I: pbuilder: network access will be disabled during build I: Current time: Sun Nov 27 14:04:47 +14 2022 I: pbuilder-time-stamp: 1669507487 I: Building the build Environment I: extracting base tarball [/var/cache/pbuilder/bullseye-reproducible-base.tgz] I: copying local configuration I: mounting /proc filesystem I: mounting /sys filesystem I: creating /{dev,run}/shm I: mounting /dev/pts filesystem I: redirecting /dev/ptmx to /dev/pts/ptmx I: policy-rc.d already exists I: Copying source file I: copying [molds_0.3.1-1.dsc] I: copying [./molds_0.3.1.orig.tar.gz] I: copying [./molds_0.3.1-1.debian.tar.xz] I: Extracting source gpgv: unknown type of key resource 'trustedkeys.kbx' gpgv: keyblock resource '/tmp/dpkg-verify-sig.UFabu6r4/trustedkeys.kbx': General error gpgv: Signature made Mon Oct 27 09:15:58 2014 +14 gpgv: using RSA key DC686A27B43481B0 gpgv: Can't check signature: No public key dpkg-source: warning: failed to verify signature on ./molds_0.3.1-1.dsc dpkg-source: info: extracting molds in molds-0.3.1 dpkg-source: info: unpacking molds_0.3.1.orig.tar.gz dpkg-source: info: unpacking molds_0.3.1-1.debian.tar.xz dpkg-source: info: using patch list from debian/patches/series dpkg-source: info: applying makefile_flags.patch dpkg-source: info: applying testsuite_output.patch dpkg-source: info: applying fix-ftbfs-with-GCC-4.9.patch I: using fakeroot in build. I: Installing the build-deps I: user script /srv/workspace/pbuilder/1465809/tmp/hooks/D01_modify_environment starting debug: Running on ionos5-amd64. I: Changing host+domainname to test build reproducibility I: Adding a custom variable just for the fun of it... I: Changing /bin/sh to bash Removing 'diversion of /bin/sh to /bin/sh.distrib by dash' Adding 'diversion of /bin/sh to /bin/sh.distrib by bash' Removing 'diversion of /usr/share/man/man1/sh.1.gz to /usr/share/man/man1/sh.distrib.1.gz by dash' Adding 'diversion of /usr/share/man/man1/sh.1.gz to /usr/share/man/man1/sh.distrib.1.gz by bash' I: Setting pbuilder2's login shell to /bin/bash I: Setting pbuilder2's GECOS to second user,second room,second work-phone,second home-phone,second other I: user script /srv/workspace/pbuilder/1465809/tmp/hooks/D01_modify_environment finished I: user script /srv/workspace/pbuilder/1465809/tmp/hooks/D02_print_environment starting I: set BASH=/bin/sh BASHOPTS=checkwinsize:cmdhist:complete_fullquote:extquote:force_fignore:globasciiranges:hostcomplete:interactive_comments:progcomp:promptvars:sourcepath BASH_ALIASES=() BASH_ARGC=() BASH_ARGV=() BASH_CMDS=() BASH_LINENO=([0]="12" [1]="0") BASH_SOURCE=([0]="/tmp/hooks/D02_print_environment" [1]="/tmp/hooks/D02_print_environment") BASH_VERSINFO=([0]="5" [1]="1" [2]="4" [3]="1" [4]="release" [5]="x86_64-pc-linux-gnu") BASH_VERSION='5.1.4(1)-release' BUILDDIR=/build BUILDUSERGECOS='second user,second room,second work-phone,second home-phone,second other' BUILDUSERNAME=pbuilder2 BUILD_ARCH=amd64 DEBIAN_FRONTEND=noninteractive DEB_BUILD_OPTIONS='buildinfo=+all reproducible=+all,-fixfilepath parallel=16' DIRSTACK=() DISTRIBUTION= EUID=0 FUNCNAME=([0]="Echo" [1]="main") GROUPS=() HOME=/root HOSTNAME=i-capture-the-hostname HOSTTYPE=x86_64 HOST_ARCH=amd64 IFS=' ' INVOCATION_ID=eb18f1263bb84aac8dfedd4db01d16f9 LANG=C LANGUAGE=et_EE:et LC_ALL=C MACHTYPE=x86_64-pc-linux-gnu MAIL=/var/mail/root OPTERR=1 OPTIND=1 OSTYPE=linux-gnu PATH=/usr/sbin:/usr/bin:/sbin:/bin:/usr/games:/i/capture/the/path PBCURRENTCOMMANDLINEOPERATION=build PBUILDER_OPERATION=build PBUILDER_PKGDATADIR=/usr/share/pbuilder PBUILDER_PKGLIBDIR=/usr/lib/pbuilder PBUILDER_SYSCONFDIR=/etc PIPESTATUS=([0]="0") POSIXLY_CORRECT=y PPID=1465809 PS4='+ ' PWD=/ SHELL=/bin/bash SHELLOPTS=braceexpand:errexit:hashall:interactive-comments:posix SHLVL=3 SUDO_COMMAND='/usr/bin/timeout -k 24.1h 24h /usr/bin/ionice -c 3 /usr/bin/nice -n 11 /usr/bin/unshare --uts -- /usr/sbin/pbuilder --build --configfile /srv/reproducible-results/rbuild-debian/tmp.lpqh5vJjyN/pbuilderrc_ijUO --hookdir /etc/pbuilder/rebuild-hooks --debbuildopts -b --basetgz /var/cache/pbuilder/bullseye-reproducible-base.tgz --buildresult /srv/reproducible-results/rbuild-debian/tmp.lpqh5vJjyN/b2 --logfile b2/build.log molds_0.3.1-1.dsc' SUDO_GID=110 SUDO_UID=105 SUDO_USER=jenkins TERM=unknown TZ=/usr/share/zoneinfo/Etc/GMT-14 UID=0 USER=root _='I: set' http_proxy=http://85.184.249.68:3128 I: uname -a Linux i-capture-the-hostname 5.14.0-0.bpo.2-amd64 #1 SMP Debian 5.14.9-2~bpo11+1 (2021-10-10) x86_64 GNU/Linux I: ls -l /bin total 5476 -rwxr-xr-x 1 root root 1234376 Aug 5 2021 bash -rwxr-xr-x 3 root root 38984 Jul 21 2020 bunzip2 -rwxr-xr-x 3 root root 38984 Jul 21 2020 bzcat lrwxrwxrwx 1 root root 6 Jul 21 2020 bzcmp -> bzdiff -rwxr-xr-x 1 root root 2225 Jul 21 2020 bzdiff lrwxrwxrwx 1 root root 6 Jul 21 2020 bzegrep -> bzgrep -rwxr-xr-x 1 root root 4877 Sep 5 2019 bzexe lrwxrwxrwx 1 root root 6 Jul 21 2020 bzfgrep -> bzgrep -rwxr-xr-x 1 root root 3775 Jul 21 2020 bzgrep -rwxr-xr-x 3 root root 38984 Jul 21 2020 bzip2 -rwxr-xr-x 1 root root 18424 Jul 21 2020 bzip2recover lrwxrwxrwx 1 root root 6 Jul 21 2020 bzless -> bzmore -rwxr-xr-x 1 root root 1297 Jul 21 2020 bzmore -rwxr-xr-x 1 root root 43936 Sep 24 2020 cat -rwxr-xr-x 1 root root 72672 Sep 24 2020 chgrp -rwxr-xr-x 1 root root 64448 Sep 24 2020 chmod -rwxr-xr-x 1 root root 72672 Sep 24 2020 chown -rwxr-xr-x 1 root root 151168 Sep 24 2020 cp -rwxr-xr-x 1 root root 125560 Dec 11 2020 dash -rwxr-xr-x 1 root root 113664 Sep 24 2020 date -rwxr-xr-x 1 root root 80968 Sep 24 2020 dd -rwxr-xr-x 1 root root 93936 Sep 24 2020 df -rwxr-xr-x 1 root root 147176 Sep 24 2020 dir -rwxr-xr-x 1 root root 84440 Jul 29 2021 dmesg lrwxrwxrwx 1 root root 8 Nov 8 2019 dnsdomainname -> hostname lrwxrwxrwx 1 root root 8 Nov 8 2019 domainname -> hostname -rwxr-xr-x 1 root root 39712 Sep 24 2020 echo -rwxr-xr-x 1 root root 28 Nov 10 2020 egrep -rwxr-xr-x 1 root root 39680 Sep 24 2020 false -rwxr-xr-x 1 root root 28 Nov 10 2020 fgrep -rwxr-xr-x 1 root root 69032 Jul 29 2021 findmnt -rwsr-xr-x 1 root root 34896 Feb 27 2021 fusermount -rwxr-xr-x 1 root root 203072 Nov 10 2020 grep -rwxr-xr-x 2 root root 2346 Mar 3 2021 gunzip -rwxr-xr-x 1 root root 6376 Mar 3 2021 gzexe -rwxr-xr-x 1 root root 98048 Mar 3 2021 gzip -rwxr-xr-x 1 root root 22600 Nov 8 2019 hostname -rwxr-xr-x 1 root root 72840 Sep 24 2020 ln -rwxr-xr-x 1 root root 56952 Feb 8 2020 login -rwxr-xr-x 1 root root 147176 Sep 24 2020 ls -rwxr-xr-x 1 root root 149736 Jul 29 2021 lsblk -rwxr-xr-x 1 root root 85184 Sep 24 2020 mkdir -rwxr-xr-x 1 root root 76896 Sep 24 2020 mknod -rwxr-xr-x 1 root root 48064 Sep 24 2020 mktemp -rwxr-xr-x 1 root root 59632 Jul 29 2021 more -rwsr-xr-x 1 root root 55528 Jul 29 2021 mount -rwxr-xr-x 1 root root 18664 Jul 29 2021 mountpoint -rwxr-xr-x 1 root root 147080 Sep 24 2020 mv lrwxrwxrwx 1 root root 8 Nov 8 2019 nisdomainname -> hostname lrwxrwxrwx 1 root root 14 Apr 19 2021 pidof -> /sbin/killall5 -rwxr-xr-x 1 root root 43872 Sep 24 2020 pwd lrwxrwxrwx 1 root root 4 Aug 5 2021 rbash -> bash -rwxr-xr-x 1 root root 52032 Sep 24 2020 readlink -rwxr-xr-x 1 root root 72704 Sep 24 2020 rm -rwxr-xr-x 1 root root 52032 Sep 24 2020 rmdir -rwxr-xr-x 1 root root 27472 Sep 28 2020 run-parts -rwxr-xr-x 1 root root 122224 Dec 23 2018 sed lrwxrwxrwx 1 root root 4 Nov 27 14:05 sh -> bash lrwxrwxrwx 1 root root 4 Nov 24 08:04 sh.distrib -> dash -rwxr-xr-x 1 root root 43808 Sep 24 2020 sleep -rwxr-xr-x 1 root root 84928 Sep 24 2020 stty -rwsr-xr-x 1 root root 71912 Jul 29 2021 su -rwxr-xr-x 1 root root 39744 Sep 24 2020 sync -rwxr-xr-x 1 root root 531928 Feb 17 2021 tar -rwxr-xr-x 1 root root 14456 Sep 28 2020 tempfile -rwxr-xr-x 1 root root 101408 Sep 24 2020 touch -rwxr-xr-x 1 root root 39680 Sep 24 2020 true -rwxr-xr-x 1 root root 14328 Feb 27 2021 ulockmgr_server -rwsr-xr-x 1 root root 35040 Jul 29 2021 umount -rwxr-xr-x 1 root root 39744 Sep 24 2020 uname -rwxr-xr-x 2 root root 2346 Mar 3 2021 uncompress -rwxr-xr-x 1 root root 147176 Sep 24 2020 vdir -rwxr-xr-x 1 root root 63744 Jul 29 2021 wdctl lrwxrwxrwx 1 root root 8 Nov 8 2019 ypdomainname -> hostname -rwxr-xr-x 1 root root 1984 Mar 3 2021 zcat -rwxr-xr-x 1 root root 1678 Mar 3 2021 zcmp -rwxr-xr-x 1 root root 5880 Mar 3 2021 zdiff -rwxr-xr-x 1 root root 29 Mar 3 2021 zegrep -rwxr-xr-x 1 root root 29 Mar 3 2021 zfgrep -rwxr-xr-x 1 root root 2081 Mar 3 2021 zforce -rwxr-xr-x 1 root root 7585 Mar 3 2021 zgrep -rwxr-xr-x 1 root root 2206 Mar 3 2021 zless -rwxr-xr-x 1 root root 1842 Mar 3 2021 zmore -rwxr-xr-x 1 root root 4553 Mar 3 2021 znew I: user script /srv/workspace/pbuilder/1465809/tmp/hooks/D02_print_environment finished -> Attempting to satisfy build-dependencies -> Creating pbuilder-satisfydepends-dummy package Package: pbuilder-satisfydepends-dummy Version: 0.invalid.0 Architecture: amd64 Maintainer: Debian Pbuilder Team Description: Dummy package to satisfy dependencies with aptitude - created by pbuilder This package was created automatically by pbuilder to satisfy the build-dependencies of the package being currently built. Depends: debhelper (>= 7.0.50~), ruby, gawk, libopenblas-dev, liblapacke-dev, libblas-dev, libboost-dev, libboost-mpi-dev, libboost-serialization-dev, libboost-thread-dev, mpi-default-bin, mpi-default-dev dpkg-deb: building package 'pbuilder-satisfydepends-dummy' in '/tmp/satisfydepends-aptitude/pbuilder-satisfydepends-dummy.deb'. Selecting previously unselected package pbuilder-satisfydepends-dummy. (Reading database ... 19655 files and directories currently installed.) Preparing to unpack .../pbuilder-satisfydepends-dummy.deb ... Unpacking pbuilder-satisfydepends-dummy (0.invalid.0) ... dpkg: pbuilder-satisfydepends-dummy: dependency problems, but configuring anyway as you requested: pbuilder-satisfydepends-dummy depends on debhelper (>= 7.0.50~); however: Package debhelper is not installed. pbuilder-satisfydepends-dummy depends on ruby; however: Package ruby is not installed. pbuilder-satisfydepends-dummy depends on gawk; however: Package gawk is not installed. pbuilder-satisfydepends-dummy depends on libopenblas-dev; however: Package libopenblas-dev is not installed. pbuilder-satisfydepends-dummy depends on liblapacke-dev; however: Package liblapacke-dev is not installed. pbuilder-satisfydepends-dummy depends on libblas-dev; however: Package libblas-dev is not installed. pbuilder-satisfydepends-dummy depends on libboost-dev; however: Package libboost-dev is not installed. pbuilder-satisfydepends-dummy depends on libboost-mpi-dev; however: Package libboost-mpi-dev is not installed. pbuilder-satisfydepends-dummy depends on libboost-serialization-dev; however: Package libboost-serialization-dev is not installed. pbuilder-satisfydepends-dummy depends on libboost-thread-dev; however: Package libboost-thread-dev is not installed. pbuilder-satisfydepends-dummy depends on mpi-default-bin; however: Package mpi-default-bin is not installed. pbuilder-satisfydepends-dummy depends on mpi-default-dev; however: Package mpi-default-dev is not installed. Setting up pbuilder-satisfydepends-dummy (0.invalid.0) ... Reading package lists... Building dependency tree... Reading state information... Initializing package states... Writing extended state information... Building tag database... pbuilder-satisfydepends-dummy is already installed at the requested version (0.invalid.0) pbuilder-satisfydepends-dummy is already installed at the requested version (0.invalid.0) The following NEW packages will be installed: autoconf{a} automake{a} autopoint{a} autotools-dev{a} bsdextrautils{a} ca-certificates{a} debhelper{a} dh-autoreconf{a} dh-strip-nondeterminism{a} dwz{a} file{a} gawk{a} gettext{a} gettext-base{a} gfortran-10{a} groff-base{a} ibverbs-providers{a} intltool-debian{a} libarchive-zip-perl{a} libblas-dev{a} libblas3{a} libboost-atomic1.74-dev{a} libboost-atomic1.74.0{a} libboost-chrono1.74-dev{a} libboost-chrono1.74.0{a} libboost-date-time1.74-dev{a} libboost-date-time1.74.0{a} libboost-dev{a} libboost-mpi-dev{a} libboost-mpi1.74-dev{a} libboost-mpi1.74.0{a} libboost-serialization-dev{a} libboost-serialization1.74-dev{a} libboost-serialization1.74.0{a} libboost-system1.74-dev{a} libboost-system1.74.0{a} libboost-thread-dev{a} libboost-thread1.74-dev{a} libboost-thread1.74.0{a} libboost1.74-dev{a} libbsd0{a} libcbor0{a} libdebhelper-perl{a} libedit2{a} libelf1{a} libevent-2.1-7{a} libevent-core-2.1-7{a} libevent-dev{a} libevent-extra-2.1-7{a} libevent-openssl-2.1-7{a} libevent-pthreads-2.1-7{a} libfabric1{a} libfido2-1{a} libfile-stripnondeterminism-perl{a} libgfortran-10-dev{a} libgfortran5{a} libhwloc-dev{a} libhwloc-plugins{a} libhwloc15{a} libibverbs-dev{a} libibverbs1{a} libicu67{a} libjs-jquery{a} libjs-jquery-ui{a} liblapacke{a} liblapacke-dev{a} libltdl-dev{a} libltdl7{a} libmagic-mgc{a} libmagic1{a} libmd0{a} libnl-3-200{a} libnl-3-dev{a} libnl-route-3-200{a} libnl-route-3-dev{a} libnuma-dev{a} libnuma1{a} libopenblas-dev{a} libopenblas-pthread-dev{a} libopenblas0{a} libopenblas0-pthread{a} libopenmpi-dev{a} libopenmpi3{a} libpciaccess0{a} libpipeline1{a} libpmix-dev{a} libpmix2{a} libpsm-infinipath1{a} libpsm2-2{a} librdmacm1{a} libreadline8{a} libruby2.7{a} libsigsegv2{a} libsub-override-perl{a} libtmglib-dev{a} libtmglib3{a} libtool{a} libuchardet0{a} libucx0{a} libx11-6{a} libx11-data{a} libxau6{a} libxcb1{a} libxdmcp6{a} libxext6{a} libxml2{a} libxnvctrl0{a} libyaml-0-2{a} m4{a} man-db{a} mpi-default-bin{a} mpi-default-dev{a} ocl-icd-libopencl1{a} openmpi-bin{a} openmpi-common{a} openssh-client{a} openssl{a} po-debconf{a} rake{a} readline-common{a} ruby{a} ruby-minitest{a} ruby-net-telnet{a} ruby-power-assert{a} ruby-rubygems{a} ruby-test-unit{a} ruby-xmlrpc{a} ruby2.7{a} rubygems-integration{a} sensible-utils{a} zlib1g-dev{a} The following packages are RECOMMENDED but will NOT be installed: curl fonts-lato javascript-common libarchive-cpio-perl libcoarrays-openmpi-dev libmail-sendmail-perl lynx wget xauth zip 0 packages upgraded, 131 newly installed, 0 to remove and 0 not upgraded. Need to get 75.4 MB of archives. After unpacking 479 MB will be used. Writing extended state information... Get: 1 http://deb.debian.org/debian bullseye/main amd64 bsdextrautils amd64 2.36.1-8 [145 kB] Get: 2 http://deb.debian.org/debian bullseye/main amd64 libuchardet0 amd64 0.0.7-1 [67.8 kB] Get: 3 http://deb.debian.org/debian bullseye/main amd64 groff-base amd64 1.22.4-6 [936 kB] Get: 4 http://deb.debian.org/debian bullseye/main amd64 libpipeline1 amd64 1.5.3-1 [34.3 kB] Get: 5 http://deb.debian.org/debian bullseye/main amd64 man-db amd64 2.9.4-2 [1354 kB] Get: 6 http://deb.debian.org/debian bullseye/main amd64 readline-common all 8.1-1 [73.7 kB] Get: 7 http://deb.debian.org/debian bullseye/main amd64 libreadline8 amd64 8.1-1 [169 kB] Get: 8 http://deb.debian.org/debian bullseye/main amd64 libsigsegv2 amd64 2.13-1 [34.8 kB] Get: 9 http://deb.debian.org/debian bullseye/main amd64 gawk amd64 1:5.1.0-1 [605 kB] Get: 10 http://deb.debian.org/debian bullseye/main amd64 sensible-utils all 0.0.14 [14.8 kB] Get: 11 http://deb.debian.org/debian bullseye/main amd64 openssl amd64 1.1.1k-1+deb11u1 [851 kB] Get: 12 http://deb.debian.org/debian bullseye/main amd64 ca-certificates all 20210119 [158 kB] Get: 13 http://deb.debian.org/debian bullseye/main amd64 libmagic-mgc amd64 1:5.39-3 [273 kB] Get: 14 http://deb.debian.org/debian bullseye/main amd64 libmagic1 amd64 1:5.39-3 [126 kB] Get: 15 http://deb.debian.org/debian bullseye/main amd64 file amd64 1:5.39-3 [69.1 kB] Get: 16 http://deb.debian.org/debian bullseye/main amd64 gettext-base amd64 0.21-4 [175 kB] Get: 17 http://deb.debian.org/debian bullseye/main amd64 libmd0 amd64 1.0.3-3 [28.0 kB] Get: 18 http://deb.debian.org/debian bullseye/main amd64 libbsd0 amd64 0.11.3-1 [108 kB] Get: 19 http://deb.debian.org/debian bullseye/main amd64 libedit2 amd64 3.1-20191231-2+b1 [96.7 kB] Get: 20 http://deb.debian.org/debian bullseye/main amd64 libcbor0 amd64 0.5.0+dfsg-2 [24.0 kB] Get: 21 http://deb.debian.org/debian bullseye/main amd64 libfido2-1 amd64 1.6.0-2 [53.3 kB] Get: 22 http://deb.debian.org/debian bullseye/main amd64 openssh-client amd64 1:8.4p1-5 [929 kB] Get: 23 http://deb.debian.org/debian bullseye/main amd64 m4 amd64 1.4.18-5 [204 kB] Get: 24 http://deb.debian.org/debian bullseye/main amd64 autoconf all 2.69-14 [313 kB] Get: 25 http://deb.debian.org/debian bullseye/main amd64 autotools-dev all 20180224.1+nmu1 [77.1 kB] Get: 26 http://deb.debian.org/debian bullseye/main amd64 automake all 1:1.16.3-2 [814 kB] Get: 27 http://deb.debian.org/debian bullseye/main amd64 autopoint all 0.21-4 [510 kB] Get: 28 http://deb.debian.org/debian bullseye/main amd64 libdebhelper-perl all 13.3.4 [189 kB] Get: 29 http://deb.debian.org/debian bullseye/main amd64 libtool all 2.4.6-15 [513 kB] Get: 30 http://deb.debian.org/debian bullseye/main amd64 dh-autoreconf all 20 [17.1 kB] Get: 31 http://deb.debian.org/debian bullseye/main amd64 libarchive-zip-perl all 1.68-1 [104 kB] Get: 32 http://deb.debian.org/debian bullseye/main amd64 libsub-override-perl all 0.09-2 [10.2 kB] Get: 33 http://deb.debian.org/debian bullseye/main amd64 libfile-stripnondeterminism-perl all 1.12.0-1 [26.3 kB] Get: 34 http://deb.debian.org/debian bullseye/main amd64 dh-strip-nondeterminism all 1.12.0-1 [15.4 kB] Get: 35 http://deb.debian.org/debian bullseye/main amd64 libelf1 amd64 0.183-1 [165 kB] Get: 36 http://deb.debian.org/debian bullseye/main amd64 dwz amd64 0.13+20210201-1 [175 kB] Get: 37 http://deb.debian.org/debian bullseye/main amd64 libicu67 amd64 67.1-7 [8622 kB] Get: 38 http://deb.debian.org/debian bullseye/main amd64 libxml2 amd64 2.9.10+dfsg-6.7 [693 kB] Get: 39 http://deb.debian.org/debian bullseye/main amd64 gettext amd64 0.21-4 [1311 kB] Get: 40 http://deb.debian.org/debian bullseye/main amd64 intltool-debian all 0.35.0+20060710.5 [26.8 kB] Get: 41 http://deb.debian.org/debian bullseye/main amd64 po-debconf all 1.0.21+nmu1 [248 kB] Get: 42 http://deb.debian.org/debian bullseye/main amd64 debhelper all 13.3.4 [1049 kB] Get: 43 http://deb.debian.org/debian bullseye/main amd64 libgfortran5 amd64 10.2.1-6 [727 kB] Get: 44 http://deb.debian.org/debian bullseye/main amd64 libgfortran-10-dev amd64 10.2.1-6 [769 kB] Get: 45 http://deb.debian.org/debian bullseye/main amd64 gfortran-10 amd64 10.2.1-6 [9447 kB] Get: 46 http://deb.debian.org/debian bullseye/main amd64 libnl-3-200 amd64 3.4.0-1+b1 [63.6 kB] Get: 47 http://deb.debian.org/debian bullseye/main amd64 libnl-route-3-200 amd64 3.4.0-1+b1 [161 kB] Get: 48 http://deb.debian.org/debian bullseye/main amd64 libibverbs1 amd64 33.2-1 [59.4 kB] Get: 49 http://deb.debian.org/debian bullseye/main amd64 ibverbs-providers amd64 33.2-1 [253 kB] Get: 50 http://deb.debian.org/debian bullseye/main amd64 libblas3 amd64 3.9.0-3 [153 kB] Get: 51 http://deb.debian.org/debian bullseye/main amd64 libblas-dev amd64 3.9.0-3 [161 kB] Get: 52 http://deb.debian.org/debian bullseye/main amd64 libboost1.74-dev amd64 1.74.0-9 [9534 kB] Get: 53 http://deb.debian.org/debian bullseye/main amd64 libboost-atomic1.74.0 amd64 1.74.0-9 [244 kB] Get: 54 http://deb.debian.org/debian bullseye/main amd64 libboost-atomic1.74-dev amd64 1.74.0-9 [245 kB] Get: 55 http://deb.debian.org/debian bullseye/main amd64 libboost-chrono1.74.0 amd64 1.74.0-9 [252 kB] Get: 56 http://deb.debian.org/debian bullseye/main amd64 libboost-chrono1.74-dev amd64 1.74.0-9 [260 kB] Get: 57 http://deb.debian.org/debian bullseye/main amd64 libboost-date-time1.74.0 amd64 1.74.0-9 [241 kB] Get: 58 http://deb.debian.org/debian bullseye/main amd64 libboost-serialization1.74.0 amd64 1.74.0-9 [340 kB] Get: 59 http://deb.debian.org/debian bullseye/main amd64 libboost-serialization1.74-dev amd64 1.74.0-9 [383 kB] Get: 60 http://deb.debian.org/debian bullseye/main amd64 libboost-date-time1.74-dev amd64 1.74.0-9 [250 kB] Get: 61 http://deb.debian.org/debian bullseye/main amd64 libboost-dev amd64 1.74.0.3 [4548 B] Get: 62 http://deb.debian.org/debian bullseye/main amd64 libevent-core-2.1-7 amd64 2.1.12-stable-1 [139 kB] Get: 63 http://deb.debian.org/debian bullseye/main amd64 libevent-pthreads-2.1-7 amd64 2.1.12-stable-1 [57.1 kB] Get: 64 http://deb.debian.org/debian bullseye/main amd64 libpsm-infinipath1 amd64 3.3+20.604758e7-6.1 [169 kB] Get: 65 http://deb.debian.org/debian bullseye/main amd64 libnuma1 amd64 2.0.12-1+b1 [26.3 kB] Get: 66 http://deb.debian.org/debian bullseye/main amd64 libpsm2-2 amd64 11.2.185-1 [181 kB] Get: 67 http://deb.debian.org/debian bullseye/main amd64 librdmacm1 amd64 33.2-1 [68.9 kB] Get: 68 http://deb.debian.org/debian bullseye/main amd64 libfabric1 amd64 1.11.0-2 [521 kB] Get: 69 http://deb.debian.org/debian bullseye/main amd64 libhwloc15 amd64 2.4.1+dfsg-1 [150 kB] Get: 70 http://deb.debian.org/debian bullseye/main amd64 libpciaccess0 amd64 0.16-1 [53.6 kB] Get: 71 http://deb.debian.org/debian bullseye/main amd64 libxau6 amd64 1:1.0.9-1 [19.7 kB] Get: 72 http://deb.debian.org/debian bullseye/main amd64 libxdmcp6 amd64 1:1.1.2-3 [26.3 kB] Get: 73 http://deb.debian.org/debian bullseye/main amd64 libxcb1 amd64 1.14-3 [140 kB] Get: 74 http://deb.debian.org/debian bullseye/main amd64 libx11-data all 2:1.7.2-1 [311 kB] Get: 75 http://deb.debian.org/debian bullseye/main amd64 libx11-6 amd64 2:1.7.2-1 [772 kB] Get: 76 http://deb.debian.org/debian bullseye/main amd64 libxext6 amd64 2:1.3.3-1.1 [52.7 kB] Get: 77 http://deb.debian.org/debian bullseye/main amd64 libxnvctrl0 amd64 460.91.03-1 [26.9 kB] Get: 78 http://deb.debian.org/debian bullseye/main amd64 ocl-icd-libopencl1 amd64 2.2.14-2 [42.5 kB] Get: 79 http://deb.debian.org/debian bullseye/main amd64 libhwloc-plugins amd64 2.4.1+dfsg-1 [21.4 kB] Get: 80 http://deb.debian.org/debian bullseye/main amd64 libpmix2 amd64 4.0.0-4.1 [552 kB] Get: 81 http://deb.debian.org/debian bullseye/main amd64 libucx0 amd64 1.10.1~rc1+really.1.10.0-1 [649 kB] Get: 82 http://deb.debian.org/debian bullseye/main amd64 libopenmpi3 amd64 4.1.0-10 [2370 kB] Get: 83 http://deb.debian.org/debian bullseye/main amd64 libboost-mpi1.74.0 amd64 1.74.0-9 [281 kB] Get: 84 http://deb.debian.org/debian bullseye/main amd64 openmpi-common all 4.1.0-10 [179 kB] Get: 85 http://deb.debian.org/debian bullseye/main amd64 libnl-3-dev amd64 3.4.0-1+b1 [102 kB] Get: 86 http://deb.debian.org/debian bullseye/main amd64 libnl-route-3-dev amd64 3.4.0-1+b1 [176 kB] Get: 87 http://deb.debian.org/debian bullseye/main amd64 libibverbs-dev amd64 33.2-1 [487 kB] Get: 88 http://deb.debian.org/debian bullseye/main amd64 libnuma-dev amd64 2.0.12-1+b1 [39.3 kB] Get: 89 http://deb.debian.org/debian bullseye/main amd64 libltdl7 amd64 2.4.6-15 [391 kB] Get: 90 http://deb.debian.org/debian bullseye/main amd64 libltdl-dev amd64 2.4.6-15 [162 kB] Get: 91 http://deb.debian.org/debian bullseye/main amd64 libhwloc-dev amd64 2.4.1+dfsg-1 [231 kB] Get: 92 http://deb.debian.org/debian bullseye/main amd64 libevent-2.1-7 amd64 2.1.12-stable-1 [188 kB] Get: 93 http://deb.debian.org/debian bullseye/main amd64 libevent-extra-2.1-7 amd64 2.1.12-stable-1 [110 kB] Get: 94 http://deb.debian.org/debian bullseye/main amd64 libevent-openssl-2.1-7 amd64 2.1.12-stable-1 [64.1 kB] Get: 95 http://deb.debian.org/debian bullseye/main amd64 libevent-dev amd64 2.1.12-stable-1 [311 kB] Get: 96 http://deb.debian.org/debian bullseye/main amd64 zlib1g-dev amd64 1:1.2.11.dfsg-2 [190 kB] Get: 97 http://deb.debian.org/debian bullseye/main amd64 libpmix-dev amd64 4.0.0-4.1 [655 kB] Get: 98 http://deb.debian.org/debian bullseye/main amd64 libjs-jquery all 3.5.1+dfsg+~3.5.5-7 [315 kB] Get: 99 http://deb.debian.org/debian bullseye/main amd64 libjs-jquery-ui all 1.12.1+dfsg-8 [232 kB] Get: 100 http://deb.debian.org/debian bullseye/main amd64 openmpi-bin amd64 4.1.0-10 [238 kB] Get: 101 http://deb.debian.org/debian bullseye/main amd64 libopenmpi-dev amd64 4.1.0-10 [1192 kB] Get: 102 http://deb.debian.org/debian bullseye/main amd64 mpi-default-dev amd64 1.13 [5476 B] Get: 103 http://deb.debian.org/debian bullseye/main amd64 libboost-mpi1.74-dev amd64 1.74.0-9 [303 kB] Get: 104 http://deb.debian.org/debian bullseye/main amd64 libboost-mpi-dev amd64 1.74.0.3 [4420 B] Get: 105 http://deb.debian.org/debian bullseye/main amd64 libboost-serialization-dev amd64 1.74.0.3 [4560 B] Get: 106 http://deb.debian.org/debian bullseye/main amd64 libboost-system1.74.0 amd64 1.74.0-9 [241 kB] Get: 107 http://deb.debian.org/debian bullseye/main amd64 libboost-system1.74-dev amd64 1.74.0-9 [243 kB] Get: 108 http://deb.debian.org/debian bullseye/main amd64 libboost-thread1.74.0 amd64 1.74.0-9 [279 kB] Get: 109 http://deb.debian.org/debian bullseye/main amd64 libboost-thread1.74-dev amd64 1.74.0-9 [290 kB] Get: 110 http://deb.debian.org/debian bullseye/main amd64 libboost-thread-dev amd64 1.74.0.3 [4356 B] Get: 111 http://deb.debian.org/debian bullseye/main amd64 libopenblas0-pthread amd64 0.3.13+ds-3 [6034 kB] Get: 112 http://deb.debian.org/debian bullseye/main amd64 libtmglib3 amd64 3.9.0-3 [134 kB] Get: 113 http://deb.debian.org/debian bullseye/main amd64 liblapacke amd64 3.9.0-3 [371 kB] Get: 114 http://deb.debian.org/debian bullseye/main amd64 libopenblas-pthread-dev amd64 0.3.13+ds-3 [4477 kB] Get: 115 http://deb.debian.org/debian bullseye/main amd64 libtmglib-dev amd64 3.9.0-3 [135 kB] Get: 116 http://deb.debian.org/debian bullseye/main amd64 liblapacke-dev amd64 3.9.0-3 [332 kB] Get: 117 http://deb.debian.org/debian bullseye/main amd64 libopenblas0 amd64 0.3.13+ds-3 [32.8 kB] Get: 118 http://deb.debian.org/debian bullseye/main amd64 libopenblas-dev amd64 0.3.13+ds-3 [44.1 kB] Get: 119 http://deb.debian.org/debian bullseye/main amd64 rubygems-integration all 1.18 [6704 B] Get: 120 http://deb.debian.org/debian bullseye/main amd64 ruby2.7 amd64 2.7.4-1 [747 kB] Get: 121 http://deb.debian.org/debian bullseye/main amd64 ruby-rubygems all 3.2.5-2 [281 kB] Get: 122 http://deb.debian.org/debian bullseye/main amd64 ruby amd64 1:2.7+2 [11.7 kB] Get: 123 http://deb.debian.org/debian bullseye/main amd64 rake all 13.0.3-1 [84.7 kB] Get: 124 http://deb.debian.org/debian bullseye/main amd64 ruby-minitest all 5.13.0-1 [57.3 kB] Get: 125 http://deb.debian.org/debian bullseye/main amd64 ruby-net-telnet all 0.1.1-2 [12.5 kB] Get: 126 http://deb.debian.org/debian bullseye/main amd64 ruby-power-assert all 1.1.7-2 [11.5 kB] Get: 127 http://deb.debian.org/debian bullseye/main amd64 ruby-test-unit all 3.3.9-1 [86.1 kB] Get: 128 http://deb.debian.org/debian bullseye/main amd64 ruby-xmlrpc all 0.3.0-2 [23.7 kB] Get: 129 http://deb.debian.org/debian bullseye/main amd64 libyaml-0-2 amd64 0.2.2-1 [49.6 kB] Get: 130 http://deb.debian.org/debian bullseye/main amd64 libruby2.7 amd64 2.7.4-1 [4200 kB] Get: 131 http://deb.debian.org/debian bullseye/main amd64 mpi-default-bin amd64 1.13 [4672 B] Fetched 75.4 MB in 3s (24.7 MB/s) debconf: delaying package configuration, since apt-utils is not installed Selecting previously unselected package bsdextrautils. (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 19655 files and directories currently installed.) Preparing to unpack .../0-bsdextrautils_2.36.1-8_amd64.deb ... Unpacking bsdextrautils (2.36.1-8) ... Selecting previously unselected package libuchardet0:amd64. Preparing to unpack .../1-libuchardet0_0.0.7-1_amd64.deb ... Unpacking libuchardet0:amd64 (0.0.7-1) ... Selecting previously unselected package groff-base. Preparing to unpack .../2-groff-base_1.22.4-6_amd64.deb ... Unpacking groff-base (1.22.4-6) ... Selecting previously unselected package libpipeline1:amd64. Preparing to unpack .../3-libpipeline1_1.5.3-1_amd64.deb ... Unpacking libpipeline1:amd64 (1.5.3-1) ... Selecting previously unselected package man-db. Preparing to unpack .../4-man-db_2.9.4-2_amd64.deb ... Unpacking man-db (2.9.4-2) ... Selecting previously unselected package readline-common. Preparing to unpack .../5-readline-common_8.1-1_all.deb ... Unpacking readline-common (8.1-1) ... Selecting previously unselected package libreadline8:amd64. Preparing to unpack .../6-libreadline8_8.1-1_amd64.deb ... Unpacking libreadline8:amd64 (8.1-1) ... Selecting previously unselected package libsigsegv2:amd64. Preparing to unpack .../7-libsigsegv2_2.13-1_amd64.deb ... Unpacking libsigsegv2:amd64 (2.13-1) ... Setting up readline-common (8.1-1) ... Setting up libreadline8:amd64 (8.1-1) ... Setting up libsigsegv2:amd64 (2.13-1) ... Selecting previously unselected package gawk. (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 20261 files and directories currently installed.) Preparing to unpack .../000-gawk_1%3a5.1.0-1_amd64.deb ... Unpacking gawk (1:5.1.0-1) ... Selecting previously unselected package sensible-utils. Preparing to unpack .../001-sensible-utils_0.0.14_all.deb ... Unpacking sensible-utils (0.0.14) ... Selecting previously unselected package openssl. Preparing to unpack .../002-openssl_1.1.1k-1+deb11u1_amd64.deb ... Unpacking openssl (1.1.1k-1+deb11u1) ... Selecting previously unselected package ca-certificates. Preparing to unpack .../003-ca-certificates_20210119_all.deb ... Unpacking ca-certificates (20210119) ... Selecting previously unselected package libmagic-mgc. Preparing to unpack .../004-libmagic-mgc_1%3a5.39-3_amd64.deb ... Unpacking libmagic-mgc (1:5.39-3) ... Selecting previously unselected package libmagic1:amd64. Preparing to unpack .../005-libmagic1_1%3a5.39-3_amd64.deb ... Unpacking libmagic1:amd64 (1:5.39-3) ... Selecting previously unselected package file. Preparing to unpack .../006-file_1%3a5.39-3_amd64.deb ... Unpacking file (1:5.39-3) ... Selecting previously unselected package gettext-base. Preparing to unpack .../007-gettext-base_0.21-4_amd64.deb ... Unpacking gettext-base (0.21-4) ... Selecting previously unselected package libmd0:amd64. Preparing to unpack .../008-libmd0_1.0.3-3_amd64.deb ... Unpacking libmd0:amd64 (1.0.3-3) ... Selecting previously unselected package libbsd0:amd64. Preparing to unpack .../009-libbsd0_0.11.3-1_amd64.deb ... Unpacking libbsd0:amd64 (0.11.3-1) ... Selecting previously unselected package libedit2:amd64. Preparing to unpack .../010-libedit2_3.1-20191231-2+b1_amd64.deb ... Unpacking libedit2:amd64 (3.1-20191231-2+b1) ... Selecting previously unselected package libcbor0:amd64. Preparing to unpack .../011-libcbor0_0.5.0+dfsg-2_amd64.deb ... Unpacking libcbor0:amd64 (0.5.0+dfsg-2) ... Selecting previously unselected package libfido2-1:amd64. Preparing to unpack .../012-libfido2-1_1.6.0-2_amd64.deb ... Unpacking libfido2-1:amd64 (1.6.0-2) ... Selecting previously unselected package openssh-client. Preparing to unpack .../013-openssh-client_1%3a8.4p1-5_amd64.deb ... Unpacking openssh-client (1:8.4p1-5) ... Selecting previously unselected package m4. Preparing to unpack .../014-m4_1.4.18-5_amd64.deb ... Unpacking m4 (1.4.18-5) ... Selecting previously unselected package autoconf. Preparing to unpack .../015-autoconf_2.69-14_all.deb ... Unpacking autoconf (2.69-14) ... Selecting previously unselected package autotools-dev. Preparing to unpack .../016-autotools-dev_20180224.1+nmu1_all.deb ... Unpacking autotools-dev (20180224.1+nmu1) ... Selecting previously unselected package automake. Preparing to unpack .../017-automake_1%3a1.16.3-2_all.deb ... Unpacking automake (1:1.16.3-2) ... Selecting previously unselected package autopoint. Preparing to unpack .../018-autopoint_0.21-4_all.deb ... Unpacking autopoint (0.21-4) ... Selecting previously unselected package libdebhelper-perl. Preparing to unpack .../019-libdebhelper-perl_13.3.4_all.deb ... Unpacking libdebhelper-perl (13.3.4) ... Selecting previously unselected package libtool. Preparing to unpack .../020-libtool_2.4.6-15_all.deb ... Unpacking libtool (2.4.6-15) ... Selecting previously unselected package dh-autoreconf. Preparing to unpack .../021-dh-autoreconf_20_all.deb ... Unpacking dh-autoreconf (20) ... Selecting previously unselected package libarchive-zip-perl. Preparing to unpack .../022-libarchive-zip-perl_1.68-1_all.deb ... Unpacking libarchive-zip-perl (1.68-1) ... Selecting previously unselected package libsub-override-perl. Preparing to unpack .../023-libsub-override-perl_0.09-2_all.deb ... Unpacking libsub-override-perl (0.09-2) ... Selecting previously unselected package libfile-stripnondeterminism-perl. Preparing to unpack .../024-libfile-stripnondeterminism-perl_1.12.0-1_all.deb ... Unpacking libfile-stripnondeterminism-perl (1.12.0-1) ... Selecting previously unselected package dh-strip-nondeterminism. Preparing to unpack .../025-dh-strip-nondeterminism_1.12.0-1_all.deb ... Unpacking dh-strip-nondeterminism (1.12.0-1) ... Selecting previously unselected package libelf1:amd64. Preparing to unpack .../026-libelf1_0.183-1_amd64.deb ... Unpacking libelf1:amd64 (0.183-1) ... Selecting previously unselected package dwz. Preparing to unpack .../027-dwz_0.13+20210201-1_amd64.deb ... Unpacking dwz (0.13+20210201-1) ... Selecting previously unselected package libicu67:amd64. Preparing to unpack .../028-libicu67_67.1-7_amd64.deb ... Unpacking libicu67:amd64 (67.1-7) ... Selecting previously unselected package libxml2:amd64. Preparing to unpack .../029-libxml2_2.9.10+dfsg-6.7_amd64.deb ... Unpacking libxml2:amd64 (2.9.10+dfsg-6.7) ... Selecting previously unselected package gettext. Preparing to unpack .../030-gettext_0.21-4_amd64.deb ... Unpacking gettext (0.21-4) ... Selecting previously unselected package intltool-debian. Preparing to unpack .../031-intltool-debian_0.35.0+20060710.5_all.deb ... Unpacking intltool-debian (0.35.0+20060710.5) ... Selecting previously unselected package po-debconf. Preparing to unpack .../032-po-debconf_1.0.21+nmu1_all.deb ... Unpacking po-debconf (1.0.21+nmu1) ... Selecting previously unselected package debhelper. Preparing to unpack .../033-debhelper_13.3.4_all.deb ... Unpacking debhelper (13.3.4) ... Selecting previously unselected package libgfortran5:amd64. Preparing to unpack .../034-libgfortran5_10.2.1-6_amd64.deb ... Unpacking libgfortran5:amd64 (10.2.1-6) ... Selecting previously unselected package libgfortran-10-dev:amd64. Preparing to unpack .../035-libgfortran-10-dev_10.2.1-6_amd64.deb ... Unpacking libgfortran-10-dev:amd64 (10.2.1-6) ... Selecting previously unselected package gfortran-10. Preparing to unpack .../036-gfortran-10_10.2.1-6_amd64.deb ... Unpacking gfortran-10 (10.2.1-6) ... Selecting previously unselected package libnl-3-200:amd64. Preparing to unpack .../037-libnl-3-200_3.4.0-1+b1_amd64.deb ... Unpacking libnl-3-200:amd64 (3.4.0-1+b1) ... Selecting previously unselected package libnl-route-3-200:amd64. Preparing to unpack .../038-libnl-route-3-200_3.4.0-1+b1_amd64.deb ... Unpacking libnl-route-3-200:amd64 (3.4.0-1+b1) ... Selecting previously unselected package libibverbs1:amd64. Preparing to unpack .../039-libibverbs1_33.2-1_amd64.deb ... Unpacking libibverbs1:amd64 (33.2-1) ... Selecting previously unselected package ibverbs-providers:amd64. Preparing to unpack .../040-ibverbs-providers_33.2-1_amd64.deb ... Unpacking ibverbs-providers:amd64 (33.2-1) ... Selecting previously unselected package libblas3:amd64. Preparing to unpack .../041-libblas3_3.9.0-3_amd64.deb ... Unpacking libblas3:amd64 (3.9.0-3) ... Selecting previously unselected package libblas-dev:amd64. Preparing to unpack .../042-libblas-dev_3.9.0-3_amd64.deb ... Unpacking libblas-dev:amd64 (3.9.0-3) ... Selecting previously unselected package libboost1.74-dev:amd64. Preparing to unpack .../043-libboost1.74-dev_1.74.0-9_amd64.deb ... Unpacking libboost1.74-dev:amd64 (1.74.0-9) ... Selecting previously unselected package libboost-atomic1.74.0:amd64. Preparing to unpack .../044-libboost-atomic1.74.0_1.74.0-9_amd64.deb ... Unpacking libboost-atomic1.74.0:amd64 (1.74.0-9) ... Selecting previously unselected package libboost-atomic1.74-dev:amd64. Preparing to unpack .../045-libboost-atomic1.74-dev_1.74.0-9_amd64.deb ... Unpacking libboost-atomic1.74-dev:amd64 (1.74.0-9) ... Selecting previously unselected package libboost-chrono1.74.0:amd64. Preparing to unpack .../046-libboost-chrono1.74.0_1.74.0-9_amd64.deb ... Unpacking libboost-chrono1.74.0:amd64 (1.74.0-9) ... Selecting previously unselected package libboost-chrono1.74-dev:amd64. Preparing to unpack .../047-libboost-chrono1.74-dev_1.74.0-9_amd64.deb ... Unpacking libboost-chrono1.74-dev:amd64 (1.74.0-9) ... Selecting previously unselected package libboost-date-time1.74.0:amd64. Preparing to unpack .../048-libboost-date-time1.74.0_1.74.0-9_amd64.deb ... Unpacking libboost-date-time1.74.0:amd64 (1.74.0-9) ... Selecting previously unselected package libboost-serialization1.74.0:amd64. Preparing to unpack .../049-libboost-serialization1.74.0_1.74.0-9_amd64.deb ... Unpacking libboost-serialization1.74.0:amd64 (1.74.0-9) ... Selecting previously unselected package libboost-serialization1.74-dev:amd64. Preparing to unpack .../050-libboost-serialization1.74-dev_1.74.0-9_amd64.deb ... Unpacking libboost-serialization1.74-dev:amd64 (1.74.0-9) ... Selecting previously unselected package libboost-date-time1.74-dev:amd64. Preparing to unpack .../051-libboost-date-time1.74-dev_1.74.0-9_amd64.deb ... Unpacking libboost-date-time1.74-dev:amd64 (1.74.0-9) ... Selecting previously unselected package libboost-dev:amd64. Preparing to unpack .../052-libboost-dev_1.74.0.3_amd64.deb ... Unpacking libboost-dev:amd64 (1.74.0.3) ... Selecting previously unselected package libevent-core-2.1-7:amd64. Preparing to unpack .../053-libevent-core-2.1-7_2.1.12-stable-1_amd64.deb ... Unpacking libevent-core-2.1-7:amd64 (2.1.12-stable-1) ... Selecting previously unselected package libevent-pthreads-2.1-7:amd64. 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Unpacking libpmix2:amd64 (4.0.0-4.1) ... Selecting previously unselected package libucx0:amd64. Preparing to unpack .../072-libucx0_1.10.1~rc1+really.1.10.0-1_amd64.deb ... Unpacking libucx0:amd64 (1.10.1~rc1+really.1.10.0-1) ... Selecting previously unselected package libopenmpi3:amd64. Preparing to unpack .../073-libopenmpi3_4.1.0-10_amd64.deb ... Unpacking libopenmpi3:amd64 (4.1.0-10) ... Selecting previously unselected package libboost-mpi1.74.0. Preparing to unpack .../074-libboost-mpi1.74.0_1.74.0-9_amd64.deb ... Unpacking libboost-mpi1.74.0 (1.74.0-9) ... Selecting previously unselected package openmpi-common. Preparing to unpack .../075-openmpi-common_4.1.0-10_all.deb ... Unpacking openmpi-common (4.1.0-10) ... Selecting previously unselected package libnl-3-dev:amd64. Preparing to unpack .../076-libnl-3-dev_3.4.0-1+b1_amd64.deb ... Unpacking libnl-3-dev:amd64 (3.4.0-1+b1) ... Selecting previously unselected package libnl-route-3-dev:amd64. 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Selecting previously unselected package libevent-2.1-7:amd64. Preparing to unpack .../083-libevent-2.1-7_2.1.12-stable-1_amd64.deb ... Unpacking libevent-2.1-7:amd64 (2.1.12-stable-1) ... Selecting previously unselected package libevent-extra-2.1-7:amd64. Preparing to unpack .../084-libevent-extra-2.1-7_2.1.12-stable-1_amd64.deb ... Unpacking libevent-extra-2.1-7:amd64 (2.1.12-stable-1) ... Selecting previously unselected package libevent-openssl-2.1-7:amd64. Preparing to unpack .../085-libevent-openssl-2.1-7_2.1.12-stable-1_amd64.deb ... Unpacking libevent-openssl-2.1-7:amd64 (2.1.12-stable-1) ... Selecting previously unselected package libevent-dev. Preparing to unpack .../086-libevent-dev_2.1.12-stable-1_amd64.deb ... Unpacking libevent-dev (2.1.12-stable-1) ... Selecting previously unselected package zlib1g-dev:amd64. Preparing to unpack .../087-zlib1g-dev_1%3a1.2.11.dfsg-2_amd64.deb ... Unpacking zlib1g-dev:amd64 (1:1.2.11.dfsg-2) ... 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Selecting previously unselected package libboost-mpi1.74-dev. Preparing to unpack .../094-libboost-mpi1.74-dev_1.74.0-9_amd64.deb ... Unpacking libboost-mpi1.74-dev (1.74.0-9) ... Selecting previously unselected package libboost-mpi-dev. Preparing to unpack .../095-libboost-mpi-dev_1.74.0.3_amd64.deb ... Unpacking libboost-mpi-dev (1.74.0.3) ... Selecting previously unselected package libboost-serialization-dev:amd64. Preparing to unpack .../096-libboost-serialization-dev_1.74.0.3_amd64.deb ... Unpacking libboost-serialization-dev:amd64 (1.74.0.3) ... Selecting previously unselected package libboost-system1.74.0:amd64. Preparing to unpack .../097-libboost-system1.74.0_1.74.0-9_amd64.deb ... Unpacking libboost-system1.74.0:amd64 (1.74.0-9) ... Selecting previously unselected package libboost-system1.74-dev:amd64. Preparing to unpack .../098-libboost-system1.74-dev_1.74.0-9_amd64.deb ... Unpacking libboost-system1.74-dev:amd64 (1.74.0-9) ... Selecting previously unselected package libboost-thread1.74.0:amd64. Preparing to unpack .../099-libboost-thread1.74.0_1.74.0-9_amd64.deb ... Unpacking libboost-thread1.74.0:amd64 (1.74.0-9) ... Selecting previously unselected package libboost-thread1.74-dev:amd64. Preparing to unpack .../100-libboost-thread1.74-dev_1.74.0-9_amd64.deb ... Unpacking libboost-thread1.74-dev:amd64 (1.74.0-9) ... Selecting previously unselected package libboost-thread-dev:amd64. Preparing to unpack .../101-libboost-thread-dev_1.74.0.3_amd64.deb ... Unpacking libboost-thread-dev:amd64 (1.74.0.3) ... Selecting previously unselected package libopenblas0-pthread:amd64. Preparing to unpack .../102-libopenblas0-pthread_0.3.13+ds-3_amd64.deb ... Unpacking libopenblas0-pthread:amd64 (0.3.13+ds-3) ... Selecting previously unselected package libtmglib3:amd64. Preparing to unpack .../103-libtmglib3_3.9.0-3_amd64.deb ... Unpacking libtmglib3:amd64 (3.9.0-3) ... Selecting previously unselected package liblapacke:amd64. Preparing to unpack .../104-liblapacke_3.9.0-3_amd64.deb ... Unpacking liblapacke:amd64 (3.9.0-3) ... Selecting previously unselected package libopenblas-pthread-dev:amd64. Preparing to unpack .../105-libopenblas-pthread-dev_0.3.13+ds-3_amd64.deb ... Unpacking libopenblas-pthread-dev:amd64 (0.3.13+ds-3) ... Selecting previously unselected package libtmglib-dev:amd64. Preparing to unpack .../106-libtmglib-dev_3.9.0-3_amd64.deb ... Unpacking libtmglib-dev:amd64 (3.9.0-3) ... Selecting previously unselected package liblapacke-dev:amd64. Preparing to unpack .../107-liblapacke-dev_3.9.0-3_amd64.deb ... Unpacking liblapacke-dev:amd64 (3.9.0-3) ... Selecting previously unselected package libopenblas0:amd64. Preparing to unpack .../108-libopenblas0_0.3.13+ds-3_amd64.deb ... Unpacking libopenblas0:amd64 (0.3.13+ds-3) ... Selecting previously unselected package libopenblas-dev:amd64. Preparing to unpack .../109-libopenblas-dev_0.3.13+ds-3_amd64.deb ... Unpacking libopenblas-dev:amd64 (0.3.13+ds-3) ... Selecting previously unselected package rubygems-integration. Preparing to unpack .../110-rubygems-integration_1.18_all.deb ... Unpacking rubygems-integration (1.18) ... Selecting previously unselected package ruby2.7. Preparing to unpack .../111-ruby2.7_2.7.4-1_amd64.deb ... Unpacking ruby2.7 (2.7.4-1) ... Selecting previously unselected package ruby-rubygems. Preparing to unpack .../112-ruby-rubygems_3.2.5-2_all.deb ... Unpacking ruby-rubygems (3.2.5-2) ... Selecting previously unselected package ruby. Preparing to unpack .../113-ruby_1%3a2.7+2_amd64.deb ... Unpacking ruby (1:2.7+2) ... Selecting previously unselected package rake. Preparing to unpack .../114-rake_13.0.3-1_all.deb ... Unpacking rake (13.0.3-1) ... Selecting previously unselected package ruby-minitest. Preparing to unpack .../115-ruby-minitest_5.13.0-1_all.deb ... Unpacking ruby-minitest (5.13.0-1) ... Selecting previously unselected package ruby-net-telnet. Preparing to unpack .../116-ruby-net-telnet_0.1.1-2_all.deb ... Unpacking ruby-net-telnet (0.1.1-2) ... Selecting previously unselected package ruby-power-assert. Preparing to unpack .../117-ruby-power-assert_1.1.7-2_all.deb ... Unpacking ruby-power-assert (1.1.7-2) ... Selecting previously unselected package ruby-test-unit. Preparing to unpack .../118-ruby-test-unit_3.3.9-1_all.deb ... Unpacking ruby-test-unit (3.3.9-1) ... Selecting previously unselected package ruby-xmlrpc. Preparing to unpack .../119-ruby-xmlrpc_0.3.0-2_all.deb ... Unpacking ruby-xmlrpc (0.3.0-2) ... Selecting previously unselected package libyaml-0-2:amd64. Preparing to unpack .../120-libyaml-0-2_0.2.2-1_amd64.deb ... Unpacking libyaml-0-2:amd64 (0.2.2-1) ... Selecting previously unselected package libruby2.7:amd64. Preparing to unpack .../121-libruby2.7_2.7.4-1_amd64.deb ... Unpacking libruby2.7:amd64 (2.7.4-1) ... Selecting previously unselected package mpi-default-bin. Preparing to unpack .../122-mpi-default-bin_1.13_amd64.deb ... Unpacking mpi-default-bin (1.13) ... Setting up libboost-chrono1.74.0:amd64 (1.74.0-9) ... Setting up libpipeline1:amd64 (1.5.3-1) ... Setting up libboost-system1.74.0:amd64 (1.74.0-9) ... Setting up libpciaccess0:amd64 (0.16-1) ... Setting up libxau6:amd64 (1:1.0.9-1) ... Setting up libboost1.74-dev:amd64 (1.74.0-9) ... Setting up libboost-atomic1.74.0:amd64 (1.74.0-9) ... Setting up bsdextrautils (2.36.1-8) ... update-alternatives: using /usr/bin/write.ul to provide /usr/bin/write (write) in auto mode Setting up libicu67:amd64 (67.1-7) ... Setting up ruby-power-assert (1.1.7-2) ... Setting up libmagic-mgc (1:5.39-3) ... Setting up gawk (1:5.1.0-1) ... Setting up libarchive-zip-perl (1.68-1) ... Setting up libyaml-0-2:amd64 (0.2.2-1) ... Setting up libdebhelper-perl (13.3.4) ... Setting up libboost-chrono1.74-dev:amd64 (1.74.0-9) ... Setting up libcbor0:amd64 (0.5.0+dfsg-2) ... Setting up libmagic1:amd64 (1:5.39-3) ... Setting up gettext-base (0.21-4) ... Setting up m4 (1.4.18-5) ... Setting up file (1:5.39-3) ... Setting up ruby-minitest (5.13.0-1) ... Setting up autotools-dev (20180224.1+nmu1) ... Setting up libblas3:amd64 (3.9.0-3) ... update-alternatives: using /usr/lib/x86_64-linux-gnu/blas/libblas.so.3 to provide /usr/lib/x86_64-linux-gnu/libblas.so.3 (libblas.so.3-x86_64-linux-gnu) in auto mode Setting up ruby-test-unit (3.3.9-1) ... Setting up libx11-data (2:1.7.2-1) ... Setting up libboost-system1.74-dev:amd64 (1.74.0-9) ... Setting up ruby-net-telnet (0.1.1-2) ... Setting up libhwloc15:amd64 (2.4.1+dfsg-1) ... Setting up libevent-core-2.1-7:amd64 (2.1.12-stable-1) ... Setting up libevent-2.1-7:amd64 (2.1.12-stable-1) ... Setting up autopoint (0.21-4) ... Setting up libltdl7:amd64 (2.4.6-15) ... Setting up libgfortran5:amd64 (10.2.1-6) ... Setting up autoconf (2.69-14) ... Setting up libboost-atomic1.74-dev:amd64 (1.74.0-9) ... Setting up libboost-serialization1.74.0:amd64 (1.74.0-9) ... Setting up zlib1g-dev:amd64 (1:1.2.11.dfsg-2) ... Setting up libnuma1:amd64 (2.0.12-1+b1) ... Setting up libmd0:amd64 (1.0.3-3) ... Setting up sensible-utils (0.0.14) ... Setting up ocl-icd-libopencl1:amd64 (2.2.14-2) ... Setting up libuchardet0:amd64 (0.0.7-1) ... Setting up libnl-3-200:amd64 (3.4.0-1+b1) ... Setting up libpsm2-2 (11.2.185-1) ... Setting up openmpi-common (4.1.0-10) ... Setting up libsub-override-perl (0.09-2) ... Setting up libgfortran-10-dev:amd64 (10.2.1-6) ... Setting up libboost-dev:amd64 (1.74.0.3) ... Setting up libpsm-infinipath1 (3.3+20.604758e7-6.1) ... update-alternatives: using /usr/lib/libpsm1/libpsm_infinipath.so.1.16 to provide /usr/lib/x86_64-linux-gnu/libpsm_infinipath.so.1 (libpsm_infinipath.so.1) in auto mode Setting up libjs-jquery (3.5.1+dfsg+~3.5.5-7) ... Setting up libboost-date-time1.74.0:amd64 (1.74.0-9) ... Setting up libfido2-1:amd64 (1.6.0-2) ... Setting up openssl (1.1.1k-1+deb11u1) ... Setting up libbsd0:amd64 (0.11.3-1) ... Setting up libelf1:amd64 (0.183-1) ... Setting up ruby-xmlrpc (0.3.0-2) ... Setting up libxml2:amd64 (2.9.10+dfsg-6.7) ... Setting up libblas-dev:amd64 (3.9.0-3) ... update-alternatives: using /usr/lib/x86_64-linux-gnu/blas/libblas.so to provide /usr/lib/x86_64-linux-gnu/libblas.so (libblas.so-x86_64-linux-gnu) in auto mode Setting up libboost-thread1.74.0:amd64 (1.74.0-9) ... Setting up libevent-pthreads-2.1-7:amd64 (2.1.12-stable-1) ... Setting up automake (1:1.16.3-2) ... update-alternatives: using /usr/bin/automake-1.16 to provide /usr/bin/automake (automake) in auto mode Setting up libfile-stripnondeterminism-perl (1.12.0-1) ... Setting up libxdmcp6:amd64 (1:1.1.2-3) ... Setting up libevent-extra-2.1-7:amd64 (2.1.12-stable-1) ... Setting up libxcb1:amd64 (1.14-3) ... Setting up gettext (0.21-4) ... Setting up libopenblas0-pthread:amd64 (0.3.13+ds-3) ... update-alternatives: using /usr/lib/x86_64-linux-gnu/openblas-pthread/libblas.so.3 to provide /usr/lib/x86_64-linux-gnu/libblas.so.3 (libblas.so.3-x86_64-linux-gnu) in auto mode update-alternatives: using /usr/lib/x86_64-linux-gnu/openblas-pthread/liblapack.so.3 to provide /usr/lib/x86_64-linux-gnu/liblapack.so.3 (liblapack.so.3-x86_64-linux-gnu) in auto mode update-alternatives: using /usr/lib/x86_64-linux-gnu/openblas-pthread/libopenblas.so.0 to provide /usr/lib/x86_64-linux-gnu/libopenblas.so.0 (libopenblas.so.0-x86_64-linux-gnu) in auto mode Setting up libtool (2.4.6-15) ... Setting up libedit2:amd64 (3.1-20191231-2+b1) ... Setting up libevent-openssl-2.1-7:amd64 (2.1.12-stable-1) ... Setting up intltool-debian (0.35.0+20060710.5) ... Setting up libnuma-dev:amd64 (2.0.12-1+b1) ... Setting up libnl-route-3-200:amd64 (3.4.0-1+b1) ... Setting up dh-autoreconf (20) ... Setting up libltdl-dev:amd64 (2.4.6-15) ... Setting up ca-certificates (20210119) ... Updating certificates in /etc/ssl/certs... 129 added, 0 removed; done. Setting up libtmglib3:amd64 (3.9.0-3) ... Setting up libjs-jquery-ui (1.12.1+dfsg-8) ... Setting up libevent-dev (2.1.12-stable-1) ... Setting up gfortran-10 (10.2.1-6) ... Setting up libboost-serialization1.74-dev:amd64 (1.74.0-9) ... Setting up dh-strip-nondeterminism (1.12.0-1) ... Setting up dwz (0.13+20210201-1) ... Setting up libnl-3-dev:amd64 (3.4.0-1+b1) ... Setting up libopenblas0:amd64 (0.3.13+ds-3) ... Setting up groff-base (1.22.4-6) ... Setting up liblapacke:amd64 (3.9.0-3) ... Setting up libx11-6:amd64 (2:1.7.2-1) ... Setting up libhwloc-dev:amd64 (2.4.1+dfsg-1) ... Setting up libopenblas-pthread-dev:amd64 (0.3.13+ds-3) ... update-alternatives: using /usr/lib/x86_64-linux-gnu/openblas-pthread/libblas.so to provide /usr/lib/x86_64-linux-gnu/libblas.so (libblas.so-x86_64-linux-gnu) in auto mode update-alternatives: using /usr/lib/x86_64-linux-gnu/openblas-pthread/liblapack.so to provide /usr/lib/x86_64-linux-gnu/liblapack.so (liblapack.so-x86_64-linux-gnu) in auto mode update-alternatives: using /usr/lib/x86_64-linux-gnu/openblas-pthread/libopenblas.so to provide /usr/lib/x86_64-linux-gnu/libopenblas.so (libopenblas.so-x86_64-linux-gnu) in auto mode Setting up libibverbs1:amd64 (33.2-1) ... Setting up ibverbs-providers:amd64 (33.2-1) ... Setting up openssh-client (1:8.4p1-5) ... Setting up po-debconf (1.0.21+nmu1) ... Setting up libxext6:amd64 (2:1.3.3-1.1) ... Setting up rubygems-integration (1.18) ... Setting up man-db (2.9.4-2) ... Not building database; man-db/auto-update is not 'true'. Setting up libxnvctrl0:amd64 (460.91.03-1) ... Setting up libnl-route-3-dev:amd64 (3.4.0-1+b1) ... Setting up libboost-date-time1.74-dev:amd64 (1.74.0-9) ... Setting up libopenblas-dev:amd64 (0.3.13+ds-3) ... Setting up libboost-serialization-dev:amd64 (1.74.0.3) ... Setting up libboost-thread1.74-dev:amd64 (1.74.0-9) ... Setting up libtmglib-dev:amd64 (3.9.0-3) ... Setting up libboost-thread-dev:amd64 (1.74.0.3) ... Setting up librdmacm1:amd64 (33.2-1) ... Setting up libucx0:amd64 (1.10.1~rc1+really.1.10.0-1) ... Setting up debhelper (13.3.4) ... Setting up liblapacke-dev:amd64 (3.9.0-3) ... Setting up libibverbs-dev:amd64 (33.2-1) ... Setting up libhwloc-plugins:amd64 (2.4.1+dfsg-1) ... Setting up libfabric1 (1.11.0-2) ... Setting up libpmix2:amd64 (4.0.0-4.1) ... Setting up libopenmpi3:amd64 (4.1.0-10) ... Setting up libboost-mpi1.74.0 (1.74.0-9) ... Setting up libpmix-dev:amd64 (4.0.0-4.1) ... Setting up openmpi-bin (4.1.0-10) ... update-alternatives: using /usr/bin/mpirun.openmpi to provide /usr/bin/mpirun (mpirun) in auto mode update-alternatives: using /usr/bin/mpicc.openmpi to provide /usr/bin/mpicc (mpi) in auto mode Setting up mpi-default-bin (1.13) ... Setting up libopenmpi-dev:amd64 (4.1.0-10) ... update-alternatives: using /usr/lib/x86_64-linux-gnu/openmpi/include to provide /usr/include/x86_64-linux-gnu/mpi (mpi-x86_64-linux-gnu) in auto mode Setting up mpi-default-dev (1.13) ... Setting up libboost-mpi1.74-dev (1.74.0-9) ... Setting up libboost-mpi-dev (1.74.0.3) ... Setting up rake (13.0.3-1) ... Setting up ruby-rubygems (3.2.5-2) ... Setting up libruby2.7:amd64 (2.7.4-1) ... Setting up ruby2.7 (2.7.4-1) ... Setting up ruby (1:2.7+2) ... Processing triggers for libc-bin (2.31-13+deb11u2) ... Processing triggers for ca-certificates (20210119) ... Updating certificates in /etc/ssl/certs... 0 added, 0 removed; done. Running hooks in /etc/ca-certificates/update.d... done. Reading package lists... Building dependency tree... Reading state information... Reading extended state information... Initializing package states... Writing extended state information... Building tag database... -> Finished parsing the build-deps Reading package lists... Building dependency tree... Reading state information... fakeroot is already the newest version (1.25.3-1.1). 0 upgraded, 0 newly installed, 0 to remove and 0 not upgraded. I: Building the package hostname: Name or service not known I: Running cd /build/molds-0.3.1/ && env PATH="/usr/sbin:/usr/bin:/sbin:/bin:/usr/games:/i/capture/the/path" HOME="/nonexistent/second-build" dpkg-buildpackage -us -uc -b && env PATH="/usr/sbin:/usr/bin:/sbin:/bin:/usr/games:/i/capture/the/path" HOME="/nonexistent/second-build" dpkg-genchanges -S > ../molds_0.3.1-1_source.changes dpkg-buildpackage: info: source package molds dpkg-buildpackage: info: source version 0.3.1-1 dpkg-buildpackage: info: source distribution unstable dpkg-buildpackage: info: source changed by Michael Banck dpkg-source --before-build . dpkg-buildpackage: info: host architecture amd64 dpkg-source: warning: unknown information field 'Dm-Upload-Allowed' in input data in general section of control info file fakeroot debian/rules clean dh clean dh: warning: Compatibility levels before 10 are deprecated (level 7 in use) debian/rules override_dh_auto_clean make[1]: Entering directory '/build/molds-0.3.1' (cd src; make -f Makefile_GNU clean) make[2]: Entering directory '/build/molds-0.3.1/src' mpicxx -MM base/Enums.cpp base/PrintController.cpp base/MolDSException.cpp base/MallocerFreer.cpp mpi/MpiProcess.cpp mpi/AsyncCommunicator.cpp wrappers/Blas.cpp wrappers/Lapack.cpp base/Utilities.cpp base/MathUtilities.cpp base/EularAngle.cpp base/Parameters.cpp base/atoms/Atom.cpp base/atoms/Hatom.cpp base/atoms/Liatom.cpp base/atoms/Catom.cpp base/atoms/Natom.cpp base/atoms/Oatom.cpp base/atoms/Satom.cpp base/atoms/mm/EnvironmentalPointCharge.cpp base/factories/AtomFactory.cpp base/Molecule.cpp base/InputParser.cpp base/GTOExpansionSTO.cpp base/RealSphericalHarmonicsIndex.cpp base/loggers/MOLogger.cpp base/loggers/DensityLogger.cpp base/loggers/HoleDensityLogger.cpp base/loggers/ParticleDensityLogger.cpp cndo/Cndo2.cpp indo/Indo.cpp zindo/ZindoS.cpp mndo/Mndo.cpp am1/Am1.cpp am1/Am1D.cpp pm3/Pm3.cpp pm3/Pm3D.cpp pm3/Pm3Pddg.cpp base/factories/ElectronicStructureFactory.cpp md/MD.cpp mc/MC.cpp rpmd/RPMD.cpp nasco/NASCO.cpp optimization/Optimizer.cpp optimization/ConjugateGradient.cpp optimization/SteepestDescent.cpp optimization/BFGS.cpp optimization/GEDIIS.cpp base/factories/OptimizerFactory.cpp base/MolDS.cpp Main.cpp -I/usr/include/mpi -I/usr/lib/openblas-base//include/ | sed 's/^\([^ ]\)/obj\/\1/g' | sed 's/\($*\)\.o[ :]*/\1.o : /g' > obj/objfile.dep rm -f obj/Enums.o obj/PrintController.o obj/MolDSException.o obj/MallocerFreer.o obj/MpiProcess.o obj/AsyncCommunicator.o obj/Blas.o obj/Lapack.o obj/Utilities.o obj/MathUtilities.o obj/EularAngle.o obj/Parameters.o obj/Atom.o obj/Hatom.o obj/Liatom.o obj/Catom.o obj/Natom.o obj/Oatom.o obj/Satom.o obj/EnvironmentalPointCharge.o obj/AtomFactory.o obj/Molecule.o obj/InputParser.o obj/GTOExpansionSTO.o obj/RealSphericalHarmonicsIndex.o obj/MOLogger.o obj/DensityLogger.o obj/HoleDensityLogger.o obj/ParticleDensityLogger.o obj/Cndo2.o obj/Indo.o obj/ZindoS.o obj/Mndo.o obj/Am1.o obj/Am1D.o obj/Pm3.o obj/Pm3D.o obj/Pm3Pddg.o obj/ElectronicStructureFactory.o obj/MD.o obj/MC.o obj/RPMD.o obj/NASCO.o obj/Optimizer.o obj/ConjugateGradient.o obj/SteepestDescent.o obj/BFGS.o obj/GEDIIS.o obj/OptimizerFactory.o obj/MolDS.o obj/Main.o molds obj/objfile.dep make[2]: Leaving directory '/build/molds-0.3.1/src' rm -f test/temp.dat make[1]: Leaving directory '/build/molds-0.3.1' dh_clean dh_clean: warning: Compatibility levels before 10 are deprecated (level 7 in use) debian/rules build dh build dh: warning: Compatibility levels before 10 are deprecated (level 7 in use) dh_update_autotools_config debian/rules override_dh_auto_build make[1]: Entering directory '/build/molds-0.3.1' (cd src; make -f Makefile_GNU) make[2]: Entering directory '/build/molds-0.3.1/src' mpicxx -MM base/Enums.cpp base/PrintController.cpp base/MolDSException.cpp base/MallocerFreer.cpp mpi/MpiProcess.cpp mpi/AsyncCommunicator.cpp wrappers/Blas.cpp wrappers/Lapack.cpp base/Utilities.cpp base/MathUtilities.cpp base/EularAngle.cpp base/Parameters.cpp base/atoms/Atom.cpp base/atoms/Hatom.cpp base/atoms/Liatom.cpp base/atoms/Catom.cpp base/atoms/Natom.cpp base/atoms/Oatom.cpp base/atoms/Satom.cpp base/atoms/mm/EnvironmentalPointCharge.cpp base/factories/AtomFactory.cpp base/Molecule.cpp base/InputParser.cpp base/GTOExpansionSTO.cpp base/RealSphericalHarmonicsIndex.cpp base/loggers/MOLogger.cpp base/loggers/DensityLogger.cpp base/loggers/HoleDensityLogger.cpp base/loggers/ParticleDensityLogger.cpp cndo/Cndo2.cpp indo/Indo.cpp zindo/ZindoS.cpp mndo/Mndo.cpp am1/Am1.cpp am1/Am1D.cpp pm3/Pm3.cpp pm3/Pm3D.cpp pm3/Pm3Pddg.cpp base/factories/ElectronicStructureFactory.cpp md/MD.cpp mc/MC.cpp rpmd/RPMD.cpp nasco/NASCO.cpp optimization/Optimizer.cpp optimization/ConjugateGradient.cpp optimization/SteepestDescent.cpp optimization/BFGS.cpp optimization/GEDIIS.cpp base/factories/OptimizerFactory.cpp base/MolDS.cpp Main.cpp -I/usr/include/mpi -I/usr/lib/openblas-base//include/ | sed 's/^\([^ ]\)/obj\/\1/g' | sed 's/\($*\)\.o[ :]*/\1.o : /g' > obj/objfile.dep mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/Enums.o base/Enums.cpp -g -Wall -fopenmp -O2 -fopenmp -c mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/PrintController.o base/PrintController.cpp -g -Wall -fopenmp -O2 -fopenmp -c mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/MolDSException.o base/MolDSException.cpp -g -Wall -fopenmp -O2 -fopenmp -c base/MolDSException.cpp: In member function 'void MolDS_base::MolDSException::GetBacktrace(int)': base/MolDSException.cpp:61:26: warning: comparison of integer expressions of different signedness: 'size_t' {aka 'long unsigned int'} and 'int' [-Wsign-compare] 61 | if(this->backtraceSize==bufsize){ | ~~~~~~~~~~~~~~~~~~~^~~~~~~~~ base/MolDSException.cpp: In member function 'virtual const char* MolDS_base::MolDSException::what() const': base/MolDSException.cpp:113:24: warning: comparison of integer expressions of different signedness: 'int' and 'const size_t' {aka 'const long unsigned int'} [-Wsign-compare] 113 | for(int i = 0; i < this->backtraceSize; i++){ | ~~^~~~~~~~~~~~~~~~~~~~~ base/MolDSException.cpp: In instantiation of 'void MolDS_base::MolDSException::serialize(Archive&, unsigned int) [with Archive = boost::archive::text_oarchive]': /usr/include/boost/serialization/access.hpp:116:20: required from 'static void boost::serialization::access::serialize(Archive&, T&, unsigned int) [with Archive = boost::archive::text_oarchive; T = MolDS_base::MolDSException]' /usr/include/boost/serialization/serialization.hpp:68:22: required from 'void boost::serialization::serialize(Archive&, T&, unsigned int) [with Archive = boost::archive::text_oarchive; T = MolDS_base::MolDSException]' /usr/include/boost/serialization/serialization.hpp:118:14: required from 'void boost::serialization::serialize_adl(Archive&, T&, unsigned int) [with Archive = boost::archive::text_oarchive; T = MolDS_base::MolDSException]' /usr/include/boost/archive/detail/oserializer.hpp:153:40: required from 'void boost::archive::detail::oserializer::save_object_data(boost::archive::detail::basic_oarchive&, const void*) const [with Archive = boost::archive::text_oarchive; T = MolDS_base::MolDSException]' /usr/include/boost/archive/detail/oserializer.hpp:106:1: [ skipping 2 instantiation contexts, use -ftemplate-backtrace-limit=0 to disable ] /usr/include/boost/archive/detail/oserializer.hpp:315:22: required from 'static void boost::archive::detail::save_non_pointer_type::invoke(Archive&, const T&) [with T = MolDS_base::MolDSException; Archive = boost::archive::text_oarchive]' /usr/include/boost/archive/detail/oserializer.hpp:539:18: required from 'void boost::archive::save(Archive&, T&) [with Archive = boost::archive::text_oarchive; T = const MolDS_base::MolDSException]' /usr/include/boost/archive/detail/common_oarchive.hpp:71:22: required from 'void boost::archive::detail::common_oarchive::save_override(T&) [with T = const MolDS_base::MolDSException; Archive = boost::archive::text_oarchive]' /usr/include/boost/archive/basic_text_oarchive.hpp:83:52: required from 'void boost::archive::basic_text_oarchive::save_override(T&) [with T = const MolDS_base::MolDSException; Archive = boost::archive::text_oarchive]' /usr/include/boost/archive/detail/interface_oarchive.hpp:70:36: required from 'Archive& boost::archive::detail::interface_oarchive::operator<<(const T&) [with T = MolDS_base::MolDSException; Archive = boost::archive::text_oarchive]' base/MolDSException.cpp:164:16: required from here base/MolDSException.cpp:136:21: warning: comparison of integer expressions of different signedness: 'int' and 'size_t' {aka 'long unsigned int'} [-Wsign-compare] 136 | for(int i = 0; i < this->backtraceSize; i++){ | ~~^~~~~~~~~~~~~~~~~~~~~ base/MolDSException.cpp: In instantiation of 'void MolDS_base::MolDSException::serialize(Archive&, unsigned int) [with Archive = boost::archive::text_iarchive]': /usr/include/boost/serialization/access.hpp:116:20: required from 'static void boost::serialization::access::serialize(Archive&, T&, unsigned int) [with Archive = boost::archive::text_iarchive; T = MolDS_base::MolDSException]' /usr/include/boost/serialization/serialization.hpp:68:22: required from 'void boost::serialization::serialize(Archive&, T&, unsigned int) [with Archive = boost::archive::text_iarchive; T = MolDS_base::MolDSException]' /usr/include/boost/serialization/serialization.hpp:118:14: required from 'void boost::serialization::serialize_adl(Archive&, T&, unsigned int) [with Archive = boost::archive::text_iarchive; T = MolDS_base::MolDSException]' /usr/include/boost/archive/detail/iserializer.hpp:187:40: required from 'void boost::archive::detail::iserializer::load_object_data(boost::archive::detail::basic_iarchive&, void*, unsigned int) const [with Archive = boost::archive::text_iarchive; T = MolDS_base::MolDSException]' /usr/include/boost/archive/detail/iserializer.hpp:121:1: required from 'class boost::archive::detail::iserializer' /usr/include/boost/archive/detail/iserializer.hpp:368:31: [ skipping 8 instantiation contexts, use -ftemplate-backtrace-limit=0 to disable ] /usr/include/boost/archive/detail/iserializer.hpp:624:18: required from 'void boost::archive::load(Archive&, T&) [with Archive = boost::archive::text_iarchive; T = MolDS_base::MolDSException*]' /usr/include/boost/archive/detail/common_iarchive.hpp:67:22: required from 'void boost::archive::detail::common_iarchive::load_override(T&) [with T = MolDS_base::MolDSException*; Archive = boost::archive::text_iarchive]' /usr/include/boost/archive/basic_text_iarchive.hpp:70:52: required from 'void boost::archive::basic_text_iarchive::load_override(T&) [with T = MolDS_base::MolDSException*; Archive = boost::archive::text_iarchive]' /usr/include/boost/archive/text_iarchive.hpp:82:52: required from 'void boost::archive::text_iarchive_impl::load_override(T&) [with T = MolDS_base::MolDSException*; Archive = boost::archive::text_iarchive]' /usr/include/boost/archive/detail/interface_iarchive.hpp:68:36: required from 'Archive& boost::archive::detail::interface_iarchive::operator>>(T&) [with T = MolDS_base::MolDSException*; Archive = boost::archive::text_iarchive]' base/MolDSException.cpp:171:10: required from here base/MolDSException.cpp:136:21: warning: comparison of integer expressions of different signedness: 'int' and 'size_t' {aka 'long unsigned int'} [-Wsign-compare] mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/MallocerFreer.o base/MallocerFreer.cpp -g -Wall -fopenmp -O2 -fopenmp -c mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/MpiProcess.o mpi/MpiProcess.cpp -g -Wall -fopenmp -O2 -fopenmp -c mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/AsyncCommunicator.o mpi/AsyncCommunicator.cpp -g -Wall -fopenmp -O2 -fopenmp -c In file included from /usr/include/boost/smart_ptr/detail/sp_thread_sleep.hpp:22, from /usr/include/boost/smart_ptr/detail/yield_k.hpp:23, from /usr/include/boost/smart_ptr/detail/spinlock_gcc_atomic.hpp:14, from /usr/include/boost/smart_ptr/detail/spinlock.hpp:42, from /usr/include/boost/smart_ptr/detail/spinlock_pool.hpp:25, from /usr/include/boost/smart_ptr/shared_ptr.hpp:29, from /usr/include/boost/shared_ptr.hpp:17, from /usr/include/boost/format/alt_sstream.hpp:22, from /usr/include/boost/format/internals.hpp:24, from /usr/include/boost/format.hpp:38, from mpi/AsyncCommunicator.cpp:26: /usr/include/boost/bind.hpp:36:1: note: '#pragma message: The practice of declaring the Bind placeholders (_1, _2, ...) in the global namespace is deprecated. Please use + using namespace boost::placeholders, or define BOOST_BIND_GLOBAL_PLACEHOLDERS to retain the current behavior.' 36 | BOOST_PRAGMA_MESSAGE( | ^~~~~~~~~~~~~~~~~~~~ mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/Blas.o wrappers/Blas.cpp -g -Wall -fopenmp -O2 -fopenmp -c wrappers/Blas.cpp: In member function 'void MolDS_wrappers::Blas::Dsymv(MolDS_wrappers::molds_blas_int, const double* const*, const double*, double*) const': wrappers/Blas.cpp:203:9: warning: unused variable 'isColumnMajorMatrixA' [-Wunused-variable] 203 | bool isColumnMajorMatrixA = false; // because, in general, C/C++ style is row-major. | ^~~~~~~~~~~~~~~~~~~~ wrappers/Blas.cpp: In member function 'void MolDS_wrappers::Blas::Dgemmm(bool, bool, bool, MolDS_wrappers::molds_blas_int, MolDS_wrappers::molds_blas_int, MolDS_wrappers::molds_blas_int, MolDS_wrappers::molds_blas_int, double, const double* const*, const double* const*, const double* const*, double, double**) const': wrappers/Blas.cpp:451:25: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] 451 | catch(MolDSException ex){ | ^~ In file included from wrappers/Blas.cpp:32: wrappers/../base/MallocerFreer.h: In instantiation of 'void MolDS_base::MallocerFreer::Malloc(T***, size_t, size_t) const [with T = double; size_t = long unsigned int]': wrappers/Blas.cpp:440:67: required from here wrappers/../base/MallocerFreer.h:77:28: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] 77 | catch(MolDSException ex){ | ^~ mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/Lapack.o wrappers/Lapack.cpp -g -Wall -fopenmp -O2 -fopenmp -c wrappers/Lapack.cpp: In member function 'MolDS_wrappers::molds_lapack_int MolDS_wrappers::Lapack::Dsyevd(double**, double*, MolDS_wrappers::molds_lapack_int, bool)': wrappers/Lapack.cpp:131:25: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] 131 | catch(MolDSException ex){ | ^~ wrappers/Lapack.cpp: In member function 'MolDS_wrappers::molds_lapack_int MolDS_wrappers::Lapack::Dgetrs(double**, double**, MolDS_wrappers::molds_lapack_int, MolDS_wrappers::molds_lapack_int) const': wrappers/Lapack.cpp:243:25: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] 243 | catch(MolDSException ex){ | ^~ In file included from wrappers/Lapack.cpp:31: wrappers/../base/MallocerFreer.h: In instantiation of 'void MolDS_base::MallocerFreer::Malloc(T***, size_t, size_t) const [with T = double; size_t = long unsigned int]': wrappers/Lapack.cpp:119:74: required from here wrappers/../base/MallocerFreer.h:77:28: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] 77 | catch(MolDSException ex){ | ^~ mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/Utilities.o base/Utilities.cpp -g -Wall -fopenmp -O2 -fopenmp -c base/Utilities.cpp: In static member function 'static std::string MolDS_base::Utilities::TrimString(std::string)': base/Utilities.cpp:89:21: warning: comparison of integer expressions of different signedness: 'int' and 'std::__cxx11::basic_string::size_type' {aka 'long unsigned int'} [-Wsign-compare] 89 | for(int n = 0; n < str.length(); n++ ){ | ~~^~~~~~~~~~~~~~ mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/MathUtilities.o base/MathUtilities.cpp -g -Wall -fopenmp -O2 -fopenmp -c mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/EularAngle.o base/EularAngle.cpp -g -Wall -fopenmp -O2 -fopenmp -c mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/Parameters.o base/Parameters.cpp -g -Wall -fopenmp -O2 -fopenmp -c mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/Atom.o base/atoms/Atom.cpp -g -Wall -fopenmp -O2 -fopenmp -c base/atoms/Atom.cpp: In constructor 'MolDS_base_atoms::Atom::Atom(int)': base/atoms/Atom.cpp:53:20: warning: catching polymorphic type 'class std::exception' by value [-Wcatch-value=] 53 | catch(exception ex){ | ^~ base/atoms/Atom.cpp: In member function 'double MolDS_base_atoms::Atom::GetAtomicBasisValue(double, double, double, int, MolDS_base::TheoryType) const': base/atoms/Atom.cpp:181:27: warning: comparison of integer expressions of different signedness: 'std::vector::size_type' {aka 'long unsigned int'} and 'int' [-Wsign-compare] 181 | if(this->valence.size()<=valenceIndex){ | ~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~ mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/Hatom.o base/atoms/Hatom.cpp -g -Wall -fopenmp -O2 -fopenmp -c base/atoms/Hatom.cpp: In member function 'virtual void MolDS_base_atoms::Hatom::SetAtomicParameters()': base/atoms/Hatom.cpp:55:18: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector::size_type' {aka 'long unsigned int'} [-Wsign-compare] 55 | for(int i=0; ivalence.size();i++){ | ~^~~~~~~~~~~~~~~~~~~~~ mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/Liatom.o base/atoms/Liatom.cpp -g -Wall -fopenmp -O2 -fopenmp -c base/atoms/Liatom.cpp: In member function 'virtual void MolDS_base_atoms::Liatom::SetAtomicParameters()': base/atoms/Liatom.cpp:56:18: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector::size_type' {aka 'long unsigned int'} [-Wsign-compare] 56 | for(int i=0; ivalence.size();i++){ | ~^~~~~~~~~~~~~~~~~~~~~ mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/Catom.o base/atoms/Catom.cpp -g -Wall -fopenmp -O2 -fopenmp -c base/atoms/Catom.cpp: In member function 'virtual void MolDS_base_atoms::Catom::SetAtomicParameters()': base/atoms/Catom.cpp:55:18: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector::size_type' {aka 'long unsigned int'} [-Wsign-compare] 55 | for(int i=0; ivalence.size();i++){ | ~^~~~~~~~~~~~~~~~~~~~~ mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/Natom.o base/atoms/Natom.cpp -g -Wall -fopenmp -O2 -fopenmp -c base/atoms/Natom.cpp: In member function 'virtual void MolDS_base_atoms::Natom::SetAtomicParameters()': base/atoms/Natom.cpp:55:18: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector::size_type' {aka 'long unsigned int'} [-Wsign-compare] 55 | for(int i=0; ivalence.size();i++){ | ~^~~~~~~~~~~~~~~~~~~~~ mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/Oatom.o base/atoms/Oatom.cpp -g -Wall -fopenmp -O2 -fopenmp -c base/atoms/Oatom.cpp: In member function 'virtual void MolDS_base_atoms::Oatom::SetAtomicParameters()': base/atoms/Oatom.cpp:55:18: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector::size_type' {aka 'long unsigned int'} [-Wsign-compare] 55 | for(int i=0; ivalence.size();i++){ | ~^~~~~~~~~~~~~~~~~~~~~ mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/Satom.o base/atoms/Satom.cpp -g -Wall -fopenmp -O2 -fopenmp -c base/atoms/Satom.cpp: In member function 'virtual void MolDS_base_atoms::Satom::SetAtomicParameters()': base/atoms/Satom.cpp:63:18: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector::size_type' {aka 'long unsigned int'} [-Wsign-compare] 63 | for(int i=0; ivalence.size();i++){ | ~^~~~~~~~~~~~~~~~~~~~~ mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/EnvironmentalPointCharge.o base/atoms/mm/EnvironmentalPointCharge.cpp -g -Wall -fopenmp -O2 -fopenmp -c base/atoms/mm/EnvironmentalPointCharge.cpp: In member function 'virtual void MolDS_base_atoms_mm::EnvironmentalPointCharge::SetAtomicParameters()': base/atoms/mm/EnvironmentalPointCharge.cpp:48:18: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector::size_type' {aka 'long unsigned int'} [-Wsign-compare] 48 | for(int i=0; ivalence.size();i++){ | ~^~~~~~~~~~~~~~~~~~~~~ mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/AtomFactory.o base/factories/AtomFactory.cpp -g -Wall -fopenmp -O2 -fopenmp -c mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/Molecule.o base/Molecule.cpp -g -Wall -fopenmp -O2 -fopenmp -c base/Molecule.cpp: In member function 'void MolDS_base::Molecule::Initialize()': base/Molecule.cpp:167:20: warning: catching polymorphic type 'class std::exception' by value [-Wcatch-value=] 167 | catch(exception ex){ | ^~ base/Molecule.cpp: In member function 'void MolDS_base::Molecule::CalcXyzCOM()': base/Molecule.cpp:312:18: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector::size_type' {aka 'long unsigned int'} [-Wsign-compare] 312 | for(int i=0; iatomVect->size(); i++){ | ~^~~~~~~~~~~~~~~~~~~~~~~ base/Molecule.cpp: In member function 'void MolDS_base::Molecule::CalcXyzCOC()': base/Molecule.cpp:338:18: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector::size_type' {aka 'long unsigned int'} [-Wsign-compare] 338 | for(int i=0; iatomVect->size(); i++){ | ~^~~~~~~~~~~~~~~~~~~~~~~ base/Molecule.cpp: In member function 'void MolDS_base::Molecule::CalcDistanceAtoms()': base/Molecule.cpp:356:18: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector::size_type' {aka 'long unsigned int'} [-Wsign-compare] 356 | for(int a=0; aatomVect->size(); a++){ | ~^~~~~~~~~~~~~~~~~~~~~~~ base/Molecule.cpp:358:21: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector::size_type' {aka 'long unsigned int'} [-Wsign-compare] 358 | for(int b=a; batomVect->size(); b++){ | ~^~~~~~~~~~~~~~~~~~~~~~~ base/Molecule.cpp: In member function 'void MolDS_base::Molecule::CalcDistanceEpcs()': base/Molecule.cpp:375:18: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector::size_type' {aka 'long unsigned int'} [-Wsign-compare] 375 | for(int a=0; aepcVect->size(); a++){ | ~^~~~~~~~~~~~~~~~~~~~~~ base/Molecule.cpp:377:21: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector::size_type' {aka 'long unsigned int'} [-Wsign-compare] 377 | for(int b=a; bepcVect->size(); b++){ | ~^~~~~~~~~~~~~~~~~~~~~~ base/Molecule.cpp: In member function 'void MolDS_base::Molecule::CalcDistanceAtomsEpcs()': base/Molecule.cpp:394:18: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector::size_type' {aka 'long unsigned int'} [-Wsign-compare] 394 | for(int a=0; aatomVect->size(); a++){ | ~^~~~~~~~~~~~~~~~~~~~~~~ base/Molecule.cpp:396:21: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector::size_type' {aka 'long unsigned int'} [-Wsign-compare] 396 | for(int b=0; bepcVect->size(); b++){ | ~^~~~~~~~~~~~~~~~~~~~~~ base/Molecule.cpp: In member function 'void MolDS_base::Molecule::CalcTotalNumberAOs()': base/Molecule.cpp:424:18: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector::size_type' {aka 'long unsigned int'} [-Wsign-compare] 424 | for(int i=0; iatomVect->size(); i++){ | ~^~~~~~~~~~~~~~~~~~~~~~~ base/Molecule.cpp: In member function 'void MolDS_base::Molecule::CalcTotalNumberValenceElectrons()': base/Molecule.cpp:432:18: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector::size_type' {aka 'long unsigned int'} [-Wsign-compare] 432 | for(int i=0; iatomVect->size(); i++){ | ~^~~~~~~~~~~~~~~~~~~~~~~ base/Molecule.cpp: In member function 'void MolDS_base::Molecule::CalcTotalCoreMass()': base/Molecule.cpp:439:18: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector::size_type' {aka 'long unsigned int'} [-Wsign-compare] 439 | for(int i=0; iatomVect->size(); i++){ | ~^~~~~~~~~~~~~~~~~~~~~~~ base/Molecule.cpp: In member function 'void MolDS_base::Molecule::OutputConfiguration() const': base/Molecule.cpp:449:18: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector::size_type' {aka 'long unsigned int'} [-Wsign-compare] 449 | for(int a=0; aatomVect->size(); a++){ | ~^~~~~~~~~~~~~~~~~~~~~~~ base/Molecule.cpp: In member function 'void MolDS_base::Molecule::OutputMomenta() const': base/Molecule.cpp:471:18: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector::size_type' {aka 'long unsigned int'} [-Wsign-compare] 471 | for(int a=0; aatomVect->size(); a++){ | ~^~~~~~~~~~~~~~~~~~~~~~~ base/Molecule.cpp: In member function 'void MolDS_base::Molecule::OutputEpcs() const': base/Molecule.cpp:492:18: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector::size_type' {aka 'long unsigned int'} [-Wsign-compare] 492 | for(int a=0; aepcVect->size(); a++){ | ~^~~~~~~~~~~~~~~~~~~~~~ base/Molecule.cpp: In member function 'void MolDS_base::Molecule::CalcPrincipalAxes()': base/Molecule.cpp:606:25: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] 606 | catch(MolDSException ex){ | ^~ base/Molecule.cpp: In member function 'void MolDS_base::Molecule::CalcInertiaTensor(double**, const double*)': base/Molecule.cpp:620:18: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector::size_type' {aka 'long unsigned int'} [-Wsign-compare] 620 | for(int a=0; aatomVect->size(); a++){ | ~^~~~~~~~~~~~~~~~~~~~~~~ base/Molecule.cpp: In member function 'void MolDS_base::Molecule::Rotate(MolDS_base::EularAngle, const double*, MolDS_base::RotatedObjectType)': base/Molecule.cpp:735:18: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector::size_type' {aka 'long unsigned int'} [-Wsign-compare] 735 | for(int i=0; iatomVect->size(); i++){ | ~^~~~~~~~~~~~~~~~~~~~~~~ base/Molecule.cpp: In member function 'void MolDS_base::Molecule::Translate()': base/Molecule.cpp:807:18: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector::size_type' {aka 'long unsigned int'} [-Wsign-compare] 807 | for(int i=0; iatomVect->size(); i++){ | ~^~~~~~~~~~~~~~~~~~~~~~~ base/Molecule.cpp: In member function 'void MolDS_base::Molecule::BroadcastConfigurationToAllProcesses(int) const': base/Molecule.cpp:886:37: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] 886 | catch(MolDS_base::MolDSException ex){ | ^~ base/Molecule.cpp: In member function 'void MolDS_base::Molecule::BroadcastMomentaToAllProcesses(int) const': base/Molecule.cpp:912:37: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] 912 | catch(MolDS_base::MolDSException ex){ | ^~ base/Molecule.cpp: In member function 'void MolDS_base::Molecule::BroadcastPhaseSpacePointToAllProcesses(int) const': base/Molecule.cpp:942:37: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] 942 | catch(MolDS_base::MolDSException ex){ | ^~ In file included from base/Molecule.cpp:33: base/MallocerFreer.h: In instantiation of 'void MolDS_base::MallocerFreer::Malloc(T***, size_t, size_t) const [with T = double; size_t = long unsigned int]': base/Molecule.cpp:110:90: required from here base/MallocerFreer.h:77:28: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] 77 | catch(MolDSException ex){ | ^~ In file included from base/Molecule.cpp:35: base/../mpi/MpiProcess.h: In instantiation of 'void MolDS_mpi::MpiProcess::Broadcast(T*, MolDS_mpi::molds_mpi_int, int) [with T = double; MolDS_mpi::molds_mpi_int = long int]': base/Molecule.cpp:878:80: required from here base/../mpi/MpiProcess.h:69:31: warning: comparison of integer expressions of different signedness: 'MolDS_mpi::molds_mpi_int' {aka 'long int'} and 'std::vector::size_type' {aka 'long unsigned int'} [-Wsign-compare] 69 | for(molds_mpi_int i=0; i&, int, T*, MolDS_mpi::molds_mpi_int) const [with T = double; MolDS_mpi::molds_mpi_int = long int]': base/../mpi/MpiProcess.h:68:32: required from 'void MolDS_mpi::MpiProcess::Broadcast(T*, MolDS_mpi::molds_mpi_int, int) [with T = double; MolDS_mpi::molds_mpi_int = long int]' base/Molecule.cpp:878:80: required from here base/../mpi/MpiProcess.h:177:41: warning: narrowing conversion of 'num' from 'MolDS_mpi::molds_mpi_int' {aka 'long int'} to 'int' [-Wnarrowing] 177 | Chunk chunk = {origianlTag, 0, num}; | ^~~ mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/InputParser.o base/InputParser.cpp -g -Wall -fopenmp -O2 -fopenmp -c base/InputParser.cpp: In member function 'void MolDS_base::InputParser::AddInputTermsFromString(std::vector >&, std::string) const': base/InputParser.cpp:446:18: warning: comparison of integer expressions of different signedness: 'int' and 'std::__cxx11::basic_string::size_type' {aka 'long unsigned int'} [-Wsign-compare] 446 | for(int i=0; i >::size_type' {aka 'long unsigned int'} [-Wsign-compare] 1187 | for(int i=0; i::size_type' {aka 'long unsigned int'} [-Wsign-compare] 1692 | for(int i=0; isize(); i++){ | ~^~~~~~~~~~~~~~~~ base/InputParser.cpp: In member function 'void MolDS_base::InputParser::OutputMOPlotConditions() const': base/InputParser.cpp:1825:18: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector::size_type' {aka 'long unsigned int'} [-Wsign-compare] 1825 | for(int i=0; isize(); i++){ | ~^~~~~~~~~~~~~~~~~~ base/InputParser.cpp: In member function 'void MolDS_base::InputParser::OutputHolePlotConditions() const': base/InputParser.cpp:1849:18: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector::size_type' {aka 'long unsigned int'} [-Wsign-compare] 1849 | for(int i=0; isize(); i++){ | ~^~~~~~~~~~~~~~~~~~ base/InputParser.cpp: In member function 'void MolDS_base::InputParser::OutputParticlePlotConditions() const': base/InputParser.cpp:1873:18: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector::size_type' {aka 'long unsigned int'} [-Wsign-compare] 1873 | for(int i=0; isize(); i++){ | ~^~~~~~~~~~~~~~~~~~ base/InputParser.cpp: In member function 'void MolDS_base::InputParser::OutputInputTerms(std::vector >) const': base/InputParser.cpp:1897:18: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector >::size_type' {aka 'long unsigned int'} [-Wsign-compare] 1897 | for(int i=0; i)': base/loggers/MOLogger.cpp:96:18: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector::size_type' {aka 'long unsigned int'} [-Wsign-compare] 96 | for(int i=0; i) const': base/loggers/DensityLogger.cpp:111:21: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector::size_type' {aka 'long unsigned int'} [-Wsign-compare] 111 | for(int n=0; n(iz); | ^ base/loggers/DensityLogger.cpp:136:26: warning: unused variable 'y' [-Wunused-variable] 136 | double y = origin[YAxis] + dy*static_cast(iy); | ^ base/loggers/DensityLogger.cpp:134:23: warning: unused variable 'x' [-Wunused-variable] 134 | double x = origin[XAxis] + dx*static_cast(ix); | ^ base/loggers/DensityLogger.cpp:156:31: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] 156 | catch(MolDSException ex){ | ^~ base/loggers/DensityLogger.cpp:166:25: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] 166 | catch(MolDSException ex){ | ^~ In file included from base/loggers/DensityLogger.cpp:36: base/loggers/../MallocerFreer.h: In instantiation of 'void MolDS_base::MallocerFreer::Malloc(T*****, size_t, size_t, size_t, size_t) const [with T = double; size_t = long unsigned int]': base/loggers/DensityLogger.cpp:220:77: required from here base/loggers/../MallocerFreer.h:168:28: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] 168 | catch(MolDSException ex){ | ^~ base/loggers/../MallocerFreer.h: In instantiation of 'void MolDS_base::MallocerFreer::Free(T*****, size_t, size_t, size_t, size_t) const [with T = double; size_t = long unsigned int]': base/loggers/DensityLogger.cpp:233:75: required from here base/loggers/../MallocerFreer.h:183:10: warning: unused variable 'p1d' [-Wunused-variable] 183 | T *p1d=NULL, **p2d=NULL, ***p3d=NULL,****p4d=NULL; | ^~~ base/loggers/../MallocerFreer.h:183:22: warning: unused variable 'p2d' [-Wunused-variable] 183 | T *p1d=NULL, **p2d=NULL, ***p3d=NULL,****p4d=NULL; | ^~~ base/loggers/../MallocerFreer.h: In instantiation of 'void MolDS_base::MallocerFreer::Malloc(T****, size_t, size_t, size_t) const [with T = double; size_t = long unsigned int]': base/loggers/../MallocerFreer.h:156:25: required from 'void MolDS_base::MallocerFreer::Malloc(T*****, size_t, size_t, size_t, size_t) const [with T = double; size_t = long unsigned int]' base/loggers/DensityLogger.cpp:220:77: required from here base/loggers/../MallocerFreer.h:122:28: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] 122 | catch(MolDSException ex){ | ^~ base/loggers/../MallocerFreer.h: In instantiation of 'void MolDS_base::MallocerFreer::Malloc(T***, size_t, size_t) const [with T = double; size_t = long unsigned int]': base/loggers/../MallocerFreer.h:111:25: required from 'void MolDS_base::MallocerFreer::Malloc(T****, size_t, size_t, size_t) const [with T = double; size_t = long unsigned int]' base/loggers/../MallocerFreer.h:156:25: required from 'void MolDS_base::MallocerFreer::Malloc(T*****, size_t, size_t, size_t, size_t) const [with T = double; size_t = long unsigned int]' base/loggers/DensityLogger.cpp:220:77: required from here base/loggers/../MallocerFreer.h:77:28: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] 77 | catch(MolDSException ex){ | ^~ mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/HoleDensityLogger.o base/loggers/HoleDensityLogger.cpp -g -Wall -fopenmp -O2 -fopenmp -c mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/ParticleDensityLogger.o base/loggers/ParticleDensityLogger.cpp -g -Wall -fopenmp -O2 -fopenmp -c mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/Cndo2.o cndo/Cndo2.cpp -g -Wall -fopenmp -O2 -fopenmp -c In file included from /usr/include/boost/smart_ptr/detail/sp_thread_sleep.hpp:22, from /usr/include/boost/smart_ptr/detail/yield_k.hpp:23, from /usr/include/boost/smart_ptr/detail/spinlock_gcc_atomic.hpp:14, from /usr/include/boost/smart_ptr/detail/spinlock.hpp:42, from /usr/include/boost/smart_ptr/detail/spinlock_pool.hpp:25, from /usr/include/boost/smart_ptr/shared_ptr.hpp:29, from /usr/include/boost/shared_ptr.hpp:17, from /usr/include/boost/format/alt_sstream.hpp:22, from /usr/include/boost/format/internals.hpp:24, from /usr/include/boost/format.hpp:38, from cndo/Cndo2.cpp:30: /usr/include/boost/bind.hpp:36:1: note: '#pragma message: The practice of declaring the Bind placeholders (_1, _2, ...) in the global namespace is deprecated. Please use + using namespace boost::placeholders, or define BOOST_BIND_GLOBAL_PLACEHOLDERS to retain the current behavior.' 36 | BOOST_PRAGMA_MESSAGE( | ^~~~~~~~~~~~~~~~~~~~ cndo/Cndo2.cpp: In member function 'void MolDS_cndo::Cndo2::CheckEnableAtomType(const MolDS_base::Molecule&) const': cndo/Cndo2.cpp:333:21: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector::size_type' {aka 'long unsigned int'} [-Wsign-compare] 333 | for(int j=0; jenableAtomTypes.size(); j++){ | ~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~ cndo/Cndo2.cpp: In member function 'virtual double MolDS_cndo::Cndo2::GetDiatomVdWCorrection1stDerivative(int, int, MolDS_base::CartesianType) const': cndo/Cndo2.cpp:467:11: warning: unused variable 'dampingFactor' [-Wunused-variable] 467 | double dampingFactor = Parameters::GetInstance()->GetVdWDampingFactorSCF(); | ^~~~~~~~~~~~~ cndo/Cndo2.cpp: In member function 'virtual double MolDS_cndo::Cndo2::GetDiatomVdWCorrection2ndDerivative(int, int, MolDS_base::CartesianType, MolDS_base::CartesianType) const': cndo/Cndo2.cpp:496:11: warning: unused variable 'dampingFactor' [-Wunused-variable] 496 | double dampingFactor = Parameters::GetInstance()->GetVdWDampingFactorSCF(); | ^~~~~~~~~~~~~ cndo/Cndo2.cpp: In member function 'virtual void MolDS_cndo::Cndo2::DoSCF(bool)': cndo/Cndo2.cpp:643:25: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] 643 | catch(MolDSException ex){ | ^~ cndo/Cndo2.cpp: In member function 'void MolDS_cndo::Cndo2::DoDIIS(double**, const double* const*, double***, double***, double**, double**, double*, double&, bool&, int, const MolDS_base::Molecule&, int) const': cndo/Cndo2.cpp:929:32: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] 929 | }catch(MolDSException ex){ | ^~ cndo/Cndo2.cpp: In member function 'void MolDS_cndo::Cndo2::DoDamp(double, bool&, double**, const double* const*, const MolDS_base::Molecule&) const': cndo/Cndo2.cpp:976:31: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] 976 | catch(MolDSException ex){ | ^~ cndo/Cndo2.cpp: In member function 'void MolDS_cndo::Cndo2::OutputNormalModes(const double* const*, const double*, const MolDS_base::Molecule&) const': cndo/Cndo2.cpp:1153:23: warning: unused variable 'sqrtCoreMass' [-Wunused-variable] 1153 | const double sqrtCoreMass = sqrt(molecule.GetAtom(a)->GetCoreMass()); | ^~~~~~~~~~~~ cndo/Cndo2.cpp: In member function 'void MolDS_cndo::Cndo2::CalcElecSCFEnergy(double*, const MolDS_base::Molecule&, const double*, const double* const*, const double* const*, double, double, double) const': cndo/Cndo2.cpp:1285:25: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] 1285 | catch(MolDSException ex){ | ^~ cndo/Cndo2.cpp: In member function 'bool MolDS_cndo::Cndo2::SatisfyConvergenceCriterion(const double* const*, const double* const*, int, double*, int, double, bool, bool) const': cndo/Cndo2.cpp:1393:28: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] 1393 | catch(MolDSException ex){ | ^~ cndo/Cndo2.cpp: In member function 'void MolDS_cndo::Cndo2::CalcFockMatrix(double**, const MolDS_base::Molecule&, const double* const*, const double* const*, const double* const*, const double*, const double* const* const* const* const* const*, bool) const': cndo/Cndo2.cpp:1494:37: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] 1494 | catch(MolDSException ex){ | ^~ cndo/Cndo2.cpp: In member function 'virtual void MolDS_cndo::Cndo2::CalcGammaAB(double**, const MolDS_base::Molecule&) const': cndo/Cndo2.cpp:1717:34: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] 1717 | catch(MolDSException ex){ | ^~ cndo/Cndo2.cpp: In member function 'void MolDS_cndo::Cndo2::CalcCartesianMatrixByGTOExpansion(double***, const MolDS_base::Molecule&, MolDS_base::STOnGType) const': cndo/Cndo2.cpp:1876:37: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] 1876 | catch(MolDSException ex){ | ^~ cndo/Cndo2.cpp: In member function 'virtual void MolDS_cndo::Cndo2::CalcOverlapAOsWithAnotherConfiguration(double**, const MolDS_base::Molecule&) const': cndo/Cndo2.cpp:3841:15: warning: unused variable 'isSymmetricOverlapAOs' [-Wunused-variable] 3841 | bool isSymmetricOverlapAOs = false; | ^~~~~~~~~~~~~~~~~~~~~ cndo/Cndo2.cpp:3858:28: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] 3858 | catch(MolDSException ex){ | ^~ cndo/Cndo2.cpp: In member function 'virtual void MolDS_cndo::Cndo2::CalcOverlapMOsWithAnotherElectronicStructure(double**, const double* const*, const MolDS_base::ElectronicStructure&) const': cndo/Cndo2.cpp:3905:25: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] 3905 | catch(MolDSException ex){ | ^~ cndo/Cndo2.cpp:3877:31: warning: unused variable 'rhsElectronicStructure' [-Wunused-variable] 3877 | const ElectronicStructure* rhsElectronicStructure = this; | ^~~~~~~~~~~~~~~~~~~~~~ cndo/Cndo2.cpp: In member function 'void MolDS_cndo::Cndo2::CalcOverlapAOs(double**, const MolDS_base::Molecule&) const': cndo/Cndo2.cpp:3995:34: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] 3995 | catch(MolDSException ex){ | ^~ cndo/Cndo2.cpp: In member function 'void MolDS_cndo::Cndo2::CalcOverlapAOsByGTOExpansion(double**, const MolDS_base::Molecule&, MolDS_base::STOnGType) const': cndo/Cndo2.cpp:4389:28: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] 4389 | catch(MolDSException ex){ | ^~ In file included from cndo/Cndo2.cpp:36: cndo/../base/MallocerFreer.h: In instantiation of 'void MolDS_base::MallocerFreer::Malloc(T***, size_t, size_t) const [with T = double; size_t = long unsigned int]': cndo/Cndo2.cpp:289:84: required from here cndo/../base/MallocerFreer.h:77:28: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] 77 | catch(MolDSException ex){ | ^~ cndo/../base/MallocerFreer.h: In instantiation of 'void MolDS_base::MallocerFreer::Malloc(T****, size_t, size_t, size_t) const [with T = double; size_t = long unsigned int]': cndo/Cndo2.cpp:303:84: required from here cndo/../base/MallocerFreer.h:122:28: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] 122 | catch(MolDSException ex){ | ^~ In file included from cndo/Cndo2.cpp:40: cndo/../mpi/AsyncCommunicator.h: In instantiation of 'void MolDS_mpi::AsyncCommunicator::Run() [with T = double]': cndo/Cndo2.cpp:1446:113: required from here cndo/../mpi/AsyncCommunicator.h:62:43: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] 62 | catch(MolDS_base::MolDSException ex){ | ^~ cndo/../mpi/AsyncCommunicator.h:32:11: warning: unused variable 'mpiRank' [-Wunused-variable] 32 | int mpiRank = MolDS_mpi::MpiProcess::GetInstance()->GetRank(); | ^~~~~~~ In file included from cndo/Cndo2.cpp:39: cndo/../mpi/MpiProcess.h: In instantiation of 'void MolDS_mpi::MpiProcess::Broadcast(T*, MolDS_mpi::molds_mpi_int, int) [with T = double; MolDS_mpi::molds_mpi_int = long int]': cndo/Cndo2.cpp:1522:74: required from here cndo/../mpi/MpiProcess.h:69:31: warning: comparison of integer expressions of different signedness: 'MolDS_mpi::molds_mpi_int' {aka 'long int'} and 'std::vector::size_type' {aka 'long unsigned int'} [-Wsign-compare] 69 | for(molds_mpi_int i=0; i::size_type' {aka 'long unsigned int'} [-Wsign-compare] 40 | for(molds_mpi_int i=0; i::size_type' {aka 'long unsigned int'} [-Wsign-compare] 54 | for(molds_mpi_int i=0; i&, int, T*, MolDS_mpi::molds_mpi_int) const [with T = double; MolDS_mpi::molds_mpi_int = long int]': cndo/../mpi/MpiProcess.h:68:32: required from 'void MolDS_mpi::MpiProcess::Broadcast(T*, MolDS_mpi::molds_mpi_int, int) [with T = double; MolDS_mpi::molds_mpi_int = long int]' cndo/Cndo2.cpp:1522:74: required from here cndo/../mpi/MpiProcess.h:177:41: warning: narrowing conversion of 'num' from 'MolDS_mpi::molds_mpi_int' {aka 'long int'} to 'int' [-Wnarrowing] 177 | Chunk chunk = {origianlTag, 0, num}; | ^~~ cndo/../mpi/MpiProcess.h: In instantiation of 'void MolDS_mpi::MpiProcess::SplitMessage2Chunks(std::vector&, int, T*, MolDS_mpi::molds_mpi_int) const [with T = const double; MolDS_mpi::molds_mpi_int = long int]': cndo/../mpi/MpiProcess.h:39:32: required from 'void MolDS_mpi::MpiProcess::Send(int, int, const T*, MolDS_mpi::molds_mpi_int) [with T = double; MolDS_mpi::molds_mpi_int = long int]' cndo/../mpi/AsyncCommunicator.h:38:58: required from 'void MolDS_mpi::AsyncCommunicator::Run() [with T = double]' cndo/Cndo2.cpp:1446:113: required from here cndo/../mpi/MpiProcess.h:177:41: warning: narrowing conversion of 'num' from 'MolDS_mpi::molds_mpi_int' {aka 'long int'} to 'int' [-Wnarrowing] cndo/Cndo2.cpp: In member function 'double MolDS_cndo::Cndo2::GetGaussianCartesianMatrix(MolDS_base::AtomType, MolDS_base::OrbitalType, double, const double*, MolDS_base::AtomType, MolDS_base::OrbitalType, double, const double*, double, double, MolDS_base::CartesianType) const': cndo/Cndo2.cpp:2211:45: warning: 'piDirection' may be used uninitialized in this function [-Wmaybe-uninitialized] 2211 | double temp1 = gaussianExponentA*xyzA[piDirection] - gaussianExponentA*xyzB[piDirection]; | ^~~~~~~~~~~ cndo/Cndo2.cpp:2238:39: warning: 'piDirectionA' may be used uninitialized in this function [-Wmaybe-uninitialized] 2238 | value *= gaussianExponentB*xyzA[piDirectionA] - gaussianExponentB*xyzB[piDirectionA]; | ^~~~~~~~~~~~ cndo/Cndo2.cpp:2262:39: warning: 'piDirectionB' may be used uninitialized in this function [-Wmaybe-uninitialized] 2262 | value *= gaussianExponentA*xyzA[piDirectionB] - gaussianExponentA*xyzB[piDirectionB]; | ^~~~~~~~~~~~ cndo/Cndo2.cpp:3631:36: warning: 'anotherAxis' may be used uninitialized in this function [-Wmaybe-uninitialized] 3631 | value *= -8.0*gauMultAB*dxyz[anotherAxis] | ^~~~~~~~~~~ cndo/Cndo2.cpp:3103:82: warning: 'anotherAxis2' may be used uninitialized in this function [-Wmaybe-uninitialized] 3103 | value *= -8.0*(gaussianExponentB*gaussianExponentB)*gaussianExponentA*dxyz[anotherAxis2]/(gauPlusAB*gauPlusAB*gauPlusAB); | ^~~~~~~~~~~~ cndo/Cndo2.cpp:3102:34: warning: 'anotherAxis1' may be used uninitialized in this function [-Wmaybe-uninitialized] 3102 | value = 0.5-gauMultAB*dxyz[anotherAxis1]*dxyz[anotherAxis1]/gauPlusAB; | ^~~~~~~~~~~~ cndo/Cndo2.cpp:3052:81: warning: 'anotherAxis2' may be used uninitialized in this function [-Wmaybe-uninitialized] 3052 | value *= 8.0*(gaussianExponentA*gaussianExponentA)*gaussianExponentB*dxyz[anotherAxis2]/(gauPlusAB*gauPlusAB*gauPlusAB); | ^~~~~~~~~~~~ cndo/Cndo2.cpp:3051:34: warning: 'anotherAxis1' may be used uninitialized in this function [-Wmaybe-uninitialized] 3051 | value = 0.5-gauMultAB*dxyz[anotherAxis1]*dxyz[anotherAxis1]/gauPlusAB; | ^~~~~~~~~~~~ cndo/Cndo2.cpp:2882:33: warning: 'anotherAxis' may be used uninitialized in this function [-Wmaybe-uninitialized] 2882 | *dxyz[axis]*(dxyz[anotherAxis]*dxyz[anotherAxis])/gauPlusAB; | ^~~~~~~~~~~ cndo/Cndo2.cpp:2596:55: warning: 'dOrbital' may be used uninitialized in this function [-Wmaybe-uninitialized] 2596 | double overlapAOs2 = this->GetGaussianOverlapAOs(atomTypeA, | ~~~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~ 2597 | valenceOrbitalA, | ~~~~~~~~~~~~~~~~ 2598 | gaussianExponentA, | ~~~~~~~~~~~~~~~~~~ 2599 | atomTypeB, | ~~~~~~~~~~ 2600 | dOrbital, | ~~~~~~~~~ 2601 | gaussianExponentB, | ~~~~~~~~~~~~~~~~~~ 2602 | dxyz[XAxis], | ~~~~~~~~~~~~ 2603 | dxyz[YAxis], | ~~~~~~~~~~~~ 2604 | dxyz[ZAxis], | ~~~~~~~~~~~~ 2605 | rAB, | ~~~~ 2606 | overlapSASB); | ~~~~~~~~~~~~ cndo/Cndo2.cpp:2528:55: warning: 'dOrbital' may be used uninitialized in this function [-Wmaybe-uninitialized] 2528 | double overlapAOs2 = this->GetGaussianOverlapAOs(atomTypeA, | ~~~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~ 2529 | dOrbital, | ~~~~~~~~~ 2530 | gaussianExponentA, | ~~~~~~~~~~~~~~~~~~ 2531 | atomTypeB, | ~~~~~~~~~~ 2532 | valenceOrbitalB, | ~~~~~~~~~~~~~~~~ 2533 | gaussianExponentB, | ~~~~~~~~~~~~~~~~~~ 2534 | dxyz[XAxis], | ~~~~~~~~~~~~ 2535 | dxyz[YAxis], | ~~~~~~~~~~~~ 2536 | dxyz[ZAxis], | ~~~~~~~~~~~~ 2537 | rAB, | ~~~~ 2538 | overlapSASB); | ~~~~~~~~~~~~ cndo/Cndo2.cpp:2470:40: warning: 'anotherAxis2' may be used uninitialized in this function [-Wmaybe-uninitialized] 2470 | value *= dxyz[anotherAxis1]*dxyz[anotherAxis2]; | ^~~~~~~~~~~~ cndo/Cndo2.cpp:2470:21: warning: 'anotherAxis1' may be used uninitialized in this function [-Wmaybe-uninitialized] 2470 | value *= dxyz[anotherAxis1]*dxyz[anotherAxis2]; | ^~~~~~~~~~~~ cndo/Cndo2.cpp:2435:40: warning: 'anotherAxis2' may be used uninitialized in this function [-Wmaybe-uninitialized] 2435 | value *= dxyz[anotherAxis1]*dxyz[anotherAxis2]; | ^~~~~~~~~~~~ cndo/Cndo2.cpp:2435:21: warning: 'anotherAxis1' may be used uninitialized in this function [-Wmaybe-uninitialized] 2435 | value *= dxyz[anotherAxis1]*dxyz[anotherAxis2]; | ^~~~~~~~~~~~ cndo/Cndo2.cpp:2399:21: warning: 'anotherAxis' may be used uninitialized in this function [-Wmaybe-uninitialized] 2399 | *dxyz[anotherAxis]*overlapSASB/(gauPlusAB*gauPlusAB*gauPlusAB); | ^~~~~~~~~~~ cndo/Cndo2.cpp:2348:39: warning: 'anotherAxis' may be used uninitialized in this function [-Wmaybe-uninitialized] 2348 | *gaussianExponentB*dxyz[anotherAxis]*overlapSASB/(gauPlusAB*gauPlusAB*gauPlusAB); | ^~~~~~~~~~~ cndo/Cndo2.cpp:2169:55: warning: 'pOrbital' may be used uninitialized in this function [-Wmaybe-uninitialized] 2169 | double overlapAOs2 = this->GetGaussianOverlapAOs(atomTypeA, | ~~~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~ 2170 | valenceOrbitalA, | ~~~~~~~~~~~~~~~~ 2171 | gaussianExponentA, | ~~~~~~~~~~~~~~~~~~ 2172 | atomTypeB, | ~~~~~~~~~~ 2173 | pOrbital, | ~~~~~~~~~ 2174 | gaussianExponentB, | ~~~~~~~~~~~~~~~~~~ 2175 | dxyz[XAxis], | ~~~~~~~~~~~~ 2176 | dxyz[YAxis], | ~~~~~~~~~~~~ 2177 | dxyz[ZAxis], | ~~~~~~~~~~~~ 2178 | rAB, | ~~~~ 2179 | overlapSASB); | ~~~~~~~~~~~~ mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/Indo.o indo/Indo.cpp -g -Wall -fopenmp -O2 -fopenmp -c indo/Indo.cpp: In member function 'virtual double MolDS_indo::Indo::GetMolecularIntegralElement(int, int, int, int, const MolDS_base::Molecule&, const double* const*, const double* const*) const': indo/Indo.cpp:197:10: warning: unused variable 'atomA' [-Wunused-variable] 197 | Atom* atomA; | ^~~~~ indo/Indo.cpp:198:10: warning: unused variable 'atomB' [-Wunused-variable] 198 | Atom* atomB;; | ^~~~~ mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/ZindoS.o zindo/ZindoS.cpp -g -Wall -fopenmp -O2 -fopenmp -c In file included from /usr/include/boost/smart_ptr/detail/sp_thread_sleep.hpp:22, from /usr/include/boost/smart_ptr/detail/yield_k.hpp:23, from /usr/include/boost/smart_ptr/detail/spinlock_gcc_atomic.hpp:14, from /usr/include/boost/smart_ptr/detail/spinlock.hpp:42, from /usr/include/boost/smart_ptr/detail/spinlock_pool.hpp:25, from /usr/include/boost/smart_ptr/shared_ptr.hpp:29, from /usr/include/boost/shared_ptr.hpp:17, from /usr/include/boost/format/alt_sstream.hpp:22, from /usr/include/boost/format/internals.hpp:24, from /usr/include/boost/format.hpp:38, from zindo/ZindoS.cpp:30: /usr/include/boost/bind.hpp:36:1: note: '#pragma message: The practice of declaring the Bind placeholders (_1, _2, ...) in the global namespace is deprecated. Please use + using namespace boost::placeholders, or define BOOST_BIND_GLOBAL_PLACEHOLDERS to retain the current behavior.' 36 | BOOST_PRAGMA_MESSAGE( | ^~~~~~~~~~~~~~~~~~~~ zindo/ZindoS.cpp: In member function 'virtual double MolDS_zindo::ZindoS::GetFockDiagElement(const MolDS_base_atoms::Atom&, int, int, const MolDS_base::Molecule&, const double* const*, const double* const*, const double*, const double* const* const* const* const* const*, bool) const': zindo/ZindoS.cpp:265:20: warning: unused variable 'rAB' [-Wunused-variable] 265 | double rAB = molecule.GetDistanceAtoms(atomA, atomB); | ^~~ zindo/ZindoS.cpp: In member function 'void MolDS_zindo::ZindoS::CalcNishimotoMatagaMatrix(double****, const MolDS_base::Molecule&) const': zindo/ZindoS.cpp:764:28: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] 764 | catch(MolDSException ex){ | ^~ zindo/ZindoS.cpp: In member function 'virtual void MolDS_zindo::ZindoS::CalcOverlapSingletSDsWithAnotherElectronicStructure(double**, const double* const*) const': zindo/ZindoS.cpp:878:25: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] 878 | catch(MolDSException ex){ | ^~ zindo/ZindoS.cpp: In member function 'virtual void MolDS_zindo::ZindoS::CalcOverlapESsWithAnotherElectronicStructure(double**, const double* const*, const MolDS_base::ElectronicStructure&) const': zindo/ZindoS.cpp:939:25: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] 939 | catch(MolDSException ex){ | ^~ zindo/ZindoS.cpp:898:31: warning: unused variable 'rhsElectronicStructure' [-Wunused-variable] 898 | const ElectronicStructure* rhsElectronicStructure = this; | ^~~~~~~~~~~~~~~~~~~~~~ zindo/ZindoS.cpp: In member function 'virtual void MolDS_zindo::ZindoS::CalcCISProperties()': zindo/ZindoS.cpp:1248:25: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] 1248 | catch(MolDSException ex){ | ^~ zindo/ZindoS.cpp:1095:8: warning: unused variable 'numberOcc' [-Wunused-variable] 1095 | int numberOcc = this->molecule->GetTotalNumberValenceElectrons()/2; | ^~~~~~~~~ zindo/ZindoS.cpp:1096:8: warning: unused variable 'numberActiveOcc' [-Wunused-variable] 1096 | int numberActiveOcc = Parameters::GetInstance()->GetActiveOccCIS(); | ^~~~~~~~~~~~~~~ zindo/ZindoS.cpp:1097:8: warning: unused variable 'numberActiveVir' [-Wunused-variable] 1097 | int numberActiveVir = Parameters::GetInstance()->GetActiveVirCIS(); | ^~~~~~~~~~~~~~~ zindo/ZindoS.cpp: In member function 'virtual void MolDS_zindo::ZindoS::CalcElectronicTransitionDipoleMoment(double*, int, int, const double* const*, const double* const*, const double* const* const*, const MolDS_base::Molecule&, const double* const*, const double* const*, const double*) const': zindo/ZindoS.cpp:1452:34: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] 1452 | catch(MolDSException ex){ | ^~ zindo/ZindoS.cpp:1490:34: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] 1490 | catch(MolDSException ex){ | ^~ zindo/ZindoS.cpp:1528:34: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] 1528 | catch(MolDSException ex){ | ^~ zindo/ZindoS.cpp:1568:34: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] 1568 | catch(MolDSException ex){ | ^~ zindo/ZindoS.cpp: In member function 'void MolDS_zindo::ZindoS::CalcOrbitalElectronPopulationCIS(double****, const double* const*, const MolDS_base::Molecule&, const double* const*, const double* const*) const': zindo/ZindoS.cpp:1652:18: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector::size_type' {aka 'long unsigned int'} [-Wsign-compare] 1652 | for(int k=0; ksize(); k++){ | ~^~~~~~~~~~~~~~~~~~~ zindo/ZindoS.cpp:1685:31: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] 1685 | catch(MolDSException ex){ | ^~ zindo/ZindoS.cpp: In member function 'void MolDS_zindo::ZindoS::CalcAtomicElectronPopulationCIS(double***, const double* const* const*, const MolDS_base::Molecule&) const': zindo/ZindoS.cpp:1717:18: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector::size_type' {aka 'long unsigned int'} [-Wsign-compare] 1717 | for(int k=0; ksize(); k++){ | ~^~~~~~~~~~~~~~~~~~~ zindo/ZindoS.cpp:1728:31: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] 1728 | catch(MolDSException ex){ | ^~ zindo/ZindoS.cpp: In member function 'void MolDS_zindo::ZindoS::CalcAtomicUnpairedPopulationCIS(double***, const double* const* const*, const MolDS_base::Molecule&) const': zindo/ZindoS.cpp:1763:18: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector::size_type' {aka 'long unsigned int'} [-Wsign-compare] 1763 | for(int k=0; ksize(); k++){ | ~^~~~~~~~~~~~~~~~~~~ zindo/ZindoS.cpp:1780:31: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] 1780 | catch(MolDSException ex){ | ^~ zindo/ZindoS.cpp: In member function 'virtual void MolDS_zindo::ZindoS::OutputCISResults() const': zindo/ZindoS.cpp:1793:8: warning: unused variable 'numberActiveOcc' [-Wunused-variable] 1793 | int numberActiveOcc = Parameters::GetInstance()->GetActiveOccCIS(); | ^~~~~~~~~~~~~~~ zindo/ZindoS.cpp:1794:8: warning: unused variable 'numberActiveVir' [-Wunused-variable] 1794 | int numberActiveVir = Parameters::GetInstance()->GetActiveVirCIS(); | ^~~~~~~~~~~~~~~ zindo/ZindoS.cpp: In member function 'void MolDS_zindo::ZindoS::OutputCISMulliken() const': zindo/ZindoS.cpp:1963:18: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector::size_type' {aka 'long unsigned int'} [-Wsign-compare] 1963 | for(int k=0; ksize(); k++){ | ~^~~~~~~~~~~~~~~~~~~ zindo/ZindoS.cpp: In member function 'void MolDS_zindo::ZindoS::OutputCISUnpairedPop() const': zindo/ZindoS.cpp:1987:18: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector::size_type' {aka 'long unsigned int'} [-Wsign-compare] 1987 | for(int k=0; ksize(); k++){ | ~^~~~~~~~~~~~~~~~~~~ zindo/ZindoS.cpp: In member function 'void MolDS_zindo::ZindoS::CalcInteractionMatrix(double**, const double* const*, int) const': zindo/ZindoS.cpp:2120:28: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] 2120 | catch(MolDSException ex){ | ^~ zindo/ZindoS.cpp: In member function 'void MolDS_zindo::ZindoS::DoCISDavidson()': zindo/ZindoS.cpp:2268:31: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] 2268 | catch(MolDSException ex){ | ^~ zindo/ZindoS.cpp:2304:25: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] 2304 | catch(MolDSException ex){ | ^~ zindo/ZindoS.cpp:2133:8: warning: unused variable 'numberOcc' [-Wunused-variable] 2133 | int numberOcc = Parameters::GetInstance()->GetActiveOccCIS(); | ^~~~~~~~~ zindo/ZindoS.cpp:2134:8: warning: unused variable 'numberVir' [-Wunused-variable] 2134 | int numberVir = Parameters::GetInstance()->GetActiveVirCIS(); | ^~~~~~~~~ zindo/ZindoS.cpp: In member function 'virtual void MolDS_zindo::ZindoS::CalcCISMatrix(double**) const': zindo/ZindoS.cpp:2402:34: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] 2402 | catch(MolDSException ex){ | ^~ zindo/ZindoS.cpp: In member function 'void MolDS_zindo::ZindoS::CalcEtaMatrixForce(const std::vector&)': zindo/ZindoS.cpp:2730:21: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector::size_type' {aka 'long unsigned int'} [-Wsign-compare] 2730 | for(int n=0; n&)': zindo/ZindoS.cpp:2814:21: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector::size_type' {aka 'long unsigned int'} [-Wsign-compare] 2814 | for(int n=0; n&, const std::vector&, int, int) const': zindo/ZindoS.cpp:2893:18: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector::size_type' {aka 'long unsigned int'} [-Wsign-compare] 2893 | for(int i=0; i::size_type' {aka 'long unsigned int'} [-Wsign-compare] 2900 | for(int i=0; i&, const std::vector&) const': zindo/ZindoS.cpp:3050:18: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector::size_type' {aka 'long unsigned int'} [-Wsign-compare] 3050 | for(int i=0; i::size_type' {aka 'long unsigned int'} [-Wsign-compare] 3080 | for(int i=0; imolecule->GetDistanceAtoms(atomA, atomB); | ^~~ zindo/ZindoS.cpp: In member function 'void MolDS_zindo::ZindoS::CalcXiMatrices(double**, double**, int, const double* const*) const': zindo/ZindoS.cpp:3246:28: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] 3246 | catch(MolDSException ex){ | ^~ zindo/ZindoS.cpp:3268:28: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] 3268 | catch(MolDSException ex){ | ^~ zindo/ZindoS.cpp: In member function 'void MolDS_zindo::ZindoS::CalcAuxiliaryVector(double*, const double*, const double* const*, const std::vector&, const std::vector&) const': zindo/ZindoS.cpp:3296:18: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector::size_type' {aka 'long unsigned int'} [-Wsign-compare] 3296 | for(int i=0; i&) const': zindo/ZindoS.cpp:3342:34: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] 3342 | catch(MolDSException ex){ | ^~ zindo/ZindoS.cpp: In member function 'void MolDS_zindo::ZindoS::CalcKRDagerGammaRInvMatrix(double**, const std::vector&, const std::vector&) const': zindo/ZindoS.cpp:3403:34: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] 3403 | catch(MolDSException ex){ | ^~ zindo/ZindoS.cpp: In member function 'virtual void MolDS_zindo::ZindoS::CalcForce(const std::vector&)': zindo/ZindoS.cpp:3753:33: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector::size_type' {aka 'long unsigned int'} [-Wsign-compare] 3753 | for(int n=0; n::size_type' {aka 'long unsigned int'} [-Wsign-compare] 3763 | for(int n=0; nmolecule->GetDistanceAtoms(atomA, atomB); | ^~~ zindo/ZindoS.cpp:3819:31: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] 3819 | catch(MolDSException ex){ | ^~ In file included from zindo/ZindoS.cpp:36: zindo/../base/MallocerFreer.h: In instantiation of 'void MolDS_base::MallocerFreer::Free(T*****, size_t, size_t, size_t, size_t) const [with T = double; size_t = long unsigned int]': zindo/ZindoS.cpp:97:65: required from here zindo/../base/MallocerFreer.h:183:10: warning: unused variable 'p1d' [-Wunused-variable] 183 | T *p1d=NULL, **p2d=NULL, ***p3d=NULL,****p4d=NULL; | ^~~ zindo/../base/MallocerFreer.h:183:22: warning: unused variable 'p2d' [-Wunused-variable] 183 | T *p1d=NULL, **p2d=NULL, ***p3d=NULL,****p4d=NULL; | ^~~ zindo/../base/MallocerFreer.h: In instantiation of 'void MolDS_base::MallocerFreer::Malloc(T*****, size_t, size_t, size_t, size_t) const [with T = double; size_t = long unsigned int]': zindo/ZindoS.cpp:143:67: required from here zindo/../base/MallocerFreer.h:168:28: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] 168 | catch(MolDSException ex){ | ^~ zindo/../base/MallocerFreer.h: In instantiation of 'void MolDS_base::MallocerFreer::Malloc(T***, size_t, size_t) const [with T = double; size_t = long unsigned int]': zindo/ZindoS.cpp:837:85: required from here zindo/../base/MallocerFreer.h:77:28: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] 77 | catch(MolDSException ex){ | ^~ zindo/../base/MallocerFreer.h: In instantiation of 'void MolDS_base::MallocerFreer::Malloc(T****, size_t, size_t, size_t) const [with T = double; size_t = long unsigned int]': zindo/ZindoS.cpp:1104:119: required from here zindo/../base/MallocerFreer.h:122:28: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] 122 | catch(MolDSException ex){ | ^~ In file included from zindo/ZindoS.cpp:39: zindo/../mpi/MpiProcess.h: In instantiation of 'void MolDS_mpi::MpiProcess::Recv(int, int, T*, MolDS_mpi::molds_mpi_int) [with T = double; MolDS_mpi::molds_mpi_int = long int]': zindo/ZindoS.cpp:1267:131: required from here zindo/../mpi/MpiProcess.h:54:31: warning: comparison of integer expressions of different signedness: 'MolDS_mpi::molds_mpi_int' {aka 'long int'} and 'std::vector::size_type' {aka 'long unsigned int'} [-Wsign-compare] 54 | for(molds_mpi_int i=0; i::size_type' {aka 'long unsigned int'} [-Wsign-compare] 40 | for(molds_mpi_int i=0; i::size_type' {aka 'long unsigned int'} [-Wsign-compare] 69 | for(molds_mpi_int i=0; iGetRank(); | ^~~~~~~ In file included from zindo/ZindoS.cpp:39: zindo/../mpi/MpiProcess.h: In instantiation of 'void MolDS_mpi::MpiProcess::AllReduce(T*, MolDS_mpi::molds_mpi_int, Op) [with T = double; Op = std::plus; MolDS_mpi::molds_mpi_int = long int]': zindo/ZindoS.cpp:3843:116: required from here zindo/../mpi/MpiProcess.h:110:40: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] 110 | catch(MolDS_base::MolDSException ex){ | ^~ In file included from zindo/ZindoS.cpp:39: zindo/../mpi/MpiProcess.h: In instantiation of 'void MolDS_mpi::MpiProcess::SplitMessage2Chunks(std::vector&, int, T*, MolDS_mpi::molds_mpi_int) const [with T = double; MolDS_mpi::molds_mpi_int = long int]': zindo/../mpi/MpiProcess.h:53:32: required from 'void MolDS_mpi::MpiProcess::Recv(int, int, T*, MolDS_mpi::molds_mpi_int) [with T = double; MolDS_mpi::molds_mpi_int = long int]' zindo/ZindoS.cpp:1267:131: required from here zindo/../mpi/MpiProcess.h:177:41: warning: narrowing conversion of 'num' from 'MolDS_mpi::molds_mpi_int' {aka 'long int'} to 'int' [-Wnarrowing] 177 | Chunk chunk = {origianlTag, 0, num}; | ^~~ zindo/../mpi/MpiProcess.h: In instantiation of 'void MolDS_mpi::MpiProcess::SplitMessage2Chunks(std::vector&, int, T*, MolDS_mpi::molds_mpi_int) const [with T = const double; MolDS_mpi::molds_mpi_int = long int]': zindo/../mpi/MpiProcess.h:39:32: required from 'void MolDS_mpi::MpiProcess::Send(int, int, const T*, MolDS_mpi::molds_mpi_int) [with T = double; MolDS_mpi::molds_mpi_int = long int]' zindo/ZindoS.cpp:1276:129: required from here zindo/../mpi/MpiProcess.h:177:41: warning: narrowing conversion of 'num' from 'MolDS_mpi::molds_mpi_int' {aka 'long int'} to 'int' [-Wnarrowing] In file included from zindo/ZindoS.cpp:39: zindo/../mpi/MpiProcess.h: In instantiation of 'void MolDS_mpi::MpiProcess::AllReduce(const T*, MolDS_mpi::molds_mpi_int, T*, Op) [with T = double; Op = std::plus; MolDS_mpi::molds_mpi_int = long int]': zindo/../mpi/MpiProcess.h:105:25: required from 'void MolDS_mpi::MpiProcess::AllReduce(T*, MolDS_mpi::molds_mpi_int, Op) [with T = double; Op = std::plus; MolDS_mpi::molds_mpi_int = long int]' zindo/ZindoS.cpp:3843:116: required from here zindo/../mpi/MpiProcess.h:92:31: warning: comparison of integer expressions of different signedness: 'MolDS_mpi::molds_mpi_int' {aka 'long int'} and 'std::vector::size_type' {aka 'long unsigned int'} [-Wsign-compare] 92 | for(molds_mpi_int i=0; i + using namespace boost::placeholders, or define BOOST_BIND_GLOBAL_PLACEHOLDERS to retain the current behavior.' 36 | BOOST_PRAGMA_MESSAGE( | ^~~~~~~~~~~~~~~~~~~~ mndo/Mndo.cpp: In member function 'virtual double MolDS_mndo::Mndo::GetMolecularIntegralElement(int, int, int, int, const MolDS_base::Molecule&, const double* const*, const double* const*) const': mndo/Mndo.cpp:730:37: warning: unused variable 'orbitalSigma' [-Wunused-variable] 730 | OrbitalType orbitalSigma = atomB.GetValence(sigma-firstAOIndexB); | ^~~~~~~~~~~~ mndo/Mndo.cpp: In member function 'virtual void MolDS_mndo::Mndo::CalcCISMatrix(double**) const': mndo/Mndo.cpp:885:46: warning: unused variable 'orbitalSigma' [-Wunused-variable] 885 | OrbitalType orbitalSigma = atomB.GetValence(sigma-firstAOIndexB); | ^~~~~~~~~~~~ mndo/Mndo.cpp:969:31: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] 969 | catch(MolDSException ex){ | ^~ mndo/Mndo.cpp: In member function 'void MolDS_mndo::Mndo::CalcHessianSCF(double**, bool) const': mndo/Mndo.cpp:1839:20: warning: unused variable 'firstAOIndexA' [-Wunused-variable] 1839 | int firstAOIndexA = atomA.GetFirstAOIndex(); | ^~~~~~~~~~~~~ mndo/Mndo.cpp:1840:20: warning: unused variable 'lastAOIndexA' [-Wunused-variable] 1840 | int lastAOIndexA = atomA.GetLastAOIndex(); | ^~~~~~~~~~~~ mndo/Mndo.cpp:1932:31: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] 1932 | catch(MolDSException ex){ | ^~ mndo/Mndo.cpp:1962:25: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] 1962 | catch(MolDSException ex){ | ^~ mndo/Mndo.cpp: In member function 'void MolDS_mndo::Mndo::CalcOrbitalElectronPopulation1stDerivatives(double****) const': mndo/Mndo.cpp:2022:36: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector::size_type' {aka 'long unsigned int'} [-Wsign-compare] 2022 | for(int k=0; k&, const std::vector&) const': mndo/Mndo.cpp:2090:25: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] 2090 | catch(MolDSException ex){ | ^~ mndo/Mndo.cpp: In member function 'void MolDS_mndo::Mndo::CalcStaticFirstOrderFocks(double**, const std::vector&, const std::vector&) const': mndo/Mndo.cpp:2114:28: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] 2114 | catch(MolDSException ex){ | ^~ mndo/Mndo.cpp: In member function 'void MolDS_mndo::Mndo::CalcStaticFirstOrderFock(double*, const std::vector&, const std::vector&, int, MolDS_base::CartesianType) const': mndo/Mndo.cpp:2192:27: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector::size_type' {aka 'long unsigned int'} [-Wsign-compare] 2192 | for(int i=0; i::size_type' {aka 'long unsigned int'} [-Wsign-compare] 2194 | if(i&, const std::vector&) const': mndo/Mndo.cpp:2393:17: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector::size_type' {aka 'long unsigned int'} [-Wsign-compare] 2393 | if(i::size_type' {aka 'long unsigned int'} [-Wsign-compare] 2407 | for(int i=0; i::size_type' {aka 'long unsigned int'} [-Wsign-compare] 2410 | for(int j=0; j::size_type' {aka 'long unsigned int'} [-Wsign-compare] 2422 | for(int j=0; j&)': mndo/Mndo.cpp:2757:33: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector::size_type' {aka 'long unsigned int'} [-Wsign-compare] 2757 | for(int n=0; n::size_type' {aka 'long unsigned int'} [-Wsign-compare] 2770 | for(int n=0; nGetHeadRank(); | ^~~~~~~~~~~ mndo/Mndo.cpp: In member function 'void MolDS_mndo::Mndo::CalcTwoElecsAtomEpcCores(double******, const MolDS_base::Molecule&) const': mndo/Mndo.cpp:3742:34: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] 3742 | catch(MolDSException ex){ | ^~ mndo/Mndo.cpp:3693:8: warning: unused variable 'mpiHeadRank' [-Wunused-variable] 3693 | int mpiHeadRank = MolDS_mpi::MpiProcess::GetInstance()->GetHeadRank(); | ^~~~~~~~~~~ mndo/Mndo.cpp: In member function 'void MolDS_mndo::Mndo::RotateDiatomicTwoElecsTwoCores1stDerivativesToSpaceFrame(double*****, const double* const* const* const*, const double* const*, const double* const* const*) const': mndo/Mndo.cpp:4284:25: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] 4284 | catch(MolDSException ex){ | ^~ mndo/Mndo.cpp: In member function 'void MolDS_mndo::Mndo::RotateDiatomicTwoElecsTwoCores2ndDerivativesToSpaceFrame(double******, const double* const* const* const*, const double* const* const* const* const*, const double* const*, const double* const* const*, const double* const* const* const*) const': mndo/Mndo.cpp:4538:25: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] 4538 | catch(MolDSException ex){ | ^~ In file included from mndo/Mndo.cpp:34: mndo/../base/MallocerFreer.h: In instantiation of 'void MolDS_base::MallocerFreer::Free(T*****, size_t, size_t, size_t, size_t) const [with T = double; size_t = long unsigned int]': mndo/Mndo.cpp:99:54: required from here mndo/../base/MallocerFreer.h:183:10: warning: unused variable 'p1d' [-Wunused-variable] 183 | T *p1d=NULL, **p2d=NULL, ***p3d=NULL,****p4d=NULL; | ^~~ mndo/../base/MallocerFreer.h:183:22: warning: unused variable 'p2d' [-Wunused-variable] 183 | T *p1d=NULL, **p2d=NULL, ***p3d=NULL,****p4d=NULL; | ^~~ In file included from mndo/Mndo.cpp:34: mndo/../base/MallocerFreer.h: In instantiation of 'void MolDS_base::MallocerFreer::Malloc(T*******, size_t, size_t, size_t, size_t, size_t, size_t) const [with T = double; size_t = long unsigned int]': mndo/Mndo.cpp:121:61: required from here mndo/../base/MallocerFreer.h:263:28: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] 263 | catch(MolDSException ex){ | ^~ In file included from mndo/Mndo.cpp:34: mndo/../base/MallocerFreer.h: In instantiation of 'void MolDS_base::MallocerFreer::Malloc(T*****, size_t, size_t, size_t, size_t) const [with T = double; size_t = long unsigned int]': mndo/Mndo.cpp:134:56: required from here mndo/../base/MallocerFreer.h:168:28: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] 168 | catch(MolDSException ex){ | ^~ mndo/../base/MallocerFreer.h: In instantiation of 'void MolDS_base::MallocerFreer::Malloc(T***, size_t, size_t) const [with T = double; size_t = long unsigned int]': mndo/Mndo.cpp:144:93: required from here mndo/../base/MallocerFreer.h:77:28: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] 77 | catch(MolDSException ex){ | ^~ In file included from mndo/Mndo.cpp:37: mndo/../mpi/MpiProcess.h: In instantiation of 'void MolDS_mpi::MpiProcess::Recv(int, int, T*, MolDS_mpi::molds_mpi_int) [with T = double; MolDS_mpi::molds_mpi_int = long int]': mndo/Mndo.cpp:988:104: required from here mndo/../mpi/MpiProcess.h:54:31: warning: comparison of integer expressions of different signedness: 'MolDS_mpi::molds_mpi_int' {aka 'long int'} and 'std::vector::size_type' {aka 'long unsigned int'} [-Wsign-compare] 54 | for(molds_mpi_int i=0; i::size_type' {aka 'long unsigned int'} [-Wsign-compare] 40 | for(molds_mpi_int i=0; i::size_type' {aka 'long unsigned int'} [-Wsign-compare] 69 | for(molds_mpi_int i=0; i; MolDS_mpi::molds_mpi_int = long int]': mndo/Mndo.cpp:2852:116: required from here mndo/../mpi/MpiProcess.h:110:40: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] 110 | catch(MolDS_base::MolDSException ex){ | ^~ In file included from mndo/Mndo.cpp:38: mndo/../mpi/AsyncCommunicator.h: In instantiation of 'void MolDS_mpi::AsyncCommunicator::Run() [with T = double]': mndo/Mndo.cpp:3577:113: required from here mndo/../mpi/AsyncCommunicator.h:62:43: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] 62 | catch(MolDS_base::MolDSException ex){ | ^~ mndo/../mpi/AsyncCommunicator.h:32:11: warning: unused variable 'mpiRank' [-Wunused-variable] 32 | int mpiRank = MolDS_mpi::MpiProcess::GetInstance()->GetRank(); | ^~~~~~~ In file included from mndo/Mndo.cpp:37: mndo/../mpi/MpiProcess.h: In instantiation of 'void MolDS_mpi::MpiProcess::SplitMessage2Chunks(std::vector&, int, T*, MolDS_mpi::molds_mpi_int) const [with T = double; MolDS_mpi::molds_mpi_int = long int]': mndo/../mpi/MpiProcess.h:53:32: required from 'void MolDS_mpi::MpiProcess::Recv(int, int, T*, MolDS_mpi::molds_mpi_int) [with T = double; MolDS_mpi::molds_mpi_int = long int]' mndo/Mndo.cpp:988:104: required from here mndo/../mpi/MpiProcess.h:177:41: warning: narrowing conversion of 'num' from 'MolDS_mpi::molds_mpi_int' {aka 'long int'} to 'int' [-Wnarrowing] 177 | Chunk chunk = {origianlTag, 0, num}; | ^~~ mndo/../mpi/MpiProcess.h: In instantiation of 'void MolDS_mpi::MpiProcess::SplitMessage2Chunks(std::vector&, int, T*, MolDS_mpi::molds_mpi_int) const [with T = const double; MolDS_mpi::molds_mpi_int = long int]': mndo/../mpi/MpiProcess.h:39:32: required from 'void MolDS_mpi::MpiProcess::Send(int, int, const T*, MolDS_mpi::molds_mpi_int) [with T = double; MolDS_mpi::molds_mpi_int = long int]' mndo/Mndo.cpp:997:102: required from here mndo/../mpi/MpiProcess.h:177:41: warning: narrowing conversion of 'num' from 'MolDS_mpi::molds_mpi_int' {aka 'long int'} to 'int' [-Wnarrowing] In file included from mndo/Mndo.cpp:37: mndo/../mpi/MpiProcess.h: In instantiation of 'void MolDS_mpi::MpiProcess::AllReduce(const T*, MolDS_mpi::molds_mpi_int, T*, Op) [with T = double; Op = std::plus; MolDS_mpi::molds_mpi_int = long int]': mndo/../mpi/MpiProcess.h:105:25: required from 'void MolDS_mpi::MpiProcess::AllReduce(T*, MolDS_mpi::molds_mpi_int, Op) [with T = double; Op = std::plus; MolDS_mpi::molds_mpi_int = long int]' mndo/Mndo.cpp:2852:116: required from here mndo/../mpi/MpiProcess.h:92:31: warning: comparison of integer expressions of different signedness: 'MolDS_mpi::molds_mpi_int' {aka 'long int'} and 'std::vector::size_type' {aka 'long unsigned int'} [-Wsign-compare] 92 | for(molds_mpi_int i=0; itheory); | ^~~~~~ am1/Am1.cpp:148:11: warning: unused variable 'alphaB' [-Wunused-variable] 148 | double alphaB = atomB.GetNddoAlpha(this->theory); | ^~~~~~ am1/Am1.cpp: In member function 'virtual double MolDS_am1::Am1::GetDiatomCoreRepulsion1stDerivative(int, int, MolDS_base::CartesianType) const': am1/Am1.cpp:179:11: warning: unused variable 'alphaA' [-Wunused-variable] 179 | double alphaA = atomA.GetNddoAlpha(this->theory); | ^~~~~~ am1/Am1.cpp:180:11: warning: unused variable 'alphaB' [-Wunused-variable] 180 | double alphaB = atomB.GetNddoAlpha(this->theory); | ^~~~~~ am1/Am1.cpp: In member function 'virtual double MolDS_am1::Am1::GetDiatomCoreRepulsion2ndDerivative(int, int, MolDS_base::CartesianType, MolDS_base::CartesianType) const': am1/Am1.cpp:220:11: warning: unused variable 'alphaA' [-Wunused-variable] 220 | double alphaA = atomA.GetNddoAlpha(this->theory); | ^~~~~~ am1/Am1.cpp:221:11: warning: unused variable 'alphaB' [-Wunused-variable] 221 | double alphaB = atomB.GetNddoAlpha(this->theory); | ^~~~~~ mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/Am1D.o am1/Am1D.cpp -g -Wall -fopenmp -O2 -fopenmp -c mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/Pm3.o pm3/Pm3.cpp -g -Wall -fopenmp -O2 -fopenmp -c mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/Pm3D.o pm3/Pm3D.cpp -g -Wall -fopenmp -O2 -fopenmp -c mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/Pm3Pddg.o pm3/Pm3Pddg.cpp -g -Wall -fopenmp -O2 -fopenmp -c pm3/Pm3Pddg.cpp: In member function 'virtual double MolDS_pm3::Pm3Pddg::GetDiatomCoreRepulsion2ndDerivative(int, int, MolDS_base::CartesianType, MolDS_base::CartesianType) const': pm3/Pm3Pddg.cpp:213:11: warning: unused variable 'pddgExponent' [-Wunused-variable] 213 | double pddgExponent = -10.0; | ^~~~~~~~~~~~ mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/ElectronicStructureFactory.o base/factories/ElectronicStructureFactory.cpp -g -Wall -fopenmp -O2 -fopenmp -c mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/MD.o md/MD.cpp -g -Wall -fopenmp -O2 -fopenmp -c md/MD.cpp: In member function 'void MolDS_md::MD::DoMD()': md/MD.cpp:81:11: warning: unused variable 'time' [-Wunused-variable] 81 | double time = 0.0; | ^~~~ md/MD.cpp: In member function 'void MolDS_md::MD::CheckEnableTheoryType(MolDS_base::TheoryType)': md/MD.cpp:244:18: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector::size_type' {aka 'long unsigned int'} [-Wsign-compare] 244 | for(int i=0; ienableTheoryTypes.size();i++){ | ~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/MC.o mc/MC.cpp -g -Wall -fopenmp -O2 -fopenmp -c mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/RPMD.o rpmd/RPMD.cpp -g -Wall -fopenmp -O2 -fopenmp -c rpmd/RPMD.cpp: In member function 'void MolDS_rpmd::RPMD::DoRPMD(const MolDS_base::Molecule&)': rpmd/RPMD.cpp:169:11: warning: unused variable 'kB' [-Wunused-variable] 169 | double kB = Parameters::GetInstance()->GetBoltzmann(); | ^~ rpmd/RPMD.cpp:171:8: warning: unused variable 'numAtom' [-Wunused-variable] 171 | int numAtom = refferenceMolecule.GetNumberAtoms(); | ^~~~~~~ rpmd/RPMD.cpp: In member function 'void MolDS_rpmd::RPMD::CheckEnableTheoryType(MolDS_base::TheoryType, int)': rpmd/RPMD.cpp:347:21: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector::size_type' {aka 'long unsigned int'} [-Wsign-compare] 347 | for(int i=0; ienableGroundStateTheoryTypes.size();i++){ | ~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ rpmd/RPMD.cpp:355:21: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector::size_type' {aka 'long unsigned int'} [-Wsign-compare] 355 | for(int i=0; ienableExcitedStateTheoryTypes.size();i++){ | ~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/NASCO.o nasco/NASCO.cpp -g -Wall -fopenmp -O2 -fopenmp -c nasco/NASCO.cpp: In member function 'void MolDS_nasco::NASCO::DoNASCO(MolDS_base::Molecule&)': nasco/NASCO.cpp:169:25: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] 169 | catch(MolDSException ex){ | ^~ nasco/NASCO.cpp:93:11: warning: unused variable 'time' [-Wunused-variable] 93 | double time = 0.0; | ^~~~ nasco/NASCO.cpp: In member function 'void MolDS_nasco::NASCO::CheckEnableTheoryType(MolDS_base::TheoryType)': nasco/NASCO.cpp:315:18: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector::size_type' {aka 'long unsigned int'} [-Wsign-compare] 315 | for(int i=0; ienableTheoryTypes.size();i++){ | ~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ In file included from nasco/NASCO.cpp:34: nasco/../base/MallocerFreer.h: In instantiation of 'void MolDS_base::MallocerFreer::Malloc(T***, size_t, size_t) const [with T = double; size_t = long unsigned int]': nasco/NASCO.cpp:340:103: required from here nasco/../base/MallocerFreer.h:77:28: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] 77 | catch(MolDSException ex){ | ^~ mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/Optimizer.o optimization/Optimizer.cpp -g -Wall -fopenmp -O2 -fopenmp -c optimization/Optimizer.cpp: In member function 'void MolDS_optimization::Optimizer::CheckEnableTheoryType(MolDS_base::TheoryType) const': optimization/Optimizer.cpp:118:18: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector::size_type' {aka 'long unsigned int'} [-Wsign-compare] 118 | for(int i=0; ienableTheoryTypes.size();i++){ | ~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/ConjugateGradient.o optimization/ConjugateGradient.cpp -g -Wall -fopenmp -O2 -fopenmp -c optimization/ConjugateGradient.cpp: In member function 'virtual void MolDS_optimization::ConjugateGradient::SearchMinimum(boost::shared_ptr, MolDS_base::Molecule&, double*, bool*) const': optimization/ConjugateGradient.cpp:122:25: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] 122 | catch(MolDSException ex){ | ^~ In file included from optimization/ConjugateGradient.cpp:34: optimization/../base/MallocerFreer.h: In instantiation of 'void MolDS_base::MallocerFreer::Malloc(T***, size_t, size_t) const [with T = double; size_t = long unsigned int]': optimization/ConjugateGradient.cpp:91:113: required from here optimization/../base/MallocerFreer.h:77:28: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] 77 | catch(MolDSException ex){ | ^~ mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/SteepestDescent.o optimization/SteepestDescent.cpp -g -Wall -fopenmp -O2 -fopenmp -c mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/BFGS.o optimization/BFGS.cpp -g -Wall -fopenmp -O2 -fopenmp -c optimization/BFGS.cpp: In member function 'virtual void MolDS_optimization::BFGS::SearchMinimum(boost::shared_ptr, MolDS_base::Molecule&, double*, bool*) const': optimization/BFGS.cpp:215:25: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] 215 | catch(MolDSException ex){ | ^~ optimization/BFGS.cpp:123:13: warning: unused variable 'vectorOldCoordinates' [-Wunused-variable] 123 | double* vectorOldCoordinates = NULL; | ^~~~~~~~~~~~~~~~~~~~ optimization/BFGS.cpp: In member function 'void MolDS_optimization::BFGS::CalcRFOStep(double*, const double* const*, const double*, double, int) const': optimization/BFGS.cpp:302:25: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] 302 | catch(MolDSException ex){ | ^~ optimization/BFGS.cpp: In member function 'void MolDS_optimization::BFGS::UpdateHessian(double**, int, const double*, const double*, const double*) const': optimization/BFGS.cpp:344:25: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] 344 | catch(MolDSException ex){ | ^~ optimization/BFGS.cpp: In member function 'void MolDS_optimization::BFGS::ShiftHessianRedundantMode(double**, const MolDS_base::Molecule&) const': optimization/BFGS.cpp:476:25: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] 476 | catch(MolDSException ex) | ^~ In file included from optimization/BFGS.cpp:37: optimization/../base/MallocerFreer.h: In instantiation of 'void MolDS_base::MallocerFreer::Malloc(T***, size_t, size_t) const [with T = double; size_t = long unsigned int]': optimization/BFGS.cpp:130:80: required from here optimization/../base/MallocerFreer.h:77:28: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] 77 | catch(MolDSException ex){ | ^~ mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/GEDIIS.o optimization/GEDIIS.cpp -g -Wall -fopenmp -O2 -fopenmp -c optimization/GEDIIS.cpp: In member function 'virtual void MolDS_optimization::GEDIIS::SearchMinimum(boost::shared_ptr, MolDS_base::Molecule&, double*, bool*) const': optimization/GEDIIS.cpp:153:31: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] 153 | catch(MolDSException ex){ | ^~ optimization/GEDIIS.cpp:237:25: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] 237 | catch(MolDSException ex){ | ^~ optimization/GEDIIS.cpp:98:13: warning: unused variable 'vectorOldCoordinates' [-Wunused-variable] 98 | double* vectorOldCoordinates = NULL; | ^~~~~~~~~~~~~~~~~~~~ optimization/GEDIIS.cpp: In member function 'void MolDS_optimization::GEDIIS::GEDIISHistory::AddEntry(double, const MolDS_base::Molecule&, const double* const*)': optimization/GEDIIS.cpp:277:30: warning: comparison of integer expressions of different signedness: 'std::__cxx11::list::size_type' {aka 'long unsigned int'} and 'const int' [-Wsign-compare] 277 | if(this->entryList.size() > this->maxEntryCount){ | ~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~ In file included from optimization/GEDIIS.cpp:49: optimization/GEDIIS.h: In constructor 'MolDS_optimization::GEDIIS::GEDIISHistory::Entry::Entry(double, const MolDS_base::Molecule&, const double* const*)': optimization/GEDIIS.h:61:19: warning: 'MolDS_optimization::GEDIIS::GEDIISHistory::Entry::energy' will be initialized after [-Wreorder] 61 | double energy; | ^~~~~~ optimization/GEDIIS.h:60:19: warning: 'int MolDS_optimization::GEDIIS::GEDIISHistory::Entry::numAtoms' [-Wreorder] 60 | int numAtoms; | ^~~~~~~~ optimization/GEDIIS.cpp:287:1: warning: when initialized here [-Wreorder] 287 | GEDIIS::GEDIISHistory::Entry::Entry(double energy, | ^~~~~~ optimization/GEDIIS.cpp: In member function 'void MolDS_optimization::GEDIIS::GEDIISHistory::SolveGEDIISEquation(double*, double**, double**)': optimization/GEDIIS.cpp:367:25: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] 367 | catch(MolDSException ex){ | ^~ In file included from optimization/GEDIIS.cpp:36: optimization/../base/MallocerFreer.h: In instantiation of 'void MolDS_base::MallocerFreer::Malloc(T***, size_t, size_t) const [with T = double; size_t = long unsigned int]': optimization/GEDIIS.cpp:109:80: required from here optimization/../base/MallocerFreer.h:77:28: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] 77 | catch(MolDSException ex){ | ^~ mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/OptimizerFactory.o base/factories/OptimizerFactory.cpp -g -Wall -fopenmp -O2 -fopenmp -c mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/MolDS.o base/MolDS.cpp -g -Wall -fopenmp -O2 -fopenmp -c base/MolDS.cpp: In member function 'void MolDS_base::MolDS::Run(int, char**)': base/MolDS.cpp:73:25: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] 73 | catch(MolDSException ex){ | ^~ base/MolDS.cpp: In member function 'void MolDS_base::MolDS::CalculateElectronicStructureOnce(MolDS_base::Molecule*, bool*) const': base/MolDS.cpp:167:25: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] 167 | catch(MolDSException ex){ | ^~ base/MolDS.cpp: In member function 'void MolDS_base::MolDS::DoMC(MolDS_base::Molecule*, bool*) const': base/MolDS.cpp:179:25: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] 179 | catch(MolDSException ex){ | ^~ base/MolDS.cpp: In member function 'void MolDS_base::MolDS::DoMD(MolDS_base::Molecule*, bool*) const': base/MolDS.cpp:191:25: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] 191 | catch(MolDSException ex){ | ^~ base/MolDS.cpp: In member function 'void MolDS_base::MolDS::DoRPMD(MolDS_base::Molecule*, bool*) const': base/MolDS.cpp:202:25: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] 202 | catch(MolDSException ex){ | ^~ base/MolDS.cpp: In member function 'void MolDS_base::MolDS::DoNASCO(MolDS_base::Molecule*, bool*) const': base/MolDS.cpp:213:25: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] 213 | catch(MolDSException ex){ | ^~ base/MolDS.cpp: In member function 'void MolDS_base::MolDS::OptimizeGeometry(MolDS_base::Molecule*, bool*) const': base/MolDS.cpp:224:25: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] 224 | catch(MolDSException ex){ | ^~ base/MolDS.cpp: In member function 'void MolDS_base::MolDS::DiagonalizePrincipalAxes(MolDS_base::Molecule*, bool*) const': base/MolDS.cpp:234:25: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] 234 | catch(MolDSException ex){ | ^~ base/MolDS.cpp: In member function 'void MolDS_base::MolDS::TranslateMolecule(MolDS_base::Molecule*, bool*) const': base/MolDS.cpp:244:25: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] 244 | catch(MolDSException ex){ | ^~ base/MolDS.cpp: In member function 'void MolDS_base::MolDS::RotateMolecule(MolDS_base::Molecule*, bool*) const': base/MolDS.cpp:254:25: warning: catching polymorphic type 'class MolDS_base::MolDSException' by value [-Wcatch-value=] 254 | catch(MolDSException ex){ | ^~ mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/Main.o Main.cpp -g -Wall -fopenmp -O2 -fopenmp -c mpicxx -o molds -Wl,-rpath=/usr//lib/ -Wl,-rpath=/usr/lib/openblas-base obj/Enums.o obj/PrintController.o obj/MolDSException.o obj/MallocerFreer.o obj/MpiProcess.o obj/AsyncCommunicator.o obj/Blas.o obj/Lapack.o obj/Utilities.o obj/MathUtilities.o obj/EularAngle.o obj/Parameters.o obj/Atom.o obj/Hatom.o obj/Liatom.o obj/Catom.o obj/Natom.o obj/Oatom.o obj/Satom.o obj/EnvironmentalPointCharge.o obj/AtomFactory.o obj/Molecule.o obj/InputParser.o obj/GTOExpansionSTO.o obj/RealSphericalHarmonicsIndex.o obj/MOLogger.o obj/DensityLogger.o obj/HoleDensityLogger.o obj/ParticleDensityLogger.o obj/Cndo2.o obj/Indo.o obj/ZindoS.o obj/Mndo.o obj/Am1.o obj/Am1D.o obj/Pm3.o obj/Pm3D.o obj/Pm3Pddg.o obj/ElectronicStructureFactory.o obj/MD.o obj/MC.o obj/RPMD.o obj/NASCO.o obj/Optimizer.o obj/ConjugateGradient.o obj/SteepestDescent.o obj/BFGS.o obj/GEDIIS.o obj/OptimizerFactory.o obj/MolDS.o obj/Main.o -L/usr//lib/ -L/usr/lib/openblas-base -lstdc++ -lm -lpthread -lgomp -L/usr/lib/lapack/ -llapacke -lmpi -lmpi_cxx -lboost_serialization -lboost_mpi -lboost_thread -lboost_system -lopenblas make[2]: Leaving directory '/build/molds-0.3.1/src' make[1]: Leaving directory '/build/molds-0.3.1' debian/rules override_dh_auto_test make[1]: Entering directory '/build/molds-0.3.1' (cd test; ruby Test_Of_MolDS.rb 2>&1 | grep -v Detect.OpenMP.Loop) ***************************************** *** *** *** *** *** Start Test for MolDS *** *** *** *** Powered by Ruby *** ***************************************** MD5 sum of the molds to be tested: 32184a6ef34a4f17d770f8560cbb910d ../src/molds --------------------------------------------------- ----------- Test of principal axes -------------- --------------------------------------------------- >>> F8BT <<< MPI processes: 1 MKL_NUM_THREADS:1 OMP_NUM_THREADS:1 command: ../src/molds < FNC1_principal.in > temp.dat command: diff FNC1_principal.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < Principal Axis: 1.740636e+07 -5.442575e-01 6.600231e-01 5.178351e-01 9.548902e+03 -2.880087e-01 3.492692e-01 2.740265e-01 < Principal Axis: 4.443944e+07 6.275393e-02 -5.835053e-01 8.096811e-01 2.437890e+04 3.320795e-02 -3.087777e-01 4.284648e-01 > Principal Axis: 1.740636e+07 -5.442575e-01 1.475525e+07 1.056294e+07 9.548902e+03 -2.880087e-01 7.808139e+06 5.589665e+06 > Principal Axis: 4.443944e+07 -6.275393e-02 5.835053e-01 7.574270e+06 2.437890e+04 -3.320795e-02 3.087777e-01 4.008131e+06 --------------------------------------------------- ----------- Test of rotate ---------------------- --------------------------------------------------- >>> F8BT <<< MPI processes: 1 MKL_NUM_THREADS:1 OMP_NUM_THREADS:1 command: ../src/molds < FNC1_rot120.in > temp.dat command: diff FNC1_rot120.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] --------------------------------------------------- ----------- Test of translate ------------------- --------------------------------------------------- >>> F8BT <<< MPI processes: 1 MKL_NUM_THREADS:1 OMP_NUM_THREADS:1 command: ../src/molds < FNC1_translate.in > temp.dat command: diff FNC1_translate.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] ------------------------------------------- ---------- Test of CNDO2/HF --------- ------------------------------------------- >>> CH4 <<< MPI processes: 1 MKL_NUM_THREADS:1 OMP_NUM_THREADS:1 command: ../src/molds < ch4_cndo2.in > temp.dat command: diff ch4_cndo2.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < < < < CNDO/2-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.287219e+00 -3.502728e+01 < Energy of MO: 1 occ -7.426521e-01 -2.020875e+01 < Energy of MO: 2 occ -7.302003e-01 -1.986992e+01 < Energy of MO: 3 occ -7.161930e-01 -1.948876e+01 < Energy of MO: 4 unocc 3.184999e-01 8.666892e+00 < Energy of MO: 5 unocc 3.309781e-01 9.006444e+00 < Energy of MO: 6 unocc 3.386957e-01 9.216453e+00 < Energy of MO: 7 unocc 3.470115e-01 9.442738e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.010335e+01 -2.749284e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 9.720725e+00 2.645165e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): 3.824016e-03 -8.753327e-03 -8.436162e-02 8.490068e-02 9.719682e-03 -2.224874e-02 -2.144259e-01 2.157961e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 3.823922e-03 -8.752923e-03 -1.783755e-01 1.786310e-01 9.719443e-03 -2.224771e-02 -4.533854e-01 4.540349e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: 9.401387e-08 -4.042596e-07 9.401387e-02 9.401387e-02 2.389595e-07 -1.027526e-06 2.389595e-01 2.389595e-01 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -5.601005e-02 < Mulliken charge(SCF): 0 1 H 1.000000e+00 1.400562e-02 < Mulliken charge(SCF): 0 2 H 1.000000e+00 1.152139e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 1.665194e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 1.383112e-02 < < ********** DONE: CNDO/2-SCF ********** < < > Error in cndo::Cndo2::DoSCF: SCF did not met convergence criterion. maxIterationsSCF=50 > > key value pairs: > backtrace: > ../src/molds(+0x2a18f) [0x559b8731618f] > ../src/molds(+0x2a302) [0x559b87316302] > ../src/molds(+0x1edc5) [0x559b8730adc5] > ../src/molds(+0xf2e3f) [0x559b873dee3f] > ../src/molds(+0xf3628) [0x559b873df628] > ../src/molds(+0x29292) [0x559b87315292] > /lib/x86_64-linux-gnu/libc.so.6(__libc_start_main+0xea) [0x7f4f82faed0a] > ../src/molds(+0x2939a) [0x559b8731539a] < >>>>> The MolDS finished normally! <<<<< > >>>>> The MolDS finished abnormally.............. <<<<< MPI processes: 1 MKL_NUM_THREADS:2 OMP_NUM_THREADS:2 command: ../src/molds < ch4_cndo2.in > temp.dat command: diff ch4_cndo2.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < < < < CNDO/2-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.287219e+00 -3.502728e+01 < Energy of MO: 1 occ -7.426521e-01 -2.020875e+01 < Energy of MO: 2 occ -7.302003e-01 -1.986992e+01 < Energy of MO: 3 occ -7.161930e-01 -1.948876e+01 < Energy of MO: 4 unocc 3.184999e-01 8.666892e+00 < Energy of MO: 5 unocc 3.309781e-01 9.006444e+00 < Energy of MO: 6 unocc 3.386957e-01 9.216453e+00 < Energy of MO: 7 unocc 3.470115e-01 9.442738e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.010335e+01 -2.749284e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 9.720725e+00 2.645165e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): 3.824016e-03 -8.753327e-03 -8.436162e-02 8.490068e-02 9.719682e-03 -2.224874e-02 -2.144259e-01 2.157961e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 3.823922e-03 -8.752923e-03 -1.783755e-01 1.786310e-01 9.719443e-03 -2.224771e-02 -4.533854e-01 4.540349e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: 9.401387e-08 -4.042596e-07 9.401387e-02 9.401387e-02 2.389595e-07 -1.027526e-06 2.389595e-01 2.389595e-01 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -5.601005e-02 < Mulliken charge(SCF): 0 1 H 1.000000e+00 1.400562e-02 < Mulliken charge(SCF): 0 2 H 1.000000e+00 1.152139e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 1.665194e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 1.383112e-02 < < ********** DONE: CNDO/2-SCF ********** < < > Error in cndo::Cndo2::DoSCF: SCF did not met convergence criterion. maxIterationsSCF=50 > > key value pairs: > backtrace: > ../src/molds(+0x2a18f) [0x5579b885818f] > ../src/molds(+0x2a302) [0x5579b8858302] > ../src/molds(+0x1edc5) [0x5579b884cdc5] > ../src/molds(+0xf2e3f) [0x5579b8920e3f] > ../src/molds(+0xf3628) [0x5579b8921628] > ../src/molds(+0x29292) [0x5579b8857292] > /lib/x86_64-linux-gnu/libc.so.6(__libc_start_main+0xea) [0x7fbb4b3a6d0a] > ../src/molds(+0x2939a) [0x5579b885739a] < >>>>> The MolDS finished normally! <<<<< > >>>>> The MolDS finished abnormally.............. <<<<< MPI processes: 2 MKL_NUM_THREADS:4 OMP_NUM_THREADS:2 command: mpirun -np 2 ../src/molds ch4_cndo2.in > temp.dat command: diff ch4_cndo2.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < < < < CNDO/2-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.287219e+00 -3.502728e+01 < Energy of MO: 1 occ -7.426521e-01 -2.020875e+01 < Energy of MO: 2 occ -7.302003e-01 -1.986992e+01 < Energy of MO: 3 occ -7.161930e-01 -1.948876e+01 < Energy of MO: 4 unocc 3.184999e-01 8.666892e+00 < Energy of MO: 5 unocc 3.309781e-01 9.006444e+00 < Energy of MO: 6 unocc 3.386957e-01 9.216453e+00 < Energy of MO: 7 unocc 3.470115e-01 9.442738e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.010335e+01 -2.749284e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 9.720725e+00 2.645165e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): 3.824016e-03 -8.753327e-03 -8.436162e-02 8.490068e-02 9.719682e-03 -2.224874e-02 -2.144259e-01 2.157961e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 3.823922e-03 -8.752923e-03 -1.783755e-01 1.786310e-01 9.719443e-03 -2.224771e-02 -4.533854e-01 4.540349e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: 9.401387e-08 -4.042596e-07 9.401387e-02 9.401387e-02 2.389595e-07 -1.027526e-06 2.389595e-01 2.389595e-01 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -5.601005e-02 < Mulliken charge(SCF): 0 1 H 1.000000e+00 1.400562e-02 < Mulliken charge(SCF): 0 2 H 1.000000e+00 1.152139e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 1.665194e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 1.383112e-02 < < ********** DONE: CNDO/2-SCF ********** < < > Error in cndo::Cndo2::DoSCF: SCF did not met convergence criterion. maxIterationsSCF=50 > > key value pairs: > backtrace: > ../src/molds(+0x2a18f) [0x56196352118f] > ../src/molds(+0x2a302) [0x561963521302] > ../src/molds(+0x1edc5) [0x561963515dc5] > ../src/molds(+0xf2e3f) [0x5619635e9e3f] > ../src/molds(+0xf3628) [0x5619635ea628] > ../src/molds(+0x29292) [0x561963520292] > /lib/x86_64-linux-gnu/libc.so.6(__libc_start_main+0xea) [0x7fcb1a40ed0a] > ../src/molds(+0x2939a) [0x56196352039a] < >>>>> The MolDS finished normally! <<<<< > >>>>> The MolDS finished abnormally.............. <<<<< >>> C2H6 <<< MPI processes: 1 MKL_NUM_THREADS:1 OMP_NUM_THREADS:1 command: ../src/molds < c2h6_cndo2.in > temp.dat command: diff c2h6_cndo2.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < < < < CNDO/2-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.501100e+00 -4.084733e+01 < Energy of MO: 1 occ -1.058829e+00 -2.881245e+01 < Energy of MO: 2 occ -8.797778e-01 -2.394016e+01 < Energy of MO: 3 occ -8.709979e-01 -2.370125e+01 < Energy of MO: 4 occ -6.685445e-01 -1.819217e+01 < Energy of MO: 5 occ -5.940323e-01 -1.616457e+01 < Energy of MO: 6 occ -5.836751e-01 -1.588273e+01 < Energy of MO: 7 unocc 2.763150e-01 7.518975e+00 < Energy of MO: 8 unocc 2.829108e-01 7.698456e+00 < Energy of MO: 9 unocc 2.918435e-01 7.941529e+00 < Energy of MO: 10 unocc 3.062082e-01 8.332416e+00 < Energy of MO: 11 unocc 3.676166e-01 1.000344e+01 < Energy of MO: 12 unocc 3.783440e-01 1.029535e+01 < Energy of MO: 13 unocc 4.104554e-01 1.116915e+01 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.881606e+01 -5.120152e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.671333e+01 7.269124e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -1.480727e-02 -2.618304e-02 -8.938927e-03 3.138011e-02 -3.763632e-02 -6.655067e-02 -2.272049e-02 7.976030e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 1.287965e-02 -1.484746e-02 5.205475e-03 2.033296e-02 3.273680e-02 -3.773848e-02 1.323100e-02 5.168124e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -2.768691e-02 -1.133558e-02 -1.414440e-02 3.309267e-02 -7.037313e-02 -2.881219e-02 -3.595149e-02 8.411319e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 1.187378e-03 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.750992e-03 < Mulliken charge(SCF): 0 2 H 1.000000e+00 4.573281e-03 < Mulliken charge(SCF): 0 3 H 1.000000e+00 -4.502152e-03 < Mulliken charge(SCF): 0 4 H 1.000000e+00 -2.209569e-03 < Mulliken charge(SCF): 0 5 H 1.000000e+00 -8.148399e-04 < Mulliken charge(SCF): 0 6 H 1.000000e+00 -4.599353e-04 < Mulliken charge(SCF): 0 7 H 1.000000e+00 3.976829e-03 < < ********** DONE: CNDO/2-SCF ********** < < > Error in cndo::Cndo2::DoSCF: SCF did not met convergence criterion. maxIterationsSCF=50 > > key value pairs: > backtrace: > ../src/molds(+0x2a18f) [0x56157f0ae18f] > ../src/molds(+0x2a302) [0x56157f0ae302] > ../src/molds(+0x1edc5) [0x56157f0a2dc5] > ../src/molds(+0xf2e3f) [0x56157f176e3f] > ../src/molds(+0xf3628) [0x56157f177628] > ../src/molds(+0x29292) [0x56157f0ad292] > /lib/x86_64-linux-gnu/libc.so.6(__libc_start_main+0xea) [0x7f7a3692ed0a] > ../src/molds(+0x2939a) [0x56157f0ad39a] < >>>>> The MolDS finished normally! <<<<< > >>>>> The MolDS finished abnormally.............. <<<<< MPI processes: 1 MKL_NUM_THREADS:2 OMP_NUM_THREADS:2 command: ../src/molds < c2h6_cndo2.in > temp.dat command: diff c2h6_cndo2.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < < < < CNDO/2-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.501100e+00 -4.084733e+01 < Energy of MO: 1 occ -1.058829e+00 -2.881245e+01 < Energy of MO: 2 occ -8.797778e-01 -2.394016e+01 < Energy of MO: 3 occ -8.709979e-01 -2.370125e+01 < Energy of MO: 4 occ -6.685445e-01 -1.819217e+01 < Energy of MO: 5 occ -5.940323e-01 -1.616457e+01 < Energy of MO: 6 occ -5.836751e-01 -1.588273e+01 < Energy of MO: 7 unocc 2.763150e-01 7.518975e+00 < Energy of MO: 8 unocc 2.829108e-01 7.698456e+00 < Energy of MO: 9 unocc 2.918435e-01 7.941529e+00 < Energy of MO: 10 unocc 3.062082e-01 8.332416e+00 < Energy of MO: 11 unocc 3.676166e-01 1.000344e+01 < Energy of MO: 12 unocc 3.783440e-01 1.029535e+01 < Energy of MO: 13 unocc 4.104554e-01 1.116915e+01 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.881606e+01 -5.120152e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.671333e+01 7.269124e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -1.480727e-02 -2.618304e-02 -8.938927e-03 3.138011e-02 -3.763632e-02 -6.655067e-02 -2.272049e-02 7.976030e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 1.287965e-02 -1.484746e-02 5.205475e-03 2.033296e-02 3.273680e-02 -3.773848e-02 1.323100e-02 5.168124e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -2.768691e-02 -1.133558e-02 -1.414440e-02 3.309267e-02 -7.037313e-02 -2.881219e-02 -3.595149e-02 8.411319e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 1.187378e-03 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.750992e-03 < Mulliken charge(SCF): 0 2 H 1.000000e+00 4.573281e-03 < Mulliken charge(SCF): 0 3 H 1.000000e+00 -4.502152e-03 < Mulliken charge(SCF): 0 4 H 1.000000e+00 -2.209569e-03 < Mulliken charge(SCF): 0 5 H 1.000000e+00 -8.148399e-04 < Mulliken charge(SCF): 0 6 H 1.000000e+00 -4.599353e-04 < Mulliken charge(SCF): 0 7 H 1.000000e+00 3.976829e-03 < < ********** DONE: CNDO/2-SCF ********** < < > Error in cndo::Cndo2::DoSCF: SCF did not met convergence criterion. maxIterationsSCF=50 > > key value pairs: > backtrace: > ../src/molds(+0x2a18f) [0x5570fb15418f] > ../src/molds(+0x2a302) [0x5570fb154302] > ../src/molds(+0x1edc5) [0x5570fb148dc5] > ../src/molds(+0xf2e3f) [0x5570fb21ce3f] > ../src/molds(+0xf3628) [0x5570fb21d628] > ../src/molds(+0x29292) [0x5570fb153292] > /lib/x86_64-linux-gnu/libc.so.6(__libc_start_main+0xea) [0x7f9a66166d0a] > ../src/molds(+0x2939a) [0x5570fb15339a] < >>>>> The MolDS finished normally! <<<<< > >>>>> The MolDS finished abnormally.............. <<<<< MPI processes: 2 MKL_NUM_THREADS:4 OMP_NUM_THREADS:2 command: mpirun -np 2 ../src/molds c2h6_cndo2.in > temp.dat command: diff c2h6_cndo2.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < < < < CNDO/2-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.501100e+00 -4.084733e+01 < Energy of MO: 1 occ -1.058829e+00 -2.881245e+01 < Energy of MO: 2 occ -8.797778e-01 -2.394016e+01 < Energy of MO: 3 occ -8.709979e-01 -2.370125e+01 < Energy of MO: 4 occ -6.685445e-01 -1.819217e+01 < Energy of MO: 5 occ -5.940323e-01 -1.616457e+01 < Energy of MO: 6 occ -5.836751e-01 -1.588273e+01 < Energy of MO: 7 unocc 2.763150e-01 7.518975e+00 < Energy of MO: 8 unocc 2.829108e-01 7.698456e+00 < Energy of MO: 9 unocc 2.918435e-01 7.941529e+00 < Energy of MO: 10 unocc 3.062082e-01 8.332416e+00 < Energy of MO: 11 unocc 3.676166e-01 1.000344e+01 < Energy of MO: 12 unocc 3.783440e-01 1.029535e+01 < Energy of MO: 13 unocc 4.104554e-01 1.116915e+01 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.881606e+01 -5.120152e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.671333e+01 7.269124e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -1.480727e-02 -2.618304e-02 -8.938927e-03 3.138011e-02 -3.763632e-02 -6.655067e-02 -2.272049e-02 7.976030e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 1.287965e-02 -1.484746e-02 5.205475e-03 2.033296e-02 3.273680e-02 -3.773848e-02 1.323100e-02 5.168124e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -2.768691e-02 -1.133558e-02 -1.414440e-02 3.309267e-02 -7.037313e-02 -2.881219e-02 -3.595149e-02 8.411319e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 1.187378e-03 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.750992e-03 < Mulliken charge(SCF): 0 2 H 1.000000e+00 4.573281e-03 < Mulliken charge(SCF): 0 3 H 1.000000e+00 -4.502152e-03 < Mulliken charge(SCF): 0 4 H 1.000000e+00 -2.209569e-03 < Mulliken charge(SCF): 0 5 H 1.000000e+00 -8.148399e-04 < Mulliken charge(SCF): 0 6 H 1.000000e+00 -4.599353e-04 < Mulliken charge(SCF): 0 7 H 1.000000e+00 3.976829e-03 < < ********** DONE: CNDO/2-SCF ********** < < > Error in cndo::Cndo2::DoSCF: SCF did not met convergence criterion. maxIterationsSCF=50 > > key value pairs: > backtrace: > ../src/molds(+0x2a18f) [0x5627446d118f] > ../src/molds(+0x2a302) [0x5627446d1302] > ../src/molds(+0x1edc5) [0x5627446c5dc5] > ../src/molds(+0xf2e3f) [0x562744799e3f] > ../src/molds(+0xf3628) [0x56274479a628] > ../src/molds(+0x29292) [0x5627446d0292] > /lib/x86_64-linux-gnu/libc.so.6(__libc_start_main+0xea) [0x7ff7ebbb6d0a] > ../src/molds(+0x2939a) [0x5627446d039a] < >>>>> The MolDS finished normally! <<<<< > >>>>> The MolDS finished abnormally.............. <<<<< >>> H2S <<< MPI processes: 1 MKL_NUM_THREADS:1 OMP_NUM_THREADS:1 command: ../src/molds < h2s_cndo2.in > temp.dat command: diff h2s_cndo2.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < < < < CNDO/2-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -9.853370e-01 -2.681260e+01 < Energy of MO: 1 occ -6.480906e-01 -1.763558e+01 < Energy of MO: 2 occ -5.696289e-01 -1.550052e+01 < Energy of MO: 3 occ -4.903856e-01 -1.334418e+01 < Energy of MO: 4 unocc 7.347058e-02 1.999252e+00 < Energy of MO: 5 unocc 8.208075e-02 2.233549e+00 < Energy of MO: 6 unocc 2.092021e-01 5.692723e+00 < Energy of MO: 7 unocc 2.092021e-01 5.692723e+00 < Energy of MO: 8 unocc 2.092021e-01 5.692723e+00 < Energy of MO: 9 unocc 2.473124e-01 6.729766e+00 < Energy of MO: 10 unocc 2.959980e-01 8.054581e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.234141e+01 -3.358296e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 4.873186e+00 1.326072e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -1.711263e+00 -2.200485e+00 1.461297e+00 3.147371e+00 -4.349599e+00 -5.593077e+00 3.714247e+00 7.999822e+00 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): -2.970428e+00 -3.982162e+00 2.615550e+00 5.614460e+00 -7.550077e+00 -1.012165e+01 6.648067e+00 1.427054e+01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: 1.259165e+00 1.781677e+00 -1.154253e+00 2.468232e+00 3.200479e+00 4.528571e+00 -2.933820e+00 6.273621e+00 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 S 6.000000e+00 -8.506743e-03 < Mulliken charge(SCF): 0 1 H 1.000000e+00 5.963189e-03 < Mulliken charge(SCF): 0 2 H 1.000000e+00 2.543555e-03 < < ********** DONE: CNDO/2-SCF ********** < < > Error in cndo::Cndo2::DoSCF: SCF did not met convergence criterion. maxIterationsSCF=50 > > key value pairs: > backtrace: > ../src/molds(+0x2a18f) [0x562ba9a5418f] > ../src/molds(+0x2a302) [0x562ba9a54302] > ../src/molds(+0x1edc5) [0x562ba9a48dc5] > ../src/molds(+0xf2e3f) [0x562ba9b1ce3f] > ../src/molds(+0xf3628) [0x562ba9b1d628] > ../src/molds(+0x29292) [0x562ba9a53292] > /lib/x86_64-linux-gnu/libc.so.6(__libc_start_main+0xea) [0x7f7990f7ed0a] > ../src/molds(+0x2939a) [0x562ba9a5339a] < >>>>> The MolDS finished normally! <<<<< > >>>>> The MolDS finished abnormally.............. <<<<< MPI processes: 1 MKL_NUM_THREADS:2 OMP_NUM_THREADS:2 command: ../src/molds < h2s_cndo2.in > temp.dat command: diff h2s_cndo2.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < < < < CNDO/2-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -9.853370e-01 -2.681260e+01 < Energy of MO: 1 occ -6.480906e-01 -1.763558e+01 < Energy of MO: 2 occ -5.696289e-01 -1.550052e+01 < Energy of MO: 3 occ -4.903856e-01 -1.334418e+01 < Energy of MO: 4 unocc 7.347058e-02 1.999252e+00 < Energy of MO: 5 unocc 8.208075e-02 2.233549e+00 < Energy of MO: 6 unocc 2.092021e-01 5.692723e+00 < Energy of MO: 7 unocc 2.092021e-01 5.692723e+00 < Energy of MO: 8 unocc 2.092021e-01 5.692723e+00 < Energy of MO: 9 unocc 2.473124e-01 6.729766e+00 < Energy of MO: 10 unocc 2.959980e-01 8.054581e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.234141e+01 -3.358296e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 4.873186e+00 1.326072e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -1.711263e+00 -2.200485e+00 1.461297e+00 3.147371e+00 -4.349599e+00 -5.593077e+00 3.714247e+00 7.999822e+00 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): -2.970428e+00 -3.982162e+00 2.615550e+00 5.614460e+00 -7.550077e+00 -1.012165e+01 6.648067e+00 1.427054e+01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: 1.259165e+00 1.781677e+00 -1.154253e+00 2.468232e+00 3.200479e+00 4.528571e+00 -2.933820e+00 6.273621e+00 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 S 6.000000e+00 -8.506743e-03 < Mulliken charge(SCF): 0 1 H 1.000000e+00 5.963189e-03 < Mulliken charge(SCF): 0 2 H 1.000000e+00 2.543555e-03 < < ********** DONE: CNDO/2-SCF ********** < < > Error in cndo::Cndo2::DoSCF: SCF did not met convergence criterion. maxIterationsSCF=50 > > key value pairs: > backtrace: > ../src/molds(+0x2a18f) [0x561a1011218f] > ../src/molds(+0x2a302) [0x561a10112302] > ../src/molds(+0x1edc5) [0x561a10106dc5] > ../src/molds(+0xf2e3f) [0x561a101dae3f] > ../src/molds(+0xf3628) [0x561a101db628] > ../src/molds(+0x29292) [0x561a10111292] > /lib/x86_64-linux-gnu/libc.so.6(__libc_start_main+0xea) [0x7f1471966d0a] > ../src/molds(+0x2939a) [0x561a1011139a] < >>>>> The MolDS finished normally! <<<<< > >>>>> The MolDS finished abnormally.............. <<<<< MPI processes: 2 MKL_NUM_THREADS:4 OMP_NUM_THREADS:2 command: mpirun -np 2 ../src/molds h2s_cndo2.in > temp.dat command: diff h2s_cndo2.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < < < < CNDO/2-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -9.853370e-01 -2.681260e+01 < Energy of MO: 1 occ -6.480906e-01 -1.763558e+01 < Energy of MO: 2 occ -5.696289e-01 -1.550052e+01 < Energy of MO: 3 occ -4.903856e-01 -1.334418e+01 < Energy of MO: 4 unocc 7.347058e-02 1.999252e+00 < Energy of MO: 5 unocc 8.208075e-02 2.233549e+00 < Energy of MO: 6 unocc 2.092021e-01 5.692723e+00 < Energy of MO: 7 unocc 2.092021e-01 5.692723e+00 < Energy of MO: 8 unocc 2.092021e-01 5.692723e+00 < Energy of MO: 9 unocc 2.473124e-01 6.729766e+00 < Energy of MO: 10 unocc 2.959980e-01 8.054581e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.234141e+01 -3.358296e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 4.873186e+00 1.326072e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -1.711263e+00 -2.200485e+00 1.461297e+00 3.147371e+00 -4.349599e+00 -5.593077e+00 3.714247e+00 7.999822e+00 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): -2.970428e+00 -3.982162e+00 2.615550e+00 5.614460e+00 -7.550077e+00 -1.012165e+01 6.648067e+00 1.427054e+01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: 1.259165e+00 1.781677e+00 -1.154253e+00 2.468232e+00 3.200479e+00 4.528571e+00 -2.933820e+00 6.273621e+00 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 S 6.000000e+00 -8.506743e-03 < Mulliken charge(SCF): 0 1 H 1.000000e+00 5.963189e-03 < Mulliken charge(SCF): 0 2 H 1.000000e+00 2.543555e-03 < < ********** DONE: CNDO/2-SCF ********** < < > Error in cndo::Cndo2::DoSCF: SCF did not met convergence criterion. maxIterationsSCF=50 > > key value pairs: > backtrace: > ../src/molds(+0x2a18f) [0x55932d0e618f] > ../src/molds(+0x2a302) [0x55932d0e6302] > ../src/molds(+0x1edc5) [0x55932d0dadc5] > ../src/molds(+0xf2e3f) [0x55932d1aee3f] > ../src/molds(+0xf3628) [0x55932d1af628] > ../src/molds(+0x29292) [0x55932d0e5292] > /lib/x86_64-linux-gnu/libc.so.6(__libc_start_main+0xea) [0x7fbc81b7ed0a] > ../src/molds(+0x2939a) [0x55932d0e539a] < >>>>> The MolDS finished normally! <<<<< > >>>>> The MolDS finished abnormally.............. <<<<< ------------------------------------------- ---------- Test of INDO/HF ----------- ------------------------------------------- >>> CH4 <<< MPI processes: 1 MKL_NUM_THREADS:1 OMP_NUM_THREADS:1 command: ../src/molds < ch4_indo.in > temp.dat command: diff ch4_indo.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < < < < INDO-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.308738e+00 -3.561287e+01 < Energy of MO: 1 occ -7.365978e-01 -2.004401e+01 < Energy of MO: 2 occ -7.238041e-01 -1.969587e+01 < Energy of MO: 3 occ -7.093676e-01 -1.930303e+01 < Energy of MO: 4 unocc 3.000832e-01 8.165744e+00 < Energy of MO: 5 unocc 3.365289e-01 9.157490e+00 < Energy of MO: 6 unocc 3.454605e-01 9.400534e+00 < Energy of MO: 7 unocc 3.533563e-01 9.615391e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -9.850199e+00 -2.680397e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 9.720725e+00 2.645165e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): 3.743672e-03 -8.689442e-03 -8.942901e-02 8.992814e-02 9.515467e-03 -2.208636e-02 -2.273059e-01 2.285746e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 3.743578e-03 -8.689028e-03 -1.834429e-01 1.836867e-01 9.515228e-03 -2.208531e-02 -4.662654e-01 4.668851e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: 9.401387e-08 -4.136610e-07 9.401387e-02 9.401387e-02 2.389595e-07 -1.051422e-06 2.389595e-01 2.389595e-01 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 3.323534e-02 < Mulliken charge(SCF): 0 1 H 1.000000e+00 -8.356765e-03 < Mulliken charge(SCF): 0 2 H 1.000000e+00 -1.103525e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 -5.403399e-03 < Mulliken charge(SCF): 0 4 H 1.000000e+00 -8.439929e-03 < < ********** DONE: INDO-SCF ********** < < > Error in indo::Indo::DoSCF: SCF did not met convergence criterion. maxIterationsSCF=50 > > key value pairs: > backtrace: > ../src/molds(+0x2a18f) [0x55becaefa18f] > ../src/molds(+0x2a302) [0x55becaefa302] > ../src/molds(+0x1edc5) [0x55becaeeedc5] > ../src/molds(+0xf2e3f) [0x55becafc2e3f] > ../src/molds(+0xf3628) [0x55becafc3628] > ../src/molds(+0x29292) [0x55becaef9292] > /lib/x86_64-linux-gnu/libc.so.6(__libc_start_main+0xea) [0x7f34dc89ed0a] > ../src/molds(+0x2939a) [0x55becaef939a] < >>>>> The MolDS finished normally! <<<<< > >>>>> The MolDS finished abnormally.............. <<<<< MPI processes: 1 MKL_NUM_THREADS:2 OMP_NUM_THREADS:2 command: ../src/molds < ch4_indo.in > temp.dat command: diff ch4_indo.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < < < < INDO-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.308738e+00 -3.561287e+01 < Energy of MO: 1 occ -7.365978e-01 -2.004401e+01 < Energy of MO: 2 occ -7.238041e-01 -1.969587e+01 < Energy of MO: 3 occ -7.093676e-01 -1.930303e+01 < Energy of MO: 4 unocc 3.000832e-01 8.165744e+00 < Energy of MO: 5 unocc 3.365289e-01 9.157490e+00 < Energy of MO: 6 unocc 3.454605e-01 9.400534e+00 < Energy of MO: 7 unocc 3.533563e-01 9.615391e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -9.850199e+00 -2.680397e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 9.720725e+00 2.645165e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): 3.743672e-03 -8.689442e-03 -8.942901e-02 8.992814e-02 9.515467e-03 -2.208636e-02 -2.273059e-01 2.285746e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 3.743578e-03 -8.689028e-03 -1.834429e-01 1.836867e-01 9.515228e-03 -2.208531e-02 -4.662654e-01 4.668851e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: 9.401387e-08 -4.136610e-07 9.401387e-02 9.401387e-02 2.389595e-07 -1.051422e-06 2.389595e-01 2.389595e-01 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 3.323534e-02 < Mulliken charge(SCF): 0 1 H 1.000000e+00 -8.356765e-03 < Mulliken charge(SCF): 0 2 H 1.000000e+00 -1.103525e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 -5.403399e-03 < Mulliken charge(SCF): 0 4 H 1.000000e+00 -8.439929e-03 < < ********** DONE: INDO-SCF ********** < < > Error in indo::Indo::DoSCF: SCF did not met convergence criterion. maxIterationsSCF=50 > > key value pairs: > backtrace: > ../src/molds(+0x2a18f) [0x5596e879618f] > ../src/molds(+0x2a302) [0x5596e8796302] > ../src/molds(+0x1edc5) [0x5596e878adc5] > ../src/molds(+0xf2e3f) [0x5596e885ee3f] > ../src/molds(+0xf3628) [0x5596e885f628] > ../src/molds(+0x29292) [0x5596e8795292] > /lib/x86_64-linux-gnu/libc.so.6(__libc_start_main+0xea) [0x7fcd0293ed0a] > ../src/molds(+0x2939a) [0x5596e879539a] < >>>>> The MolDS finished normally! <<<<< > >>>>> The MolDS finished abnormally.............. <<<<< MPI processes: 2 MKL_NUM_THREADS:4 OMP_NUM_THREADS:2 command: mpirun -np 2 ../src/molds ch4_indo.in > temp.dat command: diff ch4_indo.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < < < < INDO-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.308738e+00 -3.561287e+01 < Energy of MO: 1 occ -7.365978e-01 -2.004401e+01 < Energy of MO: 2 occ -7.238041e-01 -1.969587e+01 < Energy of MO: 3 occ -7.093676e-01 -1.930303e+01 < Energy of MO: 4 unocc 3.000832e-01 8.165744e+00 < Energy of MO: 5 unocc 3.365289e-01 9.157490e+00 < Energy of MO: 6 unocc 3.454605e-01 9.400534e+00 < Energy of MO: 7 unocc 3.533563e-01 9.615391e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -9.850199e+00 -2.680397e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 9.720725e+00 2.645165e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): 3.743672e-03 -8.689442e-03 -8.942901e-02 8.992814e-02 9.515467e-03 -2.208636e-02 -2.273059e-01 2.285746e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 3.743578e-03 -8.689028e-03 -1.834429e-01 1.836867e-01 9.515228e-03 -2.208531e-02 -4.662654e-01 4.668851e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: 9.401387e-08 -4.136610e-07 9.401387e-02 9.401387e-02 2.389595e-07 -1.051422e-06 2.389595e-01 2.389595e-01 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 3.323534e-02 < Mulliken charge(SCF): 0 1 H 1.000000e+00 -8.356765e-03 < Mulliken charge(SCF): 0 2 H 1.000000e+00 -1.103525e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 -5.403399e-03 < Mulliken charge(SCF): 0 4 H 1.000000e+00 -8.439929e-03 < < ********** DONE: INDO-SCF ********** < < > Error in indo::Indo::DoSCF: SCF did not met convergence criterion. maxIterationsSCF=50 > > key value pairs: > backtrace: > ../src/molds(+0x2a18f) [0x56089b2da18f] > ../src/molds(+0x2a302) [0x56089b2da302] > ../src/molds(+0x1edc5) [0x56089b2cedc5] > ../src/molds(+0xf2e3f) [0x56089b3a2e3f] > ../src/molds(+0xf3628) [0x56089b3a3628] > ../src/molds(+0x29292) [0x56089b2d9292] > /lib/x86_64-linux-gnu/libc.so.6(__libc_start_main+0xea) [0x7febea2c6d0a] > ../src/molds(+0x2939a) [0x56089b2d939a] < >>>>> The MolDS finished normally! <<<<< > >>>>> The MolDS finished abnormally.............. <<<<< >>> C2H6 <<< MPI processes: 1 MKL_NUM_THREADS:1 OMP_NUM_THREADS:1 command: ../src/molds < c2h6_indo.in > temp.dat command: diff c2h6_indo.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < Energy of MO: 0 occ -1.528299e+00 -4.158747e+01 < Energy of MO: 1 occ -1.070203e+00 -2.912193e+01 < Energy of MO: 2 occ -8.721976e-01 -2.373389e+01 < Energy of MO: 3 occ -8.632768e-01 -2.349115e+01 < Energy of MO: 4 occ -6.533057e-01 -1.777749e+01 < Energy of MO: 5 occ -5.908946e-01 -1.607919e+01 < Energy of MO: 6 occ -5.806566e-01 -1.580060e+01 < Energy of MO: 7 unocc 2.675549e-01 7.280598e+00 < Energy of MO: 8 unocc 2.801597e-01 7.623595e+00 < Energy of MO: 9 unocc 2.893591e-01 7.873925e+00 < Energy of MO: 10 unocc 2.952464e-01 8.034129e+00 < Energy of MO: 11 unocc 3.764671e-01 1.024427e+01 < Energy of MO: 12 unocc 3.869631e-01 1.052989e+01 < Energy of MO: 13 unocc 4.181759e-01 1.137924e+01 > Energy of MO: 0 occ -4.424440e+00 -1.203961e+02 > Energy of MO: 1 occ -3.920778e+00 -1.066907e+02 > Energy of MO: 2 occ -3.846656e+00 -1.046737e+02 > Energy of MO: 3 occ -3.840282e+00 -1.045002e+02 > Energy of MO: 4 occ -3.398267e+00 -9.247228e+01 > Energy of MO: 5 occ -3.140950e+00 -8.547028e+01 > Energy of MO: 6 occ -3.064952e+00 -8.340227e+01 > Energy of MO: 7 unocc -2.992643e+00 -8.143462e+01 > Energy of MO: 8 unocc -2.969836e+00 -8.081401e+01 > Energy of MO: 9 unocc -2.963290e+00 -8.063588e+01 > Energy of MO: 10 unocc -2.511763e+00 -6.834910e+01 > Energy of MO: 11 unocc -2.154243e+00 -5.862041e+01 > Energy of MO: 12 unocc -2.107326e+00 -5.734372e+01 > Energy of MO: 13 unocc -2.100269e+00 -5.715170e+01 < Electronic energy(SCF): -1.830835e+01 -4.981995e+02 > Electronic energy(SCF): 3.197000e+00 8.699550e+01 < Total Dipole moment(SCF): -1.334408e-02 -2.538569e-02 -8.152615e-03 2.981548e-02 -3.391728e-02 -6.452399e-02 -2.072188e-02 7.578340e-02 > Total Dipole moment(SCF): 7.715245e+00 -1.486828e-01 1.201598e-01 7.717613e+00 1.961020e+01 -3.779140e-01 3.054158e-01 1.961622e+01 < Electronic Dipole moment(SCF): 1.434283e-02 -1.405010e-02 5.991786e-03 2.095289e-02 3.645584e-02 -3.571181e-02 1.522961e-02 5.325695e-02 > Electronic Dipole moment(SCF): 7.742932e+00 -1.373472e-01 1.343042e-01 7.745315e+00 1.968057e+01 -3.491018e-01 3.413673e-01 1.968663e+01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 6.307166e-02 < Mulliken charge(SCF): 0 1 C 4.000000e+00 6.050824e-02 < Mulliken charge(SCF): 0 2 H 1.000000e+00 -1.555144e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 -2.557293e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 -2.304493e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 -2.167330e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 -2.141179e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 -1.632550e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.118040e+00 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.737234e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 MPI processes: 1 MKL_NUM_THREADS:2 OMP_NUM_THREADS:2 command: ../src/molds < c2h6_indo.in > temp.dat command: diff c2h6_indo.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < Energy of MO: 0 occ -1.528299e+00 -4.158747e+01 < Energy of MO: 1 occ -1.070203e+00 -2.912193e+01 < Energy of MO: 2 occ -8.721976e-01 -2.373389e+01 < Energy of MO: 3 occ -8.632768e-01 -2.349115e+01 < Energy of MO: 4 occ -6.533057e-01 -1.777749e+01 < Energy of MO: 5 occ -5.908946e-01 -1.607919e+01 < Energy of MO: 6 occ -5.806566e-01 -1.580060e+01 < Energy of MO: 7 unocc 2.675549e-01 7.280598e+00 < Energy of MO: 8 unocc 2.801597e-01 7.623595e+00 < Energy of MO: 9 unocc 2.893591e-01 7.873925e+00 < Energy of MO: 10 unocc 2.952464e-01 8.034129e+00 < Energy of MO: 11 unocc 3.764671e-01 1.024427e+01 < Energy of MO: 12 unocc 3.869631e-01 1.052989e+01 < Energy of MO: 13 unocc 4.181759e-01 1.137924e+01 > Energy of MO: 0 occ -4.424440e+00 -1.203961e+02 > Energy of MO: 1 occ -3.920778e+00 -1.066907e+02 > Energy of MO: 2 occ -3.846656e+00 -1.046737e+02 > Energy of MO: 3 occ -3.840282e+00 -1.045002e+02 > Energy of MO: 4 occ -3.398267e+00 -9.247228e+01 > Energy of MO: 5 occ -3.140950e+00 -8.547028e+01 > Energy of MO: 6 occ -3.064952e+00 -8.340227e+01 > Energy of MO: 7 unocc -2.992643e+00 -8.143462e+01 > Energy of MO: 8 unocc -2.969836e+00 -8.081401e+01 > Energy of MO: 9 unocc -2.963290e+00 -8.063588e+01 > Energy of MO: 10 unocc -2.511763e+00 -6.834910e+01 > Energy of MO: 11 unocc -2.154243e+00 -5.862041e+01 > Energy of MO: 12 unocc -2.107326e+00 -5.734372e+01 > Energy of MO: 13 unocc -2.100269e+00 -5.715170e+01 < Electronic energy(SCF): -1.830835e+01 -4.981995e+02 > Electronic energy(SCF): 3.197000e+00 8.699550e+01 < Total Dipole moment(SCF): -1.334408e-02 -2.538569e-02 -8.152615e-03 2.981548e-02 -3.391728e-02 -6.452399e-02 -2.072188e-02 7.578340e-02 > Total Dipole moment(SCF): 7.715245e+00 -1.486828e-01 1.201598e-01 7.717613e+00 1.961020e+01 -3.779140e-01 3.054158e-01 1.961622e+01 < Electronic Dipole moment(SCF): 1.434283e-02 -1.405010e-02 5.991786e-03 2.095289e-02 3.645584e-02 -3.571181e-02 1.522961e-02 5.325695e-02 > Electronic Dipole moment(SCF): 7.742932e+00 -1.373472e-01 1.343042e-01 7.745315e+00 1.968057e+01 -3.491018e-01 3.413673e-01 1.968663e+01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 6.307166e-02 < Mulliken charge(SCF): 0 1 C 4.000000e+00 6.050824e-02 < Mulliken charge(SCF): 0 2 H 1.000000e+00 -1.555144e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 -2.557293e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 -2.304493e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 -2.167330e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 -2.141179e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 -1.632550e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.118040e+00 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.737234e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 MPI processes: 2 MKL_NUM_THREADS:4 OMP_NUM_THREADS:2 command: mpirun -np 2 ../src/molds c2h6_indo.in > temp.dat command: diff c2h6_indo.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < Energy of MO: 0 occ -1.528299e+00 -4.158747e+01 < Energy of MO: 1 occ -1.070203e+00 -2.912193e+01 < Energy of MO: 2 occ -8.721976e-01 -2.373389e+01 < Energy of MO: 3 occ -8.632768e-01 -2.349115e+01 < Energy of MO: 4 occ -6.533057e-01 -1.777749e+01 < Energy of MO: 5 occ -5.908946e-01 -1.607919e+01 < Energy of MO: 6 occ -5.806566e-01 -1.580060e+01 < Energy of MO: 7 unocc 2.675549e-01 7.280598e+00 < Energy of MO: 8 unocc 2.801597e-01 7.623595e+00 < Energy of MO: 9 unocc 2.893591e-01 7.873925e+00 < Energy of MO: 10 unocc 2.952464e-01 8.034129e+00 < Energy of MO: 11 unocc 3.764671e-01 1.024427e+01 < Energy of MO: 12 unocc 3.869631e-01 1.052989e+01 < Energy of MO: 13 unocc 4.181759e-01 1.137924e+01 > Energy of MO: 0 occ -4.424440e+00 -1.203961e+02 > Energy of MO: 1 occ -3.920778e+00 -1.066907e+02 > Energy of MO: 2 occ -3.846656e+00 -1.046737e+02 > Energy of MO: 3 occ -3.840282e+00 -1.045002e+02 > Energy of MO: 4 occ -3.398267e+00 -9.247228e+01 > Energy of MO: 5 occ -3.140950e+00 -8.547028e+01 > Energy of MO: 6 occ -3.064952e+00 -8.340227e+01 > Energy of MO: 7 unocc -2.992643e+00 -8.143462e+01 > Energy of MO: 8 unocc -2.969836e+00 -8.081401e+01 > Energy of MO: 9 unocc -2.963290e+00 -8.063588e+01 > Energy of MO: 10 unocc -2.511763e+00 -6.834910e+01 > Energy of MO: 11 unocc -2.154243e+00 -5.862041e+01 > Energy of MO: 12 unocc -2.107326e+00 -5.734372e+01 > Energy of MO: 13 unocc -2.100269e+00 -5.715170e+01 < Electronic energy(SCF): -1.830835e+01 -4.981995e+02 > Electronic energy(SCF): 3.197000e+00 8.699550e+01 < Total Dipole moment(SCF): -1.334408e-02 -2.538569e-02 -8.152615e-03 2.981548e-02 -3.391728e-02 -6.452399e-02 -2.072188e-02 7.578340e-02 > Total Dipole moment(SCF): 7.715245e+00 -1.486828e-01 1.201598e-01 7.717613e+00 1.961020e+01 -3.779140e-01 3.054158e-01 1.961622e+01 < Electronic Dipole moment(SCF): 1.434283e-02 -1.405010e-02 5.991786e-03 2.095289e-02 3.645584e-02 -3.571181e-02 1.522961e-02 5.325695e-02 > Electronic Dipole moment(SCF): 7.742932e+00 -1.373472e-01 1.343042e-01 7.745315e+00 1.968057e+01 -3.491018e-01 3.413673e-01 1.968663e+01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 6.307166e-02 < Mulliken charge(SCF): 0 1 C 4.000000e+00 6.050824e-02 < Mulliken charge(SCF): 0 2 H 1.000000e+00 -1.555144e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 -2.557293e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 -2.304493e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 -2.167330e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 -2.141179e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 -1.632550e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.118040e+00 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.737234e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 --------------------------------------------------- ---------- Test of ZINDO/CIS-singlet --------- ---------- Without Davidson for the CIS --------- --------------------------------------------------- >>> CH4 <<< MPI processes: 1 MKL_NUM_THREADS:1 OMP_NUM_THREADS:1 command: ../src/molds < ch4_zindos_directCIS_singlet.in > temp.dat command: diff ch4_zindos_directCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < < < < ZINDO/S-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.220996e+00 -3.322525e+01 < Energy of MO: 1 occ -6.051437e-01 -1.646693e+01 < Energy of MO: 2 occ -5.917277e-01 -1.610186e+01 < Energy of MO: 3 occ -5.771259e-01 -1.570452e+01 < Energy of MO: 4 unocc 1.618239e-01 4.403489e+00 < Energy of MO: 5 unocc 2.617882e-01 7.123677e+00 < Energy of MO: 6 unocc 2.696025e-01 7.336317e+00 < Energy of MO: 7 unocc 2.760472e-01 7.511686e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -4.234455e+00 -1.152263e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 9.720724e+00 2.645165e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): 3.877069e-03 -8.426091e-03 -8.480709e-02 8.531280e-02 9.854527e-03 -2.141699e-02 -2.155582e-01 2.168435e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 3.877069e-03 -8.425151e-03 -1.788210e-01 1.790613e-01 9.854527e-03 -2.141460e-02 -4.545176e-01 4.551285e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: 3.552714e-15 -9.401387e-07 9.401387e-02 9.401387e-02 9.030099e-15 -2.389595e-06 2.389595e-01 2.389595e-01 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -8.965481e-02 < Mulliken charge(SCF): 0 1 H 1.000000e+00 2.243295e-02 < Mulliken charge(SCF): 0 2 H 1.000000e+00 1.924023e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 2.583597e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 2.214567e-02 < < ********** DONE: ZINDO/S-SCF ********** < < < ********** START: ZINDO/S-CIS ********** < ----------- START: Calculation of the CIS matrix ----------- < ----------- DONE: Calculation of the CIS matrix ----------- < < ====== START: Direct-CIS ===== < < ====== DONE: Direct-CIS ===== < < < | i-th | e[a.u.] | e[eV] | dominant eigenvector coefficients (occ. -> vir.) | < Excitation energies: 1 5.117083e-01 1.392440e+01 9.813788e-01 (3 -> 4) < Excitation energies: 2 5.266076e-01 1.432984e+01 9.698383e-01 (2 -> 4) < Excitation energies: 3 5.406133e-01 1.471095e+01 9.567506e-01 (1 -> 4) < Excitation energies: 4 5.777354e-01 1.572111e+01 8.398806e-01 (3 -> 6) < Excitation energies: 5 5.868135e-01 1.596813e+01 -7.664003e-01 (3 -> 7) < Excitation energies: 6 5.894725e-01 1.604049e+01 5.606393e-01 (2 -> 5) < Excitation energies: 7 5.987119e-01 1.629191e+01 8.432730e-01 (2 -> 7) < Excitation energies: 8 6.076234e-01 1.653441e+01 6.339337e-01 (1 -> 6) < Excitation energies: 9 6.292393e-01 1.712261e+01 4.865298e-01 (2 -> 5) < Excitation energies: 10 6.372178e-01 1.733972e+01 7.304283e-01 (1 -> 5) < Excitation energies: 11 6.460963e-01 1.758132e+01 5.262973e-01 (1 -> 6) < Excitation energies: 12 7.606856e-01 2.069947e+01 6.428757e-01 (1 -> 7) < Excitation energies: 13 1.191449e+00 3.242124e+01 9.788146e-01 (0 -> 4) < Excitation energies: 14 1.263798e+00 3.438997e+01 9.975845e-01 (0 -> 5) < Excitation energies: 15 1.271635e+00 3.460323e+01 9.977301e-01 (0 -> 6) < Excitation energies: 16 1.278338e+00 3.478564e+01 9.975291e-01 (0 -> 7) < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total dipole moment: 0 3.877069e-03 -8.426091e-03 -8.480709e-02 8.531280e-02 9.854527e-03 -2.141699e-02 -2.155582e-01 2.168435e-01 < Total dipole moment: 1 -3.610135e-01 1.220102e-01 -5.678411e-01 6.838572e-01 -9.176049e-01 3.101190e-01 -1.443308e+00 1.738192e+00 < Total dipole moment: 2 7.518703e-01 -2.205313e-01 -7.964606e-02 7.875827e-01 1.911064e+00 -5.605347e-01 -2.024401e-01 2.001836e+00 < Total dipole moment: 3 -3.681255e-01 6.375348e-02 3.048316e-01 4.821859e-01 -9.356819e-01 1.620452e-01 7.748049e-01 1.225594e+00 < Total dipole moment: 4 -1.289029e-01 5.217222e-02 -4.014627e-01 4.248649e-01 -3.276387e-01 1.326086e-01 -1.020417e+00 1.079899e+00 < Total dipole moment: 5 -1.899348e-01 6.301422e-02 -3.060854e-01 3.656970e-01 -4.827661e-01 1.601662e-01 -7.779916e-01 9.295091e-01 < Total dipole moment: 6 1.008831e-01 -3.150144e-02 -1.398147e-01 1.752652e-01 2.564194e-01 -8.006868e-02 -3.553736e-01 4.454799e-01 < Total dipole moment: 7 4.726012e-01 -1.407763e-01 3.569256e-03 4.931355e-01 1.201233e+00 -3.578178e-01 9.072146e-03 1.253426e+00 < Total dipole moment: 8 -2.503827e-01 4.874123e-02 1.408728e-01 2.913973e-01 -6.364096e-01 1.238879e-01 3.580630e-01 7.406581e-01 < Total dipole moment: 9 1.894470e-01 -5.439032e-02 -1.518334e-01 2.488008e-01 4.815263e-01 -1.382464e-01 -3.859221e-01 6.323887e-01 < Total dipole moment: 10 -2.400912e-01 4.888502e-02 7.671572e-02 2.567466e-01 -6.102511e-01 1.242533e-01 1.949920e-01 6.525850e-01 < Total dipole moment: 11 8.416711e-02 -4.253975e-02 1.311374e-01 1.615263e-01 2.139315e-01 -1.081253e-01 3.333181e-01 4.105590e-01 < Total dipole moment: 12 -8.195289e-03 -8.561228e-03 -1.067570e-02 1.595080e-02 -2.083035e-02 -2.176047e-02 -2.713493e-02 4.054290e-02 < Total dipole moment: 13 8.427003e-03 -2.094197e-02 -1.903531e-01 1.916869e-01 2.141931e-02 -5.322918e-02 -4.838294e-01 4.872197e-01 < Total dipole moment: 14 6.606099e-02 -4.127477e-02 -8.974662e-02 1.188365e-01 1.679103e-01 -1.049100e-01 -2.281132e-01 3.020523e-01 < Total dipole moment: 15 -1.145936e-01 1.890887e-02 -1.778541e-01 2.124178e-01 -2.912678e-01 4.806156e-02 -4.520602e-01 5.399123e-01 < Total dipole moment: 16 6.532414e-02 -2.549000e-02 -2.379556e-01 2.480723e-01 1.660374e-01 -6.478914e-02 -6.048230e-01 6.305370e-01 < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic dipole moment: 0 3.877069e-03 -8.425151e-03 -1.788210e-01 1.790613e-01 9.854527e-03 -2.141460e-02 -4.545176e-01 4.551285e-01 < Electronic dipole moment: 1 -3.610135e-01 1.220111e-01 -6.618550e-01 7.637208e-01 -9.176049e-01 3.101214e-01 -1.682268e+00 1.941185e+00 < Electronic dipole moment: 2 7.518703e-01 -2.205303e-01 -1.736599e-01 8.025586e-01 1.911064e+00 -5.605323e-01 -4.413996e-01 2.039901e+00 < Electronic dipole moment: 3 -3.681255e-01 6.375442e-02 2.108178e-01 4.289815e-01 -9.356819e-01 1.620476e-01 5.358454e-01 1.090362e+00 < Electronic dipole moment: 4 -1.289029e-01 5.217316e-02 -4.954766e-01 5.146213e-01 -3.276387e-01 1.326110e-01 -1.259376e+00 1.308037e+00 < Electronic dipole moment: 5 -1.899348e-01 6.301516e-02 -4.000993e-01 4.473539e-01 -4.827661e-01 1.601686e-01 -1.016951e+00 1.137060e+00 < Electronic dipole moment: 6 1.008831e-01 -3.150050e-02 -2.338286e-01 2.566038e-01 2.564194e-01 -8.006629e-02 -5.943331e-01 6.522219e-01 < Electronic dipole moment: 7 4.726012e-01 -1.407754e-01 -9.044462e-02 5.013480e-01 1.201233e+00 -3.578154e-01 -2.298873e-01 1.274300e+00 < Electronic dipole moment: 8 -2.503827e-01 4.874217e-02 4.685891e-02 2.593513e-01 -6.364096e-01 1.238903e-01 1.191035e-01 6.592053e-01 < Electronic dipole moment: 9 1.894470e-01 -5.438938e-02 -2.458473e-01 3.151020e-01 4.815263e-01 -1.382440e-01 -6.248816e-01 8.009095e-01 < Electronic dipole moment: 10 -2.400912e-01 4.888596e-02 -1.729815e-02 2.456275e-01 -6.102511e-01 1.242557e-01 -4.396752e-02 6.243229e-01 < Electronic dipole moment: 11 8.416711e-02 -4.253881e-02 3.712352e-02 1.013499e-01 2.139315e-01 -1.081229e-01 9.435859e-02 2.576059e-01 < Electronic dipole moment: 12 -8.195289e-03 -8.560287e-03 -1.046896e-01 1.053582e-01 -2.083035e-02 -2.175808e-02 -2.660944e-01 2.677939e-01 < Electronic dipole moment: 13 8.427003e-03 -2.094103e-02 -2.843670e-01 2.852615e-01 2.141931e-02 -5.322679e-02 -7.227889e-01 7.250625e-01 < Electronic dipole moment: 14 6.606099e-02 -4.127383e-02 -1.837605e-01 1.995883e-01 1.679103e-01 -1.049076e-01 -4.670727e-01 5.073030e-01 < Electronic dipole moment: 15 -1.145936e-01 1.890981e-02 -2.718680e-01 2.956374e-01 -2.912678e-01 4.806395e-02 -6.910197e-01 7.514355e-01 < Electronic dipole moment: 16 6.532414e-02 -2.548906e-02 -3.319695e-01 3.392944e-01 1.660374e-01 -6.478675e-02 -8.437824e-01 8.624005e-01 < < | from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Transition dipole moment: 0 -> 1 -1.167033e-01 3.750904e-01 3.501770e-01 5.262474e-01 -2.966302e-01 9.533849e-01 8.900612e-01 1.337588e+00 < Transition dipole moment: 0 -> 2 5.277442e-01 1.178533e-01 -3.904887e-02 5.421514e-01 1.341392e+00 2.995534e-01 -9.925235e-02 1.378012e+00 < Transition dipole moment: 0 -> 3 4.178107e-02 -3.778504e-01 4.029615e-01 5.539806e-01 1.061969e-01 -9.604002e-01 1.024226e+00 1.408079e+00 < Transition dipole moment: 0 -> 4 -1.003970e-02 -1.724657e-02 -4.710944e-02 5.116189e-02 -2.551838e-02 -4.383642e-02 -1.197403e-01 1.300406e-01 < Transition dipole moment: 0 -> 5 3.742859e-02 1.099056e-01 -1.046961e-02 1.165751e-01 9.513402e-02 2.793522e-01 -2.661109e-02 2.963043e-01 < Transition dipole moment: 0 -> 6 6.136214e-02 -1.294662e-01 2.836199e-02 1.460521e-01 1.559670e-01 -3.290702e-01 7.208901e-02 3.712274e-01 < Transition dipole moment: 0 -> 7 7.600471e-02 4.139028e-03 1.235280e-03 7.612735e-02 1.931847e-01 1.052036e-02 3.139768e-03 1.934965e-01 < Transition dipole moment: 0 -> 8 1.705688e-01 -5.742563e-02 2.133825e-01 2.791478e-01 4.335427e-01 -1.459614e-01 5.423642e-01 7.095231e-01 < Transition dipole moment: 0 -> 9 -7.387978e-01 -1.310991e-01 -7.876505e-01 1.087843e+00 -1.877837e+00 -3.332207e-01 -2.002008e+00 2.765022e+00 < Transition dipole moment: 0 -> 10 1.435277e-01 -1.064594e+00 1.082359e-01 1.079664e+00 3.648111e-01 -2.705928e+00 2.751084e-01 2.744234e+00 < Transition dipole moment: 0 -> 11 7.624261e-01 8.610994e-02 -7.258567e-01 1.056209e+00 1.937894e+00 2.188697e-01 -1.844944e+00 2.684615e+00 < Transition dipole moment: 0 -> 12 -7.743656e-03 -1.015222e-03 1.547734e-02 1.733618e-02 -1.968241e-02 -2.580438e-03 3.933949e-02 4.406417e-02 < Transition dipole moment: 0 -> 13 -7.064896e-04 -3.220174e-04 2.242813e-02 2.244156e-02 -1.795718e-03 -8.184868e-04 5.700662e-02 5.704077e-02 < Transition dipole moment: 0 -> 14 1.854131e-02 -6.427520e-02 -5.502907e-02 8.662148e-02 4.712732e-02 -1.633713e-01 -1.398700e-01 2.201699e-01 < Transition dipole moment: 0 -> 15 -9.802059e-02 -3.841298e-02 -9.606673e-03 1.057160e-01 -2.491435e-01 -9.763609e-02 -2.441773e-02 2.687034e-01 < Transition dipole moment: 0 -> 16 -3.520592e-02 7.388933e-02 -9.573569e-02 1.259540e-01 -8.948453e-02 1.878080e-01 -2.433359e-01 3.201432e-01 < < < ********** DONE: ZINDO/S-CIS ********** < < > Error in zindo::ZindoS::DoSCF: SCF did not met convergence criterion. maxIterationsSCF=50 > > key value pairs: > backtrace: > ../src/molds(+0x2a18f) [0x562aa63d418f] > ../src/molds(+0x2a302) [0x562aa63d4302] > ../src/molds(+0x1edc5) [0x562aa63c8dc5] > ../src/molds(+0xf2e3f) [0x562aa649ce3f] > ../src/molds(+0xf3628) [0x562aa649d628] > ../src/molds(+0x29292) [0x562aa63d3292] > /lib/x86_64-linux-gnu/libc.so.6(__libc_start_main+0xea) [0x7f7610c7ed0a] > ../src/molds(+0x2939a) [0x562aa63d339a] < >>>>> The MolDS finished normally! <<<<< > >>>>> The MolDS finished abnormally.............. <<<<< MPI processes: 1 MKL_NUM_THREADS:2 OMP_NUM_THREADS:2 command: ../src/molds < ch4_zindos_directCIS_singlet.in > temp.dat command: diff ch4_zindos_directCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < < < < ZINDO/S-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.220996e+00 -3.322525e+01 < Energy of MO: 1 occ -6.051437e-01 -1.646693e+01 < Energy of MO: 2 occ -5.917277e-01 -1.610186e+01 < Energy of MO: 3 occ -5.771259e-01 -1.570452e+01 < Energy of MO: 4 unocc 1.618239e-01 4.403489e+00 < Energy of MO: 5 unocc 2.617882e-01 7.123677e+00 < Energy of MO: 6 unocc 2.696025e-01 7.336317e+00 < Energy of MO: 7 unocc 2.760472e-01 7.511686e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -4.234455e+00 -1.152263e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 9.720724e+00 2.645165e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): 3.877069e-03 -8.426091e-03 -8.480709e-02 8.531280e-02 9.854527e-03 -2.141699e-02 -2.155582e-01 2.168435e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 3.877069e-03 -8.425151e-03 -1.788210e-01 1.790613e-01 9.854527e-03 -2.141460e-02 -4.545176e-01 4.551285e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: 3.552714e-15 -9.401387e-07 9.401387e-02 9.401387e-02 9.030099e-15 -2.389595e-06 2.389595e-01 2.389595e-01 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -8.965481e-02 < Mulliken charge(SCF): 0 1 H 1.000000e+00 2.243295e-02 < Mulliken charge(SCF): 0 2 H 1.000000e+00 1.924023e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 2.583597e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 2.214567e-02 < < ********** DONE: ZINDO/S-SCF ********** < < < ********** START: ZINDO/S-CIS ********** < ----------- START: Calculation of the CIS matrix ----------- < ----------- DONE: Calculation of the CIS matrix ----------- < < ====== START: Direct-CIS ===== < < ====== DONE: Direct-CIS ===== < < < | i-th | e[a.u.] | e[eV] | dominant eigenvector coefficients (occ. -> vir.) | < Excitation energies: 1 5.117083e-01 1.392440e+01 9.813788e-01 (3 -> 4) < Excitation energies: 2 5.266076e-01 1.432984e+01 9.698383e-01 (2 -> 4) < Excitation energies: 3 5.406133e-01 1.471095e+01 9.567506e-01 (1 -> 4) < Excitation energies: 4 5.777354e-01 1.572111e+01 8.398806e-01 (3 -> 6) < Excitation energies: 5 5.868135e-01 1.596813e+01 -7.664003e-01 (3 -> 7) < Excitation energies: 6 5.894725e-01 1.604049e+01 5.606393e-01 (2 -> 5) < Excitation energies: 7 5.987119e-01 1.629191e+01 8.432730e-01 (2 -> 7) < Excitation energies: 8 6.076234e-01 1.653441e+01 6.339337e-01 (1 -> 6) < Excitation energies: 9 6.292393e-01 1.712261e+01 4.865298e-01 (2 -> 5) < Excitation energies: 10 6.372178e-01 1.733972e+01 7.304283e-01 (1 -> 5) < Excitation energies: 11 6.460963e-01 1.758132e+01 5.262973e-01 (1 -> 6) < Excitation energies: 12 7.606856e-01 2.069947e+01 6.428757e-01 (1 -> 7) < Excitation energies: 13 1.191449e+00 3.242124e+01 9.788146e-01 (0 -> 4) < Excitation energies: 14 1.263798e+00 3.438997e+01 9.975845e-01 (0 -> 5) < Excitation energies: 15 1.271635e+00 3.460323e+01 9.977301e-01 (0 -> 6) < Excitation energies: 16 1.278338e+00 3.478564e+01 9.975291e-01 (0 -> 7) < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total dipole moment: 0 3.877069e-03 -8.426091e-03 -8.480709e-02 8.531280e-02 9.854527e-03 -2.141699e-02 -2.155582e-01 2.168435e-01 < Total dipole moment: 1 -3.610135e-01 1.220102e-01 -5.678411e-01 6.838572e-01 -9.176049e-01 3.101190e-01 -1.443308e+00 1.738192e+00 < Total dipole moment: 2 7.518703e-01 -2.205313e-01 -7.964606e-02 7.875827e-01 1.911064e+00 -5.605347e-01 -2.024401e-01 2.001836e+00 < Total dipole moment: 3 -3.681255e-01 6.375348e-02 3.048316e-01 4.821859e-01 -9.356819e-01 1.620452e-01 7.748049e-01 1.225594e+00 < Total dipole moment: 4 -1.289029e-01 5.217222e-02 -4.014627e-01 4.248649e-01 -3.276387e-01 1.326086e-01 -1.020417e+00 1.079899e+00 < Total dipole moment: 5 -1.899348e-01 6.301422e-02 -3.060854e-01 3.656970e-01 -4.827661e-01 1.601662e-01 -7.779916e-01 9.295091e-01 < Total dipole moment: 6 1.008831e-01 -3.150144e-02 -1.398147e-01 1.752652e-01 2.564194e-01 -8.006868e-02 -3.553736e-01 4.454799e-01 < Total dipole moment: 7 4.726012e-01 -1.407763e-01 3.569256e-03 4.931355e-01 1.201233e+00 -3.578178e-01 9.072146e-03 1.253426e+00 < Total dipole moment: 8 -2.503827e-01 4.874123e-02 1.408728e-01 2.913973e-01 -6.364096e-01 1.238879e-01 3.580630e-01 7.406581e-01 < Total dipole moment: 9 1.894470e-01 -5.439032e-02 -1.518334e-01 2.488008e-01 4.815263e-01 -1.382464e-01 -3.859221e-01 6.323887e-01 < Total dipole moment: 10 -2.400912e-01 4.888502e-02 7.671572e-02 2.567466e-01 -6.102511e-01 1.242533e-01 1.949920e-01 6.525850e-01 < Total dipole moment: 11 8.416711e-02 -4.253975e-02 1.311374e-01 1.615263e-01 2.139315e-01 -1.081253e-01 3.333181e-01 4.105590e-01 < Total dipole moment: 12 -8.195289e-03 -8.561228e-03 -1.067570e-02 1.595080e-02 -2.083035e-02 -2.176047e-02 -2.713493e-02 4.054290e-02 < Total dipole moment: 13 8.427003e-03 -2.094197e-02 -1.903531e-01 1.916869e-01 2.141931e-02 -5.322918e-02 -4.838294e-01 4.872197e-01 < Total dipole moment: 14 6.606099e-02 -4.127477e-02 -8.974662e-02 1.188365e-01 1.679103e-01 -1.049100e-01 -2.281132e-01 3.020523e-01 < Total dipole moment: 15 -1.145936e-01 1.890887e-02 -1.778541e-01 2.124178e-01 -2.912678e-01 4.806156e-02 -4.520602e-01 5.399123e-01 < Total dipole moment: 16 6.532414e-02 -2.549000e-02 -2.379556e-01 2.480723e-01 1.660374e-01 -6.478914e-02 -6.048230e-01 6.305370e-01 < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic dipole moment: 0 3.877069e-03 -8.425151e-03 -1.788210e-01 1.790613e-01 9.854527e-03 -2.141460e-02 -4.545176e-01 4.551285e-01 < Electronic dipole moment: 1 -3.610135e-01 1.220111e-01 -6.618550e-01 7.637208e-01 -9.176049e-01 3.101214e-01 -1.682268e+00 1.941185e+00 < Electronic dipole moment: 2 7.518703e-01 -2.205303e-01 -1.736599e-01 8.025586e-01 1.911064e+00 -5.605323e-01 -4.413996e-01 2.039901e+00 < Electronic dipole moment: 3 -3.681255e-01 6.375442e-02 2.108178e-01 4.289815e-01 -9.356819e-01 1.620476e-01 5.358454e-01 1.090362e+00 < Electronic dipole moment: 4 -1.289029e-01 5.217316e-02 -4.954766e-01 5.146213e-01 -3.276387e-01 1.326110e-01 -1.259376e+00 1.308037e+00 < Electronic dipole moment: 5 -1.899348e-01 6.301516e-02 -4.000993e-01 4.473539e-01 -4.827661e-01 1.601686e-01 -1.016951e+00 1.137060e+00 < Electronic dipole moment: 6 1.008831e-01 -3.150050e-02 -2.338286e-01 2.566038e-01 2.564194e-01 -8.006629e-02 -5.943331e-01 6.522219e-01 < Electronic dipole moment: 7 4.726012e-01 -1.407754e-01 -9.044462e-02 5.013480e-01 1.201233e+00 -3.578154e-01 -2.298873e-01 1.274300e+00 < Electronic dipole moment: 8 -2.503827e-01 4.874217e-02 4.685891e-02 2.593513e-01 -6.364096e-01 1.238903e-01 1.191035e-01 6.592053e-01 < Electronic dipole moment: 9 1.894470e-01 -5.438938e-02 -2.458473e-01 3.151020e-01 4.815263e-01 -1.382440e-01 -6.248816e-01 8.009095e-01 < Electronic dipole moment: 10 -2.400912e-01 4.888596e-02 -1.729815e-02 2.456275e-01 -6.102511e-01 1.242557e-01 -4.396752e-02 6.243229e-01 < Electronic dipole moment: 11 8.416711e-02 -4.253881e-02 3.712352e-02 1.013499e-01 2.139315e-01 -1.081229e-01 9.435859e-02 2.576059e-01 < Electronic dipole moment: 12 -8.195289e-03 -8.560287e-03 -1.046896e-01 1.053582e-01 -2.083035e-02 -2.175808e-02 -2.660944e-01 2.677939e-01 < Electronic dipole moment: 13 8.427003e-03 -2.094103e-02 -2.843670e-01 2.852615e-01 2.141931e-02 -5.322679e-02 -7.227889e-01 7.250625e-01 < Electronic dipole moment: 14 6.606099e-02 -4.127383e-02 -1.837605e-01 1.995883e-01 1.679103e-01 -1.049076e-01 -4.670727e-01 5.073030e-01 < Electronic dipole moment: 15 -1.145936e-01 1.890981e-02 -2.718680e-01 2.956374e-01 -2.912678e-01 4.806395e-02 -6.910197e-01 7.514355e-01 < Electronic dipole moment: 16 6.532414e-02 -2.548906e-02 -3.319695e-01 3.392944e-01 1.660374e-01 -6.478675e-02 -8.437824e-01 8.624005e-01 < < | from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Transition dipole moment: 0 -> 1 -1.167033e-01 3.750904e-01 3.501770e-01 5.262474e-01 -2.966302e-01 9.533849e-01 8.900612e-01 1.337588e+00 < Transition dipole moment: 0 -> 2 5.277442e-01 1.178533e-01 -3.904887e-02 5.421514e-01 1.341392e+00 2.995534e-01 -9.925235e-02 1.378012e+00 < Transition dipole moment: 0 -> 3 4.178107e-02 -3.778504e-01 4.029615e-01 5.539806e-01 1.061969e-01 -9.604002e-01 1.024226e+00 1.408079e+00 < Transition dipole moment: 0 -> 4 -1.003970e-02 -1.724657e-02 -4.710944e-02 5.116189e-02 -2.551838e-02 -4.383642e-02 -1.197403e-01 1.300406e-01 < Transition dipole moment: 0 -> 5 3.742859e-02 1.099056e-01 -1.046961e-02 1.165751e-01 9.513402e-02 2.793522e-01 -2.661109e-02 2.963043e-01 < Transition dipole moment: 0 -> 6 6.136214e-02 -1.294662e-01 2.836199e-02 1.460521e-01 1.559670e-01 -3.290702e-01 7.208901e-02 3.712274e-01 < Transition dipole moment: 0 -> 7 7.600471e-02 4.139028e-03 1.235280e-03 7.612735e-02 1.931847e-01 1.052036e-02 3.139768e-03 1.934965e-01 < Transition dipole moment: 0 -> 8 1.705688e-01 -5.742563e-02 2.133825e-01 2.791478e-01 4.335427e-01 -1.459614e-01 5.423642e-01 7.095231e-01 < Transition dipole moment: 0 -> 9 -7.387978e-01 -1.310991e-01 -7.876505e-01 1.087843e+00 -1.877837e+00 -3.332207e-01 -2.002008e+00 2.765022e+00 < Transition dipole moment: 0 -> 10 1.435277e-01 -1.064594e+00 1.082359e-01 1.079664e+00 3.648111e-01 -2.705928e+00 2.751084e-01 2.744234e+00 < Transition dipole moment: 0 -> 11 7.624261e-01 8.610994e-02 -7.258567e-01 1.056209e+00 1.937894e+00 2.188697e-01 -1.844944e+00 2.684615e+00 < Transition dipole moment: 0 -> 12 -7.743656e-03 -1.015222e-03 1.547734e-02 1.733618e-02 -1.968241e-02 -2.580438e-03 3.933949e-02 4.406417e-02 < Transition dipole moment: 0 -> 13 -7.064896e-04 -3.220174e-04 2.242813e-02 2.244156e-02 -1.795718e-03 -8.184868e-04 5.700662e-02 5.704077e-02 < Transition dipole moment: 0 -> 14 1.854131e-02 -6.427520e-02 -5.502907e-02 8.662148e-02 4.712732e-02 -1.633713e-01 -1.398700e-01 2.201699e-01 < Transition dipole moment: 0 -> 15 -9.802059e-02 -3.841298e-02 -9.606673e-03 1.057160e-01 -2.491435e-01 -9.763609e-02 -2.441773e-02 2.687034e-01 < Transition dipole moment: 0 -> 16 -3.520592e-02 7.388933e-02 -9.573569e-02 1.259540e-01 -8.948453e-02 1.878080e-01 -2.433359e-01 3.201432e-01 < < < ********** DONE: ZINDO/S-CIS ********** < < > Error in zindo::ZindoS::DoSCF: SCF did not met convergence criterion. maxIterationsSCF=50 > > key value pairs: > backtrace: > ../src/molds(+0x2a18f) [0x555dff60318f] > ../src/molds(+0x2a302) [0x555dff603302] > ../src/molds(+0x1edc5) [0x555dff5f7dc5] > ../src/molds(+0xf2e3f) [0x555dff6cbe3f] > ../src/molds(+0xf3628) [0x555dff6cc628] > ../src/molds(+0x29292) [0x555dff602292] > /lib/x86_64-linux-gnu/libc.so.6(__libc_start_main+0xea) [0x7fe71037ed0a] > ../src/molds(+0x2939a) [0x555dff60239a] < >>>>> The MolDS finished normally! <<<<< > >>>>> The MolDS finished abnormally.............. <<<<< MPI processes: 2 MKL_NUM_THREADS:4 OMP_NUM_THREADS:2 command: mpirun -np 2 ../src/molds ch4_zindos_directCIS_singlet.in > temp.dat command: diff ch4_zindos_directCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < < < < ZINDO/S-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.220996e+00 -3.322525e+01 < Energy of MO: 1 occ -6.051437e-01 -1.646693e+01 < Energy of MO: 2 occ -5.917277e-01 -1.610186e+01 < Energy of MO: 3 occ -5.771259e-01 -1.570452e+01 < Energy of MO: 4 unocc 1.618239e-01 4.403489e+00 < Energy of MO: 5 unocc 2.617882e-01 7.123677e+00 < Energy of MO: 6 unocc 2.696025e-01 7.336317e+00 < Energy of MO: 7 unocc 2.760472e-01 7.511686e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -4.234455e+00 -1.152263e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 9.720724e+00 2.645165e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): 3.877069e-03 -8.426091e-03 -8.480709e-02 8.531280e-02 9.854527e-03 -2.141699e-02 -2.155582e-01 2.168435e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 3.877069e-03 -8.425151e-03 -1.788210e-01 1.790613e-01 9.854527e-03 -2.141460e-02 -4.545176e-01 4.551285e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: 3.552714e-15 -9.401387e-07 9.401387e-02 9.401387e-02 9.030099e-15 -2.389595e-06 2.389595e-01 2.389595e-01 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -8.965481e-02 < Mulliken charge(SCF): 0 1 H 1.000000e+00 2.243295e-02 < Mulliken charge(SCF): 0 2 H 1.000000e+00 1.924023e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 2.583597e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 2.214567e-02 < < ********** DONE: ZINDO/S-SCF ********** < < < ********** START: ZINDO/S-CIS ********** < ----------- START: Calculation of the CIS matrix ----------- < ----------- DONE: Calculation of the CIS matrix ----------- < < ====== START: Direct-CIS ===== < < ====== DONE: Direct-CIS ===== < < < | i-th | e[a.u.] | e[eV] | dominant eigenvector coefficients (occ. -> vir.) | < Excitation energies: 1 5.117083e-01 1.392440e+01 9.813788e-01 (3 -> 4) < Excitation energies: 2 5.266076e-01 1.432984e+01 9.698383e-01 (2 -> 4) < Excitation energies: 3 5.406133e-01 1.471095e+01 9.567506e-01 (1 -> 4) < Excitation energies: 4 5.777354e-01 1.572111e+01 8.398806e-01 (3 -> 6) < Excitation energies: 5 5.868135e-01 1.596813e+01 -7.664003e-01 (3 -> 7) < Excitation energies: 6 5.894725e-01 1.604049e+01 5.606393e-01 (2 -> 5) < Excitation energies: 7 5.987119e-01 1.629191e+01 8.432730e-01 (2 -> 7) < Excitation energies: 8 6.076234e-01 1.653441e+01 6.339337e-01 (1 -> 6) < Excitation energies: 9 6.292393e-01 1.712261e+01 4.865298e-01 (2 -> 5) < Excitation energies: 10 6.372178e-01 1.733972e+01 7.304283e-01 (1 -> 5) < Excitation energies: 11 6.460963e-01 1.758132e+01 5.262973e-01 (1 -> 6) < Excitation energies: 12 7.606856e-01 2.069947e+01 6.428757e-01 (1 -> 7) < Excitation energies: 13 1.191449e+00 3.242124e+01 9.788146e-01 (0 -> 4) < Excitation energies: 14 1.263798e+00 3.438997e+01 9.975845e-01 (0 -> 5) < Excitation energies: 15 1.271635e+00 3.460323e+01 9.977301e-01 (0 -> 6) < Excitation energies: 16 1.278338e+00 3.478564e+01 9.975291e-01 (0 -> 7) < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total dipole moment: 0 3.877069e-03 -8.426091e-03 -8.480709e-02 8.531280e-02 9.854527e-03 -2.141699e-02 -2.155582e-01 2.168435e-01 < Total dipole moment: 1 -3.610135e-01 1.220102e-01 -5.678411e-01 6.838572e-01 -9.176049e-01 3.101190e-01 -1.443308e+00 1.738192e+00 < Total dipole moment: 2 7.518703e-01 -2.205313e-01 -7.964606e-02 7.875827e-01 1.911064e+00 -5.605347e-01 -2.024401e-01 2.001836e+00 < Total dipole moment: 3 -3.681255e-01 6.375348e-02 3.048316e-01 4.821859e-01 -9.356819e-01 1.620452e-01 7.748049e-01 1.225594e+00 < Total dipole moment: 4 -1.289029e-01 5.217222e-02 -4.014627e-01 4.248649e-01 -3.276387e-01 1.326086e-01 -1.020417e+00 1.079899e+00 < Total dipole moment: 5 -1.899348e-01 6.301422e-02 -3.060854e-01 3.656970e-01 -4.827661e-01 1.601662e-01 -7.779916e-01 9.295091e-01 < Total dipole moment: 6 1.008831e-01 -3.150144e-02 -1.398147e-01 1.752652e-01 2.564194e-01 -8.006868e-02 -3.553736e-01 4.454799e-01 < Total dipole moment: 7 4.726012e-01 -1.407763e-01 3.569256e-03 4.931355e-01 1.201233e+00 -3.578178e-01 9.072146e-03 1.253426e+00 < Total dipole moment: 8 -2.503827e-01 4.874123e-02 1.408728e-01 2.913973e-01 -6.364096e-01 1.238879e-01 3.580630e-01 7.406581e-01 < Total dipole moment: 9 1.894470e-01 -5.439032e-02 -1.518334e-01 2.488008e-01 4.815263e-01 -1.382464e-01 -3.859221e-01 6.323887e-01 < Total dipole moment: 10 -2.400912e-01 4.888502e-02 7.671572e-02 2.567466e-01 -6.102511e-01 1.242533e-01 1.949920e-01 6.525850e-01 < Total dipole moment: 11 8.416711e-02 -4.253975e-02 1.311374e-01 1.615263e-01 2.139315e-01 -1.081253e-01 3.333181e-01 4.105590e-01 < Total dipole moment: 12 -8.195289e-03 -8.561228e-03 -1.067570e-02 1.595080e-02 -2.083035e-02 -2.176047e-02 -2.713493e-02 4.054290e-02 < Total dipole moment: 13 8.427003e-03 -2.094197e-02 -1.903531e-01 1.916869e-01 2.141931e-02 -5.322918e-02 -4.838294e-01 4.872197e-01 < Total dipole moment: 14 6.606099e-02 -4.127477e-02 -8.974662e-02 1.188365e-01 1.679103e-01 -1.049100e-01 -2.281132e-01 3.020523e-01 < Total dipole moment: 15 -1.145936e-01 1.890887e-02 -1.778541e-01 2.124178e-01 -2.912678e-01 4.806156e-02 -4.520602e-01 5.399123e-01 < Total dipole moment: 16 6.532414e-02 -2.549000e-02 -2.379556e-01 2.480723e-01 1.660374e-01 -6.478914e-02 -6.048230e-01 6.305370e-01 < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic dipole moment: 0 3.877069e-03 -8.425151e-03 -1.788210e-01 1.790613e-01 9.854527e-03 -2.141460e-02 -4.545176e-01 4.551285e-01 < Electronic dipole moment: 1 -3.610135e-01 1.220111e-01 -6.618550e-01 7.637208e-01 -9.176049e-01 3.101214e-01 -1.682268e+00 1.941185e+00 < Electronic dipole moment: 2 7.518703e-01 -2.205303e-01 -1.736599e-01 8.025586e-01 1.911064e+00 -5.605323e-01 -4.413996e-01 2.039901e+00 < Electronic dipole moment: 3 -3.681255e-01 6.375442e-02 2.108178e-01 4.289815e-01 -9.356819e-01 1.620476e-01 5.358454e-01 1.090362e+00 < Electronic dipole moment: 4 -1.289029e-01 5.217316e-02 -4.954766e-01 5.146213e-01 -3.276387e-01 1.326110e-01 -1.259376e+00 1.308037e+00 < Electronic dipole moment: 5 -1.899348e-01 6.301516e-02 -4.000993e-01 4.473539e-01 -4.827661e-01 1.601686e-01 -1.016951e+00 1.137060e+00 < Electronic dipole moment: 6 1.008831e-01 -3.150050e-02 -2.338286e-01 2.566038e-01 2.564194e-01 -8.006629e-02 -5.943331e-01 6.522219e-01 < Electronic dipole moment: 7 4.726012e-01 -1.407754e-01 -9.044462e-02 5.013480e-01 1.201233e+00 -3.578154e-01 -2.298873e-01 1.274300e+00 < Electronic dipole moment: 8 -2.503827e-01 4.874217e-02 4.685891e-02 2.593513e-01 -6.364096e-01 1.238903e-01 1.191035e-01 6.592053e-01 < Electronic dipole moment: 9 1.894470e-01 -5.438938e-02 -2.458473e-01 3.151020e-01 4.815263e-01 -1.382440e-01 -6.248816e-01 8.009095e-01 < Electronic dipole moment: 10 -2.400912e-01 4.888596e-02 -1.729815e-02 2.456275e-01 -6.102511e-01 1.242557e-01 -4.396752e-02 6.243229e-01 < Electronic dipole moment: 11 8.416711e-02 -4.253881e-02 3.712352e-02 1.013499e-01 2.139315e-01 -1.081229e-01 9.435859e-02 2.576059e-01 < Electronic dipole moment: 12 -8.195289e-03 -8.560287e-03 -1.046896e-01 1.053582e-01 -2.083035e-02 -2.175808e-02 -2.660944e-01 2.677939e-01 < Electronic dipole moment: 13 8.427003e-03 -2.094103e-02 -2.843670e-01 2.852615e-01 2.141931e-02 -5.322679e-02 -7.227889e-01 7.250625e-01 < Electronic dipole moment: 14 6.606099e-02 -4.127383e-02 -1.837605e-01 1.995883e-01 1.679103e-01 -1.049076e-01 -4.670727e-01 5.073030e-01 < Electronic dipole moment: 15 -1.145936e-01 1.890981e-02 -2.718680e-01 2.956374e-01 -2.912678e-01 4.806395e-02 -6.910197e-01 7.514355e-01 < Electronic dipole moment: 16 6.532414e-02 -2.548906e-02 -3.319695e-01 3.392944e-01 1.660374e-01 -6.478675e-02 -8.437824e-01 8.624005e-01 < < | from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Transition dipole moment: 0 -> 1 -1.167033e-01 3.750904e-01 3.501770e-01 5.262474e-01 -2.966302e-01 9.533849e-01 8.900612e-01 1.337588e+00 < Transition dipole moment: 0 -> 2 5.277442e-01 1.178533e-01 -3.904887e-02 5.421514e-01 1.341392e+00 2.995534e-01 -9.925235e-02 1.378012e+00 < Transition dipole moment: 0 -> 3 4.178107e-02 -3.778504e-01 4.029615e-01 5.539806e-01 1.061969e-01 -9.604002e-01 1.024226e+00 1.408079e+00 < Transition dipole moment: 0 -> 4 -1.003970e-02 -1.724657e-02 -4.710944e-02 5.116189e-02 -2.551838e-02 -4.383642e-02 -1.197403e-01 1.300406e-01 < Transition dipole moment: 0 -> 5 3.742859e-02 1.099056e-01 -1.046961e-02 1.165751e-01 9.513402e-02 2.793522e-01 -2.661109e-02 2.963043e-01 < Transition dipole moment: 0 -> 6 6.136214e-02 -1.294662e-01 2.836199e-02 1.460521e-01 1.559670e-01 -3.290702e-01 7.208901e-02 3.712274e-01 < Transition dipole moment: 0 -> 7 7.600471e-02 4.139028e-03 1.235280e-03 7.612735e-02 1.931847e-01 1.052036e-02 3.139768e-03 1.934965e-01 < Transition dipole moment: 0 -> 8 1.705688e-01 -5.742563e-02 2.133825e-01 2.791478e-01 4.335427e-01 -1.459614e-01 5.423642e-01 7.095231e-01 < Transition dipole moment: 0 -> 9 -7.387978e-01 -1.310991e-01 -7.876505e-01 1.087843e+00 -1.877837e+00 -3.332207e-01 -2.002008e+00 2.765022e+00 < Transition dipole moment: 0 -> 10 1.435277e-01 -1.064594e+00 1.082359e-01 1.079664e+00 3.648111e-01 -2.705928e+00 2.751084e-01 2.744234e+00 < Transition dipole moment: 0 -> 11 7.624261e-01 8.610994e-02 -7.258567e-01 1.056209e+00 1.937894e+00 2.188697e-01 -1.844944e+00 2.684615e+00 < Transition dipole moment: 0 -> 12 -7.743656e-03 -1.015222e-03 1.547734e-02 1.733618e-02 -1.968241e-02 -2.580438e-03 3.933949e-02 4.406417e-02 < Transition dipole moment: 0 -> 13 -7.064896e-04 -3.220174e-04 2.242813e-02 2.244156e-02 -1.795718e-03 -8.184868e-04 5.700662e-02 5.704077e-02 < Transition dipole moment: 0 -> 14 1.854131e-02 -6.427520e-02 -5.502907e-02 8.662148e-02 4.712732e-02 -1.633713e-01 -1.398700e-01 2.201699e-01 < Transition dipole moment: 0 -> 15 -9.802059e-02 -3.841298e-02 -9.606673e-03 1.057160e-01 -2.491435e-01 -9.763609e-02 -2.441773e-02 2.687034e-01 < Transition dipole moment: 0 -> 16 -3.520592e-02 7.388933e-02 -9.573569e-02 1.259540e-01 -8.948453e-02 1.878080e-01 -2.433359e-01 3.201432e-01 < < < ********** DONE: ZINDO/S-CIS ********** < < > Error in zindo::ZindoS::DoSCF: SCF did not met convergence criterion. maxIterationsSCF=50 > > key value pairs: > backtrace: > ../src/molds(+0x2a18f) [0x55568547c18f] > ../src/molds(+0x2a302) [0x55568547c302] > ../src/molds(+0x1edc5) [0x555685470dc5] > ../src/molds(+0xf2e3f) [0x555685544e3f] > ../src/molds(+0xf3628) [0x555685545628] > ../src/molds(+0x29292) [0x55568547b292] > /lib/x86_64-linux-gnu/libc.so.6(__libc_start_main+0xea) [0x7f4ae4dced0a] > ../src/molds(+0x2939a) [0x55568547b39a] < >>>>> The MolDS finished normally! <<<<< > >>>>> The MolDS finished abnormally.............. <<<<< >>> C2H6 <<< MPI processes: 1 MKL_NUM_THREADS:1 OMP_NUM_THREADS:1 command: ../src/molds < c2h6_zindos_directCIS_singlet.in > temp.dat command: diff c2h6_zindos_directCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < Energy of MO: 0 occ -1.391346e+00 -3.786076e+01 < Energy of MO: 1 occ -9.531654e-01 -2.593716e+01 < Energy of MO: 2 occ -6.906617e-01 -1.879401e+01 < Energy of MO: 3 occ -6.837851e-01 -1.860689e+01 < Energy of MO: 4 occ -5.644350e-01 -1.535918e+01 < Energy of MO: 5 occ -4.972510e-01 -1.353100e+01 < Energy of MO: 6 occ -4.889483e-01 -1.330507e+01 < Energy of MO: 7 unocc 1.401040e-01 3.812454e+00 < Energy of MO: 8 unocc 1.649796e-01 4.489360e+00 < Energy of MO: 9 unocc 2.515771e-01 6.845815e+00 < Energy of MO: 10 unocc 2.568032e-01 6.988027e+00 < Energy of MO: 11 unocc 2.621120e-01 7.132488e+00 < Energy of MO: 12 unocc 2.639601e-01 7.182778e+00 < Energy of MO: 13 unocc 3.422138e-01 9.312185e+00 > Energy of MO: 0 occ -3.405265e+00 -9.266272e+01 > Energy of MO: 1 occ -2.918231e+00 -7.940974e+01 > Energy of MO: 2 occ -2.788078e+00 -7.586807e+01 > Energy of MO: 3 occ -2.783632e+00 -7.574708e+01 > Energy of MO: 4 occ -2.561160e+00 -6.969326e+01 > Energy of MO: 5 occ -2.295700e+00 -6.246968e+01 > Energy of MO: 6 occ -2.288979e+00 -6.228680e+01 > Energy of MO: 7 unocc -2.089608e+00 -5.686158e+01 > Energy of MO: 8 unocc -1.994820e+00 -5.428225e+01 > Energy of MO: 9 unocc -1.993998e+00 -5.425988e+01 > Energy of MO: 10 unocc -1.819395e+00 -4.950866e+01 > Energy of MO: 11 unocc -1.663471e+00 -4.526571e+01 > Energy of MO: 12 unocc -1.643714e+00 -4.472808e+01 > Energy of MO: 13 unocc -1.633562e+00 -4.445184e+01 < Electronic energy(SCF): -5.340728e+00 -1.453298e+02 > Electronic energy(SCF): 1.260638e+01 3.430399e+02 < Total Dipole moment(SCF): 1.297759e-01 -2.690253e-02 -9.171420e-03 1.328520e-01 3.298575e-01 -6.837943e-02 -2.331143e-02 3.376761e-01 > Total Dipole moment(SCF): 6.897991e+00 -1.585790e-01 7.604333e-04 6.899814e+00 1.753295e+01 -4.030676e-01 1.932829e-03 1.753758e+01 < Electronic Dipole moment(SCF): 1.574628e-01 -1.556695e-02 4.972981e-03 1.583086e-01 4.002306e-01 -3.956724e-02 1.264006e-02 4.023803e-01 > Electronic Dipole moment(SCF): 6.925678e+00 -1.472434e-01 1.490483e-02 6.927259e+00 1.760332e+01 -3.742554e-01 3.788432e-02 1.760734e+01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -5.161257e-02 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -5.271057e-02 < Mulliken charge(SCF): 0 2 H 1.000000e+00 2.326262e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 1.219337e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 1.486492e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 1.578904e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 1.599962e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 2.221356e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -5.377461e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.795260e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Excitation energies: 1 4.277634e-01 1.164013e+01 9.852585e-01 (6 -> 7) < Excitation energies: 2 4.355293e-01 1.185145e+01 9.851348e-01 (5 -> 7) < Excitation energies: 3 4.503799e-01 1.225556e+01 9.815653e-01 (6 -> 8) < Excitation energies: 4 4.569359e-01 1.243396e+01 9.782131e-01 (5 -> 8) < Excitation energies: 5 4.987458e-01 1.357167e+01 9.919584e-01 (4 -> 7) < Excitation energies: 6 5.092355e-01 1.385711e+01 9.557480e-01 (4 -> 8) < Excitation energies: 7 5.169548e-01 1.406717e+01 6.822018e-01 (6 -> 12) < Excitation energies: 8 5.211040e-01 1.418008e+01 -7.053748e-01 (6 -> 11) < Excitation energies: 9 5.352123e-01 1.456398e+01 -6.438341e-01 (6 -> 9) < Excitation energies: 10 5.375347e-01 1.462718e+01 6.639780e-01 (6 -> 12) < Excitation energies: 11 5.401140e-01 1.469737e+01 -6.401453e-01 (6 -> 10) < Excitation energies: 12 5.471225e-01 1.488808e+01 6.337223e-01 (6 -> 11) < Excitation energies: 13 5.733530e-01 1.560185e+01 6.311796e-01 (5 -> 11) < Excitation energies: 14 5.752293e-01 1.565291e+01 8.529643e-01 (4 -> 9) < Excitation energies: 15 5.792640e-01 1.576270e+01 8.753867e-01 (4 -> 10) < Excitation energies: 16 5.851928e-01 1.592404e+01 -6.518203e-01 (4 -> 11) < Excitation energies: 17 5.857205e-01 1.593839e+01 6.604136e-01 (4 -> 12) < Excitation energies: 18 6.013947e-01 1.636491e+01 7.887539e-01 (6 -> 13) < Excitation energies: 19 6.058033e-01 1.648488e+01 6.388687e-01 (5 -> 12) < Excitation energies: 20 6.149055e-01 1.673256e+01 7.669006e-01 (5 -> 13) < Excitation energies: 21 6.201229e-01 1.687454e+01 9.856819e-01 (3 -> 7) < Excitation energies: 22 6.268905e-01 1.705870e+01 9.846702e-01 (2 -> 7) < Excitation energies: 23 6.537009e-01 1.778825e+01 9.483383e-01 (3 -> 8) < Excitation energies: 24 6.596186e-01 1.794928e+01 9.462007e-01 (2 -> 8) < Excitation energies: 25 7.067267e-01 1.923117e+01 6.955949e-01 (4 -> 13) < Excitation energies: 26 7.243762e-01 1.971144e+01 -6.782455e-01 (2 -> 9) < Excitation energies: 27 7.284808e-01 1.982313e+01 -6.955718e-01 (3 -> 11) < Excitation energies: 28 7.373594e-01 2.006473e+01 5.784601e-01 (3 -> 9) < Excitation energies: 29 7.381239e-01 2.008553e+01 7.274088e-01 (3 -> 12) < Excitation energies: 30 7.390479e-01 2.011068e+01 6.011135e-01 (3 -> 10) < Excitation energies: 31 7.406576e-01 2.015448e+01 6.685228e-01 (3 -> 11) < Excitation energies: 32 7.850267e-01 2.136183e+01 6.203426e-01 (2 -> 11) < Excitation energies: 33 7.869183e-01 2.141331e+01 9.758576e-01 (3 -> 13) < Excitation energies: 34 7.956167e-01 2.165001e+01 9.381395e-01 (2 -> 13) < Excitation energies: 35 8.246320e-01 2.243956e+01 5.762137e-01 (4 -> 13) < Excitation energies: 36 9.085601e-01 2.472338e+01 9.133785e-01 (1 -> 7) < Excitation energies: 37 9.618861e-01 2.617446e+01 8.905098e-01 (1 -> 8) < Excitation energies: 38 1.004260e+00 2.732751e+01 9.951758e-01 (1 -> 9) < Excitation energies: 39 1.009470e+00 2.746931e+01 9.949604e-01 (1 -> 10) < Excitation energies: 40 1.015228e+00 2.762599e+01 9.861295e-01 (1 -> 11) < Excitation energies: 41 1.017333e+00 2.768326e+01 9.855201e-01 (1 -> 12) < Excitation energies: 42 1.088764e+00 2.962702e+01 9.743170e-01 (1 -> 13) < Excitation energies: 43 1.353183e+00 3.682227e+01 9.747214e-01 (0 -> 7) < Excitation energies: 44 1.359236e+00 3.698699e+01 9.932691e-01 (0 -> 8) < Excitation energies: 45 1.438055e+00 3.913179e+01 9.133167e-01 (0 -> 9) < Excitation energies: 46 1.445893e+00 3.934508e+01 8.986176e-01 (0 -> 10) < Excitation energies: 47 1.448587e+00 3.941838e+01 8.659932e-01 (0 -> 12) < Excitation energies: 48 1.453102e+00 3.954122e+01 8.834486e-01 (0 -> 11) < Excitation energies: 49 1.553220e+00 4.226561e+01 9.840767e-01 (0 -> 13) > Excitation energies: 1 1.402671e-01 3.816893e+00 9.666273e-01 (6 -> 7) > Excitation energies: 2 1.478802e-01 4.024057e+00 2.938246e-02 (6 -> 7) > Excitation energies: 3 2.658137e-01 7.233218e+00 9.964902e-01 (6 -> 9) > Excitation energies: 4 2.683389e-01 7.301931e+00 9.373261e-01 (6 -> 8) > Excitation energies: 5 2.734487e-01 7.440977e+00 1.912465e-02 (6 -> 8) > Excitation energies: 6 2.761452e-01 7.514353e+00 9.611952e-01 (6 -> 10) > Excitation energies: 7 2.769724e-01 7.536862e+00 3.427080e-01 (6 -> 8) > Excitation energies: 8 2.848928e-01 7.752390e+00 2.246567e-01 (5 -> 7) > Excitation energies: 9 4.185298e-01 1.138887e+01 9.798919e-01 (6 -> 11) > Excitation energies: 10 4.276823e-01 1.163792e+01 -1.056041e-01 (5 -> 7) > Excitation energies: 11 4.424766e-01 1.204050e+01 5.050185e-02 (6 -> 12) > Excitation energies: 12 4.468855e-01 1.216047e+01 7.594152e-01 (6 -> 13) > Excitation energies: 13 4.544218e-01 1.236555e+01 7.133467e-01 (6 -> 12) > Excitation energies: 14 4.547914e-01 1.237560e+01 7.518041e-01 (5 -> 12) > Excitation energies: 15 5.486030e-01 1.492837e+01 1.047392e-02 (5 -> 13) > Excitation energies: 16 5.487717e-01 1.493296e+01 9.695079e-01 (4 -> 8) > Excitation energies: 17 5.886335e-01 1.601766e+01 4.254263e-01 (5 -> 13) > Excitation energies: 18 6.218738e-01 1.692218e+01 -6.277381e-01 (4 -> 10) > Excitation energies: 19 6.930431e-01 1.885881e+01 1.515246e-02 (6 -> 11) > Excitation energies: 20 6.974749e-01 1.897941e+01 1.520436e-02 (5 -> 11) > Excitation energies: 21 7.869188e-01 2.141332e+01 9.833706e-01 (4 -> 12) > Excitation energies: 22 7.881891e-01 2.144789e+01 8.770043e-03 (4 -> 11) > Excitation energies: 23 7.889795e-01 2.146940e+01 8.070462e-03 (4 -> 12) > Excitation energies: 24 7.926299e-01 2.156873e+01 1.042528e-02 (4 -> 12) > Excitation energies: 25 7.934115e-01 2.159000e+01 6.021733e-02 (4 -> 13) > Excitation energies: 26 7.949186e-01 2.163101e+01 9.660984e-01 (4 -> 13) > Excitation energies: 27 8.119259e-01 2.209381e+01 -5.965142e-02 (4 -> 10) > Excitation energies: 28 9.138524e-01 2.486739e+01 2.437049e-02 (4 -> 8) > Excitation energies: 29 9.141267e-01 2.487485e+01 5.398125e-02 (4 -> 11) > Excitation energies: 30 9.263020e-01 2.520616e+01 7.056218e-01 (4 -> 11) > Excitation energies: 31 9.607537e-01 2.614365e+01 9.987165e-01 (3 -> 10) > Excitation energies: 32 9.657270e-01 2.627898e+01 9.925409e-01 (2 -> 10) > Excitation energies: 33 1.116451e+00 3.038042e+01 9.987755e-01 (3 -> 11) > Excitation energies: 34 1.120478e+00 3.049000e+01 9.853681e-01 (2 -> 11) > Excitation energies: 35 1.129572e+00 3.073746e+01 8.345443e-01 (3 -> 12) > Excitation energies: 36 1.140281e+00 3.102887e+01 9.560450e-01 (2 -> 12) > Excitation energies: 37 1.145142e+00 3.116114e+01 7.587477e-01 (3 -> 13) > Excitation energies: 38 1.147767e+00 3.123258e+01 7.312089e-01 (2 -> 13) > Excitation energies: 39 1.182642e+00 3.218158e+01 3.890086e-01 (1 -> 10) > Excitation energies: 40 1.214988e+00 3.306177e+01 1.546368e-01 (4 -> 12) > Excitation energies: 41 1.223051e+00 3.328119e+01 -2.746832e-01 (1 -> 11) > Excitation energies: 42 1.237487e+00 3.367402e+01 -5.454275e-01 (1 -> 11) > Excitation energies: 43 1.308610e+00 3.560936e+01 9.974448e-01 (0 -> 7) > Excitation energies: 44 1.405977e+00 3.825890e+01 9.991958e-01 (0 -> 8) > Excitation energies: 45 1.406572e+00 3.827507e+01 9.991492e-01 (0 -> 9) > Excitation energies: 46 1.602761e+00 4.361370e+01 9.743423e-01 (0 -> 10) > Excitation energies: 47 1.721239e+00 4.683767e+01 9.910939e-01 (0 -> 11) > Excitation energies: 48 1.735730e+00 4.723200e+01 9.955583e-01 (0 -> 12) > Excitation energies: 49 1.745834e+00 4.750695e+01 9.950997e-01 (0 -> 13) < Total dipole moment: 0 1.297759e-01 -2.690253e-02 -9.171420e-03 1.328520e-01 3.298575e-01 -6.837943e-02 -2.331143e-02 3.376761e-01 < Total dipole moment: 1 2.284667e-01 -1.880364e-02 2.598888e-03 2.292539e-01 5.807045e-01 -4.779409e-02 6.605717e-03 5.827055e-01 < Total dipole moment: 2 1.431312e-01 -2.948127e-02 -9.066665e-03 1.464168e-01 3.638033e-01 -7.493394e-02 -2.304517e-02 3.721546e-01 < Total dipole moment: 3 2.568917e-01 -1.933034e-02 7.555769e-04 2.576191e-01 6.529538e-01 -4.913283e-02 1.920485e-03 6.548025e-01 < Total dipole moment: 4 1.750002e-01 -2.960190e-02 -1.074272e-02 1.778110e-01 4.448061e-01 -7.524055e-02 -2.730527e-02 4.519505e-01 < Total dipole moment: 5 2.009901e-01 -4.246790e-02 -1.903393e-02 2.063077e-01 5.108661e-01 -1.079427e-01 -4.837942e-02 5.243819e-01 < Total dipole moment: 6 2.194303e-01 -4.081791e-02 -1.929776e-02 2.240271e-01 5.577363e-01 -1.037488e-01 -4.905002e-02 5.694203e-01 < Total dipole moment: 7 -1.808730e-01 -1.904516e-02 -4.375327e-06 1.818729e-01 -4.597334e-01 -4.840798e-02 -1.112098e-05 4.622750e-01 < Total dipole moment: 8 5.516823e-01 -1.663432e-02 5.670465e-03 5.519621e-01 1.402237e+00 -4.228023e-02 1.441289e-02 1.402948e+00 < Total dipole moment: 9 -1.220883e-01 -2.135290e-02 -1.471224e-03 1.239502e-01 -3.103175e-01 -5.427367e-02 -3.739479e-03 3.150501e-01 < Total dipole moment: 10 -4.432808e-02 5.410671e-04 3.609691e-04 4.433285e-02 -1.126708e-01 1.375256e-03 9.174922e-04 1.126829e-01 < Total dipole moment: 11 4.940298e-01 -6.175261e-03 -1.853890e-04 4.940684e-01 1.255699e+00 -1.569595e-02 -4.712118e-04 1.255797e+00 < Total dipole moment: 12 4.719401e-01 -1.806184e-02 1.694701e-03 4.722887e-01 1.199552e+00 -4.590864e-02 4.307500e-03 1.200438e+00 < Total dipole moment: 13 2.609248e-01 -5.427084e-02 3.908817e-04 2.665093e-01 6.632047e-01 -1.379427e-01 9.935224e-04 6.773992e-01 < Total dipole moment: 14 -1.445225e-01 -1.098016e-01 -2.763465e-02 1.835942e-01 -3.673396e-01 -2.790879e-01 -7.024030e-02 4.666499e-01 < Total dipole moment: 15 6.839120e-01 5.556225e-02 -2.475377e-02 6.866117e-01 1.738331e+00 1.412252e-01 -6.291782e-02 1.745193e+00 < Total dipole moment: 16 2.577834e-01 -3.381584e-02 5.528347e-03 2.600506e-01 6.552201e-01 -8.595132e-02 1.405166e-02 6.609829e-01 < Total dipole moment: 17 1.637784e-01 -3.922852e-03 4.340987e-03 1.638828e-01 4.162831e-01 -9.970898e-03 1.103369e-02 4.165487e-01 < Total dipole moment: 18 3.491434e-01 -1.051156e-02 -3.979241e-03 3.493243e-01 8.874343e-01 -2.671773e-02 -1.011422e-02 8.878940e-01 < Total dipole moment: 19 -1.500776e-02 1.735588e-02 5.233099e-03 2.353390e-02 -3.814592e-02 4.411425e-02 1.330121e-02 5.981723e-02 < Total dipole moment: 20 3.575997e-01 -4.042438e-02 1.652687e-03 3.598811e-01 9.089279e-01 -1.027485e-01 4.200713e-03 9.147267e-01 < Total dipole moment: 21 -1.289713e-02 -5.533285e-02 -4.640193e-03 5.700519e-02 -3.278124e-02 -1.406421e-01 -1.179420e-02 1.448928e-01 < Total dipole moment: 22 4.019140e-02 -8.074320e-03 -2.441469e-02 4.771394e-02 1.021564e-01 -2.052288e-02 -6.205596e-02 1.212768e-01 < Total dipole moment: 23 4.832985e-02 -5.256515e-02 -5.616703e-03 7.162693e-02 1.228423e-01 -1.336073e-01 -1.427624e-02 1.820575e-01 < Total dipole moment: 24 9.436352e-02 -1.117178e-02 -2.390186e-02 9.798256e-02 2.398482e-01 -2.839583e-02 -6.075249e-02 2.490469e-01 < Total dipole moment: 25 1.110182e-01 -3.446521e-02 -1.409364e-02 1.170962e-01 2.821802e-01 -8.760183e-02 -3.582246e-02 2.976289e-01 < Total dipole moment: 26 -3.001631e-01 -3.749229e-02 -1.780141e-02 3.030189e-01 -7.629386e-01 -9.529592e-02 -4.524667e-02 7.701973e-01 < Total dipole moment: 27 2.850411e-01 -4.266072e-02 -6.275638e-03 2.882841e-01 7.245023e-01 -1.084328e-01 -1.595108e-02 7.327453e-01 < Total dipole moment: 28 -1.880379e-01 -4.711817e-02 -1.223420e-02 1.942371e-01 -4.779447e-01 -1.197625e-01 -3.109625e-02 4.937015e-01 < Total dipole moment: 29 -2.106835e-01 2.316107e-03 -4.319934e-04 2.106967e-01 -5.355042e-01 5.886959e-03 -1.098018e-03 5.355377e-01 < Total dipole moment: 30 2.005884e-01 2.305272e-02 -5.877419e-03 2.019942e-01 5.098449e-01 5.859418e-02 -1.493891e-02 5.134182e-01 < Total dipole moment: 31 4.023441e-01 -1.190694e-02 -8.398123e-03 4.026079e-01 1.022657e+00 -3.026443e-02 -2.134590e-02 1.023327e+00 < Total dipole moment: 32 2.192850e-01 -3.664329e-02 -7.800366e-03 2.224623e-01 5.573670e-01 -9.313796e-02 -1.982656e-02 5.654430e-01 < Total dipole moment: 33 1.192222e-01 -4.501691e-02 6.742896e-04 1.274398e-01 3.030326e-01 -1.144216e-01 1.713873e-03 3.239198e-01 < Total dipole moment: 34 1.790789e-01 -2.790904e-03 -1.710077e-02 1.799152e-01 4.551732e-01 -7.093773e-03 -4.346583e-02 4.572989e-01 < Total dipole moment: 35 9.164508e-02 -1.506773e-02 -1.162201e-02 9.359983e-02 2.329386e-01 -3.829835e-02 -2.954021e-02 2.379071e-01 < Total dipole moment: 36 1.402030e-01 -3.914022e-02 -1.362767e-02 1.462004e-01 3.563606e-01 -9.948455e-02 -3.463809e-02 3.716044e-01 < Total dipole moment: 37 1.453359e-01 -3.569085e-02 -1.533190e-02 1.504375e-01 3.694072e-01 -9.071710e-02 -3.896980e-02 3.823740e-01 < Total dipole moment: 38 -4.451460e-01 -1.409649e-01 -3.514387e-02 4.682533e-01 -1.131448e+00 -3.582971e-01 -8.932683e-02 1.190181e+00 < Total dipole moment: 39 7.262388e-01 7.826883e-02 -2.964243e-02 7.310454e-01 1.845915e+00 1.989396e-01 -7.534356e-02 1.858133e+00 < Total dipole moment: 40 5.195276e-01 -9.282268e-02 1.634395e-02 5.280077e-01 1.320508e+00 -2.359318e-01 4.154218e-02 1.342062e+00 < Total dipole moment: 41 -2.132184e-01 4.054536e-02 1.278241e-02 2.174153e-01 -5.419473e-01 1.030560e-01 3.248964e-02 5.526147e-01 < Total dipole moment: 42 2.561254e-01 -2.987329e-02 -9.212664e-03 2.580261e-01 6.510059e-01 -7.593033e-02 -2.341626e-02 6.558372e-01 < Total dipole moment: 43 7.577021e-02 -7.406365e-02 -3.108965e-02 1.104224e-01 1.925887e-01 -1.882511e-01 -7.902203e-02 2.806659e-01 < Total dipole moment: 44 1.088610e-01 -7.575004e-02 -3.302889e-02 1.366737e-01 2.766972e-01 -1.925374e-01 -8.395108e-02 3.473900e-01 < Total dipole moment: 45 -3.112810e-01 -1.411020e-01 -5.100982e-02 3.455541e-01 -7.911975e-01 -3.586457e-01 -1.296540e-01 8.783111e-01 < Total dipole moment: 46 4.592261e-01 8.133847e-03 -4.574851e-02 4.615709e-01 1.167237e+00 2.067418e-02 -1.162811e-01 1.173196e+00 < Total dipole moment: 47 -1.001315e-01 -2.236355e-02 -4.606676e-03 1.027019e-01 -2.545090e-01 -5.684248e-02 -1.170901e-02 2.610422e-01 < Total dipole moment: 48 3.155900e-01 -1.010527e-01 -1.010958e-03 3.313755e-01 8.021499e-01 -2.568505e-01 -2.569599e-03 8.422727e-01 < Total dipole moment: 49 2.031393e-01 -6.466809e-02 -2.579498e-02 2.147392e-01 5.163287e-01 -1.643699e-01 -6.556431e-02 5.458126e-01 > Total dipole moment: 0 6.897991e+00 -1.585790e-01 7.604333e-04 6.899814e+00 1.753295e+01 -4.030676e-01 1.932829e-03 1.753758e+01 > Total dipole moment: 1 8.211064e+00 -1.853922e-01 9.394598e-03 8.213162e+00 2.087045e+01 -4.712201e-01 2.387869e-02 2.087578e+01 > Total dipole moment: 2 6.899205e+00 -1.586037e-01 7.684115e-04 6.901027e+00 1.753603e+01 -4.031306e-01 1.953108e-03 1.754067e+01 > Total dipole moment: 3 8.121659e+00 -1.739176e-01 6.142819e-03 8.123524e+00 2.064320e+01 -4.420546e-01 1.561349e-02 2.064794e+01 > Total dipole moment: 4 7.983592e+00 -1.830273e-01 7.522027e-03 7.985693e+00 2.029227e+01 -4.652090e-01 1.911909e-02 2.029761e+01 > Total dipole moment: 5 6.898750e+00 -1.585930e-01 7.645952e-04 6.900573e+00 1.753488e+01 -4.031033e-01 1.943408e-03 1.753951e+01 > Total dipole moment: 6 7.230218e+00 -1.757321e-01 1.571573e-03 7.232353e+00 1.837738e+01 -4.466666e-01 3.994540e-03 1.838281e+01 > Total dipole moment: 7 7.043541e+00 -1.621117e-01 1.658159e-03 7.045407e+00 1.790290e+01 -4.120470e-01 4.214620e-03 1.790764e+01 > Total dipole moment: 8 6.969531e+00 -1.594057e-01 8.691473e-04 6.971353e+00 1.771478e+01 -4.051689e-01 2.209153e-03 1.771942e+01 > Total dipole moment: 9 7.265784e+00 -2.743651e-01 -3.177139e-02 7.271032e+00 1.846779e+01 -6.973667e-01 -8.075485e-02 1.848112e+01 > Total dipole moment: 10 6.915685e+00 -1.606860e-01 6.707283e-04 6.917552e+00 1.757792e+01 -4.084230e-01 1.704822e-03 1.758267e+01 > Total dipole moment: 11 6.899883e+00 -1.594936e-01 7.435674e-04 6.901726e+00 1.753776e+01 -4.053923e-01 1.889960e-03 1.754244e+01 > Total dipole moment: 12 7.060737e+00 4.959640e-02 2.654913e-02 7.060961e+00 1.794661e+01 1.260615e-01 6.748118e-02 1.794718e+01 > Total dipole moment: 13 7.023555e+00 -3.303939e-01 -2.053477e-03 7.031322e+00 1.785210e+01 -8.397777e-01 -5.219420e-03 1.787184e+01 > Total dipole moment: 14 7.135463e+00 -2.129192e-01 9.762028e-03 7.138645e+00 1.813654e+01 -5.411868e-01 2.481260e-02 1.814463e+01 > Total dipole moment: 15 6.898046e+00 -1.585617e-01 7.639126e-04 6.899868e+00 1.753309e+01 -4.030237e-01 1.941672e-03 1.753772e+01 > Total dipole moment: 16 7.959398e+00 -1.918797e-01 3.500695e-06 7.961710e+00 2.023077e+01 -4.877096e-01 8.897880e-06 2.023665e+01 > Total dipole moment: 17 6.981545e+00 -1.413251e-01 6.224445e-03 6.982979e+00 1.774532e+01 -3.592127e-01 1.582096e-02 1.774896e+01 > Total dipole moment: 18 7.074778e+00 -1.511616e-01 3.917415e-03 7.076394e+00 1.798230e+01 -3.842146e-01 9.957078e-03 1.798640e+01 > Total dipole moment: 19 6.898318e+00 -1.586113e-01 7.531444e-04 6.900141e+00 1.753378e+01 -4.031499e-01 1.914302e-03 1.753841e+01 > Total dipole moment: 20 6.898319e+00 -1.586054e-01 7.504413e-04 6.900142e+00 1.753378e+01 -4.031349e-01 1.907432e-03 1.753842e+01 > Total dipole moment: 21 7.008726e+00 -5.086481e-01 -1.566172e-02 7.027176e+00 1.781441e+01 -1.292855e+00 -3.980812e-02 1.786130e+01 > Total dipole moment: 22 6.898093e+00 -1.585881e-01 7.581169e-04 6.899916e+00 1.753321e+01 -4.030907e-01 1.926941e-03 1.753784e+01 > Total dipole moment: 23 6.898091e+00 -1.586032e-01 7.597936e-04 6.899914e+00 1.753320e+01 -4.031292e-01 1.931203e-03 1.753783e+01 > Total dipole moment: 24 6.898098e+00 -1.586079e-01 7.591959e-04 6.899921e+00 1.753322e+01 -4.031411e-01 1.929684e-03 1.753785e+01 > Total dipole moment: 25 6.898850e+00 -1.574012e-01 8.696127e-04 6.900645e+00 1.753513e+01 -4.000741e-01 2.210336e-03 1.753969e+01 > Total dipole moment: 26 7.070330e+00 1.679251e-01 3.313818e-02 7.072401e+00 1.797099e+01 4.268232e-01 8.422886e-02 1.797625e+01 > Total dipole moment: 27 6.901884e+00 -1.587262e-01 7.062662e-04 6.903709e+00 1.754284e+01 -4.034419e-01 1.795150e-03 1.754748e+01 > Total dipole moment: 28 6.898927e+00 -1.587461e-01 7.333602e-04 6.900753e+00 1.753533e+01 -4.034924e-01 1.864016e-03 1.753997e+01 > Total dipole moment: 29 6.899715e+00 -1.590000e-01 6.410753e-04 6.901547e+00 1.753733e+01 -4.041378e-01 1.629451e-03 1.754199e+01 > Total dipole moment: 30 7.061237e+00 -2.134776e-01 -1.817726e-02 7.064487e+00 1.794788e+01 -5.426061e-01 -4.620199e-02 1.795614e+01 > Total dipole moment: 31 6.205895e+00 -1.522350e-01 -5.086206e-03 6.207764e+00 1.577381e+01 -3.869428e-01 -1.292785e-02 1.577856e+01 > Total dipole moment: 32 6.215851e+00 -1.477519e-01 -4.312282e-03 6.217608e+00 1.579912e+01 -3.755479e-01 -1.096073e-02 1.580359e+01 > Total dipole moment: 33 6.296974e+00 -2.560711e-01 -3.988072e-02 6.302304e+00 1.600531e+01 -6.508680e-01 -1.013667e-01 1.601886e+01 > Total dipole moment: 34 6.307730e+00 -2.512578e-01 -3.811423e-02 6.312848e+00 1.603265e+01 -6.386338e-01 -9.687672e-02 1.604566e+01 > Total dipole moment: 35 6.301924e+00 -3.709922e-01 -8.124749e-03 6.312839e+00 1.601790e+01 -9.429684e-01 -2.065106e-02 1.604564e+01 > Total dipole moment: 36 6.159384e+00 -4.737271e-01 -1.246560e-02 6.177587e+00 1.565560e+01 -1.204094e+00 -3.168439e-02 1.570186e+01 > Total dipole moment: 37 6.232990e+00 1.108197e-01 3.007016e-02 6.234048e+00 1.584268e+01 2.816757e-01 7.643075e-02 1.584537e+01 > Total dipole moment: 38 6.229817e+00 1.833595e-01 3.574770e-02 6.232617e+00 1.583462e+01 4.660535e-01 9.086161e-02 1.584174e+01 > Total dipole moment: 39 6.777659e+00 -1.504873e-01 -8.348987e-04 6.779330e+00 1.722709e+01 -3.825006e-01 -2.122101e-03 1.723134e+01 > Total dipole moment: 40 6.896501e+00 -1.683822e-01 -4.355858e-05 6.898556e+00 1.752916e+01 -4.279850e-01 -1.107149e-04 1.753438e+01 > Total dipole moment: 41 6.864976e+00 -1.605634e-01 -1.676227e-03 6.866854e+00 1.744903e+01 -4.081115e-01 -4.260545e-03 1.745380e+01 > Total dipole moment: 42 6.643321e+00 -1.386812e-01 -7.400903e-03 6.644773e+00 1.688564e+01 -3.524924e-01 -1.881122e-02 1.688933e+01 > Total dipole moment: 43 7.491469e+00 -1.695606e-01 2.958450e-03 7.493388e+00 1.904142e+01 -4.309801e-01 7.519632e-03 1.904630e+01 > Total dipole moment: 44 7.322405e+00 -1.683573e-01 1.558367e-03 7.324340e+00 1.861170e+01 -4.279216e-01 3.960975e-03 1.861662e+01 > Total dipole moment: 45 7.319832e+00 -1.559736e-01 -7.145766e-04 7.321493e+00 1.860516e+01 -3.964454e-01 -1.816273e-03 1.860938e+01 > Total dipole moment: 46 6.390636e+00 -1.574558e-01 -5.426222e-03 6.392578e+00 1.624338e+01 -4.002128e-01 -1.379208e-02 1.624832e+01 > Total dipole moment: 47 6.451971e+00 -2.581995e-01 -3.959563e-02 6.457257e+00 1.639928e+01 -6.562779e-01 -1.006421e-01 1.641271e+01 > Total dipole moment: 48 6.308587e+00 -4.941071e-01 -1.437738e-02 6.327924e+00 1.603483e+01 -1.255895e+00 -3.654367e-02 1.608398e+01 > Total dipole moment: 49 6.370958e+00 2.209746e-01 3.851876e-02 6.374905e+00 1.619336e+01 5.616614e-01 9.790494e-02 1.620340e+01 < Electronic dipole moment: 0 1.574628e-01 -1.556695e-02 4.972981e-03 1.583086e-01 4.002306e-01 -3.956724e-02 1.264006e-02 4.023803e-01 < Electronic dipole moment: 1 2.561536e-01 -7.468054e-03 1.674329e-02 2.568088e-01 6.510777e-01 -1.898190e-02 4.255721e-02 6.527431e-01 < Electronic dipole moment: 2 1.708181e-01 -1.814569e-02 5.077736e-03 1.718542e-01 4.341764e-01 -4.612175e-02 1.290632e-02 4.368100e-01 < Electronic dipole moment: 3 2.845786e-01 -7.994757e-03 1.489998e-02 2.850806e-01 7.233269e-01 -2.032065e-02 3.787197e-02 7.246027e-01 < Electronic dipole moment: 4 2.026871e-01 -1.826632e-02 3.401685e-03 2.035369e-01 5.151793e-01 -4.642837e-02 8.646224e-03 5.173394e-01 < Electronic dipole moment: 5 2.286770e-01 -3.113232e-02 -4.889525e-03 2.308383e-01 5.812392e-01 -7.913048e-02 -1.242794e-02 5.867326e-01 < Electronic dipole moment: 6 2.471172e-01 -2.948232e-02 -5.153357e-03 2.489230e-01 6.281094e-01 -7.493661e-02 -1.309853e-02 6.326993e-01 < Electronic dipole moment: 7 -1.531861e-01 -7.709579e-03 1.414003e-02 1.540304e-01 -3.893603e-01 -1.959580e-02 3.594037e-02 3.915063e-01 < Electronic dipole moment: 8 5.793692e-01 -5.298735e-03 1.981487e-02 5.797321e-01 1.472610e+00 -1.346804e-02 5.036437e-02 1.473532e+00 < Electronic dipole moment: 9 -9.440138e-02 -1.001732e-02 1.267318e-02 9.577357e-02 -2.399444e-01 -2.546148e-02 3.221201e-02 2.434322e-01 < Electronic dipole moment: 10 -1.664117e-02 1.187665e-02 1.450537e-02 2.506769e-02 -4.229764e-02 3.018744e-02 3.686898e-02 6.371573e-02 < Electronic dipole moment: 11 5.217167e-01 5.160323e-03 1.395901e-02 5.219289e-01 1.326072e+00 1.311623e-02 3.548028e-02 1.326611e+00 < Electronic dipole moment: 12 4.996271e-01 -6.726260e-03 1.583910e-02 4.999233e-01 1.269926e+00 -1.709645e-02 4.025899e-02 1.270679e+00 < Electronic dipole moment: 13 2.886117e-01 -4.293525e-02 1.453528e-02 2.921496e-01 7.335778e-01 -1.091306e-01 3.694501e-02 7.425704e-01 < Electronic dipole moment: 14 -1.168356e-01 -9.846603e-02 -1.349025e-02 1.533887e-01 -2.969665e-01 -2.502757e-01 -3.428881e-02 3.898753e-01 < Electronic dipole moment: 15 7.115990e-01 6.689783e-02 -1.060937e-02 7.148153e-01 1.808704e+00 1.700374e-01 -2.696633e-02 1.816880e+00 < Electronic dipole moment: 16 2.854703e-01 -2.248026e-02 1.967275e-02 2.870290e-01 7.255932e-01 -5.713913e-02 5.000315e-02 7.295551e-01 < Electronic dipole moment: 17 1.914653e-01 7.412732e-03 1.848539e-02 1.924983e-01 4.866563e-01 1.884129e-02 4.698518e-02 4.892820e-01 < Electronic dipole moment: 18 3.768303e-01 8.240224e-04 1.016516e-02 3.769683e-01 9.578074e-01 2.094456e-03 2.583726e-02 9.581581e-01 < Electronic dipole moment: 19 1.267915e-02 2.869146e-02 1.937750e-02 3.687070e-02 3.222720e-02 7.292643e-02 4.925270e-02 9.371598e-02 < Electronic dipole moment: 20 3.852866e-01 -2.908880e-02 1.579709e-02 3.867059e-01 9.793010e-01 -7.393636e-02 4.015220e-02 9.829086e-01 < Electronic dipole moment: 21 1.478978e-02 -4.399727e-02 9.504209e-03 4.737961e-02 3.759189e-02 -1.118299e-01 2.415729e-02 1.204270e-01 < Electronic dipole moment: 22 6.787831e-02 3.261263e-03 -1.027029e-02 6.872831e-02 1.725295e-01 8.289307e-03 -2.610447e-02 1.746900e-01 < Electronic dipole moment: 23 7.601677e-02 -4.122957e-02 8.527698e-03 8.689734e-02 1.932154e-01 -1.047951e-01 2.167525e-02 2.208711e-01 < Electronic dipole moment: 24 1.220504e-01 1.638084e-04 -9.757463e-03 1.224400e-01 3.102213e-01 4.163594e-04 -2.480100e-02 3.112114e-01 < Electronic dipole moment: 25 1.387051e-01 -2.312962e-02 5.076227e-05 1.406204e-01 3.525533e-01 -5.878965e-02 1.290249e-04 3.574214e-01 < Electronic dipole moment: 26 -2.724762e-01 -2.615671e-02 -3.657006e-03 2.737532e-01 -6.925655e-01 -6.648373e-02 -9.295184e-03 6.958114e-01 < Electronic dipole moment: 27 3.127280e-01 -3.132514e-02 7.868763e-03 3.143914e-01 7.948754e-01 -7.962057e-02 2.000041e-02 7.991035e-01 < Electronic dipole moment: 28 -1.603510e-01 -3.578259e-02 1.910197e-03 1.643060e-01 -4.075716e-01 -9.095029e-02 4.855237e-03 4.176244e-01 < Electronic dipole moment: 29 -1.829966e-01 1.365169e-02 1.371241e-02 1.840167e-01 -4.651311e-01 3.469914e-02 3.485347e-02 4.677240e-01 < Electronic dipole moment: 30 2.282753e-01 3.438830e-02 8.266982e-03 2.309989e-01 5.802180e-01 8.740637e-02 2.101258e-02 5.871408e-01 < Electronic dipole moment: 31 4.300311e-01 -5.713565e-04 5.746278e-03 4.300698e-01 1.093030e+00 -1.452244e-03 1.460558e-02 1.093129e+00 < Electronic dipole moment: 32 2.469719e-01 -2.530770e-02 6.344035e-03 2.483462e-01 6.277401e-01 -6.432578e-02 1.612493e-02 6.312333e-01 < Electronic dipole moment: 33 1.469091e-01 -3.368132e-02 1.481869e-02 1.514474e-01 3.734057e-01 -8.560940e-02 3.766536e-02 3.849409e-01 < Electronic dipole moment: 34 2.067658e-01 8.544679e-03 -2.956369e-03 2.069634e-01 5.255464e-01 2.171841e-02 -7.514341e-03 5.260486e-01 < Electronic dipole moment: 35 1.193320e-01 -3.732143e-03 2.522391e-03 1.194170e-01 3.033117e-01 -9.486163e-03 6.411280e-03 3.035278e-01 < Electronic dipole moment: 36 1.678899e-01 -2.780464e-02 5.167314e-04 1.701775e-01 4.267337e-01 -7.067236e-02 1.313400e-03 4.325482e-01 < Electronic dipole moment: 37 1.730229e-01 -2.435526e-02 -1.187495e-03 1.747326e-01 4.397803e-01 -6.190492e-02 -3.018311e-03 4.441262e-01 < Electronic dipole moment: 38 -4.174591e-01 -1.296293e-01 -2.099947e-02 4.376263e-01 -1.061075e+00 -3.294849e-01 -5.337534e-02 1.112335e+00 < Electronic dipole moment: 39 7.539257e-01 8.960441e-02 -1.549803e-02 7.593899e-01 1.916288e+00 2.277517e-01 -3.939208e-02 1.930177e+00 < Electronic dipole moment: 40 5.472145e-01 -8.148709e-02 3.048835e-02 5.540879e-01 1.390881e+00 -2.071196e-01 7.749367e-02 1.408351e+00 < Electronic dipole moment: 41 -1.855315e-01 5.188094e-02 2.692681e-02 1.945216e-01 -4.715742e-01 1.318682e-01 6.844113e-02 4.944246e-01 < Electronic dipole moment: 42 2.838123e-01 -1.853770e-02 4.931737e-03 2.844598e-01 7.213790e-01 -4.711815e-02 1.253523e-02 7.230248e-01 < Electronic dipole moment: 43 1.034571e-01 -6.272807e-02 -1.694525e-02 1.221693e-01 2.629618e-01 -1.594389e-01 -4.307054e-02 3.105234e-01 < Electronic dipole moment: 44 1.365480e-01 -6.441445e-02 -1.888449e-02 1.521552e-01 3.470704e-01 -1.637252e-01 -4.799959e-02 3.867399e-01 < Electronic dipole moment: 45 -2.835941e-01 -1.297665e-01 -3.686541e-02 3.140446e-01 -7.208244e-01 -3.298335e-01 -9.370256e-02 7.982219e-01 < Electronic dipole moment: 46 4.869130e-01 1.946943e-02 -3.160411e-02 4.883259e-01 1.237610e+00 4.948637e-02 -8.032965e-02 1.241201e+00 < Electronic dipole moment: 47 -7.244462e-02 -1.102797e-02 9.537725e-03 7.389727e-02 -1.841359e-01 -2.803030e-02 2.424248e-02 1.878282e-01 < Electronic dipole moment: 48 3.432769e-01 -8.971716e-02 1.313344e-02 3.550503e-01 8.725230e-01 -2.280383e-01 3.338189e-02 9.024479e-01 < Electronic dipole moment: 49 2.308262e-01 -5.333250e-02 -1.165058e-02 2.371936e-01 5.867018e-01 -1.355577e-01 -2.961282e-02 6.028862e-01 > Electronic dipole moment: 0 6.925678e+00 -1.472434e-01 1.490483e-02 6.927259e+00 1.760332e+01 -3.742554e-01 3.788432e-02 1.760734e+01 > Electronic dipole moment: 1 8.238751e+00 -1.740566e-01 2.353900e-02 8.240623e+00 2.094082e+01 -4.424079e-01 5.983018e-02 2.094558e+01 > Electronic dipole moment: 2 6.926891e+00 -1.472682e-01 1.491281e-02 6.928473e+00 1.760641e+01 -3.743184e-01 3.790460e-02 1.761042e+01 > Electronic dipole moment: 3 8.149346e+00 -1.625820e-01 2.028722e-02 8.150993e+00 2.071358e+01 -4.132424e-01 5.156498e-02 2.071776e+01 > Electronic dipole moment: 4 8.011278e+00 -1.716917e-01 2.166643e-02 8.013147e+00 2.036264e+01 -4.363969e-01 5.507058e-02 2.036739e+01 > Electronic dipole moment: 5 6.926437e+00 -1.472574e-01 1.490900e-02 6.928018e+00 1.760525e+01 -3.742911e-01 3.789490e-02 1.760927e+01 > Electronic dipole moment: 6 7.257904e+00 -1.643965e-01 1.571597e-02 7.259783e+00 1.844776e+01 -4.178544e-01 3.994603e-02 1.845253e+01 > Electronic dipole moment: 7 7.071228e+00 -1.507761e-01 1.580256e-02 7.072853e+00 1.797327e+01 -3.832348e-01 4.016611e-02 1.797740e+01 > Electronic dipole moment: 8 6.997218e+00 -1.480701e-01 1.501355e-02 6.998800e+00 1.778516e+01 -3.763567e-01 3.816064e-02 1.778918e+01 > Electronic dipole moment: 9 7.293471e+00 -2.630295e-01 -1.762699e-02 7.298234e+00 1.853816e+01 -6.685545e-01 -4.480336e-02 1.855026e+01 > Electronic dipole moment: 10 6.943372e+00 -1.493504e-01 1.481513e-02 6.944994e+00 1.764830e+01 -3.796109e-01 3.765631e-02 1.765242e+01 > Electronic dipole moment: 11 6.927570e+00 -1.481580e-01 1.488797e-02 6.929170e+00 1.760813e+01 -3.765801e-01 3.784145e-02 1.761220e+01 > Electronic dipole moment: 12 7.088424e+00 6.093199e-02 4.069354e-02 7.088803e+00 1.801698e+01 1.548737e-01 1.034327e-01 1.801794e+01 > Electronic dipole moment: 13 7.051242e+00 -3.190583e-01 1.209092e-02 7.058467e+00 1.792247e+01 -8.109655e-01 3.073207e-02 1.794084e+01 > Electronic dipole moment: 14 7.163149e+00 -2.015836e-01 2.390643e-02 7.166025e+00 1.820691e+01 -5.123746e-01 6.076409e-02 1.821422e+01 > Electronic dipole moment: 15 6.925732e+00 -1.472261e-01 1.490831e-02 6.927313e+00 1.760346e+01 -3.742115e-01 3.789316e-02 1.760748e+01 > Electronic dipole moment: 16 7.987085e+00 -1.805441e-01 1.414790e-02 7.989137e+00 2.030115e+01 -4.588974e-01 3.596039e-02 2.030637e+01 > Electronic dipole moment: 17 7.009232e+00 -1.299895e-01 2.036885e-02 7.010467e+00 1.781570e+01 -3.304005e-01 5.177245e-02 1.781883e+01 > Electronic dipole moment: 18 7.102465e+00 -1.398261e-01 1.806182e-02 7.103864e+00 1.805267e+01 -3.554024e-01 4.590857e-02 1.805622e+01 > Electronic dipole moment: 19 6.926004e+00 -1.472758e-01 1.489755e-02 6.927586e+00 1.760415e+01 -3.743377e-01 3.786579e-02 1.760817e+01 > Electronic dipole moment: 20 6.926006e+00 -1.472698e-01 1.489484e-02 6.927588e+00 1.760415e+01 -3.743227e-01 3.785892e-02 1.760817e+01 > Electronic dipole moment: 21 7.036413e+00 -4.973125e-01 -1.517316e-03 7.053965e+00 1.788478e+01 -1.264043e+00 -3.856634e-03 1.792939e+01 > Electronic dipole moment: 22 6.925780e+00 -1.472525e-01 1.490252e-02 6.927361e+00 1.760358e+01 -3.742785e-01 3.787843e-02 1.760760e+01 > Electronic dipole moment: 23 6.925777e+00 -1.472676e-01 1.490419e-02 6.927359e+00 1.760357e+01 -3.743170e-01 3.788269e-02 1.760759e+01 > Electronic dipole moment: 24 6.925785e+00 -1.472723e-01 1.490360e-02 6.927367e+00 1.760359e+01 -3.743290e-01 3.788117e-02 1.760761e+01 > Electronic dipole moment: 25 6.926537e+00 -1.460656e-01 1.501401e-02 6.928093e+00 1.760550e+01 -3.712619e-01 3.816182e-02 1.760946e+01 > Electronic dipole moment: 26 7.098017e+00 1.792607e-01 4.728258e-02 7.100437e+00 1.804136e+01 4.556354e-01 1.201804e-01 1.804752e+01 > Electronic dipole moment: 27 6.929571e+00 -1.473906e-01 1.485067e-02 6.931154e+00 1.761322e+01 -3.746297e-01 3.774664e-02 1.761724e+01 > Electronic dipole moment: 28 6.926614e+00 -1.474105e-01 1.487776e-02 6.928198e+00 1.760570e+01 -3.746802e-01 3.781550e-02 1.760973e+01 > Electronic dipole moment: 29 6.927402e+00 -1.476644e-01 1.478548e-02 6.928992e+00 1.760770e+01 -3.753256e-01 3.758094e-02 1.761174e+01 > Electronic dipole moment: 30 7.088924e+00 -2.021420e-01 -4.032855e-03 7.091807e+00 1.801825e+01 -5.137939e-01 -1.025050e-02 1.802558e+01 > Electronic dipole moment: 31 6.233582e+00 -1.408994e-01 9.058196e-03 6.235180e+00 1.584419e+01 -3.581306e-01 2.302364e-02 1.584825e+01 > Electronic dipole moment: 32 6.243537e+00 -1.364163e-01 9.832119e-03 6.245035e+00 1.586949e+01 -3.467357e-01 2.499076e-02 1.587330e+01 > Electronic dipole moment: 33 6.324661e+00 -2.447356e-01 -2.573632e-02 6.329446e+00 1.607569e+01 -6.220559e-01 -6.541522e-02 1.608785e+01 > Electronic dipole moment: 34 6.335417e+00 -2.399223e-01 -2.396983e-02 6.340004e+00 1.610303e+01 -6.098217e-01 -6.092523e-02 1.611469e+01 > Electronic dipole moment: 35 6.329610e+00 -3.596567e-01 6.019652e-03 6.339823e+00 1.608827e+01 -9.141562e-01 1.530043e-02 1.611423e+01 > Electronic dipole moment: 36 6.187071e+00 -4.623915e-01 1.678806e-03 6.204326e+00 1.572597e+01 -1.175282e+00 4.267100e-03 1.576983e+01 > Electronic dipole moment: 37 6.260677e+00 1.221553e-01 4.421456e-02 6.262025e+00 1.591306e+01 3.104878e-01 1.123822e-01 1.591648e+01 > Electronic dipole moment: 38 6.257503e+00 1.946951e-01 4.989210e-02 6.260730e+00 1.590499e+01 4.948656e-01 1.268131e-01 1.591319e+01 > Electronic dipole moment: 39 6.805346e+00 -1.391517e-01 1.330950e-02 6.806782e+00 1.729747e+01 -3.536884e-01 3.382939e-02 1.730112e+01 > Electronic dipole moment: 40 6.924188e+00 -1.570466e-01 1.410084e-02 6.925983e+00 1.759953e+01 -3.991728e-01 3.584077e-02 1.760410e+01 > Electronic dipole moment: 41 6.892663e+00 -1.492278e-01 1.246817e-02 6.894290e+00 1.751941e+01 -3.792993e-01 3.169094e-02 1.752354e+01 > Electronic dipole moment: 42 6.671008e+00 -1.273456e-01 6.743499e-03 6.672227e+00 1.695602e+01 -3.236802e-01 1.714027e-02 1.695911e+01 > Electronic dipole moment: 43 7.519156e+00 -1.582250e-01 1.710285e-02 7.520840e+00 1.911179e+01 -4.021679e-01 4.347112e-02 1.911607e+01 > Electronic dipole moment: 44 7.350092e+00 -1.570217e-01 1.570277e-02 7.351786e+00 1.868207e+01 -3.991094e-01 3.991246e-02 1.868638e+01 > Electronic dipole moment: 45 7.347519e+00 -1.446380e-01 1.342982e-02 7.348955e+00 1.867553e+01 -3.676332e-01 3.413522e-02 1.867918e+01 > Electronic dipole moment: 46 6.418323e+00 -1.461202e-01 8.718179e-03 6.419992e+00 1.631375e+01 -3.714006e-01 2.215941e-02 1.631800e+01 > Electronic dipole moment: 47 6.479658e+00 -2.468640e-01 -2.545123e-02 6.484409e+00 1.646965e+01 -6.274657e-01 -6.469058e-02 1.648173e+01 > Electronic dipole moment: 48 6.336274e+00 -4.827715e-01 -2.329834e-04 6.354639e+00 1.610521e+01 -1.227083e+00 -5.921850e-04 1.615189e+01 > Electronic dipole moment: 49 6.398645e+00 2.323101e-01 5.266316e-02 6.403077e+00 1.626374e+01 5.904736e-01 1.338564e-01 1.627500e+01 < Transition dipole moment: 0 -> 1 1.816002e-02 2.201292e-02 6.006687e-01 6.013462e-01 4.615817e-02 5.595129e-02 1.526748e+00 1.528470e+00 < Transition dipole moment: 0 -> 2 7.633253e-02 6.006544e-01 -1.887082e-02 6.057792e-01 1.940180e-01 1.526711e+00 -4.796486e-02 1.539737e+00 < Transition dipole moment: 0 -> 3 -4.760309e-03 -9.783772e-03 1.725650e-03 1.101638e-02 -1.209950e-02 -2.486787e-02 4.386165e-03 2.800085e-02 < Transition dipole moment: 0 -> 4 -1.355815e-03 3.713544e-02 -9.550730e-03 3.836790e-02 -3.446139e-03 9.438889e-02 -2.427554e-02 9.752149e-02 < Transition dipole moment: 0 -> 5 7.519027e-01 -6.411535e-02 -6.697046e-03 7.546611e-01 1.911147e+00 -1.629650e-01 -1.702220e-02 1.918158e+00 < Transition dipole moment: 0 -> 6 7.851075e-02 5.781276e-03 8.781135e-03 7.921155e-02 1.995545e-01 1.469454e-02 2.231942e-02 2.013357e-01 < Transition dipole moment: 0 -> 7 -1.421625e-03 -1.832990e-02 3.370881e-02 3.839649e-02 -3.613412e-03 -4.658996e-02 8.567927e-02 9.759415e-02 < Transition dipole moment: 0 -> 8 -1.173251e-03 -2.691986e-03 7.392701e-04 3.028172e-03 -2.982107e-03 -6.842348e-03 1.879038e-03 7.696848e-03 < Transition dipole moment: 0 -> 9 5.741234e-02 1.524906e-01 9.031831e-03 1.631904e-01 1.459276e-01 3.875924e-01 2.295663e-02 4.147888e-01 < Transition dipole moment: 0 -> 10 -3.602896e-02 -4.418831e-02 -1.144680e-01 1.278813e-01 -9.157649e-02 -1.123155e-01 -2.909487e-01 3.250418e-01 < Transition dipole moment: 0 -> 11 1.215621e-01 5.922387e-01 -5.955192e-02 6.075117e-01 3.089802e-01 1.505321e+00 -1.513659e-01 1.544141e+00 < Transition dipole moment: 0 -> 12 -1.172043e-02 -7.571266e-02 -7.308069e-01 7.348119e-01 -2.979036e-02 -1.924424e-01 -1.857526e+00 1.867706e+00 < Transition dipole moment: 0 -> 13 -6.572708e-01 -5.325660e-02 -3.157722e-02 6.601805e-01 -1.670616e+00 -1.353648e-01 -8.026131e-02 1.678012e+00 < Transition dipole moment: 0 -> 14 3.040647e-01 1.297747e-02 -4.508307e-02 3.076625e-01 7.728554e-01 3.298544e-02 -1.145897e-01 7.820002e-01 < Transition dipole moment: 0 -> 15 3.626951e-02 1.738186e-02 2.508315e-02 4.740012e-02 9.218793e-02 4.418030e-02 6.375503e-02 1.204791e-01 < Transition dipole moment: 0 -> 16 -5.637971e-02 3.237301e-02 -9.621118e-03 6.572099e-02 -1.433030e-01 8.228400e-02 -2.445445e-02 1.670461e-01 < Transition dipole moment: 0 -> 17 1.966879e-01 -1.011647e-02 3.542303e-03 1.969798e-01 4.999310e-01 -2.571350e-02 9.003639e-03 5.006728e-01 < Transition dipole moment: 0 -> 18 5.030278e-02 -4.389963e-02 -8.853060e-01 8.878199e-01 1.278569e-01 -1.115817e-01 -2.250224e+00 2.256614e+00 < Transition dipole moment: 0 -> 19 1.373652e-01 1.025575e-02 -4.272912e-02 1.442226e-01 3.491477e-01 2.606753e-02 -1.086066e-01 3.665774e-01 < Transition dipole moment: 0 -> 20 1.833845e-01 -9.572945e-01 6.564648e-02 9.769094e-01 4.661171e-01 -2.433200e+00 1.668567e-01 2.483057e+00 < Transition dipole moment: 0 -> 21 -1.219875e-02 8.049629e-03 4.249221e-03 1.522044e-02 -3.100613e-02 2.046012e-02 1.080045e-02 3.868652e-02 < Transition dipole moment: 0 -> 22 -3.536283e-02 9.601016e-05 7.548296e-03 3.615958e-02 -8.988336e-02 2.440335e-04 1.918586e-02 9.190851e-02 < Transition dipole moment: 0 -> 23 5.463187e-03 -5.923888e-02 8.626587e-01 8.647075e-01 1.388604e-02 -1.505702e-01 2.192660e+00 2.197868e+00 < Transition dipole moment: 0 -> 24 4.299134e-02 8.143660e-01 9.296786e-02 8.207821e-01 1.092731e-01 2.069912e+00 2.363008e-01 2.086221e+00 < Transition dipole moment: 0 -> 25 8.066258e-01 1.988667e-01 2.930515e-03 8.307838e-01 2.050239e+00 5.054687e-01 7.448628e-03 2.111642e+00 < Transition dipole moment: 0 -> 26 -1.914500e-02 7.024923e-02 -1.378324e-01 1.558822e-01 -4.866173e-02 1.785558e-01 -3.503352e-01 3.962131e-01 < Transition dipole moment: 0 -> 27 2.257493e-02 -8.859571e-02 1.346011e-01 1.627154e-01 5.737976e-02 -2.251879e-01 3.421220e-01 4.135813e-01 < Transition dipole moment: 0 -> 28 -9.458500e-02 3.175079e-01 4.293678e-01 5.423231e-01 -2.404111e-01 8.070248e-01 1.091344e+00 1.378448e+00 < Transition dipole moment: 0 -> 29 2.688823e-02 -9.961667e-02 6.733013e-01 6.811615e-01 6.834307e-02 -2.532004e-01 1.711361e+00 1.731340e+00 < Transition dipole moment: 0 -> 30 1.644205e-01 -7.693755e-01 7.793242e-02 7.905987e-01 4.179154e-01 -1.955558e+00 1.980845e-01 2.009502e+00 < Transition dipole moment: 0 -> 31 -9.062219e-03 -4.478920e-02 -2.130906e-01 2.179354e-01 -2.303387e-02 -1.138428e-01 -5.416225e-01 5.539365e-01 < Transition dipole moment: 0 -> 32 7.482343e-02 -1.862845e-02 -1.155606e-02 7.796863e-02 1.901822e-01 -4.734880e-02 -2.937259e-02 1.981765e-01 < Transition dipole moment: 0 -> 33 -7.056017e-03 3.621854e-03 2.353980e-03 8.273236e-03 -1.793461e-02 9.205837e-03 5.983223e-03 2.102847e-02 < Transition dipole moment: 0 -> 34 -1.683991e-03 2.554481e-03 2.367630e-03 3.868704e-03 -4.280280e-03 6.492844e-03 6.017917e-03 9.833267e-03 < Transition dipole moment: 0 -> 35 9.954716e-01 -1.821557e-02 -4.649152e-03 9.956491e-01 2.530237e+00 -4.629936e-02 -1.181697e-02 2.530688e+00 < Transition dipole moment: 0 -> 36 -8.461485e-03 -5.894984e-03 -3.490078e-03 1.088707e-02 -2.150695e-02 -1.498356e-02 -8.870895e-03 2.767217e-02 < Transition dipole moment: 0 -> 37 1.747083e-01 3.035987e-02 6.970318e-03 1.774635e-01 4.440644e-01 7.716711e-02 1.771678e-02 4.510674e-01 < Transition dipole moment: 0 -> 38 -1.376540e-02 2.117361e-02 2.287825e-01 2.301722e-01 -3.498816e-02 5.381796e-02 5.815072e-01 5.850395e-01 < Transition dipole moment: 0 -> 39 6.320460e-03 1.647900e-02 -2.052918e-01 2.060491e-01 1.606501e-02 4.188545e-02 -5.217998e-01 5.237247e-01 < Transition dipole moment: 0 -> 40 1.163611e-02 -5.958236e-02 -2.679928e-02 6.636006e-02 2.957605e-02 -1.514433e-01 -6.811699e-02 1.686705e-01 < Transition dipole moment: 0 -> 41 -3.803020e-02 3.269466e-01 -1.427425e-02 3.294603e-01 -9.666314e-02 8.310155e-01 -3.628154e-02 8.374048e-01 < Transition dipole moment: 0 -> 42 6.199524e-02 5.626028e-03 3.523620e-03 6.234964e-02 1.575762e-01 1.429994e-02 8.956150e-03 1.584770e-01 < Transition dipole moment: 0 -> 43 7.485521e-01 4.779958e-03 3.681053e-03 7.485764e-01 1.902630e+00 1.214944e-02 9.356305e-03 1.902692e+00 < Transition dipole moment: 0 -> 44 5.870452e-02 3.712041e-03 1.107456e-03 5.883219e-02 1.492120e-01 9.435068e-03 2.814873e-03 1.495365e-01 < Transition dipole moment: 0 -> 45 8.886961e-03 -2.111698e-03 -1.481154e-02 1.740169e-02 2.258841e-02 -5.367402e-03 -3.764718e-02 4.423070e-02 < Transition dipole moment: 0 -> 46 7.720233e-03 -1.588283e-03 -5.974635e-02 6.026401e-02 1.962288e-02 -4.037014e-03 -1.518601e-01 1.531759e-01 < Transition dipole moment: 0 -> 47 3.807372e-03 6.885691e-03 2.101261e-02 2.243744e-02 9.677377e-03 1.750168e-02 5.340874e-02 5.703029e-02 < Transition dipole moment: 0 -> 48 1.949550e-02 -5.988391e-02 7.544402e-04 6.298196e-02 4.955263e-02 -1.522098e-01 1.917596e-03 1.600842e-01 < Transition dipole moment: 0 -> 49 9.910273e-02 9.947454e-03 3.077606e-03 9.964825e-02 2.518941e-01 2.528391e-02 7.822497e-03 2.532806e-01 < Transition dipole moment: 1 -> 2 7.490420e-04 6.052664e-05 1.267102e-04 7.620911e-04 1.903875e-03 1.538434e-04 3.220653e-04 1.937043e-03 < Transition dipole moment: 1 -> 3 1.064107e-02 1.248118e-03 1.132455e-04 1.071462e-02 2.704691e-02 3.172399e-03 2.878413e-04 2.723384e-02 < Transition dipole moment: 1 -> 4 8.775697e-04 -2.514649e-05 3.522403e-05 8.786363e-04 2.230560e-03 -6.391601e-05 8.953058e-05 2.233271e-03 < Transition dipole moment: 1 -> 5 -6.146617e-04 -9.070547e-05 -3.638291e-05 6.223826e-04 -1.562314e-03 -2.305504e-04 -9.247614e-05 1.581939e-03 < Transition dipole moment: 1 -> 6 1.120008e-03 2.033648e-04 1.292060e-04 1.145631e-03 2.846777e-03 5.169018e-04 3.284089e-04 2.911903e-03 < Transition dipole moment: 1 -> 7 3.055369e-02 9.073662e-03 1.489555e-03 3.190733e-02 7.765974e-02 2.306295e-02 3.786071e-03 8.110037e-02 < Transition dipole moment: 1 -> 8 -1.776102e-02 5.447186e-03 -3.904459e-03 1.898342e-02 -4.514401e-02 1.384537e-02 -9.924146e-03 4.825106e-02 < Transition dipole moment: 1 -> 9 9.079341e-03 1.226015e-04 3.024853e-04 9.085206e-03 2.307739e-02 3.116220e-04 7.688410e-04 2.309229e-02 < Transition dipole moment: 1 -> 10 -4.960371e-02 -4.778249e-03 -1.851634e-04 4.983366e-02 -1.260801e-01 -1.214510e-02 -4.706386e-04 1.266646e-01 < Transition dipole moment: 1 -> 11 -2.488060e-03 1.249688e-04 3.918023e-05 2.491504e-03 -6.324018e-03 3.176390e-04 9.958623e-05 6.332773e-03 < Transition dipole moment: 1 -> 12 1.866434e-02 -1.842801e-03 6.540544e-05 1.875521e-02 4.744003e-02 -4.683934e-03 1.662441e-04 4.767099e-02 < Transition dipole moment: 1 -> 13 -1.189843e-02 -2.989250e-03 -4.789224e-04 1.227752e-02 -3.024279e-02 -7.597917e-03 -1.217299e-03 3.120635e-02 < Transition dipole moment: 1 -> 14 -1.818624e-02 -2.655836e-03 -7.828389e-04 1.839580e-02 -4.622482e-02 -6.750463e-03 -1.989778e-03 4.675748e-02 < Transition dipole moment: 1 -> 15 7.375464e-03 1.271044e-03 -7.552047e-04 7.522191e-03 1.874656e-02 3.230671e-03 -1.919539e-03 1.911951e-02 < Transition dipole moment: 1 -> 16 1.767234e-03 4.004179e-05 -2.164631e-04 1.780892e-03 4.491862e-03 1.017761e-04 -5.501945e-04 4.526577e-03 < Transition dipole moment: 1 -> 17 2.397797e-03 2.908779e-04 -2.188135e-04 2.425267e-03 6.094593e-03 7.393380e-04 -5.561685e-04 6.164415e-03 < Transition dipole moment: 1 -> 18 1.525844e-02 2.043819e-04 -8.131542e-05 1.526002e-02 3.878309e-02 5.194871e-04 -2.066832e-04 3.878712e-02 < Transition dipole moment: 1 -> 19 -7.327696e-04 -3.369217e-04 -4.543301e-04 9.256800e-04 -1.862515e-03 -8.563696e-04 -1.154792e-03 2.352844e-03 < Transition dipole moment: 1 -> 20 -8.030884e-04 -1.744098e-04 2.783985e-05 8.222803e-04 -2.041248e-03 -4.433055e-04 7.076185e-05 2.090028e-03 < Transition dipole moment: 1 -> 21 -3.650619e-03 -2.004901e-04 -2.915793e-05 3.656236e-03 -9.278949e-03 -5.095951e-04 -7.411207e-05 9.293227e-03 < Transition dipole moment: 1 -> 22 -8.247833e-04 2.167607e-07 -2.243725e-05 8.250885e-04 -2.096390e-03 5.509508e-07 -5.702980e-05 2.097166e-03 < Transition dipole moment: 1 -> 23 -1.133720e-02 -1.608521e-03 -3.600911e-04 1.145640e-02 -2.881628e-02 -4.088454e-03 -9.152605e-04 2.911926e-02 < Transition dipole moment: 1 -> 24 -1.419511e-03 -1.883529e-06 -1.250269e-04 1.425007e-03 -3.608037e-03 -4.787455e-06 -3.177868e-04 3.622008e-03 < Transition dipole moment: 1 -> 25 -1.614966e-04 1.989314e-04 1.073473e-04 2.778098e-04 -4.104836e-04 5.056332e-04 2.728498e-04 7.061223e-04 < Transition dipole moment: 1 -> 26 6.170401e-03 -1.405188e-03 -7.011029e-04 6.367098e-03 1.568360e-02 -3.571633e-03 -1.782026e-03 1.618355e-02 < Transition dipole moment: 1 -> 27 8.391456e-03 8.053572e-04 -9.776329e-06 8.430019e-03 2.132896e-02 2.047014e-03 -2.484895e-05 2.142698e-02 < Transition dipole moment: 1 -> 28 8.963549e-03 -1.808615e-04 3.202383e-04 8.971091e-03 2.278307e-02 -4.597043e-04 8.139647e-04 2.280224e-02 < Transition dipole moment: 1 -> 29 1.787893e-02 -1.374954e-03 3.650162e-04 1.793544e-02 4.544373e-02 -3.494784e-03 9.277788e-04 4.558735e-02 < Transition dipole moment: 1 -> 30 -6.455991e-04 -1.476037e-04 4.267907e-05 6.636313e-04 -1.640950e-03 -3.751714e-04 1.084794e-04 1.686783e-03 < Transition dipole moment: 1 -> 31 7.007148e-03 1.014177e-03 -5.026349e-05 7.080339e-03 1.781040e-02 2.577781e-03 -1.277571e-04 1.799643e-02 < Transition dipole moment: 1 -> 32 1.397970e-03 3.053451e-04 2.530735e-04 1.453135e-03 3.553287e-03 7.761100e-04 6.432487e-04 3.693503e-03 < Transition dipole moment: 1 -> 33 1.789323e-03 2.535227e-05 -3.066203e-05 1.789765e-03 4.548005e-03 6.443905e-05 -7.793513e-05 4.549129e-03 < Transition dipole moment: 1 -> 34 -3.534169e-04 -4.787947e-05 -7.948529e-05 3.653955e-04 -8.982963e-04 -1.216975e-04 -2.020315e-04 9.287428e-04 < Transition dipole moment: 1 -> 35 -1.609378e-03 -7.055170e-04 -5.359744e-05 1.758046e-03 -4.090632e-03 -1.793246e-03 -1.362311e-04 4.468507e-03 < Transition dipole moment: 1 -> 36 -7.796881e-04 -1.975286e-04 -1.700312e-04 8.220959e-04 -1.981770e-03 -5.020678e-04 -4.321762e-04 2.089560e-03 < Transition dipole moment: 1 -> 37 1.641039e-03 5.767108e-04 7.094361e-05 1.740873e-03 4.171106e-03 1.465853e-03 1.803207e-04 4.424858e-03 < Transition dipole moment: 1 -> 38 1.826452e-02 3.223501e-03 9.856166e-04 1.857297e-02 4.642380e-02 8.193325e-03 2.505188e-03 4.720779e-02 < Transition dipole moment: 1 -> 39 1.197668e-02 2.182300e-03 -6.703733e-04 1.219233e-02 3.044170e-02 5.546854e-03 -1.703919e-03 3.098981e-02 < Transition dipole moment: 1 -> 40 7.315074e-04 -3.356868e-04 7.451994e-05 8.082957e-04 1.859307e-03 -8.532310e-04 1.894108e-04 2.054483e-03 < Transition dipole moment: 1 -> 41 -3.885222e-04 8.998628e-05 -6.610919e-06 3.988618e-04 -9.875252e-04 2.287224e-04 -1.680328e-05 1.013806e-03 < Transition dipole moment: 1 -> 42 2.217444e-04 7.053856e-05 7.182751e-05 2.435271e-04 5.636182e-04 1.792912e-04 1.825674e-04 6.189844e-04 < Transition dipole moment: 1 -> 43 5.797461e-04 2.083699e-04 2.587937e-05 6.165981e-04 1.473568e-03 5.296235e-04 6.577880e-05 1.567236e-03 < Transition dipole moment: 1 -> 44 -2.577443e-04 -6.297597e-05 -6.386671e-05 2.729049e-04 -6.551209e-04 -1.600690e-04 -1.623330e-04 6.936551e-04 < Transition dipole moment: 1 -> 45 -1.272036e-02 -2.489305e-03 -4.379662e-04 1.296904e-02 -3.233193e-02 -6.327183e-03 -1.113199e-03 3.296402e-02 < Transition dipole moment: 1 -> 46 2.489308e-03 -3.854844e-05 -9.651948e-04 2.670158e-03 6.327192e-03 -9.798039e-05 -2.453281e-03 6.786866e-03 < Transition dipole moment: 1 -> 47 4.549270e-04 1.006618e-04 2.130276e-04 5.123203e-04 1.156309e-03 2.558568e-04 5.414623e-04 1.302189e-03 < Transition dipole moment: 1 -> 48 1.260628e-04 -2.475691e-04 2.339593e-05 2.788004e-04 3.204198e-04 -6.292580e-04 5.946655e-05 7.086400e-04 < Transition dipole moment: 1 -> 49 1.801138e-04 4.924309e-05 -1.583312e-05 1.873941e-04 4.578037e-04 1.251635e-04 -4.024379e-05 4.763084e-04 < Transition dipole moment: 2 -> 3 9.023625e-05 1.726127e-04 2.839423e-05 1.968348e-04 2.293577e-04 4.387378e-04 7.217094e-05 5.003044e-04 < Transition dipole moment: 2 -> 4 1.115574e-02 1.306876e-03 1.021260e-04 1.123249e-02 2.835506e-02 3.321748e-03 2.595785e-04 2.855015e-02 < Transition dipole moment: 2 -> 5 -1.687568e-03 -8.633140e-05 -1.786742e-04 1.699195e-03 -4.289370e-03 -2.194326e-04 -4.541446e-04 4.318923e-03 < Transition dipole moment: 2 -> 6 1.054967e-02 3.138006e-03 -1.172843e-05 1.100649e-02 2.681459e-02 7.976018e-03 -2.981070e-05 2.797570e-02 < Transition dipole moment: 2 -> 7 -3.343914e-03 -1.246178e-03 -6.606095e-04 3.629205e-03 -8.499384e-03 -3.167469e-03 -1.679102e-03 9.224520e-03 < Transition dipole moment: 2 -> 8 9.015944e-03 2.108118e-03 4.476973e-05 9.259234e-03 2.291625e-02 5.358302e-03 1.137933e-04 2.353463e-02 < Transition dipole moment: 2 -> 9 4.961787e-02 6.186443e-03 2.419702e-04 5.000264e-02 1.261161e-01 1.572437e-02 6.150271e-04 1.270941e-01 < Transition dipole moment: 2 -> 10 5.899830e-03 -4.225310e-04 1.653888e-05 5.914964e-03 1.499587e-02 -1.073967e-03 4.203764e-05 1.503434e-02 < Transition dipole moment: 2 -> 11 -2.538917e-02 -1.699222e-03 -5.357220e-04 2.545161e-02 -6.453285e-02 -4.318992e-03 -1.361670e-03 6.469155e-02 < Transition dipole moment: 2 -> 12 1.324592e-03 2.679822e-04 -5.338243e-05 1.352482e-03 3.366777e-03 6.811429e-04 -1.356846e-04 3.437667e-03 < Transition dipole moment: 2 -> 13 -8.319743e-03 2.454875e-03 -1.741629e-03 8.847474e-03 -2.114668e-02 6.239672e-03 -4.426779e-03 2.248804e-02 < Transition dipole moment: 2 -> 14 -8.206681e-04 -2.094446e-03 5.842078e-04 2.324113e-03 -2.085931e-03 -5.323553e-03 1.484908e-03 5.907307e-03 < Transition dipole moment: 2 -> 15 -5.721809e-04 -3.822279e-04 2.179978e-04 7.218118e-04 -1.454339e-03 -9.715266e-04 5.540952e-04 1.834663e-03 < Transition dipole moment: 2 -> 16 -2.435372e-02 -1.352363e-03 -3.597063e-04 2.439389e-02 -6.190098e-02 -3.437364e-03 -9.142824e-04 6.200309e-02 < Transition dipole moment: 2 -> 17 -1.032641e-02 -3.878765e-03 3.693849e-04 1.103703e-02 -2.624713e-02 -9.858840e-03 9.388829e-04 2.805335e-02 < Transition dipole moment: 2 -> 18 7.228815e-04 8.296024e-05 1.068660e-04 7.354321e-04 1.837382e-03 2.108639e-04 2.716264e-04 1.869282e-03 < Transition dipole moment: 2 -> 19 -1.107968e-02 -7.380809e-03 -9.960700e-05 1.331336e-02 -2.816174e-02 -1.876015e-02 -2.531758e-04 3.383919e-02 < Transition dipole moment: 2 -> 20 2.155238e-02 -7.146066e-04 1.197257e-03 2.159744e-02 5.478070e-02 -1.816349e-03 3.043125e-03 5.489522e-02 < Transition dipole moment: 2 -> 21 1.787456e-04 -1.540496e-04 -7.153752e-06 2.360772e-04 4.543262e-04 -3.915550e-04 -1.818303e-05 6.000485e-04 < Transition dipole moment: 2 -> 22 -3.547571e-03 -4.408638e-04 3.766361e-05 3.575058e-03 -9.017028e-03 -1.120564e-03 9.573137e-05 9.086893e-03 < Transition dipole moment: 2 -> 23 1.085545e-03 8.543465e-05 6.030953e-06 1.088918e-03 2.759180e-03 2.171533e-04 1.532916e-05 2.767755e-03 < Transition dipole moment: 2 -> 24 -6.882491e-03 1.847227e-03 -1.050669e-03 7.203113e-03 -1.749355e-02 4.695184e-03 -2.670536e-03 1.830849e-02 < Transition dipole moment: 2 -> 25 -2.731614e-03 2.479416e-03 3.462432e-05 3.689230e-03 -6.943072e-03 6.302049e-03 8.800627e-05 9.377090e-03 < Transition dipole moment: 2 -> 26 2.407793e-03 5.213091e-04 2.669514e-05 2.463726e-03 6.120001e-03 1.325036e-03 6.785229e-05 6.262167e-03 < Transition dipole moment: 2 -> 27 -2.471453e-03 5.565077e-05 -1.025185e-04 2.474204e-03 -6.281808e-03 1.414502e-04 -2.605761e-04 6.288801e-03 < Transition dipole moment: 2 -> 28 1.500742e-02 5.902436e-04 9.660679e-05 1.501933e-02 3.814507e-02 1.500250e-03 2.455500e-04 3.817535e-02 < Transition dipole moment: 2 -> 29 -7.511451e-03 -5.065354e-04 -5.991511e-05 7.528749e-03 -1.909221e-02 -1.287485e-03 -1.522891e-04 1.913618e-02 < Transition dipole moment: 2 -> 30 -9.997452e-03 1.641624e-03 -8.329679e-05 1.013168e-02 -2.541099e-02 4.172593e-03 -2.117194e-04 2.575216e-02 < Transition dipole moment: 2 -> 31 1.821125e-03 -1.124839e-04 -1.832084e-05 1.824687e-03 4.628839e-03 -2.859056e-04 -4.656693e-05 4.637894e-03 < Transition dipole moment: 2 -> 32 8.767829e-03 3.671928e-03 3.305611e-05 9.505733e-03 2.228560e-02 9.333111e-03 8.402026e-05 2.416117e-02 < Transition dipole moment: 2 -> 33 -1.524064e-03 -7.108667e-04 -1.207226e-05 1.681740e-03 -3.873785e-03 -1.806843e-03 -3.068464e-05 4.274557e-03 < Transition dipole moment: 2 -> 34 -8.595571e-04 -9.596352e-04 -4.741598e-05 1.289181e-03 -2.184777e-03 -2.439150e-03 -1.205194e-04 3.276771e-03 < Transition dipole moment: 2 -> 35 6.328585e-04 -1.409986e-03 -4.529521e-04 1.610508e-03 1.608566e-03 -3.583827e-03 -1.151290e-03 4.093503e-03 < Transition dipole moment: 2 -> 36 -6.018835e-03 -2.354788e-03 -4.379103e-05 6.463229e-03 -1.529836e-02 -5.985275e-03 -1.113057e-04 1.642789e-02 < Transition dipole moment: 2 -> 37 1.176462e-03 3.977731e-04 3.549279e-04 1.291612e-03 2.990270e-03 1.011039e-03 9.021369e-04 3.282950e-03 < Transition dipole moment: 2 -> 38 1.087848e-03 2.190026e-04 3.082665e-05 1.110101e-03 2.765034e-03 5.566493e-04 7.835354e-05 2.821597e-03 < Transition dipole moment: 2 -> 39 -1.850636e-03 -3.288049e-04 6.825890e-05 1.880858e-03 -4.703849e-03 -8.357389e-04 1.734969e-04 4.780665e-03 < Transition dipole moment: 2 -> 40 7.143366e-03 -6.900586e-04 1.714643e-04 7.178667e-03 1.815663e-02 -1.753954e-03 4.358188e-04 1.824635e-02 < Transition dipole moment: 2 -> 41 1.179811e-02 -2.295185e-03 -8.492692e-04 1.204926e-02 2.998782e-02 -5.833779e-03 -2.158627e-03 3.062617e-02 < Transition dipole moment: 2 -> 42 2.638419e-03 1.095903e-03 2.124210e-05 2.857046e-03 6.706194e-03 2.785508e-03 5.399204e-05 7.261887e-03 < Transition dipole moment: 2 -> 43 5.768172e-04 1.614342e-04 1.454338e-04 6.163847e-04 1.466123e-03 4.103249e-04 3.696558e-04 1.566694e-03 < Transition dipole moment: 2 -> 44 -2.060773e-03 -7.854332e-04 -1.558151e-05 2.205433e-03 -5.237965e-03 -1.996373e-03 -3.960425e-05 5.605653e-03 < Transition dipole moment: 2 -> 45 -6.399622e-04 -5.902041e-06 -8.411432e-05 6.454933e-04 -1.626622e-03 -1.500149e-05 -2.137973e-04 1.640681e-03 < Transition dipole moment: 2 -> 46 -2.455446e-03 -6.316972e-05 4.451962e-05 2.456662e-03 -6.241123e-03 -1.605614e-04 1.131576e-04 6.244213e-03 < Transition dipole moment: 2 -> 47 -6.081269e-03 1.168371e-03 -6.258262e-05 6.192805e-03 -1.545705e-02 2.969702e-03 -1.590692e-04 1.574054e-02 < Transition dipole moment: 2 -> 48 5.255494e-03 -1.741764e-03 2.150627e-04 5.540777e-03 1.335814e-02 -4.427122e-03 5.466350e-04 1.408325e-02 < Transition dipole moment: 2 -> 49 3.362203e-04 -3.257103e-05 2.980031e-05 3.391062e-04 8.545869e-04 -8.278733e-05 7.574484e-05 8.619221e-04 < Transition dipole moment: 3 -> 4 2.342655e-03 2.314115e-04 3.784864e-04 2.384289e-03 5.954435e-03 5.881896e-04 9.620167e-04 6.060259e-03 < Transition dipole moment: 3 -> 5 -4.961030e-04 -1.399819e-04 -5.797690e-05 5.187239e-04 -1.260968e-03 -3.557985e-04 -1.473626e-04 1.318465e-03 < Transition dipole moment: 3 -> 6 -2.503319e-03 -7.715144e-04 -8.003586e-05 2.620733e-03 -6.362802e-03 -1.960994e-03 -2.034309e-04 6.661241e-03 < Transition dipole moment: 3 -> 7 -8.852745e-03 -7.866785e-03 -3.956441e-03 1.248643e-02 -2.250144e-02 -1.999538e-02 -1.005627e-02 3.173733e-02 < Transition dipole moment: 3 -> 8 3.352076e-02 9.409178e-03 -1.155058e-03 3.483544e-02 8.520128e-02 2.391575e-02 -2.935864e-03 8.854287e-02 < Transition dipole moment: 3 -> 9 -2.615495e-03 -9.460789e-04 -2.230979e-04 2.790278e-03 -6.647927e-03 -2.404693e-03 -5.670583e-04 7.092182e-03 < Transition dipole moment: 3 -> 10 3.866464e-02 -1.901968e-03 4.833663e-04 3.871441e-02 9.827573e-02 -4.834321e-03 1.228595e-03 9.840223e-02 < Transition dipole moment: 3 -> 11 8.593102e-03 -9.994789e-04 5.440330e-05 8.651203e-03 2.184149e-02 -2.540423e-03 1.382794e-04 2.198917e-02 < Transition dipole moment: 3 -> 12 4.942640e-02 5.658141e-03 2.317229e-04 4.974974e-02 1.256294e-01 1.438156e-02 5.889811e-04 1.264513e-01 < Transition dipole moment: 3 -> 13 1.413478e-02 2.041257e-03 1.192842e-03 1.433115e-02 3.592705e-02 5.188358e-03 3.031904e-03 3.642615e-02 < Transition dipole moment: 3 -> 14 1.955757e-02 3.236181e-03 1.137075e-03 1.985609e-02 4.971039e-02 8.225552e-03 2.890156e-03 5.046915e-02 < Transition dipole moment: 3 -> 15 1.098784e-02 2.324883e-03 -1.020239e-03 1.127735e-02 2.792831e-02 5.909263e-03 -2.593189e-03 2.866417e-02 < Transition dipole moment: 3 -> 16 1.082057e-03 1.086054e-03 -1.151491e-04 1.537407e-03 2.750316e-03 2.760474e-03 -2.926799e-04 3.907699e-03 < Transition dipole moment: 3 -> 17 3.427646e-04 5.766979e-04 -1.632585e-04 6.904501e-04 8.712209e-04 1.465820e-03 -4.149618e-04 1.754950e-03 < Transition dipole moment: 3 -> 18 2.884817e-02 4.073103e-03 1.166339e-04 2.913453e-02 7.332475e-02 1.035280e-02 2.964538e-04 7.405259e-02 < Transition dipole moment: 3 -> 19 5.646989e-03 1.625945e-03 -7.499848e-05 5.876888e-03 1.435322e-02 4.132741e-03 -1.906272e-04 1.493756e-02 < Transition dipole moment: 3 -> 20 -1.802559e-03 -9.123071e-05 4.617688e-05 1.805457e-03 -4.581650e-03 -2.318854e-04 1.173700e-04 4.589015e-03 < Transition dipole moment: 3 -> 21 -2.125866e-02 -3.413701e-03 -5.045837e-04 2.153691e-02 -5.403414e-02 -8.676763e-03 -1.282524e-03 5.474138e-02 < Transition dipole moment: 3 -> 22 -1.545319e-03 -3.087887e-05 -1.491597e-04 1.552808e-03 -3.927810e-03 -7.848628e-05 -3.791261e-04 3.946845e-03 < Transition dipole moment: 3 -> 23 -6.842076e-03 -9.635025e-04 -5.875540e-05 6.909833e-03 -1.739083e-02 -2.448980e-03 -1.493414e-04 1.756305e-02 < Transition dipole moment: 3 -> 24 -2.918877e-04 -1.330436e-04 -2.998644e-05 3.221773e-04 -7.419046e-04 -3.381632e-04 -7.621795e-05 8.188932e-04 < Transition dipole moment: 3 -> 25 1.371328e-04 1.033863e-05 6.129686e-06 1.376586e-04 3.485570e-04 2.627817e-05 1.558011e-05 3.498932e-04 < Transition dipole moment: 3 -> 26 8.198960e-03 6.887385e-04 2.648257e-04 8.232098e-03 2.083968e-02 1.750599e-03 6.731200e-04 2.092391e-02 < Transition dipole moment: 3 -> 27 -6.622286e-03 2.690234e-03 -6.783291e-04 7.179983e-03 -1.683217e-02 6.837895e-03 -1.724141e-03 1.824970e-02 < Transition dipole moment: 3 -> 28 -7.087415e-03 -7.233186e-04 -1.708572e-04 7.126277e-03 -1.801442e-02 -1.838493e-03 -4.342757e-04 1.811319e-02 < Transition dipole moment: 3 -> 29 -5.917527e-03 -1.951915e-03 -9.440012e-05 6.231854e-03 -1.504086e-02 -4.961275e-03 -2.399412e-04 1.583980e-02 < Transition dipole moment: 3 -> 30 1.164096e-03 -4.722566e-04 7.909761e-05 1.258731e-03 2.958838e-03 -1.200357e-03 2.010461e-04 3.199375e-03 < Transition dipole moment: 3 -> 31 4.749245e-03 -4.251462e-04 -6.077299e-04 4.806809e-03 1.207138e-02 -1.080614e-03 -1.544696e-03 1.221769e-02 < Transition dipole moment: 3 -> 32 -5.278604e-04 -4.603533e-04 -3.128778e-05 7.010996e-04 -1.341687e-03 -1.170102e-03 -7.952562e-05 1.782018e-03 < Transition dipole moment: 3 -> 33 8.566918e-03 1.796431e-03 -3.090372e-05 8.753296e-03 2.177494e-02 4.566073e-03 -7.854944e-05 2.224866e-02 < Transition dipole moment: 3 -> 34 1.068805e-03 1.617140e-04 1.151215e-04 1.087083e-03 2.716633e-03 4.110361e-04 2.926097e-04 2.763090e-03 < Transition dipole moment: 3 -> 35 1.133627e-03 1.840495e-04 2.114789e-04 1.167779e-03 2.881393e-03 4.678072e-04 5.375260e-04 2.968198e-03 < Transition dipole moment: 3 -> 36 1.651624e-03 5.013076e-04 3.561376e-05 1.726395e-03 4.198010e-03 1.274197e-03 9.052116e-05 4.388059e-03 < Transition dipole moment: 3 -> 37 -1.552969e-03 -2.362231e-04 -1.902181e-04 1.582307e-03 -3.947253e-03 -6.004193e-04 -4.834862e-04 4.021824e-03 < Transition dipole moment: 3 -> 38 -1.598770e-02 -2.582335e-03 -7.756953e-04 1.621348e-02 -4.063670e-02 -6.563642e-03 -1.971621e-03 4.121055e-02 < Transition dipole moment: 3 -> 39 1.297076e-02 2.615660e-03 -7.082526e-04 1.325081e-02 3.296839e-02 6.648345e-03 -1.800199e-03 3.368020e-02 < Transition dipole moment: 3 -> 40 2.644660e-04 -1.885533e-04 3.636137e-05 3.268283e-04 6.722057e-04 -4.792547e-04 9.242140e-05 8.307149e-04 < Transition dipole moment: 3 -> 41 1.355275e-03 -1.553356e-04 -2.562693e-05 1.364389e-03 3.444767e-03 -3.948238e-04 -6.513718e-05 3.467932e-03 < Transition dipole moment: 3 -> 42 -7.054998e-04 -2.240190e-04 -1.003371e-05 7.402804e-04 -1.793202e-03 -5.693997e-04 -2.550315e-05 1.881606e-03 < Transition dipole moment: 3 -> 43 -6.417647e-04 -1.038328e-04 -7.936839e-05 6.549371e-04 -1.631204e-03 -2.639167e-04 -2.017344e-04 1.664684e-03 < Transition dipole moment: 3 -> 44 6.481014e-04 2.165306e-04 3.812188e-05 6.843787e-04 1.647310e-03 5.503661e-04 9.689618e-05 1.739518e-03 < Transition dipole moment: 3 -> 45 7.326160e-03 1.570576e-03 8.844427e-04 7.544638e-03 1.862124e-02 3.992006e-03 2.248029e-03 1.917656e-02 < Transition dipole moment: 3 -> 46 9.837498e-03 1.708751e-03 -2.578494e-04 9.988127e-03 2.500443e-02 4.343212e-03 -6.553880e-04 2.538729e-02 < Transition dipole moment: 3 -> 47 -2.693007e-03 -2.843873e-04 2.672701e-05 2.708113e-03 -6.844943e-03 -7.228405e-04 6.793330e-05 6.883339e-03 < Transition dipole moment: 3 -> 48 1.370360e-04 -1.617716e-04 4.015382e-05 2.157805e-04 3.483107e-04 -4.111825e-04 1.020608e-04 5.484595e-04 < Transition dipole moment: 3 -> 49 -1.967436e-04 -2.257899e-05 -2.693618e-05 1.998585e-04 -5.000725e-04 -5.739009e-05 -6.846496e-05 5.079897e-04 < Transition dipole moment: 4 -> 5 -3.154488e-04 2.430730e-04 -5.979739e-05 4.027011e-04 -8.017910e-04 6.178301e-04 -1.519898e-04 1.023564e-03 < Transition dipole moment: 4 -> 6 2.372185e-03 -9.582233e-04 -6.798414e-04 2.647194e-03 6.029493e-03 -2.435561e-03 -1.727985e-03 6.728498e-03 < Transition dipole moment: 4 -> 7 8.778690e-03 2.578762e-03 3.404615e-04 9.155945e-03 2.231321e-02 6.554561e-03 8.653669e-04 2.327209e-02 < Transition dipole moment: 4 -> 8 -2.147996e-03 7.293557e-04 -6.110651e-04 2.349308e-03 -5.459663e-03 1.853838e-03 -1.553173e-03 5.971346e-03 < Transition dipole moment: 4 -> 9 -2.858415e-02 3.874406e-04 5.315055e-04 2.859172e-02 -7.265368e-02 9.847760e-04 1.350952e-03 7.267291e-02 < Transition dipole moment: 4 -> 10 8.342485e-03 1.388044e-03 6.414083e-05 8.457413e-03 2.120449e-02 3.528057e-03 1.630298e-04 2.149660e-02 < Transition dipole moment: 4 -> 11 -6.689880e-02 -1.082868e-02 -6.006947e-04 6.777219e-02 -1.700398e-01 -2.752377e-02 -1.526814e-03 1.722598e-01 < Transition dipole moment: 4 -> 12 9.329185e-03 2.449212e-04 2.237779e-04 9.335082e-03 2.371243e-02 6.225278e-04 5.687868e-04 2.372742e-02 < Transition dipole moment: 4 -> 13 3.222421e-02 1.004928e-02 1.283167e-04 3.375506e-02 8.190578e-02 2.554273e-02 3.261485e-04 8.579682e-02 < Transition dipole moment: 4 -> 14 -1.203412e-02 -3.544625e-03 1.845547e-04 1.254665e-02 -3.058768e-02 -9.009541e-03 4.690912e-04 3.189040e-02 < Transition dipole moment: 4 -> 15 -4.575249e-03 -1.026822e-03 1.025668e-04 4.690180e-03 -1.162912e-02 -2.609922e-03 2.606990e-04 1.192125e-02 < Transition dipole moment: 4 -> 16 -1.096483e-03 -2.540931e-05 -2.069987e-04 1.116141e-03 -2.786983e-03 -6.458404e-05 -5.261384e-04 2.836947e-03 < Transition dipole moment: 4 -> 17 5.424987e-03 -4.144518e-03 6.047933e-05 6.827238e-03 1.378895e-02 -1.053432e-02 1.537232e-04 1.735311e-02 < Transition dipole moment: 4 -> 18 1.775524e-03 -5.629535e-04 5.869118e-05 1.863557e-03 4.512932e-03 -1.430885e-03 1.491781e-04 4.736691e-03 < Transition dipole moment: 4 -> 19 -2.225201e-02 3.510592e-03 1.893242e-03 2.260665e-02 -5.655897e-02 8.923036e-03 4.812143e-03 5.746038e-02 < Transition dipole moment: 4 -> 20 2.210390e-02 2.798530e-04 1.526841e-04 2.210620e-02 5.618252e-02 7.113156e-04 3.880843e-04 5.618836e-02 < Transition dipole moment: 4 -> 21 7.588158e-04 2.997279e-04 -2.869017e-05 8.163708e-04 1.928718e-03 7.618324e-04 -7.292317e-05 2.075008e-03 < Transition dipole moment: 4 -> 22 -1.015094e-02 1.282497e-03 -1.367799e-03 1.032265e-02 -2.580111e-02 3.259782e-03 -3.476600e-03 2.623757e-02 < Transition dipole moment: 4 -> 23 5.676932e-04 9.400134e-05 -1.055286e-05 5.755200e-04 1.442933e-03 2.389276e-04 -2.682269e-05 1.462826e-03 < Transition dipole moment: 4 -> 24 -5.859098e-03 -3.338132e-04 -1.124505e-04 5.869677e-03 -1.489234e-02 -8.484687e-04 -2.858207e-04 1.491923e-02 < Transition dipole moment: 4 -> 25 -3.901583e-03 -5.567218e-04 -3.881372e-05 3.941293e-03 -9.916836e-03 -1.415046e-03 -9.865466e-05 1.001777e-02 < Transition dipole moment: 4 -> 26 -2.580788e-03 -4.748034e-04 -1.309733e-04 2.627367e-03 -6.559709e-03 -1.206830e-03 -3.329011e-04 6.678102e-03 < Transition dipole moment: 4 -> 27 3.090910e-03 6.136745e-04 -2.739728e-05 3.151360e-03 7.856311e-03 1.559805e-03 -6.963696e-05 8.009961e-03 < Transition dipole moment: 4 -> 28 -2.123975e-03 -1.694670e-03 -1.974054e-04 2.724361e-03 -5.398607e-03 -4.307422e-03 -5.017545e-04 6.924637e-03 < Transition dipole moment: 4 -> 29 2.353986e-03 5.228179e-04 1.829832e-04 2.418279e-03 5.983237e-03 1.328871e-03 4.650971e-04 6.146653e-03 < Transition dipole moment: 4 -> 30 1.405650e-02 1.107046e-03 -1.182523e-05 1.410003e-02 3.572806e-02 2.813830e-03 -3.005675e-05 3.583871e-02 < Transition dipole moment: 4 -> 31 4.479692e-04 -1.205012e-04 3.228341e-05 4.650152e-04 1.138624e-03 -3.062835e-04 8.205627e-05 1.181951e-03 < Transition dipole moment: 4 -> 32 -5.615753e-03 -2.784921e-04 -5.578427e-04 5.650259e-03 -1.427382e-02 -7.078563e-04 -1.417895e-03 1.436153e-02 < Transition dipole moment: 4 -> 33 1.022859e-03 2.289956e-05 1.718076e-04 1.037441e-03 2.599850e-03 5.820490e-05 4.366914e-04 2.636912e-03 < Transition dipole moment: 4 -> 34 3.233822e-03 -1.523182e-03 7.057766e-04 3.643599e-03 8.219558e-03 -3.871544e-03 1.793905e-03 9.261106e-03 < Transition dipole moment: 4 -> 35 1.238592e-02 3.886880e-03 -3.147100e-05 1.298152e-02 3.148188e-02 9.879466e-03 -7.999132e-05 3.299574e-02 < Transition dipole moment: 4 -> 36 9.887025e-04 1.869911e-04 4.848849e-04 1.116965e-03 2.513032e-03 4.752842e-04 1.232455e-03 2.839043e-03 < Transition dipole moment: 4 -> 37 -1.019228e-02 -2.948546e-03 -1.098566e-05 1.061021e-02 -2.590620e-02 -7.494457e-03 -2.792277e-05 2.696848e-02 < Transition dipole moment: 4 -> 38 -1.284936e-03 -2.069967e-04 -4.960460e-05 1.302447e-03 -3.265983e-03 -5.261332e-04 -1.260824e-04 3.310492e-03 < Transition dipole moment: 4 -> 39 -1.544689e-03 -4.628026e-04 7.474172e-05 1.614261e-03 -3.926210e-03 -1.176327e-03 1.899745e-04 4.103043e-03 < Transition dipole moment: 4 -> 40 1.150812e-02 -2.012866e-03 8.941169e-04 1.171700e-02 2.925074e-02 -5.116196e-03 2.272619e-03 2.978164e-02 < Transition dipole moment: 4 -> 41 -6.522089e-03 6.277916e-04 8.071705e-05 6.552731e-03 -1.657750e-02 1.595687e-03 2.051623e-04 1.665538e-02 < Transition dipole moment: 4 -> 42 -7.828083e-05 -1.025599e-04 -2.265532e-04 2.607159e-04 -1.989701e-04 -2.606813e-04 -5.758409e-04 6.626739e-04 < Transition dipole moment: 4 -> 43 -3.862891e-03 -1.127262e-03 -3.633482e-05 4.024173e-03 -9.818492e-03 -2.865214e-03 -9.235393e-05 1.022843e-02 < Transition dipole moment: 4 -> 44 -3.080952e-04 1.784214e-04 2.291782e-04 4.234141e-04 -7.831002e-04 4.535021e-04 5.825130e-04 1.076212e-03 < Transition dipole moment: 4 -> 45 1.054354e-03 2.276352e-04 1.818822e-05 1.078801e-03 2.679902e-03 5.785910e-04 4.622984e-05 2.742039e-03 < Transition dipole moment: 4 -> 46 9.099915e-04 -1.567612e-04 3.245581e-05 9.239654e-04 2.312968e-03 -3.984473e-04 8.249445e-05 2.348486e-03 < Transition dipole moment: 4 -> 47 5.711073e-03 -3.305382e-04 -1.777031e-04 5.723390e-03 1.451610e-02 -8.401444e-04 -4.516763e-04 1.454741e-02 < Transition dipole moment: 4 -> 48 6.661551e-03 -7.907098e-04 9.710852e-06 6.708321e-03 1.693198e-02 -2.009784e-03 2.468253e-05 1.705086e-02 < Transition dipole moment: 4 -> 49 -1.827681e-03 -5.520652e-04 -2.522582e-06 1.909240e-03 -4.645502e-03 -1.403210e-03 -6.411764e-06 4.852806e-03 < Transition dipole moment: 5 -> 6 3.073166e-03 -1.626966e-04 2.728698e-05 3.077591e-03 7.811211e-03 -4.135335e-04 6.935660e-05 7.822457e-03 < Transition dipole moment: 5 -> 7 -3.827678e-04 -5.615218e-04 7.490857e-05 6.836879e-04 -9.728988e-04 -1.427246e-03 1.903986e-04 1.737762e-03 < Transition dipole moment: 5 -> 8 5.118433e-05 -9.866940e-04 3.090409e-04 1.035225e-03 1.300976e-04 -2.507927e-03 7.855039e-04 2.631281e-03 < Transition dipole moment: 5 -> 9 8.293691e-04 2.086945e-03 1.902002e-04 2.253745e-03 2.108047e-03 5.304485e-03 4.834408e-04 5.728450e-03 < Transition dipole moment: 5 -> 10 -3.797998e-04 1.725707e-05 -2.412399e-04 4.502692e-04 -9.653550e-04 4.386309e-05 -6.131708e-04 1.144470e-03 < Transition dipole moment: 5 -> 11 1.058324e-02 -2.390849e-04 7.213676e-04 1.061049e-02 2.689991e-02 -6.076934e-04 1.833534e-03 2.696917e-02 < Transition dipole moment: 5 -> 12 -5.614789e-03 -8.259471e-04 -2.515183e-04 5.680784e-03 -1.427137e-02 -2.099349e-03 -6.392958e-04 1.443912e-02 < Transition dipole moment: 5 -> 13 5.874024e-03 -5.564236e-04 1.382646e-03 6.060155e-03 1.493028e-02 -1.414288e-03 3.514337e-03 1.540338e-02 < Transition dipole moment: 5 -> 14 7.386835e-04 9.866202e-04 -3.639180e-04 1.285111e-03 1.877547e-03 2.507739e-03 -9.249874e-04 3.266426e-03 < Transition dipole moment: 5 -> 15 -2.244469e-04 1.075854e-04 5.323122e-06 2.489565e-04 -5.704873e-04 2.734548e-04 1.353003e-05 6.327846e-04 < Transition dipole moment: 5 -> 16 1.653735e-03 -1.504703e-03 3.430869e-04 2.262007e-03 4.203375e-03 -3.824574e-03 8.720400e-04 5.749450e-03 < Transition dipole moment: 5 -> 17 -6.317324e-03 4.389685e-04 -4.460691e-04 6.348248e-03 -1.605704e-02 1.115747e-03 -1.133795e-03 1.613564e-02 < Transition dipole moment: 5 -> 18 -8.931359e-04 -2.484535e-04 -2.398111e-04 9.575647e-04 -2.270125e-03 -6.315060e-04 -6.095391e-04 2.433887e-03 < Transition dipole moment: 5 -> 19 -1.715628e-02 1.150595e-03 1.738152e-04 1.719569e-02 -4.360691e-02 2.924522e-03 4.417943e-04 4.370710e-02 < Transition dipole moment: 5 -> 20 -8.787510e-03 5.894123e-05 -1.077972e-03 8.853577e-03 -2.233563e-02 1.498137e-04 -2.739933e-03 2.250355e-02 < Transition dipole moment: 5 -> 21 5.944763e-05 6.845698e-05 3.868892e-07 9.066713e-05 1.511008e-04 1.740003e-04 9.833745e-07 2.304529e-04 < Transition dipole moment: 5 -> 22 3.421425e-04 -3.322361e-04 1.420063e-05 4.771205e-04 8.696396e-04 -8.444600e-04 3.609441e-05 1.212719e-03 < Transition dipole moment: 5 -> 23 2.518777e-04 7.075875e-05 -5.807002e-05 2.679950e-04 6.402095e-04 1.798508e-04 -1.475993e-04 6.811755e-04 < Transition dipole moment: 5 -> 24 2.771589e-03 -5.094474e-04 1.590678e-04 2.822507e-03 7.044678e-03 -1.294887e-03 4.043102e-04 7.174098e-03 < Transition dipole moment: 5 -> 25 -1.093566e-02 -8.864157e-04 -1.165224e-04 1.097214e-02 -2.779568e-02 -2.253044e-03 -2.961704e-04 2.788842e-02 < Transition dipole moment: 5 -> 26 -9.026406e-04 -1.122543e-04 1.213984e-05 9.096750e-04 -2.294284e-03 -2.853221e-04 3.085640e-05 2.312164e-03 < Transition dipole moment: 5 -> 27 -1.161418e-05 3.925200e-05 2.902840e-05 5.018224e-05 -2.952031e-05 9.976866e-05 7.378286e-05 1.275506e-04 < Transition dipole moment: 5 -> 28 -4.459392e-03 -1.695924e-03 -1.172653e-04 4.772429e-03 -1.133464e-02 -4.310610e-03 -2.980588e-04 1.213031e-02 < Transition dipole moment: 5 -> 29 8.061101e-04 7.970037e-04 -1.060543e-05 1.133641e-03 2.048928e-03 2.025782e-03 -2.695631e-05 2.881427e-03 < Transition dipole moment: 5 -> 30 -2.504790e-03 -6.278249e-04 2.156764e-04 2.591265e-03 -6.366542e-03 -1.595772e-03 5.481948e-04 6.586339e-03 < Transition dipole moment: 5 -> 31 -7.595223e-04 -5.337091e-05 -7.894013e-05 7.654764e-04 -1.930514e-03 -1.356554e-04 -2.006458e-04 1.945647e-03 < Transition dipole moment: 5 -> 32 -4.951491e-03 -9.230873e-04 -8.064691e-05 5.037446e-03 -1.258544e-02 -2.346254e-03 -2.049840e-04 1.280391e-02 < Transition dipole moment: 5 -> 33 6.957920e-04 1.622204e-04 8.306483e-07 7.144527e-04 1.768527e-03 4.123233e-04 2.111298e-06 1.815958e-03 < Transition dipole moment: 5 -> 34 7.715577e-04 8.877687e-05 1.013593e-05 7.767144e-04 1.961104e-03 2.256483e-04 2.576298e-05 1.974212e-03 < Transition dipole moment: 5 -> 35 -5.852161e-03 -1.081218e-03 -2.703545e-04 5.957341e-03 -1.487471e-02 -2.748184e-03 -6.871728e-04 1.514205e-02 < Transition dipole moment: 5 -> 36 4.519196e-04 4.478546e-04 3.787901e-05 6.373695e-04 1.148665e-03 1.138333e-03 9.627887e-05 1.620032e-03 < Transition dipole moment: 5 -> 37 1.460665e-03 6.959481e-04 8.953564e-05 1.620464e-03 3.712640e-03 1.768924e-03 2.275769e-04 4.118808e-03 < Transition dipole moment: 5 -> 38 -6.501062e-04 -1.112609e-04 -5.893188e-06 6.595845e-04 -1.652405e-03 -2.827970e-04 -1.497899e-05 1.676497e-03 < Transition dipole moment: 5 -> 39 -6.117335e-05 -1.720610e-05 -2.250638e-06 6.358691e-05 -1.554872e-04 -4.373356e-05 -5.720554e-06 1.616218e-04 < Transition dipole moment: 5 -> 40 -6.143154e-04 2.131719e-05 -1.155015e-05 6.147936e-04 -1.561434e-03 5.418290e-05 -2.935756e-05 1.562650e-03 < Transition dipole moment: 5 -> 41 -1.682878e-03 3.297964e-04 1.533926e-04 1.721735e-03 -4.277449e-03 8.382591e-04 3.898851e-04 4.376215e-03 < Transition dipole moment: 5 -> 42 1.965049e-04 -1.952408e-04 -2.697419e-05 2.783177e-04 4.994658e-04 -4.962526e-04 -6.856156e-05 7.074132e-04 < Transition dipole moment: 5 -> 43 2.478856e-04 1.473466e-04 -4.022973e-05 2.911644e-04 6.300626e-04 3.745177e-04 -1.022538e-04 7.400663e-04 < Transition dipole moment: 5 -> 44 -4.256173e-04 1.021462e-04 -3.063131e-06 4.377137e-04 -1.081811e-03 2.596297e-04 -7.785703e-06 1.112558e-03 < Transition dipole moment: 5 -> 45 -2.191580e-05 -3.897981e-06 -3.392204e-06 2.251674e-05 -5.570441e-05 -9.907681e-06 -8.622123e-06 5.723185e-05 < Transition dipole moment: 5 -> 46 3.333677e-05 -4.358170e-06 -6.265744e-06 3.419932e-05 8.473363e-05 -1.107737e-05 -1.592594e-05 8.692602e-05 < Transition dipole moment: 5 -> 47 1.903109e-04 -1.131390e-05 -1.919791e-06 1.906566e-04 4.837222e-04 -2.875708e-05 -4.879623e-06 4.846008e-04 < Transition dipole moment: 5 -> 48 -1.566589e-04 7.323815e-06 -1.502481e-05 1.575480e-04 -3.981872e-04 1.861528e-05 -3.818927e-05 4.004473e-04 < Transition dipole moment: 5 -> 49 9.157641e-04 -6.531056e-04 -2.127378e-04 1.144739e-03 2.327641e-03 -1.660029e-03 -5.407257e-04 2.909638e-03 < Transition dipole moment: 6 -> 7 3.865484e-03 4.537711e-04 2.316945e-04 3.898918e-03 9.825083e-03 1.153371e-03 5.889088e-04 9.910062e-03 < Transition dipole moment: 6 -> 8 -4.949087e-03 7.035666e-04 1.893782e-05 4.998882e-03 -1.257933e-02 1.788288e-03 4.813515e-05 1.270589e-02 < Transition dipole moment: 6 -> 9 -2.824665e-03 -1.067370e-02 -3.082493e-03 1.146335e-02 -7.179583e-03 -2.712985e-02 -7.834918e-03 2.913694e-02 < Transition dipole moment: 6 -> 10 1.930804e-02 6.385958e-03 2.143773e-04 2.033782e-02 4.907615e-02 1.623149e-02 5.448929e-04 5.169358e-02 < Transition dipole moment: 6 -> 11 -7.780962e-02 -1.976261e-02 1.011097e-03 8.028649e-02 -1.977724e-01 -5.023154e-02 2.569952e-03 2.040679e-01 < Transition dipole moment: 6 -> 12 8.188629e-03 1.517136e-03 8.627259e-04 8.372553e-03 2.081342e-02 3.856177e-03 2.192831e-03 2.128091e-02 < Transition dipole moment: 6 -> 13 9.897487e-02 6.622366e-03 3.853733e-04 9.919692e-02 2.515691e-01 1.683238e-02 9.795215e-04 2.521335e-01 < Transition dipole moment: 6 -> 14 -3.957673e-02 -4.424357e-03 -8.666067e-04 3.983269e-02 -1.005940e-01 -1.124560e-02 -2.202695e-03 1.012446e-01 < Transition dipole moment: 6 -> 15 -7.367671e-03 -2.476845e-04 1.906626e-04 7.374299e-03 -1.872676e-02 -6.295513e-04 4.846160e-04 1.874360e-02 < Transition dipole moment: 6 -> 16 1.965152e-02 -2.683528e-03 -9.542761e-04 1.985685e-02 4.994920e-02 -6.820849e-03 -2.425529e-03 5.047108e-02 < Transition dipole moment: 6 -> 17 -1.020575e-02 -2.482171e-03 -1.069770e-03 1.055760e-02 -2.594044e-02 -6.309052e-03 -2.719084e-03 2.683476e-02 < Transition dipole moment: 6 -> 18 -6.019075e-03 6.689365e-04 4.963351e-04 6.076438e-03 -1.529897e-02 1.700267e-03 1.261558e-03 1.544477e-02 < Transition dipole moment: 6 -> 19 5.212713e-02 -1.192924e-02 -5.381587e-03 5.374482e-02 1.324940e-01 -3.032111e-02 -1.367863e-02 1.366057e-01 < Transition dipole moment: 6 -> 20 6.225286e-03 5.286137e-03 -1.104558e-04 8.167597e-03 1.582310e-02 1.343602e-02 -2.807506e-04 2.075996e-02 < Transition dipole moment: 6 -> 21 2.462671e-03 1.685034e-04 -1.315463e-04 2.471931e-03 6.259486e-03 4.282931e-04 -3.343573e-04 6.283024e-03 < Transition dipole moment: 6 -> 22 -4.735654e-04 3.891886e-04 4.151891e-04 7.403471e-04 -1.203683e-03 9.892188e-04 1.055306e-03 1.881775e-03 < Transition dipole moment: 6 -> 23 5.695357e-04 3.169969e-04 -4.865494e-05 6.536247e-04 1.447616e-03 8.057259e-04 -1.236686e-04 1.661349e-03 < Transition dipole moment: 6 -> 24 -4.030135e-03 -1.794208e-03 7.962921e-05 4.412200e-03 -1.024358e-02 -4.560422e-03 2.023973e-04 1.121470e-02 < Transition dipole moment: 6 -> 25 4.981819e-03 1.514289e-04 6.404279e-05 4.984531e-03 1.266252e-02 3.848941e-04 1.627806e-04 1.266942e-02 < Transition dipole moment: 6 -> 26 8.855054e-04 -4.861816e-04 6.437835e-05 1.012244e-03 2.250731e-03 -1.235751e-03 1.636335e-04 2.572867e-03 < Transition dipole moment: 6 -> 27 2.547769e-03 -1.467118e-04 4.552333e-07 2.551990e-03 6.475784e-03 -3.729042e-04 1.157088e-06 6.486512e-03 < Transition dipole moment: 6 -> 28 -1.768174e-02 4.618102e-04 -9.962028e-05 1.768805e-02 -4.494252e-02 1.173805e-03 -2.532096e-04 4.495856e-02 < Transition dipole moment: 6 -> 29 8.704745e-03 -5.491380e-04 -8.482402e-05 8.722461e-03 2.212526e-02 -1.395770e-03 -2.156012e-04 2.217029e-02 < Transition dipole moment: 6 -> 30 9.271736e-04 2.478264e-03 8.155544e-06 2.646036e-03 2.356641e-03 6.299119e-03 2.072933e-05 6.725554e-03 < Transition dipole moment: 6 -> 31 -2.416752e-03 4.214047e-05 -4.227157e-05 2.417489e-03 -6.142773e-03 1.071104e-04 -1.074436e-04 6.144646e-03 < Transition dipole moment: 6 -> 32 -6.983082e-03 7.806264e-04 1.219745e-03 7.131661e-03 -1.774923e-02 1.984155e-03 3.100284e-03 1.812688e-02 < Transition dipole moment: 6 -> 33 1.381633e-03 -2.540808e-04 -2.092208e-04 1.420296e-03 3.511762e-03 -6.458091e-04 -5.317864e-04 3.610033e-03 < Transition dipole moment: 6 -> 34 1.476888e-03 2.028904e-04 -4.321410e-04 1.552131e-03 3.753876e-03 5.156960e-04 -1.098393e-03 3.945123e-03 < Transition dipole moment: 6 -> 35 2.776834e-02 2.598412e-03 2.094479e-04 2.789043e-02 7.058009e-02 6.604505e-03 5.323635e-04 7.089042e-02 < Transition dipole moment: 6 -> 36 5.386709e-03 -1.277534e-03 -8.096059e-04 5.595014e-03 1.369165e-02 -3.247168e-03 -2.057813e-03 1.422111e-02 < Transition dipole moment: 6 -> 37 -2.349639e-02 -2.255409e-03 -1.652436e-04 2.360497e-02 -5.972188e-02 -5.732680e-03 -4.200074e-04 5.999786e-02 < Transition dipole moment: 6 -> 38 1.751195e-03 1.337621e-04 -5.851825e-06 1.756306e-03 4.451095e-03 3.399895e-04 -1.487386e-05 4.464085e-03 < Transition dipole moment: 6 -> 39 -5.492228e-04 -9.829041e-05 2.113943e-05 5.583489e-04 -1.395985e-03 -2.498294e-04 5.373107e-05 1.419182e-03 < Transition dipole moment: 6 -> 40 -1.944952e-03 4.733782e-04 -2.911841e-04 2.022798e-03 -4.943575e-03 1.203208e-03 -7.401164e-04 5.141441e-03 < Transition dipole moment: 6 -> 41 8.763831e-04 -8.853044e-04 -6.753354e-05 1.247546e-03 2.227544e-03 -2.250220e-03 -1.716532e-04 3.170947e-03 < Transition dipole moment: 6 -> 42 -3.576555e-03 8.744624e-04 5.529405e-04 3.723194e-03 -9.090697e-03 2.222662e-03 1.405435e-03 9.463416e-03 < Transition dipole moment: 6 -> 43 -9.582848e-03 -8.579141e-04 -4.812989e-05 9.621294e-03 -2.435717e-02 -2.180600e-03 -1.223340e-04 2.445490e-02 < Transition dipole moment: 6 -> 44 4.342540e-03 -1.810657e-04 -1.678332e-04 4.349553e-03 1.103764e-02 -4.602231e-04 -4.265896e-04 1.105546e-02 < Transition dipole moment: 6 -> 45 -6.086194e-04 -3.958827e-05 -1.161293e-05 6.100161e-04 -1.546957e-03 -1.006234e-04 -2.951713e-05 1.550507e-03 < Transition dipole moment: 6 -> 46 -7.595679e-04 -2.241790e-05 3.086907e-05 7.605254e-04 -1.930629e-03 -5.698064e-05 7.846137e-05 1.933063e-03 < Transition dipole moment: 6 -> 47 -1.696660e-03 1.369001e-04 9.178244e-05 1.704647e-03 -4.312481e-03 3.479655e-04 2.332877e-04 4.332781e-03 < Transition dipole moment: 6 -> 48 -3.113682e-04 4.910386e-04 2.071625e-05 5.818060e-04 -7.914191e-04 1.248096e-03 5.265546e-05 1.478804e-03 < Transition dipole moment: 6 -> 49 -4.403675e-03 -4.770552e-04 -4.128247e-05 4.429632e-03 -1.119303e-02 -1.212554e-03 -1.049296e-04 1.125900e-02 < Transition dipole moment: 7 -> 8 2.378488e-01 4.069823e-02 2.825567e-03 2.413221e-01 6.045514e-01 1.034446e-01 7.181877e-03 6.133798e-01 < Transition dipole moment: 7 -> 9 3.111566e-02 1.591176e-02 3.222307e-03 3.509632e-02 7.908814e-02 4.044366e-02 8.190288e-03 8.920597e-02 < Transition dipole moment: 7 -> 10 1.012055e-02 6.396808e-02 2.749773e-02 7.035955e-02 2.572388e-02 1.625907e-01 6.989227e-02 1.788362e-01 < Transition dipole moment: 7 -> 11 1.976099e-02 1.371225e-02 6.637764e-03 2.495160e-02 5.022744e-02 3.485308e-02 1.687152e-02 6.342067e-02 < Transition dipole moment: 7 -> 12 1.979711e-01 5.122339e-02 4.600921e-03 2.045423e-01 5.031925e-01 1.301969e-01 1.169438e-02 5.198948e-01 < Transition dipole moment: 7 -> 13 2.475163e-02 -1.709825e-03 8.126696e-04 2.482393e-02 6.291239e-02 -4.345944e-03 2.065600e-03 6.309614e-02 < Transition dipole moment: 7 -> 14 -1.363025e-02 7.600033e-03 2.272715e-03 1.577052e-02 -3.464464e-02 1.931736e-02 5.776667e-03 4.008468e-02 < Transition dipole moment: 7 -> 15 -6.527793e-03 -4.517642e-03 -1.726478e-03 8.124156e-03 -1.659200e-02 -1.148270e-02 -4.388271e-03 2.064955e-02 < Transition dipole moment: 7 -> 16 -4.472493e-03 -3.149942e-03 -6.916539e-04 5.513957e-03 -1.136795e-02 -8.006356e-03 -1.758009e-03 1.401508e-02 < Transition dipole moment: 7 -> 17 -9.763346e-03 -1.480413e-03 -8.299936e-04 9.909765e-03 -2.481596e-02 -3.762834e-03 -2.109634e-03 2.518812e-02 < Transition dipole moment: 7 -> 18 6.110586e-02 1.603491e-02 2.250603e-03 6.321479e-02 1.553156e-01 4.075668e-02 5.720464e-03 1.606760e-01 < Transition dipole moment: 7 -> 19 -4.722670e-03 2.280713e-03 8.887086e-05 5.245299e-03 -1.200383e-02 5.796996e-03 2.258872e-04 1.333222e-02 < Transition dipole moment: 7 -> 20 -1.005433e-02 -2.402843e-03 -1.275975e-03 1.041592e-02 -2.555557e-02 -6.107420e-03 -3.243205e-03 2.647463e-02 < Transition dipole moment: 7 -> 21 -3.077076e-03 6.009392e-03 2.210996e-03 7.104203e-03 -7.821149e-03 1.527435e-02 5.619792e-03 1.805709e-02 < Transition dipole moment: 7 -> 22 -3.778347e-03 -1.076442e-03 -1.141350e-04 3.930352e-03 -9.603603e-03 -2.736044e-03 -2.901022e-04 9.989959e-03 < Transition dipole moment: 7 -> 23 -2.392478e-02 -5.292344e-03 -6.302406e-04 2.451125e-02 -6.081074e-02 -1.345180e-02 -1.601912e-03 6.230139e-02 < Transition dipole moment: 7 -> 24 1.215605e-03 3.023560e-04 3.365691e-04 1.297071e-03 3.089760e-03 7.685124e-04 8.554735e-04 3.296826e-03 < Transition dipole moment: 7 -> 25 9.680290e-03 -9.835658e-04 1.726116e-04 9.731660e-03 2.460485e-02 -2.499975e-03 4.387351e-04 2.473542e-02 < Transition dipole moment: 7 -> 26 2.513579e-02 -9.766461e-04 1.591222e-03 2.520503e-02 6.388881e-02 -2.482387e-03 4.044484e-03 6.406481e-02 < Transition dipole moment: 7 -> 27 3.792137e-02 -1.144044e-02 -1.749635e-03 3.964814e-02 9.638652e-02 -2.907870e-02 -4.447129e-03 1.007755e-01 < Transition dipole moment: 7 -> 28 6.027548e-04 -1.187049e-03 -9.089898e-04 1.612036e-03 1.532050e-03 -3.017178e-03 -2.310422e-03 4.097389e-03 < Transition dipole moment: 7 -> 29 -1.164175e-02 -1.697647e-03 -9.189632e-04 1.180071e-02 -2.959038e-02 -4.314990e-03 -2.335772e-03 2.999442e-02 < Transition dipole moment: 7 -> 30 1.511087e-03 -9.276298e-04 -2.268227e-04 1.787549e-03 3.840801e-03 -2.357800e-03 -5.765259e-04 4.543496e-03 < Transition dipole moment: 7 -> 31 -3.036639e-02 1.542882e-02 -2.361226e-03 3.414295e-02 -7.718367e-02 3.921614e-02 -6.001639e-03 8.678275e-02 < Transition dipole moment: 7 -> 32 -6.246609e-04 2.784889e-04 -2.152692e-04 7.170063e-04 -1.587730e-03 7.078482e-04 -5.471600e-04 1.822449e-03 < Transition dipole moment: 7 -> 33 3.414416e-04 -1.319369e-03 -9.324267e-04 1.651283e-03 8.678582e-04 -3.353501e-03 -2.369993e-03 4.197143e-03 < Transition dipole moment: 7 -> 34 6.998879e-04 -7.047189e-05 -4.719492e-05 7.050083e-04 1.778938e-03 -1.791217e-04 -1.199576e-04 1.791953e-03 < Transition dipole moment: 7 -> 35 -7.546215e-04 3.990078e-04 -4.155288e-05 8.546271e-04 -1.918057e-03 1.014177e-03 -1.056169e-04 2.172246e-03 < Transition dipole moment: 7 -> 36 -9.533488e-04 -1.371777e-04 -8.772816e-07 9.631679e-04 -2.423171e-03 -3.486711e-04 -2.229828e-06 2.448129e-03 < Transition dipole moment: 7 -> 37 -1.929549e-03 1.020674e-04 6.222115e-06 1.932256e-03 -4.904425e-03 2.594294e-04 1.581504e-05 4.911307e-03 < Transition dipole moment: 7 -> 38 -4.606137e-03 -1.864242e-03 -6.154673e-04 5.007065e-03 -1.170763e-02 -4.738432e-03 -1.564362e-03 1.272669e-02 < Transition dipole moment: 7 -> 39 3.252585e-03 9.378040e-04 -2.366943e-04 3.393348e-03 8.267249e-03 2.383661e-03 -6.016171e-04 8.625032e-03 < Transition dipole moment: 7 -> 40 1.814222e-03 6.466599e-04 8.984884e-05 1.928119e-03 4.611293e-03 1.643646e-03 2.283730e-04 4.900791e-03 < Transition dipole moment: 7 -> 41 1.028097e-03 5.762299e-04 2.723693e-04 1.209632e-03 2.613162e-03 1.464631e-03 6.922938e-04 3.074578e-03 < Transition dipole moment: 7 -> 42 5.797987e-04 2.741132e-05 8.518077e-06 5.805088e-04 1.473701e-03 6.967265e-05 2.165080e-05 1.475506e-03 < Transition dipole moment: 7 -> 43 -1.097044e-03 1.112408e-04 -1.570570e-06 1.102671e-03 -2.788408e-03 2.827459e-04 -3.991993e-06 2.802710e-03 < Transition dipole moment: 7 -> 44 -6.790854e-04 -1.701029e-05 -1.300084e-06 6.792997e-04 -1.726063e-03 -4.323584e-05 -3.304485e-06 1.726608e-03 < Transition dipole moment: 7 -> 45 6.663770e-04 5.018733e-04 2.086211e-04 8.599174e-04 1.693762e-03 1.275635e-03 5.302621e-04 2.185693e-03 < Transition dipole moment: 7 -> 46 2.677159e-03 7.217037e-04 3.934974e-05 2.773010e-03 6.804661e-03 1.834388e-03 1.000171e-04 7.048290e-03 < Transition dipole moment: 7 -> 47 -1.055573e-03 -4.853934e-04 -3.866884e-05 1.162470e-03 -2.683001e-03 -1.233747e-03 -9.828641e-05 2.954706e-03 < Transition dipole moment: 7 -> 48 -6.622396e-04 -1.839370e-04 -1.095070e-04 6.959783e-04 -1.683245e-03 -4.675212e-04 -2.783391e-04 1.769001e-03 < Transition dipole moment: 7 -> 49 -4.909790e-04 1.784330e-05 1.209181e-06 4.913046e-04 -1.247944e-03 4.535315e-05 3.073432e-06 1.248772e-03 < Transition dipole moment: 8 -> 9 -2.064440e-02 2.653948e-03 -4.134801e-03 2.122101e-02 -5.247284e-02 6.745663e-03 -1.050962e-02 5.393844e-02 < Transition dipole moment: 8 -> 10 -2.060836e-01 -4.751839e-02 3.534941e-03 2.115206e-01 -5.238124e-01 -1.207797e-01 8.984925e-03 5.376317e-01 < Transition dipole moment: 8 -> 11 -7.000878e-02 -1.422029e-02 -7.121897e-04 7.144195e-02 -1.779446e-01 -3.614437e-02 -1.810206e-03 1.815874e-01 < Transition dipole moment: 8 -> 12 -7.066481e-02 5.173710e-02 -2.746379e-02 9.178509e-02 -1.796121e-01 1.315026e-01 -6.980599e-02 2.332945e-01 < Transition dipole moment: 8 -> 13 4.778464e-03 -1.060055e-03 -1.442770e-04 4.896759e-03 1.214565e-02 -2.694391e-03 -3.667157e-04 1.244632e-02 < Transition dipole moment: 8 -> 14 -2.429363e-02 -4.922972e-03 2.738396e-04 2.478893e-02 -6.174827e-02 -1.251295e-02 6.960311e-04 6.300720e-02 < Transition dipole moment: 8 -> 15 1.490714e-02 4.177544e-03 -8.467661e-04 1.550457e-02 3.789018e-02 1.061826e-02 -2.152265e-03 3.940870e-02 < Transition dipole moment: 8 -> 16 1.154664e-02 -1.288886e-03 5.140740e-04 1.162972e-02 2.934863e-02 -3.276023e-03 1.306646e-03 2.955979e-02 < Transition dipole moment: 8 -> 17 7.748242e-03 -1.674837e-04 4.643905e-04 7.763953e-03 1.969407e-02 -4.257012e-04 1.180363e-03 1.973400e-02 < Transition dipole moment: 8 -> 18 -3.173327e-02 1.304783e-02 -7.532428e-03 3.512810e-02 -8.065795e-02 3.316427e-02 -1.914553e-02 8.928675e-02 < Transition dipole moment: 8 -> 19 2.016128e-02 -3.106179e-03 9.585522e-05 2.039938e-02 5.124488e-02 -7.895122e-03 2.436397e-04 5.185007e-02 < Transition dipole moment: 8 -> 20 1.269003e-02 3.184097e-03 3.032925e-04 1.308691e-02 3.225484e-02 8.093169e-03 7.708928e-04 3.326362e-02 < Transition dipole moment: 8 -> 21 -1.300664e-02 -4.461306e-03 8.704559e-04 1.377801e-02 -3.305958e-02 -1.133951e-02 2.212479e-03 3.502021e-02 < Transition dipole moment: 8 -> 22 -1.372697e-03 -7.387463e-04 3.548224e-04 1.598731e-03 -3.489049e-03 -1.877706e-03 9.018687e-04 4.063571e-03 < Transition dipole moment: 8 -> 23 5.015177e-03 -4.859238e-03 2.112878e-03 7.295783e-03 1.274731e-02 -1.235095e-02 5.370400e-03 1.854403e-02 < Transition dipole moment: 8 -> 24 -3.337146e-03 -1.992880e-03 3.019133e-04 3.898623e-03 -8.482180e-03 -5.065396e-03 7.673872e-04 9.909314e-03 < Transition dipole moment: 8 -> 25 2.837364e-03 -4.450400e-04 5.368376e-05 2.872556e-03 7.211862e-03 -1.131179e-03 1.364505e-04 7.301311e-03 < Transition dipole moment: 8 -> 26 -1.012552e-01 6.180726e-03 -2.765290e-03 1.014814e-01 -2.573652e-01 1.570984e-02 -7.028666e-03 2.579400e-01 < Transition dipole moment: 8 -> 27 -1.582807e-02 -1.312246e-03 -6.792163e-04 1.589689e-02 -4.023095e-02 -3.335398e-03 -1.726396e-03 4.040587e-02 < Transition dipole moment: 8 -> 28 -2.091794e-02 1.463620e-03 1.326314e-03 2.101098e-02 -5.316810e-02 3.720152e-03 3.371155e-03 5.340460e-02 < Transition dipole moment: 8 -> 29 -5.993321e-02 6.691737e-03 2.313924e-03 6.035001e-02 -1.523351e-01 1.700870e-02 5.881410e-03 1.533944e-01 < Transition dipole moment: 8 -> 30 -6.374525e-03 1.789114e-03 -1.264641e-04 6.622045e-03 -1.620243e-02 4.547475e-03 -3.214397e-04 1.683156e-02 < Transition dipole moment: 8 -> 31 6.866474e-03 1.031496e-02 -1.741998e-03 1.251325e-02 1.745284e-02 2.621801e-02 -4.427719e-03 3.180551e-02 < Transition dipole moment: 8 -> 32 4.917551e-03 1.842787e-04 -1.650030e-04 4.923768e-03 1.249917e-02 4.683899e-04 -4.193958e-04 1.251497e-02 < Transition dipole moment: 8 -> 33 1.937703e-03 1.823198e-03 -3.230873e-04 2.680136e-03 4.925150e-03 4.634107e-03 -8.212061e-04 6.812226e-03 < Transition dipole moment: 8 -> 34 -9.782321e-05 4.059218e-04 -8.996121e-05 4.271240e-04 -2.486418e-04 1.031751e-03 -2.286586e-04 1.085641e-03 < Transition dipole moment: 8 -> 35 4.202354e-04 5.316518e-04 -9.281091e-05 6.840068e-04 1.068132e-03 1.351324e-03 -2.359019e-04 1.738572e-03 < Transition dipole moment: 8 -> 36 7.883571e-04 -3.111288e-04 9.265633e-05 8.525803e-04 2.003804e-03 -7.908106e-04 2.355089e-04 2.167043e-03 < Transition dipole moment: 8 -> 37 -1.343905e-03 -4.279832e-04 8.280406e-05 1.412837e-03 -3.415868e-03 -1.087825e-03 2.104670e-04 3.591074e-03 < Transition dipole moment: 8 -> 38 4.668923e-03 1.705527e-04 6.201217e-04 4.713012e-03 1.186722e-02 4.335017e-04 1.576193e-03 1.197928e-02 < Transition dipole moment: 8 -> 39 2.352994e-03 2.175206e-03 -8.775731e-04 3.322384e-03 5.980716e-03 5.528823e-03 -2.230569e-03 8.444660e-03 < Transition dipole moment: 8 -> 40 -3.228698e-04 3.765256e-04 -2.188950e-04 5.421545e-04 -8.206532e-04 9.570329e-04 -5.563757e-04 1.378019e-03 < Transition dipole moment: 8 -> 41 -2.425063e-03 -6.114006e-04 -1.734285e-05 2.501008e-03 -6.163895e-03 -1.554026e-03 -4.408114e-05 6.356929e-03 < Transition dipole moment: 8 -> 42 -8.390128e-04 1.902174e-04 -4.631147e-05 8.615508e-04 -2.132558e-03 4.834845e-04 -1.177120e-04 2.189844e-03 < Transition dipole moment: 8 -> 43 -7.301625e-04 -1.311376e-04 2.136599e-05 7.421529e-04 -1.855888e-03 -3.333187e-04 5.430695e-05 1.886365e-03 < Transition dipole moment: 8 -> 44 6.056047e-04 -2.229258e-04 4.444768e-05 6.468606e-04 1.539294e-03 -5.666210e-04 1.129747e-04 1.644156e-03 < Transition dipole moment: 8 -> 45 -2.314333e-03 -3.780890e-04 -5.252719e-05 2.345602e-03 -5.882449e-03 -9.610065e-04 -1.335108e-04 5.961927e-03 < Transition dipole moment: 8 -> 46 -2.830911e-04 9.565441e-04 -4.736749e-04 1.104303e-03 -7.195459e-04 2.431293e-03 -1.203962e-03 2.806859e-03 < Transition dipole moment: 8 -> 47 -2.254569e-05 -3.170973e-04 1.960710e-04 3.735008e-04 -5.730543e-05 -8.059812e-04 4.983629e-04 9.493447e-04 < Transition dipole moment: 8 -> 48 8.657998e-04 3.123210e-04 -3.247414e-06 9.204152e-04 2.200644e-03 7.938410e-04 -8.254105e-06 2.339463e-03 < Transition dipole moment: 8 -> 49 -2.814276e-04 -1.058873e-04 2.385317e-05 3.016332e-04 -7.153177e-04 -2.691388e-04 6.062871e-05 7.666753e-04 < Transition dipole moment: 9 -> 10 3.301778e-02 9.117299e-03 1.049051e-03 3.426951e-02 8.392283e-02 2.317387e-02 2.666421e-03 8.710442e-02 < Transition dipole moment: 9 -> 11 -3.036444e-01 -4.408853e-02 -2.621268e-03 3.068397e-01 -7.717873e-01 -1.120619e-01 -6.662600e-03 7.799089e-01 < Transition dipole moment: 9 -> 12 6.685471e-02 1.129556e-03 2.063319e-03 6.689608e-02 1.699278e-01 2.871045e-03 5.244434e-03 1.700329e-01 < Transition dipole moment: 9 -> 13 1.069535e-01 5.568848e-02 4.407990e-03 1.206636e-01 2.718488e-01 1.415460e-01 1.120400e-02 3.066962e-01 < Transition dipole moment: 9 -> 14 -6.042980e-02 -1.847100e-02 -1.011437e-05 6.318970e-02 -1.535973e-01 -4.694860e-02 -2.570818e-05 1.606122e-01 < Transition dipole moment: 9 -> 15 9.661396e-03 -4.254724e-03 -1.457573e-03 1.065691e-02 2.455682e-02 -1.081443e-02 -3.704781e-03 2.708717e-02 < Transition dipole moment: 9 -> 16 -3.116825e-02 2.130650e-02 6.501746e-03 3.831056e-02 -7.922179e-02 5.415572e-02 1.652579e-02 9.737575e-02 < Transition dipole moment: 9 -> 17 -7.199200e-02 9.918864e-03 4.934680e-03 7.283943e-02 -1.829854e-01 2.521124e-02 1.254271e-02 1.851394e-01 < Transition dipole moment: 9 -> 18 2.682783e-02 -4.043737e-03 -9.358625e-04 2.714701e-02 6.818955e-02 -1.027816e-02 -2.378726e-03 6.900083e-02 < Transition dipole moment: 9 -> 19 -8.744196e-02 3.308309e-02 1.220541e-02 9.428445e-02 -2.222553e-01 8.408884e-02 3.102306e-02 2.396472e-01 < Transition dipole moment: 9 -> 20 6.536188e-02 9.162188e-03 3.342811e-04 6.600176e-02 1.661334e-01 2.328796e-02 8.496579e-04 1.677598e-01 < Transition dipole moment: 9 -> 21 -2.497232e-03 9.704289e-04 2.443300e-04 2.690278e-03 -6.347332e-03 2.466585e-03 6.210250e-04 6.838006e-03 < Transition dipole moment: 9 -> 22 7.731630e-03 2.200717e-04 -1.463918e-03 7.872077e-03 1.965185e-02 5.593666e-04 -3.720910e-03 2.000883e-02 < Transition dipole moment: 9 -> 23 -9.690100e-04 8.377741e-04 -9.029690e-05 1.284134e-03 -2.462978e-03 2.129410e-03 -2.295119e-04 3.263943e-03 < Transition dipole moment: 9 -> 24 -2.490491e-02 -3.982813e-03 3.288783e-04 2.522351e-02 -6.330197e-02 -1.012330e-02 8.359255e-04 6.411177e-02 < Transition dipole moment: 9 -> 25 2.477609e-02 4.990742e-03 2.818766e-04 2.527532e-02 6.297456e-02 1.268520e-02 7.164590e-04 6.424347e-02 < Transition dipole moment: 9 -> 26 4.904459e-03 -7.917348e-04 3.072193e-04 4.977444e-03 1.246589e-02 -2.012389e-03 7.808736e-04 1.265140e-02 < Transition dipole moment: 9 -> 27 2.404280e-03 -5.680298e-05 -1.420805e-04 2.409144e-03 6.111072e-03 -1.443788e-04 -3.611326e-04 6.123435e-03 < Transition dipole moment: 9 -> 28 1.597474e-02 -7.263261e-03 -1.339340e-03 1.759946e-02 4.060374e-02 -1.846137e-02 -3.404265e-03 4.473337e-02 < Transition dipole moment: 9 -> 29 -2.632662e-03 2.894342e-03 1.003725e-03 4.039256e-03 -6.691561e-03 7.356684e-03 2.551215e-03 1.026677e-02 < Transition dipole moment: 9 -> 30 3.318892e-02 -2.877849e-03 -1.896580e-04 3.331400e-02 8.435784e-02 -7.314764e-03 -4.820628e-04 8.467576e-02 < Transition dipole moment: 9 -> 31 8.606721e-04 -1.422945e-04 -4.187529e-05 8.733601e-04 2.187611e-03 -3.616766e-04 -1.064364e-04 2.219860e-03 < Transition dipole moment: 9 -> 32 -1.953624e-02 -4.154940e-03 -2.907156e-03 2.018365e-02 -4.965619e-02 -1.056080e-02 -7.389256e-03 5.130174e-02 < Transition dipole moment: 9 -> 33 3.126037e-03 9.628531e-04 5.039473e-04 3.309555e-03 7.945596e-03 2.447329e-03 1.280906e-03 8.412053e-03 < Transition dipole moment: 9 -> 34 1.132611e-02 7.916160e-04 7.031599e-04 1.137549e-02 2.878811e-02 2.012088e-03 1.787254e-03 2.891363e-02 < Transition dipole moment: 9 -> 35 2.744823e-02 1.372621e-02 5.595177e-04 3.069409e-02 6.976646e-02 3.488855e-02 1.422153e-03 7.801662e-02 < Transition dipole moment: 9 -> 36 -6.874911e-04 5.918339e-03 2.487114e-03 6.456401e-03 -1.747428e-03 1.504292e-02 6.321614e-03 1.641054e-02 < Transition dipole moment: 9 -> 37 -2.975714e-02 -1.179063e-02 -5.357576e-04 3.201239e-02 -7.563512e-02 -2.996879e-02 -1.361760e-03 8.136740e-02 < Transition dipole moment: 9 -> 38 5.717403e-04 6.593650e-04 6.892722e-05 8.754428e-04 1.453219e-03 1.675939e-03 1.751956e-04 2.225154e-03 < Transition dipole moment: 9 -> 39 5.446667e-04 -3.565184e-05 -4.070211e-05 5.473477e-04 1.384405e-03 -9.061796e-05 -1.034545e-04 1.391219e-03 < Transition dipole moment: 9 -> 40 -1.207570e-02 2.218969e-03 -4.577667e-04 1.228641e-02 -3.069337e-02 5.640058e-03 -1.163527e-03 3.122895e-02 < Transition dipole moment: 9 -> 41 -4.206505e-03 -1.343427e-03 -1.163063e-04 4.417353e-03 -1.069187e-02 -3.414652e-03 -2.956213e-04 1.122779e-02 < Transition dipole moment: 9 -> 42 2.163136e-03 -3.211141e-03 -1.292986e-03 4.081960e-03 5.498143e-03 -8.161909e-03 -3.286442e-03 1.037531e-02 < Transition dipole moment: 9 -> 43 -1.194736e-02 -4.720495e-03 -2.558785e-04 1.284865e-02 -3.036716e-02 -1.199831e-02 -6.503783e-04 3.265803e-02 < Transition dipole moment: 9 -> 44 -3.680105e-03 1.614199e-03 7.601172e-04 4.089815e-03 -9.353895e-03 4.102884e-03 1.932026e-03 1.039527e-02 < Transition dipole moment: 9 -> 45 -3.330567e-04 -2.553171e-04 -7.283359e-05 4.259323e-04 -8.465459e-04 -6.489514e-04 -1.851246e-04 1.082612e-03 < Transition dipole moment: 9 -> 46 -1.539436e-04 -1.114364e-04 -3.597442e-05 1.934189e-04 -3.912857e-04 -2.832431e-04 -9.143788e-05 4.916218e-04 < Transition dipole moment: 9 -> 47 -3.746079e-03 2.370414e-04 -3.224631e-05 3.753710e-03 -9.521586e-03 6.024993e-04 -8.196196e-05 9.540981e-03 < Transition dipole moment: 9 -> 48 3.247366e-03 6.076148e-04 -7.052728e-06 3.303730e-03 8.253983e-03 1.544403e-03 -1.792625e-05 8.397246e-03 < Transition dipole moment: 9 -> 49 -5.939557e-03 -2.222680e-03 -1.063059e-04 6.342708e-03 -1.509685e-02 -5.649491e-03 -2.702027e-04 1.612156e-02 < Transition dipole moment: 10 -> 11 -1.033494e-01 1.597661e-03 1.314111e-03 1.033701e-01 -2.626881e-01 4.060849e-03 3.340137e-03 2.627407e-01 < Transition dipole moment: 10 -> 12 -3.202431e-01 -4.087579e-02 1.594395e-04 3.228413e-01 -8.139770e-01 -1.038959e-01 4.052548e-04 8.205810e-01 < Transition dipole moment: 10 -> 13 5.543500e-03 5.300586e-03 -3.282079e-03 8.342580e-03 1.409017e-02 1.347275e-02 -8.342215e-03 2.120473e-02 < Transition dipole moment: 10 -> 14 2.191182e-02 1.037678e-02 6.220564e-03 2.502999e-02 5.569429e-02 2.637514e-02 1.581110e-02 6.361991e-02 < Transition dipole moment: 10 -> 15 5.603069e-02 6.215908e-03 -1.641102e-03 5.639831e-02 1.424158e-01 1.579927e-02 -4.171266e-03 1.433502e-01 < Transition dipole moment: 10 -> 16 -1.967914e-02 -7.088710e-03 -1.015016e-03 2.094155e-02 -5.001940e-02 -1.801771e-02 -2.579915e-03 5.322813e-02 < Transition dipole moment: 10 -> 17 -1.543613e-02 -5.320274e-03 3.827535e-04 1.633175e-02 -3.923473e-02 -1.352279e-02 9.728626e-04 4.151116e-02 < Transition dipole moment: 10 -> 18 -5.930273e-02 -3.076960e-03 3.605143e-04 5.938359e-02 -1.507325e-01 -7.820854e-03 9.163362e-04 1.509381e-01 < Transition dipole moment: 10 -> 19 -3.984220e-02 -1.656662e-02 -7.279167e-04 4.315534e-02 -1.012688e-01 -4.210815e-02 -1.850180e-03 1.096900e-01 < Transition dipole moment: 10 -> 20 1.324502e-02 -2.763226e-05 4.838139e-04 1.325389e-02 3.366550e-02 -7.023422e-05 1.229733e-03 3.368803e-02 < Transition dipole moment: 10 -> 21 -4.232704e-03 5.138828e-03 5.923538e-04 6.683878e-03 -1.075846e-02 1.306160e-02 1.505613e-03 1.698873e-02 < Transition dipole moment: 10 -> 22 -1.992485e-03 3.493928e-05 4.439990e-05 1.993286e-03 -5.064392e-03 8.880682e-05 1.128533e-04 5.066428e-03 < Transition dipole moment: 10 -> 23 2.837446e-02 3.779564e-03 -2.811870e-05 2.862510e-02 7.212071e-02 9.606695e-03 -7.147062e-05 7.275775e-02 < Transition dipole moment: 10 -> 24 -5.262831e-03 7.469797e-04 -3.686852e-04 5.328348e-03 -1.337678e-02 1.898633e-03 -9.371044e-04 1.354331e-02 < Transition dipole moment: 10 -> 25 -1.374948e-03 5.891489e-04 -4.684527e-04 1.567490e-03 -3.494770e-03 1.497467e-03 -1.190688e-03 3.984164e-03 < Transition dipole moment: 10 -> 26 2.039374e-02 5.930216e-03 4.463509e-04 2.124315e-02 5.183573e-02 1.507311e-02 1.134511e-03 5.399471e-02 < Transition dipole moment: 10 -> 27 3.291362e-02 -1.446157e-02 -8.056829e-04 3.595960e-02 8.365809e-02 -3.675766e-02 -2.047842e-03 9.140020e-02 < Transition dipole moment: 10 -> 28 1.242375e-02 -5.566812e-04 1.922024e-04 1.243770e-02 3.157802e-02 -1.414943e-03 4.885298e-04 3.161348e-02 < Transition dipole moment: 10 -> 29 5.614035e-03 4.246886e-03 5.167373e-04 7.058360e-03 1.426946e-02 1.079451e-02 1.313415e-03 1.794057e-02 < Transition dipole moment: 10 -> 30 -9.703308e-03 2.421271e-03 -3.440745e-04 1.000675e-02 -2.466335e-02 6.154259e-03 -8.745504e-04 2.543464e-02 < Transition dipole moment: 10 -> 31 -2.825180e-02 6.558783e-03 1.295280e-03 2.903204e-02 -7.180893e-02 1.667077e-02 3.292274e-03 7.379211e-02 < Transition dipole moment: 10 -> 32 1.082941e-02 3.851543e-03 1.947319e-04 1.149558e-02 2.752562e-02 9.789647e-03 4.949593e-04 2.921887e-02 < Transition dipole moment: 10 -> 33 1.277498e-03 -2.326665e-03 -3.660289e-04 2.679431e-03 3.247077e-03 -5.913794e-03 -9.303528e-04 6.810435e-03 < Transition dipole moment: 10 -> 34 -2.243646e-03 -1.166955e-03 -1.681978e-04 2.534566e-03 -5.702781e-03 -2.966105e-03 -4.275163e-04 6.442224e-03 < Transition dipole moment: 10 -> 35 -4.518997e-04 -2.660688e-04 -1.052716e-03 1.176102e-03 -1.148615e-03 -6.762795e-04 -2.675737e-03 2.989354e-03 < Transition dipole moment: 10 -> 36 -9.431541e-03 -3.483239e-03 -1.622394e-04 1.005551e-02 -2.397259e-02 -8.853512e-03 -4.123715e-04 2.555856e-02 < Transition dipole moment: 10 -> 37 1.292619e-03 7.509772e-05 9.109644e-04 1.583148e-03 3.285509e-03 1.908794e-04 2.315441e-03 4.023962e-03 < Transition dipole moment: 10 -> 38 -5.225466e-04 -1.363564e-03 -5.689752e-04 1.567193e-03 -1.328181e-03 -3.465834e-03 -1.446191e-03 3.983408e-03 < Transition dipole moment: 10 -> 39 4.681444e-04 3.139700e-04 -3.321157e-04 6.542455e-04 1.189905e-03 7.980322e-04 -8.441540e-04 1.662926e-03 < Transition dipole moment: 10 -> 40 -1.232435e-03 2.493709e-04 -1.051883e-05 1.257454e-03 -3.132537e-03 6.338377e-04 -2.673619e-05 3.196131e-03 < Transition dipole moment: 10 -> 41 -1.375970e-03 1.385097e-07 -9.820301e-05 1.379470e-03 -3.497368e-03 3.520567e-07 -2.496072e-04 3.506264e-03 < Transition dipole moment: 10 -> 42 4.795624e-03 1.748775e-03 7.624245e-05 5.105100e-03 1.218926e-02 4.444944e-03 1.937890e-04 1.297587e-02 < Transition dipole moment: 10 -> 43 8.383974e-04 7.081213e-05 3.443122e-04 9.091070e-04 2.130994e-03 1.799865e-04 8.751545e-04 2.310720e-03 < Transition dipole moment: 10 -> 44 -3.462490e-03 -1.238104e-03 6.034738e-06 3.677197e-03 -8.800775e-03 -3.146947e-03 1.533878e-05 9.346505e-03 < Transition dipole moment: 10 -> 45 1.660453e-03 1.183580e-03 5.268293e-04 2.106066e-03 4.220452e-03 3.008361e-03 1.339067e-03 5.353088e-03 < Transition dipole moment: 10 -> 46 -4.772946e-04 2.499576e-04 -4.038840e-05 5.402963e-04 -1.213162e-03 6.353289e-04 -1.026571e-04 1.373297e-03 < Transition dipole moment: 10 -> 47 1.262544e-04 5.430730e-05 1.206548e-05 1.379675e-04 3.209067e-04 1.380354e-04 3.066741e-05 3.506784e-04 < Transition dipole moment: 10 -> 48 7.832651e-04 2.596197e-05 4.701942e-05 7.851045e-04 1.990862e-03 6.598877e-05 1.195115e-04 1.995537e-03 < Transition dipole moment: 10 -> 49 3.825421e-04 1.845926e-05 1.702260e-04 4.191134e-04 9.723252e-04 4.691877e-05 4.326714e-04 1.065280e-03 < Transition dipole moment: 11 -> 12 -2.078569e-02 -1.828034e-04 -1.580196e-04 2.078710e-02 -5.283198e-02 -4.646399e-04 -4.016459e-04 5.283555e-02 < Transition dipole moment: 11 -> 13 4.891197e-02 -4.157888e-02 1.376533e-02 6.565568e-02 1.243219e-01 -1.056830e-01 3.498800e-02 1.668801e-01 < Transition dipole moment: 11 -> 14 2.172086e-03 2.710186e-02 -5.898519e-03 2.782124e-02 5.520892e-03 6.888608e-02 -1.499254e-02 7.071456e-02 < Transition dipole moment: 11 -> 15 -1.279489e-02 -3.966616e-03 6.173314e-04 1.340986e-02 -3.252138e-02 -1.008214e-02 1.569100e-03 3.408448e-02 < Transition dipole moment: 11 -> 16 7.369814e-02 3.028679e-02 -1.597559e-03 7.969478e-02 1.873220e-01 7.698137e-02 -4.060591e-03 2.025640e-01 < Transition dipole moment: 11 -> 17 1.023752e-01 2.090662e-02 -1.184548e-03 1.044949e-01 2.602119e-01 5.313934e-02 -3.010822e-03 2.655995e-01 < Transition dipole moment: 11 -> 18 -2.119993e-02 -4.220649e-03 4.652341e-04 2.162100e-02 -5.388487e-02 -1.072782e-02 1.182507e-03 5.495511e-02 < Transition dipole moment: 11 -> 19 1.572767e-01 4.255202e-02 -2.637720e-03 1.629527e-01 3.997576e-01 1.081565e-01 -6.704417e-03 4.141847e-01 < Transition dipole moment: 11 -> 20 -1.207849e-02 -4.974417e-03 -3.798481e-04 1.306825e-02 -3.070047e-02 -1.264371e-02 -9.654777e-04 3.321618e-02 < Transition dipole moment: 11 -> 21 -4.534866e-03 1.162200e-03 6.480763e-05 4.681871e-03 -1.152648e-02 2.954017e-03 1.647246e-04 1.190013e-02 < Transition dipole moment: 11 -> 22 2.608155e-02 3.735223e-03 4.217892e-04 2.635104e-02 6.629271e-02 9.493991e-03 1.072082e-03 6.697767e-02 < Transition dipole moment: 11 -> 23 -6.232972e-03 -7.702093e-04 -2.063832e-04 6.283770e-03 -1.584264e-02 -1.957677e-03 -5.245740e-04 1.597175e-02 < Transition dipole moment: 11 -> 24 3.770639e-02 -1.575475e-03 3.102941e-03 3.786663e-02 9.584009e-02 -4.004459e-03 7.886890e-03 9.624740e-02 < Transition dipole moment: 11 -> 25 3.558177e-03 -1.269786e-02 1.600289e-03 1.328372e-02 9.043986e-03 -3.227475e-02 4.067529e-03 3.376386e-02 < Transition dipole moment: 11 -> 26 4.622887e-03 1.148396e-03 2.145045e-04 4.768219e-03 1.175021e-02 2.918933e-03 5.452161e-04 1.211961e-02 < Transition dipole moment: 11 -> 27 1.143869e-02 -2.394850e-03 -5.937811e-05 1.168685e-02 2.907426e-02 -6.087102e-03 -1.509241e-04 2.970502e-02 < Transition dipole moment: 11 -> 28 -3.393479e-02 2.658874e-03 -3.777482e-04 3.404089e-02 -8.625365e-02 6.758184e-03 -9.601403e-04 8.652333e-02 < Transition dipole moment: 11 -> 29 1.674555e-02 -2.200856e-04 2.161761e-04 1.674839e-02 4.256294e-02 -5.594018e-04 5.494650e-04 4.257016e-02 < Transition dipole moment: 11 -> 30 5.650512e-02 -5.715821e-03 1.821377e-03 5.682268e-02 1.436217e-01 -1.452817e-02 4.629480e-03 1.444289e-01 < Transition dipole moment: 11 -> 31 -8.754350e-03 2.103326e-03 2.458384e-05 9.003512e-03 -2.225134e-02 5.346123e-03 6.248589e-05 2.288465e-02 < Transition dipole moment: 11 -> 32 -3.624004e-02 -1.443447e-02 6.146564e-04 3.901374e-02 -9.211300e-02 -3.668877e-02 1.562301e-03 9.916306e-02 < Transition dipole moment: 11 -> 33 6.615132e-03 2.291868e-03 -1.464255e-04 7.002434e-03 1.681399e-02 5.825350e-03 -3.721767e-04 1.779841e-02 < Transition dipole moment: 11 -> 34 6.658106e-03 3.699570e-03 -3.124127e-05 7.616966e-03 1.692322e-02 9.403371e-03 -7.940740e-05 1.936040e-02 < Transition dipole moment: 11 -> 35 -9.430488e-03 -1.791651e-03 2.517425e-03 9.923787e-03 -2.396991e-02 -4.553923e-03 6.398658e-03 2.522376e-02 < Transition dipole moment: 11 -> 36 3.648270e-02 1.119174e-02 -5.141309e-04 3.816421e-02 9.272980e-02 2.844656e-02 -1.306791e-03 9.700377e-02 < Transition dipole moment: 11 -> 37 3.336985e-03 4.636062e-03 -2.248501e-03 6.138753e-03 8.481771e-03 1.178370e-02 -5.715119e-03 1.560316e-02 < Transition dipole moment: 11 -> 38 -4.142889e-04 -4.800774e-04 4.130702e-05 6.354650e-04 -1.053017e-03 -1.220235e-03 1.049920e-04 1.615191e-03 < Transition dipole moment: 11 -> 39 2.587507e-05 -1.052433e-04 4.770421e-05 1.184118e-04 6.576789e-05 -2.675018e-04 1.212520e-04 3.009729e-04 < Transition dipole moment: 11 -> 40 -5.058974e-03 -2.426874e-03 1.165801e-04 5.612176e-03 -1.285863e-02 -6.168500e-03 2.963171e-04 1.426473e-02 < Transition dipole moment: 11 -> 41 1.603112e-02 -2.368975e-03 -3.099997e-05 1.620524e-02 4.074705e-02 -6.021334e-03 -7.879409e-05 4.118962e-02 < Transition dipole moment: 11 -> 42 -1.844200e-02 -5.482667e-03 2.722800e-04 1.924165e-02 -4.687490e-02 -1.393555e-02 6.920669e-04 4.890741e-02 < Transition dipole moment: 11 -> 43 -8.795360e-04 2.180550e-03 -8.417528e-04 2.497384e-03 -2.235558e-03 5.542405e-03 -2.139523e-03 6.347719e-03 < Transition dipole moment: 11 -> 44 1.430718e-02 4.321469e-03 -2.792430e-04 1.494819e-02 3.636524e-02 1.098408e-02 -7.097650e-04 3.799453e-02 < Transition dipole moment: 11 -> 45 -5.468281e-04 1.727771e-04 -1.603868e-05 5.736987e-04 -1.389899e-03 4.391557e-04 -4.076627e-05 1.458197e-03 < Transition dipole moment: 11 -> 46 -1.384418e-04 1.039182e-04 5.858766e-05 1.827502e-04 -3.518840e-04 2.641338e-04 1.489150e-04 4.645047e-04 < Transition dipole moment: 11 -> 47 1.117278e-03 1.015788e-03 -7.229864e-06 1.510029e-03 2.839838e-03 2.581875e-03 -1.837648e-05 3.838111e-03 < Transition dipole moment: 11 -> 48 1.257133e-03 -1.250775e-03 -2.404738e-05 1.773527e-03 3.195315e-03 -3.179152e-03 -6.112235e-05 4.507858e-03 < Transition dipole moment: 11 -> 49 1.727427e-04 1.044628e-03 -4.248374e-04 1.140865e-03 4.390682e-04 2.655179e-03 -1.079829e-03 2.899791e-03 < Transition dipole moment: 12 -> 13 -1.091772e-02 -4.122839e-03 1.058259e-03 1.171812e-02 -2.775008e-02 -1.047921e-02 2.689827e-03 2.978449e-02 < Transition dipole moment: 12 -> 14 4.942273e-02 1.165435e-02 3.138647e-03 5.087515e-02 1.256201e-01 2.962241e-02 7.977647e-03 1.293118e-01 < Transition dipole moment: 12 -> 15 -3.055135e-02 -7.765777e-03 4.971731e-03 3.191254e-02 -7.765379e-02 -1.973864e-02 1.263688e-02 8.111360e-02 < Transition dipole moment: 12 -> 16 -2.052581e-02 -4.614440e-03 -9.884232e-04 2.106131e-02 -5.217141e-02 -1.172874e-02 -2.512322e-03 5.353253e-02 < Transition dipole moment: 12 -> 17 -1.215679e-02 7.353797e-04 -1.234709e-03 1.224144e-02 -3.089948e-02 1.869149e-03 -3.138319e-03 3.111463e-02 < Transition dipole moment: 12 -> 18 3.390991e-02 -2.972127e-03 2.551378e-03 3.413539e-02 8.619040e-02 -7.554395e-03 6.484956e-03 8.676352e-02 < Transition dipole moment: 12 -> 19 -1.659826e-02 -4.920493e-03 -3.525857e-03 1.766763e-02 -4.218858e-02 -1.250665e-02 -8.961836e-03 4.490664e-02 < Transition dipole moment: 12 -> 20 2.669829e-03 2.236679e-03 -2.013605e-04 3.488734e-03 6.786029e-03 5.685072e-03 -5.118076e-04 8.867479e-03 < Transition dipole moment: 12 -> 21 -3.275112e-02 -3.268656e-03 -3.574691e-04 3.291577e-02 -8.324506e-02 -8.308095e-03 -9.085961e-04 8.366355e-02 < Transition dipole moment: 12 -> 22 -9.175680e-03 -3.196687e-04 -1.254556e-04 9.182104e-03 -2.332226e-02 -8.125170e-04 -3.188765e-04 2.333859e-02 < Transition dipole moment: 12 -> 23 -5.291352e-02 -4.750631e-03 -1.382584e-03 5.314433e-02 -1.344928e-01 -1.207490e-02 -3.514178e-03 1.350794e-01 < Transition dipole moment: 12 -> 24 -1.029974e-02 -3.889426e-04 -6.129231e-04 1.032529e-02 -2.617934e-02 -9.885936e-04 -1.557895e-03 2.624428e-02 < Transition dipole moment: 12 -> 25 -5.497187e-03 -5.056493e-04 1.757007e-04 5.523189e-03 -1.397246e-02 -1.285233e-03 4.465868e-04 1.403855e-02 < Transition dipole moment: 12 -> 26 4.607187e-02 -5.824188e-03 1.325731e-03 4.645746e-02 1.171030e-01 -1.480361e-02 3.369674e-03 1.180831e-01 < Transition dipole moment: 12 -> 27 6.077557e-03 -4.418583e-03 6.065921e-04 7.538470e-03 1.544761e-02 -1.123092e-02 1.541804e-03 1.916088e-02 < Transition dipole moment: 12 -> 28 2.779407e-02 -1.436984e-03 6.924818e-04 2.783981e-02 7.064551e-02 -3.652449e-03 1.760114e-03 7.076175e-02 < Transition dipole moment: 12 -> 29 6.603695e-02 -5.589847e-03 1.288298e-03 6.628563e-02 1.678492e-01 -1.420798e-02 3.274528e-03 1.684813e-01 < Transition dipole moment: 12 -> 30 -8.125123e-04 1.502066e-04 7.608979e-05 8.297758e-04 -2.065201e-03 3.817872e-04 1.934010e-04 2.109080e-03 < Transition dipole moment: 12 -> 31 -7.666103e-03 -3.849418e-05 -5.794093e-04 7.688064e-03 -1.948529e-02 -9.784247e-05 -1.472712e-03 1.954111e-02 < Transition dipole moment: 12 -> 32 6.254521e-03 1.381584e-03 9.108974e-04 6.469741e-03 1.589741e-02 3.511637e-03 2.315271e-03 1.644444e-02 < Transition dipole moment: 12 -> 33 5.598481e-03 -2.477529e-04 -1.054197e-04 5.604952e-03 1.422992e-02 -6.297253e-04 -2.679502e-04 1.424637e-02 < Transition dipole moment: 12 -> 34 -1.724548e-04 -1.851844e-04 -2.759629e-04 3.744188e-04 -4.383363e-04 -4.706919e-04 -7.014280e-04 9.516779e-04 < Transition dipole moment: 12 -> 35 -4.524240e-03 -2.467601e-03 -2.365020e-04 5.158851e-03 -1.149947e-02 -6.272018e-03 -6.011283e-04 1.311249e-02 < Transition dipole moment: 12 -> 36 -4.369419e-03 -1.019949e-03 -7.259861e-04 4.545236e-03 -1.110596e-02 -2.592453e-03 -1.845273e-03 1.155284e-02 < Transition dipole moment: 12 -> 37 5.034279e-03 1.975974e-03 1.233933e-04 5.409590e-03 1.279586e-02 5.022426e-03 3.136345e-04 1.374981e-02 < Transition dipole moment: 12 -> 38 -1.009476e-02 -1.699638e-03 -5.826192e-04 1.025341e-02 -2.565834e-02 -4.320050e-03 -1.480870e-03 2.606158e-02 < Transition dipole moment: 12 -> 39 7.682753e-04 -9.497296e-04 5.923159e-04 1.357598e-03 1.952761e-03 -2.413972e-03 1.505517e-03 3.450670e-03 < Transition dipole moment: 12 -> 40 4.235798e-04 5.124350e-04 -4.658791e-05 6.664683e-04 1.076633e-03 1.302480e-03 -1.184147e-04 1.693994e-03 < Transition dipole moment: 12 -> 41 -1.837368e-03 -1.713139e-04 -2.692485e-06 1.845340e-03 -4.670126e-03 -4.354367e-04 -6.843615e-06 4.690387e-03 < Transition dipole moment: 12 -> 42 2.202876e-03 4.941868e-04 3.664572e-04 2.287176e-03 5.599154e-03 1.256098e-03 9.314416e-04 5.813423e-03 < Transition dipole moment: 12 -> 43 2.363565e-03 7.578847e-04 5.258290e-05 2.482659e-03 6.007585e-03 1.926351e-03 1.336524e-04 6.310291e-03 < Transition dipole moment: 12 -> 44 -1.469856e-03 -2.553076e-04 -2.406485e-04 1.511149e-03 -3.736002e-03 -6.489272e-04 -6.116677e-04 3.840957e-03 < Transition dipole moment: 12 -> 45 5.124048e-03 1.138087e-03 1.894907e-04 5.252335e-03 1.302403e-02 2.892728e-03 4.816374e-04 1.335011e-02 < Transition dipole moment: 12 -> 46 1.399422e-03 3.554124e-05 7.236573e-04 1.575857e-03 3.556976e-03 9.033684e-05 1.839354e-03 4.005429e-03 < Transition dipole moment: 12 -> 47 -1.538951e-03 -1.069924e-04 -1.502931e-04 1.549969e-03 -3.911624e-03 -2.719477e-04 -3.820071e-04 3.939630e-03 < Transition dipole moment: 12 -> 48 1.270410e-04 3.914939e-04 5.179179e-07 4.115910e-04 3.229060e-04 9.950785e-04 1.316416e-06 1.046160e-03 < Transition dipole moment: 12 -> 49 9.675527e-04 3.525305e-04 1.855431e-05 1.029942e-03 2.459274e-03 8.960434e-04 4.716036e-05 2.617852e-03 < Transition dipole moment: 13 -> 14 -2.772572e-01 -3.249212e-02 -1.509440e-02 2.795624e-01 -7.047176e-01 -8.258675e-02 -3.836615e-02 7.105769e-01 < Transition dipole moment: 13 -> 15 9.738031e-03 -1.686554e-03 1.046669e-03 9.938271e-03 2.475161e-02 -4.286794e-03 2.660368e-03 2.526057e-02 < Transition dipole moment: 13 -> 16 -1.503331e-01 -1.637378e-03 9.596457e-04 1.503450e-01 -3.821086e-01 -4.161799e-03 2.439177e-03 3.821390e-01 < Transition dipole moment: 13 -> 17 -1.156290e-01 -4.388638e-03 5.154637e-04 1.157134e-01 -2.938997e-01 -1.115481e-02 1.310178e-03 2.941143e-01 < Transition dipole moment: 13 -> 18 -7.349798e-02 -1.909979e-02 -5.200794e-03 7.611704e-02 -1.868133e-01 -4.854684e-02 -1.321910e-02 1.934703e-01 < Transition dipole moment: 13 -> 19 -2.428695e-01 -8.410010e-03 1.432516e-04 2.430151e-01 -6.173128e-01 -2.137612e-02 3.641093e-04 6.176829e-01 < Transition dipole moment: 13 -> 20 -7.952507e-03 2.638365e-03 -2.993470e-03 8.897427e-03 -2.021326e-02 6.706057e-03 -7.608643e-03 2.261501e-02 < Transition dipole moment: 13 -> 21 -5.176621e-03 -4.626942e-04 -6.021436e-04 5.232024e-03 -1.315766e-02 -1.176052e-03 -1.530497e-03 1.329848e-02 < Transition dipole moment: 13 -> 22 -1.034950e-02 -4.937070e-03 -1.946194e-05 1.146679e-02 -2.630582e-02 -1.254878e-02 -4.946732e-05 2.914567e-02 < Transition dipole moment: 13 -> 23 2.177915e-03 1.936044e-03 -7.418532e-05 2.914976e-03 5.535709e-03 4.920933e-03 -1.885603e-04 7.409130e-03 < Transition dipole moment: 13 -> 24 1.085278e-02 -2.213065e-03 1.489148e-03 1.117578e-02 2.758502e-02 -5.625052e-03 3.785039e-03 2.840601e-02 < Transition dipole moment: 13 -> 25 1.068071e-02 -2.520055e-03 2.781114e-03 1.132090e-02 2.714766e-02 -6.405343e-03 7.068887e-03 2.877487e-02 < Transition dipole moment: 13 -> 26 4.525446e-04 -6.418685e-04 -9.385758e-05 7.909494e-04 1.150254e-03 -1.631467e-03 -2.385622e-04 2.010393e-03 < Transition dipole moment: 13 -> 27 -3.545123e-03 1.295045e-03 4.794401e-05 3.774565e-03 -9.010806e-03 3.291677e-03 1.218616e-04 9.593989e-03 < Transition dipole moment: 13 -> 28 -2.134590e-02 -3.894088e-03 -1.284297e-03 2.173616e-02 -5.425588e-02 -9.897787e-03 -3.264357e-03 5.524783e-02 < Transition dipole moment: 13 -> 29 9.850059e-03 2.664078e-03 6.858510e-04 1.022699e-02 2.503636e-02 6.771413e-03 1.743260e-03 2.599443e-02 < Transition dipole moment: 13 -> 30 2.414212e-02 -9.507775e-03 2.437820e-03 2.606113e-02 6.136315e-02 -2.416636e-02 6.196321e-03 6.624080e-02 < Transition dipole moment: 13 -> 31 7.573236e-04 -3.182892e-04 -3.312025e-04 8.857438e-04 1.924925e-03 -8.090106e-04 -8.418329e-04 2.251337e-03 < Transition dipole moment: 13 -> 32 3.269067e-02 7.404552e-04 5.039926e-05 3.269910e-02 8.309142e-02 1.882050e-03 1.281022e-04 8.311283e-02 < Transition dipole moment: 13 -> 33 -2.066942e-03 1.022731e-03 4.357315e-04 2.346932e-03 -5.253643e-03 2.599523e-03 1.107519e-03 5.965307e-03 < Transition dipole moment: 13 -> 34 -6.762561e-03 -4.048923e-04 6.335466e-05 6.774967e-03 -1.718872e-02 -1.029134e-03 1.610315e-04 1.722025e-02 < Transition dipole moment: 13 -> 35 -9.034382e-03 1.002139e-03 1.813632e-03 9.268959e-03 -2.296311e-02 2.547184e-03 4.609794e-03 2.355935e-02 < Transition dipole moment: 13 -> 36 -4.315937e-02 -1.585755e-03 4.829493e-05 4.318852e-02 -1.097002e-01 -4.030588e-03 1.227535e-04 1.097743e-01 < Transition dipole moment: 13 -> 37 -1.031456e-02 -6.991076e-04 -2.406196e-03 1.061455e-02 -2.621700e-02 -1.776955e-03 -6.115942e-03 2.697950e-02 < Transition dipole moment: 13 -> 38 5.035929e-03 7.831993e-04 2.257749e-04 5.101466e-03 1.280006e-02 1.990695e-03 5.738627e-04 1.296664e-02 < Transition dipole moment: 13 -> 39 -1.534011e-03 -4.934247e-04 -5.525542e-05 1.612362e-03 -3.899067e-03 -1.254161e-03 -1.404453e-04 4.098215e-03 < Transition dipole moment: 13 -> 40 1.101184e-03 1.446849e-03 -6.548759e-05 1.819414e-03 2.798931e-03 3.677523e-03 -1.664529e-04 4.624489e-03 < Transition dipole moment: 13 -> 41 9.784199e-03 -1.583877e-03 3.780949e-04 9.918778e-03 2.486896e-02 -4.025813e-03 9.610216e-04 2.521103e-02 < Transition dipole moment: 13 -> 42 2.370124e-02 8.852608e-04 -1.711161e-07 2.371777e-02 6.024256e-02 2.250109e-03 -4.349338e-07 6.028457e-02 < Transition dipole moment: 13 -> 43 -6.364334e-03 -9.432015e-04 -1.457180e-03 6.596799e-03 -1.617653e-02 -2.397379e-03 -3.703782e-03 1.676739e-02 < Transition dipole moment: 13 -> 44 -1.866731e-02 -8.412943e-04 -1.097095e-04 1.868658e-02 -4.744757e-02 -2.138357e-03 -2.788538e-04 4.749655e-02 < Transition dipole moment: 13 -> 45 7.434689e-05 -1.752044e-05 -2.402356e-05 8.007220e-05 1.889710e-04 -4.453253e-05 -6.106180e-05 2.035233e-04 < Transition dipole moment: 13 -> 46 -3.542340e-04 -3.159564e-04 -1.868481e-05 4.750362e-04 -9.003733e-04 -8.030813e-04 -4.749206e-05 1.207422e-03 < Transition dipole moment: 13 -> 47 -4.424165e-04 -4.463578e-04 2.764484e-05 6.290723e-04 -1.124511e-03 -1.134529e-03 7.026618e-05 1.598943e-03 < Transition dipole moment: 13 -> 48 -1.081725e-04 3.229614e-04 -1.956388e-04 3.927848e-04 -2.749471e-04 8.208861e-04 -4.972642e-04 9.983595e-04 < Transition dipole moment: 13 -> 49 -1.541079e-03 -6.475224e-05 -4.869256e-04 1.617472e-03 -3.917034e-03 -1.645838e-04 -1.237642e-03 4.111204e-03 < Transition dipole moment: 14 -> 15 -6.581522e-02 -1.204835e-02 4.669270e-03 6.707166e-02 -1.672856e-01 -3.062385e-02 1.186810e-02 1.704792e-01 < Transition dipole moment: 14 -> 16 8.451517e-02 6.404511e-03 3.208505e-03 8.481820e-02 2.148162e-01 1.627865e-02 8.155207e-03 2.155864e-01 < Transition dipole moment: 14 -> 17 4.365862e-02 1.023070e-02 1.414451e-03 4.486360e-02 1.109692e-01 2.600384e-02 3.595176e-03 1.140319e-01 < Transition dipole moment: 14 -> 18 -2.325406e-01 -4.102118e-02 -1.044807e-02 2.363621e-01 -5.910594e-01 -1.042655e-01 -2.655634e-02 6.007727e-01 < Transition dipole moment: 14 -> 19 1.090444e-01 1.024373e-02 1.920913e-03 1.095414e-01 2.771634e-01 2.603698e-02 4.882476e-03 2.784265e-01 < Transition dipole moment: 14 -> 20 -1.829095e-02 -1.501041e-03 1.191167e-04 1.835282e-02 -4.649096e-02 -3.815267e-03 3.027644e-04 4.664822e-02 < Transition dipole moment: 14 -> 21 -9.375780e-04 -3.715096e-04 -4.217646e-04 1.093141e-03 -2.383086e-03 -9.442833e-04 -1.072019e-03 2.778488e-03 < Transition dipole moment: 14 -> 22 4.358954e-03 1.524168e-03 -1.110770e-05 4.617758e-03 1.107936e-02 3.874050e-03 -2.823297e-05 1.173717e-02 < Transition dipole moment: 14 -> 23 -1.032867e-03 6.286167e-04 1.644605e-04 1.220254e-03 -2.625286e-03 1.597785e-03 4.180170e-04 3.101577e-03 < Transition dipole moment: 14 -> 24 4.746339e-04 2.423011e-03 -7.216720e-04 2.572367e-03 1.206399e-03 6.158682e-03 -1.834308e-03 6.538306e-03 < Transition dipole moment: 14 -> 25 -1.441139e-02 -2.647825e-04 -1.252233e-03 1.446811e-02 -3.663010e-02 -6.730100e-04 -3.182858e-03 3.677428e-02 < Transition dipole moment: 14 -> 26 9.943556e-03 5.021576e-04 3.848613e-05 9.956302e-03 2.527400e-02 1.276358e-03 9.782201e-05 2.530640e-02 < Transition dipole moment: 14 -> 27 3.305267e-03 4.994801e-04 -7.115307e-04 3.417681e-03 8.401151e-03 1.269552e-03 -1.808531e-03 8.686880e-03 < Transition dipole moment: 14 -> 28 1.735629e-02 2.536390e-03 6.355940e-04 1.755215e-02 4.411530e-02 6.446862e-03 1.615519e-03 4.461313e-02 < Transition dipole moment: 14 -> 29 5.853192e-03 1.311679e-03 4.331556e-04 6.013982e-03 1.487733e-02 3.333956e-03 1.100972e-03 1.528602e-02 < Transition dipole moment: 14 -> 30 -7.171259e-03 4.809447e-03 -1.267276e-03 8.727183e-03 -1.822753e-02 1.222440e-02 -3.221096e-03 2.218229e-02 < Transition dipole moment: 14 -> 31 1.200012e-03 1.554316e-03 5.496414e-04 2.039126e-03 3.050127e-03 3.950679e-03 1.397049e-03 5.182942e-03 < Transition dipole moment: 14 -> 32 -1.388386e-02 -7.172528e-04 -1.063722e-04 1.390278e-02 -3.528925e-02 -1.823075e-03 -2.703711e-04 3.533734e-02 < Transition dipole moment: 14 -> 33 1.020798e-02 1.502060e-03 8.294227e-04 1.035118e-02 2.594610e-02 3.817856e-03 2.108183e-03 2.631009e-02 < Transition dipole moment: 14 -> 34 5.839565e-03 8.489927e-04 2.289827e-05 5.901003e-03 1.484270e-02 2.157925e-03 5.820160e-05 1.499886e-02 < Transition dipole moment: 14 -> 35 -8.179627e-04 -6.477626e-04 -8.981309e-04 1.376698e-03 -2.079054e-03 -1.646449e-03 -2.282821e-03 3.499219e-03 < Transition dipole moment: 14 -> 36 1.870812e-02 1.635964e-03 3.171447e-04 1.878219e-02 4.755131e-02 4.158207e-03 8.061017e-04 4.773958e-02 < Transition dipole moment: 14 -> 37 8.620465e-03 4.975545e-04 1.057919e-03 8.699378e-03 2.191104e-02 1.264658e-03 2.688962e-03 2.211162e-02 < Transition dipole moment: 14 -> 38 4.544124e-03 1.296292e-04 -8.763901e-05 4.546818e-03 1.155001e-02 3.294846e-04 -2.227562e-04 1.155686e-02 < Transition dipole moment: 14 -> 39 -2.019774e-03 -4.565378e-04 -2.654068e-04 2.087667e-03 -5.133755e-03 -1.160403e-03 -6.745970e-04 5.306322e-03 < Transition dipole moment: 14 -> 40 -2.185069e-03 -3.593136e-04 2.113284e-05 2.214516e-03 -5.553894e-03 -9.132843e-04 5.371434e-05 5.628739e-03 < Transition dipole moment: 14 -> 41 -4.856877e-03 1.135511e-03 -1.635852e-04 4.990531e-03 -1.234495e-02 2.886181e-03 -4.157922e-04 1.268467e-02 < Transition dipole moment: 14 -> 42 -9.501469e-03 -8.204030e-04 -1.472406e-04 9.537959e-03 -2.415033e-02 -2.085257e-03 -3.742483e-04 2.424308e-02 < Transition dipole moment: 14 -> 43 5.108854e-03 5.335293e-04 6.345926e-04 5.175688e-03 1.298541e-02 1.356097e-03 1.612974e-03 1.315529e-02 < Transition dipole moment: 14 -> 44 8.285709e-03 8.887793e-04 2.537021e-04 8.337102e-03 2.106018e-02 2.259052e-03 6.448465e-04 2.119080e-02 < Transition dipole moment: 14 -> 45 8.197988e-04 3.116471e-04 1.969396e-04 8.988766e-04 2.083721e-03 7.921280e-04 5.005707e-04 2.284717e-03 < Transition dipole moment: 14 -> 46 5.247903e-04 1.833014e-04 -8.901425e-05 5.629634e-04 1.333884e-03 4.659057e-04 -2.262517e-04 1.430911e-03 < Transition dipole moment: 14 -> 47 4.938162e-04 2.289636e-04 8.258300e-06 5.443776e-04 1.255156e-03 5.819675e-04 2.099051e-05 1.383670e-03 < Transition dipole moment: 14 -> 48 -1.498716e-04 -3.042854e-04 8.192244e-05 3.489447e-04 -3.809357e-04 -7.734164e-04 2.082261e-04 8.869290e-04 < Transition dipole moment: 14 -> 49 2.400650e-03 1.817856e-04 2.477780e-04 2.420240e-03 6.101845e-03 4.620529e-04 6.297890e-04 6.151637e-03 < Transition dipole moment: 15 -> 16 6.443669e-02 1.060925e-02 -4.275862e-03 6.544407e-02 1.637818e-01 2.696603e-02 -1.086816e-02 1.663423e-01 < Transition dipole moment: 15 -> 17 6.397301e-02 7.046599e-04 -1.880511e-03 6.400453e-02 1.626032e-01 1.791067e-03 -4.779782e-03 1.626833e-01 < Transition dipole moment: 15 -> 18 1.673015e-01 3.128863e-02 -1.460523e-02 1.708277e-01 4.252382e-01 7.952779e-02 -3.712279e-02 4.342007e-01 < Transition dipole moment: 15 -> 19 2.762305e-02 3.951094e-03 -9.439284e-04 2.792015e-02 7.021080e-02 1.004268e-02 -2.399227e-03 7.096597e-02 < Transition dipole moment: 15 -> 20 -1.272025e-02 -8.111595e-03 2.139217e-03 1.523742e-02 -3.233165e-02 -2.061762e-02 5.437348e-03 3.872966e-02 < Transition dipole moment: 15 -> 21 -1.562842e-02 -2.822559e-03 7.357168e-04 1.589829e-02 -3.972349e-02 -7.174232e-03 1.870006e-03 4.040943e-02 < Transition dipole moment: 15 -> 22 3.039806e-03 5.748953e-04 -1.726786e-04 3.098506e-03 7.726417e-03 1.461238e-03 -4.389052e-04 7.875619e-03 < Transition dipole moment: 15 -> 23 -7.801809e-02 -1.225423e-02 -3.787984e-04 7.897552e-02 -1.983022e-01 -3.114716e-02 -9.628097e-04 2.007358e-01 < Transition dipole moment: 15 -> 24 -4.671642e-03 1.391871e-04 -3.670921e-04 4.688110e-03 -1.187413e-02 3.537784e-04 -9.330552e-04 1.191599e-02 < Transition dipole moment: 15 -> 25 6.250660e-03 1.074579e-03 -8.446770e-06 6.342361e-03 1.588760e-02 2.731308e-03 -2.146955e-05 1.612068e-02 < Transition dipole moment: 15 -> 26 1.073568e-02 -7.829339e-04 -2.638163e-04 1.076742e-02 2.728739e-02 -1.990020e-03 -6.705542e-04 2.736807e-02 < Transition dipole moment: 15 -> 27 -1.839899e-03 -9.209998e-04 5.937098e-04 2.141486e-03 -4.676558e-03 -2.340948e-03 1.509060e-03 5.443114e-03 < Transition dipole moment: 15 -> 28 -1.716377e-03 -1.150416e-04 5.343696e-04 1.801315e-03 -4.362595e-03 -2.924068e-04 1.358232e-03 4.578486e-03 < Transition dipole moment: 15 -> 29 -2.158909e-03 -2.592468e-03 8.134452e-05 3.374670e-03 -5.487401e-03 -6.589398e-03 2.067572e-04 8.577557e-03 < Transition dipole moment: 15 -> 30 -3.842329e-03 -1.156908e-03 1.152081e-04 4.014374e-03 -9.766227e-03 -2.940567e-03 2.928298e-04 1.020352e-02 < Transition dipole moment: 15 -> 31 1.411994e-02 3.768753e-04 -3.570629e-04 1.412948e-02 3.588932e-02 9.579216e-04 -9.075637e-04 3.591358e-02 < Transition dipole moment: 15 -> 32 -5.746537e-04 4.333597e-04 -2.965021e-05 7.203517e-04 -1.460624e-03 1.101491e-03 -7.536332e-05 1.830952e-03 < Transition dipole moment: 15 -> 33 1.308020e-02 2.115888e-03 -6.280166e-04 1.326510e-02 3.324655e-02 5.378053e-03 -1.596259e-03 3.371653e-02 < Transition dipole moment: 15 -> 34 -7.793182e-04 -1.050325e-04 1.132931e-04 7.944835e-04 -1.980830e-03 -2.669661e-04 2.879625e-04 2.019376e-03 < Transition dipole moment: 15 -> 35 1.382654e-03 -2.430184e-04 -1.659907e-04 1.413628e-03 3.514357e-03 -6.176914e-04 -4.219064e-04 3.593084e-03 < Transition dipole moment: 15 -> 36 3.460359e-03 3.273938e-05 -1.052247e-04 3.462113e-03 8.795357e-03 8.321523e-05 -2.674545e-04 8.799816e-03 < Transition dipole moment: 15 -> 37 -7.477305e-04 1.111529e-04 1.229580e-04 7.658816e-04 -1.900542e-03 2.825225e-04 3.125283e-04 1.946677e-03 < Transition dipole moment: 15 -> 38 8.346977e-03 1.443686e-03 3.470192e-04 8.478011e-03 2.121590e-02 3.669485e-03 8.820350e-04 2.154896e-02 < Transition dipole moment: 15 -> 39 3.537050e-03 1.279532e-03 -6.002892e-05 3.761852e-03 8.990286e-03 3.252246e-03 -1.525783e-04 9.561675e-03 < Transition dipole moment: 15 -> 40 1.905231e-03 -7.006522e-04 1.096057e-04 2.032936e-03 4.842614e-03 -1.780881e-03 2.785900e-04 5.167210e-03 < Transition dipole moment: 15 -> 41 4.859309e-04 1.409563e-05 6.057022e-06 4.861730e-04 1.235113e-03 3.582752e-05 1.539542e-05 1.235729e-03 < Transition dipole moment: 15 -> 42 -1.982018e-03 -8.202969e-06 4.166327e-05 1.982473e-03 -5.037788e-03 -2.084987e-05 1.058975e-04 5.038944e-03 < Transition dipole moment: 15 -> 43 -6.262859e-04 5.579041e-05 7.252942e-05 6.329353e-04 -1.591860e-03 1.418051e-04 1.843514e-04 1.608761e-03 < Transition dipole moment: 15 -> 44 1.284787e-03 -3.360366e-05 -7.362297e-05 1.287333e-03 3.265602e-03 -8.541201e-05 -1.871310e-04 3.272074e-03 < Transition dipole moment: 15 -> 45 -2.423330e-03 -5.360537e-04 -1.681667e-04 2.487602e-03 -6.159492e-03 -1.362513e-03 -4.274371e-04 6.322855e-03 < Transition dipole moment: 15 -> 46 3.547429e-03 6.464503e-04 -3.942826e-05 3.606065e-03 9.016668e-03 1.643113e-03 -1.002167e-04 9.165706e-03 < Transition dipole moment: 15 -> 47 -5.647257e-04 -1.514102e-04 -8.389384e-06 5.847311e-04 -1.435390e-03 -3.848465e-04 -2.132369e-05 1.486239e-03 < Transition dipole moment: 15 -> 48 -2.464545e-04 -1.432934e-04 2.865806e-05 2.865207e-04 -6.264249e-04 -3.642155e-04 7.284154e-05 7.282630e-04 < Transition dipole moment: 15 -> 49 -5.199045e-04 3.885984e-06 2.786964e-05 5.206654e-04 -1.321466e-03 9.877187e-06 7.083758e-05 1.323400e-03 < Transition dipole moment: 16 -> 17 -2.493340e-01 4.845928e-02 -4.318237e-04 2.539998e-01 -6.337438e-01 1.231712e-01 -1.097587e-03 6.456033e-01 < Transition dipole moment: 16 -> 18 4.319411e-02 7.706674e-03 -1.367826e-03 4.389755e-02 1.097885e-01 1.958842e-02 -3.476669e-03 1.115765e-01 < Transition dipole moment: 16 -> 19 -9.286660e-03 6.576653e-04 -3.557855e-03 9.966590e-03 -2.360434e-02 1.671619e-03 -9.043168e-03 2.533255e-02 < Transition dipole moment: 16 -> 20 -1.879985e-01 2.796915e-02 -4.810145e-03 1.901285e-01 -4.778445e-01 7.109051e-02 -1.222617e-02 4.832584e-01 < Transition dipole moment: 16 -> 21 -5.088769e-04 -1.524238e-03 1.936558e-05 1.607057e-03 -1.293436e-03 -3.874228e-03 4.922240e-05 4.084733e-03 < Transition dipole moment: 16 -> 22 3.900815e-03 -6.265671e-04 1.275102e-03 4.151485e-03 9.914884e-03 -1.592575e-03 3.240988e-03 1.055202e-02 < Transition dipole moment: 16 -> 23 -1.084665e-02 -3.373594e-04 2.541902e-04 1.085488e-02 -2.756945e-02 -8.574823e-04 6.460872e-04 2.759035e-02 < Transition dipole moment: 16 -> 24 6.518518e-02 -4.419426e-03 4.005786e-03 6.545751e-02 1.656842e-01 -1.123306e-02 1.018169e-02 1.663764e-01 < Transition dipole moment: 16 -> 25 -3.905585e-02 -7.320006e-03 2.144393e-04 3.973648e-02 -9.927009e-02 -1.860560e-02 5.450505e-04 1.010001e-01 < Transition dipole moment: 16 -> 26 3.475210e-03 -9.293497e-04 -1.354225e-04 3.599877e-03 8.833106e-03 -2.362172e-03 -3.442098e-04 9.149978e-03 < Transition dipole moment: 16 -> 27 -3.376820e-03 1.480015e-03 -4.424234e-06 3.686920e-03 -8.583021e-03 3.761824e-03 -1.124528e-05 9.371217e-03 < Transition dipole moment: 16 -> 28 -3.895275e-03 -4.825785e-03 -1.251510e-03 6.326741e-03 -9.900805e-03 -1.226592e-02 -3.181021e-03 1.608097e-02 < Transition dipole moment: 16 -> 29 -2.411619e-03 7.881144e-04 3.011793e-04 2.554945e-03 -6.129726e-03 2.003187e-03 7.655215e-04 6.494023e-03 < Transition dipole moment: 16 -> 30 2.039764e-03 5.813128e-03 -7.945771e-04 6.211638e-03 5.184565e-03 1.477550e-02 -2.019614e-03 1.578841e-02 < Transition dipole moment: 16 -> 31 -1.629074e-03 -1.206985e-03 -2.604973e-04 2.044152e-03 -4.140694e-03 -3.067852e-03 -6.621182e-04 5.195716e-03 < Transition dipole moment: 16 -> 32 5.342285e-03 -1.149482e-03 3.741893e-05 5.464680e-03 1.357874e-02 -2.921693e-03 9.510945e-05 1.388983e-02 < Transition dipole moment: 16 -> 33 -1.677505e-03 7.812856e-04 -1.009197e-04 1.853272e-03 -4.263794e-03 1.985830e-03 -2.565123e-04 4.710548e-03 < Transition dipole moment: 16 -> 34 4.772338e-04 1.119434e-04 -8.966833e-04 1.021922e-03 1.213008e-03 2.845317e-04 -2.279142e-03 2.597467e-03 < Transition dipole moment: 16 -> 35 -9.167680e-03 3.731774e-04 9.346535e-05 9.175748e-03 -2.330192e-02 9.485225e-04 2.375653e-04 2.332243e-02 < Transition dipole moment: 16 -> 36 -5.742955e-03 1.831289e-03 2.031003e-04 6.031285e-03 -1.459714e-02 4.654674e-03 5.162295e-04 1.533000e-02 < Transition dipole moment: 16 -> 37 1.185492e-02 1.581168e-03 -2.045308e-04 1.196165e-02 3.013221e-02 4.018928e-03 -5.198655e-04 3.040349e-02 < Transition dipole moment: 16 -> 38 -5.205349e-04 3.229570e-05 5.232728e-05 5.241543e-04 -1.323068e-03 8.208751e-05 1.330027e-04 1.332268e-03 < Transition dipole moment: 16 -> 39 6.635948e-04 7.449206e-05 2.038194e-05 6.680737e-04 1.686690e-03 1.893400e-04 5.180575e-05 1.698074e-03 < Transition dipole moment: 16 -> 40 -1.707006e-02 3.254213e-03 -2.934849e-04 1.737996e-02 -4.338777e-02 8.271387e-03 -7.459644e-04 4.417546e-02 < Transition dipole moment: 16 -> 41 -1.482984e-02 3.114142e-03 3.970423e-04 1.515849e-02 -3.769371e-02 7.915362e-03 1.009181e-03 3.852904e-02 < Transition dipole moment: 16 -> 42 5.036422e-03 -8.780962e-04 -9.398284e-05 5.113260e-03 1.280131e-02 -2.231898e-03 -2.388806e-04 1.299661e-02 < Transition dipole moment: 16 -> 43 6.796945e-03 4.762713e-04 -1.514206e-04 6.815293e-03 1.727611e-02 1.210561e-03 -3.848728e-04 1.732275e-02 < Transition dipole moment: 16 -> 44 -1.024575e-03 1.303610e-03 3.716175e-04 1.699191e-03 -2.604211e-03 3.313446e-03 9.445576e-04 4.318915e-03 < Transition dipole moment: 16 -> 45 -1.194390e-05 -9.142096e-05 -4.377765e-05 1.020634e-04 -3.035838e-05 -2.323689e-04 -1.112717e-04 2.594193e-04 < Transition dipole moment: 16 -> 46 8.826323e-04 6.707393e-05 3.408206e-05 8.858331e-04 2.243428e-03 1.704849e-04 8.662798e-05 2.251564e-03 < Transition dipole moment: 16 -> 47 2.916909e-03 2.824896e-04 1.649540e-04 2.935195e-03 7.414045e-03 7.180170e-04 4.192712e-04 7.460523e-03 < Transition dipole moment: 16 -> 48 -3.879443e-03 1.339670e-05 -2.003190e-04 3.884635e-03 -9.860563e-03 3.405102e-05 -5.091602e-04 9.873758e-03 < Transition dipole moment: 16 -> 49 4.085379e-03 5.520033e-05 1.002817e-05 4.085764e-03 1.038400e-02 1.403053e-04 2.548907e-05 1.038498e-02 < Transition dipole moment: 17 -> 18 3.764482e-02 1.122025e-03 -5.355735e-04 3.766535e-02 9.568361e-02 2.851904e-03 -1.361292e-03 9.573579e-02 < Transition dipole moment: 17 -> 19 1.331150e-01 -1.387770e-02 -1.612080e-03 1.338461e-01 3.383446e-01 -3.527359e-02 -4.097501e-03 3.402030e-01 < Transition dipole moment: 17 -> 20 1.619039e-02 -1.828241e-02 6.581257e-03 2.529206e-02 4.115187e-02 -4.646927e-02 1.672789e-02 6.428601e-02 < Transition dipole moment: 17 -> 21 -4.662755e-04 -1.431667e-03 -2.825590e-05 1.505948e-03 -1.185154e-03 -3.638934e-03 -7.181934e-05 3.827739e-03 < Transition dipole moment: 17 -> 22 -8.251188e-03 3.385538e-03 9.384770e-04 8.967982e-03 -2.097243e-02 8.605181e-03 2.385371e-03 2.279434e-02 < Transition dipole moment: 17 -> 23 -2.901847e-04 -3.072073e-04 5.690296e-04 7.087864e-04 -7.375761e-04 -7.808431e-04 1.446329e-03 1.801556e-03 < Transition dipole moment: 17 -> 24 -3.796062e-02 7.398636e-03 -5.323646e-03 3.903959e-02 -9.648629e-02 1.880546e-02 -1.353136e-02 9.922877e-02 < Transition dipole moment: 17 -> 25 -3.782210e-02 -3.526874e-03 -9.467324e-04 3.799798e-02 -9.613422e-02 -8.964420e-03 -2.406354e-03 9.658126e-02 < Transition dipole moment: 17 -> 26 -5.570447e-03 -2.911362e-04 -4.229311e-04 5.594061e-03 -1.415867e-02 -7.399945e-04 -1.074984e-03 1.421869e-02 < Transition dipole moment: 17 -> 27 1.509446e-03 9.566814e-04 2.489593e-04 1.804341e-03 3.836631e-03 2.431642e-03 6.327916e-04 4.586179e-03 < Transition dipole moment: 17 -> 28 1.786661e-03 -1.071074e-03 -1.013312e-03 2.316497e-03 4.541240e-03 -2.722400e-03 -2.575582e-03 5.887948e-03 < Transition dipole moment: 17 -> 29 -5.357338e-03 6.888469e-04 4.715711e-04 5.421988e-03 -1.361700e-02 1.750874e-03 1.198615e-03 1.378132e-02 < Transition dipole moment: 17 -> 30 1.058656e-02 4.499195e-03 -1.977040e-04 1.150465e-02 2.690835e-02 1.143581e-02 -5.025134e-04 2.924191e-02 < Transition dipole moment: 17 -> 31 3.747411e-03 -9.582083e-04 7.458150e-05 3.868696e-03 9.524970e-03 -2.435523e-03 1.895673e-04 9.833247e-03 < Transition dipole moment: 17 -> 32 1.675048e-04 -3.777805e-04 -3.812591e-05 4.150055e-04 4.257548e-04 -9.602225e-04 -9.690642e-05 1.054839e-03 < Transition dipole moment: 17 -> 33 5.802258e-04 3.797192e-04 -1.733477e-05 6.936491e-04 1.474787e-03 9.651501e-04 -4.406060e-05 1.763081e-03 < Transition dipole moment: 17 -> 34 9.748184e-03 -1.473936e-03 -5.928711e-04 9.876795e-03 2.477742e-02 -3.746372e-03 -1.506928e-03 2.510431e-02 < Transition dipole moment: 17 -> 35 8.829061e-04 -1.494479e-03 -1.717581e-04 1.744274e-03 2.244124e-03 -3.798587e-03 -4.365657e-04 4.433503e-03 < Transition dipole moment: 17 -> 36 6.433377e-03 1.007252e-03 3.009842e-04 6.518703e-03 1.635202e-02 2.560181e-03 7.650257e-04 1.656889e-02 < Transition dipole moment: 17 -> 37 1.262007e-02 1.642619e-03 4.777008e-04 1.273548e-02 3.207702e-02 4.175121e-03 1.214194e-03 3.237037e-02 < Transition dipole moment: 17 -> 38 -4.087015e-04 1.884241e-04 -2.218427e-07 4.500451e-04 -1.038816e-03 4.789264e-04 -5.638680e-07 1.143901e-03 < Transition dipole moment: 17 -> 39 -3.286450e-04 2.363140e-04 -3.189748e-05 4.060410e-04 -8.353324e-04 6.006504e-04 -8.107533e-05 1.032053e-03 < Transition dipole moment: 17 -> 40 -1.382777e-02 2.195742e-03 -1.025950e-05 1.400102e-02 -3.514670e-02 5.581021e-03 -2.607705e-05 3.558706e-02 < Transition dipole moment: 17 -> 41 1.893243e-02 -2.488674e-03 -6.666145e-04 1.910693e-02 4.812145e-02 -6.325579e-03 -1.694365e-03 4.856499e-02 < Transition dipole moment: 17 -> 42 -1.510834e-03 -6.219706e-04 -1.224040e-04 1.638429e-03 -3.840159e-03 -1.580892e-03 -3.111201e-04 4.164473e-03 < Transition dipole moment: 17 -> 43 6.283552e-03 8.686026e-04 2.391251e-04 6.347809e-03 1.597120e-02 2.207768e-03 6.077954e-04 1.613452e-02 < Transition dipole moment: 17 -> 44 3.871680e-03 1.002371e-03 3.814705e-04 4.017484e-03 9.840831e-03 2.547773e-03 9.696015e-04 1.021143e-02 < Transition dipole moment: 17 -> 45 -3.158948e-04 -1.217093e-04 -3.160175e-05 3.400020e-04 -8.029246e-04 -3.093542e-04 -8.032365e-05 8.641990e-04 < Transition dipole moment: 17 -> 46 9.224781e-05 1.303087e-04 7.742387e-06 1.598435e-04 2.344706e-04 3.312117e-04 1.967919e-05 4.062818e-04 < Transition dipole moment: 17 -> 47 -1.496863e-05 6.077198e-04 3.639160e-05 6.089924e-04 -3.804647e-05 1.544670e-03 9.249824e-05 1.547905e-03 < Transition dipole moment: 17 -> 48 2.770354e-03 -5.258700e-04 3.238164e-04 2.838354e-03 7.041538e-03 -1.336629e-03 8.230593e-04 7.214379e-03 < Transition dipole moment: 17 -> 49 1.985885e-03 3.934127e-04 2.714259e-05 2.024660e-03 5.047617e-03 9.999555e-04 6.898960e-05 5.146174e-03 < Transition dipole moment: 18 -> 19 3.616760e-02 7.337551e-04 -6.597327e-04 3.618105e-02 9.192888e-02 1.865020e-03 -1.676874e-03 9.196308e-02 < Transition dipole moment: 18 -> 20 -5.807231e-03 -3.978503e-03 8.186277e-04 7.086788e-03 -1.476051e-02 -1.011235e-02 2.080745e-03 1.801282e-02 < Transition dipole moment: 18 -> 21 -2.704896e-02 -3.465143e-03 -1.343282e-04 2.727034e-02 -6.875162e-02 -8.807517e-03 -3.414283e-04 6.931431e-02 < Transition dipole moment: 18 -> 22 -2.057514e-03 3.177792e-04 -3.711913e-05 2.082240e-03 -5.229679e-03 8.077143e-04 -9.434743e-05 5.292527e-03 < Transition dipole moment: 18 -> 23 5.131377e-02 7.650287e-03 4.104006e-03 5.204299e-02 1.304266e-01 1.944509e-02 1.043135e-02 1.322801e-01 < Transition dipole moment: 18 -> 24 6.244035e-03 8.041703e-04 6.530966e-04 6.329391e-03 1.587076e-02 2.043997e-03 1.660006e-03 1.608771e-02 < Transition dipole moment: 18 -> 25 1.283580e-03 -2.707273e-04 -1.305464e-04 1.318300e-03 3.262536e-03 -6.881202e-04 -3.318159e-04 3.350784e-03 < Transition dipole moment: 18 -> 26 6.072821e-03 6.475538e-05 2.450418e-03 6.548885e-03 1.543558e-02 1.645918e-04 6.228343e-03 1.664561e-02 < Transition dipole moment: 18 -> 27 -1.343145e-02 -6.672219e-03 6.882628e-04 1.501320e-02 -3.413936e-02 -1.695909e-02 1.749390e-03 3.815975e-02 < Transition dipole moment: 18 -> 28 -1.349513e-02 1.182294e-04 4.284097e-04 1.350244e-02 -3.430120e-02 3.005092e-04 1.088909e-03 3.431980e-02 < Transition dipole moment: 18 -> 29 -1.431121e-02 1.470347e-03 6.854289e-04 1.440286e-02 -3.637547e-02 3.737250e-03 1.742187e-03 3.660843e-02 < Transition dipole moment: 18 -> 30 -3.446391e-03 -5.606904e-04 2.763787e-04 3.502623e-03 -8.759854e-03 -1.425133e-03 7.024846e-04 8.902783e-03 < Transition dipole moment: 18 -> 31 -1.713997e-02 -2.025903e-04 -2.130738e-04 1.714249e-02 -4.356547e-02 -5.149332e-04 -5.415798e-04 4.357187e-02 < Transition dipole moment: 18 -> 32 -4.006666e-03 -1.803937e-04 -1.177022e-04 4.012452e-03 -1.018393e-02 -4.585151e-04 -2.991693e-04 1.019864e-02 < Transition dipole moment: 18 -> 33 1.156426e-02 1.745918e-03 1.159780e-05 1.169532e-02 2.939343e-02 4.437682e-03 2.947867e-05 2.972655e-02 < Transition dipole moment: 18 -> 34 2.265657e-03 2.667222e-04 1.475815e-04 2.286072e-03 5.758727e-03 6.779404e-04 3.751148e-04 5.810616e-03 < Transition dipole moment: 18 -> 35 1.961760e-03 -1.774144e-05 1.761220e-04 1.969730e-03 4.986298e-03 -4.509426e-05 4.476576e-04 5.006555e-03 < Transition dipole moment: 18 -> 36 3.818103e-03 -1.310733e-04 -1.725239e-04 3.824246e-03 9.704652e-03 -3.331552e-04 -4.385122e-04 9.720265e-03 < Transition dipole moment: 18 -> 37 -2.072122e-03 6.305015e-05 -1.048071e-04 2.075728e-03 -5.266809e-03 1.602575e-04 -2.663931e-04 5.275976e-03 < Transition dipole moment: 18 -> 38 -1.150606e-02 -1.977378e-03 -8.108579e-04 1.170286e-02 -2.924549e-02 -5.025995e-03 -2.060996e-03 2.974570e-02 < Transition dipole moment: 18 -> 39 -1.036204e-02 -2.180888e-03 5.939270e-04 1.060570e-02 -2.633769e-02 -5.543266e-03 1.509612e-03 2.695702e-02 < Transition dipole moment: 18 -> 40 3.776763e-04 -6.120192e-05 -4.369311e-05 3.850898e-04 9.599575e-04 -1.555598e-04 -1.110568e-04 9.788008e-04 < Transition dipole moment: 18 -> 41 7.109556e-04 -3.530192e-04 2.991995e-05 7.943397e-04 1.807069e-03 -8.972854e-04 7.604895e-05 2.019011e-03 < Transition dipole moment: 18 -> 42 -1.943700e-03 1.286953e-04 9.646564e-05 1.950343e-03 -4.940394e-03 3.271108e-04 2.451912e-04 4.957279e-03 < Transition dipole moment: 18 -> 43 -9.814415e-04 7.610564e-05 -2.202042e-05 9.846341e-04 -2.494576e-03 1.934413e-04 -5.597034e-05 2.502691e-03 < Transition dipole moment: 18 -> 44 1.019897e-03 -1.978175e-04 -1.418216e-04 1.048540e-03 2.592321e-03 -5.028020e-04 -3.604746e-04 2.665123e-03 < Transition dipole moment: 18 -> 45 7.008644e-03 1.431755e-03 2.640540e-04 7.158264e-03 1.781420e-02 3.639159e-03 6.711585e-04 1.819450e-02 < Transition dipole moment: 18 -> 46 4.259402e-04 1.872871e-04 6.528505e-04 8.016953e-04 1.082632e-03 4.760364e-04 1.659381e-03 2.037707e-03 < Transition dipole moment: 18 -> 47 -9.103547e-04 -5.464101e-05 -1.409899e-04 9.228269e-04 -2.313891e-03 -1.388836e-04 -3.583606e-04 2.345592e-03 < Transition dipole moment: 18 -> 48 2.252706e-05 2.016425e-04 -1.987996e-06 2.029067e-04 5.725808e-05 5.125243e-04 -5.052984e-06 5.157375e-04 < Transition dipole moment: 18 -> 49 -3.979853e-04 8.922446e-06 -3.673939e-05 3.997771e-04 -1.011578e-03 2.267860e-05 -9.338224e-05 1.016132e-03 < Transition dipole moment: 19 -> 20 4.275793e-02 -2.411229e-02 4.072193e-05 4.908813e-02 1.086798e-01 -6.128734e-02 1.035048e-04 1.247696e-01 < Transition dipole moment: 19 -> 21 -5.229893e-03 4.247209e-04 2.974847e-04 5.255537e-03 -1.329307e-02 1.079533e-03 7.561309e-04 1.335825e-02 < Transition dipole moment: 19 -> 22 1.468676e-02 -3.768874e-03 -2.546429e-03 1.537497e-02 3.733003e-02 -9.579525e-03 -6.472379e-03 3.907928e-02 < Transition dipole moment: 19 -> 23 9.397364e-04 -1.319802e-03 5.523470e-04 1.711745e-03 2.388572e-03 -3.354604e-03 1.403926e-03 4.350822e-03 < Transition dipole moment: 19 -> 24 3.149132e-03 8.702232e-03 -2.289970e-05 9.254534e-03 8.004297e-03 2.211887e-02 -5.820524e-05 2.352268e-02 < Transition dipole moment: 19 -> 25 -1.177432e-01 -1.153733e-02 -6.508855e-04 1.183088e-01 -2.992733e-01 -2.932497e-02 -1.654386e-03 3.007112e-01 < Transition dipole moment: 19 -> 26 -1.119781e-03 -5.456704e-04 -1.323807e-04 1.252673e-03 -2.846199e-03 -1.386956e-03 -3.364783e-04 3.183978e-03 < Transition dipole moment: 19 -> 27 7.266132e-04 1.007263e-03 1.181269e-04 1.247597e-03 1.846867e-03 2.560207e-03 3.002487e-04 3.171076e-03 < Transition dipole moment: 19 -> 28 -8.098926e-03 -1.111360e-02 -4.198799e-03 1.437827e-02 -2.058542e-02 -2.824795e-02 -1.067228e-02 3.654591e-02 < Transition dipole moment: 19 -> 29 -2.497840e-03 2.793024e-03 1.015996e-03 3.882323e-03 -6.348878e-03 7.099160e-03 2.582405e-03 9.867884e-03 < Transition dipole moment: 19 -> 30 3.187424e-02 1.371907e-02 -1.706170e-03 3.474322e-02 8.101626e-02 3.487041e-02 -4.336653e-03 8.830847e-02 < Transition dipole moment: 19 -> 31 -7.255073e-03 -3.252903e-03 -3.337877e-04 7.957944e-03 -1.844056e-02 -8.268058e-03 -8.484039e-04 2.022708e-02 < Transition dipole moment: 19 -> 32 1.199901e-02 -3.493873e-03 -3.839297e-04 1.250323e-02 3.049844e-02 -8.880542e-03 -9.758521e-04 3.178004e-02 < Transition dipole moment: 19 -> 33 -1.581121e-03 5.921421e-04 4.759656e-05 1.689036e-03 -4.018809e-03 1.505076e-03 1.209784e-04 4.293101e-03 < Transition dipole moment: 19 -> 34 -6.786831e-03 1.516119e-03 1.683455e-04 6.956151e-03 -1.725041e-02 3.853591e-03 4.278915e-04 1.768078e-02 < Transition dipole moment: 19 -> 35 1.333152e-02 2.239773e-03 7.616978e-05 1.351858e-02 3.388536e-02 5.692936e-03 1.936043e-04 3.436080e-02 < Transition dipole moment: 19 -> 36 -1.525864e-02 6.380329e-03 2.031718e-03 1.666321e-02 -3.878361e-02 1.621718e-02 5.164114e-03 4.235367e-02 < Transition dipole moment: 19 -> 37 1.730672e-02 -1.939003e-04 4.388500e-05 1.730787e-02 4.398931e-02 -4.928455e-04 1.115446e-04 4.399221e-02 < Transition dipole moment: 19 -> 38 -6.612998e-04 2.963289e-04 8.607452e-05 7.297514e-04 -1.680857e-03 7.531930e-04 2.187796e-04 1.854843e-03 < Transition dipole moment: 19 -> 39 -2.038987e-05 -3.505617e-05 -1.102446e-05 4.202643e-05 -5.182590e-05 -8.910391e-05 -2.802139e-05 1.068205e-04 < Transition dipole moment: 19 -> 40 6.315389e-03 -1.724912e-03 2.266971e-04 6.550637e-03 1.605212e-02 -4.384291e-03 5.762066e-04 1.665006e-02 < Transition dipole moment: 19 -> 41 2.700090e-05 7.067190e-04 4.247810e-05 7.085091e-04 6.862945e-05 1.796301e-03 1.079686e-04 1.800851e-03 < Transition dipole moment: 19 -> 42 1.277097e-02 -2.975189e-03 -8.746953e-04 1.314209e-02 3.246057e-02 -7.562178e-03 -2.223254e-03 3.340386e-02 < Transition dipole moment: 19 -> 43 1.159418e-02 -6.241475e-05 -1.137300e-04 1.159490e-02 2.946946e-02 -1.586425e-04 -2.890729e-04 2.947131e-02 < Transition dipole moment: 19 -> 44 -3.562719e-03 4.169690e-03 1.624204e-03 5.719905e-03 -9.055530e-03 1.059830e-02 4.128315e-03 1.453855e-02 < Transition dipole moment: 19 -> 45 -2.674652e-04 -3.304203e-04 -8.973502e-05 4.344739e-04 -6.798288e-04 -8.398449e-04 -2.280837e-04 1.104323e-03 < Transition dipole moment: 19 -> 46 -9.996641e-05 -1.763110e-04 -9.395007e-05 2.233953e-04 -2.540893e-04 -4.481379e-04 -2.387973e-04 5.678144e-04 < Transition dipole moment: 19 -> 47 2.802347e-05 -3.160328e-04 -1.747274e-04 3.622040e-04 7.122856e-05 -8.032755e-04 -4.441128e-04 9.206309e-04 < Transition dipole moment: 19 -> 48 -6.788217e-04 -7.613872e-04 -5.290519e-05 1.021425e-03 -1.725393e-03 -1.935254e-03 -1.344716e-04 2.596203e-03 < Transition dipole moment: 19 -> 49 3.568445e-03 1.221053e-04 9.447251e-06 3.570546e-03 9.070083e-03 3.103608e-04 2.401252e-05 9.075423e-03 < Transition dipole moment: 20 -> 21 2.743054e-03 -2.511007e-04 -1.105807e-04 2.756742e-03 6.972150e-03 -6.382343e-04 -2.810680e-04 7.006941e-03 < Transition dipole moment: 20 -> 22 -2.398261e-02 1.365584e-03 -5.069313e-04 2.402680e-02 -6.095771e-02 3.470969e-03 -1.288491e-03 6.107005e-02 < Transition dipole moment: 20 -> 23 -1.860101e-03 -3.660368e-04 -1.344392e-04 1.900535e-03 -4.727907e-03 -9.303731e-04 -3.417103e-04 4.830679e-03 < Transition dipole moment: 20 -> 24 4.206955e-03 3.656428e-03 1.445124e-03 5.758152e-03 1.069301e-02 9.293714e-03 3.673139e-03 1.463577e-02 < Transition dipole moment: 20 -> 25 -2.061884e-02 1.941444e-03 -1.327067e-03 2.075251e-02 -5.240787e-02 4.934659e-03 -3.373069e-03 5.274764e-02 < Transition dipole moment: 20 -> 26 -8.351355e-03 -1.679325e-03 -1.809878e-04 8.520447e-03 -2.122703e-02 -4.268419e-03 -4.600253e-04 2.165682e-02 < Transition dipole moment: 20 -> 27 2.227586e-03 2.213734e-04 3.454631e-04 2.265059e-03 5.661960e-03 5.626752e-04 8.780799e-04 5.757206e-03 < Transition dipole moment: 20 -> 28 -2.068380e-02 -4.342387e-03 -1.713177e-04 2.113540e-02 -5.257298e-02 -1.103725e-02 -4.354461e-04 5.372084e-02 < Transition dipole moment: 20 -> 29 1.181174e-02 2.401428e-03 -1.598510e-04 1.205445e-02 3.002246e-02 6.103824e-03 -4.063009e-04 3.063935e-02 < Transition dipole moment: 20 -> 30 -1.261776e-02 2.121895e-04 5.691550e-06 1.261955e-02 -3.207116e-02 5.393320e-04 1.446648e-05 3.207570e-02 < Transition dipole moment: 20 -> 31 -6.505780e-04 -1.016120e-03 7.786048e-05 1.209055e-03 -1.653605e-03 -2.582720e-03 1.979016e-04 3.073111e-03 < Transition dipole moment: 20 -> 32 -1.298547e-02 -5.617468e-04 -6.761224e-06 1.299762e-02 -3.300578e-02 -1.427818e-03 -1.718532e-05 3.303665e-02 < Transition dipole moment: 20 -> 33 2.662906e-03 2.149259e-05 1.119020e-04 2.665343e-03 6.768434e-03 5.462872e-05 2.844267e-04 6.774627e-03 < Transition dipole moment: 20 -> 34 8.308415e-03 -1.004610e-03 2.466084e-05 8.368967e-03 2.111789e-02 -2.553464e-03 6.268162e-05 2.127180e-02 < Transition dipole moment: 20 -> 35 1.099706e-02 2.383449e-04 5.788410e-05 1.099979e-02 2.795174e-02 6.058125e-04 1.471267e-04 2.795869e-02 < Transition dipole moment: 20 -> 36 4.363679e-03 -1.624377e-03 8.727667e-06 4.656219e-03 1.109137e-02 -4.128756e-03 2.218352e-05 1.183493e-02 < Transition dipole moment: 20 -> 37 -2.163593e-03 -1.025693e-03 4.907121e-04 2.444172e-03 -5.499306e-03 -2.607051e-03 1.247266e-03 6.212468e-03 < Transition dipole moment: 20 -> 38 -1.056223e-03 -1.632570e-04 -5.354996e-05 1.070107e-03 -2.684652e-03 -4.149581e-04 -1.361105e-04 2.719940e-03 < Transition dipole moment: 20 -> 39 1.404369e-03 4.963520e-04 -1.423604e-04 1.496290e-03 3.569550e-03 1.261601e-03 -3.618440e-04 3.803190e-03 < Transition dipole moment: 20 -> 40 -6.556559e-03 1.471960e-03 -9.431758e-05 6.720419e-03 -1.666511e-02 3.741350e-03 -2.397314e-04 1.708160e-02 < Transition dipole moment: 20 -> 41 2.081009e-03 -6.462268e-04 4.882851e-04 2.233077e-03 5.289399e-03 -1.642545e-03 1.241097e-03 5.675916e-03 < Transition dipole moment: 20 -> 42 -8.464576e-04 9.259800e-04 4.338304e-06 1.254571e-03 -2.151481e-03 2.353607e-03 1.102687e-05 3.188802e-03 < Transition dipole moment: 20 -> 43 -7.277909e-04 -4.306206e-04 1.627591e-04 8.611644e-04 -1.849860e-03 -1.094529e-03 4.136925e-04 2.188862e-03 < Transition dipole moment: 20 -> 44 3.951738e-04 -8.542971e-04 2.779006e-05 9.416784e-04 1.004432e-03 -2.171407e-03 7.063531e-05 2.393508e-03 < Transition dipole moment: 20 -> 45 2.743155e-04 -3.963686e-05 6.222773e-05 2.840640e-04 6.972406e-04 -1.007469e-04 1.581671e-04 7.220189e-04 < Transition dipole moment: 20 -> 46 1.043588e-03 4.755543e-05 -7.228530e-05 1.047169e-03 2.652537e-03 1.208739e-04 -1.837309e-04 2.661638e-03 < Transition dipole moment: 20 -> 47 2.355988e-03 -7.949861e-04 1.377794e-05 2.486538e-03 5.988325e-03 -2.020653e-03 3.502004e-05 6.320151e-03 < Transition dipole moment: 20 -> 48 -7.639173e-05 1.373624e-03 7.911168e-05 1.378019e-03 -1.941684e-04 3.491405e-03 2.010819e-04 3.502577e-03 < Transition dipole moment: 20 -> 49 -1.298707e-03 -2.669190e-04 -7.144512e-05 1.327777e-03 -3.300986e-03 -6.784405e-04 -1.815954e-04 3.374873e-03 < Transition dipole moment: 21 -> 22 -7.812474e-05 -6.274928e-04 1.396078e-04 6.475655e-04 -1.985733e-04 -1.594928e-03 3.548477e-04 1.645948e-03 < Transition dipole moment: 21 -> 23 9.069654e-03 1.084595e-03 -6.707094e-06 9.134277e-03 2.305277e-02 2.756766e-03 -1.704774e-05 2.321702e-02 < Transition dipole moment: 21 -> 24 1.031209e-03 4.473133e-04 -5.054083e-05 1.125183e-03 2.621073e-03 1.136957e-03 -1.284620e-04 2.859930e-03 < Transition dipole moment: 21 -> 25 -3.622446e-03 -2.504784e-04 -2.335266e-04 3.638597e-03 -9.207340e-03 -6.366528e-04 -5.935655e-04 9.248392e-03 < Transition dipole moment: 21 -> 26 1.187870e-02 4.270793e-03 4.936404e-04 1.263277e-02 3.019266e-02 1.085528e-02 1.254709e-03 3.210931e-02 < Transition dipole moment: 21 -> 27 -6.119072e-03 2.626912e-03 -2.174828e-03 7.005254e-03 -1.555313e-02 6.676945e-03 -5.527863e-03 1.780558e-02 < Transition dipole moment: 21 -> 28 -1.162278e-02 -1.104755e-03 -2.691672e-04 1.167826e-02 -2.954216e-02 -2.808008e-03 -6.841550e-04 2.968319e-02 < Transition dipole moment: 21 -> 29 -1.265924e-02 -6.186993e-04 2.558271e-04 1.267694e-02 -3.217660e-02 -1.572577e-03 6.502477e-04 3.222156e-02 < Transition dipole moment: 21 -> 30 -6.418590e-04 -1.262009e-04 9.445171e-05 6.609318e-04 -1.631443e-03 -3.207706e-04 2.400723e-04 1.679921e-03 < Transition dipole moment: 21 -> 31 1.584774e-02 1.622902e-03 1.438252e-04 1.593127e-02 4.028095e-02 4.125007e-03 3.655673e-04 4.049326e-02 < Transition dipole moment: 21 -> 32 1.062652e-03 -4.126081e-04 4.527473e-06 1.139954e-03 2.700993e-03 -1.048745e-03 1.150769e-05 2.897475e-03 < Transition dipole moment: 21 -> 33 9.783692e-03 6.173775e-04 4.351446e-04 9.812805e-03 2.486767e-02 1.569218e-03 1.106028e-03 2.494167e-02 < Transition dipole moment: 21 -> 34 -7.705595e-05 1.638279e-04 3.818096e-05 1.850270e-04 -1.958567e-04 4.164091e-04 9.704635e-05 4.702918e-04 < Transition dipole moment: 21 -> 35 8.814149e-04 8.454248e-05 1.359046e-04 8.958291e-04 2.240334e-03 2.148856e-04 3.454351e-04 2.276971e-03 < Transition dipole moment: 21 -> 36 -2.985703e-04 1.502321e-04 7.405069e-05 3.423410e-04 -7.588900e-04 3.818519e-04 1.882181e-04 8.701443e-04 < Transition dipole moment: 21 -> 37 -4.400365e-04 -1.296568e-04 -6.995793e-05 4.640443e-04 -1.118461e-03 -3.295547e-04 -1.778153e-04 1.179483e-03 < Transition dipole moment: 21 -> 38 -1.211621e-02 -2.581074e-03 -9.425398e-04 1.242388e-02 -3.079633e-02 -6.560437e-03 -2.395698e-03 3.157836e-02 < Transition dipole moment: 21 -> 39 2.552593e-02 4.492678e-03 -8.533006e-04 2.593232e-02 6.488045e-02 1.141925e-02 -2.168874e-03 6.591340e-02 < Transition dipole moment: 21 -> 40 -9.672143e-04 -2.196690e-04 -1.043161e-05 9.919006e-04 -2.458414e-03 -5.583430e-04 -2.651451e-05 2.521160e-03 < Transition dipole moment: 21 -> 41 1.056901e-03 -4.380742e-04 -1.084038e-04 1.149217e-03 2.686375e-03 -1.113474e-03 -2.755350e-04 2.921020e-03 < Transition dipole moment: 21 -> 42 2.450746e-04 -3.356760e-05 -2.061389e-05 2.482202e-04 6.229176e-04 -8.532035e-05 -5.239529e-05 6.309129e-04 < Transition dipole moment: 21 -> 43 8.421690e-05 -2.552745e-05 -2.163767e-05 9.062189e-05 2.140581e-04 -6.488431e-05 -5.499749e-05 2.303379e-04 < Transition dipole moment: 21 -> 44 -2.141548e-04 5.175415e-05 4.465201e-05 2.247989e-04 -5.443273e-04 1.315460e-04 1.134941e-04 5.713820e-04 < Transition dipole moment: 21 -> 45 2.630361e-03 1.221923e-03 9.565600e-04 3.053997e-03 6.685711e-03 3.105819e-03 2.431334e-03 7.762488e-03 < Transition dipole moment: 21 -> 46 1.184254e-02 2.073302e-03 -2.807326e-04 1.202594e-02 3.010075e-02 5.269809e-03 -7.135513e-04 3.056690e-02 < Transition dipole moment: 21 -> 47 -3.464022e-03 -2.364237e-04 2.400061e-05 3.472164e-03 -8.804667e-03 -6.009292e-04 6.100348e-05 8.825361e-03 < Transition dipole moment: 21 -> 48 3.519339e-04 -1.302883e-04 5.595571e-05 3.794253e-04 8.945268e-04 -3.311600e-04 1.422253e-04 9.644030e-04 < Transition dipole moment: 21 -> 49 8.456731e-05 1.940798e-05 1.680751e-06 8.678205e-05 2.149487e-04 4.933018e-05 4.272045e-06 2.205780e-04 < Transition dipole moment: 22 -> 23 -9.235841e-06 -2.369654e-04 1.775392e-04 2.962399e-04 -2.347517e-05 -6.023060e-04 4.512597e-04 7.529668e-04 < Transition dipole moment: 22 -> 24 7.152260e-03 1.903821e-04 -4.664193e-05 7.154945e-03 1.817924e-02 4.839032e-04 -1.185520e-04 1.818606e-02 < Transition dipole moment: 22 -> 25 -1.666702e-02 -4.175377e-03 -8.181186e-05 1.718226e-02 -4.236334e-02 -1.061275e-02 -2.079450e-04 4.367294e-02 < Transition dipole moment: 22 -> 26 -4.923205e-04 -1.763417e-04 -1.689796e-04 5.495725e-04 -1.251354e-03 -4.482160e-04 -4.295033e-04 1.396874e-03 < Transition dipole moment: 22 -> 27 4.217019e-03 1.662885e-03 -2.968696e-04 4.542749e-03 1.071860e-02 4.226632e-03 -7.545674e-04 1.154652e-02 < Transition dipole moment: 22 -> 28 -7.515925e-03 -2.098481e-03 5.014214e-04 7.819474e-03 -1.910358e-02 -5.333808e-03 1.274486e-03 1.987512e-02 < Transition dipole moment: 22 -> 29 -5.886049e-05 3.432366e-04 -2.741279e-04 4.431953e-04 -1.496085e-04 8.724206e-04 -6.967639e-04 1.126490e-03 < Transition dipole moment: 22 -> 30 1.792186e-02 1.746440e-03 3.799719e-04 1.801076e-02 4.555283e-02 4.439009e-03 9.657924e-04 4.577879e-02 < Transition dipole moment: 22 -> 31 2.799565e-03 5.601326e-05 1.096732e-04 2.802272e-03 7.115786e-03 1.423715e-04 2.787614e-04 7.122667e-03 < Transition dipole moment: 22 -> 32 -1.646513e-03 3.394258e-04 -4.531326e-05 1.681746e-03 -4.185020e-03 8.627346e-04 -1.151748e-04 4.274572e-03 < Transition dipole moment: 22 -> 33 6.119157e-04 8.143927e-05 -7.667471e-06 6.173589e-04 1.555335e-03 2.069980e-04 -1.948877e-05 1.569170e-03 < Transition dipole moment: 22 -> 34 1.213309e-02 8.840571e-04 3.952543e-04 1.217167e-02 3.083924e-02 2.247049e-03 1.004636e-03 3.093731e-02 < Transition dipole moment: 22 -> 35 5.039021e-03 1.607177e-03 -4.603344e-05 5.289317e-03 1.280792e-02 4.085038e-03 -1.170054e-04 1.344411e-02 < Transition dipole moment: 22 -> 36 3.467161e-03 -2.436197e-04 -1.031737e-04 3.477240e-03 8.812645e-03 -6.192197e-04 -2.622415e-04 8.838264e-03 < Transition dipole moment: 22 -> 37 -2.312086e-03 -3.663731e-04 3.228742e-05 2.341156e-03 -5.876737e-03 -9.312276e-04 8.206644e-05 5.950626e-03 < Transition dipole moment: 22 -> 38 -2.231567e-03 -7.715370e-04 -4.600706e-05 2.361626e-03 -5.672079e-03 -1.961052e-03 -1.169383e-04 6.002656e-03 < Transition dipole moment: 22 -> 39 -3.464449e-05 -1.823721e-04 4.960914e-05 1.921481e-04 -8.805752e-05 -4.635438e-04 1.260939e-04 4.883919e-04 < Transition dipole moment: 22 -> 40 1.951494e-02 -3.408812e-03 1.855230e-03 1.989710e-02 4.960204e-02 -8.664338e-03 4.715525e-03 5.057340e-02 < Transition dipole moment: 22 -> 41 -6.685900e-03 1.268038e-03 3.172973e-04 6.812478e-03 -1.699387e-02 3.223032e-03 8.064896e-04 1.731559e-02 < Transition dipole moment: 22 -> 42 -2.257725e-03 2.528467e-04 1.134507e-05 2.271867e-03 -5.738565e-03 6.426723e-04 2.883631e-05 5.774512e-03 < Transition dipole moment: 22 -> 43 -3.757603e-04 -1.561862e-05 7.381315e-06 3.761572e-04 -9.550876e-04 -3.969859e-05 1.876143e-05 9.560964e-04 < Transition dipole moment: 22 -> 44 9.216662e-04 -4.780254e-05 -5.813449e-05 9.247342e-04 2.342642e-03 -1.215020e-04 -1.477632e-04 2.350440e-03 < Transition dipole moment: 22 -> 45 1.134983e-03 4.434284e-04 5.681294e-05 1.219854e-03 2.884840e-03 1.127083e-03 1.444041e-04 3.100560e-03 < Transition dipole moment: 22 -> 46 1.544356e-03 1.649473e-04 -5.218145e-05 1.554017e-03 3.925363e-03 4.192544e-04 -1.326320e-04 3.949917e-03 < Transition dipole moment: 22 -> 47 4.986040e-03 6.612342e-05 -4.255050e-04 5.004600e-03 1.267325e-02 1.680690e-04 -1.081526e-03 1.272043e-02 < Transition dipole moment: 22 -> 48 5.615984e-03 -9.071993e-04 -4.446614e-05 5.688960e-03 1.427441e-02 -2.305871e-03 -1.130217e-04 1.445990e-02 < Transition dipole moment: 22 -> 49 -4.932932e-05 -6.547509e-05 6.071346e-06 8.220238e-05 -1.253827e-04 -1.664211e-04 1.543183e-05 2.089376e-04 < Transition dipole moment: 23 -> 24 -1.813895e-03 -1.566352e-03 7.314374e-04 2.505728e-03 -4.610462e-03 -3.981271e-03 1.859129e-03 6.368927e-03 < Transition dipole moment: 23 -> 25 5.703979e-03 1.230910e-03 -7.641718e-05 5.835783e-03 1.449807e-02 3.128663e-03 -1.942331e-04 1.483308e-02 < Transition dipole moment: 23 -> 26 -9.622234e-03 -1.493831e-03 -3.269652e-03 1.027178e-02 -2.445729e-02 -3.796940e-03 -8.310627e-03 2.610828e-02 < Transition dipole moment: 23 -> 27 2.638121e-02 6.982181e-03 -4.838309e-04 2.729383e-02 6.705437e-02 1.774694e-02 -1.229776e-03 6.937402e-02 < Transition dipole moment: 23 -> 28 4.936250e-04 -2.138452e-03 4.105803e-04 2.232761e-03 1.254670e-03 -5.435404e-03 1.043591e-03 5.675112e-03 < Transition dipole moment: 23 -> 29 1.122874e-02 -4.210292e-03 1.099476e-04 1.199263e-02 2.854061e-02 -1.070150e-02 2.794590e-04 3.048223e-02 < Transition dipole moment: 23 -> 30 -4.597508e-03 -1.379987e-03 -4.430630e-05 4.800355e-03 -1.168570e-02 -3.507578e-03 -1.126154e-04 1.220129e-02 < Transition dipole moment: 23 -> 31 3.670396e-02 5.130253e-03 -3.367751e-05 3.706078e-02 9.329217e-02 1.303981e-02 -8.559971e-05 9.419911e-02 < Transition dipole moment: 23 -> 32 -8.800349e-04 -4.848807e-04 3.321382e-04 1.058247e-03 -2.236826e-03 -1.232444e-03 8.442113e-04 2.689796e-03 < Transition dipole moment: 23 -> 33 9.031173e-05 6.738797e-05 -5.563834e-05 1.256701e-04 2.295496e-04 1.712832e-04 -1.414186e-04 3.194216e-04 < Transition dipole moment: 23 -> 34 -9.889750e-04 -6.946337e-05 -1.263257e-04 9.994273e-04 -2.513724e-03 -1.765583e-04 -3.210880e-04 2.540291e-03 < Transition dipole moment: 23 -> 35 -1.155372e-03 -2.787770e-04 -5.331361e-05 1.189724e-03 -2.936664e-03 -7.085805e-04 -1.355097e-04 3.023978e-03 < Transition dipole moment: 23 -> 36 2.927342e-04 8.289404e-05 -9.736253e-05 3.194436e-04 7.440562e-04 2.106957e-04 -2.474709e-04 8.119447e-04 < Transition dipole moment: 23 -> 37 2.068941e-04 1.139992e-05 1.003663e-04 2.302358e-04 5.258724e-04 2.897572e-05 2.551057e-04 5.852010e-04 < Transition dipole moment: 23 -> 38 1.847173e-02 3.110172e-03 1.149940e-03 1.876700e-02 4.695046e-02 7.905271e-03 2.922856e-03 4.770097e-02 < Transition dipole moment: 23 -> 39 2.697294e-02 5.288460e-03 -8.647292e-04 2.750009e-02 6.855838e-02 1.344193e-02 -2.197923e-03 6.989827e-02 < Transition dipole moment: 23 -> 40 3.361908e-04 -9.687436e-05 1.054596e-04 3.654184e-04 8.545119e-04 -2.462301e-04 2.680515e-04 9.288011e-04 < Transition dipole moment: 23 -> 41 -1.429052e-03 6.245402e-04 1.270446e-04 1.564730e-03 -3.632289e-03 1.587423e-03 3.229151e-04 3.977149e-03 < Transition dipole moment: 23 -> 42 -2.947839e-04 -5.070421e-05 1.907949e-05 2.997207e-04 -7.492662e-04 -1.288773e-04 4.849523e-05 7.618142e-04 < Transition dipole moment: 23 -> 43 -1.654241e-04 -5.770603e-05 2.200898e-05 1.765772e-04 -4.204662e-04 -1.466741e-04 5.594126e-05 4.488146e-04 < Transition dipole moment: 23 -> 44 2.303289e-05 -4.187815e-05 -2.830245e-05 5.554568e-05 5.854379e-05 -1.064437e-04 -7.193767e-05 1.411831e-04 < Transition dipole moment: 23 -> 45 -1.094718e-02 -2.177308e-03 -3.309621e-04 1.116651e-02 -2.782496e-02 -5.534167e-03 -8.412220e-04 2.838244e-02 < Transition dipole moment: 23 -> 46 6.774484e-03 8.247087e-04 -8.859693e-04 6.881767e-03 1.721902e-02 2.096201e-03 -2.251910e-03 1.749171e-02 < Transition dipole moment: 23 -> 47 -4.264851e-05 -3.117483e-04 1.906481e-04 3.679030e-04 -1.084017e-04 -7.923853e-04 4.845793e-04 9.351163e-04 < Transition dipole moment: 23 -> 48 -6.755940e-04 -1.004175e-04 4.095974e-06 6.830284e-04 -1.717189e-03 -2.552358e-04 1.041093e-05 1.736085e-03 < Transition dipole moment: 23 -> 49 -1.747800e-04 -4.130829e-05 2.657907e-06 1.796148e-04 -4.442465e-04 -1.049952e-04 6.755728e-06 4.565354e-04 < Transition dipole moment: 24 -> 25 1.049229e-02 3.075362e-03 1.141473e-03 1.099313e-02 2.666873e-02 7.816793e-03 2.901336e-03 2.794175e-02 < Transition dipole moment: 24 -> 26 1.230325e-02 2.652631e-03 -3.322145e-04 1.259034e-02 3.127174e-02 6.742318e-03 -8.444052e-04 3.200147e-02 < Transition dipole moment: 24 -> 27 -3.316568e-03 3.847170e-04 -4.434561e-04 3.368128e-03 -8.429876e-03 9.778532e-04 -1.127153e-03 8.560928e-03 < Transition dipole moment: 24 -> 28 4.367276e-02 3.245173e-03 -6.062494e-04 4.379736e-02 1.110051e-01 8.248408e-03 -1.540932e-03 1.113218e-01 < Transition dipole moment: 24 -> 29 -2.213410e-02 -2.479680e-03 -1.092806e-04 2.227283e-02 -5.625928e-02 -6.302718e-03 -2.777635e-04 5.661190e-02 < Transition dipole moment: 24 -> 30 3.936599e-03 1.340244e-03 2.111900e-03 4.664031e-03 1.000584e-02 3.406562e-03 5.367915e-03 1.185479e-02 < Transition dipole moment: 24 -> 31 7.610490e-03 5.029775e-04 5.294092e-05 7.627277e-03 1.934394e-02 1.278442e-03 1.345624e-04 1.938661e-02 < Transition dipole moment: 24 -> 32 8.977348e-03 5.721064e-03 -1.163291e-04 1.064598e-02 2.281815e-02 1.454150e-02 -2.956791e-04 2.705939e-02 < Transition dipole moment: 24 -> 33 -2.179341e-03 -1.204617e-03 -8.424083e-05 2.491531e-03 -5.539333e-03 -3.061832e-03 -2.141189e-04 6.332840e-03 < Transition dipole moment: 24 -> 34 8.813542e-04 -1.503299e-03 7.154604e-05 1.744079e-03 2.240179e-03 -3.821006e-03 1.818519e-04 4.433008e-03 < Transition dipole moment: 24 -> 35 8.656272e-03 -4.300509e-03 -3.315075e-04 9.671366e-03 2.200205e-02 -1.093081e-02 -8.426081e-04 2.458217e-02 < Transition dipole moment: 24 -> 36 -2.784748e-03 -1.530132e-03 5.249586e-05 3.177873e-03 -7.078124e-03 -3.889208e-03 1.334312e-04 8.077349e-03 < Transition dipole moment: 24 -> 37 -5.349655e-03 2.662948e-03 -1.873663e-04 5.978730e-03 -1.359747e-02 6.768539e-03 -4.762378e-04 1.519642e-02 < Transition dipole moment: 24 -> 38 4.577419e-03 8.560202e-04 1.123507e-04 4.658128e-03 1.163464e-02 2.175787e-03 2.855671e-04 1.183978e-02 < Transition dipole moment: 24 -> 39 5.415835e-04 6.092302e-05 2.110973e-05 5.454081e-04 1.376568e-03 1.548509e-04 5.365560e-05 1.386289e-03 < Transition dipole moment: 24 -> 40 1.142849e-02 -1.866216e-03 5.346757e-04 1.159219e-02 2.904832e-02 -4.743448e-03 1.359010e-03 2.946442e-02 < Transition dipole moment: 24 -> 41 1.228880e-02 -1.982342e-03 -2.041945e-03 1.261403e-02 3.123501e-02 -5.038611e-03 -5.190108e-03 3.206167e-02 < Transition dipole moment: 24 -> 42 3.559837e-04 4.252517e-04 -2.645954e-05 5.552149e-04 9.048206e-04 1.080882e-03 -6.725345e-05 1.411216e-03 < Transition dipole moment: 24 -> 43 -2.150364e-03 8.079255e-04 -1.048038e-04 2.299520e-03 -5.465680e-03 2.053542e-03 -2.663846e-04 5.844797e-03 < Transition dipole moment: 24 -> 44 -5.500829e-04 -1.206814e-04 -2.247416e-05 5.636136e-04 -1.398172e-03 -3.067415e-04 -5.712363e-05 1.432563e-03 < Transition dipole moment: 24 -> 45 -2.214445e-03 -3.146807e-04 -1.084292e-04 2.239318e-03 -5.628559e-03 -7.998386e-04 -2.755997e-04 5.691781e-03 < Transition dipole moment: 24 -> 46 -1.485883e-03 -6.097114e-06 -5.251974e-05 1.486823e-03 -3.776738e-03 -1.549732e-05 -1.334919e-04 3.779129e-03 < Transition dipole moment: 24 -> 47 -5.260948e-03 1.273858e-03 -1.133245e-04 5.414160e-03 -1.337200e-02 3.237826e-03 -2.880421e-04 1.376143e-02 < Transition dipole moment: 24 -> 48 5.843386e-03 -2.278777e-03 5.086730e-04 6.292593e-03 1.485241e-02 -5.792074e-03 1.292918e-03 1.599418e-02 < Transition dipole moment: 24 -> 49 -1.117398e-03 4.370854e-04 -2.556873e-05 1.200115e-03 -2.840142e-03 1.110961e-03 -6.498924e-05 3.050388e-03 < Transition dipole moment: 25 -> 26 -3.216169e-02 -9.365136e-03 -3.753342e-04 3.349957e-02 -8.174688e-02 -2.380380e-02 -9.540045e-04 8.514743e-02 < Transition dipole moment: 25 -> 27 3.041019e-02 3.184866e-03 1.203654e-03 3.060020e-02 7.729502e-02 8.095123e-03 3.059385e-03 7.777796e-02 < Transition dipole moment: 25 -> 28 -1.878195e-01 -6.396300e-02 -4.622723e-03 1.984661e-01 -4.773897e-01 -1.625778e-01 -1.174979e-02 5.044507e-01 < Transition dipole moment: 25 -> 29 8.075652e-02 2.495990e-02 -2.260856e-04 8.452611e-02 2.052626e-01 6.344175e-02 -5.746524e-04 2.148440e-01 < Transition dipole moment: 25 -> 30 -7.470332e-02 6.613095e-03 6.916922e-03 7.531377e-02 -1.898769e-01 1.680881e-02 1.758107e-02 1.914285e-01 < Transition dipole moment: 25 -> 31 -1.792235e-02 -1.066911e-03 -2.416563e-03 1.811598e-02 -4.555408e-02 -2.711818e-03 -6.142292e-03 4.604623e-02 < Transition dipole moment: 25 -> 32 -2.417326e-01 -2.507923e-02 -1.263843e-03 2.430334e-01 -6.144232e-01 -6.374506e-02 -3.212370e-03 6.177294e-01 < Transition dipole moment: 25 -> 33 5.070624e-02 5.070067e-03 8.864784e-05 5.095916e-02 1.288824e-01 1.288683e-02 2.253204e-04 1.295253e-01 < Transition dipole moment: 25 -> 34 6.733772e-02 2.142909e-03 3.026558e-04 6.737249e-02 1.711555e-01 5.446734e-03 7.692744e-04 1.712438e-01 < Transition dipole moment: 25 -> 35 1.964415e-01 -8.776955e-03 -3.475574e-04 1.966378e-01 4.993047e-01 -2.230880e-02 -8.834030e-04 4.998036e-01 < Transition dipole moment: 25 -> 36 8.565072e-02 9.636462e-03 4.659746e-04 8.619236e-02 2.177025e-01 2.449345e-02 1.184390e-03 2.190792e-01 < Transition dipole moment: 25 -> 37 -1.004729e-01 3.438436e-03 -2.196364e-04 1.005320e-01 -2.553767e-01 8.739634e-03 -5.582602e-04 2.555268e-01 < Transition dipole moment: 25 -> 38 2.242024e-03 -5.947706e-04 -1.119313e-04 2.322273e-03 5.698658e-03 -1.511756e-03 -2.845010e-04 5.902631e-03 < Transition dipole moment: 25 -> 39 -1.364715e-03 -1.465655e-06 -3.810633e-05 1.365247e-03 -3.468760e-03 -3.725323e-06 -9.685665e-05 3.470114e-03 < Transition dipole moment: 25 -> 40 -7.740067e-03 -1.889351e-03 6.289713e-06 7.967329e-03 -1.967329e-02 -4.802253e-03 1.598686e-05 2.025093e-02 < Transition dipole moment: 25 -> 41 6.731404e-03 -2.523730e-03 -3.659576e-04 7.198259e-03 1.710953e-02 -6.414684e-03 -9.301717e-04 1.829615e-02 < Transition dipole moment: 25 -> 42 -2.952600e-02 -3.391264e-03 -1.634305e-04 2.972056e-02 -7.504762e-02 -8.619735e-03 -4.153990e-04 7.554215e-02 < Transition dipole moment: 25 -> 43 -3.667098e-02 -4.211125e-04 -6.330737e-04 3.667886e-02 -9.320835e-02 -1.070361e-03 -1.609113e-03 9.322838e-02 < Transition dipole moment: 25 -> 44 1.271052e-02 1.932465e-03 1.654666e-05 1.285659e-02 3.230692e-02 4.911837e-03 4.205742e-05 3.267820e-02 < Transition dipole moment: 25 -> 45 -1.243789e-03 -2.872342e-05 -1.431762e-05 1.244203e-03 -3.161396e-03 -7.300767e-05 -3.639177e-05 3.162449e-03 < Transition dipole moment: 25 -> 46 -8.591197e-04 9.868030e-05 -2.787627e-06 8.647729e-04 -2.183665e-03 2.508204e-04 -7.085443e-06 2.198034e-03 < Transition dipole moment: 25 -> 47 -4.063419e-04 5.158864e-04 -2.267960e-05 6.570897e-04 -1.032818e-03 1.311253e-03 -5.764579e-05 1.670156e-03 < Transition dipole moment: 25 -> 48 -1.280942e-03 1.891364e-04 1.144226e-04 1.299876e-03 -3.255832e-03 4.807368e-04 2.908333e-04 3.303957e-03 < Transition dipole moment: 25 -> 49 -2.023835e-02 -3.888909e-04 -3.892471e-04 2.024583e-02 -5.144077e-02 -9.884623e-04 -9.893677e-04 5.145978e-02 < Transition dipole moment: 26 -> 27 3.257261e-01 4.471824e-02 9.249190e-03 3.289115e-01 8.279133e-01 1.136625e-01 2.350910e-02 8.360097e-01 < Transition dipole moment: 26 -> 28 -2.885757e-02 5.462183e-03 1.270847e-02 3.200156e-02 -7.334864e-02 1.388349e-02 3.230171e-02 8.133987e-02 < Transition dipole moment: 26 -> 29 -6.756563e-02 3.458244e-02 2.795272e-02 8.088519e-02 -1.717347e-01 8.789980e-02 7.104873e-02 2.055897e-01 < Transition dipole moment: 26 -> 30 1.617960e-02 1.081580e-02 1.002069e-03 1.948756e-02 4.112444e-02 2.749103e-02 2.547007e-03 4.953245e-02 < Transition dipole moment: 26 -> 31 1.850597e-01 5.866821e-02 -8.681323e-04 1.941386e-01 4.703748e-01 1.491197e-01 -2.206573e-03 4.934512e-01 < Transition dipole moment: 26 -> 32 2.124352e-02 -4.359988e-03 -2.269818e-04 2.168751e-02 5.399566e-02 -1.108199e-02 -5.769304e-04 5.512417e-02 < Transition dipole moment: 26 -> 33 1.870414e-02 5.492608e-03 7.567797e-04 1.950862e-02 4.754119e-02 1.396082e-02 1.923542e-03 4.958598e-02 < Transition dipole moment: 26 -> 34 -1.008704e-02 6.774871e-04 -3.047736e-04 1.011436e-02 -2.563870e-02 1.722001e-03 -7.746573e-04 2.570814e-02 < Transition dipole moment: 26 -> 35 4.427704e-03 5.024440e-03 1.384089e-04 6.698411e-03 1.125410e-02 1.277085e-02 3.518004e-04 1.702567e-02 < Transition dipole moment: 26 -> 36 -5.844058e-03 2.082312e-03 7.205497e-05 6.204372e-03 -1.485412e-02 5.292709e-03 1.831455e-04 1.576994e-02 < Transition dipole moment: 26 -> 37 -3.451213e-03 -2.773317e-03 -4.705677e-05 4.427683e-03 -8.772111e-03 -7.049071e-03 -1.196064e-04 1.125405e-02 < Transition dipole moment: 26 -> 38 -6.812072e-04 1.331313e-03 7.581619e-04 1.676677e-03 -1.731456e-03 3.383860e-03 1.927056e-03 4.261689e-03 < Transition dipole moment: 26 -> 39 4.991905e-03 6.164145e-04 -5.527208e-04 5.060097e-03 1.268816e-02 1.566770e-03 -1.404876e-03 1.286149e-02 < Transition dipole moment: 26 -> 40 -7.498759e-04 -1.912383e-04 -3.528088e-04 8.505057e-04 -1.905995e-03 -4.860795e-04 -8.967506e-04 2.161770e-03 < Transition dipole moment: 26 -> 41 -2.603107e-03 -1.344402e-03 -2.860850e-04 2.943710e-03 -6.616440e-03 -3.417129e-03 -7.271558e-04 7.482166e-03 < Transition dipole moment: 26 -> 42 2.023231e-03 -8.013403e-04 -1.932866e-05 2.176232e-03 5.142542e-03 -2.036804e-03 -4.912856e-05 5.531430e-03 < Transition dipole moment: 26 -> 43 -6.890072e-04 -7.685030e-04 3.074560e-06 1.032152e-03 -1.751282e-03 -1.953340e-03 7.814754e-06 2.623469e-03 < Transition dipole moment: 26 -> 44 -1.313856e-03 3.587416e-04 1.231331e-06 1.361953e-03 -3.339491e-03 9.118304e-04 3.129733e-06 3.461740e-03 < Transition dipole moment: 26 -> 45 3.036528e-04 -1.064159e-04 -4.502276e-05 3.248945e-04 7.718085e-04 -2.704823e-04 -1.144365e-04 8.257995e-04 < Transition dipole moment: 26 -> 46 1.282879e-03 -7.082949e-05 -1.769645e-04 1.296962e-03 3.260754e-03 -1.800306e-04 -4.497989e-04 3.296550e-03 < Transition dipole moment: 26 -> 47 -1.039719e-03 1.710750e-04 1.028980e-04 1.058712e-03 -2.642703e-03 4.348293e-04 2.615408e-04 2.690977e-03 < Transition dipole moment: 26 -> 48 1.404224e-03 1.791651e-04 5.336006e-05 1.416613e-03 3.569183e-03 4.553924e-04 1.356278e-04 3.600673e-03 < Transition dipole moment: 26 -> 49 -5.722053e-04 -4.349733e-04 6.954691e-06 7.187970e-04 -1.454401e-03 -1.105592e-03 1.767706e-05 1.827000e-03 < Transition dipole moment: 27 -> 28 -6.667199e-02 -1.602417e-02 7.522475e-04 6.857474e-02 -1.694633e-01 -4.072938e-02 1.912023e-03 1.742996e-01 < Transition dipole moment: 27 -> 29 -2.444944e-01 -3.971284e-02 -1.054771e-03 2.477009e-01 -6.214430e-01 -1.009400e-01 -2.680962e-03 6.295931e-01 < Transition dipole moment: 27 -> 30 -3.354661e-02 3.480723e-03 -2.531904e-03 3.382161e-02 -8.526700e-02 8.847118e-03 -6.435461e-03 8.596597e-02 < Transition dipole moment: 27 -> 31 -1.674683e-02 7.878354e-02 -3.238911e-02 8.681219e-02 -4.256620e-02 2.002478e-01 -8.232492e-02 2.206546e-01 < Transition dipole moment: 27 -> 32 1.624530e-02 3.925251e-03 -3.845452e-04 1.671721e-02 4.129143e-02 9.976995e-03 -9.774167e-04 4.249092e-02 < Transition dipole moment: 27 -> 33 -8.646332e-03 3.378409e-03 -2.103570e-03 9.518283e-03 -2.197679e-02 8.587060e-03 -5.346744e-03 2.419307e-02 < Transition dipole moment: 27 -> 34 1.400863e-03 9.902813e-04 -2.341680e-04 1.731447e-03 3.560640e-03 2.517044e-03 -5.951959e-04 4.400901e-03 < Transition dipole moment: 27 -> 35 -1.289373e-02 -1.550778e-03 -7.598829e-04 1.300887e-02 -3.277260e-02 -3.941684e-03 -1.931430e-03 3.306524e-02 < Transition dipole moment: 27 -> 36 -7.432695e-03 -1.022276e-03 -4.369648e-05 7.502793e-03 -1.889203e-02 -2.598366e-03 -1.110654e-04 1.907020e-02 < Transition dipole moment: 27 -> 37 7.570979e-03 7.049397e-04 4.105804e-04 7.614804e-03 1.924351e-02 1.791778e-03 1.043592e-03 1.935490e-02 < Transition dipole moment: 27 -> 38 -7.717584e-03 4.030276e-04 -4.730794e-04 7.742567e-03 -1.961615e-02 1.024394e-03 -1.202448e-03 1.967965e-02 < Transition dipole moment: 27 -> 39 6.508470e-03 3.991940e-03 -1.092473e-03 7.712928e-03 1.654288e-02 1.014650e-02 -2.776790e-03 1.960431e-02 < Transition dipole moment: 27 -> 40 3.328758e-03 9.058291e-04 -6.589297e-05 3.450434e-03 8.460860e-03 2.302388e-03 -1.674833e-04 8.770131e-03 < Transition dipole moment: 27 -> 41 1.486417e-03 1.968389e-04 3.854609e-04 1.548148e-03 3.778096e-03 5.003146e-04 9.797442e-04 3.935000e-03 < Transition dipole moment: 27 -> 42 2.890652e-03 2.951539e-04 3.492503e-05 2.905892e-03 7.347307e-03 7.502064e-04 8.877060e-05 7.386041e-03 < Transition dipole moment: 27 -> 43 2.233219e-03 1.435150e-04 8.868786e-05 2.239583e-03 5.676279e-03 3.647789e-04 2.254221e-04 5.692453e-03 < Transition dipole moment: 27 -> 44 -1.596469e-03 -1.987365e-04 1.464784e-05 1.608858e-03 -4.057819e-03 -5.051380e-04 3.723109e-05 4.089309e-03 < Transition dipole moment: 27 -> 45 6.414842e-04 -6.170110e-04 1.686472e-04 9.058954e-04 1.630491e-03 -1.568286e-03 4.286586e-04 2.302557e-03 < Transition dipole moment: 27 -> 46 2.727443e-03 7.224901e-04 -2.242517e-04 2.830411e-03 6.932469e-03 1.836387e-03 -5.699910e-04 7.194188e-03 < Transition dipole moment: 27 -> 47 -5.855708e-04 -4.583315e-04 6.587790e-05 7.465258e-04 -1.488373e-03 -1.164963e-03 1.674450e-04 1.897480e-03 < Transition dipole moment: 27 -> 48 -1.149960e-03 1.402743e-04 -7.442665e-05 1.160872e-03 -2.922908e-03 3.565417e-04 -1.891737e-04 2.950644e-03 < Transition dipole moment: 27 -> 49 1.240721e-03 7.344193e-05 5.253873e-05 1.244003e-03 3.153599e-03 1.866708e-04 1.335402e-04 3.161940e-03 < Transition dipole moment: 28 -> 29 -5.814311e-02 1.611027e-02 8.597329e-04 6.033988e-02 -1.477851e-01 4.094823e-02 2.185224e-03 1.533687e-01 < Transition dipole moment: 28 -> 30 3.323482e-01 3.097896e-03 9.994949e-05 3.323627e-01 8.447452e-01 7.874069e-03 2.540463e-04 8.447819e-01 < Transition dipole moment: 28 -> 31 -1.706160e-01 -2.092540e-02 -6.676810e-06 1.718944e-01 -4.336627e-01 -5.318707e-02 -1.697076e-05 4.369121e-01 < Transition dipole moment: 28 -> 32 -1.300051e-01 -1.862487e-02 -1.064527e-02 1.317632e-01 -3.304401e-01 -4.733972e-02 -2.705757e-02 3.349087e-01 < Transition dipole moment: 28 -> 33 9.256799e-03 2.977672e-03 1.950657e-03 9.917657e-03 2.352844e-02 7.568490e-03 4.958076e-03 2.520818e-02 < Transition dipole moment: 28 -> 34 3.291147e-02 4.469761e-03 4.309606e-03 3.349203e-02 8.365262e-02 1.136100e-02 1.095393e-02 8.512826e-02 < Transition dipole moment: 28 -> 35 4.951904e-02 5.641847e-02 4.113002e-03 7.518043e-02 1.258649e-01 1.434015e-01 1.045421e-02 1.910896e-01 < Transition dipole moment: 28 -> 36 5.324852e-02 6.231099e-03 3.654432e-03 5.373627e-02 1.353443e-01 1.583788e-02 9.288642e-03 1.365840e-01 < Transition dipole moment: 28 -> 37 -3.335968e-02 -2.793764e-02 -1.996244e-03 4.355875e-02 -8.479187e-02 -7.101041e-02 -5.073946e-03 1.107153e-01 < Transition dipole moment: 28 -> 38 2.815754e-03 3.055765e-03 5.200938e-04 4.187681e-03 7.156935e-03 7.766982e-03 1.321947e-03 1.064403e-02 < Transition dipole moment: 28 -> 39 5.100151e-03 6.764843e-04 -2.983131e-04 5.153462e-03 1.296329e-02 1.719452e-03 -7.582365e-04 1.309880e-02 < Transition dipole moment: 28 -> 40 -6.307139e-03 -1.306861e-04 -6.445758e-04 6.341338e-03 -1.603115e-02 -3.321709e-04 -1.638349e-03 1.611808e-02 < Transition dipole moment: 28 -> 41 -5.582014e-03 -7.217685e-04 -4.201848e-04 5.644147e-03 -1.418807e-02 -1.834553e-03 -1.068004e-03 1.434599e-02 < Transition dipole moment: 28 -> 42 -2.083291e-02 -2.113006e-03 -1.307137e-03 2.098055e-02 -5.295198e-02 -5.370727e-03 -3.322413e-03 5.332724e-02 < Transition dipole moment: 28 -> 43 -9.439999e-03 -7.368482e-03 -4.607707e-04 1.198417e-02 -2.399409e-02 -1.872882e-02 -1.171162e-03 3.046074e-02 < Transition dipole moment: 28 -> 44 1.108858e-02 7.866783e-05 5.097910e-04 1.110057e-02 2.818436e-02 1.999537e-04 1.295760e-03 2.821484e-02 < Transition dipole moment: 28 -> 45 -2.335166e-03 -9.081459e-04 -1.580693e-04 2.510521e-03 -5.935402e-03 -2.308277e-03 -4.017721e-04 6.381110e-03 < Transition dipole moment: 28 -> 46 8.182066e-04 -1.518349e-04 -2.532987e-04 8.698713e-04 2.079674e-03 -3.859258e-04 -6.438213e-04 2.210993e-03 < Transition dipole moment: 28 -> 47 -4.676381e-03 6.301259e-04 6.163154e-05 4.719046e-03 -1.188618e-02 1.601621e-03 1.566518e-04 1.199462e-02 < Transition dipole moment: 28 -> 48 3.790202e-03 -4.412712e-04 2.316014e-05 3.815873e-03 9.633735e-03 -1.121600e-03 5.886721e-05 9.698984e-03 < Transition dipole moment: 28 -> 49 -5.934742e-03 -4.378249e-03 -2.522209e-04 7.379285e-03 -1.508461e-02 -1.112840e-02 -6.410818e-04 1.875628e-02 < Transition dipole moment: 29 -> 30 -1.821716e-01 7.953690e-06 1.039261e-03 1.821746e-01 -4.630342e-01 2.021627e-05 2.641539e-03 4.630417e-01 < Transition dipole moment: 29 -> 31 -2.115164e-01 -3.661406e-02 6.600666e-03 2.147634e-01 -5.376211e-01 -9.306368e-02 1.677722e-02 5.458743e-01 < Transition dipole moment: 29 -> 32 6.019570e-02 -4.785613e-04 1.803088e-03 6.022460e-02 1.530022e-01 -1.216382e-03 4.582993e-03 1.530757e-01 < Transition dipole moment: 29 -> 33 -3.157182e-02 -3.553583e-03 -3.522774e-04 3.177313e-02 -8.024759e-02 -9.032309e-03 -8.954001e-04 8.075927e-02 < Transition dipole moment: 29 -> 34 -1.494044e-02 5.878309e-04 -1.075373e-03 1.499062e-02 -3.797482e-02 1.494117e-03 -2.733327e-03 3.810237e-02 < Transition dipole moment: 29 -> 35 -2.116251e-02 -2.113367e-02 5.258310e-04 2.991254e-02 -5.378974e-02 -5.371644e-02 1.336529e-03 7.603012e-02 < Transition dipole moment: 29 -> 36 -2.561752e-02 2.577573e-04 -5.467307e-04 2.562465e-02 -6.511326e-02 6.551538e-04 -1.389651e-03 6.513138e-02 < Transition dipole moment: 29 -> 37 1.439950e-02 1.059442e-02 -2.559319e-04 1.787883e-02 3.659988e-02 2.692833e-02 -6.505142e-04 4.544347e-02 < Transition dipole moment: 29 -> 38 1.419136e-03 3.060609e-03 9.202178e-04 3.496867e-03 3.607085e-03 7.779293e-03 2.338961e-03 8.888150e-03 < Transition dipole moment: 29 -> 39 1.400918e-02 2.241048e-04 -2.442976e-04 1.401310e-02 3.560780e-02 5.696176e-04 -6.209427e-04 3.561777e-02 < Transition dipole moment: 29 -> 40 7.450328e-03 -1.177639e-03 5.347491e-04 7.561757e-03 1.893685e-02 -2.993259e-03 1.359197e-03 1.922007e-02 < Transition dipole moment: 29 -> 41 4.194738e-03 1.185296e-03 2.737647e-04 4.367574e-03 1.066196e-02 3.012723e-03 6.958406e-04 1.110127e-02 < Transition dipole moment: 29 -> 42 1.009670e-02 -1.489427e-04 1.841823e-04 1.009948e-02 2.566325e-02 -3.785745e-04 4.681448e-04 2.567031e-02 < Transition dipole moment: 29 -> 43 4.341676e-03 2.728179e-03 -1.183705e-04 5.129047e-03 1.103544e-02 6.934340e-03 -3.008677e-04 1.303674e-02 < Transition dipole moment: 29 -> 44 -5.411682e-03 5.704222e-04 -3.459594e-05 5.441772e-03 -1.375513e-02 1.449869e-03 -8.793414e-05 1.383161e-02 < Transition dipole moment: 29 -> 45 -3.020515e-03 -1.088601e-03 -2.500690e-04 3.220418e-03 -7.677384e-03 -2.766947e-03 -6.356122e-04 8.185489e-03 < Transition dipole moment: 29 -> 46 5.159684e-03 -4.944381e-04 -3.738207e-04 5.196783e-03 1.311461e-02 -1.256737e-03 -9.501577e-04 1.320891e-02 < Transition dipole moment: 29 -> 47 1.613559e-03 -7.661706e-05 4.105743e-05 1.615899e-03 4.101259e-03 -1.947412e-04 1.043576e-04 4.107206e-03 < Transition dipole moment: 29 -> 48 -1.963540e-03 -1.946792e-04 -2.185150e-05 1.973288e-03 -4.990822e-03 -4.948254e-04 -5.554099e-05 5.015600e-03 < Transition dipole moment: 29 -> 49 2.511157e-03 1.644931e-03 -7.199383e-05 3.002814e-03 6.382727e-03 4.180997e-03 -1.829901e-04 7.632393e-03 < Transition dipole moment: 30 -> 31 1.027157e-02 -7.342666e-03 2.267904e-03 1.282822e-02 2.610773e-02 -1.866320e-02 5.764438e-03 3.260609e-02 < Transition dipole moment: 30 -> 32 2.472601e-02 5.483979e-02 -4.398808e-03 6.031689e-02 6.284726e-02 1.393889e-01 -1.118066e-02 1.533103e-01 < Transition dipole moment: 30 -> 33 -6.688420e-03 -1.187915e-02 8.600065e-04 1.365975e-02 -1.700027e-02 -3.019379e-02 2.185919e-03 3.471963e-02 < Transition dipole moment: 30 -> 34 3.545280e-02 -1.798755e-02 1.657085e-03 3.978943e-02 9.011205e-02 -4.571981e-02 4.211890e-03 1.011347e-01 < Transition dipole moment: 30 -> 35 1.450320e-01 -1.773748e-02 -7.308937e-03 1.462954e-01 3.686348e-01 -4.508417e-02 -1.857747e-02 3.718458e-01 < Transition dipole moment: 30 -> 36 -1.403964e-02 -2.023576e-02 1.453746e-03 2.467206e-02 -3.568520e-02 -5.143418e-02 3.695055e-03 6.271014e-02 < Transition dipole moment: 30 -> 37 -6.940069e-02 8.870204e-03 3.282056e-03 7.004219e-02 -1.763990e-01 2.254581e-02 8.342156e-03 1.780295e-01 < Transition dipole moment: 30 -> 38 4.032249e-03 -5.750931e-04 -5.287427e-05 4.073397e-03 1.024896e-02 -1.461741e-03 -1.343930e-04 1.035354e-02 < Transition dipole moment: 30 -> 39 3.295760e-03 4.603631e-04 -1.183956e-04 3.329863e-03 8.376988e-03 1.170126e-03 -3.009316e-04 8.463669e-03 < Transition dipole moment: 30 -> 40 2.589447e-04 3.557633e-03 -5.656396e-04 3.611614e-03 6.581719e-04 9.042604e-03 -1.437713e-03 9.179809e-03 < Transition dipole moment: 30 -> 41 1.725305e-03 -4.659568e-04 7.892505e-04 1.953640e-03 4.385290e-03 -1.184344e-03 2.006075e-03 4.965660e-03 < Transition dipole moment: 30 -> 42 5.013914e-03 7.263088e-03 -5.241175e-04 8.841181e-03 1.274410e-02 1.846093e-02 -1.332174e-03 2.247205e-02 < Transition dipole moment: 30 -> 43 -2.044278e-02 2.528705e-03 6.170882e-04 2.060783e-02 -5.196038e-02 6.427329e-03 1.568482e-03 5.237988e-02 < Transition dipole moment: 30 -> 44 -5.750298e-03 -4.035669e-03 2.987278e-04 7.031486e-03 -1.461580e-02 -1.025765e-02 7.592906e-04 1.787226e-02 < Transition dipole moment: 30 -> 45 -8.101056e-04 1.195500e-04 4.163826e-05 8.199372e-04 -2.059083e-03 3.038657e-04 1.058339e-04 2.084073e-03 < Transition dipole moment: 30 -> 46 4.477939e-04 5.389959e-05 -7.463017e-05 4.571588e-04 1.138179e-03 1.369991e-04 -1.896910e-04 1.161982e-03 < Transition dipole moment: 30 -> 47 -5.936509e-04 -8.162744e-04 5.633006e-05 1.010890e-03 -1.508910e-03 -2.074763e-03 1.431768e-04 2.569426e-03 < Transition dipole moment: 30 -> 48 -8.042867e-03 2.263961e-03 -9.600001e-05 8.355982e-03 -2.044293e-02 5.754415e-03 -2.440077e-04 2.123879e-02 < Transition dipole moment: 30 -> 49 -1.170743e-02 1.146357e-03 3.861770e-04 1.176976e-02 -2.975732e-02 2.913750e-03 9.815643e-04 2.991574e-02 < Transition dipole moment: 31 -> 32 -2.399291e-02 -6.851881e-03 -1.009725e-03 2.497254e-02 -6.098392e-02 -1.741575e-02 -2.566465e-03 6.347388e-02 < Transition dipole moment: 31 -> 33 1.735614e-02 3.581782e-03 -1.050786e-03 1.775300e-02 4.411493e-02 9.103984e-03 -2.670832e-03 4.512364e-02 < Transition dipole moment: 31 -> 34 9.988026e-03 2.094658e-03 4.665543e-04 1.021596e-02 2.538703e-02 5.324091e-03 1.185863e-03 2.596640e-02 < Transition dipole moment: 31 -> 35 8.337835e-03 4.639381e-04 2.359221e-03 8.677595e-03 2.119267e-02 1.179213e-03 5.996542e-03 2.205625e-02 < Transition dipole moment: 31 -> 36 1.108942e-02 2.555448e-03 3.178497e-04 1.138449e-02 2.818649e-02 6.495303e-03 8.078935e-04 2.893648e-02 < Transition dipole moment: 31 -> 37 -5.142405e-03 -2.110173e-04 -1.126485e-03 5.268569e-03 -1.307069e-02 -5.363525e-04 -2.863239e-03 1.339137e-02 < Transition dipole moment: 31 -> 38 4.266452e-03 5.481959e-04 5.015782e-04 4.330671e-03 1.084424e-02 1.393375e-03 1.274885e-03 1.100747e-02 < Transition dipole moment: 31 -> 39 -7.292664e-03 -2.665840e-03 7.051251e-04 7.796593e-03 -1.853611e-02 -6.775891e-03 1.792249e-03 1.981697e-02 < Transition dipole moment: 31 -> 40 -1.330034e-04 6.682023e-04 -1.873198e-04 7.065925e-04 -3.380609e-04 1.698401e-03 -4.761194e-04 1.795979e-03 < Transition dipole moment: 31 -> 41 -2.776782e-03 3.791076e-04 1.834745e-04 2.808541e-03 -7.057877e-03 9.635956e-04 4.663457e-04 7.138601e-03 < Transition dipole moment: 31 -> 42 -4.171298e-03 -9.088788e-04 -1.149053e-04 4.270713e-03 -1.060238e-02 -2.310140e-03 -2.920602e-04 1.085507e-02 < Transition dipole moment: 31 -> 43 -1.604438e-03 -8.289553e-05 -2.976000e-04 1.633909e-03 -4.078076e-03 -2.106995e-04 -7.564239e-04 4.152983e-03 < Transition dipole moment: 31 -> 44 2.176587e-03 4.664852e-04 2.577407e-05 2.226163e-03 5.532333e-03 1.185687e-03 6.551116e-05 5.658344e-03 < Transition dipole moment: 31 -> 45 -1.049639e-03 -1.852697e-04 -3.202619e-04 1.112939e-03 -2.667916e-03 -4.709086e-04 -8.140247e-04 2.828810e-03 < Transition dipole moment: 31 -> 46 -1.716119e-03 -4.770357e-04 2.354030e-04 1.796676e-03 -4.361941e-03 -1.212504e-03 5.983348e-04 4.566695e-03 < Transition dipole moment: 31 -> 47 -1.717547e-04 -6.712638e-05 -2.355418e-05 1.859044e-04 -4.365571e-04 -1.706183e-04 -5.986878e-05 4.725219e-04 < Transition dipole moment: 31 -> 48 -2.282495e-04 1.816435e-04 -5.984222e-05 2.977807e-04 -5.801526e-04 4.616919e-04 -1.521038e-04 7.568831e-04 < Transition dipole moment: 31 -> 49 -9.811497e-04 -3.890097e-05 -1.819238e-04 9.986312e-04 -2.493834e-03 -9.887642e-05 -4.624043e-04 2.538268e-03 < Transition dipole moment: 32 -> 33 -1.461346e-02 -2.310734e-03 1.699351e-03 1.489230e-02 -3.714372e-02 -5.873302e-03 4.319321e-03 3.785245e-02 < Transition dipole moment: 32 -> 34 -1.670421e-02 1.403331e-02 -4.637855e-03 2.230413e-02 -4.245788e-02 3.566913e-02 -1.178825e-02 5.669146e-02 < Transition dipole moment: 32 -> 35 2.203748e-01 1.147160e-02 9.943335e-04 2.206754e-01 5.601369e-01 2.915791e-02 2.527344e-03 5.609010e-01 < Transition dipole moment: 32 -> 36 -2.829613e-02 3.368939e-04 -2.592635e-03 2.841666e-02 -7.192161e-02 8.562990e-04 -6.589821e-03 7.222795e-02 < Transition dipole moment: 32 -> 37 -1.141763e-01 -7.387845e-03 -5.058724e-04 1.144162e-01 -2.902074e-01 -1.877803e-02 -1.285800e-03 2.908171e-01 < Transition dipole moment: 32 -> 38 2.732328e-03 -1.010533e-04 -1.315032e-04 2.737357e-03 6.944887e-03 -2.568519e-04 -3.342479e-04 6.957669e-03 < Transition dipole moment: 32 -> 39 -3.567032e-03 -9.338744e-04 2.140089e-04 3.693459e-03 -9.066494e-03 -2.373672e-03 5.439564e-04 9.387839e-03 < Transition dipole moment: 32 -> 40 -5.941529e-03 1.585575e-03 -6.738541e-04 6.186266e-03 -1.510186e-02 4.030130e-03 -1.712767e-03 1.572392e-02 < Transition dipole moment: 32 -> 41 3.438006e-04 -2.120482e-03 -2.116101e-05 2.148276e-03 8.738542e-04 -5.389728e-03 -5.378593e-05 5.460374e-03 < Transition dipole moment: 32 -> 42 2.981612e-03 -6.558705e-04 6.185504e-04 3.114929e-03 7.578503e-03 -1.667057e-03 1.572199e-03 7.917360e-03 < Transition dipole moment: 32 -> 43 -3.153722e-02 -1.962468e-03 2.045060e-05 3.159822e-02 -8.015963e-02 -4.988098e-03 5.198025e-05 8.031469e-02 < Transition dipole moment: 32 -> 44 -9.969782e-03 -2.501987e-03 -1.673789e-03 1.041432e-02 -2.534066e-02 -6.359417e-03 -4.254349e-03 2.647057e-02 < Transition dipole moment: 32 -> 45 1.009286e-03 3.019942e-04 8.824848e-05 1.057188e-03 2.565350e-03 7.675929e-04 2.243053e-04 2.687105e-03 < Transition dipole moment: 32 -> 46 4.083224e-04 -6.477201e-05 1.148585e-04 4.290863e-04 1.037852e-03 -1.646341e-04 2.919412e-04 1.090629e-03 < Transition dipole moment: 32 -> 47 1.785589e-03 -3.452228e-04 8.464173e-05 1.820624e-03 4.538515e-03 -8.774690e-04 2.151379e-04 4.627564e-03 < Transition dipole moment: 32 -> 48 8.253961e-04 8.118526e-04 1.536368e-05 1.157851e-03 2.097948e-03 2.063524e-03 3.905058e-05 2.942965e-03 < Transition dipole moment: 32 -> 49 -1.890058e-02 -1.327816e-03 -8.153409e-05 1.894734e-02 -4.804050e-02 -3.374973e-03 -2.072390e-04 4.815935e-02 < Transition dipole moment: 33 -> 34 1.944787e-03 -2.051329e-03 7.516491e-04 2.924914e-03 4.943156e-03 -5.213960e-03 1.910502e-03 7.434392e-03 < Transition dipole moment: 33 -> 35 -4.355820e-02 -1.853528e-03 -1.411281e-04 4.359785e-02 -1.107139e-01 -4.711200e-03 -3.587119e-04 1.108147e-01 < Transition dipole moment: 33 -> 36 3.759187e-03 2.041932e-04 4.939383e-04 3.796993e-03 9.554903e-03 5.190073e-04 1.255466e-03 9.650996e-03 < Transition dipole moment: 33 -> 37 2.289429e-02 1.303882e-03 5.788938e-07 2.293139e-02 5.819149e-02 3.314138e-03 1.471401e-06 5.828579e-02 < Transition dipole moment: 33 -> 38 6.163540e-03 1.318037e-03 5.176712e-04 6.324115e-03 1.566616e-02 3.350116e-03 1.315789e-03 1.607430e-02 < Transition dipole moment: 33 -> 39 -8.301777e-03 -1.662890e-03 4.118065e-04 8.476691e-03 -2.110102e-02 -4.226646e-03 1.046708e-03 2.154560e-02 < Transition dipole moment: 33 -> 40 2.006467e-03 -2.171185e-04 1.338308e-04 2.022613e-03 5.099932e-03 -5.518604e-04 3.401641e-04 5.140969e-03 < Transition dipole moment: 33 -> 41 -9.077874e-04 6.831869e-04 5.473355e-05 1.137461e-03 -2.307366e-03 1.736488e-03 1.391188e-04 2.891139e-03 < Transition dipole moment: 33 -> 42 -1.699890e-05 9.822945e-06 -1.170413e-04 1.186766e-04 -4.320690e-05 2.496744e-05 -2.974895e-04 3.016458e-04 < Transition dipole moment: 33 -> 43 6.092802e-03 2.679241e-04 -5.911359e-05 6.098977e-03 1.548636e-02 6.809953e-04 -1.502518e-04 1.550206e-02 < Transition dipole moment: 33 -> 44 1.569973e-03 5.317981e-04 3.158549e-04 1.687421e-03 3.990474e-03 1.351696e-03 8.028232e-04 4.288996e-03 < Transition dipole moment: 33 -> 45 2.155310e-04 -6.207109e-05 -8.483695e-06 2.244513e-04 5.478252e-04 -1.577690e-04 -2.156341e-05 5.704985e-04 < Transition dipole moment: 33 -> 46 3.180870e-04 5.238416e-05 -1.630405e-05 3.227836e-04 8.084967e-04 1.331473e-04 -4.144078e-05 8.204343e-04 < Transition dipole moment: 33 -> 47 -3.787600e-04 3.532019e-05 -1.577623e-05 3.807303e-04 -9.627121e-04 8.977498e-05 -4.009919e-05 9.677201e-04 < Transition dipole moment: 33 -> 48 -1.084330e-04 -1.897210e-04 -6.124631e-06 2.186076e-04 -2.756092e-04 -4.822227e-04 -1.556726e-05 5.556451e-04 < Transition dipole moment: 33 -> 49 3.695388e-03 1.960418e-04 -1.741987e-05 3.700625e-03 9.392741e-03 4.982885e-04 -4.427690e-05 9.406054e-03 < Transition dipole moment: 34 -> 35 -6.513908e-02 4.646258e-04 2.958304e-05 6.514075e-02 -1.655671e-01 1.180961e-03 7.519260e-05 1.655713e-01 < Transition dipole moment: 34 -> 36 1.077777e-02 3.291914e-04 1.122030e-03 1.084101e-02 2.739436e-02 8.367213e-04 2.851916e-03 2.755511e-02 < Transition dipole moment: 34 -> 37 3.300162e-02 -3.044842e-04 1.306825e-05 3.300303e-02 8.388177e-02 -7.739219e-04 3.321620e-05 8.388535e-02 < Transition dipole moment: 34 -> 38 1.334193e-03 6.078399e-04 1.244158e-04 1.471400e-03 3.391180e-03 1.544975e-03 3.162336e-04 3.739927e-03 < Transition dipole moment: 34 -> 39 1.127326e-03 4.218634e-04 -9.464047e-05 1.207389e-03 2.865377e-03 1.072270e-03 -2.405521e-04 3.068878e-03 < Transition dipole moment: 34 -> 40 -6.373885e-03 1.854900e-03 -7.881364e-04 6.684925e-03 -1.620080e-02 4.714687e-03 -2.003243e-03 1.699139e-02 < Transition dipole moment: 34 -> 41 3.405042e-03 -2.776421e-05 -1.391419e-04 3.407997e-03 8.654756e-03 -7.056959e-05 -3.536635e-04 8.662266e-03 < Transition dipole moment: 34 -> 42 -1.252170e-03 1.788253e-04 -2.922923e-04 1.298208e-03 -3.182700e-03 4.545288e-04 -7.429330e-04 3.299715e-03 < Transition dipole moment: 34 -> 43 8.330845e-03 -2.725000e-04 -1.246669e-04 8.336233e-03 2.117490e-02 -6.926260e-04 -3.168718e-04 2.118860e-02 < Transition dipole moment: 34 -> 44 3.371434e-03 8.076975e-04 6.415885e-04 3.525703e-03 8.569333e-03 2.052963e-03 1.630756e-03 8.961444e-03 < Transition dipole moment: 34 -> 45 -3.711810e-04 -1.163954e-04 -3.175478e-05 3.902968e-04 -9.434481e-04 -2.958476e-04 -8.071261e-05 9.920356e-04 < Transition dipole moment: 34 -> 46 -3.369674e-04 2.684030e-05 -4.385101e-05 3.408670e-04 -8.564859e-04 6.822125e-05 -1.114582e-04 8.663978e-04 < Transition dipole moment: 34 -> 47 -1.596353e-03 1.392815e-04 -1.826447e-05 1.602522e-03 -4.057526e-03 3.540183e-04 -4.642367e-05 4.073205e-03 < Transition dipole moment: 34 -> 48 -2.018305e-04 -2.155455e-04 -1.076106e-05 2.954847e-04 -5.130021e-04 -5.478620e-04 -2.735190e-05 7.510473e-04 < Transition dipole moment: 34 -> 49 5.163910e-03 -1.063474e-04 -2.956992e-05 5.165090e-03 1.312535e-02 -2.703081e-04 -7.515926e-05 1.312835e-02 < Transition dipole moment: 35 -> 36 -8.668396e-02 -5.641746e-03 -4.180924e-04 8.686837e-02 -2.203287e-01 -1.433989e-02 -1.062685e-03 2.207974e-01 < Transition dipole moment: 35 -> 37 3.749007e-02 -1.158272e-02 -2.297794e-03 3.930578e-02 9.529027e-02 -2.944033e-02 -5.840412e-03 9.990535e-02 < Transition dipole moment: 35 -> 38 2.204052e-03 1.465407e-03 3.107151e-04 2.664921e-03 5.602142e-03 3.724695e-03 7.897592e-04 6.773556e-03 < Transition dipole moment: 35 -> 39 -2.625409e-04 -3.193648e-04 7.822081e-05 4.207614e-04 -6.673126e-04 -8.117446e-04 1.988175e-04 1.069469e-03 < Transition dipole moment: 35 -> 40 7.005525e-03 1.646344e-03 -1.101167e-04 7.197219e-03 1.780627e-02 4.184589e-03 -2.798889e-04 1.829351e-02 < Transition dipole moment: 35 -> 41 -1.757737e-03 1.722493e-03 2.693668e-04 2.475718e-03 -4.467723e-03 4.378142e-03 6.846623e-04 6.292650e-03 < Transition dipole moment: 35 -> 42 3.255802e-02 2.147580e-03 1.506036e-04 3.262912e-02 8.275425e-02 5.458606e-03 3.827961e-04 8.293497e-02 < Transition dipole moment: 35 -> 43 -4.016719e-03 -7.492016e-03 -2.623144e-03 8.896360e-03 -1.020948e-02 -1.904281e-02 -6.667367e-03 2.261230e-02 < Transition dipole moment: 35 -> 44 -2.002230e-02 -2.243493e-03 -3.907746e-04 2.015139e-02 -5.089162e-02 -5.702391e-03 -9.932501e-04 5.121974e-02 < Transition dipole moment: 35 -> 45 -8.898652e-04 -3.496603e-04 -1.177867e-04 9.633255e-04 -2.261812e-03 -8.887481e-04 -2.993840e-04 2.448530e-03 < Transition dipole moment: 35 -> 46 -9.039376e-04 -3.046693e-04 -3.694170e-05 9.546157e-04 -2.297581e-03 -7.743924e-04 -9.389645e-05 2.426392e-03 < Transition dipole moment: 35 -> 47 -2.265708e-03 4.263151e-05 2.145603e-05 2.266210e-03 -5.758856e-03 1.083585e-04 5.453580e-05 5.760133e-03 < Transition dipole moment: 35 -> 48 2.364892e-03 -1.083599e-03 -1.002433e-04 2.603257e-03 6.010956e-03 -2.754234e-03 -2.547931e-04 6.616821e-03 < Transition dipole moment: 35 -> 49 2.814418e-03 -3.923320e-03 -1.211404e-03 4.978040e-03 7.153537e-03 -9.972086e-03 -3.079084e-03 1.265292e-02 < Transition dipole moment: 36 -> 37 4.875928e-02 3.575876e-03 1.871124e-04 4.889059e-02 1.239338e-01 9.088973e-03 4.755924e-04 1.242675e-01 < Transition dipole moment: 36 -> 38 -1.971787e-03 -1.041107e-04 4.710744e-05 1.975096e-03 -5.011784e-03 -2.646231e-04 1.197352e-04 5.020194e-03 < Transition dipole moment: 36 -> 39 1.596324e-03 3.112449e-04 -5.004799e-05 1.627153e-03 4.057451e-03 7.911057e-04 -1.272093e-04 4.135812e-03 < Transition dipole moment: 36 -> 40 8.150697e-03 -1.201177e-03 7.257488e-04 8.270635e-03 2.071701e-02 -3.053087e-03 1.844670e-03 2.102186e-02 < Transition dipole moment: 36 -> 41 -1.811782e-03 1.399736e-03 6.498950e-05 2.290423e-03 -4.605091e-03 3.557775e-03 1.651869e-04 5.821676e-03 < Transition dipole moment: 36 -> 42 2.557126e-02 1.898240e-03 7.722972e-04 2.565325e-02 6.499567e-02 4.824845e-03 1.962984e-03 6.520406e-02 < Transition dipole moment: 36 -> 43 1.412169e-02 9.293969e-04 -3.419358e-05 1.415228e-02 3.589377e-02 2.362292e-03 -8.691144e-05 3.597152e-02 < Transition dipole moment: 36 -> 44 2.669224e-03 1.419348e-03 8.046017e-04 3.128368e-03 6.784491e-03 3.607624e-03 2.045094e-03 7.951521e-03 < Transition dipole moment: 36 -> 45 -5.347837e-04 -1.784847e-04 -5.034154e-05 5.660254e-04 -1.359285e-03 -4.536629e-04 -1.279555e-04 1.438693e-03 < Transition dipole moment: 36 -> 46 -1.891037e-04 -9.468320e-06 -5.142649e-05 1.962002e-04 -4.806537e-04 -2.406607e-05 -1.307131e-04 4.986913e-04 < Transition dipole moment: 36 -> 47 -4.830256e-04 1.041224e-04 -3.082530e-05 4.950812e-04 -1.227729e-03 2.646528e-04 -7.835012e-05 1.258371e-03 < Transition dipole moment: 36 -> 48 -5.145567e-04 -4.096066e-04 -6.181772e-06 6.577115e-04 -1.307873e-03 -1.041116e-03 -1.571250e-05 1.671736e-03 < Transition dipole moment: 36 -> 49 8.176630e-03 6.133767e-04 2.321049e-05 8.199637e-03 2.078292e-02 1.559048e-03 5.899521e-05 2.084140e-02 < Transition dipole moment: 37 -> 38 -1.305820e-02 -2.680705e-03 -5.296287e-04 1.334104e-02 -3.319065e-02 -6.813674e-03 -1.346182e-03 3.390955e-02 < Transition dipole moment: 37 -> 39 -2.973649e-03 -4.813401e-04 1.274586e-05 3.012381e-03 -7.558262e-03 -1.223445e-03 3.239676e-05 7.656709e-03 < Transition dipole moment: 37 -> 40 -8.700471e-03 -1.401925e-04 -8.741890e-05 8.702039e-03 -2.211440e-02 -3.563338e-04 -2.221967e-04 2.211838e-02 < Transition dipole moment: 37 -> 41 -1.158984e-02 1.774205e-03 7.764174e-04 1.175053e-02 -2.945844e-02 4.509580e-03 1.973456e-03 2.986688e-02 < Transition dipole moment: 37 -> 42 -1.864809e-02 -1.413961e-03 -7.816224e-05 1.870178e-02 -4.739873e-02 -3.593931e-03 -1.986687e-04 4.753520e-02 < Transition dipole moment: 37 -> 43 4.486767e-03 4.196789e-03 1.645984e-03 6.360297e-03 1.140423e-02 1.066718e-02 4.183674e-03 1.616627e-02 < Transition dipole moment: 37 -> 44 1.202590e-02 1.358588e-03 2.182068e-04 1.210437e-02 3.056680e-02 3.453187e-03 5.546264e-04 3.076624e-02 < Transition dipole moment: 37 -> 45 1.217903e-03 3.005665e-04 9.986196e-05 1.258412e-03 3.095601e-03 7.639640e-04 2.538238e-04 3.198564e-03 < Transition dipole moment: 37 -> 46 8.656699e-04 2.039359e-04 4.185910e-05 8.903518e-04 2.200314e-03 5.183535e-04 1.063952e-04 2.263049e-03 < Transition dipole moment: 37 -> 47 2.070367e-03 -1.503081e-04 -1.574998e-05 2.075876e-03 5.262350e-03 -3.820450e-04 -4.003246e-05 5.276352e-03 < Transition dipole moment: 37 -> 48 -1.604750e-03 7.352904e-04 3.597092e-05 1.765551e-03 -4.078869e-03 1.868922e-03 9.142897e-05 4.487583e-03 < Transition dipole moment: 37 -> 49 -2.454168e-03 2.775616e-03 9.731131e-04 3.830657e-03 -6.237874e-03 7.054913e-03 2.473407e-03 9.736561e-03 < Transition dipole moment: 38 -> 39 1.797893e-03 2.621649e-04 -1.727008e-05 1.816989e-03 4.569790e-03 6.663567e-04 -4.389618e-05 4.618327e-03 < Transition dipole moment: 38 -> 40 4.942834e-03 1.195991e-04 2.211518e-04 4.949224e-03 1.256343e-02 3.039907e-04 5.621119e-04 1.257968e-02 < Transition dipole moment: 38 -> 41 -1.176353e-03 -7.379455e-04 -2.460688e-04 1.410291e-03 -2.989993e-03 -1.875671e-03 -6.254446e-04 3.584603e-03 < Transition dipole moment: 38 -> 42 4.236520e-03 5.853467e-04 1.105436e-04 4.278195e-03 1.076816e-02 1.487803e-03 2.809738e-04 1.087409e-02 < Transition dipole moment: 38 -> 43 1.796361e-04 -1.679454e-04 -7.289666e-05 2.564931e-04 4.565894e-04 -4.268746e-04 -1.852849e-04 6.519404e-04 < Transition dipole moment: 38 -> 44 -6.588234e-04 -5.085532e-05 6.475697e-06 6.608150e-04 -1.674562e-03 -1.292614e-04 1.645958e-05 1.679625e-03 < Transition dipole moment: 38 -> 45 -8.317743e-04 3.451962e-04 2.820738e-04 9.437025e-04 -2.114160e-03 8.774014e-04 7.169602e-04 2.398653e-03 < Transition dipole moment: 38 -> 46 1.951444e-03 4.944640e-04 6.192443e-05 2.014066e-03 4.960076e-03 1.256802e-03 1.573962e-04 5.119246e-03 < Transition dipole moment: 38 -> 47 -7.450429e-04 -1.624766e-04 -3.729132e-05 7.634646e-04 -1.893710e-03 -4.129743e-04 -9.478510e-05 1.940534e-03 < Transition dipole moment: 38 -> 48 5.939571e-04 -8.900840e-05 2.542077e-05 6.011271e-04 1.509689e-03 -2.262368e-04 6.461317e-05 1.527913e-03 < Transition dipole moment: 38 -> 49 6.862921e-04 -4.462924e-05 -2.750944e-05 6.882916e-04 1.744381e-03 -1.134362e-04 -6.992205e-05 1.749463e-03 < Transition dipole moment: 39 -> 40 -5.551519e-03 -5.697938e-03 1.477913e-03 8.091359e-03 -1.411056e-02 -1.448272e-02 3.756482e-03 2.056619e-02 < Transition dipole moment: 39 -> 41 7.354058e-03 1.022809e-03 -4.992619e-04 7.441611e-03 1.869215e-02 2.599721e-03 -1.268998e-03 1.891469e-02 < Transition dipole moment: 39 -> 42 -1.125592e-03 -2.047951e-04 3.752115e-05 1.144686e-03 -2.860970e-03 -5.205372e-04 9.536927e-05 2.909502e-03 < Transition dipole moment: 39 -> 43 1.091308e-04 8.138881e-05 -4.400695e-06 1.362095e-04 2.773828e-04 2.068698e-04 -1.118545e-05 3.462101e-04 < Transition dipole moment: 39 -> 44 3.020925e-04 8.184796e-05 -1.580065e-05 3.133825e-04 7.678426e-04 2.080368e-04 -4.016126e-05 7.965391e-04 < Transition dipole moment: 39 -> 45 8.258164e-03 1.929307e-03 2.618701e-04 8.484578e-03 2.099016e-02 4.903810e-03 6.656076e-04 2.156565e-02 < Transition dipole moment: 39 -> 46 4.017374e-04 -3.700697e-04 -1.978236e-04 5.809292e-04 1.021115e-03 -9.406237e-04 -5.028175e-04 1.476575e-03 < Transition dipole moment: 39 -> 47 -9.482737e-04 -8.073213e-05 7.340028e-05 9.545304e-04 -2.410272e-03 -2.052006e-04 1.865649e-04 2.426175e-03 < Transition dipole moment: 39 -> 48 -1.101796e-04 -1.001837e-04 4.495313e-05 1.555542e-04 -2.800486e-04 -2.546417e-04 1.142595e-04 3.953794e-04 < Transition dipole moment: 39 -> 49 2.291488e-04 9.379154e-05 -8.540651e-07 2.476020e-04 5.824383e-04 2.383944e-04 -2.170817e-06 6.293417e-04 < Transition dipole moment: 40 -> 41 -1.020776e-01 1.838504e-02 -4.700181e-04 1.037211e-01 -2.594555e-01 4.673013e-02 -1.194667e-03 2.636329e-01 < Transition dipole moment: 40 -> 42 -3.890025e-03 8.564058e-04 -4.490797e-04 4.008416e-03 -9.887459e-03 2.176767e-03 -1.141447e-03 1.018838e-02 < Transition dipole moment: 40 -> 43 -1.561218e-03 -2.916303e-04 -2.902219e-05 1.588488e-03 -3.968222e-03 -7.412503e-04 -7.376706e-05 4.037534e-03 < Transition dipole moment: 40 -> 44 1.445293e-04 -1.512911e-04 4.402755e-05 2.138133e-04 3.673568e-04 -3.845436e-04 1.119069e-04 5.434592e-04 < Transition dipole moment: 40 -> 45 7.912939e-04 1.400287e-06 5.059019e-05 7.929107e-04 2.011269e-03 3.559176e-06 1.285875e-04 2.015378e-03 < Transition dipole moment: 40 -> 46 3.759600e-03 -4.198061e-04 1.599494e-04 3.786346e-03 9.555953e-03 -1.067041e-03 4.065510e-04 9.623933e-03 < Transition dipole moment: 40 -> 47 1.711940e-02 -1.953677e-03 5.667063e-04 1.723983e-02 4.351317e-02 -4.965753e-03 1.440424e-03 4.381929e-02 < Transition dipole moment: 40 -> 48 6.245209e-03 -1.026959e-03 2.684262e-05 6.329139e-03 1.587374e-02 -2.610269e-03 6.822714e-05 1.608707e-02 < Transition dipole moment: 40 -> 49 -1.470759e-04 -2.721896e-04 2.337084e-05 3.102656e-04 -3.738298e-04 -6.918372e-04 5.940275e-05 7.886166e-04 < Transition dipole moment: 41 -> 42 4.208363e-03 -1.084475e-03 -1.393736e-04 4.348084e-03 1.069659e-02 -2.756460e-03 -3.542525e-04 1.105173e-02 < Transition dipole moment: 41 -> 43 3.526675e-04 -5.978264e-04 -1.996893e-04 7.222511e-04 8.963916e-04 -1.519523e-03 -5.075596e-04 1.835779e-03 < Transition dipole moment: 41 -> 44 -2.389517e-04 3.041748e-04 2.861075e-05 3.878644e-04 -6.073548e-04 7.731354e-04 7.272129e-05 9.858532e-04 < Transition dipole moment: 41 -> 45 3.064856e-04 -2.190796e-04 -4.739692e-05 3.797048e-04 7.790088e-04 -5.568448e-04 -1.204710e-04 9.651135e-04 < Transition dipole moment: 41 -> 46 -1.548204e-04 -4.011479e-05 1.045539e-05 1.602743e-04 -3.935142e-04 -1.019617e-04 2.657495e-05 4.073768e-04 < Transition dipole moment: 41 -> 47 2.588959e-03 -3.291656e-04 4.212794e-05 2.610140e-03 6.580479e-03 -8.366556e-04 1.070786e-04 6.634317e-03 < Transition dipole moment: 41 -> 48 -9.235748e-03 2.490135e-03 3.378344e-04 9.571517e-03 -2.347493e-02 6.329292e-03 8.586896e-04 2.432837e-02 < Transition dipole moment: 41 -> 49 1.182863e-03 -5.024262e-04 -1.930722e-04 1.299567e-03 3.006539e-03 -1.277040e-03 -4.907408e-04 3.303171e-03 < Transition dipole moment: 42 -> 43 -5.480879e-03 -3.200952e-04 4.174151e-05 5.490376e-03 -1.393101e-02 -8.136009e-04 1.060964e-04 1.395515e-02 < Transition dipole moment: 42 -> 44 -3.393919e-03 -1.352029e-03 -7.102314e-04 3.721707e-03 -8.626484e-03 -3.436517e-03 -1.805228e-03 9.459637e-03 < Transition dipole moment: 42 -> 45 7.612032e-05 3.750461e-05 2.737805e-06 8.490227e-05 1.934786e-04 9.532724e-05 6.958808e-06 2.158001e-04 < Transition dipole moment: 42 -> 46 -4.110236e-04 -2.840288e-05 3.149999e-05 4.132062e-04 -1.044718e-03 -7.219293e-05 8.006499e-05 1.050266e-03 < Transition dipole moment: 42 -> 47 -8.585298e-04 -1.574501e-05 2.382243e-05 8.590045e-04 -2.182165e-03 -4.001984e-05 6.055058e-05 2.183372e-03 < Transition dipole moment: 42 -> 48 -6.385269e-04 3.581472e-04 -7.217406e-06 7.321463e-04 -1.622974e-03 9.103196e-04 -1.834482e-05 1.860931e-03 < Transition dipole moment: 42 -> 49 -3.255613e-03 -2.484986e-04 -1.398086e-05 3.265113e-03 -8.274946e-03 -6.316207e-04 -3.553580e-05 8.299092e-03 < Transition dipole moment: 43 -> 44 1.684086e-03 4.555048e-04 1.603652e-04 1.751955e-03 4.280519e-03 1.157778e-03 4.076079e-04 4.453026e-03 < Transition dipole moment: 43 -> 45 3.867451e-03 6.173320e-04 1.458987e-04 3.919128e-03 9.830082e-03 1.569102e-03 3.708377e-04 9.961431e-03 < Transition dipole moment: 43 -> 46 1.754945e-03 3.118571e-05 5.800258e-05 1.756181e-03 4.460627e-03 7.926619e-05 1.474279e-04 4.463766e-03 < Transition dipole moment: 43 -> 47 4.810599e-03 -8.761754e-04 2.967023e-06 4.889740e-03 1.222733e-02 -2.227016e-03 7.541421e-06 1.242848e-02 < Transition dipole moment: 43 -> 48 -3.295392e-03 5.658013e-04 -4.179621e-04 3.369634e-03 -8.376052e-03 1.438124e-03 -1.062354e-03 8.564756e-03 < Transition dipole moment: 43 -> 49 -1.869811e-02 -7.805058e-04 -5.673579e-04 1.872299e-02 -4.752586e-02 -1.983848e-03 -1.442080e-03 4.758910e-02 < Transition dipole moment: 44 -> 45 -1.838614e-04 -4.644791e-05 -1.474496e-05 1.902100e-04 -4.673292e-04 -1.180588e-04 -3.747795e-05 4.834657e-04 < Transition dipole moment: 44 -> 46 -3.159055e-04 -6.166327e-05 -8.742923e-06 3.219861e-04 -8.029518e-04 -1.567324e-04 -2.222230e-05 8.184072e-04 < Transition dipole moment: 44 -> 47 1.793374e-04 2.136762e-05 -4.994236e-06 1.806749e-04 4.558302e-04 5.431108e-05 -1.269409e-05 4.592298e-04 < Transition dipole moment: 44 -> 48 -3.387676e-04 -7.034582e-05 -1.348096e-05 3.462568e-04 -8.610615e-04 -1.788013e-04 -3.426519e-05 8.800971e-04 < Transition dipole moment: 44 -> 49 2.808313e-04 8.336099e-05 -5.817151e-05 2.986624e-04 7.138022e-04 2.118825e-04 -1.478573e-04 7.591242e-04 < Transition dipole moment: 45 -> 46 -4.227283e-01 -7.947779e-02 -1.795528e-03 4.301385e-01 -1.074468e+00 -2.020124e-01 -4.563777e-03 1.093303e+00 < Transition dipole moment: 45 -> 47 1.001655e-01 1.625176e-02 1.736025e-03 1.014902e-01 2.545953e-01 4.130786e-02 4.412537e-03 2.579623e-01 < Transition dipole moment: 45 -> 48 -1.827397e-02 2.926621e-03 -2.026233e-03 1.861743e-02 -4.644781e-02 7.438729e-03 -5.150172e-03 4.732080e-02 < Transition dipole moment: 45 -> 49 -3.718014e-03 -4.948155e-04 -1.285503e-04 3.752998e-03 -9.450251e-03 -1.257696e-03 -3.267422e-04 9.539173e-03 < Transition dipole moment: 46 -> 47 -1.121055e-01 -1.489896e-03 8.263245e-03 1.124195e-01 -2.849438e-01 -3.786940e-03 2.100308e-02 2.857419e-01 < Transition dipole moment: 46 -> 48 -8.300975e-02 3.661279e-03 1.313868e-03 8.310084e-02 -2.109898e-01 9.306045e-03 3.339520e-03 2.112213e-01 < Transition dipole moment: 46 -> 49 -2.156858e-03 2.134531e-05 -4.873781e-05 2.157514e-03 -5.482186e-03 5.425439e-05 -1.238792e-04 5.483854e-03 < Transition dipole moment: 47 -> 48 -3.034428e-01 5.755556e-02 -1.752981e-03 3.088580e-01 -7.712748e-01 1.462917e-01 -4.455634e-03 7.850388e-01 < Transition dipole moment: 47 -> 49 -4.762302e-03 1.004474e-03 2.290288e-05 4.867136e-03 -1.210457e-02 2.553118e-03 5.821332e-05 1.237103e-02 < Transition dipole moment: 48 -> 49 7.943761e-04 -4.467878e-04 3.873468e-04 9.902981e-04 2.019103e-03 -1.135622e-03 9.845375e-04 2.517087e-03 > Transition dipole moment: 0 -> 1 -1.068793e-03 3.739911e-04 6.905418e-03 6.997641e-03 -2.716602e-03 9.505907e-04 1.755182e-02 1.778623e-02 > Transition dipole moment: 0 -> 2 2.999788e-06 1.007676e-05 2.092481e-04 2.095121e-04 7.624702e-06 2.561256e-05 5.318557e-04 5.325267e-04 > Transition dipole moment: 0 -> 3 -3.057853e-02 -4.686898e-03 6.229789e-03 3.155668e-02 -7.772290e-02 -1.191291e-02 1.583455e-02 8.020909e-02 > Transition dipole moment: 0 -> 4 -1.356782e-01 4.650784e-03 1.929917e-03 1.357716e-01 -3.448598e-01 1.182112e-02 4.905361e-03 3.450972e-01 > Transition dipole moment: 0 -> 5 -2.159529e-03 1.945418e-04 2.836794e-04 2.186752e-03 -5.488975e-03 4.944761e-04 7.210412e-04 5.558170e-03 > Transition dipole moment: 0 -> 6 -7.959588e-03 -1.247372e-02 -1.687334e-01 1.693810e-01 -2.023126e-02 -3.170504e-02 -4.288777e-01 4.305236e-01 > Transition dipole moment: 0 -> 7 -4.744691e-02 8.952203e-03 -3.488489e-03 4.840992e-02 -1.205980e-01 2.275423e-02 -8.866856e-03 1.230458e-01 > Transition dipole moment: 0 -> 8 1.352147e-04 2.605428e-03 8.230533e-03 8.634130e-03 3.436816e-04 6.622338e-03 2.091993e-02 2.194577e-02 > Transition dipole moment: 0 -> 9 -1.128826e-02 2.318782e-02 4.644452e-01 4.651607e-01 -2.869190e-02 5.893757e-02 1.180502e+00 1.182321e+00 > Transition dipole moment: 0 -> 10 2.858834e-03 2.081744e-02 2.552678e-02 3.306290e-02 7.266433e-03 5.291267e-02 6.488261e-02 8.403752e-02 > Transition dipole moment: 0 -> 11 1.212568e-02 1.318350e-02 8.795696e-04 1.793350e-02 3.082041e-02 3.350911e-02 2.235643e-03 4.558241e-02 > Transition dipole moment: 0 -> 12 -4.331821e-03 -4.910686e-02 1.577519e-01 1.652752e-01 -1.101039e-02 -1.248172e-01 4.009654e-01 4.200878e-01 > Transition dipole moment: 0 -> 13 6.593727e-02 1.890973e-01 1.027288e-01 2.250749e-01 1.675959e-01 4.806375e-01 2.611107e-01 5.720836e-01 > Transition dipole moment: 0 -> 14 -7.343803e-03 -1.530083e-01 3.471210e-01 3.794186e-01 -1.866609e-02 -3.889085e-01 8.822938e-01 9.643861e-01 > Transition dipole moment: 0 -> 15 6.853604e-04 -1.915797e-03 -3.595508e-04 2.066222e-03 1.742013e-03 -4.869472e-03 -9.138873e-04 5.251814e-03 > Transition dipole moment: 0 -> 16 7.236926e-04 -1.499817e-03 8.347089e-02 8.348750e-02 1.839444e-03 -3.812156e-03 2.121619e-01 2.122041e-01 > Transition dipole moment: 0 -> 17 9.579808e-02 -6.534804e-03 -1.148193e-03 9.602757e-02 2.434945e-01 -1.660982e-02 -2.918417e-03 2.440778e-01 > Transition dipole moment: 0 -> 18 5.539641e-01 -1.624406e-02 1.318316e-04 5.542022e-01 1.408036e+00 -4.128829e-02 3.350826e-04 1.408642e+00 > Transition dipole moment: 0 -> 19 -4.435271e-04 -1.428970e-03 4.425951e-03 4.672014e-03 -1.127334e-03 -3.632079e-03 1.124965e-02 1.187508e-02 > Transition dipole moment: 0 -> 20 -4.626868e-03 4.932033e-03 1.050263e-03 6.843677e-03 -1.176033e-02 1.253598e-02 2.669504e-03 1.739490e-02 > Transition dipole moment: 0 -> 21 -5.489818e-03 1.620835e-02 1.754670e-01 1.762995e-01 -1.395373e-02 4.119753e-02 4.459927e-01 4.481087e-01 > Transition dipole moment: 0 -> 22 -1.892113e-03 1.735929e-03 -2.280143e-04 2.577893e-03 -4.809272e-03 4.412292e-03 -5.795548e-04 6.552351e-03 > Transition dipole moment: 0 -> 23 2.812256e-04 -4.508223e-04 1.578213e-03 1.665258e-03 7.148043e-04 -1.145876e-03 4.011417e-03 4.232664e-03 > Transition dipole moment: 0 -> 24 -8.664958e-04 1.901476e-03 2.677617e-03 3.396478e-03 -2.202413e-03 4.833072e-03 6.805825e-03 8.632987e-03 > Transition dipole moment: 0 -> 25 -3.244250e-03 1.326496e-02 -2.973986e-03 1.397601e-02 -8.246064e-03 3.371617e-02 -7.559120e-03 3.552348e-02 > Transition dipole moment: 0 -> 26 -5.535662e-03 1.922831e-01 -1.481088e-02 1.929321e-01 -1.407025e-02 4.887350e-01 -3.764551e-02 4.903846e-01 > Transition dipole moment: 0 -> 27 6.983246e-02 -5.289176e-03 6.823228e-05 7.003251e-02 1.774964e-01 -1.344375e-02 1.734292e-04 1.780049e-01 > Transition dipole moment: 0 -> 28 -1.012039e-03 -1.805832e-05 3.499958e-03 3.643385e-03 -2.572347e-03 -4.589969e-05 8.896007e-03 9.260563e-03 > Transition dipole moment: 0 -> 29 1.191572e-03 6.328003e-04 3.580994e-03 3.826722e-03 3.028674e-03 1.608418e-03 9.101981e-03 9.726558e-03 > Transition dipole moment: 0 -> 30 4.514613e-02 -1.522240e-02 5.132506e-03 4.791907e-02 1.147500e-01 -3.869149e-02 1.304553e-02 1.217981e-01 > Transition dipole moment: 0 -> 31 -9.352853e-04 6.748310e-03 -2.447334e-02 2.540391e-02 -2.377259e-03 1.715250e-02 -6.220504e-02 6.457032e-02 > Transition dipole moment: 0 -> 32 -1.785831e-02 -2.357404e-02 -7.217975e-03 3.044263e-02 -4.539130e-02 -5.991925e-02 -1.834627e-02 7.737746e-02 > Transition dipole moment: 0 -> 33 1.148550e-03 -1.137996e-02 5.449116e-02 5.567863e-02 2.919323e-03 -2.892498e-02 1.385028e-01 1.415210e-01 > Transition dipole moment: 0 -> 34 2.210630e-02 5.015821e-02 1.514746e-02 5.686809e-02 5.618861e-02 1.274895e-01 3.850100e-02 1.445443e-01 > Transition dipole moment: 0 -> 35 6.244514e-02 1.114908e-02 -8.088046e-03 6.394618e-02 1.587197e-01 2.833815e-02 -2.055777e-02 1.625350e-01 > Transition dipole moment: 0 -> 36 9.716194e-03 -1.088932e-02 3.268562e-02 3.579569e-02 2.469611e-02 -2.767789e-02 8.307858e-02 9.098359e-02 > Transition dipole moment: 0 -> 37 -2.560183e-02 3.761488e-02 2.154838e-02 5.034546e-02 -6.507338e-02 9.560750e-02 5.477053e-02 1.279654e-01 > Transition dipole moment: 0 -> 38 1.963125e-02 -3.135946e-02 1.573909e-02 4.020598e-02 4.989766e-02 -7.970781e-02 4.000479e-02 1.021934e-01 > Transition dipole moment: 0 -> 39 9.747886e-02 -2.856005e-03 3.320506e-03 9.757720e-02 2.477666e-01 -7.259242e-03 8.439886e-03 2.480166e-01 > Transition dipole moment: 0 -> 40 -2.103129e-02 2.862016e-03 2.170248e-02 3.035628e-02 -5.345622e-02 7.274519e-03 5.516220e-02 7.715799e-02 > Transition dipole moment: 0 -> 41 7.896889e-02 -2.063560e-02 -2.574638e-03 8.166114e-02 2.007189e-01 -5.245048e-02 -6.544078e-03 2.075620e-01 > Transition dipole moment: 0 -> 42 2.222399e-01 -1.858076e-02 -2.072053e-03 2.230249e-01 5.648776e-01 -4.722759e-02 -5.266633e-03 5.668729e-01 > Transition dipole moment: 0 -> 43 -4.379431e-02 2.849735e-03 9.479267e-04 4.389716e-02 -1.113140e-01 7.243305e-03 2.409390e-03 1.115755e-01 > Transition dipole moment: 0 -> 44 -1.402690e-03 3.158511e-03 7.328222e-02 7.336367e-02 -3.565284e-03 8.028136e-03 1.862649e-01 1.864719e-01 > Transition dipole moment: 0 -> 45 -9.707777e-03 8.805926e-02 3.080064e-03 8.864627e-02 -2.467471e-02 2.238244e-01 7.828745e-03 2.253164e-01 > Transition dipole moment: 0 -> 46 2.642147e-01 -2.962351e-03 1.771424e-03 2.642372e-01 6.715668e-01 -7.529547e-03 4.502511e-03 6.716241e-01 > Transition dipole moment: 0 -> 47 -6.201352e-02 -4.430592e-03 1.906214e-03 6.220080e-02 -1.576227e-01 -1.126144e-02 4.845112e-03 1.580987e-01 > Transition dipole moment: 0 -> 48 7.197395e-03 -1.687128e-03 -3.444346e-02 3.522784e-02 1.829396e-02 -4.288252e-03 -8.754656e-02 8.954026e-02 > Transition dipole moment: 0 -> 49 1.597646e-02 -3.510318e-02 2.236435e-03 3.863266e-02 4.060813e-02 -8.922341e-02 5.684453e-03 9.819445e-02 > Transition dipole moment: 1 -> 2 3.991333e-02 -8.150393e-04 2.624517e-04 3.992251e-02 1.014496e-01 -2.071624e-03 6.670859e-04 1.014729e-01 > Transition dipole moment: 1 -> 3 -1.372927e-02 2.803548e-04 -9.027736e-05 1.373243e-02 -3.489633e-02 7.125909e-04 -2.294622e-04 3.490436e-02 > Transition dipole moment: 1 -> 4 4.531617e-03 -9.253665e-05 2.979783e-05 4.532660e-03 1.151822e-02 -2.352047e-04 7.573855e-05 1.152087e-02 > Transition dipole moment: 1 -> 5 -3.259011e-04 6.654974e-06 -2.142976e-06 3.259760e-04 -8.283580e-04 1.691526e-05 -5.446902e-06 8.285486e-04 > Transition dipole moment: 1 -> 6 3.115753e-01 -6.362438e-03 2.048776e-03 3.116470e-01 7.919455e-01 -1.617171e-02 5.207470e-03 7.921277e-01 > Transition dipole moment: 1 -> 7 1.191785e-02 -2.433651e-04 7.836628e-05 1.192059e-02 3.029215e-02 -6.185726e-04 1.991872e-04 3.029912e-02 > Transition dipole moment: 1 -> 8 -1.585355e-02 3.237332e-04 -1.042457e-04 1.585720e-02 -4.029572e-02 8.228478e-04 -2.649662e-04 4.030499e-02 > Transition dipole moment: 1 -> 9 1.452015e-01 -2.965047e-03 9.547781e-04 1.452349e-01 3.690654e-01 -7.536399e-03 2.426804e-03 3.691503e-01 > Transition dipole moment: 1 -> 10 5.678518e-03 -1.159566e-04 3.733932e-05 5.679824e-03 1.443335e-02 -2.947324e-04 9.490711e-05 1.443668e-02 > Transition dipole moment: 1 -> 11 -2.023206e-04 4.131432e-06 -1.330367e-06 2.023671e-04 -5.142477e-04 1.050106e-05 -3.381457e-06 5.143660e-04 > Transition dipole moment: 1 -> 12 -1.645333e-02 3.359808e-04 -1.081896e-04 1.645712e-02 -4.182021e-02 8.539782e-04 -2.749905e-04 4.182983e-02 > Transition dipole moment: 1 -> 13 -5.599247e-03 1.143379e-04 -3.681807e-05 5.600535e-03 -1.423187e-02 2.906180e-04 -9.358223e-05 1.423514e-02 > Transition dipole moment: 1 -> 14 -9.527873e-03 1.945613e-04 -6.265091e-05 9.530065e-03 -2.421744e-02 4.945257e-04 -1.592428e-04 2.422301e-02 > Transition dipole moment: 1 -> 15 5.569576e-04 -1.137320e-05 3.662297e-06 5.570857e-04 1.415645e-03 -2.890780e-05 9.308633e-06 1.415971e-03 > Transition dipole moment: 1 -> 16 -1.790925e-03 3.657109e-05 -1.177630e-05 1.791337e-03 -4.552078e-03 9.295446e-05 -2.993237e-05 4.553125e-03 > Transition dipole moment: 1 -> 17 1.147362e-04 -2.342940e-06 7.544526e-07 1.147626e-04 2.916304e-04 -5.955160e-06 1.917628e-06 2.916975e-04 > Transition dipole moment: 1 -> 18 1.244337e-04 -2.540963e-06 8.182185e-07 1.244623e-04 3.162789e-04 -6.458486e-06 2.079704e-06 3.163516e-04 > Transition dipole moment: 1 -> 19 -1.582914e-02 3.232346e-04 -1.040852e-04 1.583278e-02 -4.023367e-02 8.215807e-04 -2.645581e-04 4.024293e-02 > Transition dipole moment: 1 -> 20 -4.993849e-03 1.019755e-04 -3.283726e-05 4.994998e-03 -1.269310e-02 2.591960e-04 -8.346400e-05 1.269602e-02 > Transition dipole moment: 1 -> 21 -7.015403e-04 1.432561e-05 -4.613007e-06 7.017018e-04 -1.783138e-03 3.641208e-05 -1.172510e-05 1.783548e-03 > Transition dipole moment: 1 -> 22 -4.024708e-05 8.218546e-07 -2.646463e-07 4.025634e-05 -1.022979e-04 2.088946e-06 -6.726640e-07 1.023214e-04 > Transition dipole moment: 1 -> 23 -6.709991e-05 1.370195e-06 -4.412182e-07 6.711535e-05 -1.705510e-04 3.482690e-06 -1.121465e-06 1.705902e-04 > Transition dipole moment: 1 -> 24 -2.285577e-05 4.667199e-07 -1.502890e-07 2.286102e-05 -5.809357e-05 1.186284e-06 -3.819966e-07 5.810694e-05 > Transition dipole moment: 1 -> 25 -9.571230e-06 1.954467e-07 -6.293601e-08 9.573432e-06 -2.432765e-05 4.967761e-07 -1.599674e-07 2.433324e-05 > Transition dipole moment: 1 -> 26 3.246153e-05 -6.628719e-07 2.134521e-07 3.246900e-05 8.250901e-05 -1.684853e-06 5.425413e-07 8.252799e-05 > Transition dipole moment: 1 -> 27 2.725636e-04 -5.565811e-06 1.792253e-06 2.726263e-04 6.927877e-04 -1.414688e-05 4.555454e-06 6.929471e-04 > Transition dipole moment: 1 -> 28 -6.114460e-05 1.248587e-06 -4.020588e-07 6.115867e-05 -1.554141e-04 3.173591e-06 -1.021932e-06 1.554499e-04 > Transition dipole moment: 1 -> 29 1.182519e-05 -2.414732e-07 7.775704e-08 1.182791e-05 3.005665e-05 -6.137637e-07 1.976387e-07 3.006357e-05 > Transition dipole moment: 1 -> 30 4.658948e-04 -9.513677e-06 3.063510e-06 4.660020e-04 1.184187e-03 -2.418136e-05 7.786667e-06 1.184459e-03 > Transition dipole moment: 1 -> 31 4.354693e-03 -8.892383e-05 2.863446e-05 4.355695e-03 1.106853e-02 -2.260219e-04 7.278156e-05 1.107108e-02 > Transition dipole moment: 1 -> 32 1.417598e-03 -2.894766e-05 9.321470e-06 1.417924e-03 3.603174e-03 -7.357764e-05 2.369282e-05 3.604003e-03 > Transition dipole moment: 1 -> 33 4.569702e-03 -9.331436e-05 3.004826e-05 4.570754e-03 1.161503e-02 -2.371815e-04 7.637508e-05 1.161770e-02 > Transition dipole moment: 1 -> 34 1.438115e-03 -2.936664e-05 9.456385e-06 1.438446e-03 3.655325e-03 -7.464257e-05 2.403574e-05 3.656166e-03 > Transition dipole moment: 1 -> 35 -5.301858e-04 1.082651e-05 -3.486258e-06 5.303078e-04 -1.347598e-03 2.751826e-05 -8.861186e-06 1.347908e-03 > Transition dipole moment: 1 -> 36 3.441192e-06 -7.026992e-08 2.262770e-08 3.441983e-06 8.746639e-06 -1.786083e-07 5.751388e-08 8.748651e-06 > Transition dipole moment: 1 -> 37 -4.886443e-04 9.978228e-06 -3.213101e-06 4.887568e-04 -1.242010e-03 2.536213e-05 -8.166889e-06 1.242296e-03 > Transition dipole moment: 1 -> 38 -6.438984e-04 1.314855e-05 -4.233980e-06 6.440465e-04 -1.636627e-03 3.342029e-05 -1.076171e-05 1.637003e-03 > Transition dipole moment: 1 -> 39 1.119375e-04 -2.285788e-06 7.360493e-07 1.119632e-04 2.845167e-04 -5.809896e-06 1.870851e-06 2.845822e-04 > Transition dipole moment: 1 -> 40 -1.820469e-04 3.717440e-06 -1.197057e-06 1.820888e-04 -4.627173e-04 9.448792e-06 -3.042616e-06 4.628237e-04 > Transition dipole moment: 1 -> 41 8.357829e-05 -1.706688e-06 5.495725e-07 8.359752e-05 2.124349e-04 -4.337968e-06 1.396874e-06 2.124838e-04 > Transition dipole moment: 1 -> 42 2.794647e-04 -5.706734e-06 1.837632e-06 2.795290e-04 7.103287e-04 -1.450507e-05 4.670795e-06 7.104921e-04 > Transition dipole moment: 1 -> 43 8.759910e-05 -1.788794e-06 5.760115e-07 8.761926e-05 2.226548e-04 -4.546661e-06 1.464075e-06 2.227060e-04 > Transition dipole moment: 1 -> 44 -7.572062e-06 1.546232e-07 -4.979040e-08 7.573805e-06 -1.924627e-05 3.930131e-07 -1.265546e-07 1.925069e-05 > Transition dipole moment: 1 -> 45 2.115027e-06 -4.318932e-08 1.390744e-08 2.115513e-06 5.375862e-06 -1.097763e-07 3.534920e-08 5.377099e-06 > Transition dipole moment: 1 -> 46 1.294502e-04 -2.643403e-06 8.512051e-07 1.294800e-04 3.290297e-04 -6.718861e-06 2.163548e-06 3.291054e-04 > Transition dipole moment: 1 -> 47 -8.657138e-05 1.767807e-06 -5.692536e-07 8.659130e-05 -2.200425e-04 4.493319e-06 -1.446899e-06 2.200932e-04 > Transition dipole moment: 1 -> 48 -4.648857e-05 9.493071e-07 -3.056874e-07 4.649926e-05 -1.181622e-04 2.412898e-06 -7.769801e-07 1.181894e-04 > Transition dipole moment: 1 -> 49 1.677689e-05 -3.425879e-07 1.103171e-07 1.678075e-05 4.264261e-05 -8.707717e-07 2.803982e-07 4.265242e-05 > Transition dipole moment: 2 -> 3 -4.053688e-04 8.252392e-06 -2.669630e-06 4.054616e-04 -1.030345e-03 2.097549e-05 -6.785524e-06 1.030581e-03 > Transition dipole moment: 2 -> 4 -1.488074e-04 3.645715e-06 -8.799800e-07 1.488546e-04 -3.782307e-04 9.266485e-06 -2.236686e-06 3.783508e-04 > Transition dipole moment: 2 -> 5 -1.575307e-05 3.340668e-07 -1.015750e-07 1.575694e-05 -4.004031e-05 8.491132e-07 -2.581780e-07 4.005014e-05 > Transition dipole moment: 2 -> 6 9.476577e-03 -1.935259e-04 6.231167e-05 9.478758e-03 2.408706e-02 -4.918937e-04 1.583805e-04 2.409260e-02 > Transition dipole moment: 2 -> 7 2.574945e-04 -5.036151e-06 1.729183e-06 2.575496e-04 6.544859e-04 -1.280062e-05 4.395145e-06 6.546258e-04 > Transition dipole moment: 2 -> 8 -4.846240e-04 9.901905e-06 -3.185728e-06 4.847356e-04 -1.231792e-03 2.516814e-05 -8.097314e-06 1.232075e-03 > Transition dipole moment: 2 -> 9 4.414564e-03 -9.014829e-05 2.902784e-05 4.415580e-03 1.122070e-02 -2.291341e-04 7.378142e-05 1.122329e-02 > Transition dipole moment: 2 -> 10 1.731834e-04 -3.537662e-06 1.138577e-06 1.732233e-04 4.401885e-04 -8.991841e-06 2.893976e-06 4.402898e-04 > Transition dipole moment: 2 -> 11 1.244272e-06 -4.107210e-08 5.639856e-09 1.244963e-06 3.162625e-06 -1.043949e-07 1.433509e-08 3.164380e-06 > Transition dipole moment: 2 -> 12 -5.009630e-04 1.023154e-05 -3.293816e-06 5.010783e-04 -1.273321e-03 2.600599e-05 -8.372047e-06 1.273614e-03 > Transition dipole moment: 2 -> 13 -1.629141e-04 3.311309e-06 -1.073753e-06 1.629513e-04 -4.140864e-04 8.416510e-06 -2.729208e-06 4.141809e-04 > Transition dipole moment: 2 -> 14 -2.917145e-04 5.961318e-06 -1.917460e-06 2.917817e-04 -7.414644e-04 1.515216e-05 -4.873697e-06 7.416352e-04 > Transition dipole moment: 2 -> 15 1.700256e-05 -3.473504e-07 1.117760e-07 1.700648e-05 4.321621e-05 -8.828767e-07 2.841063e-07 4.322616e-05 > Transition dipole moment: 2 -> 16 -5.445113e-05 1.111931e-06 -3.580413e-07 5.446366e-05 -1.384010e-04 2.826248e-06 -9.100504e-07 1.384328e-04 > Transition dipole moment: 2 -> 17 6.228283e-06 -1.329888e-07 4.001217e-08 6.229832e-06 1.583072e-05 -3.380238e-07 1.017008e-07 1.583466e-05 > Transition dipole moment: 2 -> 18 7.992268e-06 -1.721221e-07 5.110625e-08 7.994285e-06 2.031432e-05 -4.374908e-07 1.298992e-07 2.031945e-05 > Transition dipole moment: 2 -> 19 -4.811696e-04 9.825620e-06 -3.163946e-06 4.812803e-04 -1.223011e-03 2.497424e-05 -8.041950e-06 1.223293e-03 > Transition dipole moment: 2 -> 20 -1.518141e-04 3.100113e-06 -9.982538e-07 1.518490e-04 -3.858729e-04 7.879703e-06 -2.537309e-06 3.859617e-04 > Transition dipole moment: 2 -> 21 -2.128060e-05 4.344614e-07 -1.399466e-07 2.128549e-05 -5.408990e-05 1.104291e-06 -3.557088e-07 5.410234e-05 > Transition dipole moment: 2 -> 22 -3.499060e-06 7.627237e-08 -2.222590e-08 3.499962e-06 -8.893726e-06 1.938651e-07 -5.649262e-08 8.896018e-06 > Transition dipole moment: 2 -> 23 -2.038440e-06 4.162289e-08 -1.340425e-08 2.038909e-06 -5.181199e-06 1.057949e-07 -3.407022e-08 5.182391e-06 > Transition dipole moment: 2 -> 24 -1.406605e-06 3.023120e-08 -9.004473e-09 1.406959e-06 -3.575235e-06 7.684006e-08 -2.288709e-08 3.576133e-06 > Transition dipole moment: 2 -> 25 -2.910316e-07 5.943136e-09 -1.913657e-09 2.910986e-07 -7.397288e-07 1.510595e-08 -4.864033e-09 7.398990e-07 > Transition dipole moment: 2 -> 26 1.126049e-06 -2.328930e-08 7.356485e-09 1.126314e-06 2.862131e-06 -5.919552e-08 1.869832e-08 2.862804e-06 > Transition dipole moment: 2 -> 27 8.625021e-06 -1.768450e-07 5.659731e-08 8.627019e-06 2.192262e-05 -4.494952e-07 1.438560e-07 2.192770e-05 > Transition dipole moment: 2 -> 28 -1.955943e-06 4.014699e-08 -1.282792e-08 1.956397e-06 -4.971511e-06 1.020435e-07 -3.260532e-08 4.972665e-06 > Transition dipole moment: 2 -> 29 4.839431e-07 -1.014595e-08 3.139390e-09 4.840596e-07 1.230061e-06 -2.578845e-08 7.979535e-09 1.230357e-06 > Transition dipole moment: 2 -> 30 1.591532e-05 -3.287093e-07 1.040490e-07 1.591906e-05 4.045273e-05 -8.354959e-07 2.644663e-07 4.046222e-05 > Transition dipole moment: 2 -> 31 1.323587e-04 -2.702773e-06 8.703336e-07 1.323892e-04 3.364223e-04 -6.869765e-06 2.212168e-06 3.364997e-04 > Transition dipole moment: 2 -> 32 4.288346e-05 -8.752514e-07 2.820531e-07 4.289332e-05 1.089989e-04 -2.224668e-06 7.169077e-07 1.090240e-04 > Transition dipole moment: 2 -> 33 1.389325e-04 -2.837092e-06 9.135468e-07 1.389645e-04 3.531313e-04 -7.211171e-06 2.322005e-06 3.532125e-04 > Transition dipole moment: 2 -> 34 4.359160e-05 -8.898905e-07 2.866805e-07 4.360162e-05 1.107988e-04 -2.261877e-06 7.286692e-07 1.108243e-04 > Transition dipole moment: 2 -> 35 -1.655609e-05 3.390114e-07 -1.087140e-07 1.655992e-05 -4.208140e-05 8.616813e-07 -2.763234e-07 4.209112e-05 > Transition dipole moment: 2 -> 36 -8.163278e-10 2.399858e-10 3.087177e-11 8.514325e-10 -2.074899e-09 6.099831e-10 7.846824e-11 2.164126e-09 > Transition dipole moment: 2 -> 37 -1.447353e-05 2.947484e-07 -9.530183e-08 1.447685e-05 -3.678805e-05 7.491758e-07 -2.422331e-07 3.679648e-05 > Transition dipole moment: 2 -> 38 -1.988095e-05 4.066270e-07 -1.306220e-07 1.988554e-05 -5.053236e-05 1.033543e-06 -3.320080e-07 5.054401e-05 > Transition dipole moment: 2 -> 39 4.314142e-06 -9.002686e-08 2.805444e-08 4.315172e-06 1.096546e-05 -2.288255e-07 7.130728e-08 1.096808e-05 > Transition dipole moment: 2 -> 40 -5.695291e-06 1.166415e-07 -3.739405e-08 5.696608e-06 -1.447599e-05 2.964733e-07 -9.504622e-08 1.447934e-05 > Transition dipole moment: 2 -> 41 3.170786e-06 -6.608332e-08 2.063297e-08 3.171542e-06 8.059336e-06 -1.679671e-07 5.244378e-08 8.061257e-06 > Transition dipole moment: 2 -> 42 1.035185e-05 -2.153209e-07 6.743061e-08 1.035431e-05 2.631178e-05 -5.472913e-07 1.713916e-07 2.631803e-05 > Transition dipole moment: 2 -> 43 2.583958e-06 -5.259812e-08 1.701800e-08 2.584550e-06 6.567768e-06 -1.336911e-07 4.325546e-08 6.569271e-06 > Transition dipole moment: 2 -> 44 -2.421118e-07 4.969282e-09 -1.587910e-09 2.421680e-07 -6.153870e-07 1.263066e-08 -4.036065e-09 6.155298e-07 > Transition dipole moment: 2 -> 45 7.761024e-08 -1.613036e-09 5.057502e-10 7.762865e-08 1.972656e-07 -4.099929e-09 1.285489e-09 1.973124e-07 > Transition dipole moment: 2 -> 46 4.774694e-06 -9.927938e-08 3.110749e-08 4.775827e-06 1.213606e-05 -2.523431e-07 7.906737e-08 1.213894e-05 > Transition dipole moment: 2 -> 47 -2.943495e-06 6.076776e-08 -1.924782e-08 2.944185e-06 -7.481619e-06 1.544563e-07 -4.892308e-08 7.483373e-06 > Transition dipole moment: 2 -> 48 -1.387309e-06 2.827452e-08 -9.131176e-09 1.387627e-06 -3.526189e-06 7.186667e-08 -2.320914e-08 3.526998e-06 > Transition dipole moment: 2 -> 49 5.722773e-07 -1.181803e-08 3.741611e-09 5.724115e-07 1.454584e-06 -3.003845e-08 9.510229e-09 1.454925e-06 > Transition dipole moment: 3 -> 4 3.745545e-03 4.065940e-04 -6.667749e-05 3.768139e-03 9.520228e-03 1.033459e-03 -1.694773e-04 9.577657e-03 > Transition dipole moment: 3 -> 5 -2.030381e-02 2.633931e-04 -9.093177e-05 2.030572e-02 -5.160714e-02 6.694787e-04 -2.311255e-04 5.161200e-02 > Transition dipole moment: 3 -> 6 7.787649e-02 -9.581102e-04 3.368421e-04 7.788312e-02 1.979423e-01 -2.435274e-03 8.561673e-04 1.979592e-01 > Transition dipole moment: 3 -> 7 -4.454871e-03 2.224203e-04 -5.021343e-05 4.460702e-03 -1.132315e-02 5.653361e-04 -1.276298e-04 1.133798e-02 > Transition dipole moment: 3 -> 8 -2.712641e-03 3.695798e-05 -1.235172e-05 2.712921e-03 -6.894847e-03 9.393783e-05 -3.139494e-05 6.895558e-03 > Transition dipole moment: 3 -> 9 -1.593120e-02 2.100228e-04 -7.307667e-05 1.593275e-02 -4.049307e-02 5.338248e-04 -1.857424e-04 4.049701e-02 > Transition dipole moment: 3 -> 10 1.534313e-03 -1.964623e-05 6.780993e-06 1.534454e-03 3.899837e-03 -4.993574e-05 1.723557e-05 3.900194e-03 > Transition dipole moment: 3 -> 11 1.105715e-03 -2.555063e-05 7.007445e-06 1.106033e-03 2.810448e-03 -6.494324e-05 1.781115e-05 2.811255e-03 > Transition dipole moment: 3 -> 12 1.522199e-02 -1.906003e-04 6.704162e-05 1.522333e-02 3.869045e-02 -4.844577e-04 1.704028e-04 3.869385e-02 > Transition dipole moment: 3 -> 13 2.189040e-02 -2.860198e-04 9.845762e-05 2.189249e-02 5.563985e-02 -7.269899e-04 2.502543e-04 5.564516e-02 > Transition dipole moment: 3 -> 14 1.030879e-02 -1.265232e-04 4.492164e-05 1.030966e-02 2.620233e-02 -3.215900e-04 1.141794e-04 2.620456e-02 > Transition dipole moment: 3 -> 15 9.491179e-05 -1.257236e-06 4.255787e-07 9.492107e-05 2.412418e-04 -3.195577e-06 1.081713e-06 2.412653e-04 > Transition dipole moment: 3 -> 16 -6.479999e-05 6.831561e-07 -2.476535e-07 6.480406e-05 -1.647052e-04 1.736410e-06 -6.294725e-07 1.647155e-04 > Transition dipole moment: 3 -> 17 5.543165e-03 -7.371676e-05 2.515643e-05 5.543712e-03 1.408932e-02 -1.873694e-04 6.394129e-05 1.409071e-02 > Transition dipole moment: 3 -> 18 5.532926e-03 -7.591095e-05 2.553695e-05 5.533505e-03 1.406330e-02 -1.929464e-04 6.490848e-05 1.406477e-02 > Transition dipole moment: 3 -> 19 2.225625e-04 -4.073371e-06 1.335314e-06 2.226038e-04 5.656975e-04 -1.035348e-05 3.394029e-06 5.658024e-04 > Transition dipole moment: 3 -> 20 6.520642e-05 -1.202627e-06 3.956347e-07 6.521871e-05 1.657382e-04 -3.056774e-06 1.005603e-06 1.657695e-04 > Transition dipole moment: 3 -> 21 -3.227991e-04 3.913386e-06 -1.390102e-06 3.228258e-04 -8.204735e-04 9.946838e-06 -3.533288e-06 8.205414e-04 > Transition dipole moment: 3 -> 22 -2.453485e-04 6.666459e-06 -1.736951e-06 2.454452e-04 -6.236138e-04 1.694445e-05 -4.414890e-06 6.238596e-04 > Transition dipole moment: 3 -> 23 9.555251e-03 -1.196257e-04 4.200177e-05 9.556092e-03 2.428703e-02 -3.040583e-04 1.067579e-04 2.428917e-02 > Transition dipole moment: 3 -> 24 -7.136258e-05 2.017087e-06 -5.194346e-07 7.139297e-05 -1.813856e-04 5.126926e-06 -1.320271e-06 1.814629e-04 > Transition dipole moment: 3 -> 25 3.009075e-03 -3.767003e-05 1.322652e-05 3.009340e-03 7.648308e-03 -9.574769e-05 3.361846e-05 7.648982e-03 > Transition dipole moment: 3 -> 26 -3.514770e-05 2.223861e-07 -1.148591e-07 3.514859e-05 -8.933656e-05 5.652491e-07 -2.919427e-07 8.933883e-05 > Transition dipole moment: 3 -> 27 2.303420e-04 -3.398557e-06 1.104757e-06 2.303698e-04 5.854712e-04 -8.638271e-06 2.808013e-06 5.855416e-04 > Transition dipole moment: 3 -> 28 -2.038153e-05 4.040085e-07 -1.163991e-07 2.038587e-05 -5.180469e-05 1.026887e-06 -2.958570e-07 5.181571e-05 > Transition dipole moment: 3 -> 29 -4.622986e-06 -1.380034e-07 1.548604e-08 4.625071e-06 -1.175046e-05 -3.507697e-07 3.936160e-08 1.175576e-05 > Transition dipole moment: 3 -> 30 1.804666e-03 -2.532619e-05 8.429900e-06 1.804863e-03 4.587004e-03 -6.437277e-05 2.142667e-05 4.587506e-03 > Transition dipole moment: 3 -> 31 1.090605e-04 -9.890281e-07 3.770906e-07 1.090656e-04 2.772042e-04 -2.513859e-06 9.584688e-07 2.772172e-04 > Transition dipole moment: 3 -> 32 -1.550877e-04 2.386055e-06 -7.740081e-07 1.551079e-04 -3.941936e-04 6.064748e-06 -1.967333e-06 3.942452e-04 > Transition dipole moment: 3 -> 33 -2.632931e-04 3.629657e-06 -1.253410e-06 2.633211e-04 -6.692244e-04 9.225671e-06 -3.185850e-06 6.692956e-04 > Transition dipole moment: 3 -> 34 -1.537513e-04 2.237470e-06 -7.441269e-07 1.537694e-04 -3.907969e-04 5.687082e-06 -1.891382e-06 3.908428e-04 > Transition dipole moment: 3 -> 35 1.018461e-05 5.245904e-07 -7.067890e-08 1.019836e-05 2.588670e-05 1.333376e-06 -1.796479e-07 2.592164e-05 > Transition dipole moment: 3 -> 36 -5.503067e-05 8.558808e-07 -2.725125e-07 5.503800e-05 -1.398740e-04 2.175432e-06 -6.926579e-07 1.398927e-04 > Transition dipole moment: 3 -> 37 7.410427e-04 -9.917633e-06 3.378415e-06 7.411167e-04 1.883543e-03 -2.520811e-05 8.587077e-06 1.883731e-03 > Transition dipole moment: 3 -> 38 1.121593e-04 -9.695471e-07 4.182891e-07 1.121643e-04 2.850806e-04 -2.464343e-06 1.063185e-06 2.850932e-04 > Transition dipole moment: 3 -> 39 8.038521e-04 -1.149529e-05 3.794924e-06 8.039432e-04 2.043189e-03 -2.921811e-05 9.645736e-06 2.043420e-03 > Transition dipole moment: 3 -> 40 5.534966e-06 1.712449e-07 -1.835881e-08 5.537645e-06 1.406848e-05 4.352613e-07 -4.666346e-08 1.407529e-05 > Transition dipole moment: 3 -> 41 4.781157e-04 -6.975027e-06 2.282280e-06 4.781720e-04 1.215249e-03 -1.772875e-05 5.800979e-06 1.215392e-03 > Transition dipole moment: 3 -> 42 1.322701e-03 -1.947159e-05 6.345651e-06 1.322859e-03 3.361971e-03 -4.949187e-05 1.612904e-05 3.362374e-03 > Transition dipole moment: 3 -> 43 -6.447546e-05 9.389517e-07 -3.082267e-07 6.448303e-05 -1.638803e-04 2.386578e-06 -7.834342e-07 1.638996e-04 > Transition dipole moment: 3 -> 44 6.337622e-06 -6.107639e-08 2.456815e-08 6.337964e-06 1.610863e-05 -1.552407e-07 6.244602e-08 1.610950e-05 > Transition dipole moment: 3 -> 45 7.169722e-05 -9.184357e-07 3.189553e-07 7.170381e-05 1.822362e-04 -2.334431e-06 8.107036e-07 1.822530e-04 > Transition dipole moment: 3 -> 46 4.484681e-04 -6.931429e-06 2.211641e-06 4.485271e-04 1.139893e-03 -1.761794e-05 5.621433e-06 1.140043e-03 > Transition dipole moment: 3 -> 47 -1.418234e-04 2.261612e-06 -7.118180e-07 1.418432e-04 -3.604792e-04 5.748446e-06 -1.809261e-06 3.605296e-04 > Transition dipole moment: 3 -> 48 5.447761e-05 -7.266172e-07 2.479907e-07 5.448302e-05 1.384683e-04 -1.846877e-06 6.303297e-07 1.384820e-04 > Transition dipole moment: 3 -> 49 2.290800e-05 -3.839196e-07 1.183660e-07 2.291152e-05 5.822635e-05 -9.758266e-07 3.008564e-07 5.823530e-05 > Transition dipole moment: 4 -> 5 2.132968e-02 -4.885057e-04 1.343524e-04 2.133570e-02 5.421465e-02 -1.241658e-03 3.414898e-04 5.422994e-02 > Transition dipole moment: 4 -> 6 -1.617256e-02 3.672224e-04 -1.094116e-04 1.617710e-02 -4.110655e-02 9.333865e-04 -2.780965e-04 4.111809e-02 > Transition dipole moment: 4 -> 7 3.967575e-01 -8.938473e-03 2.471509e-03 3.968658e-01 1.008457e+00 -2.271934e-02 6.281952e-03 1.008733e+00 > Transition dipole moment: 4 -> 8 1.010163e-02 -2.270273e-04 6.328227e-05 1.010438e-02 2.567578e-02 -5.770459e-04 1.608475e-04 2.568277e-02 > Transition dipole moment: 4 -> 9 -3.588846e-03 8.070588e-05 -2.067355e-05 3.589813e-03 -9.121939e-03 2.051339e-04 -5.254693e-05 9.124396e-03 > Transition dipole moment: 4 -> 10 -2.097183e-03 4.811031e-05 -1.315406e-05 2.097776e-03 -5.330508e-03 1.222842e-04 -3.343429e-05 5.332015e-03 > Transition dipole moment: 4 -> 11 -2.796480e-02 6.302683e-04 -1.742651e-04 2.797245e-02 -7.107945e-02 1.601982e-03 -4.429378e-04 7.109888e-02 > Transition dipole moment: 4 -> 12 3.712818e-03 -7.807294e-05 2.196317e-05 3.713703e-03 9.437043e-03 -1.984417e-04 5.582481e-05 9.439294e-03 > Transition dipole moment: 4 -> 13 -2.673842e-02 6.108609e-04 -1.681639e-04 2.674593e-02 -6.796231e-02 1.552654e-03 -4.274300e-04 6.798139e-02 > Transition dipole moment: 4 -> 14 8.323947e-03 -1.836077e-04 5.106909e-05 8.326129e-03 2.115737e-02 -4.666844e-04 1.298047e-04 2.116291e-02 > Transition dipole moment: 4 -> 15 -2.694582e-04 6.103746e-06 -1.686029e-06 2.695326e-04 -6.848945e-04 1.551418e-05 -4.285460e-06 6.850836e-04 > Transition dipole moment: 4 -> 16 3.550996e-05 -7.552341e-07 2.339958e-07 3.551876e-05 9.025734e-05 -1.919614e-06 5.947582e-07 9.027971e-05 > Transition dipole moment: 4 -> 17 -1.016007e-02 2.311070e-04 -6.368618e-05 1.016290e-02 -2.582434e-02 5.874155e-04 -1.618742e-04 2.583152e-02 > Transition dipole moment: 4 -> 18 -1.572535e-02 3.564342e-04 -9.835078e-05 1.572970e-02 -3.996987e-02 9.059657e-04 -2.499828e-04 3.998092e-02 > Transition dipole moment: 4 -> 19 4.340846e-06 -4.425670e-07 -2.059633e-08 4.363397e-06 1.103333e-05 -1.124893e-06 -5.235066e-08 1.109065e-05 > Transition dipole moment: 4 -> 20 4.848258e-05 -1.202156e-06 2.873775e-07 4.849833e-05 1.232304e-04 -3.055576e-06 7.304409e-07 1.232705e-04 > Transition dipole moment: 4 -> 21 -2.025554e-04 5.109836e-06 -1.171831e-06 2.026232e-04 -5.148445e-04 1.298791e-05 -2.978498e-06 5.150169e-04 > Transition dipole moment: 4 -> 22 8.609962e-03 -1.940120e-04 5.364684e-05 8.612315e-03 2.188435e-02 -4.931295e-04 1.363567e-04 2.189033e-02 > Transition dipole moment: 4 -> 23 3.781885e-04 -4.669156e-06 1.654176e-06 3.782209e-04 9.612594e-04 -1.186781e-05 4.204497e-06 9.613419e-04 > Transition dipole moment: 4 -> 24 2.693332e-03 -6.068267e-05 1.678169e-05 2.694067e-03 6.845768e-03 -1.542400e-04 4.265481e-05 6.847638e-03 > Transition dipole moment: 4 -> 25 1.211884e-04 -1.526442e-06 5.330768e-07 1.211992e-04 3.080303e-04 -3.879830e-06 1.354946e-06 3.080577e-04 > Transition dipole moment: 4 -> 26 -5.285403e-04 1.187406e-05 -3.291063e-06 5.286839e-04 -1.343416e-03 3.018085e-05 -8.365049e-06 1.343781e-03 > Transition dipole moment: 4 -> 27 -1.277494e-03 2.887257e-05 -7.973421e-06 1.277845e-03 -3.247065e-03 7.338678e-05 -2.026642e-05 3.247958e-03 > Transition dipole moment: 4 -> 28 3.687016e-04 -8.348862e-06 2.294506e-06 3.688033e-04 9.371462e-04 -2.122070e-05 5.832053e-06 9.374046e-04 > Transition dipole moment: 4 -> 29 -4.717852e-04 1.062648e-05 -2.938001e-06 4.719140e-04 -1.199159e-03 2.700983e-05 -7.467655e-06 1.199486e-03 > Transition dipole moment: 4 -> 30 -6.570739e-03 1.488055e-04 -4.105093e-05 6.572552e-03 -1.670116e-02 3.782260e-04 -1.043411e-04 1.670576e-02 > Transition dipole moment: 4 -> 31 2.090356e-05 9.833435e-07 2.557962e-07 2.092824e-05 5.313156e-05 2.499410e-06 6.501693e-07 5.319428e-05 > Transition dipole moment: 4 -> 32 7.705855e-04 -1.695306e-05 4.855142e-06 7.707872e-04 1.958633e-03 -4.309040e-05 1.234054e-05 1.959146e-03 > Transition dipole moment: 4 -> 33 -1.007302e-04 2.303799e-06 -5.975252e-07 1.007583e-04 -2.560307e-04 5.855675e-06 -1.518758e-06 2.561021e-04 > Transition dipole moment: 4 -> 34 4.629833e-04 -1.044110e-05 2.898748e-06 4.631101e-04 1.176787e-03 -2.653864e-05 7.367885e-06 1.177109e-03 > Transition dipole moment: 4 -> 35 1.665361e-03 -3.750861e-05 1.037210e-05 1.665816e-03 4.232926e-03 -9.533739e-05 2.636325e-05 4.234082e-03 > Transition dipole moment: 4 -> 36 3.963319e-04 -8.921459e-06 2.475270e-06 3.964401e-04 1.007376e-03 -2.267609e-05 6.291510e-06 1.007650e-03 > Transition dipole moment: 4 -> 37 -1.410491e-03 3.205683e-05 -8.840422e-06 1.410883e-03 -3.585112e-03 8.148036e-05 -2.247012e-05 3.586108e-03 > Transition dipole moment: 4 -> 38 1.170720e-03 -2.634123e-05 7.282369e-06 1.171039e-03 2.975673e-03 -6.695273e-05 1.850994e-05 2.976484e-03 > Transition dipole moment: 4 -> 39 -3.420238e-03 7.735199e-05 -2.136291e-05 3.421179e-03 -8.693379e-03 1.966092e-04 -5.429912e-05 8.695772e-03 > Transition dipole moment: 4 -> 40 6.218594e-04 -1.435077e-05 3.839436e-06 6.220368e-04 1.580609e-03 -3.647602e-05 9.758874e-06 1.581060e-03 > Transition dipole moment: 4 -> 41 -2.367184e-03 5.348328e-05 -1.478183e-05 2.367834e-03 -6.016782e-03 1.359410e-04 -3.757168e-05 6.018435e-03 > Transition dipole moment: 4 -> 42 -6.979510e-03 1.577133e-04 -4.357164e-05 6.981427e-03 -1.774015e-02 4.008673e-04 -1.107481e-04 1.774502e-02 > Transition dipole moment: 4 -> 43 2.961580e-04 -6.694592e-06 1.849489e-06 2.962394e-04 7.527587e-04 -1.701596e-05 4.700934e-06 7.529657e-04 > Transition dipole moment: 4 -> 44 4.581104e-05 -1.040956e-06 2.837445e-07 4.582374e-05 1.164401e-04 -2.645846e-06 7.212066e-07 1.164724e-04 > Transition dipole moment: 4 -> 45 -4.752019e-05 1.097352e-06 -3.014252e-07 4.753382e-05 -1.207843e-04 2.789192e-06 -7.661466e-07 1.208189e-04 > Transition dipole moment: 4 -> 46 -3.162521e-03 7.140493e-05 -1.973156e-05 3.163389e-03 -8.038328e-03 1.814933e-04 -5.015264e-05 8.040533e-03 > Transition dipole moment: 4 -> 47 1.176150e-03 -2.656010e-05 7.335012e-06 1.176473e-03 2.989476e-03 -6.750906e-05 1.864375e-05 2.990296e-03 > Transition dipole moment: 4 -> 48 -9.162908e-05 1.945316e-06 -5.882829e-07 9.165161e-05 -2.328979e-04 4.944502e-06 -1.495266e-06 2.329552e-04 > Transition dipole moment: 4 -> 49 -2.350635e-04 5.304070e-06 -1.465759e-06 2.351279e-04 -5.974720e-04 1.348160e-05 -3.725587e-06 5.976357e-04 > Transition dipole moment: 5 -> 6 -2.018345e-03 3.747546e-05 -1.056324e-05 2.018721e-03 -5.130123e-03 9.525313e-05 -2.684909e-05 5.131077e-03 > Transition dipole moment: 5 -> 7 7.879402e-03 -1.794532e-04 4.941893e-05 7.881601e-03 2.002745e-02 -4.561247e-04 1.256104e-04 2.003303e-02 > Transition dipole moment: 5 -> 8 2.657803e-04 -5.866353e-06 1.601356e-06 2.658498e-04 6.755462e-04 -1.491078e-05 4.070242e-06 6.757230e-04 > Transition dipole moment: 5 -> 9 2.567999e-04 -3.424529e-05 -8.589194e-06 2.592156e-04 6.527204e-04 -8.704285e-05 -2.183156e-05 6.588604e-04 > Transition dipole moment: 5 -> 10 -6.345122e-05 -2.857238e-07 -8.218584e-07 6.345719e-05 -1.612770e-04 -7.262377e-07 -2.088956e-06 1.612921e-04 > Transition dipole moment: 5 -> 11 -5.692356e-04 1.278782e-05 -3.565774e-06 5.693904e-04 -1.446853e-03 3.250340e-05 -9.063296e-06 1.447246e-03 > Transition dipole moment: 5 -> 12 -1.745938e-04 1.380650e-06 -7.153932e-07 1.746007e-04 -4.437733e-04 3.509263e-06 -1.818349e-06 4.437909e-04 > Transition dipole moment: 5 -> 13 -8.854460e-04 1.547659e-05 -5.308682e-06 8.855971e-04 -2.250580e-03 3.933757e-05 -1.349333e-05 2.250964e-03 > Transition dipole moment: 5 -> 14 -1.856117e-06 -2.357069e-06 4.863346e-08 3.000552e-06 -4.717780e-06 -5.991073e-06 1.236140e-07 7.626643e-06 > Transition dipole moment: 5 -> 15 -7.279794e-06 1.637446e-07 -3.875224e-08 7.281739e-06 -1.850340e-05 4.161973e-07 -9.849840e-08 1.850834e-05 > Transition dipole moment: 5 -> 16 3.913678e-06 -2.557067e-07 -3.166690e-08 3.922151e-06 9.947580e-06 -6.499418e-07 -8.048926e-08 9.969115e-06 > Transition dipole moment: 5 -> 17 -2.899253e-04 5.015626e-06 -1.885075e-06 2.899748e-04 -7.369167e-04 1.274845e-05 -4.791385e-06 7.370426e-04 > Transition dipole moment: 5 -> 18 -3.993318e-04 7.465204e-06 -2.592369e-06 3.994100e-04 -1.015001e-03 1.897466e-05 -6.589146e-06 1.015199e-03 > Transition dipole moment: 5 -> 19 3.550679e-06 -4.715425e-07 -1.174492e-07 3.583778e-06 9.024927e-06 -1.198542e-06 -2.985261e-07 9.109057e-06 > Transition dipole moment: 5 -> 20 2.126885e-06 -1.681013e-07 -2.989776e-08 2.133727e-06 5.406004e-06 -4.272708e-07 -7.599255e-08 5.423395e-06 > Transition dipole moment: 5 -> 21 9.426482e-06 -9.810750e-07 -1.788507e-07 9.479085e-06 2.395973e-05 -2.493644e-06 -4.545933e-07 2.409344e-05 > Transition dipole moment: 5 -> 22 1.738196e-04 -3.945009e-06 1.083414e-06 1.738677e-04 4.418053e-04 -1.002721e-05 2.753763e-06 4.419277e-04 > Transition dipole moment: 5 -> 23 -1.515025e-04 1.870280e-06 -6.731547e-07 1.515155e-04 -3.850810e-04 4.753779e-06 -1.710989e-06 3.851141e-04 > Transition dipole moment: 5 -> 24 5.435115e-05 -1.241617e-06 3.368802e-07 5.436638e-05 1.381469e-04 -3.155875e-06 8.562643e-07 1.381856e-04 > Transition dipole moment: 5 -> 25 -4.776732e-05 5.982686e-07 -2.102519e-07 4.777152e-05 -1.214124e-04 1.520647e-06 -5.344072e-07 1.214231e-04 > Transition dipole moment: 5 -> 26 -9.939475e-06 2.255077e-07 -6.700766e-08 9.942259e-06 -2.526363e-05 5.731835e-07 -1.703165e-07 2.527071e-05 > Transition dipole moment: 5 -> 27 -2.896445e-05 5.799000e-07 -1.894148e-07 2.897087e-05 -7.362030e-05 1.473959e-06 -4.814445e-07 7.363663e-05 > Transition dipole moment: 5 -> 28 7.247271e-06 -1.243024e-07 5.529772e-08 7.248548e-06 1.842073e-05 -3.159453e-07 1.405528e-07 1.842397e-05 > Transition dipole moment: 5 -> 29 -9.089228e-06 1.723914e-07 -6.904383e-08 9.091125e-06 -2.310252e-05 4.381753e-07 -1.754920e-07 2.310734e-05 > Transition dipole moment: 5 -> 30 -1.576080e-04 2.840654e-06 -1.084933e-06 1.576373e-04 -4.005996e-04 7.220223e-06 -2.757625e-06 4.006741e-04 > Transition dipole moment: 5 -> 31 7.143676e-06 -4.042455e-07 5.928329e-08 7.155351e-06 1.815742e-05 -1.027490e-06 1.506831e-07 1.818709e-05 > Transition dipole moment: 5 -> 32 2.042710e-05 -4.639852e-07 1.442572e-07 2.043288e-05 5.192053e-05 -1.179333e-06 3.666654e-07 5.193521e-05 > Transition dipole moment: 5 -> 33 -3.400099e-06 1.407522e-06 4.014643e-07 3.701752e-06 -8.642193e-06 3.577566e-06 1.020421e-06 9.408917e-06 > Transition dipole moment: 5 -> 34 9.740910e-06 2.520736e-07 2.071023e-07 9.746371e-06 2.475893e-05 6.407074e-07 5.264017e-07 2.477281e-05 > Transition dipole moment: 5 -> 35 3.266195e-05 -6.696890e-07 2.312430e-07 3.266963e-05 8.301842e-05 -1.702180e-06 5.877612e-07 8.303794e-05 > Transition dipole moment: 5 -> 36 8.911634e-06 -1.915180e-07 5.707082e-08 8.913875e-06 2.265112e-05 -4.867903e-07 1.450596e-07 2.265681e-05 > Transition dipole moment: 5 -> 37 -3.970234e-05 7.213817e-07 -2.494264e-07 3.970967e-05 -1.009133e-04 1.833570e-06 -6.339787e-07 1.009319e-04 > Transition dipole moment: 5 -> 38 2.127304e-05 -4.547112e-07 1.523747e-07 2.127844e-05 5.407067e-05 -1.155761e-06 3.872980e-07 5.408441e-05 > Transition dipole moment: 5 -> 39 -8.019981e-05 1.496380e-06 -5.479661e-07 8.021565e-05 -2.038476e-04 3.803419e-06 -1.392791e-06 2.038879e-04 > Transition dipole moment: 5 -> 40 8.881033e-06 5.338076e-08 1.199104e-07 8.882003e-06 2.257334e-05 1.356804e-07 3.047819e-07 2.257580e-05 > Transition dipole moment: 5 -> 41 -5.445116e-05 1.050887e-06 -3.675369e-07 5.446254e-05 -1.384011e-04 2.671090e-06 -9.341858e-07 1.384300e-04 > Transition dipole moment: 5 -> 42 -1.585885e-04 3.031551e-06 -1.082616e-06 1.586211e-04 -4.030918e-04 7.705435e-06 -2.751736e-06 4.031748e-04 > Transition dipole moment: 5 -> 43 6.802266e-06 -1.242929e-07 4.775211e-08 6.803569e-06 1.728964e-05 -3.159212e-07 1.213738e-07 1.729295e-05 > Transition dipole moment: 5 -> 44 6.919557e-07 -9.650640e-09 6.218072e-09 6.920510e-07 1.758776e-06 -2.452948e-08 1.580477e-08 1.759018e-06 > Transition dipole moment: 5 -> 45 -2.139447e-06 3.564022e-08 -1.189845e-08 2.139776e-06 -5.437932e-06 9.058842e-08 -3.024284e-08 5.438770e-06 > Transition dipole moment: 5 -> 46 -6.928932e-05 1.329043e-06 -4.822073e-07 6.930374e-05 -1.761159e-04 3.378092e-06 -1.225649e-06 1.761526e-04 > Transition dipole moment: 5 -> 47 2.527822e-05 -4.898829e-07 1.752468e-07 2.528357e-05 6.425083e-05 -1.245158e-06 4.454331e-07 6.426444e-05 > Transition dipole moment: 5 -> 48 -3.997054e-06 1.690203e-07 -3.412699e-09 4.000628e-06 -1.015950e-05 4.296067e-07 -8.674217e-09 1.016858e-05 > Transition dipole moment: 5 -> 49 -4.976382e-06 9.720304e-08 -3.478596e-08 4.977453e-06 -1.264870e-05 2.470655e-07 -8.841710e-08 1.265143e-05 > Transition dipole moment: 6 -> 7 4.625819e-03 -4.103602e-04 -2.575379e-05 4.644057e-03 1.175766e-02 -1.043032e-03 -6.545962e-05 1.180402e-02 > Transition dipole moment: 6 -> 8 -1.801024e-02 9.380025e-04 -4.364233e-05 1.803470e-02 -4.577748e-02 2.384165e-03 -1.109278e-04 4.583966e-02 > Transition dipole moment: 6 -> 9 3.710749e-02 -1.181351e-02 -3.608759e-03 3.910944e-02 9.431786e-02 -3.002695e-02 -9.172551e-03 9.940630e-02 > Transition dipole moment: 6 -> 10 1.761190e-03 -4.206561e-04 -1.710113e-04 1.818787e-03 4.476498e-03 -1.069201e-03 -4.346674e-04 4.622896e-03 > Transition dipole moment: 6 -> 11 4.436798e-04 7.983252e-05 -8.324727e-07 4.508056e-04 1.127722e-03 2.029141e-04 -2.115935e-06 1.145834e-03 > Transition dipole moment: 6 -> 12 3.389552e-04 -3.085839e-04 -4.668816e-05 4.607542e-04 8.615383e-04 -7.843422e-04 -1.186695e-04 1.171121e-03 > Transition dipole moment: 6 -> 13 1.703059e-03 9.943517e-04 -1.145076e-04 1.975413e-03 4.328744e-03 2.527390e-03 -2.910495e-04 5.020999e-03 > Transition dipole moment: 6 -> 14 8.027012e-04 -7.182272e-04 -1.144269e-04 1.083177e-03 2.040263e-03 -1.825552e-03 -2.908443e-04 2.753163e-03 > Transition dipole moment: 6 -> 15 1.904003e-04 1.588639e-05 3.034533e-06 1.910860e-04 4.839493e-04 4.037918e-05 7.713015e-06 4.856922e-04 > Transition dipole moment: 6 -> 16 -9.303379e-04 -2.013553e-05 -2.479616e-05 9.308860e-04 -2.364683e-03 -5.117941e-05 -6.302557e-05 2.366077e-03 > Transition dipole moment: 6 -> 17 5.418757e-04 5.334278e-04 -6.645589e-05 7.632764e-04 1.377311e-03 1.355838e-03 -1.689141e-04 1.940055e-03 > Transition dipole moment: 6 -> 18 7.381755e-04 5.808854e-04 -7.098983e-05 9.420034e-04 1.876255e-03 1.476464e-03 -1.804382e-04 2.394334e-03 > Transition dipole moment: 6 -> 19 -1.171798e-03 -2.389749e-04 -7.657242e-05 1.198367e-03 -2.978414e-03 -6.074138e-04 -1.946277e-04 3.045945e-03 > Transition dipole moment: 6 -> 20 -3.784652e-04 -7.490711e-05 -2.382219e-05 3.865417e-04 -9.619627e-04 -1.903949e-04 -6.054998e-05 9.824911e-04 > Transition dipole moment: 6 -> 21 -4.669133e-03 2.564663e-05 -9.803553e-05 4.670232e-03 -1.186775e-02 6.518725e-05 -2.491815e-04 1.187055e-02 > Transition dipole moment: 6 -> 22 -1.581122e-04 5.889888e-06 -2.126255e-06 1.582362e-04 -4.018812e-04 1.497061e-05 -5.404403e-06 4.021963e-04 > Transition dipole moment: 6 -> 23 5.318791e-04 -1.412162e-05 -4.764567e-07 5.320668e-04 1.351902e-03 -3.589358e-05 -1.211032e-06 1.352379e-03 > Transition dipole moment: 6 -> 24 -8.530277e-05 2.011670e-06 -1.530014e-06 8.534020e-05 -2.168181e-04 5.113155e-06 -3.888908e-06 2.169132e-04 > Transition dipole moment: 6 -> 25 2.312904e-04 -2.531486e-06 8.726296e-07 2.313059e-04 5.878817e-04 -6.434397e-06 2.218004e-06 5.879211e-04 > Transition dipole moment: 6 -> 26 1.338647e-04 2.047012e-05 -2.421543e-07 1.354210e-04 3.402503e-04 5.202988e-05 -6.154949e-07 3.442059e-04 > Transition dipole moment: 6 -> 27 8.061482e-05 3.998998e-05 -3.529476e-06 9.005779e-05 2.049025e-04 1.016444e-04 -8.971035e-06 2.289041e-04 > Transition dipole moment: 6 -> 28 2.321256e-04 -2.086469e-05 3.884866e-06 2.330939e-04 5.900047e-04 -5.303278e-05 9.874346e-06 5.924656e-04 > Transition dipole moment: 6 -> 29 1.309781e-05 2.410335e-05 -3.580025e-06 2.766479e-05 3.329131e-05 6.126462e-05 -9.099517e-06 7.031690e-05 > Transition dipole moment: 6 -> 30 -8.442079e-05 3.498446e-04 -4.420060e-05 3.625904e-04 -2.145763e-04 8.892164e-04 -1.123467e-04 9.216131e-04 > Transition dipole moment: 6 -> 31 -9.741212e-03 6.377350e-04 -6.844187e-06 9.762067e-03 -2.475970e-02 1.620961e-03 -1.739619e-05 2.481270e-02 > Transition dipole moment: 6 -> 32 -3.269976e-03 1.752897e-04 2.696734e-06 3.274672e-03 -8.311452e-03 4.455421e-04 6.854416e-06 8.323388e-03 > Transition dipole moment: 6 -> 33 -1.382486e-03 6.012205e-04 1.718777e-04 1.517325e-03 -3.513929e-03 1.528150e-03 4.368696e-04 3.856656e-03 > Transition dipole moment: 6 -> 34 -5.058652e-04 1.607161e-04 5.853021e-05 5.339991e-04 -1.285781e-03 4.084997e-04 1.487690e-04 1.357291e-03 > Transition dipole moment: 6 -> 35 -1.096285e-04 -2.099432e-04 3.060973e-06 2.368627e-04 -2.786479e-04 -5.336226e-04 7.780218e-06 6.020451e-04 > Transition dipole moment: 6 -> 36 -2.102135e-04 -1.817668e-05 -1.850614e-07 2.109979e-04 -5.343094e-04 -4.620052e-05 -4.703793e-07 5.363033e-04 > Transition dipole moment: 6 -> 37 3.339954e-05 1.525320e-05 -7.736006e-06 3.752380e-05 8.489318e-05 3.876977e-05 -1.966297e-05 9.537599e-05 > Transition dipole moment: 6 -> 38 -1.062269e-04 -2.498553e-05 3.939247e-06 1.091968e-04 -2.700018e-04 -6.350689e-05 1.001257e-05 2.775506e-04 > Transition dipole moment: 6 -> 39 2.910859e-04 1.322066e-04 -1.995148e-05 3.203242e-04 7.398666e-04 3.360356e-04 -5.071161e-05 8.141832e-04 > Transition dipole moment: 6 -> 40 2.435784e-03 -1.126164e-04 2.793220e-05 2.438546e-03 6.191148e-03 -2.862423e-04 7.099658e-05 6.198168e-03 > Transition dipole moment: 6 -> 41 3.411309e-04 8.536692e-05 -1.081657e-05 3.518165e-04 8.670685e-04 2.169811e-04 -2.749298e-05 8.942284e-04 > Transition dipole moment: 6 -> 42 6.069822e-04 2.647070e-04 -3.595881e-05 6.631668e-04 1.542795e-03 6.728181e-04 -9.139819e-05 1.685602e-03 > Transition dipole moment: 6 -> 43 -4.748943e-06 -1.405321e-05 2.190400e-06 1.499477e-05 -1.207061e-05 -3.571971e-05 5.567442e-06 3.811291e-05 > Transition dipole moment: 6 -> 44 8.258504e-05 -2.380987e-06 8.013815e-07 8.262324e-05 2.099103e-04 -6.051867e-06 2.036909e-06 2.100074e-04 > Transition dipole moment: 6 -> 45 1.988784e-05 1.501777e-06 -1.034628e-07 1.994473e-05 5.054985e-05 3.817137e-06 -2.629762e-07 5.069445e-05 > Transition dipole moment: 6 -> 46 2.503569e-04 1.232602e-04 -1.749985e-05 2.796031e-04 6.363438e-04 3.132962e-04 -4.448018e-05 7.106802e-04 > Transition dipole moment: 6 -> 47 1.424139e-05 -5.006887e-05 6.070490e-06 5.240764e-05 3.619802e-05 -1.272624e-04 1.542965e-05 1.332070e-04 > Transition dipole moment: 6 -> 48 1.010348e-03 -3.141208e-05 9.696153e-06 1.010882e-03 2.568048e-03 -7.984156e-05 2.464517e-05 2.569407e-03 > Transition dipole moment: 6 -> 49 1.279477e-05 8.946768e-06 -1.218757e-06 1.566002e-05 3.252106e-05 2.274042e-05 -3.097771e-06 3.980380e-05 > Transition dipole moment: 7 -> 8 3.115386e-03 -5.506919e-05 2.225321e-05 3.115952e-03 7.918524e-03 -1.399720e-04 5.656204e-05 7.919963e-03 > Transition dipole moment: 7 -> 9 7.617004e-04 -1.904116e-04 -2.136647e-04 8.136932e-04 1.936050e-03 -4.839782e-04 -5.430817e-04 2.068202e-03 > Transition dipole moment: 7 -> 10 -2.774965e-04 -6.609102e-04 -3.079188e-05 7.174641e-04 -7.053260e-04 -1.679866e-03 -7.826516e-05 1.823612e-03 > Transition dipole moment: 7 -> 11 -9.936145e-03 -2.367393e-04 -7.479542e-05 9.939246e-03 -2.525517e-02 -6.017315e-04 -1.901110e-04 2.526305e-02 > Transition dipole moment: 7 -> 12 7.367177e-04 4.744873e-05 -2.801184e-05 7.387754e-04 1.872550e-03 1.206027e-04 -7.119900e-05 1.877780e-03 > Transition dipole moment: 7 -> 13 -5.829847e-03 -6.503071e-03 -2.362645e-04 8.736869e-03 -1.481800e-02 -1.652916e-02 -6.005247e-04 2.220691e-02 > Transition dipole moment: 7 -> 14 1.907076e-03 1.090761e-03 1.098431e-05 2.197002e-03 4.847304e-03 2.772438e-03 2.791934e-05 5.584223e-03 > Transition dipole moment: 7 -> 15 -4.696498e-05 -7.305739e-05 -2.250793e-06 8.688014e-05 -1.193731e-04 -1.856934e-04 -5.720946e-06 2.208273e-04 > Transition dipole moment: 7 -> 16 -9.581160e-06 -4.872321e-06 -1.264263e-06 1.082296e-05 -2.435288e-05 -1.238421e-05 -3.213436e-06 2.750923e-05 > Transition dipole moment: 7 -> 17 -1.559220e-03 -3.420647e-03 -1.096873e-04 3.760854e-03 -3.963142e-03 -8.694419e-03 -2.787974e-04 9.559139e-03 > Transition dipole moment: 7 -> 18 -3.380382e-03 -3.712075e-03 -1.305962e-04 5.022304e-03 -8.592076e-03 -9.435156e-03 -3.319425e-04 1.276543e-02 > Transition dipole moment: 7 -> 19 -2.521785e-05 -2.386470e-06 -3.697165e-06 2.559891e-05 -6.409739e-05 -6.065802e-06 -9.397257e-06 6.506594e-05 > Transition dipole moment: 7 -> 20 5.999457e-06 3.657892e-06 -9.278834e-07 7.087639e-06 1.524910e-05 9.297436e-06 -2.358445e-06 1.801498e-05 > Transition dipole moment: 7 -> 21 -1.919511e-04 -2.019521e-05 -6.027437e-06 1.931046e-04 -4.878910e-04 -5.133111e-05 -1.532022e-05 4.908230e-04 > Transition dipole moment: 7 -> 22 3.164907e-03 -9.852534e-05 1.890748e-05 3.166497e-03 8.044393e-03 -2.504265e-04 4.805804e-05 8.048434e-03 > Transition dipole moment: 7 -> 23 8.301219e-05 1.319429e-05 6.388204e-07 8.405665e-05 2.109960e-04 3.353654e-05 1.623720e-06 2.136507e-04 > Transition dipole moment: 7 -> 24 9.900126e-04 -3.238104e-05 5.836653e-06 9.905592e-04 2.516361e-03 -8.230442e-05 1.483530e-05 2.517751e-03 > Transition dipole moment: 7 -> 25 3.790032e-05 -1.058862e-05 -8.810462e-08 3.935176e-05 9.633303e-05 -2.691360e-05 -2.239397e-07 1.000222e-04 > Transition dipole moment: 7 -> 26 -1.019969e-04 -1.361753e-04 -4.536768e-06 1.701989e-04 -2.592503e-04 -3.461231e-04 -1.153132e-05 4.326025e-04 > Transition dipole moment: 7 -> 27 -3.117650e-04 -2.386442e-04 -9.002103e-06 3.927206e-04 -7.924277e-04 -6.065732e-04 -2.288107e-05 9.981965e-04 > Transition dipole moment: 7 -> 28 9.448449e-05 7.369234e-05 2.855837e-06 1.198584e-04 2.401557e-04 1.873073e-04 7.258815e-06 3.046497e-04 > Transition dipole moment: 7 -> 29 -6.916655e-05 -1.618311e-04 -5.176692e-06 1.760685e-04 -1.758039e-04 -4.113336e-04 -1.315784e-05 4.475215e-04 > Transition dipole moment: 7 -> 30 -1.062594e-03 -2.128468e-03 -6.894361e-05 2.379965e-03 -2.700845e-03 -5.410026e-03 -1.752372e-04 6.049269e-03 > Transition dipole moment: 7 -> 31 -3.302255e-04 3.538130e-05 5.779220e-07 3.321160e-04 -8.393497e-04 8.993031e-05 1.468932e-06 8.441550e-04 > Transition dipole moment: 7 -> 32 1.668448e-05 2.520289e-04 8.028953e-06 2.527081e-04 4.240773e-05 6.405937e-04 2.040757e-05 6.423202e-04 > Transition dipole moment: 7 -> 33 -1.288380e-04 3.592964e-05 9.949113e-06 1.341236e-04 -3.274736e-04 9.132405e-05 2.528813e-05 3.409084e-04 > Transition dipole moment: 7 -> 34 4.684811e-06 2.225317e-04 9.570039e-06 2.227867e-04 1.190761e-05 5.656193e-04 2.432462e-05 5.662674e-04 > Transition dipole moment: 7 -> 35 -4.605659e-05 1.038630e-03 2.872090e-05 1.040047e-03 -1.170642e-04 2.639935e-03 7.300127e-05 2.643537e-03 > Transition dipole moment: 7 -> 36 4.656232e-05 1.433951e-04 4.258055e-06 1.508255e-04 1.183496e-04 3.644741e-04 1.082290e-05 3.833603e-04 > Transition dipole moment: 7 -> 37 -3.921601e-04 -1.659466e-04 -6.643309e-06 4.258778e-04 -9.967717e-04 -4.217942e-04 -1.688561e-05 1.082474e-03 > Transition dipole moment: 7 -> 38 3.221339e-04 1.924894e-04 9.361236e-06 3.753798e-04 8.187828e-04 4.892593e-04 2.379389e-05 9.541206e-04 > Transition dipole moment: 7 -> 39 -6.459746e-04 -9.394368e-04 -3.174419e-05 1.140540e-03 -1.641904e-03 -2.387811e-03 -8.068569e-05 2.898965e-03 > Transition dipole moment: 7 -> 40 2.092805e-04 1.442380e-04 6.379995e-06 2.542511e-04 5.319380e-04 3.666166e-04 1.621633e-05 6.462420e-04 > Transition dipole moment: 7 -> 41 -4.582120e-04 -6.247605e-04 -2.120385e-05 7.750700e-04 -1.164659e-03 -1.587983e-03 -5.389482e-05 1.970032e-03 > Transition dipole moment: 7 -> 42 -1.367228e-03 -1.835450e-03 -6.260050e-05 2.289565e-03 -3.475148e-03 -4.665251e-03 -1.591146e-04 5.819496e-03 > Transition dipole moment: 7 -> 43 4.710855e-05 9.656662e-05 3.130058e-06 1.074901e-04 1.197380e-04 2.454479e-04 7.955816e-06 2.732127e-04 > Transition dipole moment: 7 -> 44 2.156589e-05 -4.110154e-06 5.718187e-08 2.195414e-05 5.481503e-05 -1.044697e-05 1.453418e-07 5.580186e-05 > Transition dipole moment: 7 -> 45 -8.779034e-06 -1.323541e-05 -4.403391e-07 1.588840e-05 -2.231408e-05 -3.364105e-05 -1.119231e-06 4.038430e-05 > Transition dipole moment: 7 -> 46 -6.028545e-04 -8.579036e-04 -2.903580e-05 1.048940e-03 -1.532304e-03 -2.180574e-03 -7.380165e-05 2.666140e-03 > Transition dipole moment: 7 -> 47 2.399444e-04 2.990339e-04 1.029798e-05 3.835370e-04 6.098780e-04 7.600686e-04 2.617487e-05 9.748541e-04 > Transition dipole moment: 7 -> 48 1.819840e-05 -3.328241e-05 -5.193800e-07 3.793640e-05 4.625572e-05 -8.459547e-05 -1.320133e-06 9.642473e-05 > Transition dipole moment: 7 -> 49 -4.750940e-05 -5.987129e-05 -2.072885e-06 7.645922e-05 -1.207569e-04 -1.521777e-04 -5.268750e-06 1.943400e-04 > Transition dipole moment: 8 -> 9 -3.120958e-04 6.067060e-04 1.959130e-04 7.098435e-04 -7.932685e-04 1.542093e-03 4.979613e-04 1.804243e-03 > Transition dipole moment: 8 -> 10 -3.323177e-02 3.862117e-04 -4.031245e-05 3.323404e-02 -8.446676e-02 9.816524e-04 -1.024641e-04 8.447253e-02 > Transition dipole moment: 8 -> 11 -4.553908e-04 -9.880701e-07 -1.976833e-06 4.553962e-04 -1.157488e-03 -2.511424e-06 -5.024610e-06 1.157502e-03 > Transition dipole moment: 8 -> 12 9.399276e-04 3.336280e-04 4.359984e-05 9.983349e-04 2.389058e-03 8.479979e-04 1.108198e-04 2.537515e-03 > Transition dipole moment: 8 -> 13 3.089000e-03 -3.962097e-05 1.902270e-05 3.089312e-03 7.851456e-03 -1.007065e-04 4.835088e-05 7.852250e-03 > Transition dipole moment: 8 -> 14 -1.228194e-03 3.239137e-04 3.704064e-05 1.270729e-03 -3.121757e-03 8.233068e-04 9.414793e-05 3.229871e-03 > Transition dipole moment: 8 -> 15 4.209658e-04 -5.971140e-06 4.659886e-07 4.210084e-04 1.069989e-03 -1.517713e-05 1.184425e-06 1.070097e-03 > Transition dipole moment: 8 -> 16 1.506276e-04 -5.514871e-07 1.422717e-06 1.506353e-04 3.828571e-04 -1.401741e-06 3.616186e-06 3.828768e-04 > Transition dipole moment: 8 -> 17 -1.872035e-04 -4.744029e-05 2.206511e-06 1.931336e-04 -4.758239e-04 -1.205812e-04 5.608393e-06 4.908968e-04 > Transition dipole moment: 8 -> 18 -1.450077e-04 -5.191703e-05 2.256010e-06 1.540380e-04 -3.685729e-04 -1.319600e-04 5.734206e-06 3.915256e-04 > Transition dipole moment: 8 -> 19 1.306120e-03 -1.774235e-06 5.781500e-06 1.306134e-03 3.319828e-03 -4.509655e-06 1.469511e-05 3.319863e-03 > Transition dipole moment: 8 -> 20 -3.634502e-03 4.389565e-05 -4.265517e-06 3.634769e-03 -9.237983e-03 1.115716e-04 -1.084186e-05 9.238663e-03 > Transition dipole moment: 8 -> 21 2.467821e-04 -3.414456e-06 5.056605e-06 2.468575e-04 6.272576e-04 -8.678682e-06 1.285261e-05 6.274492e-04 > Transition dipole moment: 8 -> 22 8.352679e-05 -2.187535e-06 5.608070e-07 8.355731e-05 2.123040e-04 -5.560161e-06 1.425429e-06 2.123816e-04 > Transition dipole moment: 8 -> 23 -9.895769e-06 -7.670844e-09 2.356512e-08 9.895800e-06 -2.515254e-05 -1.949735e-08 5.989657e-08 2.515262e-05 > Transition dipole moment: 8 -> 24 1.643822e-05 -6.290647e-07 1.980017e-07 1.645145e-05 4.178180e-05 -1.598923e-06 5.032702e-07 4.181541e-05 > Transition dipole moment: 8 -> 25 -3.306025e-05 1.161930e-07 -8.844027e-08 3.306057e-05 -8.403079e-05 2.953333e-07 -2.247928e-07 8.403161e-05 > Transition dipole moment: 8 -> 26 -1.720613e-04 -1.225558e-08 -2.758427e-07 1.720615e-04 -4.373362e-04 -3.115059e-08 -7.011222e-07 4.373367e-04 > Transition dipole moment: 8 -> 27 5.160496e-05 -4.122735e-06 1.773953e-07 5.176968e-05 1.311667e-04 -1.047895e-05 4.508940e-07 1.315854e-04 > Transition dipole moment: 8 -> 28 -1.927551e-05 1.667764e-06 -1.865112e-07 1.934843e-05 -4.899347e-05 4.239034e-06 -4.740642e-07 4.917880e-05 > Transition dipole moment: 8 -> 29 1.804672e-05 -2.439750e-06 1.707421e-07 1.821169e-05 4.587020e-05 -6.201228e-06 4.339833e-07 4.628951e-05 > Transition dipole moment: 8 -> 30 2.107063e-04 -3.357748e-05 2.002821e-06 2.133743e-04 5.355620e-04 -8.534546e-05 5.090664e-06 5.423434e-04 > Transition dipole moment: 8 -> 31 1.738102e-04 -3.072191e-05 -8.700581e-08 1.765045e-04 4.417816e-04 -7.808732e-05 -2.211468e-07 4.486298e-04 > Transition dipole moment: 8 -> 32 1.166536e-03 -1.900476e-05 1.442165e-06 1.166691e-03 2.965038e-03 -4.830530e-05 3.665619e-06 2.965434e-03 > Transition dipole moment: 8 -> 33 -2.966423e-04 -2.823934e-05 -9.784771e-06 2.981441e-04 -7.539898e-04 -7.177726e-05 -2.487041e-05 7.578068e-04 > Transition dipole moment: 8 -> 34 1.050435e-03 -1.854735e-05 -1.534340e-06 1.050600e-03 2.669940e-03 -4.714267e-05 -3.899905e-06 2.670359e-03 > Transition dipole moment: 8 -> 35 -2.324190e-04 2.047466e-05 -2.022504e-07 2.333192e-04 -5.907503e-04 5.204141e-05 -5.140693e-07 5.930384e-04 > Transition dipole moment: 8 -> 36 -1.003742e-04 3.945052e-06 -2.706101e-09 1.004517e-04 -2.551259e-04 1.002732e-05 -6.878225e-09 2.553229e-04 > Transition dipole moment: 8 -> 37 1.567418e-04 -1.482179e-05 -8.062309e-07 1.574431e-04 3.983981e-04 -3.767325e-05 -2.049235e-06 4.001806e-04 > Transition dipole moment: 8 -> 38 -1.254673e-04 -1.195091e-05 -2.237357e-06 1.260550e-04 -3.189061e-04 -3.037619e-05 -5.686795e-06 3.204000e-04 > Transition dipole moment: 8 -> 39 3.991696e-05 -1.321411e-05 8.290564e-07 4.205548e-05 1.014588e-04 -3.358691e-05 2.107252e-06 1.068944e-04 > Transition dipole moment: 8 -> 40 -1.446645e-04 7.560855e-06 -1.430963e-06 1.448690e-04 -3.677005e-04 1.921778e-05 -3.637145e-06 3.682203e-04 > Transition dipole moment: 8 -> 41 5.506379e-05 -9.053605e-06 4.678971e-07 5.580509e-05 1.399582e-04 -2.301197e-05 1.189276e-06 1.418424e-04 > Transition dipole moment: 8 -> 42 7.050435e-05 -2.586726e-05 1.462551e-06 7.511403e-05 1.792042e-04 -6.574802e-05 3.717434e-06 1.909209e-04 > Transition dipole moment: 8 -> 43 4.106997e-05 8.662850e-07 -2.577313e-08 4.107912e-05 1.043895e-04 2.201877e-06 -6.550878e-08 1.044127e-04 > Transition dipole moment: 8 -> 44 -4.013377e-06 1.145472e-07 -4.000596e-08 4.015210e-06 -1.020099e-05 2.911501e-07 -1.016850e-07 1.020565e-05 > Transition dipole moment: 8 -> 45 -1.717388e-06 -1.494246e-07 2.602069e-10 1.723876e-06 -4.365166e-06 -3.797995e-07 6.613801e-10 4.381657e-06 > Transition dipole moment: 8 -> 46 4.488277e-05 -1.221080e-05 7.364325e-07 4.651998e-05 1.140806e-04 -3.103676e-05 1.871825e-06 1.182420e-04 > Transition dipole moment: 8 -> 47 -4.236866e-05 4.893139e-06 -2.821574e-07 4.265121e-05 -1.076904e-04 1.243712e-05 -7.171728e-07 1.084086e-04 > Transition dipole moment: 8 -> 48 -5.148970e-05 1.674391e-06 -5.118918e-07 5.151946e-05 -1.308738e-04 4.255878e-06 -1.301099e-06 1.309494e-04 > Transition dipole moment: 8 -> 49 -4.987002e-06 -6.706686e-07 5.113140e-08 5.032157e-06 -1.267570e-05 -1.704670e-06 1.299631e-07 1.279047e-05 > Transition dipole moment: 9 -> 10 1.588192e-02 -4.259804e-03 -1.548552e-03 1.651603e-02 4.036782e-02 -1.082734e-02 -3.936027e-03 4.197957e-02 > Transition dipole moment: 9 -> 11 8.455837e-05 8.169578e-04 -2.812792e-05 8.218037e-04 2.149260e-04 2.076500e-03 -7.149406e-05 2.088817e-03 > Transition dipole moment: 9 -> 12 -4.422017e-03 -8.928896e-03 -1.188007e-03 1.003448e-02 -1.123965e-02 -2.269499e-02 -3.019612e-03 2.550511e-02 > Transition dipole moment: 9 -> 13 3.546684e-03 7.347666e-03 -1.245417e-03 8.253376e-03 9.014772e-03 1.867591e-02 -3.165535e-03 2.097799e-02 > Transition dipole moment: 9 -> 14 4.992129e-03 -1.182115e-02 -1.649762e-03 1.293764e-02 1.268873e-02 -3.004636e-02 -4.193279e-03 3.288421e-02 > Transition dipole moment: 9 -> 15 -1.732633e-04 2.021879e-04 1.700257e-05 2.668131e-04 -4.403916e-04 5.139105e-04 4.321624e-05 6.781714e-04 > Transition dipole moment: 9 -> 16 1.760985e-03 -5.973163e-04 -1.742163e-04 1.867674e-03 4.475978e-03 -1.518227e-03 -4.428139e-04 4.747155e-03 > Transition dipole moment: 9 -> 17 3.710615e-03 4.671856e-03 -5.887322e-04 5.995123e-03 9.431444e-03 1.187467e-02 -1.496408e-03 1.523809e-02 > Transition dipole moment: 9 -> 18 3.964103e-03 5.153848e-03 -6.354386e-04 6.532996e-03 1.007575e-02 1.309978e-02 -1.615124e-03 1.660522e-02 > Transition dipole moment: 9 -> 19 3.367612e-03 -1.709585e-03 -5.144278e-04 3.811578e-03 8.559618e-03 -4.345332e-03 -1.307545e-03 9.688068e-03 > Transition dipole moment: 9 -> 20 9.414777e-04 -5.368161e-04 -1.593550e-04 1.095420e-03 2.392998e-03 -1.364451e-03 -4.050401e-04 2.784281e-03 > Transition dipole moment: 9 -> 21 8.256222e-03 -2.467155e-03 -7.062988e-04 8.645862e-03 2.098523e-02 -6.270884e-03 -1.795233e-03 2.197559e-02 > Transition dipole moment: 9 -> 22 4.129502e-05 2.244167e-05 -9.265046e-06 4.790353e-05 1.049615e-04 5.704104e-05 -2.354940e-05 1.217587e-04 > Transition dipole moment: 9 -> 23 1.764925e-04 -9.914556e-05 -2.347722e-05 2.037907e-04 4.485993e-04 -2.520029e-04 -5.967315e-05 5.179843e-04 > Transition dipole moment: 9 -> 24 9.411164e-05 -1.168104e-05 -9.141224e-06 9.527334e-05 2.392080e-04 -2.969025e-05 -2.323468e-05 2.421607e-04 > Transition dipole moment: 9 -> 25 -3.955333e-05 2.201855e-05 -4.285070e-07 4.527102e-05 -1.005345e-04 5.596558e-05 -1.089156e-06 1.150675e-04 > Transition dipole moment: 9 -> 26 -5.829579e-05 2.489220e-04 -6.080993e-06 2.557295e-04 -1.481731e-04 6.326968e-04 -1.545634e-05 6.499996e-04 > Transition dipole moment: 9 -> 27 2.250316e-04 3.550599e-04 -3.474862e-05 4.217988e-04 5.719733e-04 9.024725e-04 -8.832221e-05 1.072106e-03 > Transition dipole moment: 9 -> 28 -2.882321e-04 -4.800789e-05 2.770540e-05 2.935134e-04 -7.326132e-04 -1.220239e-04 7.042011e-05 7.460368e-04 > Transition dipole moment: 9 -> 29 2.136466e-04 2.085560e-04 -3.113393e-05 3.001829e-04 5.430357e-04 5.300965e-04 -7.913458e-05 7.629891e-04 > Transition dipole moment: 9 -> 30 2.599035e-03 2.845971e-03 -3.819063e-04 3.873033e-03 6.606091e-03 7.233737e-03 -9.707093e-04 9.844270e-03 > Transition dipole moment: 9 -> 31 4.093956e-04 4.033642e-04 1.582780e-04 5.961202e-04 1.040580e-03 1.025250e-03 4.023025e-04 1.515187e-03 > Transition dipole moment: 9 -> 32 -1.298495e-04 -1.852132e-04 9.654643e-05 2.459391e-04 -3.300446e-04 -4.707650e-04 2.453966e-04 6.251149e-04 > Transition dipole moment: 9 -> 33 -1.487813e-02 5.104369e-03 1.466261e-03 1.579757e-02 -3.781644e-02 1.297402e-02 3.726864e-03 4.015343e-02 > Transition dipole moment: 9 -> 34 -4.917943e-03 1.330306e-03 5.011184e-04 5.119277e-03 -1.250017e-02 3.381302e-03 1.273716e-03 1.301191e-02 > Transition dipole moment: 9 -> 35 3.462294e-04 -1.916805e-03 3.219662e-05 1.948089e-03 8.800275e-04 -4.872033e-03 8.183565e-05 4.951550e-03 > Transition dipole moment: 9 -> 36 7.877722e-05 -2.914926e-04 1.525554e-06 3.019538e-04 2.002318e-04 -7.409004e-04 3.877571e-06 7.674902e-04 > Transition dipole moment: 9 -> 37 6.760266e-04 3.856287e-04 -3.429652e-05 7.790364e-04 1.718289e-03 9.801705e-04 -8.717307e-05 1.980113e-03 > Transition dipole moment: 9 -> 38 -1.300686e-04 1.372052e-04 8.348163e-05 2.066695e-04 -3.306015e-04 3.487408e-04 2.121892e-04 5.253016e-04 > Transition dipole moment: 9 -> 39 1.210059e-03 1.225875e-03 -1.801919e-04 1.731901e-03 3.075663e-03 3.115863e-03 -4.580021e-04 4.402053e-03 > Transition dipole moment: 9 -> 40 -2.198844e-03 3.504048e-04 1.765682e-04 2.233579e-03 -5.588906e-03 8.906402e-04 4.487918e-04 5.677194e-03 > Transition dipole moment: 9 -> 41 6.016490e-04 8.785344e-04 -1.027234e-04 1.069746e-03 1.529239e-03 2.233012e-03 -2.610969e-04 2.719023e-03 > Transition dipole moment: 9 -> 42 2.102050e-03 2.480944e-03 -3.282487e-04 3.268248e-03 5.342881e-03 6.305931e-03 -8.343251e-04 8.307060e-03 > Transition dipole moment: 9 -> 43 -1.101936e-04 -1.259637e-04 1.840333e-05 1.683692e-04 -2.800844e-04 -3.201679e-04 4.677662e-05 4.279518e-04 > Transition dipole moment: 9 -> 44 -6.825984e-05 2.449499e-05 4.761265e-06 7.267792e-05 -1.734993e-04 6.226006e-05 1.210193e-05 1.847289e-04 > Transition dipole moment: 9 -> 45 3.202925e-06 2.110344e-05 -1.485054e-06 2.139671e-05 8.141025e-06 5.363961e-05 -3.774633e-06 5.438503e-05 > Transition dipole moment: 9 -> 46 1.040518e-03 1.141268e-03 -1.581912e-04 1.552480e-03 2.644734e-03 2.900815e-03 -4.020819e-04 3.946012e-03 > Transition dipole moment: 9 -> 47 -3.577659e-04 -4.074113e-04 5.257793e-05 5.447429e-04 -9.093505e-04 -1.035536e-03 1.336398e-04 1.384599e-03 > Transition dipole moment: 9 -> 48 -7.997672e-04 2.715725e-04 5.675101e-05 8.465223e-04 -2.032806e-03 6.902686e-04 1.442467e-04 2.151645e-03 > Transition dipole moment: 9 -> 49 7.166285e-05 7.753649e-05 -1.124111e-05 1.061783e-04 1.821488e-04 1.970781e-04 -2.857206e-05 2.698784e-04 > Transition dipole moment: 10 -> 11 5.589741e-04 -1.253893e-03 -3.160539e-05 1.373208e-03 1.420771e-03 -3.187080e-03 -8.033291e-05 3.490347e-03 > Transition dipole moment: 10 -> 12 4.594734e-04 3.059517e-03 2.538561e-04 3.104223e-03 1.167865e-03 7.776518e-03 6.452379e-04 7.890150e-03 > Transition dipole moment: 10 -> 13 1.001665e-02 -1.713656e-02 -4.112976e-04 1.985357e-02 2.545979e-02 -4.355680e-02 -1.045415e-03 5.046274e-02 > Transition dipole moment: 10 -> 14 9.834391e-05 5.302577e-03 2.452083e-04 5.309155e-03 2.499653e-04 1.347781e-02 6.232574e-04 1.349453e-02 > Transition dipole moment: 10 -> 15 -9.436989e-05 -1.943042e-04 -4.276523e-06 2.160512e-04 -2.398644e-04 -4.938722e-04 -1.086984e-05 5.491474e-04 > Transition dipole moment: 10 -> 16 4.089311e-05 -3.873949e-05 -9.049228e-06 5.705158e-05 1.039399e-04 -9.846597e-05 -2.300085e-05 1.450107e-04 > Transition dipole moment: 10 -> 17 6.090816e-03 -9.348285e-03 -2.528219e-04 1.116030e-02 1.548131e-02 -2.376098e-02 -6.426093e-04 2.836667e-02 > Transition dipole moment: 10 -> 18 6.537645e-03 -1.024388e-02 -2.764055e-04 1.215542e-02 1.661704e-02 -2.603735e-02 -7.025527e-04 3.089600e-02 > Transition dipole moment: 10 -> 19 -4.355553e-04 -5.851115e-05 -2.605336e-05 4.402394e-04 -1.107071e-03 -1.487205e-04 -6.622106e-05 1.118977e-03 > Transition dipole moment: 10 -> 20 1.757421e-03 -2.627475e-05 -4.906463e-06 1.757624e-03 4.466919e-03 -6.678376e-05 -1.247099e-05 4.467436e-03 > Transition dipole moment: 10 -> 21 4.169908e-04 -1.775186e-04 -3.666167e-05 4.546848e-04 1.059885e-03 -4.512075e-04 -9.318470e-05 1.155694e-03 > Transition dipole moment: 10 -> 22 1.926817e-05 -7.383403e-05 -2.349206e-06 7.634295e-05 4.897482e-05 -1.876674e-04 -5.971087e-06 1.940445e-04 > Transition dipole moment: 10 -> 23 -4.653693e-05 2.921430e-05 -6.355135e-07 5.495057e-05 -1.182851e-04 7.425536e-05 -1.615315e-06 1.396704e-04 > Transition dipole moment: 10 -> 24 5.753745e-05 -2.911078e-05 -1.157840e-06 6.449291e-05 1.462456e-04 -7.399224e-05 -2.942936e-06 1.639247e-04 > Transition dipole moment: 10 -> 25 1.567315e-04 -2.887853e-05 -9.754426e-07 1.593728e-04 3.983718e-04 -7.340192e-05 -2.479328e-06 4.050853e-04 > Transition dipole moment: 10 -> 26 2.915679e-04 -3.721433e-04 -9.089335e-06 4.728478e-04 7.410918e-04 -9.458941e-04 -2.310279e-05 1.201860e-03 > Transition dipole moment: 10 -> 27 3.829484e-04 -6.630243e-04 -1.762171e-05 7.658729e-04 9.733581e-04 -1.685240e-03 -4.478992e-05 1.946655e-03 > Transition dipole moment: 10 -> 28 -1.342104e-04 2.077973e-04 6.281773e-06 2.474502e-04 -3.411289e-04 5.281682e-04 1.596668e-05 6.289558e-04 > Transition dipole moment: 10 -> 29 2.690491e-04 -4.418329e-04 -1.208630e-05 5.174454e-04 6.838547e-04 -1.123027e-03 -3.072030e-05 1.315215e-03 > Transition dipole moment: 10 -> 30 3.578541e-03 -5.821158e-03 -1.580701e-04 6.834971e-03 9.095747e-03 -1.479591e-02 -4.017742e-04 1.737277e-02 > Transition dipole moment: 10 -> 31 1.603738e-04 5.403207e-05 8.876647e-06 1.694639e-04 4.076297e-04 1.373359e-04 2.256219e-05 4.307344e-04 > Transition dipole moment: 10 -> 32 -8.787929e-04 6.810784e-04 2.002141e-05 1.112001e-03 -2.233669e-03 1.731129e-03 5.088935e-05 2.826424e-03 > Transition dipole moment: 10 -> 33 -5.442064e-04 2.439731e-04 7.101797e-05 6.006055e-04 -1.383235e-03 6.201178e-04 1.805097e-04 1.526587e-03 > Transition dipole moment: 10 -> 34 -1.072151e-03 6.574177e-04 3.728840e-05 1.258211e-03 -2.725136e-03 1.670989e-03 9.477768e-05 3.198055e-03 > Transition dipole moment: 10 -> 35 -1.588431e-03 2.791059e-03 6.954487e-05 3.212159e-03 -4.037390e-03 7.094167e-03 1.767655e-04 8.164494e-03 > Transition dipole moment: 10 -> 36 -1.732421e-04 3.949629e-04 1.036500e-05 4.314115e-04 -4.403376e-04 1.003896e-03 2.634522e-05 1.096539e-03 > Transition dipole moment: 10 -> 37 1.857451e-04 -5.762208e-04 -2.363826e-05 6.058799e-04 4.721170e-04 -1.464608e-03 -6.008248e-05 1.539993e-03 > Transition dipole moment: 10 -> 38 -3.233245e-04 3.995549e-04 2.202624e-06 5.139919e-04 -8.218089e-04 1.015568e-03 5.598512e-06 1.306437e-03 > Transition dipole moment: 10 -> 39 1.592692e-03 -2.580458e-03 -7.052579e-05 3.033217e-03 4.048220e-03 -6.558870e-03 -1.792587e-04 7.709669e-03 > Transition dipole moment: 10 -> 40 -3.391783e-04 4.319718e-04 1.850214e-05 5.495306e-04 -8.621055e-04 1.097963e-03 4.702777e-05 1.396768e-03 > Transition dipole moment: 10 -> 41 1.028136e-03 -1.715297e-03 -4.616385e-05 2.000360e-03 2.613262e-03 -4.359852e-03 -1.173368e-04 5.084409e-03 > Transition dipole moment: 10 -> 42 3.094711e-03 -5.043098e-03 -1.366010e-04 5.918507e-03 7.865972e-03 -1.281828e-02 -3.472053e-04 1.504335e-02 > Transition dipole moment: 10 -> 43 -1.845666e-04 2.642068e-04 7.175106e-06 3.223686e-04 -4.691216e-04 6.715468e-04 1.823730e-05 8.193795e-04 > Transition dipole moment: 10 -> 44 3.169168e-06 -8.770092e-06 5.655420e-09 9.325136e-06 8.055223e-06 -2.229135e-05 1.437465e-08 2.370214e-05 > Transition dipole moment: 10 -> 45 2.413841e-05 -3.619320e-05 -9.429940e-07 4.351436e-05 6.135374e-05 -9.199395e-05 -2.396852e-06 1.106025e-04 > Transition dipole moment: 10 -> 46 1.437448e-03 -2.355754e-03 -6.404736e-05 2.760423e-03 3.653630e-03 -5.987731e-03 -1.627922e-04 7.016297e-03 > Transition dipole moment: 10 -> 47 -4.903400e-04 8.230901e-04 2.228543e-05 9.583357e-04 -1.246320e-03 2.092087e-03 5.664392e-05 2.435847e-03 > Transition dipole moment: 10 -> 48 1.468737e-05 -7.678672e-05 7.395032e-07 7.818226e-05 3.733158e-05 -1.951724e-04 1.879630e-06 1.987195e-04 > Transition dipole moment: 10 -> 49 1.049692e-04 -1.638285e-04 -4.381192e-06 1.946214e-04 2.668051e-04 -4.164105e-04 -1.113588e-05 4.946784e-04 > Transition dipole moment: 11 -> 12 -1.069328e-03 -1.807698e-04 -1.081147e-04 1.089876e-03 -2.717962e-03 -4.594710e-04 -2.748001e-04 2.770189e-03 > Transition dipole moment: 11 -> 13 8.641704e-03 -1.302406e-02 -3.271193e-04 1.563369e-02 2.196503e-02 -3.310387e-02 -8.314545e-04 3.973688e-02 > Transition dipole moment: 11 -> 14 -3.023300e-03 1.993113e-03 -3.901254e-05 3.621376e-03 -7.684464e-03 5.065990e-03 -9.916000e-05 9.204623e-03 > Transition dipole moment: 11 -> 15 1.083141e-04 -1.454674e-04 -3.347570e-06 1.813943e-04 2.753070e-04 -3.697413e-04 -8.508675e-06 4.610585e-04 > Transition dipole moment: 11 -> 16 8.230400e-06 -4.415108e-06 -2.332621e-07 9.342755e-06 2.091959e-05 -1.122209e-05 -5.928933e-07 2.374692e-05 > Transition dipole moment: 11 -> 17 4.399254e-03 -6.734710e-03 -1.555767e-04 8.045741e-03 1.118179e-02 -1.711793e-02 -3.954366e-04 2.045024e-02 > Transition dipole moment: 11 -> 18 5.092995e-03 -7.385697e-03 -1.700625e-04 8.973073e-03 1.294511e-02 -1.877257e-02 -4.322559e-04 2.280728e-02 > Transition dipole moment: 11 -> 19 -2.046966e-06 1.969392e-05 6.815282e-08 1.980013e-05 -5.202870e-06 5.005697e-05 1.732272e-07 5.032693e-05 > Transition dipole moment: 11 -> 20 2.303752e-06 1.520858e-05 2.227523e-07 1.538369e-05 5.855556e-06 3.865636e-05 5.661801e-07 3.910144e-05 > Transition dipole moment: 11 -> 21 4.189605e-05 -3.173328e-05 -1.272674e-06 5.257280e-05 1.064891e-04 -8.065797e-05 -3.234814e-06 1.336268e-04 > Transition dipole moment: 11 -> 22 -1.870828e-04 -4.775551e-05 -2.609171e-06 1.930994e-04 -4.755172e-04 -1.213824e-04 -6.631852e-06 4.908098e-04 > Transition dipole moment: 11 -> 23 5.849561e-05 2.872537e-05 7.213152e-07 6.517211e-05 1.486810e-04 7.301261e-05 1.833401e-06 1.656510e-04 > Transition dipole moment: 11 -> 24 -6.786148e-05 -1.768753e-05 -8.752153e-07 7.013413e-05 -1.724867e-04 -4.495722e-05 -2.224576e-06 1.782632e-04 > Transition dipole moment: 11 -> 25 -2.001921e-04 -1.895253e-05 -8.754989e-08 2.010872e-04 -5.088376e-04 -4.817254e-05 -2.225297e-07 5.111129e-04 > Transition dipole moment: 11 -> 26 2.048970e-04 -2.703306e-04 -6.200192e-06 3.392637e-04 5.207962e-04 -6.871121e-04 -1.575932e-05 8.623225e-04 > Transition dipole moment: 11 -> 27 3.521658e-04 -4.794389e-04 -1.101984e-05 5.949822e-04 8.951163e-04 -1.218612e-03 -2.800965e-05 1.512294e-03 > Transition dipole moment: 11 -> 28 -1.061852e-04 1.478813e-04 3.414952e-06 1.820874e-04 -2.698959e-04 3.758768e-04 8.679945e-06 4.628202e-04 > Transition dipole moment: 11 -> 29 2.203365e-04 -3.182847e-04 -7.385577e-06 3.871794e-04 5.600396e-04 -8.089993e-04 -1.877227e-05 9.841121e-04 > Transition dipole moment: 11 -> 30 2.880313e-03 -4.195376e-03 -9.716915e-05 5.089875e-03 7.321026e-03 -1.066358e-02 -2.469794e-04 1.293717e-02 > Transition dipole moment: 11 -> 31 -1.410391e-05 2.378937e-05 6.592915e-07 2.766386e-05 -3.584857e-05 6.046656e-05 1.675752e-06 7.031453e-05 > Transition dipole moment: 11 -> 32 -3.445890e-04 4.817524e-04 1.133260e-05 5.924149e-04 -8.758581e-04 1.224493e-03 2.880460e-05 1.505769e-03 > Transition dipole moment: 11 -> 33 -2.461442e-05 7.483066e-06 2.444579e-06 2.584264e-05 -6.256363e-05 1.902006e-05 6.213501e-06 6.568545e-05 > Transition dipole moment: 11 -> 34 -2.873689e-04 4.155750e-04 1.034279e-05 5.053616e-04 -7.304189e-04 1.056286e-03 2.628876e-05 1.284501e-03 > Transition dipole moment: 11 -> 35 -1.347360e-03 2.025872e-03 4.683366e-05 2.433460e-03 -3.424647e-03 5.149253e-03 1.190393e-04 6.185239e-03 > Transition dipole moment: 11 -> 36 -2.094279e-04 2.808447e-04 6.216543e-06 3.503889e-04 -5.323127e-04 7.138361e-04 1.580088e-05 8.906000e-04 > Transition dipole moment: 11 -> 37 3.231888e-04 -3.287098e-04 -3.992240e-06 4.609957e-04 8.214641e-04 -8.354971e-04 -1.014726e-05 1.171734e-03 > Transition dipole moment: 11 -> 38 -2.385174e-04 4.051334e-04 1.428496e-05 4.703485e-04 -6.062509e-04 1.029747e-03 3.630875e-05 1.195507e-03 > Transition dipole moment: 11 -> 39 1.308218e-03 -1.858604e-03 -4.300156e-05 2.273256e-03 3.325160e-03 -4.724102e-03 -1.092991e-04 5.778043e-03 > Transition dipole moment: 11 -> 40 -2.124831e-04 2.904487e-04 6.829235e-06 3.599391e-04 -5.400782e-04 7.382472e-04 1.735819e-05 9.148741e-04 > Transition dipole moment: 11 -> 41 8.801723e-04 -1.237586e-03 -2.856747e-05 1.518927e-03 2.237175e-03 -3.145630e-03 -7.261127e-05 3.860727e-03 > Transition dipole moment: 11 -> 42 2.584723e-03 -3.637066e-03 -8.416200e-05 4.462748e-03 6.569712e-03 -9.244501e-03 -2.139185e-04 1.134318e-02 > Transition dipole moment: 11 -> 43 -1.323113e-04 1.901762e-04 4.411202e-06 2.317169e-04 -3.363020e-04 4.833797e-04 1.121216e-05 5.889658e-04 > Transition dipole moment: 11 -> 44 3.134627e-06 -7.036352e-06 -1.684540e-07 7.704837e-06 7.967430e-06 -1.788463e-05 -4.281676e-07 1.958375e-05 > Transition dipole moment: 11 -> 45 1.589399e-05 -2.619089e-05 -6.017191e-07 3.064219e-05 4.039850e-05 -6.657062e-05 -1.529418e-06 7.788469e-05 > Transition dipole moment: 11 -> 46 1.213110e-03 -1.698168e-03 -3.932210e-05 2.087333e-03 3.083419e-03 -4.316314e-03 -9.994683e-05 5.305471e-03 > Transition dipole moment: 11 -> 47 -4.282531e-04 5.936026e-04 1.372435e-05 7.320882e-04 -1.088511e-03 1.508788e-03 3.488381e-05 1.860783e-03 > Transition dipole moment: 11 -> 48 4.346450e-05 -6.406313e-05 -1.434612e-06 7.742935e-05 1.104758e-04 -1.628323e-04 -3.646421e-06 1.968058e-04 > Transition dipole moment: 11 -> 49 8.505338e-05 -1.188847e-04 -2.795825e-06 1.462035e-04 2.161842e-04 -3.021747e-04 -7.106279e-06 3.716122e-04 > Transition dipole moment: 12 -> 13 3.388176e-02 6.479809e-02 6.806086e-03 7.343765e-02 8.611887e-02 1.647003e-01 1.729935e-02 1.866599e-01 > Transition dipole moment: 12 -> 14 1.317220e-01 1.675993e-01 2.097338e-02 2.141963e-01 3.348039e-01 4.259949e-01 5.330903e-02 5.444329e-01 > Transition dipole moment: 12 -> 15 -7.187873e-05 1.384153e-04 2.930733e-06 1.559934e-04 -1.826975e-04 3.518167e-04 7.449182e-06 3.964958e-04 > Transition dipole moment: 12 -> 16 -1.949666e-04 -3.146241e-04 -4.018254e-05 3.723103e-04 -4.955558e-04 -7.996948e-04 -1.021339e-04 9.463185e-04 > Transition dipole moment: 12 -> 17 -5.159966e-03 4.881986e-03 -6.558875e-06 7.103456e-03 -1.311533e-02 1.240877e-02 -1.667100e-05 1.805519e-02 > Transition dipole moment: 12 -> 18 -5.499785e-03 5.459794e-03 5.195938e-06 7.749647e-03 -1.397906e-02 1.387742e-02 1.320676e-05 1.969764e-02 > Transition dipole moment: 12 -> 19 -2.986274e-04 -8.448182e-04 -1.049743e-04 9.021728e-04 -7.590354e-04 -2.147314e-03 -2.668182e-04 2.293095e-03 > Transition dipole moment: 12 -> 20 -2.072339e-04 -2.432415e-04 -2.295838e-05 3.203739e-04 -5.267361e-04 -6.182585e-04 -5.835440e-05 8.143093e-04 > Transition dipole moment: 12 -> 21 -8.789532e-04 -1.098241e-03 -1.421675e-04 1.413826e-03 -2.234077e-03 -2.791452e-03 -3.613538e-04 3.593588e-03 > Transition dipole moment: 12 -> 22 -1.080796e-04 1.323390e-05 -3.217718e-06 1.089343e-04 -2.747110e-04 3.363723e-05 -8.178624e-06 2.768835e-04 > Transition dipole moment: 12 -> 23 -1.257024e-04 -4.208304e-04 -4.897389e-05 4.419250e-04 -3.195038e-04 -1.069644e-03 -1.244792e-04 1.123262e-03 > Transition dipole moment: 12 -> 24 1.839132e-04 -2.931535e-05 -4.783984e-06 1.862964e-04 4.674608e-04 -7.451220e-05 -1.215968e-05 4.735182e-04 > Transition dipole moment: 12 -> 25 -1.913090e-04 -9.730240e-05 -1.269167e-05 2.150069e-04 -4.862591e-04 -2.473181e-04 -3.225902e-05 5.464932e-04 > Transition dipole moment: 12 -> 26 -2.529206e-04 2.796412e-04 1.824078e-05 3.774927e-04 -6.428601e-04 7.107771e-04 4.636344e-05 9.594909e-04 > Transition dipole moment: 12 -> 27 -3.362468e-04 3.781005e-04 3.238421e-06 5.059964e-04 -8.546543e-04 9.610357e-04 8.231247e-06 1.286115e-03 > Transition dipole moment: 12 -> 28 1.286971e-04 -9.418261e-05 1.759369e-06 1.594879e-04 3.271154e-04 -2.393884e-04 4.471870e-06 4.053780e-04 > Transition dipole moment: 12 -> 29 -2.265892e-04 2.520530e-04 2.598022e-06 3.389398e-04 -5.759325e-04 6.406551e-04 6.603515e-06 8.614992e-04 > Transition dipole moment: 12 -> 30 -3.048172e-03 3.215375e-03 1.820736e-05 4.430611e-03 -7.747681e-03 8.172669e-03 4.627849e-05 1.126149e-02 > Transition dipole moment: 12 -> 31 -5.538169e-05 1.735536e-04 2.336943e-05 1.836684e-04 -1.407662e-04 4.411292e-04 5.939917e-05 4.668387e-04 > Transition dipole moment: 12 -> 32 3.747820e-04 -3.216081e-04 1.238353e-06 4.938571e-04 9.526011e-04 -8.174465e-04 3.147580e-06 1.255260e-03 > Transition dipole moment: 12 -> 33 -2.213465e-04 1.388413e-04 2.932565e-05 2.629281e-04 -5.626068e-04 3.528994e-04 7.453838e-05 6.682966e-04 > Transition dipole moment: 12 -> 34 5.100459e-04 -2.852051e-04 -1.207271e-05 5.844950e-04 1.296408e-03 -7.249191e-04 -3.068578e-05 1.485639e-03 > Transition dipole moment: 12 -> 35 1.629254e-03 -1.291772e-03 2.795638e-05 2.079405e-03 4.141153e-03 -3.283358e-03 7.105805e-05 5.285322e-03 > Transition dipole moment: 12 -> 36 6.147750e-04 3.650897e-04 7.096696e-05 7.185229e-04 1.562603e-03 9.279656e-04 1.803801e-04 1.826303e-03 > Transition dipole moment: 12 -> 37 -5.815214e-03 -6.962572e-03 -8.923407e-04 9.115394e-03 -1.478080e-02 -1.769710e-02 -2.268104e-03 2.316902e-02 > Transition dipole moment: 12 -> 38 -7.517178e-03 -1.038785e-02 -1.250927e-03 1.288333e-02 -1.910676e-02 -2.640330e-02 -3.179540e-03 3.274618e-02 > Transition dipole moment: 12 -> 39 -1.347466e-03 1.405848e-03 5.574430e-06 1.947333e-03 -3.424918e-03 3.573309e-03 1.416879e-05 4.949627e-03 > Transition dipole moment: 12 -> 40 4.096699e-04 1.120017e-05 2.855063e-05 4.108162e-04 1.041277e-03 2.846799e-05 7.256848e-05 1.044191e-03 > Transition dipole moment: 12 -> 41 -9.189026e-04 9.334957e-04 5.165762e-06 1.309894e-03 -2.335618e-03 2.372710e-03 1.313006e-05 3.329420e-03 > Transition dipole moment: 12 -> 42 -2.524926e-03 2.892165e-03 2.845313e-05 3.839360e-03 -6.417724e-03 7.351152e-03 7.232065e-05 9.758681e-03 > Transition dipole moment: 12 -> 43 1.339009e-04 -1.491383e-04 -1.277893e-06 2.004328e-04 3.403423e-04 -3.790718e-04 -3.248080e-06 5.094496e-04 > Transition dipole moment: 12 -> 44 5.027233e-06 1.364430e-05 1.086320e-06 1.458149e-05 1.277795e-05 3.468035e-05 2.761150e-06 3.706247e-05 > Transition dipole moment: 12 -> 45 -1.863623e-05 2.019558e-05 7.759150e-08 2.748047e-05 -4.736857e-05 5.133205e-05 1.972180e-07 6.984840e-05 > Transition dipole moment: 12 -> 46 -1.191430e-03 1.332994e-03 1.124101e-05 1.787878e-03 -3.028314e-03 3.388134e-03 2.857181e-05 4.544333e-03 > Transition dipole moment: 12 -> 47 4.246573e-04 -4.551559e-04 -2.524774e-06 6.225007e-04 1.079371e-03 -1.156891e-03 -6.417336e-06 1.582239e-03 > Transition dipole moment: 12 -> 48 3.625112e-05 1.450978e-04 1.255599e-05 1.500839e-04 9.214118e-05 3.688020e-04 3.191415e-05 3.814753e-04 > Transition dipole moment: 12 -> 49 -2.383388e-05 1.592708e-04 8.302946e-06 1.612581e-04 -6.057970e-05 4.048261e-04 2.110399e-05 4.098774e-04 > Transition dipole moment: 13 -> 14 2.798353e-02 5.174579e-02 4.813218e-03 5.902433e-02 7.112704e-02 1.315247e-01 1.223398e-02 1.500249e-01 > Transition dipole moment: 13 -> 15 1.291481e-03 -2.062663e-03 -4.764746e-05 2.434086e-03 3.282617e-03 -5.242768e-03 -1.211078e-04 6.186830e-03 > Transition dipole moment: 13 -> 16 8.007916e-05 -2.016301e-04 -1.980122e-05 2.178520e-04 2.035410e-04 -5.124928e-04 -5.032969e-05 5.537246e-04 > Transition dipole moment: 13 -> 17 5.850775e-02 -9.548913e-02 -2.285029e-03 1.120114e-01 1.487119e-01 -2.427092e-01 -5.807966e-03 2.847046e-01 > Transition dipole moment: 13 -> 18 6.435364e-02 -1.046533e-01 -2.500967e-03 1.228819e-01 1.635707e-01 -2.660023e-01 -6.356826e-03 3.123347e-01 > Transition dipole moment: 13 -> 19 4.910297e-05 -2.896461e-05 -4.009066e-05 6.969441e-05 1.248073e-04 -7.362072e-05 -1.019003e-04 1.771456e-04 > Transition dipole moment: 13 -> 20 -3.115677e-04 1.756837e-04 -6.227833e-06 3.577401e-04 -7.919263e-04 4.465434e-04 -1.582958e-05 9.092848e-04 > Transition dipole moment: 13 -> 21 4.454470e-04 -9.739544e-04 -8.064156e-05 1.074017e-03 1.132214e-03 -2.475546e-03 -2.049704e-04 2.729880e-03 > Transition dipole moment: 13 -> 22 2.313770e-04 -7.146398e-04 -1.859936e-05 7.513929e-04 5.881017e-04 -1.816434e-03 -4.727486e-05 1.909851e-03 > Transition dipole moment: 13 -> 23 -8.937116e-05 2.591417e-04 -4.533915e-06 2.741573e-04 -2.271589e-04 6.586727e-04 -1.152406e-05 6.968384e-04 > Transition dipole moment: 13 -> 24 1.115630e-04 -3.936719e-04 -1.352490e-05 4.093981e-04 2.835650e-04 -1.000614e-03 -3.437688e-05 1.040586e-03 > Transition dipole moment: 13 -> 25 5.172554e-05 -2.434860e-04 -6.875197e-06 2.490145e-04 1.314732e-04 -6.188798e-04 -1.747501e-05 6.329319e-04 > Transition dipole moment: 13 -> 26 2.358360e-03 -3.746347e-03 -8.679811e-05 4.427698e-03 5.994355e-03 -9.522267e-03 -2.206188e-04 1.125409e-02 > Transition dipole moment: 13 -> 27 4.191688e-03 -6.784676e-03 -1.613042e-04 7.976722e-03 1.065421e-02 -1.724493e-02 -4.099944e-04 2.027481e-02 > Transition dipole moment: 13 -> 28 -1.292023e-03 2.097877e-03 5.104755e-05 2.464350e-03 -3.283995e-03 5.332274e-03 1.297500e-04 6.263753e-03 > Transition dipole moment: 13 -> 29 2.776393e-03 -4.508321e-03 -1.076164e-04 5.295744e-03 7.056889e-03 -1.145901e-02 -2.735336e-04 1.346044e-02 > Transition dipole moment: 13 -> 30 3.655246e-02 -5.943334e-02 -1.419040e-03 6.978838e-02 9.290711e-02 -1.510645e-01 -3.606842e-03 1.773844e-01 > Transition dipole moment: 13 -> 31 -3.310833e-04 4.136052e-04 2.078019e-05 5.302049e-04 -8.415299e-04 1.051280e-03 5.281798e-05 1.347647e-03 > Transition dipole moment: 13 -> 32 -4.070924e-03 6.833191e-03 1.635861e-04 7.955607e-03 -1.034726e-02 1.736824e-02 4.157945e-04 2.022114e-02 > Transition dipole moment: 13 -> 33 -6.581892e-04 2.134192e-04 6.219354e-05 6.947150e-04 -1.672951e-03 5.424576e-04 1.580802e-04 1.765790e-03 > Transition dipole moment: 13 -> 34 -3.700909e-03 5.912028e-03 1.584794e-04 6.976670e-03 -9.406774e-03 1.502688e-02 4.028144e-04 1.773293e-02 > Transition dipole moment: 13 -> 35 -1.737574e-02 2.856036e-02 6.783472e-04 3.343757e-02 -4.416474e-02 7.259322e-02 1.724187e-03 8.498984e-02 > Transition dipole moment: 13 -> 36 -3.487916e-03 6.021486e-03 1.972516e-04 6.961520e-03 -8.865401e-03 1.530509e-02 5.013637e-04 1.769442e-02 > Transition dipole moment: 13 -> 37 1.727506e-03 -6.836295e-03 -3.436793e-04 7.059555e-03 4.390883e-03 -1.737613e-02 -8.735458e-04 1.794360e-02 > Transition dipole moment: 13 -> 38 -5.047836e-03 2.402017e-03 -1.992367e-04 5.593749e-03 -1.283032e-02 6.105320e-03 -5.064093e-04 1.421790e-02 > Transition dipole moment: 13 -> 39 1.620984e-02 -2.633668e-02 -6.295369e-04 3.093179e-02 4.120132e-02 -6.694117e-02 -1.600124e-03 7.862079e-02 > Transition dipole moment: 13 -> 40 -2.561533e-03 4.213603e-03 1.125644e-04 4.932400e-03 -6.510768e-03 1.070991e-02 2.861103e-04 1.253691e-02 > Transition dipole moment: 13 -> 41 1.080732e-02 -1.752320e-02 -4.185913e-04 2.059213e-02 2.746947e-02 -4.453955e-02 -1.063953e-03 5.234000e-02 > Transition dipole moment: 13 -> 42 3.174219e-02 -5.149328e-02 -1.226372e-03 6.050313e-02 8.068062e-02 -1.308829e-01 -3.117127e-03 1.537836e-01 > Transition dipole moment: 13 -> 43 -1.655967e-03 2.693491e-03 6.425544e-05 3.162475e-03 -4.209049e-03 6.846173e-03 1.633211e-04 8.038212e-03 > Transition dipole moment: 13 -> 44 5.935969e-05 -9.792871e-05 -1.948037e-06 1.145312e-04 1.508773e-04 -2.489100e-04 -4.951418e-06 2.911094e-04 > Transition dipole moment: 13 -> 45 2.270531e-04 -3.709639e-04 -8.790690e-06 4.350226e-04 5.771116e-04 -9.428965e-04 -2.234371e-05 1.105717e-03 > Transition dipole moment: 13 -> 46 1.482115e-02 -2.404774e-02 -5.734153e-04 2.825401e-02 3.767160e-02 -6.112327e-02 -1.457477e-03 7.181454e-02 > Transition dipole moment: 13 -> 47 -5.182612e-03 8.407026e-03 2.006565e-04 9.878148e-03 -1.317289e-02 2.136853e-02 5.100181e-04 2.510775e-02 > Transition dipole moment: 13 -> 48 5.653058e-04 -8.955827e-04 -1.705911e-05 1.059212e-03 1.436864e-03 -2.276345e-03 -4.335995e-05 2.692249e-03 > Transition dipole moment: 13 -> 49 1.041897e-03 -1.667284e-03 -3.796321e-05 1.966425e-03 2.648238e-03 -4.237815e-03 -9.649289e-05 4.998154e-03 > Transition dipole moment: 14 -> 15 1.521073e-04 9.807165e-04 6.899043e-05 9.948373e-04 3.866184e-04 2.492733e-03 1.753562e-04 2.528625e-03 > Transition dipole moment: 14 -> 16 -3.228139e-05 -3.715298e-04 -3.747034e-05 3.748073e-04 -8.205114e-05 -9.443348e-04 -9.524011e-05 9.526654e-04 > Transition dipole moment: 14 -> 17 3.945677e-03 4.401990e-02 2.661415e-03 4.427644e-02 1.002891e-02 1.118874e-01 6.764642e-03 1.125395e-01 > Transition dipole moment: 14 -> 18 3.778996e-03 4.765941e-02 2.864895e-03 4.789476e-02 9.605251e-03 1.211382e-01 7.281838e-03 1.217363e-01 > Transition dipole moment: 14 -> 19 -1.825830e-04 -7.805427e-04 -8.584317e-05 8.061963e-04 -4.640797e-04 -1.983942e-03 -2.181916e-04 2.049147e-03 > Transition dipole moment: 14 -> 20 -1.033591e-04 -2.303666e-04 -5.613069e-05 2.586553e-04 -2.627127e-04 -5.855337e-04 -1.426700e-04 6.574362e-04 > Transition dipole moment: 14 -> 21 4.718906e-05 -1.461613e-03 -1.458888e-04 1.469634e-03 1.199426e-04 -3.715051e-03 -3.708123e-04 3.735437e-03 > Transition dipole moment: 14 -> 22 -9.722700e-05 3.958925e-04 1.379585e-05 4.078901e-04 -2.471264e-04 1.006259e-03 3.506556e-05 1.036753e-03 > Transition dipole moment: 14 -> 23 -7.889675e-05 -4.909708e-04 -4.372398e-05 4.991881e-04 -2.005356e-04 -1.247923e-03 -1.111353e-04 1.268810e-03 > Transition dipole moment: 14 -> 24 1.483055e-04 -6.288021e-04 -3.302065e-05 6.468980e-04 3.769552e-04 -1.598256e-03 -8.393014e-05 1.644251e-03 > Transition dipole moment: 14 -> 25 -1.429125e-04 3.801069e-04 5.821412e-06 4.061270e-04 -3.632474e-04 9.661357e-04 1.479656e-05 1.032272e-03 > Transition dipole moment: 14 -> 26 6.028969e-05 2.022912e-03 9.089254e-05 2.025850e-03 1.532411e-04 5.141730e-03 2.310258e-04 5.149199e-03 > Transition dipole moment: 14 -> 27 1.815964e-04 3.015659e-03 1.792864e-04 3.026437e-03 4.615721e-04 7.665043e-03 4.557006e-04 7.692438e-03 > Transition dipole moment: 14 -> 28 -3.946066e-05 -9.271142e-04 -5.279288e-05 9.294542e-04 -1.002990e-04 -2.356490e-03 -1.341861e-04 2.362437e-03 > Transition dipole moment: 14 -> 29 1.287231e-04 1.978058e-03 1.158095e-04 1.985622e-03 3.271815e-04 5.027722e-03 2.943584e-04 5.046948e-03 > Transition dipole moment: 14 -> 30 1.548728e-03 2.618412e-02 1.537157e-03 2.627489e-02 3.936476e-03 6.655342e-02 3.907063e-03 6.678412e-02 > Transition dipole moment: 14 -> 31 -3.090262e-05 2.397376e-05 9.775358e-06 4.031465e-05 -7.854664e-05 6.093524e-05 2.484649e-05 1.024696e-04 > Transition dipole moment: 14 -> 32 -2.274871e-04 -2.966502e-03 -1.630265e-04 2.979675e-03 -5.782147e-04 -7.540098e-03 -4.143721e-04 7.573580e-03 > Transition dipole moment: 14 -> 33 -2.165989e-04 9.182195e-05 2.166948e-05 2.362539e-04 -5.505396e-04 2.333882e-04 5.507834e-05 6.004978e-04 > Transition dipole moment: 14 -> 34 -5.439905e-04 -2.346352e-03 -6.997400e-05 2.409604e-03 -1.382686e-03 -5.963834e-03 -1.778562e-04 6.124604e-03 > Transition dipole moment: 14 -> 35 1.479685e-03 -1.242264e-02 -6.540767e-04 1.252754e-02 3.760985e-03 -3.157521e-02 -1.662498e-03 3.184184e-02 > Transition dipole moment: 14 -> 36 -6.796394e-03 9.979057e-03 4.531964e-04 1.208213e-02 -1.727471e-02 2.536424e-02 1.151911e-03 3.070972e-02 > Transition dipole moment: 14 -> 37 -3.009627e-03 2.566264e-05 -2.825426e-04 3.022969e-03 -7.649710e-03 6.522794e-05 -7.181518e-04 7.683623e-03 > Transition dipole moment: 14 -> 38 -7.487454e-03 -1.268433e-02 -1.346742e-03 1.479080e-02 -1.903121e-02 -3.224035e-02 -3.423078e-03 3.759448e-02 > Transition dipole moment: 14 -> 39 4.767714e-04 1.127476e-02 6.502781e-04 1.130355e-02 1.211832e-03 2.865758e-02 1.652842e-03 2.873077e-02 > Transition dipole moment: 14 -> 40 -5.980227e-05 -1.514439e-03 -7.489927e-05 1.517469e-03 -1.520023e-04 -3.849321e-03 -1.903750e-04 3.857023e-03 > Transition dipole moment: 14 -> 41 3.443002e-04 7.653758e-03 4.382782e-04 7.674024e-03 8.751241e-04 1.945392e-02 1.113992e-03 1.950543e-02 > Transition dipole moment: 14 -> 42 1.249517e-03 2.247074e-02 1.318443e-03 2.254404e-02 3.175955e-03 5.711492e-02 3.351147e-03 5.730123e-02 > Transition dipole moment: 14 -> 43 -6.808852e-05 -1.175534e-03 -6.871508e-05 1.179507e-03 -1.730638e-04 -2.987909e-03 -1.746564e-04 2.998009e-03 > Transition dipole moment: 14 -> 44 5.969683e-06 4.528659e-05 3.230107e-06 4.579242e-05 1.517342e-05 1.151070e-04 8.210114e-06 1.163927e-04 > Transition dipole moment: 14 -> 45 1.066767e-05 1.634876e-04 9.819989e-06 1.641293e-04 2.711451e-05 4.155440e-04 2.495993e-05 4.171751e-04 > Transition dipole moment: 14 -> 46 5.613013e-04 1.047996e-02 6.130815e-04 1.051287e-02 1.426686e-03 2.663741e-02 1.558298e-03 2.672106e-02 > Transition dipole moment: 14 -> 47 -1.716474e-04 -3.659687e-03 -2.133082e-04 3.669915e-03 -4.362844e-04 -9.301999e-03 -5.421754e-04 9.327995e-03 > Transition dipole moment: 14 -> 48 1.336622e-04 3.187105e-04 2.586740e-05 3.465704e-04 3.397354e-04 8.100814e-04 6.574838e-05 8.808943e-04 > Transition dipole moment: 14 -> 49 1.219891e-04 8.046822e-04 5.519956e-05 8.157461e-04 3.100655e-04 2.045299e-03 1.403033e-04 2.073420e-03 > Transition dipole moment: 15 -> 16 3.729123e-07 3.034764e-06 3.751637e-07 3.080520e-06 9.478487e-07 7.713603e-06 9.535712e-07 7.829903e-06 > Transition dipole moment: 15 -> 17 1.729059e-03 6.037650e-04 1.465415e-04 1.837295e-03 4.394831e-03 1.534618e-03 3.724714e-04 4.669939e-03 > Transition dipole moment: 15 -> 18 2.299307e-03 6.047618e-04 1.563074e-04 2.382642e-03 5.844257e-03 1.537151e-03 3.972938e-04 6.056072e-03 > Transition dipole moment: 15 -> 19 3.360574e-06 6.957293e-06 3.291810e-07 7.733418e-06 8.541730e-06 1.768368e-05 8.366948e-07 1.965639e-05 > Transition dipole moment: 15 -> 20 -3.645467e-05 -8.346696e-06 -3.703355e-07 3.739983e-05 -9.265854e-05 -2.121519e-05 -9.412992e-07 9.506090e-05 > Transition dipole moment: 15 -> 21 7.024281e-06 9.433104e-06 1.598205e-06 1.186921e-05 1.785394e-05 2.397656e-05 4.062232e-06 3.016854e-05 > Transition dipole moment: 15 -> 22 3.613056e-06 -6.183448e-06 1.779334e-08 7.161670e-06 9.183474e-06 -1.571676e-05 4.522616e-08 1.820315e-05 > Transition dipole moment: 15 -> 23 1.200240e-06 6.242780e-06 2.915590e-07 6.363795e-06 3.050708e-06 1.586757e-05 7.410692e-07 1.617516e-05 > Transition dipole moment: 15 -> 24 -2.201750e-07 -2.557250e-06 1.958507e-08 2.566786e-06 -5.596291e-07 -6.499883e-06 4.978029e-08 6.524120e-06 > Transition dipole moment: 15 -> 25 -5.908854e-06 -2.375489e-06 1.151534e-07 6.369518e-06 -1.501881e-05 -6.037892e-06 2.926908e-07 1.618970e-05 > Transition dipole moment: 15 -> 26 4.803910e-05 1.958150e-05 6.572549e-06 5.229138e-05 1.221032e-04 4.977122e-05 1.670576e-05 1.329115e-04 > Transition dipole moment: 15 -> 27 5.640688e-06 3.698318e-05 9.440100e-06 3.858352e-05 1.433720e-05 9.400188e-05 2.399435e-05 9.806955e-05 > Transition dipole moment: 15 -> 28 -3.615645e-05 -1.035532e-05 -2.948060e-06 3.772549e-05 -9.190055e-05 -2.632061e-05 -7.493222e-06 9.588865e-05 > Transition dipole moment: 15 -> 29 7.775431e-05 2.146181e-05 6.270158e-06 8.090523e-05 1.976318e-04 5.455050e-05 1.593715e-05 2.056406e-04 > Transition dipole moment: 15 -> 30 1.036911e-03 2.840859e-04 8.231755e-05 1.078270e-03 2.635566e-03 7.220746e-04 2.092304e-04 2.740689e-03 > Transition dipole moment: 15 -> 31 -7.023614e-06 -3.025010e-06 -6.818191e-07 7.677677e-06 -1.785225e-05 -7.688811e-06 -1.733012e-06 1.951471e-05 > Transition dipole moment: 15 -> 32 -1.212172e-04 -3.109257e-05 -9.263354e-06 1.254838e-04 -3.081035e-04 -7.902943e-05 -2.354510e-05 3.189480e-04 > Transition dipole moment: 15 -> 33 -3.735459e-06 -1.061671e-06 2.678897e-07 3.892629e-06 -9.494591e-06 -2.698499e-06 6.809079e-07 9.894078e-06 > Transition dipole moment: 15 -> 34 -7.169676e-05 -2.586482e-05 -1.000241e-05 7.687303e-05 -1.822350e-04 -6.574182e-05 -2.542359e-05 1.953918e-04 > Transition dipole moment: 15 -> 35 -4.640281e-04 -3.180768e-05 -2.863157e-05 4.659974e-04 -1.179442e-03 -8.084708e-05 -7.277420e-05 1.184448e-03 > Transition dipole moment: 15 -> 36 -8.725616e-05 -2.639650e-05 -6.486826e-06 9.139197e-05 -2.217831e-04 -6.709323e-05 -1.648787e-05 2.322953e-04 > Transition dipole moment: 15 -> 37 2.350574e-04 2.154912e-04 2.631071e-05 3.199699e-04 5.974565e-04 5.477242e-04 6.687518e-05 8.132824e-04 > Transition dipole moment: 15 -> 38 -1.867828e-04 -1.505689e-04 -1.967435e-05 2.407195e-04 -4.747545e-04 -3.827081e-04 -5.000723e-05 6.118481e-04 > Transition dipole moment: 15 -> 39 4.920864e-04 1.049696e-04 3.448320e-05 5.043380e-04 1.250759e-03 2.668063e-04 8.764756e-05 1.281899e-03 > Transition dipole moment: 15 -> 40 -7.428115e-05 -2.061506e-05 -5.860409e-06 7.731115e-05 -1.888039e-04 -5.239827e-05 -1.489568e-05 1.965054e-04 > Transition dipole moment: 15 -> 41 3.105694e-04 7.652360e-05 2.385742e-05 3.207466e-04 7.893888e-04 1.945036e-04 6.063951e-05 8.152567e-04 > Transition dipole moment: 15 -> 42 9.264473e-04 2.296250e-04 6.969014e-05 9.570209e-04 2.354795e-03 5.836485e-04 1.771347e-04 2.432505e-03 > Transition dipole moment: 15 -> 43 -8.024199e-05 -1.119006e-05 -3.676678e-06 8.110186e-05 -2.039548e-04 -2.844229e-05 -9.345186e-06 2.061404e-04 > Transition dipole moment: 15 -> 44 1.883316e-06 3.616795e-07 1.252175e-07 1.921814e-06 4.786912e-06 9.192979e-07 3.182711e-07 4.884766e-06 > Transition dipole moment: 15 -> 45 7.055865e-06 1.706492e-06 4.977467e-07 7.276338e-06 1.793422e-05 4.337472e-06 1.265146e-06 1.849461e-05 > Transition dipole moment: 15 -> 46 4.475688e-04 1.065459e-04 3.255284e-05 4.612261e-04 1.137607e-03 2.708128e-04 8.274108e-05 1.172320e-03 > Transition dipole moment: 15 -> 47 -1.450540e-04 -3.708842e-05 -1.132616e-05 1.501483e-04 -3.686906e-04 -9.426937e-05 -2.878822e-05 3.816389e-04 > Transition dipole moment: 15 -> 48 1.526664e-05 2.260041e-06 1.034712e-06 1.546767e-05 3.880393e-05 5.744452e-06 2.629977e-06 3.931489e-05 > Transition dipole moment: 15 -> 49 3.343512e-05 1.054700e-05 2.462923e-06 3.514559e-05 8.498362e-05 2.680780e-05 6.260126e-06 8.933120e-05 > Transition dipole moment: 16 -> 17 2.302307e-03 3.637685e-05 9.982630e-06 2.302616e-03 5.851882e-03 9.246075e-05 2.537332e-05 5.852667e-03 > Transition dipole moment: 16 -> 18 2.250972e-03 4.376916e-05 1.054745e-05 2.251422e-03 5.721402e-03 1.112501e-04 2.680895e-05 5.722546e-03 > Transition dipole moment: 16 -> 19 1.057859e-04 -1.009422e-05 -2.533652e-06 1.062967e-04 2.688811e-04 -2.565696e-05 -6.439902e-06 2.701792e-04 > Transition dipole moment: 16 -> 20 3.975724e-05 -3.717898e-06 -5.991780e-07 3.993520e-05 1.010529e-04 -9.449957e-06 -1.522959e-06 1.015052e-04 > Transition dipole moment: 16 -> 21 -1.794095e-02 5.525298e-04 9.377143e-06 1.794946e-02 -4.560137e-02 1.404391e-03 2.383432e-05 4.562299e-02 > Transition dipole moment: 16 -> 22 1.292514e-04 -4.085378e-06 -1.153696e-07 1.293160e-04 3.285244e-04 -1.038400e-05 -2.932403e-07 3.286886e-04 > Transition dipole moment: 16 -> 23 -1.352077e-04 4.645709e-06 5.336684e-08 1.352875e-04 -3.436638e-04 1.180822e-05 1.356450e-07 3.438667e-04 > Transition dipole moment: 16 -> 24 1.256882e-03 -4.002794e-05 -9.430907e-07 1.257519e-03 3.194675e-03 -1.017409e-04 -2.397098e-06 3.196296e-03 > Transition dipole moment: 16 -> 25 2.258432e-04 -6.570097e-06 -8.288557e-08 2.259388e-04 5.740362e-04 -1.669952e-05 -2.106742e-07 5.742791e-04 > Transition dipole moment: 16 -> 26 1.255876e-03 -3.423861e-05 6.095045e-08 1.256342e-03 3.192118e-03 -8.702589e-05 1.549206e-07 3.193304e-03 > Transition dipole moment: 16 -> 27 -1.966178e-04 1.325468e-05 9.594803e-07 1.970664e-04 -4.997528e-04 3.369005e-05 2.438756e-06 5.008930e-04 > Transition dipole moment: 16 -> 28 2.667468e-02 -8.387226e-04 -1.916276e-05 2.668787e-02 6.780028e-02 -2.131821e-03 -4.870689e-05 6.783381e-02 > Transition dipole moment: 16 -> 29 6.745563e-03 -2.071996e-04 -4.323707e-06 6.748746e-03 1.714551e-02 -5.266491e-04 -1.098977e-05 1.715360e-02 > Transition dipole moment: 16 -> 30 2.586584e-04 5.072224e-05 6.177496e-06 2.636571e-04 6.574442e-04 1.289231e-04 1.570163e-05 6.701496e-04 > Transition dipole moment: 16 -> 31 -7.321517e-05 3.357847e-06 8.390678e-07 7.329693e-05 -1.860944e-04 8.534797e-06 2.132698e-06 1.863023e-04 > Transition dipole moment: 16 -> 32 -3.627498e-05 -5.199181e-06 -4.354547e-07 3.664826e-05 -9.220182e-05 -1.321500e-05 -1.106816e-06 9.315061e-05 > Transition dipole moment: 16 -> 33 -2.752121e-05 2.597959e-05 8.027011e-06 3.868836e-05 -6.995195e-05 6.603356e-05 2.040263e-05 9.833602e-05 > Transition dipole moment: 16 -> 34 -2.093493e-05 1.356255e-06 1.063762e-06 2.100576e-05 -5.321128e-05 3.447258e-06 2.703814e-06 5.339134e-05 > Transition dipole moment: 16 -> 35 -6.005885e-05 -2.075215e-05 -2.735896e-06 6.360190e-05 -1.526544e-04 -5.274671e-05 -6.953956e-06 1.616599e-04 > Transition dipole moment: 16 -> 36 -1.213195e-04 7.425534e-06 -1.970356e-07 1.215467e-04 -3.083635e-04 1.887383e-05 -5.008146e-07 3.089410e-04 > Transition dipole moment: 16 -> 37 -5.483637e-06 3.404914e-05 3.502485e-06 3.466528e-05 -1.393802e-05 8.654429e-05 8.902430e-06 8.811037e-05 > Transition dipole moment: 16 -> 38 3.963739e-06 -1.267275e-06 2.437684e-07 4.168529e-06 1.007482e-05 -3.221092e-06 6.195976e-07 1.059535e-05 > Transition dipole moment: 16 -> 39 1.724593e-04 1.864511e-05 2.426420e-06 1.734812e-04 4.383478e-04 4.739115e-05 6.167346e-06 4.409453e-04 > Transition dipole moment: 16 -> 40 1.913311e-03 -6.166979e-05 -1.072845e-06 1.914304e-03 4.863151e-03 -1.567490e-04 -2.726900e-06 4.865677e-03 > Transition dipole moment: 16 -> 41 2.598043e-04 8.982384e-06 1.773083e-06 2.599656e-04 6.603568e-04 2.283095e-05 4.506728e-06 6.607667e-04 > Transition dipole moment: 16 -> 42 5.583712e-05 4.762645e-05 5.273116e-06 7.357899e-05 1.419238e-04 1.210544e-04 1.340293e-05 1.870192e-04 > Transition dipole moment: 16 -> 43 -3.677648e-05 -1.386911e-06 -2.359692e-07 3.680338e-05 -9.347652e-05 -3.525176e-06 -5.997739e-07 9.354489e-05 > Transition dipole moment: 16 -> 44 7.869398e-03 -2.467046e-04 -5.569879e-06 7.873266e-03 2.000202e-02 -6.270606e-04 -1.415722e-05 2.001185e-02 > Transition dipole moment: 16 -> 45 -2.442822e-04 8.035836e-06 2.137793e-07 2.444144e-04 -6.209034e-04 2.042506e-05 5.433730e-07 6.212395e-04 > Transition dipole moment: 16 -> 46 6.002812e-05 2.109430e-05 2.415901e-06 6.367246e-05 1.525763e-04 5.361637e-05 6.140610e-06 1.618393e-04 > Transition dipole moment: 16 -> 47 9.238704e-05 -1.095796e-05 -9.419975e-07 9.303940e-05 2.348245e-04 -2.785236e-05 -2.394319e-06 2.364826e-04 > Transition dipole moment: 16 -> 48 7.761881e-04 -2.273631e-05 -1.711827e-07 7.765210e-04 1.972874e-03 -5.778994e-05 -4.351031e-07 1.973720e-03 > Transition dipole moment: 16 -> 49 -5.435853e-05 3.400221e-06 1.846346e-07 5.446508e-05 -1.381656e-04 8.642502e-06 4.692944e-07 1.384365e-04 > Transition dipole moment: 17 -> 18 8.231278e-02 1.733024e-02 5.810052e-03 8.431778e-02 2.092183e-01 4.404907e-02 1.476768e-02 2.143145e-01 > Transition dipole moment: 17 -> 19 3.280359e-05 3.084313e-04 2.257828e-05 3.109916e-04 8.337842e-05 7.839545e-04 5.738828e-05 7.904619e-04 > Transition dipole moment: 17 -> 20 -2.008592e-04 -5.508325e-04 -9.518205e-05 5.939870e-04 -5.105333e-04 -1.400077e-03 -2.419287e-04 1.509765e-03 > Transition dipole moment: 17 -> 21 9.920855e-04 2.504935e-04 3.040544e-05 1.023672e-03 2.521630e-03 6.366911e-04 7.728295e-05 2.601916e-03 > Transition dipole moment: 17 -> 22 2.462561e-04 -3.084935e-04 -1.587948e-06 3.947314e-04 6.259208e-04 -7.841125e-04 -4.036163e-06 1.003307e-03 > Transition dipole moment: 17 -> 23 -2.116266e-05 2.825016e-04 1.299736e-05 2.835912e-04 -5.379013e-05 7.180476e-04 3.303601e-05 7.208170e-04 > Transition dipole moment: 17 -> 24 1.169777e-04 -1.196818e-04 -2.246097e-06 1.673695e-04 2.973278e-04 -3.042008e-04 -5.709009e-06 4.254110e-04 > Transition dipole moment: 17 -> 25 2.371929e-04 -1.549800e-04 -8.124807e-06 2.834525e-04 6.028845e-04 -3.939199e-04 -2.065120e-05 7.204645e-04 > Transition dipole moment: 17 -> 26 3.768860e-03 2.057033e-04 1.288132e-04 3.776667e-03 9.579488e-03 5.228458e-04 3.274106e-04 9.599331e-03 > Transition dipole moment: 17 -> 27 7.580365e-03 8.080075e-04 3.537800e-04 7.631512e-03 1.926737e-02 2.053751e-03 8.992192e-04 1.939737e-02 > Transition dipole moment: 17 -> 28 -1.525149e-03 -2.605966e-04 -1.072375e-04 1.550964e-03 -3.876542e-03 -6.623707e-04 -2.725707e-04 3.942158e-03 > Transition dipole moment: 17 -> 29 3.121998e-03 5.316038e-04 2.284522e-04 3.175164e-03 7.935329e-03 1.351202e-03 5.806678e-04 8.070463e-03 > Transition dipole moment: 17 -> 30 4.868085e-02 7.016258e-03 3.022431e-03 4.927665e-02 1.237344e-01 1.783355e-02 7.682256e-03 1.252488e-01 > Transition dipole moment: 17 -> 31 -3.065010e-04 -1.064351e-04 -2.447998e-05 3.253775e-04 -7.790479e-04 -2.705311e-04 -6.222193e-05 8.270274e-04 > Transition dipole moment: 17 -> 32 -5.601808e-03 -6.818098e-04 -3.252206e-04 5.652511e-03 -1.423838e-02 -1.732988e-03 -8.266284e-04 1.436725e-02 > Transition dipole moment: 17 -> 33 -5.786826e-05 -4.707825e-05 -1.149258e-05 7.547964e-05 -1.470865e-04 -1.196610e-04 -2.921124e-05 1.918501e-04 > Transition dipole moment: 17 -> 34 -5.415577e-03 1.121373e-05 -1.395722e-04 5.417387e-03 -1.376503e-02 2.850246e-05 -3.547572e-04 1.376963e-02 > Transition dipole moment: 17 -> 35 -1.970816e-02 6.779043e-04 -1.079683e-03 1.974935e-02 -5.009315e-02 1.723061e-03 -2.744281e-03 5.019785e-02 > Transition dipole moment: 17 -> 36 -3.522352e-03 -1.002191e-03 -2.580307e-04 3.671230e-03 -8.952927e-03 -2.547315e-03 -6.558488e-04 9.331337e-03 > Transition dipole moment: 17 -> 37 9.729304e-03 8.392496e-03 1.039078e-03 1.289081e-02 2.472943e-02 2.133160e-02 2.641072e-03 3.276518e-02 > Transition dipole moment: 17 -> 38 -7.645898e-03 -5.650346e-03 -7.592020e-04 9.537429e-03 -1.943394e-02 -1.436175e-02 -1.929699e-03 2.424173e-02 > Transition dipole moment: 17 -> 39 2.020253e-02 2.341300e-03 1.260360e-03 2.037676e-02 5.134972e-02 5.950992e-03 3.203516e-03 5.179257e-02 > Transition dipole moment: 17 -> 40 -3.416111e-03 -5.047945e-04 -2.080246e-04 3.459466e-03 -8.682890e-03 -1.283060e-03 -5.287459e-04 8.793088e-03 > Transition dipole moment: 17 -> 41 1.402121e-02 1.738050e-03 8.493064e-04 1.415403e-02 3.563838e-02 4.417682e-03 2.158722e-03 3.597597e-02 > Transition dipole moment: 17 -> 42 4.108068e-02 5.484223e-03 2.560131e-03 4.152413e-02 1.044167e-01 1.393951e-02 6.507206e-03 1.055438e-01 > Transition dipole moment: 17 -> 43 -1.591481e-03 -3.037998e-04 -1.334421e-04 1.625704e-03 -4.045142e-03 -7.721823e-04 -3.391760e-04 4.132128e-03 > Transition dipole moment: 17 -> 44 9.658338e-05 7.778854e-06 4.815594e-06 9.701572e-05 2.454905e-04 1.977188e-05 1.224002e-05 2.465894e-04 > Transition dipole moment: 17 -> 45 4.665853e-04 4.075997e-05 1.877127e-05 4.687383e-04 1.185942e-03 1.036015e-04 4.771183e-05 1.191414e-03 > Transition dipole moment: 17 -> 46 1.892339e-02 2.551765e-03 1.192676e-03 1.913188e-02 4.809848e-02 6.485942e-03 3.031480e-03 4.862840e-02 > Transition dipole moment: 17 -> 47 -6.790946e-03 -8.694993e-04 -4.156026e-04 6.858987e-03 -1.726087e-02 -2.210047e-03 -1.056357e-03 1.743381e-02 > Transition dipole moment: 17 -> 48 6.537473e-04 3.539840e-05 3.996478e-05 6.559236e-04 1.661660e-03 8.997378e-05 1.015804e-04 1.667192e-03 > Transition dipole moment: 17 -> 49 1.401650e-03 3.261926e-04 1.017521e-04 1.442698e-03 3.562640e-03 8.290991e-04 2.586282e-04 3.666974e-03 > Transition dipole moment: 18 -> 19 5.280314e-05 3.350123e-04 2.515540e-05 3.400797e-04 1.342122e-04 8.515164e-04 6.393867e-05 8.643965e-04 > Transition dipole moment: 18 -> 20 -1.894714e-04 -5.412595e-04 -8.190877e-05 5.792843e-04 -4.815883e-04 -1.375745e-03 -2.081914e-04 1.472394e-03 > Transition dipole moment: 18 -> 21 1.122886e-03 2.225005e-04 1.813717e-05 1.144862e-03 2.854093e-03 5.655401e-04 4.610010e-05 2.909949e-03 > Transition dipole moment: 18 -> 22 1.953815e-04 -3.436475e-04 -4.386578e-06 3.953313e-04 4.966105e-04 -8.734651e-04 -1.114957e-05 1.004832e-03 > Transition dipole moment: 18 -> 23 -8.189127e-06 3.074550e-04 1.407318e-05 3.078859e-04 -2.081469e-05 7.814729e-04 3.577046e-05 7.825680e-04 > Transition dipole moment: 18 -> 24 1.065268e-04 -1.348596e-04 -3.970548e-06 1.719036e-04 2.707642e-04 -3.427789e-04 -1.009213e-05 4.369354e-04 > Transition dipole moment: 18 -> 25 1.769763e-04 -1.843483e-04 -1.512513e-05 2.559954e-04 4.498290e-04 -4.685666e-04 -3.844426e-05 6.506756e-04 > Transition dipole moment: 18 -> 26 4.818345e-03 2.499369e-05 8.626299e-05 4.819182e-03 1.224701e-02 6.352763e-05 2.192587e-04 1.224914e-02 > Transition dipole moment: 18 -> 27 5.675701e-03 1.548497e-04 8.255944e-05 5.678413e-03 1.442620e-02 3.935886e-04 2.098452e-04 1.443309e-02 > Transition dipole moment: 18 -> 28 -2.204259e-03 -1.755401e-04 -8.848563e-05 2.213008e-03 -5.602669e-03 -4.461785e-04 -2.249081e-04 5.624905e-03 > Transition dipole moment: 18 -> 29 4.756780e-03 3.504633e-04 1.904741e-04 4.773475e-03 1.209053e-02 8.907889e-04 4.841370e-04 1.213297e-02 > Transition dipole moment: 18 -> 30 6.720438e-02 4.322340e-03 2.392891e-03 6.738574e-02 1.708165e-01 1.098629e-02 6.082125e-03 1.712775e-01 > Transition dipole moment: 18 -> 31 -4.158533e-04 -9.787598e-05 -2.199600e-05 4.277821e-04 -1.056994e-03 -2.487760e-04 -5.590827e-05 1.087314e-03 > Transition dipole moment: 18 -> 32 -7.215425e-03 -4.427570e-04 -2.799516e-04 7.234415e-03 -1.833978e-02 -1.125376e-03 -7.115662e-04 1.838805e-02 > Transition dipole moment: 18 -> 33 -6.270445e-05 -5.032090e-05 -1.235792e-05 8.134346e-05 -1.593788e-04 -1.279030e-04 -3.141070e-05 2.067545e-04 > Transition dipole moment: 18 -> 34 -4.898686e-03 -6.793488e-05 -2.049271e-04 4.903441e-03 -1.245122e-02 -1.726733e-04 -5.208729e-04 1.246331e-02 > Transition dipole moment: 18 -> 35 -1.803050e-02 5.970418e-04 -1.330857e-03 1.808941e-02 -4.582898e-02 1.517529e-03 -3.382701e-03 4.597870e-02 > Transition dipole moment: 18 -> 36 -3.304956e-03 -1.095591e-03 -3.035840e-04 3.495028e-03 -8.400362e-03 -2.784716e-03 -7.716338e-04 8.883476e-03 > Transition dipole moment: 18 -> 37 9.243918e-03 9.105231e-03 1.181330e-03 1.302885e-02 2.349570e-02 2.314319e-02 3.002643e-03 3.311603e-02 > Transition dipole moment: 18 -> 38 -7.285846e-03 -6.135685e-03 -8.672021e-04 9.564634e-03 -1.851878e-02 -1.559536e-02 -2.204208e-03 2.431088e-02 > Transition dipole moment: 18 -> 39 2.043754e-02 2.555183e-03 1.501485e-03 2.065131e-02 5.194707e-02 6.494628e-03 3.816395e-03 5.249041e-02 > Transition dipole moment: 18 -> 40 -3.428936e-03 -5.203955e-04 -2.344167e-04 3.476113e-03 -8.715487e-03 -1.322714e-03 -5.958278e-04 8.835401e-03 > Transition dipole moment: 18 -> 41 1.427132e-02 1.753482e-03 9.514974e-04 1.441009e-02 3.627409e-02 4.456908e-03 2.418466e-03 3.662680e-02 > Transition dipole moment: 18 -> 42 4.214000e-02 5.468041e-03 2.831845e-03 4.258754e-02 1.071092e-01 1.389838e-02 7.197834e-03 1.082467e-01 > Transition dipole moment: 18 -> 43 -3.381686e-03 -3.171246e-04 -1.753555e-04 3.401047e-03 -8.595391e-03 -8.060504e-04 -4.457094e-04 8.644601e-03 > Transition dipole moment: 18 -> 44 1.081748e-04 6.364982e-06 4.974110e-06 1.084760e-04 2.749529e-04 1.617817e-05 1.264293e-05 2.757185e-04 > Transition dipole moment: 18 -> 45 3.965587e-04 3.618705e-05 1.872271e-05 3.986462e-04 1.007952e-03 9.197833e-05 4.758839e-05 1.013258e-03 > Transition dipole moment: 18 -> 46 1.738142e-02 2.948399e-03 1.467049e-03 1.769065e-02 4.417918e-02 7.494085e-03 3.728868e-03 4.496517e-02 > Transition dipole moment: 18 -> 47 -6.802936e-03 -8.427058e-04 -4.481086e-04 6.869563e-03 -1.729134e-02 -2.141945e-03 -1.138979e-03 1.746069e-02 > Transition dipole moment: 18 -> 48 6.720908e-04 2.779885e-05 4.306461e-05 6.740426e-04 1.708285e-03 7.065764e-05 1.094593e-04 1.713246e-03 > Transition dipole moment: 18 -> 49 1.423215e-03 3.298875e-04 1.091216e-04 1.465017e-03 3.617452e-03 8.384905e-04 2.773596e-04 3.723702e-03 > Transition dipole moment: 19 -> 20 -7.592110e-06 -1.314861e-06 1.323622e-06 7.817990e-06 -1.929722e-05 -3.342045e-06 3.364313e-06 1.987135e-05 > Transition dipole moment: 19 -> 21 7.840753e-05 -2.726070e-05 -9.338960e-06 8.353504e-05 1.992921e-04 -6.928981e-05 -2.373727e-05 2.123249e-04 > Transition dipole moment: 19 -> 22 1.398313e-06 1.340205e-06 3.472016e-08 1.937172e-06 3.554158e-06 3.406462e-06 8.824986e-08 4.923800e-06 > Transition dipole moment: 19 -> 23 6.425914e-06 -3.036680e-07 -2.179994e-07 6.436778e-06 1.633305e-05 -7.718472e-07 -5.540994e-07 1.636066e-05 > Transition dipole moment: 19 -> 24 2.564590e-07 2.725855e-07 4.829980e-08 3.773685e-07 6.518539e-07 6.928435e-07 1.227659e-07 9.591752e-07 > Transition dipole moment: 19 -> 25 -4.565106e-06 2.983643e-06 7.596532e-07 5.506305e-06 -1.160334e-05 7.583665e-06 1.930846e-06 1.399563e-05 > Transition dipole moment: 19 -> 26 -4.365831e-05 3.084109e-05 7.591587e-06 5.398938e-05 -1.109684e-04 7.839026e-05 1.929589e-05 1.372273e-04 > Transition dipole moment: 19 -> 27 -1.643736e-05 2.316860e-05 2.096600e-06 2.848450e-05 -4.177962e-05 5.888871e-05 5.329026e-06 7.240038e-05 > Transition dipole moment: 19 -> 28 3.069902e-06 -6.881204e-06 -5.643714e-07 7.556043e-06 7.802914e-06 -1.749028e-05 -1.434489e-06 1.920555e-05 > Transition dipole moment: 19 -> 29 -1.948571e-06 1.584914e-05 1.705800e-06 1.605933e-05 -4.952775e-06 4.028450e-05 4.335712e-06 4.081874e-05 > Transition dipole moment: 19 -> 30 -3.974655e-05 2.070438e-04 2.136310e-05 2.119040e-04 -1.010257e-04 5.262530e-04 5.429959e-05 5.386064e-04 > Transition dipole moment: 19 -> 31 -1.814698e-04 1.298418e-05 2.092190e-06 1.819458e-04 -4.612504e-04 3.300250e-05 5.317817e-06 4.624601e-04 > Transition dipole moment: 19 -> 32 3.977459e-06 -2.158177e-05 -3.392812e-06 2.220595e-05 1.010969e-05 -5.485540e-05 -8.623670e-06 5.644190e-05 > Transition dipole moment: 19 -> 33 -3.367339e-04 8.908347e-05 2.562234e-05 3.492594e-04 -8.558924e-04 2.264276e-04 6.512550e-05 8.877289e-04 > Transition dipole moment: 19 -> 34 5.455381e-06 -1.747252e-05 -4.061907e-06 1.874964e-05 1.386620e-05 -4.441072e-05 -1.032434e-05 4.765685e-05 > Transition dipole moment: 19 -> 35 5.902110e-06 -8.464996e-05 -6.450219e-06 8.510027e-05 1.500167e-05 -2.151588e-04 -1.639482e-05 2.163033e-04 > Transition dipole moment: 19 -> 36 -8.523110e-06 -1.113864e-05 -1.412825e-06 1.409641e-05 -2.166359e-05 -2.831161e-05 -3.591043e-06 3.582951e-05 > Transition dipole moment: 19 -> 37 4.487104e-05 6.418363e-05 7.089270e-06 7.863337e-05 1.140508e-04 1.631386e-04 1.801913e-05 1.998661e-04 > Transition dipole moment: 19 -> 38 2.776886e-05 8.649371e-06 1.867106e-06 2.914459e-05 7.058141e-05 2.198451e-05 4.745710e-06 7.407817e-05 > Transition dipole moment: 19 -> 39 -5.164927e-06 8.738234e-05 8.630149e-06 8.795925e-05 -1.312794e-05 2.221038e-04 2.193565e-05 2.235702e-04 > Transition dipole moment: 19 -> 40 -2.647970e-06 -7.181878e-06 1.175356e-06 7.744197e-06 -6.730471e-06 -1.825452e-05 2.987459e-06 1.968379e-05 > Transition dipole moment: 19 -> 41 4.207046e-07 5.839164e-05 5.623305e-06 5.866330e-05 1.069325e-06 1.484168e-04 1.429302e-05 1.491073e-04 > Transition dipole moment: 19 -> 42 8.999161e-07 1.636033e-04 1.390345e-05 1.641955e-04 2.287359e-06 4.158382e-04 3.533904e-05 4.173433e-04 > Transition dipole moment: 19 -> 43 -3.252362e-06 -8.619774e-06 -7.913296e-07 9.246867e-06 -8.266681e-06 -2.190928e-05 -2.011360e-06 2.350320e-05 > Transition dipole moment: 19 -> 44 3.244551e-07 5.163255e-07 1.089201e-07 6.194568e-07 8.246829e-07 1.312369e-06 2.768473e-07 1.574502e-06 > Transition dipole moment: 19 -> 45 -1.054013e-07 1.154983e-06 8.918859e-08 1.163206e-06 -2.679035e-07 2.935673e-06 2.266948e-07 2.956576e-06 > Transition dipole moment: 19 -> 46 3.816944e-06 7.616422e-05 6.429551e-06 7.653037e-05 9.701705e-06 1.935902e-04 1.634229e-05 1.945208e-04 > Transition dipole moment: 19 -> 47 -1.850112e-06 -2.559155e-05 -1.841672e-06 2.572434e-05 -4.702517e-06 -6.504723e-05 -4.681065e-06 6.538477e-05 > Transition dipole moment: 19 -> 48 -1.179838e-06 5.153284e-06 1.165810e-06 5.413637e-06 -2.998849e-06 1.309834e-05 2.963194e-06 1.376010e-05 > Transition dipole moment: 19 -> 49 4.406732e-07 4.326764e-06 9.908553e-08 4.350276e-06 1.120080e-06 1.099754e-05 2.518503e-07 1.105730e-05 > Transition dipole moment: 20 -> 21 1.673987e-05 -6.751326e-05 -2.298525e-06 6.959559e-05 4.254851e-05 -1.716016e-04 -5.842268e-06 1.768944e-04 > Transition dipole moment: 20 -> 22 -4.640544e-06 1.494599e-06 4.555760e-07 4.896532e-06 -1.179509e-05 3.798893e-06 1.157959e-06 1.244574e-05 > Transition dipole moment: 20 -> 23 6.450225e-07 -1.246460e-06 -7.668978e-08 1.405560e-06 1.639484e-06 -3.168187e-06 -1.949260e-07 3.572578e-06 > Transition dipole moment: 20 -> 24 6.896864e-07 4.624318e-07 -1.727440e-09 8.303694e-07 1.753008e-06 1.175385e-06 -4.390715e-09 2.110589e-06 > Transition dipole moment: 20 -> 25 -5.356289e-07 1.697213e-06 2.698770e-07 1.800073e-06 -1.361433e-06 4.313885e-06 6.859591e-07 4.575330e-06 > Transition dipole moment: 20 -> 26 -4.355664e-06 -1.337957e-05 -2.830920e-06 1.435266e-05 -1.107100e-05 -3.400749e-05 -7.195483e-06 3.648084e-05 > Transition dipole moment: 20 -> 27 -1.943036e-04 -1.811971e-05 -1.716738e-06 1.951542e-04 -4.938705e-04 -4.605571e-05 -4.363513e-06 4.960325e-04 > Transition dipole moment: 20 -> 28 1.908309e-05 5.215775e-06 3.192190e-07 1.978562e-05 4.850439e-05 1.325718e-05 8.113739e-07 5.029003e-05 > Transition dipole moment: 20 -> 29 -3.866759e-05 -1.345931e-05 -6.358939e-07 4.094802e-05 -9.828324e-05 -3.421016e-05 -1.616282e-06 1.040795e-04 > Transition dipole moment: 20 -> 30 -5.043703e-04 -1.503446e-04 -2.749476e-06 5.263083e-04 -1.281982e-03 -3.821379e-04 -6.988474e-06 1.337743e-03 > Transition dipole moment: 20 -> 31 9.573942e-06 2.980990e-06 -1.104908e-06 1.008799e-05 2.433454e-05 7.576921e-06 -2.808397e-06 2.564111e-05 > Transition dipole moment: 20 -> 32 -1.288669e-04 2.978750e-05 6.219083e-06 1.324109e-04 -3.275469e-04 7.571229e-05 1.580734e-05 3.365549e-04 > Transition dipole moment: 20 -> 33 1.207459e-05 -3.752197e-07 -2.957504e-06 1.243718e-05 3.069055e-05 -9.537137e-07 -7.517226e-06 3.161215e-05 > Transition dipole moment: 20 -> 34 -3.076361e-04 9.684074e-05 3.143846e-05 3.240471e-04 -7.819332e-04 2.461447e-04 7.990860e-05 8.236456e-04 > Transition dipole moment: 20 -> 35 1.011708e-04 7.317609e-05 7.456892e-06 1.250835e-04 2.571505e-04 1.859951e-04 1.895353e-05 3.179305e-04 > Transition dipole moment: 20 -> 36 3.159656e-05 2.106420e-06 1.137782e-06 3.168713e-05 8.031046e-05 5.353988e-06 2.891953e-06 8.054067e-05 > Transition dipole moment: 20 -> 37 -5.301213e-05 -7.309808e-05 -7.045016e-06 9.057178e-05 -1.347434e-04 -1.857968e-04 -1.790665e-05 2.302105e-04 > Transition dipole moment: 20 -> 38 5.878686e-05 7.129725e-05 7.409651e-06 9.270435e-05 1.494213e-04 1.812196e-04 1.883346e-05 2.356310e-04 > Transition dipole moment: 20 -> 39 -8.584144e-05 -7.483556e-05 -4.987236e-06 1.139912e-04 -2.181872e-04 -1.902131e-04 -1.267629e-05 2.897367e-04 > Transition dipole moment: 20 -> 40 7.545368e-06 1.147903e-05 3.644207e-06 1.421200e-05 1.917842e-05 2.917680e-05 9.262652e-06 3.612331e-05 > Transition dipole moment: 20 -> 41 -2.752388e-05 -8.491720e-05 -1.443871e-05 9.042661e-05 -6.995875e-05 -2.158380e-04 -3.669954e-05 2.298416e-04 > Transition dipole moment: 20 -> 42 -1.160380e-04 -2.195661e-04 -3.260106e-05 2.504734e-04 -2.949393e-04 -5.580816e-04 -8.286365e-05 6.366401e-04 > Transition dipole moment: 20 -> 43 -3.285509e-05 1.205208e-05 1.552317e-06 3.503027e-05 -8.350933e-05 3.063334e-05 3.945597e-06 8.903807e-05 > Transition dipole moment: 20 -> 44 7.464592e-08 -3.627650e-07 -1.666127e-08 3.707399e-07 1.897310e-07 -9.220570e-07 -4.234872e-08 9.423271e-07 > Transition dipole moment: 20 -> 45 -2.411874e-07 -1.151893e-06 -9.953228e-08 1.181073e-06 -6.130373e-07 -2.927819e-06 -2.529859e-07 3.001990e-06 > Transition dipole moment: 20 -> 46 -1.715263e-05 -1.064143e-04 -1.645302e-05 1.090363e-04 -4.359766e-05 -2.704783e-04 -4.181941e-05 2.771428e-04 > Transition dipole moment: 20 -> 47 1.409634e-05 4.334594e-05 7.941550e-06 4.626711e-05 3.582932e-05 1.101744e-04 2.018541e-05 1.175993e-04 > Transition dipole moment: 20 -> 48 -1.937882e-06 -5.318979e-06 -4.059570e-07 5.675537e-06 -4.925604e-06 -1.351950e-05 -1.031840e-06 1.442578e-05 > Transition dipole moment: 20 -> 49 -7.173259e-06 -5.598180e-06 -3.063890e-07 9.104347e-06 -1.823261e-05 -1.422916e-05 -7.787632e-07 2.314095e-05 > Transition dipole moment: 21 -> 22 3.955583e-05 3.804915e-04 -5.289520e-06 3.825786e-04 1.005409e-04 9.671131e-04 -1.344462e-05 9.724181e-04 > Transition dipole moment: 21 -> 23 8.970996e-04 -2.855590e-03 -1.309119e-04 2.996050e-03 2.280200e-03 -7.258186e-03 -3.327450e-04 7.615202e-03 > Transition dipole moment: 21 -> 24 1.253597e-03 -3.722308e-03 -1.849293e-04 3.932084e-03 3.186328e-03 -9.461166e-03 -4.700436e-04 9.994363e-03 > Transition dipole moment: 21 -> 25 -6.940035e-04 4.171284e-03 1.505435e-04 4.231302e-03 -1.763981e-03 1.060235e-02 3.826435e-04 1.075490e-02 > Transition dipole moment: 21 -> 26 2.943822e-03 1.264045e-02 3.446090e-04 1.298329e-02 7.482451e-03 3.212884e-02 8.759089e-04 3.300025e-02 > Transition dipole moment: 21 -> 27 2.009505e-04 1.428608e-03 -4.954018e-05 1.443522e-03 5.107653e-04 3.631161e-03 -1.259186e-04 3.669069e-03 > Transition dipole moment: 21 -> 28 7.086150e-04 -4.795336e-03 -1.563863e-04 4.849932e-03 1.801120e-03 -1.218853e-02 -3.974945e-04 1.232730e-02 > Transition dipole moment: 21 -> 29 1.860025e-03 -4.375397e-03 -3.481878e-04 4.767077e-03 4.727712e-03 -1.112115e-02 -8.850054e-04 1.211670e-02 > Transition dipole moment: 21 -> 30 7.489639e-03 1.239830e-02 -1.385094e-03 1.455098e-02 1.903677e-02 3.151333e-02 -3.520557e-03 3.698490e-02 > Transition dipole moment: 21 -> 31 -6.212155e-04 2.439502e-03 1.285309e-04 2.520634e-03 -1.578973e-03 6.200596e-03 3.266929e-04 6.406814e-03 > Transition dipole moment: 21 -> 32 -9.732366e-04 -3.323976e-04 1.745984e-04 1.043150e-03 -2.473721e-03 -8.448707e-04 4.437850e-04 2.651424e-03 > Transition dipole moment: 21 -> 33 5.793959e-06 -1.006898e-03 -1.812286e-05 1.007077e-03 1.472678e-05 -2.559279e-03 -4.606371e-05 2.559736e-03 > Transition dipole moment: 21 -> 34 -6.311289e-04 -6.346377e-04 1.037652e-04 9.010305e-04 -1.604170e-03 -1.613089e-03 2.637449e-04 2.290192e-03 > Transition dipole moment: 21 -> 35 -1.854286e-03 -1.203801e-03 3.113322e-04 2.232587e-03 -4.713127e-03 -3.059758e-03 7.913278e-04 5.674670e-03 > Transition dipole moment: 21 -> 36 -1.548025e-03 3.587102e-03 2.343624e-04 3.913900e-03 -3.934688e-03 9.117507e-03 5.956899e-04 9.948143e-03 > Transition dipole moment: 21 -> 37 4.855053e-04 2.300412e-03 -7.148599e-05 2.352174e-03 1.234032e-03 5.847066e-03 -1.816993e-04 5.978631e-03 > Transition dipole moment: 21 -> 38 -5.259032e-04 -1.222397e-03 9.460792e-05 1.334084e-03 -1.336713e-03 -3.107025e-03 2.404694e-04 3.390904e-03 > Transition dipole moment: 21 -> 39 3.562360e-03 3.826941e-03 -6.328126e-04 5.266530e-03 9.054619e-03 9.727115e-03 -1.608449e-03 1.338619e-02 > Transition dipole moment: 21 -> 40 1.667782e-02 -5.475586e-02 -2.495780e-03 5.729383e-02 4.239081e-02 -1.391756e-01 -6.343642e-03 1.456264e-01 > Transition dipole moment: 21 -> 41 1.541287e-03 -2.878125e-03 -3.687399e-04 3.285595e-03 3.917561e-03 -7.315465e-03 -9.372436e-04 8.351152e-03 > Transition dipole moment: 21 -> 42 3.857306e-03 1.450833e-03 -5.924369e-04 4.163497e-03 9.804297e-03 3.687650e-03 -1.505825e-03 1.058256e-02 > Transition dipole moment: 21 -> 43 -2.239850e-04 -2.301438e-04 3.882689e-05 3.234856e-04 -5.693131e-04 -5.849672e-04 9.868814e-05 8.222186e-04 > Transition dipole moment: 21 -> 44 1.703489e-05 -4.447741e-04 -2.243592e-05 4.456653e-04 4.329838e-05 -1.130503e-03 -5.702643e-05 1.132768e-03 > Transition dipole moment: 21 -> 45 5.217769e-06 3.893317e-04 1.164186e-05 3.895406e-04 1.326225e-05 9.895826e-04 2.959066e-05 9.901137e-04 > Transition dipole moment: 21 -> 46 1.378322e-03 1.721138e-03 -2.298493e-04 2.216962e-03 3.503347e-03 4.374698e-03 -5.842188e-04 5.634956e-03 > Transition dipole moment: 21 -> 47 3.520950e-04 -1.289478e-03 -5.653138e-05 1.337879e-03 8.949364e-04 -3.277526e-03 -1.436885e-04 3.400549e-03 > Transition dipole moment: 21 -> 48 4.389201e-03 -1.415028e-02 -6.622761e-04 1.483018e-02 1.115624e-02 -3.596644e-02 -1.683338e-03 3.769456e-02 > Transition dipole moment: 21 -> 49 1.973625e-04 2.130114e-04 2.739720e-06 2.904020e-04 5.016454e-04 5.414211e-04 6.963676e-06 7.381283e-04 > Transition dipole moment: 22 -> 23 -1.301010e-06 7.863572e-06 5.870428e-07 7.992059e-06 -3.306838e-06 1.998721e-05 1.492114e-06 2.031379e-05 > Transition dipole moment: 22 -> 24 1.433385e-05 8.740409e-06 -5.423675e-07 1.679726e-05 3.643301e-05 2.221591e-05 -1.378561e-06 4.269439e-05 > Transition dipole moment: 22 -> 25 9.579330e-05 5.805221e-05 7.470980e-07 1.120133e-04 2.434823e-04 1.475540e-04 1.898934e-06 2.847094e-04 > Transition dipole moment: 22 -> 26 1.130012e-03 1.195710e-03 7.631534e-05 1.646959e-03 2.872205e-03 3.039193e-03 1.939743e-04 4.186154e-03 > Transition dipole moment: 22 -> 27 1.131811e-04 -1.040371e-04 -1.890486e-05 1.548905e-04 2.876778e-04 -2.644359e-04 -4.805137e-05 3.936925e-04 > Transition dipole moment: 22 -> 28 -5.738604e-05 4.103376e-05 9.487717e-06 7.118247e-05 -1.458608e-04 1.042974e-04 2.411538e-05 1.809278e-04 > Transition dipole moment: 22 -> 29 1.339595e-04 -6.634578e-05 -1.966196e-05 1.507763e-04 3.404911e-04 -1.686342e-04 -4.997573e-05 3.832352e-04 > Transition dipole moment: 22 -> 30 1.634451e-03 -1.234650e-03 -2.894790e-04 2.068716e-03 4.154360e-03 -3.138168e-03 -7.357823e-04 5.258154e-03 > Transition dipole moment: 22 -> 31 -7.524236e-06 7.748393e-06 1.917797e-06 1.096949e-05 -1.912470e-05 1.969446e-05 4.874556e-06 2.788166e-05 > Transition dipole moment: 22 -> 32 -1.658566e-04 1.108165e-04 2.697408e-05 2.012866e-04 -4.215655e-04 2.816675e-04 6.856128e-05 5.116197e-04 > Transition dipole moment: 22 -> 33 -9.005789e-06 2.312954e-06 6.555856e-07 9.321147e-06 -2.289044e-05 5.878943e-06 1.666333e-06 2.369200e-05 > Transition dipole moment: 22 -> 34 -1.098733e-04 8.513543e-05 1.852313e-05 1.402259e-04 -2.792702e-04 2.163927e-04 4.708112e-05 3.564187e-04 > Transition dipole moment: 22 -> 35 -3.576187e-04 2.879311e-04 5.487618e-05 4.623925e-04 -9.089763e-04 7.318480e-04 1.394814e-04 1.175285e-03 > Transition dipole moment: 22 -> 36 -5.146100e-05 2.747177e-05 9.118446e-06 5.904303e-05 -1.308008e-04 6.982629e-05 2.317678e-05 1.500724e-04 > Transition dipole moment: 22 -> 37 1.588596e-04 -9.520890e-05 -2.528268e-05 1.869233e-04 4.037809e-04 -2.419969e-04 -6.426218e-05 4.751118e-04 > Transition dipole moment: 22 -> 38 -1.326987e-04 7.636824e-05 2.041089e-05 1.544592e-04 -3.372864e-04 1.941087e-04 5.187931e-05 3.925962e-04 > Transition dipole moment: 22 -> 39 6.767509e-04 -4.904626e-04 -1.176333e-04 8.440278e-04 1.720130e-03 -1.246632e-03 -2.989942e-04 2.145305e-03 > Transition dipole moment: 22 -> 40 -5.055573e-05 1.142210e-04 9.874906e-06 1.252990e-04 -1.284999e-04 2.903210e-04 2.509951e-05 3.184784e-04 > Transition dipole moment: 22 -> 41 7.478412e-05 -3.787949e-04 -5.176820e-05 3.895615e-04 1.900823e-04 -9.628008e-04 -1.315817e-04 9.901669e-04 > Transition dipole moment: 22 -> 42 6.520985e-04 -4.538800e-04 -9.347107e-05 7.999852e-04 1.657469e-03 -1.153648e-03 -2.375798e-04 2.033360e-03 > Transition dipole moment: 22 -> 43 -3.805043e-05 3.355619e-05 7.244256e-06 5.124775e-05 -9.671457e-05 8.529133e-05 1.841307e-05 1.302588e-04 > Transition dipole moment: 22 -> 44 2.410300e-06 -8.695698e-07 -2.508457e-07 2.574611e-06 6.126374e-06 -2.210227e-06 -6.375864e-07 6.544010e-06 > Transition dipole moment: 22 -> 45 4.638259e-06 -6.465283e-06 -1.074617e-06 8.029204e-06 1.178928e-05 -1.643311e-05 -2.731406e-06 2.040821e-05 > Transition dipole moment: 22 -> 46 2.845400e-04 -2.394137e-04 -4.601879e-05 3.746995e-04 7.232288e-04 -6.085291e-04 -1.169681e-04 9.523912e-04 > Transition dipole moment: 22 -> 47 -1.412372e-05 4.357844e-05 1.949073e-06 4.585149e-05 -3.589892e-05 1.107654e-04 4.954049e-06 1.165429e-04 > Transition dipole moment: 22 -> 48 1.920120e-06 1.023930e-05 -4.111597e-07 1.042589e-05 4.880460e-06 2.602572e-05 -1.045064e-06 2.649998e-05 > Transition dipole moment: 22 -> 49 4.658916e-05 4.448225e-05 3.366084e-06 6.450234e-05 1.184179e-04 1.130626e-04 8.555734e-06 1.639486e-04 > Transition dipole moment: 23 -> 24 6.679595e-06 -2.656397e-05 -9.892430e-07 2.740876e-05 1.697784e-05 -6.751889e-05 -2.514405e-06 6.966613e-05 > Transition dipole moment: 23 -> 25 -7.739991e-07 6.248330e-05 4.931383e-06 6.268238e-05 -1.967310e-06 1.588167e-04 1.253433e-05 1.593227e-04 > Transition dipole moment: 23 -> 26 1.745958e-04 5.331776e-04 5.205336e-05 5.634462e-04 4.437782e-04 1.355203e-03 1.323065e-04 1.432138e-03 > Transition dipole moment: 23 -> 27 -1.420468e-05 2.751284e-05 1.363061e-06 3.099334e-05 -3.610469e-05 6.993067e-05 3.464557e-06 7.877722e-05 > Transition dipole moment: 23 -> 28 1.466212e-05 -4.846567e-05 -2.621500e-06 5.070277e-05 3.726740e-05 -1.231875e-04 -6.663191e-06 1.288736e-04 > Transition dipole moment: 23 -> 29 -4.253193e-06 -1.458872e-05 2.712425e-07 1.519848e-05 -1.081054e-05 -3.708083e-05 6.894297e-07 3.863070e-05 > Transition dipole moment: 23 -> 30 -1.736085e-04 3.048612e-04 2.173138e-05 3.515004e-04 -4.412688e-04 7.748802e-04 5.523567e-05 8.934251e-04 > Transition dipole moment: 23 -> 31 -2.223484e-07 1.973467e-05 1.034674e-06 1.976302e-05 -5.651533e-07 5.016053e-05 2.629880e-06 5.023260e-05 > Transition dipole moment: 23 -> 32 1.367523e-05 -2.885702e-05 -2.244612e-06 3.201215e-05 3.475898e-05 -7.334724e-05 -5.705237e-06 8.136678e-05 > Transition dipole moment: 23 -> 33 -1.169265e-05 -5.868317e-06 6.578744e-07 1.309916e-05 -2.971975e-05 -1.491578e-05 1.672150e-06 3.329474e-05 > Transition dipole moment: 23 -> 34 1.087614e-05 -2.405532e-05 -1.563640e-06 2.644606e-05 2.764440e-05 -6.114255e-05 -3.974376e-06 6.721919e-05 > Transition dipole moment: 23 -> 35 4.268005e-05 -9.804069e-05 -5.805411e-06 1.070853e-04 1.084819e-04 -2.491946e-04 -1.475589e-05 2.721838e-04 > Transition dipole moment: 23 -> 36 -1.036154e-05 2.048334e-05 5.123101e-07 2.296064e-05 -2.633640e-05 5.206347e-05 1.302163e-06 5.836015e-05 > Transition dipole moment: 23 -> 37 6.873368e-06 6.203559e-05 5.328800e-06 6.264227e-05 1.747036e-05 1.576788e-04 1.354446e-05 1.592208e-04 > Transition dipole moment: 23 -> 38 2.216832e-05 -1.889694e-05 -5.816800e-07 2.913532e-05 5.634626e-05 -4.803123e-05 -1.478483e-06 7.405461e-05 > Transition dipole moment: 23 -> 39 -6.326005e-05 1.270094e-04 9.423505e-06 1.422041e-04 -1.607910e-04 3.228257e-04 2.395217e-05 3.614469e-04 > Transition dipole moment: 23 -> 40 1.418528e-04 -4.584193e-04 -2.108285e-05 4.803280e-04 3.605540e-04 -1.165186e-03 -5.358726e-05 1.220872e-03 > Transition dipole moment: 23 -> 41 -4.223500e-05 -3.108470e-05 -4.466906e-06 5.263085e-05 -1.073507e-04 -7.900944e-05 -1.135374e-05 1.337743e-04 > Transition dipole moment: 23 -> 42 -4.380586e-05 1.897146e-04 1.235877e-05 1.950982e-04 -1.113434e-04 4.822065e-04 3.141288e-05 4.958903e-04 > Transition dipole moment: 23 -> 43 3.375984e-06 -1.079990e-05 -7.098512e-07 1.133751e-05 8.580898e-06 -2.745062e-05 -1.804262e-06 2.881707e-05 > Transition dipole moment: 23 -> 44 3.258251e-08 -3.386808e-06 -1.513669e-07 3.390345e-06 8.281648e-08 -8.608409e-06 -3.847365e-07 8.617400e-06 > Transition dipole moment: 23 -> 45 3.628457e-07 3.880807e-06 1.728898e-07 3.901565e-06 9.222618e-07 9.864029e-06 4.394420e-07 9.916791e-06 > Transition dipole moment: 23 -> 46 -2.724099e-05 8.937974e-05 5.309836e-06 9.358955e-05 -6.923971e-05 2.271807e-04 1.349626e-05 2.378810e-04 > Transition dipole moment: 23 -> 47 6.363963e-06 -3.104820e-05 -1.163826e-06 3.171506e-05 1.617558e-05 -7.891666e-05 -2.958151e-06 8.061166e-05 > Transition dipole moment: 23 -> 48 3.427723e-05 -1.137936e-04 -5.236630e-06 1.189594e-04 8.712404e-05 -2.892346e-04 -1.331019e-05 3.023647e-04 > Transition dipole moment: 23 -> 49 7.281544e-06 2.319164e-05 2.125909e-06 2.440067e-05 1.850784e-05 5.894728e-05 5.403523e-06 6.202032e-05 > Transition dipole moment: 24 -> 25 9.091185e-05 1.802292e-04 1.257425e-05 2.022515e-04 2.310749e-04 4.580971e-04 3.196056e-05 5.140720e-04 > Transition dipole moment: 24 -> 26 1.409412e-03 2.388174e-03 2.097984e-04 2.780977e-03 3.582370e-03 6.070133e-03 5.332543e-04 7.068539e-03 > Transition dipole moment: 24 -> 27 3.457038e-05 -7.220659e-05 -1.411394e-05 8.129026e-05 8.786917e-05 -1.835309e-04 -3.587406e-05 2.066193e-04 > Transition dipole moment: 24 -> 28 1.637198e-05 -3.424401e-05 3.115139e-06 3.808409e-05 4.161343e-05 -8.703960e-05 7.917895e-06 9.680012e-05 > Transition dipole moment: 24 -> 29 9.602630e-05 -7.684754e-05 -1.343889e-05 1.237223e-04 2.440746e-04 -1.953270e-04 -3.415825e-05 3.144707e-04 > Transition dipole moment: 24 -> 30 7.587670e-04 -7.210831e-04 -1.887455e-04 1.063632e-03 1.928594e-03 -1.832811e-03 -4.797434e-04 2.703483e-03 > Transition dipole moment: 24 -> 31 -8.531764e-06 3.732627e-05 3.001069e-06 3.840635e-05 -2.168559e-05 9.487394e-05 7.627957e-06 9.761923e-05 > Transition dipole moment: 24 -> 32 -8.654738e-05 6.109174e-05 1.686124e-05 1.072705e-04 -2.199816e-04 1.552797e-04 4.285700e-05 2.726544e-04 > Transition dipole moment: 24 -> 33 -3.043673e-07 -1.345379e-05 -5.275111e-07 1.346757e-05 -7.736247e-07 -3.419614e-05 -1.340800e-06 3.423115e-05 > Transition dipole moment: 24 -> 34 -6.010707e-05 5.003721e-05 1.286407e-05 7.925949e-05 -1.527770e-04 1.271819e-04 3.269720e-05 2.014576e-04 > Transition dipole moment: 24 -> 35 -1.658431e-04 1.515130e-04 3.485476e-05 2.273213e-04 -4.215312e-04 3.851077e-04 8.859198e-05 5.777933e-04 > Transition dipole moment: 24 -> 36 -7.540926e-05 1.044618e-04 9.929440e-06 1.292185e-04 -1.916713e-04 2.655155e-04 2.523813e-05 3.284407e-04 > Transition dipole moment: 24 -> 37 7.469332e-05 -3.013033e-05 -1.481441e-05 8.189259e-05 1.898515e-04 -7.658368e-05 -3.765447e-05 2.081502e-04 > Transition dipole moment: 24 -> 38 -6.811455e-05 2.441327e-05 1.166846e-05 7.329224e-05 -1.731299e-04 6.205236e-05 2.965828e-05 1.862903e-04 > Transition dipole moment: 24 -> 39 3.360375e-04 -2.715305e-04 -7.454315e-05 4.384138e-04 8.541222e-04 -6.901618e-04 -1.894698e-04 1.114337e-03 > Transition dipole moment: 24 -> 40 1.746658e-04 -5.401289e-04 -2.105972e-05 5.680589e-04 4.439562e-04 -1.372871e-03 -5.352847e-05 1.443862e-03 > Transition dipole moment: 24 -> 41 -8.620433e-05 -4.967079e-04 -5.919347e-05 5.075961e-04 -2.191096e-04 -1.262506e-03 -1.504548e-04 1.290181e-03 > Transition dipole moment: 24 -> 42 3.549088e-04 -2.012259e-04 -5.525469e-05 4.117101e-04 9.020883e-04 -5.114654e-04 -1.404434e-04 1.046463e-03 > Transition dipole moment: 24 -> 43 -1.920406e-05 1.823925e-05 4.622307e-06 2.688553e-05 -4.881186e-05 4.635956e-05 1.174874e-05 6.833622e-05 > Transition dipole moment: 24 -> 44 1.241814e-05 -6.153087e-06 -4.294250e-07 1.386561e-05 3.156377e-05 -1.563959e-05 -1.091490e-06 3.524287e-05 > Transition dipole moment: 24 -> 45 1.223579e-06 -1.399013e-06 -6.855541e-07 1.981001e-06 3.110027e-06 -3.555937e-06 -1.742505e-06 5.035204e-06 > Transition dipole moment: 24 -> 46 1.354511e-04 -1.278428e-04 -2.972205e-05 1.886112e-04 3.442825e-04 -3.249441e-04 -7.554593e-05 4.794020e-04 > Transition dipole moment: 24 -> 47 6.466655e-06 1.943467e-05 2.025853e-06 2.058223e-05 1.643660e-05 4.939802e-05 5.149206e-06 5.231482e-05 > Transition dipole moment: 24 -> 48 5.067898e-05 -1.560543e-04 -7.888514e-06 1.642666e-04 1.288131e-04 -3.966505e-04 -2.005061e-05 4.175242e-04 > Transition dipole moment: 24 -> 49 5.730441e-05 9.124429e-05 8.469493e-06 1.080789e-04 1.456533e-04 2.319199e-04 2.152731e-05 2.747092e-04 > Transition dipole moment: 25 -> 26 1.125826e-02 2.001036e-02 1.933340e-03 2.304128e-02 2.861564e-02 5.086127e-02 4.914062e-03 5.856511e-02 > Transition dipole moment: 25 -> 27 3.919362e-05 -6.291141e-04 -8.846245e-05 6.365110e-04 9.962027e-05 -1.599049e-03 -2.248492e-04 1.617850e-03 > Transition dipole moment: 25 -> 28 -1.287346e-04 1.403913e-04 2.638484e-05 1.922979e-04 -3.272109e-04 3.568392e-04 6.706360e-05 4.887727e-04 > Transition dipole moment: 25 -> 29 2.633832e-04 -5.428043e-05 -4.223674e-05 2.722150e-04 6.694533e-04 -1.379671e-04 -1.073551e-04 6.919016e-04 > Transition dipole moment: 25 -> 30 2.447381e-03 -5.546202e-03 -1.000420e-03 6.144173e-03 6.220624e-03 -1.409704e-02 -2.542813e-03 1.561693e-02 > Transition dipole moment: 25 -> 31 1.475030e-04 5.789451e-05 1.123348e-05 1.588556e-04 3.749154e-04 1.471532e-04 2.855267e-05 4.037708e-04 > Transition dipole moment: 25 -> 32 -3.039384e-04 3.585514e-04 7.932612e-05 4.766868e-04 -7.725345e-04 9.113470e-04 2.016269e-04 1.211617e-03 > Transition dipole moment: 25 -> 33 -1.001297e-05 -1.082507e-05 -2.211317e-06 1.491079e-05 -2.545044e-05 -2.751459e-05 -5.620609e-06 3.789946e-05 > Transition dipole moment: 25 -> 34 -1.897182e-04 3.463582e-04 6.530297e-05 4.002768e-04 -4.822157e-04 8.803549e-04 1.659836e-04 1.017402e-03 > Transition dipole moment: 25 -> 35 -5.212152e-04 9.246538e-04 1.753776e-04 1.075829e-03 -1.324797e-03 2.350236e-03 4.457655e-04 2.734484e-03 > Transition dipole moment: 25 -> 36 -7.261456e-05 8.308425e-05 2.777601e-05 1.137865e-04 -1.845678e-04 2.111791e-04 7.059958e-05 2.892166e-04 > Transition dipole moment: 25 -> 37 3.064302e-04 -3.695848e-04 -7.806603e-05 4.864018e-04 7.788680e-04 -9.393911e-04 -1.984241e-04 1.236310e-03 > Transition dipole moment: 25 -> 38 -2.942902e-04 1.967686e-04 5.366743e-05 3.580570e-04 -7.480113e-04 5.001359e-04 1.364090e-04 9.100902e-04 > Transition dipole moment: 25 -> 39 1.165910e-03 -1.901612e-03 -3.751474e-04 2.261904e-03 2.963447e-03 -4.833417e-03 -9.535298e-04 5.749188e-03 > Transition dipole moment: 25 -> 40 -1.553226e-04 9.234482e-04 6.645059e-05 9.387744e-04 -3.947908e-04 2.347172e-03 1.689006e-04 2.386127e-03 > Transition dipole moment: 25 -> 41 -1.332271e-03 -3.729244e-03 -4.263972e-04 3.982966e-03 -3.386295e-03 -9.478794e-03 -1.083794e-03 1.012369e-02 > Transition dipole moment: 25 -> 42 1.327697e-03 -8.923864e-04 -2.404868e-04 1.617704e-03 3.374669e-03 -2.268220e-03 -6.112565e-04 4.111794e-03 > Transition dipole moment: 25 -> 43 -6.169724e-05 1.197803e-04 2.326476e-05 1.367301e-04 -1.568188e-04 3.044512e-04 5.913312e-05 3.475333e-04 > Transition dipole moment: 25 -> 44 1.935800e-06 -1.860436e-06 -8.806377e-07 2.825609e-06 4.920314e-06 -4.728759e-06 -2.238358e-06 7.181984e-06 > Transition dipole moment: 25 -> 45 1.416336e-05 -4.514373e-05 -5.685370e-06 4.765376e-05 3.599967e-05 -1.147439e-04 -1.445077e-05 1.211238e-04 > Transition dipole moment: 25 -> 46 4.083567e-04 -8.257074e-04 -1.524977e-04 9.337042e-04 1.037940e-03 -2.098739e-03 -3.876105e-04 2.373240e-03 > Transition dipole moment: 25 -> 47 8.094544e-05 2.205711e-04 2.152426e-05 2.359387e-04 2.057428e-04 5.606359e-04 5.470922e-05 5.996965e-04 > Transition dipole moment: 25 -> 48 -4.768413e-05 1.322580e-04 2.528311e-06 1.406142e-04 -1.212010e-04 3.361664e-04 6.426328e-06 3.574056e-04 > Transition dipole moment: 25 -> 49 4.410288e-04 8.077579e-04 7.870632e-05 9.236742e-04 1.120984e-03 2.053116e-03 2.000515e-04 2.347746e-03 > Transition dipole moment: 26 -> 27 -1.534136e-03 -8.757311e-03 -1.106671e-03 8.959285e-03 -3.899387e-03 -2.225887e-02 -2.812879e-03 2.277224e-02 > Transition dipole moment: 26 -> 28 -1.063045e-03 8.997707e-04 2.141150e-04 1.409077e-03 -2.701992e-03 2.286990e-03 5.442261e-04 3.581517e-03 > Transition dipole moment: 26 -> 29 2.832138e-03 -2.775129e-04 -3.241587e-04 2.864105e-03 7.198579e-03 -7.053677e-04 -8.239293e-04 7.279831e-03 > Transition dipole moment: 26 -> 30 9.887403e-03 -6.977564e-02 -1.088670e-02 7.130863e-02 2.513128e-02 -1.773520e-01 -2.767125e-02 1.812485e-01 > Transition dipole moment: 26 -> 31 1.833610e-03 1.227057e-03 1.650134e-04 2.212470e-03 4.660572e-03 3.118868e-03 4.194222e-04 5.623538e-03 > Transition dipole moment: 26 -> 32 -2.145291e-03 3.997422e-03 7.729835e-04 4.602082e-03 -5.452788e-03 1.016043e-02 1.964729e-03 1.169733e-02 > Transition dipole moment: 26 -> 33 -5.397265e-04 -4.259853e-04 -7.221277e-05 6.913630e-04 -1.371848e-03 -1.082747e-03 -1.835466e-04 1.757270e-03 > Transition dipole moment: 26 -> 34 -1.120495e-03 4.273463e-03 7.009635e-04 4.473180e-03 -2.848014e-03 1.086206e-02 1.781672e-03 1.136969e-02 > Transition dipole moment: 26 -> 35 -3.313907e-03 1.103552e-02 1.814954e-03 1.166442e-02 -8.423113e-03 2.804950e-02 4.613154e-03 2.964801e-02 > Transition dipole moment: 26 -> 36 -7.168193e-04 1.604348e-03 3.028358e-04 1.783108e-03 -1.821973e-03 4.077847e-03 7.697319e-04 4.532208e-03 > Transition dipole moment: 26 -> 37 2.378539e-03 -3.747969e-03 -7.389543e-04 4.500086e-03 6.045645e-03 -9.526390e-03 -1.878235e-03 1.143808e-02 > Transition dipole moment: 26 -> 38 -2.794639e-03 1.348790e-03 4.290111e-04 3.132618e-03 -7.103266e-03 3.428283e-03 1.090438e-03 7.962321e-03 > Transition dipole moment: 26 -> 39 7.029002e-03 -2.275032e-02 -3.884572e-03 2.412621e-02 1.786594e-02 -5.782557e-02 -9.873600e-03 6.132272e-02 > Transition dipole moment: 26 -> 40 6.614772e-04 5.674602e-03 5.610315e-04 5.740506e-03 1.681308e-03 1.442340e-02 1.426000e-03 1.459091e-02 > Transition dipole moment: 26 -> 41 -2.378091e-02 -5.815491e-02 -6.318632e-03 6.314626e-02 -6.044505e-02 -1.478151e-01 -1.606036e-02 1.605018e-01 > Transition dipole moment: 26 -> 42 1.250242e-02 -7.406387e-03 -2.023507e-03 1.467173e-02 3.177800e-02 -1.882516e-02 -5.143242e-03 3.729184e-02 > Transition dipole moment: 26 -> 43 -4.397887e-04 1.422741e-03 2.397972e-04 1.508346e-03 -1.117832e-03 3.616247e-03 6.095038e-04 3.833835e-03 > Transition dipole moment: 26 -> 44 3.449459e-06 -8.408301e-05 -1.266591e-05 8.510157e-05 8.767653e-06 -2.137177e-04 -3.219354e-05 2.163067e-04 > Transition dipole moment: 26 -> 45 -5.983467e-05 -6.002225e-04 -7.193931e-05 6.074722e-04 -1.520846e-04 -1.525614e-03 -1.828515e-04 1.544041e-03 > Transition dipole moment: 26 -> 46 2.595695e-03 -9.873199e-03 -1.591619e-03 1.033203e-02 6.597599e-03 -2.509517e-02 -4.045492e-03 2.626142e-02 > Transition dipole moment: 26 -> 47 1.149131e-03 3.097059e-03 3.095992e-04 3.317851e-03 2.920801e-03 7.871942e-03 7.869228e-04 8.433137e-03 > Transition dipole moment: 26 -> 48 -1.478124e-04 -5.799301e-05 -4.235066e-05 1.643328e-04 -3.757017e-04 -1.474036e-04 -1.076447e-04 4.176924e-04 > Transition dipole moment: 26 -> 49 6.874362e-03 1.315261e-02 1.312497e-03 1.489868e-02 1.747289e-02 3.343060e-02 3.336037e-03 3.786867e-02 > Transition dipole moment: 27 -> 28 -4.742294e-04 1.450026e-04 3.779205e-05 4.973405e-04 -1.205371e-03 3.685598e-04 9.605783e-05 1.264114e-03 > Transition dipole moment: 27 -> 29 9.805866e-04 -2.722237e-04 -8.383919e-05 1.021119e-03 2.492403e-03 -6.919237e-04 -2.130980e-04 2.595427e-03 > Transition dipole moment: 27 -> 30 1.356895e-02 -2.467238e-03 -9.703093e-04 1.382552e-02 3.448883e-02 -6.271096e-03 -2.466281e-03 3.514099e-02 > Transition dipole moment: 27 -> 31 -2.561218e-04 -2.454880e-05 5.210535e-07 2.572961e-04 -6.509968e-04 -6.239685e-05 1.324386e-06 6.539816e-04 > Transition dipole moment: 27 -> 32 -1.302092e-03 3.020037e-04 9.792109e-05 1.340239e-03 -3.309590e-03 7.676169e-04 2.488906e-04 3.406547e-03 > Transition dipole moment: 27 -> 33 -5.272636e-05 8.064012e-06 -1.366737e-06 5.335696e-05 -1.340171e-04 2.049668e-05 -3.473900e-06 1.356199e-04 > Transition dipole moment: 27 -> 34 -5.332919e-04 2.243697e-04 5.788085e-05 5.814570e-04 -1.355493e-03 5.702911e-04 1.471185e-04 1.477917e-03 > Transition dipole moment: 27 -> 35 -9.368978e-04 1.195327e-03 1.537222e-04 1.526504e-03 -2.381357e-03 3.038218e-03 3.907230e-04 3.879987e-03 > Transition dipole moment: 27 -> 36 -8.315640e-04 -1.610210e-04 1.216806e-05 8.470977e-04 -2.113625e-03 -4.092746e-04 3.092813e-05 2.153108e-03 > Transition dipole moment: 27 -> 37 1.668676e-03 4.883147e-04 -2.487243e-05 1.738836e-03 4.241353e-03 1.241172e-03 -6.321944e-05 4.419681e-03 > Transition dipole moment: 27 -> 38 -1.238271e-03 -2.372326e-04 3.252668e-05 1.261210e-03 -3.147371e-03 -6.029852e-04 8.267460e-05 3.205677e-03 > Transition dipole moment: 27 -> 39 4.075230e-03 -8.849492e-04 -3.648792e-04 4.186140e-03 1.035820e-02 -2.249317e-03 -9.274306e-04 1.064011e-02 > Transition dipole moment: 27 -> 40 -4.901393e-04 2.376979e-04 1.153852e-05 5.448578e-04 -1.245810e-03 6.041679e-04 2.932799e-05 1.384891e-03 > Transition dipole moment: 27 -> 41 2.315216e-03 1.102150e-03 7.579410e-05 2.565288e-03 5.884693e-03 2.801386e-03 1.926494e-04 6.520314e-03 > Transition dipole moment: 27 -> 42 5.437049e-03 -8.482508e-04 -2.343836e-04 5.507809e-03 1.381960e-02 -2.156039e-03 -5.957438e-04 1.399946e-02 > Transition dipole moment: 27 -> 43 3.634270e-04 2.790494e-05 1.713212e-05 3.648991e-04 9.237394e-04 7.092729e-05 4.354550e-05 9.274812e-04 > Transition dipole moment: 27 -> 44 8.309410e-06 1.462783e-06 -5.037291e-07 8.452205e-06 2.112042e-05 3.718024e-06 -1.280352e-06 2.148337e-05 > Transition dipole moment: 27 -> 45 4.077045e-05 1.418278e-06 -1.386081e-06 4.081865e-05 1.036282e-04 3.604904e-06 -3.523068e-06 1.037507e-04 > Transition dipole moment: 27 -> 46 1.894002e-03 -2.397940e-04 -8.075192e-05 1.910828e-03 4.814074e-03 -6.094957e-04 -2.052510e-04 4.856842e-03 > Transition dipole moment: 27 -> 47 -6.199037e-04 -9.860924e-05 -3.328283e-05 6.285795e-04 -1.575638e-03 -2.506397e-04 -8.459652e-05 1.597690e-03 > Transition dipole moment: 27 -> 48 6.529138e-05 7.182479e-05 2.233581e-06 9.709147e-05 1.659542e-04 1.825604e-04 5.677199e-06 2.467819e-04 > Transition dipole moment: 27 -> 49 3.628427e-05 -3.280652e-04 -3.646016e-05 3.320733e-04 9.222544e-05 -8.338588e-04 -9.267251e-05 8.440464e-04 > Transition dipole moment: 28 -> 29 -4.314345e-04 1.054275e-04 4.951675e-05 4.468809e-04 -1.096597e-03 2.679700e-04 1.258590e-04 1.135858e-03 > Transition dipole moment: 28 -> 30 -5.573832e-03 2.375234e-03 6.850210e-04 6.097425e-03 -1.416727e-02 6.037243e-03 1.741150e-03 1.549811e-02 > Transition dipole moment: 28 -> 31 1.003052e-03 1.598583e-05 6.305997e-06 1.003199e-03 2.549504e-03 4.063193e-05 1.602825e-05 2.549878e-03 > Transition dipole moment: 28 -> 32 5.641269e-04 -2.222665e-04 -6.550162e-05 6.098623e-04 1.433868e-03 -5.649453e-04 -1.664886e-04 1.550116e-03 > Transition dipole moment: 28 -> 33 -3.007732e-05 -2.761679e-05 -5.164271e-06 4.115826e-05 -7.644894e-05 -7.019489e-05 -1.312627e-05 1.046139e-04 > Transition dipole moment: 28 -> 34 2.859529e-04 -1.995083e-04 -4.591642e-05 3.516830e-04 7.268199e-04 -5.070995e-04 -1.167079e-04 8.938892e-04 > Transition dipole moment: 28 -> 35 2.407836e-04 -8.852473e-04 -1.344666e-04 9.272113e-04 6.120110e-04 -2.250075e-03 -3.417801e-04 2.356737e-03 > Transition dipole moment: 28 -> 36 4.741667e-04 1.303038e-04 -1.137481e-05 4.918766e-04 1.205212e-03 3.311994e-04 -2.891188e-05 1.250226e-03 > Transition dipole moment: 28 -> 37 -7.251993e-04 -2.315051e-04 2.749572e-05 7.617511e-04 -1.843273e-03 -5.884274e-04 6.988716e-05 1.936178e-03 > Transition dipole moment: 28 -> 38 9.477839e-04 -1.020095e-04 -4.969082e-05 9.545519e-04 2.409027e-03 -2.592824e-04 -1.263015e-04 2.426230e-03 > Transition dipole moment: 28 -> 39 -2.515835e-03 8.794151e-04 2.776042e-04 2.679526e-03 -6.394617e-03 2.235251e-03 7.055996e-04 6.810678e-03 > Transition dipole moment: 28 -> 40 4.655731e-04 -8.175697e-04 -4.537344e-05 9.419327e-04 1.183369e-03 -2.078055e-03 -1.153278e-04 2.394155e-03 > Transition dipole moment: 28 -> 41 -8.179309e-04 1.120828e-04 5.077979e-05 8.271349e-04 -2.078973e-03 2.848860e-04 1.290694e-04 2.102368e-03 > Transition dipole moment: 28 -> 42 -2.640266e-03 6.565644e-04 2.005715e-04 2.728060e-03 -6.710889e-03 1.668821e-03 5.098021e-04 6.934039e-03 > Transition dipole moment: 28 -> 43 1.512728e-04 -5.360090e-05 -1.583684e-05 1.612678e-04 3.844971e-04 -1.362399e-04 -4.025325e-05 4.099020e-04 > Transition dipole moment: 28 -> 44 1.966642e-04 -1.085347e-05 1.231881e-07 1.969635e-04 4.998706e-04 -2.758679e-05 3.131131e-07 5.006313e-04 > Transition dipole moment: 28 -> 45 3.036843e-05 1.053349e-05 1.933431e-06 3.220146e-05 7.718885e-05 2.677347e-05 4.914292e-06 8.184796e-05 > Transition dipole moment: 28 -> 46 -1.121525e-03 3.376022e-04 9.261285e-05 1.174892e-03 -2.850633e-03 8.580993e-04 2.353984e-04 2.986278e-03 > Transition dipole moment: 28 -> 47 1.704685e-04 -6.178999e-06 6.742095e-06 1.707136e-04 4.332878e-04 -1.570545e-05 1.713670e-05 4.339109e-04 > Transition dipole moment: 28 -> 48 4.800066e-05 -1.961247e-04 -7.319613e-06 2.020459e-04 1.220055e-04 -4.984994e-04 -1.860460e-05 5.135496e-04 > Transition dipole moment: 28 -> 49 -7.613478e-05 2.368632e-05 5.621638e-06 7.993215e-05 -1.935153e-04 6.020463e-05 1.428878e-05 2.031673e-04 > Transition dipole moment: 29 -> 30 1.197302e-02 -4.671397e-03 -1.513825e-03 1.294090e-02 3.043239e-02 -1.187351e-02 -3.847760e-03 3.289249e-02 > Transition dipole moment: 29 -> 31 6.664263e-06 5.277782e-05 1.050778e-05 5.422475e-05 1.693887e-05 1.341479e-04 2.670811e-05 1.378256e-04 > Transition dipole moment: 29 -> 32 -1.184356e-03 4.634912e-04 1.458413e-04 1.280154e-03 -3.010334e-03 1.178077e-03 3.706916e-04 3.253827e-03 > Transition dipole moment: 29 -> 33 -3.259679e-05 -1.362005e-05 -8.802235e-07 3.533881e-05 -8.285280e-05 -3.461871e-05 -2.237305e-06 8.982231e-05 > Transition dipole moment: 29 -> 34 -6.162146e-04 4.065165e-04 1.014526e-04 7.451636e-04 -1.566262e-03 1.033262e-03 2.578668e-04 1.894017e-03 > Transition dipole moment: 29 -> 35 -5.235253e-04 1.878404e-03 2.997233e-04 1.972895e-03 -1.330669e-03 4.774429e-03 7.618209e-04 5.014601e-03 > Transition dipole moment: 29 -> 36 -1.093288e-03 -1.273853e-04 3.371036e-05 1.101200e-03 -2.778860e-03 -3.237811e-04 8.568321e-05 2.798971e-03 > Transition dipole moment: 29 -> 37 1.576054e-03 5.779886e-04 -6.171845e-05 1.679830e-03 4.005932e-03 1.469101e-03 -1.568727e-04 4.269702e-03 > Transition dipole moment: 29 -> 38 -2.030798e-03 1.491958e-04 1.070599e-04 2.039083e-03 -5.161774e-03 3.792180e-04 2.721191e-04 5.182834e-03 > Transition dipole moment: 29 -> 39 5.444210e-03 -1.742757e-03 -6.145628e-04 5.749288e-03 1.383780e-02 -4.429648e-03 -1.562063e-03 1.461323e-02 > Transition dipole moment: 29 -> 40 -1.276786e-04 -5.433472e-04 -7.089699e-06 5.581920e-04 -3.245267e-04 -1.381051e-03 -1.802022e-05 1.418783e-03 > Transition dipole moment: 29 -> 41 1.707440e-03 -5.441971e-04 -1.407902e-04 1.797589e-03 4.339881e-03 -1.383211e-03 -3.578531e-04 4.569015e-03 > Transition dipole moment: 29 -> 42 5.758169e-03 -1.334602e-03 -4.459795e-04 5.927611e-03 1.463581e-02 -3.392221e-03 -1.133567e-03 1.506649e-02 > Transition dipole moment: 29 -> 43 -3.320854e-04 1.072040e-04 3.521981e-05 3.507333e-04 -8.440771e-04 2.724854e-04 8.951986e-05 8.914753e-04 > Transition dipole moment: 29 -> 44 5.513029e-05 -1.066516e-05 -1.544772e-06 5.617366e-05 1.401272e-04 -2.710814e-05 -3.926420e-06 1.427792e-04 > Transition dipole moment: 29 -> 45 -1.776175e-04 -5.386226e-06 -3.475535e-06 1.777331e-04 -4.514586e-04 -1.369042e-05 -8.833930e-06 4.517525e-04 > Transition dipole moment: 29 -> 46 2.421622e-03 -6.688480e-04 -2.064807e-04 2.520763e-03 6.155151e-03 -1.700042e-03 -5.248218e-04 6.407142e-03 > Transition dipole moment: 29 -> 47 -3.372847e-04 -2.835332e-05 -1.558414e-05 3.388329e-04 -8.572923e-04 -7.206697e-05 -3.961095e-05 8.612275e-04 > Transition dipole moment: 29 -> 48 1.418478e-04 -1.780315e-04 -1.231274e-05 2.279641e-04 3.605413e-04 -4.525109e-04 -3.129586e-05 5.794270e-04 > Transition dipole moment: 29 -> 49 1.948415e-04 2.437151e-06 -7.202237e-06 1.949898e-04 4.952379e-04 6.194621e-06 -1.830626e-05 4.956149e-04 > Transition dipole moment: 30 -> 31 -6.935049e-03 3.543074e-05 2.995398e-05 6.935205e-03 -1.762714e-02 9.005598e-05 7.613543e-05 1.762754e-02 > Transition dipole moment: 30 -> 32 -1.606789e-02 5.811950e-03 1.869375e-03 1.718867e-02 -4.084051e-02 1.477251e-02 4.751478e-03 4.368926e-02 > Transition dipole moment: 30 -> 33 -1.800263e-04 1.769411e-04 3.053668e-05 2.542639e-04 -4.575813e-04 4.497396e-04 7.761650e-05 6.462744e-04 > Transition dipole moment: 30 -> 34 -7.870932e-03 5.017348e-03 1.261007e-03 9.418890e-03 -2.000592e-02 1.275283e-02 3.205162e-03 2.394044e-02 > Transition dipole moment: 30 -> 35 -4.361324e-03 2.476468e-02 3.820625e-03 2.543438e-02 -1.108538e-02 6.294555e-02 9.711063e-03 6.464776e-02 > Transition dipole moment: 30 -> 36 -1.491491e-02 -3.025226e-03 3.601476e-04 1.522289e-02 -3.790994e-02 -7.689358e-03 9.154042e-04 3.869273e-02 > Transition dipole moment: 30 -> 37 2.110896e-02 8.553336e-03 -6.982837e-04 2.278674e-02 5.365364e-02 2.174042e-02 -1.774860e-03 5.791813e-02 > Transition dipole moment: 30 -> 38 -2.807712e-02 2.333496e-03 1.432164e-03 2.821030e-02 -7.136494e-02 5.931157e-03 3.640198e-03 7.170345e-02 > Transition dipole moment: 30 -> 39 7.382320e-02 -2.078546e-02 -7.755377e-03 7.708467e-02 1.876399e-01 -5.283137e-02 -1.971221e-02 1.959297e-01 > Transition dipole moment: 30 -> 40 -6.268475e-03 3.242255e-03 3.426069e-04 7.065648e-03 -1.593288e-02 8.240991e-03 8.708202e-04 1.795909e-02 > Transition dipole moment: 30 -> 41 2.827849e-02 4.255157e-03 -6.914644e-04 2.860520e-02 7.187677e-02 1.081553e-02 -1.757527e-03 7.270719e-02 > Transition dipole moment: 30 -> 42 7.575390e-02 -1.750502e-02 -5.787982e-03 7.796525e-02 1.925472e-01 -4.449334e-02 -1.471159e-02 1.981679e-01 > Transition dipole moment: 30 -> 43 -4.473431e-03 1.273956e-03 4.411055e-04 4.672164e-03 -1.137033e-02 3.238074e-03 1.121179e-03 1.187546e-02 > Transition dipole moment: 30 -> 44 1.679745e-04 -1.597124e-05 -1.427674e-05 1.693350e-04 4.269487e-04 -4.059486e-05 -3.628787e-05 4.304067e-04 > Transition dipole moment: 30 -> 45 6.400019e-04 -1.089326e-04 -4.647989e-05 6.508679e-04 1.626723e-03 -2.768791e-04 -1.181401e-04 1.654342e-03 > Transition dipole moment: 30 -> 46 3.237223e-02 -7.814266e-03 -2.558536e-03 3.340015e-02 8.228202e-02 -1.986189e-02 -6.503150e-03 8.489474e-02 > Transition dipole moment: 30 -> 47 -4.761180e-03 -7.217105e-04 -2.572167e-04 4.822433e-03 -1.210171e-02 -1.834405e-03 -6.537797e-04 1.225740e-02 > Transition dipole moment: 30 -> 48 7.243936e-04 6.112333e-04 -2.013226e-05 9.480282e-04 1.841225e-03 1.553600e-03 -5.117111e-05 2.409648e-03 > Transition dipole moment: 30 -> 49 1.050268e-03 -2.550301e-03 -3.572288e-04 2.781134e-03 2.669514e-03 -6.482219e-03 -9.079851e-04 7.068939e-03 > Transition dipole moment: 31 -> 32 -1.490255e-02 1.161809e-04 -1.310014e-04 1.490358e-02 -3.787852e-02 2.953025e-04 -3.329724e-04 3.788114e-02 > Transition dipole moment: 31 -> 33 5.003151e-04 -1.953087e-04 -6.304107e-05 5.407725e-04 1.271674e-03 -4.964254e-04 -1.602344e-04 1.374507e-03 > Transition dipole moment: 31 -> 34 -2.095878e-05 -1.195832e-05 -5.699966e-06 2.479439e-05 -5.327192e-05 -3.039503e-05 -1.448787e-05 6.302105e-05 > Transition dipole moment: 31 -> 35 -1.939664e-04 -9.950453e-05 -1.818675e-05 2.187575e-04 -4.930134e-04 -2.529153e-04 -4.622612e-05 5.560263e-04 > Transition dipole moment: 31 -> 36 4.188353e-04 8.515745e-06 1.042265e-06 4.189232e-04 1.064573e-03 2.164487e-05 2.649173e-06 1.064797e-03 > Transition dipole moment: 31 -> 37 5.282405e-05 -1.717587e-04 -6.226702e-06 1.798060e-04 1.342654e-04 -4.365672e-04 -1.582670e-05 4.570215e-04 > Transition dipole moment: 31 -> 38 -2.578130e-05 -4.672349e-05 -1.520466e-05 5.548821e-05 -6.552955e-05 -1.187593e-04 -3.864640e-05 1.410370e-04 > Transition dipole moment: 31 -> 39 -7.700176e-05 6.353019e-06 3.851062e-05 8.632902e-05 -1.957190e-04 1.614777e-05 9.788425e-05 2.194265e-04 > Transition dipole moment: 31 -> 40 -3.458775e-03 4.231331e-04 -1.080978e-05 3.484578e-03 -8.791330e-03 1.075497e-03 -2.747573e-05 8.856915e-03 > Transition dipole moment: 31 -> 41 -1.358407e-03 -1.718238e-04 -2.108926e-05 1.369393e-03 -3.452726e-03 -4.367327e-04 -5.360356e-05 3.480650e-03 > Transition dipole moment: 31 -> 42 2.979833e-04 2.942847e-05 3.357516e-05 3.013094e-04 7.573981e-04 7.479973e-05 8.533957e-05 7.658523e-04 > Transition dipole moment: 31 -> 43 1.203557e-05 3.094461e-07 -2.001771e-06 1.220483e-05 3.059137e-05 7.865336e-07 -5.087995e-06 3.102158e-05 > Transition dipole moment: 31 -> 44 -8.174745e-05 3.837276e-06 -4.734350e-07 8.183883e-05 -2.077813e-04 9.753386e-06 -1.203352e-06 2.080136e-04 > Transition dipole moment: 31 -> 45 1.786728e-05 -4.272709e-06 8.508529e-08 1.837125e-05 4.541409e-05 -1.086014e-05 2.162653e-07 4.669507e-05 > Transition dipole moment: 31 -> 46 -8.973644e-05 -1.203281e-05 1.062105e-05 9.116043e-05 -2.280873e-04 -3.058437e-05 2.699602e-05 2.317067e-04 > Transition dipole moment: 31 -> 47 -3.594712e-05 2.798208e-05 2.664660e-06 4.563214e-05 -9.136847e-05 7.112338e-05 6.772891e-06 1.159854e-04 > Transition dipole moment: 31 -> 48 -8.105069e-04 1.046077e-04 -1.912843e-06 8.172318e-04 -2.060103e-03 2.658863e-04 -4.861963e-06 2.077196e-03 > Transition dipole moment: 31 -> 49 2.829112e-04 4.752009e-05 7.521371e-06 2.869729e-04 7.190886e-04 1.207841e-04 1.911742e-05 7.294125e-04 > Transition dipole moment: 32 -> 33 -2.028367e-05 -1.327233e-05 -2.575545e-06 2.437654e-05 -5.155595e-05 -3.373492e-05 -6.546382e-06 6.195899e-05 > Transition dipole moment: 32 -> 34 1.503162e-03 -6.421388e-04 -1.330513e-04 1.639982e-03 3.820657e-03 -1.632154e-03 -3.381828e-04 4.168419e-03 > Transition dipole moment: 32 -> 35 -4.241652e-03 -3.274499e-03 -4.268585e-04 5.375515e-03 -1.078121e-02 -8.322947e-03 -1.084966e-03 1.366320e-02 > Transition dipole moment: 32 -> 36 1.525445e-03 5.704624e-04 -2.434027e-05 1.628804e-03 3.877295e-03 1.449971e-03 -6.186682e-05 4.140007e-03 > Transition dipole moment: 32 -> 37 -9.243109e-04 -1.511084e-03 3.060459e-05 1.771627e-03 -2.349364e-03 -3.840794e-03 7.778911e-05 4.503029e-03 > Transition dipole moment: 32 -> 38 2.579079e-03 -1.920516e-04 -1.561279e-04 2.590928e-03 6.555367e-03 -4.881465e-04 -3.968377e-04 6.585485e-03 > Transition dipole moment: 32 -> 39 -2.687628e-03 1.905263e-03 7.945515e-04 3.388906e-03 -6.831269e-03 4.842697e-03 2.019549e-03 8.613741e-03 > Transition dipole moment: 32 -> 40 -1.491070e-03 -1.572078e-04 -4.382271e-05 1.499975e-03 -3.789922e-03 -3.995826e-04 -1.113862e-04 3.812556e-03 > Transition dipole moment: 32 -> 41 3.489977e-03 -8.843931e-05 1.529294e-04 3.494445e-03 8.870637e-03 -2.247904e-04 3.887078e-04 8.881995e-03 > Transition dipole moment: 32 -> 42 2.327783e-05 1.439729e-03 6.071234e-04 1.562678e-03 5.916636e-05 3.659428e-03 1.543154e-03 3.971931e-03 > Transition dipole moment: 32 -> 43 3.103429e-04 -1.253748e-04 -4.431558e-05 3.376321e-04 7.888132e-04 -3.186710e-04 -1.126390e-04 8.581754e-04 > Transition dipole moment: 32 -> 44 -3.503299e-05 3.613651e-06 1.362241e-06 3.524520e-05 -8.904499e-05 9.184986e-06 3.462472e-06 8.958439e-05 > Transition dipole moment: 32 -> 45 -7.702612e-05 1.377069e-05 4.816626e-06 7.839550e-05 -1.957809e-04 3.500162e-05 1.224264e-05 1.992615e-04 > Transition dipole moment: 32 -> 46 -1.947323e-03 7.823617e-04 2.599113e-04 2.114642e-03 -4.949602e-03 1.988565e-03 6.606287e-04 5.374884e-03 > Transition dipole moment: 32 -> 47 -4.398699e-04 6.705588e-05 1.823677e-05 4.453252e-04 -1.118038e-03 1.704391e-04 4.635326e-05 1.131904e-03 > Transition dipole moment: 32 -> 48 -2.607042e-04 -1.619627e-05 2.480070e-06 2.612186e-04 -6.626442e-04 -4.116683e-05 6.303709e-06 6.639517e-04 > Transition dipole moment: 32 -> 49 -7.706956e-04 1.431475e-04 1.952341e-05 7.841199e-04 -1.958913e-03 3.638447e-04 4.962356e-05 1.993035e-03 > Transition dipole moment: 33 -> 34 1.274765e-04 -5.772458e-05 1.589594e-06 1.399461e-04 3.240130e-04 -1.467213e-04 4.040346e-06 3.557076e-04 > Transition dipole moment: 33 -> 35 4.852020e-04 1.216242e-04 3.159341e-05 5.012101e-04 1.233261e-03 3.091380e-04 8.030246e-05 1.273949e-03 > Transition dipole moment: 33 -> 36 -6.498699e-04 -7.016537e-05 -3.810614e-05 6.547565e-04 -1.651805e-03 -1.783426e-04 -9.685617e-05 1.664225e-03 > Transition dipole moment: 33 -> 37 -6.259285e-04 -3.814186e-04 -8.992703e-05 7.384806e-04 -1.590952e-03 -9.694697e-04 -2.285717e-04 1.877031e-03 > Transition dipole moment: 33 -> 38 6.589683e-04 -1.579829e-04 -4.857249e-07 6.776416e-04 1.674931e-03 -4.015526e-04 -1.234590e-06 1.722393e-03 > Transition dipole moment: 33 -> 39 -1.463420e-03 -1.185413e-04 -7.471051e-05 1.470113e-03 -3.719643e-03 -3.013020e-04 -1.898952e-04 3.736654e-03 > Transition dipole moment: 33 -> 40 2.601458e-03 1.933797e-04 1.511572e-04 2.613011e-03 6.612248e-03 4.915222e-04 3.842033e-04 6.641614e-03 > Transition dipole moment: 33 -> 41 1.163418e-03 2.463575e-04 8.161022e-05 1.192012e-03 2.957113e-03 6.261785e-04 2.074325e-04 3.029793e-03 > Transition dipole moment: 33 -> 42 -5.457727e-05 5.972376e-05 1.180382e-05 8.176146e-05 -1.387216e-04 1.518027e-04 3.000233e-05 2.078169e-04 > Transition dipole moment: 33 -> 43 2.620480e-05 -1.393914e-06 5.814907e-07 2.624829e-05 6.660598e-05 -3.542978e-06 1.478002e-06 6.671652e-05 > Transition dipole moment: 33 -> 44 4.260198e-05 4.281931e-06 2.387607e-06 4.288315e-05 1.082835e-04 1.088358e-05 6.068693e-06 1.089981e-04 > Transition dipole moment: 33 -> 45 -1.147684e-05 6.875718e-07 -4.221600e-07 1.150517e-05 -2.917123e-05 1.747634e-06 -1.073024e-06 2.924323e-05 > Transition dipole moment: 33 -> 46 -9.611176e-05 1.709661e-05 1.535450e-07 9.762064e-05 -2.442918e-04 4.345525e-05 3.902726e-07 2.481270e-04 > Transition dipole moment: 33 -> 47 -5.746948e-05 -1.534883e-05 -3.850996e-06 5.960837e-05 -1.460729e-04 -3.901284e-05 -9.788258e-06 1.515094e-04 > Transition dipole moment: 33 -> 48 3.529631e-04 -4.020199e-06 1.618318e-05 3.533567e-04 8.971428e-04 -1.021833e-05 4.113354e-05 8.981434e-04 > Transition dipole moment: 33 -> 49 -1.282004e-04 -2.885775e-05 -7.552128e-06 1.316250e-04 -3.258530e-04 -7.334909e-05 -1.919560e-05 3.345575e-04 > Transition dipole moment: 34 -> 35 3.000890e-02 -1.241780e-02 4.388024e-03 3.277180e-02 7.627504e-02 -3.156291e-02 1.115325e-02 8.329762e-02 > Transition dipole moment: 34 -> 36 8.866874e-03 2.596923e-03 5.226682e-04 9.254115e-03 2.253735e-02 6.600721e-03 1.328490e-03 2.352162e-02 > Transition dipole moment: 34 -> 37 -3.204710e-02 -1.863039e-02 -2.001344e-03 3.712295e-02 -8.145562e-02 -4.735375e-02 -5.086909e-03 9.435716e-02 > Transition dipole moment: 34 -> 38 3.552750e-02 3.791365e-03 5.390286e-04 3.573329e-02 9.030192e-02 9.636690e-03 1.370074e-03 9.082499e-02 > Transition dipole moment: 34 -> 39 -5.749688e-02 -9.727174e-03 -2.145645e-03 5.835335e-02 -1.461425e-01 -2.472402e-02 -5.453688e-03 1.483195e-01 > Transition dipole moment: 34 -> 40 2.855253e-03 2.549242e-04 8.195530e-05 2.867782e-03 7.257332e-03 6.479527e-04 2.083096e-04 7.289177e-03 > Transition dipole moment: 34 -> 41 -1.402165e-02 -3.114323e-03 -4.191768e-04 1.436946e-02 -3.563947e-02 -7.915821e-03 -1.065441e-03 3.652352e-02 > Transition dipole moment: 34 -> 42 -3.318006e-02 -5.900541e-03 -6.665654e-04 3.370723e-02 -8.433533e-02 -1.499768e-02 -1.694241e-03 8.567525e-02 > Transition dipole moment: 34 -> 43 1.898476e-03 2.333984e-04 4.313286e-05 1.913255e-03 4.825445e-03 5.932396e-04 1.096328e-04 4.863011e-03 > Transition dipole moment: 34 -> 44 -3.790452e-05 -6.138503e-06 -1.112499e-07 3.839852e-05 -9.634371e-05 -1.560252e-05 -2.827692e-07 9.759933e-05 > Transition dipole moment: 34 -> 45 -1.317377e-04 -1.518429e-05 -5.602242e-07 1.326111e-04 -3.348440e-04 -3.859462e-05 -1.423948e-06 3.370639e-04 > Transition dipole moment: 34 -> 46 -8.783951e-03 -7.557472e-04 -9.591227e-05 8.816924e-03 -2.232658e-02 -1.920918e-03 -2.437847e-04 2.241039e-02 > Transition dipole moment: 34 -> 47 8.430285e-04 2.019299e-04 -2.732094e-06 8.668796e-04 2.142765e-03 5.132547e-04 -6.944293e-06 2.203389e-03 > Transition dipole moment: 34 -> 48 -1.541568e-04 -7.649843e-05 7.541070e-07 1.720956e-04 -3.918276e-04 -1.944396e-04 1.916749e-06 4.374235e-04 > Transition dipole moment: 34 -> 49 -9.477598e-05 1.172845e-04 2.544267e-05 1.529231e-04 -2.408966e-04 2.981075e-04 6.466884e-05 3.886918e-04 > Transition dipole moment: 35 -> 36 2.646676e-02 3.492479e-02 2.246541e-03 4.387798e-02 6.727181e-02 8.876999e-02 5.710138e-03 1.115267e-01 > Transition dipole moment: 35 -> 37 -7.644631e-02 -1.831448e-01 -1.249330e-02 1.988520e-01 -1.943072e-01 -4.655077e-01 -3.175480e-02 5.054316e-01 > Transition dipole moment: 35 -> 38 5.779715e-02 1.077571e-01 7.186169e-03 1.224897e-01 1.469057e-01 2.738912e-01 1.826542e-02 3.113380e-01 > Transition dipole moment: 35 -> 39 -2.020535e-01 -2.007083e-02 2.428845e-03 2.030625e-01 -5.135689e-01 -5.101497e-02 6.173511e-03 5.161334e-01 > Transition dipole moment: 35 -> 40 1.338552e-02 7.187984e-05 -1.691200e-04 1.338678e-02 3.402260e-02 1.827004e-04 -4.298601e-04 3.402581e-02 > Transition dipole moment: 35 -> 41 -6.747661e-02 -1.457405e-02 -1.180610e-04 6.903267e-02 -1.715085e-01 -3.704354e-02 -3.000811e-04 1.754636e-01 > Transition dipole moment: 35 -> 42 -1.901856e-01 -2.368105e-02 1.204970e-03 1.916581e-01 -4.834038e-01 -6.019124e-02 3.062730e-03 4.871464e-01 > Transition dipole moment: 35 -> 43 6.786199e-03 6.975746e-04 -8.376631e-05 6.822472e-03 1.724880e-02 1.773058e-03 -2.129128e-04 1.734100e-02 > Transition dipole moment: 35 -> 44 -2.050085e-04 -3.061395e-05 1.834842e-06 2.072898e-04 -5.210797e-04 -7.781291e-05 4.663705e-06 5.268782e-04 > Transition dipole moment: 35 -> 45 -6.747690e-04 -7.794484e-05 6.519222e-06 6.792872e-04 -1.715092e-03 -1.981161e-04 1.657021e-05 1.726576e-03 > Transition dipole moment: 35 -> 46 -3.474248e-02 -2.755210e-03 4.157472e-04 3.485404e-02 -8.830660e-02 -7.003046e-03 1.056724e-03 8.859015e-02 > Transition dipole moment: 35 -> 47 9.946232e-03 1.502335e-03 9.816138e-05 1.005953e-02 2.528080e-02 3.818554e-03 2.495014e-04 2.556878e-02 > Transition dipole moment: 35 -> 48 -1.459274e-03 -3.849350e-04 -6.951394e-06 1.509206e-03 -3.709104e-03 -9.784075e-04 -1.766868e-05 3.836020e-03 > Transition dipole moment: 35 -> 49 -2.547869e-03 3.912965e-04 7.506494e-05 2.578834e-03 -6.476037e-03 9.945768e-04 1.907961e-04 6.554742e-03 > Transition dipole moment: 36 -> 37 -1.677128e-02 -7.481913e-02 -5.283173e-03 7.685760e-02 -4.262834e-02 -1.901713e-01 -1.342849e-02 1.953526e-01 > Transition dipole moment: 36 -> 38 1.040728e-02 2.499047e-02 1.693928e-03 2.712387e-02 2.645267e-02 6.351945e-02 4.305535e-03 6.894202e-02 > Transition dipole moment: 36 -> 39 -3.536287e-02 9.841640e-03 1.455712e-03 3.673567e-02 -8.988346e-02 2.501496e-02 3.700052e-03 9.337277e-02 > Transition dipole moment: 36 -> 40 -2.049225e-02 -1.040070e-02 -5.106583e-04 2.298624e-02 -5.208610e-02 -2.643594e-02 -1.297964e-03 5.842522e-02 > Transition dipole moment: 36 -> 41 -1.086846e-02 8.570339e-04 2.386763e-04 1.090481e-02 -2.762488e-02 2.178363e-03 6.066547e-04 2.771728e-02 > Transition dipole moment: 36 -> 42 -3.171138e-02 7.037687e-03 1.077447e-03 3.250079e-02 -8.060230e-02 1.788802e-02 2.738597e-03 8.260879e-02 > Transition dipole moment: 36 -> 43 1.024704e-03 -2.667460e-04 -4.323349e-05 1.059736e-03 2.604539e-03 -6.780008e-04 -1.098886e-04 2.693582e-03 > Transition dipole moment: 36 -> 44 -1.184162e-04 -2.830106e-05 -3.334648e-07 1.217516e-04 -3.009840e-04 -7.193412e-05 -8.475833e-07 3.094618e-04 > Transition dipole moment: 36 -> 45 -2.934438e-05 4.640291e-05 4.819380e-06 5.511397e-05 -7.458599e-05 1.179445e-04 1.224965e-05 1.400858e-04 > Transition dipole moment: 36 -> 46 -5.143761e-03 1.202671e-03 1.992487e-04 5.286246e-03 -1.307414e-02 3.056884e-03 5.064397e-04 1.343630e-02 > Transition dipole moment: 36 -> 47 1.352781e-03 -2.633886e-04 -2.116944e-05 1.378346e-03 3.438427e-03 -6.694671e-04 -5.380736e-05 3.503407e-03 > Transition dipole moment: 36 -> 48 -2.106180e-03 -6.611637e-04 -2.433370e-05 2.207651e-03 -5.353375e-03 -1.680511e-03 -6.185012e-05 5.611290e-03 > Transition dipole moment: 36 -> 49 -5.310384e-04 1.985647e-04 2.485042e-05 5.674921e-04 -1.349765e-03 5.047011e-04 6.316349e-05 1.442421e-03 > Transition dipole moment: 37 -> 38 -1.578650e-02 6.924830e-02 5.317965e-03 7.122374e-02 -4.012528e-02 1.760117e-01 1.351692e-02 1.810327e-01 > Transition dipole moment: 37 -> 39 9.011852e-02 -1.071713e-01 -9.855401e-03 1.403715e-01 2.290585e-01 -2.724023e-01 -2.504994e-02 3.567889e-01 > Transition dipole moment: 37 -> 40 -1.280831e-02 7.062405e-03 7.035787e-04 1.464327e-02 -3.255549e-02 1.795085e-02 1.788319e-03 3.721949e-02 > Transition dipole moment: 37 -> 41 1.549514e-02 -2.808112e-02 -2.381354e-03 3.216084e-02 3.938473e-02 -7.137510e-02 -6.052800e-03 8.174471e-02 > Transition dipole moment: 37 -> 42 6.839906e-02 -8.805005e-02 -7.837777e-03 1.117706e-01 1.738531e-01 -2.238009e-01 -1.992165e-02 2.840927e-01 > Transition dipole moment: 37 -> 43 -2.311436e-03 2.789443e-03 2.652853e-04 3.632369e-03 -5.875086e-03 7.090059e-03 6.742882e-04 9.232564e-03 > Transition dipole moment: 37 -> 44 2.569426e-05 -7.061851e-05 -6.627233e-06 7.543931e-05 6.530831e-05 -1.794944e-04 -1.684475e-05 1.917476e-04 > Transition dipole moment: 37 -> 45 2.194024e-04 -2.437097e-04 -2.354217e-05 3.287645e-04 5.576655e-04 -6.194483e-04 -5.983825e-05 8.356361e-04 > Transition dipole moment: 37 -> 46 1.151577e-02 -1.201346e-02 -1.170989e-03 1.668254e-02 2.927017e-02 -3.053517e-02 -2.976357e-03 4.240281e-02 > Transition dipole moment: 37 -> 47 -3.041828e-03 3.345610e-03 2.510361e-04 4.528669e-03 -7.731557e-03 8.503695e-03 6.380703e-04 1.151073e-02 > Transition dipole moment: 37 -> 48 -2.111839e-04 -4.071968e-04 -3.277858e-05 4.598721e-04 -5.367761e-04 -1.034991e-03 -8.331485e-05 1.168878e-03 > Transition dipole moment: 37 -> 49 1.551815e-03 -1.292581e-03 -1.257549e-04 2.023538e-03 3.944320e-03 -3.285413e-03 -3.196372e-04 5.143323e-03 > Transition dipole moment: 38 -> 39 -7.430217e-02 7.640104e-02 7.270657e-03 1.068213e-01 -1.888573e-01 1.941921e-01 1.848017e-02 2.715128e-01 > Transition dipole moment: 38 -> 40 7.046576e-03 -4.553850e-03 -4.444007e-04 8.401742e-03 1.791061e-02 -1.157473e-02 -1.129554e-03 2.135510e-02 > Transition dipole moment: 38 -> 41 -3.198764e-03 1.367374e-02 1.140333e-03 1.408913e-02 -8.130449e-03 3.475519e-02 2.898437e-03 3.581101e-02 > Transition dipole moment: 38 -> 42 -5.795297e-02 6.240097e-02 5.754696e-03 8.535540e-02 -1.473018e-01 1.586075e-01 1.462698e-02 2.169518e-01 > Transition dipole moment: 38 -> 43 1.811146e-03 -1.898481e-03 -1.884495e-04 2.630588e-03 4.603476e-03 -4.825459e-03 -4.789910e-04 6.686290e-03 > Transition dipole moment: 38 -> 44 -3.537514e-05 5.021702e-05 5.030364e-06 6.163160e-05 -8.991466e-05 1.276390e-04 1.278591e-05 1.566519e-04 > Transition dipole moment: 38 -> 45 -1.241188e-04 1.480183e-04 1.497516e-05 1.937502e-04 -3.154787e-04 3.762250e-04 3.806307e-05 4.924641e-04 > Transition dipole moment: 38 -> 46 -8.979304e-03 8.155764e-03 8.327193e-04 1.215886e-02 -2.282312e-02 2.072989e-02 2.116562e-03 3.090474e-02 > Transition dipole moment: 38 -> 47 2.302714e-03 -2.210443e-03 -1.656414e-04 3.196245e-03 5.852915e-03 -5.618387e-03 -4.210185e-04 8.124047e-03 > Transition dipole moment: 38 -> 48 -5.779687e-05 2.821262e-04 2.522038e-05 2.890878e-04 -1.469050e-04 7.170935e-04 6.410382e-05 7.347881e-04 > Transition dipole moment: 38 -> 49 -2.044116e-03 1.312123e-03 1.307289e-04 2.432523e-03 -5.195626e-03 3.335085e-03 3.322798e-04 6.182858e-03 > Transition dipole moment: 39 -> 40 1.038919e-02 -7.613101e-04 1.741766e-05 1.041706e-02 2.640669e-02 -1.935058e-03 4.427129e-05 2.647753e-02 > Transition dipole moment: 39 -> 41 -4.095799e-02 1.238752e-03 -4.335403e-04 4.097901e-02 -1.041048e-01 3.148594e-03 -1.101950e-03 1.041583e-01 > Transition dipole moment: 39 -> 42 -1.235513e-01 3.855001e-03 -1.590331e-03 1.236217e-01 -3.140363e-01 9.798436e-03 -4.042218e-03 3.142151e-01 > Transition dipole moment: 39 -> 43 1.038091e-03 2.854244e-04 1.465484e-04 1.086543e-03 2.638563e-03 7.254766e-04 3.724890e-04 2.761717e-03 > Transition dipole moment: 39 -> 44 -1.038637e-04 -9.389881e-06 -6.731059e-06 1.045042e-04 -2.639951e-04 -2.386670e-05 -1.710865e-05 2.656233e-04 > Transition dipole moment: 39 -> 45 -4.362658e-04 -3.993303e-05 -2.314648e-05 4.387007e-04 -1.108877e-03 -1.014997e-04 -5.883249e-05 1.115066e-03 > Transition dipole moment: 39 -> 46 -4.258477e-03 -2.402507e-03 -9.667937e-04 4.984111e-03 -1.082397e-02 -6.106566e-03 -2.457345e-03 1.266835e-02 > Transition dipole moment: 39 -> 47 5.669472e-03 -5.519988e-04 -1.176512e-04 5.697495e-03 1.441036e-02 -1.403041e-03 -2.990395e-04 1.448159e-02 > Transition dipole moment: 39 -> 48 -5.738024e-04 1.390033e-04 -1.382045e-05 5.905609e-04 -1.458461e-03 3.533112e-04 -3.512810e-05 1.501056e-03 > Transition dipole moment: 39 -> 49 -1.479172e-03 -4.393622e-04 -8.857802e-05 1.545586e-03 -3.759682e-03 -1.116748e-03 -2.251429e-04 3.928489e-03 > Transition dipole moment: 40 -> 41 1.039984e-02 1.814419e-03 1.048381e-03 1.060886e-02 2.643376e-02 4.611793e-03 2.664720e-03 2.696504e-02 > Transition dipole moment: 40 -> 42 2.473558e-02 5.132933e-03 2.226038e-03 2.536043e-02 6.287159e-02 1.304662e-02 5.658026e-03 6.445979e-02 > Transition dipole moment: 40 -> 43 -1.562242e-03 -6.665699e-04 -2.422023e-04 1.715686e-03 -3.970824e-03 -1.694252e-03 -6.156169e-04 4.360839e-03 > Transition dipole moment: 40 -> 44 1.129474e-04 -6.257321e-05 9.787171e-07 1.291258e-04 2.870837e-04 -1.590453e-04 2.487651e-06 3.282052e-04 > Transition dipole moment: 40 -> 45 4.121528e-05 8.503380e-05 1.278762e-05 9.535706e-05 1.047588e-04 2.161344e-04 3.250288e-05 2.423735e-04 > Transition dipole moment: 40 -> 46 1.528965e-03 8.939322e-04 2.431537e-04 1.787728e-03 3.886241e-03 2.272149e-03 6.180352e-04 4.543952e-03 > Transition dipole moment: 40 -> 47 1.229720e-03 5.842912e-04 2.649074e-04 1.387005e-03 3.125636e-03 1.485120e-03 6.733277e-04 3.525415e-03 > Transition dipole moment: 40 -> 48 6.734722e-04 -2.255067e-03 -1.061759e-04 2.355878e-03 1.711796e-03 -5.731809e-03 -2.698722e-04 5.988047e-03 > Transition dipole moment: 40 -> 49 1.855946e-04 1.373218e-04 1.547439e-05 2.313916e-04 4.717345e-04 3.490373e-04 3.933198e-05 5.881390e-04 > Transition dipole moment: 41 -> 42 -8.561472e-02 -2.030576e-02 -6.807959e-03 8.825278e-02 -2.176110e-01 -5.161210e-02 -1.730411e-02 2.243162e-01 > Transition dipole moment: 41 -> 43 4.591050e-03 1.885550e-03 6.841981e-04 5.010106e-03 1.166929e-02 4.792591e-03 1.739058e-03 1.273442e-02 > Transition dipole moment: 41 -> 44 7.685341e-05 1.293732e-04 -5.056878e-06 1.505637e-04 1.953419e-04 3.288339e-04 -1.285331e-05 3.826949e-04 > Transition dipole moment: 41 -> 45 -4.300552e-04 -1.266149e-04 -2.866885e-05 4.492223e-04 -1.093092e-03 -3.218229e-04 -7.286896e-05 1.141810e-03 > Transition dipole moment: 41 -> 46 -4.327655e-03 -1.532485e-03 -6.790933e-04 4.640935e-03 -1.099980e-02 -3.895190e-03 -1.726083e-03 1.179608e-02 > Transition dipole moment: 41 -> 47 -2.781718e-03 -2.325562e-03 -8.002099e-04 3.713022e-03 -7.070424e-03 -5.910991e-03 -2.033931e-03 9.437562e-03 > Transition dipole moment: 41 -> 48 2.412268e-03 2.145165e-03 9.834940e-05 3.229619e-03 6.131374e-03 5.452467e-03 2.499793e-04 8.208875e-03 > Transition dipole moment: 41 -> 49 -1.458780e-03 -2.244885e-03 -2.376958e-04 2.687758e-03 -3.707849e-03 -5.705929e-03 -6.041625e-04 6.831601e-03 > Transition dipole moment: 42 -> 43 1.135346e-02 1.961352e-03 1.220702e-03 1.158611e-02 2.885762e-02 4.985260e-03 3.102715e-03 2.944897e-02 > Transition dipole moment: 42 -> 44 -1.652640e-04 2.097446e-04 -9.240000e-06 2.671898e-04 -4.200592e-04 5.331178e-04 -2.348574e-05 6.791288e-04 > Transition dipole moment: 42 -> 45 -1.837519e-03 5.235824e-04 9.790273e-06 1.910683e-03 -4.670508e-03 1.330814e-03 2.488440e-05 4.856473e-03 > Transition dipole moment: 42 -> 46 -1.092378e-02 -4.065676e-03 -1.650328e-03 1.177209e-02 -2.776548e-02 -1.033392e-02 -4.194716e-03 2.992169e-02 > Transition dipole moment: 42 -> 47 -2.929216e-03 -4.883671e-03 -1.654115e-03 5.930147e-03 -7.445325e-03 -1.241306e-02 -4.204341e-03 1.507293e-02 > Transition dipole moment: 42 -> 48 2.254292e-03 2.640058e-03 1.228482e-04 3.473735e-03 5.729841e-03 6.710360e-03 3.122491e-04 8.829355e-03 > Transition dipole moment: 42 -> 49 9.129301e-03 -1.131963e-02 -1.181964e-03 1.459024e-02 2.320437e-02 -2.877164e-02 -3.004254e-03 3.708471e-02 > Transition dipole moment: 43 -> 44 1.153280e-04 -8.605373e-06 2.350646e-06 1.156724e-04 2.931345e-04 -2.187268e-05 5.974748e-06 2.940101e-04 > Transition dipole moment: 43 -> 45 1.552490e-04 -7.261034e-06 4.068693e-06 1.554719e-04 3.946036e-04 -1.845571e-05 1.034159e-05 3.951703e-04 > Transition dipole moment: 43 -> 46 3.771365e-03 4.458201e-04 1.967924e-04 3.802719e-03 9.585855e-03 1.133162e-03 5.001965e-04 9.665550e-03 > Transition dipole moment: 43 -> 47 5.585025e-03 3.718713e-04 1.856975e-04 5.600471e-03 1.419572e-02 9.452028e-04 4.719961e-04 1.423498e-02 > Transition dipole moment: 43 -> 48 -5.672631e-04 -1.478085e-04 -8.835544e-06 5.862703e-04 -1.441839e-03 -3.756919e-04 -2.245772e-05 1.490151e-03 > Transition dipole moment: 43 -> 49 -1.293597e-03 4.816715e-04 4.610836e-05 1.381133e-03 -3.287997e-03 1.224287e-03 1.171958e-04 3.510489e-03 > Transition dipole moment: 44 -> 45 -1.549461e-02 3.682427e-04 -2.872103e-05 1.549901e-02 -3.938338e-02 9.359797e-04 -7.300158e-05 3.939457e-02 > Transition dipole moment: 44 -> 46 2.267332e-04 -2.634497e-06 -2.950235e-06 2.267677e-04 5.762985e-04 -6.696225e-06 -7.498751e-06 5.763862e-04 > Transition dipole moment: 44 -> 47 -1.911249e-04 -1.309814e-05 -3.771378e-06 1.916103e-04 -4.857912e-04 -3.329216e-05 -9.585889e-06 4.870250e-04 > Transition dipole moment: 44 -> 48 -1.032785e-03 -1.578138e-04 -9.430934e-06 1.044815e-03 -2.625077e-03 -4.011226e-04 -2.397105e-05 2.655655e-03 > Transition dipole moment: 44 -> 49 8.810433e-05 -2.916791e-05 -2.715134e-06 9.284671e-05 2.239389e-04 -7.413744e-05 -6.901183e-06 2.359928e-04 > Transition dipole moment: 45 -> 46 1.184400e-03 -5.832513e-06 -1.273778e-05 1.184483e-03 3.010445e-03 -1.482477e-05 -3.237622e-05 3.010656e-03 > Transition dipole moment: 45 -> 47 -3.656722e-04 -3.183952e-05 -7.208277e-06 3.671265e-04 -9.294463e-04 -8.092801e-05 -1.832162e-05 9.331427e-04 > Transition dipole moment: 45 -> 48 8.390568e-04 1.558357e-04 4.503537e-06 8.534174e-04 2.132670e-03 3.960950e-04 1.144685e-05 2.169171e-03 > Transition dipole moment: 45 -> 49 9.759345e-04 -1.988375e-04 -2.407526e-05 9.962751e-04 2.480579e-03 -5.053946e-04 -6.119321e-05 2.532279e-03 > Transition dipole moment: 46 -> 47 4.668488e-02 -7.901189e-04 3.070404e-04 4.669258e-02 1.186612e-01 -2.008282e-03 7.804191e-04 1.186807e-01 > Transition dipole moment: 46 -> 48 -4.043337e-03 2.246908e-04 -4.095711e-05 4.049783e-03 -1.027714e-02 5.711070e-04 -1.041026e-04 1.029352e-02 > Transition dipole moment: 46 -> 49 -7.938643e-03 -5.900162e-04 -1.652401e-04 7.962253e-03 -2.017802e-02 -1.499672e-03 -4.199985e-04 2.023803e-02 > Transition dipole moment: 47 -> 48 1.028413e-02 2.106483e-03 9.050063e-04 1.053658e-02 2.613965e-02 5.354147e-03 2.300297e-03 2.678133e-02 > Transition dipole moment: 47 -> 49 1.580829e-02 3.689656e-03 1.413361e-03 1.629457e-02 4.018067e-02 9.378172e-03 3.592405e-03 4.141668e-02 > Transition dipole moment: 48 -> 49 -5.487671e-03 -3.022312e-03 -1.675600e-04 6.267135e-03 -1.394827e-02 -7.681952e-03 -4.258951e-04 1.592947e-02 < Ef and Eb: 1 6.346313e-01 1.726933e+01 -2.068679e-01 -5.629206e+00 < Ef and Eb: 2 6.429402e-01 1.749543e+01 -2.074109e-01 -5.643984e+00 < Ef and Eb: 3 6.599643e-01 1.795869e+01 -2.095844e-01 -5.703128e+00 < Ef and Eb: 4 6.686694e-01 1.819557e+01 -2.117335e-01 -5.761608e+00 < Ef and Eb: 5 7.082087e-01 1.927149e+01 -2.094630e-01 -5.699823e+00 < Ef and Eb: 6 7.324445e-01 1.993099e+01 -2.232090e-01 -6.073876e+00 < Ef and Eb: 7 7.593196e-01 2.066230e+01 -2.423648e-01 -6.595136e+00 < Ef and Eb: 8 7.607142e-01 2.070025e+01 -2.396101e-01 -6.520176e+00 < Ef and Eb: 9 7.545215e-01 2.053174e+01 -2.193092e-01 -5.967755e+00 < Ef and Eb: 10 7.556052e-01 2.056123e+01 -2.180705e-01 -5.934048e+00 < Ef and Eb: 11 7.587236e-01 2.064608e+01 -2.186095e-01 -5.948716e+00 < Ef and Eb: 12 7.609866e-01 2.070766e+01 -2.138641e-01 -5.819584e+00 < Ef and Eb: 13 7.750815e-01 2.109121e+01 -2.017285e-01 -5.489355e+00 < Ef and Eb: 14 8.099413e-01 2.203980e+01 -2.347120e-01 -6.386888e+00 < Ef and Eb: 15 8.243829e-01 2.243278e+01 -2.451189e-01 -6.670077e+00 < Ef and Eb: 16 8.188406e-01 2.228197e+01 -2.336478e-01 -6.357931e+00 < Ef and Eb: 17 8.240163e-01 2.242280e+01 -2.382958e-01 -6.484412e+00 < Ef and Eb: 18 8.212255e-01 2.234686e+01 -2.198308e-01 -5.981949e+00 < Ef and Eb: 19 7.793287e-01 2.120678e+01 -1.735254e-01 -4.721905e+00 < Ef and Eb: 20 8.292418e-01 2.256500e+01 -2.143363e-01 -5.832435e+00 < Ef and Eb: 21 8.251625e-01 2.245399e+01 -2.050396e-01 -5.579456e+00 < Ef and Eb: 22 8.320663e-01 2.264186e+01 -2.051758e-01 -5.583162e+00 < Ef and Eb: 23 8.475961e-01 2.306445e+01 -1.938952e-01 -5.276198e+00 < Ef and Eb: 24 8.542240e-01 2.324480e+01 -1.946054e-01 -5.295526e+00 < Ef and Eb: 25 9.174238e-01 2.496457e+01 -2.106971e-01 -5.733406e+00 < Ef and Eb: 26 9.359523e-01 2.546876e+01 -2.115761e-01 -5.757324e+00 < Ef and Eb: 27 9.374469e-01 2.550943e+01 -2.089660e-01 -5.686301e+00 < Ef and Eb: 28 9.403688e-01 2.558894e+01 -2.030094e-01 -5.524212e+00 < Ef and Eb: 29 9.423208e-01 2.564206e+01 -2.041969e-01 -5.556524e+00 < Ef and Eb: 30 9.430050e-01 2.566068e+01 -2.039571e-01 -5.550001e+00 < Ef and Eb: 31 9.424286e-01 2.564499e+01 -2.017710e-01 -5.490514e+00 < Ef and Eb: 32 9.727086e-01 2.646896e+01 -1.876819e-01 -5.107126e+00 < Ef and Eb: 33 1.021398e+00 2.779386e+01 -2.344793e-01 -6.380556e+00 < Ef and Eb: 34 1.024252e+00 2.787155e+01 -2.286355e-01 -6.221539e+00 < Ef and Eb: 35 9.772012e-01 2.659121e+01 -1.525692e-01 -4.151653e+00 < Ef and Eb: 36 1.082025e+00 2.944363e+01 -1.734649e-01 -4.720259e+00 < Ef and Eb: 37 1.084150e+00 2.950145e+01 -1.222634e-01 -3.326984e+00 < Ef and Eb: 38 1.201646e+00 3.269871e+01 -1.973864e-01 -5.371200e+00 < Ef and Eb: 39 1.207055e+00 3.284590e+01 -1.975848e-01 -5.376599e+00 < Ef and Eb: 40 1.212730e+00 3.300032e+01 -1.975013e-01 -5.374328e+00 < Ef and Eb: 41 1.213495e+00 3.302115e+01 -1.961621e-01 -5.337886e+00 < Ef and Eb: 42 1.281533e+00 3.487258e+01 -1.927692e-01 -5.245559e+00 < Ef and Eb: 43 1.522040e+00 4.141714e+01 -1.688569e-01 -4.594867e+00 < Ef and Eb: 44 1.549895e+00 4.217513e+01 -1.906590e-01 -5.188137e+00 < Ef and Eb: 45 1.642271e+00 4.468883e+01 -2.042159e-01 -5.557041e+00 < Ef and Eb: 46 1.645812e+00 4.478519e+01 -1.999188e-01 -5.440111e+00 < Ef and Eb: 47 1.653053e+00 4.498223e+01 -2.044662e-01 -5.563853e+00 < Ef and Eb: 48 1.651957e+00 4.495239e+01 -1.988552e-01 -5.411168e+00 < Ef and Eb: 49 1.719393e+00 4.678744e+01 -1.661727e-01 -4.521826e+00 > Ef and Eb: 1 1.862862e-01 5.069147e+00 -4.601911e-02 -1.252254e+00 > Ef and Eb: 2 1.721411e-04 4.684236e-03 1.477081e-01 4.019373e+00 > Ef and Eb: 3 2.933847e-01 7.983468e+00 -2.757095e-02 -7.502498e-01 > Ef and Eb: 4 2.589223e-01 7.045691e+00 9.416582e-03 2.562403e-01 > Ef and Eb: 5 1.818109e-04 4.947367e-03 2.732669e-01 7.436029e+00 > Ef and Eb: 6 4.535337e-01 1.234138e+01 -1.773885e-01 -4.827027e+00 > Ef and Eb: 7 3.558447e-02 9.683103e-01 2.413879e-01 6.568552e+00 > Ef and Eb: 8 1.178863e-02 3.207876e-01 2.731042e-01 7.431603e+00 > Ef and Eb: 9 6.144065e-01 1.671898e+01 -1.958767e-01 -5.330118e+00 > Ef and Eb: 10 6.883773e-03 1.873185e-01 4.207986e-01 1.145060e+01 > Ef and Eb: 11 1.980138e-03 5.388273e-02 4.404964e-01 1.198661e+01 > Ef and Eb: 12 3.799479e-01 1.033899e+01 6.693757e-02 1.821479e+00 > Ef and Eb: 13 3.636720e-01 9.896099e+00 9.074977e-02 2.469447e+00 > Ef and Eb: 14 6.515867e-01 1.773072e+01 -1.967953e-01 -5.355116e+00 > Ef and Eb: 15 1.201959e-04 3.270722e-03 5.484828e-01 1.492509e+01 > Ef and Eb: 16 5.323519e-01 1.448615e+01 1.641983e-02 4.468098e-01 > Ef and Eb: 17 2.151916e-01 5.855707e+00 3.734419e-01 1.016195e+01 > Ef and Eb: 18 5.489413e-01 1.493757e+01 7.293250e-02 1.984610e+00 > Ef and Eb: 19 2.299580e-04 6.257527e-03 6.928132e-01 1.885256e+01 > Ef and Eb: 20 2.475840e-04 6.737158e-03 6.972273e-01 1.897267e+01 > Ef and Eb: 21 8.930744e-01 2.430199e+01 -1.061556e-01 -2.888665e+00 > Ef and Eb: 22 1.114904e-04 3.033832e-03 7.880776e-01 2.144485e+01 > Ef and Eb: 23 1.044137e-04 2.841265e-03 7.888751e-01 2.146656e+01 > Ef and Eb: 24 2.000118e-04 5.442641e-03 7.924299e-01 2.156329e+01 > Ef and Eb: 25 3.939430e-03 1.071982e-01 7.894721e-01 2.148280e+01 > Ef and Eb: 26 8.979495e-01 2.443464e+01 -1.030309e-01 -2.803635e+00 > Ef and Eb: 27 6.481843e-03 1.763813e-01 8.054441e-01 2.191742e+01 > Ef and Eb: 28 1.195620e-03 3.253474e-02 9.126567e-01 2.483485e+01 > Ef and Eb: 29 3.662591e-03 9.966496e-02 9.104641e-01 2.477519e+01 > Ef and Eb: 30 5.715931e-01 1.555396e+01 3.547089e-01 9.652198e+00 > Ef and Eb: 31 9.627552e-01 2.619811e+01 -2.001454e-03 -5.446278e-02 > Ef and Eb: 32 9.611465e-01 2.615434e+01 4.580531e-03 1.246436e-01 > Ef and Eb: 33 1.119043e+00 3.045096e+01 -2.592389e-03 -7.054307e-02 > Ef and Eb: 34 1.106031e+00 3.009686e+01 1.444752e-02 3.931400e-01 > Ef and Eb: 35 9.706837e-01 2.641386e+01 1.588882e-01 4.323603e+00 > Ef and Eb: 36 1.137283e+00 3.094730e+01 2.997648e-03 8.157081e-02 > Ef and Eb: 37 1.115764e+00 3.036174e+01 2.937726e-02 7.994024e-01 > Ef and Eb: 38 1.129241e+00 3.072847e+01 1.852546e-02 5.041075e-01 > Ef and Eb: 39 4.202970e-01 1.143695e+01 7.623450e-01 2.074463e+01 > Ef and Eb: 40 3.953308e-02 1.075758e+00 1.175455e+00 3.198601e+01 > Ef and Eb: 41 1.920134e-01 5.224992e+00 1.031038e+00 2.805619e+01 > Ef and Eb: 42 1.100678e+00 2.995120e+01 1.368099e-01 3.722816e+00 > Ef and Eb: 43 1.314709e+00 3.577533e+01 -6.099057e-03 -1.659651e-01 > Ef and Eb: 44 1.408421e+00 3.832538e+01 -2.443251e-03 -6.648477e-02 > Ef and Eb: 45 1.411072e+00 3.839753e+01 -4.500337e-03 -1.224614e-01 > Ef and Eb: 46 1.539882e+00 4.190265e+01 6.287946e-02 1.711051e+00 > Ef and Eb: 47 1.732156e+00 4.713474e+01 -1.091699e-02 -2.970687e-01 > Ef and Eb: 48 1.756772e+00 4.780457e+01 -2.104165e-02 -5.725770e-01 > Ef and Eb: 49 1.766941e+00 4.808130e+01 -2.110705e-02 -5.743567e-01 MPI processes: 1 MKL_NUM_THREADS:2 OMP_NUM_THREADS:2 command: ../src/molds < c2h6_zindos_directCIS_singlet.in > temp.dat command: diff c2h6_zindos_directCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < Energy of MO: 0 occ -1.391346e+00 -3.786076e+01 < Energy of MO: 1 occ -9.531654e-01 -2.593716e+01 < Energy of MO: 2 occ -6.906617e-01 -1.879401e+01 < Energy of MO: 3 occ -6.837851e-01 -1.860689e+01 < Energy of MO: 4 occ -5.644350e-01 -1.535918e+01 < Energy of MO: 5 occ -4.972510e-01 -1.353100e+01 < Energy of MO: 6 occ -4.889483e-01 -1.330507e+01 < Energy of MO: 7 unocc 1.401040e-01 3.812454e+00 < Energy of MO: 8 unocc 1.649796e-01 4.489360e+00 < Energy of MO: 9 unocc 2.515771e-01 6.845815e+00 < Energy of MO: 10 unocc 2.568032e-01 6.988027e+00 < Energy of MO: 11 unocc 2.621120e-01 7.132488e+00 < Energy of MO: 12 unocc 2.639601e-01 7.182778e+00 < Energy of MO: 13 unocc 3.422138e-01 9.312185e+00 > Energy of MO: 0 occ -3.405265e+00 -9.266272e+01 > Energy of MO: 1 occ -2.918231e+00 -7.940974e+01 > Energy of MO: 2 occ -2.788078e+00 -7.586807e+01 > Energy of MO: 3 occ -2.783632e+00 -7.574708e+01 > Energy of MO: 4 occ -2.561160e+00 -6.969326e+01 > Energy of MO: 5 occ -2.295700e+00 -6.246968e+01 > Energy of MO: 6 occ -2.288979e+00 -6.228680e+01 > Energy of MO: 7 unocc -2.089608e+00 -5.686158e+01 > Energy of MO: 8 unocc -1.994820e+00 -5.428225e+01 > Energy of MO: 9 unocc -1.993998e+00 -5.425988e+01 > Energy of MO: 10 unocc -1.819395e+00 -4.950866e+01 > Energy of MO: 11 unocc -1.663471e+00 -4.526571e+01 > Energy of MO: 12 unocc -1.643714e+00 -4.472808e+01 > Energy of MO: 13 unocc -1.633562e+00 -4.445184e+01 < Electronic energy(SCF): -5.340728e+00 -1.453298e+02 > Electronic energy(SCF): 1.260638e+01 3.430399e+02 < Total Dipole moment(SCF): 1.297759e-01 -2.690253e-02 -9.171420e-03 1.328520e-01 3.298575e-01 -6.837943e-02 -2.331143e-02 3.376761e-01 > Total Dipole moment(SCF): 6.897991e+00 -1.585790e-01 7.604333e-04 6.899814e+00 1.753295e+01 -4.030676e-01 1.932829e-03 1.753758e+01 < Electronic Dipole moment(SCF): 1.574628e-01 -1.556695e-02 4.972981e-03 1.583086e-01 4.002306e-01 -3.956724e-02 1.264006e-02 4.023803e-01 > Electronic Dipole moment(SCF): 6.925678e+00 -1.472434e-01 1.490483e-02 6.927259e+00 1.760332e+01 -3.742554e-01 3.788432e-02 1.760734e+01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -5.161257e-02 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -5.271057e-02 < Mulliken charge(SCF): 0 2 H 1.000000e+00 2.326262e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 1.219337e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 1.486492e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 1.578904e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 1.599962e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 2.221356e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -5.377461e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.795260e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Excitation energies: 1 4.277634e-01 1.164013e+01 9.852585e-01 (6 -> 7) < Excitation energies: 2 4.355293e-01 1.185145e+01 9.851348e-01 (5 -> 7) < Excitation energies: 3 4.503799e-01 1.225556e+01 9.815653e-01 (6 -> 8) < Excitation energies: 4 4.569359e-01 1.243396e+01 9.782131e-01 (5 -> 8) < Excitation energies: 5 4.987458e-01 1.357167e+01 9.919584e-01 (4 -> 7) < Excitation energies: 6 5.092355e-01 1.385711e+01 9.557480e-01 (4 -> 8) < Excitation energies: 7 5.169548e-01 1.406717e+01 6.822018e-01 (6 -> 12) < Excitation energies: 8 5.211040e-01 1.418008e+01 -7.053748e-01 (6 -> 11) < Excitation energies: 9 5.352123e-01 1.456398e+01 -6.438341e-01 (6 -> 9) < Excitation energies: 10 5.375347e-01 1.462718e+01 6.639780e-01 (6 -> 12) < Excitation energies: 11 5.401140e-01 1.469737e+01 -6.401453e-01 (6 -> 10) < Excitation energies: 12 5.471225e-01 1.488808e+01 6.337223e-01 (6 -> 11) < Excitation energies: 13 5.733530e-01 1.560185e+01 6.311796e-01 (5 -> 11) < Excitation energies: 14 5.752293e-01 1.565291e+01 8.529643e-01 (4 -> 9) < Excitation energies: 15 5.792640e-01 1.576270e+01 8.753867e-01 (4 -> 10) < Excitation energies: 16 5.851928e-01 1.592404e+01 -6.518203e-01 (4 -> 11) < Excitation energies: 17 5.857205e-01 1.593839e+01 6.604136e-01 (4 -> 12) < Excitation energies: 18 6.013947e-01 1.636491e+01 7.887539e-01 (6 -> 13) < Excitation energies: 19 6.058033e-01 1.648488e+01 6.388687e-01 (5 -> 12) < Excitation energies: 20 6.149055e-01 1.673256e+01 7.669006e-01 (5 -> 13) < Excitation energies: 21 6.201229e-01 1.687454e+01 9.856819e-01 (3 -> 7) < Excitation energies: 22 6.268905e-01 1.705870e+01 9.846702e-01 (2 -> 7) < Excitation energies: 23 6.537009e-01 1.778825e+01 9.483383e-01 (3 -> 8) < Excitation energies: 24 6.596186e-01 1.794928e+01 9.462007e-01 (2 -> 8) < Excitation energies: 25 7.067267e-01 1.923117e+01 6.955949e-01 (4 -> 13) < Excitation energies: 26 7.243762e-01 1.971144e+01 -6.782455e-01 (2 -> 9) < Excitation energies: 27 7.284808e-01 1.982313e+01 -6.955718e-01 (3 -> 11) < Excitation energies: 28 7.373594e-01 2.006473e+01 5.784601e-01 (3 -> 9) < Excitation energies: 29 7.381239e-01 2.008553e+01 7.274088e-01 (3 -> 12) < Excitation energies: 30 7.390479e-01 2.011068e+01 6.011135e-01 (3 -> 10) < Excitation energies: 31 7.406576e-01 2.015448e+01 6.685228e-01 (3 -> 11) < Excitation energies: 32 7.850267e-01 2.136183e+01 6.203426e-01 (2 -> 11) < Excitation energies: 33 7.869183e-01 2.141331e+01 9.758576e-01 (3 -> 13) < Excitation energies: 34 7.956167e-01 2.165001e+01 9.381395e-01 (2 -> 13) < Excitation energies: 35 8.246320e-01 2.243956e+01 5.762137e-01 (4 -> 13) < Excitation energies: 36 9.085601e-01 2.472338e+01 9.133785e-01 (1 -> 7) < Excitation energies: 37 9.618861e-01 2.617446e+01 8.905098e-01 (1 -> 8) < Excitation energies: 38 1.004260e+00 2.732751e+01 9.951758e-01 (1 -> 9) < Excitation energies: 39 1.009470e+00 2.746931e+01 9.949604e-01 (1 -> 10) < Excitation energies: 40 1.015228e+00 2.762599e+01 9.861295e-01 (1 -> 11) < Excitation energies: 41 1.017333e+00 2.768326e+01 9.855201e-01 (1 -> 12) < Excitation energies: 42 1.088764e+00 2.962702e+01 9.743170e-01 (1 -> 13) < Excitation energies: 43 1.353183e+00 3.682227e+01 9.747214e-01 (0 -> 7) < Excitation energies: 44 1.359236e+00 3.698699e+01 9.932691e-01 (0 -> 8) < Excitation energies: 45 1.438055e+00 3.913179e+01 9.133167e-01 (0 -> 9) < Excitation energies: 46 1.445893e+00 3.934508e+01 8.986176e-01 (0 -> 10) < Excitation energies: 47 1.448587e+00 3.941838e+01 8.659932e-01 (0 -> 12) < Excitation energies: 48 1.453102e+00 3.954122e+01 8.834486e-01 (0 -> 11) < Excitation energies: 49 1.553220e+00 4.226561e+01 9.840767e-01 (0 -> 13) > Excitation energies: 1 1.402671e-01 3.816893e+00 9.666273e-01 (6 -> 7) > Excitation energies: 2 1.478802e-01 4.024057e+00 2.938246e-02 (6 -> 7) > Excitation energies: 3 2.658137e-01 7.233218e+00 9.964902e-01 (6 -> 9) > Excitation energies: 4 2.683389e-01 7.301931e+00 9.373261e-01 (6 -> 8) > Excitation energies: 5 2.734487e-01 7.440977e+00 1.912465e-02 (6 -> 8) > Excitation energies: 6 2.761452e-01 7.514353e+00 9.611952e-01 (6 -> 10) > Excitation energies: 7 2.769724e-01 7.536862e+00 3.427080e-01 (6 -> 8) > Excitation energies: 8 2.848928e-01 7.752390e+00 2.246567e-01 (5 -> 7) > Excitation energies: 9 4.185298e-01 1.138887e+01 9.798919e-01 (6 -> 11) > Excitation energies: 10 4.276823e-01 1.163792e+01 -1.056041e-01 (5 -> 7) > Excitation energies: 11 4.424766e-01 1.204050e+01 5.050185e-02 (6 -> 12) > Excitation energies: 12 4.468855e-01 1.216047e+01 7.594152e-01 (6 -> 13) > Excitation energies: 13 4.544218e-01 1.236555e+01 7.133467e-01 (6 -> 12) > Excitation energies: 14 4.547914e-01 1.237560e+01 7.518041e-01 (5 -> 12) > Excitation energies: 15 5.486030e-01 1.492837e+01 1.047392e-02 (5 -> 13) > Excitation energies: 16 5.487717e-01 1.493296e+01 9.695079e-01 (4 -> 8) > Excitation energies: 17 5.886335e-01 1.601766e+01 4.254263e-01 (5 -> 13) > Excitation energies: 18 6.218738e-01 1.692218e+01 -6.277381e-01 (4 -> 10) > Excitation energies: 19 6.930431e-01 1.885881e+01 1.515246e-02 (6 -> 11) > Excitation energies: 20 6.974749e-01 1.897941e+01 1.520436e-02 (5 -> 11) > Excitation energies: 21 7.869188e-01 2.141332e+01 9.833706e-01 (4 -> 12) > Excitation energies: 22 7.881891e-01 2.144789e+01 8.770043e-03 (4 -> 11) > Excitation energies: 23 7.889795e-01 2.146940e+01 8.070462e-03 (4 -> 12) > Excitation energies: 24 7.926299e-01 2.156873e+01 1.042528e-02 (4 -> 12) > Excitation energies: 25 7.934115e-01 2.159000e+01 6.021733e-02 (4 -> 13) > Excitation energies: 26 7.949186e-01 2.163101e+01 9.660984e-01 (4 -> 13) > Excitation energies: 27 8.119259e-01 2.209381e+01 -5.965142e-02 (4 -> 10) > Excitation energies: 28 9.138524e-01 2.486739e+01 2.437049e-02 (4 -> 8) > Excitation energies: 29 9.141267e-01 2.487485e+01 5.398125e-02 (4 -> 11) > Excitation energies: 30 9.263020e-01 2.520616e+01 7.056218e-01 (4 -> 11) > Excitation energies: 31 9.607537e-01 2.614365e+01 9.987165e-01 (3 -> 10) > Excitation energies: 32 9.657270e-01 2.627898e+01 9.925409e-01 (2 -> 10) > Excitation energies: 33 1.116451e+00 3.038042e+01 9.987755e-01 (3 -> 11) > Excitation energies: 34 1.120478e+00 3.049000e+01 9.853681e-01 (2 -> 11) > Excitation energies: 35 1.129572e+00 3.073746e+01 8.345443e-01 (3 -> 12) > Excitation energies: 36 1.140281e+00 3.102887e+01 9.560450e-01 (2 -> 12) > Excitation energies: 37 1.145142e+00 3.116114e+01 7.587477e-01 (3 -> 13) > Excitation energies: 38 1.147767e+00 3.123258e+01 7.312089e-01 (2 -> 13) > Excitation energies: 39 1.182642e+00 3.218158e+01 3.890086e-01 (1 -> 10) > Excitation energies: 40 1.214988e+00 3.306177e+01 1.546368e-01 (4 -> 12) > Excitation energies: 41 1.223051e+00 3.328119e+01 -2.746832e-01 (1 -> 11) > Excitation energies: 42 1.237487e+00 3.367402e+01 -5.454275e-01 (1 -> 11) > Excitation energies: 43 1.308610e+00 3.560936e+01 9.974448e-01 (0 -> 7) > Excitation energies: 44 1.405977e+00 3.825890e+01 9.991958e-01 (0 -> 8) > Excitation energies: 45 1.406572e+00 3.827507e+01 9.991492e-01 (0 -> 9) > Excitation energies: 46 1.602761e+00 4.361370e+01 9.743423e-01 (0 -> 10) > Excitation energies: 47 1.721239e+00 4.683767e+01 9.910939e-01 (0 -> 11) > Excitation energies: 48 1.735730e+00 4.723200e+01 9.955583e-01 (0 -> 12) > Excitation energies: 49 1.745834e+00 4.750695e+01 9.950997e-01 (0 -> 13) < Total dipole moment: 0 1.297759e-01 -2.690253e-02 -9.171420e-03 1.328520e-01 3.298575e-01 -6.837943e-02 -2.331143e-02 3.376761e-01 < Total dipole moment: 1 2.284667e-01 -1.880364e-02 2.598888e-03 2.292539e-01 5.807045e-01 -4.779409e-02 6.605717e-03 5.827055e-01 < Total dipole moment: 2 1.431312e-01 -2.948127e-02 -9.066665e-03 1.464168e-01 3.638033e-01 -7.493394e-02 -2.304517e-02 3.721546e-01 < Total dipole moment: 3 2.568917e-01 -1.933034e-02 7.555769e-04 2.576191e-01 6.529538e-01 -4.913283e-02 1.920485e-03 6.548025e-01 < Total dipole moment: 4 1.750002e-01 -2.960190e-02 -1.074272e-02 1.778110e-01 4.448061e-01 -7.524055e-02 -2.730527e-02 4.519505e-01 < Total dipole moment: 5 2.009901e-01 -4.246790e-02 -1.903393e-02 2.063077e-01 5.108661e-01 -1.079427e-01 -4.837942e-02 5.243819e-01 < Total dipole moment: 6 2.194303e-01 -4.081791e-02 -1.929776e-02 2.240271e-01 5.577363e-01 -1.037488e-01 -4.905002e-02 5.694203e-01 < Total dipole moment: 7 -1.808730e-01 -1.904516e-02 -4.375327e-06 1.818729e-01 -4.597334e-01 -4.840798e-02 -1.112098e-05 4.622750e-01 < Total dipole moment: 8 5.516823e-01 -1.663432e-02 5.670465e-03 5.519621e-01 1.402237e+00 -4.228023e-02 1.441289e-02 1.402948e+00 < Total dipole moment: 9 -1.220883e-01 -2.135290e-02 -1.471224e-03 1.239502e-01 -3.103175e-01 -5.427367e-02 -3.739479e-03 3.150501e-01 < Total dipole moment: 10 -4.432808e-02 5.410671e-04 3.609691e-04 4.433285e-02 -1.126708e-01 1.375256e-03 9.174922e-04 1.126829e-01 < Total dipole moment: 11 4.940298e-01 -6.175261e-03 -1.853890e-04 4.940684e-01 1.255699e+00 -1.569595e-02 -4.712118e-04 1.255797e+00 < Total dipole moment: 12 4.719401e-01 -1.806184e-02 1.694701e-03 4.722887e-01 1.199552e+00 -4.590864e-02 4.307500e-03 1.200438e+00 < Total dipole moment: 13 2.609248e-01 -5.427084e-02 3.908817e-04 2.665093e-01 6.632047e-01 -1.379427e-01 9.935224e-04 6.773992e-01 < Total dipole moment: 14 -1.445225e-01 -1.098016e-01 -2.763465e-02 1.835942e-01 -3.673396e-01 -2.790879e-01 -7.024030e-02 4.666499e-01 < Total dipole moment: 15 6.839120e-01 5.556225e-02 -2.475377e-02 6.866117e-01 1.738331e+00 1.412252e-01 -6.291782e-02 1.745193e+00 < Total dipole moment: 16 2.577834e-01 -3.381584e-02 5.528347e-03 2.600506e-01 6.552201e-01 -8.595132e-02 1.405166e-02 6.609829e-01 < Total dipole moment: 17 1.637784e-01 -3.922852e-03 4.340987e-03 1.638828e-01 4.162831e-01 -9.970898e-03 1.103369e-02 4.165487e-01 < Total dipole moment: 18 3.491434e-01 -1.051156e-02 -3.979241e-03 3.493243e-01 8.874343e-01 -2.671773e-02 -1.011422e-02 8.878940e-01 < Total dipole moment: 19 -1.500776e-02 1.735588e-02 5.233099e-03 2.353390e-02 -3.814592e-02 4.411425e-02 1.330121e-02 5.981723e-02 < Total dipole moment: 20 3.575997e-01 -4.042438e-02 1.652687e-03 3.598811e-01 9.089279e-01 -1.027485e-01 4.200713e-03 9.147267e-01 < Total dipole moment: 21 -1.289713e-02 -5.533285e-02 -4.640193e-03 5.700519e-02 -3.278124e-02 -1.406421e-01 -1.179420e-02 1.448928e-01 < Total dipole moment: 22 4.019140e-02 -8.074320e-03 -2.441469e-02 4.771394e-02 1.021564e-01 -2.052288e-02 -6.205596e-02 1.212768e-01 < Total dipole moment: 23 4.832985e-02 -5.256515e-02 -5.616703e-03 7.162693e-02 1.228423e-01 -1.336073e-01 -1.427624e-02 1.820575e-01 < Total dipole moment: 24 9.436352e-02 -1.117178e-02 -2.390186e-02 9.798256e-02 2.398482e-01 -2.839583e-02 -6.075249e-02 2.490469e-01 < Total dipole moment: 25 1.110182e-01 -3.446521e-02 -1.409364e-02 1.170962e-01 2.821802e-01 -8.760183e-02 -3.582246e-02 2.976289e-01 < Total dipole moment: 26 -3.001631e-01 -3.749229e-02 -1.780141e-02 3.030189e-01 -7.629386e-01 -9.529592e-02 -4.524667e-02 7.701973e-01 < Total dipole moment: 27 2.850411e-01 -4.266072e-02 -6.275638e-03 2.882841e-01 7.245023e-01 -1.084328e-01 -1.595108e-02 7.327453e-01 < Total dipole moment: 28 -1.880379e-01 -4.711817e-02 -1.223420e-02 1.942371e-01 -4.779447e-01 -1.197625e-01 -3.109625e-02 4.937015e-01 < Total dipole moment: 29 -2.106835e-01 2.316107e-03 -4.319934e-04 2.106967e-01 -5.355042e-01 5.886959e-03 -1.098018e-03 5.355377e-01 < Total dipole moment: 30 2.005884e-01 2.305272e-02 -5.877419e-03 2.019942e-01 5.098449e-01 5.859418e-02 -1.493891e-02 5.134182e-01 < Total dipole moment: 31 4.023441e-01 -1.190694e-02 -8.398123e-03 4.026079e-01 1.022657e+00 -3.026443e-02 -2.134590e-02 1.023327e+00 < Total dipole moment: 32 2.192850e-01 -3.664329e-02 -7.800366e-03 2.224623e-01 5.573670e-01 -9.313796e-02 -1.982656e-02 5.654430e-01 < Total dipole moment: 33 1.192222e-01 -4.501691e-02 6.742896e-04 1.274398e-01 3.030326e-01 -1.144216e-01 1.713873e-03 3.239198e-01 < Total dipole moment: 34 1.790789e-01 -2.790904e-03 -1.710077e-02 1.799152e-01 4.551732e-01 -7.093773e-03 -4.346583e-02 4.572989e-01 < Total dipole moment: 35 9.164508e-02 -1.506773e-02 -1.162201e-02 9.359983e-02 2.329386e-01 -3.829835e-02 -2.954021e-02 2.379071e-01 < Total dipole moment: 36 1.402030e-01 -3.914022e-02 -1.362767e-02 1.462004e-01 3.563606e-01 -9.948455e-02 -3.463809e-02 3.716044e-01 < Total dipole moment: 37 1.453359e-01 -3.569085e-02 -1.533190e-02 1.504375e-01 3.694072e-01 -9.071710e-02 -3.896980e-02 3.823740e-01 < Total dipole moment: 38 -4.451460e-01 -1.409649e-01 -3.514387e-02 4.682533e-01 -1.131448e+00 -3.582971e-01 -8.932683e-02 1.190181e+00 < Total dipole moment: 39 7.262388e-01 7.826883e-02 -2.964243e-02 7.310454e-01 1.845915e+00 1.989396e-01 -7.534356e-02 1.858133e+00 < Total dipole moment: 40 5.195276e-01 -9.282268e-02 1.634395e-02 5.280077e-01 1.320508e+00 -2.359318e-01 4.154218e-02 1.342062e+00 < Total dipole moment: 41 -2.132184e-01 4.054536e-02 1.278241e-02 2.174153e-01 -5.419473e-01 1.030560e-01 3.248964e-02 5.526147e-01 < Total dipole moment: 42 2.561254e-01 -2.987329e-02 -9.212664e-03 2.580261e-01 6.510059e-01 -7.593033e-02 -2.341626e-02 6.558372e-01 < Total dipole moment: 43 7.577021e-02 -7.406365e-02 -3.108965e-02 1.104224e-01 1.925887e-01 -1.882511e-01 -7.902203e-02 2.806659e-01 < Total dipole moment: 44 1.088610e-01 -7.575004e-02 -3.302889e-02 1.366737e-01 2.766972e-01 -1.925374e-01 -8.395108e-02 3.473900e-01 < Total dipole moment: 45 -3.112810e-01 -1.411020e-01 -5.100982e-02 3.455541e-01 -7.911975e-01 -3.586457e-01 -1.296540e-01 8.783111e-01 < Total dipole moment: 46 4.592261e-01 8.133847e-03 -4.574851e-02 4.615709e-01 1.167237e+00 2.067418e-02 -1.162811e-01 1.173196e+00 < Total dipole moment: 47 -1.001315e-01 -2.236355e-02 -4.606676e-03 1.027019e-01 -2.545090e-01 -5.684248e-02 -1.170901e-02 2.610422e-01 < Total dipole moment: 48 3.155900e-01 -1.010527e-01 -1.010958e-03 3.313755e-01 8.021499e-01 -2.568505e-01 -2.569599e-03 8.422727e-01 < Total dipole moment: 49 2.031393e-01 -6.466809e-02 -2.579498e-02 2.147392e-01 5.163287e-01 -1.643699e-01 -6.556431e-02 5.458126e-01 > Total dipole moment: 0 6.897991e+00 -1.585790e-01 7.604333e-04 6.899814e+00 1.753295e+01 -4.030676e-01 1.932829e-03 1.753758e+01 > Total dipole moment: 1 8.211064e+00 -1.853922e-01 9.394598e-03 8.213162e+00 2.087045e+01 -4.712201e-01 2.387869e-02 2.087578e+01 > Total dipole moment: 2 6.899205e+00 -1.586037e-01 7.684115e-04 6.901027e+00 1.753603e+01 -4.031306e-01 1.953108e-03 1.754067e+01 > Total dipole moment: 3 8.121659e+00 -1.739176e-01 6.142819e-03 8.123524e+00 2.064320e+01 -4.420546e-01 1.561349e-02 2.064794e+01 > Total dipole moment: 4 7.983592e+00 -1.830273e-01 7.522027e-03 7.985693e+00 2.029227e+01 -4.652090e-01 1.911909e-02 2.029761e+01 > Total dipole moment: 5 6.898750e+00 -1.585930e-01 7.645952e-04 6.900573e+00 1.753488e+01 -4.031033e-01 1.943408e-03 1.753951e+01 > Total dipole moment: 6 7.230218e+00 -1.757321e-01 1.571573e-03 7.232353e+00 1.837738e+01 -4.466666e-01 3.994540e-03 1.838281e+01 > Total dipole moment: 7 7.043541e+00 -1.621117e-01 1.658159e-03 7.045407e+00 1.790290e+01 -4.120470e-01 4.214620e-03 1.790764e+01 > Total dipole moment: 8 6.969531e+00 -1.594057e-01 8.691473e-04 6.971353e+00 1.771478e+01 -4.051689e-01 2.209153e-03 1.771942e+01 > Total dipole moment: 9 7.265784e+00 -2.743651e-01 -3.177139e-02 7.271032e+00 1.846779e+01 -6.973667e-01 -8.075485e-02 1.848112e+01 > Total dipole moment: 10 6.915685e+00 -1.606860e-01 6.707283e-04 6.917552e+00 1.757792e+01 -4.084230e-01 1.704822e-03 1.758267e+01 > Total dipole moment: 11 6.899883e+00 -1.594936e-01 7.435674e-04 6.901726e+00 1.753776e+01 -4.053923e-01 1.889960e-03 1.754244e+01 > Total dipole moment: 12 7.060737e+00 4.959640e-02 2.654913e-02 7.060961e+00 1.794661e+01 1.260615e-01 6.748118e-02 1.794718e+01 > Total dipole moment: 13 7.023555e+00 -3.303939e-01 -2.053477e-03 7.031322e+00 1.785210e+01 -8.397777e-01 -5.219420e-03 1.787184e+01 > Total dipole moment: 14 7.135463e+00 -2.129192e-01 9.762028e-03 7.138645e+00 1.813654e+01 -5.411868e-01 2.481260e-02 1.814463e+01 > Total dipole moment: 15 6.898046e+00 -1.585617e-01 7.639126e-04 6.899868e+00 1.753309e+01 -4.030237e-01 1.941672e-03 1.753772e+01 > Total dipole moment: 16 7.959398e+00 -1.918797e-01 3.500695e-06 7.961710e+00 2.023077e+01 -4.877096e-01 8.897880e-06 2.023665e+01 > Total dipole moment: 17 6.981545e+00 -1.413251e-01 6.224445e-03 6.982979e+00 1.774532e+01 -3.592127e-01 1.582096e-02 1.774896e+01 > Total dipole moment: 18 7.074778e+00 -1.511616e-01 3.917415e-03 7.076394e+00 1.798230e+01 -3.842146e-01 9.957078e-03 1.798640e+01 > Total dipole moment: 19 6.898318e+00 -1.586113e-01 7.531444e-04 6.900141e+00 1.753378e+01 -4.031499e-01 1.914302e-03 1.753841e+01 > Total dipole moment: 20 6.898319e+00 -1.586054e-01 7.504413e-04 6.900142e+00 1.753378e+01 -4.031349e-01 1.907432e-03 1.753842e+01 > Total dipole moment: 21 7.008726e+00 -5.086481e-01 -1.566172e-02 7.027176e+00 1.781441e+01 -1.292855e+00 -3.980812e-02 1.786130e+01 > Total dipole moment: 22 6.898093e+00 -1.585881e-01 7.581169e-04 6.899916e+00 1.753321e+01 -4.030907e-01 1.926941e-03 1.753784e+01 > Total dipole moment: 23 6.898091e+00 -1.586032e-01 7.597936e-04 6.899914e+00 1.753320e+01 -4.031292e-01 1.931203e-03 1.753783e+01 > Total dipole moment: 24 6.898098e+00 -1.586079e-01 7.591959e-04 6.899921e+00 1.753322e+01 -4.031411e-01 1.929684e-03 1.753785e+01 > Total dipole moment: 25 6.898850e+00 -1.574012e-01 8.696127e-04 6.900645e+00 1.753513e+01 -4.000741e-01 2.210336e-03 1.753969e+01 > Total dipole moment: 26 7.070330e+00 1.679251e-01 3.313818e-02 7.072401e+00 1.797099e+01 4.268232e-01 8.422886e-02 1.797625e+01 > Total dipole moment: 27 6.901884e+00 -1.587262e-01 7.062662e-04 6.903709e+00 1.754284e+01 -4.034419e-01 1.795150e-03 1.754748e+01 > Total dipole moment: 28 6.898927e+00 -1.587461e-01 7.333602e-04 6.900753e+00 1.753533e+01 -4.034924e-01 1.864016e-03 1.753997e+01 > Total dipole moment: 29 6.899715e+00 -1.590000e-01 6.410753e-04 6.901547e+00 1.753733e+01 -4.041378e-01 1.629451e-03 1.754199e+01 > Total dipole moment: 30 7.061237e+00 -2.134776e-01 -1.817726e-02 7.064487e+00 1.794788e+01 -5.426061e-01 -4.620199e-02 1.795614e+01 > Total dipole moment: 31 6.205895e+00 -1.522350e-01 -5.086206e-03 6.207764e+00 1.577381e+01 -3.869428e-01 -1.292785e-02 1.577856e+01 > Total dipole moment: 32 6.215851e+00 -1.477519e-01 -4.312282e-03 6.217608e+00 1.579912e+01 -3.755479e-01 -1.096073e-02 1.580359e+01 > Total dipole moment: 33 6.296974e+00 -2.560711e-01 -3.988072e-02 6.302304e+00 1.600531e+01 -6.508680e-01 -1.013667e-01 1.601886e+01 > Total dipole moment: 34 6.307730e+00 -2.512578e-01 -3.811423e-02 6.312848e+00 1.603265e+01 -6.386338e-01 -9.687672e-02 1.604566e+01 > Total dipole moment: 35 6.301924e+00 -3.709922e-01 -8.124749e-03 6.312839e+00 1.601790e+01 -9.429684e-01 -2.065106e-02 1.604564e+01 > Total dipole moment: 36 6.159384e+00 -4.737271e-01 -1.246560e-02 6.177587e+00 1.565560e+01 -1.204094e+00 -3.168439e-02 1.570186e+01 > Total dipole moment: 37 6.232990e+00 1.108197e-01 3.007016e-02 6.234048e+00 1.584268e+01 2.816757e-01 7.643075e-02 1.584537e+01 > Total dipole moment: 38 6.229817e+00 1.833595e-01 3.574770e-02 6.232617e+00 1.583462e+01 4.660535e-01 9.086161e-02 1.584174e+01 > Total dipole moment: 39 6.777659e+00 -1.504873e-01 -8.348987e-04 6.779330e+00 1.722709e+01 -3.825006e-01 -2.122101e-03 1.723134e+01 > Total dipole moment: 40 6.896501e+00 -1.683822e-01 -4.355858e-05 6.898556e+00 1.752916e+01 -4.279850e-01 -1.107149e-04 1.753438e+01 > Total dipole moment: 41 6.864976e+00 -1.605634e-01 -1.676227e-03 6.866854e+00 1.744903e+01 -4.081115e-01 -4.260545e-03 1.745380e+01 > Total dipole moment: 42 6.643321e+00 -1.386812e-01 -7.400903e-03 6.644773e+00 1.688564e+01 -3.524924e-01 -1.881122e-02 1.688933e+01 > Total dipole moment: 43 7.491469e+00 -1.695606e-01 2.958450e-03 7.493388e+00 1.904142e+01 -4.309801e-01 7.519632e-03 1.904630e+01 > Total dipole moment: 44 7.322405e+00 -1.683573e-01 1.558367e-03 7.324340e+00 1.861170e+01 -4.279216e-01 3.960975e-03 1.861662e+01 > Total dipole moment: 45 7.319832e+00 -1.559736e-01 -7.145766e-04 7.321493e+00 1.860516e+01 -3.964454e-01 -1.816273e-03 1.860938e+01 > Total dipole moment: 46 6.390636e+00 -1.574558e-01 -5.426222e-03 6.392578e+00 1.624338e+01 -4.002128e-01 -1.379208e-02 1.624832e+01 > Total dipole moment: 47 6.451971e+00 -2.581995e-01 -3.959563e-02 6.457257e+00 1.639928e+01 -6.562779e-01 -1.006421e-01 1.641271e+01 > Total dipole moment: 48 6.308587e+00 -4.941071e-01 -1.437738e-02 6.327924e+00 1.603483e+01 -1.255895e+00 -3.654367e-02 1.608398e+01 > Total dipole moment: 49 6.370958e+00 2.209746e-01 3.851876e-02 6.374905e+00 1.619336e+01 5.616614e-01 9.790494e-02 1.620340e+01 < Electronic dipole moment: 0 1.574628e-01 -1.556695e-02 4.972981e-03 1.583086e-01 4.002306e-01 -3.956724e-02 1.264006e-02 4.023803e-01 < Electronic dipole moment: 1 2.561536e-01 -7.468054e-03 1.674329e-02 2.568088e-01 6.510777e-01 -1.898190e-02 4.255721e-02 6.527431e-01 < Electronic dipole moment: 2 1.708181e-01 -1.814569e-02 5.077736e-03 1.718542e-01 4.341764e-01 -4.612175e-02 1.290632e-02 4.368100e-01 < Electronic dipole moment: 3 2.845786e-01 -7.994757e-03 1.489998e-02 2.850806e-01 7.233269e-01 -2.032065e-02 3.787197e-02 7.246027e-01 < Electronic dipole moment: 4 2.026871e-01 -1.826632e-02 3.401685e-03 2.035369e-01 5.151793e-01 -4.642837e-02 8.646224e-03 5.173394e-01 < Electronic dipole moment: 5 2.286770e-01 -3.113232e-02 -4.889525e-03 2.308383e-01 5.812392e-01 -7.913048e-02 -1.242794e-02 5.867326e-01 < Electronic dipole moment: 6 2.471172e-01 -2.948232e-02 -5.153357e-03 2.489230e-01 6.281094e-01 -7.493661e-02 -1.309853e-02 6.326993e-01 < Electronic dipole moment: 7 -1.531861e-01 -7.709579e-03 1.414003e-02 1.540304e-01 -3.893603e-01 -1.959580e-02 3.594037e-02 3.915063e-01 < Electronic dipole moment: 8 5.793692e-01 -5.298735e-03 1.981487e-02 5.797321e-01 1.472610e+00 -1.346804e-02 5.036437e-02 1.473532e+00 < Electronic dipole moment: 9 -9.440138e-02 -1.001732e-02 1.267318e-02 9.577357e-02 -2.399444e-01 -2.546148e-02 3.221201e-02 2.434322e-01 < Electronic dipole moment: 10 -1.664117e-02 1.187665e-02 1.450537e-02 2.506769e-02 -4.229764e-02 3.018744e-02 3.686898e-02 6.371573e-02 < Electronic dipole moment: 11 5.217167e-01 5.160323e-03 1.395901e-02 5.219289e-01 1.326072e+00 1.311623e-02 3.548028e-02 1.326611e+00 < Electronic dipole moment: 12 4.996271e-01 -6.726260e-03 1.583910e-02 4.999233e-01 1.269926e+00 -1.709645e-02 4.025899e-02 1.270679e+00 < Electronic dipole moment: 13 2.886117e-01 -4.293525e-02 1.453528e-02 2.921496e-01 7.335778e-01 -1.091306e-01 3.694501e-02 7.425704e-01 < Electronic dipole moment: 14 -1.168356e-01 -9.846603e-02 -1.349025e-02 1.533887e-01 -2.969665e-01 -2.502757e-01 -3.428881e-02 3.898753e-01 < Electronic dipole moment: 15 7.115990e-01 6.689783e-02 -1.060937e-02 7.148153e-01 1.808704e+00 1.700374e-01 -2.696633e-02 1.816880e+00 < Electronic dipole moment: 16 2.854703e-01 -2.248026e-02 1.967275e-02 2.870290e-01 7.255932e-01 -5.713913e-02 5.000315e-02 7.295551e-01 < Electronic dipole moment: 17 1.914653e-01 7.412732e-03 1.848539e-02 1.924983e-01 4.866563e-01 1.884129e-02 4.698518e-02 4.892820e-01 < Electronic dipole moment: 18 3.768303e-01 8.240224e-04 1.016516e-02 3.769683e-01 9.578074e-01 2.094456e-03 2.583726e-02 9.581581e-01 < Electronic dipole moment: 19 1.267915e-02 2.869146e-02 1.937750e-02 3.687070e-02 3.222720e-02 7.292643e-02 4.925270e-02 9.371598e-02 < Electronic dipole moment: 20 3.852866e-01 -2.908880e-02 1.579709e-02 3.867059e-01 9.793010e-01 -7.393636e-02 4.015220e-02 9.829086e-01 < Electronic dipole moment: 21 1.478978e-02 -4.399727e-02 9.504209e-03 4.737961e-02 3.759189e-02 -1.118299e-01 2.415729e-02 1.204270e-01 < Electronic dipole moment: 22 6.787831e-02 3.261263e-03 -1.027029e-02 6.872831e-02 1.725295e-01 8.289307e-03 -2.610447e-02 1.746900e-01 < Electronic dipole moment: 23 7.601677e-02 -4.122957e-02 8.527698e-03 8.689734e-02 1.932154e-01 -1.047951e-01 2.167525e-02 2.208711e-01 < Electronic dipole moment: 24 1.220504e-01 1.638084e-04 -9.757463e-03 1.224400e-01 3.102213e-01 4.163594e-04 -2.480100e-02 3.112114e-01 < Electronic dipole moment: 25 1.387051e-01 -2.312962e-02 5.076227e-05 1.406204e-01 3.525533e-01 -5.878965e-02 1.290249e-04 3.574214e-01 < Electronic dipole moment: 26 -2.724762e-01 -2.615671e-02 -3.657006e-03 2.737532e-01 -6.925655e-01 -6.648373e-02 -9.295184e-03 6.958114e-01 < Electronic dipole moment: 27 3.127280e-01 -3.132514e-02 7.868763e-03 3.143914e-01 7.948754e-01 -7.962057e-02 2.000041e-02 7.991035e-01 < Electronic dipole moment: 28 -1.603510e-01 -3.578259e-02 1.910197e-03 1.643060e-01 -4.075716e-01 -9.095029e-02 4.855237e-03 4.176244e-01 < Electronic dipole moment: 29 -1.829966e-01 1.365169e-02 1.371241e-02 1.840167e-01 -4.651311e-01 3.469914e-02 3.485347e-02 4.677240e-01 < Electronic dipole moment: 30 2.282753e-01 3.438830e-02 8.266982e-03 2.309989e-01 5.802180e-01 8.740637e-02 2.101258e-02 5.871408e-01 < Electronic dipole moment: 31 4.300311e-01 -5.713565e-04 5.746278e-03 4.300698e-01 1.093030e+00 -1.452244e-03 1.460558e-02 1.093129e+00 < Electronic dipole moment: 32 2.469719e-01 -2.530770e-02 6.344035e-03 2.483462e-01 6.277401e-01 -6.432578e-02 1.612493e-02 6.312333e-01 < Electronic dipole moment: 33 1.469091e-01 -3.368132e-02 1.481869e-02 1.514474e-01 3.734057e-01 -8.560940e-02 3.766536e-02 3.849409e-01 < Electronic dipole moment: 34 2.067658e-01 8.544679e-03 -2.956369e-03 2.069634e-01 5.255464e-01 2.171841e-02 -7.514341e-03 5.260486e-01 < Electronic dipole moment: 35 1.193320e-01 -3.732143e-03 2.522391e-03 1.194170e-01 3.033117e-01 -9.486163e-03 6.411280e-03 3.035278e-01 < Electronic dipole moment: 36 1.678899e-01 -2.780464e-02 5.167314e-04 1.701775e-01 4.267337e-01 -7.067236e-02 1.313400e-03 4.325482e-01 < Electronic dipole moment: 37 1.730229e-01 -2.435526e-02 -1.187495e-03 1.747326e-01 4.397803e-01 -6.190492e-02 -3.018311e-03 4.441262e-01 < Electronic dipole moment: 38 -4.174591e-01 -1.296293e-01 -2.099947e-02 4.376263e-01 -1.061075e+00 -3.294849e-01 -5.337534e-02 1.112335e+00 < Electronic dipole moment: 39 7.539257e-01 8.960441e-02 -1.549803e-02 7.593899e-01 1.916288e+00 2.277517e-01 -3.939208e-02 1.930177e+00 < Electronic dipole moment: 40 5.472145e-01 -8.148709e-02 3.048835e-02 5.540879e-01 1.390881e+00 -2.071196e-01 7.749367e-02 1.408351e+00 < Electronic dipole moment: 41 -1.855315e-01 5.188094e-02 2.692681e-02 1.945216e-01 -4.715742e-01 1.318682e-01 6.844113e-02 4.944246e-01 < Electronic dipole moment: 42 2.838123e-01 -1.853770e-02 4.931737e-03 2.844598e-01 7.213790e-01 -4.711815e-02 1.253523e-02 7.230248e-01 < Electronic dipole moment: 43 1.034571e-01 -6.272807e-02 -1.694525e-02 1.221693e-01 2.629618e-01 -1.594389e-01 -4.307054e-02 3.105234e-01 < Electronic dipole moment: 44 1.365480e-01 -6.441445e-02 -1.888449e-02 1.521552e-01 3.470704e-01 -1.637252e-01 -4.799959e-02 3.867399e-01 < Electronic dipole moment: 45 -2.835941e-01 -1.297665e-01 -3.686541e-02 3.140446e-01 -7.208244e-01 -3.298335e-01 -9.370256e-02 7.982219e-01 < Electronic dipole moment: 46 4.869130e-01 1.946943e-02 -3.160411e-02 4.883259e-01 1.237610e+00 4.948637e-02 -8.032965e-02 1.241201e+00 < Electronic dipole moment: 47 -7.244462e-02 -1.102797e-02 9.537725e-03 7.389727e-02 -1.841359e-01 -2.803030e-02 2.424248e-02 1.878282e-01 < Electronic dipole moment: 48 3.432769e-01 -8.971716e-02 1.313344e-02 3.550503e-01 8.725230e-01 -2.280383e-01 3.338189e-02 9.024479e-01 < Electronic dipole moment: 49 2.308262e-01 -5.333250e-02 -1.165058e-02 2.371936e-01 5.867018e-01 -1.355577e-01 -2.961282e-02 6.028862e-01 > Electronic dipole moment: 0 6.925678e+00 -1.472434e-01 1.490483e-02 6.927259e+00 1.760332e+01 -3.742554e-01 3.788432e-02 1.760734e+01 > Electronic dipole moment: 1 8.238751e+00 -1.740566e-01 2.353900e-02 8.240623e+00 2.094082e+01 -4.424079e-01 5.983018e-02 2.094558e+01 > Electronic dipole moment: 2 6.926891e+00 -1.472682e-01 1.491281e-02 6.928473e+00 1.760641e+01 -3.743184e-01 3.790460e-02 1.761042e+01 > Electronic dipole moment: 3 8.149346e+00 -1.625820e-01 2.028722e-02 8.150993e+00 2.071358e+01 -4.132424e-01 5.156498e-02 2.071776e+01 > Electronic dipole moment: 4 8.011278e+00 -1.716917e-01 2.166643e-02 8.013147e+00 2.036264e+01 -4.363969e-01 5.507058e-02 2.036739e+01 > Electronic dipole moment: 5 6.926437e+00 -1.472574e-01 1.490900e-02 6.928018e+00 1.760525e+01 -3.742911e-01 3.789490e-02 1.760927e+01 > Electronic dipole moment: 6 7.257904e+00 -1.643965e-01 1.571597e-02 7.259783e+00 1.844776e+01 -4.178544e-01 3.994603e-02 1.845253e+01 > Electronic dipole moment: 7 7.071228e+00 -1.507761e-01 1.580256e-02 7.072853e+00 1.797327e+01 -3.832348e-01 4.016611e-02 1.797740e+01 > Electronic dipole moment: 8 6.997218e+00 -1.480701e-01 1.501355e-02 6.998800e+00 1.778516e+01 -3.763567e-01 3.816064e-02 1.778918e+01 > Electronic dipole moment: 9 7.293471e+00 -2.630295e-01 -1.762699e-02 7.298234e+00 1.853816e+01 -6.685545e-01 -4.480336e-02 1.855026e+01 > Electronic dipole moment: 10 6.943372e+00 -1.493504e-01 1.481513e-02 6.944994e+00 1.764830e+01 -3.796109e-01 3.765631e-02 1.765242e+01 > Electronic dipole moment: 11 6.927570e+00 -1.481580e-01 1.488797e-02 6.929170e+00 1.760813e+01 -3.765801e-01 3.784145e-02 1.761220e+01 > Electronic dipole moment: 12 7.088424e+00 6.093199e-02 4.069354e-02 7.088803e+00 1.801698e+01 1.548737e-01 1.034327e-01 1.801794e+01 > Electronic dipole moment: 13 7.051242e+00 -3.190583e-01 1.209092e-02 7.058467e+00 1.792247e+01 -8.109655e-01 3.073207e-02 1.794084e+01 > Electronic dipole moment: 14 7.163149e+00 -2.015836e-01 2.390643e-02 7.166025e+00 1.820691e+01 -5.123746e-01 6.076409e-02 1.821422e+01 > Electronic dipole moment: 15 6.925732e+00 -1.472261e-01 1.490831e-02 6.927313e+00 1.760346e+01 -3.742115e-01 3.789316e-02 1.760748e+01 > Electronic dipole moment: 16 7.987085e+00 -1.805441e-01 1.414790e-02 7.989137e+00 2.030115e+01 -4.588974e-01 3.596039e-02 2.030637e+01 > Electronic dipole moment: 17 7.009232e+00 -1.299895e-01 2.036885e-02 7.010467e+00 1.781570e+01 -3.304005e-01 5.177245e-02 1.781883e+01 > Electronic dipole moment: 18 7.102465e+00 -1.398261e-01 1.806182e-02 7.103864e+00 1.805267e+01 -3.554024e-01 4.590857e-02 1.805622e+01 > Electronic dipole moment: 19 6.926004e+00 -1.472758e-01 1.489755e-02 6.927586e+00 1.760415e+01 -3.743377e-01 3.786579e-02 1.760817e+01 > Electronic dipole moment: 20 6.926006e+00 -1.472698e-01 1.489484e-02 6.927588e+00 1.760415e+01 -3.743227e-01 3.785892e-02 1.760817e+01 > Electronic dipole moment: 21 7.036413e+00 -4.973125e-01 -1.517316e-03 7.053965e+00 1.788478e+01 -1.264043e+00 -3.856634e-03 1.792939e+01 > Electronic dipole moment: 22 6.925780e+00 -1.472525e-01 1.490252e-02 6.927361e+00 1.760358e+01 -3.742785e-01 3.787843e-02 1.760760e+01 > Electronic dipole moment: 23 6.925777e+00 -1.472676e-01 1.490419e-02 6.927359e+00 1.760357e+01 -3.743170e-01 3.788269e-02 1.760759e+01 > Electronic dipole moment: 24 6.925785e+00 -1.472723e-01 1.490360e-02 6.927367e+00 1.760359e+01 -3.743290e-01 3.788117e-02 1.760761e+01 > Electronic dipole moment: 25 6.926537e+00 -1.460656e-01 1.501401e-02 6.928093e+00 1.760550e+01 -3.712619e-01 3.816182e-02 1.760946e+01 > Electronic dipole moment: 26 7.098017e+00 1.792607e-01 4.728258e-02 7.100437e+00 1.804136e+01 4.556354e-01 1.201804e-01 1.804752e+01 > Electronic dipole moment: 27 6.929571e+00 -1.473906e-01 1.485067e-02 6.931154e+00 1.761322e+01 -3.746297e-01 3.774664e-02 1.761724e+01 > Electronic dipole moment: 28 6.926614e+00 -1.474105e-01 1.487776e-02 6.928198e+00 1.760570e+01 -3.746802e-01 3.781550e-02 1.760973e+01 > Electronic dipole moment: 29 6.927402e+00 -1.476644e-01 1.478548e-02 6.928992e+00 1.760770e+01 -3.753256e-01 3.758094e-02 1.761174e+01 > Electronic dipole moment: 30 7.088924e+00 -2.021420e-01 -4.032855e-03 7.091807e+00 1.801825e+01 -5.137939e-01 -1.025050e-02 1.802558e+01 > Electronic dipole moment: 31 6.233582e+00 -1.408994e-01 9.058196e-03 6.235180e+00 1.584419e+01 -3.581306e-01 2.302364e-02 1.584825e+01 > Electronic dipole moment: 32 6.243537e+00 -1.364163e-01 9.832119e-03 6.245035e+00 1.586949e+01 -3.467357e-01 2.499076e-02 1.587330e+01 > Electronic dipole moment: 33 6.324661e+00 -2.447356e-01 -2.573632e-02 6.329446e+00 1.607569e+01 -6.220559e-01 -6.541522e-02 1.608785e+01 > Electronic dipole moment: 34 6.335417e+00 -2.399223e-01 -2.396983e-02 6.340004e+00 1.610303e+01 -6.098217e-01 -6.092523e-02 1.611469e+01 > Electronic dipole moment: 35 6.329610e+00 -3.596567e-01 6.019652e-03 6.339823e+00 1.608827e+01 -9.141562e-01 1.530043e-02 1.611423e+01 > Electronic dipole moment: 36 6.187071e+00 -4.623915e-01 1.678806e-03 6.204326e+00 1.572597e+01 -1.175282e+00 4.267100e-03 1.576983e+01 > Electronic dipole moment: 37 6.260677e+00 1.221553e-01 4.421456e-02 6.262025e+00 1.591306e+01 3.104878e-01 1.123822e-01 1.591648e+01 > Electronic dipole moment: 38 6.257503e+00 1.946951e-01 4.989210e-02 6.260730e+00 1.590499e+01 4.948656e-01 1.268131e-01 1.591319e+01 > Electronic dipole moment: 39 6.805346e+00 -1.391517e-01 1.330950e-02 6.806782e+00 1.729747e+01 -3.536884e-01 3.382939e-02 1.730112e+01 > Electronic dipole moment: 40 6.924188e+00 -1.570466e-01 1.410084e-02 6.925983e+00 1.759953e+01 -3.991728e-01 3.584077e-02 1.760410e+01 > Electronic dipole moment: 41 6.892663e+00 -1.492278e-01 1.246817e-02 6.894290e+00 1.751941e+01 -3.792993e-01 3.169094e-02 1.752354e+01 > Electronic dipole moment: 42 6.671008e+00 -1.273456e-01 6.743499e-03 6.672227e+00 1.695602e+01 -3.236802e-01 1.714027e-02 1.695911e+01 > Electronic dipole moment: 43 7.519156e+00 -1.582250e-01 1.710285e-02 7.520840e+00 1.911179e+01 -4.021679e-01 4.347112e-02 1.911607e+01 > Electronic dipole moment: 44 7.350092e+00 -1.570217e-01 1.570277e-02 7.351786e+00 1.868207e+01 -3.991094e-01 3.991246e-02 1.868638e+01 > Electronic dipole moment: 45 7.347519e+00 -1.446380e-01 1.342982e-02 7.348955e+00 1.867553e+01 -3.676332e-01 3.413522e-02 1.867918e+01 > Electronic dipole moment: 46 6.418323e+00 -1.461202e-01 8.718179e-03 6.419992e+00 1.631375e+01 -3.714006e-01 2.215941e-02 1.631800e+01 > Electronic dipole moment: 47 6.479658e+00 -2.468640e-01 -2.545123e-02 6.484409e+00 1.646965e+01 -6.274657e-01 -6.469058e-02 1.648173e+01 > Electronic dipole moment: 48 6.336274e+00 -4.827715e-01 -2.329834e-04 6.354639e+00 1.610521e+01 -1.227083e+00 -5.921850e-04 1.615189e+01 > Electronic dipole moment: 49 6.398645e+00 2.323101e-01 5.266316e-02 6.403077e+00 1.626374e+01 5.904736e-01 1.338564e-01 1.627500e+01 < Transition dipole moment: 0 -> 1 1.816002e-02 2.201292e-02 6.006687e-01 6.013462e-01 4.615817e-02 5.595129e-02 1.526748e+00 1.528470e+00 < Transition dipole moment: 0 -> 2 7.633253e-02 6.006544e-01 -1.887082e-02 6.057792e-01 1.940180e-01 1.526711e+00 -4.796486e-02 1.539737e+00 < Transition dipole moment: 0 -> 3 -4.760309e-03 -9.783772e-03 1.725650e-03 1.101638e-02 -1.209950e-02 -2.486787e-02 4.386165e-03 2.800085e-02 < Transition dipole moment: 0 -> 4 -1.355815e-03 3.713544e-02 -9.550730e-03 3.836790e-02 -3.446139e-03 9.438889e-02 -2.427554e-02 9.752149e-02 < Transition dipole moment: 0 -> 5 7.519027e-01 -6.411535e-02 -6.697046e-03 7.546611e-01 1.911147e+00 -1.629650e-01 -1.702220e-02 1.918158e+00 < Transition dipole moment: 0 -> 6 7.851075e-02 5.781276e-03 8.781135e-03 7.921155e-02 1.995545e-01 1.469454e-02 2.231942e-02 2.013357e-01 < Transition dipole moment: 0 -> 7 -1.421625e-03 -1.832990e-02 3.370881e-02 3.839649e-02 -3.613412e-03 -4.658996e-02 8.567927e-02 9.759415e-02 < Transition dipole moment: 0 -> 8 -1.173251e-03 -2.691986e-03 7.392701e-04 3.028172e-03 -2.982107e-03 -6.842348e-03 1.879038e-03 7.696848e-03 < Transition dipole moment: 0 -> 9 5.741234e-02 1.524906e-01 9.031831e-03 1.631904e-01 1.459276e-01 3.875924e-01 2.295663e-02 4.147888e-01 < Transition dipole moment: 0 -> 10 -3.602896e-02 -4.418831e-02 -1.144680e-01 1.278813e-01 -9.157649e-02 -1.123155e-01 -2.909487e-01 3.250418e-01 < Transition dipole moment: 0 -> 11 1.215621e-01 5.922387e-01 -5.955192e-02 6.075117e-01 3.089802e-01 1.505321e+00 -1.513659e-01 1.544141e+00 < Transition dipole moment: 0 -> 12 -1.172043e-02 -7.571266e-02 -7.308069e-01 7.348119e-01 -2.979036e-02 -1.924424e-01 -1.857526e+00 1.867706e+00 < Transition dipole moment: 0 -> 13 -6.572708e-01 -5.325660e-02 -3.157722e-02 6.601805e-01 -1.670616e+00 -1.353648e-01 -8.026131e-02 1.678012e+00 < Transition dipole moment: 0 -> 14 3.040647e-01 1.297747e-02 -4.508307e-02 3.076625e-01 7.728554e-01 3.298544e-02 -1.145897e-01 7.820002e-01 < Transition dipole moment: 0 -> 15 3.626951e-02 1.738186e-02 2.508315e-02 4.740012e-02 9.218793e-02 4.418030e-02 6.375503e-02 1.204791e-01 < Transition dipole moment: 0 -> 16 -5.637971e-02 3.237301e-02 -9.621118e-03 6.572099e-02 -1.433030e-01 8.228400e-02 -2.445445e-02 1.670461e-01 < Transition dipole moment: 0 -> 17 1.966879e-01 -1.011647e-02 3.542303e-03 1.969798e-01 4.999310e-01 -2.571350e-02 9.003639e-03 5.006728e-01 < Transition dipole moment: 0 -> 18 5.030278e-02 -4.389963e-02 -8.853060e-01 8.878199e-01 1.278569e-01 -1.115817e-01 -2.250224e+00 2.256614e+00 < Transition dipole moment: 0 -> 19 1.373652e-01 1.025575e-02 -4.272912e-02 1.442226e-01 3.491477e-01 2.606753e-02 -1.086066e-01 3.665774e-01 < Transition dipole moment: 0 -> 20 1.833845e-01 -9.572945e-01 6.564648e-02 9.769094e-01 4.661171e-01 -2.433200e+00 1.668567e-01 2.483057e+00 < Transition dipole moment: 0 -> 21 -1.219875e-02 8.049629e-03 4.249221e-03 1.522044e-02 -3.100613e-02 2.046012e-02 1.080045e-02 3.868652e-02 < Transition dipole moment: 0 -> 22 -3.536283e-02 9.601016e-05 7.548296e-03 3.615958e-02 -8.988336e-02 2.440335e-04 1.918586e-02 9.190851e-02 < Transition dipole moment: 0 -> 23 5.463187e-03 -5.923888e-02 8.626587e-01 8.647075e-01 1.388604e-02 -1.505702e-01 2.192660e+00 2.197868e+00 < Transition dipole moment: 0 -> 24 4.299134e-02 8.143660e-01 9.296786e-02 8.207821e-01 1.092731e-01 2.069912e+00 2.363008e-01 2.086221e+00 < Transition dipole moment: 0 -> 25 8.066258e-01 1.988667e-01 2.930515e-03 8.307838e-01 2.050239e+00 5.054687e-01 7.448628e-03 2.111642e+00 < Transition dipole moment: 0 -> 26 -1.914500e-02 7.024923e-02 -1.378324e-01 1.558822e-01 -4.866173e-02 1.785558e-01 -3.503352e-01 3.962131e-01 < Transition dipole moment: 0 -> 27 2.257493e-02 -8.859571e-02 1.346011e-01 1.627154e-01 5.737976e-02 -2.251879e-01 3.421220e-01 4.135813e-01 < Transition dipole moment: 0 -> 28 -9.458500e-02 3.175079e-01 4.293678e-01 5.423231e-01 -2.404111e-01 8.070248e-01 1.091344e+00 1.378448e+00 < Transition dipole moment: 0 -> 29 2.688823e-02 -9.961667e-02 6.733013e-01 6.811615e-01 6.834307e-02 -2.532004e-01 1.711361e+00 1.731340e+00 < Transition dipole moment: 0 -> 30 1.644205e-01 -7.693755e-01 7.793242e-02 7.905987e-01 4.179154e-01 -1.955558e+00 1.980845e-01 2.009502e+00 < Transition dipole moment: 0 -> 31 -9.062219e-03 -4.478920e-02 -2.130906e-01 2.179354e-01 -2.303387e-02 -1.138428e-01 -5.416225e-01 5.539365e-01 < Transition dipole moment: 0 -> 32 7.482343e-02 -1.862845e-02 -1.155606e-02 7.796863e-02 1.901822e-01 -4.734880e-02 -2.937259e-02 1.981765e-01 < Transition dipole moment: 0 -> 33 -7.056017e-03 3.621854e-03 2.353980e-03 8.273236e-03 -1.793461e-02 9.205837e-03 5.983223e-03 2.102847e-02 < Transition dipole moment: 0 -> 34 -1.683991e-03 2.554481e-03 2.367630e-03 3.868704e-03 -4.280280e-03 6.492844e-03 6.017917e-03 9.833267e-03 < Transition dipole moment: 0 -> 35 9.954716e-01 -1.821557e-02 -4.649152e-03 9.956491e-01 2.530237e+00 -4.629936e-02 -1.181697e-02 2.530688e+00 < Transition dipole moment: 0 -> 36 -8.461485e-03 -5.894984e-03 -3.490078e-03 1.088707e-02 -2.150695e-02 -1.498356e-02 -8.870895e-03 2.767217e-02 < Transition dipole moment: 0 -> 37 1.747083e-01 3.035987e-02 6.970318e-03 1.774635e-01 4.440644e-01 7.716711e-02 1.771678e-02 4.510674e-01 < Transition dipole moment: 0 -> 38 -1.376540e-02 2.117361e-02 2.287825e-01 2.301722e-01 -3.498816e-02 5.381796e-02 5.815072e-01 5.850395e-01 < Transition dipole moment: 0 -> 39 6.320460e-03 1.647900e-02 -2.052918e-01 2.060491e-01 1.606501e-02 4.188545e-02 -5.217998e-01 5.237247e-01 < Transition dipole moment: 0 -> 40 1.163611e-02 -5.958236e-02 -2.679928e-02 6.636006e-02 2.957605e-02 -1.514433e-01 -6.811699e-02 1.686705e-01 < Transition dipole moment: 0 -> 41 -3.803020e-02 3.269466e-01 -1.427425e-02 3.294603e-01 -9.666314e-02 8.310155e-01 -3.628154e-02 8.374048e-01 < Transition dipole moment: 0 -> 42 6.199524e-02 5.626028e-03 3.523620e-03 6.234964e-02 1.575762e-01 1.429994e-02 8.956150e-03 1.584770e-01 < Transition dipole moment: 0 -> 43 7.485521e-01 4.779958e-03 3.681053e-03 7.485764e-01 1.902630e+00 1.214944e-02 9.356305e-03 1.902692e+00 < Transition dipole moment: 0 -> 44 5.870452e-02 3.712041e-03 1.107456e-03 5.883219e-02 1.492120e-01 9.435068e-03 2.814873e-03 1.495365e-01 < Transition dipole moment: 0 -> 45 8.886961e-03 -2.111698e-03 -1.481154e-02 1.740169e-02 2.258841e-02 -5.367402e-03 -3.764718e-02 4.423070e-02 < Transition dipole moment: 0 -> 46 7.720233e-03 -1.588283e-03 -5.974635e-02 6.026401e-02 1.962288e-02 -4.037014e-03 -1.518601e-01 1.531759e-01 < Transition dipole moment: 0 -> 47 3.807372e-03 6.885691e-03 2.101261e-02 2.243744e-02 9.677377e-03 1.750168e-02 5.340874e-02 5.703029e-02 < Transition dipole moment: 0 -> 48 1.949550e-02 -5.988391e-02 7.544402e-04 6.298196e-02 4.955263e-02 -1.522098e-01 1.917596e-03 1.600842e-01 < Transition dipole moment: 0 -> 49 9.910273e-02 9.947454e-03 3.077606e-03 9.964825e-02 2.518941e-01 2.528391e-02 7.822497e-03 2.532806e-01 < Transition dipole moment: 1 -> 2 7.490420e-04 6.052664e-05 1.267102e-04 7.620911e-04 1.903875e-03 1.538434e-04 3.220653e-04 1.937043e-03 < Transition dipole moment: 1 -> 3 1.064107e-02 1.248118e-03 1.132455e-04 1.071462e-02 2.704691e-02 3.172399e-03 2.878413e-04 2.723384e-02 < Transition dipole moment: 1 -> 4 8.775697e-04 -2.514649e-05 3.522403e-05 8.786363e-04 2.230560e-03 -6.391601e-05 8.953058e-05 2.233271e-03 < Transition dipole moment: 1 -> 5 -6.146617e-04 -9.070547e-05 -3.638291e-05 6.223826e-04 -1.562314e-03 -2.305504e-04 -9.247614e-05 1.581939e-03 < Transition dipole moment: 1 -> 6 1.120008e-03 2.033648e-04 1.292060e-04 1.145631e-03 2.846777e-03 5.169018e-04 3.284089e-04 2.911903e-03 < Transition dipole moment: 1 -> 7 3.055369e-02 9.073662e-03 1.489555e-03 3.190733e-02 7.765974e-02 2.306295e-02 3.786071e-03 8.110037e-02 < Transition dipole moment: 1 -> 8 -1.776102e-02 5.447186e-03 -3.904459e-03 1.898342e-02 -4.514401e-02 1.384537e-02 -9.924146e-03 4.825106e-02 < Transition dipole moment: 1 -> 9 9.079341e-03 1.226015e-04 3.024853e-04 9.085206e-03 2.307739e-02 3.116220e-04 7.688410e-04 2.309229e-02 < Transition dipole moment: 1 -> 10 -4.960371e-02 -4.778249e-03 -1.851634e-04 4.983366e-02 -1.260801e-01 -1.214510e-02 -4.706386e-04 1.266646e-01 < Transition dipole moment: 1 -> 11 -2.488060e-03 1.249688e-04 3.918023e-05 2.491504e-03 -6.324018e-03 3.176390e-04 9.958623e-05 6.332773e-03 < Transition dipole moment: 1 -> 12 1.866434e-02 -1.842801e-03 6.540544e-05 1.875521e-02 4.744003e-02 -4.683934e-03 1.662441e-04 4.767099e-02 < Transition dipole moment: 1 -> 13 -1.189843e-02 -2.989250e-03 -4.789224e-04 1.227752e-02 -3.024279e-02 -7.597917e-03 -1.217299e-03 3.120635e-02 < Transition dipole moment: 1 -> 14 -1.818624e-02 -2.655836e-03 -7.828389e-04 1.839580e-02 -4.622482e-02 -6.750463e-03 -1.989778e-03 4.675748e-02 < Transition dipole moment: 1 -> 15 7.375464e-03 1.271044e-03 -7.552047e-04 7.522191e-03 1.874656e-02 3.230671e-03 -1.919539e-03 1.911951e-02 < Transition dipole moment: 1 -> 16 1.767234e-03 4.004179e-05 -2.164631e-04 1.780892e-03 4.491862e-03 1.017761e-04 -5.501945e-04 4.526577e-03 < Transition dipole moment: 1 -> 17 2.397797e-03 2.908779e-04 -2.188135e-04 2.425267e-03 6.094593e-03 7.393380e-04 -5.561685e-04 6.164415e-03 < Transition dipole moment: 1 -> 18 1.525844e-02 2.043819e-04 -8.131542e-05 1.526002e-02 3.878309e-02 5.194871e-04 -2.066832e-04 3.878712e-02 < Transition dipole moment: 1 -> 19 -7.327696e-04 -3.369217e-04 -4.543301e-04 9.256800e-04 -1.862515e-03 -8.563696e-04 -1.154792e-03 2.352844e-03 < Transition dipole moment: 1 -> 20 -8.030884e-04 -1.744098e-04 2.783985e-05 8.222803e-04 -2.041248e-03 -4.433055e-04 7.076185e-05 2.090028e-03 < Transition dipole moment: 1 -> 21 -3.650619e-03 -2.004901e-04 -2.915793e-05 3.656236e-03 -9.278949e-03 -5.095951e-04 -7.411207e-05 9.293227e-03 < Transition dipole moment: 1 -> 22 -8.247833e-04 2.167607e-07 -2.243725e-05 8.250885e-04 -2.096390e-03 5.509508e-07 -5.702980e-05 2.097166e-03 < Transition dipole moment: 1 -> 23 -1.133720e-02 -1.608521e-03 -3.600911e-04 1.145640e-02 -2.881628e-02 -4.088454e-03 -9.152605e-04 2.911926e-02 < Transition dipole moment: 1 -> 24 -1.419511e-03 -1.883529e-06 -1.250269e-04 1.425007e-03 -3.608037e-03 -4.787455e-06 -3.177868e-04 3.622008e-03 < Transition dipole moment: 1 -> 25 -1.614966e-04 1.989314e-04 1.073473e-04 2.778098e-04 -4.104836e-04 5.056332e-04 2.728498e-04 7.061223e-04 < Transition dipole moment: 1 -> 26 6.170401e-03 -1.405188e-03 -7.011029e-04 6.367098e-03 1.568360e-02 -3.571633e-03 -1.782026e-03 1.618355e-02 < Transition dipole moment: 1 -> 27 8.391456e-03 8.053572e-04 -9.776329e-06 8.430019e-03 2.132896e-02 2.047014e-03 -2.484895e-05 2.142698e-02 < Transition dipole moment: 1 -> 28 8.963549e-03 -1.808615e-04 3.202383e-04 8.971091e-03 2.278307e-02 -4.597043e-04 8.139647e-04 2.280224e-02 < Transition dipole moment: 1 -> 29 1.787893e-02 -1.374954e-03 3.650162e-04 1.793544e-02 4.544373e-02 -3.494784e-03 9.277788e-04 4.558735e-02 < Transition dipole moment: 1 -> 30 -6.455991e-04 -1.476037e-04 4.267907e-05 6.636313e-04 -1.640950e-03 -3.751714e-04 1.084794e-04 1.686783e-03 < Transition dipole moment: 1 -> 31 7.007148e-03 1.014177e-03 -5.026349e-05 7.080339e-03 1.781040e-02 2.577781e-03 -1.277571e-04 1.799643e-02 < Transition dipole moment: 1 -> 32 1.397970e-03 3.053451e-04 2.530735e-04 1.453135e-03 3.553287e-03 7.761100e-04 6.432487e-04 3.693503e-03 < Transition dipole moment: 1 -> 33 1.789323e-03 2.535227e-05 -3.066203e-05 1.789765e-03 4.548005e-03 6.443905e-05 -7.793513e-05 4.549129e-03 < Transition dipole moment: 1 -> 34 -3.534169e-04 -4.787947e-05 -7.948529e-05 3.653955e-04 -8.982963e-04 -1.216975e-04 -2.020315e-04 9.287428e-04 < Transition dipole moment: 1 -> 35 -1.609378e-03 -7.055170e-04 -5.359744e-05 1.758046e-03 -4.090632e-03 -1.793246e-03 -1.362311e-04 4.468507e-03 < Transition dipole moment: 1 -> 36 -7.796881e-04 -1.975286e-04 -1.700312e-04 8.220959e-04 -1.981770e-03 -5.020678e-04 -4.321762e-04 2.089560e-03 < Transition dipole moment: 1 -> 37 1.641039e-03 5.767108e-04 7.094361e-05 1.740873e-03 4.171106e-03 1.465853e-03 1.803207e-04 4.424858e-03 < Transition dipole moment: 1 -> 38 1.826452e-02 3.223501e-03 9.856166e-04 1.857297e-02 4.642380e-02 8.193325e-03 2.505188e-03 4.720779e-02 < Transition dipole moment: 1 -> 39 1.197668e-02 2.182300e-03 -6.703733e-04 1.219233e-02 3.044170e-02 5.546854e-03 -1.703919e-03 3.098981e-02 < Transition dipole moment: 1 -> 40 7.315074e-04 -3.356868e-04 7.451994e-05 8.082957e-04 1.859307e-03 -8.532310e-04 1.894108e-04 2.054483e-03 < Transition dipole moment: 1 -> 41 -3.885222e-04 8.998628e-05 -6.610919e-06 3.988618e-04 -9.875252e-04 2.287224e-04 -1.680328e-05 1.013806e-03 < Transition dipole moment: 1 -> 42 2.217444e-04 7.053856e-05 7.182751e-05 2.435271e-04 5.636182e-04 1.792912e-04 1.825674e-04 6.189844e-04 < Transition dipole moment: 1 -> 43 5.797461e-04 2.083699e-04 2.587937e-05 6.165981e-04 1.473568e-03 5.296235e-04 6.577880e-05 1.567236e-03 < Transition dipole moment: 1 -> 44 -2.577443e-04 -6.297597e-05 -6.386671e-05 2.729049e-04 -6.551209e-04 -1.600690e-04 -1.623330e-04 6.936551e-04 < Transition dipole moment: 1 -> 45 -1.272036e-02 -2.489305e-03 -4.379662e-04 1.296904e-02 -3.233193e-02 -6.327183e-03 -1.113199e-03 3.296402e-02 < Transition dipole moment: 1 -> 46 2.489308e-03 -3.854844e-05 -9.651948e-04 2.670158e-03 6.327192e-03 -9.798039e-05 -2.453281e-03 6.786866e-03 < Transition dipole moment: 1 -> 47 4.549270e-04 1.006618e-04 2.130276e-04 5.123203e-04 1.156309e-03 2.558568e-04 5.414623e-04 1.302189e-03 < Transition dipole moment: 1 -> 48 1.260628e-04 -2.475691e-04 2.339593e-05 2.788004e-04 3.204198e-04 -6.292580e-04 5.946655e-05 7.086400e-04 < Transition dipole moment: 1 -> 49 1.801138e-04 4.924309e-05 -1.583312e-05 1.873941e-04 4.578037e-04 1.251635e-04 -4.024379e-05 4.763084e-04 < Transition dipole moment: 2 -> 3 9.023625e-05 1.726127e-04 2.839423e-05 1.968348e-04 2.293577e-04 4.387378e-04 7.217094e-05 5.003044e-04 < Transition dipole moment: 2 -> 4 1.115574e-02 1.306876e-03 1.021260e-04 1.123249e-02 2.835506e-02 3.321748e-03 2.595785e-04 2.855015e-02 < Transition dipole moment: 2 -> 5 -1.687568e-03 -8.633140e-05 -1.786742e-04 1.699195e-03 -4.289370e-03 -2.194326e-04 -4.541446e-04 4.318923e-03 < Transition dipole moment: 2 -> 6 1.054967e-02 3.138006e-03 -1.172843e-05 1.100649e-02 2.681459e-02 7.976018e-03 -2.981070e-05 2.797570e-02 < Transition dipole moment: 2 -> 7 -3.343914e-03 -1.246178e-03 -6.606095e-04 3.629205e-03 -8.499384e-03 -3.167469e-03 -1.679102e-03 9.224520e-03 < Transition dipole moment: 2 -> 8 9.015944e-03 2.108118e-03 4.476973e-05 9.259234e-03 2.291625e-02 5.358302e-03 1.137933e-04 2.353463e-02 < Transition dipole moment: 2 -> 9 4.961787e-02 6.186443e-03 2.419702e-04 5.000264e-02 1.261161e-01 1.572437e-02 6.150271e-04 1.270941e-01 < Transition dipole moment: 2 -> 10 5.899830e-03 -4.225310e-04 1.653888e-05 5.914964e-03 1.499587e-02 -1.073967e-03 4.203764e-05 1.503434e-02 < Transition dipole moment: 2 -> 11 -2.538917e-02 -1.699222e-03 -5.357220e-04 2.545161e-02 -6.453285e-02 -4.318992e-03 -1.361670e-03 6.469155e-02 < Transition dipole moment: 2 -> 12 1.324592e-03 2.679822e-04 -5.338243e-05 1.352482e-03 3.366777e-03 6.811429e-04 -1.356846e-04 3.437667e-03 < Transition dipole moment: 2 -> 13 -8.319743e-03 2.454875e-03 -1.741629e-03 8.847474e-03 -2.114668e-02 6.239672e-03 -4.426779e-03 2.248804e-02 < Transition dipole moment: 2 -> 14 -8.206681e-04 -2.094446e-03 5.842078e-04 2.324113e-03 -2.085931e-03 -5.323553e-03 1.484908e-03 5.907307e-03 < Transition dipole moment: 2 -> 15 -5.721809e-04 -3.822279e-04 2.179978e-04 7.218118e-04 -1.454339e-03 -9.715266e-04 5.540952e-04 1.834663e-03 < Transition dipole moment: 2 -> 16 -2.435372e-02 -1.352363e-03 -3.597063e-04 2.439389e-02 -6.190098e-02 -3.437364e-03 -9.142824e-04 6.200309e-02 < Transition dipole moment: 2 -> 17 -1.032641e-02 -3.878765e-03 3.693849e-04 1.103703e-02 -2.624713e-02 -9.858840e-03 9.388829e-04 2.805335e-02 < Transition dipole moment: 2 -> 18 7.228815e-04 8.296024e-05 1.068660e-04 7.354321e-04 1.837382e-03 2.108639e-04 2.716264e-04 1.869282e-03 < Transition dipole moment: 2 -> 19 -1.107968e-02 -7.380809e-03 -9.960700e-05 1.331336e-02 -2.816174e-02 -1.876015e-02 -2.531758e-04 3.383919e-02 < Transition dipole moment: 2 -> 20 2.155238e-02 -7.146066e-04 1.197257e-03 2.159744e-02 5.478070e-02 -1.816349e-03 3.043125e-03 5.489522e-02 < Transition dipole moment: 2 -> 21 1.787456e-04 -1.540496e-04 -7.153752e-06 2.360772e-04 4.543262e-04 -3.915550e-04 -1.818303e-05 6.000485e-04 < Transition dipole moment: 2 -> 22 -3.547571e-03 -4.408638e-04 3.766361e-05 3.575058e-03 -9.017028e-03 -1.120564e-03 9.573137e-05 9.086893e-03 < Transition dipole moment: 2 -> 23 1.085545e-03 8.543465e-05 6.030953e-06 1.088918e-03 2.759180e-03 2.171533e-04 1.532916e-05 2.767755e-03 < Transition dipole moment: 2 -> 24 -6.882491e-03 1.847227e-03 -1.050669e-03 7.203113e-03 -1.749355e-02 4.695184e-03 -2.670536e-03 1.830849e-02 < Transition dipole moment: 2 -> 25 -2.731614e-03 2.479416e-03 3.462432e-05 3.689230e-03 -6.943072e-03 6.302049e-03 8.800627e-05 9.377090e-03 < Transition dipole moment: 2 -> 26 2.407793e-03 5.213091e-04 2.669514e-05 2.463726e-03 6.120001e-03 1.325036e-03 6.785229e-05 6.262167e-03 < Transition dipole moment: 2 -> 27 -2.471453e-03 5.565077e-05 -1.025185e-04 2.474204e-03 -6.281808e-03 1.414502e-04 -2.605761e-04 6.288801e-03 < Transition dipole moment: 2 -> 28 1.500742e-02 5.902436e-04 9.660679e-05 1.501933e-02 3.814507e-02 1.500250e-03 2.455500e-04 3.817535e-02 < Transition dipole moment: 2 -> 29 -7.511451e-03 -5.065354e-04 -5.991511e-05 7.528749e-03 -1.909221e-02 -1.287485e-03 -1.522891e-04 1.913618e-02 < Transition dipole moment: 2 -> 30 -9.997452e-03 1.641624e-03 -8.329679e-05 1.013168e-02 -2.541099e-02 4.172593e-03 -2.117194e-04 2.575216e-02 < Transition dipole moment: 2 -> 31 1.821125e-03 -1.124839e-04 -1.832084e-05 1.824687e-03 4.628839e-03 -2.859056e-04 -4.656693e-05 4.637894e-03 < Transition dipole moment: 2 -> 32 8.767829e-03 3.671928e-03 3.305611e-05 9.505733e-03 2.228560e-02 9.333111e-03 8.402026e-05 2.416117e-02 < Transition dipole moment: 2 -> 33 -1.524064e-03 -7.108667e-04 -1.207226e-05 1.681740e-03 -3.873785e-03 -1.806843e-03 -3.068464e-05 4.274557e-03 < Transition dipole moment: 2 -> 34 -8.595571e-04 -9.596352e-04 -4.741598e-05 1.289181e-03 -2.184777e-03 -2.439150e-03 -1.205194e-04 3.276771e-03 < Transition dipole moment: 2 -> 35 6.328585e-04 -1.409986e-03 -4.529521e-04 1.610508e-03 1.608566e-03 -3.583827e-03 -1.151290e-03 4.093503e-03 < Transition dipole moment: 2 -> 36 -6.018835e-03 -2.354788e-03 -4.379103e-05 6.463229e-03 -1.529836e-02 -5.985275e-03 -1.113057e-04 1.642789e-02 < Transition dipole moment: 2 -> 37 1.176462e-03 3.977731e-04 3.549279e-04 1.291612e-03 2.990270e-03 1.011039e-03 9.021369e-04 3.282950e-03 < Transition dipole moment: 2 -> 38 1.087848e-03 2.190026e-04 3.082665e-05 1.110101e-03 2.765034e-03 5.566493e-04 7.835354e-05 2.821597e-03 < Transition dipole moment: 2 -> 39 -1.850636e-03 -3.288049e-04 6.825890e-05 1.880858e-03 -4.703849e-03 -8.357389e-04 1.734969e-04 4.780665e-03 < Transition dipole moment: 2 -> 40 7.143366e-03 -6.900586e-04 1.714643e-04 7.178667e-03 1.815663e-02 -1.753954e-03 4.358188e-04 1.824635e-02 < Transition dipole moment: 2 -> 41 1.179811e-02 -2.295185e-03 -8.492692e-04 1.204926e-02 2.998782e-02 -5.833779e-03 -2.158627e-03 3.062617e-02 < Transition dipole moment: 2 -> 42 2.638419e-03 1.095903e-03 2.124210e-05 2.857046e-03 6.706194e-03 2.785508e-03 5.399204e-05 7.261887e-03 < Transition dipole moment: 2 -> 43 5.768172e-04 1.614342e-04 1.454338e-04 6.163847e-04 1.466123e-03 4.103249e-04 3.696558e-04 1.566694e-03 < Transition dipole moment: 2 -> 44 -2.060773e-03 -7.854332e-04 -1.558151e-05 2.205433e-03 -5.237965e-03 -1.996373e-03 -3.960425e-05 5.605653e-03 < Transition dipole moment: 2 -> 45 -6.399622e-04 -5.902041e-06 -8.411432e-05 6.454933e-04 -1.626622e-03 -1.500149e-05 -2.137973e-04 1.640681e-03 < Transition dipole moment: 2 -> 46 -2.455446e-03 -6.316972e-05 4.451962e-05 2.456662e-03 -6.241123e-03 -1.605614e-04 1.131576e-04 6.244213e-03 < Transition dipole moment: 2 -> 47 -6.081269e-03 1.168371e-03 -6.258262e-05 6.192805e-03 -1.545705e-02 2.969702e-03 -1.590692e-04 1.574054e-02 < Transition dipole moment: 2 -> 48 5.255494e-03 -1.741764e-03 2.150627e-04 5.540777e-03 1.335814e-02 -4.427122e-03 5.466350e-04 1.408325e-02 < Transition dipole moment: 2 -> 49 3.362203e-04 -3.257103e-05 2.980031e-05 3.391062e-04 8.545869e-04 -8.278733e-05 7.574484e-05 8.619221e-04 < Transition dipole moment: 3 -> 4 2.342655e-03 2.314115e-04 3.784864e-04 2.384289e-03 5.954435e-03 5.881896e-04 9.620167e-04 6.060259e-03 < Transition dipole moment: 3 -> 5 -4.961030e-04 -1.399819e-04 -5.797690e-05 5.187239e-04 -1.260968e-03 -3.557985e-04 -1.473626e-04 1.318465e-03 < Transition dipole moment: 3 -> 6 -2.503319e-03 -7.715144e-04 -8.003586e-05 2.620733e-03 -6.362802e-03 -1.960994e-03 -2.034309e-04 6.661241e-03 < Transition dipole moment: 3 -> 7 -8.852745e-03 -7.866785e-03 -3.956441e-03 1.248643e-02 -2.250144e-02 -1.999538e-02 -1.005627e-02 3.173733e-02 < Transition dipole moment: 3 -> 8 3.352076e-02 9.409178e-03 -1.155058e-03 3.483544e-02 8.520128e-02 2.391575e-02 -2.935864e-03 8.854287e-02 < Transition dipole moment: 3 -> 9 -2.615495e-03 -9.460789e-04 -2.230979e-04 2.790278e-03 -6.647927e-03 -2.404693e-03 -5.670583e-04 7.092182e-03 < Transition dipole moment: 3 -> 10 3.866464e-02 -1.901968e-03 4.833663e-04 3.871441e-02 9.827573e-02 -4.834321e-03 1.228595e-03 9.840223e-02 < Transition dipole moment: 3 -> 11 8.593102e-03 -9.994789e-04 5.440330e-05 8.651203e-03 2.184149e-02 -2.540423e-03 1.382794e-04 2.198917e-02 < Transition dipole moment: 3 -> 12 4.942640e-02 5.658141e-03 2.317229e-04 4.974974e-02 1.256294e-01 1.438156e-02 5.889811e-04 1.264513e-01 < Transition dipole moment: 3 -> 13 1.413478e-02 2.041257e-03 1.192842e-03 1.433115e-02 3.592705e-02 5.188358e-03 3.031904e-03 3.642615e-02 < Transition dipole moment: 3 -> 14 1.955757e-02 3.236181e-03 1.137075e-03 1.985609e-02 4.971039e-02 8.225552e-03 2.890156e-03 5.046915e-02 < Transition dipole moment: 3 -> 15 1.098784e-02 2.324883e-03 -1.020239e-03 1.127735e-02 2.792831e-02 5.909263e-03 -2.593189e-03 2.866417e-02 < Transition dipole moment: 3 -> 16 1.082057e-03 1.086054e-03 -1.151491e-04 1.537407e-03 2.750316e-03 2.760474e-03 -2.926799e-04 3.907699e-03 < Transition dipole moment: 3 -> 17 3.427646e-04 5.766979e-04 -1.632585e-04 6.904501e-04 8.712209e-04 1.465820e-03 -4.149618e-04 1.754950e-03 < Transition dipole moment: 3 -> 18 2.884817e-02 4.073103e-03 1.166339e-04 2.913453e-02 7.332475e-02 1.035280e-02 2.964538e-04 7.405259e-02 < Transition dipole moment: 3 -> 19 5.646989e-03 1.625945e-03 -7.499848e-05 5.876888e-03 1.435322e-02 4.132741e-03 -1.906272e-04 1.493756e-02 < Transition dipole moment: 3 -> 20 -1.802559e-03 -9.123071e-05 4.617688e-05 1.805457e-03 -4.581650e-03 -2.318854e-04 1.173700e-04 4.589015e-03 < Transition dipole moment: 3 -> 21 -2.125866e-02 -3.413701e-03 -5.045837e-04 2.153691e-02 -5.403414e-02 -8.676763e-03 -1.282524e-03 5.474138e-02 < Transition dipole moment: 3 -> 22 -1.545319e-03 -3.087887e-05 -1.491597e-04 1.552808e-03 -3.927810e-03 -7.848628e-05 -3.791261e-04 3.946845e-03 < Transition dipole moment: 3 -> 23 -6.842076e-03 -9.635025e-04 -5.875540e-05 6.909833e-03 -1.739083e-02 -2.448980e-03 -1.493414e-04 1.756305e-02 < Transition dipole moment: 3 -> 24 -2.918877e-04 -1.330436e-04 -2.998644e-05 3.221773e-04 -7.419046e-04 -3.381632e-04 -7.621795e-05 8.188932e-04 < Transition dipole moment: 3 -> 25 1.371328e-04 1.033863e-05 6.129686e-06 1.376586e-04 3.485570e-04 2.627817e-05 1.558011e-05 3.498932e-04 < Transition dipole moment: 3 -> 26 8.198960e-03 6.887385e-04 2.648257e-04 8.232098e-03 2.083968e-02 1.750599e-03 6.731200e-04 2.092391e-02 < Transition dipole moment: 3 -> 27 -6.622286e-03 2.690234e-03 -6.783291e-04 7.179983e-03 -1.683217e-02 6.837895e-03 -1.724141e-03 1.824970e-02 < Transition dipole moment: 3 -> 28 -7.087415e-03 -7.233186e-04 -1.708572e-04 7.126277e-03 -1.801442e-02 -1.838493e-03 -4.342757e-04 1.811319e-02 < Transition dipole moment: 3 -> 29 -5.917527e-03 -1.951915e-03 -9.440012e-05 6.231854e-03 -1.504086e-02 -4.961275e-03 -2.399412e-04 1.583980e-02 < Transition dipole moment: 3 -> 30 1.164096e-03 -4.722566e-04 7.909761e-05 1.258731e-03 2.958838e-03 -1.200357e-03 2.010461e-04 3.199375e-03 < Transition dipole moment: 3 -> 31 4.749245e-03 -4.251462e-04 -6.077299e-04 4.806809e-03 1.207138e-02 -1.080614e-03 -1.544696e-03 1.221769e-02 < Transition dipole moment: 3 -> 32 -5.278604e-04 -4.603533e-04 -3.128778e-05 7.010996e-04 -1.341687e-03 -1.170102e-03 -7.952562e-05 1.782018e-03 < Transition dipole moment: 3 -> 33 8.566918e-03 1.796431e-03 -3.090372e-05 8.753296e-03 2.177494e-02 4.566073e-03 -7.854944e-05 2.224866e-02 < Transition dipole moment: 3 -> 34 1.068805e-03 1.617140e-04 1.151215e-04 1.087083e-03 2.716633e-03 4.110361e-04 2.926097e-04 2.763090e-03 < Transition dipole moment: 3 -> 35 1.133627e-03 1.840495e-04 2.114789e-04 1.167779e-03 2.881393e-03 4.678072e-04 5.375260e-04 2.968198e-03 < Transition dipole moment: 3 -> 36 1.651624e-03 5.013076e-04 3.561376e-05 1.726395e-03 4.198010e-03 1.274197e-03 9.052116e-05 4.388059e-03 < Transition dipole moment: 3 -> 37 -1.552969e-03 -2.362231e-04 -1.902181e-04 1.582307e-03 -3.947253e-03 -6.004193e-04 -4.834862e-04 4.021824e-03 < Transition dipole moment: 3 -> 38 -1.598770e-02 -2.582335e-03 -7.756953e-04 1.621348e-02 -4.063670e-02 -6.563642e-03 -1.971621e-03 4.121055e-02 < Transition dipole moment: 3 -> 39 1.297076e-02 2.615660e-03 -7.082526e-04 1.325081e-02 3.296839e-02 6.648345e-03 -1.800199e-03 3.368020e-02 < Transition dipole moment: 3 -> 40 2.644660e-04 -1.885533e-04 3.636137e-05 3.268283e-04 6.722057e-04 -4.792547e-04 9.242140e-05 8.307149e-04 < Transition dipole moment: 3 -> 41 1.355275e-03 -1.553356e-04 -2.562693e-05 1.364389e-03 3.444767e-03 -3.948238e-04 -6.513718e-05 3.467932e-03 < Transition dipole moment: 3 -> 42 -7.054998e-04 -2.240190e-04 -1.003371e-05 7.402804e-04 -1.793202e-03 -5.693997e-04 -2.550315e-05 1.881606e-03 < Transition dipole moment: 3 -> 43 -6.417647e-04 -1.038328e-04 -7.936839e-05 6.549371e-04 -1.631204e-03 -2.639167e-04 -2.017344e-04 1.664684e-03 < Transition dipole moment: 3 -> 44 6.481014e-04 2.165306e-04 3.812188e-05 6.843787e-04 1.647310e-03 5.503661e-04 9.689618e-05 1.739518e-03 < Transition dipole moment: 3 -> 45 7.326160e-03 1.570576e-03 8.844427e-04 7.544638e-03 1.862124e-02 3.992006e-03 2.248029e-03 1.917656e-02 < Transition dipole moment: 3 -> 46 9.837498e-03 1.708751e-03 -2.578494e-04 9.988127e-03 2.500443e-02 4.343212e-03 -6.553880e-04 2.538729e-02 < Transition dipole moment: 3 -> 47 -2.693007e-03 -2.843873e-04 2.672701e-05 2.708113e-03 -6.844943e-03 -7.228405e-04 6.793330e-05 6.883339e-03 < Transition dipole moment: 3 -> 48 1.370360e-04 -1.617716e-04 4.015382e-05 2.157805e-04 3.483107e-04 -4.111825e-04 1.020608e-04 5.484595e-04 < Transition dipole moment: 3 -> 49 -1.967436e-04 -2.257899e-05 -2.693618e-05 1.998585e-04 -5.000725e-04 -5.739009e-05 -6.846496e-05 5.079897e-04 < Transition dipole moment: 4 -> 5 -3.154488e-04 2.430730e-04 -5.979739e-05 4.027011e-04 -8.017910e-04 6.178301e-04 -1.519898e-04 1.023564e-03 < Transition dipole moment: 4 -> 6 2.372185e-03 -9.582233e-04 -6.798414e-04 2.647194e-03 6.029493e-03 -2.435561e-03 -1.727985e-03 6.728498e-03 < Transition dipole moment: 4 -> 7 8.778690e-03 2.578762e-03 3.404615e-04 9.155945e-03 2.231321e-02 6.554561e-03 8.653669e-04 2.327209e-02 < Transition dipole moment: 4 -> 8 -2.147996e-03 7.293557e-04 -6.110651e-04 2.349308e-03 -5.459663e-03 1.853838e-03 -1.553173e-03 5.971346e-03 < Transition dipole moment: 4 -> 9 -2.858415e-02 3.874406e-04 5.315055e-04 2.859172e-02 -7.265368e-02 9.847760e-04 1.350952e-03 7.267291e-02 < Transition dipole moment: 4 -> 10 8.342485e-03 1.388044e-03 6.414083e-05 8.457413e-03 2.120449e-02 3.528057e-03 1.630298e-04 2.149660e-02 < Transition dipole moment: 4 -> 11 -6.689880e-02 -1.082868e-02 -6.006947e-04 6.777219e-02 -1.700398e-01 -2.752377e-02 -1.526814e-03 1.722598e-01 < Transition dipole moment: 4 -> 12 9.329185e-03 2.449212e-04 2.237779e-04 9.335082e-03 2.371243e-02 6.225278e-04 5.687868e-04 2.372742e-02 < Transition dipole moment: 4 -> 13 3.222421e-02 1.004928e-02 1.283167e-04 3.375506e-02 8.190578e-02 2.554273e-02 3.261485e-04 8.579682e-02 < Transition dipole moment: 4 -> 14 -1.203412e-02 -3.544625e-03 1.845547e-04 1.254665e-02 -3.058768e-02 -9.009541e-03 4.690912e-04 3.189040e-02 < Transition dipole moment: 4 -> 15 -4.575249e-03 -1.026822e-03 1.025668e-04 4.690180e-03 -1.162912e-02 -2.609922e-03 2.606990e-04 1.192125e-02 < Transition dipole moment: 4 -> 16 -1.096483e-03 -2.540931e-05 -2.069987e-04 1.116141e-03 -2.786983e-03 -6.458404e-05 -5.261384e-04 2.836947e-03 < Transition dipole moment: 4 -> 17 5.424987e-03 -4.144518e-03 6.047933e-05 6.827238e-03 1.378895e-02 -1.053432e-02 1.537232e-04 1.735311e-02 < Transition dipole moment: 4 -> 18 1.775524e-03 -5.629535e-04 5.869118e-05 1.863557e-03 4.512932e-03 -1.430885e-03 1.491781e-04 4.736691e-03 < Transition dipole moment: 4 -> 19 -2.225201e-02 3.510592e-03 1.893242e-03 2.260665e-02 -5.655897e-02 8.923036e-03 4.812143e-03 5.746038e-02 < Transition dipole moment: 4 -> 20 2.210390e-02 2.798530e-04 1.526841e-04 2.210620e-02 5.618252e-02 7.113156e-04 3.880843e-04 5.618836e-02 < Transition dipole moment: 4 -> 21 7.588158e-04 2.997279e-04 -2.869017e-05 8.163708e-04 1.928718e-03 7.618324e-04 -7.292317e-05 2.075008e-03 < Transition dipole moment: 4 -> 22 -1.015094e-02 1.282497e-03 -1.367799e-03 1.032265e-02 -2.580111e-02 3.259782e-03 -3.476600e-03 2.623757e-02 < Transition dipole moment: 4 -> 23 5.676932e-04 9.400134e-05 -1.055286e-05 5.755200e-04 1.442933e-03 2.389276e-04 -2.682269e-05 1.462826e-03 < Transition dipole moment: 4 -> 24 -5.859098e-03 -3.338132e-04 -1.124505e-04 5.869677e-03 -1.489234e-02 -8.484687e-04 -2.858207e-04 1.491923e-02 < Transition dipole moment: 4 -> 25 -3.901583e-03 -5.567218e-04 -3.881372e-05 3.941293e-03 -9.916836e-03 -1.415046e-03 -9.865466e-05 1.001777e-02 < Transition dipole moment: 4 -> 26 -2.580788e-03 -4.748034e-04 -1.309733e-04 2.627367e-03 -6.559709e-03 -1.206830e-03 -3.329011e-04 6.678102e-03 < Transition dipole moment: 4 -> 27 3.090910e-03 6.136745e-04 -2.739728e-05 3.151360e-03 7.856311e-03 1.559805e-03 -6.963696e-05 8.009961e-03 < Transition dipole moment: 4 -> 28 -2.123975e-03 -1.694670e-03 -1.974054e-04 2.724361e-03 -5.398607e-03 -4.307422e-03 -5.017545e-04 6.924637e-03 < Transition dipole moment: 4 -> 29 2.353986e-03 5.228179e-04 1.829832e-04 2.418279e-03 5.983237e-03 1.328871e-03 4.650971e-04 6.146653e-03 < Transition dipole moment: 4 -> 30 1.405650e-02 1.107046e-03 -1.182523e-05 1.410003e-02 3.572806e-02 2.813830e-03 -3.005675e-05 3.583871e-02 < Transition dipole moment: 4 -> 31 4.479692e-04 -1.205012e-04 3.228341e-05 4.650152e-04 1.138624e-03 -3.062835e-04 8.205627e-05 1.181951e-03 < Transition dipole moment: 4 -> 32 -5.615753e-03 -2.784921e-04 -5.578427e-04 5.650259e-03 -1.427382e-02 -7.078563e-04 -1.417895e-03 1.436153e-02 < Transition dipole moment: 4 -> 33 1.022859e-03 2.289956e-05 1.718076e-04 1.037441e-03 2.599850e-03 5.820490e-05 4.366914e-04 2.636912e-03 < Transition dipole moment: 4 -> 34 3.233822e-03 -1.523182e-03 7.057766e-04 3.643599e-03 8.219558e-03 -3.871544e-03 1.793905e-03 9.261106e-03 < Transition dipole moment: 4 -> 35 1.238592e-02 3.886880e-03 -3.147100e-05 1.298152e-02 3.148188e-02 9.879466e-03 -7.999132e-05 3.299574e-02 < Transition dipole moment: 4 -> 36 9.887025e-04 1.869911e-04 4.848849e-04 1.116965e-03 2.513032e-03 4.752842e-04 1.232455e-03 2.839043e-03 < Transition dipole moment: 4 -> 37 -1.019228e-02 -2.948546e-03 -1.098566e-05 1.061021e-02 -2.590620e-02 -7.494457e-03 -2.792277e-05 2.696848e-02 < Transition dipole moment: 4 -> 38 -1.284936e-03 -2.069967e-04 -4.960460e-05 1.302447e-03 -3.265983e-03 -5.261332e-04 -1.260824e-04 3.310492e-03 < Transition dipole moment: 4 -> 39 -1.544689e-03 -4.628026e-04 7.474172e-05 1.614261e-03 -3.926210e-03 -1.176327e-03 1.899745e-04 4.103043e-03 < Transition dipole moment: 4 -> 40 1.150812e-02 -2.012866e-03 8.941169e-04 1.171700e-02 2.925074e-02 -5.116196e-03 2.272619e-03 2.978164e-02 < Transition dipole moment: 4 -> 41 -6.522089e-03 6.277916e-04 8.071705e-05 6.552731e-03 -1.657750e-02 1.595687e-03 2.051623e-04 1.665538e-02 < Transition dipole moment: 4 -> 42 -7.828083e-05 -1.025599e-04 -2.265532e-04 2.607159e-04 -1.989701e-04 -2.606813e-04 -5.758409e-04 6.626739e-04 < Transition dipole moment: 4 -> 43 -3.862891e-03 -1.127262e-03 -3.633482e-05 4.024173e-03 -9.818492e-03 -2.865214e-03 -9.235393e-05 1.022843e-02 < Transition dipole moment: 4 -> 44 -3.080952e-04 1.784214e-04 2.291782e-04 4.234141e-04 -7.831002e-04 4.535021e-04 5.825130e-04 1.076212e-03 < Transition dipole moment: 4 -> 45 1.054354e-03 2.276352e-04 1.818822e-05 1.078801e-03 2.679902e-03 5.785910e-04 4.622984e-05 2.742039e-03 < Transition dipole moment: 4 -> 46 9.099915e-04 -1.567612e-04 3.245581e-05 9.239654e-04 2.312968e-03 -3.984473e-04 8.249445e-05 2.348486e-03 < Transition dipole moment: 4 -> 47 5.711073e-03 -3.305382e-04 -1.777031e-04 5.723390e-03 1.451610e-02 -8.401444e-04 -4.516763e-04 1.454741e-02 < Transition dipole moment: 4 -> 48 6.661551e-03 -7.907098e-04 9.710852e-06 6.708321e-03 1.693198e-02 -2.009784e-03 2.468253e-05 1.705086e-02 < Transition dipole moment: 4 -> 49 -1.827681e-03 -5.520652e-04 -2.522582e-06 1.909240e-03 -4.645502e-03 -1.403210e-03 -6.411764e-06 4.852806e-03 < Transition dipole moment: 5 -> 6 3.073166e-03 -1.626966e-04 2.728698e-05 3.077591e-03 7.811211e-03 -4.135335e-04 6.935660e-05 7.822457e-03 < Transition dipole moment: 5 -> 7 -3.827678e-04 -5.615218e-04 7.490857e-05 6.836879e-04 -9.728988e-04 -1.427246e-03 1.903986e-04 1.737762e-03 < Transition dipole moment: 5 -> 8 5.118433e-05 -9.866940e-04 3.090409e-04 1.035225e-03 1.300976e-04 -2.507927e-03 7.855039e-04 2.631281e-03 < Transition dipole moment: 5 -> 9 8.293691e-04 2.086945e-03 1.902002e-04 2.253745e-03 2.108047e-03 5.304485e-03 4.834408e-04 5.728450e-03 < Transition dipole moment: 5 -> 10 -3.797998e-04 1.725707e-05 -2.412399e-04 4.502692e-04 -9.653550e-04 4.386309e-05 -6.131708e-04 1.144470e-03 < Transition dipole moment: 5 -> 11 1.058324e-02 -2.390849e-04 7.213676e-04 1.061049e-02 2.689991e-02 -6.076934e-04 1.833534e-03 2.696917e-02 < Transition dipole moment: 5 -> 12 -5.614789e-03 -8.259471e-04 -2.515183e-04 5.680784e-03 -1.427137e-02 -2.099349e-03 -6.392958e-04 1.443912e-02 < Transition dipole moment: 5 -> 13 5.874024e-03 -5.564236e-04 1.382646e-03 6.060155e-03 1.493028e-02 -1.414288e-03 3.514337e-03 1.540338e-02 < Transition dipole moment: 5 -> 14 7.386835e-04 9.866202e-04 -3.639180e-04 1.285111e-03 1.877547e-03 2.507739e-03 -9.249874e-04 3.266426e-03 < Transition dipole moment: 5 -> 15 -2.244469e-04 1.075854e-04 5.323122e-06 2.489565e-04 -5.704873e-04 2.734548e-04 1.353003e-05 6.327846e-04 < Transition dipole moment: 5 -> 16 1.653735e-03 -1.504703e-03 3.430869e-04 2.262007e-03 4.203375e-03 -3.824574e-03 8.720400e-04 5.749450e-03 < Transition dipole moment: 5 -> 17 -6.317324e-03 4.389685e-04 -4.460691e-04 6.348248e-03 -1.605704e-02 1.115747e-03 -1.133795e-03 1.613564e-02 < Transition dipole moment: 5 -> 18 -8.931359e-04 -2.484535e-04 -2.398111e-04 9.575647e-04 -2.270125e-03 -6.315060e-04 -6.095391e-04 2.433887e-03 < Transition dipole moment: 5 -> 19 -1.715628e-02 1.150595e-03 1.738152e-04 1.719569e-02 -4.360691e-02 2.924522e-03 4.417943e-04 4.370710e-02 < Transition dipole moment: 5 -> 20 -8.787510e-03 5.894123e-05 -1.077972e-03 8.853577e-03 -2.233563e-02 1.498137e-04 -2.739933e-03 2.250355e-02 < Transition dipole moment: 5 -> 21 5.944763e-05 6.845698e-05 3.868892e-07 9.066713e-05 1.511008e-04 1.740003e-04 9.833745e-07 2.304529e-04 < Transition dipole moment: 5 -> 22 3.421425e-04 -3.322361e-04 1.420063e-05 4.771205e-04 8.696396e-04 -8.444600e-04 3.609441e-05 1.212719e-03 < Transition dipole moment: 5 -> 23 2.518777e-04 7.075875e-05 -5.807002e-05 2.679950e-04 6.402095e-04 1.798508e-04 -1.475993e-04 6.811755e-04 < Transition dipole moment: 5 -> 24 2.771589e-03 -5.094474e-04 1.590678e-04 2.822507e-03 7.044678e-03 -1.294887e-03 4.043102e-04 7.174098e-03 < Transition dipole moment: 5 -> 25 -1.093566e-02 -8.864157e-04 -1.165224e-04 1.097214e-02 -2.779568e-02 -2.253044e-03 -2.961704e-04 2.788842e-02 < Transition dipole moment: 5 -> 26 -9.026406e-04 -1.122543e-04 1.213984e-05 9.096750e-04 -2.294284e-03 -2.853221e-04 3.085640e-05 2.312164e-03 < Transition dipole moment: 5 -> 27 -1.161418e-05 3.925200e-05 2.902840e-05 5.018224e-05 -2.952031e-05 9.976866e-05 7.378286e-05 1.275506e-04 < Transition dipole moment: 5 -> 28 -4.459392e-03 -1.695924e-03 -1.172653e-04 4.772429e-03 -1.133464e-02 -4.310610e-03 -2.980588e-04 1.213031e-02 < Transition dipole moment: 5 -> 29 8.061101e-04 7.970037e-04 -1.060543e-05 1.133641e-03 2.048928e-03 2.025782e-03 -2.695631e-05 2.881427e-03 < Transition dipole moment: 5 -> 30 -2.504790e-03 -6.278249e-04 2.156764e-04 2.591265e-03 -6.366542e-03 -1.595772e-03 5.481948e-04 6.586339e-03 < Transition dipole moment: 5 -> 31 -7.595223e-04 -5.337091e-05 -7.894013e-05 7.654764e-04 -1.930514e-03 -1.356554e-04 -2.006458e-04 1.945647e-03 < Transition dipole moment: 5 -> 32 -4.951491e-03 -9.230873e-04 -8.064691e-05 5.037446e-03 -1.258544e-02 -2.346254e-03 -2.049840e-04 1.280391e-02 < Transition dipole moment: 5 -> 33 6.957920e-04 1.622204e-04 8.306483e-07 7.144527e-04 1.768527e-03 4.123233e-04 2.111298e-06 1.815958e-03 < Transition dipole moment: 5 -> 34 7.715577e-04 8.877687e-05 1.013593e-05 7.767144e-04 1.961104e-03 2.256483e-04 2.576298e-05 1.974212e-03 < Transition dipole moment: 5 -> 35 -5.852161e-03 -1.081218e-03 -2.703545e-04 5.957341e-03 -1.487471e-02 -2.748184e-03 -6.871728e-04 1.514205e-02 < Transition dipole moment: 5 -> 36 4.519196e-04 4.478546e-04 3.787901e-05 6.373695e-04 1.148665e-03 1.138333e-03 9.627887e-05 1.620032e-03 < Transition dipole moment: 5 -> 37 1.460665e-03 6.959481e-04 8.953564e-05 1.620464e-03 3.712640e-03 1.768924e-03 2.275769e-04 4.118808e-03 < Transition dipole moment: 5 -> 38 -6.501062e-04 -1.112609e-04 -5.893188e-06 6.595845e-04 -1.652405e-03 -2.827970e-04 -1.497899e-05 1.676497e-03 < Transition dipole moment: 5 -> 39 -6.117335e-05 -1.720610e-05 -2.250638e-06 6.358691e-05 -1.554872e-04 -4.373356e-05 -5.720554e-06 1.616218e-04 < Transition dipole moment: 5 -> 40 -6.143154e-04 2.131719e-05 -1.155015e-05 6.147936e-04 -1.561434e-03 5.418290e-05 -2.935756e-05 1.562650e-03 < Transition dipole moment: 5 -> 41 -1.682878e-03 3.297964e-04 1.533926e-04 1.721735e-03 -4.277449e-03 8.382591e-04 3.898851e-04 4.376215e-03 < Transition dipole moment: 5 -> 42 1.965049e-04 -1.952408e-04 -2.697419e-05 2.783177e-04 4.994658e-04 -4.962526e-04 -6.856156e-05 7.074132e-04 < Transition dipole moment: 5 -> 43 2.478856e-04 1.473466e-04 -4.022973e-05 2.911644e-04 6.300626e-04 3.745177e-04 -1.022538e-04 7.400663e-04 < Transition dipole moment: 5 -> 44 -4.256173e-04 1.021462e-04 -3.063131e-06 4.377137e-04 -1.081811e-03 2.596297e-04 -7.785703e-06 1.112558e-03 < Transition dipole moment: 5 -> 45 -2.191580e-05 -3.897981e-06 -3.392204e-06 2.251674e-05 -5.570441e-05 -9.907681e-06 -8.622123e-06 5.723185e-05 < Transition dipole moment: 5 -> 46 3.333677e-05 -4.358170e-06 -6.265744e-06 3.419932e-05 8.473363e-05 -1.107737e-05 -1.592594e-05 8.692602e-05 < Transition dipole moment: 5 -> 47 1.903109e-04 -1.131390e-05 -1.919791e-06 1.906566e-04 4.837222e-04 -2.875708e-05 -4.879623e-06 4.846008e-04 < Transition dipole moment: 5 -> 48 -1.566589e-04 7.323815e-06 -1.502481e-05 1.575480e-04 -3.981872e-04 1.861528e-05 -3.818927e-05 4.004473e-04 < Transition dipole moment: 5 -> 49 9.157641e-04 -6.531056e-04 -2.127378e-04 1.144739e-03 2.327641e-03 -1.660029e-03 -5.407257e-04 2.909638e-03 < Transition dipole moment: 6 -> 7 3.865484e-03 4.537711e-04 2.316945e-04 3.898918e-03 9.825083e-03 1.153371e-03 5.889088e-04 9.910062e-03 < Transition dipole moment: 6 -> 8 -4.949087e-03 7.035666e-04 1.893782e-05 4.998882e-03 -1.257933e-02 1.788288e-03 4.813515e-05 1.270589e-02 < Transition dipole moment: 6 -> 9 -2.824665e-03 -1.067370e-02 -3.082493e-03 1.146335e-02 -7.179583e-03 -2.712985e-02 -7.834918e-03 2.913694e-02 < Transition dipole moment: 6 -> 10 1.930804e-02 6.385958e-03 2.143773e-04 2.033782e-02 4.907615e-02 1.623149e-02 5.448929e-04 5.169358e-02 < Transition dipole moment: 6 -> 11 -7.780962e-02 -1.976261e-02 1.011097e-03 8.028649e-02 -1.977724e-01 -5.023154e-02 2.569952e-03 2.040679e-01 < Transition dipole moment: 6 -> 12 8.188629e-03 1.517136e-03 8.627259e-04 8.372553e-03 2.081342e-02 3.856177e-03 2.192831e-03 2.128091e-02 < Transition dipole moment: 6 -> 13 9.897487e-02 6.622366e-03 3.853733e-04 9.919692e-02 2.515691e-01 1.683238e-02 9.795215e-04 2.521335e-01 < Transition dipole moment: 6 -> 14 -3.957673e-02 -4.424357e-03 -8.666067e-04 3.983269e-02 -1.005940e-01 -1.124560e-02 -2.202695e-03 1.012446e-01 < Transition dipole moment: 6 -> 15 -7.367671e-03 -2.476845e-04 1.906626e-04 7.374299e-03 -1.872676e-02 -6.295513e-04 4.846160e-04 1.874360e-02 < Transition dipole moment: 6 -> 16 1.965152e-02 -2.683528e-03 -9.542761e-04 1.985685e-02 4.994920e-02 -6.820849e-03 -2.425529e-03 5.047108e-02 < Transition dipole moment: 6 -> 17 -1.020575e-02 -2.482171e-03 -1.069770e-03 1.055760e-02 -2.594044e-02 -6.309052e-03 -2.719084e-03 2.683476e-02 < Transition dipole moment: 6 -> 18 -6.019075e-03 6.689365e-04 4.963351e-04 6.076438e-03 -1.529897e-02 1.700267e-03 1.261558e-03 1.544477e-02 < Transition dipole moment: 6 -> 19 5.212713e-02 -1.192924e-02 -5.381587e-03 5.374482e-02 1.324940e-01 -3.032111e-02 -1.367863e-02 1.366057e-01 < Transition dipole moment: 6 -> 20 6.225286e-03 5.286137e-03 -1.104558e-04 8.167597e-03 1.582310e-02 1.343602e-02 -2.807506e-04 2.075996e-02 < Transition dipole moment: 6 -> 21 2.462671e-03 1.685034e-04 -1.315463e-04 2.471931e-03 6.259486e-03 4.282931e-04 -3.343573e-04 6.283024e-03 < Transition dipole moment: 6 -> 22 -4.735654e-04 3.891886e-04 4.151891e-04 7.403471e-04 -1.203683e-03 9.892188e-04 1.055306e-03 1.881775e-03 < Transition dipole moment: 6 -> 23 5.695357e-04 3.169969e-04 -4.865494e-05 6.536247e-04 1.447616e-03 8.057259e-04 -1.236686e-04 1.661349e-03 < Transition dipole moment: 6 -> 24 -4.030135e-03 -1.794208e-03 7.962921e-05 4.412200e-03 -1.024358e-02 -4.560422e-03 2.023973e-04 1.121470e-02 < Transition dipole moment: 6 -> 25 4.981819e-03 1.514289e-04 6.404279e-05 4.984531e-03 1.266252e-02 3.848941e-04 1.627806e-04 1.266942e-02 < Transition dipole moment: 6 -> 26 8.855054e-04 -4.861816e-04 6.437835e-05 1.012244e-03 2.250731e-03 -1.235751e-03 1.636335e-04 2.572867e-03 < Transition dipole moment: 6 -> 27 2.547769e-03 -1.467118e-04 4.552333e-07 2.551990e-03 6.475784e-03 -3.729042e-04 1.157088e-06 6.486512e-03 < Transition dipole moment: 6 -> 28 -1.768174e-02 4.618102e-04 -9.962028e-05 1.768805e-02 -4.494252e-02 1.173805e-03 -2.532096e-04 4.495856e-02 < Transition dipole moment: 6 -> 29 8.704745e-03 -5.491380e-04 -8.482402e-05 8.722461e-03 2.212526e-02 -1.395770e-03 -2.156012e-04 2.217029e-02 < Transition dipole moment: 6 -> 30 9.271736e-04 2.478264e-03 8.155544e-06 2.646036e-03 2.356641e-03 6.299119e-03 2.072933e-05 6.725554e-03 < Transition dipole moment: 6 -> 31 -2.416752e-03 4.214047e-05 -4.227157e-05 2.417489e-03 -6.142773e-03 1.071104e-04 -1.074436e-04 6.144646e-03 < Transition dipole moment: 6 -> 32 -6.983082e-03 7.806264e-04 1.219745e-03 7.131661e-03 -1.774923e-02 1.984155e-03 3.100284e-03 1.812688e-02 < Transition dipole moment: 6 -> 33 1.381633e-03 -2.540808e-04 -2.092208e-04 1.420296e-03 3.511762e-03 -6.458091e-04 -5.317864e-04 3.610033e-03 < Transition dipole moment: 6 -> 34 1.476888e-03 2.028904e-04 -4.321410e-04 1.552131e-03 3.753876e-03 5.156960e-04 -1.098393e-03 3.945123e-03 < Transition dipole moment: 6 -> 35 2.776834e-02 2.598412e-03 2.094479e-04 2.789043e-02 7.058009e-02 6.604505e-03 5.323635e-04 7.089042e-02 < Transition dipole moment: 6 -> 36 5.386709e-03 -1.277534e-03 -8.096059e-04 5.595014e-03 1.369165e-02 -3.247168e-03 -2.057813e-03 1.422111e-02 < Transition dipole moment: 6 -> 37 -2.349639e-02 -2.255409e-03 -1.652436e-04 2.360497e-02 -5.972188e-02 -5.732680e-03 -4.200074e-04 5.999786e-02 < Transition dipole moment: 6 -> 38 1.751195e-03 1.337621e-04 -5.851825e-06 1.756306e-03 4.451095e-03 3.399895e-04 -1.487386e-05 4.464085e-03 < Transition dipole moment: 6 -> 39 -5.492228e-04 -9.829041e-05 2.113943e-05 5.583489e-04 -1.395985e-03 -2.498294e-04 5.373107e-05 1.419182e-03 < Transition dipole moment: 6 -> 40 -1.944952e-03 4.733782e-04 -2.911841e-04 2.022798e-03 -4.943575e-03 1.203208e-03 -7.401164e-04 5.141441e-03 < Transition dipole moment: 6 -> 41 8.763831e-04 -8.853044e-04 -6.753354e-05 1.247546e-03 2.227544e-03 -2.250220e-03 -1.716532e-04 3.170947e-03 < Transition dipole moment: 6 -> 42 -3.576555e-03 8.744624e-04 5.529405e-04 3.723194e-03 -9.090697e-03 2.222662e-03 1.405435e-03 9.463416e-03 < Transition dipole moment: 6 -> 43 -9.582848e-03 -8.579141e-04 -4.812989e-05 9.621294e-03 -2.435717e-02 -2.180600e-03 -1.223340e-04 2.445490e-02 < Transition dipole moment: 6 -> 44 4.342540e-03 -1.810657e-04 -1.678332e-04 4.349553e-03 1.103764e-02 -4.602231e-04 -4.265896e-04 1.105546e-02 < Transition dipole moment: 6 -> 45 -6.086194e-04 -3.958827e-05 -1.161293e-05 6.100161e-04 -1.546957e-03 -1.006234e-04 -2.951713e-05 1.550507e-03 < Transition dipole moment: 6 -> 46 -7.595679e-04 -2.241790e-05 3.086907e-05 7.605254e-04 -1.930629e-03 -5.698064e-05 7.846137e-05 1.933063e-03 < Transition dipole moment: 6 -> 47 -1.696660e-03 1.369001e-04 9.178244e-05 1.704647e-03 -4.312481e-03 3.479655e-04 2.332877e-04 4.332781e-03 < Transition dipole moment: 6 -> 48 -3.113682e-04 4.910386e-04 2.071625e-05 5.818060e-04 -7.914191e-04 1.248096e-03 5.265546e-05 1.478804e-03 < Transition dipole moment: 6 -> 49 -4.403675e-03 -4.770552e-04 -4.128247e-05 4.429632e-03 -1.119303e-02 -1.212554e-03 -1.049296e-04 1.125900e-02 < Transition dipole moment: 7 -> 8 2.378488e-01 4.069823e-02 2.825567e-03 2.413221e-01 6.045514e-01 1.034446e-01 7.181877e-03 6.133798e-01 < Transition dipole moment: 7 -> 9 3.111566e-02 1.591176e-02 3.222307e-03 3.509632e-02 7.908814e-02 4.044366e-02 8.190288e-03 8.920597e-02 < Transition dipole moment: 7 -> 10 1.012055e-02 6.396808e-02 2.749773e-02 7.035955e-02 2.572388e-02 1.625907e-01 6.989227e-02 1.788362e-01 < Transition dipole moment: 7 -> 11 1.976099e-02 1.371225e-02 6.637764e-03 2.495160e-02 5.022744e-02 3.485308e-02 1.687152e-02 6.342067e-02 < Transition dipole moment: 7 -> 12 1.979711e-01 5.122339e-02 4.600921e-03 2.045423e-01 5.031925e-01 1.301969e-01 1.169438e-02 5.198948e-01 < Transition dipole moment: 7 -> 13 2.475163e-02 -1.709825e-03 8.126696e-04 2.482393e-02 6.291239e-02 -4.345944e-03 2.065600e-03 6.309614e-02 < Transition dipole moment: 7 -> 14 -1.363025e-02 7.600033e-03 2.272715e-03 1.577052e-02 -3.464464e-02 1.931736e-02 5.776667e-03 4.008468e-02 < Transition dipole moment: 7 -> 15 -6.527793e-03 -4.517642e-03 -1.726478e-03 8.124156e-03 -1.659200e-02 -1.148270e-02 -4.388271e-03 2.064955e-02 < Transition dipole moment: 7 -> 16 -4.472493e-03 -3.149942e-03 -6.916539e-04 5.513957e-03 -1.136795e-02 -8.006356e-03 -1.758009e-03 1.401508e-02 < Transition dipole moment: 7 -> 17 -9.763346e-03 -1.480413e-03 -8.299936e-04 9.909765e-03 -2.481596e-02 -3.762834e-03 -2.109634e-03 2.518812e-02 < Transition dipole moment: 7 -> 18 6.110586e-02 1.603491e-02 2.250603e-03 6.321479e-02 1.553156e-01 4.075668e-02 5.720464e-03 1.606760e-01 < Transition dipole moment: 7 -> 19 -4.722670e-03 2.280713e-03 8.887086e-05 5.245299e-03 -1.200383e-02 5.796996e-03 2.258872e-04 1.333222e-02 < Transition dipole moment: 7 -> 20 -1.005433e-02 -2.402843e-03 -1.275975e-03 1.041592e-02 -2.555557e-02 -6.107420e-03 -3.243205e-03 2.647463e-02 < Transition dipole moment: 7 -> 21 -3.077076e-03 6.009392e-03 2.210996e-03 7.104203e-03 -7.821149e-03 1.527435e-02 5.619792e-03 1.805709e-02 < Transition dipole moment: 7 -> 22 -3.778347e-03 -1.076442e-03 -1.141350e-04 3.930352e-03 -9.603603e-03 -2.736044e-03 -2.901022e-04 9.989959e-03 < Transition dipole moment: 7 -> 23 -2.392478e-02 -5.292344e-03 -6.302406e-04 2.451125e-02 -6.081074e-02 -1.345180e-02 -1.601912e-03 6.230139e-02 < Transition dipole moment: 7 -> 24 1.215605e-03 3.023560e-04 3.365691e-04 1.297071e-03 3.089760e-03 7.685124e-04 8.554735e-04 3.296826e-03 < Transition dipole moment: 7 -> 25 9.680290e-03 -9.835658e-04 1.726116e-04 9.731660e-03 2.460485e-02 -2.499975e-03 4.387351e-04 2.473542e-02 < Transition dipole moment: 7 -> 26 2.513579e-02 -9.766461e-04 1.591222e-03 2.520503e-02 6.388881e-02 -2.482387e-03 4.044484e-03 6.406481e-02 < Transition dipole moment: 7 -> 27 3.792137e-02 -1.144044e-02 -1.749635e-03 3.964814e-02 9.638652e-02 -2.907870e-02 -4.447129e-03 1.007755e-01 < Transition dipole moment: 7 -> 28 6.027548e-04 -1.187049e-03 -9.089898e-04 1.612036e-03 1.532050e-03 -3.017178e-03 -2.310422e-03 4.097389e-03 < Transition dipole moment: 7 -> 29 -1.164175e-02 -1.697647e-03 -9.189632e-04 1.180071e-02 -2.959038e-02 -4.314990e-03 -2.335772e-03 2.999442e-02 < Transition dipole moment: 7 -> 30 1.511087e-03 -9.276298e-04 -2.268227e-04 1.787549e-03 3.840801e-03 -2.357800e-03 -5.765259e-04 4.543496e-03 < Transition dipole moment: 7 -> 31 -3.036639e-02 1.542882e-02 -2.361226e-03 3.414295e-02 -7.718367e-02 3.921614e-02 -6.001639e-03 8.678275e-02 < Transition dipole moment: 7 -> 32 -6.246609e-04 2.784889e-04 -2.152692e-04 7.170063e-04 -1.587730e-03 7.078482e-04 -5.471600e-04 1.822449e-03 < Transition dipole moment: 7 -> 33 3.414416e-04 -1.319369e-03 -9.324267e-04 1.651283e-03 8.678582e-04 -3.353501e-03 -2.369993e-03 4.197143e-03 < Transition dipole moment: 7 -> 34 6.998879e-04 -7.047189e-05 -4.719492e-05 7.050083e-04 1.778938e-03 -1.791217e-04 -1.199576e-04 1.791953e-03 < Transition dipole moment: 7 -> 35 -7.546215e-04 3.990078e-04 -4.155288e-05 8.546271e-04 -1.918057e-03 1.014177e-03 -1.056169e-04 2.172246e-03 < Transition dipole moment: 7 -> 36 -9.533488e-04 -1.371777e-04 -8.772816e-07 9.631679e-04 -2.423171e-03 -3.486711e-04 -2.229828e-06 2.448129e-03 < Transition dipole moment: 7 -> 37 -1.929549e-03 1.020674e-04 6.222115e-06 1.932256e-03 -4.904425e-03 2.594294e-04 1.581504e-05 4.911307e-03 < Transition dipole moment: 7 -> 38 -4.606137e-03 -1.864242e-03 -6.154673e-04 5.007065e-03 -1.170763e-02 -4.738432e-03 -1.564362e-03 1.272669e-02 < Transition dipole moment: 7 -> 39 3.252585e-03 9.378040e-04 -2.366943e-04 3.393348e-03 8.267249e-03 2.383661e-03 -6.016171e-04 8.625032e-03 < Transition dipole moment: 7 -> 40 1.814222e-03 6.466599e-04 8.984884e-05 1.928119e-03 4.611293e-03 1.643646e-03 2.283730e-04 4.900791e-03 < Transition dipole moment: 7 -> 41 1.028097e-03 5.762299e-04 2.723693e-04 1.209632e-03 2.613162e-03 1.464631e-03 6.922938e-04 3.074578e-03 < Transition dipole moment: 7 -> 42 5.797987e-04 2.741132e-05 8.518077e-06 5.805088e-04 1.473701e-03 6.967265e-05 2.165080e-05 1.475506e-03 < Transition dipole moment: 7 -> 43 -1.097044e-03 1.112408e-04 -1.570570e-06 1.102671e-03 -2.788408e-03 2.827459e-04 -3.991993e-06 2.802710e-03 < Transition dipole moment: 7 -> 44 -6.790854e-04 -1.701029e-05 -1.300084e-06 6.792997e-04 -1.726063e-03 -4.323584e-05 -3.304485e-06 1.726608e-03 < Transition dipole moment: 7 -> 45 6.663770e-04 5.018733e-04 2.086211e-04 8.599174e-04 1.693762e-03 1.275635e-03 5.302621e-04 2.185693e-03 < Transition dipole moment: 7 -> 46 2.677159e-03 7.217037e-04 3.934974e-05 2.773010e-03 6.804661e-03 1.834388e-03 1.000171e-04 7.048290e-03 < Transition dipole moment: 7 -> 47 -1.055573e-03 -4.853934e-04 -3.866884e-05 1.162470e-03 -2.683001e-03 -1.233747e-03 -9.828641e-05 2.954706e-03 < Transition dipole moment: 7 -> 48 -6.622396e-04 -1.839370e-04 -1.095070e-04 6.959783e-04 -1.683245e-03 -4.675212e-04 -2.783391e-04 1.769001e-03 < Transition dipole moment: 7 -> 49 -4.909790e-04 1.784330e-05 1.209181e-06 4.913046e-04 -1.247944e-03 4.535315e-05 3.073432e-06 1.248772e-03 < Transition dipole moment: 8 -> 9 -2.064440e-02 2.653948e-03 -4.134801e-03 2.122101e-02 -5.247284e-02 6.745663e-03 -1.050962e-02 5.393844e-02 < Transition dipole moment: 8 -> 10 -2.060836e-01 -4.751839e-02 3.534941e-03 2.115206e-01 -5.238124e-01 -1.207797e-01 8.984925e-03 5.376317e-01 < Transition dipole moment: 8 -> 11 -7.000878e-02 -1.422029e-02 -7.121897e-04 7.144195e-02 -1.779446e-01 -3.614437e-02 -1.810206e-03 1.815874e-01 < Transition dipole moment: 8 -> 12 -7.066481e-02 5.173710e-02 -2.746379e-02 9.178509e-02 -1.796121e-01 1.315026e-01 -6.980599e-02 2.332945e-01 < Transition dipole moment: 8 -> 13 4.778464e-03 -1.060055e-03 -1.442770e-04 4.896759e-03 1.214565e-02 -2.694391e-03 -3.667157e-04 1.244632e-02 < Transition dipole moment: 8 -> 14 -2.429363e-02 -4.922972e-03 2.738396e-04 2.478893e-02 -6.174827e-02 -1.251295e-02 6.960311e-04 6.300720e-02 < Transition dipole moment: 8 -> 15 1.490714e-02 4.177544e-03 -8.467661e-04 1.550457e-02 3.789018e-02 1.061826e-02 -2.152265e-03 3.940870e-02 < Transition dipole moment: 8 -> 16 1.154664e-02 -1.288886e-03 5.140740e-04 1.162972e-02 2.934863e-02 -3.276023e-03 1.306646e-03 2.955979e-02 < Transition dipole moment: 8 -> 17 7.748242e-03 -1.674837e-04 4.643905e-04 7.763953e-03 1.969407e-02 -4.257012e-04 1.180363e-03 1.973400e-02 < Transition dipole moment: 8 -> 18 -3.173327e-02 1.304783e-02 -7.532428e-03 3.512810e-02 -8.065795e-02 3.316427e-02 -1.914553e-02 8.928675e-02 < Transition dipole moment: 8 -> 19 2.016128e-02 -3.106179e-03 9.585522e-05 2.039938e-02 5.124488e-02 -7.895122e-03 2.436397e-04 5.185007e-02 < Transition dipole moment: 8 -> 20 1.269003e-02 3.184097e-03 3.032925e-04 1.308691e-02 3.225484e-02 8.093169e-03 7.708928e-04 3.326362e-02 < Transition dipole moment: 8 -> 21 -1.300664e-02 -4.461306e-03 8.704559e-04 1.377801e-02 -3.305958e-02 -1.133951e-02 2.212479e-03 3.502021e-02 < Transition dipole moment: 8 -> 22 -1.372697e-03 -7.387463e-04 3.548224e-04 1.598731e-03 -3.489049e-03 -1.877706e-03 9.018687e-04 4.063571e-03 < Transition dipole moment: 8 -> 23 5.015177e-03 -4.859238e-03 2.112878e-03 7.295783e-03 1.274731e-02 -1.235095e-02 5.370400e-03 1.854403e-02 < Transition dipole moment: 8 -> 24 -3.337146e-03 -1.992880e-03 3.019133e-04 3.898623e-03 -8.482180e-03 -5.065396e-03 7.673872e-04 9.909314e-03 < Transition dipole moment: 8 -> 25 2.837364e-03 -4.450400e-04 5.368376e-05 2.872556e-03 7.211862e-03 -1.131179e-03 1.364505e-04 7.301311e-03 < Transition dipole moment: 8 -> 26 -1.012552e-01 6.180726e-03 -2.765290e-03 1.014814e-01 -2.573652e-01 1.570984e-02 -7.028666e-03 2.579400e-01 < Transition dipole moment: 8 -> 27 -1.582807e-02 -1.312246e-03 -6.792163e-04 1.589689e-02 -4.023095e-02 -3.335398e-03 -1.726396e-03 4.040587e-02 < Transition dipole moment: 8 -> 28 -2.091794e-02 1.463620e-03 1.326314e-03 2.101098e-02 -5.316810e-02 3.720152e-03 3.371155e-03 5.340460e-02 < Transition dipole moment: 8 -> 29 -5.993321e-02 6.691737e-03 2.313924e-03 6.035001e-02 -1.523351e-01 1.700870e-02 5.881410e-03 1.533944e-01 < Transition dipole moment: 8 -> 30 -6.374525e-03 1.789114e-03 -1.264641e-04 6.622045e-03 -1.620243e-02 4.547475e-03 -3.214397e-04 1.683156e-02 < Transition dipole moment: 8 -> 31 6.866474e-03 1.031496e-02 -1.741998e-03 1.251325e-02 1.745284e-02 2.621801e-02 -4.427719e-03 3.180551e-02 < Transition dipole moment: 8 -> 32 4.917551e-03 1.842787e-04 -1.650030e-04 4.923768e-03 1.249917e-02 4.683899e-04 -4.193958e-04 1.251497e-02 < Transition dipole moment: 8 -> 33 1.937703e-03 1.823198e-03 -3.230873e-04 2.680136e-03 4.925150e-03 4.634107e-03 -8.212061e-04 6.812226e-03 < Transition dipole moment: 8 -> 34 -9.782321e-05 4.059218e-04 -8.996121e-05 4.271240e-04 -2.486418e-04 1.031751e-03 -2.286586e-04 1.085641e-03 < Transition dipole moment: 8 -> 35 4.202354e-04 5.316518e-04 -9.281091e-05 6.840068e-04 1.068132e-03 1.351324e-03 -2.359019e-04 1.738572e-03 < Transition dipole moment: 8 -> 36 7.883571e-04 -3.111288e-04 9.265633e-05 8.525803e-04 2.003804e-03 -7.908106e-04 2.355089e-04 2.167043e-03 < Transition dipole moment: 8 -> 37 -1.343905e-03 -4.279832e-04 8.280406e-05 1.412837e-03 -3.415868e-03 -1.087825e-03 2.104670e-04 3.591074e-03 < Transition dipole moment: 8 -> 38 4.668923e-03 1.705527e-04 6.201217e-04 4.713012e-03 1.186722e-02 4.335017e-04 1.576193e-03 1.197928e-02 < Transition dipole moment: 8 -> 39 2.352994e-03 2.175206e-03 -8.775731e-04 3.322384e-03 5.980716e-03 5.528823e-03 -2.230569e-03 8.444660e-03 < Transition dipole moment: 8 -> 40 -3.228698e-04 3.765256e-04 -2.188950e-04 5.421545e-04 -8.206532e-04 9.570329e-04 -5.563757e-04 1.378019e-03 < Transition dipole moment: 8 -> 41 -2.425063e-03 -6.114006e-04 -1.734285e-05 2.501008e-03 -6.163895e-03 -1.554026e-03 -4.408114e-05 6.356929e-03 < Transition dipole moment: 8 -> 42 -8.390128e-04 1.902174e-04 -4.631147e-05 8.615508e-04 -2.132558e-03 4.834845e-04 -1.177120e-04 2.189844e-03 < Transition dipole moment: 8 -> 43 -7.301625e-04 -1.311376e-04 2.136599e-05 7.421529e-04 -1.855888e-03 -3.333187e-04 5.430695e-05 1.886365e-03 < Transition dipole moment: 8 -> 44 6.056047e-04 -2.229258e-04 4.444768e-05 6.468606e-04 1.539294e-03 -5.666210e-04 1.129747e-04 1.644156e-03 < Transition dipole moment: 8 -> 45 -2.314333e-03 -3.780890e-04 -5.252719e-05 2.345602e-03 -5.882449e-03 -9.610065e-04 -1.335108e-04 5.961927e-03 < Transition dipole moment: 8 -> 46 -2.830911e-04 9.565441e-04 -4.736749e-04 1.104303e-03 -7.195459e-04 2.431293e-03 -1.203962e-03 2.806859e-03 < Transition dipole moment: 8 -> 47 -2.254569e-05 -3.170973e-04 1.960710e-04 3.735008e-04 -5.730543e-05 -8.059812e-04 4.983629e-04 9.493447e-04 < Transition dipole moment: 8 -> 48 8.657998e-04 3.123210e-04 -3.247414e-06 9.204152e-04 2.200644e-03 7.938410e-04 -8.254105e-06 2.339463e-03 < Transition dipole moment: 8 -> 49 -2.814276e-04 -1.058873e-04 2.385317e-05 3.016332e-04 -7.153177e-04 -2.691388e-04 6.062871e-05 7.666753e-04 < Transition dipole moment: 9 -> 10 3.301778e-02 9.117299e-03 1.049051e-03 3.426951e-02 8.392283e-02 2.317387e-02 2.666421e-03 8.710442e-02 < Transition dipole moment: 9 -> 11 -3.036444e-01 -4.408853e-02 -2.621268e-03 3.068397e-01 -7.717873e-01 -1.120619e-01 -6.662600e-03 7.799089e-01 < Transition dipole moment: 9 -> 12 6.685471e-02 1.129556e-03 2.063319e-03 6.689608e-02 1.699278e-01 2.871045e-03 5.244434e-03 1.700329e-01 < Transition dipole moment: 9 -> 13 1.069535e-01 5.568848e-02 4.407990e-03 1.206636e-01 2.718488e-01 1.415460e-01 1.120400e-02 3.066962e-01 < Transition dipole moment: 9 -> 14 -6.042980e-02 -1.847100e-02 -1.011437e-05 6.318970e-02 -1.535973e-01 -4.694860e-02 -2.570818e-05 1.606122e-01 < Transition dipole moment: 9 -> 15 9.661396e-03 -4.254724e-03 -1.457573e-03 1.065691e-02 2.455682e-02 -1.081443e-02 -3.704781e-03 2.708717e-02 < Transition dipole moment: 9 -> 16 -3.116825e-02 2.130650e-02 6.501746e-03 3.831056e-02 -7.922179e-02 5.415572e-02 1.652579e-02 9.737575e-02 < Transition dipole moment: 9 -> 17 -7.199200e-02 9.918864e-03 4.934680e-03 7.283943e-02 -1.829854e-01 2.521124e-02 1.254271e-02 1.851394e-01 < Transition dipole moment: 9 -> 18 2.682783e-02 -4.043737e-03 -9.358625e-04 2.714701e-02 6.818955e-02 -1.027816e-02 -2.378726e-03 6.900083e-02 < Transition dipole moment: 9 -> 19 -8.744196e-02 3.308309e-02 1.220541e-02 9.428445e-02 -2.222553e-01 8.408884e-02 3.102306e-02 2.396472e-01 < Transition dipole moment: 9 -> 20 6.536188e-02 9.162188e-03 3.342811e-04 6.600176e-02 1.661334e-01 2.328796e-02 8.496579e-04 1.677598e-01 < Transition dipole moment: 9 -> 21 -2.497232e-03 9.704289e-04 2.443300e-04 2.690278e-03 -6.347332e-03 2.466585e-03 6.210250e-04 6.838006e-03 < Transition dipole moment: 9 -> 22 7.731630e-03 2.200717e-04 -1.463918e-03 7.872077e-03 1.965185e-02 5.593666e-04 -3.720910e-03 2.000883e-02 < Transition dipole moment: 9 -> 23 -9.690100e-04 8.377741e-04 -9.029690e-05 1.284134e-03 -2.462978e-03 2.129410e-03 -2.295119e-04 3.263943e-03 < Transition dipole moment: 9 -> 24 -2.490491e-02 -3.982813e-03 3.288783e-04 2.522351e-02 -6.330197e-02 -1.012330e-02 8.359255e-04 6.411177e-02 < Transition dipole moment: 9 -> 25 2.477609e-02 4.990742e-03 2.818766e-04 2.527532e-02 6.297456e-02 1.268520e-02 7.164590e-04 6.424347e-02 < Transition dipole moment: 9 -> 26 4.904459e-03 -7.917348e-04 3.072193e-04 4.977444e-03 1.246589e-02 -2.012389e-03 7.808736e-04 1.265140e-02 < Transition dipole moment: 9 -> 27 2.404280e-03 -5.680298e-05 -1.420805e-04 2.409144e-03 6.111072e-03 -1.443788e-04 -3.611326e-04 6.123435e-03 < Transition dipole moment: 9 -> 28 1.597474e-02 -7.263261e-03 -1.339340e-03 1.759946e-02 4.060374e-02 -1.846137e-02 -3.404265e-03 4.473337e-02 < Transition dipole moment: 9 -> 29 -2.632662e-03 2.894342e-03 1.003725e-03 4.039256e-03 -6.691561e-03 7.356684e-03 2.551215e-03 1.026677e-02 < Transition dipole moment: 9 -> 30 3.318892e-02 -2.877849e-03 -1.896580e-04 3.331400e-02 8.435784e-02 -7.314764e-03 -4.820628e-04 8.467576e-02 < Transition dipole moment: 9 -> 31 8.606721e-04 -1.422945e-04 -4.187529e-05 8.733601e-04 2.187611e-03 -3.616766e-04 -1.064364e-04 2.219860e-03 < Transition dipole moment: 9 -> 32 -1.953624e-02 -4.154940e-03 -2.907156e-03 2.018365e-02 -4.965619e-02 -1.056080e-02 -7.389256e-03 5.130174e-02 < Transition dipole moment: 9 -> 33 3.126037e-03 9.628531e-04 5.039473e-04 3.309555e-03 7.945596e-03 2.447329e-03 1.280906e-03 8.412053e-03 < Transition dipole moment: 9 -> 34 1.132611e-02 7.916160e-04 7.031599e-04 1.137549e-02 2.878811e-02 2.012088e-03 1.787254e-03 2.891363e-02 < Transition dipole moment: 9 -> 35 2.744823e-02 1.372621e-02 5.595177e-04 3.069409e-02 6.976646e-02 3.488855e-02 1.422153e-03 7.801662e-02 < Transition dipole moment: 9 -> 36 -6.874911e-04 5.918339e-03 2.487114e-03 6.456401e-03 -1.747428e-03 1.504292e-02 6.321614e-03 1.641054e-02 < Transition dipole moment: 9 -> 37 -2.975714e-02 -1.179063e-02 -5.357576e-04 3.201239e-02 -7.563512e-02 -2.996879e-02 -1.361760e-03 8.136740e-02 < Transition dipole moment: 9 -> 38 5.717403e-04 6.593650e-04 6.892722e-05 8.754428e-04 1.453219e-03 1.675939e-03 1.751956e-04 2.225154e-03 < Transition dipole moment: 9 -> 39 5.446667e-04 -3.565184e-05 -4.070211e-05 5.473477e-04 1.384405e-03 -9.061796e-05 -1.034545e-04 1.391219e-03 < Transition dipole moment: 9 -> 40 -1.207570e-02 2.218969e-03 -4.577667e-04 1.228641e-02 -3.069337e-02 5.640058e-03 -1.163527e-03 3.122895e-02 < Transition dipole moment: 9 -> 41 -4.206505e-03 -1.343427e-03 -1.163063e-04 4.417353e-03 -1.069187e-02 -3.414652e-03 -2.956213e-04 1.122779e-02 < Transition dipole moment: 9 -> 42 2.163136e-03 -3.211141e-03 -1.292986e-03 4.081960e-03 5.498143e-03 -8.161909e-03 -3.286442e-03 1.037531e-02 < Transition dipole moment: 9 -> 43 -1.194736e-02 -4.720495e-03 -2.558785e-04 1.284865e-02 -3.036716e-02 -1.199831e-02 -6.503783e-04 3.265803e-02 < Transition dipole moment: 9 -> 44 -3.680105e-03 1.614199e-03 7.601172e-04 4.089815e-03 -9.353895e-03 4.102884e-03 1.932026e-03 1.039527e-02 < Transition dipole moment: 9 -> 45 -3.330567e-04 -2.553171e-04 -7.283359e-05 4.259323e-04 -8.465459e-04 -6.489514e-04 -1.851246e-04 1.082612e-03 < Transition dipole moment: 9 -> 46 -1.539436e-04 -1.114364e-04 -3.597442e-05 1.934189e-04 -3.912857e-04 -2.832431e-04 -9.143788e-05 4.916218e-04 < Transition dipole moment: 9 -> 47 -3.746079e-03 2.370414e-04 -3.224631e-05 3.753710e-03 -9.521586e-03 6.024993e-04 -8.196196e-05 9.540981e-03 < Transition dipole moment: 9 -> 48 3.247366e-03 6.076148e-04 -7.052728e-06 3.303730e-03 8.253983e-03 1.544403e-03 -1.792625e-05 8.397246e-03 < Transition dipole moment: 9 -> 49 -5.939557e-03 -2.222680e-03 -1.063059e-04 6.342708e-03 -1.509685e-02 -5.649491e-03 -2.702027e-04 1.612156e-02 < Transition dipole moment: 10 -> 11 -1.033494e-01 1.597661e-03 1.314111e-03 1.033701e-01 -2.626881e-01 4.060849e-03 3.340137e-03 2.627407e-01 < Transition dipole moment: 10 -> 12 -3.202431e-01 -4.087579e-02 1.594395e-04 3.228413e-01 -8.139770e-01 -1.038959e-01 4.052548e-04 8.205810e-01 < Transition dipole moment: 10 -> 13 5.543500e-03 5.300586e-03 -3.282079e-03 8.342580e-03 1.409017e-02 1.347275e-02 -8.342215e-03 2.120473e-02 < Transition dipole moment: 10 -> 14 2.191182e-02 1.037678e-02 6.220564e-03 2.502999e-02 5.569429e-02 2.637514e-02 1.581110e-02 6.361991e-02 < Transition dipole moment: 10 -> 15 5.603069e-02 6.215908e-03 -1.641102e-03 5.639831e-02 1.424158e-01 1.579927e-02 -4.171266e-03 1.433502e-01 < Transition dipole moment: 10 -> 16 -1.967914e-02 -7.088710e-03 -1.015016e-03 2.094155e-02 -5.001940e-02 -1.801771e-02 -2.579915e-03 5.322813e-02 < Transition dipole moment: 10 -> 17 -1.543613e-02 -5.320274e-03 3.827535e-04 1.633175e-02 -3.923473e-02 -1.352279e-02 9.728626e-04 4.151116e-02 < Transition dipole moment: 10 -> 18 -5.930273e-02 -3.076960e-03 3.605143e-04 5.938359e-02 -1.507325e-01 -7.820854e-03 9.163362e-04 1.509381e-01 < Transition dipole moment: 10 -> 19 -3.984220e-02 -1.656662e-02 -7.279167e-04 4.315534e-02 -1.012688e-01 -4.210815e-02 -1.850180e-03 1.096900e-01 < Transition dipole moment: 10 -> 20 1.324502e-02 -2.763226e-05 4.838139e-04 1.325389e-02 3.366550e-02 -7.023422e-05 1.229733e-03 3.368803e-02 < Transition dipole moment: 10 -> 21 -4.232704e-03 5.138828e-03 5.923538e-04 6.683878e-03 -1.075846e-02 1.306160e-02 1.505613e-03 1.698873e-02 < Transition dipole moment: 10 -> 22 -1.992485e-03 3.493928e-05 4.439990e-05 1.993286e-03 -5.064392e-03 8.880682e-05 1.128533e-04 5.066428e-03 < Transition dipole moment: 10 -> 23 2.837446e-02 3.779564e-03 -2.811870e-05 2.862510e-02 7.212071e-02 9.606695e-03 -7.147062e-05 7.275775e-02 < Transition dipole moment: 10 -> 24 -5.262831e-03 7.469797e-04 -3.686852e-04 5.328348e-03 -1.337678e-02 1.898633e-03 -9.371044e-04 1.354331e-02 < Transition dipole moment: 10 -> 25 -1.374948e-03 5.891489e-04 -4.684527e-04 1.567490e-03 -3.494770e-03 1.497467e-03 -1.190688e-03 3.984164e-03 < Transition dipole moment: 10 -> 26 2.039374e-02 5.930216e-03 4.463509e-04 2.124315e-02 5.183573e-02 1.507311e-02 1.134511e-03 5.399471e-02 < Transition dipole moment: 10 -> 27 3.291362e-02 -1.446157e-02 -8.056829e-04 3.595960e-02 8.365809e-02 -3.675766e-02 -2.047842e-03 9.140020e-02 < Transition dipole moment: 10 -> 28 1.242375e-02 -5.566812e-04 1.922024e-04 1.243770e-02 3.157802e-02 -1.414943e-03 4.885298e-04 3.161348e-02 < Transition dipole moment: 10 -> 29 5.614035e-03 4.246886e-03 5.167373e-04 7.058360e-03 1.426946e-02 1.079451e-02 1.313415e-03 1.794057e-02 < Transition dipole moment: 10 -> 30 -9.703308e-03 2.421271e-03 -3.440745e-04 1.000675e-02 -2.466335e-02 6.154259e-03 -8.745504e-04 2.543464e-02 < Transition dipole moment: 10 -> 31 -2.825180e-02 6.558783e-03 1.295280e-03 2.903204e-02 -7.180893e-02 1.667077e-02 3.292274e-03 7.379211e-02 < Transition dipole moment: 10 -> 32 1.082941e-02 3.851543e-03 1.947319e-04 1.149558e-02 2.752562e-02 9.789647e-03 4.949593e-04 2.921887e-02 < Transition dipole moment: 10 -> 33 1.277498e-03 -2.326665e-03 -3.660289e-04 2.679431e-03 3.247077e-03 -5.913794e-03 -9.303528e-04 6.810435e-03 < Transition dipole moment: 10 -> 34 -2.243646e-03 -1.166955e-03 -1.681978e-04 2.534566e-03 -5.702781e-03 -2.966105e-03 -4.275163e-04 6.442224e-03 < Transition dipole moment: 10 -> 35 -4.518997e-04 -2.660688e-04 -1.052716e-03 1.176102e-03 -1.148615e-03 -6.762795e-04 -2.675737e-03 2.989354e-03 < Transition dipole moment: 10 -> 36 -9.431541e-03 -3.483239e-03 -1.622394e-04 1.005551e-02 -2.397259e-02 -8.853512e-03 -4.123715e-04 2.555856e-02 < Transition dipole moment: 10 -> 37 1.292619e-03 7.509772e-05 9.109644e-04 1.583148e-03 3.285509e-03 1.908794e-04 2.315441e-03 4.023962e-03 < Transition dipole moment: 10 -> 38 -5.225466e-04 -1.363564e-03 -5.689752e-04 1.567193e-03 -1.328181e-03 -3.465834e-03 -1.446191e-03 3.983408e-03 < Transition dipole moment: 10 -> 39 4.681444e-04 3.139700e-04 -3.321157e-04 6.542455e-04 1.189905e-03 7.980322e-04 -8.441540e-04 1.662926e-03 < Transition dipole moment: 10 -> 40 -1.232435e-03 2.493709e-04 -1.051883e-05 1.257454e-03 -3.132537e-03 6.338377e-04 -2.673619e-05 3.196131e-03 < Transition dipole moment: 10 -> 41 -1.375970e-03 1.385097e-07 -9.820301e-05 1.379470e-03 -3.497368e-03 3.520567e-07 -2.496072e-04 3.506264e-03 < Transition dipole moment: 10 -> 42 4.795624e-03 1.748775e-03 7.624245e-05 5.105100e-03 1.218926e-02 4.444944e-03 1.937890e-04 1.297587e-02 < Transition dipole moment: 10 -> 43 8.383974e-04 7.081213e-05 3.443122e-04 9.091070e-04 2.130994e-03 1.799865e-04 8.751545e-04 2.310720e-03 < Transition dipole moment: 10 -> 44 -3.462490e-03 -1.238104e-03 6.034738e-06 3.677197e-03 -8.800775e-03 -3.146947e-03 1.533878e-05 9.346505e-03 < Transition dipole moment: 10 -> 45 1.660453e-03 1.183580e-03 5.268293e-04 2.106066e-03 4.220452e-03 3.008361e-03 1.339067e-03 5.353088e-03 < Transition dipole moment: 10 -> 46 -4.772946e-04 2.499576e-04 -4.038840e-05 5.402963e-04 -1.213162e-03 6.353289e-04 -1.026571e-04 1.373297e-03 < Transition dipole moment: 10 -> 47 1.262544e-04 5.430730e-05 1.206548e-05 1.379675e-04 3.209067e-04 1.380354e-04 3.066741e-05 3.506784e-04 < Transition dipole moment: 10 -> 48 7.832651e-04 2.596197e-05 4.701942e-05 7.851045e-04 1.990862e-03 6.598877e-05 1.195115e-04 1.995537e-03 < Transition dipole moment: 10 -> 49 3.825421e-04 1.845926e-05 1.702260e-04 4.191134e-04 9.723252e-04 4.691877e-05 4.326714e-04 1.065280e-03 < Transition dipole moment: 11 -> 12 -2.078569e-02 -1.828034e-04 -1.580196e-04 2.078710e-02 -5.283198e-02 -4.646399e-04 -4.016459e-04 5.283555e-02 < Transition dipole moment: 11 -> 13 4.891197e-02 -4.157888e-02 1.376533e-02 6.565568e-02 1.243219e-01 -1.056830e-01 3.498800e-02 1.668801e-01 < Transition dipole moment: 11 -> 14 2.172086e-03 2.710186e-02 -5.898519e-03 2.782124e-02 5.520892e-03 6.888608e-02 -1.499254e-02 7.071456e-02 < Transition dipole moment: 11 -> 15 -1.279489e-02 -3.966616e-03 6.173314e-04 1.340986e-02 -3.252138e-02 -1.008214e-02 1.569100e-03 3.408448e-02 < Transition dipole moment: 11 -> 16 7.369814e-02 3.028679e-02 -1.597559e-03 7.969478e-02 1.873220e-01 7.698137e-02 -4.060591e-03 2.025640e-01 < Transition dipole moment: 11 -> 17 1.023752e-01 2.090662e-02 -1.184548e-03 1.044949e-01 2.602119e-01 5.313934e-02 -3.010822e-03 2.655995e-01 < Transition dipole moment: 11 -> 18 -2.119993e-02 -4.220649e-03 4.652341e-04 2.162100e-02 -5.388487e-02 -1.072782e-02 1.182507e-03 5.495511e-02 < Transition dipole moment: 11 -> 19 1.572767e-01 4.255202e-02 -2.637720e-03 1.629527e-01 3.997576e-01 1.081565e-01 -6.704417e-03 4.141847e-01 < Transition dipole moment: 11 -> 20 -1.207849e-02 -4.974417e-03 -3.798481e-04 1.306825e-02 -3.070047e-02 -1.264371e-02 -9.654777e-04 3.321618e-02 < Transition dipole moment: 11 -> 21 -4.534866e-03 1.162200e-03 6.480763e-05 4.681871e-03 -1.152648e-02 2.954017e-03 1.647246e-04 1.190013e-02 < Transition dipole moment: 11 -> 22 2.608155e-02 3.735223e-03 4.217892e-04 2.635104e-02 6.629271e-02 9.493991e-03 1.072082e-03 6.697767e-02 < Transition dipole moment: 11 -> 23 -6.232972e-03 -7.702093e-04 -2.063832e-04 6.283770e-03 -1.584264e-02 -1.957677e-03 -5.245740e-04 1.597175e-02 < Transition dipole moment: 11 -> 24 3.770639e-02 -1.575475e-03 3.102941e-03 3.786663e-02 9.584009e-02 -4.004459e-03 7.886890e-03 9.624740e-02 < Transition dipole moment: 11 -> 25 3.558177e-03 -1.269786e-02 1.600289e-03 1.328372e-02 9.043986e-03 -3.227475e-02 4.067529e-03 3.376386e-02 < Transition dipole moment: 11 -> 26 4.622887e-03 1.148396e-03 2.145045e-04 4.768219e-03 1.175021e-02 2.918933e-03 5.452161e-04 1.211961e-02 < Transition dipole moment: 11 -> 27 1.143869e-02 -2.394850e-03 -5.937811e-05 1.168685e-02 2.907426e-02 -6.087102e-03 -1.509241e-04 2.970502e-02 < Transition dipole moment: 11 -> 28 -3.393479e-02 2.658874e-03 -3.777482e-04 3.404089e-02 -8.625365e-02 6.758184e-03 -9.601403e-04 8.652333e-02 < Transition dipole moment: 11 -> 29 1.674555e-02 -2.200856e-04 2.161761e-04 1.674839e-02 4.256294e-02 -5.594018e-04 5.494650e-04 4.257016e-02 < Transition dipole moment: 11 -> 30 5.650512e-02 -5.715821e-03 1.821377e-03 5.682268e-02 1.436217e-01 -1.452817e-02 4.629480e-03 1.444289e-01 < Transition dipole moment: 11 -> 31 -8.754350e-03 2.103326e-03 2.458384e-05 9.003512e-03 -2.225134e-02 5.346123e-03 6.248589e-05 2.288465e-02 < Transition dipole moment: 11 -> 32 -3.624004e-02 -1.443447e-02 6.146564e-04 3.901374e-02 -9.211300e-02 -3.668877e-02 1.562301e-03 9.916306e-02 < Transition dipole moment: 11 -> 33 6.615132e-03 2.291868e-03 -1.464255e-04 7.002434e-03 1.681399e-02 5.825350e-03 -3.721767e-04 1.779841e-02 < Transition dipole moment: 11 -> 34 6.658106e-03 3.699570e-03 -3.124127e-05 7.616966e-03 1.692322e-02 9.403371e-03 -7.940740e-05 1.936040e-02 < Transition dipole moment: 11 -> 35 -9.430488e-03 -1.791651e-03 2.517425e-03 9.923787e-03 -2.396991e-02 -4.553923e-03 6.398658e-03 2.522376e-02 < Transition dipole moment: 11 -> 36 3.648270e-02 1.119174e-02 -5.141309e-04 3.816421e-02 9.272980e-02 2.844656e-02 -1.306791e-03 9.700377e-02 < Transition dipole moment: 11 -> 37 3.336985e-03 4.636062e-03 -2.248501e-03 6.138753e-03 8.481771e-03 1.178370e-02 -5.715119e-03 1.560316e-02 < Transition dipole moment: 11 -> 38 -4.142889e-04 -4.800774e-04 4.130702e-05 6.354650e-04 -1.053017e-03 -1.220235e-03 1.049920e-04 1.615191e-03 < Transition dipole moment: 11 -> 39 2.587507e-05 -1.052433e-04 4.770421e-05 1.184118e-04 6.576789e-05 -2.675018e-04 1.212520e-04 3.009729e-04 < Transition dipole moment: 11 -> 40 -5.058974e-03 -2.426874e-03 1.165801e-04 5.612176e-03 -1.285863e-02 -6.168500e-03 2.963171e-04 1.426473e-02 < Transition dipole moment: 11 -> 41 1.603112e-02 -2.368975e-03 -3.099997e-05 1.620524e-02 4.074705e-02 -6.021334e-03 -7.879409e-05 4.118962e-02 < Transition dipole moment: 11 -> 42 -1.844200e-02 -5.482667e-03 2.722800e-04 1.924165e-02 -4.687490e-02 -1.393555e-02 6.920669e-04 4.890741e-02 < Transition dipole moment: 11 -> 43 -8.795360e-04 2.180550e-03 -8.417528e-04 2.497384e-03 -2.235558e-03 5.542405e-03 -2.139523e-03 6.347719e-03 < Transition dipole moment: 11 -> 44 1.430718e-02 4.321469e-03 -2.792430e-04 1.494819e-02 3.636524e-02 1.098408e-02 -7.097650e-04 3.799453e-02 < Transition dipole moment: 11 -> 45 -5.468281e-04 1.727771e-04 -1.603868e-05 5.736987e-04 -1.389899e-03 4.391557e-04 -4.076627e-05 1.458197e-03 < Transition dipole moment: 11 -> 46 -1.384418e-04 1.039182e-04 5.858766e-05 1.827502e-04 -3.518840e-04 2.641338e-04 1.489150e-04 4.645047e-04 < Transition dipole moment: 11 -> 47 1.117278e-03 1.015788e-03 -7.229864e-06 1.510029e-03 2.839838e-03 2.581875e-03 -1.837648e-05 3.838111e-03 < Transition dipole moment: 11 -> 48 1.257133e-03 -1.250775e-03 -2.404738e-05 1.773527e-03 3.195315e-03 -3.179152e-03 -6.112235e-05 4.507858e-03 < Transition dipole moment: 11 -> 49 1.727427e-04 1.044628e-03 -4.248374e-04 1.140865e-03 4.390682e-04 2.655179e-03 -1.079829e-03 2.899791e-03 < Transition dipole moment: 12 -> 13 -1.091772e-02 -4.122839e-03 1.058259e-03 1.171812e-02 -2.775008e-02 -1.047921e-02 2.689827e-03 2.978449e-02 < Transition dipole moment: 12 -> 14 4.942273e-02 1.165435e-02 3.138647e-03 5.087515e-02 1.256201e-01 2.962241e-02 7.977647e-03 1.293118e-01 < Transition dipole moment: 12 -> 15 -3.055135e-02 -7.765777e-03 4.971731e-03 3.191254e-02 -7.765379e-02 -1.973864e-02 1.263688e-02 8.111360e-02 < Transition dipole moment: 12 -> 16 -2.052581e-02 -4.614440e-03 -9.884232e-04 2.106131e-02 -5.217141e-02 -1.172874e-02 -2.512322e-03 5.353253e-02 < Transition dipole moment: 12 -> 17 -1.215679e-02 7.353797e-04 -1.234709e-03 1.224144e-02 -3.089948e-02 1.869149e-03 -3.138319e-03 3.111463e-02 < Transition dipole moment: 12 -> 18 3.390991e-02 -2.972127e-03 2.551378e-03 3.413539e-02 8.619040e-02 -7.554395e-03 6.484956e-03 8.676352e-02 < Transition dipole moment: 12 -> 19 -1.659826e-02 -4.920493e-03 -3.525857e-03 1.766763e-02 -4.218858e-02 -1.250665e-02 -8.961836e-03 4.490664e-02 < Transition dipole moment: 12 -> 20 2.669829e-03 2.236679e-03 -2.013605e-04 3.488734e-03 6.786029e-03 5.685072e-03 -5.118076e-04 8.867479e-03 < Transition dipole moment: 12 -> 21 -3.275112e-02 -3.268656e-03 -3.574691e-04 3.291577e-02 -8.324506e-02 -8.308095e-03 -9.085961e-04 8.366355e-02 < Transition dipole moment: 12 -> 22 -9.175680e-03 -3.196687e-04 -1.254556e-04 9.182104e-03 -2.332226e-02 -8.125170e-04 -3.188765e-04 2.333859e-02 < Transition dipole moment: 12 -> 23 -5.291352e-02 -4.750631e-03 -1.382584e-03 5.314433e-02 -1.344928e-01 -1.207490e-02 -3.514178e-03 1.350794e-01 < Transition dipole moment: 12 -> 24 -1.029974e-02 -3.889426e-04 -6.129231e-04 1.032529e-02 -2.617934e-02 -9.885936e-04 -1.557895e-03 2.624428e-02 < Transition dipole moment: 12 -> 25 -5.497187e-03 -5.056493e-04 1.757007e-04 5.523189e-03 -1.397246e-02 -1.285233e-03 4.465868e-04 1.403855e-02 < Transition dipole moment: 12 -> 26 4.607187e-02 -5.824188e-03 1.325731e-03 4.645746e-02 1.171030e-01 -1.480361e-02 3.369674e-03 1.180831e-01 < Transition dipole moment: 12 -> 27 6.077557e-03 -4.418583e-03 6.065921e-04 7.538470e-03 1.544761e-02 -1.123092e-02 1.541804e-03 1.916088e-02 < Transition dipole moment: 12 -> 28 2.779407e-02 -1.436984e-03 6.924818e-04 2.783981e-02 7.064551e-02 -3.652449e-03 1.760114e-03 7.076175e-02 < Transition dipole moment: 12 -> 29 6.603695e-02 -5.589847e-03 1.288298e-03 6.628563e-02 1.678492e-01 -1.420798e-02 3.274528e-03 1.684813e-01 < Transition dipole moment: 12 -> 30 -8.125123e-04 1.502066e-04 7.608979e-05 8.297758e-04 -2.065201e-03 3.817872e-04 1.934010e-04 2.109080e-03 < Transition dipole moment: 12 -> 31 -7.666103e-03 -3.849418e-05 -5.794093e-04 7.688064e-03 -1.948529e-02 -9.784247e-05 -1.472712e-03 1.954111e-02 < Transition dipole moment: 12 -> 32 6.254521e-03 1.381584e-03 9.108974e-04 6.469741e-03 1.589741e-02 3.511637e-03 2.315271e-03 1.644444e-02 < Transition dipole moment: 12 -> 33 5.598481e-03 -2.477529e-04 -1.054197e-04 5.604952e-03 1.422992e-02 -6.297253e-04 -2.679502e-04 1.424637e-02 < Transition dipole moment: 12 -> 34 -1.724548e-04 -1.851844e-04 -2.759629e-04 3.744188e-04 -4.383363e-04 -4.706919e-04 -7.014280e-04 9.516779e-04 < Transition dipole moment: 12 -> 35 -4.524240e-03 -2.467601e-03 -2.365020e-04 5.158851e-03 -1.149947e-02 -6.272018e-03 -6.011283e-04 1.311249e-02 < Transition dipole moment: 12 -> 36 -4.369419e-03 -1.019949e-03 -7.259861e-04 4.545236e-03 -1.110596e-02 -2.592453e-03 -1.845273e-03 1.155284e-02 < Transition dipole moment: 12 -> 37 5.034279e-03 1.975974e-03 1.233933e-04 5.409590e-03 1.279586e-02 5.022426e-03 3.136345e-04 1.374981e-02 < Transition dipole moment: 12 -> 38 -1.009476e-02 -1.699638e-03 -5.826192e-04 1.025341e-02 -2.565834e-02 -4.320050e-03 -1.480870e-03 2.606158e-02 < Transition dipole moment: 12 -> 39 7.682753e-04 -9.497296e-04 5.923159e-04 1.357598e-03 1.952761e-03 -2.413972e-03 1.505517e-03 3.450670e-03 < Transition dipole moment: 12 -> 40 4.235798e-04 5.124350e-04 -4.658791e-05 6.664683e-04 1.076633e-03 1.302480e-03 -1.184147e-04 1.693994e-03 < Transition dipole moment: 12 -> 41 -1.837368e-03 -1.713139e-04 -2.692485e-06 1.845340e-03 -4.670126e-03 -4.354367e-04 -6.843615e-06 4.690387e-03 < Transition dipole moment: 12 -> 42 2.202876e-03 4.941868e-04 3.664572e-04 2.287176e-03 5.599154e-03 1.256098e-03 9.314416e-04 5.813423e-03 < Transition dipole moment: 12 -> 43 2.363565e-03 7.578847e-04 5.258290e-05 2.482659e-03 6.007585e-03 1.926351e-03 1.336524e-04 6.310291e-03 < Transition dipole moment: 12 -> 44 -1.469856e-03 -2.553076e-04 -2.406485e-04 1.511149e-03 -3.736002e-03 -6.489272e-04 -6.116677e-04 3.840957e-03 < Transition dipole moment: 12 -> 45 5.124048e-03 1.138087e-03 1.894907e-04 5.252335e-03 1.302403e-02 2.892728e-03 4.816374e-04 1.335011e-02 < Transition dipole moment: 12 -> 46 1.399422e-03 3.554124e-05 7.236573e-04 1.575857e-03 3.556976e-03 9.033684e-05 1.839354e-03 4.005429e-03 < Transition dipole moment: 12 -> 47 -1.538951e-03 -1.069924e-04 -1.502931e-04 1.549969e-03 -3.911624e-03 -2.719477e-04 -3.820071e-04 3.939630e-03 < Transition dipole moment: 12 -> 48 1.270410e-04 3.914939e-04 5.179179e-07 4.115910e-04 3.229060e-04 9.950785e-04 1.316416e-06 1.046160e-03 < Transition dipole moment: 12 -> 49 9.675527e-04 3.525305e-04 1.855431e-05 1.029942e-03 2.459274e-03 8.960434e-04 4.716036e-05 2.617852e-03 < Transition dipole moment: 13 -> 14 -2.772572e-01 -3.249212e-02 -1.509440e-02 2.795624e-01 -7.047176e-01 -8.258675e-02 -3.836615e-02 7.105769e-01 < Transition dipole moment: 13 -> 15 9.738031e-03 -1.686554e-03 1.046669e-03 9.938271e-03 2.475161e-02 -4.286794e-03 2.660368e-03 2.526057e-02 < Transition dipole moment: 13 -> 16 -1.503331e-01 -1.637378e-03 9.596457e-04 1.503450e-01 -3.821086e-01 -4.161799e-03 2.439177e-03 3.821390e-01 < Transition dipole moment: 13 -> 17 -1.156290e-01 -4.388638e-03 5.154637e-04 1.157134e-01 -2.938997e-01 -1.115481e-02 1.310178e-03 2.941143e-01 < Transition dipole moment: 13 -> 18 -7.349798e-02 -1.909979e-02 -5.200794e-03 7.611704e-02 -1.868133e-01 -4.854684e-02 -1.321910e-02 1.934703e-01 < Transition dipole moment: 13 -> 19 -2.428695e-01 -8.410010e-03 1.432516e-04 2.430151e-01 -6.173128e-01 -2.137612e-02 3.641093e-04 6.176829e-01 < Transition dipole moment: 13 -> 20 -7.952507e-03 2.638365e-03 -2.993470e-03 8.897427e-03 -2.021326e-02 6.706057e-03 -7.608643e-03 2.261501e-02 < Transition dipole moment: 13 -> 21 -5.176621e-03 -4.626942e-04 -6.021436e-04 5.232024e-03 -1.315766e-02 -1.176052e-03 -1.530497e-03 1.329848e-02 < Transition dipole moment: 13 -> 22 -1.034950e-02 -4.937070e-03 -1.946194e-05 1.146679e-02 -2.630582e-02 -1.254878e-02 -4.946732e-05 2.914567e-02 < Transition dipole moment: 13 -> 23 2.177915e-03 1.936044e-03 -7.418532e-05 2.914976e-03 5.535709e-03 4.920933e-03 -1.885603e-04 7.409130e-03 < Transition dipole moment: 13 -> 24 1.085278e-02 -2.213065e-03 1.489148e-03 1.117578e-02 2.758502e-02 -5.625052e-03 3.785039e-03 2.840601e-02 < Transition dipole moment: 13 -> 25 1.068071e-02 -2.520055e-03 2.781114e-03 1.132090e-02 2.714766e-02 -6.405343e-03 7.068887e-03 2.877487e-02 < Transition dipole moment: 13 -> 26 4.525446e-04 -6.418685e-04 -9.385758e-05 7.909494e-04 1.150254e-03 -1.631467e-03 -2.385622e-04 2.010393e-03 < Transition dipole moment: 13 -> 27 -3.545123e-03 1.295045e-03 4.794401e-05 3.774565e-03 -9.010806e-03 3.291677e-03 1.218616e-04 9.593989e-03 < Transition dipole moment: 13 -> 28 -2.134590e-02 -3.894088e-03 -1.284297e-03 2.173616e-02 -5.425588e-02 -9.897787e-03 -3.264357e-03 5.524783e-02 < Transition dipole moment: 13 -> 29 9.850059e-03 2.664078e-03 6.858510e-04 1.022699e-02 2.503636e-02 6.771413e-03 1.743260e-03 2.599443e-02 < Transition dipole moment: 13 -> 30 2.414212e-02 -9.507775e-03 2.437820e-03 2.606113e-02 6.136315e-02 -2.416636e-02 6.196321e-03 6.624080e-02 < Transition dipole moment: 13 -> 31 7.573236e-04 -3.182892e-04 -3.312025e-04 8.857438e-04 1.924925e-03 -8.090106e-04 -8.418329e-04 2.251337e-03 < Transition dipole moment: 13 -> 32 3.269067e-02 7.404552e-04 5.039926e-05 3.269910e-02 8.309142e-02 1.882050e-03 1.281022e-04 8.311283e-02 < Transition dipole moment: 13 -> 33 -2.066942e-03 1.022731e-03 4.357315e-04 2.346932e-03 -5.253643e-03 2.599523e-03 1.107519e-03 5.965307e-03 < Transition dipole moment: 13 -> 34 -6.762561e-03 -4.048923e-04 6.335466e-05 6.774967e-03 -1.718872e-02 -1.029134e-03 1.610315e-04 1.722025e-02 < Transition dipole moment: 13 -> 35 -9.034382e-03 1.002139e-03 1.813632e-03 9.268959e-03 -2.296311e-02 2.547184e-03 4.609794e-03 2.355935e-02 < Transition dipole moment: 13 -> 36 -4.315937e-02 -1.585755e-03 4.829493e-05 4.318852e-02 -1.097002e-01 -4.030588e-03 1.227535e-04 1.097743e-01 < Transition dipole moment: 13 -> 37 -1.031456e-02 -6.991076e-04 -2.406196e-03 1.061455e-02 -2.621700e-02 -1.776955e-03 -6.115942e-03 2.697950e-02 < Transition dipole moment: 13 -> 38 5.035929e-03 7.831993e-04 2.257749e-04 5.101466e-03 1.280006e-02 1.990695e-03 5.738627e-04 1.296664e-02 < Transition dipole moment: 13 -> 39 -1.534011e-03 -4.934247e-04 -5.525542e-05 1.612362e-03 -3.899067e-03 -1.254161e-03 -1.404453e-04 4.098215e-03 < Transition dipole moment: 13 -> 40 1.101184e-03 1.446849e-03 -6.548759e-05 1.819414e-03 2.798931e-03 3.677523e-03 -1.664529e-04 4.624489e-03 < Transition dipole moment: 13 -> 41 9.784199e-03 -1.583877e-03 3.780949e-04 9.918778e-03 2.486896e-02 -4.025813e-03 9.610216e-04 2.521103e-02 < Transition dipole moment: 13 -> 42 2.370124e-02 8.852608e-04 -1.711161e-07 2.371777e-02 6.024256e-02 2.250109e-03 -4.349338e-07 6.028457e-02 < Transition dipole moment: 13 -> 43 -6.364334e-03 -9.432015e-04 -1.457180e-03 6.596799e-03 -1.617653e-02 -2.397379e-03 -3.703782e-03 1.676739e-02 < Transition dipole moment: 13 -> 44 -1.866731e-02 -8.412943e-04 -1.097095e-04 1.868658e-02 -4.744757e-02 -2.138357e-03 -2.788538e-04 4.749655e-02 < Transition dipole moment: 13 -> 45 7.434689e-05 -1.752044e-05 -2.402356e-05 8.007220e-05 1.889710e-04 -4.453253e-05 -6.106180e-05 2.035233e-04 < Transition dipole moment: 13 -> 46 -3.542340e-04 -3.159564e-04 -1.868481e-05 4.750362e-04 -9.003733e-04 -8.030813e-04 -4.749206e-05 1.207422e-03 < Transition dipole moment: 13 -> 47 -4.424165e-04 -4.463578e-04 2.764484e-05 6.290723e-04 -1.124511e-03 -1.134529e-03 7.026618e-05 1.598943e-03 < Transition dipole moment: 13 -> 48 -1.081725e-04 3.229614e-04 -1.956388e-04 3.927848e-04 -2.749471e-04 8.208861e-04 -4.972642e-04 9.983595e-04 < Transition dipole moment: 13 -> 49 -1.541079e-03 -6.475224e-05 -4.869256e-04 1.617472e-03 -3.917034e-03 -1.645838e-04 -1.237642e-03 4.111204e-03 < Transition dipole moment: 14 -> 15 -6.581522e-02 -1.204835e-02 4.669270e-03 6.707166e-02 -1.672856e-01 -3.062385e-02 1.186810e-02 1.704792e-01 < Transition dipole moment: 14 -> 16 8.451517e-02 6.404511e-03 3.208505e-03 8.481820e-02 2.148162e-01 1.627865e-02 8.155207e-03 2.155864e-01 < Transition dipole moment: 14 -> 17 4.365862e-02 1.023070e-02 1.414451e-03 4.486360e-02 1.109692e-01 2.600384e-02 3.595176e-03 1.140319e-01 < Transition dipole moment: 14 -> 18 -2.325406e-01 -4.102118e-02 -1.044807e-02 2.363621e-01 -5.910594e-01 -1.042655e-01 -2.655634e-02 6.007727e-01 < Transition dipole moment: 14 -> 19 1.090444e-01 1.024373e-02 1.920913e-03 1.095414e-01 2.771634e-01 2.603698e-02 4.882476e-03 2.784265e-01 < Transition dipole moment: 14 -> 20 -1.829095e-02 -1.501041e-03 1.191167e-04 1.835282e-02 -4.649096e-02 -3.815267e-03 3.027644e-04 4.664822e-02 < Transition dipole moment: 14 -> 21 -9.375780e-04 -3.715096e-04 -4.217646e-04 1.093141e-03 -2.383086e-03 -9.442833e-04 -1.072019e-03 2.778488e-03 < Transition dipole moment: 14 -> 22 4.358954e-03 1.524168e-03 -1.110770e-05 4.617758e-03 1.107936e-02 3.874050e-03 -2.823297e-05 1.173717e-02 < Transition dipole moment: 14 -> 23 -1.032867e-03 6.286167e-04 1.644605e-04 1.220254e-03 -2.625286e-03 1.597785e-03 4.180170e-04 3.101577e-03 < Transition dipole moment: 14 -> 24 4.746339e-04 2.423011e-03 -7.216720e-04 2.572367e-03 1.206399e-03 6.158682e-03 -1.834308e-03 6.538306e-03 < Transition dipole moment: 14 -> 25 -1.441139e-02 -2.647825e-04 -1.252233e-03 1.446811e-02 -3.663010e-02 -6.730100e-04 -3.182858e-03 3.677428e-02 < Transition dipole moment: 14 -> 26 9.943556e-03 5.021576e-04 3.848613e-05 9.956302e-03 2.527400e-02 1.276358e-03 9.782201e-05 2.530640e-02 < Transition dipole moment: 14 -> 27 3.305267e-03 4.994801e-04 -7.115307e-04 3.417681e-03 8.401151e-03 1.269552e-03 -1.808531e-03 8.686880e-03 < Transition dipole moment: 14 -> 28 1.735629e-02 2.536390e-03 6.355940e-04 1.755215e-02 4.411530e-02 6.446862e-03 1.615519e-03 4.461313e-02 < Transition dipole moment: 14 -> 29 5.853192e-03 1.311679e-03 4.331556e-04 6.013982e-03 1.487733e-02 3.333956e-03 1.100972e-03 1.528602e-02 < Transition dipole moment: 14 -> 30 -7.171259e-03 4.809447e-03 -1.267276e-03 8.727183e-03 -1.822753e-02 1.222440e-02 -3.221096e-03 2.218229e-02 < Transition dipole moment: 14 -> 31 1.200012e-03 1.554316e-03 5.496414e-04 2.039126e-03 3.050127e-03 3.950679e-03 1.397049e-03 5.182942e-03 < Transition dipole moment: 14 -> 32 -1.388386e-02 -7.172528e-04 -1.063722e-04 1.390278e-02 -3.528925e-02 -1.823075e-03 -2.703711e-04 3.533734e-02 < Transition dipole moment: 14 -> 33 1.020798e-02 1.502060e-03 8.294227e-04 1.035118e-02 2.594610e-02 3.817856e-03 2.108183e-03 2.631009e-02 < Transition dipole moment: 14 -> 34 5.839565e-03 8.489927e-04 2.289827e-05 5.901003e-03 1.484270e-02 2.157925e-03 5.820160e-05 1.499886e-02 < Transition dipole moment: 14 -> 35 -8.179627e-04 -6.477626e-04 -8.981309e-04 1.376698e-03 -2.079054e-03 -1.646449e-03 -2.282821e-03 3.499219e-03 < Transition dipole moment: 14 -> 36 1.870812e-02 1.635964e-03 3.171447e-04 1.878219e-02 4.755131e-02 4.158207e-03 8.061017e-04 4.773958e-02 < Transition dipole moment: 14 -> 37 8.620465e-03 4.975545e-04 1.057919e-03 8.699378e-03 2.191104e-02 1.264658e-03 2.688962e-03 2.211162e-02 < Transition dipole moment: 14 -> 38 4.544124e-03 1.296292e-04 -8.763901e-05 4.546818e-03 1.155001e-02 3.294846e-04 -2.227562e-04 1.155686e-02 < Transition dipole moment: 14 -> 39 -2.019774e-03 -4.565378e-04 -2.654068e-04 2.087667e-03 -5.133755e-03 -1.160403e-03 -6.745970e-04 5.306322e-03 < Transition dipole moment: 14 -> 40 -2.185069e-03 -3.593136e-04 2.113284e-05 2.214516e-03 -5.553894e-03 -9.132843e-04 5.371434e-05 5.628739e-03 < Transition dipole moment: 14 -> 41 -4.856877e-03 1.135511e-03 -1.635852e-04 4.990531e-03 -1.234495e-02 2.886181e-03 -4.157922e-04 1.268467e-02 < Transition dipole moment: 14 -> 42 -9.501469e-03 -8.204030e-04 -1.472406e-04 9.537959e-03 -2.415033e-02 -2.085257e-03 -3.742483e-04 2.424308e-02 < Transition dipole moment: 14 -> 43 5.108854e-03 5.335293e-04 6.345926e-04 5.175688e-03 1.298541e-02 1.356097e-03 1.612974e-03 1.315529e-02 < Transition dipole moment: 14 -> 44 8.285709e-03 8.887793e-04 2.537021e-04 8.337102e-03 2.106018e-02 2.259052e-03 6.448465e-04 2.119080e-02 < Transition dipole moment: 14 -> 45 8.197988e-04 3.116471e-04 1.969396e-04 8.988766e-04 2.083721e-03 7.921280e-04 5.005707e-04 2.284717e-03 < Transition dipole moment: 14 -> 46 5.247903e-04 1.833014e-04 -8.901425e-05 5.629634e-04 1.333884e-03 4.659057e-04 -2.262517e-04 1.430911e-03 < Transition dipole moment: 14 -> 47 4.938162e-04 2.289636e-04 8.258300e-06 5.443776e-04 1.255156e-03 5.819675e-04 2.099051e-05 1.383670e-03 < Transition dipole moment: 14 -> 48 -1.498716e-04 -3.042854e-04 8.192244e-05 3.489447e-04 -3.809357e-04 -7.734164e-04 2.082261e-04 8.869290e-04 < Transition dipole moment: 14 -> 49 2.400650e-03 1.817856e-04 2.477780e-04 2.420240e-03 6.101845e-03 4.620529e-04 6.297890e-04 6.151637e-03 < Transition dipole moment: 15 -> 16 6.443669e-02 1.060925e-02 -4.275862e-03 6.544407e-02 1.637818e-01 2.696603e-02 -1.086816e-02 1.663423e-01 < Transition dipole moment: 15 -> 17 6.397301e-02 7.046599e-04 -1.880511e-03 6.400453e-02 1.626032e-01 1.791067e-03 -4.779782e-03 1.626833e-01 < Transition dipole moment: 15 -> 18 1.673015e-01 3.128863e-02 -1.460523e-02 1.708277e-01 4.252382e-01 7.952779e-02 -3.712279e-02 4.342007e-01 < Transition dipole moment: 15 -> 19 2.762305e-02 3.951094e-03 -9.439284e-04 2.792015e-02 7.021080e-02 1.004268e-02 -2.399227e-03 7.096597e-02 < Transition dipole moment: 15 -> 20 -1.272025e-02 -8.111595e-03 2.139217e-03 1.523742e-02 -3.233165e-02 -2.061762e-02 5.437348e-03 3.872966e-02 < Transition dipole moment: 15 -> 21 -1.562842e-02 -2.822559e-03 7.357168e-04 1.589829e-02 -3.972349e-02 -7.174232e-03 1.870006e-03 4.040943e-02 < Transition dipole moment: 15 -> 22 3.039806e-03 5.748953e-04 -1.726786e-04 3.098506e-03 7.726417e-03 1.461238e-03 -4.389052e-04 7.875619e-03 < Transition dipole moment: 15 -> 23 -7.801809e-02 -1.225423e-02 -3.787984e-04 7.897552e-02 -1.983022e-01 -3.114716e-02 -9.628097e-04 2.007358e-01 < Transition dipole moment: 15 -> 24 -4.671642e-03 1.391871e-04 -3.670921e-04 4.688110e-03 -1.187413e-02 3.537784e-04 -9.330552e-04 1.191599e-02 < Transition dipole moment: 15 -> 25 6.250660e-03 1.074579e-03 -8.446770e-06 6.342361e-03 1.588760e-02 2.731308e-03 -2.146955e-05 1.612068e-02 < Transition dipole moment: 15 -> 26 1.073568e-02 -7.829339e-04 -2.638163e-04 1.076742e-02 2.728739e-02 -1.990020e-03 -6.705542e-04 2.736807e-02 < Transition dipole moment: 15 -> 27 -1.839899e-03 -9.209998e-04 5.937098e-04 2.141486e-03 -4.676558e-03 -2.340948e-03 1.509060e-03 5.443114e-03 < Transition dipole moment: 15 -> 28 -1.716377e-03 -1.150416e-04 5.343696e-04 1.801315e-03 -4.362595e-03 -2.924068e-04 1.358232e-03 4.578486e-03 < Transition dipole moment: 15 -> 29 -2.158909e-03 -2.592468e-03 8.134452e-05 3.374670e-03 -5.487401e-03 -6.589398e-03 2.067572e-04 8.577557e-03 < Transition dipole moment: 15 -> 30 -3.842329e-03 -1.156908e-03 1.152081e-04 4.014374e-03 -9.766227e-03 -2.940567e-03 2.928298e-04 1.020352e-02 < Transition dipole moment: 15 -> 31 1.411994e-02 3.768753e-04 -3.570629e-04 1.412948e-02 3.588932e-02 9.579216e-04 -9.075637e-04 3.591358e-02 < Transition dipole moment: 15 -> 32 -5.746537e-04 4.333597e-04 -2.965021e-05 7.203517e-04 -1.460624e-03 1.101491e-03 -7.536332e-05 1.830952e-03 < Transition dipole moment: 15 -> 33 1.308020e-02 2.115888e-03 -6.280166e-04 1.326510e-02 3.324655e-02 5.378053e-03 -1.596259e-03 3.371653e-02 < Transition dipole moment: 15 -> 34 -7.793182e-04 -1.050325e-04 1.132931e-04 7.944835e-04 -1.980830e-03 -2.669661e-04 2.879625e-04 2.019376e-03 < Transition dipole moment: 15 -> 35 1.382654e-03 -2.430184e-04 -1.659907e-04 1.413628e-03 3.514357e-03 -6.176914e-04 -4.219064e-04 3.593084e-03 < Transition dipole moment: 15 -> 36 3.460359e-03 3.273938e-05 -1.052247e-04 3.462113e-03 8.795357e-03 8.321523e-05 -2.674545e-04 8.799816e-03 < Transition dipole moment: 15 -> 37 -7.477305e-04 1.111529e-04 1.229580e-04 7.658816e-04 -1.900542e-03 2.825225e-04 3.125283e-04 1.946677e-03 < Transition dipole moment: 15 -> 38 8.346977e-03 1.443686e-03 3.470192e-04 8.478011e-03 2.121590e-02 3.669485e-03 8.820350e-04 2.154896e-02 < Transition dipole moment: 15 -> 39 3.537050e-03 1.279532e-03 -6.002892e-05 3.761852e-03 8.990286e-03 3.252246e-03 -1.525783e-04 9.561675e-03 < Transition dipole moment: 15 -> 40 1.905231e-03 -7.006522e-04 1.096057e-04 2.032936e-03 4.842614e-03 -1.780881e-03 2.785900e-04 5.167210e-03 < Transition dipole moment: 15 -> 41 4.859309e-04 1.409563e-05 6.057022e-06 4.861730e-04 1.235113e-03 3.582752e-05 1.539542e-05 1.235729e-03 < Transition dipole moment: 15 -> 42 -1.982018e-03 -8.202969e-06 4.166327e-05 1.982473e-03 -5.037788e-03 -2.084987e-05 1.058975e-04 5.038944e-03 < Transition dipole moment: 15 -> 43 -6.262859e-04 5.579041e-05 7.252942e-05 6.329353e-04 -1.591860e-03 1.418051e-04 1.843514e-04 1.608761e-03 < Transition dipole moment: 15 -> 44 1.284787e-03 -3.360366e-05 -7.362297e-05 1.287333e-03 3.265602e-03 -8.541201e-05 -1.871310e-04 3.272074e-03 < Transition dipole moment: 15 -> 45 -2.423330e-03 -5.360537e-04 -1.681667e-04 2.487602e-03 -6.159492e-03 -1.362513e-03 -4.274371e-04 6.322855e-03 < Transition dipole moment: 15 -> 46 3.547429e-03 6.464503e-04 -3.942826e-05 3.606065e-03 9.016668e-03 1.643113e-03 -1.002167e-04 9.165706e-03 < Transition dipole moment: 15 -> 47 -5.647257e-04 -1.514102e-04 -8.389384e-06 5.847311e-04 -1.435390e-03 -3.848465e-04 -2.132369e-05 1.486239e-03 < Transition dipole moment: 15 -> 48 -2.464545e-04 -1.432934e-04 2.865806e-05 2.865207e-04 -6.264249e-04 -3.642155e-04 7.284154e-05 7.282630e-04 < Transition dipole moment: 15 -> 49 -5.199045e-04 3.885984e-06 2.786964e-05 5.206654e-04 -1.321466e-03 9.877187e-06 7.083758e-05 1.323400e-03 < Transition dipole moment: 16 -> 17 -2.493340e-01 4.845928e-02 -4.318237e-04 2.539998e-01 -6.337438e-01 1.231712e-01 -1.097587e-03 6.456033e-01 < Transition dipole moment: 16 -> 18 4.319411e-02 7.706674e-03 -1.367826e-03 4.389755e-02 1.097885e-01 1.958842e-02 -3.476669e-03 1.115765e-01 < Transition dipole moment: 16 -> 19 -9.286660e-03 6.576653e-04 -3.557855e-03 9.966590e-03 -2.360434e-02 1.671619e-03 -9.043168e-03 2.533255e-02 < Transition dipole moment: 16 -> 20 -1.879985e-01 2.796915e-02 -4.810145e-03 1.901285e-01 -4.778445e-01 7.109051e-02 -1.222617e-02 4.832584e-01 < Transition dipole moment: 16 -> 21 -5.088769e-04 -1.524238e-03 1.936558e-05 1.607057e-03 -1.293436e-03 -3.874228e-03 4.922240e-05 4.084733e-03 < Transition dipole moment: 16 -> 22 3.900815e-03 -6.265671e-04 1.275102e-03 4.151485e-03 9.914884e-03 -1.592575e-03 3.240988e-03 1.055202e-02 < Transition dipole moment: 16 -> 23 -1.084665e-02 -3.373594e-04 2.541902e-04 1.085488e-02 -2.756945e-02 -8.574823e-04 6.460872e-04 2.759035e-02 < Transition dipole moment: 16 -> 24 6.518518e-02 -4.419426e-03 4.005786e-03 6.545751e-02 1.656842e-01 -1.123306e-02 1.018169e-02 1.663764e-01 < Transition dipole moment: 16 -> 25 -3.905585e-02 -7.320006e-03 2.144393e-04 3.973648e-02 -9.927009e-02 -1.860560e-02 5.450505e-04 1.010001e-01 < Transition dipole moment: 16 -> 26 3.475210e-03 -9.293497e-04 -1.354225e-04 3.599877e-03 8.833106e-03 -2.362172e-03 -3.442098e-04 9.149978e-03 < Transition dipole moment: 16 -> 27 -3.376820e-03 1.480015e-03 -4.424234e-06 3.686920e-03 -8.583021e-03 3.761824e-03 -1.124528e-05 9.371217e-03 < Transition dipole moment: 16 -> 28 -3.895275e-03 -4.825785e-03 -1.251510e-03 6.326741e-03 -9.900805e-03 -1.226592e-02 -3.181021e-03 1.608097e-02 < Transition dipole moment: 16 -> 29 -2.411619e-03 7.881144e-04 3.011793e-04 2.554945e-03 -6.129726e-03 2.003187e-03 7.655215e-04 6.494023e-03 < Transition dipole moment: 16 -> 30 2.039764e-03 5.813128e-03 -7.945771e-04 6.211638e-03 5.184565e-03 1.477550e-02 -2.019614e-03 1.578841e-02 < Transition dipole moment: 16 -> 31 -1.629074e-03 -1.206985e-03 -2.604973e-04 2.044152e-03 -4.140694e-03 -3.067852e-03 -6.621182e-04 5.195716e-03 < Transition dipole moment: 16 -> 32 5.342285e-03 -1.149482e-03 3.741893e-05 5.464680e-03 1.357874e-02 -2.921693e-03 9.510945e-05 1.388983e-02 < Transition dipole moment: 16 -> 33 -1.677505e-03 7.812856e-04 -1.009197e-04 1.853272e-03 -4.263794e-03 1.985830e-03 -2.565123e-04 4.710548e-03 < Transition dipole moment: 16 -> 34 4.772338e-04 1.119434e-04 -8.966833e-04 1.021922e-03 1.213008e-03 2.845317e-04 -2.279142e-03 2.597467e-03 < Transition dipole moment: 16 -> 35 -9.167680e-03 3.731774e-04 9.346535e-05 9.175748e-03 -2.330192e-02 9.485225e-04 2.375653e-04 2.332243e-02 < Transition dipole moment: 16 -> 36 -5.742955e-03 1.831289e-03 2.031003e-04 6.031285e-03 -1.459714e-02 4.654674e-03 5.162295e-04 1.533000e-02 < Transition dipole moment: 16 -> 37 1.185492e-02 1.581168e-03 -2.045308e-04 1.196165e-02 3.013221e-02 4.018928e-03 -5.198655e-04 3.040349e-02 < Transition dipole moment: 16 -> 38 -5.205349e-04 3.229570e-05 5.232728e-05 5.241543e-04 -1.323068e-03 8.208751e-05 1.330027e-04 1.332268e-03 < Transition dipole moment: 16 -> 39 6.635948e-04 7.449206e-05 2.038194e-05 6.680737e-04 1.686690e-03 1.893400e-04 5.180575e-05 1.698074e-03 < Transition dipole moment: 16 -> 40 -1.707006e-02 3.254213e-03 -2.934849e-04 1.737996e-02 -4.338777e-02 8.271387e-03 -7.459644e-04 4.417546e-02 < Transition dipole moment: 16 -> 41 -1.482984e-02 3.114142e-03 3.970423e-04 1.515849e-02 -3.769371e-02 7.915362e-03 1.009181e-03 3.852904e-02 < Transition dipole moment: 16 -> 42 5.036422e-03 -8.780962e-04 -9.398284e-05 5.113260e-03 1.280131e-02 -2.231898e-03 -2.388806e-04 1.299661e-02 < Transition dipole moment: 16 -> 43 6.796945e-03 4.762713e-04 -1.514206e-04 6.815293e-03 1.727611e-02 1.210561e-03 -3.848728e-04 1.732275e-02 < Transition dipole moment: 16 -> 44 -1.024575e-03 1.303610e-03 3.716175e-04 1.699191e-03 -2.604211e-03 3.313446e-03 9.445576e-04 4.318915e-03 < Transition dipole moment: 16 -> 45 -1.194390e-05 -9.142096e-05 -4.377765e-05 1.020634e-04 -3.035838e-05 -2.323689e-04 -1.112717e-04 2.594193e-04 < Transition dipole moment: 16 -> 46 8.826323e-04 6.707393e-05 3.408206e-05 8.858331e-04 2.243428e-03 1.704849e-04 8.662798e-05 2.251564e-03 < Transition dipole moment: 16 -> 47 2.916909e-03 2.824896e-04 1.649540e-04 2.935195e-03 7.414045e-03 7.180170e-04 4.192712e-04 7.460523e-03 < Transition dipole moment: 16 -> 48 -3.879443e-03 1.339670e-05 -2.003190e-04 3.884635e-03 -9.860563e-03 3.405102e-05 -5.091602e-04 9.873758e-03 < Transition dipole moment: 16 -> 49 4.085379e-03 5.520033e-05 1.002817e-05 4.085764e-03 1.038400e-02 1.403053e-04 2.548907e-05 1.038498e-02 < Transition dipole moment: 17 -> 18 3.764482e-02 1.122025e-03 -5.355735e-04 3.766535e-02 9.568361e-02 2.851904e-03 -1.361292e-03 9.573579e-02 < Transition dipole moment: 17 -> 19 1.331150e-01 -1.387770e-02 -1.612080e-03 1.338461e-01 3.383446e-01 -3.527359e-02 -4.097501e-03 3.402030e-01 < Transition dipole moment: 17 -> 20 1.619039e-02 -1.828241e-02 6.581257e-03 2.529206e-02 4.115187e-02 -4.646927e-02 1.672789e-02 6.428601e-02 < Transition dipole moment: 17 -> 21 -4.662755e-04 -1.431667e-03 -2.825590e-05 1.505948e-03 -1.185154e-03 -3.638934e-03 -7.181934e-05 3.827739e-03 < Transition dipole moment: 17 -> 22 -8.251188e-03 3.385538e-03 9.384770e-04 8.967982e-03 -2.097243e-02 8.605181e-03 2.385371e-03 2.279434e-02 < Transition dipole moment: 17 -> 23 -2.901847e-04 -3.072073e-04 5.690296e-04 7.087864e-04 -7.375761e-04 -7.808431e-04 1.446329e-03 1.801556e-03 < Transition dipole moment: 17 -> 24 -3.796062e-02 7.398636e-03 -5.323646e-03 3.903959e-02 -9.648629e-02 1.880546e-02 -1.353136e-02 9.922877e-02 < Transition dipole moment: 17 -> 25 -3.782210e-02 -3.526874e-03 -9.467324e-04 3.799798e-02 -9.613422e-02 -8.964420e-03 -2.406354e-03 9.658126e-02 < Transition dipole moment: 17 -> 26 -5.570447e-03 -2.911362e-04 -4.229311e-04 5.594061e-03 -1.415867e-02 -7.399945e-04 -1.074984e-03 1.421869e-02 < Transition dipole moment: 17 -> 27 1.509446e-03 9.566814e-04 2.489593e-04 1.804341e-03 3.836631e-03 2.431642e-03 6.327916e-04 4.586179e-03 < Transition dipole moment: 17 -> 28 1.786661e-03 -1.071074e-03 -1.013312e-03 2.316497e-03 4.541240e-03 -2.722400e-03 -2.575582e-03 5.887948e-03 < Transition dipole moment: 17 -> 29 -5.357338e-03 6.888469e-04 4.715711e-04 5.421988e-03 -1.361700e-02 1.750874e-03 1.198615e-03 1.378132e-02 < Transition dipole moment: 17 -> 30 1.058656e-02 4.499195e-03 -1.977040e-04 1.150465e-02 2.690835e-02 1.143581e-02 -5.025134e-04 2.924191e-02 < Transition dipole moment: 17 -> 31 3.747411e-03 -9.582083e-04 7.458150e-05 3.868696e-03 9.524970e-03 -2.435523e-03 1.895673e-04 9.833247e-03 < Transition dipole moment: 17 -> 32 1.675048e-04 -3.777805e-04 -3.812591e-05 4.150055e-04 4.257548e-04 -9.602225e-04 -9.690642e-05 1.054839e-03 < Transition dipole moment: 17 -> 33 5.802258e-04 3.797192e-04 -1.733477e-05 6.936491e-04 1.474787e-03 9.651501e-04 -4.406060e-05 1.763081e-03 < Transition dipole moment: 17 -> 34 9.748184e-03 -1.473936e-03 -5.928711e-04 9.876795e-03 2.477742e-02 -3.746372e-03 -1.506928e-03 2.510431e-02 < Transition dipole moment: 17 -> 35 8.829061e-04 -1.494479e-03 -1.717581e-04 1.744274e-03 2.244124e-03 -3.798587e-03 -4.365657e-04 4.433503e-03 < Transition dipole moment: 17 -> 36 6.433377e-03 1.007252e-03 3.009842e-04 6.518703e-03 1.635202e-02 2.560181e-03 7.650257e-04 1.656889e-02 < Transition dipole moment: 17 -> 37 1.262007e-02 1.642619e-03 4.777008e-04 1.273548e-02 3.207702e-02 4.175121e-03 1.214194e-03 3.237037e-02 < Transition dipole moment: 17 -> 38 -4.087015e-04 1.884241e-04 -2.218427e-07 4.500451e-04 -1.038816e-03 4.789264e-04 -5.638680e-07 1.143901e-03 < Transition dipole moment: 17 -> 39 -3.286450e-04 2.363140e-04 -3.189748e-05 4.060410e-04 -8.353324e-04 6.006504e-04 -8.107533e-05 1.032053e-03 < Transition dipole moment: 17 -> 40 -1.382777e-02 2.195742e-03 -1.025950e-05 1.400102e-02 -3.514670e-02 5.581021e-03 -2.607705e-05 3.558706e-02 < Transition dipole moment: 17 -> 41 1.893243e-02 -2.488674e-03 -6.666145e-04 1.910693e-02 4.812145e-02 -6.325579e-03 -1.694365e-03 4.856499e-02 < Transition dipole moment: 17 -> 42 -1.510834e-03 -6.219706e-04 -1.224040e-04 1.638429e-03 -3.840159e-03 -1.580892e-03 -3.111201e-04 4.164473e-03 < Transition dipole moment: 17 -> 43 6.283552e-03 8.686026e-04 2.391251e-04 6.347809e-03 1.597120e-02 2.207768e-03 6.077954e-04 1.613452e-02 < Transition dipole moment: 17 -> 44 3.871680e-03 1.002371e-03 3.814705e-04 4.017484e-03 9.840831e-03 2.547773e-03 9.696015e-04 1.021143e-02 < Transition dipole moment: 17 -> 45 -3.158948e-04 -1.217093e-04 -3.160175e-05 3.400020e-04 -8.029246e-04 -3.093542e-04 -8.032365e-05 8.641990e-04 < Transition dipole moment: 17 -> 46 9.224781e-05 1.303087e-04 7.742387e-06 1.598435e-04 2.344706e-04 3.312117e-04 1.967919e-05 4.062818e-04 < Transition dipole moment: 17 -> 47 -1.496863e-05 6.077198e-04 3.639160e-05 6.089924e-04 -3.804647e-05 1.544670e-03 9.249824e-05 1.547905e-03 < Transition dipole moment: 17 -> 48 2.770354e-03 -5.258700e-04 3.238164e-04 2.838354e-03 7.041538e-03 -1.336629e-03 8.230593e-04 7.214379e-03 < Transition dipole moment: 17 -> 49 1.985885e-03 3.934127e-04 2.714259e-05 2.024660e-03 5.047617e-03 9.999555e-04 6.898960e-05 5.146174e-03 < Transition dipole moment: 18 -> 19 3.616760e-02 7.337551e-04 -6.597327e-04 3.618105e-02 9.192888e-02 1.865020e-03 -1.676874e-03 9.196308e-02 < Transition dipole moment: 18 -> 20 -5.807231e-03 -3.978503e-03 8.186277e-04 7.086788e-03 -1.476051e-02 -1.011235e-02 2.080745e-03 1.801282e-02 < Transition dipole moment: 18 -> 21 -2.704896e-02 -3.465143e-03 -1.343282e-04 2.727034e-02 -6.875162e-02 -8.807517e-03 -3.414283e-04 6.931431e-02 < Transition dipole moment: 18 -> 22 -2.057514e-03 3.177792e-04 -3.711913e-05 2.082240e-03 -5.229679e-03 8.077143e-04 -9.434743e-05 5.292527e-03 < Transition dipole moment: 18 -> 23 5.131377e-02 7.650287e-03 4.104006e-03 5.204299e-02 1.304266e-01 1.944509e-02 1.043135e-02 1.322801e-01 < Transition dipole moment: 18 -> 24 6.244035e-03 8.041703e-04 6.530966e-04 6.329391e-03 1.587076e-02 2.043997e-03 1.660006e-03 1.608771e-02 < Transition dipole moment: 18 -> 25 1.283580e-03 -2.707273e-04 -1.305464e-04 1.318300e-03 3.262536e-03 -6.881202e-04 -3.318159e-04 3.350784e-03 < Transition dipole moment: 18 -> 26 6.072821e-03 6.475538e-05 2.450418e-03 6.548885e-03 1.543558e-02 1.645918e-04 6.228343e-03 1.664561e-02 < Transition dipole moment: 18 -> 27 -1.343145e-02 -6.672219e-03 6.882628e-04 1.501320e-02 -3.413936e-02 -1.695909e-02 1.749390e-03 3.815975e-02 < Transition dipole moment: 18 -> 28 -1.349513e-02 1.182294e-04 4.284097e-04 1.350244e-02 -3.430120e-02 3.005092e-04 1.088909e-03 3.431980e-02 < Transition dipole moment: 18 -> 29 -1.431121e-02 1.470347e-03 6.854289e-04 1.440286e-02 -3.637547e-02 3.737250e-03 1.742187e-03 3.660843e-02 < Transition dipole moment: 18 -> 30 -3.446391e-03 -5.606904e-04 2.763787e-04 3.502623e-03 -8.759854e-03 -1.425133e-03 7.024846e-04 8.902783e-03 < Transition dipole moment: 18 -> 31 -1.713997e-02 -2.025903e-04 -2.130738e-04 1.714249e-02 -4.356547e-02 -5.149332e-04 -5.415798e-04 4.357187e-02 < Transition dipole moment: 18 -> 32 -4.006666e-03 -1.803937e-04 -1.177022e-04 4.012452e-03 -1.018393e-02 -4.585151e-04 -2.991693e-04 1.019864e-02 < Transition dipole moment: 18 -> 33 1.156426e-02 1.745918e-03 1.159780e-05 1.169532e-02 2.939343e-02 4.437682e-03 2.947867e-05 2.972655e-02 < Transition dipole moment: 18 -> 34 2.265657e-03 2.667222e-04 1.475815e-04 2.286072e-03 5.758727e-03 6.779404e-04 3.751148e-04 5.810616e-03 < Transition dipole moment: 18 -> 35 1.961760e-03 -1.774144e-05 1.761220e-04 1.969730e-03 4.986298e-03 -4.509426e-05 4.476576e-04 5.006555e-03 < Transition dipole moment: 18 -> 36 3.818103e-03 -1.310733e-04 -1.725239e-04 3.824246e-03 9.704652e-03 -3.331552e-04 -4.385122e-04 9.720265e-03 < Transition dipole moment: 18 -> 37 -2.072122e-03 6.305015e-05 -1.048071e-04 2.075728e-03 -5.266809e-03 1.602575e-04 -2.663931e-04 5.275976e-03 < Transition dipole moment: 18 -> 38 -1.150606e-02 -1.977378e-03 -8.108579e-04 1.170286e-02 -2.924549e-02 -5.025995e-03 -2.060996e-03 2.974570e-02 < Transition dipole moment: 18 -> 39 -1.036204e-02 -2.180888e-03 5.939270e-04 1.060570e-02 -2.633769e-02 -5.543266e-03 1.509612e-03 2.695702e-02 < Transition dipole moment: 18 -> 40 3.776763e-04 -6.120192e-05 -4.369311e-05 3.850898e-04 9.599575e-04 -1.555598e-04 -1.110568e-04 9.788008e-04 < Transition dipole moment: 18 -> 41 7.109556e-04 -3.530192e-04 2.991995e-05 7.943397e-04 1.807069e-03 -8.972854e-04 7.604895e-05 2.019011e-03 < Transition dipole moment: 18 -> 42 -1.943700e-03 1.286953e-04 9.646564e-05 1.950343e-03 -4.940394e-03 3.271108e-04 2.451912e-04 4.957279e-03 < Transition dipole moment: 18 -> 43 -9.814415e-04 7.610564e-05 -2.202042e-05 9.846341e-04 -2.494576e-03 1.934413e-04 -5.597034e-05 2.502691e-03 < Transition dipole moment: 18 -> 44 1.019897e-03 -1.978175e-04 -1.418216e-04 1.048540e-03 2.592321e-03 -5.028020e-04 -3.604746e-04 2.665123e-03 < Transition dipole moment: 18 -> 45 7.008644e-03 1.431755e-03 2.640540e-04 7.158264e-03 1.781420e-02 3.639159e-03 6.711585e-04 1.819450e-02 < Transition dipole moment: 18 -> 46 4.259402e-04 1.872871e-04 6.528505e-04 8.016953e-04 1.082632e-03 4.760364e-04 1.659381e-03 2.037707e-03 < Transition dipole moment: 18 -> 47 -9.103547e-04 -5.464101e-05 -1.409899e-04 9.228269e-04 -2.313891e-03 -1.388836e-04 -3.583606e-04 2.345592e-03 < Transition dipole moment: 18 -> 48 2.252706e-05 2.016425e-04 -1.987996e-06 2.029067e-04 5.725808e-05 5.125243e-04 -5.052984e-06 5.157375e-04 < Transition dipole moment: 18 -> 49 -3.979853e-04 8.922446e-06 -3.673939e-05 3.997771e-04 -1.011578e-03 2.267860e-05 -9.338224e-05 1.016132e-03 < Transition dipole moment: 19 -> 20 4.275793e-02 -2.411229e-02 4.072193e-05 4.908813e-02 1.086798e-01 -6.128734e-02 1.035048e-04 1.247696e-01 < Transition dipole moment: 19 -> 21 -5.229893e-03 4.247209e-04 2.974847e-04 5.255537e-03 -1.329307e-02 1.079533e-03 7.561309e-04 1.335825e-02 < Transition dipole moment: 19 -> 22 1.468676e-02 -3.768874e-03 -2.546429e-03 1.537497e-02 3.733003e-02 -9.579525e-03 -6.472379e-03 3.907928e-02 < Transition dipole moment: 19 -> 23 9.397364e-04 -1.319802e-03 5.523470e-04 1.711745e-03 2.388572e-03 -3.354604e-03 1.403926e-03 4.350822e-03 < Transition dipole moment: 19 -> 24 3.149132e-03 8.702232e-03 -2.289970e-05 9.254534e-03 8.004297e-03 2.211887e-02 -5.820524e-05 2.352268e-02 < Transition dipole moment: 19 -> 25 -1.177432e-01 -1.153733e-02 -6.508855e-04 1.183088e-01 -2.992733e-01 -2.932497e-02 -1.654386e-03 3.007112e-01 < Transition dipole moment: 19 -> 26 -1.119781e-03 -5.456704e-04 -1.323807e-04 1.252673e-03 -2.846199e-03 -1.386956e-03 -3.364783e-04 3.183978e-03 < Transition dipole moment: 19 -> 27 7.266132e-04 1.007263e-03 1.181269e-04 1.247597e-03 1.846867e-03 2.560207e-03 3.002487e-04 3.171076e-03 < Transition dipole moment: 19 -> 28 -8.098926e-03 -1.111360e-02 -4.198799e-03 1.437827e-02 -2.058542e-02 -2.824795e-02 -1.067228e-02 3.654591e-02 < Transition dipole moment: 19 -> 29 -2.497840e-03 2.793024e-03 1.015996e-03 3.882323e-03 -6.348878e-03 7.099160e-03 2.582405e-03 9.867884e-03 < Transition dipole moment: 19 -> 30 3.187424e-02 1.371907e-02 -1.706170e-03 3.474322e-02 8.101626e-02 3.487041e-02 -4.336653e-03 8.830847e-02 < Transition dipole moment: 19 -> 31 -7.255073e-03 -3.252903e-03 -3.337877e-04 7.957944e-03 -1.844056e-02 -8.268058e-03 -8.484039e-04 2.022708e-02 < Transition dipole moment: 19 -> 32 1.199901e-02 -3.493873e-03 -3.839297e-04 1.250323e-02 3.049844e-02 -8.880542e-03 -9.758521e-04 3.178004e-02 < Transition dipole moment: 19 -> 33 -1.581121e-03 5.921421e-04 4.759656e-05 1.689036e-03 -4.018809e-03 1.505076e-03 1.209784e-04 4.293101e-03 < Transition dipole moment: 19 -> 34 -6.786831e-03 1.516119e-03 1.683455e-04 6.956151e-03 -1.725041e-02 3.853591e-03 4.278915e-04 1.768078e-02 < Transition dipole moment: 19 -> 35 1.333152e-02 2.239773e-03 7.616978e-05 1.351858e-02 3.388536e-02 5.692936e-03 1.936043e-04 3.436080e-02 < Transition dipole moment: 19 -> 36 -1.525864e-02 6.380329e-03 2.031718e-03 1.666321e-02 -3.878361e-02 1.621718e-02 5.164114e-03 4.235367e-02 < Transition dipole moment: 19 -> 37 1.730672e-02 -1.939003e-04 4.388500e-05 1.730787e-02 4.398931e-02 -4.928455e-04 1.115446e-04 4.399221e-02 < Transition dipole moment: 19 -> 38 -6.612998e-04 2.963289e-04 8.607452e-05 7.297514e-04 -1.680857e-03 7.531930e-04 2.187796e-04 1.854843e-03 < Transition dipole moment: 19 -> 39 -2.038987e-05 -3.505617e-05 -1.102446e-05 4.202643e-05 -5.182590e-05 -8.910391e-05 -2.802139e-05 1.068205e-04 < Transition dipole moment: 19 -> 40 6.315389e-03 -1.724912e-03 2.266971e-04 6.550637e-03 1.605212e-02 -4.384291e-03 5.762066e-04 1.665006e-02 < Transition dipole moment: 19 -> 41 2.700090e-05 7.067190e-04 4.247810e-05 7.085091e-04 6.862945e-05 1.796301e-03 1.079686e-04 1.800851e-03 < Transition dipole moment: 19 -> 42 1.277097e-02 -2.975189e-03 -8.746953e-04 1.314209e-02 3.246057e-02 -7.562178e-03 -2.223254e-03 3.340386e-02 < Transition dipole moment: 19 -> 43 1.159418e-02 -6.241475e-05 -1.137300e-04 1.159490e-02 2.946946e-02 -1.586425e-04 -2.890729e-04 2.947131e-02 < Transition dipole moment: 19 -> 44 -3.562719e-03 4.169690e-03 1.624204e-03 5.719905e-03 -9.055530e-03 1.059830e-02 4.128315e-03 1.453855e-02 < Transition dipole moment: 19 -> 45 -2.674652e-04 -3.304203e-04 -8.973502e-05 4.344739e-04 -6.798288e-04 -8.398449e-04 -2.280837e-04 1.104323e-03 < Transition dipole moment: 19 -> 46 -9.996641e-05 -1.763110e-04 -9.395007e-05 2.233953e-04 -2.540893e-04 -4.481379e-04 -2.387973e-04 5.678144e-04 < Transition dipole moment: 19 -> 47 2.802347e-05 -3.160328e-04 -1.747274e-04 3.622040e-04 7.122856e-05 -8.032755e-04 -4.441128e-04 9.206309e-04 < Transition dipole moment: 19 -> 48 -6.788217e-04 -7.613872e-04 -5.290519e-05 1.021425e-03 -1.725393e-03 -1.935254e-03 -1.344716e-04 2.596203e-03 < Transition dipole moment: 19 -> 49 3.568445e-03 1.221053e-04 9.447251e-06 3.570546e-03 9.070083e-03 3.103608e-04 2.401252e-05 9.075423e-03 < Transition dipole moment: 20 -> 21 2.743054e-03 -2.511007e-04 -1.105807e-04 2.756742e-03 6.972150e-03 -6.382343e-04 -2.810680e-04 7.006941e-03 < Transition dipole moment: 20 -> 22 -2.398261e-02 1.365584e-03 -5.069313e-04 2.402680e-02 -6.095771e-02 3.470969e-03 -1.288491e-03 6.107005e-02 < Transition dipole moment: 20 -> 23 -1.860101e-03 -3.660368e-04 -1.344392e-04 1.900535e-03 -4.727907e-03 -9.303731e-04 -3.417103e-04 4.830679e-03 < Transition dipole moment: 20 -> 24 4.206955e-03 3.656428e-03 1.445124e-03 5.758152e-03 1.069301e-02 9.293714e-03 3.673139e-03 1.463577e-02 < Transition dipole moment: 20 -> 25 -2.061884e-02 1.941444e-03 -1.327067e-03 2.075251e-02 -5.240787e-02 4.934659e-03 -3.373069e-03 5.274764e-02 < Transition dipole moment: 20 -> 26 -8.351355e-03 -1.679325e-03 -1.809878e-04 8.520447e-03 -2.122703e-02 -4.268419e-03 -4.600253e-04 2.165682e-02 < Transition dipole moment: 20 -> 27 2.227586e-03 2.213734e-04 3.454631e-04 2.265059e-03 5.661960e-03 5.626752e-04 8.780799e-04 5.757206e-03 < Transition dipole moment: 20 -> 28 -2.068380e-02 -4.342387e-03 -1.713177e-04 2.113540e-02 -5.257298e-02 -1.103725e-02 -4.354461e-04 5.372084e-02 < Transition dipole moment: 20 -> 29 1.181174e-02 2.401428e-03 -1.598510e-04 1.205445e-02 3.002246e-02 6.103824e-03 -4.063009e-04 3.063935e-02 < Transition dipole moment: 20 -> 30 -1.261776e-02 2.121895e-04 5.691550e-06 1.261955e-02 -3.207116e-02 5.393320e-04 1.446648e-05 3.207570e-02 < Transition dipole moment: 20 -> 31 -6.505780e-04 -1.016120e-03 7.786048e-05 1.209055e-03 -1.653605e-03 -2.582720e-03 1.979016e-04 3.073111e-03 < Transition dipole moment: 20 -> 32 -1.298547e-02 -5.617468e-04 -6.761224e-06 1.299762e-02 -3.300578e-02 -1.427818e-03 -1.718532e-05 3.303665e-02 < Transition dipole moment: 20 -> 33 2.662906e-03 2.149259e-05 1.119020e-04 2.665343e-03 6.768434e-03 5.462872e-05 2.844267e-04 6.774627e-03 < Transition dipole moment: 20 -> 34 8.308415e-03 -1.004610e-03 2.466084e-05 8.368967e-03 2.111789e-02 -2.553464e-03 6.268162e-05 2.127180e-02 < Transition dipole moment: 20 -> 35 1.099706e-02 2.383449e-04 5.788410e-05 1.099979e-02 2.795174e-02 6.058125e-04 1.471267e-04 2.795869e-02 < Transition dipole moment: 20 -> 36 4.363679e-03 -1.624377e-03 8.727667e-06 4.656219e-03 1.109137e-02 -4.128756e-03 2.218352e-05 1.183493e-02 < Transition dipole moment: 20 -> 37 -2.163593e-03 -1.025693e-03 4.907121e-04 2.444172e-03 -5.499306e-03 -2.607051e-03 1.247266e-03 6.212468e-03 < Transition dipole moment: 20 -> 38 -1.056223e-03 -1.632570e-04 -5.354996e-05 1.070107e-03 -2.684652e-03 -4.149581e-04 -1.361105e-04 2.719940e-03 < Transition dipole moment: 20 -> 39 1.404369e-03 4.963520e-04 -1.423604e-04 1.496290e-03 3.569550e-03 1.261601e-03 -3.618440e-04 3.803190e-03 < Transition dipole moment: 20 -> 40 -6.556559e-03 1.471960e-03 -9.431758e-05 6.720419e-03 -1.666511e-02 3.741350e-03 -2.397314e-04 1.708160e-02 < Transition dipole moment: 20 -> 41 2.081009e-03 -6.462268e-04 4.882851e-04 2.233077e-03 5.289399e-03 -1.642545e-03 1.241097e-03 5.675916e-03 < Transition dipole moment: 20 -> 42 -8.464576e-04 9.259800e-04 4.338304e-06 1.254571e-03 -2.151481e-03 2.353607e-03 1.102687e-05 3.188802e-03 < Transition dipole moment: 20 -> 43 -7.277909e-04 -4.306206e-04 1.627591e-04 8.611644e-04 -1.849860e-03 -1.094529e-03 4.136925e-04 2.188862e-03 < Transition dipole moment: 20 -> 44 3.951738e-04 -8.542971e-04 2.779006e-05 9.416784e-04 1.004432e-03 -2.171407e-03 7.063531e-05 2.393508e-03 < Transition dipole moment: 20 -> 45 2.743155e-04 -3.963686e-05 6.222773e-05 2.840640e-04 6.972406e-04 -1.007469e-04 1.581671e-04 7.220189e-04 < Transition dipole moment: 20 -> 46 1.043588e-03 4.755543e-05 -7.228530e-05 1.047169e-03 2.652537e-03 1.208739e-04 -1.837309e-04 2.661638e-03 < Transition dipole moment: 20 -> 47 2.355988e-03 -7.949861e-04 1.377794e-05 2.486538e-03 5.988325e-03 -2.020653e-03 3.502004e-05 6.320151e-03 < Transition dipole moment: 20 -> 48 -7.639173e-05 1.373624e-03 7.911168e-05 1.378019e-03 -1.941684e-04 3.491405e-03 2.010819e-04 3.502577e-03 < Transition dipole moment: 20 -> 49 -1.298707e-03 -2.669190e-04 -7.144512e-05 1.327777e-03 -3.300986e-03 -6.784405e-04 -1.815954e-04 3.374873e-03 < Transition dipole moment: 21 -> 22 -7.812474e-05 -6.274928e-04 1.396078e-04 6.475655e-04 -1.985733e-04 -1.594928e-03 3.548477e-04 1.645948e-03 < Transition dipole moment: 21 -> 23 9.069654e-03 1.084595e-03 -6.707094e-06 9.134277e-03 2.305277e-02 2.756766e-03 -1.704774e-05 2.321702e-02 < Transition dipole moment: 21 -> 24 1.031209e-03 4.473133e-04 -5.054083e-05 1.125183e-03 2.621073e-03 1.136957e-03 -1.284620e-04 2.859930e-03 < Transition dipole moment: 21 -> 25 -3.622446e-03 -2.504784e-04 -2.335266e-04 3.638597e-03 -9.207340e-03 -6.366528e-04 -5.935655e-04 9.248392e-03 < Transition dipole moment: 21 -> 26 1.187870e-02 4.270793e-03 4.936404e-04 1.263277e-02 3.019266e-02 1.085528e-02 1.254709e-03 3.210931e-02 < Transition dipole moment: 21 -> 27 -6.119072e-03 2.626912e-03 -2.174828e-03 7.005254e-03 -1.555313e-02 6.676945e-03 -5.527863e-03 1.780558e-02 < Transition dipole moment: 21 -> 28 -1.162278e-02 -1.104755e-03 -2.691672e-04 1.167826e-02 -2.954216e-02 -2.808008e-03 -6.841550e-04 2.968319e-02 < Transition dipole moment: 21 -> 29 -1.265924e-02 -6.186993e-04 2.558271e-04 1.267694e-02 -3.217660e-02 -1.572577e-03 6.502477e-04 3.222156e-02 < Transition dipole moment: 21 -> 30 -6.418590e-04 -1.262009e-04 9.445171e-05 6.609318e-04 -1.631443e-03 -3.207706e-04 2.400723e-04 1.679921e-03 < Transition dipole moment: 21 -> 31 1.584774e-02 1.622902e-03 1.438252e-04 1.593127e-02 4.028095e-02 4.125007e-03 3.655673e-04 4.049326e-02 < Transition dipole moment: 21 -> 32 1.062652e-03 -4.126081e-04 4.527473e-06 1.139954e-03 2.700993e-03 -1.048745e-03 1.150769e-05 2.897475e-03 < Transition dipole moment: 21 -> 33 9.783692e-03 6.173775e-04 4.351446e-04 9.812805e-03 2.486767e-02 1.569218e-03 1.106028e-03 2.494167e-02 < Transition dipole moment: 21 -> 34 -7.705595e-05 1.638279e-04 3.818096e-05 1.850270e-04 -1.958567e-04 4.164091e-04 9.704635e-05 4.702918e-04 < Transition dipole moment: 21 -> 35 8.814149e-04 8.454248e-05 1.359046e-04 8.958291e-04 2.240334e-03 2.148856e-04 3.454351e-04 2.276971e-03 < Transition dipole moment: 21 -> 36 -2.985703e-04 1.502321e-04 7.405069e-05 3.423410e-04 -7.588900e-04 3.818519e-04 1.882181e-04 8.701443e-04 < Transition dipole moment: 21 -> 37 -4.400365e-04 -1.296568e-04 -6.995793e-05 4.640443e-04 -1.118461e-03 -3.295547e-04 -1.778153e-04 1.179483e-03 < Transition dipole moment: 21 -> 38 -1.211621e-02 -2.581074e-03 -9.425398e-04 1.242388e-02 -3.079633e-02 -6.560437e-03 -2.395698e-03 3.157836e-02 < Transition dipole moment: 21 -> 39 2.552593e-02 4.492678e-03 -8.533006e-04 2.593232e-02 6.488045e-02 1.141925e-02 -2.168874e-03 6.591340e-02 < Transition dipole moment: 21 -> 40 -9.672143e-04 -2.196690e-04 -1.043161e-05 9.919006e-04 -2.458414e-03 -5.583430e-04 -2.651451e-05 2.521160e-03 < Transition dipole moment: 21 -> 41 1.056901e-03 -4.380742e-04 -1.084038e-04 1.149217e-03 2.686375e-03 -1.113474e-03 -2.755350e-04 2.921020e-03 < Transition dipole moment: 21 -> 42 2.450746e-04 -3.356760e-05 -2.061389e-05 2.482202e-04 6.229176e-04 -8.532035e-05 -5.239529e-05 6.309129e-04 < Transition dipole moment: 21 -> 43 8.421690e-05 -2.552745e-05 -2.163767e-05 9.062189e-05 2.140581e-04 -6.488431e-05 -5.499749e-05 2.303379e-04 < Transition dipole moment: 21 -> 44 -2.141548e-04 5.175415e-05 4.465201e-05 2.247989e-04 -5.443273e-04 1.315460e-04 1.134941e-04 5.713820e-04 < Transition dipole moment: 21 -> 45 2.630361e-03 1.221923e-03 9.565600e-04 3.053997e-03 6.685711e-03 3.105819e-03 2.431334e-03 7.762488e-03 < Transition dipole moment: 21 -> 46 1.184254e-02 2.073302e-03 -2.807326e-04 1.202594e-02 3.010075e-02 5.269809e-03 -7.135513e-04 3.056690e-02 < Transition dipole moment: 21 -> 47 -3.464022e-03 -2.364237e-04 2.400061e-05 3.472164e-03 -8.804667e-03 -6.009292e-04 6.100348e-05 8.825361e-03 < Transition dipole moment: 21 -> 48 3.519339e-04 -1.302883e-04 5.595571e-05 3.794253e-04 8.945268e-04 -3.311600e-04 1.422253e-04 9.644030e-04 < Transition dipole moment: 21 -> 49 8.456731e-05 1.940798e-05 1.680751e-06 8.678205e-05 2.149487e-04 4.933018e-05 4.272045e-06 2.205780e-04 < Transition dipole moment: 22 -> 23 -9.235841e-06 -2.369654e-04 1.775392e-04 2.962399e-04 -2.347517e-05 -6.023060e-04 4.512597e-04 7.529668e-04 < Transition dipole moment: 22 -> 24 7.152260e-03 1.903821e-04 -4.664193e-05 7.154945e-03 1.817924e-02 4.839032e-04 -1.185520e-04 1.818606e-02 < Transition dipole moment: 22 -> 25 -1.666702e-02 -4.175377e-03 -8.181186e-05 1.718226e-02 -4.236334e-02 -1.061275e-02 -2.079450e-04 4.367294e-02 < Transition dipole moment: 22 -> 26 -4.923205e-04 -1.763417e-04 -1.689796e-04 5.495725e-04 -1.251354e-03 -4.482160e-04 -4.295033e-04 1.396874e-03 < Transition dipole moment: 22 -> 27 4.217019e-03 1.662885e-03 -2.968696e-04 4.542749e-03 1.071860e-02 4.226632e-03 -7.545674e-04 1.154652e-02 < Transition dipole moment: 22 -> 28 -7.515925e-03 -2.098481e-03 5.014214e-04 7.819474e-03 -1.910358e-02 -5.333808e-03 1.274486e-03 1.987512e-02 < Transition dipole moment: 22 -> 29 -5.886049e-05 3.432366e-04 -2.741279e-04 4.431953e-04 -1.496085e-04 8.724206e-04 -6.967639e-04 1.126490e-03 < Transition dipole moment: 22 -> 30 1.792186e-02 1.746440e-03 3.799719e-04 1.801076e-02 4.555283e-02 4.439009e-03 9.657924e-04 4.577879e-02 < Transition dipole moment: 22 -> 31 2.799565e-03 5.601326e-05 1.096732e-04 2.802272e-03 7.115786e-03 1.423715e-04 2.787614e-04 7.122667e-03 < Transition dipole moment: 22 -> 32 -1.646513e-03 3.394258e-04 -4.531326e-05 1.681746e-03 -4.185020e-03 8.627346e-04 -1.151748e-04 4.274572e-03 < Transition dipole moment: 22 -> 33 6.119157e-04 8.143927e-05 -7.667471e-06 6.173589e-04 1.555335e-03 2.069980e-04 -1.948877e-05 1.569170e-03 < Transition dipole moment: 22 -> 34 1.213309e-02 8.840571e-04 3.952543e-04 1.217167e-02 3.083924e-02 2.247049e-03 1.004636e-03 3.093731e-02 < Transition dipole moment: 22 -> 35 5.039021e-03 1.607177e-03 -4.603344e-05 5.289317e-03 1.280792e-02 4.085038e-03 -1.170054e-04 1.344411e-02 < Transition dipole moment: 22 -> 36 3.467161e-03 -2.436197e-04 -1.031737e-04 3.477240e-03 8.812645e-03 -6.192197e-04 -2.622415e-04 8.838264e-03 < Transition dipole moment: 22 -> 37 -2.312086e-03 -3.663731e-04 3.228742e-05 2.341156e-03 -5.876737e-03 -9.312276e-04 8.206644e-05 5.950626e-03 < Transition dipole moment: 22 -> 38 -2.231567e-03 -7.715370e-04 -4.600706e-05 2.361626e-03 -5.672079e-03 -1.961052e-03 -1.169383e-04 6.002656e-03 < Transition dipole moment: 22 -> 39 -3.464449e-05 -1.823721e-04 4.960914e-05 1.921481e-04 -8.805752e-05 -4.635438e-04 1.260939e-04 4.883919e-04 < Transition dipole moment: 22 -> 40 1.951494e-02 -3.408812e-03 1.855230e-03 1.989710e-02 4.960204e-02 -8.664338e-03 4.715525e-03 5.057340e-02 < Transition dipole moment: 22 -> 41 -6.685900e-03 1.268038e-03 3.172973e-04 6.812478e-03 -1.699387e-02 3.223032e-03 8.064896e-04 1.731559e-02 < Transition dipole moment: 22 -> 42 -2.257725e-03 2.528467e-04 1.134507e-05 2.271867e-03 -5.738565e-03 6.426723e-04 2.883631e-05 5.774512e-03 < Transition dipole moment: 22 -> 43 -3.757603e-04 -1.561862e-05 7.381315e-06 3.761572e-04 -9.550876e-04 -3.969859e-05 1.876143e-05 9.560964e-04 < Transition dipole moment: 22 -> 44 9.216662e-04 -4.780254e-05 -5.813449e-05 9.247342e-04 2.342642e-03 -1.215020e-04 -1.477632e-04 2.350440e-03 < Transition dipole moment: 22 -> 45 1.134983e-03 4.434284e-04 5.681294e-05 1.219854e-03 2.884840e-03 1.127083e-03 1.444041e-04 3.100560e-03 < Transition dipole moment: 22 -> 46 1.544356e-03 1.649473e-04 -5.218145e-05 1.554017e-03 3.925363e-03 4.192544e-04 -1.326320e-04 3.949917e-03 < Transition dipole moment: 22 -> 47 4.986040e-03 6.612342e-05 -4.255050e-04 5.004600e-03 1.267325e-02 1.680690e-04 -1.081526e-03 1.272043e-02 < Transition dipole moment: 22 -> 48 5.615984e-03 -9.071993e-04 -4.446614e-05 5.688960e-03 1.427441e-02 -2.305871e-03 -1.130217e-04 1.445990e-02 < Transition dipole moment: 22 -> 49 -4.932932e-05 -6.547509e-05 6.071346e-06 8.220238e-05 -1.253827e-04 -1.664211e-04 1.543183e-05 2.089376e-04 < Transition dipole moment: 23 -> 24 -1.813895e-03 -1.566352e-03 7.314374e-04 2.505728e-03 -4.610462e-03 -3.981271e-03 1.859129e-03 6.368927e-03 < Transition dipole moment: 23 -> 25 5.703979e-03 1.230910e-03 -7.641718e-05 5.835783e-03 1.449807e-02 3.128663e-03 -1.942331e-04 1.483308e-02 < Transition dipole moment: 23 -> 26 -9.622234e-03 -1.493831e-03 -3.269652e-03 1.027178e-02 -2.445729e-02 -3.796940e-03 -8.310627e-03 2.610828e-02 < Transition dipole moment: 23 -> 27 2.638121e-02 6.982181e-03 -4.838309e-04 2.729383e-02 6.705437e-02 1.774694e-02 -1.229776e-03 6.937402e-02 < Transition dipole moment: 23 -> 28 4.936250e-04 -2.138452e-03 4.105803e-04 2.232761e-03 1.254670e-03 -5.435404e-03 1.043591e-03 5.675112e-03 < Transition dipole moment: 23 -> 29 1.122874e-02 -4.210292e-03 1.099476e-04 1.199263e-02 2.854061e-02 -1.070150e-02 2.794590e-04 3.048223e-02 < Transition dipole moment: 23 -> 30 -4.597508e-03 -1.379987e-03 -4.430630e-05 4.800355e-03 -1.168570e-02 -3.507578e-03 -1.126154e-04 1.220129e-02 < Transition dipole moment: 23 -> 31 3.670396e-02 5.130253e-03 -3.367751e-05 3.706078e-02 9.329217e-02 1.303981e-02 -8.559971e-05 9.419911e-02 < Transition dipole moment: 23 -> 32 -8.800349e-04 -4.848807e-04 3.321382e-04 1.058247e-03 -2.236826e-03 -1.232444e-03 8.442113e-04 2.689796e-03 < Transition dipole moment: 23 -> 33 9.031173e-05 6.738797e-05 -5.563834e-05 1.256701e-04 2.295496e-04 1.712832e-04 -1.414186e-04 3.194216e-04 < Transition dipole moment: 23 -> 34 -9.889750e-04 -6.946337e-05 -1.263257e-04 9.994273e-04 -2.513724e-03 -1.765583e-04 -3.210880e-04 2.540291e-03 < Transition dipole moment: 23 -> 35 -1.155372e-03 -2.787770e-04 -5.331361e-05 1.189724e-03 -2.936664e-03 -7.085805e-04 -1.355097e-04 3.023978e-03 < Transition dipole moment: 23 -> 36 2.927342e-04 8.289404e-05 -9.736253e-05 3.194436e-04 7.440562e-04 2.106957e-04 -2.474709e-04 8.119447e-04 < Transition dipole moment: 23 -> 37 2.068941e-04 1.139992e-05 1.003663e-04 2.302358e-04 5.258724e-04 2.897572e-05 2.551057e-04 5.852010e-04 < Transition dipole moment: 23 -> 38 1.847173e-02 3.110172e-03 1.149940e-03 1.876700e-02 4.695046e-02 7.905271e-03 2.922856e-03 4.770097e-02 < Transition dipole moment: 23 -> 39 2.697294e-02 5.288460e-03 -8.647292e-04 2.750009e-02 6.855838e-02 1.344193e-02 -2.197923e-03 6.989827e-02 < Transition dipole moment: 23 -> 40 3.361908e-04 -9.687436e-05 1.054596e-04 3.654184e-04 8.545119e-04 -2.462301e-04 2.680515e-04 9.288011e-04 < Transition dipole moment: 23 -> 41 -1.429052e-03 6.245402e-04 1.270446e-04 1.564730e-03 -3.632289e-03 1.587423e-03 3.229151e-04 3.977149e-03 < Transition dipole moment: 23 -> 42 -2.947839e-04 -5.070421e-05 1.907949e-05 2.997207e-04 -7.492662e-04 -1.288773e-04 4.849523e-05 7.618142e-04 < Transition dipole moment: 23 -> 43 -1.654241e-04 -5.770603e-05 2.200898e-05 1.765772e-04 -4.204662e-04 -1.466741e-04 5.594126e-05 4.488146e-04 < Transition dipole moment: 23 -> 44 2.303289e-05 -4.187815e-05 -2.830245e-05 5.554568e-05 5.854379e-05 -1.064437e-04 -7.193767e-05 1.411831e-04 < Transition dipole moment: 23 -> 45 -1.094718e-02 -2.177308e-03 -3.309621e-04 1.116651e-02 -2.782496e-02 -5.534167e-03 -8.412220e-04 2.838244e-02 < Transition dipole moment: 23 -> 46 6.774484e-03 8.247087e-04 -8.859693e-04 6.881767e-03 1.721902e-02 2.096201e-03 -2.251910e-03 1.749171e-02 < Transition dipole moment: 23 -> 47 -4.264851e-05 -3.117483e-04 1.906481e-04 3.679030e-04 -1.084017e-04 -7.923853e-04 4.845793e-04 9.351163e-04 < Transition dipole moment: 23 -> 48 -6.755940e-04 -1.004175e-04 4.095974e-06 6.830284e-04 -1.717189e-03 -2.552358e-04 1.041093e-05 1.736085e-03 < Transition dipole moment: 23 -> 49 -1.747800e-04 -4.130829e-05 2.657907e-06 1.796148e-04 -4.442465e-04 -1.049952e-04 6.755728e-06 4.565354e-04 < Transition dipole moment: 24 -> 25 1.049229e-02 3.075362e-03 1.141473e-03 1.099313e-02 2.666873e-02 7.816793e-03 2.901336e-03 2.794175e-02 < Transition dipole moment: 24 -> 26 1.230325e-02 2.652631e-03 -3.322145e-04 1.259034e-02 3.127174e-02 6.742318e-03 -8.444052e-04 3.200147e-02 < Transition dipole moment: 24 -> 27 -3.316568e-03 3.847170e-04 -4.434561e-04 3.368128e-03 -8.429876e-03 9.778532e-04 -1.127153e-03 8.560928e-03 < Transition dipole moment: 24 -> 28 4.367276e-02 3.245173e-03 -6.062494e-04 4.379736e-02 1.110051e-01 8.248408e-03 -1.540932e-03 1.113218e-01 < Transition dipole moment: 24 -> 29 -2.213410e-02 -2.479680e-03 -1.092806e-04 2.227283e-02 -5.625928e-02 -6.302718e-03 -2.777635e-04 5.661190e-02 < Transition dipole moment: 24 -> 30 3.936599e-03 1.340244e-03 2.111900e-03 4.664031e-03 1.000584e-02 3.406562e-03 5.367915e-03 1.185479e-02 < Transition dipole moment: 24 -> 31 7.610490e-03 5.029775e-04 5.294092e-05 7.627277e-03 1.934394e-02 1.278442e-03 1.345624e-04 1.938661e-02 < Transition dipole moment: 24 -> 32 8.977348e-03 5.721064e-03 -1.163291e-04 1.064598e-02 2.281815e-02 1.454150e-02 -2.956791e-04 2.705939e-02 < Transition dipole moment: 24 -> 33 -2.179341e-03 -1.204617e-03 -8.424083e-05 2.491531e-03 -5.539333e-03 -3.061832e-03 -2.141189e-04 6.332840e-03 < Transition dipole moment: 24 -> 34 8.813542e-04 -1.503299e-03 7.154604e-05 1.744079e-03 2.240179e-03 -3.821006e-03 1.818519e-04 4.433008e-03 < Transition dipole moment: 24 -> 35 8.656272e-03 -4.300509e-03 -3.315075e-04 9.671366e-03 2.200205e-02 -1.093081e-02 -8.426081e-04 2.458217e-02 < Transition dipole moment: 24 -> 36 -2.784748e-03 -1.530132e-03 5.249586e-05 3.177873e-03 -7.078124e-03 -3.889208e-03 1.334312e-04 8.077349e-03 < Transition dipole moment: 24 -> 37 -5.349655e-03 2.662948e-03 -1.873663e-04 5.978730e-03 -1.359747e-02 6.768539e-03 -4.762378e-04 1.519642e-02 < Transition dipole moment: 24 -> 38 4.577419e-03 8.560202e-04 1.123507e-04 4.658128e-03 1.163464e-02 2.175787e-03 2.855671e-04 1.183978e-02 < Transition dipole moment: 24 -> 39 5.415835e-04 6.092302e-05 2.110973e-05 5.454081e-04 1.376568e-03 1.548509e-04 5.365560e-05 1.386289e-03 < Transition dipole moment: 24 -> 40 1.142849e-02 -1.866216e-03 5.346757e-04 1.159219e-02 2.904832e-02 -4.743448e-03 1.359010e-03 2.946442e-02 < Transition dipole moment: 24 -> 41 1.228880e-02 -1.982342e-03 -2.041945e-03 1.261403e-02 3.123501e-02 -5.038611e-03 -5.190108e-03 3.206167e-02 < Transition dipole moment: 24 -> 42 3.559837e-04 4.252517e-04 -2.645954e-05 5.552149e-04 9.048206e-04 1.080882e-03 -6.725345e-05 1.411216e-03 < Transition dipole moment: 24 -> 43 -2.150364e-03 8.079255e-04 -1.048038e-04 2.299520e-03 -5.465680e-03 2.053542e-03 -2.663846e-04 5.844797e-03 < Transition dipole moment: 24 -> 44 -5.500829e-04 -1.206814e-04 -2.247416e-05 5.636136e-04 -1.398172e-03 -3.067415e-04 -5.712363e-05 1.432563e-03 < Transition dipole moment: 24 -> 45 -2.214445e-03 -3.146807e-04 -1.084292e-04 2.239318e-03 -5.628559e-03 -7.998386e-04 -2.755997e-04 5.691781e-03 < Transition dipole moment: 24 -> 46 -1.485883e-03 -6.097114e-06 -5.251974e-05 1.486823e-03 -3.776738e-03 -1.549732e-05 -1.334919e-04 3.779129e-03 < Transition dipole moment: 24 -> 47 -5.260948e-03 1.273858e-03 -1.133245e-04 5.414160e-03 -1.337200e-02 3.237826e-03 -2.880421e-04 1.376143e-02 < Transition dipole moment: 24 -> 48 5.843386e-03 -2.278777e-03 5.086730e-04 6.292593e-03 1.485241e-02 -5.792074e-03 1.292918e-03 1.599418e-02 < Transition dipole moment: 24 -> 49 -1.117398e-03 4.370854e-04 -2.556873e-05 1.200115e-03 -2.840142e-03 1.110961e-03 -6.498924e-05 3.050388e-03 < Transition dipole moment: 25 -> 26 -3.216169e-02 -9.365136e-03 -3.753342e-04 3.349957e-02 -8.174688e-02 -2.380380e-02 -9.540045e-04 8.514743e-02 < Transition dipole moment: 25 -> 27 3.041019e-02 3.184866e-03 1.203654e-03 3.060020e-02 7.729502e-02 8.095123e-03 3.059385e-03 7.777796e-02 < Transition dipole moment: 25 -> 28 -1.878195e-01 -6.396300e-02 -4.622723e-03 1.984661e-01 -4.773897e-01 -1.625778e-01 -1.174979e-02 5.044507e-01 < Transition dipole moment: 25 -> 29 8.075652e-02 2.495990e-02 -2.260856e-04 8.452611e-02 2.052626e-01 6.344175e-02 -5.746524e-04 2.148440e-01 < Transition dipole moment: 25 -> 30 -7.470332e-02 6.613095e-03 6.916922e-03 7.531377e-02 -1.898769e-01 1.680881e-02 1.758107e-02 1.914285e-01 < Transition dipole moment: 25 -> 31 -1.792235e-02 -1.066911e-03 -2.416563e-03 1.811598e-02 -4.555408e-02 -2.711818e-03 -6.142292e-03 4.604623e-02 < Transition dipole moment: 25 -> 32 -2.417326e-01 -2.507923e-02 -1.263843e-03 2.430334e-01 -6.144232e-01 -6.374506e-02 -3.212370e-03 6.177294e-01 < Transition dipole moment: 25 -> 33 5.070624e-02 5.070067e-03 8.864784e-05 5.095916e-02 1.288824e-01 1.288683e-02 2.253204e-04 1.295253e-01 < Transition dipole moment: 25 -> 34 6.733772e-02 2.142909e-03 3.026558e-04 6.737249e-02 1.711555e-01 5.446734e-03 7.692744e-04 1.712438e-01 < Transition dipole moment: 25 -> 35 1.964415e-01 -8.776955e-03 -3.475574e-04 1.966378e-01 4.993047e-01 -2.230880e-02 -8.834030e-04 4.998036e-01 < Transition dipole moment: 25 -> 36 8.565072e-02 9.636462e-03 4.659746e-04 8.619236e-02 2.177025e-01 2.449345e-02 1.184390e-03 2.190792e-01 < Transition dipole moment: 25 -> 37 -1.004729e-01 3.438436e-03 -2.196364e-04 1.005320e-01 -2.553767e-01 8.739634e-03 -5.582602e-04 2.555268e-01 < Transition dipole moment: 25 -> 38 2.242024e-03 -5.947706e-04 -1.119313e-04 2.322273e-03 5.698658e-03 -1.511756e-03 -2.845010e-04 5.902631e-03 < Transition dipole moment: 25 -> 39 -1.364715e-03 -1.465655e-06 -3.810633e-05 1.365247e-03 -3.468760e-03 -3.725323e-06 -9.685665e-05 3.470114e-03 < Transition dipole moment: 25 -> 40 -7.740067e-03 -1.889351e-03 6.289713e-06 7.967329e-03 -1.967329e-02 -4.802253e-03 1.598686e-05 2.025093e-02 < Transition dipole moment: 25 -> 41 6.731404e-03 -2.523730e-03 -3.659576e-04 7.198259e-03 1.710953e-02 -6.414684e-03 -9.301717e-04 1.829615e-02 < Transition dipole moment: 25 -> 42 -2.952600e-02 -3.391264e-03 -1.634305e-04 2.972056e-02 -7.504762e-02 -8.619735e-03 -4.153990e-04 7.554215e-02 < Transition dipole moment: 25 -> 43 -3.667098e-02 -4.211125e-04 -6.330737e-04 3.667886e-02 -9.320835e-02 -1.070361e-03 -1.609113e-03 9.322838e-02 < Transition dipole moment: 25 -> 44 1.271052e-02 1.932465e-03 1.654666e-05 1.285659e-02 3.230692e-02 4.911837e-03 4.205742e-05 3.267820e-02 < Transition dipole moment: 25 -> 45 -1.243789e-03 -2.872342e-05 -1.431762e-05 1.244203e-03 -3.161396e-03 -7.300767e-05 -3.639177e-05 3.162449e-03 < Transition dipole moment: 25 -> 46 -8.591197e-04 9.868030e-05 -2.787627e-06 8.647729e-04 -2.183665e-03 2.508204e-04 -7.085443e-06 2.198034e-03 < Transition dipole moment: 25 -> 47 -4.063419e-04 5.158864e-04 -2.267960e-05 6.570897e-04 -1.032818e-03 1.311253e-03 -5.764579e-05 1.670156e-03 < Transition dipole moment: 25 -> 48 -1.280942e-03 1.891364e-04 1.144226e-04 1.299876e-03 -3.255832e-03 4.807368e-04 2.908333e-04 3.303957e-03 < Transition dipole moment: 25 -> 49 -2.023835e-02 -3.888909e-04 -3.892471e-04 2.024583e-02 -5.144077e-02 -9.884623e-04 -9.893677e-04 5.145978e-02 < Transition dipole moment: 26 -> 27 3.257261e-01 4.471824e-02 9.249190e-03 3.289115e-01 8.279133e-01 1.136625e-01 2.350910e-02 8.360097e-01 < Transition dipole moment: 26 -> 28 -2.885757e-02 5.462183e-03 1.270847e-02 3.200156e-02 -7.334864e-02 1.388349e-02 3.230171e-02 8.133987e-02 < Transition dipole moment: 26 -> 29 -6.756563e-02 3.458244e-02 2.795272e-02 8.088519e-02 -1.717347e-01 8.789980e-02 7.104873e-02 2.055897e-01 < Transition dipole moment: 26 -> 30 1.617960e-02 1.081580e-02 1.002069e-03 1.948756e-02 4.112444e-02 2.749103e-02 2.547007e-03 4.953245e-02 < Transition dipole moment: 26 -> 31 1.850597e-01 5.866821e-02 -8.681323e-04 1.941386e-01 4.703748e-01 1.491197e-01 -2.206573e-03 4.934512e-01 < Transition dipole moment: 26 -> 32 2.124352e-02 -4.359988e-03 -2.269818e-04 2.168751e-02 5.399566e-02 -1.108199e-02 -5.769304e-04 5.512417e-02 < Transition dipole moment: 26 -> 33 1.870414e-02 5.492608e-03 7.567797e-04 1.950862e-02 4.754119e-02 1.396082e-02 1.923542e-03 4.958598e-02 < Transition dipole moment: 26 -> 34 -1.008704e-02 6.774871e-04 -3.047736e-04 1.011436e-02 -2.563870e-02 1.722001e-03 -7.746573e-04 2.570814e-02 < Transition dipole moment: 26 -> 35 4.427704e-03 5.024440e-03 1.384089e-04 6.698411e-03 1.125410e-02 1.277085e-02 3.518004e-04 1.702567e-02 < Transition dipole moment: 26 -> 36 -5.844058e-03 2.082312e-03 7.205497e-05 6.204372e-03 -1.485412e-02 5.292709e-03 1.831455e-04 1.576994e-02 < Transition dipole moment: 26 -> 37 -3.451213e-03 -2.773317e-03 -4.705677e-05 4.427683e-03 -8.772111e-03 -7.049071e-03 -1.196064e-04 1.125405e-02 < Transition dipole moment: 26 -> 38 -6.812072e-04 1.331313e-03 7.581619e-04 1.676677e-03 -1.731456e-03 3.383860e-03 1.927056e-03 4.261689e-03 < Transition dipole moment: 26 -> 39 4.991905e-03 6.164145e-04 -5.527208e-04 5.060097e-03 1.268816e-02 1.566770e-03 -1.404876e-03 1.286149e-02 < Transition dipole moment: 26 -> 40 -7.498759e-04 -1.912383e-04 -3.528088e-04 8.505057e-04 -1.905995e-03 -4.860795e-04 -8.967506e-04 2.161770e-03 < Transition dipole moment: 26 -> 41 -2.603107e-03 -1.344402e-03 -2.860850e-04 2.943710e-03 -6.616440e-03 -3.417129e-03 -7.271558e-04 7.482166e-03 < Transition dipole moment: 26 -> 42 2.023231e-03 -8.013403e-04 -1.932866e-05 2.176232e-03 5.142542e-03 -2.036804e-03 -4.912856e-05 5.531430e-03 < Transition dipole moment: 26 -> 43 -6.890072e-04 -7.685030e-04 3.074560e-06 1.032152e-03 -1.751282e-03 -1.953340e-03 7.814754e-06 2.623469e-03 < Transition dipole moment: 26 -> 44 -1.313856e-03 3.587416e-04 1.231331e-06 1.361953e-03 -3.339491e-03 9.118304e-04 3.129733e-06 3.461740e-03 < Transition dipole moment: 26 -> 45 3.036528e-04 -1.064159e-04 -4.502276e-05 3.248945e-04 7.718085e-04 -2.704823e-04 -1.144365e-04 8.257995e-04 < Transition dipole moment: 26 -> 46 1.282879e-03 -7.082949e-05 -1.769645e-04 1.296962e-03 3.260754e-03 -1.800306e-04 -4.497989e-04 3.296550e-03 < Transition dipole moment: 26 -> 47 -1.039719e-03 1.710750e-04 1.028980e-04 1.058712e-03 -2.642703e-03 4.348293e-04 2.615408e-04 2.690977e-03 < Transition dipole moment: 26 -> 48 1.404224e-03 1.791651e-04 5.336006e-05 1.416613e-03 3.569183e-03 4.553924e-04 1.356278e-04 3.600673e-03 < Transition dipole moment: 26 -> 49 -5.722053e-04 -4.349733e-04 6.954691e-06 7.187970e-04 -1.454401e-03 -1.105592e-03 1.767706e-05 1.827000e-03 < Transition dipole moment: 27 -> 28 -6.667199e-02 -1.602417e-02 7.522475e-04 6.857474e-02 -1.694633e-01 -4.072938e-02 1.912023e-03 1.742996e-01 < Transition dipole moment: 27 -> 29 -2.444944e-01 -3.971284e-02 -1.054771e-03 2.477009e-01 -6.214430e-01 -1.009400e-01 -2.680962e-03 6.295931e-01 < Transition dipole moment: 27 -> 30 -3.354661e-02 3.480723e-03 -2.531904e-03 3.382161e-02 -8.526700e-02 8.847118e-03 -6.435461e-03 8.596597e-02 < Transition dipole moment: 27 -> 31 -1.674683e-02 7.878354e-02 -3.238911e-02 8.681219e-02 -4.256620e-02 2.002478e-01 -8.232492e-02 2.206546e-01 < Transition dipole moment: 27 -> 32 1.624530e-02 3.925251e-03 -3.845452e-04 1.671721e-02 4.129143e-02 9.976995e-03 -9.774167e-04 4.249092e-02 < Transition dipole moment: 27 -> 33 -8.646332e-03 3.378409e-03 -2.103570e-03 9.518283e-03 -2.197679e-02 8.587060e-03 -5.346744e-03 2.419307e-02 < Transition dipole moment: 27 -> 34 1.400863e-03 9.902813e-04 -2.341680e-04 1.731447e-03 3.560640e-03 2.517044e-03 -5.951959e-04 4.400901e-03 < Transition dipole moment: 27 -> 35 -1.289373e-02 -1.550778e-03 -7.598829e-04 1.300887e-02 -3.277260e-02 -3.941684e-03 -1.931430e-03 3.306524e-02 < Transition dipole moment: 27 -> 36 -7.432695e-03 -1.022276e-03 -4.369648e-05 7.502793e-03 -1.889203e-02 -2.598366e-03 -1.110654e-04 1.907020e-02 < Transition dipole moment: 27 -> 37 7.570979e-03 7.049397e-04 4.105804e-04 7.614804e-03 1.924351e-02 1.791778e-03 1.043592e-03 1.935490e-02 < Transition dipole moment: 27 -> 38 -7.717584e-03 4.030276e-04 -4.730794e-04 7.742567e-03 -1.961615e-02 1.024394e-03 -1.202448e-03 1.967965e-02 < Transition dipole moment: 27 -> 39 6.508470e-03 3.991940e-03 -1.092473e-03 7.712928e-03 1.654288e-02 1.014650e-02 -2.776790e-03 1.960431e-02 < Transition dipole moment: 27 -> 40 3.328758e-03 9.058291e-04 -6.589297e-05 3.450434e-03 8.460860e-03 2.302388e-03 -1.674833e-04 8.770131e-03 < Transition dipole moment: 27 -> 41 1.486417e-03 1.968389e-04 3.854609e-04 1.548148e-03 3.778096e-03 5.003146e-04 9.797442e-04 3.935000e-03 < Transition dipole moment: 27 -> 42 2.890652e-03 2.951539e-04 3.492503e-05 2.905892e-03 7.347307e-03 7.502064e-04 8.877060e-05 7.386041e-03 < Transition dipole moment: 27 -> 43 2.233219e-03 1.435150e-04 8.868786e-05 2.239583e-03 5.676279e-03 3.647789e-04 2.254221e-04 5.692453e-03 < Transition dipole moment: 27 -> 44 -1.596469e-03 -1.987365e-04 1.464784e-05 1.608858e-03 -4.057819e-03 -5.051380e-04 3.723109e-05 4.089309e-03 < Transition dipole moment: 27 -> 45 6.414842e-04 -6.170110e-04 1.686472e-04 9.058954e-04 1.630491e-03 -1.568286e-03 4.286586e-04 2.302557e-03 < Transition dipole moment: 27 -> 46 2.727443e-03 7.224901e-04 -2.242517e-04 2.830411e-03 6.932469e-03 1.836387e-03 -5.699910e-04 7.194188e-03 < Transition dipole moment: 27 -> 47 -5.855708e-04 -4.583315e-04 6.587790e-05 7.465258e-04 -1.488373e-03 -1.164963e-03 1.674450e-04 1.897480e-03 < Transition dipole moment: 27 -> 48 -1.149960e-03 1.402743e-04 -7.442665e-05 1.160872e-03 -2.922908e-03 3.565417e-04 -1.891737e-04 2.950644e-03 < Transition dipole moment: 27 -> 49 1.240721e-03 7.344193e-05 5.253873e-05 1.244003e-03 3.153599e-03 1.866708e-04 1.335402e-04 3.161940e-03 < Transition dipole moment: 28 -> 29 -5.814311e-02 1.611027e-02 8.597329e-04 6.033988e-02 -1.477851e-01 4.094823e-02 2.185224e-03 1.533687e-01 < Transition dipole moment: 28 -> 30 3.323482e-01 3.097896e-03 9.994949e-05 3.323627e-01 8.447452e-01 7.874069e-03 2.540463e-04 8.447819e-01 < Transition dipole moment: 28 -> 31 -1.706160e-01 -2.092540e-02 -6.676810e-06 1.718944e-01 -4.336627e-01 -5.318707e-02 -1.697076e-05 4.369121e-01 < Transition dipole moment: 28 -> 32 -1.300051e-01 -1.862487e-02 -1.064527e-02 1.317632e-01 -3.304401e-01 -4.733972e-02 -2.705757e-02 3.349087e-01 < Transition dipole moment: 28 -> 33 9.256799e-03 2.977672e-03 1.950657e-03 9.917657e-03 2.352844e-02 7.568490e-03 4.958076e-03 2.520818e-02 < Transition dipole moment: 28 -> 34 3.291147e-02 4.469761e-03 4.309606e-03 3.349203e-02 8.365262e-02 1.136100e-02 1.095393e-02 8.512826e-02 < Transition dipole moment: 28 -> 35 4.951904e-02 5.641847e-02 4.113002e-03 7.518043e-02 1.258649e-01 1.434015e-01 1.045421e-02 1.910896e-01 < Transition dipole moment: 28 -> 36 5.324852e-02 6.231099e-03 3.654432e-03 5.373627e-02 1.353443e-01 1.583788e-02 9.288642e-03 1.365840e-01 < Transition dipole moment: 28 -> 37 -3.335968e-02 -2.793764e-02 -1.996244e-03 4.355875e-02 -8.479187e-02 -7.101041e-02 -5.073946e-03 1.107153e-01 < Transition dipole moment: 28 -> 38 2.815754e-03 3.055765e-03 5.200938e-04 4.187681e-03 7.156935e-03 7.766982e-03 1.321947e-03 1.064403e-02 < Transition dipole moment: 28 -> 39 5.100151e-03 6.764843e-04 -2.983131e-04 5.153462e-03 1.296329e-02 1.719452e-03 -7.582365e-04 1.309880e-02 < Transition dipole moment: 28 -> 40 -6.307139e-03 -1.306861e-04 -6.445758e-04 6.341338e-03 -1.603115e-02 -3.321709e-04 -1.638349e-03 1.611808e-02 < Transition dipole moment: 28 -> 41 -5.582014e-03 -7.217685e-04 -4.201848e-04 5.644147e-03 -1.418807e-02 -1.834553e-03 -1.068004e-03 1.434599e-02 < Transition dipole moment: 28 -> 42 -2.083291e-02 -2.113006e-03 -1.307137e-03 2.098055e-02 -5.295198e-02 -5.370727e-03 -3.322413e-03 5.332724e-02 < Transition dipole moment: 28 -> 43 -9.439999e-03 -7.368482e-03 -4.607707e-04 1.198417e-02 -2.399409e-02 -1.872882e-02 -1.171162e-03 3.046074e-02 < Transition dipole moment: 28 -> 44 1.108858e-02 7.866783e-05 5.097910e-04 1.110057e-02 2.818436e-02 1.999537e-04 1.295760e-03 2.821484e-02 < Transition dipole moment: 28 -> 45 -2.335166e-03 -9.081459e-04 -1.580693e-04 2.510521e-03 -5.935402e-03 -2.308277e-03 -4.017721e-04 6.381110e-03 < Transition dipole moment: 28 -> 46 8.182066e-04 -1.518349e-04 -2.532987e-04 8.698713e-04 2.079674e-03 -3.859258e-04 -6.438213e-04 2.210993e-03 < Transition dipole moment: 28 -> 47 -4.676381e-03 6.301259e-04 6.163154e-05 4.719046e-03 -1.188618e-02 1.601621e-03 1.566518e-04 1.199462e-02 < Transition dipole moment: 28 -> 48 3.790202e-03 -4.412712e-04 2.316014e-05 3.815873e-03 9.633735e-03 -1.121600e-03 5.886721e-05 9.698984e-03 < Transition dipole moment: 28 -> 49 -5.934742e-03 -4.378249e-03 -2.522209e-04 7.379285e-03 -1.508461e-02 -1.112840e-02 -6.410818e-04 1.875628e-02 < Transition dipole moment: 29 -> 30 -1.821716e-01 7.953690e-06 1.039261e-03 1.821746e-01 -4.630342e-01 2.021627e-05 2.641539e-03 4.630417e-01 < Transition dipole moment: 29 -> 31 -2.115164e-01 -3.661406e-02 6.600666e-03 2.147634e-01 -5.376211e-01 -9.306368e-02 1.677722e-02 5.458743e-01 < Transition dipole moment: 29 -> 32 6.019570e-02 -4.785613e-04 1.803088e-03 6.022460e-02 1.530022e-01 -1.216382e-03 4.582993e-03 1.530757e-01 < Transition dipole moment: 29 -> 33 -3.157182e-02 -3.553583e-03 -3.522774e-04 3.177313e-02 -8.024759e-02 -9.032309e-03 -8.954001e-04 8.075927e-02 < Transition dipole moment: 29 -> 34 -1.494044e-02 5.878309e-04 -1.075373e-03 1.499062e-02 -3.797482e-02 1.494117e-03 -2.733327e-03 3.810237e-02 < Transition dipole moment: 29 -> 35 -2.116251e-02 -2.113367e-02 5.258310e-04 2.991254e-02 -5.378974e-02 -5.371644e-02 1.336529e-03 7.603012e-02 < Transition dipole moment: 29 -> 36 -2.561752e-02 2.577573e-04 -5.467307e-04 2.562465e-02 -6.511326e-02 6.551538e-04 -1.389651e-03 6.513138e-02 < Transition dipole moment: 29 -> 37 1.439950e-02 1.059442e-02 -2.559319e-04 1.787883e-02 3.659988e-02 2.692833e-02 -6.505142e-04 4.544347e-02 < Transition dipole moment: 29 -> 38 1.419136e-03 3.060609e-03 9.202178e-04 3.496867e-03 3.607085e-03 7.779293e-03 2.338961e-03 8.888150e-03 < Transition dipole moment: 29 -> 39 1.400918e-02 2.241048e-04 -2.442976e-04 1.401310e-02 3.560780e-02 5.696176e-04 -6.209427e-04 3.561777e-02 < Transition dipole moment: 29 -> 40 7.450328e-03 -1.177639e-03 5.347491e-04 7.561757e-03 1.893685e-02 -2.993259e-03 1.359197e-03 1.922007e-02 < Transition dipole moment: 29 -> 41 4.194738e-03 1.185296e-03 2.737647e-04 4.367574e-03 1.066196e-02 3.012723e-03 6.958406e-04 1.110127e-02 < Transition dipole moment: 29 -> 42 1.009670e-02 -1.489427e-04 1.841823e-04 1.009948e-02 2.566325e-02 -3.785745e-04 4.681448e-04 2.567031e-02 < Transition dipole moment: 29 -> 43 4.341676e-03 2.728179e-03 -1.183705e-04 5.129047e-03 1.103544e-02 6.934340e-03 -3.008677e-04 1.303674e-02 < Transition dipole moment: 29 -> 44 -5.411682e-03 5.704222e-04 -3.459594e-05 5.441772e-03 -1.375513e-02 1.449869e-03 -8.793414e-05 1.383161e-02 < Transition dipole moment: 29 -> 45 -3.020515e-03 -1.088601e-03 -2.500690e-04 3.220418e-03 -7.677384e-03 -2.766947e-03 -6.356122e-04 8.185489e-03 < Transition dipole moment: 29 -> 46 5.159684e-03 -4.944381e-04 -3.738207e-04 5.196783e-03 1.311461e-02 -1.256737e-03 -9.501577e-04 1.320891e-02 < Transition dipole moment: 29 -> 47 1.613559e-03 -7.661706e-05 4.105743e-05 1.615899e-03 4.101259e-03 -1.947412e-04 1.043576e-04 4.107206e-03 < Transition dipole moment: 29 -> 48 -1.963540e-03 -1.946792e-04 -2.185150e-05 1.973288e-03 -4.990822e-03 -4.948254e-04 -5.554099e-05 5.015600e-03 < Transition dipole moment: 29 -> 49 2.511157e-03 1.644931e-03 -7.199383e-05 3.002814e-03 6.382727e-03 4.180997e-03 -1.829901e-04 7.632393e-03 < Transition dipole moment: 30 -> 31 1.027157e-02 -7.342666e-03 2.267904e-03 1.282822e-02 2.610773e-02 -1.866320e-02 5.764438e-03 3.260609e-02 < Transition dipole moment: 30 -> 32 2.472601e-02 5.483979e-02 -4.398808e-03 6.031689e-02 6.284726e-02 1.393889e-01 -1.118066e-02 1.533103e-01 < Transition dipole moment: 30 -> 33 -6.688420e-03 -1.187915e-02 8.600065e-04 1.365975e-02 -1.700027e-02 -3.019379e-02 2.185919e-03 3.471963e-02 < Transition dipole moment: 30 -> 34 3.545280e-02 -1.798755e-02 1.657085e-03 3.978943e-02 9.011205e-02 -4.571981e-02 4.211890e-03 1.011347e-01 < Transition dipole moment: 30 -> 35 1.450320e-01 -1.773748e-02 -7.308937e-03 1.462954e-01 3.686348e-01 -4.508417e-02 -1.857747e-02 3.718458e-01 < Transition dipole moment: 30 -> 36 -1.403964e-02 -2.023576e-02 1.453746e-03 2.467206e-02 -3.568520e-02 -5.143418e-02 3.695055e-03 6.271014e-02 < Transition dipole moment: 30 -> 37 -6.940069e-02 8.870204e-03 3.282056e-03 7.004219e-02 -1.763990e-01 2.254581e-02 8.342156e-03 1.780295e-01 < Transition dipole moment: 30 -> 38 4.032249e-03 -5.750931e-04 -5.287427e-05 4.073397e-03 1.024896e-02 -1.461741e-03 -1.343930e-04 1.035354e-02 < Transition dipole moment: 30 -> 39 3.295760e-03 4.603631e-04 -1.183956e-04 3.329863e-03 8.376988e-03 1.170126e-03 -3.009316e-04 8.463669e-03 < Transition dipole moment: 30 -> 40 2.589447e-04 3.557633e-03 -5.656396e-04 3.611614e-03 6.581719e-04 9.042604e-03 -1.437713e-03 9.179809e-03 < Transition dipole moment: 30 -> 41 1.725305e-03 -4.659568e-04 7.892505e-04 1.953640e-03 4.385290e-03 -1.184344e-03 2.006075e-03 4.965660e-03 < Transition dipole moment: 30 -> 42 5.013914e-03 7.263088e-03 -5.241175e-04 8.841181e-03 1.274410e-02 1.846093e-02 -1.332174e-03 2.247205e-02 < Transition dipole moment: 30 -> 43 -2.044278e-02 2.528705e-03 6.170882e-04 2.060783e-02 -5.196038e-02 6.427329e-03 1.568482e-03 5.237988e-02 < Transition dipole moment: 30 -> 44 -5.750298e-03 -4.035669e-03 2.987278e-04 7.031486e-03 -1.461580e-02 -1.025765e-02 7.592906e-04 1.787226e-02 < Transition dipole moment: 30 -> 45 -8.101056e-04 1.195500e-04 4.163826e-05 8.199372e-04 -2.059083e-03 3.038657e-04 1.058339e-04 2.084073e-03 < Transition dipole moment: 30 -> 46 4.477939e-04 5.389959e-05 -7.463017e-05 4.571588e-04 1.138179e-03 1.369991e-04 -1.896910e-04 1.161982e-03 < Transition dipole moment: 30 -> 47 -5.936509e-04 -8.162744e-04 5.633006e-05 1.010890e-03 -1.508910e-03 -2.074763e-03 1.431768e-04 2.569426e-03 < Transition dipole moment: 30 -> 48 -8.042867e-03 2.263961e-03 -9.600001e-05 8.355982e-03 -2.044293e-02 5.754415e-03 -2.440077e-04 2.123879e-02 < Transition dipole moment: 30 -> 49 -1.170743e-02 1.146357e-03 3.861770e-04 1.176976e-02 -2.975732e-02 2.913750e-03 9.815643e-04 2.991574e-02 < Transition dipole moment: 31 -> 32 -2.399291e-02 -6.851881e-03 -1.009725e-03 2.497254e-02 -6.098392e-02 -1.741575e-02 -2.566465e-03 6.347388e-02 < Transition dipole moment: 31 -> 33 1.735614e-02 3.581782e-03 -1.050786e-03 1.775300e-02 4.411493e-02 9.103984e-03 -2.670832e-03 4.512364e-02 < Transition dipole moment: 31 -> 34 9.988026e-03 2.094658e-03 4.665543e-04 1.021596e-02 2.538703e-02 5.324091e-03 1.185863e-03 2.596640e-02 < Transition dipole moment: 31 -> 35 8.337835e-03 4.639381e-04 2.359221e-03 8.677595e-03 2.119267e-02 1.179213e-03 5.996542e-03 2.205625e-02 < Transition dipole moment: 31 -> 36 1.108942e-02 2.555448e-03 3.178497e-04 1.138449e-02 2.818649e-02 6.495303e-03 8.078935e-04 2.893648e-02 < Transition dipole moment: 31 -> 37 -5.142405e-03 -2.110173e-04 -1.126485e-03 5.268569e-03 -1.307069e-02 -5.363525e-04 -2.863239e-03 1.339137e-02 < Transition dipole moment: 31 -> 38 4.266452e-03 5.481959e-04 5.015782e-04 4.330671e-03 1.084424e-02 1.393375e-03 1.274885e-03 1.100747e-02 < Transition dipole moment: 31 -> 39 -7.292664e-03 -2.665840e-03 7.051251e-04 7.796593e-03 -1.853611e-02 -6.775891e-03 1.792249e-03 1.981697e-02 < Transition dipole moment: 31 -> 40 -1.330034e-04 6.682023e-04 -1.873198e-04 7.065925e-04 -3.380609e-04 1.698401e-03 -4.761194e-04 1.795979e-03 < Transition dipole moment: 31 -> 41 -2.776782e-03 3.791076e-04 1.834745e-04 2.808541e-03 -7.057877e-03 9.635956e-04 4.663457e-04 7.138601e-03 < Transition dipole moment: 31 -> 42 -4.171298e-03 -9.088788e-04 -1.149053e-04 4.270713e-03 -1.060238e-02 -2.310140e-03 -2.920602e-04 1.085507e-02 < Transition dipole moment: 31 -> 43 -1.604438e-03 -8.289553e-05 -2.976000e-04 1.633909e-03 -4.078076e-03 -2.106995e-04 -7.564239e-04 4.152983e-03 < Transition dipole moment: 31 -> 44 2.176587e-03 4.664852e-04 2.577407e-05 2.226163e-03 5.532333e-03 1.185687e-03 6.551116e-05 5.658344e-03 < Transition dipole moment: 31 -> 45 -1.049639e-03 -1.852697e-04 -3.202619e-04 1.112939e-03 -2.667916e-03 -4.709086e-04 -8.140247e-04 2.828810e-03 < Transition dipole moment: 31 -> 46 -1.716119e-03 -4.770357e-04 2.354030e-04 1.796676e-03 -4.361941e-03 -1.212504e-03 5.983348e-04 4.566695e-03 < Transition dipole moment: 31 -> 47 -1.717547e-04 -6.712638e-05 -2.355418e-05 1.859044e-04 -4.365571e-04 -1.706183e-04 -5.986878e-05 4.725219e-04 < Transition dipole moment: 31 -> 48 -2.282495e-04 1.816435e-04 -5.984222e-05 2.977807e-04 -5.801526e-04 4.616919e-04 -1.521038e-04 7.568831e-04 < Transition dipole moment: 31 -> 49 -9.811497e-04 -3.890097e-05 -1.819238e-04 9.986312e-04 -2.493834e-03 -9.887642e-05 -4.624043e-04 2.538268e-03 < Transition dipole moment: 32 -> 33 -1.461346e-02 -2.310734e-03 1.699351e-03 1.489230e-02 -3.714372e-02 -5.873302e-03 4.319321e-03 3.785245e-02 < Transition dipole moment: 32 -> 34 -1.670421e-02 1.403331e-02 -4.637855e-03 2.230413e-02 -4.245788e-02 3.566913e-02 -1.178825e-02 5.669146e-02 < Transition dipole moment: 32 -> 35 2.203748e-01 1.147160e-02 9.943335e-04 2.206754e-01 5.601369e-01 2.915791e-02 2.527344e-03 5.609010e-01 < Transition dipole moment: 32 -> 36 -2.829613e-02 3.368939e-04 -2.592635e-03 2.841666e-02 -7.192161e-02 8.562990e-04 -6.589821e-03 7.222795e-02 < Transition dipole moment: 32 -> 37 -1.141763e-01 -7.387845e-03 -5.058724e-04 1.144162e-01 -2.902074e-01 -1.877803e-02 -1.285800e-03 2.908171e-01 < Transition dipole moment: 32 -> 38 2.732328e-03 -1.010533e-04 -1.315032e-04 2.737357e-03 6.944887e-03 -2.568519e-04 -3.342479e-04 6.957669e-03 < Transition dipole moment: 32 -> 39 -3.567032e-03 -9.338744e-04 2.140089e-04 3.693459e-03 -9.066494e-03 -2.373672e-03 5.439564e-04 9.387839e-03 < Transition dipole moment: 32 -> 40 -5.941529e-03 1.585575e-03 -6.738541e-04 6.186266e-03 -1.510186e-02 4.030130e-03 -1.712767e-03 1.572392e-02 < Transition dipole moment: 32 -> 41 3.438006e-04 -2.120482e-03 -2.116101e-05 2.148276e-03 8.738542e-04 -5.389728e-03 -5.378593e-05 5.460374e-03 < Transition dipole moment: 32 -> 42 2.981612e-03 -6.558705e-04 6.185504e-04 3.114929e-03 7.578503e-03 -1.667057e-03 1.572199e-03 7.917360e-03 < Transition dipole moment: 32 -> 43 -3.153722e-02 -1.962468e-03 2.045060e-05 3.159822e-02 -8.015963e-02 -4.988098e-03 5.198025e-05 8.031469e-02 < Transition dipole moment: 32 -> 44 -9.969782e-03 -2.501987e-03 -1.673789e-03 1.041432e-02 -2.534066e-02 -6.359417e-03 -4.254349e-03 2.647057e-02 < Transition dipole moment: 32 -> 45 1.009286e-03 3.019942e-04 8.824848e-05 1.057188e-03 2.565350e-03 7.675929e-04 2.243053e-04 2.687105e-03 < Transition dipole moment: 32 -> 46 4.083224e-04 -6.477201e-05 1.148585e-04 4.290863e-04 1.037852e-03 -1.646341e-04 2.919412e-04 1.090629e-03 < Transition dipole moment: 32 -> 47 1.785589e-03 -3.452228e-04 8.464173e-05 1.820624e-03 4.538515e-03 -8.774690e-04 2.151379e-04 4.627564e-03 < Transition dipole moment: 32 -> 48 8.253961e-04 8.118526e-04 1.536368e-05 1.157851e-03 2.097948e-03 2.063524e-03 3.905058e-05 2.942965e-03 < Transition dipole moment: 32 -> 49 -1.890058e-02 -1.327816e-03 -8.153409e-05 1.894734e-02 -4.804050e-02 -3.374973e-03 -2.072390e-04 4.815935e-02 < Transition dipole moment: 33 -> 34 1.944787e-03 -2.051329e-03 7.516491e-04 2.924914e-03 4.943156e-03 -5.213960e-03 1.910502e-03 7.434392e-03 < Transition dipole moment: 33 -> 35 -4.355820e-02 -1.853528e-03 -1.411281e-04 4.359785e-02 -1.107139e-01 -4.711200e-03 -3.587119e-04 1.108147e-01 < Transition dipole moment: 33 -> 36 3.759187e-03 2.041932e-04 4.939383e-04 3.796993e-03 9.554903e-03 5.190073e-04 1.255466e-03 9.650996e-03 < Transition dipole moment: 33 -> 37 2.289429e-02 1.303882e-03 5.788938e-07 2.293139e-02 5.819149e-02 3.314138e-03 1.471401e-06 5.828579e-02 < Transition dipole moment: 33 -> 38 6.163540e-03 1.318037e-03 5.176712e-04 6.324115e-03 1.566616e-02 3.350116e-03 1.315789e-03 1.607430e-02 < Transition dipole moment: 33 -> 39 -8.301777e-03 -1.662890e-03 4.118065e-04 8.476691e-03 -2.110102e-02 -4.226646e-03 1.046708e-03 2.154560e-02 < Transition dipole moment: 33 -> 40 2.006467e-03 -2.171185e-04 1.338308e-04 2.022613e-03 5.099932e-03 -5.518604e-04 3.401641e-04 5.140969e-03 < Transition dipole moment: 33 -> 41 -9.077874e-04 6.831869e-04 5.473355e-05 1.137461e-03 -2.307366e-03 1.736488e-03 1.391188e-04 2.891139e-03 < Transition dipole moment: 33 -> 42 -1.699890e-05 9.822945e-06 -1.170413e-04 1.186766e-04 -4.320690e-05 2.496744e-05 -2.974895e-04 3.016458e-04 < Transition dipole moment: 33 -> 43 6.092802e-03 2.679241e-04 -5.911359e-05 6.098977e-03 1.548636e-02 6.809953e-04 -1.502518e-04 1.550206e-02 < Transition dipole moment: 33 -> 44 1.569973e-03 5.317981e-04 3.158549e-04 1.687421e-03 3.990474e-03 1.351696e-03 8.028232e-04 4.288996e-03 < Transition dipole moment: 33 -> 45 2.155310e-04 -6.207109e-05 -8.483695e-06 2.244513e-04 5.478252e-04 -1.577690e-04 -2.156341e-05 5.704985e-04 < Transition dipole moment: 33 -> 46 3.180870e-04 5.238416e-05 -1.630405e-05 3.227836e-04 8.084967e-04 1.331473e-04 -4.144078e-05 8.204343e-04 < Transition dipole moment: 33 -> 47 -3.787600e-04 3.532019e-05 -1.577623e-05 3.807303e-04 -9.627121e-04 8.977498e-05 -4.009919e-05 9.677201e-04 < Transition dipole moment: 33 -> 48 -1.084330e-04 -1.897210e-04 -6.124631e-06 2.186076e-04 -2.756092e-04 -4.822227e-04 -1.556726e-05 5.556451e-04 < Transition dipole moment: 33 -> 49 3.695388e-03 1.960418e-04 -1.741987e-05 3.700625e-03 9.392741e-03 4.982885e-04 -4.427690e-05 9.406054e-03 < Transition dipole moment: 34 -> 35 -6.513908e-02 4.646258e-04 2.958304e-05 6.514075e-02 -1.655671e-01 1.180961e-03 7.519260e-05 1.655713e-01 < Transition dipole moment: 34 -> 36 1.077777e-02 3.291914e-04 1.122030e-03 1.084101e-02 2.739436e-02 8.367213e-04 2.851916e-03 2.755511e-02 < Transition dipole moment: 34 -> 37 3.300162e-02 -3.044842e-04 1.306825e-05 3.300303e-02 8.388177e-02 -7.739219e-04 3.321620e-05 8.388535e-02 < Transition dipole moment: 34 -> 38 1.334193e-03 6.078399e-04 1.244158e-04 1.471400e-03 3.391180e-03 1.544975e-03 3.162336e-04 3.739927e-03 < Transition dipole moment: 34 -> 39 1.127326e-03 4.218634e-04 -9.464047e-05 1.207389e-03 2.865377e-03 1.072270e-03 -2.405521e-04 3.068878e-03 < Transition dipole moment: 34 -> 40 -6.373885e-03 1.854900e-03 -7.881364e-04 6.684925e-03 -1.620080e-02 4.714687e-03 -2.003243e-03 1.699139e-02 < Transition dipole moment: 34 -> 41 3.405042e-03 -2.776421e-05 -1.391419e-04 3.407997e-03 8.654756e-03 -7.056959e-05 -3.536635e-04 8.662266e-03 < Transition dipole moment: 34 -> 42 -1.252170e-03 1.788253e-04 -2.922923e-04 1.298208e-03 -3.182700e-03 4.545288e-04 -7.429330e-04 3.299715e-03 < Transition dipole moment: 34 -> 43 8.330845e-03 -2.725000e-04 -1.246669e-04 8.336233e-03 2.117490e-02 -6.926260e-04 -3.168718e-04 2.118860e-02 < Transition dipole moment: 34 -> 44 3.371434e-03 8.076975e-04 6.415885e-04 3.525703e-03 8.569333e-03 2.052963e-03 1.630756e-03 8.961444e-03 < Transition dipole moment: 34 -> 45 -3.711810e-04 -1.163954e-04 -3.175478e-05 3.902968e-04 -9.434481e-04 -2.958476e-04 -8.071261e-05 9.920356e-04 < Transition dipole moment: 34 -> 46 -3.369674e-04 2.684030e-05 -4.385101e-05 3.408670e-04 -8.564859e-04 6.822125e-05 -1.114582e-04 8.663978e-04 < Transition dipole moment: 34 -> 47 -1.596353e-03 1.392815e-04 -1.826447e-05 1.602522e-03 -4.057526e-03 3.540183e-04 -4.642367e-05 4.073205e-03 < Transition dipole moment: 34 -> 48 -2.018305e-04 -2.155455e-04 -1.076106e-05 2.954847e-04 -5.130021e-04 -5.478620e-04 -2.735190e-05 7.510473e-04 < Transition dipole moment: 34 -> 49 5.163910e-03 -1.063474e-04 -2.956992e-05 5.165090e-03 1.312535e-02 -2.703081e-04 -7.515926e-05 1.312835e-02 < Transition dipole moment: 35 -> 36 -8.668396e-02 -5.641746e-03 -4.180924e-04 8.686837e-02 -2.203287e-01 -1.433989e-02 -1.062685e-03 2.207974e-01 < Transition dipole moment: 35 -> 37 3.749007e-02 -1.158272e-02 -2.297794e-03 3.930578e-02 9.529027e-02 -2.944033e-02 -5.840412e-03 9.990535e-02 < Transition dipole moment: 35 -> 38 2.204052e-03 1.465407e-03 3.107151e-04 2.664921e-03 5.602142e-03 3.724695e-03 7.897592e-04 6.773556e-03 < Transition dipole moment: 35 -> 39 -2.625409e-04 -3.193648e-04 7.822081e-05 4.207614e-04 -6.673126e-04 -8.117446e-04 1.988175e-04 1.069469e-03 < Transition dipole moment: 35 -> 40 7.005525e-03 1.646344e-03 -1.101167e-04 7.197219e-03 1.780627e-02 4.184589e-03 -2.798889e-04 1.829351e-02 < Transition dipole moment: 35 -> 41 -1.757737e-03 1.722493e-03 2.693668e-04 2.475718e-03 -4.467723e-03 4.378142e-03 6.846623e-04 6.292650e-03 < Transition dipole moment: 35 -> 42 3.255802e-02 2.147580e-03 1.506036e-04 3.262912e-02 8.275425e-02 5.458606e-03 3.827961e-04 8.293497e-02 < Transition dipole moment: 35 -> 43 -4.016719e-03 -7.492016e-03 -2.623144e-03 8.896360e-03 -1.020948e-02 -1.904281e-02 -6.667367e-03 2.261230e-02 < Transition dipole moment: 35 -> 44 -2.002230e-02 -2.243493e-03 -3.907746e-04 2.015139e-02 -5.089162e-02 -5.702391e-03 -9.932501e-04 5.121974e-02 < Transition dipole moment: 35 -> 45 -8.898652e-04 -3.496603e-04 -1.177867e-04 9.633255e-04 -2.261812e-03 -8.887481e-04 -2.993840e-04 2.448530e-03 < Transition dipole moment: 35 -> 46 -9.039376e-04 -3.046693e-04 -3.694170e-05 9.546157e-04 -2.297581e-03 -7.743924e-04 -9.389645e-05 2.426392e-03 < Transition dipole moment: 35 -> 47 -2.265708e-03 4.263151e-05 2.145603e-05 2.266210e-03 -5.758856e-03 1.083585e-04 5.453580e-05 5.760133e-03 < Transition dipole moment: 35 -> 48 2.364892e-03 -1.083599e-03 -1.002433e-04 2.603257e-03 6.010956e-03 -2.754234e-03 -2.547931e-04 6.616821e-03 < Transition dipole moment: 35 -> 49 2.814418e-03 -3.923320e-03 -1.211404e-03 4.978040e-03 7.153537e-03 -9.972086e-03 -3.079084e-03 1.265292e-02 < Transition dipole moment: 36 -> 37 4.875928e-02 3.575876e-03 1.871124e-04 4.889059e-02 1.239338e-01 9.088973e-03 4.755924e-04 1.242675e-01 < Transition dipole moment: 36 -> 38 -1.971787e-03 -1.041107e-04 4.710744e-05 1.975096e-03 -5.011784e-03 -2.646231e-04 1.197352e-04 5.020194e-03 < Transition dipole moment: 36 -> 39 1.596324e-03 3.112449e-04 -5.004799e-05 1.627153e-03 4.057451e-03 7.911057e-04 -1.272093e-04 4.135812e-03 < Transition dipole moment: 36 -> 40 8.150697e-03 -1.201177e-03 7.257488e-04 8.270635e-03 2.071701e-02 -3.053087e-03 1.844670e-03 2.102186e-02 < Transition dipole moment: 36 -> 41 -1.811782e-03 1.399736e-03 6.498950e-05 2.290423e-03 -4.605091e-03 3.557775e-03 1.651869e-04 5.821676e-03 < Transition dipole moment: 36 -> 42 2.557126e-02 1.898240e-03 7.722972e-04 2.565325e-02 6.499567e-02 4.824845e-03 1.962984e-03 6.520406e-02 < Transition dipole moment: 36 -> 43 1.412169e-02 9.293969e-04 -3.419358e-05 1.415228e-02 3.589377e-02 2.362292e-03 -8.691144e-05 3.597152e-02 < Transition dipole moment: 36 -> 44 2.669224e-03 1.419348e-03 8.046017e-04 3.128368e-03 6.784491e-03 3.607624e-03 2.045094e-03 7.951521e-03 < Transition dipole moment: 36 -> 45 -5.347837e-04 -1.784847e-04 -5.034154e-05 5.660254e-04 -1.359285e-03 -4.536629e-04 -1.279555e-04 1.438693e-03 < Transition dipole moment: 36 -> 46 -1.891037e-04 -9.468320e-06 -5.142649e-05 1.962002e-04 -4.806537e-04 -2.406607e-05 -1.307131e-04 4.986913e-04 < Transition dipole moment: 36 -> 47 -4.830256e-04 1.041224e-04 -3.082530e-05 4.950812e-04 -1.227729e-03 2.646528e-04 -7.835012e-05 1.258371e-03 < Transition dipole moment: 36 -> 48 -5.145567e-04 -4.096066e-04 -6.181772e-06 6.577115e-04 -1.307873e-03 -1.041116e-03 -1.571250e-05 1.671736e-03 < Transition dipole moment: 36 -> 49 8.176630e-03 6.133767e-04 2.321049e-05 8.199637e-03 2.078292e-02 1.559048e-03 5.899521e-05 2.084140e-02 < Transition dipole moment: 37 -> 38 -1.305820e-02 -2.680705e-03 -5.296287e-04 1.334104e-02 -3.319065e-02 -6.813674e-03 -1.346182e-03 3.390955e-02 < Transition dipole moment: 37 -> 39 -2.973649e-03 -4.813401e-04 1.274586e-05 3.012381e-03 -7.558262e-03 -1.223445e-03 3.239676e-05 7.656709e-03 < Transition dipole moment: 37 -> 40 -8.700471e-03 -1.401925e-04 -8.741890e-05 8.702039e-03 -2.211440e-02 -3.563338e-04 -2.221967e-04 2.211838e-02 < Transition dipole moment: 37 -> 41 -1.158984e-02 1.774205e-03 7.764174e-04 1.175053e-02 -2.945844e-02 4.509580e-03 1.973456e-03 2.986688e-02 < Transition dipole moment: 37 -> 42 -1.864809e-02 -1.413961e-03 -7.816224e-05 1.870178e-02 -4.739873e-02 -3.593931e-03 -1.986687e-04 4.753520e-02 < Transition dipole moment: 37 -> 43 4.486767e-03 4.196789e-03 1.645984e-03 6.360297e-03 1.140423e-02 1.066718e-02 4.183674e-03 1.616627e-02 < Transition dipole moment: 37 -> 44 1.202590e-02 1.358588e-03 2.182068e-04 1.210437e-02 3.056680e-02 3.453187e-03 5.546264e-04 3.076624e-02 < Transition dipole moment: 37 -> 45 1.217903e-03 3.005665e-04 9.986196e-05 1.258412e-03 3.095601e-03 7.639640e-04 2.538238e-04 3.198564e-03 < Transition dipole moment: 37 -> 46 8.656699e-04 2.039359e-04 4.185910e-05 8.903518e-04 2.200314e-03 5.183535e-04 1.063952e-04 2.263049e-03 < Transition dipole moment: 37 -> 47 2.070367e-03 -1.503081e-04 -1.574998e-05 2.075876e-03 5.262350e-03 -3.820450e-04 -4.003246e-05 5.276352e-03 < Transition dipole moment: 37 -> 48 -1.604750e-03 7.352904e-04 3.597092e-05 1.765551e-03 -4.078869e-03 1.868922e-03 9.142897e-05 4.487583e-03 < Transition dipole moment: 37 -> 49 -2.454168e-03 2.775616e-03 9.731131e-04 3.830657e-03 -6.237874e-03 7.054913e-03 2.473407e-03 9.736561e-03 < Transition dipole moment: 38 -> 39 1.797893e-03 2.621649e-04 -1.727008e-05 1.816989e-03 4.569790e-03 6.663567e-04 -4.389618e-05 4.618327e-03 < Transition dipole moment: 38 -> 40 4.942834e-03 1.195991e-04 2.211518e-04 4.949224e-03 1.256343e-02 3.039907e-04 5.621119e-04 1.257968e-02 < Transition dipole moment: 38 -> 41 -1.176353e-03 -7.379455e-04 -2.460688e-04 1.410291e-03 -2.989993e-03 -1.875671e-03 -6.254446e-04 3.584603e-03 < Transition dipole moment: 38 -> 42 4.236520e-03 5.853467e-04 1.105436e-04 4.278195e-03 1.076816e-02 1.487803e-03 2.809738e-04 1.087409e-02 < Transition dipole moment: 38 -> 43 1.796361e-04 -1.679454e-04 -7.289666e-05 2.564931e-04 4.565894e-04 -4.268746e-04 -1.852849e-04 6.519404e-04 < Transition dipole moment: 38 -> 44 -6.588234e-04 -5.085532e-05 6.475697e-06 6.608150e-04 -1.674562e-03 -1.292614e-04 1.645958e-05 1.679625e-03 < Transition dipole moment: 38 -> 45 -8.317743e-04 3.451962e-04 2.820738e-04 9.437025e-04 -2.114160e-03 8.774014e-04 7.169602e-04 2.398653e-03 < Transition dipole moment: 38 -> 46 1.951444e-03 4.944640e-04 6.192443e-05 2.014066e-03 4.960076e-03 1.256802e-03 1.573962e-04 5.119246e-03 < Transition dipole moment: 38 -> 47 -7.450429e-04 -1.624766e-04 -3.729132e-05 7.634646e-04 -1.893710e-03 -4.129743e-04 -9.478510e-05 1.940534e-03 < Transition dipole moment: 38 -> 48 5.939571e-04 -8.900840e-05 2.542077e-05 6.011271e-04 1.509689e-03 -2.262368e-04 6.461317e-05 1.527913e-03 < Transition dipole moment: 38 -> 49 6.862921e-04 -4.462924e-05 -2.750944e-05 6.882916e-04 1.744381e-03 -1.134362e-04 -6.992205e-05 1.749463e-03 < Transition dipole moment: 39 -> 40 -5.551519e-03 -5.697938e-03 1.477913e-03 8.091359e-03 -1.411056e-02 -1.448272e-02 3.756482e-03 2.056619e-02 < Transition dipole moment: 39 -> 41 7.354058e-03 1.022809e-03 -4.992619e-04 7.441611e-03 1.869215e-02 2.599721e-03 -1.268998e-03 1.891469e-02 < Transition dipole moment: 39 -> 42 -1.125592e-03 -2.047951e-04 3.752115e-05 1.144686e-03 -2.860970e-03 -5.205372e-04 9.536927e-05 2.909502e-03 < Transition dipole moment: 39 -> 43 1.091308e-04 8.138881e-05 -4.400695e-06 1.362095e-04 2.773828e-04 2.068698e-04 -1.118545e-05 3.462101e-04 < Transition dipole moment: 39 -> 44 3.020925e-04 8.184796e-05 -1.580065e-05 3.133825e-04 7.678426e-04 2.080368e-04 -4.016126e-05 7.965391e-04 < Transition dipole moment: 39 -> 45 8.258164e-03 1.929307e-03 2.618701e-04 8.484578e-03 2.099016e-02 4.903810e-03 6.656076e-04 2.156565e-02 < Transition dipole moment: 39 -> 46 4.017374e-04 -3.700697e-04 -1.978236e-04 5.809292e-04 1.021115e-03 -9.406237e-04 -5.028175e-04 1.476575e-03 < Transition dipole moment: 39 -> 47 -9.482737e-04 -8.073213e-05 7.340028e-05 9.545304e-04 -2.410272e-03 -2.052006e-04 1.865649e-04 2.426175e-03 < Transition dipole moment: 39 -> 48 -1.101796e-04 -1.001837e-04 4.495313e-05 1.555542e-04 -2.800486e-04 -2.546417e-04 1.142595e-04 3.953794e-04 < Transition dipole moment: 39 -> 49 2.291488e-04 9.379154e-05 -8.540651e-07 2.476020e-04 5.824383e-04 2.383944e-04 -2.170817e-06 6.293417e-04 < Transition dipole moment: 40 -> 41 -1.020776e-01 1.838504e-02 -4.700181e-04 1.037211e-01 -2.594555e-01 4.673013e-02 -1.194667e-03 2.636329e-01 < Transition dipole moment: 40 -> 42 -3.890025e-03 8.564058e-04 -4.490797e-04 4.008416e-03 -9.887459e-03 2.176767e-03 -1.141447e-03 1.018838e-02 < Transition dipole moment: 40 -> 43 -1.561218e-03 -2.916303e-04 -2.902219e-05 1.588488e-03 -3.968222e-03 -7.412503e-04 -7.376706e-05 4.037534e-03 < Transition dipole moment: 40 -> 44 1.445293e-04 -1.512911e-04 4.402755e-05 2.138133e-04 3.673568e-04 -3.845436e-04 1.119069e-04 5.434592e-04 < Transition dipole moment: 40 -> 45 7.912939e-04 1.400287e-06 5.059019e-05 7.929107e-04 2.011269e-03 3.559176e-06 1.285875e-04 2.015378e-03 < Transition dipole moment: 40 -> 46 3.759600e-03 -4.198061e-04 1.599494e-04 3.786346e-03 9.555953e-03 -1.067041e-03 4.065510e-04 9.623933e-03 < Transition dipole moment: 40 -> 47 1.711940e-02 -1.953677e-03 5.667063e-04 1.723983e-02 4.351317e-02 -4.965753e-03 1.440424e-03 4.381929e-02 < Transition dipole moment: 40 -> 48 6.245209e-03 -1.026959e-03 2.684262e-05 6.329139e-03 1.587374e-02 -2.610269e-03 6.822714e-05 1.608707e-02 < Transition dipole moment: 40 -> 49 -1.470759e-04 -2.721896e-04 2.337084e-05 3.102656e-04 -3.738298e-04 -6.918372e-04 5.940275e-05 7.886166e-04 < Transition dipole moment: 41 -> 42 4.208363e-03 -1.084475e-03 -1.393736e-04 4.348084e-03 1.069659e-02 -2.756460e-03 -3.542525e-04 1.105173e-02 < Transition dipole moment: 41 -> 43 3.526675e-04 -5.978264e-04 -1.996893e-04 7.222511e-04 8.963916e-04 -1.519523e-03 -5.075596e-04 1.835779e-03 < Transition dipole moment: 41 -> 44 -2.389517e-04 3.041748e-04 2.861075e-05 3.878644e-04 -6.073548e-04 7.731354e-04 7.272129e-05 9.858532e-04 < Transition dipole moment: 41 -> 45 3.064856e-04 -2.190796e-04 -4.739692e-05 3.797048e-04 7.790088e-04 -5.568448e-04 -1.204710e-04 9.651135e-04 < Transition dipole moment: 41 -> 46 -1.548204e-04 -4.011479e-05 1.045539e-05 1.602743e-04 -3.935142e-04 -1.019617e-04 2.657495e-05 4.073768e-04 < Transition dipole moment: 41 -> 47 2.588959e-03 -3.291656e-04 4.212794e-05 2.610140e-03 6.580479e-03 -8.366556e-04 1.070786e-04 6.634317e-03 < Transition dipole moment: 41 -> 48 -9.235748e-03 2.490135e-03 3.378344e-04 9.571517e-03 -2.347493e-02 6.329292e-03 8.586896e-04 2.432837e-02 < Transition dipole moment: 41 -> 49 1.182863e-03 -5.024262e-04 -1.930722e-04 1.299567e-03 3.006539e-03 -1.277040e-03 -4.907408e-04 3.303171e-03 < Transition dipole moment: 42 -> 43 -5.480879e-03 -3.200952e-04 4.174151e-05 5.490376e-03 -1.393101e-02 -8.136009e-04 1.060964e-04 1.395515e-02 < Transition dipole moment: 42 -> 44 -3.393919e-03 -1.352029e-03 -7.102314e-04 3.721707e-03 -8.626484e-03 -3.436517e-03 -1.805228e-03 9.459637e-03 < Transition dipole moment: 42 -> 45 7.612032e-05 3.750461e-05 2.737805e-06 8.490227e-05 1.934786e-04 9.532724e-05 6.958808e-06 2.158001e-04 < Transition dipole moment: 42 -> 46 -4.110236e-04 -2.840288e-05 3.149999e-05 4.132062e-04 -1.044718e-03 -7.219293e-05 8.006499e-05 1.050266e-03 < Transition dipole moment: 42 -> 47 -8.585298e-04 -1.574501e-05 2.382243e-05 8.590045e-04 -2.182165e-03 -4.001984e-05 6.055058e-05 2.183372e-03 < Transition dipole moment: 42 -> 48 -6.385269e-04 3.581472e-04 -7.217406e-06 7.321463e-04 -1.622974e-03 9.103196e-04 -1.834482e-05 1.860931e-03 < Transition dipole moment: 42 -> 49 -3.255613e-03 -2.484986e-04 -1.398086e-05 3.265113e-03 -8.274946e-03 -6.316207e-04 -3.553580e-05 8.299092e-03 < Transition dipole moment: 43 -> 44 1.684086e-03 4.555048e-04 1.603652e-04 1.751955e-03 4.280519e-03 1.157778e-03 4.076079e-04 4.453026e-03 < Transition dipole moment: 43 -> 45 3.867451e-03 6.173320e-04 1.458987e-04 3.919128e-03 9.830082e-03 1.569102e-03 3.708377e-04 9.961431e-03 < Transition dipole moment: 43 -> 46 1.754945e-03 3.118571e-05 5.800258e-05 1.756181e-03 4.460627e-03 7.926619e-05 1.474279e-04 4.463766e-03 < Transition dipole moment: 43 -> 47 4.810599e-03 -8.761754e-04 2.967023e-06 4.889740e-03 1.222733e-02 -2.227016e-03 7.541421e-06 1.242848e-02 < Transition dipole moment: 43 -> 48 -3.295392e-03 5.658013e-04 -4.179621e-04 3.369634e-03 -8.376052e-03 1.438124e-03 -1.062354e-03 8.564756e-03 < Transition dipole moment: 43 -> 49 -1.869811e-02 -7.805058e-04 -5.673579e-04 1.872299e-02 -4.752586e-02 -1.983848e-03 -1.442080e-03 4.758910e-02 < Transition dipole moment: 44 -> 45 -1.838614e-04 -4.644791e-05 -1.474496e-05 1.902100e-04 -4.673292e-04 -1.180588e-04 -3.747795e-05 4.834657e-04 < Transition dipole moment: 44 -> 46 -3.159055e-04 -6.166327e-05 -8.742923e-06 3.219861e-04 -8.029518e-04 -1.567324e-04 -2.222230e-05 8.184072e-04 < Transition dipole moment: 44 -> 47 1.793374e-04 2.136762e-05 -4.994236e-06 1.806749e-04 4.558302e-04 5.431108e-05 -1.269409e-05 4.592298e-04 < Transition dipole moment: 44 -> 48 -3.387676e-04 -7.034582e-05 -1.348096e-05 3.462568e-04 -8.610615e-04 -1.788013e-04 -3.426519e-05 8.800971e-04 < Transition dipole moment: 44 -> 49 2.808313e-04 8.336099e-05 -5.817151e-05 2.986624e-04 7.138022e-04 2.118825e-04 -1.478573e-04 7.591242e-04 < Transition dipole moment: 45 -> 46 -4.227283e-01 -7.947779e-02 -1.795528e-03 4.301385e-01 -1.074468e+00 -2.020124e-01 -4.563777e-03 1.093303e+00 < Transition dipole moment: 45 -> 47 1.001655e-01 1.625176e-02 1.736025e-03 1.014902e-01 2.545953e-01 4.130786e-02 4.412537e-03 2.579623e-01 < Transition dipole moment: 45 -> 48 -1.827397e-02 2.926621e-03 -2.026233e-03 1.861743e-02 -4.644781e-02 7.438729e-03 -5.150172e-03 4.732080e-02 < Transition dipole moment: 45 -> 49 -3.718014e-03 -4.948155e-04 -1.285503e-04 3.752998e-03 -9.450251e-03 -1.257696e-03 -3.267422e-04 9.539173e-03 < Transition dipole moment: 46 -> 47 -1.121055e-01 -1.489896e-03 8.263245e-03 1.124195e-01 -2.849438e-01 -3.786940e-03 2.100308e-02 2.857419e-01 < Transition dipole moment: 46 -> 48 -8.300975e-02 3.661279e-03 1.313868e-03 8.310084e-02 -2.109898e-01 9.306045e-03 3.339520e-03 2.112213e-01 < Transition dipole moment: 46 -> 49 -2.156858e-03 2.134531e-05 -4.873781e-05 2.157514e-03 -5.482186e-03 5.425439e-05 -1.238792e-04 5.483854e-03 < Transition dipole moment: 47 -> 48 -3.034428e-01 5.755556e-02 -1.752981e-03 3.088580e-01 -7.712748e-01 1.462917e-01 -4.455634e-03 7.850388e-01 < Transition dipole moment: 47 -> 49 -4.762302e-03 1.004474e-03 2.290288e-05 4.867136e-03 -1.210457e-02 2.553118e-03 5.821332e-05 1.237103e-02 < Transition dipole moment: 48 -> 49 7.943761e-04 -4.467878e-04 3.873468e-04 9.902981e-04 2.019103e-03 -1.135622e-03 9.845375e-04 2.517087e-03 > Transition dipole moment: 0 -> 1 -1.068793e-03 3.739911e-04 6.905418e-03 6.997641e-03 -2.716602e-03 9.505907e-04 1.755182e-02 1.778623e-02 > Transition dipole moment: 0 -> 2 2.999788e-06 1.007676e-05 2.092481e-04 2.095121e-04 7.624702e-06 2.561256e-05 5.318557e-04 5.325267e-04 > Transition dipole moment: 0 -> 3 -3.057853e-02 -4.686898e-03 6.229789e-03 3.155668e-02 -7.772290e-02 -1.191291e-02 1.583455e-02 8.020909e-02 > Transition dipole moment: 0 -> 4 -1.356782e-01 4.650784e-03 1.929917e-03 1.357716e-01 -3.448598e-01 1.182112e-02 4.905361e-03 3.450972e-01 > Transition dipole moment: 0 -> 5 -2.159529e-03 1.945418e-04 2.836794e-04 2.186752e-03 -5.488975e-03 4.944761e-04 7.210412e-04 5.558170e-03 > Transition dipole moment: 0 -> 6 -7.959588e-03 -1.247372e-02 -1.687334e-01 1.693810e-01 -2.023126e-02 -3.170504e-02 -4.288777e-01 4.305236e-01 > Transition dipole moment: 0 -> 7 -4.744691e-02 8.952203e-03 -3.488489e-03 4.840992e-02 -1.205980e-01 2.275423e-02 -8.866856e-03 1.230458e-01 > Transition dipole moment: 0 -> 8 1.352147e-04 2.605428e-03 8.230533e-03 8.634130e-03 3.436816e-04 6.622338e-03 2.091993e-02 2.194577e-02 > Transition dipole moment: 0 -> 9 -1.128826e-02 2.318782e-02 4.644452e-01 4.651607e-01 -2.869190e-02 5.893757e-02 1.180502e+00 1.182321e+00 > Transition dipole moment: 0 -> 10 2.858834e-03 2.081744e-02 2.552678e-02 3.306290e-02 7.266433e-03 5.291267e-02 6.488261e-02 8.403752e-02 > Transition dipole moment: 0 -> 11 1.212568e-02 1.318350e-02 8.795696e-04 1.793350e-02 3.082041e-02 3.350911e-02 2.235643e-03 4.558241e-02 > Transition dipole moment: 0 -> 12 -4.331821e-03 -4.910686e-02 1.577519e-01 1.652752e-01 -1.101039e-02 -1.248172e-01 4.009654e-01 4.200878e-01 > Transition dipole moment: 0 -> 13 6.593727e-02 1.890973e-01 1.027288e-01 2.250749e-01 1.675959e-01 4.806375e-01 2.611107e-01 5.720836e-01 > Transition dipole moment: 0 -> 14 -7.343803e-03 -1.530083e-01 3.471210e-01 3.794186e-01 -1.866609e-02 -3.889085e-01 8.822938e-01 9.643861e-01 > Transition dipole moment: 0 -> 15 6.853604e-04 -1.915797e-03 -3.595508e-04 2.066222e-03 1.742013e-03 -4.869472e-03 -9.138873e-04 5.251814e-03 > Transition dipole moment: 0 -> 16 7.236926e-04 -1.499817e-03 8.347089e-02 8.348750e-02 1.839444e-03 -3.812156e-03 2.121619e-01 2.122041e-01 > Transition dipole moment: 0 -> 17 9.579808e-02 -6.534804e-03 -1.148193e-03 9.602757e-02 2.434945e-01 -1.660982e-02 -2.918417e-03 2.440778e-01 > Transition dipole moment: 0 -> 18 5.539641e-01 -1.624406e-02 1.318316e-04 5.542022e-01 1.408036e+00 -4.128829e-02 3.350826e-04 1.408642e+00 > Transition dipole moment: 0 -> 19 -4.435271e-04 -1.428970e-03 4.425951e-03 4.672014e-03 -1.127334e-03 -3.632079e-03 1.124965e-02 1.187508e-02 > Transition dipole moment: 0 -> 20 -4.626868e-03 4.932033e-03 1.050263e-03 6.843677e-03 -1.176033e-02 1.253598e-02 2.669504e-03 1.739490e-02 > Transition dipole moment: 0 -> 21 -5.489818e-03 1.620835e-02 1.754670e-01 1.762995e-01 -1.395373e-02 4.119753e-02 4.459927e-01 4.481087e-01 > Transition dipole moment: 0 -> 22 -1.892113e-03 1.735929e-03 -2.280143e-04 2.577893e-03 -4.809272e-03 4.412292e-03 -5.795548e-04 6.552351e-03 > Transition dipole moment: 0 -> 23 2.812256e-04 -4.508223e-04 1.578213e-03 1.665258e-03 7.148043e-04 -1.145876e-03 4.011417e-03 4.232664e-03 > Transition dipole moment: 0 -> 24 -8.664958e-04 1.901476e-03 2.677617e-03 3.396478e-03 -2.202413e-03 4.833072e-03 6.805825e-03 8.632987e-03 > Transition dipole moment: 0 -> 25 -3.244250e-03 1.326496e-02 -2.973986e-03 1.397601e-02 -8.246064e-03 3.371617e-02 -7.559120e-03 3.552348e-02 > Transition dipole moment: 0 -> 26 -5.535662e-03 1.922831e-01 -1.481088e-02 1.929321e-01 -1.407025e-02 4.887350e-01 -3.764551e-02 4.903846e-01 > Transition dipole moment: 0 -> 27 6.983246e-02 -5.289176e-03 6.823228e-05 7.003251e-02 1.774964e-01 -1.344375e-02 1.734292e-04 1.780049e-01 > Transition dipole moment: 0 -> 28 -1.012039e-03 -1.805832e-05 3.499958e-03 3.643385e-03 -2.572347e-03 -4.589969e-05 8.896007e-03 9.260563e-03 > Transition dipole moment: 0 -> 29 1.191572e-03 6.328003e-04 3.580994e-03 3.826722e-03 3.028674e-03 1.608418e-03 9.101981e-03 9.726558e-03 > Transition dipole moment: 0 -> 30 4.514613e-02 -1.522240e-02 5.132506e-03 4.791907e-02 1.147500e-01 -3.869149e-02 1.304553e-02 1.217981e-01 > Transition dipole moment: 0 -> 31 -9.352853e-04 6.748310e-03 -2.447334e-02 2.540391e-02 -2.377259e-03 1.715250e-02 -6.220504e-02 6.457032e-02 > Transition dipole moment: 0 -> 32 -1.785831e-02 -2.357404e-02 -7.217975e-03 3.044263e-02 -4.539130e-02 -5.991925e-02 -1.834627e-02 7.737746e-02 > Transition dipole moment: 0 -> 33 1.148550e-03 -1.137996e-02 5.449116e-02 5.567863e-02 2.919323e-03 -2.892498e-02 1.385028e-01 1.415210e-01 > Transition dipole moment: 0 -> 34 2.210630e-02 5.015821e-02 1.514746e-02 5.686809e-02 5.618861e-02 1.274895e-01 3.850100e-02 1.445443e-01 > Transition dipole moment: 0 -> 35 6.244514e-02 1.114908e-02 -8.088046e-03 6.394618e-02 1.587197e-01 2.833815e-02 -2.055777e-02 1.625350e-01 > Transition dipole moment: 0 -> 36 9.716194e-03 -1.088932e-02 3.268562e-02 3.579569e-02 2.469611e-02 -2.767789e-02 8.307858e-02 9.098359e-02 > Transition dipole moment: 0 -> 37 -2.560183e-02 3.761488e-02 2.154838e-02 5.034546e-02 -6.507338e-02 9.560750e-02 5.477053e-02 1.279654e-01 > Transition dipole moment: 0 -> 38 1.963125e-02 -3.135946e-02 1.573909e-02 4.020598e-02 4.989766e-02 -7.970781e-02 4.000479e-02 1.021934e-01 > Transition dipole moment: 0 -> 39 9.747886e-02 -2.856005e-03 3.320506e-03 9.757720e-02 2.477666e-01 -7.259242e-03 8.439886e-03 2.480166e-01 > Transition dipole moment: 0 -> 40 -2.103129e-02 2.862016e-03 2.170248e-02 3.035628e-02 -5.345622e-02 7.274519e-03 5.516220e-02 7.715799e-02 > Transition dipole moment: 0 -> 41 7.896889e-02 -2.063560e-02 -2.574638e-03 8.166114e-02 2.007189e-01 -5.245048e-02 -6.544078e-03 2.075620e-01 > Transition dipole moment: 0 -> 42 2.222399e-01 -1.858076e-02 -2.072053e-03 2.230249e-01 5.648776e-01 -4.722759e-02 -5.266633e-03 5.668729e-01 > Transition dipole moment: 0 -> 43 -4.379431e-02 2.849735e-03 9.479267e-04 4.389716e-02 -1.113140e-01 7.243305e-03 2.409390e-03 1.115755e-01 > Transition dipole moment: 0 -> 44 -1.402690e-03 3.158511e-03 7.328222e-02 7.336367e-02 -3.565284e-03 8.028136e-03 1.862649e-01 1.864719e-01 > Transition dipole moment: 0 -> 45 -9.707777e-03 8.805926e-02 3.080064e-03 8.864627e-02 -2.467471e-02 2.238244e-01 7.828745e-03 2.253164e-01 > Transition dipole moment: 0 -> 46 2.642147e-01 -2.962351e-03 1.771424e-03 2.642372e-01 6.715668e-01 -7.529547e-03 4.502511e-03 6.716241e-01 > Transition dipole moment: 0 -> 47 -6.201352e-02 -4.430592e-03 1.906214e-03 6.220080e-02 -1.576227e-01 -1.126144e-02 4.845112e-03 1.580987e-01 > Transition dipole moment: 0 -> 48 7.197395e-03 -1.687128e-03 -3.444346e-02 3.522784e-02 1.829396e-02 -4.288252e-03 -8.754656e-02 8.954026e-02 > Transition dipole moment: 0 -> 49 1.597646e-02 -3.510318e-02 2.236435e-03 3.863266e-02 4.060813e-02 -8.922341e-02 5.684453e-03 9.819445e-02 > Transition dipole moment: 1 -> 2 3.991333e-02 -8.150393e-04 2.624517e-04 3.992251e-02 1.014496e-01 -2.071624e-03 6.670859e-04 1.014729e-01 > Transition dipole moment: 1 -> 3 -1.372927e-02 2.803548e-04 -9.027736e-05 1.373243e-02 -3.489633e-02 7.125909e-04 -2.294622e-04 3.490436e-02 > Transition dipole moment: 1 -> 4 4.531617e-03 -9.253665e-05 2.979783e-05 4.532660e-03 1.151822e-02 -2.352047e-04 7.573855e-05 1.152087e-02 > Transition dipole moment: 1 -> 5 -3.259011e-04 6.654974e-06 -2.142976e-06 3.259760e-04 -8.283580e-04 1.691526e-05 -5.446902e-06 8.285486e-04 > Transition dipole moment: 1 -> 6 3.115753e-01 -6.362438e-03 2.048776e-03 3.116470e-01 7.919455e-01 -1.617171e-02 5.207470e-03 7.921277e-01 > Transition dipole moment: 1 -> 7 1.191785e-02 -2.433651e-04 7.836628e-05 1.192059e-02 3.029215e-02 -6.185726e-04 1.991872e-04 3.029912e-02 > Transition dipole moment: 1 -> 8 -1.585355e-02 3.237332e-04 -1.042457e-04 1.585720e-02 -4.029572e-02 8.228478e-04 -2.649662e-04 4.030499e-02 > Transition dipole moment: 1 -> 9 1.452015e-01 -2.965047e-03 9.547781e-04 1.452349e-01 3.690654e-01 -7.536399e-03 2.426804e-03 3.691503e-01 > Transition dipole moment: 1 -> 10 5.678518e-03 -1.159566e-04 3.733932e-05 5.679824e-03 1.443335e-02 -2.947324e-04 9.490711e-05 1.443668e-02 > Transition dipole moment: 1 -> 11 -2.023206e-04 4.131432e-06 -1.330367e-06 2.023671e-04 -5.142477e-04 1.050106e-05 -3.381457e-06 5.143660e-04 > Transition dipole moment: 1 -> 12 -1.645333e-02 3.359808e-04 -1.081896e-04 1.645712e-02 -4.182021e-02 8.539782e-04 -2.749905e-04 4.182983e-02 > Transition dipole moment: 1 -> 13 -5.599247e-03 1.143379e-04 -3.681807e-05 5.600535e-03 -1.423187e-02 2.906180e-04 -9.358223e-05 1.423514e-02 > Transition dipole moment: 1 -> 14 -9.527873e-03 1.945613e-04 -6.265091e-05 9.530065e-03 -2.421744e-02 4.945257e-04 -1.592428e-04 2.422301e-02 > Transition dipole moment: 1 -> 15 5.569576e-04 -1.137320e-05 3.662297e-06 5.570857e-04 1.415645e-03 -2.890780e-05 9.308633e-06 1.415971e-03 > Transition dipole moment: 1 -> 16 -1.790925e-03 3.657109e-05 -1.177630e-05 1.791337e-03 -4.552078e-03 9.295446e-05 -2.993237e-05 4.553125e-03 > Transition dipole moment: 1 -> 17 1.147362e-04 -2.342940e-06 7.544526e-07 1.147626e-04 2.916304e-04 -5.955160e-06 1.917628e-06 2.916975e-04 > Transition dipole moment: 1 -> 18 1.244337e-04 -2.540963e-06 8.182185e-07 1.244623e-04 3.162789e-04 -6.458486e-06 2.079704e-06 3.163516e-04 > Transition dipole moment: 1 -> 19 -1.582914e-02 3.232346e-04 -1.040852e-04 1.583278e-02 -4.023367e-02 8.215807e-04 -2.645581e-04 4.024293e-02 > Transition dipole moment: 1 -> 20 -4.993849e-03 1.019755e-04 -3.283726e-05 4.994998e-03 -1.269310e-02 2.591960e-04 -8.346400e-05 1.269602e-02 > Transition dipole moment: 1 -> 21 -7.015403e-04 1.432561e-05 -4.613007e-06 7.017018e-04 -1.783138e-03 3.641208e-05 -1.172510e-05 1.783548e-03 > Transition dipole moment: 1 -> 22 -4.024708e-05 8.218546e-07 -2.646463e-07 4.025634e-05 -1.022979e-04 2.088946e-06 -6.726640e-07 1.023214e-04 > Transition dipole moment: 1 -> 23 -6.709991e-05 1.370195e-06 -4.412182e-07 6.711535e-05 -1.705510e-04 3.482690e-06 -1.121465e-06 1.705902e-04 > Transition dipole moment: 1 -> 24 -2.285577e-05 4.667199e-07 -1.502890e-07 2.286102e-05 -5.809357e-05 1.186284e-06 -3.819966e-07 5.810694e-05 > Transition dipole moment: 1 -> 25 -9.571230e-06 1.954467e-07 -6.293601e-08 9.573432e-06 -2.432765e-05 4.967761e-07 -1.599674e-07 2.433324e-05 > Transition dipole moment: 1 -> 26 3.246153e-05 -6.628719e-07 2.134521e-07 3.246900e-05 8.250901e-05 -1.684853e-06 5.425413e-07 8.252799e-05 > Transition dipole moment: 1 -> 27 2.725636e-04 -5.565811e-06 1.792253e-06 2.726263e-04 6.927877e-04 -1.414688e-05 4.555454e-06 6.929471e-04 > Transition dipole moment: 1 -> 28 -6.114460e-05 1.248587e-06 -4.020588e-07 6.115867e-05 -1.554141e-04 3.173591e-06 -1.021932e-06 1.554499e-04 > Transition dipole moment: 1 -> 29 1.182519e-05 -2.414732e-07 7.775704e-08 1.182791e-05 3.005665e-05 -6.137637e-07 1.976387e-07 3.006357e-05 > Transition dipole moment: 1 -> 30 4.658948e-04 -9.513677e-06 3.063510e-06 4.660020e-04 1.184187e-03 -2.418136e-05 7.786667e-06 1.184459e-03 > Transition dipole moment: 1 -> 31 4.354693e-03 -8.892383e-05 2.863446e-05 4.355695e-03 1.106853e-02 -2.260219e-04 7.278156e-05 1.107108e-02 > Transition dipole moment: 1 -> 32 1.417598e-03 -2.894766e-05 9.321470e-06 1.417924e-03 3.603174e-03 -7.357764e-05 2.369282e-05 3.604003e-03 > Transition dipole moment: 1 -> 33 4.569702e-03 -9.331436e-05 3.004826e-05 4.570754e-03 1.161503e-02 -2.371815e-04 7.637508e-05 1.161770e-02 > Transition dipole moment: 1 -> 34 1.438115e-03 -2.936664e-05 9.456385e-06 1.438446e-03 3.655325e-03 -7.464257e-05 2.403574e-05 3.656166e-03 > Transition dipole moment: 1 -> 35 -5.301858e-04 1.082651e-05 -3.486258e-06 5.303078e-04 -1.347598e-03 2.751826e-05 -8.861186e-06 1.347908e-03 > Transition dipole moment: 1 -> 36 3.441192e-06 -7.026992e-08 2.262770e-08 3.441983e-06 8.746639e-06 -1.786083e-07 5.751388e-08 8.748651e-06 > Transition dipole moment: 1 -> 37 -4.886443e-04 9.978228e-06 -3.213101e-06 4.887568e-04 -1.242010e-03 2.536213e-05 -8.166889e-06 1.242296e-03 > Transition dipole moment: 1 -> 38 -6.438984e-04 1.314855e-05 -4.233980e-06 6.440465e-04 -1.636627e-03 3.342029e-05 -1.076171e-05 1.637003e-03 > Transition dipole moment: 1 -> 39 1.119375e-04 -2.285788e-06 7.360493e-07 1.119632e-04 2.845167e-04 -5.809896e-06 1.870851e-06 2.845822e-04 > Transition dipole moment: 1 -> 40 -1.820469e-04 3.717440e-06 -1.197057e-06 1.820888e-04 -4.627173e-04 9.448792e-06 -3.042616e-06 4.628237e-04 > Transition dipole moment: 1 -> 41 8.357829e-05 -1.706688e-06 5.495725e-07 8.359752e-05 2.124349e-04 -4.337968e-06 1.396874e-06 2.124838e-04 > Transition dipole moment: 1 -> 42 2.794647e-04 -5.706734e-06 1.837632e-06 2.795290e-04 7.103287e-04 -1.450507e-05 4.670795e-06 7.104921e-04 > Transition dipole moment: 1 -> 43 8.759910e-05 -1.788794e-06 5.760115e-07 8.761926e-05 2.226548e-04 -4.546661e-06 1.464075e-06 2.227060e-04 > Transition dipole moment: 1 -> 44 -7.572062e-06 1.546232e-07 -4.979040e-08 7.573805e-06 -1.924627e-05 3.930131e-07 -1.265546e-07 1.925069e-05 > Transition dipole moment: 1 -> 45 2.115027e-06 -4.318932e-08 1.390744e-08 2.115513e-06 5.375862e-06 -1.097763e-07 3.534920e-08 5.377099e-06 > Transition dipole moment: 1 -> 46 1.294502e-04 -2.643403e-06 8.512051e-07 1.294800e-04 3.290297e-04 -6.718861e-06 2.163548e-06 3.291054e-04 > Transition dipole moment: 1 -> 47 -8.657138e-05 1.767807e-06 -5.692536e-07 8.659130e-05 -2.200425e-04 4.493319e-06 -1.446899e-06 2.200932e-04 > Transition dipole moment: 1 -> 48 -4.648857e-05 9.493071e-07 -3.056874e-07 4.649926e-05 -1.181622e-04 2.412898e-06 -7.769801e-07 1.181894e-04 > Transition dipole moment: 1 -> 49 1.677689e-05 -3.425879e-07 1.103171e-07 1.678075e-05 4.264261e-05 -8.707717e-07 2.803982e-07 4.265242e-05 > Transition dipole moment: 2 -> 3 -4.053688e-04 8.252392e-06 -2.669630e-06 4.054616e-04 -1.030345e-03 2.097549e-05 -6.785524e-06 1.030581e-03 > Transition dipole moment: 2 -> 4 -1.488074e-04 3.645715e-06 -8.799800e-07 1.488546e-04 -3.782307e-04 9.266485e-06 -2.236686e-06 3.783508e-04 > Transition dipole moment: 2 -> 5 -1.575307e-05 3.340668e-07 -1.015750e-07 1.575694e-05 -4.004031e-05 8.491132e-07 -2.581780e-07 4.005014e-05 > Transition dipole moment: 2 -> 6 9.476577e-03 -1.935259e-04 6.231167e-05 9.478758e-03 2.408706e-02 -4.918937e-04 1.583805e-04 2.409260e-02 > Transition dipole moment: 2 -> 7 2.574945e-04 -5.036151e-06 1.729183e-06 2.575496e-04 6.544859e-04 -1.280062e-05 4.395145e-06 6.546258e-04 > Transition dipole moment: 2 -> 8 -4.846240e-04 9.901905e-06 -3.185728e-06 4.847356e-04 -1.231792e-03 2.516814e-05 -8.097314e-06 1.232075e-03 > Transition dipole moment: 2 -> 9 4.414564e-03 -9.014829e-05 2.902784e-05 4.415580e-03 1.122070e-02 -2.291341e-04 7.378142e-05 1.122329e-02 > Transition dipole moment: 2 -> 10 1.731834e-04 -3.537662e-06 1.138577e-06 1.732233e-04 4.401885e-04 -8.991841e-06 2.893976e-06 4.402898e-04 > Transition dipole moment: 2 -> 11 1.244272e-06 -4.107210e-08 5.639856e-09 1.244963e-06 3.162625e-06 -1.043949e-07 1.433509e-08 3.164380e-06 > Transition dipole moment: 2 -> 12 -5.009630e-04 1.023154e-05 -3.293816e-06 5.010783e-04 -1.273321e-03 2.600599e-05 -8.372047e-06 1.273614e-03 > Transition dipole moment: 2 -> 13 -1.629141e-04 3.311309e-06 -1.073753e-06 1.629513e-04 -4.140864e-04 8.416510e-06 -2.729208e-06 4.141809e-04 > Transition dipole moment: 2 -> 14 -2.917145e-04 5.961318e-06 -1.917460e-06 2.917817e-04 -7.414644e-04 1.515216e-05 -4.873697e-06 7.416352e-04 > Transition dipole moment: 2 -> 15 1.700256e-05 -3.473504e-07 1.117760e-07 1.700648e-05 4.321621e-05 -8.828767e-07 2.841063e-07 4.322616e-05 > Transition dipole moment: 2 -> 16 -5.445113e-05 1.111931e-06 -3.580413e-07 5.446366e-05 -1.384010e-04 2.826248e-06 -9.100504e-07 1.384328e-04 > Transition dipole moment: 2 -> 17 6.228283e-06 -1.329888e-07 4.001217e-08 6.229832e-06 1.583072e-05 -3.380238e-07 1.017008e-07 1.583466e-05 > Transition dipole moment: 2 -> 18 7.992268e-06 -1.721221e-07 5.110625e-08 7.994285e-06 2.031432e-05 -4.374908e-07 1.298992e-07 2.031945e-05 > Transition dipole moment: 2 -> 19 -4.811696e-04 9.825620e-06 -3.163946e-06 4.812803e-04 -1.223011e-03 2.497424e-05 -8.041950e-06 1.223293e-03 > Transition dipole moment: 2 -> 20 -1.518141e-04 3.100113e-06 -9.982538e-07 1.518490e-04 -3.858729e-04 7.879703e-06 -2.537309e-06 3.859617e-04 > Transition dipole moment: 2 -> 21 -2.128060e-05 4.344614e-07 -1.399466e-07 2.128549e-05 -5.408990e-05 1.104291e-06 -3.557088e-07 5.410234e-05 > Transition dipole moment: 2 -> 22 -3.499060e-06 7.627237e-08 -2.222590e-08 3.499962e-06 -8.893726e-06 1.938651e-07 -5.649262e-08 8.896018e-06 > Transition dipole moment: 2 -> 23 -2.038440e-06 4.162289e-08 -1.340425e-08 2.038909e-06 -5.181199e-06 1.057949e-07 -3.407022e-08 5.182391e-06 > Transition dipole moment: 2 -> 24 -1.406605e-06 3.023120e-08 -9.004473e-09 1.406959e-06 -3.575235e-06 7.684006e-08 -2.288709e-08 3.576133e-06 > Transition dipole moment: 2 -> 25 -2.910316e-07 5.943136e-09 -1.913657e-09 2.910986e-07 -7.397288e-07 1.510595e-08 -4.864033e-09 7.398990e-07 > Transition dipole moment: 2 -> 26 1.126049e-06 -2.328930e-08 7.356485e-09 1.126314e-06 2.862131e-06 -5.919552e-08 1.869832e-08 2.862804e-06 > Transition dipole moment: 2 -> 27 8.625021e-06 -1.768450e-07 5.659731e-08 8.627019e-06 2.192262e-05 -4.494952e-07 1.438560e-07 2.192770e-05 > Transition dipole moment: 2 -> 28 -1.955943e-06 4.014699e-08 -1.282792e-08 1.956397e-06 -4.971511e-06 1.020435e-07 -3.260532e-08 4.972665e-06 > Transition dipole moment: 2 -> 29 4.839431e-07 -1.014595e-08 3.139390e-09 4.840596e-07 1.230061e-06 -2.578845e-08 7.979535e-09 1.230357e-06 > Transition dipole moment: 2 -> 30 1.591532e-05 -3.287093e-07 1.040490e-07 1.591906e-05 4.045273e-05 -8.354959e-07 2.644663e-07 4.046222e-05 > Transition dipole moment: 2 -> 31 1.323587e-04 -2.702773e-06 8.703336e-07 1.323892e-04 3.364223e-04 -6.869765e-06 2.212168e-06 3.364997e-04 > Transition dipole moment: 2 -> 32 4.288346e-05 -8.752514e-07 2.820531e-07 4.289332e-05 1.089989e-04 -2.224668e-06 7.169077e-07 1.090240e-04 > Transition dipole moment: 2 -> 33 1.389325e-04 -2.837092e-06 9.135468e-07 1.389645e-04 3.531313e-04 -7.211171e-06 2.322005e-06 3.532125e-04 > Transition dipole moment: 2 -> 34 4.359160e-05 -8.898905e-07 2.866805e-07 4.360162e-05 1.107988e-04 -2.261877e-06 7.286692e-07 1.108243e-04 > Transition dipole moment: 2 -> 35 -1.655609e-05 3.390114e-07 -1.087140e-07 1.655992e-05 -4.208140e-05 8.616813e-07 -2.763234e-07 4.209112e-05 > Transition dipole moment: 2 -> 36 -8.163278e-10 2.399858e-10 3.087177e-11 8.514325e-10 -2.074899e-09 6.099831e-10 7.846824e-11 2.164126e-09 > Transition dipole moment: 2 -> 37 -1.447353e-05 2.947484e-07 -9.530183e-08 1.447685e-05 -3.678805e-05 7.491758e-07 -2.422331e-07 3.679648e-05 > Transition dipole moment: 2 -> 38 -1.988095e-05 4.066270e-07 -1.306220e-07 1.988554e-05 -5.053236e-05 1.033543e-06 -3.320080e-07 5.054401e-05 > Transition dipole moment: 2 -> 39 4.314142e-06 -9.002686e-08 2.805444e-08 4.315172e-06 1.096546e-05 -2.288255e-07 7.130728e-08 1.096808e-05 > Transition dipole moment: 2 -> 40 -5.695291e-06 1.166415e-07 -3.739405e-08 5.696608e-06 -1.447599e-05 2.964733e-07 -9.504622e-08 1.447934e-05 > Transition dipole moment: 2 -> 41 3.170786e-06 -6.608332e-08 2.063297e-08 3.171542e-06 8.059336e-06 -1.679671e-07 5.244378e-08 8.061257e-06 > Transition dipole moment: 2 -> 42 1.035185e-05 -2.153209e-07 6.743061e-08 1.035431e-05 2.631178e-05 -5.472913e-07 1.713916e-07 2.631803e-05 > Transition dipole moment: 2 -> 43 2.583958e-06 -5.259812e-08 1.701800e-08 2.584550e-06 6.567768e-06 -1.336911e-07 4.325546e-08 6.569271e-06 > Transition dipole moment: 2 -> 44 -2.421118e-07 4.969282e-09 -1.587910e-09 2.421680e-07 -6.153870e-07 1.263066e-08 -4.036065e-09 6.155298e-07 > Transition dipole moment: 2 -> 45 7.761024e-08 -1.613036e-09 5.057502e-10 7.762865e-08 1.972656e-07 -4.099929e-09 1.285489e-09 1.973124e-07 > Transition dipole moment: 2 -> 46 4.774694e-06 -9.927938e-08 3.110749e-08 4.775827e-06 1.213606e-05 -2.523431e-07 7.906737e-08 1.213894e-05 > Transition dipole moment: 2 -> 47 -2.943495e-06 6.076776e-08 -1.924782e-08 2.944185e-06 -7.481619e-06 1.544563e-07 -4.892308e-08 7.483373e-06 > Transition dipole moment: 2 -> 48 -1.387309e-06 2.827452e-08 -9.131176e-09 1.387627e-06 -3.526189e-06 7.186667e-08 -2.320914e-08 3.526998e-06 > Transition dipole moment: 2 -> 49 5.722773e-07 -1.181803e-08 3.741611e-09 5.724115e-07 1.454584e-06 -3.003845e-08 9.510229e-09 1.454925e-06 > Transition dipole moment: 3 -> 4 3.745545e-03 4.065940e-04 -6.667749e-05 3.768139e-03 9.520228e-03 1.033459e-03 -1.694773e-04 9.577657e-03 > Transition dipole moment: 3 -> 5 -2.030381e-02 2.633931e-04 -9.093177e-05 2.030572e-02 -5.160714e-02 6.694787e-04 -2.311255e-04 5.161200e-02 > Transition dipole moment: 3 -> 6 7.787649e-02 -9.581102e-04 3.368421e-04 7.788312e-02 1.979423e-01 -2.435274e-03 8.561673e-04 1.979592e-01 > Transition dipole moment: 3 -> 7 -4.454871e-03 2.224203e-04 -5.021343e-05 4.460702e-03 -1.132315e-02 5.653361e-04 -1.276298e-04 1.133798e-02 > Transition dipole moment: 3 -> 8 -2.712641e-03 3.695798e-05 -1.235172e-05 2.712921e-03 -6.894847e-03 9.393783e-05 -3.139494e-05 6.895558e-03 > Transition dipole moment: 3 -> 9 -1.593120e-02 2.100228e-04 -7.307667e-05 1.593275e-02 -4.049307e-02 5.338248e-04 -1.857424e-04 4.049701e-02 > Transition dipole moment: 3 -> 10 1.534313e-03 -1.964623e-05 6.780993e-06 1.534454e-03 3.899837e-03 -4.993574e-05 1.723557e-05 3.900194e-03 > Transition dipole moment: 3 -> 11 1.105715e-03 -2.555063e-05 7.007445e-06 1.106033e-03 2.810448e-03 -6.494324e-05 1.781115e-05 2.811255e-03 > Transition dipole moment: 3 -> 12 1.522199e-02 -1.906003e-04 6.704162e-05 1.522333e-02 3.869045e-02 -4.844577e-04 1.704028e-04 3.869385e-02 > Transition dipole moment: 3 -> 13 2.189040e-02 -2.860198e-04 9.845762e-05 2.189249e-02 5.563985e-02 -7.269899e-04 2.502543e-04 5.564516e-02 > Transition dipole moment: 3 -> 14 1.030879e-02 -1.265232e-04 4.492164e-05 1.030966e-02 2.620233e-02 -3.215900e-04 1.141794e-04 2.620456e-02 > Transition dipole moment: 3 -> 15 9.491179e-05 -1.257236e-06 4.255787e-07 9.492107e-05 2.412418e-04 -3.195577e-06 1.081713e-06 2.412653e-04 > Transition dipole moment: 3 -> 16 -6.479999e-05 6.831561e-07 -2.476535e-07 6.480406e-05 -1.647052e-04 1.736410e-06 -6.294725e-07 1.647155e-04 > Transition dipole moment: 3 -> 17 5.543165e-03 -7.371676e-05 2.515643e-05 5.543712e-03 1.408932e-02 -1.873694e-04 6.394129e-05 1.409071e-02 > Transition dipole moment: 3 -> 18 5.532926e-03 -7.591095e-05 2.553695e-05 5.533505e-03 1.406330e-02 -1.929464e-04 6.490848e-05 1.406477e-02 > Transition dipole moment: 3 -> 19 2.225625e-04 -4.073371e-06 1.335314e-06 2.226038e-04 5.656975e-04 -1.035348e-05 3.394029e-06 5.658024e-04 > Transition dipole moment: 3 -> 20 6.520642e-05 -1.202627e-06 3.956347e-07 6.521871e-05 1.657382e-04 -3.056774e-06 1.005603e-06 1.657695e-04 > Transition dipole moment: 3 -> 21 -3.227991e-04 3.913386e-06 -1.390102e-06 3.228258e-04 -8.204735e-04 9.946838e-06 -3.533288e-06 8.205414e-04 > Transition dipole moment: 3 -> 22 -2.453485e-04 6.666459e-06 -1.736951e-06 2.454452e-04 -6.236138e-04 1.694445e-05 -4.414890e-06 6.238596e-04 > Transition dipole moment: 3 -> 23 9.555251e-03 -1.196257e-04 4.200177e-05 9.556092e-03 2.428703e-02 -3.040583e-04 1.067579e-04 2.428917e-02 > Transition dipole moment: 3 -> 24 -7.136258e-05 2.017087e-06 -5.194346e-07 7.139297e-05 -1.813856e-04 5.126926e-06 -1.320271e-06 1.814629e-04 > Transition dipole moment: 3 -> 25 3.009075e-03 -3.767003e-05 1.322652e-05 3.009340e-03 7.648308e-03 -9.574769e-05 3.361846e-05 7.648982e-03 > Transition dipole moment: 3 -> 26 -3.514770e-05 2.223861e-07 -1.148591e-07 3.514859e-05 -8.933656e-05 5.652491e-07 -2.919427e-07 8.933883e-05 > Transition dipole moment: 3 -> 27 2.303420e-04 -3.398557e-06 1.104757e-06 2.303698e-04 5.854712e-04 -8.638271e-06 2.808013e-06 5.855416e-04 > Transition dipole moment: 3 -> 28 -2.038153e-05 4.040085e-07 -1.163991e-07 2.038587e-05 -5.180469e-05 1.026887e-06 -2.958570e-07 5.181571e-05 > Transition dipole moment: 3 -> 29 -4.622986e-06 -1.380034e-07 1.548604e-08 4.625071e-06 -1.175046e-05 -3.507697e-07 3.936160e-08 1.175576e-05 > Transition dipole moment: 3 -> 30 1.804666e-03 -2.532619e-05 8.429900e-06 1.804863e-03 4.587004e-03 -6.437277e-05 2.142667e-05 4.587506e-03 > Transition dipole moment: 3 -> 31 1.090605e-04 -9.890281e-07 3.770906e-07 1.090656e-04 2.772042e-04 -2.513859e-06 9.584688e-07 2.772172e-04 > Transition dipole moment: 3 -> 32 -1.550877e-04 2.386055e-06 -7.740081e-07 1.551079e-04 -3.941936e-04 6.064748e-06 -1.967333e-06 3.942452e-04 > Transition dipole moment: 3 -> 33 -2.632931e-04 3.629657e-06 -1.253410e-06 2.633211e-04 -6.692244e-04 9.225671e-06 -3.185850e-06 6.692956e-04 > Transition dipole moment: 3 -> 34 -1.537513e-04 2.237470e-06 -7.441269e-07 1.537694e-04 -3.907969e-04 5.687082e-06 -1.891382e-06 3.908428e-04 > Transition dipole moment: 3 -> 35 1.018461e-05 5.245904e-07 -7.067890e-08 1.019836e-05 2.588670e-05 1.333376e-06 -1.796479e-07 2.592164e-05 > Transition dipole moment: 3 -> 36 -5.503067e-05 8.558808e-07 -2.725125e-07 5.503800e-05 -1.398740e-04 2.175432e-06 -6.926579e-07 1.398927e-04 > Transition dipole moment: 3 -> 37 7.410427e-04 -9.917633e-06 3.378415e-06 7.411167e-04 1.883543e-03 -2.520811e-05 8.587077e-06 1.883731e-03 > Transition dipole moment: 3 -> 38 1.121593e-04 -9.695471e-07 4.182891e-07 1.121643e-04 2.850806e-04 -2.464343e-06 1.063185e-06 2.850932e-04 > Transition dipole moment: 3 -> 39 8.038521e-04 -1.149529e-05 3.794924e-06 8.039432e-04 2.043189e-03 -2.921811e-05 9.645736e-06 2.043420e-03 > Transition dipole moment: 3 -> 40 5.534966e-06 1.712449e-07 -1.835881e-08 5.537645e-06 1.406848e-05 4.352613e-07 -4.666346e-08 1.407529e-05 > Transition dipole moment: 3 -> 41 4.781157e-04 -6.975027e-06 2.282280e-06 4.781720e-04 1.215249e-03 -1.772875e-05 5.800979e-06 1.215392e-03 > Transition dipole moment: 3 -> 42 1.322701e-03 -1.947159e-05 6.345651e-06 1.322859e-03 3.361971e-03 -4.949187e-05 1.612904e-05 3.362374e-03 > Transition dipole moment: 3 -> 43 -6.447546e-05 9.389517e-07 -3.082267e-07 6.448303e-05 -1.638803e-04 2.386578e-06 -7.834342e-07 1.638996e-04 > Transition dipole moment: 3 -> 44 6.337622e-06 -6.107639e-08 2.456815e-08 6.337964e-06 1.610863e-05 -1.552407e-07 6.244602e-08 1.610950e-05 > Transition dipole moment: 3 -> 45 7.169722e-05 -9.184357e-07 3.189553e-07 7.170381e-05 1.822362e-04 -2.334431e-06 8.107036e-07 1.822530e-04 > Transition dipole moment: 3 -> 46 4.484681e-04 -6.931429e-06 2.211641e-06 4.485271e-04 1.139893e-03 -1.761794e-05 5.621433e-06 1.140043e-03 > Transition dipole moment: 3 -> 47 -1.418234e-04 2.261612e-06 -7.118180e-07 1.418432e-04 -3.604792e-04 5.748446e-06 -1.809261e-06 3.605296e-04 > Transition dipole moment: 3 -> 48 5.447761e-05 -7.266172e-07 2.479907e-07 5.448302e-05 1.384683e-04 -1.846877e-06 6.303297e-07 1.384820e-04 > Transition dipole moment: 3 -> 49 2.290800e-05 -3.839196e-07 1.183660e-07 2.291152e-05 5.822635e-05 -9.758266e-07 3.008564e-07 5.823530e-05 > Transition dipole moment: 4 -> 5 2.132968e-02 -4.885057e-04 1.343524e-04 2.133570e-02 5.421465e-02 -1.241658e-03 3.414898e-04 5.422994e-02 > Transition dipole moment: 4 -> 6 -1.617256e-02 3.672224e-04 -1.094116e-04 1.617710e-02 -4.110655e-02 9.333865e-04 -2.780965e-04 4.111809e-02 > Transition dipole moment: 4 -> 7 3.967575e-01 -8.938473e-03 2.471509e-03 3.968658e-01 1.008457e+00 -2.271934e-02 6.281952e-03 1.008733e+00 > Transition dipole moment: 4 -> 8 1.010163e-02 -2.270273e-04 6.328227e-05 1.010438e-02 2.567578e-02 -5.770459e-04 1.608475e-04 2.568277e-02 > Transition dipole moment: 4 -> 9 -3.588846e-03 8.070588e-05 -2.067355e-05 3.589813e-03 -9.121939e-03 2.051339e-04 -5.254693e-05 9.124396e-03 > Transition dipole moment: 4 -> 10 -2.097183e-03 4.811031e-05 -1.315406e-05 2.097776e-03 -5.330508e-03 1.222842e-04 -3.343429e-05 5.332015e-03 > Transition dipole moment: 4 -> 11 -2.796480e-02 6.302683e-04 -1.742651e-04 2.797245e-02 -7.107945e-02 1.601982e-03 -4.429378e-04 7.109888e-02 > Transition dipole moment: 4 -> 12 3.712818e-03 -7.807294e-05 2.196317e-05 3.713703e-03 9.437043e-03 -1.984417e-04 5.582481e-05 9.439294e-03 > Transition dipole moment: 4 -> 13 -2.673842e-02 6.108609e-04 -1.681639e-04 2.674593e-02 -6.796231e-02 1.552654e-03 -4.274300e-04 6.798139e-02 > Transition dipole moment: 4 -> 14 8.323947e-03 -1.836077e-04 5.106909e-05 8.326129e-03 2.115737e-02 -4.666844e-04 1.298047e-04 2.116291e-02 > Transition dipole moment: 4 -> 15 -2.694582e-04 6.103746e-06 -1.686029e-06 2.695326e-04 -6.848945e-04 1.551418e-05 -4.285460e-06 6.850836e-04 > Transition dipole moment: 4 -> 16 3.550996e-05 -7.552341e-07 2.339958e-07 3.551876e-05 9.025734e-05 -1.919614e-06 5.947582e-07 9.027971e-05 > Transition dipole moment: 4 -> 17 -1.016007e-02 2.311070e-04 -6.368618e-05 1.016290e-02 -2.582434e-02 5.874155e-04 -1.618742e-04 2.583152e-02 > Transition dipole moment: 4 -> 18 -1.572535e-02 3.564342e-04 -9.835078e-05 1.572970e-02 -3.996987e-02 9.059657e-04 -2.499828e-04 3.998092e-02 > Transition dipole moment: 4 -> 19 4.340846e-06 -4.425670e-07 -2.059633e-08 4.363397e-06 1.103333e-05 -1.124893e-06 -5.235066e-08 1.109065e-05 > Transition dipole moment: 4 -> 20 4.848258e-05 -1.202156e-06 2.873775e-07 4.849833e-05 1.232304e-04 -3.055576e-06 7.304409e-07 1.232705e-04 > Transition dipole moment: 4 -> 21 -2.025554e-04 5.109836e-06 -1.171831e-06 2.026232e-04 -5.148445e-04 1.298791e-05 -2.978498e-06 5.150169e-04 > Transition dipole moment: 4 -> 22 8.609962e-03 -1.940120e-04 5.364684e-05 8.612315e-03 2.188435e-02 -4.931295e-04 1.363567e-04 2.189033e-02 > Transition dipole moment: 4 -> 23 3.781885e-04 -4.669156e-06 1.654176e-06 3.782209e-04 9.612594e-04 -1.186781e-05 4.204497e-06 9.613419e-04 > Transition dipole moment: 4 -> 24 2.693332e-03 -6.068267e-05 1.678169e-05 2.694067e-03 6.845768e-03 -1.542400e-04 4.265481e-05 6.847638e-03 > Transition dipole moment: 4 -> 25 1.211884e-04 -1.526442e-06 5.330768e-07 1.211992e-04 3.080303e-04 -3.879830e-06 1.354946e-06 3.080577e-04 > Transition dipole moment: 4 -> 26 -5.285403e-04 1.187406e-05 -3.291063e-06 5.286839e-04 -1.343416e-03 3.018085e-05 -8.365049e-06 1.343781e-03 > Transition dipole moment: 4 -> 27 -1.277494e-03 2.887257e-05 -7.973421e-06 1.277845e-03 -3.247065e-03 7.338678e-05 -2.026642e-05 3.247958e-03 > Transition dipole moment: 4 -> 28 3.687016e-04 -8.348862e-06 2.294506e-06 3.688033e-04 9.371462e-04 -2.122070e-05 5.832053e-06 9.374046e-04 > Transition dipole moment: 4 -> 29 -4.717852e-04 1.062648e-05 -2.938001e-06 4.719140e-04 -1.199159e-03 2.700983e-05 -7.467655e-06 1.199486e-03 > Transition dipole moment: 4 -> 30 -6.570739e-03 1.488055e-04 -4.105093e-05 6.572552e-03 -1.670116e-02 3.782260e-04 -1.043411e-04 1.670576e-02 > Transition dipole moment: 4 -> 31 2.090356e-05 9.833435e-07 2.557962e-07 2.092824e-05 5.313156e-05 2.499410e-06 6.501693e-07 5.319428e-05 > Transition dipole moment: 4 -> 32 7.705855e-04 -1.695306e-05 4.855142e-06 7.707872e-04 1.958633e-03 -4.309040e-05 1.234054e-05 1.959146e-03 > Transition dipole moment: 4 -> 33 -1.007302e-04 2.303799e-06 -5.975252e-07 1.007583e-04 -2.560307e-04 5.855675e-06 -1.518758e-06 2.561021e-04 > Transition dipole moment: 4 -> 34 4.629833e-04 -1.044110e-05 2.898748e-06 4.631101e-04 1.176787e-03 -2.653864e-05 7.367885e-06 1.177109e-03 > Transition dipole moment: 4 -> 35 1.665361e-03 -3.750861e-05 1.037210e-05 1.665816e-03 4.232926e-03 -9.533739e-05 2.636325e-05 4.234082e-03 > Transition dipole moment: 4 -> 36 3.963319e-04 -8.921459e-06 2.475270e-06 3.964401e-04 1.007376e-03 -2.267609e-05 6.291510e-06 1.007650e-03 > Transition dipole moment: 4 -> 37 -1.410491e-03 3.205683e-05 -8.840422e-06 1.410883e-03 -3.585112e-03 8.148036e-05 -2.247012e-05 3.586108e-03 > Transition dipole moment: 4 -> 38 1.170720e-03 -2.634123e-05 7.282369e-06 1.171039e-03 2.975673e-03 -6.695273e-05 1.850994e-05 2.976484e-03 > Transition dipole moment: 4 -> 39 -3.420238e-03 7.735199e-05 -2.136291e-05 3.421179e-03 -8.693379e-03 1.966092e-04 -5.429912e-05 8.695772e-03 > Transition dipole moment: 4 -> 40 6.218594e-04 -1.435077e-05 3.839436e-06 6.220368e-04 1.580609e-03 -3.647602e-05 9.758874e-06 1.581060e-03 > Transition dipole moment: 4 -> 41 -2.367184e-03 5.348328e-05 -1.478183e-05 2.367834e-03 -6.016782e-03 1.359410e-04 -3.757168e-05 6.018435e-03 > Transition dipole moment: 4 -> 42 -6.979510e-03 1.577133e-04 -4.357164e-05 6.981427e-03 -1.774015e-02 4.008673e-04 -1.107481e-04 1.774502e-02 > Transition dipole moment: 4 -> 43 2.961580e-04 -6.694592e-06 1.849489e-06 2.962394e-04 7.527587e-04 -1.701596e-05 4.700934e-06 7.529657e-04 > Transition dipole moment: 4 -> 44 4.581104e-05 -1.040956e-06 2.837445e-07 4.582374e-05 1.164401e-04 -2.645846e-06 7.212066e-07 1.164724e-04 > Transition dipole moment: 4 -> 45 -4.752019e-05 1.097352e-06 -3.014252e-07 4.753382e-05 -1.207843e-04 2.789192e-06 -7.661466e-07 1.208189e-04 > Transition dipole moment: 4 -> 46 -3.162521e-03 7.140493e-05 -1.973156e-05 3.163389e-03 -8.038328e-03 1.814933e-04 -5.015264e-05 8.040533e-03 > Transition dipole moment: 4 -> 47 1.176150e-03 -2.656010e-05 7.335012e-06 1.176473e-03 2.989476e-03 -6.750906e-05 1.864375e-05 2.990296e-03 > Transition dipole moment: 4 -> 48 -9.162908e-05 1.945316e-06 -5.882829e-07 9.165161e-05 -2.328979e-04 4.944502e-06 -1.495266e-06 2.329552e-04 > Transition dipole moment: 4 -> 49 -2.350635e-04 5.304070e-06 -1.465759e-06 2.351279e-04 -5.974720e-04 1.348160e-05 -3.725587e-06 5.976357e-04 > Transition dipole moment: 5 -> 6 -2.018345e-03 3.747546e-05 -1.056324e-05 2.018721e-03 -5.130123e-03 9.525313e-05 -2.684909e-05 5.131077e-03 > Transition dipole moment: 5 -> 7 7.879402e-03 -1.794532e-04 4.941893e-05 7.881601e-03 2.002745e-02 -4.561247e-04 1.256104e-04 2.003303e-02 > Transition dipole moment: 5 -> 8 2.657803e-04 -5.866353e-06 1.601356e-06 2.658498e-04 6.755462e-04 -1.491078e-05 4.070242e-06 6.757230e-04 > Transition dipole moment: 5 -> 9 2.567999e-04 -3.424529e-05 -8.589194e-06 2.592156e-04 6.527204e-04 -8.704285e-05 -2.183156e-05 6.588604e-04 > Transition dipole moment: 5 -> 10 -6.345122e-05 -2.857238e-07 -8.218584e-07 6.345719e-05 -1.612770e-04 -7.262377e-07 -2.088956e-06 1.612921e-04 > Transition dipole moment: 5 -> 11 -5.692356e-04 1.278782e-05 -3.565774e-06 5.693904e-04 -1.446853e-03 3.250340e-05 -9.063296e-06 1.447246e-03 > Transition dipole moment: 5 -> 12 -1.745938e-04 1.380650e-06 -7.153932e-07 1.746007e-04 -4.437733e-04 3.509263e-06 -1.818349e-06 4.437909e-04 > Transition dipole moment: 5 -> 13 -8.854460e-04 1.547659e-05 -5.308682e-06 8.855971e-04 -2.250580e-03 3.933757e-05 -1.349333e-05 2.250964e-03 > Transition dipole moment: 5 -> 14 -1.856117e-06 -2.357069e-06 4.863346e-08 3.000552e-06 -4.717780e-06 -5.991073e-06 1.236140e-07 7.626643e-06 > Transition dipole moment: 5 -> 15 -7.279794e-06 1.637446e-07 -3.875224e-08 7.281739e-06 -1.850340e-05 4.161973e-07 -9.849840e-08 1.850834e-05 > Transition dipole moment: 5 -> 16 3.913678e-06 -2.557067e-07 -3.166690e-08 3.922151e-06 9.947580e-06 -6.499418e-07 -8.048926e-08 9.969115e-06 > Transition dipole moment: 5 -> 17 -2.899253e-04 5.015626e-06 -1.885075e-06 2.899748e-04 -7.369167e-04 1.274845e-05 -4.791385e-06 7.370426e-04 > Transition dipole moment: 5 -> 18 -3.993318e-04 7.465204e-06 -2.592369e-06 3.994100e-04 -1.015001e-03 1.897466e-05 -6.589146e-06 1.015199e-03 > Transition dipole moment: 5 -> 19 3.550679e-06 -4.715425e-07 -1.174492e-07 3.583778e-06 9.024927e-06 -1.198542e-06 -2.985261e-07 9.109057e-06 > Transition dipole moment: 5 -> 20 2.126885e-06 -1.681013e-07 -2.989776e-08 2.133727e-06 5.406004e-06 -4.272708e-07 -7.599255e-08 5.423395e-06 > Transition dipole moment: 5 -> 21 9.426482e-06 -9.810750e-07 -1.788507e-07 9.479085e-06 2.395973e-05 -2.493644e-06 -4.545933e-07 2.409344e-05 > Transition dipole moment: 5 -> 22 1.738196e-04 -3.945009e-06 1.083414e-06 1.738677e-04 4.418053e-04 -1.002721e-05 2.753763e-06 4.419277e-04 > Transition dipole moment: 5 -> 23 -1.515025e-04 1.870280e-06 -6.731547e-07 1.515155e-04 -3.850810e-04 4.753779e-06 -1.710989e-06 3.851141e-04 > Transition dipole moment: 5 -> 24 5.435115e-05 -1.241617e-06 3.368802e-07 5.436638e-05 1.381469e-04 -3.155875e-06 8.562643e-07 1.381856e-04 > Transition dipole moment: 5 -> 25 -4.776732e-05 5.982686e-07 -2.102519e-07 4.777152e-05 -1.214124e-04 1.520647e-06 -5.344072e-07 1.214231e-04 > Transition dipole moment: 5 -> 26 -9.939475e-06 2.255077e-07 -6.700766e-08 9.942259e-06 -2.526363e-05 5.731835e-07 -1.703165e-07 2.527071e-05 > Transition dipole moment: 5 -> 27 -2.896445e-05 5.799000e-07 -1.894148e-07 2.897087e-05 -7.362030e-05 1.473959e-06 -4.814445e-07 7.363663e-05 > Transition dipole moment: 5 -> 28 7.247271e-06 -1.243024e-07 5.529772e-08 7.248548e-06 1.842073e-05 -3.159453e-07 1.405528e-07 1.842397e-05 > Transition dipole moment: 5 -> 29 -9.089228e-06 1.723914e-07 -6.904383e-08 9.091125e-06 -2.310252e-05 4.381753e-07 -1.754920e-07 2.310734e-05 > Transition dipole moment: 5 -> 30 -1.576080e-04 2.840654e-06 -1.084933e-06 1.576373e-04 -4.005996e-04 7.220223e-06 -2.757625e-06 4.006741e-04 > Transition dipole moment: 5 -> 31 7.143676e-06 -4.042455e-07 5.928329e-08 7.155351e-06 1.815742e-05 -1.027490e-06 1.506831e-07 1.818709e-05 > Transition dipole moment: 5 -> 32 2.042710e-05 -4.639852e-07 1.442572e-07 2.043288e-05 5.192053e-05 -1.179333e-06 3.666654e-07 5.193521e-05 > Transition dipole moment: 5 -> 33 -3.400099e-06 1.407522e-06 4.014643e-07 3.701752e-06 -8.642193e-06 3.577566e-06 1.020421e-06 9.408917e-06 > Transition dipole moment: 5 -> 34 9.740910e-06 2.520736e-07 2.071023e-07 9.746371e-06 2.475893e-05 6.407074e-07 5.264017e-07 2.477281e-05 > Transition dipole moment: 5 -> 35 3.266195e-05 -6.696890e-07 2.312430e-07 3.266963e-05 8.301842e-05 -1.702180e-06 5.877612e-07 8.303794e-05 > Transition dipole moment: 5 -> 36 8.911634e-06 -1.915180e-07 5.707082e-08 8.913875e-06 2.265112e-05 -4.867903e-07 1.450596e-07 2.265681e-05 > Transition dipole moment: 5 -> 37 -3.970234e-05 7.213817e-07 -2.494264e-07 3.970967e-05 -1.009133e-04 1.833570e-06 -6.339787e-07 1.009319e-04 > Transition dipole moment: 5 -> 38 2.127304e-05 -4.547112e-07 1.523747e-07 2.127844e-05 5.407067e-05 -1.155761e-06 3.872980e-07 5.408441e-05 > Transition dipole moment: 5 -> 39 -8.019982e-05 1.496380e-06 -5.479661e-07 8.021565e-05 -2.038476e-04 3.803419e-06 -1.392791e-06 2.038879e-04 > Transition dipole moment: 5 -> 40 8.881033e-06 5.338076e-08 1.199104e-07 8.882003e-06 2.257334e-05 1.356804e-07 3.047819e-07 2.257580e-05 > Transition dipole moment: 5 -> 41 -5.445116e-05 1.050887e-06 -3.675369e-07 5.446254e-05 -1.384011e-04 2.671090e-06 -9.341858e-07 1.384300e-04 > Transition dipole moment: 5 -> 42 -1.585885e-04 3.031551e-06 -1.082616e-06 1.586211e-04 -4.030918e-04 7.705435e-06 -2.751736e-06 4.031748e-04 > Transition dipole moment: 5 -> 43 6.802266e-06 -1.242929e-07 4.775211e-08 6.803569e-06 1.728964e-05 -3.159212e-07 1.213738e-07 1.729295e-05 > Transition dipole moment: 5 -> 44 6.919557e-07 -9.650640e-09 6.218072e-09 6.920510e-07 1.758776e-06 -2.452948e-08 1.580477e-08 1.759018e-06 > Transition dipole moment: 5 -> 45 -2.139447e-06 3.564022e-08 -1.189845e-08 2.139776e-06 -5.437932e-06 9.058842e-08 -3.024284e-08 5.438770e-06 > Transition dipole moment: 5 -> 46 -6.928932e-05 1.329043e-06 -4.822073e-07 6.930374e-05 -1.761159e-04 3.378092e-06 -1.225649e-06 1.761526e-04 > Transition dipole moment: 5 -> 47 2.527822e-05 -4.898829e-07 1.752468e-07 2.528357e-05 6.425083e-05 -1.245158e-06 4.454331e-07 6.426444e-05 > Transition dipole moment: 5 -> 48 -3.997054e-06 1.690203e-07 -3.412699e-09 4.000628e-06 -1.015950e-05 4.296067e-07 -8.674217e-09 1.016858e-05 > Transition dipole moment: 5 -> 49 -4.976382e-06 9.720304e-08 -3.478596e-08 4.977453e-06 -1.264870e-05 2.470655e-07 -8.841710e-08 1.265143e-05 > Transition dipole moment: 6 -> 7 4.625819e-03 -4.103602e-04 -2.575379e-05 4.644057e-03 1.175766e-02 -1.043032e-03 -6.545962e-05 1.180402e-02 > Transition dipole moment: 6 -> 8 -1.801024e-02 9.380025e-04 -4.364233e-05 1.803470e-02 -4.577748e-02 2.384165e-03 -1.109278e-04 4.583966e-02 > Transition dipole moment: 6 -> 9 3.710749e-02 -1.181351e-02 -3.608759e-03 3.910944e-02 9.431786e-02 -3.002695e-02 -9.172551e-03 9.940630e-02 > Transition dipole moment: 6 -> 10 1.761190e-03 -4.206561e-04 -1.710113e-04 1.818787e-03 4.476498e-03 -1.069201e-03 -4.346674e-04 4.622896e-03 > Transition dipole moment: 6 -> 11 4.436798e-04 7.983252e-05 -8.324727e-07 4.508056e-04 1.127722e-03 2.029141e-04 -2.115935e-06 1.145834e-03 > Transition dipole moment: 6 -> 12 3.389552e-04 -3.085839e-04 -4.668816e-05 4.607542e-04 8.615383e-04 -7.843422e-04 -1.186695e-04 1.171121e-03 > Transition dipole moment: 6 -> 13 1.703059e-03 9.943517e-04 -1.145076e-04 1.975413e-03 4.328744e-03 2.527390e-03 -2.910495e-04 5.020999e-03 > Transition dipole moment: 6 -> 14 8.027012e-04 -7.182272e-04 -1.144269e-04 1.083177e-03 2.040263e-03 -1.825552e-03 -2.908443e-04 2.753163e-03 > Transition dipole moment: 6 -> 15 1.904003e-04 1.588639e-05 3.034533e-06 1.910860e-04 4.839493e-04 4.037918e-05 7.713015e-06 4.856922e-04 > Transition dipole moment: 6 -> 16 -9.303379e-04 -2.013553e-05 -2.479616e-05 9.308860e-04 -2.364683e-03 -5.117941e-05 -6.302557e-05 2.366077e-03 > Transition dipole moment: 6 -> 17 5.418757e-04 5.334278e-04 -6.645589e-05 7.632764e-04 1.377311e-03 1.355838e-03 -1.689141e-04 1.940055e-03 > Transition dipole moment: 6 -> 18 7.381755e-04 5.808854e-04 -7.098983e-05 9.420034e-04 1.876255e-03 1.476464e-03 -1.804382e-04 2.394334e-03 > Transition dipole moment: 6 -> 19 -1.171798e-03 -2.389749e-04 -7.657242e-05 1.198367e-03 -2.978414e-03 -6.074138e-04 -1.946277e-04 3.045945e-03 > Transition dipole moment: 6 -> 20 -3.784652e-04 -7.490711e-05 -2.382219e-05 3.865417e-04 -9.619627e-04 -1.903949e-04 -6.054998e-05 9.824911e-04 > Transition dipole moment: 6 -> 21 -4.669133e-03 2.564663e-05 -9.803553e-05 4.670232e-03 -1.186775e-02 6.518725e-05 -2.491815e-04 1.187055e-02 > Transition dipole moment: 6 -> 22 -1.581122e-04 5.889888e-06 -2.126255e-06 1.582362e-04 -4.018812e-04 1.497061e-05 -5.404403e-06 4.021963e-04 > Transition dipole moment: 6 -> 23 5.318791e-04 -1.412162e-05 -4.764567e-07 5.320668e-04 1.351902e-03 -3.589358e-05 -1.211032e-06 1.352379e-03 > Transition dipole moment: 6 -> 24 -8.530277e-05 2.011670e-06 -1.530014e-06 8.534020e-05 -2.168181e-04 5.113155e-06 -3.888908e-06 2.169132e-04 > Transition dipole moment: 6 -> 25 2.312904e-04 -2.531486e-06 8.726296e-07 2.313059e-04 5.878817e-04 -6.434397e-06 2.218004e-06 5.879211e-04 > Transition dipole moment: 6 -> 26 1.338647e-04 2.047012e-05 -2.421543e-07 1.354210e-04 3.402503e-04 5.202988e-05 -6.154949e-07 3.442059e-04 > Transition dipole moment: 6 -> 27 8.061482e-05 3.998998e-05 -3.529476e-06 9.005779e-05 2.049025e-04 1.016444e-04 -8.971035e-06 2.289041e-04 > Transition dipole moment: 6 -> 28 2.321256e-04 -2.086469e-05 3.884866e-06 2.330939e-04 5.900047e-04 -5.303278e-05 9.874346e-06 5.924656e-04 > Transition dipole moment: 6 -> 29 1.309781e-05 2.410335e-05 -3.580025e-06 2.766479e-05 3.329131e-05 6.126462e-05 -9.099517e-06 7.031690e-05 > Transition dipole moment: 6 -> 30 -8.442079e-05 3.498446e-04 -4.420060e-05 3.625904e-04 -2.145763e-04 8.892164e-04 -1.123467e-04 9.216131e-04 > Transition dipole moment: 6 -> 31 -9.741212e-03 6.377350e-04 -6.844187e-06 9.762067e-03 -2.475970e-02 1.620961e-03 -1.739619e-05 2.481270e-02 > Transition dipole moment: 6 -> 32 -3.269976e-03 1.752897e-04 2.696734e-06 3.274672e-03 -8.311452e-03 4.455421e-04 6.854416e-06 8.323388e-03 > Transition dipole moment: 6 -> 33 -1.382486e-03 6.012205e-04 1.718777e-04 1.517325e-03 -3.513929e-03 1.528150e-03 4.368696e-04 3.856656e-03 > Transition dipole moment: 6 -> 34 -5.058652e-04 1.607161e-04 5.853021e-05 5.339991e-04 -1.285781e-03 4.084997e-04 1.487690e-04 1.357291e-03 > Transition dipole moment: 6 -> 35 -1.096285e-04 -2.099432e-04 3.060973e-06 2.368627e-04 -2.786479e-04 -5.336226e-04 7.780218e-06 6.020451e-04 > Transition dipole moment: 6 -> 36 -2.102135e-04 -1.817668e-05 -1.850614e-07 2.109979e-04 -5.343094e-04 -4.620052e-05 -4.703793e-07 5.363033e-04 > Transition dipole moment: 6 -> 37 3.339954e-05 1.525320e-05 -7.736006e-06 3.752380e-05 8.489318e-05 3.876977e-05 -1.966297e-05 9.537599e-05 > Transition dipole moment: 6 -> 38 -1.062269e-04 -2.498553e-05 3.939247e-06 1.091968e-04 -2.700018e-04 -6.350689e-05 1.001257e-05 2.775506e-04 > Transition dipole moment: 6 -> 39 2.910859e-04 1.322066e-04 -1.995148e-05 3.203242e-04 7.398666e-04 3.360356e-04 -5.071161e-05 8.141832e-04 > Transition dipole moment: 6 -> 40 2.435784e-03 -1.126164e-04 2.793220e-05 2.438546e-03 6.191148e-03 -2.862423e-04 7.099658e-05 6.198168e-03 > Transition dipole moment: 6 -> 41 3.411309e-04 8.536692e-05 -1.081657e-05 3.518165e-04 8.670685e-04 2.169811e-04 -2.749298e-05 8.942284e-04 > Transition dipole moment: 6 -> 42 6.069822e-04 2.647070e-04 -3.595881e-05 6.631668e-04 1.542795e-03 6.728181e-04 -9.139819e-05 1.685602e-03 > Transition dipole moment: 6 -> 43 -4.748943e-06 -1.405321e-05 2.190400e-06 1.499477e-05 -1.207061e-05 -3.571971e-05 5.567442e-06 3.811291e-05 > Transition dipole moment: 6 -> 44 8.258504e-05 -2.380987e-06 8.013815e-07 8.262324e-05 2.099103e-04 -6.051867e-06 2.036909e-06 2.100074e-04 > Transition dipole moment: 6 -> 45 1.988784e-05 1.501777e-06 -1.034628e-07 1.994473e-05 5.054985e-05 3.817137e-06 -2.629762e-07 5.069445e-05 > Transition dipole moment: 6 -> 46 2.503569e-04 1.232602e-04 -1.749985e-05 2.796031e-04 6.363438e-04 3.132962e-04 -4.448018e-05 7.106802e-04 > Transition dipole moment: 6 -> 47 1.424139e-05 -5.006887e-05 6.070490e-06 5.240764e-05 3.619802e-05 -1.272624e-04 1.542965e-05 1.332070e-04 > Transition dipole moment: 6 -> 48 1.010348e-03 -3.141208e-05 9.696153e-06 1.010882e-03 2.568048e-03 -7.984156e-05 2.464517e-05 2.569407e-03 > Transition dipole moment: 6 -> 49 1.279477e-05 8.946768e-06 -1.218757e-06 1.566002e-05 3.252106e-05 2.274042e-05 -3.097771e-06 3.980380e-05 > Transition dipole moment: 7 -> 8 3.115386e-03 -5.506919e-05 2.225321e-05 3.115952e-03 7.918524e-03 -1.399720e-04 5.656204e-05 7.919963e-03 > Transition dipole moment: 7 -> 9 7.617004e-04 -1.904116e-04 -2.136647e-04 8.136932e-04 1.936050e-03 -4.839782e-04 -5.430817e-04 2.068202e-03 > Transition dipole moment: 7 -> 10 -2.774965e-04 -6.609102e-04 -3.079188e-05 7.174641e-04 -7.053260e-04 -1.679866e-03 -7.826516e-05 1.823612e-03 > Transition dipole moment: 7 -> 11 -9.936145e-03 -2.367393e-04 -7.479542e-05 9.939246e-03 -2.525517e-02 -6.017315e-04 -1.901110e-04 2.526305e-02 > Transition dipole moment: 7 -> 12 7.367177e-04 4.744873e-05 -2.801184e-05 7.387754e-04 1.872550e-03 1.206027e-04 -7.119900e-05 1.877780e-03 > Transition dipole moment: 7 -> 13 -5.829847e-03 -6.503071e-03 -2.362645e-04 8.736869e-03 -1.481800e-02 -1.652916e-02 -6.005247e-04 2.220691e-02 > Transition dipole moment: 7 -> 14 1.907076e-03 1.090761e-03 1.098431e-05 2.197002e-03 4.847304e-03 2.772438e-03 2.791934e-05 5.584223e-03 > Transition dipole moment: 7 -> 15 -4.696498e-05 -7.305739e-05 -2.250793e-06 8.688014e-05 -1.193731e-04 -1.856934e-04 -5.720946e-06 2.208273e-04 > Transition dipole moment: 7 -> 16 -9.581160e-06 -4.872321e-06 -1.264263e-06 1.082296e-05 -2.435288e-05 -1.238421e-05 -3.213436e-06 2.750923e-05 > Transition dipole moment: 7 -> 17 -1.559220e-03 -3.420647e-03 -1.096873e-04 3.760854e-03 -3.963142e-03 -8.694419e-03 -2.787974e-04 9.559139e-03 > Transition dipole moment: 7 -> 18 -3.380382e-03 -3.712075e-03 -1.305962e-04 5.022304e-03 -8.592076e-03 -9.435156e-03 -3.319425e-04 1.276543e-02 > Transition dipole moment: 7 -> 19 -2.521785e-05 -2.386470e-06 -3.697165e-06 2.559891e-05 -6.409739e-05 -6.065802e-06 -9.397257e-06 6.506594e-05 > Transition dipole moment: 7 -> 20 5.999457e-06 3.657892e-06 -9.278834e-07 7.087639e-06 1.524910e-05 9.297436e-06 -2.358445e-06 1.801498e-05 > Transition dipole moment: 7 -> 21 -1.919511e-04 -2.019521e-05 -6.027437e-06 1.931046e-04 -4.878910e-04 -5.133111e-05 -1.532022e-05 4.908230e-04 > Transition dipole moment: 7 -> 22 3.164907e-03 -9.852534e-05 1.890748e-05 3.166497e-03 8.044393e-03 -2.504265e-04 4.805804e-05 8.048434e-03 > Transition dipole moment: 7 -> 23 8.301219e-05 1.319429e-05 6.388204e-07 8.405665e-05 2.109960e-04 3.353654e-05 1.623720e-06 2.136507e-04 > Transition dipole moment: 7 -> 24 9.900126e-04 -3.238104e-05 5.836653e-06 9.905592e-04 2.516361e-03 -8.230442e-05 1.483530e-05 2.517751e-03 > Transition dipole moment: 7 -> 25 3.790032e-05 -1.058862e-05 -8.810462e-08 3.935176e-05 9.633303e-05 -2.691360e-05 -2.239397e-07 1.000222e-04 > Transition dipole moment: 7 -> 26 -1.019969e-04 -1.361753e-04 -4.536768e-06 1.701989e-04 -2.592503e-04 -3.461231e-04 -1.153132e-05 4.326025e-04 > Transition dipole moment: 7 -> 27 -3.117650e-04 -2.386442e-04 -9.002103e-06 3.927206e-04 -7.924277e-04 -6.065732e-04 -2.288107e-05 9.981965e-04 > Transition dipole moment: 7 -> 28 9.448449e-05 7.369234e-05 2.855837e-06 1.198584e-04 2.401557e-04 1.873073e-04 7.258815e-06 3.046497e-04 > Transition dipole moment: 7 -> 29 -6.916655e-05 -1.618311e-04 -5.176692e-06 1.760685e-04 -1.758039e-04 -4.113336e-04 -1.315784e-05 4.475215e-04 > Transition dipole moment: 7 -> 30 -1.062594e-03 -2.128468e-03 -6.894361e-05 2.379965e-03 -2.700845e-03 -5.410026e-03 -1.752372e-04 6.049269e-03 > Transition dipole moment: 7 -> 31 -3.302255e-04 3.538130e-05 5.779220e-07 3.321160e-04 -8.393497e-04 8.993031e-05 1.468932e-06 8.441550e-04 > Transition dipole moment: 7 -> 32 1.668448e-05 2.520289e-04 8.028953e-06 2.527081e-04 4.240773e-05 6.405937e-04 2.040757e-05 6.423202e-04 > Transition dipole moment: 7 -> 33 -1.288380e-04 3.592964e-05 9.949113e-06 1.341236e-04 -3.274736e-04 9.132405e-05 2.528813e-05 3.409084e-04 > Transition dipole moment: 7 -> 34 4.684811e-06 2.225317e-04 9.570039e-06 2.227867e-04 1.190761e-05 5.656193e-04 2.432462e-05 5.662674e-04 > Transition dipole moment: 7 -> 35 -4.605659e-05 1.038630e-03 2.872090e-05 1.040047e-03 -1.170642e-04 2.639935e-03 7.300127e-05 2.643537e-03 > Transition dipole moment: 7 -> 36 4.656232e-05 1.433951e-04 4.258055e-06 1.508255e-04 1.183496e-04 3.644741e-04 1.082290e-05 3.833603e-04 > Transition dipole moment: 7 -> 37 -3.921601e-04 -1.659466e-04 -6.643309e-06 4.258778e-04 -9.967717e-04 -4.217942e-04 -1.688561e-05 1.082474e-03 > Transition dipole moment: 7 -> 38 3.221339e-04 1.924894e-04 9.361236e-06 3.753798e-04 8.187828e-04 4.892593e-04 2.379389e-05 9.541206e-04 > Transition dipole moment: 7 -> 39 -6.459746e-04 -9.394368e-04 -3.174419e-05 1.140540e-03 -1.641904e-03 -2.387811e-03 -8.068569e-05 2.898965e-03 > Transition dipole moment: 7 -> 40 2.092805e-04 1.442380e-04 6.379995e-06 2.542511e-04 5.319380e-04 3.666166e-04 1.621633e-05 6.462420e-04 > Transition dipole moment: 7 -> 41 -4.582120e-04 -6.247605e-04 -2.120385e-05 7.750700e-04 -1.164659e-03 -1.587983e-03 -5.389482e-05 1.970032e-03 > Transition dipole moment: 7 -> 42 -1.367228e-03 -1.835450e-03 -6.260050e-05 2.289565e-03 -3.475148e-03 -4.665251e-03 -1.591146e-04 5.819496e-03 > Transition dipole moment: 7 -> 43 4.710855e-05 9.656662e-05 3.130058e-06 1.074901e-04 1.197380e-04 2.454479e-04 7.955816e-06 2.732127e-04 > Transition dipole moment: 7 -> 44 2.156589e-05 -4.110154e-06 5.718187e-08 2.195414e-05 5.481503e-05 -1.044697e-05 1.453418e-07 5.580186e-05 > Transition dipole moment: 7 -> 45 -8.779034e-06 -1.323541e-05 -4.403391e-07 1.588840e-05 -2.231408e-05 -3.364105e-05 -1.119231e-06 4.038430e-05 > Transition dipole moment: 7 -> 46 -6.028545e-04 -8.579036e-04 -2.903580e-05 1.048940e-03 -1.532304e-03 -2.180574e-03 -7.380165e-05 2.666140e-03 > Transition dipole moment: 7 -> 47 2.399444e-04 2.990339e-04 1.029798e-05 3.835370e-04 6.098780e-04 7.600686e-04 2.617487e-05 9.748541e-04 > Transition dipole moment: 7 -> 48 1.819840e-05 -3.328241e-05 -5.193800e-07 3.793640e-05 4.625572e-05 -8.459547e-05 -1.320133e-06 9.642473e-05 > Transition dipole moment: 7 -> 49 -4.750940e-05 -5.987129e-05 -2.072885e-06 7.645922e-05 -1.207569e-04 -1.521777e-04 -5.268750e-06 1.943400e-04 > Transition dipole moment: 8 -> 9 -3.120958e-04 6.067060e-04 1.959130e-04 7.098435e-04 -7.932685e-04 1.542093e-03 4.979613e-04 1.804243e-03 > Transition dipole moment: 8 -> 10 -3.323177e-02 3.862117e-04 -4.031245e-05 3.323404e-02 -8.446676e-02 9.816524e-04 -1.024641e-04 8.447253e-02 > Transition dipole moment: 8 -> 11 -4.553908e-04 -9.880701e-07 -1.976833e-06 4.553962e-04 -1.157488e-03 -2.511424e-06 -5.024610e-06 1.157502e-03 > Transition dipole moment: 8 -> 12 9.399276e-04 3.336280e-04 4.359984e-05 9.983349e-04 2.389058e-03 8.479979e-04 1.108198e-04 2.537515e-03 > Transition dipole moment: 8 -> 13 3.089000e-03 -3.962097e-05 1.902270e-05 3.089312e-03 7.851456e-03 -1.007065e-04 4.835088e-05 7.852250e-03 > Transition dipole moment: 8 -> 14 -1.228194e-03 3.239137e-04 3.704064e-05 1.270729e-03 -3.121757e-03 8.233068e-04 9.414793e-05 3.229871e-03 > Transition dipole moment: 8 -> 15 4.209658e-04 -5.971140e-06 4.659886e-07 4.210084e-04 1.069989e-03 -1.517713e-05 1.184425e-06 1.070097e-03 > Transition dipole moment: 8 -> 16 1.506276e-04 -5.514871e-07 1.422717e-06 1.506353e-04 3.828571e-04 -1.401741e-06 3.616186e-06 3.828768e-04 > Transition dipole moment: 8 -> 17 -1.872035e-04 -4.744029e-05 2.206511e-06 1.931336e-04 -4.758239e-04 -1.205812e-04 5.608393e-06 4.908968e-04 > Transition dipole moment: 8 -> 18 -1.450077e-04 -5.191703e-05 2.256010e-06 1.540380e-04 -3.685729e-04 -1.319600e-04 5.734206e-06 3.915256e-04 > Transition dipole moment: 8 -> 19 1.306120e-03 -1.774235e-06 5.781500e-06 1.306134e-03 3.319828e-03 -4.509655e-06 1.469511e-05 3.319863e-03 > Transition dipole moment: 8 -> 20 -3.634502e-03 4.389565e-05 -4.265517e-06 3.634769e-03 -9.237983e-03 1.115716e-04 -1.084186e-05 9.238663e-03 > Transition dipole moment: 8 -> 21 2.467821e-04 -3.414456e-06 5.056605e-06 2.468575e-04 6.272576e-04 -8.678682e-06 1.285261e-05 6.274492e-04 > Transition dipole moment: 8 -> 22 8.352679e-05 -2.187535e-06 5.608070e-07 8.355731e-05 2.123040e-04 -5.560161e-06 1.425429e-06 2.123816e-04 > Transition dipole moment: 8 -> 23 -9.895769e-06 -7.670844e-09 2.356512e-08 9.895800e-06 -2.515254e-05 -1.949735e-08 5.989657e-08 2.515262e-05 > Transition dipole moment: 8 -> 24 1.643822e-05 -6.290647e-07 1.980017e-07 1.645145e-05 4.178180e-05 -1.598923e-06 5.032702e-07 4.181541e-05 > Transition dipole moment: 8 -> 25 -3.306025e-05 1.161930e-07 -8.844027e-08 3.306057e-05 -8.403079e-05 2.953333e-07 -2.247928e-07 8.403161e-05 > Transition dipole moment: 8 -> 26 -1.720613e-04 -1.225558e-08 -2.758427e-07 1.720615e-04 -4.373362e-04 -3.115059e-08 -7.011222e-07 4.373367e-04 > Transition dipole moment: 8 -> 27 5.160496e-05 -4.122735e-06 1.773953e-07 5.176968e-05 1.311667e-04 -1.047895e-05 4.508940e-07 1.315854e-04 > Transition dipole moment: 8 -> 28 -1.927551e-05 1.667764e-06 -1.865112e-07 1.934843e-05 -4.899347e-05 4.239034e-06 -4.740642e-07 4.917880e-05 > Transition dipole moment: 8 -> 29 1.804672e-05 -2.439750e-06 1.707421e-07 1.821169e-05 4.587020e-05 -6.201228e-06 4.339833e-07 4.628951e-05 > Transition dipole moment: 8 -> 30 2.107063e-04 -3.357748e-05 2.002821e-06 2.133743e-04 5.355620e-04 -8.534546e-05 5.090664e-06 5.423434e-04 > Transition dipole moment: 8 -> 31 1.738102e-04 -3.072191e-05 -8.700581e-08 1.765045e-04 4.417816e-04 -7.808732e-05 -2.211468e-07 4.486298e-04 > Transition dipole moment: 8 -> 32 1.166536e-03 -1.900476e-05 1.442165e-06 1.166691e-03 2.965038e-03 -4.830530e-05 3.665619e-06 2.965434e-03 > Transition dipole moment: 8 -> 33 -2.966423e-04 -2.823934e-05 -9.784771e-06 2.981441e-04 -7.539898e-04 -7.177726e-05 -2.487041e-05 7.578068e-04 > Transition dipole moment: 8 -> 34 1.050435e-03 -1.854735e-05 -1.534340e-06 1.050600e-03 2.669940e-03 -4.714267e-05 -3.899905e-06 2.670359e-03 > Transition dipole moment: 8 -> 35 -2.324190e-04 2.047466e-05 -2.022504e-07 2.333192e-04 -5.907503e-04 5.204141e-05 -5.140693e-07 5.930384e-04 > Transition dipole moment: 8 -> 36 -1.003742e-04 3.945052e-06 -2.706101e-09 1.004517e-04 -2.551259e-04 1.002732e-05 -6.878225e-09 2.553229e-04 > Transition dipole moment: 8 -> 37 1.567418e-04 -1.482179e-05 -8.062309e-07 1.574431e-04 3.983981e-04 -3.767325e-05 -2.049235e-06 4.001806e-04 > Transition dipole moment: 8 -> 38 -1.254673e-04 -1.195091e-05 -2.237357e-06 1.260550e-04 -3.189061e-04 -3.037619e-05 -5.686795e-06 3.204000e-04 > Transition dipole moment: 8 -> 39 3.991696e-05 -1.321411e-05 8.290564e-07 4.205548e-05 1.014588e-04 -3.358691e-05 2.107252e-06 1.068944e-04 > Transition dipole moment: 8 -> 40 -1.446645e-04 7.560855e-06 -1.430963e-06 1.448690e-04 -3.677005e-04 1.921778e-05 -3.637145e-06 3.682203e-04 > Transition dipole moment: 8 -> 41 5.506379e-05 -9.053605e-06 4.678971e-07 5.580509e-05 1.399582e-04 -2.301197e-05 1.189276e-06 1.418424e-04 > Transition dipole moment: 8 -> 42 7.050435e-05 -2.586726e-05 1.462551e-06 7.511403e-05 1.792042e-04 -6.574802e-05 3.717434e-06 1.909209e-04 > Transition dipole moment: 8 -> 43 4.106997e-05 8.662850e-07 -2.577313e-08 4.107912e-05 1.043895e-04 2.201877e-06 -6.550878e-08 1.044127e-04 > Transition dipole moment: 8 -> 44 -4.013377e-06 1.145472e-07 -4.000596e-08 4.015210e-06 -1.020099e-05 2.911501e-07 -1.016850e-07 1.020565e-05 > Transition dipole moment: 8 -> 45 -1.717388e-06 -1.494246e-07 2.602069e-10 1.723876e-06 -4.365166e-06 -3.797995e-07 6.613801e-10 4.381657e-06 > Transition dipole moment: 8 -> 46 4.488277e-05 -1.221080e-05 7.364325e-07 4.651998e-05 1.140806e-04 -3.103676e-05 1.871825e-06 1.182420e-04 > Transition dipole moment: 8 -> 47 -4.236866e-05 4.893139e-06 -2.821574e-07 4.265121e-05 -1.076904e-04 1.243712e-05 -7.171728e-07 1.084086e-04 > Transition dipole moment: 8 -> 48 -5.148970e-05 1.674391e-06 -5.118918e-07 5.151946e-05 -1.308738e-04 4.255878e-06 -1.301099e-06 1.309494e-04 > Transition dipole moment: 8 -> 49 -4.987002e-06 -6.706686e-07 5.113140e-08 5.032157e-06 -1.267570e-05 -1.704670e-06 1.299631e-07 1.279047e-05 > Transition dipole moment: 9 -> 10 1.588192e-02 -4.259804e-03 -1.548552e-03 1.651603e-02 4.036782e-02 -1.082734e-02 -3.936027e-03 4.197957e-02 > Transition dipole moment: 9 -> 11 8.455837e-05 8.169578e-04 -2.812792e-05 8.218037e-04 2.149260e-04 2.076500e-03 -7.149406e-05 2.088817e-03 > Transition dipole moment: 9 -> 12 -4.422017e-03 -8.928896e-03 -1.188007e-03 1.003448e-02 -1.123965e-02 -2.269499e-02 -3.019612e-03 2.550511e-02 > Transition dipole moment: 9 -> 13 3.546684e-03 7.347666e-03 -1.245417e-03 8.253376e-03 9.014772e-03 1.867591e-02 -3.165535e-03 2.097799e-02 > Transition dipole moment: 9 -> 14 4.992129e-03 -1.182115e-02 -1.649762e-03 1.293764e-02 1.268873e-02 -3.004636e-02 -4.193279e-03 3.288421e-02 > Transition dipole moment: 9 -> 15 -1.732633e-04 2.021879e-04 1.700257e-05 2.668131e-04 -4.403916e-04 5.139105e-04 4.321624e-05 6.781714e-04 > Transition dipole moment: 9 -> 16 1.760985e-03 -5.973163e-04 -1.742163e-04 1.867674e-03 4.475978e-03 -1.518227e-03 -4.428139e-04 4.747155e-03 > Transition dipole moment: 9 -> 17 3.710615e-03 4.671856e-03 -5.887322e-04 5.995123e-03 9.431444e-03 1.187467e-02 -1.496408e-03 1.523809e-02 > Transition dipole moment: 9 -> 18 3.964103e-03 5.153848e-03 -6.354386e-04 6.532996e-03 1.007575e-02 1.309978e-02 -1.615124e-03 1.660522e-02 > Transition dipole moment: 9 -> 19 3.367612e-03 -1.709585e-03 -5.144278e-04 3.811578e-03 8.559618e-03 -4.345332e-03 -1.307545e-03 9.688068e-03 > Transition dipole moment: 9 -> 20 9.414777e-04 -5.368161e-04 -1.593550e-04 1.095420e-03 2.392998e-03 -1.364451e-03 -4.050401e-04 2.784281e-03 > Transition dipole moment: 9 -> 21 8.256222e-03 -2.467155e-03 -7.062988e-04 8.645862e-03 2.098523e-02 -6.270884e-03 -1.795233e-03 2.197559e-02 > Transition dipole moment: 9 -> 22 4.129502e-05 2.244167e-05 -9.265046e-06 4.790353e-05 1.049615e-04 5.704104e-05 -2.354940e-05 1.217587e-04 > Transition dipole moment: 9 -> 23 1.764925e-04 -9.914556e-05 -2.347722e-05 2.037907e-04 4.485993e-04 -2.520029e-04 -5.967315e-05 5.179843e-04 > Transition dipole moment: 9 -> 24 9.411164e-05 -1.168104e-05 -9.141224e-06 9.527334e-05 2.392080e-04 -2.969025e-05 -2.323468e-05 2.421607e-04 > Transition dipole moment: 9 -> 25 -3.955333e-05 2.201855e-05 -4.285070e-07 4.527102e-05 -1.005345e-04 5.596558e-05 -1.089156e-06 1.150675e-04 > Transition dipole moment: 9 -> 26 -5.829579e-05 2.489220e-04 -6.080993e-06 2.557295e-04 -1.481731e-04 6.326968e-04 -1.545634e-05 6.499996e-04 > Transition dipole moment: 9 -> 27 2.250316e-04 3.550599e-04 -3.474862e-05 4.217988e-04 5.719733e-04 9.024725e-04 -8.832221e-05 1.072106e-03 > Transition dipole moment: 9 -> 28 -2.882321e-04 -4.800789e-05 2.770540e-05 2.935134e-04 -7.326132e-04 -1.220239e-04 7.042011e-05 7.460368e-04 > Transition dipole moment: 9 -> 29 2.136466e-04 2.085560e-04 -3.113393e-05 3.001829e-04 5.430357e-04 5.300965e-04 -7.913458e-05 7.629891e-04 > Transition dipole moment: 9 -> 30 2.599035e-03 2.845971e-03 -3.819063e-04 3.873033e-03 6.606091e-03 7.233737e-03 -9.707093e-04 9.844270e-03 > Transition dipole moment: 9 -> 31 4.093956e-04 4.033642e-04 1.582780e-04 5.961202e-04 1.040580e-03 1.025250e-03 4.023025e-04 1.515187e-03 > Transition dipole moment: 9 -> 32 -1.298495e-04 -1.852132e-04 9.654643e-05 2.459391e-04 -3.300446e-04 -4.707650e-04 2.453966e-04 6.251149e-04 > Transition dipole moment: 9 -> 33 -1.487813e-02 5.104369e-03 1.466261e-03 1.579757e-02 -3.781644e-02 1.297402e-02 3.726864e-03 4.015343e-02 > Transition dipole moment: 9 -> 34 -4.917943e-03 1.330306e-03 5.011184e-04 5.119277e-03 -1.250017e-02 3.381302e-03 1.273716e-03 1.301191e-02 > Transition dipole moment: 9 -> 35 3.462294e-04 -1.916805e-03 3.219662e-05 1.948089e-03 8.800275e-04 -4.872033e-03 8.183565e-05 4.951550e-03 > Transition dipole moment: 9 -> 36 7.877722e-05 -2.914926e-04 1.525554e-06 3.019538e-04 2.002318e-04 -7.409004e-04 3.877571e-06 7.674902e-04 > Transition dipole moment: 9 -> 37 6.760266e-04 3.856287e-04 -3.429652e-05 7.790364e-04 1.718289e-03 9.801705e-04 -8.717307e-05 1.980113e-03 > Transition dipole moment: 9 -> 38 -1.300686e-04 1.372052e-04 8.348163e-05 2.066695e-04 -3.306015e-04 3.487408e-04 2.121892e-04 5.253016e-04 > Transition dipole moment: 9 -> 39 1.210059e-03 1.225875e-03 -1.801919e-04 1.731901e-03 3.075663e-03 3.115863e-03 -4.580021e-04 4.402053e-03 > Transition dipole moment: 9 -> 40 -2.198844e-03 3.504048e-04 1.765682e-04 2.233579e-03 -5.588906e-03 8.906402e-04 4.487918e-04 5.677194e-03 > Transition dipole moment: 9 -> 41 6.016490e-04 8.785344e-04 -1.027234e-04 1.069746e-03 1.529239e-03 2.233012e-03 -2.610969e-04 2.719023e-03 > Transition dipole moment: 9 -> 42 2.102050e-03 2.480944e-03 -3.282487e-04 3.268248e-03 5.342881e-03 6.305931e-03 -8.343251e-04 8.307060e-03 > Transition dipole moment: 9 -> 43 -1.101936e-04 -1.259637e-04 1.840333e-05 1.683692e-04 -2.800844e-04 -3.201679e-04 4.677662e-05 4.279518e-04 > Transition dipole moment: 9 -> 44 -6.825984e-05 2.449499e-05 4.761265e-06 7.267792e-05 -1.734993e-04 6.226006e-05 1.210193e-05 1.847289e-04 > Transition dipole moment: 9 -> 45 3.202925e-06 2.110344e-05 -1.485054e-06 2.139671e-05 8.141025e-06 5.363961e-05 -3.774633e-06 5.438503e-05 > Transition dipole moment: 9 -> 46 1.040518e-03 1.141268e-03 -1.581912e-04 1.552480e-03 2.644734e-03 2.900815e-03 -4.020819e-04 3.946012e-03 > Transition dipole moment: 9 -> 47 -3.577659e-04 -4.074113e-04 5.257793e-05 5.447429e-04 -9.093505e-04 -1.035536e-03 1.336398e-04 1.384599e-03 > Transition dipole moment: 9 -> 48 -7.997672e-04 2.715725e-04 5.675101e-05 8.465223e-04 -2.032806e-03 6.902686e-04 1.442467e-04 2.151645e-03 > Transition dipole moment: 9 -> 49 7.166285e-05 7.753649e-05 -1.124111e-05 1.061783e-04 1.821488e-04 1.970781e-04 -2.857206e-05 2.698784e-04 > Transition dipole moment: 10 -> 11 5.589741e-04 -1.253893e-03 -3.160539e-05 1.373208e-03 1.420771e-03 -3.187080e-03 -8.033291e-05 3.490347e-03 > Transition dipole moment: 10 -> 12 4.594734e-04 3.059517e-03 2.538561e-04 3.104223e-03 1.167865e-03 7.776518e-03 6.452379e-04 7.890150e-03 > Transition dipole moment: 10 -> 13 1.001665e-02 -1.713656e-02 -4.112976e-04 1.985357e-02 2.545979e-02 -4.355680e-02 -1.045415e-03 5.046274e-02 > Transition dipole moment: 10 -> 14 9.834391e-05 5.302577e-03 2.452083e-04 5.309155e-03 2.499653e-04 1.347781e-02 6.232574e-04 1.349453e-02 > Transition dipole moment: 10 -> 15 -9.436989e-05 -1.943042e-04 -4.276523e-06 2.160512e-04 -2.398644e-04 -4.938722e-04 -1.086984e-05 5.491474e-04 > Transition dipole moment: 10 -> 16 4.089311e-05 -3.873949e-05 -9.049228e-06 5.705158e-05 1.039399e-04 -9.846597e-05 -2.300085e-05 1.450107e-04 > Transition dipole moment: 10 -> 17 6.090816e-03 -9.348285e-03 -2.528219e-04 1.116030e-02 1.548131e-02 -2.376098e-02 -6.426093e-04 2.836667e-02 > Transition dipole moment: 10 -> 18 6.537645e-03 -1.024388e-02 -2.764055e-04 1.215542e-02 1.661704e-02 -2.603735e-02 -7.025527e-04 3.089600e-02 > Transition dipole moment: 10 -> 19 -4.355553e-04 -5.851115e-05 -2.605336e-05 4.402394e-04 -1.107071e-03 -1.487205e-04 -6.622106e-05 1.118977e-03 > Transition dipole moment: 10 -> 20 1.757421e-03 -2.627475e-05 -4.906463e-06 1.757624e-03 4.466919e-03 -6.678376e-05 -1.247099e-05 4.467436e-03 > Transition dipole moment: 10 -> 21 4.169908e-04 -1.775186e-04 -3.666167e-05 4.546848e-04 1.059885e-03 -4.512075e-04 -9.318470e-05 1.155694e-03 > Transition dipole moment: 10 -> 22 1.926817e-05 -7.383403e-05 -2.349206e-06 7.634295e-05 4.897482e-05 -1.876674e-04 -5.971087e-06 1.940445e-04 > Transition dipole moment: 10 -> 23 -4.653693e-05 2.921430e-05 -6.355135e-07 5.495057e-05 -1.182851e-04 7.425536e-05 -1.615315e-06 1.396704e-04 > Transition dipole moment: 10 -> 24 5.753745e-05 -2.911078e-05 -1.157840e-06 6.449291e-05 1.462456e-04 -7.399224e-05 -2.942936e-06 1.639247e-04 > Transition dipole moment: 10 -> 25 1.567315e-04 -2.887853e-05 -9.754426e-07 1.593728e-04 3.983718e-04 -7.340192e-05 -2.479328e-06 4.050853e-04 > Transition dipole moment: 10 -> 26 2.915679e-04 -3.721433e-04 -9.089335e-06 4.728478e-04 7.410918e-04 -9.458941e-04 -2.310279e-05 1.201860e-03 > Transition dipole moment: 10 -> 27 3.829484e-04 -6.630243e-04 -1.762171e-05 7.658729e-04 9.733581e-04 -1.685240e-03 -4.478992e-05 1.946655e-03 > Transition dipole moment: 10 -> 28 -1.342104e-04 2.077973e-04 6.281773e-06 2.474502e-04 -3.411289e-04 5.281682e-04 1.596668e-05 6.289558e-04 > Transition dipole moment: 10 -> 29 2.690491e-04 -4.418329e-04 -1.208630e-05 5.174454e-04 6.838547e-04 -1.123027e-03 -3.072030e-05 1.315215e-03 > Transition dipole moment: 10 -> 30 3.578541e-03 -5.821158e-03 -1.580701e-04 6.834971e-03 9.095747e-03 -1.479591e-02 -4.017742e-04 1.737277e-02 > Transition dipole moment: 10 -> 31 1.603738e-04 5.403207e-05 8.876647e-06 1.694639e-04 4.076297e-04 1.373359e-04 2.256219e-05 4.307344e-04 > Transition dipole moment: 10 -> 32 -8.787929e-04 6.810784e-04 2.002141e-05 1.112001e-03 -2.233669e-03 1.731129e-03 5.088935e-05 2.826424e-03 > Transition dipole moment: 10 -> 33 -5.442064e-04 2.439731e-04 7.101797e-05 6.006055e-04 -1.383235e-03 6.201178e-04 1.805097e-04 1.526587e-03 > Transition dipole moment: 10 -> 34 -1.072151e-03 6.574177e-04 3.728840e-05 1.258211e-03 -2.725136e-03 1.670989e-03 9.477768e-05 3.198055e-03 > Transition dipole moment: 10 -> 35 -1.588431e-03 2.791059e-03 6.954487e-05 3.212159e-03 -4.037390e-03 7.094167e-03 1.767655e-04 8.164494e-03 > Transition dipole moment: 10 -> 36 -1.732421e-04 3.949629e-04 1.036500e-05 4.314115e-04 -4.403376e-04 1.003896e-03 2.634522e-05 1.096539e-03 > Transition dipole moment: 10 -> 37 1.857451e-04 -5.762208e-04 -2.363826e-05 6.058799e-04 4.721170e-04 -1.464608e-03 -6.008248e-05 1.539993e-03 > Transition dipole moment: 10 -> 38 -3.233245e-04 3.995549e-04 2.202624e-06 5.139919e-04 -8.218089e-04 1.015568e-03 5.598512e-06 1.306437e-03 > Transition dipole moment: 10 -> 39 1.592692e-03 -2.580458e-03 -7.052579e-05 3.033217e-03 4.048220e-03 -6.558870e-03 -1.792587e-04 7.709669e-03 > Transition dipole moment: 10 -> 40 -3.391783e-04 4.319718e-04 1.850214e-05 5.495306e-04 -8.621055e-04 1.097963e-03 4.702777e-05 1.396768e-03 > Transition dipole moment: 10 -> 41 1.028136e-03 -1.715297e-03 -4.616385e-05 2.000360e-03 2.613262e-03 -4.359852e-03 -1.173368e-04 5.084409e-03 > Transition dipole moment: 10 -> 42 3.094711e-03 -5.043098e-03 -1.366010e-04 5.918507e-03 7.865972e-03 -1.281828e-02 -3.472053e-04 1.504335e-02 > Transition dipole moment: 10 -> 43 -1.845666e-04 2.642068e-04 7.175106e-06 3.223686e-04 -4.691216e-04 6.715468e-04 1.823730e-05 8.193795e-04 > Transition dipole moment: 10 -> 44 3.169168e-06 -8.770092e-06 5.655420e-09 9.325136e-06 8.055223e-06 -2.229135e-05 1.437465e-08 2.370214e-05 > Transition dipole moment: 10 -> 45 2.413841e-05 -3.619320e-05 -9.429940e-07 4.351436e-05 6.135374e-05 -9.199395e-05 -2.396852e-06 1.106025e-04 > Transition dipole moment: 10 -> 46 1.437448e-03 -2.355754e-03 -6.404736e-05 2.760423e-03 3.653630e-03 -5.987731e-03 -1.627922e-04 7.016297e-03 > Transition dipole moment: 10 -> 47 -4.903400e-04 8.230901e-04 2.228543e-05 9.583357e-04 -1.246320e-03 2.092087e-03 5.664392e-05 2.435847e-03 > Transition dipole moment: 10 -> 48 1.468737e-05 -7.678672e-05 7.395032e-07 7.818226e-05 3.733158e-05 -1.951724e-04 1.879630e-06 1.987195e-04 > Transition dipole moment: 10 -> 49 1.049692e-04 -1.638285e-04 -4.381192e-06 1.946214e-04 2.668051e-04 -4.164105e-04 -1.113588e-05 4.946784e-04 > Transition dipole moment: 11 -> 12 -1.069328e-03 -1.807698e-04 -1.081147e-04 1.089876e-03 -2.717962e-03 -4.594710e-04 -2.748001e-04 2.770189e-03 > Transition dipole moment: 11 -> 13 8.641704e-03 -1.302406e-02 -3.271193e-04 1.563369e-02 2.196503e-02 -3.310387e-02 -8.314545e-04 3.973688e-02 > Transition dipole moment: 11 -> 14 -3.023300e-03 1.993113e-03 -3.901254e-05 3.621376e-03 -7.684464e-03 5.065990e-03 -9.916000e-05 9.204623e-03 > Transition dipole moment: 11 -> 15 1.083141e-04 -1.454674e-04 -3.347570e-06 1.813943e-04 2.753070e-04 -3.697413e-04 -8.508675e-06 4.610585e-04 > Transition dipole moment: 11 -> 16 8.230400e-06 -4.415108e-06 -2.332621e-07 9.342755e-06 2.091959e-05 -1.122209e-05 -5.928933e-07 2.374692e-05 > Transition dipole moment: 11 -> 17 4.399254e-03 -6.734710e-03 -1.555767e-04 8.045741e-03 1.118179e-02 -1.711793e-02 -3.954366e-04 2.045024e-02 > Transition dipole moment: 11 -> 18 5.092995e-03 -7.385697e-03 -1.700625e-04 8.973073e-03 1.294511e-02 -1.877257e-02 -4.322559e-04 2.280728e-02 > Transition dipole moment: 11 -> 19 -2.046966e-06 1.969392e-05 6.815282e-08 1.980013e-05 -5.202870e-06 5.005697e-05 1.732272e-07 5.032693e-05 > Transition dipole moment: 11 -> 20 2.303752e-06 1.520858e-05 2.227523e-07 1.538369e-05 5.855556e-06 3.865636e-05 5.661801e-07 3.910144e-05 > Transition dipole moment: 11 -> 21 4.189605e-05 -3.173328e-05 -1.272674e-06 5.257280e-05 1.064891e-04 -8.065797e-05 -3.234814e-06 1.336268e-04 > Transition dipole moment: 11 -> 22 -1.870828e-04 -4.775551e-05 -2.609171e-06 1.930994e-04 -4.755172e-04 -1.213824e-04 -6.631852e-06 4.908098e-04 > Transition dipole moment: 11 -> 23 5.849561e-05 2.872537e-05 7.213152e-07 6.517211e-05 1.486810e-04 7.301261e-05 1.833401e-06 1.656510e-04 > Transition dipole moment: 11 -> 24 -6.786148e-05 -1.768753e-05 -8.752153e-07 7.013413e-05 -1.724867e-04 -4.495722e-05 -2.224576e-06 1.782632e-04 > Transition dipole moment: 11 -> 25 -2.001921e-04 -1.895253e-05 -8.754989e-08 2.010872e-04 -5.088376e-04 -4.817254e-05 -2.225297e-07 5.111129e-04 > Transition dipole moment: 11 -> 26 2.048970e-04 -2.703306e-04 -6.200192e-06 3.392637e-04 5.207962e-04 -6.871121e-04 -1.575932e-05 8.623225e-04 > Transition dipole moment: 11 -> 27 3.521658e-04 -4.794389e-04 -1.101984e-05 5.949822e-04 8.951163e-04 -1.218612e-03 -2.800965e-05 1.512294e-03 > Transition dipole moment: 11 -> 28 -1.061852e-04 1.478813e-04 3.414952e-06 1.820874e-04 -2.698959e-04 3.758768e-04 8.679945e-06 4.628202e-04 > Transition dipole moment: 11 -> 29 2.203365e-04 -3.182847e-04 -7.385577e-06 3.871794e-04 5.600396e-04 -8.089993e-04 -1.877227e-05 9.841121e-04 > Transition dipole moment: 11 -> 30 2.880313e-03 -4.195376e-03 -9.716915e-05 5.089875e-03 7.321026e-03 -1.066358e-02 -2.469794e-04 1.293717e-02 > Transition dipole moment: 11 -> 31 -1.410391e-05 2.378937e-05 6.592915e-07 2.766386e-05 -3.584857e-05 6.046656e-05 1.675752e-06 7.031453e-05 > Transition dipole moment: 11 -> 32 -3.445890e-04 4.817524e-04 1.133260e-05 5.924149e-04 -8.758581e-04 1.224493e-03 2.880460e-05 1.505769e-03 > Transition dipole moment: 11 -> 33 -2.461442e-05 7.483066e-06 2.444579e-06 2.584264e-05 -6.256363e-05 1.902006e-05 6.213501e-06 6.568545e-05 > Transition dipole moment: 11 -> 34 -2.873689e-04 4.155750e-04 1.034279e-05 5.053616e-04 -7.304189e-04 1.056286e-03 2.628876e-05 1.284501e-03 > Transition dipole moment: 11 -> 35 -1.347360e-03 2.025872e-03 4.683366e-05 2.433460e-03 -3.424647e-03 5.149253e-03 1.190393e-04 6.185239e-03 > Transition dipole moment: 11 -> 36 -2.094279e-04 2.808447e-04 6.216543e-06 3.503889e-04 -5.323127e-04 7.138361e-04 1.580088e-05 8.906000e-04 > Transition dipole moment: 11 -> 37 3.231888e-04 -3.287098e-04 -3.992240e-06 4.609957e-04 8.214641e-04 -8.354971e-04 -1.014726e-05 1.171734e-03 > Transition dipole moment: 11 -> 38 -2.385174e-04 4.051334e-04 1.428496e-05 4.703485e-04 -6.062509e-04 1.029747e-03 3.630875e-05 1.195507e-03 > Transition dipole moment: 11 -> 39 1.308218e-03 -1.858604e-03 -4.300156e-05 2.273256e-03 3.325160e-03 -4.724102e-03 -1.092991e-04 5.778043e-03 > Transition dipole moment: 11 -> 40 -2.124831e-04 2.904487e-04 6.829235e-06 3.599391e-04 -5.400782e-04 7.382472e-04 1.735819e-05 9.148741e-04 > Transition dipole moment: 11 -> 41 8.801723e-04 -1.237586e-03 -2.856747e-05 1.518927e-03 2.237175e-03 -3.145630e-03 -7.261127e-05 3.860727e-03 > Transition dipole moment: 11 -> 42 2.584723e-03 -3.637066e-03 -8.416200e-05 4.462748e-03 6.569712e-03 -9.244501e-03 -2.139185e-04 1.134318e-02 > Transition dipole moment: 11 -> 43 -1.323113e-04 1.901762e-04 4.411202e-06 2.317169e-04 -3.363020e-04 4.833797e-04 1.121216e-05 5.889658e-04 > Transition dipole moment: 11 -> 44 3.134627e-06 -7.036352e-06 -1.684540e-07 7.704837e-06 7.967430e-06 -1.788463e-05 -4.281676e-07 1.958375e-05 > Transition dipole moment: 11 -> 45 1.589399e-05 -2.619089e-05 -6.017191e-07 3.064219e-05 4.039850e-05 -6.657062e-05 -1.529418e-06 7.788469e-05 > Transition dipole moment: 11 -> 46 1.213110e-03 -1.698168e-03 -3.932210e-05 2.087333e-03 3.083419e-03 -4.316314e-03 -9.994683e-05 5.305471e-03 > Transition dipole moment: 11 -> 47 -4.282531e-04 5.936026e-04 1.372435e-05 7.320882e-04 -1.088511e-03 1.508788e-03 3.488381e-05 1.860783e-03 > Transition dipole moment: 11 -> 48 4.346450e-05 -6.406313e-05 -1.434612e-06 7.742935e-05 1.104758e-04 -1.628323e-04 -3.646421e-06 1.968058e-04 > Transition dipole moment: 11 -> 49 8.505338e-05 -1.188847e-04 -2.795825e-06 1.462035e-04 2.161842e-04 -3.021747e-04 -7.106279e-06 3.716122e-04 > Transition dipole moment: 12 -> 13 3.388176e-02 6.479809e-02 6.806086e-03 7.343765e-02 8.611887e-02 1.647003e-01 1.729935e-02 1.866599e-01 > Transition dipole moment: 12 -> 14 1.317220e-01 1.675993e-01 2.097338e-02 2.141963e-01 3.348039e-01 4.259949e-01 5.330903e-02 5.444329e-01 > Transition dipole moment: 12 -> 15 -7.187873e-05 1.384153e-04 2.930733e-06 1.559934e-04 -1.826975e-04 3.518167e-04 7.449182e-06 3.964958e-04 > Transition dipole moment: 12 -> 16 -1.949666e-04 -3.146241e-04 -4.018254e-05 3.723103e-04 -4.955558e-04 -7.996948e-04 -1.021339e-04 9.463185e-04 > Transition dipole moment: 12 -> 17 -5.159966e-03 4.881986e-03 -6.558875e-06 7.103456e-03 -1.311533e-02 1.240877e-02 -1.667100e-05 1.805519e-02 > Transition dipole moment: 12 -> 18 -5.499785e-03 5.459794e-03 5.195938e-06 7.749647e-03 -1.397906e-02 1.387742e-02 1.320676e-05 1.969764e-02 > Transition dipole moment: 12 -> 19 -2.986274e-04 -8.448182e-04 -1.049743e-04 9.021728e-04 -7.590354e-04 -2.147314e-03 -2.668182e-04 2.293095e-03 > Transition dipole moment: 12 -> 20 -2.072339e-04 -2.432415e-04 -2.295838e-05 3.203739e-04 -5.267361e-04 -6.182585e-04 -5.835440e-05 8.143093e-04 > Transition dipole moment: 12 -> 21 -8.789532e-04 -1.098241e-03 -1.421675e-04 1.413826e-03 -2.234077e-03 -2.791452e-03 -3.613538e-04 3.593588e-03 > Transition dipole moment: 12 -> 22 -1.080796e-04 1.323390e-05 -3.217718e-06 1.089343e-04 -2.747110e-04 3.363723e-05 -8.178624e-06 2.768835e-04 > Transition dipole moment: 12 -> 23 -1.257024e-04 -4.208304e-04 -4.897389e-05 4.419250e-04 -3.195038e-04 -1.069644e-03 -1.244792e-04 1.123262e-03 > Transition dipole moment: 12 -> 24 1.839132e-04 -2.931535e-05 -4.783984e-06 1.862964e-04 4.674608e-04 -7.451220e-05 -1.215968e-05 4.735182e-04 > Transition dipole moment: 12 -> 25 -1.913090e-04 -9.730240e-05 -1.269167e-05 2.150069e-04 -4.862591e-04 -2.473181e-04 -3.225902e-05 5.464932e-04 > Transition dipole moment: 12 -> 26 -2.529206e-04 2.796412e-04 1.824078e-05 3.774927e-04 -6.428601e-04 7.107771e-04 4.636344e-05 9.594909e-04 > Transition dipole moment: 12 -> 27 -3.362468e-04 3.781005e-04 3.238421e-06 5.059964e-04 -8.546543e-04 9.610357e-04 8.231247e-06 1.286115e-03 > Transition dipole moment: 12 -> 28 1.286971e-04 -9.418261e-05 1.759369e-06 1.594879e-04 3.271154e-04 -2.393884e-04 4.471870e-06 4.053780e-04 > Transition dipole moment: 12 -> 29 -2.265892e-04 2.520530e-04 2.598022e-06 3.389398e-04 -5.759325e-04 6.406551e-04 6.603515e-06 8.614992e-04 > Transition dipole moment: 12 -> 30 -3.048172e-03 3.215375e-03 1.820736e-05 4.430611e-03 -7.747681e-03 8.172669e-03 4.627849e-05 1.126149e-02 > Transition dipole moment: 12 -> 31 -5.538169e-05 1.735536e-04 2.336943e-05 1.836684e-04 -1.407662e-04 4.411292e-04 5.939917e-05 4.668387e-04 > Transition dipole moment: 12 -> 32 3.747820e-04 -3.216081e-04 1.238353e-06 4.938571e-04 9.526011e-04 -8.174465e-04 3.147580e-06 1.255260e-03 > Transition dipole moment: 12 -> 33 -2.213465e-04 1.388413e-04 2.932565e-05 2.629281e-04 -5.626068e-04 3.528994e-04 7.453838e-05 6.682966e-04 > Transition dipole moment: 12 -> 34 5.100459e-04 -2.852051e-04 -1.207271e-05 5.844950e-04 1.296408e-03 -7.249191e-04 -3.068578e-05 1.485639e-03 > Transition dipole moment: 12 -> 35 1.629254e-03 -1.291772e-03 2.795638e-05 2.079405e-03 4.141153e-03 -3.283358e-03 7.105805e-05 5.285322e-03 > Transition dipole moment: 12 -> 36 6.147750e-04 3.650897e-04 7.096696e-05 7.185229e-04 1.562603e-03 9.279656e-04 1.803801e-04 1.826303e-03 > Transition dipole moment: 12 -> 37 -5.815214e-03 -6.962572e-03 -8.923407e-04 9.115394e-03 -1.478080e-02 -1.769710e-02 -2.268104e-03 2.316902e-02 > Transition dipole moment: 12 -> 38 -7.517178e-03 -1.038785e-02 -1.250927e-03 1.288333e-02 -1.910676e-02 -2.640330e-02 -3.179540e-03 3.274618e-02 > Transition dipole moment: 12 -> 39 -1.347466e-03 1.405848e-03 5.574430e-06 1.947333e-03 -3.424918e-03 3.573309e-03 1.416879e-05 4.949627e-03 > Transition dipole moment: 12 -> 40 4.096699e-04 1.120017e-05 2.855063e-05 4.108162e-04 1.041277e-03 2.846799e-05 7.256848e-05 1.044191e-03 > Transition dipole moment: 12 -> 41 -9.189026e-04 9.334957e-04 5.165762e-06 1.309894e-03 -2.335618e-03 2.372710e-03 1.313006e-05 3.329420e-03 > Transition dipole moment: 12 -> 42 -2.524926e-03 2.892165e-03 2.845313e-05 3.839360e-03 -6.417724e-03 7.351152e-03 7.232065e-05 9.758681e-03 > Transition dipole moment: 12 -> 43 1.339009e-04 -1.491383e-04 -1.277893e-06 2.004328e-04 3.403423e-04 -3.790718e-04 -3.248080e-06 5.094496e-04 > Transition dipole moment: 12 -> 44 5.027233e-06 1.364430e-05 1.086320e-06 1.458149e-05 1.277795e-05 3.468035e-05 2.761150e-06 3.706247e-05 > Transition dipole moment: 12 -> 45 -1.863623e-05 2.019558e-05 7.759150e-08 2.748047e-05 -4.736857e-05 5.133205e-05 1.972180e-07 6.984840e-05 > Transition dipole moment: 12 -> 46 -1.191430e-03 1.332994e-03 1.124101e-05 1.787878e-03 -3.028314e-03 3.388134e-03 2.857181e-05 4.544333e-03 > Transition dipole moment: 12 -> 47 4.246573e-04 -4.551559e-04 -2.524774e-06 6.225007e-04 1.079371e-03 -1.156891e-03 -6.417336e-06 1.582239e-03 > Transition dipole moment: 12 -> 48 3.625112e-05 1.450978e-04 1.255599e-05 1.500839e-04 9.214118e-05 3.688020e-04 3.191415e-05 3.814753e-04 > Transition dipole moment: 12 -> 49 -2.383388e-05 1.592708e-04 8.302946e-06 1.612581e-04 -6.057970e-05 4.048261e-04 2.110399e-05 4.098774e-04 > Transition dipole moment: 13 -> 14 2.798353e-02 5.174579e-02 4.813218e-03 5.902433e-02 7.112704e-02 1.315247e-01 1.223398e-02 1.500249e-01 > Transition dipole moment: 13 -> 15 1.291481e-03 -2.062663e-03 -4.764746e-05 2.434086e-03 3.282617e-03 -5.242768e-03 -1.211078e-04 6.186830e-03 > Transition dipole moment: 13 -> 16 8.007916e-05 -2.016301e-04 -1.980122e-05 2.178520e-04 2.035410e-04 -5.124928e-04 -5.032969e-05 5.537246e-04 > Transition dipole moment: 13 -> 17 5.850775e-02 -9.548913e-02 -2.285029e-03 1.120114e-01 1.487119e-01 -2.427092e-01 -5.807966e-03 2.847046e-01 > Transition dipole moment: 13 -> 18 6.435364e-02 -1.046533e-01 -2.500967e-03 1.228819e-01 1.635707e-01 -2.660023e-01 -6.356826e-03 3.123347e-01 > Transition dipole moment: 13 -> 19 4.910297e-05 -2.896461e-05 -4.009066e-05 6.969441e-05 1.248073e-04 -7.362072e-05 -1.019003e-04 1.771456e-04 > Transition dipole moment: 13 -> 20 -3.115677e-04 1.756837e-04 -6.227833e-06 3.577401e-04 -7.919263e-04 4.465434e-04 -1.582958e-05 9.092848e-04 > Transition dipole moment: 13 -> 21 4.454470e-04 -9.739544e-04 -8.064156e-05 1.074017e-03 1.132214e-03 -2.475546e-03 -2.049704e-04 2.729880e-03 > Transition dipole moment: 13 -> 22 2.313770e-04 -7.146398e-04 -1.859936e-05 7.513929e-04 5.881017e-04 -1.816434e-03 -4.727486e-05 1.909851e-03 > Transition dipole moment: 13 -> 23 -8.937116e-05 2.591417e-04 -4.533915e-06 2.741573e-04 -2.271589e-04 6.586727e-04 -1.152406e-05 6.968384e-04 > Transition dipole moment: 13 -> 24 1.115630e-04 -3.936719e-04 -1.352490e-05 4.093981e-04 2.835650e-04 -1.000614e-03 -3.437688e-05 1.040586e-03 > Transition dipole moment: 13 -> 25 5.172554e-05 -2.434860e-04 -6.875197e-06 2.490145e-04 1.314732e-04 -6.188798e-04 -1.747501e-05 6.329319e-04 > Transition dipole moment: 13 -> 26 2.358360e-03 -3.746347e-03 -8.679811e-05 4.427698e-03 5.994355e-03 -9.522267e-03 -2.206188e-04 1.125409e-02 > Transition dipole moment: 13 -> 27 4.191688e-03 -6.784676e-03 -1.613042e-04 7.976722e-03 1.065421e-02 -1.724493e-02 -4.099944e-04 2.027481e-02 > Transition dipole moment: 13 -> 28 -1.292023e-03 2.097877e-03 5.104755e-05 2.464350e-03 -3.283995e-03 5.332274e-03 1.297500e-04 6.263753e-03 > Transition dipole moment: 13 -> 29 2.776393e-03 -4.508321e-03 -1.076164e-04 5.295744e-03 7.056889e-03 -1.145901e-02 -2.735336e-04 1.346044e-02 > Transition dipole moment: 13 -> 30 3.655246e-02 -5.943334e-02 -1.419040e-03 6.978838e-02 9.290711e-02 -1.510645e-01 -3.606842e-03 1.773844e-01 > Transition dipole moment: 13 -> 31 -3.310833e-04 4.136052e-04 2.078019e-05 5.302049e-04 -8.415299e-04 1.051280e-03 5.281798e-05 1.347647e-03 > Transition dipole moment: 13 -> 32 -4.070924e-03 6.833191e-03 1.635861e-04 7.955607e-03 -1.034726e-02 1.736824e-02 4.157945e-04 2.022114e-02 > Transition dipole moment: 13 -> 33 -6.581892e-04 2.134192e-04 6.219354e-05 6.947150e-04 -1.672951e-03 5.424576e-04 1.580802e-04 1.765790e-03 > Transition dipole moment: 13 -> 34 -3.700909e-03 5.912028e-03 1.584794e-04 6.976670e-03 -9.406774e-03 1.502688e-02 4.028144e-04 1.773293e-02 > Transition dipole moment: 13 -> 35 -1.737574e-02 2.856036e-02 6.783472e-04 3.343757e-02 -4.416474e-02 7.259322e-02 1.724187e-03 8.498984e-02 > Transition dipole moment: 13 -> 36 -3.487916e-03 6.021486e-03 1.972516e-04 6.961520e-03 -8.865401e-03 1.530509e-02 5.013637e-04 1.769442e-02 > Transition dipole moment: 13 -> 37 1.727506e-03 -6.836295e-03 -3.436793e-04 7.059555e-03 4.390883e-03 -1.737613e-02 -8.735458e-04 1.794360e-02 > Transition dipole moment: 13 -> 38 -5.047836e-03 2.402017e-03 -1.992367e-04 5.593749e-03 -1.283032e-02 6.105320e-03 -5.064093e-04 1.421790e-02 > Transition dipole moment: 13 -> 39 1.620984e-02 -2.633668e-02 -6.295369e-04 3.093179e-02 4.120132e-02 -6.694117e-02 -1.600124e-03 7.862079e-02 > Transition dipole moment: 13 -> 40 -2.561533e-03 4.213603e-03 1.125644e-04 4.932400e-03 -6.510768e-03 1.070991e-02 2.861103e-04 1.253691e-02 > Transition dipole moment: 13 -> 41 1.080732e-02 -1.752320e-02 -4.185913e-04 2.059213e-02 2.746947e-02 -4.453955e-02 -1.063953e-03 5.234000e-02 > Transition dipole moment: 13 -> 42 3.174219e-02 -5.149328e-02 -1.226372e-03 6.050313e-02 8.068062e-02 -1.308829e-01 -3.117127e-03 1.537836e-01 > Transition dipole moment: 13 -> 43 -1.655967e-03 2.693491e-03 6.425544e-05 3.162475e-03 -4.209049e-03 6.846173e-03 1.633211e-04 8.038212e-03 > Transition dipole moment: 13 -> 44 5.935969e-05 -9.792871e-05 -1.948037e-06 1.145312e-04 1.508773e-04 -2.489100e-04 -4.951418e-06 2.911094e-04 > Transition dipole moment: 13 -> 45 2.270531e-04 -3.709639e-04 -8.790690e-06 4.350226e-04 5.771116e-04 -9.428965e-04 -2.234371e-05 1.105717e-03 > Transition dipole moment: 13 -> 46 1.482115e-02 -2.404774e-02 -5.734153e-04 2.825401e-02 3.767160e-02 -6.112327e-02 -1.457477e-03 7.181454e-02 > Transition dipole moment: 13 -> 47 -5.182612e-03 8.407026e-03 2.006565e-04 9.878148e-03 -1.317289e-02 2.136853e-02 5.100181e-04 2.510775e-02 > Transition dipole moment: 13 -> 48 5.653058e-04 -8.955827e-04 -1.705911e-05 1.059212e-03 1.436864e-03 -2.276345e-03 -4.335995e-05 2.692249e-03 > Transition dipole moment: 13 -> 49 1.041897e-03 -1.667284e-03 -3.796321e-05 1.966425e-03 2.648238e-03 -4.237815e-03 -9.649289e-05 4.998154e-03 > Transition dipole moment: 14 -> 15 1.521073e-04 9.807165e-04 6.899043e-05 9.948373e-04 3.866184e-04 2.492733e-03 1.753562e-04 2.528625e-03 > Transition dipole moment: 14 -> 16 -3.228139e-05 -3.715298e-04 -3.747034e-05 3.748073e-04 -8.205114e-05 -9.443348e-04 -9.524011e-05 9.526654e-04 > Transition dipole moment: 14 -> 17 3.945677e-03 4.401990e-02 2.661415e-03 4.427644e-02 1.002891e-02 1.118874e-01 6.764642e-03 1.125395e-01 > Transition dipole moment: 14 -> 18 3.778996e-03 4.765941e-02 2.864895e-03 4.789476e-02 9.605251e-03 1.211382e-01 7.281838e-03 1.217363e-01 > Transition dipole moment: 14 -> 19 -1.825830e-04 -7.805427e-04 -8.584317e-05 8.061963e-04 -4.640797e-04 -1.983942e-03 -2.181916e-04 2.049147e-03 > Transition dipole moment: 14 -> 20 -1.033591e-04 -2.303666e-04 -5.613069e-05 2.586553e-04 -2.627127e-04 -5.855337e-04 -1.426700e-04 6.574362e-04 > Transition dipole moment: 14 -> 21 4.718906e-05 -1.461613e-03 -1.458888e-04 1.469634e-03 1.199426e-04 -3.715051e-03 -3.708123e-04 3.735437e-03 > Transition dipole moment: 14 -> 22 -9.722700e-05 3.958925e-04 1.379585e-05 4.078901e-04 -2.471264e-04 1.006259e-03 3.506556e-05 1.036753e-03 > Transition dipole moment: 14 -> 23 -7.889675e-05 -4.909708e-04 -4.372398e-05 4.991881e-04 -2.005356e-04 -1.247923e-03 -1.111353e-04 1.268810e-03 > Transition dipole moment: 14 -> 24 1.483055e-04 -6.288021e-04 -3.302065e-05 6.468980e-04 3.769552e-04 -1.598256e-03 -8.393014e-05 1.644251e-03 > Transition dipole moment: 14 -> 25 -1.429125e-04 3.801069e-04 5.821412e-06 4.061270e-04 -3.632474e-04 9.661357e-04 1.479656e-05 1.032272e-03 > Transition dipole moment: 14 -> 26 6.028969e-05 2.022912e-03 9.089254e-05 2.025850e-03 1.532411e-04 5.141730e-03 2.310258e-04 5.149199e-03 > Transition dipole moment: 14 -> 27 1.815964e-04 3.015659e-03 1.792864e-04 3.026437e-03 4.615721e-04 7.665043e-03 4.557006e-04 7.692438e-03 > Transition dipole moment: 14 -> 28 -3.946066e-05 -9.271142e-04 -5.279288e-05 9.294542e-04 -1.002990e-04 -2.356490e-03 -1.341861e-04 2.362437e-03 > Transition dipole moment: 14 -> 29 1.287231e-04 1.978058e-03 1.158095e-04 1.985622e-03 3.271815e-04 5.027722e-03 2.943584e-04 5.046948e-03 > Transition dipole moment: 14 -> 30 1.548728e-03 2.618412e-02 1.537157e-03 2.627489e-02 3.936476e-03 6.655342e-02 3.907063e-03 6.678412e-02 > Transition dipole moment: 14 -> 31 -3.090262e-05 2.397376e-05 9.775358e-06 4.031465e-05 -7.854664e-05 6.093524e-05 2.484649e-05 1.024696e-04 > Transition dipole moment: 14 -> 32 -2.274871e-04 -2.966502e-03 -1.630265e-04 2.979675e-03 -5.782147e-04 -7.540098e-03 -4.143721e-04 7.573580e-03 > Transition dipole moment: 14 -> 33 -2.165989e-04 9.182195e-05 2.166948e-05 2.362539e-04 -5.505396e-04 2.333882e-04 5.507834e-05 6.004978e-04 > Transition dipole moment: 14 -> 34 -5.439905e-04 -2.346352e-03 -6.997400e-05 2.409604e-03 -1.382686e-03 -5.963834e-03 -1.778562e-04 6.124604e-03 > Transition dipole moment: 14 -> 35 1.479685e-03 -1.242264e-02 -6.540767e-04 1.252754e-02 3.760985e-03 -3.157521e-02 -1.662498e-03 3.184184e-02 > Transition dipole moment: 14 -> 36 -6.796394e-03 9.979057e-03 4.531964e-04 1.208213e-02 -1.727471e-02 2.536424e-02 1.151911e-03 3.070972e-02 > Transition dipole moment: 14 -> 37 -3.009627e-03 2.566264e-05 -2.825426e-04 3.022969e-03 -7.649710e-03 6.522794e-05 -7.181518e-04 7.683623e-03 > Transition dipole moment: 14 -> 38 -7.487454e-03 -1.268433e-02 -1.346742e-03 1.479080e-02 -1.903121e-02 -3.224035e-02 -3.423078e-03 3.759448e-02 > Transition dipole moment: 14 -> 39 4.767714e-04 1.127476e-02 6.502781e-04 1.130355e-02 1.211832e-03 2.865758e-02 1.652842e-03 2.873077e-02 > Transition dipole moment: 14 -> 40 -5.980227e-05 -1.514439e-03 -7.489927e-05 1.517469e-03 -1.520023e-04 -3.849321e-03 -1.903750e-04 3.857023e-03 > Transition dipole moment: 14 -> 41 3.443002e-04 7.653758e-03 4.382782e-04 7.674024e-03 8.751241e-04 1.945392e-02 1.113992e-03 1.950543e-02 > Transition dipole moment: 14 -> 42 1.249517e-03 2.247074e-02 1.318443e-03 2.254404e-02 3.175955e-03 5.711492e-02 3.351147e-03 5.730123e-02 > Transition dipole moment: 14 -> 43 -6.808852e-05 -1.175534e-03 -6.871508e-05 1.179507e-03 -1.730638e-04 -2.987909e-03 -1.746564e-04 2.998009e-03 > Transition dipole moment: 14 -> 44 5.969683e-06 4.528659e-05 3.230107e-06 4.579242e-05 1.517342e-05 1.151070e-04 8.210114e-06 1.163927e-04 > Transition dipole moment: 14 -> 45 1.066767e-05 1.634876e-04 9.819989e-06 1.641293e-04 2.711451e-05 4.155440e-04 2.495993e-05 4.171751e-04 > Transition dipole moment: 14 -> 46 5.613013e-04 1.047996e-02 6.130815e-04 1.051287e-02 1.426686e-03 2.663741e-02 1.558298e-03 2.672106e-02 > Transition dipole moment: 14 -> 47 -1.716474e-04 -3.659687e-03 -2.133082e-04 3.669915e-03 -4.362844e-04 -9.301999e-03 -5.421754e-04 9.327995e-03 > Transition dipole moment: 14 -> 48 1.336622e-04 3.187105e-04 2.586740e-05 3.465704e-04 3.397354e-04 8.100814e-04 6.574838e-05 8.808943e-04 > Transition dipole moment: 14 -> 49 1.219891e-04 8.046822e-04 5.519956e-05 8.157461e-04 3.100655e-04 2.045299e-03 1.403033e-04 2.073420e-03 > Transition dipole moment: 15 -> 16 3.729123e-07 3.034764e-06 3.751637e-07 3.080520e-06 9.478487e-07 7.713603e-06 9.535712e-07 7.829903e-06 > Transition dipole moment: 15 -> 17 1.729059e-03 6.037650e-04 1.465415e-04 1.837295e-03 4.394831e-03 1.534618e-03 3.724714e-04 4.669939e-03 > Transition dipole moment: 15 -> 18 2.299307e-03 6.047618e-04 1.563074e-04 2.382642e-03 5.844257e-03 1.537151e-03 3.972938e-04 6.056072e-03 > Transition dipole moment: 15 -> 19 3.360574e-06 6.957293e-06 3.291810e-07 7.733418e-06 8.541730e-06 1.768368e-05 8.366948e-07 1.965639e-05 > Transition dipole moment: 15 -> 20 -3.645467e-05 -8.346696e-06 -3.703355e-07 3.739983e-05 -9.265854e-05 -2.121519e-05 -9.412992e-07 9.506090e-05 > Transition dipole moment: 15 -> 21 7.024281e-06 9.433104e-06 1.598205e-06 1.186921e-05 1.785394e-05 2.397656e-05 4.062232e-06 3.016854e-05 > Transition dipole moment: 15 -> 22 3.613056e-06 -6.183448e-06 1.779334e-08 7.161670e-06 9.183474e-06 -1.571676e-05 4.522616e-08 1.820315e-05 > Transition dipole moment: 15 -> 23 1.200240e-06 6.242780e-06 2.915590e-07 6.363795e-06 3.050708e-06 1.586757e-05 7.410692e-07 1.617516e-05 > Transition dipole moment: 15 -> 24 -2.201750e-07 -2.557250e-06 1.958507e-08 2.566786e-06 -5.596291e-07 -6.499883e-06 4.978029e-08 6.524120e-06 > Transition dipole moment: 15 -> 25 -5.908854e-06 -2.375489e-06 1.151534e-07 6.369518e-06 -1.501881e-05 -6.037892e-06 2.926908e-07 1.618970e-05 > Transition dipole moment: 15 -> 26 4.803910e-05 1.958150e-05 6.572549e-06 5.229138e-05 1.221032e-04 4.977122e-05 1.670576e-05 1.329115e-04 > Transition dipole moment: 15 -> 27 5.640688e-06 3.698318e-05 9.440100e-06 3.858352e-05 1.433720e-05 9.400188e-05 2.399435e-05 9.806955e-05 > Transition dipole moment: 15 -> 28 -3.615645e-05 -1.035532e-05 -2.948060e-06 3.772549e-05 -9.190055e-05 -2.632061e-05 -7.493222e-06 9.588865e-05 > Transition dipole moment: 15 -> 29 7.775431e-05 2.146181e-05 6.270158e-06 8.090523e-05 1.976318e-04 5.455050e-05 1.593715e-05 2.056406e-04 > Transition dipole moment: 15 -> 30 1.036911e-03 2.840859e-04 8.231755e-05 1.078270e-03 2.635566e-03 7.220746e-04 2.092304e-04 2.740689e-03 > Transition dipole moment: 15 -> 31 -7.023614e-06 -3.025010e-06 -6.818191e-07 7.677677e-06 -1.785225e-05 -7.688811e-06 -1.733012e-06 1.951471e-05 > Transition dipole moment: 15 -> 32 -1.212172e-04 -3.109257e-05 -9.263354e-06 1.254838e-04 -3.081035e-04 -7.902943e-05 -2.354510e-05 3.189480e-04 > Transition dipole moment: 15 -> 33 -3.735459e-06 -1.061671e-06 2.678897e-07 3.892629e-06 -9.494591e-06 -2.698499e-06 6.809079e-07 9.894078e-06 > Transition dipole moment: 15 -> 34 -7.169676e-05 -2.586482e-05 -1.000241e-05 7.687303e-05 -1.822350e-04 -6.574182e-05 -2.542359e-05 1.953918e-04 > Transition dipole moment: 15 -> 35 -4.640281e-04 -3.180768e-05 -2.863157e-05 4.659974e-04 -1.179442e-03 -8.084708e-05 -7.277420e-05 1.184448e-03 > Transition dipole moment: 15 -> 36 -8.725616e-05 -2.639650e-05 -6.486826e-06 9.139197e-05 -2.217831e-04 -6.709323e-05 -1.648787e-05 2.322953e-04 > Transition dipole moment: 15 -> 37 2.350574e-04 2.154912e-04 2.631071e-05 3.199699e-04 5.974565e-04 5.477242e-04 6.687518e-05 8.132824e-04 > Transition dipole moment: 15 -> 38 -1.867828e-04 -1.505689e-04 -1.967435e-05 2.407195e-04 -4.747545e-04 -3.827081e-04 -5.000723e-05 6.118481e-04 > Transition dipole moment: 15 -> 39 4.920864e-04 1.049696e-04 3.448320e-05 5.043380e-04 1.250759e-03 2.668063e-04 8.764756e-05 1.281899e-03 > Transition dipole moment: 15 -> 40 -7.428115e-05 -2.061506e-05 -5.860409e-06 7.731115e-05 -1.888039e-04 -5.239827e-05 -1.489568e-05 1.965054e-04 > Transition dipole moment: 15 -> 41 3.105694e-04 7.652360e-05 2.385742e-05 3.207466e-04 7.893888e-04 1.945036e-04 6.063951e-05 8.152567e-04 > Transition dipole moment: 15 -> 42 9.264473e-04 2.296250e-04 6.969014e-05 9.570209e-04 2.354795e-03 5.836485e-04 1.771347e-04 2.432505e-03 > Transition dipole moment: 15 -> 43 -8.024199e-05 -1.119006e-05 -3.676678e-06 8.110186e-05 -2.039548e-04 -2.844229e-05 -9.345186e-06 2.061404e-04 > Transition dipole moment: 15 -> 44 1.883316e-06 3.616795e-07 1.252175e-07 1.921814e-06 4.786912e-06 9.192979e-07 3.182711e-07 4.884766e-06 > Transition dipole moment: 15 -> 45 7.055865e-06 1.706492e-06 4.977467e-07 7.276338e-06 1.793422e-05 4.337472e-06 1.265146e-06 1.849461e-05 > Transition dipole moment: 15 -> 46 4.475688e-04 1.065459e-04 3.255284e-05 4.612261e-04 1.137607e-03 2.708128e-04 8.274108e-05 1.172320e-03 > Transition dipole moment: 15 -> 47 -1.450540e-04 -3.708842e-05 -1.132616e-05 1.501483e-04 -3.686906e-04 -9.426937e-05 -2.878822e-05 3.816389e-04 > Transition dipole moment: 15 -> 48 1.526664e-05 2.260041e-06 1.034712e-06 1.546767e-05 3.880393e-05 5.744452e-06 2.629977e-06 3.931489e-05 > Transition dipole moment: 15 -> 49 3.343512e-05 1.054700e-05 2.462923e-06 3.514559e-05 8.498362e-05 2.680780e-05 6.260126e-06 8.933120e-05 > Transition dipole moment: 16 -> 17 2.302307e-03 3.637685e-05 9.982630e-06 2.302616e-03 5.851882e-03 9.246075e-05 2.537332e-05 5.852667e-03 > Transition dipole moment: 16 -> 18 2.250972e-03 4.376916e-05 1.054745e-05 2.251422e-03 5.721402e-03 1.112501e-04 2.680895e-05 5.722546e-03 > Transition dipole moment: 16 -> 19 1.057859e-04 -1.009422e-05 -2.533652e-06 1.062967e-04 2.688811e-04 -2.565696e-05 -6.439902e-06 2.701792e-04 > Transition dipole moment: 16 -> 20 3.975724e-05 -3.717898e-06 -5.991780e-07 3.993520e-05 1.010529e-04 -9.449957e-06 -1.522959e-06 1.015052e-04 > Transition dipole moment: 16 -> 21 -1.794095e-02 5.525298e-04 9.377143e-06 1.794946e-02 -4.560137e-02 1.404391e-03 2.383432e-05 4.562299e-02 > Transition dipole moment: 16 -> 22 1.292514e-04 -4.085378e-06 -1.153696e-07 1.293160e-04 3.285244e-04 -1.038400e-05 -2.932403e-07 3.286886e-04 > Transition dipole moment: 16 -> 23 -1.352077e-04 4.645709e-06 5.336684e-08 1.352875e-04 -3.436638e-04 1.180822e-05 1.356450e-07 3.438667e-04 > Transition dipole moment: 16 -> 24 1.256882e-03 -4.002794e-05 -9.430907e-07 1.257519e-03 3.194675e-03 -1.017409e-04 -2.397098e-06 3.196296e-03 > Transition dipole moment: 16 -> 25 2.258432e-04 -6.570097e-06 -8.288557e-08 2.259388e-04 5.740362e-04 -1.669952e-05 -2.106742e-07 5.742791e-04 > Transition dipole moment: 16 -> 26 1.255876e-03 -3.423861e-05 6.095045e-08 1.256342e-03 3.192118e-03 -8.702589e-05 1.549206e-07 3.193304e-03 > Transition dipole moment: 16 -> 27 -1.966178e-04 1.325468e-05 9.594803e-07 1.970664e-04 -4.997528e-04 3.369005e-05 2.438756e-06 5.008930e-04 > Transition dipole moment: 16 -> 28 2.667468e-02 -8.387226e-04 -1.916276e-05 2.668787e-02 6.780028e-02 -2.131821e-03 -4.870689e-05 6.783381e-02 > Transition dipole moment: 16 -> 29 6.745563e-03 -2.071996e-04 -4.323707e-06 6.748746e-03 1.714551e-02 -5.266491e-04 -1.098977e-05 1.715360e-02 > Transition dipole moment: 16 -> 30 2.586584e-04 5.072224e-05 6.177496e-06 2.636571e-04 6.574442e-04 1.289231e-04 1.570163e-05 6.701496e-04 > Transition dipole moment: 16 -> 31 -7.321517e-05 3.357847e-06 8.390678e-07 7.329693e-05 -1.860944e-04 8.534797e-06 2.132698e-06 1.863023e-04 > Transition dipole moment: 16 -> 32 -3.627498e-05 -5.199181e-06 -4.354547e-07 3.664826e-05 -9.220182e-05 -1.321500e-05 -1.106816e-06 9.315061e-05 > Transition dipole moment: 16 -> 33 -2.752121e-05 2.597959e-05 8.027011e-06 3.868836e-05 -6.995195e-05 6.603356e-05 2.040263e-05 9.833602e-05 > Transition dipole moment: 16 -> 34 -2.093493e-05 1.356255e-06 1.063762e-06 2.100576e-05 -5.321128e-05 3.447258e-06 2.703814e-06 5.339134e-05 > Transition dipole moment: 16 -> 35 -6.005885e-05 -2.075215e-05 -2.735896e-06 6.360190e-05 -1.526544e-04 -5.274671e-05 -6.953956e-06 1.616599e-04 > Transition dipole moment: 16 -> 36 -1.213195e-04 7.425534e-06 -1.970356e-07 1.215467e-04 -3.083635e-04 1.887383e-05 -5.008146e-07 3.089410e-04 > Transition dipole moment: 16 -> 37 -5.483637e-06 3.404914e-05 3.502485e-06 3.466528e-05 -1.393802e-05 8.654429e-05 8.902430e-06 8.811037e-05 > Transition dipole moment: 16 -> 38 3.963739e-06 -1.267275e-06 2.437684e-07 4.168529e-06 1.007482e-05 -3.221092e-06 6.195976e-07 1.059535e-05 > Transition dipole moment: 16 -> 39 1.724593e-04 1.864511e-05 2.426420e-06 1.734812e-04 4.383478e-04 4.739115e-05 6.167346e-06 4.409453e-04 > Transition dipole moment: 16 -> 40 1.913311e-03 -6.166979e-05 -1.072845e-06 1.914304e-03 4.863151e-03 -1.567490e-04 -2.726900e-06 4.865677e-03 > Transition dipole moment: 16 -> 41 2.598043e-04 8.982384e-06 1.773083e-06 2.599656e-04 6.603568e-04 2.283095e-05 4.506728e-06 6.607667e-04 > Transition dipole moment: 16 -> 42 5.583712e-05 4.762645e-05 5.273116e-06 7.357899e-05 1.419238e-04 1.210544e-04 1.340293e-05 1.870192e-04 > Transition dipole moment: 16 -> 43 -3.677648e-05 -1.386911e-06 -2.359692e-07 3.680338e-05 -9.347652e-05 -3.525176e-06 -5.997739e-07 9.354489e-05 > Transition dipole moment: 16 -> 44 7.869398e-03 -2.467046e-04 -5.569879e-06 7.873266e-03 2.000202e-02 -6.270606e-04 -1.415722e-05 2.001185e-02 > Transition dipole moment: 16 -> 45 -2.442822e-04 8.035836e-06 2.137793e-07 2.444144e-04 -6.209034e-04 2.042506e-05 5.433730e-07 6.212395e-04 > Transition dipole moment: 16 -> 46 6.002812e-05 2.109430e-05 2.415901e-06 6.367246e-05 1.525763e-04 5.361637e-05 6.140610e-06 1.618393e-04 > Transition dipole moment: 16 -> 47 9.238704e-05 -1.095796e-05 -9.419975e-07 9.303940e-05 2.348245e-04 -2.785236e-05 -2.394319e-06 2.364826e-04 > Transition dipole moment: 16 -> 48 7.761881e-04 -2.273631e-05 -1.711827e-07 7.765210e-04 1.972874e-03 -5.778994e-05 -4.351031e-07 1.973720e-03 > Transition dipole moment: 16 -> 49 -5.435853e-05 3.400221e-06 1.846346e-07 5.446508e-05 -1.381656e-04 8.642502e-06 4.692944e-07 1.384365e-04 > Transition dipole moment: 17 -> 18 8.231278e-02 1.733024e-02 5.810052e-03 8.431778e-02 2.092183e-01 4.404907e-02 1.476768e-02 2.143145e-01 > Transition dipole moment: 17 -> 19 3.280359e-05 3.084313e-04 2.257828e-05 3.109916e-04 8.337842e-05 7.839545e-04 5.738828e-05 7.904619e-04 > Transition dipole moment: 17 -> 20 -2.008592e-04 -5.508325e-04 -9.518205e-05 5.939870e-04 -5.105333e-04 -1.400077e-03 -2.419287e-04 1.509765e-03 > Transition dipole moment: 17 -> 21 9.920855e-04 2.504935e-04 3.040544e-05 1.023672e-03 2.521630e-03 6.366911e-04 7.728295e-05 2.601916e-03 > Transition dipole moment: 17 -> 22 2.462561e-04 -3.084935e-04 -1.587948e-06 3.947314e-04 6.259208e-04 -7.841125e-04 -4.036163e-06 1.003307e-03 > Transition dipole moment: 17 -> 23 -2.116266e-05 2.825016e-04 1.299736e-05 2.835912e-04 -5.379013e-05 7.180476e-04 3.303601e-05 7.208170e-04 > Transition dipole moment: 17 -> 24 1.169777e-04 -1.196818e-04 -2.246097e-06 1.673695e-04 2.973278e-04 -3.042008e-04 -5.709009e-06 4.254110e-04 > Transition dipole moment: 17 -> 25 2.371929e-04 -1.549800e-04 -8.124807e-06 2.834525e-04 6.028845e-04 -3.939199e-04 -2.065120e-05 7.204645e-04 > Transition dipole moment: 17 -> 26 3.768860e-03 2.057033e-04 1.288132e-04 3.776667e-03 9.579488e-03 5.228458e-04 3.274106e-04 9.599331e-03 > Transition dipole moment: 17 -> 27 7.580365e-03 8.080075e-04 3.537800e-04 7.631512e-03 1.926737e-02 2.053751e-03 8.992192e-04 1.939737e-02 > Transition dipole moment: 17 -> 28 -1.525149e-03 -2.605966e-04 -1.072375e-04 1.550964e-03 -3.876542e-03 -6.623707e-04 -2.725707e-04 3.942158e-03 > Transition dipole moment: 17 -> 29 3.121998e-03 5.316038e-04 2.284522e-04 3.175164e-03 7.935329e-03 1.351202e-03 5.806678e-04 8.070463e-03 > Transition dipole moment: 17 -> 30 4.868085e-02 7.016258e-03 3.022431e-03 4.927665e-02 1.237344e-01 1.783355e-02 7.682256e-03 1.252488e-01 > Transition dipole moment: 17 -> 31 -3.065010e-04 -1.064351e-04 -2.447998e-05 3.253775e-04 -7.790479e-04 -2.705311e-04 -6.222193e-05 8.270274e-04 > Transition dipole moment: 17 -> 32 -5.601808e-03 -6.818098e-04 -3.252206e-04 5.652511e-03 -1.423838e-02 -1.732988e-03 -8.266284e-04 1.436725e-02 > Transition dipole moment: 17 -> 33 -5.786826e-05 -4.707825e-05 -1.149258e-05 7.547964e-05 -1.470865e-04 -1.196610e-04 -2.921124e-05 1.918501e-04 > Transition dipole moment: 17 -> 34 -5.415577e-03 1.121373e-05 -1.395722e-04 5.417387e-03 -1.376503e-02 2.850246e-05 -3.547572e-04 1.376963e-02 > Transition dipole moment: 17 -> 35 -1.970816e-02 6.779043e-04 -1.079683e-03 1.974935e-02 -5.009315e-02 1.723061e-03 -2.744281e-03 5.019785e-02 > Transition dipole moment: 17 -> 36 -3.522352e-03 -1.002191e-03 -2.580307e-04 3.671230e-03 -8.952927e-03 -2.547315e-03 -6.558488e-04 9.331337e-03 > Transition dipole moment: 17 -> 37 9.729304e-03 8.392496e-03 1.039078e-03 1.289081e-02 2.472943e-02 2.133160e-02 2.641072e-03 3.276518e-02 > Transition dipole moment: 17 -> 38 -7.645898e-03 -5.650346e-03 -7.592020e-04 9.537429e-03 -1.943394e-02 -1.436175e-02 -1.929699e-03 2.424173e-02 > Transition dipole moment: 17 -> 39 2.020253e-02 2.341300e-03 1.260360e-03 2.037676e-02 5.134972e-02 5.950992e-03 3.203516e-03 5.179257e-02 > Transition dipole moment: 17 -> 40 -3.416111e-03 -5.047945e-04 -2.080246e-04 3.459466e-03 -8.682890e-03 -1.283060e-03 -5.287459e-04 8.793088e-03 > Transition dipole moment: 17 -> 41 1.402121e-02 1.738050e-03 8.493064e-04 1.415403e-02 3.563838e-02 4.417682e-03 2.158722e-03 3.597597e-02 > Transition dipole moment: 17 -> 42 4.108068e-02 5.484223e-03 2.560131e-03 4.152413e-02 1.044167e-01 1.393951e-02 6.507206e-03 1.055438e-01 > Transition dipole moment: 17 -> 43 -1.591481e-03 -3.037998e-04 -1.334421e-04 1.625704e-03 -4.045142e-03 -7.721823e-04 -3.391760e-04 4.132128e-03 > Transition dipole moment: 17 -> 44 9.658338e-05 7.778854e-06 4.815594e-06 9.701572e-05 2.454905e-04 1.977188e-05 1.224002e-05 2.465894e-04 > Transition dipole moment: 17 -> 45 4.665853e-04 4.075997e-05 1.877127e-05 4.687383e-04 1.185942e-03 1.036015e-04 4.771183e-05 1.191414e-03 > Transition dipole moment: 17 -> 46 1.892339e-02 2.551765e-03 1.192676e-03 1.913188e-02 4.809848e-02 6.485942e-03 3.031480e-03 4.862840e-02 > Transition dipole moment: 17 -> 47 -6.790946e-03 -8.694993e-04 -4.156026e-04 6.858987e-03 -1.726087e-02 -2.210047e-03 -1.056357e-03 1.743381e-02 > Transition dipole moment: 17 -> 48 6.537473e-04 3.539840e-05 3.996478e-05 6.559236e-04 1.661660e-03 8.997378e-05 1.015804e-04 1.667192e-03 > Transition dipole moment: 17 -> 49 1.401650e-03 3.261926e-04 1.017521e-04 1.442698e-03 3.562640e-03 8.290991e-04 2.586282e-04 3.666974e-03 > Transition dipole moment: 18 -> 19 5.280314e-05 3.350123e-04 2.515540e-05 3.400797e-04 1.342122e-04 8.515164e-04 6.393867e-05 8.643965e-04 > Transition dipole moment: 18 -> 20 -1.894714e-04 -5.412595e-04 -8.190877e-05 5.792843e-04 -4.815883e-04 -1.375745e-03 -2.081914e-04 1.472394e-03 > Transition dipole moment: 18 -> 21 1.122886e-03 2.225005e-04 1.813717e-05 1.144862e-03 2.854093e-03 5.655401e-04 4.610010e-05 2.909949e-03 > Transition dipole moment: 18 -> 22 1.953815e-04 -3.436475e-04 -4.386578e-06 3.953313e-04 4.966105e-04 -8.734651e-04 -1.114957e-05 1.004832e-03 > Transition dipole moment: 18 -> 23 -8.189127e-06 3.074550e-04 1.407318e-05 3.078859e-04 -2.081469e-05 7.814729e-04 3.577046e-05 7.825680e-04 > Transition dipole moment: 18 -> 24 1.065268e-04 -1.348596e-04 -3.970548e-06 1.719036e-04 2.707642e-04 -3.427789e-04 -1.009213e-05 4.369354e-04 > Transition dipole moment: 18 -> 25 1.769763e-04 -1.843483e-04 -1.512513e-05 2.559954e-04 4.498290e-04 -4.685666e-04 -3.844426e-05 6.506756e-04 > Transition dipole moment: 18 -> 26 4.818345e-03 2.499369e-05 8.626299e-05 4.819182e-03 1.224701e-02 6.352763e-05 2.192587e-04 1.224914e-02 > Transition dipole moment: 18 -> 27 5.675701e-03 1.548497e-04 8.255944e-05 5.678413e-03 1.442620e-02 3.935886e-04 2.098452e-04 1.443309e-02 > Transition dipole moment: 18 -> 28 -2.204259e-03 -1.755401e-04 -8.848563e-05 2.213008e-03 -5.602669e-03 -4.461785e-04 -2.249081e-04 5.624905e-03 > Transition dipole moment: 18 -> 29 4.756780e-03 3.504633e-04 1.904741e-04 4.773475e-03 1.209053e-02 8.907889e-04 4.841370e-04 1.213297e-02 > Transition dipole moment: 18 -> 30 6.720438e-02 4.322340e-03 2.392891e-03 6.738574e-02 1.708165e-01 1.098629e-02 6.082125e-03 1.712775e-01 > Transition dipole moment: 18 -> 31 -4.158533e-04 -9.787598e-05 -2.199600e-05 4.277821e-04 -1.056994e-03 -2.487760e-04 -5.590827e-05 1.087314e-03 > Transition dipole moment: 18 -> 32 -7.215425e-03 -4.427570e-04 -2.799516e-04 7.234415e-03 -1.833978e-02 -1.125376e-03 -7.115662e-04 1.838805e-02 > Transition dipole moment: 18 -> 33 -6.270445e-05 -5.032090e-05 -1.235792e-05 8.134346e-05 -1.593788e-04 -1.279030e-04 -3.141070e-05 2.067545e-04 > Transition dipole moment: 18 -> 34 -4.898686e-03 -6.793488e-05 -2.049271e-04 4.903441e-03 -1.245122e-02 -1.726733e-04 -5.208729e-04 1.246331e-02 > Transition dipole moment: 18 -> 35 -1.803050e-02 5.970418e-04 -1.330857e-03 1.808941e-02 -4.582898e-02 1.517529e-03 -3.382701e-03 4.597870e-02 > Transition dipole moment: 18 -> 36 -3.304956e-03 -1.095591e-03 -3.035840e-04 3.495028e-03 -8.400362e-03 -2.784716e-03 -7.716338e-04 8.883476e-03 > Transition dipole moment: 18 -> 37 9.243918e-03 9.105231e-03 1.181330e-03 1.302885e-02 2.349570e-02 2.314319e-02 3.002643e-03 3.311603e-02 > Transition dipole moment: 18 -> 38 -7.285846e-03 -6.135685e-03 -8.672021e-04 9.564634e-03 -1.851878e-02 -1.559536e-02 -2.204208e-03 2.431088e-02 > Transition dipole moment: 18 -> 39 2.043754e-02 2.555183e-03 1.501485e-03 2.065131e-02 5.194707e-02 6.494628e-03 3.816395e-03 5.249041e-02 > Transition dipole moment: 18 -> 40 -3.428936e-03 -5.203955e-04 -2.344167e-04 3.476113e-03 -8.715487e-03 -1.322714e-03 -5.958278e-04 8.835401e-03 > Transition dipole moment: 18 -> 41 1.427132e-02 1.753482e-03 9.514974e-04 1.441009e-02 3.627409e-02 4.456908e-03 2.418466e-03 3.662680e-02 > Transition dipole moment: 18 -> 42 4.214000e-02 5.468041e-03 2.831845e-03 4.258754e-02 1.071092e-01 1.389838e-02 7.197834e-03 1.082467e-01 > Transition dipole moment: 18 -> 43 -3.381686e-03 -3.171246e-04 -1.753555e-04 3.401047e-03 -8.595391e-03 -8.060504e-04 -4.457094e-04 8.644601e-03 > Transition dipole moment: 18 -> 44 1.081748e-04 6.364982e-06 4.974110e-06 1.084760e-04 2.749529e-04 1.617817e-05 1.264293e-05 2.757185e-04 > Transition dipole moment: 18 -> 45 3.965587e-04 3.618705e-05 1.872271e-05 3.986462e-04 1.007952e-03 9.197833e-05 4.758839e-05 1.013258e-03 > Transition dipole moment: 18 -> 46 1.738142e-02 2.948399e-03 1.467049e-03 1.769065e-02 4.417918e-02 7.494085e-03 3.728868e-03 4.496517e-02 > Transition dipole moment: 18 -> 47 -6.802936e-03 -8.427058e-04 -4.481086e-04 6.869563e-03 -1.729134e-02 -2.141945e-03 -1.138979e-03 1.746069e-02 > Transition dipole moment: 18 -> 48 6.720908e-04 2.779885e-05 4.306461e-05 6.740426e-04 1.708285e-03 7.065764e-05 1.094593e-04 1.713246e-03 > Transition dipole moment: 18 -> 49 1.423215e-03 3.298875e-04 1.091216e-04 1.465017e-03 3.617452e-03 8.384905e-04 2.773596e-04 3.723702e-03 > Transition dipole moment: 19 -> 20 -7.592110e-06 -1.314861e-06 1.323622e-06 7.817990e-06 -1.929722e-05 -3.342045e-06 3.364313e-06 1.987135e-05 > Transition dipole moment: 19 -> 21 7.840753e-05 -2.726070e-05 -9.338960e-06 8.353504e-05 1.992921e-04 -6.928981e-05 -2.373727e-05 2.123249e-04 > Transition dipole moment: 19 -> 22 1.398313e-06 1.340205e-06 3.472016e-08 1.937172e-06 3.554158e-06 3.406462e-06 8.824986e-08 4.923800e-06 > Transition dipole moment: 19 -> 23 6.425914e-06 -3.036680e-07 -2.179994e-07 6.436778e-06 1.633305e-05 -7.718472e-07 -5.540994e-07 1.636066e-05 > Transition dipole moment: 19 -> 24 2.564590e-07 2.725855e-07 4.829980e-08 3.773685e-07 6.518539e-07 6.928435e-07 1.227659e-07 9.591752e-07 > Transition dipole moment: 19 -> 25 -4.565106e-06 2.983643e-06 7.596532e-07 5.506305e-06 -1.160334e-05 7.583665e-06 1.930846e-06 1.399563e-05 > Transition dipole moment: 19 -> 26 -4.365831e-05 3.084109e-05 7.591587e-06 5.398938e-05 -1.109684e-04 7.839026e-05 1.929589e-05 1.372273e-04 > Transition dipole moment: 19 -> 27 -1.643736e-05 2.316860e-05 2.096600e-06 2.848450e-05 -4.177962e-05 5.888871e-05 5.329026e-06 7.240038e-05 > Transition dipole moment: 19 -> 28 3.069902e-06 -6.881204e-06 -5.643714e-07 7.556043e-06 7.802914e-06 -1.749028e-05 -1.434489e-06 1.920555e-05 > Transition dipole moment: 19 -> 29 -1.948571e-06 1.584914e-05 1.705800e-06 1.605933e-05 -4.952775e-06 4.028450e-05 4.335712e-06 4.081874e-05 > Transition dipole moment: 19 -> 30 -3.974655e-05 2.070438e-04 2.136310e-05 2.119040e-04 -1.010257e-04 5.262530e-04 5.429959e-05 5.386064e-04 > Transition dipole moment: 19 -> 31 -1.814698e-04 1.298418e-05 2.092190e-06 1.819458e-04 -4.612504e-04 3.300250e-05 5.317817e-06 4.624601e-04 > Transition dipole moment: 19 -> 32 3.977459e-06 -2.158177e-05 -3.392812e-06 2.220595e-05 1.010969e-05 -5.485540e-05 -8.623670e-06 5.644190e-05 > Transition dipole moment: 19 -> 33 -3.367339e-04 8.908347e-05 2.562234e-05 3.492594e-04 -8.558924e-04 2.264276e-04 6.512550e-05 8.877289e-04 > Transition dipole moment: 19 -> 34 5.455381e-06 -1.747252e-05 -4.061907e-06 1.874964e-05 1.386620e-05 -4.441072e-05 -1.032434e-05 4.765685e-05 > Transition dipole moment: 19 -> 35 5.902110e-06 -8.464996e-05 -6.450219e-06 8.510027e-05 1.500167e-05 -2.151588e-04 -1.639482e-05 2.163033e-04 > Transition dipole moment: 19 -> 36 -8.523110e-06 -1.113864e-05 -1.412825e-06 1.409641e-05 -2.166359e-05 -2.831161e-05 -3.591043e-06 3.582951e-05 > Transition dipole moment: 19 -> 37 4.487104e-05 6.418363e-05 7.089270e-06 7.863337e-05 1.140508e-04 1.631386e-04 1.801913e-05 1.998661e-04 > Transition dipole moment: 19 -> 38 2.776886e-05 8.649371e-06 1.867106e-06 2.914459e-05 7.058141e-05 2.198451e-05 4.745710e-06 7.407817e-05 > Transition dipole moment: 19 -> 39 -5.164927e-06 8.738234e-05 8.630149e-06 8.795925e-05 -1.312794e-05 2.221038e-04 2.193565e-05 2.235702e-04 > Transition dipole moment: 19 -> 40 -2.647970e-06 -7.181878e-06 1.175356e-06 7.744197e-06 -6.730471e-06 -1.825452e-05 2.987459e-06 1.968379e-05 > Transition dipole moment: 19 -> 41 4.207046e-07 5.839164e-05 5.623305e-06 5.866330e-05 1.069325e-06 1.484168e-04 1.429302e-05 1.491073e-04 > Transition dipole moment: 19 -> 42 8.999161e-07 1.636033e-04 1.390345e-05 1.641955e-04 2.287359e-06 4.158382e-04 3.533904e-05 4.173433e-04 > Transition dipole moment: 19 -> 43 -3.252362e-06 -8.619774e-06 -7.913296e-07 9.246867e-06 -8.266681e-06 -2.190928e-05 -2.011360e-06 2.350320e-05 > Transition dipole moment: 19 -> 44 3.244551e-07 5.163255e-07 1.089201e-07 6.194568e-07 8.246829e-07 1.312369e-06 2.768473e-07 1.574502e-06 > Transition dipole moment: 19 -> 45 -1.054013e-07 1.154983e-06 8.918859e-08 1.163206e-06 -2.679035e-07 2.935673e-06 2.266948e-07 2.956576e-06 > Transition dipole moment: 19 -> 46 3.816944e-06 7.616422e-05 6.429551e-06 7.653037e-05 9.701705e-06 1.935902e-04 1.634229e-05 1.945208e-04 > Transition dipole moment: 19 -> 47 -1.850112e-06 -2.559155e-05 -1.841672e-06 2.572434e-05 -4.702517e-06 -6.504723e-05 -4.681065e-06 6.538477e-05 > Transition dipole moment: 19 -> 48 -1.179838e-06 5.153284e-06 1.165810e-06 5.413637e-06 -2.998849e-06 1.309834e-05 2.963194e-06 1.376010e-05 > Transition dipole moment: 19 -> 49 4.406732e-07 4.326764e-06 9.908553e-08 4.350276e-06 1.120080e-06 1.099754e-05 2.518503e-07 1.105730e-05 > Transition dipole moment: 20 -> 21 1.673987e-05 -6.751326e-05 -2.298525e-06 6.959559e-05 4.254851e-05 -1.716016e-04 -5.842268e-06 1.768944e-04 > Transition dipole moment: 20 -> 22 -4.640544e-06 1.494599e-06 4.555760e-07 4.896532e-06 -1.179509e-05 3.798893e-06 1.157959e-06 1.244574e-05 > Transition dipole moment: 20 -> 23 6.450225e-07 -1.246460e-06 -7.668978e-08 1.405560e-06 1.639484e-06 -3.168187e-06 -1.949260e-07 3.572578e-06 > Transition dipole moment: 20 -> 24 6.896864e-07 4.624318e-07 -1.727440e-09 8.303694e-07 1.753008e-06 1.175385e-06 -4.390715e-09 2.110589e-06 > Transition dipole moment: 20 -> 25 -5.356289e-07 1.697213e-06 2.698770e-07 1.800073e-06 -1.361433e-06 4.313885e-06 6.859591e-07 4.575330e-06 > Transition dipole moment: 20 -> 26 -4.355664e-06 -1.337957e-05 -2.830920e-06 1.435266e-05 -1.107100e-05 -3.400749e-05 -7.195483e-06 3.648084e-05 > Transition dipole moment: 20 -> 27 -1.943036e-04 -1.811971e-05 -1.716738e-06 1.951542e-04 -4.938705e-04 -4.605571e-05 -4.363513e-06 4.960325e-04 > Transition dipole moment: 20 -> 28 1.908309e-05 5.215775e-06 3.192190e-07 1.978562e-05 4.850439e-05 1.325718e-05 8.113739e-07 5.029003e-05 > Transition dipole moment: 20 -> 29 -3.866759e-05 -1.345931e-05 -6.358939e-07 4.094802e-05 -9.828324e-05 -3.421016e-05 -1.616282e-06 1.040795e-04 > Transition dipole moment: 20 -> 30 -5.043703e-04 -1.503446e-04 -2.749476e-06 5.263083e-04 -1.281982e-03 -3.821379e-04 -6.988474e-06 1.337743e-03 > Transition dipole moment: 20 -> 31 9.573942e-06 2.980990e-06 -1.104908e-06 1.008799e-05 2.433454e-05 7.576921e-06 -2.808397e-06 2.564111e-05 > Transition dipole moment: 20 -> 32 -1.288669e-04 2.978750e-05 6.219083e-06 1.324109e-04 -3.275469e-04 7.571229e-05 1.580734e-05 3.365549e-04 > Transition dipole moment: 20 -> 33 1.207459e-05 -3.752197e-07 -2.957504e-06 1.243718e-05 3.069055e-05 -9.537137e-07 -7.517226e-06 3.161215e-05 > Transition dipole moment: 20 -> 34 -3.076361e-04 9.684074e-05 3.143846e-05 3.240471e-04 -7.819332e-04 2.461447e-04 7.990860e-05 8.236456e-04 > Transition dipole moment: 20 -> 35 1.011708e-04 7.317609e-05 7.456892e-06 1.250835e-04 2.571505e-04 1.859951e-04 1.895353e-05 3.179305e-04 > Transition dipole moment: 20 -> 36 3.159656e-05 2.106420e-06 1.137782e-06 3.168713e-05 8.031046e-05 5.353988e-06 2.891953e-06 8.054067e-05 > Transition dipole moment: 20 -> 37 -5.301213e-05 -7.309808e-05 -7.045016e-06 9.057178e-05 -1.347434e-04 -1.857968e-04 -1.790665e-05 2.302105e-04 > Transition dipole moment: 20 -> 38 5.878686e-05 7.129725e-05 7.409651e-06 9.270435e-05 1.494213e-04 1.812196e-04 1.883346e-05 2.356310e-04 > Transition dipole moment: 20 -> 39 -8.584144e-05 -7.483556e-05 -4.987236e-06 1.139912e-04 -2.181872e-04 -1.902131e-04 -1.267629e-05 2.897367e-04 > Transition dipole moment: 20 -> 40 7.545368e-06 1.147903e-05 3.644207e-06 1.421200e-05 1.917842e-05 2.917680e-05 9.262652e-06 3.612331e-05 > Transition dipole moment: 20 -> 41 -2.752388e-05 -8.491720e-05 -1.443871e-05 9.042661e-05 -6.995875e-05 -2.158380e-04 -3.669954e-05 2.298416e-04 > Transition dipole moment: 20 -> 42 -1.160380e-04 -2.195661e-04 -3.260106e-05 2.504734e-04 -2.949393e-04 -5.580816e-04 -8.286365e-05 6.366401e-04 > Transition dipole moment: 20 -> 43 -3.285509e-05 1.205208e-05 1.552317e-06 3.503027e-05 -8.350933e-05 3.063334e-05 3.945597e-06 8.903807e-05 > Transition dipole moment: 20 -> 44 7.464592e-08 -3.627650e-07 -1.666127e-08 3.707399e-07 1.897310e-07 -9.220570e-07 -4.234872e-08 9.423271e-07 > Transition dipole moment: 20 -> 45 -2.411874e-07 -1.151893e-06 -9.953228e-08 1.181073e-06 -6.130373e-07 -2.927819e-06 -2.529859e-07 3.001990e-06 > Transition dipole moment: 20 -> 46 -1.715263e-05 -1.064143e-04 -1.645302e-05 1.090363e-04 -4.359766e-05 -2.704783e-04 -4.181941e-05 2.771428e-04 > Transition dipole moment: 20 -> 47 1.409634e-05 4.334594e-05 7.941550e-06 4.626711e-05 3.582932e-05 1.101744e-04 2.018541e-05 1.175993e-04 > Transition dipole moment: 20 -> 48 -1.937882e-06 -5.318979e-06 -4.059570e-07 5.675537e-06 -4.925604e-06 -1.351950e-05 -1.031840e-06 1.442578e-05 > Transition dipole moment: 20 -> 49 -7.173259e-06 -5.598180e-06 -3.063890e-07 9.104347e-06 -1.823261e-05 -1.422916e-05 -7.787632e-07 2.314095e-05 > Transition dipole moment: 21 -> 22 3.955583e-05 3.804915e-04 -5.289520e-06 3.825786e-04 1.005409e-04 9.671131e-04 -1.344462e-05 9.724181e-04 > Transition dipole moment: 21 -> 23 8.970996e-04 -2.855590e-03 -1.309119e-04 2.996050e-03 2.280200e-03 -7.258186e-03 -3.327450e-04 7.615202e-03 > Transition dipole moment: 21 -> 24 1.253597e-03 -3.722308e-03 -1.849293e-04 3.932084e-03 3.186328e-03 -9.461166e-03 -4.700436e-04 9.994363e-03 > Transition dipole moment: 21 -> 25 -6.940035e-04 4.171284e-03 1.505435e-04 4.231302e-03 -1.763981e-03 1.060235e-02 3.826435e-04 1.075490e-02 > Transition dipole moment: 21 -> 26 2.943822e-03 1.264045e-02 3.446090e-04 1.298329e-02 7.482451e-03 3.212884e-02 8.759089e-04 3.300025e-02 > Transition dipole moment: 21 -> 27 2.009505e-04 1.428608e-03 -4.954018e-05 1.443522e-03 5.107653e-04 3.631161e-03 -1.259186e-04 3.669069e-03 > Transition dipole moment: 21 -> 28 7.086150e-04 -4.795336e-03 -1.563863e-04 4.849932e-03 1.801120e-03 -1.218853e-02 -3.974945e-04 1.232730e-02 > Transition dipole moment: 21 -> 29 1.860025e-03 -4.375397e-03 -3.481878e-04 4.767077e-03 4.727712e-03 -1.112115e-02 -8.850054e-04 1.211670e-02 > Transition dipole moment: 21 -> 30 7.489639e-03 1.239830e-02 -1.385094e-03 1.455098e-02 1.903677e-02 3.151333e-02 -3.520557e-03 3.698490e-02 > Transition dipole moment: 21 -> 31 -6.212155e-04 2.439502e-03 1.285309e-04 2.520634e-03 -1.578973e-03 6.200596e-03 3.266929e-04 6.406814e-03 > Transition dipole moment: 21 -> 32 -9.732366e-04 -3.323976e-04 1.745984e-04 1.043150e-03 -2.473721e-03 -8.448707e-04 4.437850e-04 2.651424e-03 > Transition dipole moment: 21 -> 33 5.793959e-06 -1.006898e-03 -1.812286e-05 1.007077e-03 1.472678e-05 -2.559279e-03 -4.606371e-05 2.559736e-03 > Transition dipole moment: 21 -> 34 -6.311289e-04 -6.346377e-04 1.037652e-04 9.010305e-04 -1.604170e-03 -1.613089e-03 2.637449e-04 2.290192e-03 > Transition dipole moment: 21 -> 35 -1.854286e-03 -1.203801e-03 3.113322e-04 2.232587e-03 -4.713127e-03 -3.059758e-03 7.913278e-04 5.674670e-03 > Transition dipole moment: 21 -> 36 -1.548025e-03 3.587102e-03 2.343624e-04 3.913900e-03 -3.934688e-03 9.117507e-03 5.956899e-04 9.948143e-03 > Transition dipole moment: 21 -> 37 4.855053e-04 2.300412e-03 -7.148599e-05 2.352174e-03 1.234032e-03 5.847066e-03 -1.816993e-04 5.978631e-03 > Transition dipole moment: 21 -> 38 -5.259032e-04 -1.222397e-03 9.460792e-05 1.334084e-03 -1.336713e-03 -3.107025e-03 2.404694e-04 3.390904e-03 > Transition dipole moment: 21 -> 39 3.562360e-03 3.826941e-03 -6.328126e-04 5.266530e-03 9.054619e-03 9.727115e-03 -1.608449e-03 1.338619e-02 > Transition dipole moment: 21 -> 40 1.667782e-02 -5.475586e-02 -2.495780e-03 5.729383e-02 4.239081e-02 -1.391756e-01 -6.343642e-03 1.456264e-01 > Transition dipole moment: 21 -> 41 1.541287e-03 -2.878125e-03 -3.687399e-04 3.285595e-03 3.917561e-03 -7.315465e-03 -9.372436e-04 8.351152e-03 > Transition dipole moment: 21 -> 42 3.857306e-03 1.450833e-03 -5.924369e-04 4.163497e-03 9.804297e-03 3.687650e-03 -1.505825e-03 1.058256e-02 > Transition dipole moment: 21 -> 43 -2.239850e-04 -2.301438e-04 3.882689e-05 3.234856e-04 -5.693131e-04 -5.849672e-04 9.868814e-05 8.222186e-04 > Transition dipole moment: 21 -> 44 1.703489e-05 -4.447741e-04 -2.243592e-05 4.456653e-04 4.329838e-05 -1.130503e-03 -5.702643e-05 1.132768e-03 > Transition dipole moment: 21 -> 45 5.217769e-06 3.893317e-04 1.164186e-05 3.895406e-04 1.326225e-05 9.895826e-04 2.959066e-05 9.901137e-04 > Transition dipole moment: 21 -> 46 1.378322e-03 1.721138e-03 -2.298493e-04 2.216962e-03 3.503347e-03 4.374698e-03 -5.842188e-04 5.634956e-03 > Transition dipole moment: 21 -> 47 3.520950e-04 -1.289478e-03 -5.653138e-05 1.337879e-03 8.949364e-04 -3.277526e-03 -1.436885e-04 3.400549e-03 > Transition dipole moment: 21 -> 48 4.389201e-03 -1.415028e-02 -6.622761e-04 1.483018e-02 1.115624e-02 -3.596644e-02 -1.683338e-03 3.769456e-02 > Transition dipole moment: 21 -> 49 1.973625e-04 2.130114e-04 2.739720e-06 2.904020e-04 5.016454e-04 5.414211e-04 6.963676e-06 7.381283e-04 > Transition dipole moment: 22 -> 23 -1.301010e-06 7.863572e-06 5.870428e-07 7.992059e-06 -3.306838e-06 1.998721e-05 1.492114e-06 2.031379e-05 > Transition dipole moment: 22 -> 24 1.433385e-05 8.740409e-06 -5.423675e-07 1.679726e-05 3.643301e-05 2.221591e-05 -1.378561e-06 4.269439e-05 > Transition dipole moment: 22 -> 25 9.579330e-05 5.805221e-05 7.470980e-07 1.120133e-04 2.434823e-04 1.475540e-04 1.898934e-06 2.847094e-04 > Transition dipole moment: 22 -> 26 1.130012e-03 1.195710e-03 7.631534e-05 1.646959e-03 2.872205e-03 3.039193e-03 1.939743e-04 4.186154e-03 > Transition dipole moment: 22 -> 27 1.131811e-04 -1.040371e-04 -1.890486e-05 1.548905e-04 2.876778e-04 -2.644359e-04 -4.805137e-05 3.936925e-04 > Transition dipole moment: 22 -> 28 -5.738604e-05 4.103376e-05 9.487717e-06 7.118247e-05 -1.458608e-04 1.042974e-04 2.411538e-05 1.809278e-04 > Transition dipole moment: 22 -> 29 1.339595e-04 -6.634578e-05 -1.966196e-05 1.507763e-04 3.404911e-04 -1.686342e-04 -4.997573e-05 3.832352e-04 > Transition dipole moment: 22 -> 30 1.634451e-03 -1.234650e-03 -2.894790e-04 2.068716e-03 4.154360e-03 -3.138168e-03 -7.357823e-04 5.258154e-03 > Transition dipole moment: 22 -> 31 -7.524236e-06 7.748393e-06 1.917797e-06 1.096949e-05 -1.912470e-05 1.969446e-05 4.874556e-06 2.788166e-05 > Transition dipole moment: 22 -> 32 -1.658566e-04 1.108165e-04 2.697408e-05 2.012866e-04 -4.215655e-04 2.816675e-04 6.856128e-05 5.116197e-04 > Transition dipole moment: 22 -> 33 -9.005789e-06 2.312954e-06 6.555856e-07 9.321147e-06 -2.289044e-05 5.878943e-06 1.666333e-06 2.369200e-05 > Transition dipole moment: 22 -> 34 -1.098733e-04 8.513543e-05 1.852313e-05 1.402259e-04 -2.792702e-04 2.163927e-04 4.708112e-05 3.564187e-04 > Transition dipole moment: 22 -> 35 -3.576187e-04 2.879311e-04 5.487618e-05 4.623925e-04 -9.089763e-04 7.318480e-04 1.394814e-04 1.175285e-03 > Transition dipole moment: 22 -> 36 -5.146100e-05 2.747177e-05 9.118446e-06 5.904303e-05 -1.308008e-04 6.982629e-05 2.317678e-05 1.500724e-04 > Transition dipole moment: 22 -> 37 1.588596e-04 -9.520890e-05 -2.528268e-05 1.869233e-04 4.037809e-04 -2.419969e-04 -6.426218e-05 4.751118e-04 > Transition dipole moment: 22 -> 38 -1.326987e-04 7.636824e-05 2.041089e-05 1.544592e-04 -3.372864e-04 1.941087e-04 5.187931e-05 3.925962e-04 > Transition dipole moment: 22 -> 39 6.767509e-04 -4.904626e-04 -1.176333e-04 8.440278e-04 1.720130e-03 -1.246632e-03 -2.989942e-04 2.145305e-03 > Transition dipole moment: 22 -> 40 -5.055573e-05 1.142210e-04 9.874906e-06 1.252990e-04 -1.284999e-04 2.903210e-04 2.509951e-05 3.184784e-04 > Transition dipole moment: 22 -> 41 7.478412e-05 -3.787949e-04 -5.176820e-05 3.895615e-04 1.900823e-04 -9.628008e-04 -1.315817e-04 9.901669e-04 > Transition dipole moment: 22 -> 42 6.520985e-04 -4.538800e-04 -9.347107e-05 7.999852e-04 1.657469e-03 -1.153648e-03 -2.375798e-04 2.033360e-03 > Transition dipole moment: 22 -> 43 -3.805043e-05 3.355619e-05 7.244256e-06 5.124775e-05 -9.671457e-05 8.529133e-05 1.841307e-05 1.302588e-04 > Transition dipole moment: 22 -> 44 2.410300e-06 -8.695698e-07 -2.508457e-07 2.574611e-06 6.126374e-06 -2.210227e-06 -6.375864e-07 6.544010e-06 > Transition dipole moment: 22 -> 45 4.638259e-06 -6.465283e-06 -1.074617e-06 8.029204e-06 1.178928e-05 -1.643311e-05 -2.731406e-06 2.040821e-05 > Transition dipole moment: 22 -> 46 2.845400e-04 -2.394137e-04 -4.601879e-05 3.746995e-04 7.232288e-04 -6.085291e-04 -1.169681e-04 9.523912e-04 > Transition dipole moment: 22 -> 47 -1.412372e-05 4.357844e-05 1.949073e-06 4.585149e-05 -3.589892e-05 1.107654e-04 4.954049e-06 1.165429e-04 > Transition dipole moment: 22 -> 48 1.920120e-06 1.023930e-05 -4.111597e-07 1.042589e-05 4.880460e-06 2.602572e-05 -1.045064e-06 2.649998e-05 > Transition dipole moment: 22 -> 49 4.658916e-05 4.448225e-05 3.366084e-06 6.450234e-05 1.184179e-04 1.130626e-04 8.555734e-06 1.639486e-04 > Transition dipole moment: 23 -> 24 6.679595e-06 -2.656397e-05 -9.892430e-07 2.740876e-05 1.697784e-05 -6.751889e-05 -2.514405e-06 6.966613e-05 > Transition dipole moment: 23 -> 25 -7.739991e-07 6.248330e-05 4.931383e-06 6.268238e-05 -1.967310e-06 1.588167e-04 1.253433e-05 1.593227e-04 > Transition dipole moment: 23 -> 26 1.745958e-04 5.331776e-04 5.205336e-05 5.634462e-04 4.437782e-04 1.355203e-03 1.323065e-04 1.432138e-03 > Transition dipole moment: 23 -> 27 -1.420468e-05 2.751284e-05 1.363061e-06 3.099334e-05 -3.610469e-05 6.993067e-05 3.464557e-06 7.877722e-05 > Transition dipole moment: 23 -> 28 1.466212e-05 -4.846567e-05 -2.621500e-06 5.070277e-05 3.726740e-05 -1.231875e-04 -6.663191e-06 1.288736e-04 > Transition dipole moment: 23 -> 29 -4.253193e-06 -1.458872e-05 2.712425e-07 1.519848e-05 -1.081054e-05 -3.708083e-05 6.894297e-07 3.863070e-05 > Transition dipole moment: 23 -> 30 -1.736085e-04 3.048612e-04 2.173138e-05 3.515004e-04 -4.412688e-04 7.748802e-04 5.523567e-05 8.934251e-04 > Transition dipole moment: 23 -> 31 -2.223484e-07 1.973467e-05 1.034674e-06 1.976302e-05 -5.651533e-07 5.016053e-05 2.629880e-06 5.023260e-05 > Transition dipole moment: 23 -> 32 1.367523e-05 -2.885702e-05 -2.244612e-06 3.201215e-05 3.475898e-05 -7.334724e-05 -5.705237e-06 8.136678e-05 > Transition dipole moment: 23 -> 33 -1.169265e-05 -5.868317e-06 6.578744e-07 1.309916e-05 -2.971975e-05 -1.491578e-05 1.672150e-06 3.329474e-05 > Transition dipole moment: 23 -> 34 1.087614e-05 -2.405532e-05 -1.563640e-06 2.644606e-05 2.764440e-05 -6.114255e-05 -3.974376e-06 6.721919e-05 > Transition dipole moment: 23 -> 35 4.268005e-05 -9.804069e-05 -5.805411e-06 1.070853e-04 1.084819e-04 -2.491946e-04 -1.475589e-05 2.721838e-04 > Transition dipole moment: 23 -> 36 -1.036154e-05 2.048334e-05 5.123101e-07 2.296064e-05 -2.633640e-05 5.206347e-05 1.302163e-06 5.836015e-05 > Transition dipole moment: 23 -> 37 6.873368e-06 6.203559e-05 5.328800e-06 6.264227e-05 1.747036e-05 1.576788e-04 1.354446e-05 1.592208e-04 > Transition dipole moment: 23 -> 38 2.216832e-05 -1.889694e-05 -5.816800e-07 2.913532e-05 5.634626e-05 -4.803123e-05 -1.478483e-06 7.405461e-05 > Transition dipole moment: 23 -> 39 -6.326005e-05 1.270094e-04 9.423505e-06 1.422041e-04 -1.607910e-04 3.228257e-04 2.395217e-05 3.614469e-04 > Transition dipole moment: 23 -> 40 1.418528e-04 -4.584193e-04 -2.108285e-05 4.803280e-04 3.605540e-04 -1.165186e-03 -5.358726e-05 1.220872e-03 > Transition dipole moment: 23 -> 41 -4.223500e-05 -3.108470e-05 -4.466906e-06 5.263085e-05 -1.073507e-04 -7.900944e-05 -1.135374e-05 1.337743e-04 > Transition dipole moment: 23 -> 42 -4.380586e-05 1.897146e-04 1.235877e-05 1.950982e-04 -1.113434e-04 4.822065e-04 3.141288e-05 4.958903e-04 > Transition dipole moment: 23 -> 43 3.375984e-06 -1.079990e-05 -7.098512e-07 1.133751e-05 8.580898e-06 -2.745062e-05 -1.804262e-06 2.881707e-05 > Transition dipole moment: 23 -> 44 3.258251e-08 -3.386808e-06 -1.513669e-07 3.390345e-06 8.281648e-08 -8.608409e-06 -3.847365e-07 8.617400e-06 > Transition dipole moment: 23 -> 45 3.628457e-07 3.880807e-06 1.728898e-07 3.901565e-06 9.222618e-07 9.864029e-06 4.394420e-07 9.916791e-06 > Transition dipole moment: 23 -> 46 -2.724099e-05 8.937974e-05 5.309836e-06 9.358955e-05 -6.923971e-05 2.271807e-04 1.349626e-05 2.378810e-04 > Transition dipole moment: 23 -> 47 6.363963e-06 -3.104820e-05 -1.163826e-06 3.171506e-05 1.617558e-05 -7.891666e-05 -2.958151e-06 8.061166e-05 > Transition dipole moment: 23 -> 48 3.427723e-05 -1.137936e-04 -5.236630e-06 1.189594e-04 8.712404e-05 -2.892346e-04 -1.331019e-05 3.023647e-04 > Transition dipole moment: 23 -> 49 7.281544e-06 2.319164e-05 2.125909e-06 2.440067e-05 1.850784e-05 5.894728e-05 5.403523e-06 6.202032e-05 > Transition dipole moment: 24 -> 25 9.091185e-05 1.802292e-04 1.257425e-05 2.022515e-04 2.310749e-04 4.580971e-04 3.196056e-05 5.140720e-04 > Transition dipole moment: 24 -> 26 1.409412e-03 2.388174e-03 2.097984e-04 2.780977e-03 3.582370e-03 6.070133e-03 5.332543e-04 7.068539e-03 > Transition dipole moment: 24 -> 27 3.457038e-05 -7.220659e-05 -1.411394e-05 8.129026e-05 8.786917e-05 -1.835309e-04 -3.587406e-05 2.066193e-04 > Transition dipole moment: 24 -> 28 1.637198e-05 -3.424401e-05 3.115139e-06 3.808409e-05 4.161343e-05 -8.703960e-05 7.917895e-06 9.680012e-05 > Transition dipole moment: 24 -> 29 9.602630e-05 -7.684754e-05 -1.343889e-05 1.237223e-04 2.440746e-04 -1.953270e-04 -3.415825e-05 3.144707e-04 > Transition dipole moment: 24 -> 30 7.587670e-04 -7.210831e-04 -1.887455e-04 1.063632e-03 1.928594e-03 -1.832811e-03 -4.797434e-04 2.703483e-03 > Transition dipole moment: 24 -> 31 -8.531764e-06 3.732627e-05 3.001069e-06 3.840635e-05 -2.168559e-05 9.487394e-05 7.627957e-06 9.761923e-05 > Transition dipole moment: 24 -> 32 -8.654738e-05 6.109174e-05 1.686124e-05 1.072705e-04 -2.199816e-04 1.552797e-04 4.285700e-05 2.726544e-04 > Transition dipole moment: 24 -> 33 -3.043673e-07 -1.345379e-05 -5.275111e-07 1.346757e-05 -7.736247e-07 -3.419614e-05 -1.340800e-06 3.423115e-05 > Transition dipole moment: 24 -> 34 -6.010707e-05 5.003721e-05 1.286407e-05 7.925949e-05 -1.527770e-04 1.271819e-04 3.269720e-05 2.014576e-04 > Transition dipole moment: 24 -> 35 -1.658431e-04 1.515130e-04 3.485476e-05 2.273213e-04 -4.215312e-04 3.851077e-04 8.859198e-05 5.777933e-04 > Transition dipole moment: 24 -> 36 -7.540926e-05 1.044618e-04 9.929440e-06 1.292185e-04 -1.916713e-04 2.655155e-04 2.523813e-05 3.284407e-04 > Transition dipole moment: 24 -> 37 7.469332e-05 -3.013033e-05 -1.481441e-05 8.189259e-05 1.898515e-04 -7.658368e-05 -3.765447e-05 2.081502e-04 > Transition dipole moment: 24 -> 38 -6.811455e-05 2.441327e-05 1.166846e-05 7.329224e-05 -1.731299e-04 6.205236e-05 2.965828e-05 1.862903e-04 > Transition dipole moment: 24 -> 39 3.360375e-04 -2.715305e-04 -7.454315e-05 4.384138e-04 8.541222e-04 -6.901618e-04 -1.894698e-04 1.114337e-03 > Transition dipole moment: 24 -> 40 1.746658e-04 -5.401289e-04 -2.105972e-05 5.680589e-04 4.439562e-04 -1.372871e-03 -5.352847e-05 1.443862e-03 > Transition dipole moment: 24 -> 41 -8.620433e-05 -4.967079e-04 -5.919347e-05 5.075961e-04 -2.191096e-04 -1.262506e-03 -1.504548e-04 1.290181e-03 > Transition dipole moment: 24 -> 42 3.549088e-04 -2.012259e-04 -5.525469e-05 4.117101e-04 9.020883e-04 -5.114654e-04 -1.404434e-04 1.046463e-03 > Transition dipole moment: 24 -> 43 -1.920406e-05 1.823925e-05 4.622307e-06 2.688553e-05 -4.881186e-05 4.635956e-05 1.174874e-05 6.833622e-05 > Transition dipole moment: 24 -> 44 1.241814e-05 -6.153087e-06 -4.294250e-07 1.386561e-05 3.156377e-05 -1.563959e-05 -1.091490e-06 3.524287e-05 > Transition dipole moment: 24 -> 45 1.223579e-06 -1.399013e-06 -6.855541e-07 1.981001e-06 3.110027e-06 -3.555937e-06 -1.742505e-06 5.035204e-06 > Transition dipole moment: 24 -> 46 1.354511e-04 -1.278428e-04 -2.972205e-05 1.886112e-04 3.442825e-04 -3.249441e-04 -7.554593e-05 4.794020e-04 > Transition dipole moment: 24 -> 47 6.466655e-06 1.943467e-05 2.025853e-06 2.058223e-05 1.643660e-05 4.939802e-05 5.149206e-06 5.231482e-05 > Transition dipole moment: 24 -> 48 5.067898e-05 -1.560543e-04 -7.888514e-06 1.642666e-04 1.288131e-04 -3.966505e-04 -2.005061e-05 4.175242e-04 > Transition dipole moment: 24 -> 49 5.730441e-05 9.124429e-05 8.469493e-06 1.080789e-04 1.456533e-04 2.319199e-04 2.152731e-05 2.747092e-04 > Transition dipole moment: 25 -> 26 1.125826e-02 2.001036e-02 1.933340e-03 2.304128e-02 2.861564e-02 5.086127e-02 4.914062e-03 5.856511e-02 > Transition dipole moment: 25 -> 27 3.919362e-05 -6.291141e-04 -8.846245e-05 6.365110e-04 9.962027e-05 -1.599049e-03 -2.248492e-04 1.617850e-03 > Transition dipole moment: 25 -> 28 -1.287346e-04 1.403913e-04 2.638484e-05 1.922979e-04 -3.272109e-04 3.568392e-04 6.706360e-05 4.887727e-04 > Transition dipole moment: 25 -> 29 2.633832e-04 -5.428043e-05 -4.223674e-05 2.722150e-04 6.694533e-04 -1.379671e-04 -1.073551e-04 6.919016e-04 > Transition dipole moment: 25 -> 30 2.447381e-03 -5.546202e-03 -1.000420e-03 6.144173e-03 6.220624e-03 -1.409704e-02 -2.542813e-03 1.561693e-02 > Transition dipole moment: 25 -> 31 1.475030e-04 5.789451e-05 1.123348e-05 1.588556e-04 3.749154e-04 1.471532e-04 2.855267e-05 4.037708e-04 > Transition dipole moment: 25 -> 32 -3.039384e-04 3.585514e-04 7.932612e-05 4.766868e-04 -7.725345e-04 9.113470e-04 2.016269e-04 1.211617e-03 > Transition dipole moment: 25 -> 33 -1.001297e-05 -1.082507e-05 -2.211317e-06 1.491079e-05 -2.545044e-05 -2.751459e-05 -5.620609e-06 3.789946e-05 > Transition dipole moment: 25 -> 34 -1.897182e-04 3.463582e-04 6.530297e-05 4.002768e-04 -4.822157e-04 8.803549e-04 1.659836e-04 1.017402e-03 > Transition dipole moment: 25 -> 35 -5.212152e-04 9.246538e-04 1.753776e-04 1.075829e-03 -1.324797e-03 2.350236e-03 4.457655e-04 2.734484e-03 > Transition dipole moment: 25 -> 36 -7.261456e-05 8.308425e-05 2.777601e-05 1.137865e-04 -1.845678e-04 2.111791e-04 7.059958e-05 2.892166e-04 > Transition dipole moment: 25 -> 37 3.064302e-04 -3.695848e-04 -7.806603e-05 4.864018e-04 7.788680e-04 -9.393911e-04 -1.984241e-04 1.236310e-03 > Transition dipole moment: 25 -> 38 -2.942902e-04 1.967686e-04 5.366743e-05 3.580570e-04 -7.480113e-04 5.001359e-04 1.364090e-04 9.100902e-04 > Transition dipole moment: 25 -> 39 1.165910e-03 -1.901612e-03 -3.751474e-04 2.261904e-03 2.963447e-03 -4.833417e-03 -9.535298e-04 5.749188e-03 > Transition dipole moment: 25 -> 40 -1.553226e-04 9.234482e-04 6.645059e-05 9.387744e-04 -3.947908e-04 2.347172e-03 1.689006e-04 2.386127e-03 > Transition dipole moment: 25 -> 41 -1.332271e-03 -3.729244e-03 -4.263972e-04 3.982966e-03 -3.386295e-03 -9.478794e-03 -1.083794e-03 1.012369e-02 > Transition dipole moment: 25 -> 42 1.327697e-03 -8.923864e-04 -2.404868e-04 1.617704e-03 3.374669e-03 -2.268220e-03 -6.112565e-04 4.111794e-03 > Transition dipole moment: 25 -> 43 -6.169724e-05 1.197803e-04 2.326476e-05 1.367301e-04 -1.568188e-04 3.044512e-04 5.913312e-05 3.475333e-04 > Transition dipole moment: 25 -> 44 1.935800e-06 -1.860436e-06 -8.806377e-07 2.825609e-06 4.920314e-06 -4.728759e-06 -2.238358e-06 7.181984e-06 > Transition dipole moment: 25 -> 45 1.416336e-05 -4.514373e-05 -5.685370e-06 4.765376e-05 3.599967e-05 -1.147439e-04 -1.445077e-05 1.211238e-04 > Transition dipole moment: 25 -> 46 4.083567e-04 -8.257074e-04 -1.524977e-04 9.337042e-04 1.037940e-03 -2.098739e-03 -3.876105e-04 2.373240e-03 > Transition dipole moment: 25 -> 47 8.094544e-05 2.205711e-04 2.152426e-05 2.359387e-04 2.057428e-04 5.606359e-04 5.470922e-05 5.996965e-04 > Transition dipole moment: 25 -> 48 -4.768413e-05 1.322580e-04 2.528311e-06 1.406142e-04 -1.212010e-04 3.361664e-04 6.426328e-06 3.574056e-04 > Transition dipole moment: 25 -> 49 4.410288e-04 8.077579e-04 7.870632e-05 9.236742e-04 1.120984e-03 2.053116e-03 2.000515e-04 2.347746e-03 > Transition dipole moment: 26 -> 27 -1.534136e-03 -8.757311e-03 -1.106671e-03 8.959285e-03 -3.899387e-03 -2.225887e-02 -2.812879e-03 2.277224e-02 > Transition dipole moment: 26 -> 28 -1.063045e-03 8.997707e-04 2.141150e-04 1.409077e-03 -2.701992e-03 2.286990e-03 5.442261e-04 3.581517e-03 > Transition dipole moment: 26 -> 29 2.832138e-03 -2.775129e-04 -3.241587e-04 2.864105e-03 7.198579e-03 -7.053677e-04 -8.239293e-04 7.279831e-03 > Transition dipole moment: 26 -> 30 9.887403e-03 -6.977564e-02 -1.088670e-02 7.130863e-02 2.513128e-02 -1.773520e-01 -2.767125e-02 1.812485e-01 > Transition dipole moment: 26 -> 31 1.833610e-03 1.227057e-03 1.650134e-04 2.212470e-03 4.660572e-03 3.118868e-03 4.194222e-04 5.623538e-03 > Transition dipole moment: 26 -> 32 -2.145291e-03 3.997422e-03 7.729835e-04 4.602082e-03 -5.452788e-03 1.016043e-02 1.964729e-03 1.169733e-02 > Transition dipole moment: 26 -> 33 -5.397265e-04 -4.259853e-04 -7.221277e-05 6.913630e-04 -1.371848e-03 -1.082747e-03 -1.835466e-04 1.757270e-03 > Transition dipole moment: 26 -> 34 -1.120495e-03 4.273463e-03 7.009635e-04 4.473180e-03 -2.848014e-03 1.086206e-02 1.781672e-03 1.136969e-02 > Transition dipole moment: 26 -> 35 -3.313907e-03 1.103552e-02 1.814954e-03 1.166442e-02 -8.423113e-03 2.804950e-02 4.613154e-03 2.964801e-02 > Transition dipole moment: 26 -> 36 -7.168193e-04 1.604348e-03 3.028358e-04 1.783108e-03 -1.821973e-03 4.077847e-03 7.697319e-04 4.532208e-03 > Transition dipole moment: 26 -> 37 2.378539e-03 -3.747969e-03 -7.389543e-04 4.500086e-03 6.045645e-03 -9.526390e-03 -1.878235e-03 1.143808e-02 > Transition dipole moment: 26 -> 38 -2.794639e-03 1.348790e-03 4.290111e-04 3.132618e-03 -7.103266e-03 3.428283e-03 1.090438e-03 7.962321e-03 > Transition dipole moment: 26 -> 39 7.029002e-03 -2.275032e-02 -3.884572e-03 2.412621e-02 1.786594e-02 -5.782557e-02 -9.873600e-03 6.132272e-02 > Transition dipole moment: 26 -> 40 6.614772e-04 5.674602e-03 5.610315e-04 5.740506e-03 1.681308e-03 1.442340e-02 1.426000e-03 1.459091e-02 > Transition dipole moment: 26 -> 41 -2.378091e-02 -5.815491e-02 -6.318632e-03 6.314626e-02 -6.044505e-02 -1.478151e-01 -1.606036e-02 1.605018e-01 > Transition dipole moment: 26 -> 42 1.250242e-02 -7.406387e-03 -2.023507e-03 1.467173e-02 3.177800e-02 -1.882516e-02 -5.143242e-03 3.729184e-02 > Transition dipole moment: 26 -> 43 -4.397887e-04 1.422741e-03 2.397972e-04 1.508346e-03 -1.117832e-03 3.616247e-03 6.095038e-04 3.833835e-03 > Transition dipole moment: 26 -> 44 3.449459e-06 -8.408301e-05 -1.266591e-05 8.510157e-05 8.767653e-06 -2.137177e-04 -3.219354e-05 2.163067e-04 > Transition dipole moment: 26 -> 45 -5.983467e-05 -6.002225e-04 -7.193931e-05 6.074722e-04 -1.520846e-04 -1.525614e-03 -1.828515e-04 1.544041e-03 > Transition dipole moment: 26 -> 46 2.595695e-03 -9.873199e-03 -1.591619e-03 1.033203e-02 6.597599e-03 -2.509517e-02 -4.045492e-03 2.626142e-02 > Transition dipole moment: 26 -> 47 1.149131e-03 3.097059e-03 3.095992e-04 3.317851e-03 2.920801e-03 7.871942e-03 7.869228e-04 8.433137e-03 > Transition dipole moment: 26 -> 48 -1.478124e-04 -5.799301e-05 -4.235066e-05 1.643328e-04 -3.757017e-04 -1.474036e-04 -1.076447e-04 4.176924e-04 > Transition dipole moment: 26 -> 49 6.874362e-03 1.315261e-02 1.312497e-03 1.489868e-02 1.747289e-02 3.343060e-02 3.336037e-03 3.786867e-02 > Transition dipole moment: 27 -> 28 -4.742294e-04 1.450026e-04 3.779205e-05 4.973405e-04 -1.205371e-03 3.685598e-04 9.605783e-05 1.264114e-03 > Transition dipole moment: 27 -> 29 9.805866e-04 -2.722237e-04 -8.383919e-05 1.021119e-03 2.492403e-03 -6.919237e-04 -2.130980e-04 2.595427e-03 > Transition dipole moment: 27 -> 30 1.356895e-02 -2.467238e-03 -9.703093e-04 1.382552e-02 3.448883e-02 -6.271096e-03 -2.466281e-03 3.514099e-02 > Transition dipole moment: 27 -> 31 -2.561218e-04 -2.454880e-05 5.210535e-07 2.572961e-04 -6.509968e-04 -6.239685e-05 1.324386e-06 6.539816e-04 > Transition dipole moment: 27 -> 32 -1.302092e-03 3.020037e-04 9.792109e-05 1.340239e-03 -3.309590e-03 7.676169e-04 2.488906e-04 3.406547e-03 > Transition dipole moment: 27 -> 33 -5.272636e-05 8.064012e-06 -1.366737e-06 5.335696e-05 -1.340171e-04 2.049668e-05 -3.473900e-06 1.356199e-04 > Transition dipole moment: 27 -> 34 -5.332919e-04 2.243697e-04 5.788085e-05 5.814570e-04 -1.355493e-03 5.702911e-04 1.471185e-04 1.477917e-03 > Transition dipole moment: 27 -> 35 -9.368978e-04 1.195327e-03 1.537222e-04 1.526504e-03 -2.381357e-03 3.038218e-03 3.907230e-04 3.879987e-03 > Transition dipole moment: 27 -> 36 -8.315640e-04 -1.610210e-04 1.216806e-05 8.470977e-04 -2.113625e-03 -4.092746e-04 3.092813e-05 2.153108e-03 > Transition dipole moment: 27 -> 37 1.668676e-03 4.883147e-04 -2.487243e-05 1.738836e-03 4.241353e-03 1.241172e-03 -6.321944e-05 4.419681e-03 > Transition dipole moment: 27 -> 38 -1.238271e-03 -2.372326e-04 3.252668e-05 1.261210e-03 -3.147371e-03 -6.029852e-04 8.267460e-05 3.205677e-03 > Transition dipole moment: 27 -> 39 4.075230e-03 -8.849492e-04 -3.648792e-04 4.186140e-03 1.035820e-02 -2.249317e-03 -9.274306e-04 1.064011e-02 > Transition dipole moment: 27 -> 40 -4.901393e-04 2.376979e-04 1.153852e-05 5.448578e-04 -1.245810e-03 6.041679e-04 2.932799e-05 1.384891e-03 > Transition dipole moment: 27 -> 41 2.315216e-03 1.102150e-03 7.579410e-05 2.565288e-03 5.884693e-03 2.801386e-03 1.926494e-04 6.520314e-03 > Transition dipole moment: 27 -> 42 5.437049e-03 -8.482508e-04 -2.343836e-04 5.507809e-03 1.381960e-02 -2.156039e-03 -5.957438e-04 1.399946e-02 > Transition dipole moment: 27 -> 43 3.634270e-04 2.790494e-05 1.713212e-05 3.648991e-04 9.237394e-04 7.092729e-05 4.354550e-05 9.274812e-04 > Transition dipole moment: 27 -> 44 8.309410e-06 1.462783e-06 -5.037291e-07 8.452205e-06 2.112042e-05 3.718024e-06 -1.280352e-06 2.148337e-05 > Transition dipole moment: 27 -> 45 4.077045e-05 1.418278e-06 -1.386081e-06 4.081865e-05 1.036282e-04 3.604904e-06 -3.523068e-06 1.037507e-04 > Transition dipole moment: 27 -> 46 1.894002e-03 -2.397940e-04 -8.075192e-05 1.910828e-03 4.814074e-03 -6.094957e-04 -2.052510e-04 4.856842e-03 > Transition dipole moment: 27 -> 47 -6.199037e-04 -9.860924e-05 -3.328283e-05 6.285795e-04 -1.575638e-03 -2.506397e-04 -8.459652e-05 1.597690e-03 > Transition dipole moment: 27 -> 48 6.529138e-05 7.182479e-05 2.233581e-06 9.709147e-05 1.659542e-04 1.825604e-04 5.677199e-06 2.467819e-04 > Transition dipole moment: 27 -> 49 3.628427e-05 -3.280652e-04 -3.646016e-05 3.320733e-04 9.222544e-05 -8.338588e-04 -9.267251e-05 8.440464e-04 > Transition dipole moment: 28 -> 29 -4.314345e-04 1.054275e-04 4.951675e-05 4.468809e-04 -1.096597e-03 2.679700e-04 1.258590e-04 1.135858e-03 > Transition dipole moment: 28 -> 30 -5.573832e-03 2.375234e-03 6.850210e-04 6.097425e-03 -1.416727e-02 6.037243e-03 1.741150e-03 1.549811e-02 > Transition dipole moment: 28 -> 31 1.003052e-03 1.598583e-05 6.305997e-06 1.003199e-03 2.549504e-03 4.063193e-05 1.602825e-05 2.549878e-03 > Transition dipole moment: 28 -> 32 5.641269e-04 -2.222665e-04 -6.550162e-05 6.098623e-04 1.433868e-03 -5.649453e-04 -1.664886e-04 1.550116e-03 > Transition dipole moment: 28 -> 33 -3.007732e-05 -2.761679e-05 -5.164271e-06 4.115826e-05 -7.644894e-05 -7.019489e-05 -1.312627e-05 1.046139e-04 > Transition dipole moment: 28 -> 34 2.859529e-04 -1.995083e-04 -4.591642e-05 3.516830e-04 7.268199e-04 -5.070995e-04 -1.167079e-04 8.938892e-04 > Transition dipole moment: 28 -> 35 2.407836e-04 -8.852473e-04 -1.344666e-04 9.272113e-04 6.120110e-04 -2.250075e-03 -3.417801e-04 2.356737e-03 > Transition dipole moment: 28 -> 36 4.741667e-04 1.303038e-04 -1.137481e-05 4.918766e-04 1.205212e-03 3.311994e-04 -2.891188e-05 1.250226e-03 > Transition dipole moment: 28 -> 37 -7.251993e-04 -2.315051e-04 2.749572e-05 7.617511e-04 -1.843273e-03 -5.884274e-04 6.988716e-05 1.936178e-03 > Transition dipole moment: 28 -> 38 9.477839e-04 -1.020095e-04 -4.969082e-05 9.545519e-04 2.409027e-03 -2.592824e-04 -1.263015e-04 2.426230e-03 > Transition dipole moment: 28 -> 39 -2.515835e-03 8.794151e-04 2.776042e-04 2.679526e-03 -6.394617e-03 2.235251e-03 7.055996e-04 6.810678e-03 > Transition dipole moment: 28 -> 40 4.655731e-04 -8.175697e-04 -4.537344e-05 9.419327e-04 1.183369e-03 -2.078055e-03 -1.153278e-04 2.394155e-03 > Transition dipole moment: 28 -> 41 -8.179309e-04 1.120828e-04 5.077979e-05 8.271349e-04 -2.078973e-03 2.848860e-04 1.290694e-04 2.102368e-03 > Transition dipole moment: 28 -> 42 -2.640266e-03 6.565644e-04 2.005715e-04 2.728060e-03 -6.710889e-03 1.668821e-03 5.098021e-04 6.934039e-03 > Transition dipole moment: 28 -> 43 1.512728e-04 -5.360090e-05 -1.583684e-05 1.612678e-04 3.844971e-04 -1.362399e-04 -4.025325e-05 4.099020e-04 > Transition dipole moment: 28 -> 44 1.966642e-04 -1.085347e-05 1.231881e-07 1.969635e-04 4.998706e-04 -2.758679e-05 3.131131e-07 5.006313e-04 > Transition dipole moment: 28 -> 45 3.036843e-05 1.053349e-05 1.933431e-06 3.220146e-05 7.718885e-05 2.677347e-05 4.914292e-06 8.184796e-05 > Transition dipole moment: 28 -> 46 -1.121525e-03 3.376022e-04 9.261285e-05 1.174892e-03 -2.850633e-03 8.580993e-04 2.353984e-04 2.986278e-03 > Transition dipole moment: 28 -> 47 1.704685e-04 -6.178999e-06 6.742095e-06 1.707136e-04 4.332878e-04 -1.570545e-05 1.713670e-05 4.339109e-04 > Transition dipole moment: 28 -> 48 4.800066e-05 -1.961247e-04 -7.319613e-06 2.020459e-04 1.220055e-04 -4.984994e-04 -1.860460e-05 5.135496e-04 > Transition dipole moment: 28 -> 49 -7.613478e-05 2.368632e-05 5.621638e-06 7.993215e-05 -1.935153e-04 6.020463e-05 1.428878e-05 2.031673e-04 > Transition dipole moment: 29 -> 30 1.197302e-02 -4.671397e-03 -1.513825e-03 1.294090e-02 3.043239e-02 -1.187351e-02 -3.847760e-03 3.289249e-02 > Transition dipole moment: 29 -> 31 6.664263e-06 5.277782e-05 1.050778e-05 5.422475e-05 1.693887e-05 1.341479e-04 2.670811e-05 1.378256e-04 > Transition dipole moment: 29 -> 32 -1.184356e-03 4.634912e-04 1.458413e-04 1.280154e-03 -3.010334e-03 1.178077e-03 3.706916e-04 3.253827e-03 > Transition dipole moment: 29 -> 33 -3.259679e-05 -1.362005e-05 -8.802235e-07 3.533881e-05 -8.285280e-05 -3.461871e-05 -2.237305e-06 8.982231e-05 > Transition dipole moment: 29 -> 34 -6.162146e-04 4.065165e-04 1.014526e-04 7.451636e-04 -1.566262e-03 1.033262e-03 2.578668e-04 1.894017e-03 > Transition dipole moment: 29 -> 35 -5.235253e-04 1.878404e-03 2.997233e-04 1.972895e-03 -1.330669e-03 4.774429e-03 7.618209e-04 5.014601e-03 > Transition dipole moment: 29 -> 36 -1.093288e-03 -1.273853e-04 3.371036e-05 1.101200e-03 -2.778860e-03 -3.237811e-04 8.568321e-05 2.798971e-03 > Transition dipole moment: 29 -> 37 1.576054e-03 5.779886e-04 -6.171845e-05 1.679830e-03 4.005932e-03 1.469101e-03 -1.568727e-04 4.269702e-03 > Transition dipole moment: 29 -> 38 -2.030798e-03 1.491958e-04 1.070599e-04 2.039083e-03 -5.161774e-03 3.792180e-04 2.721191e-04 5.182834e-03 > Transition dipole moment: 29 -> 39 5.444210e-03 -1.742757e-03 -6.145628e-04 5.749288e-03 1.383780e-02 -4.429648e-03 -1.562063e-03 1.461323e-02 > Transition dipole moment: 29 -> 40 -1.276786e-04 -5.433472e-04 -7.089699e-06 5.581920e-04 -3.245267e-04 -1.381051e-03 -1.802022e-05 1.418783e-03 > Transition dipole moment: 29 -> 41 1.707440e-03 -5.441971e-04 -1.407902e-04 1.797589e-03 4.339881e-03 -1.383211e-03 -3.578531e-04 4.569015e-03 > Transition dipole moment: 29 -> 42 5.758169e-03 -1.334602e-03 -4.459795e-04 5.927611e-03 1.463581e-02 -3.392221e-03 -1.133567e-03 1.506649e-02 > Transition dipole moment: 29 -> 43 -3.320854e-04 1.072040e-04 3.521981e-05 3.507333e-04 -8.440771e-04 2.724854e-04 8.951986e-05 8.914753e-04 > Transition dipole moment: 29 -> 44 5.513029e-05 -1.066516e-05 -1.544772e-06 5.617366e-05 1.401272e-04 -2.710814e-05 -3.926420e-06 1.427792e-04 > Transition dipole moment: 29 -> 45 -1.776175e-04 -5.386226e-06 -3.475535e-06 1.777331e-04 -4.514586e-04 -1.369042e-05 -8.833930e-06 4.517525e-04 > Transition dipole moment: 29 -> 46 2.421622e-03 -6.688480e-04 -2.064807e-04 2.520763e-03 6.155151e-03 -1.700042e-03 -5.248218e-04 6.407142e-03 > Transition dipole moment: 29 -> 47 -3.372847e-04 -2.835332e-05 -1.558414e-05 3.388329e-04 -8.572923e-04 -7.206697e-05 -3.961095e-05 8.612275e-04 > Transition dipole moment: 29 -> 48 1.418478e-04 -1.780315e-04 -1.231274e-05 2.279641e-04 3.605413e-04 -4.525109e-04 -3.129586e-05 5.794270e-04 > Transition dipole moment: 29 -> 49 1.948415e-04 2.437151e-06 -7.202237e-06 1.949898e-04 4.952379e-04 6.194621e-06 -1.830626e-05 4.956149e-04 > Transition dipole moment: 30 -> 31 -6.935049e-03 3.543074e-05 2.995398e-05 6.935205e-03 -1.762714e-02 9.005598e-05 7.613543e-05 1.762754e-02 > Transition dipole moment: 30 -> 32 -1.606789e-02 5.811950e-03 1.869375e-03 1.718867e-02 -4.084051e-02 1.477251e-02 4.751478e-03 4.368926e-02 > Transition dipole moment: 30 -> 33 -1.800263e-04 1.769411e-04 3.053668e-05 2.542639e-04 -4.575813e-04 4.497396e-04 7.761650e-05 6.462744e-04 > Transition dipole moment: 30 -> 34 -7.870932e-03 5.017348e-03 1.261007e-03 9.418890e-03 -2.000592e-02 1.275283e-02 3.205162e-03 2.394044e-02 > Transition dipole moment: 30 -> 35 -4.361324e-03 2.476468e-02 3.820625e-03 2.543438e-02 -1.108538e-02 6.294555e-02 9.711063e-03 6.464776e-02 > Transition dipole moment: 30 -> 36 -1.491491e-02 -3.025226e-03 3.601476e-04 1.522289e-02 -3.790994e-02 -7.689358e-03 9.154042e-04 3.869273e-02 > Transition dipole moment: 30 -> 37 2.110896e-02 8.553336e-03 -6.982837e-04 2.278674e-02 5.365364e-02 2.174042e-02 -1.774860e-03 5.791813e-02 > Transition dipole moment: 30 -> 38 -2.807712e-02 2.333496e-03 1.432164e-03 2.821030e-02 -7.136494e-02 5.931157e-03 3.640198e-03 7.170345e-02 > Transition dipole moment: 30 -> 39 7.382320e-02 -2.078546e-02 -7.755377e-03 7.708467e-02 1.876399e-01 -5.283137e-02 -1.971221e-02 1.959297e-01 > Transition dipole moment: 30 -> 40 -6.268475e-03 3.242255e-03 3.426069e-04 7.065648e-03 -1.593288e-02 8.240991e-03 8.708202e-04 1.795909e-02 > Transition dipole moment: 30 -> 41 2.827849e-02 4.255157e-03 -6.914644e-04 2.860520e-02 7.187677e-02 1.081553e-02 -1.757527e-03 7.270719e-02 > Transition dipole moment: 30 -> 42 7.575390e-02 -1.750502e-02 -5.787982e-03 7.796525e-02 1.925472e-01 -4.449334e-02 -1.471159e-02 1.981679e-01 > Transition dipole moment: 30 -> 43 -4.473431e-03 1.273956e-03 4.411055e-04 4.672164e-03 -1.137033e-02 3.238074e-03 1.121179e-03 1.187546e-02 > Transition dipole moment: 30 -> 44 1.679745e-04 -1.597124e-05 -1.427674e-05 1.693350e-04 4.269487e-04 -4.059486e-05 -3.628787e-05 4.304067e-04 > Transition dipole moment: 30 -> 45 6.400019e-04 -1.089326e-04 -4.647989e-05 6.508679e-04 1.626723e-03 -2.768791e-04 -1.181401e-04 1.654342e-03 > Transition dipole moment: 30 -> 46 3.237223e-02 -7.814266e-03 -2.558536e-03 3.340015e-02 8.228202e-02 -1.986189e-02 -6.503150e-03 8.489474e-02 > Transition dipole moment: 30 -> 47 -4.761180e-03 -7.217105e-04 -2.572167e-04 4.822433e-03 -1.210171e-02 -1.834405e-03 -6.537797e-04 1.225740e-02 > Transition dipole moment: 30 -> 48 7.243936e-04 6.112333e-04 -2.013226e-05 9.480282e-04 1.841225e-03 1.553600e-03 -5.117111e-05 2.409648e-03 > Transition dipole moment: 30 -> 49 1.050268e-03 -2.550301e-03 -3.572288e-04 2.781134e-03 2.669514e-03 -6.482219e-03 -9.079851e-04 7.068939e-03 > Transition dipole moment: 31 -> 32 -1.490255e-02 1.161809e-04 -1.310014e-04 1.490358e-02 -3.787852e-02 2.953025e-04 -3.329724e-04 3.788114e-02 > Transition dipole moment: 31 -> 33 5.003151e-04 -1.953087e-04 -6.304107e-05 5.407725e-04 1.271674e-03 -4.964254e-04 -1.602344e-04 1.374507e-03 > Transition dipole moment: 31 -> 34 -2.095878e-05 -1.195832e-05 -5.699966e-06 2.479439e-05 -5.327192e-05 -3.039503e-05 -1.448787e-05 6.302105e-05 > Transition dipole moment: 31 -> 35 -1.939664e-04 -9.950453e-05 -1.818675e-05 2.187575e-04 -4.930134e-04 -2.529153e-04 -4.622612e-05 5.560263e-04 > Transition dipole moment: 31 -> 36 4.188353e-04 8.515745e-06 1.042265e-06 4.189232e-04 1.064573e-03 2.164487e-05 2.649173e-06 1.064797e-03 > Transition dipole moment: 31 -> 37 5.282405e-05 -1.717587e-04 -6.226702e-06 1.798060e-04 1.342654e-04 -4.365672e-04 -1.582670e-05 4.570215e-04 > Transition dipole moment: 31 -> 38 -2.578130e-05 -4.672349e-05 -1.520466e-05 5.548821e-05 -6.552955e-05 -1.187593e-04 -3.864640e-05 1.410370e-04 > Transition dipole moment: 31 -> 39 -7.700176e-05 6.353019e-06 3.851062e-05 8.632902e-05 -1.957190e-04 1.614777e-05 9.788425e-05 2.194265e-04 > Transition dipole moment: 31 -> 40 -3.458775e-03 4.231331e-04 -1.080978e-05 3.484578e-03 -8.791330e-03 1.075497e-03 -2.747573e-05 8.856915e-03 > Transition dipole moment: 31 -> 41 -1.358407e-03 -1.718238e-04 -2.108926e-05 1.369393e-03 -3.452726e-03 -4.367327e-04 -5.360356e-05 3.480650e-03 > Transition dipole moment: 31 -> 42 2.979833e-04 2.942847e-05 3.357516e-05 3.013094e-04 7.573981e-04 7.479973e-05 8.533957e-05 7.658523e-04 > Transition dipole moment: 31 -> 43 1.203557e-05 3.094461e-07 -2.001771e-06 1.220483e-05 3.059137e-05 7.865336e-07 -5.087995e-06 3.102158e-05 > Transition dipole moment: 31 -> 44 -8.174745e-05 3.837276e-06 -4.734350e-07 8.183883e-05 -2.077813e-04 9.753386e-06 -1.203352e-06 2.080136e-04 > Transition dipole moment: 31 -> 45 1.786728e-05 -4.272709e-06 8.508529e-08 1.837125e-05 4.541409e-05 -1.086014e-05 2.162653e-07 4.669507e-05 > Transition dipole moment: 31 -> 46 -8.973644e-05 -1.203281e-05 1.062105e-05 9.116043e-05 -2.280873e-04 -3.058437e-05 2.699602e-05 2.317067e-04 > Transition dipole moment: 31 -> 47 -3.594712e-05 2.798208e-05 2.664660e-06 4.563214e-05 -9.136847e-05 7.112338e-05 6.772891e-06 1.159854e-04 > Transition dipole moment: 31 -> 48 -8.105069e-04 1.046077e-04 -1.912843e-06 8.172318e-04 -2.060103e-03 2.658863e-04 -4.861963e-06 2.077196e-03 > Transition dipole moment: 31 -> 49 2.829112e-04 4.752009e-05 7.521371e-06 2.869729e-04 7.190886e-04 1.207841e-04 1.911742e-05 7.294125e-04 > Transition dipole moment: 32 -> 33 -2.028367e-05 -1.327233e-05 -2.575545e-06 2.437654e-05 -5.155595e-05 -3.373492e-05 -6.546382e-06 6.195899e-05 > Transition dipole moment: 32 -> 34 1.503162e-03 -6.421388e-04 -1.330513e-04 1.639982e-03 3.820657e-03 -1.632154e-03 -3.381828e-04 4.168419e-03 > Transition dipole moment: 32 -> 35 -4.241652e-03 -3.274499e-03 -4.268585e-04 5.375515e-03 -1.078121e-02 -8.322947e-03 -1.084966e-03 1.366320e-02 > Transition dipole moment: 32 -> 36 1.525445e-03 5.704624e-04 -2.434027e-05 1.628804e-03 3.877295e-03 1.449971e-03 -6.186682e-05 4.140007e-03 > Transition dipole moment: 32 -> 37 -9.243109e-04 -1.511084e-03 3.060459e-05 1.771627e-03 -2.349364e-03 -3.840794e-03 7.778911e-05 4.503029e-03 > Transition dipole moment: 32 -> 38 2.579079e-03 -1.920516e-04 -1.561279e-04 2.590928e-03 6.555367e-03 -4.881465e-04 -3.968377e-04 6.585485e-03 > Transition dipole moment: 32 -> 39 -2.687628e-03 1.905263e-03 7.945515e-04 3.388906e-03 -6.831269e-03 4.842697e-03 2.019549e-03 8.613741e-03 > Transition dipole moment: 32 -> 40 -1.491070e-03 -1.572078e-04 -4.382271e-05 1.499975e-03 -3.789922e-03 -3.995826e-04 -1.113862e-04 3.812556e-03 > Transition dipole moment: 32 -> 41 3.489977e-03 -8.843931e-05 1.529294e-04 3.494445e-03 8.870637e-03 -2.247904e-04 3.887078e-04 8.881995e-03 > Transition dipole moment: 32 -> 42 2.327783e-05 1.439729e-03 6.071234e-04 1.562678e-03 5.916636e-05 3.659428e-03 1.543154e-03 3.971931e-03 > Transition dipole moment: 32 -> 43 3.103429e-04 -1.253748e-04 -4.431558e-05 3.376321e-04 7.888132e-04 -3.186710e-04 -1.126390e-04 8.581754e-04 > Transition dipole moment: 32 -> 44 -3.503299e-05 3.613651e-06 1.362241e-06 3.524520e-05 -8.904499e-05 9.184986e-06 3.462472e-06 8.958439e-05 > Transition dipole moment: 32 -> 45 -7.702612e-05 1.377069e-05 4.816626e-06 7.839550e-05 -1.957809e-04 3.500162e-05 1.224264e-05 1.992615e-04 > Transition dipole moment: 32 -> 46 -1.947323e-03 7.823617e-04 2.599113e-04 2.114642e-03 -4.949602e-03 1.988565e-03 6.606287e-04 5.374884e-03 > Transition dipole moment: 32 -> 47 -4.398699e-04 6.705588e-05 1.823677e-05 4.453252e-04 -1.118038e-03 1.704391e-04 4.635326e-05 1.131904e-03 > Transition dipole moment: 32 -> 48 -2.607042e-04 -1.619627e-05 2.480070e-06 2.612186e-04 -6.626442e-04 -4.116683e-05 6.303709e-06 6.639517e-04 > Transition dipole moment: 32 -> 49 -7.706956e-04 1.431475e-04 1.952341e-05 7.841199e-04 -1.958913e-03 3.638447e-04 4.962356e-05 1.993035e-03 > Transition dipole moment: 33 -> 34 1.274765e-04 -5.772458e-05 1.589594e-06 1.399461e-04 3.240130e-04 -1.467213e-04 4.040346e-06 3.557076e-04 > Transition dipole moment: 33 -> 35 4.852020e-04 1.216242e-04 3.159341e-05 5.012101e-04 1.233261e-03 3.091380e-04 8.030246e-05 1.273949e-03 > Transition dipole moment: 33 -> 36 -6.498699e-04 -7.016537e-05 -3.810614e-05 6.547565e-04 -1.651805e-03 -1.783426e-04 -9.685617e-05 1.664225e-03 > Transition dipole moment: 33 -> 37 -6.259285e-04 -3.814186e-04 -8.992703e-05 7.384806e-04 -1.590952e-03 -9.694697e-04 -2.285717e-04 1.877031e-03 > Transition dipole moment: 33 -> 38 6.589683e-04 -1.579829e-04 -4.857249e-07 6.776416e-04 1.674931e-03 -4.015526e-04 -1.234590e-06 1.722393e-03 > Transition dipole moment: 33 -> 39 -1.463420e-03 -1.185413e-04 -7.471051e-05 1.470113e-03 -3.719643e-03 -3.013020e-04 -1.898952e-04 3.736654e-03 > Transition dipole moment: 33 -> 40 2.601458e-03 1.933797e-04 1.511572e-04 2.613011e-03 6.612248e-03 4.915222e-04 3.842033e-04 6.641614e-03 > Transition dipole moment: 33 -> 41 1.163418e-03 2.463575e-04 8.161022e-05 1.192012e-03 2.957113e-03 6.261785e-04 2.074325e-04 3.029793e-03 > Transition dipole moment: 33 -> 42 -5.457727e-05 5.972376e-05 1.180382e-05 8.176146e-05 -1.387216e-04 1.518027e-04 3.000233e-05 2.078169e-04 > Transition dipole moment: 33 -> 43 2.620480e-05 -1.393914e-06 5.814907e-07 2.624829e-05 6.660598e-05 -3.542978e-06 1.478002e-06 6.671652e-05 > Transition dipole moment: 33 -> 44 4.260198e-05 4.281931e-06 2.387607e-06 4.288315e-05 1.082835e-04 1.088358e-05 6.068693e-06 1.089981e-04 > Transition dipole moment: 33 -> 45 -1.147684e-05 6.875718e-07 -4.221600e-07 1.150517e-05 -2.917123e-05 1.747634e-06 -1.073024e-06 2.924323e-05 > Transition dipole moment: 33 -> 46 -9.611176e-05 1.709661e-05 1.535450e-07 9.762064e-05 -2.442918e-04 4.345525e-05 3.902726e-07 2.481270e-04 > Transition dipole moment: 33 -> 47 -5.746948e-05 -1.534883e-05 -3.850996e-06 5.960837e-05 -1.460729e-04 -3.901284e-05 -9.788258e-06 1.515094e-04 > Transition dipole moment: 33 -> 48 3.529631e-04 -4.020199e-06 1.618318e-05 3.533567e-04 8.971428e-04 -1.021833e-05 4.113354e-05 8.981434e-04 > Transition dipole moment: 33 -> 49 -1.282004e-04 -2.885775e-05 -7.552128e-06 1.316250e-04 -3.258530e-04 -7.334909e-05 -1.919560e-05 3.345575e-04 > Transition dipole moment: 34 -> 35 3.000890e-02 -1.241780e-02 4.388024e-03 3.277180e-02 7.627504e-02 -3.156291e-02 1.115325e-02 8.329762e-02 > Transition dipole moment: 34 -> 36 8.866874e-03 2.596923e-03 5.226682e-04 9.254115e-03 2.253735e-02 6.600721e-03 1.328490e-03 2.352162e-02 > Transition dipole moment: 34 -> 37 -3.204710e-02 -1.863039e-02 -2.001344e-03 3.712295e-02 -8.145562e-02 -4.735375e-02 -5.086909e-03 9.435716e-02 > Transition dipole moment: 34 -> 38 3.552750e-02 3.791365e-03 5.390286e-04 3.573329e-02 9.030192e-02 9.636690e-03 1.370074e-03 9.082499e-02 > Transition dipole moment: 34 -> 39 -5.749688e-02 -9.727174e-03 -2.145645e-03 5.835335e-02 -1.461425e-01 -2.472402e-02 -5.453688e-03 1.483195e-01 > Transition dipole moment: 34 -> 40 2.855253e-03 2.549242e-04 8.195530e-05 2.867782e-03 7.257332e-03 6.479527e-04 2.083096e-04 7.289177e-03 > Transition dipole moment: 34 -> 41 -1.402165e-02 -3.114323e-03 -4.191768e-04 1.436946e-02 -3.563947e-02 -7.915821e-03 -1.065441e-03 3.652352e-02 > Transition dipole moment: 34 -> 42 -3.318006e-02 -5.900541e-03 -6.665654e-04 3.370723e-02 -8.433533e-02 -1.499768e-02 -1.694241e-03 8.567525e-02 > Transition dipole moment: 34 -> 43 1.898476e-03 2.333984e-04 4.313286e-05 1.913255e-03 4.825445e-03 5.932396e-04 1.096328e-04 4.863011e-03 > Transition dipole moment: 34 -> 44 -3.790452e-05 -6.138503e-06 -1.112499e-07 3.839852e-05 -9.634371e-05 -1.560252e-05 -2.827692e-07 9.759933e-05 > Transition dipole moment: 34 -> 45 -1.317377e-04 -1.518429e-05 -5.602242e-07 1.326111e-04 -3.348440e-04 -3.859462e-05 -1.423948e-06 3.370639e-04 > Transition dipole moment: 34 -> 46 -8.783951e-03 -7.557472e-04 -9.591227e-05 8.816924e-03 -2.232658e-02 -1.920918e-03 -2.437847e-04 2.241039e-02 > Transition dipole moment: 34 -> 47 8.430285e-04 2.019299e-04 -2.732094e-06 8.668796e-04 2.142765e-03 5.132547e-04 -6.944293e-06 2.203389e-03 > Transition dipole moment: 34 -> 48 -1.541568e-04 -7.649843e-05 7.541070e-07 1.720956e-04 -3.918276e-04 -1.944396e-04 1.916749e-06 4.374235e-04 > Transition dipole moment: 34 -> 49 -9.477598e-05 1.172845e-04 2.544267e-05 1.529231e-04 -2.408966e-04 2.981075e-04 6.466884e-05 3.886918e-04 > Transition dipole moment: 35 -> 36 2.646676e-02 3.492479e-02 2.246541e-03 4.387798e-02 6.727181e-02 8.876999e-02 5.710138e-03 1.115267e-01 > Transition dipole moment: 35 -> 37 -7.644631e-02 -1.831448e-01 -1.249330e-02 1.988520e-01 -1.943072e-01 -4.655077e-01 -3.175480e-02 5.054316e-01 > Transition dipole moment: 35 -> 38 5.779715e-02 1.077571e-01 7.186169e-03 1.224897e-01 1.469057e-01 2.738912e-01 1.826542e-02 3.113380e-01 > Transition dipole moment: 35 -> 39 -2.020535e-01 -2.007083e-02 2.428845e-03 2.030625e-01 -5.135689e-01 -5.101497e-02 6.173511e-03 5.161334e-01 > Transition dipole moment: 35 -> 40 1.338552e-02 7.187984e-05 -1.691200e-04 1.338678e-02 3.402260e-02 1.827004e-04 -4.298601e-04 3.402581e-02 > Transition dipole moment: 35 -> 41 -6.747661e-02 -1.457405e-02 -1.180610e-04 6.903267e-02 -1.715085e-01 -3.704354e-02 -3.000811e-04 1.754636e-01 > Transition dipole moment: 35 -> 42 -1.901856e-01 -2.368105e-02 1.204970e-03 1.916581e-01 -4.834038e-01 -6.019124e-02 3.062730e-03 4.871464e-01 > Transition dipole moment: 35 -> 43 6.786199e-03 6.975746e-04 -8.376631e-05 6.822472e-03 1.724880e-02 1.773058e-03 -2.129128e-04 1.734100e-02 > Transition dipole moment: 35 -> 44 -2.050085e-04 -3.061395e-05 1.834842e-06 2.072898e-04 -5.210797e-04 -7.781291e-05 4.663705e-06 5.268782e-04 > Transition dipole moment: 35 -> 45 -6.747690e-04 -7.794484e-05 6.519222e-06 6.792872e-04 -1.715092e-03 -1.981161e-04 1.657021e-05 1.726576e-03 > Transition dipole moment: 35 -> 46 -3.474248e-02 -2.755210e-03 4.157472e-04 3.485404e-02 -8.830660e-02 -7.003046e-03 1.056724e-03 8.859015e-02 > Transition dipole moment: 35 -> 47 9.946232e-03 1.502335e-03 9.816138e-05 1.005953e-02 2.528080e-02 3.818554e-03 2.495014e-04 2.556878e-02 > Transition dipole moment: 35 -> 48 -1.459274e-03 -3.849350e-04 -6.951394e-06 1.509206e-03 -3.709104e-03 -9.784075e-04 -1.766868e-05 3.836020e-03 > Transition dipole moment: 35 -> 49 -2.547869e-03 3.912965e-04 7.506494e-05 2.578834e-03 -6.476037e-03 9.945768e-04 1.907961e-04 6.554742e-03 > Transition dipole moment: 36 -> 37 -1.677128e-02 -7.481913e-02 -5.283173e-03 7.685760e-02 -4.262834e-02 -1.901713e-01 -1.342849e-02 1.953526e-01 > Transition dipole moment: 36 -> 38 1.040728e-02 2.499047e-02 1.693928e-03 2.712387e-02 2.645267e-02 6.351945e-02 4.305535e-03 6.894202e-02 > Transition dipole moment: 36 -> 39 -3.536287e-02 9.841640e-03 1.455712e-03 3.673567e-02 -8.988346e-02 2.501496e-02 3.700052e-03 9.337277e-02 > Transition dipole moment: 36 -> 40 -2.049225e-02 -1.040070e-02 -5.106583e-04 2.298624e-02 -5.208610e-02 -2.643594e-02 -1.297964e-03 5.842522e-02 > Transition dipole moment: 36 -> 41 -1.086846e-02 8.570339e-04 2.386763e-04 1.090481e-02 -2.762488e-02 2.178363e-03 6.066547e-04 2.771728e-02 > Transition dipole moment: 36 -> 42 -3.171138e-02 7.037687e-03 1.077447e-03 3.250079e-02 -8.060230e-02 1.788802e-02 2.738597e-03 8.260879e-02 > Transition dipole moment: 36 -> 43 1.024704e-03 -2.667460e-04 -4.323349e-05 1.059736e-03 2.604539e-03 -6.780008e-04 -1.098886e-04 2.693582e-03 > Transition dipole moment: 36 -> 44 -1.184162e-04 -2.830106e-05 -3.334648e-07 1.217516e-04 -3.009840e-04 -7.193412e-05 -8.475833e-07 3.094618e-04 > Transition dipole moment: 36 -> 45 -2.934438e-05 4.640291e-05 4.819380e-06 5.511397e-05 -7.458599e-05 1.179445e-04 1.224965e-05 1.400858e-04 > Transition dipole moment: 36 -> 46 -5.143761e-03 1.202671e-03 1.992487e-04 5.286246e-03 -1.307414e-02 3.056884e-03 5.064397e-04 1.343630e-02 > Transition dipole moment: 36 -> 47 1.352781e-03 -2.633886e-04 -2.116944e-05 1.378346e-03 3.438427e-03 -6.694671e-04 -5.380736e-05 3.503407e-03 > Transition dipole moment: 36 -> 48 -2.106180e-03 -6.611637e-04 -2.433370e-05 2.207651e-03 -5.353375e-03 -1.680511e-03 -6.185012e-05 5.611290e-03 > Transition dipole moment: 36 -> 49 -5.310384e-04 1.985647e-04 2.485042e-05 5.674921e-04 -1.349765e-03 5.047011e-04 6.316349e-05 1.442421e-03 > Transition dipole moment: 37 -> 38 -1.578650e-02 6.924830e-02 5.317965e-03 7.122374e-02 -4.012528e-02 1.760117e-01 1.351692e-02 1.810327e-01 > Transition dipole moment: 37 -> 39 9.011852e-02 -1.071713e-01 -9.855401e-03 1.403715e-01 2.290585e-01 -2.724023e-01 -2.504994e-02 3.567889e-01 > Transition dipole moment: 37 -> 40 -1.280831e-02 7.062405e-03 7.035787e-04 1.464327e-02 -3.255549e-02 1.795085e-02 1.788319e-03 3.721949e-02 > Transition dipole moment: 37 -> 41 1.549514e-02 -2.808112e-02 -2.381354e-03 3.216084e-02 3.938473e-02 -7.137510e-02 -6.052800e-03 8.174471e-02 > Transition dipole moment: 37 -> 42 6.839906e-02 -8.805005e-02 -7.837777e-03 1.117706e-01 1.738531e-01 -2.238009e-01 -1.992165e-02 2.840927e-01 > Transition dipole moment: 37 -> 43 -2.311436e-03 2.789443e-03 2.652853e-04 3.632369e-03 -5.875086e-03 7.090059e-03 6.742882e-04 9.232564e-03 > Transition dipole moment: 37 -> 44 2.569426e-05 -7.061851e-05 -6.627233e-06 7.543931e-05 6.530831e-05 -1.794944e-04 -1.684475e-05 1.917476e-04 > Transition dipole moment: 37 -> 45 2.194024e-04 -2.437097e-04 -2.354217e-05 3.287645e-04 5.576655e-04 -6.194483e-04 -5.983825e-05 8.356361e-04 > Transition dipole moment: 37 -> 46 1.151577e-02 -1.201346e-02 -1.170989e-03 1.668254e-02 2.927017e-02 -3.053517e-02 -2.976357e-03 4.240281e-02 > Transition dipole moment: 37 -> 47 -3.041828e-03 3.345610e-03 2.510361e-04 4.528669e-03 -7.731557e-03 8.503695e-03 6.380703e-04 1.151073e-02 > Transition dipole moment: 37 -> 48 -2.111839e-04 -4.071968e-04 -3.277858e-05 4.598721e-04 -5.367761e-04 -1.034991e-03 -8.331485e-05 1.168878e-03 > Transition dipole moment: 37 -> 49 1.551815e-03 -1.292581e-03 -1.257549e-04 2.023538e-03 3.944320e-03 -3.285413e-03 -3.196372e-04 5.143323e-03 > Transition dipole moment: 38 -> 39 -7.430217e-02 7.640104e-02 7.270657e-03 1.068213e-01 -1.888573e-01 1.941921e-01 1.848017e-02 2.715128e-01 > Transition dipole moment: 38 -> 40 7.046576e-03 -4.553850e-03 -4.444007e-04 8.401742e-03 1.791061e-02 -1.157473e-02 -1.129554e-03 2.135510e-02 > Transition dipole moment: 38 -> 41 -3.198764e-03 1.367374e-02 1.140333e-03 1.408913e-02 -8.130449e-03 3.475519e-02 2.898437e-03 3.581101e-02 > Transition dipole moment: 38 -> 42 -5.795297e-02 6.240097e-02 5.754696e-03 8.535540e-02 -1.473018e-01 1.586075e-01 1.462698e-02 2.169518e-01 > Transition dipole moment: 38 -> 43 1.811146e-03 -1.898481e-03 -1.884495e-04 2.630588e-03 4.603476e-03 -4.825459e-03 -4.789910e-04 6.686290e-03 > Transition dipole moment: 38 -> 44 -3.537514e-05 5.021702e-05 5.030364e-06 6.163160e-05 -8.991466e-05 1.276390e-04 1.278591e-05 1.566519e-04 > Transition dipole moment: 38 -> 45 -1.241188e-04 1.480183e-04 1.497516e-05 1.937502e-04 -3.154787e-04 3.762250e-04 3.806307e-05 4.924641e-04 > Transition dipole moment: 38 -> 46 -8.979304e-03 8.155764e-03 8.327193e-04 1.215886e-02 -2.282312e-02 2.072989e-02 2.116562e-03 3.090474e-02 > Transition dipole moment: 38 -> 47 2.302714e-03 -2.210443e-03 -1.656414e-04 3.196245e-03 5.852915e-03 -5.618387e-03 -4.210185e-04 8.124047e-03 > Transition dipole moment: 38 -> 48 -5.779687e-05 2.821262e-04 2.522038e-05 2.890878e-04 -1.469050e-04 7.170935e-04 6.410382e-05 7.347881e-04 > Transition dipole moment: 38 -> 49 -2.044116e-03 1.312123e-03 1.307289e-04 2.432523e-03 -5.195626e-03 3.335085e-03 3.322798e-04 6.182858e-03 > Transition dipole moment: 39 -> 40 1.038919e-02 -7.613101e-04 1.741766e-05 1.041706e-02 2.640669e-02 -1.935058e-03 4.427129e-05 2.647753e-02 > Transition dipole moment: 39 -> 41 -4.095799e-02 1.238752e-03 -4.335403e-04 4.097901e-02 -1.041048e-01 3.148594e-03 -1.101950e-03 1.041583e-01 > Transition dipole moment: 39 -> 42 -1.235513e-01 3.855001e-03 -1.590331e-03 1.236217e-01 -3.140363e-01 9.798436e-03 -4.042218e-03 3.142151e-01 > Transition dipole moment: 39 -> 43 1.038091e-03 2.854244e-04 1.465484e-04 1.086543e-03 2.638563e-03 7.254766e-04 3.724890e-04 2.761717e-03 > Transition dipole moment: 39 -> 44 -1.038637e-04 -9.389881e-06 -6.731059e-06 1.045042e-04 -2.639951e-04 -2.386670e-05 -1.710865e-05 2.656233e-04 > Transition dipole moment: 39 -> 45 -4.362658e-04 -3.993303e-05 -2.314648e-05 4.387007e-04 -1.108877e-03 -1.014997e-04 -5.883249e-05 1.115066e-03 > Transition dipole moment: 39 -> 46 -4.258477e-03 -2.402507e-03 -9.667937e-04 4.984111e-03 -1.082397e-02 -6.106566e-03 -2.457345e-03 1.266835e-02 > Transition dipole moment: 39 -> 47 5.669472e-03 -5.519988e-04 -1.176512e-04 5.697495e-03 1.441036e-02 -1.403041e-03 -2.990395e-04 1.448159e-02 > Transition dipole moment: 39 -> 48 -5.738024e-04 1.390033e-04 -1.382045e-05 5.905609e-04 -1.458461e-03 3.533112e-04 -3.512810e-05 1.501056e-03 > Transition dipole moment: 39 -> 49 -1.479172e-03 -4.393622e-04 -8.857802e-05 1.545586e-03 -3.759682e-03 -1.116748e-03 -2.251429e-04 3.928489e-03 > Transition dipole moment: 40 -> 41 1.039984e-02 1.814419e-03 1.048381e-03 1.060886e-02 2.643376e-02 4.611793e-03 2.664720e-03 2.696504e-02 > Transition dipole moment: 40 -> 42 2.473558e-02 5.132933e-03 2.226038e-03 2.536043e-02 6.287159e-02 1.304662e-02 5.658026e-03 6.445979e-02 > Transition dipole moment: 40 -> 43 -1.562242e-03 -6.665699e-04 -2.422023e-04 1.715686e-03 -3.970824e-03 -1.694252e-03 -6.156169e-04 4.360839e-03 > Transition dipole moment: 40 -> 44 1.129474e-04 -6.257321e-05 9.787171e-07 1.291258e-04 2.870837e-04 -1.590453e-04 2.487651e-06 3.282052e-04 > Transition dipole moment: 40 -> 45 4.121528e-05 8.503380e-05 1.278762e-05 9.535706e-05 1.047588e-04 2.161344e-04 3.250288e-05 2.423735e-04 > Transition dipole moment: 40 -> 46 1.528965e-03 8.939322e-04 2.431537e-04 1.787728e-03 3.886241e-03 2.272149e-03 6.180352e-04 4.543952e-03 > Transition dipole moment: 40 -> 47 1.229720e-03 5.842912e-04 2.649074e-04 1.387005e-03 3.125636e-03 1.485120e-03 6.733277e-04 3.525415e-03 > Transition dipole moment: 40 -> 48 6.734722e-04 -2.255067e-03 -1.061759e-04 2.355878e-03 1.711796e-03 -5.731809e-03 -2.698722e-04 5.988047e-03 > Transition dipole moment: 40 -> 49 1.855946e-04 1.373218e-04 1.547439e-05 2.313916e-04 4.717345e-04 3.490373e-04 3.933198e-05 5.881390e-04 > Transition dipole moment: 41 -> 42 -8.561472e-02 -2.030576e-02 -6.807959e-03 8.825278e-02 -2.176110e-01 -5.161210e-02 -1.730411e-02 2.243162e-01 > Transition dipole moment: 41 -> 43 4.591050e-03 1.885550e-03 6.841981e-04 5.010106e-03 1.166929e-02 4.792591e-03 1.739058e-03 1.273442e-02 > Transition dipole moment: 41 -> 44 7.685341e-05 1.293732e-04 -5.056878e-06 1.505637e-04 1.953419e-04 3.288339e-04 -1.285331e-05 3.826949e-04 > Transition dipole moment: 41 -> 45 -4.300552e-04 -1.266149e-04 -2.866885e-05 4.492223e-04 -1.093092e-03 -3.218229e-04 -7.286896e-05 1.141810e-03 > Transition dipole moment: 41 -> 46 -4.327655e-03 -1.532485e-03 -6.790933e-04 4.640935e-03 -1.099980e-02 -3.895190e-03 -1.726083e-03 1.179608e-02 > Transition dipole moment: 41 -> 47 -2.781718e-03 -2.325562e-03 -8.002099e-04 3.713022e-03 -7.070424e-03 -5.910991e-03 -2.033931e-03 9.437562e-03 > Transition dipole moment: 41 -> 48 2.412268e-03 2.145165e-03 9.834940e-05 3.229619e-03 6.131374e-03 5.452467e-03 2.499793e-04 8.208875e-03 > Transition dipole moment: 41 -> 49 -1.458780e-03 -2.244885e-03 -2.376958e-04 2.687758e-03 -3.707849e-03 -5.705929e-03 -6.041625e-04 6.831601e-03 > Transition dipole moment: 42 -> 43 1.135346e-02 1.961352e-03 1.220702e-03 1.158611e-02 2.885762e-02 4.985260e-03 3.102715e-03 2.944897e-02 > Transition dipole moment: 42 -> 44 -1.652640e-04 2.097446e-04 -9.240000e-06 2.671898e-04 -4.200592e-04 5.331178e-04 -2.348574e-05 6.791288e-04 > Transition dipole moment: 42 -> 45 -1.837519e-03 5.235824e-04 9.790273e-06 1.910683e-03 -4.670508e-03 1.330814e-03 2.488440e-05 4.856473e-03 > Transition dipole moment: 42 -> 46 -1.092378e-02 -4.065676e-03 -1.650328e-03 1.177209e-02 -2.776548e-02 -1.033392e-02 -4.194716e-03 2.992169e-02 > Transition dipole moment: 42 -> 47 -2.929216e-03 -4.883671e-03 -1.654115e-03 5.930147e-03 -7.445325e-03 -1.241306e-02 -4.204341e-03 1.507293e-02 > Transition dipole moment: 42 -> 48 2.254292e-03 2.640058e-03 1.228482e-04 3.473735e-03 5.729841e-03 6.710360e-03 3.122491e-04 8.829355e-03 > Transition dipole moment: 42 -> 49 9.129301e-03 -1.131963e-02 -1.181964e-03 1.459024e-02 2.320437e-02 -2.877164e-02 -3.004254e-03 3.708471e-02 > Transition dipole moment: 43 -> 44 1.153280e-04 -8.605373e-06 2.350646e-06 1.156724e-04 2.931345e-04 -2.187268e-05 5.974748e-06 2.940101e-04 > Transition dipole moment: 43 -> 45 1.552490e-04 -7.261034e-06 4.068693e-06 1.554719e-04 3.946036e-04 -1.845571e-05 1.034159e-05 3.951703e-04 > Transition dipole moment: 43 -> 46 3.771365e-03 4.458201e-04 1.967924e-04 3.802719e-03 9.585855e-03 1.133162e-03 5.001965e-04 9.665550e-03 > Transition dipole moment: 43 -> 47 5.585025e-03 3.718713e-04 1.856975e-04 5.600471e-03 1.419572e-02 9.452028e-04 4.719961e-04 1.423498e-02 > Transition dipole moment: 43 -> 48 -5.672631e-04 -1.478085e-04 -8.835544e-06 5.862703e-04 -1.441839e-03 -3.756919e-04 -2.245772e-05 1.490151e-03 > Transition dipole moment: 43 -> 49 -1.293597e-03 4.816715e-04 4.610836e-05 1.381133e-03 -3.287997e-03 1.224287e-03 1.171958e-04 3.510489e-03 > Transition dipole moment: 44 -> 45 -1.549461e-02 3.682427e-04 -2.872103e-05 1.549901e-02 -3.938338e-02 9.359797e-04 -7.300158e-05 3.939457e-02 > Transition dipole moment: 44 -> 46 2.267332e-04 -2.634497e-06 -2.950235e-06 2.267677e-04 5.762985e-04 -6.696225e-06 -7.498751e-06 5.763862e-04 > Transition dipole moment: 44 -> 47 -1.911249e-04 -1.309814e-05 -3.771378e-06 1.916103e-04 -4.857912e-04 -3.329216e-05 -9.585889e-06 4.870250e-04 > Transition dipole moment: 44 -> 48 -1.032785e-03 -1.578138e-04 -9.430934e-06 1.044815e-03 -2.625077e-03 -4.011226e-04 -2.397105e-05 2.655655e-03 > Transition dipole moment: 44 -> 49 8.810433e-05 -2.916791e-05 -2.715134e-06 9.284671e-05 2.239389e-04 -7.413744e-05 -6.901183e-06 2.359928e-04 > Transition dipole moment: 45 -> 46 1.184400e-03 -5.832513e-06 -1.273778e-05 1.184483e-03 3.010445e-03 -1.482477e-05 -3.237622e-05 3.010656e-03 > Transition dipole moment: 45 -> 47 -3.656722e-04 -3.183952e-05 -7.208277e-06 3.671265e-04 -9.294463e-04 -8.092801e-05 -1.832162e-05 9.331427e-04 > Transition dipole moment: 45 -> 48 8.390568e-04 1.558357e-04 4.503537e-06 8.534174e-04 2.132670e-03 3.960950e-04 1.144685e-05 2.169171e-03 > Transition dipole moment: 45 -> 49 9.759345e-04 -1.988375e-04 -2.407526e-05 9.962751e-04 2.480579e-03 -5.053946e-04 -6.119321e-05 2.532279e-03 > Transition dipole moment: 46 -> 47 4.668488e-02 -7.901189e-04 3.070404e-04 4.669258e-02 1.186612e-01 -2.008282e-03 7.804191e-04 1.186807e-01 > Transition dipole moment: 46 -> 48 -4.043337e-03 2.246908e-04 -4.095711e-05 4.049783e-03 -1.027714e-02 5.711070e-04 -1.041026e-04 1.029352e-02 > Transition dipole moment: 46 -> 49 -7.938643e-03 -5.900162e-04 -1.652401e-04 7.962253e-03 -2.017802e-02 -1.499672e-03 -4.199985e-04 2.023803e-02 > Transition dipole moment: 47 -> 48 1.028413e-02 2.106483e-03 9.050063e-04 1.053658e-02 2.613965e-02 5.354147e-03 2.300297e-03 2.678133e-02 > Transition dipole moment: 47 -> 49 1.580829e-02 3.689656e-03 1.413361e-03 1.629457e-02 4.018067e-02 9.378172e-03 3.592405e-03 4.141668e-02 > Transition dipole moment: 48 -> 49 -5.487671e-03 -3.022312e-03 -1.675600e-04 6.267135e-03 -1.394827e-02 -7.681952e-03 -4.258951e-04 1.592947e-02 < Ef and Eb: 1 6.346313e-01 1.726933e+01 -2.068679e-01 -5.629206e+00 < Ef and Eb: 2 6.429402e-01 1.749543e+01 -2.074109e-01 -5.643984e+00 < Ef and Eb: 3 6.599643e-01 1.795869e+01 -2.095844e-01 -5.703128e+00 < Ef and Eb: 4 6.686694e-01 1.819557e+01 -2.117335e-01 -5.761608e+00 < Ef and Eb: 5 7.082087e-01 1.927149e+01 -2.094630e-01 -5.699823e+00 < Ef and Eb: 6 7.324445e-01 1.993099e+01 -2.232090e-01 -6.073876e+00 < Ef and Eb: 7 7.593196e-01 2.066230e+01 -2.423648e-01 -6.595136e+00 < Ef and Eb: 8 7.607142e-01 2.070025e+01 -2.396101e-01 -6.520176e+00 < Ef and Eb: 9 7.545215e-01 2.053174e+01 -2.193092e-01 -5.967755e+00 < Ef and Eb: 10 7.556052e-01 2.056123e+01 -2.180705e-01 -5.934048e+00 < Ef and Eb: 11 7.587236e-01 2.064608e+01 -2.186095e-01 -5.948716e+00 < Ef and Eb: 12 7.609866e-01 2.070766e+01 -2.138641e-01 -5.819584e+00 < Ef and Eb: 13 7.750815e-01 2.109121e+01 -2.017285e-01 -5.489355e+00 < Ef and Eb: 14 8.099413e-01 2.203980e+01 -2.347120e-01 -6.386888e+00 < Ef and Eb: 15 8.243829e-01 2.243278e+01 -2.451189e-01 -6.670077e+00 < Ef and Eb: 16 8.188406e-01 2.228197e+01 -2.336478e-01 -6.357931e+00 < Ef and Eb: 17 8.240163e-01 2.242280e+01 -2.382958e-01 -6.484412e+00 < Ef and Eb: 18 8.212255e-01 2.234686e+01 -2.198308e-01 -5.981949e+00 < Ef and Eb: 19 7.793287e-01 2.120678e+01 -1.735254e-01 -4.721905e+00 < Ef and Eb: 20 8.292418e-01 2.256500e+01 -2.143363e-01 -5.832435e+00 < Ef and Eb: 21 8.251625e-01 2.245399e+01 -2.050396e-01 -5.579456e+00 < Ef and Eb: 22 8.320663e-01 2.264186e+01 -2.051758e-01 -5.583162e+00 < Ef and Eb: 23 8.475961e-01 2.306445e+01 -1.938952e-01 -5.276198e+00 < Ef and Eb: 24 8.542240e-01 2.324480e+01 -1.946054e-01 -5.295526e+00 < Ef and Eb: 25 9.174238e-01 2.496457e+01 -2.106971e-01 -5.733406e+00 < Ef and Eb: 26 9.359523e-01 2.546876e+01 -2.115761e-01 -5.757324e+00 < Ef and Eb: 27 9.374469e-01 2.550943e+01 -2.089660e-01 -5.686301e+00 < Ef and Eb: 28 9.403688e-01 2.558894e+01 -2.030094e-01 -5.524212e+00 < Ef and Eb: 29 9.423208e-01 2.564206e+01 -2.041969e-01 -5.556524e+00 < Ef and Eb: 30 9.430050e-01 2.566068e+01 -2.039571e-01 -5.550001e+00 < Ef and Eb: 31 9.424286e-01 2.564499e+01 -2.017710e-01 -5.490514e+00 < Ef and Eb: 32 9.727086e-01 2.646896e+01 -1.876819e-01 -5.107126e+00 < Ef and Eb: 33 1.021398e+00 2.779386e+01 -2.344793e-01 -6.380556e+00 < Ef and Eb: 34 1.024252e+00 2.787155e+01 -2.286355e-01 -6.221539e+00 < Ef and Eb: 35 9.772012e-01 2.659121e+01 -1.525692e-01 -4.151653e+00 < Ef and Eb: 36 1.082025e+00 2.944363e+01 -1.734649e-01 -4.720259e+00 < Ef and Eb: 37 1.084150e+00 2.950145e+01 -1.222634e-01 -3.326984e+00 < Ef and Eb: 38 1.201646e+00 3.269871e+01 -1.973864e-01 -5.371200e+00 < Ef and Eb: 39 1.207055e+00 3.284590e+01 -1.975848e-01 -5.376599e+00 < Ef and Eb: 40 1.212730e+00 3.300032e+01 -1.975013e-01 -5.374328e+00 < Ef and Eb: 41 1.213495e+00 3.302115e+01 -1.961621e-01 -5.337886e+00 < Ef and Eb: 42 1.281533e+00 3.487258e+01 -1.927692e-01 -5.245559e+00 < Ef and Eb: 43 1.522040e+00 4.141714e+01 -1.688569e-01 -4.594867e+00 < Ef and Eb: 44 1.549895e+00 4.217513e+01 -1.906590e-01 -5.188137e+00 < Ef and Eb: 45 1.642271e+00 4.468883e+01 -2.042159e-01 -5.557041e+00 < Ef and Eb: 46 1.645812e+00 4.478519e+01 -1.999188e-01 -5.440111e+00 < Ef and Eb: 47 1.653053e+00 4.498223e+01 -2.044662e-01 -5.563853e+00 < Ef and Eb: 48 1.651957e+00 4.495239e+01 -1.988552e-01 -5.411168e+00 < Ef and Eb: 49 1.719393e+00 4.678744e+01 -1.661727e-01 -4.521826e+00 > Ef and Eb: 1 1.862862e-01 5.069147e+00 -4.601911e-02 -1.252254e+00 > Ef and Eb: 2 1.721411e-04 4.684236e-03 1.477081e-01 4.019373e+00 > Ef and Eb: 3 2.933847e-01 7.983468e+00 -2.757095e-02 -7.502498e-01 > Ef and Eb: 4 2.589223e-01 7.045691e+00 9.416582e-03 2.562403e-01 > Ef and Eb: 5 1.818109e-04 4.947367e-03 2.732669e-01 7.436029e+00 > Ef and Eb: 6 4.535337e-01 1.234138e+01 -1.773885e-01 -4.827027e+00 > Ef and Eb: 7 3.558447e-02 9.683103e-01 2.413879e-01 6.568552e+00 > Ef and Eb: 8 1.178863e-02 3.207876e-01 2.731042e-01 7.431603e+00 > Ef and Eb: 9 6.144065e-01 1.671898e+01 -1.958767e-01 -5.330118e+00 > Ef and Eb: 10 6.883773e-03 1.873185e-01 4.207986e-01 1.145060e+01 > Ef and Eb: 11 1.980138e-03 5.388273e-02 4.404964e-01 1.198661e+01 > Ef and Eb: 12 3.799479e-01 1.033899e+01 6.693757e-02 1.821479e+00 > Ef and Eb: 13 3.636720e-01 9.896099e+00 9.074977e-02 2.469447e+00 > Ef and Eb: 14 6.515867e-01 1.773072e+01 -1.967953e-01 -5.355116e+00 > Ef and Eb: 15 1.201959e-04 3.270722e-03 5.484828e-01 1.492509e+01 > Ef and Eb: 16 5.323519e-01 1.448615e+01 1.641983e-02 4.468098e-01 > Ef and Eb: 17 2.151916e-01 5.855707e+00 3.734419e-01 1.016195e+01 > Ef and Eb: 18 5.489413e-01 1.493757e+01 7.293250e-02 1.984610e+00 > Ef and Eb: 19 2.299580e-04 6.257527e-03 6.928132e-01 1.885256e+01 > Ef and Eb: 20 2.475840e-04 6.737158e-03 6.972273e-01 1.897267e+01 > Ef and Eb: 21 8.930744e-01 2.430199e+01 -1.061556e-01 -2.888665e+00 > Ef and Eb: 22 1.114904e-04 3.033832e-03 7.880776e-01 2.144485e+01 > Ef and Eb: 23 1.044137e-04 2.841265e-03 7.888751e-01 2.146656e+01 > Ef and Eb: 24 2.000118e-04 5.442641e-03 7.924299e-01 2.156329e+01 > Ef and Eb: 25 3.939430e-03 1.071982e-01 7.894721e-01 2.148280e+01 > Ef and Eb: 26 8.979495e-01 2.443464e+01 -1.030309e-01 -2.803635e+00 > Ef and Eb: 27 6.481843e-03 1.763813e-01 8.054441e-01 2.191742e+01 > Ef and Eb: 28 1.195620e-03 3.253474e-02 9.126567e-01 2.483485e+01 > Ef and Eb: 29 3.662591e-03 9.966496e-02 9.104641e-01 2.477519e+01 > Ef and Eb: 30 5.715931e-01 1.555396e+01 3.547089e-01 9.652198e+00 > Ef and Eb: 31 9.627552e-01 2.619811e+01 -2.001454e-03 -5.446278e-02 > Ef and Eb: 32 9.611465e-01 2.615434e+01 4.580531e-03 1.246436e-01 > Ef and Eb: 33 1.119043e+00 3.045096e+01 -2.592389e-03 -7.054307e-02 > Ef and Eb: 34 1.106031e+00 3.009686e+01 1.444752e-02 3.931400e-01 > Ef and Eb: 35 9.706837e-01 2.641386e+01 1.588882e-01 4.323603e+00 > Ef and Eb: 36 1.137283e+00 3.094730e+01 2.997648e-03 8.157081e-02 > Ef and Eb: 37 1.115764e+00 3.036174e+01 2.937726e-02 7.994024e-01 > Ef and Eb: 38 1.129241e+00 3.072847e+01 1.852546e-02 5.041075e-01 > Ef and Eb: 39 4.202970e-01 1.143695e+01 7.623450e-01 2.074463e+01 > Ef and Eb: 40 3.953308e-02 1.075758e+00 1.175455e+00 3.198601e+01 > Ef and Eb: 41 1.920134e-01 5.224992e+00 1.031038e+00 2.805619e+01 > Ef and Eb: 42 1.100678e+00 2.995120e+01 1.368099e-01 3.722816e+00 > Ef and Eb: 43 1.314709e+00 3.577533e+01 -6.099057e-03 -1.659651e-01 > Ef and Eb: 44 1.408421e+00 3.832538e+01 -2.443251e-03 -6.648477e-02 > Ef and Eb: 45 1.411072e+00 3.839753e+01 -4.500337e-03 -1.224614e-01 > Ef and Eb: 46 1.539882e+00 4.190265e+01 6.287946e-02 1.711051e+00 > Ef and Eb: 47 1.732156e+00 4.713474e+01 -1.091699e-02 -2.970687e-01 > Ef and Eb: 48 1.756772e+00 4.780457e+01 -2.104165e-02 -5.725770e-01 > Ef and Eb: 49 1.766941e+00 4.808130e+01 -2.110705e-02 -5.743567e-01 MPI processes: 2 MKL_NUM_THREADS:4 OMP_NUM_THREADS:2 command: mpirun -np 2 ../src/molds c2h6_zindos_directCIS_singlet.in > temp.dat command: diff c2h6_zindos_directCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < Energy of MO: 0 occ -1.391346e+00 -3.786076e+01 < Energy of MO: 1 occ -9.531654e-01 -2.593716e+01 < Energy of MO: 2 occ -6.906617e-01 -1.879401e+01 < Energy of MO: 3 occ -6.837851e-01 -1.860689e+01 < Energy of MO: 4 occ -5.644350e-01 -1.535918e+01 < Energy of MO: 5 occ -4.972510e-01 -1.353100e+01 < Energy of MO: 6 occ -4.889483e-01 -1.330507e+01 < Energy of MO: 7 unocc 1.401040e-01 3.812454e+00 < Energy of MO: 8 unocc 1.649796e-01 4.489360e+00 < Energy of MO: 9 unocc 2.515771e-01 6.845815e+00 < Energy of MO: 10 unocc 2.568032e-01 6.988027e+00 < Energy of MO: 11 unocc 2.621120e-01 7.132488e+00 < Energy of MO: 12 unocc 2.639601e-01 7.182778e+00 < Energy of MO: 13 unocc 3.422138e-01 9.312185e+00 > Energy of MO: 0 occ -3.405265e+00 -9.266272e+01 > Energy of MO: 1 occ -2.918231e+00 -7.940974e+01 > Energy of MO: 2 occ -2.788078e+00 -7.586807e+01 > Energy of MO: 3 occ -2.783632e+00 -7.574708e+01 > Energy of MO: 4 occ -2.561160e+00 -6.969326e+01 > Energy of MO: 5 occ -2.295700e+00 -6.246968e+01 > Energy of MO: 6 occ -2.288979e+00 -6.228680e+01 > Energy of MO: 7 unocc -2.089608e+00 -5.686158e+01 > Energy of MO: 8 unocc -1.994820e+00 -5.428225e+01 > Energy of MO: 9 unocc -1.993998e+00 -5.425988e+01 > Energy of MO: 10 unocc -1.819395e+00 -4.950866e+01 > Energy of MO: 11 unocc -1.663471e+00 -4.526571e+01 > Energy of MO: 12 unocc -1.643714e+00 -4.472808e+01 > Energy of MO: 13 unocc -1.633562e+00 -4.445184e+01 < Electronic energy(SCF): -5.340728e+00 -1.453298e+02 > Electronic energy(SCF): 1.260638e+01 3.430399e+02 < Total Dipole moment(SCF): 1.297759e-01 -2.690253e-02 -9.171420e-03 1.328520e-01 3.298575e-01 -6.837943e-02 -2.331143e-02 3.376761e-01 > Total Dipole moment(SCF): 6.897991e+00 -1.585790e-01 7.604333e-04 6.899814e+00 1.753295e+01 -4.030676e-01 1.932829e-03 1.753758e+01 < Electronic Dipole moment(SCF): 1.574628e-01 -1.556695e-02 4.972981e-03 1.583086e-01 4.002306e-01 -3.956724e-02 1.264006e-02 4.023803e-01 > Electronic Dipole moment(SCF): 6.925678e+00 -1.472434e-01 1.490483e-02 6.927259e+00 1.760332e+01 -3.742554e-01 3.788432e-02 1.760734e+01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -5.161257e-02 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -5.271057e-02 < Mulliken charge(SCF): 0 2 H 1.000000e+00 2.326262e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 1.219337e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 1.486492e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 1.578904e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 1.599962e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 2.221356e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -5.377461e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.795260e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Excitation energies: 1 4.277634e-01 1.164013e+01 9.852585e-01 (6 -> 7) < Excitation energies: 2 4.355293e-01 1.185145e+01 9.851348e-01 (5 -> 7) < Excitation energies: 3 4.503799e-01 1.225556e+01 9.815653e-01 (6 -> 8) < Excitation energies: 4 4.569359e-01 1.243396e+01 9.782131e-01 (5 -> 8) < Excitation energies: 5 4.987458e-01 1.357167e+01 9.919584e-01 (4 -> 7) < Excitation energies: 6 5.092355e-01 1.385711e+01 9.557480e-01 (4 -> 8) < Excitation energies: 7 5.169548e-01 1.406717e+01 6.822018e-01 (6 -> 12) < Excitation energies: 8 5.211040e-01 1.418008e+01 -7.053748e-01 (6 -> 11) < Excitation energies: 9 5.352123e-01 1.456398e+01 -6.438341e-01 (6 -> 9) < Excitation energies: 10 5.375347e-01 1.462718e+01 6.639780e-01 (6 -> 12) < Excitation energies: 11 5.401140e-01 1.469737e+01 -6.401453e-01 (6 -> 10) < Excitation energies: 12 5.471225e-01 1.488808e+01 6.337223e-01 (6 -> 11) < Excitation energies: 13 5.733530e-01 1.560185e+01 6.311796e-01 (5 -> 11) < Excitation energies: 14 5.752293e-01 1.565291e+01 8.529643e-01 (4 -> 9) < Excitation energies: 15 5.792640e-01 1.576270e+01 8.753867e-01 (4 -> 10) < Excitation energies: 16 5.851928e-01 1.592404e+01 -6.518203e-01 (4 -> 11) < Excitation energies: 17 5.857205e-01 1.593839e+01 6.604136e-01 (4 -> 12) < Excitation energies: 18 6.013947e-01 1.636491e+01 7.887539e-01 (6 -> 13) < Excitation energies: 19 6.058033e-01 1.648488e+01 6.388687e-01 (5 -> 12) < Excitation energies: 20 6.149055e-01 1.673256e+01 7.669006e-01 (5 -> 13) < Excitation energies: 21 6.201229e-01 1.687454e+01 9.856819e-01 (3 -> 7) < Excitation energies: 22 6.268905e-01 1.705870e+01 9.846702e-01 (2 -> 7) < Excitation energies: 23 6.537009e-01 1.778825e+01 9.483383e-01 (3 -> 8) < Excitation energies: 24 6.596186e-01 1.794928e+01 9.462007e-01 (2 -> 8) < Excitation energies: 25 7.067267e-01 1.923117e+01 6.955949e-01 (4 -> 13) < Excitation energies: 26 7.243762e-01 1.971144e+01 -6.782455e-01 (2 -> 9) < Excitation energies: 27 7.284808e-01 1.982313e+01 -6.955718e-01 (3 -> 11) < Excitation energies: 28 7.373594e-01 2.006473e+01 5.784601e-01 (3 -> 9) < Excitation energies: 29 7.381239e-01 2.008553e+01 7.274088e-01 (3 -> 12) < Excitation energies: 30 7.390479e-01 2.011068e+01 6.011135e-01 (3 -> 10) < Excitation energies: 31 7.406576e-01 2.015448e+01 6.685228e-01 (3 -> 11) < Excitation energies: 32 7.850267e-01 2.136183e+01 6.203426e-01 (2 -> 11) < Excitation energies: 33 7.869183e-01 2.141331e+01 9.758576e-01 (3 -> 13) < Excitation energies: 34 7.956167e-01 2.165001e+01 9.381395e-01 (2 -> 13) < Excitation energies: 35 8.246320e-01 2.243956e+01 5.762137e-01 (4 -> 13) < Excitation energies: 36 9.085601e-01 2.472338e+01 9.133785e-01 (1 -> 7) < Excitation energies: 37 9.618861e-01 2.617446e+01 8.905098e-01 (1 -> 8) < Excitation energies: 38 1.004260e+00 2.732751e+01 9.951758e-01 (1 -> 9) < Excitation energies: 39 1.009470e+00 2.746931e+01 9.949604e-01 (1 -> 10) < Excitation energies: 40 1.015228e+00 2.762599e+01 9.861295e-01 (1 -> 11) < Excitation energies: 41 1.017333e+00 2.768326e+01 9.855201e-01 (1 -> 12) < Excitation energies: 42 1.088764e+00 2.962702e+01 9.743170e-01 (1 -> 13) < Excitation energies: 43 1.353183e+00 3.682227e+01 9.747214e-01 (0 -> 7) < Excitation energies: 44 1.359236e+00 3.698699e+01 9.932691e-01 (0 -> 8) < Excitation energies: 45 1.438055e+00 3.913179e+01 9.133167e-01 (0 -> 9) < Excitation energies: 46 1.445893e+00 3.934508e+01 8.986176e-01 (0 -> 10) < Excitation energies: 47 1.448587e+00 3.941838e+01 8.659932e-01 (0 -> 12) < Excitation energies: 48 1.453102e+00 3.954122e+01 8.834486e-01 (0 -> 11) < Excitation energies: 49 1.553220e+00 4.226561e+01 9.840767e-01 (0 -> 13) > Excitation energies: 1 1.402671e-01 3.816893e+00 9.666273e-01 (6 -> 7) > Excitation energies: 2 1.478802e-01 4.024057e+00 2.938246e-02 (6 -> 7) > Excitation energies: 3 2.658137e-01 7.233218e+00 9.964902e-01 (6 -> 9) > Excitation energies: 4 2.683389e-01 7.301931e+00 9.373261e-01 (6 -> 8) > Excitation energies: 5 2.734487e-01 7.440977e+00 1.912465e-02 (6 -> 8) > Excitation energies: 6 2.761452e-01 7.514353e+00 9.611952e-01 (6 -> 10) > Excitation energies: 7 2.769724e-01 7.536862e+00 3.427080e-01 (6 -> 8) > Excitation energies: 8 2.848928e-01 7.752390e+00 2.246567e-01 (5 -> 7) > Excitation energies: 9 4.185298e-01 1.138887e+01 9.798919e-01 (6 -> 11) > Excitation energies: 10 4.276823e-01 1.163792e+01 -1.056041e-01 (5 -> 7) > Excitation energies: 11 4.424766e-01 1.204050e+01 5.050185e-02 (6 -> 12) > Excitation energies: 12 4.468855e-01 1.216047e+01 7.594152e-01 (6 -> 13) > Excitation energies: 13 4.544218e-01 1.236555e+01 7.133467e-01 (6 -> 12) > Excitation energies: 14 4.547914e-01 1.237560e+01 7.518041e-01 (5 -> 12) > Excitation energies: 15 5.486030e-01 1.492837e+01 1.047392e-02 (5 -> 13) > Excitation energies: 16 5.487717e-01 1.493296e+01 9.695079e-01 (4 -> 8) > Excitation energies: 17 5.886335e-01 1.601766e+01 4.254263e-01 (5 -> 13) > Excitation energies: 18 6.218738e-01 1.692218e+01 -6.277381e-01 (4 -> 10) > Excitation energies: 19 6.930431e-01 1.885881e+01 1.515246e-02 (6 -> 11) > Excitation energies: 20 6.974749e-01 1.897941e+01 1.520436e-02 (5 -> 11) > Excitation energies: 21 7.869188e-01 2.141332e+01 9.833706e-01 (4 -> 12) > Excitation energies: 22 7.881891e-01 2.144789e+01 8.770043e-03 (4 -> 11) > Excitation energies: 23 7.889795e-01 2.146940e+01 8.070462e-03 (4 -> 12) > Excitation energies: 24 7.926299e-01 2.156873e+01 1.042528e-02 (4 -> 12) > Excitation energies: 25 7.934115e-01 2.159000e+01 6.021733e-02 (4 -> 13) > Excitation energies: 26 7.949186e-01 2.163101e+01 9.660984e-01 (4 -> 13) > Excitation energies: 27 8.119259e-01 2.209381e+01 -5.965142e-02 (4 -> 10) > Excitation energies: 28 9.138524e-01 2.486739e+01 2.437049e-02 (4 -> 8) > Excitation energies: 29 9.141267e-01 2.487485e+01 5.398125e-02 (4 -> 11) > Excitation energies: 30 9.263020e-01 2.520616e+01 7.056218e-01 (4 -> 11) > Excitation energies: 31 9.607537e-01 2.614365e+01 9.987165e-01 (3 -> 10) > Excitation energies: 32 9.657270e-01 2.627898e+01 9.925409e-01 (2 -> 10) > Excitation energies: 33 1.116451e+00 3.038042e+01 9.987755e-01 (3 -> 11) > Excitation energies: 34 1.120478e+00 3.049000e+01 9.853681e-01 (2 -> 11) > Excitation energies: 35 1.129572e+00 3.073746e+01 8.345443e-01 (3 -> 12) > Excitation energies: 36 1.140281e+00 3.102887e+01 9.560450e-01 (2 -> 12) > Excitation energies: 37 1.145142e+00 3.116114e+01 7.587477e-01 (3 -> 13) > Excitation energies: 38 1.147767e+00 3.123258e+01 7.312089e-01 (2 -> 13) > Excitation energies: 39 1.182642e+00 3.218158e+01 3.890086e-01 (1 -> 10) > Excitation energies: 40 1.214988e+00 3.306177e+01 1.546368e-01 (4 -> 12) > Excitation energies: 41 1.223051e+00 3.328119e+01 -2.746832e-01 (1 -> 11) > Excitation energies: 42 1.237487e+00 3.367402e+01 -5.454275e-01 (1 -> 11) > Excitation energies: 43 1.308610e+00 3.560936e+01 9.974448e-01 (0 -> 7) > Excitation energies: 44 1.405977e+00 3.825890e+01 9.991958e-01 (0 -> 8) > Excitation energies: 45 1.406572e+00 3.827507e+01 9.991492e-01 (0 -> 9) > Excitation energies: 46 1.602761e+00 4.361370e+01 9.743423e-01 (0 -> 10) > Excitation energies: 47 1.721239e+00 4.683767e+01 9.910939e-01 (0 -> 11) > Excitation energies: 48 1.735730e+00 4.723200e+01 9.955583e-01 (0 -> 12) > Excitation energies: 49 1.745834e+00 4.750695e+01 9.950997e-01 (0 -> 13) < Total dipole moment: 0 1.297759e-01 -2.690253e-02 -9.171420e-03 1.328520e-01 3.298575e-01 -6.837943e-02 -2.331143e-02 3.376761e-01 < Total dipole moment: 1 2.284667e-01 -1.880364e-02 2.598888e-03 2.292539e-01 5.807045e-01 -4.779409e-02 6.605717e-03 5.827055e-01 < Total dipole moment: 2 1.431312e-01 -2.948127e-02 -9.066665e-03 1.464168e-01 3.638033e-01 -7.493394e-02 -2.304517e-02 3.721546e-01 < Total dipole moment: 3 2.568917e-01 -1.933034e-02 7.555769e-04 2.576191e-01 6.529538e-01 -4.913283e-02 1.920485e-03 6.548025e-01 < Total dipole moment: 4 1.750002e-01 -2.960190e-02 -1.074272e-02 1.778110e-01 4.448061e-01 -7.524055e-02 -2.730527e-02 4.519505e-01 < Total dipole moment: 5 2.009901e-01 -4.246790e-02 -1.903393e-02 2.063077e-01 5.108661e-01 -1.079427e-01 -4.837942e-02 5.243819e-01 < Total dipole moment: 6 2.194303e-01 -4.081791e-02 -1.929776e-02 2.240271e-01 5.577363e-01 -1.037488e-01 -4.905002e-02 5.694203e-01 < Total dipole moment: 7 -1.808730e-01 -1.904516e-02 -4.375327e-06 1.818729e-01 -4.597334e-01 -4.840798e-02 -1.112098e-05 4.622750e-01 < Total dipole moment: 8 5.516823e-01 -1.663432e-02 5.670465e-03 5.519621e-01 1.402237e+00 -4.228023e-02 1.441289e-02 1.402948e+00 < Total dipole moment: 9 -1.220883e-01 -2.135290e-02 -1.471224e-03 1.239502e-01 -3.103175e-01 -5.427367e-02 -3.739479e-03 3.150501e-01 < Total dipole moment: 10 -4.432808e-02 5.410671e-04 3.609691e-04 4.433285e-02 -1.126708e-01 1.375256e-03 9.174922e-04 1.126829e-01 < Total dipole moment: 11 4.940298e-01 -6.175261e-03 -1.853890e-04 4.940684e-01 1.255699e+00 -1.569595e-02 -4.712118e-04 1.255797e+00 < Total dipole moment: 12 4.719401e-01 -1.806184e-02 1.694701e-03 4.722887e-01 1.199552e+00 -4.590864e-02 4.307500e-03 1.200438e+00 < Total dipole moment: 13 2.609248e-01 -5.427084e-02 3.908817e-04 2.665093e-01 6.632047e-01 -1.379427e-01 9.935224e-04 6.773992e-01 < Total dipole moment: 14 -1.445225e-01 -1.098016e-01 -2.763465e-02 1.835942e-01 -3.673396e-01 -2.790879e-01 -7.024030e-02 4.666499e-01 < Total dipole moment: 15 6.839120e-01 5.556225e-02 -2.475377e-02 6.866117e-01 1.738331e+00 1.412252e-01 -6.291782e-02 1.745193e+00 < Total dipole moment: 16 2.577834e-01 -3.381584e-02 5.528347e-03 2.600506e-01 6.552201e-01 -8.595132e-02 1.405166e-02 6.609829e-01 < Total dipole moment: 17 1.637784e-01 -3.922852e-03 4.340987e-03 1.638828e-01 4.162831e-01 -9.970898e-03 1.103369e-02 4.165487e-01 < Total dipole moment: 18 3.491434e-01 -1.051156e-02 -3.979241e-03 3.493243e-01 8.874343e-01 -2.671773e-02 -1.011422e-02 8.878940e-01 < Total dipole moment: 19 -1.500776e-02 1.735588e-02 5.233099e-03 2.353390e-02 -3.814592e-02 4.411425e-02 1.330121e-02 5.981723e-02 < Total dipole moment: 20 3.575997e-01 -4.042438e-02 1.652687e-03 3.598811e-01 9.089279e-01 -1.027485e-01 4.200713e-03 9.147267e-01 < Total dipole moment: 21 -1.289713e-02 -5.533285e-02 -4.640193e-03 5.700519e-02 -3.278124e-02 -1.406421e-01 -1.179420e-02 1.448928e-01 < Total dipole moment: 22 4.019140e-02 -8.074320e-03 -2.441469e-02 4.771394e-02 1.021564e-01 -2.052288e-02 -6.205596e-02 1.212768e-01 < Total dipole moment: 23 4.832985e-02 -5.256515e-02 -5.616703e-03 7.162693e-02 1.228423e-01 -1.336073e-01 -1.427624e-02 1.820575e-01 < Total dipole moment: 24 9.436352e-02 -1.117178e-02 -2.390186e-02 9.798256e-02 2.398482e-01 -2.839583e-02 -6.075249e-02 2.490469e-01 < Total dipole moment: 25 1.110182e-01 -3.446521e-02 -1.409364e-02 1.170962e-01 2.821802e-01 -8.760183e-02 -3.582246e-02 2.976289e-01 < Total dipole moment: 26 -3.001631e-01 -3.749229e-02 -1.780141e-02 3.030189e-01 -7.629386e-01 -9.529592e-02 -4.524667e-02 7.701973e-01 < Total dipole moment: 27 2.850411e-01 -4.266072e-02 -6.275638e-03 2.882841e-01 7.245023e-01 -1.084328e-01 -1.595108e-02 7.327453e-01 < Total dipole moment: 28 -1.880379e-01 -4.711817e-02 -1.223420e-02 1.942371e-01 -4.779447e-01 -1.197625e-01 -3.109625e-02 4.937015e-01 < Total dipole moment: 29 -2.106835e-01 2.316107e-03 -4.319934e-04 2.106967e-01 -5.355042e-01 5.886959e-03 -1.098018e-03 5.355377e-01 < Total dipole moment: 30 2.005884e-01 2.305272e-02 -5.877419e-03 2.019942e-01 5.098449e-01 5.859418e-02 -1.493891e-02 5.134182e-01 < Total dipole moment: 31 4.023441e-01 -1.190694e-02 -8.398123e-03 4.026079e-01 1.022657e+00 -3.026443e-02 -2.134590e-02 1.023327e+00 < Total dipole moment: 32 2.192850e-01 -3.664329e-02 -7.800366e-03 2.224623e-01 5.573670e-01 -9.313796e-02 -1.982656e-02 5.654430e-01 < Total dipole moment: 33 1.192222e-01 -4.501691e-02 6.742896e-04 1.274398e-01 3.030326e-01 -1.144216e-01 1.713873e-03 3.239198e-01 < Total dipole moment: 34 1.790789e-01 -2.790904e-03 -1.710077e-02 1.799152e-01 4.551732e-01 -7.093773e-03 -4.346583e-02 4.572989e-01 < Total dipole moment: 35 9.164508e-02 -1.506773e-02 -1.162201e-02 9.359983e-02 2.329386e-01 -3.829835e-02 -2.954021e-02 2.379071e-01 < Total dipole moment: 36 1.402030e-01 -3.914022e-02 -1.362767e-02 1.462004e-01 3.563606e-01 -9.948455e-02 -3.463809e-02 3.716044e-01 < Total dipole moment: 37 1.453359e-01 -3.569085e-02 -1.533190e-02 1.504375e-01 3.694072e-01 -9.071710e-02 -3.896980e-02 3.823740e-01 < Total dipole moment: 38 -4.451460e-01 -1.409649e-01 -3.514387e-02 4.682533e-01 -1.131448e+00 -3.582971e-01 -8.932683e-02 1.190181e+00 < Total dipole moment: 39 7.262388e-01 7.826883e-02 -2.964243e-02 7.310454e-01 1.845915e+00 1.989396e-01 -7.534356e-02 1.858133e+00 < Total dipole moment: 40 5.195276e-01 -9.282268e-02 1.634395e-02 5.280077e-01 1.320508e+00 -2.359318e-01 4.154218e-02 1.342062e+00 < Total dipole moment: 41 -2.132184e-01 4.054536e-02 1.278241e-02 2.174153e-01 -5.419473e-01 1.030560e-01 3.248964e-02 5.526147e-01 < Total dipole moment: 42 2.561254e-01 -2.987329e-02 -9.212664e-03 2.580261e-01 6.510059e-01 -7.593033e-02 -2.341626e-02 6.558372e-01 < Total dipole moment: 43 7.577021e-02 -7.406365e-02 -3.108965e-02 1.104224e-01 1.925887e-01 -1.882511e-01 -7.902203e-02 2.806659e-01 < Total dipole moment: 44 1.088610e-01 -7.575004e-02 -3.302889e-02 1.366737e-01 2.766972e-01 -1.925374e-01 -8.395108e-02 3.473900e-01 < Total dipole moment: 45 -3.112810e-01 -1.411020e-01 -5.100982e-02 3.455541e-01 -7.911975e-01 -3.586457e-01 -1.296540e-01 8.783111e-01 < Total dipole moment: 46 4.592261e-01 8.133847e-03 -4.574851e-02 4.615709e-01 1.167237e+00 2.067418e-02 -1.162811e-01 1.173196e+00 < Total dipole moment: 47 -1.001315e-01 -2.236355e-02 -4.606676e-03 1.027019e-01 -2.545090e-01 -5.684248e-02 -1.170901e-02 2.610422e-01 < Total dipole moment: 48 3.155900e-01 -1.010527e-01 -1.010958e-03 3.313755e-01 8.021499e-01 -2.568505e-01 -2.569599e-03 8.422727e-01 < Total dipole moment: 49 2.031393e-01 -6.466809e-02 -2.579498e-02 2.147392e-01 5.163287e-01 -1.643699e-01 -6.556431e-02 5.458126e-01 > Total dipole moment: 0 6.897991e+00 -1.585790e-01 7.604333e-04 6.899814e+00 1.753295e+01 -4.030676e-01 1.932829e-03 1.753758e+01 > Total dipole moment: 1 8.211064e+00 -1.853922e-01 9.394598e-03 8.213162e+00 2.087045e+01 -4.712201e-01 2.387869e-02 2.087578e+01 > Total dipole moment: 2 6.899205e+00 -1.586037e-01 7.684115e-04 6.901027e+00 1.753603e+01 -4.031306e-01 1.953108e-03 1.754067e+01 > Total dipole moment: 3 8.121659e+00 -1.739176e-01 6.142819e-03 8.123524e+00 2.064320e+01 -4.420546e-01 1.561349e-02 2.064794e+01 > Total dipole moment: 4 7.983592e+00 -1.830273e-01 7.522027e-03 7.985693e+00 2.029227e+01 -4.652090e-01 1.911909e-02 2.029761e+01 > Total dipole moment: 5 6.898750e+00 -1.585930e-01 7.645952e-04 6.900573e+00 1.753488e+01 -4.031033e-01 1.943408e-03 1.753951e+01 > Total dipole moment: 6 7.230218e+00 -1.757321e-01 1.571573e-03 7.232353e+00 1.837738e+01 -4.466666e-01 3.994540e-03 1.838281e+01 > Total dipole moment: 7 7.043541e+00 -1.621117e-01 1.658159e-03 7.045407e+00 1.790290e+01 -4.120470e-01 4.214620e-03 1.790764e+01 > Total dipole moment: 8 6.969531e+00 -1.594057e-01 8.691473e-04 6.971353e+00 1.771478e+01 -4.051689e-01 2.209153e-03 1.771942e+01 > Total dipole moment: 9 7.265784e+00 -2.743651e-01 -3.177139e-02 7.271032e+00 1.846779e+01 -6.973667e-01 -8.075485e-02 1.848112e+01 > Total dipole moment: 10 6.915685e+00 -1.606860e-01 6.707283e-04 6.917552e+00 1.757792e+01 -4.084230e-01 1.704822e-03 1.758267e+01 > Total dipole moment: 11 6.899883e+00 -1.594936e-01 7.435674e-04 6.901726e+00 1.753776e+01 -4.053923e-01 1.889960e-03 1.754244e+01 > Total dipole moment: 12 7.060737e+00 4.959640e-02 2.654913e-02 7.060961e+00 1.794661e+01 1.260615e-01 6.748118e-02 1.794718e+01 > Total dipole moment: 13 7.023555e+00 -3.303939e-01 -2.053477e-03 7.031322e+00 1.785210e+01 -8.397777e-01 -5.219420e-03 1.787184e+01 > Total dipole moment: 14 7.135463e+00 -2.129192e-01 9.762028e-03 7.138645e+00 1.813654e+01 -5.411868e-01 2.481260e-02 1.814463e+01 > Total dipole moment: 15 6.898046e+00 -1.585617e-01 7.639126e-04 6.899868e+00 1.753309e+01 -4.030237e-01 1.941672e-03 1.753772e+01 > Total dipole moment: 16 7.959398e+00 -1.918797e-01 3.500695e-06 7.961710e+00 2.023077e+01 -4.877096e-01 8.897880e-06 2.023665e+01 > Total dipole moment: 17 6.981545e+00 -1.413251e-01 6.224445e-03 6.982979e+00 1.774532e+01 -3.592127e-01 1.582096e-02 1.774896e+01 > Total dipole moment: 18 7.074778e+00 -1.511616e-01 3.917415e-03 7.076394e+00 1.798230e+01 -3.842146e-01 9.957078e-03 1.798640e+01 > Total dipole moment: 19 6.898318e+00 -1.586113e-01 7.531444e-04 6.900141e+00 1.753378e+01 -4.031499e-01 1.914302e-03 1.753841e+01 > Total dipole moment: 20 6.898319e+00 -1.586054e-01 7.504413e-04 6.900142e+00 1.753378e+01 -4.031349e-01 1.907432e-03 1.753842e+01 > Total dipole moment: 21 7.008726e+00 -5.086481e-01 -1.566172e-02 7.027176e+00 1.781441e+01 -1.292855e+00 -3.980812e-02 1.786130e+01 > Total dipole moment: 22 6.898093e+00 -1.585881e-01 7.581169e-04 6.899916e+00 1.753321e+01 -4.030907e-01 1.926941e-03 1.753784e+01 > Total dipole moment: 23 6.898091e+00 -1.586032e-01 7.597936e-04 6.899914e+00 1.753320e+01 -4.031292e-01 1.931203e-03 1.753783e+01 > Total dipole moment: 24 6.898098e+00 -1.586079e-01 7.591959e-04 6.899921e+00 1.753322e+01 -4.031411e-01 1.929684e-03 1.753785e+01 > Total dipole moment: 25 6.898850e+00 -1.574012e-01 8.696127e-04 6.900645e+00 1.753513e+01 -4.000741e-01 2.210336e-03 1.753969e+01 > Total dipole moment: 26 7.070330e+00 1.679251e-01 3.313818e-02 7.072401e+00 1.797099e+01 4.268232e-01 8.422886e-02 1.797625e+01 > Total dipole moment: 27 6.901884e+00 -1.587262e-01 7.062662e-04 6.903709e+00 1.754284e+01 -4.034419e-01 1.795150e-03 1.754748e+01 > Total dipole moment: 28 6.898927e+00 -1.587461e-01 7.333602e-04 6.900753e+00 1.753533e+01 -4.034924e-01 1.864016e-03 1.753997e+01 > Total dipole moment: 29 6.899715e+00 -1.590000e-01 6.410753e-04 6.901547e+00 1.753733e+01 -4.041378e-01 1.629451e-03 1.754199e+01 > Total dipole moment: 30 7.061237e+00 -2.134776e-01 -1.817726e-02 7.064487e+00 1.794788e+01 -5.426061e-01 -4.620199e-02 1.795614e+01 > Total dipole moment: 31 6.205895e+00 -1.522350e-01 -5.086206e-03 6.207764e+00 1.577381e+01 -3.869428e-01 -1.292785e-02 1.577856e+01 > Total dipole moment: 32 6.215851e+00 -1.477519e-01 -4.312282e-03 6.217608e+00 1.579912e+01 -3.755479e-01 -1.096073e-02 1.580359e+01 > Total dipole moment: 33 6.296974e+00 -2.560711e-01 -3.988072e-02 6.302304e+00 1.600531e+01 -6.508680e-01 -1.013667e-01 1.601886e+01 > Total dipole moment: 34 6.307730e+00 -2.512578e-01 -3.811423e-02 6.312848e+00 1.603265e+01 -6.386338e-01 -9.687672e-02 1.604566e+01 > Total dipole moment: 35 6.301924e+00 -3.709922e-01 -8.124749e-03 6.312839e+00 1.601790e+01 -9.429684e-01 -2.065106e-02 1.604564e+01 > Total dipole moment: 36 6.159384e+00 -4.737271e-01 -1.246560e-02 6.177587e+00 1.565560e+01 -1.204094e+00 -3.168439e-02 1.570186e+01 > Total dipole moment: 37 6.232990e+00 1.108197e-01 3.007016e-02 6.234048e+00 1.584268e+01 2.816757e-01 7.643075e-02 1.584537e+01 > Total dipole moment: 38 6.229817e+00 1.833595e-01 3.574770e-02 6.232617e+00 1.583462e+01 4.660535e-01 9.086161e-02 1.584174e+01 > Total dipole moment: 39 6.777659e+00 -1.504873e-01 -8.348987e-04 6.779330e+00 1.722709e+01 -3.825006e-01 -2.122101e-03 1.723134e+01 > Total dipole moment: 40 6.896501e+00 -1.683822e-01 -4.355858e-05 6.898556e+00 1.752916e+01 -4.279850e-01 -1.107149e-04 1.753438e+01 > Total dipole moment: 41 6.864976e+00 -1.605634e-01 -1.676227e-03 6.866854e+00 1.744903e+01 -4.081115e-01 -4.260545e-03 1.745380e+01 > Total dipole moment: 42 6.643321e+00 -1.386812e-01 -7.400903e-03 6.644773e+00 1.688564e+01 -3.524924e-01 -1.881122e-02 1.688933e+01 > Total dipole moment: 43 7.491469e+00 -1.695606e-01 2.958450e-03 7.493388e+00 1.904142e+01 -4.309801e-01 7.519632e-03 1.904630e+01 > Total dipole moment: 44 7.322405e+00 -1.683573e-01 1.558367e-03 7.324340e+00 1.861170e+01 -4.279216e-01 3.960975e-03 1.861662e+01 > Total dipole moment: 45 7.319832e+00 -1.559736e-01 -7.145766e-04 7.321493e+00 1.860516e+01 -3.964454e-01 -1.816273e-03 1.860938e+01 > Total dipole moment: 46 6.390636e+00 -1.574558e-01 -5.426222e-03 6.392578e+00 1.624338e+01 -4.002128e-01 -1.379208e-02 1.624832e+01 > Total dipole moment: 47 6.451971e+00 -2.581995e-01 -3.959563e-02 6.457257e+00 1.639928e+01 -6.562779e-01 -1.006421e-01 1.641271e+01 > Total dipole moment: 48 6.308587e+00 -4.941071e-01 -1.437738e-02 6.327924e+00 1.603483e+01 -1.255895e+00 -3.654367e-02 1.608398e+01 > Total dipole moment: 49 6.370958e+00 2.209746e-01 3.851876e-02 6.374905e+00 1.619336e+01 5.616614e-01 9.790494e-02 1.620340e+01 < Electronic dipole moment: 0 1.574628e-01 -1.556695e-02 4.972981e-03 1.583086e-01 4.002306e-01 -3.956724e-02 1.264006e-02 4.023803e-01 < Electronic dipole moment: 1 2.561536e-01 -7.468054e-03 1.674329e-02 2.568088e-01 6.510777e-01 -1.898190e-02 4.255721e-02 6.527431e-01 < Electronic dipole moment: 2 1.708181e-01 -1.814569e-02 5.077736e-03 1.718542e-01 4.341764e-01 -4.612175e-02 1.290632e-02 4.368100e-01 < Electronic dipole moment: 3 2.845786e-01 -7.994757e-03 1.489998e-02 2.850806e-01 7.233269e-01 -2.032065e-02 3.787197e-02 7.246027e-01 < Electronic dipole moment: 4 2.026871e-01 -1.826632e-02 3.401685e-03 2.035369e-01 5.151793e-01 -4.642837e-02 8.646224e-03 5.173394e-01 < Electronic dipole moment: 5 2.286770e-01 -3.113232e-02 -4.889525e-03 2.308383e-01 5.812392e-01 -7.913048e-02 -1.242794e-02 5.867326e-01 < Electronic dipole moment: 6 2.471172e-01 -2.948232e-02 -5.153357e-03 2.489230e-01 6.281094e-01 -7.493661e-02 -1.309853e-02 6.326993e-01 < Electronic dipole moment: 7 -1.531861e-01 -7.709579e-03 1.414003e-02 1.540304e-01 -3.893603e-01 -1.959580e-02 3.594037e-02 3.915063e-01 < Electronic dipole moment: 8 5.793692e-01 -5.298735e-03 1.981487e-02 5.797321e-01 1.472610e+00 -1.346804e-02 5.036437e-02 1.473532e+00 < Electronic dipole moment: 9 -9.440138e-02 -1.001732e-02 1.267318e-02 9.577357e-02 -2.399444e-01 -2.546148e-02 3.221201e-02 2.434322e-01 < Electronic dipole moment: 10 -1.664117e-02 1.187665e-02 1.450537e-02 2.506769e-02 -4.229764e-02 3.018744e-02 3.686898e-02 6.371573e-02 < Electronic dipole moment: 11 5.217167e-01 5.160323e-03 1.395901e-02 5.219289e-01 1.326072e+00 1.311623e-02 3.548028e-02 1.326611e+00 < Electronic dipole moment: 12 4.996271e-01 -6.726260e-03 1.583910e-02 4.999233e-01 1.269926e+00 -1.709645e-02 4.025899e-02 1.270679e+00 < Electronic dipole moment: 13 2.886117e-01 -4.293525e-02 1.453528e-02 2.921496e-01 7.335778e-01 -1.091306e-01 3.694501e-02 7.425704e-01 < Electronic dipole moment: 14 -1.168356e-01 -9.846603e-02 -1.349025e-02 1.533887e-01 -2.969665e-01 -2.502757e-01 -3.428881e-02 3.898753e-01 < Electronic dipole moment: 15 7.115990e-01 6.689783e-02 -1.060937e-02 7.148153e-01 1.808704e+00 1.700374e-01 -2.696633e-02 1.816880e+00 < Electronic dipole moment: 16 2.854703e-01 -2.248026e-02 1.967275e-02 2.870290e-01 7.255932e-01 -5.713913e-02 5.000315e-02 7.295551e-01 < Electronic dipole moment: 17 1.914653e-01 7.412732e-03 1.848539e-02 1.924983e-01 4.866563e-01 1.884129e-02 4.698518e-02 4.892820e-01 < Electronic dipole moment: 18 3.768303e-01 8.240224e-04 1.016516e-02 3.769683e-01 9.578074e-01 2.094456e-03 2.583726e-02 9.581581e-01 < Electronic dipole moment: 19 1.267915e-02 2.869146e-02 1.937750e-02 3.687070e-02 3.222720e-02 7.292643e-02 4.925270e-02 9.371598e-02 < Electronic dipole moment: 20 3.852866e-01 -2.908880e-02 1.579709e-02 3.867059e-01 9.793010e-01 -7.393636e-02 4.015220e-02 9.829086e-01 < Electronic dipole moment: 21 1.478978e-02 -4.399727e-02 9.504209e-03 4.737961e-02 3.759189e-02 -1.118299e-01 2.415729e-02 1.204270e-01 < Electronic dipole moment: 22 6.787831e-02 3.261263e-03 -1.027029e-02 6.872831e-02 1.725295e-01 8.289307e-03 -2.610447e-02 1.746900e-01 < Electronic dipole moment: 23 7.601677e-02 -4.122957e-02 8.527698e-03 8.689734e-02 1.932154e-01 -1.047951e-01 2.167525e-02 2.208711e-01 < Electronic dipole moment: 24 1.220504e-01 1.638084e-04 -9.757463e-03 1.224400e-01 3.102213e-01 4.163594e-04 -2.480100e-02 3.112114e-01 < Electronic dipole moment: 25 1.387051e-01 -2.312962e-02 5.076227e-05 1.406204e-01 3.525533e-01 -5.878965e-02 1.290249e-04 3.574214e-01 < Electronic dipole moment: 26 -2.724762e-01 -2.615671e-02 -3.657006e-03 2.737532e-01 -6.925655e-01 -6.648373e-02 -9.295184e-03 6.958114e-01 < Electronic dipole moment: 27 3.127280e-01 -3.132514e-02 7.868763e-03 3.143914e-01 7.948754e-01 -7.962057e-02 2.000041e-02 7.991035e-01 < Electronic dipole moment: 28 -1.603510e-01 -3.578259e-02 1.910197e-03 1.643060e-01 -4.075716e-01 -9.095029e-02 4.855237e-03 4.176244e-01 < Electronic dipole moment: 29 -1.829966e-01 1.365169e-02 1.371241e-02 1.840167e-01 -4.651311e-01 3.469914e-02 3.485347e-02 4.677240e-01 < Electronic dipole moment: 30 2.282753e-01 3.438830e-02 8.266982e-03 2.309989e-01 5.802180e-01 8.740637e-02 2.101258e-02 5.871408e-01 < Electronic dipole moment: 31 4.300311e-01 -5.713565e-04 5.746278e-03 4.300698e-01 1.093030e+00 -1.452244e-03 1.460558e-02 1.093129e+00 < Electronic dipole moment: 32 2.469719e-01 -2.530770e-02 6.344035e-03 2.483462e-01 6.277401e-01 -6.432578e-02 1.612493e-02 6.312333e-01 < Electronic dipole moment: 33 1.469091e-01 -3.368132e-02 1.481869e-02 1.514474e-01 3.734057e-01 -8.560940e-02 3.766536e-02 3.849409e-01 < Electronic dipole moment: 34 2.067658e-01 8.544679e-03 -2.956369e-03 2.069634e-01 5.255464e-01 2.171841e-02 -7.514341e-03 5.260486e-01 < Electronic dipole moment: 35 1.193320e-01 -3.732143e-03 2.522391e-03 1.194170e-01 3.033117e-01 -9.486163e-03 6.411280e-03 3.035278e-01 < Electronic dipole moment: 36 1.678899e-01 -2.780464e-02 5.167314e-04 1.701775e-01 4.267337e-01 -7.067236e-02 1.313400e-03 4.325482e-01 < Electronic dipole moment: 37 1.730229e-01 -2.435526e-02 -1.187495e-03 1.747326e-01 4.397803e-01 -6.190492e-02 -3.018311e-03 4.441262e-01 < Electronic dipole moment: 38 -4.174591e-01 -1.296293e-01 -2.099947e-02 4.376263e-01 -1.061075e+00 -3.294849e-01 -5.337534e-02 1.112335e+00 < Electronic dipole moment: 39 7.539257e-01 8.960441e-02 -1.549803e-02 7.593899e-01 1.916288e+00 2.277517e-01 -3.939208e-02 1.930177e+00 < Electronic dipole moment: 40 5.472145e-01 -8.148709e-02 3.048835e-02 5.540879e-01 1.390881e+00 -2.071196e-01 7.749367e-02 1.408351e+00 < Electronic dipole moment: 41 -1.855315e-01 5.188094e-02 2.692681e-02 1.945216e-01 -4.715742e-01 1.318682e-01 6.844113e-02 4.944246e-01 < Electronic dipole moment: 42 2.838123e-01 -1.853770e-02 4.931737e-03 2.844598e-01 7.213790e-01 -4.711815e-02 1.253523e-02 7.230248e-01 < Electronic dipole moment: 43 1.034571e-01 -6.272807e-02 -1.694525e-02 1.221693e-01 2.629618e-01 -1.594389e-01 -4.307054e-02 3.105234e-01 < Electronic dipole moment: 44 1.365480e-01 -6.441445e-02 -1.888449e-02 1.521552e-01 3.470704e-01 -1.637252e-01 -4.799959e-02 3.867399e-01 < Electronic dipole moment: 45 -2.835941e-01 -1.297665e-01 -3.686541e-02 3.140446e-01 -7.208244e-01 -3.298335e-01 -9.370256e-02 7.982219e-01 < Electronic dipole moment: 46 4.869130e-01 1.946943e-02 -3.160411e-02 4.883259e-01 1.237610e+00 4.948637e-02 -8.032965e-02 1.241201e+00 < Electronic dipole moment: 47 -7.244462e-02 -1.102797e-02 9.537725e-03 7.389727e-02 -1.841359e-01 -2.803030e-02 2.424248e-02 1.878282e-01 < Electronic dipole moment: 48 3.432769e-01 -8.971716e-02 1.313344e-02 3.550503e-01 8.725230e-01 -2.280383e-01 3.338189e-02 9.024479e-01 < Electronic dipole moment: 49 2.308262e-01 -5.333250e-02 -1.165058e-02 2.371936e-01 5.867018e-01 -1.355577e-01 -2.961282e-02 6.028862e-01 > Electronic dipole moment: 0 6.925678e+00 -1.472434e-01 1.490483e-02 6.927259e+00 1.760332e+01 -3.742554e-01 3.788432e-02 1.760734e+01 > Electronic dipole moment: 1 8.238751e+00 -1.740566e-01 2.353900e-02 8.240623e+00 2.094082e+01 -4.424079e-01 5.983018e-02 2.094558e+01 > Electronic dipole moment: 2 6.926891e+00 -1.472682e-01 1.491281e-02 6.928473e+00 1.760641e+01 -3.743184e-01 3.790460e-02 1.761042e+01 > Electronic dipole moment: 3 8.149346e+00 -1.625820e-01 2.028722e-02 8.150993e+00 2.071358e+01 -4.132424e-01 5.156498e-02 2.071776e+01 > Electronic dipole moment: 4 8.011278e+00 -1.716917e-01 2.166643e-02 8.013147e+00 2.036264e+01 -4.363969e-01 5.507058e-02 2.036739e+01 > Electronic dipole moment: 5 6.926437e+00 -1.472574e-01 1.490900e-02 6.928018e+00 1.760525e+01 -3.742911e-01 3.789490e-02 1.760927e+01 > Electronic dipole moment: 6 7.257904e+00 -1.643965e-01 1.571597e-02 7.259783e+00 1.844776e+01 -4.178544e-01 3.994603e-02 1.845253e+01 > Electronic dipole moment: 7 7.071228e+00 -1.507761e-01 1.580256e-02 7.072853e+00 1.797327e+01 -3.832348e-01 4.016611e-02 1.797740e+01 > Electronic dipole moment: 8 6.997218e+00 -1.480701e-01 1.501355e-02 6.998800e+00 1.778516e+01 -3.763567e-01 3.816064e-02 1.778918e+01 > Electronic dipole moment: 9 7.293471e+00 -2.630295e-01 -1.762699e-02 7.298234e+00 1.853816e+01 -6.685545e-01 -4.480336e-02 1.855026e+01 > Electronic dipole moment: 10 6.943372e+00 -1.493504e-01 1.481513e-02 6.944994e+00 1.764830e+01 -3.796109e-01 3.765631e-02 1.765242e+01 > Electronic dipole moment: 11 6.927570e+00 -1.481580e-01 1.488797e-02 6.929170e+00 1.760813e+01 -3.765801e-01 3.784145e-02 1.761220e+01 > Electronic dipole moment: 12 7.088424e+00 6.093199e-02 4.069354e-02 7.088803e+00 1.801698e+01 1.548737e-01 1.034327e-01 1.801794e+01 > Electronic dipole moment: 13 7.051242e+00 -3.190583e-01 1.209092e-02 7.058467e+00 1.792247e+01 -8.109655e-01 3.073207e-02 1.794084e+01 > Electronic dipole moment: 14 7.163149e+00 -2.015836e-01 2.390643e-02 7.166025e+00 1.820691e+01 -5.123746e-01 6.076409e-02 1.821422e+01 > Electronic dipole moment: 15 6.925732e+00 -1.472261e-01 1.490831e-02 6.927313e+00 1.760346e+01 -3.742115e-01 3.789316e-02 1.760748e+01 > Electronic dipole moment: 16 7.987085e+00 -1.805441e-01 1.414790e-02 7.989137e+00 2.030115e+01 -4.588974e-01 3.596039e-02 2.030637e+01 > Electronic dipole moment: 17 7.009232e+00 -1.299895e-01 2.036885e-02 7.010467e+00 1.781570e+01 -3.304005e-01 5.177245e-02 1.781883e+01 > Electronic dipole moment: 18 7.102465e+00 -1.398261e-01 1.806182e-02 7.103864e+00 1.805267e+01 -3.554024e-01 4.590857e-02 1.805622e+01 > Electronic dipole moment: 19 6.926004e+00 -1.472758e-01 1.489755e-02 6.927586e+00 1.760415e+01 -3.743377e-01 3.786579e-02 1.760817e+01 > Electronic dipole moment: 20 6.926006e+00 -1.472698e-01 1.489484e-02 6.927588e+00 1.760415e+01 -3.743227e-01 3.785892e-02 1.760817e+01 > Electronic dipole moment: 21 7.036413e+00 -4.973125e-01 -1.517316e-03 7.053965e+00 1.788478e+01 -1.264043e+00 -3.856634e-03 1.792939e+01 > Electronic dipole moment: 22 6.925780e+00 -1.472525e-01 1.490252e-02 6.927361e+00 1.760358e+01 -3.742785e-01 3.787843e-02 1.760760e+01 > Electronic dipole moment: 23 6.925777e+00 -1.472676e-01 1.490419e-02 6.927359e+00 1.760357e+01 -3.743170e-01 3.788269e-02 1.760759e+01 > Electronic dipole moment: 24 6.925785e+00 -1.472723e-01 1.490360e-02 6.927367e+00 1.760359e+01 -3.743290e-01 3.788117e-02 1.760761e+01 > Electronic dipole moment: 25 6.926537e+00 -1.460656e-01 1.501401e-02 6.928093e+00 1.760550e+01 -3.712619e-01 3.816182e-02 1.760946e+01 > Electronic dipole moment: 26 7.098017e+00 1.792607e-01 4.728258e-02 7.100437e+00 1.804136e+01 4.556354e-01 1.201804e-01 1.804752e+01 > Electronic dipole moment: 27 6.929571e+00 -1.473906e-01 1.485067e-02 6.931154e+00 1.761322e+01 -3.746297e-01 3.774664e-02 1.761724e+01 > Electronic dipole moment: 28 6.926614e+00 -1.474105e-01 1.487776e-02 6.928198e+00 1.760570e+01 -3.746802e-01 3.781550e-02 1.760973e+01 > Electronic dipole moment: 29 6.927402e+00 -1.476644e-01 1.478548e-02 6.928992e+00 1.760770e+01 -3.753256e-01 3.758094e-02 1.761174e+01 > Electronic dipole moment: 30 7.088924e+00 -2.021420e-01 -4.032855e-03 7.091807e+00 1.801825e+01 -5.137939e-01 -1.025050e-02 1.802558e+01 > Electronic dipole moment: 31 6.233582e+00 -1.408994e-01 9.058196e-03 6.235180e+00 1.584419e+01 -3.581306e-01 2.302364e-02 1.584825e+01 > Electronic dipole moment: 32 6.243537e+00 -1.364163e-01 9.832119e-03 6.245035e+00 1.586949e+01 -3.467357e-01 2.499076e-02 1.587330e+01 > Electronic dipole moment: 33 6.324661e+00 -2.447356e-01 -2.573632e-02 6.329446e+00 1.607569e+01 -6.220559e-01 -6.541522e-02 1.608785e+01 > Electronic dipole moment: 34 6.335417e+00 -2.399223e-01 -2.396983e-02 6.340004e+00 1.610303e+01 -6.098217e-01 -6.092523e-02 1.611469e+01 > Electronic dipole moment: 35 6.329610e+00 -3.596567e-01 6.019652e-03 6.339823e+00 1.608827e+01 -9.141562e-01 1.530043e-02 1.611423e+01 > Electronic dipole moment: 36 6.187071e+00 -4.623915e-01 1.678806e-03 6.204326e+00 1.572597e+01 -1.175282e+00 4.267100e-03 1.576983e+01 > Electronic dipole moment: 37 6.260677e+00 1.221553e-01 4.421456e-02 6.262025e+00 1.591306e+01 3.104878e-01 1.123822e-01 1.591648e+01 > Electronic dipole moment: 38 6.257503e+00 1.946951e-01 4.989210e-02 6.260730e+00 1.590499e+01 4.948656e-01 1.268131e-01 1.591319e+01 > Electronic dipole moment: 39 6.805346e+00 -1.391517e-01 1.330950e-02 6.806782e+00 1.729747e+01 -3.536884e-01 3.382939e-02 1.730112e+01 > Electronic dipole moment: 40 6.924188e+00 -1.570466e-01 1.410084e-02 6.925983e+00 1.759953e+01 -3.991728e-01 3.584077e-02 1.760410e+01 > Electronic dipole moment: 41 6.892663e+00 -1.492278e-01 1.246817e-02 6.894290e+00 1.751941e+01 -3.792993e-01 3.169094e-02 1.752354e+01 > Electronic dipole moment: 42 6.671008e+00 -1.273456e-01 6.743499e-03 6.672227e+00 1.695602e+01 -3.236802e-01 1.714027e-02 1.695911e+01 > Electronic dipole moment: 43 7.519156e+00 -1.582250e-01 1.710285e-02 7.520840e+00 1.911179e+01 -4.021679e-01 4.347112e-02 1.911607e+01 > Electronic dipole moment: 44 7.350092e+00 -1.570217e-01 1.570277e-02 7.351786e+00 1.868207e+01 -3.991094e-01 3.991246e-02 1.868638e+01 > Electronic dipole moment: 45 7.347519e+00 -1.446380e-01 1.342982e-02 7.348955e+00 1.867553e+01 -3.676332e-01 3.413522e-02 1.867918e+01 > Electronic dipole moment: 46 6.418323e+00 -1.461202e-01 8.718179e-03 6.419992e+00 1.631375e+01 -3.714006e-01 2.215941e-02 1.631800e+01 > Electronic dipole moment: 47 6.479658e+00 -2.468640e-01 -2.545123e-02 6.484409e+00 1.646965e+01 -6.274657e-01 -6.469058e-02 1.648173e+01 > Electronic dipole moment: 48 6.336274e+00 -4.827715e-01 -2.329834e-04 6.354639e+00 1.610521e+01 -1.227083e+00 -5.921850e-04 1.615189e+01 > Electronic dipole moment: 49 6.398645e+00 2.323101e-01 5.266316e-02 6.403077e+00 1.626374e+01 5.904736e-01 1.338564e-01 1.627500e+01 < Transition dipole moment: 0 -> 1 1.816002e-02 2.201292e-02 6.006687e-01 6.013462e-01 4.615817e-02 5.595129e-02 1.526748e+00 1.528470e+00 < Transition dipole moment: 0 -> 2 7.633253e-02 6.006544e-01 -1.887082e-02 6.057792e-01 1.940180e-01 1.526711e+00 -4.796486e-02 1.539737e+00 < Transition dipole moment: 0 -> 3 -4.760309e-03 -9.783772e-03 1.725650e-03 1.101638e-02 -1.209950e-02 -2.486787e-02 4.386165e-03 2.800085e-02 < Transition dipole moment: 0 -> 4 -1.355815e-03 3.713544e-02 -9.550730e-03 3.836790e-02 -3.446139e-03 9.438889e-02 -2.427554e-02 9.752149e-02 < Transition dipole moment: 0 -> 5 7.519027e-01 -6.411535e-02 -6.697046e-03 7.546611e-01 1.911147e+00 -1.629650e-01 -1.702220e-02 1.918158e+00 < Transition dipole moment: 0 -> 6 7.851075e-02 5.781276e-03 8.781135e-03 7.921155e-02 1.995545e-01 1.469454e-02 2.231942e-02 2.013357e-01 < Transition dipole moment: 0 -> 7 -1.421625e-03 -1.832990e-02 3.370881e-02 3.839649e-02 -3.613412e-03 -4.658996e-02 8.567927e-02 9.759415e-02 < Transition dipole moment: 0 -> 8 -1.173251e-03 -2.691986e-03 7.392701e-04 3.028172e-03 -2.982107e-03 -6.842348e-03 1.879038e-03 7.696848e-03 < Transition dipole moment: 0 -> 9 5.741234e-02 1.524906e-01 9.031831e-03 1.631904e-01 1.459276e-01 3.875924e-01 2.295663e-02 4.147888e-01 < Transition dipole moment: 0 -> 10 -3.602896e-02 -4.418831e-02 -1.144680e-01 1.278813e-01 -9.157649e-02 -1.123155e-01 -2.909487e-01 3.250418e-01 < Transition dipole moment: 0 -> 11 1.215621e-01 5.922387e-01 -5.955192e-02 6.075117e-01 3.089802e-01 1.505321e+00 -1.513659e-01 1.544141e+00 < Transition dipole moment: 0 -> 12 -1.172043e-02 -7.571266e-02 -7.308069e-01 7.348119e-01 -2.979036e-02 -1.924424e-01 -1.857526e+00 1.867706e+00 < Transition dipole moment: 0 -> 13 -6.572708e-01 -5.325660e-02 -3.157722e-02 6.601805e-01 -1.670616e+00 -1.353648e-01 -8.026131e-02 1.678012e+00 < Transition dipole moment: 0 -> 14 3.040647e-01 1.297747e-02 -4.508307e-02 3.076625e-01 7.728554e-01 3.298544e-02 -1.145897e-01 7.820002e-01 < Transition dipole moment: 0 -> 15 3.626951e-02 1.738186e-02 2.508315e-02 4.740012e-02 9.218793e-02 4.418030e-02 6.375503e-02 1.204791e-01 < Transition dipole moment: 0 -> 16 -5.637971e-02 3.237301e-02 -9.621118e-03 6.572099e-02 -1.433030e-01 8.228400e-02 -2.445445e-02 1.670461e-01 < Transition dipole moment: 0 -> 17 1.966879e-01 -1.011647e-02 3.542303e-03 1.969798e-01 4.999310e-01 -2.571350e-02 9.003639e-03 5.006728e-01 < Transition dipole moment: 0 -> 18 5.030278e-02 -4.389963e-02 -8.853060e-01 8.878199e-01 1.278569e-01 -1.115817e-01 -2.250224e+00 2.256614e+00 < Transition dipole moment: 0 -> 19 1.373652e-01 1.025575e-02 -4.272912e-02 1.442226e-01 3.491477e-01 2.606753e-02 -1.086066e-01 3.665774e-01 < Transition dipole moment: 0 -> 20 1.833845e-01 -9.572945e-01 6.564648e-02 9.769094e-01 4.661171e-01 -2.433200e+00 1.668567e-01 2.483057e+00 < Transition dipole moment: 0 -> 21 -1.219875e-02 8.049629e-03 4.249221e-03 1.522044e-02 -3.100613e-02 2.046012e-02 1.080045e-02 3.868652e-02 < Transition dipole moment: 0 -> 22 -3.536283e-02 9.601016e-05 7.548296e-03 3.615958e-02 -8.988336e-02 2.440335e-04 1.918586e-02 9.190851e-02 < Transition dipole moment: 0 -> 23 5.463187e-03 -5.923888e-02 8.626587e-01 8.647075e-01 1.388604e-02 -1.505702e-01 2.192660e+00 2.197868e+00 < Transition dipole moment: 0 -> 24 4.299134e-02 8.143660e-01 9.296786e-02 8.207821e-01 1.092731e-01 2.069912e+00 2.363008e-01 2.086221e+00 < Transition dipole moment: 0 -> 25 8.066258e-01 1.988667e-01 2.930515e-03 8.307838e-01 2.050239e+00 5.054687e-01 7.448628e-03 2.111642e+00 < Transition dipole moment: 0 -> 26 -1.914500e-02 7.024923e-02 -1.378324e-01 1.558822e-01 -4.866173e-02 1.785558e-01 -3.503352e-01 3.962131e-01 < Transition dipole moment: 0 -> 27 2.257493e-02 -8.859571e-02 1.346011e-01 1.627154e-01 5.737976e-02 -2.251879e-01 3.421220e-01 4.135813e-01 < Transition dipole moment: 0 -> 28 -9.458500e-02 3.175079e-01 4.293678e-01 5.423231e-01 -2.404111e-01 8.070248e-01 1.091344e+00 1.378448e+00 < Transition dipole moment: 0 -> 29 2.688823e-02 -9.961667e-02 6.733013e-01 6.811615e-01 6.834307e-02 -2.532004e-01 1.711361e+00 1.731340e+00 < Transition dipole moment: 0 -> 30 1.644205e-01 -7.693755e-01 7.793242e-02 7.905987e-01 4.179154e-01 -1.955558e+00 1.980845e-01 2.009502e+00 < Transition dipole moment: 0 -> 31 -9.062219e-03 -4.478920e-02 -2.130906e-01 2.179354e-01 -2.303387e-02 -1.138428e-01 -5.416225e-01 5.539365e-01 < Transition dipole moment: 0 -> 32 7.482343e-02 -1.862845e-02 -1.155606e-02 7.796863e-02 1.901822e-01 -4.734880e-02 -2.937259e-02 1.981765e-01 < Transition dipole moment: 0 -> 33 -7.056017e-03 3.621854e-03 2.353980e-03 8.273236e-03 -1.793461e-02 9.205837e-03 5.983223e-03 2.102847e-02 < Transition dipole moment: 0 -> 34 -1.683991e-03 2.554481e-03 2.367630e-03 3.868704e-03 -4.280280e-03 6.492844e-03 6.017917e-03 9.833267e-03 < Transition dipole moment: 0 -> 35 9.954716e-01 -1.821557e-02 -4.649152e-03 9.956491e-01 2.530237e+00 -4.629936e-02 -1.181697e-02 2.530688e+00 < Transition dipole moment: 0 -> 36 -8.461485e-03 -5.894984e-03 -3.490078e-03 1.088707e-02 -2.150695e-02 -1.498356e-02 -8.870895e-03 2.767217e-02 < Transition dipole moment: 0 -> 37 1.747083e-01 3.035987e-02 6.970318e-03 1.774635e-01 4.440644e-01 7.716711e-02 1.771678e-02 4.510674e-01 < Transition dipole moment: 0 -> 38 -1.376540e-02 2.117361e-02 2.287825e-01 2.301722e-01 -3.498816e-02 5.381796e-02 5.815072e-01 5.850395e-01 < Transition dipole moment: 0 -> 39 6.320460e-03 1.647900e-02 -2.052918e-01 2.060491e-01 1.606501e-02 4.188545e-02 -5.217998e-01 5.237247e-01 < Transition dipole moment: 0 -> 40 1.163611e-02 -5.958236e-02 -2.679928e-02 6.636006e-02 2.957605e-02 -1.514433e-01 -6.811699e-02 1.686705e-01 < Transition dipole moment: 0 -> 41 -3.803020e-02 3.269466e-01 -1.427425e-02 3.294603e-01 -9.666314e-02 8.310155e-01 -3.628154e-02 8.374048e-01 < Transition dipole moment: 0 -> 42 6.199524e-02 5.626028e-03 3.523620e-03 6.234964e-02 1.575762e-01 1.429994e-02 8.956150e-03 1.584770e-01 < Transition dipole moment: 0 -> 43 7.485521e-01 4.779958e-03 3.681053e-03 7.485764e-01 1.902630e+00 1.214944e-02 9.356305e-03 1.902692e+00 < Transition dipole moment: 0 -> 44 5.870452e-02 3.712041e-03 1.107456e-03 5.883219e-02 1.492120e-01 9.435068e-03 2.814873e-03 1.495365e-01 < Transition dipole moment: 0 -> 45 8.886961e-03 -2.111698e-03 -1.481154e-02 1.740169e-02 2.258841e-02 -5.367402e-03 -3.764718e-02 4.423070e-02 < Transition dipole moment: 0 -> 46 7.720233e-03 -1.588283e-03 -5.974635e-02 6.026401e-02 1.962288e-02 -4.037014e-03 -1.518601e-01 1.531759e-01 < Transition dipole moment: 0 -> 47 3.807372e-03 6.885691e-03 2.101261e-02 2.243744e-02 9.677377e-03 1.750168e-02 5.340874e-02 5.703029e-02 < Transition dipole moment: 0 -> 48 1.949550e-02 -5.988391e-02 7.544402e-04 6.298196e-02 4.955263e-02 -1.522098e-01 1.917596e-03 1.600842e-01 < Transition dipole moment: 0 -> 49 9.910273e-02 9.947454e-03 3.077606e-03 9.964825e-02 2.518941e-01 2.528391e-02 7.822497e-03 2.532806e-01 < Transition dipole moment: 1 -> 2 7.490420e-04 6.052664e-05 1.267102e-04 7.620911e-04 1.903875e-03 1.538434e-04 3.220653e-04 1.937043e-03 < Transition dipole moment: 1 -> 3 1.064107e-02 1.248118e-03 1.132455e-04 1.071462e-02 2.704691e-02 3.172399e-03 2.878413e-04 2.723384e-02 < Transition dipole moment: 1 -> 4 8.775697e-04 -2.514649e-05 3.522403e-05 8.786363e-04 2.230560e-03 -6.391601e-05 8.953058e-05 2.233271e-03 < Transition dipole moment: 1 -> 5 -6.146617e-04 -9.070547e-05 -3.638291e-05 6.223826e-04 -1.562314e-03 -2.305504e-04 -9.247614e-05 1.581939e-03 < Transition dipole moment: 1 -> 6 1.120008e-03 2.033648e-04 1.292060e-04 1.145631e-03 2.846777e-03 5.169018e-04 3.284089e-04 2.911903e-03 < Transition dipole moment: 1 -> 7 3.055369e-02 9.073662e-03 1.489555e-03 3.190733e-02 7.765974e-02 2.306295e-02 3.786071e-03 8.110037e-02 < Transition dipole moment: 1 -> 8 -1.776102e-02 5.447186e-03 -3.904459e-03 1.898342e-02 -4.514401e-02 1.384537e-02 -9.924146e-03 4.825106e-02 < Transition dipole moment: 1 -> 9 9.079341e-03 1.226015e-04 3.024853e-04 9.085206e-03 2.307739e-02 3.116220e-04 7.688410e-04 2.309229e-02 < Transition dipole moment: 1 -> 10 -4.960371e-02 -4.778249e-03 -1.851634e-04 4.983366e-02 -1.260801e-01 -1.214510e-02 -4.706386e-04 1.266646e-01 < Transition dipole moment: 1 -> 11 -2.488060e-03 1.249688e-04 3.918023e-05 2.491504e-03 -6.324018e-03 3.176390e-04 9.958623e-05 6.332773e-03 < Transition dipole moment: 1 -> 12 1.866434e-02 -1.842801e-03 6.540544e-05 1.875521e-02 4.744003e-02 -4.683934e-03 1.662441e-04 4.767099e-02 < Transition dipole moment: 1 -> 13 -1.189843e-02 -2.989250e-03 -4.789224e-04 1.227752e-02 -3.024279e-02 -7.597917e-03 -1.217299e-03 3.120635e-02 < Transition dipole moment: 1 -> 14 -1.818624e-02 -2.655836e-03 -7.828389e-04 1.839580e-02 -4.622482e-02 -6.750463e-03 -1.989778e-03 4.675748e-02 < Transition dipole moment: 1 -> 15 7.375464e-03 1.271044e-03 -7.552047e-04 7.522191e-03 1.874656e-02 3.230671e-03 -1.919539e-03 1.911951e-02 < Transition dipole moment: 1 -> 16 1.767234e-03 4.004179e-05 -2.164631e-04 1.780892e-03 4.491862e-03 1.017761e-04 -5.501945e-04 4.526577e-03 < Transition dipole moment: 1 -> 17 2.397797e-03 2.908779e-04 -2.188135e-04 2.425267e-03 6.094593e-03 7.393380e-04 -5.561685e-04 6.164415e-03 < Transition dipole moment: 1 -> 18 1.525844e-02 2.043819e-04 -8.131542e-05 1.526002e-02 3.878309e-02 5.194871e-04 -2.066832e-04 3.878712e-02 < Transition dipole moment: 1 -> 19 -7.327696e-04 -3.369217e-04 -4.543301e-04 9.256800e-04 -1.862515e-03 -8.563696e-04 -1.154792e-03 2.352844e-03 < Transition dipole moment: 1 -> 20 -8.030884e-04 -1.744098e-04 2.783985e-05 8.222803e-04 -2.041248e-03 -4.433055e-04 7.076185e-05 2.090028e-03 < Transition dipole moment: 1 -> 21 -3.650619e-03 -2.004901e-04 -2.915793e-05 3.656236e-03 -9.278949e-03 -5.095951e-04 -7.411207e-05 9.293227e-03 < Transition dipole moment: 1 -> 22 -8.247833e-04 2.167607e-07 -2.243725e-05 8.250885e-04 -2.096390e-03 5.509508e-07 -5.702980e-05 2.097166e-03 < Transition dipole moment: 1 -> 23 -1.133720e-02 -1.608521e-03 -3.600911e-04 1.145640e-02 -2.881628e-02 -4.088454e-03 -9.152605e-04 2.911926e-02 < Transition dipole moment: 1 -> 24 -1.419511e-03 -1.883529e-06 -1.250269e-04 1.425007e-03 -3.608037e-03 -4.787455e-06 -3.177868e-04 3.622008e-03 < Transition dipole moment: 1 -> 25 -1.614966e-04 1.989314e-04 1.073473e-04 2.778098e-04 -4.104836e-04 5.056332e-04 2.728498e-04 7.061223e-04 < Transition dipole moment: 1 -> 26 6.170401e-03 -1.405188e-03 -7.011029e-04 6.367098e-03 1.568360e-02 -3.571633e-03 -1.782026e-03 1.618355e-02 < Transition dipole moment: 1 -> 27 8.391456e-03 8.053572e-04 -9.776329e-06 8.430019e-03 2.132896e-02 2.047014e-03 -2.484895e-05 2.142698e-02 < Transition dipole moment: 1 -> 28 8.963549e-03 -1.808615e-04 3.202383e-04 8.971091e-03 2.278307e-02 -4.597043e-04 8.139647e-04 2.280224e-02 < Transition dipole moment: 1 -> 29 1.787893e-02 -1.374954e-03 3.650162e-04 1.793544e-02 4.544373e-02 -3.494784e-03 9.277788e-04 4.558735e-02 < Transition dipole moment: 1 -> 30 -6.455991e-04 -1.476037e-04 4.267907e-05 6.636313e-04 -1.640950e-03 -3.751714e-04 1.084794e-04 1.686783e-03 < Transition dipole moment: 1 -> 31 7.007148e-03 1.014177e-03 -5.026349e-05 7.080339e-03 1.781040e-02 2.577781e-03 -1.277571e-04 1.799643e-02 < Transition dipole moment: 1 -> 32 1.397970e-03 3.053451e-04 2.530735e-04 1.453135e-03 3.553287e-03 7.761100e-04 6.432487e-04 3.693503e-03 < Transition dipole moment: 1 -> 33 1.789323e-03 2.535227e-05 -3.066203e-05 1.789765e-03 4.548005e-03 6.443905e-05 -7.793513e-05 4.549129e-03 < Transition dipole moment: 1 -> 34 -3.534169e-04 -4.787947e-05 -7.948529e-05 3.653955e-04 -8.982963e-04 -1.216975e-04 -2.020315e-04 9.287428e-04 < Transition dipole moment: 1 -> 35 -1.609378e-03 -7.055170e-04 -5.359744e-05 1.758046e-03 -4.090632e-03 -1.793246e-03 -1.362311e-04 4.468507e-03 < Transition dipole moment: 1 -> 36 -7.796881e-04 -1.975286e-04 -1.700312e-04 8.220959e-04 -1.981770e-03 -5.020678e-04 -4.321762e-04 2.089560e-03 < Transition dipole moment: 1 -> 37 1.641039e-03 5.767108e-04 7.094361e-05 1.740873e-03 4.171106e-03 1.465853e-03 1.803207e-04 4.424858e-03 < Transition dipole moment: 1 -> 38 1.826452e-02 3.223501e-03 9.856166e-04 1.857297e-02 4.642380e-02 8.193325e-03 2.505188e-03 4.720779e-02 < Transition dipole moment: 1 -> 39 1.197668e-02 2.182300e-03 -6.703733e-04 1.219233e-02 3.044170e-02 5.546854e-03 -1.703919e-03 3.098981e-02 < Transition dipole moment: 1 -> 40 7.315074e-04 -3.356868e-04 7.451994e-05 8.082957e-04 1.859307e-03 -8.532310e-04 1.894108e-04 2.054483e-03 < Transition dipole moment: 1 -> 41 -3.885222e-04 8.998628e-05 -6.610919e-06 3.988618e-04 -9.875252e-04 2.287224e-04 -1.680328e-05 1.013806e-03 < Transition dipole moment: 1 -> 42 2.217444e-04 7.053856e-05 7.182751e-05 2.435271e-04 5.636182e-04 1.792912e-04 1.825674e-04 6.189844e-04 < Transition dipole moment: 1 -> 43 5.797461e-04 2.083699e-04 2.587937e-05 6.165981e-04 1.473568e-03 5.296235e-04 6.577880e-05 1.567236e-03 < Transition dipole moment: 1 -> 44 -2.577443e-04 -6.297597e-05 -6.386671e-05 2.729049e-04 -6.551209e-04 -1.600690e-04 -1.623330e-04 6.936551e-04 < Transition dipole moment: 1 -> 45 -1.272036e-02 -2.489305e-03 -4.379662e-04 1.296904e-02 -3.233193e-02 -6.327183e-03 -1.113199e-03 3.296402e-02 < Transition dipole moment: 1 -> 46 2.489308e-03 -3.854844e-05 -9.651948e-04 2.670158e-03 6.327192e-03 -9.798039e-05 -2.453281e-03 6.786866e-03 < Transition dipole moment: 1 -> 47 4.549270e-04 1.006618e-04 2.130276e-04 5.123203e-04 1.156309e-03 2.558568e-04 5.414623e-04 1.302189e-03 < Transition dipole moment: 1 -> 48 1.260628e-04 -2.475691e-04 2.339593e-05 2.788004e-04 3.204198e-04 -6.292580e-04 5.946655e-05 7.086400e-04 < Transition dipole moment: 1 -> 49 1.801138e-04 4.924309e-05 -1.583312e-05 1.873941e-04 4.578037e-04 1.251635e-04 -4.024379e-05 4.763084e-04 < Transition dipole moment: 2 -> 3 9.023625e-05 1.726127e-04 2.839423e-05 1.968348e-04 2.293577e-04 4.387378e-04 7.217094e-05 5.003044e-04 < Transition dipole moment: 2 -> 4 1.115574e-02 1.306876e-03 1.021260e-04 1.123249e-02 2.835506e-02 3.321748e-03 2.595785e-04 2.855015e-02 < Transition dipole moment: 2 -> 5 -1.687568e-03 -8.633140e-05 -1.786742e-04 1.699195e-03 -4.289370e-03 -2.194326e-04 -4.541446e-04 4.318923e-03 < Transition dipole moment: 2 -> 6 1.054967e-02 3.138006e-03 -1.172843e-05 1.100649e-02 2.681459e-02 7.976018e-03 -2.981070e-05 2.797570e-02 < Transition dipole moment: 2 -> 7 -3.343914e-03 -1.246178e-03 -6.606095e-04 3.629205e-03 -8.499384e-03 -3.167469e-03 -1.679102e-03 9.224520e-03 < Transition dipole moment: 2 -> 8 9.015944e-03 2.108118e-03 4.476973e-05 9.259234e-03 2.291625e-02 5.358302e-03 1.137933e-04 2.353463e-02 < Transition dipole moment: 2 -> 9 4.961787e-02 6.186443e-03 2.419702e-04 5.000264e-02 1.261161e-01 1.572437e-02 6.150271e-04 1.270941e-01 < Transition dipole moment: 2 -> 10 5.899830e-03 -4.225310e-04 1.653888e-05 5.914964e-03 1.499587e-02 -1.073967e-03 4.203764e-05 1.503434e-02 < Transition dipole moment: 2 -> 11 -2.538917e-02 -1.699222e-03 -5.357220e-04 2.545161e-02 -6.453285e-02 -4.318992e-03 -1.361670e-03 6.469155e-02 < Transition dipole moment: 2 -> 12 1.324592e-03 2.679822e-04 -5.338243e-05 1.352482e-03 3.366777e-03 6.811429e-04 -1.356846e-04 3.437667e-03 < Transition dipole moment: 2 -> 13 -8.319743e-03 2.454875e-03 -1.741629e-03 8.847474e-03 -2.114668e-02 6.239672e-03 -4.426779e-03 2.248804e-02 < Transition dipole moment: 2 -> 14 -8.206681e-04 -2.094446e-03 5.842078e-04 2.324113e-03 -2.085931e-03 -5.323553e-03 1.484908e-03 5.907307e-03 < Transition dipole moment: 2 -> 15 -5.721809e-04 -3.822279e-04 2.179978e-04 7.218118e-04 -1.454339e-03 -9.715266e-04 5.540952e-04 1.834663e-03 < Transition dipole moment: 2 -> 16 -2.435372e-02 -1.352363e-03 -3.597063e-04 2.439389e-02 -6.190098e-02 -3.437364e-03 -9.142824e-04 6.200309e-02 < Transition dipole moment: 2 -> 17 -1.032641e-02 -3.878765e-03 3.693849e-04 1.103703e-02 -2.624713e-02 -9.858840e-03 9.388829e-04 2.805335e-02 < Transition dipole moment: 2 -> 18 7.228815e-04 8.296024e-05 1.068660e-04 7.354321e-04 1.837382e-03 2.108639e-04 2.716264e-04 1.869282e-03 < Transition dipole moment: 2 -> 19 -1.107968e-02 -7.380809e-03 -9.960700e-05 1.331336e-02 -2.816174e-02 -1.876015e-02 -2.531758e-04 3.383919e-02 < Transition dipole moment: 2 -> 20 2.155238e-02 -7.146066e-04 1.197257e-03 2.159744e-02 5.478070e-02 -1.816349e-03 3.043125e-03 5.489522e-02 < Transition dipole moment: 2 -> 21 1.787456e-04 -1.540496e-04 -7.153752e-06 2.360772e-04 4.543262e-04 -3.915550e-04 -1.818303e-05 6.000485e-04 < Transition dipole moment: 2 -> 22 -3.547571e-03 -4.408638e-04 3.766361e-05 3.575058e-03 -9.017028e-03 -1.120564e-03 9.573137e-05 9.086893e-03 < Transition dipole moment: 2 -> 23 1.085545e-03 8.543465e-05 6.030953e-06 1.088918e-03 2.759180e-03 2.171533e-04 1.532916e-05 2.767755e-03 < Transition dipole moment: 2 -> 24 -6.882491e-03 1.847227e-03 -1.050669e-03 7.203113e-03 -1.749355e-02 4.695184e-03 -2.670536e-03 1.830849e-02 < Transition dipole moment: 2 -> 25 -2.731614e-03 2.479416e-03 3.462432e-05 3.689230e-03 -6.943072e-03 6.302049e-03 8.800627e-05 9.377090e-03 < Transition dipole moment: 2 -> 26 2.407793e-03 5.213091e-04 2.669514e-05 2.463726e-03 6.120001e-03 1.325036e-03 6.785229e-05 6.262167e-03 < Transition dipole moment: 2 -> 27 -2.471453e-03 5.565077e-05 -1.025185e-04 2.474204e-03 -6.281808e-03 1.414502e-04 -2.605761e-04 6.288801e-03 < Transition dipole moment: 2 -> 28 1.500742e-02 5.902436e-04 9.660679e-05 1.501933e-02 3.814507e-02 1.500250e-03 2.455500e-04 3.817535e-02 < Transition dipole moment: 2 -> 29 -7.511451e-03 -5.065354e-04 -5.991511e-05 7.528749e-03 -1.909221e-02 -1.287485e-03 -1.522891e-04 1.913618e-02 < Transition dipole moment: 2 -> 30 -9.997452e-03 1.641624e-03 -8.329679e-05 1.013168e-02 -2.541099e-02 4.172593e-03 -2.117194e-04 2.575216e-02 < Transition dipole moment: 2 -> 31 1.821125e-03 -1.124839e-04 -1.832084e-05 1.824687e-03 4.628839e-03 -2.859056e-04 -4.656693e-05 4.637894e-03 < Transition dipole moment: 2 -> 32 8.767829e-03 3.671928e-03 3.305611e-05 9.505733e-03 2.228560e-02 9.333111e-03 8.402026e-05 2.416117e-02 < Transition dipole moment: 2 -> 33 -1.524064e-03 -7.108667e-04 -1.207226e-05 1.681740e-03 -3.873785e-03 -1.806843e-03 -3.068464e-05 4.274557e-03 < Transition dipole moment: 2 -> 34 -8.595571e-04 -9.596352e-04 -4.741598e-05 1.289181e-03 -2.184777e-03 -2.439150e-03 -1.205194e-04 3.276771e-03 < Transition dipole moment: 2 -> 35 6.328585e-04 -1.409986e-03 -4.529521e-04 1.610508e-03 1.608566e-03 -3.583827e-03 -1.151290e-03 4.093503e-03 < Transition dipole moment: 2 -> 36 -6.018835e-03 -2.354788e-03 -4.379103e-05 6.463229e-03 -1.529836e-02 -5.985275e-03 -1.113057e-04 1.642789e-02 < Transition dipole moment: 2 -> 37 1.176462e-03 3.977731e-04 3.549279e-04 1.291612e-03 2.990270e-03 1.011039e-03 9.021369e-04 3.282950e-03 < Transition dipole moment: 2 -> 38 1.087848e-03 2.190026e-04 3.082665e-05 1.110101e-03 2.765034e-03 5.566493e-04 7.835354e-05 2.821597e-03 < Transition dipole moment: 2 -> 39 -1.850636e-03 -3.288049e-04 6.825890e-05 1.880858e-03 -4.703849e-03 -8.357389e-04 1.734969e-04 4.780665e-03 < Transition dipole moment: 2 -> 40 7.143366e-03 -6.900586e-04 1.714643e-04 7.178667e-03 1.815663e-02 -1.753954e-03 4.358188e-04 1.824635e-02 < Transition dipole moment: 2 -> 41 1.179811e-02 -2.295185e-03 -8.492692e-04 1.204926e-02 2.998782e-02 -5.833779e-03 -2.158627e-03 3.062617e-02 < Transition dipole moment: 2 -> 42 2.638419e-03 1.095903e-03 2.124210e-05 2.857046e-03 6.706194e-03 2.785508e-03 5.399204e-05 7.261887e-03 < Transition dipole moment: 2 -> 43 5.768172e-04 1.614342e-04 1.454338e-04 6.163847e-04 1.466123e-03 4.103249e-04 3.696558e-04 1.566694e-03 < Transition dipole moment: 2 -> 44 -2.060773e-03 -7.854332e-04 -1.558151e-05 2.205433e-03 -5.237965e-03 -1.996373e-03 -3.960425e-05 5.605653e-03 < Transition dipole moment: 2 -> 45 -6.399622e-04 -5.902041e-06 -8.411432e-05 6.454933e-04 -1.626622e-03 -1.500149e-05 -2.137973e-04 1.640681e-03 < Transition dipole moment: 2 -> 46 -2.455446e-03 -6.316972e-05 4.451962e-05 2.456662e-03 -6.241123e-03 -1.605614e-04 1.131576e-04 6.244213e-03 < Transition dipole moment: 2 -> 47 -6.081269e-03 1.168371e-03 -6.258262e-05 6.192805e-03 -1.545705e-02 2.969702e-03 -1.590692e-04 1.574054e-02 < Transition dipole moment: 2 -> 48 5.255494e-03 -1.741764e-03 2.150627e-04 5.540777e-03 1.335814e-02 -4.427122e-03 5.466350e-04 1.408325e-02 < Transition dipole moment: 2 -> 49 3.362203e-04 -3.257103e-05 2.980031e-05 3.391062e-04 8.545869e-04 -8.278733e-05 7.574484e-05 8.619221e-04 < Transition dipole moment: 3 -> 4 2.342655e-03 2.314115e-04 3.784864e-04 2.384289e-03 5.954435e-03 5.881896e-04 9.620167e-04 6.060259e-03 < Transition dipole moment: 3 -> 5 -4.961030e-04 -1.399819e-04 -5.797690e-05 5.187239e-04 -1.260968e-03 -3.557985e-04 -1.473626e-04 1.318465e-03 < Transition dipole moment: 3 -> 6 -2.503319e-03 -7.715144e-04 -8.003586e-05 2.620733e-03 -6.362802e-03 -1.960994e-03 -2.034309e-04 6.661241e-03 < Transition dipole moment: 3 -> 7 -8.852745e-03 -7.866785e-03 -3.956441e-03 1.248643e-02 -2.250144e-02 -1.999538e-02 -1.005627e-02 3.173733e-02 < Transition dipole moment: 3 -> 8 3.352076e-02 9.409178e-03 -1.155058e-03 3.483544e-02 8.520128e-02 2.391575e-02 -2.935864e-03 8.854287e-02 < Transition dipole moment: 3 -> 9 -2.615495e-03 -9.460789e-04 -2.230979e-04 2.790278e-03 -6.647927e-03 -2.404693e-03 -5.670583e-04 7.092182e-03 < Transition dipole moment: 3 -> 10 3.866464e-02 -1.901968e-03 4.833663e-04 3.871441e-02 9.827573e-02 -4.834321e-03 1.228595e-03 9.840223e-02 < Transition dipole moment: 3 -> 11 8.593102e-03 -9.994789e-04 5.440330e-05 8.651203e-03 2.184149e-02 -2.540423e-03 1.382794e-04 2.198917e-02 < Transition dipole moment: 3 -> 12 4.942640e-02 5.658141e-03 2.317229e-04 4.974974e-02 1.256294e-01 1.438156e-02 5.889811e-04 1.264513e-01 < Transition dipole moment: 3 -> 13 1.413478e-02 2.041257e-03 1.192842e-03 1.433115e-02 3.592705e-02 5.188358e-03 3.031904e-03 3.642615e-02 < Transition dipole moment: 3 -> 14 1.955757e-02 3.236181e-03 1.137075e-03 1.985609e-02 4.971039e-02 8.225552e-03 2.890156e-03 5.046915e-02 < Transition dipole moment: 3 -> 15 1.098784e-02 2.324883e-03 -1.020239e-03 1.127735e-02 2.792831e-02 5.909263e-03 -2.593189e-03 2.866417e-02 < Transition dipole moment: 3 -> 16 1.082057e-03 1.086054e-03 -1.151491e-04 1.537407e-03 2.750316e-03 2.760474e-03 -2.926799e-04 3.907699e-03 < Transition dipole moment: 3 -> 17 3.427646e-04 5.766979e-04 -1.632585e-04 6.904501e-04 8.712209e-04 1.465820e-03 -4.149618e-04 1.754950e-03 < Transition dipole moment: 3 -> 18 2.884817e-02 4.073103e-03 1.166339e-04 2.913453e-02 7.332475e-02 1.035280e-02 2.964538e-04 7.405259e-02 < Transition dipole moment: 3 -> 19 5.646989e-03 1.625945e-03 -7.499848e-05 5.876888e-03 1.435322e-02 4.132741e-03 -1.906272e-04 1.493756e-02 < Transition dipole moment: 3 -> 20 -1.802559e-03 -9.123071e-05 4.617688e-05 1.805457e-03 -4.581650e-03 -2.318854e-04 1.173700e-04 4.589015e-03 < Transition dipole moment: 3 -> 21 -2.125866e-02 -3.413701e-03 -5.045837e-04 2.153691e-02 -5.403414e-02 -8.676763e-03 -1.282524e-03 5.474138e-02 < Transition dipole moment: 3 -> 22 -1.545319e-03 -3.087887e-05 -1.491597e-04 1.552808e-03 -3.927810e-03 -7.848628e-05 -3.791261e-04 3.946845e-03 < Transition dipole moment: 3 -> 23 -6.842076e-03 -9.635025e-04 -5.875540e-05 6.909833e-03 -1.739083e-02 -2.448980e-03 -1.493414e-04 1.756305e-02 < Transition dipole moment: 3 -> 24 -2.918877e-04 -1.330436e-04 -2.998644e-05 3.221773e-04 -7.419046e-04 -3.381632e-04 -7.621795e-05 8.188932e-04 < Transition dipole moment: 3 -> 25 1.371328e-04 1.033863e-05 6.129686e-06 1.376586e-04 3.485570e-04 2.627817e-05 1.558011e-05 3.498932e-04 < Transition dipole moment: 3 -> 26 8.198960e-03 6.887385e-04 2.648257e-04 8.232098e-03 2.083968e-02 1.750599e-03 6.731200e-04 2.092391e-02 < Transition dipole moment: 3 -> 27 -6.622286e-03 2.690234e-03 -6.783291e-04 7.179983e-03 -1.683217e-02 6.837895e-03 -1.724141e-03 1.824970e-02 < Transition dipole moment: 3 -> 28 -7.087415e-03 -7.233186e-04 -1.708572e-04 7.126277e-03 -1.801442e-02 -1.838493e-03 -4.342757e-04 1.811319e-02 < Transition dipole moment: 3 -> 29 -5.917527e-03 -1.951915e-03 -9.440012e-05 6.231854e-03 -1.504086e-02 -4.961275e-03 -2.399412e-04 1.583980e-02 < Transition dipole moment: 3 -> 30 1.164096e-03 -4.722566e-04 7.909761e-05 1.258731e-03 2.958838e-03 -1.200357e-03 2.010461e-04 3.199375e-03 < Transition dipole moment: 3 -> 31 4.749245e-03 -4.251462e-04 -6.077299e-04 4.806809e-03 1.207138e-02 -1.080614e-03 -1.544696e-03 1.221769e-02 < Transition dipole moment: 3 -> 32 -5.278604e-04 -4.603533e-04 -3.128778e-05 7.010996e-04 -1.341687e-03 -1.170102e-03 -7.952562e-05 1.782018e-03 < Transition dipole moment: 3 -> 33 8.566918e-03 1.796431e-03 -3.090372e-05 8.753296e-03 2.177494e-02 4.566073e-03 -7.854944e-05 2.224866e-02 < Transition dipole moment: 3 -> 34 1.068805e-03 1.617140e-04 1.151215e-04 1.087083e-03 2.716633e-03 4.110361e-04 2.926097e-04 2.763090e-03 < Transition dipole moment: 3 -> 35 1.133627e-03 1.840495e-04 2.114789e-04 1.167779e-03 2.881393e-03 4.678072e-04 5.375260e-04 2.968198e-03 < Transition dipole moment: 3 -> 36 1.651624e-03 5.013076e-04 3.561376e-05 1.726395e-03 4.198010e-03 1.274197e-03 9.052116e-05 4.388059e-03 < Transition dipole moment: 3 -> 37 -1.552969e-03 -2.362231e-04 -1.902181e-04 1.582307e-03 -3.947253e-03 -6.004193e-04 -4.834862e-04 4.021824e-03 < Transition dipole moment: 3 -> 38 -1.598770e-02 -2.582335e-03 -7.756953e-04 1.621348e-02 -4.063670e-02 -6.563642e-03 -1.971621e-03 4.121055e-02 < Transition dipole moment: 3 -> 39 1.297076e-02 2.615660e-03 -7.082526e-04 1.325081e-02 3.296839e-02 6.648345e-03 -1.800199e-03 3.368020e-02 < Transition dipole moment: 3 -> 40 2.644660e-04 -1.885533e-04 3.636137e-05 3.268283e-04 6.722057e-04 -4.792547e-04 9.242140e-05 8.307149e-04 < Transition dipole moment: 3 -> 41 1.355275e-03 -1.553356e-04 -2.562693e-05 1.364389e-03 3.444767e-03 -3.948238e-04 -6.513718e-05 3.467932e-03 < Transition dipole moment: 3 -> 42 -7.054998e-04 -2.240190e-04 -1.003371e-05 7.402804e-04 -1.793202e-03 -5.693997e-04 -2.550315e-05 1.881606e-03 < Transition dipole moment: 3 -> 43 -6.417647e-04 -1.038328e-04 -7.936839e-05 6.549371e-04 -1.631204e-03 -2.639167e-04 -2.017344e-04 1.664684e-03 < Transition dipole moment: 3 -> 44 6.481014e-04 2.165306e-04 3.812188e-05 6.843787e-04 1.647310e-03 5.503661e-04 9.689618e-05 1.739518e-03 < Transition dipole moment: 3 -> 45 7.326160e-03 1.570576e-03 8.844427e-04 7.544638e-03 1.862124e-02 3.992006e-03 2.248029e-03 1.917656e-02 < Transition dipole moment: 3 -> 46 9.837498e-03 1.708751e-03 -2.578494e-04 9.988127e-03 2.500443e-02 4.343212e-03 -6.553880e-04 2.538729e-02 < Transition dipole moment: 3 -> 47 -2.693007e-03 -2.843873e-04 2.672701e-05 2.708113e-03 -6.844943e-03 -7.228405e-04 6.793330e-05 6.883339e-03 < Transition dipole moment: 3 -> 48 1.370360e-04 -1.617716e-04 4.015382e-05 2.157805e-04 3.483107e-04 -4.111825e-04 1.020608e-04 5.484595e-04 < Transition dipole moment: 3 -> 49 -1.967436e-04 -2.257899e-05 -2.693618e-05 1.998585e-04 -5.000725e-04 -5.739009e-05 -6.846496e-05 5.079897e-04 < Transition dipole moment: 4 -> 5 -3.154488e-04 2.430730e-04 -5.979739e-05 4.027011e-04 -8.017910e-04 6.178301e-04 -1.519898e-04 1.023564e-03 < Transition dipole moment: 4 -> 6 2.372185e-03 -9.582233e-04 -6.798414e-04 2.647194e-03 6.029493e-03 -2.435561e-03 -1.727985e-03 6.728498e-03 < Transition dipole moment: 4 -> 7 8.778690e-03 2.578762e-03 3.404615e-04 9.155945e-03 2.231321e-02 6.554561e-03 8.653669e-04 2.327209e-02 < Transition dipole moment: 4 -> 8 -2.147996e-03 7.293557e-04 -6.110651e-04 2.349308e-03 -5.459663e-03 1.853838e-03 -1.553173e-03 5.971346e-03 < Transition dipole moment: 4 -> 9 -2.858415e-02 3.874406e-04 5.315055e-04 2.859172e-02 -7.265368e-02 9.847760e-04 1.350952e-03 7.267291e-02 < Transition dipole moment: 4 -> 10 8.342485e-03 1.388044e-03 6.414083e-05 8.457413e-03 2.120449e-02 3.528057e-03 1.630298e-04 2.149660e-02 < Transition dipole moment: 4 -> 11 -6.689880e-02 -1.082868e-02 -6.006947e-04 6.777219e-02 -1.700398e-01 -2.752377e-02 -1.526814e-03 1.722598e-01 < Transition dipole moment: 4 -> 12 9.329185e-03 2.449212e-04 2.237779e-04 9.335082e-03 2.371243e-02 6.225278e-04 5.687868e-04 2.372742e-02 < Transition dipole moment: 4 -> 13 3.222421e-02 1.004928e-02 1.283167e-04 3.375506e-02 8.190578e-02 2.554273e-02 3.261485e-04 8.579682e-02 < Transition dipole moment: 4 -> 14 -1.203412e-02 -3.544625e-03 1.845547e-04 1.254665e-02 -3.058768e-02 -9.009541e-03 4.690912e-04 3.189040e-02 < Transition dipole moment: 4 -> 15 -4.575249e-03 -1.026822e-03 1.025668e-04 4.690180e-03 -1.162912e-02 -2.609922e-03 2.606990e-04 1.192125e-02 < Transition dipole moment: 4 -> 16 -1.096483e-03 -2.540931e-05 -2.069987e-04 1.116141e-03 -2.786983e-03 -6.458404e-05 -5.261384e-04 2.836947e-03 < Transition dipole moment: 4 -> 17 5.424987e-03 -4.144518e-03 6.047933e-05 6.827238e-03 1.378895e-02 -1.053432e-02 1.537232e-04 1.735311e-02 < Transition dipole moment: 4 -> 18 1.775524e-03 -5.629535e-04 5.869118e-05 1.863557e-03 4.512932e-03 -1.430885e-03 1.491781e-04 4.736691e-03 < Transition dipole moment: 4 -> 19 -2.225201e-02 3.510592e-03 1.893242e-03 2.260665e-02 -5.655897e-02 8.923036e-03 4.812143e-03 5.746038e-02 < Transition dipole moment: 4 -> 20 2.210390e-02 2.798530e-04 1.526841e-04 2.210620e-02 5.618252e-02 7.113156e-04 3.880843e-04 5.618836e-02 < Transition dipole moment: 4 -> 21 7.588158e-04 2.997279e-04 -2.869017e-05 8.163708e-04 1.928718e-03 7.618324e-04 -7.292317e-05 2.075008e-03 < Transition dipole moment: 4 -> 22 -1.015094e-02 1.282497e-03 -1.367799e-03 1.032265e-02 -2.580111e-02 3.259782e-03 -3.476600e-03 2.623757e-02 < Transition dipole moment: 4 -> 23 5.676932e-04 9.400134e-05 -1.055286e-05 5.755200e-04 1.442933e-03 2.389276e-04 -2.682269e-05 1.462826e-03 < Transition dipole moment: 4 -> 24 -5.859098e-03 -3.338132e-04 -1.124505e-04 5.869677e-03 -1.489234e-02 -8.484687e-04 -2.858207e-04 1.491923e-02 < Transition dipole moment: 4 -> 25 -3.901583e-03 -5.567218e-04 -3.881372e-05 3.941293e-03 -9.916836e-03 -1.415046e-03 -9.865466e-05 1.001777e-02 < Transition dipole moment: 4 -> 26 -2.580788e-03 -4.748034e-04 -1.309733e-04 2.627367e-03 -6.559709e-03 -1.206830e-03 -3.329011e-04 6.678102e-03 < Transition dipole moment: 4 -> 27 3.090910e-03 6.136745e-04 -2.739728e-05 3.151360e-03 7.856311e-03 1.559805e-03 -6.963696e-05 8.009961e-03 < Transition dipole moment: 4 -> 28 -2.123975e-03 -1.694670e-03 -1.974054e-04 2.724361e-03 -5.398607e-03 -4.307422e-03 -5.017545e-04 6.924637e-03 < Transition dipole moment: 4 -> 29 2.353986e-03 5.228179e-04 1.829832e-04 2.418279e-03 5.983237e-03 1.328871e-03 4.650971e-04 6.146653e-03 < Transition dipole moment: 4 -> 30 1.405650e-02 1.107046e-03 -1.182523e-05 1.410003e-02 3.572806e-02 2.813830e-03 -3.005675e-05 3.583871e-02 < Transition dipole moment: 4 -> 31 4.479692e-04 -1.205012e-04 3.228341e-05 4.650152e-04 1.138624e-03 -3.062835e-04 8.205627e-05 1.181951e-03 < Transition dipole moment: 4 -> 32 -5.615753e-03 -2.784921e-04 -5.578427e-04 5.650259e-03 -1.427382e-02 -7.078563e-04 -1.417895e-03 1.436153e-02 < Transition dipole moment: 4 -> 33 1.022859e-03 2.289956e-05 1.718076e-04 1.037441e-03 2.599850e-03 5.820490e-05 4.366914e-04 2.636912e-03 < Transition dipole moment: 4 -> 34 3.233822e-03 -1.523182e-03 7.057766e-04 3.643599e-03 8.219558e-03 -3.871544e-03 1.793905e-03 9.261106e-03 < Transition dipole moment: 4 -> 35 1.238592e-02 3.886880e-03 -3.147100e-05 1.298152e-02 3.148188e-02 9.879466e-03 -7.999132e-05 3.299574e-02 < Transition dipole moment: 4 -> 36 9.887025e-04 1.869911e-04 4.848849e-04 1.116965e-03 2.513032e-03 4.752842e-04 1.232455e-03 2.839043e-03 < Transition dipole moment: 4 -> 37 -1.019228e-02 -2.948546e-03 -1.098566e-05 1.061021e-02 -2.590620e-02 -7.494457e-03 -2.792277e-05 2.696848e-02 < Transition dipole moment: 4 -> 38 -1.284936e-03 -2.069967e-04 -4.960460e-05 1.302447e-03 -3.265983e-03 -5.261332e-04 -1.260824e-04 3.310492e-03 < Transition dipole moment: 4 -> 39 -1.544689e-03 -4.628026e-04 7.474172e-05 1.614261e-03 -3.926210e-03 -1.176327e-03 1.899745e-04 4.103043e-03 < Transition dipole moment: 4 -> 40 1.150812e-02 -2.012866e-03 8.941169e-04 1.171700e-02 2.925074e-02 -5.116196e-03 2.272619e-03 2.978164e-02 < Transition dipole moment: 4 -> 41 -6.522089e-03 6.277916e-04 8.071705e-05 6.552731e-03 -1.657750e-02 1.595687e-03 2.051623e-04 1.665538e-02 < Transition dipole moment: 4 -> 42 -7.828083e-05 -1.025599e-04 -2.265532e-04 2.607159e-04 -1.989701e-04 -2.606813e-04 -5.758409e-04 6.626739e-04 < Transition dipole moment: 4 -> 43 -3.862891e-03 -1.127262e-03 -3.633482e-05 4.024173e-03 -9.818492e-03 -2.865214e-03 -9.235393e-05 1.022843e-02 < Transition dipole moment: 4 -> 44 -3.080952e-04 1.784214e-04 2.291782e-04 4.234141e-04 -7.831002e-04 4.535021e-04 5.825130e-04 1.076212e-03 < Transition dipole moment: 4 -> 45 1.054354e-03 2.276352e-04 1.818822e-05 1.078801e-03 2.679902e-03 5.785910e-04 4.622984e-05 2.742039e-03 < Transition dipole moment: 4 -> 46 9.099915e-04 -1.567612e-04 3.245581e-05 9.239654e-04 2.312968e-03 -3.984473e-04 8.249445e-05 2.348486e-03 < Transition dipole moment: 4 -> 47 5.711073e-03 -3.305382e-04 -1.777031e-04 5.723390e-03 1.451610e-02 -8.401444e-04 -4.516763e-04 1.454741e-02 < Transition dipole moment: 4 -> 48 6.661551e-03 -7.907098e-04 9.710852e-06 6.708321e-03 1.693198e-02 -2.009784e-03 2.468253e-05 1.705086e-02 < Transition dipole moment: 4 -> 49 -1.827681e-03 -5.520652e-04 -2.522582e-06 1.909240e-03 -4.645502e-03 -1.403210e-03 -6.411764e-06 4.852806e-03 < Transition dipole moment: 5 -> 6 3.073166e-03 -1.626966e-04 2.728698e-05 3.077591e-03 7.811211e-03 -4.135335e-04 6.935660e-05 7.822457e-03 < Transition dipole moment: 5 -> 7 -3.827678e-04 -5.615218e-04 7.490857e-05 6.836879e-04 -9.728988e-04 -1.427246e-03 1.903986e-04 1.737762e-03 < Transition dipole moment: 5 -> 8 5.118433e-05 -9.866940e-04 3.090409e-04 1.035225e-03 1.300976e-04 -2.507927e-03 7.855039e-04 2.631281e-03 < Transition dipole moment: 5 -> 9 8.293691e-04 2.086945e-03 1.902002e-04 2.253745e-03 2.108047e-03 5.304485e-03 4.834408e-04 5.728450e-03 < Transition dipole moment: 5 -> 10 -3.797998e-04 1.725707e-05 -2.412399e-04 4.502692e-04 -9.653550e-04 4.386309e-05 -6.131708e-04 1.144470e-03 < Transition dipole moment: 5 -> 11 1.058324e-02 -2.390849e-04 7.213676e-04 1.061049e-02 2.689991e-02 -6.076934e-04 1.833534e-03 2.696917e-02 < Transition dipole moment: 5 -> 12 -5.614789e-03 -8.259471e-04 -2.515183e-04 5.680784e-03 -1.427137e-02 -2.099349e-03 -6.392958e-04 1.443912e-02 < Transition dipole moment: 5 -> 13 5.874024e-03 -5.564236e-04 1.382646e-03 6.060155e-03 1.493028e-02 -1.414288e-03 3.514337e-03 1.540338e-02 < Transition dipole moment: 5 -> 14 7.386835e-04 9.866202e-04 -3.639180e-04 1.285111e-03 1.877547e-03 2.507739e-03 -9.249874e-04 3.266426e-03 < Transition dipole moment: 5 -> 15 -2.244469e-04 1.075854e-04 5.323122e-06 2.489565e-04 -5.704873e-04 2.734548e-04 1.353003e-05 6.327846e-04 < Transition dipole moment: 5 -> 16 1.653735e-03 -1.504703e-03 3.430869e-04 2.262007e-03 4.203375e-03 -3.824574e-03 8.720400e-04 5.749450e-03 < Transition dipole moment: 5 -> 17 -6.317324e-03 4.389685e-04 -4.460691e-04 6.348248e-03 -1.605704e-02 1.115747e-03 -1.133795e-03 1.613564e-02 < Transition dipole moment: 5 -> 18 -8.931359e-04 -2.484535e-04 -2.398111e-04 9.575647e-04 -2.270125e-03 -6.315060e-04 -6.095391e-04 2.433887e-03 < Transition dipole moment: 5 -> 19 -1.715628e-02 1.150595e-03 1.738152e-04 1.719569e-02 -4.360691e-02 2.924522e-03 4.417943e-04 4.370710e-02 < Transition dipole moment: 5 -> 20 -8.787510e-03 5.894123e-05 -1.077972e-03 8.853577e-03 -2.233563e-02 1.498137e-04 -2.739933e-03 2.250355e-02 < Transition dipole moment: 5 -> 21 5.944763e-05 6.845698e-05 3.868892e-07 9.066713e-05 1.511008e-04 1.740003e-04 9.833745e-07 2.304529e-04 < Transition dipole moment: 5 -> 22 3.421425e-04 -3.322361e-04 1.420063e-05 4.771205e-04 8.696396e-04 -8.444600e-04 3.609441e-05 1.212719e-03 < Transition dipole moment: 5 -> 23 2.518777e-04 7.075875e-05 -5.807002e-05 2.679950e-04 6.402095e-04 1.798508e-04 -1.475993e-04 6.811755e-04 < Transition dipole moment: 5 -> 24 2.771589e-03 -5.094474e-04 1.590678e-04 2.822507e-03 7.044678e-03 -1.294887e-03 4.043102e-04 7.174098e-03 < Transition dipole moment: 5 -> 25 -1.093566e-02 -8.864157e-04 -1.165224e-04 1.097214e-02 -2.779568e-02 -2.253044e-03 -2.961704e-04 2.788842e-02 < Transition dipole moment: 5 -> 26 -9.026406e-04 -1.122543e-04 1.213984e-05 9.096750e-04 -2.294284e-03 -2.853221e-04 3.085640e-05 2.312164e-03 < Transition dipole moment: 5 -> 27 -1.161418e-05 3.925200e-05 2.902840e-05 5.018224e-05 -2.952031e-05 9.976866e-05 7.378286e-05 1.275506e-04 < Transition dipole moment: 5 -> 28 -4.459392e-03 -1.695924e-03 -1.172653e-04 4.772429e-03 -1.133464e-02 -4.310610e-03 -2.980588e-04 1.213031e-02 < Transition dipole moment: 5 -> 29 8.061101e-04 7.970037e-04 -1.060543e-05 1.133641e-03 2.048928e-03 2.025782e-03 -2.695631e-05 2.881427e-03 < Transition dipole moment: 5 -> 30 -2.504790e-03 -6.278249e-04 2.156764e-04 2.591265e-03 -6.366542e-03 -1.595772e-03 5.481948e-04 6.586339e-03 < Transition dipole moment: 5 -> 31 -7.595223e-04 -5.337091e-05 -7.894013e-05 7.654764e-04 -1.930514e-03 -1.356554e-04 -2.006458e-04 1.945647e-03 < Transition dipole moment: 5 -> 32 -4.951491e-03 -9.230873e-04 -8.064691e-05 5.037446e-03 -1.258544e-02 -2.346254e-03 -2.049840e-04 1.280391e-02 < Transition dipole moment: 5 -> 33 6.957920e-04 1.622204e-04 8.306483e-07 7.144527e-04 1.768527e-03 4.123233e-04 2.111298e-06 1.815958e-03 < Transition dipole moment: 5 -> 34 7.715577e-04 8.877687e-05 1.013593e-05 7.767144e-04 1.961104e-03 2.256483e-04 2.576298e-05 1.974212e-03 < Transition dipole moment: 5 -> 35 -5.852161e-03 -1.081218e-03 -2.703545e-04 5.957341e-03 -1.487471e-02 -2.748184e-03 -6.871728e-04 1.514205e-02 < Transition dipole moment: 5 -> 36 4.519196e-04 4.478546e-04 3.787901e-05 6.373695e-04 1.148665e-03 1.138333e-03 9.627887e-05 1.620032e-03 < Transition dipole moment: 5 -> 37 1.460665e-03 6.959481e-04 8.953564e-05 1.620464e-03 3.712640e-03 1.768924e-03 2.275769e-04 4.118808e-03 < Transition dipole moment: 5 -> 38 -6.501062e-04 -1.112609e-04 -5.893188e-06 6.595845e-04 -1.652405e-03 -2.827970e-04 -1.497899e-05 1.676497e-03 < Transition dipole moment: 5 -> 39 -6.117335e-05 -1.720610e-05 -2.250638e-06 6.358691e-05 -1.554872e-04 -4.373356e-05 -5.720554e-06 1.616218e-04 < Transition dipole moment: 5 -> 40 -6.143154e-04 2.131719e-05 -1.155015e-05 6.147936e-04 -1.561434e-03 5.418290e-05 -2.935756e-05 1.562650e-03 < Transition dipole moment: 5 -> 41 -1.682878e-03 3.297964e-04 1.533926e-04 1.721735e-03 -4.277449e-03 8.382591e-04 3.898851e-04 4.376215e-03 < Transition dipole moment: 5 -> 42 1.965049e-04 -1.952408e-04 -2.697419e-05 2.783177e-04 4.994658e-04 -4.962526e-04 -6.856156e-05 7.074132e-04 < Transition dipole moment: 5 -> 43 2.478856e-04 1.473466e-04 -4.022973e-05 2.911644e-04 6.300626e-04 3.745177e-04 -1.022538e-04 7.400663e-04 < Transition dipole moment: 5 -> 44 -4.256173e-04 1.021462e-04 -3.063131e-06 4.377137e-04 -1.081811e-03 2.596297e-04 -7.785703e-06 1.112558e-03 < Transition dipole moment: 5 -> 45 -2.191580e-05 -3.897981e-06 -3.392204e-06 2.251674e-05 -5.570441e-05 -9.907681e-06 -8.622123e-06 5.723185e-05 < Transition dipole moment: 5 -> 46 3.333677e-05 -4.358170e-06 -6.265744e-06 3.419932e-05 8.473363e-05 -1.107737e-05 -1.592594e-05 8.692602e-05 < Transition dipole moment: 5 -> 47 1.903109e-04 -1.131390e-05 -1.919791e-06 1.906566e-04 4.837222e-04 -2.875708e-05 -4.879623e-06 4.846008e-04 < Transition dipole moment: 5 -> 48 -1.566589e-04 7.323815e-06 -1.502481e-05 1.575480e-04 -3.981872e-04 1.861528e-05 -3.818927e-05 4.004473e-04 < Transition dipole moment: 5 -> 49 9.157641e-04 -6.531056e-04 -2.127378e-04 1.144739e-03 2.327641e-03 -1.660029e-03 -5.407257e-04 2.909638e-03 < Transition dipole moment: 6 -> 7 3.865484e-03 4.537711e-04 2.316945e-04 3.898918e-03 9.825083e-03 1.153371e-03 5.889088e-04 9.910062e-03 < Transition dipole moment: 6 -> 8 -4.949087e-03 7.035666e-04 1.893782e-05 4.998882e-03 -1.257933e-02 1.788288e-03 4.813515e-05 1.270589e-02 < Transition dipole moment: 6 -> 9 -2.824665e-03 -1.067370e-02 -3.082493e-03 1.146335e-02 -7.179583e-03 -2.712985e-02 -7.834918e-03 2.913694e-02 < Transition dipole moment: 6 -> 10 1.930804e-02 6.385958e-03 2.143773e-04 2.033782e-02 4.907615e-02 1.623149e-02 5.448929e-04 5.169358e-02 < Transition dipole moment: 6 -> 11 -7.780962e-02 -1.976261e-02 1.011097e-03 8.028649e-02 -1.977724e-01 -5.023154e-02 2.569952e-03 2.040679e-01 < Transition dipole moment: 6 -> 12 8.188629e-03 1.517136e-03 8.627259e-04 8.372553e-03 2.081342e-02 3.856177e-03 2.192831e-03 2.128091e-02 < Transition dipole moment: 6 -> 13 9.897487e-02 6.622366e-03 3.853733e-04 9.919692e-02 2.515691e-01 1.683238e-02 9.795215e-04 2.521335e-01 < Transition dipole moment: 6 -> 14 -3.957673e-02 -4.424357e-03 -8.666067e-04 3.983269e-02 -1.005940e-01 -1.124560e-02 -2.202695e-03 1.012446e-01 < Transition dipole moment: 6 -> 15 -7.367671e-03 -2.476845e-04 1.906626e-04 7.374299e-03 -1.872676e-02 -6.295513e-04 4.846160e-04 1.874360e-02 < Transition dipole moment: 6 -> 16 1.965152e-02 -2.683528e-03 -9.542761e-04 1.985685e-02 4.994920e-02 -6.820849e-03 -2.425529e-03 5.047108e-02 < Transition dipole moment: 6 -> 17 -1.020575e-02 -2.482171e-03 -1.069770e-03 1.055760e-02 -2.594044e-02 -6.309052e-03 -2.719084e-03 2.683476e-02 < Transition dipole moment: 6 -> 18 -6.019075e-03 6.689365e-04 4.963351e-04 6.076438e-03 -1.529897e-02 1.700267e-03 1.261558e-03 1.544477e-02 < Transition dipole moment: 6 -> 19 5.212713e-02 -1.192924e-02 -5.381587e-03 5.374482e-02 1.324940e-01 -3.032111e-02 -1.367863e-02 1.366057e-01 < Transition dipole moment: 6 -> 20 6.225286e-03 5.286137e-03 -1.104558e-04 8.167597e-03 1.582310e-02 1.343602e-02 -2.807506e-04 2.075996e-02 < Transition dipole moment: 6 -> 21 2.462671e-03 1.685034e-04 -1.315463e-04 2.471931e-03 6.259486e-03 4.282931e-04 -3.343573e-04 6.283024e-03 < Transition dipole moment: 6 -> 22 -4.735654e-04 3.891886e-04 4.151891e-04 7.403471e-04 -1.203683e-03 9.892188e-04 1.055306e-03 1.881775e-03 < Transition dipole moment: 6 -> 23 5.695357e-04 3.169969e-04 -4.865494e-05 6.536247e-04 1.447616e-03 8.057259e-04 -1.236686e-04 1.661349e-03 < Transition dipole moment: 6 -> 24 -4.030135e-03 -1.794208e-03 7.962921e-05 4.412200e-03 -1.024358e-02 -4.560422e-03 2.023973e-04 1.121470e-02 < Transition dipole moment: 6 -> 25 4.981819e-03 1.514289e-04 6.404279e-05 4.984531e-03 1.266252e-02 3.848941e-04 1.627806e-04 1.266942e-02 < Transition dipole moment: 6 -> 26 8.855054e-04 -4.861816e-04 6.437835e-05 1.012244e-03 2.250731e-03 -1.235751e-03 1.636335e-04 2.572867e-03 < Transition dipole moment: 6 -> 27 2.547769e-03 -1.467118e-04 4.552333e-07 2.551990e-03 6.475784e-03 -3.729042e-04 1.157088e-06 6.486512e-03 < Transition dipole moment: 6 -> 28 -1.768174e-02 4.618102e-04 -9.962028e-05 1.768805e-02 -4.494252e-02 1.173805e-03 -2.532096e-04 4.495856e-02 < Transition dipole moment: 6 -> 29 8.704745e-03 -5.491380e-04 -8.482402e-05 8.722461e-03 2.212526e-02 -1.395770e-03 -2.156012e-04 2.217029e-02 < Transition dipole moment: 6 -> 30 9.271736e-04 2.478264e-03 8.155544e-06 2.646036e-03 2.356641e-03 6.299119e-03 2.072933e-05 6.725554e-03 < Transition dipole moment: 6 -> 31 -2.416752e-03 4.214047e-05 -4.227157e-05 2.417489e-03 -6.142773e-03 1.071104e-04 -1.074436e-04 6.144646e-03 < Transition dipole moment: 6 -> 32 -6.983082e-03 7.806264e-04 1.219745e-03 7.131661e-03 -1.774923e-02 1.984155e-03 3.100284e-03 1.812688e-02 < Transition dipole moment: 6 -> 33 1.381633e-03 -2.540808e-04 -2.092208e-04 1.420296e-03 3.511762e-03 -6.458091e-04 -5.317864e-04 3.610033e-03 < Transition dipole moment: 6 -> 34 1.476888e-03 2.028904e-04 -4.321410e-04 1.552131e-03 3.753876e-03 5.156960e-04 -1.098393e-03 3.945123e-03 < Transition dipole moment: 6 -> 35 2.776834e-02 2.598412e-03 2.094479e-04 2.789043e-02 7.058009e-02 6.604505e-03 5.323635e-04 7.089042e-02 < Transition dipole moment: 6 -> 36 5.386709e-03 -1.277534e-03 -8.096059e-04 5.595014e-03 1.369165e-02 -3.247168e-03 -2.057813e-03 1.422111e-02 < Transition dipole moment: 6 -> 37 -2.349639e-02 -2.255409e-03 -1.652436e-04 2.360497e-02 -5.972188e-02 -5.732680e-03 -4.200074e-04 5.999786e-02 < Transition dipole moment: 6 -> 38 1.751195e-03 1.337621e-04 -5.851825e-06 1.756306e-03 4.451095e-03 3.399895e-04 -1.487386e-05 4.464085e-03 < Transition dipole moment: 6 -> 39 -5.492228e-04 -9.829041e-05 2.113943e-05 5.583489e-04 -1.395985e-03 -2.498294e-04 5.373107e-05 1.419182e-03 < Transition dipole moment: 6 -> 40 -1.944952e-03 4.733782e-04 -2.911841e-04 2.022798e-03 -4.943575e-03 1.203208e-03 -7.401164e-04 5.141441e-03 < Transition dipole moment: 6 -> 41 8.763831e-04 -8.853044e-04 -6.753354e-05 1.247546e-03 2.227544e-03 -2.250220e-03 -1.716532e-04 3.170947e-03 < Transition dipole moment: 6 -> 42 -3.576555e-03 8.744624e-04 5.529405e-04 3.723194e-03 -9.090697e-03 2.222662e-03 1.405435e-03 9.463416e-03 < Transition dipole moment: 6 -> 43 -9.582848e-03 -8.579141e-04 -4.812989e-05 9.621294e-03 -2.435717e-02 -2.180600e-03 -1.223340e-04 2.445490e-02 < Transition dipole moment: 6 -> 44 4.342540e-03 -1.810657e-04 -1.678332e-04 4.349553e-03 1.103764e-02 -4.602231e-04 -4.265896e-04 1.105546e-02 < Transition dipole moment: 6 -> 45 -6.086194e-04 -3.958827e-05 -1.161293e-05 6.100161e-04 -1.546957e-03 -1.006234e-04 -2.951713e-05 1.550507e-03 < Transition dipole moment: 6 -> 46 -7.595679e-04 -2.241790e-05 3.086907e-05 7.605254e-04 -1.930629e-03 -5.698064e-05 7.846137e-05 1.933063e-03 < Transition dipole moment: 6 -> 47 -1.696660e-03 1.369001e-04 9.178244e-05 1.704647e-03 -4.312481e-03 3.479655e-04 2.332877e-04 4.332781e-03 < Transition dipole moment: 6 -> 48 -3.113682e-04 4.910386e-04 2.071625e-05 5.818060e-04 -7.914191e-04 1.248096e-03 5.265546e-05 1.478804e-03 < Transition dipole moment: 6 -> 49 -4.403675e-03 -4.770552e-04 -4.128247e-05 4.429632e-03 -1.119303e-02 -1.212554e-03 -1.049296e-04 1.125900e-02 < Transition dipole moment: 7 -> 8 2.378488e-01 4.069823e-02 2.825567e-03 2.413221e-01 6.045514e-01 1.034446e-01 7.181877e-03 6.133798e-01 < Transition dipole moment: 7 -> 9 3.111566e-02 1.591176e-02 3.222307e-03 3.509632e-02 7.908814e-02 4.044366e-02 8.190288e-03 8.920597e-02 < Transition dipole moment: 7 -> 10 1.012055e-02 6.396808e-02 2.749773e-02 7.035955e-02 2.572388e-02 1.625907e-01 6.989227e-02 1.788362e-01 < Transition dipole moment: 7 -> 11 1.976099e-02 1.371225e-02 6.637764e-03 2.495160e-02 5.022744e-02 3.485308e-02 1.687152e-02 6.342067e-02 < Transition dipole moment: 7 -> 12 1.979711e-01 5.122339e-02 4.600921e-03 2.045423e-01 5.031925e-01 1.301969e-01 1.169438e-02 5.198948e-01 < Transition dipole moment: 7 -> 13 2.475163e-02 -1.709825e-03 8.126696e-04 2.482393e-02 6.291239e-02 -4.345944e-03 2.065600e-03 6.309614e-02 < Transition dipole moment: 7 -> 14 -1.363025e-02 7.600033e-03 2.272715e-03 1.577052e-02 -3.464464e-02 1.931736e-02 5.776667e-03 4.008468e-02 < Transition dipole moment: 7 -> 15 -6.527793e-03 -4.517642e-03 -1.726478e-03 8.124156e-03 -1.659200e-02 -1.148270e-02 -4.388271e-03 2.064955e-02 < Transition dipole moment: 7 -> 16 -4.472493e-03 -3.149942e-03 -6.916539e-04 5.513957e-03 -1.136795e-02 -8.006356e-03 -1.758009e-03 1.401508e-02 < Transition dipole moment: 7 -> 17 -9.763346e-03 -1.480413e-03 -8.299936e-04 9.909765e-03 -2.481596e-02 -3.762834e-03 -2.109634e-03 2.518812e-02 < Transition dipole moment: 7 -> 18 6.110586e-02 1.603491e-02 2.250603e-03 6.321479e-02 1.553156e-01 4.075668e-02 5.720464e-03 1.606760e-01 < Transition dipole moment: 7 -> 19 -4.722670e-03 2.280713e-03 8.887086e-05 5.245299e-03 -1.200383e-02 5.796996e-03 2.258872e-04 1.333222e-02 < Transition dipole moment: 7 -> 20 -1.005433e-02 -2.402843e-03 -1.275975e-03 1.041592e-02 -2.555557e-02 -6.107420e-03 -3.243205e-03 2.647463e-02 < Transition dipole moment: 7 -> 21 -3.077076e-03 6.009392e-03 2.210996e-03 7.104203e-03 -7.821149e-03 1.527435e-02 5.619792e-03 1.805709e-02 < Transition dipole moment: 7 -> 22 -3.778347e-03 -1.076442e-03 -1.141350e-04 3.930352e-03 -9.603603e-03 -2.736044e-03 -2.901022e-04 9.989959e-03 < Transition dipole moment: 7 -> 23 -2.392478e-02 -5.292344e-03 -6.302406e-04 2.451125e-02 -6.081074e-02 -1.345180e-02 -1.601912e-03 6.230139e-02 < Transition dipole moment: 7 -> 24 1.215605e-03 3.023560e-04 3.365691e-04 1.297071e-03 3.089760e-03 7.685124e-04 8.554735e-04 3.296826e-03 < Transition dipole moment: 7 -> 25 9.680290e-03 -9.835658e-04 1.726116e-04 9.731660e-03 2.460485e-02 -2.499975e-03 4.387351e-04 2.473542e-02 < Transition dipole moment: 7 -> 26 2.513579e-02 -9.766461e-04 1.591222e-03 2.520503e-02 6.388881e-02 -2.482387e-03 4.044484e-03 6.406481e-02 < Transition dipole moment: 7 -> 27 3.792137e-02 -1.144044e-02 -1.749635e-03 3.964814e-02 9.638652e-02 -2.907870e-02 -4.447129e-03 1.007755e-01 < Transition dipole moment: 7 -> 28 6.027548e-04 -1.187049e-03 -9.089898e-04 1.612036e-03 1.532050e-03 -3.017178e-03 -2.310422e-03 4.097389e-03 < Transition dipole moment: 7 -> 29 -1.164175e-02 -1.697647e-03 -9.189632e-04 1.180071e-02 -2.959038e-02 -4.314990e-03 -2.335772e-03 2.999442e-02 < Transition dipole moment: 7 -> 30 1.511087e-03 -9.276298e-04 -2.268227e-04 1.787549e-03 3.840801e-03 -2.357800e-03 -5.765259e-04 4.543496e-03 < Transition dipole moment: 7 -> 31 -3.036639e-02 1.542882e-02 -2.361226e-03 3.414295e-02 -7.718367e-02 3.921614e-02 -6.001639e-03 8.678275e-02 < Transition dipole moment: 7 -> 32 -6.246609e-04 2.784889e-04 -2.152692e-04 7.170063e-04 -1.587730e-03 7.078482e-04 -5.471600e-04 1.822449e-03 < Transition dipole moment: 7 -> 33 3.414416e-04 -1.319369e-03 -9.324267e-04 1.651283e-03 8.678582e-04 -3.353501e-03 -2.369993e-03 4.197143e-03 < Transition dipole moment: 7 -> 34 6.998879e-04 -7.047189e-05 -4.719492e-05 7.050083e-04 1.778938e-03 -1.791217e-04 -1.199576e-04 1.791953e-03 < Transition dipole moment: 7 -> 35 -7.546215e-04 3.990078e-04 -4.155288e-05 8.546271e-04 -1.918057e-03 1.014177e-03 -1.056169e-04 2.172246e-03 < Transition dipole moment: 7 -> 36 -9.533488e-04 -1.371777e-04 -8.772816e-07 9.631679e-04 -2.423171e-03 -3.486711e-04 -2.229828e-06 2.448129e-03 < Transition dipole moment: 7 -> 37 -1.929549e-03 1.020674e-04 6.222115e-06 1.932256e-03 -4.904425e-03 2.594294e-04 1.581504e-05 4.911307e-03 < Transition dipole moment: 7 -> 38 -4.606137e-03 -1.864242e-03 -6.154673e-04 5.007065e-03 -1.170763e-02 -4.738432e-03 -1.564362e-03 1.272669e-02 < Transition dipole moment: 7 -> 39 3.252585e-03 9.378040e-04 -2.366943e-04 3.393348e-03 8.267249e-03 2.383661e-03 -6.016171e-04 8.625032e-03 < Transition dipole moment: 7 -> 40 1.814222e-03 6.466599e-04 8.984884e-05 1.928119e-03 4.611293e-03 1.643646e-03 2.283730e-04 4.900791e-03 < Transition dipole moment: 7 -> 41 1.028097e-03 5.762299e-04 2.723693e-04 1.209632e-03 2.613162e-03 1.464631e-03 6.922938e-04 3.074578e-03 < Transition dipole moment: 7 -> 42 5.797987e-04 2.741132e-05 8.518077e-06 5.805088e-04 1.473701e-03 6.967265e-05 2.165080e-05 1.475506e-03 < Transition dipole moment: 7 -> 43 -1.097044e-03 1.112408e-04 -1.570570e-06 1.102671e-03 -2.788408e-03 2.827459e-04 -3.991993e-06 2.802710e-03 < Transition dipole moment: 7 -> 44 -6.790854e-04 -1.701029e-05 -1.300084e-06 6.792997e-04 -1.726063e-03 -4.323584e-05 -3.304485e-06 1.726608e-03 < Transition dipole moment: 7 -> 45 6.663770e-04 5.018733e-04 2.086211e-04 8.599174e-04 1.693762e-03 1.275635e-03 5.302621e-04 2.185693e-03 < Transition dipole moment: 7 -> 46 2.677159e-03 7.217037e-04 3.934974e-05 2.773010e-03 6.804661e-03 1.834388e-03 1.000171e-04 7.048290e-03 < Transition dipole moment: 7 -> 47 -1.055573e-03 -4.853934e-04 -3.866884e-05 1.162470e-03 -2.683001e-03 -1.233747e-03 -9.828641e-05 2.954706e-03 < Transition dipole moment: 7 -> 48 -6.622396e-04 -1.839370e-04 -1.095070e-04 6.959783e-04 -1.683245e-03 -4.675212e-04 -2.783391e-04 1.769001e-03 < Transition dipole moment: 7 -> 49 -4.909790e-04 1.784330e-05 1.209181e-06 4.913046e-04 -1.247944e-03 4.535315e-05 3.073432e-06 1.248772e-03 < Transition dipole moment: 8 -> 9 -2.064440e-02 2.653948e-03 -4.134801e-03 2.122101e-02 -5.247284e-02 6.745663e-03 -1.050962e-02 5.393844e-02 < Transition dipole moment: 8 -> 10 -2.060836e-01 -4.751839e-02 3.534941e-03 2.115206e-01 -5.238124e-01 -1.207797e-01 8.984925e-03 5.376317e-01 < Transition dipole moment: 8 -> 11 -7.000878e-02 -1.422029e-02 -7.121897e-04 7.144195e-02 -1.779446e-01 -3.614437e-02 -1.810206e-03 1.815874e-01 < Transition dipole moment: 8 -> 12 -7.066481e-02 5.173710e-02 -2.746379e-02 9.178509e-02 -1.796121e-01 1.315026e-01 -6.980599e-02 2.332945e-01 < Transition dipole moment: 8 -> 13 4.778464e-03 -1.060055e-03 -1.442770e-04 4.896759e-03 1.214565e-02 -2.694391e-03 -3.667157e-04 1.244632e-02 < Transition dipole moment: 8 -> 14 -2.429363e-02 -4.922972e-03 2.738396e-04 2.478893e-02 -6.174827e-02 -1.251295e-02 6.960311e-04 6.300720e-02 < Transition dipole moment: 8 -> 15 1.490714e-02 4.177544e-03 -8.467661e-04 1.550457e-02 3.789018e-02 1.061826e-02 -2.152265e-03 3.940870e-02 < Transition dipole moment: 8 -> 16 1.154664e-02 -1.288886e-03 5.140740e-04 1.162972e-02 2.934863e-02 -3.276023e-03 1.306646e-03 2.955979e-02 < Transition dipole moment: 8 -> 17 7.748242e-03 -1.674837e-04 4.643905e-04 7.763953e-03 1.969407e-02 -4.257012e-04 1.180363e-03 1.973400e-02 < Transition dipole moment: 8 -> 18 -3.173327e-02 1.304783e-02 -7.532428e-03 3.512810e-02 -8.065795e-02 3.316427e-02 -1.914553e-02 8.928675e-02 < Transition dipole moment: 8 -> 19 2.016128e-02 -3.106179e-03 9.585522e-05 2.039938e-02 5.124488e-02 -7.895122e-03 2.436397e-04 5.185007e-02 < Transition dipole moment: 8 -> 20 1.269003e-02 3.184097e-03 3.032925e-04 1.308691e-02 3.225484e-02 8.093169e-03 7.708928e-04 3.326362e-02 < Transition dipole moment: 8 -> 21 -1.300664e-02 -4.461306e-03 8.704559e-04 1.377801e-02 -3.305958e-02 -1.133951e-02 2.212479e-03 3.502021e-02 < Transition dipole moment: 8 -> 22 -1.372697e-03 -7.387463e-04 3.548224e-04 1.598731e-03 -3.489049e-03 -1.877706e-03 9.018687e-04 4.063571e-03 < Transition dipole moment: 8 -> 23 5.015177e-03 -4.859238e-03 2.112878e-03 7.295783e-03 1.274731e-02 -1.235095e-02 5.370400e-03 1.854403e-02 < Transition dipole moment: 8 -> 24 -3.337146e-03 -1.992880e-03 3.019133e-04 3.898623e-03 -8.482180e-03 -5.065396e-03 7.673872e-04 9.909314e-03 < Transition dipole moment: 8 -> 25 2.837364e-03 -4.450400e-04 5.368376e-05 2.872556e-03 7.211862e-03 -1.131179e-03 1.364505e-04 7.301311e-03 < Transition dipole moment: 8 -> 26 -1.012552e-01 6.180726e-03 -2.765290e-03 1.014814e-01 -2.573652e-01 1.570984e-02 -7.028666e-03 2.579400e-01 < Transition dipole moment: 8 -> 27 -1.582807e-02 -1.312246e-03 -6.792163e-04 1.589689e-02 -4.023095e-02 -3.335398e-03 -1.726396e-03 4.040587e-02 < Transition dipole moment: 8 -> 28 -2.091794e-02 1.463620e-03 1.326314e-03 2.101098e-02 -5.316810e-02 3.720152e-03 3.371155e-03 5.340460e-02 < Transition dipole moment: 8 -> 29 -5.993321e-02 6.691737e-03 2.313924e-03 6.035001e-02 -1.523351e-01 1.700870e-02 5.881410e-03 1.533944e-01 < Transition dipole moment: 8 -> 30 -6.374525e-03 1.789114e-03 -1.264641e-04 6.622045e-03 -1.620243e-02 4.547475e-03 -3.214397e-04 1.683156e-02 < Transition dipole moment: 8 -> 31 6.866474e-03 1.031496e-02 -1.741998e-03 1.251325e-02 1.745284e-02 2.621801e-02 -4.427719e-03 3.180551e-02 < Transition dipole moment: 8 -> 32 4.917551e-03 1.842787e-04 -1.650030e-04 4.923768e-03 1.249917e-02 4.683899e-04 -4.193958e-04 1.251497e-02 < Transition dipole moment: 8 -> 33 1.937703e-03 1.823198e-03 -3.230873e-04 2.680136e-03 4.925150e-03 4.634107e-03 -8.212061e-04 6.812226e-03 < Transition dipole moment: 8 -> 34 -9.782321e-05 4.059218e-04 -8.996121e-05 4.271240e-04 -2.486418e-04 1.031751e-03 -2.286586e-04 1.085641e-03 < Transition dipole moment: 8 -> 35 4.202354e-04 5.316518e-04 -9.281091e-05 6.840068e-04 1.068132e-03 1.351324e-03 -2.359019e-04 1.738572e-03 < Transition dipole moment: 8 -> 36 7.883571e-04 -3.111288e-04 9.265633e-05 8.525803e-04 2.003804e-03 -7.908106e-04 2.355089e-04 2.167043e-03 < Transition dipole moment: 8 -> 37 -1.343905e-03 -4.279832e-04 8.280406e-05 1.412837e-03 -3.415868e-03 -1.087825e-03 2.104670e-04 3.591074e-03 < Transition dipole moment: 8 -> 38 4.668923e-03 1.705527e-04 6.201217e-04 4.713012e-03 1.186722e-02 4.335017e-04 1.576193e-03 1.197928e-02 < Transition dipole moment: 8 -> 39 2.352994e-03 2.175206e-03 -8.775731e-04 3.322384e-03 5.980716e-03 5.528823e-03 -2.230569e-03 8.444660e-03 < Transition dipole moment: 8 -> 40 -3.228698e-04 3.765256e-04 -2.188950e-04 5.421545e-04 -8.206532e-04 9.570329e-04 -5.563757e-04 1.378019e-03 < Transition dipole moment: 8 -> 41 -2.425063e-03 -6.114006e-04 -1.734285e-05 2.501008e-03 -6.163895e-03 -1.554026e-03 -4.408114e-05 6.356929e-03 < Transition dipole moment: 8 -> 42 -8.390128e-04 1.902174e-04 -4.631147e-05 8.615508e-04 -2.132558e-03 4.834845e-04 -1.177120e-04 2.189844e-03 < Transition dipole moment: 8 -> 43 -7.301625e-04 -1.311376e-04 2.136599e-05 7.421529e-04 -1.855888e-03 -3.333187e-04 5.430695e-05 1.886365e-03 < Transition dipole moment: 8 -> 44 6.056047e-04 -2.229258e-04 4.444768e-05 6.468606e-04 1.539294e-03 -5.666210e-04 1.129747e-04 1.644156e-03 < Transition dipole moment: 8 -> 45 -2.314333e-03 -3.780890e-04 -5.252719e-05 2.345602e-03 -5.882449e-03 -9.610065e-04 -1.335108e-04 5.961927e-03 < Transition dipole moment: 8 -> 46 -2.830911e-04 9.565441e-04 -4.736749e-04 1.104303e-03 -7.195459e-04 2.431293e-03 -1.203962e-03 2.806859e-03 < Transition dipole moment: 8 -> 47 -2.254569e-05 -3.170973e-04 1.960710e-04 3.735008e-04 -5.730543e-05 -8.059812e-04 4.983629e-04 9.493447e-04 < Transition dipole moment: 8 -> 48 8.657998e-04 3.123210e-04 -3.247414e-06 9.204152e-04 2.200644e-03 7.938410e-04 -8.254105e-06 2.339463e-03 < Transition dipole moment: 8 -> 49 -2.814276e-04 -1.058873e-04 2.385317e-05 3.016332e-04 -7.153177e-04 -2.691388e-04 6.062871e-05 7.666753e-04 < Transition dipole moment: 9 -> 10 3.301778e-02 9.117299e-03 1.049051e-03 3.426951e-02 8.392283e-02 2.317387e-02 2.666421e-03 8.710442e-02 < Transition dipole moment: 9 -> 11 -3.036444e-01 -4.408853e-02 -2.621268e-03 3.068397e-01 -7.717873e-01 -1.120619e-01 -6.662600e-03 7.799089e-01 < Transition dipole moment: 9 -> 12 6.685471e-02 1.129556e-03 2.063319e-03 6.689608e-02 1.699278e-01 2.871045e-03 5.244434e-03 1.700329e-01 < Transition dipole moment: 9 -> 13 1.069535e-01 5.568848e-02 4.407990e-03 1.206636e-01 2.718488e-01 1.415460e-01 1.120400e-02 3.066962e-01 < Transition dipole moment: 9 -> 14 -6.042980e-02 -1.847100e-02 -1.011437e-05 6.318970e-02 -1.535973e-01 -4.694860e-02 -2.570818e-05 1.606122e-01 < Transition dipole moment: 9 -> 15 9.661396e-03 -4.254724e-03 -1.457573e-03 1.065691e-02 2.455682e-02 -1.081443e-02 -3.704781e-03 2.708717e-02 < Transition dipole moment: 9 -> 16 -3.116825e-02 2.130650e-02 6.501746e-03 3.831056e-02 -7.922179e-02 5.415572e-02 1.652579e-02 9.737575e-02 < Transition dipole moment: 9 -> 17 -7.199200e-02 9.918864e-03 4.934680e-03 7.283943e-02 -1.829854e-01 2.521124e-02 1.254271e-02 1.851394e-01 < Transition dipole moment: 9 -> 18 2.682783e-02 -4.043737e-03 -9.358625e-04 2.714701e-02 6.818955e-02 -1.027816e-02 -2.378726e-03 6.900083e-02 < Transition dipole moment: 9 -> 19 -8.744196e-02 3.308309e-02 1.220541e-02 9.428445e-02 -2.222553e-01 8.408884e-02 3.102306e-02 2.396472e-01 < Transition dipole moment: 9 -> 20 6.536188e-02 9.162188e-03 3.342811e-04 6.600176e-02 1.661334e-01 2.328796e-02 8.496579e-04 1.677598e-01 < Transition dipole moment: 9 -> 21 -2.497232e-03 9.704289e-04 2.443300e-04 2.690278e-03 -6.347332e-03 2.466585e-03 6.210250e-04 6.838006e-03 < Transition dipole moment: 9 -> 22 7.731630e-03 2.200717e-04 -1.463918e-03 7.872077e-03 1.965185e-02 5.593666e-04 -3.720910e-03 2.000883e-02 < Transition dipole moment: 9 -> 23 -9.690100e-04 8.377741e-04 -9.029690e-05 1.284134e-03 -2.462978e-03 2.129410e-03 -2.295119e-04 3.263943e-03 < Transition dipole moment: 9 -> 24 -2.490491e-02 -3.982813e-03 3.288783e-04 2.522351e-02 -6.330197e-02 -1.012330e-02 8.359255e-04 6.411177e-02 < Transition dipole moment: 9 -> 25 2.477609e-02 4.990742e-03 2.818766e-04 2.527532e-02 6.297456e-02 1.268520e-02 7.164590e-04 6.424347e-02 < Transition dipole moment: 9 -> 26 4.904459e-03 -7.917348e-04 3.072193e-04 4.977444e-03 1.246589e-02 -2.012389e-03 7.808736e-04 1.265140e-02 < Transition dipole moment: 9 -> 27 2.404280e-03 -5.680298e-05 -1.420805e-04 2.409144e-03 6.111072e-03 -1.443788e-04 -3.611326e-04 6.123435e-03 < Transition dipole moment: 9 -> 28 1.597474e-02 -7.263261e-03 -1.339340e-03 1.759946e-02 4.060374e-02 -1.846137e-02 -3.404265e-03 4.473337e-02 < Transition dipole moment: 9 -> 29 -2.632662e-03 2.894342e-03 1.003725e-03 4.039256e-03 -6.691561e-03 7.356684e-03 2.551215e-03 1.026677e-02 < Transition dipole moment: 9 -> 30 3.318892e-02 -2.877849e-03 -1.896580e-04 3.331400e-02 8.435784e-02 -7.314764e-03 -4.820628e-04 8.467576e-02 < Transition dipole moment: 9 -> 31 8.606721e-04 -1.422945e-04 -4.187529e-05 8.733601e-04 2.187611e-03 -3.616766e-04 -1.064364e-04 2.219860e-03 < Transition dipole moment: 9 -> 32 -1.953624e-02 -4.154940e-03 -2.907156e-03 2.018365e-02 -4.965619e-02 -1.056080e-02 -7.389256e-03 5.130174e-02 < Transition dipole moment: 9 -> 33 3.126037e-03 9.628531e-04 5.039473e-04 3.309555e-03 7.945596e-03 2.447329e-03 1.280906e-03 8.412053e-03 < Transition dipole moment: 9 -> 34 1.132611e-02 7.916160e-04 7.031599e-04 1.137549e-02 2.878811e-02 2.012088e-03 1.787254e-03 2.891363e-02 < Transition dipole moment: 9 -> 35 2.744823e-02 1.372621e-02 5.595177e-04 3.069409e-02 6.976646e-02 3.488855e-02 1.422153e-03 7.801662e-02 < Transition dipole moment: 9 -> 36 -6.874911e-04 5.918339e-03 2.487114e-03 6.456401e-03 -1.747428e-03 1.504292e-02 6.321614e-03 1.641054e-02 < Transition dipole moment: 9 -> 37 -2.975714e-02 -1.179063e-02 -5.357576e-04 3.201239e-02 -7.563512e-02 -2.996879e-02 -1.361760e-03 8.136740e-02 < Transition dipole moment: 9 -> 38 5.717403e-04 6.593650e-04 6.892722e-05 8.754428e-04 1.453219e-03 1.675939e-03 1.751956e-04 2.225154e-03 < Transition dipole moment: 9 -> 39 5.446667e-04 -3.565184e-05 -4.070211e-05 5.473477e-04 1.384405e-03 -9.061796e-05 -1.034545e-04 1.391219e-03 < Transition dipole moment: 9 -> 40 -1.207570e-02 2.218969e-03 -4.577667e-04 1.228641e-02 -3.069337e-02 5.640058e-03 -1.163527e-03 3.122895e-02 < Transition dipole moment: 9 -> 41 -4.206505e-03 -1.343427e-03 -1.163063e-04 4.417353e-03 -1.069187e-02 -3.414652e-03 -2.956213e-04 1.122779e-02 < Transition dipole moment: 9 -> 42 2.163136e-03 -3.211141e-03 -1.292986e-03 4.081960e-03 5.498143e-03 -8.161909e-03 -3.286442e-03 1.037531e-02 < Transition dipole moment: 9 -> 43 -1.194736e-02 -4.720495e-03 -2.558785e-04 1.284865e-02 -3.036716e-02 -1.199831e-02 -6.503783e-04 3.265803e-02 < Transition dipole moment: 9 -> 44 -3.680105e-03 1.614199e-03 7.601172e-04 4.089815e-03 -9.353895e-03 4.102884e-03 1.932026e-03 1.039527e-02 < Transition dipole moment: 9 -> 45 -3.330567e-04 -2.553171e-04 -7.283359e-05 4.259323e-04 -8.465459e-04 -6.489514e-04 -1.851246e-04 1.082612e-03 < Transition dipole moment: 9 -> 46 -1.539436e-04 -1.114364e-04 -3.597442e-05 1.934189e-04 -3.912857e-04 -2.832431e-04 -9.143788e-05 4.916218e-04 < Transition dipole moment: 9 -> 47 -3.746079e-03 2.370414e-04 -3.224631e-05 3.753710e-03 -9.521586e-03 6.024993e-04 -8.196196e-05 9.540981e-03 < Transition dipole moment: 9 -> 48 3.247366e-03 6.076148e-04 -7.052728e-06 3.303730e-03 8.253983e-03 1.544403e-03 -1.792625e-05 8.397246e-03 < Transition dipole moment: 9 -> 49 -5.939557e-03 -2.222680e-03 -1.063059e-04 6.342708e-03 -1.509685e-02 -5.649491e-03 -2.702027e-04 1.612156e-02 < Transition dipole moment: 10 -> 11 -1.033494e-01 1.597661e-03 1.314111e-03 1.033701e-01 -2.626881e-01 4.060849e-03 3.340137e-03 2.627407e-01 < Transition dipole moment: 10 -> 12 -3.202431e-01 -4.087579e-02 1.594395e-04 3.228413e-01 -8.139770e-01 -1.038959e-01 4.052548e-04 8.205810e-01 < Transition dipole moment: 10 -> 13 5.543500e-03 5.300586e-03 -3.282079e-03 8.342580e-03 1.409017e-02 1.347275e-02 -8.342215e-03 2.120473e-02 < Transition dipole moment: 10 -> 14 2.191182e-02 1.037678e-02 6.220564e-03 2.502999e-02 5.569429e-02 2.637514e-02 1.581110e-02 6.361991e-02 < Transition dipole moment: 10 -> 15 5.603069e-02 6.215908e-03 -1.641102e-03 5.639831e-02 1.424158e-01 1.579927e-02 -4.171266e-03 1.433502e-01 < Transition dipole moment: 10 -> 16 -1.967914e-02 -7.088710e-03 -1.015016e-03 2.094155e-02 -5.001940e-02 -1.801771e-02 -2.579915e-03 5.322813e-02 < Transition dipole moment: 10 -> 17 -1.543613e-02 -5.320274e-03 3.827535e-04 1.633175e-02 -3.923473e-02 -1.352279e-02 9.728626e-04 4.151116e-02 < Transition dipole moment: 10 -> 18 -5.930273e-02 -3.076960e-03 3.605143e-04 5.938359e-02 -1.507325e-01 -7.820854e-03 9.163362e-04 1.509381e-01 < Transition dipole moment: 10 -> 19 -3.984220e-02 -1.656662e-02 -7.279167e-04 4.315534e-02 -1.012688e-01 -4.210815e-02 -1.850180e-03 1.096900e-01 < Transition dipole moment: 10 -> 20 1.324502e-02 -2.763226e-05 4.838139e-04 1.325389e-02 3.366550e-02 -7.023422e-05 1.229733e-03 3.368803e-02 < Transition dipole moment: 10 -> 21 -4.232704e-03 5.138828e-03 5.923538e-04 6.683878e-03 -1.075846e-02 1.306160e-02 1.505613e-03 1.698873e-02 < Transition dipole moment: 10 -> 22 -1.992485e-03 3.493928e-05 4.439990e-05 1.993286e-03 -5.064392e-03 8.880682e-05 1.128533e-04 5.066428e-03 < Transition dipole moment: 10 -> 23 2.837446e-02 3.779564e-03 -2.811870e-05 2.862510e-02 7.212071e-02 9.606695e-03 -7.147062e-05 7.275775e-02 < Transition dipole moment: 10 -> 24 -5.262831e-03 7.469797e-04 -3.686852e-04 5.328348e-03 -1.337678e-02 1.898633e-03 -9.371044e-04 1.354331e-02 < Transition dipole moment: 10 -> 25 -1.374948e-03 5.891489e-04 -4.684527e-04 1.567490e-03 -3.494770e-03 1.497467e-03 -1.190688e-03 3.984164e-03 < Transition dipole moment: 10 -> 26 2.039374e-02 5.930216e-03 4.463509e-04 2.124315e-02 5.183573e-02 1.507311e-02 1.134511e-03 5.399471e-02 < Transition dipole moment: 10 -> 27 3.291362e-02 -1.446157e-02 -8.056829e-04 3.595960e-02 8.365809e-02 -3.675766e-02 -2.047842e-03 9.140020e-02 < Transition dipole moment: 10 -> 28 1.242375e-02 -5.566812e-04 1.922024e-04 1.243770e-02 3.157802e-02 -1.414943e-03 4.885298e-04 3.161348e-02 < Transition dipole moment: 10 -> 29 5.614035e-03 4.246886e-03 5.167373e-04 7.058360e-03 1.426946e-02 1.079451e-02 1.313415e-03 1.794057e-02 < Transition dipole moment: 10 -> 30 -9.703308e-03 2.421271e-03 -3.440745e-04 1.000675e-02 -2.466335e-02 6.154259e-03 -8.745504e-04 2.543464e-02 < Transition dipole moment: 10 -> 31 -2.825180e-02 6.558783e-03 1.295280e-03 2.903204e-02 -7.180893e-02 1.667077e-02 3.292274e-03 7.379211e-02 < Transition dipole moment: 10 -> 32 1.082941e-02 3.851543e-03 1.947319e-04 1.149558e-02 2.752562e-02 9.789647e-03 4.949593e-04 2.921887e-02 < Transition dipole moment: 10 -> 33 1.277498e-03 -2.326665e-03 -3.660289e-04 2.679431e-03 3.247077e-03 -5.913794e-03 -9.303528e-04 6.810435e-03 < Transition dipole moment: 10 -> 34 -2.243646e-03 -1.166955e-03 -1.681978e-04 2.534566e-03 -5.702781e-03 -2.966105e-03 -4.275163e-04 6.442224e-03 < Transition dipole moment: 10 -> 35 -4.518997e-04 -2.660688e-04 -1.052716e-03 1.176102e-03 -1.148615e-03 -6.762795e-04 -2.675737e-03 2.989354e-03 < Transition dipole moment: 10 -> 36 -9.431541e-03 -3.483239e-03 -1.622394e-04 1.005551e-02 -2.397259e-02 -8.853512e-03 -4.123715e-04 2.555856e-02 < Transition dipole moment: 10 -> 37 1.292619e-03 7.509772e-05 9.109644e-04 1.583148e-03 3.285509e-03 1.908794e-04 2.315441e-03 4.023962e-03 < Transition dipole moment: 10 -> 38 -5.225466e-04 -1.363564e-03 -5.689752e-04 1.567193e-03 -1.328181e-03 -3.465834e-03 -1.446191e-03 3.983408e-03 < Transition dipole moment: 10 -> 39 4.681444e-04 3.139700e-04 -3.321157e-04 6.542455e-04 1.189905e-03 7.980322e-04 -8.441540e-04 1.662926e-03 < Transition dipole moment: 10 -> 40 -1.232435e-03 2.493709e-04 -1.051883e-05 1.257454e-03 -3.132537e-03 6.338377e-04 -2.673619e-05 3.196131e-03 < Transition dipole moment: 10 -> 41 -1.375970e-03 1.385097e-07 -9.820301e-05 1.379470e-03 -3.497368e-03 3.520567e-07 -2.496072e-04 3.506264e-03 < Transition dipole moment: 10 -> 42 4.795624e-03 1.748775e-03 7.624245e-05 5.105100e-03 1.218926e-02 4.444944e-03 1.937890e-04 1.297587e-02 < Transition dipole moment: 10 -> 43 8.383974e-04 7.081213e-05 3.443122e-04 9.091070e-04 2.130994e-03 1.799865e-04 8.751545e-04 2.310720e-03 < Transition dipole moment: 10 -> 44 -3.462490e-03 -1.238104e-03 6.034738e-06 3.677197e-03 -8.800775e-03 -3.146947e-03 1.533878e-05 9.346505e-03 < Transition dipole moment: 10 -> 45 1.660453e-03 1.183580e-03 5.268293e-04 2.106066e-03 4.220452e-03 3.008361e-03 1.339067e-03 5.353088e-03 < Transition dipole moment: 10 -> 46 -4.772946e-04 2.499576e-04 -4.038840e-05 5.402963e-04 -1.213162e-03 6.353289e-04 -1.026571e-04 1.373297e-03 < Transition dipole moment: 10 -> 47 1.262544e-04 5.430730e-05 1.206548e-05 1.379675e-04 3.209067e-04 1.380354e-04 3.066741e-05 3.506784e-04 < Transition dipole moment: 10 -> 48 7.832651e-04 2.596197e-05 4.701942e-05 7.851045e-04 1.990862e-03 6.598877e-05 1.195115e-04 1.995537e-03 < Transition dipole moment: 10 -> 49 3.825421e-04 1.845926e-05 1.702260e-04 4.191134e-04 9.723252e-04 4.691877e-05 4.326714e-04 1.065280e-03 < Transition dipole moment: 11 -> 12 -2.078569e-02 -1.828034e-04 -1.580196e-04 2.078710e-02 -5.283198e-02 -4.646399e-04 -4.016459e-04 5.283555e-02 < Transition dipole moment: 11 -> 13 4.891197e-02 -4.157888e-02 1.376533e-02 6.565568e-02 1.243219e-01 -1.056830e-01 3.498800e-02 1.668801e-01 < Transition dipole moment: 11 -> 14 2.172086e-03 2.710186e-02 -5.898519e-03 2.782124e-02 5.520892e-03 6.888608e-02 -1.499254e-02 7.071456e-02 < Transition dipole moment: 11 -> 15 -1.279489e-02 -3.966616e-03 6.173314e-04 1.340986e-02 -3.252138e-02 -1.008214e-02 1.569100e-03 3.408448e-02 < Transition dipole moment: 11 -> 16 7.369814e-02 3.028679e-02 -1.597559e-03 7.969478e-02 1.873220e-01 7.698137e-02 -4.060591e-03 2.025640e-01 < Transition dipole moment: 11 -> 17 1.023752e-01 2.090662e-02 -1.184548e-03 1.044949e-01 2.602119e-01 5.313934e-02 -3.010822e-03 2.655995e-01 < Transition dipole moment: 11 -> 18 -2.119993e-02 -4.220649e-03 4.652341e-04 2.162100e-02 -5.388487e-02 -1.072782e-02 1.182507e-03 5.495511e-02 < Transition dipole moment: 11 -> 19 1.572767e-01 4.255202e-02 -2.637720e-03 1.629527e-01 3.997576e-01 1.081565e-01 -6.704417e-03 4.141847e-01 < Transition dipole moment: 11 -> 20 -1.207849e-02 -4.974417e-03 -3.798481e-04 1.306825e-02 -3.070047e-02 -1.264371e-02 -9.654777e-04 3.321618e-02 < Transition dipole moment: 11 -> 21 -4.534866e-03 1.162200e-03 6.480763e-05 4.681871e-03 -1.152648e-02 2.954017e-03 1.647246e-04 1.190013e-02 < Transition dipole moment: 11 -> 22 2.608155e-02 3.735223e-03 4.217892e-04 2.635104e-02 6.629271e-02 9.493991e-03 1.072082e-03 6.697767e-02 < Transition dipole moment: 11 -> 23 -6.232972e-03 -7.702093e-04 -2.063832e-04 6.283770e-03 -1.584264e-02 -1.957677e-03 -5.245740e-04 1.597175e-02 < Transition dipole moment: 11 -> 24 3.770639e-02 -1.575475e-03 3.102941e-03 3.786663e-02 9.584009e-02 -4.004459e-03 7.886890e-03 9.624740e-02 < Transition dipole moment: 11 -> 25 3.558177e-03 -1.269786e-02 1.600289e-03 1.328372e-02 9.043986e-03 -3.227475e-02 4.067529e-03 3.376386e-02 < Transition dipole moment: 11 -> 26 4.622887e-03 1.148396e-03 2.145045e-04 4.768219e-03 1.175021e-02 2.918933e-03 5.452161e-04 1.211961e-02 < Transition dipole moment: 11 -> 27 1.143869e-02 -2.394850e-03 -5.937811e-05 1.168685e-02 2.907426e-02 -6.087102e-03 -1.509241e-04 2.970502e-02 < Transition dipole moment: 11 -> 28 -3.393479e-02 2.658874e-03 -3.777482e-04 3.404089e-02 -8.625365e-02 6.758184e-03 -9.601403e-04 8.652333e-02 < Transition dipole moment: 11 -> 29 1.674555e-02 -2.200856e-04 2.161761e-04 1.674839e-02 4.256294e-02 -5.594018e-04 5.494650e-04 4.257016e-02 < Transition dipole moment: 11 -> 30 5.650512e-02 -5.715821e-03 1.821377e-03 5.682268e-02 1.436217e-01 -1.452817e-02 4.629480e-03 1.444289e-01 < Transition dipole moment: 11 -> 31 -8.754350e-03 2.103326e-03 2.458384e-05 9.003512e-03 -2.225134e-02 5.346123e-03 6.248589e-05 2.288465e-02 < Transition dipole moment: 11 -> 32 -3.624004e-02 -1.443447e-02 6.146564e-04 3.901374e-02 -9.211300e-02 -3.668877e-02 1.562301e-03 9.916306e-02 < Transition dipole moment: 11 -> 33 6.615132e-03 2.291868e-03 -1.464255e-04 7.002434e-03 1.681399e-02 5.825350e-03 -3.721767e-04 1.779841e-02 < Transition dipole moment: 11 -> 34 6.658106e-03 3.699570e-03 -3.124127e-05 7.616966e-03 1.692322e-02 9.403371e-03 -7.940740e-05 1.936040e-02 < Transition dipole moment: 11 -> 35 -9.430488e-03 -1.791651e-03 2.517425e-03 9.923787e-03 -2.396991e-02 -4.553923e-03 6.398658e-03 2.522376e-02 < Transition dipole moment: 11 -> 36 3.648270e-02 1.119174e-02 -5.141309e-04 3.816421e-02 9.272980e-02 2.844656e-02 -1.306791e-03 9.700377e-02 < Transition dipole moment: 11 -> 37 3.336985e-03 4.636062e-03 -2.248501e-03 6.138753e-03 8.481771e-03 1.178370e-02 -5.715119e-03 1.560316e-02 < Transition dipole moment: 11 -> 38 -4.142889e-04 -4.800774e-04 4.130702e-05 6.354650e-04 -1.053017e-03 -1.220235e-03 1.049920e-04 1.615191e-03 < Transition dipole moment: 11 -> 39 2.587507e-05 -1.052433e-04 4.770421e-05 1.184118e-04 6.576789e-05 -2.675018e-04 1.212520e-04 3.009729e-04 < Transition dipole moment: 11 -> 40 -5.058974e-03 -2.426874e-03 1.165801e-04 5.612176e-03 -1.285863e-02 -6.168500e-03 2.963171e-04 1.426473e-02 < Transition dipole moment: 11 -> 41 1.603112e-02 -2.368975e-03 -3.099997e-05 1.620524e-02 4.074705e-02 -6.021334e-03 -7.879409e-05 4.118962e-02 < Transition dipole moment: 11 -> 42 -1.844200e-02 -5.482667e-03 2.722800e-04 1.924165e-02 -4.687490e-02 -1.393555e-02 6.920669e-04 4.890741e-02 < Transition dipole moment: 11 -> 43 -8.795360e-04 2.180550e-03 -8.417528e-04 2.497384e-03 -2.235558e-03 5.542405e-03 -2.139523e-03 6.347719e-03 < Transition dipole moment: 11 -> 44 1.430718e-02 4.321469e-03 -2.792430e-04 1.494819e-02 3.636524e-02 1.098408e-02 -7.097650e-04 3.799453e-02 < Transition dipole moment: 11 -> 45 -5.468281e-04 1.727771e-04 -1.603868e-05 5.736987e-04 -1.389899e-03 4.391557e-04 -4.076627e-05 1.458197e-03 < Transition dipole moment: 11 -> 46 -1.384418e-04 1.039182e-04 5.858766e-05 1.827502e-04 -3.518840e-04 2.641338e-04 1.489150e-04 4.645047e-04 < Transition dipole moment: 11 -> 47 1.117278e-03 1.015788e-03 -7.229864e-06 1.510029e-03 2.839838e-03 2.581875e-03 -1.837648e-05 3.838111e-03 < Transition dipole moment: 11 -> 48 1.257133e-03 -1.250775e-03 -2.404738e-05 1.773527e-03 3.195315e-03 -3.179152e-03 -6.112235e-05 4.507858e-03 < Transition dipole moment: 11 -> 49 1.727427e-04 1.044628e-03 -4.248374e-04 1.140865e-03 4.390682e-04 2.655179e-03 -1.079829e-03 2.899791e-03 < Transition dipole moment: 12 -> 13 -1.091772e-02 -4.122839e-03 1.058259e-03 1.171812e-02 -2.775008e-02 -1.047921e-02 2.689827e-03 2.978449e-02 < Transition dipole moment: 12 -> 14 4.942273e-02 1.165435e-02 3.138647e-03 5.087515e-02 1.256201e-01 2.962241e-02 7.977647e-03 1.293118e-01 < Transition dipole moment: 12 -> 15 -3.055135e-02 -7.765777e-03 4.971731e-03 3.191254e-02 -7.765379e-02 -1.973864e-02 1.263688e-02 8.111360e-02 < Transition dipole moment: 12 -> 16 -2.052581e-02 -4.614440e-03 -9.884232e-04 2.106131e-02 -5.217141e-02 -1.172874e-02 -2.512322e-03 5.353253e-02 < Transition dipole moment: 12 -> 17 -1.215679e-02 7.353797e-04 -1.234709e-03 1.224144e-02 -3.089948e-02 1.869149e-03 -3.138319e-03 3.111463e-02 < Transition dipole moment: 12 -> 18 3.390991e-02 -2.972127e-03 2.551378e-03 3.413539e-02 8.619040e-02 -7.554395e-03 6.484956e-03 8.676352e-02 < Transition dipole moment: 12 -> 19 -1.659826e-02 -4.920493e-03 -3.525857e-03 1.766763e-02 -4.218858e-02 -1.250665e-02 -8.961836e-03 4.490664e-02 < Transition dipole moment: 12 -> 20 2.669829e-03 2.236679e-03 -2.013605e-04 3.488734e-03 6.786029e-03 5.685072e-03 -5.118076e-04 8.867479e-03 < Transition dipole moment: 12 -> 21 -3.275112e-02 -3.268656e-03 -3.574691e-04 3.291577e-02 -8.324506e-02 -8.308095e-03 -9.085961e-04 8.366355e-02 < Transition dipole moment: 12 -> 22 -9.175680e-03 -3.196687e-04 -1.254556e-04 9.182104e-03 -2.332226e-02 -8.125170e-04 -3.188765e-04 2.333859e-02 < Transition dipole moment: 12 -> 23 -5.291352e-02 -4.750631e-03 -1.382584e-03 5.314433e-02 -1.344928e-01 -1.207490e-02 -3.514178e-03 1.350794e-01 < Transition dipole moment: 12 -> 24 -1.029974e-02 -3.889426e-04 -6.129231e-04 1.032529e-02 -2.617934e-02 -9.885936e-04 -1.557895e-03 2.624428e-02 < Transition dipole moment: 12 -> 25 -5.497187e-03 -5.056493e-04 1.757007e-04 5.523189e-03 -1.397246e-02 -1.285233e-03 4.465868e-04 1.403855e-02 < Transition dipole moment: 12 -> 26 4.607187e-02 -5.824188e-03 1.325731e-03 4.645746e-02 1.171030e-01 -1.480361e-02 3.369674e-03 1.180831e-01 < Transition dipole moment: 12 -> 27 6.077557e-03 -4.418583e-03 6.065921e-04 7.538470e-03 1.544761e-02 -1.123092e-02 1.541804e-03 1.916088e-02 < Transition dipole moment: 12 -> 28 2.779407e-02 -1.436984e-03 6.924818e-04 2.783981e-02 7.064551e-02 -3.652449e-03 1.760114e-03 7.076175e-02 < Transition dipole moment: 12 -> 29 6.603695e-02 -5.589847e-03 1.288298e-03 6.628563e-02 1.678492e-01 -1.420798e-02 3.274528e-03 1.684813e-01 < Transition dipole moment: 12 -> 30 -8.125123e-04 1.502066e-04 7.608979e-05 8.297758e-04 -2.065201e-03 3.817872e-04 1.934010e-04 2.109080e-03 < Transition dipole moment: 12 -> 31 -7.666103e-03 -3.849418e-05 -5.794093e-04 7.688064e-03 -1.948529e-02 -9.784247e-05 -1.472712e-03 1.954111e-02 < Transition dipole moment: 12 -> 32 6.254521e-03 1.381584e-03 9.108974e-04 6.469741e-03 1.589741e-02 3.511637e-03 2.315271e-03 1.644444e-02 < Transition dipole moment: 12 -> 33 5.598481e-03 -2.477529e-04 -1.054197e-04 5.604952e-03 1.422992e-02 -6.297253e-04 -2.679502e-04 1.424637e-02 < Transition dipole moment: 12 -> 34 -1.724548e-04 -1.851844e-04 -2.759629e-04 3.744188e-04 -4.383363e-04 -4.706919e-04 -7.014280e-04 9.516779e-04 < Transition dipole moment: 12 -> 35 -4.524240e-03 -2.467601e-03 -2.365020e-04 5.158851e-03 -1.149947e-02 -6.272018e-03 -6.011283e-04 1.311249e-02 < Transition dipole moment: 12 -> 36 -4.369419e-03 -1.019949e-03 -7.259861e-04 4.545236e-03 -1.110596e-02 -2.592453e-03 -1.845273e-03 1.155284e-02 < Transition dipole moment: 12 -> 37 5.034279e-03 1.975974e-03 1.233933e-04 5.409590e-03 1.279586e-02 5.022426e-03 3.136345e-04 1.374981e-02 < Transition dipole moment: 12 -> 38 -1.009476e-02 -1.699638e-03 -5.826192e-04 1.025341e-02 -2.565834e-02 -4.320050e-03 -1.480870e-03 2.606158e-02 < Transition dipole moment: 12 -> 39 7.682753e-04 -9.497296e-04 5.923159e-04 1.357598e-03 1.952761e-03 -2.413972e-03 1.505517e-03 3.450670e-03 < Transition dipole moment: 12 -> 40 4.235798e-04 5.124350e-04 -4.658791e-05 6.664683e-04 1.076633e-03 1.302480e-03 -1.184147e-04 1.693994e-03 < Transition dipole moment: 12 -> 41 -1.837368e-03 -1.713139e-04 -2.692485e-06 1.845340e-03 -4.670126e-03 -4.354367e-04 -6.843615e-06 4.690387e-03 < Transition dipole moment: 12 -> 42 2.202876e-03 4.941868e-04 3.664572e-04 2.287176e-03 5.599154e-03 1.256098e-03 9.314416e-04 5.813423e-03 < Transition dipole moment: 12 -> 43 2.363565e-03 7.578847e-04 5.258290e-05 2.482659e-03 6.007585e-03 1.926351e-03 1.336524e-04 6.310291e-03 < Transition dipole moment: 12 -> 44 -1.469856e-03 -2.553076e-04 -2.406485e-04 1.511149e-03 -3.736002e-03 -6.489272e-04 -6.116677e-04 3.840957e-03 < Transition dipole moment: 12 -> 45 5.124048e-03 1.138087e-03 1.894907e-04 5.252335e-03 1.302403e-02 2.892728e-03 4.816374e-04 1.335011e-02 < Transition dipole moment: 12 -> 46 1.399422e-03 3.554124e-05 7.236573e-04 1.575857e-03 3.556976e-03 9.033684e-05 1.839354e-03 4.005429e-03 < Transition dipole moment: 12 -> 47 -1.538951e-03 -1.069924e-04 -1.502931e-04 1.549969e-03 -3.911624e-03 -2.719477e-04 -3.820071e-04 3.939630e-03 < Transition dipole moment: 12 -> 48 1.270410e-04 3.914939e-04 5.179179e-07 4.115910e-04 3.229060e-04 9.950785e-04 1.316416e-06 1.046160e-03 < Transition dipole moment: 12 -> 49 9.675527e-04 3.525305e-04 1.855431e-05 1.029942e-03 2.459274e-03 8.960434e-04 4.716036e-05 2.617852e-03 < Transition dipole moment: 13 -> 14 -2.772572e-01 -3.249212e-02 -1.509440e-02 2.795624e-01 -7.047176e-01 -8.258675e-02 -3.836615e-02 7.105769e-01 < Transition dipole moment: 13 -> 15 9.738031e-03 -1.686554e-03 1.046669e-03 9.938271e-03 2.475161e-02 -4.286794e-03 2.660368e-03 2.526057e-02 < Transition dipole moment: 13 -> 16 -1.503331e-01 -1.637378e-03 9.596457e-04 1.503450e-01 -3.821086e-01 -4.161799e-03 2.439177e-03 3.821390e-01 < Transition dipole moment: 13 -> 17 -1.156290e-01 -4.388638e-03 5.154637e-04 1.157134e-01 -2.938997e-01 -1.115481e-02 1.310178e-03 2.941143e-01 < Transition dipole moment: 13 -> 18 -7.349798e-02 -1.909979e-02 -5.200794e-03 7.611704e-02 -1.868133e-01 -4.854684e-02 -1.321910e-02 1.934703e-01 < Transition dipole moment: 13 -> 19 -2.428695e-01 -8.410010e-03 1.432516e-04 2.430151e-01 -6.173128e-01 -2.137612e-02 3.641093e-04 6.176829e-01 < Transition dipole moment: 13 -> 20 -7.952507e-03 2.638365e-03 -2.993470e-03 8.897427e-03 -2.021326e-02 6.706057e-03 -7.608643e-03 2.261501e-02 < Transition dipole moment: 13 -> 21 -5.176621e-03 -4.626942e-04 -6.021436e-04 5.232024e-03 -1.315766e-02 -1.176052e-03 -1.530497e-03 1.329848e-02 < Transition dipole moment: 13 -> 22 -1.034950e-02 -4.937070e-03 -1.946194e-05 1.146679e-02 -2.630582e-02 -1.254878e-02 -4.946732e-05 2.914567e-02 < Transition dipole moment: 13 -> 23 2.177915e-03 1.936044e-03 -7.418532e-05 2.914976e-03 5.535709e-03 4.920933e-03 -1.885603e-04 7.409130e-03 < Transition dipole moment: 13 -> 24 1.085278e-02 -2.213065e-03 1.489148e-03 1.117578e-02 2.758502e-02 -5.625052e-03 3.785039e-03 2.840601e-02 < Transition dipole moment: 13 -> 25 1.068071e-02 -2.520055e-03 2.781114e-03 1.132090e-02 2.714766e-02 -6.405343e-03 7.068887e-03 2.877487e-02 < Transition dipole moment: 13 -> 26 4.525446e-04 -6.418685e-04 -9.385758e-05 7.909494e-04 1.150254e-03 -1.631467e-03 -2.385622e-04 2.010393e-03 < Transition dipole moment: 13 -> 27 -3.545123e-03 1.295045e-03 4.794401e-05 3.774565e-03 -9.010806e-03 3.291677e-03 1.218616e-04 9.593989e-03 < Transition dipole moment: 13 -> 28 -2.134590e-02 -3.894088e-03 -1.284297e-03 2.173616e-02 -5.425588e-02 -9.897787e-03 -3.264357e-03 5.524783e-02 < Transition dipole moment: 13 -> 29 9.850059e-03 2.664078e-03 6.858510e-04 1.022699e-02 2.503636e-02 6.771413e-03 1.743260e-03 2.599443e-02 < Transition dipole moment: 13 -> 30 2.414212e-02 -9.507775e-03 2.437820e-03 2.606113e-02 6.136315e-02 -2.416636e-02 6.196321e-03 6.624080e-02 < Transition dipole moment: 13 -> 31 7.573236e-04 -3.182892e-04 -3.312025e-04 8.857438e-04 1.924925e-03 -8.090106e-04 -8.418329e-04 2.251337e-03 < Transition dipole moment: 13 -> 32 3.269067e-02 7.404552e-04 5.039926e-05 3.269910e-02 8.309142e-02 1.882050e-03 1.281022e-04 8.311283e-02 < Transition dipole moment: 13 -> 33 -2.066942e-03 1.022731e-03 4.357315e-04 2.346932e-03 -5.253643e-03 2.599523e-03 1.107519e-03 5.965307e-03 < Transition dipole moment: 13 -> 34 -6.762561e-03 -4.048923e-04 6.335466e-05 6.774967e-03 -1.718872e-02 -1.029134e-03 1.610315e-04 1.722025e-02 < Transition dipole moment: 13 -> 35 -9.034382e-03 1.002139e-03 1.813632e-03 9.268959e-03 -2.296311e-02 2.547184e-03 4.609794e-03 2.355935e-02 < Transition dipole moment: 13 -> 36 -4.315937e-02 -1.585755e-03 4.829493e-05 4.318852e-02 -1.097002e-01 -4.030588e-03 1.227535e-04 1.097743e-01 < Transition dipole moment: 13 -> 37 -1.031456e-02 -6.991076e-04 -2.406196e-03 1.061455e-02 -2.621700e-02 -1.776955e-03 -6.115942e-03 2.697950e-02 < Transition dipole moment: 13 -> 38 5.035929e-03 7.831993e-04 2.257749e-04 5.101466e-03 1.280006e-02 1.990695e-03 5.738627e-04 1.296664e-02 < Transition dipole moment: 13 -> 39 -1.534011e-03 -4.934247e-04 -5.525542e-05 1.612362e-03 -3.899067e-03 -1.254161e-03 -1.404453e-04 4.098215e-03 < Transition dipole moment: 13 -> 40 1.101184e-03 1.446849e-03 -6.548759e-05 1.819414e-03 2.798931e-03 3.677523e-03 -1.664529e-04 4.624489e-03 < Transition dipole moment: 13 -> 41 9.784199e-03 -1.583877e-03 3.780949e-04 9.918778e-03 2.486896e-02 -4.025813e-03 9.610216e-04 2.521103e-02 < Transition dipole moment: 13 -> 42 2.370124e-02 8.852608e-04 -1.711161e-07 2.371777e-02 6.024256e-02 2.250109e-03 -4.349338e-07 6.028457e-02 < Transition dipole moment: 13 -> 43 -6.364334e-03 -9.432015e-04 -1.457180e-03 6.596799e-03 -1.617653e-02 -2.397379e-03 -3.703782e-03 1.676739e-02 < Transition dipole moment: 13 -> 44 -1.866731e-02 -8.412943e-04 -1.097095e-04 1.868658e-02 -4.744757e-02 -2.138357e-03 -2.788538e-04 4.749655e-02 < Transition dipole moment: 13 -> 45 7.434689e-05 -1.752044e-05 -2.402356e-05 8.007220e-05 1.889710e-04 -4.453253e-05 -6.106180e-05 2.035233e-04 < Transition dipole moment: 13 -> 46 -3.542340e-04 -3.159564e-04 -1.868481e-05 4.750362e-04 -9.003733e-04 -8.030813e-04 -4.749206e-05 1.207422e-03 < Transition dipole moment: 13 -> 47 -4.424165e-04 -4.463578e-04 2.764484e-05 6.290723e-04 -1.124511e-03 -1.134529e-03 7.026618e-05 1.598943e-03 < Transition dipole moment: 13 -> 48 -1.081725e-04 3.229614e-04 -1.956388e-04 3.927848e-04 -2.749471e-04 8.208861e-04 -4.972642e-04 9.983595e-04 < Transition dipole moment: 13 -> 49 -1.541079e-03 -6.475224e-05 -4.869256e-04 1.617472e-03 -3.917034e-03 -1.645838e-04 -1.237642e-03 4.111204e-03 < Transition dipole moment: 14 -> 15 -6.581522e-02 -1.204835e-02 4.669270e-03 6.707166e-02 -1.672856e-01 -3.062385e-02 1.186810e-02 1.704792e-01 < Transition dipole moment: 14 -> 16 8.451517e-02 6.404511e-03 3.208505e-03 8.481820e-02 2.148162e-01 1.627865e-02 8.155207e-03 2.155864e-01 < Transition dipole moment: 14 -> 17 4.365862e-02 1.023070e-02 1.414451e-03 4.486360e-02 1.109692e-01 2.600384e-02 3.595176e-03 1.140319e-01 < Transition dipole moment: 14 -> 18 -2.325406e-01 -4.102118e-02 -1.044807e-02 2.363621e-01 -5.910594e-01 -1.042655e-01 -2.655634e-02 6.007727e-01 < Transition dipole moment: 14 -> 19 1.090444e-01 1.024373e-02 1.920913e-03 1.095414e-01 2.771634e-01 2.603698e-02 4.882476e-03 2.784265e-01 < Transition dipole moment: 14 -> 20 -1.829095e-02 -1.501041e-03 1.191167e-04 1.835282e-02 -4.649096e-02 -3.815267e-03 3.027644e-04 4.664822e-02 < Transition dipole moment: 14 -> 21 -9.375780e-04 -3.715096e-04 -4.217646e-04 1.093141e-03 -2.383086e-03 -9.442833e-04 -1.072019e-03 2.778488e-03 < Transition dipole moment: 14 -> 22 4.358954e-03 1.524168e-03 -1.110770e-05 4.617758e-03 1.107936e-02 3.874050e-03 -2.823297e-05 1.173717e-02 < Transition dipole moment: 14 -> 23 -1.032867e-03 6.286167e-04 1.644605e-04 1.220254e-03 -2.625286e-03 1.597785e-03 4.180170e-04 3.101577e-03 < Transition dipole moment: 14 -> 24 4.746339e-04 2.423011e-03 -7.216720e-04 2.572367e-03 1.206399e-03 6.158682e-03 -1.834308e-03 6.538306e-03 < Transition dipole moment: 14 -> 25 -1.441139e-02 -2.647825e-04 -1.252233e-03 1.446811e-02 -3.663010e-02 -6.730100e-04 -3.182858e-03 3.677428e-02 < Transition dipole moment: 14 -> 26 9.943556e-03 5.021576e-04 3.848613e-05 9.956302e-03 2.527400e-02 1.276358e-03 9.782201e-05 2.530640e-02 < Transition dipole moment: 14 -> 27 3.305267e-03 4.994801e-04 -7.115307e-04 3.417681e-03 8.401151e-03 1.269552e-03 -1.808531e-03 8.686880e-03 < Transition dipole moment: 14 -> 28 1.735629e-02 2.536390e-03 6.355940e-04 1.755215e-02 4.411530e-02 6.446862e-03 1.615519e-03 4.461313e-02 < Transition dipole moment: 14 -> 29 5.853192e-03 1.311679e-03 4.331556e-04 6.013982e-03 1.487733e-02 3.333956e-03 1.100972e-03 1.528602e-02 < Transition dipole moment: 14 -> 30 -7.171259e-03 4.809447e-03 -1.267276e-03 8.727183e-03 -1.822753e-02 1.222440e-02 -3.221096e-03 2.218229e-02 < Transition dipole moment: 14 -> 31 1.200012e-03 1.554316e-03 5.496414e-04 2.039126e-03 3.050127e-03 3.950679e-03 1.397049e-03 5.182942e-03 < Transition dipole moment: 14 -> 32 -1.388386e-02 -7.172528e-04 -1.063722e-04 1.390278e-02 -3.528925e-02 -1.823075e-03 -2.703711e-04 3.533734e-02 < Transition dipole moment: 14 -> 33 1.020798e-02 1.502060e-03 8.294227e-04 1.035118e-02 2.594610e-02 3.817856e-03 2.108183e-03 2.631009e-02 < Transition dipole moment: 14 -> 34 5.839565e-03 8.489927e-04 2.289827e-05 5.901003e-03 1.484270e-02 2.157925e-03 5.820160e-05 1.499886e-02 < Transition dipole moment: 14 -> 35 -8.179627e-04 -6.477626e-04 -8.981309e-04 1.376698e-03 -2.079054e-03 -1.646449e-03 -2.282821e-03 3.499219e-03 < Transition dipole moment: 14 -> 36 1.870812e-02 1.635964e-03 3.171447e-04 1.878219e-02 4.755131e-02 4.158207e-03 8.061017e-04 4.773958e-02 < Transition dipole moment: 14 -> 37 8.620465e-03 4.975545e-04 1.057919e-03 8.699378e-03 2.191104e-02 1.264658e-03 2.688962e-03 2.211162e-02 < Transition dipole moment: 14 -> 38 4.544124e-03 1.296292e-04 -8.763901e-05 4.546818e-03 1.155001e-02 3.294846e-04 -2.227562e-04 1.155686e-02 < Transition dipole moment: 14 -> 39 -2.019774e-03 -4.565378e-04 -2.654068e-04 2.087667e-03 -5.133755e-03 -1.160403e-03 -6.745970e-04 5.306322e-03 < Transition dipole moment: 14 -> 40 -2.185069e-03 -3.593136e-04 2.113284e-05 2.214516e-03 -5.553894e-03 -9.132843e-04 5.371434e-05 5.628739e-03 < Transition dipole moment: 14 -> 41 -4.856877e-03 1.135511e-03 -1.635852e-04 4.990531e-03 -1.234495e-02 2.886181e-03 -4.157922e-04 1.268467e-02 < Transition dipole moment: 14 -> 42 -9.501469e-03 -8.204030e-04 -1.472406e-04 9.537959e-03 -2.415033e-02 -2.085257e-03 -3.742483e-04 2.424308e-02 < Transition dipole moment: 14 -> 43 5.108854e-03 5.335293e-04 6.345926e-04 5.175688e-03 1.298541e-02 1.356097e-03 1.612974e-03 1.315529e-02 < Transition dipole moment: 14 -> 44 8.285709e-03 8.887793e-04 2.537021e-04 8.337102e-03 2.106018e-02 2.259052e-03 6.448465e-04 2.119080e-02 < Transition dipole moment: 14 -> 45 8.197988e-04 3.116471e-04 1.969396e-04 8.988766e-04 2.083721e-03 7.921280e-04 5.005707e-04 2.284717e-03 < Transition dipole moment: 14 -> 46 5.247903e-04 1.833014e-04 -8.901425e-05 5.629634e-04 1.333884e-03 4.659057e-04 -2.262517e-04 1.430911e-03 < Transition dipole moment: 14 -> 47 4.938162e-04 2.289636e-04 8.258300e-06 5.443776e-04 1.255156e-03 5.819675e-04 2.099051e-05 1.383670e-03 < Transition dipole moment: 14 -> 48 -1.498716e-04 -3.042854e-04 8.192244e-05 3.489447e-04 -3.809357e-04 -7.734164e-04 2.082261e-04 8.869290e-04 < Transition dipole moment: 14 -> 49 2.400650e-03 1.817856e-04 2.477780e-04 2.420240e-03 6.101845e-03 4.620529e-04 6.297890e-04 6.151637e-03 < Transition dipole moment: 15 -> 16 6.443669e-02 1.060925e-02 -4.275862e-03 6.544407e-02 1.637818e-01 2.696603e-02 -1.086816e-02 1.663423e-01 < Transition dipole moment: 15 -> 17 6.397301e-02 7.046599e-04 -1.880511e-03 6.400453e-02 1.626032e-01 1.791067e-03 -4.779782e-03 1.626833e-01 < Transition dipole moment: 15 -> 18 1.673015e-01 3.128863e-02 -1.460523e-02 1.708277e-01 4.252382e-01 7.952779e-02 -3.712279e-02 4.342007e-01 < Transition dipole moment: 15 -> 19 2.762305e-02 3.951094e-03 -9.439284e-04 2.792015e-02 7.021080e-02 1.004268e-02 -2.399227e-03 7.096597e-02 < Transition dipole moment: 15 -> 20 -1.272025e-02 -8.111595e-03 2.139217e-03 1.523742e-02 -3.233165e-02 -2.061762e-02 5.437348e-03 3.872966e-02 < Transition dipole moment: 15 -> 21 -1.562842e-02 -2.822559e-03 7.357168e-04 1.589829e-02 -3.972349e-02 -7.174232e-03 1.870006e-03 4.040943e-02 < Transition dipole moment: 15 -> 22 3.039806e-03 5.748953e-04 -1.726786e-04 3.098506e-03 7.726417e-03 1.461238e-03 -4.389052e-04 7.875619e-03 < Transition dipole moment: 15 -> 23 -7.801809e-02 -1.225423e-02 -3.787984e-04 7.897552e-02 -1.983022e-01 -3.114716e-02 -9.628097e-04 2.007358e-01 < Transition dipole moment: 15 -> 24 -4.671642e-03 1.391871e-04 -3.670921e-04 4.688110e-03 -1.187413e-02 3.537784e-04 -9.330552e-04 1.191599e-02 < Transition dipole moment: 15 -> 25 6.250660e-03 1.074579e-03 -8.446770e-06 6.342361e-03 1.588760e-02 2.731308e-03 -2.146955e-05 1.612068e-02 < Transition dipole moment: 15 -> 26 1.073568e-02 -7.829339e-04 -2.638163e-04 1.076742e-02 2.728739e-02 -1.990020e-03 -6.705542e-04 2.736807e-02 < Transition dipole moment: 15 -> 27 -1.839899e-03 -9.209998e-04 5.937098e-04 2.141486e-03 -4.676558e-03 -2.340948e-03 1.509060e-03 5.443114e-03 < Transition dipole moment: 15 -> 28 -1.716377e-03 -1.150416e-04 5.343696e-04 1.801315e-03 -4.362595e-03 -2.924068e-04 1.358232e-03 4.578486e-03 < Transition dipole moment: 15 -> 29 -2.158909e-03 -2.592468e-03 8.134452e-05 3.374670e-03 -5.487401e-03 -6.589398e-03 2.067572e-04 8.577557e-03 < Transition dipole moment: 15 -> 30 -3.842329e-03 -1.156908e-03 1.152081e-04 4.014374e-03 -9.766227e-03 -2.940567e-03 2.928298e-04 1.020352e-02 < Transition dipole moment: 15 -> 31 1.411994e-02 3.768753e-04 -3.570629e-04 1.412948e-02 3.588932e-02 9.579216e-04 -9.075637e-04 3.591358e-02 < Transition dipole moment: 15 -> 32 -5.746537e-04 4.333597e-04 -2.965021e-05 7.203517e-04 -1.460624e-03 1.101491e-03 -7.536332e-05 1.830952e-03 < Transition dipole moment: 15 -> 33 1.308020e-02 2.115888e-03 -6.280166e-04 1.326510e-02 3.324655e-02 5.378053e-03 -1.596259e-03 3.371653e-02 < Transition dipole moment: 15 -> 34 -7.793182e-04 -1.050325e-04 1.132931e-04 7.944835e-04 -1.980830e-03 -2.669661e-04 2.879625e-04 2.019376e-03 < Transition dipole moment: 15 -> 35 1.382654e-03 -2.430184e-04 -1.659907e-04 1.413628e-03 3.514357e-03 -6.176914e-04 -4.219064e-04 3.593084e-03 < Transition dipole moment: 15 -> 36 3.460359e-03 3.273938e-05 -1.052247e-04 3.462113e-03 8.795357e-03 8.321523e-05 -2.674545e-04 8.799816e-03 < Transition dipole moment: 15 -> 37 -7.477305e-04 1.111529e-04 1.229580e-04 7.658816e-04 -1.900542e-03 2.825225e-04 3.125283e-04 1.946677e-03 < Transition dipole moment: 15 -> 38 8.346977e-03 1.443686e-03 3.470192e-04 8.478011e-03 2.121590e-02 3.669485e-03 8.820350e-04 2.154896e-02 < Transition dipole moment: 15 -> 39 3.537050e-03 1.279532e-03 -6.002892e-05 3.761852e-03 8.990286e-03 3.252246e-03 -1.525783e-04 9.561675e-03 < Transition dipole moment: 15 -> 40 1.905231e-03 -7.006522e-04 1.096057e-04 2.032936e-03 4.842614e-03 -1.780881e-03 2.785900e-04 5.167210e-03 < Transition dipole moment: 15 -> 41 4.859309e-04 1.409563e-05 6.057022e-06 4.861730e-04 1.235113e-03 3.582752e-05 1.539542e-05 1.235729e-03 < Transition dipole moment: 15 -> 42 -1.982018e-03 -8.202969e-06 4.166327e-05 1.982473e-03 -5.037788e-03 -2.084987e-05 1.058975e-04 5.038944e-03 < Transition dipole moment: 15 -> 43 -6.262859e-04 5.579041e-05 7.252942e-05 6.329353e-04 -1.591860e-03 1.418051e-04 1.843514e-04 1.608761e-03 < Transition dipole moment: 15 -> 44 1.284787e-03 -3.360366e-05 -7.362297e-05 1.287333e-03 3.265602e-03 -8.541201e-05 -1.871310e-04 3.272074e-03 < Transition dipole moment: 15 -> 45 -2.423330e-03 -5.360537e-04 -1.681667e-04 2.487602e-03 -6.159492e-03 -1.362513e-03 -4.274371e-04 6.322855e-03 < Transition dipole moment: 15 -> 46 3.547429e-03 6.464503e-04 -3.942826e-05 3.606065e-03 9.016668e-03 1.643113e-03 -1.002167e-04 9.165706e-03 < Transition dipole moment: 15 -> 47 -5.647257e-04 -1.514102e-04 -8.389384e-06 5.847311e-04 -1.435390e-03 -3.848465e-04 -2.132369e-05 1.486239e-03 < Transition dipole moment: 15 -> 48 -2.464545e-04 -1.432934e-04 2.865806e-05 2.865207e-04 -6.264249e-04 -3.642155e-04 7.284154e-05 7.282630e-04 < Transition dipole moment: 15 -> 49 -5.199045e-04 3.885984e-06 2.786964e-05 5.206654e-04 -1.321466e-03 9.877187e-06 7.083758e-05 1.323400e-03 < Transition dipole moment: 16 -> 17 -2.493340e-01 4.845928e-02 -4.318237e-04 2.539998e-01 -6.337438e-01 1.231712e-01 -1.097587e-03 6.456033e-01 < Transition dipole moment: 16 -> 18 4.319411e-02 7.706674e-03 -1.367826e-03 4.389755e-02 1.097885e-01 1.958842e-02 -3.476669e-03 1.115765e-01 < Transition dipole moment: 16 -> 19 -9.286660e-03 6.576653e-04 -3.557855e-03 9.966590e-03 -2.360434e-02 1.671619e-03 -9.043168e-03 2.533255e-02 < Transition dipole moment: 16 -> 20 -1.879985e-01 2.796915e-02 -4.810145e-03 1.901285e-01 -4.778445e-01 7.109051e-02 -1.222617e-02 4.832584e-01 < Transition dipole moment: 16 -> 21 -5.088769e-04 -1.524238e-03 1.936558e-05 1.607057e-03 -1.293436e-03 -3.874228e-03 4.922240e-05 4.084733e-03 < Transition dipole moment: 16 -> 22 3.900815e-03 -6.265671e-04 1.275102e-03 4.151485e-03 9.914884e-03 -1.592575e-03 3.240988e-03 1.055202e-02 < Transition dipole moment: 16 -> 23 -1.084665e-02 -3.373594e-04 2.541902e-04 1.085488e-02 -2.756945e-02 -8.574823e-04 6.460872e-04 2.759035e-02 < Transition dipole moment: 16 -> 24 6.518518e-02 -4.419426e-03 4.005786e-03 6.545751e-02 1.656842e-01 -1.123306e-02 1.018169e-02 1.663764e-01 < Transition dipole moment: 16 -> 25 -3.905585e-02 -7.320006e-03 2.144393e-04 3.973648e-02 -9.927009e-02 -1.860560e-02 5.450505e-04 1.010001e-01 < Transition dipole moment: 16 -> 26 3.475210e-03 -9.293497e-04 -1.354225e-04 3.599877e-03 8.833106e-03 -2.362172e-03 -3.442098e-04 9.149978e-03 < Transition dipole moment: 16 -> 27 -3.376820e-03 1.480015e-03 -4.424234e-06 3.686920e-03 -8.583021e-03 3.761824e-03 -1.124528e-05 9.371217e-03 < Transition dipole moment: 16 -> 28 -3.895275e-03 -4.825785e-03 -1.251510e-03 6.326741e-03 -9.900805e-03 -1.226592e-02 -3.181021e-03 1.608097e-02 < Transition dipole moment: 16 -> 29 -2.411619e-03 7.881144e-04 3.011793e-04 2.554945e-03 -6.129726e-03 2.003187e-03 7.655215e-04 6.494023e-03 < Transition dipole moment: 16 -> 30 2.039764e-03 5.813128e-03 -7.945771e-04 6.211638e-03 5.184565e-03 1.477550e-02 -2.019614e-03 1.578841e-02 < Transition dipole moment: 16 -> 31 -1.629074e-03 -1.206985e-03 -2.604973e-04 2.044152e-03 -4.140694e-03 -3.067852e-03 -6.621182e-04 5.195716e-03 < Transition dipole moment: 16 -> 32 5.342285e-03 -1.149482e-03 3.741893e-05 5.464680e-03 1.357874e-02 -2.921693e-03 9.510945e-05 1.388983e-02 < Transition dipole moment: 16 -> 33 -1.677505e-03 7.812856e-04 -1.009197e-04 1.853272e-03 -4.263794e-03 1.985830e-03 -2.565123e-04 4.710548e-03 < Transition dipole moment: 16 -> 34 4.772338e-04 1.119434e-04 -8.966833e-04 1.021922e-03 1.213008e-03 2.845317e-04 -2.279142e-03 2.597467e-03 < Transition dipole moment: 16 -> 35 -9.167680e-03 3.731774e-04 9.346535e-05 9.175748e-03 -2.330192e-02 9.485225e-04 2.375653e-04 2.332243e-02 < Transition dipole moment: 16 -> 36 -5.742955e-03 1.831289e-03 2.031003e-04 6.031285e-03 -1.459714e-02 4.654674e-03 5.162295e-04 1.533000e-02 < Transition dipole moment: 16 -> 37 1.185492e-02 1.581168e-03 -2.045308e-04 1.196165e-02 3.013221e-02 4.018928e-03 -5.198655e-04 3.040349e-02 < Transition dipole moment: 16 -> 38 -5.205349e-04 3.229570e-05 5.232728e-05 5.241543e-04 -1.323068e-03 8.208751e-05 1.330027e-04 1.332268e-03 < Transition dipole moment: 16 -> 39 6.635948e-04 7.449206e-05 2.038194e-05 6.680737e-04 1.686690e-03 1.893400e-04 5.180575e-05 1.698074e-03 < Transition dipole moment: 16 -> 40 -1.707006e-02 3.254213e-03 -2.934849e-04 1.737996e-02 -4.338777e-02 8.271387e-03 -7.459644e-04 4.417546e-02 < Transition dipole moment: 16 -> 41 -1.482984e-02 3.114142e-03 3.970423e-04 1.515849e-02 -3.769371e-02 7.915362e-03 1.009181e-03 3.852904e-02 < Transition dipole moment: 16 -> 42 5.036422e-03 -8.780962e-04 -9.398284e-05 5.113260e-03 1.280131e-02 -2.231898e-03 -2.388806e-04 1.299661e-02 < Transition dipole moment: 16 -> 43 6.796945e-03 4.762713e-04 -1.514206e-04 6.815293e-03 1.727611e-02 1.210561e-03 -3.848728e-04 1.732275e-02 < Transition dipole moment: 16 -> 44 -1.024575e-03 1.303610e-03 3.716175e-04 1.699191e-03 -2.604211e-03 3.313446e-03 9.445576e-04 4.318915e-03 < Transition dipole moment: 16 -> 45 -1.194390e-05 -9.142096e-05 -4.377765e-05 1.020634e-04 -3.035838e-05 -2.323689e-04 -1.112717e-04 2.594193e-04 < Transition dipole moment: 16 -> 46 8.826323e-04 6.707393e-05 3.408206e-05 8.858331e-04 2.243428e-03 1.704849e-04 8.662798e-05 2.251564e-03 < Transition dipole moment: 16 -> 47 2.916909e-03 2.824896e-04 1.649540e-04 2.935195e-03 7.414045e-03 7.180170e-04 4.192712e-04 7.460523e-03 < Transition dipole moment: 16 -> 48 -3.879443e-03 1.339670e-05 -2.003190e-04 3.884635e-03 -9.860563e-03 3.405102e-05 -5.091602e-04 9.873758e-03 < Transition dipole moment: 16 -> 49 4.085379e-03 5.520033e-05 1.002817e-05 4.085764e-03 1.038400e-02 1.403053e-04 2.548907e-05 1.038498e-02 < Transition dipole moment: 17 -> 18 3.764482e-02 1.122025e-03 -5.355735e-04 3.766535e-02 9.568361e-02 2.851904e-03 -1.361292e-03 9.573579e-02 < Transition dipole moment: 17 -> 19 1.331150e-01 -1.387770e-02 -1.612080e-03 1.338461e-01 3.383446e-01 -3.527359e-02 -4.097501e-03 3.402030e-01 < Transition dipole moment: 17 -> 20 1.619039e-02 -1.828241e-02 6.581257e-03 2.529206e-02 4.115187e-02 -4.646927e-02 1.672789e-02 6.428601e-02 < Transition dipole moment: 17 -> 21 -4.662755e-04 -1.431667e-03 -2.825590e-05 1.505948e-03 -1.185154e-03 -3.638934e-03 -7.181934e-05 3.827739e-03 < Transition dipole moment: 17 -> 22 -8.251188e-03 3.385538e-03 9.384770e-04 8.967982e-03 -2.097243e-02 8.605181e-03 2.385371e-03 2.279434e-02 < Transition dipole moment: 17 -> 23 -2.901847e-04 -3.072073e-04 5.690296e-04 7.087864e-04 -7.375761e-04 -7.808431e-04 1.446329e-03 1.801556e-03 < Transition dipole moment: 17 -> 24 -3.796062e-02 7.398636e-03 -5.323646e-03 3.903959e-02 -9.648629e-02 1.880546e-02 -1.353136e-02 9.922877e-02 < Transition dipole moment: 17 -> 25 -3.782210e-02 -3.526874e-03 -9.467324e-04 3.799798e-02 -9.613422e-02 -8.964420e-03 -2.406354e-03 9.658126e-02 < Transition dipole moment: 17 -> 26 -5.570447e-03 -2.911362e-04 -4.229311e-04 5.594061e-03 -1.415867e-02 -7.399945e-04 -1.074984e-03 1.421869e-02 < Transition dipole moment: 17 -> 27 1.509446e-03 9.566814e-04 2.489593e-04 1.804341e-03 3.836631e-03 2.431642e-03 6.327916e-04 4.586179e-03 < Transition dipole moment: 17 -> 28 1.786661e-03 -1.071074e-03 -1.013312e-03 2.316497e-03 4.541240e-03 -2.722400e-03 -2.575582e-03 5.887948e-03 < Transition dipole moment: 17 -> 29 -5.357338e-03 6.888469e-04 4.715711e-04 5.421988e-03 -1.361700e-02 1.750874e-03 1.198615e-03 1.378132e-02 < Transition dipole moment: 17 -> 30 1.058656e-02 4.499195e-03 -1.977040e-04 1.150465e-02 2.690835e-02 1.143581e-02 -5.025134e-04 2.924191e-02 < Transition dipole moment: 17 -> 31 3.747411e-03 -9.582083e-04 7.458150e-05 3.868696e-03 9.524970e-03 -2.435523e-03 1.895673e-04 9.833247e-03 < Transition dipole moment: 17 -> 32 1.675048e-04 -3.777805e-04 -3.812591e-05 4.150055e-04 4.257548e-04 -9.602225e-04 -9.690642e-05 1.054839e-03 < Transition dipole moment: 17 -> 33 5.802258e-04 3.797192e-04 -1.733477e-05 6.936491e-04 1.474787e-03 9.651501e-04 -4.406060e-05 1.763081e-03 < Transition dipole moment: 17 -> 34 9.748184e-03 -1.473936e-03 -5.928711e-04 9.876795e-03 2.477742e-02 -3.746372e-03 -1.506928e-03 2.510431e-02 < Transition dipole moment: 17 -> 35 8.829061e-04 -1.494479e-03 -1.717581e-04 1.744274e-03 2.244124e-03 -3.798587e-03 -4.365657e-04 4.433503e-03 < Transition dipole moment: 17 -> 36 6.433377e-03 1.007252e-03 3.009842e-04 6.518703e-03 1.635202e-02 2.560181e-03 7.650257e-04 1.656889e-02 < Transition dipole moment: 17 -> 37 1.262007e-02 1.642619e-03 4.777008e-04 1.273548e-02 3.207702e-02 4.175121e-03 1.214194e-03 3.237037e-02 < Transition dipole moment: 17 -> 38 -4.087015e-04 1.884241e-04 -2.218427e-07 4.500451e-04 -1.038816e-03 4.789264e-04 -5.638680e-07 1.143901e-03 < Transition dipole moment: 17 -> 39 -3.286450e-04 2.363140e-04 -3.189748e-05 4.060410e-04 -8.353324e-04 6.006504e-04 -8.107533e-05 1.032053e-03 < Transition dipole moment: 17 -> 40 -1.382777e-02 2.195742e-03 -1.025950e-05 1.400102e-02 -3.514670e-02 5.581021e-03 -2.607705e-05 3.558706e-02 < Transition dipole moment: 17 -> 41 1.893243e-02 -2.488674e-03 -6.666145e-04 1.910693e-02 4.812145e-02 -6.325579e-03 -1.694365e-03 4.856499e-02 < Transition dipole moment: 17 -> 42 -1.510834e-03 -6.219706e-04 -1.224040e-04 1.638429e-03 -3.840159e-03 -1.580892e-03 -3.111201e-04 4.164473e-03 < Transition dipole moment: 17 -> 43 6.283552e-03 8.686026e-04 2.391251e-04 6.347809e-03 1.597120e-02 2.207768e-03 6.077954e-04 1.613452e-02 < Transition dipole moment: 17 -> 44 3.871680e-03 1.002371e-03 3.814705e-04 4.017484e-03 9.840831e-03 2.547773e-03 9.696015e-04 1.021143e-02 < Transition dipole moment: 17 -> 45 -3.158948e-04 -1.217093e-04 -3.160175e-05 3.400020e-04 -8.029246e-04 -3.093542e-04 -8.032365e-05 8.641990e-04 < Transition dipole moment: 17 -> 46 9.224781e-05 1.303087e-04 7.742387e-06 1.598435e-04 2.344706e-04 3.312117e-04 1.967919e-05 4.062818e-04 < Transition dipole moment: 17 -> 47 -1.496863e-05 6.077198e-04 3.639160e-05 6.089924e-04 -3.804647e-05 1.544670e-03 9.249824e-05 1.547905e-03 < Transition dipole moment: 17 -> 48 2.770354e-03 -5.258700e-04 3.238164e-04 2.838354e-03 7.041538e-03 -1.336629e-03 8.230593e-04 7.214379e-03 < Transition dipole moment: 17 -> 49 1.985885e-03 3.934127e-04 2.714259e-05 2.024660e-03 5.047617e-03 9.999555e-04 6.898960e-05 5.146174e-03 < Transition dipole moment: 18 -> 19 3.616760e-02 7.337551e-04 -6.597327e-04 3.618105e-02 9.192888e-02 1.865020e-03 -1.676874e-03 9.196308e-02 < Transition dipole moment: 18 -> 20 -5.807231e-03 -3.978503e-03 8.186277e-04 7.086788e-03 -1.476051e-02 -1.011235e-02 2.080745e-03 1.801282e-02 < Transition dipole moment: 18 -> 21 -2.704896e-02 -3.465143e-03 -1.343282e-04 2.727034e-02 -6.875162e-02 -8.807517e-03 -3.414283e-04 6.931431e-02 < Transition dipole moment: 18 -> 22 -2.057514e-03 3.177792e-04 -3.711913e-05 2.082240e-03 -5.229679e-03 8.077143e-04 -9.434743e-05 5.292527e-03 < Transition dipole moment: 18 -> 23 5.131377e-02 7.650287e-03 4.104006e-03 5.204299e-02 1.304266e-01 1.944509e-02 1.043135e-02 1.322801e-01 < Transition dipole moment: 18 -> 24 6.244035e-03 8.041703e-04 6.530966e-04 6.329391e-03 1.587076e-02 2.043997e-03 1.660006e-03 1.608771e-02 < Transition dipole moment: 18 -> 25 1.283580e-03 -2.707273e-04 -1.305464e-04 1.318300e-03 3.262536e-03 -6.881202e-04 -3.318159e-04 3.350784e-03 < Transition dipole moment: 18 -> 26 6.072821e-03 6.475538e-05 2.450418e-03 6.548885e-03 1.543558e-02 1.645918e-04 6.228343e-03 1.664561e-02 < Transition dipole moment: 18 -> 27 -1.343145e-02 -6.672219e-03 6.882628e-04 1.501320e-02 -3.413936e-02 -1.695909e-02 1.749390e-03 3.815975e-02 < Transition dipole moment: 18 -> 28 -1.349513e-02 1.182294e-04 4.284097e-04 1.350244e-02 -3.430120e-02 3.005092e-04 1.088909e-03 3.431980e-02 < Transition dipole moment: 18 -> 29 -1.431121e-02 1.470347e-03 6.854289e-04 1.440286e-02 -3.637547e-02 3.737250e-03 1.742187e-03 3.660843e-02 < Transition dipole moment: 18 -> 30 -3.446391e-03 -5.606904e-04 2.763787e-04 3.502623e-03 -8.759854e-03 -1.425133e-03 7.024846e-04 8.902783e-03 < Transition dipole moment: 18 -> 31 -1.713997e-02 -2.025903e-04 -2.130738e-04 1.714249e-02 -4.356547e-02 -5.149332e-04 -5.415798e-04 4.357187e-02 < Transition dipole moment: 18 -> 32 -4.006666e-03 -1.803937e-04 -1.177022e-04 4.012452e-03 -1.018393e-02 -4.585151e-04 -2.991693e-04 1.019864e-02 < Transition dipole moment: 18 -> 33 1.156426e-02 1.745918e-03 1.159780e-05 1.169532e-02 2.939343e-02 4.437682e-03 2.947867e-05 2.972655e-02 < Transition dipole moment: 18 -> 34 2.265657e-03 2.667222e-04 1.475815e-04 2.286072e-03 5.758727e-03 6.779404e-04 3.751148e-04 5.810616e-03 < Transition dipole moment: 18 -> 35 1.961760e-03 -1.774144e-05 1.761220e-04 1.969730e-03 4.986298e-03 -4.509426e-05 4.476576e-04 5.006555e-03 < Transition dipole moment: 18 -> 36 3.818103e-03 -1.310733e-04 -1.725239e-04 3.824246e-03 9.704652e-03 -3.331552e-04 -4.385122e-04 9.720265e-03 < Transition dipole moment: 18 -> 37 -2.072122e-03 6.305015e-05 -1.048071e-04 2.075728e-03 -5.266809e-03 1.602575e-04 -2.663931e-04 5.275976e-03 < Transition dipole moment: 18 -> 38 -1.150606e-02 -1.977378e-03 -8.108579e-04 1.170286e-02 -2.924549e-02 -5.025995e-03 -2.060996e-03 2.974570e-02 < Transition dipole moment: 18 -> 39 -1.036204e-02 -2.180888e-03 5.939270e-04 1.060570e-02 -2.633769e-02 -5.543266e-03 1.509612e-03 2.695702e-02 < Transition dipole moment: 18 -> 40 3.776763e-04 -6.120192e-05 -4.369311e-05 3.850898e-04 9.599575e-04 -1.555598e-04 -1.110568e-04 9.788008e-04 < Transition dipole moment: 18 -> 41 7.109556e-04 -3.530192e-04 2.991995e-05 7.943397e-04 1.807069e-03 -8.972854e-04 7.604895e-05 2.019011e-03 < Transition dipole moment: 18 -> 42 -1.943700e-03 1.286953e-04 9.646564e-05 1.950343e-03 -4.940394e-03 3.271108e-04 2.451912e-04 4.957279e-03 < Transition dipole moment: 18 -> 43 -9.814415e-04 7.610564e-05 -2.202042e-05 9.846341e-04 -2.494576e-03 1.934413e-04 -5.597034e-05 2.502691e-03 < Transition dipole moment: 18 -> 44 1.019897e-03 -1.978175e-04 -1.418216e-04 1.048540e-03 2.592321e-03 -5.028020e-04 -3.604746e-04 2.665123e-03 < Transition dipole moment: 18 -> 45 7.008644e-03 1.431755e-03 2.640540e-04 7.158264e-03 1.781420e-02 3.639159e-03 6.711585e-04 1.819450e-02 < Transition dipole moment: 18 -> 46 4.259402e-04 1.872871e-04 6.528505e-04 8.016953e-04 1.082632e-03 4.760364e-04 1.659381e-03 2.037707e-03 < Transition dipole moment: 18 -> 47 -9.103547e-04 -5.464101e-05 -1.409899e-04 9.228269e-04 -2.313891e-03 -1.388836e-04 -3.583606e-04 2.345592e-03 < Transition dipole moment: 18 -> 48 2.252706e-05 2.016425e-04 -1.987996e-06 2.029067e-04 5.725808e-05 5.125243e-04 -5.052984e-06 5.157375e-04 < Transition dipole moment: 18 -> 49 -3.979853e-04 8.922446e-06 -3.673939e-05 3.997771e-04 -1.011578e-03 2.267860e-05 -9.338224e-05 1.016132e-03 < Transition dipole moment: 19 -> 20 4.275793e-02 -2.411229e-02 4.072193e-05 4.908813e-02 1.086798e-01 -6.128734e-02 1.035048e-04 1.247696e-01 < Transition dipole moment: 19 -> 21 -5.229893e-03 4.247209e-04 2.974847e-04 5.255537e-03 -1.329307e-02 1.079533e-03 7.561309e-04 1.335825e-02 < Transition dipole moment: 19 -> 22 1.468676e-02 -3.768874e-03 -2.546429e-03 1.537497e-02 3.733003e-02 -9.579525e-03 -6.472379e-03 3.907928e-02 < Transition dipole moment: 19 -> 23 9.397364e-04 -1.319802e-03 5.523470e-04 1.711745e-03 2.388572e-03 -3.354604e-03 1.403926e-03 4.350822e-03 < Transition dipole moment: 19 -> 24 3.149132e-03 8.702232e-03 -2.289970e-05 9.254534e-03 8.004297e-03 2.211887e-02 -5.820524e-05 2.352268e-02 < Transition dipole moment: 19 -> 25 -1.177432e-01 -1.153733e-02 -6.508855e-04 1.183088e-01 -2.992733e-01 -2.932497e-02 -1.654386e-03 3.007112e-01 < Transition dipole moment: 19 -> 26 -1.119781e-03 -5.456704e-04 -1.323807e-04 1.252673e-03 -2.846199e-03 -1.386956e-03 -3.364783e-04 3.183978e-03 < Transition dipole moment: 19 -> 27 7.266132e-04 1.007263e-03 1.181269e-04 1.247597e-03 1.846867e-03 2.560207e-03 3.002487e-04 3.171076e-03 < Transition dipole moment: 19 -> 28 -8.098926e-03 -1.111360e-02 -4.198799e-03 1.437827e-02 -2.058542e-02 -2.824795e-02 -1.067228e-02 3.654591e-02 < Transition dipole moment: 19 -> 29 -2.497840e-03 2.793024e-03 1.015996e-03 3.882323e-03 -6.348878e-03 7.099160e-03 2.582405e-03 9.867884e-03 < Transition dipole moment: 19 -> 30 3.187424e-02 1.371907e-02 -1.706170e-03 3.474322e-02 8.101626e-02 3.487041e-02 -4.336653e-03 8.830847e-02 < Transition dipole moment: 19 -> 31 -7.255073e-03 -3.252903e-03 -3.337877e-04 7.957944e-03 -1.844056e-02 -8.268058e-03 -8.484039e-04 2.022708e-02 < Transition dipole moment: 19 -> 32 1.199901e-02 -3.493873e-03 -3.839297e-04 1.250323e-02 3.049844e-02 -8.880542e-03 -9.758521e-04 3.178004e-02 < Transition dipole moment: 19 -> 33 -1.581121e-03 5.921421e-04 4.759656e-05 1.689036e-03 -4.018809e-03 1.505076e-03 1.209784e-04 4.293101e-03 < Transition dipole moment: 19 -> 34 -6.786831e-03 1.516119e-03 1.683455e-04 6.956151e-03 -1.725041e-02 3.853591e-03 4.278915e-04 1.768078e-02 < Transition dipole moment: 19 -> 35 1.333152e-02 2.239773e-03 7.616978e-05 1.351858e-02 3.388536e-02 5.692936e-03 1.936043e-04 3.436080e-02 < Transition dipole moment: 19 -> 36 -1.525864e-02 6.380329e-03 2.031718e-03 1.666321e-02 -3.878361e-02 1.621718e-02 5.164114e-03 4.235367e-02 < Transition dipole moment: 19 -> 37 1.730672e-02 -1.939003e-04 4.388500e-05 1.730787e-02 4.398931e-02 -4.928455e-04 1.115446e-04 4.399221e-02 < Transition dipole moment: 19 -> 38 -6.612998e-04 2.963289e-04 8.607452e-05 7.297514e-04 -1.680857e-03 7.531930e-04 2.187796e-04 1.854843e-03 < Transition dipole moment: 19 -> 39 -2.038987e-05 -3.505617e-05 -1.102446e-05 4.202643e-05 -5.182590e-05 -8.910391e-05 -2.802139e-05 1.068205e-04 < Transition dipole moment: 19 -> 40 6.315389e-03 -1.724912e-03 2.266971e-04 6.550637e-03 1.605212e-02 -4.384291e-03 5.762066e-04 1.665006e-02 < Transition dipole moment: 19 -> 41 2.700090e-05 7.067190e-04 4.247810e-05 7.085091e-04 6.862945e-05 1.796301e-03 1.079686e-04 1.800851e-03 < Transition dipole moment: 19 -> 42 1.277097e-02 -2.975189e-03 -8.746953e-04 1.314209e-02 3.246057e-02 -7.562178e-03 -2.223254e-03 3.340386e-02 < Transition dipole moment: 19 -> 43 1.159418e-02 -6.241475e-05 -1.137300e-04 1.159490e-02 2.946946e-02 -1.586425e-04 -2.890729e-04 2.947131e-02 < Transition dipole moment: 19 -> 44 -3.562719e-03 4.169690e-03 1.624204e-03 5.719905e-03 -9.055530e-03 1.059830e-02 4.128315e-03 1.453855e-02 < Transition dipole moment: 19 -> 45 -2.674652e-04 -3.304203e-04 -8.973502e-05 4.344739e-04 -6.798288e-04 -8.398449e-04 -2.280837e-04 1.104323e-03 < Transition dipole moment: 19 -> 46 -9.996641e-05 -1.763110e-04 -9.395007e-05 2.233953e-04 -2.540893e-04 -4.481379e-04 -2.387973e-04 5.678144e-04 < Transition dipole moment: 19 -> 47 2.802347e-05 -3.160328e-04 -1.747274e-04 3.622040e-04 7.122856e-05 -8.032755e-04 -4.441128e-04 9.206309e-04 < Transition dipole moment: 19 -> 48 -6.788217e-04 -7.613872e-04 -5.290519e-05 1.021425e-03 -1.725393e-03 -1.935254e-03 -1.344716e-04 2.596203e-03 < Transition dipole moment: 19 -> 49 3.568445e-03 1.221053e-04 9.447251e-06 3.570546e-03 9.070083e-03 3.103608e-04 2.401252e-05 9.075423e-03 < Transition dipole moment: 20 -> 21 2.743054e-03 -2.511007e-04 -1.105807e-04 2.756742e-03 6.972150e-03 -6.382343e-04 -2.810680e-04 7.006941e-03 < Transition dipole moment: 20 -> 22 -2.398261e-02 1.365584e-03 -5.069313e-04 2.402680e-02 -6.095771e-02 3.470969e-03 -1.288491e-03 6.107005e-02 < Transition dipole moment: 20 -> 23 -1.860101e-03 -3.660368e-04 -1.344392e-04 1.900535e-03 -4.727907e-03 -9.303731e-04 -3.417103e-04 4.830679e-03 < Transition dipole moment: 20 -> 24 4.206955e-03 3.656428e-03 1.445124e-03 5.758152e-03 1.069301e-02 9.293714e-03 3.673139e-03 1.463577e-02 < Transition dipole moment: 20 -> 25 -2.061884e-02 1.941444e-03 -1.327067e-03 2.075251e-02 -5.240787e-02 4.934659e-03 -3.373069e-03 5.274764e-02 < Transition dipole moment: 20 -> 26 -8.351355e-03 -1.679325e-03 -1.809878e-04 8.520447e-03 -2.122703e-02 -4.268419e-03 -4.600253e-04 2.165682e-02 < Transition dipole moment: 20 -> 27 2.227586e-03 2.213734e-04 3.454631e-04 2.265059e-03 5.661960e-03 5.626752e-04 8.780799e-04 5.757206e-03 < Transition dipole moment: 20 -> 28 -2.068380e-02 -4.342387e-03 -1.713177e-04 2.113540e-02 -5.257298e-02 -1.103725e-02 -4.354461e-04 5.372084e-02 < Transition dipole moment: 20 -> 29 1.181174e-02 2.401428e-03 -1.598510e-04 1.205445e-02 3.002246e-02 6.103824e-03 -4.063009e-04 3.063935e-02 < Transition dipole moment: 20 -> 30 -1.261776e-02 2.121895e-04 5.691550e-06 1.261955e-02 -3.207116e-02 5.393320e-04 1.446648e-05 3.207570e-02 < Transition dipole moment: 20 -> 31 -6.505780e-04 -1.016120e-03 7.786048e-05 1.209055e-03 -1.653605e-03 -2.582720e-03 1.979016e-04 3.073111e-03 < Transition dipole moment: 20 -> 32 -1.298547e-02 -5.617468e-04 -6.761224e-06 1.299762e-02 -3.300578e-02 -1.427818e-03 -1.718532e-05 3.303665e-02 < Transition dipole moment: 20 -> 33 2.662906e-03 2.149259e-05 1.119020e-04 2.665343e-03 6.768434e-03 5.462872e-05 2.844267e-04 6.774627e-03 < Transition dipole moment: 20 -> 34 8.308415e-03 -1.004610e-03 2.466084e-05 8.368967e-03 2.111789e-02 -2.553464e-03 6.268162e-05 2.127180e-02 < Transition dipole moment: 20 -> 35 1.099706e-02 2.383449e-04 5.788410e-05 1.099979e-02 2.795174e-02 6.058125e-04 1.471267e-04 2.795869e-02 < Transition dipole moment: 20 -> 36 4.363679e-03 -1.624377e-03 8.727667e-06 4.656219e-03 1.109137e-02 -4.128756e-03 2.218352e-05 1.183493e-02 < Transition dipole moment: 20 -> 37 -2.163593e-03 -1.025693e-03 4.907121e-04 2.444172e-03 -5.499306e-03 -2.607051e-03 1.247266e-03 6.212468e-03 < Transition dipole moment: 20 -> 38 -1.056223e-03 -1.632570e-04 -5.354996e-05 1.070107e-03 -2.684652e-03 -4.149581e-04 -1.361105e-04 2.719940e-03 < Transition dipole moment: 20 -> 39 1.404369e-03 4.963520e-04 -1.423604e-04 1.496290e-03 3.569550e-03 1.261601e-03 -3.618440e-04 3.803190e-03 < Transition dipole moment: 20 -> 40 -6.556559e-03 1.471960e-03 -9.431758e-05 6.720419e-03 -1.666511e-02 3.741350e-03 -2.397314e-04 1.708160e-02 < Transition dipole moment: 20 -> 41 2.081009e-03 -6.462268e-04 4.882851e-04 2.233077e-03 5.289399e-03 -1.642545e-03 1.241097e-03 5.675916e-03 < Transition dipole moment: 20 -> 42 -8.464576e-04 9.259800e-04 4.338304e-06 1.254571e-03 -2.151481e-03 2.353607e-03 1.102687e-05 3.188802e-03 < Transition dipole moment: 20 -> 43 -7.277909e-04 -4.306206e-04 1.627591e-04 8.611644e-04 -1.849860e-03 -1.094529e-03 4.136925e-04 2.188862e-03 < Transition dipole moment: 20 -> 44 3.951738e-04 -8.542971e-04 2.779006e-05 9.416784e-04 1.004432e-03 -2.171407e-03 7.063531e-05 2.393508e-03 < Transition dipole moment: 20 -> 45 2.743155e-04 -3.963686e-05 6.222773e-05 2.840640e-04 6.972406e-04 -1.007469e-04 1.581671e-04 7.220189e-04 < Transition dipole moment: 20 -> 46 1.043588e-03 4.755543e-05 -7.228530e-05 1.047169e-03 2.652537e-03 1.208739e-04 -1.837309e-04 2.661638e-03 < Transition dipole moment: 20 -> 47 2.355988e-03 -7.949861e-04 1.377794e-05 2.486538e-03 5.988325e-03 -2.020653e-03 3.502004e-05 6.320151e-03 < Transition dipole moment: 20 -> 48 -7.639173e-05 1.373624e-03 7.911168e-05 1.378019e-03 -1.941684e-04 3.491405e-03 2.010819e-04 3.502577e-03 < Transition dipole moment: 20 -> 49 -1.298707e-03 -2.669190e-04 -7.144512e-05 1.327777e-03 -3.300986e-03 -6.784405e-04 -1.815954e-04 3.374873e-03 < Transition dipole moment: 21 -> 22 -7.812474e-05 -6.274928e-04 1.396078e-04 6.475655e-04 -1.985733e-04 -1.594928e-03 3.548477e-04 1.645948e-03 < Transition dipole moment: 21 -> 23 9.069654e-03 1.084595e-03 -6.707094e-06 9.134277e-03 2.305277e-02 2.756766e-03 -1.704774e-05 2.321702e-02 < Transition dipole moment: 21 -> 24 1.031209e-03 4.473133e-04 -5.054083e-05 1.125183e-03 2.621073e-03 1.136957e-03 -1.284620e-04 2.859930e-03 < Transition dipole moment: 21 -> 25 -3.622446e-03 -2.504784e-04 -2.335266e-04 3.638597e-03 -9.207340e-03 -6.366528e-04 -5.935655e-04 9.248392e-03 < Transition dipole moment: 21 -> 26 1.187870e-02 4.270793e-03 4.936404e-04 1.263277e-02 3.019266e-02 1.085528e-02 1.254709e-03 3.210931e-02 < Transition dipole moment: 21 -> 27 -6.119072e-03 2.626912e-03 -2.174828e-03 7.005254e-03 -1.555313e-02 6.676945e-03 -5.527863e-03 1.780558e-02 < Transition dipole moment: 21 -> 28 -1.162278e-02 -1.104755e-03 -2.691672e-04 1.167826e-02 -2.954216e-02 -2.808008e-03 -6.841550e-04 2.968319e-02 < Transition dipole moment: 21 -> 29 -1.265924e-02 -6.186993e-04 2.558271e-04 1.267694e-02 -3.217660e-02 -1.572577e-03 6.502477e-04 3.222156e-02 < Transition dipole moment: 21 -> 30 -6.418590e-04 -1.262009e-04 9.445171e-05 6.609318e-04 -1.631443e-03 -3.207706e-04 2.400723e-04 1.679921e-03 < Transition dipole moment: 21 -> 31 1.584774e-02 1.622902e-03 1.438252e-04 1.593127e-02 4.028095e-02 4.125007e-03 3.655673e-04 4.049326e-02 < Transition dipole moment: 21 -> 32 1.062652e-03 -4.126081e-04 4.527473e-06 1.139954e-03 2.700993e-03 -1.048745e-03 1.150769e-05 2.897475e-03 < Transition dipole moment: 21 -> 33 9.783692e-03 6.173775e-04 4.351446e-04 9.812805e-03 2.486767e-02 1.569218e-03 1.106028e-03 2.494167e-02 < Transition dipole moment: 21 -> 34 -7.705595e-05 1.638279e-04 3.818096e-05 1.850270e-04 -1.958567e-04 4.164091e-04 9.704635e-05 4.702918e-04 < Transition dipole moment: 21 -> 35 8.814149e-04 8.454248e-05 1.359046e-04 8.958291e-04 2.240334e-03 2.148856e-04 3.454351e-04 2.276971e-03 < Transition dipole moment: 21 -> 36 -2.985703e-04 1.502321e-04 7.405069e-05 3.423410e-04 -7.588900e-04 3.818519e-04 1.882181e-04 8.701443e-04 < Transition dipole moment: 21 -> 37 -4.400365e-04 -1.296568e-04 -6.995793e-05 4.640443e-04 -1.118461e-03 -3.295547e-04 -1.778153e-04 1.179483e-03 < Transition dipole moment: 21 -> 38 -1.211621e-02 -2.581074e-03 -9.425398e-04 1.242388e-02 -3.079633e-02 -6.560437e-03 -2.395698e-03 3.157836e-02 < Transition dipole moment: 21 -> 39 2.552593e-02 4.492678e-03 -8.533006e-04 2.593232e-02 6.488045e-02 1.141925e-02 -2.168874e-03 6.591340e-02 < Transition dipole moment: 21 -> 40 -9.672143e-04 -2.196690e-04 -1.043161e-05 9.919006e-04 -2.458414e-03 -5.583430e-04 -2.651451e-05 2.521160e-03 < Transition dipole moment: 21 -> 41 1.056901e-03 -4.380742e-04 -1.084038e-04 1.149217e-03 2.686375e-03 -1.113474e-03 -2.755350e-04 2.921020e-03 < Transition dipole moment: 21 -> 42 2.450746e-04 -3.356760e-05 -2.061389e-05 2.482202e-04 6.229176e-04 -8.532035e-05 -5.239529e-05 6.309129e-04 < Transition dipole moment: 21 -> 43 8.421690e-05 -2.552745e-05 -2.163767e-05 9.062189e-05 2.140581e-04 -6.488431e-05 -5.499749e-05 2.303379e-04 < Transition dipole moment: 21 -> 44 -2.141548e-04 5.175415e-05 4.465201e-05 2.247989e-04 -5.443273e-04 1.315460e-04 1.134941e-04 5.713820e-04 < Transition dipole moment: 21 -> 45 2.630361e-03 1.221923e-03 9.565600e-04 3.053997e-03 6.685711e-03 3.105819e-03 2.431334e-03 7.762488e-03 < Transition dipole moment: 21 -> 46 1.184254e-02 2.073302e-03 -2.807326e-04 1.202594e-02 3.010075e-02 5.269809e-03 -7.135513e-04 3.056690e-02 < Transition dipole moment: 21 -> 47 -3.464022e-03 -2.364237e-04 2.400061e-05 3.472164e-03 -8.804667e-03 -6.009292e-04 6.100348e-05 8.825361e-03 < Transition dipole moment: 21 -> 48 3.519339e-04 -1.302883e-04 5.595571e-05 3.794253e-04 8.945268e-04 -3.311600e-04 1.422253e-04 9.644030e-04 < Transition dipole moment: 21 -> 49 8.456731e-05 1.940798e-05 1.680751e-06 8.678205e-05 2.149487e-04 4.933018e-05 4.272045e-06 2.205780e-04 < Transition dipole moment: 22 -> 23 -9.235841e-06 -2.369654e-04 1.775392e-04 2.962399e-04 -2.347517e-05 -6.023060e-04 4.512597e-04 7.529668e-04 < Transition dipole moment: 22 -> 24 7.152260e-03 1.903821e-04 -4.664193e-05 7.154945e-03 1.817924e-02 4.839032e-04 -1.185520e-04 1.818606e-02 < Transition dipole moment: 22 -> 25 -1.666702e-02 -4.175377e-03 -8.181186e-05 1.718226e-02 -4.236334e-02 -1.061275e-02 -2.079450e-04 4.367294e-02 < Transition dipole moment: 22 -> 26 -4.923205e-04 -1.763417e-04 -1.689796e-04 5.495725e-04 -1.251354e-03 -4.482160e-04 -4.295033e-04 1.396874e-03 < Transition dipole moment: 22 -> 27 4.217019e-03 1.662885e-03 -2.968696e-04 4.542749e-03 1.071860e-02 4.226632e-03 -7.545674e-04 1.154652e-02 < Transition dipole moment: 22 -> 28 -7.515925e-03 -2.098481e-03 5.014214e-04 7.819474e-03 -1.910358e-02 -5.333808e-03 1.274486e-03 1.987512e-02 < Transition dipole moment: 22 -> 29 -5.886049e-05 3.432366e-04 -2.741279e-04 4.431953e-04 -1.496085e-04 8.724206e-04 -6.967639e-04 1.126490e-03 < Transition dipole moment: 22 -> 30 1.792186e-02 1.746440e-03 3.799719e-04 1.801076e-02 4.555283e-02 4.439009e-03 9.657924e-04 4.577879e-02 < Transition dipole moment: 22 -> 31 2.799565e-03 5.601326e-05 1.096732e-04 2.802272e-03 7.115786e-03 1.423715e-04 2.787614e-04 7.122667e-03 < Transition dipole moment: 22 -> 32 -1.646513e-03 3.394258e-04 -4.531326e-05 1.681746e-03 -4.185020e-03 8.627346e-04 -1.151748e-04 4.274572e-03 < Transition dipole moment: 22 -> 33 6.119157e-04 8.143927e-05 -7.667471e-06 6.173589e-04 1.555335e-03 2.069980e-04 -1.948877e-05 1.569170e-03 < Transition dipole moment: 22 -> 34 1.213309e-02 8.840571e-04 3.952543e-04 1.217167e-02 3.083924e-02 2.247049e-03 1.004636e-03 3.093731e-02 < Transition dipole moment: 22 -> 35 5.039021e-03 1.607177e-03 -4.603344e-05 5.289317e-03 1.280792e-02 4.085038e-03 -1.170054e-04 1.344411e-02 < Transition dipole moment: 22 -> 36 3.467161e-03 -2.436197e-04 -1.031737e-04 3.477240e-03 8.812645e-03 -6.192197e-04 -2.622415e-04 8.838264e-03 < Transition dipole moment: 22 -> 37 -2.312086e-03 -3.663731e-04 3.228742e-05 2.341156e-03 -5.876737e-03 -9.312276e-04 8.206644e-05 5.950626e-03 < Transition dipole moment: 22 -> 38 -2.231567e-03 -7.715370e-04 -4.600706e-05 2.361626e-03 -5.672079e-03 -1.961052e-03 -1.169383e-04 6.002656e-03 < Transition dipole moment: 22 -> 39 -3.464449e-05 -1.823721e-04 4.960914e-05 1.921481e-04 -8.805752e-05 -4.635438e-04 1.260939e-04 4.883919e-04 < Transition dipole moment: 22 -> 40 1.951494e-02 -3.408812e-03 1.855230e-03 1.989710e-02 4.960204e-02 -8.664338e-03 4.715525e-03 5.057340e-02 < Transition dipole moment: 22 -> 41 -6.685900e-03 1.268038e-03 3.172973e-04 6.812478e-03 -1.699387e-02 3.223032e-03 8.064896e-04 1.731559e-02 < Transition dipole moment: 22 -> 42 -2.257725e-03 2.528467e-04 1.134507e-05 2.271867e-03 -5.738565e-03 6.426723e-04 2.883631e-05 5.774512e-03 < Transition dipole moment: 22 -> 43 -3.757603e-04 -1.561862e-05 7.381315e-06 3.761572e-04 -9.550876e-04 -3.969859e-05 1.876143e-05 9.560964e-04 < Transition dipole moment: 22 -> 44 9.216662e-04 -4.780254e-05 -5.813449e-05 9.247342e-04 2.342642e-03 -1.215020e-04 -1.477632e-04 2.350440e-03 < Transition dipole moment: 22 -> 45 1.134983e-03 4.434284e-04 5.681294e-05 1.219854e-03 2.884840e-03 1.127083e-03 1.444041e-04 3.100560e-03 < Transition dipole moment: 22 -> 46 1.544356e-03 1.649473e-04 -5.218145e-05 1.554017e-03 3.925363e-03 4.192544e-04 -1.326320e-04 3.949917e-03 < Transition dipole moment: 22 -> 47 4.986040e-03 6.612342e-05 -4.255050e-04 5.004600e-03 1.267325e-02 1.680690e-04 -1.081526e-03 1.272043e-02 < Transition dipole moment: 22 -> 48 5.615984e-03 -9.071993e-04 -4.446614e-05 5.688960e-03 1.427441e-02 -2.305871e-03 -1.130217e-04 1.445990e-02 < Transition dipole moment: 22 -> 49 -4.932932e-05 -6.547509e-05 6.071346e-06 8.220238e-05 -1.253827e-04 -1.664211e-04 1.543183e-05 2.089376e-04 < Transition dipole moment: 23 -> 24 -1.813895e-03 -1.566352e-03 7.314374e-04 2.505728e-03 -4.610462e-03 -3.981271e-03 1.859129e-03 6.368927e-03 < Transition dipole moment: 23 -> 25 5.703979e-03 1.230910e-03 -7.641718e-05 5.835783e-03 1.449807e-02 3.128663e-03 -1.942331e-04 1.483308e-02 < Transition dipole moment: 23 -> 26 -9.622234e-03 -1.493831e-03 -3.269652e-03 1.027178e-02 -2.445729e-02 -3.796940e-03 -8.310627e-03 2.610828e-02 < Transition dipole moment: 23 -> 27 2.638121e-02 6.982181e-03 -4.838309e-04 2.729383e-02 6.705437e-02 1.774694e-02 -1.229776e-03 6.937402e-02 < Transition dipole moment: 23 -> 28 4.936250e-04 -2.138452e-03 4.105803e-04 2.232761e-03 1.254670e-03 -5.435404e-03 1.043591e-03 5.675112e-03 < Transition dipole moment: 23 -> 29 1.122874e-02 -4.210292e-03 1.099476e-04 1.199263e-02 2.854061e-02 -1.070150e-02 2.794590e-04 3.048223e-02 < Transition dipole moment: 23 -> 30 -4.597508e-03 -1.379987e-03 -4.430630e-05 4.800355e-03 -1.168570e-02 -3.507578e-03 -1.126154e-04 1.220129e-02 < Transition dipole moment: 23 -> 31 3.670396e-02 5.130253e-03 -3.367751e-05 3.706078e-02 9.329217e-02 1.303981e-02 -8.559971e-05 9.419911e-02 < Transition dipole moment: 23 -> 32 -8.800349e-04 -4.848807e-04 3.321382e-04 1.058247e-03 -2.236826e-03 -1.232444e-03 8.442113e-04 2.689796e-03 < Transition dipole moment: 23 -> 33 9.031173e-05 6.738797e-05 -5.563834e-05 1.256701e-04 2.295496e-04 1.712832e-04 -1.414186e-04 3.194216e-04 < Transition dipole moment: 23 -> 34 -9.889750e-04 -6.946337e-05 -1.263257e-04 9.994273e-04 -2.513724e-03 -1.765583e-04 -3.210880e-04 2.540291e-03 < Transition dipole moment: 23 -> 35 -1.155372e-03 -2.787770e-04 -5.331361e-05 1.189724e-03 -2.936664e-03 -7.085805e-04 -1.355097e-04 3.023978e-03 < Transition dipole moment: 23 -> 36 2.927342e-04 8.289404e-05 -9.736253e-05 3.194436e-04 7.440562e-04 2.106957e-04 -2.474709e-04 8.119447e-04 < Transition dipole moment: 23 -> 37 2.068941e-04 1.139992e-05 1.003663e-04 2.302358e-04 5.258724e-04 2.897572e-05 2.551057e-04 5.852010e-04 < Transition dipole moment: 23 -> 38 1.847173e-02 3.110172e-03 1.149940e-03 1.876700e-02 4.695046e-02 7.905271e-03 2.922856e-03 4.770097e-02 < Transition dipole moment: 23 -> 39 2.697294e-02 5.288460e-03 -8.647292e-04 2.750009e-02 6.855838e-02 1.344193e-02 -2.197923e-03 6.989827e-02 < Transition dipole moment: 23 -> 40 3.361908e-04 -9.687436e-05 1.054596e-04 3.654184e-04 8.545119e-04 -2.462301e-04 2.680515e-04 9.288011e-04 < Transition dipole moment: 23 -> 41 -1.429052e-03 6.245402e-04 1.270446e-04 1.564730e-03 -3.632289e-03 1.587423e-03 3.229151e-04 3.977149e-03 < Transition dipole moment: 23 -> 42 -2.947839e-04 -5.070421e-05 1.907949e-05 2.997207e-04 -7.492662e-04 -1.288773e-04 4.849523e-05 7.618142e-04 < Transition dipole moment: 23 -> 43 -1.654241e-04 -5.770603e-05 2.200898e-05 1.765772e-04 -4.204662e-04 -1.466741e-04 5.594126e-05 4.488146e-04 < Transition dipole moment: 23 -> 44 2.303289e-05 -4.187815e-05 -2.830245e-05 5.554568e-05 5.854379e-05 -1.064437e-04 -7.193767e-05 1.411831e-04 < Transition dipole moment: 23 -> 45 -1.094718e-02 -2.177308e-03 -3.309621e-04 1.116651e-02 -2.782496e-02 -5.534167e-03 -8.412220e-04 2.838244e-02 < Transition dipole moment: 23 -> 46 6.774484e-03 8.247087e-04 -8.859693e-04 6.881767e-03 1.721902e-02 2.096201e-03 -2.251910e-03 1.749171e-02 < Transition dipole moment: 23 -> 47 -4.264851e-05 -3.117483e-04 1.906481e-04 3.679030e-04 -1.084017e-04 -7.923853e-04 4.845793e-04 9.351163e-04 < Transition dipole moment: 23 -> 48 -6.755940e-04 -1.004175e-04 4.095974e-06 6.830284e-04 -1.717189e-03 -2.552358e-04 1.041093e-05 1.736085e-03 < Transition dipole moment: 23 -> 49 -1.747800e-04 -4.130829e-05 2.657907e-06 1.796148e-04 -4.442465e-04 -1.049952e-04 6.755728e-06 4.565354e-04 < Transition dipole moment: 24 -> 25 1.049229e-02 3.075362e-03 1.141473e-03 1.099313e-02 2.666873e-02 7.816793e-03 2.901336e-03 2.794175e-02 < Transition dipole moment: 24 -> 26 1.230325e-02 2.652631e-03 -3.322145e-04 1.259034e-02 3.127174e-02 6.742318e-03 -8.444052e-04 3.200147e-02 < Transition dipole moment: 24 -> 27 -3.316568e-03 3.847170e-04 -4.434561e-04 3.368128e-03 -8.429876e-03 9.778532e-04 -1.127153e-03 8.560928e-03 < Transition dipole moment: 24 -> 28 4.367276e-02 3.245173e-03 -6.062494e-04 4.379736e-02 1.110051e-01 8.248408e-03 -1.540932e-03 1.113218e-01 < Transition dipole moment: 24 -> 29 -2.213410e-02 -2.479680e-03 -1.092806e-04 2.227283e-02 -5.625928e-02 -6.302718e-03 -2.777635e-04 5.661190e-02 < Transition dipole moment: 24 -> 30 3.936599e-03 1.340244e-03 2.111900e-03 4.664031e-03 1.000584e-02 3.406562e-03 5.367915e-03 1.185479e-02 < Transition dipole moment: 24 -> 31 7.610490e-03 5.029775e-04 5.294092e-05 7.627277e-03 1.934394e-02 1.278442e-03 1.345624e-04 1.938661e-02 < Transition dipole moment: 24 -> 32 8.977348e-03 5.721064e-03 -1.163291e-04 1.064598e-02 2.281815e-02 1.454150e-02 -2.956791e-04 2.705939e-02 < Transition dipole moment: 24 -> 33 -2.179341e-03 -1.204617e-03 -8.424083e-05 2.491531e-03 -5.539333e-03 -3.061832e-03 -2.141189e-04 6.332840e-03 < Transition dipole moment: 24 -> 34 8.813542e-04 -1.503299e-03 7.154604e-05 1.744079e-03 2.240179e-03 -3.821006e-03 1.818519e-04 4.433008e-03 < Transition dipole moment: 24 -> 35 8.656272e-03 -4.300509e-03 -3.315075e-04 9.671366e-03 2.200205e-02 -1.093081e-02 -8.426081e-04 2.458217e-02 < Transition dipole moment: 24 -> 36 -2.784748e-03 -1.530132e-03 5.249586e-05 3.177873e-03 -7.078124e-03 -3.889208e-03 1.334312e-04 8.077349e-03 < Transition dipole moment: 24 -> 37 -5.349655e-03 2.662948e-03 -1.873663e-04 5.978730e-03 -1.359747e-02 6.768539e-03 -4.762378e-04 1.519642e-02 < Transition dipole moment: 24 -> 38 4.577419e-03 8.560202e-04 1.123507e-04 4.658128e-03 1.163464e-02 2.175787e-03 2.855671e-04 1.183978e-02 < Transition dipole moment: 24 -> 39 5.415835e-04 6.092302e-05 2.110973e-05 5.454081e-04 1.376568e-03 1.548509e-04 5.365560e-05 1.386289e-03 < Transition dipole moment: 24 -> 40 1.142849e-02 -1.866216e-03 5.346757e-04 1.159219e-02 2.904832e-02 -4.743448e-03 1.359010e-03 2.946442e-02 < Transition dipole moment: 24 -> 41 1.228880e-02 -1.982342e-03 -2.041945e-03 1.261403e-02 3.123501e-02 -5.038611e-03 -5.190108e-03 3.206167e-02 < Transition dipole moment: 24 -> 42 3.559837e-04 4.252517e-04 -2.645954e-05 5.552149e-04 9.048206e-04 1.080882e-03 -6.725345e-05 1.411216e-03 < Transition dipole moment: 24 -> 43 -2.150364e-03 8.079255e-04 -1.048038e-04 2.299520e-03 -5.465680e-03 2.053542e-03 -2.663846e-04 5.844797e-03 < Transition dipole moment: 24 -> 44 -5.500829e-04 -1.206814e-04 -2.247416e-05 5.636136e-04 -1.398172e-03 -3.067415e-04 -5.712363e-05 1.432563e-03 < Transition dipole moment: 24 -> 45 -2.214445e-03 -3.146807e-04 -1.084292e-04 2.239318e-03 -5.628559e-03 -7.998386e-04 -2.755997e-04 5.691781e-03 < Transition dipole moment: 24 -> 46 -1.485883e-03 -6.097114e-06 -5.251974e-05 1.486823e-03 -3.776738e-03 -1.549732e-05 -1.334919e-04 3.779129e-03 < Transition dipole moment: 24 -> 47 -5.260948e-03 1.273858e-03 -1.133245e-04 5.414160e-03 -1.337200e-02 3.237826e-03 -2.880421e-04 1.376143e-02 < Transition dipole moment: 24 -> 48 5.843386e-03 -2.278777e-03 5.086730e-04 6.292593e-03 1.485241e-02 -5.792074e-03 1.292918e-03 1.599418e-02 < Transition dipole moment: 24 -> 49 -1.117398e-03 4.370854e-04 -2.556873e-05 1.200115e-03 -2.840142e-03 1.110961e-03 -6.498924e-05 3.050388e-03 < Transition dipole moment: 25 -> 26 -3.216169e-02 -9.365136e-03 -3.753342e-04 3.349957e-02 -8.174688e-02 -2.380380e-02 -9.540045e-04 8.514743e-02 < Transition dipole moment: 25 -> 27 3.041019e-02 3.184866e-03 1.203654e-03 3.060020e-02 7.729502e-02 8.095123e-03 3.059385e-03 7.777796e-02 < Transition dipole moment: 25 -> 28 -1.878195e-01 -6.396300e-02 -4.622723e-03 1.984661e-01 -4.773897e-01 -1.625778e-01 -1.174979e-02 5.044507e-01 < Transition dipole moment: 25 -> 29 8.075652e-02 2.495990e-02 -2.260856e-04 8.452611e-02 2.052626e-01 6.344175e-02 -5.746524e-04 2.148440e-01 < Transition dipole moment: 25 -> 30 -7.470332e-02 6.613095e-03 6.916922e-03 7.531377e-02 -1.898769e-01 1.680881e-02 1.758107e-02 1.914285e-01 < Transition dipole moment: 25 -> 31 -1.792235e-02 -1.066911e-03 -2.416563e-03 1.811598e-02 -4.555408e-02 -2.711818e-03 -6.142292e-03 4.604623e-02 < Transition dipole moment: 25 -> 32 -2.417326e-01 -2.507923e-02 -1.263843e-03 2.430334e-01 -6.144232e-01 -6.374506e-02 -3.212370e-03 6.177294e-01 < Transition dipole moment: 25 -> 33 5.070624e-02 5.070067e-03 8.864784e-05 5.095916e-02 1.288824e-01 1.288683e-02 2.253204e-04 1.295253e-01 < Transition dipole moment: 25 -> 34 6.733772e-02 2.142909e-03 3.026558e-04 6.737249e-02 1.711555e-01 5.446734e-03 7.692744e-04 1.712438e-01 < Transition dipole moment: 25 -> 35 1.964415e-01 -8.776955e-03 -3.475574e-04 1.966378e-01 4.993047e-01 -2.230880e-02 -8.834030e-04 4.998036e-01 < Transition dipole moment: 25 -> 36 8.565072e-02 9.636462e-03 4.659746e-04 8.619236e-02 2.177025e-01 2.449345e-02 1.184390e-03 2.190792e-01 < Transition dipole moment: 25 -> 37 -1.004729e-01 3.438436e-03 -2.196364e-04 1.005320e-01 -2.553767e-01 8.739634e-03 -5.582602e-04 2.555268e-01 < Transition dipole moment: 25 -> 38 2.242024e-03 -5.947706e-04 -1.119313e-04 2.322273e-03 5.698658e-03 -1.511756e-03 -2.845010e-04 5.902631e-03 < Transition dipole moment: 25 -> 39 -1.364715e-03 -1.465655e-06 -3.810633e-05 1.365247e-03 -3.468760e-03 -3.725323e-06 -9.685665e-05 3.470114e-03 < Transition dipole moment: 25 -> 40 -7.740067e-03 -1.889351e-03 6.289713e-06 7.967329e-03 -1.967329e-02 -4.802253e-03 1.598686e-05 2.025093e-02 < Transition dipole moment: 25 -> 41 6.731404e-03 -2.523730e-03 -3.659576e-04 7.198259e-03 1.710953e-02 -6.414684e-03 -9.301717e-04 1.829615e-02 < Transition dipole moment: 25 -> 42 -2.952600e-02 -3.391264e-03 -1.634305e-04 2.972056e-02 -7.504762e-02 -8.619735e-03 -4.153990e-04 7.554215e-02 < Transition dipole moment: 25 -> 43 -3.667098e-02 -4.211125e-04 -6.330737e-04 3.667886e-02 -9.320835e-02 -1.070361e-03 -1.609113e-03 9.322838e-02 < Transition dipole moment: 25 -> 44 1.271052e-02 1.932465e-03 1.654666e-05 1.285659e-02 3.230692e-02 4.911837e-03 4.205742e-05 3.267820e-02 < Transition dipole moment: 25 -> 45 -1.243789e-03 -2.872342e-05 -1.431762e-05 1.244203e-03 -3.161396e-03 -7.300767e-05 -3.639177e-05 3.162449e-03 < Transition dipole moment: 25 -> 46 -8.591197e-04 9.868030e-05 -2.787627e-06 8.647729e-04 -2.183665e-03 2.508204e-04 -7.085443e-06 2.198034e-03 < Transition dipole moment: 25 -> 47 -4.063419e-04 5.158864e-04 -2.267960e-05 6.570897e-04 -1.032818e-03 1.311253e-03 -5.764579e-05 1.670156e-03 < Transition dipole moment: 25 -> 48 -1.280942e-03 1.891364e-04 1.144226e-04 1.299876e-03 -3.255832e-03 4.807368e-04 2.908333e-04 3.303957e-03 < Transition dipole moment: 25 -> 49 -2.023835e-02 -3.888909e-04 -3.892471e-04 2.024583e-02 -5.144077e-02 -9.884623e-04 -9.893677e-04 5.145978e-02 < Transition dipole moment: 26 -> 27 3.257261e-01 4.471824e-02 9.249190e-03 3.289115e-01 8.279133e-01 1.136625e-01 2.350910e-02 8.360097e-01 < Transition dipole moment: 26 -> 28 -2.885757e-02 5.462183e-03 1.270847e-02 3.200156e-02 -7.334864e-02 1.388349e-02 3.230171e-02 8.133987e-02 < Transition dipole moment: 26 -> 29 -6.756563e-02 3.458244e-02 2.795272e-02 8.088519e-02 -1.717347e-01 8.789980e-02 7.104873e-02 2.055897e-01 < Transition dipole moment: 26 -> 30 1.617960e-02 1.081580e-02 1.002069e-03 1.948756e-02 4.112444e-02 2.749103e-02 2.547007e-03 4.953245e-02 < Transition dipole moment: 26 -> 31 1.850597e-01 5.866821e-02 -8.681323e-04 1.941386e-01 4.703748e-01 1.491197e-01 -2.206573e-03 4.934512e-01 < Transition dipole moment: 26 -> 32 2.124352e-02 -4.359988e-03 -2.269818e-04 2.168751e-02 5.399566e-02 -1.108199e-02 -5.769304e-04 5.512417e-02 < Transition dipole moment: 26 -> 33 1.870414e-02 5.492608e-03 7.567797e-04 1.950862e-02 4.754119e-02 1.396082e-02 1.923542e-03 4.958598e-02 < Transition dipole moment: 26 -> 34 -1.008704e-02 6.774871e-04 -3.047736e-04 1.011436e-02 -2.563870e-02 1.722001e-03 -7.746573e-04 2.570814e-02 < Transition dipole moment: 26 -> 35 4.427704e-03 5.024440e-03 1.384089e-04 6.698411e-03 1.125410e-02 1.277085e-02 3.518004e-04 1.702567e-02 < Transition dipole moment: 26 -> 36 -5.844058e-03 2.082312e-03 7.205497e-05 6.204372e-03 -1.485412e-02 5.292709e-03 1.831455e-04 1.576994e-02 < Transition dipole moment: 26 -> 37 -3.451213e-03 -2.773317e-03 -4.705677e-05 4.427683e-03 -8.772111e-03 -7.049071e-03 -1.196064e-04 1.125405e-02 < Transition dipole moment: 26 -> 38 -6.812072e-04 1.331313e-03 7.581619e-04 1.676677e-03 -1.731456e-03 3.383860e-03 1.927056e-03 4.261689e-03 < Transition dipole moment: 26 -> 39 4.991905e-03 6.164145e-04 -5.527208e-04 5.060097e-03 1.268816e-02 1.566770e-03 -1.404876e-03 1.286149e-02 < Transition dipole moment: 26 -> 40 -7.498759e-04 -1.912383e-04 -3.528088e-04 8.505057e-04 -1.905995e-03 -4.860795e-04 -8.967506e-04 2.161770e-03 < Transition dipole moment: 26 -> 41 -2.603107e-03 -1.344402e-03 -2.860850e-04 2.943710e-03 -6.616440e-03 -3.417129e-03 -7.271558e-04 7.482166e-03 < Transition dipole moment: 26 -> 42 2.023231e-03 -8.013403e-04 -1.932866e-05 2.176232e-03 5.142542e-03 -2.036804e-03 -4.912856e-05 5.531430e-03 < Transition dipole moment: 26 -> 43 -6.890072e-04 -7.685030e-04 3.074560e-06 1.032152e-03 -1.751282e-03 -1.953340e-03 7.814754e-06 2.623469e-03 < Transition dipole moment: 26 -> 44 -1.313856e-03 3.587416e-04 1.231331e-06 1.361953e-03 -3.339491e-03 9.118304e-04 3.129733e-06 3.461740e-03 < Transition dipole moment: 26 -> 45 3.036528e-04 -1.064159e-04 -4.502276e-05 3.248945e-04 7.718085e-04 -2.704823e-04 -1.144365e-04 8.257995e-04 < Transition dipole moment: 26 -> 46 1.282879e-03 -7.082949e-05 -1.769645e-04 1.296962e-03 3.260754e-03 -1.800306e-04 -4.497989e-04 3.296550e-03 < Transition dipole moment: 26 -> 47 -1.039719e-03 1.710750e-04 1.028980e-04 1.058712e-03 -2.642703e-03 4.348293e-04 2.615408e-04 2.690977e-03 < Transition dipole moment: 26 -> 48 1.404224e-03 1.791651e-04 5.336006e-05 1.416613e-03 3.569183e-03 4.553924e-04 1.356278e-04 3.600673e-03 < Transition dipole moment: 26 -> 49 -5.722053e-04 -4.349733e-04 6.954691e-06 7.187970e-04 -1.454401e-03 -1.105592e-03 1.767706e-05 1.827000e-03 < Transition dipole moment: 27 -> 28 -6.667199e-02 -1.602417e-02 7.522475e-04 6.857474e-02 -1.694633e-01 -4.072938e-02 1.912023e-03 1.742996e-01 < Transition dipole moment: 27 -> 29 -2.444944e-01 -3.971284e-02 -1.054771e-03 2.477009e-01 -6.214430e-01 -1.009400e-01 -2.680962e-03 6.295931e-01 < Transition dipole moment: 27 -> 30 -3.354661e-02 3.480723e-03 -2.531904e-03 3.382161e-02 -8.526700e-02 8.847118e-03 -6.435461e-03 8.596597e-02 < Transition dipole moment: 27 -> 31 -1.674683e-02 7.878354e-02 -3.238911e-02 8.681219e-02 -4.256620e-02 2.002478e-01 -8.232492e-02 2.206546e-01 < Transition dipole moment: 27 -> 32 1.624530e-02 3.925251e-03 -3.845452e-04 1.671721e-02 4.129143e-02 9.976995e-03 -9.774167e-04 4.249092e-02 < Transition dipole moment: 27 -> 33 -8.646332e-03 3.378409e-03 -2.103570e-03 9.518283e-03 -2.197679e-02 8.587060e-03 -5.346744e-03 2.419307e-02 < Transition dipole moment: 27 -> 34 1.400863e-03 9.902813e-04 -2.341680e-04 1.731447e-03 3.560640e-03 2.517044e-03 -5.951959e-04 4.400901e-03 < Transition dipole moment: 27 -> 35 -1.289373e-02 -1.550778e-03 -7.598829e-04 1.300887e-02 -3.277260e-02 -3.941684e-03 -1.931430e-03 3.306524e-02 < Transition dipole moment: 27 -> 36 -7.432695e-03 -1.022276e-03 -4.369648e-05 7.502793e-03 -1.889203e-02 -2.598366e-03 -1.110654e-04 1.907020e-02 < Transition dipole moment: 27 -> 37 7.570979e-03 7.049397e-04 4.105804e-04 7.614804e-03 1.924351e-02 1.791778e-03 1.043592e-03 1.935490e-02 < Transition dipole moment: 27 -> 38 -7.717584e-03 4.030276e-04 -4.730794e-04 7.742567e-03 -1.961615e-02 1.024394e-03 -1.202448e-03 1.967965e-02 < Transition dipole moment: 27 -> 39 6.508470e-03 3.991940e-03 -1.092473e-03 7.712928e-03 1.654288e-02 1.014650e-02 -2.776790e-03 1.960431e-02 < Transition dipole moment: 27 -> 40 3.328758e-03 9.058291e-04 -6.589297e-05 3.450434e-03 8.460860e-03 2.302388e-03 -1.674833e-04 8.770131e-03 < Transition dipole moment: 27 -> 41 1.486417e-03 1.968389e-04 3.854609e-04 1.548148e-03 3.778096e-03 5.003146e-04 9.797442e-04 3.935000e-03 < Transition dipole moment: 27 -> 42 2.890652e-03 2.951539e-04 3.492503e-05 2.905892e-03 7.347307e-03 7.502064e-04 8.877060e-05 7.386041e-03 < Transition dipole moment: 27 -> 43 2.233219e-03 1.435150e-04 8.868786e-05 2.239583e-03 5.676279e-03 3.647789e-04 2.254221e-04 5.692453e-03 < Transition dipole moment: 27 -> 44 -1.596469e-03 -1.987365e-04 1.464784e-05 1.608858e-03 -4.057819e-03 -5.051380e-04 3.723109e-05 4.089309e-03 < Transition dipole moment: 27 -> 45 6.414842e-04 -6.170110e-04 1.686472e-04 9.058954e-04 1.630491e-03 -1.568286e-03 4.286586e-04 2.302557e-03 < Transition dipole moment: 27 -> 46 2.727443e-03 7.224901e-04 -2.242517e-04 2.830411e-03 6.932469e-03 1.836387e-03 -5.699910e-04 7.194188e-03 < Transition dipole moment: 27 -> 47 -5.855708e-04 -4.583315e-04 6.587790e-05 7.465258e-04 -1.488373e-03 -1.164963e-03 1.674450e-04 1.897480e-03 < Transition dipole moment: 27 -> 48 -1.149960e-03 1.402743e-04 -7.442665e-05 1.160872e-03 -2.922908e-03 3.565417e-04 -1.891737e-04 2.950644e-03 < Transition dipole moment: 27 -> 49 1.240721e-03 7.344193e-05 5.253873e-05 1.244003e-03 3.153599e-03 1.866708e-04 1.335402e-04 3.161940e-03 < Transition dipole moment: 28 -> 29 -5.814311e-02 1.611027e-02 8.597329e-04 6.033988e-02 -1.477851e-01 4.094823e-02 2.185224e-03 1.533687e-01 < Transition dipole moment: 28 -> 30 3.323482e-01 3.097896e-03 9.994949e-05 3.323627e-01 8.447452e-01 7.874069e-03 2.540463e-04 8.447819e-01 < Transition dipole moment: 28 -> 31 -1.706160e-01 -2.092540e-02 -6.676810e-06 1.718944e-01 -4.336627e-01 -5.318707e-02 -1.697076e-05 4.369121e-01 < Transition dipole moment: 28 -> 32 -1.300051e-01 -1.862487e-02 -1.064527e-02 1.317632e-01 -3.304401e-01 -4.733972e-02 -2.705757e-02 3.349087e-01 < Transition dipole moment: 28 -> 33 9.256799e-03 2.977672e-03 1.950657e-03 9.917657e-03 2.352844e-02 7.568490e-03 4.958076e-03 2.520818e-02 < Transition dipole moment: 28 -> 34 3.291147e-02 4.469761e-03 4.309606e-03 3.349203e-02 8.365262e-02 1.136100e-02 1.095393e-02 8.512826e-02 < Transition dipole moment: 28 -> 35 4.951904e-02 5.641847e-02 4.113002e-03 7.518043e-02 1.258649e-01 1.434015e-01 1.045421e-02 1.910896e-01 < Transition dipole moment: 28 -> 36 5.324852e-02 6.231099e-03 3.654432e-03 5.373627e-02 1.353443e-01 1.583788e-02 9.288642e-03 1.365840e-01 < Transition dipole moment: 28 -> 37 -3.335968e-02 -2.793764e-02 -1.996244e-03 4.355875e-02 -8.479187e-02 -7.101041e-02 -5.073946e-03 1.107153e-01 < Transition dipole moment: 28 -> 38 2.815754e-03 3.055765e-03 5.200938e-04 4.187681e-03 7.156935e-03 7.766982e-03 1.321947e-03 1.064403e-02 < Transition dipole moment: 28 -> 39 5.100151e-03 6.764843e-04 -2.983131e-04 5.153462e-03 1.296329e-02 1.719452e-03 -7.582365e-04 1.309880e-02 < Transition dipole moment: 28 -> 40 -6.307139e-03 -1.306861e-04 -6.445758e-04 6.341338e-03 -1.603115e-02 -3.321709e-04 -1.638349e-03 1.611808e-02 < Transition dipole moment: 28 -> 41 -5.582014e-03 -7.217685e-04 -4.201848e-04 5.644147e-03 -1.418807e-02 -1.834553e-03 -1.068004e-03 1.434599e-02 < Transition dipole moment: 28 -> 42 -2.083291e-02 -2.113006e-03 -1.307137e-03 2.098055e-02 -5.295198e-02 -5.370727e-03 -3.322413e-03 5.332724e-02 < Transition dipole moment: 28 -> 43 -9.439999e-03 -7.368482e-03 -4.607707e-04 1.198417e-02 -2.399409e-02 -1.872882e-02 -1.171162e-03 3.046074e-02 < Transition dipole moment: 28 -> 44 1.108858e-02 7.866783e-05 5.097910e-04 1.110057e-02 2.818436e-02 1.999537e-04 1.295760e-03 2.821484e-02 < Transition dipole moment: 28 -> 45 -2.335166e-03 -9.081459e-04 -1.580693e-04 2.510521e-03 -5.935402e-03 -2.308277e-03 -4.017721e-04 6.381110e-03 < Transition dipole moment: 28 -> 46 8.182066e-04 -1.518349e-04 -2.532987e-04 8.698713e-04 2.079674e-03 -3.859258e-04 -6.438213e-04 2.210993e-03 < Transition dipole moment: 28 -> 47 -4.676381e-03 6.301259e-04 6.163154e-05 4.719046e-03 -1.188618e-02 1.601621e-03 1.566518e-04 1.199462e-02 < Transition dipole moment: 28 -> 48 3.790202e-03 -4.412712e-04 2.316014e-05 3.815873e-03 9.633735e-03 -1.121600e-03 5.886721e-05 9.698984e-03 < Transition dipole moment: 28 -> 49 -5.934742e-03 -4.378249e-03 -2.522209e-04 7.379285e-03 -1.508461e-02 -1.112840e-02 -6.410818e-04 1.875628e-02 < Transition dipole moment: 29 -> 30 -1.821716e-01 7.953690e-06 1.039261e-03 1.821746e-01 -4.630342e-01 2.021627e-05 2.641539e-03 4.630417e-01 < Transition dipole moment: 29 -> 31 -2.115164e-01 -3.661406e-02 6.600666e-03 2.147634e-01 -5.376211e-01 -9.306368e-02 1.677722e-02 5.458743e-01 < Transition dipole moment: 29 -> 32 6.019570e-02 -4.785613e-04 1.803088e-03 6.022460e-02 1.530022e-01 -1.216382e-03 4.582993e-03 1.530757e-01 < Transition dipole moment: 29 -> 33 -3.157182e-02 -3.553583e-03 -3.522774e-04 3.177313e-02 -8.024759e-02 -9.032309e-03 -8.954001e-04 8.075927e-02 < Transition dipole moment: 29 -> 34 -1.494044e-02 5.878309e-04 -1.075373e-03 1.499062e-02 -3.797482e-02 1.494117e-03 -2.733327e-03 3.810237e-02 < Transition dipole moment: 29 -> 35 -2.116251e-02 -2.113367e-02 5.258310e-04 2.991254e-02 -5.378974e-02 -5.371644e-02 1.336529e-03 7.603012e-02 < Transition dipole moment: 29 -> 36 -2.561752e-02 2.577573e-04 -5.467307e-04 2.562465e-02 -6.511326e-02 6.551538e-04 -1.389651e-03 6.513138e-02 < Transition dipole moment: 29 -> 37 1.439950e-02 1.059442e-02 -2.559319e-04 1.787883e-02 3.659988e-02 2.692833e-02 -6.505142e-04 4.544347e-02 < Transition dipole moment: 29 -> 38 1.419136e-03 3.060609e-03 9.202178e-04 3.496867e-03 3.607085e-03 7.779293e-03 2.338961e-03 8.888150e-03 < Transition dipole moment: 29 -> 39 1.400918e-02 2.241048e-04 -2.442976e-04 1.401310e-02 3.560780e-02 5.696176e-04 -6.209427e-04 3.561777e-02 < Transition dipole moment: 29 -> 40 7.450328e-03 -1.177639e-03 5.347491e-04 7.561757e-03 1.893685e-02 -2.993259e-03 1.359197e-03 1.922007e-02 < Transition dipole moment: 29 -> 41 4.194738e-03 1.185296e-03 2.737647e-04 4.367574e-03 1.066196e-02 3.012723e-03 6.958406e-04 1.110127e-02 < Transition dipole moment: 29 -> 42 1.009670e-02 -1.489427e-04 1.841823e-04 1.009948e-02 2.566325e-02 -3.785745e-04 4.681448e-04 2.567031e-02 < Transition dipole moment: 29 -> 43 4.341676e-03 2.728179e-03 -1.183705e-04 5.129047e-03 1.103544e-02 6.934340e-03 -3.008677e-04 1.303674e-02 < Transition dipole moment: 29 -> 44 -5.411682e-03 5.704222e-04 -3.459594e-05 5.441772e-03 -1.375513e-02 1.449869e-03 -8.793414e-05 1.383161e-02 < Transition dipole moment: 29 -> 45 -3.020515e-03 -1.088601e-03 -2.500690e-04 3.220418e-03 -7.677384e-03 -2.766947e-03 -6.356122e-04 8.185489e-03 < Transition dipole moment: 29 -> 46 5.159684e-03 -4.944381e-04 -3.738207e-04 5.196783e-03 1.311461e-02 -1.256737e-03 -9.501577e-04 1.320891e-02 < Transition dipole moment: 29 -> 47 1.613559e-03 -7.661706e-05 4.105743e-05 1.615899e-03 4.101259e-03 -1.947412e-04 1.043576e-04 4.107206e-03 < Transition dipole moment: 29 -> 48 -1.963540e-03 -1.946792e-04 -2.185150e-05 1.973288e-03 -4.990822e-03 -4.948254e-04 -5.554099e-05 5.015600e-03 < Transition dipole moment: 29 -> 49 2.511157e-03 1.644931e-03 -7.199383e-05 3.002814e-03 6.382727e-03 4.180997e-03 -1.829901e-04 7.632393e-03 < Transition dipole moment: 30 -> 31 1.027157e-02 -7.342666e-03 2.267904e-03 1.282822e-02 2.610773e-02 -1.866320e-02 5.764438e-03 3.260609e-02 < Transition dipole moment: 30 -> 32 2.472601e-02 5.483979e-02 -4.398808e-03 6.031689e-02 6.284726e-02 1.393889e-01 -1.118066e-02 1.533103e-01 < Transition dipole moment: 30 -> 33 -6.688420e-03 -1.187915e-02 8.600065e-04 1.365975e-02 -1.700027e-02 -3.019379e-02 2.185919e-03 3.471963e-02 < Transition dipole moment: 30 -> 34 3.545280e-02 -1.798755e-02 1.657085e-03 3.978943e-02 9.011205e-02 -4.571981e-02 4.211890e-03 1.011347e-01 < Transition dipole moment: 30 -> 35 1.450320e-01 -1.773748e-02 -7.308937e-03 1.462954e-01 3.686348e-01 -4.508417e-02 -1.857747e-02 3.718458e-01 < Transition dipole moment: 30 -> 36 -1.403964e-02 -2.023576e-02 1.453746e-03 2.467206e-02 -3.568520e-02 -5.143418e-02 3.695055e-03 6.271014e-02 < Transition dipole moment: 30 -> 37 -6.940069e-02 8.870204e-03 3.282056e-03 7.004219e-02 -1.763990e-01 2.254581e-02 8.342156e-03 1.780295e-01 < Transition dipole moment: 30 -> 38 4.032249e-03 -5.750931e-04 -5.287427e-05 4.073397e-03 1.024896e-02 -1.461741e-03 -1.343930e-04 1.035354e-02 < Transition dipole moment: 30 -> 39 3.295760e-03 4.603631e-04 -1.183956e-04 3.329863e-03 8.376988e-03 1.170126e-03 -3.009316e-04 8.463669e-03 < Transition dipole moment: 30 -> 40 2.589447e-04 3.557633e-03 -5.656396e-04 3.611614e-03 6.581719e-04 9.042604e-03 -1.437713e-03 9.179809e-03 < Transition dipole moment: 30 -> 41 1.725305e-03 -4.659568e-04 7.892505e-04 1.953640e-03 4.385290e-03 -1.184344e-03 2.006075e-03 4.965660e-03 < Transition dipole moment: 30 -> 42 5.013914e-03 7.263088e-03 -5.241175e-04 8.841181e-03 1.274410e-02 1.846093e-02 -1.332174e-03 2.247205e-02 < Transition dipole moment: 30 -> 43 -2.044278e-02 2.528705e-03 6.170882e-04 2.060783e-02 -5.196038e-02 6.427329e-03 1.568482e-03 5.237988e-02 < Transition dipole moment: 30 -> 44 -5.750298e-03 -4.035669e-03 2.987278e-04 7.031486e-03 -1.461580e-02 -1.025765e-02 7.592906e-04 1.787226e-02 < Transition dipole moment: 30 -> 45 -8.101056e-04 1.195500e-04 4.163826e-05 8.199372e-04 -2.059083e-03 3.038657e-04 1.058339e-04 2.084073e-03 < Transition dipole moment: 30 -> 46 4.477939e-04 5.389959e-05 -7.463017e-05 4.571588e-04 1.138179e-03 1.369991e-04 -1.896910e-04 1.161982e-03 < Transition dipole moment: 30 -> 47 -5.936509e-04 -8.162744e-04 5.633006e-05 1.010890e-03 -1.508910e-03 -2.074763e-03 1.431768e-04 2.569426e-03 < Transition dipole moment: 30 -> 48 -8.042867e-03 2.263961e-03 -9.600001e-05 8.355982e-03 -2.044293e-02 5.754415e-03 -2.440077e-04 2.123879e-02 < Transition dipole moment: 30 -> 49 -1.170743e-02 1.146357e-03 3.861770e-04 1.176976e-02 -2.975732e-02 2.913750e-03 9.815643e-04 2.991574e-02 < Transition dipole moment: 31 -> 32 -2.399291e-02 -6.851881e-03 -1.009725e-03 2.497254e-02 -6.098392e-02 -1.741575e-02 -2.566465e-03 6.347388e-02 < Transition dipole moment: 31 -> 33 1.735614e-02 3.581782e-03 -1.050786e-03 1.775300e-02 4.411493e-02 9.103984e-03 -2.670832e-03 4.512364e-02 < Transition dipole moment: 31 -> 34 9.988026e-03 2.094658e-03 4.665543e-04 1.021596e-02 2.538703e-02 5.324091e-03 1.185863e-03 2.596640e-02 < Transition dipole moment: 31 -> 35 8.337835e-03 4.639381e-04 2.359221e-03 8.677595e-03 2.119267e-02 1.179213e-03 5.996542e-03 2.205625e-02 < Transition dipole moment: 31 -> 36 1.108942e-02 2.555448e-03 3.178497e-04 1.138449e-02 2.818649e-02 6.495303e-03 8.078935e-04 2.893648e-02 < Transition dipole moment: 31 -> 37 -5.142405e-03 -2.110173e-04 -1.126485e-03 5.268569e-03 -1.307069e-02 -5.363525e-04 -2.863239e-03 1.339137e-02 < Transition dipole moment: 31 -> 38 4.266452e-03 5.481959e-04 5.015782e-04 4.330671e-03 1.084424e-02 1.393375e-03 1.274885e-03 1.100747e-02 < Transition dipole moment: 31 -> 39 -7.292664e-03 -2.665840e-03 7.051251e-04 7.796593e-03 -1.853611e-02 -6.775891e-03 1.792249e-03 1.981697e-02 < Transition dipole moment: 31 -> 40 -1.330034e-04 6.682023e-04 -1.873198e-04 7.065925e-04 -3.380609e-04 1.698401e-03 -4.761194e-04 1.795979e-03 < Transition dipole moment: 31 -> 41 -2.776782e-03 3.791076e-04 1.834745e-04 2.808541e-03 -7.057877e-03 9.635956e-04 4.663457e-04 7.138601e-03 < Transition dipole moment: 31 -> 42 -4.171298e-03 -9.088788e-04 -1.149053e-04 4.270713e-03 -1.060238e-02 -2.310140e-03 -2.920602e-04 1.085507e-02 < Transition dipole moment: 31 -> 43 -1.604438e-03 -8.289553e-05 -2.976000e-04 1.633909e-03 -4.078076e-03 -2.106995e-04 -7.564239e-04 4.152983e-03 < Transition dipole moment: 31 -> 44 2.176587e-03 4.664852e-04 2.577407e-05 2.226163e-03 5.532333e-03 1.185687e-03 6.551116e-05 5.658344e-03 < Transition dipole moment: 31 -> 45 -1.049639e-03 -1.852697e-04 -3.202619e-04 1.112939e-03 -2.667916e-03 -4.709086e-04 -8.140247e-04 2.828810e-03 < Transition dipole moment: 31 -> 46 -1.716119e-03 -4.770357e-04 2.354030e-04 1.796676e-03 -4.361941e-03 -1.212504e-03 5.983348e-04 4.566695e-03 < Transition dipole moment: 31 -> 47 -1.717547e-04 -6.712638e-05 -2.355418e-05 1.859044e-04 -4.365571e-04 -1.706183e-04 -5.986878e-05 4.725219e-04 < Transition dipole moment: 31 -> 48 -2.282495e-04 1.816435e-04 -5.984222e-05 2.977807e-04 -5.801526e-04 4.616919e-04 -1.521038e-04 7.568831e-04 < Transition dipole moment: 31 -> 49 -9.811497e-04 -3.890097e-05 -1.819238e-04 9.986312e-04 -2.493834e-03 -9.887642e-05 -4.624043e-04 2.538268e-03 < Transition dipole moment: 32 -> 33 -1.461346e-02 -2.310734e-03 1.699351e-03 1.489230e-02 -3.714372e-02 -5.873302e-03 4.319321e-03 3.785245e-02 < Transition dipole moment: 32 -> 34 -1.670421e-02 1.403331e-02 -4.637855e-03 2.230413e-02 -4.245788e-02 3.566913e-02 -1.178825e-02 5.669146e-02 < Transition dipole moment: 32 -> 35 2.203748e-01 1.147160e-02 9.943335e-04 2.206754e-01 5.601369e-01 2.915791e-02 2.527344e-03 5.609010e-01 < Transition dipole moment: 32 -> 36 -2.829613e-02 3.368939e-04 -2.592635e-03 2.841666e-02 -7.192161e-02 8.562990e-04 -6.589821e-03 7.222795e-02 < Transition dipole moment: 32 -> 37 -1.141763e-01 -7.387845e-03 -5.058724e-04 1.144162e-01 -2.902074e-01 -1.877803e-02 -1.285800e-03 2.908171e-01 < Transition dipole moment: 32 -> 38 2.732328e-03 -1.010533e-04 -1.315032e-04 2.737357e-03 6.944887e-03 -2.568519e-04 -3.342479e-04 6.957669e-03 < Transition dipole moment: 32 -> 39 -3.567032e-03 -9.338744e-04 2.140089e-04 3.693459e-03 -9.066494e-03 -2.373672e-03 5.439564e-04 9.387839e-03 < Transition dipole moment: 32 -> 40 -5.941529e-03 1.585575e-03 -6.738541e-04 6.186266e-03 -1.510186e-02 4.030130e-03 -1.712767e-03 1.572392e-02 < Transition dipole moment: 32 -> 41 3.438006e-04 -2.120482e-03 -2.116101e-05 2.148276e-03 8.738542e-04 -5.389728e-03 -5.378593e-05 5.460374e-03 < Transition dipole moment: 32 -> 42 2.981612e-03 -6.558705e-04 6.185504e-04 3.114929e-03 7.578503e-03 -1.667057e-03 1.572199e-03 7.917360e-03 < Transition dipole moment: 32 -> 43 -3.153722e-02 -1.962468e-03 2.045060e-05 3.159822e-02 -8.015963e-02 -4.988098e-03 5.198025e-05 8.031469e-02 < Transition dipole moment: 32 -> 44 -9.969782e-03 -2.501987e-03 -1.673789e-03 1.041432e-02 -2.534066e-02 -6.359417e-03 -4.254349e-03 2.647057e-02 < Transition dipole moment: 32 -> 45 1.009286e-03 3.019942e-04 8.824848e-05 1.057188e-03 2.565350e-03 7.675929e-04 2.243053e-04 2.687105e-03 < Transition dipole moment: 32 -> 46 4.083224e-04 -6.477201e-05 1.148585e-04 4.290863e-04 1.037852e-03 -1.646341e-04 2.919412e-04 1.090629e-03 < Transition dipole moment: 32 -> 47 1.785589e-03 -3.452228e-04 8.464173e-05 1.820624e-03 4.538515e-03 -8.774690e-04 2.151379e-04 4.627564e-03 < Transition dipole moment: 32 -> 48 8.253961e-04 8.118526e-04 1.536368e-05 1.157851e-03 2.097948e-03 2.063524e-03 3.905058e-05 2.942965e-03 < Transition dipole moment: 32 -> 49 -1.890058e-02 -1.327816e-03 -8.153409e-05 1.894734e-02 -4.804050e-02 -3.374973e-03 -2.072390e-04 4.815935e-02 < Transition dipole moment: 33 -> 34 1.944787e-03 -2.051329e-03 7.516491e-04 2.924914e-03 4.943156e-03 -5.213960e-03 1.910502e-03 7.434392e-03 < Transition dipole moment: 33 -> 35 -4.355820e-02 -1.853528e-03 -1.411281e-04 4.359785e-02 -1.107139e-01 -4.711200e-03 -3.587119e-04 1.108147e-01 < Transition dipole moment: 33 -> 36 3.759187e-03 2.041932e-04 4.939383e-04 3.796993e-03 9.554903e-03 5.190073e-04 1.255466e-03 9.650996e-03 < Transition dipole moment: 33 -> 37 2.289429e-02 1.303882e-03 5.788938e-07 2.293139e-02 5.819149e-02 3.314138e-03 1.471401e-06 5.828579e-02 < Transition dipole moment: 33 -> 38 6.163540e-03 1.318037e-03 5.176712e-04 6.324115e-03 1.566616e-02 3.350116e-03 1.315789e-03 1.607430e-02 < Transition dipole moment: 33 -> 39 -8.301777e-03 -1.662890e-03 4.118065e-04 8.476691e-03 -2.110102e-02 -4.226646e-03 1.046708e-03 2.154560e-02 < Transition dipole moment: 33 -> 40 2.006467e-03 -2.171185e-04 1.338308e-04 2.022613e-03 5.099932e-03 -5.518604e-04 3.401641e-04 5.140969e-03 < Transition dipole moment: 33 -> 41 -9.077874e-04 6.831869e-04 5.473355e-05 1.137461e-03 -2.307366e-03 1.736488e-03 1.391188e-04 2.891139e-03 < Transition dipole moment: 33 -> 42 -1.699890e-05 9.822945e-06 -1.170413e-04 1.186766e-04 -4.320690e-05 2.496744e-05 -2.974895e-04 3.016458e-04 < Transition dipole moment: 33 -> 43 6.092802e-03 2.679241e-04 -5.911359e-05 6.098977e-03 1.548636e-02 6.809953e-04 -1.502518e-04 1.550206e-02 < Transition dipole moment: 33 -> 44 1.569973e-03 5.317981e-04 3.158549e-04 1.687421e-03 3.990474e-03 1.351696e-03 8.028232e-04 4.288996e-03 < Transition dipole moment: 33 -> 45 2.155310e-04 -6.207109e-05 -8.483695e-06 2.244513e-04 5.478252e-04 -1.577690e-04 -2.156341e-05 5.704985e-04 < Transition dipole moment: 33 -> 46 3.180870e-04 5.238416e-05 -1.630405e-05 3.227836e-04 8.084967e-04 1.331473e-04 -4.144078e-05 8.204343e-04 < Transition dipole moment: 33 -> 47 -3.787600e-04 3.532019e-05 -1.577623e-05 3.807303e-04 -9.627121e-04 8.977498e-05 -4.009919e-05 9.677201e-04 < Transition dipole moment: 33 -> 48 -1.084330e-04 -1.897210e-04 -6.124631e-06 2.186076e-04 -2.756092e-04 -4.822227e-04 -1.556726e-05 5.556451e-04 < Transition dipole moment: 33 -> 49 3.695388e-03 1.960418e-04 -1.741987e-05 3.700625e-03 9.392741e-03 4.982885e-04 -4.427690e-05 9.406054e-03 < Transition dipole moment: 34 -> 35 -6.513908e-02 4.646258e-04 2.958304e-05 6.514075e-02 -1.655671e-01 1.180961e-03 7.519260e-05 1.655713e-01 < Transition dipole moment: 34 -> 36 1.077777e-02 3.291914e-04 1.122030e-03 1.084101e-02 2.739436e-02 8.367213e-04 2.851916e-03 2.755511e-02 < Transition dipole moment: 34 -> 37 3.300162e-02 -3.044842e-04 1.306825e-05 3.300303e-02 8.388177e-02 -7.739219e-04 3.321620e-05 8.388535e-02 < Transition dipole moment: 34 -> 38 1.334193e-03 6.078399e-04 1.244158e-04 1.471400e-03 3.391180e-03 1.544975e-03 3.162336e-04 3.739927e-03 < Transition dipole moment: 34 -> 39 1.127326e-03 4.218634e-04 -9.464047e-05 1.207389e-03 2.865377e-03 1.072270e-03 -2.405521e-04 3.068878e-03 < Transition dipole moment: 34 -> 40 -6.373885e-03 1.854900e-03 -7.881364e-04 6.684925e-03 -1.620080e-02 4.714687e-03 -2.003243e-03 1.699139e-02 < Transition dipole moment: 34 -> 41 3.405042e-03 -2.776421e-05 -1.391419e-04 3.407997e-03 8.654756e-03 -7.056959e-05 -3.536635e-04 8.662266e-03 < Transition dipole moment: 34 -> 42 -1.252170e-03 1.788253e-04 -2.922923e-04 1.298208e-03 -3.182700e-03 4.545288e-04 -7.429330e-04 3.299715e-03 < Transition dipole moment: 34 -> 43 8.330845e-03 -2.725000e-04 -1.246669e-04 8.336233e-03 2.117490e-02 -6.926260e-04 -3.168718e-04 2.118860e-02 < Transition dipole moment: 34 -> 44 3.371434e-03 8.076975e-04 6.415885e-04 3.525703e-03 8.569333e-03 2.052963e-03 1.630756e-03 8.961444e-03 < Transition dipole moment: 34 -> 45 -3.711810e-04 -1.163954e-04 -3.175478e-05 3.902968e-04 -9.434481e-04 -2.958476e-04 -8.071261e-05 9.920356e-04 < Transition dipole moment: 34 -> 46 -3.369674e-04 2.684030e-05 -4.385101e-05 3.408670e-04 -8.564859e-04 6.822125e-05 -1.114582e-04 8.663978e-04 < Transition dipole moment: 34 -> 47 -1.596353e-03 1.392815e-04 -1.826447e-05 1.602522e-03 -4.057526e-03 3.540183e-04 -4.642367e-05 4.073205e-03 < Transition dipole moment: 34 -> 48 -2.018305e-04 -2.155455e-04 -1.076106e-05 2.954847e-04 -5.130021e-04 -5.478620e-04 -2.735190e-05 7.510473e-04 < Transition dipole moment: 34 -> 49 5.163910e-03 -1.063474e-04 -2.956992e-05 5.165090e-03 1.312535e-02 -2.703081e-04 -7.515926e-05 1.312835e-02 < Transition dipole moment: 35 -> 36 -8.668396e-02 -5.641746e-03 -4.180924e-04 8.686837e-02 -2.203287e-01 -1.433989e-02 -1.062685e-03 2.207974e-01 < Transition dipole moment: 35 -> 37 3.749007e-02 -1.158272e-02 -2.297794e-03 3.930578e-02 9.529027e-02 -2.944033e-02 -5.840412e-03 9.990535e-02 < Transition dipole moment: 35 -> 38 2.204052e-03 1.465407e-03 3.107151e-04 2.664921e-03 5.602142e-03 3.724695e-03 7.897592e-04 6.773556e-03 < Transition dipole moment: 35 -> 39 -2.625409e-04 -3.193648e-04 7.822081e-05 4.207614e-04 -6.673126e-04 -8.117446e-04 1.988175e-04 1.069469e-03 < Transition dipole moment: 35 -> 40 7.005525e-03 1.646344e-03 -1.101167e-04 7.197219e-03 1.780627e-02 4.184589e-03 -2.798889e-04 1.829351e-02 < Transition dipole moment: 35 -> 41 -1.757737e-03 1.722493e-03 2.693668e-04 2.475718e-03 -4.467723e-03 4.378142e-03 6.846623e-04 6.292650e-03 < Transition dipole moment: 35 -> 42 3.255802e-02 2.147580e-03 1.506036e-04 3.262912e-02 8.275425e-02 5.458606e-03 3.827961e-04 8.293497e-02 < Transition dipole moment: 35 -> 43 -4.016719e-03 -7.492016e-03 -2.623144e-03 8.896360e-03 -1.020948e-02 -1.904281e-02 -6.667367e-03 2.261230e-02 < Transition dipole moment: 35 -> 44 -2.002230e-02 -2.243493e-03 -3.907746e-04 2.015139e-02 -5.089162e-02 -5.702391e-03 -9.932501e-04 5.121974e-02 < Transition dipole moment: 35 -> 45 -8.898652e-04 -3.496603e-04 -1.177867e-04 9.633255e-04 -2.261812e-03 -8.887481e-04 -2.993840e-04 2.448530e-03 < Transition dipole moment: 35 -> 46 -9.039376e-04 -3.046693e-04 -3.694170e-05 9.546157e-04 -2.297581e-03 -7.743924e-04 -9.389645e-05 2.426392e-03 < Transition dipole moment: 35 -> 47 -2.265708e-03 4.263151e-05 2.145603e-05 2.266210e-03 -5.758856e-03 1.083585e-04 5.453580e-05 5.760133e-03 < Transition dipole moment: 35 -> 48 2.364892e-03 -1.083599e-03 -1.002433e-04 2.603257e-03 6.010956e-03 -2.754234e-03 -2.547931e-04 6.616821e-03 < Transition dipole moment: 35 -> 49 2.814418e-03 -3.923320e-03 -1.211404e-03 4.978040e-03 7.153537e-03 -9.972086e-03 -3.079084e-03 1.265292e-02 < Transition dipole moment: 36 -> 37 4.875928e-02 3.575876e-03 1.871124e-04 4.889059e-02 1.239338e-01 9.088973e-03 4.755924e-04 1.242675e-01 < Transition dipole moment: 36 -> 38 -1.971787e-03 -1.041107e-04 4.710744e-05 1.975096e-03 -5.011784e-03 -2.646231e-04 1.197352e-04 5.020194e-03 < Transition dipole moment: 36 -> 39 1.596324e-03 3.112449e-04 -5.004799e-05 1.627153e-03 4.057451e-03 7.911057e-04 -1.272093e-04 4.135812e-03 < Transition dipole moment: 36 -> 40 8.150697e-03 -1.201177e-03 7.257488e-04 8.270635e-03 2.071701e-02 -3.053087e-03 1.844670e-03 2.102186e-02 < Transition dipole moment: 36 -> 41 -1.811782e-03 1.399736e-03 6.498950e-05 2.290423e-03 -4.605091e-03 3.557775e-03 1.651869e-04 5.821676e-03 < Transition dipole moment: 36 -> 42 2.557126e-02 1.898240e-03 7.722972e-04 2.565325e-02 6.499567e-02 4.824845e-03 1.962984e-03 6.520406e-02 < Transition dipole moment: 36 -> 43 1.412169e-02 9.293969e-04 -3.419358e-05 1.415228e-02 3.589377e-02 2.362292e-03 -8.691144e-05 3.597152e-02 < Transition dipole moment: 36 -> 44 2.669224e-03 1.419348e-03 8.046017e-04 3.128368e-03 6.784491e-03 3.607624e-03 2.045094e-03 7.951521e-03 < Transition dipole moment: 36 -> 45 -5.347837e-04 -1.784847e-04 -5.034154e-05 5.660254e-04 -1.359285e-03 -4.536629e-04 -1.279555e-04 1.438693e-03 < Transition dipole moment: 36 -> 46 -1.891037e-04 -9.468320e-06 -5.142649e-05 1.962002e-04 -4.806537e-04 -2.406607e-05 -1.307131e-04 4.986913e-04 < Transition dipole moment: 36 -> 47 -4.830256e-04 1.041224e-04 -3.082530e-05 4.950812e-04 -1.227729e-03 2.646528e-04 -7.835012e-05 1.258371e-03 < Transition dipole moment: 36 -> 48 -5.145567e-04 -4.096066e-04 -6.181772e-06 6.577115e-04 -1.307873e-03 -1.041116e-03 -1.571250e-05 1.671736e-03 < Transition dipole moment: 36 -> 49 8.176630e-03 6.133767e-04 2.321049e-05 8.199637e-03 2.078292e-02 1.559048e-03 5.899521e-05 2.084140e-02 < Transition dipole moment: 37 -> 38 -1.305820e-02 -2.680705e-03 -5.296287e-04 1.334104e-02 -3.319065e-02 -6.813674e-03 -1.346182e-03 3.390955e-02 < Transition dipole moment: 37 -> 39 -2.973649e-03 -4.813401e-04 1.274586e-05 3.012381e-03 -7.558262e-03 -1.223445e-03 3.239676e-05 7.656709e-03 < Transition dipole moment: 37 -> 40 -8.700471e-03 -1.401925e-04 -8.741890e-05 8.702039e-03 -2.211440e-02 -3.563338e-04 -2.221967e-04 2.211838e-02 < Transition dipole moment: 37 -> 41 -1.158984e-02 1.774205e-03 7.764174e-04 1.175053e-02 -2.945844e-02 4.509580e-03 1.973456e-03 2.986688e-02 < Transition dipole moment: 37 -> 42 -1.864809e-02 -1.413961e-03 -7.816224e-05 1.870178e-02 -4.739873e-02 -3.593931e-03 -1.986687e-04 4.753520e-02 < Transition dipole moment: 37 -> 43 4.486767e-03 4.196789e-03 1.645984e-03 6.360297e-03 1.140423e-02 1.066718e-02 4.183674e-03 1.616627e-02 < Transition dipole moment: 37 -> 44 1.202590e-02 1.358588e-03 2.182068e-04 1.210437e-02 3.056680e-02 3.453187e-03 5.546264e-04 3.076624e-02 < Transition dipole moment: 37 -> 45 1.217903e-03 3.005665e-04 9.986196e-05 1.258412e-03 3.095601e-03 7.639640e-04 2.538238e-04 3.198564e-03 < Transition dipole moment: 37 -> 46 8.656699e-04 2.039359e-04 4.185910e-05 8.903518e-04 2.200314e-03 5.183535e-04 1.063952e-04 2.263049e-03 < Transition dipole moment: 37 -> 47 2.070367e-03 -1.503081e-04 -1.574998e-05 2.075876e-03 5.262350e-03 -3.820450e-04 -4.003246e-05 5.276352e-03 < Transition dipole moment: 37 -> 48 -1.604750e-03 7.352904e-04 3.597092e-05 1.765551e-03 -4.078869e-03 1.868922e-03 9.142897e-05 4.487583e-03 < Transition dipole moment: 37 -> 49 -2.454168e-03 2.775616e-03 9.731131e-04 3.830657e-03 -6.237874e-03 7.054913e-03 2.473407e-03 9.736561e-03 < Transition dipole moment: 38 -> 39 1.797893e-03 2.621649e-04 -1.727008e-05 1.816989e-03 4.569790e-03 6.663567e-04 -4.389618e-05 4.618327e-03 < Transition dipole moment: 38 -> 40 4.942834e-03 1.195991e-04 2.211518e-04 4.949224e-03 1.256343e-02 3.039907e-04 5.621119e-04 1.257968e-02 < Transition dipole moment: 38 -> 41 -1.176353e-03 -7.379455e-04 -2.460688e-04 1.410291e-03 -2.989993e-03 -1.875671e-03 -6.254446e-04 3.584603e-03 < Transition dipole moment: 38 -> 42 4.236520e-03 5.853467e-04 1.105436e-04 4.278195e-03 1.076816e-02 1.487803e-03 2.809738e-04 1.087409e-02 < Transition dipole moment: 38 -> 43 1.796361e-04 -1.679454e-04 -7.289666e-05 2.564931e-04 4.565894e-04 -4.268746e-04 -1.852849e-04 6.519404e-04 < Transition dipole moment: 38 -> 44 -6.588234e-04 -5.085532e-05 6.475697e-06 6.608150e-04 -1.674562e-03 -1.292614e-04 1.645958e-05 1.679625e-03 < Transition dipole moment: 38 -> 45 -8.317743e-04 3.451962e-04 2.820738e-04 9.437025e-04 -2.114160e-03 8.774014e-04 7.169602e-04 2.398653e-03 < Transition dipole moment: 38 -> 46 1.951444e-03 4.944640e-04 6.192443e-05 2.014066e-03 4.960076e-03 1.256802e-03 1.573962e-04 5.119246e-03 < Transition dipole moment: 38 -> 47 -7.450429e-04 -1.624766e-04 -3.729132e-05 7.634646e-04 -1.893710e-03 -4.129743e-04 -9.478510e-05 1.940534e-03 < Transition dipole moment: 38 -> 48 5.939571e-04 -8.900840e-05 2.542077e-05 6.011271e-04 1.509689e-03 -2.262368e-04 6.461317e-05 1.527913e-03 < Transition dipole moment: 38 -> 49 6.862921e-04 -4.462924e-05 -2.750944e-05 6.882916e-04 1.744381e-03 -1.134362e-04 -6.992205e-05 1.749463e-03 < Transition dipole moment: 39 -> 40 -5.551519e-03 -5.697938e-03 1.477913e-03 8.091359e-03 -1.411056e-02 -1.448272e-02 3.756482e-03 2.056619e-02 < Transition dipole moment: 39 -> 41 7.354058e-03 1.022809e-03 -4.992619e-04 7.441611e-03 1.869215e-02 2.599721e-03 -1.268998e-03 1.891469e-02 < Transition dipole moment: 39 -> 42 -1.125592e-03 -2.047951e-04 3.752115e-05 1.144686e-03 -2.860970e-03 -5.205372e-04 9.536927e-05 2.909502e-03 < Transition dipole moment: 39 -> 43 1.091308e-04 8.138881e-05 -4.400695e-06 1.362095e-04 2.773828e-04 2.068698e-04 -1.118545e-05 3.462101e-04 < Transition dipole moment: 39 -> 44 3.020925e-04 8.184796e-05 -1.580065e-05 3.133825e-04 7.678426e-04 2.080368e-04 -4.016126e-05 7.965391e-04 < Transition dipole moment: 39 -> 45 8.258164e-03 1.929307e-03 2.618701e-04 8.484578e-03 2.099016e-02 4.903810e-03 6.656076e-04 2.156565e-02 < Transition dipole moment: 39 -> 46 4.017374e-04 -3.700697e-04 -1.978236e-04 5.809292e-04 1.021115e-03 -9.406237e-04 -5.028175e-04 1.476575e-03 < Transition dipole moment: 39 -> 47 -9.482737e-04 -8.073213e-05 7.340028e-05 9.545304e-04 -2.410272e-03 -2.052006e-04 1.865649e-04 2.426175e-03 < Transition dipole moment: 39 -> 48 -1.101796e-04 -1.001837e-04 4.495313e-05 1.555542e-04 -2.800486e-04 -2.546417e-04 1.142595e-04 3.953794e-04 < Transition dipole moment: 39 -> 49 2.291488e-04 9.379154e-05 -8.540651e-07 2.476020e-04 5.824383e-04 2.383944e-04 -2.170817e-06 6.293417e-04 < Transition dipole moment: 40 -> 41 -1.020776e-01 1.838504e-02 -4.700181e-04 1.037211e-01 -2.594555e-01 4.673013e-02 -1.194667e-03 2.636329e-01 < Transition dipole moment: 40 -> 42 -3.890025e-03 8.564058e-04 -4.490797e-04 4.008416e-03 -9.887459e-03 2.176767e-03 -1.141447e-03 1.018838e-02 < Transition dipole moment: 40 -> 43 -1.561218e-03 -2.916303e-04 -2.902219e-05 1.588488e-03 -3.968222e-03 -7.412503e-04 -7.376706e-05 4.037534e-03 < Transition dipole moment: 40 -> 44 1.445293e-04 -1.512911e-04 4.402755e-05 2.138133e-04 3.673568e-04 -3.845436e-04 1.119069e-04 5.434592e-04 < Transition dipole moment: 40 -> 45 7.912939e-04 1.400287e-06 5.059019e-05 7.929107e-04 2.011269e-03 3.559176e-06 1.285875e-04 2.015378e-03 < Transition dipole moment: 40 -> 46 3.759600e-03 -4.198061e-04 1.599494e-04 3.786346e-03 9.555953e-03 -1.067041e-03 4.065510e-04 9.623933e-03 < Transition dipole moment: 40 -> 47 1.711940e-02 -1.953677e-03 5.667063e-04 1.723983e-02 4.351317e-02 -4.965753e-03 1.440424e-03 4.381929e-02 < Transition dipole moment: 40 -> 48 6.245209e-03 -1.026959e-03 2.684262e-05 6.329139e-03 1.587374e-02 -2.610269e-03 6.822714e-05 1.608707e-02 < Transition dipole moment: 40 -> 49 -1.470759e-04 -2.721896e-04 2.337084e-05 3.102656e-04 -3.738298e-04 -6.918372e-04 5.940275e-05 7.886166e-04 < Transition dipole moment: 41 -> 42 4.208363e-03 -1.084475e-03 -1.393736e-04 4.348084e-03 1.069659e-02 -2.756460e-03 -3.542525e-04 1.105173e-02 < Transition dipole moment: 41 -> 43 3.526675e-04 -5.978264e-04 -1.996893e-04 7.222511e-04 8.963916e-04 -1.519523e-03 -5.075596e-04 1.835779e-03 < Transition dipole moment: 41 -> 44 -2.389517e-04 3.041748e-04 2.861075e-05 3.878644e-04 -6.073548e-04 7.731354e-04 7.272129e-05 9.858532e-04 < Transition dipole moment: 41 -> 45 3.064856e-04 -2.190796e-04 -4.739692e-05 3.797048e-04 7.790088e-04 -5.568448e-04 -1.204710e-04 9.651135e-04 < Transition dipole moment: 41 -> 46 -1.548204e-04 -4.011479e-05 1.045539e-05 1.602743e-04 -3.935142e-04 -1.019617e-04 2.657495e-05 4.073768e-04 < Transition dipole moment: 41 -> 47 2.588959e-03 -3.291656e-04 4.212794e-05 2.610140e-03 6.580479e-03 -8.366556e-04 1.070786e-04 6.634317e-03 < Transition dipole moment: 41 -> 48 -9.235748e-03 2.490135e-03 3.378344e-04 9.571517e-03 -2.347493e-02 6.329292e-03 8.586896e-04 2.432837e-02 < Transition dipole moment: 41 -> 49 1.182863e-03 -5.024262e-04 -1.930722e-04 1.299567e-03 3.006539e-03 -1.277040e-03 -4.907408e-04 3.303171e-03 < Transition dipole moment: 42 -> 43 -5.480879e-03 -3.200952e-04 4.174151e-05 5.490376e-03 -1.393101e-02 -8.136009e-04 1.060964e-04 1.395515e-02 < Transition dipole moment: 42 -> 44 -3.393919e-03 -1.352029e-03 -7.102314e-04 3.721707e-03 -8.626484e-03 -3.436517e-03 -1.805228e-03 9.459637e-03 < Transition dipole moment: 42 -> 45 7.612032e-05 3.750461e-05 2.737805e-06 8.490227e-05 1.934786e-04 9.532724e-05 6.958808e-06 2.158001e-04 < Transition dipole moment: 42 -> 46 -4.110236e-04 -2.840288e-05 3.149999e-05 4.132062e-04 -1.044718e-03 -7.219293e-05 8.006499e-05 1.050266e-03 < Transition dipole moment: 42 -> 47 -8.585298e-04 -1.574501e-05 2.382243e-05 8.590045e-04 -2.182165e-03 -4.001984e-05 6.055058e-05 2.183372e-03 < Transition dipole moment: 42 -> 48 -6.385269e-04 3.581472e-04 -7.217406e-06 7.321463e-04 -1.622974e-03 9.103196e-04 -1.834482e-05 1.860931e-03 < Transition dipole moment: 42 -> 49 -3.255613e-03 -2.484986e-04 -1.398086e-05 3.265113e-03 -8.274946e-03 -6.316207e-04 -3.553580e-05 8.299092e-03 < Transition dipole moment: 43 -> 44 1.684086e-03 4.555048e-04 1.603652e-04 1.751955e-03 4.280519e-03 1.157778e-03 4.076079e-04 4.453026e-03 < Transition dipole moment: 43 -> 45 3.867451e-03 6.173320e-04 1.458987e-04 3.919128e-03 9.830082e-03 1.569102e-03 3.708377e-04 9.961431e-03 < Transition dipole moment: 43 -> 46 1.754945e-03 3.118571e-05 5.800258e-05 1.756181e-03 4.460627e-03 7.926619e-05 1.474279e-04 4.463766e-03 < Transition dipole moment: 43 -> 47 4.810599e-03 -8.761754e-04 2.967023e-06 4.889740e-03 1.222733e-02 -2.227016e-03 7.541421e-06 1.242848e-02 < Transition dipole moment: 43 -> 48 -3.295392e-03 5.658013e-04 -4.179621e-04 3.369634e-03 -8.376052e-03 1.438124e-03 -1.062354e-03 8.564756e-03 < Transition dipole moment: 43 -> 49 -1.869811e-02 -7.805058e-04 -5.673579e-04 1.872299e-02 -4.752586e-02 -1.983848e-03 -1.442080e-03 4.758910e-02 < Transition dipole moment: 44 -> 45 -1.838614e-04 -4.644791e-05 -1.474496e-05 1.902100e-04 -4.673292e-04 -1.180588e-04 -3.747795e-05 4.834657e-04 < Transition dipole moment: 44 -> 46 -3.159055e-04 -6.166327e-05 -8.742923e-06 3.219861e-04 -8.029518e-04 -1.567324e-04 -2.222230e-05 8.184072e-04 < Transition dipole moment: 44 -> 47 1.793374e-04 2.136762e-05 -4.994236e-06 1.806749e-04 4.558302e-04 5.431108e-05 -1.269409e-05 4.592298e-04 < Transition dipole moment: 44 -> 48 -3.387676e-04 -7.034582e-05 -1.348096e-05 3.462568e-04 -8.610615e-04 -1.788013e-04 -3.426519e-05 8.800971e-04 < Transition dipole moment: 44 -> 49 2.808313e-04 8.336099e-05 -5.817151e-05 2.986624e-04 7.138022e-04 2.118825e-04 -1.478573e-04 7.591242e-04 < Transition dipole moment: 45 -> 46 -4.227283e-01 -7.947779e-02 -1.795528e-03 4.301385e-01 -1.074468e+00 -2.020124e-01 -4.563777e-03 1.093303e+00 < Transition dipole moment: 45 -> 47 1.001655e-01 1.625176e-02 1.736025e-03 1.014902e-01 2.545953e-01 4.130786e-02 4.412537e-03 2.579623e-01 < Transition dipole moment: 45 -> 48 -1.827397e-02 2.926621e-03 -2.026233e-03 1.861743e-02 -4.644781e-02 7.438729e-03 -5.150172e-03 4.732080e-02 < Transition dipole moment: 45 -> 49 -3.718014e-03 -4.948155e-04 -1.285503e-04 3.752998e-03 -9.450251e-03 -1.257696e-03 -3.267422e-04 9.539173e-03 < Transition dipole moment: 46 -> 47 -1.121055e-01 -1.489896e-03 8.263245e-03 1.124195e-01 -2.849438e-01 -3.786940e-03 2.100308e-02 2.857419e-01 < Transition dipole moment: 46 -> 48 -8.300975e-02 3.661279e-03 1.313868e-03 8.310084e-02 -2.109898e-01 9.306045e-03 3.339520e-03 2.112213e-01 < Transition dipole moment: 46 -> 49 -2.156858e-03 2.134531e-05 -4.873781e-05 2.157514e-03 -5.482186e-03 5.425439e-05 -1.238792e-04 5.483854e-03 < Transition dipole moment: 47 -> 48 -3.034428e-01 5.755556e-02 -1.752981e-03 3.088580e-01 -7.712748e-01 1.462917e-01 -4.455634e-03 7.850388e-01 < Transition dipole moment: 47 -> 49 -4.762302e-03 1.004474e-03 2.290288e-05 4.867136e-03 -1.210457e-02 2.553118e-03 5.821332e-05 1.237103e-02 < Transition dipole moment: 48 -> 49 7.943761e-04 -4.467878e-04 3.873468e-04 9.902981e-04 2.019103e-03 -1.135622e-03 9.845375e-04 2.517087e-03 > Transition dipole moment: 0 -> 1 -1.068793e-03 3.739911e-04 6.905418e-03 6.997641e-03 -2.716602e-03 9.505907e-04 1.755182e-02 1.778623e-02 > Transition dipole moment: 0 -> 2 2.999788e-06 1.007676e-05 2.092481e-04 2.095121e-04 7.624702e-06 2.561256e-05 5.318557e-04 5.325267e-04 > Transition dipole moment: 0 -> 3 -3.057853e-02 -4.686898e-03 6.229789e-03 3.155668e-02 -7.772290e-02 -1.191291e-02 1.583455e-02 8.020909e-02 > Transition dipole moment: 0 -> 4 -1.356782e-01 4.650784e-03 1.929917e-03 1.357716e-01 -3.448598e-01 1.182112e-02 4.905361e-03 3.450972e-01 > Transition dipole moment: 0 -> 5 -2.159529e-03 1.945418e-04 2.836794e-04 2.186752e-03 -5.488975e-03 4.944761e-04 7.210412e-04 5.558170e-03 > Transition dipole moment: 0 -> 6 -7.959588e-03 -1.247372e-02 -1.687334e-01 1.693810e-01 -2.023126e-02 -3.170504e-02 -4.288777e-01 4.305236e-01 > Transition dipole moment: 0 -> 7 -4.744691e-02 8.952203e-03 -3.488489e-03 4.840992e-02 -1.205980e-01 2.275423e-02 -8.866856e-03 1.230458e-01 > Transition dipole moment: 0 -> 8 1.352147e-04 2.605428e-03 8.230533e-03 8.634130e-03 3.436816e-04 6.622338e-03 2.091993e-02 2.194577e-02 > Transition dipole moment: 0 -> 9 -1.128826e-02 2.318782e-02 4.644452e-01 4.651607e-01 -2.869190e-02 5.893757e-02 1.180502e+00 1.182321e+00 > Transition dipole moment: 0 -> 10 2.858834e-03 2.081744e-02 2.552678e-02 3.306290e-02 7.266433e-03 5.291267e-02 6.488261e-02 8.403752e-02 > Transition dipole moment: 0 -> 11 1.212568e-02 1.318350e-02 8.795696e-04 1.793350e-02 3.082041e-02 3.350911e-02 2.235643e-03 4.558241e-02 > Transition dipole moment: 0 -> 12 -4.331821e-03 -4.910686e-02 1.577519e-01 1.652752e-01 -1.101039e-02 -1.248172e-01 4.009654e-01 4.200878e-01 > Transition dipole moment: 0 -> 13 6.593727e-02 1.890973e-01 1.027288e-01 2.250749e-01 1.675959e-01 4.806375e-01 2.611107e-01 5.720836e-01 > Transition dipole moment: 0 -> 14 -7.343803e-03 -1.530083e-01 3.471210e-01 3.794186e-01 -1.866609e-02 -3.889085e-01 8.822938e-01 9.643861e-01 > Transition dipole moment: 0 -> 15 6.853604e-04 -1.915797e-03 -3.595508e-04 2.066222e-03 1.742013e-03 -4.869472e-03 -9.138873e-04 5.251814e-03 > Transition dipole moment: 0 -> 16 7.236926e-04 -1.499817e-03 8.347089e-02 8.348750e-02 1.839444e-03 -3.812156e-03 2.121619e-01 2.122041e-01 > Transition dipole moment: 0 -> 17 9.579808e-02 -6.534804e-03 -1.148193e-03 9.602757e-02 2.434945e-01 -1.660982e-02 -2.918417e-03 2.440778e-01 > Transition dipole moment: 0 -> 18 5.539641e-01 -1.624406e-02 1.318316e-04 5.542022e-01 1.408036e+00 -4.128829e-02 3.350826e-04 1.408642e+00 > Transition dipole moment: 0 -> 19 -4.435271e-04 -1.428970e-03 4.425951e-03 4.672014e-03 -1.127334e-03 -3.632079e-03 1.124965e-02 1.187508e-02 > Transition dipole moment: 0 -> 20 -4.626868e-03 4.932033e-03 1.050263e-03 6.843677e-03 -1.176033e-02 1.253598e-02 2.669504e-03 1.739490e-02 > Transition dipole moment: 0 -> 21 -5.489818e-03 1.620835e-02 1.754670e-01 1.762995e-01 -1.395373e-02 4.119753e-02 4.459927e-01 4.481087e-01 > Transition dipole moment: 0 -> 22 -1.892113e-03 1.735929e-03 -2.280143e-04 2.577893e-03 -4.809272e-03 4.412292e-03 -5.795548e-04 6.552351e-03 > Transition dipole moment: 0 -> 23 2.812256e-04 -4.508223e-04 1.578213e-03 1.665258e-03 7.148043e-04 -1.145876e-03 4.011417e-03 4.232664e-03 > Transition dipole moment: 0 -> 24 -8.664958e-04 1.901476e-03 2.677617e-03 3.396478e-03 -2.202413e-03 4.833072e-03 6.805825e-03 8.632987e-03 > Transition dipole moment: 0 -> 25 -3.244250e-03 1.326496e-02 -2.973986e-03 1.397601e-02 -8.246064e-03 3.371617e-02 -7.559120e-03 3.552348e-02 > Transition dipole moment: 0 -> 26 -5.535662e-03 1.922831e-01 -1.481088e-02 1.929321e-01 -1.407025e-02 4.887350e-01 -3.764551e-02 4.903846e-01 > Transition dipole moment: 0 -> 27 6.983246e-02 -5.289176e-03 6.823228e-05 7.003251e-02 1.774964e-01 -1.344375e-02 1.734292e-04 1.780049e-01 > Transition dipole moment: 0 -> 28 -1.012039e-03 -1.805832e-05 3.499958e-03 3.643385e-03 -2.572347e-03 -4.589969e-05 8.896007e-03 9.260563e-03 > Transition dipole moment: 0 -> 29 1.191572e-03 6.328003e-04 3.580994e-03 3.826722e-03 3.028674e-03 1.608418e-03 9.101981e-03 9.726558e-03 > Transition dipole moment: 0 -> 30 4.514613e-02 -1.522240e-02 5.132506e-03 4.791907e-02 1.147500e-01 -3.869149e-02 1.304553e-02 1.217981e-01 > Transition dipole moment: 0 -> 31 -9.352853e-04 6.748310e-03 -2.447334e-02 2.540391e-02 -2.377259e-03 1.715250e-02 -6.220504e-02 6.457032e-02 > Transition dipole moment: 0 -> 32 -1.785831e-02 -2.357404e-02 -7.217975e-03 3.044263e-02 -4.539130e-02 -5.991925e-02 -1.834627e-02 7.737746e-02 > Transition dipole moment: 0 -> 33 1.148550e-03 -1.137996e-02 5.449116e-02 5.567863e-02 2.919323e-03 -2.892498e-02 1.385028e-01 1.415210e-01 > Transition dipole moment: 0 -> 34 2.210630e-02 5.015821e-02 1.514746e-02 5.686809e-02 5.618861e-02 1.274895e-01 3.850100e-02 1.445443e-01 > Transition dipole moment: 0 -> 35 6.244514e-02 1.114908e-02 -8.088046e-03 6.394618e-02 1.587197e-01 2.833815e-02 -2.055777e-02 1.625350e-01 > Transition dipole moment: 0 -> 36 9.716194e-03 -1.088932e-02 3.268562e-02 3.579569e-02 2.469611e-02 -2.767789e-02 8.307858e-02 9.098359e-02 > Transition dipole moment: 0 -> 37 -2.560183e-02 3.761488e-02 2.154838e-02 5.034546e-02 -6.507338e-02 9.560750e-02 5.477053e-02 1.279654e-01 > Transition dipole moment: 0 -> 38 1.963125e-02 -3.135946e-02 1.573909e-02 4.020598e-02 4.989766e-02 -7.970781e-02 4.000479e-02 1.021934e-01 > Transition dipole moment: 0 -> 39 9.747886e-02 -2.856005e-03 3.320506e-03 9.757720e-02 2.477666e-01 -7.259242e-03 8.439886e-03 2.480166e-01 > Transition dipole moment: 0 -> 40 -2.103129e-02 2.862016e-03 2.170248e-02 3.035628e-02 -5.345622e-02 7.274519e-03 5.516220e-02 7.715799e-02 > Transition dipole moment: 0 -> 41 7.896889e-02 -2.063560e-02 -2.574638e-03 8.166114e-02 2.007189e-01 -5.245048e-02 -6.544078e-03 2.075620e-01 > Transition dipole moment: 0 -> 42 2.222399e-01 -1.858076e-02 -2.072053e-03 2.230249e-01 5.648776e-01 -4.722759e-02 -5.266633e-03 5.668729e-01 > Transition dipole moment: 0 -> 43 -4.379431e-02 2.849735e-03 9.479267e-04 4.389716e-02 -1.113140e-01 7.243305e-03 2.409390e-03 1.115755e-01 > Transition dipole moment: 0 -> 44 -1.402690e-03 3.158511e-03 7.328222e-02 7.336367e-02 -3.565284e-03 8.028136e-03 1.862649e-01 1.864719e-01 > Transition dipole moment: 0 -> 45 -9.707777e-03 8.805926e-02 3.080064e-03 8.864627e-02 -2.467471e-02 2.238244e-01 7.828745e-03 2.253164e-01 > Transition dipole moment: 0 -> 46 2.642147e-01 -2.962351e-03 1.771424e-03 2.642372e-01 6.715668e-01 -7.529547e-03 4.502511e-03 6.716241e-01 > Transition dipole moment: 0 -> 47 -6.201352e-02 -4.430592e-03 1.906214e-03 6.220080e-02 -1.576227e-01 -1.126144e-02 4.845112e-03 1.580987e-01 > Transition dipole moment: 0 -> 48 7.197395e-03 -1.687128e-03 -3.444346e-02 3.522784e-02 1.829396e-02 -4.288252e-03 -8.754656e-02 8.954026e-02 > Transition dipole moment: 0 -> 49 1.597646e-02 -3.510318e-02 2.236435e-03 3.863266e-02 4.060813e-02 -8.922341e-02 5.684453e-03 9.819445e-02 > Transition dipole moment: 1 -> 2 3.991333e-02 -8.150393e-04 2.624517e-04 3.992251e-02 1.014496e-01 -2.071624e-03 6.670859e-04 1.014729e-01 > Transition dipole moment: 1 -> 3 -1.372927e-02 2.803548e-04 -9.027736e-05 1.373243e-02 -3.489633e-02 7.125909e-04 -2.294622e-04 3.490436e-02 > Transition dipole moment: 1 -> 4 4.531617e-03 -9.253665e-05 2.979783e-05 4.532660e-03 1.151822e-02 -2.352047e-04 7.573855e-05 1.152087e-02 > Transition dipole moment: 1 -> 5 -3.259011e-04 6.654974e-06 -2.142976e-06 3.259760e-04 -8.283580e-04 1.691526e-05 -5.446902e-06 8.285486e-04 > Transition dipole moment: 1 -> 6 3.115753e-01 -6.362438e-03 2.048776e-03 3.116470e-01 7.919455e-01 -1.617171e-02 5.207470e-03 7.921277e-01 > Transition dipole moment: 1 -> 7 1.191785e-02 -2.433651e-04 7.836628e-05 1.192059e-02 3.029215e-02 -6.185726e-04 1.991872e-04 3.029912e-02 > Transition dipole moment: 1 -> 8 -1.585355e-02 3.237332e-04 -1.042457e-04 1.585720e-02 -4.029572e-02 8.228478e-04 -2.649662e-04 4.030499e-02 > Transition dipole moment: 1 -> 9 1.452015e-01 -2.965047e-03 9.547781e-04 1.452349e-01 3.690654e-01 -7.536399e-03 2.426804e-03 3.691503e-01 > Transition dipole moment: 1 -> 10 5.678518e-03 -1.159566e-04 3.733932e-05 5.679824e-03 1.443335e-02 -2.947324e-04 9.490711e-05 1.443668e-02 > Transition dipole moment: 1 -> 11 -2.023206e-04 4.131432e-06 -1.330367e-06 2.023671e-04 -5.142477e-04 1.050106e-05 -3.381457e-06 5.143660e-04 > Transition dipole moment: 1 -> 12 -1.645333e-02 3.359808e-04 -1.081896e-04 1.645712e-02 -4.182021e-02 8.539782e-04 -2.749905e-04 4.182983e-02 > Transition dipole moment: 1 -> 13 -5.599247e-03 1.143379e-04 -3.681807e-05 5.600535e-03 -1.423187e-02 2.906180e-04 -9.358223e-05 1.423514e-02 > Transition dipole moment: 1 -> 14 -9.527873e-03 1.945613e-04 -6.265091e-05 9.530065e-03 -2.421744e-02 4.945257e-04 -1.592428e-04 2.422301e-02 > Transition dipole moment: 1 -> 15 5.569576e-04 -1.137320e-05 3.662297e-06 5.570857e-04 1.415645e-03 -2.890780e-05 9.308633e-06 1.415971e-03 > Transition dipole moment: 1 -> 16 -1.790925e-03 3.657109e-05 -1.177630e-05 1.791337e-03 -4.552078e-03 9.295446e-05 -2.993237e-05 4.553125e-03 > Transition dipole moment: 1 -> 17 1.147362e-04 -2.342940e-06 7.544526e-07 1.147626e-04 2.916304e-04 -5.955160e-06 1.917628e-06 2.916975e-04 > Transition dipole moment: 1 -> 18 1.244337e-04 -2.540963e-06 8.182185e-07 1.244623e-04 3.162789e-04 -6.458486e-06 2.079704e-06 3.163516e-04 > Transition dipole moment: 1 -> 19 -1.582914e-02 3.232346e-04 -1.040852e-04 1.583278e-02 -4.023367e-02 8.215807e-04 -2.645581e-04 4.024293e-02 > Transition dipole moment: 1 -> 20 -4.993849e-03 1.019755e-04 -3.283726e-05 4.994998e-03 -1.269310e-02 2.591960e-04 -8.346400e-05 1.269602e-02 > Transition dipole moment: 1 -> 21 -7.015403e-04 1.432561e-05 -4.613007e-06 7.017018e-04 -1.783138e-03 3.641208e-05 -1.172510e-05 1.783548e-03 > Transition dipole moment: 1 -> 22 -4.024708e-05 8.218546e-07 -2.646463e-07 4.025634e-05 -1.022979e-04 2.088946e-06 -6.726640e-07 1.023214e-04 > Transition dipole moment: 1 -> 23 -6.709991e-05 1.370195e-06 -4.412182e-07 6.711535e-05 -1.705510e-04 3.482690e-06 -1.121465e-06 1.705902e-04 > Transition dipole moment: 1 -> 24 -2.285577e-05 4.667199e-07 -1.502890e-07 2.286102e-05 -5.809357e-05 1.186284e-06 -3.819966e-07 5.810694e-05 > Transition dipole moment: 1 -> 25 -9.571230e-06 1.954467e-07 -6.293601e-08 9.573432e-06 -2.432765e-05 4.967761e-07 -1.599674e-07 2.433324e-05 > Transition dipole moment: 1 -> 26 3.246153e-05 -6.628719e-07 2.134521e-07 3.246900e-05 8.250901e-05 -1.684853e-06 5.425413e-07 8.252799e-05 > Transition dipole moment: 1 -> 27 2.725636e-04 -5.565811e-06 1.792253e-06 2.726263e-04 6.927877e-04 -1.414688e-05 4.555454e-06 6.929471e-04 > Transition dipole moment: 1 -> 28 -6.114460e-05 1.248587e-06 -4.020588e-07 6.115867e-05 -1.554141e-04 3.173591e-06 -1.021932e-06 1.554499e-04 > Transition dipole moment: 1 -> 29 1.182519e-05 -2.414732e-07 7.775704e-08 1.182791e-05 3.005665e-05 -6.137637e-07 1.976387e-07 3.006357e-05 > Transition dipole moment: 1 -> 30 4.658948e-04 -9.513677e-06 3.063510e-06 4.660020e-04 1.184187e-03 -2.418136e-05 7.786667e-06 1.184459e-03 > Transition dipole moment: 1 -> 31 4.354693e-03 -8.892383e-05 2.863446e-05 4.355695e-03 1.106853e-02 -2.260219e-04 7.278156e-05 1.107108e-02 > Transition dipole moment: 1 -> 32 1.417598e-03 -2.894766e-05 9.321470e-06 1.417924e-03 3.603174e-03 -7.357764e-05 2.369282e-05 3.604003e-03 > Transition dipole moment: 1 -> 33 4.569702e-03 -9.331436e-05 3.004826e-05 4.570754e-03 1.161503e-02 -2.371815e-04 7.637508e-05 1.161770e-02 > Transition dipole moment: 1 -> 34 1.438115e-03 -2.936664e-05 9.456385e-06 1.438446e-03 3.655325e-03 -7.464257e-05 2.403574e-05 3.656166e-03 > Transition dipole moment: 1 -> 35 -5.301858e-04 1.082651e-05 -3.486258e-06 5.303078e-04 -1.347598e-03 2.751826e-05 -8.861186e-06 1.347908e-03 > Transition dipole moment: 1 -> 36 3.441192e-06 -7.026992e-08 2.262770e-08 3.441983e-06 8.746639e-06 -1.786083e-07 5.751388e-08 8.748651e-06 > Transition dipole moment: 1 -> 37 -4.886443e-04 9.978228e-06 -3.213101e-06 4.887568e-04 -1.242010e-03 2.536213e-05 -8.166889e-06 1.242296e-03 > Transition dipole moment: 1 -> 38 -6.438984e-04 1.314855e-05 -4.233980e-06 6.440465e-04 -1.636627e-03 3.342029e-05 -1.076171e-05 1.637003e-03 > Transition dipole moment: 1 -> 39 1.119375e-04 -2.285788e-06 7.360493e-07 1.119632e-04 2.845167e-04 -5.809896e-06 1.870851e-06 2.845822e-04 > Transition dipole moment: 1 -> 40 -1.820469e-04 3.717440e-06 -1.197057e-06 1.820888e-04 -4.627173e-04 9.448792e-06 -3.042616e-06 4.628237e-04 > Transition dipole moment: 1 -> 41 8.357829e-05 -1.706688e-06 5.495725e-07 8.359752e-05 2.124349e-04 -4.337968e-06 1.396874e-06 2.124838e-04 > Transition dipole moment: 1 -> 42 2.794647e-04 -5.706734e-06 1.837632e-06 2.795290e-04 7.103287e-04 -1.450507e-05 4.670795e-06 7.104921e-04 > Transition dipole moment: 1 -> 43 8.759910e-05 -1.788794e-06 5.760115e-07 8.761926e-05 2.226548e-04 -4.546661e-06 1.464075e-06 2.227060e-04 > Transition dipole moment: 1 -> 44 -7.572062e-06 1.546232e-07 -4.979040e-08 7.573805e-06 -1.924627e-05 3.930131e-07 -1.265546e-07 1.925069e-05 > Transition dipole moment: 1 -> 45 2.115027e-06 -4.318932e-08 1.390744e-08 2.115513e-06 5.375862e-06 -1.097763e-07 3.534920e-08 5.377099e-06 > Transition dipole moment: 1 -> 46 1.294502e-04 -2.643403e-06 8.512051e-07 1.294800e-04 3.290297e-04 -6.718861e-06 2.163548e-06 3.291054e-04 > Transition dipole moment: 1 -> 47 -8.657138e-05 1.767807e-06 -5.692536e-07 8.659130e-05 -2.200425e-04 4.493319e-06 -1.446899e-06 2.200932e-04 > Transition dipole moment: 1 -> 48 -4.648857e-05 9.493071e-07 -3.056874e-07 4.649926e-05 -1.181622e-04 2.412898e-06 -7.769801e-07 1.181894e-04 > Transition dipole moment: 1 -> 49 1.677689e-05 -3.425879e-07 1.103171e-07 1.678075e-05 4.264261e-05 -8.707717e-07 2.803982e-07 4.265242e-05 > Transition dipole moment: 2 -> 3 -4.053688e-04 8.252392e-06 -2.669630e-06 4.054616e-04 -1.030345e-03 2.097549e-05 -6.785524e-06 1.030581e-03 > Transition dipole moment: 2 -> 4 -1.488074e-04 3.645715e-06 -8.799800e-07 1.488546e-04 -3.782307e-04 9.266485e-06 -2.236686e-06 3.783508e-04 > Transition dipole moment: 2 -> 5 -1.575307e-05 3.340668e-07 -1.015750e-07 1.575694e-05 -4.004031e-05 8.491132e-07 -2.581780e-07 4.005014e-05 > Transition dipole moment: 2 -> 6 9.476577e-03 -1.935259e-04 6.231167e-05 9.478758e-03 2.408706e-02 -4.918937e-04 1.583805e-04 2.409260e-02 > Transition dipole moment: 2 -> 7 2.574945e-04 -5.036151e-06 1.729183e-06 2.575496e-04 6.544859e-04 -1.280062e-05 4.395145e-06 6.546258e-04 > Transition dipole moment: 2 -> 8 -4.846240e-04 9.901905e-06 -3.185728e-06 4.847356e-04 -1.231792e-03 2.516814e-05 -8.097314e-06 1.232075e-03 > Transition dipole moment: 2 -> 9 4.414564e-03 -9.014829e-05 2.902784e-05 4.415580e-03 1.122070e-02 -2.291341e-04 7.378142e-05 1.122329e-02 > Transition dipole moment: 2 -> 10 1.731834e-04 -3.537662e-06 1.138577e-06 1.732233e-04 4.401885e-04 -8.991841e-06 2.893976e-06 4.402898e-04 > Transition dipole moment: 2 -> 11 1.244272e-06 -4.107210e-08 5.639856e-09 1.244963e-06 3.162625e-06 -1.043949e-07 1.433509e-08 3.164380e-06 > Transition dipole moment: 2 -> 12 -5.009630e-04 1.023154e-05 -3.293816e-06 5.010783e-04 -1.273321e-03 2.600599e-05 -8.372047e-06 1.273614e-03 > Transition dipole moment: 2 -> 13 -1.629141e-04 3.311309e-06 -1.073753e-06 1.629513e-04 -4.140864e-04 8.416510e-06 -2.729208e-06 4.141809e-04 > Transition dipole moment: 2 -> 14 -2.917145e-04 5.961318e-06 -1.917460e-06 2.917817e-04 -7.414644e-04 1.515216e-05 -4.873697e-06 7.416352e-04 > Transition dipole moment: 2 -> 15 1.700256e-05 -3.473504e-07 1.117760e-07 1.700648e-05 4.321621e-05 -8.828767e-07 2.841063e-07 4.322616e-05 > Transition dipole moment: 2 -> 16 -5.445113e-05 1.111931e-06 -3.580413e-07 5.446366e-05 -1.384010e-04 2.826248e-06 -9.100504e-07 1.384328e-04 > Transition dipole moment: 2 -> 17 6.228283e-06 -1.329888e-07 4.001217e-08 6.229832e-06 1.583072e-05 -3.380238e-07 1.017008e-07 1.583466e-05 > Transition dipole moment: 2 -> 18 7.992268e-06 -1.721221e-07 5.110625e-08 7.994285e-06 2.031432e-05 -4.374908e-07 1.298992e-07 2.031945e-05 > Transition dipole moment: 2 -> 19 -4.811696e-04 9.825620e-06 -3.163946e-06 4.812803e-04 -1.223011e-03 2.497424e-05 -8.041950e-06 1.223293e-03 > Transition dipole moment: 2 -> 20 -1.518141e-04 3.100113e-06 -9.982538e-07 1.518490e-04 -3.858729e-04 7.879703e-06 -2.537309e-06 3.859617e-04 > Transition dipole moment: 2 -> 21 -2.128060e-05 4.344614e-07 -1.399466e-07 2.128549e-05 -5.408990e-05 1.104291e-06 -3.557088e-07 5.410234e-05 > Transition dipole moment: 2 -> 22 -3.499060e-06 7.627237e-08 -2.222590e-08 3.499962e-06 -8.893726e-06 1.938651e-07 -5.649262e-08 8.896018e-06 > Transition dipole moment: 2 -> 23 -2.038440e-06 4.162289e-08 -1.340425e-08 2.038909e-06 -5.181199e-06 1.057949e-07 -3.407022e-08 5.182391e-06 > Transition dipole moment: 2 -> 24 -1.406605e-06 3.023120e-08 -9.004473e-09 1.406959e-06 -3.575235e-06 7.684006e-08 -2.288709e-08 3.576133e-06 > Transition dipole moment: 2 -> 25 -2.910316e-07 5.943136e-09 -1.913657e-09 2.910986e-07 -7.397288e-07 1.510595e-08 -4.864033e-09 7.398990e-07 > Transition dipole moment: 2 -> 26 1.126049e-06 -2.328930e-08 7.356485e-09 1.126314e-06 2.862131e-06 -5.919552e-08 1.869832e-08 2.862804e-06 > Transition dipole moment: 2 -> 27 8.625021e-06 -1.768450e-07 5.659731e-08 8.627019e-06 2.192262e-05 -4.494952e-07 1.438560e-07 2.192770e-05 > Transition dipole moment: 2 -> 28 -1.955943e-06 4.014699e-08 -1.282792e-08 1.956397e-06 -4.971511e-06 1.020435e-07 -3.260532e-08 4.972665e-06 > Transition dipole moment: 2 -> 29 4.839431e-07 -1.014595e-08 3.139390e-09 4.840596e-07 1.230061e-06 -2.578845e-08 7.979535e-09 1.230357e-06 > Transition dipole moment: 2 -> 30 1.591532e-05 -3.287093e-07 1.040490e-07 1.591906e-05 4.045273e-05 -8.354959e-07 2.644663e-07 4.046222e-05 > Transition dipole moment: 2 -> 31 1.323587e-04 -2.702773e-06 8.703336e-07 1.323892e-04 3.364223e-04 -6.869765e-06 2.212168e-06 3.364997e-04 > Transition dipole moment: 2 -> 32 4.288346e-05 -8.752514e-07 2.820531e-07 4.289332e-05 1.089989e-04 -2.224668e-06 7.169077e-07 1.090240e-04 > Transition dipole moment: 2 -> 33 1.389325e-04 -2.837092e-06 9.135468e-07 1.389645e-04 3.531313e-04 -7.211171e-06 2.322005e-06 3.532125e-04 > Transition dipole moment: 2 -> 34 4.359160e-05 -8.898905e-07 2.866805e-07 4.360162e-05 1.107988e-04 -2.261877e-06 7.286692e-07 1.108243e-04 > Transition dipole moment: 2 -> 35 -1.655609e-05 3.390114e-07 -1.087140e-07 1.655992e-05 -4.208140e-05 8.616813e-07 -2.763234e-07 4.209112e-05 > Transition dipole moment: 2 -> 36 -8.163278e-10 2.399858e-10 3.087177e-11 8.514325e-10 -2.074899e-09 6.099831e-10 7.846824e-11 2.164126e-09 > Transition dipole moment: 2 -> 37 -1.447353e-05 2.947484e-07 -9.530183e-08 1.447685e-05 -3.678805e-05 7.491758e-07 -2.422331e-07 3.679648e-05 > Transition dipole moment: 2 -> 38 -1.988095e-05 4.066270e-07 -1.306220e-07 1.988554e-05 -5.053236e-05 1.033543e-06 -3.320080e-07 5.054401e-05 > Transition dipole moment: 2 -> 39 4.314142e-06 -9.002686e-08 2.805444e-08 4.315172e-06 1.096546e-05 -2.288255e-07 7.130728e-08 1.096808e-05 > Transition dipole moment: 2 -> 40 -5.695291e-06 1.166415e-07 -3.739405e-08 5.696608e-06 -1.447599e-05 2.964733e-07 -9.504622e-08 1.447934e-05 > Transition dipole moment: 2 -> 41 3.170786e-06 -6.608332e-08 2.063297e-08 3.171542e-06 8.059336e-06 -1.679671e-07 5.244378e-08 8.061257e-06 > Transition dipole moment: 2 -> 42 1.035185e-05 -2.153209e-07 6.743061e-08 1.035431e-05 2.631178e-05 -5.472913e-07 1.713916e-07 2.631803e-05 > Transition dipole moment: 2 -> 43 2.583958e-06 -5.259812e-08 1.701800e-08 2.584550e-06 6.567768e-06 -1.336911e-07 4.325546e-08 6.569271e-06 > Transition dipole moment: 2 -> 44 -2.421118e-07 4.969282e-09 -1.587910e-09 2.421680e-07 -6.153870e-07 1.263066e-08 -4.036065e-09 6.155298e-07 > Transition dipole moment: 2 -> 45 7.761024e-08 -1.613036e-09 5.057502e-10 7.762865e-08 1.972656e-07 -4.099929e-09 1.285489e-09 1.973124e-07 > Transition dipole moment: 2 -> 46 4.774694e-06 -9.927938e-08 3.110749e-08 4.775827e-06 1.213606e-05 -2.523431e-07 7.906737e-08 1.213894e-05 > Transition dipole moment: 2 -> 47 -2.943495e-06 6.076776e-08 -1.924782e-08 2.944185e-06 -7.481619e-06 1.544563e-07 -4.892308e-08 7.483373e-06 > Transition dipole moment: 2 -> 48 -1.387309e-06 2.827452e-08 -9.131176e-09 1.387627e-06 -3.526189e-06 7.186667e-08 -2.320914e-08 3.526998e-06 > Transition dipole moment: 2 -> 49 5.722773e-07 -1.181803e-08 3.741611e-09 5.724115e-07 1.454584e-06 -3.003845e-08 9.510229e-09 1.454925e-06 > Transition dipole moment: 3 -> 4 3.745545e-03 4.065940e-04 -6.667749e-05 3.768139e-03 9.520228e-03 1.033459e-03 -1.694773e-04 9.577657e-03 > Transition dipole moment: 3 -> 5 -2.030381e-02 2.633931e-04 -9.093177e-05 2.030572e-02 -5.160714e-02 6.694787e-04 -2.311255e-04 5.161200e-02 > Transition dipole moment: 3 -> 6 7.787649e-02 -9.581102e-04 3.368421e-04 7.788312e-02 1.979423e-01 -2.435274e-03 8.561673e-04 1.979592e-01 > Transition dipole moment: 3 -> 7 -4.454871e-03 2.224203e-04 -5.021343e-05 4.460702e-03 -1.132315e-02 5.653361e-04 -1.276298e-04 1.133798e-02 > Transition dipole moment: 3 -> 8 -2.712641e-03 3.695798e-05 -1.235172e-05 2.712921e-03 -6.894847e-03 9.393783e-05 -3.139494e-05 6.895558e-03 > Transition dipole moment: 3 -> 9 -1.593120e-02 2.100228e-04 -7.307667e-05 1.593275e-02 -4.049307e-02 5.338248e-04 -1.857424e-04 4.049701e-02 > Transition dipole moment: 3 -> 10 1.534313e-03 -1.964623e-05 6.780993e-06 1.534454e-03 3.899837e-03 -4.993574e-05 1.723557e-05 3.900194e-03 > Transition dipole moment: 3 -> 11 1.105715e-03 -2.555063e-05 7.007445e-06 1.106033e-03 2.810448e-03 -6.494324e-05 1.781115e-05 2.811255e-03 > Transition dipole moment: 3 -> 12 1.522199e-02 -1.906003e-04 6.704162e-05 1.522333e-02 3.869045e-02 -4.844577e-04 1.704028e-04 3.869385e-02 > Transition dipole moment: 3 -> 13 2.189040e-02 -2.860198e-04 9.845762e-05 2.189249e-02 5.563985e-02 -7.269899e-04 2.502543e-04 5.564516e-02 > Transition dipole moment: 3 -> 14 1.030879e-02 -1.265232e-04 4.492164e-05 1.030966e-02 2.620233e-02 -3.215900e-04 1.141794e-04 2.620456e-02 > Transition dipole moment: 3 -> 15 9.491179e-05 -1.257236e-06 4.255787e-07 9.492107e-05 2.412418e-04 -3.195577e-06 1.081713e-06 2.412653e-04 > Transition dipole moment: 3 -> 16 -6.479999e-05 6.831561e-07 -2.476535e-07 6.480406e-05 -1.647052e-04 1.736410e-06 -6.294725e-07 1.647155e-04 > Transition dipole moment: 3 -> 17 5.543165e-03 -7.371676e-05 2.515643e-05 5.543712e-03 1.408932e-02 -1.873694e-04 6.394129e-05 1.409071e-02 > Transition dipole moment: 3 -> 18 5.532926e-03 -7.591095e-05 2.553695e-05 5.533505e-03 1.406330e-02 -1.929464e-04 6.490848e-05 1.406477e-02 > Transition dipole moment: 3 -> 19 2.225625e-04 -4.073371e-06 1.335314e-06 2.226038e-04 5.656975e-04 -1.035348e-05 3.394029e-06 5.658024e-04 > Transition dipole moment: 3 -> 20 6.520642e-05 -1.202627e-06 3.956347e-07 6.521871e-05 1.657382e-04 -3.056774e-06 1.005603e-06 1.657695e-04 > Transition dipole moment: 3 -> 21 -3.227991e-04 3.913386e-06 -1.390102e-06 3.228258e-04 -8.204735e-04 9.946838e-06 -3.533288e-06 8.205414e-04 > Transition dipole moment: 3 -> 22 -2.453485e-04 6.666459e-06 -1.736951e-06 2.454452e-04 -6.236138e-04 1.694445e-05 -4.414890e-06 6.238596e-04 > Transition dipole moment: 3 -> 23 9.555251e-03 -1.196257e-04 4.200177e-05 9.556092e-03 2.428703e-02 -3.040583e-04 1.067579e-04 2.428917e-02 > Transition dipole moment: 3 -> 24 -7.136258e-05 2.017087e-06 -5.194346e-07 7.139297e-05 -1.813856e-04 5.126926e-06 -1.320271e-06 1.814629e-04 > Transition dipole moment: 3 -> 25 3.009075e-03 -3.767003e-05 1.322652e-05 3.009340e-03 7.648308e-03 -9.574769e-05 3.361846e-05 7.648982e-03 > Transition dipole moment: 3 -> 26 -3.514770e-05 2.223861e-07 -1.148591e-07 3.514859e-05 -8.933656e-05 5.652491e-07 -2.919427e-07 8.933883e-05 > Transition dipole moment: 3 -> 27 2.303420e-04 -3.398557e-06 1.104757e-06 2.303698e-04 5.854712e-04 -8.638271e-06 2.808013e-06 5.855416e-04 > Transition dipole moment: 3 -> 28 -2.038153e-05 4.040085e-07 -1.163991e-07 2.038587e-05 -5.180469e-05 1.026887e-06 -2.958570e-07 5.181571e-05 > Transition dipole moment: 3 -> 29 -4.622986e-06 -1.380034e-07 1.548604e-08 4.625071e-06 -1.175046e-05 -3.507697e-07 3.936160e-08 1.175576e-05 > Transition dipole moment: 3 -> 30 1.804666e-03 -2.532619e-05 8.429900e-06 1.804863e-03 4.587004e-03 -6.437277e-05 2.142667e-05 4.587506e-03 > Transition dipole moment: 3 -> 31 1.090605e-04 -9.890281e-07 3.770906e-07 1.090656e-04 2.772042e-04 -2.513859e-06 9.584688e-07 2.772172e-04 > Transition dipole moment: 3 -> 32 -1.550877e-04 2.386055e-06 -7.740081e-07 1.551079e-04 -3.941936e-04 6.064748e-06 -1.967333e-06 3.942452e-04 > Transition dipole moment: 3 -> 33 -2.632931e-04 3.629657e-06 -1.253410e-06 2.633211e-04 -6.692244e-04 9.225671e-06 -3.185850e-06 6.692956e-04 > Transition dipole moment: 3 -> 34 -1.537513e-04 2.237470e-06 -7.441269e-07 1.537694e-04 -3.907969e-04 5.687082e-06 -1.891382e-06 3.908428e-04 > Transition dipole moment: 3 -> 35 1.018461e-05 5.245904e-07 -7.067890e-08 1.019836e-05 2.588670e-05 1.333376e-06 -1.796479e-07 2.592164e-05 > Transition dipole moment: 3 -> 36 -5.503067e-05 8.558808e-07 -2.725125e-07 5.503800e-05 -1.398740e-04 2.175432e-06 -6.926579e-07 1.398927e-04 > Transition dipole moment: 3 -> 37 7.410427e-04 -9.917633e-06 3.378415e-06 7.411167e-04 1.883543e-03 -2.520811e-05 8.587077e-06 1.883731e-03 > Transition dipole moment: 3 -> 38 1.121593e-04 -9.695471e-07 4.182891e-07 1.121643e-04 2.850806e-04 -2.464343e-06 1.063185e-06 2.850932e-04 > Transition dipole moment: 3 -> 39 8.038521e-04 -1.149529e-05 3.794924e-06 8.039432e-04 2.043189e-03 -2.921811e-05 9.645736e-06 2.043420e-03 > Transition dipole moment: 3 -> 40 5.534966e-06 1.712449e-07 -1.835881e-08 5.537645e-06 1.406848e-05 4.352613e-07 -4.666346e-08 1.407529e-05 > Transition dipole moment: 3 -> 41 4.781157e-04 -6.975027e-06 2.282280e-06 4.781720e-04 1.215249e-03 -1.772875e-05 5.800979e-06 1.215392e-03 > Transition dipole moment: 3 -> 42 1.322701e-03 -1.947159e-05 6.345651e-06 1.322859e-03 3.361971e-03 -4.949187e-05 1.612904e-05 3.362374e-03 > Transition dipole moment: 3 -> 43 -6.447546e-05 9.389517e-07 -3.082267e-07 6.448303e-05 -1.638803e-04 2.386578e-06 -7.834342e-07 1.638996e-04 > Transition dipole moment: 3 -> 44 6.337622e-06 -6.107639e-08 2.456815e-08 6.337964e-06 1.610863e-05 -1.552407e-07 6.244602e-08 1.610950e-05 > Transition dipole moment: 3 -> 45 7.169722e-05 -9.184357e-07 3.189553e-07 7.170381e-05 1.822362e-04 -2.334431e-06 8.107036e-07 1.822530e-04 > Transition dipole moment: 3 -> 46 4.484681e-04 -6.931429e-06 2.211641e-06 4.485271e-04 1.139893e-03 -1.761794e-05 5.621433e-06 1.140043e-03 > Transition dipole moment: 3 -> 47 -1.418234e-04 2.261612e-06 -7.118180e-07 1.418432e-04 -3.604792e-04 5.748446e-06 -1.809261e-06 3.605296e-04 > Transition dipole moment: 3 -> 48 5.447761e-05 -7.266172e-07 2.479907e-07 5.448302e-05 1.384683e-04 -1.846877e-06 6.303297e-07 1.384820e-04 > Transition dipole moment: 3 -> 49 2.290800e-05 -3.839196e-07 1.183660e-07 2.291152e-05 5.822635e-05 -9.758266e-07 3.008564e-07 5.823530e-05 > Transition dipole moment: 4 -> 5 2.132968e-02 -4.885057e-04 1.343524e-04 2.133570e-02 5.421465e-02 -1.241658e-03 3.414898e-04 5.422994e-02 > Transition dipole moment: 4 -> 6 -1.617256e-02 3.672224e-04 -1.094116e-04 1.617710e-02 -4.110655e-02 9.333865e-04 -2.780965e-04 4.111809e-02 > Transition dipole moment: 4 -> 7 3.967575e-01 -8.938473e-03 2.471509e-03 3.968658e-01 1.008457e+00 -2.271934e-02 6.281952e-03 1.008733e+00 > Transition dipole moment: 4 -> 8 1.010163e-02 -2.270273e-04 6.328227e-05 1.010438e-02 2.567578e-02 -5.770459e-04 1.608475e-04 2.568277e-02 > Transition dipole moment: 4 -> 9 -3.588846e-03 8.070588e-05 -2.067355e-05 3.589813e-03 -9.121939e-03 2.051339e-04 -5.254693e-05 9.124396e-03 > Transition dipole moment: 4 -> 10 -2.097183e-03 4.811031e-05 -1.315406e-05 2.097776e-03 -5.330508e-03 1.222842e-04 -3.343429e-05 5.332015e-03 > Transition dipole moment: 4 -> 11 -2.796480e-02 6.302683e-04 -1.742651e-04 2.797245e-02 -7.107945e-02 1.601982e-03 -4.429378e-04 7.109888e-02 > Transition dipole moment: 4 -> 12 3.712818e-03 -7.807294e-05 2.196317e-05 3.713703e-03 9.437043e-03 -1.984417e-04 5.582481e-05 9.439294e-03 > Transition dipole moment: 4 -> 13 -2.673842e-02 6.108609e-04 -1.681639e-04 2.674593e-02 -6.796231e-02 1.552654e-03 -4.274300e-04 6.798139e-02 > Transition dipole moment: 4 -> 14 8.323947e-03 -1.836077e-04 5.106909e-05 8.326129e-03 2.115737e-02 -4.666844e-04 1.298047e-04 2.116291e-02 > Transition dipole moment: 4 -> 15 -2.694582e-04 6.103746e-06 -1.686029e-06 2.695326e-04 -6.848945e-04 1.551418e-05 -4.285460e-06 6.850836e-04 > Transition dipole moment: 4 -> 16 3.550996e-05 -7.552341e-07 2.339958e-07 3.551876e-05 9.025734e-05 -1.919614e-06 5.947582e-07 9.027971e-05 > Transition dipole moment: 4 -> 17 -1.016007e-02 2.311070e-04 -6.368618e-05 1.016290e-02 -2.582434e-02 5.874155e-04 -1.618742e-04 2.583152e-02 > Transition dipole moment: 4 -> 18 -1.572535e-02 3.564342e-04 -9.835078e-05 1.572970e-02 -3.996987e-02 9.059657e-04 -2.499828e-04 3.998092e-02 > Transition dipole moment: 4 -> 19 4.340846e-06 -4.425670e-07 -2.059633e-08 4.363397e-06 1.103333e-05 -1.124893e-06 -5.235066e-08 1.109065e-05 > Transition dipole moment: 4 -> 20 4.848258e-05 -1.202156e-06 2.873775e-07 4.849833e-05 1.232304e-04 -3.055576e-06 7.304409e-07 1.232705e-04 > Transition dipole moment: 4 -> 21 -2.025554e-04 5.109836e-06 -1.171831e-06 2.026232e-04 -5.148445e-04 1.298791e-05 -2.978498e-06 5.150169e-04 > Transition dipole moment: 4 -> 22 8.609962e-03 -1.940120e-04 5.364684e-05 8.612315e-03 2.188435e-02 -4.931295e-04 1.363567e-04 2.189033e-02 > Transition dipole moment: 4 -> 23 3.781885e-04 -4.669156e-06 1.654176e-06 3.782209e-04 9.612594e-04 -1.186781e-05 4.204497e-06 9.613419e-04 > Transition dipole moment: 4 -> 24 2.693332e-03 -6.068267e-05 1.678169e-05 2.694067e-03 6.845768e-03 -1.542400e-04 4.265481e-05 6.847638e-03 > Transition dipole moment: 4 -> 25 1.211884e-04 -1.526442e-06 5.330768e-07 1.211992e-04 3.080303e-04 -3.879830e-06 1.354946e-06 3.080577e-04 > Transition dipole moment: 4 -> 26 -5.285403e-04 1.187406e-05 -3.291063e-06 5.286839e-04 -1.343416e-03 3.018085e-05 -8.365049e-06 1.343781e-03 > Transition dipole moment: 4 -> 27 -1.277494e-03 2.887257e-05 -7.973421e-06 1.277845e-03 -3.247065e-03 7.338678e-05 -2.026642e-05 3.247958e-03 > Transition dipole moment: 4 -> 28 3.687016e-04 -8.348862e-06 2.294506e-06 3.688033e-04 9.371462e-04 -2.122070e-05 5.832053e-06 9.374046e-04 > Transition dipole moment: 4 -> 29 -4.717852e-04 1.062648e-05 -2.938001e-06 4.719140e-04 -1.199159e-03 2.700983e-05 -7.467655e-06 1.199486e-03 > Transition dipole moment: 4 -> 30 -6.570739e-03 1.488055e-04 -4.105093e-05 6.572552e-03 -1.670116e-02 3.782260e-04 -1.043411e-04 1.670576e-02 > Transition dipole moment: 4 -> 31 2.090356e-05 9.833435e-07 2.557962e-07 2.092824e-05 5.313156e-05 2.499410e-06 6.501693e-07 5.319428e-05 > Transition dipole moment: 4 -> 32 7.705855e-04 -1.695306e-05 4.855142e-06 7.707872e-04 1.958633e-03 -4.309040e-05 1.234054e-05 1.959146e-03 > Transition dipole moment: 4 -> 33 -1.007302e-04 2.303799e-06 -5.975252e-07 1.007583e-04 -2.560307e-04 5.855675e-06 -1.518758e-06 2.561021e-04 > Transition dipole moment: 4 -> 34 4.629833e-04 -1.044110e-05 2.898748e-06 4.631101e-04 1.176787e-03 -2.653864e-05 7.367885e-06 1.177109e-03 > Transition dipole moment: 4 -> 35 1.665361e-03 -3.750861e-05 1.037210e-05 1.665816e-03 4.232926e-03 -9.533739e-05 2.636325e-05 4.234082e-03 > Transition dipole moment: 4 -> 36 3.963319e-04 -8.921459e-06 2.475270e-06 3.964401e-04 1.007376e-03 -2.267609e-05 6.291510e-06 1.007650e-03 > Transition dipole moment: 4 -> 37 -1.410491e-03 3.205683e-05 -8.840422e-06 1.410883e-03 -3.585112e-03 8.148036e-05 -2.247012e-05 3.586108e-03 > Transition dipole moment: 4 -> 38 1.170720e-03 -2.634123e-05 7.282369e-06 1.171039e-03 2.975673e-03 -6.695273e-05 1.850994e-05 2.976484e-03 > Transition dipole moment: 4 -> 39 -3.420238e-03 7.735199e-05 -2.136291e-05 3.421179e-03 -8.693379e-03 1.966092e-04 -5.429912e-05 8.695772e-03 > Transition dipole moment: 4 -> 40 6.218594e-04 -1.435077e-05 3.839436e-06 6.220368e-04 1.580609e-03 -3.647602e-05 9.758874e-06 1.581060e-03 > Transition dipole moment: 4 -> 41 -2.367184e-03 5.348328e-05 -1.478183e-05 2.367834e-03 -6.016782e-03 1.359410e-04 -3.757168e-05 6.018435e-03 > Transition dipole moment: 4 -> 42 -6.979510e-03 1.577133e-04 -4.357164e-05 6.981427e-03 -1.774015e-02 4.008673e-04 -1.107481e-04 1.774502e-02 > Transition dipole moment: 4 -> 43 2.961580e-04 -6.694592e-06 1.849489e-06 2.962394e-04 7.527587e-04 -1.701596e-05 4.700934e-06 7.529657e-04 > Transition dipole moment: 4 -> 44 4.581104e-05 -1.040956e-06 2.837445e-07 4.582374e-05 1.164401e-04 -2.645846e-06 7.212066e-07 1.164724e-04 > Transition dipole moment: 4 -> 45 -4.752019e-05 1.097352e-06 -3.014252e-07 4.753382e-05 -1.207843e-04 2.789192e-06 -7.661466e-07 1.208189e-04 > Transition dipole moment: 4 -> 46 -3.162521e-03 7.140493e-05 -1.973156e-05 3.163389e-03 -8.038328e-03 1.814933e-04 -5.015264e-05 8.040533e-03 > Transition dipole moment: 4 -> 47 1.176150e-03 -2.656010e-05 7.335012e-06 1.176473e-03 2.989476e-03 -6.750906e-05 1.864375e-05 2.990296e-03 > Transition dipole moment: 4 -> 48 -9.162908e-05 1.945316e-06 -5.882829e-07 9.165161e-05 -2.328979e-04 4.944502e-06 -1.495266e-06 2.329552e-04 > Transition dipole moment: 4 -> 49 -2.350635e-04 5.304070e-06 -1.465759e-06 2.351279e-04 -5.974720e-04 1.348160e-05 -3.725587e-06 5.976357e-04 > Transition dipole moment: 5 -> 6 -2.018345e-03 3.747546e-05 -1.056324e-05 2.018721e-03 -5.130123e-03 9.525313e-05 -2.684909e-05 5.131077e-03 > Transition dipole moment: 5 -> 7 7.879402e-03 -1.794532e-04 4.941893e-05 7.881601e-03 2.002745e-02 -4.561247e-04 1.256104e-04 2.003303e-02 > Transition dipole moment: 5 -> 8 2.657803e-04 -5.866353e-06 1.601356e-06 2.658498e-04 6.755462e-04 -1.491078e-05 4.070242e-06 6.757230e-04 > Transition dipole moment: 5 -> 9 2.567999e-04 -3.424529e-05 -8.589194e-06 2.592156e-04 6.527204e-04 -8.704285e-05 -2.183156e-05 6.588604e-04 > Transition dipole moment: 5 -> 10 -6.345122e-05 -2.857238e-07 -8.218584e-07 6.345719e-05 -1.612770e-04 -7.262377e-07 -2.088956e-06 1.612921e-04 > Transition dipole moment: 5 -> 11 -5.692356e-04 1.278782e-05 -3.565774e-06 5.693904e-04 -1.446853e-03 3.250340e-05 -9.063296e-06 1.447246e-03 > Transition dipole moment: 5 -> 12 -1.745938e-04 1.380650e-06 -7.153932e-07 1.746007e-04 -4.437733e-04 3.509263e-06 -1.818349e-06 4.437909e-04 > Transition dipole moment: 5 -> 13 -8.854460e-04 1.547659e-05 -5.308682e-06 8.855971e-04 -2.250580e-03 3.933757e-05 -1.349333e-05 2.250964e-03 > Transition dipole moment: 5 -> 14 -1.856117e-06 -2.357069e-06 4.863346e-08 3.000552e-06 -4.717780e-06 -5.991073e-06 1.236140e-07 7.626643e-06 > Transition dipole moment: 5 -> 15 -7.279794e-06 1.637446e-07 -3.875224e-08 7.281739e-06 -1.850340e-05 4.161973e-07 -9.849840e-08 1.850834e-05 > Transition dipole moment: 5 -> 16 3.913678e-06 -2.557067e-07 -3.166690e-08 3.922151e-06 9.947580e-06 -6.499418e-07 -8.048926e-08 9.969115e-06 > Transition dipole moment: 5 -> 17 -2.899253e-04 5.015626e-06 -1.885075e-06 2.899748e-04 -7.369167e-04 1.274845e-05 -4.791385e-06 7.370426e-04 > Transition dipole moment: 5 -> 18 -3.993318e-04 7.465204e-06 -2.592369e-06 3.994100e-04 -1.015001e-03 1.897466e-05 -6.589146e-06 1.015199e-03 > Transition dipole moment: 5 -> 19 3.550679e-06 -4.715425e-07 -1.174492e-07 3.583778e-06 9.024927e-06 -1.198542e-06 -2.985261e-07 9.109057e-06 > Transition dipole moment: 5 -> 20 2.126885e-06 -1.681013e-07 -2.989776e-08 2.133727e-06 5.406004e-06 -4.272708e-07 -7.599255e-08 5.423395e-06 > Transition dipole moment: 5 -> 21 9.426482e-06 -9.810750e-07 -1.788507e-07 9.479085e-06 2.395973e-05 -2.493644e-06 -4.545933e-07 2.409344e-05 > Transition dipole moment: 5 -> 22 1.738196e-04 -3.945009e-06 1.083414e-06 1.738677e-04 4.418053e-04 -1.002721e-05 2.753763e-06 4.419277e-04 > Transition dipole moment: 5 -> 23 -1.515025e-04 1.870280e-06 -6.731547e-07 1.515155e-04 -3.850810e-04 4.753779e-06 -1.710989e-06 3.851141e-04 > Transition dipole moment: 5 -> 24 5.435115e-05 -1.241617e-06 3.368802e-07 5.436638e-05 1.381469e-04 -3.155875e-06 8.562643e-07 1.381856e-04 > Transition dipole moment: 5 -> 25 -4.776732e-05 5.982686e-07 -2.102519e-07 4.777152e-05 -1.214124e-04 1.520647e-06 -5.344072e-07 1.214231e-04 > Transition dipole moment: 5 -> 26 -9.939475e-06 2.255077e-07 -6.700766e-08 9.942259e-06 -2.526363e-05 5.731835e-07 -1.703165e-07 2.527071e-05 > Transition dipole moment: 5 -> 27 -2.896445e-05 5.799000e-07 -1.894148e-07 2.897087e-05 -7.362030e-05 1.473959e-06 -4.814445e-07 7.363663e-05 > Transition dipole moment: 5 -> 28 7.247271e-06 -1.243024e-07 5.529772e-08 7.248548e-06 1.842073e-05 -3.159453e-07 1.405528e-07 1.842397e-05 > Transition dipole moment: 5 -> 29 -9.089228e-06 1.723914e-07 -6.904383e-08 9.091125e-06 -2.310252e-05 4.381753e-07 -1.754920e-07 2.310734e-05 > Transition dipole moment: 5 -> 30 -1.576080e-04 2.840654e-06 -1.084933e-06 1.576373e-04 -4.005996e-04 7.220223e-06 -2.757625e-06 4.006741e-04 > Transition dipole moment: 5 -> 31 7.143676e-06 -4.042455e-07 5.928329e-08 7.155351e-06 1.815742e-05 -1.027490e-06 1.506831e-07 1.818709e-05 > Transition dipole moment: 5 -> 32 2.042710e-05 -4.639852e-07 1.442572e-07 2.043288e-05 5.192053e-05 -1.179333e-06 3.666654e-07 5.193521e-05 > Transition dipole moment: 5 -> 33 -3.400099e-06 1.407522e-06 4.014643e-07 3.701752e-06 -8.642193e-06 3.577566e-06 1.020421e-06 9.408917e-06 > Transition dipole moment: 5 -> 34 9.740910e-06 2.520736e-07 2.071023e-07 9.746371e-06 2.475893e-05 6.407074e-07 5.264017e-07 2.477281e-05 > Transition dipole moment: 5 -> 35 3.266195e-05 -6.696890e-07 2.312430e-07 3.266963e-05 8.301842e-05 -1.702180e-06 5.877612e-07 8.303794e-05 > Transition dipole moment: 5 -> 36 8.911634e-06 -1.915180e-07 5.707082e-08 8.913875e-06 2.265112e-05 -4.867903e-07 1.450596e-07 2.265681e-05 > Transition dipole moment: 5 -> 37 -3.970234e-05 7.213817e-07 -2.494264e-07 3.970967e-05 -1.009133e-04 1.833570e-06 -6.339787e-07 1.009319e-04 > Transition dipole moment: 5 -> 38 2.127304e-05 -4.547112e-07 1.523747e-07 2.127844e-05 5.407067e-05 -1.155761e-06 3.872980e-07 5.408441e-05 > Transition dipole moment: 5 -> 39 -8.019981e-05 1.496380e-06 -5.479661e-07 8.021565e-05 -2.038476e-04 3.803419e-06 -1.392791e-06 2.038879e-04 > Transition dipole moment: 5 -> 40 8.881033e-06 5.338076e-08 1.199104e-07 8.882003e-06 2.257334e-05 1.356804e-07 3.047819e-07 2.257580e-05 > Transition dipole moment: 5 -> 41 -5.445116e-05 1.050887e-06 -3.675369e-07 5.446254e-05 -1.384011e-04 2.671090e-06 -9.341858e-07 1.384300e-04 > Transition dipole moment: 5 -> 42 -1.585885e-04 3.031551e-06 -1.082616e-06 1.586211e-04 -4.030918e-04 7.705435e-06 -2.751736e-06 4.031748e-04 > Transition dipole moment: 5 -> 43 6.802266e-06 -1.242929e-07 4.775211e-08 6.803569e-06 1.728964e-05 -3.159212e-07 1.213738e-07 1.729295e-05 > Transition dipole moment: 5 -> 44 6.919557e-07 -9.650640e-09 6.218072e-09 6.920510e-07 1.758776e-06 -2.452948e-08 1.580477e-08 1.759018e-06 > Transition dipole moment: 5 -> 45 -2.139447e-06 3.564022e-08 -1.189845e-08 2.139776e-06 -5.437932e-06 9.058842e-08 -3.024284e-08 5.438770e-06 > Transition dipole moment: 5 -> 46 -6.928932e-05 1.329043e-06 -4.822073e-07 6.930374e-05 -1.761159e-04 3.378092e-06 -1.225649e-06 1.761526e-04 > Transition dipole moment: 5 -> 47 2.527822e-05 -4.898829e-07 1.752468e-07 2.528357e-05 6.425083e-05 -1.245158e-06 4.454331e-07 6.426444e-05 > Transition dipole moment: 5 -> 48 -3.997054e-06 1.690203e-07 -3.412699e-09 4.000628e-06 -1.015950e-05 4.296067e-07 -8.674217e-09 1.016858e-05 > Transition dipole moment: 5 -> 49 -4.976382e-06 9.720304e-08 -3.478596e-08 4.977453e-06 -1.264870e-05 2.470655e-07 -8.841710e-08 1.265143e-05 > Transition dipole moment: 6 -> 7 4.625819e-03 -4.103602e-04 -2.575379e-05 4.644057e-03 1.175766e-02 -1.043032e-03 -6.545962e-05 1.180402e-02 > Transition dipole moment: 6 -> 8 -1.801024e-02 9.380025e-04 -4.364233e-05 1.803470e-02 -4.577748e-02 2.384165e-03 -1.109278e-04 4.583966e-02 > Transition dipole moment: 6 -> 9 3.710749e-02 -1.181351e-02 -3.608759e-03 3.910944e-02 9.431786e-02 -3.002695e-02 -9.172551e-03 9.940630e-02 > Transition dipole moment: 6 -> 10 1.761190e-03 -4.206561e-04 -1.710113e-04 1.818787e-03 4.476498e-03 -1.069201e-03 -4.346674e-04 4.622896e-03 > Transition dipole moment: 6 -> 11 4.436798e-04 7.983252e-05 -8.324727e-07 4.508056e-04 1.127722e-03 2.029141e-04 -2.115935e-06 1.145834e-03 > Transition dipole moment: 6 -> 12 3.389552e-04 -3.085839e-04 -4.668816e-05 4.607542e-04 8.615383e-04 -7.843422e-04 -1.186695e-04 1.171121e-03 > Transition dipole moment: 6 -> 13 1.703059e-03 9.943517e-04 -1.145076e-04 1.975413e-03 4.328744e-03 2.527390e-03 -2.910495e-04 5.020999e-03 > Transition dipole moment: 6 -> 14 8.027012e-04 -7.182272e-04 -1.144269e-04 1.083177e-03 2.040263e-03 -1.825552e-03 -2.908443e-04 2.753163e-03 > Transition dipole moment: 6 -> 15 1.904003e-04 1.588639e-05 3.034533e-06 1.910860e-04 4.839493e-04 4.037918e-05 7.713015e-06 4.856922e-04 > Transition dipole moment: 6 -> 16 -9.303379e-04 -2.013553e-05 -2.479616e-05 9.308860e-04 -2.364683e-03 -5.117941e-05 -6.302557e-05 2.366077e-03 > Transition dipole moment: 6 -> 17 5.418757e-04 5.334278e-04 -6.645589e-05 7.632764e-04 1.377311e-03 1.355838e-03 -1.689141e-04 1.940055e-03 > Transition dipole moment: 6 -> 18 7.381755e-04 5.808854e-04 -7.098983e-05 9.420034e-04 1.876255e-03 1.476464e-03 -1.804382e-04 2.394334e-03 > Transition dipole moment: 6 -> 19 -1.171798e-03 -2.389749e-04 -7.657242e-05 1.198367e-03 -2.978414e-03 -6.074138e-04 -1.946277e-04 3.045945e-03 > Transition dipole moment: 6 -> 20 -3.784652e-04 -7.490711e-05 -2.382219e-05 3.865417e-04 -9.619627e-04 -1.903949e-04 -6.054998e-05 9.824911e-04 > Transition dipole moment: 6 -> 21 -4.669133e-03 2.564663e-05 -9.803553e-05 4.670232e-03 -1.186775e-02 6.518725e-05 -2.491815e-04 1.187055e-02 > Transition dipole moment: 6 -> 22 -1.581122e-04 5.889888e-06 -2.126255e-06 1.582362e-04 -4.018812e-04 1.497061e-05 -5.404403e-06 4.021963e-04 > Transition dipole moment: 6 -> 23 5.318791e-04 -1.412162e-05 -4.764567e-07 5.320668e-04 1.351902e-03 -3.589358e-05 -1.211032e-06 1.352379e-03 > Transition dipole moment: 6 -> 24 -8.530277e-05 2.011670e-06 -1.530014e-06 8.534020e-05 -2.168181e-04 5.113155e-06 -3.888908e-06 2.169132e-04 > Transition dipole moment: 6 -> 25 2.312904e-04 -2.531486e-06 8.726296e-07 2.313059e-04 5.878817e-04 -6.434397e-06 2.218004e-06 5.879211e-04 > Transition dipole moment: 6 -> 26 1.338647e-04 2.047012e-05 -2.421543e-07 1.354210e-04 3.402503e-04 5.202988e-05 -6.154949e-07 3.442059e-04 > Transition dipole moment: 6 -> 27 8.061482e-05 3.998998e-05 -3.529476e-06 9.005779e-05 2.049025e-04 1.016444e-04 -8.971035e-06 2.289041e-04 > Transition dipole moment: 6 -> 28 2.321256e-04 -2.086469e-05 3.884866e-06 2.330939e-04 5.900047e-04 -5.303278e-05 9.874346e-06 5.924656e-04 > Transition dipole moment: 6 -> 29 1.309781e-05 2.410335e-05 -3.580025e-06 2.766479e-05 3.329131e-05 6.126462e-05 -9.099517e-06 7.031690e-05 > Transition dipole moment: 6 -> 30 -8.442079e-05 3.498446e-04 -4.420060e-05 3.625904e-04 -2.145763e-04 8.892164e-04 -1.123467e-04 9.216131e-04 > Transition dipole moment: 6 -> 31 -9.741212e-03 6.377350e-04 -6.844187e-06 9.762067e-03 -2.475970e-02 1.620961e-03 -1.739619e-05 2.481270e-02 > Transition dipole moment: 6 -> 32 -3.269976e-03 1.752897e-04 2.696734e-06 3.274672e-03 -8.311452e-03 4.455421e-04 6.854416e-06 8.323388e-03 > Transition dipole moment: 6 -> 33 -1.382486e-03 6.012205e-04 1.718777e-04 1.517325e-03 -3.513929e-03 1.528150e-03 4.368696e-04 3.856656e-03 > Transition dipole moment: 6 -> 34 -5.058652e-04 1.607161e-04 5.853021e-05 5.339991e-04 -1.285781e-03 4.084997e-04 1.487690e-04 1.357291e-03 > Transition dipole moment: 6 -> 35 -1.096285e-04 -2.099432e-04 3.060973e-06 2.368627e-04 -2.786479e-04 -5.336226e-04 7.780218e-06 6.020451e-04 > Transition dipole moment: 6 -> 36 -2.102135e-04 -1.817668e-05 -1.850614e-07 2.109979e-04 -5.343094e-04 -4.620052e-05 -4.703793e-07 5.363033e-04 > Transition dipole moment: 6 -> 37 3.339954e-05 1.525320e-05 -7.736006e-06 3.752380e-05 8.489318e-05 3.876977e-05 -1.966297e-05 9.537599e-05 > Transition dipole moment: 6 -> 38 -1.062269e-04 -2.498553e-05 3.939247e-06 1.091968e-04 -2.700018e-04 -6.350689e-05 1.001257e-05 2.775506e-04 > Transition dipole moment: 6 -> 39 2.910859e-04 1.322066e-04 -1.995148e-05 3.203242e-04 7.398666e-04 3.360356e-04 -5.071161e-05 8.141832e-04 > Transition dipole moment: 6 -> 40 2.435784e-03 -1.126164e-04 2.793220e-05 2.438546e-03 6.191148e-03 -2.862423e-04 7.099658e-05 6.198168e-03 > Transition dipole moment: 6 -> 41 3.411309e-04 8.536692e-05 -1.081657e-05 3.518165e-04 8.670685e-04 2.169811e-04 -2.749298e-05 8.942284e-04 > Transition dipole moment: 6 -> 42 6.069822e-04 2.647070e-04 -3.595881e-05 6.631668e-04 1.542795e-03 6.728181e-04 -9.139819e-05 1.685602e-03 > Transition dipole moment: 6 -> 43 -4.748943e-06 -1.405321e-05 2.190400e-06 1.499477e-05 -1.207061e-05 -3.571971e-05 5.567442e-06 3.811291e-05 > Transition dipole moment: 6 -> 44 8.258504e-05 -2.380987e-06 8.013815e-07 8.262324e-05 2.099103e-04 -6.051867e-06 2.036909e-06 2.100074e-04 > Transition dipole moment: 6 -> 45 1.988784e-05 1.501777e-06 -1.034628e-07 1.994473e-05 5.054985e-05 3.817137e-06 -2.629762e-07 5.069445e-05 > Transition dipole moment: 6 -> 46 2.503569e-04 1.232602e-04 -1.749985e-05 2.796031e-04 6.363438e-04 3.132962e-04 -4.448018e-05 7.106802e-04 > Transition dipole moment: 6 -> 47 1.424139e-05 -5.006887e-05 6.070490e-06 5.240764e-05 3.619802e-05 -1.272624e-04 1.542965e-05 1.332070e-04 > Transition dipole moment: 6 -> 48 1.010348e-03 -3.141208e-05 9.696153e-06 1.010882e-03 2.568048e-03 -7.984156e-05 2.464517e-05 2.569407e-03 > Transition dipole moment: 6 -> 49 1.279477e-05 8.946768e-06 -1.218757e-06 1.566002e-05 3.252106e-05 2.274042e-05 -3.097771e-06 3.980380e-05 > Transition dipole moment: 7 -> 8 3.115386e-03 -5.506919e-05 2.225321e-05 3.115952e-03 7.918524e-03 -1.399720e-04 5.656204e-05 7.919963e-03 > Transition dipole moment: 7 -> 9 7.617004e-04 -1.904116e-04 -2.136647e-04 8.136932e-04 1.936050e-03 -4.839782e-04 -5.430817e-04 2.068202e-03 > Transition dipole moment: 7 -> 10 -2.774965e-04 -6.609102e-04 -3.079188e-05 7.174641e-04 -7.053260e-04 -1.679866e-03 -7.826516e-05 1.823612e-03 > Transition dipole moment: 7 -> 11 -9.936145e-03 -2.367393e-04 -7.479542e-05 9.939246e-03 -2.525517e-02 -6.017315e-04 -1.901110e-04 2.526305e-02 > Transition dipole moment: 7 -> 12 7.367177e-04 4.744873e-05 -2.801184e-05 7.387754e-04 1.872550e-03 1.206027e-04 -7.119900e-05 1.877780e-03 > Transition dipole moment: 7 -> 13 -5.829847e-03 -6.503071e-03 -2.362645e-04 8.736869e-03 -1.481800e-02 -1.652916e-02 -6.005247e-04 2.220691e-02 > Transition dipole moment: 7 -> 14 1.907076e-03 1.090761e-03 1.098431e-05 2.197002e-03 4.847304e-03 2.772438e-03 2.791934e-05 5.584223e-03 > Transition dipole moment: 7 -> 15 -4.696498e-05 -7.305739e-05 -2.250793e-06 8.688014e-05 -1.193731e-04 -1.856934e-04 -5.720946e-06 2.208273e-04 > Transition dipole moment: 7 -> 16 -9.581160e-06 -4.872321e-06 -1.264263e-06 1.082296e-05 -2.435288e-05 -1.238421e-05 -3.213436e-06 2.750923e-05 > Transition dipole moment: 7 -> 17 -1.559220e-03 -3.420647e-03 -1.096873e-04 3.760854e-03 -3.963142e-03 -8.694419e-03 -2.787974e-04 9.559139e-03 > Transition dipole moment: 7 -> 18 -3.380382e-03 -3.712075e-03 -1.305962e-04 5.022304e-03 -8.592076e-03 -9.435156e-03 -3.319425e-04 1.276543e-02 > Transition dipole moment: 7 -> 19 -2.521785e-05 -2.386470e-06 -3.697165e-06 2.559891e-05 -6.409739e-05 -6.065802e-06 -9.397257e-06 6.506594e-05 > Transition dipole moment: 7 -> 20 5.999457e-06 3.657892e-06 -9.278834e-07 7.087639e-06 1.524910e-05 9.297436e-06 -2.358445e-06 1.801498e-05 > Transition dipole moment: 7 -> 21 -1.919511e-04 -2.019521e-05 -6.027437e-06 1.931046e-04 -4.878910e-04 -5.133111e-05 -1.532022e-05 4.908230e-04 > Transition dipole moment: 7 -> 22 3.164907e-03 -9.852534e-05 1.890748e-05 3.166497e-03 8.044393e-03 -2.504265e-04 4.805804e-05 8.048434e-03 > Transition dipole moment: 7 -> 23 8.301219e-05 1.319429e-05 6.388204e-07 8.405665e-05 2.109960e-04 3.353654e-05 1.623720e-06 2.136507e-04 > Transition dipole moment: 7 -> 24 9.900126e-04 -3.238104e-05 5.836653e-06 9.905592e-04 2.516361e-03 -8.230442e-05 1.483530e-05 2.517751e-03 > Transition dipole moment: 7 -> 25 3.790032e-05 -1.058862e-05 -8.810462e-08 3.935176e-05 9.633303e-05 -2.691360e-05 -2.239397e-07 1.000222e-04 > Transition dipole moment: 7 -> 26 -1.019969e-04 -1.361753e-04 -4.536768e-06 1.701989e-04 -2.592503e-04 -3.461231e-04 -1.153132e-05 4.326025e-04 > Transition dipole moment: 7 -> 27 -3.117650e-04 -2.386442e-04 -9.002103e-06 3.927206e-04 -7.924277e-04 -6.065732e-04 -2.288107e-05 9.981965e-04 > Transition dipole moment: 7 -> 28 9.448449e-05 7.369234e-05 2.855837e-06 1.198584e-04 2.401557e-04 1.873073e-04 7.258815e-06 3.046497e-04 > Transition dipole moment: 7 -> 29 -6.916655e-05 -1.618311e-04 -5.176692e-06 1.760685e-04 -1.758039e-04 -4.113336e-04 -1.315784e-05 4.475215e-04 > Transition dipole moment: 7 -> 30 -1.062594e-03 -2.128468e-03 -6.894361e-05 2.379965e-03 -2.700845e-03 -5.410026e-03 -1.752372e-04 6.049269e-03 > Transition dipole moment: 7 -> 31 -3.302255e-04 3.538130e-05 5.779220e-07 3.321160e-04 -8.393497e-04 8.993031e-05 1.468932e-06 8.441550e-04 > Transition dipole moment: 7 -> 32 1.668448e-05 2.520289e-04 8.028953e-06 2.527081e-04 4.240773e-05 6.405937e-04 2.040757e-05 6.423202e-04 > Transition dipole moment: 7 -> 33 -1.288380e-04 3.592964e-05 9.949113e-06 1.341236e-04 -3.274736e-04 9.132405e-05 2.528813e-05 3.409084e-04 > Transition dipole moment: 7 -> 34 4.684811e-06 2.225317e-04 9.570039e-06 2.227867e-04 1.190761e-05 5.656193e-04 2.432462e-05 5.662674e-04 > Transition dipole moment: 7 -> 35 -4.605659e-05 1.038630e-03 2.872090e-05 1.040047e-03 -1.170642e-04 2.639935e-03 7.300127e-05 2.643537e-03 > Transition dipole moment: 7 -> 36 4.656232e-05 1.433951e-04 4.258055e-06 1.508255e-04 1.183496e-04 3.644741e-04 1.082290e-05 3.833603e-04 > Transition dipole moment: 7 -> 37 -3.921601e-04 -1.659466e-04 -6.643309e-06 4.258778e-04 -9.967717e-04 -4.217942e-04 -1.688561e-05 1.082474e-03 > Transition dipole moment: 7 -> 38 3.221339e-04 1.924894e-04 9.361236e-06 3.753798e-04 8.187828e-04 4.892593e-04 2.379389e-05 9.541206e-04 > Transition dipole moment: 7 -> 39 -6.459746e-04 -9.394368e-04 -3.174419e-05 1.140540e-03 -1.641904e-03 -2.387811e-03 -8.068569e-05 2.898965e-03 > Transition dipole moment: 7 -> 40 2.092805e-04 1.442380e-04 6.379995e-06 2.542511e-04 5.319380e-04 3.666166e-04 1.621633e-05 6.462420e-04 > Transition dipole moment: 7 -> 41 -4.582120e-04 -6.247605e-04 -2.120385e-05 7.750700e-04 -1.164659e-03 -1.587983e-03 -5.389482e-05 1.970032e-03 > Transition dipole moment: 7 -> 42 -1.367228e-03 -1.835450e-03 -6.260050e-05 2.289565e-03 -3.475148e-03 -4.665251e-03 -1.591146e-04 5.819496e-03 > Transition dipole moment: 7 -> 43 4.710855e-05 9.656662e-05 3.130058e-06 1.074901e-04 1.197380e-04 2.454479e-04 7.955816e-06 2.732127e-04 > Transition dipole moment: 7 -> 44 2.156589e-05 -4.110154e-06 5.718187e-08 2.195414e-05 5.481503e-05 -1.044697e-05 1.453418e-07 5.580186e-05 > Transition dipole moment: 7 -> 45 -8.779034e-06 -1.323541e-05 -4.403391e-07 1.588840e-05 -2.231408e-05 -3.364105e-05 -1.119231e-06 4.038430e-05 > Transition dipole moment: 7 -> 46 -6.028545e-04 -8.579036e-04 -2.903580e-05 1.048940e-03 -1.532304e-03 -2.180574e-03 -7.380165e-05 2.666140e-03 > Transition dipole moment: 7 -> 47 2.399444e-04 2.990339e-04 1.029798e-05 3.835370e-04 6.098780e-04 7.600686e-04 2.617487e-05 9.748541e-04 > Transition dipole moment: 7 -> 48 1.819840e-05 -3.328241e-05 -5.193800e-07 3.793640e-05 4.625572e-05 -8.459547e-05 -1.320133e-06 9.642473e-05 > Transition dipole moment: 7 -> 49 -4.750940e-05 -5.987129e-05 -2.072885e-06 7.645922e-05 -1.207569e-04 -1.521777e-04 -5.268750e-06 1.943400e-04 > Transition dipole moment: 8 -> 9 -3.120958e-04 6.067060e-04 1.959130e-04 7.098435e-04 -7.932685e-04 1.542093e-03 4.979613e-04 1.804243e-03 > Transition dipole moment: 8 -> 10 -3.323177e-02 3.862117e-04 -4.031245e-05 3.323404e-02 -8.446676e-02 9.816524e-04 -1.024641e-04 8.447253e-02 > Transition dipole moment: 8 -> 11 -4.553908e-04 -9.880701e-07 -1.976833e-06 4.553962e-04 -1.157488e-03 -2.511424e-06 -5.024610e-06 1.157502e-03 > Transition dipole moment: 8 -> 12 9.399276e-04 3.336280e-04 4.359984e-05 9.983349e-04 2.389058e-03 8.479979e-04 1.108198e-04 2.537515e-03 > Transition dipole moment: 8 -> 13 3.089000e-03 -3.962097e-05 1.902270e-05 3.089312e-03 7.851456e-03 -1.007065e-04 4.835088e-05 7.852250e-03 > Transition dipole moment: 8 -> 14 -1.228194e-03 3.239137e-04 3.704064e-05 1.270729e-03 -3.121757e-03 8.233068e-04 9.414793e-05 3.229871e-03 > Transition dipole moment: 8 -> 15 4.209658e-04 -5.971140e-06 4.659886e-07 4.210084e-04 1.069989e-03 -1.517713e-05 1.184425e-06 1.070097e-03 > Transition dipole moment: 8 -> 16 1.506276e-04 -5.514871e-07 1.422717e-06 1.506353e-04 3.828571e-04 -1.401741e-06 3.616186e-06 3.828768e-04 > Transition dipole moment: 8 -> 17 -1.872035e-04 -4.744029e-05 2.206511e-06 1.931336e-04 -4.758239e-04 -1.205812e-04 5.608393e-06 4.908968e-04 > Transition dipole moment: 8 -> 18 -1.450077e-04 -5.191703e-05 2.256010e-06 1.540380e-04 -3.685729e-04 -1.319600e-04 5.734206e-06 3.915256e-04 > Transition dipole moment: 8 -> 19 1.306120e-03 -1.774235e-06 5.781500e-06 1.306134e-03 3.319828e-03 -4.509655e-06 1.469511e-05 3.319863e-03 > Transition dipole moment: 8 -> 20 -3.634502e-03 4.389565e-05 -4.265517e-06 3.634769e-03 -9.237983e-03 1.115716e-04 -1.084186e-05 9.238663e-03 > Transition dipole moment: 8 -> 21 2.467821e-04 -3.414456e-06 5.056605e-06 2.468575e-04 6.272576e-04 -8.678682e-06 1.285261e-05 6.274492e-04 > Transition dipole moment: 8 -> 22 8.352679e-05 -2.187535e-06 5.608070e-07 8.355731e-05 2.123040e-04 -5.560161e-06 1.425429e-06 2.123816e-04 > Transition dipole moment: 8 -> 23 -9.895769e-06 -7.670844e-09 2.356512e-08 9.895800e-06 -2.515254e-05 -1.949735e-08 5.989657e-08 2.515262e-05 > Transition dipole moment: 8 -> 24 1.643822e-05 -6.290647e-07 1.980017e-07 1.645145e-05 4.178180e-05 -1.598923e-06 5.032702e-07 4.181541e-05 > Transition dipole moment: 8 -> 25 -3.306025e-05 1.161930e-07 -8.844027e-08 3.306057e-05 -8.403079e-05 2.953333e-07 -2.247928e-07 8.403161e-05 > Transition dipole moment: 8 -> 26 -1.720613e-04 -1.225558e-08 -2.758427e-07 1.720615e-04 -4.373362e-04 -3.115059e-08 -7.011222e-07 4.373367e-04 > Transition dipole moment: 8 -> 27 5.160496e-05 -4.122735e-06 1.773953e-07 5.176968e-05 1.311667e-04 -1.047895e-05 4.508940e-07 1.315854e-04 > Transition dipole moment: 8 -> 28 -1.927551e-05 1.667764e-06 -1.865112e-07 1.934843e-05 -4.899347e-05 4.239034e-06 -4.740642e-07 4.917880e-05 > Transition dipole moment: 8 -> 29 1.804672e-05 -2.439750e-06 1.707421e-07 1.821169e-05 4.587020e-05 -6.201228e-06 4.339833e-07 4.628951e-05 > Transition dipole moment: 8 -> 30 2.107063e-04 -3.357748e-05 2.002821e-06 2.133743e-04 5.355620e-04 -8.534546e-05 5.090664e-06 5.423434e-04 > Transition dipole moment: 8 -> 31 1.738102e-04 -3.072191e-05 -8.700581e-08 1.765045e-04 4.417816e-04 -7.808732e-05 -2.211468e-07 4.486298e-04 > Transition dipole moment: 8 -> 32 1.166536e-03 -1.900476e-05 1.442165e-06 1.166691e-03 2.965038e-03 -4.830530e-05 3.665619e-06 2.965434e-03 > Transition dipole moment: 8 -> 33 -2.966423e-04 -2.823934e-05 -9.784771e-06 2.981441e-04 -7.539898e-04 -7.177726e-05 -2.487041e-05 7.578068e-04 > Transition dipole moment: 8 -> 34 1.050435e-03 -1.854735e-05 -1.534340e-06 1.050600e-03 2.669940e-03 -4.714267e-05 -3.899905e-06 2.670359e-03 > Transition dipole moment: 8 -> 35 -2.324190e-04 2.047466e-05 -2.022504e-07 2.333192e-04 -5.907503e-04 5.204141e-05 -5.140693e-07 5.930384e-04 > Transition dipole moment: 8 -> 36 -1.003742e-04 3.945052e-06 -2.706101e-09 1.004517e-04 -2.551259e-04 1.002732e-05 -6.878225e-09 2.553229e-04 > Transition dipole moment: 8 -> 37 1.567418e-04 -1.482179e-05 -8.062309e-07 1.574431e-04 3.983981e-04 -3.767325e-05 -2.049235e-06 4.001806e-04 > Transition dipole moment: 8 -> 38 -1.254673e-04 -1.195091e-05 -2.237357e-06 1.260550e-04 -3.189061e-04 -3.037619e-05 -5.686795e-06 3.204000e-04 > Transition dipole moment: 8 -> 39 3.991696e-05 -1.321411e-05 8.290564e-07 4.205548e-05 1.014588e-04 -3.358691e-05 2.107252e-06 1.068944e-04 > Transition dipole moment: 8 -> 40 -1.446645e-04 7.560855e-06 -1.430963e-06 1.448690e-04 -3.677005e-04 1.921778e-05 -3.637145e-06 3.682203e-04 > Transition dipole moment: 8 -> 41 5.506379e-05 -9.053605e-06 4.678971e-07 5.580509e-05 1.399582e-04 -2.301197e-05 1.189276e-06 1.418424e-04 > Transition dipole moment: 8 -> 42 7.050435e-05 -2.586726e-05 1.462551e-06 7.511403e-05 1.792042e-04 -6.574802e-05 3.717434e-06 1.909209e-04 > Transition dipole moment: 8 -> 43 4.106997e-05 8.662850e-07 -2.577313e-08 4.107912e-05 1.043895e-04 2.201877e-06 -6.550878e-08 1.044127e-04 > Transition dipole moment: 8 -> 44 -4.013377e-06 1.145472e-07 -4.000596e-08 4.015210e-06 -1.020099e-05 2.911501e-07 -1.016850e-07 1.020565e-05 > Transition dipole moment: 8 -> 45 -1.717388e-06 -1.494246e-07 2.602069e-10 1.723876e-06 -4.365166e-06 -3.797995e-07 6.613801e-10 4.381657e-06 > Transition dipole moment: 8 -> 46 4.488277e-05 -1.221080e-05 7.364325e-07 4.651998e-05 1.140806e-04 -3.103676e-05 1.871825e-06 1.182420e-04 > Transition dipole moment: 8 -> 47 -4.236866e-05 4.893139e-06 -2.821574e-07 4.265121e-05 -1.076904e-04 1.243712e-05 -7.171728e-07 1.084086e-04 > Transition dipole moment: 8 -> 48 -5.148970e-05 1.674391e-06 -5.118918e-07 5.151946e-05 -1.308738e-04 4.255878e-06 -1.301099e-06 1.309494e-04 > Transition dipole moment: 8 -> 49 -4.987002e-06 -6.706686e-07 5.113140e-08 5.032157e-06 -1.267570e-05 -1.704670e-06 1.299631e-07 1.279047e-05 > Transition dipole moment: 9 -> 10 1.588192e-02 -4.259804e-03 -1.548552e-03 1.651603e-02 4.036782e-02 -1.082734e-02 -3.936027e-03 4.197957e-02 > Transition dipole moment: 9 -> 11 8.455837e-05 8.169578e-04 -2.812792e-05 8.218037e-04 2.149260e-04 2.076500e-03 -7.149406e-05 2.088817e-03 > Transition dipole moment: 9 -> 12 -4.422017e-03 -8.928896e-03 -1.188007e-03 1.003448e-02 -1.123965e-02 -2.269499e-02 -3.019612e-03 2.550511e-02 > Transition dipole moment: 9 -> 13 3.546684e-03 7.347666e-03 -1.245417e-03 8.253376e-03 9.014772e-03 1.867591e-02 -3.165535e-03 2.097799e-02 > Transition dipole moment: 9 -> 14 4.992129e-03 -1.182115e-02 -1.649762e-03 1.293764e-02 1.268873e-02 -3.004636e-02 -4.193279e-03 3.288421e-02 > Transition dipole moment: 9 -> 15 -1.732633e-04 2.021879e-04 1.700257e-05 2.668131e-04 -4.403916e-04 5.139105e-04 4.321624e-05 6.781714e-04 > Transition dipole moment: 9 -> 16 1.760985e-03 -5.973163e-04 -1.742163e-04 1.867674e-03 4.475978e-03 -1.518227e-03 -4.428139e-04 4.747155e-03 > Transition dipole moment: 9 -> 17 3.710615e-03 4.671856e-03 -5.887322e-04 5.995123e-03 9.431444e-03 1.187467e-02 -1.496408e-03 1.523809e-02 > Transition dipole moment: 9 -> 18 3.964103e-03 5.153848e-03 -6.354386e-04 6.532996e-03 1.007575e-02 1.309978e-02 -1.615124e-03 1.660522e-02 > Transition dipole moment: 9 -> 19 3.367612e-03 -1.709585e-03 -5.144278e-04 3.811578e-03 8.559618e-03 -4.345332e-03 -1.307545e-03 9.688068e-03 > Transition dipole moment: 9 -> 20 9.414777e-04 -5.368161e-04 -1.593550e-04 1.095420e-03 2.392998e-03 -1.364451e-03 -4.050401e-04 2.784281e-03 > Transition dipole moment: 9 -> 21 8.256222e-03 -2.467155e-03 -7.062988e-04 8.645862e-03 2.098523e-02 -6.270884e-03 -1.795233e-03 2.197559e-02 > Transition dipole moment: 9 -> 22 4.129502e-05 2.244167e-05 -9.265046e-06 4.790353e-05 1.049615e-04 5.704104e-05 -2.354940e-05 1.217587e-04 > Transition dipole moment: 9 -> 23 1.764925e-04 -9.914556e-05 -2.347722e-05 2.037907e-04 4.485993e-04 -2.520029e-04 -5.967315e-05 5.179843e-04 > Transition dipole moment: 9 -> 24 9.411164e-05 -1.168104e-05 -9.141224e-06 9.527334e-05 2.392080e-04 -2.969025e-05 -2.323468e-05 2.421607e-04 > Transition dipole moment: 9 -> 25 -3.955333e-05 2.201855e-05 -4.285070e-07 4.527102e-05 -1.005345e-04 5.596558e-05 -1.089156e-06 1.150675e-04 > Transition dipole moment: 9 -> 26 -5.829579e-05 2.489220e-04 -6.080993e-06 2.557295e-04 -1.481731e-04 6.326968e-04 -1.545634e-05 6.499996e-04 > Transition dipole moment: 9 -> 27 2.250316e-04 3.550599e-04 -3.474862e-05 4.217988e-04 5.719733e-04 9.024725e-04 -8.832221e-05 1.072106e-03 > Transition dipole moment: 9 -> 28 -2.882321e-04 -4.800789e-05 2.770540e-05 2.935134e-04 -7.326132e-04 -1.220239e-04 7.042011e-05 7.460368e-04 > Transition dipole moment: 9 -> 29 2.136466e-04 2.085560e-04 -3.113393e-05 3.001829e-04 5.430357e-04 5.300965e-04 -7.913458e-05 7.629891e-04 > Transition dipole moment: 9 -> 30 2.599035e-03 2.845971e-03 -3.819063e-04 3.873033e-03 6.606091e-03 7.233737e-03 -9.707093e-04 9.844270e-03 > Transition dipole moment: 9 -> 31 4.093956e-04 4.033642e-04 1.582780e-04 5.961202e-04 1.040580e-03 1.025250e-03 4.023025e-04 1.515187e-03 > Transition dipole moment: 9 -> 32 -1.298495e-04 -1.852132e-04 9.654643e-05 2.459391e-04 -3.300446e-04 -4.707650e-04 2.453966e-04 6.251149e-04 > Transition dipole moment: 9 -> 33 -1.487813e-02 5.104369e-03 1.466261e-03 1.579757e-02 -3.781644e-02 1.297402e-02 3.726864e-03 4.015343e-02 > Transition dipole moment: 9 -> 34 -4.917943e-03 1.330306e-03 5.011184e-04 5.119277e-03 -1.250017e-02 3.381302e-03 1.273716e-03 1.301191e-02 > Transition dipole moment: 9 -> 35 3.462294e-04 -1.916805e-03 3.219662e-05 1.948089e-03 8.800275e-04 -4.872033e-03 8.183565e-05 4.951550e-03 > Transition dipole moment: 9 -> 36 7.877722e-05 -2.914926e-04 1.525554e-06 3.019538e-04 2.002318e-04 -7.409004e-04 3.877571e-06 7.674902e-04 > Transition dipole moment: 9 -> 37 6.760266e-04 3.856287e-04 -3.429652e-05 7.790364e-04 1.718289e-03 9.801705e-04 -8.717307e-05 1.980113e-03 > Transition dipole moment: 9 -> 38 -1.300686e-04 1.372052e-04 8.348163e-05 2.066695e-04 -3.306015e-04 3.487408e-04 2.121892e-04 5.253016e-04 > Transition dipole moment: 9 -> 39 1.210059e-03 1.225875e-03 -1.801919e-04 1.731901e-03 3.075663e-03 3.115863e-03 -4.580021e-04 4.402053e-03 > Transition dipole moment: 9 -> 40 -2.198844e-03 3.504048e-04 1.765682e-04 2.233579e-03 -5.588906e-03 8.906402e-04 4.487918e-04 5.677194e-03 > Transition dipole moment: 9 -> 41 6.016490e-04 8.785344e-04 -1.027234e-04 1.069746e-03 1.529239e-03 2.233012e-03 -2.610969e-04 2.719023e-03 > Transition dipole moment: 9 -> 42 2.102050e-03 2.480944e-03 -3.282487e-04 3.268248e-03 5.342881e-03 6.305931e-03 -8.343251e-04 8.307060e-03 > Transition dipole moment: 9 -> 43 -1.101936e-04 -1.259637e-04 1.840333e-05 1.683692e-04 -2.800844e-04 -3.201679e-04 4.677662e-05 4.279518e-04 > Transition dipole moment: 9 -> 44 -6.825984e-05 2.449499e-05 4.761265e-06 7.267792e-05 -1.734993e-04 6.226006e-05 1.210193e-05 1.847289e-04 > Transition dipole moment: 9 -> 45 3.202925e-06 2.110344e-05 -1.485054e-06 2.139671e-05 8.141025e-06 5.363961e-05 -3.774633e-06 5.438503e-05 > Transition dipole moment: 9 -> 46 1.040518e-03 1.141268e-03 -1.581912e-04 1.552480e-03 2.644734e-03 2.900815e-03 -4.020819e-04 3.946012e-03 > Transition dipole moment: 9 -> 47 -3.577659e-04 -4.074113e-04 5.257793e-05 5.447429e-04 -9.093505e-04 -1.035536e-03 1.336398e-04 1.384599e-03 > Transition dipole moment: 9 -> 48 -7.997672e-04 2.715725e-04 5.675101e-05 8.465223e-04 -2.032806e-03 6.902686e-04 1.442467e-04 2.151645e-03 > Transition dipole moment: 9 -> 49 7.166285e-05 7.753649e-05 -1.124111e-05 1.061783e-04 1.821488e-04 1.970781e-04 -2.857206e-05 2.698784e-04 > Transition dipole moment: 10 -> 11 5.589741e-04 -1.253893e-03 -3.160539e-05 1.373208e-03 1.420771e-03 -3.187080e-03 -8.033291e-05 3.490347e-03 > Transition dipole moment: 10 -> 12 4.594734e-04 3.059517e-03 2.538561e-04 3.104223e-03 1.167865e-03 7.776518e-03 6.452379e-04 7.890150e-03 > Transition dipole moment: 10 -> 13 1.001665e-02 -1.713656e-02 -4.112976e-04 1.985357e-02 2.545979e-02 -4.355680e-02 -1.045415e-03 5.046274e-02 > Transition dipole moment: 10 -> 14 9.834391e-05 5.302577e-03 2.452083e-04 5.309155e-03 2.499653e-04 1.347781e-02 6.232574e-04 1.349453e-02 > Transition dipole moment: 10 -> 15 -9.436989e-05 -1.943042e-04 -4.276523e-06 2.160512e-04 -2.398644e-04 -4.938722e-04 -1.086984e-05 5.491474e-04 > Transition dipole moment: 10 -> 16 4.089311e-05 -3.873949e-05 -9.049228e-06 5.705158e-05 1.039399e-04 -9.846597e-05 -2.300085e-05 1.450107e-04 > Transition dipole moment: 10 -> 17 6.090816e-03 -9.348285e-03 -2.528219e-04 1.116030e-02 1.548131e-02 -2.376098e-02 -6.426093e-04 2.836667e-02 > Transition dipole moment: 10 -> 18 6.537645e-03 -1.024388e-02 -2.764055e-04 1.215542e-02 1.661704e-02 -2.603735e-02 -7.025527e-04 3.089600e-02 > Transition dipole moment: 10 -> 19 -4.355553e-04 -5.851115e-05 -2.605336e-05 4.402394e-04 -1.107071e-03 -1.487205e-04 -6.622106e-05 1.118977e-03 > Transition dipole moment: 10 -> 20 1.757421e-03 -2.627475e-05 -4.906463e-06 1.757624e-03 4.466919e-03 -6.678376e-05 -1.247099e-05 4.467436e-03 > Transition dipole moment: 10 -> 21 4.169908e-04 -1.775186e-04 -3.666167e-05 4.546848e-04 1.059885e-03 -4.512075e-04 -9.318470e-05 1.155694e-03 > Transition dipole moment: 10 -> 22 1.926817e-05 -7.383403e-05 -2.349206e-06 7.634295e-05 4.897482e-05 -1.876674e-04 -5.971087e-06 1.940445e-04 > Transition dipole moment: 10 -> 23 -4.653693e-05 2.921430e-05 -6.355135e-07 5.495057e-05 -1.182851e-04 7.425536e-05 -1.615315e-06 1.396704e-04 > Transition dipole moment: 10 -> 24 5.753745e-05 -2.911078e-05 -1.157840e-06 6.449291e-05 1.462456e-04 -7.399224e-05 -2.942936e-06 1.639247e-04 > Transition dipole moment: 10 -> 25 1.567315e-04 -2.887853e-05 -9.754426e-07 1.593728e-04 3.983718e-04 -7.340192e-05 -2.479328e-06 4.050853e-04 > Transition dipole moment: 10 -> 26 2.915679e-04 -3.721433e-04 -9.089335e-06 4.728478e-04 7.410918e-04 -9.458941e-04 -2.310279e-05 1.201860e-03 > Transition dipole moment: 10 -> 27 3.829484e-04 -6.630243e-04 -1.762171e-05 7.658729e-04 9.733581e-04 -1.685240e-03 -4.478992e-05 1.946655e-03 > Transition dipole moment: 10 -> 28 -1.342104e-04 2.077973e-04 6.281773e-06 2.474502e-04 -3.411289e-04 5.281682e-04 1.596668e-05 6.289558e-04 > Transition dipole moment: 10 -> 29 2.690491e-04 -4.418329e-04 -1.208630e-05 5.174454e-04 6.838547e-04 -1.123027e-03 -3.072030e-05 1.315215e-03 > Transition dipole moment: 10 -> 30 3.578541e-03 -5.821158e-03 -1.580701e-04 6.834971e-03 9.095747e-03 -1.479591e-02 -4.017742e-04 1.737277e-02 > Transition dipole moment: 10 -> 31 1.603738e-04 5.403207e-05 8.876647e-06 1.694639e-04 4.076297e-04 1.373359e-04 2.256219e-05 4.307344e-04 > Transition dipole moment: 10 -> 32 -8.787929e-04 6.810784e-04 2.002141e-05 1.112001e-03 -2.233669e-03 1.731129e-03 5.088935e-05 2.826424e-03 > Transition dipole moment: 10 -> 33 -5.442064e-04 2.439731e-04 7.101797e-05 6.006055e-04 -1.383235e-03 6.201178e-04 1.805097e-04 1.526587e-03 > Transition dipole moment: 10 -> 34 -1.072151e-03 6.574177e-04 3.728840e-05 1.258211e-03 -2.725136e-03 1.670989e-03 9.477768e-05 3.198055e-03 > Transition dipole moment: 10 -> 35 -1.588431e-03 2.791059e-03 6.954487e-05 3.212159e-03 -4.037390e-03 7.094167e-03 1.767655e-04 8.164494e-03 > Transition dipole moment: 10 -> 36 -1.732421e-04 3.949629e-04 1.036500e-05 4.314115e-04 -4.403376e-04 1.003896e-03 2.634522e-05 1.096539e-03 > Transition dipole moment: 10 -> 37 1.857451e-04 -5.762208e-04 -2.363826e-05 6.058799e-04 4.721170e-04 -1.464608e-03 -6.008248e-05 1.539993e-03 > Transition dipole moment: 10 -> 38 -3.233245e-04 3.995549e-04 2.202624e-06 5.139919e-04 -8.218089e-04 1.015568e-03 5.598512e-06 1.306437e-03 > Transition dipole moment: 10 -> 39 1.592692e-03 -2.580458e-03 -7.052579e-05 3.033217e-03 4.048220e-03 -6.558870e-03 -1.792587e-04 7.709669e-03 > Transition dipole moment: 10 -> 40 -3.391783e-04 4.319718e-04 1.850214e-05 5.495306e-04 -8.621055e-04 1.097963e-03 4.702777e-05 1.396768e-03 > Transition dipole moment: 10 -> 41 1.028136e-03 -1.715297e-03 -4.616385e-05 2.000360e-03 2.613262e-03 -4.359852e-03 -1.173368e-04 5.084409e-03 > Transition dipole moment: 10 -> 42 3.094711e-03 -5.043098e-03 -1.366010e-04 5.918507e-03 7.865972e-03 -1.281828e-02 -3.472053e-04 1.504335e-02 > Transition dipole moment: 10 -> 43 -1.845666e-04 2.642068e-04 7.175106e-06 3.223686e-04 -4.691216e-04 6.715468e-04 1.823730e-05 8.193795e-04 > Transition dipole moment: 10 -> 44 3.169168e-06 -8.770092e-06 5.655420e-09 9.325136e-06 8.055223e-06 -2.229135e-05 1.437465e-08 2.370214e-05 > Transition dipole moment: 10 -> 45 2.413841e-05 -3.619320e-05 -9.429940e-07 4.351436e-05 6.135374e-05 -9.199395e-05 -2.396852e-06 1.106025e-04 > Transition dipole moment: 10 -> 46 1.437448e-03 -2.355754e-03 -6.404736e-05 2.760423e-03 3.653630e-03 -5.987731e-03 -1.627922e-04 7.016297e-03 > Transition dipole moment: 10 -> 47 -4.903400e-04 8.230901e-04 2.228543e-05 9.583357e-04 -1.246320e-03 2.092087e-03 5.664392e-05 2.435847e-03 > Transition dipole moment: 10 -> 48 1.468737e-05 -7.678672e-05 7.395032e-07 7.818226e-05 3.733158e-05 -1.951724e-04 1.879630e-06 1.987195e-04 > Transition dipole moment: 10 -> 49 1.049692e-04 -1.638285e-04 -4.381192e-06 1.946214e-04 2.668051e-04 -4.164105e-04 -1.113588e-05 4.946784e-04 > Transition dipole moment: 11 -> 12 -1.069328e-03 -1.807698e-04 -1.081147e-04 1.089876e-03 -2.717962e-03 -4.594710e-04 -2.748001e-04 2.770189e-03 > Transition dipole moment: 11 -> 13 8.641704e-03 -1.302406e-02 -3.271193e-04 1.563369e-02 2.196503e-02 -3.310387e-02 -8.314545e-04 3.973688e-02 > Transition dipole moment: 11 -> 14 -3.023300e-03 1.993113e-03 -3.901254e-05 3.621376e-03 -7.684464e-03 5.065990e-03 -9.916000e-05 9.204623e-03 > Transition dipole moment: 11 -> 15 1.083141e-04 -1.454674e-04 -3.347570e-06 1.813943e-04 2.753070e-04 -3.697413e-04 -8.508675e-06 4.610585e-04 > Transition dipole moment: 11 -> 16 8.230400e-06 -4.415108e-06 -2.332621e-07 9.342755e-06 2.091959e-05 -1.122209e-05 -5.928933e-07 2.374692e-05 > Transition dipole moment: 11 -> 17 4.399254e-03 -6.734710e-03 -1.555767e-04 8.045741e-03 1.118179e-02 -1.711793e-02 -3.954366e-04 2.045024e-02 > Transition dipole moment: 11 -> 18 5.092995e-03 -7.385697e-03 -1.700625e-04 8.973073e-03 1.294511e-02 -1.877257e-02 -4.322559e-04 2.280728e-02 > Transition dipole moment: 11 -> 19 -2.046966e-06 1.969392e-05 6.815282e-08 1.980013e-05 -5.202870e-06 5.005697e-05 1.732272e-07 5.032693e-05 > Transition dipole moment: 11 -> 20 2.303752e-06 1.520858e-05 2.227523e-07 1.538369e-05 5.855556e-06 3.865636e-05 5.661801e-07 3.910144e-05 > Transition dipole moment: 11 -> 21 4.189605e-05 -3.173328e-05 -1.272674e-06 5.257280e-05 1.064891e-04 -8.065797e-05 -3.234814e-06 1.336268e-04 > Transition dipole moment: 11 -> 22 -1.870828e-04 -4.775551e-05 -2.609171e-06 1.930994e-04 -4.755172e-04 -1.213824e-04 -6.631852e-06 4.908098e-04 > Transition dipole moment: 11 -> 23 5.849561e-05 2.872537e-05 7.213152e-07 6.517211e-05 1.486810e-04 7.301261e-05 1.833401e-06 1.656510e-04 > Transition dipole moment: 11 -> 24 -6.786148e-05 -1.768753e-05 -8.752153e-07 7.013413e-05 -1.724867e-04 -4.495722e-05 -2.224576e-06 1.782632e-04 > Transition dipole moment: 11 -> 25 -2.001921e-04 -1.895253e-05 -8.754989e-08 2.010872e-04 -5.088376e-04 -4.817254e-05 -2.225297e-07 5.111129e-04 > Transition dipole moment: 11 -> 26 2.048970e-04 -2.703306e-04 -6.200192e-06 3.392637e-04 5.207962e-04 -6.871121e-04 -1.575932e-05 8.623225e-04 > Transition dipole moment: 11 -> 27 3.521658e-04 -4.794389e-04 -1.101984e-05 5.949822e-04 8.951163e-04 -1.218612e-03 -2.800965e-05 1.512294e-03 > Transition dipole moment: 11 -> 28 -1.061852e-04 1.478813e-04 3.414952e-06 1.820874e-04 -2.698959e-04 3.758768e-04 8.679945e-06 4.628202e-04 > Transition dipole moment: 11 -> 29 2.203365e-04 -3.182847e-04 -7.385577e-06 3.871794e-04 5.600396e-04 -8.089993e-04 -1.877227e-05 9.841121e-04 > Transition dipole moment: 11 -> 30 2.880313e-03 -4.195376e-03 -9.716915e-05 5.089875e-03 7.321026e-03 -1.066358e-02 -2.469794e-04 1.293717e-02 > Transition dipole moment: 11 -> 31 -1.410391e-05 2.378937e-05 6.592915e-07 2.766386e-05 -3.584857e-05 6.046656e-05 1.675752e-06 7.031453e-05 > Transition dipole moment: 11 -> 32 -3.445890e-04 4.817524e-04 1.133260e-05 5.924149e-04 -8.758581e-04 1.224493e-03 2.880460e-05 1.505769e-03 > Transition dipole moment: 11 -> 33 -2.461442e-05 7.483066e-06 2.444579e-06 2.584264e-05 -6.256363e-05 1.902006e-05 6.213501e-06 6.568545e-05 > Transition dipole moment: 11 -> 34 -2.873689e-04 4.155750e-04 1.034279e-05 5.053616e-04 -7.304189e-04 1.056286e-03 2.628876e-05 1.284501e-03 > Transition dipole moment: 11 -> 35 -1.347360e-03 2.025872e-03 4.683366e-05 2.433460e-03 -3.424647e-03 5.149253e-03 1.190393e-04 6.185239e-03 > Transition dipole moment: 11 -> 36 -2.094279e-04 2.808447e-04 6.216543e-06 3.503889e-04 -5.323127e-04 7.138361e-04 1.580088e-05 8.906000e-04 > Transition dipole moment: 11 -> 37 3.231888e-04 -3.287098e-04 -3.992240e-06 4.609957e-04 8.214641e-04 -8.354971e-04 -1.014726e-05 1.171734e-03 > Transition dipole moment: 11 -> 38 -2.385174e-04 4.051334e-04 1.428496e-05 4.703485e-04 -6.062509e-04 1.029747e-03 3.630875e-05 1.195507e-03 > Transition dipole moment: 11 -> 39 1.308218e-03 -1.858604e-03 -4.300156e-05 2.273256e-03 3.325160e-03 -4.724102e-03 -1.092991e-04 5.778043e-03 > Transition dipole moment: 11 -> 40 -2.124831e-04 2.904487e-04 6.829235e-06 3.599391e-04 -5.400782e-04 7.382472e-04 1.735819e-05 9.148741e-04 > Transition dipole moment: 11 -> 41 8.801723e-04 -1.237586e-03 -2.856747e-05 1.518927e-03 2.237175e-03 -3.145630e-03 -7.261127e-05 3.860727e-03 > Transition dipole moment: 11 -> 42 2.584723e-03 -3.637066e-03 -8.416200e-05 4.462748e-03 6.569712e-03 -9.244501e-03 -2.139185e-04 1.134318e-02 > Transition dipole moment: 11 -> 43 -1.323113e-04 1.901762e-04 4.411202e-06 2.317169e-04 -3.363020e-04 4.833797e-04 1.121216e-05 5.889658e-04 > Transition dipole moment: 11 -> 44 3.134627e-06 -7.036352e-06 -1.684540e-07 7.704837e-06 7.967430e-06 -1.788463e-05 -4.281676e-07 1.958375e-05 > Transition dipole moment: 11 -> 45 1.589399e-05 -2.619089e-05 -6.017191e-07 3.064219e-05 4.039850e-05 -6.657062e-05 -1.529418e-06 7.788469e-05 > Transition dipole moment: 11 -> 46 1.213110e-03 -1.698168e-03 -3.932210e-05 2.087333e-03 3.083419e-03 -4.316314e-03 -9.994683e-05 5.305471e-03 > Transition dipole moment: 11 -> 47 -4.282531e-04 5.936026e-04 1.372435e-05 7.320882e-04 -1.088511e-03 1.508788e-03 3.488381e-05 1.860783e-03 > Transition dipole moment: 11 -> 48 4.346450e-05 -6.406313e-05 -1.434612e-06 7.742935e-05 1.104758e-04 -1.628323e-04 -3.646421e-06 1.968058e-04 > Transition dipole moment: 11 -> 49 8.505338e-05 -1.188847e-04 -2.795825e-06 1.462035e-04 2.161842e-04 -3.021747e-04 -7.106279e-06 3.716122e-04 > Transition dipole moment: 12 -> 13 3.388176e-02 6.479809e-02 6.806086e-03 7.343765e-02 8.611887e-02 1.647003e-01 1.729935e-02 1.866599e-01 > Transition dipole moment: 12 -> 14 1.317220e-01 1.675993e-01 2.097338e-02 2.141963e-01 3.348039e-01 4.259949e-01 5.330903e-02 5.444329e-01 > Transition dipole moment: 12 -> 15 -7.187873e-05 1.384153e-04 2.930733e-06 1.559934e-04 -1.826975e-04 3.518167e-04 7.449182e-06 3.964958e-04 > Transition dipole moment: 12 -> 16 -1.949666e-04 -3.146241e-04 -4.018254e-05 3.723103e-04 -4.955558e-04 -7.996948e-04 -1.021339e-04 9.463185e-04 > Transition dipole moment: 12 -> 17 -5.159966e-03 4.881986e-03 -6.558875e-06 7.103456e-03 -1.311533e-02 1.240877e-02 -1.667100e-05 1.805519e-02 > Transition dipole moment: 12 -> 18 -5.499785e-03 5.459794e-03 5.195938e-06 7.749647e-03 -1.397906e-02 1.387742e-02 1.320676e-05 1.969764e-02 > Transition dipole moment: 12 -> 19 -2.986274e-04 -8.448182e-04 -1.049743e-04 9.021728e-04 -7.590354e-04 -2.147314e-03 -2.668182e-04 2.293095e-03 > Transition dipole moment: 12 -> 20 -2.072339e-04 -2.432415e-04 -2.295838e-05 3.203739e-04 -5.267361e-04 -6.182585e-04 -5.835440e-05 8.143093e-04 > Transition dipole moment: 12 -> 21 -8.789532e-04 -1.098241e-03 -1.421675e-04 1.413826e-03 -2.234077e-03 -2.791452e-03 -3.613538e-04 3.593588e-03 > Transition dipole moment: 12 -> 22 -1.080796e-04 1.323390e-05 -3.217718e-06 1.089343e-04 -2.747110e-04 3.363723e-05 -8.178624e-06 2.768835e-04 > Transition dipole moment: 12 -> 23 -1.257024e-04 -4.208304e-04 -4.897389e-05 4.419250e-04 -3.195038e-04 -1.069644e-03 -1.244792e-04 1.123262e-03 > Transition dipole moment: 12 -> 24 1.839132e-04 -2.931535e-05 -4.783984e-06 1.862964e-04 4.674608e-04 -7.451220e-05 -1.215968e-05 4.735182e-04 > Transition dipole moment: 12 -> 25 -1.913090e-04 -9.730240e-05 -1.269167e-05 2.150069e-04 -4.862591e-04 -2.473181e-04 -3.225902e-05 5.464932e-04 > Transition dipole moment: 12 -> 26 -2.529206e-04 2.796412e-04 1.824078e-05 3.774927e-04 -6.428601e-04 7.107771e-04 4.636344e-05 9.594909e-04 > Transition dipole moment: 12 -> 27 -3.362468e-04 3.781005e-04 3.238421e-06 5.059964e-04 -8.546543e-04 9.610357e-04 8.231247e-06 1.286115e-03 > Transition dipole moment: 12 -> 28 1.286971e-04 -9.418261e-05 1.759369e-06 1.594879e-04 3.271154e-04 -2.393884e-04 4.471870e-06 4.053780e-04 > Transition dipole moment: 12 -> 29 -2.265892e-04 2.520530e-04 2.598022e-06 3.389398e-04 -5.759325e-04 6.406551e-04 6.603515e-06 8.614992e-04 > Transition dipole moment: 12 -> 30 -3.048172e-03 3.215375e-03 1.820736e-05 4.430611e-03 -7.747681e-03 8.172669e-03 4.627849e-05 1.126149e-02 > Transition dipole moment: 12 -> 31 -5.538169e-05 1.735536e-04 2.336943e-05 1.836684e-04 -1.407662e-04 4.411292e-04 5.939917e-05 4.668387e-04 > Transition dipole moment: 12 -> 32 3.747820e-04 -3.216081e-04 1.238353e-06 4.938571e-04 9.526011e-04 -8.174465e-04 3.147580e-06 1.255260e-03 > Transition dipole moment: 12 -> 33 -2.213465e-04 1.388413e-04 2.932565e-05 2.629281e-04 -5.626068e-04 3.528994e-04 7.453838e-05 6.682966e-04 > Transition dipole moment: 12 -> 34 5.100459e-04 -2.852051e-04 -1.207271e-05 5.844950e-04 1.296408e-03 -7.249191e-04 -3.068578e-05 1.485639e-03 > Transition dipole moment: 12 -> 35 1.629254e-03 -1.291772e-03 2.795638e-05 2.079405e-03 4.141153e-03 -3.283358e-03 7.105805e-05 5.285322e-03 > Transition dipole moment: 12 -> 36 6.147750e-04 3.650897e-04 7.096696e-05 7.185229e-04 1.562603e-03 9.279656e-04 1.803801e-04 1.826303e-03 > Transition dipole moment: 12 -> 37 -5.815214e-03 -6.962572e-03 -8.923407e-04 9.115394e-03 -1.478080e-02 -1.769710e-02 -2.268104e-03 2.316902e-02 > Transition dipole moment: 12 -> 38 -7.517178e-03 -1.038785e-02 -1.250927e-03 1.288333e-02 -1.910676e-02 -2.640330e-02 -3.179540e-03 3.274618e-02 > Transition dipole moment: 12 -> 39 -1.347466e-03 1.405848e-03 5.574430e-06 1.947333e-03 -3.424918e-03 3.573309e-03 1.416879e-05 4.949627e-03 > Transition dipole moment: 12 -> 40 4.096699e-04 1.120017e-05 2.855063e-05 4.108162e-04 1.041277e-03 2.846799e-05 7.256848e-05 1.044191e-03 > Transition dipole moment: 12 -> 41 -9.189026e-04 9.334957e-04 5.165762e-06 1.309894e-03 -2.335618e-03 2.372710e-03 1.313006e-05 3.329420e-03 > Transition dipole moment: 12 -> 42 -2.524926e-03 2.892165e-03 2.845313e-05 3.839360e-03 -6.417724e-03 7.351152e-03 7.232065e-05 9.758681e-03 > Transition dipole moment: 12 -> 43 1.339009e-04 -1.491383e-04 -1.277893e-06 2.004328e-04 3.403423e-04 -3.790718e-04 -3.248080e-06 5.094496e-04 > Transition dipole moment: 12 -> 44 5.027233e-06 1.364430e-05 1.086320e-06 1.458149e-05 1.277795e-05 3.468035e-05 2.761150e-06 3.706247e-05 > Transition dipole moment: 12 -> 45 -1.863623e-05 2.019558e-05 7.759150e-08 2.748047e-05 -4.736857e-05 5.133205e-05 1.972180e-07 6.984840e-05 > Transition dipole moment: 12 -> 46 -1.191430e-03 1.332994e-03 1.124101e-05 1.787878e-03 -3.028314e-03 3.388134e-03 2.857181e-05 4.544333e-03 > Transition dipole moment: 12 -> 47 4.246573e-04 -4.551559e-04 -2.524774e-06 6.225007e-04 1.079371e-03 -1.156891e-03 -6.417336e-06 1.582239e-03 > Transition dipole moment: 12 -> 48 3.625112e-05 1.450978e-04 1.255599e-05 1.500839e-04 9.214118e-05 3.688020e-04 3.191415e-05 3.814753e-04 > Transition dipole moment: 12 -> 49 -2.383388e-05 1.592708e-04 8.302946e-06 1.612581e-04 -6.057970e-05 4.048261e-04 2.110399e-05 4.098774e-04 > Transition dipole moment: 13 -> 14 2.798353e-02 5.174579e-02 4.813218e-03 5.902433e-02 7.112704e-02 1.315247e-01 1.223398e-02 1.500249e-01 > Transition dipole moment: 13 -> 15 1.291481e-03 -2.062663e-03 -4.764746e-05 2.434086e-03 3.282617e-03 -5.242768e-03 -1.211078e-04 6.186830e-03 > Transition dipole moment: 13 -> 16 8.007916e-05 -2.016301e-04 -1.980122e-05 2.178520e-04 2.035410e-04 -5.124928e-04 -5.032969e-05 5.537246e-04 > Transition dipole moment: 13 -> 17 5.850775e-02 -9.548913e-02 -2.285029e-03 1.120114e-01 1.487119e-01 -2.427092e-01 -5.807966e-03 2.847046e-01 > Transition dipole moment: 13 -> 18 6.435364e-02 -1.046533e-01 -2.500967e-03 1.228819e-01 1.635707e-01 -2.660023e-01 -6.356826e-03 3.123347e-01 > Transition dipole moment: 13 -> 19 4.910297e-05 -2.896461e-05 -4.009066e-05 6.969441e-05 1.248073e-04 -7.362072e-05 -1.019003e-04 1.771456e-04 > Transition dipole moment: 13 -> 20 -3.115677e-04 1.756837e-04 -6.227833e-06 3.577401e-04 -7.919263e-04 4.465434e-04 -1.582958e-05 9.092848e-04 > Transition dipole moment: 13 -> 21 4.454470e-04 -9.739544e-04 -8.064156e-05 1.074017e-03 1.132214e-03 -2.475546e-03 -2.049704e-04 2.729880e-03 > Transition dipole moment: 13 -> 22 2.313770e-04 -7.146398e-04 -1.859936e-05 7.513929e-04 5.881017e-04 -1.816434e-03 -4.727486e-05 1.909851e-03 > Transition dipole moment: 13 -> 23 -8.937116e-05 2.591417e-04 -4.533915e-06 2.741573e-04 -2.271589e-04 6.586727e-04 -1.152406e-05 6.968384e-04 > Transition dipole moment: 13 -> 24 1.115630e-04 -3.936719e-04 -1.352490e-05 4.093981e-04 2.835650e-04 -1.000614e-03 -3.437688e-05 1.040586e-03 > Transition dipole moment: 13 -> 25 5.172554e-05 -2.434860e-04 -6.875197e-06 2.490145e-04 1.314732e-04 -6.188798e-04 -1.747501e-05 6.329319e-04 > Transition dipole moment: 13 -> 26 2.358360e-03 -3.746347e-03 -8.679811e-05 4.427698e-03 5.994355e-03 -9.522267e-03 -2.206188e-04 1.125409e-02 > Transition dipole moment: 13 -> 27 4.191688e-03 -6.784676e-03 -1.613042e-04 7.976722e-03 1.065421e-02 -1.724493e-02 -4.099944e-04 2.027481e-02 > Transition dipole moment: 13 -> 28 -1.292023e-03 2.097877e-03 5.104755e-05 2.464350e-03 -3.283995e-03 5.332274e-03 1.297500e-04 6.263753e-03 > Transition dipole moment: 13 -> 29 2.776393e-03 -4.508321e-03 -1.076164e-04 5.295744e-03 7.056889e-03 -1.145901e-02 -2.735336e-04 1.346044e-02 > Transition dipole moment: 13 -> 30 3.655246e-02 -5.943334e-02 -1.419040e-03 6.978838e-02 9.290711e-02 -1.510645e-01 -3.606842e-03 1.773844e-01 > Transition dipole moment: 13 -> 31 -3.310833e-04 4.136052e-04 2.078019e-05 5.302049e-04 -8.415299e-04 1.051280e-03 5.281798e-05 1.347647e-03 > Transition dipole moment: 13 -> 32 -4.070924e-03 6.833191e-03 1.635861e-04 7.955607e-03 -1.034726e-02 1.736824e-02 4.157945e-04 2.022114e-02 > Transition dipole moment: 13 -> 33 -6.581892e-04 2.134192e-04 6.219354e-05 6.947150e-04 -1.672951e-03 5.424576e-04 1.580802e-04 1.765790e-03 > Transition dipole moment: 13 -> 34 -3.700909e-03 5.912028e-03 1.584794e-04 6.976670e-03 -9.406774e-03 1.502688e-02 4.028144e-04 1.773293e-02 > Transition dipole moment: 13 -> 35 -1.737574e-02 2.856036e-02 6.783472e-04 3.343757e-02 -4.416474e-02 7.259322e-02 1.724187e-03 8.498984e-02 > Transition dipole moment: 13 -> 36 -3.487916e-03 6.021486e-03 1.972516e-04 6.961520e-03 -8.865401e-03 1.530509e-02 5.013637e-04 1.769442e-02 > Transition dipole moment: 13 -> 37 1.727506e-03 -6.836295e-03 -3.436793e-04 7.059555e-03 4.390883e-03 -1.737613e-02 -8.735458e-04 1.794360e-02 > Transition dipole moment: 13 -> 38 -5.047836e-03 2.402017e-03 -1.992367e-04 5.593749e-03 -1.283032e-02 6.105320e-03 -5.064093e-04 1.421790e-02 > Transition dipole moment: 13 -> 39 1.620984e-02 -2.633668e-02 -6.295369e-04 3.093179e-02 4.120132e-02 -6.694117e-02 -1.600124e-03 7.862079e-02 > Transition dipole moment: 13 -> 40 -2.561533e-03 4.213603e-03 1.125644e-04 4.932400e-03 -6.510768e-03 1.070991e-02 2.861103e-04 1.253691e-02 > Transition dipole moment: 13 -> 41 1.080732e-02 -1.752320e-02 -4.185913e-04 2.059213e-02 2.746947e-02 -4.453955e-02 -1.063953e-03 5.234000e-02 > Transition dipole moment: 13 -> 42 3.174219e-02 -5.149328e-02 -1.226372e-03 6.050313e-02 8.068062e-02 -1.308829e-01 -3.117127e-03 1.537836e-01 > Transition dipole moment: 13 -> 43 -1.655967e-03 2.693491e-03 6.425544e-05 3.162475e-03 -4.209049e-03 6.846173e-03 1.633211e-04 8.038212e-03 > Transition dipole moment: 13 -> 44 5.935969e-05 -9.792871e-05 -1.948037e-06 1.145312e-04 1.508773e-04 -2.489100e-04 -4.951418e-06 2.911094e-04 > Transition dipole moment: 13 -> 45 2.270531e-04 -3.709639e-04 -8.790690e-06 4.350226e-04 5.771116e-04 -9.428965e-04 -2.234371e-05 1.105717e-03 > Transition dipole moment: 13 -> 46 1.482115e-02 -2.404774e-02 -5.734153e-04 2.825401e-02 3.767160e-02 -6.112327e-02 -1.457477e-03 7.181454e-02 > Transition dipole moment: 13 -> 47 -5.182612e-03 8.407026e-03 2.006565e-04 9.878148e-03 -1.317289e-02 2.136853e-02 5.100181e-04 2.510775e-02 > Transition dipole moment: 13 -> 48 5.653058e-04 -8.955827e-04 -1.705911e-05 1.059212e-03 1.436864e-03 -2.276345e-03 -4.335995e-05 2.692249e-03 > Transition dipole moment: 13 -> 49 1.041897e-03 -1.667284e-03 -3.796321e-05 1.966425e-03 2.648238e-03 -4.237815e-03 -9.649289e-05 4.998154e-03 > Transition dipole moment: 14 -> 15 1.521073e-04 9.807165e-04 6.899043e-05 9.948373e-04 3.866184e-04 2.492733e-03 1.753562e-04 2.528625e-03 > Transition dipole moment: 14 -> 16 -3.228139e-05 -3.715298e-04 -3.747034e-05 3.748073e-04 -8.205114e-05 -9.443348e-04 -9.524011e-05 9.526654e-04 > Transition dipole moment: 14 -> 17 3.945677e-03 4.401990e-02 2.661415e-03 4.427644e-02 1.002891e-02 1.118874e-01 6.764642e-03 1.125395e-01 > Transition dipole moment: 14 -> 18 3.778996e-03 4.765941e-02 2.864895e-03 4.789476e-02 9.605251e-03 1.211382e-01 7.281838e-03 1.217363e-01 > Transition dipole moment: 14 -> 19 -1.825830e-04 -7.805427e-04 -8.584317e-05 8.061963e-04 -4.640797e-04 -1.983942e-03 -2.181916e-04 2.049147e-03 > Transition dipole moment: 14 -> 20 -1.033591e-04 -2.303666e-04 -5.613069e-05 2.586553e-04 -2.627127e-04 -5.855337e-04 -1.426700e-04 6.574362e-04 > Transition dipole moment: 14 -> 21 4.718906e-05 -1.461613e-03 -1.458888e-04 1.469634e-03 1.199426e-04 -3.715051e-03 -3.708123e-04 3.735437e-03 > Transition dipole moment: 14 -> 22 -9.722700e-05 3.958925e-04 1.379585e-05 4.078901e-04 -2.471264e-04 1.006259e-03 3.506556e-05 1.036753e-03 > Transition dipole moment: 14 -> 23 -7.889675e-05 -4.909708e-04 -4.372398e-05 4.991881e-04 -2.005356e-04 -1.247923e-03 -1.111353e-04 1.268810e-03 > Transition dipole moment: 14 -> 24 1.483055e-04 -6.288021e-04 -3.302065e-05 6.468980e-04 3.769552e-04 -1.598256e-03 -8.393014e-05 1.644251e-03 > Transition dipole moment: 14 -> 25 -1.429125e-04 3.801069e-04 5.821412e-06 4.061270e-04 -3.632474e-04 9.661357e-04 1.479656e-05 1.032272e-03 > Transition dipole moment: 14 -> 26 6.028969e-05 2.022912e-03 9.089254e-05 2.025850e-03 1.532411e-04 5.141730e-03 2.310258e-04 5.149199e-03 > Transition dipole moment: 14 -> 27 1.815964e-04 3.015659e-03 1.792864e-04 3.026437e-03 4.615721e-04 7.665043e-03 4.557006e-04 7.692438e-03 > Transition dipole moment: 14 -> 28 -3.946066e-05 -9.271142e-04 -5.279288e-05 9.294542e-04 -1.002990e-04 -2.356490e-03 -1.341861e-04 2.362437e-03 > Transition dipole moment: 14 -> 29 1.287231e-04 1.978058e-03 1.158095e-04 1.985622e-03 3.271815e-04 5.027722e-03 2.943584e-04 5.046948e-03 > Transition dipole moment: 14 -> 30 1.548728e-03 2.618412e-02 1.537157e-03 2.627489e-02 3.936476e-03 6.655342e-02 3.907063e-03 6.678412e-02 > Transition dipole moment: 14 -> 31 -3.090262e-05 2.397376e-05 9.775358e-06 4.031465e-05 -7.854664e-05 6.093524e-05 2.484649e-05 1.024696e-04 > Transition dipole moment: 14 -> 32 -2.274871e-04 -2.966502e-03 -1.630265e-04 2.979675e-03 -5.782147e-04 -7.540098e-03 -4.143721e-04 7.573580e-03 > Transition dipole moment: 14 -> 33 -2.165989e-04 9.182195e-05 2.166948e-05 2.362539e-04 -5.505396e-04 2.333882e-04 5.507834e-05 6.004978e-04 > Transition dipole moment: 14 -> 34 -5.439905e-04 -2.346352e-03 -6.997400e-05 2.409604e-03 -1.382686e-03 -5.963834e-03 -1.778562e-04 6.124604e-03 > Transition dipole moment: 14 -> 35 1.479685e-03 -1.242264e-02 -6.540767e-04 1.252754e-02 3.760985e-03 -3.157521e-02 -1.662498e-03 3.184184e-02 > Transition dipole moment: 14 -> 36 -6.796394e-03 9.979057e-03 4.531964e-04 1.208213e-02 -1.727471e-02 2.536424e-02 1.151911e-03 3.070972e-02 > Transition dipole moment: 14 -> 37 -3.009627e-03 2.566264e-05 -2.825426e-04 3.022969e-03 -7.649710e-03 6.522794e-05 -7.181518e-04 7.683623e-03 > Transition dipole moment: 14 -> 38 -7.487454e-03 -1.268433e-02 -1.346742e-03 1.479080e-02 -1.903121e-02 -3.224035e-02 -3.423078e-03 3.759448e-02 > Transition dipole moment: 14 -> 39 4.767714e-04 1.127476e-02 6.502781e-04 1.130355e-02 1.211832e-03 2.865758e-02 1.652842e-03 2.873077e-02 > Transition dipole moment: 14 -> 40 -5.980227e-05 -1.514439e-03 -7.489927e-05 1.517469e-03 -1.520023e-04 -3.849321e-03 -1.903750e-04 3.857023e-03 > Transition dipole moment: 14 -> 41 3.443002e-04 7.653758e-03 4.382782e-04 7.674024e-03 8.751241e-04 1.945392e-02 1.113992e-03 1.950543e-02 > Transition dipole moment: 14 -> 42 1.249517e-03 2.247074e-02 1.318443e-03 2.254404e-02 3.175955e-03 5.711492e-02 3.351147e-03 5.730123e-02 > Transition dipole moment: 14 -> 43 -6.808852e-05 -1.175534e-03 -6.871508e-05 1.179507e-03 -1.730638e-04 -2.987909e-03 -1.746564e-04 2.998009e-03 > Transition dipole moment: 14 -> 44 5.969683e-06 4.528659e-05 3.230107e-06 4.579242e-05 1.517342e-05 1.151070e-04 8.210114e-06 1.163927e-04 > Transition dipole moment: 14 -> 45 1.066767e-05 1.634876e-04 9.819989e-06 1.641293e-04 2.711451e-05 4.155440e-04 2.495993e-05 4.171751e-04 > Transition dipole moment: 14 -> 46 5.613013e-04 1.047996e-02 6.130815e-04 1.051287e-02 1.426686e-03 2.663741e-02 1.558298e-03 2.672106e-02 > Transition dipole moment: 14 -> 47 -1.716474e-04 -3.659687e-03 -2.133082e-04 3.669915e-03 -4.362844e-04 -9.301999e-03 -5.421754e-04 9.327995e-03 > Transition dipole moment: 14 -> 48 1.336622e-04 3.187105e-04 2.586740e-05 3.465704e-04 3.397354e-04 8.100814e-04 6.574838e-05 8.808943e-04 > Transition dipole moment: 14 -> 49 1.219891e-04 8.046822e-04 5.519956e-05 8.157461e-04 3.100655e-04 2.045299e-03 1.403033e-04 2.073420e-03 > Transition dipole moment: 15 -> 16 3.729123e-07 3.034764e-06 3.751637e-07 3.080520e-06 9.478487e-07 7.713603e-06 9.535712e-07 7.829903e-06 > Transition dipole moment: 15 -> 17 1.729059e-03 6.037650e-04 1.465415e-04 1.837295e-03 4.394831e-03 1.534618e-03 3.724714e-04 4.669939e-03 > Transition dipole moment: 15 -> 18 2.299307e-03 6.047618e-04 1.563074e-04 2.382642e-03 5.844257e-03 1.537151e-03 3.972938e-04 6.056072e-03 > Transition dipole moment: 15 -> 19 3.360574e-06 6.957293e-06 3.291810e-07 7.733418e-06 8.541730e-06 1.768368e-05 8.366948e-07 1.965639e-05 > Transition dipole moment: 15 -> 20 -3.645467e-05 -8.346696e-06 -3.703355e-07 3.739983e-05 -9.265854e-05 -2.121519e-05 -9.412992e-07 9.506090e-05 > Transition dipole moment: 15 -> 21 7.024281e-06 9.433104e-06 1.598205e-06 1.186921e-05 1.785394e-05 2.397656e-05 4.062232e-06 3.016854e-05 > Transition dipole moment: 15 -> 22 3.613056e-06 -6.183448e-06 1.779334e-08 7.161670e-06 9.183474e-06 -1.571676e-05 4.522616e-08 1.820315e-05 > Transition dipole moment: 15 -> 23 1.200240e-06 6.242780e-06 2.915590e-07 6.363795e-06 3.050708e-06 1.586757e-05 7.410692e-07 1.617516e-05 > Transition dipole moment: 15 -> 24 -2.201750e-07 -2.557250e-06 1.958507e-08 2.566786e-06 -5.596291e-07 -6.499883e-06 4.978029e-08 6.524120e-06 > Transition dipole moment: 15 -> 25 -5.908854e-06 -2.375489e-06 1.151534e-07 6.369518e-06 -1.501881e-05 -6.037892e-06 2.926908e-07 1.618970e-05 > Transition dipole moment: 15 -> 26 4.803910e-05 1.958150e-05 6.572549e-06 5.229138e-05 1.221032e-04 4.977122e-05 1.670576e-05 1.329115e-04 > Transition dipole moment: 15 -> 27 5.640688e-06 3.698318e-05 9.440100e-06 3.858352e-05 1.433720e-05 9.400188e-05 2.399435e-05 9.806955e-05 > Transition dipole moment: 15 -> 28 -3.615645e-05 -1.035532e-05 -2.948060e-06 3.772549e-05 -9.190055e-05 -2.632061e-05 -7.493222e-06 9.588865e-05 > Transition dipole moment: 15 -> 29 7.775431e-05 2.146181e-05 6.270158e-06 8.090523e-05 1.976318e-04 5.455050e-05 1.593715e-05 2.056406e-04 > Transition dipole moment: 15 -> 30 1.036911e-03 2.840859e-04 8.231755e-05 1.078270e-03 2.635566e-03 7.220746e-04 2.092304e-04 2.740689e-03 > Transition dipole moment: 15 -> 31 -7.023614e-06 -3.025010e-06 -6.818191e-07 7.677677e-06 -1.785225e-05 -7.688811e-06 -1.733012e-06 1.951471e-05 > Transition dipole moment: 15 -> 32 -1.212172e-04 -3.109257e-05 -9.263354e-06 1.254838e-04 -3.081035e-04 -7.902943e-05 -2.354510e-05 3.189480e-04 > Transition dipole moment: 15 -> 33 -3.735459e-06 -1.061671e-06 2.678897e-07 3.892629e-06 -9.494591e-06 -2.698499e-06 6.809079e-07 9.894078e-06 > Transition dipole moment: 15 -> 34 -7.169676e-05 -2.586482e-05 -1.000241e-05 7.687303e-05 -1.822350e-04 -6.574182e-05 -2.542359e-05 1.953918e-04 > Transition dipole moment: 15 -> 35 -4.640281e-04 -3.180768e-05 -2.863157e-05 4.659974e-04 -1.179442e-03 -8.084708e-05 -7.277420e-05 1.184448e-03 > Transition dipole moment: 15 -> 36 -8.725616e-05 -2.639650e-05 -6.486826e-06 9.139197e-05 -2.217831e-04 -6.709323e-05 -1.648787e-05 2.322953e-04 > Transition dipole moment: 15 -> 37 2.350574e-04 2.154912e-04 2.631071e-05 3.199699e-04 5.974565e-04 5.477242e-04 6.687518e-05 8.132824e-04 > Transition dipole moment: 15 -> 38 -1.867828e-04 -1.505689e-04 -1.967435e-05 2.407195e-04 -4.747545e-04 -3.827081e-04 -5.000723e-05 6.118481e-04 > Transition dipole moment: 15 -> 39 4.920864e-04 1.049696e-04 3.448320e-05 5.043380e-04 1.250759e-03 2.668063e-04 8.764756e-05 1.281899e-03 > Transition dipole moment: 15 -> 40 -7.428115e-05 -2.061506e-05 -5.860409e-06 7.731115e-05 -1.888039e-04 -5.239827e-05 -1.489568e-05 1.965054e-04 > Transition dipole moment: 15 -> 41 3.105694e-04 7.652360e-05 2.385742e-05 3.207466e-04 7.893888e-04 1.945036e-04 6.063951e-05 8.152567e-04 > Transition dipole moment: 15 -> 42 9.264473e-04 2.296250e-04 6.969014e-05 9.570209e-04 2.354795e-03 5.836485e-04 1.771347e-04 2.432505e-03 > Transition dipole moment: 15 -> 43 -8.024199e-05 -1.119006e-05 -3.676678e-06 8.110186e-05 -2.039548e-04 -2.844229e-05 -9.345186e-06 2.061404e-04 > Transition dipole moment: 15 -> 44 1.883316e-06 3.616795e-07 1.252175e-07 1.921814e-06 4.786912e-06 9.192979e-07 3.182711e-07 4.884766e-06 > Transition dipole moment: 15 -> 45 7.055865e-06 1.706492e-06 4.977467e-07 7.276338e-06 1.793422e-05 4.337472e-06 1.265146e-06 1.849461e-05 > Transition dipole moment: 15 -> 46 4.475688e-04 1.065459e-04 3.255284e-05 4.612261e-04 1.137607e-03 2.708128e-04 8.274108e-05 1.172320e-03 > Transition dipole moment: 15 -> 47 -1.450540e-04 -3.708842e-05 -1.132616e-05 1.501483e-04 -3.686906e-04 -9.426937e-05 -2.878822e-05 3.816389e-04 > Transition dipole moment: 15 -> 48 1.526664e-05 2.260041e-06 1.034712e-06 1.546767e-05 3.880393e-05 5.744452e-06 2.629977e-06 3.931489e-05 > Transition dipole moment: 15 -> 49 3.343512e-05 1.054700e-05 2.462923e-06 3.514559e-05 8.498362e-05 2.680780e-05 6.260126e-06 8.933120e-05 > Transition dipole moment: 16 -> 17 2.302307e-03 3.637685e-05 9.982630e-06 2.302616e-03 5.851882e-03 9.246075e-05 2.537332e-05 5.852667e-03 > Transition dipole moment: 16 -> 18 2.250972e-03 4.376916e-05 1.054745e-05 2.251422e-03 5.721402e-03 1.112501e-04 2.680895e-05 5.722546e-03 > Transition dipole moment: 16 -> 19 1.057859e-04 -1.009422e-05 -2.533652e-06 1.062967e-04 2.688811e-04 -2.565696e-05 -6.439902e-06 2.701792e-04 > Transition dipole moment: 16 -> 20 3.975724e-05 -3.717898e-06 -5.991780e-07 3.993520e-05 1.010529e-04 -9.449957e-06 -1.522959e-06 1.015052e-04 > Transition dipole moment: 16 -> 21 -1.794095e-02 5.525298e-04 9.377143e-06 1.794946e-02 -4.560137e-02 1.404391e-03 2.383432e-05 4.562299e-02 > Transition dipole moment: 16 -> 22 1.292514e-04 -4.085378e-06 -1.153696e-07 1.293160e-04 3.285244e-04 -1.038400e-05 -2.932403e-07 3.286886e-04 > Transition dipole moment: 16 -> 23 -1.352077e-04 4.645709e-06 5.336684e-08 1.352875e-04 -3.436638e-04 1.180822e-05 1.356450e-07 3.438667e-04 > Transition dipole moment: 16 -> 24 1.256882e-03 -4.002794e-05 -9.430907e-07 1.257519e-03 3.194675e-03 -1.017409e-04 -2.397098e-06 3.196296e-03 > Transition dipole moment: 16 -> 25 2.258432e-04 -6.570097e-06 -8.288557e-08 2.259388e-04 5.740362e-04 -1.669952e-05 -2.106742e-07 5.742791e-04 > Transition dipole moment: 16 -> 26 1.255876e-03 -3.423861e-05 6.095045e-08 1.256342e-03 3.192118e-03 -8.702589e-05 1.549206e-07 3.193304e-03 > Transition dipole moment: 16 -> 27 -1.966178e-04 1.325468e-05 9.594803e-07 1.970664e-04 -4.997528e-04 3.369005e-05 2.438756e-06 5.008930e-04 > Transition dipole moment: 16 -> 28 2.667468e-02 -8.387226e-04 -1.916276e-05 2.668787e-02 6.780028e-02 -2.131821e-03 -4.870689e-05 6.783381e-02 > Transition dipole moment: 16 -> 29 6.745563e-03 -2.071996e-04 -4.323707e-06 6.748746e-03 1.714551e-02 -5.266491e-04 -1.098977e-05 1.715360e-02 > Transition dipole moment: 16 -> 30 2.586584e-04 5.072224e-05 6.177496e-06 2.636571e-04 6.574442e-04 1.289231e-04 1.570163e-05 6.701496e-04 > Transition dipole moment: 16 -> 31 -7.321517e-05 3.357847e-06 8.390678e-07 7.329693e-05 -1.860944e-04 8.534797e-06 2.132698e-06 1.863023e-04 > Transition dipole moment: 16 -> 32 -3.627498e-05 -5.199181e-06 -4.354547e-07 3.664826e-05 -9.220182e-05 -1.321500e-05 -1.106816e-06 9.315061e-05 > Transition dipole moment: 16 -> 33 -2.752121e-05 2.597959e-05 8.027011e-06 3.868836e-05 -6.995195e-05 6.603356e-05 2.040263e-05 9.833602e-05 > Transition dipole moment: 16 -> 34 -2.093493e-05 1.356255e-06 1.063762e-06 2.100576e-05 -5.321128e-05 3.447258e-06 2.703814e-06 5.339134e-05 > Transition dipole moment: 16 -> 35 -6.005885e-05 -2.075215e-05 -2.735896e-06 6.360190e-05 -1.526544e-04 -5.274671e-05 -6.953956e-06 1.616599e-04 > Transition dipole moment: 16 -> 36 -1.213195e-04 7.425534e-06 -1.970356e-07 1.215467e-04 -3.083635e-04 1.887383e-05 -5.008146e-07 3.089410e-04 > Transition dipole moment: 16 -> 37 -5.483637e-06 3.404914e-05 3.502485e-06 3.466528e-05 -1.393802e-05 8.654429e-05 8.902430e-06 8.811037e-05 > Transition dipole moment: 16 -> 38 3.963739e-06 -1.267275e-06 2.437684e-07 4.168529e-06 1.007482e-05 -3.221092e-06 6.195976e-07 1.059535e-05 > Transition dipole moment: 16 -> 39 1.724593e-04 1.864511e-05 2.426420e-06 1.734812e-04 4.383478e-04 4.739115e-05 6.167346e-06 4.409453e-04 > Transition dipole moment: 16 -> 40 1.913311e-03 -6.166979e-05 -1.072845e-06 1.914304e-03 4.863151e-03 -1.567490e-04 -2.726900e-06 4.865677e-03 > Transition dipole moment: 16 -> 41 2.598043e-04 8.982384e-06 1.773083e-06 2.599656e-04 6.603568e-04 2.283095e-05 4.506728e-06 6.607667e-04 > Transition dipole moment: 16 -> 42 5.583712e-05 4.762645e-05 5.273116e-06 7.357899e-05 1.419238e-04 1.210544e-04 1.340293e-05 1.870192e-04 > Transition dipole moment: 16 -> 43 -3.677648e-05 -1.386911e-06 -2.359692e-07 3.680338e-05 -9.347652e-05 -3.525176e-06 -5.997739e-07 9.354489e-05 > Transition dipole moment: 16 -> 44 7.869398e-03 -2.467046e-04 -5.569879e-06 7.873266e-03 2.000202e-02 -6.270606e-04 -1.415722e-05 2.001185e-02 > Transition dipole moment: 16 -> 45 -2.442822e-04 8.035836e-06 2.137793e-07 2.444144e-04 -6.209034e-04 2.042506e-05 5.433730e-07 6.212395e-04 > Transition dipole moment: 16 -> 46 6.002812e-05 2.109430e-05 2.415901e-06 6.367246e-05 1.525763e-04 5.361637e-05 6.140610e-06 1.618393e-04 > Transition dipole moment: 16 -> 47 9.238704e-05 -1.095796e-05 -9.419975e-07 9.303940e-05 2.348245e-04 -2.785236e-05 -2.394319e-06 2.364826e-04 > Transition dipole moment: 16 -> 48 7.761881e-04 -2.273631e-05 -1.711827e-07 7.765210e-04 1.972874e-03 -5.778994e-05 -4.351031e-07 1.973720e-03 > Transition dipole moment: 16 -> 49 -5.435853e-05 3.400221e-06 1.846346e-07 5.446508e-05 -1.381656e-04 8.642502e-06 4.692944e-07 1.384365e-04 > Transition dipole moment: 17 -> 18 8.231278e-02 1.733024e-02 5.810052e-03 8.431778e-02 2.092183e-01 4.404907e-02 1.476768e-02 2.143145e-01 > Transition dipole moment: 17 -> 19 3.280359e-05 3.084313e-04 2.257828e-05 3.109916e-04 8.337842e-05 7.839545e-04 5.738828e-05 7.904619e-04 > Transition dipole moment: 17 -> 20 -2.008592e-04 -5.508325e-04 -9.518205e-05 5.939870e-04 -5.105333e-04 -1.400077e-03 -2.419287e-04 1.509765e-03 > Transition dipole moment: 17 -> 21 9.920855e-04 2.504935e-04 3.040544e-05 1.023672e-03 2.521630e-03 6.366911e-04 7.728295e-05 2.601916e-03 > Transition dipole moment: 17 -> 22 2.462561e-04 -3.084935e-04 -1.587948e-06 3.947314e-04 6.259208e-04 -7.841125e-04 -4.036163e-06 1.003307e-03 > Transition dipole moment: 17 -> 23 -2.116266e-05 2.825016e-04 1.299736e-05 2.835912e-04 -5.379013e-05 7.180476e-04 3.303601e-05 7.208170e-04 > Transition dipole moment: 17 -> 24 1.169777e-04 -1.196818e-04 -2.246097e-06 1.673695e-04 2.973278e-04 -3.042008e-04 -5.709009e-06 4.254110e-04 > Transition dipole moment: 17 -> 25 2.371929e-04 -1.549800e-04 -8.124807e-06 2.834525e-04 6.028845e-04 -3.939199e-04 -2.065120e-05 7.204645e-04 > Transition dipole moment: 17 -> 26 3.768860e-03 2.057033e-04 1.288132e-04 3.776667e-03 9.579488e-03 5.228458e-04 3.274106e-04 9.599331e-03 > Transition dipole moment: 17 -> 27 7.580365e-03 8.080075e-04 3.537800e-04 7.631512e-03 1.926737e-02 2.053751e-03 8.992192e-04 1.939737e-02 > Transition dipole moment: 17 -> 28 -1.525149e-03 -2.605966e-04 -1.072375e-04 1.550964e-03 -3.876542e-03 -6.623707e-04 -2.725707e-04 3.942158e-03 > Transition dipole moment: 17 -> 29 3.121998e-03 5.316038e-04 2.284522e-04 3.175164e-03 7.935329e-03 1.351202e-03 5.806678e-04 8.070463e-03 > Transition dipole moment: 17 -> 30 4.868085e-02 7.016258e-03 3.022431e-03 4.927665e-02 1.237344e-01 1.783355e-02 7.682256e-03 1.252488e-01 > Transition dipole moment: 17 -> 31 -3.065010e-04 -1.064351e-04 -2.447998e-05 3.253775e-04 -7.790479e-04 -2.705311e-04 -6.222193e-05 8.270274e-04 > Transition dipole moment: 17 -> 32 -5.601808e-03 -6.818098e-04 -3.252206e-04 5.652511e-03 -1.423838e-02 -1.732988e-03 -8.266284e-04 1.436725e-02 > Transition dipole moment: 17 -> 33 -5.786826e-05 -4.707825e-05 -1.149258e-05 7.547964e-05 -1.470865e-04 -1.196610e-04 -2.921124e-05 1.918501e-04 > Transition dipole moment: 17 -> 34 -5.415577e-03 1.121373e-05 -1.395722e-04 5.417387e-03 -1.376503e-02 2.850246e-05 -3.547572e-04 1.376963e-02 > Transition dipole moment: 17 -> 35 -1.970816e-02 6.779043e-04 -1.079683e-03 1.974935e-02 -5.009315e-02 1.723061e-03 -2.744281e-03 5.019785e-02 > Transition dipole moment: 17 -> 36 -3.522352e-03 -1.002191e-03 -2.580307e-04 3.671230e-03 -8.952927e-03 -2.547315e-03 -6.558488e-04 9.331337e-03 > Transition dipole moment: 17 -> 37 9.729304e-03 8.392496e-03 1.039078e-03 1.289081e-02 2.472943e-02 2.133160e-02 2.641072e-03 3.276518e-02 > Transition dipole moment: 17 -> 38 -7.645898e-03 -5.650346e-03 -7.592020e-04 9.537429e-03 -1.943394e-02 -1.436175e-02 -1.929699e-03 2.424173e-02 > Transition dipole moment: 17 -> 39 2.020253e-02 2.341300e-03 1.260360e-03 2.037676e-02 5.134972e-02 5.950992e-03 3.203516e-03 5.179257e-02 > Transition dipole moment: 17 -> 40 -3.416111e-03 -5.047945e-04 -2.080246e-04 3.459466e-03 -8.682890e-03 -1.283060e-03 -5.287459e-04 8.793088e-03 > Transition dipole moment: 17 -> 41 1.402121e-02 1.738050e-03 8.493064e-04 1.415403e-02 3.563838e-02 4.417682e-03 2.158722e-03 3.597597e-02 > Transition dipole moment: 17 -> 42 4.108068e-02 5.484223e-03 2.560131e-03 4.152413e-02 1.044167e-01 1.393951e-02 6.507206e-03 1.055438e-01 > Transition dipole moment: 17 -> 43 -1.591481e-03 -3.037998e-04 -1.334421e-04 1.625704e-03 -4.045142e-03 -7.721823e-04 -3.391760e-04 4.132128e-03 > Transition dipole moment: 17 -> 44 9.658338e-05 7.778854e-06 4.815594e-06 9.701572e-05 2.454905e-04 1.977188e-05 1.224002e-05 2.465894e-04 > Transition dipole moment: 17 -> 45 4.665853e-04 4.075997e-05 1.877127e-05 4.687383e-04 1.185942e-03 1.036015e-04 4.771183e-05 1.191414e-03 > Transition dipole moment: 17 -> 46 1.892339e-02 2.551765e-03 1.192676e-03 1.913188e-02 4.809848e-02 6.485942e-03 3.031480e-03 4.862840e-02 > Transition dipole moment: 17 -> 47 -6.790946e-03 -8.694993e-04 -4.156026e-04 6.858987e-03 -1.726087e-02 -2.210047e-03 -1.056357e-03 1.743381e-02 > Transition dipole moment: 17 -> 48 6.537473e-04 3.539840e-05 3.996478e-05 6.559236e-04 1.661660e-03 8.997378e-05 1.015804e-04 1.667192e-03 > Transition dipole moment: 17 -> 49 1.401650e-03 3.261926e-04 1.017521e-04 1.442698e-03 3.562640e-03 8.290991e-04 2.586282e-04 3.666974e-03 > Transition dipole moment: 18 -> 19 5.280314e-05 3.350123e-04 2.515540e-05 3.400797e-04 1.342122e-04 8.515164e-04 6.393867e-05 8.643965e-04 > Transition dipole moment: 18 -> 20 -1.894714e-04 -5.412595e-04 -8.190877e-05 5.792843e-04 -4.815883e-04 -1.375745e-03 -2.081914e-04 1.472394e-03 > Transition dipole moment: 18 -> 21 1.122886e-03 2.225005e-04 1.813717e-05 1.144862e-03 2.854093e-03 5.655401e-04 4.610010e-05 2.909949e-03 > Transition dipole moment: 18 -> 22 1.953815e-04 -3.436475e-04 -4.386578e-06 3.953313e-04 4.966105e-04 -8.734651e-04 -1.114957e-05 1.004832e-03 > Transition dipole moment: 18 -> 23 -8.189127e-06 3.074550e-04 1.407318e-05 3.078859e-04 -2.081469e-05 7.814729e-04 3.577046e-05 7.825680e-04 > Transition dipole moment: 18 -> 24 1.065268e-04 -1.348596e-04 -3.970548e-06 1.719036e-04 2.707642e-04 -3.427789e-04 -1.009213e-05 4.369354e-04 > Transition dipole moment: 18 -> 25 1.769763e-04 -1.843483e-04 -1.512513e-05 2.559954e-04 4.498290e-04 -4.685666e-04 -3.844426e-05 6.506756e-04 > Transition dipole moment: 18 -> 26 4.818345e-03 2.499369e-05 8.626299e-05 4.819182e-03 1.224701e-02 6.352763e-05 2.192587e-04 1.224914e-02 > Transition dipole moment: 18 -> 27 5.675701e-03 1.548497e-04 8.255944e-05 5.678413e-03 1.442620e-02 3.935886e-04 2.098452e-04 1.443309e-02 > Transition dipole moment: 18 -> 28 -2.204259e-03 -1.755401e-04 -8.848563e-05 2.213008e-03 -5.602669e-03 -4.461785e-04 -2.249081e-04 5.624905e-03 > Transition dipole moment: 18 -> 29 4.756780e-03 3.504633e-04 1.904741e-04 4.773475e-03 1.209053e-02 8.907889e-04 4.841370e-04 1.213297e-02 > Transition dipole moment: 18 -> 30 6.720438e-02 4.322340e-03 2.392891e-03 6.738574e-02 1.708165e-01 1.098629e-02 6.082125e-03 1.712775e-01 > Transition dipole moment: 18 -> 31 -4.158533e-04 -9.787598e-05 -2.199600e-05 4.277821e-04 -1.056994e-03 -2.487760e-04 -5.590827e-05 1.087314e-03 > Transition dipole moment: 18 -> 32 -7.215425e-03 -4.427570e-04 -2.799516e-04 7.234415e-03 -1.833978e-02 -1.125376e-03 -7.115662e-04 1.838805e-02 > Transition dipole moment: 18 -> 33 -6.270445e-05 -5.032090e-05 -1.235792e-05 8.134346e-05 -1.593788e-04 -1.279030e-04 -3.141070e-05 2.067545e-04 > Transition dipole moment: 18 -> 34 -4.898686e-03 -6.793488e-05 -2.049271e-04 4.903441e-03 -1.245122e-02 -1.726733e-04 -5.208729e-04 1.246331e-02 > Transition dipole moment: 18 -> 35 -1.803050e-02 5.970418e-04 -1.330857e-03 1.808941e-02 -4.582898e-02 1.517529e-03 -3.382701e-03 4.597870e-02 > Transition dipole moment: 18 -> 36 -3.304956e-03 -1.095591e-03 -3.035840e-04 3.495028e-03 -8.400362e-03 -2.784716e-03 -7.716338e-04 8.883476e-03 > Transition dipole moment: 18 -> 37 9.243918e-03 9.105231e-03 1.181330e-03 1.302885e-02 2.349570e-02 2.314319e-02 3.002643e-03 3.311603e-02 > Transition dipole moment: 18 -> 38 -7.285846e-03 -6.135685e-03 -8.672021e-04 9.564634e-03 -1.851878e-02 -1.559536e-02 -2.204208e-03 2.431088e-02 > Transition dipole moment: 18 -> 39 2.043754e-02 2.555183e-03 1.501485e-03 2.065131e-02 5.194707e-02 6.494628e-03 3.816395e-03 5.249041e-02 > Transition dipole moment: 18 -> 40 -3.428936e-03 -5.203955e-04 -2.344167e-04 3.476113e-03 -8.715487e-03 -1.322714e-03 -5.958278e-04 8.835401e-03 > Transition dipole moment: 18 -> 41 1.427132e-02 1.753482e-03 9.514974e-04 1.441009e-02 3.627409e-02 4.456908e-03 2.418466e-03 3.662680e-02 > Transition dipole moment: 18 -> 42 4.214000e-02 5.468041e-03 2.831845e-03 4.258754e-02 1.071092e-01 1.389838e-02 7.197834e-03 1.082467e-01 > Transition dipole moment: 18 -> 43 -3.381686e-03 -3.171246e-04 -1.753555e-04 3.401047e-03 -8.595391e-03 -8.060504e-04 -4.457094e-04 8.644601e-03 > Transition dipole moment: 18 -> 44 1.081748e-04 6.364982e-06 4.974110e-06 1.084760e-04 2.749529e-04 1.617817e-05 1.264293e-05 2.757185e-04 > Transition dipole moment: 18 -> 45 3.965587e-04 3.618705e-05 1.872271e-05 3.986462e-04 1.007952e-03 9.197833e-05 4.758839e-05 1.013258e-03 > Transition dipole moment: 18 -> 46 1.738142e-02 2.948399e-03 1.467049e-03 1.769065e-02 4.417918e-02 7.494085e-03 3.728868e-03 4.496517e-02 > Transition dipole moment: 18 -> 47 -6.802936e-03 -8.427058e-04 -4.481086e-04 6.869563e-03 -1.729134e-02 -2.141945e-03 -1.138979e-03 1.746069e-02 > Transition dipole moment: 18 -> 48 6.720908e-04 2.779885e-05 4.306461e-05 6.740426e-04 1.708285e-03 7.065764e-05 1.094593e-04 1.713246e-03 > Transition dipole moment: 18 -> 49 1.423215e-03 3.298875e-04 1.091216e-04 1.465017e-03 3.617452e-03 8.384905e-04 2.773596e-04 3.723702e-03 > Transition dipole moment: 19 -> 20 -7.592110e-06 -1.314861e-06 1.323622e-06 7.817990e-06 -1.929722e-05 -3.342045e-06 3.364313e-06 1.987135e-05 > Transition dipole moment: 19 -> 21 7.840753e-05 -2.726070e-05 -9.338960e-06 8.353504e-05 1.992921e-04 -6.928981e-05 -2.373727e-05 2.123249e-04 > Transition dipole moment: 19 -> 22 1.398313e-06 1.340205e-06 3.472016e-08 1.937172e-06 3.554158e-06 3.406462e-06 8.824986e-08 4.923800e-06 > Transition dipole moment: 19 -> 23 6.425914e-06 -3.036680e-07 -2.179994e-07 6.436778e-06 1.633305e-05 -7.718472e-07 -5.540994e-07 1.636066e-05 > Transition dipole moment: 19 -> 24 2.564590e-07 2.725855e-07 4.829980e-08 3.773685e-07 6.518539e-07 6.928435e-07 1.227659e-07 9.591752e-07 > Transition dipole moment: 19 -> 25 -4.565106e-06 2.983643e-06 7.596532e-07 5.506305e-06 -1.160334e-05 7.583665e-06 1.930846e-06 1.399563e-05 > Transition dipole moment: 19 -> 26 -4.365831e-05 3.084109e-05 7.591587e-06 5.398938e-05 -1.109684e-04 7.839026e-05 1.929589e-05 1.372273e-04 > Transition dipole moment: 19 -> 27 -1.643736e-05 2.316860e-05 2.096600e-06 2.848450e-05 -4.177962e-05 5.888871e-05 5.329026e-06 7.240038e-05 > Transition dipole moment: 19 -> 28 3.069902e-06 -6.881204e-06 -5.643714e-07 7.556043e-06 7.802914e-06 -1.749028e-05 -1.434489e-06 1.920555e-05 > Transition dipole moment: 19 -> 29 -1.948571e-06 1.584914e-05 1.705800e-06 1.605933e-05 -4.952775e-06 4.028450e-05 4.335712e-06 4.081874e-05 > Transition dipole moment: 19 -> 30 -3.974655e-05 2.070438e-04 2.136310e-05 2.119040e-04 -1.010257e-04 5.262530e-04 5.429959e-05 5.386064e-04 > Transition dipole moment: 19 -> 31 -1.814698e-04 1.298418e-05 2.092190e-06 1.819458e-04 -4.612504e-04 3.300250e-05 5.317817e-06 4.624601e-04 > Transition dipole moment: 19 -> 32 3.977459e-06 -2.158177e-05 -3.392812e-06 2.220595e-05 1.010969e-05 -5.485540e-05 -8.623670e-06 5.644190e-05 > Transition dipole moment: 19 -> 33 -3.367339e-04 8.908347e-05 2.562234e-05 3.492594e-04 -8.558924e-04 2.264276e-04 6.512550e-05 8.877289e-04 > Transition dipole moment: 19 -> 34 5.455381e-06 -1.747252e-05 -4.061907e-06 1.874964e-05 1.386620e-05 -4.441072e-05 -1.032434e-05 4.765685e-05 > Transition dipole moment: 19 -> 35 5.902110e-06 -8.464996e-05 -6.450219e-06 8.510027e-05 1.500167e-05 -2.151588e-04 -1.639482e-05 2.163033e-04 > Transition dipole moment: 19 -> 36 -8.523110e-06 -1.113864e-05 -1.412825e-06 1.409641e-05 -2.166359e-05 -2.831161e-05 -3.591043e-06 3.582951e-05 > Transition dipole moment: 19 -> 37 4.487104e-05 6.418363e-05 7.089270e-06 7.863337e-05 1.140508e-04 1.631386e-04 1.801913e-05 1.998661e-04 > Transition dipole moment: 19 -> 38 2.776886e-05 8.649371e-06 1.867106e-06 2.914459e-05 7.058141e-05 2.198451e-05 4.745710e-06 7.407817e-05 > Transition dipole moment: 19 -> 39 -5.164927e-06 8.738234e-05 8.630149e-06 8.795925e-05 -1.312794e-05 2.221038e-04 2.193565e-05 2.235702e-04 > Transition dipole moment: 19 -> 40 -2.647970e-06 -7.181878e-06 1.175356e-06 7.744197e-06 -6.730471e-06 -1.825452e-05 2.987459e-06 1.968379e-05 > Transition dipole moment: 19 -> 41 4.207046e-07 5.839164e-05 5.623305e-06 5.866330e-05 1.069325e-06 1.484168e-04 1.429302e-05 1.491073e-04 > Transition dipole moment: 19 -> 42 8.999161e-07 1.636033e-04 1.390345e-05 1.641955e-04 2.287359e-06 4.158382e-04 3.533904e-05 4.173433e-04 > Transition dipole moment: 19 -> 43 -3.252362e-06 -8.619774e-06 -7.913296e-07 9.246867e-06 -8.266681e-06 -2.190928e-05 -2.011360e-06 2.350320e-05 > Transition dipole moment: 19 -> 44 3.244551e-07 5.163255e-07 1.089201e-07 6.194568e-07 8.246829e-07 1.312369e-06 2.768473e-07 1.574502e-06 > Transition dipole moment: 19 -> 45 -1.054013e-07 1.154983e-06 8.918859e-08 1.163206e-06 -2.679035e-07 2.935673e-06 2.266948e-07 2.956576e-06 > Transition dipole moment: 19 -> 46 3.816944e-06 7.616422e-05 6.429551e-06 7.653037e-05 9.701705e-06 1.935902e-04 1.634229e-05 1.945208e-04 > Transition dipole moment: 19 -> 47 -1.850112e-06 -2.559155e-05 -1.841672e-06 2.572434e-05 -4.702517e-06 -6.504723e-05 -4.681065e-06 6.538477e-05 > Transition dipole moment: 19 -> 48 -1.179838e-06 5.153284e-06 1.165810e-06 5.413637e-06 -2.998849e-06 1.309834e-05 2.963194e-06 1.376010e-05 > Transition dipole moment: 19 -> 49 4.406732e-07 4.326764e-06 9.908553e-08 4.350276e-06 1.120080e-06 1.099754e-05 2.518503e-07 1.105730e-05 > Transition dipole moment: 20 -> 21 1.673987e-05 -6.751326e-05 -2.298525e-06 6.959559e-05 4.254851e-05 -1.716016e-04 -5.842268e-06 1.768944e-04 > Transition dipole moment: 20 -> 22 -4.640544e-06 1.494599e-06 4.555760e-07 4.896532e-06 -1.179509e-05 3.798893e-06 1.157959e-06 1.244574e-05 > Transition dipole moment: 20 -> 23 6.450225e-07 -1.246460e-06 -7.668978e-08 1.405560e-06 1.639484e-06 -3.168187e-06 -1.949260e-07 3.572578e-06 > Transition dipole moment: 20 -> 24 6.896864e-07 4.624318e-07 -1.727440e-09 8.303694e-07 1.753008e-06 1.175385e-06 -4.390715e-09 2.110589e-06 > Transition dipole moment: 20 -> 25 -5.356289e-07 1.697213e-06 2.698770e-07 1.800073e-06 -1.361433e-06 4.313885e-06 6.859591e-07 4.575330e-06 > Transition dipole moment: 20 -> 26 -4.355664e-06 -1.337957e-05 -2.830920e-06 1.435266e-05 -1.107100e-05 -3.400749e-05 -7.195483e-06 3.648084e-05 > Transition dipole moment: 20 -> 27 -1.943036e-04 -1.811971e-05 -1.716738e-06 1.951542e-04 -4.938705e-04 -4.605571e-05 -4.363513e-06 4.960325e-04 > Transition dipole moment: 20 -> 28 1.908309e-05 5.215775e-06 3.192190e-07 1.978562e-05 4.850439e-05 1.325718e-05 8.113739e-07 5.029003e-05 > Transition dipole moment: 20 -> 29 -3.866759e-05 -1.345931e-05 -6.358939e-07 4.094802e-05 -9.828324e-05 -3.421016e-05 -1.616282e-06 1.040795e-04 > Transition dipole moment: 20 -> 30 -5.043703e-04 -1.503446e-04 -2.749476e-06 5.263083e-04 -1.281982e-03 -3.821379e-04 -6.988474e-06 1.337743e-03 > Transition dipole moment: 20 -> 31 9.573942e-06 2.980990e-06 -1.104908e-06 1.008799e-05 2.433454e-05 7.576921e-06 -2.808397e-06 2.564111e-05 > Transition dipole moment: 20 -> 32 -1.288669e-04 2.978750e-05 6.219083e-06 1.324109e-04 -3.275469e-04 7.571229e-05 1.580734e-05 3.365549e-04 > Transition dipole moment: 20 -> 33 1.207459e-05 -3.752197e-07 -2.957504e-06 1.243718e-05 3.069055e-05 -9.537137e-07 -7.517226e-06 3.161215e-05 > Transition dipole moment: 20 -> 34 -3.076361e-04 9.684074e-05 3.143846e-05 3.240471e-04 -7.819332e-04 2.461447e-04 7.990860e-05 8.236456e-04 > Transition dipole moment: 20 -> 35 1.011708e-04 7.317609e-05 7.456892e-06 1.250835e-04 2.571505e-04 1.859951e-04 1.895353e-05 3.179305e-04 > Transition dipole moment: 20 -> 36 3.159656e-05 2.106420e-06 1.137782e-06 3.168713e-05 8.031046e-05 5.353988e-06 2.891953e-06 8.054067e-05 > Transition dipole moment: 20 -> 37 -5.301213e-05 -7.309808e-05 -7.045016e-06 9.057178e-05 -1.347434e-04 -1.857968e-04 -1.790665e-05 2.302105e-04 > Transition dipole moment: 20 -> 38 5.878686e-05 7.129725e-05 7.409651e-06 9.270435e-05 1.494213e-04 1.812196e-04 1.883346e-05 2.356310e-04 > Transition dipole moment: 20 -> 39 -8.584144e-05 -7.483556e-05 -4.987236e-06 1.139912e-04 -2.181872e-04 -1.902131e-04 -1.267629e-05 2.897367e-04 > Transition dipole moment: 20 -> 40 7.545368e-06 1.147903e-05 3.644207e-06 1.421200e-05 1.917842e-05 2.917680e-05 9.262652e-06 3.612331e-05 > Transition dipole moment: 20 -> 41 -2.752388e-05 -8.491720e-05 -1.443871e-05 9.042661e-05 -6.995875e-05 -2.158380e-04 -3.669954e-05 2.298416e-04 > Transition dipole moment: 20 -> 42 -1.160380e-04 -2.195661e-04 -3.260106e-05 2.504734e-04 -2.949393e-04 -5.580816e-04 -8.286365e-05 6.366401e-04 > Transition dipole moment: 20 -> 43 -3.285509e-05 1.205208e-05 1.552317e-06 3.503027e-05 -8.350933e-05 3.063334e-05 3.945597e-06 8.903807e-05 > Transition dipole moment: 20 -> 44 7.464592e-08 -3.627650e-07 -1.666127e-08 3.707399e-07 1.897310e-07 -9.220570e-07 -4.234872e-08 9.423271e-07 > Transition dipole moment: 20 -> 45 -2.411874e-07 -1.151893e-06 -9.953228e-08 1.181073e-06 -6.130373e-07 -2.927819e-06 -2.529859e-07 3.001990e-06 > Transition dipole moment: 20 -> 46 -1.715263e-05 -1.064143e-04 -1.645302e-05 1.090363e-04 -4.359766e-05 -2.704783e-04 -4.181941e-05 2.771428e-04 > Transition dipole moment: 20 -> 47 1.409634e-05 4.334594e-05 7.941550e-06 4.626711e-05 3.582932e-05 1.101744e-04 2.018541e-05 1.175993e-04 > Transition dipole moment: 20 -> 48 -1.937882e-06 -5.318979e-06 -4.059570e-07 5.675537e-06 -4.925604e-06 -1.351950e-05 -1.031840e-06 1.442578e-05 > Transition dipole moment: 20 -> 49 -7.173259e-06 -5.598180e-06 -3.063890e-07 9.104347e-06 -1.823261e-05 -1.422916e-05 -7.787632e-07 2.314095e-05 > Transition dipole moment: 21 -> 22 3.955583e-05 3.804915e-04 -5.289520e-06 3.825786e-04 1.005409e-04 9.671131e-04 -1.344462e-05 9.724181e-04 > Transition dipole moment: 21 -> 23 8.970996e-04 -2.855590e-03 -1.309119e-04 2.996050e-03 2.280200e-03 -7.258186e-03 -3.327450e-04 7.615202e-03 > Transition dipole moment: 21 -> 24 1.253597e-03 -3.722308e-03 -1.849293e-04 3.932084e-03 3.186328e-03 -9.461166e-03 -4.700436e-04 9.994363e-03 > Transition dipole moment: 21 -> 25 -6.940035e-04 4.171284e-03 1.505435e-04 4.231302e-03 -1.763981e-03 1.060235e-02 3.826435e-04 1.075490e-02 > Transition dipole moment: 21 -> 26 2.943822e-03 1.264045e-02 3.446090e-04 1.298329e-02 7.482451e-03 3.212884e-02 8.759089e-04 3.300025e-02 > Transition dipole moment: 21 -> 27 2.009505e-04 1.428608e-03 -4.954018e-05 1.443522e-03 5.107653e-04 3.631161e-03 -1.259186e-04 3.669069e-03 > Transition dipole moment: 21 -> 28 7.086150e-04 -4.795336e-03 -1.563863e-04 4.849932e-03 1.801120e-03 -1.218853e-02 -3.974945e-04 1.232730e-02 > Transition dipole moment: 21 -> 29 1.860025e-03 -4.375397e-03 -3.481878e-04 4.767077e-03 4.727712e-03 -1.112115e-02 -8.850054e-04 1.211670e-02 > Transition dipole moment: 21 -> 30 7.489639e-03 1.239830e-02 -1.385094e-03 1.455098e-02 1.903677e-02 3.151333e-02 -3.520557e-03 3.698490e-02 > Transition dipole moment: 21 -> 31 -6.212155e-04 2.439502e-03 1.285309e-04 2.520634e-03 -1.578973e-03 6.200596e-03 3.266929e-04 6.406814e-03 > Transition dipole moment: 21 -> 32 -9.732366e-04 -3.323976e-04 1.745984e-04 1.043150e-03 -2.473721e-03 -8.448707e-04 4.437850e-04 2.651424e-03 > Transition dipole moment: 21 -> 33 5.793959e-06 -1.006898e-03 -1.812286e-05 1.007077e-03 1.472678e-05 -2.559279e-03 -4.606371e-05 2.559736e-03 > Transition dipole moment: 21 -> 34 -6.311289e-04 -6.346377e-04 1.037652e-04 9.010305e-04 -1.604170e-03 -1.613089e-03 2.637449e-04 2.290192e-03 > Transition dipole moment: 21 -> 35 -1.854286e-03 -1.203801e-03 3.113322e-04 2.232587e-03 -4.713127e-03 -3.059758e-03 7.913278e-04 5.674670e-03 > Transition dipole moment: 21 -> 36 -1.548025e-03 3.587102e-03 2.343624e-04 3.913900e-03 -3.934688e-03 9.117507e-03 5.956899e-04 9.948143e-03 > Transition dipole moment: 21 -> 37 4.855053e-04 2.300412e-03 -7.148599e-05 2.352174e-03 1.234032e-03 5.847066e-03 -1.816993e-04 5.978631e-03 > Transition dipole moment: 21 -> 38 -5.259032e-04 -1.222397e-03 9.460792e-05 1.334084e-03 -1.336713e-03 -3.107025e-03 2.404694e-04 3.390904e-03 > Transition dipole moment: 21 -> 39 3.562360e-03 3.826941e-03 -6.328126e-04 5.266530e-03 9.054619e-03 9.727115e-03 -1.608449e-03 1.338619e-02 > Transition dipole moment: 21 -> 40 1.667782e-02 -5.475586e-02 -2.495780e-03 5.729383e-02 4.239081e-02 -1.391756e-01 -6.343642e-03 1.456264e-01 > Transition dipole moment: 21 -> 41 1.541287e-03 -2.878125e-03 -3.687399e-04 3.285595e-03 3.917561e-03 -7.315465e-03 -9.372436e-04 8.351152e-03 > Transition dipole moment: 21 -> 42 3.857306e-03 1.450833e-03 -5.924369e-04 4.163497e-03 9.804297e-03 3.687650e-03 -1.505825e-03 1.058256e-02 > Transition dipole moment: 21 -> 43 -2.239850e-04 -2.301438e-04 3.882689e-05 3.234856e-04 -5.693131e-04 -5.849672e-04 9.868814e-05 8.222186e-04 > Transition dipole moment: 21 -> 44 1.703489e-05 -4.447741e-04 -2.243592e-05 4.456653e-04 4.329838e-05 -1.130503e-03 -5.702643e-05 1.132768e-03 > Transition dipole moment: 21 -> 45 5.217769e-06 3.893317e-04 1.164186e-05 3.895406e-04 1.326225e-05 9.895826e-04 2.959066e-05 9.901137e-04 > Transition dipole moment: 21 -> 46 1.378322e-03 1.721138e-03 -2.298493e-04 2.216962e-03 3.503347e-03 4.374698e-03 -5.842188e-04 5.634956e-03 > Transition dipole moment: 21 -> 47 3.520950e-04 -1.289478e-03 -5.653138e-05 1.337879e-03 8.949364e-04 -3.277526e-03 -1.436885e-04 3.400549e-03 > Transition dipole moment: 21 -> 48 4.389201e-03 -1.415028e-02 -6.622761e-04 1.483018e-02 1.115624e-02 -3.596644e-02 -1.683338e-03 3.769456e-02 > Transition dipole moment: 21 -> 49 1.973625e-04 2.130114e-04 2.739720e-06 2.904020e-04 5.016454e-04 5.414211e-04 6.963676e-06 7.381283e-04 > Transition dipole moment: 22 -> 23 -1.301010e-06 7.863572e-06 5.870428e-07 7.992059e-06 -3.306838e-06 1.998721e-05 1.492114e-06 2.031379e-05 > Transition dipole moment: 22 -> 24 1.433385e-05 8.740409e-06 -5.423675e-07 1.679726e-05 3.643301e-05 2.221591e-05 -1.378561e-06 4.269439e-05 > Transition dipole moment: 22 -> 25 9.579330e-05 5.805221e-05 7.470980e-07 1.120133e-04 2.434823e-04 1.475540e-04 1.898934e-06 2.847094e-04 > Transition dipole moment: 22 -> 26 1.130012e-03 1.195710e-03 7.631534e-05 1.646959e-03 2.872205e-03 3.039193e-03 1.939743e-04 4.186154e-03 > Transition dipole moment: 22 -> 27 1.131811e-04 -1.040371e-04 -1.890486e-05 1.548905e-04 2.876778e-04 -2.644359e-04 -4.805137e-05 3.936925e-04 > Transition dipole moment: 22 -> 28 -5.738604e-05 4.103376e-05 9.487717e-06 7.118247e-05 -1.458608e-04 1.042974e-04 2.411538e-05 1.809278e-04 > Transition dipole moment: 22 -> 29 1.339595e-04 -6.634578e-05 -1.966196e-05 1.507763e-04 3.404911e-04 -1.686342e-04 -4.997573e-05 3.832352e-04 > Transition dipole moment: 22 -> 30 1.634451e-03 -1.234650e-03 -2.894790e-04 2.068716e-03 4.154360e-03 -3.138168e-03 -7.357823e-04 5.258154e-03 > Transition dipole moment: 22 -> 31 -7.524236e-06 7.748393e-06 1.917797e-06 1.096949e-05 -1.912470e-05 1.969446e-05 4.874556e-06 2.788166e-05 > Transition dipole moment: 22 -> 32 -1.658566e-04 1.108165e-04 2.697408e-05 2.012866e-04 -4.215655e-04 2.816675e-04 6.856128e-05 5.116197e-04 > Transition dipole moment: 22 -> 33 -9.005789e-06 2.312954e-06 6.555856e-07 9.321147e-06 -2.289044e-05 5.878943e-06 1.666333e-06 2.369200e-05 > Transition dipole moment: 22 -> 34 -1.098733e-04 8.513543e-05 1.852313e-05 1.402259e-04 -2.792702e-04 2.163927e-04 4.708112e-05 3.564187e-04 > Transition dipole moment: 22 -> 35 -3.576187e-04 2.879311e-04 5.487618e-05 4.623925e-04 -9.089763e-04 7.318480e-04 1.394814e-04 1.175285e-03 > Transition dipole moment: 22 -> 36 -5.146100e-05 2.747177e-05 9.118446e-06 5.904303e-05 -1.308008e-04 6.982629e-05 2.317678e-05 1.500724e-04 > Transition dipole moment: 22 -> 37 1.588596e-04 -9.520890e-05 -2.528268e-05 1.869233e-04 4.037809e-04 -2.419969e-04 -6.426218e-05 4.751118e-04 > Transition dipole moment: 22 -> 38 -1.326987e-04 7.636824e-05 2.041089e-05 1.544592e-04 -3.372864e-04 1.941087e-04 5.187931e-05 3.925962e-04 > Transition dipole moment: 22 -> 39 6.767509e-04 -4.904626e-04 -1.176333e-04 8.440278e-04 1.720130e-03 -1.246632e-03 -2.989942e-04 2.145305e-03 > Transition dipole moment: 22 -> 40 -5.055573e-05 1.142210e-04 9.874906e-06 1.252990e-04 -1.284999e-04 2.903210e-04 2.509951e-05 3.184784e-04 > Transition dipole moment: 22 -> 41 7.478412e-05 -3.787949e-04 -5.176820e-05 3.895615e-04 1.900823e-04 -9.628008e-04 -1.315817e-04 9.901669e-04 > Transition dipole moment: 22 -> 42 6.520985e-04 -4.538800e-04 -9.347107e-05 7.999852e-04 1.657469e-03 -1.153648e-03 -2.375798e-04 2.033360e-03 > Transition dipole moment: 22 -> 43 -3.805043e-05 3.355619e-05 7.244256e-06 5.124775e-05 -9.671457e-05 8.529133e-05 1.841307e-05 1.302588e-04 > Transition dipole moment: 22 -> 44 2.410300e-06 -8.695698e-07 -2.508457e-07 2.574611e-06 6.126374e-06 -2.210227e-06 -6.375864e-07 6.544010e-06 > Transition dipole moment: 22 -> 45 4.638259e-06 -6.465283e-06 -1.074617e-06 8.029204e-06 1.178928e-05 -1.643311e-05 -2.731406e-06 2.040821e-05 > Transition dipole moment: 22 -> 46 2.845400e-04 -2.394137e-04 -4.601879e-05 3.746995e-04 7.232288e-04 -6.085291e-04 -1.169681e-04 9.523912e-04 > Transition dipole moment: 22 -> 47 -1.412372e-05 4.357844e-05 1.949073e-06 4.585149e-05 -3.589892e-05 1.107654e-04 4.954049e-06 1.165429e-04 > Transition dipole moment: 22 -> 48 1.920120e-06 1.023930e-05 -4.111597e-07 1.042589e-05 4.880460e-06 2.602572e-05 -1.045064e-06 2.649998e-05 > Transition dipole moment: 22 -> 49 4.658916e-05 4.448225e-05 3.366084e-06 6.450234e-05 1.184179e-04 1.130626e-04 8.555734e-06 1.639486e-04 > Transition dipole moment: 23 -> 24 6.679595e-06 -2.656397e-05 -9.892430e-07 2.740876e-05 1.697784e-05 -6.751889e-05 -2.514405e-06 6.966613e-05 > Transition dipole moment: 23 -> 25 -7.739991e-07 6.248330e-05 4.931383e-06 6.268238e-05 -1.967310e-06 1.588167e-04 1.253433e-05 1.593227e-04 > Transition dipole moment: 23 -> 26 1.745958e-04 5.331776e-04 5.205336e-05 5.634462e-04 4.437782e-04 1.355203e-03 1.323065e-04 1.432138e-03 > Transition dipole moment: 23 -> 27 -1.420468e-05 2.751284e-05 1.363061e-06 3.099334e-05 -3.610469e-05 6.993067e-05 3.464557e-06 7.877722e-05 > Transition dipole moment: 23 -> 28 1.466212e-05 -4.846567e-05 -2.621500e-06 5.070277e-05 3.726740e-05 -1.231875e-04 -6.663191e-06 1.288736e-04 > Transition dipole moment: 23 -> 29 -4.253193e-06 -1.458872e-05 2.712425e-07 1.519848e-05 -1.081054e-05 -3.708083e-05 6.894297e-07 3.863070e-05 > Transition dipole moment: 23 -> 30 -1.736085e-04 3.048612e-04 2.173138e-05 3.515004e-04 -4.412688e-04 7.748802e-04 5.523567e-05 8.934251e-04 > Transition dipole moment: 23 -> 31 -2.223484e-07 1.973467e-05 1.034674e-06 1.976302e-05 -5.651533e-07 5.016053e-05 2.629880e-06 5.023260e-05 > Transition dipole moment: 23 -> 32 1.367523e-05 -2.885702e-05 -2.244612e-06 3.201215e-05 3.475898e-05 -7.334724e-05 -5.705237e-06 8.136678e-05 > Transition dipole moment: 23 -> 33 -1.169265e-05 -5.868317e-06 6.578744e-07 1.309916e-05 -2.971975e-05 -1.491578e-05 1.672150e-06 3.329474e-05 > Transition dipole moment: 23 -> 34 1.087614e-05 -2.405532e-05 -1.563640e-06 2.644606e-05 2.764440e-05 -6.114255e-05 -3.974376e-06 6.721919e-05 > Transition dipole moment: 23 -> 35 4.268005e-05 -9.804069e-05 -5.805411e-06 1.070853e-04 1.084819e-04 -2.491946e-04 -1.475589e-05 2.721838e-04 > Transition dipole moment: 23 -> 36 -1.036154e-05 2.048334e-05 5.123101e-07 2.296064e-05 -2.633640e-05 5.206347e-05 1.302163e-06 5.836015e-05 > Transition dipole moment: 23 -> 37 6.873368e-06 6.203559e-05 5.328800e-06 6.264227e-05 1.747036e-05 1.576788e-04 1.354446e-05 1.592208e-04 > Transition dipole moment: 23 -> 38 2.216832e-05 -1.889694e-05 -5.816800e-07 2.913532e-05 5.634626e-05 -4.803123e-05 -1.478483e-06 7.405461e-05 > Transition dipole moment: 23 -> 39 -6.326005e-05 1.270094e-04 9.423505e-06 1.422041e-04 -1.607910e-04 3.228257e-04 2.395217e-05 3.614469e-04 > Transition dipole moment: 23 -> 40 1.418528e-04 -4.584193e-04 -2.108285e-05 4.803280e-04 3.605540e-04 -1.165186e-03 -5.358726e-05 1.220872e-03 > Transition dipole moment: 23 -> 41 -4.223500e-05 -3.108470e-05 -4.466906e-06 5.263085e-05 -1.073507e-04 -7.900944e-05 -1.135374e-05 1.337743e-04 > Transition dipole moment: 23 -> 42 -4.380586e-05 1.897146e-04 1.235877e-05 1.950982e-04 -1.113434e-04 4.822065e-04 3.141288e-05 4.958903e-04 > Transition dipole moment: 23 -> 43 3.375984e-06 -1.079990e-05 -7.098512e-07 1.133751e-05 8.580898e-06 -2.745062e-05 -1.804262e-06 2.881707e-05 > Transition dipole moment: 23 -> 44 3.258251e-08 -3.386808e-06 -1.513669e-07 3.390345e-06 8.281648e-08 -8.608409e-06 -3.847365e-07 8.617400e-06 > Transition dipole moment: 23 -> 45 3.628457e-07 3.880807e-06 1.728898e-07 3.901565e-06 9.222618e-07 9.864029e-06 4.394420e-07 9.916791e-06 > Transition dipole moment: 23 -> 46 -2.724099e-05 8.937974e-05 5.309836e-06 9.358955e-05 -6.923971e-05 2.271807e-04 1.349626e-05 2.378810e-04 > Transition dipole moment: 23 -> 47 6.363963e-06 -3.104820e-05 -1.163826e-06 3.171506e-05 1.617558e-05 -7.891666e-05 -2.958151e-06 8.061166e-05 > Transition dipole moment: 23 -> 48 3.427723e-05 -1.137936e-04 -5.236630e-06 1.189594e-04 8.712404e-05 -2.892346e-04 -1.331019e-05 3.023647e-04 > Transition dipole moment: 23 -> 49 7.281544e-06 2.319164e-05 2.125909e-06 2.440067e-05 1.850784e-05 5.894728e-05 5.403523e-06 6.202032e-05 > Transition dipole moment: 24 -> 25 9.091185e-05 1.802292e-04 1.257425e-05 2.022515e-04 2.310749e-04 4.580971e-04 3.196056e-05 5.140720e-04 > Transition dipole moment: 24 -> 26 1.409412e-03 2.388174e-03 2.097984e-04 2.780977e-03 3.582370e-03 6.070133e-03 5.332543e-04 7.068539e-03 > Transition dipole moment: 24 -> 27 3.457038e-05 -7.220659e-05 -1.411394e-05 8.129026e-05 8.786917e-05 -1.835309e-04 -3.587406e-05 2.066193e-04 > Transition dipole moment: 24 -> 28 1.637198e-05 -3.424401e-05 3.115139e-06 3.808409e-05 4.161343e-05 -8.703960e-05 7.917895e-06 9.680012e-05 > Transition dipole moment: 24 -> 29 9.602630e-05 -7.684754e-05 -1.343889e-05 1.237223e-04 2.440746e-04 -1.953270e-04 -3.415825e-05 3.144707e-04 > Transition dipole moment: 24 -> 30 7.587670e-04 -7.210831e-04 -1.887455e-04 1.063632e-03 1.928594e-03 -1.832811e-03 -4.797434e-04 2.703483e-03 > Transition dipole moment: 24 -> 31 -8.531764e-06 3.732627e-05 3.001069e-06 3.840635e-05 -2.168559e-05 9.487394e-05 7.627957e-06 9.761923e-05 > Transition dipole moment: 24 -> 32 -8.654738e-05 6.109174e-05 1.686124e-05 1.072705e-04 -2.199816e-04 1.552797e-04 4.285700e-05 2.726544e-04 > Transition dipole moment: 24 -> 33 -3.043673e-07 -1.345379e-05 -5.275111e-07 1.346757e-05 -7.736247e-07 -3.419614e-05 -1.340800e-06 3.423115e-05 > Transition dipole moment: 24 -> 34 -6.010707e-05 5.003721e-05 1.286407e-05 7.925949e-05 -1.527770e-04 1.271819e-04 3.269720e-05 2.014576e-04 > Transition dipole moment: 24 -> 35 -1.658431e-04 1.515130e-04 3.485476e-05 2.273213e-04 -4.215312e-04 3.851077e-04 8.859198e-05 5.777933e-04 > Transition dipole moment: 24 -> 36 -7.540926e-05 1.044618e-04 9.929440e-06 1.292185e-04 -1.916713e-04 2.655155e-04 2.523813e-05 3.284407e-04 > Transition dipole moment: 24 -> 37 7.469332e-05 -3.013033e-05 -1.481441e-05 8.189259e-05 1.898515e-04 -7.658368e-05 -3.765447e-05 2.081502e-04 > Transition dipole moment: 24 -> 38 -6.811455e-05 2.441327e-05 1.166846e-05 7.329224e-05 -1.731299e-04 6.205236e-05 2.965828e-05 1.862903e-04 > Transition dipole moment: 24 -> 39 3.360375e-04 -2.715305e-04 -7.454315e-05 4.384138e-04 8.541222e-04 -6.901618e-04 -1.894698e-04 1.114337e-03 > Transition dipole moment: 24 -> 40 1.746658e-04 -5.401289e-04 -2.105972e-05 5.680589e-04 4.439562e-04 -1.372871e-03 -5.352847e-05 1.443862e-03 > Transition dipole moment: 24 -> 41 -8.620433e-05 -4.967079e-04 -5.919347e-05 5.075961e-04 -2.191096e-04 -1.262506e-03 -1.504548e-04 1.290181e-03 > Transition dipole moment: 24 -> 42 3.549088e-04 -2.012259e-04 -5.525469e-05 4.117101e-04 9.020883e-04 -5.114654e-04 -1.404434e-04 1.046463e-03 > Transition dipole moment: 24 -> 43 -1.920406e-05 1.823925e-05 4.622307e-06 2.688553e-05 -4.881186e-05 4.635956e-05 1.174874e-05 6.833622e-05 > Transition dipole moment: 24 -> 44 1.241814e-05 -6.153087e-06 -4.294250e-07 1.386561e-05 3.156377e-05 -1.563959e-05 -1.091490e-06 3.524287e-05 > Transition dipole moment: 24 -> 45 1.223579e-06 -1.399013e-06 -6.855541e-07 1.981001e-06 3.110027e-06 -3.555937e-06 -1.742505e-06 5.035204e-06 > Transition dipole moment: 24 -> 46 1.354511e-04 -1.278428e-04 -2.972205e-05 1.886112e-04 3.442825e-04 -3.249441e-04 -7.554593e-05 4.794020e-04 > Transition dipole moment: 24 -> 47 6.466655e-06 1.943467e-05 2.025853e-06 2.058223e-05 1.643660e-05 4.939802e-05 5.149206e-06 5.231482e-05 > Transition dipole moment: 24 -> 48 5.067898e-05 -1.560543e-04 -7.888514e-06 1.642666e-04 1.288131e-04 -3.966505e-04 -2.005061e-05 4.175242e-04 > Transition dipole moment: 24 -> 49 5.730441e-05 9.124429e-05 8.469493e-06 1.080789e-04 1.456533e-04 2.319199e-04 2.152731e-05 2.747092e-04 > Transition dipole moment: 25 -> 26 1.125826e-02 2.001036e-02 1.933340e-03 2.304128e-02 2.861564e-02 5.086127e-02 4.914062e-03 5.856511e-02 > Transition dipole moment: 25 -> 27 3.919362e-05 -6.291141e-04 -8.846245e-05 6.365110e-04 9.962027e-05 -1.599049e-03 -2.248492e-04 1.617850e-03 > Transition dipole moment: 25 -> 28 -1.287346e-04 1.403913e-04 2.638484e-05 1.922979e-04 -3.272109e-04 3.568392e-04 6.706360e-05 4.887727e-04 > Transition dipole moment: 25 -> 29 2.633832e-04 -5.428043e-05 -4.223674e-05 2.722150e-04 6.694533e-04 -1.379671e-04 -1.073551e-04 6.919016e-04 > Transition dipole moment: 25 -> 30 2.447381e-03 -5.546202e-03 -1.000420e-03 6.144173e-03 6.220624e-03 -1.409704e-02 -2.542813e-03 1.561693e-02 > Transition dipole moment: 25 -> 31 1.475030e-04 5.789451e-05 1.123348e-05 1.588556e-04 3.749154e-04 1.471532e-04 2.855267e-05 4.037708e-04 > Transition dipole moment: 25 -> 32 -3.039384e-04 3.585514e-04 7.932612e-05 4.766868e-04 -7.725345e-04 9.113470e-04 2.016269e-04 1.211617e-03 > Transition dipole moment: 25 -> 33 -1.001297e-05 -1.082507e-05 -2.211317e-06 1.491079e-05 -2.545044e-05 -2.751459e-05 -5.620609e-06 3.789946e-05 > Transition dipole moment: 25 -> 34 -1.897182e-04 3.463582e-04 6.530297e-05 4.002768e-04 -4.822157e-04 8.803549e-04 1.659836e-04 1.017402e-03 > Transition dipole moment: 25 -> 35 -5.212152e-04 9.246538e-04 1.753776e-04 1.075829e-03 -1.324797e-03 2.350236e-03 4.457655e-04 2.734484e-03 > Transition dipole moment: 25 -> 36 -7.261456e-05 8.308425e-05 2.777601e-05 1.137865e-04 -1.845678e-04 2.111791e-04 7.059958e-05 2.892166e-04 > Transition dipole moment: 25 -> 37 3.064302e-04 -3.695848e-04 -7.806603e-05 4.864018e-04 7.788680e-04 -9.393911e-04 -1.984241e-04 1.236310e-03 > Transition dipole moment: 25 -> 38 -2.942902e-04 1.967686e-04 5.366743e-05 3.580570e-04 -7.480113e-04 5.001359e-04 1.364090e-04 9.100902e-04 > Transition dipole moment: 25 -> 39 1.165910e-03 -1.901612e-03 -3.751474e-04 2.261904e-03 2.963447e-03 -4.833417e-03 -9.535298e-04 5.749188e-03 > Transition dipole moment: 25 -> 40 -1.553226e-04 9.234482e-04 6.645059e-05 9.387744e-04 -3.947908e-04 2.347172e-03 1.689006e-04 2.386127e-03 > Transition dipole moment: 25 -> 41 -1.332271e-03 -3.729244e-03 -4.263972e-04 3.982966e-03 -3.386295e-03 -9.478794e-03 -1.083794e-03 1.012369e-02 > Transition dipole moment: 25 -> 42 1.327697e-03 -8.923864e-04 -2.404868e-04 1.617704e-03 3.374669e-03 -2.268220e-03 -6.112565e-04 4.111794e-03 > Transition dipole moment: 25 -> 43 -6.169724e-05 1.197803e-04 2.326476e-05 1.367301e-04 -1.568188e-04 3.044512e-04 5.913312e-05 3.475333e-04 > Transition dipole moment: 25 -> 44 1.935800e-06 -1.860436e-06 -8.806377e-07 2.825609e-06 4.920314e-06 -4.728759e-06 -2.238358e-06 7.181984e-06 > Transition dipole moment: 25 -> 45 1.416336e-05 -4.514373e-05 -5.685370e-06 4.765376e-05 3.599967e-05 -1.147439e-04 -1.445077e-05 1.211238e-04 > Transition dipole moment: 25 -> 46 4.083567e-04 -8.257074e-04 -1.524977e-04 9.337042e-04 1.037940e-03 -2.098739e-03 -3.876105e-04 2.373240e-03 > Transition dipole moment: 25 -> 47 8.094544e-05 2.205711e-04 2.152426e-05 2.359387e-04 2.057428e-04 5.606359e-04 5.470922e-05 5.996965e-04 > Transition dipole moment: 25 -> 48 -4.768413e-05 1.322580e-04 2.528311e-06 1.406142e-04 -1.212010e-04 3.361664e-04 6.426328e-06 3.574056e-04 > Transition dipole moment: 25 -> 49 4.410288e-04 8.077579e-04 7.870632e-05 9.236742e-04 1.120984e-03 2.053116e-03 2.000515e-04 2.347746e-03 > Transition dipole moment: 26 -> 27 -1.534136e-03 -8.757311e-03 -1.106671e-03 8.959285e-03 -3.899387e-03 -2.225887e-02 -2.812879e-03 2.277224e-02 > Transition dipole moment: 26 -> 28 -1.063045e-03 8.997707e-04 2.141150e-04 1.409077e-03 -2.701992e-03 2.286990e-03 5.442261e-04 3.581517e-03 > Transition dipole moment: 26 -> 29 2.832138e-03 -2.775129e-04 -3.241587e-04 2.864105e-03 7.198579e-03 -7.053677e-04 -8.239293e-04 7.279831e-03 > Transition dipole moment: 26 -> 30 9.887403e-03 -6.977564e-02 -1.088670e-02 7.130863e-02 2.513128e-02 -1.773520e-01 -2.767125e-02 1.812485e-01 > Transition dipole moment: 26 -> 31 1.833610e-03 1.227057e-03 1.650134e-04 2.212470e-03 4.660572e-03 3.118868e-03 4.194222e-04 5.623538e-03 > Transition dipole moment: 26 -> 32 -2.145291e-03 3.997422e-03 7.729835e-04 4.602082e-03 -5.452788e-03 1.016043e-02 1.964729e-03 1.169733e-02 > Transition dipole moment: 26 -> 33 -5.397265e-04 -4.259853e-04 -7.221277e-05 6.913630e-04 -1.371848e-03 -1.082747e-03 -1.835466e-04 1.757270e-03 > Transition dipole moment: 26 -> 34 -1.120495e-03 4.273463e-03 7.009635e-04 4.473180e-03 -2.848014e-03 1.086206e-02 1.781672e-03 1.136969e-02 > Transition dipole moment: 26 -> 35 -3.313907e-03 1.103552e-02 1.814954e-03 1.166442e-02 -8.423113e-03 2.804950e-02 4.613154e-03 2.964801e-02 > Transition dipole moment: 26 -> 36 -7.168193e-04 1.604348e-03 3.028358e-04 1.783108e-03 -1.821973e-03 4.077847e-03 7.697319e-04 4.532208e-03 > Transition dipole moment: 26 -> 37 2.378539e-03 -3.747969e-03 -7.389543e-04 4.500086e-03 6.045645e-03 -9.526390e-03 -1.878235e-03 1.143808e-02 > Transition dipole moment: 26 -> 38 -2.794639e-03 1.348790e-03 4.290111e-04 3.132618e-03 -7.103266e-03 3.428283e-03 1.090438e-03 7.962321e-03 > Transition dipole moment: 26 -> 39 7.029002e-03 -2.275032e-02 -3.884572e-03 2.412621e-02 1.786594e-02 -5.782557e-02 -9.873600e-03 6.132272e-02 > Transition dipole moment: 26 -> 40 6.614772e-04 5.674602e-03 5.610315e-04 5.740506e-03 1.681308e-03 1.442340e-02 1.426000e-03 1.459091e-02 > Transition dipole moment: 26 -> 41 -2.378091e-02 -5.815491e-02 -6.318632e-03 6.314626e-02 -6.044505e-02 -1.478151e-01 -1.606036e-02 1.605018e-01 > Transition dipole moment: 26 -> 42 1.250242e-02 -7.406387e-03 -2.023507e-03 1.467173e-02 3.177800e-02 -1.882516e-02 -5.143242e-03 3.729184e-02 > Transition dipole moment: 26 -> 43 -4.397887e-04 1.422741e-03 2.397972e-04 1.508346e-03 -1.117832e-03 3.616247e-03 6.095038e-04 3.833835e-03 > Transition dipole moment: 26 -> 44 3.449459e-06 -8.408301e-05 -1.266591e-05 8.510157e-05 8.767653e-06 -2.137177e-04 -3.219354e-05 2.163067e-04 > Transition dipole moment: 26 -> 45 -5.983467e-05 -6.002225e-04 -7.193931e-05 6.074722e-04 -1.520846e-04 -1.525614e-03 -1.828515e-04 1.544041e-03 > Transition dipole moment: 26 -> 46 2.595695e-03 -9.873199e-03 -1.591619e-03 1.033203e-02 6.597599e-03 -2.509517e-02 -4.045492e-03 2.626142e-02 > Transition dipole moment: 26 -> 47 1.149131e-03 3.097059e-03 3.095992e-04 3.317851e-03 2.920801e-03 7.871942e-03 7.869228e-04 8.433137e-03 > Transition dipole moment: 26 -> 48 -1.478124e-04 -5.799301e-05 -4.235066e-05 1.643328e-04 -3.757017e-04 -1.474036e-04 -1.076447e-04 4.176924e-04 > Transition dipole moment: 26 -> 49 6.874362e-03 1.315261e-02 1.312497e-03 1.489868e-02 1.747289e-02 3.343060e-02 3.336037e-03 3.786867e-02 > Transition dipole moment: 27 -> 28 -4.742294e-04 1.450026e-04 3.779205e-05 4.973405e-04 -1.205371e-03 3.685598e-04 9.605783e-05 1.264114e-03 > Transition dipole moment: 27 -> 29 9.805866e-04 -2.722237e-04 -8.383919e-05 1.021119e-03 2.492403e-03 -6.919237e-04 -2.130980e-04 2.595427e-03 > Transition dipole moment: 27 -> 30 1.356895e-02 -2.467238e-03 -9.703093e-04 1.382552e-02 3.448883e-02 -6.271096e-03 -2.466281e-03 3.514099e-02 > Transition dipole moment: 27 -> 31 -2.561218e-04 -2.454880e-05 5.210535e-07 2.572961e-04 -6.509968e-04 -6.239685e-05 1.324386e-06 6.539816e-04 > Transition dipole moment: 27 -> 32 -1.302092e-03 3.020037e-04 9.792109e-05 1.340239e-03 -3.309590e-03 7.676169e-04 2.488906e-04 3.406547e-03 > Transition dipole moment: 27 -> 33 -5.272636e-05 8.064012e-06 -1.366737e-06 5.335696e-05 -1.340171e-04 2.049668e-05 -3.473900e-06 1.356199e-04 > Transition dipole moment: 27 -> 34 -5.332919e-04 2.243697e-04 5.788085e-05 5.814570e-04 -1.355493e-03 5.702911e-04 1.471185e-04 1.477917e-03 > Transition dipole moment: 27 -> 35 -9.368978e-04 1.195327e-03 1.537222e-04 1.526504e-03 -2.381357e-03 3.038218e-03 3.907230e-04 3.879987e-03 > Transition dipole moment: 27 -> 36 -8.315640e-04 -1.610210e-04 1.216806e-05 8.470977e-04 -2.113625e-03 -4.092746e-04 3.092813e-05 2.153108e-03 > Transition dipole moment: 27 -> 37 1.668676e-03 4.883147e-04 -2.487243e-05 1.738836e-03 4.241353e-03 1.241172e-03 -6.321944e-05 4.419681e-03 > Transition dipole moment: 27 -> 38 -1.238271e-03 -2.372326e-04 3.252668e-05 1.261210e-03 -3.147371e-03 -6.029852e-04 8.267460e-05 3.205677e-03 > Transition dipole moment: 27 -> 39 4.075230e-03 -8.849492e-04 -3.648792e-04 4.186140e-03 1.035820e-02 -2.249317e-03 -9.274306e-04 1.064011e-02 > Transition dipole moment: 27 -> 40 -4.901393e-04 2.376979e-04 1.153852e-05 5.448578e-04 -1.245810e-03 6.041679e-04 2.932799e-05 1.384891e-03 > Transition dipole moment: 27 -> 41 2.315216e-03 1.102150e-03 7.579410e-05 2.565288e-03 5.884693e-03 2.801386e-03 1.926494e-04 6.520314e-03 > Transition dipole moment: 27 -> 42 5.437049e-03 -8.482508e-04 -2.343836e-04 5.507809e-03 1.381960e-02 -2.156039e-03 -5.957438e-04 1.399946e-02 > Transition dipole moment: 27 -> 43 3.634270e-04 2.790494e-05 1.713212e-05 3.648991e-04 9.237394e-04 7.092729e-05 4.354550e-05 9.274812e-04 > Transition dipole moment: 27 -> 44 8.309410e-06 1.462783e-06 -5.037291e-07 8.452205e-06 2.112042e-05 3.718024e-06 -1.280352e-06 2.148337e-05 > Transition dipole moment: 27 -> 45 4.077045e-05 1.418278e-06 -1.386081e-06 4.081865e-05 1.036282e-04 3.604904e-06 -3.523068e-06 1.037507e-04 > Transition dipole moment: 27 -> 46 1.894002e-03 -2.397940e-04 -8.075192e-05 1.910828e-03 4.814074e-03 -6.094957e-04 -2.052510e-04 4.856842e-03 > Transition dipole moment: 27 -> 47 -6.199037e-04 -9.860924e-05 -3.328283e-05 6.285795e-04 -1.575638e-03 -2.506397e-04 -8.459652e-05 1.597690e-03 > Transition dipole moment: 27 -> 48 6.529138e-05 7.182479e-05 2.233581e-06 9.709147e-05 1.659542e-04 1.825604e-04 5.677199e-06 2.467819e-04 > Transition dipole moment: 27 -> 49 3.628427e-05 -3.280652e-04 -3.646016e-05 3.320733e-04 9.222544e-05 -8.338588e-04 -9.267251e-05 8.440464e-04 > Transition dipole moment: 28 -> 29 -4.314345e-04 1.054275e-04 4.951675e-05 4.468809e-04 -1.096597e-03 2.679700e-04 1.258590e-04 1.135858e-03 > Transition dipole moment: 28 -> 30 -5.573832e-03 2.375234e-03 6.850210e-04 6.097425e-03 -1.416727e-02 6.037243e-03 1.741150e-03 1.549811e-02 > Transition dipole moment: 28 -> 31 1.003052e-03 1.598583e-05 6.305997e-06 1.003199e-03 2.549504e-03 4.063193e-05 1.602825e-05 2.549878e-03 > Transition dipole moment: 28 -> 32 5.641269e-04 -2.222665e-04 -6.550162e-05 6.098623e-04 1.433868e-03 -5.649453e-04 -1.664886e-04 1.550116e-03 > Transition dipole moment: 28 -> 33 -3.007732e-05 -2.761679e-05 -5.164271e-06 4.115826e-05 -7.644894e-05 -7.019489e-05 -1.312627e-05 1.046139e-04 > Transition dipole moment: 28 -> 34 2.859529e-04 -1.995083e-04 -4.591642e-05 3.516830e-04 7.268199e-04 -5.070995e-04 -1.167079e-04 8.938892e-04 > Transition dipole moment: 28 -> 35 2.407836e-04 -8.852473e-04 -1.344666e-04 9.272113e-04 6.120110e-04 -2.250075e-03 -3.417801e-04 2.356737e-03 > Transition dipole moment: 28 -> 36 4.741667e-04 1.303038e-04 -1.137481e-05 4.918766e-04 1.205212e-03 3.311994e-04 -2.891188e-05 1.250226e-03 > Transition dipole moment: 28 -> 37 -7.251993e-04 -2.315051e-04 2.749572e-05 7.617511e-04 -1.843273e-03 -5.884274e-04 6.988716e-05 1.936178e-03 > Transition dipole moment: 28 -> 38 9.477839e-04 -1.020095e-04 -4.969082e-05 9.545519e-04 2.409027e-03 -2.592824e-04 -1.263015e-04 2.426230e-03 > Transition dipole moment: 28 -> 39 -2.515835e-03 8.794151e-04 2.776042e-04 2.679526e-03 -6.394617e-03 2.235251e-03 7.055996e-04 6.810678e-03 > Transition dipole moment: 28 -> 40 4.655731e-04 -8.175697e-04 -4.537344e-05 9.419327e-04 1.183369e-03 -2.078055e-03 -1.153278e-04 2.394155e-03 > Transition dipole moment: 28 -> 41 -8.179309e-04 1.120828e-04 5.077979e-05 8.271349e-04 -2.078973e-03 2.848860e-04 1.290694e-04 2.102368e-03 > Transition dipole moment: 28 -> 42 -2.640266e-03 6.565644e-04 2.005715e-04 2.728060e-03 -6.710889e-03 1.668821e-03 5.098021e-04 6.934039e-03 > Transition dipole moment: 28 -> 43 1.512728e-04 -5.360090e-05 -1.583684e-05 1.612678e-04 3.844971e-04 -1.362399e-04 -4.025325e-05 4.099020e-04 > Transition dipole moment: 28 -> 44 1.966642e-04 -1.085347e-05 1.231881e-07 1.969635e-04 4.998706e-04 -2.758679e-05 3.131131e-07 5.006313e-04 > Transition dipole moment: 28 -> 45 3.036843e-05 1.053349e-05 1.933431e-06 3.220146e-05 7.718885e-05 2.677347e-05 4.914292e-06 8.184796e-05 > Transition dipole moment: 28 -> 46 -1.121525e-03 3.376022e-04 9.261285e-05 1.174892e-03 -2.850633e-03 8.580993e-04 2.353984e-04 2.986278e-03 > Transition dipole moment: 28 -> 47 1.704685e-04 -6.178999e-06 6.742095e-06 1.707136e-04 4.332878e-04 -1.570545e-05 1.713670e-05 4.339109e-04 > Transition dipole moment: 28 -> 48 4.800066e-05 -1.961247e-04 -7.319613e-06 2.020459e-04 1.220055e-04 -4.984994e-04 -1.860460e-05 5.135496e-04 > Transition dipole moment: 28 -> 49 -7.613478e-05 2.368632e-05 5.621638e-06 7.993215e-05 -1.935153e-04 6.020463e-05 1.428878e-05 2.031673e-04 > Transition dipole moment: 29 -> 30 1.197302e-02 -4.671397e-03 -1.513825e-03 1.294090e-02 3.043239e-02 -1.187351e-02 -3.847760e-03 3.289249e-02 > Transition dipole moment: 29 -> 31 6.664263e-06 5.277782e-05 1.050778e-05 5.422475e-05 1.693887e-05 1.341479e-04 2.670811e-05 1.378256e-04 > Transition dipole moment: 29 -> 32 -1.184356e-03 4.634912e-04 1.458413e-04 1.280154e-03 -3.010334e-03 1.178077e-03 3.706916e-04 3.253827e-03 > Transition dipole moment: 29 -> 33 -3.259679e-05 -1.362005e-05 -8.802235e-07 3.533881e-05 -8.285280e-05 -3.461871e-05 -2.237305e-06 8.982231e-05 > Transition dipole moment: 29 -> 34 -6.162146e-04 4.065165e-04 1.014526e-04 7.451636e-04 -1.566262e-03 1.033262e-03 2.578668e-04 1.894017e-03 > Transition dipole moment: 29 -> 35 -5.235253e-04 1.878404e-03 2.997233e-04 1.972895e-03 -1.330669e-03 4.774429e-03 7.618209e-04 5.014601e-03 > Transition dipole moment: 29 -> 36 -1.093288e-03 -1.273853e-04 3.371036e-05 1.101200e-03 -2.778860e-03 -3.237811e-04 8.568321e-05 2.798971e-03 > Transition dipole moment: 29 -> 37 1.576054e-03 5.779886e-04 -6.171845e-05 1.679830e-03 4.005932e-03 1.469101e-03 -1.568727e-04 4.269702e-03 > Transition dipole moment: 29 -> 38 -2.030798e-03 1.491958e-04 1.070599e-04 2.039083e-03 -5.161774e-03 3.792180e-04 2.721191e-04 5.182834e-03 > Transition dipole moment: 29 -> 39 5.444210e-03 -1.742757e-03 -6.145628e-04 5.749288e-03 1.383780e-02 -4.429648e-03 -1.562063e-03 1.461323e-02 > Transition dipole moment: 29 -> 40 -1.276786e-04 -5.433472e-04 -7.089699e-06 5.581920e-04 -3.245267e-04 -1.381051e-03 -1.802022e-05 1.418783e-03 > Transition dipole moment: 29 -> 41 1.707440e-03 -5.441971e-04 -1.407902e-04 1.797589e-03 4.339881e-03 -1.383211e-03 -3.578531e-04 4.569015e-03 > Transition dipole moment: 29 -> 42 5.758169e-03 -1.334602e-03 -4.459795e-04 5.927611e-03 1.463581e-02 -3.392221e-03 -1.133567e-03 1.506649e-02 > Transition dipole moment: 29 -> 43 -3.320854e-04 1.072040e-04 3.521981e-05 3.507333e-04 -8.440771e-04 2.724854e-04 8.951986e-05 8.914753e-04 > Transition dipole moment: 29 -> 44 5.513029e-05 -1.066516e-05 -1.544772e-06 5.617366e-05 1.401272e-04 -2.710814e-05 -3.926420e-06 1.427792e-04 > Transition dipole moment: 29 -> 45 -1.776175e-04 -5.386226e-06 -3.475535e-06 1.777331e-04 -4.514586e-04 -1.369042e-05 -8.833930e-06 4.517525e-04 > Transition dipole moment: 29 -> 46 2.421622e-03 -6.688480e-04 -2.064807e-04 2.520763e-03 6.155151e-03 -1.700042e-03 -5.248218e-04 6.407142e-03 > Transition dipole moment: 29 -> 47 -3.372847e-04 -2.835332e-05 -1.558414e-05 3.388329e-04 -8.572923e-04 -7.206697e-05 -3.961095e-05 8.612275e-04 > Transition dipole moment: 29 -> 48 1.418478e-04 -1.780315e-04 -1.231274e-05 2.279641e-04 3.605413e-04 -4.525109e-04 -3.129586e-05 5.794270e-04 > Transition dipole moment: 29 -> 49 1.948415e-04 2.437151e-06 -7.202237e-06 1.949898e-04 4.952379e-04 6.194621e-06 -1.830626e-05 4.956149e-04 > Transition dipole moment: 30 -> 31 -6.935049e-03 3.543074e-05 2.995398e-05 6.935205e-03 -1.762714e-02 9.005598e-05 7.613543e-05 1.762754e-02 > Transition dipole moment: 30 -> 32 -1.606789e-02 5.811950e-03 1.869375e-03 1.718867e-02 -4.084051e-02 1.477251e-02 4.751478e-03 4.368926e-02 > Transition dipole moment: 30 -> 33 -1.800263e-04 1.769411e-04 3.053668e-05 2.542639e-04 -4.575813e-04 4.497396e-04 7.761650e-05 6.462744e-04 > Transition dipole moment: 30 -> 34 -7.870932e-03 5.017348e-03 1.261007e-03 9.418890e-03 -2.000592e-02 1.275283e-02 3.205162e-03 2.394044e-02 > Transition dipole moment: 30 -> 35 -4.361324e-03 2.476468e-02 3.820625e-03 2.543438e-02 -1.108538e-02 6.294555e-02 9.711063e-03 6.464776e-02 > Transition dipole moment: 30 -> 36 -1.491491e-02 -3.025226e-03 3.601476e-04 1.522289e-02 -3.790994e-02 -7.689358e-03 9.154042e-04 3.869273e-02 > Transition dipole moment: 30 -> 37 2.110896e-02 8.553336e-03 -6.982837e-04 2.278674e-02 5.365364e-02 2.174042e-02 -1.774860e-03 5.791813e-02 > Transition dipole moment: 30 -> 38 -2.807712e-02 2.333496e-03 1.432164e-03 2.821030e-02 -7.136494e-02 5.931157e-03 3.640198e-03 7.170345e-02 > Transition dipole moment: 30 -> 39 7.382320e-02 -2.078546e-02 -7.755377e-03 7.708467e-02 1.876399e-01 -5.283137e-02 -1.971221e-02 1.959297e-01 > Transition dipole moment: 30 -> 40 -6.268475e-03 3.242255e-03 3.426069e-04 7.065648e-03 -1.593288e-02 8.240991e-03 8.708202e-04 1.795909e-02 > Transition dipole moment: 30 -> 41 2.827849e-02 4.255157e-03 -6.914644e-04 2.860520e-02 7.187677e-02 1.081553e-02 -1.757527e-03 7.270719e-02 > Transition dipole moment: 30 -> 42 7.575390e-02 -1.750502e-02 -5.787982e-03 7.796525e-02 1.925472e-01 -4.449334e-02 -1.471159e-02 1.981679e-01 > Transition dipole moment: 30 -> 43 -4.473431e-03 1.273956e-03 4.411055e-04 4.672164e-03 -1.137033e-02 3.238074e-03 1.121179e-03 1.187546e-02 > Transition dipole moment: 30 -> 44 1.679745e-04 -1.597124e-05 -1.427674e-05 1.693350e-04 4.269487e-04 -4.059486e-05 -3.628787e-05 4.304067e-04 > Transition dipole moment: 30 -> 45 6.400019e-04 -1.089326e-04 -4.647989e-05 6.508679e-04 1.626723e-03 -2.768791e-04 -1.181401e-04 1.654342e-03 > Transition dipole moment: 30 -> 46 3.237223e-02 -7.814266e-03 -2.558536e-03 3.340015e-02 8.228202e-02 -1.986189e-02 -6.503150e-03 8.489474e-02 > Transition dipole moment: 30 -> 47 -4.761180e-03 -7.217105e-04 -2.572167e-04 4.822433e-03 -1.210171e-02 -1.834405e-03 -6.537797e-04 1.225740e-02 > Transition dipole moment: 30 -> 48 7.243936e-04 6.112333e-04 -2.013226e-05 9.480282e-04 1.841225e-03 1.553600e-03 -5.117111e-05 2.409648e-03 > Transition dipole moment: 30 -> 49 1.050268e-03 -2.550301e-03 -3.572288e-04 2.781134e-03 2.669514e-03 -6.482219e-03 -9.079851e-04 7.068939e-03 > Transition dipole moment: 31 -> 32 -1.490255e-02 1.161809e-04 -1.310014e-04 1.490358e-02 -3.787852e-02 2.953025e-04 -3.329724e-04 3.788114e-02 > Transition dipole moment: 31 -> 33 5.003151e-04 -1.953087e-04 -6.304107e-05 5.407725e-04 1.271674e-03 -4.964254e-04 -1.602344e-04 1.374507e-03 > Transition dipole moment: 31 -> 34 -2.095878e-05 -1.195832e-05 -5.699966e-06 2.479439e-05 -5.327192e-05 -3.039503e-05 -1.448787e-05 6.302105e-05 > Transition dipole moment: 31 -> 35 -1.939664e-04 -9.950453e-05 -1.818675e-05 2.187575e-04 -4.930134e-04 -2.529153e-04 -4.622612e-05 5.560263e-04 > Transition dipole moment: 31 -> 36 4.188353e-04 8.515745e-06 1.042265e-06 4.189232e-04 1.064573e-03 2.164487e-05 2.649173e-06 1.064797e-03 > Transition dipole moment: 31 -> 37 5.282405e-05 -1.717587e-04 -6.226702e-06 1.798060e-04 1.342654e-04 -4.365672e-04 -1.582670e-05 4.570215e-04 > Transition dipole moment: 31 -> 38 -2.578130e-05 -4.672349e-05 -1.520466e-05 5.548821e-05 -6.552955e-05 -1.187593e-04 -3.864640e-05 1.410370e-04 > Transition dipole moment: 31 -> 39 -7.700176e-05 6.353019e-06 3.851062e-05 8.632902e-05 -1.957190e-04 1.614777e-05 9.788425e-05 2.194265e-04 > Transition dipole moment: 31 -> 40 -3.458775e-03 4.231331e-04 -1.080978e-05 3.484578e-03 -8.791330e-03 1.075497e-03 -2.747573e-05 8.856915e-03 > Transition dipole moment: 31 -> 41 -1.358407e-03 -1.718238e-04 -2.108926e-05 1.369393e-03 -3.452726e-03 -4.367327e-04 -5.360356e-05 3.480650e-03 > Transition dipole moment: 31 -> 42 2.979833e-04 2.942847e-05 3.357516e-05 3.013094e-04 7.573981e-04 7.479973e-05 8.533957e-05 7.658523e-04 > Transition dipole moment: 31 -> 43 1.203557e-05 3.094461e-07 -2.001771e-06 1.220483e-05 3.059137e-05 7.865336e-07 -5.087995e-06 3.102158e-05 > Transition dipole moment: 31 -> 44 -8.174745e-05 3.837276e-06 -4.734350e-07 8.183883e-05 -2.077813e-04 9.753386e-06 -1.203352e-06 2.080136e-04 > Transition dipole moment: 31 -> 45 1.786728e-05 -4.272709e-06 8.508529e-08 1.837125e-05 4.541409e-05 -1.086014e-05 2.162653e-07 4.669507e-05 > Transition dipole moment: 31 -> 46 -8.973644e-05 -1.203281e-05 1.062105e-05 9.116043e-05 -2.280873e-04 -3.058437e-05 2.699602e-05 2.317067e-04 > Transition dipole moment: 31 -> 47 -3.594712e-05 2.798208e-05 2.664660e-06 4.563214e-05 -9.136847e-05 7.112338e-05 6.772891e-06 1.159854e-04 > Transition dipole moment: 31 -> 48 -8.105069e-04 1.046077e-04 -1.912843e-06 8.172318e-04 -2.060103e-03 2.658863e-04 -4.861963e-06 2.077196e-03 > Transition dipole moment: 31 -> 49 2.829112e-04 4.752009e-05 7.521371e-06 2.869729e-04 7.190886e-04 1.207841e-04 1.911742e-05 7.294125e-04 > Transition dipole moment: 32 -> 33 -2.028367e-05 -1.327233e-05 -2.575545e-06 2.437654e-05 -5.155595e-05 -3.373492e-05 -6.546382e-06 6.195899e-05 > Transition dipole moment: 32 -> 34 1.503162e-03 -6.421388e-04 -1.330513e-04 1.639982e-03 3.820657e-03 -1.632154e-03 -3.381828e-04 4.168419e-03 > Transition dipole moment: 32 -> 35 -4.241652e-03 -3.274499e-03 -4.268585e-04 5.375515e-03 -1.078121e-02 -8.322947e-03 -1.084966e-03 1.366320e-02 > Transition dipole moment: 32 -> 36 1.525445e-03 5.704624e-04 -2.434027e-05 1.628804e-03 3.877295e-03 1.449971e-03 -6.186682e-05 4.140007e-03 > Transition dipole moment: 32 -> 37 -9.243109e-04 -1.511084e-03 3.060459e-05 1.771627e-03 -2.349364e-03 -3.840794e-03 7.778911e-05 4.503029e-03 > Transition dipole moment: 32 -> 38 2.579079e-03 -1.920516e-04 -1.561279e-04 2.590928e-03 6.555367e-03 -4.881465e-04 -3.968377e-04 6.585485e-03 > Transition dipole moment: 32 -> 39 -2.687628e-03 1.905263e-03 7.945515e-04 3.388906e-03 -6.831269e-03 4.842697e-03 2.019549e-03 8.613741e-03 > Transition dipole moment: 32 -> 40 -1.491070e-03 -1.572078e-04 -4.382271e-05 1.499975e-03 -3.789922e-03 -3.995826e-04 -1.113862e-04 3.812556e-03 > Transition dipole moment: 32 -> 41 3.489977e-03 -8.843931e-05 1.529294e-04 3.494445e-03 8.870637e-03 -2.247904e-04 3.887078e-04 8.881995e-03 > Transition dipole moment: 32 -> 42 2.327783e-05 1.439729e-03 6.071234e-04 1.562678e-03 5.916636e-05 3.659428e-03 1.543154e-03 3.971931e-03 > Transition dipole moment: 32 -> 43 3.103429e-04 -1.253748e-04 -4.431558e-05 3.376321e-04 7.888132e-04 -3.186710e-04 -1.126390e-04 8.581754e-04 > Transition dipole moment: 32 -> 44 -3.503299e-05 3.613651e-06 1.362241e-06 3.524520e-05 -8.904499e-05 9.184986e-06 3.462472e-06 8.958439e-05 > Transition dipole moment: 32 -> 45 -7.702612e-05 1.377069e-05 4.816626e-06 7.839550e-05 -1.957809e-04 3.500162e-05 1.224264e-05 1.992615e-04 > Transition dipole moment: 32 -> 46 -1.947323e-03 7.823617e-04 2.599113e-04 2.114642e-03 -4.949602e-03 1.988565e-03 6.606287e-04 5.374884e-03 > Transition dipole moment: 32 -> 47 -4.398699e-04 6.705588e-05 1.823677e-05 4.453252e-04 -1.118038e-03 1.704391e-04 4.635326e-05 1.131904e-03 > Transition dipole moment: 32 -> 48 -2.607042e-04 -1.619627e-05 2.480070e-06 2.612186e-04 -6.626442e-04 -4.116683e-05 6.303709e-06 6.639517e-04 > Transition dipole moment: 32 -> 49 -7.706956e-04 1.431475e-04 1.952341e-05 7.841199e-04 -1.958913e-03 3.638447e-04 4.962356e-05 1.993035e-03 > Transition dipole moment: 33 -> 34 1.274765e-04 -5.772458e-05 1.589594e-06 1.399461e-04 3.240130e-04 -1.467213e-04 4.040346e-06 3.557076e-04 > Transition dipole moment: 33 -> 35 4.852020e-04 1.216242e-04 3.159341e-05 5.012101e-04 1.233261e-03 3.091380e-04 8.030246e-05 1.273949e-03 > Transition dipole moment: 33 -> 36 -6.498699e-04 -7.016537e-05 -3.810614e-05 6.547565e-04 -1.651805e-03 -1.783426e-04 -9.685617e-05 1.664225e-03 > Transition dipole moment: 33 -> 37 -6.259285e-04 -3.814186e-04 -8.992703e-05 7.384806e-04 -1.590952e-03 -9.694697e-04 -2.285717e-04 1.877031e-03 > Transition dipole moment: 33 -> 38 6.589683e-04 -1.579829e-04 -4.857249e-07 6.776416e-04 1.674931e-03 -4.015526e-04 -1.234590e-06 1.722393e-03 > Transition dipole moment: 33 -> 39 -1.463420e-03 -1.185413e-04 -7.471051e-05 1.470113e-03 -3.719643e-03 -3.013020e-04 -1.898952e-04 3.736654e-03 > Transition dipole moment: 33 -> 40 2.601458e-03 1.933797e-04 1.511572e-04 2.613011e-03 6.612248e-03 4.915222e-04 3.842033e-04 6.641614e-03 > Transition dipole moment: 33 -> 41 1.163418e-03 2.463575e-04 8.161022e-05 1.192012e-03 2.957113e-03 6.261785e-04 2.074325e-04 3.029793e-03 > Transition dipole moment: 33 -> 42 -5.457727e-05 5.972376e-05 1.180382e-05 8.176146e-05 -1.387216e-04 1.518027e-04 3.000233e-05 2.078169e-04 > Transition dipole moment: 33 -> 43 2.620480e-05 -1.393914e-06 5.814907e-07 2.624829e-05 6.660598e-05 -3.542978e-06 1.478002e-06 6.671652e-05 > Transition dipole moment: 33 -> 44 4.260198e-05 4.281931e-06 2.387607e-06 4.288315e-05 1.082835e-04 1.088358e-05 6.068693e-06 1.089981e-04 > Transition dipole moment: 33 -> 45 -1.147684e-05 6.875718e-07 -4.221600e-07 1.150517e-05 -2.917123e-05 1.747634e-06 -1.073024e-06 2.924323e-05 > Transition dipole moment: 33 -> 46 -9.611176e-05 1.709661e-05 1.535450e-07 9.762064e-05 -2.442918e-04 4.345525e-05 3.902726e-07 2.481270e-04 > Transition dipole moment: 33 -> 47 -5.746948e-05 -1.534883e-05 -3.850996e-06 5.960837e-05 -1.460729e-04 -3.901284e-05 -9.788258e-06 1.515094e-04 > Transition dipole moment: 33 -> 48 3.529631e-04 -4.020199e-06 1.618318e-05 3.533567e-04 8.971428e-04 -1.021833e-05 4.113354e-05 8.981434e-04 > Transition dipole moment: 33 -> 49 -1.282004e-04 -2.885775e-05 -7.552128e-06 1.316250e-04 -3.258530e-04 -7.334909e-05 -1.919560e-05 3.345575e-04 > Transition dipole moment: 34 -> 35 3.000890e-02 -1.241780e-02 4.388024e-03 3.277180e-02 7.627504e-02 -3.156291e-02 1.115325e-02 8.329762e-02 > Transition dipole moment: 34 -> 36 8.866874e-03 2.596923e-03 5.226682e-04 9.254115e-03 2.253735e-02 6.600721e-03 1.328490e-03 2.352162e-02 > Transition dipole moment: 34 -> 37 -3.204710e-02 -1.863039e-02 -2.001344e-03 3.712295e-02 -8.145562e-02 -4.735375e-02 -5.086909e-03 9.435716e-02 > Transition dipole moment: 34 -> 38 3.552750e-02 3.791365e-03 5.390286e-04 3.573329e-02 9.030192e-02 9.636690e-03 1.370074e-03 9.082499e-02 > Transition dipole moment: 34 -> 39 -5.749688e-02 -9.727174e-03 -2.145645e-03 5.835335e-02 -1.461425e-01 -2.472402e-02 -5.453688e-03 1.483195e-01 > Transition dipole moment: 34 -> 40 2.855253e-03 2.549242e-04 8.195530e-05 2.867782e-03 7.257332e-03 6.479527e-04 2.083096e-04 7.289177e-03 > Transition dipole moment: 34 -> 41 -1.402165e-02 -3.114323e-03 -4.191768e-04 1.436946e-02 -3.563947e-02 -7.915821e-03 -1.065441e-03 3.652352e-02 > Transition dipole moment: 34 -> 42 -3.318006e-02 -5.900541e-03 -6.665654e-04 3.370723e-02 -8.433533e-02 -1.499768e-02 -1.694241e-03 8.567525e-02 > Transition dipole moment: 34 -> 43 1.898476e-03 2.333984e-04 4.313286e-05 1.913255e-03 4.825445e-03 5.932396e-04 1.096328e-04 4.863011e-03 > Transition dipole moment: 34 -> 44 -3.790452e-05 -6.138503e-06 -1.112499e-07 3.839852e-05 -9.634371e-05 -1.560252e-05 -2.827692e-07 9.759933e-05 > Transition dipole moment: 34 -> 45 -1.317377e-04 -1.518429e-05 -5.602242e-07 1.326111e-04 -3.348440e-04 -3.859462e-05 -1.423948e-06 3.370639e-04 > Transition dipole moment: 34 -> 46 -8.783951e-03 -7.557472e-04 -9.591227e-05 8.816924e-03 -2.232658e-02 -1.920918e-03 -2.437847e-04 2.241039e-02 > Transition dipole moment: 34 -> 47 8.430285e-04 2.019299e-04 -2.732094e-06 8.668796e-04 2.142765e-03 5.132547e-04 -6.944293e-06 2.203389e-03 > Transition dipole moment: 34 -> 48 -1.541568e-04 -7.649843e-05 7.541070e-07 1.720956e-04 -3.918276e-04 -1.944396e-04 1.916749e-06 4.374235e-04 > Transition dipole moment: 34 -> 49 -9.477598e-05 1.172845e-04 2.544267e-05 1.529231e-04 -2.408966e-04 2.981075e-04 6.466884e-05 3.886918e-04 > Transition dipole moment: 35 -> 36 2.646676e-02 3.492479e-02 2.246541e-03 4.387798e-02 6.727181e-02 8.876999e-02 5.710138e-03 1.115267e-01 > Transition dipole moment: 35 -> 37 -7.644631e-02 -1.831448e-01 -1.249330e-02 1.988520e-01 -1.943072e-01 -4.655077e-01 -3.175480e-02 5.054316e-01 > Transition dipole moment: 35 -> 38 5.779715e-02 1.077571e-01 7.186169e-03 1.224897e-01 1.469057e-01 2.738912e-01 1.826542e-02 3.113380e-01 > Transition dipole moment: 35 -> 39 -2.020535e-01 -2.007083e-02 2.428845e-03 2.030625e-01 -5.135689e-01 -5.101497e-02 6.173511e-03 5.161334e-01 > Transition dipole moment: 35 -> 40 1.338552e-02 7.187984e-05 -1.691200e-04 1.338678e-02 3.402260e-02 1.827004e-04 -4.298601e-04 3.402581e-02 > Transition dipole moment: 35 -> 41 -6.747661e-02 -1.457405e-02 -1.180610e-04 6.903267e-02 -1.715085e-01 -3.704354e-02 -3.000811e-04 1.754636e-01 > Transition dipole moment: 35 -> 42 -1.901856e-01 -2.368105e-02 1.204970e-03 1.916581e-01 -4.834038e-01 -6.019124e-02 3.062730e-03 4.871464e-01 > Transition dipole moment: 35 -> 43 6.786199e-03 6.975746e-04 -8.376631e-05 6.822472e-03 1.724880e-02 1.773058e-03 -2.129128e-04 1.734100e-02 > Transition dipole moment: 35 -> 44 -2.050085e-04 -3.061395e-05 1.834842e-06 2.072898e-04 -5.210797e-04 -7.781291e-05 4.663705e-06 5.268782e-04 > Transition dipole moment: 35 -> 45 -6.747690e-04 -7.794484e-05 6.519222e-06 6.792872e-04 -1.715092e-03 -1.981161e-04 1.657021e-05 1.726576e-03 > Transition dipole moment: 35 -> 46 -3.474248e-02 -2.755210e-03 4.157472e-04 3.485404e-02 -8.830660e-02 -7.003046e-03 1.056724e-03 8.859015e-02 > Transition dipole moment: 35 -> 47 9.946232e-03 1.502335e-03 9.816138e-05 1.005953e-02 2.528080e-02 3.818554e-03 2.495014e-04 2.556878e-02 > Transition dipole moment: 35 -> 48 -1.459274e-03 -3.849350e-04 -6.951394e-06 1.509206e-03 -3.709104e-03 -9.784075e-04 -1.766868e-05 3.836020e-03 > Transition dipole moment: 35 -> 49 -2.547869e-03 3.912965e-04 7.506494e-05 2.578834e-03 -6.476037e-03 9.945768e-04 1.907961e-04 6.554742e-03 > Transition dipole moment: 36 -> 37 -1.677128e-02 -7.481913e-02 -5.283173e-03 7.685760e-02 -4.262834e-02 -1.901713e-01 -1.342849e-02 1.953526e-01 > Transition dipole moment: 36 -> 38 1.040728e-02 2.499047e-02 1.693928e-03 2.712387e-02 2.645267e-02 6.351945e-02 4.305535e-03 6.894202e-02 > Transition dipole moment: 36 -> 39 -3.536287e-02 9.841640e-03 1.455712e-03 3.673567e-02 -8.988346e-02 2.501496e-02 3.700052e-03 9.337277e-02 > Transition dipole moment: 36 -> 40 -2.049225e-02 -1.040070e-02 -5.106583e-04 2.298624e-02 -5.208610e-02 -2.643594e-02 -1.297964e-03 5.842522e-02 > Transition dipole moment: 36 -> 41 -1.086846e-02 8.570339e-04 2.386763e-04 1.090481e-02 -2.762488e-02 2.178363e-03 6.066547e-04 2.771728e-02 > Transition dipole moment: 36 -> 42 -3.171138e-02 7.037687e-03 1.077447e-03 3.250079e-02 -8.060230e-02 1.788802e-02 2.738597e-03 8.260879e-02 > Transition dipole moment: 36 -> 43 1.024704e-03 -2.667460e-04 -4.323349e-05 1.059736e-03 2.604539e-03 -6.780008e-04 -1.098886e-04 2.693582e-03 > Transition dipole moment: 36 -> 44 -1.184162e-04 -2.830106e-05 -3.334648e-07 1.217516e-04 -3.009840e-04 -7.193412e-05 -8.475833e-07 3.094618e-04 > Transition dipole moment: 36 -> 45 -2.934438e-05 4.640291e-05 4.819380e-06 5.511397e-05 -7.458599e-05 1.179445e-04 1.224965e-05 1.400858e-04 > Transition dipole moment: 36 -> 46 -5.143761e-03 1.202671e-03 1.992487e-04 5.286246e-03 -1.307414e-02 3.056884e-03 5.064397e-04 1.343630e-02 > Transition dipole moment: 36 -> 47 1.352781e-03 -2.633886e-04 -2.116944e-05 1.378346e-03 3.438427e-03 -6.694671e-04 -5.380736e-05 3.503407e-03 > Transition dipole moment: 36 -> 48 -2.106180e-03 -6.611637e-04 -2.433370e-05 2.207651e-03 -5.353375e-03 -1.680511e-03 -6.185012e-05 5.611290e-03 > Transition dipole moment: 36 -> 49 -5.310384e-04 1.985647e-04 2.485042e-05 5.674921e-04 -1.349765e-03 5.047011e-04 6.316349e-05 1.442421e-03 > Transition dipole moment: 37 -> 38 -1.578650e-02 6.924830e-02 5.317965e-03 7.122374e-02 -4.012528e-02 1.760117e-01 1.351692e-02 1.810327e-01 > Transition dipole moment: 37 -> 39 9.011852e-02 -1.071713e-01 -9.855401e-03 1.403715e-01 2.290585e-01 -2.724023e-01 -2.504994e-02 3.567889e-01 > Transition dipole moment: 37 -> 40 -1.280831e-02 7.062405e-03 7.035787e-04 1.464327e-02 -3.255549e-02 1.795085e-02 1.788319e-03 3.721949e-02 > Transition dipole moment: 37 -> 41 1.549514e-02 -2.808112e-02 -2.381354e-03 3.216084e-02 3.938473e-02 -7.137510e-02 -6.052800e-03 8.174471e-02 > Transition dipole moment: 37 -> 42 6.839906e-02 -8.805005e-02 -7.837777e-03 1.117706e-01 1.738531e-01 -2.238009e-01 -1.992165e-02 2.840927e-01 > Transition dipole moment: 37 -> 43 -2.311436e-03 2.789443e-03 2.652853e-04 3.632369e-03 -5.875086e-03 7.090059e-03 6.742882e-04 9.232564e-03 > Transition dipole moment: 37 -> 44 2.569426e-05 -7.061851e-05 -6.627233e-06 7.543931e-05 6.530831e-05 -1.794944e-04 -1.684475e-05 1.917476e-04 > Transition dipole moment: 37 -> 45 2.194024e-04 -2.437097e-04 -2.354217e-05 3.287645e-04 5.576655e-04 -6.194483e-04 -5.983825e-05 8.356361e-04 > Transition dipole moment: 37 -> 46 1.151577e-02 -1.201346e-02 -1.170989e-03 1.668254e-02 2.927017e-02 -3.053517e-02 -2.976357e-03 4.240281e-02 > Transition dipole moment: 37 -> 47 -3.041828e-03 3.345610e-03 2.510361e-04 4.528669e-03 -7.731557e-03 8.503695e-03 6.380703e-04 1.151073e-02 > Transition dipole moment: 37 -> 48 -2.111839e-04 -4.071968e-04 -3.277858e-05 4.598721e-04 -5.367761e-04 -1.034991e-03 -8.331485e-05 1.168878e-03 > Transition dipole moment: 37 -> 49 1.551815e-03 -1.292581e-03 -1.257549e-04 2.023538e-03 3.944320e-03 -3.285413e-03 -3.196372e-04 5.143323e-03 > Transition dipole moment: 38 -> 39 -7.430217e-02 7.640104e-02 7.270657e-03 1.068213e-01 -1.888573e-01 1.941921e-01 1.848017e-02 2.715128e-01 > Transition dipole moment: 38 -> 40 7.046576e-03 -4.553850e-03 -4.444007e-04 8.401742e-03 1.791061e-02 -1.157473e-02 -1.129554e-03 2.135510e-02 > Transition dipole moment: 38 -> 41 -3.198764e-03 1.367374e-02 1.140333e-03 1.408913e-02 -8.130449e-03 3.475519e-02 2.898437e-03 3.581101e-02 > Transition dipole moment: 38 -> 42 -5.795297e-02 6.240097e-02 5.754696e-03 8.535540e-02 -1.473018e-01 1.586075e-01 1.462698e-02 2.169518e-01 > Transition dipole moment: 38 -> 43 1.811146e-03 -1.898481e-03 -1.884495e-04 2.630588e-03 4.603476e-03 -4.825459e-03 -4.789910e-04 6.686290e-03 > Transition dipole moment: 38 -> 44 -3.537514e-05 5.021702e-05 5.030364e-06 6.163160e-05 -8.991466e-05 1.276390e-04 1.278591e-05 1.566519e-04 > Transition dipole moment: 38 -> 45 -1.241188e-04 1.480183e-04 1.497516e-05 1.937502e-04 -3.154787e-04 3.762250e-04 3.806307e-05 4.924641e-04 > Transition dipole moment: 38 -> 46 -8.979304e-03 8.155764e-03 8.327193e-04 1.215886e-02 -2.282312e-02 2.072989e-02 2.116562e-03 3.090474e-02 > Transition dipole moment: 38 -> 47 2.302714e-03 -2.210443e-03 -1.656414e-04 3.196245e-03 5.852915e-03 -5.618387e-03 -4.210185e-04 8.124047e-03 > Transition dipole moment: 38 -> 48 -5.779687e-05 2.821262e-04 2.522038e-05 2.890878e-04 -1.469050e-04 7.170935e-04 6.410382e-05 7.347881e-04 > Transition dipole moment: 38 -> 49 -2.044116e-03 1.312123e-03 1.307289e-04 2.432523e-03 -5.195626e-03 3.335085e-03 3.322798e-04 6.182858e-03 > Transition dipole moment: 39 -> 40 1.038919e-02 -7.613101e-04 1.741766e-05 1.041706e-02 2.640669e-02 -1.935058e-03 4.427129e-05 2.647753e-02 > Transition dipole moment: 39 -> 41 -4.095799e-02 1.238752e-03 -4.335403e-04 4.097901e-02 -1.041048e-01 3.148594e-03 -1.101950e-03 1.041583e-01 > Transition dipole moment: 39 -> 42 -1.235513e-01 3.855001e-03 -1.590331e-03 1.236217e-01 -3.140363e-01 9.798436e-03 -4.042218e-03 3.142151e-01 > Transition dipole moment: 39 -> 43 1.038091e-03 2.854244e-04 1.465484e-04 1.086543e-03 2.638563e-03 7.254766e-04 3.724890e-04 2.761717e-03 > Transition dipole moment: 39 -> 44 -1.038637e-04 -9.389881e-06 -6.731059e-06 1.045042e-04 -2.639951e-04 -2.386670e-05 -1.710865e-05 2.656233e-04 > Transition dipole moment: 39 -> 45 -4.362658e-04 -3.993303e-05 -2.314648e-05 4.387007e-04 -1.108877e-03 -1.014997e-04 -5.883249e-05 1.115066e-03 > Transition dipole moment: 39 -> 46 -4.258477e-03 -2.402507e-03 -9.667937e-04 4.984111e-03 -1.082397e-02 -6.106566e-03 -2.457345e-03 1.266835e-02 > Transition dipole moment: 39 -> 47 5.669472e-03 -5.519988e-04 -1.176512e-04 5.697495e-03 1.441036e-02 -1.403041e-03 -2.990395e-04 1.448159e-02 > Transition dipole moment: 39 -> 48 -5.738024e-04 1.390033e-04 -1.382045e-05 5.905609e-04 -1.458461e-03 3.533112e-04 -3.512810e-05 1.501056e-03 > Transition dipole moment: 39 -> 49 -1.479172e-03 -4.393622e-04 -8.857802e-05 1.545586e-03 -3.759682e-03 -1.116748e-03 -2.251429e-04 3.928489e-03 > Transition dipole moment: 40 -> 41 1.039984e-02 1.814419e-03 1.048381e-03 1.060886e-02 2.643376e-02 4.611793e-03 2.664720e-03 2.696504e-02 > Transition dipole moment: 40 -> 42 2.473558e-02 5.132933e-03 2.226038e-03 2.536043e-02 6.287159e-02 1.304662e-02 5.658026e-03 6.445979e-02 > Transition dipole moment: 40 -> 43 -1.562242e-03 -6.665699e-04 -2.422023e-04 1.715686e-03 -3.970824e-03 -1.694252e-03 -6.156169e-04 4.360839e-03 > Transition dipole moment: 40 -> 44 1.129474e-04 -6.257321e-05 9.787171e-07 1.291258e-04 2.870837e-04 -1.590453e-04 2.487651e-06 3.282052e-04 > Transition dipole moment: 40 -> 45 4.121528e-05 8.503380e-05 1.278762e-05 9.535706e-05 1.047588e-04 2.161344e-04 3.250288e-05 2.423735e-04 > Transition dipole moment: 40 -> 46 1.528965e-03 8.939322e-04 2.431537e-04 1.787728e-03 3.886241e-03 2.272149e-03 6.180352e-04 4.543952e-03 > Transition dipole moment: 40 -> 47 1.229720e-03 5.842912e-04 2.649074e-04 1.387005e-03 3.125636e-03 1.485120e-03 6.733277e-04 3.525415e-03 > Transition dipole moment: 40 -> 48 6.734722e-04 -2.255067e-03 -1.061759e-04 2.355878e-03 1.711796e-03 -5.731809e-03 -2.698722e-04 5.988047e-03 > Transition dipole moment: 40 -> 49 1.855946e-04 1.373218e-04 1.547439e-05 2.313916e-04 4.717345e-04 3.490373e-04 3.933198e-05 5.881390e-04 > Transition dipole moment: 41 -> 42 -8.561472e-02 -2.030576e-02 -6.807959e-03 8.825278e-02 -2.176110e-01 -5.161210e-02 -1.730411e-02 2.243162e-01 > Transition dipole moment: 41 -> 43 4.591050e-03 1.885550e-03 6.841981e-04 5.010106e-03 1.166929e-02 4.792591e-03 1.739058e-03 1.273442e-02 > Transition dipole moment: 41 -> 44 7.685341e-05 1.293732e-04 -5.056878e-06 1.505637e-04 1.953419e-04 3.288339e-04 -1.285331e-05 3.826949e-04 > Transition dipole moment: 41 -> 45 -4.300552e-04 -1.266149e-04 -2.866885e-05 4.492223e-04 -1.093092e-03 -3.218229e-04 -7.286896e-05 1.141810e-03 > Transition dipole moment: 41 -> 46 -4.327655e-03 -1.532485e-03 -6.790933e-04 4.640935e-03 -1.099980e-02 -3.895190e-03 -1.726083e-03 1.179608e-02 > Transition dipole moment: 41 -> 47 -2.781718e-03 -2.325562e-03 -8.002099e-04 3.713022e-03 -7.070424e-03 -5.910991e-03 -2.033931e-03 9.437562e-03 > Transition dipole moment: 41 -> 48 2.412268e-03 2.145165e-03 9.834940e-05 3.229619e-03 6.131374e-03 5.452467e-03 2.499793e-04 8.208875e-03 > Transition dipole moment: 41 -> 49 -1.458780e-03 -2.244885e-03 -2.376958e-04 2.687758e-03 -3.707849e-03 -5.705929e-03 -6.041625e-04 6.831601e-03 > Transition dipole moment: 42 -> 43 1.135346e-02 1.961352e-03 1.220702e-03 1.158611e-02 2.885762e-02 4.985260e-03 3.102715e-03 2.944897e-02 > Transition dipole moment: 42 -> 44 -1.652640e-04 2.097446e-04 -9.240000e-06 2.671898e-04 -4.200592e-04 5.331178e-04 -2.348574e-05 6.791288e-04 > Transition dipole moment: 42 -> 45 -1.837519e-03 5.235824e-04 9.790273e-06 1.910683e-03 -4.670508e-03 1.330814e-03 2.488440e-05 4.856473e-03 > Transition dipole moment: 42 -> 46 -1.092378e-02 -4.065676e-03 -1.650328e-03 1.177209e-02 -2.776548e-02 -1.033392e-02 -4.194716e-03 2.992169e-02 > Transition dipole moment: 42 -> 47 -2.929216e-03 -4.883671e-03 -1.654115e-03 5.930147e-03 -7.445325e-03 -1.241306e-02 -4.204341e-03 1.507293e-02 > Transition dipole moment: 42 -> 48 2.254292e-03 2.640058e-03 1.228482e-04 3.473735e-03 5.729841e-03 6.710360e-03 3.122491e-04 8.829355e-03 > Transition dipole moment: 42 -> 49 9.129301e-03 -1.131963e-02 -1.181964e-03 1.459024e-02 2.320437e-02 -2.877164e-02 -3.004254e-03 3.708471e-02 > Transition dipole moment: 43 -> 44 1.153280e-04 -8.605373e-06 2.350646e-06 1.156724e-04 2.931345e-04 -2.187268e-05 5.974748e-06 2.940101e-04 > Transition dipole moment: 43 -> 45 1.552490e-04 -7.261034e-06 4.068693e-06 1.554719e-04 3.946036e-04 -1.845571e-05 1.034159e-05 3.951703e-04 > Transition dipole moment: 43 -> 46 3.771365e-03 4.458201e-04 1.967924e-04 3.802719e-03 9.585855e-03 1.133162e-03 5.001965e-04 9.665550e-03 > Transition dipole moment: 43 -> 47 5.585025e-03 3.718713e-04 1.856975e-04 5.600471e-03 1.419572e-02 9.452028e-04 4.719961e-04 1.423498e-02 > Transition dipole moment: 43 -> 48 -5.672631e-04 -1.478085e-04 -8.835544e-06 5.862703e-04 -1.441839e-03 -3.756919e-04 -2.245772e-05 1.490151e-03 > Transition dipole moment: 43 -> 49 -1.293597e-03 4.816715e-04 4.610836e-05 1.381133e-03 -3.287997e-03 1.224287e-03 1.171958e-04 3.510489e-03 > Transition dipole moment: 44 -> 45 -1.549461e-02 3.682427e-04 -2.872103e-05 1.549901e-02 -3.938338e-02 9.359797e-04 -7.300158e-05 3.939457e-02 > Transition dipole moment: 44 -> 46 2.267332e-04 -2.634497e-06 -2.950235e-06 2.267677e-04 5.762985e-04 -6.696225e-06 -7.498751e-06 5.763862e-04 > Transition dipole moment: 44 -> 47 -1.911249e-04 -1.309814e-05 -3.771378e-06 1.916103e-04 -4.857912e-04 -3.329216e-05 -9.585889e-06 4.870250e-04 > Transition dipole moment: 44 -> 48 -1.032785e-03 -1.578138e-04 -9.430934e-06 1.044815e-03 -2.625077e-03 -4.011226e-04 -2.397105e-05 2.655655e-03 > Transition dipole moment: 44 -> 49 8.810433e-05 -2.916791e-05 -2.715134e-06 9.284671e-05 2.239389e-04 -7.413744e-05 -6.901183e-06 2.359928e-04 > Transition dipole moment: 45 -> 46 1.184400e-03 -5.832513e-06 -1.273778e-05 1.184483e-03 3.010445e-03 -1.482477e-05 -3.237622e-05 3.010656e-03 > Transition dipole moment: 45 -> 47 -3.656722e-04 -3.183952e-05 -7.208277e-06 3.671265e-04 -9.294463e-04 -8.092801e-05 -1.832162e-05 9.331427e-04 > Transition dipole moment: 45 -> 48 8.390568e-04 1.558357e-04 4.503537e-06 8.534174e-04 2.132670e-03 3.960950e-04 1.144685e-05 2.169171e-03 > Transition dipole moment: 45 -> 49 9.759345e-04 -1.988375e-04 -2.407526e-05 9.962751e-04 2.480579e-03 -5.053946e-04 -6.119321e-05 2.532279e-03 > Transition dipole moment: 46 -> 47 4.668488e-02 -7.901189e-04 3.070404e-04 4.669258e-02 1.186612e-01 -2.008282e-03 7.804191e-04 1.186807e-01 > Transition dipole moment: 46 -> 48 -4.043337e-03 2.246908e-04 -4.095711e-05 4.049783e-03 -1.027714e-02 5.711070e-04 -1.041026e-04 1.029352e-02 > Transition dipole moment: 46 -> 49 -7.938643e-03 -5.900162e-04 -1.652401e-04 7.962253e-03 -2.017802e-02 -1.499672e-03 -4.199985e-04 2.023803e-02 > Transition dipole moment: 47 -> 48 1.028413e-02 2.106483e-03 9.050063e-04 1.053658e-02 2.613965e-02 5.354147e-03 2.300297e-03 2.678133e-02 > Transition dipole moment: 47 -> 49 1.580829e-02 3.689656e-03 1.413361e-03 1.629457e-02 4.018067e-02 9.378172e-03 3.592405e-03 4.141668e-02 > Transition dipole moment: 48 -> 49 -5.487671e-03 -3.022312e-03 -1.675600e-04 6.267135e-03 -1.394827e-02 -7.681952e-03 -4.258951e-04 1.592947e-02 < Ef and Eb: 1 6.346313e-01 1.726933e+01 -2.068679e-01 -5.629206e+00 < Ef and Eb: 2 6.429402e-01 1.749543e+01 -2.074109e-01 -5.643984e+00 < Ef and Eb: 3 6.599643e-01 1.795869e+01 -2.095844e-01 -5.703128e+00 < Ef and Eb: 4 6.686694e-01 1.819557e+01 -2.117335e-01 -5.761608e+00 < Ef and Eb: 5 7.082087e-01 1.927149e+01 -2.094630e-01 -5.699823e+00 < Ef and Eb: 6 7.324445e-01 1.993099e+01 -2.232090e-01 -6.073876e+00 < Ef and Eb: 7 7.593196e-01 2.066230e+01 -2.423648e-01 -6.595136e+00 < Ef and Eb: 8 7.607142e-01 2.070025e+01 -2.396101e-01 -6.520176e+00 < Ef and Eb: 9 7.545215e-01 2.053174e+01 -2.193092e-01 -5.967755e+00 < Ef and Eb: 10 7.556052e-01 2.056123e+01 -2.180705e-01 -5.934048e+00 < Ef and Eb: 11 7.587236e-01 2.064608e+01 -2.186095e-01 -5.948716e+00 < Ef and Eb: 12 7.609866e-01 2.070766e+01 -2.138641e-01 -5.819584e+00 < Ef and Eb: 13 7.750815e-01 2.109121e+01 -2.017285e-01 -5.489355e+00 < Ef and Eb: 14 8.099413e-01 2.203980e+01 -2.347120e-01 -6.386888e+00 < Ef and Eb: 15 8.243829e-01 2.243278e+01 -2.451189e-01 -6.670077e+00 < Ef and Eb: 16 8.188406e-01 2.228197e+01 -2.336478e-01 -6.357931e+00 < Ef and Eb: 17 8.240163e-01 2.242280e+01 -2.382958e-01 -6.484412e+00 < Ef and Eb: 18 8.212255e-01 2.234686e+01 -2.198308e-01 -5.981949e+00 < Ef and Eb: 19 7.793287e-01 2.120678e+01 -1.735254e-01 -4.721905e+00 < Ef and Eb: 20 8.292418e-01 2.256500e+01 -2.143363e-01 -5.832435e+00 < Ef and Eb: 21 8.251625e-01 2.245399e+01 -2.050396e-01 -5.579456e+00 < Ef and Eb: 22 8.320663e-01 2.264186e+01 -2.051758e-01 -5.583162e+00 < Ef and Eb: 23 8.475961e-01 2.306445e+01 -1.938952e-01 -5.276198e+00 < Ef and Eb: 24 8.542240e-01 2.324480e+01 -1.946054e-01 -5.295526e+00 < Ef and Eb: 25 9.174238e-01 2.496457e+01 -2.106971e-01 -5.733406e+00 < Ef and Eb: 26 9.359523e-01 2.546876e+01 -2.115761e-01 -5.757324e+00 < Ef and Eb: 27 9.374469e-01 2.550943e+01 -2.089660e-01 -5.686301e+00 < Ef and Eb: 28 9.403688e-01 2.558894e+01 -2.030094e-01 -5.524212e+00 < Ef and Eb: 29 9.423208e-01 2.564206e+01 -2.041969e-01 -5.556524e+00 < Ef and Eb: 30 9.430050e-01 2.566068e+01 -2.039571e-01 -5.550001e+00 < Ef and Eb: 31 9.424286e-01 2.564499e+01 -2.017710e-01 -5.490514e+00 < Ef and Eb: 32 9.727086e-01 2.646896e+01 -1.876819e-01 -5.107126e+00 < Ef and Eb: 33 1.021398e+00 2.779386e+01 -2.344793e-01 -6.380556e+00 < Ef and Eb: 34 1.024252e+00 2.787155e+01 -2.286355e-01 -6.221539e+00 < Ef and Eb: 35 9.772012e-01 2.659121e+01 -1.525692e-01 -4.151653e+00 < Ef and Eb: 36 1.082025e+00 2.944363e+01 -1.734649e-01 -4.720259e+00 < Ef and Eb: 37 1.084150e+00 2.950145e+01 -1.222634e-01 -3.326984e+00 < Ef and Eb: 38 1.201646e+00 3.269871e+01 -1.973864e-01 -5.371200e+00 < Ef and Eb: 39 1.207055e+00 3.284590e+01 -1.975848e-01 -5.376599e+00 < Ef and Eb: 40 1.212730e+00 3.300032e+01 -1.975013e-01 -5.374328e+00 < Ef and Eb: 41 1.213495e+00 3.302115e+01 -1.961621e-01 -5.337886e+00 < Ef and Eb: 42 1.281533e+00 3.487258e+01 -1.927692e-01 -5.245559e+00 < Ef and Eb: 43 1.522040e+00 4.141714e+01 -1.688569e-01 -4.594867e+00 < Ef and Eb: 44 1.549895e+00 4.217513e+01 -1.906590e-01 -5.188137e+00 < Ef and Eb: 45 1.642271e+00 4.468883e+01 -2.042159e-01 -5.557041e+00 < Ef and Eb: 46 1.645812e+00 4.478519e+01 -1.999188e-01 -5.440111e+00 < Ef and Eb: 47 1.653053e+00 4.498223e+01 -2.044662e-01 -5.563853e+00 < Ef and Eb: 48 1.651957e+00 4.495239e+01 -1.988552e-01 -5.411168e+00 < Ef and Eb: 49 1.719393e+00 4.678744e+01 -1.661727e-01 -4.521826e+00 > Ef and Eb: 1 1.862862e-01 5.069147e+00 -4.601911e-02 -1.252254e+00 > Ef and Eb: 2 1.721411e-04 4.684236e-03 1.477081e-01 4.019373e+00 > Ef and Eb: 3 2.933847e-01 7.983468e+00 -2.757095e-02 -7.502498e-01 > Ef and Eb: 4 2.589223e-01 7.045691e+00 9.416582e-03 2.562403e-01 > Ef and Eb: 5 1.818109e-04 4.947367e-03 2.732669e-01 7.436029e+00 > Ef and Eb: 6 4.535337e-01 1.234138e+01 -1.773885e-01 -4.827027e+00 > Ef and Eb: 7 3.558447e-02 9.683103e-01 2.413879e-01 6.568552e+00 > Ef and Eb: 8 1.178863e-02 3.207876e-01 2.731042e-01 7.431603e+00 > Ef and Eb: 9 6.144065e-01 1.671898e+01 -1.958767e-01 -5.330118e+00 > Ef and Eb: 10 6.883773e-03 1.873185e-01 4.207986e-01 1.145060e+01 > Ef and Eb: 11 1.980138e-03 5.388273e-02 4.404964e-01 1.198661e+01 > Ef and Eb: 12 3.799479e-01 1.033899e+01 6.693757e-02 1.821479e+00 > Ef and Eb: 13 3.636720e-01 9.896099e+00 9.074977e-02 2.469447e+00 > Ef and Eb: 14 6.515867e-01 1.773072e+01 -1.967953e-01 -5.355116e+00 > Ef and Eb: 15 1.201959e-04 3.270722e-03 5.484828e-01 1.492509e+01 > Ef and Eb: 16 5.323519e-01 1.448615e+01 1.641983e-02 4.468098e-01 > Ef and Eb: 17 2.151916e-01 5.855707e+00 3.734419e-01 1.016195e+01 > Ef and Eb: 18 5.489413e-01 1.493757e+01 7.293250e-02 1.984610e+00 > Ef and Eb: 19 2.299580e-04 6.257527e-03 6.928132e-01 1.885256e+01 > Ef and Eb: 20 2.475840e-04 6.737158e-03 6.972273e-01 1.897267e+01 > Ef and Eb: 21 8.930744e-01 2.430199e+01 -1.061556e-01 -2.888665e+00 > Ef and Eb: 22 1.114904e-04 3.033832e-03 7.880776e-01 2.144485e+01 > Ef and Eb: 23 1.044137e-04 2.841265e-03 7.888751e-01 2.146656e+01 > Ef and Eb: 24 2.000118e-04 5.442641e-03 7.924299e-01 2.156329e+01 > Ef and Eb: 25 3.939430e-03 1.071982e-01 7.894721e-01 2.148280e+01 > Ef and Eb: 26 8.979495e-01 2.443464e+01 -1.030309e-01 -2.803635e+00 > Ef and Eb: 27 6.481843e-03 1.763813e-01 8.054441e-01 2.191742e+01 > Ef and Eb: 28 1.195620e-03 3.253474e-02 9.126567e-01 2.483485e+01 > Ef and Eb: 29 3.662591e-03 9.966496e-02 9.104641e-01 2.477519e+01 > Ef and Eb: 30 5.715931e-01 1.555396e+01 3.547089e-01 9.652198e+00 > Ef and Eb: 31 9.627552e-01 2.619811e+01 -2.001454e-03 -5.446278e-02 > Ef and Eb: 32 9.611465e-01 2.615434e+01 4.580531e-03 1.246436e-01 > Ef and Eb: 33 1.119043e+00 3.045096e+01 -2.592389e-03 -7.054307e-02 > Ef and Eb: 34 1.106031e+00 3.009686e+01 1.444752e-02 3.931400e-01 > Ef and Eb: 35 9.706837e-01 2.641386e+01 1.588882e-01 4.323603e+00 > Ef and Eb: 36 1.137283e+00 3.094730e+01 2.997648e-03 8.157081e-02 > Ef and Eb: 37 1.115764e+00 3.036174e+01 2.937726e-02 7.994024e-01 > Ef and Eb: 38 1.129241e+00 3.072847e+01 1.852546e-02 5.041075e-01 > Ef and Eb: 39 4.202970e-01 1.143695e+01 7.623450e-01 2.074463e+01 > Ef and Eb: 40 3.953308e-02 1.075758e+00 1.175455e+00 3.198601e+01 > Ef and Eb: 41 1.920134e-01 5.224992e+00 1.031038e+00 2.805619e+01 > Ef and Eb: 42 1.100678e+00 2.995120e+01 1.368099e-01 3.722816e+00 > Ef and Eb: 43 1.314709e+00 3.577533e+01 -6.099057e-03 -1.659651e-01 > Ef and Eb: 44 1.408421e+00 3.832538e+01 -2.443251e-03 -6.648477e-02 > Ef and Eb: 45 1.411072e+00 3.839753e+01 -4.500337e-03 -1.224614e-01 > Ef and Eb: 46 1.539882e+00 4.190265e+01 6.287946e-02 1.711051e+00 > Ef and Eb: 47 1.732156e+00 4.713474e+01 -1.091699e-02 -2.970687e-01 > Ef and Eb: 48 1.756772e+00 4.780457e+01 -2.104165e-02 -5.725770e-01 > Ef and Eb: 49 1.766941e+00 4.808130e+01 -2.110705e-02 -5.743567e-01 >>> H2S <<< MPI processes: 1 MKL_NUM_THREADS:1 OMP_NUM_THREADS:1 command: ../src/molds < h2s_zindos_directCIS_singlet.in > temp.dat command: diff h2s_zindos_directCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < < < < ZINDO/S-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -9.222316e-01 -2.509540e+01 < Energy of MO: 1 occ -5.958873e-01 -1.621505e+01 < Energy of MO: 2 occ -4.857460e-01 -1.321793e+01 < Energy of MO: 3 occ -4.086738e-01 -1.112067e+01 < Energy of MO: 4 unocc 9.853610e-02 2.681325e+00 < Energy of MO: 5 unocc 1.278857e-01 3.479974e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -8.467492e+00 -2.304140e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 4.873186e+00 1.326072e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -7.734076e-01 -9.346385e-01 6.313211e-01 1.367580e+00 -1.965806e+00 -2.375615e+00 1.604658e+00 3.476042e+00 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): -2.032573e+00 -2.716315e+00 1.785575e+00 3.833797e+00 -5.166285e+00 -6.904186e+00 4.538479e+00 9.744541e+00 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: 1.259165e+00 1.781677e+00 -1.154253e+00 2.468232e+00 3.200479e+00 4.528571e+00 -2.933820e+00 6.273621e+00 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 S 6.000000e+00 -2.191015e-01 < Mulliken charge(SCF): 0 1 H 1.000000e+00 1.102056e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 1.088959e-01 < < ********** DONE: ZINDO/S-SCF ********** < < < ********** START: ZINDO/S-CIS ********** < ----------- START: Calculation of the CIS matrix ----------- < ----------- DONE: Calculation of the CIS matrix ----------- < < ====== START: Direct-CIS ===== < < ====== DONE: Direct-CIS ===== < < < | i-th | e[a.u.] | e[eV] | dominant eigenvector coefficients (occ. -> vir.) | < Excitation energies: 1 2.465711e-01 6.709594e+00 9.999721e-01 (3 -> 4) < Excitation energies: 2 2.726724e-01 7.419852e+00 9.999721e-01 (3 -> 5) < Excitation energies: 3 3.459897e-01 9.414935e+00 9.782315e-01 (2 -> 4) < Excitation energies: 4 3.694098e-01 1.005223e+01 9.876741e-01 (2 -> 5) < Excitation energies: 5 4.983041e-01 1.355965e+01 9.471264e-01 (1 -> 4) < Excitation energies: 6 5.602412e-01 1.524506e+01 9.258163e-01 (1 -> 5) < Excitation energies: 7 8.339094e-01 2.269201e+01 7.608885e-01 (0 -> 5) < Excitation energies: 8 8.655020e-01 2.355170e+01 -7.317235e-01 (0 -> 4) < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total dipole moment: 0 -7.734076e-01 -9.346385e-01 6.313211e-01 1.367580e+00 -1.965806e+00 -2.375615e+00 1.604658e+00 3.476042e+00 < Total dipole moment: 1 -7.865079e-01 -3.740162e-01 3.618537e-01 9.430911e-01 -1.999104e+00 -9.506545e-01 9.197406e-01 2.397099e+00 < Total dipole moment: 2 -3.224364e-01 -7.957899e-01 4.605691e-01 9.743566e-01 -8.195519e-01 -2.022697e+00 1.170650e+00 2.476568e+00 < Total dipole moment: 3 -6.918292e-01 -3.352523e-01 3.213321e-01 8.332323e-01 -1.758455e+00 -8.521265e-01 8.167450e-01 2.117866e+00 < Total dipole moment: 4 -2.318114e-01 -7.251896e-01 4.055031e-01 8.625945e-01 -5.892059e-01 -1.843249e+00 1.030686e+00 2.192497e+00 < Total dipole moment: 5 -1.199731e+00 -1.178398e+00 8.474107e-01 1.883104e+00 -3.049413e+00 -2.995190e+00 2.153903e+00 4.786375e+00 < Total dipole moment: 6 -8.618174e-01 -1.513967e+00 9.331190e-01 1.976243e+00 -2.190522e+00 -3.848120e+00 2.371752e+00 5.023109e+00 < Total dipole moment: 7 -1.362122e+00 -1.547051e+00 1.063764e+00 2.319555e+00 -3.462170e+00 -3.932211e+00 2.703820e+00 5.895723e+00 < Total dipole moment: 8 -1.402118e+00 -1.477747e+00 1.039241e+00 2.286852e+00 -3.563828e+00 -3.756058e+00 2.641488e+00 5.812599e+00 < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic dipole moment: 0 -2.032573e+00 -2.716315e+00 1.785575e+00 3.833797e+00 -5.166285e+00 -6.904186e+00 4.538479e+00 9.744541e+00 < Electronic dipole moment: 1 -2.045673e+00 -2.155693e+00 1.516107e+00 3.336221e+00 -5.199583e+00 -5.479226e+00 3.853561e+00 8.479829e+00 < Electronic dipole moment: 2 -1.581601e+00 -2.577467e+00 1.614823e+00 3.428184e+00 -4.020031e+00 -6.551268e+00 4.104470e+00 8.713578e+00 < Electronic dipole moment: 3 -1.950994e+00 -2.116929e+00 1.475586e+00 3.234984e+00 -4.958933e+00 -5.380698e+00 3.750565e+00 8.222510e+00 < Electronic dipole moment: 4 -1.490976e+00 -2.506866e+00 1.559757e+00 3.307602e+00 -3.789685e+00 -6.371820e+00 3.964507e+00 8.407087e+00 < Electronic dipole moment: 5 -2.458896e+00 -2.960075e+00 2.001664e+00 4.337611e+00 -6.249892e+00 -7.523761e+00 5.087724e+00 1.102511e+01 < Electronic dipole moment: 6 -2.120982e+00 -3.295643e+00 2.087372e+00 4.440378e+00 -5.391000e+00 -8.376691e+00 5.305573e+00 1.128632e+01 < Electronic dipole moment: 7 -2.621287e+00 -3.328727e+00 2.218018e+00 4.782382e+00 -6.662649e+00 -8.460783e+00 5.637640e+00 1.215560e+01 < Electronic dipole moment: 8 -2.661283e+00 -3.259423e+00 2.193494e+00 4.745280e+00 -6.764307e+00 -8.284630e+00 5.575308e+00 1.206130e+01 < < | from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Transition dipole moment: 0 -> 1 -1.164712e-02 -2.471751e-02 -5.085907e-02 5.773435e-02 -2.960402e-02 -6.282566e-02 -1.292709e-01 1.467461e-01 < Transition dipole moment: 0 -> 2 2.499482e-03 5.304401e-03 1.091440e-02 1.238985e-02 6.353050e-03 1.348244e-02 2.774165e-02 3.149185e-02 < Transition dipole moment: 0 -> 3 6.068627e-02 4.931691e-01 -2.535812e-01 5.578549e-01 1.542491e-01 1.253511e+00 -6.445394e-01 1.417926e+00 < Transition dipole moment: 0 -> 4 -6.357353e-01 2.704111e-01 1.416991e-02 6.910009e-01 -1.615878e+00 6.873166e-01 3.601631e-02 1.756350e+00 < Transition dipole moment: 0 -> 5 1.089693e+00 -8.784143e-01 1.773605e-01 1.410851e+00 2.769725e+00 -2.232707e+00 4.508055e-01 3.586026e+00 < Transition dipole moment: 0 -> 6 -6.039112e-01 -7.247101e-01 4.905005e-01 1.063252e+00 -1.534990e+00 -1.842030e+00 1.246728e+00 2.702517e+00 < Transition dipole moment: 0 -> 7 -4.235531e-01 5.375870e-01 -1.642739e-01 7.038345e-01 -1.076565e+00 1.366410e+00 -4.175428e-01 1.788969e+00 < Transition dipole moment: 0 -> 8 -5.520826e-01 -2.952979e-01 2.699533e-01 6.818143e-01 -1.403254e+00 -7.505725e-01 6.861529e-01 1.733000e+00 < < < ********** DONE: ZINDO/S-CIS ********** < < > Error in zindo::ZindoS::DoSCF: SCF did not met convergence criterion. maxIterationsSCF=50 > > key value pairs: > backtrace: > ../src/molds(+0x2a18f) [0x56204645518f] > ../src/molds(+0x2a302) [0x562046455302] > ../src/molds(+0x1edc5) [0x562046449dc5] > ../src/molds(+0xf2e3f) [0x56204651de3f] > ../src/molds(+0xf3628) [0x56204651e628] > ../src/molds(+0x29292) [0x562046454292] > /lib/x86_64-linux-gnu/libc.so.6(__libc_start_main+0xea) [0x7ff47e8fed0a] > ../src/molds(+0x2939a) [0x56204645439a] < >>>>> The MolDS finished normally! <<<<< > >>>>> The MolDS finished abnormally.............. <<<<< MPI processes: 1 MKL_NUM_THREADS:2 OMP_NUM_THREADS:2 command: ../src/molds < h2s_zindos_directCIS_singlet.in > temp.dat command: diff h2s_zindos_directCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < < < < ZINDO/S-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -9.222316e-01 -2.509540e+01 < Energy of MO: 1 occ -5.958873e-01 -1.621505e+01 < Energy of MO: 2 occ -4.857460e-01 -1.321793e+01 < Energy of MO: 3 occ -4.086738e-01 -1.112067e+01 < Energy of MO: 4 unocc 9.853610e-02 2.681325e+00 < Energy of MO: 5 unocc 1.278857e-01 3.479974e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -8.467492e+00 -2.304140e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 4.873186e+00 1.326072e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -7.734076e-01 -9.346385e-01 6.313211e-01 1.367580e+00 -1.965806e+00 -2.375615e+00 1.604658e+00 3.476042e+00 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): -2.032573e+00 -2.716315e+00 1.785575e+00 3.833797e+00 -5.166285e+00 -6.904186e+00 4.538479e+00 9.744541e+00 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: 1.259165e+00 1.781677e+00 -1.154253e+00 2.468232e+00 3.200479e+00 4.528571e+00 -2.933820e+00 6.273621e+00 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 S 6.000000e+00 -2.191015e-01 < Mulliken charge(SCF): 0 1 H 1.000000e+00 1.102056e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 1.088959e-01 < < ********** DONE: ZINDO/S-SCF ********** < < < ********** START: ZINDO/S-CIS ********** < ----------- START: Calculation of the CIS matrix ----------- < ----------- DONE: Calculation of the CIS matrix ----------- < < ====== START: Direct-CIS ===== < < ====== DONE: Direct-CIS ===== < < < | i-th | e[a.u.] | e[eV] | dominant eigenvector coefficients (occ. -> vir.) | < Excitation energies: 1 2.465711e-01 6.709594e+00 9.999721e-01 (3 -> 4) < Excitation energies: 2 2.726724e-01 7.419852e+00 9.999721e-01 (3 -> 5) < Excitation energies: 3 3.459897e-01 9.414935e+00 9.782315e-01 (2 -> 4) < Excitation energies: 4 3.694098e-01 1.005223e+01 9.876741e-01 (2 -> 5) < Excitation energies: 5 4.983041e-01 1.355965e+01 9.471264e-01 (1 -> 4) < Excitation energies: 6 5.602412e-01 1.524506e+01 9.258163e-01 (1 -> 5) < Excitation energies: 7 8.339094e-01 2.269201e+01 7.608885e-01 (0 -> 5) < Excitation energies: 8 8.655020e-01 2.355170e+01 -7.317235e-01 (0 -> 4) < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total dipole moment: 0 -7.734076e-01 -9.346385e-01 6.313211e-01 1.367580e+00 -1.965806e+00 -2.375615e+00 1.604658e+00 3.476042e+00 < Total dipole moment: 1 -7.865079e-01 -3.740162e-01 3.618537e-01 9.430911e-01 -1.999104e+00 -9.506545e-01 9.197406e-01 2.397099e+00 < Total dipole moment: 2 -3.224364e-01 -7.957899e-01 4.605691e-01 9.743566e-01 -8.195519e-01 -2.022697e+00 1.170650e+00 2.476568e+00 < Total dipole moment: 3 -6.918292e-01 -3.352523e-01 3.213321e-01 8.332323e-01 -1.758455e+00 -8.521265e-01 8.167450e-01 2.117866e+00 < Total dipole moment: 4 -2.318114e-01 -7.251896e-01 4.055031e-01 8.625945e-01 -5.892059e-01 -1.843249e+00 1.030686e+00 2.192497e+00 < Total dipole moment: 5 -1.199731e+00 -1.178398e+00 8.474107e-01 1.883104e+00 -3.049413e+00 -2.995190e+00 2.153903e+00 4.786375e+00 < Total dipole moment: 6 -8.618174e-01 -1.513967e+00 9.331190e-01 1.976243e+00 -2.190522e+00 -3.848120e+00 2.371752e+00 5.023109e+00 < Total dipole moment: 7 -1.362122e+00 -1.547051e+00 1.063764e+00 2.319555e+00 -3.462170e+00 -3.932211e+00 2.703820e+00 5.895723e+00 < Total dipole moment: 8 -1.402118e+00 -1.477747e+00 1.039241e+00 2.286852e+00 -3.563828e+00 -3.756058e+00 2.641488e+00 5.812599e+00 < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic dipole moment: 0 -2.032573e+00 -2.716315e+00 1.785575e+00 3.833797e+00 -5.166285e+00 -6.904186e+00 4.538479e+00 9.744541e+00 < Electronic dipole moment: 1 -2.045673e+00 -2.155693e+00 1.516107e+00 3.336221e+00 -5.199583e+00 -5.479226e+00 3.853561e+00 8.479829e+00 < Electronic dipole moment: 2 -1.581601e+00 -2.577467e+00 1.614823e+00 3.428184e+00 -4.020031e+00 -6.551268e+00 4.104470e+00 8.713578e+00 < Electronic dipole moment: 3 -1.950994e+00 -2.116929e+00 1.475586e+00 3.234984e+00 -4.958933e+00 -5.380698e+00 3.750565e+00 8.222510e+00 < Electronic dipole moment: 4 -1.490976e+00 -2.506866e+00 1.559757e+00 3.307602e+00 -3.789685e+00 -6.371820e+00 3.964507e+00 8.407087e+00 < Electronic dipole moment: 5 -2.458896e+00 -2.960075e+00 2.001664e+00 4.337611e+00 -6.249892e+00 -7.523761e+00 5.087724e+00 1.102511e+01 < Electronic dipole moment: 6 -2.120982e+00 -3.295643e+00 2.087372e+00 4.440378e+00 -5.391000e+00 -8.376691e+00 5.305573e+00 1.128632e+01 < Electronic dipole moment: 7 -2.621287e+00 -3.328727e+00 2.218018e+00 4.782382e+00 -6.662649e+00 -8.460783e+00 5.637640e+00 1.215560e+01 < Electronic dipole moment: 8 -2.661283e+00 -3.259423e+00 2.193494e+00 4.745280e+00 -6.764307e+00 -8.284630e+00 5.575308e+00 1.206130e+01 < < | from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Transition dipole moment: 0 -> 1 -1.164712e-02 -2.471751e-02 -5.085907e-02 5.773435e-02 -2.960402e-02 -6.282566e-02 -1.292709e-01 1.467461e-01 < Transition dipole moment: 0 -> 2 2.499482e-03 5.304401e-03 1.091440e-02 1.238985e-02 6.353050e-03 1.348244e-02 2.774165e-02 3.149185e-02 < Transition dipole moment: 0 -> 3 6.068627e-02 4.931691e-01 -2.535812e-01 5.578549e-01 1.542491e-01 1.253511e+00 -6.445394e-01 1.417926e+00 < Transition dipole moment: 0 -> 4 -6.357353e-01 2.704111e-01 1.416991e-02 6.910009e-01 -1.615878e+00 6.873166e-01 3.601631e-02 1.756350e+00 < Transition dipole moment: 0 -> 5 1.089693e+00 -8.784143e-01 1.773605e-01 1.410851e+00 2.769725e+00 -2.232707e+00 4.508055e-01 3.586026e+00 < Transition dipole moment: 0 -> 6 -6.039112e-01 -7.247101e-01 4.905005e-01 1.063252e+00 -1.534990e+00 -1.842030e+00 1.246728e+00 2.702517e+00 < Transition dipole moment: 0 -> 7 -4.235531e-01 5.375870e-01 -1.642739e-01 7.038345e-01 -1.076565e+00 1.366410e+00 -4.175428e-01 1.788969e+00 < Transition dipole moment: 0 -> 8 -5.520826e-01 -2.952979e-01 2.699533e-01 6.818143e-01 -1.403254e+00 -7.505725e-01 6.861529e-01 1.733000e+00 < < < ********** DONE: ZINDO/S-CIS ********** < < > Error in zindo::ZindoS::DoSCF: SCF did not met convergence criterion. maxIterationsSCF=50 > > key value pairs: > backtrace: > ../src/molds(+0x2a18f) [0x55d69798218f] > ../src/molds(+0x2a302) [0x55d697982302] > ../src/molds(+0x1edc5) [0x55d697976dc5] > ../src/molds(+0xf2e3f) [0x55d697a4ae3f] > ../src/molds(+0xf3628) [0x55d697a4b628] > ../src/molds(+0x29292) [0x55d697981292] > /lib/x86_64-linux-gnu/libc.so.6(__libc_start_main+0xea) [0x7f52081aed0a] > ../src/molds(+0x2939a) [0x55d69798139a] < >>>>> The MolDS finished normally! <<<<< > >>>>> The MolDS finished abnormally.............. <<<<< MPI processes: 2 MKL_NUM_THREADS:4 OMP_NUM_THREADS:2 command: mpirun -np 2 ../src/molds h2s_zindos_directCIS_singlet.in > temp.dat command: diff h2s_zindos_directCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < < < < ZINDO/S-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -9.222316e-01 -2.509540e+01 < Energy of MO: 1 occ -5.958873e-01 -1.621505e+01 < Energy of MO: 2 occ -4.857460e-01 -1.321793e+01 < Energy of MO: 3 occ -4.086738e-01 -1.112067e+01 < Energy of MO: 4 unocc 9.853610e-02 2.681325e+00 < Energy of MO: 5 unocc 1.278857e-01 3.479974e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -8.467492e+00 -2.304140e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 4.873186e+00 1.326072e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -7.734076e-01 -9.346385e-01 6.313211e-01 1.367580e+00 -1.965806e+00 -2.375615e+00 1.604658e+00 3.476042e+00 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): -2.032573e+00 -2.716315e+00 1.785575e+00 3.833797e+00 -5.166285e+00 -6.904186e+00 4.538479e+00 9.744541e+00 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: 1.259165e+00 1.781677e+00 -1.154253e+00 2.468232e+00 3.200479e+00 4.528571e+00 -2.933820e+00 6.273621e+00 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 S 6.000000e+00 -2.191015e-01 < Mulliken charge(SCF): 0 1 H 1.000000e+00 1.102056e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 1.088959e-01 < < ********** DONE: ZINDO/S-SCF ********** < < < ********** START: ZINDO/S-CIS ********** < ----------- START: Calculation of the CIS matrix ----------- < ----------- DONE: Calculation of the CIS matrix ----------- < < ====== START: Direct-CIS ===== < < ====== DONE: Direct-CIS ===== < < < | i-th | e[a.u.] | e[eV] | dominant eigenvector coefficients (occ. -> vir.) | < Excitation energies: 1 2.465711e-01 6.709594e+00 9.999721e-01 (3 -> 4) < Excitation energies: 2 2.726724e-01 7.419852e+00 9.999721e-01 (3 -> 5) < Excitation energies: 3 3.459897e-01 9.414935e+00 9.782315e-01 (2 -> 4) < Excitation energies: 4 3.694098e-01 1.005223e+01 9.876741e-01 (2 -> 5) < Excitation energies: 5 4.983041e-01 1.355965e+01 9.471264e-01 (1 -> 4) < Excitation energies: 6 5.602412e-01 1.524506e+01 9.258163e-01 (1 -> 5) < Excitation energies: 7 8.339094e-01 2.269201e+01 7.608885e-01 (0 -> 5) < Excitation energies: 8 8.655020e-01 2.355170e+01 -7.317235e-01 (0 -> 4) < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total dipole moment: 0 -7.734076e-01 -9.346385e-01 6.313211e-01 1.367580e+00 -1.965806e+00 -2.375615e+00 1.604658e+00 3.476042e+00 < Total dipole moment: 1 -7.865079e-01 -3.740162e-01 3.618537e-01 9.430911e-01 -1.999104e+00 -9.506545e-01 9.197406e-01 2.397099e+00 < Total dipole moment: 2 -3.224364e-01 -7.957899e-01 4.605691e-01 9.743566e-01 -8.195519e-01 -2.022697e+00 1.170650e+00 2.476568e+00 < Total dipole moment: 3 -6.918292e-01 -3.352523e-01 3.213321e-01 8.332323e-01 -1.758455e+00 -8.521265e-01 8.167450e-01 2.117866e+00 < Total dipole moment: 4 -2.318114e-01 -7.251896e-01 4.055031e-01 8.625945e-01 -5.892059e-01 -1.843249e+00 1.030686e+00 2.192497e+00 < Total dipole moment: 5 -1.199731e+00 -1.178398e+00 8.474107e-01 1.883104e+00 -3.049413e+00 -2.995190e+00 2.153903e+00 4.786375e+00 < Total dipole moment: 6 -8.618174e-01 -1.513967e+00 9.331190e-01 1.976243e+00 -2.190522e+00 -3.848120e+00 2.371752e+00 5.023109e+00 < Total dipole moment: 7 -1.362122e+00 -1.547051e+00 1.063764e+00 2.319555e+00 -3.462170e+00 -3.932211e+00 2.703820e+00 5.895723e+00 < Total dipole moment: 8 -1.402118e+00 -1.477747e+00 1.039241e+00 2.286852e+00 -3.563828e+00 -3.756058e+00 2.641488e+00 5.812599e+00 < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic dipole moment: 0 -2.032573e+00 -2.716315e+00 1.785575e+00 3.833797e+00 -5.166285e+00 -6.904186e+00 4.538479e+00 9.744541e+00 < Electronic dipole moment: 1 -2.045673e+00 -2.155693e+00 1.516107e+00 3.336221e+00 -5.199583e+00 -5.479226e+00 3.853561e+00 8.479829e+00 < Electronic dipole moment: 2 -1.581601e+00 -2.577467e+00 1.614823e+00 3.428184e+00 -4.020031e+00 -6.551268e+00 4.104470e+00 8.713578e+00 < Electronic dipole moment: 3 -1.950994e+00 -2.116929e+00 1.475586e+00 3.234984e+00 -4.958933e+00 -5.380698e+00 3.750565e+00 8.222510e+00 < Electronic dipole moment: 4 -1.490976e+00 -2.506866e+00 1.559757e+00 3.307602e+00 -3.789685e+00 -6.371820e+00 3.964507e+00 8.407087e+00 < Electronic dipole moment: 5 -2.458896e+00 -2.960075e+00 2.001664e+00 4.337611e+00 -6.249892e+00 -7.523761e+00 5.087724e+00 1.102511e+01 < Electronic dipole moment: 6 -2.120982e+00 -3.295643e+00 2.087372e+00 4.440378e+00 -5.391000e+00 -8.376691e+00 5.305573e+00 1.128632e+01 < Electronic dipole moment: 7 -2.621287e+00 -3.328727e+00 2.218018e+00 4.782382e+00 -6.662649e+00 -8.460783e+00 5.637640e+00 1.215560e+01 < Electronic dipole moment: 8 -2.661283e+00 -3.259423e+00 2.193494e+00 4.745280e+00 -6.764307e+00 -8.284630e+00 5.575308e+00 1.206130e+01 < < | from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Transition dipole moment: 0 -> 1 -1.164712e-02 -2.471751e-02 -5.085907e-02 5.773435e-02 -2.960402e-02 -6.282566e-02 -1.292709e-01 1.467461e-01 < Transition dipole moment: 0 -> 2 2.499482e-03 5.304401e-03 1.091440e-02 1.238985e-02 6.353050e-03 1.348244e-02 2.774165e-02 3.149185e-02 < Transition dipole moment: 0 -> 3 6.068627e-02 4.931691e-01 -2.535812e-01 5.578549e-01 1.542491e-01 1.253511e+00 -6.445394e-01 1.417926e+00 < Transition dipole moment: 0 -> 4 -6.357353e-01 2.704111e-01 1.416991e-02 6.910009e-01 -1.615878e+00 6.873166e-01 3.601631e-02 1.756350e+00 < Transition dipole moment: 0 -> 5 1.089693e+00 -8.784143e-01 1.773605e-01 1.410851e+00 2.769725e+00 -2.232707e+00 4.508055e-01 3.586026e+00 < Transition dipole moment: 0 -> 6 -6.039112e-01 -7.247101e-01 4.905005e-01 1.063252e+00 -1.534990e+00 -1.842030e+00 1.246728e+00 2.702517e+00 < Transition dipole moment: 0 -> 7 -4.235531e-01 5.375870e-01 -1.642739e-01 7.038345e-01 -1.076565e+00 1.366410e+00 -4.175428e-01 1.788969e+00 < Transition dipole moment: 0 -> 8 -5.520826e-01 -2.952979e-01 2.699533e-01 6.818143e-01 -1.403254e+00 -7.505725e-01 6.861529e-01 1.733000e+00 < < < ********** DONE: ZINDO/S-CIS ********** < < > Error in zindo::ZindoS::DoSCF: SCF did not met convergence criterion. maxIterationsSCF=50 > > key value pairs: > backtrace: > ../src/molds(+0x2a18f) [0x561cc601f18f] > ../src/molds(+0x2a302) [0x561cc601f302] > ../src/molds(+0x1edc5) [0x561cc6013dc5] > ../src/molds(+0xf2e3f) [0x561cc60e7e3f] > ../src/molds(+0xf3628) [0x561cc60e8628] > ../src/molds(+0x29292) [0x561cc601e292] > /lib/x86_64-linux-gnu/libc.so.6(__libc_start_main+0xea) [0x7f8898736d0a] > ../src/molds(+0x2939a) [0x561cc601e39a] < >>>>> The MolDS finished normally! <<<<< > >>>>> The MolDS finished abnormally.............. <<<<< >>> H2O <<< MPI processes: 1 MKL_NUM_THREADS:1 OMP_NUM_THREADS:1 command: ../src/molds < h2o_zindos_directCIS_singlet.in > temp.dat command: diff h2o_zindos_directCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < < < < ZINDO/S-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.497693e+00 -4.075463e+01 < Energy of MO: 1 occ -7.599206e-01 -2.067866e+01 < Energy of MO: 2 occ -5.640827e-01 -1.534959e+01 < Energy of MO: 3 occ -5.072245e-01 -1.380239e+01 < Energy of MO: 4 unocc 2.129374e-01 5.794368e+00 < Energy of MO: 5 unocc 2.810235e-01 7.647101e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.045092e+01 -2.843863e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 6.926433e+00 1.884793e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -1.933910e-01 -2.609991e-01 -6.249583e-05 3.248394e-01 -4.915509e-01 -6.633938e-01 -1.588486e-04 8.256595e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): -8.611739e-01 -1.222452e+00 -6.249583e-05 1.495329e+00 -2.188886e+00 -3.107163e+00 -1.588486e-04 3.800748e+00 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: 6.677830e-01 9.614527e-01 5.898060e-17 1.170609e+00 1.697335e+00 2.443770e+00 1.499138e-16 2.975392e+00 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 O 6.000000e+00 -5.134878e-01 < Mulliken charge(SCF): 0 1 H 1.000000e+00 2.567713e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 2.567165e-01 < < ********** DONE: ZINDO/S-SCF ********** < < < ********** START: ZINDO/S-CIS ********** < ----------- START: Calculation of the CIS matrix ----------- < ----------- DONE: Calculation of the CIS matrix ----------- < < ====== START: Direct-CIS ===== < < ====== DONE: Direct-CIS ===== < < < | i-th | e[a.u.] | e[eV] | dominant eigenvector coefficients (occ. -> vir.) | < Excitation energies: 1 4.335909e-01 1.179870e+01 9.996443e-01 (3 -> 4) < Excitation energies: 2 4.671370e-01 1.271155e+01 9.996443e-01 (3 -> 5) < Excitation energies: 3 5.048253e-01 1.373711e+01 9.905291e-01 (2 -> 4) < Excitation energies: 4 5.496728e-01 1.495748e+01 9.983563e-01 (2 -> 5) < Excitation energies: 5 7.315911e-01 1.990777e+01 9.963703e-01 (1 -> 4) < Excitation energies: 6 8.383193e-01 2.281201e+01 9.874335e-01 (1 -> 5) < Excitation energies: 7 1.512905e+00 4.116856e+01 9.945951e-01 (0 -> 4) < Excitation energies: 8 1.558999e+00 4.242287e+01 9.980336e-01 (0 -> 5) < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total dipole moment: 0 -1.933910e-01 -2.609991e-01 -6.249583e-05 3.248394e-01 -4.915509e-01 -6.633938e-01 -1.588486e-04 8.256595e-01 < Total dipole moment: 1 7.598733e-02 1.885543e-01 -2.866446e-04 2.032901e-01 1.931406e-01 4.792572e-01 -7.285781e-04 5.167120e-01 < Total dipole moment: 2 4.481868e-02 2.897595e-02 1.304050e-04 5.336981e-02 1.139177e-01 7.364952e-02 3.314566e-04 1.356525e-01 < Total dipole moment: 3 1.000892e-01 2.174253e-01 -2.654557e-04 2.393568e-01 2.544014e-01 5.526402e-01 -6.747212e-04 6.083845e-01 < Total dipole moment: 4 7.429803e-02 6.779315e-02 1.435773e-04 1.005790e-01 1.888468e-01 1.723130e-01 3.649373e-04 2.556463e-01 < Total dipole moment: 5 -1.758232e-01 -1.847624e-01 -2.472600e-04 2.550510e-01 -4.468982e-01 -4.696193e-01 -6.284723e-04 6.482752e-01 < Total dipole moment: 6 -2.036231e-01 -3.357133e-01 1.560536e-04 3.926396e-01 -5.175583e-01 -8.532984e-01 3.966487e-04 9.979904e-01 < Total dipole moment: 7 -4.006315e-01 -4.760365e-01 -3.650557e-04 6.221868e-01 -1.018304e+00 -1.209964e+00 -9.278791e-04 1.581442e+00 < Total dipole moment: 8 -4.338492e-01 -6.371708e-01 4.692578e-05 7.708513e-01 -1.102735e+00 -1.619527e+00 1.192735e-04 1.959309e+00 < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic dipole moment: 0 -8.611739e-01 -1.222452e+00 -6.249583e-05 1.495329e+00 -2.188886e+00 -3.107163e+00 -1.588486e-04 3.800748e+00 < Electronic dipole moment: 1 -5.917957e-01 -7.728985e-01 -2.866446e-04 9.734445e-01 -1.504195e+00 -1.964512e+00 -7.285781e-04 2.474250e+00 < Electronic dipole moment: 2 -6.229643e-01 -9.324768e-01 1.304050e-04 1.121427e+00 -1.583418e+00 -2.370120e+00 3.314566e-04 2.850383e+00 < Electronic dipole moment: 3 -5.676938e-01 -7.440274e-01 -2.654557e-04 9.358702e-01 -1.442934e+00 -1.891129e+00 -6.747212e-04 2.378745e+00 < Electronic dipole moment: 4 -5.934850e-01 -8.936596e-01 1.435773e-04 1.072778e+00 -1.508489e+00 -2.271457e+00 3.649373e-04 2.726729e+00 < Electronic dipole moment: 5 -8.436062e-01 -1.146215e+00 -2.472600e-04 1.423194e+00 -2.144234e+00 -2.913389e+00 -6.284723e-04 3.617399e+00 < Electronic dipole moment: 6 -8.714060e-01 -1.297166e+00 1.560536e-04 1.562686e+00 -2.214894e+00 -3.297068e+00 3.966487e-04 3.971953e+00 < Electronic dipole moment: 7 -1.068414e+00 -1.437489e+00 -3.650557e-04 1.791057e+00 -2.715639e+00 -3.653734e+00 -9.278791e-04 4.552413e+00 < Electronic dipole moment: 8 -1.101632e+00 -1.598624e+00 4.692578e-05 1.941440e+00 -2.800070e+00 -4.063297e+00 1.192735e-04 4.934650e+00 < < | from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Transition dipole moment: 0 -> 1 -6.579694e-04 4.569967e-04 1.256052e-01 1.256078e-01 -1.672392e-03 1.161570e-03 3.192567e-01 3.192632e-01 < Transition dipole moment: 0 -> 2 4.448659e-05 -3.089844e-05 -8.492414e-03 8.492586e-03 1.130736e-04 -7.853601e-05 -2.158557e-02 2.158601e-02 < Transition dipole moment: 0 -> 3 2.558799e-01 4.005811e-01 -1.168903e-04 4.753312e-01 6.503820e-01 1.018176e+00 -2.971055e-04 1.208172e+00 < Transition dipole moment: 0 -> 4 -4.051579e-01 2.623880e-01 -3.077040e-03 4.827110e-01 -1.029809e+00 6.669240e-01 -7.821057e-03 1.226929e+00 < Transition dipole moment: 0 -> 5 9.225774e-01 -6.654305e-01 7.253890e-03 1.137541e+00 2.344958e+00 -1.691356e+00 1.843755e-02 2.891341e+00 < Transition dipole moment: 0 -> 6 -3.758464e-01 -5.194932e-01 -7.862312e-05 6.411971e-01 -9.553065e-01 -1.320420e+00 -1.998401e-04 1.629761e+00 < Transition dipole moment: 0 -> 7 2.678732e-01 4.260394e-01 -1.469976e-04 5.032550e-01 6.808659e-01 1.082884e+00 -3.736307e-04 1.279147e+00 < Transition dipole moment: 0 -> 8 -4.878901e-01 3.146245e-01 -3.700473e-03 5.805506e-01 -1.240093e+00 7.996959e-01 -9.405666e-03 1.475613e+00 < < < ********** DONE: ZINDO/S-CIS ********** < < > Error in zindo::ZindoS::DoSCF: SCF did not met convergence criterion. maxIterationsSCF=50 > > key value pairs: > backtrace: > ../src/molds(+0x2a18f) [0x55a21b1a418f] > ../src/molds(+0x2a302) [0x55a21b1a4302] > ../src/molds(+0x1edc5) [0x55a21b198dc5] > ../src/molds(+0xf2e3f) [0x55a21b26ce3f] > ../src/molds(+0xf3628) [0x55a21b26d628] > ../src/molds(+0x29292) [0x55a21b1a3292] > /lib/x86_64-linux-gnu/libc.so.6(__libc_start_main+0xea) [0x7f3b10f76d0a] > ../src/molds(+0x2939a) [0x55a21b1a339a] < >>>>> The MolDS finished normally! <<<<< > >>>>> The MolDS finished abnormally.............. <<<<< MPI processes: 1 MKL_NUM_THREADS:2 OMP_NUM_THREADS:2 command: ../src/molds < h2o_zindos_directCIS_singlet.in > temp.dat command: diff h2o_zindos_directCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < < < < ZINDO/S-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.497693e+00 -4.075463e+01 < Energy of MO: 1 occ -7.599206e-01 -2.067866e+01 < Energy of MO: 2 occ -5.640827e-01 -1.534959e+01 < Energy of MO: 3 occ -5.072245e-01 -1.380239e+01 < Energy of MO: 4 unocc 2.129374e-01 5.794368e+00 < Energy of MO: 5 unocc 2.810235e-01 7.647101e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.045092e+01 -2.843863e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 6.926433e+00 1.884793e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -1.933910e-01 -2.609991e-01 -6.249583e-05 3.248394e-01 -4.915509e-01 -6.633938e-01 -1.588486e-04 8.256595e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): -8.611739e-01 -1.222452e+00 -6.249583e-05 1.495329e+00 -2.188886e+00 -3.107163e+00 -1.588486e-04 3.800748e+00 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: 6.677830e-01 9.614527e-01 5.898060e-17 1.170609e+00 1.697335e+00 2.443770e+00 1.499138e-16 2.975392e+00 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 O 6.000000e+00 -5.134878e-01 < Mulliken charge(SCF): 0 1 H 1.000000e+00 2.567713e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 2.567165e-01 < < ********** DONE: ZINDO/S-SCF ********** < < < ********** START: ZINDO/S-CIS ********** < ----------- START: Calculation of the CIS matrix ----------- < ----------- DONE: Calculation of the CIS matrix ----------- < < ====== START: Direct-CIS ===== < < ====== DONE: Direct-CIS ===== < < < | i-th | e[a.u.] | e[eV] | dominant eigenvector coefficients (occ. -> vir.) | < Excitation energies: 1 4.335909e-01 1.179870e+01 9.996443e-01 (3 -> 4) < Excitation energies: 2 4.671370e-01 1.271155e+01 9.996443e-01 (3 -> 5) < Excitation energies: 3 5.048253e-01 1.373711e+01 9.905291e-01 (2 -> 4) < Excitation energies: 4 5.496728e-01 1.495748e+01 9.983563e-01 (2 -> 5) < Excitation energies: 5 7.315911e-01 1.990777e+01 9.963703e-01 (1 -> 4) < Excitation energies: 6 8.383193e-01 2.281201e+01 9.874335e-01 (1 -> 5) < Excitation energies: 7 1.512905e+00 4.116856e+01 9.945951e-01 (0 -> 4) < Excitation energies: 8 1.558999e+00 4.242287e+01 9.980336e-01 (0 -> 5) < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total dipole moment: 0 -1.933910e-01 -2.609991e-01 -6.249583e-05 3.248394e-01 -4.915509e-01 -6.633938e-01 -1.588486e-04 8.256595e-01 < Total dipole moment: 1 7.598733e-02 1.885543e-01 -2.866446e-04 2.032901e-01 1.931406e-01 4.792572e-01 -7.285781e-04 5.167120e-01 < Total dipole moment: 2 4.481868e-02 2.897595e-02 1.304050e-04 5.336981e-02 1.139177e-01 7.364952e-02 3.314566e-04 1.356525e-01 < Total dipole moment: 3 1.000892e-01 2.174253e-01 -2.654557e-04 2.393568e-01 2.544014e-01 5.526402e-01 -6.747212e-04 6.083845e-01 < Total dipole moment: 4 7.429803e-02 6.779315e-02 1.435773e-04 1.005790e-01 1.888468e-01 1.723130e-01 3.649373e-04 2.556463e-01 < Total dipole moment: 5 -1.758232e-01 -1.847624e-01 -2.472600e-04 2.550510e-01 -4.468982e-01 -4.696193e-01 -6.284723e-04 6.482752e-01 < Total dipole moment: 6 -2.036231e-01 -3.357133e-01 1.560536e-04 3.926396e-01 -5.175583e-01 -8.532984e-01 3.966487e-04 9.979904e-01 < Total dipole moment: 7 -4.006315e-01 -4.760365e-01 -3.650557e-04 6.221868e-01 -1.018304e+00 -1.209964e+00 -9.278791e-04 1.581442e+00 < Total dipole moment: 8 -4.338492e-01 -6.371708e-01 4.692578e-05 7.708513e-01 -1.102735e+00 -1.619527e+00 1.192735e-04 1.959309e+00 < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic dipole moment: 0 -8.611739e-01 -1.222452e+00 -6.249583e-05 1.495329e+00 -2.188886e+00 -3.107163e+00 -1.588486e-04 3.800748e+00 < Electronic dipole moment: 1 -5.917957e-01 -7.728985e-01 -2.866446e-04 9.734445e-01 -1.504195e+00 -1.964512e+00 -7.285781e-04 2.474250e+00 < Electronic dipole moment: 2 -6.229643e-01 -9.324768e-01 1.304050e-04 1.121427e+00 -1.583418e+00 -2.370120e+00 3.314566e-04 2.850383e+00 < Electronic dipole moment: 3 -5.676938e-01 -7.440274e-01 -2.654557e-04 9.358702e-01 -1.442934e+00 -1.891129e+00 -6.747212e-04 2.378745e+00 < Electronic dipole moment: 4 -5.934850e-01 -8.936596e-01 1.435773e-04 1.072778e+00 -1.508489e+00 -2.271457e+00 3.649373e-04 2.726729e+00 < Electronic dipole moment: 5 -8.436062e-01 -1.146215e+00 -2.472600e-04 1.423194e+00 -2.144234e+00 -2.913389e+00 -6.284723e-04 3.617399e+00 < Electronic dipole moment: 6 -8.714060e-01 -1.297166e+00 1.560536e-04 1.562686e+00 -2.214894e+00 -3.297068e+00 3.966487e-04 3.971953e+00 < Electronic dipole moment: 7 -1.068414e+00 -1.437489e+00 -3.650557e-04 1.791057e+00 -2.715639e+00 -3.653734e+00 -9.278791e-04 4.552413e+00 < Electronic dipole moment: 8 -1.101632e+00 -1.598624e+00 4.692578e-05 1.941440e+00 -2.800070e+00 -4.063297e+00 1.192735e-04 4.934650e+00 < < | from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Transition dipole moment: 0 -> 1 -6.579694e-04 4.569967e-04 1.256052e-01 1.256078e-01 -1.672392e-03 1.161570e-03 3.192567e-01 3.192632e-01 < Transition dipole moment: 0 -> 2 4.448659e-05 -3.089844e-05 -8.492414e-03 8.492586e-03 1.130736e-04 -7.853601e-05 -2.158557e-02 2.158601e-02 < Transition dipole moment: 0 -> 3 2.558799e-01 4.005811e-01 -1.168903e-04 4.753312e-01 6.503820e-01 1.018176e+00 -2.971055e-04 1.208172e+00 < Transition dipole moment: 0 -> 4 -4.051579e-01 2.623880e-01 -3.077040e-03 4.827110e-01 -1.029809e+00 6.669240e-01 -7.821057e-03 1.226929e+00 < Transition dipole moment: 0 -> 5 9.225774e-01 -6.654305e-01 7.253890e-03 1.137541e+00 2.344958e+00 -1.691356e+00 1.843755e-02 2.891341e+00 < Transition dipole moment: 0 -> 6 -3.758464e-01 -5.194932e-01 -7.862312e-05 6.411971e-01 -9.553065e-01 -1.320420e+00 -1.998401e-04 1.629761e+00 < Transition dipole moment: 0 -> 7 2.678732e-01 4.260394e-01 -1.469976e-04 5.032550e-01 6.808659e-01 1.082884e+00 -3.736307e-04 1.279147e+00 < Transition dipole moment: 0 -> 8 -4.878901e-01 3.146245e-01 -3.700473e-03 5.805506e-01 -1.240093e+00 7.996959e-01 -9.405666e-03 1.475613e+00 < < < ********** DONE: ZINDO/S-CIS ********** < < > Error in zindo::ZindoS::DoSCF: SCF did not met convergence criterion. maxIterationsSCF=50 > > key value pairs: > backtrace: > ../src/molds(+0x2a18f) [0x55d90423d18f] > ../src/molds(+0x2a302) [0x55d90423d302] > ../src/molds(+0x1edc5) [0x55d904231dc5] > ../src/molds(+0xf2e3f) [0x55d904305e3f] > ../src/molds(+0xf3628) [0x55d904306628] > ../src/molds(+0x29292) [0x55d90423c292] > /lib/x86_64-linux-gnu/libc.so.6(__libc_start_main+0xea) [0x7fc515d7ed0a] > ../src/molds(+0x2939a) [0x55d90423c39a] < >>>>> The MolDS finished normally! <<<<< > >>>>> The MolDS finished abnormally.............. <<<<< MPI processes: 2 MKL_NUM_THREADS:4 OMP_NUM_THREADS:2 command: mpirun -np 2 ../src/molds h2o_zindos_directCIS_singlet.in > temp.dat command: diff h2o_zindos_directCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < < < < ZINDO/S-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.497693e+00 -4.075463e+01 < Energy of MO: 1 occ -7.599206e-01 -2.067866e+01 < Energy of MO: 2 occ -5.640827e-01 -1.534959e+01 < Energy of MO: 3 occ -5.072245e-01 -1.380239e+01 < Energy of MO: 4 unocc 2.129374e-01 5.794368e+00 < Energy of MO: 5 unocc 2.810235e-01 7.647101e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.045092e+01 -2.843863e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 6.926433e+00 1.884793e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -1.933910e-01 -2.609991e-01 -6.249583e-05 3.248394e-01 -4.915509e-01 -6.633938e-01 -1.588486e-04 8.256595e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): -8.611739e-01 -1.222452e+00 -6.249583e-05 1.495329e+00 -2.188886e+00 -3.107163e+00 -1.588486e-04 3.800748e+00 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: 6.677830e-01 9.614527e-01 5.898060e-17 1.170609e+00 1.697335e+00 2.443770e+00 1.499138e-16 2.975392e+00 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 O 6.000000e+00 -5.134878e-01 < Mulliken charge(SCF): 0 1 H 1.000000e+00 2.567713e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 2.567165e-01 < < ********** DONE: ZINDO/S-SCF ********** < < < ********** START: ZINDO/S-CIS ********** < ----------- START: Calculation of the CIS matrix ----------- < ----------- DONE: Calculation of the CIS matrix ----------- < < ====== START: Direct-CIS ===== < < ====== DONE: Direct-CIS ===== < < < | i-th | e[a.u.] | e[eV] | dominant eigenvector coefficients (occ. -> vir.) | < Excitation energies: 1 4.335909e-01 1.179870e+01 9.996443e-01 (3 -> 4) < Excitation energies: 2 4.671370e-01 1.271155e+01 9.996443e-01 (3 -> 5) < Excitation energies: 3 5.048253e-01 1.373711e+01 9.905291e-01 (2 -> 4) < Excitation energies: 4 5.496728e-01 1.495748e+01 9.983563e-01 (2 -> 5) < Excitation energies: 5 7.315911e-01 1.990777e+01 9.963703e-01 (1 -> 4) < Excitation energies: 6 8.383193e-01 2.281201e+01 9.874335e-01 (1 -> 5) < Excitation energies: 7 1.512905e+00 4.116856e+01 9.945951e-01 (0 -> 4) < Excitation energies: 8 1.558999e+00 4.242287e+01 9.980336e-01 (0 -> 5) < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total dipole moment: 0 -1.933910e-01 -2.609991e-01 -6.249583e-05 3.248394e-01 -4.915509e-01 -6.633938e-01 -1.588486e-04 8.256595e-01 < Total dipole moment: 1 7.598733e-02 1.885543e-01 -2.866446e-04 2.032901e-01 1.931406e-01 4.792572e-01 -7.285781e-04 5.167120e-01 < Total dipole moment: 2 4.481868e-02 2.897595e-02 1.304050e-04 5.336981e-02 1.139177e-01 7.364952e-02 3.314566e-04 1.356525e-01 < Total dipole moment: 3 1.000892e-01 2.174253e-01 -2.654557e-04 2.393568e-01 2.544014e-01 5.526402e-01 -6.747212e-04 6.083845e-01 < Total dipole moment: 4 7.429803e-02 6.779315e-02 1.435773e-04 1.005790e-01 1.888468e-01 1.723130e-01 3.649373e-04 2.556463e-01 < Total dipole moment: 5 -1.758232e-01 -1.847624e-01 -2.472600e-04 2.550510e-01 -4.468982e-01 -4.696193e-01 -6.284723e-04 6.482752e-01 < Total dipole moment: 6 -2.036231e-01 -3.357133e-01 1.560536e-04 3.926396e-01 -5.175583e-01 -8.532984e-01 3.966487e-04 9.979904e-01 < Total dipole moment: 7 -4.006315e-01 -4.760365e-01 -3.650557e-04 6.221868e-01 -1.018304e+00 -1.209964e+00 -9.278791e-04 1.581442e+00 < Total dipole moment: 8 -4.338492e-01 -6.371708e-01 4.692578e-05 7.708513e-01 -1.102735e+00 -1.619527e+00 1.192735e-04 1.959309e+00 < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic dipole moment: 0 -8.611739e-01 -1.222452e+00 -6.249583e-05 1.495329e+00 -2.188886e+00 -3.107163e+00 -1.588486e-04 3.800748e+00 < Electronic dipole moment: 1 -5.917957e-01 -7.728985e-01 -2.866446e-04 9.734445e-01 -1.504195e+00 -1.964512e+00 -7.285781e-04 2.474250e+00 < Electronic dipole moment: 2 -6.229643e-01 -9.324768e-01 1.304050e-04 1.121427e+00 -1.583418e+00 -2.370120e+00 3.314566e-04 2.850383e+00 < Electronic dipole moment: 3 -5.676938e-01 -7.440274e-01 -2.654557e-04 9.358702e-01 -1.442934e+00 -1.891129e+00 -6.747212e-04 2.378745e+00 < Electronic dipole moment: 4 -5.934850e-01 -8.936596e-01 1.435773e-04 1.072778e+00 -1.508489e+00 -2.271457e+00 3.649373e-04 2.726729e+00 < Electronic dipole moment: 5 -8.436062e-01 -1.146215e+00 -2.472600e-04 1.423194e+00 -2.144234e+00 -2.913389e+00 -6.284723e-04 3.617399e+00 < Electronic dipole moment: 6 -8.714060e-01 -1.297166e+00 1.560536e-04 1.562686e+00 -2.214894e+00 -3.297068e+00 3.966487e-04 3.971953e+00 < Electronic dipole moment: 7 -1.068414e+00 -1.437489e+00 -3.650557e-04 1.791057e+00 -2.715639e+00 -3.653734e+00 -9.278791e-04 4.552413e+00 < Electronic dipole moment: 8 -1.101632e+00 -1.598624e+00 4.692578e-05 1.941440e+00 -2.800070e+00 -4.063297e+00 1.192735e-04 4.934650e+00 < < | from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Transition dipole moment: 0 -> 1 -6.579694e-04 4.569967e-04 1.256052e-01 1.256078e-01 -1.672392e-03 1.161570e-03 3.192567e-01 3.192632e-01 < Transition dipole moment: 0 -> 2 4.448659e-05 -3.089844e-05 -8.492414e-03 8.492586e-03 1.130736e-04 -7.853601e-05 -2.158557e-02 2.158601e-02 < Transition dipole moment: 0 -> 3 2.558799e-01 4.005811e-01 -1.168903e-04 4.753312e-01 6.503820e-01 1.018176e+00 -2.971055e-04 1.208172e+00 < Transition dipole moment: 0 -> 4 -4.051579e-01 2.623880e-01 -3.077040e-03 4.827110e-01 -1.029809e+00 6.669240e-01 -7.821057e-03 1.226929e+00 < Transition dipole moment: 0 -> 5 9.225774e-01 -6.654305e-01 7.253890e-03 1.137541e+00 2.344958e+00 -1.691356e+00 1.843755e-02 2.891341e+00 < Transition dipole moment: 0 -> 6 -3.758464e-01 -5.194932e-01 -7.862312e-05 6.411971e-01 -9.553065e-01 -1.320420e+00 -1.998401e-04 1.629761e+00 < Transition dipole moment: 0 -> 7 2.678732e-01 4.260394e-01 -1.469976e-04 5.032550e-01 6.808659e-01 1.082884e+00 -3.736307e-04 1.279147e+00 < Transition dipole moment: 0 -> 8 -4.878901e-01 3.146245e-01 -3.700473e-03 5.805506e-01 -1.240093e+00 7.996959e-01 -9.405666e-03 1.475613e+00 < < < ********** DONE: ZINDO/S-CIS ********** < < > Error in zindo::ZindoS::DoSCF: SCF did not met convergence criterion. maxIterationsSCF=50 > > key value pairs: > backtrace: > ../src/molds(+0x2a18f) [0x55f61147118f] > ../src/molds(+0x2a302) [0x55f611471302] > ../src/molds(+0x1edc5) [0x55f611465dc5] > ../src/molds(+0xf2e3f) [0x55f611539e3f] > ../src/molds(+0xf3628) [0x55f61153a628] > ../src/molds(+0x29292) [0x55f611470292] > /lib/x86_64-linux-gnu/libc.so.6(__libc_start_main+0xea) [0x7f2d20a7ed0a] > ../src/molds(+0x2939a) [0x55f61147039a] < >>>>> The MolDS finished normally! <<<<< > >>>>> The MolDS finished abnormally.............. <<<<< >>> C4H4S(Thiophene) <<< MPI processes: 1 MKL_NUM_THREADS:1 OMP_NUM_THREADS:1 command: ../src/molds < c4h4s_zindos_directCIS_singlet.in > temp.dat command: diff c4h4s_zindos_directCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < < < < ZINDO/S-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.556584e+00 -4.235715e+01 < Energy of MO: 1 occ -1.117081e+00 -3.039757e+01 < Energy of MO: 2 occ -1.048540e+00 -2.853245e+01 < Energy of MO: 3 occ -8.365513e-01 -2.276390e+01 < Energy of MO: 4 occ -8.077720e-01 -2.198077e+01 < Energy of MO: 5 occ -7.331137e-01 -1.994920e+01 < Energy of MO: 6 occ -5.467498e-01 -1.487794e+01 < Energy of MO: 7 occ -5.242942e-01 -1.426688e+01 < Energy of MO: 8 occ -5.215342e-01 -1.419178e+01 < Energy of MO: 9 occ -5.058713e-01 -1.376557e+01 < Energy of MO: 10 occ -4.704040e-01 -1.280045e+01 < Energy of MO: 11 occ -3.688899e-01 -1.003808e+01 < Energy of MO: 12 occ -3.096745e-01 -8.426740e+00 < Energy of MO: 13 unocc 1.016256e-02 2.765395e-01 < Energy of MO: 14 unocc 7.420231e-02 2.019164e+00 < Energy of MO: 15 unocc 1.009512e-01 2.747045e+00 < Energy of MO: 16 unocc 1.102989e-01 3.001409e+00 < Energy of MO: 17 unocc 1.636459e-01 4.453067e+00 < Energy of MO: 18 unocc 1.886526e-01 5.133540e+00 < Energy of MO: 19 unocc 2.590507e-01 7.049185e+00 < Energy of MO: 20 unocc 2.999869e-01 8.163125e+00 < Energy of MO: 21 unocc 3.353187e-01 9.124559e+00 < Energy of MO: 22 unocc 3.998578e-01 1.088077e+01 < Energy of MO: 23 unocc 4.174380e-01 1.135916e+01 < < | [a.u.] | [eV] | < Electronic energy(SCF): -7.823525e+00 -2.128907e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 7.678844e+01 2.089536e+03 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -1.387162e+01 5.666255e+00 -1.149678e-01 1.498471e+01 -3.525815e+01 1.440219e+01 -2.922191e-01 3.808734e+01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): -2.769254e+01 1.111650e+01 -2.279150e-01 2.984134e+01 -7.038744e+01 2.825533e+01 -5.793022e-01 7.584913e+01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: 1.382092e+01 -5.450245e+00 1.129472e-01 1.485718e+01 3.512929e+01 -1.385314e+01 2.870831e-01 3.776319e+01 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.281197e-02 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -4.537660e-02 < Mulliken charge(SCF): 0 2 C 4.000000e+00 -4.542027e-02 < Mulliken charge(SCF): 0 3 C 4.000000e+00 -2.278119e-02 < Mulliken charge(SCF): 0 4 S 6.000000e+00 -5.182758e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 5.504538e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 3.905740e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 3.903196e-02 < Mulliken charge(SCF): 0 8 H 1.000000e+00 5.508287e-02 < < ********** DONE: ZINDO/S-SCF ********** < < < ********** START: ZINDO/S-CIS ********** < ----------- START: Calculation of the CIS matrix ----------- < ----------- DONE: Calculation of the CIS matrix ----------- < < ====== START: Direct-CIS ===== < < ====== DONE: Direct-CIS ===== < < < | i-th | e[a.u.] | e[eV] | dominant eigenvector coefficients (occ. -> vir.) | < Excitation energies: 1 1.661873e-01 4.522222e+00 9.761394e-01 (12 -> 13) < Excitation energies: 2 2.019478e-01 5.495322e+00 7.509367e-01 (11 -> 13) < Excitation energies: 3 2.150153e-01 5.850911e+00 9.773129e-01 (12 -> 15) < Excitation energies: 4 2.226401e-01 6.058394e+00 9.639444e-01 (12 -> 16) < Excitation energies: 5 2.361561e-01 6.426187e+00 7.245064e-01 (12 -> 14) < Excitation energies: 6 2.674016e-01 7.276426e+00 8.828586e-01 (12 -> 17) < Excitation energies: 7 2.715666e-01 7.389763e+00 9.494900e-01 (11 -> 14) < Excitation energies: 8 2.787443e-01 7.585079e+00 8.482096e-01 (10 -> 13) < Excitation energies: 9 2.793227e-01 7.600819e+00 8.740392e-01 (11 -> 15) < Excitation energies: 10 2.832360e-01 7.707304e+00 8.068755e-01 (11 -> 16) < Excitation energies: 11 2.964258e-01 8.066222e+00 9.016568e-01 (12 -> 18) < Excitation energies: 12 3.127972e-01 8.511712e+00 8.901147e-01 (8 -> 13) < Excitation energies: 13 3.175929e-01 8.642213e+00 9.316865e-01 (7 -> 13) < Excitation energies: 14 3.288775e-01 8.949284e+00 6.927072e-01 (10 -> 14) < Excitation energies: 15 3.370976e-01 9.172966e+00 8.673185e-01 (11 -> 17) < Excitation energies: 16 3.394232e-01 9.236248e+00 8.865555e-01 (9 -> 13) < Excitation energies: 17 3.504564e-01 9.536479e+00 9.555697e-01 (12 -> 19) < Excitation energies: 18 3.642536e-01 9.911923e+00 8.971153e-01 (11 -> 18) < Excitation energies: 19 3.674229e-01 9.998166e+00 7.429269e-01 (6 -> 13) < Excitation energies: 20 3.780525e-01 1.028742e+01 8.320635e-01 (8 -> 14) < Excitation energies: 21 3.812890e-01 1.037548e+01 8.859893e-01 (12 -> 20) < Excitation energies: 22 3.904832e-01 1.062567e+01 7.953648e-01 (10 -> 15) < Excitation energies: 23 3.918243e-01 1.066217e+01 -6.370648e-01 (7 -> 14) < Excitation energies: 24 3.940953e-01 1.072396e+01 9.209447e-01 (10 -> 16) < Excitation energies: 25 4.027849e-01 1.096042e+01 9.118807e-01 (9 -> 14) < Excitation energies: 26 4.145075e-01 1.127941e+01 7.816798e-01 (9 -> 16) < Excitation energies: 27 4.227899e-01 1.150479e+01 9.006375e-01 (9 -> 15) < Excitation energies: 28 4.313772e-01 1.173846e+01 9.099108e-01 (12 -> 21) < Excitation energies: 29 4.342145e-01 1.181567e+01 8.470442e-01 (6 -> 14) < Excitation energies: 30 4.344532e-01 1.182217e+01 7.176787e-01 (7 -> 15) < Excitation energies: 31 4.482437e-01 1.219743e+01 8.256241e-01 (11 -> 19) < Excitation energies: 32 4.514889e-01 1.228574e+01 7.853359e-01 (8 -> 15) < Excitation energies: 33 4.560798e-01 1.241066e+01 7.789339e-01 (7 -> 16) < Excitation energies: 34 4.605239e-01 1.253159e+01 6.273025e-01 (10 -> 17) < Excitation energies: 35 4.636678e-01 1.261714e+01 -7.663373e-01 (12 -> 22) < Excitation energies: 36 4.666590e-01 1.269854e+01 6.727197e-01 (6 -> 16) < Excitation energies: 37 4.693851e-01 1.277272e+01 6.857217e-01 (11 -> 20) < Excitation energies: 38 4.707762e-01 1.281057e+01 6.457846e-01 (6 -> 16) < Excitation energies: 39 4.806216e-01 1.307848e+01 9.233087e-01 (6 -> 15) < Excitation energies: 40 4.892883e-01 1.331432e+01 5.651363e-01 (10 -> 18) < Excitation energies: 41 4.914583e-01 1.337337e+01 5.301513e-01 (9 -> 17) < Excitation energies: 42 4.965345e-01 1.351150e+01 8.569027e-01 (12 -> 23) < Excitation energies: 43 5.037047e-01 1.370661e+01 7.293903e-01 (8 -> 17) < Excitation energies: 44 5.052532e-01 1.374875e+01 8.479715e-01 (7 -> 17) < Excitation energies: 45 5.174783e-01 1.408141e+01 7.297419e-01 (11 -> 21) < Excitation energies: 46 5.282413e-01 1.437429e+01 6.537729e-01 (10 -> 19) < Excitation energies: 47 5.292202e-01 1.440093e+01 -8.011001e-01 (9 -> 18) < Excitation energies: 48 5.332671e-01 1.451105e+01 8.029299e-01 (7 -> 18) < Excitation energies: 49 5.341617e-01 1.453540e+01 7.995780e-01 (8 -> 18) < Excitation energies: 50 5.476132e-01 1.490143e+01 9.782631e-01 (5 -> 13) < Excitation energies: 51 5.612933e-01 1.527369e+01 7.460825e-01 (6 -> 17) < Excitation energies: 52 5.685291e-01 1.547059e+01 6.967429e-01 (6 -> 18) < Excitation energies: 53 5.721373e-01 1.556877e+01 8.979246e-01 (9 -> 19) < Excitation energies: 54 5.781656e-01 1.573281e+01 8.965049e-01 (11 -> 22) < Excitation energies: 55 5.793917e-01 1.576618e+01 8.842278e-01 (11 -> 23) < Excitation energies: 56 5.798800e-01 1.577946e+01 -6.229347e-01 (6 -> 18) < Excitation energies: 57 5.992973e-01 1.630784e+01 7.815344e-01 (8 -> 19) < Excitation energies: 58 6.009661e-01 1.635325e+01 8.416366e-01 (7 -> 19) < Excitation energies: 59 6.070235e-01 1.651808e+01 9.834478e-01 (5 -> 14) < Excitation energies: 60 6.115993e-01 1.664260e+01 9.244228e-01 (9 -> 20) < Excitation energies: 61 6.207225e-01 1.689085e+01 9.880931e-01 (4 -> 13) < Excitation energies: 62 6.229519e-01 1.695152e+01 8.218903e-01 (6 -> 19) < Excitation energies: 63 6.309203e-01 1.716835e+01 8.268773e-01 (10 -> 21) < Excitation energies: 64 6.394621e-01 1.740079e+01 8.810081e-01 (8 -> 20) < Excitation energies: 65 6.443294e-01 1.753324e+01 9.869870e-01 (3 -> 13) < Excitation energies: 66 6.483383e-01 1.764233e+01 8.623206e-01 (7 -> 20) < Excitation energies: 67 6.518429e-01 1.773769e+01 9.196564e-01 (5 -> 15) < Excitation energies: 68 6.539666e-01 1.779548e+01 8.180714e-01 (5 -> 16) < Excitation energies: 69 6.633265e-01 1.805018e+01 7.747758e-01 (9 -> 21) < Excitation energies: 70 6.643148e-01 1.807707e+01 6.662754e-01 (7 -> 21) < Excitation energies: 71 6.739598e-01 1.833953e+01 6.564681e-01 (6 -> 20) < Excitation energies: 72 6.750720e-01 1.836979e+01 7.412542e-01 (8 -> 21) < Excitation energies: 73 6.824498e-01 1.857055e+01 9.845565e-01 (4 -> 14) < Excitation energies: 74 6.930356e-01 1.885861e+01 -5.894543e-01 (10 -> 22) < Excitation energies: 75 6.965945e-01 1.895545e+01 8.296884e-01 (10 -> 23) < Excitation energies: 76 7.101068e-01 1.932314e+01 9.841195e-01 (3 -> 14) < Excitation energies: 77 7.123561e-01 1.938435e+01 8.841330e-01 (6 -> 21) < Excitation energies: 78 7.163029e-01 1.949175e+01 9.709177e-01 (9 -> 22) < Excitation energies: 79 7.244700e-01 1.971399e+01 -7.079588e-01 (5 -> 17) < Excitation energies: 80 7.262873e-01 1.976344e+01 7.215184e-01 (7 -> 22) < Excitation energies: 81 7.349246e-01 1.999848e+01 9.482505e-01 (9 -> 23) < Excitation energies: 82 7.394928e-01 2.012278e+01 8.006398e-01 (4 -> 15) < Excitation energies: 83 7.398782e-01 2.013327e+01 8.085043e-01 (8 -> 22) < Excitation energies: 84 7.480581e-01 2.035586e+01 7.513239e-01 (4 -> 16) < Excitation energies: 85 7.527846e-01 2.048447e+01 6.792601e-01 (8 -> 23) < Excitation energies: 86 7.589901e-01 2.065334e+01 -6.313916e-01 (6 -> 22) < Excitation energies: 87 7.613154e-01 2.071661e+01 7.755998e-01 (5 -> 18) < Excitation energies: 88 7.641507e-01 2.079377e+01 7.760965e-01 (3 -> 15) < Excitation energies: 89 7.756699e-01 2.110722e+01 6.293075e-01 (6 -> 23) < Excitation energies: 90 7.839564e-01 2.133271e+01 6.522108e-01 (6 -> 23) < Excitation energies: 91 7.898339e-01 2.149265e+01 7.037785e-01 (7 -> 23) < Excitation energies: 92 8.006820e-01 2.178784e+01 6.618122e-01 (5 -> 19) < Excitation energies: 93 8.201361e-01 2.231722e+01 6.698611e-01 (5 -> 19) < Excitation energies: 94 8.210302e-01 2.234155e+01 9.348779e-01 (3 -> 17) < Excitation energies: 95 8.339828e-01 2.269401e+01 8.475383e-01 (4 -> 18) < Excitation energies: 96 8.487034e-01 2.309458e+01 8.975355e-01 (5 -> 20) < Excitation energies: 97 8.592579e-01 2.338178e+01 9.477764e-01 (3 -> 18) < Excitation energies: 98 8.651151e-01 2.354117e+01 9.934763e-01 (2 -> 13) < Excitation energies: 99 8.849068e-01 2.407973e+01 8.820543e-01 (4 -> 19) < Excitation energies: 100 8.920987e-01 2.427544e+01 8.230512e-01 (5 -> 21) < Excitation energies: 101 9.241457e-01 2.514749e+01 6.925673e-01 (4 -> 20) < Excitation energies: 102 9.250515e-01 2.517213e+01 9.683518e-01 (2 -> 14) < Excitation energies: 103 9.333116e-01 2.539691e+01 6.077819e-01 (4 -> 20) < Excitation energies: 104 9.351207e-01 2.544613e+01 9.803456e-01 (1 -> 13) < Excitation energies: 105 9.533635e-01 2.594255e+01 7.361026e-01 (5 -> 23) < Excitation energies: 106 9.610519e-01 2.615176e+01 8.314173e-01 (4 -> 21) < Excitation energies: 107 9.708783e-01 2.641915e+01 7.901319e-01 (5 -> 22) < Excitation energies: 108 9.713962e-01 2.643325e+01 8.687173e-01 (2 -> 15) < Excitation energies: 109 9.779473e-01 2.661151e+01 6.042679e-01 (3 -> 20) < Excitation energies: 110 9.902775e-01 2.694704e+01 8.324909e-01 (3 -> 21) < Excitation energies: 111 9.942365e-01 2.705477e+01 9.917740e-01 (1 -> 14) < Excitation energies: 112 1.005258e+00 2.735469e+01 7.992138e-01 (2 -> 16) < Excitation energies: 113 1.023562e+00 2.785277e+01 7.317853e-01 (4 -> 23) < Excitation energies: 114 1.028780e+00 2.799475e+01 -8.170573e-01 (4 -> 22) < Excitation energies: 115 1.039825e+00 2.829532e+01 8.002433e-01 (2 -> 17) < Excitation energies: 116 1.042433e+00 2.836628e+01 9.585970e-01 (3 -> 22) < Excitation energies: 117 1.062722e+00 2.891836e+01 7.861942e-01 (2 -> 18) < Excitation energies: 118 1.083374e+00 2.948035e+01 6.891190e-01 (3 -> 23) < Excitation energies: 119 1.087568e+00 2.959448e+01 -5.919900e-01 (1 -> 15) < Excitation energies: 120 1.094163e+00 2.977392e+01 5.346733e-01 (3 -> 23) < Excitation energies: 121 1.101752e+00 2.998045e+01 9.382076e-01 (1 -> 17) < Excitation energies: 122 1.140592e+00 3.103734e+01 9.331940e-01 (1 -> 18) < Excitation energies: 123 1.150308e+00 3.130172e+01 9.153410e-01 (2 -> 19) < Excitation energies: 124 1.178729e+00 3.207511e+01 9.660173e-01 (2 -> 20) < Excitation energies: 125 1.196311e+00 3.255355e+01 9.031929e-01 (2 -> 21) < Excitation energies: 126 1.201118e+00 3.268434e+01 9.016798e-01 (1 -> 19) < Excitation energies: 127 1.240436e+00 3.375425e+01 9.676498e-01 (1 -> 20) < Excitation energies: 128 1.263378e+00 3.437853e+01 9.160166e-01 (2 -> 22) < Excitation energies: 129 1.273082e+00 3.464261e+01 8.993056e-01 (1 -> 21) < Excitation energies: 130 1.286293e+00 3.500209e+01 9.835142e-01 (2 -> 23) < Excitation energies: 131 1.340830e+00 3.648613e+01 9.762557e-01 (1 -> 22) < Excitation energies: 132 1.363417e+00 3.710075e+01 9.727630e-01 (1 -> 23) < Excitation energies: 133 1.369835e+00 3.727542e+01 9.984118e-01 (0 -> 13) < Excitation energies: 134 1.430042e+00 3.891373e+01 9.980196e-01 (0 -> 14) < Excitation energies: 135 1.498625e+00 4.078000e+01 9.721860e-01 (0 -> 15) < Excitation energies: 136 1.509424e+00 4.107383e+01 9.796998e-01 (0 -> 16) < Excitation energies: 137 1.540137e+00 4.190961e+01 9.917402e-01 (0 -> 17) < Excitation energies: 138 1.559836e+00 4.244563e+01 9.960275e-01 (0 -> 18) < Excitation energies: 139 1.645089e+00 4.476550e+01 9.917200e-01 (0 -> 19) < Excitation energies: 140 1.673982e+00 4.555174e+01 9.816070e-01 (0 -> 20) < Excitation energies: 141 1.725263e+00 4.694718e+01 9.778361e-01 (0 -> 21) < Excitation energies: 142 1.793546e+00 4.880527e+01 9.900674e-01 (0 -> 23) < Excitation energies: 143 1.794580e+00 4.883339e+01 9.940952e-01 (0 -> 22) < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total dipole moment: 0 -1.387162e+01 5.666255e+00 -1.149678e-01 1.498471e+01 -3.525815e+01 1.440219e+01 -2.922191e-01 3.808734e+01 < Total dipole moment: 1 -1.408137e+01 5.322998e+00 -1.212525e-01 1.505436e+01 -3.579127e+01 1.352971e+01 -3.081933e-01 3.826439e+01 < Total dipole moment: 2 -1.364716e+01 5.096618e+00 -1.057310e-01 1.456818e+01 -3.468763e+01 1.295431e+01 -2.687414e-01 3.702862e+01 < Total dipole moment: 3 -1.443644e+01 5.769829e+00 -1.486019e-01 1.554747e+01 -3.669377e+01 1.466544e+01 -3.777085e-01 3.951772e+01 < Total dipole moment: 4 -1.467515e+01 5.849505e+00 -1.383852e-01 1.579860e+01 -3.730052e+01 1.486796e+01 -3.517402e-01 4.015605e+01 < Total dipole moment: 5 -1.370448e+01 5.143936e+00 -1.087994e-01 1.463847e+01 -3.483333e+01 1.307458e+01 -2.765407e-01 3.720729e+01 < Total dipole moment: 6 -1.425089e+01 5.624323e+00 -1.319602e-01 1.532118e+01 -3.622217e+01 1.429561e+01 -3.354095e-01 3.894255e+01 < Total dipole moment: 7 -1.328373e+01 4.942362e+00 -9.415663e-02 1.417369e+01 -3.376389e+01 1.256223e+01 -2.393223e-01 3.602592e+01 < Total dipole moment: 8 -1.327757e+01 5.313902e+00 -9.222651e-02 1.430175e+01 -3.374823e+01 1.350659e+01 -2.344165e-01 3.635142e+01 < Total dipole moment: 9 -1.398696e+01 5.610779e+00 -1.243413e-01 1.507088e+01 -3.555132e+01 1.426118e+01 -3.160441e-01 3.830636e+01 < Total dipole moment: 10 -1.416860e+01 5.663982e+00 -1.173655e-01 1.525921e+01 -3.601299e+01 1.439641e+01 -2.983135e-01 3.878506e+01 < Total dipole moment: 11 -1.382752e+01 5.466905e+00 -1.332822e-01 1.486961e+01 -3.514607e+01 1.389549e+01 -3.387695e-01 3.779478e+01 < Total dipole moment: 12 -1.472163e+01 5.870767e+00 -1.131568e-01 1.584945e+01 -3.741865e+01 1.492200e+01 -2.876159e-01 4.028529e+01 < Total dipole moment: 13 -1.464539e+01 5.767587e+00 -9.929906e-02 1.574047e+01 -3.722488e+01 1.465975e+01 -2.523931e-01 4.000829e+01 < Total dipole moment: 14 -1.299070e+01 5.130692e+00 -8.458829e-02 1.396744e+01 -3.301907e+01 1.304092e+01 -2.150020e-01 3.550170e+01 < Total dipole moment: 15 -1.390588e+01 5.469050e+00 -1.202483e-01 1.494317e+01 -3.534523e+01 1.390094e+01 -3.056409e-01 3.798177e+01 < Total dipole moment: 16 -1.348988e+01 4.815091e+00 -1.183452e-01 1.432396e+01 -3.428786e+01 1.223874e+01 -3.008036e-01 3.640789e+01 < Total dipole moment: 17 -1.466615e+01 5.839044e+00 -1.330857e-01 1.578632e+01 -3.727764e+01 1.484137e+01 -3.382701e-01 4.012484e+01 < Total dipole moment: 18 -1.357064e+01 5.383798e+00 -1.183936e-01 1.460005e+01 -3.449313e+01 1.368425e+01 -3.009266e-01 3.710964e+01 < Total dipole moment: 19 -1.334774e+01 5.300026e+00 -9.127962e-02 1.436179e+01 -3.392659e+01 1.347132e+01 -2.320097e-01 3.650402e+01 < Total dipole moment: 20 -1.422888e+01 5.587368e+00 -1.043523e-01 1.528694e+01 -3.616621e+01 1.420168e+01 -2.652372e-01 3.885554e+01 < Total dipole moment: 21 -1.462096e+01 5.921502e+00 -1.312648e-01 1.577511e+01 -3.716279e+01 1.505096e+01 -3.336418e-01 4.009633e+01 < Total dipole moment: 22 -1.348001e+01 5.587476e+00 -1.028227e-01 1.459250e+01 -3.426277e+01 1.420195e+01 -2.613493e-01 3.709045e+01 < Total dipole moment: 23 -1.365619e+01 5.454748e+00 -9.401562e-02 1.470560e+01 -3.471059e+01 1.386459e+01 -2.389639e-01 3.737792e+01 < Total dipole moment: 24 -1.368008e+01 5.748011e+00 -9.964682e-02 1.483894e+01 -3.477131e+01 1.460999e+01 -2.532770e-01 3.771684e+01 < Total dipole moment: 25 -1.292578e+01 4.438565e+00 -1.086730e-01 1.366706e+01 -3.285407e+01 1.128171e+01 -2.762194e-01 3.473821e+01 < Total dipole moment: 26 -1.406023e+01 5.358522e+00 -1.318986e-01 1.504730e+01 -3.573755e+01 1.362001e+01 -3.352530e-01 3.824643e+01 < Total dipole moment: 27 -1.368128e+01 5.099340e+00 -1.433362e-01 1.460142e+01 -3.477436e+01 1.296123e+01 -3.643244e-01 3.711311e+01 < Total dipole moment: 28 -1.407254e+01 5.644558e+00 -1.316422e-01 1.516294e+01 -3.576883e+01 1.434704e+01 -3.346012e-01 3.854035e+01 < Total dipole moment: 29 -1.332160e+01 5.323744e+00 -9.580385e-02 1.434630e+01 -3.386013e+01 1.353161e+01 -2.435092e-01 3.646467e+01 < Total dipole moment: 30 -1.432273e+01 5.932655e+00 -1.146818e-01 1.550323e+01 -3.640476e+01 1.507931e+01 -2.914921e-01 3.940529e+01 < Total dipole moment: 31 -1.430638e+01 5.638197e+00 -1.214046e-01 1.537780e+01 -3.636321e+01 1.433087e+01 -3.085798e-01 3.908647e+01 < Total dipole moment: 32 -1.517252e+01 6.399270e+00 -1.329991e-01 1.646735e+01 -3.856470e+01 1.626533e+01 -3.380501e-01 4.185584e+01 < Total dipole moment: 33 -1.518310e+01 6.370727e+00 -1.237716e-01 1.646597e+01 -3.859161e+01 1.619278e+01 -3.145962e-01 4.185232e+01 < Total dipole moment: 34 -1.441822e+01 6.062816e+00 -1.158170e-01 1.564149e+01 -3.664746e+01 1.541014e+01 -2.943776e-01 3.975671e+01 < Total dipole moment: 35 -1.409924e+01 5.913647e+00 -1.257415e-01 1.528972e+01 -3.583670e+01 1.503100e+01 -3.196031e-01 3.886260e+01 < Total dipole moment: 36 -1.426960e+01 6.044575e+00 -1.158817e-01 1.549748e+01 -3.626971e+01 1.536378e+01 -2.945419e-01 3.939066e+01 < Total dipole moment: 37 -1.403794e+01 5.512132e+00 -1.244575e-01 1.508187e+01 -3.568090e+01 1.401044e+01 -3.163394e-01 3.833431e+01 < Total dipole moment: 38 -1.449236e+01 6.104051e+00 -1.190600e-01 1.572584e+01 -3.683591e+01 1.551495e+01 -3.026204e-01 3.997111e+01 < Total dipole moment: 39 -1.388190e+01 5.930634e+00 -1.242334e-01 1.509619e+01 -3.528427e+01 1.507417e+01 -3.157698e-01 3.837069e+01 < Total dipole moment: 40 -1.380810e+01 5.619512e+00 -1.156626e-01 1.490825e+01 -3.509669e+01 1.428338e+01 -2.939852e-01 3.789299e+01 < Total dipole moment: 41 -1.387046e+01 5.560607e+00 -1.189716e-01 1.494403e+01 -3.525519e+01 1.413366e+01 -3.023956e-01 3.798395e+01 < Total dipole moment: 42 -1.394180e+01 5.752635e+00 -1.308523e-01 1.508256e+01 -3.543652e+01 1.462174e+01 -3.325934e-01 3.833605e+01 < Total dipole moment: 43 -1.418264e+01 5.983764e+00 -1.165411e-01 1.539371e+01 -3.604868e+01 1.520922e+01 -2.962181e-01 3.912692e+01 < Total dipole moment: 44 -1.480724e+01 6.134357e+00 -1.164450e-01 1.602804e+01 -3.763625e+01 1.559198e+01 -2.959738e-01 4.073923e+01 < Total dipole moment: 45 -1.392995e+01 5.723768e+00 -1.205899e-01 1.506053e+01 -3.540640e+01 1.454837e+01 -3.065089e-01 3.828005e+01 < Total dipole moment: 46 -1.384481e+01 5.832591e+00 -1.073007e-01 1.502363e+01 -3.519001e+01 1.482497e+01 -2.727312e-01 3.818627e+01 < Total dipole moment: 47 -1.339801e+01 5.137822e+00 -1.294630e-01 1.434993e+01 -3.405435e+01 1.305904e+01 -3.290622e-01 3.647390e+01 < Total dipole moment: 48 -1.436525e+01 5.974375e+00 -1.144535e-01 1.555849e+01 -3.651282e+01 1.518535e+01 -2.909118e-01 3.954574e+01 < Total dipole moment: 49 -1.452432e+01 6.077389e+00 -1.259502e-01 1.574504e+01 -3.691715e+01 1.544719e+01 -3.201335e-01 4.001992e+01 < Total dipole moment: 50 -1.451931e+01 5.639904e+00 -1.019846e-01 1.557656e+01 -3.690442e+01 1.433521e+01 -2.592190e-01 3.959168e+01 < Total dipole moment: 51 -1.378901e+01 5.818549e+00 -1.082453e-01 1.496676e+01 -3.504817e+01 1.478928e+01 -2.751321e-01 3.804172e+01 < Total dipole moment: 52 -1.363293e+01 5.795645e+00 -1.090599e-01 1.481412e+01 -3.465145e+01 1.473106e+01 -2.772027e-01 3.765374e+01 < Total dipole moment: 53 -1.391904e+01 5.235920e+00 -1.307816e-01 1.487184e+01 -3.537869e+01 1.330838e+01 -3.324138e-01 3.780046e+01 < Total dipole moment: 54 -1.398103e+01 5.990482e+00 -1.154905e-01 1.521080e+01 -3.553625e+01 1.522629e+01 -2.935477e-01 3.866201e+01 < Total dipole moment: 55 -1.387760e+01 5.867877e+00 -1.142251e-01 1.506761e+01 -3.527335e+01 1.491466e+01 -2.903314e-01 3.829805e+01 < Total dipole moment: 56 -1.388687e+01 5.929925e+00 -1.096618e-01 1.510037e+01 -3.529691e+01 1.507237e+01 -2.787326e-01 3.838132e+01 < Total dipole moment: 57 -1.502877e+01 6.413816e+00 -1.185614e-01 1.634059e+01 -3.819933e+01 1.630230e+01 -3.013531e-01 4.153365e+01 < Total dipole moment: 58 -1.517177e+01 6.337543e+00 -1.127134e-01 1.644262e+01 -3.856279e+01 1.610843e+01 -2.864889e-01 4.179297e+01 < Total dipole moment: 59 -1.400939e+01 5.316901e+00 -9.235387e-02 1.498469e+01 -3.560833e+01 1.351422e+01 -2.347402e-01 3.808730e+01 < Total dipole moment: 60 -1.396430e+01 5.328342e+00 -1.305697e-01 1.494690e+01 -3.549371e+01 1.354330e+01 -3.318751e-01 3.799124e+01 < Total dipole moment: 61 -1.455116e+01 5.608333e+00 -1.030774e-01 1.559488e+01 -3.698537e+01 1.425496e+01 -2.619966e-01 3.963824e+01 < Total dipole moment: 62 -1.413445e+01 6.022951e+00 -1.100783e-01 1.536460e+01 -3.592621e+01 1.530882e+01 -2.797912e-01 3.905292e+01 < Total dipole moment: 63 -1.340308e+01 5.718897e+00 -9.867071e-02 1.457251e+01 -3.406723e+01 1.453599e+01 -2.507960e-01 3.703963e+01 < Total dipole moment: 64 -1.559773e+01 6.717910e+00 -1.257567e-01 1.698338e+01 -3.964548e+01 1.707523e+01 -3.196416e-01 4.316746e+01 < Total dipole moment: 65 -1.436354e+01 5.537078e+00 -1.192908e-01 1.539431e+01 -3.650850e+01 1.407385e+01 -3.032069e-01 3.912845e+01 < Total dipole moment: 66 -1.525119e+01 6.449906e+00 -1.136771e-01 1.655938e+01 -3.876466e+01 1.639403e+01 -2.889383e-01 4.208974e+01 < Total dipole moment: 67 -1.495478e+01 6.171658e+00 -1.276087e-01 1.617872e+01 -3.801126e+01 1.568679e+01 -3.243490e-01 4.112222e+01 < Total dipole moment: 68 -1.494166e+01 6.216593e+00 -1.189090e-01 1.618374e+01 -3.797793e+01 1.580101e+01 -3.022366e-01 4.113498e+01 < Total dipole moment: 69 -1.370540e+01 5.324294e+00 -1.236617e-01 1.470379e+01 -3.483567e+01 1.353301e+01 -3.143167e-01 3.737332e+01 < Total dipole moment: 70 -1.412113e+01 5.723876e+00 -1.159258e-01 1.523753e+01 -3.589233e+01 1.454864e+01 -2.946541e-01 3.872995e+01 < Total dipole moment: 71 -1.395040e+01 6.123111e+00 -1.076865e-01 1.523541e+01 -3.545839e+01 1.556340e+01 -2.737118e-01 3.872457e+01 < Total dipole moment: 72 -1.478300e+01 6.347746e+00 -1.212886e-01 1.608868e+01 -3.757464e+01 1.613436e+01 -3.082849e-01 4.089335e+01 < Total dipole moment: 73 -1.404207e+01 5.290486e+00 -9.377536e-02 1.500593e+01 -3.569140e+01 1.344708e+01 -2.383532e-01 3.814127e+01 < Total dipole moment: 74 -1.402297e+01 6.196282e+00 -1.061213e-01 1.533130e+01 -3.564283e+01 1.574938e+01 -2.697334e-01 3.896828e+01 < Total dipole moment: 75 -1.352495e+01 5.951436e+00 -9.808514e-02 1.477679e+01 -3.437700e+01 1.512705e+01 -2.493076e-01 3.755885e+01 < Total dipole moment: 76 -1.384498e+01 5.213634e+00 -1.097208e-01 1.479451e+01 -3.519043e+01 1.325174e+01 -2.788826e-01 3.760389e+01 < Total dipole moment: 77 -1.354874e+01 5.870021e+00 -1.092200e-01 1.476609e+01 -3.443747e+01 1.492011e+01 -2.776095e-01 3.753167e+01 < Total dipole moment: 78 -1.352838e+01 5.467404e+00 -1.289296e-01 1.459199e+01 -3.438572e+01 1.389676e+01 -3.277063e-01 3.708915e+01 < Total dipole moment: 79 -1.458386e+01 6.048157e+00 -1.157338e-01 1.578869e+01 -3.706849e+01 1.537289e+01 -2.941661e-01 4.013085e+01 < Total dipole moment: 80 -1.467549e+01 6.442983e+00 -1.130712e-01 1.602793e+01 -3.730137e+01 1.637643e+01 -2.873984e-01 4.073896e+01 < Total dipole moment: 81 -1.343516e+01 5.338405e+00 -1.276476e-01 1.445746e+01 -3.414877e+01 1.356887e+01 -3.244480e-01 3.674722e+01 < Total dipole moment: 82 -1.479192e+01 6.066458e+00 -1.276321e-01 1.598809e+01 -3.759732e+01 1.541940e+01 -3.244085e-01 4.063769e+01 < Total dipole moment: 83 -1.504833e+01 6.777771e+00 -1.214799e-01 1.650470e+01 -3.824904e+01 1.722738e+01 -3.087712e-01 4.195077e+01 < Total dipole moment: 84 -1.474965e+01 6.195338e+00 -1.166804e-01 1.599837e+01 -3.748987e+01 1.574698e+01 -2.965720e-01 4.066381e+01 < Total dipole moment: 85 -1.495915e+01 6.484718e+00 -1.256692e-01 1.630471e+01 -3.802237e+01 1.648251e+01 -3.194192e-01 4.144244e+01 < Total dipole moment: 86 -1.435510e+01 6.237669e+00 -1.209260e-01 1.565222e+01 -3.648703e+01 1.585458e+01 -3.073632e-01 3.978398e+01 < Total dipole moment: 87 -1.444397e+01 6.035709e+00 -1.166611e-01 1.565476e+01 -3.671291e+01 1.534124e+01 -2.965231e-01 3.979045e+01 < Total dipole moment: 88 -1.458355e+01 6.158819e+00 -1.342336e-01 1.583127e+01 -3.706769e+01 1.565416e+01 -3.411878e-01 4.023907e+01 < Total dipole moment: 89 -1.439297e+01 6.192032e+00 -1.210194e-01 1.566887e+01 -3.658328e+01 1.573858e+01 -3.076007e-01 3.982629e+01 < Total dipole moment: 90 -1.433192e+01 6.202571e+00 -1.213398e-01 1.561699e+01 -3.642811e+01 1.576537e+01 -3.084150e-01 3.969445e+01 < Total dipole moment: 91 -1.460561e+01 6.411814e+00 -1.123389e-01 1.595142e+01 -3.712377e+01 1.629721e+01 -2.855370e-01 4.054448e+01 < Total dipole moment: 92 -1.490934e+01 6.116375e+00 -1.169780e-01 1.611559e+01 -3.789578e+01 1.554628e+01 -2.973284e-01 4.096176e+01 < Total dipole moment: 93 -1.497692e+01 6.135247e+00 -1.176933e-01 1.618528e+01 -3.806754e+01 1.559425e+01 -2.991467e-01 4.113888e+01 < Total dipole moment: 94 -1.462352e+01 5.922100e+00 -1.329355e-01 1.577771e+01 -3.716928e+01 1.505248e+01 -3.378885e-01 4.010295e+01 < Total dipole moment: 95 -1.445835e+01 5.894156e+00 -1.185692e-01 1.561406e+01 -3.674946e+01 1.498145e+01 -3.013729e-01 3.968700e+01 < Total dipole moment: 96 -1.511466e+01 6.320507e+00 -1.156134e-01 1.638338e+01 -3.841765e+01 1.606513e+01 -2.938600e-01 4.164241e+01 < Total dipole moment: 97 -1.416019e+01 5.758738e+00 -1.326194e-01 1.528698e+01 -3.599163e+01 1.463726e+01 -3.370850e-01 3.885563e+01 < Total dipole moment: 98 -1.574098e+01 6.048382e+00 -1.092052e-01 1.686337e+01 -4.000959e+01 1.537346e+01 -2.775720e-01 4.286243e+01 < Total dipole moment: 99 -1.513437e+01 6.177159e+00 -1.169259e-01 1.634687e+01 -3.846773e+01 1.570078e+01 -2.971960e-01 4.154960e+01 < Total dipole moment: 100 -1.473096e+01 6.077909e+00 -1.151553e-01 1.593598e+01 -3.744237e+01 1.544851e+01 -2.926956e-01 4.050522e+01 < Total dipole moment: 101 -1.514035e+01 6.225196e+00 -1.234295e-01 1.637066e+01 -3.848294e+01 1.582287e+01 -3.137267e-01 4.161007e+01 < Total dipole moment: 102 -1.520185e+01 5.730030e+00 -1.006678e-01 1.624622e+01 -3.863926e+01 1.456429e+01 -2.558722e-01 4.129378e+01 < Total dipole moment: 103 -1.519969e+01 6.313322e+00 -1.225382e-01 1.645915e+01 -3.863377e+01 1.604687e+01 -3.114610e-01 4.183500e+01 < Total dipole moment: 104 -1.496770e+01 5.718750e+00 -1.155144e-01 1.602340e+01 -3.804410e+01 1.453561e+01 -2.936083e-01 4.072744e+01 < Total dipole moment: 105 -1.487167e+01 6.339587e+00 -1.211758e-01 1.616699e+01 -3.780002e+01 1.611363e+01 -3.079982e-01 4.109240e+01 < Total dipole moment: 106 -1.490077e+01 6.141233e+00 -1.171733e-01 1.611711e+01 -3.787398e+01 1.560946e+01 -2.978248e-01 4.096562e+01 < Total dipole moment: 107 -1.493220e+01 6.424859e+00 -1.182537e-01 1.625618e+01 -3.795388e+01 1.633037e+01 -3.005710e-01 4.131910e+01 < Total dipole moment: 108 -1.580309e+01 6.467349e+00 -1.344291e-01 1.707578e+01 -4.016746e+01 1.643836e+01 -3.416847e-01 4.340232e+01 < Total dipole moment: 109 -1.491097e+01 6.274981e+00 -1.245311e-01 1.617801e+01 -3.789992e+01 1.594941e+01 -3.165266e-01 4.112041e+01 < Total dipole moment: 110 -1.466884e+01 6.051445e+00 -1.298534e-01 1.586857e+01 -3.728447e+01 1.538124e+01 -3.300546e-01 4.033390e+01 < Total dipole moment: 111 -1.443513e+01 5.391463e+00 -1.062493e-01 1.540948e+01 -3.669045e+01 1.370374e+01 -2.700588e-01 3.916701e+01 < Total dipole moment: 112 -1.586119e+01 6.475734e+00 -1.240584e-01 1.713265e+01 -4.031513e+01 1.645968e+01 -3.153250e-01 4.354687e+01 < Total dipole moment: 113 -1.499652e+01 6.310677e+00 -1.255308e-01 1.627071e+01 -3.811735e+01 1.604014e+01 -3.190674e-01 4.135602e+01 < Total dipole moment: 114 -1.508064e+01 6.466377e+00 -1.199418e-01 1.640896e+01 -3.833117e+01 1.643590e+01 -3.048618e-01 4.170744e+01 < Total dipole moment: 115 -1.565036e+01 6.383998e+00 -1.258421e-01 1.690281e+01 -3.977925e+01 1.622651e+01 -3.198588e-01 4.296266e+01 < Total dipole moment: 116 -1.467990e+01 6.446088e+00 -1.295727e-01 1.603335e+01 -3.731259e+01 1.638433e+01 -3.293410e-01 4.075272e+01 < Total dipole moment: 117 -1.528417e+01 6.253356e+00 -1.238757e-01 1.651441e+01 -3.884850e+01 1.589445e+01 -3.148606e-01 4.197546e+01 < Total dipole moment: 118 -1.502933e+01 6.321772e+00 -1.296982e-01 1.630529e+01 -3.820075e+01 1.606835e+01 -3.296600e-01 4.144391e+01 < Total dipole moment: 119 -1.531076e+01 6.272804e+00 -1.293562e-01 1.654643e+01 -3.891608e+01 1.594388e+01 -3.287907e-01 4.205683e+01 < Total dipole moment: 120 -1.513963e+01 6.263937e+00 -1.283354e-01 1.638481e+01 -3.848112e+01 1.592134e+01 -3.261961e-01 4.164603e+01 < Total dipole moment: 121 -1.531218e+01 6.131746e+00 -1.307556e-01 1.649480e+01 -3.891969e+01 1.558535e+01 -3.323476e-01 4.192560e+01 < Total dipole moment: 122 -1.477031e+01 5.939063e+00 -1.296285e-01 1.592016e+01 -3.754240e+01 1.509560e+01 -3.294827e-01 4.046501e+01 < Total dipole moment: 123 -1.623857e+01 6.579306e+00 -1.239882e-01 1.752123e+01 -4.127433e+01 1.672293e+01 -3.151467e-01 4.453455e+01 < Total dipole moment: 124 -1.638652e+01 6.765363e+00 -1.225998e-01 1.772860e+01 -4.165039e+01 1.719584e+01 -3.116177e-01 4.506161e+01 < Total dipole moment: 125 -1.576903e+01 6.406779e+00 -1.228511e-01 1.702129e+01 -4.008089e+01 1.628441e+01 -3.122565e-01 4.326382e+01 < Total dipole moment: 126 -1.567506e+01 6.337772e+00 -1.282447e-01 1.690832e+01 -3.984204e+01 1.610901e+01 -3.259656e-01 4.297667e+01 < Total dipole moment: 127 -1.565170e+01 6.448066e+00 -1.290102e-01 1.692837e+01 -3.978265e+01 1.638935e+01 -3.279113e-01 4.302764e+01 < Total dipole moment: 128 -1.589365e+01 6.851778e+00 -1.210156e-01 1.730808e+01 -4.039763e+01 1.741548e+01 -3.075911e-01 4.399275e+01 < Total dipole moment: 129 -1.516234e+01 6.224190e+00 -1.269318e-01 1.639065e+01 -3.853884e+01 1.582032e+01 -3.226285e-01 4.166087e+01 < Total dipole moment: 130 -1.586593e+01 6.779956e+00 -1.195243e-01 1.725427e+01 -4.032717e+01 1.723293e+01 -3.038004e-01 4.385598e+01 < Total dipole moment: 131 -1.525722e+01 6.631193e+00 -1.268668e-01 1.663645e+01 -3.877999e+01 1.685482e+01 -3.224632e-01 4.228565e+01 < Total dipole moment: 132 -1.510873e+01 6.450994e+00 -1.260661e-01 1.642879e+01 -3.840258e+01 1.639679e+01 -3.204282e-01 4.175782e+01 < Total dipole moment: 133 -1.560679e+01 6.029507e+00 -1.214810e-01 1.673146e+01 -3.966852e+01 1.532548e+01 -3.087741e-01 4.252713e+01 < Total dipole moment: 134 -1.506671e+01 5.692180e+00 -1.116048e-01 1.610650e+01 -3.829577e+01 1.446808e+01 -2.836713e-01 4.093864e+01 < Total dipole moment: 135 -1.594792e+01 6.517100e+00 -1.484727e-01 1.722878e+01 -4.053558e+01 1.656482e+01 -3.773800e-01 4.379120e+01 < Total dipole moment: 136 -1.623251e+01 6.611346e+00 -1.386055e-01 1.752779e+01 -4.125894e+01 1.680437e+01 -3.523002e-01 4.455121e+01 < Total dipole moment: 137 -1.584243e+01 6.383525e+00 -1.369428e-01 1.708072e+01 -4.026746e+01 1.622531e+01 -3.480739e-01 4.341486e+01 < Total dipole moment: 138 -1.532900e+01 6.190608e+00 -1.358470e-01 1.653240e+01 -3.896244e+01 1.573496e+01 -3.452887e-01 4.202118e+01 < Total dipole moment: 139 -1.628276e+01 6.621241e+00 -1.350829e-01 1.757804e+01 -4.138666e+01 1.682952e+01 -3.433464e-01 4.467892e+01 < Total dipole moment: 140 -1.629381e+01 6.759518e+00 -1.345393e-01 1.764079e+01 -4.141473e+01 1.718098e+01 -3.419648e-01 4.483841e+01 < Total dipole moment: 141 -1.565378e+01 6.401569e+00 -1.335436e-01 1.691268e+01 -3.978796e+01 1.627117e+01 -3.394339e-01 4.298776e+01 < Total dipole moment: 142 -1.574117e+01 6.764990e+00 -1.314207e-01 1.713379e+01 -4.001006e+01 1.719489e+01 -3.340381e-01 4.354975e+01 < Total dipole moment: 143 -1.587150e+01 6.942891e+00 -1.318183e-01 1.732413e+01 -4.034133e+01 1.764707e+01 -3.350489e-01 4.403356e+01 < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic dipole moment: 0 -2.769254e+01 1.111650e+01 -2.279150e-01 2.984134e+01 -7.038744e+01 2.825533e+01 -5.793022e-01 7.584913e+01 < Electronic dipole moment: 1 -2.790229e+01 1.077324e+01 -2.341997e-01 2.991079e+01 -7.092056e+01 2.738286e+01 -5.952764e-01 7.602566e+01 < Electronic dipole moment: 2 -2.746808e+01 1.054686e+01 -2.186781e-01 2.942414e+01 -6.981692e+01 2.680746e+01 -5.558245e-01 7.478871e+01 < Electronic dipole moment: 3 -2.825736e+01 1.122007e+01 -2.615491e-01 3.040455e+01 -7.182305e+01 2.851859e+01 -6.647916e-01 7.728068e+01 < Electronic dipole moment: 4 -2.849607e+01 1.129975e+01 -2.513324e-01 3.065573e+01 -7.242980e+01 2.872110e+01 -6.388233e-01 7.791910e+01 < Electronic dipole moment: 5 -2.752541e+01 1.059418e+01 -2.217466e-01 2.949464e+01 -6.996262e+01 2.692773e+01 -5.636238e-01 7.496791e+01 < Electronic dipole moment: 6 -2.807182e+01 1.107457e+01 -2.449074e-01 3.017835e+01 -7.135146e+01 2.814875e+01 -6.224925e-01 7.670574e+01 < Electronic dipole moment: 7 -2.710466e+01 1.039261e+01 -2.071038e-01 2.902949e+01 -6.889318e+01 2.641538e+01 -5.264054e-01 7.378563e+01 < Electronic dipole moment: 8 -2.709849e+01 1.076415e+01 -2.051737e-01 2.915883e+01 -6.887751e+01 2.735974e+01 -5.214995e-01 7.411436e+01 < Electronic dipole moment: 9 -2.780788e+01 1.106102e+01 -2.372885e-01 2.992793e+01 -7.068061e+01 2.811432e+01 -6.031272e-01 7.606923e+01 < Electronic dipole moment: 10 -2.798952e+01 1.111423e+01 -2.303127e-01 3.011631e+01 -7.114227e+01 2.824955e+01 -5.853966e-01 7.654804e+01 < Electronic dipole moment: 11 -2.764845e+01 1.091715e+01 -2.462293e-01 2.972678e+01 -7.027535e+01 2.774863e+01 -6.258526e-01 7.555795e+01 < Electronic dipole moment: 12 -2.854255e+01 1.132101e+01 -2.261039e-01 3.070657e+01 -7.254794e+01 2.877515e+01 -5.746990e-01 7.804834e+01 < Electronic dipole moment: 13 -2.846631e+01 1.121783e+01 -2.122462e-01 3.059764e+01 -7.235416e+01 2.851289e+01 -5.394762e-01 7.777147e+01 < Electronic dipole moment: 14 -2.681162e+01 1.058094e+01 -1.975354e-01 2.882461e+01 -6.814835e+01 2.689406e+01 -5.020851e-01 7.326487e+01 < Electronic dipole moment: 15 -2.772680e+01 1.091929e+01 -2.331955e-01 2.980035e+01 -7.047451e+01 2.775408e+01 -5.927240e-01 7.574495e+01 < Electronic dipole moment: 16 -2.731080e+01 1.026534e+01 -2.312924e-01 2.917722e+01 -6.941714e+01 2.609189e+01 -5.878867e-01 7.416112e+01 < Electronic dipole moment: 17 -2.848707e+01 1.128929e+01 -2.460328e-01 3.064346e+01 -7.240692e+01 2.869452e+01 -6.253532e-01 7.788793e+01 < Electronic dipole moment: 18 -2.739156e+01 1.083404e+01 -2.313408e-01 2.945722e+01 -6.962242e+01 2.753739e+01 -5.880097e-01 7.487279e+01 < Electronic dipole moment: 19 -2.716867e+01 1.075027e+01 -2.042268e-01 2.921894e+01 -6.905587e+01 2.732447e+01 -5.190928e-01 7.426715e+01 < Electronic dipole moment: 20 -2.804980e+01 1.103761e+01 -2.172995e-01 3.014411e+01 -7.129550e+01 2.805482e+01 -5.523203e-01 7.661871e+01 < Electronic dipole moment: 21 -2.844188e+01 1.137175e+01 -2.442119e-01 3.063196e+01 -7.229208e+01 2.890410e+01 -6.207249e-01 7.785870e+01 < Electronic dipole moment: 22 -2.730093e+01 1.103772e+01 -2.157699e-01 2.944858e+01 -6.939206e+01 2.805509e+01 -5.484324e-01 7.485083e+01 < Electronic dipole moment: 23 -2.747712e+01 1.090499e+01 -2.069628e-01 2.956271e+01 -6.983987e+01 2.771773e+01 -5.260470e-01 7.514092e+01 < Electronic dipole moment: 24 -2.750101e+01 1.119826e+01 -2.125940e-01 2.969430e+01 -6.990060e+01 2.846313e+01 -5.403601e-01 7.547540e+01 < Electronic dipole moment: 25 -2.674671e+01 9.888810e+00 -2.216202e-01 2.851708e+01 -6.798336e+01 2.513485e+01 -5.633025e-01 7.248321e+01 < Electronic dipole moment: 26 -2.788115e+01 1.080877e+01 -2.448458e-01 2.990398e+01 -7.086684e+01 2.747315e+01 -6.223360e-01 7.600836e+01 < Electronic dipole moment: 27 -2.750221e+01 1.054958e+01 -2.562834e-01 2.945727e+01 -6.990365e+01 2.681437e+01 -6.514075e-01 7.487293e+01 < Electronic dipole moment: 28 -2.789346e+01 1.109480e+01 -2.445894e-01 3.001999e+01 -7.089812e+01 2.820018e+01 -6.216843e-01 7.630321e+01 < Electronic dipole moment: 29 -2.714252e+01 1.077399e+01 -2.087510e-01 2.920340e+01 -6.898942e+01 2.738475e+01 -5.305922e-01 7.422766e+01 < Electronic dipole moment: 30 -2.814365e+01 1.138290e+01 -2.276290e-01 3.035931e+01 -7.153405e+01 2.893245e+01 -5.785752e-01 7.716567e+01 < Electronic dipole moment: 31 -2.812731e+01 1.108844e+01 -2.343518e-01 3.023498e+01 -7.149250e+01 2.818401e+01 -5.956629e-01 7.684966e+01 < Electronic dipole moment: 32 -2.899344e+01 1.184951e+01 -2.459463e-01 3.132237e+01 -7.369399e+01 3.011847e+01 -6.251332e-01 7.961355e+01 < Electronic dipole moment: 33 -2.900403e+01 1.182097e+01 -2.367188e-01 3.132132e+01 -7.372089e+01 3.004592e+01 -6.016793e-01 7.961086e+01 < Electronic dipole moment: 34 -2.823914e+01 1.151306e+01 -2.287642e-01 3.049675e+01 -7.177675e+01 2.926329e+01 -5.814607e-01 7.751503e+01 < Electronic dipole moment: 35 -2.792016e+01 1.136389e+01 -2.386887e-01 3.014515e+01 -7.096598e+01 2.888414e+01 -6.066862e-01 7.662136e+01 < Electronic dipole moment: 36 -2.809052e+01 1.149482e+01 -2.288288e-01 3.035228e+01 -7.139900e+01 2.921692e+01 -5.816250e-01 7.714781e+01 < Electronic dipole moment: 37 -2.785887e+01 1.096238e+01 -2.374046e-01 2.993905e+01 -7.081019e+01 2.786359e+01 -6.034225e-01 7.609748e+01 < Electronic dipole moment: 38 -2.831328e+01 1.155430e+01 -2.320071e-01 3.058100e+01 -7.196519e+01 2.936810e+01 -5.897034e-01 7.772916e+01 < Electronic dipole moment: 39 -2.770282e+01 1.138088e+01 -2.371805e-01 2.995041e+01 -7.041356e+01 2.892731e+01 -6.028529e-01 7.612635e+01 < Electronic dipole moment: 40 -2.762902e+01 1.106976e+01 -2.286098e-01 2.976499e+01 -7.022598e+01 2.813652e+01 -5.810682e-01 7.565507e+01 < Electronic dipole moment: 41 -2.769138e+01 1.101085e+01 -2.319187e-01 2.980109e+01 -7.038448e+01 2.798680e+01 -5.894787e-01 7.574684e+01 < Electronic dipole moment: 42 -2.776272e+01 1.120288e+01 -2.437995e-01 2.993881e+01 -7.056581e+01 2.847488e+01 -6.196765e-01 7.609689e+01 < Electronic dipole moment: 43 -2.800356e+01 1.143401e+01 -2.294883e-01 3.024878e+01 -7.117797e+01 2.906236e+01 -5.833012e-01 7.688475e+01 < Electronic dipole moment: 44 -2.862816e+01 1.158460e+01 -2.293922e-01 3.088409e+01 -7.276554e+01 2.944513e+01 -5.830569e-01 7.849955e+01 < Electronic dipole moment: 45 -2.775087e+01 1.117401e+01 -2.335370e-01 2.991695e+01 -7.053569e+01 2.840151e+01 -5.935920e-01 7.604131e+01 < Electronic dipole moment: 46 -2.766574e+01 1.128284e+01 -2.202478e-01 2.987882e+01 -7.031930e+01 2.867811e+01 -5.598142e-01 7.594440e+01 < Electronic dipole moment: 47 -2.721893e+01 1.058807e+01 -2.424102e-01 2.920678e+01 -6.918363e+01 2.691219e+01 -6.161453e-01 7.423625e+01 < Electronic dipole moment: 48 -2.818617e+01 1.142462e+01 -2.274007e-01 3.041437e+01 -7.164211e+01 2.903849e+01 -5.779949e-01 7.730562e+01 < Electronic dipole moment: 49 -2.834524e+01 1.152763e+01 -2.388973e-01 3.060059e+01 -7.204643e+01 2.930033e+01 -6.072166e-01 7.777896e+01 < Electronic dipole moment: 50 -2.834023e+01 1.109015e+01 -2.149318e-01 3.043364e+01 -7.203370e+01 2.818835e+01 -5.463021e-01 7.735461e+01 < Electronic dipole moment: 51 -2.760993e+01 1.126879e+01 -2.211924e-01 2.982185e+01 -7.017746e+01 2.864242e+01 -5.622152e-01 7.579960e+01 < Electronic dipole moment: 52 -2.745385e+01 1.124589e+01 -2.220071e-01 2.966872e+01 -6.978073e+01 2.858420e+01 -5.642858e-01 7.541038e+01 < Electronic dipole moment: 53 -2.773997e+01 1.068616e+01 -2.437288e-01 2.972809e+01 -7.050797e+01 2.716153e+01 -6.194969e-01 7.556128e+01 < Electronic dipole moment: 54 -2.780196e+01 1.144073e+01 -2.284377e-01 3.006478e+01 -7.066554e+01 2.907943e+01 -5.806308e-01 7.641707e+01 < Electronic dipole moment: 55 -2.769852e+01 1.131812e+01 -2.271723e-01 2.992256e+01 -7.040264e+01 2.876780e+01 -5.774144e-01 7.605558e+01 < Electronic dipole moment: 56 -2.770779e+01 1.138017e+01 -2.226090e-01 2.995462e+01 -7.042619e+01 2.892551e+01 -5.658157e-01 7.613708e+01 < Electronic dipole moment: 57 -2.884969e+01 1.186406e+01 -2.315086e-01 3.119478e+01 -7.332861e+01 3.015544e+01 -5.884362e-01 7.928923e+01 < Electronic dipole moment: 58 -2.899269e+01 1.178779e+01 -2.256606e-01 3.129822e+01 -7.369208e+01 2.996157e+01 -5.735720e-01 7.955217e+01 < Electronic dipole moment: 59 -2.783031e+01 1.076715e+01 -2.053010e-01 2.984125e+01 -7.073762e+01 2.736736e+01 -5.218233e-01 7.584890e+01 < Electronic dipole moment: 60 -2.778522e+01 1.077859e+01 -2.435168e-01 2.980362e+01 -7.062299e+01 2.739644e+01 -6.189582e-01 7.575325e+01 < Electronic dipole moment: 61 -2.837208e+01 1.105858e+01 -2.160245e-01 3.045183e+01 -7.211466e+01 2.810810e+01 -5.490797e-01 7.740085e+01 < Electronic dipole moment: 62 -2.795538e+01 1.147320e+01 -2.230255e-01 3.021899e+01 -7.105549e+01 2.916196e+01 -5.668743e-01 7.680901e+01 < Electronic dipole moment: 63 -2.722400e+01 1.116914e+01 -2.116179e-01 2.942687e+01 -6.919652e+01 2.838913e+01 -5.378791e-01 7.479565e+01 < Electronic dipole moment: 64 -2.941865e+01 1.216815e+01 -2.387038e-01 3.183674e+01 -7.477477e+01 3.092837e+01 -6.067247e-01 8.092094e+01 < Electronic dipole moment: 65 -2.818447e+01 1.098732e+01 -2.322379e-01 3.025127e+01 -7.163778e+01 2.792700e+01 -5.902900e-01 7.689107e+01 < Electronic dipole moment: 66 -2.907211e+01 1.190015e+01 -2.266242e-01 3.141421e+01 -7.389394e+01 3.024717e+01 -5.760214e-01 7.984697e+01 < Electronic dipole moment: 67 -2.877570e+01 1.162190e+01 -2.405558e-01 3.103494e+01 -7.314055e+01 2.953994e+01 -6.114321e-01 7.888296e+01 < Electronic dipole moment: 68 -2.876259e+01 1.166684e+01 -2.318561e-01 3.103958e+01 -7.310722e+01 2.965415e+01 -5.893197e-01 7.889475e+01 < Electronic dipole moment: 69 -2.752633e+01 1.077454e+01 -2.366089e-01 2.956087e+01 -6.996495e+01 2.738615e+01 -6.013998e-01 7.513626e+01 < Electronic dipole moment: 70 -2.794205e+01 1.117412e+01 -2.288730e-01 3.009437e+01 -7.102161e+01 2.840179e+01 -5.817372e-01 7.649228e+01 < Electronic dipole moment: 71 -2.777132e+01 1.157336e+01 -2.206336e-01 3.008717e+01 -7.058768e+01 2.941654e+01 -5.607949e-01 7.647397e+01 < Electronic dipole moment: 72 -2.860392e+01 1.179799e+01 -2.342357e-01 3.094239e+01 -7.270392e+01 2.998751e+01 -5.953680e-01 7.864773e+01 < Electronic dipole moment: 73 -2.786300e+01 1.074073e+01 -2.067225e-01 2.986223e+01 -7.082069e+01 2.730022e+01 -5.254363e-01 7.590222e+01 < Electronic dipole moment: 74 -2.784389e+01 1.164653e+01 -2.190684e-01 3.018231e+01 -7.077212e+01 2.960252e+01 -5.568165e-01 7.671579e+01 < Electronic dipole moment: 75 -2.734587e+01 1.140168e+01 -2.110323e-01 2.962836e+01 -6.950628e+01 2.898019e+01 -5.363907e-01 7.530778e+01 < Electronic dipole moment: 76 -2.766590e+01 1.066388e+01 -2.226680e-01 2.965080e+01 -7.031972e+01 2.710488e+01 -5.659657e-01 7.536483e+01 < Electronic dipole moment: 77 -2.736966e+01 1.132027e+01 -2.221671e-01 2.961919e+01 -6.956676e+01 2.877325e+01 -5.646926e-01 7.528448e+01 < Electronic dipole moment: 78 -2.734930e+01 1.091765e+01 -2.418767e-01 2.944890e+01 -6.951500e+01 2.774990e+01 -6.147894e-01 7.485166e+01 < Electronic dipole moment: 79 -2.840479e+01 1.149840e+01 -2.286810e-01 3.064470e+01 -7.219778e+01 2.922603e+01 -5.812492e-01 7.789106e+01 < Electronic dipole moment: 80 -2.849641e+01 1.189323e+01 -2.260183e-01 3.087953e+01 -7.243066e+01 3.022957e+01 -5.744814e-01 7.848795e+01 < Electronic dipole moment: 81 -2.725608e+01 1.078865e+01 -2.405948e-01 2.931461e+01 -6.927805e+01 2.742202e+01 -6.115311e-01 7.451033e+01 < Electronic dipole moment: 82 -2.861284e+01 1.151670e+01 -2.405793e-01 3.084456e+01 -7.272661e+01 2.927254e+01 -6.114916e-01 7.839908e+01 < Electronic dipole moment: 83 -2.886925e+01 1.222802e+01 -2.344271e-01 3.135304e+01 -7.337833e+01 3.108052e+01 -5.958543e-01 7.969149e+01 < Electronic dipole moment: 84 -2.857057e+01 1.164558e+01 -2.296275e-01 3.085368e+01 -7.261916e+01 2.960012e+01 -5.836551e-01 7.842225e+01 < Electronic dipole moment: 85 -2.878007e+01 1.193496e+01 -2.386163e-01 3.115755e+01 -7.315166e+01 3.033565e+01 -6.065023e-01 7.919460e+01 < Electronic dipole moment: 86 -2.817602e+01 1.168791e+01 -2.338731e-01 3.050492e+01 -7.161632e+01 2.970772e+01 -5.944463e-01 7.753579e+01 < Electronic dipole moment: 87 -2.826489e+01 1.148595e+01 -2.296083e-01 3.051039e+01 -7.184220e+01 2.919439e+01 -5.836062e-01 7.754969e+01 < Electronic dipole moment: 88 -2.840447e+01 1.160906e+01 -2.471808e-01 3.068624e+01 -7.219698e+01 2.950730e+01 -6.282709e-01 7.799667e+01 < Electronic dipole moment: 89 -2.821389e+01 1.164228e+01 -2.339666e-01 3.052246e+01 -7.171256e+01 2.959172e+01 -5.946838e-01 7.758038e+01 < Electronic dipole moment: 90 -2.815284e+01 1.165282e+01 -2.342869e-01 3.047007e+01 -7.155740e+01 2.961851e+01 -5.954981e-01 7.744722e+01 < Electronic dipole moment: 91 -2.842654e+01 1.186206e+01 -2.252860e-01 3.080304e+01 -7.225306e+01 3.015035e+01 -5.726201e-01 7.829353e+01 < Electronic dipole moment: 92 -2.873027e+01 1.156662e+01 -2.299251e-01 3.097205e+01 -7.302507e+01 2.939942e+01 -5.844115e-01 7.872311e+01 < Electronic dipole moment: 93 -2.879784e+01 1.158549e+01 -2.306405e-01 3.104178e+01 -7.319682e+01 2.944739e+01 -5.862297e-01 7.890036e+01 < Electronic dipole moment: 94 -2.844444e+01 1.137234e+01 -2.458827e-01 3.063457e+01 -7.229857e+01 2.890562e+01 -6.249716e-01 7.786532e+01 < Electronic dipole moment: 95 -2.827927e+01 1.134440e+01 -2.315163e-01 3.047074e+01 -7.187875e+01 2.883460e+01 -5.884560e-01 7.744892e+01 < Electronic dipole moment: 96 -2.893559e+01 1.177075e+01 -2.285605e-01 3.123893e+01 -7.354694e+01 2.991827e+01 -5.809430e-01 7.940146e+01 < Electronic dipole moment: 97 -2.798112e+01 1.120898e+01 -2.455666e-01 3.014373e+01 -7.112092e+01 2.849040e+01 -6.241680e-01 7.661773e+01 < Electronic dipole moment: 98 -2.956190e+01 1.149863e+01 -2.221523e-01 3.172024e+01 -7.513888e+01 2.922660e+01 -5.646550e-01 8.062483e+01 < Electronic dipole moment: 99 -2.895529e+01 1.162740e+01 -2.298731e-01 3.120349e+01 -7.359702e+01 2.955392e+01 -5.842791e-01 7.931139e+01 < Electronic dipole moment: 100 -2.855188e+01 1.152815e+01 -2.281024e-01 3.079221e+01 -7.257166e+01 2.930165e+01 -5.797787e-01 7.826601e+01 < Electronic dipole moment: 101 -2.896127e+01 1.167544e+01 -2.363767e-01 3.122702e+01 -7.361222e+01 2.967602e+01 -6.008097e-01 7.937119e+01 < Electronic dipole moment: 102 -2.902277e+01 1.118027e+01 -2.136150e-01 3.110250e+01 -7.376855e+01 2.841743e+01 -5.429553e-01 7.905469e+01 < Electronic dipole moment: 103 -2.902061e+01 1.176357e+01 -2.354853e-01 3.131506e+01 -7.376305e+01 2.990001e+01 -5.985441e-01 7.959495e+01 < Electronic dipole moment: 104 -2.878862e+01 1.116899e+01 -2.284615e-01 3.088014e+01 -7.317339e+01 2.838876e+01 -5.806913e-01 7.848951e+01 < Electronic dipole moment: 105 -2.869259e+01 1.178983e+01 -2.341229e-01 3.102128e+01 -7.292930e+01 2.996677e+01 -5.950812e-01 7.884824e+01 < Electronic dipole moment: 106 -2.872169e+01 1.159148e+01 -2.301204e-01 3.097339e+01 -7.300327e+01 2.946260e+01 -5.849079e-01 7.872652e+01 < Electronic dipole moment: 107 -2.875312e+01 1.187510e+01 -2.312009e-01 3.110970e+01 -7.308316e+01 3.018351e+01 -5.876541e-01 7.907299e+01 < Electronic dipole moment: 108 -2.962401e+01 1.191759e+01 -2.473762e-01 3.193231e+01 -7.529674e+01 3.029151e+01 -6.287678e-01 8.116385e+01 < Electronic dipole moment: 109 -2.873189e+01 1.172523e+01 -2.374783e-01 3.103319e+01 -7.302921e+01 2.980256e+01 -6.036097e-01 7.887853e+01 < Electronic dipole moment: 110 -2.848976e+01 1.150169e+01 -2.428006e-01 3.072481e+01 -7.241376e+01 2.923439e+01 -6.171377e-01 7.809470e+01 < Electronic dipole moment: 111 -2.825605e+01 1.084171e+01 -2.191964e-01 3.026541e+01 -7.181974e+01 2.755688e+01 -5.571419e-01 7.692702e+01 < Electronic dipole moment: 112 -2.968211e+01 1.192598e+01 -2.370055e-01 3.198926e+01 -7.544441e+01 3.031282e+01 -6.024081e-01 8.130861e+01 < Electronic dipole moment: 113 -2.881744e+01 1.176092e+01 -2.384779e-01 3.112589e+01 -7.324664e+01 2.989329e+01 -6.061505e-01 7.911413e+01 < Electronic dipole moment: 114 -2.890156e+01 1.191662e+01 -2.328890e-01 3.126276e+01 -7.346046e+01 3.028904e+01 -5.919449e-01 7.946204e+01 < Electronic dipole moment: 115 -2.947128e+01 1.183424e+01 -2.387893e-01 3.175945e+01 -7.490853e+01 3.007965e+01 -6.069419e-01 8.072448e+01 < Electronic dipole moment: 116 -2.850082e+01 1.189633e+01 -2.425198e-01 3.088492e+01 -7.244188e+01 3.023747e+01 -6.164240e-01 7.850166e+01 < Electronic dipole moment: 117 -2.910510e+01 1.170360e+01 -2.368228e-01 3.137096e+01 -7.397779e+01 2.974759e+01 -6.019437e-01 7.973704e+01 < Electronic dipole moment: 118 -2.885025e+01 1.177202e+01 -2.426454e-01 3.116049e+01 -7.333004e+01 2.992149e+01 -6.167431e-01 7.920209e+01 < Electronic dipole moment: 119 -2.913168e+01 1.172305e+01 -2.423034e-01 3.140292e+01 -7.404537e+01 2.979702e+01 -6.158738e-01 7.981828e+01 < Electronic dipole moment: 120 -2.896056e+01 1.171418e+01 -2.412826e-01 3.124090e+01 -7.361040e+01 2.977448e+01 -6.132792e-01 7.940647e+01 < Electronic dipole moment: 121 -2.913310e+01 1.158199e+01 -2.437027e-01 3.135187e+01 -7.404897e+01 2.943849e+01 -6.194306e-01 7.968851e+01 < Electronic dipole moment: 122 -2.859124e+01 1.138931e+01 -2.425756e-01 3.077717e+01 -7.267169e+01 2.894874e+01 -6.165658e-01 7.822777e+01 < Electronic dipole moment: 123 -3.005949e+01 1.202955e+01 -2.369354e-01 3.237806e+01 -7.640361e+01 3.057607e+01 -6.022298e-01 8.229685e+01 < Electronic dipole moment: 124 -3.020744e+01 1.221561e+01 -2.355470e-01 3.258475e+01 -7.677968e+01 3.104898e+01 -5.987008e-01 8.282220e+01 < Electronic dipole moment: 125 -2.958996e+01 1.185702e+01 -2.357983e-01 3.187805e+01 -7.521018e+01 3.013755e+01 -5.993396e-01 8.102594e+01 < Electronic dipole moment: 126 -2.949598e+01 1.178802e+01 -2.411919e-01 3.176521e+01 -7.497132e+01 2.996216e+01 -6.130487e-01 8.073912e+01 < Electronic dipole moment: 127 -2.947262e+01 1.189831e+01 -2.419574e-01 3.178464e+01 -7.491194e+01 3.024250e+01 -6.149944e-01 8.078852e+01 < Electronic dipole moment: 128 -2.971457e+01 1.230202e+01 -2.339628e-01 3.216131e+01 -7.552691e+01 3.126863e+01 -5.946742e-01 8.174592e+01 < Electronic dipole moment: 129 -2.898326e+01 1.167443e+01 -2.398789e-01 3.124707e+01 -7.366812e+01 2.967346e+01 -6.097116e-01 7.942215e+01 < Electronic dipole moment: 130 -2.968685e+01 1.223020e+01 -2.324714e-01 3.210827e+01 -7.545646e+01 3.108608e+01 -5.908835e-01 8.161109e+01 < Electronic dipole moment: 131 -2.907814e+01 1.208144e+01 -2.398139e-01 3.148900e+01 -7.390928e+01 3.070796e+01 -6.095463e-01 8.003706e+01 < Electronic dipole moment: 132 -2.892965e+01 1.190124e+01 -2.390133e-01 3.128293e+01 -7.353186e+01 3.024994e+01 -6.075113e-01 7.951329e+01 < Electronic dipole moment: 133 -2.942772e+01 1.147975e+01 -2.344282e-01 3.158845e+01 -7.479781e+01 2.917862e+01 -5.958572e-01 8.028984e+01 < Electronic dipole moment: 134 -2.888764e+01 1.114242e+01 -2.245520e-01 3.096287e+01 -7.342506e+01 2.832122e+01 -5.707544e-01 7.869979e+01 < Electronic dipole moment: 135 -2.976884e+01 1.196734e+01 -2.614198e-01 3.208535e+01 -7.566487e+01 3.041796e+01 -6.644631e-01 8.155285e+01 < Electronic dipole moment: 136 -3.005343e+01 1.206159e+01 -2.515527e-01 3.238447e+01 -7.638822e+01 3.065751e+01 -6.393832e-01 8.231314e+01 < Electronic dipole moment: 137 -2.966336e+01 1.183377e+01 -2.498899e-01 3.193768e+01 -7.539674e+01 3.007845e+01 -6.351570e-01 8.117749e+01 < Electronic dipole moment: 138 -2.914992e+01 1.164085e+01 -2.487942e-01 3.138932e+01 -7.409172e+01 2.958810e+01 -6.323718e-01 7.978370e+01 < Electronic dipole moment: 139 -3.010368e+01 1.207149e+01 -2.480300e-01 3.243477e+01 -7.651594e+01 3.068266e+01 -6.304295e-01 8.244097e+01 < Electronic dipole moment: 140 -3.011473e+01 1.220976e+01 -2.474864e-01 3.249671e+01 -7.654402e+01 3.103413e+01 -6.290479e-01 8.259842e+01 < Electronic dipole moment: 141 -2.947471e+01 1.185181e+01 -2.464907e-01 3.176924e+01 -7.491725e+01 3.012431e+01 -6.265170e-01 8.074937e+01 < Electronic dipole moment: 142 -2.956209e+01 1.221523e+01 -2.443678e-01 3.198732e+01 -7.513935e+01 3.104804e+01 -6.211212e-01 8.130368e+01 < Electronic dipole moment: 143 -2.969242e+01 1.239314e+01 -2.447655e-01 3.217592e+01 -7.547062e+01 3.150021e+01 -6.221319e-01 8.178304e+01 < < | from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Transition dipole moment: 0 -> 1 -4.390327e-01 -1.110962e+00 8.051996e-03 1.194592e+00 -1.115910e+00 -2.823783e+00 2.046614e-02 3.036351e+00 < Transition dipole moment: 0 -> 2 -1.847626e-01 -7.917816e-02 -3.884132e-03 2.010510e-01 -4.696199e-01 -2.012508e-01 -9.872481e-03 5.110207e-01 < Transition dipole moment: 0 -> 3 -5.894386e-02 4.507354e-02 1.557564e-02 7.581954e-02 -1.498204e-01 1.145655e-01 3.958933e-02 1.927141e-01 < Transition dipole moment: 0 -> 4 1.121031e-01 -4.670680e-02 6.515594e-04 1.214457e-01 2.849377e-01 -1.187169e-01 1.656099e-03 3.086842e-01 < Transition dipole moment: 0 -> 5 -1.488280e+00 4.637667e-01 -1.842741e-03 1.558865e+00 -3.782832e+00 1.178778e+00 -4.683782e-03 3.962241e+00 < Transition dipole moment: 0 -> 6 3.350323e-02 9.219506e-02 3.361347e-03 9.815139e-02 8.515673e-02 2.343365e-01 8.543694e-03 2.494760e-01 < Transition dipole moment: 0 -> 7 2.316835e-01 5.368914e-01 -6.322453e-03 5.847817e-01 5.888809e-01 1.364642e+00 -1.607008e-02 1.486367e+00 < Transition dipole moment: 0 -> 8 3.329667e-02 -4.226323e-02 1.314315e-01 1.420179e-01 8.463171e-02 -1.074224e-01 3.340655e-01 3.609735e-01 < Transition dipole moment: 0 -> 9 1.625259e-02 -1.364170e-01 5.061204e-02 1.464081e-01 4.130996e-02 -3.467375e-01 1.286430e-01 3.721323e-01 < Transition dipole moment: 0 -> 10 7.783510e-03 3.725520e-02 2.620195e-02 4.620687e-02 1.978371e-02 9.469329e-02 6.659873e-02 1.174462e-01 < Transition dipole moment: 0 -> 11 9.997143e-03 1.419670e-02 -1.852770e-05 1.736345e-02 2.541021e-02 3.608441e-02 -4.709274e-05 4.413350e-02 < Transition dipole moment: 0 -> 12 5.068552e-02 -3.440484e-02 1.314008e-03 6.127350e-02 1.288298e-01 -8.744841e-02 3.339875e-03 1.557417e-01 < Transition dipole moment: 0 -> 13 3.955004e-02 4.787036e-03 1.290808e-01 1.350888e-01 1.005262e-01 1.216743e-02 3.280908e-01 3.433615e-01 < Transition dipole moment: 0 -> 14 5.898056e-02 -5.830725e-02 2.688306e-05 8.293638e-02 1.499137e-01 -1.482023e-01 6.832994e-05 2.108033e-01 < Transition dipole moment: 0 -> 15 1.677198e-01 -8.509899e-02 -1.117729e-03 1.880772e-01 4.263014e-01 -2.163001e-01 -2.840985e-03 4.780446e-01 < Transition dipole moment: 0 -> 16 -7.504541e-01 3.978022e-01 3.795934e-03 8.493776e-01 -1.907464e+00 1.011112e+00 9.648305e-03 2.158903e+00 < Transition dipole moment: 0 -> 17 2.616639e-02 -1.754292e-02 -1.876103e-04 3.150348e-02 6.650833e-02 -4.458967e-02 -4.768579e-04 8.007386e-02 < Transition dipole moment: 0 -> 18 1.302608e-02 -1.990333e-03 2.462012e-02 2.792473e-02 3.310899e-02 -5.058922e-03 6.257812e-02 7.097760e-02 < Transition dipole moment: 0 -> 19 -7.132744e-03 3.685279e-02 3.435273e-05 3.753672e-02 -1.812963e-02 9.367048e-02 8.731595e-05 9.540885e-02 < Transition dipole moment: 0 -> 20 -2.759875e-02 2.006096e-02 2.304991e-01 2.330106e-01 -7.014903e-02 5.098989e-02 5.858703e-01 5.922541e-01 < Transition dipole moment: 0 -> 21 -6.245775e-03 -1.495687e-03 1.618569e-02 1.741330e-02 -1.587518e-02 -3.801657e-03 4.113992e-02 4.426022e-02 < Transition dipole moment: 0 -> 22 -1.640704e-01 -5.828930e-01 -6.492647e-04 6.055442e-01 -4.170255e-01 -1.481567e+00 -1.650267e-03 1.539140e+00 < Transition dipole moment: 0 -> 23 -3.101940e-01 -2.695392e-01 4.791599e-04 4.109403e-01 -7.884346e-01 -6.851005e-01 1.217903e-03 1.044506e+00 < Transition dipole moment: 0 -> 24 -7.071697e-01 2.945913e-01 -1.035926e-02 7.661464e-01 -1.797447e+00 7.487764e-01 -2.633062e-02 1.947350e+00 < Transition dipole moment: 0 -> 25 -1.525947e-02 -7.486913e-03 2.880811e-02 3.344865e-02 -3.878570e-02 -1.902984e-02 7.322292e-02 8.501801e-02 < Transition dipole moment: 0 -> 26 1.364359e-03 -8.803123e-02 2.412729e-05 8.804181e-02 3.467856e-03 -2.237531e-01 6.132546e-05 2.237800e-01 < Transition dipole moment: 0 -> 27 6.482512e-02 -6.827754e-02 -1.609702e-03 9.416321e-02 1.647691e-01 -1.735442e-01 -4.091455e-03 2.393391e-01 < Transition dipole moment: 0 -> 28 8.254371e-03 4.783853e-02 8.805814e-03 4.933763e-02 2.098052e-02 1.215934e-01 2.238215e-02 1.254038e-01 < Transition dipole moment: 0 -> 29 1.389600e-01 3.169844e-01 -2.215550e-01 4.109448e-01 3.532013e-01 8.056941e-01 -5.631367e-01 1.044518e+00 < Transition dipole moment: 0 -> 30 2.870780e-01 7.292749e-01 1.092480e-01 7.913222e-01 7.296796e-01 1.853632e+00 2.776807e-01 2.011341e+00 < Transition dipole moment: 0 -> 31 5.561413e-02 -4.417401e-02 2.924065e-02 7.680684e-02 1.413571e-01 -1.122792e-01 7.432234e-02 1.952236e-01 < Transition dipole moment: 0 -> 32 -1.098318e+00 5.245895e-01 3.216950e-03 1.217172e+00 -2.791646e+00 1.333374e+00 8.176672e-03 3.093742e+00 < Transition dipole moment: 0 -> 33 2.587917e-01 -1.018752e-01 6.936152e-04 2.781226e-01 6.577831e-01 -2.589410e-01 1.762994e-03 7.069174e-01 < Transition dipole moment: 0 -> 34 -9.998893e-02 -2.637267e-01 9.756272e-03 2.822140e-01 -2.541466e-01 -6.703265e-01 2.479798e-02 7.173165e-01 < Transition dipole moment: 0 -> 35 -5.578548e-02 4.710682e-02 -6.867287e-04 7.301742e-02 -1.417926e-01 1.197336e-01 -1.745491e-03 1.855918e-01 < Transition dipole moment: 0 -> 36 9.681237e-02 2.339063e-01 -1.204247e-02 2.534360e-01 2.460726e-01 5.945307e-01 -3.060892e-02 6.441703e-01 < Transition dipole moment: 0 -> 37 2.056277e-02 2.317612e-01 5.312698e-04 2.326722e-01 5.226535e-02 5.890783e-01 1.350353e-03 5.913939e-01 < Transition dipole moment: 0 -> 38 4.440388e-01 1.089859e+00 3.108086e-03 1.176849e+00 1.128634e+00 2.770147e+00 7.899967e-03 2.991253e+00 < Transition dipole moment: 0 -> 39 6.471164e-01 -1.853307e-01 1.345480e-02 6.732668e-01 1.644806e+00 -4.710636e-01 3.419869e-02 1.711274e+00 < Transition dipole moment: 0 -> 40 2.876442e-01 -1.312651e-01 -3.175038e-03 3.161958e-01 7.311188e-01 -3.336427e-01 -8.070144e-03 8.036898e-01 < Transition dipole moment: 0 -> 41 -2.747080e-01 1.059762e-01 1.962583e-03 2.944475e-01 -6.982383e-01 2.693647e-01 4.988390e-03 7.484110e-01 < Transition dipole moment: 0 -> 42 5.202721e-03 1.798673e-02 -2.121886e-02 2.829896e-02 1.322400e-02 4.571772e-02 -5.393297e-02 7.192879e-02 < Transition dipole moment: 0 -> 43 6.635615e-01 3.930531e-02 -5.421298e-03 6.647467e-01 1.686605e+00 9.990416e-02 -1.377957e-02 1.689618e+00 < Transition dipole moment: 0 -> 44 -2.036008e-01 -5.606420e-01 7.856920e-03 5.965186e-01 -5.175017e-01 -1.425010e+00 1.997030e-02 1.516199e+00 < Transition dipole moment: 0 -> 45 2.907854e-02 -9.526527e-03 -2.405384e-04 3.060023e-02 7.391028e-02 -2.421402e-02 -6.113877e-04 7.777803e-02 < Transition dipole moment: 0 -> 46 -1.756428e-01 2.353071e-01 -1.533702e-03 2.936362e-01 -4.464397e-01 5.980911e-01 -3.898283e-03 7.463488e-01 < Transition dipole moment: 0 -> 47 1.401172e-01 4.181391e-01 -2.860990e-02 4.419182e-01 3.561425e-01 1.062804e+00 -7.271914e-02 1.123244e+00 < Transition dipole moment: 0 -> 48 1.639447e-03 -3.066075e-01 3.340109e-04 3.066120e-01 4.167060e-03 -7.793186e-01 8.489713e-04 7.793302e-01 < Transition dipole moment: 0 -> 49 2.849520e-01 6.230545e-01 1.273379e-02 6.852421e-01 7.242758e-01 1.583647e+00 3.236607e-02 1.741712e+00 < Transition dipole moment: 0 -> 50 5.697372e-03 -1.859820e-02 -3.651450e-01 3.656627e-01 1.448128e-02 -4.727192e-02 -9.281063e-01 9.294222e-01 < Transition dipole moment: 0 -> 51 6.125777e-01 -2.548494e-01 9.723587e-03 6.635467e-01 1.557018e+00 -6.477628e-01 2.471490e-02 1.686568e+00 < Transition dipole moment: 0 -> 52 -1.105938e-01 -2.772580e-01 -8.437127e-04 2.985025e-01 -2.811015e-01 -7.047198e-01 -2.144504e-03 7.587178e-01 < Transition dipole moment: 0 -> 53 3.383361e-02 9.558109e-02 -4.799199e-03 1.015061e-01 8.599646e-02 2.429429e-01 -1.219835e-02 2.580028e-01 < Transition dipole moment: 0 -> 54 -2.976175e-03 1.543333e-02 5.514987e-02 5.734591e-02 -7.564683e-03 3.922761e-02 1.401770e-01 1.457588e-01 < Transition dipole moment: 0 -> 55 -4.604448e-02 -1.634313e-01 -1.791134e-03 1.698031e-01 -1.170334e-01 -4.154011e-01 -4.552611e-03 4.315966e-01 < Transition dipole moment: 0 -> 56 -3.471409e-01 -8.646423e-01 -4.747264e-03 9.317380e-01 -8.823443e-01 -2.197702e+00 -1.206634e-02 2.368242e+00 < Transition dipole moment: 0 -> 57 -3.558825e-02 -1.841313e-02 -7.820566e-03 4.082558e-02 -9.045632e-02 -4.680152e-02 -1.987790e-02 1.037683e-01 < Transition dipole moment: 0 -> 58 4.606644e-01 -4.055309e-01 8.315851e-04 6.137326e-01 1.170892e+00 -1.030757e+00 2.113679e-03 1.559953e+00 < Transition dipole moment: 0 -> 59 9.657676e-03 -1.131867e-02 3.040247e-04 1.488205e-02 2.454737e-02 -2.876919e-02 7.727538e-04 3.782640e-02 < Transition dipole moment: 0 -> 60 5.408323e-03 -1.840403e-02 -7.467512e-04 1.919677e-02 1.374659e-02 -4.677838e-02 -1.898053e-03 4.879332e-02 < Transition dipole moment: 0 -> 61 8.751194e-03 -6.085994e-03 -6.336383e-04 1.067821e-02 2.224332e-02 -1.546906e-02 -1.610548e-03 2.714131e-02 < Transition dipole moment: 0 -> 62 3.221184e-02 7.970263e-02 -7.974041e-05 8.596580e-02 8.187435e-02 2.025839e-01 -2.026799e-04 2.185033e-01 < Transition dipole moment: 0 -> 63 -3.384358e-03 -1.209083e-02 -5.982488e-03 1.390799e-02 -8.602183e-03 -3.073183e-02 -1.520597e-02 3.535059e-02 < Transition dipole moment: 0 -> 64 1.913896e-01 1.011046e-01 7.657841e-03 2.165890e-01 4.864640e-01 2.569824e-01 1.946429e-02 5.505143e-01 < Transition dipole moment: 0 -> 65 -6.022192e-04 4.704048e-03 5.139468e-01 5.139687e-01 -1.530689e-03 1.195650e-02 1.306323e+00 1.306378e+00 < Transition dipole moment: 0 -> 66 7.910516e-03 2.398919e-02 -2.865904e-02 3.820207e-02 2.010653e-02 6.097446e-02 -7.284402e-02 9.710000e-02 < Transition dipole moment: 0 -> 67 -6.315844e-02 -1.581526e-01 -3.937864e-03 1.703430e-01 -1.605328e-01 -4.019838e-01 -1.000905e-02 4.329688e-01 < Transition dipole moment: 0 -> 68 7.964068e-02 -1.595769e-01 3.691326e-03 1.783846e-01 2.024265e-01 -4.056042e-01 9.382418e-03 4.534085e-01 < Transition dipole moment: 0 -> 69 1.103981e-01 3.881695e-01 -4.013929e-03 4.035832e-01 2.806040e-01 9.866287e-01 -1.020239e-02 1.025806e+00 < Transition dipole moment: 0 -> 70 -2.429553e-01 -5.274920e-01 9.467297e-03 5.808311e-01 -6.175309e-01 -1.340751e+00 2.406347e-02 1.476326e+00 < Transition dipole moment: 0 -> 71 5.050876e-01 -2.095293e-01 -3.677657e-02 5.480589e-01 1.283805e+00 -5.325704e-01 -9.347674e-02 1.393027e+00 < Transition dipole moment: 0 -> 72 2.367816e-01 -1.142967e-01 -3.362092e-02 2.650653e-01 6.018388e-01 -2.905133e-01 -8.545587e-02 6.737289e-01 < Transition dipole moment: 0 -> 73 -3.896518e-02 -6.787417e-03 -8.750453e-01 8.759387e-01 -9.903963e-02 -1.725190e-02 -2.224144e+00 2.226415e+00 < Transition dipole moment: 0 -> 74 7.756541e-01 -5.307239e-01 1.542075e-02 9.399707e-01 1.971517e+00 -1.348966e+00 3.919565e-02 2.389168e+00 < Transition dipole moment: 0 -> 75 1.213509e-01 3.042618e-01 4.997728e-03 3.276069e-01 3.084433e-01 7.733565e-01 1.270296e-02 8.326938e-01 < Transition dipole moment: 0 -> 76 3.470771e-02 4.159085e-02 -1.286852e-03 5.418561e-02 8.821822e-02 1.057134e-01 -3.270852e-03 1.377261e-01 < Transition dipole moment: 0 -> 77 2.893011e-01 1.348686e-01 -1.482506e-04 3.191938e-01 7.353301e-01 3.428020e-01 -3.768154e-04 8.113099e-01 < Transition dipole moment: 0 -> 78 4.296262e-02 3.286668e-02 -2.310257e-02 5.881950e-02 1.092001e-01 8.353878e-02 -5.872089e-02 1.495043e-01 < Transition dipole moment: 0 -> 79 3.115486e-01 7.978104e-01 -2.276675e-02 8.567860e-01 7.918777e-01 2.027832e+00 -5.786731e-02 2.177733e+00 < Transition dipole moment: 0 -> 80 -2.496516e-01 2.030044e-01 -3.597085e-03 3.217913e-01 -6.345513e-01 5.159858e-01 -9.142881e-03 8.179122e-01 < Transition dipole moment: 0 -> 81 2.537252e-02 8.901075e-03 -5.076953e-04 2.689333e-02 6.449051e-02 2.262428e-02 -1.290433e-03 6.835605e-02 < Transition dipole moment: 0 -> 82 -3.290074e-01 1.526454e-01 1.392440e-02 3.629606e-01 -8.362535e-01 3.879860e-01 3.539229e-02 9.225539e-01 < Transition dipole moment: 0 -> 83 -1.697620e-01 -4.826569e-01 -2.738671e-03 5.116486e-01 -4.314921e-01 -1.226792e+00 -6.961008e-03 1.300481e+00 < Transition dipole moment: 0 -> 84 -1.516773e-01 -3.963245e-01 -3.684043e-03 4.243733e-01 -3.855253e-01 -1.007357e+00 -9.363905e-03 1.078650e+00 < Transition dipole moment: 0 -> 85 -6.249926e-01 4.149559e-01 9.200466e-03 7.502592e-01 -1.588573e+00 1.054713e+00 2.338526e-02 1.906969e+00 < Transition dipole moment: 0 -> 86 -9.197920e-02 -2.417050e-01 4.363287e-03 2.586513e-01 -2.337878e-01 -6.143529e-01 1.109037e-02 6.574262e-01 < Transition dipole moment: 0 -> 87 6.700094e-01 -7.577996e-02 -3.566283e-03 6.742907e-01 1.702994e+00 -1.926135e-01 -9.064589e-03 1.713876e+00 < Transition dipole moment: 0 -> 88 2.836519e-01 7.115438e-01 -3.305988e-03 7.660051e-01 7.209714e-01 1.808564e+00 -8.402985e-03 1.946991e+00 < Transition dipole moment: 0 -> 89 2.732609e-01 -1.145909e-01 3.446708e-03 2.963351e-01 6.945601e-01 -2.912611e-01 8.760659e-03 7.532088e-01 < Transition dipole moment: 0 -> 90 -3.414123e-01 1.706843e-01 -3.490387e-03 3.817167e-01 -8.677836e-01 4.338364e-01 -8.871679e-03 9.702274e-01 < Transition dipole moment: 0 -> 91 -3.589812e-02 -8.023162e-02 1.069409e-02 8.854463e-02 -9.124393e-02 -2.039285e-01 2.718167e-02 2.250580e-01 < Transition dipole moment: 0 -> 92 1.040731e+00 -4.506270e-01 6.964811e-03 1.134123e+00 2.645275e+00 -1.145380e+00 1.770279e-02 2.882653e+00 < Transition dipole moment: 0 -> 93 -2.674338e-01 1.215255e-01 -4.582198e-03 2.937861e-01 -6.797491e-01 3.088871e-01 -1.164679e-02 7.467300e-01 < Transition dipole moment: 0 -> 94 4.014895e-01 1.002889e+00 1.847042e-04 1.080268e+00 1.020485e+00 2.549089e+00 4.694715e-04 2.745768e+00 < Transition dipole moment: 0 -> 95 -2.386919e-01 -6.055466e-01 4.393572e-03 6.509069e-01 -6.066945e-01 -1.539146e+00 1.116735e-02 1.654441e+00 < Transition dipole moment: 0 -> 96 -6.579065e-02 -1.676512e-01 2.136112e-03 1.801108e-01 -1.672232e-01 -4.261268e-01 5.429456e-03 4.577960e-01 < Transition dipole moment: 0 -> 97 1.515975e-01 1.502048e-02 6.755796e-03 1.524895e-01 3.853225e-01 3.817826e-02 1.717152e-02 3.875898e-01 < Transition dipole moment: 0 -> 98 -1.176859e-03 -1.771870e-02 -7.255045e-01 7.257218e-01 -2.991278e-03 -4.503645e-02 -1.844049e+00 1.844601e+00 < Transition dipole moment: 0 -> 99 -2.565474e-01 -6.522576e-01 1.302404e-02 7.010180e-01 -6.520787e-01 -1.657874e+00 3.310382e-02 1.781810e+00 < Transition dipole moment: 0 -> 100 -2.046312e-01 -5.177824e-01 -1.323089e-02 5.569090e-01 -5.201208e-01 -1.316072e+00 -3.362957e-02 1.415522e+00 < Transition dipole moment: 0 -> 101 -5.144277e-02 8.347863e-02 -5.547480e-04 9.805788e-02 -1.307545e-01 2.121816e-01 -1.410029e-03 2.492383e-01 < Transition dipole moment: 0 -> 102 3.864042e-02 -2.220114e-02 2.055825e-03 4.461165e-02 9.821417e-02 -5.642969e-02 5.225386e-03 1.133915e-01 < Transition dipole moment: 0 -> 103 -7.287952e-01 2.687228e-01 -1.433853e-02 7.768913e-01 -1.852413e+00 6.830253e-01 -3.644491e-02 1.974661e+00 < Transition dipole moment: 0 -> 104 -3.996291e-02 -1.031868e-03 -4.482654e-05 3.997626e-02 -1.015756e-01 -2.622749e-03 -1.139377e-04 1.016095e-01 < Transition dipole moment: 0 -> 105 -8.038684e-03 -1.620090e-02 1.067495e-02 2.100105e-02 -2.043230e-02 -4.117858e-02 2.713301e-02 5.337935e-02 < Transition dipole moment: 0 -> 106 -4.475568e-01 1.392073e-01 -1.301345e-02 4.688871e-01 -1.137576e+00 3.538296e-01 -3.307690e-02 1.191792e+00 < Transition dipole moment: 0 -> 107 7.139526e-01 -2.485637e-01 -3.979409e-03 7.559948e-01 1.814687e+00 -6.317861e-01 -1.011465e-02 1.921547e+00 < Transition dipole moment: 0 -> 108 -2.354360e-01 -5.669691e-01 1.693279e-02 6.141423e-01 -5.984187e-01 -1.441092e+00 4.303887e-02 1.560994e+00 < Transition dipole moment: 0 -> 109 1.610078e-01 4.121288e-01 -1.079167e-02 4.425948e-01 4.092412e-01 1.047527e+00 -2.742970e-02 1.124964e+00 < Transition dipole moment: 0 -> 110 -1.819863e-02 -4.764110e-02 2.999630e-04 5.099955e-02 -4.625632e-02 -1.210916e-01 7.624300e-04 1.296280e-01 < Transition dipole moment: 0 -> 111 3.795442e-03 -7.660169e-04 3.086168e-02 3.110363e-02 9.647053e-03 -1.947021e-03 7.844259e-02 7.905755e-02 < Transition dipole moment: 0 -> 112 1.047615e-01 1.240544e-02 6.627343e-03 1.057014e-01 2.662772e-01 3.153150e-02 1.684503e-02 2.686662e-01 < Transition dipole moment: 0 -> 113 -4.812960e-01 2.284514e-01 -5.028283e-04 5.327628e-01 -1.223333e+00 5.806657e-01 -1.278062e-03 1.354148e+00 < Transition dipole moment: 0 -> 114 2.979052e-01 7.467744e-01 -1.115506e-02 8.040795e-01 7.571997e-01 1.898111e+00 -2.835334e-02 2.043767e+00 < Transition dipole moment: 0 -> 115 2.103645e-01 5.296264e-01 -6.176513e-03 5.699083e-01 5.346933e-01 1.346176e+00 -1.569913e-02 1.448563e+00 < Transition dipole moment: 0 -> 116 1.457394e-01 -4.047820e-02 3.396729e-03 1.512944e-01 3.704326e-01 -1.028853e-01 8.633626e-03 3.845520e-01 < Transition dipole moment: 0 -> 117 6.209075e-01 -2.651564e-01 -7.931660e-05 6.751548e-01 1.578190e+00 -6.739604e-01 -2.016027e-04 1.716073e+00 < Transition dipole moment: 0 -> 118 6.625489e-02 1.660609e-01 -1.347599e-02 1.792973e-01 1.684032e-01 4.220848e-01 -3.425255e-02 4.557285e-01 < Transition dipole moment: 0 -> 119 2.728041e-01 -1.468993e-01 3.268352e-04 3.098412e-01 6.933990e-01 -3.733808e-01 8.307323e-04 7.875380e-01 < Transition dipole moment: 0 -> 120 2.195355e-01 5.559508e-01 -1.436038e-02 5.978991e-01 5.580036e-01 1.413086e+00 -3.650045e-02 1.519708e+00 < Transition dipole moment: 0 -> 121 3.797541e-01 -1.062948e-01 5.538234e-03 3.943887e-01 9.652388e-01 -2.701746e-01 1.407679e-02 1.002436e+00 < Transition dipole moment: 0 -> 122 1.674660e-01 4.252356e-01 -1.036678e-03 4.570244e-01 4.256562e-01 1.080841e+00 -2.634974e-03 1.161640e+00 < Transition dipole moment: 0 -> 123 -7.122016e-02 6.354144e-02 2.729785e-03 9.548444e-02 -1.810236e-01 1.615063e-01 6.938423e-03 2.426973e-01 < Transition dipole moment: 0 -> 124 1.560047e-01 3.957317e-01 -4.488559e-03 4.253953e-01 3.965245e-01 1.005850e+00 -1.140878e-02 1.081247e+00 < Transition dipole moment: 0 -> 125 8.328078e-02 2.121067e-01 -5.550248e-03 2.279381e-01 2.116787e-01 5.391216e-01 -1.410733e-02 5.793609e-01 < Transition dipole moment: 0 -> 126 -3.530794e-02 -8.957231e-02 -3.792285e-03 9.635472e-02 -8.974385e-02 -2.276702e-01 -9.639030e-03 2.449093e-01 < Transition dipole moment: 0 -> 127 -9.792614e-02 1.876496e-01 -5.959960e-04 2.116654e-01 -2.489035e-01 4.769578e-01 -1.514871e-03 5.380000e-01 < Transition dipole moment: 0 -> 128 2.701683e-01 3.156532e-02 6.585691e-03 2.720857e-01 6.866995e-01 8.023105e-02 1.673916e-02 6.915731e-01 < Transition dipole moment: 0 -> 129 5.985058e-04 2.519503e-01 4.508550e-03 2.519913e-01 1.521250e-03 6.403939e-01 1.145959e-02 6.404982e-01 < Transition dipole moment: 0 -> 130 -8.922437e-02 -2.263638e-01 5.693645e-03 2.433803e-01 -2.267858e-01 -5.753595e-01 1.447181e-02 6.186112e-01 < Transition dipole moment: 0 -> 131 1.631050e-02 4.122964e-02 2.526202e-03 4.441055e-02 4.145718e-02 1.047953e-01 6.420966e-03 1.128804e-01 < Transition dipole moment: 0 -> 132 3.659774e-01 3.412054e-02 4.710670e-03 3.675947e-01 9.302218e-01 8.672578e-02 1.197333e-02 9.343326e-01 < Transition dipole moment: 0 -> 133 -1.559857e-03 3.026674e-03 9.881598e-02 9.887463e-02 -3.964762e-03 7.693039e-03 2.511652e-01 2.513143e-01 < Transition dipole moment: 0 -> 134 9.033232e-03 -6.511938e-03 6.619662e-05 1.113593e-02 2.296019e-02 -1.655170e-02 1.682550e-04 2.830472e-02 < Transition dipole moment: 0 -> 135 1.665080e-02 4.347930e-02 -2.189057e-04 4.655906e-02 4.232213e-02 1.105134e-01 -5.564029e-04 1.183414e-01 < Transition dipole moment: 0 -> 136 -2.769733e-02 2.243205e-02 4.387119e-03 3.591081e-02 -7.039961e-02 5.701660e-02 1.115095e-02 9.127618e-02 < Transition dipole moment: 0 -> 137 1.612511e-01 4.079717e-01 -1.343334e-02 4.388886e-01 4.098594e-01 1.036961e+00 -3.414416e-02 1.115544e+00 < Transition dipole moment: 0 -> 138 5.125946e-01 -1.980582e-01 8.493142e-03 5.495929e-01 1.302886e+00 -5.034138e-01 2.158742e-02 1.396926e+00 < Transition dipole moment: 0 -> 139 7.476449e-02 -4.045855e-02 -8.423485e-04 8.501372e-02 1.900324e-01 -1.028354e-01 -2.141037e-03 2.160834e-01 < Transition dipole moment: 0 -> 140 -9.272159e-02 -2.353180e-01 5.016121e-03 2.529763e-01 -2.356748e-01 -5.981187e-01 1.274971e-02 6.430017e-01 < Transition dipole moment: 0 -> 141 -2.327182e-03 -5.677669e-03 4.153355e-04 6.150139e-03 -5.915109e-03 -1.443120e-02 1.055678e-03 1.563210e-02 < Transition dipole moment: 0 -> 142 -1.242859e-02 -3.127312e-02 1.681889e-03 3.369431e-02 -3.159033e-02 -7.948835e-02 4.274935e-03 8.564241e-02 < Transition dipole moment: 0 -> 143 -2.331010e-02 1.350342e-02 -7.574243e-04 2.694952e-02 -5.924837e-02 3.432227e-02 -1.925181e-03 6.849886e-02 < < < ********** DONE: ZINDO/S-CIS ********** < < > Error in zindo::ZindoS::DoSCF: SCF did not met convergence criterion. maxIterationsSCF=50 > > key value pairs: > backtrace: > ../src/molds(+0x2a18f) [0x557ad964318f] > ../src/molds(+0x2a302) [0x557ad9643302] > ../src/molds(+0x1edc5) [0x557ad9637dc5] > ../src/molds(+0xf2e3f) [0x557ad970be3f] > ../src/molds(+0xf3628) [0x557ad970c628] > ../src/molds(+0x29292) [0x557ad9642292] > /lib/x86_64-linux-gnu/libc.so.6(__libc_start_main+0xea) [0x7f615a126d0a] > ../src/molds(+0x2939a) [0x557ad964239a] < >>>>> The MolDS finished normally! <<<<< > >>>>> The MolDS finished abnormally.............. <<<<< MPI processes: 1 MKL_NUM_THREADS:2 OMP_NUM_THREADS:2 command: ../src/molds < c4h4s_zindos_directCIS_singlet.in > temp.dat command: diff c4h4s_zindos_directCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < < < < ZINDO/S-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.556584e+00 -4.235715e+01 < Energy of MO: 1 occ -1.117081e+00 -3.039757e+01 < Energy of MO: 2 occ -1.048540e+00 -2.853245e+01 < Energy of MO: 3 occ -8.365513e-01 -2.276390e+01 < Energy of MO: 4 occ -8.077720e-01 -2.198077e+01 < Energy of MO: 5 occ -7.331137e-01 -1.994920e+01 < Energy of MO: 6 occ -5.467498e-01 -1.487794e+01 < Energy of MO: 7 occ -5.242942e-01 -1.426688e+01 < Energy of MO: 8 occ -5.215342e-01 -1.419178e+01 < Energy of MO: 9 occ -5.058713e-01 -1.376557e+01 < Energy of MO: 10 occ -4.704040e-01 -1.280045e+01 < Energy of MO: 11 occ -3.688899e-01 -1.003808e+01 < Energy of MO: 12 occ -3.096745e-01 -8.426740e+00 < Energy of MO: 13 unocc 1.016256e-02 2.765395e-01 < Energy of MO: 14 unocc 7.420231e-02 2.019164e+00 < Energy of MO: 15 unocc 1.009512e-01 2.747045e+00 < Energy of MO: 16 unocc 1.102989e-01 3.001409e+00 < Energy of MO: 17 unocc 1.636459e-01 4.453067e+00 < Energy of MO: 18 unocc 1.886526e-01 5.133540e+00 < Energy of MO: 19 unocc 2.590507e-01 7.049185e+00 < Energy of MO: 20 unocc 2.999869e-01 8.163125e+00 < Energy of MO: 21 unocc 3.353187e-01 9.124559e+00 < Energy of MO: 22 unocc 3.998578e-01 1.088077e+01 < Energy of MO: 23 unocc 4.174380e-01 1.135916e+01 < < | [a.u.] | [eV] | < Electronic energy(SCF): -7.823525e+00 -2.128907e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 7.678844e+01 2.089536e+03 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -1.387162e+01 5.666255e+00 -1.149678e-01 1.498471e+01 -3.525815e+01 1.440219e+01 -2.922191e-01 3.808734e+01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): -2.769254e+01 1.111650e+01 -2.279150e-01 2.984134e+01 -7.038744e+01 2.825533e+01 -5.793022e-01 7.584913e+01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: 1.382092e+01 -5.450245e+00 1.129472e-01 1.485718e+01 3.512929e+01 -1.385314e+01 2.870831e-01 3.776319e+01 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.281197e-02 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -4.537660e-02 < Mulliken charge(SCF): 0 2 C 4.000000e+00 -4.542027e-02 < Mulliken charge(SCF): 0 3 C 4.000000e+00 -2.278119e-02 < Mulliken charge(SCF): 0 4 S 6.000000e+00 -5.182758e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 5.504538e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 3.905740e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 3.903196e-02 < Mulliken charge(SCF): 0 8 H 1.000000e+00 5.508287e-02 < < ********** DONE: ZINDO/S-SCF ********** < < < ********** START: ZINDO/S-CIS ********** < ----------- START: Calculation of the CIS matrix ----------- < ----------- DONE: Calculation of the CIS matrix ----------- < < ====== START: Direct-CIS ===== < < ====== DONE: Direct-CIS ===== < < < | i-th | e[a.u.] | e[eV] | dominant eigenvector coefficients (occ. -> vir.) | < Excitation energies: 1 1.661873e-01 4.522222e+00 9.761394e-01 (12 -> 13) < Excitation energies: 2 2.019478e-01 5.495322e+00 7.509367e-01 (11 -> 13) < Excitation energies: 3 2.150153e-01 5.850911e+00 9.773129e-01 (12 -> 15) < Excitation energies: 4 2.226401e-01 6.058394e+00 9.639444e-01 (12 -> 16) < Excitation energies: 5 2.361561e-01 6.426187e+00 7.245064e-01 (12 -> 14) < Excitation energies: 6 2.674016e-01 7.276426e+00 8.828586e-01 (12 -> 17) < Excitation energies: 7 2.715666e-01 7.389763e+00 9.494900e-01 (11 -> 14) < Excitation energies: 8 2.787443e-01 7.585079e+00 8.482096e-01 (10 -> 13) < Excitation energies: 9 2.793227e-01 7.600819e+00 8.740392e-01 (11 -> 15) < Excitation energies: 10 2.832360e-01 7.707304e+00 8.068755e-01 (11 -> 16) < Excitation energies: 11 2.964258e-01 8.066222e+00 9.016568e-01 (12 -> 18) < Excitation energies: 12 3.127972e-01 8.511712e+00 8.901147e-01 (8 -> 13) < Excitation energies: 13 3.175929e-01 8.642213e+00 9.316865e-01 (7 -> 13) < Excitation energies: 14 3.288775e-01 8.949284e+00 6.927072e-01 (10 -> 14) < Excitation energies: 15 3.370976e-01 9.172966e+00 8.673185e-01 (11 -> 17) < Excitation energies: 16 3.394232e-01 9.236248e+00 8.865555e-01 (9 -> 13) < Excitation energies: 17 3.504564e-01 9.536479e+00 9.555697e-01 (12 -> 19) < Excitation energies: 18 3.642536e-01 9.911923e+00 8.971153e-01 (11 -> 18) < Excitation energies: 19 3.674229e-01 9.998166e+00 7.429269e-01 (6 -> 13) < Excitation energies: 20 3.780525e-01 1.028742e+01 8.320635e-01 (8 -> 14) < Excitation energies: 21 3.812890e-01 1.037548e+01 8.859893e-01 (12 -> 20) < Excitation energies: 22 3.904832e-01 1.062567e+01 7.953648e-01 (10 -> 15) < Excitation energies: 23 3.918243e-01 1.066217e+01 -6.370648e-01 (7 -> 14) < Excitation energies: 24 3.940953e-01 1.072396e+01 9.209447e-01 (10 -> 16) < Excitation energies: 25 4.027849e-01 1.096042e+01 9.118807e-01 (9 -> 14) < Excitation energies: 26 4.145075e-01 1.127941e+01 7.816798e-01 (9 -> 16) < Excitation energies: 27 4.227899e-01 1.150479e+01 9.006375e-01 (9 -> 15) < Excitation energies: 28 4.313772e-01 1.173846e+01 9.099108e-01 (12 -> 21) < Excitation energies: 29 4.342145e-01 1.181567e+01 8.470442e-01 (6 -> 14) < Excitation energies: 30 4.344532e-01 1.182217e+01 7.176787e-01 (7 -> 15) < Excitation energies: 31 4.482437e-01 1.219743e+01 8.256241e-01 (11 -> 19) < Excitation energies: 32 4.514889e-01 1.228574e+01 7.853359e-01 (8 -> 15) < Excitation energies: 33 4.560798e-01 1.241066e+01 7.789339e-01 (7 -> 16) < Excitation energies: 34 4.605239e-01 1.253159e+01 6.273025e-01 (10 -> 17) < Excitation energies: 35 4.636678e-01 1.261714e+01 -7.663373e-01 (12 -> 22) < Excitation energies: 36 4.666590e-01 1.269854e+01 6.727197e-01 (6 -> 16) < Excitation energies: 37 4.693851e-01 1.277272e+01 6.857217e-01 (11 -> 20) < Excitation energies: 38 4.707762e-01 1.281057e+01 6.457846e-01 (6 -> 16) < Excitation energies: 39 4.806216e-01 1.307848e+01 9.233087e-01 (6 -> 15) < Excitation energies: 40 4.892883e-01 1.331432e+01 5.651363e-01 (10 -> 18) < Excitation energies: 41 4.914583e-01 1.337337e+01 5.301513e-01 (9 -> 17) < Excitation energies: 42 4.965345e-01 1.351150e+01 8.569027e-01 (12 -> 23) < Excitation energies: 43 5.037047e-01 1.370661e+01 7.293903e-01 (8 -> 17) < Excitation energies: 44 5.052532e-01 1.374875e+01 8.479715e-01 (7 -> 17) < Excitation energies: 45 5.174783e-01 1.408141e+01 7.297419e-01 (11 -> 21) < Excitation energies: 46 5.282413e-01 1.437429e+01 6.537729e-01 (10 -> 19) < Excitation energies: 47 5.292202e-01 1.440093e+01 -8.011001e-01 (9 -> 18) < Excitation energies: 48 5.332671e-01 1.451105e+01 8.029299e-01 (7 -> 18) < Excitation energies: 49 5.341617e-01 1.453540e+01 7.995780e-01 (8 -> 18) < Excitation energies: 50 5.476132e-01 1.490143e+01 9.782631e-01 (5 -> 13) < Excitation energies: 51 5.612933e-01 1.527369e+01 7.460825e-01 (6 -> 17) < Excitation energies: 52 5.685291e-01 1.547059e+01 6.967429e-01 (6 -> 18) < Excitation energies: 53 5.721373e-01 1.556877e+01 8.979246e-01 (9 -> 19) < Excitation energies: 54 5.781656e-01 1.573281e+01 8.965049e-01 (11 -> 22) < Excitation energies: 55 5.793917e-01 1.576618e+01 8.842278e-01 (11 -> 23) < Excitation energies: 56 5.798800e-01 1.577946e+01 -6.229347e-01 (6 -> 18) < Excitation energies: 57 5.992973e-01 1.630784e+01 7.815344e-01 (8 -> 19) < Excitation energies: 58 6.009661e-01 1.635325e+01 8.416366e-01 (7 -> 19) < Excitation energies: 59 6.070235e-01 1.651808e+01 9.834478e-01 (5 -> 14) < Excitation energies: 60 6.115993e-01 1.664260e+01 9.244228e-01 (9 -> 20) < Excitation energies: 61 6.207225e-01 1.689085e+01 9.880931e-01 (4 -> 13) < Excitation energies: 62 6.229519e-01 1.695152e+01 8.218903e-01 (6 -> 19) < Excitation energies: 63 6.309203e-01 1.716835e+01 8.268773e-01 (10 -> 21) < Excitation energies: 64 6.394621e-01 1.740079e+01 8.810081e-01 (8 -> 20) < Excitation energies: 65 6.443294e-01 1.753324e+01 9.869870e-01 (3 -> 13) < Excitation energies: 66 6.483383e-01 1.764233e+01 8.623206e-01 (7 -> 20) < Excitation energies: 67 6.518429e-01 1.773769e+01 9.196564e-01 (5 -> 15) < Excitation energies: 68 6.539666e-01 1.779548e+01 8.180714e-01 (5 -> 16) < Excitation energies: 69 6.633265e-01 1.805018e+01 7.747758e-01 (9 -> 21) < Excitation energies: 70 6.643148e-01 1.807707e+01 6.662754e-01 (7 -> 21) < Excitation energies: 71 6.739598e-01 1.833953e+01 6.564681e-01 (6 -> 20) < Excitation energies: 72 6.750720e-01 1.836979e+01 7.412542e-01 (8 -> 21) < Excitation energies: 73 6.824498e-01 1.857055e+01 9.845565e-01 (4 -> 14) < Excitation energies: 74 6.930356e-01 1.885861e+01 -5.894543e-01 (10 -> 22) < Excitation energies: 75 6.965945e-01 1.895545e+01 8.296884e-01 (10 -> 23) < Excitation energies: 76 7.101068e-01 1.932314e+01 9.841195e-01 (3 -> 14) < Excitation energies: 77 7.123561e-01 1.938435e+01 8.841330e-01 (6 -> 21) < Excitation energies: 78 7.163029e-01 1.949175e+01 9.709177e-01 (9 -> 22) < Excitation energies: 79 7.244700e-01 1.971399e+01 -7.079588e-01 (5 -> 17) < Excitation energies: 80 7.262873e-01 1.976344e+01 7.215184e-01 (7 -> 22) < Excitation energies: 81 7.349246e-01 1.999848e+01 9.482505e-01 (9 -> 23) < Excitation energies: 82 7.394928e-01 2.012278e+01 8.006398e-01 (4 -> 15) < Excitation energies: 83 7.398782e-01 2.013327e+01 8.085043e-01 (8 -> 22) < Excitation energies: 84 7.480581e-01 2.035586e+01 7.513239e-01 (4 -> 16) < Excitation energies: 85 7.527846e-01 2.048447e+01 6.792601e-01 (8 -> 23) < Excitation energies: 86 7.589901e-01 2.065334e+01 -6.313916e-01 (6 -> 22) < Excitation energies: 87 7.613154e-01 2.071661e+01 7.755998e-01 (5 -> 18) < Excitation energies: 88 7.641507e-01 2.079377e+01 7.760965e-01 (3 -> 15) < Excitation energies: 89 7.756699e-01 2.110722e+01 6.293075e-01 (6 -> 23) < Excitation energies: 90 7.839564e-01 2.133271e+01 6.522108e-01 (6 -> 23) < Excitation energies: 91 7.898339e-01 2.149265e+01 7.037785e-01 (7 -> 23) < Excitation energies: 92 8.006820e-01 2.178784e+01 6.618122e-01 (5 -> 19) < Excitation energies: 93 8.201361e-01 2.231722e+01 6.698611e-01 (5 -> 19) < Excitation energies: 94 8.210302e-01 2.234155e+01 9.348779e-01 (3 -> 17) < Excitation energies: 95 8.339828e-01 2.269401e+01 8.475383e-01 (4 -> 18) < Excitation energies: 96 8.487034e-01 2.309458e+01 8.975355e-01 (5 -> 20) < Excitation energies: 97 8.592579e-01 2.338178e+01 9.477764e-01 (3 -> 18) < Excitation energies: 98 8.651151e-01 2.354117e+01 9.934763e-01 (2 -> 13) < Excitation energies: 99 8.849068e-01 2.407973e+01 8.820543e-01 (4 -> 19) < Excitation energies: 100 8.920987e-01 2.427544e+01 8.230512e-01 (5 -> 21) < Excitation energies: 101 9.241457e-01 2.514749e+01 6.925673e-01 (4 -> 20) < Excitation energies: 102 9.250515e-01 2.517213e+01 9.683518e-01 (2 -> 14) < Excitation energies: 103 9.333116e-01 2.539691e+01 6.077819e-01 (4 -> 20) < Excitation energies: 104 9.351207e-01 2.544613e+01 9.803456e-01 (1 -> 13) < Excitation energies: 105 9.533635e-01 2.594255e+01 7.361026e-01 (5 -> 23) < Excitation energies: 106 9.610519e-01 2.615176e+01 8.314173e-01 (4 -> 21) < Excitation energies: 107 9.708783e-01 2.641915e+01 7.901319e-01 (5 -> 22) < Excitation energies: 108 9.713962e-01 2.643325e+01 8.687173e-01 (2 -> 15) < Excitation energies: 109 9.779473e-01 2.661151e+01 6.042679e-01 (3 -> 20) < Excitation energies: 110 9.902775e-01 2.694704e+01 8.324909e-01 (3 -> 21) < Excitation energies: 111 9.942365e-01 2.705477e+01 9.917740e-01 (1 -> 14) < Excitation energies: 112 1.005258e+00 2.735469e+01 7.992138e-01 (2 -> 16) < Excitation energies: 113 1.023562e+00 2.785277e+01 7.317853e-01 (4 -> 23) < Excitation energies: 114 1.028780e+00 2.799475e+01 -8.170573e-01 (4 -> 22) < Excitation energies: 115 1.039825e+00 2.829532e+01 8.002433e-01 (2 -> 17) < Excitation energies: 116 1.042433e+00 2.836628e+01 9.585970e-01 (3 -> 22) < Excitation energies: 117 1.062722e+00 2.891836e+01 7.861942e-01 (2 -> 18) < Excitation energies: 118 1.083374e+00 2.948035e+01 6.891190e-01 (3 -> 23) < Excitation energies: 119 1.087568e+00 2.959448e+01 -5.919900e-01 (1 -> 15) < Excitation energies: 120 1.094163e+00 2.977392e+01 5.346733e-01 (3 -> 23) < Excitation energies: 121 1.101752e+00 2.998045e+01 9.382076e-01 (1 -> 17) < Excitation energies: 122 1.140592e+00 3.103734e+01 9.331940e-01 (1 -> 18) < Excitation energies: 123 1.150308e+00 3.130172e+01 9.153410e-01 (2 -> 19) < Excitation energies: 124 1.178729e+00 3.207511e+01 9.660173e-01 (2 -> 20) < Excitation energies: 125 1.196311e+00 3.255355e+01 9.031929e-01 (2 -> 21) < Excitation energies: 126 1.201118e+00 3.268434e+01 9.016798e-01 (1 -> 19) < Excitation energies: 127 1.240436e+00 3.375425e+01 9.676498e-01 (1 -> 20) < Excitation energies: 128 1.263378e+00 3.437853e+01 9.160166e-01 (2 -> 22) < Excitation energies: 129 1.273082e+00 3.464261e+01 8.993056e-01 (1 -> 21) < Excitation energies: 130 1.286293e+00 3.500209e+01 9.835142e-01 (2 -> 23) < Excitation energies: 131 1.340830e+00 3.648613e+01 9.762557e-01 (1 -> 22) < Excitation energies: 132 1.363417e+00 3.710075e+01 9.727630e-01 (1 -> 23) < Excitation energies: 133 1.369835e+00 3.727542e+01 9.984118e-01 (0 -> 13) < Excitation energies: 134 1.430042e+00 3.891373e+01 9.980196e-01 (0 -> 14) < Excitation energies: 135 1.498625e+00 4.078000e+01 9.721860e-01 (0 -> 15) < Excitation energies: 136 1.509424e+00 4.107383e+01 9.796998e-01 (0 -> 16) < Excitation energies: 137 1.540137e+00 4.190961e+01 9.917402e-01 (0 -> 17) < Excitation energies: 138 1.559836e+00 4.244563e+01 9.960275e-01 (0 -> 18) < Excitation energies: 139 1.645089e+00 4.476550e+01 9.917200e-01 (0 -> 19) < Excitation energies: 140 1.673982e+00 4.555174e+01 9.816070e-01 (0 -> 20) < Excitation energies: 141 1.725263e+00 4.694718e+01 9.778361e-01 (0 -> 21) < Excitation energies: 142 1.793546e+00 4.880527e+01 9.900674e-01 (0 -> 23) < Excitation energies: 143 1.794580e+00 4.883339e+01 9.940952e-01 (0 -> 22) < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total dipole moment: 0 -1.387162e+01 5.666255e+00 -1.149678e-01 1.498471e+01 -3.525815e+01 1.440219e+01 -2.922191e-01 3.808734e+01 < Total dipole moment: 1 -1.408137e+01 5.322998e+00 -1.212525e-01 1.505436e+01 -3.579127e+01 1.352971e+01 -3.081933e-01 3.826439e+01 < Total dipole moment: 2 -1.364716e+01 5.096618e+00 -1.057310e-01 1.456818e+01 -3.468763e+01 1.295431e+01 -2.687414e-01 3.702862e+01 < Total dipole moment: 3 -1.443644e+01 5.769829e+00 -1.486019e-01 1.554747e+01 -3.669377e+01 1.466544e+01 -3.777085e-01 3.951772e+01 < Total dipole moment: 4 -1.467515e+01 5.849505e+00 -1.383852e-01 1.579860e+01 -3.730052e+01 1.486796e+01 -3.517402e-01 4.015605e+01 < Total dipole moment: 5 -1.370448e+01 5.143936e+00 -1.087994e-01 1.463847e+01 -3.483333e+01 1.307458e+01 -2.765407e-01 3.720729e+01 < Total dipole moment: 6 -1.425089e+01 5.624323e+00 -1.319602e-01 1.532118e+01 -3.622217e+01 1.429561e+01 -3.354095e-01 3.894255e+01 < Total dipole moment: 7 -1.328373e+01 4.942362e+00 -9.415663e-02 1.417369e+01 -3.376389e+01 1.256223e+01 -2.393223e-01 3.602592e+01 < Total dipole moment: 8 -1.327757e+01 5.313902e+00 -9.222651e-02 1.430175e+01 -3.374823e+01 1.350659e+01 -2.344165e-01 3.635142e+01 < Total dipole moment: 9 -1.398696e+01 5.610779e+00 -1.243413e-01 1.507088e+01 -3.555132e+01 1.426118e+01 -3.160441e-01 3.830636e+01 < Total dipole moment: 10 -1.416860e+01 5.663982e+00 -1.173655e-01 1.525921e+01 -3.601299e+01 1.439641e+01 -2.983135e-01 3.878506e+01 < Total dipole moment: 11 -1.382752e+01 5.466905e+00 -1.332822e-01 1.486961e+01 -3.514607e+01 1.389549e+01 -3.387695e-01 3.779478e+01 < Total dipole moment: 12 -1.472163e+01 5.870767e+00 -1.131568e-01 1.584945e+01 -3.741865e+01 1.492200e+01 -2.876159e-01 4.028529e+01 < Total dipole moment: 13 -1.464539e+01 5.767587e+00 -9.929906e-02 1.574047e+01 -3.722488e+01 1.465975e+01 -2.523931e-01 4.000829e+01 < Total dipole moment: 14 -1.299070e+01 5.130692e+00 -8.458829e-02 1.396744e+01 -3.301907e+01 1.304092e+01 -2.150020e-01 3.550170e+01 < Total dipole moment: 15 -1.390588e+01 5.469050e+00 -1.202483e-01 1.494317e+01 -3.534523e+01 1.390094e+01 -3.056409e-01 3.798177e+01 < Total dipole moment: 16 -1.348988e+01 4.815091e+00 -1.183452e-01 1.432396e+01 -3.428786e+01 1.223874e+01 -3.008036e-01 3.640789e+01 < Total dipole moment: 17 -1.466615e+01 5.839044e+00 -1.330857e-01 1.578632e+01 -3.727764e+01 1.484137e+01 -3.382701e-01 4.012484e+01 < Total dipole moment: 18 -1.357064e+01 5.383798e+00 -1.183936e-01 1.460005e+01 -3.449313e+01 1.368425e+01 -3.009266e-01 3.710964e+01 < Total dipole moment: 19 -1.334774e+01 5.300026e+00 -9.127962e-02 1.436179e+01 -3.392659e+01 1.347132e+01 -2.320097e-01 3.650402e+01 < Total dipole moment: 20 -1.422888e+01 5.587368e+00 -1.043523e-01 1.528694e+01 -3.616621e+01 1.420168e+01 -2.652372e-01 3.885554e+01 < Total dipole moment: 21 -1.462096e+01 5.921502e+00 -1.312648e-01 1.577511e+01 -3.716279e+01 1.505096e+01 -3.336418e-01 4.009633e+01 < Total dipole moment: 22 -1.348001e+01 5.587476e+00 -1.028227e-01 1.459250e+01 -3.426277e+01 1.420195e+01 -2.613493e-01 3.709045e+01 < Total dipole moment: 23 -1.365619e+01 5.454748e+00 -9.401562e-02 1.470560e+01 -3.471059e+01 1.386459e+01 -2.389639e-01 3.737792e+01 < Total dipole moment: 24 -1.368008e+01 5.748011e+00 -9.964682e-02 1.483894e+01 -3.477131e+01 1.460999e+01 -2.532770e-01 3.771684e+01 < Total dipole moment: 25 -1.292578e+01 4.438565e+00 -1.086730e-01 1.366706e+01 -3.285407e+01 1.128171e+01 -2.762194e-01 3.473821e+01 < Total dipole moment: 26 -1.406023e+01 5.358522e+00 -1.318986e-01 1.504730e+01 -3.573755e+01 1.362001e+01 -3.352530e-01 3.824643e+01 < Total dipole moment: 27 -1.368128e+01 5.099340e+00 -1.433362e-01 1.460142e+01 -3.477436e+01 1.296123e+01 -3.643244e-01 3.711311e+01 < Total dipole moment: 28 -1.407254e+01 5.644558e+00 -1.316422e-01 1.516294e+01 -3.576883e+01 1.434704e+01 -3.346012e-01 3.854035e+01 < Total dipole moment: 29 -1.332160e+01 5.323744e+00 -9.580385e-02 1.434630e+01 -3.386013e+01 1.353161e+01 -2.435092e-01 3.646467e+01 < Total dipole moment: 30 -1.432273e+01 5.932655e+00 -1.146818e-01 1.550323e+01 -3.640476e+01 1.507931e+01 -2.914921e-01 3.940529e+01 < Total dipole moment: 31 -1.430638e+01 5.638197e+00 -1.214046e-01 1.537780e+01 -3.636321e+01 1.433087e+01 -3.085798e-01 3.908647e+01 < Total dipole moment: 32 -1.517252e+01 6.399270e+00 -1.329991e-01 1.646735e+01 -3.856470e+01 1.626533e+01 -3.380501e-01 4.185584e+01 < Total dipole moment: 33 -1.518310e+01 6.370727e+00 -1.237716e-01 1.646597e+01 -3.859161e+01 1.619278e+01 -3.145962e-01 4.185232e+01 < Total dipole moment: 34 -1.441822e+01 6.062816e+00 -1.158170e-01 1.564149e+01 -3.664746e+01 1.541014e+01 -2.943776e-01 3.975671e+01 < Total dipole moment: 35 -1.409924e+01 5.913647e+00 -1.257415e-01 1.528972e+01 -3.583670e+01 1.503100e+01 -3.196031e-01 3.886260e+01 < Total dipole moment: 36 -1.426960e+01 6.044575e+00 -1.158817e-01 1.549748e+01 -3.626971e+01 1.536378e+01 -2.945419e-01 3.939066e+01 < Total dipole moment: 37 -1.403794e+01 5.512132e+00 -1.244575e-01 1.508187e+01 -3.568090e+01 1.401044e+01 -3.163394e-01 3.833431e+01 < Total dipole moment: 38 -1.449236e+01 6.104051e+00 -1.190600e-01 1.572584e+01 -3.683591e+01 1.551495e+01 -3.026204e-01 3.997111e+01 < Total dipole moment: 39 -1.388190e+01 5.930634e+00 -1.242334e-01 1.509619e+01 -3.528427e+01 1.507417e+01 -3.157698e-01 3.837069e+01 < Total dipole moment: 40 -1.380810e+01 5.619512e+00 -1.156626e-01 1.490825e+01 -3.509669e+01 1.428338e+01 -2.939852e-01 3.789299e+01 < Total dipole moment: 41 -1.387046e+01 5.560607e+00 -1.189716e-01 1.494403e+01 -3.525519e+01 1.413366e+01 -3.023956e-01 3.798395e+01 < Total dipole moment: 42 -1.394180e+01 5.752635e+00 -1.308523e-01 1.508256e+01 -3.543652e+01 1.462174e+01 -3.325934e-01 3.833605e+01 < Total dipole moment: 43 -1.418264e+01 5.983764e+00 -1.165411e-01 1.539371e+01 -3.604868e+01 1.520922e+01 -2.962181e-01 3.912692e+01 < Total dipole moment: 44 -1.480724e+01 6.134357e+00 -1.164450e-01 1.602804e+01 -3.763625e+01 1.559198e+01 -2.959738e-01 4.073923e+01 < Total dipole moment: 45 -1.392995e+01 5.723768e+00 -1.205899e-01 1.506053e+01 -3.540640e+01 1.454837e+01 -3.065089e-01 3.828005e+01 < Total dipole moment: 46 -1.384481e+01 5.832591e+00 -1.073007e-01 1.502363e+01 -3.519001e+01 1.482497e+01 -2.727312e-01 3.818627e+01 < Total dipole moment: 47 -1.339801e+01 5.137822e+00 -1.294630e-01 1.434993e+01 -3.405435e+01 1.305904e+01 -3.290622e-01 3.647390e+01 < Total dipole moment: 48 -1.436525e+01 5.974375e+00 -1.144535e-01 1.555849e+01 -3.651282e+01 1.518535e+01 -2.909118e-01 3.954574e+01 < Total dipole moment: 49 -1.452432e+01 6.077389e+00 -1.259502e-01 1.574504e+01 -3.691715e+01 1.544719e+01 -3.201335e-01 4.001992e+01 < Total dipole moment: 50 -1.451931e+01 5.639904e+00 -1.019846e-01 1.557656e+01 -3.690442e+01 1.433521e+01 -2.592190e-01 3.959168e+01 < Total dipole moment: 51 -1.378901e+01 5.818549e+00 -1.082453e-01 1.496676e+01 -3.504817e+01 1.478928e+01 -2.751321e-01 3.804172e+01 < Total dipole moment: 52 -1.363293e+01 5.795645e+00 -1.090599e-01 1.481412e+01 -3.465145e+01 1.473106e+01 -2.772027e-01 3.765374e+01 < Total dipole moment: 53 -1.391904e+01 5.235920e+00 -1.307816e-01 1.487184e+01 -3.537869e+01 1.330838e+01 -3.324138e-01 3.780046e+01 < Total dipole moment: 54 -1.398103e+01 5.990482e+00 -1.154905e-01 1.521080e+01 -3.553625e+01 1.522629e+01 -2.935477e-01 3.866201e+01 < Total dipole moment: 55 -1.387760e+01 5.867877e+00 -1.142251e-01 1.506761e+01 -3.527335e+01 1.491466e+01 -2.903314e-01 3.829805e+01 < Total dipole moment: 56 -1.388687e+01 5.929925e+00 -1.096618e-01 1.510037e+01 -3.529691e+01 1.507237e+01 -2.787326e-01 3.838132e+01 < Total dipole moment: 57 -1.502877e+01 6.413816e+00 -1.185614e-01 1.634059e+01 -3.819933e+01 1.630230e+01 -3.013531e-01 4.153365e+01 < Total dipole moment: 58 -1.517177e+01 6.337543e+00 -1.127134e-01 1.644262e+01 -3.856279e+01 1.610843e+01 -2.864889e-01 4.179297e+01 < Total dipole moment: 59 -1.400939e+01 5.316901e+00 -9.235387e-02 1.498469e+01 -3.560833e+01 1.351422e+01 -2.347402e-01 3.808730e+01 < Total dipole moment: 60 -1.396430e+01 5.328342e+00 -1.305697e-01 1.494690e+01 -3.549371e+01 1.354330e+01 -3.318751e-01 3.799124e+01 < Total dipole moment: 61 -1.455116e+01 5.608333e+00 -1.030774e-01 1.559488e+01 -3.698537e+01 1.425496e+01 -2.619966e-01 3.963824e+01 < Total dipole moment: 62 -1.413445e+01 6.022951e+00 -1.100783e-01 1.536460e+01 -3.592621e+01 1.530882e+01 -2.797912e-01 3.905292e+01 < Total dipole moment: 63 -1.340308e+01 5.718897e+00 -9.867071e-02 1.457251e+01 -3.406723e+01 1.453599e+01 -2.507960e-01 3.703963e+01 < Total dipole moment: 64 -1.559773e+01 6.717910e+00 -1.257567e-01 1.698338e+01 -3.964548e+01 1.707523e+01 -3.196416e-01 4.316746e+01 < Total dipole moment: 65 -1.436354e+01 5.537078e+00 -1.192908e-01 1.539431e+01 -3.650850e+01 1.407385e+01 -3.032069e-01 3.912845e+01 < Total dipole moment: 66 -1.525119e+01 6.449906e+00 -1.136771e-01 1.655938e+01 -3.876466e+01 1.639403e+01 -2.889383e-01 4.208974e+01 < Total dipole moment: 67 -1.495478e+01 6.171658e+00 -1.276087e-01 1.617872e+01 -3.801126e+01 1.568679e+01 -3.243490e-01 4.112222e+01 < Total dipole moment: 68 -1.494166e+01 6.216593e+00 -1.189090e-01 1.618374e+01 -3.797793e+01 1.580101e+01 -3.022366e-01 4.113498e+01 < Total dipole moment: 69 -1.370540e+01 5.324294e+00 -1.236617e-01 1.470379e+01 -3.483567e+01 1.353301e+01 -3.143167e-01 3.737332e+01 < Total dipole moment: 70 -1.412113e+01 5.723876e+00 -1.159258e-01 1.523753e+01 -3.589233e+01 1.454864e+01 -2.946541e-01 3.872995e+01 < Total dipole moment: 71 -1.395040e+01 6.123111e+00 -1.076865e-01 1.523541e+01 -3.545839e+01 1.556340e+01 -2.737118e-01 3.872457e+01 < Total dipole moment: 72 -1.478300e+01 6.347746e+00 -1.212886e-01 1.608868e+01 -3.757464e+01 1.613436e+01 -3.082849e-01 4.089335e+01 < Total dipole moment: 73 -1.404207e+01 5.290486e+00 -9.377536e-02 1.500593e+01 -3.569140e+01 1.344708e+01 -2.383532e-01 3.814127e+01 < Total dipole moment: 74 -1.402297e+01 6.196282e+00 -1.061213e-01 1.533130e+01 -3.564283e+01 1.574938e+01 -2.697334e-01 3.896828e+01 < Total dipole moment: 75 -1.352495e+01 5.951436e+00 -9.808514e-02 1.477679e+01 -3.437700e+01 1.512705e+01 -2.493076e-01 3.755885e+01 < Total dipole moment: 76 -1.384498e+01 5.213634e+00 -1.097208e-01 1.479451e+01 -3.519043e+01 1.325174e+01 -2.788826e-01 3.760389e+01 < Total dipole moment: 77 -1.354874e+01 5.870021e+00 -1.092200e-01 1.476609e+01 -3.443747e+01 1.492011e+01 -2.776095e-01 3.753167e+01 < Total dipole moment: 78 -1.352838e+01 5.467404e+00 -1.289296e-01 1.459199e+01 -3.438572e+01 1.389676e+01 -3.277063e-01 3.708915e+01 < Total dipole moment: 79 -1.458386e+01 6.048157e+00 -1.157338e-01 1.578869e+01 -3.706849e+01 1.537289e+01 -2.941661e-01 4.013085e+01 < Total dipole moment: 80 -1.467549e+01 6.442983e+00 -1.130712e-01 1.602793e+01 -3.730137e+01 1.637643e+01 -2.873984e-01 4.073896e+01 < Total dipole moment: 81 -1.343516e+01 5.338405e+00 -1.276476e-01 1.445746e+01 -3.414877e+01 1.356887e+01 -3.244480e-01 3.674722e+01 < Total dipole moment: 82 -1.479192e+01 6.066458e+00 -1.276321e-01 1.598809e+01 -3.759732e+01 1.541940e+01 -3.244085e-01 4.063769e+01 < Total dipole moment: 83 -1.504833e+01 6.777771e+00 -1.214799e-01 1.650470e+01 -3.824904e+01 1.722738e+01 -3.087712e-01 4.195077e+01 < Total dipole moment: 84 -1.474965e+01 6.195338e+00 -1.166804e-01 1.599837e+01 -3.748987e+01 1.574698e+01 -2.965720e-01 4.066381e+01 < Total dipole moment: 85 -1.495915e+01 6.484718e+00 -1.256692e-01 1.630471e+01 -3.802237e+01 1.648251e+01 -3.194192e-01 4.144244e+01 < Total dipole moment: 86 -1.435510e+01 6.237669e+00 -1.209260e-01 1.565222e+01 -3.648703e+01 1.585458e+01 -3.073632e-01 3.978398e+01 < Total dipole moment: 87 -1.444397e+01 6.035709e+00 -1.166611e-01 1.565476e+01 -3.671291e+01 1.534124e+01 -2.965231e-01 3.979045e+01 < Total dipole moment: 88 -1.458355e+01 6.158819e+00 -1.342336e-01 1.583127e+01 -3.706769e+01 1.565416e+01 -3.411878e-01 4.023907e+01 < Total dipole moment: 89 -1.439297e+01 6.192032e+00 -1.210194e-01 1.566887e+01 -3.658328e+01 1.573858e+01 -3.076007e-01 3.982629e+01 < Total dipole moment: 90 -1.433192e+01 6.202571e+00 -1.213398e-01 1.561699e+01 -3.642811e+01 1.576537e+01 -3.084150e-01 3.969445e+01 < Total dipole moment: 91 -1.460561e+01 6.411814e+00 -1.123389e-01 1.595142e+01 -3.712377e+01 1.629721e+01 -2.855370e-01 4.054448e+01 < Total dipole moment: 92 -1.490934e+01 6.116375e+00 -1.169780e-01 1.611559e+01 -3.789578e+01 1.554628e+01 -2.973284e-01 4.096176e+01 < Total dipole moment: 93 -1.497692e+01 6.135247e+00 -1.176933e-01 1.618528e+01 -3.806754e+01 1.559425e+01 -2.991467e-01 4.113888e+01 < Total dipole moment: 94 -1.462352e+01 5.922100e+00 -1.329355e-01 1.577771e+01 -3.716928e+01 1.505248e+01 -3.378885e-01 4.010295e+01 < Total dipole moment: 95 -1.445835e+01 5.894156e+00 -1.185692e-01 1.561406e+01 -3.674946e+01 1.498145e+01 -3.013729e-01 3.968700e+01 < Total dipole moment: 96 -1.511466e+01 6.320507e+00 -1.156134e-01 1.638338e+01 -3.841765e+01 1.606513e+01 -2.938600e-01 4.164241e+01 < Total dipole moment: 97 -1.416019e+01 5.758738e+00 -1.326194e-01 1.528698e+01 -3.599163e+01 1.463726e+01 -3.370850e-01 3.885563e+01 < Total dipole moment: 98 -1.574098e+01 6.048382e+00 -1.092052e-01 1.686337e+01 -4.000959e+01 1.537346e+01 -2.775720e-01 4.286243e+01 < Total dipole moment: 99 -1.513437e+01 6.177159e+00 -1.169259e-01 1.634687e+01 -3.846773e+01 1.570078e+01 -2.971960e-01 4.154960e+01 < Total dipole moment: 100 -1.473096e+01 6.077909e+00 -1.151553e-01 1.593598e+01 -3.744237e+01 1.544851e+01 -2.926956e-01 4.050522e+01 < Total dipole moment: 101 -1.514035e+01 6.225196e+00 -1.234295e-01 1.637066e+01 -3.848294e+01 1.582287e+01 -3.137267e-01 4.161007e+01 < Total dipole moment: 102 -1.520185e+01 5.730030e+00 -1.006678e-01 1.624622e+01 -3.863926e+01 1.456429e+01 -2.558722e-01 4.129378e+01 < Total dipole moment: 103 -1.519969e+01 6.313322e+00 -1.225382e-01 1.645915e+01 -3.863377e+01 1.604687e+01 -3.114610e-01 4.183500e+01 < Total dipole moment: 104 -1.496770e+01 5.718750e+00 -1.155144e-01 1.602340e+01 -3.804410e+01 1.453561e+01 -2.936083e-01 4.072744e+01 < Total dipole moment: 105 -1.487167e+01 6.339587e+00 -1.211758e-01 1.616699e+01 -3.780002e+01 1.611363e+01 -3.079982e-01 4.109240e+01 < Total dipole moment: 106 -1.490077e+01 6.141233e+00 -1.171733e-01 1.611711e+01 -3.787398e+01 1.560946e+01 -2.978248e-01 4.096562e+01 < Total dipole moment: 107 -1.493220e+01 6.424859e+00 -1.182537e-01 1.625618e+01 -3.795388e+01 1.633037e+01 -3.005710e-01 4.131910e+01 < Total dipole moment: 108 -1.580309e+01 6.467349e+00 -1.344291e-01 1.707578e+01 -4.016746e+01 1.643836e+01 -3.416847e-01 4.340232e+01 < Total dipole moment: 109 -1.491097e+01 6.274981e+00 -1.245311e-01 1.617801e+01 -3.789992e+01 1.594941e+01 -3.165266e-01 4.112041e+01 < Total dipole moment: 110 -1.466884e+01 6.051445e+00 -1.298534e-01 1.586857e+01 -3.728447e+01 1.538124e+01 -3.300546e-01 4.033390e+01 < Total dipole moment: 111 -1.443513e+01 5.391463e+00 -1.062493e-01 1.540948e+01 -3.669045e+01 1.370374e+01 -2.700588e-01 3.916701e+01 < Total dipole moment: 112 -1.586119e+01 6.475734e+00 -1.240584e-01 1.713265e+01 -4.031513e+01 1.645968e+01 -3.153250e-01 4.354687e+01 < Total dipole moment: 113 -1.499652e+01 6.310677e+00 -1.255308e-01 1.627071e+01 -3.811735e+01 1.604014e+01 -3.190674e-01 4.135602e+01 < Total dipole moment: 114 -1.508064e+01 6.466377e+00 -1.199418e-01 1.640896e+01 -3.833117e+01 1.643590e+01 -3.048618e-01 4.170744e+01 < Total dipole moment: 115 -1.565036e+01 6.383998e+00 -1.258421e-01 1.690281e+01 -3.977925e+01 1.622651e+01 -3.198588e-01 4.296266e+01 < Total dipole moment: 116 -1.467990e+01 6.446088e+00 -1.295727e-01 1.603335e+01 -3.731259e+01 1.638433e+01 -3.293410e-01 4.075272e+01 < Total dipole moment: 117 -1.528417e+01 6.253356e+00 -1.238757e-01 1.651441e+01 -3.884850e+01 1.589445e+01 -3.148606e-01 4.197546e+01 < Total dipole moment: 118 -1.502933e+01 6.321772e+00 -1.296982e-01 1.630529e+01 -3.820075e+01 1.606835e+01 -3.296600e-01 4.144391e+01 < Total dipole moment: 119 -1.531076e+01 6.272804e+00 -1.293562e-01 1.654643e+01 -3.891608e+01 1.594388e+01 -3.287907e-01 4.205683e+01 < Total dipole moment: 120 -1.513963e+01 6.263937e+00 -1.283354e-01 1.638481e+01 -3.848112e+01 1.592134e+01 -3.261961e-01 4.164603e+01 < Total dipole moment: 121 -1.531218e+01 6.131746e+00 -1.307556e-01 1.649480e+01 -3.891969e+01 1.558535e+01 -3.323476e-01 4.192560e+01 < Total dipole moment: 122 -1.477031e+01 5.939063e+00 -1.296285e-01 1.592016e+01 -3.754240e+01 1.509560e+01 -3.294827e-01 4.046501e+01 < Total dipole moment: 123 -1.623857e+01 6.579306e+00 -1.239882e-01 1.752123e+01 -4.127433e+01 1.672293e+01 -3.151467e-01 4.453455e+01 < Total dipole moment: 124 -1.638652e+01 6.765363e+00 -1.225998e-01 1.772860e+01 -4.165039e+01 1.719584e+01 -3.116177e-01 4.506161e+01 < Total dipole moment: 125 -1.576903e+01 6.406779e+00 -1.228511e-01 1.702129e+01 -4.008089e+01 1.628441e+01 -3.122565e-01 4.326382e+01 < Total dipole moment: 126 -1.567506e+01 6.337772e+00 -1.282447e-01 1.690832e+01 -3.984204e+01 1.610901e+01 -3.259656e-01 4.297667e+01 < Total dipole moment: 127 -1.565170e+01 6.448066e+00 -1.290102e-01 1.692837e+01 -3.978265e+01 1.638935e+01 -3.279113e-01 4.302764e+01 < Total dipole moment: 128 -1.589365e+01 6.851778e+00 -1.210156e-01 1.730808e+01 -4.039763e+01 1.741548e+01 -3.075911e-01 4.399275e+01 < Total dipole moment: 129 -1.516234e+01 6.224190e+00 -1.269318e-01 1.639065e+01 -3.853884e+01 1.582032e+01 -3.226285e-01 4.166087e+01 < Total dipole moment: 130 -1.586593e+01 6.779956e+00 -1.195243e-01 1.725427e+01 -4.032717e+01 1.723293e+01 -3.038004e-01 4.385598e+01 < Total dipole moment: 131 -1.525722e+01 6.631193e+00 -1.268668e-01 1.663645e+01 -3.877999e+01 1.685482e+01 -3.224632e-01 4.228565e+01 < Total dipole moment: 132 -1.510873e+01 6.450994e+00 -1.260661e-01 1.642879e+01 -3.840258e+01 1.639679e+01 -3.204282e-01 4.175782e+01 < Total dipole moment: 133 -1.560679e+01 6.029507e+00 -1.214810e-01 1.673146e+01 -3.966852e+01 1.532548e+01 -3.087741e-01 4.252713e+01 < Total dipole moment: 134 -1.506671e+01 5.692180e+00 -1.116048e-01 1.610650e+01 -3.829577e+01 1.446808e+01 -2.836713e-01 4.093864e+01 < Total dipole moment: 135 -1.594792e+01 6.517100e+00 -1.484727e-01 1.722878e+01 -4.053558e+01 1.656482e+01 -3.773800e-01 4.379120e+01 < Total dipole moment: 136 -1.623251e+01 6.611346e+00 -1.386055e-01 1.752779e+01 -4.125894e+01 1.680437e+01 -3.523002e-01 4.455121e+01 < Total dipole moment: 137 -1.584243e+01 6.383525e+00 -1.369428e-01 1.708072e+01 -4.026746e+01 1.622531e+01 -3.480739e-01 4.341486e+01 < Total dipole moment: 138 -1.532900e+01 6.190608e+00 -1.358470e-01 1.653240e+01 -3.896244e+01 1.573496e+01 -3.452887e-01 4.202118e+01 < Total dipole moment: 139 -1.628276e+01 6.621241e+00 -1.350829e-01 1.757804e+01 -4.138666e+01 1.682952e+01 -3.433464e-01 4.467892e+01 < Total dipole moment: 140 -1.629381e+01 6.759518e+00 -1.345393e-01 1.764079e+01 -4.141473e+01 1.718098e+01 -3.419648e-01 4.483841e+01 < Total dipole moment: 141 -1.565378e+01 6.401569e+00 -1.335436e-01 1.691268e+01 -3.978796e+01 1.627117e+01 -3.394339e-01 4.298776e+01 < Total dipole moment: 142 -1.574117e+01 6.764990e+00 -1.314207e-01 1.713379e+01 -4.001006e+01 1.719489e+01 -3.340381e-01 4.354975e+01 < Total dipole moment: 143 -1.587150e+01 6.942891e+00 -1.318183e-01 1.732413e+01 -4.034133e+01 1.764707e+01 -3.350489e-01 4.403356e+01 < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic dipole moment: 0 -2.769254e+01 1.111650e+01 -2.279150e-01 2.984134e+01 -7.038744e+01 2.825533e+01 -5.793022e-01 7.584913e+01 < Electronic dipole moment: 1 -2.790229e+01 1.077324e+01 -2.341997e-01 2.991079e+01 -7.092056e+01 2.738286e+01 -5.952764e-01 7.602566e+01 < Electronic dipole moment: 2 -2.746808e+01 1.054686e+01 -2.186781e-01 2.942414e+01 -6.981692e+01 2.680746e+01 -5.558245e-01 7.478871e+01 < Electronic dipole moment: 3 -2.825736e+01 1.122007e+01 -2.615491e-01 3.040455e+01 -7.182305e+01 2.851859e+01 -6.647916e-01 7.728068e+01 < Electronic dipole moment: 4 -2.849607e+01 1.129975e+01 -2.513324e-01 3.065573e+01 -7.242980e+01 2.872110e+01 -6.388233e-01 7.791910e+01 < Electronic dipole moment: 5 -2.752541e+01 1.059418e+01 -2.217466e-01 2.949464e+01 -6.996262e+01 2.692773e+01 -5.636238e-01 7.496791e+01 < Electronic dipole moment: 6 -2.807182e+01 1.107457e+01 -2.449074e-01 3.017835e+01 -7.135146e+01 2.814875e+01 -6.224925e-01 7.670574e+01 < Electronic dipole moment: 7 -2.710466e+01 1.039261e+01 -2.071038e-01 2.902949e+01 -6.889318e+01 2.641538e+01 -5.264054e-01 7.378563e+01 < Electronic dipole moment: 8 -2.709849e+01 1.076415e+01 -2.051737e-01 2.915883e+01 -6.887751e+01 2.735974e+01 -5.214995e-01 7.411436e+01 < Electronic dipole moment: 9 -2.780788e+01 1.106102e+01 -2.372885e-01 2.992793e+01 -7.068061e+01 2.811432e+01 -6.031272e-01 7.606923e+01 < Electronic dipole moment: 10 -2.798952e+01 1.111423e+01 -2.303127e-01 3.011631e+01 -7.114227e+01 2.824955e+01 -5.853966e-01 7.654804e+01 < Electronic dipole moment: 11 -2.764845e+01 1.091715e+01 -2.462293e-01 2.972678e+01 -7.027535e+01 2.774863e+01 -6.258526e-01 7.555795e+01 < Electronic dipole moment: 12 -2.854255e+01 1.132101e+01 -2.261039e-01 3.070657e+01 -7.254794e+01 2.877515e+01 -5.746990e-01 7.804834e+01 < Electronic dipole moment: 13 -2.846631e+01 1.121783e+01 -2.122462e-01 3.059764e+01 -7.235416e+01 2.851289e+01 -5.394762e-01 7.777147e+01 < Electronic dipole moment: 14 -2.681162e+01 1.058094e+01 -1.975354e-01 2.882461e+01 -6.814835e+01 2.689406e+01 -5.020851e-01 7.326487e+01 < Electronic dipole moment: 15 -2.772680e+01 1.091929e+01 -2.331955e-01 2.980035e+01 -7.047451e+01 2.775408e+01 -5.927240e-01 7.574495e+01 < Electronic dipole moment: 16 -2.731080e+01 1.026534e+01 -2.312924e-01 2.917722e+01 -6.941714e+01 2.609189e+01 -5.878867e-01 7.416112e+01 < Electronic dipole moment: 17 -2.848707e+01 1.128929e+01 -2.460328e-01 3.064346e+01 -7.240692e+01 2.869452e+01 -6.253532e-01 7.788793e+01 < Electronic dipole moment: 18 -2.739156e+01 1.083404e+01 -2.313408e-01 2.945722e+01 -6.962242e+01 2.753739e+01 -5.880097e-01 7.487279e+01 < Electronic dipole moment: 19 -2.716867e+01 1.075027e+01 -2.042268e-01 2.921894e+01 -6.905587e+01 2.732447e+01 -5.190928e-01 7.426715e+01 < Electronic dipole moment: 20 -2.804980e+01 1.103761e+01 -2.172995e-01 3.014411e+01 -7.129550e+01 2.805482e+01 -5.523203e-01 7.661871e+01 < Electronic dipole moment: 21 -2.844188e+01 1.137175e+01 -2.442119e-01 3.063196e+01 -7.229208e+01 2.890410e+01 -6.207249e-01 7.785870e+01 < Electronic dipole moment: 22 -2.730093e+01 1.103772e+01 -2.157699e-01 2.944858e+01 -6.939206e+01 2.805509e+01 -5.484324e-01 7.485083e+01 < Electronic dipole moment: 23 -2.747712e+01 1.090499e+01 -2.069628e-01 2.956271e+01 -6.983987e+01 2.771773e+01 -5.260470e-01 7.514092e+01 < Electronic dipole moment: 24 -2.750101e+01 1.119826e+01 -2.125940e-01 2.969430e+01 -6.990060e+01 2.846313e+01 -5.403601e-01 7.547540e+01 < Electronic dipole moment: 25 -2.674671e+01 9.888810e+00 -2.216202e-01 2.851708e+01 -6.798336e+01 2.513485e+01 -5.633025e-01 7.248321e+01 < Electronic dipole moment: 26 -2.788115e+01 1.080877e+01 -2.448458e-01 2.990398e+01 -7.086684e+01 2.747315e+01 -6.223360e-01 7.600836e+01 < Electronic dipole moment: 27 -2.750221e+01 1.054958e+01 -2.562834e-01 2.945727e+01 -6.990365e+01 2.681437e+01 -6.514075e-01 7.487293e+01 < Electronic dipole moment: 28 -2.789346e+01 1.109480e+01 -2.445894e-01 3.001999e+01 -7.089812e+01 2.820018e+01 -6.216843e-01 7.630321e+01 < Electronic dipole moment: 29 -2.714252e+01 1.077399e+01 -2.087510e-01 2.920340e+01 -6.898942e+01 2.738475e+01 -5.305922e-01 7.422766e+01 < Electronic dipole moment: 30 -2.814365e+01 1.138290e+01 -2.276290e-01 3.035931e+01 -7.153405e+01 2.893245e+01 -5.785752e-01 7.716567e+01 < Electronic dipole moment: 31 -2.812731e+01 1.108844e+01 -2.343518e-01 3.023498e+01 -7.149250e+01 2.818401e+01 -5.956629e-01 7.684966e+01 < Electronic dipole moment: 32 -2.899344e+01 1.184951e+01 -2.459463e-01 3.132237e+01 -7.369399e+01 3.011847e+01 -6.251332e-01 7.961355e+01 < Electronic dipole moment: 33 -2.900403e+01 1.182097e+01 -2.367188e-01 3.132132e+01 -7.372089e+01 3.004592e+01 -6.016793e-01 7.961086e+01 < Electronic dipole moment: 34 -2.823914e+01 1.151306e+01 -2.287642e-01 3.049675e+01 -7.177675e+01 2.926329e+01 -5.814607e-01 7.751503e+01 < Electronic dipole moment: 35 -2.792016e+01 1.136389e+01 -2.386887e-01 3.014515e+01 -7.096598e+01 2.888414e+01 -6.066862e-01 7.662136e+01 < Electronic dipole moment: 36 -2.809052e+01 1.149482e+01 -2.288288e-01 3.035228e+01 -7.139900e+01 2.921692e+01 -5.816250e-01 7.714781e+01 < Electronic dipole moment: 37 -2.785887e+01 1.096238e+01 -2.374046e-01 2.993905e+01 -7.081019e+01 2.786359e+01 -6.034225e-01 7.609748e+01 < Electronic dipole moment: 38 -2.831328e+01 1.155430e+01 -2.320071e-01 3.058100e+01 -7.196519e+01 2.936810e+01 -5.897034e-01 7.772916e+01 < Electronic dipole moment: 39 -2.770282e+01 1.138088e+01 -2.371805e-01 2.995041e+01 -7.041356e+01 2.892731e+01 -6.028529e-01 7.612635e+01 < Electronic dipole moment: 40 -2.762902e+01 1.106976e+01 -2.286098e-01 2.976499e+01 -7.022598e+01 2.813652e+01 -5.810682e-01 7.565507e+01 < Electronic dipole moment: 41 -2.769138e+01 1.101085e+01 -2.319187e-01 2.980109e+01 -7.038448e+01 2.798680e+01 -5.894787e-01 7.574684e+01 < Electronic dipole moment: 42 -2.776272e+01 1.120288e+01 -2.437995e-01 2.993881e+01 -7.056581e+01 2.847488e+01 -6.196765e-01 7.609689e+01 < Electronic dipole moment: 43 -2.800356e+01 1.143401e+01 -2.294883e-01 3.024878e+01 -7.117797e+01 2.906236e+01 -5.833012e-01 7.688475e+01 < Electronic dipole moment: 44 -2.862816e+01 1.158460e+01 -2.293922e-01 3.088409e+01 -7.276554e+01 2.944513e+01 -5.830569e-01 7.849955e+01 < Electronic dipole moment: 45 -2.775087e+01 1.117401e+01 -2.335370e-01 2.991695e+01 -7.053569e+01 2.840151e+01 -5.935920e-01 7.604131e+01 < Electronic dipole moment: 46 -2.766574e+01 1.128284e+01 -2.202478e-01 2.987882e+01 -7.031930e+01 2.867811e+01 -5.598142e-01 7.594440e+01 < Electronic dipole moment: 47 -2.721893e+01 1.058807e+01 -2.424102e-01 2.920678e+01 -6.918363e+01 2.691219e+01 -6.161453e-01 7.423625e+01 < Electronic dipole moment: 48 -2.818617e+01 1.142462e+01 -2.274007e-01 3.041437e+01 -7.164211e+01 2.903849e+01 -5.779949e-01 7.730562e+01 < Electronic dipole moment: 49 -2.834524e+01 1.152763e+01 -2.388973e-01 3.060059e+01 -7.204643e+01 2.930033e+01 -6.072166e-01 7.777896e+01 < Electronic dipole moment: 50 -2.834023e+01 1.109015e+01 -2.149318e-01 3.043364e+01 -7.203370e+01 2.818835e+01 -5.463021e-01 7.735461e+01 < Electronic dipole moment: 51 -2.760993e+01 1.126879e+01 -2.211924e-01 2.982185e+01 -7.017746e+01 2.864242e+01 -5.622152e-01 7.579960e+01 < Electronic dipole moment: 52 -2.745385e+01 1.124589e+01 -2.220071e-01 2.966872e+01 -6.978073e+01 2.858420e+01 -5.642858e-01 7.541038e+01 < Electronic dipole moment: 53 -2.773997e+01 1.068616e+01 -2.437288e-01 2.972809e+01 -7.050797e+01 2.716153e+01 -6.194969e-01 7.556128e+01 < Electronic dipole moment: 54 -2.780196e+01 1.144073e+01 -2.284377e-01 3.006478e+01 -7.066554e+01 2.907943e+01 -5.806308e-01 7.641707e+01 < Electronic dipole moment: 55 -2.769852e+01 1.131812e+01 -2.271723e-01 2.992256e+01 -7.040264e+01 2.876780e+01 -5.774144e-01 7.605558e+01 < Electronic dipole moment: 56 -2.770779e+01 1.138017e+01 -2.226090e-01 2.995462e+01 -7.042619e+01 2.892551e+01 -5.658157e-01 7.613708e+01 < Electronic dipole moment: 57 -2.884969e+01 1.186406e+01 -2.315086e-01 3.119478e+01 -7.332861e+01 3.015544e+01 -5.884362e-01 7.928923e+01 < Electronic dipole moment: 58 -2.899269e+01 1.178779e+01 -2.256606e-01 3.129822e+01 -7.369208e+01 2.996157e+01 -5.735720e-01 7.955217e+01 < Electronic dipole moment: 59 -2.783031e+01 1.076715e+01 -2.053010e-01 2.984125e+01 -7.073762e+01 2.736736e+01 -5.218233e-01 7.584890e+01 < Electronic dipole moment: 60 -2.778522e+01 1.077859e+01 -2.435168e-01 2.980362e+01 -7.062299e+01 2.739644e+01 -6.189582e-01 7.575325e+01 < Electronic dipole moment: 61 -2.837208e+01 1.105858e+01 -2.160245e-01 3.045183e+01 -7.211466e+01 2.810810e+01 -5.490797e-01 7.740085e+01 < Electronic dipole moment: 62 -2.795538e+01 1.147320e+01 -2.230255e-01 3.021899e+01 -7.105549e+01 2.916196e+01 -5.668743e-01 7.680901e+01 < Electronic dipole moment: 63 -2.722400e+01 1.116914e+01 -2.116179e-01 2.942687e+01 -6.919652e+01 2.838913e+01 -5.378791e-01 7.479565e+01 < Electronic dipole moment: 64 -2.941865e+01 1.216815e+01 -2.387038e-01 3.183674e+01 -7.477477e+01 3.092837e+01 -6.067247e-01 8.092094e+01 < Electronic dipole moment: 65 -2.818447e+01 1.098732e+01 -2.322379e-01 3.025127e+01 -7.163778e+01 2.792700e+01 -5.902900e-01 7.689107e+01 < Electronic dipole moment: 66 -2.907211e+01 1.190015e+01 -2.266242e-01 3.141421e+01 -7.389394e+01 3.024717e+01 -5.760214e-01 7.984697e+01 < Electronic dipole moment: 67 -2.877570e+01 1.162190e+01 -2.405558e-01 3.103494e+01 -7.314055e+01 2.953994e+01 -6.114321e-01 7.888296e+01 < Electronic dipole moment: 68 -2.876259e+01 1.166684e+01 -2.318561e-01 3.103958e+01 -7.310722e+01 2.965415e+01 -5.893197e-01 7.889475e+01 < Electronic dipole moment: 69 -2.752633e+01 1.077454e+01 -2.366089e-01 2.956087e+01 -6.996495e+01 2.738615e+01 -6.013998e-01 7.513626e+01 < Electronic dipole moment: 70 -2.794205e+01 1.117412e+01 -2.288730e-01 3.009437e+01 -7.102161e+01 2.840179e+01 -5.817372e-01 7.649228e+01 < Electronic dipole moment: 71 -2.777132e+01 1.157336e+01 -2.206336e-01 3.008717e+01 -7.058768e+01 2.941654e+01 -5.607949e-01 7.647397e+01 < Electronic dipole moment: 72 -2.860392e+01 1.179799e+01 -2.342357e-01 3.094239e+01 -7.270392e+01 2.998751e+01 -5.953680e-01 7.864773e+01 < Electronic dipole moment: 73 -2.786300e+01 1.074073e+01 -2.067225e-01 2.986223e+01 -7.082069e+01 2.730022e+01 -5.254363e-01 7.590222e+01 < Electronic dipole moment: 74 -2.784389e+01 1.164653e+01 -2.190684e-01 3.018231e+01 -7.077212e+01 2.960252e+01 -5.568165e-01 7.671579e+01 < Electronic dipole moment: 75 -2.734587e+01 1.140168e+01 -2.110323e-01 2.962836e+01 -6.950628e+01 2.898019e+01 -5.363907e-01 7.530778e+01 < Electronic dipole moment: 76 -2.766590e+01 1.066388e+01 -2.226680e-01 2.965080e+01 -7.031972e+01 2.710488e+01 -5.659657e-01 7.536483e+01 < Electronic dipole moment: 77 -2.736966e+01 1.132027e+01 -2.221671e-01 2.961919e+01 -6.956676e+01 2.877325e+01 -5.646926e-01 7.528448e+01 < Electronic dipole moment: 78 -2.734930e+01 1.091765e+01 -2.418767e-01 2.944890e+01 -6.951500e+01 2.774990e+01 -6.147894e-01 7.485166e+01 < Electronic dipole moment: 79 -2.840479e+01 1.149840e+01 -2.286810e-01 3.064470e+01 -7.219778e+01 2.922603e+01 -5.812492e-01 7.789106e+01 < Electronic dipole moment: 80 -2.849641e+01 1.189323e+01 -2.260183e-01 3.087953e+01 -7.243066e+01 3.022957e+01 -5.744814e-01 7.848795e+01 < Electronic dipole moment: 81 -2.725608e+01 1.078865e+01 -2.405948e-01 2.931461e+01 -6.927805e+01 2.742202e+01 -6.115311e-01 7.451033e+01 < Electronic dipole moment: 82 -2.861284e+01 1.151670e+01 -2.405793e-01 3.084456e+01 -7.272661e+01 2.927254e+01 -6.114916e-01 7.839908e+01 < Electronic dipole moment: 83 -2.886925e+01 1.222802e+01 -2.344271e-01 3.135304e+01 -7.337833e+01 3.108052e+01 -5.958543e-01 7.969149e+01 < Electronic dipole moment: 84 -2.857057e+01 1.164558e+01 -2.296275e-01 3.085368e+01 -7.261916e+01 2.960012e+01 -5.836551e-01 7.842225e+01 < Electronic dipole moment: 85 -2.878007e+01 1.193496e+01 -2.386163e-01 3.115755e+01 -7.315166e+01 3.033565e+01 -6.065023e-01 7.919460e+01 < Electronic dipole moment: 86 -2.817602e+01 1.168791e+01 -2.338731e-01 3.050492e+01 -7.161632e+01 2.970772e+01 -5.944463e-01 7.753579e+01 < Electronic dipole moment: 87 -2.826489e+01 1.148595e+01 -2.296083e-01 3.051039e+01 -7.184220e+01 2.919439e+01 -5.836062e-01 7.754969e+01 < Electronic dipole moment: 88 -2.840447e+01 1.160906e+01 -2.471808e-01 3.068624e+01 -7.219698e+01 2.950730e+01 -6.282709e-01 7.799667e+01 < Electronic dipole moment: 89 -2.821389e+01 1.164228e+01 -2.339666e-01 3.052246e+01 -7.171256e+01 2.959172e+01 -5.946838e-01 7.758038e+01 < Electronic dipole moment: 90 -2.815284e+01 1.165282e+01 -2.342869e-01 3.047007e+01 -7.155740e+01 2.961851e+01 -5.954981e-01 7.744722e+01 < Electronic dipole moment: 91 -2.842654e+01 1.186206e+01 -2.252860e-01 3.080304e+01 -7.225306e+01 3.015035e+01 -5.726201e-01 7.829353e+01 < Electronic dipole moment: 92 -2.873027e+01 1.156662e+01 -2.299251e-01 3.097205e+01 -7.302507e+01 2.939942e+01 -5.844115e-01 7.872311e+01 < Electronic dipole moment: 93 -2.879784e+01 1.158549e+01 -2.306405e-01 3.104178e+01 -7.319682e+01 2.944739e+01 -5.862297e-01 7.890036e+01 < Electronic dipole moment: 94 -2.844444e+01 1.137234e+01 -2.458827e-01 3.063457e+01 -7.229857e+01 2.890562e+01 -6.249716e-01 7.786532e+01 < Electronic dipole moment: 95 -2.827927e+01 1.134440e+01 -2.315163e-01 3.047074e+01 -7.187875e+01 2.883460e+01 -5.884560e-01 7.744892e+01 < Electronic dipole moment: 96 -2.893559e+01 1.177075e+01 -2.285605e-01 3.123893e+01 -7.354694e+01 2.991827e+01 -5.809430e-01 7.940146e+01 < Electronic dipole moment: 97 -2.798112e+01 1.120898e+01 -2.455666e-01 3.014373e+01 -7.112092e+01 2.849040e+01 -6.241680e-01 7.661773e+01 < Electronic dipole moment: 98 -2.956190e+01 1.149863e+01 -2.221523e-01 3.172024e+01 -7.513888e+01 2.922660e+01 -5.646550e-01 8.062483e+01 < Electronic dipole moment: 99 -2.895529e+01 1.162740e+01 -2.298731e-01 3.120349e+01 -7.359702e+01 2.955392e+01 -5.842791e-01 7.931139e+01 < Electronic dipole moment: 100 -2.855188e+01 1.152815e+01 -2.281024e-01 3.079221e+01 -7.257166e+01 2.930165e+01 -5.797787e-01 7.826601e+01 < Electronic dipole moment: 101 -2.896127e+01 1.167544e+01 -2.363767e-01 3.122702e+01 -7.361222e+01 2.967602e+01 -6.008097e-01 7.937119e+01 < Electronic dipole moment: 102 -2.902277e+01 1.118027e+01 -2.136150e-01 3.110250e+01 -7.376855e+01 2.841743e+01 -5.429553e-01 7.905469e+01 < Electronic dipole moment: 103 -2.902061e+01 1.176357e+01 -2.354853e-01 3.131506e+01 -7.376305e+01 2.990001e+01 -5.985441e-01 7.959495e+01 < Electronic dipole moment: 104 -2.878862e+01 1.116899e+01 -2.284615e-01 3.088014e+01 -7.317339e+01 2.838876e+01 -5.806913e-01 7.848951e+01 < Electronic dipole moment: 105 -2.869259e+01 1.178983e+01 -2.341229e-01 3.102128e+01 -7.292930e+01 2.996677e+01 -5.950812e-01 7.884824e+01 < Electronic dipole moment: 106 -2.872169e+01 1.159148e+01 -2.301204e-01 3.097339e+01 -7.300327e+01 2.946260e+01 -5.849079e-01 7.872652e+01 < Electronic dipole moment: 107 -2.875312e+01 1.187510e+01 -2.312009e-01 3.110970e+01 -7.308316e+01 3.018351e+01 -5.876541e-01 7.907299e+01 < Electronic dipole moment: 108 -2.962401e+01 1.191759e+01 -2.473762e-01 3.193231e+01 -7.529674e+01 3.029151e+01 -6.287678e-01 8.116385e+01 < Electronic dipole moment: 109 -2.873189e+01 1.172523e+01 -2.374783e-01 3.103319e+01 -7.302921e+01 2.980256e+01 -6.036097e-01 7.887853e+01 < Electronic dipole moment: 110 -2.848976e+01 1.150169e+01 -2.428006e-01 3.072481e+01 -7.241376e+01 2.923439e+01 -6.171377e-01 7.809470e+01 < Electronic dipole moment: 111 -2.825605e+01 1.084171e+01 -2.191964e-01 3.026541e+01 -7.181974e+01 2.755688e+01 -5.571419e-01 7.692702e+01 < Electronic dipole moment: 112 -2.968211e+01 1.192598e+01 -2.370055e-01 3.198926e+01 -7.544441e+01 3.031282e+01 -6.024081e-01 8.130861e+01 < Electronic dipole moment: 113 -2.881744e+01 1.176092e+01 -2.384779e-01 3.112589e+01 -7.324664e+01 2.989329e+01 -6.061505e-01 7.911413e+01 < Electronic dipole moment: 114 -2.890156e+01 1.191662e+01 -2.328890e-01 3.126276e+01 -7.346046e+01 3.028904e+01 -5.919449e-01 7.946204e+01 < Electronic dipole moment: 115 -2.947128e+01 1.183424e+01 -2.387893e-01 3.175945e+01 -7.490853e+01 3.007965e+01 -6.069419e-01 8.072448e+01 < Electronic dipole moment: 116 -2.850082e+01 1.189633e+01 -2.425198e-01 3.088492e+01 -7.244188e+01 3.023747e+01 -6.164240e-01 7.850166e+01 < Electronic dipole moment: 117 -2.910510e+01 1.170360e+01 -2.368228e-01 3.137096e+01 -7.397779e+01 2.974759e+01 -6.019437e-01 7.973704e+01 < Electronic dipole moment: 118 -2.885025e+01 1.177202e+01 -2.426454e-01 3.116049e+01 -7.333004e+01 2.992149e+01 -6.167431e-01 7.920209e+01 < Electronic dipole moment: 119 -2.913168e+01 1.172305e+01 -2.423034e-01 3.140292e+01 -7.404537e+01 2.979702e+01 -6.158738e-01 7.981828e+01 < Electronic dipole moment: 120 -2.896056e+01 1.171418e+01 -2.412826e-01 3.124090e+01 -7.361040e+01 2.977448e+01 -6.132792e-01 7.940647e+01 < Electronic dipole moment: 121 -2.913310e+01 1.158199e+01 -2.437027e-01 3.135187e+01 -7.404897e+01 2.943849e+01 -6.194306e-01 7.968851e+01 < Electronic dipole moment: 122 -2.859124e+01 1.138931e+01 -2.425756e-01 3.077717e+01 -7.267169e+01 2.894874e+01 -6.165658e-01 7.822777e+01 < Electronic dipole moment: 123 -3.005949e+01 1.202955e+01 -2.369354e-01 3.237806e+01 -7.640361e+01 3.057607e+01 -6.022298e-01 8.229685e+01 < Electronic dipole moment: 124 -3.020744e+01 1.221561e+01 -2.355470e-01 3.258475e+01 -7.677968e+01 3.104898e+01 -5.987008e-01 8.282220e+01 < Electronic dipole moment: 125 -2.958996e+01 1.185702e+01 -2.357983e-01 3.187805e+01 -7.521018e+01 3.013755e+01 -5.993396e-01 8.102594e+01 < Electronic dipole moment: 126 -2.949598e+01 1.178802e+01 -2.411919e-01 3.176521e+01 -7.497132e+01 2.996216e+01 -6.130487e-01 8.073912e+01 < Electronic dipole moment: 127 -2.947262e+01 1.189831e+01 -2.419574e-01 3.178464e+01 -7.491194e+01 3.024250e+01 -6.149944e-01 8.078852e+01 < Electronic dipole moment: 128 -2.971457e+01 1.230202e+01 -2.339628e-01 3.216131e+01 -7.552691e+01 3.126863e+01 -5.946742e-01 8.174592e+01 < Electronic dipole moment: 129 -2.898326e+01 1.167443e+01 -2.398789e-01 3.124707e+01 -7.366812e+01 2.967346e+01 -6.097116e-01 7.942215e+01 < Electronic dipole moment: 130 -2.968685e+01 1.223020e+01 -2.324714e-01 3.210827e+01 -7.545646e+01 3.108608e+01 -5.908835e-01 8.161109e+01 < Electronic dipole moment: 131 -2.907814e+01 1.208144e+01 -2.398139e-01 3.148900e+01 -7.390928e+01 3.070796e+01 -6.095463e-01 8.003706e+01 < Electronic dipole moment: 132 -2.892965e+01 1.190124e+01 -2.390133e-01 3.128293e+01 -7.353186e+01 3.024994e+01 -6.075113e-01 7.951329e+01 < Electronic dipole moment: 133 -2.942772e+01 1.147975e+01 -2.344282e-01 3.158845e+01 -7.479781e+01 2.917862e+01 -5.958572e-01 8.028984e+01 < Electronic dipole moment: 134 -2.888764e+01 1.114242e+01 -2.245520e-01 3.096287e+01 -7.342506e+01 2.832122e+01 -5.707544e-01 7.869979e+01 < Electronic dipole moment: 135 -2.976884e+01 1.196734e+01 -2.614198e-01 3.208535e+01 -7.566487e+01 3.041796e+01 -6.644631e-01 8.155285e+01 < Electronic dipole moment: 136 -3.005343e+01 1.206159e+01 -2.515527e-01 3.238447e+01 -7.638822e+01 3.065751e+01 -6.393832e-01 8.231314e+01 < Electronic dipole moment: 137 -2.966336e+01 1.183377e+01 -2.498899e-01 3.193768e+01 -7.539674e+01 3.007845e+01 -6.351570e-01 8.117749e+01 < Electronic dipole moment: 138 -2.914992e+01 1.164085e+01 -2.487942e-01 3.138932e+01 -7.409172e+01 2.958810e+01 -6.323718e-01 7.978370e+01 < Electronic dipole moment: 139 -3.010368e+01 1.207149e+01 -2.480300e-01 3.243477e+01 -7.651594e+01 3.068266e+01 -6.304295e-01 8.244097e+01 < Electronic dipole moment: 140 -3.011473e+01 1.220976e+01 -2.474864e-01 3.249671e+01 -7.654402e+01 3.103413e+01 -6.290479e-01 8.259842e+01 < Electronic dipole moment: 141 -2.947471e+01 1.185181e+01 -2.464907e-01 3.176924e+01 -7.491725e+01 3.012431e+01 -6.265170e-01 8.074937e+01 < Electronic dipole moment: 142 -2.956209e+01 1.221523e+01 -2.443678e-01 3.198732e+01 -7.513935e+01 3.104804e+01 -6.211212e-01 8.130368e+01 < Electronic dipole moment: 143 -2.969242e+01 1.239314e+01 -2.447655e-01 3.217592e+01 -7.547062e+01 3.150021e+01 -6.221319e-01 8.178304e+01 < < | from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Transition dipole moment: 0 -> 1 -4.390327e-01 -1.110962e+00 8.051996e-03 1.194592e+00 -1.115910e+00 -2.823783e+00 2.046614e-02 3.036351e+00 < Transition dipole moment: 0 -> 2 -1.847626e-01 -7.917816e-02 -3.884132e-03 2.010510e-01 -4.696199e-01 -2.012508e-01 -9.872481e-03 5.110207e-01 < Transition dipole moment: 0 -> 3 -5.894386e-02 4.507354e-02 1.557564e-02 7.581954e-02 -1.498204e-01 1.145655e-01 3.958933e-02 1.927141e-01 < Transition dipole moment: 0 -> 4 1.121031e-01 -4.670680e-02 6.515594e-04 1.214457e-01 2.849377e-01 -1.187169e-01 1.656099e-03 3.086842e-01 < Transition dipole moment: 0 -> 5 -1.488280e+00 4.637667e-01 -1.842741e-03 1.558865e+00 -3.782832e+00 1.178778e+00 -4.683782e-03 3.962241e+00 < Transition dipole moment: 0 -> 6 3.350323e-02 9.219506e-02 3.361347e-03 9.815139e-02 8.515673e-02 2.343365e-01 8.543694e-03 2.494760e-01 < Transition dipole moment: 0 -> 7 2.316835e-01 5.368914e-01 -6.322453e-03 5.847817e-01 5.888809e-01 1.364642e+00 -1.607008e-02 1.486367e+00 < Transition dipole moment: 0 -> 8 3.329667e-02 -4.226323e-02 1.314315e-01 1.420179e-01 8.463171e-02 -1.074224e-01 3.340655e-01 3.609735e-01 < Transition dipole moment: 0 -> 9 1.625259e-02 -1.364170e-01 5.061204e-02 1.464081e-01 4.130996e-02 -3.467375e-01 1.286430e-01 3.721323e-01 < Transition dipole moment: 0 -> 10 7.783510e-03 3.725520e-02 2.620195e-02 4.620687e-02 1.978371e-02 9.469329e-02 6.659873e-02 1.174462e-01 < Transition dipole moment: 0 -> 11 9.997143e-03 1.419670e-02 -1.852770e-05 1.736345e-02 2.541021e-02 3.608441e-02 -4.709274e-05 4.413350e-02 < Transition dipole moment: 0 -> 12 5.068552e-02 -3.440484e-02 1.314008e-03 6.127350e-02 1.288298e-01 -8.744841e-02 3.339875e-03 1.557417e-01 < Transition dipole moment: 0 -> 13 3.955004e-02 4.787036e-03 1.290808e-01 1.350888e-01 1.005262e-01 1.216743e-02 3.280908e-01 3.433615e-01 < Transition dipole moment: 0 -> 14 5.898056e-02 -5.830725e-02 2.688306e-05 8.293638e-02 1.499137e-01 -1.482023e-01 6.832994e-05 2.108033e-01 < Transition dipole moment: 0 -> 15 1.677198e-01 -8.509899e-02 -1.117729e-03 1.880772e-01 4.263014e-01 -2.163001e-01 -2.840985e-03 4.780446e-01 < Transition dipole moment: 0 -> 16 -7.504541e-01 3.978022e-01 3.795934e-03 8.493776e-01 -1.907464e+00 1.011112e+00 9.648305e-03 2.158903e+00 < Transition dipole moment: 0 -> 17 2.616639e-02 -1.754292e-02 -1.876103e-04 3.150348e-02 6.650833e-02 -4.458967e-02 -4.768579e-04 8.007386e-02 < Transition dipole moment: 0 -> 18 1.302608e-02 -1.990333e-03 2.462012e-02 2.792473e-02 3.310899e-02 -5.058922e-03 6.257812e-02 7.097760e-02 < Transition dipole moment: 0 -> 19 -7.132744e-03 3.685279e-02 3.435273e-05 3.753672e-02 -1.812963e-02 9.367048e-02 8.731595e-05 9.540885e-02 < Transition dipole moment: 0 -> 20 -2.759875e-02 2.006096e-02 2.304991e-01 2.330106e-01 -7.014903e-02 5.098989e-02 5.858703e-01 5.922541e-01 < Transition dipole moment: 0 -> 21 -6.245775e-03 -1.495687e-03 1.618569e-02 1.741330e-02 -1.587518e-02 -3.801657e-03 4.113992e-02 4.426022e-02 < Transition dipole moment: 0 -> 22 -1.640704e-01 -5.828930e-01 -6.492647e-04 6.055442e-01 -4.170255e-01 -1.481567e+00 -1.650267e-03 1.539140e+00 < Transition dipole moment: 0 -> 23 -3.101940e-01 -2.695392e-01 4.791599e-04 4.109403e-01 -7.884346e-01 -6.851005e-01 1.217903e-03 1.044506e+00 < Transition dipole moment: 0 -> 24 -7.071697e-01 2.945913e-01 -1.035926e-02 7.661464e-01 -1.797447e+00 7.487764e-01 -2.633062e-02 1.947350e+00 < Transition dipole moment: 0 -> 25 -1.525947e-02 -7.486913e-03 2.880811e-02 3.344865e-02 -3.878570e-02 -1.902984e-02 7.322292e-02 8.501801e-02 < Transition dipole moment: 0 -> 26 1.364359e-03 -8.803123e-02 2.412729e-05 8.804181e-02 3.467856e-03 -2.237531e-01 6.132546e-05 2.237800e-01 < Transition dipole moment: 0 -> 27 6.482512e-02 -6.827754e-02 -1.609702e-03 9.416321e-02 1.647691e-01 -1.735442e-01 -4.091455e-03 2.393391e-01 < Transition dipole moment: 0 -> 28 8.254371e-03 4.783853e-02 8.805814e-03 4.933763e-02 2.098052e-02 1.215934e-01 2.238215e-02 1.254038e-01 < Transition dipole moment: 0 -> 29 1.389600e-01 3.169844e-01 -2.215550e-01 4.109448e-01 3.532013e-01 8.056941e-01 -5.631367e-01 1.044518e+00 < Transition dipole moment: 0 -> 30 2.870780e-01 7.292749e-01 1.092480e-01 7.913222e-01 7.296796e-01 1.853632e+00 2.776807e-01 2.011341e+00 < Transition dipole moment: 0 -> 31 5.561413e-02 -4.417401e-02 2.924065e-02 7.680684e-02 1.413571e-01 -1.122792e-01 7.432234e-02 1.952236e-01 < Transition dipole moment: 0 -> 32 -1.098318e+00 5.245895e-01 3.216950e-03 1.217172e+00 -2.791646e+00 1.333374e+00 8.176672e-03 3.093742e+00 < Transition dipole moment: 0 -> 33 2.587917e-01 -1.018752e-01 6.936152e-04 2.781226e-01 6.577831e-01 -2.589410e-01 1.762994e-03 7.069174e-01 < Transition dipole moment: 0 -> 34 -9.998893e-02 -2.637267e-01 9.756272e-03 2.822140e-01 -2.541466e-01 -6.703265e-01 2.479798e-02 7.173165e-01 < Transition dipole moment: 0 -> 35 -5.578548e-02 4.710682e-02 -6.867287e-04 7.301742e-02 -1.417926e-01 1.197336e-01 -1.745491e-03 1.855918e-01 < Transition dipole moment: 0 -> 36 9.681237e-02 2.339063e-01 -1.204247e-02 2.534360e-01 2.460726e-01 5.945307e-01 -3.060892e-02 6.441703e-01 < Transition dipole moment: 0 -> 37 2.056277e-02 2.317612e-01 5.312698e-04 2.326722e-01 5.226535e-02 5.890783e-01 1.350353e-03 5.913939e-01 < Transition dipole moment: 0 -> 38 4.440388e-01 1.089859e+00 3.108086e-03 1.176849e+00 1.128634e+00 2.770147e+00 7.899967e-03 2.991253e+00 < Transition dipole moment: 0 -> 39 6.471164e-01 -1.853307e-01 1.345480e-02 6.732668e-01 1.644806e+00 -4.710636e-01 3.419869e-02 1.711274e+00 < Transition dipole moment: 0 -> 40 2.876442e-01 -1.312651e-01 -3.175038e-03 3.161958e-01 7.311188e-01 -3.336427e-01 -8.070144e-03 8.036898e-01 < Transition dipole moment: 0 -> 41 -2.747080e-01 1.059762e-01 1.962583e-03 2.944475e-01 -6.982383e-01 2.693647e-01 4.988390e-03 7.484110e-01 < Transition dipole moment: 0 -> 42 5.202721e-03 1.798673e-02 -2.121886e-02 2.829896e-02 1.322400e-02 4.571772e-02 -5.393297e-02 7.192879e-02 < Transition dipole moment: 0 -> 43 6.635615e-01 3.930531e-02 -5.421298e-03 6.647467e-01 1.686605e+00 9.990416e-02 -1.377957e-02 1.689618e+00 < Transition dipole moment: 0 -> 44 -2.036008e-01 -5.606420e-01 7.856920e-03 5.965186e-01 -5.175017e-01 -1.425010e+00 1.997030e-02 1.516199e+00 < Transition dipole moment: 0 -> 45 2.907854e-02 -9.526527e-03 -2.405384e-04 3.060023e-02 7.391028e-02 -2.421402e-02 -6.113877e-04 7.777803e-02 < Transition dipole moment: 0 -> 46 -1.756428e-01 2.353071e-01 -1.533702e-03 2.936362e-01 -4.464397e-01 5.980911e-01 -3.898283e-03 7.463488e-01 < Transition dipole moment: 0 -> 47 1.401172e-01 4.181391e-01 -2.860990e-02 4.419182e-01 3.561425e-01 1.062804e+00 -7.271914e-02 1.123244e+00 < Transition dipole moment: 0 -> 48 1.639447e-03 -3.066075e-01 3.340109e-04 3.066120e-01 4.167060e-03 -7.793186e-01 8.489713e-04 7.793302e-01 < Transition dipole moment: 0 -> 49 2.849520e-01 6.230545e-01 1.273379e-02 6.852421e-01 7.242758e-01 1.583647e+00 3.236607e-02 1.741712e+00 < Transition dipole moment: 0 -> 50 5.697372e-03 -1.859820e-02 -3.651450e-01 3.656627e-01 1.448128e-02 -4.727192e-02 -9.281063e-01 9.294222e-01 < Transition dipole moment: 0 -> 51 6.125777e-01 -2.548494e-01 9.723587e-03 6.635467e-01 1.557018e+00 -6.477628e-01 2.471490e-02 1.686568e+00 < Transition dipole moment: 0 -> 52 -1.105938e-01 -2.772580e-01 -8.437127e-04 2.985025e-01 -2.811015e-01 -7.047198e-01 -2.144504e-03 7.587178e-01 < Transition dipole moment: 0 -> 53 3.383361e-02 9.558109e-02 -4.799199e-03 1.015061e-01 8.599646e-02 2.429429e-01 -1.219835e-02 2.580028e-01 < Transition dipole moment: 0 -> 54 -2.976175e-03 1.543333e-02 5.514987e-02 5.734591e-02 -7.564683e-03 3.922761e-02 1.401770e-01 1.457588e-01 < Transition dipole moment: 0 -> 55 -4.604448e-02 -1.634313e-01 -1.791134e-03 1.698031e-01 -1.170334e-01 -4.154011e-01 -4.552611e-03 4.315966e-01 < Transition dipole moment: 0 -> 56 -3.471409e-01 -8.646423e-01 -4.747264e-03 9.317380e-01 -8.823443e-01 -2.197702e+00 -1.206634e-02 2.368242e+00 < Transition dipole moment: 0 -> 57 -3.558825e-02 -1.841313e-02 -7.820566e-03 4.082558e-02 -9.045632e-02 -4.680152e-02 -1.987790e-02 1.037683e-01 < Transition dipole moment: 0 -> 58 4.606644e-01 -4.055309e-01 8.315851e-04 6.137326e-01 1.170892e+00 -1.030757e+00 2.113679e-03 1.559953e+00 < Transition dipole moment: 0 -> 59 9.657676e-03 -1.131867e-02 3.040247e-04 1.488205e-02 2.454737e-02 -2.876919e-02 7.727538e-04 3.782640e-02 < Transition dipole moment: 0 -> 60 5.408323e-03 -1.840403e-02 -7.467512e-04 1.919677e-02 1.374659e-02 -4.677838e-02 -1.898053e-03 4.879332e-02 < Transition dipole moment: 0 -> 61 8.751194e-03 -6.085994e-03 -6.336383e-04 1.067821e-02 2.224332e-02 -1.546906e-02 -1.610548e-03 2.714131e-02 < Transition dipole moment: 0 -> 62 3.221184e-02 7.970263e-02 -7.974041e-05 8.596580e-02 8.187435e-02 2.025839e-01 -2.026799e-04 2.185033e-01 < Transition dipole moment: 0 -> 63 -3.384358e-03 -1.209083e-02 -5.982488e-03 1.390799e-02 -8.602183e-03 -3.073183e-02 -1.520597e-02 3.535059e-02 < Transition dipole moment: 0 -> 64 1.913896e-01 1.011046e-01 7.657841e-03 2.165890e-01 4.864640e-01 2.569824e-01 1.946429e-02 5.505143e-01 < Transition dipole moment: 0 -> 65 -6.022192e-04 4.704048e-03 5.139468e-01 5.139687e-01 -1.530689e-03 1.195650e-02 1.306323e+00 1.306378e+00 < Transition dipole moment: 0 -> 66 7.910516e-03 2.398919e-02 -2.865904e-02 3.820207e-02 2.010653e-02 6.097446e-02 -7.284402e-02 9.710000e-02 < Transition dipole moment: 0 -> 67 -6.315844e-02 -1.581526e-01 -3.937864e-03 1.703430e-01 -1.605328e-01 -4.019838e-01 -1.000905e-02 4.329688e-01 < Transition dipole moment: 0 -> 68 7.964068e-02 -1.595769e-01 3.691326e-03 1.783846e-01 2.024265e-01 -4.056042e-01 9.382418e-03 4.534085e-01 < Transition dipole moment: 0 -> 69 1.103981e-01 3.881695e-01 -4.013929e-03 4.035832e-01 2.806040e-01 9.866287e-01 -1.020239e-02 1.025806e+00 < Transition dipole moment: 0 -> 70 -2.429553e-01 -5.274920e-01 9.467297e-03 5.808311e-01 -6.175309e-01 -1.340751e+00 2.406347e-02 1.476326e+00 < Transition dipole moment: 0 -> 71 5.050876e-01 -2.095293e-01 -3.677657e-02 5.480589e-01 1.283805e+00 -5.325704e-01 -9.347674e-02 1.393027e+00 < Transition dipole moment: 0 -> 72 2.367816e-01 -1.142967e-01 -3.362092e-02 2.650653e-01 6.018388e-01 -2.905133e-01 -8.545587e-02 6.737289e-01 < Transition dipole moment: 0 -> 73 -3.896518e-02 -6.787417e-03 -8.750453e-01 8.759387e-01 -9.903963e-02 -1.725190e-02 -2.224144e+00 2.226415e+00 < Transition dipole moment: 0 -> 74 7.756541e-01 -5.307239e-01 1.542075e-02 9.399707e-01 1.971517e+00 -1.348966e+00 3.919565e-02 2.389168e+00 < Transition dipole moment: 0 -> 75 1.213509e-01 3.042618e-01 4.997728e-03 3.276069e-01 3.084433e-01 7.733565e-01 1.270296e-02 8.326938e-01 < Transition dipole moment: 0 -> 76 3.470771e-02 4.159085e-02 -1.286852e-03 5.418561e-02 8.821822e-02 1.057134e-01 -3.270852e-03 1.377261e-01 < Transition dipole moment: 0 -> 77 2.893011e-01 1.348686e-01 -1.482506e-04 3.191938e-01 7.353301e-01 3.428020e-01 -3.768154e-04 8.113099e-01 < Transition dipole moment: 0 -> 78 4.296262e-02 3.286668e-02 -2.310257e-02 5.881950e-02 1.092001e-01 8.353878e-02 -5.872089e-02 1.495043e-01 < Transition dipole moment: 0 -> 79 3.115486e-01 7.978104e-01 -2.276675e-02 8.567860e-01 7.918777e-01 2.027832e+00 -5.786731e-02 2.177733e+00 < Transition dipole moment: 0 -> 80 -2.496516e-01 2.030044e-01 -3.597085e-03 3.217913e-01 -6.345513e-01 5.159858e-01 -9.142881e-03 8.179122e-01 < Transition dipole moment: 0 -> 81 2.537252e-02 8.901075e-03 -5.076953e-04 2.689333e-02 6.449051e-02 2.262428e-02 -1.290433e-03 6.835605e-02 < Transition dipole moment: 0 -> 82 -3.290074e-01 1.526454e-01 1.392440e-02 3.629606e-01 -8.362535e-01 3.879860e-01 3.539229e-02 9.225539e-01 < Transition dipole moment: 0 -> 83 -1.697620e-01 -4.826569e-01 -2.738671e-03 5.116486e-01 -4.314921e-01 -1.226792e+00 -6.961008e-03 1.300481e+00 < Transition dipole moment: 0 -> 84 -1.516773e-01 -3.963245e-01 -3.684043e-03 4.243733e-01 -3.855253e-01 -1.007357e+00 -9.363905e-03 1.078650e+00 < Transition dipole moment: 0 -> 85 -6.249926e-01 4.149559e-01 9.200466e-03 7.502592e-01 -1.588573e+00 1.054713e+00 2.338526e-02 1.906969e+00 < Transition dipole moment: 0 -> 86 -9.197920e-02 -2.417050e-01 4.363287e-03 2.586513e-01 -2.337878e-01 -6.143529e-01 1.109037e-02 6.574262e-01 < Transition dipole moment: 0 -> 87 6.700094e-01 -7.577996e-02 -3.566283e-03 6.742907e-01 1.702994e+00 -1.926135e-01 -9.064589e-03 1.713876e+00 < Transition dipole moment: 0 -> 88 2.836519e-01 7.115438e-01 -3.305988e-03 7.660051e-01 7.209714e-01 1.808564e+00 -8.402985e-03 1.946991e+00 < Transition dipole moment: 0 -> 89 2.732609e-01 -1.145909e-01 3.446708e-03 2.963351e-01 6.945601e-01 -2.912611e-01 8.760659e-03 7.532088e-01 < Transition dipole moment: 0 -> 90 -3.414123e-01 1.706843e-01 -3.490387e-03 3.817167e-01 -8.677836e-01 4.338364e-01 -8.871679e-03 9.702274e-01 < Transition dipole moment: 0 -> 91 -3.589812e-02 -8.023162e-02 1.069409e-02 8.854463e-02 -9.124393e-02 -2.039285e-01 2.718167e-02 2.250580e-01 < Transition dipole moment: 0 -> 92 1.040731e+00 -4.506270e-01 6.964811e-03 1.134123e+00 2.645275e+00 -1.145380e+00 1.770279e-02 2.882653e+00 < Transition dipole moment: 0 -> 93 -2.674338e-01 1.215255e-01 -4.582198e-03 2.937861e-01 -6.797491e-01 3.088871e-01 -1.164679e-02 7.467300e-01 < Transition dipole moment: 0 -> 94 4.014895e-01 1.002889e+00 1.847042e-04 1.080268e+00 1.020485e+00 2.549089e+00 4.694715e-04 2.745768e+00 < Transition dipole moment: 0 -> 95 -2.386919e-01 -6.055466e-01 4.393572e-03 6.509069e-01 -6.066945e-01 -1.539146e+00 1.116735e-02 1.654441e+00 < Transition dipole moment: 0 -> 96 -6.579065e-02 -1.676512e-01 2.136112e-03 1.801108e-01 -1.672232e-01 -4.261268e-01 5.429456e-03 4.577960e-01 < Transition dipole moment: 0 -> 97 1.515975e-01 1.502048e-02 6.755796e-03 1.524895e-01 3.853225e-01 3.817826e-02 1.717152e-02 3.875898e-01 < Transition dipole moment: 0 -> 98 -1.176859e-03 -1.771870e-02 -7.255045e-01 7.257218e-01 -2.991278e-03 -4.503645e-02 -1.844049e+00 1.844601e+00 < Transition dipole moment: 0 -> 99 -2.565474e-01 -6.522576e-01 1.302404e-02 7.010180e-01 -6.520787e-01 -1.657874e+00 3.310382e-02 1.781810e+00 < Transition dipole moment: 0 -> 100 -2.046312e-01 -5.177824e-01 -1.323089e-02 5.569090e-01 -5.201208e-01 -1.316072e+00 -3.362957e-02 1.415522e+00 < Transition dipole moment: 0 -> 101 -5.144277e-02 8.347863e-02 -5.547480e-04 9.805788e-02 -1.307545e-01 2.121816e-01 -1.410029e-03 2.492383e-01 < Transition dipole moment: 0 -> 102 3.864042e-02 -2.220114e-02 2.055825e-03 4.461165e-02 9.821417e-02 -5.642969e-02 5.225386e-03 1.133915e-01 < Transition dipole moment: 0 -> 103 -7.287952e-01 2.687228e-01 -1.433853e-02 7.768913e-01 -1.852413e+00 6.830253e-01 -3.644491e-02 1.974661e+00 < Transition dipole moment: 0 -> 104 -3.996291e-02 -1.031868e-03 -4.482654e-05 3.997626e-02 -1.015756e-01 -2.622749e-03 -1.139377e-04 1.016095e-01 < Transition dipole moment: 0 -> 105 -8.038684e-03 -1.620090e-02 1.067495e-02 2.100105e-02 -2.043230e-02 -4.117858e-02 2.713301e-02 5.337935e-02 < Transition dipole moment: 0 -> 106 -4.475568e-01 1.392073e-01 -1.301345e-02 4.688871e-01 -1.137576e+00 3.538296e-01 -3.307690e-02 1.191792e+00 < Transition dipole moment: 0 -> 107 7.139526e-01 -2.485637e-01 -3.979409e-03 7.559948e-01 1.814687e+00 -6.317861e-01 -1.011465e-02 1.921547e+00 < Transition dipole moment: 0 -> 108 -2.354360e-01 -5.669691e-01 1.693279e-02 6.141423e-01 -5.984187e-01 -1.441092e+00 4.303887e-02 1.560994e+00 < Transition dipole moment: 0 -> 109 1.610078e-01 4.121288e-01 -1.079167e-02 4.425948e-01 4.092412e-01 1.047527e+00 -2.742970e-02 1.124964e+00 < Transition dipole moment: 0 -> 110 -1.819863e-02 -4.764110e-02 2.999630e-04 5.099955e-02 -4.625632e-02 -1.210916e-01 7.624300e-04 1.296280e-01 < Transition dipole moment: 0 -> 111 3.795442e-03 -7.660169e-04 3.086168e-02 3.110363e-02 9.647053e-03 -1.947021e-03 7.844259e-02 7.905755e-02 < Transition dipole moment: 0 -> 112 1.047615e-01 1.240544e-02 6.627343e-03 1.057014e-01 2.662772e-01 3.153150e-02 1.684503e-02 2.686662e-01 < Transition dipole moment: 0 -> 113 -4.812960e-01 2.284514e-01 -5.028283e-04 5.327628e-01 -1.223333e+00 5.806657e-01 -1.278062e-03 1.354148e+00 < Transition dipole moment: 0 -> 114 2.979052e-01 7.467744e-01 -1.115506e-02 8.040795e-01 7.571997e-01 1.898111e+00 -2.835334e-02 2.043767e+00 < Transition dipole moment: 0 -> 115 2.103645e-01 5.296264e-01 -6.176513e-03 5.699083e-01 5.346933e-01 1.346176e+00 -1.569913e-02 1.448563e+00 < Transition dipole moment: 0 -> 116 1.457394e-01 -4.047820e-02 3.396729e-03 1.512944e-01 3.704326e-01 -1.028853e-01 8.633626e-03 3.845520e-01 < Transition dipole moment: 0 -> 117 6.209075e-01 -2.651564e-01 -7.931660e-05 6.751548e-01 1.578190e+00 -6.739604e-01 -2.016027e-04 1.716073e+00 < Transition dipole moment: 0 -> 118 6.625489e-02 1.660609e-01 -1.347599e-02 1.792973e-01 1.684032e-01 4.220848e-01 -3.425255e-02 4.557285e-01 < Transition dipole moment: 0 -> 119 2.728041e-01 -1.468993e-01 3.268352e-04 3.098412e-01 6.933990e-01 -3.733808e-01 8.307323e-04 7.875380e-01 < Transition dipole moment: 0 -> 120 2.195355e-01 5.559508e-01 -1.436038e-02 5.978991e-01 5.580036e-01 1.413086e+00 -3.650045e-02 1.519708e+00 < Transition dipole moment: 0 -> 121 3.797541e-01 -1.062948e-01 5.538234e-03 3.943887e-01 9.652388e-01 -2.701746e-01 1.407679e-02 1.002436e+00 < Transition dipole moment: 0 -> 122 1.674660e-01 4.252356e-01 -1.036678e-03 4.570244e-01 4.256562e-01 1.080841e+00 -2.634974e-03 1.161640e+00 < Transition dipole moment: 0 -> 123 -7.122016e-02 6.354144e-02 2.729785e-03 9.548444e-02 -1.810236e-01 1.615063e-01 6.938423e-03 2.426973e-01 < Transition dipole moment: 0 -> 124 1.560047e-01 3.957317e-01 -4.488559e-03 4.253953e-01 3.965245e-01 1.005850e+00 -1.140878e-02 1.081247e+00 < Transition dipole moment: 0 -> 125 8.328078e-02 2.121067e-01 -5.550248e-03 2.279381e-01 2.116787e-01 5.391216e-01 -1.410733e-02 5.793609e-01 < Transition dipole moment: 0 -> 126 -3.530794e-02 -8.957231e-02 -3.792285e-03 9.635472e-02 -8.974385e-02 -2.276702e-01 -9.639030e-03 2.449093e-01 < Transition dipole moment: 0 -> 127 -9.792614e-02 1.876496e-01 -5.959960e-04 2.116654e-01 -2.489035e-01 4.769578e-01 -1.514871e-03 5.380000e-01 < Transition dipole moment: 0 -> 128 2.701683e-01 3.156532e-02 6.585691e-03 2.720857e-01 6.866995e-01 8.023105e-02 1.673916e-02 6.915731e-01 < Transition dipole moment: 0 -> 129 5.985058e-04 2.519503e-01 4.508550e-03 2.519913e-01 1.521250e-03 6.403939e-01 1.145959e-02 6.404982e-01 < Transition dipole moment: 0 -> 130 -8.922437e-02 -2.263638e-01 5.693645e-03 2.433803e-01 -2.267858e-01 -5.753595e-01 1.447181e-02 6.186112e-01 < Transition dipole moment: 0 -> 131 1.631050e-02 4.122964e-02 2.526202e-03 4.441055e-02 4.145718e-02 1.047953e-01 6.420966e-03 1.128804e-01 < Transition dipole moment: 0 -> 132 3.659774e-01 3.412054e-02 4.710670e-03 3.675947e-01 9.302218e-01 8.672578e-02 1.197333e-02 9.343326e-01 < Transition dipole moment: 0 -> 133 -1.559857e-03 3.026674e-03 9.881598e-02 9.887463e-02 -3.964762e-03 7.693039e-03 2.511652e-01 2.513143e-01 < Transition dipole moment: 0 -> 134 9.033232e-03 -6.511938e-03 6.619662e-05 1.113593e-02 2.296019e-02 -1.655170e-02 1.682550e-04 2.830472e-02 < Transition dipole moment: 0 -> 135 1.665080e-02 4.347930e-02 -2.189057e-04 4.655906e-02 4.232213e-02 1.105134e-01 -5.564029e-04 1.183414e-01 < Transition dipole moment: 0 -> 136 -2.769733e-02 2.243205e-02 4.387119e-03 3.591081e-02 -7.039961e-02 5.701660e-02 1.115095e-02 9.127618e-02 < Transition dipole moment: 0 -> 137 1.612511e-01 4.079717e-01 -1.343334e-02 4.388886e-01 4.098594e-01 1.036961e+00 -3.414416e-02 1.115544e+00 < Transition dipole moment: 0 -> 138 5.125946e-01 -1.980582e-01 8.493142e-03 5.495929e-01 1.302886e+00 -5.034138e-01 2.158742e-02 1.396926e+00 < Transition dipole moment: 0 -> 139 7.476449e-02 -4.045855e-02 -8.423485e-04 8.501372e-02 1.900324e-01 -1.028354e-01 -2.141037e-03 2.160834e-01 < Transition dipole moment: 0 -> 140 -9.272159e-02 -2.353180e-01 5.016121e-03 2.529763e-01 -2.356748e-01 -5.981187e-01 1.274971e-02 6.430017e-01 < Transition dipole moment: 0 -> 141 -2.327182e-03 -5.677669e-03 4.153355e-04 6.150139e-03 -5.915109e-03 -1.443120e-02 1.055678e-03 1.563210e-02 < Transition dipole moment: 0 -> 142 -1.242859e-02 -3.127312e-02 1.681889e-03 3.369431e-02 -3.159033e-02 -7.948835e-02 4.274935e-03 8.564241e-02 < Transition dipole moment: 0 -> 143 -2.331010e-02 1.350342e-02 -7.574243e-04 2.694952e-02 -5.924837e-02 3.432227e-02 -1.925181e-03 6.849886e-02 < < < ********** DONE: ZINDO/S-CIS ********** < < > Error in zindo::ZindoS::DoSCF: SCF did not met convergence criterion. maxIterationsSCF=50 > > key value pairs: > backtrace: > ../src/molds(+0x2a18f) [0x5591be1a618f] > ../src/molds(+0x2a302) [0x5591be1a6302] > ../src/molds(+0x1edc5) [0x5591be19adc5] > ../src/molds(+0xf2e3f) [0x5591be26ee3f] > ../src/molds(+0xf3628) [0x5591be26f628] > ../src/molds(+0x29292) [0x5591be1a5292] > /lib/x86_64-linux-gnu/libc.so.6(__libc_start_main+0xea) [0x7f34f33b6d0a] > ../src/molds(+0x2939a) [0x5591be1a539a] < >>>>> The MolDS finished normally! <<<<< > >>>>> The MolDS finished abnormally.............. <<<<< MPI processes: 2 MKL_NUM_THREADS:4 OMP_NUM_THREADS:2 command: mpirun -np 2 ../src/molds c4h4s_zindos_directCIS_singlet.in > temp.dat command: diff c4h4s_zindos_directCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < < < < ZINDO/S-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.556584e+00 -4.235715e+01 < Energy of MO: 1 occ -1.117081e+00 -3.039757e+01 < Energy of MO: 2 occ -1.048540e+00 -2.853245e+01 < Energy of MO: 3 occ -8.365513e-01 -2.276390e+01 < Energy of MO: 4 occ -8.077720e-01 -2.198077e+01 < Energy of MO: 5 occ -7.331137e-01 -1.994920e+01 < Energy of MO: 6 occ -5.467498e-01 -1.487794e+01 < Energy of MO: 7 occ -5.242942e-01 -1.426688e+01 < Energy of MO: 8 occ -5.215342e-01 -1.419178e+01 < Energy of MO: 9 occ -5.058713e-01 -1.376557e+01 < Energy of MO: 10 occ -4.704040e-01 -1.280045e+01 < Energy of MO: 11 occ -3.688899e-01 -1.003808e+01 < Energy of MO: 12 occ -3.096745e-01 -8.426740e+00 < Energy of MO: 13 unocc 1.016256e-02 2.765395e-01 < Energy of MO: 14 unocc 7.420231e-02 2.019164e+00 < Energy of MO: 15 unocc 1.009512e-01 2.747045e+00 < Energy of MO: 16 unocc 1.102989e-01 3.001409e+00 < Energy of MO: 17 unocc 1.636459e-01 4.453067e+00 < Energy of MO: 18 unocc 1.886526e-01 5.133540e+00 < Energy of MO: 19 unocc 2.590507e-01 7.049185e+00 < Energy of MO: 20 unocc 2.999869e-01 8.163125e+00 < Energy of MO: 21 unocc 3.353187e-01 9.124559e+00 < Energy of MO: 22 unocc 3.998578e-01 1.088077e+01 < Energy of MO: 23 unocc 4.174380e-01 1.135916e+01 < < | [a.u.] | [eV] | < Electronic energy(SCF): -7.823525e+00 -2.128907e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 7.678844e+01 2.089536e+03 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -1.387162e+01 5.666255e+00 -1.149678e-01 1.498471e+01 -3.525815e+01 1.440219e+01 -2.922191e-01 3.808734e+01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): -2.769254e+01 1.111650e+01 -2.279150e-01 2.984134e+01 -7.038744e+01 2.825533e+01 -5.793022e-01 7.584913e+01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: 1.382092e+01 -5.450245e+00 1.129472e-01 1.485718e+01 3.512929e+01 -1.385314e+01 2.870831e-01 3.776319e+01 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.281197e-02 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -4.537660e-02 < Mulliken charge(SCF): 0 2 C 4.000000e+00 -4.542027e-02 < Mulliken charge(SCF): 0 3 C 4.000000e+00 -2.278119e-02 < Mulliken charge(SCF): 0 4 S 6.000000e+00 -5.182758e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 5.504538e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 3.905740e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 3.903196e-02 < Mulliken charge(SCF): 0 8 H 1.000000e+00 5.508287e-02 < < ********** DONE: ZINDO/S-SCF ********** < < < ********** START: ZINDO/S-CIS ********** < ----------- START: Calculation of the CIS matrix ----------- < ----------- DONE: Calculation of the CIS matrix ----------- < < ====== START: Direct-CIS ===== < < ====== DONE: Direct-CIS ===== < < < | i-th | e[a.u.] | e[eV] | dominant eigenvector coefficients (occ. -> vir.) | < Excitation energies: 1 1.661873e-01 4.522222e+00 9.761394e-01 (12 -> 13) < Excitation energies: 2 2.019478e-01 5.495322e+00 7.509367e-01 (11 -> 13) < Excitation energies: 3 2.150153e-01 5.850911e+00 9.773129e-01 (12 -> 15) < Excitation energies: 4 2.226401e-01 6.058394e+00 9.639444e-01 (12 -> 16) < Excitation energies: 5 2.361561e-01 6.426187e+00 7.245064e-01 (12 -> 14) < Excitation energies: 6 2.674016e-01 7.276426e+00 8.828586e-01 (12 -> 17) < Excitation energies: 7 2.715666e-01 7.389763e+00 9.494900e-01 (11 -> 14) < Excitation energies: 8 2.787443e-01 7.585079e+00 8.482096e-01 (10 -> 13) < Excitation energies: 9 2.793227e-01 7.600819e+00 8.740392e-01 (11 -> 15) < Excitation energies: 10 2.832360e-01 7.707304e+00 8.068755e-01 (11 -> 16) < Excitation energies: 11 2.964258e-01 8.066222e+00 9.016568e-01 (12 -> 18) < Excitation energies: 12 3.127972e-01 8.511712e+00 8.901147e-01 (8 -> 13) < Excitation energies: 13 3.175929e-01 8.642213e+00 9.316865e-01 (7 -> 13) < Excitation energies: 14 3.288775e-01 8.949284e+00 6.927072e-01 (10 -> 14) < Excitation energies: 15 3.370976e-01 9.172966e+00 8.673185e-01 (11 -> 17) < Excitation energies: 16 3.394232e-01 9.236248e+00 8.865555e-01 (9 -> 13) < Excitation energies: 17 3.504564e-01 9.536479e+00 9.555697e-01 (12 -> 19) < Excitation energies: 18 3.642536e-01 9.911923e+00 8.971153e-01 (11 -> 18) < Excitation energies: 19 3.674229e-01 9.998166e+00 7.429269e-01 (6 -> 13) < Excitation energies: 20 3.780525e-01 1.028742e+01 8.320635e-01 (8 -> 14) < Excitation energies: 21 3.812890e-01 1.037548e+01 8.859893e-01 (12 -> 20) < Excitation energies: 22 3.904832e-01 1.062567e+01 7.953648e-01 (10 -> 15) < Excitation energies: 23 3.918243e-01 1.066217e+01 -6.370648e-01 (7 -> 14) < Excitation energies: 24 3.940953e-01 1.072396e+01 9.209447e-01 (10 -> 16) < Excitation energies: 25 4.027849e-01 1.096042e+01 9.118807e-01 (9 -> 14) < Excitation energies: 26 4.145075e-01 1.127941e+01 7.816798e-01 (9 -> 16) < Excitation energies: 27 4.227899e-01 1.150479e+01 9.006375e-01 (9 -> 15) < Excitation energies: 28 4.313772e-01 1.173846e+01 9.099108e-01 (12 -> 21) < Excitation energies: 29 4.342145e-01 1.181567e+01 8.470442e-01 (6 -> 14) < Excitation energies: 30 4.344532e-01 1.182217e+01 7.176787e-01 (7 -> 15) < Excitation energies: 31 4.482437e-01 1.219743e+01 8.256241e-01 (11 -> 19) < Excitation energies: 32 4.514889e-01 1.228574e+01 7.853359e-01 (8 -> 15) < Excitation energies: 33 4.560798e-01 1.241066e+01 7.789339e-01 (7 -> 16) < Excitation energies: 34 4.605239e-01 1.253159e+01 6.273025e-01 (10 -> 17) < Excitation energies: 35 4.636678e-01 1.261714e+01 -7.663373e-01 (12 -> 22) < Excitation energies: 36 4.666590e-01 1.269854e+01 6.727197e-01 (6 -> 16) < Excitation energies: 37 4.693851e-01 1.277272e+01 6.857217e-01 (11 -> 20) < Excitation energies: 38 4.707762e-01 1.281057e+01 6.457846e-01 (6 -> 16) < Excitation energies: 39 4.806216e-01 1.307848e+01 9.233087e-01 (6 -> 15) < Excitation energies: 40 4.892883e-01 1.331432e+01 5.651363e-01 (10 -> 18) < Excitation energies: 41 4.914583e-01 1.337337e+01 5.301513e-01 (9 -> 17) < Excitation energies: 42 4.965345e-01 1.351150e+01 8.569027e-01 (12 -> 23) < Excitation energies: 43 5.037047e-01 1.370661e+01 7.293903e-01 (8 -> 17) < Excitation energies: 44 5.052532e-01 1.374875e+01 8.479715e-01 (7 -> 17) < Excitation energies: 45 5.174783e-01 1.408141e+01 7.297419e-01 (11 -> 21) < Excitation energies: 46 5.282413e-01 1.437429e+01 6.537729e-01 (10 -> 19) < Excitation energies: 47 5.292202e-01 1.440093e+01 -8.011001e-01 (9 -> 18) < Excitation energies: 48 5.332671e-01 1.451105e+01 8.029299e-01 (7 -> 18) < Excitation energies: 49 5.341617e-01 1.453540e+01 7.995780e-01 (8 -> 18) < Excitation energies: 50 5.476132e-01 1.490143e+01 9.782631e-01 (5 -> 13) < Excitation energies: 51 5.612933e-01 1.527369e+01 7.460825e-01 (6 -> 17) < Excitation energies: 52 5.685291e-01 1.547059e+01 6.967429e-01 (6 -> 18) < Excitation energies: 53 5.721373e-01 1.556877e+01 8.979246e-01 (9 -> 19) < Excitation energies: 54 5.781656e-01 1.573281e+01 8.965049e-01 (11 -> 22) < Excitation energies: 55 5.793917e-01 1.576618e+01 8.842278e-01 (11 -> 23) < Excitation energies: 56 5.798800e-01 1.577946e+01 -6.229347e-01 (6 -> 18) < Excitation energies: 57 5.992973e-01 1.630784e+01 7.815344e-01 (8 -> 19) < Excitation energies: 58 6.009661e-01 1.635325e+01 8.416366e-01 (7 -> 19) < Excitation energies: 59 6.070235e-01 1.651808e+01 9.834478e-01 (5 -> 14) < Excitation energies: 60 6.115993e-01 1.664260e+01 9.244228e-01 (9 -> 20) < Excitation energies: 61 6.207225e-01 1.689085e+01 9.880931e-01 (4 -> 13) < Excitation energies: 62 6.229519e-01 1.695152e+01 8.218903e-01 (6 -> 19) < Excitation energies: 63 6.309203e-01 1.716835e+01 8.268773e-01 (10 -> 21) < Excitation energies: 64 6.394621e-01 1.740079e+01 8.810081e-01 (8 -> 20) < Excitation energies: 65 6.443294e-01 1.753324e+01 9.869870e-01 (3 -> 13) < Excitation energies: 66 6.483383e-01 1.764233e+01 8.623206e-01 (7 -> 20) < Excitation energies: 67 6.518429e-01 1.773769e+01 9.196564e-01 (5 -> 15) < Excitation energies: 68 6.539666e-01 1.779548e+01 8.180714e-01 (5 -> 16) < Excitation energies: 69 6.633265e-01 1.805018e+01 7.747758e-01 (9 -> 21) < Excitation energies: 70 6.643148e-01 1.807707e+01 6.662754e-01 (7 -> 21) < Excitation energies: 71 6.739598e-01 1.833953e+01 6.564681e-01 (6 -> 20) < Excitation energies: 72 6.750720e-01 1.836979e+01 7.412542e-01 (8 -> 21) < Excitation energies: 73 6.824498e-01 1.857055e+01 9.845565e-01 (4 -> 14) < Excitation energies: 74 6.930356e-01 1.885861e+01 -5.894543e-01 (10 -> 22) < Excitation energies: 75 6.965945e-01 1.895545e+01 8.296884e-01 (10 -> 23) < Excitation energies: 76 7.101068e-01 1.932314e+01 9.841195e-01 (3 -> 14) < Excitation energies: 77 7.123561e-01 1.938435e+01 8.841330e-01 (6 -> 21) < Excitation energies: 78 7.163029e-01 1.949175e+01 9.709177e-01 (9 -> 22) < Excitation energies: 79 7.244700e-01 1.971399e+01 -7.079588e-01 (5 -> 17) < Excitation energies: 80 7.262873e-01 1.976344e+01 7.215184e-01 (7 -> 22) < Excitation energies: 81 7.349246e-01 1.999848e+01 9.482505e-01 (9 -> 23) < Excitation energies: 82 7.394928e-01 2.012278e+01 8.006398e-01 (4 -> 15) < Excitation energies: 83 7.398782e-01 2.013327e+01 8.085043e-01 (8 -> 22) < Excitation energies: 84 7.480581e-01 2.035586e+01 7.513239e-01 (4 -> 16) < Excitation energies: 85 7.527846e-01 2.048447e+01 6.792601e-01 (8 -> 23) < Excitation energies: 86 7.589901e-01 2.065334e+01 -6.313916e-01 (6 -> 22) < Excitation energies: 87 7.613154e-01 2.071661e+01 7.755998e-01 (5 -> 18) < Excitation energies: 88 7.641507e-01 2.079377e+01 7.760965e-01 (3 -> 15) < Excitation energies: 89 7.756699e-01 2.110722e+01 6.293075e-01 (6 -> 23) < Excitation energies: 90 7.839564e-01 2.133271e+01 6.522108e-01 (6 -> 23) < Excitation energies: 91 7.898339e-01 2.149265e+01 7.037785e-01 (7 -> 23) < Excitation energies: 92 8.006820e-01 2.178784e+01 6.618122e-01 (5 -> 19) < Excitation energies: 93 8.201361e-01 2.231722e+01 6.698611e-01 (5 -> 19) < Excitation energies: 94 8.210302e-01 2.234155e+01 9.348779e-01 (3 -> 17) < Excitation energies: 95 8.339828e-01 2.269401e+01 8.475383e-01 (4 -> 18) < Excitation energies: 96 8.487034e-01 2.309458e+01 8.975355e-01 (5 -> 20) < Excitation energies: 97 8.592579e-01 2.338178e+01 9.477764e-01 (3 -> 18) < Excitation energies: 98 8.651151e-01 2.354117e+01 9.934763e-01 (2 -> 13) < Excitation energies: 99 8.849068e-01 2.407973e+01 8.820543e-01 (4 -> 19) < Excitation energies: 100 8.920987e-01 2.427544e+01 8.230512e-01 (5 -> 21) < Excitation energies: 101 9.241457e-01 2.514749e+01 6.925673e-01 (4 -> 20) < Excitation energies: 102 9.250515e-01 2.517213e+01 9.683518e-01 (2 -> 14) < Excitation energies: 103 9.333116e-01 2.539691e+01 6.077819e-01 (4 -> 20) < Excitation energies: 104 9.351207e-01 2.544613e+01 9.803456e-01 (1 -> 13) < Excitation energies: 105 9.533635e-01 2.594255e+01 7.361026e-01 (5 -> 23) < Excitation energies: 106 9.610519e-01 2.615176e+01 8.314173e-01 (4 -> 21) < Excitation energies: 107 9.708783e-01 2.641915e+01 7.901319e-01 (5 -> 22) < Excitation energies: 108 9.713962e-01 2.643325e+01 8.687173e-01 (2 -> 15) < Excitation energies: 109 9.779473e-01 2.661151e+01 6.042679e-01 (3 -> 20) < Excitation energies: 110 9.902775e-01 2.694704e+01 8.324909e-01 (3 -> 21) < Excitation energies: 111 9.942365e-01 2.705477e+01 9.917740e-01 (1 -> 14) < Excitation energies: 112 1.005258e+00 2.735469e+01 7.992138e-01 (2 -> 16) < Excitation energies: 113 1.023562e+00 2.785277e+01 7.317853e-01 (4 -> 23) < Excitation energies: 114 1.028780e+00 2.799475e+01 -8.170573e-01 (4 -> 22) < Excitation energies: 115 1.039825e+00 2.829532e+01 8.002433e-01 (2 -> 17) < Excitation energies: 116 1.042433e+00 2.836628e+01 9.585970e-01 (3 -> 22) < Excitation energies: 117 1.062722e+00 2.891836e+01 7.861942e-01 (2 -> 18) < Excitation energies: 118 1.083374e+00 2.948035e+01 6.891190e-01 (3 -> 23) < Excitation energies: 119 1.087568e+00 2.959448e+01 -5.919900e-01 (1 -> 15) < Excitation energies: 120 1.094163e+00 2.977392e+01 5.346733e-01 (3 -> 23) < Excitation energies: 121 1.101752e+00 2.998045e+01 9.382076e-01 (1 -> 17) < Excitation energies: 122 1.140592e+00 3.103734e+01 9.331940e-01 (1 -> 18) < Excitation energies: 123 1.150308e+00 3.130172e+01 9.153410e-01 (2 -> 19) < Excitation energies: 124 1.178729e+00 3.207511e+01 9.660173e-01 (2 -> 20) < Excitation energies: 125 1.196311e+00 3.255355e+01 9.031929e-01 (2 -> 21) < Excitation energies: 126 1.201118e+00 3.268434e+01 9.016798e-01 (1 -> 19) < Excitation energies: 127 1.240436e+00 3.375425e+01 9.676498e-01 (1 -> 20) < Excitation energies: 128 1.263378e+00 3.437853e+01 9.160166e-01 (2 -> 22) < Excitation energies: 129 1.273082e+00 3.464261e+01 8.993056e-01 (1 -> 21) < Excitation energies: 130 1.286293e+00 3.500209e+01 9.835142e-01 (2 -> 23) < Excitation energies: 131 1.340830e+00 3.648613e+01 9.762557e-01 (1 -> 22) < Excitation energies: 132 1.363417e+00 3.710075e+01 9.727630e-01 (1 -> 23) < Excitation energies: 133 1.369835e+00 3.727542e+01 9.984118e-01 (0 -> 13) < Excitation energies: 134 1.430042e+00 3.891373e+01 9.980196e-01 (0 -> 14) < Excitation energies: 135 1.498625e+00 4.078000e+01 9.721860e-01 (0 -> 15) < Excitation energies: 136 1.509424e+00 4.107383e+01 9.796998e-01 (0 -> 16) < Excitation energies: 137 1.540137e+00 4.190961e+01 9.917402e-01 (0 -> 17) < Excitation energies: 138 1.559836e+00 4.244563e+01 9.960275e-01 (0 -> 18) < Excitation energies: 139 1.645089e+00 4.476550e+01 9.917200e-01 (0 -> 19) < Excitation energies: 140 1.673982e+00 4.555174e+01 9.816070e-01 (0 -> 20) < Excitation energies: 141 1.725263e+00 4.694718e+01 9.778361e-01 (0 -> 21) < Excitation energies: 142 1.793546e+00 4.880527e+01 9.900674e-01 (0 -> 23) < Excitation energies: 143 1.794580e+00 4.883339e+01 9.940952e-01 (0 -> 22) < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total dipole moment: 0 -1.387162e+01 5.666255e+00 -1.149678e-01 1.498471e+01 -3.525815e+01 1.440219e+01 -2.922191e-01 3.808734e+01 < Total dipole moment: 1 -1.408137e+01 5.322998e+00 -1.212525e-01 1.505436e+01 -3.579127e+01 1.352971e+01 -3.081933e-01 3.826439e+01 < Total dipole moment: 2 -1.364716e+01 5.096618e+00 -1.057310e-01 1.456818e+01 -3.468763e+01 1.295431e+01 -2.687414e-01 3.702862e+01 < Total dipole moment: 3 -1.443644e+01 5.769829e+00 -1.486019e-01 1.554747e+01 -3.669377e+01 1.466544e+01 -3.777085e-01 3.951772e+01 < Total dipole moment: 4 -1.467515e+01 5.849505e+00 -1.383852e-01 1.579860e+01 -3.730052e+01 1.486796e+01 -3.517402e-01 4.015605e+01 < Total dipole moment: 5 -1.370448e+01 5.143936e+00 -1.087994e-01 1.463847e+01 -3.483333e+01 1.307458e+01 -2.765407e-01 3.720729e+01 < Total dipole moment: 6 -1.425089e+01 5.624323e+00 -1.319602e-01 1.532118e+01 -3.622217e+01 1.429561e+01 -3.354095e-01 3.894255e+01 < Total dipole moment: 7 -1.328373e+01 4.942362e+00 -9.415663e-02 1.417369e+01 -3.376389e+01 1.256223e+01 -2.393223e-01 3.602592e+01 < Total dipole moment: 8 -1.327757e+01 5.313902e+00 -9.222651e-02 1.430175e+01 -3.374823e+01 1.350659e+01 -2.344165e-01 3.635142e+01 < Total dipole moment: 9 -1.398696e+01 5.610779e+00 -1.243413e-01 1.507088e+01 -3.555132e+01 1.426118e+01 -3.160441e-01 3.830636e+01 < Total dipole moment: 10 -1.416860e+01 5.663982e+00 -1.173655e-01 1.525921e+01 -3.601299e+01 1.439641e+01 -2.983135e-01 3.878506e+01 < Total dipole moment: 11 -1.382752e+01 5.466905e+00 -1.332822e-01 1.486961e+01 -3.514607e+01 1.389549e+01 -3.387695e-01 3.779478e+01 < Total dipole moment: 12 -1.472163e+01 5.870767e+00 -1.131568e-01 1.584945e+01 -3.741865e+01 1.492200e+01 -2.876159e-01 4.028529e+01 < Total dipole moment: 13 -1.464539e+01 5.767587e+00 -9.929906e-02 1.574047e+01 -3.722488e+01 1.465975e+01 -2.523931e-01 4.000829e+01 < Total dipole moment: 14 -1.299070e+01 5.130692e+00 -8.458829e-02 1.396744e+01 -3.301907e+01 1.304092e+01 -2.150020e-01 3.550170e+01 < Total dipole moment: 15 -1.390588e+01 5.469050e+00 -1.202483e-01 1.494317e+01 -3.534523e+01 1.390094e+01 -3.056409e-01 3.798177e+01 < Total dipole moment: 16 -1.348988e+01 4.815091e+00 -1.183452e-01 1.432396e+01 -3.428786e+01 1.223874e+01 -3.008036e-01 3.640789e+01 < Total dipole moment: 17 -1.466615e+01 5.839044e+00 -1.330857e-01 1.578632e+01 -3.727764e+01 1.484137e+01 -3.382701e-01 4.012484e+01 < Total dipole moment: 18 -1.357064e+01 5.383798e+00 -1.183936e-01 1.460005e+01 -3.449313e+01 1.368425e+01 -3.009266e-01 3.710964e+01 < Total dipole moment: 19 -1.334774e+01 5.300026e+00 -9.127962e-02 1.436179e+01 -3.392659e+01 1.347132e+01 -2.320097e-01 3.650402e+01 < Total dipole moment: 20 -1.422888e+01 5.587368e+00 -1.043523e-01 1.528694e+01 -3.616621e+01 1.420168e+01 -2.652372e-01 3.885554e+01 < Total dipole moment: 21 -1.462096e+01 5.921502e+00 -1.312648e-01 1.577511e+01 -3.716279e+01 1.505096e+01 -3.336418e-01 4.009633e+01 < Total dipole moment: 22 -1.348001e+01 5.587476e+00 -1.028227e-01 1.459250e+01 -3.426277e+01 1.420195e+01 -2.613493e-01 3.709045e+01 < Total dipole moment: 23 -1.365619e+01 5.454748e+00 -9.401562e-02 1.470560e+01 -3.471059e+01 1.386459e+01 -2.389639e-01 3.737792e+01 < Total dipole moment: 24 -1.368008e+01 5.748011e+00 -9.964682e-02 1.483894e+01 -3.477131e+01 1.460999e+01 -2.532770e-01 3.771684e+01 < Total dipole moment: 25 -1.292578e+01 4.438565e+00 -1.086730e-01 1.366706e+01 -3.285407e+01 1.128171e+01 -2.762194e-01 3.473821e+01 < Total dipole moment: 26 -1.406023e+01 5.358522e+00 -1.318986e-01 1.504730e+01 -3.573755e+01 1.362001e+01 -3.352530e-01 3.824643e+01 < Total dipole moment: 27 -1.368128e+01 5.099340e+00 -1.433362e-01 1.460142e+01 -3.477436e+01 1.296123e+01 -3.643244e-01 3.711311e+01 < Total dipole moment: 28 -1.407254e+01 5.644558e+00 -1.316422e-01 1.516294e+01 -3.576883e+01 1.434704e+01 -3.346012e-01 3.854035e+01 < Total dipole moment: 29 -1.332160e+01 5.323744e+00 -9.580385e-02 1.434630e+01 -3.386013e+01 1.353161e+01 -2.435092e-01 3.646467e+01 < Total dipole moment: 30 -1.432273e+01 5.932655e+00 -1.146818e-01 1.550323e+01 -3.640476e+01 1.507931e+01 -2.914921e-01 3.940529e+01 < Total dipole moment: 31 -1.430638e+01 5.638197e+00 -1.214046e-01 1.537780e+01 -3.636321e+01 1.433087e+01 -3.085798e-01 3.908647e+01 < Total dipole moment: 32 -1.517252e+01 6.399270e+00 -1.329991e-01 1.646735e+01 -3.856470e+01 1.626533e+01 -3.380501e-01 4.185584e+01 < Total dipole moment: 33 -1.518310e+01 6.370727e+00 -1.237716e-01 1.646597e+01 -3.859161e+01 1.619278e+01 -3.145962e-01 4.185232e+01 < Total dipole moment: 34 -1.441822e+01 6.062816e+00 -1.158170e-01 1.564149e+01 -3.664746e+01 1.541014e+01 -2.943776e-01 3.975671e+01 < Total dipole moment: 35 -1.409924e+01 5.913647e+00 -1.257415e-01 1.528972e+01 -3.583670e+01 1.503100e+01 -3.196031e-01 3.886260e+01 < Total dipole moment: 36 -1.426960e+01 6.044575e+00 -1.158817e-01 1.549748e+01 -3.626971e+01 1.536378e+01 -2.945419e-01 3.939066e+01 < Total dipole moment: 37 -1.403794e+01 5.512132e+00 -1.244575e-01 1.508187e+01 -3.568090e+01 1.401044e+01 -3.163394e-01 3.833431e+01 < Total dipole moment: 38 -1.449236e+01 6.104051e+00 -1.190600e-01 1.572584e+01 -3.683591e+01 1.551495e+01 -3.026204e-01 3.997111e+01 < Total dipole moment: 39 -1.388190e+01 5.930634e+00 -1.242334e-01 1.509619e+01 -3.528427e+01 1.507417e+01 -3.157698e-01 3.837069e+01 < Total dipole moment: 40 -1.380810e+01 5.619512e+00 -1.156626e-01 1.490825e+01 -3.509669e+01 1.428338e+01 -2.939852e-01 3.789299e+01 < Total dipole moment: 41 -1.387046e+01 5.560607e+00 -1.189716e-01 1.494403e+01 -3.525519e+01 1.413366e+01 -3.023956e-01 3.798395e+01 < Total dipole moment: 42 -1.394180e+01 5.752635e+00 -1.308523e-01 1.508256e+01 -3.543652e+01 1.462174e+01 -3.325934e-01 3.833605e+01 < Total dipole moment: 43 -1.418264e+01 5.983764e+00 -1.165411e-01 1.539371e+01 -3.604868e+01 1.520922e+01 -2.962181e-01 3.912692e+01 < Total dipole moment: 44 -1.480724e+01 6.134357e+00 -1.164450e-01 1.602804e+01 -3.763625e+01 1.559198e+01 -2.959738e-01 4.073923e+01 < Total dipole moment: 45 -1.392995e+01 5.723768e+00 -1.205899e-01 1.506053e+01 -3.540640e+01 1.454837e+01 -3.065089e-01 3.828005e+01 < Total dipole moment: 46 -1.384481e+01 5.832591e+00 -1.073007e-01 1.502363e+01 -3.519001e+01 1.482497e+01 -2.727312e-01 3.818627e+01 < Total dipole moment: 47 -1.339801e+01 5.137822e+00 -1.294630e-01 1.434993e+01 -3.405435e+01 1.305904e+01 -3.290622e-01 3.647390e+01 < Total dipole moment: 48 -1.436525e+01 5.974375e+00 -1.144535e-01 1.555849e+01 -3.651282e+01 1.518535e+01 -2.909118e-01 3.954574e+01 < Total dipole moment: 49 -1.452432e+01 6.077389e+00 -1.259502e-01 1.574504e+01 -3.691715e+01 1.544719e+01 -3.201335e-01 4.001992e+01 < Total dipole moment: 50 -1.451931e+01 5.639904e+00 -1.019846e-01 1.557656e+01 -3.690442e+01 1.433521e+01 -2.592190e-01 3.959168e+01 < Total dipole moment: 51 -1.378901e+01 5.818549e+00 -1.082453e-01 1.496676e+01 -3.504817e+01 1.478928e+01 -2.751321e-01 3.804172e+01 < Total dipole moment: 52 -1.363293e+01 5.795645e+00 -1.090599e-01 1.481412e+01 -3.465145e+01 1.473106e+01 -2.772027e-01 3.765374e+01 < Total dipole moment: 53 -1.391904e+01 5.235920e+00 -1.307816e-01 1.487184e+01 -3.537869e+01 1.330838e+01 -3.324138e-01 3.780046e+01 < Total dipole moment: 54 -1.398103e+01 5.990482e+00 -1.154905e-01 1.521080e+01 -3.553625e+01 1.522629e+01 -2.935477e-01 3.866201e+01 < Total dipole moment: 55 -1.387760e+01 5.867877e+00 -1.142251e-01 1.506761e+01 -3.527335e+01 1.491466e+01 -2.903314e-01 3.829805e+01 < Total dipole moment: 56 -1.388687e+01 5.929925e+00 -1.096618e-01 1.510037e+01 -3.529691e+01 1.507237e+01 -2.787326e-01 3.838132e+01 < Total dipole moment: 57 -1.502877e+01 6.413816e+00 -1.185614e-01 1.634059e+01 -3.819933e+01 1.630230e+01 -3.013531e-01 4.153365e+01 < Total dipole moment: 58 -1.517177e+01 6.337543e+00 -1.127134e-01 1.644262e+01 -3.856279e+01 1.610843e+01 -2.864889e-01 4.179297e+01 < Total dipole moment: 59 -1.400939e+01 5.316901e+00 -9.235387e-02 1.498469e+01 -3.560833e+01 1.351422e+01 -2.347402e-01 3.808730e+01 < Total dipole moment: 60 -1.396430e+01 5.328342e+00 -1.305697e-01 1.494690e+01 -3.549371e+01 1.354330e+01 -3.318751e-01 3.799124e+01 < Total dipole moment: 61 -1.455116e+01 5.608333e+00 -1.030774e-01 1.559488e+01 -3.698537e+01 1.425496e+01 -2.619966e-01 3.963824e+01 < Total dipole moment: 62 -1.413445e+01 6.022951e+00 -1.100783e-01 1.536460e+01 -3.592621e+01 1.530882e+01 -2.797912e-01 3.905292e+01 < Total dipole moment: 63 -1.340308e+01 5.718897e+00 -9.867071e-02 1.457251e+01 -3.406723e+01 1.453599e+01 -2.507960e-01 3.703963e+01 < Total dipole moment: 64 -1.559773e+01 6.717910e+00 -1.257567e-01 1.698338e+01 -3.964548e+01 1.707523e+01 -3.196416e-01 4.316746e+01 < Total dipole moment: 65 -1.436354e+01 5.537078e+00 -1.192908e-01 1.539431e+01 -3.650850e+01 1.407385e+01 -3.032069e-01 3.912845e+01 < Total dipole moment: 66 -1.525119e+01 6.449906e+00 -1.136771e-01 1.655938e+01 -3.876466e+01 1.639403e+01 -2.889383e-01 4.208974e+01 < Total dipole moment: 67 -1.495478e+01 6.171658e+00 -1.276087e-01 1.617872e+01 -3.801126e+01 1.568679e+01 -3.243490e-01 4.112222e+01 < Total dipole moment: 68 -1.494166e+01 6.216593e+00 -1.189090e-01 1.618374e+01 -3.797793e+01 1.580101e+01 -3.022366e-01 4.113498e+01 < Total dipole moment: 69 -1.370540e+01 5.324294e+00 -1.236617e-01 1.470379e+01 -3.483567e+01 1.353301e+01 -3.143167e-01 3.737332e+01 < Total dipole moment: 70 -1.412113e+01 5.723876e+00 -1.159258e-01 1.523753e+01 -3.589233e+01 1.454864e+01 -2.946541e-01 3.872995e+01 < Total dipole moment: 71 -1.395040e+01 6.123111e+00 -1.076865e-01 1.523541e+01 -3.545839e+01 1.556340e+01 -2.737118e-01 3.872457e+01 < Total dipole moment: 72 -1.478300e+01 6.347746e+00 -1.212886e-01 1.608868e+01 -3.757464e+01 1.613436e+01 -3.082849e-01 4.089335e+01 < Total dipole moment: 73 -1.404207e+01 5.290486e+00 -9.377536e-02 1.500593e+01 -3.569140e+01 1.344708e+01 -2.383532e-01 3.814127e+01 < Total dipole moment: 74 -1.402297e+01 6.196282e+00 -1.061213e-01 1.533130e+01 -3.564283e+01 1.574938e+01 -2.697334e-01 3.896828e+01 < Total dipole moment: 75 -1.352495e+01 5.951436e+00 -9.808514e-02 1.477679e+01 -3.437700e+01 1.512705e+01 -2.493076e-01 3.755885e+01 < Total dipole moment: 76 -1.384498e+01 5.213634e+00 -1.097208e-01 1.479451e+01 -3.519043e+01 1.325174e+01 -2.788826e-01 3.760389e+01 < Total dipole moment: 77 -1.354874e+01 5.870021e+00 -1.092200e-01 1.476609e+01 -3.443747e+01 1.492011e+01 -2.776095e-01 3.753167e+01 < Total dipole moment: 78 -1.352838e+01 5.467404e+00 -1.289296e-01 1.459199e+01 -3.438572e+01 1.389676e+01 -3.277063e-01 3.708915e+01 < Total dipole moment: 79 -1.458386e+01 6.048157e+00 -1.157338e-01 1.578869e+01 -3.706849e+01 1.537289e+01 -2.941661e-01 4.013085e+01 < Total dipole moment: 80 -1.467549e+01 6.442983e+00 -1.130712e-01 1.602793e+01 -3.730137e+01 1.637643e+01 -2.873984e-01 4.073896e+01 < Total dipole moment: 81 -1.343516e+01 5.338405e+00 -1.276476e-01 1.445746e+01 -3.414877e+01 1.356887e+01 -3.244480e-01 3.674722e+01 < Total dipole moment: 82 -1.479192e+01 6.066458e+00 -1.276321e-01 1.598809e+01 -3.759732e+01 1.541940e+01 -3.244085e-01 4.063769e+01 < Total dipole moment: 83 -1.504833e+01 6.777771e+00 -1.214799e-01 1.650470e+01 -3.824904e+01 1.722738e+01 -3.087712e-01 4.195077e+01 < Total dipole moment: 84 -1.474965e+01 6.195338e+00 -1.166804e-01 1.599837e+01 -3.748987e+01 1.574698e+01 -2.965720e-01 4.066381e+01 < Total dipole moment: 85 -1.495915e+01 6.484718e+00 -1.256692e-01 1.630471e+01 -3.802237e+01 1.648251e+01 -3.194192e-01 4.144244e+01 < Total dipole moment: 86 -1.435510e+01 6.237669e+00 -1.209260e-01 1.565222e+01 -3.648703e+01 1.585458e+01 -3.073632e-01 3.978398e+01 < Total dipole moment: 87 -1.444397e+01 6.035709e+00 -1.166611e-01 1.565476e+01 -3.671291e+01 1.534124e+01 -2.965231e-01 3.979045e+01 < Total dipole moment: 88 -1.458355e+01 6.158819e+00 -1.342336e-01 1.583127e+01 -3.706769e+01 1.565416e+01 -3.411878e-01 4.023907e+01 < Total dipole moment: 89 -1.439297e+01 6.192032e+00 -1.210194e-01 1.566887e+01 -3.658328e+01 1.573858e+01 -3.076007e-01 3.982629e+01 < Total dipole moment: 90 -1.433192e+01 6.202571e+00 -1.213398e-01 1.561699e+01 -3.642811e+01 1.576537e+01 -3.084150e-01 3.969445e+01 < Total dipole moment: 91 -1.460561e+01 6.411814e+00 -1.123389e-01 1.595142e+01 -3.712377e+01 1.629721e+01 -2.855370e-01 4.054448e+01 < Total dipole moment: 92 -1.490934e+01 6.116375e+00 -1.169780e-01 1.611559e+01 -3.789578e+01 1.554628e+01 -2.973284e-01 4.096176e+01 < Total dipole moment: 93 -1.497692e+01 6.135247e+00 -1.176933e-01 1.618528e+01 -3.806754e+01 1.559425e+01 -2.991467e-01 4.113888e+01 < Total dipole moment: 94 -1.462352e+01 5.922100e+00 -1.329355e-01 1.577771e+01 -3.716928e+01 1.505248e+01 -3.378885e-01 4.010295e+01 < Total dipole moment: 95 -1.445835e+01 5.894156e+00 -1.185692e-01 1.561406e+01 -3.674946e+01 1.498145e+01 -3.013729e-01 3.968700e+01 < Total dipole moment: 96 -1.511466e+01 6.320507e+00 -1.156134e-01 1.638338e+01 -3.841765e+01 1.606513e+01 -2.938600e-01 4.164241e+01 < Total dipole moment: 97 -1.416019e+01 5.758738e+00 -1.326194e-01 1.528698e+01 -3.599163e+01 1.463726e+01 -3.370850e-01 3.885563e+01 < Total dipole moment: 98 -1.574098e+01 6.048382e+00 -1.092052e-01 1.686337e+01 -4.000959e+01 1.537346e+01 -2.775720e-01 4.286243e+01 < Total dipole moment: 99 -1.513437e+01 6.177159e+00 -1.169259e-01 1.634687e+01 -3.846773e+01 1.570078e+01 -2.971960e-01 4.154960e+01 < Total dipole moment: 100 -1.473096e+01 6.077909e+00 -1.151553e-01 1.593598e+01 -3.744237e+01 1.544851e+01 -2.926956e-01 4.050522e+01 < Total dipole moment: 101 -1.514035e+01 6.225196e+00 -1.234295e-01 1.637066e+01 -3.848294e+01 1.582287e+01 -3.137267e-01 4.161007e+01 < Total dipole moment: 102 -1.520185e+01 5.730030e+00 -1.006678e-01 1.624622e+01 -3.863926e+01 1.456429e+01 -2.558722e-01 4.129378e+01 < Total dipole moment: 103 -1.519969e+01 6.313322e+00 -1.225382e-01 1.645915e+01 -3.863377e+01 1.604687e+01 -3.114610e-01 4.183500e+01 < Total dipole moment: 104 -1.496770e+01 5.718750e+00 -1.155144e-01 1.602340e+01 -3.804410e+01 1.453561e+01 -2.936083e-01 4.072744e+01 < Total dipole moment: 105 -1.487167e+01 6.339587e+00 -1.211758e-01 1.616699e+01 -3.780002e+01 1.611363e+01 -3.079982e-01 4.109240e+01 < Total dipole moment: 106 -1.490077e+01 6.141233e+00 -1.171733e-01 1.611711e+01 -3.787398e+01 1.560946e+01 -2.978248e-01 4.096562e+01 < Total dipole moment: 107 -1.493220e+01 6.424859e+00 -1.182537e-01 1.625618e+01 -3.795388e+01 1.633037e+01 -3.005710e-01 4.131910e+01 < Total dipole moment: 108 -1.580309e+01 6.467349e+00 -1.344291e-01 1.707578e+01 -4.016746e+01 1.643836e+01 -3.416847e-01 4.340232e+01 < Total dipole moment: 109 -1.491097e+01 6.274981e+00 -1.245311e-01 1.617801e+01 -3.789992e+01 1.594941e+01 -3.165266e-01 4.112041e+01 < Total dipole moment: 110 -1.466884e+01 6.051445e+00 -1.298534e-01 1.586857e+01 -3.728447e+01 1.538124e+01 -3.300546e-01 4.033390e+01 < Total dipole moment: 111 -1.443513e+01 5.391463e+00 -1.062493e-01 1.540948e+01 -3.669045e+01 1.370374e+01 -2.700588e-01 3.916701e+01 < Total dipole moment: 112 -1.586119e+01 6.475734e+00 -1.240584e-01 1.713265e+01 -4.031513e+01 1.645968e+01 -3.153250e-01 4.354687e+01 < Total dipole moment: 113 -1.499652e+01 6.310677e+00 -1.255308e-01 1.627071e+01 -3.811735e+01 1.604014e+01 -3.190674e-01 4.135602e+01 < Total dipole moment: 114 -1.508064e+01 6.466377e+00 -1.199418e-01 1.640896e+01 -3.833117e+01 1.643590e+01 -3.048618e-01 4.170744e+01 < Total dipole moment: 115 -1.565036e+01 6.383998e+00 -1.258421e-01 1.690281e+01 -3.977925e+01 1.622651e+01 -3.198588e-01 4.296266e+01 < Total dipole moment: 116 -1.467990e+01 6.446088e+00 -1.295727e-01 1.603335e+01 -3.731259e+01 1.638433e+01 -3.293410e-01 4.075272e+01 < Total dipole moment: 117 -1.528417e+01 6.253356e+00 -1.238757e-01 1.651441e+01 -3.884850e+01 1.589445e+01 -3.148606e-01 4.197546e+01 < Total dipole moment: 118 -1.502933e+01 6.321772e+00 -1.296982e-01 1.630529e+01 -3.820075e+01 1.606835e+01 -3.296600e-01 4.144391e+01 < Total dipole moment: 119 -1.531076e+01 6.272804e+00 -1.293562e-01 1.654643e+01 -3.891608e+01 1.594388e+01 -3.287907e-01 4.205683e+01 < Total dipole moment: 120 -1.513963e+01 6.263937e+00 -1.283354e-01 1.638481e+01 -3.848112e+01 1.592134e+01 -3.261961e-01 4.164603e+01 < Total dipole moment: 121 -1.531218e+01 6.131746e+00 -1.307556e-01 1.649480e+01 -3.891969e+01 1.558535e+01 -3.323476e-01 4.192560e+01 < Total dipole moment: 122 -1.477031e+01 5.939063e+00 -1.296285e-01 1.592016e+01 -3.754240e+01 1.509560e+01 -3.294827e-01 4.046501e+01 < Total dipole moment: 123 -1.623857e+01 6.579306e+00 -1.239882e-01 1.752123e+01 -4.127433e+01 1.672293e+01 -3.151467e-01 4.453455e+01 < Total dipole moment: 124 -1.638652e+01 6.765363e+00 -1.225998e-01 1.772860e+01 -4.165039e+01 1.719584e+01 -3.116177e-01 4.506161e+01 < Total dipole moment: 125 -1.576903e+01 6.406779e+00 -1.228511e-01 1.702129e+01 -4.008089e+01 1.628441e+01 -3.122565e-01 4.326382e+01 < Total dipole moment: 126 -1.567506e+01 6.337772e+00 -1.282447e-01 1.690832e+01 -3.984204e+01 1.610901e+01 -3.259656e-01 4.297667e+01 < Total dipole moment: 127 -1.565170e+01 6.448066e+00 -1.290102e-01 1.692837e+01 -3.978265e+01 1.638935e+01 -3.279113e-01 4.302764e+01 < Total dipole moment: 128 -1.589365e+01 6.851778e+00 -1.210156e-01 1.730808e+01 -4.039763e+01 1.741548e+01 -3.075911e-01 4.399275e+01 < Total dipole moment: 129 -1.516234e+01 6.224190e+00 -1.269318e-01 1.639065e+01 -3.853884e+01 1.582032e+01 -3.226285e-01 4.166087e+01 < Total dipole moment: 130 -1.586593e+01 6.779956e+00 -1.195243e-01 1.725427e+01 -4.032717e+01 1.723293e+01 -3.038004e-01 4.385598e+01 < Total dipole moment: 131 -1.525722e+01 6.631193e+00 -1.268668e-01 1.663645e+01 -3.877999e+01 1.685482e+01 -3.224632e-01 4.228565e+01 < Total dipole moment: 132 -1.510873e+01 6.450994e+00 -1.260661e-01 1.642879e+01 -3.840258e+01 1.639679e+01 -3.204282e-01 4.175782e+01 < Total dipole moment: 133 -1.560679e+01 6.029507e+00 -1.214810e-01 1.673146e+01 -3.966852e+01 1.532548e+01 -3.087741e-01 4.252713e+01 < Total dipole moment: 134 -1.506671e+01 5.692180e+00 -1.116048e-01 1.610650e+01 -3.829577e+01 1.446808e+01 -2.836713e-01 4.093864e+01 < Total dipole moment: 135 -1.594792e+01 6.517100e+00 -1.484727e-01 1.722878e+01 -4.053558e+01 1.656482e+01 -3.773800e-01 4.379120e+01 < Total dipole moment: 136 -1.623251e+01 6.611346e+00 -1.386055e-01 1.752779e+01 -4.125894e+01 1.680437e+01 -3.523002e-01 4.455121e+01 < Total dipole moment: 137 -1.584243e+01 6.383525e+00 -1.369428e-01 1.708072e+01 -4.026746e+01 1.622531e+01 -3.480739e-01 4.341486e+01 < Total dipole moment: 138 -1.532900e+01 6.190608e+00 -1.358470e-01 1.653240e+01 -3.896244e+01 1.573496e+01 -3.452887e-01 4.202118e+01 < Total dipole moment: 139 -1.628276e+01 6.621241e+00 -1.350829e-01 1.757804e+01 -4.138666e+01 1.682952e+01 -3.433464e-01 4.467892e+01 < Total dipole moment: 140 -1.629381e+01 6.759518e+00 -1.345393e-01 1.764079e+01 -4.141473e+01 1.718098e+01 -3.419648e-01 4.483841e+01 < Total dipole moment: 141 -1.565378e+01 6.401569e+00 -1.335436e-01 1.691268e+01 -3.978796e+01 1.627117e+01 -3.394339e-01 4.298776e+01 < Total dipole moment: 142 -1.574117e+01 6.764990e+00 -1.314207e-01 1.713379e+01 -4.001006e+01 1.719489e+01 -3.340381e-01 4.354975e+01 < Total dipole moment: 143 -1.587150e+01 6.942891e+00 -1.318183e-01 1.732413e+01 -4.034133e+01 1.764707e+01 -3.350489e-01 4.403356e+01 < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic dipole moment: 0 -2.769254e+01 1.111650e+01 -2.279150e-01 2.984134e+01 -7.038744e+01 2.825533e+01 -5.793022e-01 7.584913e+01 < Electronic dipole moment: 1 -2.790229e+01 1.077324e+01 -2.341997e-01 2.991079e+01 -7.092056e+01 2.738286e+01 -5.952764e-01 7.602566e+01 < Electronic dipole moment: 2 -2.746808e+01 1.054686e+01 -2.186781e-01 2.942414e+01 -6.981692e+01 2.680746e+01 -5.558245e-01 7.478871e+01 < Electronic dipole moment: 3 -2.825736e+01 1.122007e+01 -2.615491e-01 3.040455e+01 -7.182305e+01 2.851859e+01 -6.647916e-01 7.728068e+01 < Electronic dipole moment: 4 -2.849607e+01 1.129975e+01 -2.513324e-01 3.065573e+01 -7.242980e+01 2.872110e+01 -6.388233e-01 7.791910e+01 < Electronic dipole moment: 5 -2.752541e+01 1.059418e+01 -2.217466e-01 2.949464e+01 -6.996262e+01 2.692773e+01 -5.636238e-01 7.496791e+01 < Electronic dipole moment: 6 -2.807182e+01 1.107457e+01 -2.449074e-01 3.017835e+01 -7.135146e+01 2.814875e+01 -6.224925e-01 7.670574e+01 < Electronic dipole moment: 7 -2.710466e+01 1.039261e+01 -2.071038e-01 2.902949e+01 -6.889318e+01 2.641538e+01 -5.264054e-01 7.378563e+01 < Electronic dipole moment: 8 -2.709849e+01 1.076415e+01 -2.051737e-01 2.915883e+01 -6.887751e+01 2.735974e+01 -5.214995e-01 7.411436e+01 < Electronic dipole moment: 9 -2.780788e+01 1.106102e+01 -2.372885e-01 2.992793e+01 -7.068061e+01 2.811432e+01 -6.031272e-01 7.606923e+01 < Electronic dipole moment: 10 -2.798952e+01 1.111423e+01 -2.303127e-01 3.011631e+01 -7.114227e+01 2.824955e+01 -5.853966e-01 7.654804e+01 < Electronic dipole moment: 11 -2.764845e+01 1.091715e+01 -2.462293e-01 2.972678e+01 -7.027535e+01 2.774863e+01 -6.258526e-01 7.555795e+01 < Electronic dipole moment: 12 -2.854255e+01 1.132101e+01 -2.261039e-01 3.070657e+01 -7.254794e+01 2.877515e+01 -5.746990e-01 7.804834e+01 < Electronic dipole moment: 13 -2.846631e+01 1.121783e+01 -2.122462e-01 3.059764e+01 -7.235416e+01 2.851289e+01 -5.394762e-01 7.777147e+01 < Electronic dipole moment: 14 -2.681162e+01 1.058094e+01 -1.975354e-01 2.882461e+01 -6.814835e+01 2.689406e+01 -5.020851e-01 7.326487e+01 < Electronic dipole moment: 15 -2.772680e+01 1.091929e+01 -2.331955e-01 2.980035e+01 -7.047451e+01 2.775408e+01 -5.927240e-01 7.574495e+01 < Electronic dipole moment: 16 -2.731080e+01 1.026534e+01 -2.312924e-01 2.917722e+01 -6.941714e+01 2.609189e+01 -5.878867e-01 7.416112e+01 < Electronic dipole moment: 17 -2.848707e+01 1.128929e+01 -2.460328e-01 3.064346e+01 -7.240692e+01 2.869452e+01 -6.253532e-01 7.788793e+01 < Electronic dipole moment: 18 -2.739156e+01 1.083404e+01 -2.313408e-01 2.945722e+01 -6.962242e+01 2.753739e+01 -5.880097e-01 7.487279e+01 < Electronic dipole moment: 19 -2.716867e+01 1.075027e+01 -2.042268e-01 2.921894e+01 -6.905587e+01 2.732447e+01 -5.190928e-01 7.426715e+01 < Electronic dipole moment: 20 -2.804980e+01 1.103761e+01 -2.172995e-01 3.014411e+01 -7.129550e+01 2.805482e+01 -5.523203e-01 7.661871e+01 < Electronic dipole moment: 21 -2.844188e+01 1.137175e+01 -2.442119e-01 3.063196e+01 -7.229208e+01 2.890410e+01 -6.207249e-01 7.785870e+01 < Electronic dipole moment: 22 -2.730093e+01 1.103772e+01 -2.157699e-01 2.944858e+01 -6.939206e+01 2.805509e+01 -5.484324e-01 7.485083e+01 < Electronic dipole moment: 23 -2.747712e+01 1.090499e+01 -2.069628e-01 2.956271e+01 -6.983987e+01 2.771773e+01 -5.260470e-01 7.514092e+01 < Electronic dipole moment: 24 -2.750101e+01 1.119826e+01 -2.125940e-01 2.969430e+01 -6.990060e+01 2.846313e+01 -5.403601e-01 7.547540e+01 < Electronic dipole moment: 25 -2.674671e+01 9.888810e+00 -2.216202e-01 2.851708e+01 -6.798336e+01 2.513485e+01 -5.633025e-01 7.248321e+01 < Electronic dipole moment: 26 -2.788115e+01 1.080877e+01 -2.448458e-01 2.990398e+01 -7.086684e+01 2.747315e+01 -6.223360e-01 7.600836e+01 < Electronic dipole moment: 27 -2.750221e+01 1.054958e+01 -2.562834e-01 2.945727e+01 -6.990365e+01 2.681437e+01 -6.514075e-01 7.487293e+01 < Electronic dipole moment: 28 -2.789346e+01 1.109480e+01 -2.445894e-01 3.001999e+01 -7.089812e+01 2.820018e+01 -6.216843e-01 7.630321e+01 < Electronic dipole moment: 29 -2.714252e+01 1.077399e+01 -2.087510e-01 2.920340e+01 -6.898942e+01 2.738475e+01 -5.305922e-01 7.422766e+01 < Electronic dipole moment: 30 -2.814365e+01 1.138290e+01 -2.276290e-01 3.035931e+01 -7.153405e+01 2.893245e+01 -5.785752e-01 7.716567e+01 < Electronic dipole moment: 31 -2.812731e+01 1.108844e+01 -2.343518e-01 3.023498e+01 -7.149250e+01 2.818401e+01 -5.956629e-01 7.684966e+01 < Electronic dipole moment: 32 -2.899344e+01 1.184951e+01 -2.459463e-01 3.132237e+01 -7.369399e+01 3.011847e+01 -6.251332e-01 7.961355e+01 < Electronic dipole moment: 33 -2.900403e+01 1.182097e+01 -2.367188e-01 3.132132e+01 -7.372089e+01 3.004592e+01 -6.016793e-01 7.961086e+01 < Electronic dipole moment: 34 -2.823914e+01 1.151306e+01 -2.287642e-01 3.049675e+01 -7.177675e+01 2.926329e+01 -5.814607e-01 7.751503e+01 < Electronic dipole moment: 35 -2.792016e+01 1.136389e+01 -2.386887e-01 3.014515e+01 -7.096598e+01 2.888414e+01 -6.066862e-01 7.662136e+01 < Electronic dipole moment: 36 -2.809052e+01 1.149482e+01 -2.288288e-01 3.035228e+01 -7.139900e+01 2.921692e+01 -5.816250e-01 7.714781e+01 < Electronic dipole moment: 37 -2.785887e+01 1.096238e+01 -2.374046e-01 2.993905e+01 -7.081019e+01 2.786359e+01 -6.034225e-01 7.609748e+01 < Electronic dipole moment: 38 -2.831328e+01 1.155430e+01 -2.320071e-01 3.058100e+01 -7.196519e+01 2.936810e+01 -5.897034e-01 7.772916e+01 < Electronic dipole moment: 39 -2.770282e+01 1.138088e+01 -2.371805e-01 2.995041e+01 -7.041356e+01 2.892731e+01 -6.028529e-01 7.612635e+01 < Electronic dipole moment: 40 -2.762902e+01 1.106976e+01 -2.286098e-01 2.976499e+01 -7.022598e+01 2.813652e+01 -5.810682e-01 7.565507e+01 < Electronic dipole moment: 41 -2.769138e+01 1.101085e+01 -2.319187e-01 2.980109e+01 -7.038448e+01 2.798680e+01 -5.894787e-01 7.574684e+01 < Electronic dipole moment: 42 -2.776272e+01 1.120288e+01 -2.437995e-01 2.993881e+01 -7.056581e+01 2.847488e+01 -6.196765e-01 7.609689e+01 < Electronic dipole moment: 43 -2.800356e+01 1.143401e+01 -2.294883e-01 3.024878e+01 -7.117797e+01 2.906236e+01 -5.833012e-01 7.688475e+01 < Electronic dipole moment: 44 -2.862816e+01 1.158460e+01 -2.293922e-01 3.088409e+01 -7.276554e+01 2.944513e+01 -5.830569e-01 7.849955e+01 < Electronic dipole moment: 45 -2.775087e+01 1.117401e+01 -2.335370e-01 2.991695e+01 -7.053569e+01 2.840151e+01 -5.935920e-01 7.604131e+01 < Electronic dipole moment: 46 -2.766574e+01 1.128284e+01 -2.202478e-01 2.987882e+01 -7.031930e+01 2.867811e+01 -5.598142e-01 7.594440e+01 < Electronic dipole moment: 47 -2.721893e+01 1.058807e+01 -2.424102e-01 2.920678e+01 -6.918363e+01 2.691219e+01 -6.161453e-01 7.423625e+01 < Electronic dipole moment: 48 -2.818617e+01 1.142462e+01 -2.274007e-01 3.041437e+01 -7.164211e+01 2.903849e+01 -5.779949e-01 7.730562e+01 < Electronic dipole moment: 49 -2.834524e+01 1.152763e+01 -2.388973e-01 3.060059e+01 -7.204643e+01 2.930033e+01 -6.072166e-01 7.777896e+01 < Electronic dipole moment: 50 -2.834023e+01 1.109015e+01 -2.149318e-01 3.043364e+01 -7.203370e+01 2.818835e+01 -5.463021e-01 7.735461e+01 < Electronic dipole moment: 51 -2.760993e+01 1.126879e+01 -2.211924e-01 2.982185e+01 -7.017746e+01 2.864242e+01 -5.622152e-01 7.579960e+01 < Electronic dipole moment: 52 -2.745385e+01 1.124589e+01 -2.220071e-01 2.966872e+01 -6.978073e+01 2.858420e+01 -5.642858e-01 7.541038e+01 < Electronic dipole moment: 53 -2.773997e+01 1.068616e+01 -2.437288e-01 2.972809e+01 -7.050797e+01 2.716153e+01 -6.194969e-01 7.556128e+01 < Electronic dipole moment: 54 -2.780196e+01 1.144073e+01 -2.284377e-01 3.006478e+01 -7.066554e+01 2.907943e+01 -5.806308e-01 7.641707e+01 < Electronic dipole moment: 55 -2.769852e+01 1.131812e+01 -2.271723e-01 2.992256e+01 -7.040264e+01 2.876780e+01 -5.774144e-01 7.605558e+01 < Electronic dipole moment: 56 -2.770779e+01 1.138017e+01 -2.226090e-01 2.995462e+01 -7.042619e+01 2.892551e+01 -5.658157e-01 7.613708e+01 < Electronic dipole moment: 57 -2.884969e+01 1.186406e+01 -2.315086e-01 3.119478e+01 -7.332861e+01 3.015544e+01 -5.884362e-01 7.928923e+01 < Electronic dipole moment: 58 -2.899269e+01 1.178779e+01 -2.256606e-01 3.129822e+01 -7.369208e+01 2.996157e+01 -5.735720e-01 7.955217e+01 < Electronic dipole moment: 59 -2.783031e+01 1.076715e+01 -2.053010e-01 2.984125e+01 -7.073762e+01 2.736736e+01 -5.218233e-01 7.584890e+01 < Electronic dipole moment: 60 -2.778522e+01 1.077859e+01 -2.435168e-01 2.980362e+01 -7.062299e+01 2.739644e+01 -6.189582e-01 7.575325e+01 < Electronic dipole moment: 61 -2.837208e+01 1.105858e+01 -2.160245e-01 3.045183e+01 -7.211466e+01 2.810810e+01 -5.490797e-01 7.740085e+01 < Electronic dipole moment: 62 -2.795538e+01 1.147320e+01 -2.230255e-01 3.021899e+01 -7.105549e+01 2.916196e+01 -5.668743e-01 7.680901e+01 < Electronic dipole moment: 63 -2.722400e+01 1.116914e+01 -2.116179e-01 2.942687e+01 -6.919652e+01 2.838913e+01 -5.378791e-01 7.479565e+01 < Electronic dipole moment: 64 -2.941865e+01 1.216815e+01 -2.387038e-01 3.183674e+01 -7.477477e+01 3.092837e+01 -6.067247e-01 8.092094e+01 < Electronic dipole moment: 65 -2.818447e+01 1.098732e+01 -2.322379e-01 3.025127e+01 -7.163778e+01 2.792700e+01 -5.902900e-01 7.689107e+01 < Electronic dipole moment: 66 -2.907211e+01 1.190015e+01 -2.266242e-01 3.141421e+01 -7.389394e+01 3.024717e+01 -5.760214e-01 7.984697e+01 < Electronic dipole moment: 67 -2.877570e+01 1.162190e+01 -2.405558e-01 3.103494e+01 -7.314055e+01 2.953994e+01 -6.114321e-01 7.888296e+01 < Electronic dipole moment: 68 -2.876259e+01 1.166684e+01 -2.318561e-01 3.103958e+01 -7.310722e+01 2.965415e+01 -5.893197e-01 7.889475e+01 < Electronic dipole moment: 69 -2.752633e+01 1.077454e+01 -2.366089e-01 2.956087e+01 -6.996495e+01 2.738615e+01 -6.013998e-01 7.513626e+01 < Electronic dipole moment: 70 -2.794205e+01 1.117412e+01 -2.288730e-01 3.009437e+01 -7.102161e+01 2.840179e+01 -5.817372e-01 7.649228e+01 < Electronic dipole moment: 71 -2.777132e+01 1.157336e+01 -2.206336e-01 3.008717e+01 -7.058768e+01 2.941654e+01 -5.607949e-01 7.647397e+01 < Electronic dipole moment: 72 -2.860392e+01 1.179799e+01 -2.342357e-01 3.094239e+01 -7.270392e+01 2.998751e+01 -5.953680e-01 7.864773e+01 < Electronic dipole moment: 73 -2.786300e+01 1.074073e+01 -2.067225e-01 2.986223e+01 -7.082069e+01 2.730022e+01 -5.254363e-01 7.590222e+01 < Electronic dipole moment: 74 -2.784389e+01 1.164653e+01 -2.190684e-01 3.018231e+01 -7.077212e+01 2.960252e+01 -5.568165e-01 7.671579e+01 < Electronic dipole moment: 75 -2.734587e+01 1.140168e+01 -2.110323e-01 2.962836e+01 -6.950628e+01 2.898019e+01 -5.363907e-01 7.530778e+01 < Electronic dipole moment: 76 -2.766590e+01 1.066388e+01 -2.226680e-01 2.965080e+01 -7.031972e+01 2.710488e+01 -5.659657e-01 7.536483e+01 < Electronic dipole moment: 77 -2.736966e+01 1.132027e+01 -2.221671e-01 2.961919e+01 -6.956676e+01 2.877325e+01 -5.646926e-01 7.528448e+01 < Electronic dipole moment: 78 -2.734930e+01 1.091765e+01 -2.418767e-01 2.944890e+01 -6.951500e+01 2.774990e+01 -6.147894e-01 7.485166e+01 < Electronic dipole moment: 79 -2.840479e+01 1.149840e+01 -2.286810e-01 3.064470e+01 -7.219778e+01 2.922603e+01 -5.812492e-01 7.789106e+01 < Electronic dipole moment: 80 -2.849641e+01 1.189323e+01 -2.260183e-01 3.087953e+01 -7.243066e+01 3.022957e+01 -5.744814e-01 7.848795e+01 < Electronic dipole moment: 81 -2.725608e+01 1.078865e+01 -2.405948e-01 2.931461e+01 -6.927805e+01 2.742202e+01 -6.115311e-01 7.451033e+01 < Electronic dipole moment: 82 -2.861284e+01 1.151670e+01 -2.405793e-01 3.084456e+01 -7.272661e+01 2.927254e+01 -6.114916e-01 7.839908e+01 < Electronic dipole moment: 83 -2.886925e+01 1.222802e+01 -2.344271e-01 3.135304e+01 -7.337833e+01 3.108052e+01 -5.958543e-01 7.969149e+01 < Electronic dipole moment: 84 -2.857057e+01 1.164558e+01 -2.296275e-01 3.085368e+01 -7.261916e+01 2.960012e+01 -5.836551e-01 7.842225e+01 < Electronic dipole moment: 85 -2.878007e+01 1.193496e+01 -2.386163e-01 3.115755e+01 -7.315166e+01 3.033565e+01 -6.065023e-01 7.919460e+01 < Electronic dipole moment: 86 -2.817602e+01 1.168791e+01 -2.338731e-01 3.050492e+01 -7.161632e+01 2.970772e+01 -5.944463e-01 7.753579e+01 < Electronic dipole moment: 87 -2.826489e+01 1.148595e+01 -2.296083e-01 3.051039e+01 -7.184220e+01 2.919439e+01 -5.836062e-01 7.754969e+01 < Electronic dipole moment: 88 -2.840447e+01 1.160906e+01 -2.471808e-01 3.068624e+01 -7.219698e+01 2.950730e+01 -6.282709e-01 7.799667e+01 < Electronic dipole moment: 89 -2.821389e+01 1.164228e+01 -2.339666e-01 3.052246e+01 -7.171256e+01 2.959172e+01 -5.946838e-01 7.758038e+01 < Electronic dipole moment: 90 -2.815284e+01 1.165282e+01 -2.342869e-01 3.047007e+01 -7.155740e+01 2.961851e+01 -5.954981e-01 7.744722e+01 < Electronic dipole moment: 91 -2.842654e+01 1.186206e+01 -2.252860e-01 3.080304e+01 -7.225306e+01 3.015035e+01 -5.726201e-01 7.829353e+01 < Electronic dipole moment: 92 -2.873027e+01 1.156662e+01 -2.299251e-01 3.097205e+01 -7.302507e+01 2.939942e+01 -5.844115e-01 7.872311e+01 < Electronic dipole moment: 93 -2.879784e+01 1.158549e+01 -2.306405e-01 3.104178e+01 -7.319682e+01 2.944739e+01 -5.862297e-01 7.890036e+01 < Electronic dipole moment: 94 -2.844444e+01 1.137234e+01 -2.458827e-01 3.063457e+01 -7.229857e+01 2.890562e+01 -6.249716e-01 7.786532e+01 < Electronic dipole moment: 95 -2.827927e+01 1.134440e+01 -2.315163e-01 3.047074e+01 -7.187875e+01 2.883460e+01 -5.884560e-01 7.744892e+01 < Electronic dipole moment: 96 -2.893559e+01 1.177075e+01 -2.285605e-01 3.123893e+01 -7.354694e+01 2.991827e+01 -5.809430e-01 7.940146e+01 < Electronic dipole moment: 97 -2.798112e+01 1.120898e+01 -2.455666e-01 3.014373e+01 -7.112092e+01 2.849040e+01 -6.241680e-01 7.661773e+01 < Electronic dipole moment: 98 -2.956190e+01 1.149863e+01 -2.221523e-01 3.172024e+01 -7.513888e+01 2.922660e+01 -5.646550e-01 8.062483e+01 < Electronic dipole moment: 99 -2.895529e+01 1.162740e+01 -2.298731e-01 3.120349e+01 -7.359702e+01 2.955392e+01 -5.842791e-01 7.931139e+01 < Electronic dipole moment: 100 -2.855188e+01 1.152815e+01 -2.281024e-01 3.079221e+01 -7.257166e+01 2.930165e+01 -5.797787e-01 7.826601e+01 < Electronic dipole moment: 101 -2.896127e+01 1.167544e+01 -2.363767e-01 3.122702e+01 -7.361222e+01 2.967602e+01 -6.008097e-01 7.937119e+01 < Electronic dipole moment: 102 -2.902277e+01 1.118027e+01 -2.136150e-01 3.110250e+01 -7.376855e+01 2.841743e+01 -5.429553e-01 7.905469e+01 < Electronic dipole moment: 103 -2.902061e+01 1.176357e+01 -2.354853e-01 3.131506e+01 -7.376305e+01 2.990001e+01 -5.985441e-01 7.959495e+01 < Electronic dipole moment: 104 -2.878862e+01 1.116899e+01 -2.284615e-01 3.088014e+01 -7.317339e+01 2.838876e+01 -5.806913e-01 7.848951e+01 < Electronic dipole moment: 105 -2.869259e+01 1.178983e+01 -2.341229e-01 3.102128e+01 -7.292930e+01 2.996677e+01 -5.950812e-01 7.884824e+01 < Electronic dipole moment: 106 -2.872169e+01 1.159148e+01 -2.301204e-01 3.097339e+01 -7.300327e+01 2.946260e+01 -5.849079e-01 7.872652e+01 < Electronic dipole moment: 107 -2.875312e+01 1.187510e+01 -2.312009e-01 3.110970e+01 -7.308316e+01 3.018351e+01 -5.876541e-01 7.907299e+01 < Electronic dipole moment: 108 -2.962401e+01 1.191759e+01 -2.473762e-01 3.193231e+01 -7.529674e+01 3.029151e+01 -6.287678e-01 8.116385e+01 < Electronic dipole moment: 109 -2.873189e+01 1.172523e+01 -2.374783e-01 3.103319e+01 -7.302921e+01 2.980256e+01 -6.036097e-01 7.887853e+01 < Electronic dipole moment: 110 -2.848976e+01 1.150169e+01 -2.428006e-01 3.072481e+01 -7.241376e+01 2.923439e+01 -6.171377e-01 7.809470e+01 < Electronic dipole moment: 111 -2.825605e+01 1.084171e+01 -2.191964e-01 3.026541e+01 -7.181974e+01 2.755688e+01 -5.571419e-01 7.692702e+01 < Electronic dipole moment: 112 -2.968211e+01 1.192598e+01 -2.370055e-01 3.198926e+01 -7.544441e+01 3.031282e+01 -6.024081e-01 8.130861e+01 < Electronic dipole moment: 113 -2.881744e+01 1.176092e+01 -2.384779e-01 3.112589e+01 -7.324664e+01 2.989329e+01 -6.061505e-01 7.911413e+01 < Electronic dipole moment: 114 -2.890156e+01 1.191662e+01 -2.328890e-01 3.126276e+01 -7.346046e+01 3.028904e+01 -5.919449e-01 7.946204e+01 < Electronic dipole moment: 115 -2.947128e+01 1.183424e+01 -2.387893e-01 3.175945e+01 -7.490853e+01 3.007965e+01 -6.069419e-01 8.072448e+01 < Electronic dipole moment: 116 -2.850082e+01 1.189633e+01 -2.425198e-01 3.088492e+01 -7.244188e+01 3.023747e+01 -6.164240e-01 7.850166e+01 < Electronic dipole moment: 117 -2.910510e+01 1.170360e+01 -2.368228e-01 3.137096e+01 -7.397779e+01 2.974759e+01 -6.019437e-01 7.973704e+01 < Electronic dipole moment: 118 -2.885025e+01 1.177202e+01 -2.426454e-01 3.116049e+01 -7.333004e+01 2.992149e+01 -6.167431e-01 7.920209e+01 < Electronic dipole moment: 119 -2.913168e+01 1.172305e+01 -2.423034e-01 3.140292e+01 -7.404537e+01 2.979702e+01 -6.158738e-01 7.981828e+01 < Electronic dipole moment: 120 -2.896056e+01 1.171418e+01 -2.412826e-01 3.124090e+01 -7.361040e+01 2.977448e+01 -6.132792e-01 7.940647e+01 < Electronic dipole moment: 121 -2.913310e+01 1.158199e+01 -2.437027e-01 3.135187e+01 -7.404897e+01 2.943849e+01 -6.194306e-01 7.968851e+01 < Electronic dipole moment: 122 -2.859124e+01 1.138931e+01 -2.425756e-01 3.077717e+01 -7.267169e+01 2.894874e+01 -6.165658e-01 7.822777e+01 < Electronic dipole moment: 123 -3.005949e+01 1.202955e+01 -2.369354e-01 3.237806e+01 -7.640361e+01 3.057607e+01 -6.022298e-01 8.229685e+01 < Electronic dipole moment: 124 -3.020744e+01 1.221561e+01 -2.355470e-01 3.258475e+01 -7.677968e+01 3.104898e+01 -5.987008e-01 8.282220e+01 < Electronic dipole moment: 125 -2.958996e+01 1.185702e+01 -2.357983e-01 3.187805e+01 -7.521018e+01 3.013755e+01 -5.993396e-01 8.102594e+01 < Electronic dipole moment: 126 -2.949598e+01 1.178802e+01 -2.411919e-01 3.176521e+01 -7.497132e+01 2.996216e+01 -6.130487e-01 8.073912e+01 < Electronic dipole moment: 127 -2.947262e+01 1.189831e+01 -2.419574e-01 3.178464e+01 -7.491194e+01 3.024250e+01 -6.149944e-01 8.078852e+01 < Electronic dipole moment: 128 -2.971457e+01 1.230202e+01 -2.339628e-01 3.216131e+01 -7.552691e+01 3.126863e+01 -5.946742e-01 8.174592e+01 < Electronic dipole moment: 129 -2.898326e+01 1.167443e+01 -2.398789e-01 3.124707e+01 -7.366812e+01 2.967346e+01 -6.097116e-01 7.942215e+01 < Electronic dipole moment: 130 -2.968685e+01 1.223020e+01 -2.324714e-01 3.210827e+01 -7.545646e+01 3.108608e+01 -5.908835e-01 8.161109e+01 < Electronic dipole moment: 131 -2.907814e+01 1.208144e+01 -2.398139e-01 3.148900e+01 -7.390928e+01 3.070796e+01 -6.095463e-01 8.003706e+01 < Electronic dipole moment: 132 -2.892965e+01 1.190124e+01 -2.390133e-01 3.128293e+01 -7.353186e+01 3.024994e+01 -6.075113e-01 7.951329e+01 < Electronic dipole moment: 133 -2.942772e+01 1.147975e+01 -2.344282e-01 3.158845e+01 -7.479781e+01 2.917862e+01 -5.958572e-01 8.028984e+01 < Electronic dipole moment: 134 -2.888764e+01 1.114242e+01 -2.245520e-01 3.096287e+01 -7.342506e+01 2.832122e+01 -5.707544e-01 7.869979e+01 < Electronic dipole moment: 135 -2.976884e+01 1.196734e+01 -2.614198e-01 3.208535e+01 -7.566487e+01 3.041796e+01 -6.644631e-01 8.155285e+01 < Electronic dipole moment: 136 -3.005343e+01 1.206159e+01 -2.515527e-01 3.238447e+01 -7.638822e+01 3.065751e+01 -6.393832e-01 8.231314e+01 < Electronic dipole moment: 137 -2.966336e+01 1.183377e+01 -2.498899e-01 3.193768e+01 -7.539674e+01 3.007845e+01 -6.351570e-01 8.117749e+01 < Electronic dipole moment: 138 -2.914992e+01 1.164085e+01 -2.487942e-01 3.138932e+01 -7.409172e+01 2.958810e+01 -6.323718e-01 7.978370e+01 < Electronic dipole moment: 139 -3.010368e+01 1.207149e+01 -2.480300e-01 3.243477e+01 -7.651594e+01 3.068266e+01 -6.304295e-01 8.244097e+01 < Electronic dipole moment: 140 -3.011473e+01 1.220976e+01 -2.474864e-01 3.249671e+01 -7.654402e+01 3.103413e+01 -6.290479e-01 8.259842e+01 < Electronic dipole moment: 141 -2.947471e+01 1.185181e+01 -2.464907e-01 3.176924e+01 -7.491725e+01 3.012431e+01 -6.265170e-01 8.074937e+01 < Electronic dipole moment: 142 -2.956209e+01 1.221523e+01 -2.443678e-01 3.198732e+01 -7.513935e+01 3.104804e+01 -6.211212e-01 8.130368e+01 < Electronic dipole moment: 143 -2.969242e+01 1.239314e+01 -2.447655e-01 3.217592e+01 -7.547062e+01 3.150021e+01 -6.221319e-01 8.178304e+01 < < | from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Transition dipole moment: 0 -> 1 -4.390327e-01 -1.110962e+00 8.051996e-03 1.194592e+00 -1.115910e+00 -2.823783e+00 2.046614e-02 3.036351e+00 < Transition dipole moment: 0 -> 2 -1.847626e-01 -7.917816e-02 -3.884132e-03 2.010510e-01 -4.696199e-01 -2.012508e-01 -9.872481e-03 5.110207e-01 < Transition dipole moment: 0 -> 3 -5.894386e-02 4.507354e-02 1.557564e-02 7.581954e-02 -1.498204e-01 1.145655e-01 3.958933e-02 1.927141e-01 < Transition dipole moment: 0 -> 4 1.121031e-01 -4.670680e-02 6.515594e-04 1.214457e-01 2.849377e-01 -1.187169e-01 1.656099e-03 3.086842e-01 < Transition dipole moment: 0 -> 5 -1.488280e+00 4.637667e-01 -1.842741e-03 1.558865e+00 -3.782832e+00 1.178778e+00 -4.683782e-03 3.962241e+00 < Transition dipole moment: 0 -> 6 3.350323e-02 9.219506e-02 3.361347e-03 9.815139e-02 8.515673e-02 2.343365e-01 8.543694e-03 2.494760e-01 < Transition dipole moment: 0 -> 7 2.316835e-01 5.368914e-01 -6.322453e-03 5.847817e-01 5.888809e-01 1.364642e+00 -1.607008e-02 1.486367e+00 < Transition dipole moment: 0 -> 8 3.329667e-02 -4.226323e-02 1.314315e-01 1.420179e-01 8.463171e-02 -1.074224e-01 3.340655e-01 3.609735e-01 < Transition dipole moment: 0 -> 9 1.625259e-02 -1.364170e-01 5.061204e-02 1.464081e-01 4.130996e-02 -3.467375e-01 1.286430e-01 3.721323e-01 < Transition dipole moment: 0 -> 10 7.783510e-03 3.725520e-02 2.620195e-02 4.620687e-02 1.978371e-02 9.469329e-02 6.659873e-02 1.174462e-01 < Transition dipole moment: 0 -> 11 9.997143e-03 1.419670e-02 -1.852770e-05 1.736345e-02 2.541021e-02 3.608441e-02 -4.709274e-05 4.413350e-02 < Transition dipole moment: 0 -> 12 5.068552e-02 -3.440484e-02 1.314008e-03 6.127350e-02 1.288298e-01 -8.744841e-02 3.339875e-03 1.557417e-01 < Transition dipole moment: 0 -> 13 3.955004e-02 4.787036e-03 1.290808e-01 1.350888e-01 1.005262e-01 1.216743e-02 3.280908e-01 3.433615e-01 < Transition dipole moment: 0 -> 14 5.898056e-02 -5.830725e-02 2.688306e-05 8.293638e-02 1.499137e-01 -1.482023e-01 6.832994e-05 2.108033e-01 < Transition dipole moment: 0 -> 15 1.677198e-01 -8.509899e-02 -1.117729e-03 1.880772e-01 4.263014e-01 -2.163001e-01 -2.840985e-03 4.780446e-01 < Transition dipole moment: 0 -> 16 -7.504541e-01 3.978022e-01 3.795934e-03 8.493776e-01 -1.907464e+00 1.011112e+00 9.648305e-03 2.158903e+00 < Transition dipole moment: 0 -> 17 2.616639e-02 -1.754292e-02 -1.876103e-04 3.150348e-02 6.650833e-02 -4.458967e-02 -4.768579e-04 8.007386e-02 < Transition dipole moment: 0 -> 18 1.302608e-02 -1.990333e-03 2.462012e-02 2.792473e-02 3.310899e-02 -5.058922e-03 6.257812e-02 7.097760e-02 < Transition dipole moment: 0 -> 19 -7.132744e-03 3.685279e-02 3.435273e-05 3.753672e-02 -1.812963e-02 9.367048e-02 8.731595e-05 9.540885e-02 < Transition dipole moment: 0 -> 20 -2.759875e-02 2.006096e-02 2.304991e-01 2.330106e-01 -7.014903e-02 5.098989e-02 5.858703e-01 5.922541e-01 < Transition dipole moment: 0 -> 21 -6.245775e-03 -1.495687e-03 1.618569e-02 1.741330e-02 -1.587518e-02 -3.801657e-03 4.113992e-02 4.426022e-02 < Transition dipole moment: 0 -> 22 -1.640704e-01 -5.828930e-01 -6.492647e-04 6.055442e-01 -4.170255e-01 -1.481567e+00 -1.650267e-03 1.539140e+00 < Transition dipole moment: 0 -> 23 -3.101940e-01 -2.695392e-01 4.791599e-04 4.109403e-01 -7.884346e-01 -6.851005e-01 1.217903e-03 1.044506e+00 < Transition dipole moment: 0 -> 24 -7.071697e-01 2.945913e-01 -1.035926e-02 7.661464e-01 -1.797447e+00 7.487764e-01 -2.633062e-02 1.947350e+00 < Transition dipole moment: 0 -> 25 -1.525947e-02 -7.486913e-03 2.880811e-02 3.344865e-02 -3.878570e-02 -1.902984e-02 7.322292e-02 8.501801e-02 < Transition dipole moment: 0 -> 26 1.364359e-03 -8.803123e-02 2.412729e-05 8.804181e-02 3.467856e-03 -2.237531e-01 6.132546e-05 2.237800e-01 < Transition dipole moment: 0 -> 27 6.482512e-02 -6.827754e-02 -1.609702e-03 9.416321e-02 1.647691e-01 -1.735442e-01 -4.091455e-03 2.393391e-01 < Transition dipole moment: 0 -> 28 8.254371e-03 4.783853e-02 8.805814e-03 4.933763e-02 2.098052e-02 1.215934e-01 2.238215e-02 1.254038e-01 < Transition dipole moment: 0 -> 29 1.389600e-01 3.169844e-01 -2.215550e-01 4.109448e-01 3.532013e-01 8.056941e-01 -5.631367e-01 1.044518e+00 < Transition dipole moment: 0 -> 30 2.870780e-01 7.292749e-01 1.092480e-01 7.913222e-01 7.296796e-01 1.853632e+00 2.776807e-01 2.011341e+00 < Transition dipole moment: 0 -> 31 5.561413e-02 -4.417401e-02 2.924065e-02 7.680684e-02 1.413571e-01 -1.122792e-01 7.432234e-02 1.952236e-01 < Transition dipole moment: 0 -> 32 -1.098318e+00 5.245895e-01 3.216950e-03 1.217172e+00 -2.791646e+00 1.333374e+00 8.176672e-03 3.093742e+00 < Transition dipole moment: 0 -> 33 2.587917e-01 -1.018752e-01 6.936152e-04 2.781226e-01 6.577831e-01 -2.589410e-01 1.762994e-03 7.069174e-01 < Transition dipole moment: 0 -> 34 -9.998893e-02 -2.637267e-01 9.756272e-03 2.822140e-01 -2.541466e-01 -6.703265e-01 2.479798e-02 7.173165e-01 < Transition dipole moment: 0 -> 35 -5.578548e-02 4.710682e-02 -6.867287e-04 7.301742e-02 -1.417926e-01 1.197336e-01 -1.745491e-03 1.855918e-01 < Transition dipole moment: 0 -> 36 9.681237e-02 2.339063e-01 -1.204247e-02 2.534360e-01 2.460726e-01 5.945307e-01 -3.060892e-02 6.441703e-01 < Transition dipole moment: 0 -> 37 2.056277e-02 2.317612e-01 5.312698e-04 2.326722e-01 5.226535e-02 5.890783e-01 1.350353e-03 5.913939e-01 < Transition dipole moment: 0 -> 38 4.440388e-01 1.089859e+00 3.108086e-03 1.176849e+00 1.128634e+00 2.770147e+00 7.899967e-03 2.991253e+00 < Transition dipole moment: 0 -> 39 6.471164e-01 -1.853307e-01 1.345480e-02 6.732668e-01 1.644806e+00 -4.710636e-01 3.419869e-02 1.711274e+00 < Transition dipole moment: 0 -> 40 2.876442e-01 -1.312651e-01 -3.175038e-03 3.161958e-01 7.311188e-01 -3.336427e-01 -8.070144e-03 8.036898e-01 < Transition dipole moment: 0 -> 41 -2.747080e-01 1.059762e-01 1.962583e-03 2.944475e-01 -6.982383e-01 2.693647e-01 4.988390e-03 7.484110e-01 < Transition dipole moment: 0 -> 42 5.202721e-03 1.798673e-02 -2.121886e-02 2.829896e-02 1.322400e-02 4.571772e-02 -5.393297e-02 7.192879e-02 < Transition dipole moment: 0 -> 43 6.635615e-01 3.930531e-02 -5.421298e-03 6.647467e-01 1.686605e+00 9.990416e-02 -1.377957e-02 1.689618e+00 < Transition dipole moment: 0 -> 44 -2.036008e-01 -5.606420e-01 7.856920e-03 5.965186e-01 -5.175017e-01 -1.425010e+00 1.997030e-02 1.516199e+00 < Transition dipole moment: 0 -> 45 2.907854e-02 -9.526527e-03 -2.405384e-04 3.060023e-02 7.391028e-02 -2.421402e-02 -6.113877e-04 7.777803e-02 < Transition dipole moment: 0 -> 46 -1.756428e-01 2.353071e-01 -1.533702e-03 2.936362e-01 -4.464397e-01 5.980911e-01 -3.898283e-03 7.463488e-01 < Transition dipole moment: 0 -> 47 1.401172e-01 4.181391e-01 -2.860990e-02 4.419182e-01 3.561425e-01 1.062804e+00 -7.271914e-02 1.123244e+00 < Transition dipole moment: 0 -> 48 1.639447e-03 -3.066075e-01 3.340109e-04 3.066120e-01 4.167060e-03 -7.793186e-01 8.489713e-04 7.793302e-01 < Transition dipole moment: 0 -> 49 2.849520e-01 6.230545e-01 1.273379e-02 6.852421e-01 7.242758e-01 1.583647e+00 3.236607e-02 1.741712e+00 < Transition dipole moment: 0 -> 50 5.697372e-03 -1.859820e-02 -3.651450e-01 3.656627e-01 1.448128e-02 -4.727192e-02 -9.281063e-01 9.294222e-01 < Transition dipole moment: 0 -> 51 6.125777e-01 -2.548494e-01 9.723587e-03 6.635467e-01 1.557018e+00 -6.477628e-01 2.471490e-02 1.686568e+00 < Transition dipole moment: 0 -> 52 -1.105938e-01 -2.772580e-01 -8.437127e-04 2.985025e-01 -2.811015e-01 -7.047198e-01 -2.144504e-03 7.587178e-01 < Transition dipole moment: 0 -> 53 3.383361e-02 9.558109e-02 -4.799199e-03 1.015061e-01 8.599646e-02 2.429429e-01 -1.219835e-02 2.580028e-01 < Transition dipole moment: 0 -> 54 -2.976175e-03 1.543333e-02 5.514987e-02 5.734591e-02 -7.564683e-03 3.922761e-02 1.401770e-01 1.457588e-01 < Transition dipole moment: 0 -> 55 -4.604448e-02 -1.634313e-01 -1.791134e-03 1.698031e-01 -1.170334e-01 -4.154011e-01 -4.552611e-03 4.315966e-01 < Transition dipole moment: 0 -> 56 -3.471409e-01 -8.646423e-01 -4.747264e-03 9.317380e-01 -8.823443e-01 -2.197702e+00 -1.206634e-02 2.368242e+00 < Transition dipole moment: 0 -> 57 -3.558825e-02 -1.841313e-02 -7.820566e-03 4.082558e-02 -9.045632e-02 -4.680152e-02 -1.987790e-02 1.037683e-01 < Transition dipole moment: 0 -> 58 4.606644e-01 -4.055309e-01 8.315851e-04 6.137326e-01 1.170892e+00 -1.030757e+00 2.113679e-03 1.559953e+00 < Transition dipole moment: 0 -> 59 9.657676e-03 -1.131867e-02 3.040247e-04 1.488205e-02 2.454737e-02 -2.876919e-02 7.727538e-04 3.782640e-02 < Transition dipole moment: 0 -> 60 5.408323e-03 -1.840403e-02 -7.467512e-04 1.919677e-02 1.374659e-02 -4.677838e-02 -1.898053e-03 4.879332e-02 < Transition dipole moment: 0 -> 61 8.751194e-03 -6.085994e-03 -6.336383e-04 1.067821e-02 2.224332e-02 -1.546906e-02 -1.610548e-03 2.714131e-02 < Transition dipole moment: 0 -> 62 3.221184e-02 7.970263e-02 -7.974041e-05 8.596580e-02 8.187435e-02 2.025839e-01 -2.026799e-04 2.185033e-01 < Transition dipole moment: 0 -> 63 -3.384358e-03 -1.209083e-02 -5.982488e-03 1.390799e-02 -8.602183e-03 -3.073183e-02 -1.520597e-02 3.535059e-02 < Transition dipole moment: 0 -> 64 1.913896e-01 1.011046e-01 7.657841e-03 2.165890e-01 4.864640e-01 2.569824e-01 1.946429e-02 5.505143e-01 < Transition dipole moment: 0 -> 65 -6.022192e-04 4.704048e-03 5.139468e-01 5.139687e-01 -1.530689e-03 1.195650e-02 1.306323e+00 1.306378e+00 < Transition dipole moment: 0 -> 66 7.910516e-03 2.398919e-02 -2.865904e-02 3.820207e-02 2.010653e-02 6.097446e-02 -7.284402e-02 9.710000e-02 < Transition dipole moment: 0 -> 67 -6.315844e-02 -1.581526e-01 -3.937864e-03 1.703430e-01 -1.605328e-01 -4.019838e-01 -1.000905e-02 4.329688e-01 < Transition dipole moment: 0 -> 68 7.964068e-02 -1.595769e-01 3.691326e-03 1.783846e-01 2.024265e-01 -4.056042e-01 9.382418e-03 4.534085e-01 < Transition dipole moment: 0 -> 69 1.103981e-01 3.881695e-01 -4.013929e-03 4.035832e-01 2.806040e-01 9.866287e-01 -1.020239e-02 1.025806e+00 < Transition dipole moment: 0 -> 70 -2.429553e-01 -5.274920e-01 9.467297e-03 5.808311e-01 -6.175309e-01 -1.340751e+00 2.406347e-02 1.476326e+00 < Transition dipole moment: 0 -> 71 5.050876e-01 -2.095293e-01 -3.677657e-02 5.480589e-01 1.283805e+00 -5.325704e-01 -9.347674e-02 1.393027e+00 < Transition dipole moment: 0 -> 72 2.367816e-01 -1.142967e-01 -3.362092e-02 2.650653e-01 6.018388e-01 -2.905133e-01 -8.545587e-02 6.737289e-01 < Transition dipole moment: 0 -> 73 -3.896518e-02 -6.787417e-03 -8.750453e-01 8.759387e-01 -9.903963e-02 -1.725190e-02 -2.224144e+00 2.226415e+00 < Transition dipole moment: 0 -> 74 7.756541e-01 -5.307239e-01 1.542075e-02 9.399707e-01 1.971517e+00 -1.348966e+00 3.919565e-02 2.389168e+00 < Transition dipole moment: 0 -> 75 1.213509e-01 3.042618e-01 4.997728e-03 3.276069e-01 3.084433e-01 7.733565e-01 1.270296e-02 8.326938e-01 < Transition dipole moment: 0 -> 76 3.470771e-02 4.159085e-02 -1.286852e-03 5.418561e-02 8.821822e-02 1.057134e-01 -3.270852e-03 1.377261e-01 < Transition dipole moment: 0 -> 77 2.893011e-01 1.348686e-01 -1.482506e-04 3.191938e-01 7.353301e-01 3.428020e-01 -3.768154e-04 8.113099e-01 < Transition dipole moment: 0 -> 78 4.296262e-02 3.286668e-02 -2.310257e-02 5.881950e-02 1.092001e-01 8.353878e-02 -5.872089e-02 1.495043e-01 < Transition dipole moment: 0 -> 79 3.115486e-01 7.978104e-01 -2.276675e-02 8.567860e-01 7.918777e-01 2.027832e+00 -5.786731e-02 2.177733e+00 < Transition dipole moment: 0 -> 80 -2.496516e-01 2.030044e-01 -3.597085e-03 3.217913e-01 -6.345513e-01 5.159858e-01 -9.142881e-03 8.179122e-01 < Transition dipole moment: 0 -> 81 2.537252e-02 8.901075e-03 -5.076953e-04 2.689333e-02 6.449051e-02 2.262428e-02 -1.290433e-03 6.835605e-02 < Transition dipole moment: 0 -> 82 -3.290074e-01 1.526454e-01 1.392440e-02 3.629606e-01 -8.362535e-01 3.879860e-01 3.539229e-02 9.225539e-01 < Transition dipole moment: 0 -> 83 -1.697620e-01 -4.826569e-01 -2.738671e-03 5.116486e-01 -4.314921e-01 -1.226792e+00 -6.961008e-03 1.300481e+00 < Transition dipole moment: 0 -> 84 -1.516773e-01 -3.963245e-01 -3.684043e-03 4.243733e-01 -3.855253e-01 -1.007357e+00 -9.363905e-03 1.078650e+00 < Transition dipole moment: 0 -> 85 -6.249926e-01 4.149559e-01 9.200466e-03 7.502592e-01 -1.588573e+00 1.054713e+00 2.338526e-02 1.906969e+00 < Transition dipole moment: 0 -> 86 -9.197920e-02 -2.417050e-01 4.363287e-03 2.586513e-01 -2.337878e-01 -6.143529e-01 1.109037e-02 6.574262e-01 < Transition dipole moment: 0 -> 87 6.700094e-01 -7.577996e-02 -3.566283e-03 6.742907e-01 1.702994e+00 -1.926135e-01 -9.064589e-03 1.713876e+00 < Transition dipole moment: 0 -> 88 2.836519e-01 7.115438e-01 -3.305988e-03 7.660051e-01 7.209714e-01 1.808564e+00 -8.402985e-03 1.946991e+00 < Transition dipole moment: 0 -> 89 2.732609e-01 -1.145909e-01 3.446708e-03 2.963351e-01 6.945601e-01 -2.912611e-01 8.760659e-03 7.532088e-01 < Transition dipole moment: 0 -> 90 -3.414123e-01 1.706843e-01 -3.490387e-03 3.817167e-01 -8.677836e-01 4.338364e-01 -8.871679e-03 9.702274e-01 < Transition dipole moment: 0 -> 91 -3.589812e-02 -8.023162e-02 1.069409e-02 8.854463e-02 -9.124393e-02 -2.039285e-01 2.718167e-02 2.250580e-01 < Transition dipole moment: 0 -> 92 1.040731e+00 -4.506270e-01 6.964811e-03 1.134123e+00 2.645275e+00 -1.145380e+00 1.770279e-02 2.882653e+00 < Transition dipole moment: 0 -> 93 -2.674338e-01 1.215255e-01 -4.582198e-03 2.937861e-01 -6.797491e-01 3.088871e-01 -1.164679e-02 7.467300e-01 < Transition dipole moment: 0 -> 94 4.014895e-01 1.002889e+00 1.847042e-04 1.080268e+00 1.020485e+00 2.549089e+00 4.694715e-04 2.745768e+00 < Transition dipole moment: 0 -> 95 -2.386919e-01 -6.055466e-01 4.393572e-03 6.509069e-01 -6.066945e-01 -1.539146e+00 1.116735e-02 1.654441e+00 < Transition dipole moment: 0 -> 96 -6.579065e-02 -1.676512e-01 2.136112e-03 1.801108e-01 -1.672232e-01 -4.261268e-01 5.429456e-03 4.577960e-01 < Transition dipole moment: 0 -> 97 1.515975e-01 1.502048e-02 6.755796e-03 1.524895e-01 3.853225e-01 3.817826e-02 1.717152e-02 3.875898e-01 < Transition dipole moment: 0 -> 98 -1.176859e-03 -1.771870e-02 -7.255045e-01 7.257218e-01 -2.991278e-03 -4.503645e-02 -1.844049e+00 1.844601e+00 < Transition dipole moment: 0 -> 99 -2.565474e-01 -6.522576e-01 1.302404e-02 7.010180e-01 -6.520787e-01 -1.657874e+00 3.310382e-02 1.781810e+00 < Transition dipole moment: 0 -> 100 -2.046312e-01 -5.177824e-01 -1.323089e-02 5.569090e-01 -5.201208e-01 -1.316072e+00 -3.362957e-02 1.415522e+00 < Transition dipole moment: 0 -> 101 -5.144277e-02 8.347863e-02 -5.547480e-04 9.805788e-02 -1.307545e-01 2.121816e-01 -1.410029e-03 2.492383e-01 < Transition dipole moment: 0 -> 102 3.864042e-02 -2.220114e-02 2.055825e-03 4.461165e-02 9.821417e-02 -5.642969e-02 5.225386e-03 1.133915e-01 < Transition dipole moment: 0 -> 103 -7.287952e-01 2.687228e-01 -1.433853e-02 7.768913e-01 -1.852413e+00 6.830253e-01 -3.644491e-02 1.974661e+00 < Transition dipole moment: 0 -> 104 -3.996291e-02 -1.031868e-03 -4.482654e-05 3.997626e-02 -1.015756e-01 -2.622749e-03 -1.139377e-04 1.016095e-01 < Transition dipole moment: 0 -> 105 -8.038684e-03 -1.620090e-02 1.067495e-02 2.100105e-02 -2.043230e-02 -4.117858e-02 2.713301e-02 5.337935e-02 < Transition dipole moment: 0 -> 106 -4.475568e-01 1.392073e-01 -1.301345e-02 4.688871e-01 -1.137576e+00 3.538296e-01 -3.307690e-02 1.191792e+00 < Transition dipole moment: 0 -> 107 7.139526e-01 -2.485637e-01 -3.979409e-03 7.559948e-01 1.814687e+00 -6.317861e-01 -1.011465e-02 1.921547e+00 < Transition dipole moment: 0 -> 108 -2.354360e-01 -5.669691e-01 1.693279e-02 6.141423e-01 -5.984187e-01 -1.441092e+00 4.303887e-02 1.560994e+00 < Transition dipole moment: 0 -> 109 1.610078e-01 4.121288e-01 -1.079167e-02 4.425948e-01 4.092412e-01 1.047527e+00 -2.742970e-02 1.124964e+00 < Transition dipole moment: 0 -> 110 -1.819863e-02 -4.764110e-02 2.999630e-04 5.099955e-02 -4.625632e-02 -1.210916e-01 7.624300e-04 1.296280e-01 < Transition dipole moment: 0 -> 111 3.795442e-03 -7.660169e-04 3.086168e-02 3.110363e-02 9.647053e-03 -1.947021e-03 7.844259e-02 7.905755e-02 < Transition dipole moment: 0 -> 112 1.047615e-01 1.240544e-02 6.627343e-03 1.057014e-01 2.662772e-01 3.153150e-02 1.684503e-02 2.686662e-01 < Transition dipole moment: 0 -> 113 -4.812960e-01 2.284514e-01 -5.028283e-04 5.327628e-01 -1.223333e+00 5.806657e-01 -1.278062e-03 1.354148e+00 < Transition dipole moment: 0 -> 114 2.979052e-01 7.467744e-01 -1.115506e-02 8.040795e-01 7.571997e-01 1.898111e+00 -2.835334e-02 2.043767e+00 < Transition dipole moment: 0 -> 115 2.103645e-01 5.296264e-01 -6.176513e-03 5.699083e-01 5.346933e-01 1.346176e+00 -1.569913e-02 1.448563e+00 < Transition dipole moment: 0 -> 116 1.457394e-01 -4.047820e-02 3.396729e-03 1.512944e-01 3.704326e-01 -1.028853e-01 8.633626e-03 3.845520e-01 < Transition dipole moment: 0 -> 117 6.209075e-01 -2.651564e-01 -7.931660e-05 6.751548e-01 1.578190e+00 -6.739604e-01 -2.016027e-04 1.716073e+00 < Transition dipole moment: 0 -> 118 6.625489e-02 1.660609e-01 -1.347599e-02 1.792973e-01 1.684032e-01 4.220848e-01 -3.425255e-02 4.557285e-01 < Transition dipole moment: 0 -> 119 2.728041e-01 -1.468993e-01 3.268352e-04 3.098412e-01 6.933990e-01 -3.733808e-01 8.307323e-04 7.875380e-01 < Transition dipole moment: 0 -> 120 2.195355e-01 5.559508e-01 -1.436038e-02 5.978991e-01 5.580036e-01 1.413086e+00 -3.650045e-02 1.519708e+00 < Transition dipole moment: 0 -> 121 3.797541e-01 -1.062948e-01 5.538234e-03 3.943887e-01 9.652388e-01 -2.701746e-01 1.407679e-02 1.002436e+00 < Transition dipole moment: 0 -> 122 1.674660e-01 4.252356e-01 -1.036678e-03 4.570244e-01 4.256562e-01 1.080841e+00 -2.634974e-03 1.161640e+00 < Transition dipole moment: 0 -> 123 -7.122016e-02 6.354144e-02 2.729785e-03 9.548444e-02 -1.810236e-01 1.615063e-01 6.938423e-03 2.426973e-01 < Transition dipole moment: 0 -> 124 1.560047e-01 3.957317e-01 -4.488559e-03 4.253953e-01 3.965245e-01 1.005850e+00 -1.140878e-02 1.081247e+00 < Transition dipole moment: 0 -> 125 8.328078e-02 2.121067e-01 -5.550248e-03 2.279381e-01 2.116787e-01 5.391216e-01 -1.410733e-02 5.793609e-01 < Transition dipole moment: 0 -> 126 -3.530794e-02 -8.957231e-02 -3.792285e-03 9.635472e-02 -8.974385e-02 -2.276702e-01 -9.639030e-03 2.449093e-01 < Transition dipole moment: 0 -> 127 -9.792614e-02 1.876496e-01 -5.959960e-04 2.116654e-01 -2.489035e-01 4.769578e-01 -1.514871e-03 5.380000e-01 < Transition dipole moment: 0 -> 128 2.701683e-01 3.156532e-02 6.585691e-03 2.720857e-01 6.866995e-01 8.023105e-02 1.673916e-02 6.915731e-01 < Transition dipole moment: 0 -> 129 5.985058e-04 2.519503e-01 4.508550e-03 2.519913e-01 1.521250e-03 6.403939e-01 1.145959e-02 6.404982e-01 < Transition dipole moment: 0 -> 130 -8.922437e-02 -2.263638e-01 5.693645e-03 2.433803e-01 -2.267858e-01 -5.753595e-01 1.447181e-02 6.186112e-01 < Transition dipole moment: 0 -> 131 1.631050e-02 4.122964e-02 2.526202e-03 4.441055e-02 4.145718e-02 1.047953e-01 6.420966e-03 1.128804e-01 < Transition dipole moment: 0 -> 132 3.659774e-01 3.412054e-02 4.710670e-03 3.675947e-01 9.302218e-01 8.672578e-02 1.197333e-02 9.343326e-01 < Transition dipole moment: 0 -> 133 -1.559857e-03 3.026674e-03 9.881598e-02 9.887463e-02 -3.964762e-03 7.693039e-03 2.511652e-01 2.513143e-01 < Transition dipole moment: 0 -> 134 9.033232e-03 -6.511938e-03 6.619662e-05 1.113593e-02 2.296019e-02 -1.655170e-02 1.682550e-04 2.830472e-02 < Transition dipole moment: 0 -> 135 1.665080e-02 4.347930e-02 -2.189057e-04 4.655906e-02 4.232213e-02 1.105134e-01 -5.564029e-04 1.183414e-01 < Transition dipole moment: 0 -> 136 -2.769733e-02 2.243205e-02 4.387119e-03 3.591081e-02 -7.039961e-02 5.701660e-02 1.115095e-02 9.127618e-02 < Transition dipole moment: 0 -> 137 1.612511e-01 4.079717e-01 -1.343334e-02 4.388886e-01 4.098594e-01 1.036961e+00 -3.414416e-02 1.115544e+00 < Transition dipole moment: 0 -> 138 5.125946e-01 -1.980582e-01 8.493142e-03 5.495929e-01 1.302886e+00 -5.034138e-01 2.158742e-02 1.396926e+00 < Transition dipole moment: 0 -> 139 7.476449e-02 -4.045855e-02 -8.423485e-04 8.501372e-02 1.900324e-01 -1.028354e-01 -2.141037e-03 2.160834e-01 < Transition dipole moment: 0 -> 140 -9.272159e-02 -2.353180e-01 5.016121e-03 2.529763e-01 -2.356748e-01 -5.981187e-01 1.274971e-02 6.430017e-01 < Transition dipole moment: 0 -> 141 -2.327182e-03 -5.677669e-03 4.153355e-04 6.150139e-03 -5.915109e-03 -1.443120e-02 1.055678e-03 1.563210e-02 < Transition dipole moment: 0 -> 142 -1.242859e-02 -3.127312e-02 1.681889e-03 3.369431e-02 -3.159033e-02 -7.948835e-02 4.274935e-03 8.564241e-02 < Transition dipole moment: 0 -> 143 -2.331010e-02 1.350342e-02 -7.574243e-04 2.694952e-02 -5.924837e-02 3.432227e-02 -1.925181e-03 6.849886e-02 < < < ********** DONE: ZINDO/S-CIS ********** < < > Error in zindo::ZindoS::DoSCF: SCF did not met convergence criterion. maxIterationsSCF=50 > > key value pairs: > backtrace: > ../src/molds(+0x2a18f) [0x55b75f34818f] > ../src/molds(+0x2a302) [0x55b75f348302] > ../src/molds(+0x1edc5) [0x55b75f33cdc5] > ../src/molds(+0xf2e3f) [0x55b75f410e3f] > ../src/molds(+0xf3628) [0x55b75f411628] > ../src/molds(+0x29292) [0x55b75f347292] > /lib/x86_64-linux-gnu/libc.so.6(__libc_start_main+0xea) [0x7fd28b186d0a] > ../src/molds(+0x2939a) [0x55b75f34739a] < >>>>> The MolDS finished normally! <<<<< > >>>>> The MolDS finished abnormally.............. <<<<< ------------------------------------------------ ---------- Test of ZINDO/CIS-singlet --------- ---------- With Davidson for the CIS --------- ------------------------------------------------ >>> CH4 <<< MPI processes: 1 MKL_NUM_THREADS:1 OMP_NUM_THREADS:1 command: ../src/molds < ch4_zindos_davidsonCIS_singlet.in > temp.dat command: diff ch4_zindos_davidsonCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < < < < ZINDO/S-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.220996e+00 -3.322525e+01 < Energy of MO: 1 occ -6.051437e-01 -1.646693e+01 < Energy of MO: 2 occ -5.917277e-01 -1.610186e+01 < Energy of MO: 3 occ -5.771259e-01 -1.570452e+01 < Energy of MO: 4 unocc 1.618239e-01 4.403489e+00 < Energy of MO: 5 unocc 2.617882e-01 7.123677e+00 < Energy of MO: 6 unocc 2.696025e-01 7.336317e+00 < Energy of MO: 7 unocc 2.760472e-01 7.511686e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -4.234455e+00 -1.152263e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 9.720724e+00 2.645165e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): 3.877069e-03 -8.426091e-03 -8.480709e-02 8.531280e-02 9.854527e-03 -2.141699e-02 -2.155582e-01 2.168435e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 3.877069e-03 -8.425151e-03 -1.788210e-01 1.790613e-01 9.854527e-03 -2.141460e-02 -4.545176e-01 4.551285e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: 3.552714e-15 -9.401387e-07 9.401387e-02 9.401387e-02 9.030099e-15 -2.389595e-06 2.389595e-01 2.389595e-01 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -8.965481e-02 < Mulliken charge(SCF): 0 1 H 1.000000e+00 2.243295e-02 < Mulliken charge(SCF): 0 2 H 1.000000e+00 1.924023e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 2.583597e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 2.214567e-02 < < ********** DONE: ZINDO/S-SCF ********** < < < ********** START: ZINDO/S-CIS ********** < ----------- START: Calculation of the CIS matrix ----------- < ----------- DONE: Calculation of the CIS matrix ----------- < < ====== START: Davidson-CIS ===== < Davidson iter=0 < < Davidson iter=1 < < Davidson iter=2 < < Davidson iter=3 < < < < Davidson for ZINDO/S-CIS met convergence criterion(^^b < < < ====== DONE: Davidson-CIS ===== < < < | i-th | e[a.u.] | e[eV] | dominant eigenvector coefficients (occ. -> vir.) | < Excitation energies: 1 5.117083e-01 1.392440e+01 9.813788e-01 (3 -> 4) < Excitation energies: 2 5.266076e-01 1.432984e+01 9.698383e-01 (2 -> 4) < Excitation energies: 3 5.406133e-01 1.471095e+01 9.567506e-01 (1 -> 4) < Excitation energies: 4 5.777354e-01 1.572111e+01 -8.398806e-01 (3 -> 6) < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total dipole moment: 0 3.877069e-03 -8.426091e-03 -8.480709e-02 8.531280e-02 9.854527e-03 -2.141699e-02 -2.155582e-01 2.168435e-01 < Total dipole moment: 1 -3.610135e-01 1.220102e-01 -5.678411e-01 6.838572e-01 -9.176049e-01 3.101190e-01 -1.443308e+00 1.738192e+00 < Total dipole moment: 2 7.518703e-01 -2.205313e-01 -7.964606e-02 7.875827e-01 1.911064e+00 -5.605347e-01 -2.024401e-01 2.001836e+00 < Total dipole moment: 3 -3.681255e-01 6.375348e-02 3.048316e-01 4.821859e-01 -9.356819e-01 1.620452e-01 7.748049e-01 1.225594e+00 < Total dipole moment: 4 -1.289029e-01 5.217222e-02 -4.014627e-01 4.248649e-01 -3.276387e-01 1.326086e-01 -1.020417e+00 1.079899e+00 < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic dipole moment: 0 3.877069e-03 -8.425151e-03 -1.788210e-01 1.790613e-01 9.854527e-03 -2.141460e-02 -4.545176e-01 4.551285e-01 < Electronic dipole moment: 1 -3.610135e-01 1.220111e-01 -6.618550e-01 7.637208e-01 -9.176049e-01 3.101214e-01 -1.682268e+00 1.941185e+00 < Electronic dipole moment: 2 7.518703e-01 -2.205303e-01 -1.736599e-01 8.025586e-01 1.911064e+00 -5.605323e-01 -4.413996e-01 2.039901e+00 < Electronic dipole moment: 3 -3.681255e-01 6.375442e-02 2.108178e-01 4.289815e-01 -9.356819e-01 1.620476e-01 5.358454e-01 1.090362e+00 < Electronic dipole moment: 4 -1.289029e-01 5.217316e-02 -4.954766e-01 5.146213e-01 -3.276387e-01 1.326110e-01 -1.259376e+00 1.308037e+00 < < | from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Transition dipole moment: 0 -> 1 -1.167033e-01 3.750904e-01 3.501770e-01 5.262474e-01 -2.966302e-01 9.533849e-01 8.900612e-01 1.337588e+00 < Transition dipole moment: 0 -> 2 5.277442e-01 1.178533e-01 -3.904887e-02 5.421514e-01 1.341392e+00 2.995534e-01 -9.925235e-02 1.378012e+00 < Transition dipole moment: 0 -> 3 4.178107e-02 -3.778504e-01 4.029615e-01 5.539806e-01 1.061969e-01 -9.604002e-01 1.024226e+00 1.408079e+00 < Transition dipole moment: 0 -> 4 1.003970e-02 1.724657e-02 4.710944e-02 5.116189e-02 2.551838e-02 4.383642e-02 1.197403e-01 1.300406e-01 < < < ********** DONE: ZINDO/S-CIS ********** < < > Error in zindo::ZindoS::DoSCF: SCF did not met convergence criterion. maxIterationsSCF=50 > > key value pairs: > backtrace: > ../src/molds(+0x2a18f) [0x55d75843918f] > ../src/molds(+0x2a302) [0x55d758439302] > ../src/molds(+0x1edc5) [0x55d75842ddc5] > ../src/molds(+0xf2e3f) [0x55d758501e3f] > ../src/molds(+0xf3628) [0x55d758502628] > ../src/molds(+0x29292) [0x55d758438292] > /lib/x86_64-linux-gnu/libc.so.6(__libc_start_main+0xea) [0x7fe8a28f6d0a] > ../src/molds(+0x2939a) [0x55d75843839a] < >>>>> The MolDS finished normally! <<<<< > >>>>> The MolDS finished abnormally.............. <<<<< MPI processes: 1 MKL_NUM_THREADS:2 OMP_NUM_THREADS:2 command: ../src/molds < ch4_zindos_davidsonCIS_singlet.in > temp.dat command: diff ch4_zindos_davidsonCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < < < < ZINDO/S-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.220996e+00 -3.322525e+01 < Energy of MO: 1 occ -6.051437e-01 -1.646693e+01 < Energy of MO: 2 occ -5.917277e-01 -1.610186e+01 < Energy of MO: 3 occ -5.771259e-01 -1.570452e+01 < Energy of MO: 4 unocc 1.618239e-01 4.403489e+00 < Energy of MO: 5 unocc 2.617882e-01 7.123677e+00 < Energy of MO: 6 unocc 2.696025e-01 7.336317e+00 < Energy of MO: 7 unocc 2.760472e-01 7.511686e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -4.234455e+00 -1.152263e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 9.720724e+00 2.645165e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): 3.877069e-03 -8.426091e-03 -8.480709e-02 8.531280e-02 9.854527e-03 -2.141699e-02 -2.155582e-01 2.168435e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 3.877069e-03 -8.425151e-03 -1.788210e-01 1.790613e-01 9.854527e-03 -2.141460e-02 -4.545176e-01 4.551285e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: 3.552714e-15 -9.401387e-07 9.401387e-02 9.401387e-02 9.030099e-15 -2.389595e-06 2.389595e-01 2.389595e-01 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -8.965481e-02 < Mulliken charge(SCF): 0 1 H 1.000000e+00 2.243295e-02 < Mulliken charge(SCF): 0 2 H 1.000000e+00 1.924023e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 2.583597e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 2.214567e-02 < < ********** DONE: ZINDO/S-SCF ********** < < < ********** START: ZINDO/S-CIS ********** < ----------- START: Calculation of the CIS matrix ----------- < ----------- DONE: Calculation of the CIS matrix ----------- < < ====== START: Davidson-CIS ===== < Davidson iter=0 < < Davidson iter=1 < < Davidson iter=2 < < Davidson iter=3 < < < < Davidson for ZINDO/S-CIS met convergence criterion(^^b < < < ====== DONE: Davidson-CIS ===== < < < | i-th | e[a.u.] | e[eV] | dominant eigenvector coefficients (occ. -> vir.) | < Excitation energies: 1 5.117083e-01 1.392440e+01 9.813788e-01 (3 -> 4) < Excitation energies: 2 5.266076e-01 1.432984e+01 9.698383e-01 (2 -> 4) < Excitation energies: 3 5.406133e-01 1.471095e+01 9.567506e-01 (1 -> 4) < Excitation energies: 4 5.777354e-01 1.572111e+01 -8.398806e-01 (3 -> 6) < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total dipole moment: 0 3.877069e-03 -8.426091e-03 -8.480709e-02 8.531280e-02 9.854527e-03 -2.141699e-02 -2.155582e-01 2.168435e-01 < Total dipole moment: 1 -3.610135e-01 1.220102e-01 -5.678411e-01 6.838572e-01 -9.176049e-01 3.101190e-01 -1.443308e+00 1.738192e+00 < Total dipole moment: 2 7.518703e-01 -2.205313e-01 -7.964606e-02 7.875827e-01 1.911064e+00 -5.605347e-01 -2.024401e-01 2.001836e+00 < Total dipole moment: 3 -3.681255e-01 6.375348e-02 3.048316e-01 4.821859e-01 -9.356819e-01 1.620452e-01 7.748049e-01 1.225594e+00 < Total dipole moment: 4 -1.289029e-01 5.217222e-02 -4.014627e-01 4.248649e-01 -3.276387e-01 1.326086e-01 -1.020417e+00 1.079899e+00 < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic dipole moment: 0 3.877069e-03 -8.425151e-03 -1.788210e-01 1.790613e-01 9.854527e-03 -2.141460e-02 -4.545176e-01 4.551285e-01 < Electronic dipole moment: 1 -3.610135e-01 1.220111e-01 -6.618550e-01 7.637208e-01 -9.176049e-01 3.101214e-01 -1.682268e+00 1.941185e+00 < Electronic dipole moment: 2 7.518703e-01 -2.205303e-01 -1.736599e-01 8.025586e-01 1.911064e+00 -5.605323e-01 -4.413996e-01 2.039901e+00 < Electronic dipole moment: 3 -3.681255e-01 6.375442e-02 2.108178e-01 4.289815e-01 -9.356819e-01 1.620476e-01 5.358454e-01 1.090362e+00 < Electronic dipole moment: 4 -1.289029e-01 5.217316e-02 -4.954766e-01 5.146213e-01 -3.276387e-01 1.326110e-01 -1.259376e+00 1.308037e+00 < < | from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Transition dipole moment: 0 -> 1 -1.167033e-01 3.750904e-01 3.501770e-01 5.262474e-01 -2.966302e-01 9.533849e-01 8.900612e-01 1.337588e+00 < Transition dipole moment: 0 -> 2 5.277442e-01 1.178533e-01 -3.904887e-02 5.421514e-01 1.341392e+00 2.995534e-01 -9.925235e-02 1.378012e+00 < Transition dipole moment: 0 -> 3 4.178107e-02 -3.778504e-01 4.029615e-01 5.539806e-01 1.061969e-01 -9.604002e-01 1.024226e+00 1.408079e+00 < Transition dipole moment: 0 -> 4 1.003970e-02 1.724657e-02 4.710944e-02 5.116189e-02 2.551838e-02 4.383642e-02 1.197403e-01 1.300406e-01 < < < ********** DONE: ZINDO/S-CIS ********** < < > Error in zindo::ZindoS::DoSCF: SCF did not met convergence criterion. maxIterationsSCF=50 > > key value pairs: > backtrace: > ../src/molds(+0x2a18f) [0x55895a47318f] > ../src/molds(+0x2a302) [0x55895a473302] > ../src/molds(+0x1edc5) [0x55895a467dc5] > ../src/molds(+0xf2e3f) [0x55895a53be3f] > ../src/molds(+0xf3628) [0x55895a53c628] > ../src/molds(+0x29292) [0x55895a472292] > /lib/x86_64-linux-gnu/libc.so.6(__libc_start_main+0xea) [0x7f65fcb46d0a] > ../src/molds(+0x2939a) [0x55895a47239a] < >>>>> The MolDS finished normally! <<<<< > >>>>> The MolDS finished abnormally.............. <<<<< MPI processes: 2 MKL_NUM_THREADS:4 OMP_NUM_THREADS:2 command: mpirun -np 2 ../src/molds ch4_zindos_davidsonCIS_singlet.in > temp.dat command: diff ch4_zindos_davidsonCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < < < < ZINDO/S-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.220996e+00 -3.322525e+01 < Energy of MO: 1 occ -6.051437e-01 -1.646693e+01 < Energy of MO: 2 occ -5.917277e-01 -1.610186e+01 < Energy of MO: 3 occ -5.771259e-01 -1.570452e+01 < Energy of MO: 4 unocc 1.618239e-01 4.403489e+00 < Energy of MO: 5 unocc 2.617882e-01 7.123677e+00 < Energy of MO: 6 unocc 2.696025e-01 7.336317e+00 < Energy of MO: 7 unocc 2.760472e-01 7.511686e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -4.234455e+00 -1.152263e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 9.720724e+00 2.645165e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): 3.877069e-03 -8.426091e-03 -8.480709e-02 8.531280e-02 9.854527e-03 -2.141699e-02 -2.155582e-01 2.168435e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 3.877069e-03 -8.425151e-03 -1.788210e-01 1.790613e-01 9.854527e-03 -2.141460e-02 -4.545176e-01 4.551285e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: 3.552714e-15 -9.401387e-07 9.401387e-02 9.401387e-02 9.030099e-15 -2.389595e-06 2.389595e-01 2.389595e-01 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -8.965481e-02 < Mulliken charge(SCF): 0 1 H 1.000000e+00 2.243295e-02 < Mulliken charge(SCF): 0 2 H 1.000000e+00 1.924023e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 2.583597e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 2.214567e-02 < < ********** DONE: ZINDO/S-SCF ********** < < < ********** START: ZINDO/S-CIS ********** < ----------- START: Calculation of the CIS matrix ----------- < ----------- DONE: Calculation of the CIS matrix ----------- < < ====== START: Davidson-CIS ===== < Davidson iter=0 < < Davidson iter=1 < < Davidson iter=2 < < Davidson iter=3 < < < < Davidson for ZINDO/S-CIS met convergence criterion(^^b < < < ====== DONE: Davidson-CIS ===== < < < | i-th | e[a.u.] | e[eV] | dominant eigenvector coefficients (occ. -> vir.) | < Excitation energies: 1 5.117083e-01 1.392440e+01 9.813788e-01 (3 -> 4) < Excitation energies: 2 5.266076e-01 1.432984e+01 9.698383e-01 (2 -> 4) < Excitation energies: 3 5.406133e-01 1.471095e+01 9.567506e-01 (1 -> 4) < Excitation energies: 4 5.777354e-01 1.572111e+01 -8.398806e-01 (3 -> 6) < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total dipole moment: 0 3.877069e-03 -8.426091e-03 -8.480709e-02 8.531280e-02 9.854527e-03 -2.141699e-02 -2.155582e-01 2.168435e-01 < Total dipole moment: 1 -3.610135e-01 1.220102e-01 -5.678411e-01 6.838572e-01 -9.176049e-01 3.101190e-01 -1.443308e+00 1.738192e+00 < Total dipole moment: 2 7.518703e-01 -2.205313e-01 -7.964606e-02 7.875827e-01 1.911064e+00 -5.605347e-01 -2.024401e-01 2.001836e+00 < Total dipole moment: 3 -3.681255e-01 6.375348e-02 3.048316e-01 4.821859e-01 -9.356819e-01 1.620452e-01 7.748049e-01 1.225594e+00 < Total dipole moment: 4 -1.289029e-01 5.217222e-02 -4.014627e-01 4.248649e-01 -3.276387e-01 1.326086e-01 -1.020417e+00 1.079899e+00 < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic dipole moment: 0 3.877069e-03 -8.425151e-03 -1.788210e-01 1.790613e-01 9.854527e-03 -2.141460e-02 -4.545176e-01 4.551285e-01 < Electronic dipole moment: 1 -3.610135e-01 1.220111e-01 -6.618550e-01 7.637208e-01 -9.176049e-01 3.101214e-01 -1.682268e+00 1.941185e+00 < Electronic dipole moment: 2 7.518703e-01 -2.205303e-01 -1.736599e-01 8.025586e-01 1.911064e+00 -5.605323e-01 -4.413996e-01 2.039901e+00 < Electronic dipole moment: 3 -3.681255e-01 6.375442e-02 2.108178e-01 4.289815e-01 -9.356819e-01 1.620476e-01 5.358454e-01 1.090362e+00 < Electronic dipole moment: 4 -1.289029e-01 5.217316e-02 -4.954766e-01 5.146213e-01 -3.276387e-01 1.326110e-01 -1.259376e+00 1.308037e+00 < < | from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Transition dipole moment: 0 -> 1 -1.167033e-01 3.750904e-01 3.501770e-01 5.262474e-01 -2.966302e-01 9.533849e-01 8.900612e-01 1.337588e+00 < Transition dipole moment: 0 -> 2 5.277442e-01 1.178533e-01 -3.904887e-02 5.421514e-01 1.341392e+00 2.995534e-01 -9.925235e-02 1.378012e+00 < Transition dipole moment: 0 -> 3 4.178107e-02 -3.778504e-01 4.029615e-01 5.539806e-01 1.061969e-01 -9.604002e-01 1.024226e+00 1.408079e+00 < Transition dipole moment: 0 -> 4 1.003970e-02 1.724657e-02 4.710944e-02 5.116189e-02 2.551838e-02 4.383642e-02 1.197403e-01 1.300406e-01 < < < ********** DONE: ZINDO/S-CIS ********** < < > Error in zindo::ZindoS::DoSCF: SCF did not met convergence criterion. maxIterationsSCF=50 > > key value pairs: > backtrace: > ../src/molds(+0x2a18f) [0x55ae6586218f] > ../src/molds(+0x2a302) [0x55ae65862302] > ../src/molds(+0x1edc5) [0x55ae65856dc5] > ../src/molds(+0xf2e3f) [0x55ae6592ae3f] > ../src/molds(+0xf3628) [0x55ae6592b628] > ../src/molds(+0x29292) [0x55ae65861292] > /lib/x86_64-linux-gnu/libc.so.6(__libc_start_main+0xea) [0x7fd7f4e2ed0a] > ../src/molds(+0x2939a) [0x55ae6586139a] < >>>>> The MolDS finished normally! <<<<< > >>>>> The MolDS finished abnormally.............. <<<<< >>> C2H6 <<< MPI processes: 1 MKL_NUM_THREADS:1 OMP_NUM_THREADS:1 command: ../src/molds < c2h6_zindos_davidsonCIS_singlet.in > temp.dat command: diff c2h6_zindos_davidsonCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < Energy of MO: 0 occ -1.391346e+00 -3.786076e+01 < Energy of MO: 1 occ -9.531654e-01 -2.593716e+01 < Energy of MO: 2 occ -6.906617e-01 -1.879401e+01 < Energy of MO: 3 occ -6.837851e-01 -1.860689e+01 < Energy of MO: 4 occ -5.644350e-01 -1.535918e+01 < Energy of MO: 5 occ -4.972510e-01 -1.353100e+01 < Energy of MO: 6 occ -4.889483e-01 -1.330507e+01 < Energy of MO: 7 unocc 1.401040e-01 3.812454e+00 < Energy of MO: 8 unocc 1.649796e-01 4.489360e+00 < Energy of MO: 9 unocc 2.515771e-01 6.845815e+00 < Energy of MO: 10 unocc 2.568032e-01 6.988027e+00 < Energy of MO: 11 unocc 2.621120e-01 7.132488e+00 < Energy of MO: 12 unocc 2.639601e-01 7.182778e+00 < Energy of MO: 13 unocc 3.422138e-01 9.312185e+00 > Energy of MO: 0 occ -3.405265e+00 -9.266272e+01 > Energy of MO: 1 occ -2.918231e+00 -7.940974e+01 > Energy of MO: 2 occ -2.788078e+00 -7.586807e+01 > Energy of MO: 3 occ -2.783632e+00 -7.574708e+01 > Energy of MO: 4 occ -2.561160e+00 -6.969326e+01 > Energy of MO: 5 occ -2.295700e+00 -6.246968e+01 > Energy of MO: 6 occ -2.288979e+00 -6.228680e+01 > Energy of MO: 7 unocc -2.089608e+00 -5.686158e+01 > Energy of MO: 8 unocc -1.994820e+00 -5.428225e+01 > Energy of MO: 9 unocc -1.993998e+00 -5.425988e+01 > Energy of MO: 10 unocc -1.819395e+00 -4.950866e+01 > Energy of MO: 11 unocc -1.663471e+00 -4.526571e+01 > Energy of MO: 12 unocc -1.643714e+00 -4.472808e+01 > Energy of MO: 13 unocc -1.633562e+00 -4.445184e+01 < Electronic energy(SCF): -5.340728e+00 -1.453298e+02 > Electronic energy(SCF): 1.260638e+01 3.430399e+02 < Total Dipole moment(SCF): 1.297759e-01 -2.690253e-02 -9.171420e-03 1.328520e-01 3.298575e-01 -6.837943e-02 -2.331143e-02 3.376761e-01 > Total Dipole moment(SCF): 6.897991e+00 -1.585790e-01 7.604333e-04 6.899814e+00 1.753295e+01 -4.030676e-01 1.932829e-03 1.753758e+01 < Electronic Dipole moment(SCF): 1.574628e-01 -1.556695e-02 4.972981e-03 1.583086e-01 4.002306e-01 -3.956724e-02 1.264006e-02 4.023803e-01 > Electronic Dipole moment(SCF): 6.925678e+00 -1.472434e-01 1.490483e-02 6.927259e+00 1.760332e+01 -3.742554e-01 3.788432e-02 1.760734e+01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -5.161257e-02 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -5.271057e-02 < Mulliken charge(SCF): 0 2 H 1.000000e+00 2.326262e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 1.219337e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 1.486492e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 1.578904e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 1.599962e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 2.221356e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -5.377461e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.795260e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 > > Davidson iter=9 > Dimension of the expansion vectors reaches to the dimension of the CIS-matrix. > Hence, we go to the Direct-CIS. < Davidson for ZINDO/S-CIS met convergence criterion(^^b > ====== DONE: Davidson-CIS ===== < ====== DONE: Davidson-CIS ===== > ====== START: Direct-CIS ===== > > ====== DONE: Direct-CIS ===== < Excitation energies: 1 4.277634e-01 1.164013e+01 9.852585e-01 (6 -> 7) < Excitation energies: 2 4.355293e-01 1.185145e+01 9.851348e-01 (5 -> 7) < Excitation energies: 3 4.503799e-01 1.225556e+01 9.815653e-01 (6 -> 8) < Excitation energies: 4 4.569359e-01 1.243396e+01 9.782131e-01 (5 -> 8) < Excitation energies: 5 4.987458e-01 1.357167e+01 9.919584e-01 (4 -> 7) > Excitation energies: 1 1.402671e-01 3.816893e+00 9.666273e-01 (6 -> 7) > Excitation energies: 2 1.478802e-01 4.024057e+00 2.938246e-02 (6 -> 7) > Excitation energies: 3 2.658137e-01 7.233218e+00 9.964902e-01 (6 -> 9) > Excitation energies: 4 2.683389e-01 7.301931e+00 9.373261e-01 (6 -> 8) > Excitation energies: 5 2.734487e-01 7.440977e+00 1.912465e-02 (6 -> 8) < Total dipole moment: 0 1.297759e-01 -2.690253e-02 -9.171420e-03 1.328520e-01 3.298575e-01 -6.837943e-02 -2.331143e-02 3.376761e-01 < Total dipole moment: 1 2.284667e-01 -1.880364e-02 2.598888e-03 2.292539e-01 5.807045e-01 -4.779410e-02 6.605715e-03 5.827054e-01 < Total dipole moment: 2 1.431312e-01 -2.948127e-02 -9.066663e-03 1.464168e-01 3.638033e-01 -7.493394e-02 -2.304516e-02 3.721545e-01 < Total dipole moment: 3 2.568917e-01 -1.933034e-02 7.555769e-04 2.576191e-01 6.529538e-01 -4.913284e-02 1.920485e-03 6.548025e-01 < Total dipole moment: 4 1.750002e-01 -2.960191e-02 -1.074272e-02 1.778110e-01 4.448061e-01 -7.524056e-02 -2.730527e-02 4.519505e-01 < Total dipole moment: 5 2.009901e-01 -4.246791e-02 -1.903393e-02 2.063076e-01 5.108661e-01 -1.079427e-01 -4.837942e-02 5.243818e-01 > Total dipole moment: 0 6.897991e+00 -1.585790e-01 7.604333e-04 6.899814e+00 1.753295e+01 -4.030676e-01 1.932829e-03 1.753758e+01 > Total dipole moment: 1 8.211064e+00 -1.853922e-01 9.394598e-03 8.213162e+00 2.087045e+01 -4.712201e-01 2.387869e-02 2.087578e+01 > Total dipole moment: 2 6.899205e+00 -1.586037e-01 7.684115e-04 6.901027e+00 1.753603e+01 -4.031306e-01 1.953108e-03 1.754067e+01 > Total dipole moment: 3 8.121659e+00 -1.739176e-01 6.142819e-03 8.123524e+00 2.064320e+01 -4.420546e-01 1.561349e-02 2.064794e+01 > Total dipole moment: 4 7.983592e+00 -1.830273e-01 7.522027e-03 7.985693e+00 2.029227e+01 -4.652090e-01 1.911909e-02 2.029761e+01 > Total dipole moment: 5 6.898750e+00 -1.585930e-01 7.645952e-04 6.900573e+00 1.753488e+01 -4.031033e-01 1.943408e-03 1.753951e+01 < Electronic dipole moment: 0 1.574628e-01 -1.556695e-02 4.972981e-03 1.583086e-01 4.002306e-01 -3.956724e-02 1.264006e-02 4.023803e-01 < Electronic dipole moment: 1 2.561536e-01 -7.468056e-03 1.674329e-02 2.568088e-01 6.510776e-01 -1.898191e-02 4.255720e-02 6.527430e-01 < Electronic dipole moment: 2 1.708181e-01 -1.814569e-02 5.077739e-03 1.718542e-01 4.341764e-01 -4.612175e-02 1.290633e-02 4.368099e-01 < Electronic dipole moment: 3 2.845786e-01 -7.994758e-03 1.489998e-02 2.850806e-01 7.233269e-01 -2.032065e-02 3.787197e-02 7.246027e-01 < Electronic dipole moment: 4 2.026871e-01 -1.826633e-02 3.401684e-03 2.035369e-01 5.151793e-01 -4.642838e-02 8.646220e-03 5.173394e-01 < Electronic dipole moment: 5 2.286770e-01 -3.113232e-02 -4.889525e-03 2.308383e-01 5.812392e-01 -7.913049e-02 -1.242793e-02 5.867325e-01 > Electronic dipole moment: 0 6.925678e+00 -1.472434e-01 1.490483e-02 6.927259e+00 1.760332e+01 -3.742554e-01 3.788432e-02 1.760734e+01 > Electronic dipole moment: 1 8.238751e+00 -1.740566e-01 2.353900e-02 8.240623e+00 2.094082e+01 -4.424079e-01 5.983018e-02 2.094558e+01 > Electronic dipole moment: 2 6.926891e+00 -1.472682e-01 1.491281e-02 6.928473e+00 1.760641e+01 -3.743184e-01 3.790460e-02 1.761042e+01 > Electronic dipole moment: 3 8.149346e+00 -1.625820e-01 2.028722e-02 8.150993e+00 2.071358e+01 -4.132424e-01 5.156498e-02 2.071776e+01 > Electronic dipole moment: 4 8.011278e+00 -1.716917e-01 2.166643e-02 8.013147e+00 2.036264e+01 -4.363969e-01 5.507058e-02 2.036739e+01 > Electronic dipole moment: 5 6.926437e+00 -1.472574e-01 1.490900e-02 6.928018e+00 1.760525e+01 -3.742911e-01 3.789490e-02 1.760927e+01 < Transition dipole moment: 0 -> 1 1.816001e-02 2.201282e-02 6.006690e-01 6.013465e-01 4.615815e-02 5.595101e-02 1.526749e+00 1.528471e+00 < Transition dipole moment: 0 -> 2 7.633298e-02 6.006534e-01 -1.887069e-02 6.057783e-01 1.940191e-01 1.526709e+00 -4.796452e-02 1.539735e+00 < Transition dipole moment: 0 -> 3 -4.760346e-03 -9.783701e-03 1.725742e-03 1.101635e-02 -1.209960e-02 -2.486769e-02 4.386399e-03 2.800076e-02 < Transition dipole moment: 0 -> 4 -1.355931e-03 3.713558e-02 -9.550636e-03 3.836802e-02 -3.446432e-03 9.438925e-02 -2.427530e-02 9.752179e-02 < Transition dipole moment: 0 -> 5 7.519031e-01 -6.411531e-02 -6.697207e-03 7.546614e-01 1.911147e+00 -1.629649e-01 -1.702261e-02 1.918158e+00 < Transition dipole moment: 1 -> 2 7.490629e-04 6.052755e-05 1.267105e-04 7.621118e-04 1.903928e-03 1.538457e-04 3.220661e-04 1.937095e-03 < Transition dipole moment: 1 -> 3 1.064108e-02 1.248118e-03 1.132460e-04 1.071462e-02 2.704692e-02 3.172400e-03 2.878427e-04 2.723386e-02 < Transition dipole moment: 1 -> 4 8.775521e-04 -2.514786e-05 3.522386e-05 8.786187e-04 2.230515e-03 -6.391949e-05 8.953014e-05 2.233226e-03 < Transition dipole moment: 1 -> 5 -6.146261e-04 -9.069939e-05 -3.638265e-05 6.223466e-04 -1.562224e-03 -2.305349e-04 -9.247550e-05 1.581848e-03 < Transition dipole moment: 2 -> 3 9.023742e-05 1.726121e-04 2.839335e-05 1.968348e-04 2.293607e-04 4.387364e-04 7.216870e-05 5.003042e-04 < Transition dipole moment: 2 -> 4 1.115577e-02 1.306879e-03 1.021263e-04 1.123252e-02 2.835514e-02 3.321755e-03 2.595793e-04 2.855022e-02 < Transition dipole moment: 2 -> 5 -1.687579e-03 -8.632921e-05 -1.786755e-04 1.699206e-03 -4.289398e-03 -2.194270e-04 -4.541479e-04 4.318951e-03 < Transition dipole moment: 3 -> 4 2.342651e-03 2.314123e-04 3.784872e-04 2.384285e-03 5.954426e-03 5.881914e-04 9.620188e-04 6.060250e-03 < Transition dipole moment: 3 -> 5 -4.960806e-04 -1.399819e-04 -5.797919e-05 5.187027e-04 -1.260911e-03 -3.557987e-04 -1.473684e-04 1.318411e-03 < Transition dipole moment: 4 -> 5 -3.154455e-04 2.430731e-04 -5.979798e-05 4.026986e-04 -8.017826e-04 6.178304e-04 -1.519913e-04 1.023558e-03 > Transition dipole moment: 0 -> 1 -1.068793e-03 3.739911e-04 6.905418e-03 6.997641e-03 -2.716602e-03 9.505907e-04 1.755182e-02 1.778623e-02 > Transition dipole moment: 0 -> 2 2.999788e-06 1.007676e-05 2.092481e-04 2.095121e-04 7.624702e-06 2.561256e-05 5.318557e-04 5.325267e-04 > Transition dipole moment: 0 -> 3 -3.057853e-02 -4.686898e-03 6.229789e-03 3.155668e-02 -7.772290e-02 -1.191291e-02 1.583455e-02 8.020909e-02 > Transition dipole moment: 0 -> 4 -1.356782e-01 4.650784e-03 1.929917e-03 1.357716e-01 -3.448598e-01 1.182112e-02 4.905361e-03 3.450972e-01 > Transition dipole moment: 0 -> 5 -2.159529e-03 1.945418e-04 2.836794e-04 2.186752e-03 -5.488975e-03 4.944761e-04 7.210412e-04 5.558170e-03 > Transition dipole moment: 1 -> 2 3.991333e-02 -8.150393e-04 2.624517e-04 3.992251e-02 1.014496e-01 -2.071624e-03 6.670859e-04 1.014729e-01 > Transition dipole moment: 1 -> 3 -1.372927e-02 2.803548e-04 -9.027736e-05 1.373243e-02 -3.489633e-02 7.125909e-04 -2.294622e-04 3.490436e-02 > Transition dipole moment: 1 -> 4 4.531617e-03 -9.253665e-05 2.979783e-05 4.532660e-03 1.151822e-02 -2.352047e-04 7.573855e-05 1.152087e-02 > Transition dipole moment: 1 -> 5 -3.259011e-04 6.654974e-06 -2.142976e-06 3.259760e-04 -8.283580e-04 1.691526e-05 -5.446902e-06 8.285486e-04 > Transition dipole moment: 2 -> 3 -4.053688e-04 8.252392e-06 -2.669630e-06 4.054616e-04 -1.030345e-03 2.097549e-05 -6.785524e-06 1.030581e-03 > Transition dipole moment: 2 -> 4 -1.488074e-04 3.645715e-06 -8.799800e-07 1.488546e-04 -3.782307e-04 9.266485e-06 -2.236686e-06 3.783508e-04 > Transition dipole moment: 2 -> 5 -1.575307e-05 3.340668e-07 -1.015750e-07 1.575694e-05 -4.004031e-05 8.491132e-07 -2.581780e-07 4.005014e-05 > Transition dipole moment: 3 -> 4 3.745545e-03 4.065940e-04 -6.667749e-05 3.768139e-03 9.520228e-03 1.033459e-03 -1.694773e-04 9.577657e-03 > Transition dipole moment: 3 -> 5 -2.030381e-02 2.633931e-04 -9.093177e-05 2.030572e-02 -5.160714e-02 6.694787e-04 -2.311255e-04 5.161200e-02 > Transition dipole moment: 4 -> 5 2.132968e-02 -4.885057e-04 1.343524e-04 2.133570e-02 5.421465e-02 -1.241658e-03 3.414898e-04 5.422994e-02 < Ef and Eb: 1 6.346313e-01 1.726933e+01 -2.068679e-01 -5.629206e+00 < Ef and Eb: 2 6.429402e-01 1.749543e+01 -2.074109e-01 -5.643983e+00 < Ef and Eb: 3 6.599643e-01 1.795869e+01 -2.095844e-01 -5.703128e+00 < Ef and Eb: 4 6.686694e-01 1.819557e+01 -2.117335e-01 -5.761608e+00 < Ef and Eb: 5 7.082087e-01 1.927150e+01 -2.094630e-01 -5.699823e+00 > Ef and Eb: 1 1.862862e-01 5.069147e+00 -4.601911e-02 -1.252254e+00 > Ef and Eb: 2 1.721411e-04 4.684236e-03 1.477081e-01 4.019373e+00 > Ef and Eb: 3 2.933847e-01 7.983468e+00 -2.757095e-02 -7.502498e-01 > Ef and Eb: 4 2.589223e-01 7.045691e+00 9.416582e-03 2.562403e-01 > Ef and Eb: 5 1.818109e-04 4.947367e-03 2.732669e-01 7.436029e+00 MPI processes: 1 MKL_NUM_THREADS:2 OMP_NUM_THREADS:2 command: ../src/molds < c2h6_zindos_davidsonCIS_singlet.in > temp.dat command: diff c2h6_zindos_davidsonCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < Energy of MO: 0 occ -1.391346e+00 -3.786076e+01 < Energy of MO: 1 occ -9.531654e-01 -2.593716e+01 < Energy of MO: 2 occ -6.906617e-01 -1.879401e+01 < Energy of MO: 3 occ -6.837851e-01 -1.860689e+01 < Energy of MO: 4 occ -5.644350e-01 -1.535918e+01 < Energy of MO: 5 occ -4.972510e-01 -1.353100e+01 < Energy of MO: 6 occ -4.889483e-01 -1.330507e+01 < Energy of MO: 7 unocc 1.401040e-01 3.812454e+00 < Energy of MO: 8 unocc 1.649796e-01 4.489360e+00 < Energy of MO: 9 unocc 2.515771e-01 6.845815e+00 < Energy of MO: 10 unocc 2.568032e-01 6.988027e+00 < Energy of MO: 11 unocc 2.621120e-01 7.132488e+00 < Energy of MO: 12 unocc 2.639601e-01 7.182778e+00 < Energy of MO: 13 unocc 3.422138e-01 9.312185e+00 > Energy of MO: 0 occ -3.405265e+00 -9.266272e+01 > Energy of MO: 1 occ -2.918231e+00 -7.940974e+01 > Energy of MO: 2 occ -2.788078e+00 -7.586807e+01 > Energy of MO: 3 occ -2.783632e+00 -7.574708e+01 > Energy of MO: 4 occ -2.561160e+00 -6.969326e+01 > Energy of MO: 5 occ -2.295700e+00 -6.246968e+01 > Energy of MO: 6 occ -2.288979e+00 -6.228680e+01 > Energy of MO: 7 unocc -2.089608e+00 -5.686158e+01 > Energy of MO: 8 unocc -1.994820e+00 -5.428225e+01 > Energy of MO: 9 unocc -1.993998e+00 -5.425988e+01 > Energy of MO: 10 unocc -1.819395e+00 -4.950866e+01 > Energy of MO: 11 unocc -1.663471e+00 -4.526571e+01 > Energy of MO: 12 unocc -1.643714e+00 -4.472808e+01 > Energy of MO: 13 unocc -1.633562e+00 -4.445184e+01 < Electronic energy(SCF): -5.340728e+00 -1.453298e+02 > Electronic energy(SCF): 1.260638e+01 3.430399e+02 < Total Dipole moment(SCF): 1.297759e-01 -2.690253e-02 -9.171420e-03 1.328520e-01 3.298575e-01 -6.837943e-02 -2.331143e-02 3.376761e-01 > Total Dipole moment(SCF): 6.897991e+00 -1.585790e-01 7.604333e-04 6.899814e+00 1.753295e+01 -4.030676e-01 1.932829e-03 1.753758e+01 < Electronic Dipole moment(SCF): 1.574628e-01 -1.556695e-02 4.972981e-03 1.583086e-01 4.002306e-01 -3.956724e-02 1.264006e-02 4.023803e-01 > Electronic Dipole moment(SCF): 6.925678e+00 -1.472434e-01 1.490483e-02 6.927259e+00 1.760332e+01 -3.742554e-01 3.788432e-02 1.760734e+01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -5.161257e-02 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -5.271057e-02 < Mulliken charge(SCF): 0 2 H 1.000000e+00 2.326262e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 1.219337e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 1.486492e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 1.578904e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 1.599962e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 2.221356e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -5.377461e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.795260e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 > > Davidson iter=9 > > Davidson iter=10 > Dimension of the expansion vectors reaches to the dimension of the CIS-matrix. > Hence, we go to the Direct-CIS. > ====== DONE: Davidson-CIS ===== < Davidson for ZINDO/S-CIS met convergence criterion(^^b > ====== START: Direct-CIS ===== < ====== DONE: Davidson-CIS ===== > ====== DONE: Direct-CIS ===== < Excitation energies: 1 4.277634e-01 1.164013e+01 9.852585e-01 (6 -> 7) < Excitation energies: 2 4.355293e-01 1.185145e+01 9.851348e-01 (5 -> 7) < Excitation energies: 3 4.503799e-01 1.225556e+01 9.815653e-01 (6 -> 8) < Excitation energies: 4 4.569359e-01 1.243396e+01 9.782131e-01 (5 -> 8) < Excitation energies: 5 4.987458e-01 1.357167e+01 9.919584e-01 (4 -> 7) > Excitation energies: 1 1.402671e-01 3.816893e+00 9.666273e-01 (6 -> 7) > Excitation energies: 2 1.478802e-01 4.024057e+00 2.938246e-02 (6 -> 7) > Excitation energies: 3 2.658137e-01 7.233218e+00 9.964902e-01 (6 -> 9) > Excitation energies: 4 2.683389e-01 7.301931e+00 9.373261e-01 (6 -> 8) > Excitation energies: 5 2.734487e-01 7.440977e+00 1.912465e-02 (6 -> 8) < Total dipole moment: 0 1.297759e-01 -2.690253e-02 -9.171420e-03 1.328520e-01 3.298575e-01 -6.837943e-02 -2.331143e-02 3.376761e-01 < Total dipole moment: 1 2.284667e-01 -1.880364e-02 2.598888e-03 2.292539e-01 5.807045e-01 -4.779410e-02 6.605715e-03 5.827054e-01 < Total dipole moment: 2 1.431312e-01 -2.948127e-02 -9.066663e-03 1.464168e-01 3.638033e-01 -7.493394e-02 -2.304516e-02 3.721545e-01 < Total dipole moment: 3 2.568917e-01 -1.933034e-02 7.555769e-04 2.576191e-01 6.529538e-01 -4.913284e-02 1.920485e-03 6.548025e-01 < Total dipole moment: 4 1.750002e-01 -2.960191e-02 -1.074272e-02 1.778110e-01 4.448061e-01 -7.524056e-02 -2.730527e-02 4.519505e-01 < Total dipole moment: 5 2.009901e-01 -4.246791e-02 -1.903393e-02 2.063076e-01 5.108661e-01 -1.079427e-01 -4.837942e-02 5.243818e-01 > Total dipole moment: 0 6.897991e+00 -1.585790e-01 7.604333e-04 6.899814e+00 1.753295e+01 -4.030676e-01 1.932829e-03 1.753758e+01 > Total dipole moment: 1 8.211064e+00 -1.853922e-01 9.394598e-03 8.213162e+00 2.087045e+01 -4.712201e-01 2.387869e-02 2.087578e+01 > Total dipole moment: 2 6.899205e+00 -1.586037e-01 7.684115e-04 6.901027e+00 1.753603e+01 -4.031306e-01 1.953108e-03 1.754067e+01 > Total dipole moment: 3 8.121659e+00 -1.739176e-01 6.142819e-03 8.123524e+00 2.064320e+01 -4.420546e-01 1.561349e-02 2.064794e+01 > Total dipole moment: 4 7.983592e+00 -1.830273e-01 7.522027e-03 7.985693e+00 2.029227e+01 -4.652090e-01 1.911909e-02 2.029761e+01 > Total dipole moment: 5 6.898750e+00 -1.585930e-01 7.645952e-04 6.900573e+00 1.753488e+01 -4.031033e-01 1.943408e-03 1.753951e+01 < Electronic dipole moment: 0 1.574628e-01 -1.556695e-02 4.972981e-03 1.583086e-01 4.002306e-01 -3.956724e-02 1.264006e-02 4.023803e-01 < Electronic dipole moment: 1 2.561536e-01 -7.468056e-03 1.674329e-02 2.568088e-01 6.510776e-01 -1.898191e-02 4.255720e-02 6.527430e-01 < Electronic dipole moment: 2 1.708181e-01 -1.814569e-02 5.077739e-03 1.718542e-01 4.341764e-01 -4.612175e-02 1.290633e-02 4.368099e-01 < Electronic dipole moment: 3 2.845786e-01 -7.994758e-03 1.489998e-02 2.850806e-01 7.233269e-01 -2.032065e-02 3.787197e-02 7.246027e-01 < Electronic dipole moment: 4 2.026871e-01 -1.826633e-02 3.401684e-03 2.035369e-01 5.151793e-01 -4.642838e-02 8.646220e-03 5.173394e-01 < Electronic dipole moment: 5 2.286770e-01 -3.113232e-02 -4.889525e-03 2.308383e-01 5.812392e-01 -7.913049e-02 -1.242793e-02 5.867325e-01 > Electronic dipole moment: 0 6.925678e+00 -1.472434e-01 1.490483e-02 6.927259e+00 1.760332e+01 -3.742554e-01 3.788432e-02 1.760734e+01 > Electronic dipole moment: 1 8.238751e+00 -1.740566e-01 2.353900e-02 8.240623e+00 2.094082e+01 -4.424079e-01 5.983018e-02 2.094558e+01 > Electronic dipole moment: 2 6.926891e+00 -1.472682e-01 1.491281e-02 6.928473e+00 1.760641e+01 -3.743184e-01 3.790460e-02 1.761042e+01 > Electronic dipole moment: 3 8.149346e+00 -1.625820e-01 2.028722e-02 8.150993e+00 2.071358e+01 -4.132424e-01 5.156498e-02 2.071776e+01 > Electronic dipole moment: 4 8.011278e+00 -1.716917e-01 2.166643e-02 8.013147e+00 2.036264e+01 -4.363969e-01 5.507058e-02 2.036739e+01 > Electronic dipole moment: 5 6.926437e+00 -1.472574e-01 1.490900e-02 6.928018e+00 1.760525e+01 -3.742911e-01 3.789490e-02 1.760927e+01 < Transition dipole moment: 0 -> 1 1.816001e-02 2.201282e-02 6.006690e-01 6.013465e-01 4.615815e-02 5.595101e-02 1.526749e+00 1.528471e+00 < Transition dipole moment: 0 -> 2 7.633298e-02 6.006534e-01 -1.887069e-02 6.057783e-01 1.940191e-01 1.526709e+00 -4.796452e-02 1.539735e+00 < Transition dipole moment: 0 -> 3 -4.760346e-03 -9.783701e-03 1.725742e-03 1.101635e-02 -1.209960e-02 -2.486769e-02 4.386399e-03 2.800076e-02 < Transition dipole moment: 0 -> 4 -1.355931e-03 3.713558e-02 -9.550636e-03 3.836802e-02 -3.446432e-03 9.438925e-02 -2.427530e-02 9.752179e-02 < Transition dipole moment: 0 -> 5 7.519031e-01 -6.411531e-02 -6.697207e-03 7.546614e-01 1.911147e+00 -1.629649e-01 -1.702261e-02 1.918158e+00 < Transition dipole moment: 1 -> 2 7.490629e-04 6.052755e-05 1.267105e-04 7.621118e-04 1.903928e-03 1.538457e-04 3.220661e-04 1.937095e-03 < Transition dipole moment: 1 -> 3 1.064108e-02 1.248118e-03 1.132460e-04 1.071462e-02 2.704692e-02 3.172400e-03 2.878427e-04 2.723386e-02 < Transition dipole moment: 1 -> 4 8.775521e-04 -2.514786e-05 3.522386e-05 8.786187e-04 2.230515e-03 -6.391949e-05 8.953014e-05 2.233226e-03 < Transition dipole moment: 1 -> 5 -6.146261e-04 -9.069939e-05 -3.638265e-05 6.223466e-04 -1.562224e-03 -2.305349e-04 -9.247550e-05 1.581848e-03 < Transition dipole moment: 2 -> 3 9.023742e-05 1.726121e-04 2.839335e-05 1.968348e-04 2.293607e-04 4.387364e-04 7.216870e-05 5.003042e-04 < Transition dipole moment: 2 -> 4 1.115577e-02 1.306879e-03 1.021263e-04 1.123252e-02 2.835514e-02 3.321755e-03 2.595793e-04 2.855022e-02 < Transition dipole moment: 2 -> 5 -1.687579e-03 -8.632921e-05 -1.786755e-04 1.699206e-03 -4.289398e-03 -2.194270e-04 -4.541479e-04 4.318951e-03 < Transition dipole moment: 3 -> 4 2.342651e-03 2.314123e-04 3.784872e-04 2.384285e-03 5.954426e-03 5.881914e-04 9.620188e-04 6.060250e-03 < Transition dipole moment: 3 -> 5 -4.960806e-04 -1.399819e-04 -5.797919e-05 5.187027e-04 -1.260911e-03 -3.557987e-04 -1.473684e-04 1.318411e-03 < Transition dipole moment: 4 -> 5 -3.154455e-04 2.430731e-04 -5.979798e-05 4.026986e-04 -8.017826e-04 6.178304e-04 -1.519913e-04 1.023558e-03 > Transition dipole moment: 0 -> 1 -1.068793e-03 3.739911e-04 6.905418e-03 6.997641e-03 -2.716602e-03 9.505907e-04 1.755182e-02 1.778623e-02 > Transition dipole moment: 0 -> 2 2.999788e-06 1.007676e-05 2.092481e-04 2.095121e-04 7.624702e-06 2.561256e-05 5.318557e-04 5.325267e-04 > Transition dipole moment: 0 -> 3 -3.057853e-02 -4.686898e-03 6.229789e-03 3.155668e-02 -7.772290e-02 -1.191291e-02 1.583455e-02 8.020909e-02 > Transition dipole moment: 0 -> 4 -1.356782e-01 4.650784e-03 1.929917e-03 1.357716e-01 -3.448598e-01 1.182112e-02 4.905361e-03 3.450972e-01 > Transition dipole moment: 0 -> 5 -2.159529e-03 1.945418e-04 2.836794e-04 2.186752e-03 -5.488975e-03 4.944761e-04 7.210412e-04 5.558170e-03 > Transition dipole moment: 1 -> 2 3.991333e-02 -8.150393e-04 2.624517e-04 3.992251e-02 1.014496e-01 -2.071624e-03 6.670859e-04 1.014729e-01 > Transition dipole moment: 1 -> 3 -1.372927e-02 2.803548e-04 -9.027736e-05 1.373243e-02 -3.489633e-02 7.125909e-04 -2.294622e-04 3.490436e-02 > Transition dipole moment: 1 -> 4 4.531617e-03 -9.253665e-05 2.979783e-05 4.532660e-03 1.151822e-02 -2.352047e-04 7.573855e-05 1.152087e-02 > Transition dipole moment: 1 -> 5 -3.259011e-04 6.654974e-06 -2.142976e-06 3.259760e-04 -8.283580e-04 1.691526e-05 -5.446902e-06 8.285486e-04 > Transition dipole moment: 2 -> 3 -4.053688e-04 8.252392e-06 -2.669630e-06 4.054616e-04 -1.030345e-03 2.097549e-05 -6.785524e-06 1.030581e-03 > Transition dipole moment: 2 -> 4 -1.488074e-04 3.645715e-06 -8.799800e-07 1.488546e-04 -3.782307e-04 9.266485e-06 -2.236686e-06 3.783508e-04 > Transition dipole moment: 2 -> 5 -1.575307e-05 3.340668e-07 -1.015750e-07 1.575694e-05 -4.004031e-05 8.491132e-07 -2.581780e-07 4.005014e-05 > Transition dipole moment: 3 -> 4 3.745545e-03 4.065940e-04 -6.667749e-05 3.768139e-03 9.520228e-03 1.033459e-03 -1.694773e-04 9.577657e-03 > Transition dipole moment: 3 -> 5 -2.030381e-02 2.633931e-04 -9.093177e-05 2.030572e-02 -5.160714e-02 6.694787e-04 -2.311255e-04 5.161200e-02 > Transition dipole moment: 4 -> 5 2.132968e-02 -4.885057e-04 1.343524e-04 2.133570e-02 5.421465e-02 -1.241658e-03 3.414898e-04 5.422994e-02 < Ef and Eb: 1 6.346313e-01 1.726933e+01 -2.068679e-01 -5.629206e+00 < Ef and Eb: 2 6.429402e-01 1.749543e+01 -2.074109e-01 -5.643983e+00 < Ef and Eb: 3 6.599643e-01 1.795869e+01 -2.095844e-01 -5.703128e+00 < Ef and Eb: 4 6.686694e-01 1.819557e+01 -2.117335e-01 -5.761608e+00 < Ef and Eb: 5 7.082087e-01 1.927150e+01 -2.094630e-01 -5.699823e+00 > Ef and Eb: 1 1.862862e-01 5.069147e+00 -4.601911e-02 -1.252254e+00 > Ef and Eb: 2 1.721411e-04 4.684236e-03 1.477081e-01 4.019373e+00 > Ef and Eb: 3 2.933847e-01 7.983468e+00 -2.757095e-02 -7.502498e-01 > Ef and Eb: 4 2.589223e-01 7.045691e+00 9.416582e-03 2.562403e-01 > Ef and Eb: 5 1.818109e-04 4.947367e-03 2.732669e-01 7.436029e+00 MPI processes: 2 MKL_NUM_THREADS:4 OMP_NUM_THREADS:2 command: mpirun -np 2 ../src/molds c2h6_zindos_davidsonCIS_singlet.in > temp.dat command: diff c2h6_zindos_davidsonCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < Energy of MO: 0 occ -1.391346e+00 -3.786076e+01 < Energy of MO: 1 occ -9.531654e-01 -2.593716e+01 < Energy of MO: 2 occ -6.906617e-01 -1.879401e+01 < Energy of MO: 3 occ -6.837851e-01 -1.860689e+01 < Energy of MO: 4 occ -5.644350e-01 -1.535918e+01 < Energy of MO: 5 occ -4.972510e-01 -1.353100e+01 < Energy of MO: 6 occ -4.889483e-01 -1.330507e+01 < Energy of MO: 7 unocc 1.401040e-01 3.812454e+00 < Energy of MO: 8 unocc 1.649796e-01 4.489360e+00 < Energy of MO: 9 unocc 2.515771e-01 6.845815e+00 < Energy of MO: 10 unocc 2.568032e-01 6.988027e+00 < Energy of MO: 11 unocc 2.621120e-01 7.132488e+00 < Energy of MO: 12 unocc 2.639601e-01 7.182778e+00 < Energy of MO: 13 unocc 3.422138e-01 9.312185e+00 > Energy of MO: 0 occ -3.405265e+00 -9.266272e+01 > Energy of MO: 1 occ -2.918231e+00 -7.940974e+01 > Energy of MO: 2 occ -2.788078e+00 -7.586807e+01 > Energy of MO: 3 occ -2.783632e+00 -7.574708e+01 > Energy of MO: 4 occ -2.561160e+00 -6.969326e+01 > Energy of MO: 5 occ -2.295700e+00 -6.246968e+01 > Energy of MO: 6 occ -2.288979e+00 -6.228680e+01 > Energy of MO: 7 unocc -2.089608e+00 -5.686158e+01 > Energy of MO: 8 unocc -1.994820e+00 -5.428225e+01 > Energy of MO: 9 unocc -1.993998e+00 -5.425988e+01 > Energy of MO: 10 unocc -1.819395e+00 -4.950866e+01 > Energy of MO: 11 unocc -1.663471e+00 -4.526571e+01 > Energy of MO: 12 unocc -1.643714e+00 -4.472808e+01 > Energy of MO: 13 unocc -1.633562e+00 -4.445184e+01 < Electronic energy(SCF): -5.340728e+00 -1.453298e+02 > Electronic energy(SCF): 1.260638e+01 3.430399e+02 < Total Dipole moment(SCF): 1.297759e-01 -2.690253e-02 -9.171420e-03 1.328520e-01 3.298575e-01 -6.837943e-02 -2.331143e-02 3.376761e-01 > Total Dipole moment(SCF): 6.897991e+00 -1.585790e-01 7.604333e-04 6.899814e+00 1.753295e+01 -4.030676e-01 1.932829e-03 1.753758e+01 < Electronic Dipole moment(SCF): 1.574628e-01 -1.556695e-02 4.972981e-03 1.583086e-01 4.002306e-01 -3.956724e-02 1.264006e-02 4.023803e-01 > Electronic Dipole moment(SCF): 6.925678e+00 -1.472434e-01 1.490483e-02 6.927259e+00 1.760332e+01 -3.742554e-01 3.788432e-02 1.760734e+01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -5.161257e-02 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -5.271057e-02 < Mulliken charge(SCF): 0 2 H 1.000000e+00 2.326262e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 1.219337e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 1.486492e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 1.578904e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 1.599962e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 2.221356e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -5.377461e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.795260e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 > > Davidson iter=9 > Dimension of the expansion vectors reaches to the dimension of the CIS-matrix. > Hence, we go to the Direct-CIS. < Davidson for ZINDO/S-CIS met convergence criterion(^^b > ====== DONE: Davidson-CIS ===== < ====== DONE: Davidson-CIS ===== > ====== START: Direct-CIS ===== > > ====== DONE: Direct-CIS ===== < Excitation energies: 1 4.277634e-01 1.164013e+01 9.852585e-01 (6 -> 7) < Excitation energies: 2 4.355293e-01 1.185145e+01 9.851348e-01 (5 -> 7) < Excitation energies: 3 4.503799e-01 1.225556e+01 9.815653e-01 (6 -> 8) < Excitation energies: 4 4.569359e-01 1.243396e+01 9.782131e-01 (5 -> 8) < Excitation energies: 5 4.987458e-01 1.357167e+01 9.919584e-01 (4 -> 7) > Excitation energies: 1 1.402671e-01 3.816893e+00 9.666273e-01 (6 -> 7) > Excitation energies: 2 1.478802e-01 4.024057e+00 2.938246e-02 (6 -> 7) > Excitation energies: 3 2.658137e-01 7.233218e+00 9.964902e-01 (6 -> 9) > Excitation energies: 4 2.683389e-01 7.301931e+00 9.373261e-01 (6 -> 8) > Excitation energies: 5 2.734487e-01 7.440977e+00 1.912465e-02 (6 -> 8) < Total dipole moment: 0 1.297759e-01 -2.690253e-02 -9.171420e-03 1.328520e-01 3.298575e-01 -6.837943e-02 -2.331143e-02 3.376761e-01 < Total dipole moment: 1 2.284667e-01 -1.880364e-02 2.598888e-03 2.292539e-01 5.807045e-01 -4.779410e-02 6.605715e-03 5.827054e-01 < Total dipole moment: 2 1.431312e-01 -2.948127e-02 -9.066663e-03 1.464168e-01 3.638033e-01 -7.493394e-02 -2.304516e-02 3.721545e-01 < Total dipole moment: 3 2.568917e-01 -1.933034e-02 7.555769e-04 2.576191e-01 6.529538e-01 -4.913284e-02 1.920485e-03 6.548025e-01 < Total dipole moment: 4 1.750002e-01 -2.960191e-02 -1.074272e-02 1.778110e-01 4.448061e-01 -7.524056e-02 -2.730527e-02 4.519505e-01 < Total dipole moment: 5 2.009901e-01 -4.246791e-02 -1.903393e-02 2.063076e-01 5.108661e-01 -1.079427e-01 -4.837942e-02 5.243818e-01 > Total dipole moment: 0 6.897991e+00 -1.585790e-01 7.604333e-04 6.899814e+00 1.753295e+01 -4.030676e-01 1.932829e-03 1.753758e+01 > Total dipole moment: 1 8.211064e+00 -1.853922e-01 9.394598e-03 8.213162e+00 2.087045e+01 -4.712201e-01 2.387869e-02 2.087578e+01 > Total dipole moment: 2 6.899205e+00 -1.586037e-01 7.684115e-04 6.901027e+00 1.753603e+01 -4.031306e-01 1.953108e-03 1.754067e+01 > Total dipole moment: 3 8.121659e+00 -1.739176e-01 6.142819e-03 8.123524e+00 2.064320e+01 -4.420546e-01 1.561349e-02 2.064794e+01 > Total dipole moment: 4 7.983592e+00 -1.830273e-01 7.522027e-03 7.985693e+00 2.029227e+01 -4.652090e-01 1.911909e-02 2.029761e+01 > Total dipole moment: 5 6.898750e+00 -1.585930e-01 7.645952e-04 6.900573e+00 1.753488e+01 -4.031033e-01 1.943408e-03 1.753951e+01 < Electronic dipole moment: 0 1.574628e-01 -1.556695e-02 4.972981e-03 1.583086e-01 4.002306e-01 -3.956724e-02 1.264006e-02 4.023803e-01 < Electronic dipole moment: 1 2.561536e-01 -7.468056e-03 1.674329e-02 2.568088e-01 6.510776e-01 -1.898191e-02 4.255720e-02 6.527430e-01 < Electronic dipole moment: 2 1.708181e-01 -1.814569e-02 5.077739e-03 1.718542e-01 4.341764e-01 -4.612175e-02 1.290633e-02 4.368099e-01 < Electronic dipole moment: 3 2.845786e-01 -7.994758e-03 1.489998e-02 2.850806e-01 7.233269e-01 -2.032065e-02 3.787197e-02 7.246027e-01 < Electronic dipole moment: 4 2.026871e-01 -1.826633e-02 3.401684e-03 2.035369e-01 5.151793e-01 -4.642838e-02 8.646220e-03 5.173394e-01 < Electronic dipole moment: 5 2.286770e-01 -3.113232e-02 -4.889525e-03 2.308383e-01 5.812392e-01 -7.913049e-02 -1.242793e-02 5.867325e-01 > Electronic dipole moment: 0 6.925678e+00 -1.472434e-01 1.490483e-02 6.927259e+00 1.760332e+01 -3.742554e-01 3.788432e-02 1.760734e+01 > Electronic dipole moment: 1 8.238751e+00 -1.740566e-01 2.353900e-02 8.240623e+00 2.094082e+01 -4.424079e-01 5.983018e-02 2.094558e+01 > Electronic dipole moment: 2 6.926891e+00 -1.472682e-01 1.491281e-02 6.928473e+00 1.760641e+01 -3.743184e-01 3.790460e-02 1.761042e+01 > Electronic dipole moment: 3 8.149346e+00 -1.625820e-01 2.028722e-02 8.150993e+00 2.071358e+01 -4.132424e-01 5.156498e-02 2.071776e+01 > Electronic dipole moment: 4 8.011278e+00 -1.716917e-01 2.166643e-02 8.013147e+00 2.036264e+01 -4.363969e-01 5.507058e-02 2.036739e+01 > Electronic dipole moment: 5 6.926437e+00 -1.472574e-01 1.490900e-02 6.928018e+00 1.760525e+01 -3.742911e-01 3.789490e-02 1.760927e+01 < Transition dipole moment: 0 -> 1 1.816001e-02 2.201282e-02 6.006690e-01 6.013465e-01 4.615815e-02 5.595101e-02 1.526749e+00 1.528471e+00 < Transition dipole moment: 0 -> 2 7.633298e-02 6.006534e-01 -1.887069e-02 6.057783e-01 1.940191e-01 1.526709e+00 -4.796452e-02 1.539735e+00 < Transition dipole moment: 0 -> 3 -4.760346e-03 -9.783701e-03 1.725742e-03 1.101635e-02 -1.209960e-02 -2.486769e-02 4.386399e-03 2.800076e-02 < Transition dipole moment: 0 -> 4 -1.355931e-03 3.713558e-02 -9.550636e-03 3.836802e-02 -3.446432e-03 9.438925e-02 -2.427530e-02 9.752179e-02 < Transition dipole moment: 0 -> 5 7.519031e-01 -6.411531e-02 -6.697207e-03 7.546614e-01 1.911147e+00 -1.629649e-01 -1.702261e-02 1.918158e+00 < Transition dipole moment: 1 -> 2 7.490629e-04 6.052755e-05 1.267105e-04 7.621118e-04 1.903928e-03 1.538457e-04 3.220661e-04 1.937095e-03 < Transition dipole moment: 1 -> 3 1.064108e-02 1.248118e-03 1.132460e-04 1.071462e-02 2.704692e-02 3.172400e-03 2.878427e-04 2.723386e-02 < Transition dipole moment: 1 -> 4 8.775521e-04 -2.514786e-05 3.522386e-05 8.786187e-04 2.230515e-03 -6.391949e-05 8.953014e-05 2.233226e-03 < Transition dipole moment: 1 -> 5 -6.146261e-04 -9.069939e-05 -3.638265e-05 6.223466e-04 -1.562224e-03 -2.305349e-04 -9.247550e-05 1.581848e-03 < Transition dipole moment: 2 -> 3 9.023742e-05 1.726121e-04 2.839335e-05 1.968348e-04 2.293607e-04 4.387364e-04 7.216870e-05 5.003042e-04 < Transition dipole moment: 2 -> 4 1.115577e-02 1.306879e-03 1.021263e-04 1.123252e-02 2.835514e-02 3.321755e-03 2.595793e-04 2.855022e-02 < Transition dipole moment: 2 -> 5 -1.687579e-03 -8.632921e-05 -1.786755e-04 1.699206e-03 -4.289398e-03 -2.194270e-04 -4.541479e-04 4.318951e-03 < Transition dipole moment: 3 -> 4 2.342651e-03 2.314123e-04 3.784872e-04 2.384285e-03 5.954426e-03 5.881914e-04 9.620188e-04 6.060250e-03 < Transition dipole moment: 3 -> 5 -4.960806e-04 -1.399819e-04 -5.797919e-05 5.187027e-04 -1.260911e-03 -3.557987e-04 -1.473684e-04 1.318411e-03 < Transition dipole moment: 4 -> 5 -3.154455e-04 2.430731e-04 -5.979798e-05 4.026986e-04 -8.017826e-04 6.178304e-04 -1.519913e-04 1.023558e-03 > Transition dipole moment: 0 -> 1 -1.068793e-03 3.739911e-04 6.905418e-03 6.997641e-03 -2.716602e-03 9.505907e-04 1.755182e-02 1.778623e-02 > Transition dipole moment: 0 -> 2 2.999788e-06 1.007676e-05 2.092481e-04 2.095121e-04 7.624702e-06 2.561256e-05 5.318557e-04 5.325267e-04 > Transition dipole moment: 0 -> 3 -3.057853e-02 -4.686898e-03 6.229789e-03 3.155668e-02 -7.772290e-02 -1.191291e-02 1.583455e-02 8.020909e-02 > Transition dipole moment: 0 -> 4 -1.356782e-01 4.650784e-03 1.929917e-03 1.357716e-01 -3.448598e-01 1.182112e-02 4.905361e-03 3.450972e-01 > Transition dipole moment: 0 -> 5 -2.159529e-03 1.945418e-04 2.836794e-04 2.186752e-03 -5.488975e-03 4.944761e-04 7.210412e-04 5.558170e-03 > Transition dipole moment: 1 -> 2 3.991333e-02 -8.150393e-04 2.624517e-04 3.992251e-02 1.014496e-01 -2.071624e-03 6.670859e-04 1.014729e-01 > Transition dipole moment: 1 -> 3 -1.372927e-02 2.803548e-04 -9.027736e-05 1.373243e-02 -3.489633e-02 7.125909e-04 -2.294622e-04 3.490436e-02 > Transition dipole moment: 1 -> 4 4.531617e-03 -9.253665e-05 2.979783e-05 4.532660e-03 1.151822e-02 -2.352047e-04 7.573855e-05 1.152087e-02 > Transition dipole moment: 1 -> 5 -3.259011e-04 6.654974e-06 -2.142976e-06 3.259760e-04 -8.283580e-04 1.691526e-05 -5.446902e-06 8.285486e-04 > Transition dipole moment: 2 -> 3 -4.053688e-04 8.252392e-06 -2.669630e-06 4.054616e-04 -1.030345e-03 2.097549e-05 -6.785524e-06 1.030581e-03 > Transition dipole moment: 2 -> 4 -1.488074e-04 3.645715e-06 -8.799800e-07 1.488546e-04 -3.782307e-04 9.266485e-06 -2.236686e-06 3.783508e-04 > Transition dipole moment: 2 -> 5 -1.575307e-05 3.340668e-07 -1.015750e-07 1.575694e-05 -4.004031e-05 8.491132e-07 -2.581780e-07 4.005014e-05 > Transition dipole moment: 3 -> 4 3.745545e-03 4.065940e-04 -6.667749e-05 3.768139e-03 9.520228e-03 1.033459e-03 -1.694773e-04 9.577657e-03 > Transition dipole moment: 3 -> 5 -2.030381e-02 2.633931e-04 -9.093177e-05 2.030572e-02 -5.160714e-02 6.694787e-04 -2.311255e-04 5.161200e-02 > Transition dipole moment: 4 -> 5 2.132968e-02 -4.885057e-04 1.343524e-04 2.133570e-02 5.421465e-02 -1.241658e-03 3.414898e-04 5.422994e-02 < Ef and Eb: 1 6.346313e-01 1.726933e+01 -2.068679e-01 -5.629206e+00 < Ef and Eb: 2 6.429402e-01 1.749543e+01 -2.074109e-01 -5.643983e+00 < Ef and Eb: 3 6.599643e-01 1.795869e+01 -2.095844e-01 -5.703128e+00 < Ef and Eb: 4 6.686694e-01 1.819557e+01 -2.117335e-01 -5.761608e+00 < Ef and Eb: 5 7.082087e-01 1.927150e+01 -2.094630e-01 -5.699823e+00 > Ef and Eb: 1 1.862862e-01 5.069147e+00 -4.601911e-02 -1.252254e+00 > Ef and Eb: 2 1.721411e-04 4.684236e-03 1.477081e-01 4.019373e+00 > Ef and Eb: 3 2.933847e-01 7.983468e+00 -2.757095e-02 -7.502498e-01 > Ef and Eb: 4 2.589223e-01 7.045691e+00 9.416582e-03 2.562403e-01 > Ef and Eb: 5 1.818109e-04 4.947367e-03 2.732669e-01 7.436029e+00 >>> H2S <<< MPI processes: 1 MKL_NUM_THREADS:1 OMP_NUM_THREADS:1 command: ../src/molds < h2s_zindos_davidsonCIS_singlet.in > temp.dat command: diff h2s_zindos_davidsonCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < < < < ZINDO/S-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -9.222316e-01 -2.509540e+01 < Energy of MO: 1 occ -5.958873e-01 -1.621505e+01 < Energy of MO: 2 occ -4.857460e-01 -1.321793e+01 < Energy of MO: 3 occ -4.086738e-01 -1.112067e+01 < Energy of MO: 4 unocc 9.853610e-02 2.681325e+00 < Energy of MO: 5 unocc 1.278857e-01 3.479974e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -8.467492e+00 -2.304140e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 4.873186e+00 1.326072e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -7.734076e-01 -9.346385e-01 6.313211e-01 1.367580e+00 -1.965806e+00 -2.375615e+00 1.604658e+00 3.476042e+00 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): -2.032573e+00 -2.716315e+00 1.785575e+00 3.833797e+00 -5.166285e+00 -6.904186e+00 4.538479e+00 9.744541e+00 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: 1.259165e+00 1.781677e+00 -1.154253e+00 2.468232e+00 3.200479e+00 4.528571e+00 -2.933820e+00 6.273621e+00 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 S 6.000000e+00 -2.191015e-01 < Mulliken charge(SCF): 0 1 H 1.000000e+00 1.102056e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 1.088959e-01 < < ********** DONE: ZINDO/S-SCF ********** < < < ********** START: ZINDO/S-CIS ********** < ----------- START: Calculation of the CIS matrix ----------- < ----------- DONE: Calculation of the CIS matrix ----------- < < ====== START: Davidson-CIS ===== < Davidson iter=0 < < Davidson iter=1 < < Davidson iter=2 < < Davidson iter=3 < < Davidson iter=4 < < Davidson iter=5 < < < < Davidson for ZINDO/S-CIS met convergence criterion(^^b < < < ====== DONE: Davidson-CIS ===== < < < | i-th | e[a.u.] | e[eV] | dominant eigenvector coefficients (occ. -> vir.) | < Excitation energies: 1 2.465711e-01 6.709594e+00 9.999721e-01 (3 -> 4) < Excitation energies: 2 2.726724e-01 7.419852e+00 9.999721e-01 (3 -> 5) < Excitation energies: 3 3.459897e-01 9.414935e+00 9.782315e-01 (2 -> 4) < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total dipole moment: 0 -7.734076e-01 -9.346385e-01 6.313211e-01 1.367580e+00 -1.965806e+00 -2.375615e+00 1.604658e+00 3.476042e+00 < Total dipole moment: 1 -7.865079e-01 -3.740162e-01 3.618537e-01 9.430911e-01 -1.999104e+00 -9.506545e-01 9.197406e-01 2.397099e+00 < Total dipole moment: 2 -3.224364e-01 -7.957899e-01 4.605691e-01 9.743566e-01 -8.195519e-01 -2.022697e+00 1.170650e+00 2.476568e+00 < Total dipole moment: 3 -6.918292e-01 -3.352523e-01 3.213321e-01 8.332323e-01 -1.758455e+00 -8.521265e-01 8.167450e-01 2.117866e+00 < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic dipole moment: 0 -2.032573e+00 -2.716315e+00 1.785575e+00 3.833797e+00 -5.166285e+00 -6.904186e+00 4.538479e+00 9.744541e+00 < Electronic dipole moment: 1 -2.045673e+00 -2.155693e+00 1.516107e+00 3.336221e+00 -5.199583e+00 -5.479226e+00 3.853561e+00 8.479829e+00 < Electronic dipole moment: 2 -1.581601e+00 -2.577467e+00 1.614823e+00 3.428184e+00 -4.020031e+00 -6.551268e+00 4.104470e+00 8.713578e+00 < Electronic dipole moment: 3 -1.950994e+00 -2.116929e+00 1.475586e+00 3.234984e+00 -4.958933e+00 -5.380698e+00 3.750565e+00 8.222510e+00 < < | from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Transition dipole moment: 0 -> 1 -1.164712e-02 -2.471751e-02 -5.085907e-02 5.773435e-02 -2.960402e-02 -6.282566e-02 -1.292709e-01 1.467461e-01 < Transition dipole moment: 0 -> 2 2.499482e-03 5.304401e-03 1.091440e-02 1.238985e-02 6.353050e-03 1.348244e-02 2.774165e-02 3.149185e-02 < Transition dipole moment: 0 -> 3 6.068627e-02 4.931691e-01 -2.535812e-01 5.578549e-01 1.542491e-01 1.253511e+00 -6.445394e-01 1.417926e+00 < < < ********** DONE: ZINDO/S-CIS ********** < < > Error in zindo::ZindoS::DoSCF: SCF did not met convergence criterion. maxIterationsSCF=50 > > key value pairs: > backtrace: > ../src/molds(+0x2a18f) [0x55803c3ca18f] > ../src/molds(+0x2a302) [0x55803c3ca302] > ../src/molds(+0x1edc5) [0x55803c3bedc5] > ../src/molds(+0xf2e3f) [0x55803c492e3f] > ../src/molds(+0xf3628) [0x55803c493628] > ../src/molds(+0x29292) [0x55803c3c9292] > /lib/x86_64-linux-gnu/libc.so.6(__libc_start_main+0xea) [0x7ff201a8ed0a] > ../src/molds(+0x2939a) [0x55803c3c939a] < >>>>> The MolDS finished normally! <<<<< > >>>>> The MolDS finished abnormally.............. <<<<< MPI processes: 1 MKL_NUM_THREADS:2 OMP_NUM_THREADS:2 command: ../src/molds < h2s_zindos_davidsonCIS_singlet.in > temp.dat command: diff h2s_zindos_davidsonCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < < < < ZINDO/S-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -9.222316e-01 -2.509540e+01 < Energy of MO: 1 occ -5.958873e-01 -1.621505e+01 < Energy of MO: 2 occ -4.857460e-01 -1.321793e+01 < Energy of MO: 3 occ -4.086738e-01 -1.112067e+01 < Energy of MO: 4 unocc 9.853610e-02 2.681325e+00 < Energy of MO: 5 unocc 1.278857e-01 3.479974e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -8.467492e+00 -2.304140e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 4.873186e+00 1.326072e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -7.734076e-01 -9.346385e-01 6.313211e-01 1.367580e+00 -1.965806e+00 -2.375615e+00 1.604658e+00 3.476042e+00 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): -2.032573e+00 -2.716315e+00 1.785575e+00 3.833797e+00 -5.166285e+00 -6.904186e+00 4.538479e+00 9.744541e+00 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: 1.259165e+00 1.781677e+00 -1.154253e+00 2.468232e+00 3.200479e+00 4.528571e+00 -2.933820e+00 6.273621e+00 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 S 6.000000e+00 -2.191015e-01 < Mulliken charge(SCF): 0 1 H 1.000000e+00 1.102056e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 1.088959e-01 < < ********** DONE: ZINDO/S-SCF ********** < < < ********** START: ZINDO/S-CIS ********** < ----------- START: Calculation of the CIS matrix ----------- < ----------- DONE: Calculation of the CIS matrix ----------- < < ====== START: Davidson-CIS ===== < Davidson iter=0 < < Davidson iter=1 < < Davidson iter=2 < < Davidson iter=3 < < Davidson iter=4 < < Davidson iter=5 < < < < Davidson for ZINDO/S-CIS met convergence criterion(^^b < < < ====== DONE: Davidson-CIS ===== < < < | i-th | e[a.u.] | e[eV] | dominant eigenvector coefficients (occ. -> vir.) | < Excitation energies: 1 2.465711e-01 6.709594e+00 9.999721e-01 (3 -> 4) < Excitation energies: 2 2.726724e-01 7.419852e+00 9.999721e-01 (3 -> 5) < Excitation energies: 3 3.459897e-01 9.414935e+00 9.782315e-01 (2 -> 4) < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total dipole moment: 0 -7.734076e-01 -9.346385e-01 6.313211e-01 1.367580e+00 -1.965806e+00 -2.375615e+00 1.604658e+00 3.476042e+00 < Total dipole moment: 1 -7.865079e-01 -3.740162e-01 3.618537e-01 9.430911e-01 -1.999104e+00 -9.506545e-01 9.197406e-01 2.397099e+00 < Total dipole moment: 2 -3.224364e-01 -7.957899e-01 4.605691e-01 9.743566e-01 -8.195519e-01 -2.022697e+00 1.170650e+00 2.476568e+00 < Total dipole moment: 3 -6.918292e-01 -3.352523e-01 3.213321e-01 8.332323e-01 -1.758455e+00 -8.521265e-01 8.167450e-01 2.117866e+00 < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic dipole moment: 0 -2.032573e+00 -2.716315e+00 1.785575e+00 3.833797e+00 -5.166285e+00 -6.904186e+00 4.538479e+00 9.744541e+00 < Electronic dipole moment: 1 -2.045673e+00 -2.155693e+00 1.516107e+00 3.336221e+00 -5.199583e+00 -5.479226e+00 3.853561e+00 8.479829e+00 < Electronic dipole moment: 2 -1.581601e+00 -2.577467e+00 1.614823e+00 3.428184e+00 -4.020031e+00 -6.551268e+00 4.104470e+00 8.713578e+00 < Electronic dipole moment: 3 -1.950994e+00 -2.116929e+00 1.475586e+00 3.234984e+00 -4.958933e+00 -5.380698e+00 3.750565e+00 8.222510e+00 < < | from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Transition dipole moment: 0 -> 1 -1.164712e-02 -2.471751e-02 -5.085907e-02 5.773435e-02 -2.960402e-02 -6.282566e-02 -1.292709e-01 1.467461e-01 < Transition dipole moment: 0 -> 2 2.499482e-03 5.304401e-03 1.091440e-02 1.238985e-02 6.353050e-03 1.348244e-02 2.774165e-02 3.149185e-02 < Transition dipole moment: 0 -> 3 6.068627e-02 4.931691e-01 -2.535812e-01 5.578549e-01 1.542491e-01 1.253511e+00 -6.445394e-01 1.417926e+00 < < < ********** DONE: ZINDO/S-CIS ********** < < > Error in zindo::ZindoS::DoSCF: SCF did not met convergence criterion. maxIterationsSCF=50 > > key value pairs: > backtrace: > ../src/molds(+0x2a18f) [0x55b6bdd7018f] > ../src/molds(+0x2a302) [0x55b6bdd70302] > ../src/molds(+0x1edc5) [0x55b6bdd64dc5] > ../src/molds(+0xf2e3f) [0x55b6bde38e3f] > ../src/molds(+0xf3628) [0x55b6bde39628] > ../src/molds(+0x29292) [0x55b6bdd6f292] > /lib/x86_64-linux-gnu/libc.so.6(__libc_start_main+0xea) [0x7f1fd017ed0a] > ../src/molds(+0x2939a) [0x55b6bdd6f39a] < >>>>> The MolDS finished normally! <<<<< > >>>>> The MolDS finished abnormally.............. <<<<< MPI processes: 2 MKL_NUM_THREADS:4 OMP_NUM_THREADS:2 command: mpirun -np 2 ../src/molds h2s_zindos_davidsonCIS_singlet.in > temp.dat command: diff h2s_zindos_davidsonCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < < < < ZINDO/S-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -9.222316e-01 -2.509540e+01 < Energy of MO: 1 occ -5.958873e-01 -1.621505e+01 < Energy of MO: 2 occ -4.857460e-01 -1.321793e+01 < Energy of MO: 3 occ -4.086738e-01 -1.112067e+01 < Energy of MO: 4 unocc 9.853610e-02 2.681325e+00 < Energy of MO: 5 unocc 1.278857e-01 3.479974e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -8.467492e+00 -2.304140e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 4.873186e+00 1.326072e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -7.734076e-01 -9.346385e-01 6.313211e-01 1.367580e+00 -1.965806e+00 -2.375615e+00 1.604658e+00 3.476042e+00 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): -2.032573e+00 -2.716315e+00 1.785575e+00 3.833797e+00 -5.166285e+00 -6.904186e+00 4.538479e+00 9.744541e+00 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: 1.259165e+00 1.781677e+00 -1.154253e+00 2.468232e+00 3.200479e+00 4.528571e+00 -2.933820e+00 6.273621e+00 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 S 6.000000e+00 -2.191015e-01 < Mulliken charge(SCF): 0 1 H 1.000000e+00 1.102056e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 1.088959e-01 < < ********** DONE: ZINDO/S-SCF ********** < < < ********** START: ZINDO/S-CIS ********** < ----------- START: Calculation of the CIS matrix ----------- < ----------- DONE: Calculation of the CIS matrix ----------- < < ====== START: Davidson-CIS ===== < Davidson iter=0 < < Davidson iter=1 < < Davidson iter=2 < < Davidson iter=3 < < Davidson iter=4 < < Davidson iter=5 < < < < Davidson for ZINDO/S-CIS met convergence criterion(^^b < < < ====== DONE: Davidson-CIS ===== < < < | i-th | e[a.u.] | e[eV] | dominant eigenvector coefficients (occ. -> vir.) | < Excitation energies: 1 2.465711e-01 6.709594e+00 9.999721e-01 (3 -> 4) < Excitation energies: 2 2.726724e-01 7.419852e+00 9.999721e-01 (3 -> 5) < Excitation energies: 3 3.459897e-01 9.414935e+00 9.782315e-01 (2 -> 4) < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total dipole moment: 0 -7.734076e-01 -9.346385e-01 6.313211e-01 1.367580e+00 -1.965806e+00 -2.375615e+00 1.604658e+00 3.476042e+00 < Total dipole moment: 1 -7.865079e-01 -3.740162e-01 3.618537e-01 9.430911e-01 -1.999104e+00 -9.506545e-01 9.197406e-01 2.397099e+00 < Total dipole moment: 2 -3.224364e-01 -7.957899e-01 4.605691e-01 9.743566e-01 -8.195519e-01 -2.022697e+00 1.170650e+00 2.476568e+00 < Total dipole moment: 3 -6.918292e-01 -3.352523e-01 3.213321e-01 8.332323e-01 -1.758455e+00 -8.521265e-01 8.167450e-01 2.117866e+00 < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic dipole moment: 0 -2.032573e+00 -2.716315e+00 1.785575e+00 3.833797e+00 -5.166285e+00 -6.904186e+00 4.538479e+00 9.744541e+00 < Electronic dipole moment: 1 -2.045673e+00 -2.155693e+00 1.516107e+00 3.336221e+00 -5.199583e+00 -5.479226e+00 3.853561e+00 8.479829e+00 < Electronic dipole moment: 2 -1.581601e+00 -2.577467e+00 1.614823e+00 3.428184e+00 -4.020031e+00 -6.551268e+00 4.104470e+00 8.713578e+00 < Electronic dipole moment: 3 -1.950994e+00 -2.116929e+00 1.475586e+00 3.234984e+00 -4.958933e+00 -5.380698e+00 3.750565e+00 8.222510e+00 < < | from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Transition dipole moment: 0 -> 1 -1.164712e-02 -2.471751e-02 -5.085907e-02 5.773435e-02 -2.960402e-02 -6.282566e-02 -1.292709e-01 1.467461e-01 < Transition dipole moment: 0 -> 2 2.499482e-03 5.304401e-03 1.091440e-02 1.238985e-02 6.353050e-03 1.348244e-02 2.774165e-02 3.149185e-02 < Transition dipole moment: 0 -> 3 6.068627e-02 4.931691e-01 -2.535812e-01 5.578549e-01 1.542491e-01 1.253511e+00 -6.445394e-01 1.417926e+00 < < < ********** DONE: ZINDO/S-CIS ********** < < > Error in zindo::ZindoS::DoSCF: SCF did not met convergence criterion. maxIterationsSCF=50 > > key value pairs: > backtrace: > ../src/molds(+0x2a18f) [0x556cc447718f] > ../src/molds(+0x2a302) [0x556cc4477302] > ../src/molds(+0x1edc5) [0x556cc446bdc5] > ../src/molds(+0xf2e3f) [0x556cc453fe3f] > ../src/molds(+0xf3628) [0x556cc4540628] > ../src/molds(+0x29292) [0x556cc4476292] > /lib/x86_64-linux-gnu/libc.so.6(__libc_start_main+0xea) [0x7f2ea9606d0a] > ../src/molds(+0x2939a) [0x556cc447639a] < >>>>> The MolDS finished normally! <<<<< > >>>>> The MolDS finished abnormally.............. <<<<< ------------------------------------------------ ---------- Test of ZINDO/HF-Force ------------ ------------------------------------------------ >>> C2H6 <<< MPI processes: 1 MKL_NUM_THREADS:1 OMP_NUM_THREADS:1 command: ../src/molds < c2h6_zindos_force.in > temp.dat command: diff c2h6_zindos_force.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < Energy of MO: 0 occ -1.391346e+00 -3.786076e+01 < Energy of MO: 1 occ -9.531654e-01 -2.593716e+01 < Energy of MO: 2 occ -6.906617e-01 -1.879401e+01 < Energy of MO: 3 occ -6.837851e-01 -1.860689e+01 < Energy of MO: 4 occ -5.644350e-01 -1.535918e+01 < Energy of MO: 5 occ -4.972510e-01 -1.353100e+01 < Energy of MO: 6 occ -4.889483e-01 -1.330507e+01 < Energy of MO: 7 unocc 1.401040e-01 3.812454e+00 < Energy of MO: 8 unocc 1.649796e-01 4.489360e+00 < Energy of MO: 9 unocc 2.515771e-01 6.845815e+00 < Energy of MO: 10 unocc 2.568032e-01 6.988027e+00 < Energy of MO: 11 unocc 2.621120e-01 7.132488e+00 < Energy of MO: 12 unocc 2.639601e-01 7.182778e+00 < Energy of MO: 13 unocc 3.422138e-01 9.312185e+00 > Energy of MO: 0 occ -3.405265e+00 -9.266272e+01 > Energy of MO: 1 occ -2.918231e+00 -7.940974e+01 > Energy of MO: 2 occ -2.788078e+00 -7.586807e+01 > Energy of MO: 3 occ -2.783632e+00 -7.574708e+01 > Energy of MO: 4 occ -2.561160e+00 -6.969326e+01 > Energy of MO: 5 occ -2.295700e+00 -6.246968e+01 > Energy of MO: 6 occ -2.288979e+00 -6.228680e+01 > Energy of MO: 7 unocc -2.089608e+00 -5.686158e+01 > Energy of MO: 8 unocc -1.994820e+00 -5.428225e+01 > Energy of MO: 9 unocc -1.993998e+00 -5.425988e+01 > Energy of MO: 10 unocc -1.819395e+00 -4.950866e+01 > Energy of MO: 11 unocc -1.663471e+00 -4.526571e+01 > Energy of MO: 12 unocc -1.643714e+00 -4.472808e+01 > Energy of MO: 13 unocc -1.633562e+00 -4.445184e+01 < Electronic energy(SCF): -5.340728e+00 -1.453298e+02 > Electronic energy(SCF): 1.260638e+01 3.430399e+02 < Total Dipole moment(SCF): 1.297759e-01 -2.690253e-02 -9.171420e-03 1.328520e-01 3.298575e-01 -6.837943e-02 -2.331143e-02 3.376761e-01 > Total Dipole moment(SCF): 6.897991e+00 -1.585790e-01 7.604333e-04 6.899814e+00 1.753295e+01 -4.030676e-01 1.932829e-03 1.753758e+01 < Electronic Dipole moment(SCF): 1.574628e-01 -1.556695e-02 4.972981e-03 1.583086e-01 4.002306e-01 -3.956724e-02 1.264006e-02 4.023803e-01 > Electronic Dipole moment(SCF): 6.925678e+00 -1.472434e-01 1.490483e-02 6.927259e+00 1.760332e+01 -3.742554e-01 3.788432e-02 1.760734e+01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -5.161257e-02 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -5.271057e-02 < Mulliken charge(SCF): 0 2 H 1.000000e+00 2.326262e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 1.219337e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 1.486492e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 1.578904e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 1.599962e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 2.221356e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -5.377461e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.795260e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < (inc. core rep.): -5.340728e+00 -1.453298e+02 < Total: -5.340728e+00 -1.453298e+02 > (inc. core rep.): 1.260638e+01 3.430399e+02 > Total: 1.260638e+01 3.430399e+02 < Energy of MO: 0 occ -1.391014e+00 -3.785171e+01 < Energy of MO: 1 occ -9.529805e-01 -2.593213e+01 < Energy of MO: 2 occ -6.905764e-01 -1.879169e+01 < Energy of MO: 3 occ -6.837020e-01 -1.860463e+01 < Energy of MO: 4 occ -5.644402e-01 -1.535932e+01 < Energy of MO: 5 occ -4.972344e-01 -1.353054e+01 < Energy of MO: 6 occ -4.889330e-01 -1.330465e+01 < Energy of MO: 7 unocc 1.399915e-01 3.809393e+00 < Energy of MO: 8 unocc 1.648571e-01 4.486026e+00 < Energy of MO: 9 unocc 2.514618e-01 6.842678e+00 < Energy of MO: 10 unocc 2.566807e-01 6.984693e+00 < Energy of MO: 11 unocc 2.619780e-01 7.128841e+00 < Energy of MO: 12 unocc 2.638420e-01 7.179565e+00 < Energy of MO: 13 unocc 3.421459e-01 9.310338e+00 > Energy of MO: 0 occ -3.404399e+00 -9.263915e+01 > Energy of MO: 1 occ -2.917667e+00 -7.939440e+01 > Energy of MO: 2 occ -2.787614e+00 -7.585546e+01 > Energy of MO: 3 occ -2.783171e+00 -7.573453e+01 > Energy of MO: 4 occ -2.560720e+00 -6.968130e+01 > Energy of MO: 5 occ -2.295231e+00 -6.245692e+01 > Energy of MO: 6 occ -2.288513e+00 -6.227410e+01 > Energy of MO: 7 unocc -2.089225e+00 -5.685116e+01 > Energy of MO: 8 unocc -1.994535e+00 -5.427449e+01 > Energy of MO: 9 unocc -1.993711e+00 -5.425208e+01 > Energy of MO: 10 unocc -1.819099e+00 -4.950059e+01 > Energy of MO: 11 unocc -1.663187e+00 -4.525799e+01 > Energy of MO: 12 unocc -1.643524e+00 -4.472291e+01 > Energy of MO: 13 unocc -1.633373e+00 -4.444671e+01 < Electronic energy(SCF): -5.343628e+00 -1.454087e+02 > Electronic energy(SCF): 1.259629e+01 3.427653e+02 < Core repulsion energy: 2.670720e+01 7.267458e+02 > Core repulsion energy: 2.670215e+01 7.266082e+02 < Total Dipole moment(SCF): 1.297879e-01 -2.689224e-02 -9.165854e-03 1.328612e-01 3.298880e-01 -6.835328e-02 -2.329728e-02 3.376996e-01 > Total Dipole moment(SCF): 6.899377e+00 -1.585605e-01 7.755309e-04 6.901199e+00 1.753647e+01 -4.030207e-01 1.971203e-03 1.754110e+01 < Electronic Dipole moment(SCF): 1.574696e-01 -1.558851e-02 4.963655e-03 1.583171e-01 4.002478e-01 -3.962206e-02 1.261636e-02 4.024020e-01 > Electronic Dipole moment(SCF): 6.927128e+00 -1.472614e-01 1.490674e-02 6.928709e+00 1.760701e+01 -3.743011e-01 3.788917e-02 1.761103e+01 < Core Dipole moment: -2.768169e-02 -1.130373e-02 -1.412951e-02 3.307103e-02 -7.035985e-02 -2.873122e-02 -3.591364e-02 8.405820e-02 > Core Dipole moment: -2.775069e-02 -1.129914e-02 -1.413121e-02 3.312798e-02 -7.053524e-02 -2.871956e-02 -3.591796e-02 8.420293e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -5.155543e-02 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -5.264910e-02 < Mulliken charge(SCF): 0 2 H 1.000000e+00 2.324052e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 1.217656e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 1.484601e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 1.576882e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 1.597877e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 2.219385e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -5.380396e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.795393e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Core kinetic: 2.898606e-03 7.887572e-02 < Core repulsion: 2.670720e+01 7.267458e+02 > Core kinetic: 9.680703e-03 2.634274e-01 > Core repulsion: 2.670215e+01 7.266082e+02 < (inc. core rep.): -5.343628e+00 -1.454087e+02 < Total: -5.340730e+00 -1.453298e+02 < Error: 1.495468e-06 4.069408e-05 > (inc. core rep.): 1.259629e+01 3.427653e+02 > Total: 1.260597e+01 3.430288e+02 > Error: 4.099855e-04 1.115636e-02 < Atom coordinates: 0 C -1.074708e-04 3.779092e-02 -1.929271e-06 -5.687112e-05 1.999809e-02 -1.020926e-06 < Atom coordinates: 1 C 2.822980e+00 -2.834631e-02 3.779501e-03 1.493857e+00 -1.500022e-02 2.000026e-03 < Atom coordinates: 2 H -6.617651e-01 1.968069e+00 1.889737e-03 -3.501910e-01 1.041457e+00 1.000006e-03 < Atom coordinates: 3 H -6.959407e-01 -9.838952e-01 -1.739056e+00 -3.682760e-01 -5.206549e-01 -9.202687e-01 < Atom coordinates: 4 H -6.995443e-01 -9.844785e-01 1.704301e+00 -3.701829e-01 -5.209636e-01 9.018771e-01 < Atom coordinates: 5 H 3.499931e+00 9.829709e-01 -1.702613e+00 1.852084e+00 5.201658e-01 -9.009838e-01 < Atom coordinates: 6 H 3.458540e+00 9.905320e-01 1.720193e+00 1.830181e+00 5.241670e-01 9.102871e-01 < Atom coordinates: 7 H 3.515249e+00 -1.966158e+00 2.837622e-07 1.860189e+00 -1.040446e+00 1.501605e-07 > Atom coordinates: 0 C -1.093921e-04 3.779343e-02 -1.605911e-06 -5.788778e-05 1.999942e-02 -8.498115e-07 > Atom coordinates: 1 C 2.822990e+00 -2.834940e-02 3.779393e-03 1.493862e+00 -1.500185e-02 1.999969e-03 > Atom coordinates: 2 H -6.620449e-01 1.968548e+00 1.890051e-03 -3.503390e-01 1.041711e+00 1.000172e-03 > Atom coordinates: 3 H -6.962207e-01 -9.841388e-01 -1.739473e+00 -3.684241e-01 -5.207838e-01 -9.204896e-01 > Atom coordinates: 4 H -6.998278e-01 -9.847244e-01 1.704713e+00 -3.703329e-01 -5.210937e-01 9.020954e-01 > Atom coordinates: 5 H 3.500179e+00 9.833086e-01 -1.703184e+00 1.852215e+00 5.203445e-01 -9.012859e-01 > Atom coordinates: 6 H 3.458773e+00 9.908732e-01 1.720768e+00 1.830304e+00 5.243475e-01 9.105912e-01 > Atom coordinates: 7 H 3.515508e+00 -1.966820e+00 -1.551884e-06 1.860327e+00 -1.040796e+00 -8.212215e-07 < Center of Mass: 1.409688e+00 4.008515e-03 9.965585e-04 7.459748e-01 2.121215e-03 5.273561e-04 > Center of Mass: 1.409688e+00 4.008515e-03 9.965585e-04 7.459748e-01 2.121215e-03 5.273560e-04 < Atom momenta: 0 C -2.731791e-02 -9.154694e-04 -4.899474e-04 -2.276229e+00 -7.628028e-02 -4.082422e-02 < Atom momenta: 1 C 2.715035e-02 -1.056788e-04 1.253231e-05 2.262267e+00 -8.805550e-03 1.044238e-03 < Atom momenta: 2 H -7.693284e-03 1.438234e-02 2.304015e-07 -6.410328e-01 1.198389e+00 1.919790e-05 < Atom momenta: 3 H -7.087821e-03 -6.238466e-03 -1.082028e-02 -5.905834e-01 -5.198120e-01 -9.015854e-01 < Atom momenta: 4 H -7.365727e-03 -6.587728e-03 1.115944e-02 -6.137395e-01 -5.489138e-01 9.298455e-01 < Atom momenta: 5 H 7.408305e-03 6.677265e-03 -1.142875e-02 6.172873e-01 5.563743e-01 -9.522860e-01 < Atom momenta: 6 H 7.276114e-03 6.724261e-03 1.156072e-02 6.062726e-01 5.602902e-01 9.632814e-01 < Atom momenta: 7 H 7.629975e-03 -1.393652e-02 6.062677e-06 6.357576e-01 -1.161242e+00 5.051646e-04 > Atom momenta: 0 C -2.780783e-02 -2.771793e-04 -4.076790e-04 -2.317051e+00 -2.309560e-02 -3.396932e-02 > Atom momenta: 1 C 2.985756e-02 -8.910980e-04 -1.499688e-05 2.487842e+00 -7.424957e-02 -1.249595e-03 > Atom momenta: 2 H -1.365555e-02 2.460276e-02 6.927678e-06 -1.137831e+00 2.049993e+00 5.772397e-04 > Atom momenta: 3 H -1.305516e-02 -1.142915e-02 -1.971752e-02 -1.087804e+00 -9.523188e-01 -1.642937e+00 > Atom momenta: 4 H -1.340813e-02 -1.182877e-02 1.995196e-02 -1.117215e+00 -9.856163e-01 1.662471e+00 > Atom momenta: 5 H 1.267776e-02 1.387333e-02 -2.359403e-02 1.056358e+00 1.155977e+00 -1.965942e+00 > Atom momenta: 6 H 1.222659e-02 1.399440e-02 2.380841e-02 1.018765e+00 1.166065e+00 1.983804e+00 > Atom momenta: 7 H 1.316475e-02 -2.804430e-02 -3.306213e-05 1.096935e+00 -2.336755e+00 -2.754859e-03 < Energy of MO: 0 occ -1.390017e+00 -3.782458e+01 < Energy of MO: 1 occ -9.524260e-01 -2.591704e+01 < Energy of MO: 2 occ -6.903200e-01 -1.878471e+01 < Energy of MO: 3 occ -6.834520e-01 -1.859783e+01 < Energy of MO: 4 occ -5.644549e-01 -1.535972e+01 < Energy of MO: 5 occ -4.971838e-01 -1.352917e+01 < Energy of MO: 6 occ -4.888865e-01 -1.330339e+01 < Energy of MO: 7 unocc 1.396548e-01 3.800232e+00 < Energy of MO: 8 unocc 1.644902e-01 4.476043e+00 < Energy of MO: 9 unocc 2.511164e-01 6.833281e+00 < Energy of MO: 10 unocc 2.563133e-01 6.974695e+00 < Energy of MO: 11 unocc 2.615759e-01 7.117898e+00 < Energy of MO: 12 unocc 2.634891e-01 7.169960e+00 < Energy of MO: 13 unocc 3.419430e-01 9.304817e+00 > Energy of MO: 0 occ -3.401816e+00 -9.256887e+01 > Energy of MO: 1 occ -2.915990e+00 -7.934876e+01 > Energy of MO: 2 occ -2.786233e+00 -7.581785e+01 > Energy of MO: 3 occ -2.781797e+00 -7.569716e+01 > Energy of MO: 4 occ -2.559412e+00 -6.964570e+01 > Energy of MO: 5 occ -2.293837e+00 -6.241897e+01 > Energy of MO: 6 occ -2.287126e+00 -6.223636e+01 > Energy of MO: 7 unocc -2.088085e+00 -5.682015e+01 > Energy of MO: 8 unocc -1.993688e+00 -5.425143e+01 > Energy of MO: 9 unocc -1.992860e+00 -5.422891e+01 > Energy of MO: 10 unocc -1.818222e+00 -4.947675e+01 > Energy of MO: 11 unocc -1.662347e+00 -4.523513e+01 > Energy of MO: 12 unocc -1.642965e+00 -4.470771e+01 > Energy of MO: 13 unocc -1.632819e+00 -4.443162e+01 < Electronic energy(SCF): -5.352305e+00 -1.456448e+02 > Electronic energy(SCF): 1.256608e+01 3.419430e+02 < Core repulsion energy: 2.668887e+01 7.262468e+02 > Core repulsion energy: 2.666870e+01 7.256981e+02 < Total Dipole moment(SCF): 1.298229e-01 -2.686230e-02 -9.149921e-03 1.328883e-01 3.299770e-01 -6.827717e-02 -2.325678e-02 3.377684e-01 > Total Dipole moment(SCF): 6.903552e+00 -1.585080e-01 8.206133e-04 6.905372e+00 1.754708e+01 -4.028872e-01 2.085791e-03 1.755171e+01 < Electronic Dipole moment(SCF): 1.574890e-01 -1.565399e-02 4.934975e-03 1.583419e-01 4.002971e-01 -3.978849e-02 1.254346e-02 4.024652e-01 > Electronic Dipole moment(SCF): 6.931495e+00 -1.473180e-01 1.491233e-02 6.933076e+00 1.761811e+01 -3.744451e-01 3.790338e-02 1.762213e+01 < Core Dipole moment: -2.766603e-02 -1.120831e-02 -1.408490e-02 3.300636e-02 -7.032004e-02 -2.848868e-02 -3.580024e-02 8.389381e-02 > Core Dipole moment: -2.794239e-02 -1.118997e-02 -1.409172e-02 3.323506e-02 -7.102249e-02 -2.844207e-02 -3.581758e-02 8.447511e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -5.138143e-02 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -5.246807e-02 < Mulliken charge(SCF): 0 2 H 1.000000e+00 2.317345e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 1.212612e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 1.478903e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 1.570888e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 1.591677e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 2.213525e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -5.389355e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.795793e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Core kinetic: 1.157056e-02 3.148536e-01 < Core repulsion: 2.668887e+01 7.262468e+02 > Core kinetic: 3.863354e-02 1.051280e+00 > Core repulsion: 2.666870e+01 7.256981e+02 < (inc. core rep.): -5.352305e+00 -1.456448e+02 < Total: -5.340734e+00 -1.453299e+02 < Error: 5.952526e-06 1.619778e-04 > (inc. core rep.): 1.256608e+01 3.419430e+02 > Total: 1.260471e+01 3.429943e+02 > Error: 1.676040e-03 4.560774e-02 < Atom coordinates: 0 C -4.298900e-04 3.778012e-02 -7.710089e-06 -2.274880e-04 1.999238e-02 -4.080003e-06 < Atom coordinates: 1 C 2.823300e+00 -2.834756e-02 3.779650e-03 1.494026e+00 -1.500088e-02 2.000104e-03 < Atom coordinates: 2 H -6.628473e-01 1.970092e+00 1.889769e-03 -3.507637e-01 1.042528e+00 1.000023e-03 < Atom coordinates: 3 H -6.969378e-01 -9.847727e-01 -1.740578e+00 -3.688036e-01 -5.211193e-01 -9.210741e-01 < Atom coordinates: 4 H -7.005804e-01 -9.854052e-01 1.705870e+00 -3.707312e-01 -5.214539e-01 9.027078e-01 < Atom coordinates: 5 H 3.500974e+00 9.839102e-01 -1.704220e+00 1.852635e+00 5.206628e-01 -9.018345e-01 < Atom coordinates: 6 H 3.459564e+00 9.914779e-01 1.721819e+00 1.830722e+00 5.246675e-01 9.111476e-01 < Atom coordinates: 7 H 3.516322e+00 -1.968118e+00 1.137274e-06 1.860757e+00 -1.041483e+00 6.018194e-07 > Atom coordinates: 0 C -4.375997e-04 3.779016e-02 -6.415467e-06 -2.315678e-04 1.999769e-02 -3.394919e-06 > Atom coordinates: 1 C 2.823343e+00 -2.835992e-02 3.779216e-03 1.494049e+00 -1.500742e-02 1.999875e-03 > Atom coordinates: 2 H -6.639657e-01 1.972009e+00 1.891026e-03 -3.513555e-01 1.043542e+00 1.000688e-03 > Atom coordinates: 3 H -6.980572e-01 -9.857464e-01 -1.742247e+00 -3.693959e-01 -5.216345e-01 -9.219573e-01 > Atom coordinates: 4 H -7.017139e-01 -9.863883e-01 1.707520e+00 -3.713310e-01 -5.219742e-01 9.035806e-01 > Atom coordinates: 5 H 3.501962e+00 9.852600e-01 -1.706502e+00 1.853158e+00 5.213772e-01 -9.030421e-01 > Atom coordinates: 6 H 3.460492e+00 9.928417e-01 1.724117e+00 1.831214e+00 5.253892e-01 9.123634e-01 > Atom coordinates: 7 H 3.517360e+00 -1.970765e+00 -6.201997e-06 1.861307e+00 -1.042884e+00 -3.281955e-06 < Center of Mass: 1.409688e+00 4.008517e-03 9.965593e-04 7.459748e-01 2.121216e-03 5.273565e-04 > Center of Mass: 1.409688e+00 4.008517e-03 9.965592e-04 7.459748e-01 2.121216e-03 5.273564e-04 < Atom momenta: 0 C -5.463745e-02 -1.824757e-03 -9.781229e-04 -4.552594e+00 -1.520455e-01 -8.150081e-02 < Atom momenta: 1 C 5.430286e-02 -2.130268e-04 2.531440e-05 4.524714e+00 -1.775018e-02 2.109289e-03 < Atom momenta: 2 H -1.537150e-02 2.872829e-02 4.761692e-07 -1.280810e+00 2.393747e+00 3.967617e-05 < Atom momenta: 3 H -1.416375e-02 -1.246290e-02 -2.161666e-02 -1.180176e+00 -1.038455e+00 -1.801180e+00 < Atom momenta: 4 H -1.471850e-02 -1.316004e-02 2.229326e-02 -1.226400e+00 -1.096543e+00 1.857556e+00 < Atom momenta: 5 H 1.480349e-02 1.333870e-02 -2.283071e-02 1.233481e+00 1.111430e+00 -1.902339e+00 < Atom momenta: 6 H 1.453958e-02 1.343247e-02 2.309427e-02 1.211492e+00 1.119243e+00 1.924300e+00 < Atom momenta: 7 H 1.524528e-02 -2.783874e-02 1.217338e-05 1.270293e+00 -2.319626e+00 1.014331e-03 > Atom momenta: 0 C -5.562354e-02 -5.474887e-04 -8.132904e-04 -4.634758e+00 -4.561878e-02 -6.776636e-02 > Atom momenta: 1 C 5.973428e-02 -1.784078e-03 -2.964578e-05 4.977280e+00 -1.486560e-01 -2.470195e-03 > Atom momenta: 2 H -2.728441e-02 4.914275e-02 1.384345e-05 -2.273438e+00 4.094755e+00 1.153487e-03 > Atom momenta: 3 H -2.608712e-02 -2.283175e-02 -3.938968e-02 -2.173675e+00 -1.902425e+00 -3.282093e+00 > Atom momenta: 4 H -2.679171e-02 -2.362921e-02 3.985662e-02 -2.232384e+00 -1.968873e+00 3.321001e+00 > Atom momenta: 5 H 2.532737e-02 2.771222e-02 -4.712964e-02 2.110370e+00 2.309084e+00 -3.927016e+00 > Atom momenta: 6 H 2.442626e-02 2.795398e-02 4.755780e-02 2.035286e+00 2.329229e+00 3.962691e+00 > Atom momenta: 7 H 2.629887e-02 -5.601642e-02 -6.600669e-05 2.191318e+00 -4.667495e+00 -5.499921e-03 < Energy of MO: 0 occ -1.388361e+00 -3.777954e+01 < Energy of MO: 1 occ -9.515045e-01 -2.589196e+01 < Energy of MO: 2 occ -6.898921e-01 -1.877307e+01 < Energy of MO: 3 occ -6.830351e-01 -1.858648e+01 < Energy of MO: 4 occ -5.644784e-01 -1.536036e+01 < Energy of MO: 5 occ -4.970986e-01 -1.352685e+01 < Energy of MO: 6 occ -4.888082e-01 -1.330125e+01 < Energy of MO: 7 unocc 1.390935e-01 3.784957e+00 < Energy of MO: 8 unocc 1.638792e-01 4.459416e+00 < Energy of MO: 9 unocc 2.505408e-01 6.817617e+00 < Energy of MO: 10 unocc 2.557026e-01 6.958079e+00 < Energy of MO: 11 unocc 2.609057e-01 7.099662e+00 < Energy of MO: 12 unocc 2.629027e-01 7.154003e+00 < Energy of MO: 13 unocc 3.416053e-01 9.295628e+00 > Energy of MO: 0 occ -3.397522e+00 -9.245202e+01 > Energy of MO: 1 occ -2.913193e+00 -7.927265e+01 > Energy of MO: 2 occ -2.783923e+00 -7.575501e+01 > Energy of MO: 3 occ -2.779502e+00 -7.563470e+01 > Energy of MO: 4 occ -2.557220e+00 -6.958605e+01 > Energy of MO: 5 occ -2.291499e+00 -6.235537e+01 > Energy of MO: 6 occ -2.284802e+00 -6.217313e+01 > Energy of MO: 7 unocc -2.086183e+00 -5.676839e+01 > Energy of MO: 8 unocc -1.992272e+00 -5.421291e+01 > Energy of MO: 9 unocc -1.991437e+00 -5.419020e+01 > Energy of MO: 10 unocc -1.816751e+00 -4.943669e+01 > Energy of MO: 11 unocc -1.660937e+00 -4.519675e+01 > Energy of MO: 12 unocc -1.642023e+00 -4.468209e+01 > Energy of MO: 13 unocc -1.631885e+00 -4.440620e+01 < Electronic energy(SCF): -5.366686e+00 -1.460361e+02 > Electronic energy(SCF): 1.251604e+01 3.405814e+02 < Core repulsion energy: 2.665841e+01 7.254182e+02 > Core repulsion energy: 2.661328e+01 7.241899e+02 < Total Dipole moment(SCF): 1.298812e-01 -2.681185e-02 -9.123130e-03 1.329332e-01 3.301252e-01 -6.814894e-02 -2.318869e-02 3.378826e-01 > Total Dipole moment(SCF): 6.910485e+00 -1.584218e-01 8.949657e-04 6.912301e+00 1.756470e+01 -4.026682e-01 2.274776e-03 1.756932e+01 < Electronic Dipole moment(SCF): 1.575212e-01 -1.576211e-02 4.887621e-03 1.583833e-01 4.003790e-01 -4.006329e-02 1.242310e-02 4.025702e-01 > Electronic Dipole moment(SCF): 6.938748e+00 -1.474133e-01 1.492111e-02 6.940330e+00 1.763654e+01 -3.746873e-01 3.792570e-02 1.764056e+01 < Core Dipole moment: -2.763998e-02 -1.104974e-02 -1.401075e-02 3.289934e-02 -7.025384e-02 -2.808564e-02 -3.561178e-02 8.362180e-02 > Core Dipole moment: -2.826306e-02 -1.100854e-02 -1.402615e-02 3.341738e-02 -7.183754e-02 -2.798091e-02 -3.565092e-02 8.493852e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -5.109287e-02 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -5.216784e-02 < Mulliken charge(SCF): 0 2 H 1.000000e+00 2.306217e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 1.204253e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 1.469453e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 1.560947e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 1.581391e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 2.203809e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -5.404159e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.796459e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Core kinetic: 2.594474e-02 7.059980e-01 < Core repulsion: 2.665841e+01 7.254182e+02 > Core kinetic: 8.659296e-02 2.356333e+00 > Core repulsion: 2.661328e+01 7.241899e+02 < (inc. core rep.): -5.366686e+00 -1.460361e+02 < Total: -5.340741e+00 -1.453301e+02 < Error: 1.328070e-05 3.613892e-04 > (inc. core rep.): 1.251604e+01 3.405814e+02 > Total: 1.260263e+01 3.429378e+02 > Error: 3.754289e-03 1.021602e-01 < Atom coordinates: 0 C -9.672766e-04 3.776220e-02 -1.732157e-05 -5.118607e-04 1.998290e-02 -9.166178e-06 < Atom coordinates: 1 C 2.823834e+00 -2.834966e-02 3.779900e-03 1.494309e+00 -1.500199e-02 2.000237e-03 < Atom coordinates: 2 H -6.646486e-01 1.973458e+00 1.889826e-03 -3.517169e-01 1.044309e+00 1.000053e-03 < Atom coordinates: 3 H -6.985977e-01 -9.862331e-01 -1.743111e+00 -3.696820e-01 -5.218921e-01 -9.224145e-01 < Atom coordinates: 4 H -7.023052e-01 -9.869471e-01 1.708483e+00 -3.716439e-01 -5.222699e-01 9.040901e-01 < Atom coordinates: 5 H 3.502708e+00 9.854731e-01 -1.706895e+00 1.853553e+00 5.214899e-01 -9.032501e-01 < Atom coordinates: 6 H 3.461268e+00 9.930518e-01 1.724525e+00 1.831624e+00 5.255004e-01 9.125795e-01 < Atom coordinates: 7 H 3.518108e+00 -1.971380e+00 2.567318e-06 1.861703e+00 -1.043210e+00 1.358566e-06 > Atom coordinates: 0 C -9.847154e-04 3.778481e-02 -1.440431e-05 -5.210889e-04 1.999486e-02 -7.622431e-06 > Atom coordinates: 1 C 2.823930e+00 -2.837747e-02 3.778926e-03 1.494360e+00 -1.501671e-02 1.999722e-03 > Atom coordinates: 2 H -6.671630e-01 1.977767e+00 1.892648e-03 -3.530475e-01 1.046589e+00 1.001546e-03 > Atom coordinates: 3 H -7.011143e-01 -9.884217e-01 -1.746862e+00 -3.710137e-01 -5.230502e-01 -9.243997e-01 > Atom coordinates: 4 H -7.048535e-01 -9.891570e-01 1.712190e+00 -3.729924e-01 -5.234393e-01 9.060519e-01 > Atom coordinates: 5 H 3.504930e+00 9.885070e-01 -1.712024e+00 1.854729e+00 5.230954e-01 -9.059643e-01 > Atom coordinates: 6 H 3.463355e+00 9.961170e-01 1.729689e+00 1.832728e+00 5.271224e-01 9.153121e-01 > Atom coordinates: 7 H 3.520442e+00 -1.977328e+00 -1.393382e-05 1.862937e+00 -1.046357e+00 -7.373460e-06 < Center of Mass: 1.409688e+00 4.008519e-03 9.965607e-04 7.459748e-01 2.121217e-03 5.273572e-04 > Center of Mass: 1.409688e+00 4.008520e-03 9.965604e-04 7.459748e-01 2.121217e-03 5.273571e-04 < Atom momenta: 0 C -8.196009e-02 -2.721782e-03 -1.462779e-03 -6.829217e+00 -2.267889e-01 -1.218842e-01 < Atom momenta: 1 C 8.145952e-02 -3.236806e-04 3.859161e-05 6.787507e+00 -2.697026e-02 3.215595e-03 < Atom momenta: 2 H -2.301974e-02 4.300183e-02 7.522550e-07 -1.918089e+00 3.583071e+00 6.268066e-05 < Atom momenta: 3 H -2.121597e-02 -1.865940e-02 -3.236547e-02 -1.767793e+00 -1.554770e+00 -2.696810e+00 < Atom momenta: 4 H -2.204547e-02 -1.970166e-02 3.337607e-02 -1.836910e+00 -1.641615e+00 2.781018e+00 < Atom momenta: 5 H 2.217253e-02 1.996862e-02 -3.417930e-02 1.847497e+00 1.663859e+00 -2.847946e+00 < Atom momenta: 6 H 2.177787e-02 2.010875e-02 3.457375e-02 1.814612e+00 1.675535e+00 2.880812e+00 < Atom momenta: 7 H 2.283136e-02 -4.167268e-02 1.837989e-05 1.902393e+00 -3.472322e+00 1.531481e-03 > Atom momenta: 0 C -8.345470e-02 -8.042162e-04 -1.214809e-03 -6.953753e+00 -6.701026e-02 -1.012223e-01 > Atom momenta: 1 C 8.964870e-02 -2.680755e-03 -4.360469e-05 7.469860e+00 -2.233704e-01 -3.633304e-03 > Atom momenta: 2 H -4.086020e-02 7.355805e-02 2.073520e-05 -3.404622e+00 6.129128e+00 1.727733e-03 > Atom momenta: 3 H -3.907289e-02 -3.418158e-02 -5.897164e-02 -3.255697e+00 -2.848135e+00 -4.913735e+00 > Atom momenta: 4 H -4.012643e-02 -3.537338e-02 5.966729e-02 -3.343482e+00 -2.947441e+00 4.971699e+00 > Atom momenta: 5 H 3.792101e-02 4.148271e-02 -7.054922e-02 3.159718e+00 3.456492e+00 -5.878421e+00 > Atom momenta: 6 H 3.657240e-02 4.184439e-02 7.118997e-02 3.047347e+00 3.486629e+00 5.931811e+00 > Atom momenta: 7 H 3.937210e-02 -8.384522e-02 -9.871816e-05 3.280629e+00 -6.986293e+00 -8.225561e-03 < Energy of MO: 0 occ -1.386055e+00 -3.771679e+01 < Energy of MO: 1 occ -9.502190e-01 -2.585698e+01 < Energy of MO: 2 occ -6.892916e-01 -1.875673e+01 < Energy of MO: 3 occ -6.824502e-01 -1.857056e+01 < Energy of MO: 4 occ -5.645091e-01 -1.536120e+01 < Energy of MO: 5 occ -4.969771e-01 -1.352354e+01 < Energy of MO: 6 occ -4.886968e-01 -1.329822e+01 < Energy of MO: 7 unocc 1.383087e-01 3.763600e+00 < Energy of MO: 8 unocc 1.630255e-01 4.436185e+00 < Energy of MO: 9 unocc 2.497349e-01 6.795688e+00 < Energy of MO: 10 unocc 2.548516e-01 6.934920e+00 < Energy of MO: 11 unocc 2.599680e-01 7.074147e+00 < Energy of MO: 12 unocc 2.620853e-01 7.131762e+00 < Energy of MO: 13 unocc 3.411339e-01 9.282801e+00 > Energy of MO: 0 occ -3.391562e+00 -9.228984e+01 > Energy of MO: 1 occ -2.909306e+00 -7.916687e+01 > Energy of MO: 2 occ -2.780704e+00 -7.566740e+01 > Energy of MO: 3 occ -2.776302e+00 -7.554763e+01 > Energy of MO: 4 occ -2.554160e+00 -6.950279e+01 > Energy of MO: 5 occ -2.288237e+00 -6.226661e+01 > Energy of MO: 6 occ -2.281560e+00 -6.208490e+01 > Energy of MO: 7 unocc -2.083539e+00 -5.669644e+01 > Energy of MO: 8 unocc -1.990305e+00 -5.415940e+01 > Energy of MO: 9 unocc -1.989461e+00 -5.413643e+01 > Energy of MO: 10 unocc -1.814703e+00 -4.938097e+01 > Energy of MO: 11 unocc -1.658976e+00 -4.514339e+01 > Energy of MO: 12 unocc -1.640717e+00 -4.464654e+01 > Energy of MO: 13 unocc -1.630589e+00 -4.437093e+01 < Electronic energy(SCF): -5.386656e+00 -1.465795e+02 > Electronic energy(SCF): 1.244657e+01 3.386912e+02 < Core repulsion energy: 2.661601e+01 7.242642e+02 > Core repulsion energy: 2.653634e+01 7.220963e+02 < Total Dipole moment(SCF): 1.299638e-01 -2.673946e-02 -9.084811e-03 1.329967e-01 3.303350e-01 -6.796493e-02 -2.309129e-02 3.380439e-01 > Total Dipole moment(SCF): 6.920194e+00 -1.583050e-01 9.975556e-04 6.922004e+00 1.758938e+01 -4.023712e-01 2.535534e-03 1.759398e+01 < Electronic Dipole moment(SCF): 1.575674e-01 -1.591073e-02 4.822575e-03 1.584421e-01 4.004965e-01 -4.044106e-02 1.225776e-02 4.027197e-01 > Electronic Dipole moment(SCF): 6.948908e+00 -1.475494e-01 1.493243e-02 6.950490e+00 1.766237e+01 -3.750332e-01 3.795445e-02 1.766639e+01 < Core Dipole moment: -2.760364e-02 -1.082872e-02 -1.390739e-02 3.275114e-02 -7.016146e-02 -2.752387e-02 -3.534906e-02 8.324512e-02 > Core Dipole moment: -2.871441e-02 -1.075560e-02 -1.393487e-02 3.368057e-02 -7.298477e-02 -2.733802e-02 -3.541891e-02 8.560750e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -5.069318e-02 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -5.175206e-02 < Mulliken charge(SCF): 0 2 H 1.000000e+00 2.290812e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 1.192672e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 1.456361e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 1.547174e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 1.567138e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 2.190367e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -5.425021e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.797393e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Core kinetic: 4.590410e-02 1.249124e+00 < Core repulsion: 2.661601e+01 7.242642e+02 > Core kinetic: 1.531239e-01 4.166746e+00 > Core repulsion: 2.653634e+01 7.220963e+02 < (inc. core rep.): -5.386656e+00 -1.465795e+02 < Total: -5.340752e+00 -1.453304e+02 < Error: 2.333351e-05 6.349421e-04 > (inc. core rep.): 1.244657e+01 3.386912e+02 > Total: 1.259970e+01 3.428579e+02 > Error: 6.688851e-03 1.820144e-01 < Atom coordinates: 0 C -1.719660e-03 3.773729e-02 -3.072921e-05 -9.100050e-04 1.996971e-02 -1.626120e-05 < Atom coordinates: 1 C 2.824582e+00 -2.835265e-02 3.780257e-03 1.494704e+00 -1.500358e-02 2.000426e-03 < Atom coordinates: 2 H -6.671655e-01 1.978158e+00 1.889910e-03 -3.530488e-01 1.046796e+00 1.000098e-03 < Atom coordinates: 3 H -7.009176e-01 -9.882730e-01 -1.746649e+00 -3.709096e-01 -5.229715e-01 -9.242869e-01 < Atom coordinates: 4 H -7.047158e-01 -9.891009e-01 1.712131e+00 -3.729195e-01 -5.234096e-01 9.060209e-01 < Atom coordinates: 5 H 3.505133e+00 9.876560e-01 -1.710632e+00 1.854836e+00 5.226450e-01 -9.052273e-01 < Atom coordinates: 6 H 3.463649e+00 9.952500e-01 1.728305e+00 1.832884e+00 5.266636e-01 9.145796e-01 < Atom coordinates: 7 H 3.520605e+00 -1.975936e+00 4.585086e-06 1.863024e+00 -1.045620e+00 2.426323e-06 > Atom coordinates: 0 C -1.750890e-03 3.777751e-02 -2.553238e-05 -9.265310e-04 1.999099e-02 -1.351115e-05 > Atom coordinates: 1 C 2.824754e+00 -2.840210e-02 3.778530e-03 1.494795e+00 -1.502974e-02 1.999512e-03 > Atom coordinates: 2 H -6.716306e-01 1.985808e+00 1.894915e-03 -3.554116e-01 1.050844e+00 1.002746e-03 > Atom coordinates: 3 H -7.053867e-01 -9.921584e-01 -1.753309e+00 -3.732746e-01 -5.250276e-01 -9.278112e-01 > Atom coordinates: 4 H -7.092410e-01 -9.930239e-01 1.718713e+00 -3.753142e-01 -5.254856e-01 9.095035e-01 > Atom coordinates: 5 H 3.509076e+00 9.930416e-01 -1.719736e+00 1.856923e+00 5.254950e-01 -9.100453e-01 > Atom coordinates: 6 H 3.467353e+00 1.000691e+00 1.737471e+00 1.834844e+00 5.295429e-01 9.194301e-01 > Atom coordinates: 7 H 3.524746e+00 -1.986493e+00 -2.472015e-05 1.865215e+00 -1.051207e+00 -1.308134e-05 < Center of Mass: 1.409688e+00 4.008523e-03 9.965626e-04 7.459748e-01 2.121219e-03 5.273582e-04 > Center of Mass: 1.409688e+00 4.008525e-03 9.965621e-04 7.459748e-01 2.121220e-03 5.273579e-04 < Atom momenta: 0 C -1.092870e-01 -3.600646e-03 -1.942215e-03 -9.106192e+00 -3.000191e-01 -1.618325e-01 < Atom momenta: 1 C 1.086220e-01 -4.392142e-04 5.260368e-05 9.050782e+00 -3.659695e-02 4.383132e-03 < Atom momenta: 2 H -3.062331e-02 5.716767e-02 1.072839e-06 -2.551647e+00 4.763421e+00 8.939290e-05 < Atom momenta: 3 H -2.823287e-02 -2.481429e-02 -4.304342e-02 -2.352467e+00 -2.067618e+00 -3.586536e+00 < Atom momenta: 4 H -2.933399e-02 -2.619758e-02 4.438296e-02 -2.444216e+00 -2.182879e+00 3.698152e+00 < Atom momenta: 5 H 2.950262e-02 2.655164e-02 -4.544848e-02 2.458267e+00 2.212381e+00 -3.786935e+00 < Atom momenta: 6 H 2.897862e-02 2.673747e-02 4.597275e-02 2.414606e+00 2.227865e+00 3.830619e+00 < Atom momenta: 7 H 3.037393e-02 -5.540505e-02 2.472815e-05 2.530868e+00 -4.616553e+00 2.060440e-03 > Atom momenta: 0 C -1.113083e-01 -1.040963e-03 -1.610290e-03 -9.274614e+00 -8.673690e-02 -1.341753e-01 > Atom momenta: 1 C 1.196182e-01 -3.582807e-03 -5.654399e-05 9.967028e+00 -2.985327e-01 -4.711454e-03 > Atom momenta: 2 H -5.435705e-02 9.778841e-02 2.759044e-05 -4.529230e+00 8.148091e+00 2.298938e-03 > Atom momenta: 3 H -5.198994e-02 -4.545305e-02 -7.841969e-02 -4.331993e+00 -3.787316e+00 -6.534217e+00 > Atom momenta: 4 H -5.338848e-02 -4.703402e-02 7.933844e-02 -4.448525e+00 -3.919048e+00 6.610771e+00 > Atom momenta: 5 H 5.043152e-02 5.515177e-02 -9.379675e-02 4.202140e+00 4.595449e+00 -7.815491e+00 > Atom momenta: 6 H 4.863904e-02 5.563224e-02 9.464833e-02 4.052784e+00 4.635483e+00 7.886448e+00 > Atom momenta: 7 H 5.235497e-02 -1.114616e-01 -1.310851e-04 4.362409e+00 -9.287390e+00 -1.092250e-02 < Energy of MO: 0 occ -1.383110e+00 -3.763664e+01 < Energy of MO: 1 occ -9.485747e-01 -2.581224e+01 < Energy of MO: 2 occ -6.885172e-01 -1.873566e+01 < Energy of MO: 3 occ -6.816965e-01 -1.855006e+01 < Energy of MO: 4 occ -5.645448e-01 -1.536217e+01 < Energy of MO: 5 occ -4.968174e-01 -1.351920e+01 < Energy of MO: 6 occ -4.885505e-01 -1.329424e+01 < Energy of MO: 7 unocc 1.373007e-01 3.736173e+00 < Energy of MO: 8 unocc 1.619305e-01 4.406387e+00 < Energy of MO: 9 unocc 2.486987e-01 6.767491e+00 < Energy of MO: 10 unocc 2.537639e-01 6.905322e+00 < Energy of MO: 11 unocc 2.587639e-01 7.041379e+00 < Energy of MO: 12 unocc 2.610402e-01 7.103324e+00 < Energy of MO: 13 unocc 3.405299e-01 9.266366e+00 > Energy of MO: 0 occ -3.383978e+00 -9.208347e+01 > Energy of MO: 1 occ -2.904348e+00 -7.903196e+01 > Energy of MO: 2 occ -2.776580e+00 -7.555518e+01 > Energy of MO: 3 occ -2.772204e+00 -7.543612e+01 > Energy of MO: 4 occ -2.550233e+00 -6.939592e+01 > Energy of MO: 5 occ -2.284051e+00 -6.215268e+01 > Energy of MO: 6 occ -2.277400e+00 -6.197170e+01 > Energy of MO: 7 unocc -2.080165e+00 -5.660462e+01 > Energy of MO: 8 unocc -1.987796e+00 -5.409112e+01 > Energy of MO: 9 unocc -1.986942e+00 -5.406786e+01 > Energy of MO: 10 unocc -1.812083e+00 -4.930967e+01 > Energy of MO: 11 unocc -1.656468e+00 -4.507514e+01 > Energy of MO: 12 unocc -1.639048e+00 -4.460113e+01 > Energy of MO: 13 unocc -1.628933e+00 -4.432589e+01 < Electronic energy(SCF): -5.412052e+00 -1.472706e+02 > Electronic energy(SCF): 1.235827e+01 3.362884e+02 < Core repulsion energy: 2.656187e+01 7.227909e+02 > Core repulsion energy: 2.643853e+01 7.194347e+02 < Total Dipole moment(SCF): 1.300711e-01 -2.664367e-02 -9.034304e-03 1.330789e-01 3.306078e-01 -6.772146e-02 -2.296291e-02 3.382529e-01 > Total Dipole moment(SCF): 6.932664e+00 -1.581608e-01 1.126927e-03 6.934468e+00 1.762108e+01 -4.020047e-01 2.864363e-03 1.762566e+01 < Electronic Dipole moment(SCF): 1.576282e-01 -1.609745e-02 4.740927e-03 1.585189e-01 4.006510e-01 -4.091565e-02 1.205024e-02 4.029150e-01 > Electronic Dipole moment(SCF): 6.961963e+00 -1.477286e-01 1.494532e-02 6.963546e+00 1.769555e+01 -3.754887e-01 3.798723e-02 1.769957e+01 < Core Dipole moment: -2.755710e-02 -1.054621e-02 -1.377523e-02 3.256337e-02 -7.004317e-02 -2.680581e-02 -3.501315e-02 8.276785e-02 > Core Dipole moment: -2.929881e-02 -1.043223e-02 -1.381839e-02 3.403233e-02 -7.447015e-02 -2.651609e-02 -3.512286e-02 8.650157e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -5.018607e-02 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -5.122458e-02 < Mulliken charge(SCF): 0 2 H 1.000000e+00 2.271270e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 1.177981e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 1.439746e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 1.529694e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 1.549040e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 2.173332e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -5.451963e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.798595e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Core kinetic: 7.128787e-02 1.939857e+00 < Core repulsion: 2.656187e+01 7.227909e+02 > Core kinetic: 2.376324e-01 6.466358e+00 > Core repulsion: 2.643853e+01 7.194347e+02 < (inc. core rep.): -5.412052e+00 -1.472706e+02 < Total: -5.340764e+00 -1.453308e+02 < Error: 3.591498e-05 9.773042e-04 > (inc. core rep.): 1.235827e+01 3.362884e+02 > Total: 1.259590e+01 3.427547e+02 > Error: 1.048025e-02 2.851844e-01 < Atom coordinates: 0 C -2.687078e-03 3.770554e-02 -4.788536e-05 -1.421940e-03 1.995291e-02 -2.533984e-05 < Atom coordinates: 1 C 2.825544e+00 -2.835657e-02 3.780728e-03 1.495213e+00 -1.500565e-02 2.000675e-03 < Atom coordinates: 2 H -6.703931e-01 1.984182e+00 1.890027e-03 -3.547567e-01 1.049984e+00 1.000159e-03 < Atom coordinates: 3 H -7.038938e-01 -9.908879e-01 -1.751185e+00 -3.724845e-01 -5.243553e-01 -9.266872e-01 < Atom coordinates: 4 H -7.078079e-01 -9.918615e-01 1.716808e+00 -3.745558e-01 -5.248705e-01 9.084958e-01 < Atom coordinates: 5 H 3.508243e+00 9.904538e-01 -1.715421e+00 1.856482e+00 5.241256e-01 -9.077616e-01 < Atom coordinates: 6 H 3.466704e+00 9.980674e-01 1.733149e+00 1.834501e+00 5.281545e-01 9.171431e-01 < Atom coordinates: 7 H 3.523806e+00 -1.981774e+00 7.205974e-06 1.864718e+00 -1.048709e+00 3.813237e-06 > Atom coordinates: 0 C -2.736325e-03 3.776843e-02 -3.974474e-05 -1.448001e-03 1.998619e-02 -2.103201e-05 > Atom coordinates: 1 C 2.825813e+00 -2.843385e-02 3.778037e-03 1.495356e+00 -1.504655e-02 1.999251e-03 > Atom coordinates: 2 H -6.773597e-01 1.996111e+00 1.897824e-03 -3.584433e-01 1.056296e+00 1.004285e-03 > Atom coordinates: 3 H -7.108669e-01 -9.969480e-01 -1.761573e+00 -3.761745e-01 -5.275622e-01 -9.321841e-01 > Atom coordinates: 4 H -7.148685e-01 -9.979799e-01 1.727073e+00 -3.782921e-01 -5.281082e-01 9.139275e-01 > Atom coordinates: 5 H 3.514390e+00 9.988528e-01 -1.729619e+00 1.859735e+00 5.285701e-01 -9.152751e-01 > Atom coordinates: 6 H 3.472479e+00 1.006553e+00 1.747444e+00 1.837557e+00 5.326448e-01 9.247075e-01 > Atom coordinates: 7 H 3.530263e+00 -1.998237e+00 -3.852357e-05 1.868135e+00 -1.057421e+00 -2.038579e-05 < Center of Mass: 1.409688e+00 4.008529e-03 9.965650e-04 7.459748e-01 2.121222e-03 5.273595e-04 > Center of Mass: 1.409688e+00 4.008531e-03 9.965642e-04 7.459748e-01 2.121223e-03 5.273591e-04 < Atom momenta: 0 C -1.366187e-01 -4.455726e-03 -2.414798e-03 -1.138357e+01 -3.712675e-01 -2.012098e-01 < Atom momenta: 1 C 1.357913e-01 -5.611103e-04 6.758129e-05 1.131463e+01 -4.675378e-02 5.631122e-03 < Atom momenta: 2 H -3.816795e-02 7.119155e-02 1.450822e-06 -3.180295e+00 5.931942e+00 1.208878e-04 < Atom momenta: 3 H -3.520308e-02 -3.091427e-02 -5.362785e-02 -2.933250e+00 -2.575891e+00 -4.468470e+00 < Atom momenta: 4 H -3.657170e-02 -3.263323e-02 5.528965e-02 -3.047289e+00 -2.719121e+00 4.606938e+00 < Atom momenta: 5 H 3.678125e-02 3.307279e-02 -5.661289e-02 3.064750e+00 2.755747e+00 -4.717195e+00 < Atom momenta: 6 H 3.612979e-02 3.330350e-02 5.726559e-02 3.010467e+00 2.774970e+00 4.771580e+00 < Atom momenta: 7 H 3.785906e-02 -6.900350e-02 3.126161e-05 3.154556e+00 -5.749626e+00 2.604833e-03 > Atom momenta: 0 C -1.391902e-01 -1.251784e-03 -1.997909e-03 -1.159784e+01 -1.043032e-01 -1.664732e-01 > Atom momenta: 1 C 1.496583e-01 -4.491718e-03 -6.815179e-05 1.247008e+01 -3.742665e-01 -5.678658e-03 > Atom momenta: 2 H -6.774996e-02 1.217760e-01 3.439615e-05 -5.645177e+00 1.014683e+01 2.866014e-03 > Atom momenta: 3 H -6.481635e-02 -5.662153e-02 -9.769166e-02 -5.400737e+00 -4.717915e+00 -8.140029e+00 > Atom momenta: 4 H -6.655471e-02 -5.858490e-02 9.882622e-02 -5.545584e+00 -4.881510e+00 8.234565e+00 > Atom momenta: 5 H 6.283270e-02 6.868775e-02 -1.168185e-01 5.235453e+00 5.723316e+00 -9.733750e+00 > Atom momenta: 6 H 6.060109e-02 6.928553e-02 1.178786e-01 5.049506e+00 5.773126e+00 9.822081e+00 > Atom momenta: 7 H 6.521908e-02 -1.387994e-01 -1.630020e-04 5.434295e+00 -1.156528e+01 -1.358193e-02 MPI processes: 1 MKL_NUM_THREADS:2 OMP_NUM_THREADS:2 command: ../src/molds < c2h6_zindos_force.in > temp.dat command: diff c2h6_zindos_force.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < Energy of MO: 0 occ -1.391346e+00 -3.786076e+01 < Energy of MO: 1 occ -9.531654e-01 -2.593716e+01 < Energy of MO: 2 occ -6.906617e-01 -1.879401e+01 < Energy of MO: 3 occ -6.837851e-01 -1.860689e+01 < Energy of MO: 4 occ -5.644350e-01 -1.535918e+01 < Energy of MO: 5 occ -4.972510e-01 -1.353100e+01 < Energy of MO: 6 occ -4.889483e-01 -1.330507e+01 < Energy of MO: 7 unocc 1.401040e-01 3.812454e+00 < Energy of MO: 8 unocc 1.649796e-01 4.489360e+00 < Energy of MO: 9 unocc 2.515771e-01 6.845815e+00 < Energy of MO: 10 unocc 2.568032e-01 6.988027e+00 < Energy of MO: 11 unocc 2.621120e-01 7.132488e+00 < Energy of MO: 12 unocc 2.639601e-01 7.182778e+00 < Energy of MO: 13 unocc 3.422138e-01 9.312185e+00 > Energy of MO: 0 occ -3.405265e+00 -9.266272e+01 > Energy of MO: 1 occ -2.918231e+00 -7.940974e+01 > Energy of MO: 2 occ -2.788078e+00 -7.586807e+01 > Energy of MO: 3 occ -2.783632e+00 -7.574708e+01 > Energy of MO: 4 occ -2.561160e+00 -6.969326e+01 > Energy of MO: 5 occ -2.295700e+00 -6.246968e+01 > Energy of MO: 6 occ -2.288979e+00 -6.228680e+01 > Energy of MO: 7 unocc -2.089608e+00 -5.686158e+01 > Energy of MO: 8 unocc -1.994820e+00 -5.428225e+01 > Energy of MO: 9 unocc -1.993998e+00 -5.425988e+01 > Energy of MO: 10 unocc -1.819395e+00 -4.950866e+01 > Energy of MO: 11 unocc -1.663471e+00 -4.526571e+01 > Energy of MO: 12 unocc -1.643714e+00 -4.472808e+01 > Energy of MO: 13 unocc -1.633562e+00 -4.445184e+01 < Electronic energy(SCF): -5.340728e+00 -1.453298e+02 > Electronic energy(SCF): 1.260638e+01 3.430399e+02 < Total Dipole moment(SCF): 1.297759e-01 -2.690253e-02 -9.171420e-03 1.328520e-01 3.298575e-01 -6.837943e-02 -2.331143e-02 3.376761e-01 > Total Dipole moment(SCF): 6.897991e+00 -1.585790e-01 7.604333e-04 6.899814e+00 1.753295e+01 -4.030676e-01 1.932829e-03 1.753758e+01 < Electronic Dipole moment(SCF): 1.574628e-01 -1.556695e-02 4.972981e-03 1.583086e-01 4.002306e-01 -3.956724e-02 1.264006e-02 4.023803e-01 > Electronic Dipole moment(SCF): 6.925678e+00 -1.472434e-01 1.490483e-02 6.927259e+00 1.760332e+01 -3.742554e-01 3.788432e-02 1.760734e+01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -5.161257e-02 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -5.271057e-02 < Mulliken charge(SCF): 0 2 H 1.000000e+00 2.326262e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 1.219337e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 1.486492e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 1.578904e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 1.599962e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 2.221356e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -5.377461e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.795260e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < (inc. core rep.): -5.340728e+00 -1.453298e+02 < Total: -5.340728e+00 -1.453298e+02 > (inc. core rep.): 1.260638e+01 3.430399e+02 > Total: 1.260638e+01 3.430399e+02 < Energy of MO: 0 occ -1.391014e+00 -3.785171e+01 < Energy of MO: 1 occ -9.529805e-01 -2.593213e+01 < Energy of MO: 2 occ -6.905764e-01 -1.879169e+01 < Energy of MO: 3 occ -6.837020e-01 -1.860463e+01 < Energy of MO: 4 occ -5.644402e-01 -1.535932e+01 < Energy of MO: 5 occ -4.972344e-01 -1.353054e+01 < Energy of MO: 6 occ -4.889330e-01 -1.330465e+01 < Energy of MO: 7 unocc 1.399915e-01 3.809393e+00 < Energy of MO: 8 unocc 1.648571e-01 4.486026e+00 < Energy of MO: 9 unocc 2.514618e-01 6.842678e+00 < Energy of MO: 10 unocc 2.566807e-01 6.984693e+00 < Energy of MO: 11 unocc 2.619780e-01 7.128841e+00 < Energy of MO: 12 unocc 2.638420e-01 7.179565e+00 < Energy of MO: 13 unocc 3.421459e-01 9.310338e+00 > Energy of MO: 0 occ -3.404399e+00 -9.263915e+01 > Energy of MO: 1 occ -2.917667e+00 -7.939440e+01 > Energy of MO: 2 occ -2.787614e+00 -7.585546e+01 > Energy of MO: 3 occ -2.783171e+00 -7.573453e+01 > Energy of MO: 4 occ -2.560720e+00 -6.968130e+01 > Energy of MO: 5 occ -2.295231e+00 -6.245692e+01 > Energy of MO: 6 occ -2.288513e+00 -6.227410e+01 > Energy of MO: 7 unocc -2.089225e+00 -5.685116e+01 > Energy of MO: 8 unocc -1.994535e+00 -5.427449e+01 > Energy of MO: 9 unocc -1.993711e+00 -5.425208e+01 > Energy of MO: 10 unocc -1.819099e+00 -4.950059e+01 > Energy of MO: 11 unocc -1.663187e+00 -4.525799e+01 > Energy of MO: 12 unocc -1.643524e+00 -4.472291e+01 > Energy of MO: 13 unocc -1.633373e+00 -4.444671e+01 < Electronic energy(SCF): -5.343628e+00 -1.454087e+02 > Electronic energy(SCF): 1.259629e+01 3.427653e+02 < Core repulsion energy: 2.670720e+01 7.267458e+02 > Core repulsion energy: 2.670215e+01 7.266082e+02 < Total Dipole moment(SCF): 1.297879e-01 -2.689224e-02 -9.165854e-03 1.328612e-01 3.298880e-01 -6.835328e-02 -2.329728e-02 3.376996e-01 > Total Dipole moment(SCF): 6.899377e+00 -1.585605e-01 7.755309e-04 6.901199e+00 1.753647e+01 -4.030207e-01 1.971203e-03 1.754110e+01 < Electronic Dipole moment(SCF): 1.574696e-01 -1.558851e-02 4.963655e-03 1.583171e-01 4.002478e-01 -3.962206e-02 1.261636e-02 4.024020e-01 > Electronic Dipole moment(SCF): 6.927128e+00 -1.472614e-01 1.490674e-02 6.928709e+00 1.760701e+01 -3.743011e-01 3.788917e-02 1.761103e+01 < Core Dipole moment: -2.768169e-02 -1.130373e-02 -1.412951e-02 3.307103e-02 -7.035985e-02 -2.873122e-02 -3.591364e-02 8.405820e-02 > Core Dipole moment: -2.775069e-02 -1.129914e-02 -1.413121e-02 3.312798e-02 -7.053524e-02 -2.871956e-02 -3.591796e-02 8.420293e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -5.155543e-02 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -5.264910e-02 < Mulliken charge(SCF): 0 2 H 1.000000e+00 2.324052e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 1.217656e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 1.484601e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 1.576882e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 1.597877e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 2.219385e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -5.380396e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.795393e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Core kinetic: 2.898606e-03 7.887572e-02 < Core repulsion: 2.670720e+01 7.267458e+02 > Core kinetic: 9.680703e-03 2.634274e-01 > Core repulsion: 2.670215e+01 7.266082e+02 < (inc. core rep.): -5.343628e+00 -1.454087e+02 < Total: -5.340730e+00 -1.453298e+02 < Error: 1.495468e-06 4.069408e-05 > (inc. core rep.): 1.259629e+01 3.427653e+02 > Total: 1.260597e+01 3.430288e+02 > Error: 4.099855e-04 1.115636e-02 < Atom coordinates: 0 C -1.074708e-04 3.779092e-02 -1.929271e-06 -5.687112e-05 1.999809e-02 -1.020926e-06 < Atom coordinates: 1 C 2.822980e+00 -2.834631e-02 3.779501e-03 1.493857e+00 -1.500022e-02 2.000026e-03 < Atom coordinates: 2 H -6.617651e-01 1.968069e+00 1.889737e-03 -3.501910e-01 1.041457e+00 1.000006e-03 < Atom coordinates: 3 H -6.959407e-01 -9.838952e-01 -1.739056e+00 -3.682760e-01 -5.206549e-01 -9.202687e-01 < Atom coordinates: 4 H -6.995443e-01 -9.844785e-01 1.704301e+00 -3.701829e-01 -5.209636e-01 9.018771e-01 < Atom coordinates: 5 H 3.499931e+00 9.829709e-01 -1.702613e+00 1.852084e+00 5.201658e-01 -9.009838e-01 < Atom coordinates: 6 H 3.458540e+00 9.905320e-01 1.720193e+00 1.830181e+00 5.241670e-01 9.102871e-01 < Atom coordinates: 7 H 3.515249e+00 -1.966158e+00 2.837622e-07 1.860189e+00 -1.040446e+00 1.501605e-07 > Atom coordinates: 0 C -1.093921e-04 3.779343e-02 -1.605911e-06 -5.788778e-05 1.999942e-02 -8.498115e-07 > Atom coordinates: 1 C 2.822990e+00 -2.834940e-02 3.779393e-03 1.493862e+00 -1.500185e-02 1.999969e-03 > Atom coordinates: 2 H -6.620449e-01 1.968548e+00 1.890051e-03 -3.503390e-01 1.041711e+00 1.000172e-03 > Atom coordinates: 3 H -6.962207e-01 -9.841388e-01 -1.739473e+00 -3.684241e-01 -5.207838e-01 -9.204896e-01 > Atom coordinates: 4 H -6.998278e-01 -9.847244e-01 1.704713e+00 -3.703329e-01 -5.210937e-01 9.020954e-01 > Atom coordinates: 5 H 3.500179e+00 9.833086e-01 -1.703184e+00 1.852215e+00 5.203445e-01 -9.012859e-01 > Atom coordinates: 6 H 3.458773e+00 9.908732e-01 1.720768e+00 1.830304e+00 5.243475e-01 9.105912e-01 > Atom coordinates: 7 H 3.515508e+00 -1.966820e+00 -1.551884e-06 1.860327e+00 -1.040796e+00 -8.212215e-07 < Center of Mass: 1.409688e+00 4.008515e-03 9.965585e-04 7.459748e-01 2.121215e-03 5.273561e-04 > Center of Mass: 1.409688e+00 4.008515e-03 9.965585e-04 7.459748e-01 2.121215e-03 5.273560e-04 < Atom momenta: 0 C -2.731791e-02 -9.154694e-04 -4.899474e-04 -2.276229e+00 -7.628028e-02 -4.082422e-02 < Atom momenta: 1 C 2.715035e-02 -1.056788e-04 1.253231e-05 2.262267e+00 -8.805550e-03 1.044238e-03 < Atom momenta: 2 H -7.693284e-03 1.438234e-02 2.304015e-07 -6.410328e-01 1.198389e+00 1.919790e-05 < Atom momenta: 3 H -7.087821e-03 -6.238466e-03 -1.082028e-02 -5.905834e-01 -5.198120e-01 -9.015854e-01 < Atom momenta: 4 H -7.365727e-03 -6.587728e-03 1.115944e-02 -6.137395e-01 -5.489138e-01 9.298455e-01 < Atom momenta: 5 H 7.408305e-03 6.677265e-03 -1.142875e-02 6.172873e-01 5.563743e-01 -9.522860e-01 < Atom momenta: 6 H 7.276114e-03 6.724261e-03 1.156072e-02 6.062726e-01 5.602902e-01 9.632814e-01 < Atom momenta: 7 H 7.629975e-03 -1.393652e-02 6.062677e-06 6.357576e-01 -1.161242e+00 5.051646e-04 > Atom momenta: 0 C -2.780783e-02 -2.771793e-04 -4.076790e-04 -2.317051e+00 -2.309560e-02 -3.396932e-02 > Atom momenta: 1 C 2.985756e-02 -8.910980e-04 -1.499688e-05 2.487842e+00 -7.424957e-02 -1.249595e-03 > Atom momenta: 2 H -1.365555e-02 2.460276e-02 6.927678e-06 -1.137831e+00 2.049993e+00 5.772397e-04 > Atom momenta: 3 H -1.305516e-02 -1.142915e-02 -1.971752e-02 -1.087804e+00 -9.523188e-01 -1.642937e+00 > Atom momenta: 4 H -1.340813e-02 -1.182877e-02 1.995196e-02 -1.117215e+00 -9.856163e-01 1.662471e+00 > Atom momenta: 5 H 1.267776e-02 1.387333e-02 -2.359403e-02 1.056358e+00 1.155977e+00 -1.965942e+00 > Atom momenta: 6 H 1.222659e-02 1.399440e-02 2.380841e-02 1.018765e+00 1.166065e+00 1.983804e+00 > Atom momenta: 7 H 1.316475e-02 -2.804430e-02 -3.306213e-05 1.096935e+00 -2.336755e+00 -2.754859e-03 < Energy of MO: 0 occ -1.390017e+00 -3.782458e+01 < Energy of MO: 1 occ -9.524260e-01 -2.591704e+01 < Energy of MO: 2 occ -6.903200e-01 -1.878471e+01 < Energy of MO: 3 occ -6.834520e-01 -1.859783e+01 < Energy of MO: 4 occ -5.644549e-01 -1.535972e+01 < Energy of MO: 5 occ -4.971838e-01 -1.352917e+01 < Energy of MO: 6 occ -4.888865e-01 -1.330339e+01 < Energy of MO: 7 unocc 1.396548e-01 3.800232e+00 < Energy of MO: 8 unocc 1.644902e-01 4.476043e+00 < Energy of MO: 9 unocc 2.511164e-01 6.833281e+00 < Energy of MO: 10 unocc 2.563133e-01 6.974695e+00 < Energy of MO: 11 unocc 2.615759e-01 7.117898e+00 < Energy of MO: 12 unocc 2.634891e-01 7.169960e+00 < Energy of MO: 13 unocc 3.419430e-01 9.304817e+00 > Energy of MO: 0 occ -3.401816e+00 -9.256887e+01 > Energy of MO: 1 occ -2.915990e+00 -7.934876e+01 > Energy of MO: 2 occ -2.786233e+00 -7.581785e+01 > Energy of MO: 3 occ -2.781797e+00 -7.569716e+01 > Energy of MO: 4 occ -2.559412e+00 -6.964570e+01 > Energy of MO: 5 occ -2.293837e+00 -6.241897e+01 > Energy of MO: 6 occ -2.287126e+00 -6.223636e+01 > Energy of MO: 7 unocc -2.088085e+00 -5.682015e+01 > Energy of MO: 8 unocc -1.993688e+00 -5.425143e+01 > Energy of MO: 9 unocc -1.992860e+00 -5.422891e+01 > Energy of MO: 10 unocc -1.818222e+00 -4.947675e+01 > Energy of MO: 11 unocc -1.662347e+00 -4.523513e+01 > Energy of MO: 12 unocc -1.642965e+00 -4.470771e+01 > Energy of MO: 13 unocc -1.632819e+00 -4.443162e+01 < Electronic energy(SCF): -5.352305e+00 -1.456448e+02 > Electronic energy(SCF): 1.256608e+01 3.419430e+02 < Core repulsion energy: 2.668887e+01 7.262468e+02 > Core repulsion energy: 2.666870e+01 7.256981e+02 < Total Dipole moment(SCF): 1.298229e-01 -2.686230e-02 -9.149921e-03 1.328883e-01 3.299770e-01 -6.827717e-02 -2.325678e-02 3.377684e-01 > Total Dipole moment(SCF): 6.903552e+00 -1.585080e-01 8.206133e-04 6.905372e+00 1.754708e+01 -4.028872e-01 2.085791e-03 1.755171e+01 < Electronic Dipole moment(SCF): 1.574890e-01 -1.565399e-02 4.934975e-03 1.583419e-01 4.002971e-01 -3.978849e-02 1.254346e-02 4.024652e-01 > Electronic Dipole moment(SCF): 6.931495e+00 -1.473180e-01 1.491233e-02 6.933076e+00 1.761811e+01 -3.744451e-01 3.790338e-02 1.762213e+01 < Core Dipole moment: -2.766603e-02 -1.120831e-02 -1.408490e-02 3.300636e-02 -7.032004e-02 -2.848868e-02 -3.580024e-02 8.389381e-02 > Core Dipole moment: -2.794239e-02 -1.118997e-02 -1.409172e-02 3.323506e-02 -7.102249e-02 -2.844207e-02 -3.581758e-02 8.447511e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -5.138143e-02 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -5.246807e-02 < Mulliken charge(SCF): 0 2 H 1.000000e+00 2.317345e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 1.212612e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 1.478903e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 1.570888e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 1.591677e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 2.213525e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -5.389355e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.795793e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Core kinetic: 1.157056e-02 3.148536e-01 < Core repulsion: 2.668887e+01 7.262468e+02 > Core kinetic: 3.863354e-02 1.051280e+00 > Core repulsion: 2.666870e+01 7.256981e+02 < (inc. core rep.): -5.352305e+00 -1.456448e+02 < Total: -5.340734e+00 -1.453299e+02 < Error: 5.952526e-06 1.619778e-04 > (inc. core rep.): 1.256608e+01 3.419430e+02 > Total: 1.260471e+01 3.429943e+02 > Error: 1.676040e-03 4.560774e-02 < Atom coordinates: 0 C -4.298900e-04 3.778012e-02 -7.710089e-06 -2.274880e-04 1.999238e-02 -4.080003e-06 < Atom coordinates: 1 C 2.823300e+00 -2.834756e-02 3.779650e-03 1.494026e+00 -1.500088e-02 2.000104e-03 < Atom coordinates: 2 H -6.628473e-01 1.970092e+00 1.889769e-03 -3.507637e-01 1.042528e+00 1.000023e-03 < Atom coordinates: 3 H -6.969378e-01 -9.847727e-01 -1.740578e+00 -3.688036e-01 -5.211193e-01 -9.210741e-01 < Atom coordinates: 4 H -7.005804e-01 -9.854052e-01 1.705870e+00 -3.707312e-01 -5.214539e-01 9.027078e-01 < Atom coordinates: 5 H 3.500974e+00 9.839102e-01 -1.704220e+00 1.852635e+00 5.206628e-01 -9.018345e-01 < Atom coordinates: 6 H 3.459564e+00 9.914779e-01 1.721819e+00 1.830722e+00 5.246675e-01 9.111476e-01 < Atom coordinates: 7 H 3.516322e+00 -1.968118e+00 1.137274e-06 1.860757e+00 -1.041483e+00 6.018194e-07 > Atom coordinates: 0 C -4.375997e-04 3.779016e-02 -6.415467e-06 -2.315678e-04 1.999769e-02 -3.394919e-06 > Atom coordinates: 1 C 2.823343e+00 -2.835992e-02 3.779216e-03 1.494049e+00 -1.500742e-02 1.999875e-03 > Atom coordinates: 2 H -6.639657e-01 1.972009e+00 1.891026e-03 -3.513555e-01 1.043542e+00 1.000688e-03 > Atom coordinates: 3 H -6.980572e-01 -9.857464e-01 -1.742247e+00 -3.693959e-01 -5.216345e-01 -9.219573e-01 > Atom coordinates: 4 H -7.017139e-01 -9.863883e-01 1.707520e+00 -3.713310e-01 -5.219742e-01 9.035806e-01 > Atom coordinates: 5 H 3.501962e+00 9.852600e-01 -1.706502e+00 1.853158e+00 5.213772e-01 -9.030421e-01 > Atom coordinates: 6 H 3.460492e+00 9.928417e-01 1.724117e+00 1.831214e+00 5.253892e-01 9.123634e-01 > Atom coordinates: 7 H 3.517360e+00 -1.970765e+00 -6.201997e-06 1.861307e+00 -1.042884e+00 -3.281955e-06 < Center of Mass: 1.409688e+00 4.008517e-03 9.965593e-04 7.459748e-01 2.121216e-03 5.273565e-04 > Center of Mass: 1.409688e+00 4.008517e-03 9.965592e-04 7.459748e-01 2.121216e-03 5.273564e-04 < Atom momenta: 0 C -5.463745e-02 -1.824757e-03 -9.781229e-04 -4.552594e+00 -1.520455e-01 -8.150081e-02 < Atom momenta: 1 C 5.430286e-02 -2.130268e-04 2.531440e-05 4.524714e+00 -1.775018e-02 2.109289e-03 < Atom momenta: 2 H -1.537150e-02 2.872829e-02 4.761692e-07 -1.280810e+00 2.393747e+00 3.967617e-05 < Atom momenta: 3 H -1.416375e-02 -1.246290e-02 -2.161666e-02 -1.180176e+00 -1.038455e+00 -1.801180e+00 < Atom momenta: 4 H -1.471850e-02 -1.316004e-02 2.229326e-02 -1.226400e+00 -1.096543e+00 1.857556e+00 < Atom momenta: 5 H 1.480349e-02 1.333870e-02 -2.283071e-02 1.233481e+00 1.111430e+00 -1.902339e+00 < Atom momenta: 6 H 1.453958e-02 1.343247e-02 2.309427e-02 1.211492e+00 1.119243e+00 1.924300e+00 < Atom momenta: 7 H 1.524528e-02 -2.783874e-02 1.217338e-05 1.270293e+00 -2.319626e+00 1.014331e-03 > Atom momenta: 0 C -5.562354e-02 -5.474887e-04 -8.132904e-04 -4.634758e+00 -4.561878e-02 -6.776636e-02 > Atom momenta: 1 C 5.973428e-02 -1.784078e-03 -2.964578e-05 4.977280e+00 -1.486560e-01 -2.470195e-03 > Atom momenta: 2 H -2.728441e-02 4.914275e-02 1.384345e-05 -2.273438e+00 4.094755e+00 1.153487e-03 > Atom momenta: 3 H -2.608712e-02 -2.283175e-02 -3.938968e-02 -2.173675e+00 -1.902425e+00 -3.282093e+00 > Atom momenta: 4 H -2.679171e-02 -2.362921e-02 3.985662e-02 -2.232384e+00 -1.968873e+00 3.321001e+00 > Atom momenta: 5 H 2.532737e-02 2.771222e-02 -4.712964e-02 2.110370e+00 2.309084e+00 -3.927016e+00 > Atom momenta: 6 H 2.442626e-02 2.795398e-02 4.755780e-02 2.035286e+00 2.329229e+00 3.962691e+00 > Atom momenta: 7 H 2.629887e-02 -5.601642e-02 -6.600669e-05 2.191318e+00 -4.667495e+00 -5.499921e-03 < Energy of MO: 0 occ -1.388361e+00 -3.777954e+01 < Energy of MO: 1 occ -9.515045e-01 -2.589196e+01 < Energy of MO: 2 occ -6.898921e-01 -1.877307e+01 < Energy of MO: 3 occ -6.830351e-01 -1.858648e+01 < Energy of MO: 4 occ -5.644784e-01 -1.536036e+01 < Energy of MO: 5 occ -4.970986e-01 -1.352685e+01 < Energy of MO: 6 occ -4.888082e-01 -1.330125e+01 < Energy of MO: 7 unocc 1.390935e-01 3.784957e+00 < Energy of MO: 8 unocc 1.638792e-01 4.459416e+00 < Energy of MO: 9 unocc 2.505408e-01 6.817617e+00 < Energy of MO: 10 unocc 2.557026e-01 6.958079e+00 < Energy of MO: 11 unocc 2.609057e-01 7.099662e+00 < Energy of MO: 12 unocc 2.629027e-01 7.154003e+00 < Energy of MO: 13 unocc 3.416053e-01 9.295628e+00 > Energy of MO: 0 occ -3.397522e+00 -9.245202e+01 > Energy of MO: 1 occ -2.913193e+00 -7.927265e+01 > Energy of MO: 2 occ -2.783923e+00 -7.575501e+01 > Energy of MO: 3 occ -2.779502e+00 -7.563470e+01 > Energy of MO: 4 occ -2.557220e+00 -6.958605e+01 > Energy of MO: 5 occ -2.291499e+00 -6.235537e+01 > Energy of MO: 6 occ -2.284802e+00 -6.217313e+01 > Energy of MO: 7 unocc -2.086183e+00 -5.676839e+01 > Energy of MO: 8 unocc -1.992272e+00 -5.421291e+01 > Energy of MO: 9 unocc -1.991437e+00 -5.419020e+01 > Energy of MO: 10 unocc -1.816751e+00 -4.943669e+01 > Energy of MO: 11 unocc -1.660937e+00 -4.519675e+01 > Energy of MO: 12 unocc -1.642023e+00 -4.468209e+01 > Energy of MO: 13 unocc -1.631885e+00 -4.440620e+01 < Electronic energy(SCF): -5.366686e+00 -1.460361e+02 > Electronic energy(SCF): 1.251604e+01 3.405814e+02 < Core repulsion energy: 2.665841e+01 7.254182e+02 > Core repulsion energy: 2.661328e+01 7.241899e+02 < Total Dipole moment(SCF): 1.298812e-01 -2.681185e-02 -9.123130e-03 1.329332e-01 3.301252e-01 -6.814894e-02 -2.318869e-02 3.378826e-01 > Total Dipole moment(SCF): 6.910485e+00 -1.584218e-01 8.949657e-04 6.912301e+00 1.756470e+01 -4.026682e-01 2.274776e-03 1.756932e+01 < Electronic Dipole moment(SCF): 1.575212e-01 -1.576211e-02 4.887621e-03 1.583833e-01 4.003790e-01 -4.006329e-02 1.242310e-02 4.025702e-01 > Electronic Dipole moment(SCF): 6.938748e+00 -1.474133e-01 1.492111e-02 6.940330e+00 1.763654e+01 -3.746873e-01 3.792570e-02 1.764056e+01 < Core Dipole moment: -2.763998e-02 -1.104974e-02 -1.401075e-02 3.289934e-02 -7.025384e-02 -2.808564e-02 -3.561178e-02 8.362180e-02 > Core Dipole moment: -2.826306e-02 -1.100854e-02 -1.402615e-02 3.341738e-02 -7.183754e-02 -2.798091e-02 -3.565092e-02 8.493852e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -5.109287e-02 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -5.216784e-02 < Mulliken charge(SCF): 0 2 H 1.000000e+00 2.306217e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 1.204253e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 1.469453e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 1.560947e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 1.581391e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 2.203809e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -5.404159e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.796459e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Core kinetic: 2.594474e-02 7.059980e-01 < Core repulsion: 2.665841e+01 7.254182e+02 > Core kinetic: 8.659296e-02 2.356333e+00 > Core repulsion: 2.661328e+01 7.241899e+02 < (inc. core rep.): -5.366686e+00 -1.460361e+02 < Total: -5.340741e+00 -1.453301e+02 < Error: 1.328070e-05 3.613892e-04 > (inc. core rep.): 1.251604e+01 3.405814e+02 > Total: 1.260263e+01 3.429378e+02 > Error: 3.754289e-03 1.021602e-01 < Atom coordinates: 0 C -9.672766e-04 3.776220e-02 -1.732157e-05 -5.118607e-04 1.998290e-02 -9.166178e-06 < Atom coordinates: 1 C 2.823834e+00 -2.834966e-02 3.779900e-03 1.494309e+00 -1.500199e-02 2.000237e-03 < Atom coordinates: 2 H -6.646486e-01 1.973458e+00 1.889826e-03 -3.517169e-01 1.044309e+00 1.000053e-03 < Atom coordinates: 3 H -6.985977e-01 -9.862331e-01 -1.743111e+00 -3.696820e-01 -5.218921e-01 -9.224145e-01 < Atom coordinates: 4 H -7.023052e-01 -9.869471e-01 1.708483e+00 -3.716439e-01 -5.222699e-01 9.040901e-01 < Atom coordinates: 5 H 3.502708e+00 9.854731e-01 -1.706895e+00 1.853553e+00 5.214899e-01 -9.032501e-01 < Atom coordinates: 6 H 3.461268e+00 9.930518e-01 1.724525e+00 1.831624e+00 5.255004e-01 9.125795e-01 < Atom coordinates: 7 H 3.518108e+00 -1.971380e+00 2.567318e-06 1.861703e+00 -1.043210e+00 1.358566e-06 > Atom coordinates: 0 C -9.847154e-04 3.778481e-02 -1.440431e-05 -5.210889e-04 1.999486e-02 -7.622431e-06 > Atom coordinates: 1 C 2.823930e+00 -2.837747e-02 3.778926e-03 1.494360e+00 -1.501671e-02 1.999722e-03 > Atom coordinates: 2 H -6.671630e-01 1.977767e+00 1.892648e-03 -3.530475e-01 1.046589e+00 1.001546e-03 > Atom coordinates: 3 H -7.011143e-01 -9.884217e-01 -1.746862e+00 -3.710137e-01 -5.230502e-01 -9.243997e-01 > Atom coordinates: 4 H -7.048535e-01 -9.891570e-01 1.712190e+00 -3.729924e-01 -5.234393e-01 9.060519e-01 > Atom coordinates: 5 H 3.504930e+00 9.885070e-01 -1.712024e+00 1.854729e+00 5.230954e-01 -9.059643e-01 > Atom coordinates: 6 H 3.463355e+00 9.961170e-01 1.729689e+00 1.832728e+00 5.271224e-01 9.153121e-01 > Atom coordinates: 7 H 3.520442e+00 -1.977328e+00 -1.393382e-05 1.862937e+00 -1.046357e+00 -7.373460e-06 < Center of Mass: 1.409688e+00 4.008519e-03 9.965607e-04 7.459748e-01 2.121217e-03 5.273572e-04 > Center of Mass: 1.409688e+00 4.008520e-03 9.965604e-04 7.459748e-01 2.121217e-03 5.273571e-04 < Atom momenta: 0 C -8.196009e-02 -2.721782e-03 -1.462779e-03 -6.829217e+00 -2.267889e-01 -1.218842e-01 < Atom momenta: 1 C 8.145952e-02 -3.236806e-04 3.859161e-05 6.787507e+00 -2.697026e-02 3.215595e-03 < Atom momenta: 2 H -2.301974e-02 4.300183e-02 7.522550e-07 -1.918089e+00 3.583071e+00 6.268066e-05 < Atom momenta: 3 H -2.121597e-02 -1.865940e-02 -3.236547e-02 -1.767793e+00 -1.554770e+00 -2.696810e+00 < Atom momenta: 4 H -2.204547e-02 -1.970166e-02 3.337607e-02 -1.836910e+00 -1.641615e+00 2.781018e+00 < Atom momenta: 5 H 2.217253e-02 1.996862e-02 -3.417930e-02 1.847497e+00 1.663859e+00 -2.847946e+00 < Atom momenta: 6 H 2.177787e-02 2.010875e-02 3.457375e-02 1.814612e+00 1.675535e+00 2.880812e+00 < Atom momenta: 7 H 2.283136e-02 -4.167268e-02 1.837989e-05 1.902393e+00 -3.472322e+00 1.531481e-03 > Atom momenta: 0 C -8.345470e-02 -8.042162e-04 -1.214809e-03 -6.953753e+00 -6.701026e-02 -1.012223e-01 > Atom momenta: 1 C 8.964870e-02 -2.680755e-03 -4.360469e-05 7.469860e+00 -2.233704e-01 -3.633304e-03 > Atom momenta: 2 H -4.086020e-02 7.355805e-02 2.073520e-05 -3.404622e+00 6.129128e+00 1.727733e-03 > Atom momenta: 3 H -3.907289e-02 -3.418158e-02 -5.897164e-02 -3.255697e+00 -2.848135e+00 -4.913735e+00 > Atom momenta: 4 H -4.012643e-02 -3.537338e-02 5.966729e-02 -3.343482e+00 -2.947441e+00 4.971699e+00 > Atom momenta: 5 H 3.792101e-02 4.148271e-02 -7.054922e-02 3.159718e+00 3.456492e+00 -5.878421e+00 > Atom momenta: 6 H 3.657240e-02 4.184439e-02 7.118997e-02 3.047347e+00 3.486629e+00 5.931811e+00 > Atom momenta: 7 H 3.937210e-02 -8.384522e-02 -9.871816e-05 3.280629e+00 -6.986293e+00 -8.225561e-03 < Energy of MO: 0 occ -1.386055e+00 -3.771679e+01 < Energy of MO: 1 occ -9.502190e-01 -2.585698e+01 < Energy of MO: 2 occ -6.892916e-01 -1.875673e+01 < Energy of MO: 3 occ -6.824502e-01 -1.857056e+01 < Energy of MO: 4 occ -5.645091e-01 -1.536120e+01 < Energy of MO: 5 occ -4.969771e-01 -1.352354e+01 < Energy of MO: 6 occ -4.886968e-01 -1.329822e+01 < Energy of MO: 7 unocc 1.383087e-01 3.763600e+00 < Energy of MO: 8 unocc 1.630255e-01 4.436185e+00 < Energy of MO: 9 unocc 2.497349e-01 6.795688e+00 < Energy of MO: 10 unocc 2.548516e-01 6.934920e+00 < Energy of MO: 11 unocc 2.599680e-01 7.074147e+00 < Energy of MO: 12 unocc 2.620853e-01 7.131762e+00 < Energy of MO: 13 unocc 3.411339e-01 9.282801e+00 > Energy of MO: 0 occ -3.391562e+00 -9.228984e+01 > Energy of MO: 1 occ -2.909306e+00 -7.916687e+01 > Energy of MO: 2 occ -2.780704e+00 -7.566740e+01 > Energy of MO: 3 occ -2.776302e+00 -7.554763e+01 > Energy of MO: 4 occ -2.554160e+00 -6.950279e+01 > Energy of MO: 5 occ -2.288237e+00 -6.226661e+01 > Energy of MO: 6 occ -2.281560e+00 -6.208490e+01 > Energy of MO: 7 unocc -2.083539e+00 -5.669644e+01 > Energy of MO: 8 unocc -1.990305e+00 -5.415940e+01 > Energy of MO: 9 unocc -1.989461e+00 -5.413643e+01 > Energy of MO: 10 unocc -1.814703e+00 -4.938097e+01 > Energy of MO: 11 unocc -1.658976e+00 -4.514339e+01 > Energy of MO: 12 unocc -1.640717e+00 -4.464654e+01 > Energy of MO: 13 unocc -1.630589e+00 -4.437093e+01 < Electronic energy(SCF): -5.386656e+00 -1.465795e+02 > Electronic energy(SCF): 1.244657e+01 3.386912e+02 < Core repulsion energy: 2.661601e+01 7.242642e+02 > Core repulsion energy: 2.653634e+01 7.220963e+02 < Total Dipole moment(SCF): 1.299638e-01 -2.673946e-02 -9.084811e-03 1.329967e-01 3.303350e-01 -6.796493e-02 -2.309129e-02 3.380439e-01 > Total Dipole moment(SCF): 6.920194e+00 -1.583050e-01 9.975556e-04 6.922004e+00 1.758938e+01 -4.023712e-01 2.535534e-03 1.759398e+01 < Electronic Dipole moment(SCF): 1.575674e-01 -1.591073e-02 4.822575e-03 1.584421e-01 4.004965e-01 -4.044106e-02 1.225776e-02 4.027197e-01 > Electronic Dipole moment(SCF): 6.948908e+00 -1.475494e-01 1.493243e-02 6.950490e+00 1.766237e+01 -3.750332e-01 3.795445e-02 1.766639e+01 < Core Dipole moment: -2.760364e-02 -1.082872e-02 -1.390739e-02 3.275114e-02 -7.016146e-02 -2.752387e-02 -3.534906e-02 8.324512e-02 > Core Dipole moment: -2.871441e-02 -1.075560e-02 -1.393487e-02 3.368057e-02 -7.298477e-02 -2.733802e-02 -3.541891e-02 8.560750e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -5.069318e-02 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -5.175206e-02 < Mulliken charge(SCF): 0 2 H 1.000000e+00 2.290812e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 1.192672e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 1.456361e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 1.547174e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 1.567138e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 2.190367e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -5.425021e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.797393e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Core kinetic: 4.590410e-02 1.249124e+00 < Core repulsion: 2.661601e+01 7.242642e+02 > Core kinetic: 1.531239e-01 4.166746e+00 > Core repulsion: 2.653634e+01 7.220963e+02 < (inc. core rep.): -5.386656e+00 -1.465795e+02 < Total: -5.340752e+00 -1.453304e+02 < Error: 2.333351e-05 6.349421e-04 > (inc. core rep.): 1.244657e+01 3.386912e+02 > Total: 1.259970e+01 3.428579e+02 > Error: 6.688851e-03 1.820144e-01 < Atom coordinates: 0 C -1.719660e-03 3.773729e-02 -3.072921e-05 -9.100050e-04 1.996971e-02 -1.626120e-05 < Atom coordinates: 1 C 2.824582e+00 -2.835265e-02 3.780257e-03 1.494704e+00 -1.500358e-02 2.000426e-03 < Atom coordinates: 2 H -6.671655e-01 1.978158e+00 1.889910e-03 -3.530488e-01 1.046796e+00 1.000098e-03 < Atom coordinates: 3 H -7.009176e-01 -9.882730e-01 -1.746649e+00 -3.709096e-01 -5.229715e-01 -9.242869e-01 < Atom coordinates: 4 H -7.047158e-01 -9.891009e-01 1.712131e+00 -3.729195e-01 -5.234096e-01 9.060209e-01 < Atom coordinates: 5 H 3.505133e+00 9.876560e-01 -1.710632e+00 1.854836e+00 5.226450e-01 -9.052273e-01 < Atom coordinates: 6 H 3.463649e+00 9.952500e-01 1.728305e+00 1.832884e+00 5.266636e-01 9.145796e-01 < Atom coordinates: 7 H 3.520605e+00 -1.975936e+00 4.585086e-06 1.863024e+00 -1.045620e+00 2.426323e-06 > Atom coordinates: 0 C -1.750890e-03 3.777751e-02 -2.553238e-05 -9.265310e-04 1.999099e-02 -1.351115e-05 > Atom coordinates: 1 C 2.824754e+00 -2.840210e-02 3.778530e-03 1.494795e+00 -1.502974e-02 1.999512e-03 > Atom coordinates: 2 H -6.716306e-01 1.985808e+00 1.894915e-03 -3.554116e-01 1.050844e+00 1.002746e-03 > Atom coordinates: 3 H -7.053867e-01 -9.921584e-01 -1.753309e+00 -3.732746e-01 -5.250276e-01 -9.278112e-01 > Atom coordinates: 4 H -7.092410e-01 -9.930239e-01 1.718713e+00 -3.753142e-01 -5.254856e-01 9.095035e-01 > Atom coordinates: 5 H 3.509076e+00 9.930416e-01 -1.719736e+00 1.856923e+00 5.254950e-01 -9.100453e-01 > Atom coordinates: 6 H 3.467353e+00 1.000691e+00 1.737471e+00 1.834844e+00 5.295429e-01 9.194301e-01 > Atom coordinates: 7 H 3.524746e+00 -1.986493e+00 -2.472015e-05 1.865215e+00 -1.051207e+00 -1.308134e-05 < Center of Mass: 1.409688e+00 4.008523e-03 9.965626e-04 7.459748e-01 2.121219e-03 5.273582e-04 > Center of Mass: 1.409688e+00 4.008525e-03 9.965621e-04 7.459748e-01 2.121220e-03 5.273579e-04 < Atom momenta: 0 C -1.092870e-01 -3.600646e-03 -1.942215e-03 -9.106192e+00 -3.000191e-01 -1.618325e-01 < Atom momenta: 1 C 1.086220e-01 -4.392142e-04 5.260368e-05 9.050782e+00 -3.659695e-02 4.383132e-03 < Atom momenta: 2 H -3.062331e-02 5.716767e-02 1.072839e-06 -2.551647e+00 4.763421e+00 8.939290e-05 < Atom momenta: 3 H -2.823287e-02 -2.481429e-02 -4.304342e-02 -2.352467e+00 -2.067618e+00 -3.586536e+00 < Atom momenta: 4 H -2.933399e-02 -2.619758e-02 4.438296e-02 -2.444216e+00 -2.182879e+00 3.698152e+00 < Atom momenta: 5 H 2.950262e-02 2.655164e-02 -4.544848e-02 2.458267e+00 2.212381e+00 -3.786935e+00 < Atom momenta: 6 H 2.897862e-02 2.673747e-02 4.597275e-02 2.414606e+00 2.227865e+00 3.830619e+00 < Atom momenta: 7 H 3.037393e-02 -5.540505e-02 2.472815e-05 2.530868e+00 -4.616553e+00 2.060440e-03 > Atom momenta: 0 C -1.113083e-01 -1.040963e-03 -1.610290e-03 -9.274614e+00 -8.673690e-02 -1.341753e-01 > Atom momenta: 1 C 1.196182e-01 -3.582807e-03 -5.654399e-05 9.967028e+00 -2.985327e-01 -4.711454e-03 > Atom momenta: 2 H -5.435705e-02 9.778841e-02 2.759044e-05 -4.529230e+00 8.148091e+00 2.298938e-03 > Atom momenta: 3 H -5.198994e-02 -4.545305e-02 -7.841969e-02 -4.331993e+00 -3.787316e+00 -6.534217e+00 > Atom momenta: 4 H -5.338848e-02 -4.703402e-02 7.933844e-02 -4.448525e+00 -3.919048e+00 6.610771e+00 > Atom momenta: 5 H 5.043152e-02 5.515177e-02 -9.379675e-02 4.202140e+00 4.595449e+00 -7.815491e+00 > Atom momenta: 6 H 4.863904e-02 5.563224e-02 9.464833e-02 4.052784e+00 4.635483e+00 7.886448e+00 > Atom momenta: 7 H 5.235497e-02 -1.114616e-01 -1.310851e-04 4.362409e+00 -9.287390e+00 -1.092250e-02 < Energy of MO: 0 occ -1.383110e+00 -3.763664e+01 < Energy of MO: 1 occ -9.485747e-01 -2.581224e+01 < Energy of MO: 2 occ -6.885172e-01 -1.873566e+01 < Energy of MO: 3 occ -6.816965e-01 -1.855006e+01 < Energy of MO: 4 occ -5.645448e-01 -1.536217e+01 < Energy of MO: 5 occ -4.968174e-01 -1.351920e+01 < Energy of MO: 6 occ -4.885505e-01 -1.329424e+01 < Energy of MO: 7 unocc 1.373007e-01 3.736173e+00 < Energy of MO: 8 unocc 1.619305e-01 4.406387e+00 < Energy of MO: 9 unocc 2.486987e-01 6.767491e+00 < Energy of MO: 10 unocc 2.537639e-01 6.905322e+00 < Energy of MO: 11 unocc 2.587639e-01 7.041379e+00 < Energy of MO: 12 unocc 2.610402e-01 7.103324e+00 < Energy of MO: 13 unocc 3.405299e-01 9.266366e+00 > Energy of MO: 0 occ -3.383978e+00 -9.208347e+01 > Energy of MO: 1 occ -2.904348e+00 -7.903196e+01 > Energy of MO: 2 occ -2.776580e+00 -7.555518e+01 > Energy of MO: 3 occ -2.772204e+00 -7.543612e+01 > Energy of MO: 4 occ -2.550233e+00 -6.939592e+01 > Energy of MO: 5 occ -2.284051e+00 -6.215268e+01 > Energy of MO: 6 occ -2.277400e+00 -6.197170e+01 > Energy of MO: 7 unocc -2.080165e+00 -5.660462e+01 > Energy of MO: 8 unocc -1.987796e+00 -5.409112e+01 > Energy of MO: 9 unocc -1.986942e+00 -5.406786e+01 > Energy of MO: 10 unocc -1.812083e+00 -4.930967e+01 > Energy of MO: 11 unocc -1.656468e+00 -4.507514e+01 > Energy of MO: 12 unocc -1.639048e+00 -4.460113e+01 > Energy of MO: 13 unocc -1.628933e+00 -4.432589e+01 < Electronic energy(SCF): -5.412052e+00 -1.472706e+02 > Electronic energy(SCF): 1.235827e+01 3.362884e+02 < Core repulsion energy: 2.656187e+01 7.227909e+02 > Core repulsion energy: 2.643853e+01 7.194347e+02 < Total Dipole moment(SCF): 1.300711e-01 -2.664367e-02 -9.034304e-03 1.330789e-01 3.306078e-01 -6.772146e-02 -2.296291e-02 3.382529e-01 > Total Dipole moment(SCF): 6.932664e+00 -1.581608e-01 1.126927e-03 6.934468e+00 1.762108e+01 -4.020047e-01 2.864363e-03 1.762566e+01 < Electronic Dipole moment(SCF): 1.576282e-01 -1.609745e-02 4.740927e-03 1.585189e-01 4.006510e-01 -4.091565e-02 1.205024e-02 4.029150e-01 > Electronic Dipole moment(SCF): 6.961963e+00 -1.477286e-01 1.494532e-02 6.963546e+00 1.769555e+01 -3.754887e-01 3.798723e-02 1.769957e+01 < Core Dipole moment: -2.755710e-02 -1.054621e-02 -1.377523e-02 3.256337e-02 -7.004317e-02 -2.680581e-02 -3.501315e-02 8.276785e-02 > Core Dipole moment: -2.929881e-02 -1.043223e-02 -1.381839e-02 3.403233e-02 -7.447015e-02 -2.651609e-02 -3.512286e-02 8.650157e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -5.018607e-02 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -5.122458e-02 < Mulliken charge(SCF): 0 2 H 1.000000e+00 2.271270e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 1.177981e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 1.439746e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 1.529694e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 1.549040e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 2.173332e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -5.451963e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.798595e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Core kinetic: 7.128787e-02 1.939857e+00 < Core repulsion: 2.656187e+01 7.227909e+02 > Core kinetic: 2.376324e-01 6.466358e+00 > Core repulsion: 2.643853e+01 7.194347e+02 < (inc. core rep.): -5.412052e+00 -1.472706e+02 < Total: -5.340764e+00 -1.453308e+02 < Error: 3.591498e-05 9.773042e-04 > (inc. core rep.): 1.235827e+01 3.362884e+02 > Total: 1.259590e+01 3.427547e+02 > Error: 1.048025e-02 2.851844e-01 < Atom coordinates: 0 C -2.687078e-03 3.770554e-02 -4.788536e-05 -1.421940e-03 1.995291e-02 -2.533984e-05 < Atom coordinates: 1 C 2.825544e+00 -2.835657e-02 3.780728e-03 1.495213e+00 -1.500565e-02 2.000675e-03 < Atom coordinates: 2 H -6.703931e-01 1.984182e+00 1.890027e-03 -3.547567e-01 1.049984e+00 1.000159e-03 < Atom coordinates: 3 H -7.038938e-01 -9.908879e-01 -1.751185e+00 -3.724845e-01 -5.243553e-01 -9.266872e-01 < Atom coordinates: 4 H -7.078079e-01 -9.918615e-01 1.716808e+00 -3.745558e-01 -5.248705e-01 9.084958e-01 < Atom coordinates: 5 H 3.508243e+00 9.904538e-01 -1.715421e+00 1.856482e+00 5.241256e-01 -9.077616e-01 < Atom coordinates: 6 H 3.466704e+00 9.980674e-01 1.733149e+00 1.834501e+00 5.281545e-01 9.171431e-01 < Atom coordinates: 7 H 3.523806e+00 -1.981774e+00 7.205974e-06 1.864718e+00 -1.048709e+00 3.813237e-06 > Atom coordinates: 0 C -2.736325e-03 3.776843e-02 -3.974474e-05 -1.448001e-03 1.998619e-02 -2.103201e-05 > Atom coordinates: 1 C 2.825813e+00 -2.843385e-02 3.778037e-03 1.495356e+00 -1.504655e-02 1.999251e-03 > Atom coordinates: 2 H -6.773597e-01 1.996111e+00 1.897824e-03 -3.584433e-01 1.056296e+00 1.004285e-03 > Atom coordinates: 3 H -7.108669e-01 -9.969480e-01 -1.761573e+00 -3.761745e-01 -5.275622e-01 -9.321841e-01 > Atom coordinates: 4 H -7.148685e-01 -9.979799e-01 1.727073e+00 -3.782921e-01 -5.281082e-01 9.139275e-01 > Atom coordinates: 5 H 3.514390e+00 9.988528e-01 -1.729619e+00 1.859735e+00 5.285701e-01 -9.152751e-01 > Atom coordinates: 6 H 3.472479e+00 1.006553e+00 1.747444e+00 1.837557e+00 5.326448e-01 9.247075e-01 > Atom coordinates: 7 H 3.530263e+00 -1.998237e+00 -3.852357e-05 1.868135e+00 -1.057421e+00 -2.038579e-05 < Center of Mass: 1.409688e+00 4.008529e-03 9.965650e-04 7.459748e-01 2.121222e-03 5.273595e-04 > Center of Mass: 1.409688e+00 4.008531e-03 9.965642e-04 7.459748e-01 2.121223e-03 5.273591e-04 < Atom momenta: 0 C -1.366187e-01 -4.455726e-03 -2.414798e-03 -1.138357e+01 -3.712675e-01 -2.012098e-01 < Atom momenta: 1 C 1.357913e-01 -5.611103e-04 6.758129e-05 1.131463e+01 -4.675378e-02 5.631122e-03 < Atom momenta: 2 H -3.816795e-02 7.119155e-02 1.450822e-06 -3.180295e+00 5.931942e+00 1.208878e-04 < Atom momenta: 3 H -3.520308e-02 -3.091427e-02 -5.362785e-02 -2.933250e+00 -2.575891e+00 -4.468470e+00 < Atom momenta: 4 H -3.657170e-02 -3.263323e-02 5.528965e-02 -3.047289e+00 -2.719121e+00 4.606938e+00 < Atom momenta: 5 H 3.678125e-02 3.307279e-02 -5.661289e-02 3.064750e+00 2.755747e+00 -4.717195e+00 < Atom momenta: 6 H 3.612979e-02 3.330350e-02 5.726559e-02 3.010467e+00 2.774970e+00 4.771580e+00 < Atom momenta: 7 H 3.785906e-02 -6.900350e-02 3.126161e-05 3.154556e+00 -5.749626e+00 2.604833e-03 > Atom momenta: 0 C -1.391902e-01 -1.251784e-03 -1.997909e-03 -1.159784e+01 -1.043032e-01 -1.664732e-01 > Atom momenta: 1 C 1.496583e-01 -4.491718e-03 -6.815179e-05 1.247008e+01 -3.742665e-01 -5.678658e-03 > Atom momenta: 2 H -6.774996e-02 1.217760e-01 3.439615e-05 -5.645177e+00 1.014683e+01 2.866014e-03 > Atom momenta: 3 H -6.481635e-02 -5.662153e-02 -9.769166e-02 -5.400737e+00 -4.717915e+00 -8.140029e+00 > Atom momenta: 4 H -6.655471e-02 -5.858490e-02 9.882622e-02 -5.545584e+00 -4.881510e+00 8.234565e+00 > Atom momenta: 5 H 6.283270e-02 6.868775e-02 -1.168185e-01 5.235453e+00 5.723316e+00 -9.733750e+00 > Atom momenta: 6 H 6.060109e-02 6.928553e-02 1.178786e-01 5.049506e+00 5.773126e+00 9.822081e+00 > Atom momenta: 7 H 6.521908e-02 -1.387994e-01 -1.630020e-04 5.434295e+00 -1.156528e+01 -1.358193e-02 MPI processes: 2 MKL_NUM_THREADS:4 OMP_NUM_THREADS:2 command: mpirun -np 2 ../src/molds c2h6_zindos_force.in > temp.dat command: diff c2h6_zindos_force.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < Energy of MO: 0 occ -1.391346e+00 -3.786076e+01 < Energy of MO: 1 occ -9.531654e-01 -2.593716e+01 < Energy of MO: 2 occ -6.906617e-01 -1.879401e+01 < Energy of MO: 3 occ -6.837851e-01 -1.860689e+01 < Energy of MO: 4 occ -5.644350e-01 -1.535918e+01 < Energy of MO: 5 occ -4.972510e-01 -1.353100e+01 < Energy of MO: 6 occ -4.889483e-01 -1.330507e+01 < Energy of MO: 7 unocc 1.401040e-01 3.812454e+00 < Energy of MO: 8 unocc 1.649796e-01 4.489360e+00 < Energy of MO: 9 unocc 2.515771e-01 6.845815e+00 < Energy of MO: 10 unocc 2.568032e-01 6.988027e+00 < Energy of MO: 11 unocc 2.621120e-01 7.132488e+00 < Energy of MO: 12 unocc 2.639601e-01 7.182778e+00 < Energy of MO: 13 unocc 3.422138e-01 9.312185e+00 > Energy of MO: 0 occ -3.405265e+00 -9.266272e+01 > Energy of MO: 1 occ -2.918231e+00 -7.940974e+01 > Energy of MO: 2 occ -2.788078e+00 -7.586807e+01 > Energy of MO: 3 occ -2.783632e+00 -7.574708e+01 > Energy of MO: 4 occ -2.561160e+00 -6.969326e+01 > Energy of MO: 5 occ -2.295700e+00 -6.246968e+01 > Energy of MO: 6 occ -2.288979e+00 -6.228680e+01 > Energy of MO: 7 unocc -2.089608e+00 -5.686158e+01 > Energy of MO: 8 unocc -1.994820e+00 -5.428225e+01 > Energy of MO: 9 unocc -1.993998e+00 -5.425988e+01 > Energy of MO: 10 unocc -1.819395e+00 -4.950866e+01 > Energy of MO: 11 unocc -1.663471e+00 -4.526571e+01 > Energy of MO: 12 unocc -1.643714e+00 -4.472808e+01 > Energy of MO: 13 unocc -1.633562e+00 -4.445184e+01 < Electronic energy(SCF): -5.340728e+00 -1.453298e+02 > Electronic energy(SCF): 1.260638e+01 3.430399e+02 < Total Dipole moment(SCF): 1.297759e-01 -2.690253e-02 -9.171420e-03 1.328520e-01 3.298575e-01 -6.837943e-02 -2.331143e-02 3.376761e-01 > Total Dipole moment(SCF): 6.897991e+00 -1.585790e-01 7.604333e-04 6.899814e+00 1.753295e+01 -4.030676e-01 1.932829e-03 1.753758e+01 < Electronic Dipole moment(SCF): 1.574628e-01 -1.556695e-02 4.972981e-03 1.583086e-01 4.002306e-01 -3.956724e-02 1.264006e-02 4.023803e-01 > Electronic Dipole moment(SCF): 6.925678e+00 -1.472434e-01 1.490483e-02 6.927259e+00 1.760332e+01 -3.742554e-01 3.788432e-02 1.760734e+01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -5.161257e-02 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -5.271057e-02 < Mulliken charge(SCF): 0 2 H 1.000000e+00 2.326262e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 1.219337e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 1.486492e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 1.578904e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 1.599962e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 2.221356e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -5.377461e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.795260e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < (inc. core rep.): -5.340728e+00 -1.453298e+02 < Total: -5.340728e+00 -1.453298e+02 > (inc. core rep.): 1.260638e+01 3.430399e+02 > Total: 1.260638e+01 3.430399e+02 < Energy of MO: 0 occ -1.391014e+00 -3.785171e+01 < Energy of MO: 1 occ -9.529805e-01 -2.593213e+01 < Energy of MO: 2 occ -6.905764e-01 -1.879169e+01 < Energy of MO: 3 occ -6.837020e-01 -1.860463e+01 < Energy of MO: 4 occ -5.644402e-01 -1.535932e+01 < Energy of MO: 5 occ -4.972344e-01 -1.353054e+01 < Energy of MO: 6 occ -4.889330e-01 -1.330465e+01 < Energy of MO: 7 unocc 1.399915e-01 3.809393e+00 < Energy of MO: 8 unocc 1.648571e-01 4.486026e+00 < Energy of MO: 9 unocc 2.514618e-01 6.842678e+00 < Energy of MO: 10 unocc 2.566807e-01 6.984693e+00 < Energy of MO: 11 unocc 2.619780e-01 7.128841e+00 < Energy of MO: 12 unocc 2.638420e-01 7.179565e+00 < Energy of MO: 13 unocc 3.421459e-01 9.310338e+00 > Energy of MO: 0 occ -3.404399e+00 -9.263915e+01 > Energy of MO: 1 occ -2.917667e+00 -7.939440e+01 > Energy of MO: 2 occ -2.787614e+00 -7.585546e+01 > Energy of MO: 3 occ -2.783171e+00 -7.573453e+01 > Energy of MO: 4 occ -2.560720e+00 -6.968130e+01 > Energy of MO: 5 occ -2.295231e+00 -6.245692e+01 > Energy of MO: 6 occ -2.288513e+00 -6.227410e+01 > Energy of MO: 7 unocc -2.089225e+00 -5.685116e+01 > Energy of MO: 8 unocc -1.994535e+00 -5.427449e+01 > Energy of MO: 9 unocc -1.993711e+00 -5.425208e+01 > Energy of MO: 10 unocc -1.819099e+00 -4.950059e+01 > Energy of MO: 11 unocc -1.663187e+00 -4.525799e+01 > Energy of MO: 12 unocc -1.643524e+00 -4.472291e+01 > Energy of MO: 13 unocc -1.633373e+00 -4.444671e+01 < Electronic energy(SCF): -5.343628e+00 -1.454087e+02 > Electronic energy(SCF): 1.259629e+01 3.427653e+02 < Core repulsion energy: 2.670720e+01 7.267458e+02 > Core repulsion energy: 2.670215e+01 7.266082e+02 < Total Dipole moment(SCF): 1.297879e-01 -2.689224e-02 -9.165854e-03 1.328612e-01 3.298880e-01 -6.835328e-02 -2.329728e-02 3.376996e-01 > Total Dipole moment(SCF): 6.899377e+00 -1.585605e-01 7.755309e-04 6.901199e+00 1.753647e+01 -4.030207e-01 1.971203e-03 1.754110e+01 < Electronic Dipole moment(SCF): 1.574696e-01 -1.558851e-02 4.963655e-03 1.583171e-01 4.002478e-01 -3.962206e-02 1.261636e-02 4.024020e-01 > Electronic Dipole moment(SCF): 6.927128e+00 -1.472614e-01 1.490674e-02 6.928709e+00 1.760701e+01 -3.743011e-01 3.788917e-02 1.761103e+01 < Core Dipole moment: -2.768169e-02 -1.130373e-02 -1.412951e-02 3.307103e-02 -7.035985e-02 -2.873122e-02 -3.591364e-02 8.405820e-02 > Core Dipole moment: -2.775069e-02 -1.129914e-02 -1.413121e-02 3.312798e-02 -7.053524e-02 -2.871956e-02 -3.591796e-02 8.420293e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -5.155543e-02 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -5.264910e-02 < Mulliken charge(SCF): 0 2 H 1.000000e+00 2.324052e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 1.217656e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 1.484601e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 1.576882e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 1.597877e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 2.219385e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -5.380396e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.795393e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Core kinetic: 2.898606e-03 7.887572e-02 < Core repulsion: 2.670720e+01 7.267458e+02 > Core kinetic: 9.680703e-03 2.634274e-01 > Core repulsion: 2.670215e+01 7.266082e+02 < (inc. core rep.): -5.343628e+00 -1.454087e+02 < Total: -5.340730e+00 -1.453298e+02 < Error: 1.495468e-06 4.069408e-05 > (inc. core rep.): 1.259629e+01 3.427653e+02 > Total: 1.260597e+01 3.430288e+02 > Error: 4.099855e-04 1.115636e-02 < Atom coordinates: 0 C -1.074708e-04 3.779092e-02 -1.929271e-06 -5.687112e-05 1.999809e-02 -1.020926e-06 < Atom coordinates: 1 C 2.822980e+00 -2.834631e-02 3.779501e-03 1.493857e+00 -1.500022e-02 2.000026e-03 < Atom coordinates: 2 H -6.617651e-01 1.968069e+00 1.889737e-03 -3.501910e-01 1.041457e+00 1.000006e-03 < Atom coordinates: 3 H -6.959407e-01 -9.838952e-01 -1.739056e+00 -3.682760e-01 -5.206549e-01 -9.202687e-01 < Atom coordinates: 4 H -6.995443e-01 -9.844785e-01 1.704301e+00 -3.701829e-01 -5.209636e-01 9.018771e-01 < Atom coordinates: 5 H 3.499931e+00 9.829709e-01 -1.702613e+00 1.852084e+00 5.201658e-01 -9.009838e-01 < Atom coordinates: 6 H 3.458540e+00 9.905320e-01 1.720193e+00 1.830181e+00 5.241670e-01 9.102871e-01 < Atom coordinates: 7 H 3.515249e+00 -1.966158e+00 2.837622e-07 1.860189e+00 -1.040446e+00 1.501605e-07 > Atom coordinates: 0 C -1.093921e-04 3.779343e-02 -1.605911e-06 -5.788778e-05 1.999942e-02 -8.498115e-07 > Atom coordinates: 1 C 2.822990e+00 -2.834940e-02 3.779393e-03 1.493862e+00 -1.500185e-02 1.999969e-03 > Atom coordinates: 2 H -6.620449e-01 1.968548e+00 1.890051e-03 -3.503390e-01 1.041711e+00 1.000172e-03 > Atom coordinates: 3 H -6.962207e-01 -9.841388e-01 -1.739473e+00 -3.684241e-01 -5.207838e-01 -9.204896e-01 > Atom coordinates: 4 H -6.998278e-01 -9.847244e-01 1.704713e+00 -3.703329e-01 -5.210937e-01 9.020954e-01 > Atom coordinates: 5 H 3.500179e+00 9.833086e-01 -1.703184e+00 1.852215e+00 5.203445e-01 -9.012859e-01 > Atom coordinates: 6 H 3.458773e+00 9.908732e-01 1.720768e+00 1.830304e+00 5.243475e-01 9.105912e-01 > Atom coordinates: 7 H 3.515508e+00 -1.966820e+00 -1.551884e-06 1.860327e+00 -1.040796e+00 -8.212215e-07 < Center of Mass: 1.409688e+00 4.008515e-03 9.965585e-04 7.459748e-01 2.121215e-03 5.273561e-04 > Center of Mass: 1.409688e+00 4.008515e-03 9.965585e-04 7.459748e-01 2.121215e-03 5.273560e-04 < Atom momenta: 0 C -2.731791e-02 -9.154694e-04 -4.899474e-04 -2.276229e+00 -7.628028e-02 -4.082422e-02 < Atom momenta: 1 C 2.715035e-02 -1.056788e-04 1.253231e-05 2.262267e+00 -8.805550e-03 1.044238e-03 < Atom momenta: 2 H -7.693284e-03 1.438234e-02 2.304015e-07 -6.410328e-01 1.198389e+00 1.919790e-05 < Atom momenta: 3 H -7.087821e-03 -6.238466e-03 -1.082028e-02 -5.905834e-01 -5.198120e-01 -9.015854e-01 < Atom momenta: 4 H -7.365727e-03 -6.587728e-03 1.115944e-02 -6.137395e-01 -5.489138e-01 9.298455e-01 < Atom momenta: 5 H 7.408305e-03 6.677265e-03 -1.142875e-02 6.172873e-01 5.563743e-01 -9.522860e-01 < Atom momenta: 6 H 7.276114e-03 6.724261e-03 1.156072e-02 6.062726e-01 5.602902e-01 9.632814e-01 < Atom momenta: 7 H 7.629975e-03 -1.393652e-02 6.062677e-06 6.357576e-01 -1.161242e+00 5.051646e-04 > Atom momenta: 0 C -2.780783e-02 -2.771793e-04 -4.076790e-04 -2.317051e+00 -2.309560e-02 -3.396932e-02 > Atom momenta: 1 C 2.985756e-02 -8.910980e-04 -1.499688e-05 2.487842e+00 -7.424957e-02 -1.249595e-03 > Atom momenta: 2 H -1.365555e-02 2.460276e-02 6.927678e-06 -1.137831e+00 2.049993e+00 5.772397e-04 > Atom momenta: 3 H -1.305516e-02 -1.142915e-02 -1.971752e-02 -1.087804e+00 -9.523188e-01 -1.642937e+00 > Atom momenta: 4 H -1.340813e-02 -1.182877e-02 1.995196e-02 -1.117215e+00 -9.856163e-01 1.662471e+00 > Atom momenta: 5 H 1.267776e-02 1.387333e-02 -2.359403e-02 1.056358e+00 1.155977e+00 -1.965942e+00 > Atom momenta: 6 H 1.222659e-02 1.399440e-02 2.380841e-02 1.018765e+00 1.166065e+00 1.983804e+00 > Atom momenta: 7 H 1.316475e-02 -2.804430e-02 -3.306213e-05 1.096935e+00 -2.336755e+00 -2.754859e-03 < Energy of MO: 0 occ -1.390017e+00 -3.782458e+01 < Energy of MO: 1 occ -9.524260e-01 -2.591704e+01 < Energy of MO: 2 occ -6.903200e-01 -1.878471e+01 < Energy of MO: 3 occ -6.834520e-01 -1.859783e+01 < Energy of MO: 4 occ -5.644549e-01 -1.535972e+01 < Energy of MO: 5 occ -4.971838e-01 -1.352917e+01 < Energy of MO: 6 occ -4.888865e-01 -1.330339e+01 < Energy of MO: 7 unocc 1.396548e-01 3.800232e+00 < Energy of MO: 8 unocc 1.644902e-01 4.476043e+00 < Energy of MO: 9 unocc 2.511164e-01 6.833281e+00 < Energy of MO: 10 unocc 2.563133e-01 6.974695e+00 < Energy of MO: 11 unocc 2.615759e-01 7.117898e+00 < Energy of MO: 12 unocc 2.634891e-01 7.169960e+00 < Energy of MO: 13 unocc 3.419430e-01 9.304817e+00 > Energy of MO: 0 occ -3.401816e+00 -9.256887e+01 > Energy of MO: 1 occ -2.915990e+00 -7.934876e+01 > Energy of MO: 2 occ -2.786233e+00 -7.581785e+01 > Energy of MO: 3 occ -2.781797e+00 -7.569716e+01 > Energy of MO: 4 occ -2.559412e+00 -6.964570e+01 > Energy of MO: 5 occ -2.293837e+00 -6.241897e+01 > Energy of MO: 6 occ -2.287126e+00 -6.223636e+01 > Energy of MO: 7 unocc -2.088085e+00 -5.682015e+01 > Energy of MO: 8 unocc -1.993688e+00 -5.425143e+01 > Energy of MO: 9 unocc -1.992860e+00 -5.422891e+01 > Energy of MO: 10 unocc -1.818222e+00 -4.947675e+01 > Energy of MO: 11 unocc -1.662347e+00 -4.523513e+01 > Energy of MO: 12 unocc -1.642965e+00 -4.470771e+01 > Energy of MO: 13 unocc -1.632819e+00 -4.443162e+01 < Electronic energy(SCF): -5.352305e+00 -1.456448e+02 > Electronic energy(SCF): 1.256608e+01 3.419430e+02 < Core repulsion energy: 2.668887e+01 7.262468e+02 > Core repulsion energy: 2.666870e+01 7.256981e+02 < Total Dipole moment(SCF): 1.298229e-01 -2.686230e-02 -9.149921e-03 1.328883e-01 3.299770e-01 -6.827717e-02 -2.325678e-02 3.377684e-01 > Total Dipole moment(SCF): 6.903552e+00 -1.585080e-01 8.206133e-04 6.905372e+00 1.754708e+01 -4.028872e-01 2.085791e-03 1.755171e+01 < Electronic Dipole moment(SCF): 1.574890e-01 -1.565399e-02 4.934975e-03 1.583419e-01 4.002971e-01 -3.978849e-02 1.254346e-02 4.024652e-01 > Electronic Dipole moment(SCF): 6.931495e+00 -1.473180e-01 1.491233e-02 6.933076e+00 1.761811e+01 -3.744451e-01 3.790338e-02 1.762213e+01 < Core Dipole moment: -2.766603e-02 -1.120831e-02 -1.408490e-02 3.300636e-02 -7.032004e-02 -2.848868e-02 -3.580024e-02 8.389381e-02 > Core Dipole moment: -2.794239e-02 -1.118997e-02 -1.409172e-02 3.323506e-02 -7.102249e-02 -2.844207e-02 -3.581758e-02 8.447511e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -5.138143e-02 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -5.246807e-02 < Mulliken charge(SCF): 0 2 H 1.000000e+00 2.317345e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 1.212612e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 1.478903e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 1.570888e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 1.591677e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 2.213525e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -5.389355e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.795793e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Core kinetic: 1.157056e-02 3.148536e-01 < Core repulsion: 2.668887e+01 7.262468e+02 > Core kinetic: 3.863354e-02 1.051280e+00 > Core repulsion: 2.666870e+01 7.256981e+02 < (inc. core rep.): -5.352305e+00 -1.456448e+02 < Total: -5.340734e+00 -1.453299e+02 < Error: 5.952526e-06 1.619778e-04 > (inc. core rep.): 1.256608e+01 3.419430e+02 > Total: 1.260471e+01 3.429943e+02 > Error: 1.676040e-03 4.560774e-02 < Atom coordinates: 0 C -4.298900e-04 3.778012e-02 -7.710089e-06 -2.274880e-04 1.999238e-02 -4.080003e-06 < Atom coordinates: 1 C 2.823300e+00 -2.834756e-02 3.779650e-03 1.494026e+00 -1.500088e-02 2.000104e-03 < Atom coordinates: 2 H -6.628473e-01 1.970092e+00 1.889769e-03 -3.507637e-01 1.042528e+00 1.000023e-03 < Atom coordinates: 3 H -6.969378e-01 -9.847727e-01 -1.740578e+00 -3.688036e-01 -5.211193e-01 -9.210741e-01 < Atom coordinates: 4 H -7.005804e-01 -9.854052e-01 1.705870e+00 -3.707312e-01 -5.214539e-01 9.027078e-01 < Atom coordinates: 5 H 3.500974e+00 9.839102e-01 -1.704220e+00 1.852635e+00 5.206628e-01 -9.018345e-01 < Atom coordinates: 6 H 3.459564e+00 9.914779e-01 1.721819e+00 1.830722e+00 5.246675e-01 9.111476e-01 < Atom coordinates: 7 H 3.516322e+00 -1.968118e+00 1.137274e-06 1.860757e+00 -1.041483e+00 6.018194e-07 > Atom coordinates: 0 C -4.375997e-04 3.779016e-02 -6.415467e-06 -2.315678e-04 1.999769e-02 -3.394919e-06 > Atom coordinates: 1 C 2.823343e+00 -2.835992e-02 3.779216e-03 1.494049e+00 -1.500742e-02 1.999875e-03 > Atom coordinates: 2 H -6.639657e-01 1.972009e+00 1.891026e-03 -3.513555e-01 1.043542e+00 1.000688e-03 > Atom coordinates: 3 H -6.980572e-01 -9.857464e-01 -1.742247e+00 -3.693959e-01 -5.216345e-01 -9.219573e-01 > Atom coordinates: 4 H -7.017139e-01 -9.863883e-01 1.707520e+00 -3.713310e-01 -5.219742e-01 9.035806e-01 > Atom coordinates: 5 H 3.501962e+00 9.852600e-01 -1.706502e+00 1.853158e+00 5.213772e-01 -9.030421e-01 > Atom coordinates: 6 H 3.460492e+00 9.928417e-01 1.724117e+00 1.831214e+00 5.253892e-01 9.123634e-01 > Atom coordinates: 7 H 3.517360e+00 -1.970765e+00 -6.201997e-06 1.861307e+00 -1.042884e+00 -3.281955e-06 < Center of Mass: 1.409688e+00 4.008517e-03 9.965593e-04 7.459748e-01 2.121216e-03 5.273565e-04 > Center of Mass: 1.409688e+00 4.008517e-03 9.965592e-04 7.459748e-01 2.121216e-03 5.273564e-04 < Atom momenta: 0 C -5.463745e-02 -1.824757e-03 -9.781229e-04 -4.552594e+00 -1.520455e-01 -8.150081e-02 < Atom momenta: 1 C 5.430286e-02 -2.130268e-04 2.531440e-05 4.524714e+00 -1.775018e-02 2.109289e-03 < Atom momenta: 2 H -1.537150e-02 2.872829e-02 4.761692e-07 -1.280810e+00 2.393747e+00 3.967617e-05 < Atom momenta: 3 H -1.416375e-02 -1.246290e-02 -2.161666e-02 -1.180176e+00 -1.038455e+00 -1.801180e+00 < Atom momenta: 4 H -1.471850e-02 -1.316004e-02 2.229326e-02 -1.226400e+00 -1.096543e+00 1.857556e+00 < Atom momenta: 5 H 1.480349e-02 1.333870e-02 -2.283071e-02 1.233481e+00 1.111430e+00 -1.902339e+00 < Atom momenta: 6 H 1.453958e-02 1.343247e-02 2.309427e-02 1.211492e+00 1.119243e+00 1.924300e+00 < Atom momenta: 7 H 1.524528e-02 -2.783874e-02 1.217338e-05 1.270293e+00 -2.319626e+00 1.014331e-03 > Atom momenta: 0 C -5.562354e-02 -5.474887e-04 -8.132904e-04 -4.634758e+00 -4.561878e-02 -6.776636e-02 > Atom momenta: 1 C 5.973428e-02 -1.784078e-03 -2.964578e-05 4.977280e+00 -1.486560e-01 -2.470195e-03 > Atom momenta: 2 H -2.728441e-02 4.914275e-02 1.384345e-05 -2.273438e+00 4.094755e+00 1.153487e-03 > Atom momenta: 3 H -2.608712e-02 -2.283175e-02 -3.938968e-02 -2.173675e+00 -1.902425e+00 -3.282093e+00 > Atom momenta: 4 H -2.679171e-02 -2.362921e-02 3.985662e-02 -2.232384e+00 -1.968873e+00 3.321001e+00 > Atom momenta: 5 H 2.532737e-02 2.771222e-02 -4.712964e-02 2.110370e+00 2.309084e+00 -3.927016e+00 > Atom momenta: 6 H 2.442626e-02 2.795398e-02 4.755780e-02 2.035286e+00 2.329229e+00 3.962691e+00 > Atom momenta: 7 H 2.629887e-02 -5.601642e-02 -6.600669e-05 2.191318e+00 -4.667495e+00 -5.499921e-03 < Energy of MO: 0 occ -1.388361e+00 -3.777954e+01 < Energy of MO: 1 occ -9.515045e-01 -2.589196e+01 < Energy of MO: 2 occ -6.898921e-01 -1.877307e+01 < Energy of MO: 3 occ -6.830351e-01 -1.858648e+01 < Energy of MO: 4 occ -5.644784e-01 -1.536036e+01 < Energy of MO: 5 occ -4.970986e-01 -1.352685e+01 < Energy of MO: 6 occ -4.888082e-01 -1.330125e+01 < Energy of MO: 7 unocc 1.390935e-01 3.784957e+00 < Energy of MO: 8 unocc 1.638792e-01 4.459416e+00 < Energy of MO: 9 unocc 2.505408e-01 6.817617e+00 < Energy of MO: 10 unocc 2.557026e-01 6.958079e+00 < Energy of MO: 11 unocc 2.609057e-01 7.099662e+00 < Energy of MO: 12 unocc 2.629027e-01 7.154003e+00 < Energy of MO: 13 unocc 3.416053e-01 9.295628e+00 > Energy of MO: 0 occ -3.397522e+00 -9.245202e+01 > Energy of MO: 1 occ -2.913193e+00 -7.927265e+01 > Energy of MO: 2 occ -2.783923e+00 -7.575501e+01 > Energy of MO: 3 occ -2.779502e+00 -7.563470e+01 > Energy of MO: 4 occ -2.557220e+00 -6.958605e+01 > Energy of MO: 5 occ -2.291499e+00 -6.235537e+01 > Energy of MO: 6 occ -2.284802e+00 -6.217313e+01 > Energy of MO: 7 unocc -2.086183e+00 -5.676839e+01 > Energy of MO: 8 unocc -1.992272e+00 -5.421291e+01 > Energy of MO: 9 unocc -1.991437e+00 -5.419020e+01 > Energy of MO: 10 unocc -1.816751e+00 -4.943669e+01 > Energy of MO: 11 unocc -1.660937e+00 -4.519675e+01 > Energy of MO: 12 unocc -1.642023e+00 -4.468209e+01 > Energy of MO: 13 unocc -1.631885e+00 -4.440620e+01 < Electronic energy(SCF): -5.366686e+00 -1.460361e+02 > Electronic energy(SCF): 1.251604e+01 3.405814e+02 < Core repulsion energy: 2.665841e+01 7.254182e+02 > Core repulsion energy: 2.661328e+01 7.241899e+02 < Total Dipole moment(SCF): 1.298812e-01 -2.681185e-02 -9.123130e-03 1.329332e-01 3.301252e-01 -6.814894e-02 -2.318869e-02 3.378826e-01 > Total Dipole moment(SCF): 6.910485e+00 -1.584218e-01 8.949657e-04 6.912301e+00 1.756470e+01 -4.026682e-01 2.274776e-03 1.756932e+01 < Electronic Dipole moment(SCF): 1.575212e-01 -1.576211e-02 4.887621e-03 1.583833e-01 4.003790e-01 -4.006329e-02 1.242310e-02 4.025702e-01 > Electronic Dipole moment(SCF): 6.938748e+00 -1.474133e-01 1.492111e-02 6.940330e+00 1.763654e+01 -3.746873e-01 3.792570e-02 1.764056e+01 < Core Dipole moment: -2.763998e-02 -1.104974e-02 -1.401075e-02 3.289934e-02 -7.025384e-02 -2.808564e-02 -3.561178e-02 8.362180e-02 > Core Dipole moment: -2.826306e-02 -1.100854e-02 -1.402615e-02 3.341738e-02 -7.183754e-02 -2.798091e-02 -3.565092e-02 8.493852e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -5.109287e-02 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -5.216784e-02 < Mulliken charge(SCF): 0 2 H 1.000000e+00 2.306217e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 1.204253e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 1.469453e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 1.560947e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 1.581391e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 2.203809e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -5.404159e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.796459e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Core kinetic: 2.594474e-02 7.059980e-01 < Core repulsion: 2.665841e+01 7.254182e+02 > Core kinetic: 8.659296e-02 2.356333e+00 > Core repulsion: 2.661328e+01 7.241899e+02 < (inc. core rep.): -5.366686e+00 -1.460361e+02 < Total: -5.340741e+00 -1.453301e+02 < Error: 1.328070e-05 3.613892e-04 > (inc. core rep.): 1.251604e+01 3.405814e+02 > Total: 1.260263e+01 3.429378e+02 > Error: 3.754289e-03 1.021602e-01 < Atom coordinates: 0 C -9.672766e-04 3.776220e-02 -1.732157e-05 -5.118607e-04 1.998290e-02 -9.166178e-06 < Atom coordinates: 1 C 2.823834e+00 -2.834966e-02 3.779900e-03 1.494309e+00 -1.500199e-02 2.000237e-03 < Atom coordinates: 2 H -6.646486e-01 1.973458e+00 1.889826e-03 -3.517169e-01 1.044309e+00 1.000053e-03 < Atom coordinates: 3 H -6.985977e-01 -9.862331e-01 -1.743111e+00 -3.696820e-01 -5.218921e-01 -9.224145e-01 < Atom coordinates: 4 H -7.023052e-01 -9.869471e-01 1.708483e+00 -3.716439e-01 -5.222699e-01 9.040901e-01 < Atom coordinates: 5 H 3.502708e+00 9.854731e-01 -1.706895e+00 1.853553e+00 5.214899e-01 -9.032501e-01 < Atom coordinates: 6 H 3.461268e+00 9.930518e-01 1.724525e+00 1.831624e+00 5.255004e-01 9.125795e-01 < Atom coordinates: 7 H 3.518108e+00 -1.971380e+00 2.567318e-06 1.861703e+00 -1.043210e+00 1.358566e-06 > Atom coordinates: 0 C -9.847154e-04 3.778481e-02 -1.440431e-05 -5.210889e-04 1.999486e-02 -7.622431e-06 > Atom coordinates: 1 C 2.823930e+00 -2.837747e-02 3.778926e-03 1.494360e+00 -1.501671e-02 1.999722e-03 > Atom coordinates: 2 H -6.671630e-01 1.977767e+00 1.892648e-03 -3.530475e-01 1.046589e+00 1.001546e-03 > Atom coordinates: 3 H -7.011143e-01 -9.884217e-01 -1.746862e+00 -3.710137e-01 -5.230502e-01 -9.243997e-01 > Atom coordinates: 4 H -7.048535e-01 -9.891570e-01 1.712190e+00 -3.729924e-01 -5.234393e-01 9.060519e-01 > Atom coordinates: 5 H 3.504930e+00 9.885070e-01 -1.712024e+00 1.854729e+00 5.230954e-01 -9.059643e-01 > Atom coordinates: 6 H 3.463355e+00 9.961170e-01 1.729689e+00 1.832728e+00 5.271224e-01 9.153121e-01 > Atom coordinates: 7 H 3.520442e+00 -1.977328e+00 -1.393382e-05 1.862937e+00 -1.046357e+00 -7.373460e-06 < Center of Mass: 1.409688e+00 4.008519e-03 9.965607e-04 7.459748e-01 2.121217e-03 5.273572e-04 > Center of Mass: 1.409688e+00 4.008520e-03 9.965604e-04 7.459748e-01 2.121217e-03 5.273571e-04 < Atom momenta: 0 C -8.196009e-02 -2.721782e-03 -1.462779e-03 -6.829217e+00 -2.267889e-01 -1.218842e-01 < Atom momenta: 1 C 8.145952e-02 -3.236806e-04 3.859161e-05 6.787507e+00 -2.697026e-02 3.215595e-03 < Atom momenta: 2 H -2.301974e-02 4.300183e-02 7.522550e-07 -1.918089e+00 3.583071e+00 6.268066e-05 < Atom momenta: 3 H -2.121597e-02 -1.865940e-02 -3.236547e-02 -1.767793e+00 -1.554770e+00 -2.696810e+00 < Atom momenta: 4 H -2.204547e-02 -1.970166e-02 3.337607e-02 -1.836910e+00 -1.641615e+00 2.781018e+00 < Atom momenta: 5 H 2.217253e-02 1.996862e-02 -3.417930e-02 1.847497e+00 1.663859e+00 -2.847946e+00 < Atom momenta: 6 H 2.177787e-02 2.010875e-02 3.457375e-02 1.814612e+00 1.675535e+00 2.880812e+00 < Atom momenta: 7 H 2.283136e-02 -4.167268e-02 1.837989e-05 1.902393e+00 -3.472322e+00 1.531481e-03 > Atom momenta: 0 C -8.345470e-02 -8.042162e-04 -1.214809e-03 -6.953753e+00 -6.701026e-02 -1.012223e-01 > Atom momenta: 1 C 8.964870e-02 -2.680755e-03 -4.360469e-05 7.469860e+00 -2.233704e-01 -3.633304e-03 > Atom momenta: 2 H -4.086020e-02 7.355805e-02 2.073520e-05 -3.404622e+00 6.129128e+00 1.727733e-03 > Atom momenta: 3 H -3.907289e-02 -3.418158e-02 -5.897164e-02 -3.255697e+00 -2.848135e+00 -4.913735e+00 > Atom momenta: 4 H -4.012643e-02 -3.537338e-02 5.966729e-02 -3.343482e+00 -2.947441e+00 4.971699e+00 > Atom momenta: 5 H 3.792101e-02 4.148271e-02 -7.054922e-02 3.159718e+00 3.456492e+00 -5.878421e+00 > Atom momenta: 6 H 3.657240e-02 4.184439e-02 7.118997e-02 3.047347e+00 3.486629e+00 5.931811e+00 > Atom momenta: 7 H 3.937210e-02 -8.384522e-02 -9.871816e-05 3.280629e+00 -6.986293e+00 -8.225561e-03 < Energy of MO: 0 occ -1.386055e+00 -3.771679e+01 < Energy of MO: 1 occ -9.502190e-01 -2.585698e+01 < Energy of MO: 2 occ -6.892916e-01 -1.875673e+01 < Energy of MO: 3 occ -6.824502e-01 -1.857056e+01 < Energy of MO: 4 occ -5.645091e-01 -1.536120e+01 < Energy of MO: 5 occ -4.969771e-01 -1.352354e+01 < Energy of MO: 6 occ -4.886968e-01 -1.329822e+01 < Energy of MO: 7 unocc 1.383087e-01 3.763600e+00 < Energy of MO: 8 unocc 1.630255e-01 4.436185e+00 < Energy of MO: 9 unocc 2.497349e-01 6.795688e+00 < Energy of MO: 10 unocc 2.548516e-01 6.934920e+00 < Energy of MO: 11 unocc 2.599680e-01 7.074147e+00 < Energy of MO: 12 unocc 2.620853e-01 7.131762e+00 < Energy of MO: 13 unocc 3.411339e-01 9.282801e+00 > Energy of MO: 0 occ -3.391562e+00 -9.228984e+01 > Energy of MO: 1 occ -2.909306e+00 -7.916687e+01 > Energy of MO: 2 occ -2.780704e+00 -7.566740e+01 > Energy of MO: 3 occ -2.776302e+00 -7.554763e+01 > Energy of MO: 4 occ -2.554160e+00 -6.950279e+01 > Energy of MO: 5 occ -2.288237e+00 -6.226661e+01 > Energy of MO: 6 occ -2.281560e+00 -6.208490e+01 > Energy of MO: 7 unocc -2.083539e+00 -5.669644e+01 > Energy of MO: 8 unocc -1.990305e+00 -5.415940e+01 > Energy of MO: 9 unocc -1.989461e+00 -5.413643e+01 > Energy of MO: 10 unocc -1.814703e+00 -4.938097e+01 > Energy of MO: 11 unocc -1.658976e+00 -4.514339e+01 > Energy of MO: 12 unocc -1.640717e+00 -4.464654e+01 > Energy of MO: 13 unocc -1.630589e+00 -4.437093e+01 < Electronic energy(SCF): -5.386656e+00 -1.465795e+02 > Electronic energy(SCF): 1.244657e+01 3.386912e+02 < Core repulsion energy: 2.661601e+01 7.242642e+02 > Core repulsion energy: 2.653634e+01 7.220963e+02 < Total Dipole moment(SCF): 1.299638e-01 -2.673946e-02 -9.084811e-03 1.329967e-01 3.303350e-01 -6.796493e-02 -2.309129e-02 3.380439e-01 > Total Dipole moment(SCF): 6.920194e+00 -1.583050e-01 9.975556e-04 6.922004e+00 1.758938e+01 -4.023712e-01 2.535534e-03 1.759398e+01 < Electronic Dipole moment(SCF): 1.575674e-01 -1.591073e-02 4.822575e-03 1.584421e-01 4.004965e-01 -4.044106e-02 1.225776e-02 4.027197e-01 > Electronic Dipole moment(SCF): 6.948908e+00 -1.475494e-01 1.493243e-02 6.950490e+00 1.766237e+01 -3.750332e-01 3.795445e-02 1.766639e+01 < Core Dipole moment: -2.760364e-02 -1.082872e-02 -1.390739e-02 3.275114e-02 -7.016146e-02 -2.752387e-02 -3.534906e-02 8.324512e-02 > Core Dipole moment: -2.871441e-02 -1.075560e-02 -1.393487e-02 3.368057e-02 -7.298477e-02 -2.733802e-02 -3.541891e-02 8.560750e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -5.069318e-02 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -5.175206e-02 < Mulliken charge(SCF): 0 2 H 1.000000e+00 2.290812e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 1.192672e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 1.456361e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 1.547174e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 1.567138e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 2.190367e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -5.425021e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.797393e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Core kinetic: 4.590410e-02 1.249124e+00 < Core repulsion: 2.661601e+01 7.242642e+02 > Core kinetic: 1.531239e-01 4.166746e+00 > Core repulsion: 2.653634e+01 7.220963e+02 < (inc. core rep.): -5.386656e+00 -1.465795e+02 < Total: -5.340752e+00 -1.453304e+02 < Error: 2.333351e-05 6.349421e-04 > (inc. core rep.): 1.244657e+01 3.386912e+02 > Total: 1.259970e+01 3.428579e+02 > Error: 6.688851e-03 1.820144e-01 < Atom coordinates: 0 C -1.719660e-03 3.773729e-02 -3.072921e-05 -9.100050e-04 1.996971e-02 -1.626120e-05 < Atom coordinates: 1 C 2.824582e+00 -2.835265e-02 3.780257e-03 1.494704e+00 -1.500358e-02 2.000426e-03 < Atom coordinates: 2 H -6.671655e-01 1.978158e+00 1.889910e-03 -3.530488e-01 1.046796e+00 1.000098e-03 < Atom coordinates: 3 H -7.009176e-01 -9.882730e-01 -1.746649e+00 -3.709096e-01 -5.229715e-01 -9.242869e-01 < Atom coordinates: 4 H -7.047158e-01 -9.891009e-01 1.712131e+00 -3.729195e-01 -5.234096e-01 9.060209e-01 < Atom coordinates: 5 H 3.505133e+00 9.876560e-01 -1.710632e+00 1.854836e+00 5.226450e-01 -9.052273e-01 < Atom coordinates: 6 H 3.463649e+00 9.952500e-01 1.728305e+00 1.832884e+00 5.266636e-01 9.145796e-01 < Atom coordinates: 7 H 3.520605e+00 -1.975936e+00 4.585086e-06 1.863024e+00 -1.045620e+00 2.426323e-06 > Atom coordinates: 0 C -1.750890e-03 3.777751e-02 -2.553238e-05 -9.265310e-04 1.999099e-02 -1.351115e-05 > Atom coordinates: 1 C 2.824754e+00 -2.840210e-02 3.778530e-03 1.494795e+00 -1.502974e-02 1.999512e-03 > Atom coordinates: 2 H -6.716306e-01 1.985808e+00 1.894915e-03 -3.554116e-01 1.050844e+00 1.002746e-03 > Atom coordinates: 3 H -7.053867e-01 -9.921584e-01 -1.753309e+00 -3.732746e-01 -5.250276e-01 -9.278112e-01 > Atom coordinates: 4 H -7.092410e-01 -9.930239e-01 1.718713e+00 -3.753142e-01 -5.254856e-01 9.095035e-01 > Atom coordinates: 5 H 3.509076e+00 9.930416e-01 -1.719736e+00 1.856923e+00 5.254950e-01 -9.100453e-01 > Atom coordinates: 6 H 3.467353e+00 1.000691e+00 1.737471e+00 1.834844e+00 5.295429e-01 9.194301e-01 > Atom coordinates: 7 H 3.524746e+00 -1.986493e+00 -2.472015e-05 1.865215e+00 -1.051207e+00 -1.308134e-05 < Center of Mass: 1.409688e+00 4.008523e-03 9.965626e-04 7.459748e-01 2.121219e-03 5.273582e-04 > Center of Mass: 1.409688e+00 4.008525e-03 9.965621e-04 7.459748e-01 2.121220e-03 5.273579e-04 < Atom momenta: 0 C -1.092870e-01 -3.600646e-03 -1.942215e-03 -9.106192e+00 -3.000191e-01 -1.618325e-01 < Atom momenta: 1 C 1.086220e-01 -4.392142e-04 5.260368e-05 9.050782e+00 -3.659695e-02 4.383132e-03 < Atom momenta: 2 H -3.062331e-02 5.716767e-02 1.072839e-06 -2.551647e+00 4.763421e+00 8.939290e-05 < Atom momenta: 3 H -2.823287e-02 -2.481429e-02 -4.304342e-02 -2.352467e+00 -2.067618e+00 -3.586536e+00 < Atom momenta: 4 H -2.933399e-02 -2.619758e-02 4.438296e-02 -2.444216e+00 -2.182879e+00 3.698152e+00 < Atom momenta: 5 H 2.950262e-02 2.655164e-02 -4.544848e-02 2.458267e+00 2.212381e+00 -3.786935e+00 < Atom momenta: 6 H 2.897862e-02 2.673747e-02 4.597275e-02 2.414606e+00 2.227865e+00 3.830619e+00 < Atom momenta: 7 H 3.037393e-02 -5.540505e-02 2.472815e-05 2.530868e+00 -4.616553e+00 2.060440e-03 > Atom momenta: 0 C -1.113083e-01 -1.040963e-03 -1.610290e-03 -9.274614e+00 -8.673690e-02 -1.341753e-01 > Atom momenta: 1 C 1.196182e-01 -3.582807e-03 -5.654399e-05 9.967028e+00 -2.985327e-01 -4.711454e-03 > Atom momenta: 2 H -5.435705e-02 9.778841e-02 2.759044e-05 -4.529230e+00 8.148091e+00 2.298938e-03 > Atom momenta: 3 H -5.198994e-02 -4.545305e-02 -7.841969e-02 -4.331993e+00 -3.787316e+00 -6.534217e+00 > Atom momenta: 4 H -5.338848e-02 -4.703402e-02 7.933844e-02 -4.448525e+00 -3.919048e+00 6.610771e+00 > Atom momenta: 5 H 5.043152e-02 5.515177e-02 -9.379675e-02 4.202140e+00 4.595449e+00 -7.815491e+00 > Atom momenta: 6 H 4.863904e-02 5.563224e-02 9.464833e-02 4.052784e+00 4.635483e+00 7.886448e+00 > Atom momenta: 7 H 5.235497e-02 -1.114616e-01 -1.310851e-04 4.362409e+00 -9.287390e+00 -1.092250e-02 < Energy of MO: 0 occ -1.383110e+00 -3.763664e+01 < Energy of MO: 1 occ -9.485747e-01 -2.581224e+01 < Energy of MO: 2 occ -6.885172e-01 -1.873566e+01 < Energy of MO: 3 occ -6.816965e-01 -1.855006e+01 < Energy of MO: 4 occ -5.645448e-01 -1.536217e+01 < Energy of MO: 5 occ -4.968174e-01 -1.351920e+01 < Energy of MO: 6 occ -4.885505e-01 -1.329424e+01 < Energy of MO: 7 unocc 1.373007e-01 3.736173e+00 < Energy of MO: 8 unocc 1.619305e-01 4.406387e+00 < Energy of MO: 9 unocc 2.486987e-01 6.767491e+00 < Energy of MO: 10 unocc 2.537639e-01 6.905322e+00 < Energy of MO: 11 unocc 2.587639e-01 7.041379e+00 < Energy of MO: 12 unocc 2.610402e-01 7.103324e+00 < Energy of MO: 13 unocc 3.405299e-01 9.266366e+00 > Energy of MO: 0 occ -3.383978e+00 -9.208347e+01 > Energy of MO: 1 occ -2.904348e+00 -7.903196e+01 > Energy of MO: 2 occ -2.776580e+00 -7.555518e+01 > Energy of MO: 3 occ -2.772204e+00 -7.543612e+01 > Energy of MO: 4 occ -2.550233e+00 -6.939592e+01 > Energy of MO: 5 occ -2.284051e+00 -6.215268e+01 > Energy of MO: 6 occ -2.277400e+00 -6.197170e+01 > Energy of MO: 7 unocc -2.080165e+00 -5.660462e+01 > Energy of MO: 8 unocc -1.987796e+00 -5.409112e+01 > Energy of MO: 9 unocc -1.986942e+00 -5.406786e+01 > Energy of MO: 10 unocc -1.812083e+00 -4.930967e+01 > Energy of MO: 11 unocc -1.656468e+00 -4.507514e+01 > Energy of MO: 12 unocc -1.639048e+00 -4.460113e+01 > Energy of MO: 13 unocc -1.628933e+00 -4.432589e+01 < Electronic energy(SCF): -5.412052e+00 -1.472706e+02 > Electronic energy(SCF): 1.235827e+01 3.362884e+02 < Core repulsion energy: 2.656187e+01 7.227909e+02 > Core repulsion energy: 2.643853e+01 7.194347e+02 < Total Dipole moment(SCF): 1.300711e-01 -2.664367e-02 -9.034304e-03 1.330789e-01 3.306078e-01 -6.772146e-02 -2.296291e-02 3.382529e-01 > Total Dipole moment(SCF): 6.932664e+00 -1.581608e-01 1.126927e-03 6.934468e+00 1.762108e+01 -4.020047e-01 2.864363e-03 1.762566e+01 < Electronic Dipole moment(SCF): 1.576282e-01 -1.609745e-02 4.740927e-03 1.585189e-01 4.006510e-01 -4.091565e-02 1.205024e-02 4.029150e-01 > Electronic Dipole moment(SCF): 6.961963e+00 -1.477286e-01 1.494532e-02 6.963546e+00 1.769555e+01 -3.754887e-01 3.798723e-02 1.769957e+01 < Core Dipole moment: -2.755710e-02 -1.054621e-02 -1.377523e-02 3.256337e-02 -7.004317e-02 -2.680581e-02 -3.501315e-02 8.276785e-02 > Core Dipole moment: -2.929881e-02 -1.043223e-02 -1.381839e-02 3.403233e-02 -7.447015e-02 -2.651609e-02 -3.512286e-02 8.650157e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -5.018607e-02 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -5.122458e-02 < Mulliken charge(SCF): 0 2 H 1.000000e+00 2.271270e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 1.177981e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 1.439746e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 1.529694e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 1.549040e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 2.173332e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -5.451963e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.798595e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Core kinetic: 7.128787e-02 1.939857e+00 < Core repulsion: 2.656187e+01 7.227909e+02 > Core kinetic: 2.376324e-01 6.466358e+00 > Core repulsion: 2.643853e+01 7.194347e+02 < (inc. core rep.): -5.412052e+00 -1.472706e+02 < Total: -5.340764e+00 -1.453308e+02 < Error: 3.591498e-05 9.773042e-04 > (inc. core rep.): 1.235827e+01 3.362884e+02 > Total: 1.259590e+01 3.427547e+02 > Error: 1.048025e-02 2.851844e-01 < Atom coordinates: 0 C -2.687078e-03 3.770554e-02 -4.788536e-05 -1.421940e-03 1.995291e-02 -2.533984e-05 < Atom coordinates: 1 C 2.825544e+00 -2.835657e-02 3.780728e-03 1.495213e+00 -1.500565e-02 2.000675e-03 < Atom coordinates: 2 H -6.703931e-01 1.984182e+00 1.890027e-03 -3.547567e-01 1.049984e+00 1.000159e-03 < Atom coordinates: 3 H -7.038938e-01 -9.908879e-01 -1.751185e+00 -3.724845e-01 -5.243553e-01 -9.266872e-01 < Atom coordinates: 4 H -7.078079e-01 -9.918615e-01 1.716808e+00 -3.745558e-01 -5.248705e-01 9.084958e-01 < Atom coordinates: 5 H 3.508243e+00 9.904538e-01 -1.715421e+00 1.856482e+00 5.241256e-01 -9.077616e-01 < Atom coordinates: 6 H 3.466704e+00 9.980674e-01 1.733149e+00 1.834501e+00 5.281545e-01 9.171431e-01 < Atom coordinates: 7 H 3.523806e+00 -1.981774e+00 7.205974e-06 1.864718e+00 -1.048709e+00 3.813237e-06 > Atom coordinates: 0 C -2.736325e-03 3.776843e-02 -3.974474e-05 -1.448001e-03 1.998619e-02 -2.103201e-05 > Atom coordinates: 1 C 2.825813e+00 -2.843385e-02 3.778037e-03 1.495356e+00 -1.504655e-02 1.999251e-03 > Atom coordinates: 2 H -6.773597e-01 1.996111e+00 1.897824e-03 -3.584433e-01 1.056296e+00 1.004285e-03 > Atom coordinates: 3 H -7.108669e-01 -9.969480e-01 -1.761573e+00 -3.761745e-01 -5.275622e-01 -9.321841e-01 > Atom coordinates: 4 H -7.148685e-01 -9.979799e-01 1.727073e+00 -3.782921e-01 -5.281082e-01 9.139275e-01 > Atom coordinates: 5 H 3.514390e+00 9.988528e-01 -1.729619e+00 1.859735e+00 5.285701e-01 -9.152751e-01 > Atom coordinates: 6 H 3.472479e+00 1.006553e+00 1.747444e+00 1.837557e+00 5.326448e-01 9.247075e-01 > Atom coordinates: 7 H 3.530263e+00 -1.998237e+00 -3.852357e-05 1.868135e+00 -1.057421e+00 -2.038579e-05 < Center of Mass: 1.409688e+00 4.008529e-03 9.965650e-04 7.459748e-01 2.121222e-03 5.273595e-04 > Center of Mass: 1.409688e+00 4.008531e-03 9.965642e-04 7.459748e-01 2.121223e-03 5.273591e-04 < Atom momenta: 0 C -1.366187e-01 -4.455726e-03 -2.414798e-03 -1.138357e+01 -3.712675e-01 -2.012098e-01 < Atom momenta: 1 C 1.357913e-01 -5.611103e-04 6.758129e-05 1.131463e+01 -4.675378e-02 5.631122e-03 < Atom momenta: 2 H -3.816795e-02 7.119155e-02 1.450822e-06 -3.180295e+00 5.931942e+00 1.208878e-04 < Atom momenta: 3 H -3.520308e-02 -3.091427e-02 -5.362785e-02 -2.933250e+00 -2.575891e+00 -4.468470e+00 < Atom momenta: 4 H -3.657170e-02 -3.263323e-02 5.528965e-02 -3.047289e+00 -2.719121e+00 4.606938e+00 < Atom momenta: 5 H 3.678125e-02 3.307279e-02 -5.661289e-02 3.064750e+00 2.755747e+00 -4.717195e+00 < Atom momenta: 6 H 3.612979e-02 3.330350e-02 5.726559e-02 3.010467e+00 2.774970e+00 4.771580e+00 < Atom momenta: 7 H 3.785906e-02 -6.900350e-02 3.126161e-05 3.154556e+00 -5.749626e+00 2.604833e-03 > Atom momenta: 0 C -1.391902e-01 -1.251784e-03 -1.997909e-03 -1.159784e+01 -1.043032e-01 -1.664732e-01 > Atom momenta: 1 C 1.496583e-01 -4.491718e-03 -6.815179e-05 1.247008e+01 -3.742665e-01 -5.678658e-03 > Atom momenta: 2 H -6.774996e-02 1.217760e-01 3.439615e-05 -5.645177e+00 1.014683e+01 2.866014e-03 > Atom momenta: 3 H -6.481635e-02 -5.662153e-02 -9.769166e-02 -5.400737e+00 -4.717915e+00 -8.140029e+00 > Atom momenta: 4 H -6.655471e-02 -5.858490e-02 9.882622e-02 -5.545584e+00 -4.881510e+00 8.234565e+00 > Atom momenta: 5 H 6.283270e-02 6.868775e-02 -1.168185e-01 5.235453e+00 5.723316e+00 -9.733750e+00 > Atom momenta: 6 H 6.060109e-02 6.928553e-02 1.178786e-01 5.049506e+00 5.773126e+00 9.822081e+00 > Atom momenta: 7 H 6.521908e-02 -1.387994e-01 -1.630020e-04 5.434295e+00 -1.156528e+01 -1.358193e-02 --------------------------------------------------- ---------- Test of ZINDO/CIS-singlet-force -------- ---------- Without Davidson for the CIS -------- --------------------------------------------------- >>> C2H6 <<< MPI processes: 1 MKL_NUM_THREADS:1 OMP_NUM_THREADS:1 command: ../src/molds < c2h6_zindos_directCIS_singlet_force.in > temp.dat command: diff c2h6_zindos_directCIS_singlet_force.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < Energy of MO: 0 occ -1.391346e+00 -3.786076e+01 < Energy of MO: 1 occ -9.531654e-01 -2.593716e+01 < Energy of MO: 2 occ -6.906617e-01 -1.879401e+01 < Energy of MO: 3 occ -6.837851e-01 -1.860689e+01 < Energy of MO: 4 occ -5.644350e-01 -1.535918e+01 < Energy of MO: 5 occ -4.972510e-01 -1.353100e+01 < Energy of MO: 6 occ -4.889483e-01 -1.330507e+01 < Energy of MO: 7 unocc 1.401040e-01 3.812454e+00 < Energy of MO: 8 unocc 1.649796e-01 4.489360e+00 < Energy of MO: 9 unocc 2.515771e-01 6.845815e+00 < Energy of MO: 10 unocc 2.568032e-01 6.988027e+00 < Energy of MO: 11 unocc 2.621120e-01 7.132488e+00 < Energy of MO: 12 unocc 2.639601e-01 7.182778e+00 < Energy of MO: 13 unocc 3.422138e-01 9.312185e+00 > Energy of MO: 0 occ -3.405265e+00 -9.266272e+01 > Energy of MO: 1 occ -2.918231e+00 -7.940974e+01 > Energy of MO: 2 occ -2.788078e+00 -7.586807e+01 > Energy of MO: 3 occ -2.783632e+00 -7.574708e+01 > Energy of MO: 4 occ -2.561160e+00 -6.969326e+01 > Energy of MO: 5 occ -2.295700e+00 -6.246968e+01 > Energy of MO: 6 occ -2.288979e+00 -6.228680e+01 > Energy of MO: 7 unocc -2.089608e+00 -5.686158e+01 > Energy of MO: 8 unocc -1.994820e+00 -5.428225e+01 > Energy of MO: 9 unocc -1.993998e+00 -5.425988e+01 > Energy of MO: 10 unocc -1.819395e+00 -4.950866e+01 > Energy of MO: 11 unocc -1.663471e+00 -4.526571e+01 > Energy of MO: 12 unocc -1.643714e+00 -4.472808e+01 > Energy of MO: 13 unocc -1.633562e+00 -4.445184e+01 < Electronic energy(SCF): -5.340728e+00 -1.453298e+02 > Electronic energy(SCF): 1.260638e+01 3.430399e+02 < Total Dipole moment(SCF): 1.297759e-01 -2.690253e-02 -9.171420e-03 1.328520e-01 3.298575e-01 -6.837943e-02 -2.331143e-02 3.376761e-01 > Total Dipole moment(SCF): 6.897991e+00 -1.585790e-01 7.604333e-04 6.899814e+00 1.753295e+01 -4.030676e-01 1.932829e-03 1.753758e+01 < Electronic Dipole moment(SCF): 1.574628e-01 -1.556695e-02 4.972981e-03 1.583086e-01 4.002306e-01 -3.956724e-02 1.264006e-02 4.023803e-01 > Electronic Dipole moment(SCF): 6.925678e+00 -1.472434e-01 1.490483e-02 6.927259e+00 1.760332e+01 -3.742554e-01 3.788432e-02 1.760734e+01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -5.161257e-02 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -5.271057e-02 < Mulliken charge(SCF): 0 2 H 1.000000e+00 2.326262e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 1.219337e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 1.486492e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 1.578904e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 1.599962e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 2.221356e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -5.377461e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.795260e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Excitation energies: 1 4.277634e-01 1.164013e+01 9.852585e-01 (6 -> 7) < Excitation energies: 2 4.355293e-01 1.185145e+01 9.851348e-01 (5 -> 7) < Excitation energies: 3 4.503799e-01 1.225556e+01 9.815653e-01 (6 -> 8) < Excitation energies: 4 4.569359e-01 1.243396e+01 9.782131e-01 (5 -> 8) < Excitation energies: 5 4.987458e-01 1.357167e+01 9.919584e-01 (4 -> 7) < Excitation energies: 6 5.092355e-01 1.385711e+01 9.557480e-01 (4 -> 8) < Excitation energies: 7 5.169548e-01 1.406717e+01 6.822018e-01 (6 -> 12) < Excitation energies: 8 5.211040e-01 1.418008e+01 -7.053748e-01 (6 -> 11) < Excitation energies: 9 5.352123e-01 1.456398e+01 -6.438341e-01 (6 -> 9) < Excitation energies: 10 5.375347e-01 1.462718e+01 6.639780e-01 (6 -> 12) < Excitation energies: 11 5.401140e-01 1.469737e+01 -6.401453e-01 (6 -> 10) < Excitation energies: 12 5.471225e-01 1.488808e+01 6.337223e-01 (6 -> 11) < Excitation energies: 13 5.733530e-01 1.560185e+01 6.311796e-01 (5 -> 11) < Excitation energies: 14 5.752293e-01 1.565291e+01 8.529643e-01 (4 -> 9) < Excitation energies: 15 5.792640e-01 1.576270e+01 8.753867e-01 (4 -> 10) < Excitation energies: 16 5.851928e-01 1.592404e+01 -6.518203e-01 (4 -> 11) < Excitation energies: 17 5.857205e-01 1.593839e+01 6.604136e-01 (4 -> 12) < Excitation energies: 18 6.013947e-01 1.636491e+01 7.887539e-01 (6 -> 13) < Excitation energies: 19 6.058033e-01 1.648488e+01 6.388687e-01 (5 -> 12) < Excitation energies: 20 6.149055e-01 1.673256e+01 7.669006e-01 (5 -> 13) < Excitation energies: 21 6.201229e-01 1.687454e+01 9.856819e-01 (3 -> 7) < Excitation energies: 22 6.268905e-01 1.705870e+01 9.846702e-01 (2 -> 7) < Excitation energies: 23 6.537009e-01 1.778825e+01 9.483383e-01 (3 -> 8) < Excitation energies: 24 6.596186e-01 1.794928e+01 9.462007e-01 (2 -> 8) < Excitation energies: 25 7.067267e-01 1.923117e+01 6.955949e-01 (4 -> 13) < Excitation energies: 26 7.243762e-01 1.971144e+01 -6.782455e-01 (2 -> 9) < Excitation energies: 27 7.284808e-01 1.982313e+01 -6.955718e-01 (3 -> 11) < Excitation energies: 28 7.373594e-01 2.006473e+01 5.784601e-01 (3 -> 9) < Excitation energies: 29 7.381239e-01 2.008553e+01 7.274088e-01 (3 -> 12) < Excitation energies: 30 7.390479e-01 2.011068e+01 6.011135e-01 (3 -> 10) < Excitation energies: 31 7.406576e-01 2.015448e+01 6.685228e-01 (3 -> 11) < Excitation energies: 32 7.850267e-01 2.136183e+01 6.203426e-01 (2 -> 11) < Excitation energies: 33 7.869183e-01 2.141331e+01 9.758576e-01 (3 -> 13) < Excitation energies: 34 7.956167e-01 2.165001e+01 9.381395e-01 (2 -> 13) < Excitation energies: 35 8.246320e-01 2.243956e+01 5.762137e-01 (4 -> 13) < Excitation energies: 36 9.085601e-01 2.472338e+01 9.133785e-01 (1 -> 7) < Excitation energies: 37 9.618861e-01 2.617446e+01 8.905098e-01 (1 -> 8) < Excitation energies: 38 1.004260e+00 2.732751e+01 9.951758e-01 (1 -> 9) < Excitation energies: 39 1.009470e+00 2.746931e+01 9.949604e-01 (1 -> 10) < Excitation energies: 40 1.015228e+00 2.762599e+01 9.861295e-01 (1 -> 11) < Excitation energies: 41 1.017333e+00 2.768326e+01 9.855201e-01 (1 -> 12) < Excitation energies: 42 1.088764e+00 2.962702e+01 9.743170e-01 (1 -> 13) < Excitation energies: 43 1.353183e+00 3.682227e+01 9.747214e-01 (0 -> 7) < Excitation energies: 44 1.359236e+00 3.698699e+01 9.932691e-01 (0 -> 8) < Excitation energies: 45 1.438055e+00 3.913179e+01 9.133167e-01 (0 -> 9) < Excitation energies: 46 1.445893e+00 3.934508e+01 8.986176e-01 (0 -> 10) < Excitation energies: 47 1.448587e+00 3.941838e+01 8.659932e-01 (0 -> 12) < Excitation energies: 48 1.453102e+00 3.954122e+01 8.834486e-01 (0 -> 11) < Excitation energies: 49 1.553220e+00 4.226561e+01 9.840767e-01 (0 -> 13) > Excitation energies: 1 1.402671e-01 3.816893e+00 9.666273e-01 (6 -> 7) > Excitation energies: 2 1.478802e-01 4.024057e+00 2.938246e-02 (6 -> 7) > Excitation energies: 3 2.658137e-01 7.233218e+00 9.964902e-01 (6 -> 9) > Excitation energies: 4 2.683389e-01 7.301931e+00 9.373261e-01 (6 -> 8) > Excitation energies: 5 2.734487e-01 7.440977e+00 1.912465e-02 (6 -> 8) > Excitation energies: 6 2.761452e-01 7.514353e+00 9.611952e-01 (6 -> 10) > Excitation energies: 7 2.769724e-01 7.536862e+00 3.427080e-01 (6 -> 8) > Excitation energies: 8 2.848928e-01 7.752390e+00 2.246567e-01 (5 -> 7) > Excitation energies: 9 4.185298e-01 1.138887e+01 9.798919e-01 (6 -> 11) > Excitation energies: 10 4.276823e-01 1.163792e+01 -1.056041e-01 (5 -> 7) > Excitation energies: 11 4.424766e-01 1.204050e+01 5.050185e-02 (6 -> 12) > Excitation energies: 12 4.468855e-01 1.216047e+01 7.594152e-01 (6 -> 13) > Excitation energies: 13 4.544218e-01 1.236555e+01 7.133467e-01 (6 -> 12) > Excitation energies: 14 4.547914e-01 1.237560e+01 7.518041e-01 (5 -> 12) > Excitation energies: 15 5.486030e-01 1.492837e+01 1.047392e-02 (5 -> 13) > Excitation energies: 16 5.487717e-01 1.493296e+01 9.695079e-01 (4 -> 8) > Excitation energies: 17 5.886335e-01 1.601766e+01 4.254263e-01 (5 -> 13) > Excitation energies: 18 6.218738e-01 1.692218e+01 -6.277381e-01 (4 -> 10) > Excitation energies: 19 6.930431e-01 1.885881e+01 1.515246e-02 (6 -> 11) > Excitation energies: 20 6.974749e-01 1.897941e+01 1.520436e-02 (5 -> 11) > Excitation energies: 21 7.869188e-01 2.141332e+01 9.833706e-01 (4 -> 12) > Excitation energies: 22 7.881891e-01 2.144789e+01 8.770043e-03 (4 -> 11) > Excitation energies: 23 7.889795e-01 2.146940e+01 8.070462e-03 (4 -> 12) > Excitation energies: 24 7.926299e-01 2.156873e+01 1.042528e-02 (4 -> 12) > Excitation energies: 25 7.934115e-01 2.159000e+01 6.021733e-02 (4 -> 13) > Excitation energies: 26 7.949186e-01 2.163101e+01 9.660984e-01 (4 -> 13) > Excitation energies: 27 8.119259e-01 2.209381e+01 -5.965142e-02 (4 -> 10) > Excitation energies: 28 9.138524e-01 2.486739e+01 2.437049e-02 (4 -> 8) > Excitation energies: 29 9.141267e-01 2.487485e+01 5.398125e-02 (4 -> 11) > Excitation energies: 30 9.263020e-01 2.520616e+01 7.056218e-01 (4 -> 11) > Excitation energies: 31 9.607537e-01 2.614365e+01 9.987165e-01 (3 -> 10) > Excitation energies: 32 9.657270e-01 2.627898e+01 9.925409e-01 (2 -> 10) > Excitation energies: 33 1.116451e+00 3.038042e+01 9.987755e-01 (3 -> 11) > Excitation energies: 34 1.120478e+00 3.049000e+01 9.853681e-01 (2 -> 11) > Excitation energies: 35 1.129572e+00 3.073746e+01 8.345443e-01 (3 -> 12) > Excitation energies: 36 1.140281e+00 3.102887e+01 9.560450e-01 (2 -> 12) > Excitation energies: 37 1.145142e+00 3.116114e+01 7.587477e-01 (3 -> 13) > Excitation energies: 38 1.147767e+00 3.123258e+01 7.312089e-01 (2 -> 13) > Excitation energies: 39 1.182642e+00 3.218158e+01 3.890086e-01 (1 -> 10) > Excitation energies: 40 1.214988e+00 3.306177e+01 1.546368e-01 (4 -> 12) > Excitation energies: 41 1.223051e+00 3.328119e+01 -2.746832e-01 (1 -> 11) > Excitation energies: 42 1.237487e+00 3.367402e+01 -5.454275e-01 (1 -> 11) > Excitation energies: 43 1.308610e+00 3.560936e+01 9.974448e-01 (0 -> 7) > Excitation energies: 44 1.405977e+00 3.825890e+01 9.991958e-01 (0 -> 8) > Excitation energies: 45 1.406572e+00 3.827507e+01 9.991492e-01 (0 -> 9) > Excitation energies: 46 1.602761e+00 4.361370e+01 9.743423e-01 (0 -> 10) > Excitation energies: 47 1.721239e+00 4.683767e+01 9.910939e-01 (0 -> 11) > Excitation energies: 48 1.735730e+00 4.723200e+01 9.955583e-01 (0 -> 12) > Excitation energies: 49 1.745834e+00 4.750695e+01 9.950997e-01 (0 -> 13) < Total dipole moment: 0 1.297759e-01 -2.690253e-02 -9.171420e-03 1.328520e-01 3.298575e-01 -6.837943e-02 -2.331143e-02 3.376761e-01 < Total dipole moment: 1 2.284667e-01 -1.880364e-02 2.598888e-03 2.292539e-01 5.807045e-01 -4.779409e-02 6.605717e-03 5.827055e-01 < Total dipole moment: 2 1.431312e-01 -2.948127e-02 -9.066665e-03 1.464168e-01 3.638033e-01 -7.493394e-02 -2.304517e-02 3.721546e-01 < Total dipole moment: 3 2.568917e-01 -1.933034e-02 7.555769e-04 2.576191e-01 6.529538e-01 -4.913283e-02 1.920485e-03 6.548025e-01 < Total dipole moment: 4 1.750002e-01 -2.960190e-02 -1.074272e-02 1.778110e-01 4.448061e-01 -7.524055e-02 -2.730527e-02 4.519505e-01 < Total dipole moment: 5 2.009901e-01 -4.246790e-02 -1.903393e-02 2.063077e-01 5.108661e-01 -1.079427e-01 -4.837942e-02 5.243819e-01 < Total dipole moment: 6 2.194303e-01 -4.081791e-02 -1.929776e-02 2.240271e-01 5.577363e-01 -1.037488e-01 -4.905002e-02 5.694203e-01 < Total dipole moment: 7 -1.808730e-01 -1.904516e-02 -4.375327e-06 1.818729e-01 -4.597334e-01 -4.840798e-02 -1.112098e-05 4.622750e-01 < Total dipole moment: 8 5.516823e-01 -1.663432e-02 5.670465e-03 5.519621e-01 1.402237e+00 -4.228023e-02 1.441289e-02 1.402948e+00 < Total dipole moment: 9 -1.220883e-01 -2.135290e-02 -1.471224e-03 1.239502e-01 -3.103175e-01 -5.427367e-02 -3.739479e-03 3.150501e-01 < Total dipole moment: 10 -4.432808e-02 5.410671e-04 3.609691e-04 4.433285e-02 -1.126708e-01 1.375256e-03 9.174922e-04 1.126829e-01 < Total dipole moment: 11 4.940298e-01 -6.175261e-03 -1.853890e-04 4.940684e-01 1.255699e+00 -1.569595e-02 -4.712118e-04 1.255797e+00 < Total dipole moment: 12 4.719401e-01 -1.806184e-02 1.694701e-03 4.722887e-01 1.199552e+00 -4.590864e-02 4.307500e-03 1.200438e+00 < Total dipole moment: 13 2.609248e-01 -5.427084e-02 3.908817e-04 2.665093e-01 6.632047e-01 -1.379427e-01 9.935224e-04 6.773992e-01 < Total dipole moment: 14 -1.445225e-01 -1.098016e-01 -2.763465e-02 1.835942e-01 -3.673396e-01 -2.790879e-01 -7.024030e-02 4.666499e-01 < Total dipole moment: 15 6.839120e-01 5.556225e-02 -2.475377e-02 6.866117e-01 1.738331e+00 1.412252e-01 -6.291782e-02 1.745193e+00 < Total dipole moment: 16 2.577834e-01 -3.381584e-02 5.528347e-03 2.600506e-01 6.552201e-01 -8.595132e-02 1.405166e-02 6.609829e-01 < Total dipole moment: 17 1.637784e-01 -3.922852e-03 4.340987e-03 1.638828e-01 4.162831e-01 -9.970898e-03 1.103369e-02 4.165487e-01 < Total dipole moment: 18 3.491434e-01 -1.051156e-02 -3.979241e-03 3.493243e-01 8.874343e-01 -2.671773e-02 -1.011422e-02 8.878940e-01 < Total dipole moment: 19 -1.500776e-02 1.735588e-02 5.233099e-03 2.353390e-02 -3.814592e-02 4.411425e-02 1.330121e-02 5.981723e-02 < Total dipole moment: 20 3.575997e-01 -4.042438e-02 1.652687e-03 3.598811e-01 9.089279e-01 -1.027485e-01 4.200713e-03 9.147267e-01 < Total dipole moment: 21 -1.289713e-02 -5.533285e-02 -4.640193e-03 5.700519e-02 -3.278124e-02 -1.406421e-01 -1.179420e-02 1.448928e-01 < Total dipole moment: 22 4.019140e-02 -8.074320e-03 -2.441469e-02 4.771394e-02 1.021564e-01 -2.052288e-02 -6.205596e-02 1.212768e-01 < Total dipole moment: 23 4.832985e-02 -5.256515e-02 -5.616703e-03 7.162693e-02 1.228423e-01 -1.336073e-01 -1.427624e-02 1.820575e-01 < Total dipole moment: 24 9.436352e-02 -1.117178e-02 -2.390186e-02 9.798256e-02 2.398482e-01 -2.839583e-02 -6.075249e-02 2.490469e-01 < Total dipole moment: 25 1.110182e-01 -3.446521e-02 -1.409364e-02 1.170962e-01 2.821802e-01 -8.760183e-02 -3.582246e-02 2.976289e-01 < Total dipole moment: 26 -3.001631e-01 -3.749229e-02 -1.780141e-02 3.030189e-01 -7.629386e-01 -9.529592e-02 -4.524667e-02 7.701973e-01 < Total dipole moment: 27 2.850411e-01 -4.266072e-02 -6.275638e-03 2.882841e-01 7.245023e-01 -1.084328e-01 -1.595108e-02 7.327453e-01 < Total dipole moment: 28 -1.880379e-01 -4.711817e-02 -1.223420e-02 1.942371e-01 -4.779447e-01 -1.197625e-01 -3.109625e-02 4.937015e-01 < Total dipole moment: 29 -2.106835e-01 2.316107e-03 -4.319934e-04 2.106967e-01 -5.355042e-01 5.886959e-03 -1.098018e-03 5.355377e-01 < Total dipole moment: 30 2.005884e-01 2.305272e-02 -5.877419e-03 2.019942e-01 5.098449e-01 5.859418e-02 -1.493891e-02 5.134182e-01 < Total dipole moment: 31 4.023441e-01 -1.190694e-02 -8.398123e-03 4.026079e-01 1.022657e+00 -3.026443e-02 -2.134590e-02 1.023327e+00 < Total dipole moment: 32 2.192850e-01 -3.664329e-02 -7.800366e-03 2.224623e-01 5.573670e-01 -9.313796e-02 -1.982656e-02 5.654430e-01 < Total dipole moment: 33 1.192222e-01 -4.501691e-02 6.742896e-04 1.274398e-01 3.030326e-01 -1.144216e-01 1.713873e-03 3.239198e-01 < Total dipole moment: 34 1.790789e-01 -2.790904e-03 -1.710077e-02 1.799152e-01 4.551732e-01 -7.093773e-03 -4.346583e-02 4.572989e-01 < Total dipole moment: 35 9.164508e-02 -1.506773e-02 -1.162201e-02 9.359983e-02 2.329386e-01 -3.829835e-02 -2.954021e-02 2.379071e-01 < Total dipole moment: 36 1.402030e-01 -3.914022e-02 -1.362767e-02 1.462004e-01 3.563606e-01 -9.948455e-02 -3.463809e-02 3.716044e-01 < Total dipole moment: 37 1.453359e-01 -3.569085e-02 -1.533190e-02 1.504375e-01 3.694072e-01 -9.071710e-02 -3.896980e-02 3.823740e-01 < Total dipole moment: 38 -4.451460e-01 -1.409649e-01 -3.514387e-02 4.682533e-01 -1.131448e+00 -3.582971e-01 -8.932683e-02 1.190181e+00 < Total dipole moment: 39 7.262388e-01 7.826883e-02 -2.964243e-02 7.310454e-01 1.845915e+00 1.989396e-01 -7.534356e-02 1.858133e+00 < Total dipole moment: 40 5.195276e-01 -9.282268e-02 1.634395e-02 5.280077e-01 1.320508e+00 -2.359318e-01 4.154218e-02 1.342062e+00 < Total dipole moment: 41 -2.132184e-01 4.054536e-02 1.278241e-02 2.174153e-01 -5.419473e-01 1.030560e-01 3.248964e-02 5.526147e-01 < Total dipole moment: 42 2.561254e-01 -2.987329e-02 -9.212664e-03 2.580261e-01 6.510059e-01 -7.593033e-02 -2.341626e-02 6.558372e-01 < Total dipole moment: 43 7.577021e-02 -7.406365e-02 -3.108965e-02 1.104224e-01 1.925887e-01 -1.882511e-01 -7.902203e-02 2.806659e-01 < Total dipole moment: 44 1.088610e-01 -7.575004e-02 -3.302889e-02 1.366737e-01 2.766972e-01 -1.925374e-01 -8.395108e-02 3.473900e-01 < Total dipole moment: 45 -3.112810e-01 -1.411020e-01 -5.100982e-02 3.455541e-01 -7.911975e-01 -3.586457e-01 -1.296540e-01 8.783111e-01 < Total dipole moment: 46 4.592261e-01 8.133847e-03 -4.574851e-02 4.615709e-01 1.167237e+00 2.067418e-02 -1.162811e-01 1.173196e+00 < Total dipole moment: 47 -1.001315e-01 -2.236355e-02 -4.606676e-03 1.027019e-01 -2.545090e-01 -5.684248e-02 -1.170901e-02 2.610422e-01 < Total dipole moment: 48 3.155900e-01 -1.010527e-01 -1.010958e-03 3.313755e-01 8.021499e-01 -2.568505e-01 -2.569599e-03 8.422727e-01 < Total dipole moment: 49 2.031393e-01 -6.466809e-02 -2.579498e-02 2.147392e-01 5.163287e-01 -1.643699e-01 -6.556431e-02 5.458126e-01 > Total dipole moment: 0 6.897991e+00 -1.585790e-01 7.604333e-04 6.899814e+00 1.753295e+01 -4.030676e-01 1.932829e-03 1.753758e+01 > Total dipole moment: 1 8.211064e+00 -1.853922e-01 9.394598e-03 8.213162e+00 2.087045e+01 -4.712201e-01 2.387869e-02 2.087578e+01 > Total dipole moment: 2 6.899205e+00 -1.586037e-01 7.684115e-04 6.901027e+00 1.753603e+01 -4.031306e-01 1.953108e-03 1.754067e+01 > Total dipole moment: 3 8.121659e+00 -1.739176e-01 6.142819e-03 8.123524e+00 2.064320e+01 -4.420546e-01 1.561349e-02 2.064794e+01 > Total dipole moment: 4 7.983592e+00 -1.830273e-01 7.522027e-03 7.985693e+00 2.029227e+01 -4.652090e-01 1.911909e-02 2.029761e+01 > Total dipole moment: 5 6.898750e+00 -1.585930e-01 7.645952e-04 6.900573e+00 1.753488e+01 -4.031033e-01 1.943408e-03 1.753951e+01 > Total dipole moment: 6 7.230218e+00 -1.757321e-01 1.571573e-03 7.232353e+00 1.837738e+01 -4.466666e-01 3.994540e-03 1.838281e+01 > Total dipole moment: 7 7.043541e+00 -1.621117e-01 1.658159e-03 7.045407e+00 1.790290e+01 -4.120470e-01 4.214620e-03 1.790764e+01 > Total dipole moment: 8 6.969531e+00 -1.594057e-01 8.691473e-04 6.971353e+00 1.771478e+01 -4.051689e-01 2.209153e-03 1.771942e+01 > Total dipole moment: 9 7.265784e+00 -2.743651e-01 -3.177139e-02 7.271032e+00 1.846779e+01 -6.973667e-01 -8.075485e-02 1.848112e+01 > Total dipole moment: 10 6.915685e+00 -1.606860e-01 6.707283e-04 6.917552e+00 1.757792e+01 -4.084230e-01 1.704822e-03 1.758267e+01 > Total dipole moment: 11 6.899883e+00 -1.594936e-01 7.435674e-04 6.901726e+00 1.753776e+01 -4.053923e-01 1.889960e-03 1.754244e+01 > Total dipole moment: 12 7.060737e+00 4.959640e-02 2.654913e-02 7.060961e+00 1.794661e+01 1.260615e-01 6.748118e-02 1.794718e+01 > Total dipole moment: 13 7.023555e+00 -3.303939e-01 -2.053477e-03 7.031322e+00 1.785210e+01 -8.397777e-01 -5.219420e-03 1.787184e+01 > Total dipole moment: 14 7.135463e+00 -2.129192e-01 9.762028e-03 7.138645e+00 1.813654e+01 -5.411868e-01 2.481260e-02 1.814463e+01 > Total dipole moment: 15 6.898046e+00 -1.585617e-01 7.639126e-04 6.899868e+00 1.753309e+01 -4.030237e-01 1.941672e-03 1.753772e+01 > Total dipole moment: 16 7.959398e+00 -1.918797e-01 3.500695e-06 7.961710e+00 2.023077e+01 -4.877096e-01 8.897880e-06 2.023665e+01 > Total dipole moment: 17 6.981545e+00 -1.413251e-01 6.224445e-03 6.982979e+00 1.774532e+01 -3.592127e-01 1.582096e-02 1.774896e+01 > Total dipole moment: 18 7.074778e+00 -1.511616e-01 3.917415e-03 7.076394e+00 1.798230e+01 -3.842146e-01 9.957078e-03 1.798640e+01 > Total dipole moment: 19 6.898318e+00 -1.586113e-01 7.531444e-04 6.900141e+00 1.753378e+01 -4.031499e-01 1.914302e-03 1.753841e+01 > Total dipole moment: 20 6.898319e+00 -1.586054e-01 7.504413e-04 6.900142e+00 1.753378e+01 -4.031349e-01 1.907432e-03 1.753842e+01 > Total dipole moment: 21 7.008726e+00 -5.086481e-01 -1.566172e-02 7.027176e+00 1.781441e+01 -1.292855e+00 -3.980812e-02 1.786130e+01 > Total dipole moment: 22 6.898093e+00 -1.585881e-01 7.581169e-04 6.899916e+00 1.753321e+01 -4.030907e-01 1.926941e-03 1.753784e+01 > Total dipole moment: 23 6.898091e+00 -1.586032e-01 7.597936e-04 6.899914e+00 1.753320e+01 -4.031292e-01 1.931203e-03 1.753783e+01 > Total dipole moment: 24 6.898098e+00 -1.586079e-01 7.591959e-04 6.899921e+00 1.753322e+01 -4.031411e-01 1.929684e-03 1.753785e+01 > Total dipole moment: 25 6.898850e+00 -1.574012e-01 8.696127e-04 6.900645e+00 1.753513e+01 -4.000741e-01 2.210336e-03 1.753969e+01 > Total dipole moment: 26 7.070330e+00 1.679251e-01 3.313818e-02 7.072401e+00 1.797099e+01 4.268232e-01 8.422886e-02 1.797625e+01 > Total dipole moment: 27 6.901884e+00 -1.587262e-01 7.062662e-04 6.903709e+00 1.754284e+01 -4.034419e-01 1.795150e-03 1.754748e+01 > Total dipole moment: 28 6.898927e+00 -1.587461e-01 7.333602e-04 6.900753e+00 1.753533e+01 -4.034924e-01 1.864016e-03 1.753997e+01 > Total dipole moment: 29 6.899715e+00 -1.590000e-01 6.410753e-04 6.901547e+00 1.753733e+01 -4.041378e-01 1.629451e-03 1.754199e+01 > Total dipole moment: 30 7.061237e+00 -2.134776e-01 -1.817726e-02 7.064487e+00 1.794788e+01 -5.426061e-01 -4.620199e-02 1.795614e+01 > Total dipole moment: 31 6.205895e+00 -1.522350e-01 -5.086206e-03 6.207764e+00 1.577381e+01 -3.869428e-01 -1.292785e-02 1.577856e+01 > Total dipole moment: 32 6.215851e+00 -1.477519e-01 -4.312282e-03 6.217608e+00 1.579912e+01 -3.755479e-01 -1.096073e-02 1.580359e+01 > Total dipole moment: 33 6.296974e+00 -2.560711e-01 -3.988072e-02 6.302304e+00 1.600531e+01 -6.508680e-01 -1.013667e-01 1.601886e+01 > Total dipole moment: 34 6.307730e+00 -2.512578e-01 -3.811423e-02 6.312848e+00 1.603265e+01 -6.386338e-01 -9.687672e-02 1.604566e+01 > Total dipole moment: 35 6.301924e+00 -3.709922e-01 -8.124749e-03 6.312839e+00 1.601790e+01 -9.429684e-01 -2.065106e-02 1.604564e+01 > Total dipole moment: 36 6.159384e+00 -4.737271e-01 -1.246560e-02 6.177587e+00 1.565560e+01 -1.204094e+00 -3.168439e-02 1.570186e+01 > Total dipole moment: 37 6.232990e+00 1.108197e-01 3.007016e-02 6.234048e+00 1.584268e+01 2.816757e-01 7.643075e-02 1.584537e+01 > Total dipole moment: 38 6.229817e+00 1.833595e-01 3.574770e-02 6.232617e+00 1.583462e+01 4.660535e-01 9.086161e-02 1.584174e+01 > Total dipole moment: 39 6.777659e+00 -1.504873e-01 -8.348987e-04 6.779330e+00 1.722709e+01 -3.825006e-01 -2.122101e-03 1.723134e+01 > Total dipole moment: 40 6.896501e+00 -1.683822e-01 -4.355858e-05 6.898556e+00 1.752916e+01 -4.279850e-01 -1.107149e-04 1.753438e+01 > Total dipole moment: 41 6.864976e+00 -1.605634e-01 -1.676227e-03 6.866854e+00 1.744903e+01 -4.081115e-01 -4.260545e-03 1.745380e+01 > Total dipole moment: 42 6.643321e+00 -1.386812e-01 -7.400903e-03 6.644773e+00 1.688564e+01 -3.524924e-01 -1.881122e-02 1.688933e+01 > Total dipole moment: 43 7.491469e+00 -1.695606e-01 2.958450e-03 7.493388e+00 1.904142e+01 -4.309801e-01 7.519632e-03 1.904630e+01 > Total dipole moment: 44 7.322405e+00 -1.683573e-01 1.558367e-03 7.324340e+00 1.861170e+01 -4.279216e-01 3.960975e-03 1.861662e+01 > Total dipole moment: 45 7.319832e+00 -1.559736e-01 -7.145766e-04 7.321493e+00 1.860516e+01 -3.964454e-01 -1.816273e-03 1.860938e+01 > Total dipole moment: 46 6.390636e+00 -1.574558e-01 -5.426222e-03 6.392578e+00 1.624338e+01 -4.002128e-01 -1.379208e-02 1.624832e+01 > Total dipole moment: 47 6.451971e+00 -2.581995e-01 -3.959563e-02 6.457257e+00 1.639928e+01 -6.562779e-01 -1.006421e-01 1.641271e+01 > Total dipole moment: 48 6.308587e+00 -4.941071e-01 -1.437738e-02 6.327924e+00 1.603483e+01 -1.255895e+00 -3.654367e-02 1.608398e+01 > Total dipole moment: 49 6.370958e+00 2.209746e-01 3.851876e-02 6.374905e+00 1.619336e+01 5.616614e-01 9.790494e-02 1.620340e+01 < Electronic dipole moment: 0 1.574628e-01 -1.556695e-02 4.972981e-03 1.583086e-01 4.002306e-01 -3.956724e-02 1.264006e-02 4.023803e-01 < Electronic dipole moment: 1 2.561536e-01 -7.468054e-03 1.674329e-02 2.568088e-01 6.510777e-01 -1.898190e-02 4.255721e-02 6.527431e-01 < Electronic dipole moment: 2 1.708181e-01 -1.814569e-02 5.077736e-03 1.718542e-01 4.341764e-01 -4.612175e-02 1.290632e-02 4.368100e-01 < Electronic dipole moment: 3 2.845786e-01 -7.994757e-03 1.489998e-02 2.850806e-01 7.233269e-01 -2.032065e-02 3.787197e-02 7.246027e-01 < Electronic dipole moment: 4 2.026871e-01 -1.826632e-02 3.401685e-03 2.035369e-01 5.151793e-01 -4.642837e-02 8.646224e-03 5.173394e-01 < Electronic dipole moment: 5 2.286770e-01 -3.113232e-02 -4.889525e-03 2.308383e-01 5.812392e-01 -7.913048e-02 -1.242794e-02 5.867326e-01 < Electronic dipole moment: 6 2.471172e-01 -2.948232e-02 -5.153357e-03 2.489230e-01 6.281094e-01 -7.493661e-02 -1.309853e-02 6.326993e-01 < Electronic dipole moment: 7 -1.531861e-01 -7.709579e-03 1.414003e-02 1.540304e-01 -3.893603e-01 -1.959580e-02 3.594037e-02 3.915063e-01 < Electronic dipole moment: 8 5.793692e-01 -5.298735e-03 1.981487e-02 5.797321e-01 1.472610e+00 -1.346804e-02 5.036437e-02 1.473532e+00 < Electronic dipole moment: 9 -9.440138e-02 -1.001732e-02 1.267318e-02 9.577357e-02 -2.399444e-01 -2.546148e-02 3.221201e-02 2.434322e-01 < Electronic dipole moment: 10 -1.664117e-02 1.187665e-02 1.450537e-02 2.506769e-02 -4.229764e-02 3.018744e-02 3.686898e-02 6.371573e-02 < Electronic dipole moment: 11 5.217167e-01 5.160323e-03 1.395901e-02 5.219289e-01 1.326072e+00 1.311623e-02 3.548028e-02 1.326611e+00 < Electronic dipole moment: 12 4.996271e-01 -6.726260e-03 1.583910e-02 4.999233e-01 1.269926e+00 -1.709645e-02 4.025899e-02 1.270679e+00 < Electronic dipole moment: 13 2.886117e-01 -4.293525e-02 1.453528e-02 2.921496e-01 7.335778e-01 -1.091306e-01 3.694501e-02 7.425704e-01 < Electronic dipole moment: 14 -1.168356e-01 -9.846603e-02 -1.349025e-02 1.533887e-01 -2.969665e-01 -2.502757e-01 -3.428881e-02 3.898753e-01 < Electronic dipole moment: 15 7.115990e-01 6.689783e-02 -1.060937e-02 7.148153e-01 1.808704e+00 1.700374e-01 -2.696633e-02 1.816880e+00 < Electronic dipole moment: 16 2.854703e-01 -2.248026e-02 1.967275e-02 2.870290e-01 7.255932e-01 -5.713913e-02 5.000315e-02 7.295551e-01 < Electronic dipole moment: 17 1.914653e-01 7.412732e-03 1.848539e-02 1.924983e-01 4.866563e-01 1.884129e-02 4.698518e-02 4.892820e-01 < Electronic dipole moment: 18 3.768303e-01 8.240224e-04 1.016516e-02 3.769683e-01 9.578074e-01 2.094456e-03 2.583726e-02 9.581581e-01 < Electronic dipole moment: 19 1.267915e-02 2.869146e-02 1.937750e-02 3.687070e-02 3.222720e-02 7.292643e-02 4.925270e-02 9.371598e-02 < Electronic dipole moment: 20 3.852866e-01 -2.908880e-02 1.579709e-02 3.867059e-01 9.793010e-01 -7.393636e-02 4.015220e-02 9.829086e-01 < Electronic dipole moment: 21 1.478978e-02 -4.399727e-02 9.504209e-03 4.737961e-02 3.759189e-02 -1.118299e-01 2.415729e-02 1.204270e-01 < Electronic dipole moment: 22 6.787831e-02 3.261263e-03 -1.027029e-02 6.872831e-02 1.725295e-01 8.289307e-03 -2.610447e-02 1.746900e-01 < Electronic dipole moment: 23 7.601677e-02 -4.122957e-02 8.527698e-03 8.689734e-02 1.932154e-01 -1.047951e-01 2.167525e-02 2.208711e-01 < Electronic dipole moment: 24 1.220504e-01 1.638084e-04 -9.757463e-03 1.224400e-01 3.102213e-01 4.163594e-04 -2.480100e-02 3.112114e-01 < Electronic dipole moment: 25 1.387051e-01 -2.312962e-02 5.076227e-05 1.406204e-01 3.525533e-01 -5.878965e-02 1.290249e-04 3.574214e-01 < Electronic dipole moment: 26 -2.724762e-01 -2.615671e-02 -3.657006e-03 2.737532e-01 -6.925655e-01 -6.648373e-02 -9.295184e-03 6.958114e-01 < Electronic dipole moment: 27 3.127280e-01 -3.132514e-02 7.868763e-03 3.143914e-01 7.948754e-01 -7.962057e-02 2.000041e-02 7.991035e-01 < Electronic dipole moment: 28 -1.603510e-01 -3.578259e-02 1.910197e-03 1.643060e-01 -4.075716e-01 -9.095029e-02 4.855237e-03 4.176244e-01 < Electronic dipole moment: 29 -1.829966e-01 1.365169e-02 1.371241e-02 1.840167e-01 -4.651311e-01 3.469914e-02 3.485347e-02 4.677240e-01 < Electronic dipole moment: 30 2.282753e-01 3.438830e-02 8.266982e-03 2.309989e-01 5.802180e-01 8.740637e-02 2.101258e-02 5.871408e-01 < Electronic dipole moment: 31 4.300311e-01 -5.713565e-04 5.746278e-03 4.300698e-01 1.093030e+00 -1.452244e-03 1.460558e-02 1.093129e+00 < Electronic dipole moment: 32 2.469719e-01 -2.530770e-02 6.344035e-03 2.483462e-01 6.277401e-01 -6.432578e-02 1.612493e-02 6.312333e-01 < Electronic dipole moment: 33 1.469091e-01 -3.368132e-02 1.481869e-02 1.514474e-01 3.734057e-01 -8.560940e-02 3.766536e-02 3.849409e-01 < Electronic dipole moment: 34 2.067658e-01 8.544679e-03 -2.956369e-03 2.069634e-01 5.255464e-01 2.171841e-02 -7.514341e-03 5.260486e-01 < Electronic dipole moment: 35 1.193320e-01 -3.732143e-03 2.522391e-03 1.194170e-01 3.033117e-01 -9.486163e-03 6.411280e-03 3.035278e-01 < Electronic dipole moment: 36 1.678899e-01 -2.780464e-02 5.167314e-04 1.701775e-01 4.267337e-01 -7.067236e-02 1.313400e-03 4.325482e-01 < Electronic dipole moment: 37 1.730229e-01 -2.435526e-02 -1.187495e-03 1.747326e-01 4.397803e-01 -6.190492e-02 -3.018311e-03 4.441262e-01 < Electronic dipole moment: 38 -4.174591e-01 -1.296293e-01 -2.099947e-02 4.376263e-01 -1.061075e+00 -3.294849e-01 -5.337534e-02 1.112335e+00 < Electronic dipole moment: 39 7.539257e-01 8.960441e-02 -1.549803e-02 7.593899e-01 1.916288e+00 2.277517e-01 -3.939208e-02 1.930177e+00 < Electronic dipole moment: 40 5.472145e-01 -8.148709e-02 3.048835e-02 5.540879e-01 1.390881e+00 -2.071196e-01 7.749367e-02 1.408351e+00 < Electronic dipole moment: 41 -1.855315e-01 5.188094e-02 2.692681e-02 1.945216e-01 -4.715742e-01 1.318682e-01 6.844113e-02 4.944246e-01 < Electronic dipole moment: 42 2.838123e-01 -1.853770e-02 4.931737e-03 2.844598e-01 7.213790e-01 -4.711815e-02 1.253523e-02 7.230248e-01 < Electronic dipole moment: 43 1.034571e-01 -6.272807e-02 -1.694525e-02 1.221693e-01 2.629618e-01 -1.594389e-01 -4.307054e-02 3.105234e-01 < Electronic dipole moment: 44 1.365480e-01 -6.441445e-02 -1.888449e-02 1.521552e-01 3.470704e-01 -1.637252e-01 -4.799959e-02 3.867399e-01 < Electronic dipole moment: 45 -2.835941e-01 -1.297665e-01 -3.686541e-02 3.140446e-01 -7.208244e-01 -3.298335e-01 -9.370256e-02 7.982219e-01 < Electronic dipole moment: 46 4.869130e-01 1.946943e-02 -3.160411e-02 4.883259e-01 1.237610e+00 4.948637e-02 -8.032965e-02 1.241201e+00 < Electronic dipole moment: 47 -7.244462e-02 -1.102797e-02 9.537725e-03 7.389727e-02 -1.841359e-01 -2.803030e-02 2.424248e-02 1.878282e-01 < Electronic dipole moment: 48 3.432769e-01 -8.971716e-02 1.313344e-02 3.550503e-01 8.725230e-01 -2.280383e-01 3.338189e-02 9.024479e-01 < Electronic dipole moment: 49 2.308262e-01 -5.333250e-02 -1.165058e-02 2.371936e-01 5.867018e-01 -1.355577e-01 -2.961282e-02 6.028862e-01 > Electronic dipole moment: 0 6.925678e+00 -1.472434e-01 1.490483e-02 6.927259e+00 1.760332e+01 -3.742554e-01 3.788432e-02 1.760734e+01 > Electronic dipole moment: 1 8.238751e+00 -1.740566e-01 2.353900e-02 8.240623e+00 2.094082e+01 -4.424079e-01 5.983018e-02 2.094558e+01 > Electronic dipole moment: 2 6.926891e+00 -1.472682e-01 1.491281e-02 6.928473e+00 1.760641e+01 -3.743184e-01 3.790460e-02 1.761042e+01 > Electronic dipole moment: 3 8.149346e+00 -1.625820e-01 2.028722e-02 8.150993e+00 2.071358e+01 -4.132424e-01 5.156498e-02 2.071776e+01 > Electronic dipole moment: 4 8.011278e+00 -1.716917e-01 2.166643e-02 8.013147e+00 2.036264e+01 -4.363969e-01 5.507058e-02 2.036739e+01 > Electronic dipole moment: 5 6.926437e+00 -1.472574e-01 1.490900e-02 6.928018e+00 1.760525e+01 -3.742911e-01 3.789490e-02 1.760927e+01 > Electronic dipole moment: 6 7.257904e+00 -1.643965e-01 1.571597e-02 7.259783e+00 1.844776e+01 -4.178544e-01 3.994603e-02 1.845253e+01 > Electronic dipole moment: 7 7.071228e+00 -1.507761e-01 1.580256e-02 7.072853e+00 1.797327e+01 -3.832348e-01 4.016611e-02 1.797740e+01 > Electronic dipole moment: 8 6.997218e+00 -1.480701e-01 1.501355e-02 6.998800e+00 1.778516e+01 -3.763567e-01 3.816064e-02 1.778918e+01 > Electronic dipole moment: 9 7.293471e+00 -2.630295e-01 -1.762699e-02 7.298234e+00 1.853816e+01 -6.685545e-01 -4.480336e-02 1.855026e+01 > Electronic dipole moment: 10 6.943372e+00 -1.493504e-01 1.481513e-02 6.944994e+00 1.764830e+01 -3.796109e-01 3.765631e-02 1.765242e+01 > Electronic dipole moment: 11 6.927570e+00 -1.481580e-01 1.488797e-02 6.929170e+00 1.760813e+01 -3.765801e-01 3.784145e-02 1.761220e+01 > Electronic dipole moment: 12 7.088424e+00 6.093199e-02 4.069354e-02 7.088803e+00 1.801698e+01 1.548737e-01 1.034327e-01 1.801794e+01 > Electronic dipole moment: 13 7.051242e+00 -3.190583e-01 1.209092e-02 7.058467e+00 1.792247e+01 -8.109655e-01 3.073207e-02 1.794084e+01 > Electronic dipole moment: 14 7.163149e+00 -2.015836e-01 2.390643e-02 7.166025e+00 1.820691e+01 -5.123746e-01 6.076409e-02 1.821422e+01 > Electronic dipole moment: 15 6.925732e+00 -1.472261e-01 1.490831e-02 6.927313e+00 1.760346e+01 -3.742115e-01 3.789316e-02 1.760748e+01 > Electronic dipole moment: 16 7.987085e+00 -1.805441e-01 1.414790e-02 7.989137e+00 2.030115e+01 -4.588974e-01 3.596039e-02 2.030637e+01 > Electronic dipole moment: 17 7.009232e+00 -1.299895e-01 2.036885e-02 7.010467e+00 1.781570e+01 -3.304005e-01 5.177245e-02 1.781883e+01 > Electronic dipole moment: 18 7.102465e+00 -1.398261e-01 1.806182e-02 7.103864e+00 1.805267e+01 -3.554024e-01 4.590857e-02 1.805622e+01 > Electronic dipole moment: 19 6.926004e+00 -1.472758e-01 1.489755e-02 6.927586e+00 1.760415e+01 -3.743377e-01 3.786579e-02 1.760817e+01 > Electronic dipole moment: 20 6.926006e+00 -1.472698e-01 1.489484e-02 6.927588e+00 1.760415e+01 -3.743227e-01 3.785892e-02 1.760817e+01 > Electronic dipole moment: 21 7.036413e+00 -4.973125e-01 -1.517316e-03 7.053965e+00 1.788478e+01 -1.264043e+00 -3.856634e-03 1.792939e+01 > Electronic dipole moment: 22 6.925780e+00 -1.472525e-01 1.490252e-02 6.927361e+00 1.760358e+01 -3.742785e-01 3.787843e-02 1.760760e+01 > Electronic dipole moment: 23 6.925777e+00 -1.472676e-01 1.490419e-02 6.927359e+00 1.760357e+01 -3.743170e-01 3.788269e-02 1.760759e+01 > Electronic dipole moment: 24 6.925785e+00 -1.472723e-01 1.490360e-02 6.927367e+00 1.760359e+01 -3.743290e-01 3.788117e-02 1.760761e+01 > Electronic dipole moment: 25 6.926537e+00 -1.460656e-01 1.501401e-02 6.928093e+00 1.760550e+01 -3.712619e-01 3.816182e-02 1.760946e+01 > Electronic dipole moment: 26 7.098017e+00 1.792607e-01 4.728258e-02 7.100437e+00 1.804136e+01 4.556354e-01 1.201804e-01 1.804752e+01 > Electronic dipole moment: 27 6.929571e+00 -1.473906e-01 1.485067e-02 6.931154e+00 1.761322e+01 -3.746297e-01 3.774664e-02 1.761724e+01 > Electronic dipole moment: 28 6.926614e+00 -1.474105e-01 1.487776e-02 6.928198e+00 1.760570e+01 -3.746802e-01 3.781550e-02 1.760973e+01 > Electronic dipole moment: 29 6.927402e+00 -1.476644e-01 1.478548e-02 6.928992e+00 1.760770e+01 -3.753256e-01 3.758094e-02 1.761174e+01 > Electronic dipole moment: 30 7.088924e+00 -2.021420e-01 -4.032855e-03 7.091807e+00 1.801825e+01 -5.137939e-01 -1.025050e-02 1.802558e+01 > Electronic dipole moment: 31 6.233582e+00 -1.408994e-01 9.058196e-03 6.235180e+00 1.584419e+01 -3.581306e-01 2.302364e-02 1.584825e+01 > Electronic dipole moment: 32 6.243537e+00 -1.364163e-01 9.832119e-03 6.245035e+00 1.586949e+01 -3.467357e-01 2.499076e-02 1.587330e+01 > Electronic dipole moment: 33 6.324661e+00 -2.447356e-01 -2.573632e-02 6.329446e+00 1.607569e+01 -6.220559e-01 -6.541522e-02 1.608785e+01 > Electronic dipole moment: 34 6.335417e+00 -2.399223e-01 -2.396983e-02 6.340004e+00 1.610303e+01 -6.098217e-01 -6.092523e-02 1.611469e+01 > Electronic dipole moment: 35 6.329610e+00 -3.596567e-01 6.019652e-03 6.339823e+00 1.608827e+01 -9.141562e-01 1.530043e-02 1.611423e+01 > Electronic dipole moment: 36 6.187071e+00 -4.623915e-01 1.678806e-03 6.204326e+00 1.572597e+01 -1.175282e+00 4.267100e-03 1.576983e+01 > Electronic dipole moment: 37 6.260677e+00 1.221553e-01 4.421456e-02 6.262025e+00 1.591306e+01 3.104878e-01 1.123822e-01 1.591648e+01 > Electronic dipole moment: 38 6.257503e+00 1.946951e-01 4.989210e-02 6.260730e+00 1.590499e+01 4.948656e-01 1.268131e-01 1.591319e+01 > Electronic dipole moment: 39 6.805346e+00 -1.391517e-01 1.330950e-02 6.806782e+00 1.729747e+01 -3.536884e-01 3.382939e-02 1.730112e+01 > Electronic dipole moment: 40 6.924188e+00 -1.570466e-01 1.410084e-02 6.925983e+00 1.759953e+01 -3.991728e-01 3.584077e-02 1.760410e+01 > Electronic dipole moment: 41 6.892663e+00 -1.492278e-01 1.246817e-02 6.894290e+00 1.751941e+01 -3.792993e-01 3.169094e-02 1.752354e+01 > Electronic dipole moment: 42 6.671008e+00 -1.273456e-01 6.743499e-03 6.672227e+00 1.695602e+01 -3.236802e-01 1.714027e-02 1.695911e+01 > Electronic dipole moment: 43 7.519156e+00 -1.582250e-01 1.710285e-02 7.520840e+00 1.911179e+01 -4.021679e-01 4.347112e-02 1.911607e+01 > Electronic dipole moment: 44 7.350092e+00 -1.570217e-01 1.570277e-02 7.351786e+00 1.868207e+01 -3.991094e-01 3.991246e-02 1.868638e+01 > Electronic dipole moment: 45 7.347519e+00 -1.446380e-01 1.342982e-02 7.348955e+00 1.867553e+01 -3.676332e-01 3.413522e-02 1.867918e+01 > Electronic dipole moment: 46 6.418323e+00 -1.461202e-01 8.718179e-03 6.419992e+00 1.631375e+01 -3.714006e-01 2.215941e-02 1.631800e+01 > Electronic dipole moment: 47 6.479658e+00 -2.468640e-01 -2.545123e-02 6.484409e+00 1.646965e+01 -6.274657e-01 -6.469058e-02 1.648173e+01 > Electronic dipole moment: 48 6.336274e+00 -4.827715e-01 -2.329834e-04 6.354639e+00 1.610521e+01 -1.227083e+00 -5.921850e-04 1.615189e+01 > Electronic dipole moment: 49 6.398645e+00 2.323101e-01 5.266316e-02 6.403077e+00 1.626374e+01 5.904736e-01 1.338564e-01 1.627500e+01 < Transition dipole moment: 0 -> 1 1.816002e-02 2.201292e-02 6.006687e-01 6.013462e-01 4.615817e-02 5.595129e-02 1.526748e+00 1.528470e+00 < Transition dipole moment: 0 -> 2 7.633253e-02 6.006544e-01 -1.887082e-02 6.057792e-01 1.940180e-01 1.526711e+00 -4.796486e-02 1.539737e+00 < Transition dipole moment: 0 -> 3 -4.760309e-03 -9.783772e-03 1.725650e-03 1.101638e-02 -1.209950e-02 -2.486787e-02 4.386165e-03 2.800085e-02 < Transition dipole moment: 0 -> 4 -1.355815e-03 3.713544e-02 -9.550730e-03 3.836790e-02 -3.446139e-03 9.438889e-02 -2.427554e-02 9.752149e-02 < Transition dipole moment: 0 -> 5 7.519027e-01 -6.411535e-02 -6.697046e-03 7.546611e-01 1.911147e+00 -1.629650e-01 -1.702220e-02 1.918158e+00 < Transition dipole moment: 0 -> 6 7.851075e-02 5.781276e-03 8.781135e-03 7.921155e-02 1.995545e-01 1.469454e-02 2.231942e-02 2.013357e-01 < Transition dipole moment: 0 -> 7 -1.421625e-03 -1.832990e-02 3.370881e-02 3.839649e-02 -3.613412e-03 -4.658996e-02 8.567927e-02 9.759415e-02 < Transition dipole moment: 0 -> 8 -1.173251e-03 -2.691986e-03 7.392701e-04 3.028172e-03 -2.982107e-03 -6.842348e-03 1.879038e-03 7.696848e-03 < Transition dipole moment: 0 -> 9 5.741234e-02 1.524906e-01 9.031831e-03 1.631904e-01 1.459276e-01 3.875924e-01 2.295663e-02 4.147888e-01 < Transition dipole moment: 0 -> 10 -3.602896e-02 -4.418831e-02 -1.144680e-01 1.278813e-01 -9.157649e-02 -1.123155e-01 -2.909487e-01 3.250418e-01 < Transition dipole moment: 0 -> 11 1.215621e-01 5.922387e-01 -5.955192e-02 6.075117e-01 3.089802e-01 1.505321e+00 -1.513659e-01 1.544141e+00 < Transition dipole moment: 0 -> 12 -1.172043e-02 -7.571266e-02 -7.308069e-01 7.348119e-01 -2.979036e-02 -1.924424e-01 -1.857526e+00 1.867706e+00 < Transition dipole moment: 0 -> 13 -6.572708e-01 -5.325660e-02 -3.157722e-02 6.601805e-01 -1.670616e+00 -1.353648e-01 -8.026131e-02 1.678012e+00 < Transition dipole moment: 0 -> 14 3.040647e-01 1.297747e-02 -4.508307e-02 3.076625e-01 7.728554e-01 3.298544e-02 -1.145897e-01 7.820002e-01 < Transition dipole moment: 0 -> 15 3.626951e-02 1.738186e-02 2.508315e-02 4.740012e-02 9.218793e-02 4.418030e-02 6.375503e-02 1.204791e-01 < Transition dipole moment: 0 -> 16 -5.637971e-02 3.237301e-02 -9.621118e-03 6.572099e-02 -1.433030e-01 8.228400e-02 -2.445445e-02 1.670461e-01 < Transition dipole moment: 0 -> 17 1.966879e-01 -1.011647e-02 3.542303e-03 1.969798e-01 4.999310e-01 -2.571350e-02 9.003639e-03 5.006728e-01 < Transition dipole moment: 0 -> 18 5.030278e-02 -4.389963e-02 -8.853060e-01 8.878199e-01 1.278569e-01 -1.115817e-01 -2.250224e+00 2.256614e+00 < Transition dipole moment: 0 -> 19 1.373652e-01 1.025575e-02 -4.272912e-02 1.442226e-01 3.491477e-01 2.606753e-02 -1.086066e-01 3.665774e-01 < Transition dipole moment: 0 -> 20 1.833845e-01 -9.572945e-01 6.564648e-02 9.769094e-01 4.661171e-01 -2.433200e+00 1.668567e-01 2.483057e+00 < Transition dipole moment: 0 -> 21 -1.219875e-02 8.049629e-03 4.249221e-03 1.522044e-02 -3.100613e-02 2.046012e-02 1.080045e-02 3.868652e-02 < Transition dipole moment: 0 -> 22 -3.536283e-02 9.601016e-05 7.548296e-03 3.615958e-02 -8.988336e-02 2.440335e-04 1.918586e-02 9.190851e-02 < Transition dipole moment: 0 -> 23 5.463187e-03 -5.923888e-02 8.626587e-01 8.647075e-01 1.388604e-02 -1.505702e-01 2.192660e+00 2.197868e+00 < Transition dipole moment: 0 -> 24 4.299134e-02 8.143660e-01 9.296786e-02 8.207821e-01 1.092731e-01 2.069912e+00 2.363008e-01 2.086221e+00 < Transition dipole moment: 0 -> 25 8.066258e-01 1.988667e-01 2.930515e-03 8.307838e-01 2.050239e+00 5.054687e-01 7.448628e-03 2.111642e+00 < Transition dipole moment: 0 -> 26 -1.914500e-02 7.024923e-02 -1.378324e-01 1.558822e-01 -4.866173e-02 1.785558e-01 -3.503352e-01 3.962131e-01 < Transition dipole moment: 0 -> 27 2.257493e-02 -8.859571e-02 1.346011e-01 1.627154e-01 5.737976e-02 -2.251879e-01 3.421220e-01 4.135813e-01 < Transition dipole moment: 0 -> 28 -9.458500e-02 3.175079e-01 4.293678e-01 5.423231e-01 -2.404111e-01 8.070248e-01 1.091344e+00 1.378448e+00 < Transition dipole moment: 0 -> 29 2.688823e-02 -9.961667e-02 6.733013e-01 6.811615e-01 6.834307e-02 -2.532004e-01 1.711361e+00 1.731340e+00 < Transition dipole moment: 0 -> 30 1.644205e-01 -7.693755e-01 7.793242e-02 7.905987e-01 4.179154e-01 -1.955558e+00 1.980845e-01 2.009502e+00 < Transition dipole moment: 0 -> 31 -9.062219e-03 -4.478920e-02 -2.130906e-01 2.179354e-01 -2.303387e-02 -1.138428e-01 -5.416225e-01 5.539365e-01 < Transition dipole moment: 0 -> 32 7.482343e-02 -1.862845e-02 -1.155606e-02 7.796863e-02 1.901822e-01 -4.734880e-02 -2.937259e-02 1.981765e-01 < Transition dipole moment: 0 -> 33 -7.056017e-03 3.621854e-03 2.353980e-03 8.273236e-03 -1.793461e-02 9.205837e-03 5.983223e-03 2.102847e-02 < Transition dipole moment: 0 -> 34 -1.683991e-03 2.554481e-03 2.367630e-03 3.868704e-03 -4.280280e-03 6.492844e-03 6.017917e-03 9.833267e-03 < Transition dipole moment: 0 -> 35 9.954716e-01 -1.821557e-02 -4.649152e-03 9.956491e-01 2.530237e+00 -4.629936e-02 -1.181697e-02 2.530688e+00 < Transition dipole moment: 0 -> 36 -8.461485e-03 -5.894984e-03 -3.490078e-03 1.088707e-02 -2.150695e-02 -1.498356e-02 -8.870895e-03 2.767217e-02 < Transition dipole moment: 0 -> 37 1.747083e-01 3.035987e-02 6.970318e-03 1.774635e-01 4.440644e-01 7.716711e-02 1.771678e-02 4.510674e-01 < Transition dipole moment: 0 -> 38 -1.376540e-02 2.117361e-02 2.287825e-01 2.301722e-01 -3.498816e-02 5.381796e-02 5.815072e-01 5.850395e-01 < Transition dipole moment: 0 -> 39 6.320460e-03 1.647900e-02 -2.052918e-01 2.060491e-01 1.606501e-02 4.188545e-02 -5.217998e-01 5.237247e-01 < Transition dipole moment: 0 -> 40 1.163611e-02 -5.958236e-02 -2.679928e-02 6.636006e-02 2.957605e-02 -1.514433e-01 -6.811699e-02 1.686705e-01 < Transition dipole moment: 0 -> 41 -3.803020e-02 3.269466e-01 -1.427425e-02 3.294603e-01 -9.666314e-02 8.310155e-01 -3.628154e-02 8.374048e-01 < Transition dipole moment: 0 -> 42 6.199524e-02 5.626028e-03 3.523620e-03 6.234964e-02 1.575762e-01 1.429994e-02 8.956150e-03 1.584770e-01 < Transition dipole moment: 0 -> 43 7.485521e-01 4.779958e-03 3.681053e-03 7.485764e-01 1.902630e+00 1.214944e-02 9.356305e-03 1.902692e+00 < Transition dipole moment: 0 -> 44 5.870452e-02 3.712041e-03 1.107456e-03 5.883219e-02 1.492120e-01 9.435068e-03 2.814873e-03 1.495365e-01 < Transition dipole moment: 0 -> 45 8.886961e-03 -2.111698e-03 -1.481154e-02 1.740169e-02 2.258841e-02 -5.367402e-03 -3.764718e-02 4.423070e-02 < Transition dipole moment: 0 -> 46 7.720233e-03 -1.588283e-03 -5.974635e-02 6.026401e-02 1.962288e-02 -4.037014e-03 -1.518601e-01 1.531759e-01 < Transition dipole moment: 0 -> 47 3.807372e-03 6.885691e-03 2.101261e-02 2.243744e-02 9.677377e-03 1.750168e-02 5.340874e-02 5.703029e-02 < Transition dipole moment: 0 -> 48 1.949550e-02 -5.988391e-02 7.544402e-04 6.298196e-02 4.955263e-02 -1.522098e-01 1.917596e-03 1.600842e-01 < Transition dipole moment: 0 -> 49 9.910273e-02 9.947454e-03 3.077606e-03 9.964825e-02 2.518941e-01 2.528391e-02 7.822497e-03 2.532806e-01 > Transition dipole moment: 0 -> 1 -1.068793e-03 3.739911e-04 6.905418e-03 6.997641e-03 -2.716602e-03 9.505907e-04 1.755182e-02 1.778623e-02 > Transition dipole moment: 0 -> 2 2.999788e-06 1.007676e-05 2.092481e-04 2.095121e-04 7.624702e-06 2.561256e-05 5.318557e-04 5.325267e-04 > Transition dipole moment: 0 -> 3 -3.057853e-02 -4.686898e-03 6.229789e-03 3.155668e-02 -7.772290e-02 -1.191291e-02 1.583455e-02 8.020909e-02 > Transition dipole moment: 0 -> 4 -1.356782e-01 4.650784e-03 1.929917e-03 1.357716e-01 -3.448598e-01 1.182112e-02 4.905361e-03 3.450972e-01 > Transition dipole moment: 0 -> 5 -2.159529e-03 1.945418e-04 2.836794e-04 2.186752e-03 -5.488975e-03 4.944761e-04 7.210412e-04 5.558170e-03 > Transition dipole moment: 0 -> 6 -7.959588e-03 -1.247372e-02 -1.687334e-01 1.693810e-01 -2.023126e-02 -3.170504e-02 -4.288777e-01 4.305236e-01 > Transition dipole moment: 0 -> 7 -4.744691e-02 8.952203e-03 -3.488489e-03 4.840992e-02 -1.205980e-01 2.275423e-02 -8.866856e-03 1.230458e-01 > Transition dipole moment: 0 -> 8 1.352147e-04 2.605428e-03 8.230533e-03 8.634130e-03 3.436816e-04 6.622338e-03 2.091993e-02 2.194577e-02 > Transition dipole moment: 0 -> 9 -1.128826e-02 2.318782e-02 4.644452e-01 4.651607e-01 -2.869190e-02 5.893757e-02 1.180502e+00 1.182321e+00 > Transition dipole moment: 0 -> 10 2.858834e-03 2.081744e-02 2.552678e-02 3.306290e-02 7.266433e-03 5.291267e-02 6.488261e-02 8.403752e-02 > Transition dipole moment: 0 -> 11 1.212568e-02 1.318350e-02 8.795696e-04 1.793350e-02 3.082041e-02 3.350911e-02 2.235643e-03 4.558241e-02 > Transition dipole moment: 0 -> 12 -4.331821e-03 -4.910686e-02 1.577519e-01 1.652752e-01 -1.101039e-02 -1.248172e-01 4.009654e-01 4.200878e-01 > Transition dipole moment: 0 -> 13 6.593727e-02 1.890973e-01 1.027288e-01 2.250749e-01 1.675959e-01 4.806375e-01 2.611107e-01 5.720836e-01 > Transition dipole moment: 0 -> 14 -7.343803e-03 -1.530083e-01 3.471210e-01 3.794186e-01 -1.866609e-02 -3.889085e-01 8.822938e-01 9.643861e-01 > Transition dipole moment: 0 -> 15 6.853604e-04 -1.915797e-03 -3.595508e-04 2.066222e-03 1.742013e-03 -4.869472e-03 -9.138873e-04 5.251814e-03 > Transition dipole moment: 0 -> 16 7.236926e-04 -1.499817e-03 8.347089e-02 8.348750e-02 1.839444e-03 -3.812156e-03 2.121619e-01 2.122041e-01 > Transition dipole moment: 0 -> 17 9.579808e-02 -6.534804e-03 -1.148193e-03 9.602757e-02 2.434945e-01 -1.660982e-02 -2.918417e-03 2.440778e-01 > Transition dipole moment: 0 -> 18 5.539641e-01 -1.624406e-02 1.318316e-04 5.542022e-01 1.408036e+00 -4.128829e-02 3.350826e-04 1.408642e+00 > Transition dipole moment: 0 -> 19 -4.435271e-04 -1.428970e-03 4.425951e-03 4.672014e-03 -1.127334e-03 -3.632079e-03 1.124965e-02 1.187508e-02 > Transition dipole moment: 0 -> 20 -4.626868e-03 4.932033e-03 1.050263e-03 6.843677e-03 -1.176033e-02 1.253598e-02 2.669504e-03 1.739490e-02 > Transition dipole moment: 0 -> 21 -5.489818e-03 1.620835e-02 1.754670e-01 1.762995e-01 -1.395373e-02 4.119753e-02 4.459927e-01 4.481087e-01 > Transition dipole moment: 0 -> 22 -1.892113e-03 1.735929e-03 -2.280143e-04 2.577893e-03 -4.809272e-03 4.412292e-03 -5.795548e-04 6.552351e-03 > Transition dipole moment: 0 -> 23 2.812256e-04 -4.508223e-04 1.578213e-03 1.665258e-03 7.148043e-04 -1.145876e-03 4.011417e-03 4.232664e-03 > Transition dipole moment: 0 -> 24 -8.664958e-04 1.901476e-03 2.677617e-03 3.396478e-03 -2.202413e-03 4.833072e-03 6.805825e-03 8.632987e-03 > Transition dipole moment: 0 -> 25 -3.244250e-03 1.326496e-02 -2.973986e-03 1.397601e-02 -8.246064e-03 3.371617e-02 -7.559120e-03 3.552348e-02 > Transition dipole moment: 0 -> 26 -5.535662e-03 1.922831e-01 -1.481088e-02 1.929321e-01 -1.407025e-02 4.887350e-01 -3.764551e-02 4.903846e-01 > Transition dipole moment: 0 -> 27 6.983246e-02 -5.289176e-03 6.823228e-05 7.003251e-02 1.774964e-01 -1.344375e-02 1.734292e-04 1.780049e-01 > Transition dipole moment: 0 -> 28 -1.012039e-03 -1.805832e-05 3.499958e-03 3.643385e-03 -2.572347e-03 -4.589969e-05 8.896007e-03 9.260563e-03 > Transition dipole moment: 0 -> 29 1.191572e-03 6.328003e-04 3.580994e-03 3.826722e-03 3.028674e-03 1.608418e-03 9.101981e-03 9.726558e-03 > Transition dipole moment: 0 -> 30 4.514613e-02 -1.522240e-02 5.132506e-03 4.791907e-02 1.147500e-01 -3.869149e-02 1.304553e-02 1.217981e-01 > Transition dipole moment: 0 -> 31 -9.352853e-04 6.748310e-03 -2.447334e-02 2.540391e-02 -2.377259e-03 1.715250e-02 -6.220504e-02 6.457032e-02 > Transition dipole moment: 0 -> 32 -1.785831e-02 -2.357404e-02 -7.217975e-03 3.044263e-02 -4.539130e-02 -5.991925e-02 -1.834627e-02 7.737746e-02 > Transition dipole moment: 0 -> 33 1.148550e-03 -1.137996e-02 5.449116e-02 5.567863e-02 2.919323e-03 -2.892498e-02 1.385028e-01 1.415210e-01 > Transition dipole moment: 0 -> 34 2.210630e-02 5.015821e-02 1.514746e-02 5.686809e-02 5.618861e-02 1.274895e-01 3.850100e-02 1.445443e-01 > Transition dipole moment: 0 -> 35 6.244514e-02 1.114908e-02 -8.088046e-03 6.394618e-02 1.587197e-01 2.833815e-02 -2.055777e-02 1.625350e-01 > Transition dipole moment: 0 -> 36 9.716194e-03 -1.088932e-02 3.268562e-02 3.579569e-02 2.469611e-02 -2.767789e-02 8.307858e-02 9.098359e-02 > Transition dipole moment: 0 -> 37 -2.560183e-02 3.761488e-02 2.154838e-02 5.034546e-02 -6.507338e-02 9.560750e-02 5.477053e-02 1.279654e-01 > Transition dipole moment: 0 -> 38 1.963125e-02 -3.135946e-02 1.573909e-02 4.020598e-02 4.989766e-02 -7.970781e-02 4.000479e-02 1.021934e-01 > Transition dipole moment: 0 -> 39 9.747886e-02 -2.856005e-03 3.320506e-03 9.757720e-02 2.477666e-01 -7.259242e-03 8.439886e-03 2.480166e-01 > Transition dipole moment: 0 -> 40 -2.103129e-02 2.862016e-03 2.170248e-02 3.035628e-02 -5.345622e-02 7.274519e-03 5.516220e-02 7.715799e-02 > Transition dipole moment: 0 -> 41 7.896889e-02 -2.063560e-02 -2.574638e-03 8.166114e-02 2.007189e-01 -5.245048e-02 -6.544078e-03 2.075620e-01 > Transition dipole moment: 0 -> 42 2.222399e-01 -1.858076e-02 -2.072053e-03 2.230249e-01 5.648776e-01 -4.722759e-02 -5.266633e-03 5.668729e-01 > Transition dipole moment: 0 -> 43 -4.379431e-02 2.849735e-03 9.479267e-04 4.389716e-02 -1.113140e-01 7.243305e-03 2.409390e-03 1.115755e-01 > Transition dipole moment: 0 -> 44 -1.402690e-03 3.158511e-03 7.328222e-02 7.336367e-02 -3.565284e-03 8.028136e-03 1.862649e-01 1.864719e-01 > Transition dipole moment: 0 -> 45 -9.707777e-03 8.805926e-02 3.080064e-03 8.864627e-02 -2.467471e-02 2.238244e-01 7.828745e-03 2.253164e-01 > Transition dipole moment: 0 -> 46 2.642147e-01 -2.962351e-03 1.771424e-03 2.642372e-01 6.715668e-01 -7.529547e-03 4.502511e-03 6.716241e-01 > Transition dipole moment: 0 -> 47 -6.201352e-02 -4.430592e-03 1.906214e-03 6.220080e-02 -1.576227e-01 -1.126144e-02 4.845112e-03 1.580987e-01 > Transition dipole moment: 0 -> 48 7.197395e-03 -1.687128e-03 -3.444346e-02 3.522784e-02 1.829396e-02 -4.288252e-03 -8.754656e-02 8.954026e-02 > Transition dipole moment: 0 -> 49 1.597646e-02 -3.510318e-02 2.236435e-03 3.863266e-02 4.060813e-02 -8.922341e-02 5.684453e-03 9.819445e-02 < (inc. core rep.): -4.912965e+00 -1.336896e+02 < Total: -4.912965e+00 -1.336896e+02 > (inc. core rep.): 1.274665e+01 3.468568e+02 > Total: 1.274665e+01 3.468568e+02 < Energy of MO: 0 occ -1.391002e+00 -3.785140e+01 < Energy of MO: 1 occ -9.529724e-01 -2.593191e+01 < Energy of MO: 2 occ -6.905779e-01 -1.879173e+01 < Energy of MO: 3 occ -6.836936e-01 -1.860440e+01 < Energy of MO: 4 occ -5.644437e-01 -1.535942e+01 < Energy of MO: 5 occ -4.972347e-01 -1.353055e+01 < Energy of MO: 6 occ -4.889254e-01 -1.330444e+01 < Energy of MO: 7 unocc 1.399863e-01 3.809251e+00 < Energy of MO: 8 unocc 1.648523e-01 4.485894e+00 < Energy of MO: 9 unocc 2.514517e-01 6.842403e+00 < Energy of MO: 10 unocc 2.566716e-01 6.984445e+00 < Energy of MO: 11 unocc 2.619730e-01 7.128705e+00 < Energy of MO: 12 unocc 2.638385e-01 7.179468e+00 < Energy of MO: 13 unocc 3.421475e-01 9.310382e+00 > Energy of MO: 0 occ -3.404394e+00 -9.263901e+01 > Energy of MO: 1 occ -2.917660e+00 -7.939421e+01 > Energy of MO: 2 occ -2.787613e+00 -7.585541e+01 > Energy of MO: 3 occ -2.783169e+00 -7.573450e+01 > Energy of MO: 4 occ -2.560711e+00 -6.968106e+01 > Energy of MO: 5 occ -2.295220e+00 -6.245661e+01 > Energy of MO: 6 occ -2.288504e+00 -6.227387e+01 > Energy of MO: 7 unocc -2.089224e+00 -5.685113e+01 > Energy of MO: 8 unocc -1.994534e+00 -5.427446e+01 > Energy of MO: 9 unocc -1.993710e+00 -5.425205e+01 > Energy of MO: 10 unocc -1.819092e+00 -4.950041e+01 > Energy of MO: 11 unocc -1.663183e+00 -4.525788e+01 > Energy of MO: 12 unocc -1.643519e+00 -4.472280e+01 > Energy of MO: 13 unocc -1.633372e+00 -4.444666e+01 < Electronic energy(SCF): -5.343724e+00 -1.454113e+02 > Electronic energy(SCF): 1.259617e+01 3.427620e+02 < Core repulsion energy: 2.670698e+01 7.267398e+02 > Core repulsion energy: 2.670201e+01 7.266044e+02 < Total Dipole moment(SCF): 1.297713e-01 -2.689427e-02 -9.165900e-03 1.328454e-01 3.298457e-01 -6.835843e-02 -2.329740e-02 3.376594e-01 > Total Dipole moment(SCF): 6.899411e+00 -1.585256e-01 7.846277e-04 6.901232e+00 1.753656e+01 -4.029319e-01 1.994325e-03 1.754119e+01 < Electronic Dipole moment(SCF): 1.574583e-01 -1.558789e-02 4.965335e-03 1.583059e-01 4.002192e-01 -3.962048e-02 1.262062e-02 4.023735e-01 > Electronic Dipole moment(SCF): 6.927167e+00 -1.472479e-01 1.491029e-02 6.928748e+00 1.760710e+01 -3.742668e-01 3.789819e-02 1.761112e+01 < Core Dipole moment: -2.768702e-02 -1.130638e-02 -1.413123e-02 3.307714e-02 -7.037341e-02 -2.873795e-02 -3.591802e-02 8.407372e-02 > Core Dipole moment: -2.775561e-02 -1.127770e-02 -1.412567e-02 3.312242e-02 -7.054774e-02 -2.866506e-02 -3.590387e-02 8.418882e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -5.154986e-02 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -5.264390e-02 < Mulliken charge(SCF): 0 2 H 1.000000e+00 2.324139e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 1.217279e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 1.484305e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 1.576610e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 1.597562e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 2.219481e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -5.380445e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.795395e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Excitation energies: 1 4.276559e-01 1.163720e+01 9.852488e-01 (6 -> 7) < Excitation energies: 2 4.354300e-01 1.184875e+01 9.851206e-01 (5 -> 7) < Excitation energies: 3 4.502573e-01 1.225222e+01 9.815643e-01 (6 -> 8) < Excitation energies: 4 4.568217e-01 1.243085e+01 9.782081e-01 (5 -> 8) < Excitation energies: 5 4.986522e-01 1.356913e+01 9.919595e-01 (4 -> 7) < Excitation energies: 6 5.091360e-01 1.385441e+01 9.557023e-01 (4 -> 8) < Excitation energies: 7 5.168372e-01 1.406397e+01 6.824304e-01 (6 -> 12) < Excitation energies: 8 5.209699e-01 1.417643e+01 -7.053834e-01 (6 -> 11) < Excitation energies: 9 5.350979e-01 1.456087e+01 -6.433145e-01 (6 -> 9) < Excitation energies: 10 5.374209e-01 1.462408e+01 6.642274e-01 (6 -> 12) < Excitation energies: 11 5.399849e-01 1.469386e+01 -6.396351e-01 (6 -> 10) < Excitation energies: 12 5.469911e-01 1.488450e+01 6.341059e-01 (6 -> 11) < Excitation energies: 13 5.732337e-01 1.559861e+01 6.338304e-01 (5 -> 11) < Excitation energies: 14 5.751313e-01 1.565024e+01 8.544869e-01 (4 -> 9) < Excitation energies: 15 5.791634e-01 1.575996e+01 8.757651e-01 (4 -> 10) < Excitation energies: 16 5.850981e-01 1.592146e+01 -6.521026e-01 (4 -> 11) < Excitation energies: 17 5.856219e-01 1.593571e+01 6.614455e-01 (4 -> 12) < Excitation energies: 18 6.013091e-01 1.636258e+01 7.889690e-01 (6 -> 13) < Excitation energies: 19 6.057021e-01 1.648212e+01 6.396753e-01 (5 -> 12) < Excitation energies: 20 6.148194e-01 1.673022e+01 7.671727e-01 (5 -> 13) < Excitation energies: 21 6.199444e-01 1.686968e+01 9.856634e-01 (3 -> 7) < Excitation energies: 22 6.267215e-01 1.705410e+01 9.846358e-01 (2 -> 7) < Excitation energies: 23 6.535157e-01 1.778321e+01 9.482204e-01 (3 -> 8) < Excitation energies: 24 6.594426e-01 1.794449e+01 9.460839e-01 (2 -> 8) < Excitation energies: 25 7.066031e-01 1.922780e+01 6.952704e-01 (4 -> 13) < Excitation energies: 26 7.241911e-01 1.970640e+01 -6.775447e-01 (2 -> 9) < Excitation energies: 27 7.282776e-01 1.981760e+01 -6.956982e-01 (3 -> 11) < Excitation energies: 28 7.371647e-01 2.005943e+01 5.801119e-01 (3 -> 9) < Excitation energies: 29 7.379316e-01 2.008030e+01 7.292444e-01 (3 -> 12) < Excitation energies: 30 7.388625e-01 2.010563e+01 5.993447e-01 (3 -> 10) < Excitation energies: 31 7.404538e-01 2.014893e+01 6.686804e-01 (3 -> 11) < Excitation energies: 32 7.848377e-01 2.135669e+01 6.221355e-01 (2 -> 11) < Excitation energies: 33 7.867718e-01 2.140932e+01 9.766259e-01 (3 -> 13) < Excitation energies: 34 7.954698e-01 2.164601e+01 9.387844e-01 (2 -> 13) < Excitation energies: 35 8.244787e-01 2.243539e+01 5.763941e-01 (4 -> 13) < Excitation energies: 36 9.083215e-01 2.471688e+01 9.132090e-01 (1 -> 7) < Excitation energies: 37 9.616440e-01 2.616788e+01 8.902421e-01 (1 -> 8) < Excitation energies: 38 1.003960e+00 2.731936e+01 9.951747e-01 (1 -> 9) < Excitation energies: 39 1.009165e+00 2.746099e+01 9.949558e-01 (1 -> 10) < Excitation energies: 40 1.014915e+00 2.761747e+01 9.864004e-01 (1 -> 11) < Excitation energies: 41 1.017038e+00 2.767523e+01 9.857869e-01 (1 -> 12) < Excitation energies: 42 1.088514e+00 2.962021e+01 9.743003e-01 (1 -> 13) < Excitation energies: 43 1.352754e+00 3.681060e+01 9.746811e-01 (0 -> 7) < Excitation energies: 44 1.358791e+00 3.697489e+01 9.932472e-01 (0 -> 8) < Excitation energies: 45 1.437606e+00 3.911956e+01 9.126840e-01 (0 -> 9) < Excitation energies: 46 1.445426e+00 3.933235e+01 8.983228e-01 (0 -> 10) < Excitation energies: 47 1.448136e+00 3.940609e+01 8.680721e-01 (0 -> 12) < Excitation energies: 48 1.452630e+00 3.952838e+01 8.851702e-01 (0 -> 11) < Excitation energies: 49 1.552843e+00 4.225536e+01 9.840627e-01 (0 -> 13) > Excitation energies: 1 1.402325e-01 3.815951e+00 9.666058e-01 (6 -> 7) > Excitation energies: 2 1.478395e-01 4.022949e+00 2.936382e-02 (6 -> 7) > Excitation energies: 3 2.656482e-01 7.228714e+00 9.964951e-01 (6 -> 9) > Excitation energies: 4 2.681687e-01 7.297301e+00 9.374025e-01 (6 -> 8) > Excitation energies: 5 2.732745e-01 7.436236e+00 1.913352e-02 (6 -> 8) > Excitation energies: 6 2.759907e-01 7.510149e+00 9.611489e-01 (6 -> 10) > Excitation energies: 7 2.767943e-01 7.532017e+00 3.424742e-01 (6 -> 8) > Excitation energies: 8 2.847322e-01 7.748020e+00 2.247233e-01 (5 -> 7) > Excitation energies: 9 4.183504e-01 1.138399e+01 9.798511e-01 (6 -> 11) > Excitation energies: 10 4.274973e-01 1.163289e+01 -1.056566e-01 (5 -> 7) > Excitation energies: 11 4.424208e-01 1.203898e+01 5.088224e-02 (6 -> 12) > Excitation energies: 12 4.466358e-01 1.215368e+01 7.592814e-01 (6 -> 13) > Excitation energies: 13 4.541724e-01 1.235876e+01 7.132220e-01 (6 -> 12) > Excitation energies: 14 4.545409e-01 1.236879e+01 7.516322e-01 (5 -> 12) > Excitation energies: 15 5.484449e-01 1.492406e+01 1.049183e-02 (5 -> 13) > Excitation energies: 16 5.486121e-01 1.492861e+01 9.690836e-01 (4 -> 8) > Excitation energies: 17 5.883604e-01 1.601023e+01 4.256515e-01 (5 -> 13) > Excitation energies: 18 6.217224e-01 1.691806e+01 -6.279478e-01 (4 -> 10) > Excitation energies: 19 6.929669e-01 1.885674e+01 1.514075e-02 (6 -> 11) > Excitation energies: 20 6.973957e-01 1.897725e+01 1.519144e-02 (5 -> 11) > Excitation energies: 21 7.866108e-01 2.140494e+01 9.833469e-01 (4 -> 12) > Excitation energies: 22 7.880141e-01 2.144313e+01 8.802781e-03 (4 -> 11) > Excitation energies: 23 7.888062e-01 2.146468e+01 7.785021e-03 (6 -> 9) > Excitation energies: 24 7.924519e-01 2.156389e+01 1.017461e-02 (4 -> 12) > Excitation energies: 25 7.932346e-01 2.158519e+01 6.635191e-02 (4 -> 13) > Excitation energies: 26 7.946063e-01 2.162251e+01 9.656012e-01 (4 -> 13) > Excitation energies: 27 8.117663e-01 2.208946e+01 -5.966146e-02 (4 -> 10) > Excitation energies: 28 9.135791e-01 2.485995e+01 2.439127e-02 (4 -> 8) > Excitation energies: 29 9.138554e-01 2.486747e+01 5.376021e-02 (4 -> 11) > Excitation energies: 30 9.261049e-01 2.520080e+01 7.054540e-01 (4 -> 11) > Excitation energies: 31 9.605980e-01 2.613941e+01 9.987180e-01 (3 -> 10) > Excitation energies: 32 9.655673e-01 2.627463e+01 9.925597e-01 (2 -> 10) > Excitation energies: 33 1.116280e+00 3.037576e+01 9.987769e-01 (3 -> 11) > Excitation energies: 34 1.120302e+00 3.048520e+01 9.851527e-01 (2 -> 11) > Excitation energies: 35 1.129313e+00 3.073042e+01 8.345432e-01 (3 -> 12) > Excitation energies: 36 1.140014e+00 3.102162e+01 9.561340e-01 (2 -> 12) > Excitation energies: 37 1.144875e+00 3.115388e+01 7.588516e-01 (3 -> 13) > Excitation energies: 38 1.147497e+00 3.122524e+01 7.313091e-01 (2 -> 13) > Excitation energies: 39 1.182445e+00 3.217623e+01 3.890818e-01 (1 -> 10) > Excitation energies: 40 1.214659e+00 3.305282e+01 1.547083e-01 (4 -> 12) > Excitation energies: 41 1.222713e+00 3.327198e+01 -2.756523e-01 (1 -> 11) > Excitation energies: 42 1.237083e+00 3.366300e+01 -5.448647e-01 (1 -> 11) > Excitation energies: 43 1.308131e+00 3.559635e+01 9.974444e-01 (0 -> 7) > Excitation energies: 44 1.405396e+00 3.824308e+01 9.992017e-01 (0 -> 8) > Excitation energies: 45 1.405992e+00 3.825930e+01 9.991551e-01 (0 -> 9) > Excitation energies: 46 1.602190e+00 4.359815e+01 9.743608e-01 (0 -> 10) > Excitation energies: 47 1.720641e+00 4.682140e+01 9.911128e-01 (0 -> 11) > Excitation energies: 48 1.735064e+00 4.721387e+01 9.955541e-01 (0 -> 12) > Excitation energies: 49 1.745164e+00 4.748872e+01 9.950956e-01 (0 -> 13) < Total dipole moment: 0 1.297713e-01 -2.689427e-02 -9.165900e-03 1.328454e-01 3.298457e-01 -6.835843e-02 -2.329740e-02 3.376594e-01 < Total dipole moment: 1 2.284085e-01 -1.879263e-02 2.603122e-03 2.291951e-01 5.805566e-01 -4.776610e-02 6.616477e-03 5.825558e-01 < Total dipole moment: 2 1.430656e-01 -2.948666e-02 -9.057507e-03 1.463533e-01 3.636366e-01 -7.494763e-02 -2.302189e-02 3.719929e-01 < Total dipole moment: 3 2.569295e-01 -1.931437e-02 7.595313e-04 2.576556e-01 6.530499e-01 -4.909223e-02 1.930536e-03 6.548953e-01 < Total dipole moment: 4 1.750361e-01 -2.959704e-02 -1.073406e-02 1.778450e-01 4.448975e-01 -7.522818e-02 -2.728326e-02 4.520370e-01 < Total dipole moment: 5 2.009570e-01 -4.246389e-02 -1.902975e-02 2.062741e-01 5.107818e-01 -1.079325e-01 -4.836882e-02 5.242966e-01 < Total dipole moment: 6 2.195294e-01 -4.079556e-02 -1.929412e-02 2.241198e-01 5.579881e-01 -1.036920e-01 -4.904078e-02 5.696558e-01 < Total dipole moment: 7 -1.792980e-01 -1.932667e-02 -1.769898e-05 1.803366e-01 -4.557301e-01 -4.912352e-02 -4.498633e-05 4.583700e-01 < Total dipole moment: 8 5.498330e-01 -1.625519e-02 5.720861e-03 5.501030e-01 1.397536e+00 -4.131657e-02 1.454098e-02 1.398223e+00 < Total dipole moment: 9 -1.206678e-01 -2.145770e-02 -1.492929e-03 1.225699e-01 -3.067070e-01 -5.454006e-02 -3.794648e-03 3.115417e-01 < Total dipole moment: 10 -4.245079e-02 4.315559e-04 3.308187e-04 4.245427e-02 -1.078992e-01 1.096906e-03 8.408575e-04 1.079080e-01 < Total dipole moment: 11 4.923155e-01 -6.054697e-03 -1.715026e-04 4.923528e-01 1.251341e+00 -1.538951e-02 -4.359163e-04 1.251436e+00 < Total dipole moment: 12 4.702525e-01 -1.800080e-02 1.711295e-03 4.706000e-01 1.195263e+00 -4.575347e-02 4.349679e-03 1.196146e+00 < Total dipole moment: 13 2.630473e-01 -5.408279e-02 5.760177e-04 2.685501e-01 6.685996e-01 -1.374648e-01 1.464091e-03 6.825863e-01 < Total dipole moment: 14 -1.474769e-01 -1.101436e-01 -2.777134e-02 1.861513e-01 -3.748490e-01 -2.799570e-01 -7.058772e-02 4.731494e-01 < Total dipole moment: 15 6.845135e-01 5.576877e-02 -2.480654e-02 6.872294e-01 1.739860e+00 1.417501e-01 -6.305194e-02 1.746763e+00 < Total dipole moment: 16 2.581969e-01 -3.382039e-02 5.553654e-03 2.604617e-01 6.562711e-01 -8.596287e-02 1.411598e-02 6.620277e-01 < Total dipole moment: 17 1.637082e-01 -3.876401e-03 4.353039e-03 1.638119e-01 4.161047e-01 -9.852831e-03 1.106432e-02 4.163684e-01 < Total dipole moment: 18 3.482815e-01 -1.063946e-02 -3.969291e-03 3.484666e-01 8.852435e-01 -2.704283e-02 -1.008893e-02 8.857139e-01 < Total dipole moment: 19 -1.394794e-02 1.730101e-02 5.204532e-03 2.282449e-02 -3.545214e-02 4.397479e-02 1.322860e-02 5.801407e-02 < Total dipole moment: 20 3.572665e-01 -4.034576e-02 1.679519e-03 3.595413e-01 9.080811e-01 -1.025487e-01 4.268912e-03 9.138631e-01 < Total dipole moment: 21 -1.291371e-02 -5.532923e-02 -4.638093e-03 5.700526e-02 -3.282338e-02 -1.406329e-01 -1.178886e-02 1.448930e-01 < Total dipole moment: 22 4.018651e-02 -8.076929e-03 -2.441267e-02 4.770924e-02 1.021439e-01 -2.052951e-02 -6.205083e-02 1.212648e-01 < Total dipole moment: 23 4.840334e-02 -5.255890e-02 -5.611159e-03 7.167152e-02 1.230290e-01 -1.335914e-01 -1.426215e-02 1.821709e-01 < Total dipole moment: 24 9.441681e-02 -1.117695e-02 -2.389492e-02 9.803278e-02 2.399836e-01 -2.840899e-02 -6.073484e-02 2.491745e-01 < Total dipole moment: 25 1.115988e-01 -3.436495e-02 -1.410772e-02 1.176192e-01 2.836559e-01 -8.734701e-02 -3.585826e-02 2.989582e-01 < Total dipole moment: 26 -2.990760e-01 -3.750935e-02 -1.780796e-02 3.019446e-01 -7.601756e-01 -9.533929e-02 -4.526334e-02 7.674668e-01 < Total dipole moment: 27 2.827942e-01 -4.243209e-02 -6.215349e-03 2.860274e-01 7.187913e-01 -1.078516e-01 -1.579784e-02 7.270093e-01 < Total dipole moment: 28 -1.838191e-01 -4.781404e-02 -1.224762e-02 1.903304e-01 -4.672216e-01 -1.215312e-01 -3.113035e-02 4.837716e-01 < Total dipole moment: 29 -2.084721e-01 2.004774e-03 -4.554936e-04 2.084823e-01 -5.298834e-01 5.095628e-03 -1.157750e-03 5.299092e-01 < Total dipole moment: 30 1.955802e-01 2.346377e-02 -5.872577e-03 1.970702e-01 4.971154e-01 5.963898e-02 -1.492660e-02 5.009025e-01 < Total dipole moment: 31 4.016773e-01 -1.157253e-02 -8.418421e-03 4.019321e-01 1.020962e+00 -2.941445e-02 -2.139750e-02 1.021610e+00 < Total dipole moment: 32 2.185277e-01 -3.673790e-02 -7.768249e-03 2.217304e-01 5.554421e-01 -9.337845e-02 -1.974492e-02 5.635826e-01 < Total dipole moment: 33 1.190849e-01 -4.505101e-02 6.903944e-04 1.273235e-01 3.026836e-01 -1.145083e-01 1.754808e-03 3.236241e-01 < Total dipole moment: 34 1.790154e-01 -2.742921e-03 -1.711741e-02 1.798528e-01 4.550118e-01 -6.971811e-03 -4.350811e-02 4.571404e-01 < Total dipole moment: 35 9.241873e-02 -1.505531e-02 -1.163579e-02 9.435717e-02 2.349050e-01 -3.826680e-02 -2.957523e-02 2.398321e-01 < Total dipole moment: 36 1.400664e-01 -3.913312e-02 -1.361348e-02 1.460662e-01 3.560134e-01 -9.946649e-02 -3.460201e-02 3.712633e-01 < Total dipole moment: 37 1.454388e-01 -3.565776e-02 -1.532334e-02 1.505282e-01 3.696687e-01 -9.063300e-02 -3.894805e-02 3.826045e-01 < Total dipole moment: 38 -4.455796e-01 -1.411357e-01 -3.515194e-02 4.687175e-01 -1.132551e+00 -3.587312e-01 -8.934734e-02 1.191361e+00 < Total dipole moment: 39 7.266227e-01 7.847773e-02 -2.966708e-02 7.314502e-01 1.846891e+00 1.994705e-01 -7.540621e-02 1.859161e+00 < Total dipole moment: 40 5.168549e-01 -9.220117e-02 1.645361e-02 5.252721e-01 1.313714e+00 -2.343520e-01 4.182092e-02 1.335109e+00 < Total dipole moment: 41 -2.106081e-01 3.996720e-02 1.274469e-02 2.147454e-01 -5.353126e-01 1.015865e-01 3.239378e-02 5.458285e-01 < Total dipole moment: 42 2.560885e-01 -2.986062e-02 -9.204619e-03 2.579878e-01 6.509122e-01 -7.589814e-02 -2.339581e-02 6.557397e-01 < Total dipole moment: 43 7.579149e-02 -7.403013e-02 -3.107098e-02 1.104093e-01 1.926428e-01 -1.881659e-01 -7.897456e-02 2.806325e-01 < Total dipole moment: 44 1.089042e-01 -7.571908e-02 -3.300988e-02 1.366863e-01 2.768068e-01 -1.924588e-01 -8.390275e-02 3.474220e-01 < Total dipole moment: 45 -3.101805e-01 -1.409414e-01 -5.100515e-02 3.444966e-01 -7.884002e-01 -3.582374e-01 -1.296422e-01 8.756233e-01 < Total dipole moment: 46 4.587002e-01 8.045783e-03 -4.580165e-02 4.610514e-01 1.165900e+00 2.045034e-02 -1.164162e-01 1.171876e+00 < Total dipole moment: 47 -1.011557e-01 -2.231002e-02 -4.583391e-03 1.036881e-01 -2.571122e-01 -5.670642e-02 -1.164982e-02 2.635489e-01 < Total dipole moment: 48 3.161505e-01 -1.010368e-01 -9.130854e-04 3.319042e-01 8.035746e-01 -2.568100e-01 -2.320832e-03 8.436166e-01 < Total dipole moment: 49 2.031752e-01 -6.463831e-02 -2.577873e-02 2.147622e-01 5.164199e-01 -1.642942e-01 -6.552302e-02 5.458712e-01 > Total dipole moment: 0 6.899411e+00 -1.585256e-01 7.846277e-04 6.901232e+00 1.753656e+01 -4.029319e-01 1.994325e-03 1.754119e+01 > Total dipole moment: 1 8.212110e+00 -1.853245e-01 9.416684e-03 8.214206e+00 2.087311e+01 -4.710481e-01 2.393483e-02 2.087843e+01 > Total dipole moment: 2 6.900623e+00 -1.585503e-01 7.925942e-04 6.902444e+00 1.753964e+01 -4.029948e-01 2.014574e-03 1.754427e+01 > Total dipole moment: 3 8.123063e+00 -1.738742e-01 6.166259e-03 8.124926e+00 2.064677e+01 -4.419442e-01 1.567307e-02 2.065151e+01 > Total dipole moment: 4 7.985165e+00 -1.829743e-01 7.545899e-03 7.987265e+00 2.029627e+01 -4.650745e-01 1.917977e-02 2.030161e+01 > Total dipole moment: 5 6.900170e+00 -1.585396e-01 7.887911e-04 6.901992e+00 1.753849e+01 -4.029676e-01 2.004907e-03 1.754312e+01 > Total dipole moment: 6 7.230868e+00 -1.756822e-01 1.584041e-03 7.233002e+00 1.837904e+01 -4.465396e-01 4.026230e-03 1.838446e+01 > Total dipole moment: 7 7.044779e+00 -1.620539e-01 1.681150e-03 7.046643e+00 1.790605e+01 -4.119000e-01 4.273058e-03 1.791078e+01 > Total dipole moment: 8 6.970972e+00 -1.593521e-01 8.933306e-04 6.972793e+00 1.771845e+01 -4.050327e-01 2.270620e-03 1.772307e+01 > Total dipole moment: 9 7.266585e+00 -2.746618e-01 -3.198939e-02 7.271844e+00 1.846982e+01 -6.981209e-01 -8.130894e-02 1.848319e+01 > Total dipole moment: 10 6.917115e+00 -1.606435e-01 6.955297e-04 6.918980e+00 1.758156e+01 -4.083151e-01 1.767861e-03 1.758630e+01 > Total dipole moment: 11 6.901305e+00 -1.594540e-01 7.682562e-04 6.903147e+00 1.754137e+01 -4.052918e-01 1.952713e-03 1.754605e+01 > Total dipole moment: 12 7.061581e+00 5.011012e-02 2.655754e-02 7.061809e+00 1.794875e+01 1.273673e-01 6.750255e-02 1.794933e+01 > Total dipole moment: 13 7.024473e+00 -3.304791e-01 -1.883048e-03 7.032243e+00 1.785443e+01 -8.399943e-01 -4.786232e-03 1.787418e+01 > Total dipole moment: 14 7.136002e+00 -2.126496e-01 9.952298e-03 7.139176e+00 1.813791e+01 -5.405015e-01 2.529622e-02 1.814598e+01 > Total dipole moment: 15 6.899465e+00 -1.585082e-01 7.881358e-04 6.901286e+00 1.753670e+01 -4.028877e-01 2.003242e-03 1.754132e+01 > Total dipole moment: 16 7.960418e+00 -1.918079e-01 2.784829e-05 7.962728e+00 2.023337e+01 -4.875271e-01 7.078331e-05 2.023924e+01 > Total dipole moment: 17 6.982772e+00 -1.411687e-01 6.288639e-03 6.984202e+00 1.774844e+01 -3.588150e-01 1.598413e-02 1.775207e+01 > Total dipole moment: 18 7.075747e+00 -1.510604e-01 3.968904e-03 7.077360e+00 1.798476e+01 -3.839573e-01 1.008795e-02 1.798886e+01 > Total dipole moment: 19 6.899736e+00 -1.585580e-01 7.772840e-04 6.901558e+00 1.753738e+01 -4.030142e-01 1.975659e-03 1.754201e+01 > Total dipole moment: 20 6.899738e+00 -1.585520e-01 7.745913e-04 6.901559e+00 1.753739e+01 -4.029992e-01 1.968815e-03 1.754202e+01 > Total dipole moment: 21 7.009865e+00 -5.090614e-01 -1.537487e-02 7.028341e+00 1.781730e+01 -1.293905e+00 -3.907903e-02 1.786427e+01 > Total dipole moment: 22 6.899513e+00 -1.585344e-01 7.823048e-04 6.901334e+00 1.753682e+01 -4.029543e-01 1.988421e-03 1.754144e+01 > Total dipole moment: 23 6.899509e+00 -1.585470e-01 7.841327e-04 6.901331e+00 1.753681e+01 -4.029864e-01 1.993067e-03 1.754144e+01 > Total dipole moment: 24 6.899518e+00 -1.585504e-01 7.837049e-04 6.901340e+00 1.753683e+01 -4.029950e-01 1.991980e-03 1.754146e+01 > Total dipole moment: 25 6.900418e+00 -1.570756e-01 9.195060e-04 6.902206e+00 1.753912e+01 -3.992464e-01 2.337152e-03 1.754366e+01 > Total dipole moment: 26 7.071324e+00 1.684654e-01 3.310446e-02 7.073408e+00 1.797352e+01 4.281963e-01 8.414317e-02 1.797881e+01 > Total dipole moment: 27 6.903298e+00 -1.586744e-01 7.301916e-04 6.905121e+00 1.754644e+01 -4.033102e-01 1.855962e-03 1.755107e+01 > Total dipole moment: 28 6.900342e+00 -1.586915e-01 7.580452e-04 6.902167e+00 1.753892e+01 -4.033536e-01 1.926759e-03 1.754356e+01 > Total dipole moment: 29 6.901128e+00 -1.589444e-01 6.656002e-04 6.902958e+00 1.754092e+01 -4.039964e-01 1.691787e-03 1.754557e+01 > Total dipole moment: 30 7.062514e+00 -2.135214e-01 -1.825319e-02 7.065765e+00 1.795112e+01 -5.427173e-01 -4.639499e-02 1.795939e+01 > Total dipole moment: 31 6.206371e+00 -1.521792e-01 -5.071327e-03 6.208239e+00 1.577503e+01 -3.868011e-01 -1.289003e-02 1.577977e+01 > Total dipole moment: 32 6.216308e+00 -1.476992e-01 -4.298607e-03 6.218064e+00 1.580028e+01 -3.754141e-01 -1.092597e-02 1.580475e+01 > Total dipole moment: 33 6.297641e+00 -2.563852e-01 -4.011341e-02 6.302985e+00 1.600701e+01 -6.516662e-01 -1.019581e-01 1.602059e+01 > Total dipole moment: 34 6.308516e+00 -2.516002e-01 -3.832551e-02 6.313647e+00 1.603465e+01 -6.395042e-01 -9.741376e-02 1.604769e+01 > Total dipole moment: 35 6.302293e+00 -3.712613e-01 -7.928960e-03 6.313224e+00 1.601883e+01 -9.436522e-01 -2.015341e-02 1.604662e+01 > Total dipole moment: 36 6.159768e+00 -4.741610e-01 -1.217772e-02 6.178003e+00 1.565657e+01 -1.205197e+00 -3.095268e-02 1.570292e+01 > Total dipole moment: 37 6.233380e+00 1.117157e-01 3.013268e-02 6.234453e+00 1.584367e+01 2.839530e-01 7.658966e-02 1.584640e+01 > Total dipole moment: 38 6.230203e+00 1.842714e-01 3.577438e-02 6.233030e+00 1.583560e+01 4.683713e-01 9.092943e-02 1.584279e+01 > Total dipole moment: 39 6.779053e+00 -1.505064e-01 -8.368520e-04 6.780724e+00 1.723064e+01 -3.825492e-01 -2.127066e-03 1.723488e+01 > Total dipole moment: 40 6.897876e+00 -1.683584e-01 -1.833948e-05 6.899931e+00 1.753266e+01 -4.279245e-01 -4.661433e-05 1.753788e+01 > Total dipole moment: 41 6.865953e+00 -1.605859e-01 -1.691625e-03 6.867831e+00 1.745151e+01 -4.081686e-01 -4.299682e-03 1.745629e+01 > Total dipole moment: 42 6.643625e+00 -1.380668e-01 -7.376583e-03 6.645064e+00 1.688641e+01 -3.509310e-01 -1.874941e-02 1.689007e+01 > Total dipole moment: 43 7.492434e+00 -1.694944e-01 2.979698e-03 7.494352e+00 1.904387e+01 -4.308119e-01 7.573638e-03 1.904875e+01 > Total dipole moment: 44 7.323677e+00 -1.683000e-01 1.580789e-03 7.325610e+00 1.861493e+01 -4.277761e-01 4.017966e-03 1.861985e+01 > Total dipole moment: 45 7.321098e+00 -1.559298e-01 -6.914001e-04 7.322758e+00 1.860838e+01 -3.963341e-01 -1.757364e-03 1.861260e+01 > Total dipole moment: 46 6.391137e+00 -1.574001e-01 -5.411653e-03 6.393077e+00 1.624465e+01 -4.000711e-01 -1.375505e-02 1.624959e+01 > Total dipole moment: 47 6.452653e+00 -2.585128e-01 -3.982574e-02 6.457953e+00 1.640101e+01 -6.570741e-01 -1.012269e-01 1.641448e+01 > Total dipole moment: 48 6.308999e+00 -4.945302e-01 -1.408087e-02 6.328367e+00 1.603588e+01 -1.256971e+00 -3.579002e-02 1.608511e+01 > Total dipole moment: 49 6.371363e+00 2.219553e-01 3.852999e-02 6.375344e+00 1.619439e+01 5.641541e-01 9.793347e-02 1.620451e+01 < Electronic dipole moment: 0 1.574583e-01 -1.558789e-02 4.965335e-03 1.583059e-01 4.002192e-01 -3.962048e-02 1.262062e-02 4.023735e-01 < Electronic dipole moment: 1 2.560955e-01 -7.486249e-03 1.673436e-02 2.567508e-01 6.509300e-01 -1.902815e-02 4.253450e-02 6.525957e-01 < Electronic dipole moment: 2 1.707527e-01 -1.818028e-02 5.073728e-03 1.717927e-01 4.340100e-01 -4.620968e-02 1.289613e-02 4.366536e-01 < Electronic dipole moment: 3 2.846166e-01 -8.007989e-03 1.489077e-02 2.851183e-01 7.234233e-01 -2.035428e-02 3.784856e-02 7.246986e-01 < Electronic dipole moment: 4 2.027231e-01 -1.829066e-02 3.397175e-03 2.035749e-01 5.152709e-01 -4.649023e-02 8.634760e-03 5.174360e-01 < Electronic dipole moment: 5 2.286440e-01 -3.115752e-02 -4.898520e-03 2.308091e-01 5.811552e-01 -7.919452e-02 -1.245080e-02 5.866584e-01 < Electronic dipole moment: 6 2.472164e-01 -2.948918e-02 -5.162888e-03 2.490225e-01 6.283615e-01 -7.495403e-02 -1.312276e-02 6.329522e-01 < Electronic dipole moment: 7 -1.516109e-01 -8.020297e-03 1.411354e-02 1.524775e-01 -3.853567e-01 -2.038557e-02 3.587304e-02 3.875593e-01 < Electronic dipole moment: 8 5.775200e-01 -4.948809e-03 1.985210e-02 5.778823e-01 1.467910e+00 -1.257862e-02 5.045900e-02 1.468831e+00 < Electronic dipole moment: 9 -9.298077e-02 -1.015133e-02 1.263831e-02 9.438326e-02 -2.363336e-01 -2.580210e-02 3.212338e-02 2.398984e-01 < Electronic dipole moment: 10 -1.476377e-02 1.173793e-02 1.446205e-02 2.376760e-02 -3.752576e-02 2.983486e-02 3.675888e-02 6.041123e-02 < Electronic dipole moment: 11 5.200025e-01 5.251680e-03 1.395973e-02 5.202164e-01 1.321715e+00 1.334844e-02 3.548211e-02 1.322258e+00 < Electronic dipole moment: 12 4.979395e-01 -6.694420e-03 1.584253e-02 4.982364e-01 1.265636e+00 -1.701552e-02 4.026770e-02 1.266391e+00 < Electronic dipole moment: 13 2.907343e-01 -4.277642e-02 1.470725e-02 2.942321e-01 7.389730e-01 -1.087268e-01 3.738211e-02 7.478636e-01 < Electronic dipole moment: 14 -1.197899e-01 -9.883717e-02 -1.364011e-02 1.558989e-01 -3.044756e-01 -2.512191e-01 -3.466970e-02 3.962555e-01 < Electronic dipole moment: 15 7.122006e-01 6.707514e-02 -1.067530e-02 7.154318e-01 1.810234e+00 1.704880e-01 -2.713391e-02 1.818447e+00 < Electronic dipole moment: 16 2.858839e-01 -2.251401e-02 1.968489e-02 2.874439e-01 7.266445e-01 -5.722492e-02 5.003401e-02 7.306096e-01 < Electronic dipole moment: 17 1.913952e-01 7.429977e-03 1.848427e-02 1.924292e-01 4.864781e-01 1.888512e-02 4.698235e-02 4.891063e-01 < Electronic dipole moment: 18 3.759685e-01 6.669131e-04 1.016194e-02 3.761064e-01 9.556169e-01 1.695124e-03 2.582909e-02 9.559674e-01 < Electronic dipole moment: 19 1.373908e-02 2.860739e-02 1.933577e-02 3.716203e-02 3.492127e-02 7.271274e-02 4.914663e-02 9.445649e-02 < Electronic dipole moment: 20 3.849536e-01 -2.903938e-02 1.581075e-02 3.863709e-01 9.784545e-01 -7.381076e-02 4.018694e-02 9.820572e-01 < Electronic dipole moment: 21 1.477331e-02 -4.402286e-02 9.493142e-03 4.739602e-02 3.755003e-02 -1.118950e-01 2.412917e-02 1.204687e-01 < Electronic dipole moment: 22 6.787354e-02 3.229449e-03 -1.028144e-02 6.872375e-02 1.725174e-01 8.208442e-03 -2.613281e-02 1.746784e-01 < Electronic dipole moment: 23 7.609036e-02 -4.125253e-02 8.520076e-03 8.697187e-02 1.934025e-01 -1.048535e-01 2.165588e-02 2.210605e-01 < Electronic dipole moment: 24 1.221038e-01 1.294233e-04 -9.763686e-03 1.224936e-01 3.103571e-01 3.289613e-04 -2.481682e-02 3.113479e-01 < Electronic dipole moment: 25 1.392858e-01 -2.305857e-02 2.351359e-05 1.411816e-01 3.540293e-01 -5.860906e-02 5.976560e-05 3.588479e-01 < Electronic dipole moment: 26 -2.713890e-01 -2.620298e-02 -3.676728e-03 2.726758e-01 -6.898022e-01 -6.660133e-02 -9.345312e-03 6.930729e-01 < Electronic dipole moment: 27 3.104812e-01 -3.112572e-02 7.915886e-03 3.121379e-01 7.891647e-01 -7.911370e-02 2.012018e-02 7.933755e-01 < Electronic dipole moment: 28 -1.561321e-01 -3.650766e-02 1.883616e-03 1.603545e-01 -3.968482e-01 -9.279324e-02 4.787675e-03 4.075807e-01 < Electronic dipole moment: 29 -1.807851e-01 1.331115e-02 1.367574e-02 1.817896e-01 -4.595100e-01 3.383358e-02 3.476027e-02 4.620632e-01 < Electronic dipole moment: 30 2.232672e-01 3.477015e-02 8.258658e-03 2.261093e-01 5.674888e-01 8.837693e-02 2.099142e-02 5.747127e-01 < Electronic dipole moment: 31 4.293643e-01 -2.661565e-04 5.712814e-03 4.294024e-01 1.091335e+00 -6.765025e-04 1.452053e-02 1.091432e+00 < Electronic dipole moment: 32 2.462147e-01 -2.543153e-02 6.362986e-03 2.476064e-01 6.258155e-01 -6.464050e-02 1.617310e-02 6.293528e-01 < Electronic dipole moment: 33 1.467719e-01 -3.374463e-02 1.482163e-02 1.513287e-01 3.730570e-01 -8.577032e-02 3.767283e-02 3.846392e-01 < Electronic dipole moment: 34 2.067024e-01 8.563457e-03 -2.986171e-03 2.069013e-01 5.253852e-01 2.176614e-02 -7.590090e-03 5.258907e-01 < Electronic dipole moment: 35 1.201058e-01 -3.748935e-03 2.495445e-03 1.201902e-01 3.052784e-01 -9.528845e-03 6.342789e-03 3.054930e-01 < Electronic dipole moment: 36 1.677535e-01 -2.782674e-02 5.177597e-04 1.700465e-01 4.263868e-01 -7.072854e-02 1.316014e-03 4.322152e-01 < Electronic dipole moment: 37 1.731258e-01 -2.435138e-02 -1.192105e-03 1.748341e-01 4.400421e-01 -6.189505e-02 -3.030028e-03 4.443841e-01 < Electronic dipole moment: 38 -4.178926e-01 -1.298293e-01 -2.102071e-02 4.381001e-01 -1.062177e+00 -3.299933e-01 -5.342932e-02 1.113540e+00 < Electronic dipole moment: 39 7.543097e-01 8.978411e-02 -1.553585e-02 7.597932e-01 1.917264e+00 2.282085e-01 -3.948819e-02 1.931202e+00 < Electronic dipole moment: 40 5.445419e-01 -8.089479e-02 3.058485e-02 5.513667e-01 1.384088e+00 -2.056141e-01 7.773894e-02 1.401435e+00 < Electronic dipole moment: 41 -1.829211e-01 5.127357e-02 2.687593e-02 1.918630e-01 -4.649392e-01 1.303245e-01 6.831180e-02 4.876673e-01 < Electronic dipole moment: 42 2.837755e-01 -1.855424e-02 4.926616e-03 2.844241e-01 7.212856e-01 -4.716018e-02 1.252221e-02 7.229342e-01 < Electronic dipole moment: 43 1.034785e-01 -6.272375e-02 -1.693974e-02 1.221844e-01 2.630162e-01 -1.594279e-01 -4.305654e-02 3.105618e-01 < Electronic dipole moment: 44 1.365912e-01 -6.441271e-02 -1.887864e-02 1.521925e-01 3.471803e-01 -1.637208e-01 -4.798473e-02 3.868348e-01 < Electronic dipole moment: 45 -2.824934e-01 -1.296350e-01 -3.687391e-02 3.129976e-01 -7.180268e-01 -3.294995e-01 -9.372416e-02 7.955606e-01 < Electronic dipole moment: 46 4.863872e-01 1.935216e-02 -3.167041e-02 4.878012e-01 1.236273e+00 4.918830e-02 -8.049818e-02 1.239867e+00 < Electronic dipole moment: 47 -7.346868e-02 -1.100364e-02 9.547844e-03 7.489918e-02 -1.867388e-01 -2.796847e-02 2.426820e-02 1.903748e-01 < Electronic dipole moment: 48 3.438375e-01 -8.973042e-02 1.321815e-02 3.555988e-01 8.739480e-01 -2.280720e-01 3.359719e-02 9.038422e-01 < Electronic dipole moment: 49 2.308622e-01 -5.333193e-02 -1.164750e-02 2.372284e-01 5.867933e-01 -1.355563e-01 -2.960500e-02 6.029746e-01 > Electronic dipole moment: 0 6.927167e+00 -1.472479e-01 1.491029e-02 6.928748e+00 1.760710e+01 -3.742668e-01 3.789819e-02 1.761112e+01 > Electronic dipole moment: 1 8.239866e+00 -1.740468e-01 2.354235e-02 8.241737e+00 2.094365e+01 -4.423830e-01 5.983869e-02 2.094841e+01 > Electronic dipole moment: 2 6.928378e+00 -1.472726e-01 1.491826e-02 6.929959e+00 1.761018e+01 -3.743297e-01 3.791844e-02 1.761420e+01 > Electronic dipole moment: 3 8.150819e+00 -1.625965e-01 2.029192e-02 8.152465e+00 2.071732e+01 -4.132791e-01 5.157694e-02 2.072150e+01 > Electronic dipole moment: 4 8.012921e+00 -1.716966e-01 2.167156e-02 8.014790e+00 2.036682e+01 -4.364094e-01 5.508363e-02 2.037157e+01 > Electronic dipole moment: 5 6.927926e+00 -1.472619e-01 1.491446e-02 6.929507e+00 1.760904e+01 -3.743025e-01 3.790877e-02 1.761305e+01 > Electronic dipole moment: 6 7.258624e+00 -1.644045e-01 1.570971e-02 7.260502e+00 1.844958e+01 -4.178746e-01 3.993010e-02 1.845436e+01 > Electronic dipole moment: 7 7.072534e+00 -1.507762e-01 1.580682e-02 7.074159e+00 1.797659e+01 -3.832349e-01 4.017693e-02 1.798072e+01 > Electronic dipole moment: 8 6.998727e+00 -1.480744e-01 1.501900e-02 7.000310e+00 1.778899e+01 -3.763676e-01 3.817449e-02 1.779302e+01 > Electronic dipole moment: 9 7.294340e+00 -2.633841e-01 -1.786373e-02 7.299116e+00 1.854037e+01 -6.694558e-01 -4.540507e-02 1.855251e+01 > Electronic dipole moment: 10 6.944871e+00 -1.493658e-01 1.482119e-02 6.946493e+00 1.765210e+01 -3.796501e-01 3.767173e-02 1.765623e+01 > Electronic dipole moment: 11 6.929060e+00 -1.481763e-01 1.489392e-02 6.930660e+00 1.761192e+01 -3.766267e-01 3.785658e-02 1.761599e+01 > Electronic dipole moment: 12 7.089337e+00 6.138783e-02 4.068321e-02 7.089719e+00 1.801930e+01 1.560323e-01 1.034064e-01 1.802027e+01 > Electronic dipole moment: 13 7.052229e+00 -3.192014e-01 1.224262e-02 7.059460e+00 1.792498e+01 -8.113292e-01 3.111764e-02 1.794336e+01 > Electronic dipole moment: 14 7.163757e+00 -2.013719e-01 2.407796e-02 7.166627e+00 1.820846e+01 -5.118365e-01 6.120009e-02 1.821575e+01 > Electronic dipole moment: 15 6.927221e+00 -1.472305e-01 1.491380e-02 6.928801e+00 1.760724e+01 -3.742226e-01 3.790711e-02 1.761126e+01 > Electronic dipole moment: 16 7.988173e+00 -1.805302e-01 1.415351e-02 7.990225e+00 2.030392e+01 -4.588620e-01 3.597465e-02 2.030913e+01 > Electronic dipole moment: 17 7.010528e+00 -1.298910e-01 2.041430e-02 7.011761e+00 1.781899e+01 -3.301500e-01 5.188800e-02 1.782212e+01 > Electronic dipole moment: 18 7.103502e+00 -1.397827e-01 1.809457e-02 7.104900e+00 1.805531e+01 -3.552923e-01 4.599182e-02 1.805886e+01 > Electronic dipole moment: 19 6.927492e+00 -1.472803e-01 1.490295e-02 6.929073e+00 1.760793e+01 -3.743492e-01 3.787953e-02 1.761195e+01 > Electronic dipole moment: 20 6.927493e+00 -1.472743e-01 1.490026e-02 6.929075e+00 1.760794e+01 -3.743341e-01 3.787268e-02 1.761195e+01 > Electronic dipole moment: 21 7.037620e+00 -4.977837e-01 -1.249204e-03 7.055203e+00 1.788785e+01 -1.265240e+00 -3.175161e-03 1.793254e+01 > Electronic dipole moment: 22 6.927268e+00 -1.472567e-01 1.490797e-02 6.928849e+00 1.760736e+01 -3.742892e-01 3.789229e-02 1.761138e+01 > Electronic dipole moment: 23 6.927265e+00 -1.472693e-01 1.490980e-02 6.928846e+00 1.760735e+01 -3.743213e-01 3.789693e-02 1.761137e+01 > Electronic dipole moment: 24 6.927274e+00 -1.472727e-01 1.490937e-02 6.928855e+00 1.760738e+01 -3.743299e-01 3.789585e-02 1.761140e+01 > Electronic dipole moment: 25 6.928174e+00 -1.457979e-01 1.504517e-02 6.929724e+00 1.760966e+01 -3.705813e-01 3.824102e-02 1.761360e+01 > Electronic dipole moment: 26 7.099080e+00 1.797431e-01 4.723013e-02 7.101512e+00 1.804406e+01 4.568614e-01 1.200470e-01 1.805025e+01 > Electronic dipole moment: 27 6.931054e+00 -1.473967e-01 1.485586e-02 6.932637e+00 1.761698e+01 -3.746451e-01 3.775983e-02 1.762101e+01 > Electronic dipole moment: 28 6.928098e+00 -1.474138e-01 1.488371e-02 6.929682e+00 1.760947e+01 -3.746885e-01 3.783063e-02 1.761350e+01 > Electronic dipole moment: 29 6.928883e+00 -1.476667e-01 1.479127e-02 6.930473e+00 1.761147e+01 -3.753313e-01 3.759565e-02 1.761551e+01 > Electronic dipole moment: 30 7.090270e+00 -2.022437e-01 -4.127523e-03 7.093155e+00 1.802167e+01 -5.140523e-01 -1.049112e-02 1.802900e+01 > Electronic dipole moment: 31 6.234127e+00 -1.409015e-01 9.054339e-03 6.235725e+00 1.584557e+01 -3.581360e-01 2.301384e-02 1.584964e+01 > Electronic dipole moment: 32 6.244064e+00 -1.364215e-01 9.827058e-03 6.245561e+00 1.587083e+01 -3.467490e-01 2.497789e-02 1.587464e+01 > Electronic dipole moment: 33 6.325396e+00 -2.451075e-01 -2.598774e-02 6.330197e+00 1.607756e+01 -6.230011e-01 -6.605427e-02 1.608976e+01 > Electronic dipole moment: 34 6.336271e+00 -2.403225e-01 -2.419985e-02 6.340873e+00 1.610520e+01 -6.108391e-01 -6.150989e-02 1.611690e+01 > Electronic dipole moment: 35 6.330048e+00 -3.599836e-01 6.196705e-03 6.340279e+00 1.608938e+01 -9.149871e-01 1.575046e-02 1.611539e+01 > Electronic dipole moment: 36 6.187524e+00 -4.628833e-01 1.947948e-03 6.204814e+00 1.572712e+01 -1.176532e+00 4.951191e-03 1.577107e+01 > Electronic dipole moment: 37 6.261135e+00 1.229934e-01 4.425835e-02 6.262499e+00 1.591422e+01 3.126181e-01 1.124935e-01 1.591769e+01 > Electronic dipole moment: 38 6.257958e+00 1.955491e-01 4.990005e-02 6.261212e+00 1.590615e+01 4.970364e-01 1.268333e-01 1.591442e+01 > Electronic dipole moment: 39 6.806809e+00 -1.392287e-01 1.328881e-02 6.808245e+00 1.730119e+01 -3.538841e-01 3.377680e-02 1.730484e+01 > Electronic dipole moment: 40 6.925632e+00 -1.570807e-01 1.410733e-02 6.927428e+00 1.760320e+01 -3.992595e-01 3.585725e-02 1.760777e+01 > Electronic dipole moment: 41 6.893708e+00 -1.493082e-01 1.243404e-02 6.895336e+00 1.752206e+01 -3.795036e-01 3.160419e-02 1.752620e+01 > Electronic dipole moment: 42 6.671381e+00 -1.267891e-01 6.749082e-03 6.672589e+00 1.695696e+01 -3.222659e-01 1.715446e-02 1.696003e+01 > Electronic dipole moment: 43 7.520190e+00 -1.582167e-01 1.710536e-02 7.521874e+00 1.911442e+01 -4.021468e-01 4.347751e-02 1.911870e+01 > Electronic dipole moment: 44 7.351432e+00 -1.570223e-01 1.570645e-02 7.353126e+00 1.868548e+01 -3.991110e-01 3.992183e-02 1.868979e+01 > Electronic dipole moment: 45 7.348853e+00 -1.446521e-01 1.343427e-02 7.350289e+00 1.867893e+01 -3.676690e-01 3.414650e-02 1.868258e+01 > Electronic dipole moment: 46 6.418893e+00 -1.461224e-01 8.714012e-03 6.420562e+00 1.631520e+01 -3.714061e-01 2.214881e-02 1.631944e+01 > Electronic dipole moment: 47 6.480409e+00 -2.472351e-01 -2.570007e-02 6.485174e+00 1.647156e+01 -6.284090e-01 -6.532308e-02 1.648367e+01 > Electronic dipole moment: 48 6.336755e+00 -4.832525e-01 4.479215e-05 6.355155e+00 1.610643e+01 -1.228306e+00 1.138503e-04 1.615320e+01 > Electronic dipole moment: 49 6.399119e+00 2.332330e-01 5.265565e-02 6.403584e+00 1.626494e+01 5.928192e-01 1.338373e-01 1.627629e+01 < Transition dipole moment: 0 -> 1 1.815517e-02 2.203871e-02 6.009702e-01 6.016482e-01 4.614584e-02 5.601681e-02 1.527514e+00 1.529237e+00 < Transition dipole moment: 0 -> 2 7.630392e-02 6.010066e-01 -1.890387e-02 6.061258e-01 1.939452e-01 1.527607e+00 -4.804886e-02 1.540619e+00 < Transition dipole moment: 0 -> 3 -4.758729e-03 -9.773441e-03 1.743797e-03 1.100938e-02 -1.209549e-02 -2.484161e-02 4.432292e-03 2.798306e-02 < Transition dipole moment: 0 -> 4 -1.360455e-03 3.714723e-02 -9.544216e-03 3.837785e-02 -3.457932e-03 9.441885e-02 -2.425898e-02 9.754679e-02 < Transition dipole moment: 0 -> 5 7.520136e-01 -6.416871e-02 -6.700464e-03 7.547761e-01 1.911428e+00 -1.631006e-01 -1.703088e-02 1.918450e+00 < Transition dipole moment: 0 -> 6 7.850861e-02 5.806906e-03 8.794676e-03 7.921280e-02 1.995490e-01 1.475969e-02 2.235384e-02 2.013389e-01 < Transition dipole moment: 0 -> 7 -1.422074e-03 -1.831802e-02 3.365059e-02 3.833972e-02 -3.614553e-03 -4.655977e-02 8.553127e-02 9.744986e-02 < Transition dipole moment: 0 -> 8 -1.182333e-03 -2.743151e-03 8.908513e-04 3.117115e-03 -3.005192e-03 -6.972395e-03 2.264319e-03 7.922917e-03 < Transition dipole moment: 0 -> 9 5.750696e-02 1.529860e-01 9.004768e-03 1.636852e-01 1.461681e-01 3.888518e-01 2.288784e-02 4.160465e-01 < Transition dipole moment: 0 -> 10 -3.607730e-02 -4.440481e-02 -1.147223e-01 1.281974e-01 -9.169936e-02 -1.128658e-01 -2.915950e-01 3.258452e-01 < Transition dipole moment: 0 -> 11 1.215983e-01 5.926037e-01 -5.965284e-02 6.078847e-01 3.090720e-01 1.506249e+00 -1.516224e-01 1.545089e+00 < Transition dipole moment: 0 -> 12 -1.171954e-02 -7.575315e-02 -7.312150e-01 7.352219e-01 -2.978810e-02 -1.925453e-01 -1.858564e+00 1.868748e+00 < Transition dipole moment: 0 -> 13 -6.591918e-01 -5.326420e-02 -3.142437e-02 6.620864e-01 -1.675499e+00 -1.353841e-01 -7.987281e-02 1.682856e+00 < Transition dipole moment: 0 -> 14 3.010400e-01 1.269511e-02 -4.544113e-02 3.047149e-01 7.651676e-01 3.226777e-02 -1.154999e-01 7.745082e-01 < Transition dipole moment: 0 -> 15 3.603087e-02 1.738977e-02 2.471646e-02 4.702692e-02 9.158135e-02 4.420041e-02 6.282298e-02 1.195305e-01 < Transition dipole moment: 0 -> 16 -5.753327e-02 3.277030e-02 -9.593870e-03 6.690301e-02 -1.462350e-01 8.329382e-02 -2.438519e-02 1.700505e-01 < Transition dipole moment: 0 -> 17 1.964739e-01 -1.043012e-02 3.514629e-03 1.967819e-01 4.993868e-01 -2.651072e-02 8.933296e-03 5.001698e-01 < Transition dipole moment: 0 -> 18 5.022646e-02 -4.392258e-02 -8.857839e-01 8.882933e-01 1.276630e-01 -1.116401e-01 -2.251439e+00 2.257817e+00 < Transition dipole moment: 0 -> 19 1.373200e-01 1.039844e-02 -4.302411e-02 1.442774e-01 3.490326e-01 2.643021e-02 -1.093564e-01 3.667167e-01 < Transition dipole moment: 0 -> 20 1.832961e-01 -9.577962e-01 6.567231e-02 9.773862e-01 4.658924e-01 -2.434475e+00 1.669224e-01 2.484268e+00 < Transition dipole moment: 0 -> 21 -1.220463e-02 8.078265e-03 4.347115e-03 1.526790e-02 -3.102108e-02 2.053291e-02 1.104927e-02 3.880714e-02 < Transition dipole moment: 0 -> 22 -3.540869e-02 2.430169e-04 7.553107e-03 3.620613e-02 -8.999994e-02 6.176875e-04 1.919809e-02 9.202683e-02 < Transition dipole moment: 0 -> 23 5.459950e-03 -5.902974e-02 8.628059e-01 8.648401e-01 1.387781e-02 -1.500387e-01 2.193034e+00 2.198205e+00 < Transition dipole moment: 0 -> 24 4.291565e-02 8.145543e-01 9.275544e-02 8.209410e-01 1.090807e-01 2.070391e+00 2.357609e-01 2.086624e+00 < Transition dipole moment: 0 -> 25 8.063280e-01 1.994606e-01 2.955855e-03 8.306372e-01 2.049482e+00 5.069783e-01 7.513036e-03 2.111270e+00 < Transition dipole moment: 0 -> 26 -1.920827e-02 7.022485e-02 -1.375903e-01 1.556650e-01 -4.882255e-02 1.784938e-01 -3.497198e-01 3.956610e-01 < Transition dipole moment: 0 -> 27 2.258655e-02 -8.835696e-02 1.343154e-01 1.623506e-01 5.740931e-02 -2.245810e-01 3.413957e-01 4.126542e-01 < Transition dipole moment: 0 -> 28 -9.427611e-02 3.150184e-01 4.240319e-01 5.365889e-01 -2.396260e-01 8.006970e-01 1.077782e+00 1.363873e+00 < Transition dipole moment: 0 -> 29 2.547900e-02 -9.403590e-02 6.765925e-01 6.835710e-01 6.476116e-02 -2.390155e-01 1.719727e+00 1.737464e+00 < Transition dipole moment: 0 -> 30 1.652345e-01 -7.713863e-01 7.885728e-02 7.928163e-01 4.199843e-01 -1.960669e+00 2.004352e-01 2.015139e+00 < Transition dipole moment: 0 -> 31 -9.028510e-03 -4.488627e-02 -2.147409e-01 2.195676e-01 -2.294819e-02 -1.140896e-01 -5.458170e-01 5.580853e-01 < Transition dipole moment: 0 -> 32 7.483745e-02 -1.865242e-02 -1.157276e-02 7.799029e-02 1.902179e-01 -4.740974e-02 -2.941502e-02 1.982316e-01 < Transition dipole moment: 0 -> 33 -6.716011e-03 3.541635e-03 2.310728e-03 7.936463e-03 -1.707040e-02 9.001939e-03 5.873285e-03 2.017248e-02 < Transition dipole moment: 0 -> 34 -1.478447e-03 2.516773e-03 2.347028e-03 3.745463e-03 -3.757838e-03 6.396999e-03 5.965551e-03 9.520018e-03 < Transition dipole moment: 0 -> 35 9.959788e-01 -1.820840e-02 -4.643329e-03 9.961560e-01 2.531526e+00 -4.628114e-02 -1.180217e-02 2.531977e+00 < Transition dipole moment: 0 -> 36 -8.477133e-03 -5.891551e-03 -3.488579e-03 1.089690e-02 -2.154673e-02 -1.497483e-02 -8.867085e-03 2.769715e-02 < Transition dipole moment: 0 -> 37 1.741198e-01 3.040400e-02 6.984072e-03 1.768923e-01 4.425684e-01 7.727928e-02 1.775174e-02 4.496154e-01 < Transition dipole moment: 0 -> 38 -1.373512e-02 2.118551e-02 2.285610e-01 2.299513e-01 -3.491119e-02 5.384820e-02 5.809442e-01 5.844780e-01 < Transition dipole moment: 0 -> 39 6.358629e-03 1.638004e-02 -2.059140e-01 2.066623e-01 1.616203e-02 4.163391e-02 -5.233813e-01 5.252833e-01 < Transition dipole moment: 0 -> 40 1.155912e-02 -5.891991e-02 -2.690628e-02 6.579603e-02 2.938037e-02 -1.497595e-01 -6.838895e-02 1.672369e-01 < Transition dipole moment: 0 -> 41 -3.802774e-02 3.273626e-01 -1.425489e-02 3.298720e-01 -9.665689e-02 8.320728e-01 -3.623231e-02 8.384512e-01 < Transition dipole moment: 0 -> 42 6.199268e-02 5.626801e-03 3.523078e-03 6.234714e-02 1.575697e-01 1.430190e-02 8.954772e-03 1.584706e-01 < Transition dipole moment: 0 -> 43 7.485000e-01 4.794294e-03 3.682501e-03 7.485244e-01 1.902498e+00 1.218588e-02 9.359986e-03 1.902560e+00 < Transition dipole moment: 0 -> 44 5.882969e-02 3.714779e-03 1.107647e-03 5.895726e-02 1.495302e-01 9.442030e-03 2.815359e-03 1.498544e-01 < Transition dipole moment: 0 -> 45 8.883378e-03 -2.125728e-03 -1.490176e-02 1.747843e-02 2.257930e-02 -5.403062e-03 -3.787650e-02 4.442575e-02 < Transition dipole moment: 0 -> 46 7.700391e-03 -1.587311e-03 -5.993106e-02 6.044458e-02 1.957244e-02 -4.034544e-03 -1.523296e-01 1.536348e-01 < Transition dipole moment: 0 -> 47 3.815136e-03 6.937539e-03 2.091996e-02 2.236804e-02 9.697109e-03 1.763347e-02 5.317324e-02 5.685390e-02 < Transition dipole moment: 0 -> 48 1.946680e-02 -6.005745e-02 7.602303e-04 6.313820e-02 4.947968e-02 -1.526509e-01 1.932313e-03 1.604813e-01 < Transition dipole moment: 0 -> 49 9.908558e-02 9.959176e-03 3.078920e-03 9.963241e-02 2.518505e-01 2.531371e-02 7.825836e-03 2.532404e-01 > Transition dipole moment: 0 -> 1 -1.070834e-03 3.758189e-04 6.937170e-03 7.029385e-03 -2.721789e-03 9.552365e-04 1.763253e-02 1.786692e-02 > Transition dipole moment: 0 -> 2 2.880052e-06 1.012854e-05 2.100870e-04 2.103508e-04 7.320363e-06 2.574419e-05 5.339881e-04 5.346584e-04 > Transition dipole moment: 0 -> 3 -3.056715e-02 -4.688776e-03 6.210306e-03 3.154209e-02 -7.769397e-02 -1.191768e-02 1.578503e-02 8.017201e-02 > Transition dipole moment: 0 -> 4 -1.356755e-01 4.648501e-03 1.926541e-03 1.357688e-01 -3.448528e-01 1.181531e-02 4.896779e-03 3.450899e-01 > Transition dipole moment: 0 -> 5 -2.160381e-03 1.946182e-04 2.844367e-04 2.187699e-03 -5.491142e-03 4.946702e-04 7.229660e-04 5.560578e-03 > Transition dipole moment: 0 -> 6 -7.913203e-03 -1.249008e-02 -1.688505e-01 1.694966e-01 -2.011336e-02 -3.174663e-02 -4.291752e-01 4.308176e-01 > Transition dipole moment: 0 -> 7 -4.742821e-02 8.927825e-03 -3.644586e-03 4.839859e-02 -1.205505e-01 2.269227e-02 -9.263616e-03 1.230170e-01 > Transition dipole moment: 0 -> 8 1.399207e-04 2.611493e-03 8.236714e-03 8.641928e-03 3.556430e-04 6.637755e-03 2.093564e-02 2.196560e-02 > Transition dipole moment: 0 -> 9 -1.128841e-02 2.317447e-02 4.644109e-01 4.651258e-01 -2.869229e-02 5.890363e-02 1.180415e+00 1.182232e+00 > Transition dipole moment: 0 -> 10 2.859822e-03 2.086155e-02 2.552190e-02 3.308701e-02 7.268944e-03 5.302479e-02 6.487022e-02 8.409881e-02 > Transition dipole moment: 0 -> 11 1.212778e-02 1.331614e-02 8.230204e-04 1.802998e-02 3.082576e-02 3.384626e-02 2.091910e-03 4.582764e-02 > Transition dipole moment: 0 -> 12 -4.309163e-03 -4.913506e-02 1.576346e-01 1.651711e-01 -1.095280e-02 -1.248889e-01 4.006672e-01 4.198231e-01 > Transition dipole moment: 0 -> 13 6.570598e-02 1.890561e-01 1.027989e-01 2.250047e-01 1.670080e-01 4.805328e-01 2.612889e-01 5.719050e-01 > Transition dipole moment: 0 -> 14 -7.338410e-03 -1.531640e-01 3.470788e-01 3.794427e-01 -1.865238e-02 -3.893041e-01 8.821866e-01 9.644474e-01 > Transition dipole moment: 0 -> 15 6.809420e-04 -1.915569e-03 -3.651828e-04 2.065538e-03 1.730782e-03 -4.868893e-03 -9.282023e-04 5.250075e-03 > Transition dipole moment: 0 -> 16 7.206009e-04 -1.514698e-03 8.328222e-02 8.329911e-02 1.831585e-03 -3.849978e-03 2.116823e-01 2.117253e-01 > Transition dipole moment: 0 -> 17 9.556890e-02 -6.541376e-03 -1.152424e-03 9.579944e-02 2.429120e-01 -1.662652e-02 -2.929170e-03 2.434979e-01 > Transition dipole moment: 0 -> 18 5.539519e-01 -1.624161e-02 1.311361e-04 5.541899e-01 1.408006e+00 -4.128207e-02 3.333147e-04 1.408611e+00 > Transition dipole moment: 0 -> 19 -4.425544e-04 -1.426931e-03 4.420418e-03 4.666056e-03 -1.124861e-03 -3.626897e-03 1.123558e-02 1.185993e-02 > Transition dipole moment: 0 -> 20 -4.623986e-03 4.925929e-03 1.048820e-03 6.837108e-03 -1.175300e-02 1.252047e-02 2.665836e-03 1.737820e-02 > Transition dipole moment: 0 -> 21 -5.486546e-03 1.619625e-02 1.754590e-01 1.762903e-01 -1.394541e-02 4.116677e-02 4.459723e-01 4.480854e-01 > Transition dipole moment: 0 -> 22 -1.896552e-03 1.759646e-03 -2.211321e-04 2.596567e-03 -4.820555e-03 4.472575e-03 -5.620619e-04 6.599817e-03 > Transition dipole moment: 0 -> 23 2.839481e-04 -4.536755e-04 1.489736e-03 1.582960e-03 7.217243e-04 -1.153128e-03 3.786533e-03 4.023484e-03 > Transition dipole moment: 0 -> 24 -8.685858e-04 1.988758e-03 2.627747e-03 3.408028e-03 -2.207725e-03 5.054919e-03 6.679068e-03 8.662344e-03 > Transition dipole moment: 0 -> 25 -3.282250e-03 1.448845e-02 -3.035368e-03 1.516252e-02 -8.342649e-03 3.682598e-02 -7.715138e-03 3.853928e-02 > Transition dipole moment: 0 -> 26 -5.521696e-03 1.921860e-01 -1.478389e-02 1.928329e-01 -1.403475e-02 4.884883e-01 -3.757690e-02 4.901324e-01 > Transition dipole moment: 0 -> 27 6.981320e-02 -5.255601e-03 6.848499e-05 7.001078e-02 1.774475e-01 -1.335841e-02 1.740715e-04 1.779497e-01 > Transition dipole moment: 0 -> 28 -9.921225e-04 -2.020736e-05 3.507665e-03 3.645329e-03 -2.521724e-03 -5.136201e-05 8.915596e-03 9.265505e-03 > Transition dipole moment: 0 -> 29 1.160744e-03 6.414024e-04 3.566945e-03 3.805499e-03 2.950316e-03 1.630283e-03 9.066272e-03 9.672615e-03 > Transition dipole moment: 0 -> 30 4.492327e-02 -1.521151e-02 5.124199e-03 4.770479e-02 1.141836e-01 -3.866380e-02 1.302442e-02 1.212535e-01 > Transition dipole moment: 0 -> 31 -9.321759e-04 6.751682e-03 -2.449069e-02 2.542141e-02 -2.369355e-03 1.716107e-02 -6.224913e-02 6.461478e-02 > Transition dipole moment: 0 -> 32 -1.782270e-02 -2.359528e-02 -7.219303e-03 3.043853e-02 -4.530080e-02 -5.997323e-02 -1.834964e-02 7.736705e-02 > Transition dipole moment: 0 -> 33 1.154141e-03 -1.135139e-02 5.445755e-02 5.564001e-02 2.933535e-03 -2.885236e-02 1.384173e-01 1.414228e-01 > Transition dipole moment: 0 -> 34 2.221513e-02 5.013146e-02 1.512743e-02 5.688158e-02 5.646523e-02 1.274215e-01 3.845011e-02 1.445786e-01 > Transition dipole moment: 0 -> 35 6.244143e-02 1.108171e-02 -8.121001e-03 6.393502e-02 1.587103e-01 2.816690e-02 -2.064153e-02 1.625066e-01 > Transition dipole moment: 0 -> 36 9.711700e-03 -1.088557e-02 3.267362e-02 3.578237e-02 2.468469e-02 -2.766835e-02 8.304808e-02 9.094974e-02 > Transition dipole moment: 0 -> 37 -2.561745e-02 3.762080e-02 2.151469e-02 5.034342e-02 -6.511307e-02 9.562255e-02 5.468490e-02 1.279602e-01 > Transition dipole moment: 0 -> 38 1.964767e-02 -3.136975e-02 1.572238e-02 4.021549e-02 4.993941e-02 -7.973396e-02 3.996230e-02 1.022176e-01 > Transition dipole moment: 0 -> 39 9.722874e-02 -2.838919e-03 3.317794e-03 9.732674e-02 2.471309e-01 -7.215814e-03 8.432993e-03 2.473800e-01 > Transition dipole moment: 0 -> 40 -2.104147e-02 2.859824e-03 2.171480e-02 3.037194e-02 -5.348208e-02 7.268948e-03 5.519354e-02 7.719778e-02 > Transition dipole moment: 0 -> 41 7.910380e-02 -2.063066e-02 -2.586070e-03 8.179072e-02 2.010618e-01 -5.243791e-02 -6.573136e-03 2.078913e-01 > Transition dipole moment: 0 -> 42 2.217253e-01 -1.860865e-02 -2.073122e-03 2.225145e-01 5.635697e-01 -4.729849e-02 -5.269351e-03 5.655756e-01 > Transition dipole moment: 0 -> 43 -4.376443e-02 2.850733e-03 9.483255e-04 4.386743e-02 -1.112381e-01 7.245843e-03 2.410404e-03 1.114999e-01 > Transition dipole moment: 0 -> 44 -1.399959e-03 3.148511e-03 7.325812e-02 7.333911e-02 -3.558340e-03 8.002717e-03 1.862036e-01 1.864095e-01 > Transition dipole moment: 0 -> 45 -9.694960e-03 8.802581e-02 3.099598e-03 8.861232e-02 -2.464213e-02 2.237393e-01 7.878395e-03 2.252301e-01 > Transition dipole moment: 0 -> 46 2.640563e-01 -2.961855e-03 1.769899e-03 2.640789e-01 6.711644e-01 -7.528287e-03 4.498635e-03 6.712217e-01 > Transition dipole moment: 0 -> 47 -6.170930e-02 -4.439059e-03 1.902896e-03 6.189801e-02 -1.568494e-01 -1.128296e-02 4.836680e-03 1.573291e-01 > Transition dipole moment: 0 -> 48 7.192595e-03 -1.677823e-03 -3.438814e-02 3.517233e-02 1.828176e-02 -4.264602e-03 -8.740596e-02 8.939917e-02 > Transition dipole moment: 0 -> 49 1.595773e-02 -3.504790e-02 2.229347e-03 3.857427e-02 4.056051e-02 -8.908289e-02 5.666437e-03 9.804603e-02 < Core kinetic: 3.101616e-03 8.439994e-02 < Core repulsion: 2.670698e+01 7.267398e+02 > Core kinetic: 9.902341e-03 2.694586e-01 > Core repulsion: 2.670201e+01 7.266044e+02 < (inc. core rep.): -4.916068e+00 -1.337741e+02 < Total: -4.912966e+00 -1.336897e+02 < Error: 1.665206e-06 4.531293e-05 > (inc. core rep.): 1.273640e+01 3.465780e+02 > Total: 1.274631e+01 3.468474e+02 > Error: 3.446734e-04 9.379117e-03 < Atom coordinates: 0 C -9.738457e-05 3.779821e-02 -6.478593e-07 -5.153369e-05 2.000195e-02 -3.428324e-07 < Atom coordinates: 1 C 2.822970e+00 -2.835326e-02 3.778438e-03 1.493852e+00 -1.500390e-02 1.999463e-03 < Atom coordinates: 2 H -6.617852e-01 1.968093e+00 1.887606e-03 -3.502016e-01 1.041470e+00 9.988781e-04 < Atom coordinates: 3 H -6.959589e-01 -9.839366e-01 -1.739068e+00 -3.682856e-01 -5.206768e-01 -9.202750e-01 < Atom coordinates: 4 H -6.995663e-01 -9.845205e-01 1.704308e+00 -3.701945e-01 -5.209858e-01 9.018809e-01 < Atom coordinates: 5 H 3.499950e+00 9.830094e-01 -1.702618e+00 1.852094e+00 5.201861e-01 -9.009868e-01 < Atom coordinates: 6 H 3.458553e+00 9.905708e-01 1.720202e+00 1.830187e+00 5.241875e-01 9.102915e-01 < Atom coordinates: 7 H 3.515269e+00 -1.966180e+00 1.703653e-06 1.860200e+00 -1.040458e+00 9.015344e-07 > Atom coordinates: 0 C -1.134283e-04 3.779074e-02 -2.317123e-06 -6.002365e-05 1.999800e-02 -1.226169e-06 > Atom coordinates: 1 C 2.822995e+00 -2.834941e-02 3.779404e-03 1.493865e+00 -1.500186e-02 1.999974e-03 > Atom coordinates: 2 H -6.620592e-01 1.968592e+00 1.893275e-03 -3.503466e-01 1.041734e+00 1.001878e-03 > Atom coordinates: 3 H -6.962228e-01 -9.841447e-01 -1.739505e+00 -3.684252e-01 -5.207869e-01 -9.205066e-01 > Atom coordinates: 4 H -6.998327e-01 -9.847296e-01 1.704750e+00 -3.703355e-01 -5.210964e-01 9.021149e-01 > Atom coordinates: 5 H 3.500183e+00 9.833048e-01 -1.703177e+00 1.852217e+00 5.203425e-01 -9.012826e-01 > Atom coordinates: 6 H 3.458777e+00 9.908696e-01 1.720762e+00 1.830306e+00 5.243456e-01 9.105881e-01 > Atom coordinates: 7 H 3.515513e+00 -1.966813e+00 -1.539953e-06 1.860329e+00 -1.040793e+00 -8.149080e-07 < Center of Mass: 1.409688e+00 4.008515e-03 9.965585e-04 7.459748e-01 2.121215e-03 5.273560e-04 > Center of Mass: 1.409688e+00 4.008515e-03 9.965586e-04 7.459748e-01 2.121215e-03 5.273561e-04 < Atom momenta: 0 C -2.475491e-02 9.378526e-04 -1.642053e-04 -2.062670e+00 7.814534e-02 -1.368219e-02 < Atom momenta: 1 C 2.475856e-02 -1.874034e-03 -2.578353e-04 2.062974e+00 -1.561514e-01 -2.148379e-02 < Atom momenta: 2 H -8.120608e-03 1.489906e-02 -4.522951e-05 -6.766390e-01 1.241444e+00 -3.768690e-03 < Atom momenta: 3 H -7.474739e-03 -7.121581e-03 -1.107497e-02 -6.228229e-01 -5.933964e-01 -9.228071e-01 < Atom momenta: 4 H -7.834776e-03 -7.482630e-03 1.131422e-02 -6.528224e-01 -6.234803e-01 9.427422e-01 < Atom momenta: 5 H 7.813385e-03 7.496854e-03 -1.154808e-02 6.510401e-01 6.246655e-01 -9.622288e-01 < Atom momenta: 6 H 7.549199e-03 7.549588e-03 1.173974e-02 6.290271e-01 6.290595e-01 9.781987e-01 < Atom momenta: 7 H 8.063893e-03 -1.440511e-02 3.636040e-05 6.719133e-01 -1.200287e+00 3.029683e-03 > Atom momenta: 0 C -2.883317e-02 -9.611426e-04 -5.884575e-04 -2.402486e+00 -8.008595e-02 -4.903245e-02 > Atom momenta: 1 C 3.104059e-02 -8.954208e-04 -1.221007e-05 2.586416e+00 -7.460976e-02 -1.017388e-03 > Atom momenta: 2 H -1.396048e-02 2.553168e-02 7.567750e-05 -1.163238e+00 2.127394e+00 6.305728e-03 > Atom momenta: 3 H -1.309942e-02 -1.155482e-02 -2.040302e-02 -1.091492e+00 -9.627901e-01 -1.700055e+00 > Atom momenta: 4 H -1.351348e-02 -1.193804e-02 2.073634e-02 -1.125993e+00 -9.947212e-01 1.727828e+00 > Atom momenta: 5 H 1.277605e-02 1.379143e-02 -2.345982e-02 1.064548e+00 1.149153e+00 -1.954759e+00 > Atom momenta: 6 H 1.233001e-02 1.391722e-02 2.368430e-02 1.027382e+00 1.159634e+00 1.973464e+00 > Atom momenta: 7 H 1.325989e-02 -2.789091e-02 -3.280836e-05 1.104863e+00 -2.323974e+00 -2.733714e-03 < Energy of MO: 0 occ -1.389972e+00 -3.782336e+01 < Energy of MO: 1 occ -9.523937e-01 -2.591616e+01 < Energy of MO: 2 occ -6.903259e-01 -1.878487e+01 < Energy of MO: 3 occ -6.834188e-01 -1.859692e+01 < Energy of MO: 4 occ -5.644691e-01 -1.536011e+01 < Energy of MO: 5 occ -4.971851e-01 -1.352920e+01 < Energy of MO: 6 occ -4.888565e-01 -1.330257e+01 < Energy of MO: 7 unocc 1.396338e-01 3.799661e+00 < Energy of MO: 8 unocc 1.644708e-01 4.475515e+00 < Energy of MO: 9 unocc 2.510760e-01 6.832180e+00 < Energy of MO: 10 unocc 2.562768e-01 6.973702e+00 < Energy of MO: 11 unocc 2.615559e-01 7.117355e+00 < Energy of MO: 12 unocc 2.634749e-01 7.169574e+00 < Energy of MO: 13 unocc 3.419495e-01 9.304994e+00 > Energy of MO: 0 occ -3.401792e+00 -9.256822e+01 > Energy of MO: 1 occ -2.915958e+00 -7.934790e+01 > Energy of MO: 2 occ -2.786223e+00 -7.581759e+01 > Energy of MO: 3 occ -2.781789e+00 -7.569693e+01 > Energy of MO: 4 occ -2.559374e+00 -6.964466e+01 > Energy of MO: 5 occ -2.293788e+00 -6.241764e+01 > Energy of MO: 6 occ -2.287088e+00 -6.223533e+01 > Energy of MO: 7 unocc -2.088078e+00 -5.681996e+01 > Energy of MO: 8 unocc -1.993681e+00 -5.425125e+01 > Energy of MO: 9 unocc -1.992852e+00 -5.422871e+01 > Energy of MO: 10 unocc -1.818192e+00 -4.947592e+01 > Energy of MO: 11 unocc -1.662327e+00 -4.523459e+01 > Energy of MO: 12 unocc -1.642945e+00 -4.470716e+01 > Energy of MO: 13 unocc -1.632809e+00 -4.443136e+01 < Electronic energy(SCF): -5.352686e+00 -1.456552e+02 > Electronic energy(SCF): 1.256560e+01 3.419301e+02 < Core repulsion energy: 2.668799e+01 7.262230e+02 > Core repulsion energy: 2.666814e+01 7.256829e+02 < Total Dipole moment(SCF): 1.297564e-01 -2.687039e-02 -9.150100e-03 1.328250e-01 3.298080e-01 -6.829773e-02 -2.325724e-02 3.376075e-01 > Total Dipole moment(SCF): 6.903681e+00 -1.583681e-01 8.569782e-04 6.905497e+00 1.754741e+01 -4.025317e-01 2.178222e-03 1.755203e+01 < Electronic Dipole moment(SCF): 1.574438e-01 -1.565149e-02 4.941698e-03 1.582970e-01 4.001823e-01 -3.978213e-02 1.256054e-02 4.023509e-01 > Electronic Dipole moment(SCF): 6.931643e+00 -1.472639e-01 1.492651e-02 6.933223e+00 1.761848e+01 -3.743076e-01 3.793942e-02 1.762250e+01 < Core Dipole moment: -2.768737e-02 -1.121890e-02 -1.409180e-02 3.303078e-02 -7.037428e-02 -2.851560e-02 -3.581778e-02 8.395590e-02 > Core Dipole moment: -2.796205e-02 -1.110418e-02 -1.406953e-02 3.321341e-02 -7.107245e-02 -2.822402e-02 -3.576120e-02 8.442009e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -5.135922e-02 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -5.244731e-02 < Mulliken charge(SCF): 0 2 H 1.000000e+00 2.317698e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 1.211104e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 1.477719e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 1.569804e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 1.590416e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 2.213913e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -5.389510e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.795798e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Excitation energies: 1 4.273335e-01 1.162843e+01 9.852198e-01 (6 -> 7) < Excitation energies: 2 4.351319e-01 1.184064e+01 9.850780e-01 (5 -> 7) < Excitation energies: 3 4.498897e-01 1.224222e+01 9.815612e-01 (6 -> 8) < Excitation energies: 4 4.564788e-01 1.242152e+01 9.781932e-01 (5 -> 8) < Excitation energies: 5 4.983715e-01 1.356149e+01 9.919635e-01 (4 -> 7) < Excitation energies: 6 5.088372e-01 1.384628e+01 9.555656e-01 (4 -> 8) < Excitation energies: 7 5.164844e-01 1.405437e+01 6.829758e-01 (6 -> 12) < Excitation energies: 8 5.205672e-01 1.416547e+01 -7.053045e-01 (6 -> 11) < Excitation energies: 9 5.347547e-01 1.455153e+01 -6.417211e-01 (6 -> 9) < Excitation energies: 10 5.370793e-01 1.461479e+01 6.648304e-01 (6 -> 12) < Excitation energies: 11 5.395974e-01 1.468331e+01 -6.380660e-01 (6 -> 10) < Excitation energies: 12 5.465965e-01 1.487377e+01 6.351011e-01 (6 -> 11) < Excitation energies: 13 5.728751e-01 1.558885e+01 6.412559e-01 (5 -> 11) < Excitation energies: 14 5.748375e-01 1.564225e+01 8.587189e-01 (4 -> 9) < Excitation energies: 15 5.788609e-01 1.575173e+01 8.768924e-01 (4 -> 10) < Excitation energies: 16 5.848129e-01 1.591369e+01 -6.537273e-01 (4 -> 11) < Excitation energies: 17 5.853266e-01 1.592768e+01 6.652728e-01 (4 -> 12) < Excitation energies: 18 6.010523e-01 1.635560e+01 7.896095e-01 (6 -> 13) < Excitation energies: 19 6.053981e-01 1.647385e+01 6.418661e-01 (5 -> 12) < Excitation energies: 20 6.145611e-01 1.672319e+01 7.679799e-01 (5 -> 13) < Excitation energies: 21 6.194093e-01 1.685512e+01 9.856073e-01 (3 -> 7) < Excitation energies: 22 6.262143e-01 1.704029e+01 9.845307e-01 (2 -> 7) < Excitation energies: 23 6.529606e-01 1.776810e+01 9.478626e-01 (3 -> 8) < Excitation energies: 24 6.589145e-01 1.793012e+01 9.457293e-01 (2 -> 8) < Excitation energies: 25 7.062318e-01 1.921770e+01 6.942930e-01 (4 -> 13) < Excitation energies: 26 7.236361e-01 1.969130e+01 -6.753766e-01 (2 -> 9) < Excitation energies: 27 7.276675e-01 1.980100e+01 -6.960133e-01 (3 -> 11) < Excitation energies: 28 7.365799e-01 2.004352e+01 5.847463e-01 (3 -> 9) < Excitation energies: 29 7.373553e-01 2.006462e+01 7.343226e-01 (3 -> 12) < Excitation energies: 30 7.383063e-01 2.009050e+01 5.940895e-01 (3 -> 10) < Excitation energies: 31 7.398419e-01 2.013228e+01 6.689381e-01 (3 -> 11) < Excitation energies: 32 7.842695e-01 2.134123e+01 6.271103e-01 (2 -> 11) < Excitation energies: 33 7.863333e-01 2.139739e+01 9.786656e-01 (3 -> 13) < Excitation energies: 34 7.950298e-01 2.163403e+01 9.406664e-01 (2 -> 13) < Excitation energies: 35 8.240182e-01 2.242286e+01 5.769341e-01 (4 -> 13) < Excitation energies: 36 9.076065e-01 2.469743e+01 9.126997e-01 (1 -> 7) < Excitation energies: 37 9.609186e-01 2.614814e+01 8.894369e-01 (1 -> 8) < Excitation energies: 38 1.003061e+00 2.729491e+01 9.951708e-01 (1 -> 9) < Excitation energies: 39 1.008249e+00 2.743606e+01 9.949410e-01 (1 -> 10) < Excitation energies: 40 1.013976e+00 2.759191e+01 9.871539e-01 (1 -> 11) < Excitation energies: 41 1.016154e+00 2.765118e+01 9.865296e-01 (1 -> 12) < Excitation energies: 42 1.087764e+00 2.959981e+01 9.742502e-01 (1 -> 13) < Excitation energies: 43 1.351469e+00 3.677563e+01 9.745632e-01 (0 -> 7) < Excitation energies: 44 1.357459e+00 3.693862e+01 9.931852e-01 (0 -> 8) < Excitation energies: 45 1.436260e+00 3.908292e+01 9.107538e-01 (0 -> 9) < Excitation energies: 46 1.444023e+00 3.929419e+01 8.973603e-01 (0 -> 10) < Excitation energies: 47 1.446781e+00 3.936924e+01 8.737628e-01 (0 -> 12) < Excitation energies: 48 1.451215e+00 3.948988e+01 8.898234e-01 (0 -> 11) < Excitation energies: 49 1.551715e+00 4.222464e+01 9.840205e-01 (0 -> 13) > Excitation energies: 1 1.401298e-01 3.813156e+00 9.665402e-01 (6 -> 7) > Excitation energies: 2 1.477181e-01 4.019646e+00 2.930867e-02 (6 -> 7) > Excitation energies: 3 2.651542e-01 7.215272e+00 9.965078e-01 (6 -> 9) > Excitation energies: 4 2.676607e-01 7.283478e+00 9.376267e-01 (6 -> 8) > Excitation energies: 5 2.727541e-01 7.422076e+00 1.916011e-02 (6 -> 8) > Excitation energies: 6 2.755265e-01 7.497519e+00 9.609959e-01 (6 -> 10) > Excitation energies: 7 2.762624e-01 7.517543e+00 3.417793e-01 (6 -> 8) > Excitation energies: 8 2.842494e-01 7.734882e+00 2.249265e-01 (5 -> 7) > Excitation energies: 9 4.178124e-01 1.136934e+01 9.797264e-01 (6 -> 11) > Excitation energies: 10 4.269418e-01 1.161777e+01 -1.058155e-01 (5 -> 7) > Excitation energies: 11 4.422544e-01 1.203445e+01 5.210890e-02 (6 -> 12) > Excitation energies: 12 4.458867e-01 1.213329e+01 7.588659e-01 (6 -> 13) > Excitation energies: 13 4.534242e-01 1.233840e+01 7.128347e-01 (6 -> 12) > Excitation energies: 14 4.537892e-01 1.234833e+01 7.511013e-01 (5 -> 12) > Excitation energies: 15 5.479722e-01 1.491120e+01 1.054598e-02 (5 -> 13) > Excitation energies: 16 5.481345e-01 1.491562e+01 9.677319e-01 (4 -> 8) > Excitation energies: 17 5.875409e-01 1.598793e+01 4.263089e-01 (5 -> 13) > Excitation energies: 18 6.212678e-01 1.690569e+01 -6.285547e-01 (4 -> 10) > Excitation energies: 19 6.927376e-01 1.885050e+01 1.510569e-02 (6 -> 11) > Excitation energies: 20 6.971571e-01 1.897076e+01 1.515283e-02 (5 -> 11) > Excitation energies: 21 7.856870e-01 2.137980e+01 9.832694e-01 (4 -> 12) > Excitation energies: 22 7.874893e-01 2.142884e+01 8.904790e-03 (4 -> 11) > Excitation energies: 23 7.882865e-01 2.145054e+01 7.759635e-03 (6 -> 9) > Excitation energies: 24 7.919177e-01 2.154935e+01 9.467385e-03 (4 -> 12) > Excitation energies: 25 7.927027e-01 2.157071e+01 9.499790e-02 (4 -> 13) > Excitation energies: 26 7.936702e-01 2.159704e+01 9.629019e-01 (4 -> 13) > Excitation energies: 27 8.112906e-01 2.207652e+01 -5.969078e-02 (4 -> 10) > Excitation energies: 28 9.127634e-01 2.483775e+01 2.445014e-02 (4 -> 8) > Excitation energies: 29 9.130459e-01 2.484544e+01 5.312160e-02 (4 -> 11) > Excitation energies: 30 9.255129e-01 2.518469e+01 7.049391e-01 (4 -> 11) > Excitation energies: 31 9.601279e-01 2.612662e+01 9.987226e-01 (3 -> 10) > Excitation energies: 32 9.650848e-01 2.626151e+01 9.926154e-01 (2 -> 10) > Excitation energies: 33 1.115765e+00 3.036176e+01 9.987809e-01 (3 -> 11) > Excitation energies: 34 1.119770e+00 3.047073e+01 9.844668e-01 (2 -> 11) > Excitation energies: 35 1.128536e+00 3.070927e+01 8.345158e-01 (3 -> 12) > Excitation energies: 36 1.139213e+00 3.099981e+01 9.564035e-01 (2 -> 12) > Excitation energies: 37 1.144073e+00 3.113205e+01 7.591350e-01 (3 -> 13) > Excitation energies: 38 1.146687e+00 3.120319e+01 7.315856e-01 (2 -> 13) > Excitation energies: 39 1.181855e+00 3.216018e+01 3.893227e-01 (1 -> 10) > Excitation energies: 40 1.213674e+00 3.302602e+01 1.549221e-01 (4 -> 12) > Excitation energies: 41 1.221700e+00 3.324440e+01 -2.786352e-01 (1 -> 11) > Excitation energies: 42 1.235870e+00 3.362999e+01 -5.431475e-01 (1 -> 11) > Excitation energies: 43 1.306703e+00 3.555748e+01 9.974431e-01 (0 -> 7) > Excitation energies: 44 1.403658e+00 3.819579e+01 9.992188e-01 (0 -> 8) > Excitation energies: 45 1.404260e+00 3.821216e+01 9.991723e-01 (0 -> 9) > Excitation energies: 46 1.600478e+00 4.355156e+01 9.744169e-01 (0 -> 10) > Excitation energies: 47 1.718853e+00 4.677274e+01 9.911691e-01 (0 -> 11) > Excitation energies: 48 1.733070e+00 4.715960e+01 9.955412e-01 (0 -> 12) > Excitation energies: 49 1.743159e+00 4.743415e+01 9.950831e-01 (0 -> 13) < Total dipole moment: 0 1.297564e-01 -2.687039e-02 -9.150100e-03 1.328250e-01 3.298080e-01 -6.829773e-02 -2.325724e-02 3.376075e-01 < Total dipole moment: 1 2.282616e-01 -1.875678e-02 2.614625e-03 2.290459e-01 5.801834e-01 -4.767498e-02 6.645715e-03 5.821768e-01 < Total dipole moment: 2 1.429017e-01 -2.950877e-02 -9.031708e-03 1.461958e-01 3.632199e-01 -7.500382e-02 -2.295632e-02 3.715928e-01 < Total dipole moment: 3 2.570425e-01 -1.926482e-02 7.697383e-04 2.577646e-01 6.533371e-01 -4.896631e-02 1.956480e-03 6.551724e-01 < Total dipole moment: 4 1.751488e-01 -2.958927e-02 -1.071020e-02 1.779532e-01 4.451839e-01 -7.520843e-02 -2.722263e-02 4.523119e-01 < Total dipole moment: 5 2.008769e-01 -4.245428e-02 -1.901837e-02 2.061931e-01 5.105782e-01 -1.079080e-01 -4.833988e-02 5.240907e-01 < Total dipole moment: 6 2.198318e-01 -4.073216e-02 -1.928486e-02 2.244037e-01 5.587569e-01 -1.035308e-01 -4.901723e-02 5.703775e-01 < Total dipole moment: 7 -1.745969e-01 -2.014089e-02 -5.791964e-05 1.757548e-01 -4.437813e-01 -5.119306e-02 -1.472171e-04 4.467243e-01 < Total dipole moment: 8 5.444142e-01 -1.516574e-02 5.868742e-03 5.446571e-01 1.383763e+00 -3.854748e-02 1.491686e-02 1.384380e+00 < Total dipole moment: 9 -1.163139e-01 -2.175023e-02 -1.558208e-03 1.183403e-01 -2.956406e-01 -5.528359e-02 -3.960569e-03 3.007912e-01 < Total dipole moment: 10 -3.678137e-02 1.310134e-04 2.397592e-04 3.678238e-02 -9.348893e-02 3.330029e-04 6.094072e-04 9.349151e-02 < Total dipole moment: 11 4.871616e-01 -5.727904e-03 -1.329350e-04 4.871953e-01 1.238242e+00 -1.455888e-02 -3.378872e-04 1.238327e+00 < Total dipole moment: 12 4.651304e-01 -1.783898e-02 1.759407e-03 4.654757e-01 1.182244e+00 -4.534217e-02 4.471968e-03 1.183121e+00 < Total dipole moment: 13 2.687262e-01 -5.353119e-02 1.109382e-03 2.740083e-01 6.830339e-01 -1.360627e-01 2.819768e-03 6.964598e-01 < Total dipole moment: 14 -1.557694e-01 -1.111183e-01 -2.815797e-02 1.934018e-01 -3.959264e-01 -2.824345e-01 -7.157043e-02 4.915783e-01 < Total dipole moment: 15 6.862653e-01 5.637647e-02 -2.497160e-02 6.890297e-01 1.744313e+00 1.432947e-01 -6.347150e-02 1.751339e+00 < Total dipole moment: 16 2.602377e-01 -3.398975e-02 5.634998e-03 2.625085e-01 6.614585e-01 -8.639333e-02 1.432274e-02 6.672303e-01 < Total dipole moment: 17 1.627794e-01 -3.599020e-03 4.384186e-03 1.628782e-01 4.137440e-01 -9.147797e-03 1.114349e-02 4.139951e-01 < Total dipole moment: 18 3.456819e-01 -1.102616e-02 -3.941168e-03 3.458802e-01 8.786361e-01 -2.802570e-02 -1.001745e-02 8.791400e-01 < Total dipole moment: 19 -1.059354e-02 1.711271e-02 5.116797e-03 2.076655e-02 -2.692611e-02 4.349618e-02 1.300560e-02 5.278332e-02 < Total dipole moment: 20 3.561519e-01 -4.009634e-02 1.759739e-03 3.584062e-01 9.052480e-01 -1.019148e-01 4.472812e-03 9.109778e-01 < Total dipole moment: 21 -1.295690e-02 -5.532260e-02 -4.632116e-03 5.700814e-02 -3.293316e-02 -1.406160e-01 -1.177367e-02 1.449003e-01 < Total dipole moment: 22 4.017229e-02 -8.080996e-03 -2.440718e-02 4.769513e-02 1.021078e-01 -2.053985e-02 -6.203687e-02 1.212290e-01 < Total dipole moment: 23 4.859863e-02 -5.254416e-02 -5.595179e-03 7.179152e-02 1.235254e-01 -1.335540e-01 -1.422153e-02 1.824759e-01 < Total dipole moment: 24 9.454666e-02 -1.118995e-02 -2.387492e-02 9.815446e-02 2.403137e-01 -2.844203e-02 -6.068401e-02 2.494838e-01 < Total dipole moment: 25 1.134034e-01 -3.406363e-02 -1.415159e-02 1.192515e-01 2.882428e-01 -8.658112e-02 -3.596977e-02 3.031072e-01 < Total dipole moment: 26 -2.956260e-01 -3.754121e-02 -1.782632e-02 2.985329e-01 -7.514066e-01 -9.542027e-02 -4.530999e-02 7.587950e-01 < Total dipole moment: 27 2.761315e-01 -4.181194e-02 -6.038780e-03 2.793445e-01 7.018565e-01 -1.062754e-01 -1.534905e-02 7.100230e-01 < Total dipole moment: 28 -1.713971e-01 -4.975732e-02 -1.227076e-02 1.788947e-01 -4.356480e-01 -1.264705e-01 -3.118918e-02 4.547051e-01 < Total dipole moment: 29 -2.025318e-01 1.128002e-03 -5.368651e-04 2.025357e-01 -5.147846e-01 2.867096e-03 -1.364575e-03 5.147944e-01 < Total dipole moment: 30 1.813718e-01 2.454492e-02 -5.865571e-03 1.831191e-01 4.610013e-01 6.238698e-02 -1.490880e-02 4.654424e-01 < Total dipole moment: 31 3.994686e-01 -1.058847e-02 -8.478028e-03 3.996989e-01 1.015348e+00 -2.691322e-02 -2.154900e-02 1.015933e+00 < Total dipole moment: 32 2.160322e-01 -3.700964e-02 -7.666102e-03 2.193135e-01 5.490993e-01 -9.406915e-02 -1.948529e-02 5.574394e-01 < Total dipole moment: 33 1.187035e-01 -4.514656e-02 7.329793e-04 1.270010e-01 3.017142e-01 -1.147511e-01 1.863048e-03 3.228045e-01 < Total dipole moment: 34 1.787829e-01 -2.593294e-03 -1.716683e-02 1.796240e-01 4.544210e-01 -6.591496e-03 -4.363375e-02 4.565587e-01 < Total dipole moment: 35 9.479750e-02 -1.502918e-02 -1.167815e-02 9.668930e-02 2.409512e-01 -3.820037e-02 -2.968291e-02 2.457597e-01 < Total dipole moment: 36 1.396545e-01 -3.911044e-02 -1.357114e-02 1.456612e-01 3.549664e-01 -9.940884e-02 -3.449441e-02 3.702339e-01 < Total dipole moment: 37 1.457538e-01 -3.556055e-02 -1.529870e-02 1.508071e-01 3.704694e-01 -9.038593e-02 -3.888541e-02 3.833135e-01 < Total dipole moment: 38 -4.468080e-01 -1.416356e-01 -3.517441e-02 4.700375e-01 -1.135673e+00 -3.600019e-01 -8.940446e-02 1.194717e+00 < Total dipole moment: 39 7.277068e-01 7.909159e-02 -2.974863e-02 7.325965e-01 1.849646e+00 2.010308e-01 -7.561349e-02 1.862075e+00 < Total dipole moment: 40 5.091599e-01 -9.041768e-02 1.678592e-02 5.173982e-01 1.294156e+00 -2.298189e-01 4.266557e-02 1.315095e+00 < Total dipole moment: 41 -2.030936e-01 3.831358e-02 1.263268e-02 2.070617e-01 -5.162126e-01 9.738343e-02 3.210907e-02 5.262984e-01 < Total dipole moment: 42 2.559767e-01 -2.982233e-02 -9.180824e-03 2.578716e-01 6.506281e-01 -7.580083e-02 -2.333533e-02 6.554443e-01 < Total dipole moment: 43 7.586388e-02 -7.392975e-02 -3.101559e-02 1.103762e-01 1.928268e-01 -1.879107e-01 -7.883379e-02 2.805483e-01 < Total dipole moment: 44 1.090084e-01 -7.562738e-02 -3.295390e-02 1.367051e-01 2.770717e-01 -1.922257e-01 -8.376049e-02 3.474698e-01 < Total dipole moment: 45 -3.067670e-01 -1.404350e-01 -5.099106e-02 3.412156e-01 -7.797241e-01 -3.569503e-01 -1.296064e-01 8.672836e-01 < Total dipole moment: 46 4.569392e-01 7.753133e-03 -4.596300e-02 4.593105e-01 1.161424e+00 1.970650e-02 -1.168263e-01 1.167451e+00 < Total dipole moment: 47 -1.035746e-01 -2.225149e-02 -4.518013e-03 1.060342e-01 -2.632605e-01 -5.655766e-02 -1.148365e-02 2.695120e-01 < Total dipole moment: 48 3.172147e-01 -1.008845e-01 -6.153801e-04 3.328712e-01 8.062796e-01 -2.564228e-01 -1.564140e-03 8.460744e-01 < Total dipole moment: 49 2.032719e-01 -6.454911e-02 -2.573057e-02 2.148212e-01 5.166658e-01 -1.640675e-01 -6.540060e-02 5.460210e-01 > Total dipole moment: 0 6.903681e+00 -1.583681e-01 8.569782e-04 6.905497e+00 1.754741e+01 -4.025317e-01 2.178222e-03 1.755203e+01 > Total dipole moment: 1 8.215257e+00 -1.851243e-01 9.482529e-03 8.217348e+00 2.088110e+01 -4.705392e-01 2.410219e-02 2.088642e+01 > Total dipole moment: 2 6.904887e+00 -1.583927e-01 8.649099e-04 6.906703e+00 1.755047e+01 -4.025942e-01 2.198382e-03 1.755509e+01 > Total dipole moment: 3 8.127281e+00 -1.737469e-01 6.236231e-03 8.129141e+00 2.065749e+01 -4.416207e-01 1.585092e-02 2.066222e+01 > Total dipole moment: 4 7.989887e+00 -1.828180e-01 7.617061e-03 7.991982e+00 2.030827e+01 -4.646772e-01 1.936064e-02 2.031360e+01 > Total dipole moment: 5 6.904441e+00 -1.583822e-01 8.611460e-04 6.906257e+00 1.754934e+01 -4.025675e-01 2.188815e-03 1.755396e+01 > Total dipole moment: 6 7.232825e+00 -1.755290e-01 1.620670e-03 7.234954e+00 1.838401e+01 -4.461502e-01 4.119333e-03 1.838942e+01 > Total dipole moment: 7 7.048515e+00 -1.618837e-01 1.749923e-03 7.050374e+00 1.791554e+01 -4.114674e-01 4.447860e-03 1.792027e+01 > Total dipole moment: 8 6.975307e+00 -1.591942e-01 9.656609e-04 6.977124e+00 1.772947e+01 -4.046313e-01 2.454466e-03 1.773408e+01 > Total dipole moment: 9 7.268995e+00 -2.755841e-01 -3.265692e-02 7.274291e+00 1.847595e+01 -7.004650e-01 -8.300564e-02 1.848941e+01 > Total dipole moment: 10 6.921416e+00 -1.605199e-01 7.698218e-04 6.923278e+00 1.759249e+01 -4.080010e-01 1.956692e-03 1.759722e+01 > Total dipole moment: 11 6.905583e+00 -1.593405e-01 8.423834e-04 6.907421e+00 1.755224e+01 -4.050034e-01 2.141126e-03 1.755692e+01 > Total dipole moment: 12 7.064123e+00 5.165461e-02 2.657857e-02 7.064362e+00 1.795521e+01 1.312930e-01 6.755600e-02 1.795582e+01 > Total dipole moment: 13 7.027237e+00 -3.307290e-01 -1.362263e-03 7.035016e+00 1.786146e+01 -8.406294e-01 -3.462528e-03 1.788123e+01 > Total dipole moment: 14 7.137633e+00 -2.118219e-01 1.053250e-02 7.140783e+00 1.814206e+01 -5.383977e-01 2.677094e-02 1.815006e+01 > Total dipole moment: 15 6.903735e+00 -1.583504e-01 8.605748e-04 6.905551e+00 1.754755e+01 -4.024866e-01 2.187363e-03 1.755216e+01 > Total dipole moment: 16 7.963307e+00 -1.915878e-01 1.007509e-04 7.965611e+00 2.024071e+01 -4.869677e-01 2.560832e-04 2.024657e+01 > Total dipole moment: 17 6.986456e+00 -1.407003e-01 6.482621e-03 6.987876e+00 1.775780e+01 -3.576245e-01 1.647718e-02 1.776141e+01 > Total dipole moment: 18 7.078664e+00 -1.507537e-01 4.124893e-03 7.080270e+00 1.799217e+01 -3.831778e-01 1.048443e-02 1.799626e+01 > Total dipole moment: 19 6.904002e+00 -1.584005e-01 8.494682e-04 6.905819e+00 1.754823e+01 -4.026141e-01 2.159133e-03 1.755285e+01 > Total dipole moment: 20 6.904004e+00 -1.583946e-01 8.468062e-04 6.905821e+00 1.754823e+01 -4.025990e-01 2.152367e-03 1.755285e+01 > Total dipole moment: 21 7.013286e+00 -5.103002e-01 -1.449593e-02 7.031841e+00 1.782600e+01 -1.297054e+00 -3.684497e-02 1.787316e+01 > Total dipole moment: 22 6.903783e+00 -1.583760e-01 8.546429e-04 6.905599e+00 1.754767e+01 -4.025516e-01 2.172286e-03 1.755229e+01 > Total dipole moment: 23 6.903776e+00 -1.583836e-01 8.567884e-04 6.905593e+00 1.754765e+01 -4.025711e-01 2.177739e-03 1.755227e+01 > Total dipole moment: 24 6.903792e+00 -1.583775e-01 8.572817e-04 6.905608e+00 1.754769e+01 -4.025556e-01 2.178993e-03 1.755231e+01 > Total dipole moment: 25 6.905563e+00 -1.552907e-01 1.145943e-03 6.907309e+00 1.755219e+01 -3.947096e-01 2.912698e-03 1.755663e+01 > Total dipole moment: 26 7.073886e+00 1.692814e-01 3.291835e-02 7.075988e+00 1.798003e+01 4.302705e-01 8.367011e-02 1.798537e+01 > Total dipole moment: 27 6.907551e+00 -1.585215e-01 8.017560e-04 6.909369e+00 1.755725e+01 -4.029215e-01 2.037861e-03 1.756187e+01 > Total dipole moment: 28 6.904600e+00 -1.585307e-01 8.317793e-04 6.906420e+00 1.754975e+01 -4.029448e-01 2.114173e-03 1.755437e+01 > Total dipole moment: 29 6.905376e+00 -1.587806e-01 7.388395e-04 6.907202e+00 1.755172e+01 -4.035802e-01 1.877943e-03 1.755636e+01 > Total dipole moment: 30 7.066348e+00 -2.136605e-01 -1.848578e-02 7.069602e+00 1.796087e+01 -5.430709e-01 -4.698618e-02 1.796914e+01 > Total dipole moment: 31 6.207801e+00 -1.520079e-01 -5.027170e-03 6.209664e+00 1.577866e+01 -3.863655e-01 -1.277779e-02 1.578339e+01 > Total dipole moment: 32 6.217682e+00 -1.475375e-01 -4.258050e-03 6.219433e+00 1.580377e+01 -3.750030e-01 -1.082289e-02 1.580823e+01 > Total dipole moment: 33 6.299650e+00 -2.573611e-01 -4.082600e-02 6.305037e+00 1.601212e+01 -6.541469e-01 -1.037694e-01 1.602581e+01 > Total dipole moment: 34 6.310897e+00 -2.526670e-01 -3.896885e-02 6.316073e+00 1.604070e+01 -6.422157e-01 -9.904895e-02 1.605386e+01 > Total dipole moment: 35 6.303399e+00 -3.720704e-01 -7.332558e-03 6.314375e+00 1.602165e+01 -9.457089e-01 -1.863751e-02 1.604954e+01 > Total dipole moment: 36 6.160930e+00 -4.754700e-01 -1.129513e-02 6.179260e+00 1.565952e+01 -1.208524e+00 -2.870937e-02 1.570612e+01 > Total dipole moment: 37 6.234563e+00 1.144217e-01 3.031750e-02 6.235687e+00 1.584668e+01 2.908311e-01 7.705942e-02 1.584954e+01 > Total dipole moment: 38 6.231373e+00 1.870358e-01 3.585076e-02 6.234283e+00 1.583857e+01 4.753978e-01 9.112357e-02 1.584597e+01 > Total dipole moment: 39 6.783235e+00 -1.505670e-01 -8.441393e-04 6.784906e+00 1.724127e+01 -3.827033e-01 -2.145589e-03 1.724551e+01 > Total dipole moment: 40 6.902010e+00 -1.682911e-01 5.700925e-05 6.904062e+00 1.754316e+01 -4.277533e-01 1.449031e-04 1.754838e+01 > Total dipole moment: 41 6.868849e+00 -1.606674e-01 -1.742763e-03 6.870728e+00 1.745888e+01 -4.083758e-01 -4.429663e-03 1.746365e+01 > Total dipole moment: 42 6.644530e+00 -1.361691e-01 -7.300892e-03 6.645930e+00 1.688872e+01 -3.461073e-01 -1.855702e-02 1.689227e+01 > Total dipole moment: 43 7.495341e+00 -1.692988e-01 3.043169e-03 7.497253e+00 1.905126e+01 -4.303147e-01 7.734964e-03 1.905612e+01 > Total dipole moment: 44 7.327501e+00 -1.681310e-01 1.647833e-03 7.329430e+00 1.862465e+01 -4.273465e-01 4.188376e-03 1.862956e+01 > Total dipole moment: 45 7.324907e+00 -1.558015e-01 -6.220173e-04 7.326563e+00 1.861806e+01 -3.960081e-01 -1.581011e-03 1.862227e+01 > Total dipole moment: 46 6.392639e+00 -1.572292e-01 -5.368428e-03 6.394575e+00 1.624847e+01 -3.996368e-01 -1.364519e-02 1.625339e+01 > Total dipole moment: 47 6.454709e+00 -2.594861e-01 -4.053048e-02 6.460050e+00 1.640624e+01 -6.595481e-01 -1.030182e-01 1.641981e+01 > Total dipole moment: 48 6.310243e+00 -4.958049e-01 -1.317201e-02 6.329705e+00 1.603904e+01 -1.260211e+00 -3.347992e-02 1.608851e+01 > Total dipole moment: 49 6.372593e+00 2.249212e-01 3.855824e-02 6.376678e+00 1.619752e+01 5.716928e-01 9.800528e-02 1.620790e+01 < Electronic dipole moment: 0 1.574438e-01 -1.565149e-02 4.941698e-03 1.582970e-01 4.001823e-01 -3.978213e-02 1.256054e-02 4.023509e-01 < Electronic dipole moment: 1 2.559490e-01 -7.537878e-03 1.670642e-02 2.566044e-01 6.505576e-01 -1.915938e-02 4.246350e-02 6.522235e-01 < Electronic dipole moment: 2 1.705890e-01 -1.828987e-02 5.060090e-03 1.716413e-01 4.335941e-01 -4.648822e-02 1.286147e-02 4.362688e-01 < Electronic dipole moment: 3 2.847299e-01 -8.045927e-03 1.486154e-02 2.852310e-01 7.237114e-01 -2.045071e-02 3.777426e-02 7.249851e-01 < Electronic dipole moment: 4 2.028362e-01 -1.837037e-02 3.381593e-03 2.036944e-01 5.155582e-01 -4.669283e-02 8.595154e-03 5.177396e-01 < Electronic dipole moment: 5 2.285643e-01 -3.123538e-02 -4.926569e-03 2.307413e-01 5.809525e-01 -7.939243e-02 -1.252209e-02 5.864860e-01 < Electronic dipole moment: 6 2.475192e-01 -2.951326e-02 -5.193061e-03 2.493266e-01 6.291311e-01 -7.501523e-02 -1.319945e-02 6.337251e-01 < Electronic dipole moment: 7 -1.469096e-01 -8.921996e-03 1.403388e-02 1.478478e-01 -3.734070e-01 -2.267746e-02 3.567057e-02 3.757917e-01 < Electronic dipole moment: 8 5.721016e-01 -3.946842e-03 1.996054e-02 5.724633e-01 1.454138e+00 -1.003187e-02 5.073464e-02 1.455057e+00 < Electronic dipole moment: 9 -8.862658e-02 -1.053134e-02 1.253359e-02 9.012586e-02 -2.252663e-01 -2.676799e-02 3.185722e-02 2.290771e-01 < Electronic dipole moment: 10 -9.094001e-03 1.134991e-02 1.433156e-02 2.041849e-02 -2.311465e-02 2.884860e-02 3.642719e-02 5.189864e-02 < Electronic dipole moment: 11 5.148490e-01 5.490995e-03 1.395886e-02 5.150674e-01 1.308616e+00 1.395672e-02 3.547990e-02 1.309171e+00 < Electronic dipole moment: 12 4.928178e-01 -6.620082e-03 1.585121e-02 4.931171e-01 1.252618e+00 -1.682657e-02 4.028975e-02 1.253379e+00 < Electronic dipole moment: 13 2.964135e-01 -4.231229e-02 1.520118e-02 2.998039e-01 7.534082e-01 -1.075471e-01 3.863755e-02 7.620257e-01 < Electronic dipole moment: 14 -1.280820e-01 -9.989935e-02 -1.406617e-02 1.630421e-01 -3.255521e-01 -2.539189e-01 -3.575264e-02 4.144119e-01 < Electronic dipole moment: 15 7.139526e-01 6.759536e-02 -1.087981e-02 7.172279e-01 1.814687e+00 1.718103e-01 -2.765371e-02 1.823012e+00 < Electronic dipole moment: 16 2.879251e-01 -2.277085e-02 1.972680e-02 2.894970e-01 7.318328e-01 -5.787773e-02 5.014052e-02 7.358282e-01 < Electronic dipole moment: 17 1.904667e-01 7.619879e-03 1.847598e-02 1.915124e-01 4.841182e-01 1.936780e-02 4.696128e-02 4.867761e-01 < Electronic dipole moment: 18 3.733693e-01 1.927433e-04 1.015063e-02 3.735073e-01 9.490103e-01 4.899048e-04 2.580033e-02 9.493611e-01 < Electronic dipole moment: 19 1.709382e-02 2.833161e-02 1.920860e-02 3.826028e-02 4.344818e-02 7.201178e-02 4.882339e-02 9.724795e-02 < Electronic dipole moment: 20 3.838393e-01 -2.887745e-02 1.585154e-02 3.852502e-01 9.756223e-01 -7.339916e-02 4.029060e-02 9.792087e-01 < Electronic dipole moment: 21 1.473047e-02 -4.410370e-02 9.459682e-03 4.745112e-02 3.744112e-02 -1.121004e-01 2.404412e-02 1.206087e-01 < Electronic dipole moment: 22 6.785965e-02 3.137903e-03 -1.031538e-02 6.871089e-02 1.724821e-01 7.975754e-03 -2.621909e-02 1.746457e-01 < Electronic dipole moment: 23 7.628600e-02 -4.132527e-02 8.496619e-03 8.717525e-02 1.938997e-01 -1.050384e-01 2.159626e-02 2.215774e-01 < Electronic dipole moment: 24 1.222340e-01 2.894396e-05 -9.783125e-03 1.226249e-01 3.106880e-01 7.356821e-05 -2.486623e-02 3.116815e-01 < Electronic dipole moment: 25 1.410908e-01 -2.284473e-02 -5.979495e-05 1.429283e-01 3.586170e-01 -5.806552e-02 -1.519836e-04 3.632875e-01 < Electronic dipole moment: 26 -2.679387e-01 -2.632232e-02 -3.734522e-03 2.692544e-01 -6.810323e-01 -6.690466e-02 -9.492209e-03 6.843766e-01 < Electronic dipole moment: 27 3.038189e-01 -3.059304e-02 8.053018e-03 3.054615e-01 7.722308e-01 -7.775977e-02 2.046873e-02 7.764058e-01 < Electronic dipole moment: 28 -1.437097e-01 -3.853842e-02 1.821034e-03 1.487985e-01 -3.652737e-01 -9.795491e-02 4.628609e-03 3.782082e-01 < Electronic dipole moment: 29 -1.748444e-01 1.234690e-02 1.355493e-02 1.758032e-01 -4.444104e-01 3.138270e-02 3.445321e-02 4.468472e-01 < Electronic dipole moment: 30 2.090592e-01 3.576382e-02 8.226227e-03 2.122557e-01 5.313756e-01 9.090258e-02 2.090899e-02 5.395002e-01 < Electronic dipole moment: 31 4.271560e-01 6.304255e-04 5.613770e-03 4.271933e-01 1.085722e+00 1.602382e-03 1.426878e-02 1.085817e+00 < Electronic dipole moment: 32 2.437196e-01 -2.579074e-02 6.425696e-03 2.451646e-01 6.194735e-01 -6.555354e-02 1.633249e-02 6.231464e-01 < Electronic dipole moment: 33 1.463908e-01 -3.392766e-02 1.482478e-02 1.510004e-01 3.720884e-01 -8.623552e-02 3.768083e-02 3.838049e-01 < Electronic dipole moment: 34 2.064703e-01 8.625605e-03 -3.075036e-03 2.066733e-01 5.247953e-01 2.192411e-02 -7.815963e-03 5.253112e-01 < Electronic dipole moment: 35 1.224849e-01 -3.810280e-03 2.413645e-03 1.225679e-01 3.113255e-01 -9.684768e-03 6.134876e-03 3.115365e-01 < Electronic dipole moment: 36 1.673419e-01 -2.789154e-02 5.206559e-04 1.696512e-01 4.253407e-01 -7.089324e-02 1.323375e-03 4.312103e-01 < Electronic dipole moment: 37 1.734412e-01 -2.434166e-02 -1.206898e-03 1.751452e-01 4.408437e-01 -6.187033e-02 -3.067629e-03 4.451747e-01 < Electronic dipole moment: 38 -4.191206e-01 -1.304167e-01 -2.108262e-02 4.394487e-01 -1.065299e+00 -3.314863e-01 -5.358667e-02 1.116967e+00 < Electronic dipole moment: 39 7.553941e-01 9.031049e-02 -1.565683e-02 7.609346e-01 1.920021e+00 2.295464e-01 -3.979571e-02 1.934103e+00 < Electronic dipole moment: 40 5.368472e-01 -7.919878e-02 3.087772e-02 5.435355e-01 1.364530e+00 -2.013033e-01 7.848335e-02 1.381530e+00 < Electronic dipole moment: 41 -1.754063e-01 4.953248e-02 2.672448e-02 1.842146e-01 -4.458383e-01 1.258990e-01 6.792685e-02 4.682269e-01 < Electronic dipole moment: 42 2.836641e-01 -1.860344e-02 4.910974e-03 2.843159e-01 7.210024e-01 -4.728523e-02 1.248245e-02 7.226591e-01 < Electronic dipole moment: 43 1.035512e-01 -6.271085e-02 -1.692380e-02 1.222372e-01 2.632011e-01 -1.593951e-01 -4.301601e-02 3.106960e-01 < Electronic dipole moment: 44 1.366957e-01 -6.440848e-02 -1.886211e-02 1.522825e-01 3.474460e-01 -1.637101e-01 -4.794270e-02 3.870635e-01 < Electronic dipole moment: 45 -2.790796e-01 -1.292161e-01 -3.689927e-02 3.097480e-01 -7.093498e-01 -3.284347e-01 -9.378860e-02 7.873009e-01 < Electronic dipole moment: 46 4.846266e-01 1.897203e-02 -3.187121e-02 4.860439e-01 1.231798e+00 4.822210e-02 -8.100854e-02 1.235401e+00 < Electronic dipole moment: 47 -7.588726e-02 -1.103259e-02 9.573785e-03 7.728034e-02 -1.928862e-01 -2.804206e-02 2.433414e-02 1.964271e-01 < Electronic dipole moment: 48 3.449021e-01 -8.966557e-02 1.347642e-02 3.566216e-01 8.766539e-01 -2.279072e-01 3.425364e-02 9.064420e-01 < Electronic dipole moment: 49 2.309593e-01 -5.333021e-02 -1.163877e-02 2.373221e-01 5.870401e-01 -1.355519e-01 -2.958281e-02 6.032127e-01 > Electronic dipole moment: 0 6.931643e+00 -1.472639e-01 1.492651e-02 6.933223e+00 1.761848e+01 -3.743076e-01 3.793942e-02 1.762250e+01 > Electronic dipole moment: 1 8.243219e+00 -1.740201e-01 2.355206e-02 8.245089e+00 2.095218e+01 -4.423152e-01 5.986339e-02 2.095693e+01 > Electronic dipole moment: 2 6.932849e+00 -1.472885e-01 1.493444e-02 6.934429e+00 1.762155e+01 -3.743702e-01 3.795958e-02 1.762556e+01 > Electronic dipole moment: 3 8.155243e+00 -1.626427e-01 2.030577e-02 8.156890e+00 2.072856e+01 -4.133967e-01 5.161212e-02 2.073275e+01 > Electronic dipole moment: 4 8.017849e+00 -1.717139e-01 2.168659e-02 8.019717e+00 2.037934e+01 -4.364532e-01 5.512184e-02 2.038409e+01 > Electronic dipole moment: 5 6.932403e+00 -1.472780e-01 1.493068e-02 6.933983e+00 1.762041e+01 -3.743434e-01 3.795001e-02 1.762443e+01 > Electronic dipole moment: 6 7.260787e+00 -1.644248e-01 1.569020e-02 7.262665e+00 1.845508e+01 -4.179262e-01 3.988053e-02 1.845986e+01 > Electronic dipole moment: 7 7.076477e+00 -1.507795e-01 1.581946e-02 7.078101e+00 1.798662e+01 -3.832433e-01 4.020906e-02 1.799074e+01 > Electronic dipole moment: 8 7.003269e+00 -1.480900e-01 1.503519e-02 7.004851e+00 1.780054e+01 -3.764073e-01 3.821566e-02 1.780456e+01 > Electronic dipole moment: 9 7.296957e+00 -2.644799e-01 -1.858739e-02 7.301773e+00 1.854702e+01 -6.722409e-01 -4.724444e-02 1.855926e+01 > Electronic dipole moment: 10 6.949379e+00 -1.494157e-01 1.483936e-02 6.951000e+00 1.766356e+01 -3.797770e-01 3.771789e-02 1.766768e+01 > Electronic dipole moment: 11 6.933545e+00 -1.482364e-01 1.491192e-02 6.935145e+00 1.762332e+01 -3.767793e-01 3.790232e-02 1.762739e+01 > Electronic dipole moment: 12 7.092085e+00 6.275880e-02 4.064811e-02 7.092479e+00 1.802629e+01 1.595170e-01 1.033172e-01 1.802729e+01 > Electronic dipole moment: 13 7.055199e+00 -3.196248e-01 1.270727e-02 7.062447e+00 1.793253e+01 -8.124053e-01 3.229867e-02 1.795095e+01 > Electronic dipole moment: 14 7.165595e+00 -2.007177e-01 2.460203e-02 7.168447e+00 1.821313e+01 -5.101737e-01 6.253214e-02 1.822038e+01 > Electronic dipole moment: 15 6.931697e+00 -1.472462e-01 1.493011e-02 6.933277e+00 1.761862e+01 -3.742626e-01 3.794856e-02 1.762264e+01 > Electronic dipole moment: 16 7.991269e+00 -1.804836e-01 1.417028e-02 7.993319e+00 2.031178e+01 -4.587437e-01 3.601728e-02 2.031700e+01 > Electronic dipole moment: 17 7.014418e+00 -1.295961e-01 2.055216e-02 7.015645e+00 1.782888e+01 -3.294005e-01 5.223838e-02 1.783200e+01 > Electronic dipole moment: 18 7.106626e+00 -1.396495e-01 1.819443e-02 7.108021e+00 1.806325e+01 -3.549538e-01 4.624563e-02 1.806679e+01 > Electronic dipole moment: 19 6.931965e+00 -1.472964e-01 1.491900e-02 6.933545e+00 1.761930e+01 -3.743901e-01 3.792033e-02 1.762332e+01 > Electronic dipole moment: 20 6.931966e+00 -1.472904e-01 1.491634e-02 6.933547e+00 1.761930e+01 -3.743749e-01 3.791356e-02 1.762332e+01 > Electronic dipole moment: 21 7.041248e+00 -4.991960e-01 -4.263912e-04 7.058921e+00 1.789707e+01 -1.268830e+00 -1.083779e-03 1.794199e+01 > Electronic dipole moment: 22 6.931745e+00 -1.472718e-01 1.492418e-02 6.933325e+00 1.761874e+01 -3.743276e-01 3.793348e-02 1.762276e+01 > Electronic dipole moment: 23 6.931738e+00 -1.472794e-01 1.492632e-02 6.933319e+00 1.761872e+01 -3.743470e-01 3.793893e-02 1.762274e+01 > Electronic dipole moment: 24 6.931754e+00 -1.472734e-01 1.492682e-02 6.933334e+00 1.761876e+01 -3.743316e-01 3.794019e-02 1.762278e+01 > Electronic dipole moment: 25 6.933525e+00 -1.441865e-01 1.521548e-02 6.935040e+00 1.762327e+01 -3.664855e-01 3.867389e-02 1.762712e+01 > Electronic dipole moment: 26 7.101848e+00 1.803856e-01 4.698788e-02 7.104294e+00 1.805110e+01 4.584946e-01 1.194313e-01 1.805732e+01 > Electronic dipole moment: 27 6.935513e+00 -1.474173e-01 1.487129e-02 6.937095e+00 1.762832e+01 -3.746975e-01 3.779906e-02 1.763234e+01 > Electronic dipole moment: 28 6.932562e+00 -1.474265e-01 1.490131e-02 6.934145e+00 1.762082e+01 -3.747208e-01 3.787537e-02 1.762484e+01 > Electronic dipole moment: 29 6.933338e+00 -1.476764e-01 1.480837e-02 6.934927e+00 1.762279e+01 -3.753562e-01 3.763914e-02 1.762683e+01 > Electronic dipole moment: 30 7.094310e+00 -2.025563e-01 -4.416246e-03 7.097203e+00 1.803194e+01 -5.148469e-01 -1.122498e-02 1.803929e+01 > Electronic dipole moment: 31 6.235763e+00 -1.409037e-01 9.042364e-03 6.237361e+00 1.584973e+01 -3.581415e-01 2.298340e-02 1.585379e+01 > Electronic dipole moment: 32 6.245644e+00 -1.364333e-01 9.811484e-03 6.247142e+00 1.587485e+01 -3.467790e-01 2.493831e-02 1.587865e+01 > Electronic dipole moment: 33 6.327612e+00 -2.462569e-01 -2.675647e-02 6.332459e+00 1.608319e+01 -6.259228e-01 -6.800817e-02 1.609551e+01 > Electronic dipole moment: 34 6.338859e+00 -2.415629e-01 -2.489931e-02 6.343509e+00 1.611178e+01 -6.139916e-01 -6.328775e-02 1.612359e+01 > Electronic dipole moment: 35 6.331361e+00 -3.609662e-01 6.736976e-03 6.341647e+00 1.609272e+01 -9.174848e-01 1.712369e-02 1.611886e+01 > Electronic dipole moment: 36 6.188892e+00 -4.643658e-01 2.774400e-03 6.206289e+00 1.573060e+01 -1.180300e+00 7.051823e-03 1.577482e+01 > Electronic dipole moment: 37 6.262525e+00 1.255259e-01 4.438704e-02 6.263941e+00 1.591776e+01 3.190551e-01 1.128206e-01 1.592135e+01 > Electronic dipole moment: 38 6.259335e+00 1.981400e-01 4.992030e-02 6.262670e+00 1.590965e+01 5.036218e-01 1.268848e-01 1.591812e+01 > Electronic dipole moment: 39 6.811197e+00 -1.394628e-01 1.322539e-02 6.812638e+00 1.731234e+01 -3.544793e-01 3.361561e-02 1.731600e+01 > Electronic dipole moment: 40 6.929972e+00 -1.571869e-01 1.412654e-02 6.931769e+00 1.761424e+01 -3.995293e-01 3.590610e-02 1.761880e+01 > Electronic dipole moment: 41 6.896811e+00 -1.495632e-01 1.232677e-02 6.898443e+00 1.752995e+01 -3.801518e-01 3.133153e-02 1.753410e+01 > Electronic dipole moment: 42 6.672492e+00 -1.250649e-01 6.768642e-03 6.673668e+00 1.695979e+01 -3.178833e-01 1.720418e-02 1.696278e+01 > Electronic dipole moment: 43 7.523303e+00 -1.581946e-01 1.711270e-02 7.524985e+00 1.912233e+01 -4.020906e-01 4.349616e-02 1.912661e+01 > Electronic dipole moment: 44 7.355463e+00 -1.570268e-01 1.571737e-02 7.357156e+00 1.869573e+01 -3.991225e-01 3.994957e-02 1.870003e+01 > Electronic dipole moment: 45 7.352869e+00 -1.446974e-01 1.344752e-02 7.354305e+00 1.868913e+01 -3.677841e-01 3.418018e-02 1.869278e+01 > Electronic dipole moment: 46 6.420601e+00 -1.461250e-01 8.701106e-03 6.422270e+00 1.631954e+01 -3.714127e-01 2.211601e-02 1.632378e+01 > Electronic dipole moment: 47 6.482671e+00 -2.483819e-01 -2.646095e-02 6.487482e+00 1.647731e+01 -6.313240e-01 -6.725703e-02 1.648954e+01 > Electronic dipole moment: 48 6.338205e+00 -4.847007e-01 8.975221e-04 6.356712e+00 1.611011e+01 -1.231987e+00 2.281274e-03 1.615715e+01 > Electronic dipole moment: 49 6.400555e+00 2.360254e-01 5.262777e-02 6.405122e+00 1.626859e+01 5.999169e-01 1.337665e-01 1.628020e+01 < Transition dipole moment: 0 -> 1 1.814050e-02 2.211432e-02 6.018700e-01 6.025493e-01 4.610855e-02 5.620901e-02 1.529801e+00 1.531528e+00 < Transition dipole moment: 0 -> 2 7.621749e-02 6.020588e-01 -1.900147e-02 6.071614e-01 1.937256e-01 1.530281e+00 -4.829693e-02 1.543251e+00 < Transition dipole moment: 0 -> 3 -4.754356e-03 -9.743258e-03 1.787192e-03 1.098768e-02 -1.208437e-02 -2.476490e-02 4.542590e-03 2.792789e-02 < Transition dipole moment: 0 -> 4 -1.375375e-03 3.717170e-02 -9.524932e-03 3.839729e-02 -3.495855e-03 9.448107e-02 -2.420997e-02 9.759619e-02 < Transition dipole moment: 0 -> 5 7.523430e-01 -6.432726e-02 -6.710179e-03 7.551178e-01 1.912265e+00 -1.635036e-01 -1.705558e-02 1.919318e+00 < Transition dipole moment: 0 -> 6 7.846475e-02 5.886341e-03 8.835667e-03 7.917976e-02 1.994375e-01 1.496159e-02 2.245803e-02 2.012549e-01 < Transition dipole moment: 0 -> 7 -1.423352e-03 -1.828382e-02 3.347845e-02 3.817238e-02 -3.617801e-03 -4.647284e-02 8.509376e-02 9.702454e-02 < Transition dipole moment: 0 -> 8 -1.209488e-03 -2.895553e-03 1.339332e-03 3.411876e-03 -3.074211e-03 -7.359763e-03 3.404243e-03 8.672125e-03 < Transition dipole moment: 0 -> 9 5.778631e-02 1.544387e-01 8.924794e-03 1.651369e-01 1.468782e-01 3.925440e-01 2.268457e-02 4.197363e-01 < Transition dipole moment: 0 -> 10 -3.622976e-02 -4.508635e-02 -1.154534e-01 1.291312e-01 -9.208687e-02 -1.145981e-01 -2.934533e-01 3.282188e-01 < Transition dipole moment: 0 -> 11 1.217076e-01 5.937013e-01 -5.995826e-02 6.090065e-01 3.093500e-01 1.509038e+00 -1.523987e-01 1.547941e+00 < Transition dipole moment: 0 -> 12 -1.171814e-02 -7.587357e-02 -7.324423e-01 7.364549e-01 -2.978453e-02 -1.928514e-01 -1.861683e+00 1.871882e+00 < Transition dipole moment: 0 -> 13 -6.647005e-01 -5.327113e-02 -3.097616e-02 6.675508e-01 -1.689500e+00 -1.354017e-01 -7.873357e-02 1.696745e+00 < Transition dipole moment: 0 -> 14 2.922893e-01 1.188175e-02 -4.649454e-02 2.962025e-01 7.429253e-01 3.020040e-02 -1.181774e-01 7.528718e-01 < Transition dipole moment: 0 -> 15 3.533526e-02 1.741501e-02 2.361113e-02 4.592764e-02 8.981329e-02 4.426455e-02 6.001351e-02 1.167364e-01 < Transition dipole moment: 0 -> 16 -6.116172e-02 3.400118e-02 -9.517405e-03 7.062165e-02 -1.554576e-01 8.642239e-02 -2.419084e-02 1.795024e-01 < Transition dipole moment: 0 -> 17 1.957249e-01 -1.130866e-02 3.421416e-03 1.960812e-01 4.974832e-01 -2.874375e-02 8.696374e-03 4.983887e-01 < Transition dipole moment: 0 -> 18 4.999791e-02 -4.399077e-02 -8.872240e-01 8.897198e-01 1.270820e-01 -1.118134e-01 -2.255099e+00 2.261443e+00 < Transition dipole moment: 0 -> 19 1.371723e-01 1.079236e-02 -4.391260e-02 1.444334e-01 3.486572e-01 2.743144e-02 -1.116147e-01 3.671133e-01 < Transition dipole moment: 0 -> 20 1.830260e-01 -9.593072e-01 6.575080e-02 9.788218e-01 4.652059e-01 -2.438316e+00 1.671219e-01 2.487917e+00 < Transition dipole moment: 0 -> 21 -1.222343e-02 8.170106e-03 4.655110e-03 1.542183e-02 -3.106886e-02 2.076634e-02 1.183211e-02 3.919840e-02 < Transition dipole moment: 0 -> 22 -3.554929e-02 7.065377e-04 7.567383e-03 3.635267e-02 -9.035731e-02 1.795840e-03 1.923437e-02 9.239930e-02 < Transition dipole moment: 0 -> 23 5.449548e-03 -5.841266e-02 8.632316e-01 8.652228e-01 1.385137e-02 -1.484702e-01 2.194116e+00 2.199177e+00 < Transition dipole moment: 0 -> 24 4.269056e-02 8.151044e-01 9.212950e-02 8.214046e-01 1.085086e-01 2.071789e+00 2.341699e-01 2.087803e+00 < Transition dipole moment: 0 -> 25 8.054323e-01 2.012494e-01 3.030214e-03 8.301997e-01 2.047205e+00 5.115250e-01 7.702038e-03 2.110158e+00 < Transition dipole moment: 0 -> 26 -1.939686e-02 7.013960e-02 -1.368610e-01 1.550056e-01 -4.930190e-02 1.782771e-01 -3.478662e-01 3.939851e-01 < Transition dipole moment: 0 -> 27 2.262504e-02 -8.765246e-02 1.334843e-01 1.612852e-01 5.750713e-02 -2.227904e-01 3.392834e-01 4.099461e-01 < Transition dipole moment: 0 -> 28 -9.324696e-02 3.072096e-01 4.080266e-01 5.191902e-01 -2.370102e-01 7.808491e-01 1.037100e+00 1.319650e+00 < Transition dipole moment: 0 -> 29 2.134993e-02 -7.786983e-02 6.861420e-01 6.908765e-01 5.426613e-02 -1.979254e-01 1.743999e+00 1.756033e+00 < Transition dipole moment: 0 -> 30 1.676284e-01 -7.771726e-01 8.145870e-02 7.992071e-01 4.260689e-01 -1.975376e+00 2.070474e-01 2.031382e+00 < Transition dipole moment: 0 -> 31 -8.925838e-03 -4.518775e-02 -2.195806e-01 2.243597e-01 -2.268722e-02 -1.148558e-01 -5.581184e-01 5.702655e-01 < Transition dipole moment: 0 -> 32 7.487273e-02 -1.872042e-02 -1.162027e-02 7.804748e-02 1.903075e-01 -4.758257e-02 -2.953578e-02 1.983770e-01 < Transition dipole moment: 0 -> 33 -5.769607e-03 3.317834e-03 2.192237e-03 7.007303e-03 -1.466488e-02 8.433094e-03 5.572112e-03 1.781079e-02 < Transition dipole moment: 0 -> 34 -8.755471e-04 2.408805e-03 2.286137e-03 3.434435e-03 -2.225419e-03 6.122572e-03 5.810783e-03 8.729466e-03 < Transition dipole moment: 0 -> 35 9.974883e-01 -1.818718e-02 -4.626334e-03 9.976649e-01 2.535363e+00 -4.622721e-02 -1.175897e-02 2.535812e+00 < Transition dipole moment: 0 -> 36 -8.521782e-03 -5.881805e-03 -3.484539e-03 1.092513e-02 -2.166021e-02 -1.495006e-02 -8.856817e-03 2.776891e-02 < Transition dipole moment: 0 -> 37 1.723486e-01 3.053574e-02 7.025079e-03 1.751737e-01 4.380664e-01 7.761412e-02 1.785597e-02 4.452471e-01 < Transition dipole moment: 0 -> 38 -1.364406e-02 2.122092e-02 2.278889e-01 2.292811e-01 -3.467975e-02 5.393820e-02 5.792359e-01 5.827746e-01 < Transition dipole moment: 0 -> 39 6.472150e-03 1.608501e-02 -2.077837e-01 2.085058e-01 1.645057e-02 4.088403e-02 -5.281335e-01 5.299690e-01 < Transition dipole moment: 0 -> 40 1.134856e-02 -5.709786e-02 -2.722275e-02 6.426534e-02 2.884517e-02 -1.451283e-01 -6.919335e-02 1.633462e-01 < Transition dipole moment: 0 -> 41 -3.801337e-02 3.285730e-01 -1.420824e-02 3.310696e-01 -9.662038e-02 8.351494e-01 -3.611376e-02 8.414953e-01 < Transition dipole moment: 0 -> 42 6.198602e-02 5.629137e-03 3.521581e-03 6.234064e-02 1.575528e-01 1.430784e-02 8.950967e-03 1.584541e-01 < Transition dipole moment: 0 -> 43 7.483410e-01 4.838337e-03 3.686991e-03 7.483657e-01 1.902094e+00 1.229783e-02 9.371399e-03 1.902156e+00 < Transition dipole moment: 0 -> 44 5.914950e-02 3.722374e-03 1.107706e-03 5.927686e-02 1.503431e-01 9.461333e-03 2.815509e-03 1.506668e-01 < Transition dipole moment: 0 -> 45 8.873084e-03 -2.167754e-03 -1.516950e-02 1.770719e-02 2.255313e-02 -5.509883e-03 -3.855702e-02 4.500719e-02 < Transition dipole moment: 0 -> 46 7.641547e-03 -1.582591e-03 -6.048087e-02 6.098224e-02 1.942288e-02 -4.022545e-03 -1.537271e-01 1.550014e-01 < Transition dipole moment: 0 -> 47 3.834632e-03 7.106334e-03 2.064689e-02 2.216976e-02 9.746664e-03 1.806250e-02 5.247916e-02 5.634992e-02 < Transition dipole moment: 0 -> 48 1.938187e-02 -6.057373e-02 7.792808e-04 6.360378e-02 4.926380e-02 -1.539631e-01 1.980735e-03 1.616647e-01 < Transition dipole moment: 0 -> 49 9.902882e-02 9.995041e-03 3.083132e-03 9.957969e-02 2.517062e-01 2.540487e-02 7.836542e-03 2.531064e-01 > Transition dipole moment: 0 -> 1 -1.077070e-03 3.812321e-04 7.032135e-03 7.124349e-03 -2.737638e-03 9.689955e-04 1.787391e-02 1.810829e-02 > Transition dipole moment: 0 -> 2 2.469779e-06 1.028338e-05 2.125946e-04 2.128575e-04 6.277553e-06 2.613776e-05 5.403616e-04 5.410298e-04 > Transition dipole moment: 0 -> 3 -3.053177e-02 -4.694410e-03 6.152195e-03 3.149724e-02 -7.760403e-02 -1.193200e-02 1.563732e-02 8.005801e-02 > Transition dipole moment: 0 -> 4 -1.356662e-01 4.641565e-03 1.915567e-03 1.357591e-01 -3.448292e-01 1.179768e-02 4.868886e-03 3.450653e-01 > Transition dipole moment: 0 -> 5 -2.162948e-03 1.948434e-04 2.865492e-04 2.190529e-03 -5.497666e-03 4.952427e-04 7.283355e-04 5.567770e-03 > Transition dipole moment: 0 -> 6 -7.765530e-03 -1.254082e-02 -1.692010e-01 1.698428e-01 -1.973801e-02 -3.187560e-02 -4.300662e-01 4.316973e-01 > Transition dipole moment: 0 -> 7 -4.737460e-02 8.852719e-03 -4.146623e-03 4.837270e-02 -1.204142e-01 2.250137e-02 -1.053967e-02 1.229512e-01 > Transition dipole moment: 0 -> 8 1.511795e-04 2.629413e-03 8.255587e-03 8.665529e-03 3.842601e-04 6.683303e-03 2.098361e-02 2.202558e-02 > Transition dipole moment: 0 -> 9 -1.128908e-02 2.313150e-02 4.643135e-01 4.650264e-01 -2.869398e-02 5.879442e-02 1.180168e+00 1.181980e+00 > Transition dipole moment: 0 -> 10 2.864274e-03 2.099805e-02 2.550754e-02 3.316258e-02 7.280260e-03 5.337172e-02 6.483371e-02 8.429088e-02 > Transition dipole moment: 0 -> 11 1.214073e-02 1.374935e-02 6.006894e-04 1.835219e-02 3.085867e-02 3.494736e-02 1.526800e-03 4.664661e-02 > Transition dipole moment: 0 -> 12 -4.236499e-03 -4.921397e-02 1.572701e-01 1.648449e-01 -1.076811e-02 -1.250894e-01 3.997408e-01 4.189941e-01 > Transition dipole moment: 0 -> 13 6.501234e-02 1.889261e-01 1.030123e-01 2.247915e-01 1.652449e-01 4.802025e-01 2.618312e-01 5.713632e-01 > Transition dipole moment: 0 -> 14 -7.322160e-03 -1.536382e-01 3.469437e-01 3.795105e-01 -1.861108e-02 -3.905094e-01 8.818431e-01 9.646197e-01 > Transition dipole moment: 0 -> 15 6.675984e-04 -1.914657e-03 -3.827996e-04 2.063524e-03 1.696866e-03 -4.866573e-03 -9.729797e-04 5.244957e-03 > Transition dipole moment: 0 -> 16 7.112541e-04 -1.558998e-03 8.271022e-02 8.272797e-02 1.807828e-03 -3.962579e-03 2.102285e-01 2.102736e-01 > Transition dipole moment: 0 -> 17 9.488017e-02 -6.560346e-03 -1.164968e-03 9.511384e-02 2.411614e-01 -1.667474e-02 -2.961053e-03 2.417553e-01 > Transition dipole moment: 0 -> 18 5.539025e-01 -1.623526e-02 1.292289e-04 5.541404e-01 1.407880e+00 -4.126593e-02 3.284672e-04 1.408485e+00 > Transition dipole moment: 0 -> 19 -4.396134e-04 -1.420893e-03 4.403838e-03 4.648224e-03 -1.117386e-03 -3.611551e-03 1.119344e-02 1.181461e-02 > Transition dipole moment: 0 -> 20 -4.614888e-03 4.907799e-03 1.044537e-03 6.817239e-03 -1.172988e-02 1.247438e-02 2.654948e-03 1.732770e-02 > Transition dipole moment: 0 -> 21 -5.476240e-03 1.616061e-02 1.754332e-01 1.762611e-01 -1.391922e-02 4.107619e-02 4.459069e-01 4.480111e-01 > Transition dipole moment: 0 -> 22 -1.909874e-03 1.836492e-03 -2.088732e-04 2.657809e-03 -4.854417e-03 4.667899e-03 -5.309028e-04 6.755479e-03 > Transition dipole moment: 0 -> 23 2.904065e-04 -4.558609e-04 1.278966e-03 1.388488e-03 7.381399e-04 -1.158683e-03 3.250808e-03 3.529185e-03 > Transition dipole moment: 0 -> 24 -8.779237e-04 2.337690e-03 2.481857e-03 3.520676e-03 -2.231460e-03 5.941815e-03 6.308253e-03 8.948667e-03 > Transition dipole moment: 0 -> 25 -3.453144e-03 2.019750e-02 -3.382600e-03 2.076789e-02 -8.777018e-03 5.133694e-02 -8.597714e-03 5.278672e-02 > Transition dipole moment: 0 -> 26 -5.432627e-03 1.916400e-01 -1.466693e-02 1.922772e-01 -1.380836e-02 4.871004e-01 -3.727962e-02 4.887200e-01 > Transition dipole moment: 0 -> 27 6.975410e-02 -5.156487e-03 6.922851e-05 6.994447e-02 1.772973e-01 -1.310649e-02 1.759614e-04 1.777811e-01 > Transition dipole moment: 0 -> 28 -9.354153e-04 -2.614441e-05 3.529019e-03 3.650981e-03 -2.377589e-03 -6.645247e-05 8.969874e-03 9.279870e-03 > Transition dipole moment: 0 -> 29 1.070638e-03 6.663606e-04 3.526050e-03 3.744774e-03 2.721290e-03 1.693720e-03 8.962328e-03 9.518268e-03 > Transition dipole moment: 0 -> 30 4.424993e-02 -1.517736e-02 5.099231e-03 4.705753e-02 1.124721e-01 -3.857702e-02 1.296095e-02 1.196083e-01 > Transition dipole moment: 0 -> 31 -9.229369e-04 6.762046e-03 -2.454282e-02 2.547404e-02 -2.345872e-03 1.718741e-02 -6.238163e-02 6.474857e-02 > Transition dipole moment: 0 -> 32 -1.771487e-02 -2.365960e-02 -7.223570e-03 3.042652e-02 -4.502671e-02 -6.013673e-02 -1.836049e-02 7.733653e-02 > Transition dipole moment: 0 -> 33 1.170774e-03 -1.126516e-02 5.435789e-02 5.552526e-02 2.975811e-03 -2.863319e-02 1.381640e-01 1.411312e-01 > Transition dipole moment: 0 -> 34 2.255524e-02 5.005325e-02 1.506652e-02 5.693037e-02 5.732972e-02 1.272227e-01 3.829528e-02 1.447026e-01 > Transition dipole moment: 0 -> 35 6.242468e-02 1.087139e-02 -8.223167e-03 6.389560e-02 1.586677e-01 2.763232e-02 -2.090121e-02 1.624065e-01 > Transition dipole moment: 0 -> 36 9.697395e-03 -1.087432e-02 3.263823e-02 3.574275e-02 2.464832e-02 -2.763977e-02 8.295812e-02 9.084903e-02 > Transition dipole moment: 0 -> 37 -2.566501e-02 3.764235e-02 2.141093e-02 5.033952e-02 -6.523396e-02 9.567734e-02 5.442116e-02 1.279503e-01 > Transition dipole moment: 0 -> 38 1.969527e-02 -3.140030e-02 1.567191e-02 4.024291e-02 5.006040e-02 -7.981163e-02 3.983403e-02 1.022873e-01 > Transition dipole moment: 0 -> 39 9.648616e-02 -2.787609e-03 3.309712e-03 9.658315e-02 2.452434e-01 -7.085398e-03 8.412450e-03 2.454899e-01 > Transition dipole moment: 0 -> 40 -2.107345e-02 2.852702e-03 2.175116e-02 3.041942e-02 -5.356337e-02 7.250846e-03 5.528594e-02 7.731846e-02 > Transition dipole moment: 0 -> 41 7.952223e-02 -2.061286e-02 -2.621619e-03 8.219214e-02 2.021254e-01 -5.239267e-02 -6.663493e-03 2.089116e-01 > Transition dipole moment: 0 -> 42 2.201735e-01 -1.869439e-02 -2.076192e-03 2.209755e-01 5.596254e-01 -4.751641e-02 -5.277154e-03 5.616638e-01 > Transition dipole moment: 0 -> 43 -4.367475e-02 2.854615e-03 9.494814e-04 4.377824e-02 -1.110102e-01 7.255710e-03 2.413342e-03 1.112732e-01 > Transition dipole moment: 0 -> 44 -1.391725e-03 3.118594e-03 7.318562e-02 7.326525e-02 -3.537413e-03 7.926676e-03 1.860193e-01 1.862217e-01 > Transition dipole moment: 0 -> 45 -9.656598e-03 8.792484e-02 3.157249e-03 8.850986e-02 -2.454463e-02 2.234827e-01 8.024929e-03 2.249697e-01 > Transition dipole moment: 0 -> 46 2.635831e-01 -2.961492e-03 1.765364e-03 2.636057e-01 6.699616e-01 -7.527362e-03 4.487108e-03 6.700189e-01 > Transition dipole moment: 0 -> 47 -6.079669e-02 -4.466810e-03 1.892767e-03 6.098994e-02 -1.545298e-01 -1.135350e-02 4.810934e-03 1.550210e-01 > Transition dipole moment: 0 -> 48 7.178048e-03 -1.649578e-03 -3.422288e-02 3.500644e-02 1.824478e-02 -4.192811e-03 -8.698590e-02 8.897752e-02 > Transition dipole moment: 0 -> 49 1.590115e-02 -3.488209e-02 2.207944e-03 3.839899e-02 4.041671e-02 -8.866146e-02 5.612035e-03 9.760051e-02 < Core kinetic: 1.238119e-02 3.369120e-01 < Core repulsion: 2.668799e+01 7.262230e+02 > Core kinetic: 3.951928e-02 1.075383e+00 > Core repulsion: 2.666814e+01 7.256829e+02 < (inc. core rep.): -4.925352e+00 -1.340267e+02 < Total: -4.912971e+00 -1.336898e+02 < Error: 6.199915e-06 1.687096e-04 > (inc. core rep.): 1.270573e+01 3.457432e+02 > Total: 1.274525e+01 3.468186e+02 > Error: 1.404046e-03 3.820633e-02 < Atom coordinates: 0 C -3.895572e-04 3.780928e-02 -2.584027e-06 -2.061448e-04 2.000781e-02 -1.367408e-06 < Atom coordinates: 1 C 2.823263e+00 -2.837538e-02 3.775395e-03 1.494006e+00 -1.501561e-02 1.997853e-03 < Atom coordinates: 2 H -6.629275e-01 1.970189e+00 1.881242e-03 -3.508061e-01 1.042579e+00 9.955102e-04 < Atom coordinates: 3 H -6.970104e-01 -9.849384e-01 -1.740626e+00 -3.688420e-01 -5.212069e-01 -9.210994e-01 < Atom coordinates: 4 H -7.006684e-01 -9.855730e-01 1.705899e+00 -3.707777e-01 -5.215428e-01 9.027231e-01 < Atom coordinates: 5 H 3.501050e+00 9.840639e-01 -1.704243e+00 1.852676e+00 5.207442e-01 -9.018463e-01 < Atom coordinates: 6 H 3.459615e+00 9.916327e-01 1.721853e+00 1.830749e+00 5.247494e-01 9.111654e-01 < Atom coordinates: 7 H 3.516403e+00 -1.968206e+00 6.820706e-06 1.860800e+00 -1.041530e+00 3.609362e-06 > Atom coordinates: 0 C -4.537350e-04 3.777940e-02 -9.260299e-06 -2.401062e-04 1.999200e-02 -4.900339e-06 > Atom coordinates: 1 C 2.823361e+00 -2.835998e-02 3.779260e-03 1.494058e+00 -1.500746e-02 1.999898e-03 > Atom coordinates: 2 H -6.640229e-01 1.972183e+00 1.903922e-03 -3.513858e-01 1.043634e+00 1.007512e-03 > Atom coordinates: 3 H -6.980655e-01 -9.857700e-01 -1.742375e+00 -3.694003e-01 -5.216470e-01 -9.220253e-01 > Atom coordinates: 4 H -7.017336e-01 -9.864088e-01 1.707667e+00 -3.713414e-01 -5.219850e-01 9.036584e-01 > Atom coordinates: 5 H 3.501980e+00 9.852447e-01 -1.706477e+00 1.853168e+00 5.213690e-01 -9.030288e-01 > Atom coordinates: 6 H 3.460512e+00 9.928272e-01 1.724094e+00 1.831224e+00 5.253815e-01 9.123511e-01 > Atom coordinates: 7 H 3.517378e+00 -1.970736e+00 -6.154393e-06 1.861316e+00 -1.042869e+00 -3.256764e-06 < Center of Mass: 1.409688e+00 4.008516e-03 9.965592e-04 7.459748e-01 2.121215e-03 5.273564e-04 > Center of Mass: 1.409688e+00 4.008518e-03 9.965596e-04 7.459748e-01 2.121217e-03 5.273566e-04 < Atom momenta: 0 C -4.951458e-02 1.881589e-03 -3.265392e-04 -4.125737e+00 1.567809e-01 -2.720845e-02 < Atom momenta: 1 C 4.952218e-02 -3.749528e-03 -5.155529e-04 4.126371e+00 -3.124245e-01 -4.295777e-02 < Atom momenta: 2 H -1.622587e-02 2.976113e-02 -9.054843e-05 -1.352000e+00 2.479807e+00 -7.544829e-03 < Atom momenta: 3 H -1.493705e-02 -1.422856e-02 -2.212574e-02 -1.244610e+00 -1.185576e+00 -1.843599e+00 < Atom momenta: 4 H -1.565603e-02 -1.494937e-02 2.260251e-02 -1.304518e+00 -1.245637e+00 1.883325e+00 < Atom momenta: 5 H 1.561317e-02 1.497742e-02 -2.306918e-02 1.300947e+00 1.247974e+00 -1.922209e+00 < Atom momenta: 6 H 1.508537e-02 1.508262e-02 2.345220e-02 1.256969e+00 1.256740e+00 1.954124e+00 < Atom momenta: 7 H 1.611280e-02 -2.877531e-02 7.284897e-05 1.342578e+00 -2.397665e+00 6.070045e-03 > Atom momenta: 0 C -5.767180e-02 -1.916472e-03 -1.174841e-03 -4.805427e+00 -1.596875e-01 -9.789207e-02 > Atom momenta: 1 C 6.209737e-02 -1.792619e-03 -2.405785e-05 5.174182e+00 -1.493676e-01 -2.004589e-03 > Atom momenta: 2 H -2.789436e-02 5.099998e-02 1.513493e-04 -2.324261e+00 4.249507e+00 1.261098e-02 > Atom momenta: 3 H -2.617546e-02 -2.308232e-02 -4.075997e-02 -2.181035e+00 -1.923304e+00 -3.396271e+00 > Atom momenta: 4 H -2.700221e-02 -2.384696e-02 4.142468e-02 -2.249923e+00 -1.987017e+00 3.451657e+00 > Atom momenta: 5 H 2.552403e-02 2.754898e-02 -4.686216e-02 2.126756e+00 2.295482e+00 -3.904728e+00 > Atom momenta: 6 H 2.463315e-02 2.780016e-02 4.731050e-02 2.052525e+00 2.316411e+00 3.942085e+00 > Atom momenta: 7 H 2.648928e-02 -5.571074e-02 -6.550167e-05 2.207184e+00 -4.642024e+00 -5.457840e-03 < Energy of MO: 0 occ -1.388260e+00 -3.777679e+01 < Energy of MO: 1 occ -9.514320e-01 -2.588999e+01 < Energy of MO: 2 occ -6.899050e-01 -1.877342e+01 < Energy of MO: 3 occ -6.829603e-01 -1.858444e+01 < Energy of MO: 4 occ -5.645104e-01 -1.536123e+01 < Energy of MO: 5 occ -4.971012e-01 -1.352692e+01 < Energy of MO: 6 occ -4.887407e-01 -1.329942e+01 < Energy of MO: 7 unocc 1.390462e-01 3.783670e+00 < Energy of MO: 8 unocc 1.638356e-01 4.458229e+00 < Energy of MO: 9 unocc 2.504497e-01 6.815137e+00 < Energy of MO: 10 unocc 2.556207e-01 6.955850e+00 < Energy of MO: 11 unocc 2.608605e-01 7.098432e+00 < Energy of MO: 12 unocc 2.628710e-01 7.153141e+00 < Energy of MO: 13 unocc 3.416200e-01 9.296027e+00 > Energy of MO: 0 occ -3.397477e+00 -9.245079e+01 > Energy of MO: 1 occ -2.913132e+00 -7.927099e+01 > Energy of MO: 2 occ -2.783910e+00 -7.575464e+01 > Energy of MO: 3 occ -2.779491e+00 -7.563441e+01 > Energy of MO: 4 occ -2.557143e+00 -6.958397e+01 > Energy of MO: 5 occ -2.291400e+00 -6.235267e+01 > Energy of MO: 6 occ -2.284728e+00 -6.217111e+01 > Energy of MO: 7 unocc -2.086175e+00 -5.676818e+01 > Energy of MO: 8 unocc -1.992264e+00 -5.421270e+01 > Energy of MO: 9 unocc -1.991427e+00 -5.418993e+01 > Energy of MO: 10 unocc -1.816693e+00 -4.943514e+01 > Energy of MO: 11 unocc -1.660903e+00 -4.519583e+01 > Energy of MO: 12 unocc -1.641988e+00 -4.468112e+01 > Energy of MO: 13 unocc -1.631873e+00 -4.440589e+01 < Electronic energy(SCF): -5.367537e+00 -1.460593e+02 > Electronic energy(SCF): 1.251494e+01 3.405516e+02 < Core repulsion energy: 2.665645e+01 7.253647e+02 > Core repulsion energy: 2.661203e+01 7.241559e+02 < Total Dipole moment(SCF): 1.297316e-01 -2.682998e-02 -9.123509e-03 1.327907e-01 3.297449e-01 -6.819502e-02 -2.318965e-02 3.375204e-01 > Total Dipole moment(SCF): 6.910791e+00 -1.581076e-01 9.766978e-04 6.912599e+00 1.756548e+01 -4.018696e-01 2.482519e-03 1.757008e+01 < Electronic Dipole moment(SCF): 1.574196e-01 -1.575642e-02 4.902767e-03 1.582821e-01 4.001207e-01 -4.004884e-02 1.246159e-02 4.023130e-01 > Electronic Dipole moment(SCF): 6.939098e+00 -1.472922e-01 1.495293e-02 6.940677e+00 1.763743e+01 -3.743795e-01 3.800657e-02 1.764145e+01 < Core Dipole moment: -2.768797e-02 -1.107356e-02 -1.402628e-02 3.295427e-02 -7.037582e-02 -2.814618e-02 -3.565125e-02 8.376142e-02 > Core Dipole moment: -2.830721e-02 -1.081540e-02 -1.397623e-02 3.337074e-02 -7.194978e-02 -2.749001e-02 -3.552405e-02 8.481998e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -5.104304e-02 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -5.212127e-02 < Mulliken charge(SCF): 0 2 H 1.000000e+00 2.307028e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 1.200856e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 1.466790e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 1.558508e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 1.578552e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 2.204697e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -5.404633e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.796471e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Excitation energies: 1 4.267948e-01 1.161377e+01 9.851712e-01 (6 -> 7) < Excitation energies: 2 4.346335e-01 1.182707e+01 9.850069e-01 (5 -> 7) < Excitation energies: 3 4.492764e-01 1.222553e+01 9.815557e-01 (6 -> 8) < Excitation energies: 4 4.559063e-01 1.240594e+01 9.781682e-01 (5 -> 8) < Excitation energies: 5 4.979024e-01 1.354872e+01 9.919694e-01 (4 -> 7) < Excitation energies: 6 5.083385e-01 1.383271e+01 9.553376e-01 (4 -> 8) < Excitation energies: 7 5.158955e-01 1.403834e+01 6.834998e-01 (6 -> 12) < Excitation energies: 8 5.198959e-01 1.414720e+01 -7.048546e-01 (6 -> 11) < Excitation energies: 9 5.341821e-01 1.453595e+01 -6.390271e-01 (6 -> 9) < Excitation energies: 10 5.365096e-01 1.459929e+01 6.655088e-01 (6 -> 12) < Excitation energies: 11 5.389510e-01 1.466572e+01 -6.353944e-01 (6 -> 10) < Excitation energies: 12 5.459384e-01 1.485586e+01 6.364101e-01 (6 -> 11) < Excitation energies: 13 5.722754e-01 1.557253e+01 6.522356e-01 (5 -> 11) < Excitation energies: 14 5.743486e-01 1.562894e+01 8.646953e-01 (4 -> 9) < Excitation energies: 15 5.783564e-01 1.573801e+01 8.787439e-01 (4 -> 10) < Excitation energies: 16 5.843360e-01 1.590072e+01 -6.581709e-01 (4 -> 11) < Excitation energies: 17 5.848342e-01 1.591428e+01 6.733211e-01 (4 -> 12) < Excitation energies: 18 6.006240e-01 1.634394e+01 7.906372e-01 (6 -> 13) < Excitation energies: 19 6.048903e-01 1.646004e+01 6.450263e-01 (5 -> 12) < Excitation energies: 20 6.141303e-01 1.671147e+01 7.692918e-01 (5 -> 13) < Excitation energies: 21 6.185167e-01 1.683083e+01 9.855109e-01 (3 -> 7) < Excitation energies: 22 6.253679e-01 1.701726e+01 9.843477e-01 (2 -> 7) < Excitation energies: 23 6.520357e-01 1.774294e+01 9.472539e-01 (3 -> 8) < Excitation energies: 24 6.580343e-01 1.790617e+01 9.451257e-01 (2 -> 8) < Excitation energies: 25 7.056114e-01 1.920082e+01 6.926559e-01 (4 -> 13) < Excitation energies: 26 7.227109e-01 1.966612e+01 -6.717381e-01 (2 -> 9) < Excitation energies: 27 7.266506e-01 1.977333e+01 -6.964205e-01 (3 -> 11) < Excitation energies: 28 7.356018e-01 2.001690e+01 5.916996e-01 (3 -> 9) < Excitation energies: 29 7.363964e-01 2.003853e+01 7.414991e-01 (3 -> 12) < Excitation energies: 30 7.373811e-01 2.006532e+01 5.997760e-01 (2 -> 12) < Excitation energies: 31 7.388228e-01 2.010455e+01 6.687605e-01 (3 -> 11) < Excitation energies: 32 7.833194e-01 2.131538e+01 6.344181e-01 (2 -> 11) < Excitation energies: 33 7.856034e-01 2.137753e+01 9.813372e-01 (3 -> 13) < Excitation energies: 34 7.942977e-01 2.161411e+01 9.436305e-01 (2 -> 13) < Excitation energies: 35 8.232499e-01 2.240195e+01 5.778244e-01 (4 -> 13) < Excitation energies: 36 9.064175e-01 2.466507e+01 9.118480e-01 (1 -> 7) < Excitation energies: 37 9.597132e-01 2.611533e+01 8.880868e-01 (1 -> 8) < Excitation energies: 38 1.001566e+00 2.725422e+01 9.951632e-01 (1 -> 9) < Excitation energies: 39 1.006726e+00 2.739462e+01 9.949137e-01 (1 -> 10) < Excitation energies: 40 1.012414e+00 2.754940e+01 9.882409e-01 (1 -> 11) < Excitation energies: 41 1.014685e+00 2.761119e+01 9.876014e-01 (1 -> 12) < Excitation energies: 42 1.086518e+00 2.956589e+01 9.741672e-01 (1 -> 13) < Excitation energies: 43 1.349333e+00 3.671751e+01 9.743649e-01 (0 -> 7) < Excitation energies: 44 1.355244e+00 3.687836e+01 9.930804e-01 (0 -> 8) < Excitation energies: 45 1.434022e+00 3.902205e+01 9.074789e-01 (0 -> 9) < Excitation energies: 46 1.441692e+00 3.923076e+01 8.955464e-01 (0 -> 10) < Excitation energies: 47 1.444532e+00 3.930803e+01 8.822367e-01 (0 -> 12) < Excitation energies: 48 1.448864e+00 3.942592e+01 8.966898e-01 (0 -> 11) < Excitation energies: 49 1.549840e+00 4.217363e+01 9.839500e-01 (0 -> 13) > Excitation energies: 1 1.399530e-01 3.808346e+00 9.664333e-01 (6 -> 7) > Excitation energies: 2 1.475099e-01 4.013980e+00 2.921489e-02 (6 -> 7) > Excitation energies: 3 2.643266e-01 7.192749e+00 9.965302e-01 (6 -> 9) > Excitation energies: 4 2.668099e-01 7.260326e+00 9.379959e-01 (6 -> 8) > Excitation energies: 5 2.718823e-01 7.398352e+00 1.919698e-02 (6 -> 8) > Excitation energies: 6 2.747509e-01 7.476413e+00 9.606600e-01 (6 -> 10) > Excitation energies: 7 2.753714e-01 7.493297e+00 3.405993e-01 (6 -> 8) > Excitation energies: 8 2.834423e-01 7.712920e+00 2.252557e-01 (5 -> 7) > Excitation energies: 9 4.169126e-01 1.134486e+01 9.795122e-01 (6 -> 11) > Excitation energies: 10 4.260127e-01 1.159249e+01 -1.060770e-01 (5 -> 7) > Excitation energies: 11 4.419714e-01 1.202675e+01 -5.450064e-02 (6 -> 12) > Excitation energies: 12 4.446358e-01 1.209925e+01 7.581472e-01 (6 -> 13) > Excitation energies: 13 4.521747e-01 1.230440e+01 7.121579e-01 (6 -> 12) > Excitation energies: 14 4.525339e-01 1.231417e+01 7.502035e-01 (5 -> 12) > Excitation energies: 15 5.471800e-01 1.488964e+01 1.063712e-02 (5 -> 13) > Excitation energies: 16 5.473345e-01 1.489385e+01 9.652615e-01 (4 -> 8) > Excitation energies: 17 5.861748e-01 1.595075e+01 4.273678e-01 (5 -> 13) > Excitation energies: 18 6.205089e-01 1.688504e+01 -6.295213e-01 (4 -> 10) > Excitation energies: 19 6.923526e-01 1.884002e+01 1.504659e-02 (6 -> 11) > Excitation energies: 20 6.967566e-01 1.895986e+01 1.508772e-02 (5 -> 11) > Excitation energies: 21 7.841460e-01 2.133787e+01 9.831259e-01 (4 -> 12) > Excitation energies: 22 7.866132e-01 2.140501e+01 9.097162e-03 (4 -> 11) > Excitation energies: 23 7.874186e-01 2.142692e+01 7.717089e-03 (6 -> 9) > Excitation energies: 24 7.910260e-01 2.152509e+01 1.538564e-02 (4 -> 13) > Excitation energies: 25 7.917976e-01 2.154608e+01 2.969138e-01 (4 -> 13) > Excitation energies: 26 7.921253e-01 2.155500e+01 9.202938e-01 (4 -> 13) > Excitation energies: 27 8.105015e-01 2.205505e+01 -5.973480e-02 (4 -> 10) > Excitation energies: 28 9.114093e-01 2.480091e+01 2.453677e-02 (4 -> 8) > Excitation energies: 29 9.117020e-01 2.480887e+01 5.208843e-02 (4 -> 11) > Excitation energies: 30 9.245266e-01 2.515785e+01 7.040632e-01 (4 -> 11) > Excitation energies: 31 9.593461e-01 2.610534e+01 9.987302e-01 (3 -> 10) > Excitation energies: 32 9.642823e-01 2.623967e+01 9.927082e-01 (2 -> 10) > Excitation energies: 33 1.114908e+00 3.033845e+01 9.987878e-01 (3 -> 11) > Excitation energies: 34 1.118883e+00 3.044661e+01 9.831827e-01 (2 -> 11) > Excitation energies: 35 1.127242e+00 3.067407e+01 8.343719e-01 (3 -> 12) > Excitation energies: 36 1.137879e+00 3.096352e+01 9.568490e-01 (2 -> 12) > Excitation energies: 37 1.142737e+00 3.109570e+01 7.595932e-01 (3 -> 13) > Excitation energies: 38 1.145338e+00 3.116648e+01 7.320328e-01 (2 -> 13) > Excitation energies: 39 1.180879e+00 3.213360e+01 3.897835e-01 (1 -> 10) > Excitation energies: 40 1.212041e+00 3.298159e+01 1.552727e-01 (4 -> 12) > Excitation energies: 41 1.220018e+00 3.319863e+01 -2.838190e-01 (1 -> 11) > Excitation energies: 42 1.233855e+00 3.357517e+01 -5.402018e-01 (1 -> 11) > Excitation energies: 43 1.304337e+00 3.549310e+01 9.974414e-01 (0 -> 7) > Excitation energies: 44 1.400779e+00 3.811744e+01 9.992452e-01 (0 -> 8) > Excitation energies: 45 1.401389e+00 3.813404e+01 9.991988e-01 (0 -> 9) > Excitation energies: 46 1.597642e+00 4.347440e+01 9.745124e-01 (0 -> 10) > Excitation energies: 47 1.715892e+00 4.669218e+01 9.912609e-01 (0 -> 11) > Excitation energies: 48 1.729765e+00 4.706969e+01 9.955192e-01 (0 -> 12) > Excitation energies: 49 1.739837e+00 4.734375e+01 9.950620e-01 (0 -> 13) < Total dipole moment: 0 1.297316e-01 -2.682998e-02 -9.123509e-03 1.327907e-01 3.297449e-01 -6.819502e-02 -2.318965e-02 3.375204e-01 < Total dipole moment: 1 2.280081e-01 -1.869562e-02 2.634025e-03 2.287885e-01 5.795390e-01 -4.751955e-02 6.695024e-03 5.815224e-01 < Total dipole moment: 2 1.426229e-01 -2.954478e-02 -8.988266e-03 1.459280e-01 3.625114e-01 -7.509534e-02 -2.284590e-02 3.709121e-01 < Total dipole moment: 3 2.572382e-01 -1.918213e-02 7.866942e-04 2.579536e-01 6.538345e-01 -4.875613e-02 1.999578e-03 6.556529e-01 < Total dipole moment: 4 1.753477e-01 -2.957614e-02 -1.067027e-02 1.781444e-01 4.456895e-01 -7.517507e-02 -2.712112e-02 4.527979e-01 < Total dipole moment: 5 2.007418e-01 -4.243715e-02 -1.899902e-02 2.060562e-01 5.102348e-01 -1.078645e-01 -4.829071e-02 5.237426e-01 < Total dipole moment: 6 2.203872e-01 -4.062734e-02 -1.926972e-02 2.249276e-01 5.601685e-01 -1.032644e-01 -4.897874e-02 5.717090e-01 < Total dipole moment: 7 -1.666443e-01 -2.147947e-02 -1.227850e-04 1.680229e-01 -4.235676e-01 -5.459537e-02 -3.120883e-04 4.270717e-01 < Total dipole moment: 8 5.354425e-01 -1.339252e-02 6.112678e-03 5.356448e-01 1.360959e+00 -3.404040e-02 1.553688e-02 1.361474e+00 < Total dipole moment: 9 -1.087574e-01 -2.222485e-02 -1.666969e-03 1.110176e-01 -2.764339e-01 -5.648994e-02 -4.237012e-03 2.821786e-01 < Total dipole moment: 10 -2.711358e-02 -3.362534e-04 8.667083e-05 2.711580e-02 -6.891586e-02 -8.546712e-04 2.202953e-04 6.892151e-02 < Total dipole moment: 11 4.784165e-01 -5.226167e-03 -7.222058e-05 4.784451e-01 1.216014e+00 -1.328359e-02 -1.835664e-04 1.216086e+00 < Total dipole moment: 12 4.562458e-01 -1.758746e-02 1.840182e-03 4.565884e-01 1.159661e+00 -4.470288e-02 4.677277e-03 1.160532e+00 < Total dipole moment: 13 2.759052e-01 -5.265972e-02 1.933443e-03 2.808922e-01 7.012811e-01 -1.338477e-01 4.914324e-03 7.139570e-01 < Total dipole moment: 14 -1.677906e-01 -1.125563e-01 -2.871856e-02 2.040768e-01 -4.264813e-01 -2.860895e-01 -7.299532e-02 5.187117e-01 < Total dipole moment: 15 6.889809e-01 5.735393e-02 -2.526637e-02 6.918255e-01 1.751215e+00 1.457792e-01 -6.422072e-02 1.758445e+00 < Total dipole moment: 16 2.652493e-01 -3.457113e-02 5.792600e-03 2.675555e-01 6.741967e-01 -8.787106e-02 1.472332e-02 6.800583e-01 < Total dipole moment: 17 1.598556e-01 -2.866139e-03 4.421340e-03 1.599424e-01 4.063125e-01 -7.285000e-03 1.123793e-02 4.065331e-01 < Total dipole moment: 18 3.412726e-01 -1.168250e-02 -3.897385e-03 3.414947e-01 8.674286e-01 -2.969395e-02 -9.906167e-03 8.679932e-01 < Total dipole moment: 19 -4.376802e-03 1.671192e-02 4.963717e-03 1.797451e-02 -1.112472e-02 4.247746e-02 1.261651e-02 4.568666e-02 < Total dipole moment: 20 3.539284e-01 -3.962153e-02 1.899517e-03 3.561444e-01 8.995965e-01 -1.007079e-01 4.828092e-03 9.052289e-01 < Total dipole moment: 21 -1.301533e-02 -5.530989e-02 -4.621829e-03 5.700828e-02 -3.308168e-02 -1.405837e-01 -1.174752e-02 1.449006e-01 < Total dipole moment: 22 4.015807e-02 -8.087311e-03 -2.439646e-02 4.767874e-02 1.020716e-01 -2.055590e-02 -6.200964e-02 1.211873e-01 < Total dipole moment: 23 4.892800e-02 -5.251748e-02 -5.567915e-03 7.199331e-02 1.243626e-01 -1.334862e-01 -1.415223e-02 1.829888e-01 < Total dipole moment: 24 9.476020e-02 -1.120954e-02 -2.383960e-02 9.835383e-02 2.408565e-01 -2.849182e-02 -6.059424e-02 2.499906e-01 < Total dipole moment: 25 1.166618e-01 -3.354720e-02 -1.422806e-02 1.222204e-01 2.965248e-01 -8.526849e-02 -3.616412e-02 3.106534e-01 < Total dipole moment: 26 -2.894704e-01 -3.760061e-02 -1.785949e-02 2.924481e-01 -7.357605e-01 -9.557124e-02 -4.539432e-02 7.433291e-01 < Total dipole moment: 27 2.652590e-01 -4.085033e-02 -5.740630e-03 2.684474e-01 6.742212e-01 -1.038312e-01 -1.459123e-02 6.823254e-01 < Total dipole moment: 28 -1.519060e-01 -5.261690e-02 -1.225228e-02 1.612268e-01 -3.861065e-01 -1.337388e-01 -3.114219e-02 4.097977e-01 < Total dipole moment: 29 -1.947521e-01 -3.636329e-04 -6.986364e-04 1.947537e-01 -4.950106e-01 -9.242629e-04 -1.775757e-03 4.950146e-01 < Total dipole moment: 30 1.608419e-01 2.596262e-02 -5.879672e-03 1.630299e-01 4.088195e-01 6.599042e-02 -1.494464e-02 4.143808e-01 < Total dipole moment: 31 3.954477e-01 -8.883000e-03 -8.583815e-03 3.956406e-01 1.005128e+00 -2.257834e-02 -2.181789e-02 1.005618e+00 < Total dipole moment: 32 2.111825e-01 -3.741315e-02 -7.475113e-03 2.146012e-01 5.367725e-01 -9.509476e-02 -1.899985e-02 5.454619e-01 < Total dipole moment: 33 1.182008e-01 -4.527661e-02 7.891155e-04 1.265781e-01 3.004365e-01 -1.150817e-01 2.005732e-03 3.217296e-01 < Total dipole moment: 34 1.783495e-01 -2.341068e-03 -1.724441e-02 1.791965e-01 4.533193e-01 -5.950402e-03 -4.383092e-02 4.554722e-01 < Total dipole moment: 35 9.899737e-02 -1.501981e-02 -1.175083e-02 1.008174e-01 2.516263e-01 -3.817655e-02 -2.986763e-02 2.562524e-01 < Total dipole moment: 36 1.389052e-01 -3.906629e-02 -1.349901e-02 1.449243e-01 3.530619e-01 -9.929662e-02 -3.431107e-02 3.683609e-01 < Total dipole moment: 37 1.463454e-01 -3.540203e-02 -1.525803e-02 1.513376e-01 3.719729e-01 -8.998301e-02 -3.878205e-02 3.846619e-01 < Total dipole moment: 38 -4.486135e-01 -1.424247e-01 -3.520287e-02 4.719937e-01 -1.140262e+00 -3.620074e-01 -8.947680e-02 1.199689e+00 < Total dipole moment: 39 7.292673e-01 8.007125e-02 -2.990912e-02 7.342593e-01 1.853613e+00 2.035209e-01 -7.602142e-02 1.866301e+00 < Total dipole moment: 40 4.966261e-01 -8.752928e-02 1.735789e-02 5.045792e-01 1.262298e+00 -2.224773e-01 4.411936e-02 1.282513e+00 < Total dipole moment: 41 -1.908571e-01 3.564443e-02 1.244480e-02 1.945555e-01 -4.851106e-01 9.059912e-02 3.163153e-02 4.945109e-01 < Total dipole moment: 42 2.557841e-01 -2.975677e-02 -9.140618e-03 2.576713e-01 6.501385e-01 -7.563419e-02 -2.323314e-02 6.549354e-01 < Total dipole moment: 43 7.598799e-02 -7.376093e-02 -3.092272e-02 1.103225e-01 1.931423e-01 -1.874816e-01 -7.859772e-02 2.804120e-01 < Total dipole moment: 44 1.091796e-01 -7.547333e-02 -3.285999e-02 1.367340e-01 2.775068e-01 -1.918341e-01 -8.352177e-02 3.475432e-01 < Total dipole moment: 45 -3.007815e-01 -1.395260e-01 -5.096467e-02 3.354615e-01 -7.645105e-01 -3.546399e-01 -1.295393e-01 8.526583e-01 < Total dipole moment: 46 4.535102e-01 7.190834e-03 -4.623638e-02 4.559178e-01 1.152708e+00 1.827728e-02 -1.175212e-01 1.158828e+00 < Total dipole moment: 47 -1.060862e-01 -2.238445e-02 -4.428941e-03 1.085125e-01 -2.696443e-01 -5.689562e-02 -1.125725e-02 2.758113e-01 < Total dipole moment: 48 3.176644e-01 -1.003871e-01 -9.661696e-05 3.331490e-01 8.074225e-01 -2.551585e-01 -2.455759e-04 8.467804e-01 < Total dipole moment: 49 2.034334e-01 -6.439936e-02 -2.564991e-02 2.149194e-01 5.170763e-01 -1.636869e-01 -6.519558e-02 5.462707e-01 > Total dipole moment: 0 6.910791e+00 -1.581076e-01 9.766978e-04 6.912599e+00 1.756548e+01 -4.018696e-01 2.482519e-03 1.757008e+01 > Total dipole moment: 1 8.220513e+00 -1.847936e-01 9.590864e-03 8.222595e+00 2.089446e+01 -4.696985e-01 2.437755e-02 2.089976e+01 > Total dipole moment: 2 6.911988e+00 -1.581320e-01 9.845701e-04 6.913796e+00 1.756852e+01 -4.019315e-01 2.502528e-03 1.757312e+01 > Total dipole moment: 3 8.134304e+00 -1.735358e-01 6.351509e-03 8.136157e+00 2.067534e+01 -4.410841e-01 1.614393e-02 2.068005e+01 > Total dipole moment: 4 7.997735e+00 -1.825592e-01 7.734506e-03 7.999822e+00 2.032822e+01 -4.640193e-01 1.965916e-02 2.033352e+01 > Total dipole moment: 5 6.911553e+00 -1.581217e-01 9.808708e-04 6.913361e+00 1.756742e+01 -4.019055e-01 2.493125e-03 1.757201e+01 > Total dipole moment: 6 7.236035e+00 -1.752737e-01 1.679585e-03 7.238157e+00 1.839217e+01 -4.455013e-01 4.269081e-03 1.839756e+01 > Total dipole moment: 7 7.054778e+00 -1.616044e-01 1.863632e-03 7.056629e+00 1.793146e+01 -4.107575e-01 4.736881e-03 1.793616e+01 > Total dipole moment: 8 6.982522e+00 -1.589329e-01 1.085349e-03 6.984331e+00 1.774781e+01 -4.039673e-01 2.758683e-03 1.775240e+01 > Total dipole moment: 9 7.273009e+00 -2.771623e-01 -3.381641e-02 7.278366e+00 1.848615e+01 -7.044765e-01 -8.595277e-02 1.849977e+01 > Total dipole moment: 10 6.928578e+00 -1.603173e-01 8.932198e-04 6.930433e+00 1.761069e+01 -4.074859e-01 2.270339e-03 1.761541e+01 > Total dipole moment: 11 6.912724e+00 -1.591579e-01 9.669028e-04 6.914556e+00 1.757040e+01 -4.045392e-01 2.457622e-03 1.757505e+01 > Total dipole moment: 12 7.068355e+00 5.423478e-02 2.660458e-02 7.068613e+00 1.796597e+01 1.378511e-01 6.762210e-02 1.796663e+01 > Total dipole moment: 13 7.031834e+00 -3.311281e-01 -4.661403e-04 7.039626e+00 1.787314e+01 -8.416438e-01 -1.184811e-03 1.789295e+01 > Total dipole moment: 14 7.140354e+00 -2.104109e-01 1.152757e-02 7.143463e+00 1.814897e+01 -5.348113e-01 2.930017e-02 1.815687e+01 > Total dipole moment: 15 6.910845e+00 -1.580894e-01 9.804493e-04 6.912653e+00 1.756562e+01 -4.018231e-01 2.492054e-03 1.757022e+01 > Total dipole moment: 16 7.967627e+00 -1.912070e-01 2.223459e-04 7.969921e+00 2.025169e+01 -4.859998e-01 5.651470e-04 2.025752e+01 > Total dipole moment: 17 6.992570e+00 -1.399174e-01 6.811727e-03 6.993973e+00 1.777334e+01 -3.556345e-01 1.731369e-02 1.777691e+01 > Total dipole moment: 18 7.083529e+00 -1.502418e-01 4.390325e-03 7.085123e+00 1.800454e+01 -3.818767e-01 1.115910e-02 1.800859e+01 > Total dipole moment: 19 6.911107e+00 -1.581401e-01 9.689030e-04 6.912916e+00 1.756629e+01 -4.019521e-01 2.462706e-03 1.757088e+01 > Total dipole moment: 20 6.911109e+00 -1.581341e-01 9.662933e-04 6.912918e+00 1.756629e+01 -4.019369e-01 2.456073e-03 1.757089e+01 > Total dipole moment: 21 7.018984e+00 -5.123576e-01 -1.297427e-02 7.037671e+00 1.784048e+01 -1.302283e+00 -3.297732e-02 1.788798e+01 > Total dipole moment: 22 6.910894e+00 -1.581133e-01 9.743778e-04 6.912703e+00 1.756574e+01 -4.018839e-01 2.476622e-03 1.757034e+01 > Total dipole moment: 23 6.910883e+00 -1.581175e-01 9.767885e-04 6.912692e+00 1.756572e+01 -4.018948e-01 2.482749e-03 1.757031e+01 > Total dipole moment: 24 6.910928e+00 -1.580570e-01 9.821520e-04 6.912736e+00 1.756583e+01 -4.017409e-01 2.496382e-03 1.757042e+01 > Total dipole moment: 25 6.927293e+00 -1.268068e-01 3.950523e-03 6.928455e+00 1.760743e+01 -3.223108e-01 1.004123e-02 1.761038e+01 > Total dipole moment: 26 7.064980e+00 1.451072e-01 3.016016e-02 7.066535e+00 1.795739e+01 3.688258e-01 7.665950e-02 1.796134e+01 > Total dipole moment: 27 6.914632e+00 -1.582676e-01 9.203148e-04 6.916443e+00 1.757524e+01 -4.022762e-01 2.339207e-03 1.757985e+01 > Total dipole moment: 28 6.911693e+00 -1.582654e-01 9.535669e-04 6.913505e+00 1.756777e+01 -4.022707e-01 2.423726e-03 1.757238e+01 > Total dipole moment: 29 6.912453e+00 -1.585102e-01 8.599165e-04 6.914270e+00 1.756971e+01 -4.028927e-01 2.185690e-03 1.757433e+01 > Total dipole moment: 30 7.072730e+00 -2.138978e-01 -1.889165e-02 7.075989e+00 1.797709e+01 -5.436740e-01 -4.801780e-02 1.798537e+01 > Total dipole moment: 31 6.210154e+00 -1.517231e-01 -4.954367e-03 6.212009e+00 1.578464e+01 -3.856418e-01 -1.259275e-02 1.578936e+01 > Total dipole moment: 32 6.219941e+00 -1.472692e-01 -4.191212e-03 6.221686e+00 1.580952e+01 -3.743211e-01 -1.065300e-02 1.581395e+01 > Total dipole moment: 33 6.302995e+00 -2.590318e-01 -4.206392e-02 6.308456e+00 1.602062e+01 -6.583933e-01 -1.069158e-01 1.603450e+01 > Total dipole moment: 34 6.314915e+00 -2.545119e-01 -4.007259e-02 6.320169e+00 1.605092e+01 -6.469049e-01 -1.018544e-01 1.606427e+01 > Total dipole moment: 35 6.305216e+00 -3.734067e-01 -6.313064e-03 6.316267e+00 1.602626e+01 -9.491053e-01 -1.604621e-02 1.605435e+01 > Total dipole moment: 36 6.162862e+00 -4.776550e-01 -9.764991e-03 6.181352e+00 1.566444e+01 -1.214078e+00 -2.482014e-02 1.571143e+01 > Total dipole moment: 37 6.236539e+00 1.189645e-01 3.062077e-02 6.237749e+00 1.585170e+01 3.023776e-01 7.783026e-02 1.585478e+01 > Total dipole moment: 38 6.233326e+00 1.916837e-01 3.596957e-02 6.236376e+00 1.584354e+01 4.872114e-01 9.142556e-02 1.585129e+01 > Total dipole moment: 39 6.790158e+00 -1.506688e-01 -8.600668e-04 6.791829e+00 1.725886e+01 -3.829619e-01 -2.186072e-03 1.726311e+01 > Total dipole moment: 40 6.908882e+00 -1.681841e-01 1.812628e-04 6.910929e+00 1.756063e+01 -4.274815e-01 4.607241e-04 1.756583e+01 > Total dipole moment: 41 6.873527e+00 -1.608405e-01 -1.844380e-03 6.875409e+00 1.747077e+01 -4.088159e-01 -4.687947e-03 1.747555e+01 > Total dipole moment: 42 6.645976e+00 -1.328204e-01 -7.166669e-03 6.647307e+00 1.689239e+01 -3.375958e-01 -1.821586e-02 1.689577e+01 > Total dipole moment: 43 7.500184e+00 -1.689753e-01 3.147933e-03 7.502088e+00 1.906357e+01 -4.294926e-01 8.001249e-03 1.906841e+01 > Total dipole moment: 44 7.333863e+00 -1.678510e-01 1.759142e-03 7.335784e+00 1.864082e+01 -4.266348e-01 4.471294e-03 1.864571e+01 > Total dipole moment: 45 7.331244e+00 -1.555886e-01 -5.070373e-04 7.332895e+00 1.863417e+01 -3.954668e-01 -1.288761e-03 1.863836e+01 > Total dipole moment: 46 6.395109e+00 -1.569449e-01 -5.297263e-03 6.397036e+00 1.625475e+01 -3.989143e-01 -1.346430e-02 1.625965e+01 > Total dipole moment: 47 6.458131e+00 -2.611522e-01 -4.175492e-02 6.463544e+00 1.641494e+01 -6.637829e-01 -1.061304e-01 1.642869e+01 > Total dipole moment: 48 6.312312e+00 -4.979317e-01 -1.159756e-02 6.331931e+00 1.604430e+01 -1.265616e+00 -2.947807e-02 1.609417e+01 > Total dipole moment: 49 6.374641e+00 2.299070e-01 3.859337e-02 6.378903e+00 1.620273e+01 5.843655e-01 9.809459e-02 1.621356e+01 < Electronic dipole moment: 0 1.574196e-01 -1.575642e-02 4.902767e-03 1.582821e-01 4.001207e-01 -4.004884e-02 1.246159e-02 4.023130e-01 < Electronic dipole moment: 1 2.556961e-01 -7.622066e-03 1.666030e-02 2.563516e-01 6.499148e-01 -1.937336e-02 4.234627e-02 6.515810e-01 < Electronic dipole moment: 2 1.703109e-01 -1.847122e-02 5.038010e-03 1.713837e-01 4.328873e-01 -4.694916e-02 1.280535e-02 4.356140e-01 < Electronic dipole moment: 3 2.849262e-01 -8.108576e-03 1.481297e-02 2.854262e-01 7.242103e-01 -2.060995e-02 3.765082e-02 7.254812e-01 < Electronic dipole moment: 4 2.030357e-01 -1.850258e-02 3.356010e-03 2.039046e-01 5.160653e-01 -4.702889e-02 8.530129e-03 5.182739e-01 < Electronic dipole moment: 5 2.284298e-01 -3.136360e-02 -4.972745e-03 2.306264e-01 5.806106e-01 -7.971832e-02 -1.263946e-02 5.861941e-01 < Electronic dipole moment: 6 2.480752e-01 -2.955378e-02 -5.243439e-03 2.498844e-01 6.305443e-01 -7.511823e-02 -1.332750e-02 6.351429e-01 < Electronic dipole moment: 7 -1.389563e-01 -1.040591e-02 1.390349e-02 1.400373e-01 -3.531917e-01 -2.644918e-02 3.533916e-02 3.559394e-01 < Electronic dipole moment: 8 5.631304e-01 -2.318964e-03 2.013895e-02 5.634952e-01 1.431335e+00 -5.894220e-03 5.118813e-02 1.432262e+00 < Electronic dipole moment: 9 -8.106948e-02 -1.115129e-02 1.235931e-02 8.276088e-02 -2.060581e-01 -2.834376e-02 3.141423e-02 2.103572e-01 < Electronic dipole moment: 10 5.743915e-04 1.073730e-02 1.411295e-02 1.774246e-02 1.459958e-03 2.729151e-02 3.587154e-02 4.509685e-02 < Electronic dipole moment: 11 5.061045e-01 5.847392e-03 1.395406e-02 5.063306e-01 1.286390e+00 1.486259e-02 3.546768e-02 1.286964e+00 < Electronic dipole moment: 12 4.839338e-01 -6.513904e-03 1.586646e-02 4.842376e-01 1.230037e+00 -1.655669e-02 4.032852e-02 1.230810e+00 < Electronic dipole moment: 13 3.035931e-01 -4.158616e-02 1.595972e-02 3.068435e-01 7.716569e-01 -1.057015e-01 4.056557e-02 7.799185e-01 < Electronic dipole moment: 14 -1.401026e-01 -1.014827e-01 -1.469229e-02 1.736184e-01 -3.561054e-01 -2.579433e-01 -3.734408e-02 4.412940e-01 < Electronic dipole moment: 15 7.166689e-01 6.842749e-02 -1.124009e-02 7.200159e-01 1.821591e+00 1.739254e-01 -2.856947e-02 1.830098e+00 < Electronic dipole moment: 16 2.929373e-01 -2.349757e-02 1.981888e-02 2.945457e-01 7.445725e-01 -5.972487e-02 5.037457e-02 7.486607e-01 < Electronic dipole moment: 17 1.875436e-01 8.207420e-03 1.844762e-02 1.886273e-01 4.766883e-01 2.086118e-02 4.688917e-02 4.794429e-01 < Electronic dipole moment: 18 3.689606e-01 -6.089373e-04 1.012889e-02 3.691001e-01 9.378044e-01 -1.547765e-03 2.574508e-02 9.381590e-01 < Electronic dipole moment: 19 2.331117e-02 2.778547e-02 1.898999e-02 4.093975e-02 5.925109e-02 7.062364e-02 4.826776e-02 1.040585e-01 < Electronic dipole moment: 20 3.816164e-01 -2.854798e-02 1.592579e-02 3.830140e-01 9.699723e-01 -7.256173e-02 4.047934e-02 9.735246e-01 < Electronic dipole moment: 21 1.467264e-02 -4.423633e-02 9.404448e-03 4.754559e-02 3.729414e-02 -1.124376e-01 2.390373e-02 1.208489e-01 < Electronic dipole moment: 22 6.784604e-02 2.986248e-03 -1.037019e-02 6.869893e-02 1.724475e-01 7.590286e-03 -2.635839e-02 1.746153e-01 < Electronic dipole moment: 23 7.661597e-02 -4.144393e-02 8.458362e-03 8.751657e-02 1.947384e-01 -1.053400e-01 2.149902e-02 2.224450e-01 < Electronic dipole moment: 24 1.224482e-01 -1.359828e-04 -9.813326e-03 1.228409e-01 3.112323e-01 -3.456338e-04 -2.494299e-02 3.122304e-01 < Electronic dipole moment: 25 1.443498e-01 -2.247364e-02 -2.017806e-04 1.460889e-01 3.669007e-01 -5.712231e-02 -5.128753e-04 3.713210e-01 < Electronic dipole moment: 26 -2.617824e-01 -2.652705e-02 -3.833218e-03 2.631510e-01 -6.653847e-01 -6.742506e-02 -9.743069e-03 6.688631e-01 < Electronic dipole moment: 27 2.929469e-01 -2.977677e-02 8.285646e-03 2.945729e-01 7.445970e-01 -7.568502e-02 2.106002e-02 7.487299e-01 < Electronic dipole moment: 28 -1.242180e-01 -4.154334e-02 1.773999e-03 1.309928e-01 -3.157307e-01 -1.055927e-01 4.509057e-03 3.329505e-01 < Electronic dipole moment: 29 -1.670641e-01 1.070993e-02 1.332764e-02 1.679368e-01 -4.246348e-01 2.722192e-02 3.387549e-02 4.268527e-01 < Electronic dipole moment: 30 1.885299e-01 3.703618e-02 8.146604e-03 1.923059e-01 4.791953e-01 9.413660e-02 2.070661e-02 4.887930e-01 < Electronic dipole moment: 31 4.231357e-01 2.190558e-03 5.442462e-03 4.231764e-01 1.075504e+00 5.567845e-03 1.383336e-02 1.075607e+00 < Electronic dipole moment: 32 2.388705e-01 -2.633959e-02 6.551164e-03 2.404076e-01 6.071483e-01 -6.694857e-02 1.665140e-02 6.110552e-01 < Electronic dipole moment: 33 1.458888e-01 -3.420305e-02 1.481539e-02 1.505752e-01 3.708124e-01 -8.693551e-02 3.765698e-02 3.827240e-01 < Electronic dipole moment: 34 2.060375e-01 8.732491e-03 -3.218129e-03 2.062476e-01 5.236951e-01 2.219578e-02 -8.179670e-03 5.242291e-01 < Electronic dipole moment: 35 1.266853e-01 -3.946250e-03 2.275450e-03 1.267672e-01 3.220021e-01 -1.003037e-02 5.783617e-03 3.222102e-01 < Electronic dipole moment: 36 1.665932e-01 -2.799273e-02 5.272645e-04 1.689295e-01 4.234377e-01 -7.115044e-02 1.340173e-03 4.293759e-01 < Electronic dipole moment: 37 1.740333e-01 -2.432848e-02 -1.231753e-03 1.757299e-01 4.423487e-01 -6.183683e-02 -3.130805e-03 4.466609e-01 < Electronic dipole moment: 38 -4.209255e-01 -1.313511e-01 -2.117660e-02 4.414519e-01 -1.069886e+00 -3.338613e-01 -5.382555e-02 1.122059e+00 < Electronic dipole moment: 39 7.569553e-01 9.114481e-02 -1.588285e-02 7.625883e-01 1.923989e+00 2.316670e-01 -4.037018e-02 1.938307e+00 < Electronic dipole moment: 40 5.243141e-01 -7.645572e-02 3.138416e-02 5.307878e-01 1.332674e+00 -1.943311e-01 7.977060e-02 1.349128e+00 < Electronic dipole moment: 41 -1.631692e-01 4.671799e-02 2.647107e-02 1.717774e-01 -4.147348e-01 1.187453e-01 6.728277e-02 4.366146e-01 < Electronic dipole moment: 42 2.834721e-01 -1.868321e-02 4.885658e-03 2.841291e-01 7.205143e-01 -4.748801e-02 1.241811e-02 7.221843e-01 < Electronic dipole moment: 43 1.036760e-01 -6.268737e-02 -1.689644e-02 1.223270e-01 2.635181e-01 -1.593354e-01 -4.294648e-02 3.109244e-01 < Electronic dipole moment: 44 1.368675e-01 -6.439978e-02 -1.883371e-02 1.524295e-01 3.478827e-01 -1.636879e-01 -4.787053e-02 3.874373e-01 < Electronic dipole moment: 45 -2.730935e-01 -1.284525e-01 -3.693840e-02 3.040470e-01 -6.941347e-01 -3.264937e-01 -9.388806e-02 7.728105e-01 < Electronic dipole moment: 46 4.811982e-01 1.826439e-02 -3.221010e-02 4.826207e-01 1.223084e+00 4.642346e-02 -8.186993e-02 1.226700e+00 < Electronic dipole moment: 47 -7.839824e-02 -1.131090e-02 9.597335e-03 7.978928e-02 -1.992685e-01 -2.874943e-02 2.439400e-02 2.028042e-01 < Electronic dipole moment: 48 3.453524e-01 -8.931352e-02 1.392966e-02 3.569863e-01 8.777983e-01 -2.270124e-01 3.540567e-02 9.073688e-01 < Electronic dipole moment: 49 2.311214e-01 -5.332580e-02 -1.162363e-02 2.374781e-01 5.874521e-01 -1.355407e-01 -2.954434e-02 6.036092e-01 > Electronic dipole moment: 0 6.939098e+00 -1.472922e-01 1.495293e-02 6.940677e+00 1.763743e+01 -3.743795e-01 3.800657e-02 1.764145e+01 > Electronic dipole moment: 1 8.248820e+00 -1.739782e-01 2.356710e-02 8.250688e+00 2.096641e+01 -4.422085e-01 5.990160e-02 2.097116e+01 > Electronic dipole moment: 2 6.940295e+00 -1.473166e-01 1.496080e-02 6.941874e+00 1.764047e+01 -3.744415e-01 3.802658e-02 1.764449e+01 > Electronic dipole moment: 3 8.162611e+00 -1.627204e-01 2.032774e-02 8.164258e+00 2.074729e+01 -4.135940e-01 5.166798e-02 2.075148e+01 > Electronic dipole moment: 4 8.026042e+00 -1.717438e-01 2.171074e-02 8.027909e+00 2.040017e+01 -4.365293e-01 5.518321e-02 2.040491e+01 > Electronic dipole moment: 5 6.939860e+00 -1.473063e-01 1.495711e-02 6.941439e+00 1.763937e+01 -3.744154e-01 3.801718e-02 1.764338e+01 > Electronic dipole moment: 6 7.264342e+00 -1.644583e-01 1.565582e-02 7.266220e+00 1.846412e+01 -4.180113e-01 3.979313e-02 1.846889e+01 > Electronic dipole moment: 7 7.083085e+00 -1.507890e-01 1.583987e-02 7.084707e+00 1.800341e+01 -3.832675e-01 4.026093e-02 1.800753e+01 > Electronic dipole moment: 8 7.010830e+00 -1.481175e-01 1.506158e-02 7.012410e+00 1.781976e+01 -3.764773e-01 3.828274e-02 1.782377e+01 > Electronic dipole moment: 9 7.301316e+00 -2.663469e-01 -1.984018e-02 7.306199e+00 1.855810e+01 -6.769865e-01 -5.042872e-02 1.857051e+01 > Electronic dipole moment: 10 6.956886e+00 -1.495019e-01 1.486945e-02 6.958508e+00 1.768264e+01 -3.799959e-01 3.779439e-02 1.768677e+01 > Electronic dipole moment: 11 6.941031e+00 -1.483425e-01 1.494314e-02 6.942632e+00 1.764235e+01 -3.770492e-01 3.798167e-02 1.764642e+01 > Electronic dipole moment: 12 7.096662e+00 6.505019e-02 4.058081e-02 7.097076e+00 1.803792e+01 1.653411e-01 1.031462e-01 1.803897e+01 > Electronic dipole moment: 13 7.060142e+00 -3.203127e-01 1.351009e-02 7.067417e+00 1.794509e+01 -8.141538e-01 3.433924e-02 1.796359e+01 > Electronic dipole moment: 14 7.168661e+00 -1.995955e-01 2.550381e-02 7.171485e+00 1.822092e+01 -5.073213e-01 6.482422e-02 1.822810e+01 > Electronic dipole moment: 15 6.939152e+00 -1.472740e-01 1.495668e-02 6.940731e+00 1.763757e+01 -3.743331e-01 3.801611e-02 1.764158e+01 > Electronic dipole moment: 16 7.995935e+00 -1.803916e-01 1.419858e-02 7.997982e+00 2.032364e+01 -4.585098e-01 3.608920e-02 2.032885e+01 > Electronic dipole moment: 17 7.020877e+00 -1.291020e-01 2.078796e-02 7.022095e+00 1.784529e+01 -3.281445e-01 5.283774e-02 1.784839e+01 > Electronic dipole moment: 18 7.111836e+00 -1.394264e-01 1.836656e-02 7.113226e+00 1.807649e+01 -3.543867e-01 4.668315e-02 1.808002e+01 > Electronic dipole moment: 19 6.939414e+00 -1.473247e-01 1.494514e-02 6.940994e+00 1.763824e+01 -3.744621e-01 3.798676e-02 1.764225e+01 > Electronic dipole moment: 20 6.939416e+00 -1.473187e-01 1.494253e-02 6.940995e+00 1.763824e+01 -3.744469e-01 3.798013e-02 1.764225e+01 > Electronic dipole moment: 21 7.047291e+00 -5.015422e-01 1.001962e-03 7.065116e+00 1.791243e+01 -1.274793e+00 2.546734e-03 1.795774e+01 > Electronic dipole moment: 22 6.939201e+00 -1.472979e-01 1.495061e-02 6.940781e+00 1.763769e+01 -3.743939e-01 3.800067e-02 1.764171e+01 > Electronic dipole moment: 23 6.939191e+00 -1.473021e-01 1.495302e-02 6.940770e+00 1.763767e+01 -3.744048e-01 3.800680e-02 1.764168e+01 > Electronic dipole moment: 24 6.939236e+00 -1.472416e-01 1.495839e-02 6.940814e+00 1.763778e+01 -3.742509e-01 3.802043e-02 1.764179e+01 > Electronic dipole moment: 25 6.955600e+00 -1.159914e-01 1.792676e-02 6.956590e+00 1.767938e+01 -2.948208e-01 4.556528e-02 1.768189e+01 > Electronic dipole moment: 26 7.093287e+00 1.559226e-01 4.413640e-02 7.095138e+00 1.802934e+01 3.963158e-01 1.121836e-01 1.803405e+01 > Electronic dipole moment: 27 6.942939e+00 -1.474522e-01 1.489655e-02 6.944521e+00 1.764719e+01 -3.747862e-01 3.786326e-02 1.765121e+01 > Electronic dipole moment: 28 6.940000e+00 -1.474500e-01 1.492980e-02 6.941583e+00 1.763972e+01 -3.747807e-01 3.794778e-02 1.764375e+01 > Electronic dipole moment: 29 6.940760e+00 -1.476948e-01 1.483615e-02 6.942347e+00 1.764166e+01 -3.754027e-01 3.770974e-02 1.764569e+01 > Electronic dipole moment: 30 7.101037e+00 -2.030824e-01 -4.915419e-03 7.103942e+00 1.804904e+01 -5.161840e-01 -1.249375e-02 1.805642e+01 > Electronic dipole moment: 31 6.238461e+00 -1.409077e-01 9.021868e-03 6.240059e+00 1.585659e+01 -3.581517e-01 2.293130e-02 1.586065e+01 > Electronic dipole moment: 32 6.248249e+00 -1.364538e-01 9.785023e-03 6.249746e+00 1.588147e+01 -3.468311e-01 2.487105e-02 1.588527e+01 > Electronic dipole moment: 33 6.331302e+00 -2.482164e-01 -2.808769e-02 6.336228e+00 1.609257e+01 -6.309033e-01 -7.139179e-02 1.610509e+01 > Electronic dipole moment: 34 6.343223e+00 -2.436965e-01 -2.609635e-02 6.347956e+00 1.612287e+01 -6.194148e-01 -6.633032e-02 1.613490e+01 > Electronic dipole moment: 35 6.333524e+00 -3.625913e-01 7.663170e-03 6.343899e+00 1.609821e+01 -9.216153e-01 1.947784e-02 1.612459e+01 > Electronic dipole moment: 36 6.191169e+00 -4.668396e-01 4.211244e-03 6.208746e+00 1.573639e+01 -1.186588e+00 1.070392e-02 1.578106e+01 > Electronic dipole moment: 37 6.264846e+00 1.297799e-01 4.459701e-02 6.266349e+00 1.592365e+01 3.298676e-01 1.133543e-01 1.592747e+01 > Electronic dipole moment: 38 6.261633e+00 2.024991e-01 4.994581e-02 6.265106e+00 1.591549e+01 5.147015e-01 1.269496e-01 1.592431e+01 > Electronic dipole moment: 39 6.818465e+00 -1.398534e-01 1.311617e-02 6.819912e+00 1.733081e+01 -3.554719e-01 3.333798e-02 1.733449e+01 > Electronic dipole moment: 40 6.937189e+00 -1.573687e-01 1.415750e-02 6.938988e+00 1.763258e+01 -3.999914e-01 3.598478e-02 1.763715e+01 > Electronic dipole moment: 41 6.901834e+00 -1.500251e-01 1.213185e-02 6.903475e+00 1.754272e+01 -3.813258e-01 3.083611e-02 1.754689e+01 > Electronic dipole moment: 42 6.674283e+00 -1.220050e-01 6.809565e-03 6.675402e+00 1.696434e+01 -3.101058e-01 1.730819e-02 1.696718e+01 > Electronic dipole moment: 43 7.528491e+00 -1.581599e-01 1.712417e-02 7.530172e+00 1.913552e+01 -4.020025e-01 4.352530e-02 1.913979e+01 > Electronic dipole moment: 44 7.362170e+00 -1.570356e-01 1.573538e-02 7.363861e+00 1.871277e+01 -3.991448e-01 3.999535e-02 1.871707e+01 > Electronic dipole moment: 45 7.359551e+00 -1.447732e-01 1.346920e-02 7.360987e+00 1.870612e+01 -3.679768e-01 3.423529e-02 1.870977e+01 > Electronic dipole moment: 46 6.423416e+00 -1.461295e-01 8.678971e-03 6.425084e+00 1.632670e+01 -3.714243e-01 2.205975e-02 1.633094e+01 > Electronic dipole moment: 47 6.486439e+00 -2.503368e-01 -2.777869e-02 6.491327e+00 1.648689e+01 -6.362929e-01 -7.060639e-02 1.649931e+01 > Electronic dipole moment: 48 6.340619e+00 -4.871163e-01 2.378671e-03 6.359304e+00 1.611625e+01 -1.238126e+00 6.045980e-03 1.616374e+01 > Electronic dipole moment: 49 6.402949e+00 2.407224e-01 5.256961e-02 6.407688e+00 1.627468e+01 6.118555e-01 1.336186e-01 1.628672e+01 < Transition dipole moment: 0 -> 1 1.811567e-02 2.223908e-02 6.033716e-01 6.040530e-01 4.604545e-02 5.652612e-02 1.533618e+00 1.535350e+00 < Transition dipole moment: 0 -> 2 7.607239e-02 6.038154e-01 -1.916294e-02 6.088902e-01 1.933568e-01 1.534746e+00 -4.870736e-02 1.547645e+00 < Transition dipole moment: 0 -> 3 -4.746991e-03 -9.692722e-03 1.859337e-03 1.095171e-02 -1.206565e-02 -2.463645e-02 4.725964e-03 2.783647e-02 < Transition dipole moment: 0 -> 4 -1.400288e-03 3.721136e-02 -9.492634e-03 3.842859e-02 -3.559179e-03 9.458187e-02 -2.412787e-02 9.767575e-02 < Transition dipole moment: 0 -> 5 7.528975e-01 -6.459152e-02 -6.726167e-03 7.556930e-01 1.913675e+00 -1.641753e-01 -1.709622e-02 1.920780e+00 < Transition dipole moment: 0 -> 6 7.839048e-02 6.019610e-03 8.904229e-03 7.912388e-02 1.992488e-01 1.530033e-02 2.263230e-02 2.011129e-01 < Transition dipole moment: 0 -> 7 -1.424728e-03 -1.822414e-02 3.318477e-02 3.788639e-02 -3.621297e-03 -4.632116e-02 8.434729e-02 9.629761e-02 < Transition dipole moment: 0 -> 8 -1.255020e-03 -3.152104e-03 2.089147e-03 3.984390e-03 -3.189942e-03 -8.011851e-03 5.310083e-03 1.012731e-02 < Transition dipole moment: 0 -> 9 5.826239e-02 1.569150e-01 8.788965e-03 1.676129e-01 1.480883e-01 3.988382e-01 2.233932e-02 4.260295e-01 < Transition dipole moment: 0 -> 10 -3.649265e-02 -4.627285e-02 -1.166794e-01 1.307172e-01 -9.275509e-02 -1.176139e-01 -2.965695e-01 3.322499e-01 < Transition dipole moment: 0 -> 11 1.218785e-01 5.954985e-01 -6.048017e-02 6.108442e-01 3.097842e-01 1.513606e+00 -1.537253e-01 1.552611e+00 < Transition dipole moment: 0 -> 12 -1.171452e-02 -7.607288e-02 -7.344751e-01 7.384971e-01 -2.977536e-02 -1.933580e-01 -1.866850e+00 1.877073e+00 < Transition dipole moment: 0 -> 13 -6.730509e-01 -5.323113e-02 -3.027325e-02 6.758310e-01 -1.710725e+00 -1.353001e-01 -7.694695e-02 1.717791e+00 < Transition dipole moment: 0 -> 14 2.788758e-01 1.064358e-02 -4.818375e-02 2.832078e-01 7.088318e-01 2.705328e-02 -1.224709e-01 7.198427e-01 < Transition dipole moment: 0 -> 15 3.417557e-02 1.746027e-02 2.182353e-02 4.414858e-02 8.686566e-02 4.437958e-02 5.546988e-02 1.122145e-01 < Transition dipole moment: 0 -> 16 -6.760662e-02 3.614635e-02 -9.400422e-03 7.723718e-02 -1.718389e-01 9.187487e-02 -2.389349e-02 1.963174e-01 < Transition dipole moment: 0 -> 17 1.941708e-01 -1.257708e-02 3.250073e-03 1.946049e-01 4.935331e-01 -3.196775e-02 8.260863e-03 4.946363e-01 < Transition dipole moment: 0 -> 18 4.961068e-02 -4.410529e-02 -8.896417e-01 8.921148e-01 1.260978e-01 -1.121045e-01 -2.261244e+00 2.267530e+00 < Transition dipole moment: 0 -> 19 1.369307e-01 1.143401e-02 -4.544777e-02 1.447282e-01 3.480431e-01 2.906236e-02 -1.155167e-01 3.678624e-01 < Transition dipole moment: 0 -> 20 1.825709e-01 -9.618440e-01 6.588422e-02 9.812322e-01 4.640490e-01 -2.444764e+00 1.674610e-01 2.494044e+00 < Transition dipole moment: 0 -> 21 -1.225673e-02 8.341237e-03 5.184223e-03 1.570605e-02 -3.115352e-02 2.120131e-02 1.317698e-02 3.992080e-02 < Transition dipole moment: 0 -> 22 -3.579727e-02 1.528628e-03 7.588174e-03 3.662460e-02 -9.098760e-02 3.885385e-03 1.928722e-02 9.309048e-02 < Transition dipole moment: 0 -> 23 5.431576e-03 -5.739525e-02 8.639144e-01 8.658359e-01 1.380569e-02 -1.458842e-01 2.195852e+00 2.200736e+00 < Transition dipole moment: 0 -> 24 4.232354e-02 8.159927e-01 9.110275e-02 8.221527e-01 1.075757e-01 2.074047e+00 2.315601e-01 2.089704e+00 < Transition dipole moment: 0 -> 25 8.039252e-01 2.042512e-01 3.151769e-03 8.294722e-01 2.043374e+00 5.191547e-01 8.011000e-03 2.108309e+00 < Transition dipole moment: 0 -> 26 -1.971983e-02 6.999882e-02 -1.356632e-01 1.539260e-01 -5.012283e-02 1.779193e-01 -3.448216e-01 3.912410e-01 < Transition dipole moment: 0 -> 27 2.269159e-02 -8.647885e-02 1.320995e-01 1.595111e-01 5.767628e-02 -2.198074e-01 3.357635e-01 4.054368e-01 < Transition dipole moment: 0 -> 28 -9.137149e-02 2.938256e-01 3.811951e-01 4.898897e-01 -2.322432e-01 7.468305e-01 9.689015e-01 1.245176e+00 < Transition dipole moment: 0 -> 29 1.494332e-02 -5.356020e-02 7.009222e-01 7.031244e-01 3.798213e-02 -1.361365e-01 1.781567e+00 1.787164e+00 < Transition dipole moment: 0 -> 30 1.713802e-01 -7.857566e-01 8.492151e-02 8.087004e-01 4.356050e-01 -1.997194e+00 2.158490e-01 2.055512e+00 < Transition dipole moment: 0 -> 31 -8.744140e-03 -4.570735e-02 -2.280263e-01 2.327265e-01 -2.222539e-02 -1.161765e-01 -5.795852e-01 5.915318e-01 < Transition dipole moment: 0 -> 32 7.488184e-02 -1.881677e-02 -1.168956e-02 7.808974e-02 1.903307e-01 -4.782748e-02 -2.971190e-02 1.984844e-01 < Transition dipole moment: 0 -> 33 -4.406041e-03 2.996212e-03 2.026076e-03 5.700480e-03 -1.119904e-02 7.615612e-03 5.149772e-03 1.448918e-02 < Transition dipole moment: 0 -> 34 1.038593e-04 2.234302e-03 2.187975e-03 3.128918e-03 2.639840e-04 5.679031e-03 5.561280e-03 7.952919e-03 < Transition dipole moment: 0 -> 35 1.000005e+00 -1.815330e-02 -4.598099e-03 1.000180e+00 2.541759e+00 -4.614109e-02 -1.168720e-02 2.542204e+00 < Transition dipole moment: 0 -> 36 -8.595872e-03 -5.865407e-03 -3.477759e-03 1.097209e-02 -2.184853e-02 -1.490838e-02 -8.839582e-03 2.788828e-02 < Transition dipole moment: 0 -> 37 1.693829e-01 3.075458e-02 7.093665e-03 1.722984e-01 4.305284e-01 7.817037e-02 1.803030e-02 4.379389e-01 < Transition dipole moment: 0 -> 38 -1.348962e-02 2.127656e-02 2.267161e-01 2.281115e-01 -3.428719e-02 5.407964e-02 5.762549e-01 5.798016e-01 < Transition dipole moment: 0 -> 39 6.659232e-03 1.559560e-02 -2.109105e-01 2.115912e-01 1.692608e-02 3.964008e-02 -5.360812e-01 5.378112e-01 < Transition dipole moment: 0 -> 40 1.102480e-02 -5.425127e-02 -2.774942e-02 6.192557e-02 2.802226e-02 -1.378930e-01 -7.053199e-02 1.573991e-01 < Transition dipole moment: 0 -> 41 -3.797894e-02 3.305241e-01 -1.414139e-02 3.329993e-01 -9.653285e-02 8.401086e-01 -3.594384e-02 8.464000e-01 < Transition dipole moment: 0 -> 42 6.197460e-02 5.633170e-03 3.519172e-03 6.232951e-02 1.575237e-01 1.431809e-02 8.944846e-03 1.584258e-01 < Transition dipole moment: 0 -> 43 7.480806e-01 4.911432e-03 3.694477e-03 7.481059e-01 1.901432e+00 1.248362e-02 9.390426e-03 1.901496e+00 < Transition dipole moment: 0 -> 44 5.968931e-02 3.735013e-03 1.107801e-03 5.981631e-02 1.517151e-01 9.493457e-03 2.815749e-03 1.520379e-01 < Transition dipole moment: 0 -> 45 8.856151e-03 -2.238112e-03 -1.562266e-02 1.809719e-02 2.251010e-02 -5.688714e-03 -3.970886e-02 4.599847e-02 < Transition dipole moment: 0 -> 46 7.545008e-03 -1.573242e-03 -6.137654e-02 6.185856e-02 1.917750e-02 -3.998782e-03 -1.560036e-01 1.572288e-01 < Transition dipole moment: 0 -> 47 3.860362e-03 7.398506e-03 2.020809e-02 2.186338e-02 9.812063e-03 1.880513e-02 5.136385e-02 5.557117e-02 < Transition dipole moment: 0 -> 48 1.924047e-02 -6.142614e-02 8.117262e-04 6.437411e-02 4.890440e-02 -1.561297e-01 2.063203e-03 1.636227e-01 < Transition dipole moment: 0 -> 49 9.893189e-02 1.005440e-02 3.090074e-03 9.948949e-02 2.514598e-01 2.555574e-02 7.854187e-03 2.528771e-01 > Transition dipole moment: 0 -> 1 -1.088033e-03 3.902811e-04 7.192458e-03 7.284750e-03 -2.765504e-03 9.919957e-04 1.828141e-02 1.851599e-02 > Transition dipole moment: 0 -> 2 1.762809e-06 1.054046e-05 2.167976e-04 2.170609e-04 4.480614e-06 2.679117e-05 5.510447e-04 5.517138e-04 > Transition dipole moment: 0 -> 3 -3.047121e-02 -4.703551e-03 6.058196e-03 3.142164e-02 -7.745010e-02 -1.195524e-02 1.539840e-02 7.986587e-02 > Transition dipole moment: 0 -> 4 -1.356495e-01 4.630525e-03 1.900278e-03 1.357418e-01 -3.447866e-01 1.176962e-02 4.830026e-03 3.450212e-01 > Transition dipole moment: 0 -> 5 -2.166340e-03 1.951727e-04 2.896558e-04 2.194316e-03 -5.506289e-03 4.960796e-04 7.362317e-04 5.577397e-03 > Transition dipole moment: 0 -> 6 -7.447119e-03 -1.263575e-02 -1.697686e-01 1.704009e-01 -1.892869e-02 -3.211687e-02 -4.315087e-01 4.331161e-01 > Transition dipole moment: 0 -> 7 -4.729813e-02 8.708200e-03 -5.256922e-03 4.837956e-02 -1.202199e-01 2.213404e-02 -1.336176e-02 1.229686e-01 > Transition dipole moment: 0 -> 8 1.687185e-04 2.659780e-03 8.286664e-03 8.704694e-03 4.288397e-04 6.760488e-03 2.106260e-02 2.212513e-02 > Transition dipole moment: 0 -> 9 -1.128995e-02 2.305393e-02 4.641498e-01 4.648592e-01 -2.869619e-02 5.859726e-02 1.179751e+00 1.181554e+00 > Transition dipole moment: 0 -> 10 2.869612e-03 2.122775e-02 2.548202e-02 3.328942e-02 7.293828e-03 5.395557e-02 6.476885e-02 8.461328e-02 > Transition dipole moment: 0 -> 11 -1.218791e-02 -1.463000e-02 6.570301e-05 1.904170e-02 -3.097859e-02 -3.718575e-02 1.670004e-04 4.839918e-02 > Transition dipole moment: 0 -> 12 -4.088923e-03 -4.931234e-02 1.566523e-01 1.642813e-01 -1.039301e-02 -1.253395e-01 3.981704e-01 4.175616e-01 > Transition dipole moment: 0 -> 13 6.384949e-02 1.886954e-01 1.033607e-01 2.244240e-01 1.622893e-01 4.796159e-01 2.627167e-01 5.704290e-01 > Transition dipole moment: 0 -> 14 -7.294641e-03 -1.544216e-01 3.467117e-01 3.796159e-01 -1.854113e-02 -3.925006e-01 8.812535e-01 9.648877e-01 > Transition dipole moment: 0 -> 15 6.452207e-04 -1.913011e-03 -4.138308e-04 2.060868e-03 1.639988e-03 -4.862391e-03 -1.051853e-03 5.238206e-03 > Transition dipole moment: 0 -> 16 6.984234e-04 -1.630415e-03 8.174051e-02 8.175975e-02 1.775216e-03 -4.144103e-03 2.077637e-01 2.078126e-01 > Transition dipole moment: 0 -> 17 9.371746e-02 -6.589740e-03 -1.185173e-03 9.395633e-02 2.382061e-01 -1.674945e-02 -3.012410e-03 2.388132e-01 > Transition dipole moment: 0 -> 18 5.537865e-01 -1.622275e-02 1.264993e-04 5.540240e-01 1.407585e+00 -4.123412e-02 3.215292e-04 1.408189e+00 > Transition dipole moment: 0 -> 19 -4.346216e-04 -1.410946e-03 4.376111e-03 4.618443e-03 -1.104698e-03 -3.586268e-03 1.112297e-02 1.173891e-02 > Transition dipole moment: 0 -> 20 -4.599188e-03 4.877462e-03 1.037495e-03 6.783699e-03 -1.168997e-02 1.239727e-02 2.637050e-03 1.724245e-02 > Transition dipole moment: 0 -> 21 -5.458038e-03 1.610070e-02 1.753814e-01 1.762035e-01 -1.387295e-02 4.092390e-02 4.457751e-01 4.478646e-01 > Transition dipole moment: 0 -> 22 -1.932677e-03 1.988827e-03 -2.035376e-04 2.780666e-03 -4.912376e-03 5.055096e-03 -5.173412e-04 7.067749e-03 > Transition dipole moment: 0 -> 23 2.976506e-04 -4.433524e-04 1.042375e-03 1.171197e-03 7.565525e-04 -1.126890e-03 2.649454e-03 2.976887e-03 > Transition dipole moment: 0 -> 24 -9.142522e-04 3.538557e-03 2.219296e-03 4.275806e-03 -2.323798e-03 8.994117e-03 5.640889e-03 1.086802e-02 > Transition dipole moment: 0 -> 25 -4.540748e-03 6.037532e-02 -6.291148e-03 6.087180e-02 -1.154143e-02 1.534588e-01 -1.599051e-02 1.547207e-01 > Transition dipole moment: 0 -> 26 -4.582868e-03 1.829247e-01 -1.361453e-02 1.834879e-01 -1.164849e-02 4.649484e-01 -3.460469e-02 4.663799e-01 > Transition dipole moment: 0 -> 27 6.965080e-02 -5.000173e-03 7.058700e-05 6.983008e-02 1.770347e-01 -1.270917e-02 1.794143e-04 1.774904e-01 > Transition dipole moment: 0 -> 28 -8.487452e-04 -3.504598e-05 3.558874e-03 3.658850e-03 -2.157296e-03 -8.907802e-05 9.045758e-03 9.299870e-03 > Transition dipole moment: 0 -> 29 9.247099e-04 7.061703e-04 3.462226e-03 3.652502e-03 2.350379e-03 1.794906e-03 8.800102e-03 9.283736e-03 > Transition dipole moment: 0 -> 30 4.311147e-02 -1.511833e-02 5.057801e-03 4.596460e-02 1.095785e-01 -3.842698e-02 1.285565e-02 1.168304e-01 > Transition dipole moment: 0 -> 31 -9.072186e-04 6.779522e-03 -2.462840e-02 2.556057e-02 -2.305920e-03 1.723183e-02 -6.259915e-02 6.496851e-02 > Transition dipole moment: 0 -> 32 -1.753366e-02 -2.376557e-02 -7.230920e-03 3.040589e-02 -4.456613e-02 -6.040607e-02 -1.837917e-02 7.728407e-02 > Transition dipole moment: 0 -> 33 1.201022e-03 -1.111957e-02 5.419114e-02 5.533323e-02 3.052695e-03 -2.826314e-02 1.377402e-01 1.406431e-01 > Transition dipole moment: 0 -> 34 2.316309e-02 4.993130e-02 1.495960e-02 5.703905e-02 5.887473e-02 1.269127e-01 3.802351e-02 1.449788e-01 > Transition dipole moment: 0 -> 35 6.237739e-02 1.049522e-02 -8.406009e-03 6.381026e-02 1.585475e-01 2.667620e-02 -2.136595e-02 1.621895e-01 > Transition dipole moment: 0 -> 36 9.673081e-03 -1.085660e-02 3.257798e-02 3.567575e-02 2.458652e-02 -2.759473e-02 8.280498e-02 9.067872e-02 > Transition dipole moment: 0 -> 37 -2.574372e-02 3.768058e-02 2.123508e-02 5.033383e-02 -6.543402e-02 9.577451e-02 5.397419e-02 1.279358e-01 > Transition dipole moment: 0 -> 38 1.977337e-02 -3.145040e-02 1.558640e-02 4.028709e-02 5.025891e-02 -7.993896e-02 3.961667e-02 1.023996e-01 > Transition dipole moment: 0 -> 39 9.526283e-02 -2.702340e-03 3.296239e-03 9.535814e-02 2.421340e-01 -6.868665e-03 8.378206e-03 2.423763e-01 > Transition dipole moment: 0 -> 40 -2.113042e-02 2.839761e-03 2.180907e-02 3.049909e-02 -5.370819e-02 7.217954e-03 5.543313e-02 7.752097e-02 > Transition dipole moment: 0 -> 41 8.025330e-02 -2.057514e-02 -2.684018e-03 8.289229e-02 2.039836e-01 -5.229680e-02 -6.822094e-03 2.106912e-01 > Transition dipole moment: 0 -> 42 2.175491e-01 -1.884254e-02 -2.080621e-03 2.183735e-01 5.529547e-01 -4.789298e-02 -5.288413e-03 5.550501e-01 > Transition dipole moment: 0 -> 43 -4.352286e-02 2.861039e-03 9.514554e-04 4.362717e-02 -1.106241e-01 7.272037e-03 2.418359e-03 1.108892e-01 > Transition dipole moment: 0 -> 44 -1.379098e-03 3.072639e-03 7.306458e-02 7.314216e-02 -3.505318e-03 7.809871e-03 1.857117e-01 1.859089e-01 > Transition dipole moment: 0 -> 45 -9.594009e-03 8.775546e-02 3.245760e-03 8.833799e-02 -2.438554e-02 2.230522e-01 8.249902e-03 2.245328e-01 > Transition dipole moment: 0 -> 46 2.627874e-01 -2.960576e-03 1.757727e-03 2.628099e-01 6.679390e-01 -7.525036e-03 4.467696e-03 6.679963e-01 > Transition dipole moment: 0 -> 47 -5.927510e-02 -4.514107e-03 1.875001e-03 5.947630e-02 -1.506623e-01 -1.147372e-02 4.765778e-03 1.511737e-01 > Transition dipole moment: 0 -> 48 7.153388e-03 -1.601759e-03 -3.394638e-02 3.472885e-02 1.818210e-02 -4.071267e-03 -8.628310e-02 8.827195e-02 > Transition dipole moment: 0 -> 49 1.580428e-02 -3.460412e-02 2.172034e-03 3.810430e-02 4.017049e-02 -8.795491e-02 5.520762e-03 9.685150e-02 < Core kinetic: 2.776338e-02 7.554861e-01 < Core repulsion: 2.665645e+01 7.253647e+02 > Core kinetic: 8.858285e-02 2.410481e+00 > Core repulsion: 2.661203e+01 7.241559e+02 < (inc. core rep.): -4.940742e+00 -1.344455e+02 < Total: -4.912979e+00 -1.336900e+02 < Error: 1.413228e-05 3.845621e-04 > (inc. core rep.): 1.265490e+01 3.443600e+02 > Total: 1.274348e+01 3.467705e+02 > Error: 3.173931e-03 8.636774e-02 < Atom coordinates: 0 C -8.765739e-04 3.782782e-02 -5.786464e-06 -4.638629e-04 2.001762e-02 -3.062065e-06 < Atom coordinates: 1 C 2.823750e+00 -2.841227e-02 3.770325e-03 1.494264e+00 -1.503512e-02 1.995170e-03 < Atom coordinates: 2 H -6.648289e-01 1.973676e+00 1.870621e-03 -3.518123e-01 1.044424e+00 9.898897e-04 < Atom coordinates: 3 H -6.987609e-01 -9.866057e-01 -1.743218e+00 -3.697683e-01 -5.220892e-01 -9.224713e-01 < Atom coordinates: 4 H -7.025031e-01 -9.873248e-01 1.708548e+00 -3.717486e-01 -5.224698e-01 9.041246e-01 < Atom coordinates: 5 H 3.502879e+00 9.858189e-01 -1.706946e+00 1.853644e+00 5.216729e-01 -9.032767e-01 < Atom coordinates: 6 H 3.461383e+00 9.934000e-01 1.724601e+00 1.831685e+00 5.256847e-01 9.126195e-01 < Atom coordinates: 7 H 3.518292e+00 -1.971578e+00 1.536911e-05 1.861800e+00 -1.043314e+00 8.132981e-06 > Atom coordinates: 0 C -1.020984e-03 3.776058e-02 -2.080508e-05 -5.402816e-04 1.998204e-02 -1.100957e-05 > Atom coordinates: 1 C 2.823972e+00 -2.837762e-02 3.779025e-03 1.494382e+00 -1.501679e-02 1.999774e-03 > Atom coordinates: 2 H -6.672918e-01 1.978159e+00 1.921666e-03 -3.531156e-01 1.046797e+00 1.016902e-03 > Atom coordinates: 3 H -7.011329e-01 -9.884746e-01 -1.747151e+00 -3.710236e-01 -5.230782e-01 -9.245527e-01 > Atom coordinates: 4 H -7.048979e-01 -9.892029e-01 1.712521e+00 -3.730159e-01 -5.234636e-01 9.062270e-01 > Atom coordinates: 5 H 3.504971e+00 9.884726e-01 -1.711968e+00 1.854751e+00 5.230772e-01 -9.059344e-01 > Atom coordinates: 6 H 3.463398e+00 9.960845e-01 1.729637e+00 1.832751e+00 5.271052e-01 9.152845e-01 > Atom coordinates: 7 H 3.520482e+00 -1.977264e+00 -1.382715e-05 1.862959e+00 -1.046323e+00 -7.317015e-06 < Center of Mass: 1.409688e+00 4.008519e-03 9.965604e-04 7.459748e-01 2.121217e-03 5.273571e-04 > Center of Mass: 1.409688e+00 4.008524e-03 9.965613e-04 7.459748e-01 2.121219e-03 5.273575e-04 < Atom momenta: 0 C -7.428357e-02 2.836985e-03 -4.851667e-04 -6.189581e+00 2.363881e-01 -4.042588e-02 < Atom momenta: 1 C 7.429574e-02 -5.627901e-03 -7.730288e-04 6.190595e+00 -4.689375e-01 -6.441161e-02 < Atom momenta: 2 H -2.430059e-02 4.454962e-02 -1.360417e-04 -2.024815e+00 3.712039e+00 -1.133550e-02 < Atom momenta: 3 H -2.237459e-02 -2.130645e-02 -3.312836e-02 -1.864333e+00 -1.775332e+00 -2.760377e+00 < Atom momenta: 4 H -2.345034e-02 -2.238447e-02 3.383922e-02 -1.953969e+00 -1.865157e+00 2.819609e+00 < Atom momenta: 5 H 2.338588e-02 2.242558e-02 -3.453658e-02 1.948597e+00 1.868582e+00 -2.877715e+00 < Atom momenta: 6 H 2.259559e-02 2.258271e-02 3.511037e-02 1.882748e+00 1.881674e+00 2.925525e+00 < Atom momenta: 7 H 2.413189e-02 -4.307608e-02 1.095895e-04 2.010758e+00 -3.589258e+00 9.131405e-03 > Atom momenta: 0 C -8.652103e-02 -2.860353e-03 -1.757106e-03 -7.209251e+00 -2.383352e-01 -1.464086e-01 > Atom momenta: 1 C 9.318594e-02 -2.693303e-03 -3.518728e-05 7.764596e+00 -2.244159e-01 -2.931934e-03 > Atom momenta: 2 H -4.177537e-02 7.634241e-02 2.270027e-04 -3.480878e+00 6.361131e+00 1.891470e-02 > Atom momenta: 3 H -3.920494e-02 -3.455553e-02 -6.102534e-02 -3.266700e+00 -2.879294e+00 -5.084857e+00 > Atom momenta: 4 H -4.044168e-02 -3.569803e-02 6.201764e-02 -3.369750e+00 -2.974492e+00 5.167538e+00 > Atom momenta: 5 H 3.821619e-02 4.123922e-02 -7.015031e-02 3.184314e+00 3.436204e+00 -5.845183e+00 > Atom momenta: 6 H 3.688286e-02 4.161500e-02 7.082128e-02 3.073216e+00 3.467515e+00 5.901090e+00 > Atom momenta: 7 H 3.965803e-02 -8.338941e-02 -9.796684e-05 3.304453e+00 -6.948313e+00 -8.162958e-03 < Energy of MO: 0 occ -1.385877e+00 -3.771193e+01 < Energy of MO: 1 occ -9.500903e-01 -2.585348e+01 < Energy of MO: 2 occ -6.893140e-01 -1.875734e+01 < Energy of MO: 3 occ -6.823173e-01 -1.856695e+01 < Energy of MO: 4 occ -5.645657e-01 -1.536274e+01 < Energy of MO: 5 occ -4.969813e-01 -1.352366e+01 < Energy of MO: 6 occ -4.885768e-01 -1.329496e+01 < Energy of MO: 7 unocc 1.382245e-01 3.761309e+00 < Energy of MO: 8 unocc 1.629479e-01 4.434073e+00 < Energy of MO: 9 unocc 2.495726e-01 6.791271e+00 < Energy of MO: 10 unocc 2.547066e-01 6.930975e+00 < Energy of MO: 11 unocc 2.598871e-01 7.071944e+00 < Energy of MO: 12 unocc 2.620296e-01 7.130245e+00 < Energy of MO: 13 unocc 3.411599e-01 9.283509e+00 > Energy of MO: 0 occ -3.391481e+00 -9.228764e+01 > Energy of MO: 1 occ -2.909198e+00 -7.916393e+01 > Energy of MO: 2 occ -2.780678e+00 -7.566672e+01 > Energy of MO: 3 occ -2.776282e+00 -7.554709e+01 > Energy of MO: 4 occ -2.554023e+00 -6.949907e+01 > Energy of MO: 5 occ -2.288060e+00 -6.226178e+01 > Energy of MO: 6 occ -2.281427e+00 -6.208128e+01 > Energy of MO: 7 unocc -2.083525e+00 -5.669604e+01 > Energy of MO: 8 unocc -1.990291e+00 -5.415900e+01 > Energy of MO: 9 unocc -1.989444e+00 -5.413595e+01 > Energy of MO: 10 unocc -1.814601e+00 -4.937820e+01 > Energy of MO: 11 unocc -1.658915e+00 -4.514173e+01 > Energy of MO: 12 unocc -1.640654e+00 -4.464482e+01 > Energy of MO: 13 unocc -1.630568e+00 -4.437037e+01 < Electronic energy(SCF): -5.388153e+00 -1.466203e+02 > Electronic energy(SCF): 1.244464e+01 3.386385e+02 < Core repulsion energy: 2.661253e+01 7.241697e+02 > Core repulsion energy: 2.653413e+01 7.220363e+02 < Total Dipole moment(SCF): 1.296978e-01 -2.677152e-02 -9.085457e-03 1.327433e-01 3.296589e-01 -6.804643e-02 -2.309293e-02 3.373998e-01 > Total Dipole moment(SCF): 6.920736e+00 -1.577469e-01 1.142520e-03 6.922534e+00 1.759076e+01 -4.009526e-01 2.903996e-03 1.759533e+01 < Electronic Dipole moment(SCF): 1.573867e-01 -1.590048e-02 4.849520e-03 1.582621e-01 4.000371e-01 -4.041500e-02 1.232625e-02 4.022623e-01 > Electronic Dipole moment(SCF): 6.949529e+00 -1.473349e-01 1.498866e-02 6.951106e+00 1.766394e+01 -3.744880e-01 3.809739e-02 1.766795e+01 < Core Dipole moment: -2.768888e-02 -1.087104e-02 -1.393498e-02 3.284870e-02 -7.037814e-02 -2.763143e-02 -3.541918e-02 8.349309e-02 > Core Dipole moment: -2.879276e-02 -1.041198e-02 -1.384614e-02 3.360280e-02 -7.318391e-02 -2.646461e-02 -3.519339e-02 8.540981e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -5.060503e-02 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -5.166965e-02 < Mulliken charge(SCF): 0 2 H 1.000000e+00 2.292281e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 1.186639e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 1.451636e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 1.542846e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 1.562094e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 2.191973e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -5.425870e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.797415e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Excitation energies: 1 4.260392e-01 1.159321e+01 9.851030e-01 (6 -> 7) < Excitation energies: 2 4.339337e-01 1.180803e+01 9.849067e-01 (5 -> 7) < Excitation energies: 3 4.484170e-01 1.220214e+01 9.815474e-01 (6 -> 8) < Excitation energies: 4 4.551036e-01 1.238410e+01 9.781327e-01 (5 -> 8) < Excitation energies: 5 4.972442e-01 1.353081e+01 9.919761e-01 (4 -> 7) < Excitation energies: 6 5.076393e-01 1.381368e+01 9.550179e-01 (4 -> 8) < Excitation energies: 7 5.150696e-01 1.401587e+01 6.835488e-01 (6 -> 12) < Excitation energies: 8 5.189561e-01 1.412163e+01 -7.036664e-01 (6 -> 11) < Excitation energies: 9 5.333794e-01 1.451411e+01 -6.351875e-01 (6 -> 9) < Excitation energies: 10 5.357110e-01 1.457756e+01 6.658947e-01 (6 -> 12) < Excitation energies: 11 5.380455e-01 1.464108e+01 -6.315501e-01 (6 -> 10) < Excitation energies: 12 5.450164e-01 1.483077e+01 6.376375e-01 (6 -> 11) < Excitation energies: 13 5.714321e-01 1.554958e+01 6.651196e-01 (5 -> 11) < Excitation energies: 14 5.736649e-01 1.561034e+01 8.712013e-01 (4 -> 9) < Excitation energies: 15 5.776495e-01 1.571877e+01 8.812772e-01 (4 -> 10) < Excitation energies: 16 5.836649e-01 1.588246e+01 -6.676326e-01 (4 -> 11) < Excitation energies: 17 5.841445e-01 1.589551e+01 6.876769e-01 (4 -> 12) < Excitation energies: 18 6.000235e-01 1.632760e+01 7.919938e-01 (6 -> 13) < Excitation energies: 19 6.041774e-01 1.644063e+01 6.485733e-01 (5 -> 12) < Excitation energies: 20 6.135264e-01 1.669504e+01 7.710598e-01 (5 -> 13) < Excitation energies: 21 6.172666e-01 1.679681e+01 9.853694e-01 (3 -> 7) < Excitation energies: 22 6.241820e-01 1.698499e+01 9.840740e-01 (2 -> 7) < Excitation energies: 23 6.507421e-01 1.770773e+01 9.463757e-01 (3 -> 8) < Excitation energies: 24 6.568026e-01 1.787265e+01 9.442543e-01 (2 -> 8) < Excitation energies: 25 7.047397e-01 1.917710e+01 6.903446e-01 (4 -> 13) < Excitation energies: 26 7.214154e-01 1.963087e+01 -6.665994e-01 (2 -> 9) < Excitation energies: 27 7.252271e-01 1.973459e+01 -6.968227e-01 (3 -> 11) < Excitation energies: 28 7.342259e-01 1.997946e+01 5.997846e-01 (3 -> 9) < Excitation energies: 29 7.350573e-01 2.000209e+01 7.487950e-01 (3 -> 12) < Excitation energies: 30 7.360892e-01 2.003017e+01 6.233117e-01 (2 -> 12) < Excitation energies: 31 7.373973e-01 2.006576e+01 6.673651e-01 (3 -> 11) < Excitation energies: 32 7.819830e-01 2.127901e+01 6.429805e-01 (2 -> 11) < Excitation energies: 33 7.845831e-01 2.134976e+01 9.840150e-01 (3 -> 13) < Excitation energies: 34 7.932756e-01 2.158630e+01 9.474433e-01 (2 -> 13) < Excitation energies: 35 8.221722e-01 2.237262e+01 5.790518e-01 (4 -> 13) < Excitation energies: 36 9.047589e-01 2.461994e+01 9.106500e-01 (1 -> 7) < Excitation energies: 37 9.580327e-01 2.606961e+01 8.861797e-01 (1 -> 8) < Excitation energies: 38 9.994774e-01 2.719738e+01 9.951497e-01 (1 -> 9) < Excitation energies: 39 1.004601e+00 2.733681e+01 9.948695e-01 (1 -> 10) < Excitation energies: 40 1.010232e+00 2.749003e+01 9.894654e-01 (1 -> 11) < Excitation energies: 41 1.012634e+00 2.755539e+01 9.888103e-01 (1 -> 12) < Excitation energies: 42 1.084777e+00 2.951853e+01 9.740520e-01 (1 -> 13) < Excitation energies: 43 1.346355e+00 3.663647e+01 9.740831e-01 (0 -> 7) < Excitation energies: 44 1.352156e+00 3.679433e+01 9.929298e-01 (0 -> 8) < Excitation energies: 45 1.430903e+00 3.893718e+01 9.027859e-01 (0 -> 9) < Excitation energies: 46 1.438442e+00 3.914232e+01 8.926153e-01 (0 -> 10) < Excitation energies: 47 1.441397e+00 3.922273e+01 8.922421e-01 (0 -> 12) < Excitation energies: 48 1.445587e+00 3.933674e+01 9.046816e-01 (0 -> 11) < Excitation energies: 49 1.547229e+00 4.210259e+01 9.838509e-01 (0 -> 13) > Excitation energies: 1 1.396949e-01 3.801322e+00 9.662880e-01 (6 -> 7) > Excitation energies: 2 1.472068e-01 4.005734e+00 2.908577e-02 (6 -> 7) > Excitation energies: 3 2.631601e-01 7.161007e+00 9.965599e-01 (6 -> 9) > Excitation energies: 4 2.656114e-01 7.227713e+00 9.384972e-01 (6 -> 8) > Excitation energies: 5 2.706538e-01 7.364923e+00 1.925243e-02 (6 -> 8) > Excitation energies: 6 2.736608e-01 7.446748e+00 9.598234e-01 (6 -> 10) > Excitation energies: 7 2.741160e-01 7.459134e+00 3.388160e-01 (6 -> 8) > Excitation energies: 8 2.823073e-01 7.682034e+00 2.256988e-01 (5 -> 7) > Excitation energies: 9 4.156471e-01 1.131042e+01 9.791972e-01 (6 -> 11) > Excitation energies: 10 4.247050e-01 1.155690e+01 -1.064373e-01 (5 -> 7) > Excitation energies: 11 4.415640e-01 1.201566e+01 -5.919328e-02 (6 -> 12) > Excitation energies: 12 4.428806e-01 1.205149e+01 7.568406e-01 (6 -> 13) > Excitation energies: 13 4.504209e-01 1.225667e+01 7.111053e-01 (6 -> 12) > Excitation energies: 14 4.507715e-01 1.226621e+01 7.489146e-01 (5 -> 12) > Excitation energies: 15 5.460626e-01 1.485924e+01 1.076428e-02 (5 -> 13) > Excitation energies: 16 5.462067e-01 1.486316e+01 9.614008e-01 (4 -> 8) > Excitation energies: 17 5.842614e-01 1.589869e+01 4.287731e-01 (5 -> 13) > Excitation energies: 18 6.194435e-01 1.685605e+01 -6.307816e-01 (4 -> 10) > Excitation energies: 19 6.918079e-01 1.882520e+01 1.496256e-02 (6 -> 11) > Excitation energies: 20 6.961899e-01 1.894444e+01 1.499521e-02 (5 -> 11) > Excitation energies: 21 7.819861e-01 2.127909e+01 9.829040e-01 (4 -> 12) > Excitation energies: 22 7.853845e-01 2.137157e+01 9.447402e-03 (4 -> 11) > Excitation energies: 23 7.862008e-01 2.139378e+01 7.657304e-03 (6 -> 9) > Excitation energies: 24 7.897728e-01 2.149098e+01 1.441111e-01 (4 -> 13) > Excitation energies: 25 7.898870e-01 2.149409e+01 9.463389e-01 (4 -> 13) > Excitation energies: 26 7.906019e-01 2.151355e+01 1.326470e-01 (4 -> 13) > Excitation energies: 27 8.094053e-01 2.202522e+01 -5.978659e-02 (4 -> 10) > Excitation energies: 28 9.095259e-01 2.474966e+01 2.463818e-02 (4 -> 8) > Excitation energies: 29 9.098325e-01 2.475800e+01 5.071798e-02 (4 -> 11) > Excitation energies: 30 9.231459e-01 2.512028e+01 7.028001e-01 (4 -> 11) > Excitation energies: 31 9.582539e-01 2.607562e+01 9.987408e-01 (3 -> 10) > Excitation energies: 32 9.631607e-01 2.620915e+01 9.928376e-01 (2 -> 10) > Excitation energies: 33 1.113711e+00 3.030586e+01 9.987976e-01 (3 -> 11) > Excitation energies: 34 1.117642e+00 3.041282e+01 9.810260e-01 (2 -> 11) > Excitation energies: 35 1.125437e+00 3.062495e+01 8.339233e-01 (3 -> 12) > Excitation energies: 36 1.136015e+00 3.091278e+01 9.574785e-01 (2 -> 12) > Excitation energies: 37 1.140870e+00 3.104490e+01 7.601703e-01 (3 -> 13) > Excitation energies: 38 1.143452e+00 3.111515e+01 7.325880e-01 (2 -> 13) > Excitation energies: 39 1.179523e+00 3.209671e+01 3.905616e-01 (1 -> 10) > Excitation energies: 40 1.209773e+00 3.291986e+01 1.557518e-01 (4 -> 12) > Excitation energies: 41 1.217677e+00 3.313494e+01 -2.915501e-01 (1 -> 11) > Excitation energies: 42 1.231050e+00 3.349884e+01 -5.358800e-01 (1 -> 11) > Excitation energies: 43 1.301056e+00 3.540382e+01 9.974396e-01 (0 -> 7) > Excitation energies: 44 1.396783e+00 3.800870e+01 9.992788e-01 (0 -> 8) > Excitation energies: 45 1.397405e+00 3.802562e+01 9.992324e-01 (0 -> 9) > Excitation energies: 46 1.593707e+00 4.336733e+01 9.746501e-01 (0 -> 10) > Excitation energies: 47 1.711789e+00 4.658052e+01 9.913852e-01 (0 -> 11) > Excitation energies: 48 1.725180e+00 4.694491e+01 9.954871e-01 (0 -> 12) > Excitation energies: 49 1.735226e+00 4.721827e+01 9.950320e-01 (0 -> 13) < Total dipole moment: 0 1.296978e-01 -2.677152e-02 -9.085457e-03 1.327433e-01 3.296589e-01 -6.804643e-02 -2.309293e-02 3.373998e-01 < Total dipole moment: 1 2.276415e-01 -1.860704e-02 2.662238e-03 2.284162e-01 5.786071e-01 -4.729439e-02 6.766735e-03 5.805762e-01 < Total dipole moment: 2 1.422258e-01 -2.959285e-02 -8.926186e-03 1.455458e-01 3.615020e-01 -7.521755e-02 -2.268811e-02 3.699407e-01 < Total dipole moment: 3 2.575255e-01 -1.906447e-02 8.109860e-04 2.582315e-01 6.545647e-01 -4.845706e-02 2.061321e-03 6.563591e-01 < Total dipole moment: 4 1.756468e-01 -2.955574e-02 -1.061358e-02 1.784320e-01 4.464496e-01 -7.512320e-02 -2.697704e-02 4.535290e-01 < Total dipole moment: 5 2.005511e-01 -4.241012e-02 -1.897070e-02 2.058622e-01 5.097502e-01 -1.077958e-01 -4.821871e-02 5.232497e-01 < Total dipole moment: 6 2.212543e-01 -4.047827e-02 -1.924860e-02 2.257487e-01 5.623724e-01 -1.028855e-01 -4.892506e-02 5.737960e-01 < Total dipole moment: 7 -1.554907e-01 -2.327769e-02 -2.056468e-04 1.572236e-01 -3.952181e-01 -5.916599e-02 -5.227020e-04 3.996226e-01 < Total dipole moment: 8 5.232094e-01 -1.102726e-02 6.447004e-03 5.233653e-01 1.329866e+00 -2.802850e-02 1.638665e-02 1.330262e+00 < Total dipole moment: 9 -9.778308e-02 -2.282548e-02 -1.817234e-03 1.004283e-01 -2.485398e-01 -5.801659e-02 -4.618949e-03 2.552632e-01 < Total dipole moment: 10 -1.335637e-02 -8.864541e-04 -1.290505e-04 1.338638e-02 -3.394852e-02 -2.253142e-03 -3.280138e-04 3.402479e-02 < Total dipole moment: 11 4.660265e-01 -4.634536e-03 4.479224e-06 4.660496e-01 1.184522e+00 -1.177982e-02 1.138505e-05 1.184580e+00 < Total dipole moment: 12 4.433282e-01 -1.730955e-02 1.953421e-03 4.436703e-01 1.126828e+00 -4.399651e-02 4.965103e-03 1.127698e+00 < Total dipole moment: 13 2.820044e-01 -5.155032e-02 2.974897e-03 2.866928e-01 7.167838e-01 -1.310279e-01 7.561435e-03 7.287006e-01 < Total dipole moment: 14 -1.812930e-01 -1.142331e-01 -2.935295e-02 2.162821e-01 -4.608010e-01 -2.903517e-01 -7.460777e-02 5.497345e-01 < Total dipole moment: 15 6.923327e-01 5.864479e-02 -2.572168e-02 6.952880e-01 1.759734e+00 1.490602e-01 -6.537801e-02 1.767246e+00 < Total dipole moment: 16 2.749366e-01 -3.587292e-02 6.071217e-03 2.773335e-01 6.988193e-01 -9.117989e-02 1.543150e-02 7.049116e-01 < Total dipole moment: 17 1.534415e-01 -1.386900e-03 4.433420e-03 1.535118e-01 3.900094e-01 -3.525149e-03 1.126863e-02 3.901881e-01 < Total dipole moment: 18 3.349834e-01 -1.262394e-02 -3.841425e-03 3.352432e-01 8.514432e-01 -3.208687e-02 -9.763931e-03 8.521035e-01 < Total dipole moment: 19 5.212624e-03 1.604518e-02 4.738513e-03 1.752349e-02 1.324917e-02 4.078279e-02 1.204410e-02 4.454028e-02 < Total dipole moment: 20 3.502934e-01 -3.887843e-02 2.106355e-03 3.524506e-01 8.903572e-01 -9.881913e-02 5.353821e-03 8.958403e-01 < Total dipole moment: 21 -1.307077e-02 -5.528771e-02 -4.606389e-03 5.699820e-02 -3.322258e-02 -1.405274e-01 -1.170828e-02 1.448750e-01 < Total dipole moment: 22 4.015653e-02 -8.094064e-03 -2.437793e-02 4.766911e-02 1.020677e-01 -2.057306e-02 -6.196253e-02 1.211628e-01 < Total dipole moment: 23 4.939948e-02 -5.247505e-02 -5.527971e-03 7.228069e-02 1.255610e-01 -1.333783e-01 -1.405070e-02 1.837192e-01 < Total dipole moment: 24 9.506163e-02 -1.123285e-02 -2.378576e-02 9.863393e-02 2.416226e-01 -2.855106e-02 -6.045738e-02 2.507025e-01 < Total dipole moment: 25 1.216650e-01 -3.278487e-02 -1.434246e-02 1.268185e-01 3.092418e-01 -8.333083e-02 -3.645490e-02 3.223406e-01 < Total dipole moment: 26 -2.802189e-01 -3.766148e-02 -1.790932e-02 2.833051e-01 -7.122456e-01 -9.572596e-02 -4.552095e-02 7.200899e-01 < Total dipole moment: 27 2.506580e-01 -3.966769e-02 -5.315063e-03 2.538331e-01 6.371093e-01 -1.008252e-01 -1.350955e-02 6.451795e-01 < Total dipole moment: 28 -1.277550e-01 -5.583167e-02 -1.211765e-02 1.399477e-01 -3.247208e-01 -1.419100e-01 -3.079999e-02 3.557115e-01 < Total dipole moment: 29 -1.872638e-01 -2.620662e-03 -9.708475e-04 1.872846e-01 -4.759772e-01 -6.661059e-03 -2.467649e-03 4.760302e-01 < Total dipole moment: 30 1.379203e-01 2.730001e-02 -5.945943e-03 1.407219e-01 3.505585e-01 6.938971e-02 -1.511308e-02 3.576795e-01 < Total dipole moment: 31 3.894441e-01 -6.402744e-03 -8.750467e-03 3.895950e-01 9.898684e-01 -1.627415e-02 -2.224147e-02 9.902520e-01 < Total dipole moment: 32 2.033310e-01 -3.790404e-02 -7.174546e-03 2.069582e-01 5.168160e-01 -9.634247e-02 -1.823588e-02 5.260353e-01 < Total dipole moment: 33 1.176939e-01 -4.541571e-02 8.465365e-04 1.261553e-01 2.991482e-01 -1.154352e-01 2.151682e-03 3.206549e-01 < Total dipole moment: 34 1.777087e-01 -1.992717e-03 -1.734367e-02 1.785641e-01 4.516905e-01 -5.064982e-03 -4.408322e-02 4.538649e-01 < Total dipole moment: 35 1.051949e-01 -1.504995e-02 -1.185563e-02 1.069253e-01 2.673787e-01 -3.825315e-02 -3.013400e-02 2.717770e-01 < Total dipole moment: 36 1.377549e-01 -3.899549e-02 -1.339459e-02 1.437931e-01 3.501380e-01 -9.911668e-02 -3.404566e-02 3.654858e-01 < Total dipole moment: 37 1.472842e-01 -3.518188e-02 -1.520155e-02 1.521890e-01 3.743591e-01 -8.942344e-02 -3.863849e-02 3.868258e-01 < Total dipole moment: 38 -4.506131e-01 -1.434315e-01 -3.522325e-02 4.741998e-01 -1.145345e+00 -3.645667e-01 -8.952859e-02 1.205296e+00 < Total dipole moment: 39 7.309180e-01 8.134714e-02 -3.018727e-02 7.360501e-01 1.857809e+00 2.067638e-01 -7.672840e-02 1.870853e+00 < Total dipole moment: 40 4.798844e-01 -8.369447e-02 1.819444e-02 4.874678e-01 1.219745e+00 -2.127302e-01 4.624565e-02 1.239020e+00 < Total dipole moment: 41 -1.745205e-01 3.212329e-02 1.218347e-02 1.778700e-01 -4.435869e-01 8.164927e-02 3.096730e-02 4.521006e-01 < Total dipole moment: 42 2.555061e-01 -2.966153e-02 -9.083026e-03 2.573823e-01 6.494318e-01 -7.539209e-02 -2.308675e-02 6.542008e-01 < Total dipole moment: 43 7.616837e-02 -7.352073e-02 -3.079123e-02 1.102498e-01 1.936007e-01 -1.868711e-01 -7.826351e-02 2.802271e-01 < Total dipole moment: 44 1.094165e-01 -7.525446e-02 -3.272682e-02 1.367708e-01 2.781090e-01 -1.912778e-01 -8.318330e-02 3.476367e-01 < Total dipole moment: 45 -2.918158e-01 -1.381223e-01 -5.092289e-02 3.268446e-01 -7.417220e-01 -3.510720e-01 -1.294331e-01 8.307563e-01 < Total dipole moment: 46 4.477193e-01 6.260885e-03 -4.663136e-02 4.501847e-01 1.137989e+00 1.591358e-02 -1.185251e-01 1.144256e+00 < Total dipole moment: 47 -1.070662e-01 -2.293265e-02 -4.336573e-03 1.095805e-01 -2.721352e-01 -5.828900e-02 -1.102247e-02 2.785259e-01 < Total dipole moment: 48 3.161628e-01 -9.930811e-02 6.726621e-04 3.313932e-01 8.036058e-01 -2.524161e-01 1.709737e-03 8.423177e-01 < Total dipole moment: 49 2.036607e-01 -6.418696e-02 -2.553597e-02 2.150575e-01 5.176540e-01 -1.631470e-01 -6.490598e-02 5.466218e-01 > Total dipole moment: 0 6.920736e+00 -1.577469e-01 1.142520e-03 6.922534e+00 1.759076e+01 -4.009526e-01 2.903996e-03 1.759533e+01 > Total dipole moment: 1 8.227895e+00 -1.843362e-01 9.740085e-03 8.229966e+00 2.091323e+01 -4.685360e-01 2.475683e-02 2.091849e+01 > Total dipole moment: 2 6.921920e+00 -1.577710e-01 1.150310e-03 6.923718e+00 1.759377e+01 -4.010139e-01 2.923797e-03 1.759834e+01 > Total dipole moment: 3 8.144123e+00 -1.732428e-01 6.510304e-03 8.145968e+00 2.070030e+01 -4.403395e-01 1.654755e-02 2.070499e+01 > Total dipole moment: 4 8.008678e+00 -1.822000e-01 7.896321e-03 8.010755e+00 2.035603e+01 -4.631064e-01 2.007045e-02 2.036131e+01 > Total dipole moment: 5 6.921500e+00 -1.577611e-01 1.146701e-03 6.923298e+00 1.759270e+01 -4.009887e-01 2.914624e-03 1.759727e+01 > Total dipole moment: 6 7.240364e+00 -1.749110e-01 1.758239e-03 7.242477e+00 1.840317e+01 -4.445796e-01 4.469000e-03 1.840854e+01 > Total dipole moment: 7 7.063681e+00 -1.612278e-01 2.020615e-03 7.065521e+00 1.795409e+01 -4.098004e-01 5.135893e-03 1.795877e+01 > Total dipole moment: 8 6.992605e+00 -1.585713e-01 1.251113e-03 6.994403e+00 1.777343e+01 -4.030480e-01 3.180012e-03 1.777800e+01 > Total dipole moment: 9 7.278620e+00 -2.794601e-01 -3.554431e-02 7.284069e+00 1.850041e+01 -7.103169e-01 -9.034465e-02 1.851426e+01 > Total dipole moment: 10 6.938594e+00 -1.600403e-01 1.065178e-03 6.940440e+00 1.763615e+01 -4.067820e-01 2.707412e-03 1.764084e+01 > Total dipole moment: 11 6.922857e+00 -1.588041e-01 1.160239e-03 6.924679e+00 1.759615e+01 -4.036398e-01 2.949033e-03 1.760078e+01 > Total dipole moment: 12 7.074172e+00 5.773823e-02 2.660604e-02 7.074458e+00 1.798076e+01 1.467560e-01 6.762582e-02 1.798148e+01 > Total dipole moment: 13 7.038257e+00 -3.316199e-01 8.523650e-04 7.046065e+00 1.788947e+01 -8.428938e-01 2.166496e-03 1.790931e+01 > Total dipole moment: 14 7.144173e+00 -2.083804e-01 1.298217e-02 7.147223e+00 1.815868e+01 -5.296504e-01 3.299738e-02 1.816643e+01 > Total dipole moment: 15 6.920790e+00 -1.577278e-01 1.146503e-03 6.922588e+00 1.759090e+01 -4.009042e-01 2.914120e-03 1.759547e+01 > Total dipole moment: 16 7.972758e+00 -1.906482e-01 3.920028e-04 7.975037e+00 2.026473e+01 -4.845795e-01 9.963719e-04 2.027053e+01 > Total dipole moment: 17 7.001081e+00 -1.388165e-01 7.285694e-03 7.002461e+00 1.779498e+01 -3.528365e-01 1.851839e-02 1.779848e+01 > Total dipole moment: 18 7.090346e+00 -1.495236e-01 4.774320e-03 7.091924e+00 1.802187e+01 -3.800512e-01 1.213511e-02 1.802588e+01 > Total dipole moment: 19 6.921045e+00 -1.577794e-01 1.134310e-03 6.922843e+00 1.759154e+01 -4.010354e-01 2.883129e-03 1.759612e+01 > Total dipole moment: 20 6.921046e+00 -1.577734e-01 1.131775e-03 6.922844e+00 1.759155e+01 -4.010200e-01 2.876685e-03 1.759612e+01 > Total dipole moment: 21 7.026959e+00 -5.152289e-01 -1.071896e-02 7.045830e+00 1.786075e+01 -1.309582e+00 -2.724489e-02 1.790872e+01 > Total dipole moment: 22 6.920843e+00 -1.577471e-01 1.140366e-03 6.922640e+00 1.759103e+01 -4.009531e-01 2.898522e-03 1.759560e+01 > Total dipole moment: 23 6.920826e+00 -1.577527e-01 1.142818e-03 6.922624e+00 1.759099e+01 -4.009675e-01 2.904754e-03 1.759556e+01 > Total dipole moment: 24 6.924622e+00 -1.502176e-01 1.840237e-03 6.926251e+00 1.760064e+01 -3.818152e-01 4.677417e-03 1.760478e+01 > Total dipole moment: 25 7.082640e+00 1.682375e-01 3.168946e-02 7.084709e+00 1.800228e+01 4.276171e-01 8.054658e-02 1.800754e+01 > Total dipole moment: 26 6.923882e+00 -1.512792e-01 1.763607e-03 6.925535e+00 1.759876e+01 -3.845135e-01 4.482644e-03 1.760296e+01 > Total dipole moment: 27 6.924537e+00 -1.579143e-01 1.084792e-03 6.926337e+00 1.760042e+01 -4.013782e-01 2.757268e-03 1.760500e+01 > Total dipole moment: 28 6.921619e+00 -1.578994e-01 1.121897e-03 6.923420e+00 1.759300e+01 -4.013404e-01 2.851578e-03 1.759758e+01 > Total dipole moment: 29 6.922355e+00 -1.581366e-01 1.027325e-03 6.924161e+00 1.759487e+01 -4.019434e-01 2.611199e-03 1.759946e+01 > Total dipole moment: 30 7.081647e+00 -2.142411e-01 -1.950070e-02 7.084914e+00 1.799976e+01 -5.445466e-01 -4.956586e-02 1.800806e+01 > Total dipole moment: 31 6.213390e+00 -1.513266e-01 -4.853972e-03 6.215234e+00 1.579286e+01 -3.846339e-01 -1.233757e-02 1.579755e+01 > Total dipole moment: 32 6.223045e+00 -1.468966e-01 -4.099514e-03 6.224780e+00 1.581741e+01 -3.733740e-01 -1.041993e-02 1.582182e+01 > Total dipole moment: 33 6.307672e+00 -2.614656e-01 -4.390977e-02 6.313242e+00 1.603251e+01 -6.645795e-01 -1.116075e-01 1.604666e+01 > Total dipole moment: 34 6.320667e+00 -2.572493e-01 -4.168170e-02 6.326038e+00 1.606554e+01 -6.538626e-01 -1.059443e-01 1.607919e+01 > Total dipole moment: 35 6.307697e+00 -3.752448e-01 -4.837016e-03 6.318851e+00 1.603257e+01 -9.537774e-01 -1.229447e-02 1.606092e+01 > Total dipole moment: 36 6.165562e+00 -4.807259e-01 -7.492140e-03 6.184279e+00 1.567130e+01 -1.221884e+00 -1.904313e-02 1.571887e+01 > Total dipole moment: 37 6.239316e+00 1.253994e-01 3.103679e-02 6.240653e+00 1.585876e+01 3.187334e-01 7.888767e-02 1.586216e+01 > Total dipole moment: 38 6.236065e+00 1.982804e-01 3.611894e-02 6.239321e+00 1.585050e+01 5.039787e-01 9.180521e-02 1.585878e+01 > Total dipole moment: 39 6.799744e+00 -1.508123e-01 -8.907841e-04 6.801416e+00 1.728323e+01 -3.833268e-01 -2.264148e-03 1.728748e+01 > Total dipole moment: 40 6.918466e+00 -1.680463e-01 3.520248e-04 6.920506e+00 1.758499e+01 -4.271311e-01 8.947580e-04 1.759018e+01 > Total dipole moment: 41 6.879739e+00 -1.611694e-01 -2.024757e-03 6.881627e+00 1.748655e+01 -4.096518e-01 -5.146421e-03 1.749135e+01 > Total dipole moment: 42 6.647866e+00 -1.277024e-01 -6.959122e-03 6.649096e+00 1.689719e+01 -3.245873e-01 -1.768833e-02 1.690032e+01 > Total dipole moment: 43 7.506968e+00 -1.685278e-01 3.292465e-03 7.508860e+00 1.908081e+01 -4.283550e-01 8.368613e-03 1.908562e+01 > Total dipole moment: 44 7.342747e+00 -1.674627e-01 1.913377e-03 7.344657e+00 1.866341e+01 -4.256478e-01 4.863321e-03 1.866826e+01 > Total dipole moment: 45 7.340098e+00 -1.552929e-01 -3.477771e-04 7.341740e+00 1.865667e+01 -3.947153e-01 -8.839613e-04 1.866085e+01 > Total dipole moment: 46 6.398497e+00 -1.565486e-01 -5.199551e-03 6.400414e+00 1.626336e+01 -3.979070e-01 -1.321594e-02 1.626823e+01 > Total dipole moment: 47 6.462916e+00 -2.635793e-01 -4.358120e-02 6.468436e+00 1.642710e+01 -6.699520e-01 -1.107724e-01 1.644113e+01 > Total dipole moment: 48 6.315201e+00 -5.009140e-01 -9.261115e-03 6.335043e+00 1.605164e+01 -1.273197e+00 -2.353941e-02 1.610208e+01 > Total dipole moment: 49 6.377511e+00 2.369793e-01 3.861796e-02 6.382029e+00 1.621002e+01 6.023413e-01 9.815707e-02 1.622150e+01 < Electronic dipole moment: 0 1.573867e-01 -1.590048e-02 4.849520e-03 1.582621e-01 4.000371e-01 -4.041500e-02 1.232625e-02 4.022623e-01 < Electronic dipole moment: 1 2.553304e-01 -7.736001e-03 1.659721e-02 2.559862e-01 6.489852e-01 -1.966296e-02 4.218592e-02 6.506521e-01 < Electronic dipole moment: 2 1.699147e-01 -1.872181e-02 5.008791e-03 1.710163e-01 4.318801e-01 -4.758612e-02 1.273108e-02 4.346803e-01 < Electronic dipole moment: 3 2.852144e-01 -8.193431e-03 1.474596e-02 2.857128e-01 7.249428e-01 -2.082563e-02 3.748051e-02 7.262097e-01 < Electronic dipole moment: 4 2.033356e-01 -1.868470e-02 3.321393e-03 2.042193e-01 5.168278e-01 -4.749177e-02 8.442140e-03 5.190739e-01 < Electronic dipole moment: 5 2.282400e-01 -3.153908e-02 -5.035720e-03 2.304638e-01 5.801284e-01 -8.016436e-02 -1.279953e-02 5.857808e-01 < Electronic dipole moment: 6 2.489432e-01 -2.960724e-02 -5.313618e-03 2.507539e-01 6.327505e-01 -7.525410e-02 -1.350587e-02 6.373530e-01 < Electronic dipole moment: 7 -1.278018e-01 -1.240665e-02 1.372933e-02 1.291345e-01 -3.248400e-01 -3.153456e-02 3.489648e-02 3.282273e-01 < Electronic dipole moment: 8 5.508983e-01 -1.562202e-04 2.038198e-02 5.512752e-01 1.400244e+00 -3.970722e-04 5.180584e-02 1.401202e+00 < Electronic dipole moment: 9 -7.009419e-02 -1.195444e-02 1.211774e-02 7.213144e-02 -1.781617e-01 -3.038516e-02 3.080024e-02 1.833399e-01 < Electronic dipole moment: 10 1.433251e-02 9.984585e-03 1.380593e-02 2.226469e-02 3.642962e-02 2.537829e-02 3.509117e-02 5.659121e-02 < Electronic dipole moment: 11 4.937154e-01 6.236504e-03 1.393946e-02 4.939515e-01 1.254900e+00 1.585161e-02 3.543057e-02 1.255500e+00 < Electronic dipole moment: 12 4.710171e-01 -6.438514e-03 1.588840e-02 4.713290e-01 1.197206e+00 -1.636507e-02 4.038429e-02 1.197999e+00 < Electronic dipole moment: 13 3.096933e-01 -4.067928e-02 1.690987e-02 3.128109e-01 7.871620e-01 -1.033964e-01 4.298062e-02 7.950862e-01 < Electronic dipole moment: 14 -1.536041e-01 -1.033621e-01 -1.541797e-02 1.857839e-01 -3.904229e-01 -2.627203e-01 -3.918858e-02 4.722157e-01 < Electronic dipole moment: 15 7.200216e-01 6.951583e-02 -1.178671e-02 7.234656e-01 1.830113e+00 1.766917e-01 -2.995883e-02 1.838866e+00 < Electronic dipole moment: 16 3.026255e-01 -2.500188e-02 2.000619e-02 3.043149e-01 7.691975e-01 -6.354846e-02 5.085068e-02 7.734914e-01 < Electronic dipole moment: 17 1.811304e-01 9.484139e-03 1.836840e-02 1.823062e-01 4.603876e-01 2.410628e-02 4.668782e-02 4.633763e-01 < Electronic dipole moment: 18 3.626723e-01 -1.752903e-03 1.009355e-02 3.628170e-01 9.218213e-01 -4.455437e-03 2.565525e-02 9.221890e-01 < Electronic dipole moment: 19 3.290151e-02 2.691622e-02 1.867349e-02 4.642942e-02 8.362731e-02 6.841422e-02 4.746328e-02 1.180118e-01 < Electronic dipole moment: 20 3.779823e-01 -2.800739e-02 1.604133e-02 3.793578e-01 9.607354e-01 -7.118770e-02 4.077301e-02 9.642316e-01 < Electronic dipole moment: 21 1.461812e-02 -4.441667e-02 9.328588e-03 4.768179e-02 3.715555e-02 -1.128959e-01 2.371091e-02 1.211950e-01 < Electronic dipole moment: 22 6.784542e-02 2.776975e-03 -1.044295e-02 6.870056e-02 1.724459e-01 7.058367e-03 -2.654335e-02 1.746194e-01 < Electronic dipole moment: 23 7.708836e-02 -4.160401e-02 8.407005e-03 8.800106e-02 1.959391e-01 -1.057469e-01 2.136848e-02 2.236764e-01 < Electronic dipole moment: 24 1.227505e-01 -3.618081e-04 -9.850782e-03 1.231457e-01 3.120007e-01 -9.196246e-04 -2.503819e-02 3.130051e-01 < Electronic dipole moment: 25 1.493539e-01 -2.191383e-02 -4.074818e-04 1.509536e-01 3.796199e-01 -5.569940e-02 -1.035716e-03 3.836858e-01 < Electronic dipole moment: 26 -2.525300e-01 -2.679044e-02 -3.974340e-03 2.539782e-01 -6.418675e-01 -6.809453e-02 -1.010177e-02 6.455484e-01 < Electronic dipole moment: 27 2.783469e-01 -2.879665e-02 8.619914e-03 2.799653e-01 7.074875e-01 -7.319379e-02 2.190964e-02 7.116009e-01 < Electronic dipole moment: 28 -1.000661e-01 -4.496063e-02 1.817332e-03 1.097177e-01 -2.543427e-01 -1.142785e-01 4.619197e-03 2.788747e-01 < Electronic dipole moment: 29 -1.595749e-01 8.250377e-03 1.296413e-02 1.603131e-01 -4.055990e-01 2.097037e-02 3.295154e-02 4.074753e-01 < Electronic dipole moment: 30 1.656092e-01 3.817105e-02 7.989034e-03 1.701389e-01 4.209367e-01 9.702114e-02 2.030610e-02 4.324501e-01 < Electronic dipole moment: 31 4.171330e-01 4.468295e-03 5.184510e-03 4.171891e-01 1.060247e+00 1.135728e-02 1.317771e-02 1.060389e+00 < Electronic dipole moment: 32 2.310199e-01 -2.703300e-02 6.760431e-03 2.326944e-01 5.871941e-01 -6.871104e-02 1.718330e-02 5.914502e-01 < Electronic dipole moment: 33 1.453828e-01 -3.454467e-02 1.478151e-02 1.501599e-01 3.695264e-01 -8.780381e-02 3.757087e-02 3.816684e-01 < Electronic dipole moment: 34 2.053976e-01 8.878322e-03 -3.408693e-03 2.056176e-01 5.220687e-01 2.256645e-02 -8.664035e-03 5.226280e-01 < Electronic dipole moment: 35 1.328837e-01 -4.178906e-03 2.079350e-03 1.329657e-01 3.377568e-01 -1.062172e-02 5.285182e-03 3.379651e-01 < Electronic dipole moment: 36 1.654437e-01 -2.812445e-02 5.403875e-04 1.678181e-01 4.205161e-01 -7.148525e-02 1.373528e-03 4.265511e-01 < Electronic dipole moment: 37 1.749731e-01 -2.431084e-02 -1.266570e-03 1.766584e-01 4.447372e-01 -6.179201e-02 -3.219301e-03 4.490210e-01 < Electronic dipole moment: 38 -4.229243e-01 -1.325605e-01 -2.128827e-02 4.437233e-01 -1.074966e+00 -3.369352e-01 -5.410941e-02 1.127832e+00 < Electronic dipole moment: 39 7.586068e-01 9.221818e-02 -1.625229e-02 7.643642e-01 1.928187e+00 2.343953e-01 -4.130921e-02 1.942820e+00 < Electronic dipole moment: 40 5.075733e-01 -7.282343e-02 3.212941e-02 5.137764e-01 1.290123e+00 -1.850987e-01 8.166484e-02 1.305890e+00 < Electronic dipole moment: 41 -1.468316e-01 4.299433e-02 2.611845e-02 1.552102e-01 -3.732088e-01 1.092807e-01 6.638649e-02 3.945051e-01 < Electronic dipole moment: 42 2.831950e-01 -1.879049e-02 4.851951e-03 2.838591e-01 7.198099e-01 -4.776066e-02 1.233243e-02 7.214981e-01 < Electronic dipole moment: 43 1.038573e-01 -6.264969e-02 -1.685625e-02 1.224559e-01 2.639789e-01 -1.592397e-01 -4.284432e-02 3.112519e-01 < Electronic dipole moment: 44 1.371054e-01 -6.438343e-02 -1.879185e-02 1.526310e-01 3.484871e-01 -1.636464e-01 -4.776412e-02 3.879495e-01 < Electronic dipole moment: 45 -2.641269e-01 -1.272513e-01 -3.698791e-02 2.955064e-01 -6.713438e-01 -3.234405e-01 -9.401391e-02 7.511025e-01 < Electronic dipole moment: 46 4.754082e-01 1.713192e-02 -3.269638e-02 4.768391e-01 1.208367e+00 4.354502e-02 -8.310593e-02 1.212004e+00 < Electronic dipole moment: 47 -7.937732e-02 -1.206161e-02 9.598404e-03 8.086019e-02 -2.017571e-01 -3.065757e-02 2.439671e-02 2.055261e-01 < Electronic dipole moment: 48 3.438517e-01 -8.843707e-02 1.460764e-02 3.553428e-01 8.739840e-01 -2.247847e-01 3.712892e-02 9.031914e-01 < Electronic dipole moment: 49 2.313496e-01 -5.331592e-02 -1.160099e-02 2.376969e-01 5.880321e-01 -1.355156e-01 -2.948679e-02 6.041653e-01 > Electronic dipole moment: 0 6.949529e+00 -1.473349e-01 1.498866e-02 6.951106e+00 1.766394e+01 -3.744880e-01 3.809739e-02 1.766795e+01 > Electronic dipole moment: 1 8.256688e+00 -1.739242e-01 2.358623e-02 8.258553e+00 2.098641e+01 -4.420714e-01 5.995022e-02 2.099115e+01 > Electronic dipole moment: 2 6.950713e+00 -1.473590e-01 1.499645e-02 6.952291e+00 1.766695e+01 -3.745493e-01 3.811719e-02 1.767097e+01 > Electronic dipole moment: 3 8.172916e+00 -1.628309e-01 2.035645e-02 8.174563e+00 2.077348e+01 -4.138749e-01 5.174094e-02 2.077767e+01 > Electronic dipole moment: 4 8.037471e+00 -1.717881e-01 2.174246e-02 8.039336e+00 2.042922e+01 -4.366418e-01 5.526384e-02 2.043396e+01 > Electronic dipole moment: 5 6.950293e+00 -1.473491e-01 1.499284e-02 6.951871e+00 1.766589e+01 -3.745241e-01 3.810802e-02 1.766990e+01 > Electronic dipole moment: 6 7.269157e+00 -1.644991e-01 1.560438e-02 7.271034e+00 1.847636e+01 -4.181150e-01 3.966239e-02 1.848113e+01 > Electronic dipole moment: 7 7.092473e+00 -1.508159e-01 1.586676e-02 7.094094e+00 1.802727e+01 -3.833358e-01 4.032928e-02 1.803139e+01 > Electronic dipole moment: 8 7.021397e+00 -1.481593e-01 1.509726e-02 7.022977e+00 1.784662e+01 -3.765834e-01 3.837340e-02 1.785063e+01 > Electronic dipole moment: 9 7.307412e+00 -2.690481e-01 -2.169817e-02 7.312396e+00 1.857359e+01 -6.838523e-01 -5.515126e-02 1.858626e+01 > Electronic dipole moment: 10 6.967387e+00 -1.496283e-01 1.491132e-02 6.969010e+00 1.770934e+01 -3.803174e-01 3.790080e-02 1.771346e+01 > Electronic dipole moment: 11 6.951650e+00 -1.483921e-01 1.500638e-02 6.953250e+00 1.766934e+01 -3.771752e-01 3.814242e-02 1.767340e+01 > Electronic dipole moment: 12 7.102965e+00 6.815021e-02 4.045218e-02 7.103407e+00 1.805394e+01 1.732206e-01 1.028192e-01 1.805506e+01 > Electronic dipole moment: 13 7.067050e+00 -3.212079e-01 1.469851e-02 7.074361e+00 1.796265e+01 -8.164292e-01 3.735989e-02 1.798124e+01 > Electronic dipole moment: 14 7.172966e+00 -1.979685e-01 2.682831e-02 7.175747e+00 1.823186e+01 -5.031858e-01 6.819077e-02 1.823893e+01 > Electronic dipole moment: 15 6.949583e+00 -1.473158e-01 1.499265e-02 6.951161e+00 1.766408e+01 -3.744396e-01 3.810751e-02 1.766809e+01 > Electronic dipole moment: 16 8.001551e+00 -1.802362e-01 1.423815e-02 8.003593e+00 2.033792e+01 -4.581149e-01 3.618976e-02 2.034311e+01 > Electronic dipole moment: 17 7.029874e+00 -1.284046e-01 2.113184e-02 7.031079e+00 1.786816e+01 -3.263719e-01 5.371178e-02 1.787122e+01 > Electronic dipole moment: 18 7.119139e+00 -1.391116e-01 1.862046e-02 7.120522e+00 1.809505e+01 -3.535866e-01 4.732851e-02 1.809857e+01 > Electronic dipole moment: 19 6.949837e+00 -1.473675e-01 1.498045e-02 6.951416e+00 1.766473e+01 -3.745708e-01 3.807652e-02 1.766874e+01 > Electronic dipole moment: 20 6.949839e+00 -1.473614e-01 1.497792e-02 6.951417e+00 1.766473e+01 -3.745554e-01 3.807008e-02 1.766874e+01 > Electronic dipole moment: 21 7.055751e+00 -5.048169e-01 3.127179e-03 7.073788e+00 1.793393e+01 -1.283117e+00 7.948497e-03 1.797978e+01 > Electronic dipole moment: 22 6.949635e+00 -1.473351e-01 1.498651e-02 6.951213e+00 1.766421e+01 -3.744885e-01 3.809191e-02 1.766822e+01 > Electronic dipole moment: 23 6.949619e+00 -1.473407e-01 1.498896e-02 6.951196e+00 1.766417e+01 -3.745029e-01 3.809815e-02 1.766818e+01 > Electronic dipole moment: 24 6.953415e+00 -1.398057e-01 1.568638e-02 6.954838e+00 1.767382e+01 -3.553506e-01 3.987081e-02 1.767744e+01 > Electronic dipole moment: 25 7.111433e+00 1.786495e-01 4.553560e-02 7.113822e+00 1.807546e+01 4.540817e-01 1.157400e-01 1.808154e+01 > Electronic dipole moment: 26 6.952675e+00 -1.408672e-01 1.560975e-02 6.954119e+00 1.767194e+01 -3.580489e-01 3.967604e-02 1.767561e+01 > Electronic dipole moment: 27 6.953329e+00 -1.475023e-01 1.493094e-02 6.954910e+00 1.767360e+01 -3.749136e-01 3.795066e-02 1.767762e+01 > Electronic dipole moment: 28 6.950412e+00 -1.474875e-01 1.496804e-02 6.951993e+00 1.766619e+01 -3.748758e-01 3.804497e-02 1.767021e+01 > Electronic dipole moment: 29 6.951148e+00 -1.477247e-01 1.487347e-02 6.952733e+00 1.766806e+01 -3.754787e-01 3.780459e-02 1.767209e+01 > Electronic dipole moment: 30 7.110440e+00 -2.038291e-01 -5.654561e-03 7.113363e+00 1.807294e+01 -5.180820e-01 -1.437246e-02 1.808037e+01 > Electronic dipole moment: 31 6.242182e+00 -1.409146e-01 8.992171e-03 6.243779e+00 1.586605e+01 -3.581693e-01 2.285582e-02 1.587011e+01 > Electronic dipole moment: 32 6.251838e+00 -1.364846e-01 9.746628e-03 6.253335e+00 1.589059e+01 -3.469094e-01 2.477346e-02 1.589440e+01 > Electronic dipole moment: 33 6.336465e+00 -2.510537e-01 -3.006362e-02 6.341508e+00 1.610569e+01 -6.381149e-01 -7.641412e-02 1.611851e+01 > Electronic dipole moment: 34 6.349460e+00 -2.468373e-01 -2.783556e-02 6.354317e+00 1.613872e+01 -6.273980e-01 -7.075094e-02 1.615107e+01 > Electronic dipole moment: 35 6.336490e+00 -3.648328e-01 9.009127e-03 6.346990e+00 1.610575e+01 -9.273128e-01 2.289892e-02 1.613244e+01 > Electronic dipole moment: 36 6.194355e+00 -4.703139e-01 6.354002e-03 6.212187e+00 1.574448e+01 -1.195419e+00 1.615027e-02 1.578981e+01 > Electronic dipole moment: 37 6.268109e+00 1.358113e-01 4.488293e-02 6.269740e+00 1.593195e+01 3.451980e-01 1.140811e-01 1.593609e+01 > Electronic dipole moment: 38 6.264858e+00 2.086924e-01 4.996508e-02 6.268532e+00 1.592368e+01 5.304433e-01 1.269986e-01 1.593302e+01 > Electronic dipole moment: 39 6.828536e+00 -1.404004e-01 1.295536e-02 6.829992e+00 1.735641e+01 -3.568622e-01 3.292924e-02 1.736011e+01 > Electronic dipole moment: 40 6.947259e+00 -1.576343e-01 1.419817e-02 6.949061e+00 1.765817e+01 -4.006665e-01 3.608815e-02 1.766276e+01 > Electronic dipole moment: 41 6.908531e+00 -1.507574e-01 1.182139e-02 6.910186e+00 1.755974e+01 -3.831872e-01 3.004697e-02 1.756394e+01 > Electronic dipole moment: 42 6.676658e+00 -1.172905e-01 6.887021e-03 6.677692e+00 1.697038e+01 -2.981227e-01 1.750506e-02 1.697300e+01 > Electronic dipole moment: 43 7.535761e+00 -1.581158e-01 1.713861e-02 7.537439e+00 1.915400e+01 -4.018904e-01 4.356201e-02 1.915826e+01 > Electronic dipole moment: 44 7.371540e+00 -1.570507e-01 1.575952e-02 7.373230e+00 1.873659e+01 -3.991832e-01 4.005671e-02 1.874088e+01 > Electronic dipole moment: 45 7.368890e+00 -1.448809e-01 1.349837e-02 7.370327e+00 1.872985e+01 -3.682507e-01 3.430943e-02 1.873351e+01 > Electronic dipole moment: 46 6.427290e+00 -1.461367e-01 8.646592e-03 6.428957e+00 1.633655e+01 -3.714424e-01 2.197745e-02 1.634078e+01 > Electronic dipole moment: 47 6.491709e+00 -2.531674e-01 -2.973506e-02 6.496712e+00 1.650028e+01 -6.434874e-01 -7.557899e-02 1.651300e+01 > Electronic dipole moment: 48 6.343994e+00 -4.905020e-01 4.585027e-03 6.362930e+00 1.612483e+01 -1.246732e+00 1.165398e-02 1.617296e+01 > Electronic dipole moment: 49 6.406304e+00 2.473912e-01 5.246410e-02 6.411293e+00 1.628320e+01 6.288059e-01 1.333505e-01 1.629589e+01 < Transition dipole moment: 0 -> 1 1.807988e-02 2.241151e-02 6.054682e-01 6.061526e-01 4.595449e-02 5.696439e-02 1.538947e+00 1.540686e+00 < Transition dipole moment: 0 -> 2 7.586609e-02 6.062701e-01 -1.938691e-02 6.113059e-01 1.928324e-01 1.540985e+00 -4.927662e-02 1.553785e+00 < Transition dipole moment: 0 -> 3 -4.736337e-03 -9.621166e-03 1.960521e-03 1.090153e-02 -1.203857e-02 -2.445457e-02 4.983149e-03 2.770893e-02 < Transition dipole moment: 0 -> 4 -1.435026e-03 3.726443e-02 -9.446885e-03 3.847000e-02 -3.647473e-03 9.471675e-02 -2.401159e-02 9.778100e-02 < Transition dipole moment: 0 -> 5 7.536674e-01 -6.496039e-02 -6.747981e-03 7.564919e-01 1.915632e+00 -1.651129e-01 -1.715166e-02 1.922811e+00 < Transition dipole moment: 0 -> 6 7.828396e-02 6.208027e-03 9.000725e-03 7.904385e-02 1.989780e-01 1.577923e-02 2.287756e-02 2.009095e-01 < Transition dipole moment: 0 -> 7 -1.424945e-03 -1.813400e-02 3.275680e-02 3.746839e-02 -3.621851e-03 -4.609205e-02 8.325949e-02 9.523517e-02 < Transition dipole moment: 0 -> 8 -1.319456e-03 -3.517089e-03 3.145726e-03 4.899640e-03 -3.353724e-03 -8.939551e-03 7.995640e-03 1.245365e-02 < Transition dipole moment: 0 -> 9 5.895027e-02 1.604975e-01 8.592747e-03 1.711970e-01 1.498367e-01 4.079441e-01 2.184059e-02 4.351395e-01 < Transition dipole moment: 0 -> 10 -3.688041e-02 -4.804681e-02 -1.184099e-01 1.330021e-01 -9.374067e-02 -1.221228e-01 -3.009680e-01 3.380577e-01 < Transition dipole moment: 0 -> 11 1.220924e-01 5.979471e-01 -6.123970e-02 6.133495e-01 3.103279e-01 1.519830e+00 -1.556558e-01 1.558979e+00 < Transition dipole moment: 0 -> 12 -1.170657e-02 -7.634917e-02 -7.372970e-01 7.413320e-01 -2.975515e-02 -1.940603e-01 -1.874022e+00 1.884278e+00 < Transition dipole moment: 0 -> 13 -6.832962e-01 -5.308846e-02 -2.937766e-02 6.859848e-01 -1.736766e+00 -1.349374e-01 -7.467059e-02 1.743600e+00 < Transition dipole moment: 0 -> 14 2.623099e-01 9.129273e-03 -5.043271e-02 2.672701e-01 6.667254e-01 2.320430e-02 -1.281872e-01 6.793329e-01 < Transition dipole moment: 0 -> 15 3.255412e-02 1.753065e-02 1.942916e-02 4.176825e-02 8.274433e-02 4.455847e-02 4.938401e-02 1.061643e-01 < Transition dipole moment: 0 -> 16 -7.739303e-02 3.935178e-02 -9.255320e-03 8.731497e-02 -1.967135e-01 1.000223e-01 -2.352468e-02 2.219326e-01 < Transition dipole moment: 0 -> 17 1.912824e-01 -1.392038e-02 2.980077e-03 1.918114e-01 4.861915e-01 -3.538208e-02 7.574601e-03 4.875361e-01 < Transition dipole moment: 0 -> 18 4.905405e-02 -4.426746e-02 -8.930572e-01 8.954982e-01 1.246830e-01 -1.125167e-01 -2.269925e+00 2.276130e+00 < Transition dipole moment: 0 -> 19 1.366016e-01 1.230463e-02 -4.772192e-02 1.452198e-01 3.472067e-01 3.127526e-02 -1.212970e-01 3.691119e-01 < Transition dipole moment: 0 -> 20 1.819239e-01 -9.654306e-01 6.607649e-02 9.846414e-01 4.624046e-01 -2.453880e+00 1.679497e-01 2.502709e+00 < Transition dipole moment: 0 -> 21 -1.230938e-02 8.630957e-03 5.959078e-03 1.617173e-02 -3.128733e-02 2.193771e-02 1.514647e-02 4.110445e-02 < Transition dipole moment: 0 -> 22 -3.617430e-02 2.793507e-03 7.610546e-03 3.707161e-02 -9.194592e-02 7.100387e-03 1.934408e-02 9.422665e-02 < Transition dipole moment: 0 -> 23 5.405574e-03 -5.598929e-02 8.648097e-01 8.666371e-01 1.373960e-02 -1.423106e-01 2.198128e+00 2.202772e+00 < Transition dipole moment: 0 -> 24 4.182830e-02 8.171691e-01 8.969567e-02 8.231405e-01 1.063170e-01 2.077037e+00 2.279837e-01 2.092215e+00 < Transition dipole moment: 0 -> 25 8.017907e-01 2.084995e-01 3.317094e-03 8.284633e-01 2.037949e+00 5.299530e-01 8.431213e-03 2.105744e+00 < Transition dipole moment: 0 -> 26 -2.019067e-02 6.980159e-02 -1.340145e-01 1.524461e-01 -5.131958e-02 1.774180e-01 -3.406310e-01 3.874794e-01 < Transition dipole moment: 0 -> 27 2.279072e-02 -8.483774e-02 1.301667e-01 1.570357e-01 5.792824e-02 -2.156361e-01 3.308507e-01 3.991451e-01 < Transition dipole moment: 0 -> 28 -8.849230e-02 2.746977e-01 3.443906e-01 4.493268e-01 -2.249250e-01 6.982120e-01 8.753538e-01 1.142075e+00 < Transition dipole moment: 0 -> 29 7.036640e-03 -2.500943e-02 7.187704e-01 7.192398e-01 1.788536e-02 -6.356765e-02 1.826933e+00 1.828126e+00 < Transition dipole moment: 0 -> 30 1.762208e-01 -7.959420e-01 8.816199e-02 8.199695e-01 4.479086e-01 -2.023083e+00 2.240855e-01 2.084155e+00 < Transition dipole moment: 0 -> 31 -8.466823e-03 -4.646499e-02 -2.407032e-01 2.452931e-01 -2.152052e-02 -1.181023e-01 -6.118066e-01 6.234730e-01 < Transition dipole moment: 0 -> 32 7.482020e-02 -1.892500e-02 -1.177088e-02 7.806902e-02 1.901740e-01 -4.810255e-02 -2.991860e-02 1.984317e-01 < Transition dipole moment: 0 -> 33 -2.844564e-03 2.629951e-03 1.844809e-03 4.290864e-03 -7.230163e-03 6.684671e-03 4.689038e-03 1.090629e-02 < Transition dipole moment: 0 -> 34 1.423779e-03 2.000630e-03 2.057427e-03 3.203541e-03 3.618886e-03 5.085094e-03 5.229460e-03 8.142590e-03 < Transition dipole moment: 0 -> 35 1.003520e+00 -1.810755e-02 -4.558601e-03 1.003694e+00 2.550694e+00 -4.602482e-02 -1.158681e-02 2.551136e+00 < Transition dipole moment: 0 -> 36 -8.698686e-03 -5.842120e-03 -3.468111e-03 1.103745e-02 -2.210986e-02 -1.484919e-02 -8.815062e-03 2.805441e-02 < Transition dipole moment: 0 -> 37 1.652098e-01 3.106107e-02 7.190632e-03 1.682581e-01 4.199216e-01 7.894937e-02 1.827677e-02 4.276695e-01 < Transition dipole moment: 0 -> 38 -1.326825e-02 2.134745e-02 2.249724e-01 2.263721e-01 -3.372455e-02 5.425983e-02 5.718229e-01 5.753807e-01 < Transition dipole moment: 0 -> 39 6.916174e-03 1.491687e-02 -2.153077e-01 2.159346e-01 1.757916e-02 3.791490e-02 -5.472577e-01 5.488511e-01 < Transition dipole moment: 0 -> 40 1.062296e-02 -5.062789e-02 -2.848802e-02 5.905589e-02 2.700087e-02 -1.286833e-01 -7.240933e-02 1.501051e-01 < Transition dipole moment: 0 -> 41 -3.791201e-02 3.331428e-01 -1.406849e-02 3.355881e-01 -9.636272e-02 8.467648e-01 -3.575855e-02 8.529801e-01 < Transition dipole moment: 0 -> 42 6.195806e-02 5.639131e-03 3.515953e-03 6.231343e-02 1.574817e-01 1.433324e-02 8.936664e-03 1.583850e-01 < Transition dipole moment: 0 -> 43 7.477075e-01 5.013824e-03 3.704901e-03 7.477335e-01 1.900483e+00 1.274387e-02 9.416920e-03 1.900549e+00 < Transition dipole moment: 0 -> 44 6.046441e-02 3.753193e-03 1.108175e-03 6.059091e-02 1.536852e-01 9.539668e-03 2.816700e-03 1.540068e-01 < Transition dipole moment: 0 -> 45 8.832544e-03 -2.337358e-03 -1.627187e-02 1.866148e-02 2.245009e-02 -5.940973e-03 -4.135898e-02 4.743276e-02 < Transition dipole moment: 0 -> 46 7.413020e-03 -1.556670e-03 -6.259016e-02 6.304684e-02 1.884202e-02 -3.956661e-03 -1.590883e-01 1.602491e-01 < Transition dipole moment: 0 -> 47 3.882400e-03 7.831657e-03 1.962836e-02 2.148675e-02 9.868078e-03 1.990609e-02 4.989033e-02 5.461389e-02 < Transition dipole moment: 0 -> 48 1.904274e-02 -6.260543e-02 8.588625e-04 6.544313e-02 4.840182e-02 -1.591272e-01 2.183011e-03 1.663399e-01 < Transition dipole moment: 0 -> 49 9.879218e-02 1.013667e-02 3.099576e-03 9.935922e-02 2.511047e-01 2.576486e-02 7.878339e-03 2.525460e-01 > Transition dipole moment: 0 -> 1 -1.104300e-03 4.032356e-04 7.420831e-03 7.513375e-03 -2.806851e-03 1.024923e-03 1.886187e-02 1.909710e-02 > Transition dipole moment: 0 -> 2 7.308731e-07 1.090743e-05 2.227647e-04 2.230328e-04 1.857694e-06 2.772392e-05 5.662115e-04 5.668928e-04 > Transition dipole moment: 0 -> 3 -3.038609e-02 -4.715548e-03 5.928471e-03 3.131609e-02 -7.723376e-02 -1.198573e-02 1.506867e-02 7.959759e-02 > Transition dipole moment: 0 -> 4 -1.356270e-01 4.615146e-03 1.878762e-03 1.357185e-01 -3.447294e-01 1.173053e-02 4.775337e-03 3.449620e-01 > Transition dipole moment: 0 -> 5 -2.171673e-03 1.956623e-04 2.937641e-04 2.200169e-03 -5.519842e-03 4.973241e-04 7.466739e-04 5.592273e-03 > Transition dipole moment: 0 -> 6 -6.733056e-03 -1.281586e-02 -1.705009e-01 1.711144e-01 -1.711373e-02 -3.257466e-02 -4.333703e-01 4.349296e-01 > Transition dipole moment: 0 -> 7 -4.723230e-02 8.434180e-03 -7.814086e-03 4.861158e-02 -1.200526e-01 2.143755e-02 -1.986143e-02 1.235583e-01 > Transition dipole moment: 0 -> 8 1.911171e-04 2.703653e-03 8.330456e-03 8.760295e-03 4.857714e-04 6.872003e-03 2.117391e-02 2.226645e-02 > Transition dipole moment: 0 -> 9 -1.129075e-02 2.294581e-02 4.639165e-01 4.646208e-01 -2.869823e-02 5.832244e-02 1.179158e+00 1.180949e+00 > Transition dipole moment: 0 -> 10 2.873001e-03 2.155400e-02 2.544819e-02 3.347297e-02 7.302441e-03 5.478482e-02 6.468286e-02 8.507981e-02 > Transition dipole moment: 0 -> 11 -1.235192e-02 -1.665930e-02 3.077273e-03 2.096597e-02 -3.139546e-02 -4.234373e-02 7.821650e-03 5.329019e-02 > Transition dipole moment: 0 -> 12 -3.710806e-03 -4.925913e-02 1.557337e-01 1.633806e-01 -9.431930e-03 -1.252042e-01 3.958357e-01 4.152721e-01 > Transition dipole moment: 0 -> 13 6.220249e-02 1.883208e-01 1.038750e-01 2.238837e-01 1.581030e-01 4.786639e-01 2.640240e-01 5.690557e-01 > Transition dipole moment: 0 -> 14 -7.256488e-03 -1.555608e-01 3.463557e-01 3.797553e-01 -1.844416e-02 -3.953962e-01 8.803484e-01 9.652418e-01 > Transition dipole moment: 0 -> 15 6.132111e-04 -1.910272e-03 -4.599911e-04 2.058339e-03 1.558627e-03 -4.855429e-03 -1.169181e-03 5.231777e-03 > Transition dipole moment: 0 -> 16 6.806224e-04 -1.728676e-03 8.035432e-02 8.037579e-02 1.729970e-03 -4.393857e-03 2.042403e-01 2.042949e-01 > Transition dipole moment: 0 -> 17 9.205990e-02 -6.626389e-03 -1.213136e-03 9.230605e-02 2.339930e-01 -1.684260e-02 -3.083486e-03 2.346186e-01 > Transition dipole moment: 0 -> 18 5.535543e-01 -1.620101e-02 1.228796e-04 5.537913e-01 1.406995e+00 -4.117887e-02 3.123288e-04 1.407597e+00 > Transition dipole moment: 0 -> 19 -4.276996e-04 -1.396978e-03 4.337180e-03 4.576636e-03 -1.087104e-03 -3.550764e-03 1.102401e-02 1.163265e-02 > Transition dipole moment: 0 -> 20 -4.576042e-03 4.834858e-03 1.027667e-03 6.735883e-03 -1.163114e-02 1.228899e-02 2.612069e-03 1.712091e-02 > Transition dipole moment: 0 -> 21 -5.430004e-03 1.601577e-02 1.752924e-01 1.761062e-01 -1.380170e-02 4.070803e-02 4.455489e-01 4.476175e-01 > Transition dipole moment: 0 -> 22 -1.967213e-03 2.279288e-03 -2.134098e-04 3.018381e-03 -5.000158e-03 5.793374e-03 -5.424337e-04 7.671961e-03 > Transition dipole moment: 0 -> 23 3.034460e-04 -3.957460e-04 8.353184e-04 9.728572e-04 7.712829e-04 -1.005886e-03 2.123168e-03 2.472757e-03 > Transition dipole moment: 0 -> 24 -1.720617e-03 2.919234e-02 -1.602526e-06 2.924300e-02 -4.373373e-03 7.419955e-02 -4.073217e-06 7.432832e-02 > Transition dipole moment: 0 -> 25 -5.936463e-03 1.886838e-01 -1.506944e-02 1.893777e-01 -1.508899e-02 4.795865e-01 -3.830269e-02 4.813502e-01 > Transition dipole moment: 0 -> 26 2.113253e-03 2.514416e-02 -4.117122e-04 2.523617e-02 5.371354e-03 6.391010e-02 -1.046468e-03 6.414396e-02 > Transition dipole moment: 0 -> 27 6.949625e-02 -4.798131e-03 7.264062e-05 6.966173e-02 1.766419e-01 -1.219563e-02 1.846341e-04 1.770625e-01 > Transition dipole moment: 0 -> 28 -7.415263e-04 -4.572614e-05 3.590678e-03 3.666731e-03 -1.884772e-03 -1.162243e-04 9.126595e-03 9.319904e-03 > Transition dipole moment: 0 -> 29 7.295746e-04 7.584687e-04 3.380568e-03 3.540592e-03 1.854394e-03 1.927836e-03 8.592548e-03 8.999290e-03 > Transition dipole moment: 0 -> 30 4.148364e-02 -1.503146e-02 4.999623e-03 4.440533e-02 1.054409e-01 -3.820616e-02 1.270778e-02 1.128671e-01 > Transition dipole moment: 0 -> 31 -8.853691e-04 6.803103e-03 -2.474594e-02 2.567932e-02 -2.250384e-03 1.729177e-02 -6.289791e-02 6.527034e-02 > Transition dipole moment: 0 -> 32 -1.727709e-02 -2.391193e-02 -7.240577e-03 3.037604e-02 -4.391398e-02 -6.077807e-02 -1.840371e-02 7.720821e-02 > Transition dipole moment: 0 -> 33 1.250884e-03 -1.090756e-02 5.395719e-02 5.506286e-02 3.179431e-03 -2.772425e-02 1.371455e-01 1.399558e-01 > Transition dipole moment: 0 -> 34 2.411139e-02 4.978214e-02 1.479295e-02 5.725777e-02 6.128505e-02 1.265336e-01 3.759993e-02 1.455348e-01 > Transition dipole moment: 0 -> 35 6.226320e-02 9.907185e-03 -8.690000e-03 6.364255e-02 1.582573e-01 2.518156e-02 -2.208778e-02 1.617633e-01 > Transition dipole moment: 0 -> 36 9.635872e-03 -1.083334e-02 3.249172e-02 3.557981e-02 2.449195e-02 -2.753560e-02 8.258574e-02 9.043489e-02 > Transition dipole moment: 0 -> 37 -2.585384e-02 3.773982e-02 2.098166e-02 5.032838e-02 -6.571392e-02 9.592509e-02 5.333006e-02 1.279220e-01 > Transition dipole moment: 0 -> 38 1.987944e-02 -3.151857e-02 1.546417e-02 4.034542e-02 5.052850e-02 -8.011223e-02 3.930601e-02 1.025478e-01 > Transition dipole moment: 0 -> 39 9.358366e-02 -2.583612e-03 3.277476e-03 9.367666e-02 2.378660e-01 -6.566888e-03 8.330514e-03 2.381024e-01 > Transition dipole moment: 0 -> 40 -2.121867e-02 2.819421e-03 2.188450e-02 3.061230e-02 -5.393250e-02 7.166254e-03 5.562486e-02 7.780871e-02 > Transition dipole moment: 0 -> 41 8.135149e-02 -2.050442e-02 -2.778422e-03 8.394174e-02 2.067749e-01 -5.211706e-02 -7.062046e-03 2.133587e-01 > Transition dipole moment: 0 -> 42 2.137909e-01 -1.906193e-02 -2.085162e-03 2.146492e-01 5.434025e-01 -4.845060e-02 -5.299955e-03 5.455839e-01 > Transition dipole moment: 0 -> 43 -4.330563e-02 2.869868e-03 9.543046e-04 4.341110e-02 -1.100719e-01 7.294479e-03 2.425601e-03 1.103400e-01 > Transition dipole moment: 0 -> 44 -1.361506e-03 3.009007e-03 7.289485e-02 7.296963e-02 -3.460604e-03 7.648135e-03 1.852803e-01 1.854703e-01 > Transition dipole moment: 0 -> 45 -9.507619e-03 8.751733e-02 3.362643e-03 8.809645e-02 -2.416596e-02 2.224469e-01 8.546989e-03 2.239189e-01 > Transition dipole moment: 0 -> 46 2.616599e-01 -2.958601e-03 1.746857e-03 2.616825e-01 6.650733e-01 -7.520016e-03 4.440068e-03 6.651307e-01 > Transition dipole moment: 0 -> 47 -5.714431e-02 -4.582469e-03 1.848198e-03 5.735754e-02 -1.452464e-01 -1.164748e-02 4.697651e-03 1.457883e-01 > Transition dipole moment: 0 -> 48 7.118090e-03 -1.533227e-03 -3.355731e-02 3.433819e-02 1.809238e-02 -3.897076e-03 -8.529420e-02 8.727899e-02 > Transition dipole moment: 0 -> 49 1.566322e-02 -3.421179e-02 2.121289e-03 3.768664e-02 3.981194e-02 -8.695771e-02 5.391781e-03 9.578990e-02 < Core kinetic: 4.912426e-02 1.336750e+00 < Core repulsion: 2.661253e+01 7.241697e+02 > Core kinetic: 1.566540e-01 4.262807e+00 > Core repulsion: 2.653413e+01 7.220363e+02 < (inc. core rep.): -4.962114e+00 -1.350271e+02 < Total: -4.912990e+00 -1.336903e+02 < Error: 2.472993e-05 6.729411e-04 > (inc. core rep.): 1.258433e+01 3.424398e+02 > Total: 1.274098e+01 3.467026e+02 > Error: 5.667189e-03 1.542133e-01 < Atom coordinates: 0 C -1.558525e-03 3.785393e-02 -1.021888e-05 -8.247361e-04 2.003143e-02 -5.407600e-06 < Atom coordinates: 1 C 2.824432e+00 -2.846395e-02 3.763230e-03 1.494625e+00 -1.506247e-02 1.991416e-03 < Atom coordinates: 2 H -6.674859e-01 1.978546e+00 1.855722e-03 -3.532183e-01 1.047001e+00 9.820059e-04 < Atom coordinates: 3 H -7.012075e-01 -9.889352e-01 -1.746840e+00 -3.710630e-01 -5.233219e-01 -9.243879e-01 < Atom coordinates: 4 H -7.050673e-01 -9.897720e-01 1.712247e+00 -3.731056e-01 -5.237648e-01 9.060822e-01 < Atom coordinates: 5 H 3.505436e+00 9.882706e-01 -1.710721e+00 1.854997e+00 5.229703e-01 -9.052747e-01 < Atom coordinates: 6 H 3.463854e+00 9.958689e-01 1.728439e+00 1.832992e+00 5.269911e-01 9.146506e-01 < Atom coordinates: 7 H 3.520930e+00 -1.976287e+00 2.737818e-05 1.863196e+00 -1.045806e+00 1.448791e-05 > Atom coordinates: 0 C -1.815279e-03 3.773439e-02 -3.691111e-05 -9.606040e-04 1.996818e-02 -1.953252e-05 > Atom coordinates: 1 C 2.824828e+00 -2.840237e-02 3.778706e-03 1.494834e+00 -1.502988e-02 1.999605e-03 > Atom coordinates: 2 H -6.718594e-01 1.986504e+00 1.946505e-03 -3.555327e-01 1.051213e+00 1.030046e-03 > Atom coordinates: 3 H -7.054198e-01 -9.922521e-01 -1.753823e+00 -3.732921e-01 -5.250772e-01 -9.280831e-01 > Atom coordinates: 4 H -7.093199e-01 -9.931053e-01 1.719301e+00 -3.753559e-01 -5.255287e-01 9.098147e-01 > Atom coordinates: 5 H 3.509149e+00 9.929806e-01 -1.719636e+00 1.856962e+00 5.254627e-01 -9.099923e-01 > Atom coordinates: 6 H 3.467431e+00 1.000634e+00 1.737379e+00 1.834885e+00 5.295125e-01 9.193812e-01 > Atom coordinates: 7 H 3.524817e+00 -1.986379e+00 -2.453161e-05 1.865253e+00 -1.051146e+00 -1.298157e-05 < Center of Mass: 1.409688e+00 4.008523e-03 9.965621e-04 7.459748e-01 2.121219e-03 5.273579e-04 > Center of Mass: 1.409688e+00 4.008531e-03 9.965637e-04 7.459748e-01 2.121223e-03 5.273588e-04 < Atom momenta: 0 C -9.906610e-02 3.809604e-03 -6.383149e-04 -8.254553e+00 3.174303e-01 -5.318675e-02 < Atom momenta: 1 C 9.908371e-02 -7.510486e-03 -1.030132e-03 8.256020e+00 -6.258013e-01 -8.583441e-02 < Atom momenta: 2 H -3.232982e-02 5.922868e-02 -1.817894e-04 -2.693840e+00 4.935152e+00 -1.514736e-02 < Atom momenta: 3 H -2.977521e-02 -2.834103e-02 -4.405927e-02 -2.480980e+00 -2.361479e+00 -3.671181e+00 < Atom momenta: 4 H -3.120451e-02 -2.977247e-02 4.499916e-02 -2.600075e+00 -2.480752e+00 3.749496e+00 < Atom momenta: 5 H 3.111822e-02 2.982549e-02 -4.592408e-02 2.592885e+00 2.485170e+00 -3.826564e+00 < Atom momenta: 6 H 3.006715e-02 3.003375e-02 4.668773e-02 2.505306e+00 2.502523e+00 3.890194e+00 < Atom momenta: 7 H 3.210655e-02 -5.727355e-02 1.466992e-04 2.675236e+00 -4.772244e+00 1.222352e-02 > Atom momenta: 0 C -1.153852e-01 -3.787500e-03 -2.333301e-03 -9.614323e+00 -3.155884e-01 -1.944193e-01 > Atom momenta: 1 C 1.243207e-01 -3.599050e-03 -4.525439e-05 1.035886e+01 -2.998861e-01 -3.770763e-03 > Atom momenta: 2 H -5.557780e-02 1.014982e-01 3.026250e-04 -4.630948e+00 8.457208e+00 2.521583e-02 > Atom momenta: 3 H -5.216518e-02 -4.594814e-02 -8.115477e-02 -4.346595e+00 -3.828568e+00 -6.762115e+00 > Atom momenta: 4 H -5.380789e-02 -4.746327e-02 8.246903e-02 -4.483472e+00 -3.954814e+00 6.871624e+00 > Atom momenta: 5 H 5.082544e-02 5.482967e-02 -9.326914e-02 4.234963e+00 4.568610e+00 -7.771528e+00 > Atom momenta: 6 H 4.905319e-02 5.532888e-02 9.416090e-02 4.087292e+00 4.610206e+00 7.845833e+00 > Atom momenta: 7 H 5.273676e-02 -1.108588e-01 -1.300948e-04 4.394221e+00 -9.237168e+00 -1.083998e-02 < Energy of MO: 0 occ -1.382834e+00 -3.762912e+01 < Energy of MO: 1 occ -9.483738e-01 -2.580677e+01 < Energy of MO: 2 occ -6.885512e-01 -1.873658e+01 < Energy of MO: 3 occ -6.814889e-01 -1.854440e+01 < Energy of MO: 4 occ -5.646326e-01 -1.536456e+01 < Energy of MO: 5 occ -4.968232e-01 -1.351936e+01 < Energy of MO: 6 occ -4.883630e-01 -1.328914e+01 < Energy of MO: 7 unocc 1.371690e-01 3.732589e+00 < Energy of MO: 8 unocc 1.618090e-01 4.403083e+00 < Energy of MO: 9 unocc 2.484445e-01 6.760572e+00 < Energy of MO: 10 unocc 2.535387e-01 6.899194e+00 < Energy of MO: 11 unocc 2.586363e-01 7.037909e+00 < Energy of MO: 12 unocc 2.609540e-01 7.100976e+00 < Energy of MO: 13 unocc 3.405706e-01 9.267471e+00 > Energy of MO: 0 occ -3.383851e+00 -9.208001e+01 > Energy of MO: 1 occ -2.904180e+00 -7.902739e+01 > Energy of MO: 2 occ -2.776539e+00 -7.555409e+01 > Energy of MO: 3 occ -2.772172e+00 -7.543525e+01 > Energy of MO: 4 occ -2.550017e+00 -6.939006e+01 > Energy of MO: 5 occ -2.283772e+00 -6.214509e+01 > Energy of MO: 6 occ -2.277190e+00 -6.196600e+01 > Energy of MO: 7 unocc -2.080141e+00 -5.660397e+01 > Energy of MO: 8 unocc -1.987772e+00 -5.409047e+01 > Energy of MO: 9 unocc -1.986913e+00 -5.406708e+01 > Energy of MO: 10 unocc -1.811922e+00 -4.930531e+01 > Energy of MO: 11 unocc -1.656371e+00 -4.507252e+01 > Energy of MO: 12 unocc -1.638949e+00 -4.459842e+01 > Energy of MO: 13 unocc -1.628901e+00 -4.432500e+01 < Electronic energy(SCF): -5.414361e+00 -1.473334e+02 > Electronic energy(SCF): 1.235527e+01 3.362066e+02 < Core repulsion energy: 2.655647e+01 7.226442e+02 > Core repulsion energy: 2.643511e+01 7.193417e+02 < Total Dipole moment(SCF): 1.296555e-01 -2.669343e-02 -9.035257e-03 1.326828e-01 3.295515e-01 -6.784794e-02 -2.296534e-02 3.372461e-01 > Total Dipole moment(SCF): 6.933510e+00 -1.572897e-01 1.352774e-03 6.935294e+00 1.762323e+01 -3.997906e-01 3.438409e-03 1.762776e+01 < Electronic Dipole moment(SCF): 1.573457e-01 -1.608115e-02 4.783064e-03 1.582376e-01 3.999329e-01 -4.087421e-02 1.215734e-02 4.022000e-01 > Electronic Dipole moment(SCF): 6.962931e+00 -1.473949e-01 1.503255e-02 6.964507e+00 1.769801e+01 -3.746406e-01 3.820893e-02 1.770201e+01 < Core Dipole moment: -2.769017e-02 -1.061228e-02 -1.381832e-02 3.271562e-02 -7.038140e-02 -2.697373e-02 -3.512268e-02 8.315483e-02 > Core Dipole moment: -2.942093e-02 -9.894743e-03 -1.367977e-02 3.392099e-02 -7.478056e-02 -2.514993e-02 -3.477052e-02 8.621857e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -5.004918e-02 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -5.109657e-02 < Mulliken charge(SCF): 0 2 H 1.000000e+00 2.273621e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 1.168565e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 1.432381e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 1.522947e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 1.541167e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 2.175894e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -5.453310e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.798629e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Excitation energies: 1 4.250647e-01 1.156669e+01 9.850148e-01 (6 -> 7) < Excitation energies: 2 4.330299e-01 1.178344e+01 9.847772e-01 (5 -> 7) < Excitation energies: 3 4.473106e-01 1.217204e+01 9.815356e-01 (6 -> 8) < Excitation energies: 4 4.540691e-01 1.235595e+01 9.780867e-01 (5 -> 8) < Excitation energies: 5 4.963950e-01 1.350770e+01 9.919820e-01 (4 -> 7) < Excitation energies: 6 5.067381e-01 1.378916e+01 9.546059e-01 (4 -> 8) < Excitation energies: 7 5.140049e-01 1.398690e+01 6.826512e-01 (6 -> 12) < Excitation energies: 8 5.177477e-01 1.408875e+01 -7.013659e-01 (6 -> 11) < Excitation energies: 9 5.323458e-01 1.448598e+01 -6.301567e-01 (6 -> 9) < Excitation energies: 10 5.346827e-01 1.454957e+01 6.656639e-01 (6 -> 12) < Excitation energies: 11 5.368802e-01 1.460937e+01 6.264510e-01 (6 -> 10) < Excitation energies: 12 5.438300e-01 1.479849e+01 6.384327e-01 (6 -> 11) < Excitation energies: 13 5.703423e-01 1.551993e+01 6.783310e-01 (5 -> 11) < Excitation energies: 14 5.727865e-01 1.558644e+01 8.771400e-01 (4 -> 9) < Excitation energies: 15 5.767395e-01 1.569401e+01 8.844369e-01 (4 -> 10) < Excitation energies: 16 5.827954e-01 1.585880e+01 -6.842935e-01 (4 -> 11) < Excitation energies: 17 5.832581e-01 1.587139e+01 7.103478e-01 (4 -> 12) < Excitation energies: 18 5.992498e-01 1.630655e+01 7.935927e-01 (6 -> 13) < Excitation energies: 19 6.032571e-01 1.641559e+01 6.519427e-01 (5 -> 12) < Excitation energies: 20 6.127487e-01 1.667387e+01 7.732106e-01 (5 -> 13) < Excitation energies: 21 6.156582e-01 1.675305e+01 9.851752e-01 (3 -> 7) < Excitation energies: 22 6.226554e-01 1.694345e+01 9.836885e-01 (2 -> 7) < Excitation energies: 23 6.490809e-01 1.766253e+01 9.451999e-01 (3 -> 8) < Excitation energies: 24 6.552197e-01 1.782958e+01 9.430867e-01 (2 -> 8) < Excitation energies: 25 7.036136e-01 1.914645e+01 6.873401e-01 (4 -> 13) < Excitation energies: 26 7.197492e-01 1.958553e+01 -6.599491e-01 (2 -> 9) < Excitation energies: 27 7.233971e-01 1.968480e+01 -6.971739e-01 (3 -> 11) < Excitation energies: 28 7.324467e-01 1.993105e+01 6.076907e-01 (3 -> 9) < Excitation energies: 29 7.333408e-01 1.995538e+01 7.537847e-01 (3 -> 12) < Excitation energies: 30 7.344333e-01 1.998511e+01 6.476901e-01 (2 -> 12) < Excitation energies: 31 7.355672e-01 2.001596e+01 6.638419e-01 (3 -> 11) < Excitation energies: 32 7.802559e-01 2.123201e+01 6.518153e-01 (2 -> 11) < Excitation energies: 33 7.832733e-01 2.131412e+01 9.863225e-01 (3 -> 13) < Excitation energies: 34 7.919658e-01 2.155066e+01 9.518264e-01 (2 -> 13) < Excitation energies: 35 8.207833e-01 2.233483e+01 5.805965e-01 (4 -> 13) < Excitation energies: 36 9.026366e-01 2.456219e+01 9.091001e-01 (1 -> 7) < Excitation energies: 37 9.558846e-01 2.601115e+01 8.836987e-01 (1 -> 8) < Excitation energies: 38 9.967996e-01 2.712451e+01 9.951272e-01 (1 -> 9) < Excitation energies: 39 1.001884e+00 2.726286e+01 9.948020e-01 (1 -> 10) < Excitation energies: 40 1.007437e+00 2.741397e+01 9.906498e-01 (1 -> 11) < Excitation energies: 41 1.010008e+00 2.748395e+01 9.899830e-01 (1 -> 12) < Excitation energies: 42 1.082549e+00 2.945790e+01 9.739056e-01 (1 -> 13) < Excitation energies: 43 1.342547e+00 3.653286e+01 9.737131e-01 (0 -> 7) < Excitation energies: 44 1.348208e+00 3.668691e+01 9.927295e-01 (0 -> 8) < Excitation energies: 45 1.426916e+00 3.882868e+01 8.965888e-01 (0 -> 9) < Excitation energies: 46 1.434287e+00 3.902924e+01 8.882785e-01 (0 -> 10) < Excitation energies: 47 1.437392e+00 3.911373e+01 9.024894e-01 (0 -> 12) < Excitation energies: 48 1.441398e+00 3.922274e+01 9.126902e-01 (0 -> 11) < Excitation energies: 49 1.543896e+00 4.201187e+01 9.837226e-01 (0 -> 13) > Excitation energies: 1 1.393459e-01 3.791824e+00 9.661083e-01 (6 -> 7) > Excitation energies: 2 1.467987e-01 3.994628e+00 2.892032e-02 (6 -> 7) > Excitation energies: 3 2.616485e-01 7.119874e+00 9.965972e-01 (6 -> 9) > Excitation energies: 4 2.640593e-01 7.185478e+00 9.391193e-01 (6 -> 8) > Excitation energies: 5 2.690621e-01 7.321611e+00 1.931969e-02 (6 -> 8) > Excitation energies: 6 2.722513e-01 7.408395e+00 9.556989e-01 (6 -> 10) > Excitation energies: 7 2.724900e-01 7.414890e+00 3.353132e-01 (6 -> 8) > Excitation energies: 8 2.808395e-01 7.642093e+00 2.262403e-01 (5 -> 7) > Excitation energies: 9 4.140103e-01 1.126588e+01 9.787631e-01 (6 -> 11) > Excitation energies: 10 4.230125e-01 1.151085e+01 -1.068907e-01 (5 -> 7) > Excitation energies: 11 4.406043e-01 1.198955e+01 7.478497e-01 (6 -> 13) > Excitation energies: 12 4.410347e-01 1.200126e+01 1.106454e-01 (6 -> 13) > Excitation energies: 13 4.481589e-01 1.219512e+01 7.095031e-01 (6 -> 12) > Excitation energies: 14 4.484975e-01 1.220434e+01 7.472070e-01 (5 -> 12) > Excitation energies: 15 5.446132e-01 1.481980e+01 1.092701e-02 (5 -> 13) > Excitation energies: 16 5.447448e-01 1.482338e+01 9.555613e-01 (4 -> 8) > Excitation energies: 17 5.818007e-01 1.583173e+01 4.304512e-01 (5 -> 13) > Excitation energies: 18 6.180689e-01 1.681865e+01 -6.322524e-01 (4 -> 10) > Excitation energies: 19 6.910987e-01 1.880590e+01 1.485229e-02 (6 -> 11) > Excitation energies: 20 6.954518e-01 1.892436e+01 1.487385e-02 (5 -> 11) > Excitation energies: 21 7.792055e-01 2.120343e+01 9.825896e-01 (4 -> 12) > Excitation energies: 22 7.838013e-01 2.132849e+01 1.017145e-02 (4 -> 11) > Excitation energies: 23 7.846307e-01 2.135106e+01 7.580305e-03 (6 -> 9) > Excitation energies: 24 7.870640e-01 2.141727e+01 9.639544e-01 (4 -> 13) > Excitation energies: 25 7.881635e-01 2.144719e+01 -1.532071e-02 (4 -> 13) > Excitation energies: 26 7.889944e-01 2.146980e+01 5.000149e-02 (4 -> 13) > Excitation energies: 27 8.080111e-01 2.198728e+01 -5.983680e-02 (4 -> 10) > Excitation energies: 28 9.071261e-01 2.468435e+01 2.474101e-02 (4 -> 8) > Excitation energies: 29 9.074499e-01 2.469317e+01 4.908794e-02 (4 -> 11) > Excitation energies: 30 9.213711e-01 2.507198e+01 7.011120e-01 (4 -> 11) > Excitation energies: 31 9.568531e-01 2.603751e+01 9.987546e-01 (3 -> 10) > Excitation energies: 32 9.617216e-01 2.616999e+01 9.930031e-01 (2 -> 10) > Excitation energies: 33 1.112175e+00 3.026405e+01 9.988106e-01 (3 -> 11) > Excitation energies: 34 1.116042e+00 3.036929e+01 9.774356e-01 (2 -> 11) > Excitation energies: 35 1.123126e+00 3.056206e+01 8.327802e-01 (3 -> 12) > Excitation energies: 36 1.133622e+00 3.084767e+01 9.582938e-01 (2 -> 12) > Excitation energies: 37 1.138474e+00 3.097970e+01 7.608218e-01 (3 -> 13) > Excitation energies: 38 1.141031e+00 3.104927e+01 7.332030e-01 (2 -> 13) > Excitation energies: 39 1.177800e+00 3.204981e+01 3.918078e-01 (1 -> 10) > Excitation energies: 40 1.206886e+00 3.284131e+01 1.563479e-01 (4 -> 12) > Excitation energies: 41 1.214690e+00 3.305367e+01 -3.023736e-01 (1 -> 11) > Excitation energies: 42 1.227470e+00 3.340143e+01 -5.299201e-01 (1 -> 11) > Excitation energies: 43 1.296892e+00 3.529050e+01 9.974382e-01 (0 -> 7) > Excitation energies: 44 1.391705e+00 3.787052e+01 9.993165e-01 (0 -> 8) > Excitation energies: 45 1.392341e+00 3.788783e+01 9.992704e-01 (0 -> 9) > Excitation energies: 46 1.588708e+00 4.323128e+01 9.748334e-01 (0 -> 10) > Excitation energies: 47 1.706583e+00 4.643887e+01 9.915369e-01 (0 -> 11) > Excitation energies: 48 1.719353e+00 4.678634e+01 9.954429e-01 (0 -> 12) > Excitation energies: 49 1.729365e+00 4.705880e+01 9.949925e-01 (0 -> 13) < Total dipole moment: 0 1.296555e-01 -2.669343e-02 -9.035257e-03 1.326828e-01 3.295515e-01 -6.784794e-02 -2.296534e-02 3.372461e-01 < Total dipole moment: 1 2.271584e-01 -1.848968e-02 2.700061e-03 2.279256e-01 5.773791e-01 -4.699609e-02 6.862872e-03 5.793293e-01 < Total dipole moment: 2 1.417090e-01 -2.965175e-02 -8.844336e-03 1.450479e-01 3.601884e-01 -7.536724e-02 -2.248006e-02 3.686750e-01 < Total dipole moment: 3 2.579075e-01 -1.890942e-02 8.428452e-04 2.586011e-01 6.555355e-01 -4.806296e-02 2.142299e-03 6.572986e-01 < Total dipole moment: 4 1.760561e-01 -2.952569e-02 -1.053966e-02 1.788256e-01 4.474900e-01 -7.504682e-02 -2.678916e-02 4.545294e-01 < Total dipole moment: 5 2.003059e-01 -4.237116e-02 -1.893238e-02 2.056118e-01 5.091269e-01 -1.076968e-01 -4.812133e-02 5.226131e-01 < Total dipole moment: 6 2.224858e-01 -4.027813e-02 -1.922197e-02 2.269179e-01 5.655026e-01 -1.023768e-01 -4.885738e-02 5.767679e-01 < Total dipole moment: 7 -1.414402e-01 -2.542136e-02 -2.947613e-04 1.437069e-01 -3.595053e-01 -6.461466e-02 -7.492088e-04 3.652666e-01 < Total dipole moment: 8 5.082863e-01 -8.209752e-03 6.860894e-03 5.083989e-01 1.291935e+00 -2.086711e-02 1.743866e-02 1.292221e+00 < Total dipole moment: 9 -8.336385e-02 -2.344020e-02 -2.005834e-03 8.661984e-02 -2.118898e-01 -5.957906e-02 -5.098324e-03 2.201657e-01 < Total dipole moment: 10 4.367665e-03 -1.374832e-03 -4.081085e-04 4.597087e-03 1.110150e-02 -3.494474e-03 -1.037309e-03 1.168463e-02 < Total dipole moment: 11 4.500944e-01 -4.085653e-03 8.772689e-05 4.501130e-01 1.144026e+00 -1.038470e-02 2.229796e-04 1.144073e+00 < Total dipole moment: 12 4.262833e-01 -1.713231e-02 2.098214e-03 4.266326e-01 1.083504e+00 -4.354599e-02 5.333130e-03 1.084392e+00 < Total dipole moment: 13 2.847585e-01 -5.032732e-02 4.170029e-03 2.892017e-01 7.237841e-01 -1.279193e-01 1.059916e-02 7.350776e-01 < Total dipole moment: 14 -1.939371e-01 -1.159121e-01 -2.996185e-02 2.279143e-01 -4.929392e-01 -2.946191e-01 -7.615543e-02 5.793005e-01 < Total dipole moment: 15 6.958226e-01 6.016145e-02 -2.638377e-02 6.989167e-01 1.768605e+00 1.529152e-01 -6.706088e-02 1.776469e+00 < Total dipole moment: 16 2.904763e-01 -3.809458e-02 6.552217e-03 2.930368e-01 7.383172e-01 -9.682678e-02 1.665408e-02 7.448255e-01 < Total dipole moment: 17 1.424529e-01 1.042087e-03 4.359011e-03 1.425233e-01 3.620791e-01 2.648723e-03 1.107950e-02 3.622583e-01 < Total dipole moment: 18 3.267697e-01 -1.387051e-02 -3.777196e-03 3.270857e-01 8.305658e-01 -3.525533e-02 -9.600677e-03 8.313692e-01 < Total dipole moment: 19 1.833394e-02 1.512856e-02 4.434058e-03 2.417990e-02 4.660024e-02 3.845296e-02 1.127025e-02 6.145918e-02 < Total dipole moment: 20 3.451427e-01 -3.786597e-02 2.388114e-03 3.472219e-01 8.772654e-01 -9.624572e-02 6.069982e-03 8.825501e-01 < Total dipole moment: 21 -1.309988e-02 -5.525095e-02 -4.584883e-03 5.696750e-02 -3.329659e-02 -1.404339e-01 -1.165361e-02 1.447970e-01 < Total dipole moment: 22 4.018151e-02 -8.098549e-03 -2.434795e-02 4.767560e-02 1.021312e-01 -2.058446e-02 -6.188633e-02 1.211793e-01 < Total dipole moment: 23 5.002605e-02 -5.241209e-02 -5.473645e-03 7.266081e-02 1.271536e-01 -1.332183e-01 -1.391262e-02 1.846854e-01 < Total dipole moment: 24 9.546333e-02 -1.125785e-02 -2.370918e-02 9.900561e-02 2.426436e-01 -2.861459e-02 -6.026274e-02 2.516472e-01 < Total dipole moment: 25 1.287092e-01 -3.172162e-02 -1.450416e-02 1.333518e-01 3.271463e-01 -8.062834e-02 -3.686591e-02 3.389465e-01 < Total dipole moment: 26 -2.676215e-01 -3.765281e-02 -1.797900e-02 2.708546e-01 -6.802261e-01 -9.570393e-02 -4.569806e-02 6.884439e-01 < Total dipole moment: 27 2.330904e-01 -3.841759e-02 -4.753148e-03 2.362830e-01 5.924568e-01 -9.764781e-02 -1.208130e-02 6.005715e-01 < Total dipole moment: 28 -1.027481e-01 -5.878513e-02 -1.179761e-02 1.189624e-01 -2.611598e-01 -1.494169e-01 -2.998654e-02 3.023723e-01 < Total dipole moment: 29 -1.813418e-01 -5.926066e-03 -1.364928e-03 1.814437e-01 -4.609249e-01 -1.506256e-02 -3.469301e-03 4.611840e-01 < Total dipole moment: 30 1.164943e-01 2.823457e-02 -6.095560e-03 1.200220e-01 2.960991e-01 7.176513e-02 -1.549337e-02 3.050655e-01 < Total dipole moment: 31 3.816331e-01 -3.117206e-03 -9.005612e-03 3.817521e-01 9.700148e-01 -7.923149e-03 -2.288999e-02 9.703171e-01 < Total dipole moment: 32 1.920828e-01 -3.846657e-02 -6.746100e-03 1.960128e-01 4.882259e-01 -9.777228e-02 -1.714688e-02 4.982148e-01 < Total dipole moment: 33 1.172546e-01 -4.554781e-02 8.983112e-04 1.257937e-01 2.980316e-01 -1.157710e-01 2.283280e-03 3.197358e-01 < Total dipole moment: 34 1.769175e-01 -1.569319e-03 -1.745718e-02 1.777836e-01 4.496794e-01 -3.988812e-03 -4.437173e-02 4.518809e-01 < Total dipole moment: 35 1.134022e-01 -1.511764e-02 -1.199453e-02 1.150325e-01 2.882397e-01 -3.842522e-02 -3.048707e-02 2.923835e-01 < Total dipole moment: 36 1.361537e-01 -3.889753e-02 -1.325458e-02 1.422200e-01 3.460682e-01 -9.886768e-02 -3.368979e-02 3.614872e-01 < Total dipole moment: 37 1.486258e-01 -3.489399e-02 -1.512987e-02 1.534149e-01 3.777692e-01 -8.869169e-02 -3.845629e-02 3.899419e-01 < Total dipole moment: 38 -4.522383e-01 -1.445474e-01 -3.521509e-02 4.760814e-01 -1.149475e+00 -3.674030e-01 -8.950784e-02 1.210078e+00 < Total dipole moment: 39 7.320815e-01 8.281229e-02 -3.063962e-02 7.373873e-01 1.860766e+00 2.104879e-01 -7.787816e-02 1.874252e+00 < Total dipole moment: 40 4.599327e-01 -7.914452e-02 1.932851e-02 4.670926e-01 1.169033e+00 -2.011653e-01 4.912818e-02 1.187231e+00 < Total dipole moment: 41 -1.550706e-01 2.798741e-02 1.185494e-02 1.580213e-01 -3.941502e-01 7.113693e-02 3.013227e-02 4.016501e-01 < Total dipole moment: 42 2.551398e-01 -2.953427e-02 -9.006860e-03 2.570013e-01 6.485007e-01 -7.506864e-02 -2.289316e-02 6.532324e-01 < Total dipole moment: 43 7.640952e-02 -7.320531e-02 -3.061982e-02 1.101590e-01 1.942137e-01 -1.860694e-01 -7.782784e-02 2.799963e-01 < Total dipole moment: 44 1.097159e-01 -7.496803e-02 -3.255293e-02 1.368118e-01 2.788700e-01 -1.905498e-01 -8.274131e-02 3.477410e-01 < Total dipole moment: 45 -2.793556e-01 -1.361027e-01 -5.086419e-02 3.148819e-01 -7.100512e-01 -3.459386e-01 -1.292839e-01 8.003502e-01 < Total dipole moment: 46 4.387081e-01 4.840925e-03 -4.716630e-02 4.412628e-01 1.115085e+00 1.230441e-02 -1.198848e-01 1.121578e+00 < Total dipole moment: 47 -1.052238e-01 -2.404008e-02 -4.255750e-03 1.080189e-01 -2.674524e-01 -6.110379e-02 -1.081704e-02 2.745568e-01 < Total dipole moment: 48 3.117621e-01 -9.749449e-02 1.726886e-03 3.266554e-01 7.924203e-01 -2.478063e-01 4.389307e-03 8.302754e-01 < Total dipole moment: 49 2.039538e-01 -6.390936e-02 -2.538787e-02 2.152349e-01 5.183988e-01 -1.624414e-01 -6.452953e-02 5.470728e-01 > Total dipole moment: 0 6.933510e+00 -1.572897e-01 1.352774e-03 6.935294e+00 1.762323e+01 -3.997906e-01 3.438409e-03 1.762776e+01 > Total dipole moment: 1 8.237428e+00 -1.837578e-01 9.927655e-03 8.239484e+00 2.093746e+01 -4.670659e-01 2.523359e-02 2.094268e+01 > Total dipole moment: 2 6.934678e+00 -1.573134e-01 1.360458e-03 6.936462e+00 1.762620e+01 -3.998508e-01 3.457941e-03 1.763073e+01 > Total dipole moment: 3 8.156728e+00 -1.728703e-01 6.710129e-03 8.158562e+00 2.073234e+01 -4.393926e-01 1.705545e-02 2.073700e+01 > Total dipole moment: 4 8.022678e+00 -1.817438e-01 8.100167e-03 8.024741e+00 2.039162e+01 -4.619466e-01 2.058858e-02 2.039686e+01 > Total dipole moment: 5 6.934277e+00 -1.573039e-01 1.356964e-03 6.936061e+00 1.762518e+01 -3.998268e-01 3.449060e-03 1.762971e+01 > Total dipole moment: 6 7.244878e+00 -1.743692e-01 1.855801e-03 7.246976e+00 1.841465e+01 -4.432025e-01 4.716976e-03 1.841998e+01 > Total dipole moment: 7 7.076137e+00 -1.608345e-01 2.215474e-03 7.077965e+00 1.798575e+01 -4.088006e-01 5.631175e-03 1.799040e+01 > Total dipole moment: 8 7.005539e+00 -1.581131e-01 1.461279e-03 7.007323e+00 1.780631e+01 -4.018834e-01 3.714201e-03 1.781084e+01 > Total dipole moment: 9 7.285820e+00 -2.825737e-01 -3.796408e-02 7.291396e+00 1.851871e+01 -7.182310e-01 -9.649509e-02 1.853288e+01 > Total dipole moment: 10 6.951456e+00 -1.596961e-01 1.285260e-03 6.953291e+00 1.766884e+01 -4.059070e-01 3.266805e-03 1.767351e+01 > Total dipole moment: 11 7.078944e+00 5.761693e-02 2.610786e-02 7.079227e+00 1.799288e+01 1.464477e-01 6.635957e-02 1.799360e+01 > Total dipole moment: 12 6.938613e+00 -1.537526e-01 1.890524e-03 6.940317e+00 1.763620e+01 -3.908003e-01 4.805233e-03 1.764053e+01 > Total dipole moment: 13 7.046468e+00 -3.321068e-01 2.665573e-03 7.054290e+00 1.791034e+01 -8.441316e-01 6.775212e-03 1.793022e+01 > Total dipole moment: 14 7.149104e+00 -2.056693e-01 1.496920e-02 7.152077e+00 1.817121e+01 -5.227594e-01 3.804791e-02 1.817877e+01 > Total dipole moment: 15 6.933564e+00 -1.572696e-01 1.357083e-03 6.935348e+00 1.762337e+01 -3.997395e-01 3.449362e-03 1.762790e+01 > Total dipole moment: 16 7.977380e+00 -1.898734e-01 6.098310e-04 7.979639e+00 2.027648e+01 -4.826102e-01 1.550036e-03 2.028222e+01 > Total dipole moment: 17 7.011949e+00 -1.373932e-01 7.920681e-03 7.013300e+00 1.782260e+01 -3.492187e-01 2.013237e-02 1.782603e+01 > Total dipole moment: 18 7.099125e+00 -1.485975e-01 5.291811e-03 7.100682e+00 1.804418e+01 -3.776973e-01 1.345044e-02 1.804814e+01 > Total dipole moment: 19 6.933809e+00 -1.573224e-01 1.343999e-03 6.935593e+00 1.762399e+01 -3.998737e-01 3.416105e-03 1.762852e+01 > Total dipole moment: 20 6.933810e+00 -1.573162e-01 1.341562e-03 6.935595e+00 1.762399e+01 -3.998580e-01 3.409911e-03 1.762853e+01 > Total dipole moment: 21 7.037212e+00 -5.189102e-01 -7.583564e-03 7.056322e+00 1.788681e+01 -1.318938e+00 -1.927550e-02 1.793539e+01 > Total dipole moment: 22 6.933627e+00 -1.572723e-01 1.351532e-03 6.935410e+00 1.762353e+01 -3.997465e-01 3.435253e-03 1.762806e+01 > Total dipole moment: 23 6.933597e+00 -1.572920e-01 1.353285e-03 6.935381e+00 1.762345e+01 -3.997965e-01 3.439708e-03 1.762798e+01 > Total dipole moment: 24 7.099436e+00 1.886909e-01 3.267556e-02 7.102019e+00 1.804497e+01 4.796045e-01 8.305300e-02 1.805153e+01 > Total dipole moment: 25 6.933629e+00 -1.572241e-01 1.360719e-03 6.935412e+00 1.762353e+01 -3.996240e-01 3.458603e-03 1.762806e+01 > Total dipole moment: 26 6.934013e+00 -1.563534e-01 1.442050e-03 6.935775e+00 1.762451e+01 -3.974107e-01 3.665327e-03 1.762899e+01 > Total dipole moment: 27 6.937257e+00 -1.574642e-01 1.293738e-03 6.939044e+00 1.763275e+01 -4.002341e-01 3.288354e-03 1.763730e+01 > Total dipole moment: 28 6.934374e+00 -1.574373e-01 1.334881e-03 6.936161e+00 1.762542e+01 -4.001658e-01 3.392929e-03 1.762997e+01 > Total dipole moment: 29 6.935078e+00 -1.576650e-01 1.239044e-03 6.936870e+00 1.762721e+01 -4.007445e-01 3.149337e-03 1.763177e+01 > Total dipole moment: 30 7.093084e+00 -2.147011e-01 -2.036093e-02 7.096362e+00 1.802883e+01 -5.457160e-01 -5.175234e-02 1.803716e+01 > Total dipole moment: 31 6.217452e+00 -1.508203e-01 -4.727440e-03 6.219283e+00 1.580319e+01 -3.833471e-01 -1.201596e-02 1.580784e+01 > Total dipole moment: 32 6.226937e+00 -1.464224e-01 -3.984579e-03 6.228659e+00 1.582730e+01 -3.721688e-01 -1.012779e-02 1.583168e+01 > Total dipole moment: 33 6.313675e+00 -2.647669e-01 -4.649733e-02 6.319395e+00 1.604776e+01 -6.729705e-01 -1.181845e-01 1.606230e+01 > Total dipole moment: 34 6.328333e+00 -2.610817e-01 -4.384757e-02 6.333868e+00 1.608502e+01 -6.636035e-01 -1.114494e-01 1.609909e+01 > Total dipole moment: 35 6.310756e+00 -3.775290e-01 -2.872010e-03 6.322039e+00 1.604035e+01 -9.595831e-01 -7.299922e-03 1.606902e+01 > Total dipole moment: 36 6.169030e+00 -4.846918e-01 -4.321940e-03 6.188043e+00 1.568011e+01 -1.231964e+00 -1.098528e-02 1.572844e+01 > Total dipole moment: 37 6.242910e+00 1.338075e-01 3.155716e-02 6.244424e+00 1.586790e+01 3.401048e-01 8.021032e-02 1.587175e+01 > Total dipole moment: 38 6.239604e+00 2.069226e-01 3.628025e-02 6.243140e+00 1.585950e+01 5.259449e-01 9.221521e-02 1.586848e+01 > Total dipole moment: 39 6.811871e+00 -1.509971e-01 -9.459148e-04 6.813544e+00 1.731405e+01 -3.837964e-01 -2.404276e-03 1.731830e+01 > Total dipole moment: 40 6.930720e+00 -1.678919e-01 5.650630e-04 6.932753e+00 1.761614e+01 -4.267386e-01 1.436247e-03 1.762130e+01 > Total dipole moment: 41 6.887069e+00 -1.617637e-01 -2.332435e-03 6.888969e+00 1.750519e+01 -4.111624e-01 -5.928459e-03 1.751002e+01 > Total dipole moment: 42 6.650054e+00 -1.202773e-01 -6.651851e-03 6.651145e+00 1.690275e+01 -3.057145e-01 -1.690732e-02 1.690553e+01 > Total dipole moment: 43 7.515696e+00 -1.679612e-01 3.474661e-03 7.517573e+00 1.910300e+01 -4.269148e-01 8.831710e-03 1.910777e+01 > Total dipole moment: 44 7.354136e+00 -1.669695e-01 2.109410e-03 7.356032e+00 1.869235e+01 -4.243941e-01 5.361588e-03 1.869717e+01 > Total dipole moment: 45 7.351452e+00 -1.549165e-01 -1.456138e-04 7.353084e+00 1.868553e+01 -3.937586e-01 -3.701135e-04 1.868968e+01 > Total dipole moment: 46 6.402741e+00 -1.560417e-01 -5.077105e-03 6.404644e+00 1.627415e+01 -3.966184e-01 -1.290472e-02 1.627898e+01 > Total dipole moment: 47 6.469058e+00 -2.668711e-01 -4.614210e-02 6.474725e+00 1.644271e+01 -6.783187e-01 -1.172815e-01 1.645711e+01 > Total dipole moment: 48 6.318908e+00 -5.047556e-01 -6.006655e-03 6.339039e+00 1.606107e+01 -1.282961e+00 -1.526740e-02 1.611223e+01 > Total dipole moment: 49 6.381208e+00 2.462386e-01 3.860461e-02 6.386074e+00 1.621942e+01 6.258762e-01 9.812316e-02 1.623178e+01 < Electronic dipole moment: 0 1.573457e-01 -1.608115e-02 4.783064e-03 1.582376e-01 3.999329e-01 -4.087421e-02 1.215734e-02 4.022000e-01 < Electronic dipole moment: 1 2.548486e-01 -7.877400e-03 1.651838e-02 2.555048e-01 6.477605e-01 -2.002236e-02 4.198555e-02 6.494285e-01 < Electronic dipole moment: 2 1.693992e-01 -1.903946e-02 4.973986e-03 1.705383e-01 4.305698e-01 -4.839350e-02 1.264261e-02 4.334652e-01 < Electronic dipole moment: 3 2.855976e-01 -8.297140e-03 1.466117e-02 2.860940e-01 7.259169e-01 -2.108923e-02 3.726498e-02 7.271787e-01 < Electronic dipole moment: 4 2.037462e-01 -1.891341e-02 3.278657e-03 2.046485e-01 5.178714e-01 -4.807309e-02 8.333517e-03 5.201646e-01 < Electronic dipole moment: 5 2.279961e-01 -3.175888e-02 -5.114063e-03 2.302542e-01 5.795083e-01 -8.072303e-02 -1.299865e-02 5.852478e-01 < Electronic dipole moment: 6 2.501759e-01 -2.966585e-02 -5.403646e-03 2.519866e-01 6.358840e-01 -7.540307e-02 -1.373470e-02 6.404863e-01 < Electronic dipole moment: 7 -1.137501e-01 -1.480908e-02 1.352356e-02 1.155044e-01 -2.891239e-01 -3.764093e-02 3.437347e-02 2.935831e-01 < Electronic dipole moment: 8 5.359765e-01 2.402529e-03 2.067922e-02 5.363806e-01 1.362317e+00 6.106620e-03 5.256133e-02 1.363344e+00 < Electronic dipole moment: 9 -5.567368e-02 -1.282792e-02 1.181249e-02 5.834080e-02 -1.415084e-01 -3.260533e-02 3.002435e-02 1.482876e-01 < Electronic dipole moment: 10 3.205783e-02 9.237449e-03 1.341021e-02 3.595649e-02 8.148290e-02 2.347926e-02 3.408537e-02 9.139229e-02 < Electronic dipole moment: 11 4.777846e-01 6.526628e-03 1.390605e-02 4.780315e-01 1.214408e+00 1.658904e-02 3.534566e-02 1.215035e+00 < Electronic dipole moment: 12 4.539735e-01 -6.520028e-03 1.591654e-02 4.542992e-01 1.153886e+00 -1.657226e-02 4.045581e-02 1.154714e+00 < Electronic dipole moment: 13 3.124487e-01 -3.971504e-02 1.798835e-02 3.154759e-01 7.941655e-01 -1.009456e-01 4.572184e-02 8.018599e-01 < Electronic dipole moment: 14 -1.662470e-01 -1.052998e-01 -1.614352e-02 1.974505e-01 -4.225578e-01 -2.676454e-01 -4.103275e-02 5.018693e-01 < Electronic dipole moment: 15 7.235127e-01 7.077373e-02 -1.256545e-02 7.270746e-01 1.838986e+00 1.798889e-01 -3.193820e-02 1.848040e+00 < Electronic dipole moment: 16 3.181664e-01 -2.748230e-02 2.037054e-02 3.200002e-01 8.086986e-01 -6.985305e-02 5.177676e-02 8.133595e-01 < Electronic dipole moment: 17 1.701430e-01 1.165437e-02 1.817733e-02 1.715077e-01 4.324605e-01 2.962246e-02 4.620218e-02 4.359292e-01 < Electronic dipole moment: 18 3.544598e-01 -3.258229e-03 1.004113e-02 3.546170e-01 9.009472e-01 -8.281593e-03 2.552200e-02 9.013467e-01 < Electronic dipole moment: 19 4.602411e-02 2.574084e-02 1.825238e-02 5.580285e-02 1.169816e-01 6.542670e-02 4.639293e-02 1.418367e-01 < Electronic dipole moment: 20 3.728329e-01 -2.725369e-02 1.620644e-02 3.741788e-01 9.476468e-01 -6.927199e-02 4.119266e-02 9.510678e-01 < Electronic dipole moment: 21 1.459028e-02 -4.463867e-02 9.233439e-03 4.786171e-02 3.708481e-02 -1.134602e-01 2.346906e-02 1.216524e-01 < Electronic dipole moment: 22 6.787168e-02 2.513732e-03 -1.052963e-02 6.872959e-02 1.725126e-01 6.389271e-03 -2.676365e-02 1.746932e-01 < Electronic dipole moment: 23 7.771622e-02 -4.179981e-02 8.344676e-03 8.863785e-02 1.975350e-01 -1.062445e-01 2.121006e-02 2.252950e-01 < Electronic dipole moment: 24 1.231535e-01 -6.455644e-04 -9.890859e-03 1.235517e-01 3.130250e-01 -1.640861e-03 -2.514006e-02 3.140372e-01 < Electronic dipole moment: 25 1.563994e-01 -2.110934e-02 -6.858410e-04 1.578190e-01 3.975277e-01 -5.365461e-02 -1.743234e-03 4.011360e-01 < Electronic dipole moment: 26 -2.399313e-01 -2.704053e-02 -4.160675e-03 2.414861e-01 -6.098447e-01 -6.873019e-02 -1.057538e-02 6.137966e-01 < Electronic dipole moment: 27 2.607806e-01 -2.780531e-02 9.065173e-03 2.624153e-01 6.628382e-01 -7.067407e-02 2.304138e-02 6.669934e-01 < Electronic dipole moment: 28 -7.505797e-02 -4.817285e-02 2.020713e-03 8.920990e-02 -1.907784e-01 -1.224432e-01 5.136140e-03 2.267490e-01 < Electronic dipole moment: 29 -1.536516e-01 4.686215e-03 1.245339e-02 1.542267e-01 -3.905435e-01 1.191117e-02 3.165338e-02 3.920052e-01 < Electronic dipole moment: 30 1.441845e-01 3.884685e-02 7.722761e-03 1.495255e-01 3.664805e-01 9.873887e-02 1.962931e-02 3.800561e-01 < Electronic dipole moment: 31 4.093233e-01 7.495075e-03 4.812710e-03 4.094202e-01 1.040396e+00 1.905058e-02 1.223269e-02 1.040642e+00 < Electronic dipole moment: 32 2.197730e-01 -2.785429e-02 7.072222e-03 2.216440e-01 5.586073e-01 -7.079855e-02 1.797580e-02 5.633629e-01 < Electronic dipole moment: 33 1.449448e-01 -3.493553e-02 1.471663e-02 1.498201e-01 3.684130e-01 -8.879729e-02 3.740596e-02 3.808048e-01 < Electronic dipole moment: 34 2.046076e-01 9.042962e-03 -3.638855e-03 2.048397e-01 5.200608e-01 2.298492e-02 -9.249050e-03 5.206507e-01 < Electronic dipole moment: 35 1.410924e-01 -4.505362e-03 1.823789e-03 1.411761e-01 3.586211e-01 -1.145149e-02 4.635609e-03 3.588339e-01 < Electronic dipole moment: 36 1.638438e-01 -2.828525e-02 5.637400e-04 1.662684e-01 4.164496e-01 -7.189395e-02 1.432884e-03 4.226122e-01 < Electronic dipole moment: 37 1.763160e-01 -2.428171e-02 -1.311544e-03 1.779850e-01 4.481506e-01 -6.171795e-02 -3.333613e-03 4.523927e-01 < Electronic dipole moment: 38 -4.245481e-01 -1.339351e-01 -2.139677e-02 4.456877e-01 -1.079094e+00 -3.404293e-01 -5.438517e-02 1.132825e+00 < Electronic dipole moment: 39 7.597717e-01 9.342457e-02 -1.682130e-02 7.656789e-01 1.931147e+00 2.374616e-01 -4.275549e-02 1.946162e+00 < Electronic dipole moment: 40 4.876229e-01 -6.853223e-02 3.314683e-02 4.935296e-01 1.239414e+00 -1.741916e-01 8.425086e-02 1.254427e+00 < Electronic dipole moment: 41 -1.273804e-01 3.859970e-02 2.567326e-02 1.355538e-01 -3.237688e-01 9.811066e-02 6.525494e-02 3.445434e-01 < Electronic dipole moment: 42 2.828299e-01 -1.892199e-02 4.811461e-03 2.835030e-01 7.188821e-01 -4.809491e-02 1.222952e-02 7.205929e-01 < Electronic dipole moment: 43 1.040997e-01 -6.259303e-02 -1.680150e-02 1.226251e-01 2.645951e-01 -1.590957e-01 -4.270516e-02 3.116820e-01 < Electronic dipole moment: 44 1.374060e-01 -6.435575e-02 -1.873461e-02 1.528825e-01 3.492514e-01 -1.635760e-01 -4.761863e-02 3.885887e-01 < Electronic dipole moment: 45 -2.516654e-01 -1.254904e-01 -3.704587e-02 2.836472e-01 -6.396698e-01 -3.189648e-01 -9.416122e-02 7.209593e-01 < Electronic dipole moment: 46 4.663982e-01 1.545321e-02 -3.334798e-02 4.678442e-01 1.185466e+00 3.927814e-02 -8.476212e-02 1.189142e+00 < Electronic dipole moment: 47 -7.753367e-02 -1.342780e-02 9.562571e-03 7.926676e-02 -1.970710e-01 -3.413006e-02 2.430564e-02 2.014760e-01 < Electronic dipole moment: 48 3.394522e-01 -8.688221e-02 1.554521e-02 3.507392e-01 8.628017e-01 -2.208326e-01 3.951198e-02 8.914903e-01 < Electronic dipole moment: 49 2.316439e-01 -5.329708e-02 -1.156955e-02 2.379776e-01 5.887802e-01 -1.354677e-01 -2.940686e-02 6.048788e-01 > Electronic dipole moment: 0 6.962931e+00 -1.473949e-01 1.503255e-02 6.964507e+00 1.769801e+01 -3.746406e-01 3.820893e-02 1.770201e+01 > Electronic dipole moment: 1 8.266849e+00 -1.738631e-01 2.360743e-02 8.268711e+00 2.101224e+01 -4.419160e-01 6.000411e-02 2.101697e+01 > Electronic dipole moment: 2 6.964099e+00 -1.474187e-01 1.504023e-02 6.965675e+00 1.770098e+01 -3.747009e-01 3.822846e-02 1.770498e+01 > Electronic dipole moment: 3 8.186149e+00 -1.629756e-01 2.038990e-02 8.187796e+00 2.080712e+01 -4.142427e-01 5.182597e-02 2.081131e+01 > Electronic dipole moment: 4 8.052099e+00 -1.718490e-01 2.177994e-02 8.053962e+00 2.046640e+01 -4.367967e-01 5.535909e-02 2.047113e+01 > Electronic dipole moment: 5 6.963698e+00 -1.474092e-01 1.503674e-02 6.965274e+00 1.769996e+01 -3.746769e-01 3.821958e-02 1.770396e+01 > Electronic dipole moment: 6 7.274299e+00 -1.644745e-01 1.553557e-02 7.276175e+00 1.848943e+01 -4.180526e-01 3.948749e-02 1.849419e+01 > Electronic dipole moment: 7 7.105558e+00 -1.509398e-01 1.589525e-02 7.107179e+00 1.806053e+01 -3.836507e-01 4.040169e-02 1.806465e+01 > Electronic dipole moment: 8 7.034960e+00 -1.482183e-01 1.514105e-02 7.036538e+00 1.788109e+01 -3.767335e-01 3.848472e-02 1.788510e+01 > Electronic dipole moment: 9 7.315241e+00 -2.726790e-01 -2.428431e-02 7.320361e+00 1.859349e+01 -6.930810e-01 -6.172457e-02 1.860651e+01 > Electronic dipole moment: 10 6.980877e+00 -1.498013e-01 1.496503e-02 6.982500e+00 1.774362e+01 -3.807571e-01 3.803732e-02 1.774775e+01 > Electronic dipole moment: 11 7.108365e+00 6.751168e-02 3.978763e-02 7.108797e+00 1.806767e+01 1.715976e-01 1.011301e-01 1.806876e+01 > Electronic dipole moment: 12 6.968034e+00 -1.438579e-01 1.557030e-02 6.969536e+00 1.771098e+01 -3.656504e-01 3.957575e-02 1.771480e+01 > Electronic dipole moment: 13 7.075889e+00 -3.222121e-01 1.634534e-02 7.083240e+00 1.798512e+01 -8.189816e-01 4.154573e-02 1.800380e+01 > Electronic dipole moment: 14 7.178525e+00 -1.957746e-01 2.864897e-02 7.181251e+00 1.824599e+01 -4.976095e-01 7.281843e-02 1.825292e+01 > Electronic dipole moment: 15 6.962985e+00 -1.473748e-01 1.503686e-02 6.964561e+00 1.769815e+01 -3.745896e-01 3.821988e-02 1.770215e+01 > Electronic dipole moment: 16 8.006801e+00 -1.799787e-01 1.428960e-02 8.008836e+00 2.035126e+01 -4.574603e-01 3.632055e-02 2.035644e+01 > Electronic dipole moment: 17 7.041370e+00 -1.274984e-01 2.160045e-02 7.042557e+00 1.789738e+01 -3.240688e-01 5.490289e-02 1.790040e+01 > Electronic dipole moment: 18 7.128546e+00 -1.387028e-01 1.897158e-02 7.129920e+00 1.811896e+01 -3.525473e-01 4.822096e-02 1.812245e+01 > Electronic dipole moment: 19 6.963230e+00 -1.474276e-01 1.502377e-02 6.964806e+00 1.769877e+01 -3.747237e-01 3.818662e-02 1.770278e+01 > Electronic dipole moment: 20 6.963231e+00 -1.474215e-01 1.502133e-02 6.964808e+00 1.769877e+01 -3.747081e-01 3.818043e-02 1.770278e+01 > Electronic dipole moment: 21 7.066633e+00 -5.090155e-01 6.096207e-03 7.084944e+00 1.796159e+01 -1.293788e+00 1.549502e-02 1.800814e+01 > Electronic dipole moment: 22 6.963048e+00 -1.473776e-01 1.503130e-02 6.964623e+00 1.769831e+01 -3.745965e-01 3.820577e-02 1.770231e+01 > Electronic dipole moment: 23 6.963018e+00 -1.473973e-01 1.503306e-02 6.964594e+00 1.769823e+01 -3.746466e-01 3.821023e-02 1.770224e+01 > Electronic dipole moment: 24 7.128857e+00 1.985856e-01 4.635533e-02 7.131773e+00 1.811975e+01 5.047544e-01 1.178235e-01 1.812716e+01 > Electronic dipole moment: 25 6.963050e+00 -1.473294e-01 1.504049e-02 6.964625e+00 1.769831e+01 -3.744740e-01 3.822912e-02 1.770231e+01 > Electronic dipole moment: 26 6.963434e+00 -1.464586e-01 1.512182e-02 6.964990e+00 1.769929e+01 -3.722607e-01 3.843585e-02 1.770324e+01 > Electronic dipole moment: 27 6.966678e+00 -1.475694e-01 1.497351e-02 6.968257e+00 1.770753e+01 -3.750842e-01 3.805887e-02 1.771155e+01 > Electronic dipole moment: 28 6.963795e+00 -1.475426e-01 1.501465e-02 6.965374e+00 1.770021e+01 -3.750159e-01 3.816345e-02 1.770422e+01 > Electronic dipole moment: 29 6.964499e+00 -1.477703e-01 1.491882e-02 6.966083e+00 1.770200e+01 -3.755946e-01 3.791986e-02 1.770602e+01 > Electronic dipole moment: 30 7.122505e+00 -2.048064e-01 -6.681162e-03 7.125452e+00 1.810361e+01 -5.205660e-01 -1.698182e-02 1.811110e+01 > Electronic dipole moment: 31 6.246873e+00 -1.409256e-01 8.952332e-03 6.248469e+00 1.587797e+01 -3.581972e-01 2.275456e-02 1.588203e+01 > Electronic dipole moment: 32 6.256358e+00 -1.365277e-01 9.695193e-03 6.257855e+00 1.590208e+01 -3.470189e-01 2.464273e-02 1.590588e+01 > Electronic dipole moment: 33 6.343095e+00 -2.548722e-01 -3.281756e-02 6.348299e+00 1.612254e+01 -6.478206e-01 -8.341394e-02 1.613577e+01 > Electronic dipole moment: 34 6.357754e+00 -2.511869e-01 -3.016780e-02 6.362786e+00 1.615980e+01 -6.384536e-01 -7.667891e-02 1.617259e+01 > Electronic dipole moment: 35 6.340177e+00 -3.676342e-01 1.080776e-02 6.350836e+00 1.611513e+01 -9.344332e-01 2.747060e-02 1.614222e+01 > Electronic dipole moment: 36 6.198451e+00 -4.747971e-01 9.357831e-03 6.216616e+00 1.575489e+01 -1.206814e+00 2.378524e-02 1.580106e+01 > Electronic dipole moment: 37 6.272331e+00 1.437022e-01 4.523694e-02 6.274140e+00 1.594268e+01 3.652547e-01 1.149808e-01 1.594728e+01 > Electronic dipole moment: 38 6.269025e+00 2.168174e-01 4.996002e-02 6.272972e+00 1.593428e+01 5.510949e-01 1.269857e-01 1.594431e+01 > Electronic dipole moment: 39 6.841292e+00 -1.411024e-01 1.273386e-02 6.842758e+00 1.738883e+01 -3.586465e-01 3.236624e-02 1.739256e+01 > Electronic dipole moment: 40 6.960141e+00 -1.579971e-01 1.424483e-02 6.961948e+00 1.769092e+01 -4.015887e-01 3.620677e-02 1.769551e+01 > Electronic dipole moment: 41 6.916490e+00 -1.518689e-01 1.134734e-02 6.918166e+00 1.757997e+01 -3.860124e-01 2.884206e-02 1.758423e+01 > Electronic dipole moment: 42 6.679475e+00 -1.103826e-01 7.027921e-03 6.680390e+00 1.697753e+01 -2.805645e-01 1.786320e-02 1.697986e+01 > Electronic dipole moment: 43 7.545117e+00 -1.580664e-01 1.715443e-02 7.546792e+00 1.917778e+01 -4.017649e-01 4.360223e-02 1.918203e+01 > Electronic dipole moment: 44 7.383557e+00 -1.570747e-01 1.578918e-02 7.385244e+00 1.876713e+01 -3.992442e-01 4.013211e-02 1.877142e+01 > Electronic dipole moment: 45 7.380873e+00 -1.450218e-01 1.353416e-02 7.382310e+00 1.876031e+01 -3.686087e-01 3.440041e-02 1.876396e+01 > Electronic dipole moment: 46 6.432162e+00 -1.461469e-01 8.602667e-03 6.433828e+00 1.634893e+01 -3.714685e-01 2.186580e-02 1.635316e+01 > Electronic dipole moment: 47 6.498479e+00 -2.569763e-01 -3.246232e-02 6.503639e+00 1.651749e+01 -6.531688e-01 -8.251101e-02 1.653060e+01 > Electronic dipole moment: 48 6.348329e+00 -4.948609e-01 7.673117e-03 6.367592e+00 1.613585e+01 -1.257811e+00 1.950312e-02 1.618481e+01 > Electronic dipole moment: 49 6.410629e+00 2.561333e-01 5.228438e-02 6.415957e+00 1.629420e+01 6.510261e-01 1.328937e-01 1.630774e+01 < Transition dipole moment: 0 -> 1 1.803226e-02 2.262939e-02 6.081580e-01 6.088460e-01 4.583345e-02 5.751818e-02 1.545784e+00 1.547533e+00 < Transition dipole moment: 0 -> 2 7.559596e-02 6.094222e-01 -1.967128e-02 6.144079e-01 1.921458e-01 1.548997e+00 -4.999942e-02 1.561669e+00 < Transition dipole moment: 0 -> 3 -4.722128e-03 -9.527857e-03 2.090731e-03 1.083742e-02 -1.200245e-02 -2.421740e-02 5.314109e-03 2.754598e-02 < Transition dipole moment: 0 -> 4 -1.479518e-03 3.732853e-02 -9.387238e-03 3.851919e-02 -3.760561e-03 9.487968e-02 -2.385998e-02 9.790604e-02 < Transition dipole moment: 0 -> 5 7.546534e-01 -6.543328e-02 -6.775105e-03 7.575151e-01 1.918138e+00 -1.663148e-01 -1.722060e-02 1.925412e+00 < Transition dipole moment: 0 -> 6 7.814290e-02 6.453371e-03 9.125646e-03 7.893818e-02 1.986195e-01 1.640284e-02 2.319508e-02 2.006409e-01 < Transition dipole moment: 0 -> 7 -1.422070e-03 -1.800606e-02 3.217596e-02 3.689895e-02 -3.614542e-03 -4.576684e-02 8.178314e-02 9.378780e-02 < Transition dipole moment: 0 -> 8 -1.403545e-03 -3.996919e-03 4.515503e-03 6.191532e-03 -3.567457e-03 -1.015916e-02 1.147727e-02 1.573731e-02 < Transition dipole moment: 0 -> 9 5.987424e-02 1.653163e-01 8.329205e-03 1.760221e-01 1.521852e-01 4.201923e-01 2.117073e-02 4.474037e-01 < Transition dipole moment: 0 -> 10 -3.741769e-02 -5.054747e-02 -1.206581e-01 1.360643e-01 -9.510631e-02 -1.284789e-01 -3.066823e-01 3.458411e-01 < Transition dipole moment: 0 -> 11 -1.223207e-01 -6.009688e-01 6.227321e-02 6.164445e-01 -3.109083e-01 -1.527511e+00 1.582827e-01 1.566846e+00 < Transition dipole moment: 0 -> 12 -1.169148e-02 -7.669977e-02 -7.408825e-01 7.449339e-01 -2.971677e-02 -1.949514e-01 -1.883136e+00 1.893433e+00 < Transition dipole moment: 0 -> 13 -6.945709e-01 -5.279542e-02 -2.835951e-02 6.971516e-01 -1.765423e+00 -1.341926e-01 -7.208271e-02 1.771983e+00 < Transition dipole moment: 0 -> 14 2.442164e-01 7.497112e-03 -5.316584e-02 2.500489e-01 6.207362e-01 1.905576e-02 -1.351341e-01 6.355610e-01 < Transition dipole moment: 0 -> 15 3.046805e-02 1.763270e-02 1.654111e-02 3.889502e-02 7.744209e-02 4.481785e-02 4.204332e-02 9.886130e-02 < Transition dipole moment: 0 -> 16 -9.111245e-02 4.379830e-02 -9.094595e-03 1.015011e-01 -2.315848e-01 1.113242e-01 -2.311616e-02 2.579902e-01 < Transition dipole moment: 0 -> 17 1.861622e-01 -1.482646e-02 2.585085e-03 1.867696e-01 4.731773e-01 -3.768512e-02 6.570631e-03 4.747211e-01 < Transition dipole moment: 0 -> 18 4.831094e-02 -4.447976e-02 -8.975063e-01 8.999055e-01 1.227942e-01 -1.130563e-01 -2.281234e+00 2.287332e+00 < Transition dipole moment: 0 -> 19 1.361947e-01 1.337317e-02 -5.088055e-02 1.460023e-01 3.461725e-01 3.399122e-02 -1.293255e-01 3.711009e-01 < Transition dipole moment: 0 -> 20 1.810734e-01 -9.701088e-01 6.633474e-02 9.890900e-01 4.602428e-01 -2.465771e+00 1.686061e-01 2.514016e+00 < Transition dipole moment: 0 -> 21 -1.239683e-02 9.144656e-03 7.017816e-03 1.692796e-02 -3.150959e-02 2.324340e-02 1.783751e-02 4.302658e-02 < Transition dipole moment: 0 -> 22 -3.671765e-02 4.650334e-03 7.625925e-03 3.778844e-02 -9.332697e-02 1.181997e-02 1.938317e-02 9.604864e-02 < Transition dipole moment: 0 -> 23 5.370870e-03 -5.421064e-02 8.658546e-01 8.675667e-01 1.365139e-02 -1.377897e-01 2.200783e+00 2.205135e+00 < Transition dipole moment: 0 -> 24 4.122287e-02 8.185632e-01 8.793682e-02 8.243045e-01 1.047781e-01 2.080580e+00 2.235131e-01 2.095173e+00 < Transition dipole moment: 0 -> 25 7.990014e-01 2.140416e-01 3.521122e-03 8.271816e-01 2.030859e+00 5.440397e-01 8.949801e-03 2.102486e+00 < Transition dipole moment: 0 -> 26 -2.083088e-02 6.954943e-02 -1.319502e-01 1.506052e-01 -5.294682e-02 1.767770e-01 -3.353841e-01 3.828002e-01 < Transition dipole moment: 0 -> 27 2.292772e-02 -8.272617e-02 1.276856e-01 1.538600e-01 5.827647e-02 -2.102690e-01 3.245444e-01 3.910732e-01 < Transition dipole moment: 0 -> 28 -8.457263e-02 2.503335e-01 3.003075e-01 4.000050e-01 -2.149622e-01 6.362844e-01 7.633058e-01 1.016711e+00 < Transition dipole moment: 0 -> 29 -1.317979e-03 3.006293e-03 7.364294e-01 7.364367e-01 -3.349968e-03 7.641236e-03 1.871817e+00 1.871836e+00 < Transition dipole moment: 0 -> 30 1.819057e-01 -8.066476e-01 9.011030e-02 8.317992e-01 4.623582e-01 -2.050294e+00 2.290376e-01 2.114223e+00 < Transition dipole moment: 0 -> 31 -8.064972e-03 -4.749661e-02 -2.586271e-01 2.630760e-01 -2.049912e-02 -1.207244e-01 -6.573647e-01 6.686725e-01 < Transition dipole moment: 0 -> 32 7.465657e-02 -1.903298e-02 -1.185714e-02 7.795158e-02 1.897581e-01 -4.837702e-02 -3.013785e-02 1.981332e-01 < Transition dipole moment: 0 -> 33 -1.262269e-03 2.262383e-03 1.674610e-03 3.084805e-03 -3.208368e-03 5.750406e-03 4.256435e-03 7.840793e-03 < Transition dipole moment: 0 -> 34 3.037848e-03 1.717629e-03 1.900754e-03 3.973869e-03 7.721442e-03 4.365777e-03 4.831235e-03 1.010057e-02 < Transition dipole moment: 0 -> 35 1.008030e+00 -1.805199e-02 -4.507910e-03 1.008202e+00 2.562158e+00 -4.588360e-02 -1.145797e-02 2.562594e+00 < Transition dipole moment: 0 -> 36 -8.829405e-03 -5.811632e-03 -3.455470e-03 1.112087e-02 -2.244211e-02 -1.477170e-02 -8.782931e-03 2.826644e-02 < Transition dipole moment: 0 -> 37 1.598060e-01 3.145469e-02 7.316809e-03 1.630365e-01 4.061864e-01 7.994986e-02 1.859748e-02 4.143974e-01 < Transition dipole moment: 0 -> 38 -1.297490e-02 2.142586e-02 2.225567e-01 2.239619e-01 -3.297892e-02 5.445913e-02 5.656829e-01 5.692544e-01 < Transition dipole moment: 0 -> 39 7.237522e-03 1.405480e-02 -2.209835e-01 2.215483e-01 1.839595e-02 3.572376e-02 -5.616842e-01 5.631197e-01 < Transition dipole moment: 0 -> 40 1.018213e-02 -4.649957e-02 -2.944581e-02 5.597268e-02 2.588039e-02 -1.181901e-01 -7.484379e-02 1.422684e-01 < Transition dipole moment: 0 -> 41 -3.779970e-02 3.363498e-01 -1.400485e-02 3.387568e-01 -9.607727e-02 8.549161e-01 -3.559680e-02 8.610340e-01 < Transition dipole moment: 0 -> 42 6.193582e-02 5.647310e-03 3.512081e-03 6.229183e-02 1.574252e-01 1.435403e-02 8.926821e-03 1.583301e-01 < Transition dipole moment: 0 -> 43 7.472197e-01 5.145290e-03 3.718225e-03 7.472466e-01 1.899243e+00 1.307803e-02 9.450788e-03 1.899312e+00 < Transition dipole moment: 0 -> 44 6.149430e-02 3.777237e-03 1.108989e-03 6.162018e-02 1.563029e-01 9.600780e-03 2.818769e-03 1.566229e-01 < Transition dipole moment: 0 -> 45 8.802552e-03 -2.466230e-03 -1.713320e-02 1.941942e-02 2.237386e-02 -6.268532e-03 -4.354826e-02 4.935925e-02 < Transition dipole moment: 0 -> 46 7.248238e-03 -1.529543e-03 -6.408599e-02 6.451272e-02 1.842319e-02 -3.887711e-03 -1.628904e-01 1.639750e-01 < Transition dipole moment: 0 -> 47 3.888455e-03 8.433425e-03 1.893689e-02 2.109143e-02 9.883470e-03 2.143563e-02 4.813278e-02 5.360908e-02 < Transition dipole moment: 0 -> 48 1.878908e-02 -6.409536e-02 9.228743e-04 6.679893e-02 4.775710e-02 -1.629142e-01 2.345713e-03 1.697860e-01 < Transition dipole moment: 0 -> 49 9.860533e-02 1.024109e-02 3.111451e-03 9.918453e-02 2.506298e-01 2.603027e-02 7.908521e-03 2.521020e-01 > Transition dipole moment: 0 -> 1 -1.126773e-03 4.202113e-04 7.720641e-03 7.813738e-03 -2.863973e-03 1.068071e-03 1.962392e-02 1.986054e-02 > Transition dipole moment: 0 -> 2 -6.636229e-07 1.138485e-05 2.305372e-04 2.308191e-04 -1.686761e-06 2.893740e-05 5.859671e-04 5.866836e-04 > Transition dipole moment: 0 -> 3 -3.027460e-02 -4.729768e-03 5.766905e-03 3.117979e-02 -7.695036e-02 -1.202187e-02 1.465801e-02 7.925112e-02 > Transition dipole moment: 0 -> 4 -1.355976e-01 4.596009e-03 1.853869e-03 1.356881e-01 -3.446548e-01 1.168189e-02 4.712066e-03 3.448849e-01 > Transition dipole moment: 0 -> 5 -2.178161e-03 1.963035e-04 2.986721e-04 2.207289e-03 -5.536334e-03 4.989539e-04 7.591490e-04 5.610371e-03 > Transition dipole moment: 0 -> 6 -4.352345e-03 -1.328081e-02 -1.709529e-01 1.715233e-01 -1.106256e-02 -3.375645e-02 -4.345191e-01 4.359687e-01 > Transition dipole moment: 0 -> 7 -4.729815e-02 7.686189e-03 -1.654624e-02 5.069488e-02 -1.202199e-01 1.953635e-02 -4.205636e-02 1.288536e-01 > Transition dipole moment: 0 -> 8 2.158245e-04 2.762175e-03 8.386735e-03 8.832526e-03 5.485712e-04 7.020750e-03 2.131696e-02 2.245005e-02 > Transition dipole moment: 0 -> 9 -1.129108e-02 2.280048e-02 4.636113e-01 4.643089e-01 -2.869907e-02 5.795305e-02 1.178383e+00 1.180156e+00 > Transition dipole moment: 0 -> 10 2.870436e-03 2.198213e-02 2.540531e-02 3.371770e-02 7.295922e-03 5.587301e-02 6.457388e-02 8.570187e-02 > Transition dipole moment: 0 -> 11 -5.494729e-03 -4.625300e-02 1.523611e-01 1.593218e-01 -1.396621e-02 -1.175634e-01 3.872633e-01 4.049557e-01 > Transition dipole moment: 0 -> 12 1.166968e-02 6.908566e-03 2.491487e-02 2.836654e-02 2.966137e-02 1.755983e-02 6.332729e-02 7.210056e-02 > Transition dipole moment: 0 -> 13 6.004305e-02 1.877401e-01 1.045470e-01 2.231179e-01 1.526142e-01 4.771878e-01 2.657320e-01 5.671092e-01 > Transition dipole moment: 0 -> 14 -7.207821e-03 -1.570652e-01 3.458545e-01 3.799168e-01 -1.832046e-02 -3.992200e-01 8.790748e-01 9.656525e-01 > Transition dipole moment: 0 -> 15 5.709715e-04 -1.905775e-03 -5.250818e-04 2.057595e-03 1.451265e-03 -4.843998e-03 -1.334625e-03 5.229886e-03 > Transition dipole moment: 0 -> 16 6.608160e-04 -1.850672e-03 7.851054e-02 7.853513e-02 1.679627e-03 -4.703939e-03 1.995539e-01 1.996164e-01 > Transition dipole moment: 0 -> 17 8.988065e-02 -6.665790e-03 -1.247937e-03 9.013613e-02 2.284539e-01 -1.694275e-02 -3.171941e-03 2.291032e-01 > Transition dipole moment: 0 -> 18 5.531418e-01 -1.616621e-02 1.189364e-04 5.533780e-01 1.405947e+00 -4.109041e-02 3.023062e-04 1.406547e+00 > Transition dipole moment: 0 -> 19 -4.187949e-04 -1.379118e-03 4.286964e-03 4.522767e-03 -1.064471e-03 -3.505369e-03 1.089638e-02 1.149573e-02 > Transition dipole moment: 0 -> 20 -4.544338e-03 4.779870e-03 1.015191e-03 6.672989e-03 -1.155056e-02 1.214922e-02 2.580359e-03 1.696105e-02 > Transition dipole moment: 0 -> 21 -5.388859e-03 1.590398e-02 1.751522e-01 1.759553e-01 -1.369712e-02 4.042388e-02 4.451926e-01 4.472339e-01 > Transition dipole moment: 0 -> 22 -2.019990e-03 2.905726e-03 -2.528718e-04 3.547894e-03 -5.134303e-03 7.385621e-03 -6.427360e-04 9.017848e-03 > Transition dipole moment: 0 -> 23 3.060598e-04 -2.557584e-04 6.671003e-04 7.772437e-04 7.779265e-04 -6.500733e-04 1.695600e-03 1.975557e-03 > Transition dipole moment: 0 -> 24 -5.930883e-03 1.922234e-01 -1.478763e-02 1.928826e-01 -1.507481e-02 4.885832e-01 -3.758641e-02 4.902587e-01 > Transition dipole moment: 0 -> 25 -7.183158e-04 -2.617005e-03 2.318942e-03 3.569619e-03 -1.825777e-03 -6.651765e-03 5.894163e-03 9.073069e-03 > Transition dipole moment: 0 -> 26 2.650871e-03 8.662368e-03 7.211495e-04 9.087563e-03 6.737844e-03 2.201755e-02 1.832979e-03 2.309829e-02 > Transition dipole moment: 0 -> 27 6.928077e-02 -4.563218e-03 7.541262e-05 6.943093e-02 1.760942e-01 -1.159855e-02 1.916798e-04 1.764759e-01 > Transition dipole moment: 0 -> 28 -6.231310e-04 -5.702291e-05 3.617391e-03 3.671112e-03 -1.583841e-03 -1.449378e-04 9.194493e-03 9.331037e-03 > Transition dipole moment: 0 -> 29 4.933180e-04 8.201523e-04 3.286876e-03 3.423386e-03 1.253890e-03 2.084620e-03 8.354408e-03 8.701380e-03 > Transition dipole moment: 0 -> 30 3.933301e-02 -1.491268e-02 4.924868e-03 4.235243e-02 9.997456e-02 -3.790427e-02 1.251777e-02 1.076492e-01 > Transition dipole moment: 0 -> 31 -8.571460e-04 6.832667e-03 -2.489312e-02 2.582804e-02 -2.178648e-03 1.736691e-02 -6.327201e-02 6.564833e-02 > Transition dipole moment: 0 -> 32 -1.694262e-02 -2.409643e-02 -7.252587e-03 3.033629e-02 -4.306386e-02 -6.124704e-02 -1.843424e-02 7.710718e-02 > Transition dipole moment: 0 -> 33 1.329945e-03 -1.062090e-02 5.365538e-02 5.471263e-02 3.380385e-03 -2.699563e-02 1.363784e-01 1.390657e-01 > Transition dipole moment: 0 -> 34 2.553124e-02 4.963463e-02 1.454244e-02 5.767949e-02 6.489395e-02 1.261587e-01 3.696319e-02 1.466067e-01 > Transition dipole moment: 0 -> 35 6.201071e-02 9.023652e-03 -9.113549e-03 6.332307e-02 1.576155e-01 2.293584e-02 -2.316433e-02 1.609512e-01 > Transition dipole moment: 0 -> 36 9.583319e-03 -1.080674e-02 3.237720e-02 3.545291e-02 2.435837e-02 -2.746799e-02 8.229466e-02 9.011233e-02 > Transition dipole moment: 0 -> 37 -2.599489e-02 3.782631e-02 2.064354e-02 5.032613e-02 -6.607243e-02 9.614492e-02 5.247064e-02 1.279163e-01 > Transition dipole moment: 0 -> 38 2.001073e-02 -3.160362e-02 1.530196e-02 4.041495e-02 5.086222e-02 -8.032840e-02 3.889372e-02 1.027246e-01 > Transition dipole moment: 0 -> 39 9.148838e-02 -2.432401e-03 3.253475e-03 9.157852e-02 2.325403e-01 -6.182547e-03 8.269510e-03 2.327694e-01 > Transition dipole moment: 0 -> 40 -2.134816e-02 2.789061e-03 2.197164e-02 3.076159e-02 -5.426161e-02 7.089087e-03 5.584634e-02 7.818818e-02 > Transition dipole moment: 0 -> 41 8.290023e-02 -2.037970e-02 -2.913205e-03 8.541819e-02 2.107114e-01 -5.180003e-02 -7.404631e-03 2.171114e-01 > Transition dipole moment: 0 -> 42 2.088017e-01 -1.936621e-02 -2.087630e-03 2.097083e-01 5.307211e-01 -4.922400e-02 -5.306227e-03 5.330254e-01 > Transition dipole moment: 0 -> 43 -4.301934e-02 2.880954e-03 9.581014e-04 4.312634e-02 -1.093443e-01 7.322656e-03 2.435251e-03 1.096162e-01 > Transition dipole moment: 0 -> 44 -1.340193e-03 2.932262e-03 7.267611e-02 7.274759e-02 -3.406432e-03 7.453067e-03 1.847243e-01 1.849060e-01 > Transition dipole moment: 0 -> 45 -9.399414e-03 8.720891e-02 3.497781e-03 8.778370e-02 -2.389093e-02 2.216630e-01 8.890475e-03 2.231240e-01 > Transition dipole moment: 0 -> 46 2.601887e-01 -2.954864e-03 1.732603e-03 2.602112e-01 6.613338e-01 -7.510516e-03 4.403839e-03 6.613912e-01 > Transition dipole moment: 0 -> 47 -5.440531e-02 -4.674246e-03 1.810128e-03 5.463573e-02 -1.382845e-01 -1.188075e-02 4.600888e-03 1.388702e-01 > Transition dipole moment: 0 -> 48 7.071528e-03 -1.442090e-03 -3.305404e-02 3.383276e-02 1.797403e-02 -3.665427e-03 -8.401500e-02 8.599431e-02 > Transition dipole moment: 0 -> 49 1.547237e-02 -3.370221e-02 2.055213e-03 3.714104e-02 3.932686e-02 -8.566248e-02 5.223831e-03 9.440313e-02 < Core kinetic: 7.629363e-02 2.076072e+00 < Core repulsion: 2.655647e+01 7.226442e+02 > Core kinetic: 2.431337e-01 6.616057e+00 > Core repulsion: 2.643511e+01 7.193417e+02 < (inc. core rep.): -4.989296e+00 -1.357668e+02 < Total: -4.913003e+00 -1.336907e+02 < Error: 3.799684e-05 1.033955e-03 > (inc. core rep.): 1.249461e+01 3.399984e+02 > Total: 1.273775e+01 3.466145e+02 > Error: 8.905134e-03 2.423230e-01 < Atom coordinates: 0 C -2.435534e-03 3.788777e-02 -1.583135e-05 -1.288829e-03 2.004934e-02 -8.377588e-06 < Atom coordinates: 1 C 2.825309e+00 -2.853046e-02 3.754114e-03 1.495089e+00 -1.509767e-02 1.986592e-03 < Atom coordinates: 2 H -6.708935e-01 1.984786e+00 1.836519e-03 -3.550216e-01 1.050304e+00 9.718442e-04 < Atom coordinates: 3 H -7.043463e-01 -9.919221e-01 -1.751483e+00 -3.727240e-01 -5.249025e-01 -9.268449e-01 < Atom coordinates: 4 H -7.083566e-01 -9.929097e-01 1.716989e+00 -3.748462e-01 -5.254252e-01 9.085915e-01 < Atom coordinates: 5 H 3.508717e+00 9.914138e-01 -1.715560e+00 1.856733e+00 5.246336e-01 -9.078355e-01 < Atom coordinates: 6 H 3.467023e+00 9.990340e-01 1.733359e+00 1.834670e+00 5.286660e-01 9.172540e-01 < Atom coordinates: 7 H 3.524314e+00 -1.982322e+00 4.288785e-05 1.864987e+00 -1.048999e+00 2.269527e-05 > Atom coordinates: 0 C -2.836751e-03 3.770098e-02 -5.752323e-05 -1.501144e-03 1.995050e-02 -3.043998e-05 > Atom coordinates: 1 C 2.825929e+00 -2.843426e-02 3.778313e-03 1.495417e+00 -1.504676e-02 1.999397e-03 > Atom coordinates: 2 H -6.777174e-01 1.997199e+00 1.978434e-03 -3.586326e-01 1.056872e+00 1.046942e-03 > Atom coordinates: 3 H -7.109184e-01 -9.970938e-01 -1.762375e+00 -3.762018e-01 -5.276393e-01 -9.326086e-01 > Atom coordinates: 4 H -7.149916e-01 -9.981064e-01 1.727991e+00 -3.783572e-01 -5.281751e-01 9.144134e-01 > Atom coordinates: 5 H 3.514505e+00 9.987579e-01 -1.729464e+00 1.859796e+00 5.285199e-01 -9.151929e-01 > Atom coordinates: 6 H 3.472600e+00 1.006463e+00 1.747300e+00 1.837621e+00 5.325975e-01 9.246315e-01 > Atom coordinates: 7 H 3.530375e+00 -1.998059e+00 -3.823113e-05 1.868194e+00 -1.057327e+00 -2.023104e-05 < Center of Mass: 1.409688e+00 4.008527e-03 9.965642e-04 7.459748e-01 2.121221e-03 5.273591e-04 > Center of Mass: 1.409688e+00 4.008540e-03 9.965667e-04 7.459748e-01 2.121228e-03 5.273604e-04 < Atom momenta: 0 C -1.238658e-01 4.804693e-03 -7.843032e-04 -1.032096e+01 4.003448e-01 -6.535104e-02 < Atom momenta: 1 C 1.238901e-01 -9.398486e-03 -1.286721e-03 1.032298e+01 -7.831165e-01 -1.072144e-01 < Atom momenta: 2 H -4.029901e-02 7.376359e-02 -2.278638e-04 -3.357862e+00 6.146254e+00 -1.898646e-02 < Atom momenta: 3 H -3.712704e-02 -3.531845e-02 -5.489559e-02 -3.093562e+00 -2.942863e+00 -4.574103e+00 < Atom momenta: 4 H -3.890563e-02 -3.709832e-02 5.605785e-02 -3.241761e+00 -3.091169e+00 4.670946e+00 < Atom momenta: 5 H 3.879725e-02 3.716176e-02 -5.720623e-02 3.232730e+00 3.096455e+00 -4.766634e+00 < Atom momenta: 6 H 3.748764e-02 3.742011e-02 5.815858e-02 3.123608e+00 3.117982e+00 4.845987e+00 < Atom momenta: 7 H 4.002256e-02 -7.133489e-02 1.842852e-04 3.334827e+00 -5.943886e+00 1.535532e-02 > Atom momenta: 0 C -1.442678e-01 -4.693126e-03 -2.901605e-03 -1.202093e+01 -3.910486e-01 -2.417725e-01 > Atom momenta: 1 C 1.555145e-01 -4.511245e-03 -5.393281e-05 1.295804e+01 -3.758936e-01 -4.493880e-03 > Atom momenta: 2 H -6.927685e-02 1.264094e-01 3.782034e-04 -5.772402e+00 1.053289e+01 3.151330e-02 > Atom momenta: 3 H -6.503415e-02 -5.723482e-02 -1.011055e-01 -5.418885e+00 -4.769016e+00 -8.424485e+00 > Atom momenta: 4 H -6.707758e-02 -5.911574e-02 1.027345e-01 -5.589151e+00 -4.925742e+00 8.560216e+00 > Atom momenta: 5 H 6.332564e-02 6.828918e-02 -1.161658e-01 5.276526e+00 5.690106e+00 -9.679361e+00 > Atom momenta: 6 H 6.111908e-02 6.891028e-02 1.172759e-01 5.092667e+00 5.741858e+00 9.771863e+00 > Atom momenta: 7 H 6.569720e-02 -1.380539e-01 -1.617822e-04 5.474133e+00 -1.150316e+01 -1.348029e-02 MPI processes: 1 MKL_NUM_THREADS:2 OMP_NUM_THREADS:2 command: ../src/molds < c2h6_zindos_directCIS_singlet_force.in > temp.dat command: diff c2h6_zindos_directCIS_singlet_force.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < Energy of MO: 0 occ -1.391346e+00 -3.786076e+01 < Energy of MO: 1 occ -9.531654e-01 -2.593716e+01 < Energy of MO: 2 occ -6.906617e-01 -1.879401e+01 < Energy of MO: 3 occ -6.837851e-01 -1.860689e+01 < Energy of MO: 4 occ -5.644350e-01 -1.535918e+01 < Energy of MO: 5 occ -4.972510e-01 -1.353100e+01 < Energy of MO: 6 occ -4.889483e-01 -1.330507e+01 < Energy of MO: 7 unocc 1.401040e-01 3.812454e+00 < Energy of MO: 8 unocc 1.649796e-01 4.489360e+00 < Energy of MO: 9 unocc 2.515771e-01 6.845815e+00 < Energy of MO: 10 unocc 2.568032e-01 6.988027e+00 < Energy of MO: 11 unocc 2.621120e-01 7.132488e+00 < Energy of MO: 12 unocc 2.639601e-01 7.182778e+00 < Energy of MO: 13 unocc 3.422138e-01 9.312185e+00 > Energy of MO: 0 occ -3.405265e+00 -9.266272e+01 > Energy of MO: 1 occ -2.918231e+00 -7.940974e+01 > Energy of MO: 2 occ -2.788078e+00 -7.586807e+01 > Energy of MO: 3 occ -2.783632e+00 -7.574708e+01 > Energy of MO: 4 occ -2.561160e+00 -6.969326e+01 > Energy of MO: 5 occ -2.295700e+00 -6.246968e+01 > Energy of MO: 6 occ -2.288979e+00 -6.228680e+01 > Energy of MO: 7 unocc -2.089608e+00 -5.686158e+01 > Energy of MO: 8 unocc -1.994820e+00 -5.428225e+01 > Energy of MO: 9 unocc -1.993998e+00 -5.425988e+01 > Energy of MO: 10 unocc -1.819395e+00 -4.950866e+01 > Energy of MO: 11 unocc -1.663471e+00 -4.526571e+01 > Energy of MO: 12 unocc -1.643714e+00 -4.472808e+01 > Energy of MO: 13 unocc -1.633562e+00 -4.445184e+01 < Electronic energy(SCF): -5.340728e+00 -1.453298e+02 > Electronic energy(SCF): 1.260638e+01 3.430399e+02 < Total Dipole moment(SCF): 1.297759e-01 -2.690253e-02 -9.171420e-03 1.328520e-01 3.298575e-01 -6.837943e-02 -2.331143e-02 3.376761e-01 > Total Dipole moment(SCF): 6.897991e+00 -1.585790e-01 7.604333e-04 6.899814e+00 1.753295e+01 -4.030676e-01 1.932829e-03 1.753758e+01 < Electronic Dipole moment(SCF): 1.574628e-01 -1.556695e-02 4.972981e-03 1.583086e-01 4.002306e-01 -3.956724e-02 1.264006e-02 4.023803e-01 > Electronic Dipole moment(SCF): 6.925678e+00 -1.472434e-01 1.490483e-02 6.927259e+00 1.760332e+01 -3.742554e-01 3.788432e-02 1.760734e+01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -5.161257e-02 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -5.271057e-02 < Mulliken charge(SCF): 0 2 H 1.000000e+00 2.326262e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 1.219337e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 1.486492e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 1.578904e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 1.599962e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 2.221356e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -5.377461e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.795260e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Excitation energies: 1 4.277634e-01 1.164013e+01 9.852585e-01 (6 -> 7) < Excitation energies: 2 4.355293e-01 1.185145e+01 9.851348e-01 (5 -> 7) < Excitation energies: 3 4.503799e-01 1.225556e+01 9.815653e-01 (6 -> 8) < Excitation energies: 4 4.569359e-01 1.243396e+01 9.782131e-01 (5 -> 8) < Excitation energies: 5 4.987458e-01 1.357167e+01 9.919584e-01 (4 -> 7) < Excitation energies: 6 5.092355e-01 1.385711e+01 9.557480e-01 (4 -> 8) < Excitation energies: 7 5.169548e-01 1.406717e+01 6.822018e-01 (6 -> 12) < Excitation energies: 8 5.211040e-01 1.418008e+01 -7.053748e-01 (6 -> 11) < Excitation energies: 9 5.352123e-01 1.456398e+01 -6.438341e-01 (6 -> 9) < Excitation energies: 10 5.375347e-01 1.462718e+01 6.639780e-01 (6 -> 12) < Excitation energies: 11 5.401140e-01 1.469737e+01 -6.401453e-01 (6 -> 10) < Excitation energies: 12 5.471225e-01 1.488808e+01 6.337223e-01 (6 -> 11) < Excitation energies: 13 5.733530e-01 1.560185e+01 6.311796e-01 (5 -> 11) < Excitation energies: 14 5.752293e-01 1.565291e+01 8.529643e-01 (4 -> 9) < Excitation energies: 15 5.792640e-01 1.576270e+01 8.753867e-01 (4 -> 10) < Excitation energies: 16 5.851928e-01 1.592404e+01 -6.518203e-01 (4 -> 11) < Excitation energies: 17 5.857205e-01 1.593839e+01 6.604136e-01 (4 -> 12) < Excitation energies: 18 6.013947e-01 1.636491e+01 7.887539e-01 (6 -> 13) < Excitation energies: 19 6.058033e-01 1.648488e+01 6.388687e-01 (5 -> 12) < Excitation energies: 20 6.149055e-01 1.673256e+01 7.669006e-01 (5 -> 13) < Excitation energies: 21 6.201229e-01 1.687454e+01 9.856819e-01 (3 -> 7) < Excitation energies: 22 6.268905e-01 1.705870e+01 9.846702e-01 (2 -> 7) < Excitation energies: 23 6.537009e-01 1.778825e+01 9.483383e-01 (3 -> 8) < Excitation energies: 24 6.596186e-01 1.794928e+01 9.462007e-01 (2 -> 8) < Excitation energies: 25 7.067267e-01 1.923117e+01 6.955949e-01 (4 -> 13) < Excitation energies: 26 7.243762e-01 1.971144e+01 -6.782455e-01 (2 -> 9) < Excitation energies: 27 7.284808e-01 1.982313e+01 -6.955718e-01 (3 -> 11) < Excitation energies: 28 7.373594e-01 2.006473e+01 5.784601e-01 (3 -> 9) < Excitation energies: 29 7.381239e-01 2.008553e+01 7.274088e-01 (3 -> 12) < Excitation energies: 30 7.390479e-01 2.011068e+01 6.011135e-01 (3 -> 10) < Excitation energies: 31 7.406576e-01 2.015448e+01 6.685228e-01 (3 -> 11) < Excitation energies: 32 7.850267e-01 2.136183e+01 6.203426e-01 (2 -> 11) < Excitation energies: 33 7.869183e-01 2.141331e+01 9.758576e-01 (3 -> 13) < Excitation energies: 34 7.956167e-01 2.165001e+01 9.381395e-01 (2 -> 13) < Excitation energies: 35 8.246320e-01 2.243956e+01 5.762137e-01 (4 -> 13) < Excitation energies: 36 9.085601e-01 2.472338e+01 9.133785e-01 (1 -> 7) < Excitation energies: 37 9.618861e-01 2.617446e+01 8.905098e-01 (1 -> 8) < Excitation energies: 38 1.004260e+00 2.732751e+01 9.951758e-01 (1 -> 9) < Excitation energies: 39 1.009470e+00 2.746931e+01 9.949604e-01 (1 -> 10) < Excitation energies: 40 1.015228e+00 2.762599e+01 9.861295e-01 (1 -> 11) < Excitation energies: 41 1.017333e+00 2.768326e+01 9.855201e-01 (1 -> 12) < Excitation energies: 42 1.088764e+00 2.962702e+01 9.743170e-01 (1 -> 13) < Excitation energies: 43 1.353183e+00 3.682227e+01 9.747214e-01 (0 -> 7) < Excitation energies: 44 1.359236e+00 3.698699e+01 9.932691e-01 (0 -> 8) < Excitation energies: 45 1.438055e+00 3.913179e+01 9.133167e-01 (0 -> 9) < Excitation energies: 46 1.445893e+00 3.934508e+01 8.986176e-01 (0 -> 10) < Excitation energies: 47 1.448587e+00 3.941838e+01 8.659932e-01 (0 -> 12) < Excitation energies: 48 1.453102e+00 3.954122e+01 8.834486e-01 (0 -> 11) < Excitation energies: 49 1.553220e+00 4.226561e+01 9.840767e-01 (0 -> 13) > Excitation energies: 1 1.402671e-01 3.816893e+00 9.666273e-01 (6 -> 7) > Excitation energies: 2 1.478802e-01 4.024057e+00 2.938246e-02 (6 -> 7) > Excitation energies: 3 2.658137e-01 7.233218e+00 9.964902e-01 (6 -> 9) > Excitation energies: 4 2.683389e-01 7.301931e+00 9.373261e-01 (6 -> 8) > Excitation energies: 5 2.734487e-01 7.440977e+00 1.912465e-02 (6 -> 8) > Excitation energies: 6 2.761452e-01 7.514353e+00 9.611952e-01 (6 -> 10) > Excitation energies: 7 2.769724e-01 7.536862e+00 3.427080e-01 (6 -> 8) > Excitation energies: 8 2.848928e-01 7.752390e+00 2.246567e-01 (5 -> 7) > Excitation energies: 9 4.185298e-01 1.138887e+01 9.798919e-01 (6 -> 11) > Excitation energies: 10 4.276823e-01 1.163792e+01 -1.056041e-01 (5 -> 7) > Excitation energies: 11 4.424766e-01 1.204050e+01 5.050185e-02 (6 -> 12) > Excitation energies: 12 4.468855e-01 1.216047e+01 7.594152e-01 (6 -> 13) > Excitation energies: 13 4.544218e-01 1.236555e+01 7.133467e-01 (6 -> 12) > Excitation energies: 14 4.547914e-01 1.237560e+01 7.518041e-01 (5 -> 12) > Excitation energies: 15 5.486030e-01 1.492837e+01 1.047392e-02 (5 -> 13) > Excitation energies: 16 5.487717e-01 1.493296e+01 9.695079e-01 (4 -> 8) > Excitation energies: 17 5.886335e-01 1.601766e+01 4.254263e-01 (5 -> 13) > Excitation energies: 18 6.218738e-01 1.692218e+01 -6.277381e-01 (4 -> 10) > Excitation energies: 19 6.930431e-01 1.885881e+01 1.515246e-02 (6 -> 11) > Excitation energies: 20 6.974749e-01 1.897941e+01 1.520436e-02 (5 -> 11) > Excitation energies: 21 7.869188e-01 2.141332e+01 9.833706e-01 (4 -> 12) > Excitation energies: 22 7.881891e-01 2.144789e+01 8.770043e-03 (4 -> 11) > Excitation energies: 23 7.889795e-01 2.146940e+01 8.070462e-03 (4 -> 12) > Excitation energies: 24 7.926299e-01 2.156873e+01 1.042528e-02 (4 -> 12) > Excitation energies: 25 7.934115e-01 2.159000e+01 6.021733e-02 (4 -> 13) > Excitation energies: 26 7.949186e-01 2.163101e+01 9.660984e-01 (4 -> 13) > Excitation energies: 27 8.119259e-01 2.209381e+01 -5.965142e-02 (4 -> 10) > Excitation energies: 28 9.138524e-01 2.486739e+01 2.437049e-02 (4 -> 8) > Excitation energies: 29 9.141267e-01 2.487485e+01 5.398125e-02 (4 -> 11) > Excitation energies: 30 9.263020e-01 2.520616e+01 7.056218e-01 (4 -> 11) > Excitation energies: 31 9.607537e-01 2.614365e+01 9.987165e-01 (3 -> 10) > Excitation energies: 32 9.657270e-01 2.627898e+01 9.925409e-01 (2 -> 10) > Excitation energies: 33 1.116451e+00 3.038042e+01 9.987755e-01 (3 -> 11) > Excitation energies: 34 1.120478e+00 3.049000e+01 9.853681e-01 (2 -> 11) > Excitation energies: 35 1.129572e+00 3.073746e+01 8.345443e-01 (3 -> 12) > Excitation energies: 36 1.140281e+00 3.102887e+01 9.560450e-01 (2 -> 12) > Excitation energies: 37 1.145142e+00 3.116114e+01 7.587477e-01 (3 -> 13) > Excitation energies: 38 1.147767e+00 3.123258e+01 7.312089e-01 (2 -> 13) > Excitation energies: 39 1.182642e+00 3.218158e+01 3.890086e-01 (1 -> 10) > Excitation energies: 40 1.214988e+00 3.306177e+01 1.546368e-01 (4 -> 12) > Excitation energies: 41 1.223051e+00 3.328119e+01 -2.746832e-01 (1 -> 11) > Excitation energies: 42 1.237487e+00 3.367402e+01 -5.454275e-01 (1 -> 11) > Excitation energies: 43 1.308610e+00 3.560936e+01 9.974448e-01 (0 -> 7) > Excitation energies: 44 1.405977e+00 3.825890e+01 9.991958e-01 (0 -> 8) > Excitation energies: 45 1.406572e+00 3.827507e+01 9.991492e-01 (0 -> 9) > Excitation energies: 46 1.602761e+00 4.361370e+01 9.743423e-01 (0 -> 10) > Excitation energies: 47 1.721239e+00 4.683767e+01 9.910939e-01 (0 -> 11) > Excitation energies: 48 1.735730e+00 4.723200e+01 9.955583e-01 (0 -> 12) > Excitation energies: 49 1.745834e+00 4.750695e+01 9.950997e-01 (0 -> 13) < Total dipole moment: 0 1.297759e-01 -2.690253e-02 -9.171420e-03 1.328520e-01 3.298575e-01 -6.837943e-02 -2.331143e-02 3.376761e-01 < Total dipole moment: 1 2.284667e-01 -1.880364e-02 2.598888e-03 2.292539e-01 5.807045e-01 -4.779409e-02 6.605717e-03 5.827055e-01 < Total dipole moment: 2 1.431312e-01 -2.948127e-02 -9.066665e-03 1.464168e-01 3.638033e-01 -7.493394e-02 -2.304517e-02 3.721546e-01 < Total dipole moment: 3 2.568917e-01 -1.933034e-02 7.555769e-04 2.576191e-01 6.529538e-01 -4.913283e-02 1.920485e-03 6.548025e-01 < Total dipole moment: 4 1.750002e-01 -2.960190e-02 -1.074272e-02 1.778110e-01 4.448061e-01 -7.524055e-02 -2.730527e-02 4.519505e-01 < Total dipole moment: 5 2.009901e-01 -4.246790e-02 -1.903393e-02 2.063077e-01 5.108661e-01 -1.079427e-01 -4.837942e-02 5.243819e-01 < Total dipole moment: 6 2.194303e-01 -4.081791e-02 -1.929776e-02 2.240271e-01 5.577363e-01 -1.037488e-01 -4.905002e-02 5.694203e-01 < Total dipole moment: 7 -1.808730e-01 -1.904516e-02 -4.375327e-06 1.818729e-01 -4.597334e-01 -4.840798e-02 -1.112098e-05 4.622750e-01 < Total dipole moment: 8 5.516823e-01 -1.663432e-02 5.670465e-03 5.519621e-01 1.402237e+00 -4.228023e-02 1.441289e-02 1.402948e+00 < Total dipole moment: 9 -1.220883e-01 -2.135290e-02 -1.471224e-03 1.239502e-01 -3.103175e-01 -5.427367e-02 -3.739479e-03 3.150501e-01 < Total dipole moment: 10 -4.432808e-02 5.410671e-04 3.609691e-04 4.433285e-02 -1.126708e-01 1.375256e-03 9.174922e-04 1.126829e-01 < Total dipole moment: 11 4.940298e-01 -6.175261e-03 -1.853890e-04 4.940684e-01 1.255699e+00 -1.569595e-02 -4.712118e-04 1.255797e+00 < Total dipole moment: 12 4.719401e-01 -1.806184e-02 1.694701e-03 4.722887e-01 1.199552e+00 -4.590864e-02 4.307500e-03 1.200438e+00 < Total dipole moment: 13 2.609248e-01 -5.427084e-02 3.908817e-04 2.665093e-01 6.632047e-01 -1.379427e-01 9.935224e-04 6.773992e-01 < Total dipole moment: 14 -1.445225e-01 -1.098016e-01 -2.763465e-02 1.835942e-01 -3.673396e-01 -2.790879e-01 -7.024030e-02 4.666499e-01 < Total dipole moment: 15 6.839120e-01 5.556225e-02 -2.475377e-02 6.866117e-01 1.738331e+00 1.412252e-01 -6.291782e-02 1.745193e+00 < Total dipole moment: 16 2.577834e-01 -3.381584e-02 5.528347e-03 2.600506e-01 6.552201e-01 -8.595132e-02 1.405166e-02 6.609829e-01 < Total dipole moment: 17 1.637784e-01 -3.922852e-03 4.340987e-03 1.638828e-01 4.162831e-01 -9.970898e-03 1.103369e-02 4.165487e-01 < Total dipole moment: 18 3.491434e-01 -1.051156e-02 -3.979241e-03 3.493243e-01 8.874343e-01 -2.671773e-02 -1.011422e-02 8.878940e-01 < Total dipole moment: 19 -1.500776e-02 1.735588e-02 5.233099e-03 2.353390e-02 -3.814592e-02 4.411425e-02 1.330121e-02 5.981723e-02 < Total dipole moment: 20 3.575997e-01 -4.042438e-02 1.652687e-03 3.598811e-01 9.089279e-01 -1.027485e-01 4.200713e-03 9.147267e-01 < Total dipole moment: 21 -1.289713e-02 -5.533285e-02 -4.640193e-03 5.700519e-02 -3.278124e-02 -1.406421e-01 -1.179420e-02 1.448928e-01 < Total dipole moment: 22 4.019140e-02 -8.074320e-03 -2.441469e-02 4.771394e-02 1.021564e-01 -2.052288e-02 -6.205596e-02 1.212768e-01 < Total dipole moment: 23 4.832985e-02 -5.256515e-02 -5.616703e-03 7.162693e-02 1.228423e-01 -1.336073e-01 -1.427624e-02 1.820575e-01 < Total dipole moment: 24 9.436352e-02 -1.117178e-02 -2.390186e-02 9.798256e-02 2.398482e-01 -2.839583e-02 -6.075249e-02 2.490469e-01 < Total dipole moment: 25 1.110182e-01 -3.446521e-02 -1.409364e-02 1.170962e-01 2.821802e-01 -8.760183e-02 -3.582246e-02 2.976289e-01 < Total dipole moment: 26 -3.001631e-01 -3.749229e-02 -1.780141e-02 3.030189e-01 -7.629386e-01 -9.529592e-02 -4.524667e-02 7.701973e-01 < Total dipole moment: 27 2.850411e-01 -4.266072e-02 -6.275638e-03 2.882841e-01 7.245023e-01 -1.084328e-01 -1.595108e-02 7.327453e-01 < Total dipole moment: 28 -1.880379e-01 -4.711817e-02 -1.223420e-02 1.942371e-01 -4.779447e-01 -1.197625e-01 -3.109625e-02 4.937015e-01 < Total dipole moment: 29 -2.106835e-01 2.316107e-03 -4.319934e-04 2.106967e-01 -5.355042e-01 5.886959e-03 -1.098018e-03 5.355377e-01 < Total dipole moment: 30 2.005884e-01 2.305272e-02 -5.877419e-03 2.019942e-01 5.098449e-01 5.859418e-02 -1.493891e-02 5.134182e-01 < Total dipole moment: 31 4.023441e-01 -1.190694e-02 -8.398123e-03 4.026079e-01 1.022657e+00 -3.026443e-02 -2.134590e-02 1.023327e+00 < Total dipole moment: 32 2.192850e-01 -3.664329e-02 -7.800366e-03 2.224623e-01 5.573670e-01 -9.313796e-02 -1.982656e-02 5.654430e-01 < Total dipole moment: 33 1.192222e-01 -4.501691e-02 6.742896e-04 1.274398e-01 3.030326e-01 -1.144216e-01 1.713873e-03 3.239198e-01 < Total dipole moment: 34 1.790789e-01 -2.790904e-03 -1.710077e-02 1.799152e-01 4.551732e-01 -7.093773e-03 -4.346583e-02 4.572989e-01 < Total dipole moment: 35 9.164508e-02 -1.506773e-02 -1.162201e-02 9.359983e-02 2.329386e-01 -3.829835e-02 -2.954021e-02 2.379071e-01 < Total dipole moment: 36 1.402030e-01 -3.914022e-02 -1.362767e-02 1.462004e-01 3.563606e-01 -9.948455e-02 -3.463809e-02 3.716044e-01 < Total dipole moment: 37 1.453359e-01 -3.569085e-02 -1.533190e-02 1.504375e-01 3.694072e-01 -9.071710e-02 -3.896980e-02 3.823740e-01 < Total dipole moment: 38 -4.451460e-01 -1.409649e-01 -3.514387e-02 4.682533e-01 -1.131448e+00 -3.582971e-01 -8.932683e-02 1.190181e+00 < Total dipole moment: 39 7.262388e-01 7.826883e-02 -2.964243e-02 7.310454e-01 1.845915e+00 1.989396e-01 -7.534356e-02 1.858133e+00 < Total dipole moment: 40 5.195276e-01 -9.282268e-02 1.634395e-02 5.280077e-01 1.320508e+00 -2.359318e-01 4.154218e-02 1.342062e+00 < Total dipole moment: 41 -2.132184e-01 4.054536e-02 1.278241e-02 2.174153e-01 -5.419473e-01 1.030560e-01 3.248964e-02 5.526147e-01 < Total dipole moment: 42 2.561254e-01 -2.987329e-02 -9.212664e-03 2.580261e-01 6.510059e-01 -7.593033e-02 -2.341626e-02 6.558372e-01 < Total dipole moment: 43 7.577021e-02 -7.406365e-02 -3.108965e-02 1.104224e-01 1.925887e-01 -1.882511e-01 -7.902203e-02 2.806659e-01 < Total dipole moment: 44 1.088610e-01 -7.575004e-02 -3.302889e-02 1.366737e-01 2.766972e-01 -1.925374e-01 -8.395108e-02 3.473900e-01 < Total dipole moment: 45 -3.112810e-01 -1.411020e-01 -5.100982e-02 3.455541e-01 -7.911975e-01 -3.586457e-01 -1.296540e-01 8.783111e-01 < Total dipole moment: 46 4.592261e-01 8.133847e-03 -4.574851e-02 4.615709e-01 1.167237e+00 2.067418e-02 -1.162811e-01 1.173196e+00 < Total dipole moment: 47 -1.001315e-01 -2.236355e-02 -4.606676e-03 1.027019e-01 -2.545090e-01 -5.684248e-02 -1.170901e-02 2.610422e-01 < Total dipole moment: 48 3.155900e-01 -1.010527e-01 -1.010958e-03 3.313755e-01 8.021499e-01 -2.568505e-01 -2.569599e-03 8.422727e-01 < Total dipole moment: 49 2.031393e-01 -6.466809e-02 -2.579498e-02 2.147392e-01 5.163287e-01 -1.643699e-01 -6.556431e-02 5.458126e-01 > Total dipole moment: 0 6.897991e+00 -1.585790e-01 7.604333e-04 6.899814e+00 1.753295e+01 -4.030676e-01 1.932829e-03 1.753758e+01 > Total dipole moment: 1 8.211064e+00 -1.853922e-01 9.394598e-03 8.213162e+00 2.087045e+01 -4.712201e-01 2.387869e-02 2.087578e+01 > Total dipole moment: 2 6.899205e+00 -1.586037e-01 7.684115e-04 6.901027e+00 1.753603e+01 -4.031306e-01 1.953108e-03 1.754067e+01 > Total dipole moment: 3 8.121659e+00 -1.739176e-01 6.142819e-03 8.123524e+00 2.064320e+01 -4.420546e-01 1.561349e-02 2.064794e+01 > Total dipole moment: 4 7.983592e+00 -1.830273e-01 7.522027e-03 7.985693e+00 2.029227e+01 -4.652090e-01 1.911909e-02 2.029761e+01 > Total dipole moment: 5 6.898750e+00 -1.585930e-01 7.645952e-04 6.900573e+00 1.753488e+01 -4.031033e-01 1.943408e-03 1.753951e+01 > Total dipole moment: 6 7.230218e+00 -1.757321e-01 1.571573e-03 7.232353e+00 1.837738e+01 -4.466666e-01 3.994540e-03 1.838281e+01 > Total dipole moment: 7 7.043541e+00 -1.621117e-01 1.658159e-03 7.045407e+00 1.790290e+01 -4.120470e-01 4.214620e-03 1.790764e+01 > Total dipole moment: 8 6.969531e+00 -1.594057e-01 8.691473e-04 6.971353e+00 1.771478e+01 -4.051689e-01 2.209153e-03 1.771942e+01 > Total dipole moment: 9 7.265784e+00 -2.743651e-01 -3.177139e-02 7.271032e+00 1.846779e+01 -6.973667e-01 -8.075485e-02 1.848112e+01 > Total dipole moment: 10 6.915685e+00 -1.606860e-01 6.707283e-04 6.917552e+00 1.757792e+01 -4.084230e-01 1.704822e-03 1.758267e+01 > Total dipole moment: 11 6.899883e+00 -1.594936e-01 7.435674e-04 6.901726e+00 1.753776e+01 -4.053923e-01 1.889960e-03 1.754244e+01 > Total dipole moment: 12 7.060737e+00 4.959640e-02 2.654913e-02 7.060961e+00 1.794661e+01 1.260615e-01 6.748118e-02 1.794718e+01 > Total dipole moment: 13 7.023555e+00 -3.303939e-01 -2.053477e-03 7.031322e+00 1.785210e+01 -8.397777e-01 -5.219420e-03 1.787184e+01 > Total dipole moment: 14 7.135463e+00 -2.129192e-01 9.762028e-03 7.138645e+00 1.813654e+01 -5.411868e-01 2.481260e-02 1.814463e+01 > Total dipole moment: 15 6.898046e+00 -1.585617e-01 7.639126e-04 6.899868e+00 1.753309e+01 -4.030237e-01 1.941672e-03 1.753772e+01 > Total dipole moment: 16 7.959398e+00 -1.918797e-01 3.500695e-06 7.961710e+00 2.023077e+01 -4.877096e-01 8.897880e-06 2.023665e+01 > Total dipole moment: 17 6.981545e+00 -1.413251e-01 6.224445e-03 6.982979e+00 1.774532e+01 -3.592127e-01 1.582096e-02 1.774896e+01 > Total dipole moment: 18 7.074778e+00 -1.511616e-01 3.917415e-03 7.076394e+00 1.798230e+01 -3.842146e-01 9.957078e-03 1.798640e+01 > Total dipole moment: 19 6.898318e+00 -1.586113e-01 7.531444e-04 6.900141e+00 1.753378e+01 -4.031499e-01 1.914302e-03 1.753841e+01 > Total dipole moment: 20 6.898319e+00 -1.586054e-01 7.504413e-04 6.900142e+00 1.753378e+01 -4.031349e-01 1.907432e-03 1.753842e+01 > Total dipole moment: 21 7.008726e+00 -5.086481e-01 -1.566172e-02 7.027176e+00 1.781441e+01 -1.292855e+00 -3.980812e-02 1.786130e+01 > Total dipole moment: 22 6.898093e+00 -1.585881e-01 7.581169e-04 6.899916e+00 1.753321e+01 -4.030907e-01 1.926941e-03 1.753784e+01 > Total dipole moment: 23 6.898091e+00 -1.586032e-01 7.597936e-04 6.899914e+00 1.753320e+01 -4.031292e-01 1.931203e-03 1.753783e+01 > Total dipole moment: 24 6.898098e+00 -1.586079e-01 7.591959e-04 6.899921e+00 1.753322e+01 -4.031411e-01 1.929684e-03 1.753785e+01 > Total dipole moment: 25 6.898850e+00 -1.574012e-01 8.696127e-04 6.900645e+00 1.753513e+01 -4.000741e-01 2.210336e-03 1.753969e+01 > Total dipole moment: 26 7.070330e+00 1.679251e-01 3.313818e-02 7.072401e+00 1.797099e+01 4.268232e-01 8.422886e-02 1.797625e+01 > Total dipole moment: 27 6.901884e+00 -1.587262e-01 7.062662e-04 6.903709e+00 1.754284e+01 -4.034419e-01 1.795150e-03 1.754748e+01 > Total dipole moment: 28 6.898927e+00 -1.587461e-01 7.333602e-04 6.900753e+00 1.753533e+01 -4.034924e-01 1.864016e-03 1.753997e+01 > Total dipole moment: 29 6.899715e+00 -1.590000e-01 6.410753e-04 6.901547e+00 1.753733e+01 -4.041378e-01 1.629451e-03 1.754199e+01 > Total dipole moment: 30 7.061237e+00 -2.134776e-01 -1.817726e-02 7.064487e+00 1.794788e+01 -5.426061e-01 -4.620199e-02 1.795614e+01 > Total dipole moment: 31 6.205895e+00 -1.522350e-01 -5.086206e-03 6.207764e+00 1.577381e+01 -3.869428e-01 -1.292785e-02 1.577856e+01 > Total dipole moment: 32 6.215851e+00 -1.477519e-01 -4.312282e-03 6.217608e+00 1.579912e+01 -3.755479e-01 -1.096073e-02 1.580359e+01 > Total dipole moment: 33 6.296974e+00 -2.560711e-01 -3.988072e-02 6.302304e+00 1.600531e+01 -6.508680e-01 -1.013667e-01 1.601886e+01 > Total dipole moment: 34 6.307730e+00 -2.512578e-01 -3.811423e-02 6.312848e+00 1.603265e+01 -6.386338e-01 -9.687672e-02 1.604566e+01 > Total dipole moment: 35 6.301924e+00 -3.709922e-01 -8.124749e-03 6.312839e+00 1.601790e+01 -9.429684e-01 -2.065106e-02 1.604564e+01 > Total dipole moment: 36 6.159384e+00 -4.737271e-01 -1.246560e-02 6.177587e+00 1.565560e+01 -1.204094e+00 -3.168439e-02 1.570186e+01 > Total dipole moment: 37 6.232990e+00 1.108197e-01 3.007016e-02 6.234048e+00 1.584268e+01 2.816757e-01 7.643075e-02 1.584537e+01 > Total dipole moment: 38 6.229817e+00 1.833595e-01 3.574770e-02 6.232617e+00 1.583462e+01 4.660535e-01 9.086161e-02 1.584174e+01 > Total dipole moment: 39 6.777659e+00 -1.504873e-01 -8.348987e-04 6.779330e+00 1.722709e+01 -3.825006e-01 -2.122101e-03 1.723134e+01 > Total dipole moment: 40 6.896501e+00 -1.683822e-01 -4.355858e-05 6.898556e+00 1.752916e+01 -4.279850e-01 -1.107149e-04 1.753438e+01 > Total dipole moment: 41 6.864976e+00 -1.605634e-01 -1.676227e-03 6.866854e+00 1.744903e+01 -4.081115e-01 -4.260545e-03 1.745380e+01 > Total dipole moment: 42 6.643321e+00 -1.386812e-01 -7.400903e-03 6.644773e+00 1.688564e+01 -3.524924e-01 -1.881122e-02 1.688933e+01 > Total dipole moment: 43 7.491469e+00 -1.695606e-01 2.958450e-03 7.493388e+00 1.904142e+01 -4.309801e-01 7.519632e-03 1.904630e+01 > Total dipole moment: 44 7.322405e+00 -1.683573e-01 1.558367e-03 7.324340e+00 1.861170e+01 -4.279216e-01 3.960975e-03 1.861662e+01 > Total dipole moment: 45 7.319832e+00 -1.559736e-01 -7.145766e-04 7.321493e+00 1.860516e+01 -3.964454e-01 -1.816273e-03 1.860938e+01 > Total dipole moment: 46 6.390636e+00 -1.574558e-01 -5.426222e-03 6.392578e+00 1.624338e+01 -4.002128e-01 -1.379208e-02 1.624832e+01 > Total dipole moment: 47 6.451971e+00 -2.581995e-01 -3.959563e-02 6.457257e+00 1.639928e+01 -6.562779e-01 -1.006421e-01 1.641271e+01 > Total dipole moment: 48 6.308587e+00 -4.941071e-01 -1.437738e-02 6.327924e+00 1.603483e+01 -1.255895e+00 -3.654367e-02 1.608398e+01 > Total dipole moment: 49 6.370958e+00 2.209746e-01 3.851876e-02 6.374905e+00 1.619336e+01 5.616614e-01 9.790494e-02 1.620340e+01 < Electronic dipole moment: 0 1.574628e-01 -1.556695e-02 4.972981e-03 1.583086e-01 4.002306e-01 -3.956724e-02 1.264006e-02 4.023803e-01 < Electronic dipole moment: 1 2.561536e-01 -7.468054e-03 1.674329e-02 2.568088e-01 6.510777e-01 -1.898190e-02 4.255721e-02 6.527431e-01 < Electronic dipole moment: 2 1.708181e-01 -1.814569e-02 5.077736e-03 1.718542e-01 4.341764e-01 -4.612175e-02 1.290632e-02 4.368100e-01 < Electronic dipole moment: 3 2.845786e-01 -7.994757e-03 1.489998e-02 2.850806e-01 7.233269e-01 -2.032065e-02 3.787197e-02 7.246027e-01 < Electronic dipole moment: 4 2.026871e-01 -1.826632e-02 3.401685e-03 2.035369e-01 5.151793e-01 -4.642837e-02 8.646224e-03 5.173394e-01 < Electronic dipole moment: 5 2.286770e-01 -3.113232e-02 -4.889525e-03 2.308383e-01 5.812392e-01 -7.913048e-02 -1.242794e-02 5.867326e-01 < Electronic dipole moment: 6 2.471172e-01 -2.948232e-02 -5.153357e-03 2.489230e-01 6.281094e-01 -7.493661e-02 -1.309853e-02 6.326993e-01 < Electronic dipole moment: 7 -1.531861e-01 -7.709579e-03 1.414003e-02 1.540304e-01 -3.893603e-01 -1.959580e-02 3.594037e-02 3.915063e-01 < Electronic dipole moment: 8 5.793692e-01 -5.298735e-03 1.981487e-02 5.797321e-01 1.472610e+00 -1.346804e-02 5.036437e-02 1.473532e+00 < Electronic dipole moment: 9 -9.440138e-02 -1.001732e-02 1.267318e-02 9.577357e-02 -2.399444e-01 -2.546148e-02 3.221201e-02 2.434322e-01 < Electronic dipole moment: 10 -1.664117e-02 1.187665e-02 1.450537e-02 2.506769e-02 -4.229764e-02 3.018744e-02 3.686898e-02 6.371573e-02 < Electronic dipole moment: 11 5.217167e-01 5.160323e-03 1.395901e-02 5.219289e-01 1.326072e+00 1.311623e-02 3.548028e-02 1.326611e+00 < Electronic dipole moment: 12 4.996271e-01 -6.726260e-03 1.583910e-02 4.999233e-01 1.269926e+00 -1.709645e-02 4.025899e-02 1.270679e+00 < Electronic dipole moment: 13 2.886117e-01 -4.293525e-02 1.453528e-02 2.921496e-01 7.335778e-01 -1.091306e-01 3.694501e-02 7.425704e-01 < Electronic dipole moment: 14 -1.168356e-01 -9.846603e-02 -1.349025e-02 1.533887e-01 -2.969665e-01 -2.502757e-01 -3.428881e-02 3.898753e-01 < Electronic dipole moment: 15 7.115990e-01 6.689783e-02 -1.060937e-02 7.148153e-01 1.808704e+00 1.700374e-01 -2.696633e-02 1.816880e+00 < Electronic dipole moment: 16 2.854703e-01 -2.248026e-02 1.967275e-02 2.870290e-01 7.255932e-01 -5.713913e-02 5.000315e-02 7.295551e-01 < Electronic dipole moment: 17 1.914653e-01 7.412732e-03 1.848539e-02 1.924983e-01 4.866563e-01 1.884129e-02 4.698518e-02 4.892820e-01 < Electronic dipole moment: 18 3.768303e-01 8.240224e-04 1.016516e-02 3.769683e-01 9.578074e-01 2.094456e-03 2.583726e-02 9.581581e-01 < Electronic dipole moment: 19 1.267915e-02 2.869146e-02 1.937750e-02 3.687070e-02 3.222720e-02 7.292643e-02 4.925270e-02 9.371598e-02 < Electronic dipole moment: 20 3.852866e-01 -2.908880e-02 1.579709e-02 3.867059e-01 9.793010e-01 -7.393636e-02 4.015220e-02 9.829086e-01 < Electronic dipole moment: 21 1.478978e-02 -4.399727e-02 9.504209e-03 4.737961e-02 3.759189e-02 -1.118299e-01 2.415729e-02 1.204270e-01 < Electronic dipole moment: 22 6.787831e-02 3.261263e-03 -1.027029e-02 6.872831e-02 1.725295e-01 8.289307e-03 -2.610447e-02 1.746900e-01 < Electronic dipole moment: 23 7.601677e-02 -4.122957e-02 8.527698e-03 8.689734e-02 1.932154e-01 -1.047951e-01 2.167525e-02 2.208711e-01 < Electronic dipole moment: 24 1.220504e-01 1.638084e-04 -9.757463e-03 1.224400e-01 3.102213e-01 4.163594e-04 -2.480100e-02 3.112114e-01 < Electronic dipole moment: 25 1.387051e-01 -2.312962e-02 5.076227e-05 1.406204e-01 3.525533e-01 -5.878965e-02 1.290249e-04 3.574214e-01 < Electronic dipole moment: 26 -2.724762e-01 -2.615671e-02 -3.657006e-03 2.737532e-01 -6.925655e-01 -6.648373e-02 -9.295184e-03 6.958114e-01 < Electronic dipole moment: 27 3.127280e-01 -3.132514e-02 7.868763e-03 3.143914e-01 7.948754e-01 -7.962057e-02 2.000041e-02 7.991035e-01 < Electronic dipole moment: 28 -1.603510e-01 -3.578259e-02 1.910197e-03 1.643060e-01 -4.075716e-01 -9.095029e-02 4.855237e-03 4.176244e-01 < Electronic dipole moment: 29 -1.829966e-01 1.365169e-02 1.371241e-02 1.840167e-01 -4.651311e-01 3.469914e-02 3.485347e-02 4.677240e-01 < Electronic dipole moment: 30 2.282753e-01 3.438830e-02 8.266982e-03 2.309989e-01 5.802180e-01 8.740637e-02 2.101258e-02 5.871408e-01 < Electronic dipole moment: 31 4.300311e-01 -5.713565e-04 5.746278e-03 4.300698e-01 1.093030e+00 -1.452244e-03 1.460558e-02 1.093129e+00 < Electronic dipole moment: 32 2.469719e-01 -2.530770e-02 6.344035e-03 2.483462e-01 6.277401e-01 -6.432578e-02 1.612493e-02 6.312333e-01 < Electronic dipole moment: 33 1.469091e-01 -3.368132e-02 1.481869e-02 1.514474e-01 3.734057e-01 -8.560940e-02 3.766536e-02 3.849409e-01 < Electronic dipole moment: 34 2.067658e-01 8.544679e-03 -2.956369e-03 2.069634e-01 5.255464e-01 2.171841e-02 -7.514341e-03 5.260486e-01 < Electronic dipole moment: 35 1.193320e-01 -3.732143e-03 2.522391e-03 1.194170e-01 3.033117e-01 -9.486163e-03 6.411280e-03 3.035278e-01 < Electronic dipole moment: 36 1.678899e-01 -2.780464e-02 5.167314e-04 1.701775e-01 4.267337e-01 -7.067236e-02 1.313400e-03 4.325482e-01 < Electronic dipole moment: 37 1.730229e-01 -2.435526e-02 -1.187495e-03 1.747326e-01 4.397803e-01 -6.190492e-02 -3.018311e-03 4.441262e-01 < Electronic dipole moment: 38 -4.174591e-01 -1.296293e-01 -2.099947e-02 4.376263e-01 -1.061075e+00 -3.294849e-01 -5.337534e-02 1.112335e+00 < Electronic dipole moment: 39 7.539257e-01 8.960441e-02 -1.549803e-02 7.593899e-01 1.916288e+00 2.277517e-01 -3.939208e-02 1.930177e+00 < Electronic dipole moment: 40 5.472145e-01 -8.148709e-02 3.048835e-02 5.540879e-01 1.390881e+00 -2.071196e-01 7.749367e-02 1.408351e+00 < Electronic dipole moment: 41 -1.855315e-01 5.188094e-02 2.692681e-02 1.945216e-01 -4.715742e-01 1.318682e-01 6.844113e-02 4.944246e-01 < Electronic dipole moment: 42 2.838123e-01 -1.853770e-02 4.931737e-03 2.844598e-01 7.213790e-01 -4.711815e-02 1.253523e-02 7.230248e-01 < Electronic dipole moment: 43 1.034571e-01 -6.272807e-02 -1.694525e-02 1.221693e-01 2.629618e-01 -1.594389e-01 -4.307054e-02 3.105234e-01 < Electronic dipole moment: 44 1.365480e-01 -6.441445e-02 -1.888449e-02 1.521552e-01 3.470704e-01 -1.637252e-01 -4.799959e-02 3.867399e-01 < Electronic dipole moment: 45 -2.835941e-01 -1.297665e-01 -3.686541e-02 3.140446e-01 -7.208244e-01 -3.298335e-01 -9.370256e-02 7.982219e-01 < Electronic dipole moment: 46 4.869130e-01 1.946943e-02 -3.160411e-02 4.883259e-01 1.237610e+00 4.948637e-02 -8.032965e-02 1.241201e+00 < Electronic dipole moment: 47 -7.244462e-02 -1.102797e-02 9.537725e-03 7.389727e-02 -1.841359e-01 -2.803030e-02 2.424248e-02 1.878282e-01 < Electronic dipole moment: 48 3.432769e-01 -8.971716e-02 1.313344e-02 3.550503e-01 8.725230e-01 -2.280383e-01 3.338189e-02 9.024479e-01 < Electronic dipole moment: 49 2.308262e-01 -5.333250e-02 -1.165058e-02 2.371936e-01 5.867018e-01 -1.355577e-01 -2.961282e-02 6.028862e-01 > Electronic dipole moment: 0 6.925678e+00 -1.472434e-01 1.490483e-02 6.927259e+00 1.760332e+01 -3.742554e-01 3.788432e-02 1.760734e+01 > Electronic dipole moment: 1 8.238751e+00 -1.740566e-01 2.353900e-02 8.240623e+00 2.094082e+01 -4.424079e-01 5.983018e-02 2.094558e+01 > Electronic dipole moment: 2 6.926891e+00 -1.472682e-01 1.491281e-02 6.928473e+00 1.760641e+01 -3.743184e-01 3.790460e-02 1.761042e+01 > Electronic dipole moment: 3 8.149346e+00 -1.625820e-01 2.028722e-02 8.150993e+00 2.071358e+01 -4.132424e-01 5.156498e-02 2.071776e+01 > Electronic dipole moment: 4 8.011278e+00 -1.716917e-01 2.166643e-02 8.013147e+00 2.036264e+01 -4.363969e-01 5.507058e-02 2.036739e+01 > Electronic dipole moment: 5 6.926437e+00 -1.472574e-01 1.490900e-02 6.928018e+00 1.760525e+01 -3.742911e-01 3.789490e-02 1.760927e+01 > Electronic dipole moment: 6 7.257904e+00 -1.643965e-01 1.571597e-02 7.259783e+00 1.844776e+01 -4.178544e-01 3.994603e-02 1.845253e+01 > Electronic dipole moment: 7 7.071228e+00 -1.507761e-01 1.580256e-02 7.072853e+00 1.797327e+01 -3.832348e-01 4.016611e-02 1.797740e+01 > Electronic dipole moment: 8 6.997218e+00 -1.480701e-01 1.501355e-02 6.998800e+00 1.778516e+01 -3.763567e-01 3.816064e-02 1.778918e+01 > Electronic dipole moment: 9 7.293471e+00 -2.630295e-01 -1.762699e-02 7.298234e+00 1.853816e+01 -6.685545e-01 -4.480336e-02 1.855026e+01 > Electronic dipole moment: 10 6.943372e+00 -1.493504e-01 1.481513e-02 6.944994e+00 1.764830e+01 -3.796109e-01 3.765631e-02 1.765242e+01 > Electronic dipole moment: 11 6.927570e+00 -1.481580e-01 1.488797e-02 6.929170e+00 1.760813e+01 -3.765801e-01 3.784145e-02 1.761220e+01 > Electronic dipole moment: 12 7.088424e+00 6.093199e-02 4.069354e-02 7.088803e+00 1.801698e+01 1.548737e-01 1.034327e-01 1.801794e+01 > Electronic dipole moment: 13 7.051242e+00 -3.190583e-01 1.209092e-02 7.058467e+00 1.792247e+01 -8.109655e-01 3.073207e-02 1.794084e+01 > Electronic dipole moment: 14 7.163149e+00 -2.015836e-01 2.390643e-02 7.166025e+00 1.820691e+01 -5.123746e-01 6.076409e-02 1.821422e+01 > Electronic dipole moment: 15 6.925732e+00 -1.472261e-01 1.490831e-02 6.927313e+00 1.760346e+01 -3.742115e-01 3.789316e-02 1.760748e+01 > Electronic dipole moment: 16 7.987085e+00 -1.805441e-01 1.414790e-02 7.989137e+00 2.030115e+01 -4.588974e-01 3.596039e-02 2.030637e+01 > Electronic dipole moment: 17 7.009232e+00 -1.299895e-01 2.036885e-02 7.010467e+00 1.781570e+01 -3.304005e-01 5.177245e-02 1.781883e+01 > Electronic dipole moment: 18 7.102465e+00 -1.398261e-01 1.806182e-02 7.103864e+00 1.805267e+01 -3.554024e-01 4.590857e-02 1.805622e+01 > Electronic dipole moment: 19 6.926004e+00 -1.472758e-01 1.489755e-02 6.927586e+00 1.760415e+01 -3.743377e-01 3.786579e-02 1.760817e+01 > Electronic dipole moment: 20 6.926006e+00 -1.472698e-01 1.489484e-02 6.927588e+00 1.760415e+01 -3.743227e-01 3.785892e-02 1.760817e+01 > Electronic dipole moment: 21 7.036413e+00 -4.973125e-01 -1.517316e-03 7.053965e+00 1.788478e+01 -1.264043e+00 -3.856634e-03 1.792939e+01 > Electronic dipole moment: 22 6.925780e+00 -1.472525e-01 1.490252e-02 6.927361e+00 1.760358e+01 -3.742785e-01 3.787843e-02 1.760760e+01 > Electronic dipole moment: 23 6.925777e+00 -1.472676e-01 1.490419e-02 6.927359e+00 1.760357e+01 -3.743170e-01 3.788269e-02 1.760759e+01 > Electronic dipole moment: 24 6.925785e+00 -1.472723e-01 1.490360e-02 6.927367e+00 1.760359e+01 -3.743290e-01 3.788117e-02 1.760761e+01 > Electronic dipole moment: 25 6.926537e+00 -1.460656e-01 1.501401e-02 6.928093e+00 1.760550e+01 -3.712619e-01 3.816182e-02 1.760946e+01 > Electronic dipole moment: 26 7.098017e+00 1.792607e-01 4.728258e-02 7.100437e+00 1.804136e+01 4.556354e-01 1.201804e-01 1.804752e+01 > Electronic dipole moment: 27 6.929571e+00 -1.473906e-01 1.485067e-02 6.931154e+00 1.761322e+01 -3.746297e-01 3.774664e-02 1.761724e+01 > Electronic dipole moment: 28 6.926614e+00 -1.474105e-01 1.487776e-02 6.928198e+00 1.760570e+01 -3.746802e-01 3.781550e-02 1.760973e+01 > Electronic dipole moment: 29 6.927402e+00 -1.476644e-01 1.478548e-02 6.928992e+00 1.760770e+01 -3.753256e-01 3.758094e-02 1.761174e+01 > Electronic dipole moment: 30 7.088924e+00 -2.021420e-01 -4.032855e-03 7.091807e+00 1.801825e+01 -5.137939e-01 -1.025050e-02 1.802558e+01 > Electronic dipole moment: 31 6.233582e+00 -1.408994e-01 9.058196e-03 6.235180e+00 1.584419e+01 -3.581306e-01 2.302364e-02 1.584825e+01 > Electronic dipole moment: 32 6.243537e+00 -1.364163e-01 9.832119e-03 6.245035e+00 1.586949e+01 -3.467357e-01 2.499076e-02 1.587330e+01 > Electronic dipole moment: 33 6.324661e+00 -2.447356e-01 -2.573632e-02 6.329446e+00 1.607569e+01 -6.220559e-01 -6.541522e-02 1.608785e+01 > Electronic dipole moment: 34 6.335417e+00 -2.399223e-01 -2.396983e-02 6.340004e+00 1.610303e+01 -6.098217e-01 -6.092523e-02 1.611469e+01 > Electronic dipole moment: 35 6.329610e+00 -3.596567e-01 6.019652e-03 6.339823e+00 1.608827e+01 -9.141562e-01 1.530043e-02 1.611423e+01 > Electronic dipole moment: 36 6.187071e+00 -4.623915e-01 1.678806e-03 6.204326e+00 1.572597e+01 -1.175282e+00 4.267100e-03 1.576983e+01 > Electronic dipole moment: 37 6.260677e+00 1.221553e-01 4.421456e-02 6.262025e+00 1.591306e+01 3.104878e-01 1.123822e-01 1.591648e+01 > Electronic dipole moment: 38 6.257503e+00 1.946951e-01 4.989210e-02 6.260730e+00 1.590499e+01 4.948656e-01 1.268131e-01 1.591319e+01 > Electronic dipole moment: 39 6.805346e+00 -1.391517e-01 1.330950e-02 6.806782e+00 1.729747e+01 -3.536884e-01 3.382939e-02 1.730112e+01 > Electronic dipole moment: 40 6.924188e+00 -1.570466e-01 1.410084e-02 6.925983e+00 1.759953e+01 -3.991728e-01 3.584077e-02 1.760410e+01 > Electronic dipole moment: 41 6.892663e+00 -1.492278e-01 1.246817e-02 6.894290e+00 1.751941e+01 -3.792993e-01 3.169094e-02 1.752354e+01 > Electronic dipole moment: 42 6.671008e+00 -1.273456e-01 6.743499e-03 6.672227e+00 1.695602e+01 -3.236802e-01 1.714027e-02 1.695911e+01 > Electronic dipole moment: 43 7.519156e+00 -1.582250e-01 1.710285e-02 7.520840e+00 1.911179e+01 -4.021679e-01 4.347112e-02 1.911607e+01 > Electronic dipole moment: 44 7.350092e+00 -1.570217e-01 1.570277e-02 7.351786e+00 1.868207e+01 -3.991094e-01 3.991246e-02 1.868638e+01 > Electronic dipole moment: 45 7.347519e+00 -1.446380e-01 1.342982e-02 7.348955e+00 1.867553e+01 -3.676332e-01 3.413522e-02 1.867918e+01 > Electronic dipole moment: 46 6.418323e+00 -1.461202e-01 8.718179e-03 6.419992e+00 1.631375e+01 -3.714006e-01 2.215941e-02 1.631800e+01 > Electronic dipole moment: 47 6.479658e+00 -2.468640e-01 -2.545123e-02 6.484409e+00 1.646965e+01 -6.274657e-01 -6.469058e-02 1.648173e+01 > Electronic dipole moment: 48 6.336274e+00 -4.827715e-01 -2.329834e-04 6.354639e+00 1.610521e+01 -1.227083e+00 -5.921850e-04 1.615189e+01 > Electronic dipole moment: 49 6.398645e+00 2.323101e-01 5.266316e-02 6.403077e+00 1.626374e+01 5.904736e-01 1.338564e-01 1.627500e+01 < Transition dipole moment: 0 -> 1 1.816002e-02 2.201292e-02 6.006687e-01 6.013462e-01 4.615817e-02 5.595129e-02 1.526748e+00 1.528470e+00 < Transition dipole moment: 0 -> 2 7.633253e-02 6.006544e-01 -1.887082e-02 6.057792e-01 1.940180e-01 1.526711e+00 -4.796486e-02 1.539737e+00 < Transition dipole moment: 0 -> 3 -4.760309e-03 -9.783772e-03 1.725650e-03 1.101638e-02 -1.209950e-02 -2.486787e-02 4.386165e-03 2.800085e-02 < Transition dipole moment: 0 -> 4 -1.355815e-03 3.713544e-02 -9.550730e-03 3.836790e-02 -3.446139e-03 9.438889e-02 -2.427554e-02 9.752149e-02 < Transition dipole moment: 0 -> 5 7.519027e-01 -6.411535e-02 -6.697046e-03 7.546611e-01 1.911147e+00 -1.629650e-01 -1.702220e-02 1.918158e+00 < Transition dipole moment: 0 -> 6 7.851075e-02 5.781276e-03 8.781135e-03 7.921155e-02 1.995545e-01 1.469454e-02 2.231942e-02 2.013357e-01 < Transition dipole moment: 0 -> 7 -1.421625e-03 -1.832990e-02 3.370881e-02 3.839649e-02 -3.613412e-03 -4.658996e-02 8.567927e-02 9.759415e-02 < Transition dipole moment: 0 -> 8 -1.173251e-03 -2.691986e-03 7.392701e-04 3.028172e-03 -2.982107e-03 -6.842348e-03 1.879038e-03 7.696848e-03 < Transition dipole moment: 0 -> 9 5.741234e-02 1.524906e-01 9.031831e-03 1.631904e-01 1.459276e-01 3.875924e-01 2.295663e-02 4.147888e-01 < Transition dipole moment: 0 -> 10 -3.602896e-02 -4.418831e-02 -1.144680e-01 1.278813e-01 -9.157649e-02 -1.123155e-01 -2.909487e-01 3.250418e-01 < Transition dipole moment: 0 -> 11 1.215621e-01 5.922387e-01 -5.955192e-02 6.075117e-01 3.089802e-01 1.505321e+00 -1.513659e-01 1.544141e+00 < Transition dipole moment: 0 -> 12 -1.172043e-02 -7.571266e-02 -7.308069e-01 7.348119e-01 -2.979036e-02 -1.924424e-01 -1.857526e+00 1.867706e+00 < Transition dipole moment: 0 -> 13 -6.572708e-01 -5.325660e-02 -3.157722e-02 6.601805e-01 -1.670616e+00 -1.353648e-01 -8.026131e-02 1.678012e+00 < Transition dipole moment: 0 -> 14 3.040647e-01 1.297747e-02 -4.508307e-02 3.076625e-01 7.728554e-01 3.298544e-02 -1.145897e-01 7.820002e-01 < Transition dipole moment: 0 -> 15 3.626951e-02 1.738186e-02 2.508315e-02 4.740012e-02 9.218793e-02 4.418030e-02 6.375503e-02 1.204791e-01 < Transition dipole moment: 0 -> 16 -5.637971e-02 3.237301e-02 -9.621118e-03 6.572099e-02 -1.433030e-01 8.228400e-02 -2.445445e-02 1.670461e-01 < Transition dipole moment: 0 -> 17 1.966879e-01 -1.011647e-02 3.542303e-03 1.969798e-01 4.999310e-01 -2.571350e-02 9.003639e-03 5.006728e-01 < Transition dipole moment: 0 -> 18 5.030278e-02 -4.389963e-02 -8.853060e-01 8.878199e-01 1.278569e-01 -1.115817e-01 -2.250224e+00 2.256614e+00 < Transition dipole moment: 0 -> 19 1.373652e-01 1.025575e-02 -4.272912e-02 1.442226e-01 3.491477e-01 2.606753e-02 -1.086066e-01 3.665774e-01 < Transition dipole moment: 0 -> 20 1.833845e-01 -9.572945e-01 6.564648e-02 9.769094e-01 4.661171e-01 -2.433200e+00 1.668567e-01 2.483057e+00 < Transition dipole moment: 0 -> 21 -1.219875e-02 8.049629e-03 4.249221e-03 1.522044e-02 -3.100613e-02 2.046012e-02 1.080045e-02 3.868652e-02 < Transition dipole moment: 0 -> 22 -3.536283e-02 9.601016e-05 7.548296e-03 3.615958e-02 -8.988336e-02 2.440335e-04 1.918586e-02 9.190851e-02 < Transition dipole moment: 0 -> 23 5.463187e-03 -5.923888e-02 8.626587e-01 8.647075e-01 1.388604e-02 -1.505702e-01 2.192660e+00 2.197868e+00 < Transition dipole moment: 0 -> 24 4.299134e-02 8.143660e-01 9.296786e-02 8.207821e-01 1.092731e-01 2.069912e+00 2.363008e-01 2.086221e+00 < Transition dipole moment: 0 -> 25 8.066258e-01 1.988667e-01 2.930515e-03 8.307838e-01 2.050239e+00 5.054687e-01 7.448628e-03 2.111642e+00 < Transition dipole moment: 0 -> 26 -1.914500e-02 7.024923e-02 -1.378324e-01 1.558822e-01 -4.866173e-02 1.785558e-01 -3.503352e-01 3.962131e-01 < Transition dipole moment: 0 -> 27 2.257493e-02 -8.859571e-02 1.346011e-01 1.627154e-01 5.737976e-02 -2.251879e-01 3.421220e-01 4.135813e-01 < Transition dipole moment: 0 -> 28 -9.458500e-02 3.175079e-01 4.293678e-01 5.423231e-01 -2.404111e-01 8.070248e-01 1.091344e+00 1.378448e+00 < Transition dipole moment: 0 -> 29 2.688823e-02 -9.961667e-02 6.733013e-01 6.811615e-01 6.834307e-02 -2.532004e-01 1.711361e+00 1.731340e+00 < Transition dipole moment: 0 -> 30 1.644205e-01 -7.693755e-01 7.793242e-02 7.905987e-01 4.179154e-01 -1.955558e+00 1.980845e-01 2.009502e+00 < Transition dipole moment: 0 -> 31 -9.062219e-03 -4.478920e-02 -2.130906e-01 2.179354e-01 -2.303387e-02 -1.138428e-01 -5.416225e-01 5.539365e-01 < Transition dipole moment: 0 -> 32 7.482343e-02 -1.862845e-02 -1.155606e-02 7.796863e-02 1.901822e-01 -4.734880e-02 -2.937259e-02 1.981765e-01 < Transition dipole moment: 0 -> 33 -7.056017e-03 3.621854e-03 2.353980e-03 8.273236e-03 -1.793461e-02 9.205837e-03 5.983223e-03 2.102847e-02 < Transition dipole moment: 0 -> 34 -1.683991e-03 2.554481e-03 2.367630e-03 3.868704e-03 -4.280280e-03 6.492844e-03 6.017917e-03 9.833267e-03 < Transition dipole moment: 0 -> 35 9.954716e-01 -1.821557e-02 -4.649152e-03 9.956491e-01 2.530237e+00 -4.629936e-02 -1.181697e-02 2.530688e+00 < Transition dipole moment: 0 -> 36 -8.461485e-03 -5.894984e-03 -3.490078e-03 1.088707e-02 -2.150695e-02 -1.498356e-02 -8.870895e-03 2.767217e-02 < Transition dipole moment: 0 -> 37 1.747083e-01 3.035987e-02 6.970318e-03 1.774635e-01 4.440644e-01 7.716711e-02 1.771678e-02 4.510674e-01 < Transition dipole moment: 0 -> 38 -1.376540e-02 2.117361e-02 2.287825e-01 2.301722e-01 -3.498816e-02 5.381796e-02 5.815072e-01 5.850395e-01 < Transition dipole moment: 0 -> 39 6.320460e-03 1.647900e-02 -2.052918e-01 2.060491e-01 1.606501e-02 4.188545e-02 -5.217998e-01 5.237247e-01 < Transition dipole moment: 0 -> 40 1.163611e-02 -5.958236e-02 -2.679928e-02 6.636006e-02 2.957605e-02 -1.514433e-01 -6.811699e-02 1.686705e-01 < Transition dipole moment: 0 -> 41 -3.803020e-02 3.269466e-01 -1.427425e-02 3.294603e-01 -9.666314e-02 8.310155e-01 -3.628154e-02 8.374048e-01 < Transition dipole moment: 0 -> 42 6.199524e-02 5.626028e-03 3.523620e-03 6.234964e-02 1.575762e-01 1.429994e-02 8.956150e-03 1.584770e-01 < Transition dipole moment: 0 -> 43 7.485521e-01 4.779958e-03 3.681053e-03 7.485764e-01 1.902630e+00 1.214944e-02 9.356305e-03 1.902692e+00 < Transition dipole moment: 0 -> 44 5.870452e-02 3.712041e-03 1.107456e-03 5.883219e-02 1.492120e-01 9.435068e-03 2.814873e-03 1.495365e-01 < Transition dipole moment: 0 -> 45 8.886961e-03 -2.111698e-03 -1.481154e-02 1.740169e-02 2.258841e-02 -5.367402e-03 -3.764718e-02 4.423070e-02 < Transition dipole moment: 0 -> 46 7.720233e-03 -1.588283e-03 -5.974635e-02 6.026401e-02 1.962288e-02 -4.037014e-03 -1.518601e-01 1.531759e-01 < Transition dipole moment: 0 -> 47 3.807372e-03 6.885691e-03 2.101261e-02 2.243744e-02 9.677377e-03 1.750168e-02 5.340874e-02 5.703029e-02 < Transition dipole moment: 0 -> 48 1.949550e-02 -5.988391e-02 7.544402e-04 6.298196e-02 4.955263e-02 -1.522098e-01 1.917596e-03 1.600842e-01 < Transition dipole moment: 0 -> 49 9.910273e-02 9.947454e-03 3.077606e-03 9.964825e-02 2.518941e-01 2.528391e-02 7.822497e-03 2.532806e-01 > Transition dipole moment: 0 -> 1 -1.068793e-03 3.739911e-04 6.905418e-03 6.997641e-03 -2.716602e-03 9.505907e-04 1.755182e-02 1.778623e-02 > Transition dipole moment: 0 -> 2 2.999788e-06 1.007676e-05 2.092481e-04 2.095121e-04 7.624702e-06 2.561256e-05 5.318557e-04 5.325267e-04 > Transition dipole moment: 0 -> 3 -3.057853e-02 -4.686898e-03 6.229789e-03 3.155668e-02 -7.772290e-02 -1.191291e-02 1.583455e-02 8.020909e-02 > Transition dipole moment: 0 -> 4 -1.356782e-01 4.650784e-03 1.929917e-03 1.357716e-01 -3.448598e-01 1.182112e-02 4.905361e-03 3.450972e-01 > Transition dipole moment: 0 -> 5 -2.159529e-03 1.945418e-04 2.836794e-04 2.186752e-03 -5.488975e-03 4.944761e-04 7.210412e-04 5.558170e-03 > Transition dipole moment: 0 -> 6 -7.959588e-03 -1.247372e-02 -1.687334e-01 1.693810e-01 -2.023126e-02 -3.170504e-02 -4.288777e-01 4.305236e-01 > Transition dipole moment: 0 -> 7 -4.744691e-02 8.952203e-03 -3.488489e-03 4.840992e-02 -1.205980e-01 2.275423e-02 -8.866856e-03 1.230458e-01 > Transition dipole moment: 0 -> 8 1.352147e-04 2.605428e-03 8.230533e-03 8.634130e-03 3.436816e-04 6.622338e-03 2.091993e-02 2.194577e-02 > Transition dipole moment: 0 -> 9 -1.128826e-02 2.318782e-02 4.644452e-01 4.651607e-01 -2.869190e-02 5.893757e-02 1.180502e+00 1.182321e+00 > Transition dipole moment: 0 -> 10 2.858834e-03 2.081744e-02 2.552678e-02 3.306290e-02 7.266433e-03 5.291267e-02 6.488261e-02 8.403752e-02 > Transition dipole moment: 0 -> 11 1.212568e-02 1.318350e-02 8.795696e-04 1.793350e-02 3.082041e-02 3.350911e-02 2.235643e-03 4.558241e-02 > Transition dipole moment: 0 -> 12 -4.331821e-03 -4.910686e-02 1.577519e-01 1.652752e-01 -1.101039e-02 -1.248172e-01 4.009654e-01 4.200878e-01 > Transition dipole moment: 0 -> 13 6.593727e-02 1.890973e-01 1.027288e-01 2.250749e-01 1.675959e-01 4.806375e-01 2.611107e-01 5.720836e-01 > Transition dipole moment: 0 -> 14 -7.343803e-03 -1.530083e-01 3.471210e-01 3.794186e-01 -1.866609e-02 -3.889085e-01 8.822938e-01 9.643861e-01 > Transition dipole moment: 0 -> 15 6.853604e-04 -1.915797e-03 -3.595508e-04 2.066222e-03 1.742013e-03 -4.869472e-03 -9.138873e-04 5.251814e-03 > Transition dipole moment: 0 -> 16 7.236926e-04 -1.499817e-03 8.347089e-02 8.348750e-02 1.839444e-03 -3.812156e-03 2.121619e-01 2.122041e-01 > Transition dipole moment: 0 -> 17 9.579808e-02 -6.534804e-03 -1.148193e-03 9.602757e-02 2.434945e-01 -1.660982e-02 -2.918417e-03 2.440778e-01 > Transition dipole moment: 0 -> 18 5.539641e-01 -1.624406e-02 1.318316e-04 5.542022e-01 1.408036e+00 -4.128829e-02 3.350826e-04 1.408642e+00 > Transition dipole moment: 0 -> 19 -4.435271e-04 -1.428970e-03 4.425951e-03 4.672014e-03 -1.127334e-03 -3.632079e-03 1.124965e-02 1.187508e-02 > Transition dipole moment: 0 -> 20 -4.626868e-03 4.932033e-03 1.050263e-03 6.843677e-03 -1.176033e-02 1.253598e-02 2.669504e-03 1.739490e-02 > Transition dipole moment: 0 -> 21 -5.489818e-03 1.620835e-02 1.754670e-01 1.762995e-01 -1.395373e-02 4.119753e-02 4.459927e-01 4.481087e-01 > Transition dipole moment: 0 -> 22 -1.892113e-03 1.735929e-03 -2.280143e-04 2.577893e-03 -4.809272e-03 4.412292e-03 -5.795548e-04 6.552351e-03 > Transition dipole moment: 0 -> 23 2.812256e-04 -4.508223e-04 1.578213e-03 1.665258e-03 7.148043e-04 -1.145876e-03 4.011417e-03 4.232664e-03 > Transition dipole moment: 0 -> 24 -8.664958e-04 1.901476e-03 2.677617e-03 3.396478e-03 -2.202413e-03 4.833072e-03 6.805825e-03 8.632987e-03 > Transition dipole moment: 0 -> 25 -3.244250e-03 1.326496e-02 -2.973986e-03 1.397601e-02 -8.246064e-03 3.371617e-02 -7.559120e-03 3.552348e-02 > Transition dipole moment: 0 -> 26 -5.535662e-03 1.922831e-01 -1.481088e-02 1.929321e-01 -1.407025e-02 4.887350e-01 -3.764551e-02 4.903846e-01 > Transition dipole moment: 0 -> 27 6.983246e-02 -5.289176e-03 6.823228e-05 7.003251e-02 1.774964e-01 -1.344375e-02 1.734292e-04 1.780049e-01 > Transition dipole moment: 0 -> 28 -1.012039e-03 -1.805832e-05 3.499958e-03 3.643385e-03 -2.572347e-03 -4.589969e-05 8.896007e-03 9.260563e-03 > Transition dipole moment: 0 -> 29 1.191572e-03 6.328003e-04 3.580994e-03 3.826722e-03 3.028674e-03 1.608418e-03 9.101981e-03 9.726558e-03 > Transition dipole moment: 0 -> 30 4.514613e-02 -1.522240e-02 5.132506e-03 4.791907e-02 1.147500e-01 -3.869149e-02 1.304553e-02 1.217981e-01 > Transition dipole moment: 0 -> 31 -9.352853e-04 6.748310e-03 -2.447334e-02 2.540391e-02 -2.377259e-03 1.715250e-02 -6.220504e-02 6.457032e-02 > Transition dipole moment: 0 -> 32 -1.785831e-02 -2.357404e-02 -7.217975e-03 3.044263e-02 -4.539130e-02 -5.991925e-02 -1.834627e-02 7.737746e-02 > Transition dipole moment: 0 -> 33 1.148550e-03 -1.137996e-02 5.449116e-02 5.567863e-02 2.919323e-03 -2.892498e-02 1.385028e-01 1.415210e-01 > Transition dipole moment: 0 -> 34 2.210630e-02 5.015821e-02 1.514746e-02 5.686809e-02 5.618861e-02 1.274895e-01 3.850100e-02 1.445443e-01 > Transition dipole moment: 0 -> 35 6.244514e-02 1.114908e-02 -8.088046e-03 6.394618e-02 1.587197e-01 2.833815e-02 -2.055777e-02 1.625350e-01 > Transition dipole moment: 0 -> 36 9.716194e-03 -1.088932e-02 3.268562e-02 3.579569e-02 2.469611e-02 -2.767789e-02 8.307858e-02 9.098359e-02 > Transition dipole moment: 0 -> 37 -2.560183e-02 3.761488e-02 2.154838e-02 5.034546e-02 -6.507338e-02 9.560750e-02 5.477053e-02 1.279654e-01 > Transition dipole moment: 0 -> 38 1.963125e-02 -3.135946e-02 1.573909e-02 4.020598e-02 4.989766e-02 -7.970781e-02 4.000479e-02 1.021934e-01 > Transition dipole moment: 0 -> 39 9.747886e-02 -2.856005e-03 3.320506e-03 9.757720e-02 2.477666e-01 -7.259242e-03 8.439886e-03 2.480166e-01 > Transition dipole moment: 0 -> 40 -2.103129e-02 2.862016e-03 2.170248e-02 3.035628e-02 -5.345622e-02 7.274519e-03 5.516220e-02 7.715799e-02 > Transition dipole moment: 0 -> 41 7.896889e-02 -2.063560e-02 -2.574638e-03 8.166114e-02 2.007189e-01 -5.245048e-02 -6.544078e-03 2.075620e-01 > Transition dipole moment: 0 -> 42 2.222399e-01 -1.858076e-02 -2.072053e-03 2.230249e-01 5.648776e-01 -4.722759e-02 -5.266633e-03 5.668729e-01 > Transition dipole moment: 0 -> 43 -4.379431e-02 2.849735e-03 9.479267e-04 4.389716e-02 -1.113140e-01 7.243305e-03 2.409390e-03 1.115755e-01 > Transition dipole moment: 0 -> 44 -1.402690e-03 3.158511e-03 7.328222e-02 7.336367e-02 -3.565284e-03 8.028136e-03 1.862649e-01 1.864719e-01 > Transition dipole moment: 0 -> 45 -9.707777e-03 8.805926e-02 3.080064e-03 8.864627e-02 -2.467471e-02 2.238244e-01 7.828745e-03 2.253164e-01 > Transition dipole moment: 0 -> 46 2.642147e-01 -2.962351e-03 1.771424e-03 2.642372e-01 6.715668e-01 -7.529547e-03 4.502511e-03 6.716241e-01 > Transition dipole moment: 0 -> 47 -6.201352e-02 -4.430592e-03 1.906214e-03 6.220080e-02 -1.576227e-01 -1.126144e-02 4.845112e-03 1.580987e-01 > Transition dipole moment: 0 -> 48 7.197395e-03 -1.687128e-03 -3.444346e-02 3.522784e-02 1.829396e-02 -4.288252e-03 -8.754656e-02 8.954026e-02 > Transition dipole moment: 0 -> 49 1.597646e-02 -3.510318e-02 2.236435e-03 3.863266e-02 4.060813e-02 -8.922341e-02 5.684453e-03 9.819445e-02 < (inc. core rep.): -4.912965e+00 -1.336896e+02 < Total: -4.912965e+00 -1.336896e+02 > (inc. core rep.): 1.274665e+01 3.468568e+02 > Total: 1.274665e+01 3.468568e+02 < Energy of MO: 0 occ -1.391002e+00 -3.785140e+01 < Energy of MO: 1 occ -9.529724e-01 -2.593191e+01 < Energy of MO: 2 occ -6.905779e-01 -1.879173e+01 < Energy of MO: 3 occ -6.836936e-01 -1.860440e+01 < Energy of MO: 4 occ -5.644437e-01 -1.535942e+01 < Energy of MO: 5 occ -4.972347e-01 -1.353055e+01 < Energy of MO: 6 occ -4.889254e-01 -1.330444e+01 < Energy of MO: 7 unocc 1.399863e-01 3.809251e+00 < Energy of MO: 8 unocc 1.648523e-01 4.485894e+00 < Energy of MO: 9 unocc 2.514517e-01 6.842403e+00 < Energy of MO: 10 unocc 2.566716e-01 6.984445e+00 < Energy of MO: 11 unocc 2.619730e-01 7.128705e+00 < Energy of MO: 12 unocc 2.638385e-01 7.179468e+00 < Energy of MO: 13 unocc 3.421475e-01 9.310382e+00 > Energy of MO: 0 occ -3.404394e+00 -9.263901e+01 > Energy of MO: 1 occ -2.917660e+00 -7.939421e+01 > Energy of MO: 2 occ -2.787613e+00 -7.585541e+01 > Energy of MO: 3 occ -2.783169e+00 -7.573450e+01 > Energy of MO: 4 occ -2.560711e+00 -6.968106e+01 > Energy of MO: 5 occ -2.295220e+00 -6.245661e+01 > Energy of MO: 6 occ -2.288504e+00 -6.227387e+01 > Energy of MO: 7 unocc -2.089224e+00 -5.685113e+01 > Energy of MO: 8 unocc -1.994534e+00 -5.427446e+01 > Energy of MO: 9 unocc -1.993710e+00 -5.425205e+01 > Energy of MO: 10 unocc -1.819092e+00 -4.950041e+01 > Energy of MO: 11 unocc -1.663183e+00 -4.525788e+01 > Energy of MO: 12 unocc -1.643519e+00 -4.472280e+01 > Energy of MO: 13 unocc -1.633372e+00 -4.444666e+01 < Electronic energy(SCF): -5.343724e+00 -1.454113e+02 > Electronic energy(SCF): 1.259617e+01 3.427620e+02 < Core repulsion energy: 2.670698e+01 7.267398e+02 > Core repulsion energy: 2.670201e+01 7.266044e+02 < Total Dipole moment(SCF): 1.297713e-01 -2.689427e-02 -9.165900e-03 1.328454e-01 3.298457e-01 -6.835843e-02 -2.329740e-02 3.376594e-01 > Total Dipole moment(SCF): 6.899411e+00 -1.585256e-01 7.846277e-04 6.901232e+00 1.753656e+01 -4.029319e-01 1.994325e-03 1.754119e+01 < Electronic Dipole moment(SCF): 1.574583e-01 -1.558789e-02 4.965335e-03 1.583059e-01 4.002192e-01 -3.962048e-02 1.262062e-02 4.023735e-01 > Electronic Dipole moment(SCF): 6.927167e+00 -1.472479e-01 1.491029e-02 6.928748e+00 1.760710e+01 -3.742668e-01 3.789819e-02 1.761112e+01 < Core Dipole moment: -2.768702e-02 -1.130638e-02 -1.413123e-02 3.307714e-02 -7.037341e-02 -2.873795e-02 -3.591802e-02 8.407372e-02 > Core Dipole moment: -2.775561e-02 -1.127770e-02 -1.412567e-02 3.312242e-02 -7.054774e-02 -2.866506e-02 -3.590387e-02 8.418882e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -5.154986e-02 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -5.264390e-02 < Mulliken charge(SCF): 0 2 H 1.000000e+00 2.324139e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 1.217279e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 1.484305e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 1.576610e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 1.597562e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 2.219481e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -5.380445e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.795395e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Excitation energies: 1 4.276559e-01 1.163720e+01 9.852488e-01 (6 -> 7) < Excitation energies: 2 4.354300e-01 1.184875e+01 9.851206e-01 (5 -> 7) < Excitation energies: 3 4.502573e-01 1.225222e+01 9.815643e-01 (6 -> 8) < Excitation energies: 4 4.568217e-01 1.243085e+01 9.782081e-01 (5 -> 8) < Excitation energies: 5 4.986522e-01 1.356913e+01 9.919595e-01 (4 -> 7) < Excitation energies: 6 5.091360e-01 1.385441e+01 9.557023e-01 (4 -> 8) < Excitation energies: 7 5.168372e-01 1.406397e+01 6.824304e-01 (6 -> 12) < Excitation energies: 8 5.209699e-01 1.417643e+01 -7.053834e-01 (6 -> 11) < Excitation energies: 9 5.350979e-01 1.456087e+01 -6.433145e-01 (6 -> 9) < Excitation energies: 10 5.374209e-01 1.462408e+01 6.642274e-01 (6 -> 12) < Excitation energies: 11 5.399849e-01 1.469386e+01 -6.396351e-01 (6 -> 10) < Excitation energies: 12 5.469911e-01 1.488450e+01 6.341059e-01 (6 -> 11) < Excitation energies: 13 5.732337e-01 1.559861e+01 6.338304e-01 (5 -> 11) < Excitation energies: 14 5.751313e-01 1.565024e+01 8.544869e-01 (4 -> 9) < Excitation energies: 15 5.791634e-01 1.575996e+01 8.757651e-01 (4 -> 10) < Excitation energies: 16 5.850981e-01 1.592146e+01 -6.521026e-01 (4 -> 11) < Excitation energies: 17 5.856219e-01 1.593571e+01 6.614455e-01 (4 -> 12) < Excitation energies: 18 6.013091e-01 1.636258e+01 7.889690e-01 (6 -> 13) < Excitation energies: 19 6.057021e-01 1.648212e+01 6.396753e-01 (5 -> 12) < Excitation energies: 20 6.148194e-01 1.673022e+01 7.671727e-01 (5 -> 13) < Excitation energies: 21 6.199444e-01 1.686968e+01 9.856634e-01 (3 -> 7) < Excitation energies: 22 6.267215e-01 1.705410e+01 9.846358e-01 (2 -> 7) < Excitation energies: 23 6.535157e-01 1.778321e+01 9.482204e-01 (3 -> 8) < Excitation energies: 24 6.594426e-01 1.794449e+01 9.460839e-01 (2 -> 8) < Excitation energies: 25 7.066031e-01 1.922780e+01 6.952704e-01 (4 -> 13) < Excitation energies: 26 7.241911e-01 1.970640e+01 -6.775447e-01 (2 -> 9) < Excitation energies: 27 7.282776e-01 1.981760e+01 -6.956982e-01 (3 -> 11) < Excitation energies: 28 7.371647e-01 2.005943e+01 5.801119e-01 (3 -> 9) < Excitation energies: 29 7.379316e-01 2.008030e+01 7.292444e-01 (3 -> 12) < Excitation energies: 30 7.388625e-01 2.010563e+01 5.993447e-01 (3 -> 10) < Excitation energies: 31 7.404538e-01 2.014893e+01 6.686804e-01 (3 -> 11) < Excitation energies: 32 7.848377e-01 2.135669e+01 6.221355e-01 (2 -> 11) < Excitation energies: 33 7.867718e-01 2.140932e+01 9.766259e-01 (3 -> 13) < Excitation energies: 34 7.954698e-01 2.164601e+01 9.387844e-01 (2 -> 13) < Excitation energies: 35 8.244787e-01 2.243539e+01 5.763941e-01 (4 -> 13) < Excitation energies: 36 9.083215e-01 2.471688e+01 9.132090e-01 (1 -> 7) < Excitation energies: 37 9.616440e-01 2.616788e+01 8.902421e-01 (1 -> 8) < Excitation energies: 38 1.003960e+00 2.731936e+01 9.951747e-01 (1 -> 9) < Excitation energies: 39 1.009165e+00 2.746099e+01 9.949558e-01 (1 -> 10) < Excitation energies: 40 1.014915e+00 2.761747e+01 9.864004e-01 (1 -> 11) < Excitation energies: 41 1.017038e+00 2.767523e+01 9.857869e-01 (1 -> 12) < Excitation energies: 42 1.088514e+00 2.962021e+01 9.743003e-01 (1 -> 13) < Excitation energies: 43 1.352754e+00 3.681060e+01 9.746811e-01 (0 -> 7) < Excitation energies: 44 1.358791e+00 3.697489e+01 9.932472e-01 (0 -> 8) < Excitation energies: 45 1.437606e+00 3.911956e+01 9.126840e-01 (0 -> 9) < Excitation energies: 46 1.445426e+00 3.933235e+01 8.983228e-01 (0 -> 10) < Excitation energies: 47 1.448136e+00 3.940609e+01 8.680721e-01 (0 -> 12) < Excitation energies: 48 1.452630e+00 3.952838e+01 8.851702e-01 (0 -> 11) < Excitation energies: 49 1.552843e+00 4.225536e+01 9.840627e-01 (0 -> 13) > Excitation energies: 1 1.402325e-01 3.815951e+00 9.666058e-01 (6 -> 7) > Excitation energies: 2 1.478395e-01 4.022949e+00 2.936382e-02 (6 -> 7) > Excitation energies: 3 2.656482e-01 7.228714e+00 9.964951e-01 (6 -> 9) > Excitation energies: 4 2.681687e-01 7.297301e+00 9.374025e-01 (6 -> 8) > Excitation energies: 5 2.732745e-01 7.436236e+00 1.913352e-02 (6 -> 8) > Excitation energies: 6 2.759907e-01 7.510149e+00 9.611489e-01 (6 -> 10) > Excitation energies: 7 2.767943e-01 7.532017e+00 3.424742e-01 (6 -> 8) > Excitation energies: 8 2.847322e-01 7.748020e+00 2.247233e-01 (5 -> 7) > Excitation energies: 9 4.183504e-01 1.138399e+01 9.798511e-01 (6 -> 11) > Excitation energies: 10 4.274973e-01 1.163289e+01 -1.056566e-01 (5 -> 7) > Excitation energies: 11 4.424208e-01 1.203898e+01 5.088224e-02 (6 -> 12) > Excitation energies: 12 4.466358e-01 1.215368e+01 7.592814e-01 (6 -> 13) > Excitation energies: 13 4.541724e-01 1.235876e+01 7.132220e-01 (6 -> 12) > Excitation energies: 14 4.545409e-01 1.236879e+01 7.516322e-01 (5 -> 12) > Excitation energies: 15 5.484449e-01 1.492406e+01 1.049183e-02 (5 -> 13) > Excitation energies: 16 5.486121e-01 1.492861e+01 9.690836e-01 (4 -> 8) > Excitation energies: 17 5.883604e-01 1.601023e+01 4.256515e-01 (5 -> 13) > Excitation energies: 18 6.217224e-01 1.691806e+01 -6.279478e-01 (4 -> 10) > Excitation energies: 19 6.929669e-01 1.885674e+01 1.514075e-02 (6 -> 11) > Excitation energies: 20 6.973957e-01 1.897725e+01 1.519144e-02 (5 -> 11) > Excitation energies: 21 7.866108e-01 2.140494e+01 9.833469e-01 (4 -> 12) > Excitation energies: 22 7.880141e-01 2.144313e+01 8.802781e-03 (4 -> 11) > Excitation energies: 23 7.888062e-01 2.146468e+01 7.785021e-03 (6 -> 9) > Excitation energies: 24 7.924519e-01 2.156389e+01 1.017461e-02 (4 -> 12) > Excitation energies: 25 7.932346e-01 2.158519e+01 6.635191e-02 (4 -> 13) > Excitation energies: 26 7.946063e-01 2.162251e+01 9.656012e-01 (4 -> 13) > Excitation energies: 27 8.117663e-01 2.208946e+01 -5.966146e-02 (4 -> 10) > Excitation energies: 28 9.135791e-01 2.485995e+01 2.439127e-02 (4 -> 8) > Excitation energies: 29 9.138554e-01 2.486747e+01 5.376021e-02 (4 -> 11) > Excitation energies: 30 9.261049e-01 2.520080e+01 7.054540e-01 (4 -> 11) > Excitation energies: 31 9.605980e-01 2.613941e+01 9.987180e-01 (3 -> 10) > Excitation energies: 32 9.655673e-01 2.627463e+01 9.925597e-01 (2 -> 10) > Excitation energies: 33 1.116280e+00 3.037576e+01 9.987769e-01 (3 -> 11) > Excitation energies: 34 1.120302e+00 3.048520e+01 9.851527e-01 (2 -> 11) > Excitation energies: 35 1.129313e+00 3.073042e+01 8.345432e-01 (3 -> 12) > Excitation energies: 36 1.140014e+00 3.102162e+01 9.561340e-01 (2 -> 12) > Excitation energies: 37 1.144875e+00 3.115388e+01 7.588516e-01 (3 -> 13) > Excitation energies: 38 1.147497e+00 3.122524e+01 7.313091e-01 (2 -> 13) > Excitation energies: 39 1.182445e+00 3.217623e+01 3.890818e-01 (1 -> 10) > Excitation energies: 40 1.214659e+00 3.305282e+01 1.547083e-01 (4 -> 12) > Excitation energies: 41 1.222713e+00 3.327198e+01 -2.756523e-01 (1 -> 11) > Excitation energies: 42 1.237083e+00 3.366300e+01 -5.448647e-01 (1 -> 11) > Excitation energies: 43 1.308131e+00 3.559635e+01 9.974444e-01 (0 -> 7) > Excitation energies: 44 1.405396e+00 3.824308e+01 9.992017e-01 (0 -> 8) > Excitation energies: 45 1.405992e+00 3.825930e+01 9.991551e-01 (0 -> 9) > Excitation energies: 46 1.602190e+00 4.359815e+01 9.743608e-01 (0 -> 10) > Excitation energies: 47 1.720641e+00 4.682140e+01 9.911128e-01 (0 -> 11) > Excitation energies: 48 1.735064e+00 4.721387e+01 9.955541e-01 (0 -> 12) > Excitation energies: 49 1.745164e+00 4.748872e+01 9.950956e-01 (0 -> 13) < Total dipole moment: 0 1.297713e-01 -2.689427e-02 -9.165900e-03 1.328454e-01 3.298457e-01 -6.835843e-02 -2.329740e-02 3.376594e-01 < Total dipole moment: 1 2.284085e-01 -1.879263e-02 2.603122e-03 2.291951e-01 5.805566e-01 -4.776610e-02 6.616477e-03 5.825558e-01 < Total dipole moment: 2 1.430656e-01 -2.948666e-02 -9.057507e-03 1.463533e-01 3.636366e-01 -7.494763e-02 -2.302189e-02 3.719929e-01 < Total dipole moment: 3 2.569295e-01 -1.931437e-02 7.595313e-04 2.576556e-01 6.530499e-01 -4.909223e-02 1.930536e-03 6.548953e-01 < Total dipole moment: 4 1.750361e-01 -2.959704e-02 -1.073406e-02 1.778450e-01 4.448975e-01 -7.522818e-02 -2.728326e-02 4.520370e-01 < Total dipole moment: 5 2.009570e-01 -4.246389e-02 -1.902975e-02 2.062741e-01 5.107818e-01 -1.079325e-01 -4.836882e-02 5.242966e-01 < Total dipole moment: 6 2.195294e-01 -4.079556e-02 -1.929412e-02 2.241198e-01 5.579881e-01 -1.036920e-01 -4.904078e-02 5.696558e-01 < Total dipole moment: 7 -1.792980e-01 -1.932667e-02 -1.769898e-05 1.803366e-01 -4.557301e-01 -4.912352e-02 -4.498633e-05 4.583700e-01 < Total dipole moment: 8 5.498330e-01 -1.625519e-02 5.720861e-03 5.501030e-01 1.397536e+00 -4.131657e-02 1.454098e-02 1.398223e+00 < Total dipole moment: 9 -1.206678e-01 -2.145770e-02 -1.492929e-03 1.225699e-01 -3.067070e-01 -5.454006e-02 -3.794648e-03 3.115417e-01 < Total dipole moment: 10 -4.245079e-02 4.315559e-04 3.308187e-04 4.245427e-02 -1.078992e-01 1.096906e-03 8.408575e-04 1.079080e-01 < Total dipole moment: 11 4.923155e-01 -6.054697e-03 -1.715026e-04 4.923528e-01 1.251341e+00 -1.538951e-02 -4.359163e-04 1.251436e+00 < Total dipole moment: 12 4.702525e-01 -1.800080e-02 1.711295e-03 4.706000e-01 1.195263e+00 -4.575347e-02 4.349679e-03 1.196146e+00 < Total dipole moment: 13 2.630473e-01 -5.408279e-02 5.760177e-04 2.685501e-01 6.685996e-01 -1.374648e-01 1.464091e-03 6.825863e-01 < Total dipole moment: 14 -1.474769e-01 -1.101436e-01 -2.777134e-02 1.861513e-01 -3.748490e-01 -2.799570e-01 -7.058772e-02 4.731494e-01 < Total dipole moment: 15 6.845135e-01 5.576877e-02 -2.480654e-02 6.872294e-01 1.739860e+00 1.417501e-01 -6.305194e-02 1.746763e+00 < Total dipole moment: 16 2.581969e-01 -3.382039e-02 5.553654e-03 2.604617e-01 6.562711e-01 -8.596287e-02 1.411598e-02 6.620277e-01 < Total dipole moment: 17 1.637082e-01 -3.876401e-03 4.353039e-03 1.638119e-01 4.161047e-01 -9.852831e-03 1.106432e-02 4.163684e-01 < Total dipole moment: 18 3.482815e-01 -1.063946e-02 -3.969291e-03 3.484666e-01 8.852435e-01 -2.704283e-02 -1.008893e-02 8.857139e-01 < Total dipole moment: 19 -1.394794e-02 1.730101e-02 5.204532e-03 2.282449e-02 -3.545214e-02 4.397479e-02 1.322860e-02 5.801407e-02 < Total dipole moment: 20 3.572665e-01 -4.034576e-02 1.679519e-03 3.595413e-01 9.080811e-01 -1.025487e-01 4.268912e-03 9.138631e-01 < Total dipole moment: 21 -1.291371e-02 -5.532923e-02 -4.638093e-03 5.700526e-02 -3.282338e-02 -1.406329e-01 -1.178886e-02 1.448930e-01 < Total dipole moment: 22 4.018651e-02 -8.076929e-03 -2.441267e-02 4.770924e-02 1.021439e-01 -2.052951e-02 -6.205083e-02 1.212648e-01 < Total dipole moment: 23 4.840334e-02 -5.255890e-02 -5.611159e-03 7.167152e-02 1.230290e-01 -1.335914e-01 -1.426215e-02 1.821709e-01 < Total dipole moment: 24 9.441681e-02 -1.117695e-02 -2.389492e-02 9.803278e-02 2.399836e-01 -2.840899e-02 -6.073484e-02 2.491745e-01 < Total dipole moment: 25 1.115988e-01 -3.436495e-02 -1.410772e-02 1.176192e-01 2.836559e-01 -8.734701e-02 -3.585826e-02 2.989582e-01 < Total dipole moment: 26 -2.990760e-01 -3.750935e-02 -1.780796e-02 3.019446e-01 -7.601756e-01 -9.533929e-02 -4.526334e-02 7.674668e-01 < Total dipole moment: 27 2.827942e-01 -4.243209e-02 -6.215349e-03 2.860274e-01 7.187913e-01 -1.078516e-01 -1.579784e-02 7.270093e-01 < Total dipole moment: 28 -1.838191e-01 -4.781404e-02 -1.224762e-02 1.903304e-01 -4.672216e-01 -1.215312e-01 -3.113035e-02 4.837716e-01 < Total dipole moment: 29 -2.084721e-01 2.004774e-03 -4.554936e-04 2.084823e-01 -5.298834e-01 5.095628e-03 -1.157750e-03 5.299092e-01 < Total dipole moment: 30 1.955802e-01 2.346377e-02 -5.872577e-03 1.970702e-01 4.971154e-01 5.963898e-02 -1.492660e-02 5.009025e-01 < Total dipole moment: 31 4.016773e-01 -1.157253e-02 -8.418421e-03 4.019321e-01 1.020962e+00 -2.941445e-02 -2.139750e-02 1.021610e+00 < Total dipole moment: 32 2.185277e-01 -3.673790e-02 -7.768249e-03 2.217304e-01 5.554421e-01 -9.337845e-02 -1.974492e-02 5.635826e-01 < Total dipole moment: 33 1.190849e-01 -4.505101e-02 6.903944e-04 1.273235e-01 3.026836e-01 -1.145083e-01 1.754808e-03 3.236241e-01 < Total dipole moment: 34 1.790154e-01 -2.742921e-03 -1.711741e-02 1.798528e-01 4.550118e-01 -6.971811e-03 -4.350811e-02 4.571404e-01 < Total dipole moment: 35 9.241873e-02 -1.505531e-02 -1.163579e-02 9.435717e-02 2.349050e-01 -3.826680e-02 -2.957523e-02 2.398321e-01 < Total dipole moment: 36 1.400664e-01 -3.913312e-02 -1.361348e-02 1.460662e-01 3.560134e-01 -9.946649e-02 -3.460201e-02 3.712633e-01 < Total dipole moment: 37 1.454388e-01 -3.565776e-02 -1.532334e-02 1.505282e-01 3.696687e-01 -9.063300e-02 -3.894805e-02 3.826045e-01 < Total dipole moment: 38 -4.455796e-01 -1.411357e-01 -3.515194e-02 4.687175e-01 -1.132551e+00 -3.587312e-01 -8.934734e-02 1.191361e+00 < Total dipole moment: 39 7.266227e-01 7.847773e-02 -2.966708e-02 7.314502e-01 1.846891e+00 1.994705e-01 -7.540621e-02 1.859161e+00 < Total dipole moment: 40 5.168549e-01 -9.220117e-02 1.645361e-02 5.252721e-01 1.313714e+00 -2.343520e-01 4.182092e-02 1.335109e+00 < Total dipole moment: 41 -2.106081e-01 3.996720e-02 1.274469e-02 2.147454e-01 -5.353126e-01 1.015865e-01 3.239378e-02 5.458285e-01 < Total dipole moment: 42 2.560885e-01 -2.986062e-02 -9.204619e-03 2.579878e-01 6.509122e-01 -7.589814e-02 -2.339581e-02 6.557397e-01 < Total dipole moment: 43 7.579149e-02 -7.403013e-02 -3.107098e-02 1.104093e-01 1.926428e-01 -1.881659e-01 -7.897456e-02 2.806325e-01 < Total dipole moment: 44 1.089042e-01 -7.571908e-02 -3.300988e-02 1.366863e-01 2.768068e-01 -1.924588e-01 -8.390275e-02 3.474220e-01 < Total dipole moment: 45 -3.101805e-01 -1.409414e-01 -5.100515e-02 3.444966e-01 -7.884002e-01 -3.582374e-01 -1.296422e-01 8.756233e-01 < Total dipole moment: 46 4.587002e-01 8.045783e-03 -4.580165e-02 4.610514e-01 1.165900e+00 2.045034e-02 -1.164162e-01 1.171876e+00 < Total dipole moment: 47 -1.011557e-01 -2.231002e-02 -4.583391e-03 1.036881e-01 -2.571122e-01 -5.670642e-02 -1.164982e-02 2.635489e-01 < Total dipole moment: 48 3.161505e-01 -1.010368e-01 -9.130854e-04 3.319042e-01 8.035746e-01 -2.568100e-01 -2.320832e-03 8.436166e-01 < Total dipole moment: 49 2.031752e-01 -6.463831e-02 -2.577873e-02 2.147622e-01 5.164199e-01 -1.642942e-01 -6.552302e-02 5.458712e-01 > Total dipole moment: 0 6.899411e+00 -1.585256e-01 7.846277e-04 6.901232e+00 1.753656e+01 -4.029319e-01 1.994325e-03 1.754119e+01 > Total dipole moment: 1 8.212110e+00 -1.853245e-01 9.416684e-03 8.214206e+00 2.087311e+01 -4.710481e-01 2.393483e-02 2.087843e+01 > Total dipole moment: 2 6.900623e+00 -1.585503e-01 7.925942e-04 6.902444e+00 1.753964e+01 -4.029948e-01 2.014574e-03 1.754427e+01 > Total dipole moment: 3 8.123063e+00 -1.738742e-01 6.166259e-03 8.124926e+00 2.064677e+01 -4.419442e-01 1.567307e-02 2.065151e+01 > Total dipole moment: 4 7.985165e+00 -1.829743e-01 7.545899e-03 7.987265e+00 2.029627e+01 -4.650745e-01 1.917977e-02 2.030161e+01 > Total dipole moment: 5 6.900170e+00 -1.585396e-01 7.887911e-04 6.901992e+00 1.753849e+01 -4.029676e-01 2.004907e-03 1.754312e+01 > Total dipole moment: 6 7.230868e+00 -1.756822e-01 1.584041e-03 7.233002e+00 1.837904e+01 -4.465396e-01 4.026230e-03 1.838446e+01 > Total dipole moment: 7 7.044779e+00 -1.620539e-01 1.681150e-03 7.046643e+00 1.790605e+01 -4.119000e-01 4.273058e-03 1.791078e+01 > Total dipole moment: 8 6.970972e+00 -1.593521e-01 8.933306e-04 6.972793e+00 1.771845e+01 -4.050327e-01 2.270620e-03 1.772307e+01 > Total dipole moment: 9 7.266585e+00 -2.746618e-01 -3.198939e-02 7.271844e+00 1.846982e+01 -6.981209e-01 -8.130894e-02 1.848319e+01 > Total dipole moment: 10 6.917115e+00 -1.606435e-01 6.955297e-04 6.918980e+00 1.758156e+01 -4.083151e-01 1.767861e-03 1.758630e+01 > Total dipole moment: 11 6.901305e+00 -1.594540e-01 7.682562e-04 6.903147e+00 1.754137e+01 -4.052918e-01 1.952713e-03 1.754605e+01 > Total dipole moment: 12 7.061581e+00 5.011012e-02 2.655754e-02 7.061809e+00 1.794875e+01 1.273673e-01 6.750255e-02 1.794933e+01 > Total dipole moment: 13 7.024473e+00 -3.304791e-01 -1.883048e-03 7.032243e+00 1.785443e+01 -8.399943e-01 -4.786232e-03 1.787418e+01 > Total dipole moment: 14 7.136002e+00 -2.126496e-01 9.952298e-03 7.139176e+00 1.813791e+01 -5.405015e-01 2.529622e-02 1.814598e+01 > Total dipole moment: 15 6.899465e+00 -1.585082e-01 7.881358e-04 6.901286e+00 1.753670e+01 -4.028877e-01 2.003242e-03 1.754132e+01 > Total dipole moment: 16 7.960418e+00 -1.918079e-01 2.784829e-05 7.962728e+00 2.023337e+01 -4.875271e-01 7.078331e-05 2.023924e+01 > Total dipole moment: 17 6.982772e+00 -1.411687e-01 6.288639e-03 6.984202e+00 1.774844e+01 -3.588150e-01 1.598413e-02 1.775207e+01 > Total dipole moment: 18 7.075747e+00 -1.510604e-01 3.968904e-03 7.077360e+00 1.798476e+01 -3.839573e-01 1.008795e-02 1.798886e+01 > Total dipole moment: 19 6.899736e+00 -1.585580e-01 7.772840e-04 6.901558e+00 1.753738e+01 -4.030142e-01 1.975659e-03 1.754201e+01 > Total dipole moment: 20 6.899738e+00 -1.585520e-01 7.745913e-04 6.901559e+00 1.753739e+01 -4.029992e-01 1.968815e-03 1.754202e+01 > Total dipole moment: 21 7.009865e+00 -5.090614e-01 -1.537487e-02 7.028341e+00 1.781730e+01 -1.293905e+00 -3.907903e-02 1.786427e+01 > Total dipole moment: 22 6.899513e+00 -1.585344e-01 7.823048e-04 6.901334e+00 1.753682e+01 -4.029543e-01 1.988421e-03 1.754144e+01 > Total dipole moment: 23 6.899509e+00 -1.585470e-01 7.841327e-04 6.901331e+00 1.753681e+01 -4.029864e-01 1.993067e-03 1.754144e+01 > Total dipole moment: 24 6.899518e+00 -1.585504e-01 7.837049e-04 6.901340e+00 1.753683e+01 -4.029950e-01 1.991980e-03 1.754146e+01 > Total dipole moment: 25 6.900418e+00 -1.570756e-01 9.195060e-04 6.902206e+00 1.753912e+01 -3.992464e-01 2.337152e-03 1.754366e+01 > Total dipole moment: 26 7.071324e+00 1.684654e-01 3.310446e-02 7.073408e+00 1.797352e+01 4.281963e-01 8.414317e-02 1.797881e+01 > Total dipole moment: 27 6.903298e+00 -1.586744e-01 7.301916e-04 6.905121e+00 1.754644e+01 -4.033102e-01 1.855962e-03 1.755107e+01 > Total dipole moment: 28 6.900342e+00 -1.586915e-01 7.580452e-04 6.902167e+00 1.753892e+01 -4.033536e-01 1.926759e-03 1.754356e+01 > Total dipole moment: 29 6.901128e+00 -1.589444e-01 6.656002e-04 6.902958e+00 1.754092e+01 -4.039964e-01 1.691787e-03 1.754557e+01 > Total dipole moment: 30 7.062514e+00 -2.135214e-01 -1.825319e-02 7.065765e+00 1.795112e+01 -5.427173e-01 -4.639499e-02 1.795939e+01 > Total dipole moment: 31 6.206371e+00 -1.521792e-01 -5.071327e-03 6.208239e+00 1.577503e+01 -3.868011e-01 -1.289003e-02 1.577977e+01 > Total dipole moment: 32 6.216308e+00 -1.476992e-01 -4.298607e-03 6.218064e+00 1.580028e+01 -3.754141e-01 -1.092597e-02 1.580475e+01 > Total dipole moment: 33 6.297641e+00 -2.563852e-01 -4.011341e-02 6.302985e+00 1.600701e+01 -6.516662e-01 -1.019581e-01 1.602059e+01 > Total dipole moment: 34 6.308516e+00 -2.516002e-01 -3.832551e-02 6.313647e+00 1.603465e+01 -6.395042e-01 -9.741376e-02 1.604769e+01 > Total dipole moment: 35 6.302293e+00 -3.712613e-01 -7.928960e-03 6.313224e+00 1.601883e+01 -9.436522e-01 -2.015341e-02 1.604662e+01 > Total dipole moment: 36 6.159768e+00 -4.741610e-01 -1.217772e-02 6.178003e+00 1.565657e+01 -1.205197e+00 -3.095268e-02 1.570292e+01 > Total dipole moment: 37 6.233380e+00 1.117157e-01 3.013268e-02 6.234453e+00 1.584367e+01 2.839530e-01 7.658966e-02 1.584640e+01 > Total dipole moment: 38 6.230203e+00 1.842714e-01 3.577438e-02 6.233030e+00 1.583560e+01 4.683713e-01 9.092943e-02 1.584279e+01 > Total dipole moment: 39 6.779053e+00 -1.505064e-01 -8.368520e-04 6.780724e+00 1.723064e+01 -3.825492e-01 -2.127066e-03 1.723488e+01 > Total dipole moment: 40 6.897876e+00 -1.683584e-01 -1.833948e-05 6.899931e+00 1.753266e+01 -4.279245e-01 -4.661433e-05 1.753788e+01 > Total dipole moment: 41 6.865953e+00 -1.605859e-01 -1.691625e-03 6.867831e+00 1.745151e+01 -4.081686e-01 -4.299682e-03 1.745629e+01 > Total dipole moment: 42 6.643625e+00 -1.380668e-01 -7.376583e-03 6.645064e+00 1.688641e+01 -3.509310e-01 -1.874941e-02 1.689007e+01 > Total dipole moment: 43 7.492434e+00 -1.694944e-01 2.979698e-03 7.494352e+00 1.904387e+01 -4.308119e-01 7.573638e-03 1.904875e+01 > Total dipole moment: 44 7.323677e+00 -1.683000e-01 1.580789e-03 7.325610e+00 1.861493e+01 -4.277761e-01 4.017966e-03 1.861985e+01 > Total dipole moment: 45 7.321098e+00 -1.559298e-01 -6.914001e-04 7.322758e+00 1.860838e+01 -3.963341e-01 -1.757364e-03 1.861260e+01 > Total dipole moment: 46 6.391137e+00 -1.574001e-01 -5.411653e-03 6.393077e+00 1.624465e+01 -4.000711e-01 -1.375505e-02 1.624959e+01 > Total dipole moment: 47 6.452653e+00 -2.585128e-01 -3.982574e-02 6.457953e+00 1.640101e+01 -6.570741e-01 -1.012269e-01 1.641448e+01 > Total dipole moment: 48 6.308999e+00 -4.945302e-01 -1.408087e-02 6.328367e+00 1.603588e+01 -1.256971e+00 -3.579002e-02 1.608511e+01 > Total dipole moment: 49 6.371363e+00 2.219553e-01 3.852999e-02 6.375344e+00 1.619439e+01 5.641541e-01 9.793347e-02 1.620451e+01 < Electronic dipole moment: 0 1.574583e-01 -1.558789e-02 4.965335e-03 1.583059e-01 4.002192e-01 -3.962048e-02 1.262062e-02 4.023735e-01 < Electronic dipole moment: 1 2.560955e-01 -7.486249e-03 1.673436e-02 2.567508e-01 6.509300e-01 -1.902815e-02 4.253450e-02 6.525957e-01 < Electronic dipole moment: 2 1.707527e-01 -1.818028e-02 5.073728e-03 1.717927e-01 4.340100e-01 -4.620968e-02 1.289613e-02 4.366536e-01 < Electronic dipole moment: 3 2.846166e-01 -8.007989e-03 1.489077e-02 2.851183e-01 7.234233e-01 -2.035428e-02 3.784856e-02 7.246986e-01 < Electronic dipole moment: 4 2.027231e-01 -1.829066e-02 3.397175e-03 2.035749e-01 5.152709e-01 -4.649023e-02 8.634760e-03 5.174360e-01 < Electronic dipole moment: 5 2.286440e-01 -3.115752e-02 -4.898520e-03 2.308091e-01 5.811552e-01 -7.919452e-02 -1.245080e-02 5.866584e-01 < Electronic dipole moment: 6 2.472164e-01 -2.948918e-02 -5.162888e-03 2.490225e-01 6.283615e-01 -7.495403e-02 -1.312276e-02 6.329522e-01 < Electronic dipole moment: 7 -1.516109e-01 -8.020297e-03 1.411354e-02 1.524775e-01 -3.853567e-01 -2.038557e-02 3.587304e-02 3.875593e-01 < Electronic dipole moment: 8 5.775200e-01 -4.948809e-03 1.985210e-02 5.778823e-01 1.467910e+00 -1.257862e-02 5.045900e-02 1.468831e+00 < Electronic dipole moment: 9 -9.298077e-02 -1.015133e-02 1.263831e-02 9.438326e-02 -2.363336e-01 -2.580210e-02 3.212338e-02 2.398984e-01 < Electronic dipole moment: 10 -1.476377e-02 1.173793e-02 1.446205e-02 2.376760e-02 -3.752576e-02 2.983486e-02 3.675888e-02 6.041123e-02 < Electronic dipole moment: 11 5.200025e-01 5.251680e-03 1.395973e-02 5.202164e-01 1.321715e+00 1.334844e-02 3.548211e-02 1.322258e+00 < Electronic dipole moment: 12 4.979395e-01 -6.694420e-03 1.584253e-02 4.982364e-01 1.265636e+00 -1.701552e-02 4.026770e-02 1.266391e+00 < Electronic dipole moment: 13 2.907343e-01 -4.277642e-02 1.470725e-02 2.942321e-01 7.389730e-01 -1.087268e-01 3.738211e-02 7.478636e-01 < Electronic dipole moment: 14 -1.197899e-01 -9.883717e-02 -1.364011e-02 1.558989e-01 -3.044756e-01 -2.512191e-01 -3.466970e-02 3.962555e-01 < Electronic dipole moment: 15 7.122006e-01 6.707514e-02 -1.067530e-02 7.154318e-01 1.810234e+00 1.704880e-01 -2.713391e-02 1.818447e+00 < Electronic dipole moment: 16 2.858839e-01 -2.251401e-02 1.968489e-02 2.874439e-01 7.266445e-01 -5.722492e-02 5.003401e-02 7.306096e-01 < Electronic dipole moment: 17 1.913952e-01 7.429977e-03 1.848427e-02 1.924292e-01 4.864781e-01 1.888512e-02 4.698235e-02 4.891063e-01 < Electronic dipole moment: 18 3.759685e-01 6.669131e-04 1.016194e-02 3.761064e-01 9.556169e-01 1.695124e-03 2.582909e-02 9.559674e-01 < Electronic dipole moment: 19 1.373908e-02 2.860739e-02 1.933577e-02 3.716203e-02 3.492127e-02 7.271274e-02 4.914663e-02 9.445649e-02 < Electronic dipole moment: 20 3.849536e-01 -2.903938e-02 1.581075e-02 3.863709e-01 9.784545e-01 -7.381076e-02 4.018694e-02 9.820572e-01 < Electronic dipole moment: 21 1.477331e-02 -4.402286e-02 9.493142e-03 4.739602e-02 3.755003e-02 -1.118950e-01 2.412917e-02 1.204687e-01 < Electronic dipole moment: 22 6.787354e-02 3.229449e-03 -1.028144e-02 6.872375e-02 1.725174e-01 8.208442e-03 -2.613281e-02 1.746784e-01 < Electronic dipole moment: 23 7.609036e-02 -4.125253e-02 8.520076e-03 8.697187e-02 1.934025e-01 -1.048535e-01 2.165588e-02 2.210605e-01 < Electronic dipole moment: 24 1.221038e-01 1.294233e-04 -9.763686e-03 1.224936e-01 3.103571e-01 3.289613e-04 -2.481682e-02 3.113479e-01 < Electronic dipole moment: 25 1.392858e-01 -2.305857e-02 2.351359e-05 1.411816e-01 3.540293e-01 -5.860906e-02 5.976560e-05 3.588479e-01 < Electronic dipole moment: 26 -2.713890e-01 -2.620298e-02 -3.676728e-03 2.726758e-01 -6.898022e-01 -6.660133e-02 -9.345312e-03 6.930729e-01 < Electronic dipole moment: 27 3.104812e-01 -3.112572e-02 7.915886e-03 3.121379e-01 7.891647e-01 -7.911370e-02 2.012018e-02 7.933755e-01 < Electronic dipole moment: 28 -1.561321e-01 -3.650766e-02 1.883616e-03 1.603545e-01 -3.968482e-01 -9.279324e-02 4.787675e-03 4.075807e-01 < Electronic dipole moment: 29 -1.807851e-01 1.331115e-02 1.367574e-02 1.817896e-01 -4.595100e-01 3.383358e-02 3.476027e-02 4.620632e-01 < Electronic dipole moment: 30 2.232672e-01 3.477015e-02 8.258658e-03 2.261093e-01 5.674888e-01 8.837693e-02 2.099142e-02 5.747127e-01 < Electronic dipole moment: 31 4.293643e-01 -2.661565e-04 5.712814e-03 4.294024e-01 1.091335e+00 -6.765025e-04 1.452053e-02 1.091432e+00 < Electronic dipole moment: 32 2.462147e-01 -2.543153e-02 6.362986e-03 2.476064e-01 6.258155e-01 -6.464050e-02 1.617310e-02 6.293528e-01 < Electronic dipole moment: 33 1.467719e-01 -3.374463e-02 1.482163e-02 1.513287e-01 3.730570e-01 -8.577032e-02 3.767283e-02 3.846392e-01 < Electronic dipole moment: 34 2.067024e-01 8.563457e-03 -2.986171e-03 2.069013e-01 5.253852e-01 2.176614e-02 -7.590090e-03 5.258907e-01 < Electronic dipole moment: 35 1.201058e-01 -3.748935e-03 2.495445e-03 1.201902e-01 3.052784e-01 -9.528845e-03 6.342789e-03 3.054930e-01 < Electronic dipole moment: 36 1.677535e-01 -2.782674e-02 5.177597e-04 1.700465e-01 4.263868e-01 -7.072854e-02 1.316014e-03 4.322152e-01 < Electronic dipole moment: 37 1.731258e-01 -2.435138e-02 -1.192105e-03 1.748341e-01 4.400421e-01 -6.189505e-02 -3.030028e-03 4.443841e-01 < Electronic dipole moment: 38 -4.178926e-01 -1.298293e-01 -2.102071e-02 4.381001e-01 -1.062177e+00 -3.299933e-01 -5.342932e-02 1.113540e+00 < Electronic dipole moment: 39 7.543097e-01 8.978411e-02 -1.553585e-02 7.597932e-01 1.917264e+00 2.282085e-01 -3.948819e-02 1.931202e+00 < Electronic dipole moment: 40 5.445419e-01 -8.089479e-02 3.058485e-02 5.513667e-01 1.384088e+00 -2.056141e-01 7.773894e-02 1.401435e+00 < Electronic dipole moment: 41 -1.829211e-01 5.127357e-02 2.687593e-02 1.918630e-01 -4.649392e-01 1.303245e-01 6.831180e-02 4.876673e-01 < Electronic dipole moment: 42 2.837755e-01 -1.855424e-02 4.926616e-03 2.844241e-01 7.212856e-01 -4.716018e-02 1.252221e-02 7.229342e-01 < Electronic dipole moment: 43 1.034785e-01 -6.272375e-02 -1.693974e-02 1.221844e-01 2.630162e-01 -1.594279e-01 -4.305654e-02 3.105618e-01 < Electronic dipole moment: 44 1.365912e-01 -6.441271e-02 -1.887864e-02 1.521925e-01 3.471803e-01 -1.637208e-01 -4.798473e-02 3.868348e-01 < Electronic dipole moment: 45 -2.824934e-01 -1.296350e-01 -3.687391e-02 3.129976e-01 -7.180268e-01 -3.294995e-01 -9.372416e-02 7.955606e-01 < Electronic dipole moment: 46 4.863872e-01 1.935216e-02 -3.167041e-02 4.878012e-01 1.236273e+00 4.918830e-02 -8.049818e-02 1.239867e+00 < Electronic dipole moment: 47 -7.346868e-02 -1.100364e-02 9.547844e-03 7.489918e-02 -1.867388e-01 -2.796847e-02 2.426820e-02 1.903748e-01 < Electronic dipole moment: 48 3.438375e-01 -8.973042e-02 1.321815e-02 3.555988e-01 8.739480e-01 -2.280720e-01 3.359719e-02 9.038422e-01 < Electronic dipole moment: 49 2.308622e-01 -5.333193e-02 -1.164750e-02 2.372284e-01 5.867933e-01 -1.355563e-01 -2.960500e-02 6.029746e-01 > Electronic dipole moment: 0 6.927167e+00 -1.472479e-01 1.491029e-02 6.928748e+00 1.760710e+01 -3.742668e-01 3.789819e-02 1.761112e+01 > Electronic dipole moment: 1 8.239866e+00 -1.740468e-01 2.354235e-02 8.241737e+00 2.094365e+01 -4.423830e-01 5.983869e-02 2.094841e+01 > Electronic dipole moment: 2 6.928378e+00 -1.472726e-01 1.491826e-02 6.929959e+00 1.761018e+01 -3.743297e-01 3.791844e-02 1.761420e+01 > Electronic dipole moment: 3 8.150819e+00 -1.625965e-01 2.029192e-02 8.152465e+00 2.071732e+01 -4.132791e-01 5.157694e-02 2.072150e+01 > Electronic dipole moment: 4 8.012921e+00 -1.716966e-01 2.167156e-02 8.014790e+00 2.036682e+01 -4.364094e-01 5.508363e-02 2.037157e+01 > Electronic dipole moment: 5 6.927926e+00 -1.472619e-01 1.491446e-02 6.929507e+00 1.760904e+01 -3.743025e-01 3.790877e-02 1.761305e+01 > Electronic dipole moment: 6 7.258624e+00 -1.644045e-01 1.570971e-02 7.260502e+00 1.844958e+01 -4.178746e-01 3.993010e-02 1.845436e+01 > Electronic dipole moment: 7 7.072534e+00 -1.507762e-01 1.580682e-02 7.074159e+00 1.797659e+01 -3.832349e-01 4.017693e-02 1.798072e+01 > Electronic dipole moment: 8 6.998727e+00 -1.480744e-01 1.501900e-02 7.000310e+00 1.778899e+01 -3.763676e-01 3.817449e-02 1.779302e+01 > Electronic dipole moment: 9 7.294340e+00 -2.633841e-01 -1.786373e-02 7.299116e+00 1.854037e+01 -6.694558e-01 -4.540507e-02 1.855251e+01 > Electronic dipole moment: 10 6.944871e+00 -1.493658e-01 1.482119e-02 6.946493e+00 1.765210e+01 -3.796501e-01 3.767173e-02 1.765623e+01 > Electronic dipole moment: 11 6.929060e+00 -1.481763e-01 1.489392e-02 6.930660e+00 1.761192e+01 -3.766267e-01 3.785658e-02 1.761599e+01 > Electronic dipole moment: 12 7.089337e+00 6.138783e-02 4.068321e-02 7.089719e+00 1.801930e+01 1.560323e-01 1.034064e-01 1.802027e+01 > Electronic dipole moment: 13 7.052229e+00 -3.192014e-01 1.224262e-02 7.059460e+00 1.792498e+01 -8.113292e-01 3.111764e-02 1.794336e+01 > Electronic dipole moment: 14 7.163757e+00 -2.013719e-01 2.407796e-02 7.166627e+00 1.820846e+01 -5.118365e-01 6.120009e-02 1.821575e+01 > Electronic dipole moment: 15 6.927221e+00 -1.472305e-01 1.491380e-02 6.928801e+00 1.760724e+01 -3.742226e-01 3.790711e-02 1.761126e+01 > Electronic dipole moment: 16 7.988173e+00 -1.805302e-01 1.415351e-02 7.990225e+00 2.030392e+01 -4.588620e-01 3.597465e-02 2.030913e+01 > Electronic dipole moment: 17 7.010528e+00 -1.298910e-01 2.041430e-02 7.011761e+00 1.781899e+01 -3.301500e-01 5.188800e-02 1.782212e+01 > Electronic dipole moment: 18 7.103502e+00 -1.397827e-01 1.809457e-02 7.104900e+00 1.805531e+01 -3.552923e-01 4.599182e-02 1.805886e+01 > Electronic dipole moment: 19 6.927492e+00 -1.472803e-01 1.490295e-02 6.929073e+00 1.760793e+01 -3.743492e-01 3.787953e-02 1.761195e+01 > Electronic dipole moment: 20 6.927493e+00 -1.472743e-01 1.490026e-02 6.929075e+00 1.760794e+01 -3.743341e-01 3.787268e-02 1.761195e+01 > Electronic dipole moment: 21 7.037620e+00 -4.977837e-01 -1.249204e-03 7.055203e+00 1.788785e+01 -1.265240e+00 -3.175161e-03 1.793254e+01 > Electronic dipole moment: 22 6.927268e+00 -1.472567e-01 1.490797e-02 6.928849e+00 1.760736e+01 -3.742892e-01 3.789229e-02 1.761138e+01 > Electronic dipole moment: 23 6.927265e+00 -1.472693e-01 1.490980e-02 6.928846e+00 1.760735e+01 -3.743213e-01 3.789693e-02 1.761137e+01 > Electronic dipole moment: 24 6.927274e+00 -1.472727e-01 1.490937e-02 6.928855e+00 1.760738e+01 -3.743299e-01 3.789585e-02 1.761140e+01 > Electronic dipole moment: 25 6.928174e+00 -1.457979e-01 1.504517e-02 6.929724e+00 1.760966e+01 -3.705813e-01 3.824102e-02 1.761360e+01 > Electronic dipole moment: 26 7.099080e+00 1.797431e-01 4.723013e-02 7.101512e+00 1.804406e+01 4.568614e-01 1.200470e-01 1.805025e+01 > Electronic dipole moment: 27 6.931054e+00 -1.473967e-01 1.485586e-02 6.932637e+00 1.761698e+01 -3.746451e-01 3.775983e-02 1.762101e+01 > Electronic dipole moment: 28 6.928098e+00 -1.474138e-01 1.488371e-02 6.929682e+00 1.760947e+01 -3.746885e-01 3.783063e-02 1.761350e+01 > Electronic dipole moment: 29 6.928883e+00 -1.476667e-01 1.479127e-02 6.930473e+00 1.761147e+01 -3.753313e-01 3.759565e-02 1.761551e+01 > Electronic dipole moment: 30 7.090270e+00 -2.022437e-01 -4.127523e-03 7.093155e+00 1.802167e+01 -5.140523e-01 -1.049112e-02 1.802900e+01 > Electronic dipole moment: 31 6.234127e+00 -1.409015e-01 9.054339e-03 6.235725e+00 1.584557e+01 -3.581360e-01 2.301384e-02 1.584964e+01 > Electronic dipole moment: 32 6.244064e+00 -1.364215e-01 9.827058e-03 6.245561e+00 1.587083e+01 -3.467490e-01 2.497789e-02 1.587464e+01 > Electronic dipole moment: 33 6.325396e+00 -2.451075e-01 -2.598774e-02 6.330197e+00 1.607756e+01 -6.230011e-01 -6.605427e-02 1.608976e+01 > Electronic dipole moment: 34 6.336271e+00 -2.403225e-01 -2.419985e-02 6.340873e+00 1.610520e+01 -6.108391e-01 -6.150989e-02 1.611690e+01 > Electronic dipole moment: 35 6.330048e+00 -3.599836e-01 6.196705e-03 6.340279e+00 1.608938e+01 -9.149871e-01 1.575046e-02 1.611539e+01 > Electronic dipole moment: 36 6.187524e+00 -4.628833e-01 1.947948e-03 6.204814e+00 1.572712e+01 -1.176532e+00 4.951191e-03 1.577107e+01 > Electronic dipole moment: 37 6.261135e+00 1.229934e-01 4.425835e-02 6.262499e+00 1.591422e+01 3.126181e-01 1.124935e-01 1.591769e+01 > Electronic dipole moment: 38 6.257958e+00 1.955491e-01 4.990005e-02 6.261212e+00 1.590615e+01 4.970364e-01 1.268333e-01 1.591442e+01 > Electronic dipole moment: 39 6.806809e+00 -1.392287e-01 1.328881e-02 6.808245e+00 1.730119e+01 -3.538841e-01 3.377680e-02 1.730484e+01 > Electronic dipole moment: 40 6.925632e+00 -1.570807e-01 1.410733e-02 6.927428e+00 1.760320e+01 -3.992595e-01 3.585725e-02 1.760777e+01 > Electronic dipole moment: 41 6.893708e+00 -1.493082e-01 1.243404e-02 6.895336e+00 1.752206e+01 -3.795036e-01 3.160419e-02 1.752620e+01 > Electronic dipole moment: 42 6.671381e+00 -1.267891e-01 6.749082e-03 6.672589e+00 1.695696e+01 -3.222659e-01 1.715446e-02 1.696003e+01 > Electronic dipole moment: 43 7.520190e+00 -1.582167e-01 1.710536e-02 7.521874e+00 1.911442e+01 -4.021468e-01 4.347751e-02 1.911870e+01 > Electronic dipole moment: 44 7.351432e+00 -1.570223e-01 1.570645e-02 7.353126e+00 1.868548e+01 -3.991110e-01 3.992183e-02 1.868979e+01 > Electronic dipole moment: 45 7.348853e+00 -1.446521e-01 1.343427e-02 7.350289e+00 1.867893e+01 -3.676690e-01 3.414650e-02 1.868258e+01 > Electronic dipole moment: 46 6.418893e+00 -1.461224e-01 8.714012e-03 6.420562e+00 1.631520e+01 -3.714061e-01 2.214881e-02 1.631944e+01 > Electronic dipole moment: 47 6.480409e+00 -2.472351e-01 -2.570007e-02 6.485174e+00 1.647156e+01 -6.284090e-01 -6.532308e-02 1.648367e+01 > Electronic dipole moment: 48 6.336755e+00 -4.832525e-01 4.479215e-05 6.355155e+00 1.610643e+01 -1.228306e+00 1.138503e-04 1.615320e+01 > Electronic dipole moment: 49 6.399119e+00 2.332330e-01 5.265565e-02 6.403584e+00 1.626494e+01 5.928192e-01 1.338373e-01 1.627629e+01 < Transition dipole moment: 0 -> 1 1.815517e-02 2.203871e-02 6.009702e-01 6.016482e-01 4.614584e-02 5.601681e-02 1.527514e+00 1.529237e+00 < Transition dipole moment: 0 -> 2 7.630392e-02 6.010066e-01 -1.890387e-02 6.061258e-01 1.939452e-01 1.527607e+00 -4.804886e-02 1.540619e+00 < Transition dipole moment: 0 -> 3 -4.758729e-03 -9.773441e-03 1.743797e-03 1.100938e-02 -1.209549e-02 -2.484161e-02 4.432292e-03 2.798306e-02 < Transition dipole moment: 0 -> 4 -1.360455e-03 3.714723e-02 -9.544216e-03 3.837785e-02 -3.457932e-03 9.441885e-02 -2.425898e-02 9.754679e-02 < Transition dipole moment: 0 -> 5 7.520136e-01 -6.416871e-02 -6.700464e-03 7.547761e-01 1.911428e+00 -1.631006e-01 -1.703088e-02 1.918450e+00 < Transition dipole moment: 0 -> 6 7.850861e-02 5.806906e-03 8.794676e-03 7.921280e-02 1.995490e-01 1.475969e-02 2.235384e-02 2.013389e-01 < Transition dipole moment: 0 -> 7 -1.422074e-03 -1.831802e-02 3.365059e-02 3.833972e-02 -3.614553e-03 -4.655977e-02 8.553127e-02 9.744986e-02 < Transition dipole moment: 0 -> 8 -1.182333e-03 -2.743151e-03 8.908513e-04 3.117115e-03 -3.005192e-03 -6.972395e-03 2.264319e-03 7.922917e-03 < Transition dipole moment: 0 -> 9 5.750696e-02 1.529860e-01 9.004768e-03 1.636852e-01 1.461681e-01 3.888518e-01 2.288784e-02 4.160465e-01 < Transition dipole moment: 0 -> 10 -3.607730e-02 -4.440481e-02 -1.147223e-01 1.281974e-01 -9.169936e-02 -1.128658e-01 -2.915950e-01 3.258452e-01 < Transition dipole moment: 0 -> 11 1.215983e-01 5.926037e-01 -5.965284e-02 6.078847e-01 3.090720e-01 1.506249e+00 -1.516224e-01 1.545089e+00 < Transition dipole moment: 0 -> 12 -1.171954e-02 -7.575315e-02 -7.312150e-01 7.352219e-01 -2.978810e-02 -1.925453e-01 -1.858564e+00 1.868748e+00 < Transition dipole moment: 0 -> 13 -6.591918e-01 -5.326420e-02 -3.142437e-02 6.620864e-01 -1.675499e+00 -1.353841e-01 -7.987281e-02 1.682856e+00 < Transition dipole moment: 0 -> 14 3.010400e-01 1.269511e-02 -4.544113e-02 3.047149e-01 7.651676e-01 3.226777e-02 -1.154999e-01 7.745082e-01 < Transition dipole moment: 0 -> 15 3.603087e-02 1.738977e-02 2.471646e-02 4.702692e-02 9.158135e-02 4.420041e-02 6.282298e-02 1.195305e-01 < Transition dipole moment: 0 -> 16 -5.753327e-02 3.277030e-02 -9.593870e-03 6.690301e-02 -1.462350e-01 8.329382e-02 -2.438519e-02 1.700505e-01 < Transition dipole moment: 0 -> 17 1.964739e-01 -1.043012e-02 3.514629e-03 1.967819e-01 4.993868e-01 -2.651072e-02 8.933296e-03 5.001698e-01 < Transition dipole moment: 0 -> 18 5.022646e-02 -4.392258e-02 -8.857839e-01 8.882933e-01 1.276630e-01 -1.116401e-01 -2.251439e+00 2.257817e+00 < Transition dipole moment: 0 -> 19 1.373200e-01 1.039844e-02 -4.302411e-02 1.442774e-01 3.490326e-01 2.643021e-02 -1.093564e-01 3.667167e-01 < Transition dipole moment: 0 -> 20 1.832961e-01 -9.577962e-01 6.567231e-02 9.773862e-01 4.658924e-01 -2.434475e+00 1.669224e-01 2.484268e+00 < Transition dipole moment: 0 -> 21 -1.220463e-02 8.078265e-03 4.347115e-03 1.526790e-02 -3.102108e-02 2.053291e-02 1.104927e-02 3.880714e-02 < Transition dipole moment: 0 -> 22 -3.540869e-02 2.430169e-04 7.553107e-03 3.620613e-02 -8.999994e-02 6.176875e-04 1.919809e-02 9.202683e-02 < Transition dipole moment: 0 -> 23 5.459950e-03 -5.902974e-02 8.628059e-01 8.648401e-01 1.387781e-02 -1.500387e-01 2.193034e+00 2.198205e+00 < Transition dipole moment: 0 -> 24 4.291565e-02 8.145543e-01 9.275544e-02 8.209410e-01 1.090807e-01 2.070391e+00 2.357609e-01 2.086624e+00 < Transition dipole moment: 0 -> 25 8.063280e-01 1.994606e-01 2.955855e-03 8.306372e-01 2.049482e+00 5.069783e-01 7.513036e-03 2.111270e+00 < Transition dipole moment: 0 -> 26 -1.920827e-02 7.022485e-02 -1.375903e-01 1.556650e-01 -4.882255e-02 1.784938e-01 -3.497198e-01 3.956610e-01 < Transition dipole moment: 0 -> 27 2.258655e-02 -8.835696e-02 1.343154e-01 1.623506e-01 5.740931e-02 -2.245810e-01 3.413957e-01 4.126542e-01 < Transition dipole moment: 0 -> 28 -9.427611e-02 3.150184e-01 4.240319e-01 5.365889e-01 -2.396260e-01 8.006970e-01 1.077782e+00 1.363873e+00 < Transition dipole moment: 0 -> 29 2.547900e-02 -9.403590e-02 6.765925e-01 6.835710e-01 6.476116e-02 -2.390155e-01 1.719727e+00 1.737464e+00 < Transition dipole moment: 0 -> 30 1.652345e-01 -7.713863e-01 7.885728e-02 7.928163e-01 4.199843e-01 -1.960669e+00 2.004352e-01 2.015139e+00 < Transition dipole moment: 0 -> 31 -9.028510e-03 -4.488627e-02 -2.147409e-01 2.195676e-01 -2.294819e-02 -1.140896e-01 -5.458170e-01 5.580853e-01 < Transition dipole moment: 0 -> 32 7.483745e-02 -1.865242e-02 -1.157276e-02 7.799029e-02 1.902179e-01 -4.740974e-02 -2.941502e-02 1.982316e-01 < Transition dipole moment: 0 -> 33 -6.716011e-03 3.541635e-03 2.310728e-03 7.936463e-03 -1.707040e-02 9.001939e-03 5.873285e-03 2.017248e-02 < Transition dipole moment: 0 -> 34 -1.478447e-03 2.516773e-03 2.347028e-03 3.745463e-03 -3.757838e-03 6.396999e-03 5.965551e-03 9.520018e-03 < Transition dipole moment: 0 -> 35 9.959788e-01 -1.820840e-02 -4.643329e-03 9.961560e-01 2.531526e+00 -4.628114e-02 -1.180217e-02 2.531977e+00 < Transition dipole moment: 0 -> 36 -8.477133e-03 -5.891551e-03 -3.488579e-03 1.089690e-02 -2.154673e-02 -1.497483e-02 -8.867085e-03 2.769715e-02 < Transition dipole moment: 0 -> 37 1.741198e-01 3.040400e-02 6.984072e-03 1.768923e-01 4.425684e-01 7.727928e-02 1.775174e-02 4.496154e-01 < Transition dipole moment: 0 -> 38 -1.373512e-02 2.118551e-02 2.285610e-01 2.299513e-01 -3.491119e-02 5.384820e-02 5.809442e-01 5.844780e-01 < Transition dipole moment: 0 -> 39 6.358629e-03 1.638004e-02 -2.059140e-01 2.066623e-01 1.616203e-02 4.163391e-02 -5.233813e-01 5.252833e-01 < Transition dipole moment: 0 -> 40 1.155912e-02 -5.891991e-02 -2.690628e-02 6.579603e-02 2.938037e-02 -1.497595e-01 -6.838895e-02 1.672369e-01 < Transition dipole moment: 0 -> 41 -3.802774e-02 3.273626e-01 -1.425489e-02 3.298720e-01 -9.665689e-02 8.320728e-01 -3.623231e-02 8.384512e-01 < Transition dipole moment: 0 -> 42 6.199268e-02 5.626801e-03 3.523078e-03 6.234714e-02 1.575697e-01 1.430190e-02 8.954772e-03 1.584706e-01 < Transition dipole moment: 0 -> 43 7.485000e-01 4.794294e-03 3.682501e-03 7.485244e-01 1.902498e+00 1.218588e-02 9.359986e-03 1.902560e+00 < Transition dipole moment: 0 -> 44 5.882969e-02 3.714779e-03 1.107647e-03 5.895726e-02 1.495302e-01 9.442030e-03 2.815359e-03 1.498544e-01 < Transition dipole moment: 0 -> 45 8.883378e-03 -2.125728e-03 -1.490176e-02 1.747843e-02 2.257930e-02 -5.403062e-03 -3.787650e-02 4.442575e-02 < Transition dipole moment: 0 -> 46 7.700391e-03 -1.587311e-03 -5.993106e-02 6.044458e-02 1.957244e-02 -4.034544e-03 -1.523296e-01 1.536348e-01 < Transition dipole moment: 0 -> 47 3.815136e-03 6.937539e-03 2.091996e-02 2.236804e-02 9.697109e-03 1.763347e-02 5.317324e-02 5.685390e-02 < Transition dipole moment: 0 -> 48 1.946680e-02 -6.005745e-02 7.602303e-04 6.313820e-02 4.947968e-02 -1.526509e-01 1.932313e-03 1.604813e-01 < Transition dipole moment: 0 -> 49 9.908558e-02 9.959176e-03 3.078920e-03 9.963241e-02 2.518505e-01 2.531371e-02 7.825836e-03 2.532404e-01 > Transition dipole moment: 0 -> 1 -1.070834e-03 3.758189e-04 6.937170e-03 7.029385e-03 -2.721789e-03 9.552365e-04 1.763253e-02 1.786692e-02 > Transition dipole moment: 0 -> 2 2.880052e-06 1.012854e-05 2.100870e-04 2.103508e-04 7.320363e-06 2.574419e-05 5.339881e-04 5.346584e-04 > Transition dipole moment: 0 -> 3 -3.056715e-02 -4.688776e-03 6.210306e-03 3.154209e-02 -7.769397e-02 -1.191768e-02 1.578503e-02 8.017201e-02 > Transition dipole moment: 0 -> 4 -1.356755e-01 4.648501e-03 1.926541e-03 1.357688e-01 -3.448528e-01 1.181531e-02 4.896779e-03 3.450899e-01 > Transition dipole moment: 0 -> 5 -2.160381e-03 1.946182e-04 2.844367e-04 2.187699e-03 -5.491142e-03 4.946702e-04 7.229660e-04 5.560578e-03 > Transition dipole moment: 0 -> 6 -7.913203e-03 -1.249008e-02 -1.688505e-01 1.694966e-01 -2.011336e-02 -3.174663e-02 -4.291752e-01 4.308176e-01 > Transition dipole moment: 0 -> 7 -4.742821e-02 8.927825e-03 -3.644586e-03 4.839859e-02 -1.205505e-01 2.269227e-02 -9.263616e-03 1.230170e-01 > Transition dipole moment: 0 -> 8 1.399207e-04 2.611493e-03 8.236714e-03 8.641928e-03 3.556430e-04 6.637755e-03 2.093564e-02 2.196560e-02 > Transition dipole moment: 0 -> 9 -1.128841e-02 2.317447e-02 4.644109e-01 4.651258e-01 -2.869229e-02 5.890363e-02 1.180415e+00 1.182232e+00 > Transition dipole moment: 0 -> 10 2.859822e-03 2.086155e-02 2.552190e-02 3.308701e-02 7.268944e-03 5.302479e-02 6.487022e-02 8.409881e-02 > Transition dipole moment: 0 -> 11 1.212778e-02 1.331614e-02 8.230204e-04 1.802998e-02 3.082576e-02 3.384626e-02 2.091910e-03 4.582764e-02 > Transition dipole moment: 0 -> 12 -4.309163e-03 -4.913506e-02 1.576346e-01 1.651711e-01 -1.095280e-02 -1.248889e-01 4.006672e-01 4.198231e-01 > Transition dipole moment: 0 -> 13 6.570598e-02 1.890561e-01 1.027989e-01 2.250047e-01 1.670080e-01 4.805328e-01 2.612889e-01 5.719050e-01 > Transition dipole moment: 0 -> 14 -7.338410e-03 -1.531640e-01 3.470788e-01 3.794427e-01 -1.865238e-02 -3.893041e-01 8.821866e-01 9.644474e-01 > Transition dipole moment: 0 -> 15 6.809420e-04 -1.915569e-03 -3.651828e-04 2.065538e-03 1.730782e-03 -4.868893e-03 -9.282023e-04 5.250075e-03 > Transition dipole moment: 0 -> 16 7.206009e-04 -1.514698e-03 8.328222e-02 8.329911e-02 1.831585e-03 -3.849978e-03 2.116823e-01 2.117253e-01 > Transition dipole moment: 0 -> 17 9.556890e-02 -6.541376e-03 -1.152424e-03 9.579944e-02 2.429120e-01 -1.662652e-02 -2.929170e-03 2.434979e-01 > Transition dipole moment: 0 -> 18 5.539519e-01 -1.624161e-02 1.311361e-04 5.541899e-01 1.408006e+00 -4.128207e-02 3.333147e-04 1.408611e+00 > Transition dipole moment: 0 -> 19 -4.425544e-04 -1.426931e-03 4.420418e-03 4.666056e-03 -1.124861e-03 -3.626897e-03 1.123558e-02 1.185993e-02 > Transition dipole moment: 0 -> 20 -4.623986e-03 4.925929e-03 1.048820e-03 6.837108e-03 -1.175300e-02 1.252047e-02 2.665836e-03 1.737820e-02 > Transition dipole moment: 0 -> 21 -5.486546e-03 1.619625e-02 1.754590e-01 1.762903e-01 -1.394541e-02 4.116677e-02 4.459723e-01 4.480854e-01 > Transition dipole moment: 0 -> 22 -1.896552e-03 1.759646e-03 -2.211321e-04 2.596567e-03 -4.820555e-03 4.472575e-03 -5.620619e-04 6.599817e-03 > Transition dipole moment: 0 -> 23 2.839481e-04 -4.536755e-04 1.489736e-03 1.582960e-03 7.217243e-04 -1.153128e-03 3.786533e-03 4.023484e-03 > Transition dipole moment: 0 -> 24 -8.685858e-04 1.988758e-03 2.627747e-03 3.408028e-03 -2.207725e-03 5.054919e-03 6.679068e-03 8.662344e-03 > Transition dipole moment: 0 -> 25 -3.282250e-03 1.448845e-02 -3.035368e-03 1.516252e-02 -8.342649e-03 3.682598e-02 -7.715138e-03 3.853928e-02 > Transition dipole moment: 0 -> 26 -5.521696e-03 1.921860e-01 -1.478389e-02 1.928329e-01 -1.403475e-02 4.884883e-01 -3.757690e-02 4.901324e-01 > Transition dipole moment: 0 -> 27 6.981320e-02 -5.255601e-03 6.848499e-05 7.001078e-02 1.774475e-01 -1.335841e-02 1.740715e-04 1.779497e-01 > Transition dipole moment: 0 -> 28 -9.921225e-04 -2.020736e-05 3.507665e-03 3.645329e-03 -2.521724e-03 -5.136201e-05 8.915596e-03 9.265505e-03 > Transition dipole moment: 0 -> 29 1.160744e-03 6.414024e-04 3.566945e-03 3.805499e-03 2.950316e-03 1.630283e-03 9.066272e-03 9.672615e-03 > Transition dipole moment: 0 -> 30 4.492327e-02 -1.521151e-02 5.124199e-03 4.770479e-02 1.141836e-01 -3.866380e-02 1.302442e-02 1.212535e-01 > Transition dipole moment: 0 -> 31 -9.321759e-04 6.751682e-03 -2.449069e-02 2.542141e-02 -2.369355e-03 1.716107e-02 -6.224913e-02 6.461478e-02 > Transition dipole moment: 0 -> 32 -1.782270e-02 -2.359528e-02 -7.219303e-03 3.043853e-02 -4.530080e-02 -5.997323e-02 -1.834964e-02 7.736705e-02 > Transition dipole moment: 0 -> 33 1.154141e-03 -1.135139e-02 5.445755e-02 5.564001e-02 2.933535e-03 -2.885236e-02 1.384173e-01 1.414228e-01 > Transition dipole moment: 0 -> 34 2.221513e-02 5.013146e-02 1.512743e-02 5.688158e-02 5.646523e-02 1.274215e-01 3.845011e-02 1.445786e-01 > Transition dipole moment: 0 -> 35 6.244143e-02 1.108171e-02 -8.121001e-03 6.393502e-02 1.587103e-01 2.816690e-02 -2.064153e-02 1.625066e-01 > Transition dipole moment: 0 -> 36 9.711700e-03 -1.088557e-02 3.267362e-02 3.578237e-02 2.468469e-02 -2.766835e-02 8.304808e-02 9.094974e-02 > Transition dipole moment: 0 -> 37 -2.561745e-02 3.762080e-02 2.151469e-02 5.034342e-02 -6.511307e-02 9.562255e-02 5.468490e-02 1.279602e-01 > Transition dipole moment: 0 -> 38 1.964767e-02 -3.136975e-02 1.572238e-02 4.021549e-02 4.993941e-02 -7.973396e-02 3.996230e-02 1.022176e-01 > Transition dipole moment: 0 -> 39 9.722874e-02 -2.838919e-03 3.317794e-03 9.732674e-02 2.471309e-01 -7.215814e-03 8.432993e-03 2.473800e-01 > Transition dipole moment: 0 -> 40 -2.104147e-02 2.859824e-03 2.171480e-02 3.037194e-02 -5.348208e-02 7.268948e-03 5.519354e-02 7.719778e-02 > Transition dipole moment: 0 -> 41 7.910380e-02 -2.063066e-02 -2.586070e-03 8.179072e-02 2.010618e-01 -5.243791e-02 -6.573136e-03 2.078913e-01 > Transition dipole moment: 0 -> 42 2.217253e-01 -1.860865e-02 -2.073122e-03 2.225145e-01 5.635697e-01 -4.729849e-02 -5.269351e-03 5.655756e-01 > Transition dipole moment: 0 -> 43 -4.376443e-02 2.850733e-03 9.483255e-04 4.386743e-02 -1.112381e-01 7.245843e-03 2.410404e-03 1.114999e-01 > Transition dipole moment: 0 -> 44 -1.399959e-03 3.148511e-03 7.325812e-02 7.333911e-02 -3.558340e-03 8.002717e-03 1.862036e-01 1.864095e-01 > Transition dipole moment: 0 -> 45 -9.694960e-03 8.802581e-02 3.099598e-03 8.861232e-02 -2.464213e-02 2.237393e-01 7.878395e-03 2.252301e-01 > Transition dipole moment: 0 -> 46 2.640563e-01 -2.961855e-03 1.769899e-03 2.640789e-01 6.711644e-01 -7.528287e-03 4.498635e-03 6.712217e-01 > Transition dipole moment: 0 -> 47 -6.170930e-02 -4.439059e-03 1.902896e-03 6.189801e-02 -1.568494e-01 -1.128296e-02 4.836680e-03 1.573291e-01 > Transition dipole moment: 0 -> 48 7.192595e-03 -1.677823e-03 -3.438814e-02 3.517233e-02 1.828176e-02 -4.264602e-03 -8.740596e-02 8.939917e-02 > Transition dipole moment: 0 -> 49 1.595773e-02 -3.504790e-02 2.229347e-03 3.857427e-02 4.056051e-02 -8.908289e-02 5.666437e-03 9.804603e-02 < Core kinetic: 3.101616e-03 8.439994e-02 < Core repulsion: 2.670698e+01 7.267398e+02 > Core kinetic: 9.902341e-03 2.694586e-01 > Core repulsion: 2.670201e+01 7.266044e+02 < (inc. core rep.): -4.916068e+00 -1.337741e+02 < Total: -4.912966e+00 -1.336897e+02 < Error: 1.665206e-06 4.531293e-05 > (inc. core rep.): 1.273640e+01 3.465780e+02 > Total: 1.274631e+01 3.468474e+02 > Error: 3.446734e-04 9.379117e-03 < Atom coordinates: 0 C -9.738457e-05 3.779821e-02 -6.478593e-07 -5.153369e-05 2.000195e-02 -3.428324e-07 < Atom coordinates: 1 C 2.822970e+00 -2.835326e-02 3.778438e-03 1.493852e+00 -1.500390e-02 1.999463e-03 < Atom coordinates: 2 H -6.617852e-01 1.968093e+00 1.887606e-03 -3.502016e-01 1.041470e+00 9.988781e-04 < Atom coordinates: 3 H -6.959589e-01 -9.839366e-01 -1.739068e+00 -3.682856e-01 -5.206768e-01 -9.202750e-01 < Atom coordinates: 4 H -6.995663e-01 -9.845205e-01 1.704308e+00 -3.701945e-01 -5.209858e-01 9.018809e-01 < Atom coordinates: 5 H 3.499950e+00 9.830094e-01 -1.702618e+00 1.852094e+00 5.201861e-01 -9.009868e-01 < Atom coordinates: 6 H 3.458553e+00 9.905708e-01 1.720202e+00 1.830187e+00 5.241875e-01 9.102915e-01 < Atom coordinates: 7 H 3.515269e+00 -1.966180e+00 1.703653e-06 1.860200e+00 -1.040458e+00 9.015344e-07 > Atom coordinates: 0 C -1.134283e-04 3.779074e-02 -2.317123e-06 -6.002365e-05 1.999800e-02 -1.226169e-06 > Atom coordinates: 1 C 2.822995e+00 -2.834941e-02 3.779404e-03 1.493865e+00 -1.500186e-02 1.999974e-03 > Atom coordinates: 2 H -6.620592e-01 1.968592e+00 1.893275e-03 -3.503466e-01 1.041734e+00 1.001878e-03 > Atom coordinates: 3 H -6.962228e-01 -9.841447e-01 -1.739505e+00 -3.684252e-01 -5.207869e-01 -9.205066e-01 > Atom coordinates: 4 H -6.998327e-01 -9.847296e-01 1.704750e+00 -3.703355e-01 -5.210964e-01 9.021149e-01 > Atom coordinates: 5 H 3.500183e+00 9.833048e-01 -1.703177e+00 1.852217e+00 5.203425e-01 -9.012826e-01 > Atom coordinates: 6 H 3.458777e+00 9.908696e-01 1.720762e+00 1.830306e+00 5.243456e-01 9.105881e-01 > Atom coordinates: 7 H 3.515513e+00 -1.966813e+00 -1.539953e-06 1.860329e+00 -1.040793e+00 -8.149080e-07 < Center of Mass: 1.409688e+00 4.008515e-03 9.965585e-04 7.459748e-01 2.121215e-03 5.273560e-04 > Center of Mass: 1.409688e+00 4.008515e-03 9.965586e-04 7.459748e-01 2.121215e-03 5.273561e-04 < Atom momenta: 0 C -2.475491e-02 9.378526e-04 -1.642053e-04 -2.062670e+00 7.814534e-02 -1.368219e-02 < Atom momenta: 1 C 2.475856e-02 -1.874034e-03 -2.578353e-04 2.062974e+00 -1.561514e-01 -2.148379e-02 < Atom momenta: 2 H -8.120608e-03 1.489906e-02 -4.522951e-05 -6.766390e-01 1.241444e+00 -3.768690e-03 < Atom momenta: 3 H -7.474739e-03 -7.121581e-03 -1.107497e-02 -6.228229e-01 -5.933964e-01 -9.228071e-01 < Atom momenta: 4 H -7.834776e-03 -7.482630e-03 1.131422e-02 -6.528224e-01 -6.234803e-01 9.427422e-01 < Atom momenta: 5 H 7.813385e-03 7.496854e-03 -1.154808e-02 6.510401e-01 6.246655e-01 -9.622288e-01 < Atom momenta: 6 H 7.549199e-03 7.549588e-03 1.173974e-02 6.290271e-01 6.290595e-01 9.781987e-01 < Atom momenta: 7 H 8.063893e-03 -1.440511e-02 3.636040e-05 6.719133e-01 -1.200287e+00 3.029683e-03 > Atom momenta: 0 C -2.883317e-02 -9.611426e-04 -5.884575e-04 -2.402486e+00 -8.008595e-02 -4.903245e-02 > Atom momenta: 1 C 3.104059e-02 -8.954208e-04 -1.221007e-05 2.586416e+00 -7.460976e-02 -1.017388e-03 > Atom momenta: 2 H -1.396048e-02 2.553168e-02 7.567750e-05 -1.163238e+00 2.127394e+00 6.305728e-03 > Atom momenta: 3 H -1.309942e-02 -1.155482e-02 -2.040302e-02 -1.091492e+00 -9.627901e-01 -1.700055e+00 > Atom momenta: 4 H -1.351348e-02 -1.193804e-02 2.073634e-02 -1.125993e+00 -9.947212e-01 1.727828e+00 > Atom momenta: 5 H 1.277605e-02 1.379143e-02 -2.345982e-02 1.064548e+00 1.149153e+00 -1.954759e+00 > Atom momenta: 6 H 1.233001e-02 1.391722e-02 2.368430e-02 1.027382e+00 1.159634e+00 1.973464e+00 > Atom momenta: 7 H 1.325989e-02 -2.789091e-02 -3.280836e-05 1.104863e+00 -2.323974e+00 -2.733714e-03 < Energy of MO: 0 occ -1.389972e+00 -3.782336e+01 < Energy of MO: 1 occ -9.523937e-01 -2.591616e+01 < Energy of MO: 2 occ -6.903259e-01 -1.878487e+01 < Energy of MO: 3 occ -6.834188e-01 -1.859692e+01 < Energy of MO: 4 occ -5.644691e-01 -1.536011e+01 < Energy of MO: 5 occ -4.971851e-01 -1.352920e+01 < Energy of MO: 6 occ -4.888565e-01 -1.330257e+01 < Energy of MO: 7 unocc 1.396338e-01 3.799661e+00 < Energy of MO: 8 unocc 1.644708e-01 4.475515e+00 < Energy of MO: 9 unocc 2.510760e-01 6.832180e+00 < Energy of MO: 10 unocc 2.562768e-01 6.973702e+00 < Energy of MO: 11 unocc 2.615559e-01 7.117355e+00 < Energy of MO: 12 unocc 2.634749e-01 7.169574e+00 < Energy of MO: 13 unocc 3.419495e-01 9.304994e+00 > Energy of MO: 0 occ -3.401792e+00 -9.256822e+01 > Energy of MO: 1 occ -2.915958e+00 -7.934790e+01 > Energy of MO: 2 occ -2.786223e+00 -7.581759e+01 > Energy of MO: 3 occ -2.781789e+00 -7.569693e+01 > Energy of MO: 4 occ -2.559374e+00 -6.964466e+01 > Energy of MO: 5 occ -2.293788e+00 -6.241764e+01 > Energy of MO: 6 occ -2.287088e+00 -6.223533e+01 > Energy of MO: 7 unocc -2.088078e+00 -5.681996e+01 > Energy of MO: 8 unocc -1.993681e+00 -5.425125e+01 > Energy of MO: 9 unocc -1.992852e+00 -5.422871e+01 > Energy of MO: 10 unocc -1.818192e+00 -4.947592e+01 > Energy of MO: 11 unocc -1.662327e+00 -4.523459e+01 > Energy of MO: 12 unocc -1.642945e+00 -4.470716e+01 > Energy of MO: 13 unocc -1.632809e+00 -4.443136e+01 < Electronic energy(SCF): -5.352686e+00 -1.456552e+02 > Electronic energy(SCF): 1.256560e+01 3.419301e+02 < Core repulsion energy: 2.668799e+01 7.262230e+02 > Core repulsion energy: 2.666814e+01 7.256829e+02 < Total Dipole moment(SCF): 1.297564e-01 -2.687039e-02 -9.150100e-03 1.328250e-01 3.298080e-01 -6.829773e-02 -2.325724e-02 3.376075e-01 > Total Dipole moment(SCF): 6.903681e+00 -1.583681e-01 8.569782e-04 6.905497e+00 1.754741e+01 -4.025317e-01 2.178222e-03 1.755203e+01 < Electronic Dipole moment(SCF): 1.574438e-01 -1.565149e-02 4.941698e-03 1.582970e-01 4.001823e-01 -3.978213e-02 1.256054e-02 4.023509e-01 > Electronic Dipole moment(SCF): 6.931643e+00 -1.472639e-01 1.492651e-02 6.933223e+00 1.761848e+01 -3.743076e-01 3.793942e-02 1.762250e+01 < Core Dipole moment: -2.768737e-02 -1.121890e-02 -1.409180e-02 3.303078e-02 -7.037428e-02 -2.851560e-02 -3.581778e-02 8.395590e-02 > Core Dipole moment: -2.796205e-02 -1.110418e-02 -1.406953e-02 3.321341e-02 -7.107245e-02 -2.822402e-02 -3.576120e-02 8.442009e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -5.135922e-02 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -5.244731e-02 < Mulliken charge(SCF): 0 2 H 1.000000e+00 2.317698e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 1.211104e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 1.477719e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 1.569804e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 1.590416e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 2.213913e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -5.389510e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.795798e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Excitation energies: 1 4.273335e-01 1.162843e+01 9.852198e-01 (6 -> 7) < Excitation energies: 2 4.351319e-01 1.184064e+01 9.850780e-01 (5 -> 7) < Excitation energies: 3 4.498897e-01 1.224222e+01 9.815612e-01 (6 -> 8) < Excitation energies: 4 4.564788e-01 1.242152e+01 9.781932e-01 (5 -> 8) < Excitation energies: 5 4.983715e-01 1.356149e+01 9.919635e-01 (4 -> 7) < Excitation energies: 6 5.088372e-01 1.384628e+01 9.555656e-01 (4 -> 8) < Excitation energies: 7 5.164844e-01 1.405437e+01 6.829758e-01 (6 -> 12) < Excitation energies: 8 5.205672e-01 1.416547e+01 -7.053045e-01 (6 -> 11) < Excitation energies: 9 5.347547e-01 1.455153e+01 -6.417211e-01 (6 -> 9) < Excitation energies: 10 5.370793e-01 1.461479e+01 6.648304e-01 (6 -> 12) < Excitation energies: 11 5.395974e-01 1.468331e+01 -6.380660e-01 (6 -> 10) < Excitation energies: 12 5.465965e-01 1.487377e+01 6.351011e-01 (6 -> 11) < Excitation energies: 13 5.728751e-01 1.558885e+01 6.412559e-01 (5 -> 11) < Excitation energies: 14 5.748375e-01 1.564225e+01 8.587189e-01 (4 -> 9) < Excitation energies: 15 5.788609e-01 1.575173e+01 8.768924e-01 (4 -> 10) < Excitation energies: 16 5.848129e-01 1.591369e+01 -6.537273e-01 (4 -> 11) < Excitation energies: 17 5.853266e-01 1.592768e+01 6.652728e-01 (4 -> 12) < Excitation energies: 18 6.010523e-01 1.635560e+01 7.896095e-01 (6 -> 13) < Excitation energies: 19 6.053981e-01 1.647385e+01 6.418661e-01 (5 -> 12) < Excitation energies: 20 6.145611e-01 1.672319e+01 7.679799e-01 (5 -> 13) < Excitation energies: 21 6.194093e-01 1.685512e+01 9.856073e-01 (3 -> 7) < Excitation energies: 22 6.262143e-01 1.704029e+01 9.845307e-01 (2 -> 7) < Excitation energies: 23 6.529606e-01 1.776810e+01 9.478626e-01 (3 -> 8) < Excitation energies: 24 6.589145e-01 1.793012e+01 9.457293e-01 (2 -> 8) < Excitation energies: 25 7.062318e-01 1.921770e+01 6.942930e-01 (4 -> 13) < Excitation energies: 26 7.236361e-01 1.969130e+01 -6.753766e-01 (2 -> 9) < Excitation energies: 27 7.276675e-01 1.980100e+01 -6.960133e-01 (3 -> 11) < Excitation energies: 28 7.365799e-01 2.004352e+01 5.847463e-01 (3 -> 9) < Excitation energies: 29 7.373553e-01 2.006462e+01 7.343226e-01 (3 -> 12) < Excitation energies: 30 7.383063e-01 2.009050e+01 5.940895e-01 (3 -> 10) < Excitation energies: 31 7.398419e-01 2.013228e+01 6.689381e-01 (3 -> 11) < Excitation energies: 32 7.842695e-01 2.134123e+01 6.271103e-01 (2 -> 11) < Excitation energies: 33 7.863333e-01 2.139739e+01 9.786656e-01 (3 -> 13) < Excitation energies: 34 7.950298e-01 2.163403e+01 9.406664e-01 (2 -> 13) < Excitation energies: 35 8.240182e-01 2.242286e+01 5.769341e-01 (4 -> 13) < Excitation energies: 36 9.076065e-01 2.469743e+01 9.126997e-01 (1 -> 7) < Excitation energies: 37 9.609186e-01 2.614814e+01 8.894369e-01 (1 -> 8) < Excitation energies: 38 1.003061e+00 2.729491e+01 9.951708e-01 (1 -> 9) < Excitation energies: 39 1.008249e+00 2.743606e+01 9.949410e-01 (1 -> 10) < Excitation energies: 40 1.013976e+00 2.759191e+01 9.871539e-01 (1 -> 11) < Excitation energies: 41 1.016154e+00 2.765118e+01 9.865296e-01 (1 -> 12) < Excitation energies: 42 1.087764e+00 2.959981e+01 9.742502e-01 (1 -> 13) < Excitation energies: 43 1.351469e+00 3.677563e+01 9.745632e-01 (0 -> 7) < Excitation energies: 44 1.357459e+00 3.693862e+01 9.931852e-01 (0 -> 8) < Excitation energies: 45 1.436260e+00 3.908292e+01 9.107538e-01 (0 -> 9) < Excitation energies: 46 1.444023e+00 3.929419e+01 8.973603e-01 (0 -> 10) < Excitation energies: 47 1.446781e+00 3.936924e+01 8.737628e-01 (0 -> 12) < Excitation energies: 48 1.451215e+00 3.948988e+01 8.898234e-01 (0 -> 11) < Excitation energies: 49 1.551715e+00 4.222464e+01 9.840205e-01 (0 -> 13) > Excitation energies: 1 1.401298e-01 3.813156e+00 9.665402e-01 (6 -> 7) > Excitation energies: 2 1.477181e-01 4.019646e+00 2.930867e-02 (6 -> 7) > Excitation energies: 3 2.651542e-01 7.215272e+00 9.965078e-01 (6 -> 9) > Excitation energies: 4 2.676607e-01 7.283478e+00 9.376267e-01 (6 -> 8) > Excitation energies: 5 2.727541e-01 7.422076e+00 1.916011e-02 (6 -> 8) > Excitation energies: 6 2.755265e-01 7.497519e+00 9.609959e-01 (6 -> 10) > Excitation energies: 7 2.762624e-01 7.517543e+00 3.417793e-01 (6 -> 8) > Excitation energies: 8 2.842494e-01 7.734882e+00 2.249265e-01 (5 -> 7) > Excitation energies: 9 4.178124e-01 1.136934e+01 9.797264e-01 (6 -> 11) > Excitation energies: 10 4.269418e-01 1.161777e+01 -1.058155e-01 (5 -> 7) > Excitation energies: 11 4.422544e-01 1.203445e+01 5.210890e-02 (6 -> 12) > Excitation energies: 12 4.458867e-01 1.213329e+01 7.588659e-01 (6 -> 13) > Excitation energies: 13 4.534242e-01 1.233840e+01 7.128347e-01 (6 -> 12) > Excitation energies: 14 4.537892e-01 1.234833e+01 7.511013e-01 (5 -> 12) > Excitation energies: 15 5.479722e-01 1.491120e+01 1.054598e-02 (5 -> 13) > Excitation energies: 16 5.481345e-01 1.491562e+01 9.677319e-01 (4 -> 8) > Excitation energies: 17 5.875409e-01 1.598793e+01 4.263089e-01 (5 -> 13) > Excitation energies: 18 6.212678e-01 1.690569e+01 -6.285547e-01 (4 -> 10) > Excitation energies: 19 6.927376e-01 1.885050e+01 1.510569e-02 (6 -> 11) > Excitation energies: 20 6.971571e-01 1.897076e+01 1.515283e-02 (5 -> 11) > Excitation energies: 21 7.856870e-01 2.137980e+01 9.832694e-01 (4 -> 12) > Excitation energies: 22 7.874893e-01 2.142884e+01 8.904790e-03 (4 -> 11) > Excitation energies: 23 7.882865e-01 2.145054e+01 7.759635e-03 (6 -> 9) > Excitation energies: 24 7.919177e-01 2.154935e+01 9.467385e-03 (4 -> 12) > Excitation energies: 25 7.927027e-01 2.157071e+01 9.499790e-02 (4 -> 13) > Excitation energies: 26 7.936702e-01 2.159704e+01 9.629019e-01 (4 -> 13) > Excitation energies: 27 8.112906e-01 2.207652e+01 -5.969078e-02 (4 -> 10) > Excitation energies: 28 9.127634e-01 2.483775e+01 2.445014e-02 (4 -> 8) > Excitation energies: 29 9.130459e-01 2.484544e+01 5.312160e-02 (4 -> 11) > Excitation energies: 30 9.255129e-01 2.518469e+01 7.049391e-01 (4 -> 11) > Excitation energies: 31 9.601279e-01 2.612662e+01 9.987226e-01 (3 -> 10) > Excitation energies: 32 9.650848e-01 2.626151e+01 9.926154e-01 (2 -> 10) > Excitation energies: 33 1.115765e+00 3.036176e+01 9.987809e-01 (3 -> 11) > Excitation energies: 34 1.119770e+00 3.047073e+01 9.844668e-01 (2 -> 11) > Excitation energies: 35 1.128536e+00 3.070927e+01 8.345158e-01 (3 -> 12) > Excitation energies: 36 1.139213e+00 3.099981e+01 9.564035e-01 (2 -> 12) > Excitation energies: 37 1.144073e+00 3.113205e+01 7.591350e-01 (3 -> 13) > Excitation energies: 38 1.146687e+00 3.120319e+01 7.315856e-01 (2 -> 13) > Excitation energies: 39 1.181855e+00 3.216018e+01 3.893227e-01 (1 -> 10) > Excitation energies: 40 1.213674e+00 3.302602e+01 1.549221e-01 (4 -> 12) > Excitation energies: 41 1.221700e+00 3.324440e+01 -2.786352e-01 (1 -> 11) > Excitation energies: 42 1.235870e+00 3.362999e+01 -5.431475e-01 (1 -> 11) > Excitation energies: 43 1.306703e+00 3.555748e+01 9.974431e-01 (0 -> 7) > Excitation energies: 44 1.403658e+00 3.819579e+01 9.992188e-01 (0 -> 8) > Excitation energies: 45 1.404260e+00 3.821216e+01 9.991723e-01 (0 -> 9) > Excitation energies: 46 1.600478e+00 4.355156e+01 9.744169e-01 (0 -> 10) > Excitation energies: 47 1.718853e+00 4.677274e+01 9.911691e-01 (0 -> 11) > Excitation energies: 48 1.733070e+00 4.715960e+01 9.955412e-01 (0 -> 12) > Excitation energies: 49 1.743159e+00 4.743415e+01 9.950831e-01 (0 -> 13) < Total dipole moment: 0 1.297564e-01 -2.687039e-02 -9.150100e-03 1.328250e-01 3.298080e-01 -6.829773e-02 -2.325724e-02 3.376075e-01 < Total dipole moment: 1 2.282616e-01 -1.875678e-02 2.614625e-03 2.290459e-01 5.801834e-01 -4.767498e-02 6.645715e-03 5.821768e-01 < Total dipole moment: 2 1.429017e-01 -2.950877e-02 -9.031708e-03 1.461958e-01 3.632199e-01 -7.500382e-02 -2.295632e-02 3.715928e-01 < Total dipole moment: 3 2.570425e-01 -1.926482e-02 7.697383e-04 2.577646e-01 6.533371e-01 -4.896631e-02 1.956480e-03 6.551724e-01 < Total dipole moment: 4 1.751488e-01 -2.958927e-02 -1.071020e-02 1.779532e-01 4.451839e-01 -7.520843e-02 -2.722263e-02 4.523119e-01 < Total dipole moment: 5 2.008769e-01 -4.245428e-02 -1.901837e-02 2.061931e-01 5.105782e-01 -1.079080e-01 -4.833988e-02 5.240907e-01 < Total dipole moment: 6 2.198318e-01 -4.073216e-02 -1.928486e-02 2.244037e-01 5.587569e-01 -1.035308e-01 -4.901723e-02 5.703775e-01 < Total dipole moment: 7 -1.745969e-01 -2.014089e-02 -5.791964e-05 1.757548e-01 -4.437813e-01 -5.119306e-02 -1.472171e-04 4.467243e-01 < Total dipole moment: 8 5.444142e-01 -1.516574e-02 5.868742e-03 5.446571e-01 1.383763e+00 -3.854748e-02 1.491686e-02 1.384380e+00 < Total dipole moment: 9 -1.163139e-01 -2.175023e-02 -1.558208e-03 1.183403e-01 -2.956406e-01 -5.528359e-02 -3.960569e-03 3.007912e-01 < Total dipole moment: 10 -3.678137e-02 1.310134e-04 2.397592e-04 3.678238e-02 -9.348893e-02 3.330029e-04 6.094072e-04 9.349151e-02 < Total dipole moment: 11 4.871616e-01 -5.727904e-03 -1.329350e-04 4.871953e-01 1.238242e+00 -1.455888e-02 -3.378872e-04 1.238327e+00 < Total dipole moment: 12 4.651304e-01 -1.783898e-02 1.759407e-03 4.654757e-01 1.182244e+00 -4.534217e-02 4.471968e-03 1.183121e+00 < Total dipole moment: 13 2.687262e-01 -5.353119e-02 1.109382e-03 2.740083e-01 6.830339e-01 -1.360627e-01 2.819768e-03 6.964598e-01 < Total dipole moment: 14 -1.557694e-01 -1.111183e-01 -2.815797e-02 1.934018e-01 -3.959264e-01 -2.824345e-01 -7.157043e-02 4.915783e-01 < Total dipole moment: 15 6.862653e-01 5.637647e-02 -2.497160e-02 6.890297e-01 1.744313e+00 1.432947e-01 -6.347150e-02 1.751339e+00 < Total dipole moment: 16 2.602377e-01 -3.398975e-02 5.634998e-03 2.625085e-01 6.614585e-01 -8.639333e-02 1.432274e-02 6.672303e-01 < Total dipole moment: 17 1.627794e-01 -3.599020e-03 4.384186e-03 1.628782e-01 4.137440e-01 -9.147797e-03 1.114349e-02 4.139951e-01 < Total dipole moment: 18 3.456819e-01 -1.102616e-02 -3.941168e-03 3.458802e-01 8.786361e-01 -2.802570e-02 -1.001745e-02 8.791400e-01 < Total dipole moment: 19 -1.059354e-02 1.711271e-02 5.116797e-03 2.076655e-02 -2.692611e-02 4.349618e-02 1.300560e-02 5.278332e-02 < Total dipole moment: 20 3.561519e-01 -4.009634e-02 1.759739e-03 3.584062e-01 9.052480e-01 -1.019148e-01 4.472812e-03 9.109778e-01 < Total dipole moment: 21 -1.295690e-02 -5.532260e-02 -4.632116e-03 5.700814e-02 -3.293316e-02 -1.406160e-01 -1.177367e-02 1.449003e-01 < Total dipole moment: 22 4.017229e-02 -8.080996e-03 -2.440718e-02 4.769513e-02 1.021078e-01 -2.053985e-02 -6.203687e-02 1.212290e-01 < Total dipole moment: 23 4.859863e-02 -5.254416e-02 -5.595179e-03 7.179152e-02 1.235254e-01 -1.335540e-01 -1.422153e-02 1.824759e-01 < Total dipole moment: 24 9.454666e-02 -1.118995e-02 -2.387492e-02 9.815446e-02 2.403137e-01 -2.844203e-02 -6.068401e-02 2.494838e-01 < Total dipole moment: 25 1.134034e-01 -3.406363e-02 -1.415159e-02 1.192515e-01 2.882428e-01 -8.658112e-02 -3.596977e-02 3.031072e-01 < Total dipole moment: 26 -2.956260e-01 -3.754121e-02 -1.782632e-02 2.985329e-01 -7.514066e-01 -9.542027e-02 -4.530999e-02 7.587950e-01 < Total dipole moment: 27 2.761315e-01 -4.181194e-02 -6.038780e-03 2.793445e-01 7.018565e-01 -1.062754e-01 -1.534905e-02 7.100230e-01 < Total dipole moment: 28 -1.713971e-01 -4.975732e-02 -1.227076e-02 1.788947e-01 -4.356480e-01 -1.264705e-01 -3.118918e-02 4.547051e-01 < Total dipole moment: 29 -2.025318e-01 1.128002e-03 -5.368651e-04 2.025357e-01 -5.147846e-01 2.867096e-03 -1.364575e-03 5.147944e-01 < Total dipole moment: 30 1.813718e-01 2.454492e-02 -5.865571e-03 1.831191e-01 4.610013e-01 6.238698e-02 -1.490880e-02 4.654424e-01 < Total dipole moment: 31 3.994686e-01 -1.058847e-02 -8.478028e-03 3.996989e-01 1.015348e+00 -2.691322e-02 -2.154900e-02 1.015933e+00 < Total dipole moment: 32 2.160322e-01 -3.700964e-02 -7.666102e-03 2.193135e-01 5.490993e-01 -9.406915e-02 -1.948529e-02 5.574394e-01 < Total dipole moment: 33 1.187035e-01 -4.514656e-02 7.329793e-04 1.270010e-01 3.017142e-01 -1.147511e-01 1.863048e-03 3.228045e-01 < Total dipole moment: 34 1.787829e-01 -2.593294e-03 -1.716683e-02 1.796240e-01 4.544210e-01 -6.591496e-03 -4.363375e-02 4.565587e-01 < Total dipole moment: 35 9.479750e-02 -1.502918e-02 -1.167815e-02 9.668930e-02 2.409512e-01 -3.820037e-02 -2.968291e-02 2.457597e-01 < Total dipole moment: 36 1.396545e-01 -3.911044e-02 -1.357114e-02 1.456612e-01 3.549664e-01 -9.940884e-02 -3.449441e-02 3.702339e-01 < Total dipole moment: 37 1.457538e-01 -3.556055e-02 -1.529870e-02 1.508071e-01 3.704694e-01 -9.038593e-02 -3.888541e-02 3.833135e-01 < Total dipole moment: 38 -4.468080e-01 -1.416356e-01 -3.517441e-02 4.700375e-01 -1.135673e+00 -3.600019e-01 -8.940446e-02 1.194717e+00 < Total dipole moment: 39 7.277068e-01 7.909159e-02 -2.974863e-02 7.325965e-01 1.849646e+00 2.010308e-01 -7.561349e-02 1.862075e+00 < Total dipole moment: 40 5.091599e-01 -9.041768e-02 1.678592e-02 5.173982e-01 1.294156e+00 -2.298189e-01 4.266557e-02 1.315095e+00 < Total dipole moment: 41 -2.030936e-01 3.831358e-02 1.263268e-02 2.070617e-01 -5.162126e-01 9.738343e-02 3.210907e-02 5.262984e-01 < Total dipole moment: 42 2.559767e-01 -2.982233e-02 -9.180824e-03 2.578716e-01 6.506281e-01 -7.580083e-02 -2.333533e-02 6.554443e-01 < Total dipole moment: 43 7.586388e-02 -7.392975e-02 -3.101559e-02 1.103762e-01 1.928268e-01 -1.879107e-01 -7.883379e-02 2.805483e-01 < Total dipole moment: 44 1.090084e-01 -7.562738e-02 -3.295390e-02 1.367051e-01 2.770717e-01 -1.922257e-01 -8.376049e-02 3.474698e-01 < Total dipole moment: 45 -3.067670e-01 -1.404350e-01 -5.099106e-02 3.412156e-01 -7.797241e-01 -3.569503e-01 -1.296064e-01 8.672836e-01 < Total dipole moment: 46 4.569392e-01 7.753133e-03 -4.596300e-02 4.593105e-01 1.161424e+00 1.970650e-02 -1.168263e-01 1.167451e+00 < Total dipole moment: 47 -1.035746e-01 -2.225149e-02 -4.518013e-03 1.060342e-01 -2.632605e-01 -5.655766e-02 -1.148365e-02 2.695120e-01 < Total dipole moment: 48 3.172147e-01 -1.008845e-01 -6.153801e-04 3.328712e-01 8.062796e-01 -2.564228e-01 -1.564140e-03 8.460744e-01 < Total dipole moment: 49 2.032719e-01 -6.454911e-02 -2.573057e-02 2.148212e-01 5.166658e-01 -1.640675e-01 -6.540060e-02 5.460210e-01 > Total dipole moment: 0 6.903681e+00 -1.583681e-01 8.569782e-04 6.905497e+00 1.754741e+01 -4.025317e-01 2.178222e-03 1.755203e+01 > Total dipole moment: 1 8.215257e+00 -1.851243e-01 9.482529e-03 8.217348e+00 2.088110e+01 -4.705392e-01 2.410219e-02 2.088642e+01 > Total dipole moment: 2 6.904887e+00 -1.583927e-01 8.649099e-04 6.906703e+00 1.755047e+01 -4.025942e-01 2.198382e-03 1.755509e+01 > Total dipole moment: 3 8.127281e+00 -1.737469e-01 6.236231e-03 8.129141e+00 2.065749e+01 -4.416207e-01 1.585092e-02 2.066222e+01 > Total dipole moment: 4 7.989887e+00 -1.828180e-01 7.617061e-03 7.991982e+00 2.030827e+01 -4.646772e-01 1.936064e-02 2.031360e+01 > Total dipole moment: 5 6.904441e+00 -1.583822e-01 8.611460e-04 6.906257e+00 1.754934e+01 -4.025675e-01 2.188815e-03 1.755396e+01 > Total dipole moment: 6 7.232825e+00 -1.755290e-01 1.620670e-03 7.234954e+00 1.838401e+01 -4.461502e-01 4.119333e-03 1.838942e+01 > Total dipole moment: 7 7.048515e+00 -1.618837e-01 1.749923e-03 7.050374e+00 1.791554e+01 -4.114674e-01 4.447860e-03 1.792027e+01 > Total dipole moment: 8 6.975307e+00 -1.591942e-01 9.656609e-04 6.977124e+00 1.772947e+01 -4.046313e-01 2.454466e-03 1.773408e+01 > Total dipole moment: 9 7.268995e+00 -2.755841e-01 -3.265692e-02 7.274291e+00 1.847595e+01 -7.004650e-01 -8.300564e-02 1.848941e+01 > Total dipole moment: 10 6.921416e+00 -1.605199e-01 7.698218e-04 6.923278e+00 1.759249e+01 -4.080010e-01 1.956692e-03 1.759722e+01 > Total dipole moment: 11 6.905583e+00 -1.593405e-01 8.423834e-04 6.907421e+00 1.755224e+01 -4.050034e-01 2.141126e-03 1.755692e+01 > Total dipole moment: 12 7.064123e+00 5.165461e-02 2.657857e-02 7.064362e+00 1.795521e+01 1.312930e-01 6.755600e-02 1.795582e+01 > Total dipole moment: 13 7.027237e+00 -3.307290e-01 -1.362263e-03 7.035016e+00 1.786146e+01 -8.406294e-01 -3.462528e-03 1.788123e+01 > Total dipole moment: 14 7.137633e+00 -2.118219e-01 1.053250e-02 7.140783e+00 1.814206e+01 -5.383977e-01 2.677094e-02 1.815006e+01 > Total dipole moment: 15 6.903735e+00 -1.583504e-01 8.605748e-04 6.905551e+00 1.754755e+01 -4.024866e-01 2.187363e-03 1.755216e+01 > Total dipole moment: 16 7.963307e+00 -1.915878e-01 1.007509e-04 7.965611e+00 2.024071e+01 -4.869677e-01 2.560832e-04 2.024657e+01 > Total dipole moment: 17 6.986456e+00 -1.407003e-01 6.482621e-03 6.987876e+00 1.775780e+01 -3.576245e-01 1.647718e-02 1.776141e+01 > Total dipole moment: 18 7.078664e+00 -1.507537e-01 4.124893e-03 7.080270e+00 1.799217e+01 -3.831778e-01 1.048443e-02 1.799626e+01 > Total dipole moment: 19 6.904002e+00 -1.584005e-01 8.494682e-04 6.905819e+00 1.754823e+01 -4.026141e-01 2.159133e-03 1.755285e+01 > Total dipole moment: 20 6.904004e+00 -1.583946e-01 8.468062e-04 6.905821e+00 1.754823e+01 -4.025990e-01 2.152367e-03 1.755285e+01 > Total dipole moment: 21 7.013286e+00 -5.103002e-01 -1.449593e-02 7.031841e+00 1.782600e+01 -1.297054e+00 -3.684497e-02 1.787316e+01 > Total dipole moment: 22 6.903783e+00 -1.583760e-01 8.546429e-04 6.905599e+00 1.754767e+01 -4.025516e-01 2.172286e-03 1.755229e+01 > Total dipole moment: 23 6.903776e+00 -1.583836e-01 8.567884e-04 6.905593e+00 1.754765e+01 -4.025711e-01 2.177739e-03 1.755227e+01 > Total dipole moment: 24 6.903792e+00 -1.583775e-01 8.572817e-04 6.905608e+00 1.754769e+01 -4.025556e-01 2.178993e-03 1.755231e+01 > Total dipole moment: 25 6.905563e+00 -1.552907e-01 1.145943e-03 6.907309e+00 1.755219e+01 -3.947096e-01 2.912698e-03 1.755663e+01 > Total dipole moment: 26 7.073886e+00 1.692814e-01 3.291835e-02 7.075988e+00 1.798003e+01 4.302705e-01 8.367011e-02 1.798537e+01 > Total dipole moment: 27 6.907551e+00 -1.585215e-01 8.017560e-04 6.909369e+00 1.755725e+01 -4.029215e-01 2.037861e-03 1.756187e+01 > Total dipole moment: 28 6.904600e+00 -1.585307e-01 8.317793e-04 6.906420e+00 1.754975e+01 -4.029448e-01 2.114173e-03 1.755437e+01 > Total dipole moment: 29 6.905376e+00 -1.587806e-01 7.388395e-04 6.907202e+00 1.755172e+01 -4.035802e-01 1.877943e-03 1.755636e+01 > Total dipole moment: 30 7.066348e+00 -2.136605e-01 -1.848578e-02 7.069602e+00 1.796087e+01 -5.430709e-01 -4.698618e-02 1.796914e+01 > Total dipole moment: 31 6.207801e+00 -1.520079e-01 -5.027170e-03 6.209664e+00 1.577866e+01 -3.863655e-01 -1.277779e-02 1.578339e+01 > Total dipole moment: 32 6.217682e+00 -1.475375e-01 -4.258050e-03 6.219433e+00 1.580377e+01 -3.750030e-01 -1.082289e-02 1.580823e+01 > Total dipole moment: 33 6.299650e+00 -2.573611e-01 -4.082600e-02 6.305037e+00 1.601212e+01 -6.541469e-01 -1.037694e-01 1.602581e+01 > Total dipole moment: 34 6.310897e+00 -2.526670e-01 -3.896885e-02 6.316073e+00 1.604070e+01 -6.422157e-01 -9.904895e-02 1.605386e+01 > Total dipole moment: 35 6.303399e+00 -3.720704e-01 -7.332558e-03 6.314375e+00 1.602165e+01 -9.457089e-01 -1.863751e-02 1.604954e+01 > Total dipole moment: 36 6.160930e+00 -4.754700e-01 -1.129513e-02 6.179260e+00 1.565952e+01 -1.208524e+00 -2.870937e-02 1.570612e+01 > Total dipole moment: 37 6.234563e+00 1.144217e-01 3.031750e-02 6.235687e+00 1.584668e+01 2.908311e-01 7.705942e-02 1.584954e+01 > Total dipole moment: 38 6.231373e+00 1.870358e-01 3.585076e-02 6.234283e+00 1.583857e+01 4.753978e-01 9.112357e-02 1.584597e+01 > Total dipole moment: 39 6.783235e+00 -1.505670e-01 -8.441393e-04 6.784906e+00 1.724127e+01 -3.827033e-01 -2.145589e-03 1.724551e+01 > Total dipole moment: 40 6.902010e+00 -1.682911e-01 5.700925e-05 6.904062e+00 1.754316e+01 -4.277533e-01 1.449031e-04 1.754838e+01 > Total dipole moment: 41 6.868849e+00 -1.606674e-01 -1.742763e-03 6.870728e+00 1.745888e+01 -4.083758e-01 -4.429663e-03 1.746365e+01 > Total dipole moment: 42 6.644530e+00 -1.361691e-01 -7.300892e-03 6.645930e+00 1.688872e+01 -3.461073e-01 -1.855702e-02 1.689227e+01 > Total dipole moment: 43 7.495341e+00 -1.692988e-01 3.043169e-03 7.497253e+00 1.905126e+01 -4.303147e-01 7.734964e-03 1.905612e+01 > Total dipole moment: 44 7.327501e+00 -1.681310e-01 1.647833e-03 7.329430e+00 1.862465e+01 -4.273465e-01 4.188376e-03 1.862956e+01 > Total dipole moment: 45 7.324907e+00 -1.558015e-01 -6.220173e-04 7.326563e+00 1.861806e+01 -3.960081e-01 -1.581011e-03 1.862227e+01 > Total dipole moment: 46 6.392639e+00 -1.572292e-01 -5.368428e-03 6.394575e+00 1.624847e+01 -3.996368e-01 -1.364519e-02 1.625339e+01 > Total dipole moment: 47 6.454709e+00 -2.594861e-01 -4.053048e-02 6.460050e+00 1.640624e+01 -6.595481e-01 -1.030182e-01 1.641981e+01 > Total dipole moment: 48 6.310243e+00 -4.958049e-01 -1.317201e-02 6.329705e+00 1.603904e+01 -1.260211e+00 -3.347992e-02 1.608851e+01 > Total dipole moment: 49 6.372593e+00 2.249212e-01 3.855824e-02 6.376678e+00 1.619752e+01 5.716928e-01 9.800528e-02 1.620790e+01 < Electronic dipole moment: 0 1.574438e-01 -1.565149e-02 4.941698e-03 1.582970e-01 4.001823e-01 -3.978213e-02 1.256054e-02 4.023509e-01 < Electronic dipole moment: 1 2.559490e-01 -7.537878e-03 1.670642e-02 2.566044e-01 6.505576e-01 -1.915938e-02 4.246350e-02 6.522235e-01 < Electronic dipole moment: 2 1.705890e-01 -1.828987e-02 5.060090e-03 1.716413e-01 4.335941e-01 -4.648822e-02 1.286147e-02 4.362688e-01 < Electronic dipole moment: 3 2.847299e-01 -8.045927e-03 1.486154e-02 2.852310e-01 7.237114e-01 -2.045071e-02 3.777426e-02 7.249851e-01 < Electronic dipole moment: 4 2.028362e-01 -1.837037e-02 3.381593e-03 2.036944e-01 5.155582e-01 -4.669283e-02 8.595154e-03 5.177396e-01 < Electronic dipole moment: 5 2.285643e-01 -3.123538e-02 -4.926569e-03 2.307413e-01 5.809525e-01 -7.939243e-02 -1.252209e-02 5.864860e-01 < Electronic dipole moment: 6 2.475192e-01 -2.951326e-02 -5.193061e-03 2.493266e-01 6.291311e-01 -7.501523e-02 -1.319945e-02 6.337251e-01 < Electronic dipole moment: 7 -1.469096e-01 -8.921996e-03 1.403388e-02 1.478478e-01 -3.734070e-01 -2.267746e-02 3.567057e-02 3.757917e-01 < Electronic dipole moment: 8 5.721016e-01 -3.946842e-03 1.996054e-02 5.724633e-01 1.454138e+00 -1.003187e-02 5.073464e-02 1.455057e+00 < Electronic dipole moment: 9 -8.862658e-02 -1.053134e-02 1.253359e-02 9.012586e-02 -2.252663e-01 -2.676799e-02 3.185722e-02 2.290771e-01 < Electronic dipole moment: 10 -9.094001e-03 1.134991e-02 1.433156e-02 2.041849e-02 -2.311465e-02 2.884860e-02 3.642719e-02 5.189864e-02 < Electronic dipole moment: 11 5.148490e-01 5.490995e-03 1.395886e-02 5.150674e-01 1.308616e+00 1.395672e-02 3.547990e-02 1.309171e+00 < Electronic dipole moment: 12 4.928178e-01 -6.620082e-03 1.585121e-02 4.931171e-01 1.252618e+00 -1.682657e-02 4.028975e-02 1.253379e+00 < Electronic dipole moment: 13 2.964135e-01 -4.231229e-02 1.520118e-02 2.998039e-01 7.534082e-01 -1.075471e-01 3.863755e-02 7.620257e-01 < Electronic dipole moment: 14 -1.280820e-01 -9.989935e-02 -1.406617e-02 1.630421e-01 -3.255521e-01 -2.539189e-01 -3.575264e-02 4.144119e-01 < Electronic dipole moment: 15 7.139526e-01 6.759536e-02 -1.087981e-02 7.172279e-01 1.814687e+00 1.718103e-01 -2.765371e-02 1.823012e+00 < Electronic dipole moment: 16 2.879251e-01 -2.277085e-02 1.972680e-02 2.894970e-01 7.318328e-01 -5.787773e-02 5.014052e-02 7.358282e-01 < Electronic dipole moment: 17 1.904667e-01 7.619879e-03 1.847598e-02 1.915124e-01 4.841182e-01 1.936780e-02 4.696128e-02 4.867761e-01 < Electronic dipole moment: 18 3.733693e-01 1.927433e-04 1.015063e-02 3.735073e-01 9.490103e-01 4.899048e-04 2.580033e-02 9.493611e-01 < Electronic dipole moment: 19 1.709382e-02 2.833161e-02 1.920860e-02 3.826028e-02 4.344818e-02 7.201178e-02 4.882339e-02 9.724795e-02 < Electronic dipole moment: 20 3.838393e-01 -2.887745e-02 1.585154e-02 3.852502e-01 9.756223e-01 -7.339916e-02 4.029060e-02 9.792087e-01 < Electronic dipole moment: 21 1.473047e-02 -4.410370e-02 9.459682e-03 4.745112e-02 3.744112e-02 -1.121004e-01 2.404412e-02 1.206087e-01 < Electronic dipole moment: 22 6.785965e-02 3.137903e-03 -1.031538e-02 6.871089e-02 1.724821e-01 7.975754e-03 -2.621909e-02 1.746457e-01 < Electronic dipole moment: 23 7.628600e-02 -4.132527e-02 8.496619e-03 8.717525e-02 1.938997e-01 -1.050384e-01 2.159626e-02 2.215774e-01 < Electronic dipole moment: 24 1.222340e-01 2.894396e-05 -9.783125e-03 1.226249e-01 3.106880e-01 7.356821e-05 -2.486623e-02 3.116815e-01 < Electronic dipole moment: 25 1.410908e-01 -2.284473e-02 -5.979495e-05 1.429283e-01 3.586170e-01 -5.806552e-02 -1.519836e-04 3.632875e-01 < Electronic dipole moment: 26 -2.679387e-01 -2.632232e-02 -3.734522e-03 2.692544e-01 -6.810323e-01 -6.690466e-02 -9.492209e-03 6.843766e-01 < Electronic dipole moment: 27 3.038189e-01 -3.059304e-02 8.053018e-03 3.054615e-01 7.722308e-01 -7.775977e-02 2.046873e-02 7.764058e-01 < Electronic dipole moment: 28 -1.437097e-01 -3.853842e-02 1.821034e-03 1.487985e-01 -3.652737e-01 -9.795491e-02 4.628609e-03 3.782082e-01 < Electronic dipole moment: 29 -1.748444e-01 1.234690e-02 1.355493e-02 1.758032e-01 -4.444104e-01 3.138270e-02 3.445321e-02 4.468472e-01 < Electronic dipole moment: 30 2.090592e-01 3.576382e-02 8.226227e-03 2.122557e-01 5.313756e-01 9.090258e-02 2.090899e-02 5.395002e-01 < Electronic dipole moment: 31 4.271560e-01 6.304255e-04 5.613770e-03 4.271933e-01 1.085722e+00 1.602382e-03 1.426878e-02 1.085817e+00 < Electronic dipole moment: 32 2.437196e-01 -2.579074e-02 6.425696e-03 2.451646e-01 6.194735e-01 -6.555354e-02 1.633249e-02 6.231464e-01 < Electronic dipole moment: 33 1.463908e-01 -3.392766e-02 1.482478e-02 1.510004e-01 3.720884e-01 -8.623552e-02 3.768083e-02 3.838049e-01 < Electronic dipole moment: 34 2.064703e-01 8.625605e-03 -3.075036e-03 2.066733e-01 5.247953e-01 2.192411e-02 -7.815963e-03 5.253112e-01 < Electronic dipole moment: 35 1.224849e-01 -3.810280e-03 2.413645e-03 1.225679e-01 3.113255e-01 -9.684768e-03 6.134876e-03 3.115365e-01 < Electronic dipole moment: 36 1.673419e-01 -2.789154e-02 5.206559e-04 1.696512e-01 4.253407e-01 -7.089324e-02 1.323375e-03 4.312103e-01 < Electronic dipole moment: 37 1.734412e-01 -2.434166e-02 -1.206898e-03 1.751452e-01 4.408437e-01 -6.187033e-02 -3.067629e-03 4.451747e-01 < Electronic dipole moment: 38 -4.191206e-01 -1.304167e-01 -2.108262e-02 4.394487e-01 -1.065299e+00 -3.314863e-01 -5.358667e-02 1.116967e+00 < Electronic dipole moment: 39 7.553941e-01 9.031049e-02 -1.565683e-02 7.609346e-01 1.920021e+00 2.295464e-01 -3.979571e-02 1.934103e+00 < Electronic dipole moment: 40 5.368472e-01 -7.919878e-02 3.087772e-02 5.435355e-01 1.364530e+00 -2.013033e-01 7.848335e-02 1.381530e+00 < Electronic dipole moment: 41 -1.754063e-01 4.953248e-02 2.672448e-02 1.842146e-01 -4.458383e-01 1.258990e-01 6.792685e-02 4.682269e-01 < Electronic dipole moment: 42 2.836641e-01 -1.860344e-02 4.910974e-03 2.843159e-01 7.210024e-01 -4.728523e-02 1.248245e-02 7.226591e-01 < Electronic dipole moment: 43 1.035512e-01 -6.271085e-02 -1.692380e-02 1.222372e-01 2.632011e-01 -1.593951e-01 -4.301601e-02 3.106960e-01 < Electronic dipole moment: 44 1.366957e-01 -6.440848e-02 -1.886211e-02 1.522825e-01 3.474460e-01 -1.637101e-01 -4.794270e-02 3.870635e-01 < Electronic dipole moment: 45 -2.790796e-01 -1.292161e-01 -3.689927e-02 3.097480e-01 -7.093498e-01 -3.284347e-01 -9.378860e-02 7.873009e-01 < Electronic dipole moment: 46 4.846266e-01 1.897203e-02 -3.187121e-02 4.860439e-01 1.231798e+00 4.822210e-02 -8.100854e-02 1.235401e+00 < Electronic dipole moment: 47 -7.588726e-02 -1.103259e-02 9.573785e-03 7.728034e-02 -1.928862e-01 -2.804206e-02 2.433414e-02 1.964271e-01 < Electronic dipole moment: 48 3.449021e-01 -8.966557e-02 1.347642e-02 3.566216e-01 8.766539e-01 -2.279072e-01 3.425364e-02 9.064420e-01 < Electronic dipole moment: 49 2.309593e-01 -5.333021e-02 -1.163877e-02 2.373221e-01 5.870401e-01 -1.355519e-01 -2.958281e-02 6.032127e-01 > Electronic dipole moment: 0 6.931643e+00 -1.472639e-01 1.492651e-02 6.933223e+00 1.761848e+01 -3.743076e-01 3.793942e-02 1.762250e+01 > Electronic dipole moment: 1 8.243219e+00 -1.740201e-01 2.355206e-02 8.245089e+00 2.095218e+01 -4.423152e-01 5.986339e-02 2.095693e+01 > Electronic dipole moment: 2 6.932849e+00 -1.472885e-01 1.493444e-02 6.934429e+00 1.762155e+01 -3.743702e-01 3.795958e-02 1.762556e+01 > Electronic dipole moment: 3 8.155243e+00 -1.626427e-01 2.030577e-02 8.156890e+00 2.072856e+01 -4.133967e-01 5.161212e-02 2.073275e+01 > Electronic dipole moment: 4 8.017849e+00 -1.717139e-01 2.168659e-02 8.019717e+00 2.037934e+01 -4.364532e-01 5.512184e-02 2.038409e+01 > Electronic dipole moment: 5 6.932403e+00 -1.472780e-01 1.493068e-02 6.933983e+00 1.762041e+01 -3.743434e-01 3.795001e-02 1.762443e+01 > Electronic dipole moment: 6 7.260787e+00 -1.644248e-01 1.569020e-02 7.262665e+00 1.845508e+01 -4.179262e-01 3.988053e-02 1.845986e+01 > Electronic dipole moment: 7 7.076477e+00 -1.507795e-01 1.581946e-02 7.078101e+00 1.798662e+01 -3.832433e-01 4.020906e-02 1.799074e+01 > Electronic dipole moment: 8 7.003269e+00 -1.480900e-01 1.503519e-02 7.004851e+00 1.780054e+01 -3.764073e-01 3.821566e-02 1.780456e+01 > Electronic dipole moment: 9 7.296957e+00 -2.644799e-01 -1.858739e-02 7.301773e+00 1.854702e+01 -6.722409e-01 -4.724444e-02 1.855926e+01 > Electronic dipole moment: 10 6.949379e+00 -1.494157e-01 1.483936e-02 6.951000e+00 1.766356e+01 -3.797770e-01 3.771789e-02 1.766768e+01 > Electronic dipole moment: 11 6.933545e+00 -1.482364e-01 1.491192e-02 6.935145e+00 1.762332e+01 -3.767793e-01 3.790232e-02 1.762739e+01 > Electronic dipole moment: 12 7.092085e+00 6.275880e-02 4.064811e-02 7.092479e+00 1.802629e+01 1.595170e-01 1.033172e-01 1.802729e+01 > Electronic dipole moment: 13 7.055199e+00 -3.196248e-01 1.270727e-02 7.062447e+00 1.793253e+01 -8.124053e-01 3.229867e-02 1.795095e+01 > Electronic dipole moment: 14 7.165595e+00 -2.007177e-01 2.460203e-02 7.168447e+00 1.821313e+01 -5.101737e-01 6.253214e-02 1.822038e+01 > Electronic dipole moment: 15 6.931697e+00 -1.472462e-01 1.493011e-02 6.933277e+00 1.761862e+01 -3.742626e-01 3.794856e-02 1.762264e+01 > Electronic dipole moment: 16 7.991269e+00 -1.804836e-01 1.417028e-02 7.993319e+00 2.031178e+01 -4.587437e-01 3.601728e-02 2.031700e+01 > Electronic dipole moment: 17 7.014418e+00 -1.295961e-01 2.055216e-02 7.015645e+00 1.782888e+01 -3.294005e-01 5.223838e-02 1.783200e+01 > Electronic dipole moment: 18 7.106626e+00 -1.396495e-01 1.819443e-02 7.108021e+00 1.806325e+01 -3.549538e-01 4.624563e-02 1.806679e+01 > Electronic dipole moment: 19 6.931965e+00 -1.472964e-01 1.491900e-02 6.933545e+00 1.761930e+01 -3.743901e-01 3.792033e-02 1.762332e+01 > Electronic dipole moment: 20 6.931966e+00 -1.472904e-01 1.491634e-02 6.933547e+00 1.761930e+01 -3.743749e-01 3.791356e-02 1.762332e+01 > Electronic dipole moment: 21 7.041248e+00 -4.991960e-01 -4.263912e-04 7.058921e+00 1.789707e+01 -1.268830e+00 -1.083779e-03 1.794199e+01 > Electronic dipole moment: 22 6.931745e+00 -1.472718e-01 1.492418e-02 6.933325e+00 1.761874e+01 -3.743276e-01 3.793348e-02 1.762276e+01 > Electronic dipole moment: 23 6.931738e+00 -1.472794e-01 1.492632e-02 6.933319e+00 1.761872e+01 -3.743470e-01 3.793893e-02 1.762274e+01 > Electronic dipole moment: 24 6.931754e+00 -1.472734e-01 1.492682e-02 6.933334e+00 1.761876e+01 -3.743316e-01 3.794019e-02 1.762278e+01 > Electronic dipole moment: 25 6.933525e+00 -1.441865e-01 1.521548e-02 6.935040e+00 1.762327e+01 -3.664855e-01 3.867389e-02 1.762712e+01 > Electronic dipole moment: 26 7.101848e+00 1.803856e-01 4.698788e-02 7.104294e+00 1.805110e+01 4.584946e-01 1.194313e-01 1.805732e+01 > Electronic dipole moment: 27 6.935513e+00 -1.474173e-01 1.487129e-02 6.937095e+00 1.762832e+01 -3.746975e-01 3.779906e-02 1.763234e+01 > Electronic dipole moment: 28 6.932562e+00 -1.474265e-01 1.490131e-02 6.934145e+00 1.762082e+01 -3.747208e-01 3.787537e-02 1.762484e+01 > Electronic dipole moment: 29 6.933338e+00 -1.476764e-01 1.480837e-02 6.934927e+00 1.762279e+01 -3.753562e-01 3.763914e-02 1.762683e+01 > Electronic dipole moment: 30 7.094310e+00 -2.025563e-01 -4.416246e-03 7.097203e+00 1.803194e+01 -5.148469e-01 -1.122498e-02 1.803929e+01 > Electronic dipole moment: 31 6.235763e+00 -1.409037e-01 9.042364e-03 6.237361e+00 1.584973e+01 -3.581415e-01 2.298340e-02 1.585379e+01 > Electronic dipole moment: 32 6.245644e+00 -1.364333e-01 9.811484e-03 6.247142e+00 1.587485e+01 -3.467790e-01 2.493831e-02 1.587865e+01 > Electronic dipole moment: 33 6.327612e+00 -2.462569e-01 -2.675647e-02 6.332459e+00 1.608319e+01 -6.259228e-01 -6.800817e-02 1.609551e+01 > Electronic dipole moment: 34 6.338859e+00 -2.415629e-01 -2.489931e-02 6.343509e+00 1.611178e+01 -6.139916e-01 -6.328775e-02 1.612359e+01 > Electronic dipole moment: 35 6.331361e+00 -3.609662e-01 6.736976e-03 6.341647e+00 1.609272e+01 -9.174848e-01 1.712369e-02 1.611886e+01 > Electronic dipole moment: 36 6.188892e+00 -4.643658e-01 2.774400e-03 6.206289e+00 1.573060e+01 -1.180300e+00 7.051823e-03 1.577482e+01 > Electronic dipole moment: 37 6.262525e+00 1.255259e-01 4.438704e-02 6.263941e+00 1.591776e+01 3.190551e-01 1.128206e-01 1.592135e+01 > Electronic dipole moment: 38 6.259335e+00 1.981400e-01 4.992030e-02 6.262670e+00 1.590965e+01 5.036218e-01 1.268848e-01 1.591812e+01 > Electronic dipole moment: 39 6.811197e+00 -1.394628e-01 1.322539e-02 6.812638e+00 1.731234e+01 -3.544793e-01 3.361561e-02 1.731600e+01 > Electronic dipole moment: 40 6.929972e+00 -1.571869e-01 1.412654e-02 6.931769e+00 1.761424e+01 -3.995293e-01 3.590610e-02 1.761880e+01 > Electronic dipole moment: 41 6.896811e+00 -1.495632e-01 1.232677e-02 6.898443e+00 1.752995e+01 -3.801518e-01 3.133153e-02 1.753410e+01 > Electronic dipole moment: 42 6.672492e+00 -1.250649e-01 6.768642e-03 6.673668e+00 1.695979e+01 -3.178833e-01 1.720418e-02 1.696278e+01 > Electronic dipole moment: 43 7.523303e+00 -1.581946e-01 1.711270e-02 7.524985e+00 1.912233e+01 -4.020906e-01 4.349616e-02 1.912661e+01 > Electronic dipole moment: 44 7.355463e+00 -1.570268e-01 1.571737e-02 7.357156e+00 1.869573e+01 -3.991225e-01 3.994957e-02 1.870003e+01 > Electronic dipole moment: 45 7.352869e+00 -1.446974e-01 1.344752e-02 7.354305e+00 1.868913e+01 -3.677841e-01 3.418018e-02 1.869278e+01 > Electronic dipole moment: 46 6.420601e+00 -1.461250e-01 8.701106e-03 6.422270e+00 1.631954e+01 -3.714127e-01 2.211601e-02 1.632378e+01 > Electronic dipole moment: 47 6.482671e+00 -2.483819e-01 -2.646095e-02 6.487482e+00 1.647731e+01 -6.313240e-01 -6.725703e-02 1.648954e+01 > Electronic dipole moment: 48 6.338205e+00 -4.847007e-01 8.975221e-04 6.356712e+00 1.611011e+01 -1.231987e+00 2.281274e-03 1.615715e+01 > Electronic dipole moment: 49 6.400555e+00 2.360254e-01 5.262777e-02 6.405122e+00 1.626859e+01 5.999169e-01 1.337665e-01 1.628020e+01 < Transition dipole moment: 0 -> 1 1.814050e-02 2.211432e-02 6.018700e-01 6.025493e-01 4.610855e-02 5.620901e-02 1.529801e+00 1.531528e+00 < Transition dipole moment: 0 -> 2 7.621749e-02 6.020588e-01 -1.900147e-02 6.071614e-01 1.937256e-01 1.530281e+00 -4.829693e-02 1.543251e+00 < Transition dipole moment: 0 -> 3 -4.754356e-03 -9.743258e-03 1.787192e-03 1.098768e-02 -1.208437e-02 -2.476490e-02 4.542590e-03 2.792789e-02 < Transition dipole moment: 0 -> 4 -1.375375e-03 3.717170e-02 -9.524932e-03 3.839729e-02 -3.495855e-03 9.448107e-02 -2.420997e-02 9.759619e-02 < Transition dipole moment: 0 -> 5 7.523430e-01 -6.432726e-02 -6.710179e-03 7.551178e-01 1.912265e+00 -1.635036e-01 -1.705558e-02 1.919318e+00 < Transition dipole moment: 0 -> 6 7.846475e-02 5.886341e-03 8.835667e-03 7.917976e-02 1.994375e-01 1.496159e-02 2.245803e-02 2.012549e-01 < Transition dipole moment: 0 -> 7 -1.423352e-03 -1.828382e-02 3.347845e-02 3.817238e-02 -3.617801e-03 -4.647284e-02 8.509376e-02 9.702454e-02 < Transition dipole moment: 0 -> 8 -1.209488e-03 -2.895553e-03 1.339332e-03 3.411876e-03 -3.074211e-03 -7.359763e-03 3.404243e-03 8.672125e-03 < Transition dipole moment: 0 -> 9 5.778631e-02 1.544387e-01 8.924794e-03 1.651369e-01 1.468782e-01 3.925440e-01 2.268457e-02 4.197363e-01 < Transition dipole moment: 0 -> 10 -3.622976e-02 -4.508635e-02 -1.154534e-01 1.291312e-01 -9.208687e-02 -1.145981e-01 -2.934533e-01 3.282188e-01 < Transition dipole moment: 0 -> 11 1.217076e-01 5.937013e-01 -5.995826e-02 6.090065e-01 3.093500e-01 1.509038e+00 -1.523987e-01 1.547941e+00 < Transition dipole moment: 0 -> 12 -1.171814e-02 -7.587357e-02 -7.324423e-01 7.364549e-01 -2.978453e-02 -1.928514e-01 -1.861683e+00 1.871882e+00 < Transition dipole moment: 0 -> 13 -6.647005e-01 -5.327113e-02 -3.097616e-02 6.675508e-01 -1.689500e+00 -1.354017e-01 -7.873357e-02 1.696745e+00 < Transition dipole moment: 0 -> 14 2.922893e-01 1.188175e-02 -4.649454e-02 2.962025e-01 7.429253e-01 3.020040e-02 -1.181774e-01 7.528718e-01 < Transition dipole moment: 0 -> 15 3.533526e-02 1.741501e-02 2.361113e-02 4.592764e-02 8.981329e-02 4.426455e-02 6.001351e-02 1.167364e-01 < Transition dipole moment: 0 -> 16 -6.116172e-02 3.400118e-02 -9.517405e-03 7.062165e-02 -1.554576e-01 8.642239e-02 -2.419084e-02 1.795024e-01 < Transition dipole moment: 0 -> 17 1.957249e-01 -1.130866e-02 3.421416e-03 1.960812e-01 4.974832e-01 -2.874375e-02 8.696374e-03 4.983887e-01 < Transition dipole moment: 0 -> 18 4.999791e-02 -4.399077e-02 -8.872240e-01 8.897198e-01 1.270820e-01 -1.118134e-01 -2.255099e+00 2.261443e+00 < Transition dipole moment: 0 -> 19 1.371723e-01 1.079236e-02 -4.391260e-02 1.444334e-01 3.486572e-01 2.743144e-02 -1.116147e-01 3.671133e-01 < Transition dipole moment: 0 -> 20 1.830260e-01 -9.593072e-01 6.575080e-02 9.788218e-01 4.652059e-01 -2.438316e+00 1.671219e-01 2.487917e+00 < Transition dipole moment: 0 -> 21 -1.222343e-02 8.170106e-03 4.655110e-03 1.542183e-02 -3.106886e-02 2.076634e-02 1.183211e-02 3.919840e-02 < Transition dipole moment: 0 -> 22 -3.554929e-02 7.065377e-04 7.567383e-03 3.635267e-02 -9.035731e-02 1.795840e-03 1.923437e-02 9.239930e-02 < Transition dipole moment: 0 -> 23 5.449548e-03 -5.841266e-02 8.632316e-01 8.652228e-01 1.385137e-02 -1.484702e-01 2.194116e+00 2.199177e+00 < Transition dipole moment: 0 -> 24 4.269056e-02 8.151044e-01 9.212950e-02 8.214046e-01 1.085086e-01 2.071789e+00 2.341699e-01 2.087803e+00 < Transition dipole moment: 0 -> 25 8.054323e-01 2.012494e-01 3.030214e-03 8.301997e-01 2.047205e+00 5.115250e-01 7.702038e-03 2.110158e+00 < Transition dipole moment: 0 -> 26 -1.939686e-02 7.013960e-02 -1.368610e-01 1.550056e-01 -4.930190e-02 1.782771e-01 -3.478662e-01 3.939851e-01 < Transition dipole moment: 0 -> 27 2.262504e-02 -8.765246e-02 1.334843e-01 1.612852e-01 5.750713e-02 -2.227904e-01 3.392834e-01 4.099461e-01 < Transition dipole moment: 0 -> 28 -9.324696e-02 3.072096e-01 4.080266e-01 5.191902e-01 -2.370102e-01 7.808491e-01 1.037100e+00 1.319650e+00 < Transition dipole moment: 0 -> 29 2.134993e-02 -7.786983e-02 6.861420e-01 6.908765e-01 5.426613e-02 -1.979254e-01 1.743999e+00 1.756033e+00 < Transition dipole moment: 0 -> 30 1.676284e-01 -7.771726e-01 8.145870e-02 7.992071e-01 4.260689e-01 -1.975376e+00 2.070474e-01 2.031382e+00 < Transition dipole moment: 0 -> 31 -8.925838e-03 -4.518775e-02 -2.195806e-01 2.243597e-01 -2.268722e-02 -1.148558e-01 -5.581184e-01 5.702655e-01 < Transition dipole moment: 0 -> 32 7.487273e-02 -1.872042e-02 -1.162027e-02 7.804748e-02 1.903075e-01 -4.758257e-02 -2.953578e-02 1.983770e-01 < Transition dipole moment: 0 -> 33 -5.769607e-03 3.317834e-03 2.192237e-03 7.007303e-03 -1.466488e-02 8.433094e-03 5.572112e-03 1.781079e-02 < Transition dipole moment: 0 -> 34 -8.755471e-04 2.408805e-03 2.286137e-03 3.434435e-03 -2.225419e-03 6.122572e-03 5.810783e-03 8.729466e-03 < Transition dipole moment: 0 -> 35 9.974883e-01 -1.818718e-02 -4.626334e-03 9.976649e-01 2.535363e+00 -4.622721e-02 -1.175897e-02 2.535812e+00 < Transition dipole moment: 0 -> 36 -8.521782e-03 -5.881805e-03 -3.484539e-03 1.092513e-02 -2.166021e-02 -1.495006e-02 -8.856817e-03 2.776891e-02 < Transition dipole moment: 0 -> 37 1.723486e-01 3.053574e-02 7.025079e-03 1.751737e-01 4.380664e-01 7.761412e-02 1.785597e-02 4.452471e-01 < Transition dipole moment: 0 -> 38 -1.364406e-02 2.122092e-02 2.278889e-01 2.292811e-01 -3.467975e-02 5.393820e-02 5.792359e-01 5.827746e-01 < Transition dipole moment: 0 -> 39 6.472150e-03 1.608501e-02 -2.077837e-01 2.085058e-01 1.645057e-02 4.088403e-02 -5.281335e-01 5.299690e-01 < Transition dipole moment: 0 -> 40 1.134856e-02 -5.709786e-02 -2.722275e-02 6.426534e-02 2.884517e-02 -1.451283e-01 -6.919335e-02 1.633462e-01 < Transition dipole moment: 0 -> 41 -3.801337e-02 3.285730e-01 -1.420824e-02 3.310696e-01 -9.662038e-02 8.351494e-01 -3.611376e-02 8.414953e-01 < Transition dipole moment: 0 -> 42 6.198602e-02 5.629137e-03 3.521581e-03 6.234064e-02 1.575528e-01 1.430784e-02 8.950967e-03 1.584541e-01 < Transition dipole moment: 0 -> 43 7.483410e-01 4.838337e-03 3.686991e-03 7.483657e-01 1.902094e+00 1.229783e-02 9.371399e-03 1.902156e+00 < Transition dipole moment: 0 -> 44 5.914950e-02 3.722374e-03 1.107706e-03 5.927686e-02 1.503431e-01 9.461333e-03 2.815509e-03 1.506668e-01 < Transition dipole moment: 0 -> 45 8.873084e-03 -2.167754e-03 -1.516950e-02 1.770719e-02 2.255313e-02 -5.509883e-03 -3.855702e-02 4.500719e-02 < Transition dipole moment: 0 -> 46 7.641547e-03 -1.582591e-03 -6.048087e-02 6.098224e-02 1.942288e-02 -4.022545e-03 -1.537271e-01 1.550014e-01 < Transition dipole moment: 0 -> 47 3.834632e-03 7.106334e-03 2.064689e-02 2.216976e-02 9.746664e-03 1.806250e-02 5.247916e-02 5.634992e-02 < Transition dipole moment: 0 -> 48 1.938187e-02 -6.057373e-02 7.792808e-04 6.360378e-02 4.926380e-02 -1.539631e-01 1.980735e-03 1.616647e-01 < Transition dipole moment: 0 -> 49 9.902882e-02 9.995041e-03 3.083132e-03 9.957969e-02 2.517062e-01 2.540487e-02 7.836542e-03 2.531064e-01 > Transition dipole moment: 0 -> 1 -1.077070e-03 3.812321e-04 7.032135e-03 7.124349e-03 -2.737638e-03 9.689955e-04 1.787391e-02 1.810829e-02 > Transition dipole moment: 0 -> 2 2.469779e-06 1.028338e-05 2.125946e-04 2.128575e-04 6.277553e-06 2.613776e-05 5.403616e-04 5.410298e-04 > Transition dipole moment: 0 -> 3 -3.053177e-02 -4.694410e-03 6.152195e-03 3.149724e-02 -7.760403e-02 -1.193200e-02 1.563732e-02 8.005801e-02 > Transition dipole moment: 0 -> 4 -1.356662e-01 4.641565e-03 1.915567e-03 1.357591e-01 -3.448292e-01 1.179768e-02 4.868886e-03 3.450653e-01 > Transition dipole moment: 0 -> 5 -2.162948e-03 1.948434e-04 2.865492e-04 2.190529e-03 -5.497666e-03 4.952427e-04 7.283355e-04 5.567770e-03 > Transition dipole moment: 0 -> 6 -7.765530e-03 -1.254082e-02 -1.692010e-01 1.698428e-01 -1.973801e-02 -3.187560e-02 -4.300662e-01 4.316973e-01 > Transition dipole moment: 0 -> 7 -4.737460e-02 8.852719e-03 -4.146623e-03 4.837270e-02 -1.204142e-01 2.250137e-02 -1.053967e-02 1.229512e-01 > Transition dipole moment: 0 -> 8 1.511795e-04 2.629413e-03 8.255587e-03 8.665529e-03 3.842601e-04 6.683303e-03 2.098361e-02 2.202558e-02 > Transition dipole moment: 0 -> 9 -1.128908e-02 2.313150e-02 4.643135e-01 4.650264e-01 -2.869398e-02 5.879442e-02 1.180168e+00 1.181980e+00 > Transition dipole moment: 0 -> 10 2.864274e-03 2.099805e-02 2.550754e-02 3.316258e-02 7.280260e-03 5.337172e-02 6.483371e-02 8.429088e-02 > Transition dipole moment: 0 -> 11 1.214073e-02 1.374935e-02 6.006894e-04 1.835219e-02 3.085867e-02 3.494736e-02 1.526800e-03 4.664661e-02 > Transition dipole moment: 0 -> 12 -4.236499e-03 -4.921397e-02 1.572701e-01 1.648449e-01 -1.076811e-02 -1.250894e-01 3.997408e-01 4.189941e-01 > Transition dipole moment: 0 -> 13 6.501234e-02 1.889261e-01 1.030123e-01 2.247915e-01 1.652449e-01 4.802025e-01 2.618312e-01 5.713632e-01 > Transition dipole moment: 0 -> 14 -7.322160e-03 -1.536382e-01 3.469437e-01 3.795105e-01 -1.861108e-02 -3.905094e-01 8.818431e-01 9.646197e-01 > Transition dipole moment: 0 -> 15 6.675984e-04 -1.914657e-03 -3.827996e-04 2.063524e-03 1.696866e-03 -4.866573e-03 -9.729797e-04 5.244957e-03 > Transition dipole moment: 0 -> 16 7.112541e-04 -1.558998e-03 8.271022e-02 8.272797e-02 1.807828e-03 -3.962579e-03 2.102285e-01 2.102736e-01 > Transition dipole moment: 0 -> 17 9.488017e-02 -6.560346e-03 -1.164968e-03 9.511384e-02 2.411614e-01 -1.667474e-02 -2.961053e-03 2.417553e-01 > Transition dipole moment: 0 -> 18 5.539025e-01 -1.623526e-02 1.292289e-04 5.541404e-01 1.407880e+00 -4.126593e-02 3.284672e-04 1.408485e+00 > Transition dipole moment: 0 -> 19 -4.396134e-04 -1.420893e-03 4.403838e-03 4.648224e-03 -1.117386e-03 -3.611551e-03 1.119344e-02 1.181461e-02 > Transition dipole moment: 0 -> 20 -4.614888e-03 4.907799e-03 1.044537e-03 6.817239e-03 -1.172988e-02 1.247438e-02 2.654948e-03 1.732770e-02 > Transition dipole moment: 0 -> 21 -5.476240e-03 1.616061e-02 1.754332e-01 1.762611e-01 -1.391922e-02 4.107619e-02 4.459069e-01 4.480111e-01 > Transition dipole moment: 0 -> 22 -1.909874e-03 1.836492e-03 -2.088732e-04 2.657809e-03 -4.854417e-03 4.667899e-03 -5.309028e-04 6.755479e-03 > Transition dipole moment: 0 -> 23 2.904065e-04 -4.558609e-04 1.278966e-03 1.388488e-03 7.381399e-04 -1.158683e-03 3.250808e-03 3.529185e-03 > Transition dipole moment: 0 -> 24 -8.779237e-04 2.337690e-03 2.481857e-03 3.520676e-03 -2.231460e-03 5.941815e-03 6.308253e-03 8.948667e-03 > Transition dipole moment: 0 -> 25 -3.453144e-03 2.019750e-02 -3.382600e-03 2.076789e-02 -8.777018e-03 5.133694e-02 -8.597714e-03 5.278672e-02 > Transition dipole moment: 0 -> 26 -5.432627e-03 1.916400e-01 -1.466693e-02 1.922772e-01 -1.380836e-02 4.871004e-01 -3.727962e-02 4.887200e-01 > Transition dipole moment: 0 -> 27 6.975410e-02 -5.156487e-03 6.922851e-05 6.994447e-02 1.772973e-01 -1.310649e-02 1.759614e-04 1.777811e-01 > Transition dipole moment: 0 -> 28 -9.354153e-04 -2.614441e-05 3.529019e-03 3.650981e-03 -2.377589e-03 -6.645247e-05 8.969874e-03 9.279870e-03 > Transition dipole moment: 0 -> 29 1.070638e-03 6.663606e-04 3.526050e-03 3.744774e-03 2.721290e-03 1.693720e-03 8.962328e-03 9.518268e-03 > Transition dipole moment: 0 -> 30 4.424993e-02 -1.517736e-02 5.099231e-03 4.705753e-02 1.124721e-01 -3.857702e-02 1.296095e-02 1.196083e-01 > Transition dipole moment: 0 -> 31 -9.229369e-04 6.762046e-03 -2.454282e-02 2.547404e-02 -2.345872e-03 1.718741e-02 -6.238163e-02 6.474857e-02 > Transition dipole moment: 0 -> 32 -1.771487e-02 -2.365960e-02 -7.223570e-03 3.042652e-02 -4.502671e-02 -6.013673e-02 -1.836049e-02 7.733653e-02 > Transition dipole moment: 0 -> 33 1.170774e-03 -1.126516e-02 5.435789e-02 5.552526e-02 2.975811e-03 -2.863319e-02 1.381640e-01 1.411312e-01 > Transition dipole moment: 0 -> 34 2.255524e-02 5.005325e-02 1.506652e-02 5.693037e-02 5.732972e-02 1.272227e-01 3.829528e-02 1.447026e-01 > Transition dipole moment: 0 -> 35 6.242468e-02 1.087139e-02 -8.223167e-03 6.389560e-02 1.586677e-01 2.763232e-02 -2.090121e-02 1.624065e-01 > Transition dipole moment: 0 -> 36 9.697395e-03 -1.087432e-02 3.263823e-02 3.574275e-02 2.464832e-02 -2.763977e-02 8.295812e-02 9.084903e-02 > Transition dipole moment: 0 -> 37 -2.566501e-02 3.764235e-02 2.141093e-02 5.033952e-02 -6.523396e-02 9.567734e-02 5.442116e-02 1.279503e-01 > Transition dipole moment: 0 -> 38 1.969527e-02 -3.140030e-02 1.567191e-02 4.024291e-02 5.006040e-02 -7.981163e-02 3.983403e-02 1.022873e-01 > Transition dipole moment: 0 -> 39 9.648616e-02 -2.787609e-03 3.309712e-03 9.658315e-02 2.452434e-01 -7.085398e-03 8.412450e-03 2.454899e-01 > Transition dipole moment: 0 -> 40 -2.107345e-02 2.852702e-03 2.175116e-02 3.041942e-02 -5.356337e-02 7.250846e-03 5.528594e-02 7.731846e-02 > Transition dipole moment: 0 -> 41 7.952223e-02 -2.061286e-02 -2.621619e-03 8.219214e-02 2.021254e-01 -5.239267e-02 -6.663493e-03 2.089116e-01 > Transition dipole moment: 0 -> 42 2.201735e-01 -1.869439e-02 -2.076192e-03 2.209755e-01 5.596254e-01 -4.751641e-02 -5.277154e-03 5.616638e-01 > Transition dipole moment: 0 -> 43 -4.367475e-02 2.854615e-03 9.494814e-04 4.377824e-02 -1.110102e-01 7.255710e-03 2.413342e-03 1.112732e-01 > Transition dipole moment: 0 -> 44 -1.391725e-03 3.118594e-03 7.318562e-02 7.326525e-02 -3.537413e-03 7.926676e-03 1.860193e-01 1.862217e-01 > Transition dipole moment: 0 -> 45 -9.656598e-03 8.792484e-02 3.157249e-03 8.850986e-02 -2.454463e-02 2.234827e-01 8.024929e-03 2.249697e-01 > Transition dipole moment: 0 -> 46 2.635831e-01 -2.961492e-03 1.765364e-03 2.636057e-01 6.699616e-01 -7.527362e-03 4.487108e-03 6.700189e-01 > Transition dipole moment: 0 -> 47 -6.079669e-02 -4.466810e-03 1.892767e-03 6.098994e-02 -1.545298e-01 -1.135350e-02 4.810934e-03 1.550210e-01 > Transition dipole moment: 0 -> 48 7.178048e-03 -1.649578e-03 -3.422288e-02 3.500644e-02 1.824478e-02 -4.192811e-03 -8.698590e-02 8.897752e-02 > Transition dipole moment: 0 -> 49 1.590115e-02 -3.488209e-02 2.207944e-03 3.839899e-02 4.041671e-02 -8.866146e-02 5.612035e-03 9.760051e-02 < Core kinetic: 1.238119e-02 3.369120e-01 < Core repulsion: 2.668799e+01 7.262230e+02 > Core kinetic: 3.951928e-02 1.075383e+00 > Core repulsion: 2.666814e+01 7.256829e+02 < (inc. core rep.): -4.925352e+00 -1.340267e+02 < Total: -4.912971e+00 -1.336898e+02 < Error: 6.199915e-06 1.687096e-04 > (inc. core rep.): 1.270573e+01 3.457432e+02 > Total: 1.274525e+01 3.468186e+02 > Error: 1.404046e-03 3.820633e-02 < Atom coordinates: 0 C -3.895572e-04 3.780928e-02 -2.584027e-06 -2.061448e-04 2.000781e-02 -1.367408e-06 < Atom coordinates: 1 C 2.823263e+00 -2.837538e-02 3.775395e-03 1.494006e+00 -1.501561e-02 1.997853e-03 < Atom coordinates: 2 H -6.629275e-01 1.970189e+00 1.881242e-03 -3.508061e-01 1.042579e+00 9.955102e-04 < Atom coordinates: 3 H -6.970104e-01 -9.849384e-01 -1.740626e+00 -3.688420e-01 -5.212069e-01 -9.210994e-01 < Atom coordinates: 4 H -7.006684e-01 -9.855730e-01 1.705899e+00 -3.707777e-01 -5.215428e-01 9.027231e-01 < Atom coordinates: 5 H 3.501050e+00 9.840639e-01 -1.704243e+00 1.852676e+00 5.207442e-01 -9.018463e-01 < Atom coordinates: 6 H 3.459615e+00 9.916327e-01 1.721853e+00 1.830749e+00 5.247494e-01 9.111654e-01 < Atom coordinates: 7 H 3.516403e+00 -1.968206e+00 6.820706e-06 1.860800e+00 -1.041530e+00 3.609362e-06 > Atom coordinates: 0 C -4.537350e-04 3.777940e-02 -9.260299e-06 -2.401062e-04 1.999200e-02 -4.900339e-06 > Atom coordinates: 1 C 2.823361e+00 -2.835998e-02 3.779260e-03 1.494058e+00 -1.500746e-02 1.999898e-03 > Atom coordinates: 2 H -6.640229e-01 1.972183e+00 1.903922e-03 -3.513858e-01 1.043634e+00 1.007512e-03 > Atom coordinates: 3 H -6.980655e-01 -9.857700e-01 -1.742375e+00 -3.694003e-01 -5.216470e-01 -9.220253e-01 > Atom coordinates: 4 H -7.017336e-01 -9.864088e-01 1.707667e+00 -3.713414e-01 -5.219850e-01 9.036584e-01 > Atom coordinates: 5 H 3.501980e+00 9.852447e-01 -1.706477e+00 1.853168e+00 5.213690e-01 -9.030288e-01 > Atom coordinates: 6 H 3.460512e+00 9.928272e-01 1.724094e+00 1.831224e+00 5.253815e-01 9.123511e-01 > Atom coordinates: 7 H 3.517378e+00 -1.970736e+00 -6.154393e-06 1.861316e+00 -1.042869e+00 -3.256764e-06 < Center of Mass: 1.409688e+00 4.008516e-03 9.965592e-04 7.459748e-01 2.121215e-03 5.273564e-04 > Center of Mass: 1.409688e+00 4.008518e-03 9.965596e-04 7.459748e-01 2.121217e-03 5.273566e-04 < Atom momenta: 0 C -4.951458e-02 1.881589e-03 -3.265392e-04 -4.125737e+00 1.567809e-01 -2.720845e-02 < Atom momenta: 1 C 4.952218e-02 -3.749528e-03 -5.155529e-04 4.126371e+00 -3.124245e-01 -4.295777e-02 < Atom momenta: 2 H -1.622587e-02 2.976113e-02 -9.054843e-05 -1.352000e+00 2.479807e+00 -7.544829e-03 < Atom momenta: 3 H -1.493705e-02 -1.422856e-02 -2.212574e-02 -1.244610e+00 -1.185576e+00 -1.843599e+00 < Atom momenta: 4 H -1.565603e-02 -1.494937e-02 2.260251e-02 -1.304518e+00 -1.245637e+00 1.883325e+00 < Atom momenta: 5 H 1.561317e-02 1.497742e-02 -2.306918e-02 1.300947e+00 1.247974e+00 -1.922209e+00 < Atom momenta: 6 H 1.508537e-02 1.508262e-02 2.345220e-02 1.256969e+00 1.256740e+00 1.954124e+00 < Atom momenta: 7 H 1.611280e-02 -2.877531e-02 7.284897e-05 1.342578e+00 -2.397665e+00 6.070045e-03 > Atom momenta: 0 C -5.767180e-02 -1.916472e-03 -1.174841e-03 -4.805427e+00 -1.596875e-01 -9.789207e-02 > Atom momenta: 1 C 6.209737e-02 -1.792619e-03 -2.405785e-05 5.174182e+00 -1.493676e-01 -2.004589e-03 > Atom momenta: 2 H -2.789436e-02 5.099998e-02 1.513493e-04 -2.324261e+00 4.249507e+00 1.261098e-02 > Atom momenta: 3 H -2.617546e-02 -2.308232e-02 -4.075997e-02 -2.181035e+00 -1.923304e+00 -3.396271e+00 > Atom momenta: 4 H -2.700221e-02 -2.384696e-02 4.142468e-02 -2.249923e+00 -1.987017e+00 3.451657e+00 > Atom momenta: 5 H 2.552403e-02 2.754898e-02 -4.686216e-02 2.126756e+00 2.295482e+00 -3.904728e+00 > Atom momenta: 6 H 2.463315e-02 2.780016e-02 4.731050e-02 2.052525e+00 2.316411e+00 3.942085e+00 > Atom momenta: 7 H 2.648928e-02 -5.571074e-02 -6.550167e-05 2.207184e+00 -4.642024e+00 -5.457840e-03 < Energy of MO: 0 occ -1.388260e+00 -3.777679e+01 < Energy of MO: 1 occ -9.514320e-01 -2.588999e+01 < Energy of MO: 2 occ -6.899050e-01 -1.877342e+01 < Energy of MO: 3 occ -6.829603e-01 -1.858444e+01 < Energy of MO: 4 occ -5.645104e-01 -1.536123e+01 < Energy of MO: 5 occ -4.971012e-01 -1.352692e+01 < Energy of MO: 6 occ -4.887407e-01 -1.329942e+01 < Energy of MO: 7 unocc 1.390462e-01 3.783670e+00 < Energy of MO: 8 unocc 1.638356e-01 4.458229e+00 < Energy of MO: 9 unocc 2.504497e-01 6.815137e+00 < Energy of MO: 10 unocc 2.556207e-01 6.955850e+00 < Energy of MO: 11 unocc 2.608605e-01 7.098432e+00 < Energy of MO: 12 unocc 2.628710e-01 7.153141e+00 < Energy of MO: 13 unocc 3.416200e-01 9.296027e+00 > Energy of MO: 0 occ -3.397477e+00 -9.245079e+01 > Energy of MO: 1 occ -2.913132e+00 -7.927099e+01 > Energy of MO: 2 occ -2.783910e+00 -7.575464e+01 > Energy of MO: 3 occ -2.779491e+00 -7.563441e+01 > Energy of MO: 4 occ -2.557143e+00 -6.958397e+01 > Energy of MO: 5 occ -2.291400e+00 -6.235267e+01 > Energy of MO: 6 occ -2.284728e+00 -6.217111e+01 > Energy of MO: 7 unocc -2.086175e+00 -5.676818e+01 > Energy of MO: 8 unocc -1.992264e+00 -5.421270e+01 > Energy of MO: 9 unocc -1.991427e+00 -5.418993e+01 > Energy of MO: 10 unocc -1.816693e+00 -4.943514e+01 > Energy of MO: 11 unocc -1.660903e+00 -4.519583e+01 > Energy of MO: 12 unocc -1.641988e+00 -4.468112e+01 > Energy of MO: 13 unocc -1.631873e+00 -4.440589e+01 < Electronic energy(SCF): -5.367537e+00 -1.460593e+02 > Electronic energy(SCF): 1.251494e+01 3.405516e+02 < Core repulsion energy: 2.665645e+01 7.253647e+02 > Core repulsion energy: 2.661203e+01 7.241559e+02 < Total Dipole moment(SCF): 1.297316e-01 -2.682998e-02 -9.123509e-03 1.327907e-01 3.297449e-01 -6.819502e-02 -2.318965e-02 3.375204e-01 > Total Dipole moment(SCF): 6.910791e+00 -1.581076e-01 9.766978e-04 6.912599e+00 1.756548e+01 -4.018696e-01 2.482519e-03 1.757008e+01 < Electronic Dipole moment(SCF): 1.574196e-01 -1.575642e-02 4.902767e-03 1.582821e-01 4.001207e-01 -4.004884e-02 1.246159e-02 4.023130e-01 > Electronic Dipole moment(SCF): 6.939098e+00 -1.472922e-01 1.495293e-02 6.940677e+00 1.763743e+01 -3.743795e-01 3.800657e-02 1.764145e+01 < Core Dipole moment: -2.768797e-02 -1.107356e-02 -1.402628e-02 3.295427e-02 -7.037582e-02 -2.814618e-02 -3.565125e-02 8.376142e-02 > Core Dipole moment: -2.830721e-02 -1.081540e-02 -1.397623e-02 3.337074e-02 -7.194978e-02 -2.749001e-02 -3.552405e-02 8.481998e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -5.104304e-02 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -5.212127e-02 < Mulliken charge(SCF): 0 2 H 1.000000e+00 2.307028e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 1.200856e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 1.466790e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 1.558508e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 1.578552e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 2.204697e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -5.404633e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.796471e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Excitation energies: 1 4.267948e-01 1.161377e+01 9.851712e-01 (6 -> 7) < Excitation energies: 2 4.346335e-01 1.182707e+01 9.850069e-01 (5 -> 7) < Excitation energies: 3 4.492764e-01 1.222553e+01 9.815557e-01 (6 -> 8) < Excitation energies: 4 4.559063e-01 1.240594e+01 9.781682e-01 (5 -> 8) < Excitation energies: 5 4.979024e-01 1.354872e+01 9.919694e-01 (4 -> 7) < Excitation energies: 6 5.083385e-01 1.383271e+01 9.553376e-01 (4 -> 8) < Excitation energies: 7 5.158955e-01 1.403834e+01 6.834998e-01 (6 -> 12) < Excitation energies: 8 5.198959e-01 1.414720e+01 -7.048546e-01 (6 -> 11) < Excitation energies: 9 5.341821e-01 1.453595e+01 -6.390271e-01 (6 -> 9) < Excitation energies: 10 5.365096e-01 1.459929e+01 6.655088e-01 (6 -> 12) < Excitation energies: 11 5.389510e-01 1.466572e+01 -6.353944e-01 (6 -> 10) < Excitation energies: 12 5.459384e-01 1.485586e+01 6.364101e-01 (6 -> 11) < Excitation energies: 13 5.722754e-01 1.557253e+01 6.522356e-01 (5 -> 11) < Excitation energies: 14 5.743486e-01 1.562894e+01 8.646953e-01 (4 -> 9) < Excitation energies: 15 5.783564e-01 1.573801e+01 8.787439e-01 (4 -> 10) < Excitation energies: 16 5.843360e-01 1.590072e+01 -6.581709e-01 (4 -> 11) < Excitation energies: 17 5.848342e-01 1.591428e+01 6.733211e-01 (4 -> 12) < Excitation energies: 18 6.006240e-01 1.634394e+01 7.906372e-01 (6 -> 13) < Excitation energies: 19 6.048903e-01 1.646004e+01 6.450263e-01 (5 -> 12) < Excitation energies: 20 6.141303e-01 1.671147e+01 7.692918e-01 (5 -> 13) < Excitation energies: 21 6.185167e-01 1.683083e+01 9.855109e-01 (3 -> 7) < Excitation energies: 22 6.253679e-01 1.701726e+01 9.843477e-01 (2 -> 7) < Excitation energies: 23 6.520357e-01 1.774294e+01 9.472539e-01 (3 -> 8) < Excitation energies: 24 6.580343e-01 1.790617e+01 9.451257e-01 (2 -> 8) < Excitation energies: 25 7.056114e-01 1.920082e+01 6.926559e-01 (4 -> 13) < Excitation energies: 26 7.227109e-01 1.966612e+01 -6.717381e-01 (2 -> 9) < Excitation energies: 27 7.266506e-01 1.977333e+01 -6.964205e-01 (3 -> 11) < Excitation energies: 28 7.356018e-01 2.001690e+01 5.916996e-01 (3 -> 9) < Excitation energies: 29 7.363964e-01 2.003853e+01 7.414991e-01 (3 -> 12) < Excitation energies: 30 7.373811e-01 2.006532e+01 5.997760e-01 (2 -> 12) < Excitation energies: 31 7.388228e-01 2.010455e+01 6.687605e-01 (3 -> 11) < Excitation energies: 32 7.833194e-01 2.131538e+01 6.344181e-01 (2 -> 11) < Excitation energies: 33 7.856034e-01 2.137753e+01 9.813372e-01 (3 -> 13) < Excitation energies: 34 7.942977e-01 2.161411e+01 9.436305e-01 (2 -> 13) < Excitation energies: 35 8.232499e-01 2.240195e+01 5.778244e-01 (4 -> 13) < Excitation energies: 36 9.064175e-01 2.466507e+01 9.118480e-01 (1 -> 7) < Excitation energies: 37 9.597132e-01 2.611533e+01 8.880868e-01 (1 -> 8) < Excitation energies: 38 1.001566e+00 2.725422e+01 9.951632e-01 (1 -> 9) < Excitation energies: 39 1.006726e+00 2.739462e+01 9.949137e-01 (1 -> 10) < Excitation energies: 40 1.012414e+00 2.754940e+01 9.882409e-01 (1 -> 11) < Excitation energies: 41 1.014685e+00 2.761119e+01 9.876014e-01 (1 -> 12) < Excitation energies: 42 1.086518e+00 2.956589e+01 9.741672e-01 (1 -> 13) < Excitation energies: 43 1.349333e+00 3.671751e+01 9.743649e-01 (0 -> 7) < Excitation energies: 44 1.355244e+00 3.687836e+01 9.930804e-01 (0 -> 8) < Excitation energies: 45 1.434022e+00 3.902205e+01 9.074789e-01 (0 -> 9) < Excitation energies: 46 1.441692e+00 3.923076e+01 8.955464e-01 (0 -> 10) < Excitation energies: 47 1.444532e+00 3.930803e+01 8.822367e-01 (0 -> 12) < Excitation energies: 48 1.448864e+00 3.942592e+01 8.966898e-01 (0 -> 11) < Excitation energies: 49 1.549840e+00 4.217363e+01 9.839500e-01 (0 -> 13) > Excitation energies: 1 1.399530e-01 3.808346e+00 9.664333e-01 (6 -> 7) > Excitation energies: 2 1.475099e-01 4.013980e+00 2.921489e-02 (6 -> 7) > Excitation energies: 3 2.643266e-01 7.192749e+00 9.965302e-01 (6 -> 9) > Excitation energies: 4 2.668099e-01 7.260326e+00 9.379959e-01 (6 -> 8) > Excitation energies: 5 2.718823e-01 7.398352e+00 1.919698e-02 (6 -> 8) > Excitation energies: 6 2.747509e-01 7.476413e+00 9.606600e-01 (6 -> 10) > Excitation energies: 7 2.753714e-01 7.493297e+00 3.405993e-01 (6 -> 8) > Excitation energies: 8 2.834423e-01 7.712920e+00 2.252557e-01 (5 -> 7) > Excitation energies: 9 4.169126e-01 1.134486e+01 9.795122e-01 (6 -> 11) > Excitation energies: 10 4.260127e-01 1.159249e+01 -1.060770e-01 (5 -> 7) > Excitation energies: 11 4.419714e-01 1.202675e+01 -5.450064e-02 (6 -> 12) > Excitation energies: 12 4.446358e-01 1.209925e+01 7.581472e-01 (6 -> 13) > Excitation energies: 13 4.521747e-01 1.230440e+01 7.121579e-01 (6 -> 12) > Excitation energies: 14 4.525339e-01 1.231417e+01 7.502035e-01 (5 -> 12) > Excitation energies: 15 5.471800e-01 1.488964e+01 1.063712e-02 (5 -> 13) > Excitation energies: 16 5.473345e-01 1.489385e+01 9.652615e-01 (4 -> 8) > Excitation energies: 17 5.861748e-01 1.595075e+01 4.273678e-01 (5 -> 13) > Excitation energies: 18 6.205089e-01 1.688504e+01 -6.295213e-01 (4 -> 10) > Excitation energies: 19 6.923526e-01 1.884002e+01 1.504659e-02 (6 -> 11) > Excitation energies: 20 6.967566e-01 1.895986e+01 1.508772e-02 (5 -> 11) > Excitation energies: 21 7.841460e-01 2.133787e+01 9.831259e-01 (4 -> 12) > Excitation energies: 22 7.866132e-01 2.140501e+01 9.097162e-03 (4 -> 11) > Excitation energies: 23 7.874186e-01 2.142692e+01 7.717089e-03 (6 -> 9) > Excitation energies: 24 7.910260e-01 2.152509e+01 1.538564e-02 (4 -> 13) > Excitation energies: 25 7.917976e-01 2.154608e+01 2.969138e-01 (4 -> 13) > Excitation energies: 26 7.921253e-01 2.155500e+01 9.202938e-01 (4 -> 13) > Excitation energies: 27 8.105015e-01 2.205505e+01 -5.973480e-02 (4 -> 10) > Excitation energies: 28 9.114093e-01 2.480091e+01 2.453677e-02 (4 -> 8) > Excitation energies: 29 9.117020e-01 2.480887e+01 5.208843e-02 (4 -> 11) > Excitation energies: 30 9.245266e-01 2.515785e+01 7.040632e-01 (4 -> 11) > Excitation energies: 31 9.593461e-01 2.610534e+01 9.987302e-01 (3 -> 10) > Excitation energies: 32 9.642823e-01 2.623967e+01 9.927082e-01 (2 -> 10) > Excitation energies: 33 1.114908e+00 3.033845e+01 9.987878e-01 (3 -> 11) > Excitation energies: 34 1.118883e+00 3.044661e+01 9.831827e-01 (2 -> 11) > Excitation energies: 35 1.127242e+00 3.067407e+01 8.343719e-01 (3 -> 12) > Excitation energies: 36 1.137879e+00 3.096352e+01 9.568490e-01 (2 -> 12) > Excitation energies: 37 1.142737e+00 3.109570e+01 7.595932e-01 (3 -> 13) > Excitation energies: 38 1.145338e+00 3.116648e+01 7.320328e-01 (2 -> 13) > Excitation energies: 39 1.180879e+00 3.213360e+01 3.897835e-01 (1 -> 10) > Excitation energies: 40 1.212041e+00 3.298159e+01 1.552727e-01 (4 -> 12) > Excitation energies: 41 1.220018e+00 3.319863e+01 -2.838190e-01 (1 -> 11) > Excitation energies: 42 1.233855e+00 3.357517e+01 -5.402018e-01 (1 -> 11) > Excitation energies: 43 1.304337e+00 3.549310e+01 9.974414e-01 (0 -> 7) > Excitation energies: 44 1.400779e+00 3.811744e+01 9.992452e-01 (0 -> 8) > Excitation energies: 45 1.401389e+00 3.813404e+01 9.991988e-01 (0 -> 9) > Excitation energies: 46 1.597642e+00 4.347440e+01 9.745124e-01 (0 -> 10) > Excitation energies: 47 1.715892e+00 4.669218e+01 9.912609e-01 (0 -> 11) > Excitation energies: 48 1.729765e+00 4.706969e+01 9.955192e-01 (0 -> 12) > Excitation energies: 49 1.739837e+00 4.734375e+01 9.950620e-01 (0 -> 13) < Total dipole moment: 0 1.297316e-01 -2.682998e-02 -9.123509e-03 1.327907e-01 3.297449e-01 -6.819502e-02 -2.318965e-02 3.375204e-01 < Total dipole moment: 1 2.280081e-01 -1.869562e-02 2.634025e-03 2.287885e-01 5.795390e-01 -4.751955e-02 6.695024e-03 5.815224e-01 < Total dipole moment: 2 1.426229e-01 -2.954478e-02 -8.988266e-03 1.459280e-01 3.625114e-01 -7.509534e-02 -2.284590e-02 3.709121e-01 < Total dipole moment: 3 2.572382e-01 -1.918213e-02 7.866942e-04 2.579536e-01 6.538345e-01 -4.875613e-02 1.999578e-03 6.556529e-01 < Total dipole moment: 4 1.753477e-01 -2.957614e-02 -1.067027e-02 1.781444e-01 4.456895e-01 -7.517507e-02 -2.712112e-02 4.527979e-01 < Total dipole moment: 5 2.007418e-01 -4.243715e-02 -1.899902e-02 2.060562e-01 5.102348e-01 -1.078645e-01 -4.829071e-02 5.237426e-01 < Total dipole moment: 6 2.203872e-01 -4.062734e-02 -1.926972e-02 2.249276e-01 5.601685e-01 -1.032644e-01 -4.897874e-02 5.717090e-01 < Total dipole moment: 7 -1.666443e-01 -2.147947e-02 -1.227850e-04 1.680229e-01 -4.235676e-01 -5.459537e-02 -3.120883e-04 4.270717e-01 < Total dipole moment: 8 5.354425e-01 -1.339252e-02 6.112678e-03 5.356448e-01 1.360959e+00 -3.404040e-02 1.553688e-02 1.361474e+00 < Total dipole moment: 9 -1.087574e-01 -2.222485e-02 -1.666969e-03 1.110176e-01 -2.764339e-01 -5.648994e-02 -4.237012e-03 2.821786e-01 < Total dipole moment: 10 -2.711358e-02 -3.362534e-04 8.667083e-05 2.711580e-02 -6.891586e-02 -8.546712e-04 2.202953e-04 6.892151e-02 < Total dipole moment: 11 4.784165e-01 -5.226167e-03 -7.222058e-05 4.784451e-01 1.216014e+00 -1.328359e-02 -1.835664e-04 1.216086e+00 < Total dipole moment: 12 4.562458e-01 -1.758746e-02 1.840182e-03 4.565884e-01 1.159661e+00 -4.470288e-02 4.677277e-03 1.160532e+00 < Total dipole moment: 13 2.759052e-01 -5.265972e-02 1.933443e-03 2.808922e-01 7.012811e-01 -1.338477e-01 4.914324e-03 7.139570e-01 < Total dipole moment: 14 -1.677906e-01 -1.125563e-01 -2.871856e-02 2.040768e-01 -4.264813e-01 -2.860895e-01 -7.299532e-02 5.187117e-01 < Total dipole moment: 15 6.889809e-01 5.735393e-02 -2.526637e-02 6.918255e-01 1.751215e+00 1.457792e-01 -6.422072e-02 1.758445e+00 < Total dipole moment: 16 2.652493e-01 -3.457113e-02 5.792600e-03 2.675555e-01 6.741967e-01 -8.787106e-02 1.472332e-02 6.800583e-01 < Total dipole moment: 17 1.598556e-01 -2.866139e-03 4.421340e-03 1.599424e-01 4.063125e-01 -7.285000e-03 1.123793e-02 4.065331e-01 < Total dipole moment: 18 3.412726e-01 -1.168250e-02 -3.897385e-03 3.414947e-01 8.674286e-01 -2.969395e-02 -9.906167e-03 8.679932e-01 < Total dipole moment: 19 -4.376802e-03 1.671192e-02 4.963717e-03 1.797451e-02 -1.112472e-02 4.247746e-02 1.261651e-02 4.568666e-02 < Total dipole moment: 20 3.539284e-01 -3.962153e-02 1.899517e-03 3.561444e-01 8.995965e-01 -1.007079e-01 4.828092e-03 9.052289e-01 < Total dipole moment: 21 -1.301533e-02 -5.530989e-02 -4.621829e-03 5.700828e-02 -3.308168e-02 -1.405837e-01 -1.174752e-02 1.449006e-01 < Total dipole moment: 22 4.015807e-02 -8.087311e-03 -2.439646e-02 4.767874e-02 1.020716e-01 -2.055590e-02 -6.200964e-02 1.211873e-01 < Total dipole moment: 23 4.892800e-02 -5.251748e-02 -5.567915e-03 7.199331e-02 1.243626e-01 -1.334862e-01 -1.415223e-02 1.829888e-01 < Total dipole moment: 24 9.476020e-02 -1.120954e-02 -2.383960e-02 9.835383e-02 2.408565e-01 -2.849182e-02 -6.059424e-02 2.499906e-01 < Total dipole moment: 25 1.166618e-01 -3.354720e-02 -1.422806e-02 1.222204e-01 2.965248e-01 -8.526849e-02 -3.616412e-02 3.106534e-01 < Total dipole moment: 26 -2.894704e-01 -3.760061e-02 -1.785949e-02 2.924481e-01 -7.357605e-01 -9.557124e-02 -4.539432e-02 7.433291e-01 < Total dipole moment: 27 2.652590e-01 -4.085033e-02 -5.740630e-03 2.684474e-01 6.742212e-01 -1.038312e-01 -1.459123e-02 6.823254e-01 < Total dipole moment: 28 -1.519060e-01 -5.261690e-02 -1.225228e-02 1.612268e-01 -3.861065e-01 -1.337388e-01 -3.114219e-02 4.097977e-01 < Total dipole moment: 29 -1.947521e-01 -3.636329e-04 -6.986364e-04 1.947537e-01 -4.950106e-01 -9.242629e-04 -1.775757e-03 4.950146e-01 < Total dipole moment: 30 1.608419e-01 2.596262e-02 -5.879672e-03 1.630299e-01 4.088195e-01 6.599042e-02 -1.494464e-02 4.143808e-01 < Total dipole moment: 31 3.954477e-01 -8.883000e-03 -8.583815e-03 3.956406e-01 1.005128e+00 -2.257834e-02 -2.181789e-02 1.005618e+00 < Total dipole moment: 32 2.111825e-01 -3.741315e-02 -7.475113e-03 2.146012e-01 5.367725e-01 -9.509476e-02 -1.899985e-02 5.454619e-01 < Total dipole moment: 33 1.182008e-01 -4.527661e-02 7.891155e-04 1.265781e-01 3.004365e-01 -1.150817e-01 2.005732e-03 3.217296e-01 < Total dipole moment: 34 1.783495e-01 -2.341068e-03 -1.724441e-02 1.791965e-01 4.533193e-01 -5.950402e-03 -4.383092e-02 4.554722e-01 < Total dipole moment: 35 9.899737e-02 -1.501981e-02 -1.175083e-02 1.008174e-01 2.516263e-01 -3.817655e-02 -2.986763e-02 2.562524e-01 < Total dipole moment: 36 1.389052e-01 -3.906629e-02 -1.349901e-02 1.449243e-01 3.530619e-01 -9.929662e-02 -3.431107e-02 3.683609e-01 < Total dipole moment: 37 1.463454e-01 -3.540203e-02 -1.525803e-02 1.513376e-01 3.719729e-01 -8.998301e-02 -3.878205e-02 3.846619e-01 < Total dipole moment: 38 -4.486135e-01 -1.424247e-01 -3.520287e-02 4.719937e-01 -1.140262e+00 -3.620074e-01 -8.947680e-02 1.199689e+00 < Total dipole moment: 39 7.292673e-01 8.007125e-02 -2.990912e-02 7.342593e-01 1.853613e+00 2.035209e-01 -7.602142e-02 1.866301e+00 < Total dipole moment: 40 4.966261e-01 -8.752928e-02 1.735789e-02 5.045792e-01 1.262298e+00 -2.224773e-01 4.411936e-02 1.282513e+00 < Total dipole moment: 41 -1.908571e-01 3.564443e-02 1.244480e-02 1.945555e-01 -4.851106e-01 9.059912e-02 3.163153e-02 4.945109e-01 < Total dipole moment: 42 2.557841e-01 -2.975677e-02 -9.140618e-03 2.576713e-01 6.501385e-01 -7.563419e-02 -2.323314e-02 6.549354e-01 < Total dipole moment: 43 7.598799e-02 -7.376093e-02 -3.092272e-02 1.103225e-01 1.931423e-01 -1.874816e-01 -7.859772e-02 2.804120e-01 < Total dipole moment: 44 1.091796e-01 -7.547333e-02 -3.285999e-02 1.367340e-01 2.775068e-01 -1.918341e-01 -8.352177e-02 3.475432e-01 < Total dipole moment: 45 -3.007815e-01 -1.395260e-01 -5.096467e-02 3.354615e-01 -7.645105e-01 -3.546399e-01 -1.295393e-01 8.526583e-01 < Total dipole moment: 46 4.535102e-01 7.190834e-03 -4.623638e-02 4.559178e-01 1.152708e+00 1.827728e-02 -1.175212e-01 1.158828e+00 < Total dipole moment: 47 -1.060862e-01 -2.238445e-02 -4.428941e-03 1.085125e-01 -2.696443e-01 -5.689562e-02 -1.125725e-02 2.758113e-01 < Total dipole moment: 48 3.176644e-01 -1.003871e-01 -9.661696e-05 3.331490e-01 8.074225e-01 -2.551585e-01 -2.455759e-04 8.467804e-01 < Total dipole moment: 49 2.034334e-01 -6.439936e-02 -2.564991e-02 2.149194e-01 5.170763e-01 -1.636869e-01 -6.519558e-02 5.462707e-01 > Total dipole moment: 0 6.910791e+00 -1.581076e-01 9.766978e-04 6.912599e+00 1.756548e+01 -4.018696e-01 2.482519e-03 1.757008e+01 > Total dipole moment: 1 8.220513e+00 -1.847936e-01 9.590864e-03 8.222595e+00 2.089446e+01 -4.696985e-01 2.437755e-02 2.089976e+01 > Total dipole moment: 2 6.911988e+00 -1.581320e-01 9.845701e-04 6.913796e+00 1.756852e+01 -4.019315e-01 2.502528e-03 1.757312e+01 > Total dipole moment: 3 8.134304e+00 -1.735358e-01 6.351509e-03 8.136157e+00 2.067534e+01 -4.410841e-01 1.614393e-02 2.068005e+01 > Total dipole moment: 4 7.997735e+00 -1.825592e-01 7.734506e-03 7.999822e+00 2.032822e+01 -4.640193e-01 1.965916e-02 2.033352e+01 > Total dipole moment: 5 6.911553e+00 -1.581217e-01 9.808708e-04 6.913361e+00 1.756742e+01 -4.019055e-01 2.493125e-03 1.757201e+01 > Total dipole moment: 6 7.236035e+00 -1.752737e-01 1.679585e-03 7.238157e+00 1.839217e+01 -4.455013e-01 4.269081e-03 1.839756e+01 > Total dipole moment: 7 7.054778e+00 -1.616044e-01 1.863632e-03 7.056629e+00 1.793146e+01 -4.107575e-01 4.736881e-03 1.793616e+01 > Total dipole moment: 8 6.982522e+00 -1.589329e-01 1.085349e-03 6.984331e+00 1.774781e+01 -4.039673e-01 2.758683e-03 1.775240e+01 > Total dipole moment: 9 7.273009e+00 -2.771623e-01 -3.381641e-02 7.278366e+00 1.848615e+01 -7.044765e-01 -8.595277e-02 1.849977e+01 > Total dipole moment: 10 6.928578e+00 -1.603173e-01 8.932198e-04 6.930433e+00 1.761069e+01 -4.074859e-01 2.270339e-03 1.761541e+01 > Total dipole moment: 11 6.912724e+00 -1.591579e-01 9.669028e-04 6.914556e+00 1.757040e+01 -4.045392e-01 2.457622e-03 1.757505e+01 > Total dipole moment: 12 7.068355e+00 5.423478e-02 2.660458e-02 7.068613e+00 1.796597e+01 1.378511e-01 6.762210e-02 1.796663e+01 > Total dipole moment: 13 7.031834e+00 -3.311281e-01 -4.661403e-04 7.039626e+00 1.787314e+01 -8.416438e-01 -1.184811e-03 1.789295e+01 > Total dipole moment: 14 7.140354e+00 -2.104109e-01 1.152757e-02 7.143463e+00 1.814897e+01 -5.348113e-01 2.930017e-02 1.815687e+01 > Total dipole moment: 15 6.910845e+00 -1.580894e-01 9.804493e-04 6.912653e+00 1.756562e+01 -4.018231e-01 2.492054e-03 1.757022e+01 > Total dipole moment: 16 7.967627e+00 -1.912070e-01 2.223459e-04 7.969921e+00 2.025169e+01 -4.859998e-01 5.651470e-04 2.025752e+01 > Total dipole moment: 17 6.992570e+00 -1.399174e-01 6.811727e-03 6.993973e+00 1.777334e+01 -3.556345e-01 1.731369e-02 1.777691e+01 > Total dipole moment: 18 7.083529e+00 -1.502418e-01 4.390325e-03 7.085123e+00 1.800454e+01 -3.818767e-01 1.115910e-02 1.800859e+01 > Total dipole moment: 19 6.911107e+00 -1.581401e-01 9.689030e-04 6.912916e+00 1.756629e+01 -4.019521e-01 2.462706e-03 1.757088e+01 > Total dipole moment: 20 6.911109e+00 -1.581341e-01 9.662933e-04 6.912918e+00 1.756629e+01 -4.019369e-01 2.456073e-03 1.757089e+01 > Total dipole moment: 21 7.018984e+00 -5.123576e-01 -1.297427e-02 7.037671e+00 1.784048e+01 -1.302283e+00 -3.297732e-02 1.788798e+01 > Total dipole moment: 22 6.910894e+00 -1.581133e-01 9.743778e-04 6.912703e+00 1.756574e+01 -4.018839e-01 2.476622e-03 1.757034e+01 > Total dipole moment: 23 6.910883e+00 -1.581175e-01 9.767885e-04 6.912692e+00 1.756572e+01 -4.018948e-01 2.482749e-03 1.757031e+01 > Total dipole moment: 24 6.910928e+00 -1.580570e-01 9.821520e-04 6.912736e+00 1.756583e+01 -4.017409e-01 2.496382e-03 1.757042e+01 > Total dipole moment: 25 6.927293e+00 -1.268068e-01 3.950523e-03 6.928455e+00 1.760743e+01 -3.223108e-01 1.004123e-02 1.761038e+01 > Total dipole moment: 26 7.064980e+00 1.451072e-01 3.016016e-02 7.066535e+00 1.795739e+01 3.688258e-01 7.665950e-02 1.796134e+01 > Total dipole moment: 27 6.914632e+00 -1.582676e-01 9.203148e-04 6.916443e+00 1.757524e+01 -4.022762e-01 2.339207e-03 1.757985e+01 > Total dipole moment: 28 6.911693e+00 -1.582654e-01 9.535669e-04 6.913505e+00 1.756777e+01 -4.022707e-01 2.423726e-03 1.757238e+01 > Total dipole moment: 29 6.912453e+00 -1.585102e-01 8.599165e-04 6.914270e+00 1.756971e+01 -4.028927e-01 2.185690e-03 1.757433e+01 > Total dipole moment: 30 7.072730e+00 -2.138978e-01 -1.889165e-02 7.075989e+00 1.797709e+01 -5.436740e-01 -4.801780e-02 1.798537e+01 > Total dipole moment: 31 6.210154e+00 -1.517231e-01 -4.954367e-03 6.212009e+00 1.578464e+01 -3.856418e-01 -1.259275e-02 1.578936e+01 > Total dipole moment: 32 6.219941e+00 -1.472692e-01 -4.191212e-03 6.221686e+00 1.580952e+01 -3.743211e-01 -1.065300e-02 1.581395e+01 > Total dipole moment: 33 6.302995e+00 -2.590318e-01 -4.206392e-02 6.308456e+00 1.602062e+01 -6.583933e-01 -1.069158e-01 1.603450e+01 > Total dipole moment: 34 6.314915e+00 -2.545119e-01 -4.007259e-02 6.320169e+00 1.605092e+01 -6.469049e-01 -1.018544e-01 1.606427e+01 > Total dipole moment: 35 6.305216e+00 -3.734067e-01 -6.313064e-03 6.316267e+00 1.602626e+01 -9.491053e-01 -1.604621e-02 1.605435e+01 > Total dipole moment: 36 6.162862e+00 -4.776550e-01 -9.764991e-03 6.181352e+00 1.566444e+01 -1.214078e+00 -2.482014e-02 1.571143e+01 > Total dipole moment: 37 6.236539e+00 1.189645e-01 3.062077e-02 6.237749e+00 1.585170e+01 3.023776e-01 7.783026e-02 1.585478e+01 > Total dipole moment: 38 6.233326e+00 1.916837e-01 3.596957e-02 6.236376e+00 1.584354e+01 4.872114e-01 9.142556e-02 1.585129e+01 > Total dipole moment: 39 6.790158e+00 -1.506688e-01 -8.600668e-04 6.791829e+00 1.725886e+01 -3.829619e-01 -2.186072e-03 1.726311e+01 > Total dipole moment: 40 6.908882e+00 -1.681841e-01 1.812628e-04 6.910929e+00 1.756063e+01 -4.274815e-01 4.607241e-04 1.756583e+01 > Total dipole moment: 41 6.873527e+00 -1.608405e-01 -1.844380e-03 6.875409e+00 1.747077e+01 -4.088159e-01 -4.687947e-03 1.747555e+01 > Total dipole moment: 42 6.645976e+00 -1.328204e-01 -7.166669e-03 6.647307e+00 1.689239e+01 -3.375958e-01 -1.821586e-02 1.689577e+01 > Total dipole moment: 43 7.500184e+00 -1.689753e-01 3.147933e-03 7.502088e+00 1.906357e+01 -4.294926e-01 8.001249e-03 1.906841e+01 > Total dipole moment: 44 7.333863e+00 -1.678510e-01 1.759142e-03 7.335784e+00 1.864082e+01 -4.266348e-01 4.471294e-03 1.864571e+01 > Total dipole moment: 45 7.331244e+00 -1.555886e-01 -5.070373e-04 7.332895e+00 1.863417e+01 -3.954668e-01 -1.288761e-03 1.863836e+01 > Total dipole moment: 46 6.395109e+00 -1.569449e-01 -5.297263e-03 6.397036e+00 1.625475e+01 -3.989143e-01 -1.346430e-02 1.625965e+01 > Total dipole moment: 47 6.458131e+00 -2.611522e-01 -4.175492e-02 6.463544e+00 1.641494e+01 -6.637829e-01 -1.061304e-01 1.642869e+01 > Total dipole moment: 48 6.312312e+00 -4.979317e-01 -1.159756e-02 6.331931e+00 1.604430e+01 -1.265616e+00 -2.947807e-02 1.609417e+01 > Total dipole moment: 49 6.374641e+00 2.299070e-01 3.859337e-02 6.378903e+00 1.620273e+01 5.843655e-01 9.809459e-02 1.621356e+01 < Electronic dipole moment: 0 1.574196e-01 -1.575642e-02 4.902767e-03 1.582821e-01 4.001207e-01 -4.004884e-02 1.246159e-02 4.023130e-01 < Electronic dipole moment: 1 2.556961e-01 -7.622066e-03 1.666030e-02 2.563516e-01 6.499148e-01 -1.937336e-02 4.234627e-02 6.515810e-01 < Electronic dipole moment: 2 1.703109e-01 -1.847122e-02 5.038010e-03 1.713837e-01 4.328873e-01 -4.694916e-02 1.280535e-02 4.356140e-01 < Electronic dipole moment: 3 2.849262e-01 -8.108576e-03 1.481297e-02 2.854262e-01 7.242103e-01 -2.060995e-02 3.765082e-02 7.254812e-01 < Electronic dipole moment: 4 2.030357e-01 -1.850258e-02 3.356010e-03 2.039046e-01 5.160653e-01 -4.702889e-02 8.530129e-03 5.182739e-01 < Electronic dipole moment: 5 2.284298e-01 -3.136360e-02 -4.972745e-03 2.306264e-01 5.806106e-01 -7.971832e-02 -1.263946e-02 5.861941e-01 < Electronic dipole moment: 6 2.480752e-01 -2.955378e-02 -5.243439e-03 2.498844e-01 6.305443e-01 -7.511823e-02 -1.332750e-02 6.351429e-01 < Electronic dipole moment: 7 -1.389563e-01 -1.040591e-02 1.390349e-02 1.400373e-01 -3.531917e-01 -2.644918e-02 3.533916e-02 3.559394e-01 < Electronic dipole moment: 8 5.631304e-01 -2.318964e-03 2.013895e-02 5.634952e-01 1.431335e+00 -5.894220e-03 5.118813e-02 1.432262e+00 < Electronic dipole moment: 9 -8.106948e-02 -1.115129e-02 1.235931e-02 8.276088e-02 -2.060581e-01 -2.834376e-02 3.141423e-02 2.103572e-01 < Electronic dipole moment: 10 5.743915e-04 1.073730e-02 1.411295e-02 1.774246e-02 1.459958e-03 2.729151e-02 3.587154e-02 4.509685e-02 < Electronic dipole moment: 11 5.061045e-01 5.847392e-03 1.395406e-02 5.063306e-01 1.286390e+00 1.486259e-02 3.546768e-02 1.286964e+00 < Electronic dipole moment: 12 4.839338e-01 -6.513904e-03 1.586646e-02 4.842376e-01 1.230037e+00 -1.655669e-02 4.032852e-02 1.230810e+00 < Electronic dipole moment: 13 3.035931e-01 -4.158616e-02 1.595972e-02 3.068435e-01 7.716569e-01 -1.057015e-01 4.056557e-02 7.799185e-01 < Electronic dipole moment: 14 -1.401026e-01 -1.014827e-01 -1.469229e-02 1.736184e-01 -3.561054e-01 -2.579433e-01 -3.734408e-02 4.412940e-01 < Electronic dipole moment: 15 7.166689e-01 6.842749e-02 -1.124009e-02 7.200159e-01 1.821591e+00 1.739254e-01 -2.856947e-02 1.830098e+00 < Electronic dipole moment: 16 2.929373e-01 -2.349757e-02 1.981888e-02 2.945457e-01 7.445725e-01 -5.972487e-02 5.037457e-02 7.486607e-01 < Electronic dipole moment: 17 1.875436e-01 8.207420e-03 1.844762e-02 1.886273e-01 4.766883e-01 2.086118e-02 4.688917e-02 4.794429e-01 < Electronic dipole moment: 18 3.689606e-01 -6.089373e-04 1.012889e-02 3.691001e-01 9.378044e-01 -1.547765e-03 2.574508e-02 9.381590e-01 < Electronic dipole moment: 19 2.331117e-02 2.778547e-02 1.898999e-02 4.093975e-02 5.925109e-02 7.062364e-02 4.826776e-02 1.040585e-01 < Electronic dipole moment: 20 3.816164e-01 -2.854798e-02 1.592579e-02 3.830140e-01 9.699723e-01 -7.256173e-02 4.047934e-02 9.735246e-01 < Electronic dipole moment: 21 1.467264e-02 -4.423633e-02 9.404448e-03 4.754559e-02 3.729414e-02 -1.124376e-01 2.390373e-02 1.208489e-01 < Electronic dipole moment: 22 6.784604e-02 2.986248e-03 -1.037019e-02 6.869893e-02 1.724475e-01 7.590286e-03 -2.635839e-02 1.746153e-01 < Electronic dipole moment: 23 7.661597e-02 -4.144393e-02 8.458362e-03 8.751657e-02 1.947384e-01 -1.053400e-01 2.149902e-02 2.224450e-01 < Electronic dipole moment: 24 1.224482e-01 -1.359828e-04 -9.813326e-03 1.228409e-01 3.112323e-01 -3.456338e-04 -2.494299e-02 3.122304e-01 < Electronic dipole moment: 25 1.443498e-01 -2.247364e-02 -2.017806e-04 1.460889e-01 3.669007e-01 -5.712231e-02 -5.128753e-04 3.713210e-01 < Electronic dipole moment: 26 -2.617824e-01 -2.652705e-02 -3.833218e-03 2.631510e-01 -6.653847e-01 -6.742506e-02 -9.743069e-03 6.688631e-01 < Electronic dipole moment: 27 2.929469e-01 -2.977677e-02 8.285646e-03 2.945729e-01 7.445970e-01 -7.568502e-02 2.106002e-02 7.487299e-01 < Electronic dipole moment: 28 -1.242180e-01 -4.154334e-02 1.773999e-03 1.309928e-01 -3.157307e-01 -1.055927e-01 4.509057e-03 3.329505e-01 < Electronic dipole moment: 29 -1.670641e-01 1.070993e-02 1.332764e-02 1.679368e-01 -4.246348e-01 2.722192e-02 3.387549e-02 4.268527e-01 < Electronic dipole moment: 30 1.885299e-01 3.703618e-02 8.146604e-03 1.923059e-01 4.791953e-01 9.413660e-02 2.070661e-02 4.887930e-01 < Electronic dipole moment: 31 4.231357e-01 2.190558e-03 5.442462e-03 4.231764e-01 1.075504e+00 5.567845e-03 1.383336e-02 1.075607e+00 < Electronic dipole moment: 32 2.388705e-01 -2.633959e-02 6.551164e-03 2.404076e-01 6.071483e-01 -6.694857e-02 1.665140e-02 6.110552e-01 < Electronic dipole moment: 33 1.458888e-01 -3.420305e-02 1.481539e-02 1.505752e-01 3.708124e-01 -8.693551e-02 3.765698e-02 3.827240e-01 < Electronic dipole moment: 34 2.060375e-01 8.732491e-03 -3.218129e-03 2.062476e-01 5.236951e-01 2.219578e-02 -8.179670e-03 5.242291e-01 < Electronic dipole moment: 35 1.266853e-01 -3.946250e-03 2.275450e-03 1.267672e-01 3.220021e-01 -1.003037e-02 5.783617e-03 3.222102e-01 < Electronic dipole moment: 36 1.665932e-01 -2.799273e-02 5.272645e-04 1.689295e-01 4.234377e-01 -7.115044e-02 1.340173e-03 4.293759e-01 < Electronic dipole moment: 37 1.740333e-01 -2.432848e-02 -1.231753e-03 1.757299e-01 4.423487e-01 -6.183683e-02 -3.130805e-03 4.466609e-01 < Electronic dipole moment: 38 -4.209255e-01 -1.313511e-01 -2.117660e-02 4.414519e-01 -1.069886e+00 -3.338613e-01 -5.382555e-02 1.122059e+00 < Electronic dipole moment: 39 7.569553e-01 9.114481e-02 -1.588285e-02 7.625883e-01 1.923989e+00 2.316670e-01 -4.037018e-02 1.938307e+00 < Electronic dipole moment: 40 5.243141e-01 -7.645572e-02 3.138416e-02 5.307878e-01 1.332674e+00 -1.943311e-01 7.977060e-02 1.349128e+00 < Electronic dipole moment: 41 -1.631692e-01 4.671799e-02 2.647107e-02 1.717774e-01 -4.147348e-01 1.187453e-01 6.728277e-02 4.366146e-01 < Electronic dipole moment: 42 2.834721e-01 -1.868321e-02 4.885658e-03 2.841291e-01 7.205143e-01 -4.748801e-02 1.241811e-02 7.221843e-01 < Electronic dipole moment: 43 1.036760e-01 -6.268737e-02 -1.689644e-02 1.223270e-01 2.635181e-01 -1.593354e-01 -4.294648e-02 3.109244e-01 < Electronic dipole moment: 44 1.368675e-01 -6.439978e-02 -1.883371e-02 1.524295e-01 3.478827e-01 -1.636879e-01 -4.787053e-02 3.874373e-01 < Electronic dipole moment: 45 -2.730935e-01 -1.284525e-01 -3.693840e-02 3.040470e-01 -6.941347e-01 -3.264937e-01 -9.388806e-02 7.728105e-01 < Electronic dipole moment: 46 4.811982e-01 1.826439e-02 -3.221010e-02 4.826207e-01 1.223084e+00 4.642346e-02 -8.186993e-02 1.226700e+00 < Electronic dipole moment: 47 -7.839824e-02 -1.131090e-02 9.597335e-03 7.978928e-02 -1.992685e-01 -2.874943e-02 2.439400e-02 2.028042e-01 < Electronic dipole moment: 48 3.453524e-01 -8.931352e-02 1.392966e-02 3.569863e-01 8.777983e-01 -2.270124e-01 3.540567e-02 9.073688e-01 < Electronic dipole moment: 49 2.311214e-01 -5.332580e-02 -1.162363e-02 2.374781e-01 5.874521e-01 -1.355407e-01 -2.954434e-02 6.036092e-01 > Electronic dipole moment: 0 6.939098e+00 -1.472922e-01 1.495293e-02 6.940677e+00 1.763743e+01 -3.743795e-01 3.800657e-02 1.764145e+01 > Electronic dipole moment: 1 8.248820e+00 -1.739782e-01 2.356710e-02 8.250688e+00 2.096641e+01 -4.422085e-01 5.990160e-02 2.097116e+01 > Electronic dipole moment: 2 6.940295e+00 -1.473166e-01 1.496080e-02 6.941874e+00 1.764047e+01 -3.744415e-01 3.802658e-02 1.764449e+01 > Electronic dipole moment: 3 8.162611e+00 -1.627204e-01 2.032774e-02 8.164258e+00 2.074729e+01 -4.135940e-01 5.166798e-02 2.075148e+01 > Electronic dipole moment: 4 8.026042e+00 -1.717438e-01 2.171074e-02 8.027909e+00 2.040017e+01 -4.365293e-01 5.518321e-02 2.040491e+01 > Electronic dipole moment: 5 6.939860e+00 -1.473063e-01 1.495711e-02 6.941439e+00 1.763937e+01 -3.744154e-01 3.801718e-02 1.764338e+01 > Electronic dipole moment: 6 7.264342e+00 -1.644583e-01 1.565582e-02 7.266220e+00 1.846412e+01 -4.180113e-01 3.979313e-02 1.846889e+01 > Electronic dipole moment: 7 7.083085e+00 -1.507890e-01 1.583987e-02 7.084707e+00 1.800341e+01 -3.832675e-01 4.026093e-02 1.800753e+01 > Electronic dipole moment: 8 7.010830e+00 -1.481175e-01 1.506158e-02 7.012410e+00 1.781976e+01 -3.764773e-01 3.828274e-02 1.782377e+01 > Electronic dipole moment: 9 7.301316e+00 -2.663469e-01 -1.984018e-02 7.306199e+00 1.855810e+01 -6.769865e-01 -5.042872e-02 1.857051e+01 > Electronic dipole moment: 10 6.956886e+00 -1.495019e-01 1.486945e-02 6.958508e+00 1.768264e+01 -3.799959e-01 3.779439e-02 1.768677e+01 > Electronic dipole moment: 11 6.941031e+00 -1.483425e-01 1.494314e-02 6.942632e+00 1.764235e+01 -3.770492e-01 3.798167e-02 1.764642e+01 > Electronic dipole moment: 12 7.096662e+00 6.505019e-02 4.058081e-02 7.097076e+00 1.803792e+01 1.653411e-01 1.031462e-01 1.803897e+01 > Electronic dipole moment: 13 7.060142e+00 -3.203127e-01 1.351009e-02 7.067417e+00 1.794509e+01 -8.141538e-01 3.433924e-02 1.796359e+01 > Electronic dipole moment: 14 7.168661e+00 -1.995955e-01 2.550381e-02 7.171485e+00 1.822092e+01 -5.073213e-01 6.482422e-02 1.822810e+01 > Electronic dipole moment: 15 6.939152e+00 -1.472740e-01 1.495668e-02 6.940731e+00 1.763757e+01 -3.743331e-01 3.801611e-02 1.764158e+01 > Electronic dipole moment: 16 7.995935e+00 -1.803916e-01 1.419858e-02 7.997982e+00 2.032364e+01 -4.585098e-01 3.608920e-02 2.032885e+01 > Electronic dipole moment: 17 7.020877e+00 -1.291020e-01 2.078796e-02 7.022095e+00 1.784529e+01 -3.281445e-01 5.283774e-02 1.784839e+01 > Electronic dipole moment: 18 7.111836e+00 -1.394264e-01 1.836656e-02 7.113226e+00 1.807649e+01 -3.543867e-01 4.668315e-02 1.808002e+01 > Electronic dipole moment: 19 6.939414e+00 -1.473247e-01 1.494514e-02 6.940994e+00 1.763824e+01 -3.744621e-01 3.798676e-02 1.764225e+01 > Electronic dipole moment: 20 6.939416e+00 -1.473187e-01 1.494253e-02 6.940995e+00 1.763824e+01 -3.744469e-01 3.798013e-02 1.764225e+01 > Electronic dipole moment: 21 7.047291e+00 -5.015422e-01 1.001962e-03 7.065116e+00 1.791243e+01 -1.274793e+00 2.546734e-03 1.795774e+01 > Electronic dipole moment: 22 6.939201e+00 -1.472979e-01 1.495061e-02 6.940781e+00 1.763769e+01 -3.743939e-01 3.800067e-02 1.764171e+01 > Electronic dipole moment: 23 6.939191e+00 -1.473021e-01 1.495302e-02 6.940770e+00 1.763767e+01 -3.744048e-01 3.800680e-02 1.764168e+01 > Electronic dipole moment: 24 6.939236e+00 -1.472416e-01 1.495839e-02 6.940814e+00 1.763778e+01 -3.742509e-01 3.802043e-02 1.764179e+01 > Electronic dipole moment: 25 6.955600e+00 -1.159914e-01 1.792676e-02 6.956590e+00 1.767938e+01 -2.948208e-01 4.556528e-02 1.768189e+01 > Electronic dipole moment: 26 7.093287e+00 1.559226e-01 4.413640e-02 7.095138e+00 1.802934e+01 3.963158e-01 1.121836e-01 1.803405e+01 > Electronic dipole moment: 27 6.942939e+00 -1.474522e-01 1.489655e-02 6.944521e+00 1.764719e+01 -3.747862e-01 3.786326e-02 1.765121e+01 > Electronic dipole moment: 28 6.940000e+00 -1.474500e-01 1.492980e-02 6.941583e+00 1.763972e+01 -3.747807e-01 3.794778e-02 1.764375e+01 > Electronic dipole moment: 29 6.940760e+00 -1.476948e-01 1.483615e-02 6.942347e+00 1.764166e+01 -3.754027e-01 3.770974e-02 1.764569e+01 > Electronic dipole moment: 30 7.101037e+00 -2.030824e-01 -4.915419e-03 7.103942e+00 1.804904e+01 -5.161840e-01 -1.249375e-02 1.805642e+01 > Electronic dipole moment: 31 6.238461e+00 -1.409077e-01 9.021868e-03 6.240059e+00 1.585659e+01 -3.581517e-01 2.293130e-02 1.586065e+01 > Electronic dipole moment: 32 6.248249e+00 -1.364538e-01 9.785023e-03 6.249746e+00 1.588147e+01 -3.468311e-01 2.487105e-02 1.588527e+01 > Electronic dipole moment: 33 6.331302e+00 -2.482164e-01 -2.808769e-02 6.336228e+00 1.609257e+01 -6.309033e-01 -7.139179e-02 1.610509e+01 > Electronic dipole moment: 34 6.343223e+00 -2.436965e-01 -2.609635e-02 6.347956e+00 1.612287e+01 -6.194148e-01 -6.633032e-02 1.613490e+01 > Electronic dipole moment: 35 6.333524e+00 -3.625913e-01 7.663170e-03 6.343899e+00 1.609821e+01 -9.216153e-01 1.947784e-02 1.612459e+01 > Electronic dipole moment: 36 6.191169e+00 -4.668396e-01 4.211244e-03 6.208746e+00 1.573639e+01 -1.186588e+00 1.070392e-02 1.578106e+01 > Electronic dipole moment: 37 6.264846e+00 1.297799e-01 4.459701e-02 6.266349e+00 1.592365e+01 3.298676e-01 1.133543e-01 1.592747e+01 > Electronic dipole moment: 38 6.261633e+00 2.024991e-01 4.994581e-02 6.265106e+00 1.591549e+01 5.147015e-01 1.269496e-01 1.592431e+01 > Electronic dipole moment: 39 6.818465e+00 -1.398534e-01 1.311617e-02 6.819912e+00 1.733081e+01 -3.554719e-01 3.333798e-02 1.733449e+01 > Electronic dipole moment: 40 6.937189e+00 -1.573687e-01 1.415750e-02 6.938988e+00 1.763258e+01 -3.999914e-01 3.598478e-02 1.763715e+01 > Electronic dipole moment: 41 6.901834e+00 -1.500251e-01 1.213185e-02 6.903475e+00 1.754272e+01 -3.813258e-01 3.083611e-02 1.754689e+01 > Electronic dipole moment: 42 6.674283e+00 -1.220050e-01 6.809565e-03 6.675402e+00 1.696434e+01 -3.101058e-01 1.730819e-02 1.696718e+01 > Electronic dipole moment: 43 7.528491e+00 -1.581599e-01 1.712417e-02 7.530172e+00 1.913552e+01 -4.020025e-01 4.352530e-02 1.913979e+01 > Electronic dipole moment: 44 7.362170e+00 -1.570356e-01 1.573538e-02 7.363861e+00 1.871277e+01 -3.991448e-01 3.999535e-02 1.871707e+01 > Electronic dipole moment: 45 7.359551e+00 -1.447732e-01 1.346920e-02 7.360987e+00 1.870612e+01 -3.679768e-01 3.423529e-02 1.870977e+01 > Electronic dipole moment: 46 6.423416e+00 -1.461295e-01 8.678971e-03 6.425084e+00 1.632670e+01 -3.714243e-01 2.205975e-02 1.633094e+01 > Electronic dipole moment: 47 6.486439e+00 -2.503368e-01 -2.777869e-02 6.491327e+00 1.648689e+01 -6.362929e-01 -7.060639e-02 1.649931e+01 > Electronic dipole moment: 48 6.340619e+00 -4.871163e-01 2.378671e-03 6.359304e+00 1.611625e+01 -1.238126e+00 6.045980e-03 1.616374e+01 > Electronic dipole moment: 49 6.402949e+00 2.407224e-01 5.256961e-02 6.407688e+00 1.627468e+01 6.118555e-01 1.336186e-01 1.628672e+01 < Transition dipole moment: 0 -> 1 1.811567e-02 2.223908e-02 6.033716e-01 6.040530e-01 4.604545e-02 5.652612e-02 1.533618e+00 1.535350e+00 < Transition dipole moment: 0 -> 2 7.607239e-02 6.038154e-01 -1.916294e-02 6.088902e-01 1.933568e-01 1.534746e+00 -4.870736e-02 1.547645e+00 < Transition dipole moment: 0 -> 3 -4.746991e-03 -9.692722e-03 1.859337e-03 1.095171e-02 -1.206565e-02 -2.463645e-02 4.725964e-03 2.783647e-02 < Transition dipole moment: 0 -> 4 -1.400288e-03 3.721136e-02 -9.492634e-03 3.842859e-02 -3.559179e-03 9.458187e-02 -2.412787e-02 9.767575e-02 < Transition dipole moment: 0 -> 5 7.528975e-01 -6.459152e-02 -6.726167e-03 7.556930e-01 1.913675e+00 -1.641753e-01 -1.709622e-02 1.920780e+00 < Transition dipole moment: 0 -> 6 7.839048e-02 6.019610e-03 8.904229e-03 7.912388e-02 1.992488e-01 1.530033e-02 2.263230e-02 2.011129e-01 < Transition dipole moment: 0 -> 7 -1.424728e-03 -1.822414e-02 3.318477e-02 3.788639e-02 -3.621297e-03 -4.632116e-02 8.434729e-02 9.629761e-02 < Transition dipole moment: 0 -> 8 -1.255020e-03 -3.152104e-03 2.089147e-03 3.984390e-03 -3.189942e-03 -8.011851e-03 5.310083e-03 1.012731e-02 < Transition dipole moment: 0 -> 9 5.826239e-02 1.569150e-01 8.788965e-03 1.676129e-01 1.480883e-01 3.988382e-01 2.233932e-02 4.260295e-01 < Transition dipole moment: 0 -> 10 -3.649265e-02 -4.627285e-02 -1.166794e-01 1.307172e-01 -9.275509e-02 -1.176139e-01 -2.965695e-01 3.322499e-01 < Transition dipole moment: 0 -> 11 1.218785e-01 5.954985e-01 -6.048017e-02 6.108442e-01 3.097842e-01 1.513606e+00 -1.537253e-01 1.552611e+00 < Transition dipole moment: 0 -> 12 -1.171452e-02 -7.607288e-02 -7.344751e-01 7.384971e-01 -2.977536e-02 -1.933580e-01 -1.866850e+00 1.877073e+00 < Transition dipole moment: 0 -> 13 -6.730509e-01 -5.323113e-02 -3.027325e-02 6.758310e-01 -1.710725e+00 -1.353001e-01 -7.694695e-02 1.717791e+00 < Transition dipole moment: 0 -> 14 2.788758e-01 1.064358e-02 -4.818375e-02 2.832078e-01 7.088318e-01 2.705328e-02 -1.224709e-01 7.198427e-01 < Transition dipole moment: 0 -> 15 3.417557e-02 1.746027e-02 2.182353e-02 4.414858e-02 8.686566e-02 4.437958e-02 5.546988e-02 1.122145e-01 < Transition dipole moment: 0 -> 16 -6.760662e-02 3.614635e-02 -9.400422e-03 7.723718e-02 -1.718389e-01 9.187487e-02 -2.389349e-02 1.963174e-01 < Transition dipole moment: 0 -> 17 1.941708e-01 -1.257708e-02 3.250073e-03 1.946049e-01 4.935331e-01 -3.196775e-02 8.260863e-03 4.946363e-01 < Transition dipole moment: 0 -> 18 4.961068e-02 -4.410529e-02 -8.896417e-01 8.921148e-01 1.260978e-01 -1.121045e-01 -2.261244e+00 2.267530e+00 < Transition dipole moment: 0 -> 19 1.369307e-01 1.143401e-02 -4.544777e-02 1.447282e-01 3.480431e-01 2.906236e-02 -1.155167e-01 3.678624e-01 < Transition dipole moment: 0 -> 20 1.825709e-01 -9.618440e-01 6.588422e-02 9.812322e-01 4.640490e-01 -2.444764e+00 1.674610e-01 2.494044e+00 < Transition dipole moment: 0 -> 21 -1.225673e-02 8.341237e-03 5.184223e-03 1.570605e-02 -3.115352e-02 2.120131e-02 1.317698e-02 3.992080e-02 < Transition dipole moment: 0 -> 22 -3.579727e-02 1.528628e-03 7.588174e-03 3.662460e-02 -9.098760e-02 3.885385e-03 1.928722e-02 9.309048e-02 < Transition dipole moment: 0 -> 23 5.431576e-03 -5.739525e-02 8.639144e-01 8.658359e-01 1.380569e-02 -1.458842e-01 2.195852e+00 2.200736e+00 < Transition dipole moment: 0 -> 24 4.232354e-02 8.159927e-01 9.110275e-02 8.221527e-01 1.075757e-01 2.074047e+00 2.315601e-01 2.089704e+00 < Transition dipole moment: 0 -> 25 8.039252e-01 2.042512e-01 3.151769e-03 8.294722e-01 2.043374e+00 5.191547e-01 8.011000e-03 2.108309e+00 < Transition dipole moment: 0 -> 26 -1.971983e-02 6.999882e-02 -1.356632e-01 1.539260e-01 -5.012283e-02 1.779193e-01 -3.448216e-01 3.912410e-01 < Transition dipole moment: 0 -> 27 2.269159e-02 -8.647885e-02 1.320995e-01 1.595111e-01 5.767628e-02 -2.198074e-01 3.357635e-01 4.054368e-01 < Transition dipole moment: 0 -> 28 -9.137149e-02 2.938256e-01 3.811951e-01 4.898897e-01 -2.322432e-01 7.468305e-01 9.689015e-01 1.245176e+00 < Transition dipole moment: 0 -> 29 1.494332e-02 -5.356020e-02 7.009222e-01 7.031244e-01 3.798213e-02 -1.361365e-01 1.781567e+00 1.787164e+00 < Transition dipole moment: 0 -> 30 1.713802e-01 -7.857566e-01 8.492151e-02 8.087004e-01 4.356050e-01 -1.997194e+00 2.158490e-01 2.055512e+00 < Transition dipole moment: 0 -> 31 -8.744140e-03 -4.570735e-02 -2.280263e-01 2.327265e-01 -2.222539e-02 -1.161765e-01 -5.795852e-01 5.915318e-01 < Transition dipole moment: 0 -> 32 7.488184e-02 -1.881677e-02 -1.168956e-02 7.808974e-02 1.903307e-01 -4.782748e-02 -2.971190e-02 1.984844e-01 < Transition dipole moment: 0 -> 33 -4.406041e-03 2.996212e-03 2.026076e-03 5.700480e-03 -1.119904e-02 7.615612e-03 5.149772e-03 1.448918e-02 < Transition dipole moment: 0 -> 34 1.038593e-04 2.234302e-03 2.187975e-03 3.128918e-03 2.639840e-04 5.679031e-03 5.561280e-03 7.952919e-03 < Transition dipole moment: 0 -> 35 1.000005e+00 -1.815330e-02 -4.598099e-03 1.000180e+00 2.541759e+00 -4.614109e-02 -1.168720e-02 2.542204e+00 < Transition dipole moment: 0 -> 36 -8.595872e-03 -5.865407e-03 -3.477759e-03 1.097209e-02 -2.184853e-02 -1.490838e-02 -8.839582e-03 2.788828e-02 < Transition dipole moment: 0 -> 37 1.693829e-01 3.075458e-02 7.093665e-03 1.722984e-01 4.305284e-01 7.817037e-02 1.803030e-02 4.379389e-01 < Transition dipole moment: 0 -> 38 -1.348962e-02 2.127656e-02 2.267161e-01 2.281115e-01 -3.428719e-02 5.407964e-02 5.762549e-01 5.798016e-01 < Transition dipole moment: 0 -> 39 6.659232e-03 1.559560e-02 -2.109105e-01 2.115912e-01 1.692608e-02 3.964008e-02 -5.360812e-01 5.378112e-01 < Transition dipole moment: 0 -> 40 1.102480e-02 -5.425127e-02 -2.774942e-02 6.192557e-02 2.802226e-02 -1.378930e-01 -7.053199e-02 1.573991e-01 < Transition dipole moment: 0 -> 41 -3.797894e-02 3.305241e-01 -1.414139e-02 3.329993e-01 -9.653285e-02 8.401086e-01 -3.594384e-02 8.464000e-01 < Transition dipole moment: 0 -> 42 6.197460e-02 5.633170e-03 3.519172e-03 6.232951e-02 1.575237e-01 1.431809e-02 8.944846e-03 1.584258e-01 < Transition dipole moment: 0 -> 43 7.480806e-01 4.911432e-03 3.694477e-03 7.481059e-01 1.901432e+00 1.248362e-02 9.390426e-03 1.901496e+00 < Transition dipole moment: 0 -> 44 5.968931e-02 3.735013e-03 1.107801e-03 5.981631e-02 1.517151e-01 9.493457e-03 2.815749e-03 1.520379e-01 < Transition dipole moment: 0 -> 45 8.856151e-03 -2.238112e-03 -1.562266e-02 1.809719e-02 2.251010e-02 -5.688714e-03 -3.970886e-02 4.599847e-02 < Transition dipole moment: 0 -> 46 7.545008e-03 -1.573242e-03 -6.137654e-02 6.185856e-02 1.917750e-02 -3.998782e-03 -1.560036e-01 1.572288e-01 < Transition dipole moment: 0 -> 47 3.860362e-03 7.398506e-03 2.020809e-02 2.186338e-02 9.812063e-03 1.880513e-02 5.136385e-02 5.557117e-02 < Transition dipole moment: 0 -> 48 1.924047e-02 -6.142614e-02 8.117262e-04 6.437411e-02 4.890440e-02 -1.561297e-01 2.063203e-03 1.636227e-01 < Transition dipole moment: 0 -> 49 9.893189e-02 1.005440e-02 3.090074e-03 9.948949e-02 2.514598e-01 2.555574e-02 7.854187e-03 2.528771e-01 > Transition dipole moment: 0 -> 1 -1.088033e-03 3.902811e-04 7.192458e-03 7.284750e-03 -2.765504e-03 9.919957e-04 1.828141e-02 1.851599e-02 > Transition dipole moment: 0 -> 2 1.762809e-06 1.054046e-05 2.167976e-04 2.170609e-04 4.480614e-06 2.679117e-05 5.510447e-04 5.517138e-04 > Transition dipole moment: 0 -> 3 -3.047121e-02 -4.703551e-03 6.058196e-03 3.142164e-02 -7.745010e-02 -1.195524e-02 1.539840e-02 7.986587e-02 > Transition dipole moment: 0 -> 4 -1.356495e-01 4.630525e-03 1.900278e-03 1.357418e-01 -3.447866e-01 1.176962e-02 4.830026e-03 3.450212e-01 > Transition dipole moment: 0 -> 5 -2.166340e-03 1.951727e-04 2.896558e-04 2.194316e-03 -5.506289e-03 4.960796e-04 7.362317e-04 5.577397e-03 > Transition dipole moment: 0 -> 6 -7.447119e-03 -1.263575e-02 -1.697686e-01 1.704009e-01 -1.892869e-02 -3.211687e-02 -4.315087e-01 4.331161e-01 > Transition dipole moment: 0 -> 7 -4.729813e-02 8.708200e-03 -5.256922e-03 4.837956e-02 -1.202199e-01 2.213404e-02 -1.336176e-02 1.229686e-01 > Transition dipole moment: 0 -> 8 1.687185e-04 2.659780e-03 8.286664e-03 8.704694e-03 4.288397e-04 6.760488e-03 2.106260e-02 2.212513e-02 > Transition dipole moment: 0 -> 9 -1.128995e-02 2.305393e-02 4.641498e-01 4.648592e-01 -2.869619e-02 5.859726e-02 1.179751e+00 1.181554e+00 > Transition dipole moment: 0 -> 10 2.869612e-03 2.122775e-02 2.548202e-02 3.328942e-02 7.293828e-03 5.395557e-02 6.476885e-02 8.461328e-02 > Transition dipole moment: 0 -> 11 -1.218791e-02 -1.463000e-02 6.570301e-05 1.904170e-02 -3.097859e-02 -3.718575e-02 1.670004e-04 4.839918e-02 > Transition dipole moment: 0 -> 12 -4.088923e-03 -4.931234e-02 1.566523e-01 1.642813e-01 -1.039301e-02 -1.253395e-01 3.981704e-01 4.175616e-01 > Transition dipole moment: 0 -> 13 6.384949e-02 1.886954e-01 1.033607e-01 2.244240e-01 1.622893e-01 4.796159e-01 2.627167e-01 5.704290e-01 > Transition dipole moment: 0 -> 14 -7.294641e-03 -1.544216e-01 3.467117e-01 3.796159e-01 -1.854113e-02 -3.925006e-01 8.812535e-01 9.648877e-01 > Transition dipole moment: 0 -> 15 6.452207e-04 -1.913011e-03 -4.138308e-04 2.060868e-03 1.639988e-03 -4.862391e-03 -1.051853e-03 5.238206e-03 > Transition dipole moment: 0 -> 16 6.984234e-04 -1.630415e-03 8.174051e-02 8.175975e-02 1.775216e-03 -4.144103e-03 2.077637e-01 2.078126e-01 > Transition dipole moment: 0 -> 17 9.371746e-02 -6.589740e-03 -1.185173e-03 9.395633e-02 2.382061e-01 -1.674945e-02 -3.012410e-03 2.388132e-01 > Transition dipole moment: 0 -> 18 5.537865e-01 -1.622275e-02 1.264993e-04 5.540240e-01 1.407585e+00 -4.123412e-02 3.215292e-04 1.408189e+00 > Transition dipole moment: 0 -> 19 -4.346216e-04 -1.410946e-03 4.376111e-03 4.618443e-03 -1.104698e-03 -3.586268e-03 1.112297e-02 1.173891e-02 > Transition dipole moment: 0 -> 20 -4.599188e-03 4.877462e-03 1.037495e-03 6.783699e-03 -1.168997e-02 1.239727e-02 2.637050e-03 1.724245e-02 > Transition dipole moment: 0 -> 21 -5.458038e-03 1.610070e-02 1.753814e-01 1.762035e-01 -1.387295e-02 4.092390e-02 4.457751e-01 4.478646e-01 > Transition dipole moment: 0 -> 22 -1.932677e-03 1.988827e-03 -2.035376e-04 2.780666e-03 -4.912376e-03 5.055096e-03 -5.173412e-04 7.067749e-03 > Transition dipole moment: 0 -> 23 2.976506e-04 -4.433524e-04 1.042375e-03 1.171197e-03 7.565525e-04 -1.126890e-03 2.649454e-03 2.976887e-03 > Transition dipole moment: 0 -> 24 -9.142522e-04 3.538557e-03 2.219296e-03 4.275806e-03 -2.323798e-03 8.994117e-03 5.640889e-03 1.086802e-02 > Transition dipole moment: 0 -> 25 -4.540748e-03 6.037532e-02 -6.291148e-03 6.087180e-02 -1.154143e-02 1.534588e-01 -1.599051e-02 1.547207e-01 > Transition dipole moment: 0 -> 26 -4.582868e-03 1.829247e-01 -1.361453e-02 1.834879e-01 -1.164849e-02 4.649484e-01 -3.460469e-02 4.663799e-01 > Transition dipole moment: 0 -> 27 6.965080e-02 -5.000173e-03 7.058700e-05 6.983008e-02 1.770347e-01 -1.270917e-02 1.794143e-04 1.774904e-01 > Transition dipole moment: 0 -> 28 -8.487452e-04 -3.504598e-05 3.558874e-03 3.658850e-03 -2.157296e-03 -8.907802e-05 9.045758e-03 9.299870e-03 > Transition dipole moment: 0 -> 29 9.247099e-04 7.061703e-04 3.462226e-03 3.652502e-03 2.350379e-03 1.794906e-03 8.800102e-03 9.283736e-03 > Transition dipole moment: 0 -> 30 4.311147e-02 -1.511833e-02 5.057801e-03 4.596460e-02 1.095785e-01 -3.842698e-02 1.285565e-02 1.168304e-01 > Transition dipole moment: 0 -> 31 -9.072186e-04 6.779522e-03 -2.462840e-02 2.556057e-02 -2.305920e-03 1.723183e-02 -6.259915e-02 6.496851e-02 > Transition dipole moment: 0 -> 32 -1.753366e-02 -2.376557e-02 -7.230920e-03 3.040589e-02 -4.456613e-02 -6.040607e-02 -1.837917e-02 7.728407e-02 > Transition dipole moment: 0 -> 33 1.201022e-03 -1.111957e-02 5.419114e-02 5.533323e-02 3.052695e-03 -2.826314e-02 1.377402e-01 1.406431e-01 > Transition dipole moment: 0 -> 34 2.316309e-02 4.993130e-02 1.495960e-02 5.703905e-02 5.887473e-02 1.269127e-01 3.802351e-02 1.449788e-01 > Transition dipole moment: 0 -> 35 6.237739e-02 1.049522e-02 -8.406009e-03 6.381026e-02 1.585475e-01 2.667620e-02 -2.136595e-02 1.621895e-01 > Transition dipole moment: 0 -> 36 9.673081e-03 -1.085660e-02 3.257798e-02 3.567575e-02 2.458652e-02 -2.759473e-02 8.280498e-02 9.067872e-02 > Transition dipole moment: 0 -> 37 -2.574372e-02 3.768058e-02 2.123508e-02 5.033383e-02 -6.543402e-02 9.577451e-02 5.397419e-02 1.279358e-01 > Transition dipole moment: 0 -> 38 1.977337e-02 -3.145040e-02 1.558640e-02 4.028709e-02 5.025891e-02 -7.993896e-02 3.961667e-02 1.023996e-01 > Transition dipole moment: 0 -> 39 9.526283e-02 -2.702340e-03 3.296239e-03 9.535814e-02 2.421340e-01 -6.868665e-03 8.378206e-03 2.423763e-01 > Transition dipole moment: 0 -> 40 -2.113042e-02 2.839761e-03 2.180907e-02 3.049909e-02 -5.370819e-02 7.217954e-03 5.543313e-02 7.752097e-02 > Transition dipole moment: 0 -> 41 8.025330e-02 -2.057514e-02 -2.684018e-03 8.289229e-02 2.039836e-01 -5.229680e-02 -6.822094e-03 2.106912e-01 > Transition dipole moment: 0 -> 42 2.175491e-01 -1.884254e-02 -2.080621e-03 2.183735e-01 5.529547e-01 -4.789298e-02 -5.288413e-03 5.550501e-01 > Transition dipole moment: 0 -> 43 -4.352286e-02 2.861039e-03 9.514554e-04 4.362717e-02 -1.106241e-01 7.272037e-03 2.418359e-03 1.108892e-01 > Transition dipole moment: 0 -> 44 -1.379098e-03 3.072639e-03 7.306458e-02 7.314216e-02 -3.505318e-03 7.809871e-03 1.857117e-01 1.859089e-01 > Transition dipole moment: 0 -> 45 -9.594009e-03 8.775546e-02 3.245760e-03 8.833799e-02 -2.438554e-02 2.230522e-01 8.249902e-03 2.245328e-01 > Transition dipole moment: 0 -> 46 2.627874e-01 -2.960576e-03 1.757727e-03 2.628099e-01 6.679390e-01 -7.525036e-03 4.467696e-03 6.679963e-01 > Transition dipole moment: 0 -> 47 -5.927510e-02 -4.514107e-03 1.875001e-03 5.947630e-02 -1.506623e-01 -1.147372e-02 4.765778e-03 1.511737e-01 > Transition dipole moment: 0 -> 48 7.153388e-03 -1.601759e-03 -3.394638e-02 3.472885e-02 1.818210e-02 -4.071267e-03 -8.628310e-02 8.827195e-02 > Transition dipole moment: 0 -> 49 1.580428e-02 -3.460412e-02 2.172034e-03 3.810430e-02 4.017049e-02 -8.795491e-02 5.520762e-03 9.685150e-02 < Core kinetic: 2.776338e-02 7.554861e-01 < Core repulsion: 2.665645e+01 7.253647e+02 > Core kinetic: 8.858285e-02 2.410481e+00 > Core repulsion: 2.661203e+01 7.241559e+02 < (inc. core rep.): -4.940742e+00 -1.344455e+02 < Total: -4.912979e+00 -1.336900e+02 < Error: 1.413228e-05 3.845621e-04 > (inc. core rep.): 1.265490e+01 3.443600e+02 > Total: 1.274348e+01 3.467705e+02 > Error: 3.173931e-03 8.636774e-02 < Atom coordinates: 0 C -8.765739e-04 3.782782e-02 -5.786464e-06 -4.638629e-04 2.001762e-02 -3.062065e-06 < Atom coordinates: 1 C 2.823750e+00 -2.841227e-02 3.770325e-03 1.494264e+00 -1.503512e-02 1.995170e-03 < Atom coordinates: 2 H -6.648289e-01 1.973676e+00 1.870621e-03 -3.518123e-01 1.044424e+00 9.898897e-04 < Atom coordinates: 3 H -6.987609e-01 -9.866057e-01 -1.743218e+00 -3.697683e-01 -5.220892e-01 -9.224713e-01 < Atom coordinates: 4 H -7.025031e-01 -9.873248e-01 1.708548e+00 -3.717486e-01 -5.224698e-01 9.041246e-01 < Atom coordinates: 5 H 3.502879e+00 9.858189e-01 -1.706946e+00 1.853644e+00 5.216729e-01 -9.032767e-01 < Atom coordinates: 6 H 3.461383e+00 9.934000e-01 1.724601e+00 1.831685e+00 5.256847e-01 9.126195e-01 < Atom coordinates: 7 H 3.518292e+00 -1.971578e+00 1.536911e-05 1.861800e+00 -1.043314e+00 8.132981e-06 > Atom coordinates: 0 C -1.020984e-03 3.776058e-02 -2.080508e-05 -5.402816e-04 1.998204e-02 -1.100957e-05 > Atom coordinates: 1 C 2.823972e+00 -2.837762e-02 3.779025e-03 1.494382e+00 -1.501679e-02 1.999774e-03 > Atom coordinates: 2 H -6.672918e-01 1.978159e+00 1.921666e-03 -3.531156e-01 1.046797e+00 1.016902e-03 > Atom coordinates: 3 H -7.011329e-01 -9.884746e-01 -1.747151e+00 -3.710236e-01 -5.230782e-01 -9.245527e-01 > Atom coordinates: 4 H -7.048979e-01 -9.892029e-01 1.712521e+00 -3.730159e-01 -5.234636e-01 9.062270e-01 > Atom coordinates: 5 H 3.504971e+00 9.884726e-01 -1.711968e+00 1.854751e+00 5.230772e-01 -9.059344e-01 > Atom coordinates: 6 H 3.463398e+00 9.960845e-01 1.729637e+00 1.832751e+00 5.271052e-01 9.152845e-01 > Atom coordinates: 7 H 3.520482e+00 -1.977264e+00 -1.382715e-05 1.862959e+00 -1.046323e+00 -7.317015e-06 < Center of Mass: 1.409688e+00 4.008519e-03 9.965604e-04 7.459748e-01 2.121217e-03 5.273571e-04 > Center of Mass: 1.409688e+00 4.008524e-03 9.965613e-04 7.459748e-01 2.121219e-03 5.273575e-04 < Atom momenta: 0 C -7.428357e-02 2.836985e-03 -4.851667e-04 -6.189581e+00 2.363881e-01 -4.042588e-02 < Atom momenta: 1 C 7.429574e-02 -5.627901e-03 -7.730288e-04 6.190595e+00 -4.689375e-01 -6.441161e-02 < Atom momenta: 2 H -2.430059e-02 4.454962e-02 -1.360417e-04 -2.024815e+00 3.712039e+00 -1.133550e-02 < Atom momenta: 3 H -2.237459e-02 -2.130645e-02 -3.312836e-02 -1.864333e+00 -1.775332e+00 -2.760377e+00 < Atom momenta: 4 H -2.345034e-02 -2.238447e-02 3.383922e-02 -1.953969e+00 -1.865157e+00 2.819609e+00 < Atom momenta: 5 H 2.338588e-02 2.242558e-02 -3.453658e-02 1.948597e+00 1.868582e+00 -2.877715e+00 < Atom momenta: 6 H 2.259559e-02 2.258271e-02 3.511037e-02 1.882748e+00 1.881674e+00 2.925525e+00 < Atom momenta: 7 H 2.413189e-02 -4.307608e-02 1.095895e-04 2.010758e+00 -3.589258e+00 9.131405e-03 > Atom momenta: 0 C -8.652103e-02 -2.860353e-03 -1.757106e-03 -7.209251e+00 -2.383352e-01 -1.464086e-01 > Atom momenta: 1 C 9.318594e-02 -2.693303e-03 -3.518728e-05 7.764596e+00 -2.244159e-01 -2.931934e-03 > Atom momenta: 2 H -4.177537e-02 7.634241e-02 2.270027e-04 -3.480878e+00 6.361131e+00 1.891470e-02 > Atom momenta: 3 H -3.920494e-02 -3.455553e-02 -6.102534e-02 -3.266700e+00 -2.879294e+00 -5.084857e+00 > Atom momenta: 4 H -4.044168e-02 -3.569803e-02 6.201764e-02 -3.369750e+00 -2.974492e+00 5.167538e+00 > Atom momenta: 5 H 3.821619e-02 4.123922e-02 -7.015031e-02 3.184314e+00 3.436204e+00 -5.845183e+00 > Atom momenta: 6 H 3.688286e-02 4.161500e-02 7.082128e-02 3.073216e+00 3.467515e+00 5.901090e+00 > Atom momenta: 7 H 3.965803e-02 -8.338941e-02 -9.796684e-05 3.304453e+00 -6.948313e+00 -8.162958e-03 < Energy of MO: 0 occ -1.385877e+00 -3.771193e+01 < Energy of MO: 1 occ -9.500903e-01 -2.585348e+01 < Energy of MO: 2 occ -6.893140e-01 -1.875734e+01 < Energy of MO: 3 occ -6.823173e-01 -1.856695e+01 < Energy of MO: 4 occ -5.645657e-01 -1.536274e+01 < Energy of MO: 5 occ -4.969813e-01 -1.352366e+01 < Energy of MO: 6 occ -4.885768e-01 -1.329496e+01 < Energy of MO: 7 unocc 1.382245e-01 3.761309e+00 < Energy of MO: 8 unocc 1.629479e-01 4.434073e+00 < Energy of MO: 9 unocc 2.495726e-01 6.791271e+00 < Energy of MO: 10 unocc 2.547066e-01 6.930975e+00 < Energy of MO: 11 unocc 2.598871e-01 7.071944e+00 < Energy of MO: 12 unocc 2.620296e-01 7.130245e+00 < Energy of MO: 13 unocc 3.411599e-01 9.283509e+00 > Energy of MO: 0 occ -3.391481e+00 -9.228764e+01 > Energy of MO: 1 occ -2.909198e+00 -7.916393e+01 > Energy of MO: 2 occ -2.780678e+00 -7.566672e+01 > Energy of MO: 3 occ -2.776282e+00 -7.554709e+01 > Energy of MO: 4 occ -2.554023e+00 -6.949907e+01 > Energy of MO: 5 occ -2.288060e+00 -6.226178e+01 > Energy of MO: 6 occ -2.281427e+00 -6.208128e+01 > Energy of MO: 7 unocc -2.083525e+00 -5.669604e+01 > Energy of MO: 8 unocc -1.990291e+00 -5.415900e+01 > Energy of MO: 9 unocc -1.989444e+00 -5.413595e+01 > Energy of MO: 10 unocc -1.814601e+00 -4.937820e+01 > Energy of MO: 11 unocc -1.658915e+00 -4.514173e+01 > Energy of MO: 12 unocc -1.640654e+00 -4.464482e+01 > Energy of MO: 13 unocc -1.630568e+00 -4.437037e+01 < Electronic energy(SCF): -5.388153e+00 -1.466203e+02 > Electronic energy(SCF): 1.244464e+01 3.386385e+02 < Core repulsion energy: 2.661253e+01 7.241697e+02 > Core repulsion energy: 2.653413e+01 7.220363e+02 < Total Dipole moment(SCF): 1.296978e-01 -2.677152e-02 -9.085457e-03 1.327433e-01 3.296589e-01 -6.804643e-02 -2.309293e-02 3.373998e-01 > Total Dipole moment(SCF): 6.920736e+00 -1.577469e-01 1.142520e-03 6.922534e+00 1.759076e+01 -4.009526e-01 2.903996e-03 1.759533e+01 < Electronic Dipole moment(SCF): 1.573867e-01 -1.590048e-02 4.849520e-03 1.582621e-01 4.000371e-01 -4.041500e-02 1.232625e-02 4.022623e-01 > Electronic Dipole moment(SCF): 6.949529e+00 -1.473349e-01 1.498866e-02 6.951106e+00 1.766394e+01 -3.744880e-01 3.809739e-02 1.766795e+01 < Core Dipole moment: -2.768888e-02 -1.087104e-02 -1.393498e-02 3.284870e-02 -7.037814e-02 -2.763143e-02 -3.541918e-02 8.349309e-02 > Core Dipole moment: -2.879276e-02 -1.041198e-02 -1.384614e-02 3.360280e-02 -7.318391e-02 -2.646461e-02 -3.519339e-02 8.540981e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -5.060503e-02 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -5.166965e-02 < Mulliken charge(SCF): 0 2 H 1.000000e+00 2.292281e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 1.186639e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 1.451636e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 1.542846e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 1.562094e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 2.191973e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -5.425870e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.797415e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Excitation energies: 1 4.260392e-01 1.159321e+01 9.851030e-01 (6 -> 7) < Excitation energies: 2 4.339337e-01 1.180803e+01 9.849067e-01 (5 -> 7) < Excitation energies: 3 4.484170e-01 1.220214e+01 9.815474e-01 (6 -> 8) < Excitation energies: 4 4.551036e-01 1.238410e+01 9.781327e-01 (5 -> 8) < Excitation energies: 5 4.972442e-01 1.353081e+01 9.919761e-01 (4 -> 7) < Excitation energies: 6 5.076393e-01 1.381368e+01 9.550179e-01 (4 -> 8) < Excitation energies: 7 5.150696e-01 1.401587e+01 6.835488e-01 (6 -> 12) < Excitation energies: 8 5.189561e-01 1.412163e+01 -7.036664e-01 (6 -> 11) < Excitation energies: 9 5.333794e-01 1.451411e+01 -6.351875e-01 (6 -> 9) < Excitation energies: 10 5.357110e-01 1.457756e+01 6.658947e-01 (6 -> 12) < Excitation energies: 11 5.380455e-01 1.464108e+01 -6.315501e-01 (6 -> 10) < Excitation energies: 12 5.450164e-01 1.483077e+01 6.376375e-01 (6 -> 11) < Excitation energies: 13 5.714321e-01 1.554958e+01 6.651196e-01 (5 -> 11) < Excitation energies: 14 5.736649e-01 1.561034e+01 8.712013e-01 (4 -> 9) < Excitation energies: 15 5.776495e-01 1.571877e+01 8.812772e-01 (4 -> 10) < Excitation energies: 16 5.836649e-01 1.588246e+01 -6.676326e-01 (4 -> 11) < Excitation energies: 17 5.841445e-01 1.589551e+01 6.876769e-01 (4 -> 12) < Excitation energies: 18 6.000235e-01 1.632760e+01 7.919938e-01 (6 -> 13) < Excitation energies: 19 6.041774e-01 1.644063e+01 6.485733e-01 (5 -> 12) < Excitation energies: 20 6.135264e-01 1.669504e+01 7.710598e-01 (5 -> 13) < Excitation energies: 21 6.172666e-01 1.679681e+01 9.853694e-01 (3 -> 7) < Excitation energies: 22 6.241820e-01 1.698499e+01 9.840740e-01 (2 -> 7) < Excitation energies: 23 6.507421e-01 1.770773e+01 9.463757e-01 (3 -> 8) < Excitation energies: 24 6.568026e-01 1.787265e+01 9.442543e-01 (2 -> 8) < Excitation energies: 25 7.047397e-01 1.917710e+01 6.903446e-01 (4 -> 13) < Excitation energies: 26 7.214154e-01 1.963087e+01 -6.665994e-01 (2 -> 9) < Excitation energies: 27 7.252271e-01 1.973459e+01 -6.968227e-01 (3 -> 11) < Excitation energies: 28 7.342259e-01 1.997946e+01 5.997846e-01 (3 -> 9) < Excitation energies: 29 7.350573e-01 2.000209e+01 7.487950e-01 (3 -> 12) < Excitation energies: 30 7.360892e-01 2.003017e+01 6.233117e-01 (2 -> 12) < Excitation energies: 31 7.373973e-01 2.006576e+01 6.673651e-01 (3 -> 11) < Excitation energies: 32 7.819830e-01 2.127901e+01 6.429805e-01 (2 -> 11) < Excitation energies: 33 7.845831e-01 2.134976e+01 9.840150e-01 (3 -> 13) < Excitation energies: 34 7.932756e-01 2.158630e+01 9.474433e-01 (2 -> 13) < Excitation energies: 35 8.221722e-01 2.237262e+01 5.790518e-01 (4 -> 13) < Excitation energies: 36 9.047589e-01 2.461994e+01 9.106500e-01 (1 -> 7) < Excitation energies: 37 9.580327e-01 2.606961e+01 8.861797e-01 (1 -> 8) < Excitation energies: 38 9.994774e-01 2.719738e+01 9.951497e-01 (1 -> 9) < Excitation energies: 39 1.004601e+00 2.733681e+01 9.948695e-01 (1 -> 10) < Excitation energies: 40 1.010232e+00 2.749003e+01 9.894654e-01 (1 -> 11) < Excitation energies: 41 1.012634e+00 2.755539e+01 9.888103e-01 (1 -> 12) < Excitation energies: 42 1.084777e+00 2.951853e+01 9.740520e-01 (1 -> 13) < Excitation energies: 43 1.346355e+00 3.663647e+01 9.740831e-01 (0 -> 7) < Excitation energies: 44 1.352156e+00 3.679433e+01 9.929298e-01 (0 -> 8) < Excitation energies: 45 1.430903e+00 3.893718e+01 9.027859e-01 (0 -> 9) < Excitation energies: 46 1.438442e+00 3.914232e+01 8.926153e-01 (0 -> 10) < Excitation energies: 47 1.441397e+00 3.922273e+01 8.922421e-01 (0 -> 12) < Excitation energies: 48 1.445587e+00 3.933674e+01 9.046816e-01 (0 -> 11) < Excitation energies: 49 1.547229e+00 4.210259e+01 9.838509e-01 (0 -> 13) > Excitation energies: 1 1.396949e-01 3.801322e+00 9.662880e-01 (6 -> 7) > Excitation energies: 2 1.472068e-01 4.005734e+00 2.908577e-02 (6 -> 7) > Excitation energies: 3 2.631601e-01 7.161007e+00 9.965599e-01 (6 -> 9) > Excitation energies: 4 2.656114e-01 7.227713e+00 9.384972e-01 (6 -> 8) > Excitation energies: 5 2.706538e-01 7.364923e+00 1.925243e-02 (6 -> 8) > Excitation energies: 6 2.736608e-01 7.446748e+00 9.598234e-01 (6 -> 10) > Excitation energies: 7 2.741160e-01 7.459134e+00 3.388160e-01 (6 -> 8) > Excitation energies: 8 2.823073e-01 7.682034e+00 2.256988e-01 (5 -> 7) > Excitation energies: 9 4.156471e-01 1.131042e+01 9.791972e-01 (6 -> 11) > Excitation energies: 10 4.247050e-01 1.155690e+01 -1.064373e-01 (5 -> 7) > Excitation energies: 11 4.415640e-01 1.201566e+01 -5.919328e-02 (6 -> 12) > Excitation energies: 12 4.428806e-01 1.205149e+01 7.568406e-01 (6 -> 13) > Excitation energies: 13 4.504209e-01 1.225667e+01 7.111053e-01 (6 -> 12) > Excitation energies: 14 4.507715e-01 1.226621e+01 7.489146e-01 (5 -> 12) > Excitation energies: 15 5.460626e-01 1.485924e+01 1.076428e-02 (5 -> 13) > Excitation energies: 16 5.462067e-01 1.486316e+01 9.614008e-01 (4 -> 8) > Excitation energies: 17 5.842614e-01 1.589869e+01 4.287731e-01 (5 -> 13) > Excitation energies: 18 6.194435e-01 1.685605e+01 -6.307816e-01 (4 -> 10) > Excitation energies: 19 6.918079e-01 1.882520e+01 1.496256e-02 (6 -> 11) > Excitation energies: 20 6.961899e-01 1.894444e+01 1.499521e-02 (5 -> 11) > Excitation energies: 21 7.819861e-01 2.127909e+01 9.829040e-01 (4 -> 12) > Excitation energies: 22 7.853845e-01 2.137157e+01 9.447402e-03 (4 -> 11) > Excitation energies: 23 7.862008e-01 2.139378e+01 7.657304e-03 (6 -> 9) > Excitation energies: 24 7.897728e-01 2.149098e+01 1.441111e-01 (4 -> 13) > Excitation energies: 25 7.898870e-01 2.149409e+01 9.463389e-01 (4 -> 13) > Excitation energies: 26 7.906019e-01 2.151355e+01 1.326470e-01 (4 -> 13) > Excitation energies: 27 8.094053e-01 2.202522e+01 -5.978659e-02 (4 -> 10) > Excitation energies: 28 9.095259e-01 2.474966e+01 2.463818e-02 (4 -> 8) > Excitation energies: 29 9.098325e-01 2.475800e+01 5.071798e-02 (4 -> 11) > Excitation energies: 30 9.231459e-01 2.512028e+01 7.028001e-01 (4 -> 11) > Excitation energies: 31 9.582539e-01 2.607562e+01 9.987408e-01 (3 -> 10) > Excitation energies: 32 9.631607e-01 2.620915e+01 9.928376e-01 (2 -> 10) > Excitation energies: 33 1.113711e+00 3.030586e+01 9.987976e-01 (3 -> 11) > Excitation energies: 34 1.117642e+00 3.041282e+01 9.810260e-01 (2 -> 11) > Excitation energies: 35 1.125437e+00 3.062495e+01 8.339233e-01 (3 -> 12) > Excitation energies: 36 1.136015e+00 3.091278e+01 9.574785e-01 (2 -> 12) > Excitation energies: 37 1.140870e+00 3.104490e+01 7.601703e-01 (3 -> 13) > Excitation energies: 38 1.143452e+00 3.111515e+01 7.325880e-01 (2 -> 13) > Excitation energies: 39 1.179523e+00 3.209671e+01 3.905616e-01 (1 -> 10) > Excitation energies: 40 1.209773e+00 3.291986e+01 1.557518e-01 (4 -> 12) > Excitation energies: 41 1.217677e+00 3.313494e+01 -2.915501e-01 (1 -> 11) > Excitation energies: 42 1.231050e+00 3.349884e+01 -5.358800e-01 (1 -> 11) > Excitation energies: 43 1.301056e+00 3.540382e+01 9.974396e-01 (0 -> 7) > Excitation energies: 44 1.396783e+00 3.800870e+01 9.992788e-01 (0 -> 8) > Excitation energies: 45 1.397405e+00 3.802562e+01 9.992324e-01 (0 -> 9) > Excitation energies: 46 1.593707e+00 4.336733e+01 9.746501e-01 (0 -> 10) > Excitation energies: 47 1.711789e+00 4.658052e+01 9.913852e-01 (0 -> 11) > Excitation energies: 48 1.725180e+00 4.694491e+01 9.954871e-01 (0 -> 12) > Excitation energies: 49 1.735226e+00 4.721827e+01 9.950320e-01 (0 -> 13) < Total dipole moment: 0 1.296978e-01 -2.677152e-02 -9.085457e-03 1.327433e-01 3.296589e-01 -6.804643e-02 -2.309293e-02 3.373998e-01 < Total dipole moment: 1 2.276415e-01 -1.860704e-02 2.662238e-03 2.284162e-01 5.786071e-01 -4.729439e-02 6.766735e-03 5.805762e-01 < Total dipole moment: 2 1.422258e-01 -2.959285e-02 -8.926186e-03 1.455458e-01 3.615020e-01 -7.521755e-02 -2.268811e-02 3.699407e-01 < Total dipole moment: 3 2.575255e-01 -1.906447e-02 8.109860e-04 2.582315e-01 6.545647e-01 -4.845706e-02 2.061321e-03 6.563591e-01 < Total dipole moment: 4 1.756468e-01 -2.955574e-02 -1.061358e-02 1.784320e-01 4.464496e-01 -7.512320e-02 -2.697704e-02 4.535290e-01 < Total dipole moment: 5 2.005511e-01 -4.241012e-02 -1.897070e-02 2.058622e-01 5.097502e-01 -1.077958e-01 -4.821871e-02 5.232497e-01 < Total dipole moment: 6 2.212543e-01 -4.047827e-02 -1.924860e-02 2.257487e-01 5.623724e-01 -1.028855e-01 -4.892506e-02 5.737960e-01 < Total dipole moment: 7 -1.554907e-01 -2.327769e-02 -2.056468e-04 1.572236e-01 -3.952181e-01 -5.916599e-02 -5.227020e-04 3.996226e-01 < Total dipole moment: 8 5.232094e-01 -1.102726e-02 6.447004e-03 5.233653e-01 1.329866e+00 -2.802850e-02 1.638665e-02 1.330262e+00 < Total dipole moment: 9 -9.778308e-02 -2.282548e-02 -1.817234e-03 1.004283e-01 -2.485398e-01 -5.801659e-02 -4.618949e-03 2.552632e-01 < Total dipole moment: 10 -1.335637e-02 -8.864541e-04 -1.290505e-04 1.338638e-02 -3.394852e-02 -2.253142e-03 -3.280138e-04 3.402479e-02 < Total dipole moment: 11 4.660265e-01 -4.634536e-03 4.479224e-06 4.660496e-01 1.184522e+00 -1.177982e-02 1.138505e-05 1.184580e+00 < Total dipole moment: 12 4.433282e-01 -1.730955e-02 1.953421e-03 4.436703e-01 1.126828e+00 -4.399651e-02 4.965103e-03 1.127698e+00 < Total dipole moment: 13 2.820044e-01 -5.155032e-02 2.974897e-03 2.866928e-01 7.167838e-01 -1.310279e-01 7.561435e-03 7.287006e-01 < Total dipole moment: 14 -1.812930e-01 -1.142331e-01 -2.935295e-02 2.162821e-01 -4.608010e-01 -2.903517e-01 -7.460777e-02 5.497345e-01 < Total dipole moment: 15 6.923327e-01 5.864479e-02 -2.572168e-02 6.952880e-01 1.759734e+00 1.490602e-01 -6.537801e-02 1.767246e+00 < Total dipole moment: 16 2.749366e-01 -3.587292e-02 6.071217e-03 2.773335e-01 6.988193e-01 -9.117989e-02 1.543150e-02 7.049116e-01 < Total dipole moment: 17 1.534415e-01 -1.386900e-03 4.433420e-03 1.535118e-01 3.900094e-01 -3.525149e-03 1.126863e-02 3.901881e-01 < Total dipole moment: 18 3.349834e-01 -1.262394e-02 -3.841425e-03 3.352432e-01 8.514432e-01 -3.208687e-02 -9.763931e-03 8.521035e-01 < Total dipole moment: 19 5.212624e-03 1.604518e-02 4.738513e-03 1.752349e-02 1.324917e-02 4.078279e-02 1.204410e-02 4.454028e-02 < Total dipole moment: 20 3.502934e-01 -3.887843e-02 2.106355e-03 3.524506e-01 8.903572e-01 -9.881913e-02 5.353821e-03 8.958403e-01 < Total dipole moment: 21 -1.307077e-02 -5.528771e-02 -4.606389e-03 5.699820e-02 -3.322258e-02 -1.405274e-01 -1.170828e-02 1.448750e-01 < Total dipole moment: 22 4.015653e-02 -8.094064e-03 -2.437793e-02 4.766911e-02 1.020677e-01 -2.057306e-02 -6.196253e-02 1.211628e-01 < Total dipole moment: 23 4.939948e-02 -5.247505e-02 -5.527971e-03 7.228069e-02 1.255610e-01 -1.333783e-01 -1.405070e-02 1.837192e-01 < Total dipole moment: 24 9.506163e-02 -1.123285e-02 -2.378576e-02 9.863393e-02 2.416226e-01 -2.855106e-02 -6.045738e-02 2.507025e-01 < Total dipole moment: 25 1.216650e-01 -3.278487e-02 -1.434246e-02 1.268185e-01 3.092418e-01 -8.333083e-02 -3.645490e-02 3.223406e-01 < Total dipole moment: 26 -2.802189e-01 -3.766148e-02 -1.790932e-02 2.833051e-01 -7.122456e-01 -9.572596e-02 -4.552095e-02 7.200899e-01 < Total dipole moment: 27 2.506580e-01 -3.966769e-02 -5.315063e-03 2.538331e-01 6.371093e-01 -1.008252e-01 -1.350955e-02 6.451795e-01 < Total dipole moment: 28 -1.277550e-01 -5.583167e-02 -1.211765e-02 1.399477e-01 -3.247208e-01 -1.419100e-01 -3.079999e-02 3.557115e-01 < Total dipole moment: 29 -1.872638e-01 -2.620662e-03 -9.708475e-04 1.872846e-01 -4.759772e-01 -6.661059e-03 -2.467649e-03 4.760302e-01 < Total dipole moment: 30 1.379203e-01 2.730001e-02 -5.945943e-03 1.407219e-01 3.505585e-01 6.938971e-02 -1.511308e-02 3.576795e-01 < Total dipole moment: 31 3.894441e-01 -6.402744e-03 -8.750467e-03 3.895950e-01 9.898684e-01 -1.627415e-02 -2.224147e-02 9.902520e-01 < Total dipole moment: 32 2.033310e-01 -3.790404e-02 -7.174546e-03 2.069582e-01 5.168160e-01 -9.634247e-02 -1.823588e-02 5.260353e-01 < Total dipole moment: 33 1.176939e-01 -4.541571e-02 8.465365e-04 1.261553e-01 2.991482e-01 -1.154352e-01 2.151682e-03 3.206549e-01 < Total dipole moment: 34 1.777087e-01 -1.992717e-03 -1.734367e-02 1.785641e-01 4.516905e-01 -5.064982e-03 -4.408322e-02 4.538649e-01 < Total dipole moment: 35 1.051949e-01 -1.504995e-02 -1.185563e-02 1.069253e-01 2.673787e-01 -3.825315e-02 -3.013400e-02 2.717770e-01 < Total dipole moment: 36 1.377549e-01 -3.899549e-02 -1.339459e-02 1.437931e-01 3.501380e-01 -9.911668e-02 -3.404566e-02 3.654858e-01 < Total dipole moment: 37 1.472842e-01 -3.518188e-02 -1.520155e-02 1.521890e-01 3.743591e-01 -8.942344e-02 -3.863849e-02 3.868258e-01 < Total dipole moment: 38 -4.506131e-01 -1.434315e-01 -3.522325e-02 4.741998e-01 -1.145345e+00 -3.645667e-01 -8.952859e-02 1.205296e+00 < Total dipole moment: 39 7.309180e-01 8.134714e-02 -3.018727e-02 7.360501e-01 1.857809e+00 2.067638e-01 -7.672840e-02 1.870853e+00 < Total dipole moment: 40 4.798844e-01 -8.369447e-02 1.819444e-02 4.874678e-01 1.219745e+00 -2.127302e-01 4.624565e-02 1.239020e+00 < Total dipole moment: 41 -1.745205e-01 3.212329e-02 1.218347e-02 1.778700e-01 -4.435869e-01 8.164927e-02 3.096730e-02 4.521006e-01 < Total dipole moment: 42 2.555061e-01 -2.966153e-02 -9.083026e-03 2.573823e-01 6.494318e-01 -7.539209e-02 -2.308675e-02 6.542008e-01 < Total dipole moment: 43 7.616837e-02 -7.352073e-02 -3.079123e-02 1.102498e-01 1.936007e-01 -1.868711e-01 -7.826351e-02 2.802271e-01 < Total dipole moment: 44 1.094165e-01 -7.525446e-02 -3.272682e-02 1.367708e-01 2.781090e-01 -1.912778e-01 -8.318330e-02 3.476367e-01 < Total dipole moment: 45 -2.918158e-01 -1.381223e-01 -5.092289e-02 3.268446e-01 -7.417220e-01 -3.510720e-01 -1.294331e-01 8.307563e-01 < Total dipole moment: 46 4.477193e-01 6.260885e-03 -4.663136e-02 4.501847e-01 1.137989e+00 1.591358e-02 -1.185251e-01 1.144256e+00 < Total dipole moment: 47 -1.070662e-01 -2.293265e-02 -4.336573e-03 1.095805e-01 -2.721352e-01 -5.828900e-02 -1.102247e-02 2.785259e-01 < Total dipole moment: 48 3.161628e-01 -9.930811e-02 6.726621e-04 3.313932e-01 8.036058e-01 -2.524161e-01 1.709737e-03 8.423177e-01 < Total dipole moment: 49 2.036607e-01 -6.418696e-02 -2.553597e-02 2.150575e-01 5.176540e-01 -1.631470e-01 -6.490598e-02 5.466218e-01 > Total dipole moment: 0 6.920736e+00 -1.577469e-01 1.142520e-03 6.922534e+00 1.759076e+01 -4.009526e-01 2.903996e-03 1.759533e+01 > Total dipole moment: 1 8.227895e+00 -1.843362e-01 9.740085e-03 8.229966e+00 2.091323e+01 -4.685360e-01 2.475683e-02 2.091849e+01 > Total dipole moment: 2 6.921920e+00 -1.577710e-01 1.150310e-03 6.923718e+00 1.759377e+01 -4.010139e-01 2.923797e-03 1.759834e+01 > Total dipole moment: 3 8.144123e+00 -1.732428e-01 6.510304e-03 8.145968e+00 2.070030e+01 -4.403395e-01 1.654755e-02 2.070499e+01 > Total dipole moment: 4 8.008678e+00 -1.822000e-01 7.896321e-03 8.010755e+00 2.035603e+01 -4.631064e-01 2.007045e-02 2.036131e+01 > Total dipole moment: 5 6.921500e+00 -1.577611e-01 1.146701e-03 6.923298e+00 1.759270e+01 -4.009887e-01 2.914624e-03 1.759727e+01 > Total dipole moment: 6 7.240364e+00 -1.749110e-01 1.758239e-03 7.242477e+00 1.840317e+01 -4.445796e-01 4.469000e-03 1.840854e+01 > Total dipole moment: 7 7.063681e+00 -1.612278e-01 2.020615e-03 7.065521e+00 1.795409e+01 -4.098004e-01 5.135893e-03 1.795877e+01 > Total dipole moment: 8 6.992605e+00 -1.585713e-01 1.251113e-03 6.994403e+00 1.777343e+01 -4.030480e-01 3.180012e-03 1.777800e+01 > Total dipole moment: 9 7.278620e+00 -2.794601e-01 -3.554431e-02 7.284069e+00 1.850041e+01 -7.103169e-01 -9.034465e-02 1.851426e+01 > Total dipole moment: 10 6.938594e+00 -1.600403e-01 1.065178e-03 6.940440e+00 1.763615e+01 -4.067820e-01 2.707412e-03 1.764084e+01 > Total dipole moment: 11 6.922857e+00 -1.588041e-01 1.160239e-03 6.924679e+00 1.759615e+01 -4.036398e-01 2.949033e-03 1.760078e+01 > Total dipole moment: 12 7.074172e+00 5.773823e-02 2.660604e-02 7.074458e+00 1.798076e+01 1.467560e-01 6.762582e-02 1.798148e+01 > Total dipole moment: 13 7.038257e+00 -3.316199e-01 8.523650e-04 7.046065e+00 1.788947e+01 -8.428938e-01 2.166496e-03 1.790931e+01 > Total dipole moment: 14 7.144173e+00 -2.083804e-01 1.298217e-02 7.147223e+00 1.815868e+01 -5.296504e-01 3.299738e-02 1.816643e+01 > Total dipole moment: 15 6.920790e+00 -1.577278e-01 1.146503e-03 6.922588e+00 1.759090e+01 -4.009042e-01 2.914120e-03 1.759547e+01 > Total dipole moment: 16 7.972758e+00 -1.906482e-01 3.920028e-04 7.975037e+00 2.026473e+01 -4.845795e-01 9.963719e-04 2.027053e+01 > Total dipole moment: 17 7.001081e+00 -1.388165e-01 7.285694e-03 7.002461e+00 1.779498e+01 -3.528365e-01 1.851839e-02 1.779848e+01 > Total dipole moment: 18 7.090346e+00 -1.495236e-01 4.774320e-03 7.091924e+00 1.802187e+01 -3.800512e-01 1.213511e-02 1.802588e+01 > Total dipole moment: 19 6.921045e+00 -1.577794e-01 1.134310e-03 6.922843e+00 1.759154e+01 -4.010354e-01 2.883129e-03 1.759612e+01 > Total dipole moment: 20 6.921046e+00 -1.577734e-01 1.131775e-03 6.922844e+00 1.759155e+01 -4.010200e-01 2.876685e-03 1.759612e+01 > Total dipole moment: 21 7.026959e+00 -5.152289e-01 -1.071896e-02 7.045830e+00 1.786075e+01 -1.309582e+00 -2.724489e-02 1.790872e+01 > Total dipole moment: 22 6.920843e+00 -1.577471e-01 1.140366e-03 6.922640e+00 1.759103e+01 -4.009531e-01 2.898522e-03 1.759560e+01 > Total dipole moment: 23 6.920826e+00 -1.577527e-01 1.142818e-03 6.922624e+00 1.759099e+01 -4.009675e-01 2.904754e-03 1.759556e+01 > Total dipole moment: 24 6.924622e+00 -1.502176e-01 1.840237e-03 6.926251e+00 1.760064e+01 -3.818152e-01 4.677417e-03 1.760478e+01 > Total dipole moment: 25 7.082640e+00 1.682375e-01 3.168946e-02 7.084709e+00 1.800228e+01 4.276171e-01 8.054658e-02 1.800754e+01 > Total dipole moment: 26 6.923882e+00 -1.512792e-01 1.763607e-03 6.925535e+00 1.759876e+01 -3.845135e-01 4.482644e-03 1.760296e+01 > Total dipole moment: 27 6.924537e+00 -1.579143e-01 1.084792e-03 6.926337e+00 1.760042e+01 -4.013782e-01 2.757268e-03 1.760500e+01 > Total dipole moment: 28 6.921619e+00 -1.578994e-01 1.121897e-03 6.923420e+00 1.759300e+01 -4.013404e-01 2.851578e-03 1.759758e+01 > Total dipole moment: 29 6.922355e+00 -1.581366e-01 1.027325e-03 6.924161e+00 1.759487e+01 -4.019434e-01 2.611199e-03 1.759946e+01 > Total dipole moment: 30 7.081647e+00 -2.142411e-01 -1.950070e-02 7.084914e+00 1.799976e+01 -5.445466e-01 -4.956586e-02 1.800806e+01 > Total dipole moment: 31 6.213390e+00 -1.513266e-01 -4.853972e-03 6.215234e+00 1.579286e+01 -3.846339e-01 -1.233757e-02 1.579755e+01 > Total dipole moment: 32 6.223045e+00 -1.468966e-01 -4.099514e-03 6.224780e+00 1.581741e+01 -3.733740e-01 -1.041993e-02 1.582182e+01 > Total dipole moment: 33 6.307672e+00 -2.614656e-01 -4.390977e-02 6.313242e+00 1.603251e+01 -6.645795e-01 -1.116075e-01 1.604666e+01 > Total dipole moment: 34 6.320667e+00 -2.572493e-01 -4.168170e-02 6.326038e+00 1.606554e+01 -6.538626e-01 -1.059443e-01 1.607919e+01 > Total dipole moment: 35 6.307697e+00 -3.752448e-01 -4.837016e-03 6.318851e+00 1.603257e+01 -9.537774e-01 -1.229447e-02 1.606092e+01 > Total dipole moment: 36 6.165562e+00 -4.807259e-01 -7.492140e-03 6.184279e+00 1.567130e+01 -1.221884e+00 -1.904313e-02 1.571887e+01 > Total dipole moment: 37 6.239316e+00 1.253994e-01 3.103679e-02 6.240653e+00 1.585876e+01 3.187334e-01 7.888767e-02 1.586216e+01 > Total dipole moment: 38 6.236065e+00 1.982804e-01 3.611894e-02 6.239321e+00 1.585050e+01 5.039787e-01 9.180521e-02 1.585878e+01 > Total dipole moment: 39 6.799744e+00 -1.508123e-01 -8.907841e-04 6.801416e+00 1.728323e+01 -3.833268e-01 -2.264148e-03 1.728748e+01 > Total dipole moment: 40 6.918466e+00 -1.680463e-01 3.520248e-04 6.920506e+00 1.758499e+01 -4.271311e-01 8.947580e-04 1.759018e+01 > Total dipole moment: 41 6.879739e+00 -1.611694e-01 -2.024757e-03 6.881627e+00 1.748655e+01 -4.096518e-01 -5.146421e-03 1.749135e+01 > Total dipole moment: 42 6.647866e+00 -1.277024e-01 -6.959122e-03 6.649096e+00 1.689719e+01 -3.245873e-01 -1.768833e-02 1.690032e+01 > Total dipole moment: 43 7.506968e+00 -1.685278e-01 3.292465e-03 7.508860e+00 1.908081e+01 -4.283550e-01 8.368613e-03 1.908562e+01 > Total dipole moment: 44 7.342747e+00 -1.674627e-01 1.913377e-03 7.344657e+00 1.866341e+01 -4.256478e-01 4.863321e-03 1.866826e+01 > Total dipole moment: 45 7.340098e+00 -1.552929e-01 -3.477771e-04 7.341740e+00 1.865667e+01 -3.947153e-01 -8.839613e-04 1.866085e+01 > Total dipole moment: 46 6.398497e+00 -1.565486e-01 -5.199551e-03 6.400414e+00 1.626336e+01 -3.979070e-01 -1.321594e-02 1.626823e+01 > Total dipole moment: 47 6.462916e+00 -2.635793e-01 -4.358120e-02 6.468436e+00 1.642710e+01 -6.699520e-01 -1.107724e-01 1.644113e+01 > Total dipole moment: 48 6.315201e+00 -5.009140e-01 -9.261115e-03 6.335043e+00 1.605164e+01 -1.273197e+00 -2.353941e-02 1.610208e+01 > Total dipole moment: 49 6.377511e+00 2.369793e-01 3.861796e-02 6.382029e+00 1.621002e+01 6.023413e-01 9.815707e-02 1.622150e+01 < Electronic dipole moment: 0 1.573867e-01 -1.590048e-02 4.849520e-03 1.582621e-01 4.000371e-01 -4.041500e-02 1.232625e-02 4.022623e-01 < Electronic dipole moment: 1 2.553304e-01 -7.736001e-03 1.659721e-02 2.559862e-01 6.489852e-01 -1.966296e-02 4.218592e-02 6.506521e-01 < Electronic dipole moment: 2 1.699147e-01 -1.872181e-02 5.008791e-03 1.710163e-01 4.318801e-01 -4.758612e-02 1.273108e-02 4.346803e-01 < Electronic dipole moment: 3 2.852144e-01 -8.193431e-03 1.474596e-02 2.857128e-01 7.249428e-01 -2.082563e-02 3.748051e-02 7.262097e-01 < Electronic dipole moment: 4 2.033356e-01 -1.868470e-02 3.321393e-03 2.042193e-01 5.168278e-01 -4.749177e-02 8.442140e-03 5.190739e-01 < Electronic dipole moment: 5 2.282400e-01 -3.153908e-02 -5.035720e-03 2.304638e-01 5.801284e-01 -8.016436e-02 -1.279953e-02 5.857808e-01 < Electronic dipole moment: 6 2.489432e-01 -2.960724e-02 -5.313618e-03 2.507539e-01 6.327505e-01 -7.525410e-02 -1.350587e-02 6.373530e-01 < Electronic dipole moment: 7 -1.278018e-01 -1.240665e-02 1.372933e-02 1.291345e-01 -3.248400e-01 -3.153456e-02 3.489648e-02 3.282273e-01 < Electronic dipole moment: 8 5.508983e-01 -1.562202e-04 2.038198e-02 5.512752e-01 1.400244e+00 -3.970722e-04 5.180584e-02 1.401202e+00 < Electronic dipole moment: 9 -7.009419e-02 -1.195444e-02 1.211774e-02 7.213144e-02 -1.781617e-01 -3.038516e-02 3.080024e-02 1.833399e-01 < Electronic dipole moment: 10 1.433251e-02 9.984585e-03 1.380593e-02 2.226469e-02 3.642962e-02 2.537829e-02 3.509117e-02 5.659121e-02 < Electronic dipole moment: 11 4.937154e-01 6.236504e-03 1.393946e-02 4.939515e-01 1.254900e+00 1.585161e-02 3.543057e-02 1.255500e+00 < Electronic dipole moment: 12 4.710171e-01 -6.438514e-03 1.588840e-02 4.713290e-01 1.197206e+00 -1.636507e-02 4.038429e-02 1.197999e+00 < Electronic dipole moment: 13 3.096933e-01 -4.067928e-02 1.690987e-02 3.128109e-01 7.871620e-01 -1.033964e-01 4.298062e-02 7.950862e-01 < Electronic dipole moment: 14 -1.536041e-01 -1.033621e-01 -1.541797e-02 1.857839e-01 -3.904229e-01 -2.627203e-01 -3.918858e-02 4.722157e-01 < Electronic dipole moment: 15 7.200216e-01 6.951583e-02 -1.178671e-02 7.234656e-01 1.830113e+00 1.766917e-01 -2.995883e-02 1.838866e+00 < Electronic dipole moment: 16 3.026255e-01 -2.500188e-02 2.000619e-02 3.043149e-01 7.691975e-01 -6.354846e-02 5.085068e-02 7.734914e-01 < Electronic dipole moment: 17 1.811304e-01 9.484139e-03 1.836840e-02 1.823062e-01 4.603876e-01 2.410628e-02 4.668782e-02 4.633763e-01 < Electronic dipole moment: 18 3.626723e-01 -1.752903e-03 1.009355e-02 3.628170e-01 9.218213e-01 -4.455437e-03 2.565525e-02 9.221890e-01 < Electronic dipole moment: 19 3.290151e-02 2.691622e-02 1.867349e-02 4.642942e-02 8.362731e-02 6.841422e-02 4.746328e-02 1.180118e-01 < Electronic dipole moment: 20 3.779823e-01 -2.800739e-02 1.604133e-02 3.793578e-01 9.607354e-01 -7.118770e-02 4.077301e-02 9.642316e-01 < Electronic dipole moment: 21 1.461812e-02 -4.441667e-02 9.328588e-03 4.768179e-02 3.715555e-02 -1.128959e-01 2.371091e-02 1.211950e-01 < Electronic dipole moment: 22 6.784542e-02 2.776975e-03 -1.044295e-02 6.870056e-02 1.724459e-01 7.058367e-03 -2.654335e-02 1.746194e-01 < Electronic dipole moment: 23 7.708836e-02 -4.160401e-02 8.407005e-03 8.800106e-02 1.959391e-01 -1.057469e-01 2.136848e-02 2.236764e-01 < Electronic dipole moment: 24 1.227505e-01 -3.618081e-04 -9.850782e-03 1.231457e-01 3.120007e-01 -9.196246e-04 -2.503819e-02 3.130051e-01 < Electronic dipole moment: 25 1.493539e-01 -2.191383e-02 -4.074818e-04 1.509536e-01 3.796199e-01 -5.569940e-02 -1.035716e-03 3.836858e-01 < Electronic dipole moment: 26 -2.525300e-01 -2.679044e-02 -3.974340e-03 2.539782e-01 -6.418675e-01 -6.809453e-02 -1.010177e-02 6.455484e-01 < Electronic dipole moment: 27 2.783469e-01 -2.879665e-02 8.619914e-03 2.799653e-01 7.074875e-01 -7.319379e-02 2.190964e-02 7.116009e-01 < Electronic dipole moment: 28 -1.000661e-01 -4.496063e-02 1.817332e-03 1.097177e-01 -2.543427e-01 -1.142785e-01 4.619197e-03 2.788747e-01 < Electronic dipole moment: 29 -1.595749e-01 8.250377e-03 1.296413e-02 1.603131e-01 -4.055990e-01 2.097037e-02 3.295154e-02 4.074753e-01 < Electronic dipole moment: 30 1.656092e-01 3.817105e-02 7.989034e-03 1.701389e-01 4.209367e-01 9.702114e-02 2.030610e-02 4.324501e-01 < Electronic dipole moment: 31 4.171330e-01 4.468295e-03 5.184510e-03 4.171891e-01 1.060247e+00 1.135728e-02 1.317771e-02 1.060389e+00 < Electronic dipole moment: 32 2.310199e-01 -2.703300e-02 6.760431e-03 2.326944e-01 5.871941e-01 -6.871104e-02 1.718330e-02 5.914502e-01 < Electronic dipole moment: 33 1.453828e-01 -3.454467e-02 1.478151e-02 1.501599e-01 3.695264e-01 -8.780381e-02 3.757087e-02 3.816684e-01 < Electronic dipole moment: 34 2.053976e-01 8.878322e-03 -3.408693e-03 2.056176e-01 5.220687e-01 2.256645e-02 -8.664035e-03 5.226280e-01 < Electronic dipole moment: 35 1.328837e-01 -4.178906e-03 2.079350e-03 1.329657e-01 3.377568e-01 -1.062172e-02 5.285182e-03 3.379651e-01 < Electronic dipole moment: 36 1.654437e-01 -2.812445e-02 5.403875e-04 1.678181e-01 4.205161e-01 -7.148525e-02 1.373528e-03 4.265511e-01 < Electronic dipole moment: 37 1.749731e-01 -2.431084e-02 -1.266570e-03 1.766584e-01 4.447372e-01 -6.179201e-02 -3.219301e-03 4.490210e-01 < Electronic dipole moment: 38 -4.229243e-01 -1.325605e-01 -2.128827e-02 4.437233e-01 -1.074966e+00 -3.369352e-01 -5.410941e-02 1.127832e+00 < Electronic dipole moment: 39 7.586068e-01 9.221818e-02 -1.625229e-02 7.643642e-01 1.928187e+00 2.343953e-01 -4.130921e-02 1.942820e+00 < Electronic dipole moment: 40 5.075733e-01 -7.282343e-02 3.212941e-02 5.137764e-01 1.290123e+00 -1.850987e-01 8.166484e-02 1.305890e+00 < Electronic dipole moment: 41 -1.468316e-01 4.299433e-02 2.611845e-02 1.552102e-01 -3.732088e-01 1.092807e-01 6.638649e-02 3.945051e-01 < Electronic dipole moment: 42 2.831950e-01 -1.879049e-02 4.851951e-03 2.838591e-01 7.198099e-01 -4.776066e-02 1.233243e-02 7.214981e-01 < Electronic dipole moment: 43 1.038573e-01 -6.264969e-02 -1.685625e-02 1.224559e-01 2.639789e-01 -1.592397e-01 -4.284432e-02 3.112519e-01 < Electronic dipole moment: 44 1.371054e-01 -6.438343e-02 -1.879185e-02 1.526310e-01 3.484871e-01 -1.636464e-01 -4.776412e-02 3.879495e-01 < Electronic dipole moment: 45 -2.641269e-01 -1.272513e-01 -3.698791e-02 2.955064e-01 -6.713438e-01 -3.234405e-01 -9.401391e-02 7.511025e-01 < Electronic dipole moment: 46 4.754082e-01 1.713192e-02 -3.269638e-02 4.768391e-01 1.208367e+00 4.354502e-02 -8.310593e-02 1.212004e+00 < Electronic dipole moment: 47 -7.937732e-02 -1.206161e-02 9.598404e-03 8.086019e-02 -2.017571e-01 -3.065757e-02 2.439671e-02 2.055261e-01 < Electronic dipole moment: 48 3.438517e-01 -8.843707e-02 1.460764e-02 3.553428e-01 8.739840e-01 -2.247847e-01 3.712892e-02 9.031914e-01 < Electronic dipole moment: 49 2.313496e-01 -5.331592e-02 -1.160099e-02 2.376969e-01 5.880321e-01 -1.355156e-01 -2.948679e-02 6.041653e-01 > Electronic dipole moment: 0 6.949529e+00 -1.473349e-01 1.498866e-02 6.951106e+00 1.766394e+01 -3.744880e-01 3.809739e-02 1.766795e+01 > Electronic dipole moment: 1 8.256688e+00 -1.739242e-01 2.358623e-02 8.258553e+00 2.098641e+01 -4.420714e-01 5.995022e-02 2.099115e+01 > Electronic dipole moment: 2 6.950713e+00 -1.473590e-01 1.499645e-02 6.952291e+00 1.766695e+01 -3.745493e-01 3.811719e-02 1.767097e+01 > Electronic dipole moment: 3 8.172916e+00 -1.628309e-01 2.035645e-02 8.174563e+00 2.077348e+01 -4.138749e-01 5.174094e-02 2.077767e+01 > Electronic dipole moment: 4 8.037471e+00 -1.717881e-01 2.174246e-02 8.039336e+00 2.042922e+01 -4.366418e-01 5.526384e-02 2.043396e+01 > Electronic dipole moment: 5 6.950293e+00 -1.473491e-01 1.499284e-02 6.951871e+00 1.766589e+01 -3.745241e-01 3.810802e-02 1.766990e+01 > Electronic dipole moment: 6 7.269157e+00 -1.644991e-01 1.560438e-02 7.271034e+00 1.847636e+01 -4.181150e-01 3.966239e-02 1.848113e+01 > Electronic dipole moment: 7 7.092473e+00 -1.508159e-01 1.586676e-02 7.094094e+00 1.802727e+01 -3.833358e-01 4.032928e-02 1.803139e+01 > Electronic dipole moment: 8 7.021397e+00 -1.481593e-01 1.509726e-02 7.022977e+00 1.784662e+01 -3.765834e-01 3.837340e-02 1.785063e+01 > Electronic dipole moment: 9 7.307412e+00 -2.690481e-01 -2.169817e-02 7.312396e+00 1.857359e+01 -6.838523e-01 -5.515126e-02 1.858626e+01 > Electronic dipole moment: 10 6.967387e+00 -1.496283e-01 1.491132e-02 6.969010e+00 1.770934e+01 -3.803174e-01 3.790080e-02 1.771346e+01 > Electronic dipole moment: 11 6.951650e+00 -1.483921e-01 1.500638e-02 6.953250e+00 1.766934e+01 -3.771752e-01 3.814242e-02 1.767340e+01 > Electronic dipole moment: 12 7.102965e+00 6.815021e-02 4.045218e-02 7.103407e+00 1.805394e+01 1.732206e-01 1.028192e-01 1.805506e+01 > Electronic dipole moment: 13 7.067050e+00 -3.212079e-01 1.469851e-02 7.074361e+00 1.796265e+01 -8.164292e-01 3.735989e-02 1.798124e+01 > Electronic dipole moment: 14 7.172966e+00 -1.979685e-01 2.682831e-02 7.175747e+00 1.823186e+01 -5.031858e-01 6.819077e-02 1.823893e+01 > Electronic dipole moment: 15 6.949583e+00 -1.473158e-01 1.499265e-02 6.951161e+00 1.766408e+01 -3.744396e-01 3.810751e-02 1.766809e+01 > Electronic dipole moment: 16 8.001551e+00 -1.802362e-01 1.423815e-02 8.003593e+00 2.033792e+01 -4.581149e-01 3.618976e-02 2.034311e+01 > Electronic dipole moment: 17 7.029874e+00 -1.284046e-01 2.113184e-02 7.031079e+00 1.786816e+01 -3.263719e-01 5.371178e-02 1.787122e+01 > Electronic dipole moment: 18 7.119139e+00 -1.391116e-01 1.862046e-02 7.120522e+00 1.809505e+01 -3.535866e-01 4.732851e-02 1.809857e+01 > Electronic dipole moment: 19 6.949837e+00 -1.473675e-01 1.498045e-02 6.951416e+00 1.766473e+01 -3.745708e-01 3.807652e-02 1.766874e+01 > Electronic dipole moment: 20 6.949839e+00 -1.473614e-01 1.497792e-02 6.951417e+00 1.766473e+01 -3.745554e-01 3.807008e-02 1.766874e+01 > Electronic dipole moment: 21 7.055751e+00 -5.048169e-01 3.127179e-03 7.073788e+00 1.793393e+01 -1.283117e+00 7.948497e-03 1.797978e+01 > Electronic dipole moment: 22 6.949635e+00 -1.473351e-01 1.498651e-02 6.951213e+00 1.766421e+01 -3.744885e-01 3.809191e-02 1.766822e+01 > Electronic dipole moment: 23 6.949619e+00 -1.473407e-01 1.498896e-02 6.951196e+00 1.766417e+01 -3.745029e-01 3.809815e-02 1.766818e+01 > Electronic dipole moment: 24 6.953415e+00 -1.398057e-01 1.568638e-02 6.954838e+00 1.767382e+01 -3.553506e-01 3.987081e-02 1.767744e+01 > Electronic dipole moment: 25 7.111433e+00 1.786495e-01 4.553560e-02 7.113822e+00 1.807546e+01 4.540817e-01 1.157400e-01 1.808154e+01 > Electronic dipole moment: 26 6.952675e+00 -1.408672e-01 1.560975e-02 6.954119e+00 1.767194e+01 -3.580489e-01 3.967604e-02 1.767561e+01 > Electronic dipole moment: 27 6.953329e+00 -1.475023e-01 1.493094e-02 6.954910e+00 1.767360e+01 -3.749136e-01 3.795066e-02 1.767762e+01 > Electronic dipole moment: 28 6.950412e+00 -1.474875e-01 1.496804e-02 6.951993e+00 1.766619e+01 -3.748758e-01 3.804497e-02 1.767021e+01 > Electronic dipole moment: 29 6.951148e+00 -1.477247e-01 1.487347e-02 6.952733e+00 1.766806e+01 -3.754787e-01 3.780459e-02 1.767209e+01 > Electronic dipole moment: 30 7.110440e+00 -2.038291e-01 -5.654561e-03 7.113363e+00 1.807294e+01 -5.180820e-01 -1.437246e-02 1.808037e+01 > Electronic dipole moment: 31 6.242182e+00 -1.409146e-01 8.992171e-03 6.243779e+00 1.586605e+01 -3.581693e-01 2.285582e-02 1.587011e+01 > Electronic dipole moment: 32 6.251838e+00 -1.364846e-01 9.746628e-03 6.253335e+00 1.589059e+01 -3.469094e-01 2.477346e-02 1.589440e+01 > Electronic dipole moment: 33 6.336465e+00 -2.510537e-01 -3.006362e-02 6.341508e+00 1.610569e+01 -6.381149e-01 -7.641412e-02 1.611851e+01 > Electronic dipole moment: 34 6.349460e+00 -2.468373e-01 -2.783556e-02 6.354317e+00 1.613872e+01 -6.273980e-01 -7.075094e-02 1.615107e+01 > Electronic dipole moment: 35 6.336490e+00 -3.648328e-01 9.009127e-03 6.346990e+00 1.610575e+01 -9.273128e-01 2.289892e-02 1.613244e+01 > Electronic dipole moment: 36 6.194355e+00 -4.703139e-01 6.354002e-03 6.212187e+00 1.574448e+01 -1.195419e+00 1.615027e-02 1.578981e+01 > Electronic dipole moment: 37 6.268109e+00 1.358113e-01 4.488293e-02 6.269740e+00 1.593195e+01 3.451980e-01 1.140811e-01 1.593609e+01 > Electronic dipole moment: 38 6.264858e+00 2.086924e-01 4.996508e-02 6.268532e+00 1.592368e+01 5.304433e-01 1.269986e-01 1.593302e+01 > Electronic dipole moment: 39 6.828536e+00 -1.404004e-01 1.295536e-02 6.829992e+00 1.735641e+01 -3.568622e-01 3.292924e-02 1.736011e+01 > Electronic dipole moment: 40 6.947259e+00 -1.576343e-01 1.419817e-02 6.949061e+00 1.765817e+01 -4.006665e-01 3.608815e-02 1.766276e+01 > Electronic dipole moment: 41 6.908531e+00 -1.507574e-01 1.182139e-02 6.910186e+00 1.755974e+01 -3.831872e-01 3.004697e-02 1.756394e+01 > Electronic dipole moment: 42 6.676658e+00 -1.172905e-01 6.887021e-03 6.677692e+00 1.697038e+01 -2.981227e-01 1.750506e-02 1.697300e+01 > Electronic dipole moment: 43 7.535761e+00 -1.581158e-01 1.713861e-02 7.537439e+00 1.915400e+01 -4.018904e-01 4.356201e-02 1.915826e+01 > Electronic dipole moment: 44 7.371540e+00 -1.570507e-01 1.575952e-02 7.373230e+00 1.873659e+01 -3.991832e-01 4.005671e-02 1.874088e+01 > Electronic dipole moment: 45 7.368890e+00 -1.448809e-01 1.349837e-02 7.370327e+00 1.872985e+01 -3.682507e-01 3.430943e-02 1.873351e+01 > Electronic dipole moment: 46 6.427290e+00 -1.461367e-01 8.646592e-03 6.428957e+00 1.633655e+01 -3.714424e-01 2.197745e-02 1.634078e+01 > Electronic dipole moment: 47 6.491709e+00 -2.531674e-01 -2.973506e-02 6.496712e+00 1.650028e+01 -6.434874e-01 -7.557899e-02 1.651300e+01 > Electronic dipole moment: 48 6.343994e+00 -4.905020e-01 4.585027e-03 6.362930e+00 1.612483e+01 -1.246732e+00 1.165398e-02 1.617296e+01 > Electronic dipole moment: 49 6.406304e+00 2.473912e-01 5.246410e-02 6.411293e+00 1.628320e+01 6.288059e-01 1.333505e-01 1.629589e+01 < Transition dipole moment: 0 -> 1 1.807988e-02 2.241151e-02 6.054682e-01 6.061526e-01 4.595449e-02 5.696439e-02 1.538947e+00 1.540686e+00 < Transition dipole moment: 0 -> 2 7.586609e-02 6.062701e-01 -1.938691e-02 6.113059e-01 1.928324e-01 1.540985e+00 -4.927662e-02 1.553785e+00 < Transition dipole moment: 0 -> 3 -4.736337e-03 -9.621166e-03 1.960521e-03 1.090153e-02 -1.203857e-02 -2.445457e-02 4.983149e-03 2.770893e-02 < Transition dipole moment: 0 -> 4 -1.435026e-03 3.726443e-02 -9.446885e-03 3.847000e-02 -3.647473e-03 9.471675e-02 -2.401159e-02 9.778100e-02 < Transition dipole moment: 0 -> 5 7.536674e-01 -6.496039e-02 -6.747981e-03 7.564919e-01 1.915632e+00 -1.651129e-01 -1.715166e-02 1.922811e+00 < Transition dipole moment: 0 -> 6 7.828396e-02 6.208027e-03 9.000725e-03 7.904385e-02 1.989780e-01 1.577923e-02 2.287756e-02 2.009095e-01 < Transition dipole moment: 0 -> 7 -1.424945e-03 -1.813400e-02 3.275680e-02 3.746839e-02 -3.621851e-03 -4.609205e-02 8.325949e-02 9.523517e-02 < Transition dipole moment: 0 -> 8 -1.319456e-03 -3.517089e-03 3.145726e-03 4.899640e-03 -3.353724e-03 -8.939551e-03 7.995640e-03 1.245365e-02 < Transition dipole moment: 0 -> 9 5.895027e-02 1.604975e-01 8.592747e-03 1.711970e-01 1.498367e-01 4.079441e-01 2.184059e-02 4.351395e-01 < Transition dipole moment: 0 -> 10 -3.688041e-02 -4.804681e-02 -1.184099e-01 1.330021e-01 -9.374067e-02 -1.221228e-01 -3.009680e-01 3.380577e-01 < Transition dipole moment: 0 -> 11 1.220924e-01 5.979471e-01 -6.123970e-02 6.133495e-01 3.103279e-01 1.519830e+00 -1.556558e-01 1.558979e+00 < Transition dipole moment: 0 -> 12 -1.170657e-02 -7.634917e-02 -7.372970e-01 7.413320e-01 -2.975515e-02 -1.940603e-01 -1.874022e+00 1.884278e+00 < Transition dipole moment: 0 -> 13 -6.832962e-01 -5.308846e-02 -2.937766e-02 6.859848e-01 -1.736766e+00 -1.349374e-01 -7.467059e-02 1.743600e+00 < Transition dipole moment: 0 -> 14 2.623099e-01 9.129273e-03 -5.043271e-02 2.672701e-01 6.667254e-01 2.320430e-02 -1.281872e-01 6.793329e-01 < Transition dipole moment: 0 -> 15 3.255412e-02 1.753065e-02 1.942916e-02 4.176825e-02 8.274433e-02 4.455847e-02 4.938401e-02 1.061643e-01 < Transition dipole moment: 0 -> 16 -7.739303e-02 3.935178e-02 -9.255320e-03 8.731497e-02 -1.967135e-01 1.000223e-01 -2.352468e-02 2.219326e-01 < Transition dipole moment: 0 -> 17 1.912824e-01 -1.392038e-02 2.980077e-03 1.918114e-01 4.861915e-01 -3.538208e-02 7.574601e-03 4.875361e-01 < Transition dipole moment: 0 -> 18 4.905405e-02 -4.426746e-02 -8.930572e-01 8.954982e-01 1.246830e-01 -1.125167e-01 -2.269925e+00 2.276130e+00 < Transition dipole moment: 0 -> 19 1.366016e-01 1.230463e-02 -4.772192e-02 1.452198e-01 3.472067e-01 3.127526e-02 -1.212970e-01 3.691119e-01 < Transition dipole moment: 0 -> 20 1.819239e-01 -9.654306e-01 6.607649e-02 9.846414e-01 4.624046e-01 -2.453880e+00 1.679497e-01 2.502709e+00 < Transition dipole moment: 0 -> 21 -1.230938e-02 8.630957e-03 5.959078e-03 1.617173e-02 -3.128733e-02 2.193771e-02 1.514647e-02 4.110445e-02 < Transition dipole moment: 0 -> 22 -3.617430e-02 2.793507e-03 7.610546e-03 3.707161e-02 -9.194592e-02 7.100387e-03 1.934408e-02 9.422665e-02 < Transition dipole moment: 0 -> 23 5.405574e-03 -5.598929e-02 8.648097e-01 8.666371e-01 1.373960e-02 -1.423106e-01 2.198128e+00 2.202772e+00 < Transition dipole moment: 0 -> 24 4.182830e-02 8.171691e-01 8.969567e-02 8.231405e-01 1.063170e-01 2.077037e+00 2.279837e-01 2.092215e+00 < Transition dipole moment: 0 -> 25 8.017907e-01 2.084995e-01 3.317094e-03 8.284633e-01 2.037949e+00 5.299530e-01 8.431213e-03 2.105744e+00 < Transition dipole moment: 0 -> 26 -2.019067e-02 6.980159e-02 -1.340145e-01 1.524461e-01 -5.131958e-02 1.774180e-01 -3.406310e-01 3.874794e-01 < Transition dipole moment: 0 -> 27 2.279072e-02 -8.483774e-02 1.301667e-01 1.570357e-01 5.792824e-02 -2.156361e-01 3.308507e-01 3.991451e-01 < Transition dipole moment: 0 -> 28 -8.849230e-02 2.746977e-01 3.443906e-01 4.493268e-01 -2.249250e-01 6.982120e-01 8.753538e-01 1.142075e+00 < Transition dipole moment: 0 -> 29 7.036640e-03 -2.500943e-02 7.187704e-01 7.192398e-01 1.788536e-02 -6.356765e-02 1.826933e+00 1.828126e+00 < Transition dipole moment: 0 -> 30 1.762208e-01 -7.959420e-01 8.816199e-02 8.199695e-01 4.479086e-01 -2.023083e+00 2.240855e-01 2.084155e+00 < Transition dipole moment: 0 -> 31 -8.466823e-03 -4.646499e-02 -2.407032e-01 2.452931e-01 -2.152052e-02 -1.181023e-01 -6.118066e-01 6.234730e-01 < Transition dipole moment: 0 -> 32 7.482020e-02 -1.892500e-02 -1.177088e-02 7.806902e-02 1.901740e-01 -4.810255e-02 -2.991860e-02 1.984317e-01 < Transition dipole moment: 0 -> 33 -2.844564e-03 2.629951e-03 1.844809e-03 4.290864e-03 -7.230163e-03 6.684671e-03 4.689038e-03 1.090629e-02 < Transition dipole moment: 0 -> 34 1.423779e-03 2.000630e-03 2.057427e-03 3.203541e-03 3.618886e-03 5.085094e-03 5.229460e-03 8.142590e-03 < Transition dipole moment: 0 -> 35 1.003520e+00 -1.810755e-02 -4.558601e-03 1.003694e+00 2.550694e+00 -4.602482e-02 -1.158681e-02 2.551136e+00 < Transition dipole moment: 0 -> 36 -8.698686e-03 -5.842120e-03 -3.468111e-03 1.103745e-02 -2.210986e-02 -1.484919e-02 -8.815062e-03 2.805441e-02 < Transition dipole moment: 0 -> 37 1.652098e-01 3.106107e-02 7.190632e-03 1.682581e-01 4.199216e-01 7.894937e-02 1.827677e-02 4.276695e-01 < Transition dipole moment: 0 -> 38 -1.326825e-02 2.134745e-02 2.249724e-01 2.263721e-01 -3.372455e-02 5.425983e-02 5.718229e-01 5.753807e-01 < Transition dipole moment: 0 -> 39 6.916174e-03 1.491687e-02 -2.153077e-01 2.159346e-01 1.757916e-02 3.791490e-02 -5.472577e-01 5.488511e-01 < Transition dipole moment: 0 -> 40 1.062296e-02 -5.062789e-02 -2.848802e-02 5.905589e-02 2.700087e-02 -1.286833e-01 -7.240933e-02 1.501051e-01 < Transition dipole moment: 0 -> 41 -3.791201e-02 3.331428e-01 -1.406849e-02 3.355881e-01 -9.636272e-02 8.467648e-01 -3.575855e-02 8.529801e-01 < Transition dipole moment: 0 -> 42 6.195806e-02 5.639131e-03 3.515953e-03 6.231343e-02 1.574817e-01 1.433324e-02 8.936664e-03 1.583850e-01 < Transition dipole moment: 0 -> 43 7.477075e-01 5.013824e-03 3.704901e-03 7.477335e-01 1.900483e+00 1.274387e-02 9.416920e-03 1.900549e+00 < Transition dipole moment: 0 -> 44 6.046441e-02 3.753193e-03 1.108175e-03 6.059091e-02 1.536852e-01 9.539668e-03 2.816700e-03 1.540068e-01 < Transition dipole moment: 0 -> 45 8.832544e-03 -2.337358e-03 -1.627187e-02 1.866148e-02 2.245009e-02 -5.940973e-03 -4.135898e-02 4.743276e-02 < Transition dipole moment: 0 -> 46 7.413020e-03 -1.556670e-03 -6.259016e-02 6.304684e-02 1.884202e-02 -3.956661e-03 -1.590883e-01 1.602491e-01 < Transition dipole moment: 0 -> 47 3.882400e-03 7.831657e-03 1.962836e-02 2.148675e-02 9.868078e-03 1.990609e-02 4.989033e-02 5.461389e-02 < Transition dipole moment: 0 -> 48 1.904274e-02 -6.260543e-02 8.588625e-04 6.544313e-02 4.840182e-02 -1.591272e-01 2.183011e-03 1.663399e-01 < Transition dipole moment: 0 -> 49 9.879218e-02 1.013667e-02 3.099576e-03 9.935922e-02 2.511047e-01 2.576486e-02 7.878339e-03 2.525460e-01 > Transition dipole moment: 0 -> 1 -1.104300e-03 4.032356e-04 7.420831e-03 7.513375e-03 -2.806851e-03 1.024923e-03 1.886187e-02 1.909710e-02 > Transition dipole moment: 0 -> 2 7.308731e-07 1.090743e-05 2.227647e-04 2.230328e-04 1.857694e-06 2.772392e-05 5.662115e-04 5.668928e-04 > Transition dipole moment: 0 -> 3 -3.038609e-02 -4.715548e-03 5.928471e-03 3.131609e-02 -7.723376e-02 -1.198573e-02 1.506867e-02 7.959759e-02 > Transition dipole moment: 0 -> 4 -1.356270e-01 4.615146e-03 1.878762e-03 1.357185e-01 -3.447294e-01 1.173053e-02 4.775337e-03 3.449620e-01 > Transition dipole moment: 0 -> 5 -2.171673e-03 1.956623e-04 2.937641e-04 2.200169e-03 -5.519842e-03 4.973241e-04 7.466739e-04 5.592273e-03 > Transition dipole moment: 0 -> 6 -6.733056e-03 -1.281586e-02 -1.705009e-01 1.711144e-01 -1.711373e-02 -3.257466e-02 -4.333703e-01 4.349296e-01 > Transition dipole moment: 0 -> 7 -4.723230e-02 8.434180e-03 -7.814086e-03 4.861158e-02 -1.200526e-01 2.143755e-02 -1.986143e-02 1.235583e-01 > Transition dipole moment: 0 -> 8 1.911171e-04 2.703653e-03 8.330456e-03 8.760295e-03 4.857714e-04 6.872003e-03 2.117391e-02 2.226645e-02 > Transition dipole moment: 0 -> 9 -1.129075e-02 2.294581e-02 4.639165e-01 4.646208e-01 -2.869823e-02 5.832244e-02 1.179158e+00 1.180949e+00 > Transition dipole moment: 0 -> 10 2.873001e-03 2.155400e-02 2.544819e-02 3.347297e-02 7.302441e-03 5.478482e-02 6.468286e-02 8.507981e-02 > Transition dipole moment: 0 -> 11 -1.235192e-02 -1.665930e-02 3.077273e-03 2.096597e-02 -3.139546e-02 -4.234373e-02 7.821650e-03 5.329019e-02 > Transition dipole moment: 0 -> 12 -3.710806e-03 -4.925913e-02 1.557337e-01 1.633806e-01 -9.431930e-03 -1.252042e-01 3.958357e-01 4.152721e-01 > Transition dipole moment: 0 -> 13 6.220249e-02 1.883208e-01 1.038750e-01 2.238837e-01 1.581030e-01 4.786639e-01 2.640240e-01 5.690557e-01 > Transition dipole moment: 0 -> 14 -7.256488e-03 -1.555608e-01 3.463557e-01 3.797553e-01 -1.844416e-02 -3.953962e-01 8.803484e-01 9.652418e-01 > Transition dipole moment: 0 -> 15 6.132111e-04 -1.910272e-03 -4.599911e-04 2.058339e-03 1.558627e-03 -4.855429e-03 -1.169181e-03 5.231777e-03 > Transition dipole moment: 0 -> 16 6.806224e-04 -1.728676e-03 8.035432e-02 8.037579e-02 1.729970e-03 -4.393857e-03 2.042403e-01 2.042949e-01 > Transition dipole moment: 0 -> 17 9.205990e-02 -6.626389e-03 -1.213136e-03 9.230605e-02 2.339930e-01 -1.684260e-02 -3.083486e-03 2.346186e-01 > Transition dipole moment: 0 -> 18 5.535543e-01 -1.620101e-02 1.228796e-04 5.537913e-01 1.406995e+00 -4.117887e-02 3.123288e-04 1.407597e+00 > Transition dipole moment: 0 -> 19 -4.276996e-04 -1.396978e-03 4.337180e-03 4.576636e-03 -1.087104e-03 -3.550764e-03 1.102401e-02 1.163265e-02 > Transition dipole moment: 0 -> 20 -4.576042e-03 4.834858e-03 1.027667e-03 6.735883e-03 -1.163114e-02 1.228899e-02 2.612069e-03 1.712091e-02 > Transition dipole moment: 0 -> 21 -5.430004e-03 1.601577e-02 1.752924e-01 1.761062e-01 -1.380170e-02 4.070803e-02 4.455489e-01 4.476175e-01 > Transition dipole moment: 0 -> 22 -1.967213e-03 2.279288e-03 -2.134098e-04 3.018381e-03 -5.000158e-03 5.793374e-03 -5.424337e-04 7.671961e-03 > Transition dipole moment: 0 -> 23 3.034460e-04 -3.957460e-04 8.353184e-04 9.728572e-04 7.712829e-04 -1.005886e-03 2.123168e-03 2.472757e-03 > Transition dipole moment: 0 -> 24 -1.720617e-03 2.919234e-02 -1.602526e-06 2.924300e-02 -4.373373e-03 7.419955e-02 -4.073217e-06 7.432832e-02 > Transition dipole moment: 0 -> 25 -5.936463e-03 1.886838e-01 -1.506944e-02 1.893777e-01 -1.508899e-02 4.795865e-01 -3.830269e-02 4.813502e-01 > Transition dipole moment: 0 -> 26 2.113253e-03 2.514416e-02 -4.117122e-04 2.523617e-02 5.371354e-03 6.391010e-02 -1.046468e-03 6.414396e-02 > Transition dipole moment: 0 -> 27 6.949625e-02 -4.798131e-03 7.264062e-05 6.966173e-02 1.766419e-01 -1.219563e-02 1.846341e-04 1.770625e-01 > Transition dipole moment: 0 -> 28 -7.415263e-04 -4.572614e-05 3.590678e-03 3.666731e-03 -1.884772e-03 -1.162243e-04 9.126595e-03 9.319904e-03 > Transition dipole moment: 0 -> 29 7.295746e-04 7.584687e-04 3.380568e-03 3.540592e-03 1.854394e-03 1.927836e-03 8.592548e-03 8.999290e-03 > Transition dipole moment: 0 -> 30 4.148364e-02 -1.503146e-02 4.999623e-03 4.440533e-02 1.054409e-01 -3.820616e-02 1.270778e-02 1.128671e-01 > Transition dipole moment: 0 -> 31 -8.853691e-04 6.803103e-03 -2.474594e-02 2.567932e-02 -2.250384e-03 1.729177e-02 -6.289791e-02 6.527034e-02 > Transition dipole moment: 0 -> 32 -1.727709e-02 -2.391193e-02 -7.240577e-03 3.037604e-02 -4.391398e-02 -6.077807e-02 -1.840371e-02 7.720821e-02 > Transition dipole moment: 0 -> 33 1.250884e-03 -1.090756e-02 5.395719e-02 5.506286e-02 3.179431e-03 -2.772425e-02 1.371455e-01 1.399558e-01 > Transition dipole moment: 0 -> 34 2.411139e-02 4.978214e-02 1.479295e-02 5.725777e-02 6.128505e-02 1.265336e-01 3.759993e-02 1.455348e-01 > Transition dipole moment: 0 -> 35 6.226320e-02 9.907185e-03 -8.690000e-03 6.364255e-02 1.582573e-01 2.518156e-02 -2.208778e-02 1.617633e-01 > Transition dipole moment: 0 -> 36 9.635872e-03 -1.083334e-02 3.249172e-02 3.557981e-02 2.449195e-02 -2.753560e-02 8.258574e-02 9.043489e-02 > Transition dipole moment: 0 -> 37 -2.585384e-02 3.773982e-02 2.098166e-02 5.032838e-02 -6.571392e-02 9.592509e-02 5.333006e-02 1.279220e-01 > Transition dipole moment: 0 -> 38 1.987944e-02 -3.151857e-02 1.546417e-02 4.034542e-02 5.052850e-02 -8.011223e-02 3.930601e-02 1.025478e-01 > Transition dipole moment: 0 -> 39 9.358366e-02 -2.583612e-03 3.277476e-03 9.367666e-02 2.378660e-01 -6.566888e-03 8.330514e-03 2.381024e-01 > Transition dipole moment: 0 -> 40 -2.121867e-02 2.819421e-03 2.188450e-02 3.061230e-02 -5.393250e-02 7.166254e-03 5.562486e-02 7.780871e-02 > Transition dipole moment: 0 -> 41 8.135149e-02 -2.050442e-02 -2.778422e-03 8.394174e-02 2.067749e-01 -5.211706e-02 -7.062046e-03 2.133587e-01 > Transition dipole moment: 0 -> 42 2.137909e-01 -1.906193e-02 -2.085162e-03 2.146492e-01 5.434025e-01 -4.845060e-02 -5.299955e-03 5.455839e-01 > Transition dipole moment: 0 -> 43 -4.330563e-02 2.869868e-03 9.543046e-04 4.341110e-02 -1.100719e-01 7.294479e-03 2.425601e-03 1.103400e-01 > Transition dipole moment: 0 -> 44 -1.361506e-03 3.009007e-03 7.289485e-02 7.296963e-02 -3.460604e-03 7.648135e-03 1.852803e-01 1.854703e-01 > Transition dipole moment: 0 -> 45 -9.507619e-03 8.751733e-02 3.362643e-03 8.809645e-02 -2.416596e-02 2.224469e-01 8.546989e-03 2.239189e-01 > Transition dipole moment: 0 -> 46 2.616599e-01 -2.958601e-03 1.746857e-03 2.616825e-01 6.650733e-01 -7.520016e-03 4.440068e-03 6.651307e-01 > Transition dipole moment: 0 -> 47 -5.714431e-02 -4.582469e-03 1.848198e-03 5.735754e-02 -1.452464e-01 -1.164748e-02 4.697651e-03 1.457883e-01 > Transition dipole moment: 0 -> 48 7.118090e-03 -1.533227e-03 -3.355731e-02 3.433819e-02 1.809238e-02 -3.897076e-03 -8.529420e-02 8.727899e-02 > Transition dipole moment: 0 -> 49 1.566322e-02 -3.421179e-02 2.121289e-03 3.768664e-02 3.981194e-02 -8.695771e-02 5.391781e-03 9.578990e-02 < Core kinetic: 4.912426e-02 1.336750e+00 < Core repulsion: 2.661253e+01 7.241697e+02 > Core kinetic: 1.566540e-01 4.262807e+00 > Core repulsion: 2.653413e+01 7.220363e+02 < (inc. core rep.): -4.962114e+00 -1.350271e+02 < Total: -4.912990e+00 -1.336903e+02 < Error: 2.472993e-05 6.729411e-04 > (inc. core rep.): 1.258433e+01 3.424398e+02 > Total: 1.274098e+01 3.467026e+02 > Error: 5.667189e-03 1.542133e-01 < Atom coordinates: 0 C -1.558525e-03 3.785393e-02 -1.021888e-05 -8.247361e-04 2.003143e-02 -5.407600e-06 < Atom coordinates: 1 C 2.824432e+00 -2.846395e-02 3.763230e-03 1.494625e+00 -1.506247e-02 1.991416e-03 < Atom coordinates: 2 H -6.674859e-01 1.978546e+00 1.855722e-03 -3.532183e-01 1.047001e+00 9.820059e-04 < Atom coordinates: 3 H -7.012075e-01 -9.889352e-01 -1.746840e+00 -3.710630e-01 -5.233219e-01 -9.243879e-01 < Atom coordinates: 4 H -7.050673e-01 -9.897720e-01 1.712247e+00 -3.731056e-01 -5.237648e-01 9.060822e-01 < Atom coordinates: 5 H 3.505436e+00 9.882706e-01 -1.710721e+00 1.854997e+00 5.229703e-01 -9.052747e-01 < Atom coordinates: 6 H 3.463854e+00 9.958689e-01 1.728439e+00 1.832992e+00 5.269911e-01 9.146506e-01 < Atom coordinates: 7 H 3.520930e+00 -1.976287e+00 2.737818e-05 1.863196e+00 -1.045806e+00 1.448791e-05 > Atom coordinates: 0 C -1.815279e-03 3.773439e-02 -3.691111e-05 -9.606040e-04 1.996818e-02 -1.953252e-05 > Atom coordinates: 1 C 2.824828e+00 -2.840237e-02 3.778706e-03 1.494834e+00 -1.502988e-02 1.999605e-03 > Atom coordinates: 2 H -6.718594e-01 1.986504e+00 1.946505e-03 -3.555327e-01 1.051213e+00 1.030046e-03 > Atom coordinates: 3 H -7.054198e-01 -9.922521e-01 -1.753823e+00 -3.732921e-01 -5.250772e-01 -9.280831e-01 > Atom coordinates: 4 H -7.093199e-01 -9.931053e-01 1.719301e+00 -3.753559e-01 -5.255287e-01 9.098147e-01 > Atom coordinates: 5 H 3.509149e+00 9.929806e-01 -1.719636e+00 1.856962e+00 5.254627e-01 -9.099923e-01 > Atom coordinates: 6 H 3.467431e+00 1.000634e+00 1.737379e+00 1.834885e+00 5.295125e-01 9.193812e-01 > Atom coordinates: 7 H 3.524817e+00 -1.986379e+00 -2.453161e-05 1.865253e+00 -1.051146e+00 -1.298157e-05 < Center of Mass: 1.409688e+00 4.008523e-03 9.965621e-04 7.459748e-01 2.121219e-03 5.273579e-04 > Center of Mass: 1.409688e+00 4.008531e-03 9.965637e-04 7.459748e-01 2.121223e-03 5.273588e-04 < Atom momenta: 0 C -9.906610e-02 3.809604e-03 -6.383149e-04 -8.254553e+00 3.174303e-01 -5.318675e-02 < Atom momenta: 1 C 9.908371e-02 -7.510486e-03 -1.030132e-03 8.256020e+00 -6.258013e-01 -8.583441e-02 < Atom momenta: 2 H -3.232982e-02 5.922868e-02 -1.817894e-04 -2.693840e+00 4.935152e+00 -1.514736e-02 < Atom momenta: 3 H -2.977521e-02 -2.834103e-02 -4.405927e-02 -2.480980e+00 -2.361479e+00 -3.671181e+00 < Atom momenta: 4 H -3.120451e-02 -2.977247e-02 4.499916e-02 -2.600075e+00 -2.480752e+00 3.749496e+00 < Atom momenta: 5 H 3.111822e-02 2.982549e-02 -4.592408e-02 2.592885e+00 2.485170e+00 -3.826564e+00 < Atom momenta: 6 H 3.006715e-02 3.003375e-02 4.668773e-02 2.505306e+00 2.502523e+00 3.890194e+00 < Atom momenta: 7 H 3.210655e-02 -5.727355e-02 1.466992e-04 2.675236e+00 -4.772244e+00 1.222352e-02 > Atom momenta: 0 C -1.153852e-01 -3.787500e-03 -2.333301e-03 -9.614323e+00 -3.155884e-01 -1.944193e-01 > Atom momenta: 1 C 1.243207e-01 -3.599050e-03 -4.525439e-05 1.035886e+01 -2.998861e-01 -3.770763e-03 > Atom momenta: 2 H -5.557780e-02 1.014982e-01 3.026250e-04 -4.630948e+00 8.457208e+00 2.521583e-02 > Atom momenta: 3 H -5.216518e-02 -4.594814e-02 -8.115477e-02 -4.346595e+00 -3.828568e+00 -6.762115e+00 > Atom momenta: 4 H -5.380789e-02 -4.746327e-02 8.246903e-02 -4.483472e+00 -3.954814e+00 6.871624e+00 > Atom momenta: 5 H 5.082544e-02 5.482967e-02 -9.326914e-02 4.234963e+00 4.568610e+00 -7.771528e+00 > Atom momenta: 6 H 4.905319e-02 5.532888e-02 9.416090e-02 4.087292e+00 4.610206e+00 7.845833e+00 > Atom momenta: 7 H 5.273676e-02 -1.108588e-01 -1.300948e-04 4.394221e+00 -9.237168e+00 -1.083998e-02 < Energy of MO: 0 occ -1.382834e+00 -3.762912e+01 < Energy of MO: 1 occ -9.483738e-01 -2.580677e+01 < Energy of MO: 2 occ -6.885512e-01 -1.873658e+01 < Energy of MO: 3 occ -6.814889e-01 -1.854440e+01 < Energy of MO: 4 occ -5.646326e-01 -1.536456e+01 < Energy of MO: 5 occ -4.968232e-01 -1.351936e+01 < Energy of MO: 6 occ -4.883630e-01 -1.328914e+01 < Energy of MO: 7 unocc 1.371690e-01 3.732589e+00 < Energy of MO: 8 unocc 1.618090e-01 4.403083e+00 < Energy of MO: 9 unocc 2.484445e-01 6.760572e+00 < Energy of MO: 10 unocc 2.535387e-01 6.899194e+00 < Energy of MO: 11 unocc 2.586363e-01 7.037909e+00 < Energy of MO: 12 unocc 2.609540e-01 7.100976e+00 < Energy of MO: 13 unocc 3.405706e-01 9.267471e+00 > Energy of MO: 0 occ -3.383851e+00 -9.208001e+01 > Energy of MO: 1 occ -2.904180e+00 -7.902739e+01 > Energy of MO: 2 occ -2.776539e+00 -7.555409e+01 > Energy of MO: 3 occ -2.772172e+00 -7.543525e+01 > Energy of MO: 4 occ -2.550017e+00 -6.939006e+01 > Energy of MO: 5 occ -2.283772e+00 -6.214509e+01 > Energy of MO: 6 occ -2.277190e+00 -6.196600e+01 > Energy of MO: 7 unocc -2.080141e+00 -5.660397e+01 > Energy of MO: 8 unocc -1.987772e+00 -5.409047e+01 > Energy of MO: 9 unocc -1.986913e+00 -5.406708e+01 > Energy of MO: 10 unocc -1.811922e+00 -4.930531e+01 > Energy of MO: 11 unocc -1.656371e+00 -4.507252e+01 > Energy of MO: 12 unocc -1.638949e+00 -4.459842e+01 > Energy of MO: 13 unocc -1.628901e+00 -4.432500e+01 < Electronic energy(SCF): -5.414361e+00 -1.473334e+02 > Electronic energy(SCF): 1.235527e+01 3.362066e+02 < Core repulsion energy: 2.655647e+01 7.226442e+02 > Core repulsion energy: 2.643511e+01 7.193417e+02 < Total Dipole moment(SCF): 1.296555e-01 -2.669343e-02 -9.035257e-03 1.326828e-01 3.295515e-01 -6.784794e-02 -2.296534e-02 3.372461e-01 > Total Dipole moment(SCF): 6.933510e+00 -1.572897e-01 1.352774e-03 6.935294e+00 1.762323e+01 -3.997906e-01 3.438409e-03 1.762776e+01 < Electronic Dipole moment(SCF): 1.573457e-01 -1.608115e-02 4.783064e-03 1.582376e-01 3.999329e-01 -4.087421e-02 1.215734e-02 4.022000e-01 > Electronic Dipole moment(SCF): 6.962931e+00 -1.473949e-01 1.503255e-02 6.964507e+00 1.769801e+01 -3.746406e-01 3.820893e-02 1.770201e+01 < Core Dipole moment: -2.769017e-02 -1.061228e-02 -1.381832e-02 3.271562e-02 -7.038140e-02 -2.697373e-02 -3.512268e-02 8.315483e-02 > Core Dipole moment: -2.942093e-02 -9.894743e-03 -1.367977e-02 3.392099e-02 -7.478056e-02 -2.514993e-02 -3.477052e-02 8.621857e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -5.004918e-02 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -5.109657e-02 < Mulliken charge(SCF): 0 2 H 1.000000e+00 2.273621e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 1.168565e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 1.432381e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 1.522947e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 1.541167e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 2.175894e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -5.453310e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.798629e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Excitation energies: 1 4.250647e-01 1.156669e+01 9.850148e-01 (6 -> 7) < Excitation energies: 2 4.330299e-01 1.178344e+01 9.847772e-01 (5 -> 7) < Excitation energies: 3 4.473106e-01 1.217204e+01 9.815356e-01 (6 -> 8) < Excitation energies: 4 4.540691e-01 1.235595e+01 9.780867e-01 (5 -> 8) < Excitation energies: 5 4.963950e-01 1.350770e+01 9.919820e-01 (4 -> 7) < Excitation energies: 6 5.067381e-01 1.378916e+01 9.546059e-01 (4 -> 8) < Excitation energies: 7 5.140049e-01 1.398690e+01 6.826512e-01 (6 -> 12) < Excitation energies: 8 5.177477e-01 1.408875e+01 -7.013659e-01 (6 -> 11) < Excitation energies: 9 5.323458e-01 1.448598e+01 -6.301567e-01 (6 -> 9) < Excitation energies: 10 5.346827e-01 1.454957e+01 6.656639e-01 (6 -> 12) < Excitation energies: 11 5.368802e-01 1.460937e+01 6.264510e-01 (6 -> 10) < Excitation energies: 12 5.438300e-01 1.479849e+01 6.384327e-01 (6 -> 11) < Excitation energies: 13 5.703423e-01 1.551993e+01 6.783310e-01 (5 -> 11) < Excitation energies: 14 5.727865e-01 1.558644e+01 8.771400e-01 (4 -> 9) < Excitation energies: 15 5.767395e-01 1.569401e+01 8.844369e-01 (4 -> 10) < Excitation energies: 16 5.827954e-01 1.585880e+01 -6.842935e-01 (4 -> 11) < Excitation energies: 17 5.832581e-01 1.587139e+01 7.103478e-01 (4 -> 12) < Excitation energies: 18 5.992498e-01 1.630655e+01 7.935927e-01 (6 -> 13) < Excitation energies: 19 6.032571e-01 1.641559e+01 6.519427e-01 (5 -> 12) < Excitation energies: 20 6.127487e-01 1.667387e+01 7.732106e-01 (5 -> 13) < Excitation energies: 21 6.156582e-01 1.675305e+01 9.851752e-01 (3 -> 7) < Excitation energies: 22 6.226554e-01 1.694345e+01 9.836885e-01 (2 -> 7) < Excitation energies: 23 6.490809e-01 1.766253e+01 9.451999e-01 (3 -> 8) < Excitation energies: 24 6.552197e-01 1.782958e+01 9.430867e-01 (2 -> 8) < Excitation energies: 25 7.036136e-01 1.914645e+01 6.873401e-01 (4 -> 13) < Excitation energies: 26 7.197492e-01 1.958553e+01 -6.599491e-01 (2 -> 9) < Excitation energies: 27 7.233971e-01 1.968480e+01 -6.971739e-01 (3 -> 11) < Excitation energies: 28 7.324467e-01 1.993105e+01 6.076907e-01 (3 -> 9) < Excitation energies: 29 7.333408e-01 1.995538e+01 7.537847e-01 (3 -> 12) < Excitation energies: 30 7.344333e-01 1.998511e+01 6.476901e-01 (2 -> 12) < Excitation energies: 31 7.355672e-01 2.001596e+01 6.638419e-01 (3 -> 11) < Excitation energies: 32 7.802559e-01 2.123201e+01 6.518153e-01 (2 -> 11) < Excitation energies: 33 7.832733e-01 2.131412e+01 9.863225e-01 (3 -> 13) < Excitation energies: 34 7.919658e-01 2.155066e+01 9.518264e-01 (2 -> 13) < Excitation energies: 35 8.207833e-01 2.233483e+01 5.805965e-01 (4 -> 13) < Excitation energies: 36 9.026366e-01 2.456219e+01 9.091001e-01 (1 -> 7) < Excitation energies: 37 9.558846e-01 2.601115e+01 8.836987e-01 (1 -> 8) < Excitation energies: 38 9.967996e-01 2.712451e+01 9.951272e-01 (1 -> 9) < Excitation energies: 39 1.001884e+00 2.726286e+01 9.948020e-01 (1 -> 10) < Excitation energies: 40 1.007437e+00 2.741397e+01 9.906498e-01 (1 -> 11) < Excitation energies: 41 1.010008e+00 2.748395e+01 9.899830e-01 (1 -> 12) < Excitation energies: 42 1.082549e+00 2.945790e+01 9.739056e-01 (1 -> 13) < Excitation energies: 43 1.342547e+00 3.653286e+01 9.737131e-01 (0 -> 7) < Excitation energies: 44 1.348208e+00 3.668691e+01 9.927295e-01 (0 -> 8) < Excitation energies: 45 1.426916e+00 3.882868e+01 8.965888e-01 (0 -> 9) < Excitation energies: 46 1.434287e+00 3.902924e+01 8.882785e-01 (0 -> 10) < Excitation energies: 47 1.437392e+00 3.911373e+01 9.024894e-01 (0 -> 12) < Excitation energies: 48 1.441398e+00 3.922274e+01 9.126902e-01 (0 -> 11) < Excitation energies: 49 1.543896e+00 4.201187e+01 9.837226e-01 (0 -> 13) > Excitation energies: 1 1.393459e-01 3.791824e+00 9.661083e-01 (6 -> 7) > Excitation energies: 2 1.467987e-01 3.994628e+00 2.892032e-02 (6 -> 7) > Excitation energies: 3 2.616485e-01 7.119874e+00 9.965972e-01 (6 -> 9) > Excitation energies: 4 2.640593e-01 7.185478e+00 9.391193e-01 (6 -> 8) > Excitation energies: 5 2.690621e-01 7.321611e+00 1.931969e-02 (6 -> 8) > Excitation energies: 6 2.722513e-01 7.408395e+00 9.556989e-01 (6 -> 10) > Excitation energies: 7 2.724900e-01 7.414890e+00 3.353132e-01 (6 -> 8) > Excitation energies: 8 2.808395e-01 7.642093e+00 2.262403e-01 (5 -> 7) > Excitation energies: 9 4.140103e-01 1.126588e+01 9.787631e-01 (6 -> 11) > Excitation energies: 10 4.230125e-01 1.151085e+01 -1.068907e-01 (5 -> 7) > Excitation energies: 11 4.406043e-01 1.198955e+01 7.478497e-01 (6 -> 13) > Excitation energies: 12 4.410347e-01 1.200126e+01 1.106454e-01 (6 -> 13) > Excitation energies: 13 4.481589e-01 1.219512e+01 7.095031e-01 (6 -> 12) > Excitation energies: 14 4.484975e-01 1.220434e+01 7.472070e-01 (5 -> 12) > Excitation energies: 15 5.446132e-01 1.481980e+01 1.092701e-02 (5 -> 13) > Excitation energies: 16 5.447448e-01 1.482338e+01 9.555613e-01 (4 -> 8) > Excitation energies: 17 5.818007e-01 1.583173e+01 4.304512e-01 (5 -> 13) > Excitation energies: 18 6.180689e-01 1.681865e+01 -6.322524e-01 (4 -> 10) > Excitation energies: 19 6.910987e-01 1.880590e+01 1.485229e-02 (6 -> 11) > Excitation energies: 20 6.954518e-01 1.892436e+01 1.487385e-02 (5 -> 11) > Excitation energies: 21 7.792055e-01 2.120343e+01 9.825896e-01 (4 -> 12) > Excitation energies: 22 7.838013e-01 2.132849e+01 1.017145e-02 (4 -> 11) > Excitation energies: 23 7.846307e-01 2.135106e+01 7.580305e-03 (6 -> 9) > Excitation energies: 24 7.870640e-01 2.141727e+01 9.639544e-01 (4 -> 13) > Excitation energies: 25 7.881635e-01 2.144719e+01 -1.532071e-02 (4 -> 13) > Excitation energies: 26 7.889944e-01 2.146980e+01 5.000149e-02 (4 -> 13) > Excitation energies: 27 8.080111e-01 2.198728e+01 -5.983680e-02 (4 -> 10) > Excitation energies: 28 9.071261e-01 2.468435e+01 2.474101e-02 (4 -> 8) > Excitation energies: 29 9.074499e-01 2.469317e+01 4.908794e-02 (4 -> 11) > Excitation energies: 30 9.213711e-01 2.507198e+01 7.011120e-01 (4 -> 11) > Excitation energies: 31 9.568531e-01 2.603751e+01 9.987546e-01 (3 -> 10) > Excitation energies: 32 9.617216e-01 2.616999e+01 9.930031e-01 (2 -> 10) > Excitation energies: 33 1.112175e+00 3.026405e+01 9.988106e-01 (3 -> 11) > Excitation energies: 34 1.116042e+00 3.036929e+01 9.774356e-01 (2 -> 11) > Excitation energies: 35 1.123126e+00 3.056206e+01 8.327802e-01 (3 -> 12) > Excitation energies: 36 1.133622e+00 3.084767e+01 9.582938e-01 (2 -> 12) > Excitation energies: 37 1.138474e+00 3.097970e+01 7.608218e-01 (3 -> 13) > Excitation energies: 38 1.141031e+00 3.104927e+01 7.332030e-01 (2 -> 13) > Excitation energies: 39 1.177800e+00 3.204981e+01 3.918078e-01 (1 -> 10) > Excitation energies: 40 1.206886e+00 3.284131e+01 1.563479e-01 (4 -> 12) > Excitation energies: 41 1.214690e+00 3.305367e+01 -3.023736e-01 (1 -> 11) > Excitation energies: 42 1.227470e+00 3.340143e+01 -5.299201e-01 (1 -> 11) > Excitation energies: 43 1.296892e+00 3.529050e+01 9.974382e-01 (0 -> 7) > Excitation energies: 44 1.391705e+00 3.787052e+01 9.993165e-01 (0 -> 8) > Excitation energies: 45 1.392341e+00 3.788783e+01 9.992704e-01 (0 -> 9) > Excitation energies: 46 1.588708e+00 4.323128e+01 9.748334e-01 (0 -> 10) > Excitation energies: 47 1.706583e+00 4.643887e+01 9.915369e-01 (0 -> 11) > Excitation energies: 48 1.719353e+00 4.678634e+01 9.954429e-01 (0 -> 12) > Excitation energies: 49 1.729365e+00 4.705880e+01 9.949925e-01 (0 -> 13) < Total dipole moment: 0 1.296555e-01 -2.669343e-02 -9.035257e-03 1.326828e-01 3.295515e-01 -6.784794e-02 -2.296534e-02 3.372461e-01 < Total dipole moment: 1 2.271584e-01 -1.848968e-02 2.700061e-03 2.279256e-01 5.773791e-01 -4.699609e-02 6.862872e-03 5.793293e-01 < Total dipole moment: 2 1.417090e-01 -2.965175e-02 -8.844336e-03 1.450479e-01 3.601884e-01 -7.536724e-02 -2.248006e-02 3.686750e-01 < Total dipole moment: 3 2.579075e-01 -1.890942e-02 8.428452e-04 2.586011e-01 6.555355e-01 -4.806296e-02 2.142299e-03 6.572986e-01 < Total dipole moment: 4 1.760561e-01 -2.952569e-02 -1.053966e-02 1.788256e-01 4.474900e-01 -7.504682e-02 -2.678916e-02 4.545294e-01 < Total dipole moment: 5 2.003059e-01 -4.237116e-02 -1.893238e-02 2.056118e-01 5.091269e-01 -1.076968e-01 -4.812133e-02 5.226131e-01 < Total dipole moment: 6 2.224858e-01 -4.027813e-02 -1.922197e-02 2.269179e-01 5.655026e-01 -1.023768e-01 -4.885738e-02 5.767679e-01 < Total dipole moment: 7 -1.414402e-01 -2.542136e-02 -2.947613e-04 1.437069e-01 -3.595053e-01 -6.461466e-02 -7.492088e-04 3.652666e-01 < Total dipole moment: 8 5.082863e-01 -8.209752e-03 6.860894e-03 5.083989e-01 1.291935e+00 -2.086711e-02 1.743866e-02 1.292221e+00 < Total dipole moment: 9 -8.336385e-02 -2.344020e-02 -2.005834e-03 8.661984e-02 -2.118898e-01 -5.957906e-02 -5.098324e-03 2.201657e-01 < Total dipole moment: 10 4.367665e-03 -1.374832e-03 -4.081085e-04 4.597087e-03 1.110150e-02 -3.494474e-03 -1.037309e-03 1.168463e-02 < Total dipole moment: 11 4.500944e-01 -4.085653e-03 8.772689e-05 4.501130e-01 1.144026e+00 -1.038470e-02 2.229796e-04 1.144073e+00 < Total dipole moment: 12 4.262833e-01 -1.713231e-02 2.098214e-03 4.266326e-01 1.083504e+00 -4.354599e-02 5.333130e-03 1.084392e+00 < Total dipole moment: 13 2.847585e-01 -5.032732e-02 4.170029e-03 2.892017e-01 7.237841e-01 -1.279193e-01 1.059916e-02 7.350776e-01 < Total dipole moment: 14 -1.939371e-01 -1.159121e-01 -2.996185e-02 2.279143e-01 -4.929392e-01 -2.946191e-01 -7.615543e-02 5.793005e-01 < Total dipole moment: 15 6.958226e-01 6.016145e-02 -2.638377e-02 6.989167e-01 1.768605e+00 1.529152e-01 -6.706088e-02 1.776469e+00 < Total dipole moment: 16 2.904763e-01 -3.809458e-02 6.552217e-03 2.930368e-01 7.383172e-01 -9.682678e-02 1.665408e-02 7.448255e-01 < Total dipole moment: 17 1.424529e-01 1.042087e-03 4.359011e-03 1.425233e-01 3.620791e-01 2.648723e-03 1.107950e-02 3.622583e-01 < Total dipole moment: 18 3.267697e-01 -1.387051e-02 -3.777196e-03 3.270857e-01 8.305658e-01 -3.525533e-02 -9.600677e-03 8.313692e-01 < Total dipole moment: 19 1.833394e-02 1.512856e-02 4.434058e-03 2.417990e-02 4.660024e-02 3.845296e-02 1.127025e-02 6.145918e-02 < Total dipole moment: 20 3.451427e-01 -3.786597e-02 2.388114e-03 3.472219e-01 8.772654e-01 -9.624572e-02 6.069982e-03 8.825501e-01 < Total dipole moment: 21 -1.309988e-02 -5.525095e-02 -4.584883e-03 5.696750e-02 -3.329659e-02 -1.404339e-01 -1.165361e-02 1.447970e-01 < Total dipole moment: 22 4.018151e-02 -8.098549e-03 -2.434795e-02 4.767560e-02 1.021312e-01 -2.058446e-02 -6.188633e-02 1.211793e-01 < Total dipole moment: 23 5.002605e-02 -5.241209e-02 -5.473645e-03 7.266081e-02 1.271536e-01 -1.332183e-01 -1.391262e-02 1.846854e-01 < Total dipole moment: 24 9.546333e-02 -1.125785e-02 -2.370918e-02 9.900561e-02 2.426436e-01 -2.861459e-02 -6.026274e-02 2.516472e-01 < Total dipole moment: 25 1.287092e-01 -3.172162e-02 -1.450416e-02 1.333518e-01 3.271463e-01 -8.062834e-02 -3.686591e-02 3.389465e-01 < Total dipole moment: 26 -2.676215e-01 -3.765281e-02 -1.797900e-02 2.708546e-01 -6.802261e-01 -9.570393e-02 -4.569806e-02 6.884439e-01 < Total dipole moment: 27 2.330904e-01 -3.841759e-02 -4.753148e-03 2.362830e-01 5.924568e-01 -9.764781e-02 -1.208130e-02 6.005715e-01 < Total dipole moment: 28 -1.027481e-01 -5.878513e-02 -1.179761e-02 1.189624e-01 -2.611598e-01 -1.494169e-01 -2.998654e-02 3.023723e-01 < Total dipole moment: 29 -1.813418e-01 -5.926066e-03 -1.364928e-03 1.814437e-01 -4.609249e-01 -1.506256e-02 -3.469301e-03 4.611840e-01 < Total dipole moment: 30 1.164943e-01 2.823457e-02 -6.095560e-03 1.200220e-01 2.960991e-01 7.176513e-02 -1.549337e-02 3.050655e-01 < Total dipole moment: 31 3.816331e-01 -3.117206e-03 -9.005612e-03 3.817521e-01 9.700148e-01 -7.923149e-03 -2.288999e-02 9.703171e-01 < Total dipole moment: 32 1.920828e-01 -3.846657e-02 -6.746100e-03 1.960128e-01 4.882259e-01 -9.777228e-02 -1.714688e-02 4.982148e-01 < Total dipole moment: 33 1.172546e-01 -4.554781e-02 8.983112e-04 1.257937e-01 2.980316e-01 -1.157710e-01 2.283280e-03 3.197358e-01 < Total dipole moment: 34 1.769175e-01 -1.569319e-03 -1.745718e-02 1.777836e-01 4.496794e-01 -3.988812e-03 -4.437173e-02 4.518809e-01 < Total dipole moment: 35 1.134022e-01 -1.511764e-02 -1.199453e-02 1.150325e-01 2.882397e-01 -3.842522e-02 -3.048707e-02 2.923835e-01 < Total dipole moment: 36 1.361537e-01 -3.889753e-02 -1.325458e-02 1.422200e-01 3.460682e-01 -9.886768e-02 -3.368979e-02 3.614872e-01 < Total dipole moment: 37 1.486258e-01 -3.489399e-02 -1.512987e-02 1.534149e-01 3.777692e-01 -8.869169e-02 -3.845629e-02 3.899419e-01 < Total dipole moment: 38 -4.522383e-01 -1.445474e-01 -3.521509e-02 4.760814e-01 -1.149475e+00 -3.674030e-01 -8.950784e-02 1.210078e+00 < Total dipole moment: 39 7.320815e-01 8.281229e-02 -3.063962e-02 7.373873e-01 1.860766e+00 2.104879e-01 -7.787816e-02 1.874252e+00 < Total dipole moment: 40 4.599327e-01 -7.914452e-02 1.932851e-02 4.670926e-01 1.169033e+00 -2.011653e-01 4.912818e-02 1.187231e+00 < Total dipole moment: 41 -1.550706e-01 2.798741e-02 1.185494e-02 1.580213e-01 -3.941502e-01 7.113693e-02 3.013227e-02 4.016501e-01 < Total dipole moment: 42 2.551398e-01 -2.953427e-02 -9.006860e-03 2.570013e-01 6.485007e-01 -7.506864e-02 -2.289316e-02 6.532324e-01 < Total dipole moment: 43 7.640952e-02 -7.320531e-02 -3.061982e-02 1.101590e-01 1.942137e-01 -1.860694e-01 -7.782784e-02 2.799963e-01 < Total dipole moment: 44 1.097159e-01 -7.496803e-02 -3.255293e-02 1.368118e-01 2.788700e-01 -1.905498e-01 -8.274131e-02 3.477410e-01 < Total dipole moment: 45 -2.793556e-01 -1.361027e-01 -5.086419e-02 3.148819e-01 -7.100512e-01 -3.459386e-01 -1.292839e-01 8.003502e-01 < Total dipole moment: 46 4.387081e-01 4.840925e-03 -4.716630e-02 4.412628e-01 1.115085e+00 1.230441e-02 -1.198848e-01 1.121578e+00 < Total dipole moment: 47 -1.052238e-01 -2.404008e-02 -4.255750e-03 1.080189e-01 -2.674524e-01 -6.110379e-02 -1.081704e-02 2.745568e-01 < Total dipole moment: 48 3.117621e-01 -9.749449e-02 1.726886e-03 3.266554e-01 7.924203e-01 -2.478063e-01 4.389307e-03 8.302754e-01 < Total dipole moment: 49 2.039538e-01 -6.390936e-02 -2.538787e-02 2.152349e-01 5.183988e-01 -1.624414e-01 -6.452953e-02 5.470728e-01 > Total dipole moment: 0 6.933510e+00 -1.572897e-01 1.352774e-03 6.935294e+00 1.762323e+01 -3.997906e-01 3.438409e-03 1.762776e+01 > Total dipole moment: 1 8.237428e+00 -1.837578e-01 9.927655e-03 8.239484e+00 2.093746e+01 -4.670659e-01 2.523359e-02 2.094268e+01 > Total dipole moment: 2 6.934678e+00 -1.573134e-01 1.360458e-03 6.936462e+00 1.762620e+01 -3.998508e-01 3.457941e-03 1.763073e+01 > Total dipole moment: 3 8.156728e+00 -1.728703e-01 6.710129e-03 8.158562e+00 2.073234e+01 -4.393926e-01 1.705545e-02 2.073700e+01 > Total dipole moment: 4 8.022678e+00 -1.817438e-01 8.100167e-03 8.024741e+00 2.039162e+01 -4.619466e-01 2.058858e-02 2.039686e+01 > Total dipole moment: 5 6.934277e+00 -1.573039e-01 1.356964e-03 6.936061e+00 1.762518e+01 -3.998268e-01 3.449060e-03 1.762971e+01 > Total dipole moment: 6 7.244878e+00 -1.743692e-01 1.855801e-03 7.246976e+00 1.841465e+01 -4.432025e-01 4.716976e-03 1.841998e+01 > Total dipole moment: 7 7.076137e+00 -1.608345e-01 2.215474e-03 7.077965e+00 1.798575e+01 -4.088006e-01 5.631175e-03 1.799040e+01 > Total dipole moment: 8 7.005539e+00 -1.581131e-01 1.461279e-03 7.007323e+00 1.780631e+01 -4.018834e-01 3.714201e-03 1.781084e+01 > Total dipole moment: 9 7.285820e+00 -2.825737e-01 -3.796408e-02 7.291396e+00 1.851871e+01 -7.182310e-01 -9.649509e-02 1.853288e+01 > Total dipole moment: 10 6.951456e+00 -1.596961e-01 1.285260e-03 6.953291e+00 1.766884e+01 -4.059070e-01 3.266805e-03 1.767351e+01 > Total dipole moment: 11 7.078944e+00 5.761693e-02 2.610786e-02 7.079227e+00 1.799288e+01 1.464477e-01 6.635957e-02 1.799360e+01 > Total dipole moment: 12 6.938613e+00 -1.537526e-01 1.890524e-03 6.940317e+00 1.763620e+01 -3.908003e-01 4.805233e-03 1.764053e+01 > Total dipole moment: 13 7.046468e+00 -3.321068e-01 2.665573e-03 7.054290e+00 1.791034e+01 -8.441316e-01 6.775212e-03 1.793022e+01 > Total dipole moment: 14 7.149104e+00 -2.056693e-01 1.496920e-02 7.152077e+00 1.817121e+01 -5.227594e-01 3.804791e-02 1.817877e+01 > Total dipole moment: 15 6.933564e+00 -1.572696e-01 1.357083e-03 6.935348e+00 1.762337e+01 -3.997395e-01 3.449362e-03 1.762790e+01 > Total dipole moment: 16 7.977380e+00 -1.898734e-01 6.098310e-04 7.979639e+00 2.027648e+01 -4.826102e-01 1.550036e-03 2.028222e+01 > Total dipole moment: 17 7.011949e+00 -1.373932e-01 7.920681e-03 7.013300e+00 1.782260e+01 -3.492187e-01 2.013237e-02 1.782603e+01 > Total dipole moment: 18 7.099125e+00 -1.485975e-01 5.291811e-03 7.100682e+00 1.804418e+01 -3.776973e-01 1.345044e-02 1.804814e+01 > Total dipole moment: 19 6.933809e+00 -1.573224e-01 1.343999e-03 6.935593e+00 1.762399e+01 -3.998737e-01 3.416105e-03 1.762852e+01 > Total dipole moment: 20 6.933810e+00 -1.573162e-01 1.341562e-03 6.935595e+00 1.762399e+01 -3.998580e-01 3.409911e-03 1.762853e+01 > Total dipole moment: 21 7.037212e+00 -5.189102e-01 -7.583564e-03 7.056322e+00 1.788681e+01 -1.318938e+00 -1.927550e-02 1.793539e+01 > Total dipole moment: 22 6.933627e+00 -1.572723e-01 1.351532e-03 6.935410e+00 1.762353e+01 -3.997465e-01 3.435253e-03 1.762806e+01 > Total dipole moment: 23 6.933597e+00 -1.572920e-01 1.353285e-03 6.935381e+00 1.762345e+01 -3.997965e-01 3.439708e-03 1.762798e+01 > Total dipole moment: 24 7.099436e+00 1.886909e-01 3.267556e-02 7.102019e+00 1.804497e+01 4.796045e-01 8.305300e-02 1.805153e+01 > Total dipole moment: 25 6.933629e+00 -1.572241e-01 1.360719e-03 6.935412e+00 1.762353e+01 -3.996240e-01 3.458603e-03 1.762806e+01 > Total dipole moment: 26 6.934013e+00 -1.563534e-01 1.442050e-03 6.935775e+00 1.762451e+01 -3.974107e-01 3.665327e-03 1.762899e+01 > Total dipole moment: 27 6.937257e+00 -1.574642e-01 1.293738e-03 6.939044e+00 1.763275e+01 -4.002341e-01 3.288354e-03 1.763730e+01 > Total dipole moment: 28 6.934374e+00 -1.574373e-01 1.334881e-03 6.936161e+00 1.762542e+01 -4.001658e-01 3.392929e-03 1.762997e+01 > Total dipole moment: 29 6.935078e+00 -1.576650e-01 1.239044e-03 6.936870e+00 1.762721e+01 -4.007445e-01 3.149337e-03 1.763177e+01 > Total dipole moment: 30 7.093084e+00 -2.147011e-01 -2.036093e-02 7.096362e+00 1.802883e+01 -5.457160e-01 -5.175234e-02 1.803716e+01 > Total dipole moment: 31 6.217452e+00 -1.508203e-01 -4.727440e-03 6.219283e+00 1.580319e+01 -3.833471e-01 -1.201596e-02 1.580784e+01 > Total dipole moment: 32 6.226937e+00 -1.464224e-01 -3.984579e-03 6.228659e+00 1.582730e+01 -3.721688e-01 -1.012779e-02 1.583168e+01 > Total dipole moment: 33 6.313675e+00 -2.647669e-01 -4.649733e-02 6.319395e+00 1.604776e+01 -6.729705e-01 -1.181845e-01 1.606230e+01 > Total dipole moment: 34 6.328333e+00 -2.610817e-01 -4.384757e-02 6.333868e+00 1.608502e+01 -6.636035e-01 -1.114494e-01 1.609909e+01 > Total dipole moment: 35 6.310756e+00 -3.775290e-01 -2.872010e-03 6.322039e+00 1.604035e+01 -9.595831e-01 -7.299922e-03 1.606902e+01 > Total dipole moment: 36 6.169030e+00 -4.846918e-01 -4.321940e-03 6.188043e+00 1.568011e+01 -1.231964e+00 -1.098528e-02 1.572844e+01 > Total dipole moment: 37 6.242910e+00 1.338075e-01 3.155716e-02 6.244424e+00 1.586790e+01 3.401048e-01 8.021032e-02 1.587175e+01 > Total dipole moment: 38 6.239604e+00 2.069226e-01 3.628025e-02 6.243140e+00 1.585950e+01 5.259449e-01 9.221521e-02 1.586848e+01 > Total dipole moment: 39 6.811871e+00 -1.509971e-01 -9.459148e-04 6.813544e+00 1.731405e+01 -3.837964e-01 -2.404276e-03 1.731830e+01 > Total dipole moment: 40 6.930720e+00 -1.678919e-01 5.650630e-04 6.932753e+00 1.761614e+01 -4.267386e-01 1.436247e-03 1.762130e+01 > Total dipole moment: 41 6.887069e+00 -1.617637e-01 -2.332435e-03 6.888969e+00 1.750519e+01 -4.111624e-01 -5.928459e-03 1.751002e+01 > Total dipole moment: 42 6.650054e+00 -1.202773e-01 -6.651851e-03 6.651145e+00 1.690275e+01 -3.057145e-01 -1.690732e-02 1.690553e+01 > Total dipole moment: 43 7.515696e+00 -1.679612e-01 3.474661e-03 7.517573e+00 1.910300e+01 -4.269148e-01 8.831710e-03 1.910777e+01 > Total dipole moment: 44 7.354136e+00 -1.669695e-01 2.109410e-03 7.356032e+00 1.869235e+01 -4.243941e-01 5.361588e-03 1.869717e+01 > Total dipole moment: 45 7.351452e+00 -1.549165e-01 -1.456138e-04 7.353084e+00 1.868553e+01 -3.937586e-01 -3.701135e-04 1.868968e+01 > Total dipole moment: 46 6.402741e+00 -1.560417e-01 -5.077105e-03 6.404644e+00 1.627415e+01 -3.966184e-01 -1.290472e-02 1.627898e+01 > Total dipole moment: 47 6.469058e+00 -2.668711e-01 -4.614210e-02 6.474725e+00 1.644271e+01 -6.783187e-01 -1.172815e-01 1.645711e+01 > Total dipole moment: 48 6.318908e+00 -5.047556e-01 -6.006655e-03 6.339039e+00 1.606107e+01 -1.282961e+00 -1.526740e-02 1.611223e+01 > Total dipole moment: 49 6.381208e+00 2.462386e-01 3.860461e-02 6.386074e+00 1.621942e+01 6.258762e-01 9.812316e-02 1.623178e+01 < Electronic dipole moment: 0 1.573457e-01 -1.608115e-02 4.783064e-03 1.582376e-01 3.999329e-01 -4.087421e-02 1.215734e-02 4.022000e-01 < Electronic dipole moment: 1 2.548486e-01 -7.877400e-03 1.651838e-02 2.555048e-01 6.477605e-01 -2.002236e-02 4.198555e-02 6.494285e-01 < Electronic dipole moment: 2 1.693992e-01 -1.903946e-02 4.973986e-03 1.705383e-01 4.305698e-01 -4.839350e-02 1.264261e-02 4.334652e-01 < Electronic dipole moment: 3 2.855976e-01 -8.297140e-03 1.466117e-02 2.860940e-01 7.259169e-01 -2.108923e-02 3.726498e-02 7.271787e-01 < Electronic dipole moment: 4 2.037462e-01 -1.891341e-02 3.278657e-03 2.046485e-01 5.178714e-01 -4.807309e-02 8.333517e-03 5.201646e-01 < Electronic dipole moment: 5 2.279961e-01 -3.175888e-02 -5.114063e-03 2.302542e-01 5.795083e-01 -8.072303e-02 -1.299865e-02 5.852478e-01 < Electronic dipole moment: 6 2.501759e-01 -2.966585e-02 -5.403646e-03 2.519866e-01 6.358840e-01 -7.540307e-02 -1.373470e-02 6.404863e-01 < Electronic dipole moment: 7 -1.137501e-01 -1.480908e-02 1.352356e-02 1.155044e-01 -2.891239e-01 -3.764093e-02 3.437347e-02 2.935831e-01 < Electronic dipole moment: 8 5.359765e-01 2.402529e-03 2.067922e-02 5.363806e-01 1.362317e+00 6.106620e-03 5.256133e-02 1.363344e+00 < Electronic dipole moment: 9 -5.567368e-02 -1.282792e-02 1.181249e-02 5.834080e-02 -1.415084e-01 -3.260533e-02 3.002435e-02 1.482876e-01 < Electronic dipole moment: 10 3.205783e-02 9.237449e-03 1.341021e-02 3.595649e-02 8.148290e-02 2.347926e-02 3.408537e-02 9.139229e-02 < Electronic dipole moment: 11 4.777846e-01 6.526628e-03 1.390605e-02 4.780315e-01 1.214408e+00 1.658904e-02 3.534566e-02 1.215035e+00 < Electronic dipole moment: 12 4.539735e-01 -6.520028e-03 1.591654e-02 4.542992e-01 1.153886e+00 -1.657226e-02 4.045581e-02 1.154714e+00 < Electronic dipole moment: 13 3.124487e-01 -3.971504e-02 1.798835e-02 3.154759e-01 7.941655e-01 -1.009456e-01 4.572184e-02 8.018599e-01 < Electronic dipole moment: 14 -1.662470e-01 -1.052998e-01 -1.614352e-02 1.974505e-01 -4.225578e-01 -2.676454e-01 -4.103275e-02 5.018693e-01 < Electronic dipole moment: 15 7.235127e-01 7.077373e-02 -1.256545e-02 7.270746e-01 1.838986e+00 1.798889e-01 -3.193820e-02 1.848040e+00 < Electronic dipole moment: 16 3.181664e-01 -2.748230e-02 2.037054e-02 3.200002e-01 8.086986e-01 -6.985305e-02 5.177676e-02 8.133595e-01 < Electronic dipole moment: 17 1.701430e-01 1.165437e-02 1.817733e-02 1.715077e-01 4.324605e-01 2.962246e-02 4.620218e-02 4.359292e-01 < Electronic dipole moment: 18 3.544598e-01 -3.258229e-03 1.004113e-02 3.546170e-01 9.009472e-01 -8.281593e-03 2.552200e-02 9.013467e-01 < Electronic dipole moment: 19 4.602411e-02 2.574084e-02 1.825238e-02 5.580285e-02 1.169816e-01 6.542670e-02 4.639293e-02 1.418367e-01 < Electronic dipole moment: 20 3.728329e-01 -2.725369e-02 1.620644e-02 3.741788e-01 9.476468e-01 -6.927199e-02 4.119266e-02 9.510678e-01 < Electronic dipole moment: 21 1.459028e-02 -4.463867e-02 9.233439e-03 4.786171e-02 3.708481e-02 -1.134602e-01 2.346906e-02 1.216524e-01 < Electronic dipole moment: 22 6.787168e-02 2.513732e-03 -1.052963e-02 6.872959e-02 1.725126e-01 6.389271e-03 -2.676365e-02 1.746932e-01 < Electronic dipole moment: 23 7.771622e-02 -4.179981e-02 8.344676e-03 8.863785e-02 1.975350e-01 -1.062445e-01 2.121006e-02 2.252950e-01 < Electronic dipole moment: 24 1.231535e-01 -6.455644e-04 -9.890859e-03 1.235517e-01 3.130250e-01 -1.640861e-03 -2.514006e-02 3.140372e-01 < Electronic dipole moment: 25 1.563994e-01 -2.110934e-02 -6.858410e-04 1.578190e-01 3.975277e-01 -5.365461e-02 -1.743234e-03 4.011360e-01 < Electronic dipole moment: 26 -2.399313e-01 -2.704053e-02 -4.160675e-03 2.414861e-01 -6.098447e-01 -6.873019e-02 -1.057538e-02 6.137966e-01 < Electronic dipole moment: 27 2.607806e-01 -2.780531e-02 9.065173e-03 2.624153e-01 6.628382e-01 -7.067407e-02 2.304138e-02 6.669934e-01 < Electronic dipole moment: 28 -7.505797e-02 -4.817285e-02 2.020713e-03 8.920990e-02 -1.907784e-01 -1.224432e-01 5.136140e-03 2.267490e-01 < Electronic dipole moment: 29 -1.536516e-01 4.686215e-03 1.245339e-02 1.542267e-01 -3.905435e-01 1.191117e-02 3.165338e-02 3.920052e-01 < Electronic dipole moment: 30 1.441845e-01 3.884685e-02 7.722761e-03 1.495255e-01 3.664805e-01 9.873887e-02 1.962931e-02 3.800561e-01 < Electronic dipole moment: 31 4.093233e-01 7.495075e-03 4.812710e-03 4.094202e-01 1.040396e+00 1.905058e-02 1.223269e-02 1.040642e+00 < Electronic dipole moment: 32 2.197730e-01 -2.785429e-02 7.072222e-03 2.216440e-01 5.586073e-01 -7.079855e-02 1.797580e-02 5.633629e-01 < Electronic dipole moment: 33 1.449448e-01 -3.493553e-02 1.471663e-02 1.498201e-01 3.684130e-01 -8.879729e-02 3.740596e-02 3.808048e-01 < Electronic dipole moment: 34 2.046076e-01 9.042962e-03 -3.638855e-03 2.048397e-01 5.200608e-01 2.298492e-02 -9.249050e-03 5.206507e-01 < Electronic dipole moment: 35 1.410924e-01 -4.505362e-03 1.823789e-03 1.411761e-01 3.586211e-01 -1.145149e-02 4.635609e-03 3.588339e-01 < Electronic dipole moment: 36 1.638438e-01 -2.828525e-02 5.637400e-04 1.662684e-01 4.164496e-01 -7.189395e-02 1.432884e-03 4.226122e-01 < Electronic dipole moment: 37 1.763160e-01 -2.428171e-02 -1.311544e-03 1.779850e-01 4.481506e-01 -6.171795e-02 -3.333613e-03 4.523927e-01 < Electronic dipole moment: 38 -4.245481e-01 -1.339351e-01 -2.139677e-02 4.456877e-01 -1.079094e+00 -3.404293e-01 -5.438517e-02 1.132825e+00 < Electronic dipole moment: 39 7.597717e-01 9.342457e-02 -1.682130e-02 7.656789e-01 1.931147e+00 2.374616e-01 -4.275549e-02 1.946162e+00 < Electronic dipole moment: 40 4.876229e-01 -6.853223e-02 3.314683e-02 4.935296e-01 1.239414e+00 -1.741916e-01 8.425086e-02 1.254427e+00 < Electronic dipole moment: 41 -1.273804e-01 3.859970e-02 2.567326e-02 1.355538e-01 -3.237688e-01 9.811066e-02 6.525494e-02 3.445434e-01 < Electronic dipole moment: 42 2.828299e-01 -1.892199e-02 4.811461e-03 2.835030e-01 7.188821e-01 -4.809491e-02 1.222952e-02 7.205929e-01 < Electronic dipole moment: 43 1.040997e-01 -6.259303e-02 -1.680150e-02 1.226251e-01 2.645951e-01 -1.590957e-01 -4.270516e-02 3.116820e-01 < Electronic dipole moment: 44 1.374060e-01 -6.435575e-02 -1.873461e-02 1.528825e-01 3.492514e-01 -1.635760e-01 -4.761863e-02 3.885887e-01 < Electronic dipole moment: 45 -2.516654e-01 -1.254904e-01 -3.704587e-02 2.836472e-01 -6.396698e-01 -3.189648e-01 -9.416122e-02 7.209593e-01 < Electronic dipole moment: 46 4.663982e-01 1.545321e-02 -3.334798e-02 4.678442e-01 1.185466e+00 3.927814e-02 -8.476212e-02 1.189142e+00 < Electronic dipole moment: 47 -7.753367e-02 -1.342780e-02 9.562571e-03 7.926676e-02 -1.970710e-01 -3.413006e-02 2.430564e-02 2.014760e-01 < Electronic dipole moment: 48 3.394522e-01 -8.688221e-02 1.554521e-02 3.507392e-01 8.628017e-01 -2.208326e-01 3.951198e-02 8.914903e-01 < Electronic dipole moment: 49 2.316439e-01 -5.329708e-02 -1.156955e-02 2.379776e-01 5.887802e-01 -1.354677e-01 -2.940686e-02 6.048788e-01 > Electronic dipole moment: 0 6.962931e+00 -1.473949e-01 1.503255e-02 6.964507e+00 1.769801e+01 -3.746406e-01 3.820893e-02 1.770201e+01 > Electronic dipole moment: 1 8.266849e+00 -1.738631e-01 2.360743e-02 8.268711e+00 2.101224e+01 -4.419160e-01 6.000411e-02 2.101697e+01 > Electronic dipole moment: 2 6.964099e+00 -1.474187e-01 1.504023e-02 6.965675e+00 1.770098e+01 -3.747009e-01 3.822846e-02 1.770498e+01 > Electronic dipole moment: 3 8.186149e+00 -1.629756e-01 2.038990e-02 8.187796e+00 2.080712e+01 -4.142427e-01 5.182597e-02 2.081131e+01 > Electronic dipole moment: 4 8.052099e+00 -1.718490e-01 2.177994e-02 8.053962e+00 2.046640e+01 -4.367967e-01 5.535909e-02 2.047113e+01 > Electronic dipole moment: 5 6.963698e+00 -1.474092e-01 1.503674e-02 6.965274e+00 1.769996e+01 -3.746769e-01 3.821958e-02 1.770396e+01 > Electronic dipole moment: 6 7.274299e+00 -1.644745e-01 1.553557e-02 7.276175e+00 1.848943e+01 -4.180526e-01 3.948749e-02 1.849419e+01 > Electronic dipole moment: 7 7.105558e+00 -1.509398e-01 1.589525e-02 7.107179e+00 1.806053e+01 -3.836507e-01 4.040169e-02 1.806465e+01 > Electronic dipole moment: 8 7.034960e+00 -1.482183e-01 1.514105e-02 7.036538e+00 1.788109e+01 -3.767335e-01 3.848472e-02 1.788510e+01 > Electronic dipole moment: 9 7.315241e+00 -2.726790e-01 -2.428431e-02 7.320361e+00 1.859349e+01 -6.930810e-01 -6.172457e-02 1.860651e+01 > Electronic dipole moment: 10 6.980877e+00 -1.498013e-01 1.496503e-02 6.982500e+00 1.774362e+01 -3.807571e-01 3.803732e-02 1.774775e+01 > Electronic dipole moment: 11 7.108365e+00 6.751168e-02 3.978763e-02 7.108797e+00 1.806767e+01 1.715976e-01 1.011301e-01 1.806876e+01 > Electronic dipole moment: 12 6.968034e+00 -1.438579e-01 1.557030e-02 6.969536e+00 1.771098e+01 -3.656504e-01 3.957575e-02 1.771480e+01 > Electronic dipole moment: 13 7.075889e+00 -3.222121e-01 1.634534e-02 7.083240e+00 1.798512e+01 -8.189816e-01 4.154573e-02 1.800380e+01 > Electronic dipole moment: 14 7.178525e+00 -1.957746e-01 2.864897e-02 7.181251e+00 1.824599e+01 -4.976095e-01 7.281843e-02 1.825292e+01 > Electronic dipole moment: 15 6.962985e+00 -1.473748e-01 1.503686e-02 6.964561e+00 1.769815e+01 -3.745896e-01 3.821988e-02 1.770215e+01 > Electronic dipole moment: 16 8.006801e+00 -1.799787e-01 1.428960e-02 8.008836e+00 2.035126e+01 -4.574603e-01 3.632055e-02 2.035644e+01 > Electronic dipole moment: 17 7.041370e+00 -1.274984e-01 2.160045e-02 7.042557e+00 1.789738e+01 -3.240688e-01 5.490289e-02 1.790040e+01 > Electronic dipole moment: 18 7.128546e+00 -1.387028e-01 1.897158e-02 7.129920e+00 1.811896e+01 -3.525473e-01 4.822096e-02 1.812245e+01 > Electronic dipole moment: 19 6.963230e+00 -1.474276e-01 1.502377e-02 6.964806e+00 1.769877e+01 -3.747237e-01 3.818662e-02 1.770278e+01 > Electronic dipole moment: 20 6.963231e+00 -1.474215e-01 1.502133e-02 6.964808e+00 1.769877e+01 -3.747081e-01 3.818043e-02 1.770278e+01 > Electronic dipole moment: 21 7.066633e+00 -5.090155e-01 6.096207e-03 7.084944e+00 1.796159e+01 -1.293788e+00 1.549502e-02 1.800814e+01 > Electronic dipole moment: 22 6.963048e+00 -1.473776e-01 1.503130e-02 6.964623e+00 1.769831e+01 -3.745965e-01 3.820577e-02 1.770231e+01 > Electronic dipole moment: 23 6.963018e+00 -1.473973e-01 1.503306e-02 6.964594e+00 1.769823e+01 -3.746466e-01 3.821023e-02 1.770224e+01 > Electronic dipole moment: 24 7.128857e+00 1.985856e-01 4.635533e-02 7.131773e+00 1.811975e+01 5.047544e-01 1.178235e-01 1.812716e+01 > Electronic dipole moment: 25 6.963050e+00 -1.473294e-01 1.504049e-02 6.964625e+00 1.769831e+01 -3.744740e-01 3.822912e-02 1.770231e+01 > Electronic dipole moment: 26 6.963434e+00 -1.464586e-01 1.512182e-02 6.964990e+00 1.769929e+01 -3.722607e-01 3.843585e-02 1.770324e+01 > Electronic dipole moment: 27 6.966678e+00 -1.475694e-01 1.497351e-02 6.968257e+00 1.770753e+01 -3.750842e-01 3.805887e-02 1.771155e+01 > Electronic dipole moment: 28 6.963795e+00 -1.475426e-01 1.501465e-02 6.965374e+00 1.770021e+01 -3.750159e-01 3.816345e-02 1.770422e+01 > Electronic dipole moment: 29 6.964499e+00 -1.477703e-01 1.491882e-02 6.966083e+00 1.770200e+01 -3.755946e-01 3.791986e-02 1.770602e+01 > Electronic dipole moment: 30 7.122505e+00 -2.048064e-01 -6.681162e-03 7.125452e+00 1.810361e+01 -5.205660e-01 -1.698182e-02 1.811110e+01 > Electronic dipole moment: 31 6.246873e+00 -1.409256e-01 8.952332e-03 6.248469e+00 1.587797e+01 -3.581972e-01 2.275456e-02 1.588203e+01 > Electronic dipole moment: 32 6.256358e+00 -1.365277e-01 9.695193e-03 6.257855e+00 1.590208e+01 -3.470189e-01 2.464273e-02 1.590588e+01 > Electronic dipole moment: 33 6.343095e+00 -2.548722e-01 -3.281756e-02 6.348299e+00 1.612254e+01 -6.478206e-01 -8.341394e-02 1.613577e+01 > Electronic dipole moment: 34 6.357754e+00 -2.511869e-01 -3.016780e-02 6.362786e+00 1.615980e+01 -6.384536e-01 -7.667891e-02 1.617259e+01 > Electronic dipole moment: 35 6.340177e+00 -3.676342e-01 1.080776e-02 6.350836e+00 1.611513e+01 -9.344332e-01 2.747060e-02 1.614222e+01 > Electronic dipole moment: 36 6.198451e+00 -4.747971e-01 9.357831e-03 6.216616e+00 1.575489e+01 -1.206814e+00 2.378524e-02 1.580106e+01 > Electronic dipole moment: 37 6.272331e+00 1.437022e-01 4.523694e-02 6.274140e+00 1.594268e+01 3.652547e-01 1.149808e-01 1.594728e+01 > Electronic dipole moment: 38 6.269025e+00 2.168174e-01 4.996002e-02 6.272972e+00 1.593428e+01 5.510949e-01 1.269857e-01 1.594431e+01 > Electronic dipole moment: 39 6.841292e+00 -1.411024e-01 1.273386e-02 6.842758e+00 1.738883e+01 -3.586465e-01 3.236624e-02 1.739256e+01 > Electronic dipole moment: 40 6.960141e+00 -1.579971e-01 1.424483e-02 6.961948e+00 1.769092e+01 -4.015887e-01 3.620677e-02 1.769551e+01 > Electronic dipole moment: 41 6.916490e+00 -1.518689e-01 1.134734e-02 6.918166e+00 1.757997e+01 -3.860124e-01 2.884206e-02 1.758423e+01 > Electronic dipole moment: 42 6.679475e+00 -1.103826e-01 7.027921e-03 6.680390e+00 1.697753e+01 -2.805645e-01 1.786320e-02 1.697986e+01 > Electronic dipole moment: 43 7.545117e+00 -1.580664e-01 1.715443e-02 7.546792e+00 1.917778e+01 -4.017649e-01 4.360223e-02 1.918203e+01 > Electronic dipole moment: 44 7.383557e+00 -1.570747e-01 1.578918e-02 7.385244e+00 1.876713e+01 -3.992442e-01 4.013211e-02 1.877142e+01 > Electronic dipole moment: 45 7.380873e+00 -1.450218e-01 1.353416e-02 7.382310e+00 1.876031e+01 -3.686087e-01 3.440041e-02 1.876396e+01 > Electronic dipole moment: 46 6.432162e+00 -1.461469e-01 8.602667e-03 6.433828e+00 1.634893e+01 -3.714685e-01 2.186580e-02 1.635316e+01 > Electronic dipole moment: 47 6.498479e+00 -2.569763e-01 -3.246232e-02 6.503639e+00 1.651749e+01 -6.531688e-01 -8.251101e-02 1.653060e+01 > Electronic dipole moment: 48 6.348329e+00 -4.948609e-01 7.673117e-03 6.367592e+00 1.613585e+01 -1.257811e+00 1.950312e-02 1.618481e+01 > Electronic dipole moment: 49 6.410629e+00 2.561333e-01 5.228438e-02 6.415957e+00 1.629420e+01 6.510261e-01 1.328937e-01 1.630774e+01 < Transition dipole moment: 0 -> 1 1.803226e-02 2.262939e-02 6.081580e-01 6.088460e-01 4.583345e-02 5.751818e-02 1.545784e+00 1.547533e+00 < Transition dipole moment: 0 -> 2 7.559596e-02 6.094222e-01 -1.967128e-02 6.144079e-01 1.921458e-01 1.548997e+00 -4.999942e-02 1.561669e+00 < Transition dipole moment: 0 -> 3 -4.722128e-03 -9.527857e-03 2.090731e-03 1.083742e-02 -1.200245e-02 -2.421740e-02 5.314109e-03 2.754598e-02 < Transition dipole moment: 0 -> 4 -1.479518e-03 3.732853e-02 -9.387238e-03 3.851919e-02 -3.760561e-03 9.487968e-02 -2.385998e-02 9.790604e-02 < Transition dipole moment: 0 -> 5 7.546534e-01 -6.543328e-02 -6.775105e-03 7.575151e-01 1.918138e+00 -1.663148e-01 -1.722060e-02 1.925412e+00 < Transition dipole moment: 0 -> 6 7.814290e-02 6.453371e-03 9.125646e-03 7.893818e-02 1.986195e-01 1.640284e-02 2.319508e-02 2.006409e-01 < Transition dipole moment: 0 -> 7 -1.422070e-03 -1.800606e-02 3.217596e-02 3.689895e-02 -3.614542e-03 -4.576684e-02 8.178314e-02 9.378780e-02 < Transition dipole moment: 0 -> 8 -1.403545e-03 -3.996919e-03 4.515503e-03 6.191532e-03 -3.567457e-03 -1.015916e-02 1.147727e-02 1.573731e-02 < Transition dipole moment: 0 -> 9 5.987424e-02 1.653163e-01 8.329205e-03 1.760221e-01 1.521852e-01 4.201923e-01 2.117073e-02 4.474037e-01 < Transition dipole moment: 0 -> 10 -3.741769e-02 -5.054747e-02 -1.206581e-01 1.360643e-01 -9.510631e-02 -1.284789e-01 -3.066823e-01 3.458411e-01 < Transition dipole moment: 0 -> 11 -1.223207e-01 -6.009688e-01 6.227321e-02 6.164445e-01 -3.109083e-01 -1.527511e+00 1.582827e-01 1.566846e+00 < Transition dipole moment: 0 -> 12 -1.169148e-02 -7.669977e-02 -7.408825e-01 7.449339e-01 -2.971677e-02 -1.949514e-01 -1.883136e+00 1.893433e+00 < Transition dipole moment: 0 -> 13 -6.945709e-01 -5.279542e-02 -2.835951e-02 6.971516e-01 -1.765423e+00 -1.341926e-01 -7.208271e-02 1.771983e+00 < Transition dipole moment: 0 -> 14 2.442164e-01 7.497112e-03 -5.316584e-02 2.500489e-01 6.207362e-01 1.905576e-02 -1.351341e-01 6.355610e-01 < Transition dipole moment: 0 -> 15 3.046805e-02 1.763270e-02 1.654111e-02 3.889502e-02 7.744209e-02 4.481785e-02 4.204332e-02 9.886130e-02 < Transition dipole moment: 0 -> 16 -9.111245e-02 4.379830e-02 -9.094595e-03 1.015011e-01 -2.315848e-01 1.113242e-01 -2.311616e-02 2.579902e-01 < Transition dipole moment: 0 -> 17 1.861622e-01 -1.482646e-02 2.585085e-03 1.867696e-01 4.731773e-01 -3.768512e-02 6.570631e-03 4.747211e-01 < Transition dipole moment: 0 -> 18 4.831094e-02 -4.447976e-02 -8.975063e-01 8.999055e-01 1.227942e-01 -1.130563e-01 -2.281234e+00 2.287332e+00 < Transition dipole moment: 0 -> 19 1.361947e-01 1.337317e-02 -5.088055e-02 1.460023e-01 3.461725e-01 3.399122e-02 -1.293255e-01 3.711009e-01 < Transition dipole moment: 0 -> 20 1.810734e-01 -9.701088e-01 6.633474e-02 9.890900e-01 4.602428e-01 -2.465771e+00 1.686061e-01 2.514016e+00 < Transition dipole moment: 0 -> 21 -1.239683e-02 9.144656e-03 7.017816e-03 1.692796e-02 -3.150959e-02 2.324340e-02 1.783751e-02 4.302658e-02 < Transition dipole moment: 0 -> 22 -3.671765e-02 4.650334e-03 7.625925e-03 3.778844e-02 -9.332697e-02 1.181997e-02 1.938317e-02 9.604864e-02 < Transition dipole moment: 0 -> 23 5.370870e-03 -5.421064e-02 8.658546e-01 8.675667e-01 1.365139e-02 -1.377897e-01 2.200783e+00 2.205135e+00 < Transition dipole moment: 0 -> 24 4.122287e-02 8.185632e-01 8.793682e-02 8.243045e-01 1.047781e-01 2.080580e+00 2.235131e-01 2.095173e+00 < Transition dipole moment: 0 -> 25 7.990014e-01 2.140416e-01 3.521122e-03 8.271816e-01 2.030859e+00 5.440397e-01 8.949801e-03 2.102486e+00 < Transition dipole moment: 0 -> 26 -2.083088e-02 6.954943e-02 -1.319502e-01 1.506052e-01 -5.294682e-02 1.767770e-01 -3.353841e-01 3.828002e-01 < Transition dipole moment: 0 -> 27 2.292772e-02 -8.272617e-02 1.276856e-01 1.538600e-01 5.827647e-02 -2.102690e-01 3.245444e-01 3.910732e-01 < Transition dipole moment: 0 -> 28 -8.457263e-02 2.503335e-01 3.003075e-01 4.000050e-01 -2.149622e-01 6.362844e-01 7.633058e-01 1.016711e+00 < Transition dipole moment: 0 -> 29 -1.317979e-03 3.006293e-03 7.364294e-01 7.364367e-01 -3.349968e-03 7.641236e-03 1.871817e+00 1.871836e+00 < Transition dipole moment: 0 -> 30 1.819057e-01 -8.066476e-01 9.011030e-02 8.317992e-01 4.623582e-01 -2.050294e+00 2.290376e-01 2.114223e+00 < Transition dipole moment: 0 -> 31 -8.064972e-03 -4.749661e-02 -2.586271e-01 2.630760e-01 -2.049912e-02 -1.207244e-01 -6.573647e-01 6.686725e-01 < Transition dipole moment: 0 -> 32 7.465657e-02 -1.903298e-02 -1.185714e-02 7.795158e-02 1.897581e-01 -4.837702e-02 -3.013785e-02 1.981332e-01 < Transition dipole moment: 0 -> 33 -1.262269e-03 2.262383e-03 1.674610e-03 3.084805e-03 -3.208368e-03 5.750406e-03 4.256435e-03 7.840793e-03 < Transition dipole moment: 0 -> 34 3.037848e-03 1.717629e-03 1.900754e-03 3.973869e-03 7.721442e-03 4.365777e-03 4.831235e-03 1.010057e-02 < Transition dipole moment: 0 -> 35 1.008030e+00 -1.805199e-02 -4.507910e-03 1.008202e+00 2.562158e+00 -4.588360e-02 -1.145797e-02 2.562594e+00 < Transition dipole moment: 0 -> 36 -8.829405e-03 -5.811632e-03 -3.455470e-03 1.112087e-02 -2.244211e-02 -1.477170e-02 -8.782931e-03 2.826644e-02 < Transition dipole moment: 0 -> 37 1.598060e-01 3.145469e-02 7.316809e-03 1.630365e-01 4.061864e-01 7.994986e-02 1.859748e-02 4.143974e-01 < Transition dipole moment: 0 -> 38 -1.297490e-02 2.142586e-02 2.225567e-01 2.239619e-01 -3.297892e-02 5.445913e-02 5.656829e-01 5.692544e-01 < Transition dipole moment: 0 -> 39 7.237522e-03 1.405480e-02 -2.209835e-01 2.215483e-01 1.839595e-02 3.572376e-02 -5.616842e-01 5.631197e-01 < Transition dipole moment: 0 -> 40 1.018213e-02 -4.649957e-02 -2.944581e-02 5.597268e-02 2.588039e-02 -1.181901e-01 -7.484379e-02 1.422684e-01 < Transition dipole moment: 0 -> 41 -3.779970e-02 3.363498e-01 -1.400485e-02 3.387568e-01 -9.607727e-02 8.549161e-01 -3.559680e-02 8.610340e-01 < Transition dipole moment: 0 -> 42 6.193582e-02 5.647310e-03 3.512081e-03 6.229183e-02 1.574252e-01 1.435403e-02 8.926821e-03 1.583301e-01 < Transition dipole moment: 0 -> 43 7.472197e-01 5.145290e-03 3.718225e-03 7.472466e-01 1.899243e+00 1.307803e-02 9.450788e-03 1.899312e+00 < Transition dipole moment: 0 -> 44 6.149430e-02 3.777237e-03 1.108989e-03 6.162018e-02 1.563029e-01 9.600780e-03 2.818769e-03 1.566229e-01 < Transition dipole moment: 0 -> 45 8.802552e-03 -2.466230e-03 -1.713320e-02 1.941942e-02 2.237386e-02 -6.268532e-03 -4.354826e-02 4.935925e-02 < Transition dipole moment: 0 -> 46 7.248238e-03 -1.529543e-03 -6.408599e-02 6.451272e-02 1.842319e-02 -3.887711e-03 -1.628904e-01 1.639750e-01 < Transition dipole moment: 0 -> 47 3.888455e-03 8.433425e-03 1.893689e-02 2.109143e-02 9.883470e-03 2.143563e-02 4.813278e-02 5.360908e-02 < Transition dipole moment: 0 -> 48 1.878908e-02 -6.409536e-02 9.228743e-04 6.679893e-02 4.775710e-02 -1.629142e-01 2.345713e-03 1.697860e-01 < Transition dipole moment: 0 -> 49 9.860533e-02 1.024109e-02 3.111451e-03 9.918453e-02 2.506298e-01 2.603027e-02 7.908521e-03 2.521020e-01 > Transition dipole moment: 0 -> 1 -1.126773e-03 4.202113e-04 7.720641e-03 7.813738e-03 -2.863973e-03 1.068071e-03 1.962392e-02 1.986054e-02 > Transition dipole moment: 0 -> 2 -6.636229e-07 1.138485e-05 2.305372e-04 2.308191e-04 -1.686761e-06 2.893740e-05 5.859671e-04 5.866836e-04 > Transition dipole moment: 0 -> 3 -3.027460e-02 -4.729768e-03 5.766905e-03 3.117979e-02 -7.695036e-02 -1.202187e-02 1.465801e-02 7.925112e-02 > Transition dipole moment: 0 -> 4 -1.355976e-01 4.596009e-03 1.853869e-03 1.356881e-01 -3.446548e-01 1.168189e-02 4.712066e-03 3.448849e-01 > Transition dipole moment: 0 -> 5 -2.178161e-03 1.963035e-04 2.986721e-04 2.207289e-03 -5.536334e-03 4.989539e-04 7.591490e-04 5.610371e-03 > Transition dipole moment: 0 -> 6 -4.352345e-03 -1.328081e-02 -1.709529e-01 1.715233e-01 -1.106256e-02 -3.375645e-02 -4.345191e-01 4.359687e-01 > Transition dipole moment: 0 -> 7 -4.729815e-02 7.686189e-03 -1.654624e-02 5.069488e-02 -1.202199e-01 1.953635e-02 -4.205636e-02 1.288536e-01 > Transition dipole moment: 0 -> 8 2.158245e-04 2.762175e-03 8.386735e-03 8.832526e-03 5.485712e-04 7.020750e-03 2.131696e-02 2.245005e-02 > Transition dipole moment: 0 -> 9 -1.129108e-02 2.280048e-02 4.636113e-01 4.643089e-01 -2.869907e-02 5.795305e-02 1.178383e+00 1.180156e+00 > Transition dipole moment: 0 -> 10 2.870436e-03 2.198213e-02 2.540531e-02 3.371770e-02 7.295922e-03 5.587301e-02 6.457388e-02 8.570187e-02 > Transition dipole moment: 0 -> 11 -5.494729e-03 -4.625300e-02 1.523611e-01 1.593218e-01 -1.396621e-02 -1.175634e-01 3.872633e-01 4.049557e-01 > Transition dipole moment: 0 -> 12 1.166968e-02 6.908566e-03 2.491487e-02 2.836654e-02 2.966137e-02 1.755983e-02 6.332729e-02 7.210056e-02 > Transition dipole moment: 0 -> 13 6.004305e-02 1.877401e-01 1.045470e-01 2.231179e-01 1.526142e-01 4.771878e-01 2.657320e-01 5.671092e-01 > Transition dipole moment: 0 -> 14 -7.207821e-03 -1.570652e-01 3.458545e-01 3.799168e-01 -1.832046e-02 -3.992200e-01 8.790748e-01 9.656525e-01 > Transition dipole moment: 0 -> 15 5.709715e-04 -1.905775e-03 -5.250818e-04 2.057595e-03 1.451265e-03 -4.843998e-03 -1.334625e-03 5.229886e-03 > Transition dipole moment: 0 -> 16 6.608160e-04 -1.850672e-03 7.851054e-02 7.853513e-02 1.679627e-03 -4.703939e-03 1.995539e-01 1.996164e-01 > Transition dipole moment: 0 -> 17 8.988065e-02 -6.665790e-03 -1.247937e-03 9.013613e-02 2.284539e-01 -1.694275e-02 -3.171941e-03 2.291032e-01 > Transition dipole moment: 0 -> 18 5.531418e-01 -1.616621e-02 1.189364e-04 5.533780e-01 1.405947e+00 -4.109041e-02 3.023062e-04 1.406547e+00 > Transition dipole moment: 0 -> 19 -4.187949e-04 -1.379118e-03 4.286964e-03 4.522767e-03 -1.064471e-03 -3.505369e-03 1.089638e-02 1.149573e-02 > Transition dipole moment: 0 -> 20 -4.544338e-03 4.779870e-03 1.015191e-03 6.672989e-03 -1.155056e-02 1.214922e-02 2.580359e-03 1.696105e-02 > Transition dipole moment: 0 -> 21 -5.388859e-03 1.590398e-02 1.751522e-01 1.759553e-01 -1.369712e-02 4.042388e-02 4.451926e-01 4.472339e-01 > Transition dipole moment: 0 -> 22 -2.019990e-03 2.905726e-03 -2.528718e-04 3.547894e-03 -5.134303e-03 7.385621e-03 -6.427360e-04 9.017848e-03 > Transition dipole moment: 0 -> 23 3.060598e-04 -2.557584e-04 6.671003e-04 7.772437e-04 7.779265e-04 -6.500733e-04 1.695600e-03 1.975557e-03 > Transition dipole moment: 0 -> 24 -5.930883e-03 1.922234e-01 -1.478763e-02 1.928826e-01 -1.507481e-02 4.885832e-01 -3.758641e-02 4.902587e-01 > Transition dipole moment: 0 -> 25 -7.183158e-04 -2.617005e-03 2.318942e-03 3.569619e-03 -1.825777e-03 -6.651765e-03 5.894163e-03 9.073069e-03 > Transition dipole moment: 0 -> 26 2.650871e-03 8.662368e-03 7.211495e-04 9.087563e-03 6.737844e-03 2.201755e-02 1.832979e-03 2.309829e-02 > Transition dipole moment: 0 -> 27 6.928077e-02 -4.563218e-03 7.541262e-05 6.943093e-02 1.760942e-01 -1.159855e-02 1.916798e-04 1.764759e-01 > Transition dipole moment: 0 -> 28 -6.231310e-04 -5.702291e-05 3.617391e-03 3.671112e-03 -1.583841e-03 -1.449378e-04 9.194493e-03 9.331037e-03 > Transition dipole moment: 0 -> 29 4.933180e-04 8.201523e-04 3.286876e-03 3.423386e-03 1.253890e-03 2.084620e-03 8.354408e-03 8.701380e-03 > Transition dipole moment: 0 -> 30 3.933301e-02 -1.491268e-02 4.924868e-03 4.235243e-02 9.997456e-02 -3.790427e-02 1.251777e-02 1.076492e-01 > Transition dipole moment: 0 -> 31 -8.571460e-04 6.832667e-03 -2.489312e-02 2.582804e-02 -2.178648e-03 1.736691e-02 -6.327201e-02 6.564833e-02 > Transition dipole moment: 0 -> 32 -1.694262e-02 -2.409643e-02 -7.252587e-03 3.033629e-02 -4.306386e-02 -6.124704e-02 -1.843424e-02 7.710718e-02 > Transition dipole moment: 0 -> 33 1.329945e-03 -1.062090e-02 5.365538e-02 5.471263e-02 3.380385e-03 -2.699563e-02 1.363784e-01 1.390657e-01 > Transition dipole moment: 0 -> 34 2.553124e-02 4.963463e-02 1.454244e-02 5.767949e-02 6.489395e-02 1.261587e-01 3.696319e-02 1.466067e-01 > Transition dipole moment: 0 -> 35 6.201071e-02 9.023652e-03 -9.113549e-03 6.332307e-02 1.576155e-01 2.293584e-02 -2.316433e-02 1.609512e-01 > Transition dipole moment: 0 -> 36 9.583319e-03 -1.080674e-02 3.237720e-02 3.545291e-02 2.435837e-02 -2.746799e-02 8.229466e-02 9.011233e-02 > Transition dipole moment: 0 -> 37 -2.599489e-02 3.782631e-02 2.064354e-02 5.032613e-02 -6.607243e-02 9.614492e-02 5.247064e-02 1.279163e-01 > Transition dipole moment: 0 -> 38 2.001073e-02 -3.160362e-02 1.530196e-02 4.041495e-02 5.086222e-02 -8.032840e-02 3.889372e-02 1.027246e-01 > Transition dipole moment: 0 -> 39 9.148838e-02 -2.432401e-03 3.253475e-03 9.157852e-02 2.325403e-01 -6.182547e-03 8.269510e-03 2.327694e-01 > Transition dipole moment: 0 -> 40 -2.134816e-02 2.789061e-03 2.197164e-02 3.076159e-02 -5.426161e-02 7.089087e-03 5.584634e-02 7.818818e-02 > Transition dipole moment: 0 -> 41 8.290023e-02 -2.037970e-02 -2.913205e-03 8.541819e-02 2.107114e-01 -5.180003e-02 -7.404631e-03 2.171114e-01 > Transition dipole moment: 0 -> 42 2.088017e-01 -1.936621e-02 -2.087630e-03 2.097083e-01 5.307211e-01 -4.922400e-02 -5.306227e-03 5.330254e-01 > Transition dipole moment: 0 -> 43 -4.301934e-02 2.880954e-03 9.581014e-04 4.312634e-02 -1.093443e-01 7.322656e-03 2.435251e-03 1.096162e-01 > Transition dipole moment: 0 -> 44 -1.340193e-03 2.932262e-03 7.267611e-02 7.274759e-02 -3.406432e-03 7.453067e-03 1.847243e-01 1.849060e-01 > Transition dipole moment: 0 -> 45 -9.399414e-03 8.720891e-02 3.497781e-03 8.778370e-02 -2.389093e-02 2.216630e-01 8.890475e-03 2.231240e-01 > Transition dipole moment: 0 -> 46 2.601887e-01 -2.954864e-03 1.732603e-03 2.602112e-01 6.613338e-01 -7.510516e-03 4.403839e-03 6.613912e-01 > Transition dipole moment: 0 -> 47 -5.440531e-02 -4.674246e-03 1.810128e-03 5.463573e-02 -1.382845e-01 -1.188075e-02 4.600888e-03 1.388702e-01 > Transition dipole moment: 0 -> 48 7.071528e-03 -1.442090e-03 -3.305404e-02 3.383276e-02 1.797403e-02 -3.665427e-03 -8.401500e-02 8.599431e-02 > Transition dipole moment: 0 -> 49 1.547237e-02 -3.370221e-02 2.055213e-03 3.714104e-02 3.932686e-02 -8.566248e-02 5.223831e-03 9.440313e-02 < Core kinetic: 7.629363e-02 2.076072e+00 < Core repulsion: 2.655647e+01 7.226442e+02 > Core kinetic: 2.431337e-01 6.616057e+00 > Core repulsion: 2.643511e+01 7.193417e+02 < (inc. core rep.): -4.989296e+00 -1.357668e+02 < Total: -4.913003e+00 -1.336907e+02 < Error: 3.799684e-05 1.033955e-03 > (inc. core rep.): 1.249461e+01 3.399984e+02 > Total: 1.273775e+01 3.466145e+02 > Error: 8.905134e-03 2.423230e-01 < Atom coordinates: 0 C -2.435534e-03 3.788777e-02 -1.583135e-05 -1.288829e-03 2.004934e-02 -8.377588e-06 < Atom coordinates: 1 C 2.825309e+00 -2.853046e-02 3.754114e-03 1.495089e+00 -1.509767e-02 1.986592e-03 < Atom coordinates: 2 H -6.708935e-01 1.984786e+00 1.836519e-03 -3.550216e-01 1.050304e+00 9.718442e-04 < Atom coordinates: 3 H -7.043463e-01 -9.919221e-01 -1.751483e+00 -3.727240e-01 -5.249025e-01 -9.268449e-01 < Atom coordinates: 4 H -7.083566e-01 -9.929097e-01 1.716989e+00 -3.748462e-01 -5.254252e-01 9.085915e-01 < Atom coordinates: 5 H 3.508717e+00 9.914138e-01 -1.715560e+00 1.856733e+00 5.246336e-01 -9.078355e-01 < Atom coordinates: 6 H 3.467023e+00 9.990340e-01 1.733359e+00 1.834670e+00 5.286660e-01 9.172540e-01 < Atom coordinates: 7 H 3.524314e+00 -1.982322e+00 4.288785e-05 1.864987e+00 -1.048999e+00 2.269527e-05 > Atom coordinates: 0 C -2.836751e-03 3.770098e-02 -5.752323e-05 -1.501144e-03 1.995050e-02 -3.043998e-05 > Atom coordinates: 1 C 2.825929e+00 -2.843426e-02 3.778313e-03 1.495417e+00 -1.504676e-02 1.999397e-03 > Atom coordinates: 2 H -6.777174e-01 1.997199e+00 1.978434e-03 -3.586326e-01 1.056872e+00 1.046942e-03 > Atom coordinates: 3 H -7.109184e-01 -9.970938e-01 -1.762375e+00 -3.762018e-01 -5.276393e-01 -9.326086e-01 > Atom coordinates: 4 H -7.149916e-01 -9.981064e-01 1.727991e+00 -3.783572e-01 -5.281751e-01 9.144134e-01 > Atom coordinates: 5 H 3.514505e+00 9.987579e-01 -1.729464e+00 1.859796e+00 5.285199e-01 -9.151929e-01 > Atom coordinates: 6 H 3.472600e+00 1.006463e+00 1.747300e+00 1.837621e+00 5.325975e-01 9.246315e-01 > Atom coordinates: 7 H 3.530375e+00 -1.998059e+00 -3.823113e-05 1.868194e+00 -1.057327e+00 -2.023104e-05 < Center of Mass: 1.409688e+00 4.008527e-03 9.965642e-04 7.459748e-01 2.121221e-03 5.273591e-04 > Center of Mass: 1.409688e+00 4.008540e-03 9.965667e-04 7.459748e-01 2.121228e-03 5.273604e-04 < Atom momenta: 0 C -1.238658e-01 4.804693e-03 -7.843032e-04 -1.032096e+01 4.003448e-01 -6.535104e-02 < Atom momenta: 1 C 1.238901e-01 -9.398486e-03 -1.286721e-03 1.032298e+01 -7.831165e-01 -1.072144e-01 < Atom momenta: 2 H -4.029901e-02 7.376359e-02 -2.278638e-04 -3.357862e+00 6.146254e+00 -1.898646e-02 < Atom momenta: 3 H -3.712704e-02 -3.531845e-02 -5.489559e-02 -3.093562e+00 -2.942863e+00 -4.574103e+00 < Atom momenta: 4 H -3.890563e-02 -3.709832e-02 5.605785e-02 -3.241761e+00 -3.091169e+00 4.670946e+00 < Atom momenta: 5 H 3.879725e-02 3.716176e-02 -5.720623e-02 3.232730e+00 3.096455e+00 -4.766634e+00 < Atom momenta: 6 H 3.748764e-02 3.742011e-02 5.815858e-02 3.123608e+00 3.117982e+00 4.845987e+00 < Atom momenta: 7 H 4.002256e-02 -7.133489e-02 1.842852e-04 3.334827e+00 -5.943886e+00 1.535532e-02 > Atom momenta: 0 C -1.442678e-01 -4.693126e-03 -2.901605e-03 -1.202093e+01 -3.910486e-01 -2.417725e-01 > Atom momenta: 1 C 1.555145e-01 -4.511245e-03 -5.393281e-05 1.295804e+01 -3.758936e-01 -4.493880e-03 > Atom momenta: 2 H -6.927685e-02 1.264094e-01 3.782034e-04 -5.772402e+00 1.053289e+01 3.151330e-02 > Atom momenta: 3 H -6.503415e-02 -5.723482e-02 -1.011055e-01 -5.418885e+00 -4.769016e+00 -8.424485e+00 > Atom momenta: 4 H -6.707758e-02 -5.911574e-02 1.027345e-01 -5.589151e+00 -4.925742e+00 8.560216e+00 > Atom momenta: 5 H 6.332564e-02 6.828918e-02 -1.161658e-01 5.276526e+00 5.690106e+00 -9.679361e+00 > Atom momenta: 6 H 6.111908e-02 6.891028e-02 1.172759e-01 5.092667e+00 5.741858e+00 9.771863e+00 > Atom momenta: 7 H 6.569720e-02 -1.380539e-01 -1.617822e-04 5.474133e+00 -1.150316e+01 -1.348029e-02 MPI processes: 2 MKL_NUM_THREADS:4 OMP_NUM_THREADS:2 command: mpirun -np 2 ../src/molds c2h6_zindos_directCIS_singlet_force.in > temp.dat command: diff c2h6_zindos_directCIS_singlet_force.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < Energy of MO: 0 occ -1.391346e+00 -3.786076e+01 < Energy of MO: 1 occ -9.531654e-01 -2.593716e+01 < Energy of MO: 2 occ -6.906617e-01 -1.879401e+01 < Energy of MO: 3 occ -6.837851e-01 -1.860689e+01 < Energy of MO: 4 occ -5.644350e-01 -1.535918e+01 < Energy of MO: 5 occ -4.972510e-01 -1.353100e+01 < Energy of MO: 6 occ -4.889483e-01 -1.330507e+01 < Energy of MO: 7 unocc 1.401040e-01 3.812454e+00 < Energy of MO: 8 unocc 1.649796e-01 4.489360e+00 < Energy of MO: 9 unocc 2.515771e-01 6.845815e+00 < Energy of MO: 10 unocc 2.568032e-01 6.988027e+00 < Energy of MO: 11 unocc 2.621120e-01 7.132488e+00 < Energy of MO: 12 unocc 2.639601e-01 7.182778e+00 < Energy of MO: 13 unocc 3.422138e-01 9.312185e+00 > Energy of MO: 0 occ -3.405265e+00 -9.266272e+01 > Energy of MO: 1 occ -2.918231e+00 -7.940974e+01 > Energy of MO: 2 occ -2.788078e+00 -7.586807e+01 > Energy of MO: 3 occ -2.783632e+00 -7.574708e+01 > Energy of MO: 4 occ -2.561160e+00 -6.969326e+01 > Energy of MO: 5 occ -2.295700e+00 -6.246968e+01 > Energy of MO: 6 occ -2.288979e+00 -6.228680e+01 > Energy of MO: 7 unocc -2.089608e+00 -5.686158e+01 > Energy of MO: 8 unocc -1.994820e+00 -5.428225e+01 > Energy of MO: 9 unocc -1.993998e+00 -5.425988e+01 > Energy of MO: 10 unocc -1.819395e+00 -4.950866e+01 > Energy of MO: 11 unocc -1.663471e+00 -4.526571e+01 > Energy of MO: 12 unocc -1.643714e+00 -4.472808e+01 > Energy of MO: 13 unocc -1.633562e+00 -4.445184e+01 < Electronic energy(SCF): -5.340728e+00 -1.453298e+02 > Electronic energy(SCF): 1.260638e+01 3.430399e+02 < Total Dipole moment(SCF): 1.297759e-01 -2.690253e-02 -9.171420e-03 1.328520e-01 3.298575e-01 -6.837943e-02 -2.331143e-02 3.376761e-01 > Total Dipole moment(SCF): 6.897991e+00 -1.585790e-01 7.604333e-04 6.899814e+00 1.753295e+01 -4.030676e-01 1.932829e-03 1.753758e+01 < Electronic Dipole moment(SCF): 1.574628e-01 -1.556695e-02 4.972981e-03 1.583086e-01 4.002306e-01 -3.956724e-02 1.264006e-02 4.023803e-01 > Electronic Dipole moment(SCF): 6.925678e+00 -1.472434e-01 1.490483e-02 6.927259e+00 1.760332e+01 -3.742554e-01 3.788432e-02 1.760734e+01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -5.161257e-02 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -5.271057e-02 < Mulliken charge(SCF): 0 2 H 1.000000e+00 2.326262e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 1.219337e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 1.486492e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 1.578904e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 1.599962e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 2.221356e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -5.377461e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.795260e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Excitation energies: 1 4.277634e-01 1.164013e+01 9.852585e-01 (6 -> 7) < Excitation energies: 2 4.355293e-01 1.185145e+01 9.851348e-01 (5 -> 7) < Excitation energies: 3 4.503799e-01 1.225556e+01 9.815653e-01 (6 -> 8) < Excitation energies: 4 4.569359e-01 1.243396e+01 9.782131e-01 (5 -> 8) < Excitation energies: 5 4.987458e-01 1.357167e+01 9.919584e-01 (4 -> 7) < Excitation energies: 6 5.092355e-01 1.385711e+01 9.557480e-01 (4 -> 8) < Excitation energies: 7 5.169548e-01 1.406717e+01 6.822018e-01 (6 -> 12) < Excitation energies: 8 5.211040e-01 1.418008e+01 -7.053748e-01 (6 -> 11) < Excitation energies: 9 5.352123e-01 1.456398e+01 -6.438341e-01 (6 -> 9) < Excitation energies: 10 5.375347e-01 1.462718e+01 6.639780e-01 (6 -> 12) < Excitation energies: 11 5.401140e-01 1.469737e+01 -6.401453e-01 (6 -> 10) < Excitation energies: 12 5.471225e-01 1.488808e+01 6.337223e-01 (6 -> 11) < Excitation energies: 13 5.733530e-01 1.560185e+01 6.311796e-01 (5 -> 11) < Excitation energies: 14 5.752293e-01 1.565291e+01 8.529643e-01 (4 -> 9) < Excitation energies: 15 5.792640e-01 1.576270e+01 8.753867e-01 (4 -> 10) < Excitation energies: 16 5.851928e-01 1.592404e+01 -6.518203e-01 (4 -> 11) < Excitation energies: 17 5.857205e-01 1.593839e+01 6.604136e-01 (4 -> 12) < Excitation energies: 18 6.013947e-01 1.636491e+01 7.887539e-01 (6 -> 13) < Excitation energies: 19 6.058033e-01 1.648488e+01 6.388687e-01 (5 -> 12) < Excitation energies: 20 6.149055e-01 1.673256e+01 7.669006e-01 (5 -> 13) < Excitation energies: 21 6.201229e-01 1.687454e+01 9.856819e-01 (3 -> 7) < Excitation energies: 22 6.268905e-01 1.705870e+01 9.846702e-01 (2 -> 7) < Excitation energies: 23 6.537009e-01 1.778825e+01 9.483383e-01 (3 -> 8) < Excitation energies: 24 6.596186e-01 1.794928e+01 9.462007e-01 (2 -> 8) < Excitation energies: 25 7.067267e-01 1.923117e+01 6.955949e-01 (4 -> 13) < Excitation energies: 26 7.243762e-01 1.971144e+01 -6.782455e-01 (2 -> 9) < Excitation energies: 27 7.284808e-01 1.982313e+01 -6.955718e-01 (3 -> 11) < Excitation energies: 28 7.373594e-01 2.006473e+01 5.784601e-01 (3 -> 9) < Excitation energies: 29 7.381239e-01 2.008553e+01 7.274088e-01 (3 -> 12) < Excitation energies: 30 7.390479e-01 2.011068e+01 6.011135e-01 (3 -> 10) < Excitation energies: 31 7.406576e-01 2.015448e+01 6.685228e-01 (3 -> 11) < Excitation energies: 32 7.850267e-01 2.136183e+01 6.203426e-01 (2 -> 11) < Excitation energies: 33 7.869183e-01 2.141331e+01 9.758576e-01 (3 -> 13) < Excitation energies: 34 7.956167e-01 2.165001e+01 9.381395e-01 (2 -> 13) < Excitation energies: 35 8.246320e-01 2.243956e+01 5.762137e-01 (4 -> 13) < Excitation energies: 36 9.085601e-01 2.472338e+01 9.133785e-01 (1 -> 7) < Excitation energies: 37 9.618861e-01 2.617446e+01 8.905098e-01 (1 -> 8) < Excitation energies: 38 1.004260e+00 2.732751e+01 9.951758e-01 (1 -> 9) < Excitation energies: 39 1.009470e+00 2.746931e+01 9.949604e-01 (1 -> 10) < Excitation energies: 40 1.015228e+00 2.762599e+01 9.861295e-01 (1 -> 11) < Excitation energies: 41 1.017333e+00 2.768326e+01 9.855201e-01 (1 -> 12) < Excitation energies: 42 1.088764e+00 2.962702e+01 9.743170e-01 (1 -> 13) < Excitation energies: 43 1.353183e+00 3.682227e+01 9.747214e-01 (0 -> 7) < Excitation energies: 44 1.359236e+00 3.698699e+01 9.932691e-01 (0 -> 8) < Excitation energies: 45 1.438055e+00 3.913179e+01 9.133167e-01 (0 -> 9) < Excitation energies: 46 1.445893e+00 3.934508e+01 8.986176e-01 (0 -> 10) < Excitation energies: 47 1.448587e+00 3.941838e+01 8.659932e-01 (0 -> 12) < Excitation energies: 48 1.453102e+00 3.954122e+01 8.834486e-01 (0 -> 11) < Excitation energies: 49 1.553220e+00 4.226561e+01 9.840767e-01 (0 -> 13) > Excitation energies: 1 1.402671e-01 3.816893e+00 9.666273e-01 (6 -> 7) > Excitation energies: 2 1.478802e-01 4.024057e+00 2.938246e-02 (6 -> 7) > Excitation energies: 3 2.658137e-01 7.233218e+00 9.964902e-01 (6 -> 9) > Excitation energies: 4 2.683389e-01 7.301931e+00 9.373261e-01 (6 -> 8) > Excitation energies: 5 2.734487e-01 7.440977e+00 1.912465e-02 (6 -> 8) > Excitation energies: 6 2.761452e-01 7.514353e+00 9.611952e-01 (6 -> 10) > Excitation energies: 7 2.769724e-01 7.536862e+00 3.427080e-01 (6 -> 8) > Excitation energies: 8 2.848928e-01 7.752390e+00 2.246567e-01 (5 -> 7) > Excitation energies: 9 4.185298e-01 1.138887e+01 9.798919e-01 (6 -> 11) > Excitation energies: 10 4.276823e-01 1.163792e+01 -1.056041e-01 (5 -> 7) > Excitation energies: 11 4.424766e-01 1.204050e+01 5.050185e-02 (6 -> 12) > Excitation energies: 12 4.468855e-01 1.216047e+01 7.594152e-01 (6 -> 13) > Excitation energies: 13 4.544218e-01 1.236555e+01 7.133467e-01 (6 -> 12) > Excitation energies: 14 4.547914e-01 1.237560e+01 7.518041e-01 (5 -> 12) > Excitation energies: 15 5.486030e-01 1.492837e+01 1.047392e-02 (5 -> 13) > Excitation energies: 16 5.487717e-01 1.493296e+01 9.695079e-01 (4 -> 8) > Excitation energies: 17 5.886335e-01 1.601766e+01 4.254263e-01 (5 -> 13) > Excitation energies: 18 6.218738e-01 1.692218e+01 -6.277381e-01 (4 -> 10) > Excitation energies: 19 6.930431e-01 1.885881e+01 1.515246e-02 (6 -> 11) > Excitation energies: 20 6.974749e-01 1.897941e+01 1.520436e-02 (5 -> 11) > Excitation energies: 21 7.869188e-01 2.141332e+01 9.833706e-01 (4 -> 12) > Excitation energies: 22 7.881891e-01 2.144789e+01 8.770043e-03 (4 -> 11) > Excitation energies: 23 7.889795e-01 2.146940e+01 8.070462e-03 (4 -> 12) > Excitation energies: 24 7.926299e-01 2.156873e+01 1.042528e-02 (4 -> 12) > Excitation energies: 25 7.934115e-01 2.159000e+01 6.021733e-02 (4 -> 13) > Excitation energies: 26 7.949186e-01 2.163101e+01 9.660984e-01 (4 -> 13) > Excitation energies: 27 8.119259e-01 2.209381e+01 -5.965142e-02 (4 -> 10) > Excitation energies: 28 9.138524e-01 2.486739e+01 2.437049e-02 (4 -> 8) > Excitation energies: 29 9.141267e-01 2.487485e+01 5.398125e-02 (4 -> 11) > Excitation energies: 30 9.263020e-01 2.520616e+01 7.056218e-01 (4 -> 11) > Excitation energies: 31 9.607537e-01 2.614365e+01 9.987165e-01 (3 -> 10) > Excitation energies: 32 9.657270e-01 2.627898e+01 9.925409e-01 (2 -> 10) > Excitation energies: 33 1.116451e+00 3.038042e+01 9.987755e-01 (3 -> 11) > Excitation energies: 34 1.120478e+00 3.049000e+01 9.853681e-01 (2 -> 11) > Excitation energies: 35 1.129572e+00 3.073746e+01 8.345443e-01 (3 -> 12) > Excitation energies: 36 1.140281e+00 3.102887e+01 9.560450e-01 (2 -> 12) > Excitation energies: 37 1.145142e+00 3.116114e+01 7.587477e-01 (3 -> 13) > Excitation energies: 38 1.147767e+00 3.123258e+01 7.312089e-01 (2 -> 13) > Excitation energies: 39 1.182642e+00 3.218158e+01 3.890086e-01 (1 -> 10) > Excitation energies: 40 1.214988e+00 3.306177e+01 1.546368e-01 (4 -> 12) > Excitation energies: 41 1.223051e+00 3.328119e+01 -2.746832e-01 (1 -> 11) > Excitation energies: 42 1.237487e+00 3.367402e+01 -5.454275e-01 (1 -> 11) > Excitation energies: 43 1.308610e+00 3.560936e+01 9.974448e-01 (0 -> 7) > Excitation energies: 44 1.405977e+00 3.825890e+01 9.991958e-01 (0 -> 8) > Excitation energies: 45 1.406572e+00 3.827507e+01 9.991492e-01 (0 -> 9) > Excitation energies: 46 1.602761e+00 4.361370e+01 9.743423e-01 (0 -> 10) > Excitation energies: 47 1.721239e+00 4.683767e+01 9.910939e-01 (0 -> 11) > Excitation energies: 48 1.735730e+00 4.723200e+01 9.955583e-01 (0 -> 12) > Excitation energies: 49 1.745834e+00 4.750695e+01 9.950997e-01 (0 -> 13) < Total dipole moment: 0 1.297759e-01 -2.690253e-02 -9.171420e-03 1.328520e-01 3.298575e-01 -6.837943e-02 -2.331143e-02 3.376761e-01 < Total dipole moment: 1 2.284667e-01 -1.880364e-02 2.598888e-03 2.292539e-01 5.807045e-01 -4.779409e-02 6.605717e-03 5.827055e-01 < Total dipole moment: 2 1.431312e-01 -2.948127e-02 -9.066665e-03 1.464168e-01 3.638033e-01 -7.493394e-02 -2.304517e-02 3.721546e-01 < Total dipole moment: 3 2.568917e-01 -1.933034e-02 7.555769e-04 2.576191e-01 6.529538e-01 -4.913283e-02 1.920485e-03 6.548025e-01 < Total dipole moment: 4 1.750002e-01 -2.960190e-02 -1.074272e-02 1.778110e-01 4.448061e-01 -7.524055e-02 -2.730527e-02 4.519505e-01 < Total dipole moment: 5 2.009901e-01 -4.246790e-02 -1.903393e-02 2.063077e-01 5.108661e-01 -1.079427e-01 -4.837942e-02 5.243819e-01 < Total dipole moment: 6 2.194303e-01 -4.081791e-02 -1.929776e-02 2.240271e-01 5.577363e-01 -1.037488e-01 -4.905002e-02 5.694203e-01 < Total dipole moment: 7 -1.808730e-01 -1.904516e-02 -4.375327e-06 1.818729e-01 -4.597334e-01 -4.840798e-02 -1.112098e-05 4.622750e-01 < Total dipole moment: 8 5.516823e-01 -1.663432e-02 5.670465e-03 5.519621e-01 1.402237e+00 -4.228023e-02 1.441289e-02 1.402948e+00 < Total dipole moment: 9 -1.220883e-01 -2.135290e-02 -1.471224e-03 1.239502e-01 -3.103175e-01 -5.427367e-02 -3.739479e-03 3.150501e-01 < Total dipole moment: 10 -4.432808e-02 5.410671e-04 3.609691e-04 4.433285e-02 -1.126708e-01 1.375256e-03 9.174922e-04 1.126829e-01 < Total dipole moment: 11 4.940298e-01 -6.175261e-03 -1.853890e-04 4.940684e-01 1.255699e+00 -1.569595e-02 -4.712118e-04 1.255797e+00 < Total dipole moment: 12 4.719401e-01 -1.806184e-02 1.694701e-03 4.722887e-01 1.199552e+00 -4.590864e-02 4.307500e-03 1.200438e+00 < Total dipole moment: 13 2.609248e-01 -5.427084e-02 3.908817e-04 2.665093e-01 6.632047e-01 -1.379427e-01 9.935224e-04 6.773992e-01 < Total dipole moment: 14 -1.445225e-01 -1.098016e-01 -2.763465e-02 1.835942e-01 -3.673396e-01 -2.790879e-01 -7.024030e-02 4.666499e-01 < Total dipole moment: 15 6.839120e-01 5.556225e-02 -2.475377e-02 6.866117e-01 1.738331e+00 1.412252e-01 -6.291782e-02 1.745193e+00 < Total dipole moment: 16 2.577834e-01 -3.381584e-02 5.528347e-03 2.600506e-01 6.552201e-01 -8.595132e-02 1.405166e-02 6.609829e-01 < Total dipole moment: 17 1.637784e-01 -3.922852e-03 4.340987e-03 1.638828e-01 4.162831e-01 -9.970898e-03 1.103369e-02 4.165487e-01 < Total dipole moment: 18 3.491434e-01 -1.051156e-02 -3.979241e-03 3.493243e-01 8.874343e-01 -2.671773e-02 -1.011422e-02 8.878940e-01 < Total dipole moment: 19 -1.500776e-02 1.735588e-02 5.233099e-03 2.353390e-02 -3.814592e-02 4.411425e-02 1.330121e-02 5.981723e-02 < Total dipole moment: 20 3.575997e-01 -4.042438e-02 1.652687e-03 3.598811e-01 9.089279e-01 -1.027485e-01 4.200713e-03 9.147267e-01 < Total dipole moment: 21 -1.289713e-02 -5.533285e-02 -4.640193e-03 5.700519e-02 -3.278124e-02 -1.406421e-01 -1.179420e-02 1.448928e-01 < Total dipole moment: 22 4.019140e-02 -8.074320e-03 -2.441469e-02 4.771394e-02 1.021564e-01 -2.052288e-02 -6.205596e-02 1.212768e-01 < Total dipole moment: 23 4.832985e-02 -5.256515e-02 -5.616703e-03 7.162693e-02 1.228423e-01 -1.336073e-01 -1.427624e-02 1.820575e-01 < Total dipole moment: 24 9.436352e-02 -1.117178e-02 -2.390186e-02 9.798256e-02 2.398482e-01 -2.839583e-02 -6.075249e-02 2.490469e-01 < Total dipole moment: 25 1.110182e-01 -3.446521e-02 -1.409364e-02 1.170962e-01 2.821802e-01 -8.760183e-02 -3.582246e-02 2.976289e-01 < Total dipole moment: 26 -3.001631e-01 -3.749229e-02 -1.780141e-02 3.030189e-01 -7.629386e-01 -9.529592e-02 -4.524667e-02 7.701973e-01 < Total dipole moment: 27 2.850411e-01 -4.266072e-02 -6.275638e-03 2.882841e-01 7.245023e-01 -1.084328e-01 -1.595108e-02 7.327453e-01 < Total dipole moment: 28 -1.880379e-01 -4.711817e-02 -1.223420e-02 1.942371e-01 -4.779447e-01 -1.197625e-01 -3.109625e-02 4.937015e-01 < Total dipole moment: 29 -2.106835e-01 2.316107e-03 -4.319934e-04 2.106967e-01 -5.355042e-01 5.886959e-03 -1.098018e-03 5.355377e-01 < Total dipole moment: 30 2.005884e-01 2.305272e-02 -5.877419e-03 2.019942e-01 5.098449e-01 5.859418e-02 -1.493891e-02 5.134182e-01 < Total dipole moment: 31 4.023441e-01 -1.190694e-02 -8.398123e-03 4.026079e-01 1.022657e+00 -3.026443e-02 -2.134590e-02 1.023327e+00 < Total dipole moment: 32 2.192850e-01 -3.664329e-02 -7.800366e-03 2.224623e-01 5.573670e-01 -9.313796e-02 -1.982656e-02 5.654430e-01 < Total dipole moment: 33 1.192222e-01 -4.501691e-02 6.742896e-04 1.274398e-01 3.030326e-01 -1.144216e-01 1.713873e-03 3.239198e-01 < Total dipole moment: 34 1.790789e-01 -2.790904e-03 -1.710077e-02 1.799152e-01 4.551732e-01 -7.093773e-03 -4.346583e-02 4.572989e-01 < Total dipole moment: 35 9.164508e-02 -1.506773e-02 -1.162201e-02 9.359983e-02 2.329386e-01 -3.829835e-02 -2.954021e-02 2.379071e-01 < Total dipole moment: 36 1.402030e-01 -3.914022e-02 -1.362767e-02 1.462004e-01 3.563606e-01 -9.948455e-02 -3.463809e-02 3.716044e-01 < Total dipole moment: 37 1.453359e-01 -3.569085e-02 -1.533190e-02 1.504375e-01 3.694072e-01 -9.071710e-02 -3.896980e-02 3.823740e-01 < Total dipole moment: 38 -4.451460e-01 -1.409649e-01 -3.514387e-02 4.682533e-01 -1.131448e+00 -3.582971e-01 -8.932683e-02 1.190181e+00 < Total dipole moment: 39 7.262388e-01 7.826883e-02 -2.964243e-02 7.310454e-01 1.845915e+00 1.989396e-01 -7.534356e-02 1.858133e+00 < Total dipole moment: 40 5.195276e-01 -9.282268e-02 1.634395e-02 5.280077e-01 1.320508e+00 -2.359318e-01 4.154218e-02 1.342062e+00 < Total dipole moment: 41 -2.132184e-01 4.054536e-02 1.278241e-02 2.174153e-01 -5.419473e-01 1.030560e-01 3.248964e-02 5.526147e-01 < Total dipole moment: 42 2.561254e-01 -2.987329e-02 -9.212664e-03 2.580261e-01 6.510059e-01 -7.593033e-02 -2.341626e-02 6.558372e-01 < Total dipole moment: 43 7.577021e-02 -7.406365e-02 -3.108965e-02 1.104224e-01 1.925887e-01 -1.882511e-01 -7.902203e-02 2.806659e-01 < Total dipole moment: 44 1.088610e-01 -7.575004e-02 -3.302889e-02 1.366737e-01 2.766972e-01 -1.925374e-01 -8.395108e-02 3.473900e-01 < Total dipole moment: 45 -3.112810e-01 -1.411020e-01 -5.100982e-02 3.455541e-01 -7.911975e-01 -3.586457e-01 -1.296540e-01 8.783111e-01 < Total dipole moment: 46 4.592261e-01 8.133847e-03 -4.574851e-02 4.615709e-01 1.167237e+00 2.067418e-02 -1.162811e-01 1.173196e+00 < Total dipole moment: 47 -1.001315e-01 -2.236355e-02 -4.606676e-03 1.027019e-01 -2.545090e-01 -5.684248e-02 -1.170901e-02 2.610422e-01 < Total dipole moment: 48 3.155900e-01 -1.010527e-01 -1.010958e-03 3.313755e-01 8.021499e-01 -2.568505e-01 -2.569599e-03 8.422727e-01 < Total dipole moment: 49 2.031393e-01 -6.466809e-02 -2.579498e-02 2.147392e-01 5.163287e-01 -1.643699e-01 -6.556431e-02 5.458126e-01 > Total dipole moment: 0 6.897991e+00 -1.585790e-01 7.604333e-04 6.899814e+00 1.753295e+01 -4.030676e-01 1.932829e-03 1.753758e+01 > Total dipole moment: 1 8.211064e+00 -1.853922e-01 9.394598e-03 8.213162e+00 2.087045e+01 -4.712201e-01 2.387869e-02 2.087578e+01 > Total dipole moment: 2 6.899205e+00 -1.586037e-01 7.684115e-04 6.901027e+00 1.753603e+01 -4.031306e-01 1.953108e-03 1.754067e+01 > Total dipole moment: 3 8.121659e+00 -1.739176e-01 6.142819e-03 8.123524e+00 2.064320e+01 -4.420546e-01 1.561349e-02 2.064794e+01 > Total dipole moment: 4 7.983592e+00 -1.830273e-01 7.522027e-03 7.985693e+00 2.029227e+01 -4.652090e-01 1.911909e-02 2.029761e+01 > Total dipole moment: 5 6.898750e+00 -1.585930e-01 7.645952e-04 6.900573e+00 1.753488e+01 -4.031033e-01 1.943408e-03 1.753951e+01 > Total dipole moment: 6 7.230218e+00 -1.757321e-01 1.571573e-03 7.232353e+00 1.837738e+01 -4.466666e-01 3.994540e-03 1.838281e+01 > Total dipole moment: 7 7.043541e+00 -1.621117e-01 1.658159e-03 7.045407e+00 1.790290e+01 -4.120470e-01 4.214620e-03 1.790764e+01 > Total dipole moment: 8 6.969531e+00 -1.594057e-01 8.691473e-04 6.971353e+00 1.771478e+01 -4.051689e-01 2.209153e-03 1.771942e+01 > Total dipole moment: 9 7.265784e+00 -2.743651e-01 -3.177139e-02 7.271032e+00 1.846779e+01 -6.973667e-01 -8.075485e-02 1.848112e+01 > Total dipole moment: 10 6.915685e+00 -1.606860e-01 6.707283e-04 6.917552e+00 1.757792e+01 -4.084230e-01 1.704822e-03 1.758267e+01 > Total dipole moment: 11 6.899883e+00 -1.594936e-01 7.435674e-04 6.901726e+00 1.753776e+01 -4.053923e-01 1.889960e-03 1.754244e+01 > Total dipole moment: 12 7.060737e+00 4.959640e-02 2.654913e-02 7.060961e+00 1.794661e+01 1.260615e-01 6.748118e-02 1.794718e+01 > Total dipole moment: 13 7.023555e+00 -3.303939e-01 -2.053477e-03 7.031322e+00 1.785210e+01 -8.397777e-01 -5.219420e-03 1.787184e+01 > Total dipole moment: 14 7.135463e+00 -2.129192e-01 9.762028e-03 7.138645e+00 1.813654e+01 -5.411868e-01 2.481260e-02 1.814463e+01 > Total dipole moment: 15 6.898046e+00 -1.585617e-01 7.639126e-04 6.899868e+00 1.753309e+01 -4.030237e-01 1.941672e-03 1.753772e+01 > Total dipole moment: 16 7.959398e+00 -1.918797e-01 3.500695e-06 7.961710e+00 2.023077e+01 -4.877096e-01 8.897880e-06 2.023665e+01 > Total dipole moment: 17 6.981545e+00 -1.413251e-01 6.224445e-03 6.982979e+00 1.774532e+01 -3.592127e-01 1.582096e-02 1.774896e+01 > Total dipole moment: 18 7.074778e+00 -1.511616e-01 3.917415e-03 7.076394e+00 1.798230e+01 -3.842146e-01 9.957078e-03 1.798640e+01 > Total dipole moment: 19 6.898318e+00 -1.586113e-01 7.531444e-04 6.900141e+00 1.753378e+01 -4.031499e-01 1.914302e-03 1.753841e+01 > Total dipole moment: 20 6.898319e+00 -1.586054e-01 7.504413e-04 6.900142e+00 1.753378e+01 -4.031349e-01 1.907432e-03 1.753842e+01 > Total dipole moment: 21 7.008726e+00 -5.086481e-01 -1.566172e-02 7.027176e+00 1.781441e+01 -1.292855e+00 -3.980812e-02 1.786130e+01 > Total dipole moment: 22 6.898093e+00 -1.585881e-01 7.581169e-04 6.899916e+00 1.753321e+01 -4.030907e-01 1.926941e-03 1.753784e+01 > Total dipole moment: 23 6.898091e+00 -1.586032e-01 7.597936e-04 6.899914e+00 1.753320e+01 -4.031292e-01 1.931203e-03 1.753783e+01 > Total dipole moment: 24 6.898098e+00 -1.586079e-01 7.591959e-04 6.899921e+00 1.753322e+01 -4.031411e-01 1.929684e-03 1.753785e+01 > Total dipole moment: 25 6.898850e+00 -1.574012e-01 8.696127e-04 6.900645e+00 1.753513e+01 -4.000741e-01 2.210336e-03 1.753969e+01 > Total dipole moment: 26 7.070330e+00 1.679251e-01 3.313818e-02 7.072401e+00 1.797099e+01 4.268232e-01 8.422886e-02 1.797625e+01 > Total dipole moment: 27 6.901884e+00 -1.587262e-01 7.062662e-04 6.903709e+00 1.754284e+01 -4.034419e-01 1.795150e-03 1.754748e+01 > Total dipole moment: 28 6.898927e+00 -1.587461e-01 7.333602e-04 6.900753e+00 1.753533e+01 -4.034924e-01 1.864016e-03 1.753997e+01 > Total dipole moment: 29 6.899715e+00 -1.590000e-01 6.410753e-04 6.901547e+00 1.753733e+01 -4.041378e-01 1.629451e-03 1.754199e+01 > Total dipole moment: 30 7.061237e+00 -2.134776e-01 -1.817726e-02 7.064487e+00 1.794788e+01 -5.426061e-01 -4.620199e-02 1.795614e+01 > Total dipole moment: 31 6.205895e+00 -1.522350e-01 -5.086206e-03 6.207764e+00 1.577381e+01 -3.869428e-01 -1.292785e-02 1.577856e+01 > Total dipole moment: 32 6.215851e+00 -1.477519e-01 -4.312282e-03 6.217608e+00 1.579912e+01 -3.755479e-01 -1.096073e-02 1.580359e+01 > Total dipole moment: 33 6.296974e+00 -2.560711e-01 -3.988072e-02 6.302304e+00 1.600531e+01 -6.508680e-01 -1.013667e-01 1.601886e+01 > Total dipole moment: 34 6.307730e+00 -2.512578e-01 -3.811423e-02 6.312848e+00 1.603265e+01 -6.386338e-01 -9.687672e-02 1.604566e+01 > Total dipole moment: 35 6.301924e+00 -3.709922e-01 -8.124749e-03 6.312839e+00 1.601790e+01 -9.429684e-01 -2.065106e-02 1.604564e+01 > Total dipole moment: 36 6.159384e+00 -4.737271e-01 -1.246560e-02 6.177587e+00 1.565560e+01 -1.204094e+00 -3.168439e-02 1.570186e+01 > Total dipole moment: 37 6.232990e+00 1.108197e-01 3.007016e-02 6.234048e+00 1.584268e+01 2.816757e-01 7.643075e-02 1.584537e+01 > Total dipole moment: 38 6.229817e+00 1.833595e-01 3.574770e-02 6.232617e+00 1.583462e+01 4.660535e-01 9.086161e-02 1.584174e+01 > Total dipole moment: 39 6.777659e+00 -1.504873e-01 -8.348987e-04 6.779330e+00 1.722709e+01 -3.825006e-01 -2.122101e-03 1.723134e+01 > Total dipole moment: 40 6.896501e+00 -1.683822e-01 -4.355858e-05 6.898556e+00 1.752916e+01 -4.279850e-01 -1.107149e-04 1.753438e+01 > Total dipole moment: 41 6.864976e+00 -1.605634e-01 -1.676227e-03 6.866854e+00 1.744903e+01 -4.081115e-01 -4.260545e-03 1.745380e+01 > Total dipole moment: 42 6.643321e+00 -1.386812e-01 -7.400903e-03 6.644773e+00 1.688564e+01 -3.524924e-01 -1.881122e-02 1.688933e+01 > Total dipole moment: 43 7.491469e+00 -1.695606e-01 2.958450e-03 7.493388e+00 1.904142e+01 -4.309801e-01 7.519632e-03 1.904630e+01 > Total dipole moment: 44 7.322405e+00 -1.683573e-01 1.558367e-03 7.324340e+00 1.861170e+01 -4.279216e-01 3.960975e-03 1.861662e+01 > Total dipole moment: 45 7.319832e+00 -1.559736e-01 -7.145766e-04 7.321493e+00 1.860516e+01 -3.964454e-01 -1.816273e-03 1.860938e+01 > Total dipole moment: 46 6.390636e+00 -1.574558e-01 -5.426222e-03 6.392578e+00 1.624338e+01 -4.002128e-01 -1.379208e-02 1.624832e+01 > Total dipole moment: 47 6.451971e+00 -2.581995e-01 -3.959563e-02 6.457257e+00 1.639928e+01 -6.562779e-01 -1.006421e-01 1.641271e+01 > Total dipole moment: 48 6.308587e+00 -4.941071e-01 -1.437738e-02 6.327924e+00 1.603483e+01 -1.255895e+00 -3.654367e-02 1.608398e+01 > Total dipole moment: 49 6.370958e+00 2.209746e-01 3.851876e-02 6.374905e+00 1.619336e+01 5.616614e-01 9.790494e-02 1.620340e+01 < Electronic dipole moment: 0 1.574628e-01 -1.556695e-02 4.972981e-03 1.583086e-01 4.002306e-01 -3.956724e-02 1.264006e-02 4.023803e-01 < Electronic dipole moment: 1 2.561536e-01 -7.468054e-03 1.674329e-02 2.568088e-01 6.510777e-01 -1.898190e-02 4.255721e-02 6.527431e-01 < Electronic dipole moment: 2 1.708181e-01 -1.814569e-02 5.077736e-03 1.718542e-01 4.341764e-01 -4.612175e-02 1.290632e-02 4.368100e-01 < Electronic dipole moment: 3 2.845786e-01 -7.994757e-03 1.489998e-02 2.850806e-01 7.233269e-01 -2.032065e-02 3.787197e-02 7.246027e-01 < Electronic dipole moment: 4 2.026871e-01 -1.826632e-02 3.401685e-03 2.035369e-01 5.151793e-01 -4.642837e-02 8.646224e-03 5.173394e-01 < Electronic dipole moment: 5 2.286770e-01 -3.113232e-02 -4.889525e-03 2.308383e-01 5.812392e-01 -7.913048e-02 -1.242794e-02 5.867326e-01 < Electronic dipole moment: 6 2.471172e-01 -2.948232e-02 -5.153357e-03 2.489230e-01 6.281094e-01 -7.493661e-02 -1.309853e-02 6.326993e-01 < Electronic dipole moment: 7 -1.531861e-01 -7.709579e-03 1.414003e-02 1.540304e-01 -3.893603e-01 -1.959580e-02 3.594037e-02 3.915063e-01 < Electronic dipole moment: 8 5.793692e-01 -5.298735e-03 1.981487e-02 5.797321e-01 1.472610e+00 -1.346804e-02 5.036437e-02 1.473532e+00 < Electronic dipole moment: 9 -9.440138e-02 -1.001732e-02 1.267318e-02 9.577357e-02 -2.399444e-01 -2.546148e-02 3.221201e-02 2.434322e-01 < Electronic dipole moment: 10 -1.664117e-02 1.187665e-02 1.450537e-02 2.506769e-02 -4.229764e-02 3.018744e-02 3.686898e-02 6.371573e-02 < Electronic dipole moment: 11 5.217167e-01 5.160323e-03 1.395901e-02 5.219289e-01 1.326072e+00 1.311623e-02 3.548028e-02 1.326611e+00 < Electronic dipole moment: 12 4.996271e-01 -6.726260e-03 1.583910e-02 4.999233e-01 1.269926e+00 -1.709645e-02 4.025899e-02 1.270679e+00 < Electronic dipole moment: 13 2.886117e-01 -4.293525e-02 1.453528e-02 2.921496e-01 7.335778e-01 -1.091306e-01 3.694501e-02 7.425704e-01 < Electronic dipole moment: 14 -1.168356e-01 -9.846603e-02 -1.349025e-02 1.533887e-01 -2.969665e-01 -2.502757e-01 -3.428881e-02 3.898753e-01 < Electronic dipole moment: 15 7.115990e-01 6.689783e-02 -1.060937e-02 7.148153e-01 1.808704e+00 1.700374e-01 -2.696633e-02 1.816880e+00 < Electronic dipole moment: 16 2.854703e-01 -2.248026e-02 1.967275e-02 2.870290e-01 7.255932e-01 -5.713913e-02 5.000315e-02 7.295551e-01 < Electronic dipole moment: 17 1.914653e-01 7.412732e-03 1.848539e-02 1.924983e-01 4.866563e-01 1.884129e-02 4.698518e-02 4.892820e-01 < Electronic dipole moment: 18 3.768303e-01 8.240224e-04 1.016516e-02 3.769683e-01 9.578074e-01 2.094456e-03 2.583726e-02 9.581581e-01 < Electronic dipole moment: 19 1.267915e-02 2.869146e-02 1.937750e-02 3.687070e-02 3.222720e-02 7.292643e-02 4.925270e-02 9.371598e-02 < Electronic dipole moment: 20 3.852866e-01 -2.908880e-02 1.579709e-02 3.867059e-01 9.793010e-01 -7.393636e-02 4.015220e-02 9.829086e-01 < Electronic dipole moment: 21 1.478978e-02 -4.399727e-02 9.504209e-03 4.737961e-02 3.759189e-02 -1.118299e-01 2.415729e-02 1.204270e-01 < Electronic dipole moment: 22 6.787831e-02 3.261263e-03 -1.027029e-02 6.872831e-02 1.725295e-01 8.289307e-03 -2.610447e-02 1.746900e-01 < Electronic dipole moment: 23 7.601677e-02 -4.122957e-02 8.527698e-03 8.689734e-02 1.932154e-01 -1.047951e-01 2.167525e-02 2.208711e-01 < Electronic dipole moment: 24 1.220504e-01 1.638084e-04 -9.757463e-03 1.224400e-01 3.102213e-01 4.163594e-04 -2.480100e-02 3.112114e-01 < Electronic dipole moment: 25 1.387051e-01 -2.312962e-02 5.076227e-05 1.406204e-01 3.525533e-01 -5.878965e-02 1.290249e-04 3.574214e-01 < Electronic dipole moment: 26 -2.724762e-01 -2.615671e-02 -3.657006e-03 2.737532e-01 -6.925655e-01 -6.648373e-02 -9.295184e-03 6.958114e-01 < Electronic dipole moment: 27 3.127280e-01 -3.132514e-02 7.868763e-03 3.143914e-01 7.948754e-01 -7.962057e-02 2.000041e-02 7.991035e-01 < Electronic dipole moment: 28 -1.603510e-01 -3.578259e-02 1.910197e-03 1.643060e-01 -4.075716e-01 -9.095029e-02 4.855237e-03 4.176244e-01 < Electronic dipole moment: 29 -1.829966e-01 1.365169e-02 1.371241e-02 1.840167e-01 -4.651311e-01 3.469914e-02 3.485347e-02 4.677240e-01 < Electronic dipole moment: 30 2.282753e-01 3.438830e-02 8.266982e-03 2.309989e-01 5.802180e-01 8.740637e-02 2.101258e-02 5.871408e-01 < Electronic dipole moment: 31 4.300311e-01 -5.713565e-04 5.746278e-03 4.300698e-01 1.093030e+00 -1.452244e-03 1.460558e-02 1.093129e+00 < Electronic dipole moment: 32 2.469719e-01 -2.530770e-02 6.344035e-03 2.483462e-01 6.277401e-01 -6.432578e-02 1.612493e-02 6.312333e-01 < Electronic dipole moment: 33 1.469091e-01 -3.368132e-02 1.481869e-02 1.514474e-01 3.734057e-01 -8.560940e-02 3.766536e-02 3.849409e-01 < Electronic dipole moment: 34 2.067658e-01 8.544679e-03 -2.956369e-03 2.069634e-01 5.255464e-01 2.171841e-02 -7.514341e-03 5.260486e-01 < Electronic dipole moment: 35 1.193320e-01 -3.732143e-03 2.522391e-03 1.194170e-01 3.033117e-01 -9.486163e-03 6.411280e-03 3.035278e-01 < Electronic dipole moment: 36 1.678899e-01 -2.780464e-02 5.167314e-04 1.701775e-01 4.267337e-01 -7.067236e-02 1.313400e-03 4.325482e-01 < Electronic dipole moment: 37 1.730229e-01 -2.435526e-02 -1.187495e-03 1.747326e-01 4.397803e-01 -6.190492e-02 -3.018311e-03 4.441262e-01 < Electronic dipole moment: 38 -4.174591e-01 -1.296293e-01 -2.099947e-02 4.376263e-01 -1.061075e+00 -3.294849e-01 -5.337534e-02 1.112335e+00 < Electronic dipole moment: 39 7.539257e-01 8.960441e-02 -1.549803e-02 7.593899e-01 1.916288e+00 2.277517e-01 -3.939208e-02 1.930177e+00 < Electronic dipole moment: 40 5.472145e-01 -8.148709e-02 3.048835e-02 5.540879e-01 1.390881e+00 -2.071196e-01 7.749367e-02 1.408351e+00 < Electronic dipole moment: 41 -1.855315e-01 5.188094e-02 2.692681e-02 1.945216e-01 -4.715742e-01 1.318682e-01 6.844113e-02 4.944246e-01 < Electronic dipole moment: 42 2.838123e-01 -1.853770e-02 4.931737e-03 2.844598e-01 7.213790e-01 -4.711815e-02 1.253523e-02 7.230248e-01 < Electronic dipole moment: 43 1.034571e-01 -6.272807e-02 -1.694525e-02 1.221693e-01 2.629618e-01 -1.594389e-01 -4.307054e-02 3.105234e-01 < Electronic dipole moment: 44 1.365480e-01 -6.441445e-02 -1.888449e-02 1.521552e-01 3.470704e-01 -1.637252e-01 -4.799959e-02 3.867399e-01 < Electronic dipole moment: 45 -2.835941e-01 -1.297665e-01 -3.686541e-02 3.140446e-01 -7.208244e-01 -3.298335e-01 -9.370256e-02 7.982219e-01 < Electronic dipole moment: 46 4.869130e-01 1.946943e-02 -3.160411e-02 4.883259e-01 1.237610e+00 4.948637e-02 -8.032965e-02 1.241201e+00 < Electronic dipole moment: 47 -7.244462e-02 -1.102797e-02 9.537725e-03 7.389727e-02 -1.841359e-01 -2.803030e-02 2.424248e-02 1.878282e-01 < Electronic dipole moment: 48 3.432769e-01 -8.971716e-02 1.313344e-02 3.550503e-01 8.725230e-01 -2.280383e-01 3.338189e-02 9.024479e-01 < Electronic dipole moment: 49 2.308262e-01 -5.333250e-02 -1.165058e-02 2.371936e-01 5.867018e-01 -1.355577e-01 -2.961282e-02 6.028862e-01 > Electronic dipole moment: 0 6.925678e+00 -1.472434e-01 1.490483e-02 6.927259e+00 1.760332e+01 -3.742554e-01 3.788432e-02 1.760734e+01 > Electronic dipole moment: 1 8.238751e+00 -1.740566e-01 2.353900e-02 8.240623e+00 2.094082e+01 -4.424079e-01 5.983018e-02 2.094558e+01 > Electronic dipole moment: 2 6.926891e+00 -1.472682e-01 1.491281e-02 6.928473e+00 1.760641e+01 -3.743184e-01 3.790460e-02 1.761042e+01 > Electronic dipole moment: 3 8.149346e+00 -1.625820e-01 2.028722e-02 8.150993e+00 2.071358e+01 -4.132424e-01 5.156498e-02 2.071776e+01 > Electronic dipole moment: 4 8.011278e+00 -1.716917e-01 2.166643e-02 8.013147e+00 2.036264e+01 -4.363969e-01 5.507058e-02 2.036739e+01 > Electronic dipole moment: 5 6.926437e+00 -1.472574e-01 1.490900e-02 6.928018e+00 1.760525e+01 -3.742911e-01 3.789490e-02 1.760927e+01 > Electronic dipole moment: 6 7.257904e+00 -1.643965e-01 1.571597e-02 7.259783e+00 1.844776e+01 -4.178544e-01 3.994603e-02 1.845253e+01 > Electronic dipole moment: 7 7.071228e+00 -1.507761e-01 1.580256e-02 7.072853e+00 1.797327e+01 -3.832348e-01 4.016611e-02 1.797740e+01 > Electronic dipole moment: 8 6.997218e+00 -1.480701e-01 1.501355e-02 6.998800e+00 1.778516e+01 -3.763567e-01 3.816064e-02 1.778918e+01 > Electronic dipole moment: 9 7.293471e+00 -2.630295e-01 -1.762699e-02 7.298234e+00 1.853816e+01 -6.685545e-01 -4.480336e-02 1.855026e+01 > Electronic dipole moment: 10 6.943372e+00 -1.493504e-01 1.481513e-02 6.944994e+00 1.764830e+01 -3.796109e-01 3.765631e-02 1.765242e+01 > Electronic dipole moment: 11 6.927570e+00 -1.481580e-01 1.488797e-02 6.929170e+00 1.760813e+01 -3.765801e-01 3.784145e-02 1.761220e+01 > Electronic dipole moment: 12 7.088424e+00 6.093199e-02 4.069354e-02 7.088803e+00 1.801698e+01 1.548737e-01 1.034327e-01 1.801794e+01 > Electronic dipole moment: 13 7.051242e+00 -3.190583e-01 1.209092e-02 7.058467e+00 1.792247e+01 -8.109655e-01 3.073207e-02 1.794084e+01 > Electronic dipole moment: 14 7.163149e+00 -2.015836e-01 2.390643e-02 7.166025e+00 1.820691e+01 -5.123746e-01 6.076409e-02 1.821422e+01 > Electronic dipole moment: 15 6.925732e+00 -1.472261e-01 1.490831e-02 6.927313e+00 1.760346e+01 -3.742115e-01 3.789316e-02 1.760748e+01 > Electronic dipole moment: 16 7.987085e+00 -1.805441e-01 1.414790e-02 7.989137e+00 2.030115e+01 -4.588974e-01 3.596039e-02 2.030637e+01 > Electronic dipole moment: 17 7.009232e+00 -1.299895e-01 2.036885e-02 7.010467e+00 1.781570e+01 -3.304005e-01 5.177245e-02 1.781883e+01 > Electronic dipole moment: 18 7.102465e+00 -1.398261e-01 1.806182e-02 7.103864e+00 1.805267e+01 -3.554024e-01 4.590857e-02 1.805622e+01 > Electronic dipole moment: 19 6.926004e+00 -1.472758e-01 1.489755e-02 6.927586e+00 1.760415e+01 -3.743377e-01 3.786579e-02 1.760817e+01 > Electronic dipole moment: 20 6.926006e+00 -1.472698e-01 1.489484e-02 6.927588e+00 1.760415e+01 -3.743227e-01 3.785892e-02 1.760817e+01 > Electronic dipole moment: 21 7.036413e+00 -4.973125e-01 -1.517316e-03 7.053965e+00 1.788478e+01 -1.264043e+00 -3.856634e-03 1.792939e+01 > Electronic dipole moment: 22 6.925780e+00 -1.472525e-01 1.490252e-02 6.927361e+00 1.760358e+01 -3.742785e-01 3.787843e-02 1.760760e+01 > Electronic dipole moment: 23 6.925777e+00 -1.472676e-01 1.490419e-02 6.927359e+00 1.760357e+01 -3.743170e-01 3.788269e-02 1.760759e+01 > Electronic dipole moment: 24 6.925785e+00 -1.472723e-01 1.490360e-02 6.927367e+00 1.760359e+01 -3.743290e-01 3.788117e-02 1.760761e+01 > Electronic dipole moment: 25 6.926537e+00 -1.460656e-01 1.501401e-02 6.928093e+00 1.760550e+01 -3.712619e-01 3.816182e-02 1.760946e+01 > Electronic dipole moment: 26 7.098017e+00 1.792607e-01 4.728258e-02 7.100437e+00 1.804136e+01 4.556354e-01 1.201804e-01 1.804752e+01 > Electronic dipole moment: 27 6.929571e+00 -1.473906e-01 1.485067e-02 6.931154e+00 1.761322e+01 -3.746297e-01 3.774664e-02 1.761724e+01 > Electronic dipole moment: 28 6.926614e+00 -1.474105e-01 1.487776e-02 6.928198e+00 1.760570e+01 -3.746802e-01 3.781550e-02 1.760973e+01 > Electronic dipole moment: 29 6.927402e+00 -1.476644e-01 1.478548e-02 6.928992e+00 1.760770e+01 -3.753256e-01 3.758094e-02 1.761174e+01 > Electronic dipole moment: 30 7.088924e+00 -2.021420e-01 -4.032855e-03 7.091807e+00 1.801825e+01 -5.137939e-01 -1.025050e-02 1.802558e+01 > Electronic dipole moment: 31 6.233582e+00 -1.408994e-01 9.058196e-03 6.235180e+00 1.584419e+01 -3.581306e-01 2.302364e-02 1.584825e+01 > Electronic dipole moment: 32 6.243537e+00 -1.364163e-01 9.832119e-03 6.245035e+00 1.586949e+01 -3.467357e-01 2.499076e-02 1.587330e+01 > Electronic dipole moment: 33 6.324661e+00 -2.447356e-01 -2.573632e-02 6.329446e+00 1.607569e+01 -6.220559e-01 -6.541522e-02 1.608785e+01 > Electronic dipole moment: 34 6.335417e+00 -2.399223e-01 -2.396983e-02 6.340004e+00 1.610303e+01 -6.098217e-01 -6.092523e-02 1.611469e+01 > Electronic dipole moment: 35 6.329610e+00 -3.596567e-01 6.019652e-03 6.339823e+00 1.608827e+01 -9.141562e-01 1.530043e-02 1.611423e+01 > Electronic dipole moment: 36 6.187071e+00 -4.623915e-01 1.678806e-03 6.204326e+00 1.572597e+01 -1.175282e+00 4.267100e-03 1.576983e+01 > Electronic dipole moment: 37 6.260677e+00 1.221553e-01 4.421456e-02 6.262025e+00 1.591306e+01 3.104878e-01 1.123822e-01 1.591648e+01 > Electronic dipole moment: 38 6.257503e+00 1.946951e-01 4.989210e-02 6.260730e+00 1.590499e+01 4.948656e-01 1.268131e-01 1.591319e+01 > Electronic dipole moment: 39 6.805346e+00 -1.391517e-01 1.330950e-02 6.806782e+00 1.729747e+01 -3.536884e-01 3.382939e-02 1.730112e+01 > Electronic dipole moment: 40 6.924188e+00 -1.570466e-01 1.410084e-02 6.925983e+00 1.759953e+01 -3.991728e-01 3.584077e-02 1.760410e+01 > Electronic dipole moment: 41 6.892663e+00 -1.492278e-01 1.246817e-02 6.894290e+00 1.751941e+01 -3.792993e-01 3.169094e-02 1.752354e+01 > Electronic dipole moment: 42 6.671008e+00 -1.273456e-01 6.743499e-03 6.672227e+00 1.695602e+01 -3.236802e-01 1.714027e-02 1.695911e+01 > Electronic dipole moment: 43 7.519156e+00 -1.582250e-01 1.710285e-02 7.520840e+00 1.911179e+01 -4.021679e-01 4.347112e-02 1.911607e+01 > Electronic dipole moment: 44 7.350092e+00 -1.570217e-01 1.570277e-02 7.351786e+00 1.868207e+01 -3.991094e-01 3.991246e-02 1.868638e+01 > Electronic dipole moment: 45 7.347519e+00 -1.446380e-01 1.342982e-02 7.348955e+00 1.867553e+01 -3.676332e-01 3.413522e-02 1.867918e+01 > Electronic dipole moment: 46 6.418323e+00 -1.461202e-01 8.718179e-03 6.419992e+00 1.631375e+01 -3.714006e-01 2.215941e-02 1.631800e+01 > Electronic dipole moment: 47 6.479658e+00 -2.468640e-01 -2.545123e-02 6.484409e+00 1.646965e+01 -6.274657e-01 -6.469058e-02 1.648173e+01 > Electronic dipole moment: 48 6.336274e+00 -4.827715e-01 -2.329834e-04 6.354639e+00 1.610521e+01 -1.227083e+00 -5.921850e-04 1.615189e+01 > Electronic dipole moment: 49 6.398645e+00 2.323101e-01 5.266316e-02 6.403077e+00 1.626374e+01 5.904736e-01 1.338564e-01 1.627500e+01 < Transition dipole moment: 0 -> 1 1.816002e-02 2.201292e-02 6.006687e-01 6.013462e-01 4.615817e-02 5.595129e-02 1.526748e+00 1.528470e+00 < Transition dipole moment: 0 -> 2 7.633253e-02 6.006544e-01 -1.887082e-02 6.057792e-01 1.940180e-01 1.526711e+00 -4.796486e-02 1.539737e+00 < Transition dipole moment: 0 -> 3 -4.760309e-03 -9.783772e-03 1.725650e-03 1.101638e-02 -1.209950e-02 -2.486787e-02 4.386165e-03 2.800085e-02 < Transition dipole moment: 0 -> 4 -1.355815e-03 3.713544e-02 -9.550730e-03 3.836790e-02 -3.446139e-03 9.438889e-02 -2.427554e-02 9.752149e-02 < Transition dipole moment: 0 -> 5 7.519027e-01 -6.411535e-02 -6.697046e-03 7.546611e-01 1.911147e+00 -1.629650e-01 -1.702220e-02 1.918158e+00 < Transition dipole moment: 0 -> 6 7.851075e-02 5.781276e-03 8.781135e-03 7.921155e-02 1.995545e-01 1.469454e-02 2.231942e-02 2.013357e-01 < Transition dipole moment: 0 -> 7 -1.421625e-03 -1.832990e-02 3.370881e-02 3.839649e-02 -3.613412e-03 -4.658996e-02 8.567927e-02 9.759415e-02 < Transition dipole moment: 0 -> 8 -1.173251e-03 -2.691986e-03 7.392701e-04 3.028172e-03 -2.982107e-03 -6.842348e-03 1.879038e-03 7.696848e-03 < Transition dipole moment: 0 -> 9 5.741234e-02 1.524906e-01 9.031831e-03 1.631904e-01 1.459276e-01 3.875924e-01 2.295663e-02 4.147888e-01 < Transition dipole moment: 0 -> 10 -3.602896e-02 -4.418831e-02 -1.144680e-01 1.278813e-01 -9.157649e-02 -1.123155e-01 -2.909487e-01 3.250418e-01 < Transition dipole moment: 0 -> 11 1.215621e-01 5.922387e-01 -5.955192e-02 6.075117e-01 3.089802e-01 1.505321e+00 -1.513659e-01 1.544141e+00 < Transition dipole moment: 0 -> 12 -1.172043e-02 -7.571266e-02 -7.308069e-01 7.348119e-01 -2.979036e-02 -1.924424e-01 -1.857526e+00 1.867706e+00 < Transition dipole moment: 0 -> 13 -6.572708e-01 -5.325660e-02 -3.157722e-02 6.601805e-01 -1.670616e+00 -1.353648e-01 -8.026131e-02 1.678012e+00 < Transition dipole moment: 0 -> 14 3.040647e-01 1.297747e-02 -4.508307e-02 3.076625e-01 7.728554e-01 3.298544e-02 -1.145897e-01 7.820002e-01 < Transition dipole moment: 0 -> 15 3.626951e-02 1.738186e-02 2.508315e-02 4.740012e-02 9.218793e-02 4.418030e-02 6.375503e-02 1.204791e-01 < Transition dipole moment: 0 -> 16 -5.637971e-02 3.237301e-02 -9.621118e-03 6.572099e-02 -1.433030e-01 8.228400e-02 -2.445445e-02 1.670461e-01 < Transition dipole moment: 0 -> 17 1.966879e-01 -1.011647e-02 3.542303e-03 1.969798e-01 4.999310e-01 -2.571350e-02 9.003639e-03 5.006728e-01 < Transition dipole moment: 0 -> 18 5.030278e-02 -4.389963e-02 -8.853060e-01 8.878199e-01 1.278569e-01 -1.115817e-01 -2.250224e+00 2.256614e+00 < Transition dipole moment: 0 -> 19 1.373652e-01 1.025575e-02 -4.272912e-02 1.442226e-01 3.491477e-01 2.606753e-02 -1.086066e-01 3.665774e-01 < Transition dipole moment: 0 -> 20 1.833845e-01 -9.572945e-01 6.564648e-02 9.769094e-01 4.661171e-01 -2.433200e+00 1.668567e-01 2.483057e+00 < Transition dipole moment: 0 -> 21 -1.219875e-02 8.049629e-03 4.249221e-03 1.522044e-02 -3.100613e-02 2.046012e-02 1.080045e-02 3.868652e-02 < Transition dipole moment: 0 -> 22 -3.536283e-02 9.601016e-05 7.548296e-03 3.615958e-02 -8.988336e-02 2.440335e-04 1.918586e-02 9.190851e-02 < Transition dipole moment: 0 -> 23 5.463187e-03 -5.923888e-02 8.626587e-01 8.647075e-01 1.388604e-02 -1.505702e-01 2.192660e+00 2.197868e+00 < Transition dipole moment: 0 -> 24 4.299134e-02 8.143660e-01 9.296786e-02 8.207821e-01 1.092731e-01 2.069912e+00 2.363008e-01 2.086221e+00 < Transition dipole moment: 0 -> 25 8.066258e-01 1.988667e-01 2.930515e-03 8.307838e-01 2.050239e+00 5.054687e-01 7.448628e-03 2.111642e+00 < Transition dipole moment: 0 -> 26 -1.914500e-02 7.024923e-02 -1.378324e-01 1.558822e-01 -4.866173e-02 1.785558e-01 -3.503352e-01 3.962131e-01 < Transition dipole moment: 0 -> 27 2.257493e-02 -8.859571e-02 1.346011e-01 1.627154e-01 5.737976e-02 -2.251879e-01 3.421220e-01 4.135813e-01 < Transition dipole moment: 0 -> 28 -9.458500e-02 3.175079e-01 4.293678e-01 5.423231e-01 -2.404111e-01 8.070248e-01 1.091344e+00 1.378448e+00 < Transition dipole moment: 0 -> 29 2.688823e-02 -9.961667e-02 6.733013e-01 6.811615e-01 6.834307e-02 -2.532004e-01 1.711361e+00 1.731340e+00 < Transition dipole moment: 0 -> 30 1.644205e-01 -7.693755e-01 7.793242e-02 7.905987e-01 4.179154e-01 -1.955558e+00 1.980845e-01 2.009502e+00 < Transition dipole moment: 0 -> 31 -9.062219e-03 -4.478920e-02 -2.130906e-01 2.179354e-01 -2.303387e-02 -1.138428e-01 -5.416225e-01 5.539365e-01 < Transition dipole moment: 0 -> 32 7.482343e-02 -1.862845e-02 -1.155606e-02 7.796863e-02 1.901822e-01 -4.734880e-02 -2.937259e-02 1.981765e-01 < Transition dipole moment: 0 -> 33 -7.056017e-03 3.621854e-03 2.353980e-03 8.273236e-03 -1.793461e-02 9.205837e-03 5.983223e-03 2.102847e-02 < Transition dipole moment: 0 -> 34 -1.683991e-03 2.554481e-03 2.367630e-03 3.868704e-03 -4.280280e-03 6.492844e-03 6.017917e-03 9.833267e-03 < Transition dipole moment: 0 -> 35 9.954716e-01 -1.821557e-02 -4.649152e-03 9.956491e-01 2.530237e+00 -4.629936e-02 -1.181697e-02 2.530688e+00 < Transition dipole moment: 0 -> 36 -8.461485e-03 -5.894984e-03 -3.490078e-03 1.088707e-02 -2.150695e-02 -1.498356e-02 -8.870895e-03 2.767217e-02 < Transition dipole moment: 0 -> 37 1.747083e-01 3.035987e-02 6.970318e-03 1.774635e-01 4.440644e-01 7.716711e-02 1.771678e-02 4.510674e-01 < Transition dipole moment: 0 -> 38 -1.376540e-02 2.117361e-02 2.287825e-01 2.301722e-01 -3.498816e-02 5.381796e-02 5.815072e-01 5.850395e-01 < Transition dipole moment: 0 -> 39 6.320460e-03 1.647900e-02 -2.052918e-01 2.060491e-01 1.606501e-02 4.188545e-02 -5.217998e-01 5.237247e-01 < Transition dipole moment: 0 -> 40 1.163611e-02 -5.958236e-02 -2.679928e-02 6.636006e-02 2.957605e-02 -1.514433e-01 -6.811699e-02 1.686705e-01 < Transition dipole moment: 0 -> 41 -3.803020e-02 3.269466e-01 -1.427425e-02 3.294603e-01 -9.666314e-02 8.310155e-01 -3.628154e-02 8.374048e-01 < Transition dipole moment: 0 -> 42 6.199524e-02 5.626028e-03 3.523620e-03 6.234964e-02 1.575762e-01 1.429994e-02 8.956150e-03 1.584770e-01 < Transition dipole moment: 0 -> 43 7.485521e-01 4.779958e-03 3.681053e-03 7.485764e-01 1.902630e+00 1.214944e-02 9.356305e-03 1.902692e+00 < Transition dipole moment: 0 -> 44 5.870452e-02 3.712041e-03 1.107456e-03 5.883219e-02 1.492120e-01 9.435068e-03 2.814873e-03 1.495365e-01 < Transition dipole moment: 0 -> 45 8.886961e-03 -2.111698e-03 -1.481154e-02 1.740169e-02 2.258841e-02 -5.367402e-03 -3.764718e-02 4.423070e-02 < Transition dipole moment: 0 -> 46 7.720233e-03 -1.588283e-03 -5.974635e-02 6.026401e-02 1.962288e-02 -4.037014e-03 -1.518601e-01 1.531759e-01 < Transition dipole moment: 0 -> 47 3.807372e-03 6.885691e-03 2.101261e-02 2.243744e-02 9.677377e-03 1.750168e-02 5.340874e-02 5.703029e-02 < Transition dipole moment: 0 -> 48 1.949550e-02 -5.988391e-02 7.544402e-04 6.298196e-02 4.955263e-02 -1.522098e-01 1.917596e-03 1.600842e-01 < Transition dipole moment: 0 -> 49 9.910273e-02 9.947454e-03 3.077606e-03 9.964825e-02 2.518941e-01 2.528391e-02 7.822497e-03 2.532806e-01 > Transition dipole moment: 0 -> 1 -1.068793e-03 3.739911e-04 6.905418e-03 6.997641e-03 -2.716602e-03 9.505907e-04 1.755182e-02 1.778623e-02 > Transition dipole moment: 0 -> 2 2.999788e-06 1.007676e-05 2.092481e-04 2.095121e-04 7.624702e-06 2.561256e-05 5.318557e-04 5.325267e-04 > Transition dipole moment: 0 -> 3 -3.057853e-02 -4.686898e-03 6.229789e-03 3.155668e-02 -7.772290e-02 -1.191291e-02 1.583455e-02 8.020909e-02 > Transition dipole moment: 0 -> 4 -1.356782e-01 4.650784e-03 1.929917e-03 1.357716e-01 -3.448598e-01 1.182112e-02 4.905361e-03 3.450972e-01 > Transition dipole moment: 0 -> 5 -2.159529e-03 1.945418e-04 2.836794e-04 2.186752e-03 -5.488975e-03 4.944761e-04 7.210412e-04 5.558170e-03 > Transition dipole moment: 0 -> 6 -7.959588e-03 -1.247372e-02 -1.687334e-01 1.693810e-01 -2.023126e-02 -3.170504e-02 -4.288777e-01 4.305236e-01 > Transition dipole moment: 0 -> 7 -4.744691e-02 8.952203e-03 -3.488489e-03 4.840992e-02 -1.205980e-01 2.275423e-02 -8.866856e-03 1.230458e-01 > Transition dipole moment: 0 -> 8 1.352147e-04 2.605428e-03 8.230533e-03 8.634130e-03 3.436816e-04 6.622338e-03 2.091993e-02 2.194577e-02 > Transition dipole moment: 0 -> 9 -1.128826e-02 2.318782e-02 4.644452e-01 4.651607e-01 -2.869190e-02 5.893757e-02 1.180502e+00 1.182321e+00 > Transition dipole moment: 0 -> 10 2.858834e-03 2.081744e-02 2.552678e-02 3.306290e-02 7.266433e-03 5.291267e-02 6.488261e-02 8.403752e-02 > Transition dipole moment: 0 -> 11 1.212568e-02 1.318350e-02 8.795696e-04 1.793350e-02 3.082041e-02 3.350911e-02 2.235643e-03 4.558241e-02 > Transition dipole moment: 0 -> 12 -4.331821e-03 -4.910686e-02 1.577519e-01 1.652752e-01 -1.101039e-02 -1.248172e-01 4.009654e-01 4.200878e-01 > Transition dipole moment: 0 -> 13 6.593727e-02 1.890973e-01 1.027288e-01 2.250749e-01 1.675959e-01 4.806375e-01 2.611107e-01 5.720836e-01 > Transition dipole moment: 0 -> 14 -7.343803e-03 -1.530083e-01 3.471210e-01 3.794186e-01 -1.866609e-02 -3.889085e-01 8.822938e-01 9.643861e-01 > Transition dipole moment: 0 -> 15 6.853604e-04 -1.915797e-03 -3.595508e-04 2.066222e-03 1.742013e-03 -4.869472e-03 -9.138873e-04 5.251814e-03 > Transition dipole moment: 0 -> 16 7.236926e-04 -1.499817e-03 8.347089e-02 8.348750e-02 1.839444e-03 -3.812156e-03 2.121619e-01 2.122041e-01 > Transition dipole moment: 0 -> 17 9.579808e-02 -6.534804e-03 -1.148193e-03 9.602757e-02 2.434945e-01 -1.660982e-02 -2.918417e-03 2.440778e-01 > Transition dipole moment: 0 -> 18 5.539641e-01 -1.624406e-02 1.318316e-04 5.542022e-01 1.408036e+00 -4.128829e-02 3.350826e-04 1.408642e+00 > Transition dipole moment: 0 -> 19 -4.435271e-04 -1.428970e-03 4.425951e-03 4.672014e-03 -1.127334e-03 -3.632079e-03 1.124965e-02 1.187508e-02 > Transition dipole moment: 0 -> 20 -4.626868e-03 4.932033e-03 1.050263e-03 6.843677e-03 -1.176033e-02 1.253598e-02 2.669504e-03 1.739490e-02 > Transition dipole moment: 0 -> 21 -5.489818e-03 1.620835e-02 1.754670e-01 1.762995e-01 -1.395373e-02 4.119753e-02 4.459927e-01 4.481087e-01 > Transition dipole moment: 0 -> 22 -1.892113e-03 1.735929e-03 -2.280143e-04 2.577893e-03 -4.809272e-03 4.412292e-03 -5.795548e-04 6.552351e-03 > Transition dipole moment: 0 -> 23 2.812256e-04 -4.508223e-04 1.578213e-03 1.665258e-03 7.148043e-04 -1.145876e-03 4.011417e-03 4.232664e-03 > Transition dipole moment: 0 -> 24 -8.664958e-04 1.901476e-03 2.677617e-03 3.396478e-03 -2.202413e-03 4.833072e-03 6.805825e-03 8.632987e-03 > Transition dipole moment: 0 -> 25 -3.244250e-03 1.326496e-02 -2.973986e-03 1.397601e-02 -8.246064e-03 3.371617e-02 -7.559120e-03 3.552348e-02 > Transition dipole moment: 0 -> 26 -5.535662e-03 1.922831e-01 -1.481088e-02 1.929321e-01 -1.407025e-02 4.887350e-01 -3.764551e-02 4.903846e-01 > Transition dipole moment: 0 -> 27 6.983246e-02 -5.289176e-03 6.823228e-05 7.003251e-02 1.774964e-01 -1.344375e-02 1.734292e-04 1.780049e-01 > Transition dipole moment: 0 -> 28 -1.012039e-03 -1.805832e-05 3.499958e-03 3.643385e-03 -2.572347e-03 -4.589969e-05 8.896007e-03 9.260563e-03 > Transition dipole moment: 0 -> 29 1.191572e-03 6.328003e-04 3.580994e-03 3.826722e-03 3.028674e-03 1.608418e-03 9.101981e-03 9.726558e-03 > Transition dipole moment: 0 -> 30 4.514613e-02 -1.522240e-02 5.132506e-03 4.791907e-02 1.147500e-01 -3.869149e-02 1.304553e-02 1.217981e-01 > Transition dipole moment: 0 -> 31 -9.352853e-04 6.748310e-03 -2.447334e-02 2.540391e-02 -2.377259e-03 1.715250e-02 -6.220504e-02 6.457032e-02 > Transition dipole moment: 0 -> 32 -1.785831e-02 -2.357404e-02 -7.217975e-03 3.044263e-02 -4.539130e-02 -5.991925e-02 -1.834627e-02 7.737746e-02 > Transition dipole moment: 0 -> 33 1.148550e-03 -1.137996e-02 5.449116e-02 5.567863e-02 2.919323e-03 -2.892498e-02 1.385028e-01 1.415210e-01 > Transition dipole moment: 0 -> 34 2.210630e-02 5.015821e-02 1.514746e-02 5.686809e-02 5.618861e-02 1.274895e-01 3.850100e-02 1.445443e-01 > Transition dipole moment: 0 -> 35 6.244514e-02 1.114908e-02 -8.088046e-03 6.394618e-02 1.587197e-01 2.833815e-02 -2.055777e-02 1.625350e-01 > Transition dipole moment: 0 -> 36 9.716194e-03 -1.088932e-02 3.268562e-02 3.579569e-02 2.469611e-02 -2.767789e-02 8.307858e-02 9.098359e-02 > Transition dipole moment: 0 -> 37 -2.560183e-02 3.761488e-02 2.154838e-02 5.034546e-02 -6.507338e-02 9.560750e-02 5.477053e-02 1.279654e-01 > Transition dipole moment: 0 -> 38 1.963125e-02 -3.135946e-02 1.573909e-02 4.020598e-02 4.989766e-02 -7.970781e-02 4.000479e-02 1.021934e-01 > Transition dipole moment: 0 -> 39 9.747886e-02 -2.856005e-03 3.320506e-03 9.757720e-02 2.477666e-01 -7.259242e-03 8.439886e-03 2.480166e-01 > Transition dipole moment: 0 -> 40 -2.103129e-02 2.862016e-03 2.170248e-02 3.035628e-02 -5.345622e-02 7.274519e-03 5.516220e-02 7.715799e-02 > Transition dipole moment: 0 -> 41 7.896889e-02 -2.063560e-02 -2.574638e-03 8.166114e-02 2.007189e-01 -5.245048e-02 -6.544078e-03 2.075620e-01 > Transition dipole moment: 0 -> 42 2.222399e-01 -1.858076e-02 -2.072053e-03 2.230249e-01 5.648776e-01 -4.722759e-02 -5.266633e-03 5.668729e-01 > Transition dipole moment: 0 -> 43 -4.379431e-02 2.849735e-03 9.479267e-04 4.389716e-02 -1.113140e-01 7.243305e-03 2.409390e-03 1.115755e-01 > Transition dipole moment: 0 -> 44 -1.402690e-03 3.158511e-03 7.328222e-02 7.336367e-02 -3.565284e-03 8.028136e-03 1.862649e-01 1.864719e-01 > Transition dipole moment: 0 -> 45 -9.707777e-03 8.805926e-02 3.080064e-03 8.864627e-02 -2.467471e-02 2.238244e-01 7.828745e-03 2.253164e-01 > Transition dipole moment: 0 -> 46 2.642147e-01 -2.962351e-03 1.771424e-03 2.642372e-01 6.715668e-01 -7.529547e-03 4.502511e-03 6.716241e-01 > Transition dipole moment: 0 -> 47 -6.201352e-02 -4.430592e-03 1.906214e-03 6.220080e-02 -1.576227e-01 -1.126144e-02 4.845112e-03 1.580987e-01 > Transition dipole moment: 0 -> 48 7.197395e-03 -1.687128e-03 -3.444346e-02 3.522784e-02 1.829396e-02 -4.288252e-03 -8.754656e-02 8.954026e-02 > Transition dipole moment: 0 -> 49 1.597646e-02 -3.510318e-02 2.236435e-03 3.863266e-02 4.060813e-02 -8.922341e-02 5.684453e-03 9.819445e-02 < (inc. core rep.): -4.912965e+00 -1.336896e+02 < Total: -4.912965e+00 -1.336896e+02 > (inc. core rep.): 1.274665e+01 3.468568e+02 > Total: 1.274665e+01 3.468568e+02 < Energy of MO: 0 occ -1.391002e+00 -3.785140e+01 < Energy of MO: 1 occ -9.529724e-01 -2.593191e+01 < Energy of MO: 2 occ -6.905779e-01 -1.879173e+01 < Energy of MO: 3 occ -6.836936e-01 -1.860440e+01 < Energy of MO: 4 occ -5.644437e-01 -1.535942e+01 < Energy of MO: 5 occ -4.972347e-01 -1.353055e+01 < Energy of MO: 6 occ -4.889254e-01 -1.330444e+01 < Energy of MO: 7 unocc 1.399863e-01 3.809251e+00 < Energy of MO: 8 unocc 1.648523e-01 4.485894e+00 < Energy of MO: 9 unocc 2.514517e-01 6.842403e+00 < Energy of MO: 10 unocc 2.566716e-01 6.984445e+00 < Energy of MO: 11 unocc 2.619730e-01 7.128705e+00 < Energy of MO: 12 unocc 2.638385e-01 7.179468e+00 < Energy of MO: 13 unocc 3.421475e-01 9.310382e+00 > Energy of MO: 0 occ -3.404394e+00 -9.263901e+01 > Energy of MO: 1 occ -2.917660e+00 -7.939421e+01 > Energy of MO: 2 occ -2.787613e+00 -7.585541e+01 > Energy of MO: 3 occ -2.783169e+00 -7.573450e+01 > Energy of MO: 4 occ -2.560711e+00 -6.968106e+01 > Energy of MO: 5 occ -2.295220e+00 -6.245661e+01 > Energy of MO: 6 occ -2.288504e+00 -6.227387e+01 > Energy of MO: 7 unocc -2.089224e+00 -5.685113e+01 > Energy of MO: 8 unocc -1.994534e+00 -5.427446e+01 > Energy of MO: 9 unocc -1.993710e+00 -5.425205e+01 > Energy of MO: 10 unocc -1.819092e+00 -4.950041e+01 > Energy of MO: 11 unocc -1.663183e+00 -4.525788e+01 > Energy of MO: 12 unocc -1.643519e+00 -4.472280e+01 > Energy of MO: 13 unocc -1.633372e+00 -4.444666e+01 < Electronic energy(SCF): -5.343724e+00 -1.454113e+02 > Electronic energy(SCF): 1.259617e+01 3.427620e+02 < Core repulsion energy: 2.670698e+01 7.267398e+02 > Core repulsion energy: 2.670201e+01 7.266044e+02 < Total Dipole moment(SCF): 1.297713e-01 -2.689427e-02 -9.165900e-03 1.328454e-01 3.298457e-01 -6.835843e-02 -2.329740e-02 3.376594e-01 > Total Dipole moment(SCF): 6.899411e+00 -1.585256e-01 7.846277e-04 6.901232e+00 1.753656e+01 -4.029319e-01 1.994325e-03 1.754119e+01 < Electronic Dipole moment(SCF): 1.574583e-01 -1.558789e-02 4.965335e-03 1.583059e-01 4.002192e-01 -3.962048e-02 1.262062e-02 4.023735e-01 > Electronic Dipole moment(SCF): 6.927167e+00 -1.472479e-01 1.491029e-02 6.928748e+00 1.760710e+01 -3.742668e-01 3.789819e-02 1.761112e+01 < Core Dipole moment: -2.768702e-02 -1.130638e-02 -1.413123e-02 3.307714e-02 -7.037341e-02 -2.873795e-02 -3.591802e-02 8.407372e-02 > Core Dipole moment: -2.775561e-02 -1.127770e-02 -1.412567e-02 3.312242e-02 -7.054774e-02 -2.866506e-02 -3.590387e-02 8.418882e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -5.154986e-02 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -5.264390e-02 < Mulliken charge(SCF): 0 2 H 1.000000e+00 2.324139e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 1.217279e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 1.484305e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 1.576610e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 1.597562e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 2.219481e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -5.380445e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.795395e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Excitation energies: 1 4.276559e-01 1.163720e+01 9.852488e-01 (6 -> 7) < Excitation energies: 2 4.354300e-01 1.184875e+01 9.851206e-01 (5 -> 7) < Excitation energies: 3 4.502573e-01 1.225222e+01 9.815643e-01 (6 -> 8) < Excitation energies: 4 4.568217e-01 1.243085e+01 9.782081e-01 (5 -> 8) < Excitation energies: 5 4.986522e-01 1.356913e+01 9.919595e-01 (4 -> 7) < Excitation energies: 6 5.091360e-01 1.385441e+01 9.557023e-01 (4 -> 8) < Excitation energies: 7 5.168372e-01 1.406397e+01 6.824304e-01 (6 -> 12) < Excitation energies: 8 5.209699e-01 1.417643e+01 -7.053834e-01 (6 -> 11) < Excitation energies: 9 5.350979e-01 1.456087e+01 -6.433145e-01 (6 -> 9) < Excitation energies: 10 5.374209e-01 1.462408e+01 6.642274e-01 (6 -> 12) < Excitation energies: 11 5.399849e-01 1.469386e+01 -6.396351e-01 (6 -> 10) < Excitation energies: 12 5.469911e-01 1.488450e+01 6.341059e-01 (6 -> 11) < Excitation energies: 13 5.732337e-01 1.559861e+01 6.338304e-01 (5 -> 11) < Excitation energies: 14 5.751313e-01 1.565024e+01 8.544869e-01 (4 -> 9) < Excitation energies: 15 5.791634e-01 1.575996e+01 8.757651e-01 (4 -> 10) < Excitation energies: 16 5.850981e-01 1.592146e+01 -6.521026e-01 (4 -> 11) < Excitation energies: 17 5.856219e-01 1.593571e+01 6.614455e-01 (4 -> 12) < Excitation energies: 18 6.013091e-01 1.636258e+01 7.889690e-01 (6 -> 13) < Excitation energies: 19 6.057021e-01 1.648212e+01 6.396753e-01 (5 -> 12) < Excitation energies: 20 6.148194e-01 1.673022e+01 7.671727e-01 (5 -> 13) < Excitation energies: 21 6.199444e-01 1.686968e+01 9.856634e-01 (3 -> 7) < Excitation energies: 22 6.267215e-01 1.705410e+01 9.846358e-01 (2 -> 7) < Excitation energies: 23 6.535157e-01 1.778321e+01 9.482204e-01 (3 -> 8) < Excitation energies: 24 6.594426e-01 1.794449e+01 9.460839e-01 (2 -> 8) < Excitation energies: 25 7.066031e-01 1.922780e+01 6.952704e-01 (4 -> 13) < Excitation energies: 26 7.241911e-01 1.970640e+01 -6.775447e-01 (2 -> 9) < Excitation energies: 27 7.282776e-01 1.981760e+01 -6.956982e-01 (3 -> 11) < Excitation energies: 28 7.371647e-01 2.005943e+01 5.801119e-01 (3 -> 9) < Excitation energies: 29 7.379316e-01 2.008030e+01 7.292444e-01 (3 -> 12) < Excitation energies: 30 7.388625e-01 2.010563e+01 5.993447e-01 (3 -> 10) < Excitation energies: 31 7.404538e-01 2.014893e+01 6.686804e-01 (3 -> 11) < Excitation energies: 32 7.848377e-01 2.135669e+01 6.221355e-01 (2 -> 11) < Excitation energies: 33 7.867718e-01 2.140932e+01 9.766259e-01 (3 -> 13) < Excitation energies: 34 7.954698e-01 2.164601e+01 9.387844e-01 (2 -> 13) < Excitation energies: 35 8.244787e-01 2.243539e+01 5.763941e-01 (4 -> 13) < Excitation energies: 36 9.083215e-01 2.471688e+01 9.132090e-01 (1 -> 7) < Excitation energies: 37 9.616440e-01 2.616788e+01 8.902421e-01 (1 -> 8) < Excitation energies: 38 1.003960e+00 2.731936e+01 9.951747e-01 (1 -> 9) < Excitation energies: 39 1.009165e+00 2.746099e+01 9.949558e-01 (1 -> 10) < Excitation energies: 40 1.014915e+00 2.761747e+01 9.864004e-01 (1 -> 11) < Excitation energies: 41 1.017038e+00 2.767523e+01 9.857869e-01 (1 -> 12) < Excitation energies: 42 1.088514e+00 2.962021e+01 9.743003e-01 (1 -> 13) < Excitation energies: 43 1.352754e+00 3.681060e+01 9.746811e-01 (0 -> 7) < Excitation energies: 44 1.358791e+00 3.697489e+01 9.932472e-01 (0 -> 8) < Excitation energies: 45 1.437606e+00 3.911956e+01 9.126840e-01 (0 -> 9) < Excitation energies: 46 1.445426e+00 3.933235e+01 8.983228e-01 (0 -> 10) < Excitation energies: 47 1.448136e+00 3.940609e+01 8.680721e-01 (0 -> 12) < Excitation energies: 48 1.452630e+00 3.952838e+01 8.851702e-01 (0 -> 11) < Excitation energies: 49 1.552843e+00 4.225536e+01 9.840627e-01 (0 -> 13) > Excitation energies: 1 1.402325e-01 3.815951e+00 9.666058e-01 (6 -> 7) > Excitation energies: 2 1.478395e-01 4.022949e+00 2.936382e-02 (6 -> 7) > Excitation energies: 3 2.656482e-01 7.228714e+00 9.964951e-01 (6 -> 9) > Excitation energies: 4 2.681687e-01 7.297301e+00 9.374025e-01 (6 -> 8) > Excitation energies: 5 2.732745e-01 7.436236e+00 1.913352e-02 (6 -> 8) > Excitation energies: 6 2.759907e-01 7.510149e+00 9.611489e-01 (6 -> 10) > Excitation energies: 7 2.767943e-01 7.532017e+00 3.424742e-01 (6 -> 8) > Excitation energies: 8 2.847322e-01 7.748020e+00 2.247233e-01 (5 -> 7) > Excitation energies: 9 4.183504e-01 1.138399e+01 9.798511e-01 (6 -> 11) > Excitation energies: 10 4.274973e-01 1.163289e+01 -1.056566e-01 (5 -> 7) > Excitation energies: 11 4.424208e-01 1.203898e+01 5.088224e-02 (6 -> 12) > Excitation energies: 12 4.466358e-01 1.215368e+01 7.592814e-01 (6 -> 13) > Excitation energies: 13 4.541724e-01 1.235876e+01 7.132220e-01 (6 -> 12) > Excitation energies: 14 4.545409e-01 1.236879e+01 7.516322e-01 (5 -> 12) > Excitation energies: 15 5.484449e-01 1.492406e+01 1.049183e-02 (5 -> 13) > Excitation energies: 16 5.486121e-01 1.492861e+01 9.690836e-01 (4 -> 8) > Excitation energies: 17 5.883604e-01 1.601023e+01 4.256515e-01 (5 -> 13) > Excitation energies: 18 6.217224e-01 1.691806e+01 -6.279478e-01 (4 -> 10) > Excitation energies: 19 6.929669e-01 1.885674e+01 1.514075e-02 (6 -> 11) > Excitation energies: 20 6.973957e-01 1.897725e+01 1.519144e-02 (5 -> 11) > Excitation energies: 21 7.866108e-01 2.140494e+01 9.833469e-01 (4 -> 12) > Excitation energies: 22 7.880141e-01 2.144313e+01 8.802781e-03 (4 -> 11) > Excitation energies: 23 7.888062e-01 2.146468e+01 7.785021e-03 (6 -> 9) > Excitation energies: 24 7.924519e-01 2.156389e+01 1.017461e-02 (4 -> 12) > Excitation energies: 25 7.932346e-01 2.158519e+01 6.635191e-02 (4 -> 13) > Excitation energies: 26 7.946063e-01 2.162251e+01 9.656012e-01 (4 -> 13) > Excitation energies: 27 8.117663e-01 2.208946e+01 -5.966146e-02 (4 -> 10) > Excitation energies: 28 9.135791e-01 2.485995e+01 2.439127e-02 (4 -> 8) > Excitation energies: 29 9.138554e-01 2.486747e+01 5.376021e-02 (4 -> 11) > Excitation energies: 30 9.261049e-01 2.520080e+01 7.054540e-01 (4 -> 11) > Excitation energies: 31 9.605980e-01 2.613941e+01 9.987180e-01 (3 -> 10) > Excitation energies: 32 9.655673e-01 2.627463e+01 9.925597e-01 (2 -> 10) > Excitation energies: 33 1.116280e+00 3.037576e+01 9.987769e-01 (3 -> 11) > Excitation energies: 34 1.120302e+00 3.048520e+01 9.851527e-01 (2 -> 11) > Excitation energies: 35 1.129313e+00 3.073042e+01 8.345432e-01 (3 -> 12) > Excitation energies: 36 1.140014e+00 3.102162e+01 9.561340e-01 (2 -> 12) > Excitation energies: 37 1.144875e+00 3.115388e+01 7.588516e-01 (3 -> 13) > Excitation energies: 38 1.147497e+00 3.122524e+01 7.313091e-01 (2 -> 13) > Excitation energies: 39 1.182445e+00 3.217623e+01 3.890818e-01 (1 -> 10) > Excitation energies: 40 1.214659e+00 3.305282e+01 1.547083e-01 (4 -> 12) > Excitation energies: 41 1.222713e+00 3.327198e+01 -2.756523e-01 (1 -> 11) > Excitation energies: 42 1.237083e+00 3.366300e+01 -5.448647e-01 (1 -> 11) > Excitation energies: 43 1.308131e+00 3.559635e+01 9.974444e-01 (0 -> 7) > Excitation energies: 44 1.405396e+00 3.824308e+01 9.992017e-01 (0 -> 8) > Excitation energies: 45 1.405992e+00 3.825930e+01 9.991551e-01 (0 -> 9) > Excitation energies: 46 1.602190e+00 4.359815e+01 9.743608e-01 (0 -> 10) > Excitation energies: 47 1.720641e+00 4.682140e+01 9.911128e-01 (0 -> 11) > Excitation energies: 48 1.735064e+00 4.721387e+01 9.955541e-01 (0 -> 12) > Excitation energies: 49 1.745164e+00 4.748872e+01 9.950956e-01 (0 -> 13) < Total dipole moment: 0 1.297713e-01 -2.689427e-02 -9.165900e-03 1.328454e-01 3.298457e-01 -6.835843e-02 -2.329740e-02 3.376594e-01 < Total dipole moment: 1 2.284085e-01 -1.879263e-02 2.603122e-03 2.291951e-01 5.805566e-01 -4.776610e-02 6.616477e-03 5.825558e-01 < Total dipole moment: 2 1.430656e-01 -2.948666e-02 -9.057507e-03 1.463533e-01 3.636366e-01 -7.494763e-02 -2.302189e-02 3.719929e-01 < Total dipole moment: 3 2.569295e-01 -1.931437e-02 7.595313e-04 2.576556e-01 6.530499e-01 -4.909223e-02 1.930536e-03 6.548953e-01 < Total dipole moment: 4 1.750361e-01 -2.959704e-02 -1.073406e-02 1.778450e-01 4.448975e-01 -7.522818e-02 -2.728326e-02 4.520370e-01 < Total dipole moment: 5 2.009570e-01 -4.246389e-02 -1.902975e-02 2.062741e-01 5.107818e-01 -1.079325e-01 -4.836882e-02 5.242966e-01 < Total dipole moment: 6 2.195294e-01 -4.079556e-02 -1.929412e-02 2.241198e-01 5.579881e-01 -1.036920e-01 -4.904078e-02 5.696558e-01 < Total dipole moment: 7 -1.792980e-01 -1.932667e-02 -1.769898e-05 1.803366e-01 -4.557301e-01 -4.912352e-02 -4.498633e-05 4.583700e-01 < Total dipole moment: 8 5.498330e-01 -1.625519e-02 5.720861e-03 5.501030e-01 1.397536e+00 -4.131657e-02 1.454098e-02 1.398223e+00 < Total dipole moment: 9 -1.206678e-01 -2.145770e-02 -1.492929e-03 1.225699e-01 -3.067070e-01 -5.454006e-02 -3.794648e-03 3.115417e-01 < Total dipole moment: 10 -4.245079e-02 4.315559e-04 3.308187e-04 4.245427e-02 -1.078992e-01 1.096906e-03 8.408575e-04 1.079080e-01 < Total dipole moment: 11 4.923155e-01 -6.054697e-03 -1.715026e-04 4.923528e-01 1.251341e+00 -1.538951e-02 -4.359163e-04 1.251436e+00 < Total dipole moment: 12 4.702525e-01 -1.800080e-02 1.711295e-03 4.706000e-01 1.195263e+00 -4.575347e-02 4.349679e-03 1.196146e+00 < Total dipole moment: 13 2.630473e-01 -5.408279e-02 5.760177e-04 2.685501e-01 6.685996e-01 -1.374648e-01 1.464091e-03 6.825863e-01 < Total dipole moment: 14 -1.474769e-01 -1.101436e-01 -2.777134e-02 1.861513e-01 -3.748490e-01 -2.799570e-01 -7.058772e-02 4.731494e-01 < Total dipole moment: 15 6.845135e-01 5.576877e-02 -2.480654e-02 6.872294e-01 1.739860e+00 1.417501e-01 -6.305194e-02 1.746763e+00 < Total dipole moment: 16 2.581969e-01 -3.382039e-02 5.553654e-03 2.604617e-01 6.562711e-01 -8.596287e-02 1.411598e-02 6.620277e-01 < Total dipole moment: 17 1.637082e-01 -3.876401e-03 4.353039e-03 1.638119e-01 4.161047e-01 -9.852831e-03 1.106432e-02 4.163684e-01 < Total dipole moment: 18 3.482815e-01 -1.063946e-02 -3.969291e-03 3.484666e-01 8.852435e-01 -2.704283e-02 -1.008893e-02 8.857139e-01 < Total dipole moment: 19 -1.394794e-02 1.730101e-02 5.204532e-03 2.282449e-02 -3.545214e-02 4.397479e-02 1.322860e-02 5.801407e-02 < Total dipole moment: 20 3.572665e-01 -4.034576e-02 1.679519e-03 3.595413e-01 9.080811e-01 -1.025487e-01 4.268912e-03 9.138631e-01 < Total dipole moment: 21 -1.291371e-02 -5.532923e-02 -4.638093e-03 5.700526e-02 -3.282338e-02 -1.406329e-01 -1.178886e-02 1.448930e-01 < Total dipole moment: 22 4.018651e-02 -8.076929e-03 -2.441267e-02 4.770924e-02 1.021439e-01 -2.052951e-02 -6.205083e-02 1.212648e-01 < Total dipole moment: 23 4.840334e-02 -5.255890e-02 -5.611159e-03 7.167152e-02 1.230290e-01 -1.335914e-01 -1.426215e-02 1.821709e-01 < Total dipole moment: 24 9.441681e-02 -1.117695e-02 -2.389492e-02 9.803278e-02 2.399836e-01 -2.840899e-02 -6.073484e-02 2.491745e-01 < Total dipole moment: 25 1.115988e-01 -3.436495e-02 -1.410772e-02 1.176192e-01 2.836559e-01 -8.734701e-02 -3.585826e-02 2.989582e-01 < Total dipole moment: 26 -2.990760e-01 -3.750935e-02 -1.780796e-02 3.019446e-01 -7.601756e-01 -9.533929e-02 -4.526334e-02 7.674668e-01 < Total dipole moment: 27 2.827942e-01 -4.243209e-02 -6.215349e-03 2.860274e-01 7.187913e-01 -1.078516e-01 -1.579784e-02 7.270093e-01 < Total dipole moment: 28 -1.838191e-01 -4.781404e-02 -1.224762e-02 1.903304e-01 -4.672216e-01 -1.215312e-01 -3.113035e-02 4.837716e-01 < Total dipole moment: 29 -2.084721e-01 2.004774e-03 -4.554936e-04 2.084823e-01 -5.298834e-01 5.095628e-03 -1.157750e-03 5.299092e-01 < Total dipole moment: 30 1.955802e-01 2.346377e-02 -5.872577e-03 1.970702e-01 4.971154e-01 5.963898e-02 -1.492660e-02 5.009025e-01 < Total dipole moment: 31 4.016773e-01 -1.157253e-02 -8.418421e-03 4.019321e-01 1.020962e+00 -2.941445e-02 -2.139750e-02 1.021610e+00 < Total dipole moment: 32 2.185277e-01 -3.673790e-02 -7.768249e-03 2.217304e-01 5.554421e-01 -9.337845e-02 -1.974492e-02 5.635826e-01 < Total dipole moment: 33 1.190849e-01 -4.505101e-02 6.903944e-04 1.273235e-01 3.026836e-01 -1.145083e-01 1.754808e-03 3.236241e-01 < Total dipole moment: 34 1.790154e-01 -2.742921e-03 -1.711741e-02 1.798528e-01 4.550118e-01 -6.971811e-03 -4.350811e-02 4.571404e-01 < Total dipole moment: 35 9.241873e-02 -1.505531e-02 -1.163579e-02 9.435717e-02 2.349050e-01 -3.826680e-02 -2.957523e-02 2.398321e-01 < Total dipole moment: 36 1.400664e-01 -3.913312e-02 -1.361348e-02 1.460662e-01 3.560134e-01 -9.946649e-02 -3.460201e-02 3.712633e-01 < Total dipole moment: 37 1.454388e-01 -3.565776e-02 -1.532334e-02 1.505282e-01 3.696687e-01 -9.063300e-02 -3.894805e-02 3.826045e-01 < Total dipole moment: 38 -4.455796e-01 -1.411357e-01 -3.515194e-02 4.687175e-01 -1.132551e+00 -3.587312e-01 -8.934734e-02 1.191361e+00 < Total dipole moment: 39 7.266227e-01 7.847773e-02 -2.966708e-02 7.314502e-01 1.846891e+00 1.994705e-01 -7.540621e-02 1.859161e+00 < Total dipole moment: 40 5.168549e-01 -9.220117e-02 1.645361e-02 5.252721e-01 1.313714e+00 -2.343520e-01 4.182092e-02 1.335109e+00 < Total dipole moment: 41 -2.106081e-01 3.996720e-02 1.274469e-02 2.147454e-01 -5.353126e-01 1.015865e-01 3.239378e-02 5.458285e-01 < Total dipole moment: 42 2.560885e-01 -2.986062e-02 -9.204619e-03 2.579878e-01 6.509122e-01 -7.589814e-02 -2.339581e-02 6.557397e-01 < Total dipole moment: 43 7.579149e-02 -7.403013e-02 -3.107098e-02 1.104093e-01 1.926428e-01 -1.881659e-01 -7.897456e-02 2.806325e-01 < Total dipole moment: 44 1.089042e-01 -7.571908e-02 -3.300988e-02 1.366863e-01 2.768068e-01 -1.924588e-01 -8.390275e-02 3.474220e-01 < Total dipole moment: 45 -3.101805e-01 -1.409414e-01 -5.100515e-02 3.444966e-01 -7.884002e-01 -3.582374e-01 -1.296422e-01 8.756233e-01 < Total dipole moment: 46 4.587002e-01 8.045783e-03 -4.580165e-02 4.610514e-01 1.165900e+00 2.045034e-02 -1.164162e-01 1.171876e+00 < Total dipole moment: 47 -1.011557e-01 -2.231002e-02 -4.583391e-03 1.036881e-01 -2.571122e-01 -5.670642e-02 -1.164982e-02 2.635489e-01 < Total dipole moment: 48 3.161505e-01 -1.010368e-01 -9.130854e-04 3.319042e-01 8.035746e-01 -2.568100e-01 -2.320832e-03 8.436166e-01 < Total dipole moment: 49 2.031752e-01 -6.463831e-02 -2.577873e-02 2.147622e-01 5.164199e-01 -1.642942e-01 -6.552302e-02 5.458712e-01 > Total dipole moment: 0 6.899411e+00 -1.585256e-01 7.846277e-04 6.901232e+00 1.753656e+01 -4.029319e-01 1.994325e-03 1.754119e+01 > Total dipole moment: 1 8.212110e+00 -1.853245e-01 9.416684e-03 8.214206e+00 2.087311e+01 -4.710481e-01 2.393483e-02 2.087843e+01 > Total dipole moment: 2 6.900623e+00 -1.585503e-01 7.925942e-04 6.902444e+00 1.753964e+01 -4.029948e-01 2.014574e-03 1.754427e+01 > Total dipole moment: 3 8.123063e+00 -1.738742e-01 6.166259e-03 8.124926e+00 2.064677e+01 -4.419442e-01 1.567307e-02 2.065151e+01 > Total dipole moment: 4 7.985165e+00 -1.829743e-01 7.545899e-03 7.987265e+00 2.029627e+01 -4.650745e-01 1.917977e-02 2.030161e+01 > Total dipole moment: 5 6.900170e+00 -1.585396e-01 7.887911e-04 6.901992e+00 1.753849e+01 -4.029676e-01 2.004907e-03 1.754312e+01 > Total dipole moment: 6 7.230868e+00 -1.756822e-01 1.584041e-03 7.233002e+00 1.837904e+01 -4.465396e-01 4.026230e-03 1.838446e+01 > Total dipole moment: 7 7.044779e+00 -1.620539e-01 1.681150e-03 7.046643e+00 1.790605e+01 -4.119000e-01 4.273058e-03 1.791078e+01 > Total dipole moment: 8 6.970972e+00 -1.593521e-01 8.933306e-04 6.972793e+00 1.771845e+01 -4.050327e-01 2.270620e-03 1.772307e+01 > Total dipole moment: 9 7.266585e+00 -2.746618e-01 -3.198939e-02 7.271844e+00 1.846982e+01 -6.981209e-01 -8.130894e-02 1.848319e+01 > Total dipole moment: 10 6.917115e+00 -1.606435e-01 6.955297e-04 6.918980e+00 1.758156e+01 -4.083151e-01 1.767861e-03 1.758630e+01 > Total dipole moment: 11 6.901305e+00 -1.594540e-01 7.682562e-04 6.903147e+00 1.754137e+01 -4.052918e-01 1.952713e-03 1.754605e+01 > Total dipole moment: 12 7.061581e+00 5.011012e-02 2.655754e-02 7.061809e+00 1.794875e+01 1.273673e-01 6.750255e-02 1.794933e+01 > Total dipole moment: 13 7.024473e+00 -3.304791e-01 -1.883048e-03 7.032243e+00 1.785443e+01 -8.399943e-01 -4.786232e-03 1.787418e+01 > Total dipole moment: 14 7.136002e+00 -2.126496e-01 9.952298e-03 7.139176e+00 1.813791e+01 -5.405015e-01 2.529622e-02 1.814598e+01 > Total dipole moment: 15 6.899465e+00 -1.585082e-01 7.881358e-04 6.901286e+00 1.753670e+01 -4.028877e-01 2.003242e-03 1.754132e+01 > Total dipole moment: 16 7.960418e+00 -1.918079e-01 2.784829e-05 7.962728e+00 2.023337e+01 -4.875271e-01 7.078331e-05 2.023924e+01 > Total dipole moment: 17 6.982772e+00 -1.411687e-01 6.288639e-03 6.984202e+00 1.774844e+01 -3.588150e-01 1.598413e-02 1.775207e+01 > Total dipole moment: 18 7.075747e+00 -1.510604e-01 3.968904e-03 7.077360e+00 1.798476e+01 -3.839573e-01 1.008795e-02 1.798886e+01 > Total dipole moment: 19 6.899736e+00 -1.585580e-01 7.772840e-04 6.901558e+00 1.753738e+01 -4.030142e-01 1.975659e-03 1.754201e+01 > Total dipole moment: 20 6.899738e+00 -1.585520e-01 7.745913e-04 6.901559e+00 1.753739e+01 -4.029992e-01 1.968815e-03 1.754202e+01 > Total dipole moment: 21 7.009865e+00 -5.090614e-01 -1.537487e-02 7.028341e+00 1.781730e+01 -1.293905e+00 -3.907903e-02 1.786427e+01 > Total dipole moment: 22 6.899513e+00 -1.585344e-01 7.823048e-04 6.901334e+00 1.753682e+01 -4.029543e-01 1.988421e-03 1.754144e+01 > Total dipole moment: 23 6.899509e+00 -1.585470e-01 7.841327e-04 6.901331e+00 1.753681e+01 -4.029864e-01 1.993067e-03 1.754144e+01 > Total dipole moment: 24 6.899518e+00 -1.585504e-01 7.837049e-04 6.901340e+00 1.753683e+01 -4.029950e-01 1.991980e-03 1.754146e+01 > Total dipole moment: 25 6.900418e+00 -1.570756e-01 9.195060e-04 6.902206e+00 1.753912e+01 -3.992464e-01 2.337152e-03 1.754366e+01 > Total dipole moment: 26 7.071324e+00 1.684654e-01 3.310446e-02 7.073408e+00 1.797352e+01 4.281963e-01 8.414317e-02 1.797881e+01 > Total dipole moment: 27 6.903298e+00 -1.586744e-01 7.301916e-04 6.905121e+00 1.754644e+01 -4.033102e-01 1.855962e-03 1.755107e+01 > Total dipole moment: 28 6.900342e+00 -1.586915e-01 7.580452e-04 6.902167e+00 1.753892e+01 -4.033536e-01 1.926759e-03 1.754356e+01 > Total dipole moment: 29 6.901128e+00 -1.589444e-01 6.656002e-04 6.902958e+00 1.754092e+01 -4.039964e-01 1.691787e-03 1.754557e+01 > Total dipole moment: 30 7.062514e+00 -2.135214e-01 -1.825319e-02 7.065765e+00 1.795112e+01 -5.427173e-01 -4.639499e-02 1.795939e+01 > Total dipole moment: 31 6.206371e+00 -1.521792e-01 -5.071327e-03 6.208239e+00 1.577503e+01 -3.868011e-01 -1.289003e-02 1.577977e+01 > Total dipole moment: 32 6.216308e+00 -1.476992e-01 -4.298607e-03 6.218064e+00 1.580028e+01 -3.754141e-01 -1.092597e-02 1.580475e+01 > Total dipole moment: 33 6.297641e+00 -2.563852e-01 -4.011341e-02 6.302985e+00 1.600701e+01 -6.516662e-01 -1.019581e-01 1.602059e+01 > Total dipole moment: 34 6.308516e+00 -2.516002e-01 -3.832551e-02 6.313647e+00 1.603465e+01 -6.395042e-01 -9.741376e-02 1.604769e+01 > Total dipole moment: 35 6.302293e+00 -3.712613e-01 -7.928960e-03 6.313224e+00 1.601883e+01 -9.436522e-01 -2.015341e-02 1.604662e+01 > Total dipole moment: 36 6.159768e+00 -4.741610e-01 -1.217772e-02 6.178003e+00 1.565657e+01 -1.205197e+00 -3.095268e-02 1.570292e+01 > Total dipole moment: 37 6.233380e+00 1.117157e-01 3.013268e-02 6.234453e+00 1.584367e+01 2.839530e-01 7.658966e-02 1.584640e+01 > Total dipole moment: 38 6.230203e+00 1.842714e-01 3.577438e-02 6.233030e+00 1.583560e+01 4.683713e-01 9.092943e-02 1.584279e+01 > Total dipole moment: 39 6.779053e+00 -1.505064e-01 -8.368520e-04 6.780724e+00 1.723064e+01 -3.825492e-01 -2.127066e-03 1.723488e+01 > Total dipole moment: 40 6.897876e+00 -1.683584e-01 -1.833948e-05 6.899931e+00 1.753266e+01 -4.279245e-01 -4.661433e-05 1.753788e+01 > Total dipole moment: 41 6.865953e+00 -1.605859e-01 -1.691625e-03 6.867831e+00 1.745151e+01 -4.081686e-01 -4.299682e-03 1.745629e+01 > Total dipole moment: 42 6.643625e+00 -1.380668e-01 -7.376583e-03 6.645064e+00 1.688641e+01 -3.509310e-01 -1.874941e-02 1.689007e+01 > Total dipole moment: 43 7.492434e+00 -1.694944e-01 2.979698e-03 7.494352e+00 1.904387e+01 -4.308119e-01 7.573638e-03 1.904875e+01 > Total dipole moment: 44 7.323677e+00 -1.683000e-01 1.580789e-03 7.325610e+00 1.861493e+01 -4.277761e-01 4.017966e-03 1.861985e+01 > Total dipole moment: 45 7.321098e+00 -1.559298e-01 -6.914001e-04 7.322758e+00 1.860838e+01 -3.963341e-01 -1.757364e-03 1.861260e+01 > Total dipole moment: 46 6.391137e+00 -1.574001e-01 -5.411653e-03 6.393077e+00 1.624465e+01 -4.000711e-01 -1.375505e-02 1.624959e+01 > Total dipole moment: 47 6.452653e+00 -2.585128e-01 -3.982574e-02 6.457953e+00 1.640101e+01 -6.570741e-01 -1.012269e-01 1.641448e+01 > Total dipole moment: 48 6.308999e+00 -4.945302e-01 -1.408087e-02 6.328367e+00 1.603588e+01 -1.256971e+00 -3.579002e-02 1.608511e+01 > Total dipole moment: 49 6.371363e+00 2.219553e-01 3.852999e-02 6.375344e+00 1.619439e+01 5.641541e-01 9.793347e-02 1.620451e+01 < Electronic dipole moment: 0 1.574583e-01 -1.558789e-02 4.965335e-03 1.583059e-01 4.002192e-01 -3.962048e-02 1.262062e-02 4.023735e-01 < Electronic dipole moment: 1 2.560955e-01 -7.486249e-03 1.673436e-02 2.567508e-01 6.509300e-01 -1.902815e-02 4.253450e-02 6.525957e-01 < Electronic dipole moment: 2 1.707527e-01 -1.818028e-02 5.073728e-03 1.717927e-01 4.340100e-01 -4.620968e-02 1.289613e-02 4.366536e-01 < Electronic dipole moment: 3 2.846166e-01 -8.007989e-03 1.489077e-02 2.851183e-01 7.234233e-01 -2.035428e-02 3.784856e-02 7.246986e-01 < Electronic dipole moment: 4 2.027231e-01 -1.829066e-02 3.397175e-03 2.035749e-01 5.152709e-01 -4.649023e-02 8.634760e-03 5.174360e-01 < Electronic dipole moment: 5 2.286440e-01 -3.115752e-02 -4.898520e-03 2.308091e-01 5.811552e-01 -7.919452e-02 -1.245080e-02 5.866584e-01 < Electronic dipole moment: 6 2.472164e-01 -2.948918e-02 -5.162888e-03 2.490225e-01 6.283615e-01 -7.495403e-02 -1.312276e-02 6.329522e-01 < Electronic dipole moment: 7 -1.516109e-01 -8.020297e-03 1.411354e-02 1.524775e-01 -3.853567e-01 -2.038557e-02 3.587304e-02 3.875593e-01 < Electronic dipole moment: 8 5.775200e-01 -4.948809e-03 1.985210e-02 5.778823e-01 1.467910e+00 -1.257862e-02 5.045900e-02 1.468831e+00 < Electronic dipole moment: 9 -9.298077e-02 -1.015133e-02 1.263831e-02 9.438326e-02 -2.363336e-01 -2.580210e-02 3.212338e-02 2.398984e-01 < Electronic dipole moment: 10 -1.476377e-02 1.173793e-02 1.446205e-02 2.376760e-02 -3.752576e-02 2.983486e-02 3.675888e-02 6.041123e-02 < Electronic dipole moment: 11 5.200025e-01 5.251680e-03 1.395973e-02 5.202164e-01 1.321715e+00 1.334844e-02 3.548211e-02 1.322258e+00 < Electronic dipole moment: 12 4.979395e-01 -6.694420e-03 1.584253e-02 4.982364e-01 1.265636e+00 -1.701552e-02 4.026770e-02 1.266391e+00 < Electronic dipole moment: 13 2.907343e-01 -4.277642e-02 1.470725e-02 2.942321e-01 7.389730e-01 -1.087268e-01 3.738211e-02 7.478636e-01 < Electronic dipole moment: 14 -1.197899e-01 -9.883717e-02 -1.364011e-02 1.558989e-01 -3.044756e-01 -2.512191e-01 -3.466970e-02 3.962555e-01 < Electronic dipole moment: 15 7.122006e-01 6.707514e-02 -1.067530e-02 7.154318e-01 1.810234e+00 1.704880e-01 -2.713391e-02 1.818447e+00 < Electronic dipole moment: 16 2.858839e-01 -2.251401e-02 1.968489e-02 2.874439e-01 7.266445e-01 -5.722492e-02 5.003401e-02 7.306096e-01 < Electronic dipole moment: 17 1.913952e-01 7.429977e-03 1.848427e-02 1.924292e-01 4.864781e-01 1.888512e-02 4.698235e-02 4.891063e-01 < Electronic dipole moment: 18 3.759685e-01 6.669131e-04 1.016194e-02 3.761064e-01 9.556169e-01 1.695124e-03 2.582909e-02 9.559674e-01 < Electronic dipole moment: 19 1.373908e-02 2.860739e-02 1.933577e-02 3.716203e-02 3.492127e-02 7.271274e-02 4.914663e-02 9.445649e-02 < Electronic dipole moment: 20 3.849536e-01 -2.903938e-02 1.581075e-02 3.863709e-01 9.784545e-01 -7.381076e-02 4.018694e-02 9.820572e-01 < Electronic dipole moment: 21 1.477331e-02 -4.402286e-02 9.493142e-03 4.739602e-02 3.755003e-02 -1.118950e-01 2.412917e-02 1.204687e-01 < Electronic dipole moment: 22 6.787354e-02 3.229449e-03 -1.028144e-02 6.872375e-02 1.725174e-01 8.208442e-03 -2.613281e-02 1.746784e-01 < Electronic dipole moment: 23 7.609036e-02 -4.125253e-02 8.520076e-03 8.697187e-02 1.934025e-01 -1.048535e-01 2.165588e-02 2.210605e-01 < Electronic dipole moment: 24 1.221038e-01 1.294233e-04 -9.763686e-03 1.224936e-01 3.103571e-01 3.289613e-04 -2.481682e-02 3.113479e-01 < Electronic dipole moment: 25 1.392858e-01 -2.305857e-02 2.351359e-05 1.411816e-01 3.540293e-01 -5.860906e-02 5.976560e-05 3.588479e-01 < Electronic dipole moment: 26 -2.713890e-01 -2.620298e-02 -3.676728e-03 2.726758e-01 -6.898022e-01 -6.660133e-02 -9.345312e-03 6.930729e-01 < Electronic dipole moment: 27 3.104812e-01 -3.112572e-02 7.915886e-03 3.121379e-01 7.891647e-01 -7.911370e-02 2.012018e-02 7.933755e-01 < Electronic dipole moment: 28 -1.561321e-01 -3.650766e-02 1.883616e-03 1.603545e-01 -3.968482e-01 -9.279324e-02 4.787675e-03 4.075807e-01 < Electronic dipole moment: 29 -1.807851e-01 1.331115e-02 1.367574e-02 1.817896e-01 -4.595100e-01 3.383358e-02 3.476027e-02 4.620632e-01 < Electronic dipole moment: 30 2.232672e-01 3.477015e-02 8.258658e-03 2.261093e-01 5.674888e-01 8.837693e-02 2.099142e-02 5.747127e-01 < Electronic dipole moment: 31 4.293643e-01 -2.661565e-04 5.712814e-03 4.294024e-01 1.091335e+00 -6.765025e-04 1.452053e-02 1.091432e+00 < Electronic dipole moment: 32 2.462147e-01 -2.543153e-02 6.362986e-03 2.476064e-01 6.258155e-01 -6.464050e-02 1.617310e-02 6.293528e-01 < Electronic dipole moment: 33 1.467719e-01 -3.374463e-02 1.482163e-02 1.513287e-01 3.730570e-01 -8.577032e-02 3.767283e-02 3.846392e-01 < Electronic dipole moment: 34 2.067024e-01 8.563457e-03 -2.986171e-03 2.069013e-01 5.253852e-01 2.176614e-02 -7.590090e-03 5.258907e-01 < Electronic dipole moment: 35 1.201058e-01 -3.748935e-03 2.495445e-03 1.201902e-01 3.052784e-01 -9.528845e-03 6.342789e-03 3.054930e-01 < Electronic dipole moment: 36 1.677535e-01 -2.782674e-02 5.177597e-04 1.700465e-01 4.263868e-01 -7.072854e-02 1.316014e-03 4.322152e-01 < Electronic dipole moment: 37 1.731258e-01 -2.435138e-02 -1.192105e-03 1.748341e-01 4.400421e-01 -6.189505e-02 -3.030028e-03 4.443841e-01 < Electronic dipole moment: 38 -4.178926e-01 -1.298293e-01 -2.102071e-02 4.381001e-01 -1.062177e+00 -3.299933e-01 -5.342932e-02 1.113540e+00 < Electronic dipole moment: 39 7.543097e-01 8.978411e-02 -1.553585e-02 7.597932e-01 1.917264e+00 2.282085e-01 -3.948819e-02 1.931202e+00 < Electronic dipole moment: 40 5.445419e-01 -8.089479e-02 3.058485e-02 5.513667e-01 1.384088e+00 -2.056141e-01 7.773894e-02 1.401435e+00 < Electronic dipole moment: 41 -1.829211e-01 5.127357e-02 2.687593e-02 1.918630e-01 -4.649392e-01 1.303245e-01 6.831180e-02 4.876673e-01 < Electronic dipole moment: 42 2.837755e-01 -1.855424e-02 4.926616e-03 2.844241e-01 7.212856e-01 -4.716018e-02 1.252221e-02 7.229342e-01 < Electronic dipole moment: 43 1.034785e-01 -6.272375e-02 -1.693974e-02 1.221844e-01 2.630162e-01 -1.594279e-01 -4.305654e-02 3.105618e-01 < Electronic dipole moment: 44 1.365912e-01 -6.441271e-02 -1.887864e-02 1.521925e-01 3.471803e-01 -1.637208e-01 -4.798473e-02 3.868348e-01 < Electronic dipole moment: 45 -2.824934e-01 -1.296350e-01 -3.687391e-02 3.129976e-01 -7.180268e-01 -3.294995e-01 -9.372416e-02 7.955606e-01 < Electronic dipole moment: 46 4.863872e-01 1.935216e-02 -3.167041e-02 4.878012e-01 1.236273e+00 4.918830e-02 -8.049818e-02 1.239867e+00 < Electronic dipole moment: 47 -7.346868e-02 -1.100364e-02 9.547844e-03 7.489918e-02 -1.867388e-01 -2.796847e-02 2.426820e-02 1.903748e-01 < Electronic dipole moment: 48 3.438375e-01 -8.973042e-02 1.321815e-02 3.555988e-01 8.739480e-01 -2.280720e-01 3.359719e-02 9.038422e-01 < Electronic dipole moment: 49 2.308622e-01 -5.333193e-02 -1.164750e-02 2.372284e-01 5.867933e-01 -1.355563e-01 -2.960500e-02 6.029746e-01 > Electronic dipole moment: 0 6.927167e+00 -1.472479e-01 1.491029e-02 6.928748e+00 1.760710e+01 -3.742668e-01 3.789819e-02 1.761112e+01 > Electronic dipole moment: 1 8.239866e+00 -1.740468e-01 2.354235e-02 8.241737e+00 2.094365e+01 -4.423830e-01 5.983869e-02 2.094841e+01 > Electronic dipole moment: 2 6.928378e+00 -1.472726e-01 1.491826e-02 6.929959e+00 1.761018e+01 -3.743297e-01 3.791844e-02 1.761420e+01 > Electronic dipole moment: 3 8.150819e+00 -1.625965e-01 2.029192e-02 8.152465e+00 2.071732e+01 -4.132791e-01 5.157694e-02 2.072150e+01 > Electronic dipole moment: 4 8.012921e+00 -1.716966e-01 2.167156e-02 8.014790e+00 2.036682e+01 -4.364094e-01 5.508363e-02 2.037157e+01 > Electronic dipole moment: 5 6.927926e+00 -1.472619e-01 1.491446e-02 6.929507e+00 1.760904e+01 -3.743025e-01 3.790877e-02 1.761305e+01 > Electronic dipole moment: 6 7.258624e+00 -1.644045e-01 1.570971e-02 7.260502e+00 1.844958e+01 -4.178746e-01 3.993010e-02 1.845436e+01 > Electronic dipole moment: 7 7.072534e+00 -1.507762e-01 1.580682e-02 7.074159e+00 1.797659e+01 -3.832349e-01 4.017693e-02 1.798072e+01 > Electronic dipole moment: 8 6.998727e+00 -1.480744e-01 1.501900e-02 7.000310e+00 1.778899e+01 -3.763676e-01 3.817449e-02 1.779302e+01 > Electronic dipole moment: 9 7.294340e+00 -2.633841e-01 -1.786373e-02 7.299116e+00 1.854037e+01 -6.694558e-01 -4.540507e-02 1.855251e+01 > Electronic dipole moment: 10 6.944871e+00 -1.493658e-01 1.482119e-02 6.946493e+00 1.765210e+01 -3.796501e-01 3.767173e-02 1.765623e+01 > Electronic dipole moment: 11 6.929060e+00 -1.481763e-01 1.489392e-02 6.930660e+00 1.761192e+01 -3.766267e-01 3.785658e-02 1.761599e+01 > Electronic dipole moment: 12 7.089337e+00 6.138783e-02 4.068321e-02 7.089719e+00 1.801930e+01 1.560323e-01 1.034064e-01 1.802027e+01 > Electronic dipole moment: 13 7.052229e+00 -3.192014e-01 1.224262e-02 7.059460e+00 1.792498e+01 -8.113292e-01 3.111764e-02 1.794336e+01 > Electronic dipole moment: 14 7.163757e+00 -2.013719e-01 2.407796e-02 7.166627e+00 1.820846e+01 -5.118365e-01 6.120009e-02 1.821575e+01 > Electronic dipole moment: 15 6.927221e+00 -1.472305e-01 1.491380e-02 6.928801e+00 1.760724e+01 -3.742226e-01 3.790711e-02 1.761126e+01 > Electronic dipole moment: 16 7.988173e+00 -1.805302e-01 1.415351e-02 7.990225e+00 2.030392e+01 -4.588620e-01 3.597465e-02 2.030913e+01 > Electronic dipole moment: 17 7.010528e+00 -1.298910e-01 2.041430e-02 7.011761e+00 1.781899e+01 -3.301500e-01 5.188800e-02 1.782212e+01 > Electronic dipole moment: 18 7.103502e+00 -1.397827e-01 1.809457e-02 7.104900e+00 1.805531e+01 -3.552923e-01 4.599182e-02 1.805886e+01 > Electronic dipole moment: 19 6.927492e+00 -1.472803e-01 1.490295e-02 6.929073e+00 1.760793e+01 -3.743492e-01 3.787953e-02 1.761195e+01 > Electronic dipole moment: 20 6.927493e+00 -1.472743e-01 1.490026e-02 6.929075e+00 1.760794e+01 -3.743341e-01 3.787268e-02 1.761195e+01 > Electronic dipole moment: 21 7.037620e+00 -4.977837e-01 -1.249204e-03 7.055203e+00 1.788785e+01 -1.265240e+00 -3.175161e-03 1.793254e+01 > Electronic dipole moment: 22 6.927268e+00 -1.472567e-01 1.490797e-02 6.928849e+00 1.760736e+01 -3.742892e-01 3.789229e-02 1.761138e+01 > Electronic dipole moment: 23 6.927265e+00 -1.472693e-01 1.490980e-02 6.928846e+00 1.760735e+01 -3.743213e-01 3.789693e-02 1.761137e+01 > Electronic dipole moment: 24 6.927274e+00 -1.472727e-01 1.490937e-02 6.928855e+00 1.760738e+01 -3.743299e-01 3.789585e-02 1.761140e+01 > Electronic dipole moment: 25 6.928174e+00 -1.457979e-01 1.504517e-02 6.929724e+00 1.760966e+01 -3.705813e-01 3.824102e-02 1.761360e+01 > Electronic dipole moment: 26 7.099080e+00 1.797431e-01 4.723013e-02 7.101512e+00 1.804406e+01 4.568614e-01 1.200470e-01 1.805025e+01 > Electronic dipole moment: 27 6.931054e+00 -1.473967e-01 1.485586e-02 6.932637e+00 1.761698e+01 -3.746451e-01 3.775983e-02 1.762101e+01 > Electronic dipole moment: 28 6.928098e+00 -1.474138e-01 1.488371e-02 6.929682e+00 1.760947e+01 -3.746885e-01 3.783063e-02 1.761350e+01 > Electronic dipole moment: 29 6.928883e+00 -1.476667e-01 1.479127e-02 6.930473e+00 1.761147e+01 -3.753313e-01 3.759565e-02 1.761551e+01 > Electronic dipole moment: 30 7.090270e+00 -2.022437e-01 -4.127523e-03 7.093155e+00 1.802167e+01 -5.140523e-01 -1.049112e-02 1.802900e+01 > Electronic dipole moment: 31 6.234127e+00 -1.409015e-01 9.054339e-03 6.235725e+00 1.584557e+01 -3.581360e-01 2.301384e-02 1.584964e+01 > Electronic dipole moment: 32 6.244064e+00 -1.364215e-01 9.827058e-03 6.245561e+00 1.587083e+01 -3.467490e-01 2.497789e-02 1.587464e+01 > Electronic dipole moment: 33 6.325396e+00 -2.451075e-01 -2.598774e-02 6.330197e+00 1.607756e+01 -6.230011e-01 -6.605427e-02 1.608976e+01 > Electronic dipole moment: 34 6.336271e+00 -2.403225e-01 -2.419985e-02 6.340873e+00 1.610520e+01 -6.108391e-01 -6.150989e-02 1.611690e+01 > Electronic dipole moment: 35 6.330048e+00 -3.599836e-01 6.196705e-03 6.340279e+00 1.608938e+01 -9.149871e-01 1.575046e-02 1.611539e+01 > Electronic dipole moment: 36 6.187524e+00 -4.628833e-01 1.947948e-03 6.204814e+00 1.572712e+01 -1.176532e+00 4.951191e-03 1.577107e+01 > Electronic dipole moment: 37 6.261135e+00 1.229934e-01 4.425835e-02 6.262499e+00 1.591422e+01 3.126181e-01 1.124935e-01 1.591769e+01 > Electronic dipole moment: 38 6.257958e+00 1.955491e-01 4.990005e-02 6.261212e+00 1.590615e+01 4.970364e-01 1.268333e-01 1.591442e+01 > Electronic dipole moment: 39 6.806809e+00 -1.392287e-01 1.328881e-02 6.808245e+00 1.730119e+01 -3.538841e-01 3.377680e-02 1.730484e+01 > Electronic dipole moment: 40 6.925632e+00 -1.570807e-01 1.410733e-02 6.927428e+00 1.760320e+01 -3.992595e-01 3.585725e-02 1.760777e+01 > Electronic dipole moment: 41 6.893708e+00 -1.493082e-01 1.243404e-02 6.895336e+00 1.752206e+01 -3.795036e-01 3.160419e-02 1.752620e+01 > Electronic dipole moment: 42 6.671381e+00 -1.267891e-01 6.749082e-03 6.672589e+00 1.695696e+01 -3.222659e-01 1.715446e-02 1.696003e+01 > Electronic dipole moment: 43 7.520190e+00 -1.582167e-01 1.710536e-02 7.521874e+00 1.911442e+01 -4.021468e-01 4.347751e-02 1.911870e+01 > Electronic dipole moment: 44 7.351432e+00 -1.570223e-01 1.570645e-02 7.353126e+00 1.868548e+01 -3.991110e-01 3.992183e-02 1.868979e+01 > Electronic dipole moment: 45 7.348853e+00 -1.446521e-01 1.343427e-02 7.350289e+00 1.867893e+01 -3.676690e-01 3.414650e-02 1.868258e+01 > Electronic dipole moment: 46 6.418893e+00 -1.461224e-01 8.714012e-03 6.420562e+00 1.631520e+01 -3.714061e-01 2.214881e-02 1.631944e+01 > Electronic dipole moment: 47 6.480409e+00 -2.472351e-01 -2.570007e-02 6.485174e+00 1.647156e+01 -6.284090e-01 -6.532308e-02 1.648367e+01 > Electronic dipole moment: 48 6.336755e+00 -4.832525e-01 4.479215e-05 6.355155e+00 1.610643e+01 -1.228306e+00 1.138503e-04 1.615320e+01 > Electronic dipole moment: 49 6.399119e+00 2.332330e-01 5.265565e-02 6.403584e+00 1.626494e+01 5.928192e-01 1.338373e-01 1.627629e+01 < Transition dipole moment: 0 -> 1 1.815517e-02 2.203871e-02 6.009702e-01 6.016482e-01 4.614584e-02 5.601681e-02 1.527514e+00 1.529237e+00 < Transition dipole moment: 0 -> 2 7.630392e-02 6.010066e-01 -1.890387e-02 6.061258e-01 1.939452e-01 1.527607e+00 -4.804886e-02 1.540619e+00 < Transition dipole moment: 0 -> 3 -4.758729e-03 -9.773441e-03 1.743797e-03 1.100938e-02 -1.209549e-02 -2.484161e-02 4.432292e-03 2.798306e-02 < Transition dipole moment: 0 -> 4 -1.360455e-03 3.714723e-02 -9.544216e-03 3.837785e-02 -3.457932e-03 9.441885e-02 -2.425898e-02 9.754679e-02 < Transition dipole moment: 0 -> 5 7.520136e-01 -6.416871e-02 -6.700464e-03 7.547761e-01 1.911428e+00 -1.631006e-01 -1.703088e-02 1.918450e+00 < Transition dipole moment: 0 -> 6 7.850861e-02 5.806906e-03 8.794676e-03 7.921280e-02 1.995490e-01 1.475969e-02 2.235384e-02 2.013389e-01 < Transition dipole moment: 0 -> 7 -1.422074e-03 -1.831802e-02 3.365059e-02 3.833972e-02 -3.614553e-03 -4.655977e-02 8.553127e-02 9.744986e-02 < Transition dipole moment: 0 -> 8 -1.182333e-03 -2.743151e-03 8.908513e-04 3.117115e-03 -3.005192e-03 -6.972395e-03 2.264319e-03 7.922917e-03 < Transition dipole moment: 0 -> 9 5.750696e-02 1.529860e-01 9.004768e-03 1.636852e-01 1.461681e-01 3.888518e-01 2.288784e-02 4.160465e-01 < Transition dipole moment: 0 -> 10 -3.607730e-02 -4.440481e-02 -1.147223e-01 1.281974e-01 -9.169936e-02 -1.128658e-01 -2.915950e-01 3.258452e-01 < Transition dipole moment: 0 -> 11 1.215983e-01 5.926037e-01 -5.965284e-02 6.078847e-01 3.090720e-01 1.506249e+00 -1.516224e-01 1.545089e+00 < Transition dipole moment: 0 -> 12 -1.171954e-02 -7.575315e-02 -7.312150e-01 7.352219e-01 -2.978810e-02 -1.925453e-01 -1.858564e+00 1.868748e+00 < Transition dipole moment: 0 -> 13 -6.591918e-01 -5.326420e-02 -3.142437e-02 6.620864e-01 -1.675499e+00 -1.353841e-01 -7.987281e-02 1.682856e+00 < Transition dipole moment: 0 -> 14 3.010400e-01 1.269511e-02 -4.544113e-02 3.047149e-01 7.651676e-01 3.226777e-02 -1.154999e-01 7.745082e-01 < Transition dipole moment: 0 -> 15 3.603087e-02 1.738977e-02 2.471646e-02 4.702692e-02 9.158135e-02 4.420041e-02 6.282298e-02 1.195305e-01 < Transition dipole moment: 0 -> 16 -5.753327e-02 3.277030e-02 -9.593870e-03 6.690301e-02 -1.462350e-01 8.329382e-02 -2.438519e-02 1.700505e-01 < Transition dipole moment: 0 -> 17 1.964739e-01 -1.043012e-02 3.514629e-03 1.967819e-01 4.993868e-01 -2.651072e-02 8.933296e-03 5.001698e-01 < Transition dipole moment: 0 -> 18 5.022646e-02 -4.392258e-02 -8.857839e-01 8.882933e-01 1.276630e-01 -1.116401e-01 -2.251439e+00 2.257817e+00 < Transition dipole moment: 0 -> 19 1.373200e-01 1.039844e-02 -4.302411e-02 1.442774e-01 3.490326e-01 2.643021e-02 -1.093564e-01 3.667167e-01 < Transition dipole moment: 0 -> 20 1.832961e-01 -9.577962e-01 6.567231e-02 9.773862e-01 4.658924e-01 -2.434475e+00 1.669224e-01 2.484268e+00 < Transition dipole moment: 0 -> 21 -1.220463e-02 8.078265e-03 4.347115e-03 1.526790e-02 -3.102108e-02 2.053291e-02 1.104927e-02 3.880714e-02 < Transition dipole moment: 0 -> 22 -3.540869e-02 2.430169e-04 7.553107e-03 3.620613e-02 -8.999994e-02 6.176875e-04 1.919809e-02 9.202683e-02 < Transition dipole moment: 0 -> 23 5.459950e-03 -5.902974e-02 8.628059e-01 8.648401e-01 1.387781e-02 -1.500387e-01 2.193034e+00 2.198205e+00 < Transition dipole moment: 0 -> 24 4.291565e-02 8.145543e-01 9.275544e-02 8.209410e-01 1.090807e-01 2.070391e+00 2.357609e-01 2.086624e+00 < Transition dipole moment: 0 -> 25 8.063280e-01 1.994606e-01 2.955855e-03 8.306372e-01 2.049482e+00 5.069783e-01 7.513036e-03 2.111270e+00 < Transition dipole moment: 0 -> 26 -1.920827e-02 7.022485e-02 -1.375903e-01 1.556650e-01 -4.882255e-02 1.784938e-01 -3.497198e-01 3.956610e-01 < Transition dipole moment: 0 -> 27 2.258655e-02 -8.835696e-02 1.343154e-01 1.623506e-01 5.740931e-02 -2.245810e-01 3.413957e-01 4.126542e-01 < Transition dipole moment: 0 -> 28 -9.427611e-02 3.150184e-01 4.240319e-01 5.365889e-01 -2.396260e-01 8.006970e-01 1.077782e+00 1.363873e+00 < Transition dipole moment: 0 -> 29 2.547900e-02 -9.403590e-02 6.765925e-01 6.835710e-01 6.476116e-02 -2.390155e-01 1.719727e+00 1.737464e+00 < Transition dipole moment: 0 -> 30 1.652345e-01 -7.713863e-01 7.885728e-02 7.928163e-01 4.199843e-01 -1.960669e+00 2.004352e-01 2.015139e+00 < Transition dipole moment: 0 -> 31 -9.028510e-03 -4.488627e-02 -2.147409e-01 2.195676e-01 -2.294819e-02 -1.140896e-01 -5.458170e-01 5.580853e-01 < Transition dipole moment: 0 -> 32 7.483745e-02 -1.865242e-02 -1.157276e-02 7.799029e-02 1.902179e-01 -4.740974e-02 -2.941502e-02 1.982316e-01 < Transition dipole moment: 0 -> 33 -6.716011e-03 3.541635e-03 2.310728e-03 7.936463e-03 -1.707040e-02 9.001939e-03 5.873285e-03 2.017248e-02 < Transition dipole moment: 0 -> 34 -1.478447e-03 2.516773e-03 2.347028e-03 3.745463e-03 -3.757838e-03 6.396999e-03 5.965551e-03 9.520018e-03 < Transition dipole moment: 0 -> 35 9.959788e-01 -1.820840e-02 -4.643329e-03 9.961560e-01 2.531526e+00 -4.628114e-02 -1.180217e-02 2.531977e+00 < Transition dipole moment: 0 -> 36 -8.477133e-03 -5.891551e-03 -3.488579e-03 1.089690e-02 -2.154673e-02 -1.497483e-02 -8.867085e-03 2.769715e-02 < Transition dipole moment: 0 -> 37 1.741198e-01 3.040400e-02 6.984072e-03 1.768923e-01 4.425684e-01 7.727928e-02 1.775174e-02 4.496154e-01 < Transition dipole moment: 0 -> 38 -1.373512e-02 2.118551e-02 2.285610e-01 2.299513e-01 -3.491119e-02 5.384820e-02 5.809442e-01 5.844780e-01 < Transition dipole moment: 0 -> 39 6.358629e-03 1.638004e-02 -2.059140e-01 2.066623e-01 1.616203e-02 4.163391e-02 -5.233813e-01 5.252833e-01 < Transition dipole moment: 0 -> 40 1.155912e-02 -5.891991e-02 -2.690628e-02 6.579603e-02 2.938037e-02 -1.497595e-01 -6.838895e-02 1.672369e-01 < Transition dipole moment: 0 -> 41 -3.802774e-02 3.273626e-01 -1.425489e-02 3.298720e-01 -9.665689e-02 8.320728e-01 -3.623231e-02 8.384512e-01 < Transition dipole moment: 0 -> 42 6.199268e-02 5.626801e-03 3.523078e-03 6.234714e-02 1.575697e-01 1.430190e-02 8.954772e-03 1.584706e-01 < Transition dipole moment: 0 -> 43 7.485000e-01 4.794294e-03 3.682501e-03 7.485244e-01 1.902498e+00 1.218588e-02 9.359986e-03 1.902560e+00 < Transition dipole moment: 0 -> 44 5.882969e-02 3.714779e-03 1.107647e-03 5.895726e-02 1.495302e-01 9.442030e-03 2.815359e-03 1.498544e-01 < Transition dipole moment: 0 -> 45 8.883378e-03 -2.125728e-03 -1.490176e-02 1.747843e-02 2.257930e-02 -5.403062e-03 -3.787650e-02 4.442575e-02 < Transition dipole moment: 0 -> 46 7.700391e-03 -1.587311e-03 -5.993106e-02 6.044458e-02 1.957244e-02 -4.034544e-03 -1.523296e-01 1.536348e-01 < Transition dipole moment: 0 -> 47 3.815136e-03 6.937539e-03 2.091996e-02 2.236804e-02 9.697109e-03 1.763347e-02 5.317324e-02 5.685390e-02 < Transition dipole moment: 0 -> 48 1.946680e-02 -6.005745e-02 7.602303e-04 6.313820e-02 4.947968e-02 -1.526509e-01 1.932313e-03 1.604813e-01 < Transition dipole moment: 0 -> 49 9.908558e-02 9.959176e-03 3.078920e-03 9.963241e-02 2.518505e-01 2.531371e-02 7.825836e-03 2.532404e-01 > Transition dipole moment: 0 -> 1 -1.070834e-03 3.758189e-04 6.937170e-03 7.029385e-03 -2.721789e-03 9.552365e-04 1.763253e-02 1.786692e-02 > Transition dipole moment: 0 -> 2 2.880052e-06 1.012854e-05 2.100870e-04 2.103508e-04 7.320363e-06 2.574419e-05 5.339881e-04 5.346584e-04 > Transition dipole moment: 0 -> 3 -3.056715e-02 -4.688776e-03 6.210306e-03 3.154209e-02 -7.769397e-02 -1.191768e-02 1.578503e-02 8.017201e-02 > Transition dipole moment: 0 -> 4 -1.356755e-01 4.648501e-03 1.926541e-03 1.357688e-01 -3.448528e-01 1.181531e-02 4.896779e-03 3.450899e-01 > Transition dipole moment: 0 -> 5 -2.160381e-03 1.946182e-04 2.844367e-04 2.187699e-03 -5.491142e-03 4.946702e-04 7.229660e-04 5.560578e-03 > Transition dipole moment: 0 -> 6 -7.913203e-03 -1.249008e-02 -1.688505e-01 1.694966e-01 -2.011336e-02 -3.174663e-02 -4.291752e-01 4.308176e-01 > Transition dipole moment: 0 -> 7 -4.742821e-02 8.927825e-03 -3.644586e-03 4.839859e-02 -1.205505e-01 2.269227e-02 -9.263616e-03 1.230170e-01 > Transition dipole moment: 0 -> 8 1.399207e-04 2.611493e-03 8.236714e-03 8.641928e-03 3.556430e-04 6.637755e-03 2.093564e-02 2.196560e-02 > Transition dipole moment: 0 -> 9 -1.128841e-02 2.317447e-02 4.644109e-01 4.651258e-01 -2.869229e-02 5.890363e-02 1.180415e+00 1.182232e+00 > Transition dipole moment: 0 -> 10 2.859822e-03 2.086155e-02 2.552190e-02 3.308701e-02 7.268944e-03 5.302479e-02 6.487022e-02 8.409881e-02 > Transition dipole moment: 0 -> 11 1.212778e-02 1.331614e-02 8.230204e-04 1.802998e-02 3.082576e-02 3.384626e-02 2.091910e-03 4.582764e-02 > Transition dipole moment: 0 -> 12 -4.309163e-03 -4.913506e-02 1.576346e-01 1.651711e-01 -1.095280e-02 -1.248889e-01 4.006672e-01 4.198231e-01 > Transition dipole moment: 0 -> 13 6.570598e-02 1.890561e-01 1.027989e-01 2.250047e-01 1.670080e-01 4.805328e-01 2.612889e-01 5.719050e-01 > Transition dipole moment: 0 -> 14 -7.338410e-03 -1.531640e-01 3.470788e-01 3.794427e-01 -1.865238e-02 -3.893041e-01 8.821866e-01 9.644474e-01 > Transition dipole moment: 0 -> 15 6.809420e-04 -1.915569e-03 -3.651828e-04 2.065538e-03 1.730782e-03 -4.868893e-03 -9.282023e-04 5.250075e-03 > Transition dipole moment: 0 -> 16 7.206009e-04 -1.514698e-03 8.328222e-02 8.329911e-02 1.831585e-03 -3.849978e-03 2.116823e-01 2.117253e-01 > Transition dipole moment: 0 -> 17 9.556890e-02 -6.541376e-03 -1.152424e-03 9.579944e-02 2.429120e-01 -1.662652e-02 -2.929170e-03 2.434979e-01 > Transition dipole moment: 0 -> 18 5.539519e-01 -1.624161e-02 1.311361e-04 5.541899e-01 1.408006e+00 -4.128207e-02 3.333147e-04 1.408611e+00 > Transition dipole moment: 0 -> 19 -4.425544e-04 -1.426931e-03 4.420418e-03 4.666056e-03 -1.124861e-03 -3.626897e-03 1.123558e-02 1.185993e-02 > Transition dipole moment: 0 -> 20 -4.623986e-03 4.925929e-03 1.048820e-03 6.837108e-03 -1.175300e-02 1.252047e-02 2.665836e-03 1.737820e-02 > Transition dipole moment: 0 -> 21 -5.486546e-03 1.619625e-02 1.754590e-01 1.762903e-01 -1.394541e-02 4.116677e-02 4.459723e-01 4.480854e-01 > Transition dipole moment: 0 -> 22 -1.896552e-03 1.759646e-03 -2.211321e-04 2.596567e-03 -4.820555e-03 4.472575e-03 -5.620619e-04 6.599817e-03 > Transition dipole moment: 0 -> 23 2.839481e-04 -4.536755e-04 1.489736e-03 1.582960e-03 7.217243e-04 -1.153128e-03 3.786533e-03 4.023484e-03 > Transition dipole moment: 0 -> 24 -8.685858e-04 1.988758e-03 2.627747e-03 3.408028e-03 -2.207725e-03 5.054919e-03 6.679068e-03 8.662344e-03 > Transition dipole moment: 0 -> 25 -3.282250e-03 1.448845e-02 -3.035368e-03 1.516252e-02 -8.342649e-03 3.682598e-02 -7.715138e-03 3.853928e-02 > Transition dipole moment: 0 -> 26 -5.521696e-03 1.921860e-01 -1.478389e-02 1.928329e-01 -1.403475e-02 4.884883e-01 -3.757690e-02 4.901324e-01 > Transition dipole moment: 0 -> 27 6.981320e-02 -5.255601e-03 6.848499e-05 7.001078e-02 1.774475e-01 -1.335841e-02 1.740715e-04 1.779497e-01 > Transition dipole moment: 0 -> 28 -9.921225e-04 -2.020736e-05 3.507665e-03 3.645329e-03 -2.521724e-03 -5.136201e-05 8.915596e-03 9.265505e-03 > Transition dipole moment: 0 -> 29 1.160744e-03 6.414024e-04 3.566945e-03 3.805499e-03 2.950316e-03 1.630283e-03 9.066272e-03 9.672615e-03 > Transition dipole moment: 0 -> 30 4.492327e-02 -1.521151e-02 5.124199e-03 4.770479e-02 1.141836e-01 -3.866380e-02 1.302442e-02 1.212535e-01 > Transition dipole moment: 0 -> 31 -9.321759e-04 6.751682e-03 -2.449069e-02 2.542141e-02 -2.369355e-03 1.716107e-02 -6.224913e-02 6.461478e-02 > Transition dipole moment: 0 -> 32 -1.782270e-02 -2.359528e-02 -7.219303e-03 3.043853e-02 -4.530080e-02 -5.997323e-02 -1.834964e-02 7.736705e-02 > Transition dipole moment: 0 -> 33 1.154141e-03 -1.135139e-02 5.445755e-02 5.564001e-02 2.933535e-03 -2.885236e-02 1.384173e-01 1.414228e-01 > Transition dipole moment: 0 -> 34 2.221513e-02 5.013146e-02 1.512743e-02 5.688158e-02 5.646523e-02 1.274215e-01 3.845011e-02 1.445786e-01 > Transition dipole moment: 0 -> 35 6.244143e-02 1.108171e-02 -8.121001e-03 6.393502e-02 1.587103e-01 2.816690e-02 -2.064153e-02 1.625066e-01 > Transition dipole moment: 0 -> 36 9.711700e-03 -1.088557e-02 3.267362e-02 3.578237e-02 2.468469e-02 -2.766835e-02 8.304808e-02 9.094974e-02 > Transition dipole moment: 0 -> 37 -2.561745e-02 3.762080e-02 2.151469e-02 5.034342e-02 -6.511307e-02 9.562255e-02 5.468490e-02 1.279602e-01 > Transition dipole moment: 0 -> 38 1.964767e-02 -3.136975e-02 1.572238e-02 4.021549e-02 4.993941e-02 -7.973396e-02 3.996230e-02 1.022176e-01 > Transition dipole moment: 0 -> 39 9.722874e-02 -2.838919e-03 3.317794e-03 9.732674e-02 2.471309e-01 -7.215814e-03 8.432993e-03 2.473800e-01 > Transition dipole moment: 0 -> 40 -2.104147e-02 2.859824e-03 2.171480e-02 3.037194e-02 -5.348208e-02 7.268948e-03 5.519354e-02 7.719778e-02 > Transition dipole moment: 0 -> 41 7.910380e-02 -2.063066e-02 -2.586070e-03 8.179072e-02 2.010618e-01 -5.243791e-02 -6.573136e-03 2.078913e-01 > Transition dipole moment: 0 -> 42 2.217253e-01 -1.860865e-02 -2.073122e-03 2.225145e-01 5.635697e-01 -4.729849e-02 -5.269351e-03 5.655756e-01 > Transition dipole moment: 0 -> 43 -4.376443e-02 2.850733e-03 9.483255e-04 4.386743e-02 -1.112381e-01 7.245843e-03 2.410404e-03 1.114999e-01 > Transition dipole moment: 0 -> 44 -1.399959e-03 3.148511e-03 7.325812e-02 7.333911e-02 -3.558340e-03 8.002717e-03 1.862036e-01 1.864095e-01 > Transition dipole moment: 0 -> 45 -9.694960e-03 8.802581e-02 3.099598e-03 8.861232e-02 -2.464213e-02 2.237393e-01 7.878395e-03 2.252301e-01 > Transition dipole moment: 0 -> 46 2.640563e-01 -2.961855e-03 1.769899e-03 2.640789e-01 6.711644e-01 -7.528287e-03 4.498635e-03 6.712217e-01 > Transition dipole moment: 0 -> 47 -6.170930e-02 -4.439059e-03 1.902896e-03 6.189801e-02 -1.568494e-01 -1.128296e-02 4.836680e-03 1.573291e-01 > Transition dipole moment: 0 -> 48 7.192595e-03 -1.677823e-03 -3.438814e-02 3.517233e-02 1.828176e-02 -4.264602e-03 -8.740596e-02 8.939917e-02 > Transition dipole moment: 0 -> 49 1.595773e-02 -3.504790e-02 2.229347e-03 3.857427e-02 4.056051e-02 -8.908289e-02 5.666437e-03 9.804603e-02 < Core kinetic: 3.101616e-03 8.439994e-02 < Core repulsion: 2.670698e+01 7.267398e+02 > Core kinetic: 9.902341e-03 2.694586e-01 > Core repulsion: 2.670201e+01 7.266044e+02 < (inc. core rep.): -4.916068e+00 -1.337741e+02 < Total: -4.912966e+00 -1.336897e+02 < Error: 1.665206e-06 4.531293e-05 > (inc. core rep.): 1.273640e+01 3.465780e+02 > Total: 1.274631e+01 3.468474e+02 > Error: 3.446734e-04 9.379117e-03 < Atom coordinates: 0 C -9.738457e-05 3.779821e-02 -6.478593e-07 -5.153369e-05 2.000195e-02 -3.428324e-07 < Atom coordinates: 1 C 2.822970e+00 -2.835326e-02 3.778438e-03 1.493852e+00 -1.500390e-02 1.999463e-03 < Atom coordinates: 2 H -6.617852e-01 1.968093e+00 1.887606e-03 -3.502016e-01 1.041470e+00 9.988781e-04 < Atom coordinates: 3 H -6.959589e-01 -9.839366e-01 -1.739068e+00 -3.682856e-01 -5.206768e-01 -9.202750e-01 < Atom coordinates: 4 H -6.995663e-01 -9.845205e-01 1.704308e+00 -3.701945e-01 -5.209858e-01 9.018809e-01 < Atom coordinates: 5 H 3.499950e+00 9.830094e-01 -1.702618e+00 1.852094e+00 5.201861e-01 -9.009868e-01 < Atom coordinates: 6 H 3.458553e+00 9.905708e-01 1.720202e+00 1.830187e+00 5.241875e-01 9.102915e-01 < Atom coordinates: 7 H 3.515269e+00 -1.966180e+00 1.703653e-06 1.860200e+00 -1.040458e+00 9.015344e-07 > Atom coordinates: 0 C -1.134283e-04 3.779074e-02 -2.317123e-06 -6.002365e-05 1.999800e-02 -1.226169e-06 > Atom coordinates: 1 C 2.822995e+00 -2.834941e-02 3.779404e-03 1.493865e+00 -1.500186e-02 1.999974e-03 > Atom coordinates: 2 H -6.620592e-01 1.968592e+00 1.893275e-03 -3.503466e-01 1.041734e+00 1.001878e-03 > Atom coordinates: 3 H -6.962228e-01 -9.841447e-01 -1.739505e+00 -3.684252e-01 -5.207869e-01 -9.205066e-01 > Atom coordinates: 4 H -6.998327e-01 -9.847296e-01 1.704750e+00 -3.703355e-01 -5.210964e-01 9.021149e-01 > Atom coordinates: 5 H 3.500183e+00 9.833048e-01 -1.703177e+00 1.852217e+00 5.203425e-01 -9.012826e-01 > Atom coordinates: 6 H 3.458777e+00 9.908696e-01 1.720762e+00 1.830306e+00 5.243456e-01 9.105881e-01 > Atom coordinates: 7 H 3.515513e+00 -1.966813e+00 -1.539953e-06 1.860329e+00 -1.040793e+00 -8.149080e-07 < Center of Mass: 1.409688e+00 4.008515e-03 9.965585e-04 7.459748e-01 2.121215e-03 5.273560e-04 > Center of Mass: 1.409688e+00 4.008515e-03 9.965586e-04 7.459748e-01 2.121215e-03 5.273561e-04 < Atom momenta: 0 C -2.475491e-02 9.378526e-04 -1.642053e-04 -2.062670e+00 7.814534e-02 -1.368219e-02 < Atom momenta: 1 C 2.475856e-02 -1.874034e-03 -2.578353e-04 2.062974e+00 -1.561514e-01 -2.148379e-02 < Atom momenta: 2 H -8.120608e-03 1.489906e-02 -4.522951e-05 -6.766390e-01 1.241444e+00 -3.768690e-03 < Atom momenta: 3 H -7.474739e-03 -7.121581e-03 -1.107497e-02 -6.228229e-01 -5.933964e-01 -9.228071e-01 < Atom momenta: 4 H -7.834776e-03 -7.482630e-03 1.131422e-02 -6.528224e-01 -6.234803e-01 9.427422e-01 < Atom momenta: 5 H 7.813385e-03 7.496854e-03 -1.154808e-02 6.510401e-01 6.246655e-01 -9.622288e-01 < Atom momenta: 6 H 7.549199e-03 7.549588e-03 1.173974e-02 6.290271e-01 6.290595e-01 9.781987e-01 < Atom momenta: 7 H 8.063893e-03 -1.440511e-02 3.636040e-05 6.719133e-01 -1.200287e+00 3.029683e-03 > Atom momenta: 0 C -2.883317e-02 -9.611426e-04 -5.884575e-04 -2.402486e+00 -8.008595e-02 -4.903245e-02 > Atom momenta: 1 C 3.104059e-02 -8.954208e-04 -1.221007e-05 2.586416e+00 -7.460976e-02 -1.017388e-03 > Atom momenta: 2 H -1.396048e-02 2.553168e-02 7.567750e-05 -1.163238e+00 2.127394e+00 6.305728e-03 > Atom momenta: 3 H -1.309942e-02 -1.155482e-02 -2.040302e-02 -1.091492e+00 -9.627901e-01 -1.700055e+00 > Atom momenta: 4 H -1.351348e-02 -1.193804e-02 2.073634e-02 -1.125993e+00 -9.947212e-01 1.727828e+00 > Atom momenta: 5 H 1.277605e-02 1.379143e-02 -2.345982e-02 1.064548e+00 1.149153e+00 -1.954759e+00 > Atom momenta: 6 H 1.233001e-02 1.391722e-02 2.368430e-02 1.027382e+00 1.159634e+00 1.973464e+00 > Atom momenta: 7 H 1.325989e-02 -2.789091e-02 -3.280836e-05 1.104863e+00 -2.323974e+00 -2.733714e-03 < Energy of MO: 0 occ -1.389972e+00 -3.782336e+01 < Energy of MO: 1 occ -9.523937e-01 -2.591616e+01 < Energy of MO: 2 occ -6.903259e-01 -1.878487e+01 < Energy of MO: 3 occ -6.834188e-01 -1.859692e+01 < Energy of MO: 4 occ -5.644691e-01 -1.536011e+01 < Energy of MO: 5 occ -4.971851e-01 -1.352920e+01 < Energy of MO: 6 occ -4.888565e-01 -1.330257e+01 < Energy of MO: 7 unocc 1.396338e-01 3.799661e+00 < Energy of MO: 8 unocc 1.644708e-01 4.475515e+00 < Energy of MO: 9 unocc 2.510760e-01 6.832180e+00 < Energy of MO: 10 unocc 2.562768e-01 6.973702e+00 < Energy of MO: 11 unocc 2.615559e-01 7.117355e+00 < Energy of MO: 12 unocc 2.634749e-01 7.169574e+00 < Energy of MO: 13 unocc 3.419495e-01 9.304994e+00 > Energy of MO: 0 occ -3.401792e+00 -9.256822e+01 > Energy of MO: 1 occ -2.915958e+00 -7.934790e+01 > Energy of MO: 2 occ -2.786223e+00 -7.581759e+01 > Energy of MO: 3 occ -2.781789e+00 -7.569693e+01 > Energy of MO: 4 occ -2.559374e+00 -6.964466e+01 > Energy of MO: 5 occ -2.293788e+00 -6.241764e+01 > Energy of MO: 6 occ -2.287088e+00 -6.223533e+01 > Energy of MO: 7 unocc -2.088078e+00 -5.681996e+01 > Energy of MO: 8 unocc -1.993681e+00 -5.425125e+01 > Energy of MO: 9 unocc -1.992852e+00 -5.422871e+01 > Energy of MO: 10 unocc -1.818192e+00 -4.947592e+01 > Energy of MO: 11 unocc -1.662327e+00 -4.523459e+01 > Energy of MO: 12 unocc -1.642945e+00 -4.470716e+01 > Energy of MO: 13 unocc -1.632809e+00 -4.443136e+01 < Electronic energy(SCF): -5.352686e+00 -1.456552e+02 > Electronic energy(SCF): 1.256560e+01 3.419301e+02 < Core repulsion energy: 2.668799e+01 7.262230e+02 > Core repulsion energy: 2.666814e+01 7.256829e+02 < Total Dipole moment(SCF): 1.297564e-01 -2.687039e-02 -9.150100e-03 1.328250e-01 3.298080e-01 -6.829773e-02 -2.325724e-02 3.376075e-01 > Total Dipole moment(SCF): 6.903681e+00 -1.583681e-01 8.569782e-04 6.905497e+00 1.754741e+01 -4.025317e-01 2.178222e-03 1.755203e+01 < Electronic Dipole moment(SCF): 1.574438e-01 -1.565149e-02 4.941698e-03 1.582970e-01 4.001823e-01 -3.978213e-02 1.256054e-02 4.023509e-01 > Electronic Dipole moment(SCF): 6.931643e+00 -1.472639e-01 1.492651e-02 6.933223e+00 1.761848e+01 -3.743076e-01 3.793942e-02 1.762250e+01 < Core Dipole moment: -2.768737e-02 -1.121890e-02 -1.409180e-02 3.303078e-02 -7.037428e-02 -2.851560e-02 -3.581778e-02 8.395590e-02 > Core Dipole moment: -2.796205e-02 -1.110418e-02 -1.406953e-02 3.321341e-02 -7.107245e-02 -2.822402e-02 -3.576120e-02 8.442009e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -5.135922e-02 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -5.244731e-02 < Mulliken charge(SCF): 0 2 H 1.000000e+00 2.317698e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 1.211104e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 1.477719e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 1.569804e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 1.590416e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 2.213913e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -5.389510e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.795798e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Excitation energies: 1 4.273335e-01 1.162843e+01 9.852198e-01 (6 -> 7) < Excitation energies: 2 4.351319e-01 1.184064e+01 9.850780e-01 (5 -> 7) < Excitation energies: 3 4.498897e-01 1.224222e+01 9.815612e-01 (6 -> 8) < Excitation energies: 4 4.564788e-01 1.242152e+01 9.781932e-01 (5 -> 8) < Excitation energies: 5 4.983715e-01 1.356149e+01 9.919635e-01 (4 -> 7) < Excitation energies: 6 5.088372e-01 1.384628e+01 9.555656e-01 (4 -> 8) < Excitation energies: 7 5.164844e-01 1.405437e+01 6.829758e-01 (6 -> 12) < Excitation energies: 8 5.205672e-01 1.416547e+01 -7.053045e-01 (6 -> 11) < Excitation energies: 9 5.347547e-01 1.455153e+01 -6.417211e-01 (6 -> 9) < Excitation energies: 10 5.370793e-01 1.461479e+01 6.648304e-01 (6 -> 12) < Excitation energies: 11 5.395974e-01 1.468331e+01 -6.380660e-01 (6 -> 10) < Excitation energies: 12 5.465965e-01 1.487377e+01 6.351011e-01 (6 -> 11) < Excitation energies: 13 5.728751e-01 1.558885e+01 6.412559e-01 (5 -> 11) < Excitation energies: 14 5.748375e-01 1.564225e+01 8.587189e-01 (4 -> 9) < Excitation energies: 15 5.788609e-01 1.575173e+01 8.768924e-01 (4 -> 10) < Excitation energies: 16 5.848129e-01 1.591369e+01 -6.537273e-01 (4 -> 11) < Excitation energies: 17 5.853266e-01 1.592768e+01 6.652728e-01 (4 -> 12) < Excitation energies: 18 6.010523e-01 1.635560e+01 7.896095e-01 (6 -> 13) < Excitation energies: 19 6.053981e-01 1.647385e+01 6.418661e-01 (5 -> 12) < Excitation energies: 20 6.145611e-01 1.672319e+01 7.679799e-01 (5 -> 13) < Excitation energies: 21 6.194093e-01 1.685512e+01 9.856073e-01 (3 -> 7) < Excitation energies: 22 6.262143e-01 1.704029e+01 9.845307e-01 (2 -> 7) < Excitation energies: 23 6.529606e-01 1.776810e+01 9.478626e-01 (3 -> 8) < Excitation energies: 24 6.589145e-01 1.793012e+01 9.457293e-01 (2 -> 8) < Excitation energies: 25 7.062318e-01 1.921770e+01 6.942930e-01 (4 -> 13) < Excitation energies: 26 7.236361e-01 1.969130e+01 -6.753766e-01 (2 -> 9) < Excitation energies: 27 7.276675e-01 1.980100e+01 -6.960133e-01 (3 -> 11) < Excitation energies: 28 7.365799e-01 2.004352e+01 5.847463e-01 (3 -> 9) < Excitation energies: 29 7.373553e-01 2.006462e+01 7.343226e-01 (3 -> 12) < Excitation energies: 30 7.383063e-01 2.009050e+01 5.940895e-01 (3 -> 10) < Excitation energies: 31 7.398419e-01 2.013228e+01 6.689381e-01 (3 -> 11) < Excitation energies: 32 7.842695e-01 2.134123e+01 6.271103e-01 (2 -> 11) < Excitation energies: 33 7.863333e-01 2.139739e+01 9.786656e-01 (3 -> 13) < Excitation energies: 34 7.950298e-01 2.163403e+01 9.406664e-01 (2 -> 13) < Excitation energies: 35 8.240182e-01 2.242286e+01 5.769341e-01 (4 -> 13) < Excitation energies: 36 9.076065e-01 2.469743e+01 9.126997e-01 (1 -> 7) < Excitation energies: 37 9.609186e-01 2.614814e+01 8.894369e-01 (1 -> 8) < Excitation energies: 38 1.003061e+00 2.729491e+01 9.951708e-01 (1 -> 9) < Excitation energies: 39 1.008249e+00 2.743606e+01 9.949410e-01 (1 -> 10) < Excitation energies: 40 1.013976e+00 2.759191e+01 9.871539e-01 (1 -> 11) < Excitation energies: 41 1.016154e+00 2.765118e+01 9.865296e-01 (1 -> 12) < Excitation energies: 42 1.087764e+00 2.959981e+01 9.742502e-01 (1 -> 13) < Excitation energies: 43 1.351469e+00 3.677563e+01 9.745632e-01 (0 -> 7) < Excitation energies: 44 1.357459e+00 3.693862e+01 9.931852e-01 (0 -> 8) < Excitation energies: 45 1.436260e+00 3.908292e+01 9.107538e-01 (0 -> 9) < Excitation energies: 46 1.444023e+00 3.929419e+01 8.973603e-01 (0 -> 10) < Excitation energies: 47 1.446781e+00 3.936924e+01 8.737628e-01 (0 -> 12) < Excitation energies: 48 1.451215e+00 3.948988e+01 8.898234e-01 (0 -> 11) < Excitation energies: 49 1.551715e+00 4.222464e+01 9.840205e-01 (0 -> 13) > Excitation energies: 1 1.401298e-01 3.813156e+00 9.665402e-01 (6 -> 7) > Excitation energies: 2 1.477181e-01 4.019646e+00 2.930867e-02 (6 -> 7) > Excitation energies: 3 2.651542e-01 7.215272e+00 9.965078e-01 (6 -> 9) > Excitation energies: 4 2.676607e-01 7.283478e+00 9.376267e-01 (6 -> 8) > Excitation energies: 5 2.727541e-01 7.422076e+00 1.916011e-02 (6 -> 8) > Excitation energies: 6 2.755265e-01 7.497519e+00 9.609959e-01 (6 -> 10) > Excitation energies: 7 2.762624e-01 7.517543e+00 3.417793e-01 (6 -> 8) > Excitation energies: 8 2.842494e-01 7.734882e+00 2.249265e-01 (5 -> 7) > Excitation energies: 9 4.178124e-01 1.136934e+01 9.797264e-01 (6 -> 11) > Excitation energies: 10 4.269418e-01 1.161777e+01 -1.058155e-01 (5 -> 7) > Excitation energies: 11 4.422544e-01 1.203445e+01 5.210890e-02 (6 -> 12) > Excitation energies: 12 4.458867e-01 1.213329e+01 7.588659e-01 (6 -> 13) > Excitation energies: 13 4.534242e-01 1.233840e+01 7.128347e-01 (6 -> 12) > Excitation energies: 14 4.537892e-01 1.234833e+01 7.511013e-01 (5 -> 12) > Excitation energies: 15 5.479722e-01 1.491120e+01 1.054598e-02 (5 -> 13) > Excitation energies: 16 5.481345e-01 1.491562e+01 9.677319e-01 (4 -> 8) > Excitation energies: 17 5.875409e-01 1.598793e+01 4.263089e-01 (5 -> 13) > Excitation energies: 18 6.212678e-01 1.690569e+01 -6.285547e-01 (4 -> 10) > Excitation energies: 19 6.927376e-01 1.885050e+01 1.510569e-02 (6 -> 11) > Excitation energies: 20 6.971571e-01 1.897076e+01 1.515283e-02 (5 -> 11) > Excitation energies: 21 7.856870e-01 2.137980e+01 9.832694e-01 (4 -> 12) > Excitation energies: 22 7.874893e-01 2.142884e+01 8.904790e-03 (4 -> 11) > Excitation energies: 23 7.882865e-01 2.145054e+01 7.759635e-03 (6 -> 9) > Excitation energies: 24 7.919177e-01 2.154935e+01 9.467385e-03 (4 -> 12) > Excitation energies: 25 7.927027e-01 2.157071e+01 9.499790e-02 (4 -> 13) > Excitation energies: 26 7.936702e-01 2.159704e+01 9.629019e-01 (4 -> 13) > Excitation energies: 27 8.112906e-01 2.207652e+01 -5.969078e-02 (4 -> 10) > Excitation energies: 28 9.127634e-01 2.483775e+01 2.445014e-02 (4 -> 8) > Excitation energies: 29 9.130459e-01 2.484544e+01 5.312160e-02 (4 -> 11) > Excitation energies: 30 9.255129e-01 2.518469e+01 7.049391e-01 (4 -> 11) > Excitation energies: 31 9.601279e-01 2.612662e+01 9.987226e-01 (3 -> 10) > Excitation energies: 32 9.650848e-01 2.626151e+01 9.926154e-01 (2 -> 10) > Excitation energies: 33 1.115765e+00 3.036176e+01 9.987809e-01 (3 -> 11) > Excitation energies: 34 1.119770e+00 3.047073e+01 9.844668e-01 (2 -> 11) > Excitation energies: 35 1.128536e+00 3.070927e+01 8.345158e-01 (3 -> 12) > Excitation energies: 36 1.139213e+00 3.099981e+01 9.564035e-01 (2 -> 12) > Excitation energies: 37 1.144073e+00 3.113205e+01 7.591350e-01 (3 -> 13) > Excitation energies: 38 1.146687e+00 3.120319e+01 7.315856e-01 (2 -> 13) > Excitation energies: 39 1.181855e+00 3.216018e+01 3.893227e-01 (1 -> 10) > Excitation energies: 40 1.213674e+00 3.302602e+01 1.549221e-01 (4 -> 12) > Excitation energies: 41 1.221700e+00 3.324440e+01 -2.786352e-01 (1 -> 11) > Excitation energies: 42 1.235870e+00 3.362999e+01 -5.431475e-01 (1 -> 11) > Excitation energies: 43 1.306703e+00 3.555748e+01 9.974431e-01 (0 -> 7) > Excitation energies: 44 1.403658e+00 3.819579e+01 9.992188e-01 (0 -> 8) > Excitation energies: 45 1.404260e+00 3.821216e+01 9.991723e-01 (0 -> 9) > Excitation energies: 46 1.600478e+00 4.355156e+01 9.744169e-01 (0 -> 10) > Excitation energies: 47 1.718853e+00 4.677274e+01 9.911691e-01 (0 -> 11) > Excitation energies: 48 1.733070e+00 4.715960e+01 9.955412e-01 (0 -> 12) > Excitation energies: 49 1.743159e+00 4.743415e+01 9.950831e-01 (0 -> 13) < Total dipole moment: 0 1.297564e-01 -2.687039e-02 -9.150100e-03 1.328250e-01 3.298080e-01 -6.829773e-02 -2.325724e-02 3.376075e-01 < Total dipole moment: 1 2.282616e-01 -1.875678e-02 2.614625e-03 2.290459e-01 5.801834e-01 -4.767498e-02 6.645715e-03 5.821768e-01 < Total dipole moment: 2 1.429017e-01 -2.950877e-02 -9.031708e-03 1.461958e-01 3.632199e-01 -7.500382e-02 -2.295632e-02 3.715928e-01 < Total dipole moment: 3 2.570425e-01 -1.926482e-02 7.697383e-04 2.577646e-01 6.533371e-01 -4.896631e-02 1.956480e-03 6.551724e-01 < Total dipole moment: 4 1.751488e-01 -2.958927e-02 -1.071020e-02 1.779532e-01 4.451839e-01 -7.520843e-02 -2.722263e-02 4.523119e-01 < Total dipole moment: 5 2.008769e-01 -4.245428e-02 -1.901837e-02 2.061931e-01 5.105782e-01 -1.079080e-01 -4.833988e-02 5.240907e-01 < Total dipole moment: 6 2.198318e-01 -4.073216e-02 -1.928486e-02 2.244037e-01 5.587569e-01 -1.035308e-01 -4.901723e-02 5.703775e-01 < Total dipole moment: 7 -1.745969e-01 -2.014089e-02 -5.791964e-05 1.757548e-01 -4.437813e-01 -5.119306e-02 -1.472171e-04 4.467243e-01 < Total dipole moment: 8 5.444142e-01 -1.516574e-02 5.868742e-03 5.446571e-01 1.383763e+00 -3.854748e-02 1.491686e-02 1.384380e+00 < Total dipole moment: 9 -1.163139e-01 -2.175023e-02 -1.558208e-03 1.183403e-01 -2.956406e-01 -5.528359e-02 -3.960569e-03 3.007912e-01 < Total dipole moment: 10 -3.678137e-02 1.310134e-04 2.397592e-04 3.678238e-02 -9.348893e-02 3.330029e-04 6.094072e-04 9.349151e-02 < Total dipole moment: 11 4.871616e-01 -5.727904e-03 -1.329350e-04 4.871953e-01 1.238242e+00 -1.455888e-02 -3.378872e-04 1.238327e+00 < Total dipole moment: 12 4.651304e-01 -1.783898e-02 1.759407e-03 4.654757e-01 1.182244e+00 -4.534217e-02 4.471968e-03 1.183121e+00 < Total dipole moment: 13 2.687262e-01 -5.353119e-02 1.109382e-03 2.740083e-01 6.830339e-01 -1.360627e-01 2.819768e-03 6.964598e-01 < Total dipole moment: 14 -1.557694e-01 -1.111183e-01 -2.815797e-02 1.934018e-01 -3.959264e-01 -2.824345e-01 -7.157043e-02 4.915783e-01 < Total dipole moment: 15 6.862653e-01 5.637647e-02 -2.497160e-02 6.890297e-01 1.744313e+00 1.432947e-01 -6.347150e-02 1.751339e+00 < Total dipole moment: 16 2.602377e-01 -3.398975e-02 5.634998e-03 2.625085e-01 6.614585e-01 -8.639333e-02 1.432274e-02 6.672303e-01 < Total dipole moment: 17 1.627794e-01 -3.599020e-03 4.384186e-03 1.628782e-01 4.137440e-01 -9.147797e-03 1.114349e-02 4.139951e-01 < Total dipole moment: 18 3.456819e-01 -1.102616e-02 -3.941168e-03 3.458802e-01 8.786361e-01 -2.802570e-02 -1.001745e-02 8.791400e-01 < Total dipole moment: 19 -1.059354e-02 1.711271e-02 5.116797e-03 2.076655e-02 -2.692611e-02 4.349618e-02 1.300560e-02 5.278332e-02 < Total dipole moment: 20 3.561519e-01 -4.009634e-02 1.759739e-03 3.584062e-01 9.052480e-01 -1.019148e-01 4.472812e-03 9.109778e-01 < Total dipole moment: 21 -1.295690e-02 -5.532260e-02 -4.632116e-03 5.700814e-02 -3.293316e-02 -1.406160e-01 -1.177367e-02 1.449003e-01 < Total dipole moment: 22 4.017229e-02 -8.080996e-03 -2.440718e-02 4.769513e-02 1.021078e-01 -2.053985e-02 -6.203687e-02 1.212290e-01 < Total dipole moment: 23 4.859863e-02 -5.254416e-02 -5.595179e-03 7.179152e-02 1.235254e-01 -1.335540e-01 -1.422153e-02 1.824759e-01 < Total dipole moment: 24 9.454666e-02 -1.118995e-02 -2.387492e-02 9.815446e-02 2.403137e-01 -2.844203e-02 -6.068401e-02 2.494838e-01 < Total dipole moment: 25 1.134034e-01 -3.406363e-02 -1.415159e-02 1.192515e-01 2.882428e-01 -8.658112e-02 -3.596977e-02 3.031072e-01 < Total dipole moment: 26 -2.956260e-01 -3.754121e-02 -1.782632e-02 2.985329e-01 -7.514066e-01 -9.542027e-02 -4.530999e-02 7.587950e-01 < Total dipole moment: 27 2.761315e-01 -4.181194e-02 -6.038780e-03 2.793445e-01 7.018565e-01 -1.062754e-01 -1.534905e-02 7.100230e-01 < Total dipole moment: 28 -1.713971e-01 -4.975732e-02 -1.227076e-02 1.788947e-01 -4.356480e-01 -1.264705e-01 -3.118918e-02 4.547051e-01 < Total dipole moment: 29 -2.025318e-01 1.128002e-03 -5.368651e-04 2.025357e-01 -5.147846e-01 2.867096e-03 -1.364575e-03 5.147944e-01 < Total dipole moment: 30 1.813718e-01 2.454492e-02 -5.865571e-03 1.831191e-01 4.610013e-01 6.238698e-02 -1.490880e-02 4.654424e-01 < Total dipole moment: 31 3.994686e-01 -1.058847e-02 -8.478028e-03 3.996989e-01 1.015348e+00 -2.691322e-02 -2.154900e-02 1.015933e+00 < Total dipole moment: 32 2.160322e-01 -3.700964e-02 -7.666102e-03 2.193135e-01 5.490993e-01 -9.406915e-02 -1.948529e-02 5.574394e-01 < Total dipole moment: 33 1.187035e-01 -4.514656e-02 7.329793e-04 1.270010e-01 3.017142e-01 -1.147511e-01 1.863048e-03 3.228045e-01 < Total dipole moment: 34 1.787829e-01 -2.593294e-03 -1.716683e-02 1.796240e-01 4.544210e-01 -6.591496e-03 -4.363375e-02 4.565587e-01 < Total dipole moment: 35 9.479750e-02 -1.502918e-02 -1.167815e-02 9.668930e-02 2.409512e-01 -3.820037e-02 -2.968291e-02 2.457597e-01 < Total dipole moment: 36 1.396545e-01 -3.911044e-02 -1.357114e-02 1.456612e-01 3.549664e-01 -9.940884e-02 -3.449441e-02 3.702339e-01 < Total dipole moment: 37 1.457538e-01 -3.556055e-02 -1.529870e-02 1.508071e-01 3.704694e-01 -9.038593e-02 -3.888541e-02 3.833135e-01 < Total dipole moment: 38 -4.468080e-01 -1.416356e-01 -3.517441e-02 4.700375e-01 -1.135673e+00 -3.600019e-01 -8.940446e-02 1.194717e+00 < Total dipole moment: 39 7.277068e-01 7.909159e-02 -2.974863e-02 7.325965e-01 1.849646e+00 2.010308e-01 -7.561349e-02 1.862075e+00 < Total dipole moment: 40 5.091599e-01 -9.041768e-02 1.678592e-02 5.173982e-01 1.294156e+00 -2.298189e-01 4.266557e-02 1.315095e+00 < Total dipole moment: 41 -2.030936e-01 3.831358e-02 1.263268e-02 2.070617e-01 -5.162126e-01 9.738343e-02 3.210907e-02 5.262984e-01 < Total dipole moment: 42 2.559767e-01 -2.982233e-02 -9.180824e-03 2.578716e-01 6.506281e-01 -7.580083e-02 -2.333533e-02 6.554443e-01 < Total dipole moment: 43 7.586388e-02 -7.392975e-02 -3.101559e-02 1.103762e-01 1.928268e-01 -1.879107e-01 -7.883379e-02 2.805483e-01 < Total dipole moment: 44 1.090084e-01 -7.562738e-02 -3.295390e-02 1.367051e-01 2.770717e-01 -1.922257e-01 -8.376049e-02 3.474698e-01 < Total dipole moment: 45 -3.067670e-01 -1.404350e-01 -5.099106e-02 3.412156e-01 -7.797241e-01 -3.569503e-01 -1.296064e-01 8.672836e-01 < Total dipole moment: 46 4.569392e-01 7.753133e-03 -4.596300e-02 4.593105e-01 1.161424e+00 1.970650e-02 -1.168263e-01 1.167451e+00 < Total dipole moment: 47 -1.035746e-01 -2.225149e-02 -4.518013e-03 1.060342e-01 -2.632605e-01 -5.655766e-02 -1.148365e-02 2.695120e-01 < Total dipole moment: 48 3.172147e-01 -1.008845e-01 -6.153801e-04 3.328712e-01 8.062796e-01 -2.564228e-01 -1.564140e-03 8.460744e-01 < Total dipole moment: 49 2.032719e-01 -6.454911e-02 -2.573057e-02 2.148212e-01 5.166658e-01 -1.640675e-01 -6.540060e-02 5.460210e-01 > Total dipole moment: 0 6.903681e+00 -1.583681e-01 8.569782e-04 6.905497e+00 1.754741e+01 -4.025317e-01 2.178222e-03 1.755203e+01 > Total dipole moment: 1 8.215257e+00 -1.851243e-01 9.482529e-03 8.217348e+00 2.088110e+01 -4.705392e-01 2.410219e-02 2.088642e+01 > Total dipole moment: 2 6.904887e+00 -1.583927e-01 8.649099e-04 6.906703e+00 1.755047e+01 -4.025942e-01 2.198382e-03 1.755509e+01 > Total dipole moment: 3 8.127281e+00 -1.737469e-01 6.236231e-03 8.129141e+00 2.065749e+01 -4.416207e-01 1.585092e-02 2.066222e+01 > Total dipole moment: 4 7.989887e+00 -1.828180e-01 7.617061e-03 7.991982e+00 2.030827e+01 -4.646772e-01 1.936064e-02 2.031360e+01 > Total dipole moment: 5 6.904441e+00 -1.583822e-01 8.611460e-04 6.906257e+00 1.754934e+01 -4.025675e-01 2.188815e-03 1.755396e+01 > Total dipole moment: 6 7.232825e+00 -1.755290e-01 1.620670e-03 7.234954e+00 1.838401e+01 -4.461502e-01 4.119333e-03 1.838942e+01 > Total dipole moment: 7 7.048515e+00 -1.618837e-01 1.749923e-03 7.050374e+00 1.791554e+01 -4.114674e-01 4.447860e-03 1.792027e+01 > Total dipole moment: 8 6.975307e+00 -1.591942e-01 9.656609e-04 6.977124e+00 1.772947e+01 -4.046313e-01 2.454466e-03 1.773408e+01 > Total dipole moment: 9 7.268995e+00 -2.755841e-01 -3.265692e-02 7.274291e+00 1.847595e+01 -7.004650e-01 -8.300564e-02 1.848941e+01 > Total dipole moment: 10 6.921416e+00 -1.605199e-01 7.698218e-04 6.923278e+00 1.759249e+01 -4.080010e-01 1.956692e-03 1.759722e+01 > Total dipole moment: 11 6.905583e+00 -1.593405e-01 8.423834e-04 6.907421e+00 1.755224e+01 -4.050034e-01 2.141126e-03 1.755692e+01 > Total dipole moment: 12 7.064123e+00 5.165461e-02 2.657857e-02 7.064362e+00 1.795521e+01 1.312930e-01 6.755600e-02 1.795582e+01 > Total dipole moment: 13 7.027237e+00 -3.307290e-01 -1.362263e-03 7.035016e+00 1.786146e+01 -8.406294e-01 -3.462528e-03 1.788123e+01 > Total dipole moment: 14 7.137633e+00 -2.118219e-01 1.053250e-02 7.140783e+00 1.814206e+01 -5.383977e-01 2.677094e-02 1.815006e+01 > Total dipole moment: 15 6.903735e+00 -1.583504e-01 8.605748e-04 6.905551e+00 1.754755e+01 -4.024866e-01 2.187363e-03 1.755216e+01 > Total dipole moment: 16 7.963307e+00 -1.915878e-01 1.007509e-04 7.965611e+00 2.024071e+01 -4.869677e-01 2.560832e-04 2.024657e+01 > Total dipole moment: 17 6.986456e+00 -1.407003e-01 6.482621e-03 6.987876e+00 1.775780e+01 -3.576245e-01 1.647718e-02 1.776141e+01 > Total dipole moment: 18 7.078664e+00 -1.507537e-01 4.124893e-03 7.080270e+00 1.799217e+01 -3.831778e-01 1.048443e-02 1.799626e+01 > Total dipole moment: 19 6.904002e+00 -1.584005e-01 8.494682e-04 6.905819e+00 1.754823e+01 -4.026141e-01 2.159133e-03 1.755285e+01 > Total dipole moment: 20 6.904004e+00 -1.583946e-01 8.468062e-04 6.905821e+00 1.754823e+01 -4.025990e-01 2.152367e-03 1.755285e+01 > Total dipole moment: 21 7.013286e+00 -5.103002e-01 -1.449593e-02 7.031841e+00 1.782600e+01 -1.297054e+00 -3.684497e-02 1.787316e+01 > Total dipole moment: 22 6.903783e+00 -1.583760e-01 8.546429e-04 6.905599e+00 1.754767e+01 -4.025516e-01 2.172286e-03 1.755229e+01 > Total dipole moment: 23 6.903776e+00 -1.583836e-01 8.567884e-04 6.905593e+00 1.754765e+01 -4.025711e-01 2.177739e-03 1.755227e+01 > Total dipole moment: 24 6.903792e+00 -1.583775e-01 8.572817e-04 6.905608e+00 1.754769e+01 -4.025556e-01 2.178993e-03 1.755231e+01 > Total dipole moment: 25 6.905563e+00 -1.552907e-01 1.145943e-03 6.907309e+00 1.755219e+01 -3.947096e-01 2.912698e-03 1.755663e+01 > Total dipole moment: 26 7.073886e+00 1.692814e-01 3.291835e-02 7.075988e+00 1.798003e+01 4.302705e-01 8.367011e-02 1.798537e+01 > Total dipole moment: 27 6.907551e+00 -1.585215e-01 8.017560e-04 6.909369e+00 1.755725e+01 -4.029215e-01 2.037861e-03 1.756187e+01 > Total dipole moment: 28 6.904600e+00 -1.585307e-01 8.317793e-04 6.906420e+00 1.754975e+01 -4.029448e-01 2.114173e-03 1.755437e+01 > Total dipole moment: 29 6.905376e+00 -1.587806e-01 7.388395e-04 6.907202e+00 1.755172e+01 -4.035802e-01 1.877943e-03 1.755636e+01 > Total dipole moment: 30 7.066348e+00 -2.136605e-01 -1.848578e-02 7.069602e+00 1.796087e+01 -5.430709e-01 -4.698618e-02 1.796914e+01 > Total dipole moment: 31 6.207801e+00 -1.520079e-01 -5.027170e-03 6.209664e+00 1.577866e+01 -3.863655e-01 -1.277779e-02 1.578339e+01 > Total dipole moment: 32 6.217682e+00 -1.475375e-01 -4.258050e-03 6.219433e+00 1.580377e+01 -3.750030e-01 -1.082289e-02 1.580823e+01 > Total dipole moment: 33 6.299650e+00 -2.573611e-01 -4.082600e-02 6.305037e+00 1.601212e+01 -6.541469e-01 -1.037694e-01 1.602581e+01 > Total dipole moment: 34 6.310897e+00 -2.526670e-01 -3.896885e-02 6.316073e+00 1.604070e+01 -6.422157e-01 -9.904895e-02 1.605386e+01 > Total dipole moment: 35 6.303399e+00 -3.720704e-01 -7.332558e-03 6.314375e+00 1.602165e+01 -9.457089e-01 -1.863751e-02 1.604954e+01 > Total dipole moment: 36 6.160930e+00 -4.754700e-01 -1.129513e-02 6.179260e+00 1.565952e+01 -1.208524e+00 -2.870937e-02 1.570612e+01 > Total dipole moment: 37 6.234563e+00 1.144217e-01 3.031750e-02 6.235687e+00 1.584668e+01 2.908311e-01 7.705942e-02 1.584954e+01 > Total dipole moment: 38 6.231373e+00 1.870358e-01 3.585076e-02 6.234283e+00 1.583857e+01 4.753978e-01 9.112357e-02 1.584597e+01 > Total dipole moment: 39 6.783235e+00 -1.505670e-01 -8.441393e-04 6.784906e+00 1.724127e+01 -3.827033e-01 -2.145589e-03 1.724551e+01 > Total dipole moment: 40 6.902010e+00 -1.682911e-01 5.700925e-05 6.904062e+00 1.754316e+01 -4.277533e-01 1.449031e-04 1.754838e+01 > Total dipole moment: 41 6.868849e+00 -1.606674e-01 -1.742763e-03 6.870728e+00 1.745888e+01 -4.083758e-01 -4.429663e-03 1.746365e+01 > Total dipole moment: 42 6.644530e+00 -1.361691e-01 -7.300892e-03 6.645930e+00 1.688872e+01 -3.461073e-01 -1.855702e-02 1.689227e+01 > Total dipole moment: 43 7.495341e+00 -1.692988e-01 3.043169e-03 7.497253e+00 1.905126e+01 -4.303147e-01 7.734964e-03 1.905612e+01 > Total dipole moment: 44 7.327501e+00 -1.681310e-01 1.647833e-03 7.329430e+00 1.862465e+01 -4.273465e-01 4.188376e-03 1.862956e+01 > Total dipole moment: 45 7.324907e+00 -1.558015e-01 -6.220173e-04 7.326563e+00 1.861806e+01 -3.960081e-01 -1.581011e-03 1.862227e+01 > Total dipole moment: 46 6.392639e+00 -1.572292e-01 -5.368428e-03 6.394575e+00 1.624847e+01 -3.996368e-01 -1.364519e-02 1.625339e+01 > Total dipole moment: 47 6.454709e+00 -2.594861e-01 -4.053048e-02 6.460050e+00 1.640624e+01 -6.595481e-01 -1.030182e-01 1.641981e+01 > Total dipole moment: 48 6.310243e+00 -4.958049e-01 -1.317201e-02 6.329705e+00 1.603904e+01 -1.260211e+00 -3.347992e-02 1.608851e+01 > Total dipole moment: 49 6.372593e+00 2.249212e-01 3.855824e-02 6.376678e+00 1.619752e+01 5.716928e-01 9.800528e-02 1.620790e+01 < Electronic dipole moment: 0 1.574438e-01 -1.565149e-02 4.941698e-03 1.582970e-01 4.001823e-01 -3.978213e-02 1.256054e-02 4.023509e-01 < Electronic dipole moment: 1 2.559490e-01 -7.537878e-03 1.670642e-02 2.566044e-01 6.505576e-01 -1.915938e-02 4.246350e-02 6.522235e-01 < Electronic dipole moment: 2 1.705890e-01 -1.828987e-02 5.060090e-03 1.716413e-01 4.335941e-01 -4.648822e-02 1.286147e-02 4.362688e-01 < Electronic dipole moment: 3 2.847299e-01 -8.045927e-03 1.486154e-02 2.852310e-01 7.237114e-01 -2.045071e-02 3.777426e-02 7.249851e-01 < Electronic dipole moment: 4 2.028362e-01 -1.837037e-02 3.381593e-03 2.036944e-01 5.155582e-01 -4.669283e-02 8.595154e-03 5.177396e-01 < Electronic dipole moment: 5 2.285643e-01 -3.123538e-02 -4.926569e-03 2.307413e-01 5.809525e-01 -7.939243e-02 -1.252209e-02 5.864860e-01 < Electronic dipole moment: 6 2.475192e-01 -2.951326e-02 -5.193061e-03 2.493266e-01 6.291311e-01 -7.501523e-02 -1.319945e-02 6.337251e-01 < Electronic dipole moment: 7 -1.469096e-01 -8.921996e-03 1.403388e-02 1.478478e-01 -3.734070e-01 -2.267746e-02 3.567057e-02 3.757917e-01 < Electronic dipole moment: 8 5.721016e-01 -3.946842e-03 1.996054e-02 5.724633e-01 1.454138e+00 -1.003187e-02 5.073464e-02 1.455057e+00 < Electronic dipole moment: 9 -8.862658e-02 -1.053134e-02 1.253359e-02 9.012586e-02 -2.252663e-01 -2.676799e-02 3.185722e-02 2.290771e-01 < Electronic dipole moment: 10 -9.094001e-03 1.134991e-02 1.433156e-02 2.041849e-02 -2.311465e-02 2.884860e-02 3.642719e-02 5.189864e-02 < Electronic dipole moment: 11 5.148490e-01 5.490995e-03 1.395886e-02 5.150674e-01 1.308616e+00 1.395672e-02 3.547990e-02 1.309171e+00 < Electronic dipole moment: 12 4.928178e-01 -6.620082e-03 1.585121e-02 4.931171e-01 1.252618e+00 -1.682657e-02 4.028975e-02 1.253379e+00 < Electronic dipole moment: 13 2.964135e-01 -4.231229e-02 1.520118e-02 2.998039e-01 7.534082e-01 -1.075471e-01 3.863755e-02 7.620257e-01 < Electronic dipole moment: 14 -1.280820e-01 -9.989935e-02 -1.406617e-02 1.630421e-01 -3.255521e-01 -2.539189e-01 -3.575264e-02 4.144119e-01 < Electronic dipole moment: 15 7.139526e-01 6.759536e-02 -1.087981e-02 7.172279e-01 1.814687e+00 1.718103e-01 -2.765371e-02 1.823012e+00 < Electronic dipole moment: 16 2.879251e-01 -2.277085e-02 1.972680e-02 2.894970e-01 7.318328e-01 -5.787773e-02 5.014052e-02 7.358282e-01 < Electronic dipole moment: 17 1.904667e-01 7.619879e-03 1.847598e-02 1.915124e-01 4.841182e-01 1.936780e-02 4.696128e-02 4.867761e-01 < Electronic dipole moment: 18 3.733693e-01 1.927433e-04 1.015063e-02 3.735073e-01 9.490103e-01 4.899048e-04 2.580033e-02 9.493611e-01 < Electronic dipole moment: 19 1.709382e-02 2.833161e-02 1.920860e-02 3.826028e-02 4.344818e-02 7.201178e-02 4.882339e-02 9.724795e-02 < Electronic dipole moment: 20 3.838393e-01 -2.887745e-02 1.585154e-02 3.852502e-01 9.756223e-01 -7.339916e-02 4.029060e-02 9.792087e-01 < Electronic dipole moment: 21 1.473047e-02 -4.410370e-02 9.459682e-03 4.745112e-02 3.744112e-02 -1.121004e-01 2.404412e-02 1.206087e-01 < Electronic dipole moment: 22 6.785965e-02 3.137903e-03 -1.031538e-02 6.871089e-02 1.724821e-01 7.975754e-03 -2.621909e-02 1.746457e-01 < Electronic dipole moment: 23 7.628600e-02 -4.132527e-02 8.496619e-03 8.717525e-02 1.938997e-01 -1.050384e-01 2.159626e-02 2.215774e-01 < Electronic dipole moment: 24 1.222340e-01 2.894396e-05 -9.783125e-03 1.226249e-01 3.106880e-01 7.356821e-05 -2.486623e-02 3.116815e-01 < Electronic dipole moment: 25 1.410908e-01 -2.284473e-02 -5.979495e-05 1.429283e-01 3.586170e-01 -5.806552e-02 -1.519836e-04 3.632875e-01 < Electronic dipole moment: 26 -2.679387e-01 -2.632232e-02 -3.734522e-03 2.692544e-01 -6.810323e-01 -6.690466e-02 -9.492209e-03 6.843766e-01 < Electronic dipole moment: 27 3.038189e-01 -3.059304e-02 8.053018e-03 3.054615e-01 7.722308e-01 -7.775977e-02 2.046873e-02 7.764058e-01 < Electronic dipole moment: 28 -1.437097e-01 -3.853842e-02 1.821034e-03 1.487985e-01 -3.652737e-01 -9.795491e-02 4.628609e-03 3.782082e-01 < Electronic dipole moment: 29 -1.748444e-01 1.234690e-02 1.355493e-02 1.758032e-01 -4.444104e-01 3.138270e-02 3.445321e-02 4.468472e-01 < Electronic dipole moment: 30 2.090592e-01 3.576382e-02 8.226227e-03 2.122557e-01 5.313756e-01 9.090258e-02 2.090899e-02 5.395002e-01 < Electronic dipole moment: 31 4.271560e-01 6.304255e-04 5.613770e-03 4.271933e-01 1.085722e+00 1.602382e-03 1.426878e-02 1.085817e+00 < Electronic dipole moment: 32 2.437196e-01 -2.579074e-02 6.425696e-03 2.451646e-01 6.194735e-01 -6.555354e-02 1.633249e-02 6.231464e-01 < Electronic dipole moment: 33 1.463908e-01 -3.392766e-02 1.482478e-02 1.510004e-01 3.720884e-01 -8.623552e-02 3.768083e-02 3.838049e-01 < Electronic dipole moment: 34 2.064703e-01 8.625605e-03 -3.075036e-03 2.066733e-01 5.247953e-01 2.192411e-02 -7.815963e-03 5.253112e-01 < Electronic dipole moment: 35 1.224849e-01 -3.810280e-03 2.413645e-03 1.225679e-01 3.113255e-01 -9.684768e-03 6.134876e-03 3.115365e-01 < Electronic dipole moment: 36 1.673419e-01 -2.789154e-02 5.206559e-04 1.696512e-01 4.253407e-01 -7.089324e-02 1.323375e-03 4.312103e-01 < Electronic dipole moment: 37 1.734412e-01 -2.434166e-02 -1.206898e-03 1.751452e-01 4.408437e-01 -6.187033e-02 -3.067629e-03 4.451747e-01 < Electronic dipole moment: 38 -4.191206e-01 -1.304167e-01 -2.108262e-02 4.394487e-01 -1.065299e+00 -3.314863e-01 -5.358667e-02 1.116967e+00 < Electronic dipole moment: 39 7.553941e-01 9.031049e-02 -1.565683e-02 7.609346e-01 1.920021e+00 2.295464e-01 -3.979571e-02 1.934103e+00 < Electronic dipole moment: 40 5.368472e-01 -7.919878e-02 3.087772e-02 5.435355e-01 1.364530e+00 -2.013033e-01 7.848335e-02 1.381530e+00 < Electronic dipole moment: 41 -1.754063e-01 4.953248e-02 2.672448e-02 1.842146e-01 -4.458383e-01 1.258990e-01 6.792685e-02 4.682269e-01 < Electronic dipole moment: 42 2.836641e-01 -1.860344e-02 4.910974e-03 2.843159e-01 7.210024e-01 -4.728523e-02 1.248245e-02 7.226591e-01 < Electronic dipole moment: 43 1.035512e-01 -6.271085e-02 -1.692380e-02 1.222372e-01 2.632011e-01 -1.593951e-01 -4.301601e-02 3.106960e-01 < Electronic dipole moment: 44 1.366957e-01 -6.440848e-02 -1.886211e-02 1.522825e-01 3.474460e-01 -1.637101e-01 -4.794270e-02 3.870635e-01 < Electronic dipole moment: 45 -2.790796e-01 -1.292161e-01 -3.689927e-02 3.097480e-01 -7.093498e-01 -3.284347e-01 -9.378860e-02 7.873009e-01 < Electronic dipole moment: 46 4.846266e-01 1.897203e-02 -3.187121e-02 4.860439e-01 1.231798e+00 4.822210e-02 -8.100854e-02 1.235401e+00 < Electronic dipole moment: 47 -7.588726e-02 -1.103259e-02 9.573785e-03 7.728034e-02 -1.928862e-01 -2.804206e-02 2.433414e-02 1.964271e-01 < Electronic dipole moment: 48 3.449021e-01 -8.966557e-02 1.347642e-02 3.566216e-01 8.766539e-01 -2.279072e-01 3.425364e-02 9.064420e-01 < Electronic dipole moment: 49 2.309593e-01 -5.333021e-02 -1.163877e-02 2.373221e-01 5.870401e-01 -1.355519e-01 -2.958281e-02 6.032127e-01 > Electronic dipole moment: 0 6.931643e+00 -1.472639e-01 1.492651e-02 6.933223e+00 1.761848e+01 -3.743076e-01 3.793942e-02 1.762250e+01 > Electronic dipole moment: 1 8.243219e+00 -1.740201e-01 2.355206e-02 8.245089e+00 2.095218e+01 -4.423152e-01 5.986339e-02 2.095693e+01 > Electronic dipole moment: 2 6.932849e+00 -1.472885e-01 1.493444e-02 6.934429e+00 1.762155e+01 -3.743702e-01 3.795958e-02 1.762556e+01 > Electronic dipole moment: 3 8.155243e+00 -1.626427e-01 2.030577e-02 8.156890e+00 2.072856e+01 -4.133967e-01 5.161212e-02 2.073275e+01 > Electronic dipole moment: 4 8.017849e+00 -1.717139e-01 2.168659e-02 8.019717e+00 2.037934e+01 -4.364532e-01 5.512184e-02 2.038409e+01 > Electronic dipole moment: 5 6.932403e+00 -1.472780e-01 1.493068e-02 6.933983e+00 1.762041e+01 -3.743434e-01 3.795001e-02 1.762443e+01 > Electronic dipole moment: 6 7.260787e+00 -1.644248e-01 1.569020e-02 7.262665e+00 1.845508e+01 -4.179262e-01 3.988053e-02 1.845986e+01 > Electronic dipole moment: 7 7.076477e+00 -1.507795e-01 1.581946e-02 7.078101e+00 1.798662e+01 -3.832433e-01 4.020906e-02 1.799074e+01 > Electronic dipole moment: 8 7.003269e+00 -1.480900e-01 1.503519e-02 7.004851e+00 1.780054e+01 -3.764073e-01 3.821566e-02 1.780456e+01 > Electronic dipole moment: 9 7.296957e+00 -2.644799e-01 -1.858739e-02 7.301773e+00 1.854702e+01 -6.722409e-01 -4.724444e-02 1.855926e+01 > Electronic dipole moment: 10 6.949379e+00 -1.494157e-01 1.483936e-02 6.951000e+00 1.766356e+01 -3.797770e-01 3.771789e-02 1.766768e+01 > Electronic dipole moment: 11 6.933545e+00 -1.482364e-01 1.491192e-02 6.935145e+00 1.762332e+01 -3.767793e-01 3.790232e-02 1.762739e+01 > Electronic dipole moment: 12 7.092085e+00 6.275880e-02 4.064811e-02 7.092479e+00 1.802629e+01 1.595170e-01 1.033172e-01 1.802729e+01 > Electronic dipole moment: 13 7.055199e+00 -3.196248e-01 1.270727e-02 7.062447e+00 1.793253e+01 -8.124053e-01 3.229867e-02 1.795095e+01 > Electronic dipole moment: 14 7.165595e+00 -2.007177e-01 2.460203e-02 7.168447e+00 1.821313e+01 -5.101737e-01 6.253214e-02 1.822038e+01 > Electronic dipole moment: 15 6.931697e+00 -1.472462e-01 1.493011e-02 6.933277e+00 1.761862e+01 -3.742626e-01 3.794856e-02 1.762264e+01 > Electronic dipole moment: 16 7.991269e+00 -1.804836e-01 1.417028e-02 7.993319e+00 2.031178e+01 -4.587437e-01 3.601728e-02 2.031700e+01 > Electronic dipole moment: 17 7.014418e+00 -1.295961e-01 2.055216e-02 7.015645e+00 1.782888e+01 -3.294005e-01 5.223838e-02 1.783200e+01 > Electronic dipole moment: 18 7.106626e+00 -1.396495e-01 1.819443e-02 7.108021e+00 1.806325e+01 -3.549538e-01 4.624563e-02 1.806679e+01 > Electronic dipole moment: 19 6.931965e+00 -1.472964e-01 1.491900e-02 6.933545e+00 1.761930e+01 -3.743901e-01 3.792033e-02 1.762332e+01 > Electronic dipole moment: 20 6.931966e+00 -1.472904e-01 1.491634e-02 6.933547e+00 1.761930e+01 -3.743749e-01 3.791356e-02 1.762332e+01 > Electronic dipole moment: 21 7.041248e+00 -4.991960e-01 -4.263912e-04 7.058921e+00 1.789707e+01 -1.268830e+00 -1.083779e-03 1.794199e+01 > Electronic dipole moment: 22 6.931745e+00 -1.472718e-01 1.492418e-02 6.933325e+00 1.761874e+01 -3.743276e-01 3.793348e-02 1.762276e+01 > Electronic dipole moment: 23 6.931738e+00 -1.472794e-01 1.492632e-02 6.933319e+00 1.761872e+01 -3.743470e-01 3.793893e-02 1.762274e+01 > Electronic dipole moment: 24 6.931754e+00 -1.472734e-01 1.492682e-02 6.933334e+00 1.761876e+01 -3.743316e-01 3.794019e-02 1.762278e+01 > Electronic dipole moment: 25 6.933525e+00 -1.441865e-01 1.521548e-02 6.935040e+00 1.762327e+01 -3.664855e-01 3.867389e-02 1.762712e+01 > Electronic dipole moment: 26 7.101848e+00 1.803856e-01 4.698788e-02 7.104294e+00 1.805110e+01 4.584946e-01 1.194313e-01 1.805732e+01 > Electronic dipole moment: 27 6.935513e+00 -1.474173e-01 1.487129e-02 6.937095e+00 1.762832e+01 -3.746975e-01 3.779906e-02 1.763234e+01 > Electronic dipole moment: 28 6.932562e+00 -1.474265e-01 1.490131e-02 6.934145e+00 1.762082e+01 -3.747208e-01 3.787537e-02 1.762484e+01 > Electronic dipole moment: 29 6.933338e+00 -1.476764e-01 1.480837e-02 6.934927e+00 1.762279e+01 -3.753562e-01 3.763914e-02 1.762683e+01 > Electronic dipole moment: 30 7.094310e+00 -2.025563e-01 -4.416246e-03 7.097203e+00 1.803194e+01 -5.148469e-01 -1.122498e-02 1.803929e+01 > Electronic dipole moment: 31 6.235763e+00 -1.409037e-01 9.042364e-03 6.237361e+00 1.584973e+01 -3.581415e-01 2.298340e-02 1.585379e+01 > Electronic dipole moment: 32 6.245644e+00 -1.364333e-01 9.811484e-03 6.247142e+00 1.587485e+01 -3.467790e-01 2.493831e-02 1.587865e+01 > Electronic dipole moment: 33 6.327612e+00 -2.462569e-01 -2.675647e-02 6.332459e+00 1.608319e+01 -6.259228e-01 -6.800817e-02 1.609551e+01 > Electronic dipole moment: 34 6.338859e+00 -2.415629e-01 -2.489931e-02 6.343509e+00 1.611178e+01 -6.139916e-01 -6.328775e-02 1.612359e+01 > Electronic dipole moment: 35 6.331361e+00 -3.609662e-01 6.736976e-03 6.341647e+00 1.609272e+01 -9.174848e-01 1.712369e-02 1.611886e+01 > Electronic dipole moment: 36 6.188892e+00 -4.643658e-01 2.774400e-03 6.206289e+00 1.573060e+01 -1.180300e+00 7.051823e-03 1.577482e+01 > Electronic dipole moment: 37 6.262525e+00 1.255259e-01 4.438704e-02 6.263941e+00 1.591776e+01 3.190551e-01 1.128206e-01 1.592135e+01 > Electronic dipole moment: 38 6.259335e+00 1.981400e-01 4.992030e-02 6.262670e+00 1.590965e+01 5.036218e-01 1.268848e-01 1.591812e+01 > Electronic dipole moment: 39 6.811197e+00 -1.394628e-01 1.322539e-02 6.812638e+00 1.731234e+01 -3.544793e-01 3.361561e-02 1.731600e+01 > Electronic dipole moment: 40 6.929972e+00 -1.571869e-01 1.412654e-02 6.931769e+00 1.761424e+01 -3.995293e-01 3.590610e-02 1.761880e+01 > Electronic dipole moment: 41 6.896811e+00 -1.495632e-01 1.232677e-02 6.898443e+00 1.752995e+01 -3.801518e-01 3.133153e-02 1.753410e+01 > Electronic dipole moment: 42 6.672492e+00 -1.250649e-01 6.768642e-03 6.673668e+00 1.695979e+01 -3.178833e-01 1.720418e-02 1.696278e+01 > Electronic dipole moment: 43 7.523303e+00 -1.581946e-01 1.711270e-02 7.524985e+00 1.912233e+01 -4.020906e-01 4.349616e-02 1.912661e+01 > Electronic dipole moment: 44 7.355463e+00 -1.570268e-01 1.571737e-02 7.357156e+00 1.869573e+01 -3.991225e-01 3.994957e-02 1.870003e+01 > Electronic dipole moment: 45 7.352869e+00 -1.446974e-01 1.344752e-02 7.354305e+00 1.868913e+01 -3.677841e-01 3.418018e-02 1.869278e+01 > Electronic dipole moment: 46 6.420601e+00 -1.461250e-01 8.701106e-03 6.422270e+00 1.631954e+01 -3.714127e-01 2.211601e-02 1.632378e+01 > Electronic dipole moment: 47 6.482671e+00 -2.483819e-01 -2.646095e-02 6.487482e+00 1.647731e+01 -6.313240e-01 -6.725703e-02 1.648954e+01 > Electronic dipole moment: 48 6.338205e+00 -4.847007e-01 8.975221e-04 6.356712e+00 1.611011e+01 -1.231987e+00 2.281274e-03 1.615715e+01 > Electronic dipole moment: 49 6.400555e+00 2.360254e-01 5.262777e-02 6.405122e+00 1.626859e+01 5.999169e-01 1.337665e-01 1.628020e+01 < Transition dipole moment: 0 -> 1 1.814050e-02 2.211432e-02 6.018700e-01 6.025493e-01 4.610855e-02 5.620901e-02 1.529801e+00 1.531528e+00 < Transition dipole moment: 0 -> 2 7.621749e-02 6.020588e-01 -1.900147e-02 6.071614e-01 1.937256e-01 1.530281e+00 -4.829693e-02 1.543251e+00 < Transition dipole moment: 0 -> 3 -4.754356e-03 -9.743258e-03 1.787192e-03 1.098768e-02 -1.208437e-02 -2.476490e-02 4.542590e-03 2.792789e-02 < Transition dipole moment: 0 -> 4 -1.375375e-03 3.717170e-02 -9.524932e-03 3.839729e-02 -3.495855e-03 9.448107e-02 -2.420997e-02 9.759619e-02 < Transition dipole moment: 0 -> 5 7.523430e-01 -6.432726e-02 -6.710179e-03 7.551178e-01 1.912265e+00 -1.635036e-01 -1.705558e-02 1.919318e+00 < Transition dipole moment: 0 -> 6 7.846475e-02 5.886341e-03 8.835667e-03 7.917976e-02 1.994375e-01 1.496159e-02 2.245803e-02 2.012549e-01 < Transition dipole moment: 0 -> 7 -1.423352e-03 -1.828382e-02 3.347845e-02 3.817238e-02 -3.617801e-03 -4.647284e-02 8.509376e-02 9.702454e-02 < Transition dipole moment: 0 -> 8 -1.209488e-03 -2.895553e-03 1.339332e-03 3.411876e-03 -3.074211e-03 -7.359763e-03 3.404243e-03 8.672125e-03 < Transition dipole moment: 0 -> 9 5.778631e-02 1.544387e-01 8.924794e-03 1.651369e-01 1.468782e-01 3.925440e-01 2.268457e-02 4.197363e-01 < Transition dipole moment: 0 -> 10 -3.622976e-02 -4.508635e-02 -1.154534e-01 1.291312e-01 -9.208687e-02 -1.145981e-01 -2.934533e-01 3.282188e-01 < Transition dipole moment: 0 -> 11 1.217076e-01 5.937013e-01 -5.995826e-02 6.090065e-01 3.093500e-01 1.509038e+00 -1.523987e-01 1.547941e+00 < Transition dipole moment: 0 -> 12 -1.171814e-02 -7.587357e-02 -7.324423e-01 7.364549e-01 -2.978453e-02 -1.928514e-01 -1.861683e+00 1.871882e+00 < Transition dipole moment: 0 -> 13 -6.647005e-01 -5.327113e-02 -3.097616e-02 6.675508e-01 -1.689500e+00 -1.354017e-01 -7.873357e-02 1.696745e+00 < Transition dipole moment: 0 -> 14 2.922893e-01 1.188175e-02 -4.649454e-02 2.962025e-01 7.429253e-01 3.020040e-02 -1.181774e-01 7.528718e-01 < Transition dipole moment: 0 -> 15 3.533526e-02 1.741501e-02 2.361113e-02 4.592764e-02 8.981329e-02 4.426455e-02 6.001351e-02 1.167364e-01 < Transition dipole moment: 0 -> 16 -6.116172e-02 3.400118e-02 -9.517405e-03 7.062165e-02 -1.554576e-01 8.642239e-02 -2.419084e-02 1.795024e-01 < Transition dipole moment: 0 -> 17 1.957249e-01 -1.130866e-02 3.421416e-03 1.960812e-01 4.974832e-01 -2.874375e-02 8.696374e-03 4.983887e-01 < Transition dipole moment: 0 -> 18 4.999791e-02 -4.399077e-02 -8.872240e-01 8.897198e-01 1.270820e-01 -1.118134e-01 -2.255099e+00 2.261443e+00 < Transition dipole moment: 0 -> 19 1.371723e-01 1.079236e-02 -4.391260e-02 1.444334e-01 3.486572e-01 2.743144e-02 -1.116147e-01 3.671133e-01 < Transition dipole moment: 0 -> 20 1.830260e-01 -9.593072e-01 6.575080e-02 9.788218e-01 4.652059e-01 -2.438316e+00 1.671219e-01 2.487917e+00 < Transition dipole moment: 0 -> 21 -1.222343e-02 8.170106e-03 4.655110e-03 1.542183e-02 -3.106886e-02 2.076634e-02 1.183211e-02 3.919840e-02 < Transition dipole moment: 0 -> 22 -3.554929e-02 7.065377e-04 7.567383e-03 3.635267e-02 -9.035731e-02 1.795840e-03 1.923437e-02 9.239930e-02 < Transition dipole moment: 0 -> 23 5.449548e-03 -5.841266e-02 8.632316e-01 8.652228e-01 1.385137e-02 -1.484702e-01 2.194116e+00 2.199177e+00 < Transition dipole moment: 0 -> 24 4.269056e-02 8.151044e-01 9.212950e-02 8.214046e-01 1.085086e-01 2.071789e+00 2.341699e-01 2.087803e+00 < Transition dipole moment: 0 -> 25 8.054323e-01 2.012494e-01 3.030214e-03 8.301997e-01 2.047205e+00 5.115250e-01 7.702038e-03 2.110158e+00 < Transition dipole moment: 0 -> 26 -1.939686e-02 7.013960e-02 -1.368610e-01 1.550056e-01 -4.930190e-02 1.782771e-01 -3.478662e-01 3.939851e-01 < Transition dipole moment: 0 -> 27 2.262504e-02 -8.765246e-02 1.334843e-01 1.612852e-01 5.750713e-02 -2.227904e-01 3.392834e-01 4.099461e-01 < Transition dipole moment: 0 -> 28 -9.324696e-02 3.072096e-01 4.080266e-01 5.191902e-01 -2.370102e-01 7.808491e-01 1.037100e+00 1.319650e+00 < Transition dipole moment: 0 -> 29 2.134993e-02 -7.786983e-02 6.861420e-01 6.908765e-01 5.426613e-02 -1.979254e-01 1.743999e+00 1.756033e+00 < Transition dipole moment: 0 -> 30 1.676284e-01 -7.771726e-01 8.145870e-02 7.992071e-01 4.260689e-01 -1.975376e+00 2.070474e-01 2.031382e+00 < Transition dipole moment: 0 -> 31 -8.925838e-03 -4.518775e-02 -2.195806e-01 2.243597e-01 -2.268722e-02 -1.148558e-01 -5.581184e-01 5.702655e-01 < Transition dipole moment: 0 -> 32 7.487273e-02 -1.872042e-02 -1.162027e-02 7.804748e-02 1.903075e-01 -4.758257e-02 -2.953578e-02 1.983770e-01 < Transition dipole moment: 0 -> 33 -5.769607e-03 3.317834e-03 2.192237e-03 7.007303e-03 -1.466488e-02 8.433094e-03 5.572112e-03 1.781079e-02 < Transition dipole moment: 0 -> 34 -8.755471e-04 2.408805e-03 2.286137e-03 3.434435e-03 -2.225419e-03 6.122572e-03 5.810783e-03 8.729466e-03 < Transition dipole moment: 0 -> 35 9.974883e-01 -1.818718e-02 -4.626334e-03 9.976649e-01 2.535363e+00 -4.622721e-02 -1.175897e-02 2.535812e+00 < Transition dipole moment: 0 -> 36 -8.521782e-03 -5.881805e-03 -3.484539e-03 1.092513e-02 -2.166021e-02 -1.495006e-02 -8.856817e-03 2.776891e-02 < Transition dipole moment: 0 -> 37 1.723486e-01 3.053574e-02 7.025079e-03 1.751737e-01 4.380664e-01 7.761412e-02 1.785597e-02 4.452471e-01 < Transition dipole moment: 0 -> 38 -1.364406e-02 2.122092e-02 2.278889e-01 2.292811e-01 -3.467975e-02 5.393820e-02 5.792359e-01 5.827746e-01 < Transition dipole moment: 0 -> 39 6.472150e-03 1.608501e-02 -2.077837e-01 2.085058e-01 1.645057e-02 4.088403e-02 -5.281335e-01 5.299690e-01 < Transition dipole moment: 0 -> 40 1.134856e-02 -5.709786e-02 -2.722275e-02 6.426534e-02 2.884517e-02 -1.451283e-01 -6.919335e-02 1.633462e-01 < Transition dipole moment: 0 -> 41 -3.801337e-02 3.285730e-01 -1.420824e-02 3.310696e-01 -9.662038e-02 8.351494e-01 -3.611376e-02 8.414953e-01 < Transition dipole moment: 0 -> 42 6.198602e-02 5.629137e-03 3.521581e-03 6.234064e-02 1.575528e-01 1.430784e-02 8.950967e-03 1.584541e-01 < Transition dipole moment: 0 -> 43 7.483410e-01 4.838337e-03 3.686991e-03 7.483657e-01 1.902094e+00 1.229783e-02 9.371399e-03 1.902156e+00 < Transition dipole moment: 0 -> 44 5.914950e-02 3.722374e-03 1.107706e-03 5.927686e-02 1.503431e-01 9.461333e-03 2.815509e-03 1.506668e-01 < Transition dipole moment: 0 -> 45 8.873084e-03 -2.167754e-03 -1.516950e-02 1.770719e-02 2.255313e-02 -5.509883e-03 -3.855702e-02 4.500719e-02 < Transition dipole moment: 0 -> 46 7.641547e-03 -1.582591e-03 -6.048087e-02 6.098224e-02 1.942288e-02 -4.022545e-03 -1.537271e-01 1.550014e-01 < Transition dipole moment: 0 -> 47 3.834632e-03 7.106334e-03 2.064689e-02 2.216976e-02 9.746664e-03 1.806250e-02 5.247916e-02 5.634992e-02 < Transition dipole moment: 0 -> 48 1.938187e-02 -6.057373e-02 7.792808e-04 6.360378e-02 4.926380e-02 -1.539631e-01 1.980735e-03 1.616647e-01 < Transition dipole moment: 0 -> 49 9.902882e-02 9.995041e-03 3.083132e-03 9.957969e-02 2.517062e-01 2.540487e-02 7.836542e-03 2.531064e-01 > Transition dipole moment: 0 -> 1 -1.077070e-03 3.812321e-04 7.032135e-03 7.124349e-03 -2.737638e-03 9.689955e-04 1.787391e-02 1.810829e-02 > Transition dipole moment: 0 -> 2 2.469779e-06 1.028338e-05 2.125946e-04 2.128575e-04 6.277553e-06 2.613776e-05 5.403616e-04 5.410298e-04 > Transition dipole moment: 0 -> 3 -3.053177e-02 -4.694410e-03 6.152195e-03 3.149724e-02 -7.760403e-02 -1.193200e-02 1.563732e-02 8.005801e-02 > Transition dipole moment: 0 -> 4 -1.356662e-01 4.641565e-03 1.915567e-03 1.357591e-01 -3.448292e-01 1.179768e-02 4.868886e-03 3.450653e-01 > Transition dipole moment: 0 -> 5 -2.162948e-03 1.948434e-04 2.865492e-04 2.190529e-03 -5.497666e-03 4.952427e-04 7.283355e-04 5.567770e-03 > Transition dipole moment: 0 -> 6 -7.765530e-03 -1.254082e-02 -1.692010e-01 1.698428e-01 -1.973801e-02 -3.187560e-02 -4.300662e-01 4.316973e-01 > Transition dipole moment: 0 -> 7 -4.737460e-02 8.852719e-03 -4.146623e-03 4.837270e-02 -1.204142e-01 2.250137e-02 -1.053967e-02 1.229512e-01 > Transition dipole moment: 0 -> 8 1.511795e-04 2.629413e-03 8.255587e-03 8.665529e-03 3.842601e-04 6.683303e-03 2.098361e-02 2.202558e-02 > Transition dipole moment: 0 -> 9 -1.128908e-02 2.313150e-02 4.643135e-01 4.650264e-01 -2.869398e-02 5.879442e-02 1.180168e+00 1.181980e+00 > Transition dipole moment: 0 -> 10 2.864274e-03 2.099805e-02 2.550754e-02 3.316258e-02 7.280260e-03 5.337172e-02 6.483371e-02 8.429088e-02 > Transition dipole moment: 0 -> 11 1.214073e-02 1.374935e-02 6.006894e-04 1.835219e-02 3.085867e-02 3.494736e-02 1.526800e-03 4.664661e-02 > Transition dipole moment: 0 -> 12 -4.236499e-03 -4.921397e-02 1.572701e-01 1.648449e-01 -1.076811e-02 -1.250894e-01 3.997408e-01 4.189941e-01 > Transition dipole moment: 0 -> 13 6.501234e-02 1.889261e-01 1.030123e-01 2.247915e-01 1.652449e-01 4.802025e-01 2.618312e-01 5.713632e-01 > Transition dipole moment: 0 -> 14 -7.322160e-03 -1.536382e-01 3.469437e-01 3.795105e-01 -1.861108e-02 -3.905094e-01 8.818431e-01 9.646197e-01 > Transition dipole moment: 0 -> 15 6.675984e-04 -1.914657e-03 -3.827996e-04 2.063524e-03 1.696866e-03 -4.866573e-03 -9.729797e-04 5.244957e-03 > Transition dipole moment: 0 -> 16 7.112541e-04 -1.558998e-03 8.271022e-02 8.272797e-02 1.807828e-03 -3.962579e-03 2.102285e-01 2.102736e-01 > Transition dipole moment: 0 -> 17 9.488017e-02 -6.560346e-03 -1.164968e-03 9.511384e-02 2.411614e-01 -1.667474e-02 -2.961053e-03 2.417553e-01 > Transition dipole moment: 0 -> 18 5.539025e-01 -1.623526e-02 1.292289e-04 5.541404e-01 1.407880e+00 -4.126593e-02 3.284672e-04 1.408485e+00 > Transition dipole moment: 0 -> 19 -4.396134e-04 -1.420893e-03 4.403838e-03 4.648224e-03 -1.117386e-03 -3.611551e-03 1.119344e-02 1.181461e-02 > Transition dipole moment: 0 -> 20 -4.614888e-03 4.907799e-03 1.044537e-03 6.817239e-03 -1.172988e-02 1.247438e-02 2.654948e-03 1.732770e-02 > Transition dipole moment: 0 -> 21 -5.476240e-03 1.616061e-02 1.754332e-01 1.762611e-01 -1.391922e-02 4.107619e-02 4.459069e-01 4.480111e-01 > Transition dipole moment: 0 -> 22 -1.909874e-03 1.836492e-03 -2.088732e-04 2.657809e-03 -4.854417e-03 4.667899e-03 -5.309028e-04 6.755479e-03 > Transition dipole moment: 0 -> 23 2.904065e-04 -4.558609e-04 1.278966e-03 1.388488e-03 7.381399e-04 -1.158683e-03 3.250808e-03 3.529185e-03 > Transition dipole moment: 0 -> 24 -8.779237e-04 2.337690e-03 2.481857e-03 3.520676e-03 -2.231460e-03 5.941815e-03 6.308253e-03 8.948667e-03 > Transition dipole moment: 0 -> 25 -3.453144e-03 2.019750e-02 -3.382600e-03 2.076789e-02 -8.777018e-03 5.133694e-02 -8.597714e-03 5.278672e-02 > Transition dipole moment: 0 -> 26 -5.432627e-03 1.916400e-01 -1.466693e-02 1.922772e-01 -1.380836e-02 4.871004e-01 -3.727962e-02 4.887200e-01 > Transition dipole moment: 0 -> 27 6.975410e-02 -5.156487e-03 6.922851e-05 6.994447e-02 1.772973e-01 -1.310649e-02 1.759614e-04 1.777811e-01 > Transition dipole moment: 0 -> 28 -9.354153e-04 -2.614441e-05 3.529019e-03 3.650981e-03 -2.377589e-03 -6.645247e-05 8.969874e-03 9.279870e-03 > Transition dipole moment: 0 -> 29 1.070638e-03 6.663606e-04 3.526050e-03 3.744774e-03 2.721290e-03 1.693720e-03 8.962328e-03 9.518268e-03 > Transition dipole moment: 0 -> 30 4.424993e-02 -1.517736e-02 5.099231e-03 4.705753e-02 1.124721e-01 -3.857702e-02 1.296095e-02 1.196083e-01 > Transition dipole moment: 0 -> 31 -9.229369e-04 6.762046e-03 -2.454282e-02 2.547404e-02 -2.345872e-03 1.718741e-02 -6.238163e-02 6.474857e-02 > Transition dipole moment: 0 -> 32 -1.771487e-02 -2.365960e-02 -7.223570e-03 3.042652e-02 -4.502671e-02 -6.013673e-02 -1.836049e-02 7.733653e-02 > Transition dipole moment: 0 -> 33 1.170774e-03 -1.126516e-02 5.435789e-02 5.552526e-02 2.975811e-03 -2.863319e-02 1.381640e-01 1.411312e-01 > Transition dipole moment: 0 -> 34 2.255524e-02 5.005325e-02 1.506652e-02 5.693037e-02 5.732972e-02 1.272227e-01 3.829528e-02 1.447026e-01 > Transition dipole moment: 0 -> 35 6.242468e-02 1.087139e-02 -8.223167e-03 6.389560e-02 1.586677e-01 2.763232e-02 -2.090121e-02 1.624065e-01 > Transition dipole moment: 0 -> 36 9.697395e-03 -1.087432e-02 3.263823e-02 3.574275e-02 2.464832e-02 -2.763977e-02 8.295812e-02 9.084903e-02 > Transition dipole moment: 0 -> 37 -2.566501e-02 3.764235e-02 2.141093e-02 5.033952e-02 -6.523396e-02 9.567734e-02 5.442116e-02 1.279503e-01 > Transition dipole moment: 0 -> 38 1.969527e-02 -3.140030e-02 1.567191e-02 4.024291e-02 5.006040e-02 -7.981163e-02 3.983403e-02 1.022873e-01 > Transition dipole moment: 0 -> 39 9.648616e-02 -2.787609e-03 3.309712e-03 9.658315e-02 2.452434e-01 -7.085398e-03 8.412450e-03 2.454899e-01 > Transition dipole moment: 0 -> 40 -2.107345e-02 2.852702e-03 2.175116e-02 3.041942e-02 -5.356337e-02 7.250846e-03 5.528594e-02 7.731846e-02 > Transition dipole moment: 0 -> 41 7.952223e-02 -2.061286e-02 -2.621619e-03 8.219214e-02 2.021254e-01 -5.239267e-02 -6.663493e-03 2.089116e-01 > Transition dipole moment: 0 -> 42 2.201735e-01 -1.869439e-02 -2.076192e-03 2.209755e-01 5.596254e-01 -4.751641e-02 -5.277154e-03 5.616638e-01 > Transition dipole moment: 0 -> 43 -4.367475e-02 2.854615e-03 9.494814e-04 4.377824e-02 -1.110102e-01 7.255710e-03 2.413342e-03 1.112732e-01 > Transition dipole moment: 0 -> 44 -1.391725e-03 3.118594e-03 7.318562e-02 7.326525e-02 -3.537413e-03 7.926676e-03 1.860193e-01 1.862217e-01 > Transition dipole moment: 0 -> 45 -9.656598e-03 8.792484e-02 3.157249e-03 8.850986e-02 -2.454463e-02 2.234827e-01 8.024929e-03 2.249697e-01 > Transition dipole moment: 0 -> 46 2.635831e-01 -2.961492e-03 1.765364e-03 2.636057e-01 6.699616e-01 -7.527362e-03 4.487108e-03 6.700189e-01 > Transition dipole moment: 0 -> 47 -6.079669e-02 -4.466810e-03 1.892767e-03 6.098994e-02 -1.545298e-01 -1.135350e-02 4.810934e-03 1.550210e-01 > Transition dipole moment: 0 -> 48 7.178048e-03 -1.649578e-03 -3.422288e-02 3.500644e-02 1.824478e-02 -4.192811e-03 -8.698590e-02 8.897752e-02 > Transition dipole moment: 0 -> 49 1.590115e-02 -3.488209e-02 2.207944e-03 3.839899e-02 4.041671e-02 -8.866146e-02 5.612035e-03 9.760051e-02 < Core kinetic: 1.238119e-02 3.369120e-01 < Core repulsion: 2.668799e+01 7.262230e+02 > Core kinetic: 3.951928e-02 1.075383e+00 > Core repulsion: 2.666814e+01 7.256829e+02 < (inc. core rep.): -4.925352e+00 -1.340267e+02 < Total: -4.912971e+00 -1.336898e+02 < Error: 6.199915e-06 1.687096e-04 > (inc. core rep.): 1.270573e+01 3.457432e+02 > Total: 1.274525e+01 3.468186e+02 > Error: 1.404046e-03 3.820633e-02 < Atom coordinates: 0 C -3.895572e-04 3.780928e-02 -2.584027e-06 -2.061448e-04 2.000781e-02 -1.367408e-06 < Atom coordinates: 1 C 2.823263e+00 -2.837538e-02 3.775395e-03 1.494006e+00 -1.501561e-02 1.997853e-03 < Atom coordinates: 2 H -6.629275e-01 1.970189e+00 1.881242e-03 -3.508061e-01 1.042579e+00 9.955102e-04 < Atom coordinates: 3 H -6.970104e-01 -9.849384e-01 -1.740626e+00 -3.688420e-01 -5.212069e-01 -9.210994e-01 < Atom coordinates: 4 H -7.006684e-01 -9.855730e-01 1.705899e+00 -3.707777e-01 -5.215428e-01 9.027231e-01 < Atom coordinates: 5 H 3.501050e+00 9.840639e-01 -1.704243e+00 1.852676e+00 5.207442e-01 -9.018463e-01 < Atom coordinates: 6 H 3.459615e+00 9.916327e-01 1.721853e+00 1.830749e+00 5.247494e-01 9.111654e-01 < Atom coordinates: 7 H 3.516403e+00 -1.968206e+00 6.820706e-06 1.860800e+00 -1.041530e+00 3.609362e-06 > Atom coordinates: 0 C -4.537350e-04 3.777940e-02 -9.260299e-06 -2.401062e-04 1.999200e-02 -4.900339e-06 > Atom coordinates: 1 C 2.823361e+00 -2.835998e-02 3.779260e-03 1.494058e+00 -1.500746e-02 1.999898e-03 > Atom coordinates: 2 H -6.640229e-01 1.972183e+00 1.903922e-03 -3.513858e-01 1.043634e+00 1.007512e-03 > Atom coordinates: 3 H -6.980655e-01 -9.857700e-01 -1.742375e+00 -3.694003e-01 -5.216470e-01 -9.220253e-01 > Atom coordinates: 4 H -7.017336e-01 -9.864088e-01 1.707667e+00 -3.713414e-01 -5.219850e-01 9.036584e-01 > Atom coordinates: 5 H 3.501980e+00 9.852447e-01 -1.706477e+00 1.853168e+00 5.213690e-01 -9.030288e-01 > Atom coordinates: 6 H 3.460512e+00 9.928272e-01 1.724094e+00 1.831224e+00 5.253815e-01 9.123511e-01 > Atom coordinates: 7 H 3.517378e+00 -1.970736e+00 -6.154393e-06 1.861316e+00 -1.042869e+00 -3.256764e-06 < Center of Mass: 1.409688e+00 4.008516e-03 9.965592e-04 7.459748e-01 2.121215e-03 5.273564e-04 > Center of Mass: 1.409688e+00 4.008518e-03 9.965596e-04 7.459748e-01 2.121217e-03 5.273566e-04 < Atom momenta: 0 C -4.951458e-02 1.881589e-03 -3.265392e-04 -4.125737e+00 1.567809e-01 -2.720845e-02 < Atom momenta: 1 C 4.952218e-02 -3.749528e-03 -5.155529e-04 4.126371e+00 -3.124245e-01 -4.295777e-02 < Atom momenta: 2 H -1.622587e-02 2.976113e-02 -9.054843e-05 -1.352000e+00 2.479807e+00 -7.544829e-03 < Atom momenta: 3 H -1.493705e-02 -1.422856e-02 -2.212574e-02 -1.244610e+00 -1.185576e+00 -1.843599e+00 < Atom momenta: 4 H -1.565603e-02 -1.494937e-02 2.260251e-02 -1.304518e+00 -1.245637e+00 1.883325e+00 < Atom momenta: 5 H 1.561317e-02 1.497742e-02 -2.306918e-02 1.300947e+00 1.247974e+00 -1.922209e+00 < Atom momenta: 6 H 1.508537e-02 1.508262e-02 2.345220e-02 1.256969e+00 1.256740e+00 1.954124e+00 < Atom momenta: 7 H 1.611280e-02 -2.877531e-02 7.284897e-05 1.342578e+00 -2.397665e+00 6.070045e-03 > Atom momenta: 0 C -5.767180e-02 -1.916472e-03 -1.174841e-03 -4.805427e+00 -1.596875e-01 -9.789207e-02 > Atom momenta: 1 C 6.209737e-02 -1.792619e-03 -2.405785e-05 5.174182e+00 -1.493676e-01 -2.004589e-03 > Atom momenta: 2 H -2.789436e-02 5.099998e-02 1.513493e-04 -2.324261e+00 4.249507e+00 1.261098e-02 > Atom momenta: 3 H -2.617546e-02 -2.308232e-02 -4.075997e-02 -2.181035e+00 -1.923304e+00 -3.396271e+00 > Atom momenta: 4 H -2.700221e-02 -2.384696e-02 4.142468e-02 -2.249923e+00 -1.987017e+00 3.451657e+00 > Atom momenta: 5 H 2.552403e-02 2.754898e-02 -4.686216e-02 2.126756e+00 2.295482e+00 -3.904728e+00 > Atom momenta: 6 H 2.463315e-02 2.780016e-02 4.731050e-02 2.052525e+00 2.316411e+00 3.942085e+00 > Atom momenta: 7 H 2.648928e-02 -5.571074e-02 -6.550167e-05 2.207184e+00 -4.642024e+00 -5.457840e-03 < Energy of MO: 0 occ -1.388260e+00 -3.777679e+01 < Energy of MO: 1 occ -9.514320e-01 -2.588999e+01 < Energy of MO: 2 occ -6.899050e-01 -1.877342e+01 < Energy of MO: 3 occ -6.829603e-01 -1.858444e+01 < Energy of MO: 4 occ -5.645104e-01 -1.536123e+01 < Energy of MO: 5 occ -4.971012e-01 -1.352692e+01 < Energy of MO: 6 occ -4.887407e-01 -1.329942e+01 < Energy of MO: 7 unocc 1.390462e-01 3.783670e+00 < Energy of MO: 8 unocc 1.638356e-01 4.458229e+00 < Energy of MO: 9 unocc 2.504497e-01 6.815137e+00 < Energy of MO: 10 unocc 2.556207e-01 6.955850e+00 < Energy of MO: 11 unocc 2.608605e-01 7.098432e+00 < Energy of MO: 12 unocc 2.628710e-01 7.153141e+00 < Energy of MO: 13 unocc 3.416200e-01 9.296027e+00 > Energy of MO: 0 occ -3.397477e+00 -9.245079e+01 > Energy of MO: 1 occ -2.913132e+00 -7.927099e+01 > Energy of MO: 2 occ -2.783910e+00 -7.575464e+01 > Energy of MO: 3 occ -2.779491e+00 -7.563441e+01 > Energy of MO: 4 occ -2.557143e+00 -6.958397e+01 > Energy of MO: 5 occ -2.291400e+00 -6.235267e+01 > Energy of MO: 6 occ -2.284728e+00 -6.217111e+01 > Energy of MO: 7 unocc -2.086175e+00 -5.676818e+01 > Energy of MO: 8 unocc -1.992264e+00 -5.421270e+01 > Energy of MO: 9 unocc -1.991427e+00 -5.418993e+01 > Energy of MO: 10 unocc -1.816693e+00 -4.943514e+01 > Energy of MO: 11 unocc -1.660903e+00 -4.519583e+01 > Energy of MO: 12 unocc -1.641988e+00 -4.468112e+01 > Energy of MO: 13 unocc -1.631873e+00 -4.440589e+01 < Electronic energy(SCF): -5.367537e+00 -1.460593e+02 > Electronic energy(SCF): 1.251494e+01 3.405516e+02 < Core repulsion energy: 2.665645e+01 7.253647e+02 > Core repulsion energy: 2.661203e+01 7.241559e+02 < Total Dipole moment(SCF): 1.297316e-01 -2.682998e-02 -9.123509e-03 1.327907e-01 3.297449e-01 -6.819502e-02 -2.318965e-02 3.375204e-01 > Total Dipole moment(SCF): 6.910791e+00 -1.581076e-01 9.766978e-04 6.912599e+00 1.756548e+01 -4.018696e-01 2.482519e-03 1.757008e+01 < Electronic Dipole moment(SCF): 1.574196e-01 -1.575642e-02 4.902767e-03 1.582821e-01 4.001207e-01 -4.004884e-02 1.246159e-02 4.023130e-01 > Electronic Dipole moment(SCF): 6.939098e+00 -1.472922e-01 1.495293e-02 6.940677e+00 1.763743e+01 -3.743795e-01 3.800657e-02 1.764145e+01 < Core Dipole moment: -2.768797e-02 -1.107356e-02 -1.402628e-02 3.295427e-02 -7.037582e-02 -2.814618e-02 -3.565125e-02 8.376142e-02 > Core Dipole moment: -2.830721e-02 -1.081540e-02 -1.397623e-02 3.337074e-02 -7.194978e-02 -2.749001e-02 -3.552405e-02 8.481998e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -5.104304e-02 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -5.212127e-02 < Mulliken charge(SCF): 0 2 H 1.000000e+00 2.307028e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 1.200856e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 1.466790e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 1.558508e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 1.578552e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 2.204697e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -5.404633e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.796471e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Excitation energies: 1 4.267948e-01 1.161377e+01 9.851712e-01 (6 -> 7) < Excitation energies: 2 4.346335e-01 1.182707e+01 9.850069e-01 (5 -> 7) < Excitation energies: 3 4.492764e-01 1.222553e+01 9.815557e-01 (6 -> 8) < Excitation energies: 4 4.559063e-01 1.240594e+01 9.781682e-01 (5 -> 8) < Excitation energies: 5 4.979024e-01 1.354872e+01 9.919694e-01 (4 -> 7) < Excitation energies: 6 5.083385e-01 1.383271e+01 9.553376e-01 (4 -> 8) < Excitation energies: 7 5.158955e-01 1.403834e+01 6.834998e-01 (6 -> 12) < Excitation energies: 8 5.198959e-01 1.414720e+01 -7.048546e-01 (6 -> 11) < Excitation energies: 9 5.341821e-01 1.453595e+01 -6.390271e-01 (6 -> 9) < Excitation energies: 10 5.365096e-01 1.459929e+01 6.655088e-01 (6 -> 12) < Excitation energies: 11 5.389510e-01 1.466572e+01 -6.353944e-01 (6 -> 10) < Excitation energies: 12 5.459384e-01 1.485586e+01 6.364101e-01 (6 -> 11) < Excitation energies: 13 5.722754e-01 1.557253e+01 6.522356e-01 (5 -> 11) < Excitation energies: 14 5.743486e-01 1.562894e+01 8.646953e-01 (4 -> 9) < Excitation energies: 15 5.783564e-01 1.573801e+01 8.787439e-01 (4 -> 10) < Excitation energies: 16 5.843360e-01 1.590072e+01 -6.581709e-01 (4 -> 11) < Excitation energies: 17 5.848342e-01 1.591428e+01 6.733211e-01 (4 -> 12) < Excitation energies: 18 6.006240e-01 1.634394e+01 7.906372e-01 (6 -> 13) < Excitation energies: 19 6.048903e-01 1.646004e+01 6.450263e-01 (5 -> 12) < Excitation energies: 20 6.141303e-01 1.671147e+01 7.692918e-01 (5 -> 13) < Excitation energies: 21 6.185167e-01 1.683083e+01 9.855109e-01 (3 -> 7) < Excitation energies: 22 6.253679e-01 1.701726e+01 9.843477e-01 (2 -> 7) < Excitation energies: 23 6.520357e-01 1.774294e+01 9.472539e-01 (3 -> 8) < Excitation energies: 24 6.580343e-01 1.790617e+01 9.451257e-01 (2 -> 8) < Excitation energies: 25 7.056114e-01 1.920082e+01 6.926559e-01 (4 -> 13) < Excitation energies: 26 7.227109e-01 1.966612e+01 -6.717381e-01 (2 -> 9) < Excitation energies: 27 7.266506e-01 1.977333e+01 -6.964205e-01 (3 -> 11) < Excitation energies: 28 7.356018e-01 2.001690e+01 5.916996e-01 (3 -> 9) < Excitation energies: 29 7.363964e-01 2.003853e+01 7.414991e-01 (3 -> 12) < Excitation energies: 30 7.373811e-01 2.006532e+01 5.997760e-01 (2 -> 12) < Excitation energies: 31 7.388228e-01 2.010455e+01 6.687605e-01 (3 -> 11) < Excitation energies: 32 7.833194e-01 2.131538e+01 6.344181e-01 (2 -> 11) < Excitation energies: 33 7.856034e-01 2.137753e+01 9.813372e-01 (3 -> 13) < Excitation energies: 34 7.942977e-01 2.161411e+01 9.436305e-01 (2 -> 13) < Excitation energies: 35 8.232499e-01 2.240195e+01 5.778244e-01 (4 -> 13) < Excitation energies: 36 9.064175e-01 2.466507e+01 9.118480e-01 (1 -> 7) < Excitation energies: 37 9.597132e-01 2.611533e+01 8.880868e-01 (1 -> 8) < Excitation energies: 38 1.001566e+00 2.725422e+01 9.951632e-01 (1 -> 9) < Excitation energies: 39 1.006726e+00 2.739462e+01 9.949137e-01 (1 -> 10) < Excitation energies: 40 1.012414e+00 2.754940e+01 9.882409e-01 (1 -> 11) < Excitation energies: 41 1.014685e+00 2.761119e+01 9.876014e-01 (1 -> 12) < Excitation energies: 42 1.086518e+00 2.956589e+01 9.741672e-01 (1 -> 13) < Excitation energies: 43 1.349333e+00 3.671751e+01 9.743649e-01 (0 -> 7) < Excitation energies: 44 1.355244e+00 3.687836e+01 9.930804e-01 (0 -> 8) < Excitation energies: 45 1.434022e+00 3.902205e+01 9.074789e-01 (0 -> 9) < Excitation energies: 46 1.441692e+00 3.923076e+01 8.955464e-01 (0 -> 10) < Excitation energies: 47 1.444532e+00 3.930803e+01 8.822367e-01 (0 -> 12) < Excitation energies: 48 1.448864e+00 3.942592e+01 8.966898e-01 (0 -> 11) < Excitation energies: 49 1.549840e+00 4.217363e+01 9.839500e-01 (0 -> 13) > Excitation energies: 1 1.399530e-01 3.808346e+00 9.664333e-01 (6 -> 7) > Excitation energies: 2 1.475099e-01 4.013980e+00 2.921489e-02 (6 -> 7) > Excitation energies: 3 2.643266e-01 7.192749e+00 9.965302e-01 (6 -> 9) > Excitation energies: 4 2.668099e-01 7.260326e+00 9.379959e-01 (6 -> 8) > Excitation energies: 5 2.718823e-01 7.398352e+00 1.919698e-02 (6 -> 8) > Excitation energies: 6 2.747509e-01 7.476413e+00 9.606600e-01 (6 -> 10) > Excitation energies: 7 2.753714e-01 7.493297e+00 3.405993e-01 (6 -> 8) > Excitation energies: 8 2.834423e-01 7.712920e+00 2.252557e-01 (5 -> 7) > Excitation energies: 9 4.169126e-01 1.134486e+01 9.795122e-01 (6 -> 11) > Excitation energies: 10 4.260127e-01 1.159249e+01 -1.060770e-01 (5 -> 7) > Excitation energies: 11 4.419714e-01 1.202675e+01 -5.450064e-02 (6 -> 12) > Excitation energies: 12 4.446358e-01 1.209925e+01 7.581472e-01 (6 -> 13) > Excitation energies: 13 4.521747e-01 1.230440e+01 7.121579e-01 (6 -> 12) > Excitation energies: 14 4.525339e-01 1.231417e+01 7.502035e-01 (5 -> 12) > Excitation energies: 15 5.471800e-01 1.488964e+01 1.063712e-02 (5 -> 13) > Excitation energies: 16 5.473345e-01 1.489385e+01 9.652615e-01 (4 -> 8) > Excitation energies: 17 5.861748e-01 1.595075e+01 4.273678e-01 (5 -> 13) > Excitation energies: 18 6.205089e-01 1.688504e+01 -6.295213e-01 (4 -> 10) > Excitation energies: 19 6.923526e-01 1.884002e+01 1.504659e-02 (6 -> 11) > Excitation energies: 20 6.967566e-01 1.895986e+01 1.508772e-02 (5 -> 11) > Excitation energies: 21 7.841460e-01 2.133787e+01 9.831259e-01 (4 -> 12) > Excitation energies: 22 7.866132e-01 2.140501e+01 9.097162e-03 (4 -> 11) > Excitation energies: 23 7.874186e-01 2.142692e+01 7.717089e-03 (6 -> 9) > Excitation energies: 24 7.910260e-01 2.152509e+01 1.538564e-02 (4 -> 13) > Excitation energies: 25 7.917976e-01 2.154608e+01 2.969138e-01 (4 -> 13) > Excitation energies: 26 7.921253e-01 2.155500e+01 9.202938e-01 (4 -> 13) > Excitation energies: 27 8.105015e-01 2.205505e+01 -5.973480e-02 (4 -> 10) > Excitation energies: 28 9.114093e-01 2.480091e+01 2.453677e-02 (4 -> 8) > Excitation energies: 29 9.117020e-01 2.480887e+01 5.208843e-02 (4 -> 11) > Excitation energies: 30 9.245266e-01 2.515785e+01 7.040632e-01 (4 -> 11) > Excitation energies: 31 9.593461e-01 2.610534e+01 9.987302e-01 (3 -> 10) > Excitation energies: 32 9.642823e-01 2.623967e+01 9.927082e-01 (2 -> 10) > Excitation energies: 33 1.114908e+00 3.033845e+01 9.987878e-01 (3 -> 11) > Excitation energies: 34 1.118883e+00 3.044661e+01 9.831827e-01 (2 -> 11) > Excitation energies: 35 1.127242e+00 3.067407e+01 8.343719e-01 (3 -> 12) > Excitation energies: 36 1.137879e+00 3.096352e+01 9.568490e-01 (2 -> 12) > Excitation energies: 37 1.142737e+00 3.109570e+01 7.595932e-01 (3 -> 13) > Excitation energies: 38 1.145338e+00 3.116648e+01 7.320328e-01 (2 -> 13) > Excitation energies: 39 1.180879e+00 3.213360e+01 3.897835e-01 (1 -> 10) > Excitation energies: 40 1.212041e+00 3.298159e+01 1.552727e-01 (4 -> 12) > Excitation energies: 41 1.220018e+00 3.319863e+01 -2.838190e-01 (1 -> 11) > Excitation energies: 42 1.233855e+00 3.357517e+01 -5.402018e-01 (1 -> 11) > Excitation energies: 43 1.304337e+00 3.549310e+01 9.974414e-01 (0 -> 7) > Excitation energies: 44 1.400779e+00 3.811744e+01 9.992452e-01 (0 -> 8) > Excitation energies: 45 1.401389e+00 3.813404e+01 9.991988e-01 (0 -> 9) > Excitation energies: 46 1.597642e+00 4.347440e+01 9.745124e-01 (0 -> 10) > Excitation energies: 47 1.715892e+00 4.669218e+01 9.912609e-01 (0 -> 11) > Excitation energies: 48 1.729765e+00 4.706969e+01 9.955192e-01 (0 -> 12) > Excitation energies: 49 1.739837e+00 4.734375e+01 9.950620e-01 (0 -> 13) < Total dipole moment: 0 1.297316e-01 -2.682998e-02 -9.123509e-03 1.327907e-01 3.297449e-01 -6.819502e-02 -2.318965e-02 3.375204e-01 < Total dipole moment: 1 2.280081e-01 -1.869562e-02 2.634025e-03 2.287885e-01 5.795390e-01 -4.751955e-02 6.695024e-03 5.815224e-01 < Total dipole moment: 2 1.426229e-01 -2.954478e-02 -8.988266e-03 1.459280e-01 3.625114e-01 -7.509534e-02 -2.284590e-02 3.709121e-01 < Total dipole moment: 3 2.572382e-01 -1.918213e-02 7.866942e-04 2.579536e-01 6.538345e-01 -4.875613e-02 1.999578e-03 6.556529e-01 < Total dipole moment: 4 1.753477e-01 -2.957614e-02 -1.067027e-02 1.781444e-01 4.456895e-01 -7.517507e-02 -2.712112e-02 4.527979e-01 < Total dipole moment: 5 2.007418e-01 -4.243715e-02 -1.899902e-02 2.060562e-01 5.102348e-01 -1.078645e-01 -4.829071e-02 5.237426e-01 < Total dipole moment: 6 2.203872e-01 -4.062734e-02 -1.926972e-02 2.249276e-01 5.601685e-01 -1.032644e-01 -4.897874e-02 5.717090e-01 < Total dipole moment: 7 -1.666443e-01 -2.147947e-02 -1.227850e-04 1.680229e-01 -4.235676e-01 -5.459537e-02 -3.120883e-04 4.270717e-01 < Total dipole moment: 8 5.354425e-01 -1.339252e-02 6.112678e-03 5.356448e-01 1.360959e+00 -3.404040e-02 1.553688e-02 1.361474e+00 < Total dipole moment: 9 -1.087574e-01 -2.222485e-02 -1.666969e-03 1.110176e-01 -2.764339e-01 -5.648994e-02 -4.237012e-03 2.821786e-01 < Total dipole moment: 10 -2.711358e-02 -3.362534e-04 8.667083e-05 2.711580e-02 -6.891586e-02 -8.546712e-04 2.202953e-04 6.892151e-02 < Total dipole moment: 11 4.784165e-01 -5.226167e-03 -7.222058e-05 4.784451e-01 1.216014e+00 -1.328359e-02 -1.835664e-04 1.216086e+00 < Total dipole moment: 12 4.562458e-01 -1.758746e-02 1.840182e-03 4.565884e-01 1.159661e+00 -4.470288e-02 4.677277e-03 1.160532e+00 < Total dipole moment: 13 2.759052e-01 -5.265972e-02 1.933443e-03 2.808922e-01 7.012811e-01 -1.338477e-01 4.914324e-03 7.139570e-01 < Total dipole moment: 14 -1.677906e-01 -1.125563e-01 -2.871856e-02 2.040768e-01 -4.264813e-01 -2.860895e-01 -7.299532e-02 5.187117e-01 < Total dipole moment: 15 6.889809e-01 5.735393e-02 -2.526637e-02 6.918255e-01 1.751215e+00 1.457792e-01 -6.422072e-02 1.758445e+00 < Total dipole moment: 16 2.652493e-01 -3.457113e-02 5.792600e-03 2.675555e-01 6.741967e-01 -8.787106e-02 1.472332e-02 6.800583e-01 < Total dipole moment: 17 1.598556e-01 -2.866139e-03 4.421340e-03 1.599424e-01 4.063125e-01 -7.285000e-03 1.123793e-02 4.065331e-01 < Total dipole moment: 18 3.412726e-01 -1.168250e-02 -3.897385e-03 3.414947e-01 8.674286e-01 -2.969395e-02 -9.906167e-03 8.679932e-01 < Total dipole moment: 19 -4.376802e-03 1.671192e-02 4.963717e-03 1.797451e-02 -1.112472e-02 4.247746e-02 1.261651e-02 4.568666e-02 < Total dipole moment: 20 3.539284e-01 -3.962153e-02 1.899517e-03 3.561444e-01 8.995965e-01 -1.007079e-01 4.828092e-03 9.052289e-01 < Total dipole moment: 21 -1.301533e-02 -5.530989e-02 -4.621829e-03 5.700828e-02 -3.308168e-02 -1.405837e-01 -1.174752e-02 1.449006e-01 < Total dipole moment: 22 4.015807e-02 -8.087311e-03 -2.439646e-02 4.767874e-02 1.020716e-01 -2.055590e-02 -6.200964e-02 1.211873e-01 < Total dipole moment: 23 4.892800e-02 -5.251748e-02 -5.567915e-03 7.199331e-02 1.243626e-01 -1.334862e-01 -1.415223e-02 1.829888e-01 < Total dipole moment: 24 9.476020e-02 -1.120954e-02 -2.383960e-02 9.835383e-02 2.408565e-01 -2.849182e-02 -6.059424e-02 2.499906e-01 < Total dipole moment: 25 1.166618e-01 -3.354720e-02 -1.422806e-02 1.222204e-01 2.965248e-01 -8.526849e-02 -3.616412e-02 3.106534e-01 < Total dipole moment: 26 -2.894704e-01 -3.760061e-02 -1.785949e-02 2.924481e-01 -7.357605e-01 -9.557124e-02 -4.539432e-02 7.433291e-01 < Total dipole moment: 27 2.652590e-01 -4.085033e-02 -5.740630e-03 2.684474e-01 6.742212e-01 -1.038312e-01 -1.459123e-02 6.823254e-01 < Total dipole moment: 28 -1.519060e-01 -5.261690e-02 -1.225228e-02 1.612268e-01 -3.861065e-01 -1.337388e-01 -3.114219e-02 4.097977e-01 < Total dipole moment: 29 -1.947521e-01 -3.636329e-04 -6.986364e-04 1.947537e-01 -4.950106e-01 -9.242629e-04 -1.775757e-03 4.950146e-01 < Total dipole moment: 30 1.608419e-01 2.596262e-02 -5.879672e-03 1.630299e-01 4.088195e-01 6.599042e-02 -1.494464e-02 4.143808e-01 < Total dipole moment: 31 3.954477e-01 -8.883000e-03 -8.583815e-03 3.956406e-01 1.005128e+00 -2.257834e-02 -2.181789e-02 1.005618e+00 < Total dipole moment: 32 2.111825e-01 -3.741315e-02 -7.475113e-03 2.146012e-01 5.367725e-01 -9.509476e-02 -1.899985e-02 5.454619e-01 < Total dipole moment: 33 1.182008e-01 -4.527661e-02 7.891155e-04 1.265781e-01 3.004365e-01 -1.150817e-01 2.005732e-03 3.217296e-01 < Total dipole moment: 34 1.783495e-01 -2.341068e-03 -1.724441e-02 1.791965e-01 4.533193e-01 -5.950402e-03 -4.383092e-02 4.554722e-01 < Total dipole moment: 35 9.899737e-02 -1.501981e-02 -1.175083e-02 1.008174e-01 2.516263e-01 -3.817655e-02 -2.986763e-02 2.562524e-01 < Total dipole moment: 36 1.389052e-01 -3.906629e-02 -1.349901e-02 1.449243e-01 3.530619e-01 -9.929662e-02 -3.431107e-02 3.683609e-01 < Total dipole moment: 37 1.463454e-01 -3.540203e-02 -1.525803e-02 1.513376e-01 3.719729e-01 -8.998301e-02 -3.878205e-02 3.846619e-01 < Total dipole moment: 38 -4.486135e-01 -1.424247e-01 -3.520287e-02 4.719937e-01 -1.140262e+00 -3.620074e-01 -8.947680e-02 1.199689e+00 < Total dipole moment: 39 7.292673e-01 8.007125e-02 -2.990912e-02 7.342593e-01 1.853613e+00 2.035209e-01 -7.602142e-02 1.866301e+00 < Total dipole moment: 40 4.966261e-01 -8.752928e-02 1.735789e-02 5.045792e-01 1.262298e+00 -2.224773e-01 4.411936e-02 1.282513e+00 < Total dipole moment: 41 -1.908571e-01 3.564443e-02 1.244480e-02 1.945555e-01 -4.851106e-01 9.059912e-02 3.163153e-02 4.945109e-01 < Total dipole moment: 42 2.557841e-01 -2.975677e-02 -9.140618e-03 2.576713e-01 6.501385e-01 -7.563419e-02 -2.323314e-02 6.549354e-01 < Total dipole moment: 43 7.598799e-02 -7.376093e-02 -3.092272e-02 1.103225e-01 1.931423e-01 -1.874816e-01 -7.859772e-02 2.804120e-01 < Total dipole moment: 44 1.091796e-01 -7.547333e-02 -3.285999e-02 1.367340e-01 2.775068e-01 -1.918341e-01 -8.352177e-02 3.475432e-01 < Total dipole moment: 45 -3.007815e-01 -1.395260e-01 -5.096467e-02 3.354615e-01 -7.645105e-01 -3.546399e-01 -1.295393e-01 8.526583e-01 < Total dipole moment: 46 4.535102e-01 7.190834e-03 -4.623638e-02 4.559178e-01 1.152708e+00 1.827728e-02 -1.175212e-01 1.158828e+00 < Total dipole moment: 47 -1.060862e-01 -2.238445e-02 -4.428941e-03 1.085125e-01 -2.696443e-01 -5.689562e-02 -1.125725e-02 2.758113e-01 < Total dipole moment: 48 3.176644e-01 -1.003871e-01 -9.661696e-05 3.331490e-01 8.074225e-01 -2.551585e-01 -2.455759e-04 8.467804e-01 < Total dipole moment: 49 2.034334e-01 -6.439936e-02 -2.564991e-02 2.149194e-01 5.170763e-01 -1.636869e-01 -6.519558e-02 5.462707e-01 > Total dipole moment: 0 6.910791e+00 -1.581076e-01 9.766978e-04 6.912599e+00 1.756548e+01 -4.018696e-01 2.482519e-03 1.757008e+01 > Total dipole moment: 1 8.220513e+00 -1.847936e-01 9.590864e-03 8.222595e+00 2.089446e+01 -4.696985e-01 2.437755e-02 2.089976e+01 > Total dipole moment: 2 6.911988e+00 -1.581320e-01 9.845701e-04 6.913796e+00 1.756852e+01 -4.019315e-01 2.502528e-03 1.757312e+01 > Total dipole moment: 3 8.134304e+00 -1.735358e-01 6.351509e-03 8.136157e+00 2.067534e+01 -4.410841e-01 1.614393e-02 2.068005e+01 > Total dipole moment: 4 7.997735e+00 -1.825592e-01 7.734506e-03 7.999822e+00 2.032822e+01 -4.640193e-01 1.965916e-02 2.033352e+01 > Total dipole moment: 5 6.911553e+00 -1.581217e-01 9.808708e-04 6.913361e+00 1.756742e+01 -4.019055e-01 2.493125e-03 1.757201e+01 > Total dipole moment: 6 7.236035e+00 -1.752737e-01 1.679585e-03 7.238157e+00 1.839217e+01 -4.455013e-01 4.269081e-03 1.839756e+01 > Total dipole moment: 7 7.054778e+00 -1.616044e-01 1.863632e-03 7.056629e+00 1.793146e+01 -4.107575e-01 4.736881e-03 1.793616e+01 > Total dipole moment: 8 6.982522e+00 -1.589329e-01 1.085349e-03 6.984331e+00 1.774781e+01 -4.039673e-01 2.758683e-03 1.775240e+01 > Total dipole moment: 9 7.273009e+00 -2.771623e-01 -3.381641e-02 7.278366e+00 1.848615e+01 -7.044765e-01 -8.595277e-02 1.849977e+01 > Total dipole moment: 10 6.928578e+00 -1.603173e-01 8.932198e-04 6.930433e+00 1.761069e+01 -4.074859e-01 2.270339e-03 1.761541e+01 > Total dipole moment: 11 6.912724e+00 -1.591579e-01 9.669028e-04 6.914556e+00 1.757040e+01 -4.045392e-01 2.457622e-03 1.757505e+01 > Total dipole moment: 12 7.068355e+00 5.423478e-02 2.660458e-02 7.068613e+00 1.796597e+01 1.378511e-01 6.762210e-02 1.796663e+01 > Total dipole moment: 13 7.031834e+00 -3.311281e-01 -4.661403e-04 7.039626e+00 1.787314e+01 -8.416438e-01 -1.184811e-03 1.789295e+01 > Total dipole moment: 14 7.140354e+00 -2.104109e-01 1.152757e-02 7.143463e+00 1.814897e+01 -5.348113e-01 2.930017e-02 1.815687e+01 > Total dipole moment: 15 6.910845e+00 -1.580894e-01 9.804493e-04 6.912653e+00 1.756562e+01 -4.018231e-01 2.492054e-03 1.757022e+01 > Total dipole moment: 16 7.967627e+00 -1.912070e-01 2.223459e-04 7.969921e+00 2.025169e+01 -4.859998e-01 5.651470e-04 2.025752e+01 > Total dipole moment: 17 6.992570e+00 -1.399174e-01 6.811727e-03 6.993973e+00 1.777334e+01 -3.556345e-01 1.731369e-02 1.777691e+01 > Total dipole moment: 18 7.083529e+00 -1.502418e-01 4.390325e-03 7.085123e+00 1.800454e+01 -3.818767e-01 1.115910e-02 1.800859e+01 > Total dipole moment: 19 6.911107e+00 -1.581401e-01 9.689030e-04 6.912916e+00 1.756629e+01 -4.019521e-01 2.462706e-03 1.757088e+01 > Total dipole moment: 20 6.911109e+00 -1.581341e-01 9.662933e-04 6.912918e+00 1.756629e+01 -4.019369e-01 2.456073e-03 1.757089e+01 > Total dipole moment: 21 7.018984e+00 -5.123576e-01 -1.297427e-02 7.037671e+00 1.784048e+01 -1.302283e+00 -3.297732e-02 1.788798e+01 > Total dipole moment: 22 6.910894e+00 -1.581133e-01 9.743778e-04 6.912703e+00 1.756574e+01 -4.018839e-01 2.476622e-03 1.757034e+01 > Total dipole moment: 23 6.910883e+00 -1.581175e-01 9.767885e-04 6.912692e+00 1.756572e+01 -4.018948e-01 2.482749e-03 1.757031e+01 > Total dipole moment: 24 6.910928e+00 -1.580570e-01 9.821520e-04 6.912736e+00 1.756583e+01 -4.017409e-01 2.496382e-03 1.757042e+01 > Total dipole moment: 25 6.927293e+00 -1.268068e-01 3.950523e-03 6.928455e+00 1.760743e+01 -3.223108e-01 1.004123e-02 1.761038e+01 > Total dipole moment: 26 7.064980e+00 1.451072e-01 3.016016e-02 7.066535e+00 1.795739e+01 3.688258e-01 7.665950e-02 1.796134e+01 > Total dipole moment: 27 6.914632e+00 -1.582676e-01 9.203148e-04 6.916443e+00 1.757524e+01 -4.022762e-01 2.339207e-03 1.757985e+01 > Total dipole moment: 28 6.911693e+00 -1.582654e-01 9.535669e-04 6.913505e+00 1.756777e+01 -4.022707e-01 2.423726e-03 1.757238e+01 > Total dipole moment: 29 6.912453e+00 -1.585102e-01 8.599165e-04 6.914270e+00 1.756971e+01 -4.028927e-01 2.185690e-03 1.757433e+01 > Total dipole moment: 30 7.072730e+00 -2.138978e-01 -1.889165e-02 7.075989e+00 1.797709e+01 -5.436740e-01 -4.801780e-02 1.798537e+01 > Total dipole moment: 31 6.210154e+00 -1.517231e-01 -4.954367e-03 6.212009e+00 1.578464e+01 -3.856418e-01 -1.259275e-02 1.578936e+01 > Total dipole moment: 32 6.219941e+00 -1.472692e-01 -4.191212e-03 6.221686e+00 1.580952e+01 -3.743211e-01 -1.065300e-02 1.581395e+01 > Total dipole moment: 33 6.302995e+00 -2.590318e-01 -4.206392e-02 6.308456e+00 1.602062e+01 -6.583933e-01 -1.069158e-01 1.603450e+01 > Total dipole moment: 34 6.314915e+00 -2.545119e-01 -4.007259e-02 6.320169e+00 1.605092e+01 -6.469049e-01 -1.018544e-01 1.606427e+01 > Total dipole moment: 35 6.305216e+00 -3.734067e-01 -6.313064e-03 6.316267e+00 1.602626e+01 -9.491053e-01 -1.604621e-02 1.605435e+01 > Total dipole moment: 36 6.162862e+00 -4.776550e-01 -9.764991e-03 6.181352e+00 1.566444e+01 -1.214078e+00 -2.482014e-02 1.571143e+01 > Total dipole moment: 37 6.236539e+00 1.189645e-01 3.062077e-02 6.237749e+00 1.585170e+01 3.023776e-01 7.783026e-02 1.585478e+01 > Total dipole moment: 38 6.233326e+00 1.916837e-01 3.596957e-02 6.236376e+00 1.584354e+01 4.872114e-01 9.142556e-02 1.585129e+01 > Total dipole moment: 39 6.790158e+00 -1.506688e-01 -8.600668e-04 6.791829e+00 1.725886e+01 -3.829619e-01 -2.186072e-03 1.726311e+01 > Total dipole moment: 40 6.908882e+00 -1.681841e-01 1.812628e-04 6.910929e+00 1.756063e+01 -4.274815e-01 4.607241e-04 1.756583e+01 > Total dipole moment: 41 6.873527e+00 -1.608405e-01 -1.844380e-03 6.875409e+00 1.747077e+01 -4.088159e-01 -4.687947e-03 1.747555e+01 > Total dipole moment: 42 6.645976e+00 -1.328204e-01 -7.166669e-03 6.647307e+00 1.689239e+01 -3.375958e-01 -1.821586e-02 1.689577e+01 > Total dipole moment: 43 7.500184e+00 -1.689753e-01 3.147933e-03 7.502088e+00 1.906357e+01 -4.294926e-01 8.001249e-03 1.906841e+01 > Total dipole moment: 44 7.333863e+00 -1.678510e-01 1.759142e-03 7.335784e+00 1.864082e+01 -4.266348e-01 4.471294e-03 1.864571e+01 > Total dipole moment: 45 7.331244e+00 -1.555886e-01 -5.070373e-04 7.332895e+00 1.863417e+01 -3.954668e-01 -1.288761e-03 1.863836e+01 > Total dipole moment: 46 6.395109e+00 -1.569449e-01 -5.297263e-03 6.397036e+00 1.625475e+01 -3.989143e-01 -1.346430e-02 1.625965e+01 > Total dipole moment: 47 6.458131e+00 -2.611522e-01 -4.175492e-02 6.463544e+00 1.641494e+01 -6.637829e-01 -1.061304e-01 1.642869e+01 > Total dipole moment: 48 6.312312e+00 -4.979317e-01 -1.159756e-02 6.331931e+00 1.604430e+01 -1.265616e+00 -2.947807e-02 1.609417e+01 > Total dipole moment: 49 6.374641e+00 2.299070e-01 3.859337e-02 6.378903e+00 1.620273e+01 5.843655e-01 9.809459e-02 1.621356e+01 < Electronic dipole moment: 0 1.574196e-01 -1.575642e-02 4.902767e-03 1.582821e-01 4.001207e-01 -4.004884e-02 1.246159e-02 4.023130e-01 < Electronic dipole moment: 1 2.556961e-01 -7.622066e-03 1.666030e-02 2.563516e-01 6.499148e-01 -1.937336e-02 4.234627e-02 6.515810e-01 < Electronic dipole moment: 2 1.703109e-01 -1.847122e-02 5.038010e-03 1.713837e-01 4.328873e-01 -4.694916e-02 1.280535e-02 4.356140e-01 < Electronic dipole moment: 3 2.849262e-01 -8.108576e-03 1.481297e-02 2.854262e-01 7.242103e-01 -2.060995e-02 3.765082e-02 7.254812e-01 < Electronic dipole moment: 4 2.030357e-01 -1.850258e-02 3.356010e-03 2.039046e-01 5.160653e-01 -4.702889e-02 8.530129e-03 5.182739e-01 < Electronic dipole moment: 5 2.284298e-01 -3.136360e-02 -4.972745e-03 2.306264e-01 5.806106e-01 -7.971832e-02 -1.263946e-02 5.861941e-01 < Electronic dipole moment: 6 2.480752e-01 -2.955378e-02 -5.243439e-03 2.498844e-01 6.305443e-01 -7.511823e-02 -1.332750e-02 6.351429e-01 < Electronic dipole moment: 7 -1.389563e-01 -1.040591e-02 1.390349e-02 1.400373e-01 -3.531917e-01 -2.644918e-02 3.533916e-02 3.559394e-01 < Electronic dipole moment: 8 5.631304e-01 -2.318964e-03 2.013895e-02 5.634952e-01 1.431335e+00 -5.894220e-03 5.118813e-02 1.432262e+00 < Electronic dipole moment: 9 -8.106948e-02 -1.115129e-02 1.235931e-02 8.276088e-02 -2.060581e-01 -2.834376e-02 3.141423e-02 2.103572e-01 < Electronic dipole moment: 10 5.743915e-04 1.073730e-02 1.411295e-02 1.774246e-02 1.459958e-03 2.729151e-02 3.587154e-02 4.509685e-02 < Electronic dipole moment: 11 5.061045e-01 5.847392e-03 1.395406e-02 5.063306e-01 1.286390e+00 1.486259e-02 3.546768e-02 1.286964e+00 < Electronic dipole moment: 12 4.839338e-01 -6.513904e-03 1.586646e-02 4.842376e-01 1.230037e+00 -1.655669e-02 4.032852e-02 1.230810e+00 < Electronic dipole moment: 13 3.035931e-01 -4.158616e-02 1.595972e-02 3.068435e-01 7.716569e-01 -1.057015e-01 4.056557e-02 7.799185e-01 < Electronic dipole moment: 14 -1.401026e-01 -1.014827e-01 -1.469229e-02 1.736184e-01 -3.561054e-01 -2.579433e-01 -3.734408e-02 4.412940e-01 < Electronic dipole moment: 15 7.166689e-01 6.842749e-02 -1.124009e-02 7.200159e-01 1.821591e+00 1.739254e-01 -2.856947e-02 1.830098e+00 < Electronic dipole moment: 16 2.929373e-01 -2.349757e-02 1.981888e-02 2.945457e-01 7.445725e-01 -5.972487e-02 5.037457e-02 7.486607e-01 < Electronic dipole moment: 17 1.875436e-01 8.207420e-03 1.844762e-02 1.886273e-01 4.766883e-01 2.086118e-02 4.688917e-02 4.794429e-01 < Electronic dipole moment: 18 3.689606e-01 -6.089373e-04 1.012889e-02 3.691001e-01 9.378044e-01 -1.547765e-03 2.574508e-02 9.381590e-01 < Electronic dipole moment: 19 2.331117e-02 2.778547e-02 1.898999e-02 4.093975e-02 5.925109e-02 7.062364e-02 4.826776e-02 1.040585e-01 < Electronic dipole moment: 20 3.816164e-01 -2.854798e-02 1.592579e-02 3.830140e-01 9.699723e-01 -7.256173e-02 4.047934e-02 9.735246e-01 < Electronic dipole moment: 21 1.467264e-02 -4.423633e-02 9.404448e-03 4.754559e-02 3.729414e-02 -1.124376e-01 2.390373e-02 1.208489e-01 < Electronic dipole moment: 22 6.784604e-02 2.986248e-03 -1.037019e-02 6.869893e-02 1.724475e-01 7.590286e-03 -2.635839e-02 1.746153e-01 < Electronic dipole moment: 23 7.661597e-02 -4.144393e-02 8.458362e-03 8.751657e-02 1.947384e-01 -1.053400e-01 2.149902e-02 2.224450e-01 < Electronic dipole moment: 24 1.224482e-01 -1.359828e-04 -9.813326e-03 1.228409e-01 3.112323e-01 -3.456338e-04 -2.494299e-02 3.122304e-01 < Electronic dipole moment: 25 1.443498e-01 -2.247364e-02 -2.017806e-04 1.460889e-01 3.669007e-01 -5.712231e-02 -5.128753e-04 3.713210e-01 < Electronic dipole moment: 26 -2.617824e-01 -2.652705e-02 -3.833218e-03 2.631510e-01 -6.653847e-01 -6.742506e-02 -9.743069e-03 6.688631e-01 < Electronic dipole moment: 27 2.929469e-01 -2.977677e-02 8.285646e-03 2.945729e-01 7.445970e-01 -7.568502e-02 2.106002e-02 7.487299e-01 < Electronic dipole moment: 28 -1.242180e-01 -4.154334e-02 1.773999e-03 1.309928e-01 -3.157307e-01 -1.055927e-01 4.509057e-03 3.329505e-01 < Electronic dipole moment: 29 -1.670641e-01 1.070993e-02 1.332764e-02 1.679368e-01 -4.246348e-01 2.722192e-02 3.387549e-02 4.268527e-01 < Electronic dipole moment: 30 1.885299e-01 3.703618e-02 8.146604e-03 1.923059e-01 4.791953e-01 9.413660e-02 2.070661e-02 4.887930e-01 < Electronic dipole moment: 31 4.231357e-01 2.190558e-03 5.442462e-03 4.231764e-01 1.075504e+00 5.567845e-03 1.383336e-02 1.075607e+00 < Electronic dipole moment: 32 2.388705e-01 -2.633959e-02 6.551164e-03 2.404076e-01 6.071483e-01 -6.694857e-02 1.665140e-02 6.110552e-01 < Electronic dipole moment: 33 1.458888e-01 -3.420305e-02 1.481539e-02 1.505752e-01 3.708124e-01 -8.693551e-02 3.765698e-02 3.827240e-01 < Electronic dipole moment: 34 2.060375e-01 8.732491e-03 -3.218129e-03 2.062476e-01 5.236951e-01 2.219578e-02 -8.179670e-03 5.242291e-01 < Electronic dipole moment: 35 1.266853e-01 -3.946250e-03 2.275450e-03 1.267672e-01 3.220021e-01 -1.003037e-02 5.783617e-03 3.222102e-01 < Electronic dipole moment: 36 1.665932e-01 -2.799273e-02 5.272645e-04 1.689295e-01 4.234377e-01 -7.115044e-02 1.340173e-03 4.293759e-01 < Electronic dipole moment: 37 1.740333e-01 -2.432848e-02 -1.231753e-03 1.757299e-01 4.423487e-01 -6.183683e-02 -3.130805e-03 4.466609e-01 < Electronic dipole moment: 38 -4.209255e-01 -1.313511e-01 -2.117660e-02 4.414519e-01 -1.069886e+00 -3.338613e-01 -5.382555e-02 1.122059e+00 < Electronic dipole moment: 39 7.569553e-01 9.114481e-02 -1.588285e-02 7.625883e-01 1.923989e+00 2.316670e-01 -4.037018e-02 1.938307e+00 < Electronic dipole moment: 40 5.243141e-01 -7.645572e-02 3.138416e-02 5.307878e-01 1.332674e+00 -1.943311e-01 7.977060e-02 1.349128e+00 < Electronic dipole moment: 41 -1.631692e-01 4.671799e-02 2.647107e-02 1.717774e-01 -4.147348e-01 1.187453e-01 6.728277e-02 4.366146e-01 < Electronic dipole moment: 42 2.834721e-01 -1.868321e-02 4.885658e-03 2.841291e-01 7.205143e-01 -4.748801e-02 1.241811e-02 7.221843e-01 < Electronic dipole moment: 43 1.036760e-01 -6.268737e-02 -1.689644e-02 1.223270e-01 2.635181e-01 -1.593354e-01 -4.294648e-02 3.109244e-01 < Electronic dipole moment: 44 1.368675e-01 -6.439978e-02 -1.883371e-02 1.524295e-01 3.478827e-01 -1.636879e-01 -4.787053e-02 3.874373e-01 < Electronic dipole moment: 45 -2.730935e-01 -1.284525e-01 -3.693840e-02 3.040470e-01 -6.941347e-01 -3.264937e-01 -9.388806e-02 7.728105e-01 < Electronic dipole moment: 46 4.811982e-01 1.826439e-02 -3.221010e-02 4.826207e-01 1.223084e+00 4.642346e-02 -8.186993e-02 1.226700e+00 < Electronic dipole moment: 47 -7.839824e-02 -1.131090e-02 9.597335e-03 7.978928e-02 -1.992685e-01 -2.874943e-02 2.439400e-02 2.028042e-01 < Electronic dipole moment: 48 3.453524e-01 -8.931352e-02 1.392966e-02 3.569863e-01 8.777983e-01 -2.270124e-01 3.540567e-02 9.073688e-01 < Electronic dipole moment: 49 2.311214e-01 -5.332580e-02 -1.162363e-02 2.374781e-01 5.874521e-01 -1.355407e-01 -2.954434e-02 6.036092e-01 > Electronic dipole moment: 0 6.939098e+00 -1.472922e-01 1.495293e-02 6.940677e+00 1.763743e+01 -3.743795e-01 3.800657e-02 1.764145e+01 > Electronic dipole moment: 1 8.248820e+00 -1.739782e-01 2.356710e-02 8.250688e+00 2.096641e+01 -4.422085e-01 5.990160e-02 2.097116e+01 > Electronic dipole moment: 2 6.940295e+00 -1.473166e-01 1.496080e-02 6.941874e+00 1.764047e+01 -3.744415e-01 3.802658e-02 1.764449e+01 > Electronic dipole moment: 3 8.162611e+00 -1.627204e-01 2.032774e-02 8.164258e+00 2.074729e+01 -4.135940e-01 5.166798e-02 2.075148e+01 > Electronic dipole moment: 4 8.026042e+00 -1.717438e-01 2.171074e-02 8.027909e+00 2.040017e+01 -4.365293e-01 5.518321e-02 2.040491e+01 > Electronic dipole moment: 5 6.939860e+00 -1.473063e-01 1.495711e-02 6.941439e+00 1.763937e+01 -3.744154e-01 3.801718e-02 1.764338e+01 > Electronic dipole moment: 6 7.264342e+00 -1.644583e-01 1.565582e-02 7.266220e+00 1.846412e+01 -4.180113e-01 3.979313e-02 1.846889e+01 > Electronic dipole moment: 7 7.083085e+00 -1.507890e-01 1.583987e-02 7.084707e+00 1.800341e+01 -3.832675e-01 4.026093e-02 1.800753e+01 > Electronic dipole moment: 8 7.010830e+00 -1.481175e-01 1.506158e-02 7.012410e+00 1.781976e+01 -3.764773e-01 3.828274e-02 1.782377e+01 > Electronic dipole moment: 9 7.301316e+00 -2.663469e-01 -1.984018e-02 7.306199e+00 1.855810e+01 -6.769865e-01 -5.042872e-02 1.857051e+01 > Electronic dipole moment: 10 6.956886e+00 -1.495019e-01 1.486945e-02 6.958508e+00 1.768264e+01 -3.799959e-01 3.779439e-02 1.768677e+01 > Electronic dipole moment: 11 6.941031e+00 -1.483425e-01 1.494314e-02 6.942632e+00 1.764235e+01 -3.770492e-01 3.798167e-02 1.764642e+01 > Electronic dipole moment: 12 7.096662e+00 6.505019e-02 4.058081e-02 7.097076e+00 1.803792e+01 1.653411e-01 1.031462e-01 1.803897e+01 > Electronic dipole moment: 13 7.060142e+00 -3.203127e-01 1.351009e-02 7.067417e+00 1.794509e+01 -8.141538e-01 3.433924e-02 1.796359e+01 > Electronic dipole moment: 14 7.168661e+00 -1.995955e-01 2.550381e-02 7.171485e+00 1.822092e+01 -5.073213e-01 6.482422e-02 1.822810e+01 > Electronic dipole moment: 15 6.939152e+00 -1.472740e-01 1.495668e-02 6.940731e+00 1.763757e+01 -3.743331e-01 3.801611e-02 1.764158e+01 > Electronic dipole moment: 16 7.995935e+00 -1.803916e-01 1.419858e-02 7.997982e+00 2.032364e+01 -4.585098e-01 3.608920e-02 2.032885e+01 > Electronic dipole moment: 17 7.020877e+00 -1.291020e-01 2.078796e-02 7.022095e+00 1.784529e+01 -3.281445e-01 5.283774e-02 1.784839e+01 > Electronic dipole moment: 18 7.111836e+00 -1.394264e-01 1.836656e-02 7.113226e+00 1.807649e+01 -3.543867e-01 4.668315e-02 1.808002e+01 > Electronic dipole moment: 19 6.939414e+00 -1.473247e-01 1.494514e-02 6.940994e+00 1.763824e+01 -3.744621e-01 3.798676e-02 1.764225e+01 > Electronic dipole moment: 20 6.939416e+00 -1.473187e-01 1.494253e-02 6.940995e+00 1.763824e+01 -3.744469e-01 3.798013e-02 1.764225e+01 > Electronic dipole moment: 21 7.047291e+00 -5.015422e-01 1.001962e-03 7.065116e+00 1.791243e+01 -1.274793e+00 2.546734e-03 1.795774e+01 > Electronic dipole moment: 22 6.939201e+00 -1.472979e-01 1.495061e-02 6.940781e+00 1.763769e+01 -3.743939e-01 3.800067e-02 1.764171e+01 > Electronic dipole moment: 23 6.939191e+00 -1.473021e-01 1.495302e-02 6.940770e+00 1.763767e+01 -3.744048e-01 3.800680e-02 1.764168e+01 > Electronic dipole moment: 24 6.939236e+00 -1.472416e-01 1.495839e-02 6.940814e+00 1.763778e+01 -3.742509e-01 3.802043e-02 1.764179e+01 > Electronic dipole moment: 25 6.955600e+00 -1.159914e-01 1.792676e-02 6.956590e+00 1.767938e+01 -2.948208e-01 4.556528e-02 1.768189e+01 > Electronic dipole moment: 26 7.093287e+00 1.559226e-01 4.413640e-02 7.095138e+00 1.802934e+01 3.963158e-01 1.121836e-01 1.803405e+01 > Electronic dipole moment: 27 6.942939e+00 -1.474522e-01 1.489655e-02 6.944521e+00 1.764719e+01 -3.747862e-01 3.786326e-02 1.765121e+01 > Electronic dipole moment: 28 6.940000e+00 -1.474500e-01 1.492980e-02 6.941583e+00 1.763972e+01 -3.747807e-01 3.794778e-02 1.764375e+01 > Electronic dipole moment: 29 6.940760e+00 -1.476948e-01 1.483615e-02 6.942347e+00 1.764166e+01 -3.754027e-01 3.770974e-02 1.764569e+01 > Electronic dipole moment: 30 7.101037e+00 -2.030824e-01 -4.915419e-03 7.103942e+00 1.804904e+01 -5.161840e-01 -1.249375e-02 1.805642e+01 > Electronic dipole moment: 31 6.238461e+00 -1.409077e-01 9.021868e-03 6.240059e+00 1.585659e+01 -3.581517e-01 2.293130e-02 1.586065e+01 > Electronic dipole moment: 32 6.248249e+00 -1.364538e-01 9.785023e-03 6.249746e+00 1.588147e+01 -3.468311e-01 2.487105e-02 1.588527e+01 > Electronic dipole moment: 33 6.331302e+00 -2.482164e-01 -2.808769e-02 6.336228e+00 1.609257e+01 -6.309033e-01 -7.139179e-02 1.610509e+01 > Electronic dipole moment: 34 6.343223e+00 -2.436965e-01 -2.609635e-02 6.347956e+00 1.612287e+01 -6.194148e-01 -6.633032e-02 1.613490e+01 > Electronic dipole moment: 35 6.333524e+00 -3.625913e-01 7.663170e-03 6.343899e+00 1.609821e+01 -9.216153e-01 1.947784e-02 1.612459e+01 > Electronic dipole moment: 36 6.191169e+00 -4.668396e-01 4.211244e-03 6.208746e+00 1.573639e+01 -1.186588e+00 1.070392e-02 1.578106e+01 > Electronic dipole moment: 37 6.264846e+00 1.297799e-01 4.459701e-02 6.266349e+00 1.592365e+01 3.298676e-01 1.133543e-01 1.592747e+01 > Electronic dipole moment: 38 6.261633e+00 2.024991e-01 4.994581e-02 6.265106e+00 1.591549e+01 5.147015e-01 1.269496e-01 1.592431e+01 > Electronic dipole moment: 39 6.818465e+00 -1.398534e-01 1.311617e-02 6.819912e+00 1.733081e+01 -3.554719e-01 3.333798e-02 1.733449e+01 > Electronic dipole moment: 40 6.937189e+00 -1.573687e-01 1.415750e-02 6.938988e+00 1.763258e+01 -3.999914e-01 3.598478e-02 1.763715e+01 > Electronic dipole moment: 41 6.901834e+00 -1.500251e-01 1.213185e-02 6.903475e+00 1.754272e+01 -3.813258e-01 3.083611e-02 1.754689e+01 > Electronic dipole moment: 42 6.674283e+00 -1.220050e-01 6.809565e-03 6.675402e+00 1.696434e+01 -3.101058e-01 1.730819e-02 1.696718e+01 > Electronic dipole moment: 43 7.528491e+00 -1.581599e-01 1.712417e-02 7.530172e+00 1.913552e+01 -4.020025e-01 4.352530e-02 1.913979e+01 > Electronic dipole moment: 44 7.362170e+00 -1.570356e-01 1.573538e-02 7.363861e+00 1.871277e+01 -3.991448e-01 3.999535e-02 1.871707e+01 > Electronic dipole moment: 45 7.359551e+00 -1.447732e-01 1.346920e-02 7.360987e+00 1.870612e+01 -3.679768e-01 3.423529e-02 1.870977e+01 > Electronic dipole moment: 46 6.423416e+00 -1.461295e-01 8.678971e-03 6.425084e+00 1.632670e+01 -3.714243e-01 2.205975e-02 1.633094e+01 > Electronic dipole moment: 47 6.486439e+00 -2.503368e-01 -2.777869e-02 6.491327e+00 1.648689e+01 -6.362929e-01 -7.060639e-02 1.649931e+01 > Electronic dipole moment: 48 6.340619e+00 -4.871163e-01 2.378671e-03 6.359304e+00 1.611625e+01 -1.238126e+00 6.045980e-03 1.616374e+01 > Electronic dipole moment: 49 6.402949e+00 2.407224e-01 5.256961e-02 6.407688e+00 1.627468e+01 6.118555e-01 1.336186e-01 1.628672e+01 < Transition dipole moment: 0 -> 1 1.811567e-02 2.223908e-02 6.033716e-01 6.040530e-01 4.604545e-02 5.652612e-02 1.533618e+00 1.535350e+00 < Transition dipole moment: 0 -> 2 7.607239e-02 6.038154e-01 -1.916294e-02 6.088902e-01 1.933568e-01 1.534746e+00 -4.870736e-02 1.547645e+00 < Transition dipole moment: 0 -> 3 -4.746991e-03 -9.692722e-03 1.859337e-03 1.095171e-02 -1.206565e-02 -2.463645e-02 4.725964e-03 2.783647e-02 < Transition dipole moment: 0 -> 4 -1.400288e-03 3.721136e-02 -9.492634e-03 3.842859e-02 -3.559179e-03 9.458187e-02 -2.412787e-02 9.767575e-02 < Transition dipole moment: 0 -> 5 7.528975e-01 -6.459152e-02 -6.726167e-03 7.556930e-01 1.913675e+00 -1.641753e-01 -1.709622e-02 1.920780e+00 < Transition dipole moment: 0 -> 6 7.839048e-02 6.019610e-03 8.904229e-03 7.912388e-02 1.992488e-01 1.530033e-02 2.263230e-02 2.011129e-01 < Transition dipole moment: 0 -> 7 -1.424728e-03 -1.822414e-02 3.318477e-02 3.788639e-02 -3.621297e-03 -4.632116e-02 8.434729e-02 9.629761e-02 < Transition dipole moment: 0 -> 8 -1.255020e-03 -3.152104e-03 2.089147e-03 3.984390e-03 -3.189942e-03 -8.011851e-03 5.310083e-03 1.012731e-02 < Transition dipole moment: 0 -> 9 5.826239e-02 1.569150e-01 8.788965e-03 1.676129e-01 1.480883e-01 3.988382e-01 2.233932e-02 4.260295e-01 < Transition dipole moment: 0 -> 10 -3.649265e-02 -4.627285e-02 -1.166794e-01 1.307172e-01 -9.275509e-02 -1.176139e-01 -2.965695e-01 3.322499e-01 < Transition dipole moment: 0 -> 11 1.218785e-01 5.954985e-01 -6.048017e-02 6.108442e-01 3.097842e-01 1.513606e+00 -1.537253e-01 1.552611e+00 < Transition dipole moment: 0 -> 12 -1.171452e-02 -7.607288e-02 -7.344751e-01 7.384971e-01 -2.977536e-02 -1.933580e-01 -1.866850e+00 1.877073e+00 < Transition dipole moment: 0 -> 13 -6.730509e-01 -5.323113e-02 -3.027325e-02 6.758310e-01 -1.710725e+00 -1.353001e-01 -7.694695e-02 1.717791e+00 < Transition dipole moment: 0 -> 14 2.788758e-01 1.064358e-02 -4.818375e-02 2.832078e-01 7.088318e-01 2.705328e-02 -1.224709e-01 7.198427e-01 < Transition dipole moment: 0 -> 15 3.417557e-02 1.746027e-02 2.182353e-02 4.414858e-02 8.686566e-02 4.437958e-02 5.546988e-02 1.122145e-01 < Transition dipole moment: 0 -> 16 -6.760662e-02 3.614635e-02 -9.400422e-03 7.723718e-02 -1.718389e-01 9.187487e-02 -2.389349e-02 1.963174e-01 < Transition dipole moment: 0 -> 17 1.941708e-01 -1.257708e-02 3.250073e-03 1.946049e-01 4.935331e-01 -3.196775e-02 8.260863e-03 4.946363e-01 < Transition dipole moment: 0 -> 18 4.961068e-02 -4.410529e-02 -8.896417e-01 8.921148e-01 1.260978e-01 -1.121045e-01 -2.261244e+00 2.267530e+00 < Transition dipole moment: 0 -> 19 1.369307e-01 1.143401e-02 -4.544777e-02 1.447282e-01 3.480431e-01 2.906236e-02 -1.155167e-01 3.678624e-01 < Transition dipole moment: 0 -> 20 1.825709e-01 -9.618440e-01 6.588422e-02 9.812322e-01 4.640490e-01 -2.444764e+00 1.674610e-01 2.494044e+00 < Transition dipole moment: 0 -> 21 -1.225673e-02 8.341237e-03 5.184223e-03 1.570605e-02 -3.115352e-02 2.120131e-02 1.317698e-02 3.992080e-02 < Transition dipole moment: 0 -> 22 -3.579727e-02 1.528628e-03 7.588174e-03 3.662460e-02 -9.098760e-02 3.885385e-03 1.928722e-02 9.309048e-02 < Transition dipole moment: 0 -> 23 5.431576e-03 -5.739525e-02 8.639144e-01 8.658359e-01 1.380569e-02 -1.458842e-01 2.195852e+00 2.200736e+00 < Transition dipole moment: 0 -> 24 4.232354e-02 8.159927e-01 9.110275e-02 8.221527e-01 1.075757e-01 2.074047e+00 2.315601e-01 2.089704e+00 < Transition dipole moment: 0 -> 25 8.039252e-01 2.042512e-01 3.151769e-03 8.294722e-01 2.043374e+00 5.191547e-01 8.011000e-03 2.108309e+00 < Transition dipole moment: 0 -> 26 -1.971983e-02 6.999882e-02 -1.356632e-01 1.539260e-01 -5.012283e-02 1.779193e-01 -3.448216e-01 3.912410e-01 < Transition dipole moment: 0 -> 27 2.269159e-02 -8.647885e-02 1.320995e-01 1.595111e-01 5.767628e-02 -2.198074e-01 3.357635e-01 4.054368e-01 < Transition dipole moment: 0 -> 28 -9.137149e-02 2.938256e-01 3.811951e-01 4.898897e-01 -2.322432e-01 7.468305e-01 9.689015e-01 1.245176e+00 < Transition dipole moment: 0 -> 29 1.494332e-02 -5.356020e-02 7.009222e-01 7.031244e-01 3.798213e-02 -1.361365e-01 1.781567e+00 1.787164e+00 < Transition dipole moment: 0 -> 30 1.713802e-01 -7.857566e-01 8.492151e-02 8.087004e-01 4.356050e-01 -1.997194e+00 2.158490e-01 2.055512e+00 < Transition dipole moment: 0 -> 31 -8.744140e-03 -4.570735e-02 -2.280263e-01 2.327265e-01 -2.222539e-02 -1.161765e-01 -5.795852e-01 5.915318e-01 < Transition dipole moment: 0 -> 32 7.488184e-02 -1.881677e-02 -1.168956e-02 7.808974e-02 1.903307e-01 -4.782748e-02 -2.971190e-02 1.984844e-01 < Transition dipole moment: 0 -> 33 -4.406041e-03 2.996212e-03 2.026076e-03 5.700480e-03 -1.119904e-02 7.615612e-03 5.149772e-03 1.448918e-02 < Transition dipole moment: 0 -> 34 1.038593e-04 2.234302e-03 2.187975e-03 3.128918e-03 2.639840e-04 5.679031e-03 5.561280e-03 7.952919e-03 < Transition dipole moment: 0 -> 35 1.000005e+00 -1.815330e-02 -4.598099e-03 1.000180e+00 2.541759e+00 -4.614109e-02 -1.168720e-02 2.542204e+00 < Transition dipole moment: 0 -> 36 -8.595872e-03 -5.865407e-03 -3.477759e-03 1.097209e-02 -2.184853e-02 -1.490838e-02 -8.839582e-03 2.788828e-02 < Transition dipole moment: 0 -> 37 1.693829e-01 3.075458e-02 7.093665e-03 1.722984e-01 4.305284e-01 7.817037e-02 1.803030e-02 4.379389e-01 < Transition dipole moment: 0 -> 38 -1.348962e-02 2.127656e-02 2.267161e-01 2.281115e-01 -3.428719e-02 5.407964e-02 5.762549e-01 5.798016e-01 < Transition dipole moment: 0 -> 39 6.659232e-03 1.559560e-02 -2.109105e-01 2.115912e-01 1.692608e-02 3.964008e-02 -5.360812e-01 5.378112e-01 < Transition dipole moment: 0 -> 40 1.102480e-02 -5.425127e-02 -2.774942e-02 6.192557e-02 2.802226e-02 -1.378930e-01 -7.053199e-02 1.573991e-01 < Transition dipole moment: 0 -> 41 -3.797894e-02 3.305241e-01 -1.414139e-02 3.329993e-01 -9.653285e-02 8.401086e-01 -3.594384e-02 8.464000e-01 < Transition dipole moment: 0 -> 42 6.197460e-02 5.633170e-03 3.519172e-03 6.232951e-02 1.575237e-01 1.431809e-02 8.944846e-03 1.584258e-01 < Transition dipole moment: 0 -> 43 7.480806e-01 4.911432e-03 3.694477e-03 7.481059e-01 1.901432e+00 1.248362e-02 9.390426e-03 1.901496e+00 < Transition dipole moment: 0 -> 44 5.968931e-02 3.735013e-03 1.107801e-03 5.981631e-02 1.517151e-01 9.493457e-03 2.815749e-03 1.520379e-01 < Transition dipole moment: 0 -> 45 8.856151e-03 -2.238112e-03 -1.562266e-02 1.809719e-02 2.251010e-02 -5.688714e-03 -3.970886e-02 4.599847e-02 < Transition dipole moment: 0 -> 46 7.545008e-03 -1.573242e-03 -6.137654e-02 6.185856e-02 1.917750e-02 -3.998782e-03 -1.560036e-01 1.572288e-01 < Transition dipole moment: 0 -> 47 3.860362e-03 7.398506e-03 2.020809e-02 2.186338e-02 9.812063e-03 1.880513e-02 5.136385e-02 5.557117e-02 < Transition dipole moment: 0 -> 48 1.924047e-02 -6.142614e-02 8.117262e-04 6.437411e-02 4.890440e-02 -1.561297e-01 2.063203e-03 1.636227e-01 < Transition dipole moment: 0 -> 49 9.893189e-02 1.005440e-02 3.090074e-03 9.948949e-02 2.514598e-01 2.555574e-02 7.854187e-03 2.528771e-01 > Transition dipole moment: 0 -> 1 -1.088033e-03 3.902811e-04 7.192458e-03 7.284750e-03 -2.765504e-03 9.919957e-04 1.828141e-02 1.851599e-02 > Transition dipole moment: 0 -> 2 1.762809e-06 1.054046e-05 2.167976e-04 2.170609e-04 4.480614e-06 2.679117e-05 5.510447e-04 5.517138e-04 > Transition dipole moment: 0 -> 3 -3.047121e-02 -4.703551e-03 6.058196e-03 3.142164e-02 -7.745010e-02 -1.195524e-02 1.539840e-02 7.986587e-02 > Transition dipole moment: 0 -> 4 -1.356495e-01 4.630525e-03 1.900278e-03 1.357418e-01 -3.447866e-01 1.176962e-02 4.830026e-03 3.450212e-01 > Transition dipole moment: 0 -> 5 -2.166340e-03 1.951727e-04 2.896558e-04 2.194316e-03 -5.506289e-03 4.960796e-04 7.362317e-04 5.577397e-03 > Transition dipole moment: 0 -> 6 -7.447119e-03 -1.263575e-02 -1.697686e-01 1.704009e-01 -1.892869e-02 -3.211687e-02 -4.315087e-01 4.331161e-01 > Transition dipole moment: 0 -> 7 -4.729813e-02 8.708200e-03 -5.256922e-03 4.837956e-02 -1.202199e-01 2.213404e-02 -1.336176e-02 1.229686e-01 > Transition dipole moment: 0 -> 8 1.687185e-04 2.659780e-03 8.286664e-03 8.704694e-03 4.288397e-04 6.760488e-03 2.106260e-02 2.212513e-02 > Transition dipole moment: 0 -> 9 -1.128995e-02 2.305393e-02 4.641498e-01 4.648592e-01 -2.869619e-02 5.859726e-02 1.179751e+00 1.181554e+00 > Transition dipole moment: 0 -> 10 2.869612e-03 2.122775e-02 2.548202e-02 3.328942e-02 7.293828e-03 5.395557e-02 6.476885e-02 8.461328e-02 > Transition dipole moment: 0 -> 11 -1.218791e-02 -1.463000e-02 6.570301e-05 1.904170e-02 -3.097859e-02 -3.718575e-02 1.670004e-04 4.839918e-02 > Transition dipole moment: 0 -> 12 -4.088923e-03 -4.931234e-02 1.566523e-01 1.642813e-01 -1.039301e-02 -1.253395e-01 3.981704e-01 4.175616e-01 > Transition dipole moment: 0 -> 13 6.384949e-02 1.886954e-01 1.033607e-01 2.244240e-01 1.622893e-01 4.796159e-01 2.627167e-01 5.704290e-01 > Transition dipole moment: 0 -> 14 -7.294641e-03 -1.544216e-01 3.467117e-01 3.796159e-01 -1.854113e-02 -3.925006e-01 8.812535e-01 9.648877e-01 > Transition dipole moment: 0 -> 15 6.452207e-04 -1.913011e-03 -4.138308e-04 2.060868e-03 1.639988e-03 -4.862391e-03 -1.051853e-03 5.238206e-03 > Transition dipole moment: 0 -> 16 6.984234e-04 -1.630415e-03 8.174051e-02 8.175975e-02 1.775216e-03 -4.144103e-03 2.077637e-01 2.078126e-01 > Transition dipole moment: 0 -> 17 9.371746e-02 -6.589740e-03 -1.185173e-03 9.395633e-02 2.382061e-01 -1.674945e-02 -3.012410e-03 2.388132e-01 > Transition dipole moment: 0 -> 18 5.537865e-01 -1.622275e-02 1.264993e-04 5.540240e-01 1.407585e+00 -4.123412e-02 3.215292e-04 1.408189e+00 > Transition dipole moment: 0 -> 19 -4.346216e-04 -1.410946e-03 4.376111e-03 4.618443e-03 -1.104698e-03 -3.586268e-03 1.112297e-02 1.173891e-02 > Transition dipole moment: 0 -> 20 -4.599188e-03 4.877462e-03 1.037495e-03 6.783699e-03 -1.168997e-02 1.239727e-02 2.637050e-03 1.724245e-02 > Transition dipole moment: 0 -> 21 -5.458038e-03 1.610070e-02 1.753814e-01 1.762035e-01 -1.387295e-02 4.092390e-02 4.457751e-01 4.478646e-01 > Transition dipole moment: 0 -> 22 -1.932677e-03 1.988827e-03 -2.035376e-04 2.780666e-03 -4.912376e-03 5.055096e-03 -5.173412e-04 7.067749e-03 > Transition dipole moment: 0 -> 23 2.976506e-04 -4.433524e-04 1.042375e-03 1.171197e-03 7.565525e-04 -1.126890e-03 2.649454e-03 2.976887e-03 > Transition dipole moment: 0 -> 24 -9.142522e-04 3.538557e-03 2.219296e-03 4.275806e-03 -2.323798e-03 8.994117e-03 5.640889e-03 1.086802e-02 > Transition dipole moment: 0 -> 25 -4.540748e-03 6.037532e-02 -6.291148e-03 6.087180e-02 -1.154143e-02 1.534588e-01 -1.599051e-02 1.547207e-01 > Transition dipole moment: 0 -> 26 -4.582868e-03 1.829247e-01 -1.361453e-02 1.834879e-01 -1.164849e-02 4.649484e-01 -3.460469e-02 4.663799e-01 > Transition dipole moment: 0 -> 27 6.965080e-02 -5.000173e-03 7.058700e-05 6.983008e-02 1.770347e-01 -1.270917e-02 1.794143e-04 1.774904e-01 > Transition dipole moment: 0 -> 28 -8.487452e-04 -3.504598e-05 3.558874e-03 3.658850e-03 -2.157296e-03 -8.907802e-05 9.045758e-03 9.299870e-03 > Transition dipole moment: 0 -> 29 9.247099e-04 7.061703e-04 3.462226e-03 3.652502e-03 2.350379e-03 1.794906e-03 8.800102e-03 9.283736e-03 > Transition dipole moment: 0 -> 30 4.311147e-02 -1.511833e-02 5.057801e-03 4.596460e-02 1.095785e-01 -3.842698e-02 1.285565e-02 1.168304e-01 > Transition dipole moment: 0 -> 31 -9.072186e-04 6.779522e-03 -2.462840e-02 2.556057e-02 -2.305920e-03 1.723183e-02 -6.259915e-02 6.496851e-02 > Transition dipole moment: 0 -> 32 -1.753366e-02 -2.376557e-02 -7.230920e-03 3.040589e-02 -4.456613e-02 -6.040607e-02 -1.837917e-02 7.728407e-02 > Transition dipole moment: 0 -> 33 1.201022e-03 -1.111957e-02 5.419114e-02 5.533323e-02 3.052695e-03 -2.826314e-02 1.377402e-01 1.406431e-01 > Transition dipole moment: 0 -> 34 2.316309e-02 4.993130e-02 1.495960e-02 5.703905e-02 5.887473e-02 1.269127e-01 3.802351e-02 1.449788e-01 > Transition dipole moment: 0 -> 35 6.237739e-02 1.049522e-02 -8.406009e-03 6.381026e-02 1.585475e-01 2.667620e-02 -2.136595e-02 1.621895e-01 > Transition dipole moment: 0 -> 36 9.673081e-03 -1.085660e-02 3.257798e-02 3.567575e-02 2.458652e-02 -2.759473e-02 8.280498e-02 9.067872e-02 > Transition dipole moment: 0 -> 37 -2.574372e-02 3.768058e-02 2.123508e-02 5.033383e-02 -6.543402e-02 9.577451e-02 5.397419e-02 1.279358e-01 > Transition dipole moment: 0 -> 38 1.977337e-02 -3.145040e-02 1.558640e-02 4.028709e-02 5.025891e-02 -7.993896e-02 3.961667e-02 1.023996e-01 > Transition dipole moment: 0 -> 39 9.526283e-02 -2.702340e-03 3.296239e-03 9.535814e-02 2.421340e-01 -6.868665e-03 8.378206e-03 2.423763e-01 > Transition dipole moment: 0 -> 40 -2.113042e-02 2.839761e-03 2.180907e-02 3.049909e-02 -5.370819e-02 7.217954e-03 5.543313e-02 7.752097e-02 > Transition dipole moment: 0 -> 41 8.025330e-02 -2.057514e-02 -2.684018e-03 8.289229e-02 2.039836e-01 -5.229680e-02 -6.822094e-03 2.106912e-01 > Transition dipole moment: 0 -> 42 2.175491e-01 -1.884254e-02 -2.080621e-03 2.183735e-01 5.529547e-01 -4.789298e-02 -5.288413e-03 5.550501e-01 > Transition dipole moment: 0 -> 43 -4.352286e-02 2.861039e-03 9.514554e-04 4.362717e-02 -1.106241e-01 7.272037e-03 2.418359e-03 1.108892e-01 > Transition dipole moment: 0 -> 44 -1.379098e-03 3.072639e-03 7.306458e-02 7.314216e-02 -3.505318e-03 7.809871e-03 1.857117e-01 1.859089e-01 > Transition dipole moment: 0 -> 45 -9.594009e-03 8.775546e-02 3.245760e-03 8.833799e-02 -2.438554e-02 2.230522e-01 8.249902e-03 2.245328e-01 > Transition dipole moment: 0 -> 46 2.627874e-01 -2.960576e-03 1.757727e-03 2.628099e-01 6.679390e-01 -7.525036e-03 4.467696e-03 6.679963e-01 > Transition dipole moment: 0 -> 47 -5.927510e-02 -4.514107e-03 1.875001e-03 5.947630e-02 -1.506623e-01 -1.147372e-02 4.765778e-03 1.511737e-01 > Transition dipole moment: 0 -> 48 7.153388e-03 -1.601759e-03 -3.394638e-02 3.472885e-02 1.818210e-02 -4.071267e-03 -8.628310e-02 8.827195e-02 > Transition dipole moment: 0 -> 49 1.580428e-02 -3.460412e-02 2.172034e-03 3.810430e-02 4.017049e-02 -8.795491e-02 5.520762e-03 9.685150e-02 < Core kinetic: 2.776338e-02 7.554861e-01 < Core repulsion: 2.665645e+01 7.253647e+02 > Core kinetic: 8.858285e-02 2.410481e+00 > Core repulsion: 2.661203e+01 7.241559e+02 < (inc. core rep.): -4.940742e+00 -1.344455e+02 < Total: -4.912979e+00 -1.336900e+02 < Error: 1.413228e-05 3.845621e-04 > (inc. core rep.): 1.265490e+01 3.443600e+02 > Total: 1.274348e+01 3.467705e+02 > Error: 3.173931e-03 8.636774e-02 < Atom coordinates: 0 C -8.765739e-04 3.782782e-02 -5.786464e-06 -4.638629e-04 2.001762e-02 -3.062065e-06 < Atom coordinates: 1 C 2.823750e+00 -2.841227e-02 3.770325e-03 1.494264e+00 -1.503512e-02 1.995170e-03 < Atom coordinates: 2 H -6.648289e-01 1.973676e+00 1.870621e-03 -3.518123e-01 1.044424e+00 9.898897e-04 < Atom coordinates: 3 H -6.987609e-01 -9.866057e-01 -1.743218e+00 -3.697683e-01 -5.220892e-01 -9.224713e-01 < Atom coordinates: 4 H -7.025031e-01 -9.873248e-01 1.708548e+00 -3.717486e-01 -5.224698e-01 9.041246e-01 < Atom coordinates: 5 H 3.502879e+00 9.858189e-01 -1.706946e+00 1.853644e+00 5.216729e-01 -9.032767e-01 < Atom coordinates: 6 H 3.461383e+00 9.934000e-01 1.724601e+00 1.831685e+00 5.256847e-01 9.126195e-01 < Atom coordinates: 7 H 3.518292e+00 -1.971578e+00 1.536911e-05 1.861800e+00 -1.043314e+00 8.132981e-06 > Atom coordinates: 0 C -1.020984e-03 3.776058e-02 -2.080508e-05 -5.402816e-04 1.998204e-02 -1.100957e-05 > Atom coordinates: 1 C 2.823972e+00 -2.837762e-02 3.779025e-03 1.494382e+00 -1.501679e-02 1.999774e-03 > Atom coordinates: 2 H -6.672918e-01 1.978159e+00 1.921666e-03 -3.531156e-01 1.046797e+00 1.016902e-03 > Atom coordinates: 3 H -7.011329e-01 -9.884746e-01 -1.747151e+00 -3.710236e-01 -5.230782e-01 -9.245527e-01 > Atom coordinates: 4 H -7.048979e-01 -9.892029e-01 1.712521e+00 -3.730159e-01 -5.234636e-01 9.062270e-01 > Atom coordinates: 5 H 3.504971e+00 9.884726e-01 -1.711968e+00 1.854751e+00 5.230772e-01 -9.059344e-01 > Atom coordinates: 6 H 3.463398e+00 9.960845e-01 1.729637e+00 1.832751e+00 5.271052e-01 9.152845e-01 > Atom coordinates: 7 H 3.520482e+00 -1.977264e+00 -1.382715e-05 1.862959e+00 -1.046323e+00 -7.317015e-06 < Center of Mass: 1.409688e+00 4.008519e-03 9.965604e-04 7.459748e-01 2.121217e-03 5.273571e-04 > Center of Mass: 1.409688e+00 4.008524e-03 9.965613e-04 7.459748e-01 2.121219e-03 5.273575e-04 < Atom momenta: 0 C -7.428357e-02 2.836985e-03 -4.851667e-04 -6.189581e+00 2.363881e-01 -4.042588e-02 < Atom momenta: 1 C 7.429574e-02 -5.627901e-03 -7.730288e-04 6.190595e+00 -4.689375e-01 -6.441161e-02 < Atom momenta: 2 H -2.430059e-02 4.454962e-02 -1.360417e-04 -2.024815e+00 3.712039e+00 -1.133550e-02 < Atom momenta: 3 H -2.237459e-02 -2.130645e-02 -3.312836e-02 -1.864333e+00 -1.775332e+00 -2.760377e+00 < Atom momenta: 4 H -2.345034e-02 -2.238447e-02 3.383922e-02 -1.953969e+00 -1.865157e+00 2.819609e+00 < Atom momenta: 5 H 2.338588e-02 2.242558e-02 -3.453658e-02 1.948597e+00 1.868582e+00 -2.877715e+00 < Atom momenta: 6 H 2.259559e-02 2.258271e-02 3.511037e-02 1.882748e+00 1.881674e+00 2.925525e+00 < Atom momenta: 7 H 2.413189e-02 -4.307608e-02 1.095895e-04 2.010758e+00 -3.589258e+00 9.131405e-03 > Atom momenta: 0 C -8.652103e-02 -2.860353e-03 -1.757106e-03 -7.209251e+00 -2.383352e-01 -1.464086e-01 > Atom momenta: 1 C 9.318594e-02 -2.693303e-03 -3.518728e-05 7.764596e+00 -2.244159e-01 -2.931934e-03 > Atom momenta: 2 H -4.177537e-02 7.634241e-02 2.270027e-04 -3.480878e+00 6.361131e+00 1.891470e-02 > Atom momenta: 3 H -3.920494e-02 -3.455553e-02 -6.102534e-02 -3.266700e+00 -2.879294e+00 -5.084857e+00 > Atom momenta: 4 H -4.044168e-02 -3.569803e-02 6.201764e-02 -3.369750e+00 -2.974492e+00 5.167538e+00 > Atom momenta: 5 H 3.821619e-02 4.123922e-02 -7.015031e-02 3.184314e+00 3.436204e+00 -5.845183e+00 > Atom momenta: 6 H 3.688286e-02 4.161500e-02 7.082128e-02 3.073216e+00 3.467515e+00 5.901090e+00 > Atom momenta: 7 H 3.965803e-02 -8.338941e-02 -9.796684e-05 3.304453e+00 -6.948313e+00 -8.162958e-03 < Energy of MO: 0 occ -1.385877e+00 -3.771193e+01 < Energy of MO: 1 occ -9.500903e-01 -2.585348e+01 < Energy of MO: 2 occ -6.893140e-01 -1.875734e+01 < Energy of MO: 3 occ -6.823173e-01 -1.856695e+01 < Energy of MO: 4 occ -5.645657e-01 -1.536274e+01 < Energy of MO: 5 occ -4.969813e-01 -1.352366e+01 < Energy of MO: 6 occ -4.885768e-01 -1.329496e+01 < Energy of MO: 7 unocc 1.382245e-01 3.761309e+00 < Energy of MO: 8 unocc 1.629479e-01 4.434073e+00 < Energy of MO: 9 unocc 2.495726e-01 6.791271e+00 < Energy of MO: 10 unocc 2.547066e-01 6.930975e+00 < Energy of MO: 11 unocc 2.598871e-01 7.071944e+00 < Energy of MO: 12 unocc 2.620296e-01 7.130245e+00 < Energy of MO: 13 unocc 3.411599e-01 9.283509e+00 > Energy of MO: 0 occ -3.391481e+00 -9.228764e+01 > Energy of MO: 1 occ -2.909198e+00 -7.916393e+01 > Energy of MO: 2 occ -2.780678e+00 -7.566672e+01 > Energy of MO: 3 occ -2.776282e+00 -7.554709e+01 > Energy of MO: 4 occ -2.554023e+00 -6.949907e+01 > Energy of MO: 5 occ -2.288060e+00 -6.226178e+01 > Energy of MO: 6 occ -2.281427e+00 -6.208128e+01 > Energy of MO: 7 unocc -2.083525e+00 -5.669604e+01 > Energy of MO: 8 unocc -1.990291e+00 -5.415900e+01 > Energy of MO: 9 unocc -1.989444e+00 -5.413595e+01 > Energy of MO: 10 unocc -1.814601e+00 -4.937820e+01 > Energy of MO: 11 unocc -1.658915e+00 -4.514173e+01 > Energy of MO: 12 unocc -1.640654e+00 -4.464482e+01 > Energy of MO: 13 unocc -1.630568e+00 -4.437037e+01 < Electronic energy(SCF): -5.388153e+00 -1.466203e+02 > Electronic energy(SCF): 1.244464e+01 3.386385e+02 < Core repulsion energy: 2.661253e+01 7.241697e+02 > Core repulsion energy: 2.653413e+01 7.220363e+02 < Total Dipole moment(SCF): 1.296978e-01 -2.677152e-02 -9.085457e-03 1.327433e-01 3.296589e-01 -6.804643e-02 -2.309293e-02 3.373998e-01 > Total Dipole moment(SCF): 6.920736e+00 -1.577469e-01 1.142520e-03 6.922534e+00 1.759076e+01 -4.009526e-01 2.903996e-03 1.759533e+01 < Electronic Dipole moment(SCF): 1.573867e-01 -1.590048e-02 4.849520e-03 1.582621e-01 4.000371e-01 -4.041500e-02 1.232625e-02 4.022623e-01 > Electronic Dipole moment(SCF): 6.949529e+00 -1.473349e-01 1.498866e-02 6.951106e+00 1.766394e+01 -3.744880e-01 3.809739e-02 1.766795e+01 < Core Dipole moment: -2.768888e-02 -1.087104e-02 -1.393498e-02 3.284870e-02 -7.037814e-02 -2.763143e-02 -3.541918e-02 8.349309e-02 > Core Dipole moment: -2.879276e-02 -1.041198e-02 -1.384614e-02 3.360280e-02 -7.318391e-02 -2.646461e-02 -3.519339e-02 8.540981e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -5.060503e-02 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -5.166965e-02 < Mulliken charge(SCF): 0 2 H 1.000000e+00 2.292281e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 1.186639e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 1.451636e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 1.542846e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 1.562094e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 2.191973e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -5.425870e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.797415e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Excitation energies: 1 4.260392e-01 1.159321e+01 9.851030e-01 (6 -> 7) < Excitation energies: 2 4.339337e-01 1.180803e+01 9.849067e-01 (5 -> 7) < Excitation energies: 3 4.484170e-01 1.220214e+01 9.815474e-01 (6 -> 8) < Excitation energies: 4 4.551036e-01 1.238410e+01 9.781327e-01 (5 -> 8) < Excitation energies: 5 4.972442e-01 1.353081e+01 9.919761e-01 (4 -> 7) < Excitation energies: 6 5.076393e-01 1.381368e+01 9.550179e-01 (4 -> 8) < Excitation energies: 7 5.150696e-01 1.401587e+01 6.835488e-01 (6 -> 12) < Excitation energies: 8 5.189561e-01 1.412163e+01 -7.036664e-01 (6 -> 11) < Excitation energies: 9 5.333794e-01 1.451411e+01 -6.351875e-01 (6 -> 9) < Excitation energies: 10 5.357110e-01 1.457756e+01 6.658947e-01 (6 -> 12) < Excitation energies: 11 5.380455e-01 1.464108e+01 -6.315501e-01 (6 -> 10) < Excitation energies: 12 5.450164e-01 1.483077e+01 6.376375e-01 (6 -> 11) < Excitation energies: 13 5.714321e-01 1.554958e+01 6.651196e-01 (5 -> 11) < Excitation energies: 14 5.736649e-01 1.561034e+01 8.712013e-01 (4 -> 9) < Excitation energies: 15 5.776495e-01 1.571877e+01 8.812772e-01 (4 -> 10) < Excitation energies: 16 5.836649e-01 1.588246e+01 -6.676326e-01 (4 -> 11) < Excitation energies: 17 5.841445e-01 1.589551e+01 6.876769e-01 (4 -> 12) < Excitation energies: 18 6.000235e-01 1.632760e+01 7.919938e-01 (6 -> 13) < Excitation energies: 19 6.041774e-01 1.644063e+01 6.485733e-01 (5 -> 12) < Excitation energies: 20 6.135264e-01 1.669504e+01 7.710598e-01 (5 -> 13) < Excitation energies: 21 6.172666e-01 1.679681e+01 9.853694e-01 (3 -> 7) < Excitation energies: 22 6.241820e-01 1.698499e+01 9.840740e-01 (2 -> 7) < Excitation energies: 23 6.507421e-01 1.770773e+01 9.463757e-01 (3 -> 8) < Excitation energies: 24 6.568026e-01 1.787265e+01 9.442543e-01 (2 -> 8) < Excitation energies: 25 7.047397e-01 1.917710e+01 6.903446e-01 (4 -> 13) < Excitation energies: 26 7.214154e-01 1.963087e+01 -6.665994e-01 (2 -> 9) < Excitation energies: 27 7.252271e-01 1.973459e+01 -6.968227e-01 (3 -> 11) < Excitation energies: 28 7.342259e-01 1.997946e+01 5.997846e-01 (3 -> 9) < Excitation energies: 29 7.350573e-01 2.000209e+01 7.487950e-01 (3 -> 12) < Excitation energies: 30 7.360892e-01 2.003017e+01 6.233117e-01 (2 -> 12) < Excitation energies: 31 7.373973e-01 2.006576e+01 6.673651e-01 (3 -> 11) < Excitation energies: 32 7.819830e-01 2.127901e+01 6.429805e-01 (2 -> 11) < Excitation energies: 33 7.845831e-01 2.134976e+01 9.840150e-01 (3 -> 13) < Excitation energies: 34 7.932756e-01 2.158630e+01 9.474433e-01 (2 -> 13) < Excitation energies: 35 8.221722e-01 2.237262e+01 5.790518e-01 (4 -> 13) < Excitation energies: 36 9.047589e-01 2.461994e+01 9.106500e-01 (1 -> 7) < Excitation energies: 37 9.580327e-01 2.606961e+01 8.861797e-01 (1 -> 8) < Excitation energies: 38 9.994774e-01 2.719738e+01 9.951497e-01 (1 -> 9) < Excitation energies: 39 1.004601e+00 2.733681e+01 9.948695e-01 (1 -> 10) < Excitation energies: 40 1.010232e+00 2.749003e+01 9.894654e-01 (1 -> 11) < Excitation energies: 41 1.012634e+00 2.755539e+01 9.888103e-01 (1 -> 12) < Excitation energies: 42 1.084777e+00 2.951853e+01 9.740520e-01 (1 -> 13) < Excitation energies: 43 1.346355e+00 3.663647e+01 9.740831e-01 (0 -> 7) < Excitation energies: 44 1.352156e+00 3.679433e+01 9.929298e-01 (0 -> 8) < Excitation energies: 45 1.430903e+00 3.893718e+01 9.027859e-01 (0 -> 9) < Excitation energies: 46 1.438442e+00 3.914232e+01 8.926153e-01 (0 -> 10) < Excitation energies: 47 1.441397e+00 3.922273e+01 8.922421e-01 (0 -> 12) < Excitation energies: 48 1.445587e+00 3.933674e+01 9.046816e-01 (0 -> 11) < Excitation energies: 49 1.547229e+00 4.210259e+01 9.838509e-01 (0 -> 13) > Excitation energies: 1 1.396949e-01 3.801322e+00 9.662880e-01 (6 -> 7) > Excitation energies: 2 1.472068e-01 4.005734e+00 2.908577e-02 (6 -> 7) > Excitation energies: 3 2.631601e-01 7.161007e+00 9.965599e-01 (6 -> 9) > Excitation energies: 4 2.656114e-01 7.227713e+00 9.384972e-01 (6 -> 8) > Excitation energies: 5 2.706538e-01 7.364923e+00 1.925243e-02 (6 -> 8) > Excitation energies: 6 2.736608e-01 7.446748e+00 9.598234e-01 (6 -> 10) > Excitation energies: 7 2.741160e-01 7.459134e+00 3.388160e-01 (6 -> 8) > Excitation energies: 8 2.823073e-01 7.682034e+00 2.256988e-01 (5 -> 7) > Excitation energies: 9 4.156471e-01 1.131042e+01 9.791972e-01 (6 -> 11) > Excitation energies: 10 4.247050e-01 1.155690e+01 -1.064373e-01 (5 -> 7) > Excitation energies: 11 4.415640e-01 1.201566e+01 -5.919328e-02 (6 -> 12) > Excitation energies: 12 4.428806e-01 1.205149e+01 7.568406e-01 (6 -> 13) > Excitation energies: 13 4.504209e-01 1.225667e+01 7.111053e-01 (6 -> 12) > Excitation energies: 14 4.507715e-01 1.226621e+01 7.489146e-01 (5 -> 12) > Excitation energies: 15 5.460626e-01 1.485924e+01 1.076428e-02 (5 -> 13) > Excitation energies: 16 5.462067e-01 1.486316e+01 9.614008e-01 (4 -> 8) > Excitation energies: 17 5.842614e-01 1.589869e+01 4.287731e-01 (5 -> 13) > Excitation energies: 18 6.194435e-01 1.685605e+01 -6.307816e-01 (4 -> 10) > Excitation energies: 19 6.918079e-01 1.882520e+01 1.496256e-02 (6 -> 11) > Excitation energies: 20 6.961899e-01 1.894444e+01 1.499521e-02 (5 -> 11) > Excitation energies: 21 7.819861e-01 2.127909e+01 9.829040e-01 (4 -> 12) > Excitation energies: 22 7.853845e-01 2.137157e+01 9.447402e-03 (4 -> 11) > Excitation energies: 23 7.862008e-01 2.139378e+01 7.657304e-03 (6 -> 9) > Excitation energies: 24 7.897728e-01 2.149098e+01 1.441111e-01 (4 -> 13) > Excitation energies: 25 7.898870e-01 2.149409e+01 9.463389e-01 (4 -> 13) > Excitation energies: 26 7.906019e-01 2.151355e+01 1.326470e-01 (4 -> 13) > Excitation energies: 27 8.094053e-01 2.202522e+01 -5.978659e-02 (4 -> 10) > Excitation energies: 28 9.095259e-01 2.474966e+01 2.463818e-02 (4 -> 8) > Excitation energies: 29 9.098325e-01 2.475800e+01 5.071798e-02 (4 -> 11) > Excitation energies: 30 9.231459e-01 2.512028e+01 7.028001e-01 (4 -> 11) > Excitation energies: 31 9.582539e-01 2.607562e+01 9.987408e-01 (3 -> 10) > Excitation energies: 32 9.631607e-01 2.620915e+01 9.928376e-01 (2 -> 10) > Excitation energies: 33 1.113711e+00 3.030586e+01 9.987976e-01 (3 -> 11) > Excitation energies: 34 1.117642e+00 3.041282e+01 9.810260e-01 (2 -> 11) > Excitation energies: 35 1.125437e+00 3.062495e+01 8.339233e-01 (3 -> 12) > Excitation energies: 36 1.136015e+00 3.091278e+01 9.574785e-01 (2 -> 12) > Excitation energies: 37 1.140870e+00 3.104490e+01 7.601703e-01 (3 -> 13) > Excitation energies: 38 1.143452e+00 3.111515e+01 7.325880e-01 (2 -> 13) > Excitation energies: 39 1.179523e+00 3.209671e+01 3.905616e-01 (1 -> 10) > Excitation energies: 40 1.209773e+00 3.291986e+01 1.557518e-01 (4 -> 12) > Excitation energies: 41 1.217677e+00 3.313494e+01 -2.915501e-01 (1 -> 11) > Excitation energies: 42 1.231050e+00 3.349884e+01 -5.358800e-01 (1 -> 11) > Excitation energies: 43 1.301056e+00 3.540382e+01 9.974396e-01 (0 -> 7) > Excitation energies: 44 1.396783e+00 3.800870e+01 9.992788e-01 (0 -> 8) > Excitation energies: 45 1.397405e+00 3.802562e+01 9.992324e-01 (0 -> 9) > Excitation energies: 46 1.593707e+00 4.336733e+01 9.746501e-01 (0 -> 10) > Excitation energies: 47 1.711789e+00 4.658052e+01 9.913852e-01 (0 -> 11) > Excitation energies: 48 1.725180e+00 4.694491e+01 9.954871e-01 (0 -> 12) > Excitation energies: 49 1.735226e+00 4.721827e+01 9.950320e-01 (0 -> 13) < Total dipole moment: 0 1.296978e-01 -2.677152e-02 -9.085457e-03 1.327433e-01 3.296589e-01 -6.804643e-02 -2.309293e-02 3.373998e-01 < Total dipole moment: 1 2.276415e-01 -1.860704e-02 2.662238e-03 2.284162e-01 5.786071e-01 -4.729439e-02 6.766735e-03 5.805762e-01 < Total dipole moment: 2 1.422258e-01 -2.959285e-02 -8.926186e-03 1.455458e-01 3.615020e-01 -7.521755e-02 -2.268811e-02 3.699407e-01 < Total dipole moment: 3 2.575255e-01 -1.906447e-02 8.109860e-04 2.582315e-01 6.545647e-01 -4.845706e-02 2.061321e-03 6.563591e-01 < Total dipole moment: 4 1.756468e-01 -2.955574e-02 -1.061358e-02 1.784320e-01 4.464496e-01 -7.512320e-02 -2.697704e-02 4.535290e-01 < Total dipole moment: 5 2.005511e-01 -4.241012e-02 -1.897070e-02 2.058622e-01 5.097502e-01 -1.077958e-01 -4.821871e-02 5.232497e-01 < Total dipole moment: 6 2.212543e-01 -4.047827e-02 -1.924860e-02 2.257487e-01 5.623724e-01 -1.028855e-01 -4.892506e-02 5.737960e-01 < Total dipole moment: 7 -1.554907e-01 -2.327769e-02 -2.056468e-04 1.572236e-01 -3.952181e-01 -5.916599e-02 -5.227020e-04 3.996226e-01 < Total dipole moment: 8 5.232094e-01 -1.102726e-02 6.447004e-03 5.233653e-01 1.329866e+00 -2.802850e-02 1.638665e-02 1.330262e+00 < Total dipole moment: 9 -9.778308e-02 -2.282548e-02 -1.817234e-03 1.004283e-01 -2.485398e-01 -5.801659e-02 -4.618949e-03 2.552632e-01 < Total dipole moment: 10 -1.335637e-02 -8.864541e-04 -1.290505e-04 1.338638e-02 -3.394852e-02 -2.253142e-03 -3.280138e-04 3.402479e-02 < Total dipole moment: 11 4.660265e-01 -4.634536e-03 4.479224e-06 4.660496e-01 1.184522e+00 -1.177982e-02 1.138505e-05 1.184580e+00 < Total dipole moment: 12 4.433282e-01 -1.730955e-02 1.953421e-03 4.436703e-01 1.126828e+00 -4.399651e-02 4.965103e-03 1.127698e+00 < Total dipole moment: 13 2.820044e-01 -5.155032e-02 2.974897e-03 2.866928e-01 7.167838e-01 -1.310279e-01 7.561435e-03 7.287006e-01 < Total dipole moment: 14 -1.812930e-01 -1.142331e-01 -2.935295e-02 2.162821e-01 -4.608010e-01 -2.903517e-01 -7.460777e-02 5.497345e-01 < Total dipole moment: 15 6.923327e-01 5.864479e-02 -2.572168e-02 6.952880e-01 1.759734e+00 1.490602e-01 -6.537801e-02 1.767246e+00 < Total dipole moment: 16 2.749366e-01 -3.587292e-02 6.071217e-03 2.773335e-01 6.988193e-01 -9.117989e-02 1.543150e-02 7.049116e-01 < Total dipole moment: 17 1.534415e-01 -1.386900e-03 4.433420e-03 1.535118e-01 3.900094e-01 -3.525149e-03 1.126863e-02 3.901881e-01 < Total dipole moment: 18 3.349834e-01 -1.262394e-02 -3.841425e-03 3.352432e-01 8.514432e-01 -3.208687e-02 -9.763931e-03 8.521035e-01 < Total dipole moment: 19 5.212624e-03 1.604518e-02 4.738513e-03 1.752349e-02 1.324917e-02 4.078279e-02 1.204410e-02 4.454028e-02 < Total dipole moment: 20 3.502934e-01 -3.887843e-02 2.106355e-03 3.524506e-01 8.903572e-01 -9.881913e-02 5.353821e-03 8.958403e-01 < Total dipole moment: 21 -1.307077e-02 -5.528771e-02 -4.606389e-03 5.699820e-02 -3.322258e-02 -1.405274e-01 -1.170828e-02 1.448750e-01 < Total dipole moment: 22 4.015653e-02 -8.094064e-03 -2.437793e-02 4.766911e-02 1.020677e-01 -2.057306e-02 -6.196253e-02 1.211628e-01 < Total dipole moment: 23 4.939948e-02 -5.247505e-02 -5.527971e-03 7.228069e-02 1.255610e-01 -1.333783e-01 -1.405070e-02 1.837192e-01 < Total dipole moment: 24 9.506163e-02 -1.123285e-02 -2.378576e-02 9.863393e-02 2.416226e-01 -2.855106e-02 -6.045738e-02 2.507025e-01 < Total dipole moment: 25 1.216650e-01 -3.278487e-02 -1.434246e-02 1.268185e-01 3.092418e-01 -8.333083e-02 -3.645490e-02 3.223406e-01 < Total dipole moment: 26 -2.802189e-01 -3.766148e-02 -1.790932e-02 2.833051e-01 -7.122456e-01 -9.572596e-02 -4.552095e-02 7.200899e-01 < Total dipole moment: 27 2.506580e-01 -3.966769e-02 -5.315063e-03 2.538331e-01 6.371093e-01 -1.008252e-01 -1.350955e-02 6.451795e-01 < Total dipole moment: 28 -1.277550e-01 -5.583167e-02 -1.211765e-02 1.399477e-01 -3.247208e-01 -1.419100e-01 -3.079999e-02 3.557115e-01 < Total dipole moment: 29 -1.872638e-01 -2.620662e-03 -9.708475e-04 1.872846e-01 -4.759772e-01 -6.661059e-03 -2.467649e-03 4.760302e-01 < Total dipole moment: 30 1.379203e-01 2.730001e-02 -5.945943e-03 1.407219e-01 3.505585e-01 6.938971e-02 -1.511308e-02 3.576795e-01 < Total dipole moment: 31 3.894441e-01 -6.402744e-03 -8.750467e-03 3.895950e-01 9.898684e-01 -1.627415e-02 -2.224147e-02 9.902520e-01 < Total dipole moment: 32 2.033310e-01 -3.790404e-02 -7.174546e-03 2.069582e-01 5.168160e-01 -9.634247e-02 -1.823588e-02 5.260353e-01 < Total dipole moment: 33 1.176939e-01 -4.541571e-02 8.465365e-04 1.261553e-01 2.991482e-01 -1.154352e-01 2.151682e-03 3.206549e-01 < Total dipole moment: 34 1.777087e-01 -1.992717e-03 -1.734367e-02 1.785641e-01 4.516905e-01 -5.064982e-03 -4.408322e-02 4.538649e-01 < Total dipole moment: 35 1.051949e-01 -1.504995e-02 -1.185563e-02 1.069253e-01 2.673787e-01 -3.825315e-02 -3.013400e-02 2.717770e-01 < Total dipole moment: 36 1.377549e-01 -3.899549e-02 -1.339459e-02 1.437931e-01 3.501380e-01 -9.911668e-02 -3.404566e-02 3.654858e-01 < Total dipole moment: 37 1.472842e-01 -3.518188e-02 -1.520155e-02 1.521890e-01 3.743591e-01 -8.942344e-02 -3.863849e-02 3.868258e-01 < Total dipole moment: 38 -4.506131e-01 -1.434315e-01 -3.522325e-02 4.741998e-01 -1.145345e+00 -3.645667e-01 -8.952859e-02 1.205296e+00 < Total dipole moment: 39 7.309180e-01 8.134714e-02 -3.018727e-02 7.360501e-01 1.857809e+00 2.067638e-01 -7.672840e-02 1.870853e+00 < Total dipole moment: 40 4.798844e-01 -8.369447e-02 1.819444e-02 4.874678e-01 1.219745e+00 -2.127302e-01 4.624565e-02 1.239020e+00 < Total dipole moment: 41 -1.745205e-01 3.212329e-02 1.218347e-02 1.778700e-01 -4.435869e-01 8.164927e-02 3.096730e-02 4.521006e-01 < Total dipole moment: 42 2.555061e-01 -2.966153e-02 -9.083026e-03 2.573823e-01 6.494318e-01 -7.539209e-02 -2.308675e-02 6.542008e-01 < Total dipole moment: 43 7.616837e-02 -7.352073e-02 -3.079123e-02 1.102498e-01 1.936007e-01 -1.868711e-01 -7.826351e-02 2.802271e-01 < Total dipole moment: 44 1.094165e-01 -7.525446e-02 -3.272682e-02 1.367708e-01 2.781090e-01 -1.912778e-01 -8.318330e-02 3.476367e-01 < Total dipole moment: 45 -2.918158e-01 -1.381223e-01 -5.092289e-02 3.268446e-01 -7.417220e-01 -3.510720e-01 -1.294331e-01 8.307563e-01 < Total dipole moment: 46 4.477193e-01 6.260885e-03 -4.663136e-02 4.501847e-01 1.137989e+00 1.591358e-02 -1.185251e-01 1.144256e+00 < Total dipole moment: 47 -1.070662e-01 -2.293265e-02 -4.336573e-03 1.095805e-01 -2.721352e-01 -5.828900e-02 -1.102247e-02 2.785259e-01 < Total dipole moment: 48 3.161628e-01 -9.930811e-02 6.726621e-04 3.313932e-01 8.036058e-01 -2.524161e-01 1.709737e-03 8.423177e-01 < Total dipole moment: 49 2.036607e-01 -6.418696e-02 -2.553597e-02 2.150575e-01 5.176540e-01 -1.631470e-01 -6.490598e-02 5.466218e-01 > Total dipole moment: 0 6.920736e+00 -1.577469e-01 1.142520e-03 6.922534e+00 1.759076e+01 -4.009526e-01 2.903996e-03 1.759533e+01 > Total dipole moment: 1 8.227895e+00 -1.843362e-01 9.740085e-03 8.229966e+00 2.091323e+01 -4.685360e-01 2.475683e-02 2.091849e+01 > Total dipole moment: 2 6.921920e+00 -1.577710e-01 1.150310e-03 6.923718e+00 1.759377e+01 -4.010139e-01 2.923797e-03 1.759834e+01 > Total dipole moment: 3 8.144123e+00 -1.732428e-01 6.510304e-03 8.145968e+00 2.070030e+01 -4.403395e-01 1.654755e-02 2.070499e+01 > Total dipole moment: 4 8.008678e+00 -1.822000e-01 7.896321e-03 8.010755e+00 2.035603e+01 -4.631064e-01 2.007045e-02 2.036131e+01 > Total dipole moment: 5 6.921500e+00 -1.577611e-01 1.146701e-03 6.923298e+00 1.759270e+01 -4.009887e-01 2.914624e-03 1.759727e+01 > Total dipole moment: 6 7.240364e+00 -1.749110e-01 1.758239e-03 7.242477e+00 1.840317e+01 -4.445796e-01 4.469000e-03 1.840854e+01 > Total dipole moment: 7 7.063681e+00 -1.612278e-01 2.020615e-03 7.065521e+00 1.795409e+01 -4.098004e-01 5.135893e-03 1.795877e+01 > Total dipole moment: 8 6.992605e+00 -1.585713e-01 1.251113e-03 6.994403e+00 1.777343e+01 -4.030480e-01 3.180012e-03 1.777800e+01 > Total dipole moment: 9 7.278620e+00 -2.794601e-01 -3.554431e-02 7.284069e+00 1.850041e+01 -7.103169e-01 -9.034465e-02 1.851426e+01 > Total dipole moment: 10 6.938594e+00 -1.600403e-01 1.065178e-03 6.940440e+00 1.763615e+01 -4.067820e-01 2.707412e-03 1.764084e+01 > Total dipole moment: 11 6.922857e+00 -1.588041e-01 1.160239e-03 6.924679e+00 1.759615e+01 -4.036398e-01 2.949033e-03 1.760078e+01 > Total dipole moment: 12 7.074172e+00 5.773823e-02 2.660604e-02 7.074458e+00 1.798076e+01 1.467560e-01 6.762582e-02 1.798148e+01 > Total dipole moment: 13 7.038257e+00 -3.316199e-01 8.523650e-04 7.046065e+00 1.788947e+01 -8.428938e-01 2.166496e-03 1.790931e+01 > Total dipole moment: 14 7.144173e+00 -2.083804e-01 1.298217e-02 7.147223e+00 1.815868e+01 -5.296504e-01 3.299738e-02 1.816643e+01 > Total dipole moment: 15 6.920790e+00 -1.577278e-01 1.146503e-03 6.922588e+00 1.759090e+01 -4.009042e-01 2.914120e-03 1.759547e+01 > Total dipole moment: 16 7.972758e+00 -1.906482e-01 3.920028e-04 7.975037e+00 2.026473e+01 -4.845795e-01 9.963719e-04 2.027053e+01 > Total dipole moment: 17 7.001081e+00 -1.388165e-01 7.285694e-03 7.002461e+00 1.779498e+01 -3.528365e-01 1.851839e-02 1.779848e+01 > Total dipole moment: 18 7.090346e+00 -1.495236e-01 4.774320e-03 7.091924e+00 1.802187e+01 -3.800512e-01 1.213511e-02 1.802588e+01 > Total dipole moment: 19 6.921045e+00 -1.577794e-01 1.134310e-03 6.922843e+00 1.759154e+01 -4.010354e-01 2.883129e-03 1.759612e+01 > Total dipole moment: 20 6.921046e+00 -1.577734e-01 1.131775e-03 6.922844e+00 1.759155e+01 -4.010200e-01 2.876685e-03 1.759612e+01 > Total dipole moment: 21 7.026959e+00 -5.152289e-01 -1.071896e-02 7.045830e+00 1.786075e+01 -1.309582e+00 -2.724489e-02 1.790872e+01 > Total dipole moment: 22 6.920843e+00 -1.577471e-01 1.140366e-03 6.922640e+00 1.759103e+01 -4.009531e-01 2.898522e-03 1.759560e+01 > Total dipole moment: 23 6.920826e+00 -1.577527e-01 1.142818e-03 6.922624e+00 1.759099e+01 -4.009675e-01 2.904754e-03 1.759556e+01 > Total dipole moment: 24 6.924622e+00 -1.502176e-01 1.840237e-03 6.926251e+00 1.760064e+01 -3.818152e-01 4.677417e-03 1.760478e+01 > Total dipole moment: 25 7.082640e+00 1.682375e-01 3.168946e-02 7.084709e+00 1.800228e+01 4.276171e-01 8.054658e-02 1.800754e+01 > Total dipole moment: 26 6.923882e+00 -1.512792e-01 1.763607e-03 6.925535e+00 1.759876e+01 -3.845135e-01 4.482644e-03 1.760296e+01 > Total dipole moment: 27 6.924537e+00 -1.579143e-01 1.084792e-03 6.926337e+00 1.760042e+01 -4.013782e-01 2.757268e-03 1.760500e+01 > Total dipole moment: 28 6.921619e+00 -1.578994e-01 1.121897e-03 6.923420e+00 1.759300e+01 -4.013404e-01 2.851578e-03 1.759758e+01 > Total dipole moment: 29 6.922355e+00 -1.581366e-01 1.027325e-03 6.924161e+00 1.759487e+01 -4.019434e-01 2.611199e-03 1.759946e+01 > Total dipole moment: 30 7.081647e+00 -2.142411e-01 -1.950070e-02 7.084914e+00 1.799976e+01 -5.445466e-01 -4.956586e-02 1.800806e+01 > Total dipole moment: 31 6.213390e+00 -1.513266e-01 -4.853972e-03 6.215234e+00 1.579286e+01 -3.846339e-01 -1.233757e-02 1.579755e+01 > Total dipole moment: 32 6.223045e+00 -1.468966e-01 -4.099514e-03 6.224780e+00 1.581741e+01 -3.733740e-01 -1.041993e-02 1.582182e+01 > Total dipole moment: 33 6.307672e+00 -2.614656e-01 -4.390977e-02 6.313242e+00 1.603251e+01 -6.645795e-01 -1.116075e-01 1.604666e+01 > Total dipole moment: 34 6.320667e+00 -2.572493e-01 -4.168170e-02 6.326038e+00 1.606554e+01 -6.538626e-01 -1.059443e-01 1.607919e+01 > Total dipole moment: 35 6.307697e+00 -3.752448e-01 -4.837016e-03 6.318851e+00 1.603257e+01 -9.537774e-01 -1.229447e-02 1.606092e+01 > Total dipole moment: 36 6.165562e+00 -4.807259e-01 -7.492140e-03 6.184279e+00 1.567130e+01 -1.221884e+00 -1.904313e-02 1.571887e+01 > Total dipole moment: 37 6.239316e+00 1.253994e-01 3.103679e-02 6.240653e+00 1.585876e+01 3.187334e-01 7.888767e-02 1.586216e+01 > Total dipole moment: 38 6.236065e+00 1.982804e-01 3.611894e-02 6.239321e+00 1.585050e+01 5.039787e-01 9.180521e-02 1.585878e+01 > Total dipole moment: 39 6.799744e+00 -1.508123e-01 -8.907841e-04 6.801416e+00 1.728323e+01 -3.833268e-01 -2.264148e-03 1.728748e+01 > Total dipole moment: 40 6.918466e+00 -1.680463e-01 3.520248e-04 6.920506e+00 1.758499e+01 -4.271311e-01 8.947580e-04 1.759018e+01 > Total dipole moment: 41 6.879739e+00 -1.611694e-01 -2.024757e-03 6.881627e+00 1.748655e+01 -4.096518e-01 -5.146421e-03 1.749135e+01 > Total dipole moment: 42 6.647866e+00 -1.277024e-01 -6.959122e-03 6.649096e+00 1.689719e+01 -3.245873e-01 -1.768833e-02 1.690032e+01 > Total dipole moment: 43 7.506968e+00 -1.685278e-01 3.292465e-03 7.508860e+00 1.908081e+01 -4.283550e-01 8.368613e-03 1.908562e+01 > Total dipole moment: 44 7.342747e+00 -1.674627e-01 1.913377e-03 7.344657e+00 1.866341e+01 -4.256478e-01 4.863321e-03 1.866826e+01 > Total dipole moment: 45 7.340098e+00 -1.552929e-01 -3.477771e-04 7.341740e+00 1.865667e+01 -3.947153e-01 -8.839613e-04 1.866085e+01 > Total dipole moment: 46 6.398497e+00 -1.565486e-01 -5.199551e-03 6.400414e+00 1.626336e+01 -3.979070e-01 -1.321594e-02 1.626823e+01 > Total dipole moment: 47 6.462916e+00 -2.635793e-01 -4.358120e-02 6.468436e+00 1.642710e+01 -6.699520e-01 -1.107724e-01 1.644113e+01 > Total dipole moment: 48 6.315201e+00 -5.009140e-01 -9.261115e-03 6.335043e+00 1.605164e+01 -1.273197e+00 -2.353941e-02 1.610208e+01 > Total dipole moment: 49 6.377511e+00 2.369793e-01 3.861796e-02 6.382029e+00 1.621002e+01 6.023413e-01 9.815707e-02 1.622150e+01 < Electronic dipole moment: 0 1.573867e-01 -1.590048e-02 4.849520e-03 1.582621e-01 4.000371e-01 -4.041500e-02 1.232625e-02 4.022623e-01 < Electronic dipole moment: 1 2.553304e-01 -7.736001e-03 1.659721e-02 2.559862e-01 6.489852e-01 -1.966296e-02 4.218592e-02 6.506521e-01 < Electronic dipole moment: 2 1.699147e-01 -1.872181e-02 5.008791e-03 1.710163e-01 4.318801e-01 -4.758612e-02 1.273108e-02 4.346803e-01 < Electronic dipole moment: 3 2.852144e-01 -8.193431e-03 1.474596e-02 2.857128e-01 7.249428e-01 -2.082563e-02 3.748051e-02 7.262097e-01 < Electronic dipole moment: 4 2.033356e-01 -1.868470e-02 3.321393e-03 2.042193e-01 5.168278e-01 -4.749177e-02 8.442140e-03 5.190739e-01 < Electronic dipole moment: 5 2.282400e-01 -3.153908e-02 -5.035720e-03 2.304638e-01 5.801284e-01 -8.016436e-02 -1.279953e-02 5.857808e-01 < Electronic dipole moment: 6 2.489432e-01 -2.960724e-02 -5.313618e-03 2.507539e-01 6.327505e-01 -7.525410e-02 -1.350587e-02 6.373530e-01 < Electronic dipole moment: 7 -1.278018e-01 -1.240665e-02 1.372933e-02 1.291345e-01 -3.248400e-01 -3.153456e-02 3.489648e-02 3.282273e-01 < Electronic dipole moment: 8 5.508983e-01 -1.562202e-04 2.038198e-02 5.512752e-01 1.400244e+00 -3.970722e-04 5.180584e-02 1.401202e+00 < Electronic dipole moment: 9 -7.009419e-02 -1.195444e-02 1.211774e-02 7.213144e-02 -1.781617e-01 -3.038516e-02 3.080024e-02 1.833399e-01 < Electronic dipole moment: 10 1.433251e-02 9.984585e-03 1.380593e-02 2.226469e-02 3.642962e-02 2.537829e-02 3.509117e-02 5.659121e-02 < Electronic dipole moment: 11 4.937154e-01 6.236504e-03 1.393946e-02 4.939515e-01 1.254900e+00 1.585161e-02 3.543057e-02 1.255500e+00 < Electronic dipole moment: 12 4.710171e-01 -6.438514e-03 1.588840e-02 4.713290e-01 1.197206e+00 -1.636507e-02 4.038429e-02 1.197999e+00 < Electronic dipole moment: 13 3.096933e-01 -4.067928e-02 1.690987e-02 3.128109e-01 7.871620e-01 -1.033964e-01 4.298062e-02 7.950862e-01 < Electronic dipole moment: 14 -1.536041e-01 -1.033621e-01 -1.541797e-02 1.857839e-01 -3.904229e-01 -2.627203e-01 -3.918858e-02 4.722157e-01 < Electronic dipole moment: 15 7.200216e-01 6.951583e-02 -1.178671e-02 7.234656e-01 1.830113e+00 1.766917e-01 -2.995883e-02 1.838866e+00 < Electronic dipole moment: 16 3.026255e-01 -2.500188e-02 2.000619e-02 3.043149e-01 7.691975e-01 -6.354846e-02 5.085068e-02 7.734914e-01 < Electronic dipole moment: 17 1.811304e-01 9.484139e-03 1.836840e-02 1.823062e-01 4.603876e-01 2.410628e-02 4.668782e-02 4.633763e-01 < Electronic dipole moment: 18 3.626723e-01 -1.752903e-03 1.009355e-02 3.628170e-01 9.218213e-01 -4.455437e-03 2.565525e-02 9.221890e-01 < Electronic dipole moment: 19 3.290151e-02 2.691622e-02 1.867349e-02 4.642942e-02 8.362731e-02 6.841422e-02 4.746328e-02 1.180118e-01 < Electronic dipole moment: 20 3.779823e-01 -2.800739e-02 1.604133e-02 3.793578e-01 9.607354e-01 -7.118770e-02 4.077301e-02 9.642316e-01 < Electronic dipole moment: 21 1.461812e-02 -4.441667e-02 9.328588e-03 4.768179e-02 3.715555e-02 -1.128959e-01 2.371091e-02 1.211950e-01 < Electronic dipole moment: 22 6.784542e-02 2.776975e-03 -1.044295e-02 6.870056e-02 1.724459e-01 7.058367e-03 -2.654335e-02 1.746194e-01 < Electronic dipole moment: 23 7.708836e-02 -4.160401e-02 8.407005e-03 8.800106e-02 1.959391e-01 -1.057469e-01 2.136848e-02 2.236764e-01 < Electronic dipole moment: 24 1.227505e-01 -3.618081e-04 -9.850782e-03 1.231457e-01 3.120007e-01 -9.196246e-04 -2.503819e-02 3.130051e-01 < Electronic dipole moment: 25 1.493539e-01 -2.191383e-02 -4.074818e-04 1.509536e-01 3.796199e-01 -5.569940e-02 -1.035716e-03 3.836858e-01 < Electronic dipole moment: 26 -2.525300e-01 -2.679044e-02 -3.974340e-03 2.539782e-01 -6.418675e-01 -6.809453e-02 -1.010177e-02 6.455484e-01 < Electronic dipole moment: 27 2.783469e-01 -2.879665e-02 8.619914e-03 2.799653e-01 7.074875e-01 -7.319379e-02 2.190964e-02 7.116009e-01 < Electronic dipole moment: 28 -1.000661e-01 -4.496063e-02 1.817332e-03 1.097177e-01 -2.543427e-01 -1.142785e-01 4.619197e-03 2.788747e-01 < Electronic dipole moment: 29 -1.595749e-01 8.250377e-03 1.296413e-02 1.603131e-01 -4.055990e-01 2.097037e-02 3.295154e-02 4.074753e-01 < Electronic dipole moment: 30 1.656092e-01 3.817105e-02 7.989034e-03 1.701389e-01 4.209367e-01 9.702114e-02 2.030610e-02 4.324501e-01 < Electronic dipole moment: 31 4.171330e-01 4.468295e-03 5.184510e-03 4.171891e-01 1.060247e+00 1.135728e-02 1.317771e-02 1.060389e+00 < Electronic dipole moment: 32 2.310199e-01 -2.703300e-02 6.760431e-03 2.326944e-01 5.871941e-01 -6.871104e-02 1.718330e-02 5.914502e-01 < Electronic dipole moment: 33 1.453828e-01 -3.454467e-02 1.478151e-02 1.501599e-01 3.695264e-01 -8.780381e-02 3.757087e-02 3.816684e-01 < Electronic dipole moment: 34 2.053976e-01 8.878322e-03 -3.408693e-03 2.056176e-01 5.220687e-01 2.256645e-02 -8.664035e-03 5.226280e-01 < Electronic dipole moment: 35 1.328837e-01 -4.178906e-03 2.079350e-03 1.329657e-01 3.377568e-01 -1.062172e-02 5.285182e-03 3.379651e-01 < Electronic dipole moment: 36 1.654437e-01 -2.812445e-02 5.403875e-04 1.678181e-01 4.205161e-01 -7.148525e-02 1.373528e-03 4.265511e-01 < Electronic dipole moment: 37 1.749731e-01 -2.431084e-02 -1.266570e-03 1.766584e-01 4.447372e-01 -6.179201e-02 -3.219301e-03 4.490210e-01 < Electronic dipole moment: 38 -4.229243e-01 -1.325605e-01 -2.128827e-02 4.437233e-01 -1.074966e+00 -3.369352e-01 -5.410941e-02 1.127832e+00 < Electronic dipole moment: 39 7.586068e-01 9.221818e-02 -1.625229e-02 7.643642e-01 1.928187e+00 2.343953e-01 -4.130921e-02 1.942820e+00 < Electronic dipole moment: 40 5.075733e-01 -7.282343e-02 3.212941e-02 5.137764e-01 1.290123e+00 -1.850987e-01 8.166484e-02 1.305890e+00 < Electronic dipole moment: 41 -1.468316e-01 4.299433e-02 2.611845e-02 1.552102e-01 -3.732088e-01 1.092807e-01 6.638649e-02 3.945051e-01 < Electronic dipole moment: 42 2.831950e-01 -1.879049e-02 4.851951e-03 2.838591e-01 7.198099e-01 -4.776066e-02 1.233243e-02 7.214981e-01 < Electronic dipole moment: 43 1.038573e-01 -6.264969e-02 -1.685625e-02 1.224559e-01 2.639789e-01 -1.592397e-01 -4.284432e-02 3.112519e-01 < Electronic dipole moment: 44 1.371054e-01 -6.438343e-02 -1.879185e-02 1.526310e-01 3.484871e-01 -1.636464e-01 -4.776412e-02 3.879495e-01 < Electronic dipole moment: 45 -2.641269e-01 -1.272513e-01 -3.698791e-02 2.955064e-01 -6.713438e-01 -3.234405e-01 -9.401391e-02 7.511025e-01 < Electronic dipole moment: 46 4.754082e-01 1.713192e-02 -3.269638e-02 4.768391e-01 1.208367e+00 4.354502e-02 -8.310593e-02 1.212004e+00 < Electronic dipole moment: 47 -7.937732e-02 -1.206161e-02 9.598404e-03 8.086019e-02 -2.017571e-01 -3.065757e-02 2.439671e-02 2.055261e-01 < Electronic dipole moment: 48 3.438517e-01 -8.843707e-02 1.460764e-02 3.553428e-01 8.739840e-01 -2.247847e-01 3.712892e-02 9.031914e-01 < Electronic dipole moment: 49 2.313496e-01 -5.331592e-02 -1.160099e-02 2.376969e-01 5.880321e-01 -1.355156e-01 -2.948679e-02 6.041653e-01 > Electronic dipole moment: 0 6.949529e+00 -1.473349e-01 1.498866e-02 6.951106e+00 1.766394e+01 -3.744880e-01 3.809739e-02 1.766795e+01 > Electronic dipole moment: 1 8.256688e+00 -1.739242e-01 2.358623e-02 8.258553e+00 2.098641e+01 -4.420714e-01 5.995022e-02 2.099115e+01 > Electronic dipole moment: 2 6.950713e+00 -1.473590e-01 1.499645e-02 6.952291e+00 1.766695e+01 -3.745493e-01 3.811719e-02 1.767097e+01 > Electronic dipole moment: 3 8.172916e+00 -1.628309e-01 2.035645e-02 8.174563e+00 2.077348e+01 -4.138749e-01 5.174094e-02 2.077767e+01 > Electronic dipole moment: 4 8.037471e+00 -1.717881e-01 2.174246e-02 8.039336e+00 2.042922e+01 -4.366418e-01 5.526384e-02 2.043396e+01 > Electronic dipole moment: 5 6.950293e+00 -1.473491e-01 1.499284e-02 6.951871e+00 1.766589e+01 -3.745241e-01 3.810802e-02 1.766990e+01 > Electronic dipole moment: 6 7.269157e+00 -1.644991e-01 1.560438e-02 7.271034e+00 1.847636e+01 -4.181150e-01 3.966239e-02 1.848113e+01 > Electronic dipole moment: 7 7.092473e+00 -1.508159e-01 1.586676e-02 7.094094e+00 1.802727e+01 -3.833358e-01 4.032928e-02 1.803139e+01 > Electronic dipole moment: 8 7.021397e+00 -1.481593e-01 1.509726e-02 7.022977e+00 1.784662e+01 -3.765834e-01 3.837340e-02 1.785063e+01 > Electronic dipole moment: 9 7.307412e+00 -2.690481e-01 -2.169817e-02 7.312396e+00 1.857359e+01 -6.838523e-01 -5.515126e-02 1.858626e+01 > Electronic dipole moment: 10 6.967387e+00 -1.496283e-01 1.491132e-02 6.969010e+00 1.770934e+01 -3.803174e-01 3.790080e-02 1.771346e+01 > Electronic dipole moment: 11 6.951650e+00 -1.483921e-01 1.500638e-02 6.953250e+00 1.766934e+01 -3.771752e-01 3.814242e-02 1.767340e+01 > Electronic dipole moment: 12 7.102965e+00 6.815021e-02 4.045218e-02 7.103407e+00 1.805394e+01 1.732206e-01 1.028192e-01 1.805506e+01 > Electronic dipole moment: 13 7.067050e+00 -3.212079e-01 1.469851e-02 7.074361e+00 1.796265e+01 -8.164292e-01 3.735989e-02 1.798124e+01 > Electronic dipole moment: 14 7.172966e+00 -1.979685e-01 2.682831e-02 7.175747e+00 1.823186e+01 -5.031858e-01 6.819077e-02 1.823893e+01 > Electronic dipole moment: 15 6.949583e+00 -1.473158e-01 1.499265e-02 6.951161e+00 1.766408e+01 -3.744396e-01 3.810751e-02 1.766809e+01 > Electronic dipole moment: 16 8.001551e+00 -1.802362e-01 1.423815e-02 8.003593e+00 2.033792e+01 -4.581149e-01 3.618976e-02 2.034311e+01 > Electronic dipole moment: 17 7.029874e+00 -1.284046e-01 2.113184e-02 7.031079e+00 1.786816e+01 -3.263719e-01 5.371178e-02 1.787122e+01 > Electronic dipole moment: 18 7.119139e+00 -1.391116e-01 1.862046e-02 7.120522e+00 1.809505e+01 -3.535866e-01 4.732851e-02 1.809857e+01 > Electronic dipole moment: 19 6.949837e+00 -1.473675e-01 1.498045e-02 6.951416e+00 1.766473e+01 -3.745708e-01 3.807652e-02 1.766874e+01 > Electronic dipole moment: 20 6.949839e+00 -1.473614e-01 1.497792e-02 6.951417e+00 1.766473e+01 -3.745554e-01 3.807008e-02 1.766874e+01 > Electronic dipole moment: 21 7.055751e+00 -5.048169e-01 3.127179e-03 7.073788e+00 1.793393e+01 -1.283117e+00 7.948497e-03 1.797978e+01 > Electronic dipole moment: 22 6.949635e+00 -1.473351e-01 1.498651e-02 6.951213e+00 1.766421e+01 -3.744885e-01 3.809191e-02 1.766822e+01 > Electronic dipole moment: 23 6.949619e+00 -1.473407e-01 1.498896e-02 6.951196e+00 1.766417e+01 -3.745029e-01 3.809815e-02 1.766818e+01 > Electronic dipole moment: 24 6.953415e+00 -1.398057e-01 1.568638e-02 6.954838e+00 1.767382e+01 -3.553506e-01 3.987081e-02 1.767744e+01 > Electronic dipole moment: 25 7.111433e+00 1.786495e-01 4.553560e-02 7.113822e+00 1.807546e+01 4.540817e-01 1.157400e-01 1.808154e+01 > Electronic dipole moment: 26 6.952675e+00 -1.408672e-01 1.560975e-02 6.954119e+00 1.767194e+01 -3.580489e-01 3.967604e-02 1.767561e+01 > Electronic dipole moment: 27 6.953329e+00 -1.475023e-01 1.493094e-02 6.954910e+00 1.767360e+01 -3.749136e-01 3.795066e-02 1.767762e+01 > Electronic dipole moment: 28 6.950412e+00 -1.474875e-01 1.496804e-02 6.951993e+00 1.766619e+01 -3.748758e-01 3.804497e-02 1.767021e+01 > Electronic dipole moment: 29 6.951148e+00 -1.477247e-01 1.487347e-02 6.952733e+00 1.766806e+01 -3.754787e-01 3.780459e-02 1.767209e+01 > Electronic dipole moment: 30 7.110440e+00 -2.038291e-01 -5.654561e-03 7.113363e+00 1.807294e+01 -5.180820e-01 -1.437246e-02 1.808037e+01 > Electronic dipole moment: 31 6.242182e+00 -1.409146e-01 8.992171e-03 6.243779e+00 1.586605e+01 -3.581693e-01 2.285582e-02 1.587011e+01 > Electronic dipole moment: 32 6.251838e+00 -1.364846e-01 9.746628e-03 6.253335e+00 1.589059e+01 -3.469094e-01 2.477346e-02 1.589440e+01 > Electronic dipole moment: 33 6.336465e+00 -2.510537e-01 -3.006362e-02 6.341508e+00 1.610569e+01 -6.381149e-01 -7.641412e-02 1.611851e+01 > Electronic dipole moment: 34 6.349460e+00 -2.468373e-01 -2.783556e-02 6.354317e+00 1.613872e+01 -6.273980e-01 -7.075094e-02 1.615107e+01 > Electronic dipole moment: 35 6.336490e+00 -3.648328e-01 9.009127e-03 6.346990e+00 1.610575e+01 -9.273128e-01 2.289892e-02 1.613244e+01 > Electronic dipole moment: 36 6.194355e+00 -4.703139e-01 6.354002e-03 6.212187e+00 1.574448e+01 -1.195419e+00 1.615027e-02 1.578981e+01 > Electronic dipole moment: 37 6.268109e+00 1.358113e-01 4.488293e-02 6.269740e+00 1.593195e+01 3.451980e-01 1.140811e-01 1.593609e+01 > Electronic dipole moment: 38 6.264858e+00 2.086924e-01 4.996508e-02 6.268532e+00 1.592368e+01 5.304433e-01 1.269986e-01 1.593302e+01 > Electronic dipole moment: 39 6.828536e+00 -1.404004e-01 1.295536e-02 6.829992e+00 1.735641e+01 -3.568622e-01 3.292924e-02 1.736011e+01 > Electronic dipole moment: 40 6.947259e+00 -1.576343e-01 1.419817e-02 6.949061e+00 1.765817e+01 -4.006665e-01 3.608815e-02 1.766276e+01 > Electronic dipole moment: 41 6.908531e+00 -1.507574e-01 1.182139e-02 6.910186e+00 1.755974e+01 -3.831872e-01 3.004697e-02 1.756394e+01 > Electronic dipole moment: 42 6.676658e+00 -1.172905e-01 6.887021e-03 6.677692e+00 1.697038e+01 -2.981227e-01 1.750506e-02 1.697300e+01 > Electronic dipole moment: 43 7.535761e+00 -1.581158e-01 1.713861e-02 7.537439e+00 1.915400e+01 -4.018904e-01 4.356201e-02 1.915826e+01 > Electronic dipole moment: 44 7.371540e+00 -1.570507e-01 1.575952e-02 7.373230e+00 1.873659e+01 -3.991832e-01 4.005671e-02 1.874088e+01 > Electronic dipole moment: 45 7.368890e+00 -1.448809e-01 1.349837e-02 7.370327e+00 1.872985e+01 -3.682507e-01 3.430943e-02 1.873351e+01 > Electronic dipole moment: 46 6.427290e+00 -1.461367e-01 8.646592e-03 6.428957e+00 1.633655e+01 -3.714424e-01 2.197745e-02 1.634078e+01 > Electronic dipole moment: 47 6.491709e+00 -2.531674e-01 -2.973506e-02 6.496712e+00 1.650028e+01 -6.434874e-01 -7.557899e-02 1.651300e+01 > Electronic dipole moment: 48 6.343994e+00 -4.905020e-01 4.585027e-03 6.362930e+00 1.612483e+01 -1.246732e+00 1.165398e-02 1.617296e+01 > Electronic dipole moment: 49 6.406304e+00 2.473912e-01 5.246410e-02 6.411293e+00 1.628320e+01 6.288059e-01 1.333505e-01 1.629589e+01 < Transition dipole moment: 0 -> 1 1.807988e-02 2.241151e-02 6.054682e-01 6.061526e-01 4.595449e-02 5.696439e-02 1.538947e+00 1.540686e+00 < Transition dipole moment: 0 -> 2 7.586609e-02 6.062701e-01 -1.938691e-02 6.113059e-01 1.928324e-01 1.540985e+00 -4.927662e-02 1.553785e+00 < Transition dipole moment: 0 -> 3 -4.736337e-03 -9.621166e-03 1.960521e-03 1.090153e-02 -1.203857e-02 -2.445457e-02 4.983149e-03 2.770893e-02 < Transition dipole moment: 0 -> 4 -1.435026e-03 3.726443e-02 -9.446885e-03 3.847000e-02 -3.647473e-03 9.471675e-02 -2.401159e-02 9.778100e-02 < Transition dipole moment: 0 -> 5 7.536674e-01 -6.496039e-02 -6.747981e-03 7.564919e-01 1.915632e+00 -1.651129e-01 -1.715166e-02 1.922811e+00 < Transition dipole moment: 0 -> 6 7.828396e-02 6.208027e-03 9.000725e-03 7.904385e-02 1.989780e-01 1.577923e-02 2.287756e-02 2.009095e-01 < Transition dipole moment: 0 -> 7 -1.424945e-03 -1.813400e-02 3.275680e-02 3.746839e-02 -3.621851e-03 -4.609205e-02 8.325949e-02 9.523517e-02 < Transition dipole moment: 0 -> 8 -1.319456e-03 -3.517089e-03 3.145726e-03 4.899640e-03 -3.353724e-03 -8.939551e-03 7.995640e-03 1.245365e-02 < Transition dipole moment: 0 -> 9 5.895027e-02 1.604975e-01 8.592747e-03 1.711970e-01 1.498367e-01 4.079441e-01 2.184059e-02 4.351395e-01 < Transition dipole moment: 0 -> 10 -3.688041e-02 -4.804681e-02 -1.184099e-01 1.330021e-01 -9.374067e-02 -1.221228e-01 -3.009680e-01 3.380577e-01 < Transition dipole moment: 0 -> 11 1.220924e-01 5.979471e-01 -6.123970e-02 6.133495e-01 3.103279e-01 1.519830e+00 -1.556558e-01 1.558979e+00 < Transition dipole moment: 0 -> 12 -1.170657e-02 -7.634917e-02 -7.372970e-01 7.413320e-01 -2.975515e-02 -1.940603e-01 -1.874022e+00 1.884278e+00 < Transition dipole moment: 0 -> 13 -6.832962e-01 -5.308846e-02 -2.937766e-02 6.859848e-01 -1.736766e+00 -1.349374e-01 -7.467059e-02 1.743600e+00 < Transition dipole moment: 0 -> 14 2.623099e-01 9.129273e-03 -5.043271e-02 2.672701e-01 6.667254e-01 2.320430e-02 -1.281872e-01 6.793329e-01 < Transition dipole moment: 0 -> 15 3.255412e-02 1.753065e-02 1.942916e-02 4.176825e-02 8.274433e-02 4.455847e-02 4.938401e-02 1.061643e-01 < Transition dipole moment: 0 -> 16 -7.739303e-02 3.935178e-02 -9.255320e-03 8.731497e-02 -1.967135e-01 1.000223e-01 -2.352468e-02 2.219326e-01 < Transition dipole moment: 0 -> 17 1.912824e-01 -1.392038e-02 2.980077e-03 1.918114e-01 4.861915e-01 -3.538208e-02 7.574601e-03 4.875361e-01 < Transition dipole moment: 0 -> 18 4.905405e-02 -4.426746e-02 -8.930572e-01 8.954982e-01 1.246830e-01 -1.125167e-01 -2.269925e+00 2.276130e+00 < Transition dipole moment: 0 -> 19 1.366016e-01 1.230463e-02 -4.772192e-02 1.452198e-01 3.472067e-01 3.127526e-02 -1.212970e-01 3.691119e-01 < Transition dipole moment: 0 -> 20 1.819239e-01 -9.654306e-01 6.607649e-02 9.846414e-01 4.624046e-01 -2.453880e+00 1.679497e-01 2.502709e+00 < Transition dipole moment: 0 -> 21 -1.230938e-02 8.630957e-03 5.959078e-03 1.617173e-02 -3.128733e-02 2.193771e-02 1.514647e-02 4.110445e-02 < Transition dipole moment: 0 -> 22 -3.617430e-02 2.793507e-03 7.610546e-03 3.707161e-02 -9.194592e-02 7.100387e-03 1.934408e-02 9.422665e-02 < Transition dipole moment: 0 -> 23 5.405574e-03 -5.598929e-02 8.648097e-01 8.666371e-01 1.373960e-02 -1.423106e-01 2.198128e+00 2.202772e+00 < Transition dipole moment: 0 -> 24 4.182830e-02 8.171691e-01 8.969567e-02 8.231405e-01 1.063170e-01 2.077037e+00 2.279837e-01 2.092215e+00 < Transition dipole moment: 0 -> 25 8.017907e-01 2.084995e-01 3.317094e-03 8.284633e-01 2.037949e+00 5.299530e-01 8.431213e-03 2.105744e+00 < Transition dipole moment: 0 -> 26 -2.019067e-02 6.980159e-02 -1.340145e-01 1.524461e-01 -5.131958e-02 1.774180e-01 -3.406310e-01 3.874794e-01 < Transition dipole moment: 0 -> 27 2.279072e-02 -8.483774e-02 1.301667e-01 1.570357e-01 5.792824e-02 -2.156361e-01 3.308507e-01 3.991451e-01 < Transition dipole moment: 0 -> 28 -8.849230e-02 2.746977e-01 3.443906e-01 4.493268e-01 -2.249250e-01 6.982120e-01 8.753538e-01 1.142075e+00 < Transition dipole moment: 0 -> 29 7.036640e-03 -2.500943e-02 7.187704e-01 7.192398e-01 1.788536e-02 -6.356765e-02 1.826933e+00 1.828126e+00 < Transition dipole moment: 0 -> 30 1.762208e-01 -7.959420e-01 8.816199e-02 8.199695e-01 4.479086e-01 -2.023083e+00 2.240855e-01 2.084155e+00 < Transition dipole moment: 0 -> 31 -8.466823e-03 -4.646499e-02 -2.407032e-01 2.452931e-01 -2.152052e-02 -1.181023e-01 -6.118066e-01 6.234730e-01 < Transition dipole moment: 0 -> 32 7.482020e-02 -1.892500e-02 -1.177088e-02 7.806902e-02 1.901740e-01 -4.810255e-02 -2.991860e-02 1.984317e-01 < Transition dipole moment: 0 -> 33 -2.844564e-03 2.629951e-03 1.844809e-03 4.290864e-03 -7.230163e-03 6.684671e-03 4.689038e-03 1.090629e-02 < Transition dipole moment: 0 -> 34 1.423779e-03 2.000630e-03 2.057427e-03 3.203541e-03 3.618886e-03 5.085094e-03 5.229460e-03 8.142590e-03 < Transition dipole moment: 0 -> 35 1.003520e+00 -1.810755e-02 -4.558601e-03 1.003694e+00 2.550694e+00 -4.602482e-02 -1.158681e-02 2.551136e+00 < Transition dipole moment: 0 -> 36 -8.698686e-03 -5.842120e-03 -3.468111e-03 1.103745e-02 -2.210986e-02 -1.484919e-02 -8.815062e-03 2.805441e-02 < Transition dipole moment: 0 -> 37 1.652098e-01 3.106107e-02 7.190632e-03 1.682581e-01 4.199216e-01 7.894937e-02 1.827677e-02 4.276695e-01 < Transition dipole moment: 0 -> 38 -1.326825e-02 2.134745e-02 2.249724e-01 2.263721e-01 -3.372455e-02 5.425983e-02 5.718229e-01 5.753807e-01 < Transition dipole moment: 0 -> 39 6.916174e-03 1.491687e-02 -2.153077e-01 2.159346e-01 1.757916e-02 3.791490e-02 -5.472577e-01 5.488511e-01 < Transition dipole moment: 0 -> 40 1.062296e-02 -5.062789e-02 -2.848802e-02 5.905589e-02 2.700087e-02 -1.286833e-01 -7.240933e-02 1.501051e-01 < Transition dipole moment: 0 -> 41 -3.791201e-02 3.331428e-01 -1.406849e-02 3.355881e-01 -9.636272e-02 8.467648e-01 -3.575855e-02 8.529801e-01 < Transition dipole moment: 0 -> 42 6.195806e-02 5.639131e-03 3.515953e-03 6.231343e-02 1.574817e-01 1.433324e-02 8.936664e-03 1.583850e-01 < Transition dipole moment: 0 -> 43 7.477075e-01 5.013824e-03 3.704901e-03 7.477335e-01 1.900483e+00 1.274387e-02 9.416920e-03 1.900549e+00 < Transition dipole moment: 0 -> 44 6.046441e-02 3.753193e-03 1.108175e-03 6.059091e-02 1.536852e-01 9.539668e-03 2.816700e-03 1.540068e-01 < Transition dipole moment: 0 -> 45 8.832544e-03 -2.337358e-03 -1.627187e-02 1.866148e-02 2.245009e-02 -5.940973e-03 -4.135898e-02 4.743276e-02 < Transition dipole moment: 0 -> 46 7.413020e-03 -1.556670e-03 -6.259016e-02 6.304684e-02 1.884202e-02 -3.956661e-03 -1.590883e-01 1.602491e-01 < Transition dipole moment: 0 -> 47 3.882400e-03 7.831657e-03 1.962836e-02 2.148675e-02 9.868078e-03 1.990609e-02 4.989033e-02 5.461389e-02 < Transition dipole moment: 0 -> 48 1.904274e-02 -6.260543e-02 8.588625e-04 6.544313e-02 4.840182e-02 -1.591272e-01 2.183011e-03 1.663399e-01 < Transition dipole moment: 0 -> 49 9.879218e-02 1.013667e-02 3.099576e-03 9.935922e-02 2.511047e-01 2.576486e-02 7.878339e-03 2.525460e-01 > Transition dipole moment: 0 -> 1 -1.104300e-03 4.032356e-04 7.420831e-03 7.513375e-03 -2.806851e-03 1.024923e-03 1.886187e-02 1.909710e-02 > Transition dipole moment: 0 -> 2 7.308731e-07 1.090743e-05 2.227647e-04 2.230328e-04 1.857694e-06 2.772392e-05 5.662115e-04 5.668928e-04 > Transition dipole moment: 0 -> 3 -3.038609e-02 -4.715548e-03 5.928471e-03 3.131609e-02 -7.723376e-02 -1.198573e-02 1.506867e-02 7.959759e-02 > Transition dipole moment: 0 -> 4 -1.356270e-01 4.615146e-03 1.878762e-03 1.357185e-01 -3.447294e-01 1.173053e-02 4.775337e-03 3.449620e-01 > Transition dipole moment: 0 -> 5 -2.171673e-03 1.956623e-04 2.937641e-04 2.200169e-03 -5.519842e-03 4.973241e-04 7.466739e-04 5.592273e-03 > Transition dipole moment: 0 -> 6 -6.733056e-03 -1.281586e-02 -1.705009e-01 1.711144e-01 -1.711373e-02 -3.257466e-02 -4.333703e-01 4.349296e-01 > Transition dipole moment: 0 -> 7 -4.723230e-02 8.434180e-03 -7.814086e-03 4.861158e-02 -1.200526e-01 2.143755e-02 -1.986143e-02 1.235583e-01 > Transition dipole moment: 0 -> 8 1.911171e-04 2.703653e-03 8.330456e-03 8.760295e-03 4.857714e-04 6.872003e-03 2.117391e-02 2.226645e-02 > Transition dipole moment: 0 -> 9 -1.129075e-02 2.294581e-02 4.639165e-01 4.646208e-01 -2.869823e-02 5.832244e-02 1.179158e+00 1.180949e+00 > Transition dipole moment: 0 -> 10 2.873001e-03 2.155400e-02 2.544819e-02 3.347297e-02 7.302441e-03 5.478482e-02 6.468286e-02 8.507981e-02 > Transition dipole moment: 0 -> 11 -1.235192e-02 -1.665930e-02 3.077273e-03 2.096597e-02 -3.139546e-02 -4.234373e-02 7.821650e-03 5.329019e-02 > Transition dipole moment: 0 -> 12 -3.710806e-03 -4.925913e-02 1.557337e-01 1.633806e-01 -9.431930e-03 -1.252042e-01 3.958357e-01 4.152721e-01 > Transition dipole moment: 0 -> 13 6.220249e-02 1.883208e-01 1.038750e-01 2.238837e-01 1.581030e-01 4.786639e-01 2.640240e-01 5.690557e-01 > Transition dipole moment: 0 -> 14 -7.256488e-03 -1.555608e-01 3.463557e-01 3.797553e-01 -1.844416e-02 -3.953962e-01 8.803484e-01 9.652418e-01 > Transition dipole moment: 0 -> 15 6.132111e-04 -1.910272e-03 -4.599911e-04 2.058339e-03 1.558627e-03 -4.855429e-03 -1.169181e-03 5.231777e-03 > Transition dipole moment: 0 -> 16 6.806224e-04 -1.728676e-03 8.035432e-02 8.037579e-02 1.729970e-03 -4.393857e-03 2.042403e-01 2.042949e-01 > Transition dipole moment: 0 -> 17 9.205990e-02 -6.626389e-03 -1.213136e-03 9.230605e-02 2.339930e-01 -1.684260e-02 -3.083486e-03 2.346186e-01 > Transition dipole moment: 0 -> 18 5.535543e-01 -1.620101e-02 1.228796e-04 5.537913e-01 1.406995e+00 -4.117887e-02 3.123288e-04 1.407597e+00 > Transition dipole moment: 0 -> 19 -4.276996e-04 -1.396978e-03 4.337180e-03 4.576636e-03 -1.087104e-03 -3.550764e-03 1.102401e-02 1.163265e-02 > Transition dipole moment: 0 -> 20 -4.576042e-03 4.834858e-03 1.027667e-03 6.735883e-03 -1.163114e-02 1.228899e-02 2.612069e-03 1.712091e-02 > Transition dipole moment: 0 -> 21 -5.430004e-03 1.601577e-02 1.752924e-01 1.761062e-01 -1.380170e-02 4.070803e-02 4.455489e-01 4.476175e-01 > Transition dipole moment: 0 -> 22 -1.967213e-03 2.279288e-03 -2.134098e-04 3.018381e-03 -5.000158e-03 5.793374e-03 -5.424337e-04 7.671961e-03 > Transition dipole moment: 0 -> 23 3.034460e-04 -3.957460e-04 8.353184e-04 9.728572e-04 7.712829e-04 -1.005886e-03 2.123168e-03 2.472757e-03 > Transition dipole moment: 0 -> 24 -1.720617e-03 2.919234e-02 -1.602526e-06 2.924300e-02 -4.373373e-03 7.419955e-02 -4.073217e-06 7.432832e-02 > Transition dipole moment: 0 -> 25 -5.936463e-03 1.886838e-01 -1.506944e-02 1.893777e-01 -1.508899e-02 4.795865e-01 -3.830269e-02 4.813502e-01 > Transition dipole moment: 0 -> 26 2.113253e-03 2.514416e-02 -4.117122e-04 2.523617e-02 5.371354e-03 6.391010e-02 -1.046468e-03 6.414396e-02 > Transition dipole moment: 0 -> 27 6.949625e-02 -4.798131e-03 7.264062e-05 6.966173e-02 1.766419e-01 -1.219563e-02 1.846341e-04 1.770625e-01 > Transition dipole moment: 0 -> 28 -7.415263e-04 -4.572614e-05 3.590678e-03 3.666731e-03 -1.884772e-03 -1.162243e-04 9.126595e-03 9.319904e-03 > Transition dipole moment: 0 -> 29 7.295746e-04 7.584687e-04 3.380568e-03 3.540592e-03 1.854394e-03 1.927836e-03 8.592548e-03 8.999290e-03 > Transition dipole moment: 0 -> 30 4.148364e-02 -1.503146e-02 4.999623e-03 4.440533e-02 1.054409e-01 -3.820616e-02 1.270778e-02 1.128671e-01 > Transition dipole moment: 0 -> 31 -8.853691e-04 6.803103e-03 -2.474594e-02 2.567932e-02 -2.250384e-03 1.729177e-02 -6.289791e-02 6.527034e-02 > Transition dipole moment: 0 -> 32 -1.727709e-02 -2.391193e-02 -7.240577e-03 3.037604e-02 -4.391398e-02 -6.077807e-02 -1.840371e-02 7.720821e-02 > Transition dipole moment: 0 -> 33 1.250884e-03 -1.090756e-02 5.395719e-02 5.506286e-02 3.179431e-03 -2.772425e-02 1.371455e-01 1.399558e-01 > Transition dipole moment: 0 -> 34 2.411139e-02 4.978214e-02 1.479295e-02 5.725777e-02 6.128505e-02 1.265336e-01 3.759993e-02 1.455348e-01 > Transition dipole moment: 0 -> 35 6.226320e-02 9.907185e-03 -8.690000e-03 6.364255e-02 1.582573e-01 2.518156e-02 -2.208778e-02 1.617633e-01 > Transition dipole moment: 0 -> 36 9.635872e-03 -1.083334e-02 3.249172e-02 3.557981e-02 2.449195e-02 -2.753560e-02 8.258574e-02 9.043489e-02 > Transition dipole moment: 0 -> 37 -2.585384e-02 3.773982e-02 2.098166e-02 5.032838e-02 -6.571392e-02 9.592509e-02 5.333006e-02 1.279220e-01 > Transition dipole moment: 0 -> 38 1.987944e-02 -3.151857e-02 1.546417e-02 4.034542e-02 5.052850e-02 -8.011223e-02 3.930601e-02 1.025478e-01 > Transition dipole moment: 0 -> 39 9.358366e-02 -2.583612e-03 3.277476e-03 9.367666e-02 2.378660e-01 -6.566888e-03 8.330514e-03 2.381024e-01 > Transition dipole moment: 0 -> 40 -2.121867e-02 2.819421e-03 2.188450e-02 3.061230e-02 -5.393250e-02 7.166254e-03 5.562486e-02 7.780871e-02 > Transition dipole moment: 0 -> 41 8.135149e-02 -2.050442e-02 -2.778422e-03 8.394174e-02 2.067749e-01 -5.211706e-02 -7.062046e-03 2.133587e-01 > Transition dipole moment: 0 -> 42 2.137909e-01 -1.906193e-02 -2.085162e-03 2.146492e-01 5.434025e-01 -4.845060e-02 -5.299955e-03 5.455839e-01 > Transition dipole moment: 0 -> 43 -4.330563e-02 2.869868e-03 9.543046e-04 4.341110e-02 -1.100719e-01 7.294479e-03 2.425601e-03 1.103400e-01 > Transition dipole moment: 0 -> 44 -1.361506e-03 3.009007e-03 7.289485e-02 7.296963e-02 -3.460604e-03 7.648135e-03 1.852803e-01 1.854703e-01 > Transition dipole moment: 0 -> 45 -9.507619e-03 8.751733e-02 3.362643e-03 8.809645e-02 -2.416596e-02 2.224469e-01 8.546989e-03 2.239189e-01 > Transition dipole moment: 0 -> 46 2.616599e-01 -2.958601e-03 1.746857e-03 2.616825e-01 6.650733e-01 -7.520016e-03 4.440068e-03 6.651307e-01 > Transition dipole moment: 0 -> 47 -5.714431e-02 -4.582469e-03 1.848198e-03 5.735754e-02 -1.452464e-01 -1.164748e-02 4.697651e-03 1.457883e-01 > Transition dipole moment: 0 -> 48 7.118090e-03 -1.533227e-03 -3.355731e-02 3.433819e-02 1.809238e-02 -3.897076e-03 -8.529420e-02 8.727899e-02 > Transition dipole moment: 0 -> 49 1.566322e-02 -3.421179e-02 2.121289e-03 3.768664e-02 3.981194e-02 -8.695771e-02 5.391781e-03 9.578990e-02 < Core kinetic: 4.912426e-02 1.336750e+00 < Core repulsion: 2.661253e+01 7.241697e+02 > Core kinetic: 1.566540e-01 4.262807e+00 > Core repulsion: 2.653413e+01 7.220363e+02 < (inc. core rep.): -4.962114e+00 -1.350271e+02 < Total: -4.912990e+00 -1.336903e+02 < Error: 2.472993e-05 6.729411e-04 > (inc. core rep.): 1.258433e+01 3.424398e+02 > Total: 1.274098e+01 3.467026e+02 > Error: 5.667189e-03 1.542133e-01 < Atom coordinates: 0 C -1.558525e-03 3.785393e-02 -1.021888e-05 -8.247361e-04 2.003143e-02 -5.407600e-06 < Atom coordinates: 1 C 2.824432e+00 -2.846395e-02 3.763230e-03 1.494625e+00 -1.506247e-02 1.991416e-03 < Atom coordinates: 2 H -6.674859e-01 1.978546e+00 1.855722e-03 -3.532183e-01 1.047001e+00 9.820059e-04 < Atom coordinates: 3 H -7.012075e-01 -9.889352e-01 -1.746840e+00 -3.710630e-01 -5.233219e-01 -9.243879e-01 < Atom coordinates: 4 H -7.050673e-01 -9.897720e-01 1.712247e+00 -3.731056e-01 -5.237648e-01 9.060822e-01 < Atom coordinates: 5 H 3.505436e+00 9.882706e-01 -1.710721e+00 1.854997e+00 5.229703e-01 -9.052747e-01 < Atom coordinates: 6 H 3.463854e+00 9.958689e-01 1.728439e+00 1.832992e+00 5.269911e-01 9.146506e-01 < Atom coordinates: 7 H 3.520930e+00 -1.976287e+00 2.737818e-05 1.863196e+00 -1.045806e+00 1.448791e-05 > Atom coordinates: 0 C -1.815279e-03 3.773439e-02 -3.691111e-05 -9.606040e-04 1.996818e-02 -1.953252e-05 > Atom coordinates: 1 C 2.824828e+00 -2.840237e-02 3.778706e-03 1.494834e+00 -1.502988e-02 1.999605e-03 > Atom coordinates: 2 H -6.718594e-01 1.986504e+00 1.946505e-03 -3.555327e-01 1.051213e+00 1.030046e-03 > Atom coordinates: 3 H -7.054198e-01 -9.922521e-01 -1.753823e+00 -3.732921e-01 -5.250772e-01 -9.280831e-01 > Atom coordinates: 4 H -7.093199e-01 -9.931053e-01 1.719301e+00 -3.753559e-01 -5.255287e-01 9.098147e-01 > Atom coordinates: 5 H 3.509149e+00 9.929806e-01 -1.719636e+00 1.856962e+00 5.254627e-01 -9.099923e-01 > Atom coordinates: 6 H 3.467431e+00 1.000634e+00 1.737379e+00 1.834885e+00 5.295125e-01 9.193812e-01 > Atom coordinates: 7 H 3.524817e+00 -1.986379e+00 -2.453161e-05 1.865253e+00 -1.051146e+00 -1.298157e-05 < Center of Mass: 1.409688e+00 4.008523e-03 9.965621e-04 7.459748e-01 2.121219e-03 5.273579e-04 > Center of Mass: 1.409688e+00 4.008531e-03 9.965637e-04 7.459748e-01 2.121223e-03 5.273588e-04 < Atom momenta: 0 C -9.906610e-02 3.809604e-03 -6.383149e-04 -8.254553e+00 3.174303e-01 -5.318675e-02 < Atom momenta: 1 C 9.908371e-02 -7.510486e-03 -1.030132e-03 8.256020e+00 -6.258013e-01 -8.583441e-02 < Atom momenta: 2 H -3.232982e-02 5.922868e-02 -1.817894e-04 -2.693840e+00 4.935152e+00 -1.514736e-02 < Atom momenta: 3 H -2.977521e-02 -2.834103e-02 -4.405927e-02 -2.480980e+00 -2.361479e+00 -3.671181e+00 < Atom momenta: 4 H -3.120451e-02 -2.977247e-02 4.499916e-02 -2.600075e+00 -2.480752e+00 3.749496e+00 < Atom momenta: 5 H 3.111822e-02 2.982549e-02 -4.592408e-02 2.592885e+00 2.485170e+00 -3.826564e+00 < Atom momenta: 6 H 3.006715e-02 3.003375e-02 4.668773e-02 2.505306e+00 2.502523e+00 3.890194e+00 < Atom momenta: 7 H 3.210655e-02 -5.727355e-02 1.466992e-04 2.675236e+00 -4.772244e+00 1.222352e-02 > Atom momenta: 0 C -1.153852e-01 -3.787500e-03 -2.333301e-03 -9.614323e+00 -3.155884e-01 -1.944193e-01 > Atom momenta: 1 C 1.243207e-01 -3.599050e-03 -4.525439e-05 1.035886e+01 -2.998861e-01 -3.770763e-03 > Atom momenta: 2 H -5.557780e-02 1.014982e-01 3.026250e-04 -4.630948e+00 8.457208e+00 2.521583e-02 > Atom momenta: 3 H -5.216518e-02 -4.594814e-02 -8.115477e-02 -4.346595e+00 -3.828568e+00 -6.762115e+00 > Atom momenta: 4 H -5.380789e-02 -4.746327e-02 8.246903e-02 -4.483472e+00 -3.954814e+00 6.871624e+00 > Atom momenta: 5 H 5.082544e-02 5.482967e-02 -9.326914e-02 4.234963e+00 4.568610e+00 -7.771528e+00 > Atom momenta: 6 H 4.905319e-02 5.532888e-02 9.416090e-02 4.087292e+00 4.610206e+00 7.845833e+00 > Atom momenta: 7 H 5.273676e-02 -1.108588e-01 -1.300948e-04 4.394221e+00 -9.237168e+00 -1.083998e-02 < Energy of MO: 0 occ -1.382834e+00 -3.762912e+01 < Energy of MO: 1 occ -9.483738e-01 -2.580677e+01 < Energy of MO: 2 occ -6.885512e-01 -1.873658e+01 < Energy of MO: 3 occ -6.814889e-01 -1.854440e+01 < Energy of MO: 4 occ -5.646326e-01 -1.536456e+01 < Energy of MO: 5 occ -4.968232e-01 -1.351936e+01 < Energy of MO: 6 occ -4.883630e-01 -1.328914e+01 < Energy of MO: 7 unocc 1.371690e-01 3.732589e+00 < Energy of MO: 8 unocc 1.618090e-01 4.403083e+00 < Energy of MO: 9 unocc 2.484445e-01 6.760572e+00 < Energy of MO: 10 unocc 2.535387e-01 6.899194e+00 < Energy of MO: 11 unocc 2.586363e-01 7.037909e+00 < Energy of MO: 12 unocc 2.609540e-01 7.100976e+00 < Energy of MO: 13 unocc 3.405706e-01 9.267471e+00 > Energy of MO: 0 occ -3.383851e+00 -9.208001e+01 > Energy of MO: 1 occ -2.904180e+00 -7.902739e+01 > Energy of MO: 2 occ -2.776539e+00 -7.555409e+01 > Energy of MO: 3 occ -2.772172e+00 -7.543525e+01 > Energy of MO: 4 occ -2.550017e+00 -6.939006e+01 > Energy of MO: 5 occ -2.283772e+00 -6.214509e+01 > Energy of MO: 6 occ -2.277190e+00 -6.196600e+01 > Energy of MO: 7 unocc -2.080141e+00 -5.660397e+01 > Energy of MO: 8 unocc -1.987772e+00 -5.409047e+01 > Energy of MO: 9 unocc -1.986913e+00 -5.406708e+01 > Energy of MO: 10 unocc -1.811922e+00 -4.930531e+01 > Energy of MO: 11 unocc -1.656371e+00 -4.507252e+01 > Energy of MO: 12 unocc -1.638949e+00 -4.459842e+01 > Energy of MO: 13 unocc -1.628901e+00 -4.432500e+01 < Electronic energy(SCF): -5.414361e+00 -1.473334e+02 > Electronic energy(SCF): 1.235527e+01 3.362066e+02 < Core repulsion energy: 2.655647e+01 7.226442e+02 > Core repulsion energy: 2.643511e+01 7.193417e+02 < Total Dipole moment(SCF): 1.296555e-01 -2.669343e-02 -9.035257e-03 1.326828e-01 3.295515e-01 -6.784794e-02 -2.296534e-02 3.372461e-01 > Total Dipole moment(SCF): 6.933510e+00 -1.572897e-01 1.352774e-03 6.935294e+00 1.762323e+01 -3.997906e-01 3.438409e-03 1.762776e+01 < Electronic Dipole moment(SCF): 1.573457e-01 -1.608115e-02 4.783064e-03 1.582376e-01 3.999329e-01 -4.087421e-02 1.215734e-02 4.022000e-01 > Electronic Dipole moment(SCF): 6.962931e+00 -1.473949e-01 1.503255e-02 6.964507e+00 1.769801e+01 -3.746406e-01 3.820893e-02 1.770201e+01 < Core Dipole moment: -2.769017e-02 -1.061228e-02 -1.381832e-02 3.271562e-02 -7.038140e-02 -2.697373e-02 -3.512268e-02 8.315483e-02 > Core Dipole moment: -2.942093e-02 -9.894743e-03 -1.367977e-02 3.392099e-02 -7.478056e-02 -2.514993e-02 -3.477052e-02 8.621857e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -5.004918e-02 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -5.109657e-02 < Mulliken charge(SCF): 0 2 H 1.000000e+00 2.273621e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 1.168565e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 1.432381e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 1.522947e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 1.541167e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 2.175894e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -5.453310e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.798629e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Excitation energies: 1 4.250647e-01 1.156669e+01 9.850148e-01 (6 -> 7) < Excitation energies: 2 4.330299e-01 1.178344e+01 9.847772e-01 (5 -> 7) < Excitation energies: 3 4.473106e-01 1.217204e+01 9.815356e-01 (6 -> 8) < Excitation energies: 4 4.540691e-01 1.235595e+01 9.780867e-01 (5 -> 8) < Excitation energies: 5 4.963950e-01 1.350770e+01 9.919820e-01 (4 -> 7) < Excitation energies: 6 5.067381e-01 1.378916e+01 9.546059e-01 (4 -> 8) < Excitation energies: 7 5.140049e-01 1.398690e+01 6.826512e-01 (6 -> 12) < Excitation energies: 8 5.177477e-01 1.408875e+01 -7.013659e-01 (6 -> 11) < Excitation energies: 9 5.323458e-01 1.448598e+01 -6.301567e-01 (6 -> 9) < Excitation energies: 10 5.346827e-01 1.454957e+01 6.656639e-01 (6 -> 12) < Excitation energies: 11 5.368802e-01 1.460937e+01 6.264510e-01 (6 -> 10) < Excitation energies: 12 5.438300e-01 1.479849e+01 6.384327e-01 (6 -> 11) < Excitation energies: 13 5.703423e-01 1.551993e+01 6.783310e-01 (5 -> 11) < Excitation energies: 14 5.727865e-01 1.558644e+01 8.771400e-01 (4 -> 9) < Excitation energies: 15 5.767395e-01 1.569401e+01 8.844369e-01 (4 -> 10) < Excitation energies: 16 5.827954e-01 1.585880e+01 -6.842935e-01 (4 -> 11) < Excitation energies: 17 5.832581e-01 1.587139e+01 7.103478e-01 (4 -> 12) < Excitation energies: 18 5.992498e-01 1.630655e+01 7.935927e-01 (6 -> 13) < Excitation energies: 19 6.032571e-01 1.641559e+01 6.519427e-01 (5 -> 12) < Excitation energies: 20 6.127487e-01 1.667387e+01 7.732106e-01 (5 -> 13) < Excitation energies: 21 6.156582e-01 1.675305e+01 9.851752e-01 (3 -> 7) < Excitation energies: 22 6.226554e-01 1.694345e+01 9.836885e-01 (2 -> 7) < Excitation energies: 23 6.490809e-01 1.766253e+01 9.451999e-01 (3 -> 8) < Excitation energies: 24 6.552197e-01 1.782958e+01 9.430867e-01 (2 -> 8) < Excitation energies: 25 7.036136e-01 1.914645e+01 6.873401e-01 (4 -> 13) < Excitation energies: 26 7.197492e-01 1.958553e+01 -6.599491e-01 (2 -> 9) < Excitation energies: 27 7.233971e-01 1.968480e+01 -6.971739e-01 (3 -> 11) < Excitation energies: 28 7.324467e-01 1.993105e+01 6.076907e-01 (3 -> 9) < Excitation energies: 29 7.333408e-01 1.995538e+01 7.537847e-01 (3 -> 12) < Excitation energies: 30 7.344333e-01 1.998511e+01 6.476901e-01 (2 -> 12) < Excitation energies: 31 7.355672e-01 2.001596e+01 6.638419e-01 (3 -> 11) < Excitation energies: 32 7.802559e-01 2.123201e+01 6.518153e-01 (2 -> 11) < Excitation energies: 33 7.832733e-01 2.131412e+01 9.863225e-01 (3 -> 13) < Excitation energies: 34 7.919658e-01 2.155066e+01 9.518264e-01 (2 -> 13) < Excitation energies: 35 8.207833e-01 2.233483e+01 5.805965e-01 (4 -> 13) < Excitation energies: 36 9.026366e-01 2.456219e+01 9.091001e-01 (1 -> 7) < Excitation energies: 37 9.558846e-01 2.601115e+01 8.836987e-01 (1 -> 8) < Excitation energies: 38 9.967996e-01 2.712451e+01 9.951272e-01 (1 -> 9) < Excitation energies: 39 1.001884e+00 2.726286e+01 9.948020e-01 (1 -> 10) < Excitation energies: 40 1.007437e+00 2.741397e+01 9.906498e-01 (1 -> 11) < Excitation energies: 41 1.010008e+00 2.748395e+01 9.899830e-01 (1 -> 12) < Excitation energies: 42 1.082549e+00 2.945790e+01 9.739056e-01 (1 -> 13) < Excitation energies: 43 1.342547e+00 3.653286e+01 9.737131e-01 (0 -> 7) < Excitation energies: 44 1.348208e+00 3.668691e+01 9.927295e-01 (0 -> 8) < Excitation energies: 45 1.426916e+00 3.882868e+01 8.965888e-01 (0 -> 9) < Excitation energies: 46 1.434287e+00 3.902924e+01 8.882785e-01 (0 -> 10) < Excitation energies: 47 1.437392e+00 3.911373e+01 9.024894e-01 (0 -> 12) < Excitation energies: 48 1.441398e+00 3.922274e+01 9.126902e-01 (0 -> 11) < Excitation energies: 49 1.543896e+00 4.201187e+01 9.837226e-01 (0 -> 13) > Excitation energies: 1 1.393459e-01 3.791824e+00 9.661083e-01 (6 -> 7) > Excitation energies: 2 1.467987e-01 3.994628e+00 2.892032e-02 (6 -> 7) > Excitation energies: 3 2.616485e-01 7.119874e+00 9.965972e-01 (6 -> 9) > Excitation energies: 4 2.640593e-01 7.185478e+00 9.391193e-01 (6 -> 8) > Excitation energies: 5 2.690621e-01 7.321611e+00 1.931969e-02 (6 -> 8) > Excitation energies: 6 2.722513e-01 7.408395e+00 9.556989e-01 (6 -> 10) > Excitation energies: 7 2.724900e-01 7.414890e+00 3.353132e-01 (6 -> 8) > Excitation energies: 8 2.808395e-01 7.642093e+00 2.262403e-01 (5 -> 7) > Excitation energies: 9 4.140103e-01 1.126588e+01 9.787631e-01 (6 -> 11) > Excitation energies: 10 4.230125e-01 1.151085e+01 -1.068907e-01 (5 -> 7) > Excitation energies: 11 4.406043e-01 1.198955e+01 7.478497e-01 (6 -> 13) > Excitation energies: 12 4.410347e-01 1.200126e+01 1.106454e-01 (6 -> 13) > Excitation energies: 13 4.481589e-01 1.219512e+01 7.095031e-01 (6 -> 12) > Excitation energies: 14 4.484975e-01 1.220434e+01 7.472070e-01 (5 -> 12) > Excitation energies: 15 5.446132e-01 1.481980e+01 1.092701e-02 (5 -> 13) > Excitation energies: 16 5.447448e-01 1.482338e+01 9.555613e-01 (4 -> 8) > Excitation energies: 17 5.818007e-01 1.583173e+01 4.304512e-01 (5 -> 13) > Excitation energies: 18 6.180689e-01 1.681865e+01 -6.322524e-01 (4 -> 10) > Excitation energies: 19 6.910987e-01 1.880590e+01 1.485229e-02 (6 -> 11) > Excitation energies: 20 6.954518e-01 1.892436e+01 1.487385e-02 (5 -> 11) > Excitation energies: 21 7.792055e-01 2.120343e+01 9.825896e-01 (4 -> 12) > Excitation energies: 22 7.838013e-01 2.132849e+01 1.017145e-02 (4 -> 11) > Excitation energies: 23 7.846307e-01 2.135106e+01 7.580305e-03 (6 -> 9) > Excitation energies: 24 7.870640e-01 2.141727e+01 9.639544e-01 (4 -> 13) > Excitation energies: 25 7.881635e-01 2.144719e+01 -1.532071e-02 (4 -> 13) > Excitation energies: 26 7.889944e-01 2.146980e+01 5.000149e-02 (4 -> 13) > Excitation energies: 27 8.080111e-01 2.198728e+01 -5.983680e-02 (4 -> 10) > Excitation energies: 28 9.071261e-01 2.468435e+01 2.474101e-02 (4 -> 8) > Excitation energies: 29 9.074499e-01 2.469317e+01 4.908794e-02 (4 -> 11) > Excitation energies: 30 9.213711e-01 2.507198e+01 7.011120e-01 (4 -> 11) > Excitation energies: 31 9.568531e-01 2.603751e+01 9.987546e-01 (3 -> 10) > Excitation energies: 32 9.617216e-01 2.616999e+01 9.930031e-01 (2 -> 10) > Excitation energies: 33 1.112175e+00 3.026405e+01 9.988106e-01 (3 -> 11) > Excitation energies: 34 1.116042e+00 3.036929e+01 9.774356e-01 (2 -> 11) > Excitation energies: 35 1.123126e+00 3.056206e+01 8.327802e-01 (3 -> 12) > Excitation energies: 36 1.133622e+00 3.084767e+01 9.582938e-01 (2 -> 12) > Excitation energies: 37 1.138474e+00 3.097970e+01 7.608218e-01 (3 -> 13) > Excitation energies: 38 1.141031e+00 3.104927e+01 7.332030e-01 (2 -> 13) > Excitation energies: 39 1.177800e+00 3.204981e+01 3.918078e-01 (1 -> 10) > Excitation energies: 40 1.206886e+00 3.284131e+01 1.563479e-01 (4 -> 12) > Excitation energies: 41 1.214690e+00 3.305367e+01 -3.023736e-01 (1 -> 11) > Excitation energies: 42 1.227470e+00 3.340143e+01 -5.299201e-01 (1 -> 11) > Excitation energies: 43 1.296892e+00 3.529050e+01 9.974382e-01 (0 -> 7) > Excitation energies: 44 1.391705e+00 3.787052e+01 9.993165e-01 (0 -> 8) > Excitation energies: 45 1.392341e+00 3.788783e+01 9.992704e-01 (0 -> 9) > Excitation energies: 46 1.588708e+00 4.323128e+01 9.748334e-01 (0 -> 10) > Excitation energies: 47 1.706583e+00 4.643887e+01 9.915369e-01 (0 -> 11) > Excitation energies: 48 1.719353e+00 4.678634e+01 9.954429e-01 (0 -> 12) > Excitation energies: 49 1.729365e+00 4.705880e+01 9.949925e-01 (0 -> 13) < Total dipole moment: 0 1.296555e-01 -2.669343e-02 -9.035257e-03 1.326828e-01 3.295515e-01 -6.784794e-02 -2.296534e-02 3.372461e-01 < Total dipole moment: 1 2.271584e-01 -1.848968e-02 2.700061e-03 2.279256e-01 5.773791e-01 -4.699609e-02 6.862872e-03 5.793293e-01 < Total dipole moment: 2 1.417090e-01 -2.965175e-02 -8.844336e-03 1.450479e-01 3.601884e-01 -7.536724e-02 -2.248006e-02 3.686750e-01 < Total dipole moment: 3 2.579075e-01 -1.890942e-02 8.428452e-04 2.586011e-01 6.555355e-01 -4.806296e-02 2.142299e-03 6.572986e-01 < Total dipole moment: 4 1.760561e-01 -2.952569e-02 -1.053966e-02 1.788256e-01 4.474900e-01 -7.504682e-02 -2.678916e-02 4.545294e-01 < Total dipole moment: 5 2.003059e-01 -4.237116e-02 -1.893238e-02 2.056118e-01 5.091269e-01 -1.076968e-01 -4.812133e-02 5.226131e-01 < Total dipole moment: 6 2.224858e-01 -4.027813e-02 -1.922197e-02 2.269179e-01 5.655026e-01 -1.023768e-01 -4.885738e-02 5.767679e-01 < Total dipole moment: 7 -1.414402e-01 -2.542136e-02 -2.947613e-04 1.437069e-01 -3.595053e-01 -6.461466e-02 -7.492088e-04 3.652666e-01 < Total dipole moment: 8 5.082863e-01 -8.209752e-03 6.860894e-03 5.083989e-01 1.291935e+00 -2.086711e-02 1.743866e-02 1.292221e+00 < Total dipole moment: 9 -8.336385e-02 -2.344020e-02 -2.005834e-03 8.661984e-02 -2.118898e-01 -5.957906e-02 -5.098324e-03 2.201657e-01 < Total dipole moment: 10 4.367665e-03 -1.374832e-03 -4.081085e-04 4.597087e-03 1.110150e-02 -3.494474e-03 -1.037309e-03 1.168463e-02 < Total dipole moment: 11 4.500944e-01 -4.085653e-03 8.772689e-05 4.501130e-01 1.144026e+00 -1.038470e-02 2.229796e-04 1.144073e+00 < Total dipole moment: 12 4.262833e-01 -1.713231e-02 2.098214e-03 4.266326e-01 1.083504e+00 -4.354599e-02 5.333130e-03 1.084392e+00 < Total dipole moment: 13 2.847585e-01 -5.032732e-02 4.170029e-03 2.892017e-01 7.237841e-01 -1.279193e-01 1.059916e-02 7.350776e-01 < Total dipole moment: 14 -1.939371e-01 -1.159121e-01 -2.996185e-02 2.279143e-01 -4.929392e-01 -2.946191e-01 -7.615543e-02 5.793005e-01 < Total dipole moment: 15 6.958226e-01 6.016145e-02 -2.638377e-02 6.989167e-01 1.768605e+00 1.529152e-01 -6.706088e-02 1.776469e+00 < Total dipole moment: 16 2.904763e-01 -3.809458e-02 6.552217e-03 2.930368e-01 7.383172e-01 -9.682678e-02 1.665408e-02 7.448255e-01 < Total dipole moment: 17 1.424529e-01 1.042087e-03 4.359011e-03 1.425233e-01 3.620791e-01 2.648723e-03 1.107950e-02 3.622583e-01 < Total dipole moment: 18 3.267697e-01 -1.387051e-02 -3.777196e-03 3.270857e-01 8.305658e-01 -3.525533e-02 -9.600677e-03 8.313692e-01 < Total dipole moment: 19 1.833394e-02 1.512856e-02 4.434058e-03 2.417990e-02 4.660024e-02 3.845296e-02 1.127025e-02 6.145918e-02 < Total dipole moment: 20 3.451427e-01 -3.786597e-02 2.388114e-03 3.472219e-01 8.772654e-01 -9.624572e-02 6.069982e-03 8.825501e-01 < Total dipole moment: 21 -1.309988e-02 -5.525095e-02 -4.584883e-03 5.696750e-02 -3.329659e-02 -1.404339e-01 -1.165361e-02 1.447970e-01 < Total dipole moment: 22 4.018151e-02 -8.098549e-03 -2.434795e-02 4.767560e-02 1.021312e-01 -2.058446e-02 -6.188633e-02 1.211793e-01 < Total dipole moment: 23 5.002605e-02 -5.241209e-02 -5.473645e-03 7.266081e-02 1.271536e-01 -1.332183e-01 -1.391262e-02 1.846854e-01 < Total dipole moment: 24 9.546333e-02 -1.125785e-02 -2.370918e-02 9.900561e-02 2.426436e-01 -2.861459e-02 -6.026274e-02 2.516472e-01 < Total dipole moment: 25 1.287092e-01 -3.172162e-02 -1.450416e-02 1.333518e-01 3.271463e-01 -8.062834e-02 -3.686591e-02 3.389465e-01 < Total dipole moment: 26 -2.676215e-01 -3.765281e-02 -1.797900e-02 2.708546e-01 -6.802261e-01 -9.570393e-02 -4.569806e-02 6.884439e-01 < Total dipole moment: 27 2.330904e-01 -3.841759e-02 -4.753148e-03 2.362830e-01 5.924568e-01 -9.764781e-02 -1.208130e-02 6.005715e-01 < Total dipole moment: 28 -1.027481e-01 -5.878513e-02 -1.179761e-02 1.189624e-01 -2.611598e-01 -1.494169e-01 -2.998654e-02 3.023723e-01 < Total dipole moment: 29 -1.813418e-01 -5.926066e-03 -1.364928e-03 1.814437e-01 -4.609249e-01 -1.506256e-02 -3.469301e-03 4.611840e-01 < Total dipole moment: 30 1.164943e-01 2.823457e-02 -6.095560e-03 1.200220e-01 2.960991e-01 7.176513e-02 -1.549337e-02 3.050655e-01 < Total dipole moment: 31 3.816331e-01 -3.117206e-03 -9.005612e-03 3.817521e-01 9.700148e-01 -7.923149e-03 -2.288999e-02 9.703171e-01 < Total dipole moment: 32 1.920828e-01 -3.846657e-02 -6.746100e-03 1.960128e-01 4.882259e-01 -9.777228e-02 -1.714688e-02 4.982148e-01 < Total dipole moment: 33 1.172546e-01 -4.554781e-02 8.983112e-04 1.257937e-01 2.980316e-01 -1.157710e-01 2.283280e-03 3.197358e-01 < Total dipole moment: 34 1.769175e-01 -1.569319e-03 -1.745718e-02 1.777836e-01 4.496794e-01 -3.988812e-03 -4.437173e-02 4.518809e-01 < Total dipole moment: 35 1.134022e-01 -1.511764e-02 -1.199453e-02 1.150325e-01 2.882397e-01 -3.842522e-02 -3.048707e-02 2.923835e-01 < Total dipole moment: 36 1.361537e-01 -3.889753e-02 -1.325458e-02 1.422200e-01 3.460682e-01 -9.886768e-02 -3.368979e-02 3.614872e-01 < Total dipole moment: 37 1.486258e-01 -3.489399e-02 -1.512987e-02 1.534149e-01 3.777692e-01 -8.869169e-02 -3.845629e-02 3.899419e-01 < Total dipole moment: 38 -4.522383e-01 -1.445474e-01 -3.521509e-02 4.760814e-01 -1.149475e+00 -3.674030e-01 -8.950784e-02 1.210078e+00 < Total dipole moment: 39 7.320815e-01 8.281229e-02 -3.063962e-02 7.373873e-01 1.860766e+00 2.104879e-01 -7.787816e-02 1.874252e+00 < Total dipole moment: 40 4.599327e-01 -7.914452e-02 1.932851e-02 4.670926e-01 1.169033e+00 -2.011653e-01 4.912818e-02 1.187231e+00 < Total dipole moment: 41 -1.550706e-01 2.798741e-02 1.185494e-02 1.580213e-01 -3.941502e-01 7.113693e-02 3.013227e-02 4.016501e-01 < Total dipole moment: 42 2.551398e-01 -2.953427e-02 -9.006860e-03 2.570013e-01 6.485007e-01 -7.506864e-02 -2.289316e-02 6.532324e-01 < Total dipole moment: 43 7.640952e-02 -7.320531e-02 -3.061982e-02 1.101590e-01 1.942137e-01 -1.860694e-01 -7.782784e-02 2.799963e-01 < Total dipole moment: 44 1.097159e-01 -7.496803e-02 -3.255293e-02 1.368118e-01 2.788700e-01 -1.905498e-01 -8.274131e-02 3.477410e-01 < Total dipole moment: 45 -2.793556e-01 -1.361027e-01 -5.086419e-02 3.148819e-01 -7.100512e-01 -3.459386e-01 -1.292839e-01 8.003502e-01 < Total dipole moment: 46 4.387081e-01 4.840925e-03 -4.716630e-02 4.412628e-01 1.115085e+00 1.230441e-02 -1.198848e-01 1.121578e+00 < Total dipole moment: 47 -1.052238e-01 -2.404008e-02 -4.255750e-03 1.080189e-01 -2.674524e-01 -6.110379e-02 -1.081704e-02 2.745568e-01 < Total dipole moment: 48 3.117621e-01 -9.749449e-02 1.726886e-03 3.266554e-01 7.924203e-01 -2.478063e-01 4.389307e-03 8.302754e-01 < Total dipole moment: 49 2.039538e-01 -6.390936e-02 -2.538787e-02 2.152349e-01 5.183988e-01 -1.624414e-01 -6.452953e-02 5.470728e-01 > Total dipole moment: 0 6.933510e+00 -1.572897e-01 1.352774e-03 6.935294e+00 1.762323e+01 -3.997906e-01 3.438409e-03 1.762776e+01 > Total dipole moment: 1 8.237428e+00 -1.837578e-01 9.927655e-03 8.239484e+00 2.093746e+01 -4.670659e-01 2.523359e-02 2.094268e+01 > Total dipole moment: 2 6.934678e+00 -1.573134e-01 1.360458e-03 6.936462e+00 1.762620e+01 -3.998508e-01 3.457941e-03 1.763073e+01 > Total dipole moment: 3 8.156728e+00 -1.728703e-01 6.710129e-03 8.158562e+00 2.073234e+01 -4.393926e-01 1.705545e-02 2.073700e+01 > Total dipole moment: 4 8.022678e+00 -1.817438e-01 8.100167e-03 8.024741e+00 2.039162e+01 -4.619466e-01 2.058858e-02 2.039686e+01 > Total dipole moment: 5 6.934277e+00 -1.573039e-01 1.356964e-03 6.936061e+00 1.762518e+01 -3.998268e-01 3.449060e-03 1.762971e+01 > Total dipole moment: 6 7.244878e+00 -1.743692e-01 1.855801e-03 7.246976e+00 1.841465e+01 -4.432025e-01 4.716976e-03 1.841998e+01 > Total dipole moment: 7 7.076137e+00 -1.608345e-01 2.215474e-03 7.077965e+00 1.798575e+01 -4.088006e-01 5.631175e-03 1.799040e+01 > Total dipole moment: 8 7.005539e+00 -1.581131e-01 1.461279e-03 7.007323e+00 1.780631e+01 -4.018834e-01 3.714201e-03 1.781084e+01 > Total dipole moment: 9 7.285820e+00 -2.825737e-01 -3.796408e-02 7.291396e+00 1.851871e+01 -7.182310e-01 -9.649509e-02 1.853288e+01 > Total dipole moment: 10 6.951456e+00 -1.596961e-01 1.285260e-03 6.953291e+00 1.766884e+01 -4.059070e-01 3.266805e-03 1.767351e+01 > Total dipole moment: 11 7.078944e+00 5.761693e-02 2.610786e-02 7.079227e+00 1.799288e+01 1.464477e-01 6.635957e-02 1.799360e+01 > Total dipole moment: 12 6.938613e+00 -1.537526e-01 1.890524e-03 6.940317e+00 1.763620e+01 -3.908003e-01 4.805233e-03 1.764053e+01 > Total dipole moment: 13 7.046468e+00 -3.321068e-01 2.665573e-03 7.054290e+00 1.791034e+01 -8.441316e-01 6.775212e-03 1.793022e+01 > Total dipole moment: 14 7.149104e+00 -2.056693e-01 1.496920e-02 7.152077e+00 1.817121e+01 -5.227594e-01 3.804791e-02 1.817877e+01 > Total dipole moment: 15 6.933564e+00 -1.572696e-01 1.357083e-03 6.935348e+00 1.762337e+01 -3.997395e-01 3.449362e-03 1.762790e+01 > Total dipole moment: 16 7.977380e+00 -1.898734e-01 6.098310e-04 7.979639e+00 2.027648e+01 -4.826102e-01 1.550036e-03 2.028222e+01 > Total dipole moment: 17 7.011949e+00 -1.373932e-01 7.920681e-03 7.013300e+00 1.782260e+01 -3.492187e-01 2.013237e-02 1.782603e+01 > Total dipole moment: 18 7.099125e+00 -1.485975e-01 5.291811e-03 7.100682e+00 1.804418e+01 -3.776973e-01 1.345044e-02 1.804814e+01 > Total dipole moment: 19 6.933809e+00 -1.573224e-01 1.343999e-03 6.935593e+00 1.762399e+01 -3.998737e-01 3.416105e-03 1.762852e+01 > Total dipole moment: 20 6.933810e+00 -1.573162e-01 1.341562e-03 6.935595e+00 1.762399e+01 -3.998580e-01 3.409911e-03 1.762853e+01 > Total dipole moment: 21 7.037212e+00 -5.189102e-01 -7.583564e-03 7.056322e+00 1.788681e+01 -1.318938e+00 -1.927550e-02 1.793539e+01 > Total dipole moment: 22 6.933627e+00 -1.572723e-01 1.351532e-03 6.935410e+00 1.762353e+01 -3.997465e-01 3.435253e-03 1.762806e+01 > Total dipole moment: 23 6.933597e+00 -1.572920e-01 1.353285e-03 6.935381e+00 1.762345e+01 -3.997965e-01 3.439708e-03 1.762798e+01 > Total dipole moment: 24 7.099436e+00 1.886909e-01 3.267556e-02 7.102019e+00 1.804497e+01 4.796045e-01 8.305300e-02 1.805153e+01 > Total dipole moment: 25 6.933629e+00 -1.572241e-01 1.360719e-03 6.935412e+00 1.762353e+01 -3.996240e-01 3.458603e-03 1.762806e+01 > Total dipole moment: 26 6.934013e+00 -1.563534e-01 1.442050e-03 6.935775e+00 1.762451e+01 -3.974107e-01 3.665327e-03 1.762899e+01 > Total dipole moment: 27 6.937257e+00 -1.574642e-01 1.293738e-03 6.939044e+00 1.763275e+01 -4.002341e-01 3.288354e-03 1.763730e+01 > Total dipole moment: 28 6.934374e+00 -1.574373e-01 1.334881e-03 6.936161e+00 1.762542e+01 -4.001658e-01 3.392929e-03 1.762997e+01 > Total dipole moment: 29 6.935078e+00 -1.576650e-01 1.239044e-03 6.936870e+00 1.762721e+01 -4.007445e-01 3.149337e-03 1.763177e+01 > Total dipole moment: 30 7.093084e+00 -2.147011e-01 -2.036093e-02 7.096362e+00 1.802883e+01 -5.457160e-01 -5.175234e-02 1.803716e+01 > Total dipole moment: 31 6.217452e+00 -1.508203e-01 -4.727440e-03 6.219283e+00 1.580319e+01 -3.833471e-01 -1.201596e-02 1.580784e+01 > Total dipole moment: 32 6.226937e+00 -1.464224e-01 -3.984579e-03 6.228659e+00 1.582730e+01 -3.721688e-01 -1.012779e-02 1.583168e+01 > Total dipole moment: 33 6.313675e+00 -2.647669e-01 -4.649733e-02 6.319395e+00 1.604776e+01 -6.729705e-01 -1.181845e-01 1.606230e+01 > Total dipole moment: 34 6.328333e+00 -2.610817e-01 -4.384757e-02 6.333868e+00 1.608502e+01 -6.636035e-01 -1.114494e-01 1.609909e+01 > Total dipole moment: 35 6.310756e+00 -3.775290e-01 -2.872010e-03 6.322039e+00 1.604035e+01 -9.595831e-01 -7.299922e-03 1.606902e+01 > Total dipole moment: 36 6.169030e+00 -4.846918e-01 -4.321940e-03 6.188043e+00 1.568011e+01 -1.231964e+00 -1.098528e-02 1.572844e+01 > Total dipole moment: 37 6.242910e+00 1.338075e-01 3.155716e-02 6.244424e+00 1.586790e+01 3.401048e-01 8.021032e-02 1.587175e+01 > Total dipole moment: 38 6.239604e+00 2.069226e-01 3.628025e-02 6.243140e+00 1.585950e+01 5.259449e-01 9.221521e-02 1.586848e+01 > Total dipole moment: 39 6.811871e+00 -1.509971e-01 -9.459148e-04 6.813544e+00 1.731405e+01 -3.837964e-01 -2.404276e-03 1.731830e+01 > Total dipole moment: 40 6.930720e+00 -1.678919e-01 5.650630e-04 6.932753e+00 1.761614e+01 -4.267386e-01 1.436247e-03 1.762130e+01 > Total dipole moment: 41 6.887069e+00 -1.617637e-01 -2.332435e-03 6.888969e+00 1.750519e+01 -4.111624e-01 -5.928459e-03 1.751002e+01 > Total dipole moment: 42 6.650054e+00 -1.202773e-01 -6.651851e-03 6.651145e+00 1.690275e+01 -3.057145e-01 -1.690732e-02 1.690553e+01 > Total dipole moment: 43 7.515696e+00 -1.679612e-01 3.474661e-03 7.517573e+00 1.910300e+01 -4.269148e-01 8.831710e-03 1.910777e+01 > Total dipole moment: 44 7.354136e+00 -1.669695e-01 2.109410e-03 7.356032e+00 1.869235e+01 -4.243941e-01 5.361588e-03 1.869717e+01 > Total dipole moment: 45 7.351452e+00 -1.549165e-01 -1.456138e-04 7.353084e+00 1.868553e+01 -3.937586e-01 -3.701135e-04 1.868968e+01 > Total dipole moment: 46 6.402741e+00 -1.560417e-01 -5.077105e-03 6.404644e+00 1.627415e+01 -3.966184e-01 -1.290472e-02 1.627898e+01 > Total dipole moment: 47 6.469058e+00 -2.668711e-01 -4.614210e-02 6.474725e+00 1.644271e+01 -6.783187e-01 -1.172815e-01 1.645711e+01 > Total dipole moment: 48 6.318908e+00 -5.047556e-01 -6.006655e-03 6.339039e+00 1.606107e+01 -1.282961e+00 -1.526740e-02 1.611223e+01 > Total dipole moment: 49 6.381208e+00 2.462386e-01 3.860461e-02 6.386074e+00 1.621942e+01 6.258762e-01 9.812316e-02 1.623178e+01 < Electronic dipole moment: 0 1.573457e-01 -1.608115e-02 4.783064e-03 1.582376e-01 3.999329e-01 -4.087421e-02 1.215734e-02 4.022000e-01 < Electronic dipole moment: 1 2.548486e-01 -7.877400e-03 1.651838e-02 2.555048e-01 6.477605e-01 -2.002236e-02 4.198555e-02 6.494285e-01 < Electronic dipole moment: 2 1.693992e-01 -1.903946e-02 4.973986e-03 1.705383e-01 4.305698e-01 -4.839350e-02 1.264261e-02 4.334652e-01 < Electronic dipole moment: 3 2.855976e-01 -8.297140e-03 1.466117e-02 2.860940e-01 7.259169e-01 -2.108923e-02 3.726498e-02 7.271787e-01 < Electronic dipole moment: 4 2.037462e-01 -1.891341e-02 3.278657e-03 2.046485e-01 5.178714e-01 -4.807309e-02 8.333517e-03 5.201646e-01 < Electronic dipole moment: 5 2.279961e-01 -3.175888e-02 -5.114063e-03 2.302542e-01 5.795083e-01 -8.072303e-02 -1.299865e-02 5.852478e-01 < Electronic dipole moment: 6 2.501759e-01 -2.966585e-02 -5.403646e-03 2.519866e-01 6.358840e-01 -7.540307e-02 -1.373470e-02 6.404863e-01 < Electronic dipole moment: 7 -1.137501e-01 -1.480908e-02 1.352356e-02 1.155044e-01 -2.891239e-01 -3.764093e-02 3.437347e-02 2.935831e-01 < Electronic dipole moment: 8 5.359765e-01 2.402529e-03 2.067922e-02 5.363806e-01 1.362317e+00 6.106620e-03 5.256133e-02 1.363344e+00 < Electronic dipole moment: 9 -5.567368e-02 -1.282792e-02 1.181249e-02 5.834080e-02 -1.415084e-01 -3.260533e-02 3.002435e-02 1.482876e-01 < Electronic dipole moment: 10 3.205783e-02 9.237449e-03 1.341021e-02 3.595649e-02 8.148290e-02 2.347926e-02 3.408537e-02 9.139229e-02 < Electronic dipole moment: 11 4.777846e-01 6.526628e-03 1.390605e-02 4.780315e-01 1.214408e+00 1.658904e-02 3.534566e-02 1.215035e+00 < Electronic dipole moment: 12 4.539735e-01 -6.520028e-03 1.591654e-02 4.542992e-01 1.153886e+00 -1.657226e-02 4.045581e-02 1.154714e+00 < Electronic dipole moment: 13 3.124487e-01 -3.971504e-02 1.798835e-02 3.154759e-01 7.941655e-01 -1.009456e-01 4.572184e-02 8.018599e-01 < Electronic dipole moment: 14 -1.662470e-01 -1.052998e-01 -1.614352e-02 1.974505e-01 -4.225578e-01 -2.676454e-01 -4.103275e-02 5.018693e-01 < Electronic dipole moment: 15 7.235127e-01 7.077373e-02 -1.256545e-02 7.270746e-01 1.838986e+00 1.798889e-01 -3.193820e-02 1.848040e+00 < Electronic dipole moment: 16 3.181664e-01 -2.748230e-02 2.037054e-02 3.200002e-01 8.086986e-01 -6.985305e-02 5.177676e-02 8.133595e-01 < Electronic dipole moment: 17 1.701430e-01 1.165437e-02 1.817733e-02 1.715077e-01 4.324605e-01 2.962246e-02 4.620218e-02 4.359292e-01 < Electronic dipole moment: 18 3.544598e-01 -3.258229e-03 1.004113e-02 3.546170e-01 9.009472e-01 -8.281593e-03 2.552200e-02 9.013467e-01 < Electronic dipole moment: 19 4.602411e-02 2.574084e-02 1.825238e-02 5.580285e-02 1.169816e-01 6.542670e-02 4.639293e-02 1.418367e-01 < Electronic dipole moment: 20 3.728329e-01 -2.725369e-02 1.620644e-02 3.741788e-01 9.476468e-01 -6.927199e-02 4.119266e-02 9.510678e-01 < Electronic dipole moment: 21 1.459028e-02 -4.463867e-02 9.233439e-03 4.786171e-02 3.708481e-02 -1.134602e-01 2.346906e-02 1.216524e-01 < Electronic dipole moment: 22 6.787168e-02 2.513732e-03 -1.052963e-02 6.872959e-02 1.725126e-01 6.389271e-03 -2.676365e-02 1.746932e-01 < Electronic dipole moment: 23 7.771622e-02 -4.179981e-02 8.344676e-03 8.863785e-02 1.975350e-01 -1.062445e-01 2.121006e-02 2.252950e-01 < Electronic dipole moment: 24 1.231535e-01 -6.455644e-04 -9.890859e-03 1.235517e-01 3.130250e-01 -1.640861e-03 -2.514006e-02 3.140372e-01 < Electronic dipole moment: 25 1.563994e-01 -2.110934e-02 -6.858410e-04 1.578190e-01 3.975277e-01 -5.365461e-02 -1.743234e-03 4.011360e-01 < Electronic dipole moment: 26 -2.399313e-01 -2.704053e-02 -4.160675e-03 2.414861e-01 -6.098447e-01 -6.873019e-02 -1.057538e-02 6.137966e-01 < Electronic dipole moment: 27 2.607806e-01 -2.780531e-02 9.065173e-03 2.624153e-01 6.628382e-01 -7.067407e-02 2.304138e-02 6.669934e-01 < Electronic dipole moment: 28 -7.505797e-02 -4.817285e-02 2.020713e-03 8.920990e-02 -1.907784e-01 -1.224432e-01 5.136140e-03 2.267490e-01 < Electronic dipole moment: 29 -1.536516e-01 4.686215e-03 1.245339e-02 1.542267e-01 -3.905435e-01 1.191117e-02 3.165338e-02 3.920052e-01 < Electronic dipole moment: 30 1.441845e-01 3.884685e-02 7.722761e-03 1.495255e-01 3.664805e-01 9.873887e-02 1.962931e-02 3.800561e-01 < Electronic dipole moment: 31 4.093233e-01 7.495075e-03 4.812710e-03 4.094202e-01 1.040396e+00 1.905058e-02 1.223269e-02 1.040642e+00 < Electronic dipole moment: 32 2.197730e-01 -2.785429e-02 7.072222e-03 2.216440e-01 5.586073e-01 -7.079855e-02 1.797580e-02 5.633629e-01 < Electronic dipole moment: 33 1.449448e-01 -3.493553e-02 1.471663e-02 1.498201e-01 3.684130e-01 -8.879729e-02 3.740596e-02 3.808048e-01 < Electronic dipole moment: 34 2.046076e-01 9.042962e-03 -3.638855e-03 2.048397e-01 5.200608e-01 2.298492e-02 -9.249050e-03 5.206507e-01 < Electronic dipole moment: 35 1.410924e-01 -4.505362e-03 1.823789e-03 1.411761e-01 3.586211e-01 -1.145149e-02 4.635609e-03 3.588339e-01 < Electronic dipole moment: 36 1.638438e-01 -2.828525e-02 5.637400e-04 1.662684e-01 4.164496e-01 -7.189395e-02 1.432884e-03 4.226122e-01 < Electronic dipole moment: 37 1.763160e-01 -2.428171e-02 -1.311544e-03 1.779850e-01 4.481506e-01 -6.171795e-02 -3.333613e-03 4.523927e-01 < Electronic dipole moment: 38 -4.245481e-01 -1.339351e-01 -2.139677e-02 4.456877e-01 -1.079094e+00 -3.404293e-01 -5.438517e-02 1.132825e+00 < Electronic dipole moment: 39 7.597717e-01 9.342457e-02 -1.682130e-02 7.656789e-01 1.931147e+00 2.374616e-01 -4.275549e-02 1.946162e+00 < Electronic dipole moment: 40 4.876229e-01 -6.853223e-02 3.314683e-02 4.935296e-01 1.239414e+00 -1.741916e-01 8.425086e-02 1.254427e+00 < Electronic dipole moment: 41 -1.273804e-01 3.859970e-02 2.567326e-02 1.355538e-01 -3.237688e-01 9.811066e-02 6.525494e-02 3.445434e-01 < Electronic dipole moment: 42 2.828299e-01 -1.892199e-02 4.811461e-03 2.835030e-01 7.188821e-01 -4.809491e-02 1.222952e-02 7.205929e-01 < Electronic dipole moment: 43 1.040997e-01 -6.259303e-02 -1.680150e-02 1.226251e-01 2.645951e-01 -1.590957e-01 -4.270516e-02 3.116820e-01 < Electronic dipole moment: 44 1.374060e-01 -6.435575e-02 -1.873461e-02 1.528825e-01 3.492514e-01 -1.635760e-01 -4.761863e-02 3.885887e-01 < Electronic dipole moment: 45 -2.516654e-01 -1.254904e-01 -3.704587e-02 2.836472e-01 -6.396698e-01 -3.189648e-01 -9.416122e-02 7.209593e-01 < Electronic dipole moment: 46 4.663982e-01 1.545321e-02 -3.334798e-02 4.678442e-01 1.185466e+00 3.927814e-02 -8.476212e-02 1.189142e+00 < Electronic dipole moment: 47 -7.753367e-02 -1.342780e-02 9.562571e-03 7.926676e-02 -1.970710e-01 -3.413006e-02 2.430564e-02 2.014760e-01 < Electronic dipole moment: 48 3.394522e-01 -8.688221e-02 1.554521e-02 3.507392e-01 8.628017e-01 -2.208326e-01 3.951198e-02 8.914903e-01 < Electronic dipole moment: 49 2.316439e-01 -5.329708e-02 -1.156955e-02 2.379776e-01 5.887802e-01 -1.354677e-01 -2.940686e-02 6.048788e-01 > Electronic dipole moment: 0 6.962931e+00 -1.473949e-01 1.503255e-02 6.964507e+00 1.769801e+01 -3.746406e-01 3.820893e-02 1.770201e+01 > Electronic dipole moment: 1 8.266849e+00 -1.738631e-01 2.360743e-02 8.268711e+00 2.101224e+01 -4.419160e-01 6.000411e-02 2.101697e+01 > Electronic dipole moment: 2 6.964099e+00 -1.474187e-01 1.504023e-02 6.965675e+00 1.770098e+01 -3.747009e-01 3.822846e-02 1.770498e+01 > Electronic dipole moment: 3 8.186149e+00 -1.629756e-01 2.038990e-02 8.187796e+00 2.080712e+01 -4.142427e-01 5.182597e-02 2.081131e+01 > Electronic dipole moment: 4 8.052099e+00 -1.718490e-01 2.177994e-02 8.053962e+00 2.046640e+01 -4.367967e-01 5.535909e-02 2.047113e+01 > Electronic dipole moment: 5 6.963698e+00 -1.474092e-01 1.503674e-02 6.965274e+00 1.769996e+01 -3.746769e-01 3.821958e-02 1.770396e+01 > Electronic dipole moment: 6 7.274299e+00 -1.644745e-01 1.553557e-02 7.276175e+00 1.848943e+01 -4.180526e-01 3.948749e-02 1.849419e+01 > Electronic dipole moment: 7 7.105558e+00 -1.509398e-01 1.589525e-02 7.107179e+00 1.806053e+01 -3.836507e-01 4.040169e-02 1.806465e+01 > Electronic dipole moment: 8 7.034960e+00 -1.482183e-01 1.514105e-02 7.036538e+00 1.788109e+01 -3.767335e-01 3.848472e-02 1.788510e+01 > Electronic dipole moment: 9 7.315241e+00 -2.726790e-01 -2.428431e-02 7.320361e+00 1.859349e+01 -6.930810e-01 -6.172457e-02 1.860651e+01 > Electronic dipole moment: 10 6.980877e+00 -1.498013e-01 1.496503e-02 6.982500e+00 1.774362e+01 -3.807571e-01 3.803732e-02 1.774775e+01 > Electronic dipole moment: 11 7.108365e+00 6.751168e-02 3.978763e-02 7.108797e+00 1.806767e+01 1.715976e-01 1.011301e-01 1.806876e+01 > Electronic dipole moment: 12 6.968034e+00 -1.438579e-01 1.557030e-02 6.969536e+00 1.771098e+01 -3.656504e-01 3.957575e-02 1.771480e+01 > Electronic dipole moment: 13 7.075889e+00 -3.222121e-01 1.634534e-02 7.083240e+00 1.798512e+01 -8.189816e-01 4.154573e-02 1.800380e+01 > Electronic dipole moment: 14 7.178525e+00 -1.957746e-01 2.864897e-02 7.181251e+00 1.824599e+01 -4.976095e-01 7.281843e-02 1.825292e+01 > Electronic dipole moment: 15 6.962985e+00 -1.473748e-01 1.503686e-02 6.964561e+00 1.769815e+01 -3.745896e-01 3.821988e-02 1.770215e+01 > Electronic dipole moment: 16 8.006801e+00 -1.799787e-01 1.428960e-02 8.008836e+00 2.035126e+01 -4.574603e-01 3.632055e-02 2.035644e+01 > Electronic dipole moment: 17 7.041370e+00 -1.274984e-01 2.160045e-02 7.042557e+00 1.789738e+01 -3.240688e-01 5.490289e-02 1.790040e+01 > Electronic dipole moment: 18 7.128546e+00 -1.387028e-01 1.897158e-02 7.129920e+00 1.811896e+01 -3.525473e-01 4.822096e-02 1.812245e+01 > Electronic dipole moment: 19 6.963230e+00 -1.474276e-01 1.502377e-02 6.964806e+00 1.769877e+01 -3.747237e-01 3.818662e-02 1.770278e+01 > Electronic dipole moment: 20 6.963231e+00 -1.474215e-01 1.502133e-02 6.964808e+00 1.769877e+01 -3.747081e-01 3.818043e-02 1.770278e+01 > Electronic dipole moment: 21 7.066633e+00 -5.090155e-01 6.096207e-03 7.084944e+00 1.796159e+01 -1.293788e+00 1.549502e-02 1.800814e+01 > Electronic dipole moment: 22 6.963048e+00 -1.473776e-01 1.503130e-02 6.964623e+00 1.769831e+01 -3.745965e-01 3.820577e-02 1.770231e+01 > Electronic dipole moment: 23 6.963018e+00 -1.473973e-01 1.503306e-02 6.964594e+00 1.769823e+01 -3.746466e-01 3.821023e-02 1.770224e+01 > Electronic dipole moment: 24 7.128857e+00 1.985856e-01 4.635533e-02 7.131773e+00 1.811975e+01 5.047544e-01 1.178235e-01 1.812716e+01 > Electronic dipole moment: 25 6.963050e+00 -1.473294e-01 1.504049e-02 6.964625e+00 1.769831e+01 -3.744740e-01 3.822912e-02 1.770231e+01 > Electronic dipole moment: 26 6.963434e+00 -1.464586e-01 1.512182e-02 6.964990e+00 1.769929e+01 -3.722607e-01 3.843585e-02 1.770324e+01 > Electronic dipole moment: 27 6.966678e+00 -1.475694e-01 1.497351e-02 6.968257e+00 1.770753e+01 -3.750842e-01 3.805887e-02 1.771155e+01 > Electronic dipole moment: 28 6.963795e+00 -1.475426e-01 1.501465e-02 6.965374e+00 1.770021e+01 -3.750159e-01 3.816345e-02 1.770422e+01 > Electronic dipole moment: 29 6.964499e+00 -1.477703e-01 1.491882e-02 6.966083e+00 1.770200e+01 -3.755946e-01 3.791986e-02 1.770602e+01 > Electronic dipole moment: 30 7.122505e+00 -2.048064e-01 -6.681162e-03 7.125452e+00 1.810361e+01 -5.205660e-01 -1.698182e-02 1.811110e+01 > Electronic dipole moment: 31 6.246873e+00 -1.409256e-01 8.952332e-03 6.248469e+00 1.587797e+01 -3.581972e-01 2.275456e-02 1.588203e+01 > Electronic dipole moment: 32 6.256358e+00 -1.365277e-01 9.695193e-03 6.257855e+00 1.590208e+01 -3.470189e-01 2.464273e-02 1.590588e+01 > Electronic dipole moment: 33 6.343095e+00 -2.548722e-01 -3.281756e-02 6.348299e+00 1.612254e+01 -6.478206e-01 -8.341394e-02 1.613577e+01 > Electronic dipole moment: 34 6.357754e+00 -2.511869e-01 -3.016780e-02 6.362786e+00 1.615980e+01 -6.384536e-01 -7.667891e-02 1.617259e+01 > Electronic dipole moment: 35 6.340177e+00 -3.676342e-01 1.080776e-02 6.350836e+00 1.611513e+01 -9.344332e-01 2.747060e-02 1.614222e+01 > Electronic dipole moment: 36 6.198451e+00 -4.747971e-01 9.357831e-03 6.216616e+00 1.575489e+01 -1.206814e+00 2.378524e-02 1.580106e+01 > Electronic dipole moment: 37 6.272331e+00 1.437022e-01 4.523694e-02 6.274140e+00 1.594268e+01 3.652547e-01 1.149808e-01 1.594728e+01 > Electronic dipole moment: 38 6.269025e+00 2.168174e-01 4.996002e-02 6.272972e+00 1.593428e+01 5.510949e-01 1.269857e-01 1.594431e+01 > Electronic dipole moment: 39 6.841292e+00 -1.411024e-01 1.273386e-02 6.842758e+00 1.738883e+01 -3.586465e-01 3.236624e-02 1.739256e+01 > Electronic dipole moment: 40 6.960141e+00 -1.579971e-01 1.424483e-02 6.961948e+00 1.769092e+01 -4.015887e-01 3.620677e-02 1.769551e+01 > Electronic dipole moment: 41 6.916490e+00 -1.518689e-01 1.134734e-02 6.918166e+00 1.757997e+01 -3.860124e-01 2.884206e-02 1.758423e+01 > Electronic dipole moment: 42 6.679475e+00 -1.103826e-01 7.027921e-03 6.680390e+00 1.697753e+01 -2.805645e-01 1.786320e-02 1.697986e+01 > Electronic dipole moment: 43 7.545117e+00 -1.580664e-01 1.715443e-02 7.546792e+00 1.917778e+01 -4.017649e-01 4.360223e-02 1.918203e+01 > Electronic dipole moment: 44 7.383557e+00 -1.570747e-01 1.578918e-02 7.385244e+00 1.876713e+01 -3.992442e-01 4.013211e-02 1.877142e+01 > Electronic dipole moment: 45 7.380873e+00 -1.450218e-01 1.353416e-02 7.382310e+00 1.876031e+01 -3.686087e-01 3.440041e-02 1.876396e+01 > Electronic dipole moment: 46 6.432162e+00 -1.461469e-01 8.602667e-03 6.433828e+00 1.634893e+01 -3.714685e-01 2.186580e-02 1.635316e+01 > Electronic dipole moment: 47 6.498479e+00 -2.569763e-01 -3.246232e-02 6.503639e+00 1.651749e+01 -6.531688e-01 -8.251101e-02 1.653060e+01 > Electronic dipole moment: 48 6.348329e+00 -4.948609e-01 7.673117e-03 6.367592e+00 1.613585e+01 -1.257811e+00 1.950312e-02 1.618481e+01 > Electronic dipole moment: 49 6.410629e+00 2.561333e-01 5.228438e-02 6.415957e+00 1.629420e+01 6.510261e-01 1.328937e-01 1.630774e+01 < Transition dipole moment: 0 -> 1 1.803226e-02 2.262939e-02 6.081580e-01 6.088460e-01 4.583345e-02 5.751818e-02 1.545784e+00 1.547533e+00 < Transition dipole moment: 0 -> 2 7.559596e-02 6.094222e-01 -1.967128e-02 6.144079e-01 1.921458e-01 1.548997e+00 -4.999942e-02 1.561669e+00 < Transition dipole moment: 0 -> 3 -4.722128e-03 -9.527857e-03 2.090731e-03 1.083742e-02 -1.200245e-02 -2.421740e-02 5.314109e-03 2.754598e-02 < Transition dipole moment: 0 -> 4 -1.479518e-03 3.732853e-02 -9.387238e-03 3.851919e-02 -3.760561e-03 9.487968e-02 -2.385998e-02 9.790604e-02 < Transition dipole moment: 0 -> 5 7.546534e-01 -6.543328e-02 -6.775105e-03 7.575151e-01 1.918138e+00 -1.663148e-01 -1.722060e-02 1.925412e+00 < Transition dipole moment: 0 -> 6 7.814290e-02 6.453371e-03 9.125646e-03 7.893818e-02 1.986195e-01 1.640284e-02 2.319508e-02 2.006409e-01 < Transition dipole moment: 0 -> 7 -1.422070e-03 -1.800606e-02 3.217596e-02 3.689895e-02 -3.614542e-03 -4.576684e-02 8.178314e-02 9.378780e-02 < Transition dipole moment: 0 -> 8 -1.403545e-03 -3.996919e-03 4.515503e-03 6.191532e-03 -3.567457e-03 -1.015916e-02 1.147727e-02 1.573731e-02 < Transition dipole moment: 0 -> 9 5.987424e-02 1.653163e-01 8.329205e-03 1.760221e-01 1.521852e-01 4.201923e-01 2.117073e-02 4.474037e-01 < Transition dipole moment: 0 -> 10 -3.741769e-02 -5.054747e-02 -1.206581e-01 1.360643e-01 -9.510631e-02 -1.284789e-01 -3.066823e-01 3.458411e-01 < Transition dipole moment: 0 -> 11 -1.223207e-01 -6.009688e-01 6.227321e-02 6.164445e-01 -3.109083e-01 -1.527511e+00 1.582827e-01 1.566846e+00 < Transition dipole moment: 0 -> 12 -1.169148e-02 -7.669977e-02 -7.408825e-01 7.449339e-01 -2.971677e-02 -1.949514e-01 -1.883136e+00 1.893433e+00 < Transition dipole moment: 0 -> 13 -6.945709e-01 -5.279542e-02 -2.835951e-02 6.971516e-01 -1.765423e+00 -1.341926e-01 -7.208271e-02 1.771983e+00 < Transition dipole moment: 0 -> 14 2.442164e-01 7.497112e-03 -5.316584e-02 2.500489e-01 6.207362e-01 1.905576e-02 -1.351341e-01 6.355610e-01 < Transition dipole moment: 0 -> 15 3.046805e-02 1.763270e-02 1.654111e-02 3.889502e-02 7.744209e-02 4.481785e-02 4.204332e-02 9.886130e-02 < Transition dipole moment: 0 -> 16 -9.111245e-02 4.379830e-02 -9.094595e-03 1.015011e-01 -2.315848e-01 1.113242e-01 -2.311616e-02 2.579902e-01 < Transition dipole moment: 0 -> 17 1.861622e-01 -1.482646e-02 2.585085e-03 1.867696e-01 4.731773e-01 -3.768512e-02 6.570631e-03 4.747211e-01 < Transition dipole moment: 0 -> 18 4.831094e-02 -4.447976e-02 -8.975063e-01 8.999055e-01 1.227942e-01 -1.130563e-01 -2.281234e+00 2.287332e+00 < Transition dipole moment: 0 -> 19 1.361947e-01 1.337317e-02 -5.088055e-02 1.460023e-01 3.461725e-01 3.399122e-02 -1.293255e-01 3.711009e-01 < Transition dipole moment: 0 -> 20 1.810734e-01 -9.701088e-01 6.633474e-02 9.890900e-01 4.602428e-01 -2.465771e+00 1.686061e-01 2.514016e+00 < Transition dipole moment: 0 -> 21 -1.239683e-02 9.144656e-03 7.017816e-03 1.692796e-02 -3.150959e-02 2.324340e-02 1.783751e-02 4.302658e-02 < Transition dipole moment: 0 -> 22 -3.671765e-02 4.650334e-03 7.625925e-03 3.778844e-02 -9.332697e-02 1.181997e-02 1.938317e-02 9.604864e-02 < Transition dipole moment: 0 -> 23 5.370870e-03 -5.421064e-02 8.658546e-01 8.675667e-01 1.365139e-02 -1.377897e-01 2.200783e+00 2.205135e+00 < Transition dipole moment: 0 -> 24 4.122287e-02 8.185632e-01 8.793682e-02 8.243045e-01 1.047781e-01 2.080580e+00 2.235131e-01 2.095173e+00 < Transition dipole moment: 0 -> 25 7.990014e-01 2.140416e-01 3.521122e-03 8.271816e-01 2.030859e+00 5.440397e-01 8.949801e-03 2.102486e+00 < Transition dipole moment: 0 -> 26 -2.083088e-02 6.954943e-02 -1.319502e-01 1.506052e-01 -5.294682e-02 1.767770e-01 -3.353841e-01 3.828002e-01 < Transition dipole moment: 0 -> 27 2.292772e-02 -8.272617e-02 1.276856e-01 1.538600e-01 5.827647e-02 -2.102690e-01 3.245444e-01 3.910732e-01 < Transition dipole moment: 0 -> 28 -8.457263e-02 2.503335e-01 3.003075e-01 4.000050e-01 -2.149622e-01 6.362844e-01 7.633058e-01 1.016711e+00 < Transition dipole moment: 0 -> 29 -1.317979e-03 3.006293e-03 7.364294e-01 7.364367e-01 -3.349968e-03 7.641236e-03 1.871817e+00 1.871836e+00 < Transition dipole moment: 0 -> 30 1.819057e-01 -8.066476e-01 9.011030e-02 8.317992e-01 4.623582e-01 -2.050294e+00 2.290376e-01 2.114223e+00 < Transition dipole moment: 0 -> 31 -8.064972e-03 -4.749661e-02 -2.586271e-01 2.630760e-01 -2.049912e-02 -1.207244e-01 -6.573647e-01 6.686725e-01 < Transition dipole moment: 0 -> 32 7.465657e-02 -1.903298e-02 -1.185714e-02 7.795158e-02 1.897581e-01 -4.837702e-02 -3.013785e-02 1.981332e-01 < Transition dipole moment: 0 -> 33 -1.262269e-03 2.262383e-03 1.674610e-03 3.084805e-03 -3.208368e-03 5.750406e-03 4.256435e-03 7.840793e-03 < Transition dipole moment: 0 -> 34 3.037848e-03 1.717629e-03 1.900754e-03 3.973869e-03 7.721442e-03 4.365777e-03 4.831235e-03 1.010057e-02 < Transition dipole moment: 0 -> 35 1.008030e+00 -1.805199e-02 -4.507910e-03 1.008202e+00 2.562158e+00 -4.588360e-02 -1.145797e-02 2.562594e+00 < Transition dipole moment: 0 -> 36 -8.829405e-03 -5.811632e-03 -3.455470e-03 1.112087e-02 -2.244211e-02 -1.477170e-02 -8.782931e-03 2.826644e-02 < Transition dipole moment: 0 -> 37 1.598060e-01 3.145469e-02 7.316809e-03 1.630365e-01 4.061864e-01 7.994986e-02 1.859748e-02 4.143974e-01 < Transition dipole moment: 0 -> 38 -1.297490e-02 2.142586e-02 2.225567e-01 2.239619e-01 -3.297892e-02 5.445913e-02 5.656829e-01 5.692544e-01 < Transition dipole moment: 0 -> 39 7.237522e-03 1.405480e-02 -2.209835e-01 2.215483e-01 1.839595e-02 3.572376e-02 -5.616842e-01 5.631197e-01 < Transition dipole moment: 0 -> 40 1.018213e-02 -4.649957e-02 -2.944581e-02 5.597268e-02 2.588039e-02 -1.181901e-01 -7.484379e-02 1.422684e-01 < Transition dipole moment: 0 -> 41 -3.779970e-02 3.363498e-01 -1.400485e-02 3.387568e-01 -9.607727e-02 8.549161e-01 -3.559680e-02 8.610340e-01 < Transition dipole moment: 0 -> 42 6.193582e-02 5.647310e-03 3.512081e-03 6.229183e-02 1.574252e-01 1.435403e-02 8.926821e-03 1.583301e-01 < Transition dipole moment: 0 -> 43 7.472197e-01 5.145290e-03 3.718225e-03 7.472466e-01 1.899243e+00 1.307803e-02 9.450788e-03 1.899312e+00 < Transition dipole moment: 0 -> 44 6.149430e-02 3.777237e-03 1.108989e-03 6.162018e-02 1.563029e-01 9.600780e-03 2.818769e-03 1.566229e-01 < Transition dipole moment: 0 -> 45 8.802552e-03 -2.466230e-03 -1.713320e-02 1.941942e-02 2.237386e-02 -6.268532e-03 -4.354826e-02 4.935925e-02 < Transition dipole moment: 0 -> 46 7.248238e-03 -1.529543e-03 -6.408599e-02 6.451272e-02 1.842319e-02 -3.887711e-03 -1.628904e-01 1.639750e-01 < Transition dipole moment: 0 -> 47 3.888455e-03 8.433425e-03 1.893689e-02 2.109143e-02 9.883470e-03 2.143563e-02 4.813278e-02 5.360908e-02 < Transition dipole moment: 0 -> 48 1.878908e-02 -6.409536e-02 9.228743e-04 6.679893e-02 4.775710e-02 -1.629142e-01 2.345713e-03 1.697860e-01 < Transition dipole moment: 0 -> 49 9.860533e-02 1.024109e-02 3.111451e-03 9.918453e-02 2.506298e-01 2.603027e-02 7.908521e-03 2.521020e-01 > Transition dipole moment: 0 -> 1 -1.126773e-03 4.202113e-04 7.720641e-03 7.813738e-03 -2.863973e-03 1.068071e-03 1.962392e-02 1.986054e-02 > Transition dipole moment: 0 -> 2 -6.636229e-07 1.138485e-05 2.305372e-04 2.308191e-04 -1.686761e-06 2.893740e-05 5.859671e-04 5.866836e-04 > Transition dipole moment: 0 -> 3 -3.027460e-02 -4.729768e-03 5.766905e-03 3.117979e-02 -7.695036e-02 -1.202187e-02 1.465801e-02 7.925112e-02 > Transition dipole moment: 0 -> 4 -1.355976e-01 4.596009e-03 1.853869e-03 1.356881e-01 -3.446548e-01 1.168189e-02 4.712066e-03 3.448849e-01 > Transition dipole moment: 0 -> 5 -2.178161e-03 1.963035e-04 2.986721e-04 2.207289e-03 -5.536334e-03 4.989539e-04 7.591490e-04 5.610371e-03 > Transition dipole moment: 0 -> 6 -4.352345e-03 -1.328081e-02 -1.709529e-01 1.715233e-01 -1.106256e-02 -3.375645e-02 -4.345191e-01 4.359687e-01 > Transition dipole moment: 0 -> 7 -4.729815e-02 7.686189e-03 -1.654624e-02 5.069488e-02 -1.202199e-01 1.953635e-02 -4.205636e-02 1.288536e-01 > Transition dipole moment: 0 -> 8 2.158245e-04 2.762175e-03 8.386735e-03 8.832526e-03 5.485712e-04 7.020750e-03 2.131696e-02 2.245005e-02 > Transition dipole moment: 0 -> 9 -1.129108e-02 2.280048e-02 4.636113e-01 4.643089e-01 -2.869907e-02 5.795305e-02 1.178383e+00 1.180156e+00 > Transition dipole moment: 0 -> 10 2.870436e-03 2.198213e-02 2.540531e-02 3.371770e-02 7.295922e-03 5.587301e-02 6.457388e-02 8.570187e-02 > Transition dipole moment: 0 -> 11 -5.494729e-03 -4.625300e-02 1.523611e-01 1.593218e-01 -1.396621e-02 -1.175634e-01 3.872633e-01 4.049557e-01 > Transition dipole moment: 0 -> 12 1.166968e-02 6.908566e-03 2.491487e-02 2.836654e-02 2.966137e-02 1.755983e-02 6.332729e-02 7.210056e-02 > Transition dipole moment: 0 -> 13 6.004305e-02 1.877401e-01 1.045470e-01 2.231179e-01 1.526142e-01 4.771878e-01 2.657320e-01 5.671092e-01 > Transition dipole moment: 0 -> 14 -7.207821e-03 -1.570652e-01 3.458545e-01 3.799168e-01 -1.832046e-02 -3.992200e-01 8.790748e-01 9.656525e-01 > Transition dipole moment: 0 -> 15 5.709715e-04 -1.905775e-03 -5.250818e-04 2.057595e-03 1.451265e-03 -4.843998e-03 -1.334625e-03 5.229886e-03 > Transition dipole moment: 0 -> 16 6.608160e-04 -1.850672e-03 7.851054e-02 7.853513e-02 1.679627e-03 -4.703939e-03 1.995539e-01 1.996164e-01 > Transition dipole moment: 0 -> 17 8.988065e-02 -6.665790e-03 -1.247937e-03 9.013613e-02 2.284539e-01 -1.694275e-02 -3.171941e-03 2.291032e-01 > Transition dipole moment: 0 -> 18 5.531418e-01 -1.616621e-02 1.189364e-04 5.533780e-01 1.405947e+00 -4.109041e-02 3.023062e-04 1.406547e+00 > Transition dipole moment: 0 -> 19 -4.187949e-04 -1.379118e-03 4.286964e-03 4.522767e-03 -1.064471e-03 -3.505369e-03 1.089638e-02 1.149573e-02 > Transition dipole moment: 0 -> 20 -4.544338e-03 4.779870e-03 1.015191e-03 6.672989e-03 -1.155056e-02 1.214922e-02 2.580359e-03 1.696105e-02 > Transition dipole moment: 0 -> 21 -5.388859e-03 1.590398e-02 1.751522e-01 1.759553e-01 -1.369712e-02 4.042388e-02 4.451926e-01 4.472339e-01 > Transition dipole moment: 0 -> 22 -2.019990e-03 2.905726e-03 -2.528718e-04 3.547894e-03 -5.134303e-03 7.385621e-03 -6.427360e-04 9.017848e-03 > Transition dipole moment: 0 -> 23 3.060598e-04 -2.557584e-04 6.671003e-04 7.772437e-04 7.779265e-04 -6.500733e-04 1.695600e-03 1.975557e-03 > Transition dipole moment: 0 -> 24 -5.930883e-03 1.922234e-01 -1.478763e-02 1.928826e-01 -1.507481e-02 4.885832e-01 -3.758641e-02 4.902587e-01 > Transition dipole moment: 0 -> 25 -7.183158e-04 -2.617005e-03 2.318942e-03 3.569619e-03 -1.825777e-03 -6.651765e-03 5.894163e-03 9.073069e-03 > Transition dipole moment: 0 -> 26 2.650871e-03 8.662368e-03 7.211495e-04 9.087563e-03 6.737844e-03 2.201755e-02 1.832979e-03 2.309829e-02 > Transition dipole moment: 0 -> 27 6.928077e-02 -4.563218e-03 7.541262e-05 6.943093e-02 1.760942e-01 -1.159855e-02 1.916798e-04 1.764759e-01 > Transition dipole moment: 0 -> 28 -6.231310e-04 -5.702291e-05 3.617391e-03 3.671112e-03 -1.583841e-03 -1.449378e-04 9.194493e-03 9.331037e-03 > Transition dipole moment: 0 -> 29 4.933180e-04 8.201523e-04 3.286876e-03 3.423386e-03 1.253890e-03 2.084620e-03 8.354408e-03 8.701380e-03 > Transition dipole moment: 0 -> 30 3.933301e-02 -1.491268e-02 4.924868e-03 4.235243e-02 9.997456e-02 -3.790427e-02 1.251777e-02 1.076492e-01 > Transition dipole moment: 0 -> 31 -8.571460e-04 6.832667e-03 -2.489312e-02 2.582804e-02 -2.178648e-03 1.736691e-02 -6.327201e-02 6.564833e-02 > Transition dipole moment: 0 -> 32 -1.694262e-02 -2.409643e-02 -7.252587e-03 3.033629e-02 -4.306386e-02 -6.124704e-02 -1.843424e-02 7.710718e-02 > Transition dipole moment: 0 -> 33 1.329945e-03 -1.062090e-02 5.365538e-02 5.471263e-02 3.380385e-03 -2.699563e-02 1.363784e-01 1.390657e-01 > Transition dipole moment: 0 -> 34 2.553124e-02 4.963463e-02 1.454244e-02 5.767949e-02 6.489395e-02 1.261587e-01 3.696319e-02 1.466067e-01 > Transition dipole moment: 0 -> 35 6.201071e-02 9.023652e-03 -9.113549e-03 6.332307e-02 1.576155e-01 2.293584e-02 -2.316433e-02 1.609512e-01 > Transition dipole moment: 0 -> 36 9.583319e-03 -1.080674e-02 3.237720e-02 3.545291e-02 2.435837e-02 -2.746799e-02 8.229466e-02 9.011233e-02 > Transition dipole moment: 0 -> 37 -2.599489e-02 3.782631e-02 2.064354e-02 5.032613e-02 -6.607243e-02 9.614492e-02 5.247064e-02 1.279163e-01 > Transition dipole moment: 0 -> 38 2.001073e-02 -3.160362e-02 1.530196e-02 4.041495e-02 5.086222e-02 -8.032840e-02 3.889372e-02 1.027246e-01 > Transition dipole moment: 0 -> 39 9.148838e-02 -2.432401e-03 3.253475e-03 9.157852e-02 2.325403e-01 -6.182547e-03 8.269510e-03 2.327694e-01 > Transition dipole moment: 0 -> 40 -2.134816e-02 2.789061e-03 2.197164e-02 3.076159e-02 -5.426161e-02 7.089087e-03 5.584634e-02 7.818818e-02 > Transition dipole moment: 0 -> 41 8.290023e-02 -2.037970e-02 -2.913205e-03 8.541819e-02 2.107114e-01 -5.180003e-02 -7.404631e-03 2.171114e-01 > Transition dipole moment: 0 -> 42 2.088017e-01 -1.936621e-02 -2.087630e-03 2.097083e-01 5.307211e-01 -4.922400e-02 -5.306227e-03 5.330254e-01 > Transition dipole moment: 0 -> 43 -4.301934e-02 2.880954e-03 9.581014e-04 4.312634e-02 -1.093443e-01 7.322656e-03 2.435251e-03 1.096162e-01 > Transition dipole moment: 0 -> 44 -1.340193e-03 2.932262e-03 7.267611e-02 7.274759e-02 -3.406432e-03 7.453067e-03 1.847243e-01 1.849060e-01 > Transition dipole moment: 0 -> 45 -9.399414e-03 8.720891e-02 3.497781e-03 8.778370e-02 -2.389093e-02 2.216630e-01 8.890475e-03 2.231240e-01 > Transition dipole moment: 0 -> 46 2.601887e-01 -2.954864e-03 1.732603e-03 2.602112e-01 6.613338e-01 -7.510516e-03 4.403839e-03 6.613912e-01 > Transition dipole moment: 0 -> 47 -5.440531e-02 -4.674246e-03 1.810128e-03 5.463573e-02 -1.382845e-01 -1.188075e-02 4.600888e-03 1.388702e-01 > Transition dipole moment: 0 -> 48 7.071528e-03 -1.442090e-03 -3.305404e-02 3.383276e-02 1.797403e-02 -3.665427e-03 -8.401500e-02 8.599431e-02 > Transition dipole moment: 0 -> 49 1.547237e-02 -3.370221e-02 2.055213e-03 3.714104e-02 3.932686e-02 -8.566248e-02 5.223831e-03 9.440313e-02 < Core kinetic: 7.629363e-02 2.076072e+00 < Core repulsion: 2.655647e+01 7.226442e+02 > Core kinetic: 2.431337e-01 6.616057e+00 > Core repulsion: 2.643511e+01 7.193417e+02 < (inc. core rep.): -4.989296e+00 -1.357668e+02 < Total: -4.913003e+00 -1.336907e+02 < Error: 3.799684e-05 1.033955e-03 > (inc. core rep.): 1.249461e+01 3.399984e+02 > Total: 1.273775e+01 3.466145e+02 > Error: 8.905134e-03 2.423230e-01 < Atom coordinates: 0 C -2.435534e-03 3.788777e-02 -1.583135e-05 -1.288829e-03 2.004934e-02 -8.377588e-06 < Atom coordinates: 1 C 2.825309e+00 -2.853046e-02 3.754114e-03 1.495089e+00 -1.509767e-02 1.986592e-03 < Atom coordinates: 2 H -6.708935e-01 1.984786e+00 1.836519e-03 -3.550216e-01 1.050304e+00 9.718442e-04 < Atom coordinates: 3 H -7.043463e-01 -9.919221e-01 -1.751483e+00 -3.727240e-01 -5.249025e-01 -9.268449e-01 < Atom coordinates: 4 H -7.083566e-01 -9.929097e-01 1.716989e+00 -3.748462e-01 -5.254252e-01 9.085915e-01 < Atom coordinates: 5 H 3.508717e+00 9.914138e-01 -1.715560e+00 1.856733e+00 5.246336e-01 -9.078355e-01 < Atom coordinates: 6 H 3.467023e+00 9.990340e-01 1.733359e+00 1.834670e+00 5.286660e-01 9.172540e-01 < Atom coordinates: 7 H 3.524314e+00 -1.982322e+00 4.288785e-05 1.864987e+00 -1.048999e+00 2.269527e-05 > Atom coordinates: 0 C -2.836751e-03 3.770098e-02 -5.752323e-05 -1.501144e-03 1.995050e-02 -3.043998e-05 > Atom coordinates: 1 C 2.825929e+00 -2.843426e-02 3.778313e-03 1.495417e+00 -1.504676e-02 1.999397e-03 > Atom coordinates: 2 H -6.777174e-01 1.997199e+00 1.978434e-03 -3.586326e-01 1.056872e+00 1.046942e-03 > Atom coordinates: 3 H -7.109184e-01 -9.970938e-01 -1.762375e+00 -3.762018e-01 -5.276393e-01 -9.326086e-01 > Atom coordinates: 4 H -7.149916e-01 -9.981064e-01 1.727991e+00 -3.783572e-01 -5.281751e-01 9.144134e-01 > Atom coordinates: 5 H 3.514505e+00 9.987579e-01 -1.729464e+00 1.859796e+00 5.285199e-01 -9.151929e-01 > Atom coordinates: 6 H 3.472600e+00 1.006463e+00 1.747300e+00 1.837621e+00 5.325975e-01 9.246315e-01 > Atom coordinates: 7 H 3.530375e+00 -1.998059e+00 -3.823113e-05 1.868194e+00 -1.057327e+00 -2.023104e-05 < Center of Mass: 1.409688e+00 4.008527e-03 9.965642e-04 7.459748e-01 2.121221e-03 5.273591e-04 > Center of Mass: 1.409688e+00 4.008540e-03 9.965667e-04 7.459748e-01 2.121228e-03 5.273604e-04 < Atom momenta: 0 C -1.238658e-01 4.804693e-03 -7.843032e-04 -1.032096e+01 4.003448e-01 -6.535104e-02 < Atom momenta: 1 C 1.238901e-01 -9.398486e-03 -1.286721e-03 1.032298e+01 -7.831165e-01 -1.072144e-01 < Atom momenta: 2 H -4.029901e-02 7.376359e-02 -2.278638e-04 -3.357862e+00 6.146254e+00 -1.898646e-02 < Atom momenta: 3 H -3.712704e-02 -3.531845e-02 -5.489559e-02 -3.093562e+00 -2.942863e+00 -4.574103e+00 < Atom momenta: 4 H -3.890563e-02 -3.709832e-02 5.605785e-02 -3.241761e+00 -3.091169e+00 4.670946e+00 < Atom momenta: 5 H 3.879725e-02 3.716176e-02 -5.720623e-02 3.232730e+00 3.096455e+00 -4.766634e+00 < Atom momenta: 6 H 3.748764e-02 3.742011e-02 5.815858e-02 3.123608e+00 3.117982e+00 4.845987e+00 < Atom momenta: 7 H 4.002256e-02 -7.133489e-02 1.842852e-04 3.334827e+00 -5.943886e+00 1.535532e-02 > Atom momenta: 0 C -1.442678e-01 -4.693126e-03 -2.901605e-03 -1.202093e+01 -3.910486e-01 -2.417725e-01 > Atom momenta: 1 C 1.555145e-01 -4.511245e-03 -5.393281e-05 1.295804e+01 -3.758936e-01 -4.493880e-03 > Atom momenta: 2 H -6.927685e-02 1.264094e-01 3.782034e-04 -5.772402e+00 1.053289e+01 3.151330e-02 > Atom momenta: 3 H -6.503415e-02 -5.723482e-02 -1.011055e-01 -5.418885e+00 -4.769016e+00 -8.424485e+00 > Atom momenta: 4 H -6.707758e-02 -5.911574e-02 1.027345e-01 -5.589151e+00 -4.925742e+00 8.560216e+00 > Atom momenta: 5 H 6.332564e-02 6.828918e-02 -1.161658e-01 5.276526e+00 5.690106e+00 -9.679361e+00 > Atom momenta: 6 H 6.111908e-02 6.891028e-02 1.172759e-01 5.092667e+00 5.741858e+00 9.771863e+00 > Atom momenta: 7 H 6.569720e-02 -1.380539e-01 -1.617822e-04 5.474133e+00 -1.150316e+01 -1.348029e-02 ------------------------------------------- ---------- Test of MNDO/HF ---------- ------------------------------------------- >>> CH4 <<< MPI processes: 1 MKL_NUM_THREADS:1 OMP_NUM_THREADS:1 command: ../src/molds < ch4_mndo.in > temp.dat command: diff ch4_mndo.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < < < < MNDO-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.150664e+00 -3.131140e+01 < Energy of MO: 1 occ -5.243128e-01 -1.426739e+01 < Energy of MO: 2 occ -5.164948e-01 -1.405465e+01 < Energy of MO: 3 occ -5.075206e-01 -1.381045e+01 < Energy of MO: 4 unocc 1.623294e-01 4.417243e+00 < Energy of MO: 5 unocc 1.678097e-01 4.566371e+00 < Energy of MO: 6 unocc 1.721283e-01 4.683887e+00 < Energy of MO: 7 unocc 2.330810e-01 6.342507e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -6.797482e+00 -1.849704e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 7.660119e+00 2.084441e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): 3.843907e-03 -9.048225e-03 -8.380000e-02 8.437468e-02 9.770240e-03 -2.299830e-02 -2.129984e-01 2.144591e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 3.843813e-03 -9.047821e-03 -1.778139e-01 1.780854e-01 9.770001e-03 -2.299727e-02 -4.519579e-01 4.526480e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: 9.401387e-08 -4.042596e-07 9.401387e-02 9.401387e-02 2.389595e-07 -1.027526e-06 2.389595e-01 2.389595e-01 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 7.461777e-02 < Mulliken charge(SCF): 0 1 H 1.000000e+00 -1.852917e-02 < Mulliken charge(SCF): 0 2 H 1.000000e+00 -2.419460e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 -1.306296e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 -1.883103e-02 < < | [a.u.] | [Kcal/mol] | < Heats of formation: -1.457507e-02 -9.145991e+00 < < ********** DONE: MNDO-SCF ********** < < > Error in mndo::Mndo::DoSCF: SCF did not met convergence criterion. maxIterationsSCF=50 > > key value pairs: > backtrace: > ../src/molds(+0x2a18f) [0x55c7c7f7f18f] > ../src/molds(+0x2a302) [0x55c7c7f7f302] > ../src/molds(+0x1edc5) [0x55c7c7f73dc5] > ../src/molds(+0xf2e3f) [0x55c7c8047e3f] > ../src/molds(+0xf3628) [0x55c7c8048628] > ../src/molds(+0x29292) [0x55c7c7f7e292] > /lib/x86_64-linux-gnu/libc.so.6(__libc_start_main+0xea) [0x7fab5f92ed0a] > ../src/molds(+0x2939a) [0x55c7c7f7e39a] < >>>>> The MolDS finished normally! <<<<< > >>>>> The MolDS finished abnormally.............. <<<<< MPI processes: 1 MKL_NUM_THREADS:2 OMP_NUM_THREADS:2 command: ../src/molds < ch4_mndo.in > temp.dat command: diff ch4_mndo.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < < < < MNDO-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.150664e+00 -3.131140e+01 < Energy of MO: 1 occ -5.243128e-01 -1.426739e+01 < Energy of MO: 2 occ -5.164948e-01 -1.405465e+01 < Energy of MO: 3 occ -5.075206e-01 -1.381045e+01 < Energy of MO: 4 unocc 1.623294e-01 4.417243e+00 < Energy of MO: 5 unocc 1.678097e-01 4.566371e+00 < Energy of MO: 6 unocc 1.721283e-01 4.683887e+00 < Energy of MO: 7 unocc 2.330810e-01 6.342507e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -6.797482e+00 -1.849704e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 7.660119e+00 2.084441e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): 3.843907e-03 -9.048225e-03 -8.380000e-02 8.437468e-02 9.770240e-03 -2.299830e-02 -2.129984e-01 2.144591e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 3.843813e-03 -9.047821e-03 -1.778139e-01 1.780854e-01 9.770001e-03 -2.299727e-02 -4.519579e-01 4.526480e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: 9.401387e-08 -4.042596e-07 9.401387e-02 9.401387e-02 2.389595e-07 -1.027526e-06 2.389595e-01 2.389595e-01 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 7.461777e-02 < Mulliken charge(SCF): 0 1 H 1.000000e+00 -1.852917e-02 < Mulliken charge(SCF): 0 2 H 1.000000e+00 -2.419460e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 -1.306296e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 -1.883103e-02 < < | [a.u.] | [Kcal/mol] | < Heats of formation: -1.457507e-02 -9.145991e+00 < < ********** DONE: MNDO-SCF ********** < < > Error in mndo::Mndo::DoSCF: SCF did not met convergence criterion. maxIterationsSCF=50 > > key value pairs: > backtrace: > ../src/molds(+0x2a18f) [0x55556736e18f] > ../src/molds(+0x2a302) [0x55556736e302] > ../src/molds(+0x1edc5) [0x555567362dc5] > ../src/molds(+0xf2e3f) [0x555567436e3f] > ../src/molds(+0xf3628) [0x555567437628] > ../src/molds(+0x29292) [0x55556736d292] > /lib/x86_64-linux-gnu/libc.so.6(__libc_start_main+0xea) [0x7efdd33c6d0a] > ../src/molds(+0x2939a) [0x55556736d39a] < >>>>> The MolDS finished normally! <<<<< > >>>>> The MolDS finished abnormally.............. <<<<< MPI processes: 2 MKL_NUM_THREADS:4 OMP_NUM_THREADS:2 command: mpirun -np 2 ../src/molds ch4_mndo.in > temp.dat -------------------------------------------------------------------------- mpirun has exited due to process rank 1 with PID 0 on node i-capture-the-hostname exiting improperly. There are three reasons this could occur: 1. this process did not call "init" before exiting, but others in the job did. This can cause a job to hang indefinitely while it waits for all processes to call "init". By rule, if one process calls "init", then ALL processes must call "init" prior to termination. 2. this process called "init", but exited without calling "finalize". By rule, all processes that call "init" MUST call "finalize" prior to exiting or it will be considered an "abnormal termination" 3. this process called "MPI_Abort" or "orte_abort" and the mca parameter orte_create_session_dirs is set to false. In this case, the run-time cannot detect that the abort call was an abnormal termination. Hence, the only error message you will receive is this one. This may have caused other processes in the application to be terminated by signals sent by mpirun (as reported here). You can avoid this message by specifying -quiet on the mpirun command line. -------------------------------------------------------------------------- command: diff ch4_mndo.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < < < < MNDO-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.150664e+00 -3.131140e+01 < Energy of MO: 1 occ -5.243128e-01 -1.426739e+01 < Energy of MO: 2 occ -5.164948e-01 -1.405465e+01 < Energy of MO: 3 occ -5.075206e-01 -1.381045e+01 < Energy of MO: 4 unocc 1.623294e-01 4.417243e+00 < Energy of MO: 5 unocc 1.678097e-01 4.566371e+00 < Energy of MO: 6 unocc 1.721283e-01 4.683887e+00 < Energy of MO: 7 unocc 2.330810e-01 6.342507e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -6.797482e+00 -1.849704e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 7.660119e+00 2.084441e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): 3.843907e-03 -9.048225e-03 -8.380000e-02 8.437468e-02 9.770240e-03 -2.299830e-02 -2.129984e-01 2.144591e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 3.843813e-03 -9.047821e-03 -1.778139e-01 1.780854e-01 9.770001e-03 -2.299727e-02 -4.519579e-01 4.526480e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: 9.401387e-08 -4.042596e-07 9.401387e-02 9.401387e-02 2.389595e-07 -1.027526e-06 2.389595e-01 2.389595e-01 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 7.461777e-02 < Mulliken charge(SCF): 0 1 H 1.000000e+00 -1.852917e-02 < Mulliken charge(SCF): 0 2 H 1.000000e+00 -2.419460e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 -1.306296e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 -1.883103e-02 < < | [a.u.] | [Kcal/mol] | < Heats of formation: -1.457507e-02 -9.145991e+00 < < ********** DONE: MNDO-SCF ********** < < > Error in mndo::Mndo::DoSCF: SCF did not met convergence criterion. maxIterationsSCF=50 > > key value pairs: > backtrace: > ../src/molds(+0x2a18f) [0x55aafdff718f] > ../src/molds(+0x2a302) [0x55aafdff7302] > ../src/molds(+0x1edc5) [0x55aafdfebdc5] > ../src/molds(+0xf2e3f) [0x55aafe0bfe3f] > ../src/molds(+0xf3628) [0x55aafe0c0628] > ../src/molds(+0x29292) [0x55aafdff6292] > /lib/x86_64-linux-gnu/libc.so.6(__libc_start_main+0xea) [0x7fd8c28aed0a] > ../src/molds(+0x2939a) [0x55aafdff639a] < >>>>> The MolDS finished normally! <<<<< > >>>>> The MolDS finished abnormally.............. <<<<< >>> C2H6 <<< MPI processes: 1 MKL_NUM_THREADS:1 OMP_NUM_THREADS:1 command: ../src/molds < c2h6_mndo.in > temp.dat command: diff c2h6_mndo.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < < < < MNDO-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.315630e+00 -3.580040e+01 < Energy of MO: 1 occ -9.012459e-01 -2.452434e+01 < Energy of MO: 2 occ -5.665117e-01 -1.541569e+01 < Energy of MO: 3 occ -5.600988e-01 -1.524119e+01 < Energy of MO: 4 occ -4.863008e-01 -1.323303e+01 < Energy of MO: 5 occ -4.692403e-01 -1.276878e+01 < Energy of MO: 6 occ -4.631586e-01 -1.260329e+01 < Energy of MO: 7 unocc 1.376577e-01 3.745888e+00 < Energy of MO: 8 unocc 1.425368e-01 3.878655e+00 < Energy of MO: 9 unocc 1.581580e-01 4.303733e+00 < Energy of MO: 10 unocc 1.722615e-01 4.687511e+00 < Energy of MO: 11 unocc 1.780244e-01 4.844330e+00 < Energy of MO: 12 unocc 2.129567e-01 5.794894e+00 < Energy of MO: 13 unocc 2.198782e-01 5.983239e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.255203e+01 -3.415609e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.207380e+01 6.006635e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -1.995847e-02 -3.192655e-02 -1.222776e-02 3.958742e-02 -5.072938e-02 -8.114922e-02 -3.107987e-02 1.006212e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 7.728444e-03 -2.059097e-02 1.916641e-03 2.207692e-02 1.964375e-02 -5.233704e-02 4.871616e-03 5.611395e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -2.768691e-02 -1.133558e-02 -1.414440e-02 3.309267e-02 -7.037313e-02 -2.881219e-02 -3.595149e-02 8.411319e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 1.051891e-02 < Mulliken charge(SCF): 0 1 C 4.000000e+00 1.158409e-02 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.415141e-04 < Mulliken charge(SCF): 0 3 H 1.000000e+00 -7.292748e-03 < Mulliken charge(SCF): 0 4 H 1.000000e+00 -5.764821e-03 < Mulliken charge(SCF): 0 5 H 1.000000e+00 -5.526590e-03 < Mulliken charge(SCF): 0 6 H 1.000000e+00 -5.926177e-03 < Mulliken charge(SCF): 0 7 H 1.000000e+00 1.465817e-03 < < | [a.u.] | [Kcal/mol] | < Heats of formation: -2.736798e-02 -1.717367e+01 < < ********** DONE: MNDO-SCF ********** < < > Error in mndo::Mndo::DoSCF: SCF did not met convergence criterion. maxIterationsSCF=50 > > key value pairs: > backtrace: > ../src/molds(+0x2a18f) [0x55e43625f18f] > ../src/molds(+0x2a302) [0x55e43625f302] > ../src/molds(+0x1edc5) [0x55e436253dc5] > ../src/molds(+0xf2e3f) [0x55e436327e3f] > ../src/molds(+0xf3628) [0x55e436328628] > ../src/molds(+0x29292) [0x55e43625e292] > /lib/x86_64-linux-gnu/libc.so.6(__libc_start_main+0xea) [0x7fd04d096d0a] > ../src/molds(+0x2939a) [0x55e43625e39a] < >>>>> The MolDS finished normally! <<<<< > >>>>> The MolDS finished abnormally.............. <<<<< MPI processes: 1 MKL_NUM_THREADS:2 OMP_NUM_THREADS:2 command: ../src/molds < c2h6_mndo.in > temp.dat command: diff c2h6_mndo.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < < < < MNDO-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.315630e+00 -3.580040e+01 < Energy of MO: 1 occ -9.012459e-01 -2.452434e+01 < Energy of MO: 2 occ -5.665117e-01 -1.541569e+01 < Energy of MO: 3 occ -5.600988e-01 -1.524119e+01 < Energy of MO: 4 occ -4.863008e-01 -1.323303e+01 < Energy of MO: 5 occ -4.692403e-01 -1.276878e+01 < Energy of MO: 6 occ -4.631586e-01 -1.260329e+01 < Energy of MO: 7 unocc 1.376577e-01 3.745888e+00 < Energy of MO: 8 unocc 1.425368e-01 3.878655e+00 < Energy of MO: 9 unocc 1.581580e-01 4.303733e+00 < Energy of MO: 10 unocc 1.722615e-01 4.687511e+00 < Energy of MO: 11 unocc 1.780244e-01 4.844330e+00 < Energy of MO: 12 unocc 2.129567e-01 5.794894e+00 < Energy of MO: 13 unocc 2.198782e-01 5.983239e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.255203e+01 -3.415609e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.207380e+01 6.006635e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -1.995847e-02 -3.192655e-02 -1.222776e-02 3.958742e-02 -5.072938e-02 -8.114922e-02 -3.107987e-02 1.006212e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 7.728444e-03 -2.059097e-02 1.916641e-03 2.207692e-02 1.964375e-02 -5.233704e-02 4.871616e-03 5.611395e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -2.768691e-02 -1.133558e-02 -1.414440e-02 3.309267e-02 -7.037313e-02 -2.881219e-02 -3.595149e-02 8.411319e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 1.051891e-02 < Mulliken charge(SCF): 0 1 C 4.000000e+00 1.158409e-02 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.415141e-04 < Mulliken charge(SCF): 0 3 H 1.000000e+00 -7.292748e-03 < Mulliken charge(SCF): 0 4 H 1.000000e+00 -5.764821e-03 < Mulliken charge(SCF): 0 5 H 1.000000e+00 -5.526590e-03 < Mulliken charge(SCF): 0 6 H 1.000000e+00 -5.926177e-03 < Mulliken charge(SCF): 0 7 H 1.000000e+00 1.465817e-03 < < | [a.u.] | [Kcal/mol] | < Heats of formation: -2.736798e-02 -1.717367e+01 < < ********** DONE: MNDO-SCF ********** < < > Error in mndo::Mndo::DoSCF: SCF did not met convergence criterion. maxIterationsSCF=50 > > key value pairs: > backtrace: > ../src/molds(+0x2a18f) [0x55e35077118f] > ../src/molds(+0x2a302) [0x55e350771302] > ../src/molds(+0x1edc5) [0x55e350765dc5] > ../src/molds(+0xf2e3f) [0x55e350839e3f] > ../src/molds(+0xf3628) [0x55e35083a628] > ../src/molds(+0x29292) [0x55e350770292] > /lib/x86_64-linux-gnu/libc.so.6(__libc_start_main+0xea) [0x7ff9fe69ed0a] > ../src/molds(+0x2939a) [0x55e35077039a] < >>>>> The MolDS finished normally! <<<<< > >>>>> The MolDS finished abnormally.............. <<<<< MPI processes: 2 MKL_NUM_THREADS:4 OMP_NUM_THREADS:2 command: mpirun -np 2 ../src/molds c2h6_mndo.in > temp.dat command: diff c2h6_mndo.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < < < < MNDO-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.315630e+00 -3.580040e+01 < Energy of MO: 1 occ -9.012459e-01 -2.452434e+01 < Energy of MO: 2 occ -5.665117e-01 -1.541569e+01 < Energy of MO: 3 occ -5.600988e-01 -1.524119e+01 < Energy of MO: 4 occ -4.863008e-01 -1.323303e+01 < Energy of MO: 5 occ -4.692403e-01 -1.276878e+01 < Energy of MO: 6 occ -4.631586e-01 -1.260329e+01 < Energy of MO: 7 unocc 1.376577e-01 3.745888e+00 < Energy of MO: 8 unocc 1.425368e-01 3.878655e+00 < Energy of MO: 9 unocc 1.581580e-01 4.303733e+00 < Energy of MO: 10 unocc 1.722615e-01 4.687511e+00 < Energy of MO: 11 unocc 1.780244e-01 4.844330e+00 < Energy of MO: 12 unocc 2.129567e-01 5.794894e+00 < Energy of MO: 13 unocc 2.198782e-01 5.983239e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.255203e+01 -3.415609e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.207380e+01 6.006635e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -1.995847e-02 -3.192655e-02 -1.222776e-02 3.958742e-02 -5.072938e-02 -8.114922e-02 -3.107987e-02 1.006212e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 7.728444e-03 -2.059097e-02 1.916641e-03 2.207692e-02 1.964375e-02 -5.233704e-02 4.871616e-03 5.611395e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -2.768691e-02 -1.133558e-02 -1.414440e-02 3.309267e-02 -7.037313e-02 -2.881219e-02 -3.595149e-02 8.411319e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 1.051891e-02 < Mulliken charge(SCF): 0 1 C 4.000000e+00 1.158409e-02 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.415141e-04 < Mulliken charge(SCF): 0 3 H 1.000000e+00 -7.292748e-03 < Mulliken charge(SCF): 0 4 H 1.000000e+00 -5.764821e-03 < Mulliken charge(SCF): 0 5 H 1.000000e+00 -5.526590e-03 < Mulliken charge(SCF): 0 6 H 1.000000e+00 -5.926177e-03 < Mulliken charge(SCF): 0 7 H 1.000000e+00 1.465817e-03 < < | [a.u.] | [Kcal/mol] | < Heats of formation: -2.736798e-02 -1.717367e+01 < < ********** DONE: MNDO-SCF ********** < < > Error in mndo::Mndo::DoSCF: SCF did not met convergence criterion. maxIterationsSCF=50 > > key value pairs: > backtrace: > ../src/molds(+0x2a18f) [0x563d74b7218f] > ../src/molds(+0x2a302) [0x563d74b72302] > ../src/molds(+0x1edc5) [0x563d74b66dc5] > ../src/molds(+0xf2e3f) [0x563d74c3ae3f] > ../src/molds(+0xf3628) [0x563d74c3b628] > ../src/molds(+0x29292) [0x563d74b71292] > /lib/x86_64-linux-gnu/libc.so.6(__libc_start_main+0xea) [0x7f2f320ced0a] > ../src/molds(+0x2939a) [0x563d74b7139a] < >>>>> The MolDS finished normally! <<<<< > >>>>> The MolDS finished abnormally.............. <<<<< --------------------------------------------------- ---------- Test of MNDO/CIS-singlet --------- ---------- Without Davidson for the CIS --------- --------------------------------------------------- >>> CH4 <<< MPI processes: 1 MKL_NUM_THREADS:1 OMP_NUM_THREADS:1 command: ../src/molds < ch4_mndo_directCIS_singlet.in > temp.dat command: diff ch4_mndo_directCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < < < < MNDO-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.150663e+00 -3.131140e+01 < Energy of MO: 1 occ -5.243128e-01 -1.426739e+01 < Energy of MO: 2 occ -5.164948e-01 -1.405465e+01 < Energy of MO: 3 occ -5.075206e-01 -1.381045e+01 < Energy of MO: 4 unocc 1.623294e-01 4.417242e+00 < Energy of MO: 5 unocc 1.678097e-01 4.566370e+00 < Energy of MO: 6 unocc 1.721283e-01 4.683886e+00 < Energy of MO: 7 unocc 2.330809e-01 6.342505e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -6.797482e+00 -1.849704e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 7.660118e+00 2.084441e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): 3.820607e-03 -9.002684e-03 -8.380005e-02 8.436879e-02 9.711017e-03 -2.288254e-02 -2.129985e-01 2.144441e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 3.820607e-03 -9.001744e-03 -1.778139e-01 1.780826e-01 9.711017e-03 -2.288015e-02 -4.519580e-01 4.526409e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: 3.552714e-15 -9.401387e-07 9.401387e-02 9.401387e-02 9.030099e-15 -2.389595e-06 2.389595e-01 2.389595e-01 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 7.461774e-02 < Mulliken charge(SCF): 0 1 H 1.000000e+00 -1.852921e-02 < Mulliken charge(SCF): 0 2 H 1.000000e+00 -2.419457e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 -1.306292e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 -1.883104e-02 < < | [a.u.] | [Kcal/mol] | < Heats of formation: -1.457510e-02 -9.146013e+00 < < ********** DONE: MNDO-SCF ********** < < < ********** START: MNDO-CIS ********** < ----------- START: Calculation of the CIS matrix ----------- < ----------- DONE: Calculation of the CIS matrix ----------- < < ====== START: Direct-CIS ===== < < ====== DONE: Direct-CIS ===== < < < | i-th | e[a.u.] | e[eV] | dominant eigenvector coefficients (occ. -> vir.) | < Excitation energies: 1 3.351835e-01 9.120880e+00 7.120188e-01 (3 -> 4) < Excitation energies: 2 3.604646e-01 9.808820e+00 5.156500e-01 (3 -> 5) < Excitation energies: 3 3.624373e-01 9.862499e+00 6.139648e-01 (2 -> 5) < Excitation energies: 4 3.665358e-01 9.974026e+00 4.590291e-01 (2 -> 6) < Excitation energies: 5 3.702035e-01 1.007383e+01 7.283059e-01 (2 -> 4) < Excitation energies: 6 3.767711e-01 1.025255e+01 7.708540e-01 (1 -> 4) < Excitation energies: 7 3.830563e-01 1.042358e+01 -6.414688e-01 (2 -> 6) < Excitation energies: 8 3.838736e-01 1.044582e+01 -5.433396e-01 (1 -> 5) < Excitation energies: 9 3.946168e-01 1.073815e+01 5.999937e-01 (1 -> 6) < Excitation energies: 10 4.421947e-01 1.203283e+01 8.211359e-01 (3 -> 7) < Excitation energies: 11 4.495151e-01 1.223203e+01 8.064613e-01 (2 -> 7) < Excitation energies: 12 4.565517e-01 1.242350e+01 8.730919e-01 (1 -> 7) < Excitation energies: 13 9.959901e-01 2.710249e+01 9.934218e-01 (0 -> 4) < Excitation energies: 14 1.000643e+00 2.722909e+01 9.901657e-01 (0 -> 5) < Excitation energies: 15 1.004702e+00 2.733955e+01 9.926656e-01 (0 -> 6) < Excitation energies: 16 1.069512e+00 2.910314e+01 9.980946e-01 (0 -> 7) < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total dipole moment: 0 3.820607e-03 -9.002684e-03 -8.380005e-02 8.436879e-02 9.711017e-03 -2.288254e-02 -2.129985e-01 2.144441e-01 < Total dipole moment: 1 -4.016423e-02 7.312757e-03 -2.414350e-01 2.448622e-01 -1.020873e-01 1.858718e-02 -6.136667e-01 6.223778e-01 < Total dipole moment: 2 -2.306116e-01 8.182199e-02 -4.189657e-01 4.851894e-01 -5.861564e-01 2.079708e-01 -1.064905e+00 1.233229e+00 < Total dipole moment: 3 1.336935e-01 -3.338199e-02 -2.271000e-01 2.656364e-01 3.398151e-01 -8.484858e-02 -5.772307e-01 6.751806e-01 < Total dipole moment: 4 7.993588e-02 -2.562809e-02 -4.398256e-02 9.476819e-02 2.031768e-01 -6.514013e-02 -1.117925e-01 2.408768e-01 < Total dipole moment: 5 2.616860e-01 -7.207160e-02 -2.753323e-01 3.866287e-01 6.651395e-01 -1.831878e-01 -6.998252e-01 9.827124e-01 < Total dipole moment: 6 -3.115842e-01 5.522824e-02 2.281511e-02 3.172623e-01 -7.919681e-01 1.403762e-01 5.799024e-02 8.064005e-01 < Total dipole moment: 7 3.244053e-01 -9.881393e-02 -2.260214e-02 3.398733e-01 8.245563e-01 -2.511600e-01 -5.744892e-02 8.638720e-01 < Total dipole moment: 8 -3.205788e-02 -1.207635e-02 1.388168e-02 3.696277e-02 -8.148301e-02 -3.069504e-02 3.528372e-02 9.395002e-02 < Total dipole moment: 9 -1.397725e-01 1.046771e-02 1.944155e-01 2.396734e-01 -3.552664e-01 2.660626e-02 4.941551e-01 6.091891e-01 < Total dipole moment: 10 -2.577611e-01 9.255896e-02 -4.302549e-01 5.100267e-01 -6.551636e-01 2.352615e-01 -1.093599e+00 1.296359e+00 < Total dipole moment: 11 5.638224e-01 -1.552471e-01 -3.680883e-02 5.859626e-01 1.433094e+00 -3.945988e-01 -9.355872e-02 1.489369e+00 < Total dipole moment: 12 -3.015698e-01 4.068479e-02 3.199774e-01 4.415712e-01 -7.665141e-01 1.034104e-01 8.133015e-01 1.122362e+00 < Total dipole moment: 13 7.654772e-02 -6.277916e-02 -7.026111e-02 1.213977e-01 1.945649e-01 -1.595687e-01 -1.785860e-01 3.085622e-01 < Total dipole moment: 14 -1.166763e-01 1.627834e-02 -1.363228e-01 1.801728e-01 -2.965617e-01 4.137541e-02 -3.464979e-01 4.579537e-01 < Total dipole moment: 15 6.200141e-02 -1.114806e-02 -2.230317e-01 2.317576e-01 1.575919e-01 -2.833554e-02 -5.668902e-01 5.890693e-01 < Total dipole moment: 16 4.517570e-03 -1.326020e-02 -1.009936e-01 1.019606e-01 1.148252e-02 -3.370406e-02 -2.567003e-01 2.591580e-01 < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic dipole moment: 0 3.820607e-03 -9.001744e-03 -1.778139e-01 1.780826e-01 9.711017e-03 -2.288015e-02 -4.519580e-01 4.526409e-01 < Electronic dipole moment: 1 -4.016423e-02 7.313697e-03 -3.354489e-01 3.379240e-01 -1.020873e-01 1.858957e-02 -8.526262e-01 8.589172e-01 < Electronic dipole moment: 2 -2.306116e-01 8.182293e-02 -5.129795e-01 5.683526e-01 -5.861564e-01 2.079732e-01 -1.303864e+00 1.444609e+00 < Electronic dipole moment: 3 1.336935e-01 -3.338105e-02 -3.211138e-01 3.494315e-01 3.398151e-01 -8.484619e-02 -8.161901e-01 8.881664e-01 < Electronic dipole moment: 4 7.993588e-02 -2.562715e-02 -1.379964e-01 1.615225e-01 2.031768e-01 -6.513774e-02 -3.507520e-01 4.105493e-01 < Electronic dipole moment: 5 2.616860e-01 -7.207066e-02 -3.693462e-01 4.583561e-01 6.651395e-01 -1.831854e-01 -9.387846e-01 1.165025e+00 < Electronic dipole moment: 6 -3.115842e-01 5.522918e-02 -7.119876e-02 3.243520e-01 -7.919681e-01 1.403786e-01 -1.809692e-01 8.244207e-01 < Electronic dipole moment: 7 3.244053e-01 -9.881299e-02 -1.166160e-01 3.586114e-01 8.245563e-01 -2.511576e-01 -2.964084e-01 9.114994e-01 < Electronic dipole moment: 8 -3.205788e-02 -1.207541e-02 -8.013219e-02 8.714753e-02 -8.148301e-02 -3.069265e-02 -2.036758e-01 2.215070e-01 < Electronic dipole moment: 9 -1.397725e-01 1.046865e-02 1.004016e-01 1.724136e-01 -3.552664e-01 2.660865e-02 2.551956e-01 4.382317e-01 < Electronic dipole moment: 10 -2.577611e-01 9.255990e-02 -5.242688e-01 5.914946e-01 -6.551636e-01 2.352639e-01 -1.332559e+00 1.503430e+00 < Electronic dipole moment: 11 5.638224e-01 -1.552461e-01 -1.308227e-01 5.992592e-01 1.433094e+00 -3.945964e-01 -3.325182e-01 1.523165e+00 < Electronic dipole moment: 12 -3.015698e-01 4.068573e-02 2.259635e-01 3.790240e-01 -7.665141e-01 1.034128e-01 5.743420e-01 9.633830e-01 < Electronic dipole moment: 13 7.654772e-02 -6.277822e-02 -1.642750e-01 1.917992e-01 1.945649e-01 -1.595663e-01 -4.175454e-01 4.875050e-01 < Electronic dipole moment: 14 -1.166763e-01 1.627928e-02 -2.303366e-01 2.587148e-01 -2.965617e-01 4.137780e-02 -5.854574e-01 6.575875e-01 < Electronic dipole moment: 15 6.200141e-02 -1.114712e-02 -3.170456e-01 3.232435e-01 1.575919e-01 -2.833315e-02 -8.058497e-01 8.216031e-01 < Electronic dipole moment: 16 4.517570e-03 -1.325926e-02 -1.950075e-01 1.955100e-01 1.148252e-02 -3.370167e-02 -4.956598e-01 4.969369e-01 < < | from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Transition dipole moment: 0 -> 1 -4.132553e-02 2.831669e-02 -1.750714e-01 1.820979e-01 -1.050390e-01 7.197385e-02 -4.449873e-01 4.628467e-01 < Transition dipole moment: 0 -> 2 -3.812840e-01 -8.383885e-01 -7.083415e-01 1.161904e+00 -9.691275e-01 -2.130972e+00 -1.800425e+00 2.953266e+00 < Transition dipole moment: 0 -> 3 9.273347e-01 -6.982404e-01 3.615470e-01 1.215815e+00 2.357050e+00 -1.774750e+00 9.189609e-01 3.090293e+00 < Transition dipole moment: 0 -> 4 6.864589e-01 4.646073e-01 -8.923819e-01 1.217962e+00 1.744805e+00 1.180914e+00 -2.268209e+00 3.095751e+00 < Transition dipole moment: 0 -> 5 -7.970420e-02 -6.731063e-02 -2.017542e-01 2.271305e-01 -2.025879e-01 -1.710866e-01 -5.128082e-01 5.773081e-01 < Transition dipole moment: 0 -> 6 -7.701879e-02 -3.313881e-01 9.215032e-02 3.524793e-01 -1.957623e-01 -8.423046e-01 2.342228e-01 8.959131e-01 < Transition dipole moment: 0 -> 7 -3.364157e-02 1.053889e-01 5.352713e-03 1.107575e-01 -8.550835e-02 2.678719e-01 1.360524e-02 2.815176e-01 < Transition dipole moment: 0 -> 8 -1.602849e-01 7.043326e-02 1.376249e-01 2.226942e-01 -4.074037e-01 1.790235e-01 3.498078e-01 5.660324e-01 < Transition dipole moment: 0 -> 9 -1.073811e-01 7.117301e-02 -8.165563e-02 1.525252e-01 -2.729355e-01 1.809038e-01 -2.075479e-01 3.876804e-01 < Transition dipole moment: 0 -> 10 8.171440e-02 2.380444e-01 2.280176e-01 3.396092e-01 2.076973e-01 6.050486e-01 5.795631e-01 8.632007e-01 < Transition dipole moment: 0 -> 11 3.924665e-01 -4.583190e-02 7.442746e-02 4.020820e-01 9.975505e-01 -1.164931e-01 1.891758e-01 1.021991e+00 < Transition dipole moment: 0 -> 12 3.382303e-03 -3.061518e-01 3.364103e-01 4.548761e-01 8.596959e-03 -7.781605e-01 8.550698e-01 1.156180e+00 < Transition dipole moment: 0 -> 13 -3.425215e-02 1.238765e-01 1.172577e-01 1.739769e-01 -8.706030e-02 3.148628e-01 2.980393e-01 4.422053e-01 < Transition dipole moment: 0 -> 14 1.547775e-01 3.243474e-02 -3.187191e-03 1.581716e-01 3.934054e-01 8.244090e-02 -8.101034e-03 4.020322e-01 < Transition dipole moment: 0 -> 15 1.226402e-02 -9.617660e-02 1.074112e-01 1.446980e-01 3.117204e-02 -2.444566e-01 2.730120e-01 3.677857e-01 < Transition dipole moment: 0 -> 16 -1.662090e-04 1.212530e-03 2.354060e-02 2.357239e-02 -4.224612e-04 3.081945e-03 5.983424e-02 5.991505e-02 < < < ********** DONE: MNDO-CIS ********** < < > Error in mndo::Mndo::DoSCF: SCF did not met convergence criterion. maxIterationsSCF=50 > > key value pairs: > backtrace: > ../src/molds(+0x2a18f) [0x5626483f618f] > ../src/molds(+0x2a302) [0x5626483f6302] > ../src/molds(+0x1edc5) [0x5626483eadc5] > ../src/molds(+0xf2e3f) [0x5626484bee3f] > ../src/molds(+0xf3628) [0x5626484bf628] > ../src/molds(+0x29292) [0x5626483f5292] > /lib/x86_64-linux-gnu/libc.so.6(__libc_start_main+0xea) [0x7f301fd76d0a] > ../src/molds(+0x2939a) [0x5626483f539a] < >>>>> The MolDS finished normally! <<<<< > >>>>> The MolDS finished abnormally.............. <<<<< MPI processes: 1 MKL_NUM_THREADS:2 OMP_NUM_THREADS:2 command: ../src/molds < ch4_mndo_directCIS_singlet.in > temp.dat command: diff ch4_mndo_directCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < < < < MNDO-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.150663e+00 -3.131140e+01 < Energy of MO: 1 occ -5.243128e-01 -1.426739e+01 < Energy of MO: 2 occ -5.164948e-01 -1.405465e+01 < Energy of MO: 3 occ -5.075206e-01 -1.381045e+01 < Energy of MO: 4 unocc 1.623294e-01 4.417242e+00 < Energy of MO: 5 unocc 1.678097e-01 4.566370e+00 < Energy of MO: 6 unocc 1.721283e-01 4.683886e+00 < Energy of MO: 7 unocc 2.330809e-01 6.342505e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -6.797482e+00 -1.849704e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 7.660118e+00 2.084441e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): 3.820607e-03 -9.002684e-03 -8.380005e-02 8.436879e-02 9.711017e-03 -2.288254e-02 -2.129985e-01 2.144441e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 3.820607e-03 -9.001744e-03 -1.778139e-01 1.780826e-01 9.711017e-03 -2.288015e-02 -4.519580e-01 4.526409e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: 3.552714e-15 -9.401387e-07 9.401387e-02 9.401387e-02 9.030099e-15 -2.389595e-06 2.389595e-01 2.389595e-01 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 7.461774e-02 < Mulliken charge(SCF): 0 1 H 1.000000e+00 -1.852921e-02 < Mulliken charge(SCF): 0 2 H 1.000000e+00 -2.419457e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 -1.306292e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 -1.883104e-02 < < | [a.u.] | [Kcal/mol] | < Heats of formation: -1.457510e-02 -9.146013e+00 < < ********** DONE: MNDO-SCF ********** < < < ********** START: MNDO-CIS ********** < ----------- START: Calculation of the CIS matrix ----------- < ----------- DONE: Calculation of the CIS matrix ----------- < < ====== START: Direct-CIS ===== < < ====== DONE: Direct-CIS ===== < < < | i-th | e[a.u.] | e[eV] | dominant eigenvector coefficients (occ. -> vir.) | < Excitation energies: 1 3.351835e-01 9.120880e+00 7.120188e-01 (3 -> 4) < Excitation energies: 2 3.604646e-01 9.808820e+00 5.156500e-01 (3 -> 5) < Excitation energies: 3 3.624373e-01 9.862499e+00 6.139648e-01 (2 -> 5) < Excitation energies: 4 3.665358e-01 9.974026e+00 4.590291e-01 (2 -> 6) < Excitation energies: 5 3.702035e-01 1.007383e+01 7.283059e-01 (2 -> 4) < Excitation energies: 6 3.767711e-01 1.025255e+01 7.708540e-01 (1 -> 4) < Excitation energies: 7 3.830563e-01 1.042358e+01 -6.414688e-01 (2 -> 6) < Excitation energies: 8 3.838736e-01 1.044582e+01 -5.433396e-01 (1 -> 5) < Excitation energies: 9 3.946168e-01 1.073815e+01 5.999937e-01 (1 -> 6) < Excitation energies: 10 4.421947e-01 1.203283e+01 8.211359e-01 (3 -> 7) < Excitation energies: 11 4.495151e-01 1.223203e+01 8.064613e-01 (2 -> 7) < Excitation energies: 12 4.565517e-01 1.242350e+01 8.730919e-01 (1 -> 7) < Excitation energies: 13 9.959901e-01 2.710249e+01 9.934218e-01 (0 -> 4) < Excitation energies: 14 1.000643e+00 2.722909e+01 9.901657e-01 (0 -> 5) < Excitation energies: 15 1.004702e+00 2.733955e+01 9.926656e-01 (0 -> 6) < Excitation energies: 16 1.069512e+00 2.910314e+01 9.980946e-01 (0 -> 7) < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total dipole moment: 0 3.820607e-03 -9.002684e-03 -8.380005e-02 8.436879e-02 9.711017e-03 -2.288254e-02 -2.129985e-01 2.144441e-01 < Total dipole moment: 1 -4.016423e-02 7.312757e-03 -2.414350e-01 2.448622e-01 -1.020873e-01 1.858718e-02 -6.136667e-01 6.223778e-01 < Total dipole moment: 2 -2.306116e-01 8.182199e-02 -4.189657e-01 4.851894e-01 -5.861564e-01 2.079708e-01 -1.064905e+00 1.233229e+00 < Total dipole moment: 3 1.336935e-01 -3.338199e-02 -2.271000e-01 2.656364e-01 3.398151e-01 -8.484858e-02 -5.772307e-01 6.751806e-01 < Total dipole moment: 4 7.993588e-02 -2.562809e-02 -4.398256e-02 9.476819e-02 2.031768e-01 -6.514013e-02 -1.117925e-01 2.408768e-01 < Total dipole moment: 5 2.616860e-01 -7.207160e-02 -2.753323e-01 3.866287e-01 6.651395e-01 -1.831878e-01 -6.998252e-01 9.827124e-01 < Total dipole moment: 6 -3.115842e-01 5.522824e-02 2.281511e-02 3.172623e-01 -7.919681e-01 1.403762e-01 5.799024e-02 8.064005e-01 < Total dipole moment: 7 3.244053e-01 -9.881393e-02 -2.260214e-02 3.398733e-01 8.245563e-01 -2.511600e-01 -5.744892e-02 8.638720e-01 < Total dipole moment: 8 -3.205788e-02 -1.207635e-02 1.388168e-02 3.696277e-02 -8.148301e-02 -3.069504e-02 3.528372e-02 9.395002e-02 < Total dipole moment: 9 -1.397725e-01 1.046771e-02 1.944155e-01 2.396734e-01 -3.552664e-01 2.660626e-02 4.941551e-01 6.091891e-01 < Total dipole moment: 10 -2.577611e-01 9.255896e-02 -4.302549e-01 5.100267e-01 -6.551636e-01 2.352615e-01 -1.093599e+00 1.296359e+00 < Total dipole moment: 11 5.638224e-01 -1.552471e-01 -3.680883e-02 5.859626e-01 1.433094e+00 -3.945988e-01 -9.355872e-02 1.489369e+00 < Total dipole moment: 12 -3.015698e-01 4.068479e-02 3.199774e-01 4.415712e-01 -7.665141e-01 1.034104e-01 8.133015e-01 1.122362e+00 < Total dipole moment: 13 7.654772e-02 -6.277916e-02 -7.026111e-02 1.213977e-01 1.945649e-01 -1.595687e-01 -1.785860e-01 3.085622e-01 < Total dipole moment: 14 -1.166763e-01 1.627834e-02 -1.363228e-01 1.801728e-01 -2.965617e-01 4.137541e-02 -3.464979e-01 4.579537e-01 < Total dipole moment: 15 6.200141e-02 -1.114806e-02 -2.230317e-01 2.317576e-01 1.575919e-01 -2.833554e-02 -5.668902e-01 5.890693e-01 < Total dipole moment: 16 4.517570e-03 -1.326020e-02 -1.009936e-01 1.019606e-01 1.148252e-02 -3.370406e-02 -2.567003e-01 2.591580e-01 < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic dipole moment: 0 3.820607e-03 -9.001744e-03 -1.778139e-01 1.780826e-01 9.711017e-03 -2.288015e-02 -4.519580e-01 4.526409e-01 < Electronic dipole moment: 1 -4.016423e-02 7.313697e-03 -3.354489e-01 3.379240e-01 -1.020873e-01 1.858957e-02 -8.526262e-01 8.589172e-01 < Electronic dipole moment: 2 -2.306116e-01 8.182293e-02 -5.129795e-01 5.683526e-01 -5.861564e-01 2.079732e-01 -1.303864e+00 1.444609e+00 < Electronic dipole moment: 3 1.336935e-01 -3.338105e-02 -3.211138e-01 3.494315e-01 3.398151e-01 -8.484619e-02 -8.161901e-01 8.881664e-01 < Electronic dipole moment: 4 7.993588e-02 -2.562715e-02 -1.379964e-01 1.615225e-01 2.031768e-01 -6.513774e-02 -3.507520e-01 4.105493e-01 < Electronic dipole moment: 5 2.616860e-01 -7.207066e-02 -3.693462e-01 4.583561e-01 6.651395e-01 -1.831854e-01 -9.387846e-01 1.165025e+00 < Electronic dipole moment: 6 -3.115842e-01 5.522918e-02 -7.119876e-02 3.243520e-01 -7.919681e-01 1.403786e-01 -1.809692e-01 8.244207e-01 < Electronic dipole moment: 7 3.244053e-01 -9.881299e-02 -1.166160e-01 3.586114e-01 8.245563e-01 -2.511576e-01 -2.964084e-01 9.114994e-01 < Electronic dipole moment: 8 -3.205788e-02 -1.207541e-02 -8.013219e-02 8.714753e-02 -8.148301e-02 -3.069265e-02 -2.036758e-01 2.215070e-01 < Electronic dipole moment: 9 -1.397725e-01 1.046865e-02 1.004016e-01 1.724136e-01 -3.552664e-01 2.660865e-02 2.551956e-01 4.382317e-01 < Electronic dipole moment: 10 -2.577611e-01 9.255990e-02 -5.242688e-01 5.914946e-01 -6.551636e-01 2.352639e-01 -1.332559e+00 1.503430e+00 < Electronic dipole moment: 11 5.638224e-01 -1.552461e-01 -1.308227e-01 5.992592e-01 1.433094e+00 -3.945964e-01 -3.325182e-01 1.523165e+00 < Electronic dipole moment: 12 -3.015698e-01 4.068573e-02 2.259635e-01 3.790240e-01 -7.665141e-01 1.034128e-01 5.743420e-01 9.633830e-01 < Electronic dipole moment: 13 7.654772e-02 -6.277822e-02 -1.642750e-01 1.917992e-01 1.945649e-01 -1.595663e-01 -4.175454e-01 4.875050e-01 < Electronic dipole moment: 14 -1.166763e-01 1.627928e-02 -2.303366e-01 2.587148e-01 -2.965617e-01 4.137780e-02 -5.854574e-01 6.575875e-01 < Electronic dipole moment: 15 6.200141e-02 -1.114712e-02 -3.170456e-01 3.232435e-01 1.575919e-01 -2.833315e-02 -8.058497e-01 8.216031e-01 < Electronic dipole moment: 16 4.517570e-03 -1.325926e-02 -1.950075e-01 1.955100e-01 1.148252e-02 -3.370167e-02 -4.956598e-01 4.969369e-01 < < | from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Transition dipole moment: 0 -> 1 -4.132553e-02 2.831669e-02 -1.750714e-01 1.820979e-01 -1.050390e-01 7.197385e-02 -4.449873e-01 4.628467e-01 < Transition dipole moment: 0 -> 2 -3.812840e-01 -8.383885e-01 -7.083415e-01 1.161904e+00 -9.691275e-01 -2.130972e+00 -1.800425e+00 2.953266e+00 < Transition dipole moment: 0 -> 3 9.273347e-01 -6.982404e-01 3.615470e-01 1.215815e+00 2.357050e+00 -1.774750e+00 9.189609e-01 3.090293e+00 < Transition dipole moment: 0 -> 4 6.864589e-01 4.646073e-01 -8.923819e-01 1.217962e+00 1.744805e+00 1.180914e+00 -2.268209e+00 3.095751e+00 < Transition dipole moment: 0 -> 5 -7.970420e-02 -6.731063e-02 -2.017542e-01 2.271305e-01 -2.025879e-01 -1.710866e-01 -5.128082e-01 5.773081e-01 < Transition dipole moment: 0 -> 6 -7.701879e-02 -3.313881e-01 9.215032e-02 3.524793e-01 -1.957623e-01 -8.423046e-01 2.342228e-01 8.959131e-01 < Transition dipole moment: 0 -> 7 -3.364157e-02 1.053889e-01 5.352713e-03 1.107575e-01 -8.550835e-02 2.678719e-01 1.360524e-02 2.815176e-01 < Transition dipole moment: 0 -> 8 -1.602849e-01 7.043326e-02 1.376249e-01 2.226942e-01 -4.074037e-01 1.790235e-01 3.498078e-01 5.660324e-01 < Transition dipole moment: 0 -> 9 -1.073811e-01 7.117301e-02 -8.165563e-02 1.525252e-01 -2.729355e-01 1.809038e-01 -2.075479e-01 3.876804e-01 < Transition dipole moment: 0 -> 10 8.171440e-02 2.380444e-01 2.280176e-01 3.396092e-01 2.076973e-01 6.050486e-01 5.795631e-01 8.632007e-01 < Transition dipole moment: 0 -> 11 3.924665e-01 -4.583190e-02 7.442746e-02 4.020820e-01 9.975505e-01 -1.164931e-01 1.891758e-01 1.021991e+00 < Transition dipole moment: 0 -> 12 3.382303e-03 -3.061518e-01 3.364103e-01 4.548761e-01 8.596959e-03 -7.781605e-01 8.550698e-01 1.156180e+00 < Transition dipole moment: 0 -> 13 -3.425215e-02 1.238765e-01 1.172577e-01 1.739769e-01 -8.706030e-02 3.148628e-01 2.980393e-01 4.422053e-01 < Transition dipole moment: 0 -> 14 1.547775e-01 3.243474e-02 -3.187191e-03 1.581716e-01 3.934054e-01 8.244090e-02 -8.101034e-03 4.020322e-01 < Transition dipole moment: 0 -> 15 1.226402e-02 -9.617660e-02 1.074112e-01 1.446980e-01 3.117204e-02 -2.444566e-01 2.730120e-01 3.677857e-01 < Transition dipole moment: 0 -> 16 -1.662090e-04 1.212530e-03 2.354060e-02 2.357239e-02 -4.224612e-04 3.081945e-03 5.983424e-02 5.991505e-02 < < < ********** DONE: MNDO-CIS ********** < < > Error in mndo::Mndo::DoSCF: SCF did not met convergence criterion. maxIterationsSCF=50 > > key value pairs: > backtrace: > ../src/molds(+0x2a18f) [0x5638c54b118f] > ../src/molds(+0x2a302) [0x5638c54b1302] > ../src/molds(+0x1edc5) [0x5638c54a5dc5] > ../src/molds(+0xf2e3f) [0x5638c5579e3f] > ../src/molds(+0xf3628) [0x5638c557a628] > ../src/molds(+0x29292) [0x5638c54b0292] > /lib/x86_64-linux-gnu/libc.so.6(__libc_start_main+0xea) [0x7ff938cfed0a] > ../src/molds(+0x2939a) [0x5638c54b039a] < >>>>> The MolDS finished normally! <<<<< > >>>>> The MolDS finished abnormally.............. <<<<< MPI processes: 2 MKL_NUM_THREADS:4 OMP_NUM_THREADS:2 command: mpirun -np 2 ../src/molds ch4_mndo_directCIS_singlet.in > temp.dat command: diff ch4_mndo_directCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < < < < MNDO-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.150663e+00 -3.131140e+01 < Energy of MO: 1 occ -5.243128e-01 -1.426739e+01 < Energy of MO: 2 occ -5.164948e-01 -1.405465e+01 < Energy of MO: 3 occ -5.075206e-01 -1.381045e+01 < Energy of MO: 4 unocc 1.623294e-01 4.417242e+00 < Energy of MO: 5 unocc 1.678097e-01 4.566370e+00 < Energy of MO: 6 unocc 1.721283e-01 4.683886e+00 < Energy of MO: 7 unocc 2.330809e-01 6.342505e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -6.797482e+00 -1.849704e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 7.660118e+00 2.084441e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): 3.820607e-03 -9.002684e-03 -8.380005e-02 8.436879e-02 9.711017e-03 -2.288254e-02 -2.129985e-01 2.144441e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 3.820607e-03 -9.001744e-03 -1.778139e-01 1.780826e-01 9.711017e-03 -2.288015e-02 -4.519580e-01 4.526409e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: 3.552714e-15 -9.401387e-07 9.401387e-02 9.401387e-02 9.030099e-15 -2.389595e-06 2.389595e-01 2.389595e-01 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 7.461774e-02 < Mulliken charge(SCF): 0 1 H 1.000000e+00 -1.852921e-02 < Mulliken charge(SCF): 0 2 H 1.000000e+00 -2.419457e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 -1.306292e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 -1.883104e-02 < < | [a.u.] | [Kcal/mol] | < Heats of formation: -1.457510e-02 -9.146013e+00 < < ********** DONE: MNDO-SCF ********** < < < ********** START: MNDO-CIS ********** < ----------- START: Calculation of the CIS matrix ----------- < ----------- DONE: Calculation of the CIS matrix ----------- < < ====== START: Direct-CIS ===== < < ====== DONE: Direct-CIS ===== < < < | i-th | e[a.u.] | e[eV] | dominant eigenvector coefficients (occ. -> vir.) | < Excitation energies: 1 3.351835e-01 9.120880e+00 7.120188e-01 (3 -> 4) < Excitation energies: 2 3.604646e-01 9.808820e+00 5.156500e-01 (3 -> 5) < Excitation energies: 3 3.624373e-01 9.862499e+00 6.139648e-01 (2 -> 5) < Excitation energies: 4 3.665358e-01 9.974026e+00 4.590291e-01 (2 -> 6) < Excitation energies: 5 3.702035e-01 1.007383e+01 7.283059e-01 (2 -> 4) < Excitation energies: 6 3.767711e-01 1.025255e+01 7.708540e-01 (1 -> 4) < Excitation energies: 7 3.830563e-01 1.042358e+01 -6.414688e-01 (2 -> 6) < Excitation energies: 8 3.838736e-01 1.044582e+01 -5.433396e-01 (1 -> 5) < Excitation energies: 9 3.946168e-01 1.073815e+01 5.999937e-01 (1 -> 6) < Excitation energies: 10 4.421947e-01 1.203283e+01 8.211359e-01 (3 -> 7) < Excitation energies: 11 4.495151e-01 1.223203e+01 8.064613e-01 (2 -> 7) < Excitation energies: 12 4.565517e-01 1.242350e+01 8.730919e-01 (1 -> 7) < Excitation energies: 13 9.959901e-01 2.710249e+01 9.934218e-01 (0 -> 4) < Excitation energies: 14 1.000643e+00 2.722909e+01 9.901657e-01 (0 -> 5) < Excitation energies: 15 1.004702e+00 2.733955e+01 9.926656e-01 (0 -> 6) < Excitation energies: 16 1.069512e+00 2.910314e+01 9.980946e-01 (0 -> 7) < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total dipole moment: 0 3.820607e-03 -9.002684e-03 -8.380005e-02 8.436879e-02 9.711017e-03 -2.288254e-02 -2.129985e-01 2.144441e-01 < Total dipole moment: 1 -4.016423e-02 7.312757e-03 -2.414350e-01 2.448622e-01 -1.020873e-01 1.858718e-02 -6.136667e-01 6.223778e-01 < Total dipole moment: 2 -2.306116e-01 8.182199e-02 -4.189657e-01 4.851894e-01 -5.861564e-01 2.079708e-01 -1.064905e+00 1.233229e+00 < Total dipole moment: 3 1.336935e-01 -3.338199e-02 -2.271000e-01 2.656364e-01 3.398151e-01 -8.484858e-02 -5.772307e-01 6.751806e-01 < Total dipole moment: 4 7.993588e-02 -2.562809e-02 -4.398256e-02 9.476819e-02 2.031768e-01 -6.514013e-02 -1.117925e-01 2.408768e-01 < Total dipole moment: 5 2.616860e-01 -7.207160e-02 -2.753323e-01 3.866287e-01 6.651395e-01 -1.831878e-01 -6.998252e-01 9.827124e-01 < Total dipole moment: 6 -3.115842e-01 5.522824e-02 2.281511e-02 3.172623e-01 -7.919681e-01 1.403762e-01 5.799024e-02 8.064005e-01 < Total dipole moment: 7 3.244053e-01 -9.881393e-02 -2.260214e-02 3.398733e-01 8.245563e-01 -2.511600e-01 -5.744892e-02 8.638720e-01 < Total dipole moment: 8 -3.205788e-02 -1.207635e-02 1.388168e-02 3.696277e-02 -8.148301e-02 -3.069504e-02 3.528372e-02 9.395002e-02 < Total dipole moment: 9 -1.397725e-01 1.046771e-02 1.944155e-01 2.396734e-01 -3.552664e-01 2.660626e-02 4.941551e-01 6.091891e-01 < Total dipole moment: 10 -2.577611e-01 9.255896e-02 -4.302549e-01 5.100267e-01 -6.551636e-01 2.352615e-01 -1.093599e+00 1.296359e+00 < Total dipole moment: 11 5.638224e-01 -1.552471e-01 -3.680883e-02 5.859626e-01 1.433094e+00 -3.945988e-01 -9.355872e-02 1.489369e+00 < Total dipole moment: 12 -3.015698e-01 4.068479e-02 3.199774e-01 4.415712e-01 -7.665141e-01 1.034104e-01 8.133015e-01 1.122362e+00 < Total dipole moment: 13 7.654772e-02 -6.277916e-02 -7.026111e-02 1.213977e-01 1.945649e-01 -1.595687e-01 -1.785860e-01 3.085622e-01 < Total dipole moment: 14 -1.166763e-01 1.627834e-02 -1.363228e-01 1.801728e-01 -2.965617e-01 4.137541e-02 -3.464979e-01 4.579537e-01 < Total dipole moment: 15 6.200141e-02 -1.114806e-02 -2.230317e-01 2.317576e-01 1.575919e-01 -2.833554e-02 -5.668902e-01 5.890693e-01 < Total dipole moment: 16 4.517570e-03 -1.326020e-02 -1.009936e-01 1.019606e-01 1.148252e-02 -3.370406e-02 -2.567003e-01 2.591580e-01 < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic dipole moment: 0 3.820607e-03 -9.001744e-03 -1.778139e-01 1.780826e-01 9.711017e-03 -2.288015e-02 -4.519580e-01 4.526409e-01 < Electronic dipole moment: 1 -4.016423e-02 7.313697e-03 -3.354489e-01 3.379240e-01 -1.020873e-01 1.858957e-02 -8.526262e-01 8.589172e-01 < Electronic dipole moment: 2 -2.306116e-01 8.182293e-02 -5.129795e-01 5.683526e-01 -5.861564e-01 2.079732e-01 -1.303864e+00 1.444609e+00 < Electronic dipole moment: 3 1.336935e-01 -3.338105e-02 -3.211138e-01 3.494315e-01 3.398151e-01 -8.484619e-02 -8.161901e-01 8.881664e-01 < Electronic dipole moment: 4 7.993588e-02 -2.562715e-02 -1.379964e-01 1.615225e-01 2.031768e-01 -6.513774e-02 -3.507520e-01 4.105493e-01 < Electronic dipole moment: 5 2.616860e-01 -7.207066e-02 -3.693462e-01 4.583561e-01 6.651395e-01 -1.831854e-01 -9.387846e-01 1.165025e+00 < Electronic dipole moment: 6 -3.115842e-01 5.522918e-02 -7.119876e-02 3.243520e-01 -7.919681e-01 1.403786e-01 -1.809692e-01 8.244207e-01 < Electronic dipole moment: 7 3.244053e-01 -9.881299e-02 -1.166160e-01 3.586114e-01 8.245563e-01 -2.511576e-01 -2.964084e-01 9.114994e-01 < Electronic dipole moment: 8 -3.205788e-02 -1.207541e-02 -8.013219e-02 8.714753e-02 -8.148301e-02 -3.069265e-02 -2.036758e-01 2.215070e-01 < Electronic dipole moment: 9 -1.397725e-01 1.046865e-02 1.004016e-01 1.724136e-01 -3.552664e-01 2.660865e-02 2.551956e-01 4.382317e-01 < Electronic dipole moment: 10 -2.577611e-01 9.255990e-02 -5.242688e-01 5.914946e-01 -6.551636e-01 2.352639e-01 -1.332559e+00 1.503430e+00 < Electronic dipole moment: 11 5.638224e-01 -1.552461e-01 -1.308227e-01 5.992592e-01 1.433094e+00 -3.945964e-01 -3.325182e-01 1.523165e+00 < Electronic dipole moment: 12 -3.015698e-01 4.068573e-02 2.259635e-01 3.790240e-01 -7.665141e-01 1.034128e-01 5.743420e-01 9.633830e-01 < Electronic dipole moment: 13 7.654772e-02 -6.277822e-02 -1.642750e-01 1.917992e-01 1.945649e-01 -1.595663e-01 -4.175454e-01 4.875050e-01 < Electronic dipole moment: 14 -1.166763e-01 1.627928e-02 -2.303366e-01 2.587148e-01 -2.965617e-01 4.137780e-02 -5.854574e-01 6.575875e-01 < Electronic dipole moment: 15 6.200141e-02 -1.114712e-02 -3.170456e-01 3.232435e-01 1.575919e-01 -2.833315e-02 -8.058497e-01 8.216031e-01 < Electronic dipole moment: 16 4.517570e-03 -1.325926e-02 -1.950075e-01 1.955100e-01 1.148252e-02 -3.370167e-02 -4.956598e-01 4.969369e-01 < < | from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Transition dipole moment: 0 -> 1 -4.132553e-02 2.831669e-02 -1.750714e-01 1.820979e-01 -1.050390e-01 7.197385e-02 -4.449873e-01 4.628467e-01 < Transition dipole moment: 0 -> 2 -3.812840e-01 -8.383885e-01 -7.083415e-01 1.161904e+00 -9.691275e-01 -2.130972e+00 -1.800425e+00 2.953266e+00 < Transition dipole moment: 0 -> 3 9.273347e-01 -6.982404e-01 3.615470e-01 1.215815e+00 2.357050e+00 -1.774750e+00 9.189609e-01 3.090293e+00 < Transition dipole moment: 0 -> 4 6.864589e-01 4.646073e-01 -8.923819e-01 1.217962e+00 1.744805e+00 1.180914e+00 -2.268209e+00 3.095751e+00 < Transition dipole moment: 0 -> 5 -7.970420e-02 -6.731063e-02 -2.017542e-01 2.271305e-01 -2.025879e-01 -1.710866e-01 -5.128082e-01 5.773081e-01 < Transition dipole moment: 0 -> 6 -7.701879e-02 -3.313881e-01 9.215032e-02 3.524793e-01 -1.957623e-01 -8.423046e-01 2.342228e-01 8.959131e-01 < Transition dipole moment: 0 -> 7 -3.364157e-02 1.053889e-01 5.352713e-03 1.107575e-01 -8.550835e-02 2.678719e-01 1.360524e-02 2.815176e-01 < Transition dipole moment: 0 -> 8 -1.602849e-01 7.043326e-02 1.376249e-01 2.226942e-01 -4.074037e-01 1.790235e-01 3.498078e-01 5.660324e-01 < Transition dipole moment: 0 -> 9 -1.073811e-01 7.117301e-02 -8.165563e-02 1.525252e-01 -2.729355e-01 1.809038e-01 -2.075479e-01 3.876804e-01 < Transition dipole moment: 0 -> 10 8.171440e-02 2.380444e-01 2.280176e-01 3.396092e-01 2.076973e-01 6.050486e-01 5.795631e-01 8.632007e-01 < Transition dipole moment: 0 -> 11 3.924665e-01 -4.583190e-02 7.442746e-02 4.020820e-01 9.975505e-01 -1.164931e-01 1.891758e-01 1.021991e+00 < Transition dipole moment: 0 -> 12 3.382303e-03 -3.061518e-01 3.364103e-01 4.548761e-01 8.596959e-03 -7.781605e-01 8.550698e-01 1.156180e+00 < Transition dipole moment: 0 -> 13 -3.425215e-02 1.238765e-01 1.172577e-01 1.739769e-01 -8.706030e-02 3.148628e-01 2.980393e-01 4.422053e-01 < Transition dipole moment: 0 -> 14 1.547775e-01 3.243474e-02 -3.187191e-03 1.581716e-01 3.934054e-01 8.244090e-02 -8.101034e-03 4.020322e-01 < Transition dipole moment: 0 -> 15 1.226402e-02 -9.617660e-02 1.074112e-01 1.446980e-01 3.117204e-02 -2.444566e-01 2.730120e-01 3.677857e-01 < Transition dipole moment: 0 -> 16 -1.662090e-04 1.212530e-03 2.354060e-02 2.357239e-02 -4.224612e-04 3.081945e-03 5.983424e-02 5.991505e-02 < < < ********** DONE: MNDO-CIS ********** < < > Error in mndo::Mndo::DoSCF: SCF did not met convergence criterion. maxIterationsSCF=50 > > key value pairs: > backtrace: > ../src/molds(+0x2a18f) [0x561b4b17d18f] > ../src/molds(+0x2a302) [0x561b4b17d302] > ../src/molds(+0x1edc5) [0x561b4b171dc5] > ../src/molds(+0xf2e3f) [0x561b4b245e3f] > ../src/molds(+0xf3628) [0x561b4b246628] > ../src/molds(+0x29292) [0x561b4b17c292] > /lib/x86_64-linux-gnu/libc.so.6(__libc_start_main+0xea) [0x7f05909ced0a] > ../src/molds(+0x2939a) [0x561b4b17c39a] < >>>>> The MolDS finished normally! <<<<< > >>>>> The MolDS finished abnormally.............. <<<<< >>> C2H6 <<< MPI processes: 1 MKL_NUM_THREADS:1 OMP_NUM_THREADS:1 command: ../src/molds < c2h6_mndo_directCIS_singlet.in > temp.dat command: diff c2h6_mndo_directCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < < < < MNDO-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.315630e+00 -3.580040e+01 < Energy of MO: 1 occ -9.012459e-01 -2.452434e+01 < Energy of MO: 2 occ -5.665117e-01 -1.541569e+01 < Energy of MO: 3 occ -5.600988e-01 -1.524119e+01 < Energy of MO: 4 occ -4.863008e-01 -1.323303e+01 < Energy of MO: 5 occ -4.692403e-01 -1.276878e+01 < Energy of MO: 6 occ -4.631586e-01 -1.260329e+01 < Energy of MO: 7 unocc 1.376577e-01 3.745888e+00 < Energy of MO: 8 unocc 1.425368e-01 3.878655e+00 < Energy of MO: 9 unocc 1.581580e-01 4.303733e+00 < Energy of MO: 10 unocc 1.722615e-01 4.687511e+00 < Energy of MO: 11 unocc 1.780244e-01 4.844330e+00 < Energy of MO: 12 unocc 2.129567e-01 5.794894e+00 < Energy of MO: 13 unocc 2.198782e-01 5.983239e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.255203e+01 -3.415609e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.207380e+01 6.006635e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -1.995847e-02 -3.192655e-02 -1.222776e-02 3.958742e-02 -5.072938e-02 -8.114922e-02 -3.107987e-02 1.006212e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 7.728444e-03 -2.059097e-02 1.916641e-03 2.207692e-02 1.964375e-02 -5.233704e-02 4.871616e-03 5.611395e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -2.768691e-02 -1.133558e-02 -1.414440e-02 3.309267e-02 -7.037313e-02 -2.881219e-02 -3.595149e-02 8.411319e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 1.051891e-02 < Mulliken charge(SCF): 0 1 C 4.000000e+00 1.158409e-02 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.415141e-04 < Mulliken charge(SCF): 0 3 H 1.000000e+00 -7.292748e-03 < Mulliken charge(SCF): 0 4 H 1.000000e+00 -5.764821e-03 < Mulliken charge(SCF): 0 5 H 1.000000e+00 -5.526590e-03 < Mulliken charge(SCF): 0 6 H 1.000000e+00 -5.926177e-03 < Mulliken charge(SCF): 0 7 H 1.000000e+00 1.465817e-03 < < | [a.u.] | [Kcal/mol] | < Heats of formation: -2.736798e-02 -1.717367e+01 < < ********** DONE: MNDO-SCF ********** < < < ********** START: MNDO-CIS ********** < ----------- START: Calculation of the CIS matrix ----------- < ----------- DONE: Calculation of the CIS matrix ----------- < < ====== START: Direct-CIS ===== < < ====== DONE: Direct-CIS ===== < < < | i-th | e[a.u.] | e[eV] | dominant eigenvector coefficients (occ. -> vir.) | < Excitation energies: 1 3.011267e-01 8.194141e+00 6.653826e-01 (6 -> 7) < Excitation energies: 2 3.326270e-01 9.051315e+00 5.822900e-01 (5 -> 7) < Excitation energies: 3 3.369532e-01 9.169038e+00 3.906342e-01 (6 -> 10) < Excitation energies: 4 3.393677e-01 9.234738e+00 4.965736e-01 (6 -> 8) < Excitation energies: 5 3.395975e-01 9.240993e+00 3.882422e-01 (6 -> 9) < Excitation energies: 6 3.412425e-01 9.285754e+00 -5.484816e-01 (6 -> 10) < Excitation energies: 7 3.418933e-01 9.303464e+00 5.579557e-01 (5 -> 9) < Excitation energies: 8 3.423549e-01 9.316026e+00 5.991176e-01 (5 -> 7) < Excitation energies: 9 3.479466e-01 9.468185e+00 5.711426e-01 (4 -> 9) < Excitation energies: 10 3.516116e-01 9.567916e+00 -6.599955e-01 (5 -> 11) < Excitation energies: 11 3.553193e-01 9.668806e+00 7.318305e-01 (4 -> 7) < Excitation energies: 12 3.586735e-01 9.760082e+00 -4.618421e-01 (5 -> 9) < Excitation energies: 13 3.591264e-01 9.772405e+00 5.257466e-01 (6 -> 11) < Excitation energies: 14 3.736993e-01 1.016896e+01 8.979543e-01 (4 -> 10) < Excitation energies: 15 3.740045e-01 1.017726e+01 7.641536e-01 (4 -> 11) < Excitation energies: 16 3.934360e-01 1.070602e+01 6.728356e-01 (6 -> 12) < Excitation energies: 17 3.947604e-01 1.074206e+01 6.318132e-01 (5 -> 12) < Excitation energies: 18 4.020398e-01 1.094015e+01 8.509302e-01 (6 -> 13) < Excitation energies: 19 4.068884e-01 1.107209e+01 8.008212e-01 (5 -> 13) < Excitation energies: 20 4.129235e-01 1.123631e+01 -7.989012e-01 (4 -> 13) < Excitation energies: 21 4.332781e-01 1.179019e+01 8.812789e-01 (4 -> 12) < Excitation energies: 22 4.490127e-01 1.221835e+01 6.679468e-01 (3 -> 9) < Excitation energies: 23 4.536810e-01 1.234539e+01 6.165123e-01 (2 -> 9) < Excitation energies: 24 4.593846e-01 1.250059e+01 8.477829e-01 (3 -> 7) < Excitation energies: 25 4.626100e-01 1.258836e+01 7.263365e-01 (3 -> 8) < Excitation energies: 26 4.651862e-01 1.265846e+01 7.653383e-01 (2 -> 7) < Excitation energies: 27 4.721316e-01 1.284746e+01 8.039394e-01 (2 -> 8) < Excitation energies: 28 4.817796e-01 1.311000e+01 9.093485e-01 (3 -> 10) < Excitation energies: 29 4.852509e-01 1.320445e+01 7.022122e-01 (3 -> 11) < Excitation energies: 30 4.908436e-01 1.335664e+01 7.016672e-01 (2 -> 10) < Excitation energies: 31 4.943882e-01 1.345310e+01 9.212115e-01 (2 -> 11) < Excitation energies: 32 5.278149e-01 1.436269e+01 8.144999e-01 (3 -> 13) < Excitation energies: 33 5.344688e-01 1.454375e+01 7.119911e-01 (2 -> 13) < Excitation energies: 34 5.358615e-01 1.458165e+01 8.298374e-01 (3 -> 12) < Excitation energies: 35 5.418551e-01 1.474475e+01 8.993310e-01 (2 -> 12) < Excitation energies: 36 7.737954e-01 2.105621e+01 9.867442e-01 (1 -> 7) < Excitation energies: 37 7.773760e-01 2.115365e+01 9.811282e-01 (1 -> 8) < Excitation energies: 38 7.959520e-01 2.165913e+01 9.737620e-01 (1 -> 9) < Excitation energies: 39 8.069113e-01 2.195735e+01 9.853436e-01 (1 -> 10) < Excitation energies: 40 8.111176e-01 2.207181e+01 9.827356e-01 (1 -> 11) < Excitation energies: 41 8.524795e-01 2.319733e+01 9.441049e-01 (1 -> 13) < Excitation energies: 42 8.579763e-01 2.334691e+01 9.494105e-01 (1 -> 12) < Excitation energies: 43 1.156902e+00 3.148117e+01 8.521422e-01 (0 -> 9) < Excitation energies: 44 1.182231e+00 3.217039e+01 9.879524e-01 (0 -> 7) < Excitation energies: 45 1.187374e+00 3.231035e+01 9.450683e-01 (0 -> 8) < Excitation energies: 46 1.209078e+00 3.290095e+01 9.933182e-01 (0 -> 10) < Excitation energies: 47 1.214460e+00 3.304739e+01 9.923907e-01 (0 -> 11) < Excitation energies: 48 1.251950e+00 3.406758e+01 8.966761e-01 (0 -> 13) < Excitation energies: 49 1.264508e+00 3.440929e+01 9.869124e-01 (0 -> 12) < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total dipole moment: 0 -1.995847e-02 -3.192655e-02 -1.222776e-02 3.958742e-02 -5.072938e-02 -8.114922e-02 -3.107987e-02 1.006212e-01 < Total dipole moment: 1 -6.026322e-03 -2.770573e-02 -7.716075e-03 2.938472e-02 -1.531739e-02 -7.042096e-02 -1.961231e-02 7.468853e-02 < Total dipole moment: 2 3.322221e-03 -2.399805e-02 -5.333043e-03 2.480695e-02 8.444245e-03 -6.099696e-02 -1.355525e-02 6.305299e-02 < Total dipole moment: 3 3.653621e-02 -1.860629e-02 2.103777e-03 4.105502e-02 9.286581e-02 -4.729249e-02 5.347268e-03 1.043515e-01 < Total dipole moment: 4 3.620669e-02 -2.106372e-02 2.930467e-04 4.188902e-02 9.202823e-02 -5.353864e-02 7.448506e-04 1.064713e-01 < Total dipole moment: 5 1.512764e-02 -2.217395e-02 -2.333096e-03 2.694388e-02 3.845063e-02 -5.636056e-02 -5.930140e-03 6.848453e-02 < Total dipole moment: 6 2.676559e-02 -1.917314e-02 -1.517795e-03 3.295922e-02 6.803136e-02 -4.873328e-02 -3.857852e-03 8.377399e-02 < Total dipole moment: 7 -8.192142e-03 -2.960778e-02 -7.725987e-03 3.167684e-02 -2.082235e-02 -7.525548e-02 -1.963751e-02 8.051452e-02 < Total dipole moment: 8 -3.691392e-02 -2.817138e-02 -1.265158e-02 4.812823e-02 -9.382585e-02 -7.160453e-02 -3.215711e-02 1.223298e-01 < Total dipole moment: 9 3.409517e-03 -3.392240e-02 -1.432582e-02 3.698085e-02 8.666130e-03 -8.622215e-02 -3.641261e-02 9.399596e-02 < Total dipole moment: 10 -4.597381e-02 -3.424075e-02 -8.768531e-03 5.799058e-02 -1.168538e-01 -8.703133e-02 -2.228739e-02 1.473974e-01 < Total dipole moment: 11 -1.802043e-02 -3.009482e-02 -1.318016e-02 3.747200e-02 -4.580338e-02 -7.649341e-02 -3.350063e-02 9.524434e-02 < Total dipole moment: 12 -4.887768e-03 -2.922452e-02 -7.294540e-03 3.051513e-02 -1.242347e-02 -7.428134e-02 -1.854087e-02 7.756174e-02 < Total dipole moment: 13 1.165314e-02 -2.674171e-02 -3.667489e-03 2.940009e-02 2.961933e-02 -6.797066e-02 -9.321828e-03 7.472758e-02 < Total dipole moment: 14 2.085400e-02 -2.663268e-02 -2.047896e-02 3.954209e-02 5.300558e-02 -6.769354e-02 -5.205234e-02 1.005060e-01 < Total dipole moment: 15 -1.991653e-02 -4.418243e-02 -8.452374e-03 4.919550e-02 -5.062278e-02 -1.123005e-01 -2.148380e-02 1.250425e-01 < Total dipole moment: 16 -1.910499e-02 -1.611953e-02 8.075904e-03 2.626900e-02 -4.856005e-02 -4.097177e-02 2.052691e-02 6.676914e-02 < Total dipole moment: 17 -4.645460e-02 -1.652726e-02 -6.985405e-03 4.979936e-02 -1.180758e-01 -4.200812e-02 -1.775513e-02 1.265774e-01 < Total dipole moment: 18 1.238301e-01 1.016073e-03 1.504038e-02 1.247443e-01 3.147449e-01 2.582601e-03 3.822883e-02 3.170685e-01 < Total dipole moment: 19 3.100935e-02 -1.469296e-02 -3.429399e-03 3.448512e-02 7.881793e-02 -3.734579e-02 -8.716665e-03 8.765246e-02 < Total dipole moment: 20 3.630239e-02 -2.367175e-02 -1.139943e-02 4.481252e-02 9.227148e-02 -6.016760e-02 -2.897446e-02 1.139021e-01 < Total dipole moment: 21 -9.723791e-02 -1.525704e-02 -9.059092e-03 9.884359e-02 -2.471542e-01 -3.877953e-02 -2.302592e-02 2.512354e-01 < Total dipole moment: 22 -7.082318e-02 -4.929485e-02 -6.069525e-03 8.650286e-02 -1.800146e-01 -1.252950e-01 -1.542720e-02 2.198684e-01 < Total dipole moment: 23 -6.235185e-03 -2.331833e-02 -2.129606e-02 3.218919e-02 -1.584826e-02 -5.926930e-02 -5.412919e-02 8.181679e-02 < Total dipole moment: 24 -1.330821e-01 -5.969129e-02 -2.496002e-02 1.479760e-01 -3.382609e-01 -1.517202e-01 -6.344205e-02 3.761175e-01 < Total dipole moment: 25 -7.651195e-02 -5.863066e-02 -1.705466e-02 9.789022e-02 -1.944740e-01 -1.490243e-01 -4.334862e-02 2.488122e-01 < Total dipole moment: 26 -7.299839e-02 -4.005414e-02 -3.275613e-02 8.947661e-02 -1.855434e-01 -1.018075e-01 -8.325779e-02 2.274269e-01 < Total dipole moment: 27 -1.279659e-02 -3.250343e-02 -2.585636e-02 4.346007e-02 -3.252571e-02 -8.261551e-02 -6.572034e-02 1.104645e-01 < Total dipole moment: 28 -5.917547e-02 -5.124542e-02 -1.780036e-02 8.027877e-02 -1.504091e-01 -1.302529e-01 -4.524402e-02 2.040483e-01 < Total dipole moment: 29 -5.032181e-02 -5.031005e-02 -1.868151e-02 7.356891e-02 -1.279053e-01 -1.278754e-01 -4.748368e-02 1.869936e-01 < Total dipole moment: 30 -3.031366e-02 -4.281142e-02 -1.994426e-02 5.612049e-02 -7.704965e-02 -1.088158e-01 -5.069325e-02 1.426441e-01 < Total dipole moment: 31 -2.404674e-02 -4.167180e-02 -2.078058e-02 5.240817e-02 -6.112073e-02 -1.059192e-01 -5.281897e-02 1.332083e-01 < Total dipole moment: 32 -3.993297e-02 -4.285911e-02 -3.203376e-03 5.866692e-02 -1.014995e-01 -1.089370e-01 -8.142171e-03 1.491165e-01 < Total dipole moment: 33 -1.460512e-02 -1.513680e-02 -1.602829e-02 2.644500e-02 -3.712251e-02 -3.847391e-02 -4.073986e-02 6.721651e-02 < Total dipole moment: 34 -1.316545e-01 -3.482224e-02 -7.636538e-03 1.363958e-01 -3.346324e-01 -8.850932e-02 -1.941015e-02 3.466836e-01 < Total dipole moment: 35 -7.925353e-02 -4.845465e-03 -1.982648e-02 8.183942e-02 -2.014424e-01 -1.231594e-02 -5.039390e-02 2.080151e-01 < Total dipole moment: 36 -7.244637e-02 -5.805915e-02 -3.669878e-02 9.983057e-02 -1.841403e-01 -1.475717e-01 -9.327902e-02 2.537440e-01 < Total dipole moment: 37 1.048624e-02 -5.819467e-02 -2.177050e-02 6.301218e-02 2.665336e-02 -1.479161e-01 -5.533509e-02 1.601610e-01 < Total dipole moment: 38 1.996066e-02 -4.728268e-02 -1.511507e-02 5.350276e-02 5.073494e-02 -1.201806e-01 -3.841868e-02 1.359905e-01 < Total dipole moment: 39 5.902616e-02 -3.515478e-02 -2.310073e-02 7.248165e-02 1.500296e-01 -8.935454e-02 -5.871622e-02 1.842300e-01 < Total dipole moment: 40 -5.569865e-03 -6.523708e-02 -1.138547e-02 6.645697e-02 -1.415719e-02 -1.658161e-01 -2.893900e-02 1.689168e-01 < Total dipole moment: 41 7.824153e-02 -3.127040e-02 -1.166124e-02 8.506209e-02 1.988702e-01 -7.948144e-02 -2.963993e-02 2.162063e-01 < Total dipole moment: 42 -7.260845e-02 -2.727878e-02 -1.239708e-02 7.854811e-02 -1.845523e-01 -6.933575e-02 -3.151024e-02 1.996494e-01 < Total dipole moment: 43 -2.653771e-02 -5.921205e-02 -2.229692e-02 6.861101e-02 -6.745214e-02 -1.505021e-01 -5.667314e-02 1.743918e-01 < Total dipole moment: 44 -1.288704e-01 -7.185995e-02 -4.392073e-02 1.539496e-01 -3.275560e-01 -1.826498e-01 -1.116354e-01 3.913009e-01 < Total dipole moment: 45 -4.426402e-02 -7.094501e-02 -2.840219e-02 8.831298e-02 -1.125080e-01 -1.803243e-01 -7.219119e-02 2.244693e-01 < Total dipole moment: 46 4.572724e-03 -4.854419e-02 -3.024851e-02 5.737962e-02 1.162271e-02 -1.233871e-01 -7.688407e-02 1.458445e-01 < Total dipole moment: 47 -6.142957e-02 -7.920072e-02 -1.832626e-02 1.018931e-01 -1.561384e-01 -2.013082e-01 -4.658073e-02 2.589864e-01 < Total dipole moment: 48 2.163605e-02 -4.750911e-02 -1.927178e-02 5.564742e-02 5.499336e-02 -1.207561e-01 -4.898398e-02 1.414417e-01 < Total dipole moment: 49 -1.404085e-01 -4.015166e-02 -1.945947e-02 1.473274e-01 -3.568828e-01 -1.020554e-01 -4.946104e-02 3.744690e-01 < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic dipole moment: 0 7.728444e-03 -2.059097e-02 1.916641e-03 2.207692e-02 1.964375e-02 -5.233704e-02 4.871616e-03 5.611395e-02 < Electronic dipole moment: 1 2.166059e-02 -1.637015e-02 6.428326e-03 2.790137e-02 5.505574e-02 -4.160878e-02 1.633918e-02 7.091822e-02 < Electronic dipole moment: 2 3.100913e-02 -1.266246e-02 8.811358e-03 3.463444e-02 7.881737e-02 -3.218478e-02 2.239624e-02 8.803198e-02 < Electronic dipole moment: 3 6.422313e-02 -7.270710e-03 1.624818e-02 6.664440e-02 1.632389e-01 -1.848030e-02 4.129876e-02 1.693932e-01 < Electronic dipole moment: 4 6.389360e-02 -9.728132e-03 1.443745e-02 6.622287e-02 1.624014e-01 -2.472645e-02 3.669634e-02 1.683218e-01 < Electronic dipole moment: 5 4.281455e-02 -1.083836e-02 1.181130e-02 4.571720e-02 1.088238e-01 -2.754838e-02 3.002135e-02 1.162016e-01 < Electronic dipole moment: 6 5.445250e-02 -7.837560e-03 1.262661e-02 5.644407e-02 1.384045e-01 -1.992109e-02 3.209364e-02 1.434666e-01 < Electronic dipole moment: 7 1.949477e-02 -1.827219e-02 6.418414e-03 2.747936e-02 4.955077e-02 -4.644329e-02 1.631398e-02 6.984558e-02 < Electronic dipole moment: 8 -9.227008e-03 -1.683580e-02 1.492825e-03 1.925644e-02 -2.345272e-02 -4.279234e-02 3.794383e-03 4.894499e-02 < Electronic dipole moment: 9 3.109643e-02 -2.258681e-02 -1.814193e-04 3.843416e-02 7.903926e-02 -5.740997e-02 -4.611221e-04 9.768992e-02 < Electronic dipole moment: 10 -1.828690e-02 -2.290517e-02 5.375870e-03 2.979861e-02 -4.648067e-02 -5.821914e-02 1.366410e-02 7.574054e-02 < Electronic dipole moment: 11 9.666482e-03 -1.875923e-02 9.642425e-04 2.112533e-02 2.456975e-02 -4.768123e-02 2.450860e-03 5.369524e-02 < Electronic dipole moment: 12 2.279914e-02 -1.788894e-02 6.849861e-03 2.977811e-02 5.794966e-02 -4.546915e-02 1.741061e-02 7.568842e-02 < Electronic dipole moment: 13 3.934005e-02 -1.540612e-02 1.047691e-02 4.352877e-02 9.999246e-02 -3.915847e-02 2.662966e-02 1.106391e-01 < Electronic dipole moment: 14 4.854091e-02 -1.529710e-02 -6.334560e-03 5.128692e-02 1.233787e-01 -3.888136e-02 -1.610085e-02 1.303584e-01 < Electronic dipole moment: 15 7.770382e-03 -3.284684e-02 5.692027e-03 3.423000e-02 1.975035e-02 -8.348836e-02 1.446769e-02 8.700401e-02 < Electronic dipole moment: 16 8.581922e-03 -4.783947e-03 2.222031e-02 2.429563e-02 2.181307e-02 -1.215958e-02 5.647839e-02 6.175334e-02 < Electronic dipole moment: 17 -1.876769e-02 -5.191681e-03 7.158996e-03 2.074683e-02 -4.770272e-02 -1.319594e-02 1.819636e-02 5.273319e-02 < Electronic dipole moment: 18 1.515171e-01 1.235166e-02 2.918478e-02 1.547958e-01 3.851180e-01 3.139479e-02 7.418032e-02 3.934517e-01 < Electronic dipole moment: 19 5.869627e-02 -3.357377e-03 1.071500e-02 5.976065e-02 1.491911e-01 -8.533603e-03 2.723482e-02 1.518964e-01 < Electronic dipole moment: 20 6.398930e-02 -1.233617e-02 2.744975e-03 6.522535e-02 1.626446e-01 -3.135541e-02 6.977031e-03 1.657863e-01 < Electronic dipole moment: 21 -6.955100e-02 -3.921452e-03 5.085309e-03 6.984683e-02 -1.767810e-01 -9.967339e-03 1.292557e-02 1.775330e-01 < Electronic dipole moment: 22 -4.313627e-02 -3.795927e-02 8.074876e-03 5.802454e-02 -1.096415e-01 -9.648285e-02 2.052429e-02 1.474837e-01 < Electronic dipole moment: 23 2.145173e-02 -1.198275e-02 -7.151657e-03 2.559119e-02 5.452486e-02 -3.045712e-02 -1.817770e-02 6.504633e-02 < Electronic dipole moment: 24 -1.053952e-01 -4.835571e-02 -1.081562e-02 1.164620e-01 -2.678878e-01 -1.229080e-01 -2.749056e-02 2.960169e-01 < Electronic dipole moment: 25 -4.882504e-02 -4.729508e-02 -2.910255e-03 6.803807e-02 -1.241009e-01 -1.202121e-01 -7.397132e-03 1.729355e-01 < Electronic dipole moment: 26 -4.531148e-02 -2.871856e-02 -1.861173e-02 5.678276e-02 -1.151703e-01 -7.299531e-02 -4.730630e-02 1.443274e-01 < Electronic dipole moment: 27 1.489032e-02 -2.116785e-02 -1.171196e-02 2.840721e-02 3.784742e-02 -5.380332e-02 -2.976885e-02 7.220394e-02 < Electronic dipole moment: 28 -3.148855e-02 -3.990983e-02 -3.655963e-03 5.096754e-02 -8.003593e-02 -1.014407e-01 -9.292533e-03 1.295466e-01 < Electronic dipole moment: 29 -2.263490e-02 -3.897447e-02 -4.537111e-03 4.529827e-02 -5.753219e-02 -9.906324e-02 -1.153219e-02 1.151367e-01 < Electronic dipole moment: 30 -2.626746e-03 -3.147584e-02 -5.799855e-03 3.211334e-02 -6.676523e-03 -8.000362e-02 -1.474176e-02 8.162398e-02 < Electronic dipole moment: 31 3.640173e-03 -3.033621e-02 -6.636175e-03 3.126620e-02 9.252398e-03 -7.710698e-02 -1.686748e-02 7.947078e-02 < Electronic dipole moment: 32 -1.224606e-02 -3.152353e-02 1.094103e-02 3.554441e-02 -3.112638e-02 -8.012484e-02 2.780932e-02 9.034489e-02 < Electronic dipole moment: 33 1.308180e-02 -3.801214e-03 -1.883891e-03 1.375251e-02 3.325062e-02 -9.661723e-03 -4.788374e-03 3.495541e-02 < Electronic dipole moment: 34 -1.039676e-01 -2.348666e-02 6.507863e-03 1.067859e-01 -2.642593e-01 -5.969714e-02 1.654134e-02 2.714228e-01 < Electronic dipole moment: 35 -5.156662e-02 6.490119e-03 -5.682081e-03 5.228311e-02 -1.310693e-01 1.649624e-02 -1.444241e-02 1.328904e-01 < Electronic dipole moment: 36 -4.475946e-02 -4.672356e-02 -2.255438e-02 6.852153e-02 -1.137672e-01 -1.187595e-01 -5.732754e-02 1.741644e-01 < Electronic dipole moment: 37 3.817315e-02 -4.685908e-02 -7.626096e-03 6.091896e-02 9.702649e-02 -1.191039e-01 -1.938361e-02 1.548406e-01 < Electronic dipole moment: 38 4.764757e-02 -3.594710e-02 -9.706673e-04 5.969445e-02 1.211081e-01 -9.136843e-02 -2.467191e-03 1.517282e-01 < Electronic dipole moment: 39 8.671307e-02 -2.381919e-02 -8.956332e-03 9.036995e-02 2.204027e-01 -6.054236e-02 -2.276473e-02 2.296975e-01 < Electronic dipole moment: 40 2.211705e-02 -5.390149e-02 2.758926e-03 5.832792e-02 5.621594e-02 -1.370040e-01 7.012492e-03 1.482548e-01 < Electronic dipole moment: 41 1.059284e-01 -1.993482e-02 2.483158e-03 1.078165e-01 2.692433e-01 -5.066926e-02 6.311560e-03 2.740423e-01 < Electronic dipole moment: 42 -4.492154e-02 -1.594319e-02 1.747321e-03 4.769888e-02 -1.141792e-01 -4.052357e-02 4.441247e-03 1.212385e-01 < Electronic dipole moment: 43 1.149204e-03 -4.787647e-02 -8.152523e-03 4.857922e-02 2.920985e-03 -1.216899e-01 -2.072165e-02 1.234761e-01 < Electronic dipole moment: 44 -1.011835e-01 -6.052437e-02 -2.977633e-02 1.216057e-01 -2.571829e-01 -1.538376e-01 -7.568390e-02 3.090908e-01 < Electronic dipole moment: 45 -1.657711e-02 -5.960942e-02 -1.425779e-02 6.349306e-02 -4.213482e-02 -1.515121e-01 -3.623970e-02 1.613833e-01 < Electronic dipole moment: 46 3.225964e-02 -3.720861e-02 -1.610411e-02 5.181223e-02 8.199584e-02 -9.457487e-02 -4.093258e-02 1.316936e-01 < Electronic dipole moment: 47 -3.374265e-02 -6.786513e-02 -4.181863e-03 7.590607e-02 -8.576529e-02 -1.724960e-01 -1.062924e-02 1.929340e-01 < Electronic dipole moment: 48 4.932296e-02 -3.617353e-02 -5.127374e-03 6.138052e-02 1.253665e-01 -9.194396e-02 -1.303249e-02 1.560138e-01 < Electronic dipole moment: 49 -1.127216e-01 -2.881608e-02 -5.315066e-03 1.164679e-01 -2.865097e-01 -7.324318e-02 -1.350955e-02 2.960319e-01 < < | from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Transition dipole moment: 0 -> 1 -2.360387e-01 -2.256699e-01 -4.342440e-02 3.294342e-01 -5.999508e-01 -5.735959e-01 -1.103738e-01 8.373384e-01 < Transition dipole moment: 0 -> 2 -4.875575e-02 -3.176503e-02 -5.235533e-02 7.827656e-02 -1.239248e-01 -8.073866e-02 -1.330740e-01 1.989592e-01 < Transition dipole moment: 0 -> 3 2.744887e-01 2.689792e-01 7.443261e-01 8.376844e-01 6.976807e-01 6.836770e-01 1.891889e+00 2.129182e+00 < Transition dipole moment: 0 -> 4 3.996167e-01 5.793968e-01 -5.636635e-01 9.017266e-01 1.015725e+00 1.472680e+00 -1.432690e+00 2.291961e+00 < Transition dipole moment: 0 -> 5 4.877005e-01 4.122252e-01 1.006981e-01 6.464684e-01 1.239611e+00 1.047772e+00 2.559490e-01 1.643159e+00 < Transition dipole moment: 0 -> 6 3.355234e-01 3.723608e-01 -2.518488e-01 5.609423e-01 8.528156e-01 9.464469e-01 -6.401358e-01 1.425773e+00 < Transition dipole moment: 0 -> 7 6.632080e-02 -3.983251e-01 -6.828335e-01 7.932988e-01 1.685707e-01 -1.012442e+00 -1.735590e+00 2.016365e+00 < Transition dipole moment: 0 -> 8 -1.583529e-01 1.902825e-02 -1.090962e+00 1.102559e+00 -4.024930e-01 4.836501e-02 -2.772951e+00 2.802427e+00 < Transition dipole moment: 0 -> 9 1.401469e+00 -5.990980e-01 -9.663070e-02 1.527211e+00 3.562181e+00 -1.522755e+00 -2.456108e-01 3.881783e+00 < Transition dipole moment: 0 -> 10 5.665600e-02 -5.238240e-03 -9.074267e-02 1.071054e-01 1.440052e-01 -1.331428e-02 -2.306449e-01 2.722349e-01 < Transition dipole moment: 0 -> 11 -1.214588e-01 1.677669e-01 -5.925346e-01 6.276904e-01 -3.087174e-01 4.264210e-01 -1.506073e+00 1.595430e+00 < Transition dipole moment: 0 -> 12 1.794251e-01 1.052361e+00 -5.155568e-03 1.067559e+00 4.560532e-01 2.674835e+00 -1.310415e-02 2.713466e+00 < Transition dipole moment: 0 -> 13 -1.125155e-01 -7.193078e-01 3.494532e-02 7.288927e-01 -2.859860e-01 -1.828298e+00 8.882217e-02 1.852661e+00 < Transition dipole moment: 0 -> 14 5.853659e-03 -2.196325e-02 7.292479e-04 2.274162e-02 1.487852e-02 -5.582502e-02 1.853564e-03 5.780346e-02 < Transition dipole moment: 0 -> 15 -4.714417e-03 -2.031786e-02 1.904090e-02 2.824177e-02 -1.198286e-02 -5.164287e-02 4.839716e-02 7.178342e-02 < Transition dipole moment: 0 -> 16 -3.144012e-03 2.595708e-02 3.117561e-03 2.633200e-02 -7.991283e-03 6.597634e-02 7.924051e-03 6.692928e-02 < Transition dipole moment: 0 -> 17 5.716681e-03 -3.902989e-02 1.927063e-02 4.390183e-02 1.453036e-02 -9.920411e-02 4.898107e-02 1.115873e-01 < Transition dipole moment: 0 -> 18 1.217759e-02 4.431777e-02 5.355387e-01 5.375073e-01 3.095236e-02 1.126446e-01 1.361204e+00 1.366208e+00 < Transition dipole moment: 0 -> 19 1.834014e-01 3.809597e-01 -6.849096e-02 4.283193e-01 4.661599e-01 9.683032e-01 -1.740867e-01 1.088679e+00 < Transition dipole moment: 0 -> 20 -4.301625e-01 3.593323e-01 3.918252e-02 5.618672e-01 -1.093364e+00 9.133318e-01 9.959205e-02 1.428124e+00 < Transition dipole moment: 0 -> 21 1.154782e-02 -1.003148e-02 -3.862933e-03 1.577673e-02 2.935165e-02 -2.549748e-02 -9.818599e-03 4.010044e-02 < Transition dipole moment: 0 -> 22 -7.588915e-03 4.051621e-03 5.564166e-03 1.024535e-02 -1.928910e-02 1.029820e-02 1.414270e-02 2.604109e-02 < Transition dipole moment: 0 -> 23 -1.116728e-02 8.656840e-03 9.517955e-05 1.413004e-02 -2.838440e-02 2.200350e-02 2.419223e-04 3.591499e-02 < Transition dipole moment: 0 -> 24 -5.015880e-03 -3.864287e-04 8.021159e-03 9.468229e-03 -1.274910e-02 -9.822039e-04 2.038776e-02 2.406584e-02 < Transition dipole moment: 0 -> 25 -2.631043e-03 1.489079e-02 -1.733266e-02 2.300172e-02 -6.687445e-03 3.784863e-02 -4.405523e-02 5.846455e-02 < Transition dipole moment: 0 -> 26 -1.126921e-03 -1.840420e-03 1.095856e-02 1.116903e-02 -2.864348e-03 -4.677881e-03 2.785389e-02 2.838884e-02 < Transition dipole moment: 0 -> 27 5.968013e-03 8.010661e-03 -4.444642e-03 1.093356e-02 1.516918e-02 2.036107e-02 -1.129716e-02 2.779034e-02 < Transition dipole moment: 0 -> 28 2.808319e-01 -2.425276e-01 -3.630171e-02 3.728324e-01 7.138037e-01 -6.164438e-01 -9.226977e-02 9.476457e-01 < Transition dipole moment: 0 -> 29 1.950166e-02 -1.269593e-02 3.578731e-02 4.268762e-02 4.956829e-02 -3.226983e-02 9.096228e-02 1.085011e-01 < Transition dipole moment: 0 -> 30 -1.409800e-03 1.685658e-02 -4.273780e-01 4.277126e-01 -3.583354e-03 4.284517e-02 -1.086287e+00 1.087137e+00 < Transition dipole moment: 0 -> 31 -1.729818e-01 -2.439997e-01 -2.899172e-02 3.004980e-01 -4.396759e-01 -6.201854e-01 -7.368961e-02 7.637899e-01 < Transition dipole moment: 0 -> 32 -5.047656e-03 3.107946e-02 8.308221e-02 8.884855e-02 -1.282986e-02 7.899612e-02 2.111739e-01 2.258305e-01 < Transition dipole moment: 0 -> 33 -1.296065e-02 -4.580800e-02 2.501642e-01 2.546536e-01 -3.294268e-02 -1.164323e-01 6.358541e-01 6.472651e-01 < Transition dipole moment: 0 -> 34 1.006160e-02 2.497045e-02 4.982753e-01 4.990021e-01 2.557404e-02 6.346858e-02 1.266490e+00 1.268337e+00 < Transition dipole moment: 0 -> 35 3.174155e-02 5.963399e-01 -8.384091e-03 5.972430e-01 8.067899e-02 1.515745e+00 -2.131024e-02 1.518040e+00 < Transition dipole moment: 0 -> 36 3.822274e-03 -1.521681e-03 -3.664966e-03 5.509743e-03 9.715254e-03 -3.867728e-03 -9.315417e-03 1.400437e-02 < Transition dipole moment: 0 -> 37 6.757494e-03 1.209955e-03 -1.531207e-03 7.033656e-03 1.717584e-02 3.075401e-03 -3.891941e-03 1.787777e-02 < Transition dipole moment: 0 -> 38 -1.340737e-03 5.242873e-03 3.600175e-03 6.499735e-03 -3.407814e-03 1.332606e-02 9.150735e-03 1.652068e-02 < Transition dipole moment: 0 -> 39 -5.562954e-03 5.139471e-03 1.094995e-01 1.097611e-01 -1.413962e-02 1.306323e-02 2.783199e-01 2.789849e-01 < Transition dipole moment: 0 -> 40 1.723193e-02 -9.195695e-02 2.772733e-03 9.359865e-02 4.379920e-02 -2.337313e-01 7.047587e-03 2.379041e-01 < Transition dipole moment: 0 -> 41 -1.134068e-01 2.071375e-03 -4.754686e-04 1.134267e-01 -2.882515e-01 5.264911e-03 -1.208521e-03 2.883021e-01 < Transition dipole moment: 0 -> 42 6.425130e-01 -1.431233e-02 -2.199972e-03 6.426762e-01 1.633106e+00 -3.637832e-02 -5.591773e-03 1.633520e+00 < Transition dipole moment: 0 -> 43 4.552986e-01 7.378789e-03 4.591023e-03 4.553815e-01 1.157254e+00 1.875502e-02 1.166922e-02 1.157465e+00 < Transition dipole moment: 0 -> 44 -1.891843e-02 2.693964e-03 1.152171e-01 1.167910e-01 -4.808586e-02 6.847374e-03 2.928526e-01 2.968532e-01 < Transition dipole moment: 0 -> 45 -6.041973e-02 1.177252e-01 -5.404825e-03 1.324348e-01 -1.535717e-01 2.992278e-01 -1.373770e-02 3.366159e-01 < Transition dipole moment: 0 -> 46 4.070836e-03 3.936023e-04 -9.592921e-04 4.200817e-03 1.034703e-02 1.000437e-03 -2.438278e-03 1.067742e-02 < Transition dipole moment: 0 -> 47 -1.192601e-02 -2.635007e-04 1.776155e-04 1.193024e-02 -3.031289e-02 -6.697522e-04 4.514536e-04 3.032365e-02 < Transition dipole moment: 0 -> 48 7.676737e-01 -3.526627e-03 2.422755e-03 7.676856e-01 1.951232e+00 -8.963793e-03 6.158030e-03 1.951263e+00 < Transition dipole moment: 0 -> 49 7.232074e-03 6.059602e-03 2.367865e-03 9.727716e-03 1.838210e-02 1.540197e-02 6.018514e-03 2.472539e-02 < < < ********** DONE: MNDO-CIS ********** < < > Error in mndo::Mndo::DoSCF: SCF did not met convergence criterion. maxIterationsSCF=50 > > key value pairs: > backtrace: > ../src/molds(+0x2a18f) [0x55d4886c818f] > ../src/molds(+0x2a302) [0x55d4886c8302] > ../src/molds(+0x1edc5) [0x55d4886bcdc5] > ../src/molds(+0xf2e3f) [0x55d488790e3f] > ../src/molds(+0xf3628) [0x55d488791628] > ../src/molds(+0x29292) [0x55d4886c7292] > /lib/x86_64-linux-gnu/libc.so.6(__libc_start_main+0xea) [0x7f050c2c6d0a] > ../src/molds(+0x2939a) [0x55d4886c739a] < >>>>> The MolDS finished normally! <<<<< > >>>>> The MolDS finished abnormally.............. <<<<< MPI processes: 1 MKL_NUM_THREADS:2 OMP_NUM_THREADS:2 command: ../src/molds < c2h6_mndo_directCIS_singlet.in > temp.dat command: diff c2h6_mndo_directCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < < < < MNDO-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.315630e+00 -3.580040e+01 < Energy of MO: 1 occ -9.012459e-01 -2.452434e+01 < Energy of MO: 2 occ -5.665117e-01 -1.541569e+01 < Energy of MO: 3 occ -5.600988e-01 -1.524119e+01 < Energy of MO: 4 occ -4.863008e-01 -1.323303e+01 < Energy of MO: 5 occ -4.692403e-01 -1.276878e+01 < Energy of MO: 6 occ -4.631586e-01 -1.260329e+01 < Energy of MO: 7 unocc 1.376577e-01 3.745888e+00 < Energy of MO: 8 unocc 1.425368e-01 3.878655e+00 < Energy of MO: 9 unocc 1.581580e-01 4.303733e+00 < Energy of MO: 10 unocc 1.722615e-01 4.687511e+00 < Energy of MO: 11 unocc 1.780244e-01 4.844330e+00 < Energy of MO: 12 unocc 2.129567e-01 5.794894e+00 < Energy of MO: 13 unocc 2.198782e-01 5.983239e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.255203e+01 -3.415609e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.207380e+01 6.006635e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -1.995847e-02 -3.192655e-02 -1.222776e-02 3.958742e-02 -5.072938e-02 -8.114922e-02 -3.107987e-02 1.006212e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 7.728444e-03 -2.059097e-02 1.916641e-03 2.207692e-02 1.964375e-02 -5.233704e-02 4.871616e-03 5.611395e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -2.768691e-02 -1.133558e-02 -1.414440e-02 3.309267e-02 -7.037313e-02 -2.881219e-02 -3.595149e-02 8.411319e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 1.051891e-02 < Mulliken charge(SCF): 0 1 C 4.000000e+00 1.158409e-02 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.415141e-04 < Mulliken charge(SCF): 0 3 H 1.000000e+00 -7.292748e-03 < Mulliken charge(SCF): 0 4 H 1.000000e+00 -5.764821e-03 < Mulliken charge(SCF): 0 5 H 1.000000e+00 -5.526590e-03 < Mulliken charge(SCF): 0 6 H 1.000000e+00 -5.926177e-03 < Mulliken charge(SCF): 0 7 H 1.000000e+00 1.465817e-03 < < | [a.u.] | [Kcal/mol] | < Heats of formation: -2.736798e-02 -1.717367e+01 < < ********** DONE: MNDO-SCF ********** < < < ********** START: MNDO-CIS ********** < ----------- START: Calculation of the CIS matrix ----------- < ----------- DONE: Calculation of the CIS matrix ----------- < < ====== START: Direct-CIS ===== < < ====== DONE: Direct-CIS ===== < < < | i-th | e[a.u.] | e[eV] | dominant eigenvector coefficients (occ. -> vir.) | < Excitation energies: 1 3.011267e-01 8.194141e+00 6.653826e-01 (6 -> 7) < Excitation energies: 2 3.326270e-01 9.051315e+00 5.822900e-01 (5 -> 7) < Excitation energies: 3 3.369532e-01 9.169038e+00 3.906342e-01 (6 -> 10) < Excitation energies: 4 3.393677e-01 9.234738e+00 4.965736e-01 (6 -> 8) < Excitation energies: 5 3.395975e-01 9.240993e+00 3.882422e-01 (6 -> 9) < Excitation energies: 6 3.412425e-01 9.285754e+00 -5.484816e-01 (6 -> 10) < Excitation energies: 7 3.418933e-01 9.303464e+00 5.579557e-01 (5 -> 9) < Excitation energies: 8 3.423549e-01 9.316026e+00 5.991176e-01 (5 -> 7) < Excitation energies: 9 3.479466e-01 9.468185e+00 5.711426e-01 (4 -> 9) < Excitation energies: 10 3.516116e-01 9.567916e+00 -6.599955e-01 (5 -> 11) < Excitation energies: 11 3.553193e-01 9.668806e+00 7.318305e-01 (4 -> 7) < Excitation energies: 12 3.586735e-01 9.760082e+00 -4.618421e-01 (5 -> 9) < Excitation energies: 13 3.591264e-01 9.772405e+00 5.257466e-01 (6 -> 11) < Excitation energies: 14 3.736993e-01 1.016896e+01 8.979543e-01 (4 -> 10) < Excitation energies: 15 3.740045e-01 1.017726e+01 7.641536e-01 (4 -> 11) < Excitation energies: 16 3.934360e-01 1.070602e+01 6.728356e-01 (6 -> 12) < Excitation energies: 17 3.947604e-01 1.074206e+01 6.318132e-01 (5 -> 12) < Excitation energies: 18 4.020398e-01 1.094015e+01 8.509302e-01 (6 -> 13) < Excitation energies: 19 4.068884e-01 1.107209e+01 8.008212e-01 (5 -> 13) < Excitation energies: 20 4.129235e-01 1.123631e+01 -7.989012e-01 (4 -> 13) < Excitation energies: 21 4.332781e-01 1.179019e+01 8.812789e-01 (4 -> 12) < Excitation energies: 22 4.490127e-01 1.221835e+01 6.679468e-01 (3 -> 9) < Excitation energies: 23 4.536810e-01 1.234539e+01 6.165123e-01 (2 -> 9) < Excitation energies: 24 4.593846e-01 1.250059e+01 8.477829e-01 (3 -> 7) < Excitation energies: 25 4.626100e-01 1.258836e+01 7.263365e-01 (3 -> 8) < Excitation energies: 26 4.651862e-01 1.265846e+01 7.653383e-01 (2 -> 7) < Excitation energies: 27 4.721316e-01 1.284746e+01 8.039394e-01 (2 -> 8) < Excitation energies: 28 4.817796e-01 1.311000e+01 9.093485e-01 (3 -> 10) < Excitation energies: 29 4.852509e-01 1.320445e+01 7.022122e-01 (3 -> 11) < Excitation energies: 30 4.908436e-01 1.335664e+01 7.016672e-01 (2 -> 10) < Excitation energies: 31 4.943882e-01 1.345310e+01 9.212115e-01 (2 -> 11) < Excitation energies: 32 5.278149e-01 1.436269e+01 8.144999e-01 (3 -> 13) < Excitation energies: 33 5.344688e-01 1.454375e+01 7.119911e-01 (2 -> 13) < Excitation energies: 34 5.358615e-01 1.458165e+01 8.298374e-01 (3 -> 12) < Excitation energies: 35 5.418551e-01 1.474475e+01 8.993310e-01 (2 -> 12) < Excitation energies: 36 7.737954e-01 2.105621e+01 9.867442e-01 (1 -> 7) < Excitation energies: 37 7.773760e-01 2.115365e+01 9.811282e-01 (1 -> 8) < Excitation energies: 38 7.959520e-01 2.165913e+01 9.737620e-01 (1 -> 9) < Excitation energies: 39 8.069113e-01 2.195735e+01 9.853436e-01 (1 -> 10) < Excitation energies: 40 8.111176e-01 2.207181e+01 9.827356e-01 (1 -> 11) < Excitation energies: 41 8.524795e-01 2.319733e+01 9.441049e-01 (1 -> 13) < Excitation energies: 42 8.579763e-01 2.334691e+01 9.494105e-01 (1 -> 12) < Excitation energies: 43 1.156902e+00 3.148117e+01 8.521422e-01 (0 -> 9) < Excitation energies: 44 1.182231e+00 3.217039e+01 9.879524e-01 (0 -> 7) < Excitation energies: 45 1.187374e+00 3.231035e+01 9.450683e-01 (0 -> 8) < Excitation energies: 46 1.209078e+00 3.290095e+01 9.933182e-01 (0 -> 10) < Excitation energies: 47 1.214460e+00 3.304739e+01 9.923907e-01 (0 -> 11) < Excitation energies: 48 1.251950e+00 3.406758e+01 8.966761e-01 (0 -> 13) < Excitation energies: 49 1.264508e+00 3.440929e+01 9.869124e-01 (0 -> 12) < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total dipole moment: 0 -1.995847e-02 -3.192655e-02 -1.222776e-02 3.958742e-02 -5.072938e-02 -8.114922e-02 -3.107987e-02 1.006212e-01 < Total dipole moment: 1 -6.026322e-03 -2.770573e-02 -7.716075e-03 2.938472e-02 -1.531739e-02 -7.042096e-02 -1.961231e-02 7.468853e-02 < Total dipole moment: 2 3.322221e-03 -2.399805e-02 -5.333043e-03 2.480695e-02 8.444245e-03 -6.099696e-02 -1.355525e-02 6.305299e-02 < Total dipole moment: 3 3.653621e-02 -1.860629e-02 2.103777e-03 4.105502e-02 9.286581e-02 -4.729249e-02 5.347268e-03 1.043515e-01 < Total dipole moment: 4 3.620669e-02 -2.106372e-02 2.930467e-04 4.188902e-02 9.202823e-02 -5.353864e-02 7.448506e-04 1.064713e-01 < Total dipole moment: 5 1.512764e-02 -2.217395e-02 -2.333096e-03 2.694388e-02 3.845063e-02 -5.636056e-02 -5.930140e-03 6.848453e-02 < Total dipole moment: 6 2.676559e-02 -1.917314e-02 -1.517795e-03 3.295922e-02 6.803136e-02 -4.873328e-02 -3.857852e-03 8.377399e-02 < Total dipole moment: 7 -8.192142e-03 -2.960778e-02 -7.725987e-03 3.167684e-02 -2.082235e-02 -7.525548e-02 -1.963751e-02 8.051452e-02 < Total dipole moment: 8 -3.691392e-02 -2.817138e-02 -1.265158e-02 4.812823e-02 -9.382585e-02 -7.160453e-02 -3.215711e-02 1.223298e-01 < Total dipole moment: 9 3.409517e-03 -3.392240e-02 -1.432582e-02 3.698085e-02 8.666130e-03 -8.622215e-02 -3.641261e-02 9.399596e-02 < Total dipole moment: 10 -4.597381e-02 -3.424075e-02 -8.768531e-03 5.799058e-02 -1.168538e-01 -8.703133e-02 -2.228739e-02 1.473974e-01 < Total dipole moment: 11 -1.802043e-02 -3.009482e-02 -1.318016e-02 3.747200e-02 -4.580338e-02 -7.649341e-02 -3.350063e-02 9.524434e-02 < Total dipole moment: 12 -4.887768e-03 -2.922452e-02 -7.294540e-03 3.051513e-02 -1.242347e-02 -7.428134e-02 -1.854087e-02 7.756174e-02 < Total dipole moment: 13 1.165314e-02 -2.674171e-02 -3.667489e-03 2.940009e-02 2.961933e-02 -6.797066e-02 -9.321828e-03 7.472758e-02 < Total dipole moment: 14 2.085400e-02 -2.663268e-02 -2.047896e-02 3.954209e-02 5.300558e-02 -6.769354e-02 -5.205234e-02 1.005060e-01 < Total dipole moment: 15 -1.991653e-02 -4.418243e-02 -8.452374e-03 4.919550e-02 -5.062278e-02 -1.123005e-01 -2.148380e-02 1.250425e-01 < Total dipole moment: 16 -1.910499e-02 -1.611953e-02 8.075904e-03 2.626900e-02 -4.856005e-02 -4.097177e-02 2.052691e-02 6.676914e-02 < Total dipole moment: 17 -4.645460e-02 -1.652726e-02 -6.985405e-03 4.979936e-02 -1.180758e-01 -4.200812e-02 -1.775513e-02 1.265774e-01 < Total dipole moment: 18 1.238301e-01 1.016073e-03 1.504038e-02 1.247443e-01 3.147449e-01 2.582601e-03 3.822883e-02 3.170685e-01 < Total dipole moment: 19 3.100935e-02 -1.469296e-02 -3.429399e-03 3.448512e-02 7.881793e-02 -3.734579e-02 -8.716665e-03 8.765246e-02 < Total dipole moment: 20 3.630239e-02 -2.367175e-02 -1.139943e-02 4.481252e-02 9.227148e-02 -6.016760e-02 -2.897446e-02 1.139021e-01 < Total dipole moment: 21 -9.723791e-02 -1.525704e-02 -9.059092e-03 9.884359e-02 -2.471542e-01 -3.877953e-02 -2.302592e-02 2.512354e-01 < Total dipole moment: 22 -7.082318e-02 -4.929485e-02 -6.069525e-03 8.650286e-02 -1.800146e-01 -1.252950e-01 -1.542720e-02 2.198684e-01 < Total dipole moment: 23 -6.235185e-03 -2.331833e-02 -2.129606e-02 3.218919e-02 -1.584826e-02 -5.926930e-02 -5.412919e-02 8.181679e-02 < Total dipole moment: 24 -1.330821e-01 -5.969129e-02 -2.496002e-02 1.479760e-01 -3.382609e-01 -1.517202e-01 -6.344205e-02 3.761175e-01 < Total dipole moment: 25 -7.651195e-02 -5.863066e-02 -1.705466e-02 9.789022e-02 -1.944740e-01 -1.490243e-01 -4.334862e-02 2.488122e-01 < Total dipole moment: 26 -7.299839e-02 -4.005414e-02 -3.275613e-02 8.947661e-02 -1.855434e-01 -1.018075e-01 -8.325779e-02 2.274269e-01 < Total dipole moment: 27 -1.279659e-02 -3.250343e-02 -2.585636e-02 4.346007e-02 -3.252571e-02 -8.261551e-02 -6.572034e-02 1.104645e-01 < Total dipole moment: 28 -5.917547e-02 -5.124542e-02 -1.780036e-02 8.027877e-02 -1.504091e-01 -1.302529e-01 -4.524402e-02 2.040483e-01 < Total dipole moment: 29 -5.032181e-02 -5.031005e-02 -1.868151e-02 7.356891e-02 -1.279053e-01 -1.278754e-01 -4.748368e-02 1.869936e-01 < Total dipole moment: 30 -3.031366e-02 -4.281142e-02 -1.994426e-02 5.612049e-02 -7.704965e-02 -1.088158e-01 -5.069325e-02 1.426441e-01 < Total dipole moment: 31 -2.404674e-02 -4.167180e-02 -2.078058e-02 5.240817e-02 -6.112073e-02 -1.059192e-01 -5.281897e-02 1.332083e-01 < Total dipole moment: 32 -3.993297e-02 -4.285911e-02 -3.203376e-03 5.866692e-02 -1.014995e-01 -1.089370e-01 -8.142171e-03 1.491165e-01 < Total dipole moment: 33 -1.460512e-02 -1.513680e-02 -1.602829e-02 2.644500e-02 -3.712251e-02 -3.847391e-02 -4.073986e-02 6.721651e-02 < Total dipole moment: 34 -1.316545e-01 -3.482224e-02 -7.636538e-03 1.363958e-01 -3.346324e-01 -8.850932e-02 -1.941015e-02 3.466836e-01 < Total dipole moment: 35 -7.925353e-02 -4.845465e-03 -1.982648e-02 8.183942e-02 -2.014424e-01 -1.231594e-02 -5.039390e-02 2.080151e-01 < Total dipole moment: 36 -7.244637e-02 -5.805915e-02 -3.669878e-02 9.983057e-02 -1.841403e-01 -1.475717e-01 -9.327902e-02 2.537440e-01 < Total dipole moment: 37 1.048624e-02 -5.819467e-02 -2.177050e-02 6.301218e-02 2.665336e-02 -1.479161e-01 -5.533509e-02 1.601610e-01 < Total dipole moment: 38 1.996066e-02 -4.728268e-02 -1.511507e-02 5.350276e-02 5.073494e-02 -1.201806e-01 -3.841868e-02 1.359905e-01 < Total dipole moment: 39 5.902616e-02 -3.515478e-02 -2.310073e-02 7.248165e-02 1.500296e-01 -8.935454e-02 -5.871622e-02 1.842300e-01 < Total dipole moment: 40 -5.569865e-03 -6.523708e-02 -1.138547e-02 6.645697e-02 -1.415719e-02 -1.658161e-01 -2.893900e-02 1.689168e-01 < Total dipole moment: 41 7.824153e-02 -3.127040e-02 -1.166124e-02 8.506209e-02 1.988702e-01 -7.948144e-02 -2.963993e-02 2.162063e-01 < Total dipole moment: 42 -7.260845e-02 -2.727878e-02 -1.239708e-02 7.854811e-02 -1.845523e-01 -6.933575e-02 -3.151024e-02 1.996494e-01 < Total dipole moment: 43 -2.653771e-02 -5.921205e-02 -2.229692e-02 6.861101e-02 -6.745214e-02 -1.505021e-01 -5.667314e-02 1.743918e-01 < Total dipole moment: 44 -1.288704e-01 -7.185995e-02 -4.392073e-02 1.539496e-01 -3.275560e-01 -1.826498e-01 -1.116354e-01 3.913009e-01 < Total dipole moment: 45 -4.426402e-02 -7.094501e-02 -2.840219e-02 8.831298e-02 -1.125080e-01 -1.803243e-01 -7.219119e-02 2.244693e-01 < Total dipole moment: 46 4.572724e-03 -4.854419e-02 -3.024851e-02 5.737962e-02 1.162271e-02 -1.233871e-01 -7.688407e-02 1.458445e-01 < Total dipole moment: 47 -6.142957e-02 -7.920072e-02 -1.832626e-02 1.018931e-01 -1.561384e-01 -2.013082e-01 -4.658073e-02 2.589864e-01 < Total dipole moment: 48 2.163605e-02 -4.750911e-02 -1.927178e-02 5.564742e-02 5.499336e-02 -1.207561e-01 -4.898398e-02 1.414417e-01 < Total dipole moment: 49 -1.404085e-01 -4.015166e-02 -1.945947e-02 1.473274e-01 -3.568828e-01 -1.020554e-01 -4.946104e-02 3.744690e-01 < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic dipole moment: 0 7.728444e-03 -2.059097e-02 1.916641e-03 2.207692e-02 1.964375e-02 -5.233704e-02 4.871616e-03 5.611395e-02 < Electronic dipole moment: 1 2.166059e-02 -1.637015e-02 6.428326e-03 2.790137e-02 5.505574e-02 -4.160878e-02 1.633918e-02 7.091822e-02 < Electronic dipole moment: 2 3.100913e-02 -1.266246e-02 8.811358e-03 3.463444e-02 7.881737e-02 -3.218478e-02 2.239624e-02 8.803198e-02 < Electronic dipole moment: 3 6.422313e-02 -7.270710e-03 1.624818e-02 6.664440e-02 1.632389e-01 -1.848030e-02 4.129876e-02 1.693932e-01 < Electronic dipole moment: 4 6.389360e-02 -9.728132e-03 1.443745e-02 6.622287e-02 1.624014e-01 -2.472645e-02 3.669634e-02 1.683218e-01 < Electronic dipole moment: 5 4.281455e-02 -1.083836e-02 1.181130e-02 4.571720e-02 1.088238e-01 -2.754838e-02 3.002135e-02 1.162016e-01 < Electronic dipole moment: 6 5.445250e-02 -7.837560e-03 1.262661e-02 5.644407e-02 1.384045e-01 -1.992109e-02 3.209364e-02 1.434666e-01 < Electronic dipole moment: 7 1.949477e-02 -1.827219e-02 6.418414e-03 2.747936e-02 4.955077e-02 -4.644329e-02 1.631398e-02 6.984558e-02 < Electronic dipole moment: 8 -9.227008e-03 -1.683580e-02 1.492825e-03 1.925644e-02 -2.345272e-02 -4.279234e-02 3.794383e-03 4.894499e-02 < Electronic dipole moment: 9 3.109643e-02 -2.258681e-02 -1.814193e-04 3.843416e-02 7.903926e-02 -5.740997e-02 -4.611221e-04 9.768992e-02 < Electronic dipole moment: 10 -1.828690e-02 -2.290517e-02 5.375870e-03 2.979861e-02 -4.648067e-02 -5.821914e-02 1.366410e-02 7.574054e-02 < Electronic dipole moment: 11 9.666482e-03 -1.875923e-02 9.642425e-04 2.112533e-02 2.456975e-02 -4.768123e-02 2.450860e-03 5.369524e-02 < Electronic dipole moment: 12 2.279914e-02 -1.788894e-02 6.849861e-03 2.977811e-02 5.794966e-02 -4.546915e-02 1.741061e-02 7.568842e-02 < Electronic dipole moment: 13 3.934005e-02 -1.540612e-02 1.047691e-02 4.352877e-02 9.999246e-02 -3.915847e-02 2.662966e-02 1.106391e-01 < Electronic dipole moment: 14 4.854091e-02 -1.529710e-02 -6.334560e-03 5.128692e-02 1.233787e-01 -3.888136e-02 -1.610085e-02 1.303584e-01 < Electronic dipole moment: 15 7.770382e-03 -3.284684e-02 5.692027e-03 3.423000e-02 1.975035e-02 -8.348836e-02 1.446769e-02 8.700401e-02 < Electronic dipole moment: 16 8.581922e-03 -4.783947e-03 2.222031e-02 2.429563e-02 2.181307e-02 -1.215958e-02 5.647839e-02 6.175334e-02 < Electronic dipole moment: 17 -1.876769e-02 -5.191681e-03 7.158996e-03 2.074683e-02 -4.770272e-02 -1.319594e-02 1.819636e-02 5.273319e-02 < Electronic dipole moment: 18 1.515171e-01 1.235166e-02 2.918478e-02 1.547958e-01 3.851180e-01 3.139479e-02 7.418032e-02 3.934517e-01 < Electronic dipole moment: 19 5.869627e-02 -3.357377e-03 1.071500e-02 5.976065e-02 1.491911e-01 -8.533603e-03 2.723482e-02 1.518964e-01 < Electronic dipole moment: 20 6.398930e-02 -1.233617e-02 2.744975e-03 6.522535e-02 1.626446e-01 -3.135541e-02 6.977031e-03 1.657863e-01 < Electronic dipole moment: 21 -6.955100e-02 -3.921452e-03 5.085309e-03 6.984683e-02 -1.767810e-01 -9.967339e-03 1.292557e-02 1.775330e-01 < Electronic dipole moment: 22 -4.313627e-02 -3.795927e-02 8.074876e-03 5.802454e-02 -1.096415e-01 -9.648285e-02 2.052429e-02 1.474837e-01 < Electronic dipole moment: 23 2.145173e-02 -1.198275e-02 -7.151657e-03 2.559119e-02 5.452486e-02 -3.045712e-02 -1.817770e-02 6.504633e-02 < Electronic dipole moment: 24 -1.053952e-01 -4.835571e-02 -1.081562e-02 1.164620e-01 -2.678878e-01 -1.229080e-01 -2.749056e-02 2.960169e-01 < Electronic dipole moment: 25 -4.882504e-02 -4.729508e-02 -2.910255e-03 6.803807e-02 -1.241009e-01 -1.202121e-01 -7.397132e-03 1.729355e-01 < Electronic dipole moment: 26 -4.531148e-02 -2.871856e-02 -1.861173e-02 5.678276e-02 -1.151703e-01 -7.299531e-02 -4.730630e-02 1.443274e-01 < Electronic dipole moment: 27 1.489032e-02 -2.116785e-02 -1.171196e-02 2.840721e-02 3.784742e-02 -5.380332e-02 -2.976885e-02 7.220394e-02 < Electronic dipole moment: 28 -3.148855e-02 -3.990983e-02 -3.655963e-03 5.096754e-02 -8.003593e-02 -1.014407e-01 -9.292533e-03 1.295466e-01 < Electronic dipole moment: 29 -2.263490e-02 -3.897447e-02 -4.537111e-03 4.529827e-02 -5.753219e-02 -9.906324e-02 -1.153219e-02 1.151367e-01 < Electronic dipole moment: 30 -2.626746e-03 -3.147584e-02 -5.799855e-03 3.211334e-02 -6.676523e-03 -8.000362e-02 -1.474176e-02 8.162398e-02 < Electronic dipole moment: 31 3.640173e-03 -3.033621e-02 -6.636175e-03 3.126620e-02 9.252398e-03 -7.710698e-02 -1.686748e-02 7.947078e-02 < Electronic dipole moment: 32 -1.224606e-02 -3.152353e-02 1.094103e-02 3.554441e-02 -3.112638e-02 -8.012484e-02 2.780932e-02 9.034489e-02 < Electronic dipole moment: 33 1.308180e-02 -3.801214e-03 -1.883891e-03 1.375251e-02 3.325062e-02 -9.661723e-03 -4.788374e-03 3.495541e-02 < Electronic dipole moment: 34 -1.039676e-01 -2.348666e-02 6.507863e-03 1.067859e-01 -2.642593e-01 -5.969714e-02 1.654134e-02 2.714228e-01 < Electronic dipole moment: 35 -5.156662e-02 6.490119e-03 -5.682081e-03 5.228311e-02 -1.310693e-01 1.649624e-02 -1.444241e-02 1.328904e-01 < Electronic dipole moment: 36 -4.475946e-02 -4.672356e-02 -2.255438e-02 6.852153e-02 -1.137672e-01 -1.187595e-01 -5.732754e-02 1.741644e-01 < Electronic dipole moment: 37 3.817315e-02 -4.685908e-02 -7.626096e-03 6.091896e-02 9.702649e-02 -1.191039e-01 -1.938361e-02 1.548406e-01 < Electronic dipole moment: 38 4.764757e-02 -3.594710e-02 -9.706673e-04 5.969445e-02 1.211081e-01 -9.136843e-02 -2.467191e-03 1.517282e-01 < Electronic dipole moment: 39 8.671307e-02 -2.381919e-02 -8.956332e-03 9.036995e-02 2.204027e-01 -6.054236e-02 -2.276473e-02 2.296975e-01 < Electronic dipole moment: 40 2.211705e-02 -5.390149e-02 2.758926e-03 5.832792e-02 5.621594e-02 -1.370040e-01 7.012492e-03 1.482548e-01 < Electronic dipole moment: 41 1.059284e-01 -1.993482e-02 2.483158e-03 1.078165e-01 2.692433e-01 -5.066926e-02 6.311560e-03 2.740423e-01 < Electronic dipole moment: 42 -4.492154e-02 -1.594319e-02 1.747321e-03 4.769888e-02 -1.141792e-01 -4.052357e-02 4.441247e-03 1.212385e-01 < Electronic dipole moment: 43 1.149204e-03 -4.787647e-02 -8.152523e-03 4.857922e-02 2.920985e-03 -1.216899e-01 -2.072165e-02 1.234761e-01 < Electronic dipole moment: 44 -1.011835e-01 -6.052437e-02 -2.977633e-02 1.216057e-01 -2.571829e-01 -1.538376e-01 -7.568390e-02 3.090908e-01 < Electronic dipole moment: 45 -1.657711e-02 -5.960942e-02 -1.425779e-02 6.349306e-02 -4.213482e-02 -1.515121e-01 -3.623970e-02 1.613833e-01 < Electronic dipole moment: 46 3.225964e-02 -3.720861e-02 -1.610411e-02 5.181223e-02 8.199584e-02 -9.457487e-02 -4.093258e-02 1.316936e-01 < Electronic dipole moment: 47 -3.374265e-02 -6.786513e-02 -4.181863e-03 7.590607e-02 -8.576529e-02 -1.724960e-01 -1.062924e-02 1.929340e-01 < Electronic dipole moment: 48 4.932296e-02 -3.617353e-02 -5.127374e-03 6.138052e-02 1.253665e-01 -9.194396e-02 -1.303249e-02 1.560138e-01 < Electronic dipole moment: 49 -1.127216e-01 -2.881608e-02 -5.315066e-03 1.164679e-01 -2.865097e-01 -7.324318e-02 -1.350955e-02 2.960319e-01 < < | from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Transition dipole moment: 0 -> 1 -2.360387e-01 -2.256699e-01 -4.342440e-02 3.294342e-01 -5.999508e-01 -5.735959e-01 -1.103738e-01 8.373384e-01 < Transition dipole moment: 0 -> 2 -4.875575e-02 -3.176503e-02 -5.235533e-02 7.827656e-02 -1.239248e-01 -8.073866e-02 -1.330740e-01 1.989592e-01 < Transition dipole moment: 0 -> 3 2.744887e-01 2.689792e-01 7.443261e-01 8.376844e-01 6.976807e-01 6.836770e-01 1.891889e+00 2.129182e+00 < Transition dipole moment: 0 -> 4 3.996167e-01 5.793968e-01 -5.636635e-01 9.017266e-01 1.015725e+00 1.472680e+00 -1.432690e+00 2.291961e+00 < Transition dipole moment: 0 -> 5 4.877005e-01 4.122252e-01 1.006981e-01 6.464684e-01 1.239611e+00 1.047772e+00 2.559490e-01 1.643159e+00 < Transition dipole moment: 0 -> 6 3.355234e-01 3.723608e-01 -2.518488e-01 5.609423e-01 8.528156e-01 9.464469e-01 -6.401358e-01 1.425773e+00 < Transition dipole moment: 0 -> 7 6.632080e-02 -3.983251e-01 -6.828335e-01 7.932988e-01 1.685707e-01 -1.012442e+00 -1.735590e+00 2.016365e+00 < Transition dipole moment: 0 -> 8 -1.583529e-01 1.902825e-02 -1.090962e+00 1.102559e+00 -4.024930e-01 4.836501e-02 -2.772951e+00 2.802427e+00 < Transition dipole moment: 0 -> 9 1.401469e+00 -5.990980e-01 -9.663070e-02 1.527211e+00 3.562181e+00 -1.522755e+00 -2.456108e-01 3.881783e+00 < Transition dipole moment: 0 -> 10 5.665600e-02 -5.238240e-03 -9.074267e-02 1.071054e-01 1.440052e-01 -1.331428e-02 -2.306449e-01 2.722349e-01 < Transition dipole moment: 0 -> 11 -1.214588e-01 1.677669e-01 -5.925346e-01 6.276904e-01 -3.087174e-01 4.264210e-01 -1.506073e+00 1.595430e+00 < Transition dipole moment: 0 -> 12 1.794251e-01 1.052361e+00 -5.155568e-03 1.067559e+00 4.560532e-01 2.674835e+00 -1.310415e-02 2.713466e+00 < Transition dipole moment: 0 -> 13 -1.125155e-01 -7.193078e-01 3.494532e-02 7.288927e-01 -2.859860e-01 -1.828298e+00 8.882217e-02 1.852661e+00 < Transition dipole moment: 0 -> 14 5.853659e-03 -2.196325e-02 7.292479e-04 2.274162e-02 1.487852e-02 -5.582502e-02 1.853564e-03 5.780346e-02 < Transition dipole moment: 0 -> 15 -4.714417e-03 -2.031786e-02 1.904090e-02 2.824177e-02 -1.198286e-02 -5.164287e-02 4.839716e-02 7.178342e-02 < Transition dipole moment: 0 -> 16 -3.144012e-03 2.595708e-02 3.117561e-03 2.633200e-02 -7.991283e-03 6.597634e-02 7.924051e-03 6.692928e-02 < Transition dipole moment: 0 -> 17 5.716681e-03 -3.902989e-02 1.927063e-02 4.390183e-02 1.453036e-02 -9.920411e-02 4.898107e-02 1.115873e-01 < Transition dipole moment: 0 -> 18 1.217759e-02 4.431777e-02 5.355387e-01 5.375073e-01 3.095236e-02 1.126446e-01 1.361204e+00 1.366208e+00 < Transition dipole moment: 0 -> 19 1.834014e-01 3.809597e-01 -6.849096e-02 4.283193e-01 4.661599e-01 9.683032e-01 -1.740867e-01 1.088679e+00 < Transition dipole moment: 0 -> 20 -4.301625e-01 3.593323e-01 3.918252e-02 5.618672e-01 -1.093364e+00 9.133318e-01 9.959205e-02 1.428124e+00 < Transition dipole moment: 0 -> 21 1.154782e-02 -1.003148e-02 -3.862933e-03 1.577673e-02 2.935165e-02 -2.549748e-02 -9.818599e-03 4.010044e-02 < Transition dipole moment: 0 -> 22 -7.588915e-03 4.051621e-03 5.564166e-03 1.024535e-02 -1.928910e-02 1.029820e-02 1.414270e-02 2.604109e-02 < Transition dipole moment: 0 -> 23 -1.116728e-02 8.656840e-03 9.517955e-05 1.413004e-02 -2.838440e-02 2.200350e-02 2.419223e-04 3.591499e-02 < Transition dipole moment: 0 -> 24 -5.015880e-03 -3.864287e-04 8.021159e-03 9.468229e-03 -1.274910e-02 -9.822039e-04 2.038776e-02 2.406584e-02 < Transition dipole moment: 0 -> 25 -2.631043e-03 1.489079e-02 -1.733266e-02 2.300172e-02 -6.687445e-03 3.784863e-02 -4.405523e-02 5.846455e-02 < Transition dipole moment: 0 -> 26 -1.126921e-03 -1.840420e-03 1.095856e-02 1.116903e-02 -2.864348e-03 -4.677881e-03 2.785389e-02 2.838884e-02 < Transition dipole moment: 0 -> 27 5.968013e-03 8.010661e-03 -4.444642e-03 1.093356e-02 1.516918e-02 2.036107e-02 -1.129716e-02 2.779034e-02 < Transition dipole moment: 0 -> 28 2.808319e-01 -2.425276e-01 -3.630171e-02 3.728324e-01 7.138037e-01 -6.164438e-01 -9.226977e-02 9.476457e-01 < Transition dipole moment: 0 -> 29 1.950166e-02 -1.269593e-02 3.578731e-02 4.268762e-02 4.956829e-02 -3.226983e-02 9.096228e-02 1.085011e-01 < Transition dipole moment: 0 -> 30 -1.409800e-03 1.685658e-02 -4.273780e-01 4.277126e-01 -3.583354e-03 4.284517e-02 -1.086287e+00 1.087137e+00 < Transition dipole moment: 0 -> 31 -1.729818e-01 -2.439997e-01 -2.899172e-02 3.004980e-01 -4.396759e-01 -6.201854e-01 -7.368961e-02 7.637899e-01 < Transition dipole moment: 0 -> 32 -5.047656e-03 3.107946e-02 8.308221e-02 8.884855e-02 -1.282986e-02 7.899612e-02 2.111739e-01 2.258305e-01 < Transition dipole moment: 0 -> 33 -1.296065e-02 -4.580800e-02 2.501642e-01 2.546536e-01 -3.294268e-02 -1.164323e-01 6.358541e-01 6.472651e-01 < Transition dipole moment: 0 -> 34 1.006160e-02 2.497045e-02 4.982753e-01 4.990021e-01 2.557404e-02 6.346858e-02 1.266490e+00 1.268337e+00 < Transition dipole moment: 0 -> 35 3.174155e-02 5.963399e-01 -8.384091e-03 5.972430e-01 8.067899e-02 1.515745e+00 -2.131024e-02 1.518040e+00 < Transition dipole moment: 0 -> 36 3.822274e-03 -1.521681e-03 -3.664966e-03 5.509743e-03 9.715254e-03 -3.867728e-03 -9.315417e-03 1.400437e-02 < Transition dipole moment: 0 -> 37 6.757494e-03 1.209955e-03 -1.531207e-03 7.033656e-03 1.717584e-02 3.075401e-03 -3.891941e-03 1.787777e-02 < Transition dipole moment: 0 -> 38 -1.340737e-03 5.242873e-03 3.600175e-03 6.499735e-03 -3.407814e-03 1.332606e-02 9.150735e-03 1.652068e-02 < Transition dipole moment: 0 -> 39 -5.562954e-03 5.139471e-03 1.094995e-01 1.097611e-01 -1.413962e-02 1.306323e-02 2.783199e-01 2.789849e-01 < Transition dipole moment: 0 -> 40 1.723193e-02 -9.195695e-02 2.772733e-03 9.359865e-02 4.379920e-02 -2.337313e-01 7.047587e-03 2.379041e-01 < Transition dipole moment: 0 -> 41 -1.134068e-01 2.071375e-03 -4.754686e-04 1.134267e-01 -2.882515e-01 5.264911e-03 -1.208521e-03 2.883021e-01 < Transition dipole moment: 0 -> 42 6.425130e-01 -1.431233e-02 -2.199972e-03 6.426762e-01 1.633106e+00 -3.637832e-02 -5.591773e-03 1.633520e+00 < Transition dipole moment: 0 -> 43 4.552986e-01 7.378789e-03 4.591023e-03 4.553815e-01 1.157254e+00 1.875502e-02 1.166922e-02 1.157465e+00 < Transition dipole moment: 0 -> 44 -1.891843e-02 2.693964e-03 1.152171e-01 1.167910e-01 -4.808586e-02 6.847374e-03 2.928526e-01 2.968532e-01 < Transition dipole moment: 0 -> 45 -6.041973e-02 1.177252e-01 -5.404825e-03 1.324348e-01 -1.535717e-01 2.992278e-01 -1.373770e-02 3.366159e-01 < Transition dipole moment: 0 -> 46 4.070836e-03 3.936023e-04 -9.592921e-04 4.200817e-03 1.034703e-02 1.000437e-03 -2.438278e-03 1.067742e-02 < Transition dipole moment: 0 -> 47 -1.192601e-02 -2.635007e-04 1.776155e-04 1.193024e-02 -3.031289e-02 -6.697522e-04 4.514536e-04 3.032365e-02 < Transition dipole moment: 0 -> 48 7.676737e-01 -3.526627e-03 2.422755e-03 7.676856e-01 1.951232e+00 -8.963793e-03 6.158030e-03 1.951263e+00 < Transition dipole moment: 0 -> 49 7.232074e-03 6.059602e-03 2.367865e-03 9.727716e-03 1.838210e-02 1.540197e-02 6.018514e-03 2.472539e-02 < < < ********** DONE: MNDO-CIS ********** < < > Error in mndo::Mndo::DoSCF: SCF did not met convergence criterion. maxIterationsSCF=50 > > key value pairs: > backtrace: > ../src/molds(+0x2a18f) [0x56447e00018f] > ../src/molds(+0x2a302) [0x56447e000302] > ../src/molds(+0x1edc5) [0x56447dff4dc5] > ../src/molds(+0xf2e3f) [0x56447e0c8e3f] > ../src/molds(+0xf3628) [0x56447e0c9628] > ../src/molds(+0x29292) [0x56447dfff292] > /lib/x86_64-linux-gnu/libc.so.6(__libc_start_main+0xea) [0x7ffbcb676d0a] > ../src/molds(+0x2939a) [0x56447dfff39a] < >>>>> The MolDS finished normally! <<<<< > >>>>> The MolDS finished abnormally.............. <<<<< MPI processes: 2 MKL_NUM_THREADS:4 OMP_NUM_THREADS:2 command: mpirun -np 2 ../src/molds c2h6_mndo_directCIS_singlet.in > temp.dat command: diff c2h6_mndo_directCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < < < < MNDO-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.315630e+00 -3.580040e+01 < Energy of MO: 1 occ -9.012459e-01 -2.452434e+01 < Energy of MO: 2 occ -5.665117e-01 -1.541569e+01 < Energy of MO: 3 occ -5.600988e-01 -1.524119e+01 < Energy of MO: 4 occ -4.863008e-01 -1.323303e+01 < Energy of MO: 5 occ -4.692403e-01 -1.276878e+01 < Energy of MO: 6 occ -4.631586e-01 -1.260329e+01 < Energy of MO: 7 unocc 1.376577e-01 3.745888e+00 < Energy of MO: 8 unocc 1.425368e-01 3.878655e+00 < Energy of MO: 9 unocc 1.581580e-01 4.303733e+00 < Energy of MO: 10 unocc 1.722615e-01 4.687511e+00 < Energy of MO: 11 unocc 1.780244e-01 4.844330e+00 < Energy of MO: 12 unocc 2.129567e-01 5.794894e+00 < Energy of MO: 13 unocc 2.198782e-01 5.983239e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.255203e+01 -3.415609e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.207380e+01 6.006635e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -1.995847e-02 -3.192655e-02 -1.222776e-02 3.958742e-02 -5.072938e-02 -8.114922e-02 -3.107987e-02 1.006212e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 7.728444e-03 -2.059097e-02 1.916641e-03 2.207692e-02 1.964375e-02 -5.233704e-02 4.871616e-03 5.611395e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -2.768691e-02 -1.133558e-02 -1.414440e-02 3.309267e-02 -7.037313e-02 -2.881219e-02 -3.595149e-02 8.411319e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 1.051891e-02 < Mulliken charge(SCF): 0 1 C 4.000000e+00 1.158409e-02 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.415141e-04 < Mulliken charge(SCF): 0 3 H 1.000000e+00 -7.292748e-03 < Mulliken charge(SCF): 0 4 H 1.000000e+00 -5.764821e-03 < Mulliken charge(SCF): 0 5 H 1.000000e+00 -5.526590e-03 < Mulliken charge(SCF): 0 6 H 1.000000e+00 -5.926177e-03 < Mulliken charge(SCF): 0 7 H 1.000000e+00 1.465817e-03 < < | [a.u.] | [Kcal/mol] | < Heats of formation: -2.736798e-02 -1.717367e+01 < < ********** DONE: MNDO-SCF ********** < < < ********** START: MNDO-CIS ********** < ----------- START: Calculation of the CIS matrix ----------- < ----------- DONE: Calculation of the CIS matrix ----------- < < ====== START: Direct-CIS ===== < < ====== DONE: Direct-CIS ===== < < < | i-th | e[a.u.] | e[eV] | dominant eigenvector coefficients (occ. -> vir.) | < Excitation energies: 1 3.011267e-01 8.194141e+00 6.653826e-01 (6 -> 7) < Excitation energies: 2 3.326270e-01 9.051315e+00 5.822900e-01 (5 -> 7) < Excitation energies: 3 3.369532e-01 9.169038e+00 3.906342e-01 (6 -> 10) < Excitation energies: 4 3.393677e-01 9.234738e+00 4.965736e-01 (6 -> 8) < Excitation energies: 5 3.395975e-01 9.240993e+00 3.882422e-01 (6 -> 9) < Excitation energies: 6 3.412425e-01 9.285754e+00 -5.484816e-01 (6 -> 10) < Excitation energies: 7 3.418933e-01 9.303464e+00 5.579557e-01 (5 -> 9) < Excitation energies: 8 3.423549e-01 9.316026e+00 5.991176e-01 (5 -> 7) < Excitation energies: 9 3.479466e-01 9.468185e+00 5.711426e-01 (4 -> 9) < Excitation energies: 10 3.516116e-01 9.567916e+00 -6.599955e-01 (5 -> 11) < Excitation energies: 11 3.553193e-01 9.668806e+00 7.318305e-01 (4 -> 7) < Excitation energies: 12 3.586735e-01 9.760082e+00 -4.618421e-01 (5 -> 9) < Excitation energies: 13 3.591264e-01 9.772405e+00 5.257466e-01 (6 -> 11) < Excitation energies: 14 3.736993e-01 1.016896e+01 8.979543e-01 (4 -> 10) < Excitation energies: 15 3.740045e-01 1.017726e+01 7.641536e-01 (4 -> 11) < Excitation energies: 16 3.934360e-01 1.070602e+01 6.728356e-01 (6 -> 12) < Excitation energies: 17 3.947604e-01 1.074206e+01 6.318132e-01 (5 -> 12) < Excitation energies: 18 4.020398e-01 1.094015e+01 8.509302e-01 (6 -> 13) < Excitation energies: 19 4.068884e-01 1.107209e+01 8.008212e-01 (5 -> 13) < Excitation energies: 20 4.129235e-01 1.123631e+01 -7.989012e-01 (4 -> 13) < Excitation energies: 21 4.332781e-01 1.179019e+01 8.812789e-01 (4 -> 12) < Excitation energies: 22 4.490127e-01 1.221835e+01 6.679468e-01 (3 -> 9) < Excitation energies: 23 4.536810e-01 1.234539e+01 6.165123e-01 (2 -> 9) < Excitation energies: 24 4.593846e-01 1.250059e+01 8.477829e-01 (3 -> 7) < Excitation energies: 25 4.626100e-01 1.258836e+01 7.263365e-01 (3 -> 8) < Excitation energies: 26 4.651862e-01 1.265846e+01 7.653383e-01 (2 -> 7) < Excitation energies: 27 4.721316e-01 1.284746e+01 8.039394e-01 (2 -> 8) < Excitation energies: 28 4.817796e-01 1.311000e+01 9.093485e-01 (3 -> 10) < Excitation energies: 29 4.852509e-01 1.320445e+01 7.022122e-01 (3 -> 11) < Excitation energies: 30 4.908436e-01 1.335664e+01 7.016672e-01 (2 -> 10) < Excitation energies: 31 4.943882e-01 1.345310e+01 9.212115e-01 (2 -> 11) < Excitation energies: 32 5.278149e-01 1.436269e+01 8.144999e-01 (3 -> 13) < Excitation energies: 33 5.344688e-01 1.454375e+01 7.119911e-01 (2 -> 13) < Excitation energies: 34 5.358615e-01 1.458165e+01 8.298374e-01 (3 -> 12) < Excitation energies: 35 5.418551e-01 1.474475e+01 8.993310e-01 (2 -> 12) < Excitation energies: 36 7.737954e-01 2.105621e+01 9.867442e-01 (1 -> 7) < Excitation energies: 37 7.773760e-01 2.115365e+01 9.811282e-01 (1 -> 8) < Excitation energies: 38 7.959520e-01 2.165913e+01 9.737620e-01 (1 -> 9) < Excitation energies: 39 8.069113e-01 2.195735e+01 9.853436e-01 (1 -> 10) < Excitation energies: 40 8.111176e-01 2.207181e+01 9.827356e-01 (1 -> 11) < Excitation energies: 41 8.524795e-01 2.319733e+01 9.441049e-01 (1 -> 13) < Excitation energies: 42 8.579763e-01 2.334691e+01 9.494105e-01 (1 -> 12) < Excitation energies: 43 1.156902e+00 3.148117e+01 8.521422e-01 (0 -> 9) < Excitation energies: 44 1.182231e+00 3.217039e+01 9.879524e-01 (0 -> 7) < Excitation energies: 45 1.187374e+00 3.231035e+01 9.450683e-01 (0 -> 8) < Excitation energies: 46 1.209078e+00 3.290095e+01 9.933182e-01 (0 -> 10) < Excitation energies: 47 1.214460e+00 3.304739e+01 9.923907e-01 (0 -> 11) < Excitation energies: 48 1.251950e+00 3.406758e+01 8.966761e-01 (0 -> 13) < Excitation energies: 49 1.264508e+00 3.440929e+01 9.869124e-01 (0 -> 12) < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total dipole moment: 0 -1.995847e-02 -3.192655e-02 -1.222776e-02 3.958742e-02 -5.072938e-02 -8.114922e-02 -3.107987e-02 1.006212e-01 < Total dipole moment: 1 -6.026322e-03 -2.770573e-02 -7.716075e-03 2.938472e-02 -1.531739e-02 -7.042096e-02 -1.961231e-02 7.468853e-02 < Total dipole moment: 2 3.322221e-03 -2.399805e-02 -5.333043e-03 2.480695e-02 8.444245e-03 -6.099696e-02 -1.355525e-02 6.305299e-02 < Total dipole moment: 3 3.653621e-02 -1.860629e-02 2.103777e-03 4.105502e-02 9.286581e-02 -4.729249e-02 5.347268e-03 1.043515e-01 < Total dipole moment: 4 3.620669e-02 -2.106372e-02 2.930467e-04 4.188902e-02 9.202823e-02 -5.353864e-02 7.448506e-04 1.064713e-01 < Total dipole moment: 5 1.512764e-02 -2.217395e-02 -2.333096e-03 2.694388e-02 3.845063e-02 -5.636056e-02 -5.930140e-03 6.848453e-02 < Total dipole moment: 6 2.676559e-02 -1.917314e-02 -1.517795e-03 3.295922e-02 6.803136e-02 -4.873328e-02 -3.857852e-03 8.377399e-02 < Total dipole moment: 7 -8.192142e-03 -2.960778e-02 -7.725987e-03 3.167684e-02 -2.082235e-02 -7.525548e-02 -1.963751e-02 8.051452e-02 < Total dipole moment: 8 -3.691392e-02 -2.817138e-02 -1.265158e-02 4.812823e-02 -9.382585e-02 -7.160453e-02 -3.215711e-02 1.223298e-01 < Total dipole moment: 9 3.409517e-03 -3.392240e-02 -1.432582e-02 3.698085e-02 8.666130e-03 -8.622215e-02 -3.641261e-02 9.399596e-02 < Total dipole moment: 10 -4.597381e-02 -3.424075e-02 -8.768531e-03 5.799058e-02 -1.168538e-01 -8.703133e-02 -2.228739e-02 1.473974e-01 < Total dipole moment: 11 -1.802043e-02 -3.009482e-02 -1.318016e-02 3.747200e-02 -4.580338e-02 -7.649341e-02 -3.350063e-02 9.524434e-02 < Total dipole moment: 12 -4.887768e-03 -2.922452e-02 -7.294540e-03 3.051513e-02 -1.242347e-02 -7.428134e-02 -1.854087e-02 7.756174e-02 < Total dipole moment: 13 1.165314e-02 -2.674171e-02 -3.667489e-03 2.940009e-02 2.961933e-02 -6.797066e-02 -9.321828e-03 7.472758e-02 < Total dipole moment: 14 2.085400e-02 -2.663268e-02 -2.047896e-02 3.954209e-02 5.300558e-02 -6.769354e-02 -5.205234e-02 1.005060e-01 < Total dipole moment: 15 -1.991653e-02 -4.418243e-02 -8.452374e-03 4.919550e-02 -5.062278e-02 -1.123005e-01 -2.148380e-02 1.250425e-01 < Total dipole moment: 16 -1.910499e-02 -1.611953e-02 8.075904e-03 2.626900e-02 -4.856005e-02 -4.097177e-02 2.052691e-02 6.676914e-02 < Total dipole moment: 17 -4.645460e-02 -1.652726e-02 -6.985405e-03 4.979936e-02 -1.180758e-01 -4.200812e-02 -1.775513e-02 1.265774e-01 < Total dipole moment: 18 1.238301e-01 1.016073e-03 1.504038e-02 1.247443e-01 3.147449e-01 2.582601e-03 3.822883e-02 3.170685e-01 < Total dipole moment: 19 3.100935e-02 -1.469296e-02 -3.429399e-03 3.448512e-02 7.881793e-02 -3.734579e-02 -8.716665e-03 8.765246e-02 < Total dipole moment: 20 3.630239e-02 -2.367175e-02 -1.139943e-02 4.481252e-02 9.227148e-02 -6.016760e-02 -2.897446e-02 1.139021e-01 < Total dipole moment: 21 -9.723791e-02 -1.525704e-02 -9.059092e-03 9.884359e-02 -2.471542e-01 -3.877953e-02 -2.302592e-02 2.512354e-01 < Total dipole moment: 22 -7.082318e-02 -4.929485e-02 -6.069525e-03 8.650286e-02 -1.800146e-01 -1.252950e-01 -1.542720e-02 2.198684e-01 < Total dipole moment: 23 -6.235185e-03 -2.331833e-02 -2.129606e-02 3.218919e-02 -1.584826e-02 -5.926930e-02 -5.412919e-02 8.181679e-02 < Total dipole moment: 24 -1.330821e-01 -5.969129e-02 -2.496002e-02 1.479760e-01 -3.382609e-01 -1.517202e-01 -6.344205e-02 3.761175e-01 < Total dipole moment: 25 -7.651195e-02 -5.863066e-02 -1.705466e-02 9.789022e-02 -1.944740e-01 -1.490243e-01 -4.334862e-02 2.488122e-01 < Total dipole moment: 26 -7.299839e-02 -4.005414e-02 -3.275613e-02 8.947661e-02 -1.855434e-01 -1.018075e-01 -8.325779e-02 2.274269e-01 < Total dipole moment: 27 -1.279659e-02 -3.250343e-02 -2.585636e-02 4.346007e-02 -3.252571e-02 -8.261551e-02 -6.572034e-02 1.104645e-01 < Total dipole moment: 28 -5.917547e-02 -5.124542e-02 -1.780036e-02 8.027877e-02 -1.504091e-01 -1.302529e-01 -4.524402e-02 2.040483e-01 < Total dipole moment: 29 -5.032181e-02 -5.031005e-02 -1.868151e-02 7.356891e-02 -1.279053e-01 -1.278754e-01 -4.748368e-02 1.869936e-01 < Total dipole moment: 30 -3.031366e-02 -4.281142e-02 -1.994426e-02 5.612049e-02 -7.704965e-02 -1.088158e-01 -5.069325e-02 1.426441e-01 < Total dipole moment: 31 -2.404674e-02 -4.167180e-02 -2.078058e-02 5.240817e-02 -6.112073e-02 -1.059192e-01 -5.281897e-02 1.332083e-01 < Total dipole moment: 32 -3.993297e-02 -4.285911e-02 -3.203376e-03 5.866692e-02 -1.014995e-01 -1.089370e-01 -8.142171e-03 1.491165e-01 < Total dipole moment: 33 -1.460512e-02 -1.513680e-02 -1.602829e-02 2.644500e-02 -3.712251e-02 -3.847391e-02 -4.073986e-02 6.721651e-02 < Total dipole moment: 34 -1.316545e-01 -3.482224e-02 -7.636538e-03 1.363958e-01 -3.346324e-01 -8.850932e-02 -1.941015e-02 3.466836e-01 < Total dipole moment: 35 -7.925353e-02 -4.845465e-03 -1.982648e-02 8.183942e-02 -2.014424e-01 -1.231594e-02 -5.039390e-02 2.080151e-01 < Total dipole moment: 36 -7.244637e-02 -5.805915e-02 -3.669878e-02 9.983057e-02 -1.841403e-01 -1.475717e-01 -9.327902e-02 2.537440e-01 < Total dipole moment: 37 1.048624e-02 -5.819467e-02 -2.177050e-02 6.301218e-02 2.665336e-02 -1.479161e-01 -5.533509e-02 1.601610e-01 < Total dipole moment: 38 1.996066e-02 -4.728268e-02 -1.511507e-02 5.350276e-02 5.073494e-02 -1.201806e-01 -3.841868e-02 1.359905e-01 < Total dipole moment: 39 5.902616e-02 -3.515478e-02 -2.310073e-02 7.248165e-02 1.500296e-01 -8.935454e-02 -5.871622e-02 1.842300e-01 < Total dipole moment: 40 -5.569865e-03 -6.523708e-02 -1.138547e-02 6.645697e-02 -1.415719e-02 -1.658161e-01 -2.893900e-02 1.689168e-01 < Total dipole moment: 41 7.824153e-02 -3.127040e-02 -1.166124e-02 8.506209e-02 1.988702e-01 -7.948144e-02 -2.963993e-02 2.162063e-01 < Total dipole moment: 42 -7.260845e-02 -2.727878e-02 -1.239708e-02 7.854811e-02 -1.845523e-01 -6.933575e-02 -3.151024e-02 1.996494e-01 < Total dipole moment: 43 -2.653771e-02 -5.921205e-02 -2.229692e-02 6.861101e-02 -6.745214e-02 -1.505021e-01 -5.667314e-02 1.743918e-01 < Total dipole moment: 44 -1.288704e-01 -7.185995e-02 -4.392073e-02 1.539496e-01 -3.275560e-01 -1.826498e-01 -1.116354e-01 3.913009e-01 < Total dipole moment: 45 -4.426402e-02 -7.094501e-02 -2.840219e-02 8.831298e-02 -1.125080e-01 -1.803243e-01 -7.219119e-02 2.244693e-01 < Total dipole moment: 46 4.572724e-03 -4.854419e-02 -3.024851e-02 5.737962e-02 1.162271e-02 -1.233871e-01 -7.688407e-02 1.458445e-01 < Total dipole moment: 47 -6.142957e-02 -7.920072e-02 -1.832626e-02 1.018931e-01 -1.561384e-01 -2.013082e-01 -4.658073e-02 2.589864e-01 < Total dipole moment: 48 2.163605e-02 -4.750911e-02 -1.927178e-02 5.564742e-02 5.499336e-02 -1.207561e-01 -4.898398e-02 1.414417e-01 < Total dipole moment: 49 -1.404085e-01 -4.015166e-02 -1.945947e-02 1.473274e-01 -3.568828e-01 -1.020554e-01 -4.946104e-02 3.744690e-01 < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic dipole moment: 0 7.728444e-03 -2.059097e-02 1.916641e-03 2.207692e-02 1.964375e-02 -5.233704e-02 4.871616e-03 5.611395e-02 < Electronic dipole moment: 1 2.166059e-02 -1.637015e-02 6.428326e-03 2.790137e-02 5.505574e-02 -4.160878e-02 1.633918e-02 7.091822e-02 < Electronic dipole moment: 2 3.100913e-02 -1.266246e-02 8.811358e-03 3.463444e-02 7.881737e-02 -3.218478e-02 2.239624e-02 8.803198e-02 < Electronic dipole moment: 3 6.422313e-02 -7.270710e-03 1.624818e-02 6.664440e-02 1.632389e-01 -1.848030e-02 4.129876e-02 1.693932e-01 < Electronic dipole moment: 4 6.389360e-02 -9.728132e-03 1.443745e-02 6.622287e-02 1.624014e-01 -2.472645e-02 3.669634e-02 1.683218e-01 < Electronic dipole moment: 5 4.281455e-02 -1.083836e-02 1.181130e-02 4.571720e-02 1.088238e-01 -2.754838e-02 3.002135e-02 1.162016e-01 < Electronic dipole moment: 6 5.445250e-02 -7.837560e-03 1.262661e-02 5.644407e-02 1.384045e-01 -1.992109e-02 3.209364e-02 1.434666e-01 < Electronic dipole moment: 7 1.949477e-02 -1.827219e-02 6.418414e-03 2.747936e-02 4.955077e-02 -4.644329e-02 1.631398e-02 6.984558e-02 < Electronic dipole moment: 8 -9.227008e-03 -1.683580e-02 1.492825e-03 1.925644e-02 -2.345272e-02 -4.279234e-02 3.794383e-03 4.894499e-02 < Electronic dipole moment: 9 3.109643e-02 -2.258681e-02 -1.814193e-04 3.843416e-02 7.903926e-02 -5.740997e-02 -4.611221e-04 9.768992e-02 < Electronic dipole moment: 10 -1.828690e-02 -2.290517e-02 5.375870e-03 2.979861e-02 -4.648067e-02 -5.821914e-02 1.366410e-02 7.574054e-02 < Electronic dipole moment: 11 9.666482e-03 -1.875923e-02 9.642425e-04 2.112533e-02 2.456975e-02 -4.768123e-02 2.450860e-03 5.369524e-02 < Electronic dipole moment: 12 2.279914e-02 -1.788894e-02 6.849861e-03 2.977811e-02 5.794966e-02 -4.546915e-02 1.741061e-02 7.568842e-02 < Electronic dipole moment: 13 3.934005e-02 -1.540612e-02 1.047691e-02 4.352877e-02 9.999246e-02 -3.915847e-02 2.662966e-02 1.106391e-01 < Electronic dipole moment: 14 4.854091e-02 -1.529710e-02 -6.334560e-03 5.128692e-02 1.233787e-01 -3.888136e-02 -1.610085e-02 1.303584e-01 < Electronic dipole moment: 15 7.770382e-03 -3.284684e-02 5.692027e-03 3.423000e-02 1.975035e-02 -8.348836e-02 1.446769e-02 8.700401e-02 < Electronic dipole moment: 16 8.581922e-03 -4.783947e-03 2.222031e-02 2.429563e-02 2.181307e-02 -1.215958e-02 5.647839e-02 6.175334e-02 < Electronic dipole moment: 17 -1.876769e-02 -5.191681e-03 7.158996e-03 2.074683e-02 -4.770272e-02 -1.319594e-02 1.819636e-02 5.273319e-02 < Electronic dipole moment: 18 1.515171e-01 1.235166e-02 2.918478e-02 1.547958e-01 3.851180e-01 3.139479e-02 7.418032e-02 3.934517e-01 < Electronic dipole moment: 19 5.869627e-02 -3.357377e-03 1.071500e-02 5.976065e-02 1.491911e-01 -8.533603e-03 2.723482e-02 1.518964e-01 < Electronic dipole moment: 20 6.398930e-02 -1.233617e-02 2.744975e-03 6.522535e-02 1.626446e-01 -3.135541e-02 6.977031e-03 1.657863e-01 < Electronic dipole moment: 21 -6.955100e-02 -3.921452e-03 5.085309e-03 6.984683e-02 -1.767810e-01 -9.967339e-03 1.292557e-02 1.775330e-01 < Electronic dipole moment: 22 -4.313627e-02 -3.795927e-02 8.074876e-03 5.802454e-02 -1.096415e-01 -9.648285e-02 2.052429e-02 1.474837e-01 < Electronic dipole moment: 23 2.145173e-02 -1.198275e-02 -7.151657e-03 2.559119e-02 5.452486e-02 -3.045712e-02 -1.817770e-02 6.504633e-02 < Electronic dipole moment: 24 -1.053952e-01 -4.835571e-02 -1.081562e-02 1.164620e-01 -2.678878e-01 -1.229080e-01 -2.749056e-02 2.960169e-01 < Electronic dipole moment: 25 -4.882504e-02 -4.729508e-02 -2.910255e-03 6.803807e-02 -1.241009e-01 -1.202121e-01 -7.397132e-03 1.729355e-01 < Electronic dipole moment: 26 -4.531148e-02 -2.871856e-02 -1.861173e-02 5.678276e-02 -1.151703e-01 -7.299531e-02 -4.730630e-02 1.443274e-01 < Electronic dipole moment: 27 1.489032e-02 -2.116785e-02 -1.171196e-02 2.840721e-02 3.784742e-02 -5.380332e-02 -2.976885e-02 7.220394e-02 < Electronic dipole moment: 28 -3.148855e-02 -3.990983e-02 -3.655963e-03 5.096754e-02 -8.003593e-02 -1.014407e-01 -9.292533e-03 1.295466e-01 < Electronic dipole moment: 29 -2.263490e-02 -3.897447e-02 -4.537111e-03 4.529827e-02 -5.753219e-02 -9.906324e-02 -1.153219e-02 1.151367e-01 < Electronic dipole moment: 30 -2.626746e-03 -3.147584e-02 -5.799855e-03 3.211334e-02 -6.676523e-03 -8.000362e-02 -1.474176e-02 8.162398e-02 < Electronic dipole moment: 31 3.640173e-03 -3.033621e-02 -6.636175e-03 3.126620e-02 9.252398e-03 -7.710698e-02 -1.686748e-02 7.947078e-02 < Electronic dipole moment: 32 -1.224606e-02 -3.152353e-02 1.094103e-02 3.554441e-02 -3.112638e-02 -8.012484e-02 2.780932e-02 9.034489e-02 < Electronic dipole moment: 33 1.308180e-02 -3.801214e-03 -1.883891e-03 1.375251e-02 3.325062e-02 -9.661723e-03 -4.788374e-03 3.495541e-02 < Electronic dipole moment: 34 -1.039676e-01 -2.348666e-02 6.507863e-03 1.067859e-01 -2.642593e-01 -5.969714e-02 1.654134e-02 2.714228e-01 < Electronic dipole moment: 35 -5.156662e-02 6.490119e-03 -5.682081e-03 5.228311e-02 -1.310693e-01 1.649624e-02 -1.444241e-02 1.328904e-01 < Electronic dipole moment: 36 -4.475946e-02 -4.672356e-02 -2.255438e-02 6.852153e-02 -1.137672e-01 -1.187595e-01 -5.732754e-02 1.741644e-01 < Electronic dipole moment: 37 3.817315e-02 -4.685908e-02 -7.626096e-03 6.091896e-02 9.702649e-02 -1.191039e-01 -1.938361e-02 1.548406e-01 < Electronic dipole moment: 38 4.764757e-02 -3.594710e-02 -9.706673e-04 5.969445e-02 1.211081e-01 -9.136843e-02 -2.467191e-03 1.517282e-01 < Electronic dipole moment: 39 8.671307e-02 -2.381919e-02 -8.956332e-03 9.036995e-02 2.204027e-01 -6.054236e-02 -2.276473e-02 2.296975e-01 < Electronic dipole moment: 40 2.211705e-02 -5.390149e-02 2.758926e-03 5.832792e-02 5.621594e-02 -1.370040e-01 7.012492e-03 1.482548e-01 < Electronic dipole moment: 41 1.059284e-01 -1.993482e-02 2.483158e-03 1.078165e-01 2.692433e-01 -5.066926e-02 6.311560e-03 2.740423e-01 < Electronic dipole moment: 42 -4.492154e-02 -1.594319e-02 1.747321e-03 4.769888e-02 -1.141792e-01 -4.052357e-02 4.441247e-03 1.212385e-01 < Electronic dipole moment: 43 1.149204e-03 -4.787647e-02 -8.152523e-03 4.857922e-02 2.920985e-03 -1.216899e-01 -2.072165e-02 1.234761e-01 < Electronic dipole moment: 44 -1.011835e-01 -6.052437e-02 -2.977633e-02 1.216057e-01 -2.571829e-01 -1.538376e-01 -7.568390e-02 3.090908e-01 < Electronic dipole moment: 45 -1.657711e-02 -5.960942e-02 -1.425779e-02 6.349306e-02 -4.213482e-02 -1.515121e-01 -3.623970e-02 1.613833e-01 < Electronic dipole moment: 46 3.225964e-02 -3.720861e-02 -1.610411e-02 5.181223e-02 8.199584e-02 -9.457487e-02 -4.093258e-02 1.316936e-01 < Electronic dipole moment: 47 -3.374265e-02 -6.786513e-02 -4.181863e-03 7.590607e-02 -8.576529e-02 -1.724960e-01 -1.062924e-02 1.929340e-01 < Electronic dipole moment: 48 4.932296e-02 -3.617353e-02 -5.127374e-03 6.138052e-02 1.253665e-01 -9.194396e-02 -1.303249e-02 1.560138e-01 < Electronic dipole moment: 49 -1.127216e-01 -2.881608e-02 -5.315066e-03 1.164679e-01 -2.865097e-01 -7.324318e-02 -1.350955e-02 2.960319e-01 < < | from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Transition dipole moment: 0 -> 1 -2.360387e-01 -2.256699e-01 -4.342440e-02 3.294342e-01 -5.999508e-01 -5.735959e-01 -1.103738e-01 8.373384e-01 < Transition dipole moment: 0 -> 2 -4.875575e-02 -3.176503e-02 -5.235533e-02 7.827656e-02 -1.239248e-01 -8.073866e-02 -1.330740e-01 1.989592e-01 < Transition dipole moment: 0 -> 3 2.744887e-01 2.689792e-01 7.443261e-01 8.376844e-01 6.976807e-01 6.836770e-01 1.891889e+00 2.129182e+00 < Transition dipole moment: 0 -> 4 3.996167e-01 5.793968e-01 -5.636635e-01 9.017266e-01 1.015725e+00 1.472680e+00 -1.432690e+00 2.291961e+00 < Transition dipole moment: 0 -> 5 4.877005e-01 4.122252e-01 1.006981e-01 6.464684e-01 1.239611e+00 1.047772e+00 2.559490e-01 1.643159e+00 < Transition dipole moment: 0 -> 6 3.355234e-01 3.723608e-01 -2.518488e-01 5.609423e-01 8.528156e-01 9.464469e-01 -6.401358e-01 1.425773e+00 < Transition dipole moment: 0 -> 7 6.632080e-02 -3.983251e-01 -6.828335e-01 7.932988e-01 1.685707e-01 -1.012442e+00 -1.735590e+00 2.016365e+00 < Transition dipole moment: 0 -> 8 -1.583529e-01 1.902825e-02 -1.090962e+00 1.102559e+00 -4.024930e-01 4.836501e-02 -2.772951e+00 2.802427e+00 < Transition dipole moment: 0 -> 9 1.401469e+00 -5.990980e-01 -9.663070e-02 1.527211e+00 3.562181e+00 -1.522755e+00 -2.456108e-01 3.881783e+00 < Transition dipole moment: 0 -> 10 5.665600e-02 -5.238240e-03 -9.074267e-02 1.071054e-01 1.440052e-01 -1.331428e-02 -2.306449e-01 2.722349e-01 < Transition dipole moment: 0 -> 11 -1.214588e-01 1.677669e-01 -5.925346e-01 6.276904e-01 -3.087174e-01 4.264210e-01 -1.506073e+00 1.595430e+00 < Transition dipole moment: 0 -> 12 1.794251e-01 1.052361e+00 -5.155568e-03 1.067559e+00 4.560532e-01 2.674835e+00 -1.310415e-02 2.713466e+00 < Transition dipole moment: 0 -> 13 -1.125155e-01 -7.193078e-01 3.494532e-02 7.288927e-01 -2.859860e-01 -1.828298e+00 8.882217e-02 1.852661e+00 < Transition dipole moment: 0 -> 14 5.853659e-03 -2.196325e-02 7.292479e-04 2.274162e-02 1.487852e-02 -5.582502e-02 1.853564e-03 5.780346e-02 < Transition dipole moment: 0 -> 15 -4.714417e-03 -2.031786e-02 1.904090e-02 2.824177e-02 -1.198286e-02 -5.164287e-02 4.839716e-02 7.178342e-02 < Transition dipole moment: 0 -> 16 -3.144012e-03 2.595708e-02 3.117561e-03 2.633200e-02 -7.991283e-03 6.597634e-02 7.924051e-03 6.692928e-02 < Transition dipole moment: 0 -> 17 5.716681e-03 -3.902989e-02 1.927063e-02 4.390183e-02 1.453036e-02 -9.920411e-02 4.898107e-02 1.115873e-01 < Transition dipole moment: 0 -> 18 1.217759e-02 4.431777e-02 5.355387e-01 5.375073e-01 3.095236e-02 1.126446e-01 1.361204e+00 1.366208e+00 < Transition dipole moment: 0 -> 19 1.834014e-01 3.809597e-01 -6.849096e-02 4.283193e-01 4.661599e-01 9.683032e-01 -1.740867e-01 1.088679e+00 < Transition dipole moment: 0 -> 20 -4.301625e-01 3.593323e-01 3.918252e-02 5.618672e-01 -1.093364e+00 9.133318e-01 9.959205e-02 1.428124e+00 < Transition dipole moment: 0 -> 21 1.154782e-02 -1.003148e-02 -3.862933e-03 1.577673e-02 2.935165e-02 -2.549748e-02 -9.818599e-03 4.010044e-02 < Transition dipole moment: 0 -> 22 -7.588915e-03 4.051621e-03 5.564166e-03 1.024535e-02 -1.928910e-02 1.029820e-02 1.414270e-02 2.604109e-02 < Transition dipole moment: 0 -> 23 -1.116728e-02 8.656840e-03 9.517955e-05 1.413004e-02 -2.838440e-02 2.200350e-02 2.419223e-04 3.591499e-02 < Transition dipole moment: 0 -> 24 -5.015880e-03 -3.864287e-04 8.021159e-03 9.468229e-03 -1.274910e-02 -9.822039e-04 2.038776e-02 2.406584e-02 < Transition dipole moment: 0 -> 25 -2.631043e-03 1.489079e-02 -1.733266e-02 2.300172e-02 -6.687445e-03 3.784863e-02 -4.405523e-02 5.846455e-02 < Transition dipole moment: 0 -> 26 -1.126921e-03 -1.840420e-03 1.095856e-02 1.116903e-02 -2.864348e-03 -4.677881e-03 2.785389e-02 2.838884e-02 < Transition dipole moment: 0 -> 27 5.968013e-03 8.010661e-03 -4.444642e-03 1.093356e-02 1.516918e-02 2.036107e-02 -1.129716e-02 2.779034e-02 < Transition dipole moment: 0 -> 28 2.808319e-01 -2.425276e-01 -3.630171e-02 3.728324e-01 7.138037e-01 -6.164438e-01 -9.226977e-02 9.476457e-01 < Transition dipole moment: 0 -> 29 1.950166e-02 -1.269593e-02 3.578731e-02 4.268762e-02 4.956829e-02 -3.226983e-02 9.096228e-02 1.085011e-01 < Transition dipole moment: 0 -> 30 -1.409800e-03 1.685658e-02 -4.273780e-01 4.277126e-01 -3.583354e-03 4.284517e-02 -1.086287e+00 1.087137e+00 < Transition dipole moment: 0 -> 31 -1.729818e-01 -2.439997e-01 -2.899172e-02 3.004980e-01 -4.396759e-01 -6.201854e-01 -7.368961e-02 7.637899e-01 < Transition dipole moment: 0 -> 32 -5.047656e-03 3.107946e-02 8.308221e-02 8.884855e-02 -1.282986e-02 7.899612e-02 2.111739e-01 2.258305e-01 < Transition dipole moment: 0 -> 33 -1.296065e-02 -4.580800e-02 2.501642e-01 2.546536e-01 -3.294268e-02 -1.164323e-01 6.358541e-01 6.472651e-01 < Transition dipole moment: 0 -> 34 1.006160e-02 2.497045e-02 4.982753e-01 4.990021e-01 2.557404e-02 6.346858e-02 1.266490e+00 1.268337e+00 < Transition dipole moment: 0 -> 35 3.174155e-02 5.963399e-01 -8.384091e-03 5.972430e-01 8.067899e-02 1.515745e+00 -2.131024e-02 1.518040e+00 < Transition dipole moment: 0 -> 36 3.822274e-03 -1.521681e-03 -3.664966e-03 5.509743e-03 9.715254e-03 -3.867728e-03 -9.315417e-03 1.400437e-02 < Transition dipole moment: 0 -> 37 6.757494e-03 1.209955e-03 -1.531207e-03 7.033656e-03 1.717584e-02 3.075401e-03 -3.891941e-03 1.787777e-02 < Transition dipole moment: 0 -> 38 -1.340737e-03 5.242873e-03 3.600175e-03 6.499735e-03 -3.407814e-03 1.332606e-02 9.150735e-03 1.652068e-02 < Transition dipole moment: 0 -> 39 -5.562954e-03 5.139471e-03 1.094995e-01 1.097611e-01 -1.413962e-02 1.306323e-02 2.783199e-01 2.789849e-01 < Transition dipole moment: 0 -> 40 1.723193e-02 -9.195695e-02 2.772733e-03 9.359865e-02 4.379920e-02 -2.337313e-01 7.047587e-03 2.379041e-01 < Transition dipole moment: 0 -> 41 -1.134068e-01 2.071375e-03 -4.754686e-04 1.134267e-01 -2.882515e-01 5.264911e-03 -1.208521e-03 2.883021e-01 < Transition dipole moment: 0 -> 42 6.425130e-01 -1.431233e-02 -2.199972e-03 6.426762e-01 1.633106e+00 -3.637832e-02 -5.591773e-03 1.633520e+00 < Transition dipole moment: 0 -> 43 4.552986e-01 7.378789e-03 4.591023e-03 4.553815e-01 1.157254e+00 1.875502e-02 1.166922e-02 1.157465e+00 < Transition dipole moment: 0 -> 44 -1.891843e-02 2.693964e-03 1.152171e-01 1.167910e-01 -4.808586e-02 6.847374e-03 2.928526e-01 2.968532e-01 < Transition dipole moment: 0 -> 45 -6.041973e-02 1.177252e-01 -5.404825e-03 1.324348e-01 -1.535717e-01 2.992278e-01 -1.373770e-02 3.366159e-01 < Transition dipole moment: 0 -> 46 4.070836e-03 3.936023e-04 -9.592921e-04 4.200817e-03 1.034703e-02 1.000437e-03 -2.438278e-03 1.067742e-02 < Transition dipole moment: 0 -> 47 -1.192601e-02 -2.635007e-04 1.776155e-04 1.193024e-02 -3.031289e-02 -6.697522e-04 4.514536e-04 3.032365e-02 < Transition dipole moment: 0 -> 48 7.676737e-01 -3.526627e-03 2.422755e-03 7.676856e-01 1.951232e+00 -8.963793e-03 6.158030e-03 1.951263e+00 < Transition dipole moment: 0 -> 49 7.232074e-03 6.059602e-03 2.367865e-03 9.727716e-03 1.838210e-02 1.540197e-02 6.018514e-03 2.472539e-02 < < < ********** DONE: MNDO-CIS ********** < < > Error in mndo::Mndo::DoSCF: SCF did not met convergence criterion. maxIterationsSCF=50 > > key value pairs: > backtrace: > ../src/molds(+0x2a18f) [0x55df1cf2618f] > ../src/molds(+0x2a302) [0x55df1cf26302] > ../src/molds(+0x1edc5) [0x55df1cf1adc5] > ../src/molds(+0xf2e3f) [0x55df1cfeee3f] > ../src/molds(+0xf3628) [0x55df1cfef628] > ../src/molds(+0x29292) [0x55df1cf25292] > /lib/x86_64-linux-gnu/libc.so.6(__libc_start_main+0xea) [0x7f11ccdbed0a] > ../src/molds(+0x2939a) [0x55df1cf2539a] < >>>>> The MolDS finished normally! <<<<< > >>>>> The MolDS finished abnormally.............. <<<<< --------------------------------------------------- ---------- Test of MNDO/CIS-singlet --------- ---------- With Davidson for the CIS --------- --------------------------------------------------- >>> CH4 <<< MPI processes: 1 MKL_NUM_THREADS:1 OMP_NUM_THREADS:1 command: ../src/molds < ch4_mndo_davidsonCIS_singlet.in > temp.dat command: diff ch4_mndo_davidsonCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < < < < MNDO-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.150663e+00 -3.131140e+01 < Energy of MO: 1 occ -5.243128e-01 -1.426739e+01 < Energy of MO: 2 occ -5.164948e-01 -1.405465e+01 < Energy of MO: 3 occ -5.075206e-01 -1.381045e+01 < Energy of MO: 4 unocc 1.623294e-01 4.417242e+00 < Energy of MO: 5 unocc 1.678097e-01 4.566370e+00 < Energy of MO: 6 unocc 1.721283e-01 4.683886e+00 < Energy of MO: 7 unocc 2.330809e-01 6.342505e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -6.797482e+00 -1.849704e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 7.660118e+00 2.084441e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): 3.820607e-03 -9.002684e-03 -8.380005e-02 8.436879e-02 9.711017e-03 -2.288254e-02 -2.129985e-01 2.144441e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 3.820607e-03 -9.001744e-03 -1.778139e-01 1.780826e-01 9.711017e-03 -2.288015e-02 -4.519580e-01 4.526409e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: 3.552714e-15 -9.401387e-07 9.401387e-02 9.401387e-02 9.030099e-15 -2.389595e-06 2.389595e-01 2.389595e-01 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 7.461774e-02 < Mulliken charge(SCF): 0 1 H 1.000000e+00 -1.852921e-02 < Mulliken charge(SCF): 0 2 H 1.000000e+00 -2.419457e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 -1.306292e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 -1.883104e-02 < < | [a.u.] | [Kcal/mol] | < Heats of formation: -1.457510e-02 -9.146013e+00 < < ********** DONE: MNDO-SCF ********** < < < ********** START: MNDO-CIS ********** < ----------- START: Calculation of the CIS matrix ----------- < ----------- DONE: Calculation of the CIS matrix ----------- < < ====== START: Davidson-CIS ===== < Davidson iter=0 < < Davidson iter=1 < < Davidson iter=2 < < Davidson iter=3 < < < < Davidson for MNDO-CIS met convergence criterion(^^b < < < ====== DONE: Davidson-CIS ===== < < < | i-th | e[a.u.] | e[eV] | dominant eigenvector coefficients (occ. -> vir.) | < Excitation energies: 1 3.351835e-01 9.120880e+00 -7.120188e-01 (3 -> 4) < Excitation energies: 2 3.604646e-01 9.808820e+00 5.156500e-01 (3 -> 5) < Excitation energies: 3 3.624373e-01 9.862499e+00 -6.139648e-01 (2 -> 5) < Excitation energies: 4 3.665358e-01 9.974026e+00 4.590291e-01 (2 -> 6) < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total dipole moment: 0 3.820607e-03 -9.002684e-03 -8.380005e-02 8.436879e-02 9.711017e-03 -2.288254e-02 -2.129985e-01 2.144441e-01 < Total dipole moment: 1 -4.016423e-02 7.312757e-03 -2.414350e-01 2.448622e-01 -1.020873e-01 1.858718e-02 -6.136667e-01 6.223778e-01 < Total dipole moment: 2 -2.306116e-01 8.182199e-02 -4.189657e-01 4.851894e-01 -5.861564e-01 2.079708e-01 -1.064905e+00 1.233229e+00 < Total dipole moment: 3 1.336935e-01 -3.338199e-02 -2.271000e-01 2.656364e-01 3.398151e-01 -8.484858e-02 -5.772307e-01 6.751806e-01 < Total dipole moment: 4 7.993588e-02 -2.562809e-02 -4.398256e-02 9.476819e-02 2.031768e-01 -6.514013e-02 -1.117925e-01 2.408768e-01 < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic dipole moment: 0 3.820607e-03 -9.001744e-03 -1.778139e-01 1.780826e-01 9.711017e-03 -2.288015e-02 -4.519580e-01 4.526409e-01 < Electronic dipole moment: 1 -4.016423e-02 7.313697e-03 -3.354489e-01 3.379240e-01 -1.020873e-01 1.858957e-02 -8.526262e-01 8.589172e-01 < Electronic dipole moment: 2 -2.306116e-01 8.182293e-02 -5.129795e-01 5.683526e-01 -5.861564e-01 2.079732e-01 -1.303864e+00 1.444609e+00 < Electronic dipole moment: 3 1.336935e-01 -3.338105e-02 -3.211138e-01 3.494315e-01 3.398151e-01 -8.484619e-02 -8.161901e-01 8.881664e-01 < Electronic dipole moment: 4 7.993588e-02 -2.562715e-02 -1.379964e-01 1.615225e-01 2.031768e-01 -6.513774e-02 -3.507520e-01 4.105493e-01 < < | from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Transition dipole moment: 0 -> 1 4.132553e-02 -2.831669e-02 1.750714e-01 1.820979e-01 1.050390e-01 -7.197385e-02 4.449873e-01 4.628467e-01 < Transition dipole moment: 0 -> 2 -3.812840e-01 -8.383885e-01 -7.083415e-01 1.161904e+00 -9.691275e-01 -2.130972e+00 -1.800425e+00 2.953266e+00 < Transition dipole moment: 0 -> 3 -9.273347e-01 6.982404e-01 -3.615470e-01 1.215815e+00 -2.357050e+00 1.774750e+00 -9.189609e-01 3.090293e+00 < Transition dipole moment: 0 -> 4 6.864589e-01 4.646073e-01 -8.923819e-01 1.217962e+00 1.744805e+00 1.180914e+00 -2.268209e+00 3.095751e+00 < < < ********** DONE: MNDO-CIS ********** < < > Error in mndo::Mndo::DoSCF: SCF did not met convergence criterion. maxIterationsSCF=50 > > key value pairs: > backtrace: > ../src/molds(+0x2a18f) [0x561ebb50318f] > ../src/molds(+0x2a302) [0x561ebb503302] > ../src/molds(+0x1edc5) [0x561ebb4f7dc5] > ../src/molds(+0xf2e3f) [0x561ebb5cbe3f] > ../src/molds(+0xf3628) [0x561ebb5cc628] > ../src/molds(+0x29292) [0x561ebb502292] > /lib/x86_64-linux-gnu/libc.so.6(__libc_start_main+0xea) [0x7fb3cb106d0a] > ../src/molds(+0x2939a) [0x561ebb50239a] < >>>>> The MolDS finished normally! <<<<< > >>>>> The MolDS finished abnormally.............. <<<<< MPI processes: 1 MKL_NUM_THREADS:2 OMP_NUM_THREADS:2 command: ../src/molds < ch4_mndo_davidsonCIS_singlet.in > temp.dat command: diff ch4_mndo_davidsonCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < < < < MNDO-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.150663e+00 -3.131140e+01 < Energy of MO: 1 occ -5.243128e-01 -1.426739e+01 < Energy of MO: 2 occ -5.164948e-01 -1.405465e+01 < Energy of MO: 3 occ -5.075206e-01 -1.381045e+01 < Energy of MO: 4 unocc 1.623294e-01 4.417242e+00 < Energy of MO: 5 unocc 1.678097e-01 4.566370e+00 < Energy of MO: 6 unocc 1.721283e-01 4.683886e+00 < Energy of MO: 7 unocc 2.330809e-01 6.342505e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -6.797482e+00 -1.849704e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 7.660118e+00 2.084441e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): 3.820607e-03 -9.002684e-03 -8.380005e-02 8.436879e-02 9.711017e-03 -2.288254e-02 -2.129985e-01 2.144441e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 3.820607e-03 -9.001744e-03 -1.778139e-01 1.780826e-01 9.711017e-03 -2.288015e-02 -4.519580e-01 4.526409e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: 3.552714e-15 -9.401387e-07 9.401387e-02 9.401387e-02 9.030099e-15 -2.389595e-06 2.389595e-01 2.389595e-01 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 7.461774e-02 < Mulliken charge(SCF): 0 1 H 1.000000e+00 -1.852921e-02 < Mulliken charge(SCF): 0 2 H 1.000000e+00 -2.419457e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 -1.306292e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 -1.883104e-02 < < | [a.u.] | [Kcal/mol] | < Heats of formation: -1.457510e-02 -9.146013e+00 < < ********** DONE: MNDO-SCF ********** < < < ********** START: MNDO-CIS ********** < ----------- START: Calculation of the CIS matrix ----------- < ----------- DONE: Calculation of the CIS matrix ----------- < < ====== START: Davidson-CIS ===== < Davidson iter=0 < < Davidson iter=1 < < Davidson iter=2 < < Davidson iter=3 < < < < Davidson for MNDO-CIS met convergence criterion(^^b < < < ====== DONE: Davidson-CIS ===== < < < | i-th | e[a.u.] | e[eV] | dominant eigenvector coefficients (occ. -> vir.) | < Excitation energies: 1 3.351835e-01 9.120880e+00 -7.120188e-01 (3 -> 4) < Excitation energies: 2 3.604646e-01 9.808820e+00 5.156500e-01 (3 -> 5) < Excitation energies: 3 3.624373e-01 9.862499e+00 -6.139648e-01 (2 -> 5) < Excitation energies: 4 3.665358e-01 9.974026e+00 4.590291e-01 (2 -> 6) < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total dipole moment: 0 3.820607e-03 -9.002684e-03 -8.380005e-02 8.436879e-02 9.711017e-03 -2.288254e-02 -2.129985e-01 2.144441e-01 < Total dipole moment: 1 -4.016423e-02 7.312757e-03 -2.414350e-01 2.448622e-01 -1.020873e-01 1.858718e-02 -6.136667e-01 6.223778e-01 < Total dipole moment: 2 -2.306116e-01 8.182199e-02 -4.189657e-01 4.851894e-01 -5.861564e-01 2.079708e-01 -1.064905e+00 1.233229e+00 < Total dipole moment: 3 1.336935e-01 -3.338199e-02 -2.271000e-01 2.656364e-01 3.398151e-01 -8.484858e-02 -5.772307e-01 6.751806e-01 < Total dipole moment: 4 7.993588e-02 -2.562809e-02 -4.398256e-02 9.476819e-02 2.031768e-01 -6.514013e-02 -1.117925e-01 2.408768e-01 < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic dipole moment: 0 3.820607e-03 -9.001744e-03 -1.778139e-01 1.780826e-01 9.711017e-03 -2.288015e-02 -4.519580e-01 4.526409e-01 < Electronic dipole moment: 1 -4.016423e-02 7.313697e-03 -3.354489e-01 3.379240e-01 -1.020873e-01 1.858957e-02 -8.526262e-01 8.589172e-01 < Electronic dipole moment: 2 -2.306116e-01 8.182293e-02 -5.129795e-01 5.683526e-01 -5.861564e-01 2.079732e-01 -1.303864e+00 1.444609e+00 < Electronic dipole moment: 3 1.336935e-01 -3.338105e-02 -3.211138e-01 3.494315e-01 3.398151e-01 -8.484619e-02 -8.161901e-01 8.881664e-01 < Electronic dipole moment: 4 7.993588e-02 -2.562715e-02 -1.379964e-01 1.615225e-01 2.031768e-01 -6.513774e-02 -3.507520e-01 4.105493e-01 < < | from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Transition dipole moment: 0 -> 1 4.132553e-02 -2.831669e-02 1.750714e-01 1.820979e-01 1.050390e-01 -7.197385e-02 4.449873e-01 4.628467e-01 < Transition dipole moment: 0 -> 2 -3.812840e-01 -8.383885e-01 -7.083415e-01 1.161904e+00 -9.691275e-01 -2.130972e+00 -1.800425e+00 2.953266e+00 < Transition dipole moment: 0 -> 3 -9.273347e-01 6.982404e-01 -3.615470e-01 1.215815e+00 -2.357050e+00 1.774750e+00 -9.189609e-01 3.090293e+00 < Transition dipole moment: 0 -> 4 6.864589e-01 4.646073e-01 -8.923819e-01 1.217962e+00 1.744805e+00 1.180914e+00 -2.268209e+00 3.095751e+00 < < < ********** DONE: MNDO-CIS ********** < < > Error in mndo::Mndo::DoSCF: SCF did not met convergence criterion. maxIterationsSCF=50 > > key value pairs: > backtrace: > ../src/molds(+0x2a18f) [0x55d5abe6318f] > ../src/molds(+0x2a302) [0x55d5abe63302] > ../src/molds(+0x1edc5) [0x55d5abe57dc5] > ../src/molds(+0xf2e3f) [0x55d5abf2be3f] > ../src/molds(+0xf3628) [0x55d5abf2c628] > ../src/molds(+0x29292) [0x55d5abe62292] > /lib/x86_64-linux-gnu/libc.so.6(__libc_start_main+0xea) [0x7f72777bed0a] > ../src/molds(+0x2939a) [0x55d5abe6239a] < >>>>> The MolDS finished normally! <<<<< > >>>>> The MolDS finished abnormally.............. <<<<< MPI processes: 2 MKL_NUM_THREADS:4 OMP_NUM_THREADS:2 command: mpirun -np 2 ../src/molds ch4_mndo_davidsonCIS_singlet.in > temp.dat command: diff ch4_mndo_davidsonCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < < < < MNDO-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.150663e+00 -3.131140e+01 < Energy of MO: 1 occ -5.243128e-01 -1.426739e+01 < Energy of MO: 2 occ -5.164948e-01 -1.405465e+01 < Energy of MO: 3 occ -5.075206e-01 -1.381045e+01 < Energy of MO: 4 unocc 1.623294e-01 4.417242e+00 < Energy of MO: 5 unocc 1.678097e-01 4.566370e+00 < Energy of MO: 6 unocc 1.721283e-01 4.683886e+00 < Energy of MO: 7 unocc 2.330809e-01 6.342505e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -6.797482e+00 -1.849704e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 7.660118e+00 2.084441e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): 3.820607e-03 -9.002684e-03 -8.380005e-02 8.436879e-02 9.711017e-03 -2.288254e-02 -2.129985e-01 2.144441e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 3.820607e-03 -9.001744e-03 -1.778139e-01 1.780826e-01 9.711017e-03 -2.288015e-02 -4.519580e-01 4.526409e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: 3.552714e-15 -9.401387e-07 9.401387e-02 9.401387e-02 9.030099e-15 -2.389595e-06 2.389595e-01 2.389595e-01 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 7.461774e-02 < Mulliken charge(SCF): 0 1 H 1.000000e+00 -1.852921e-02 < Mulliken charge(SCF): 0 2 H 1.000000e+00 -2.419457e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 -1.306292e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 -1.883104e-02 < < | [a.u.] | [Kcal/mol] | < Heats of formation: -1.457510e-02 -9.146013e+00 < < ********** DONE: MNDO-SCF ********** < < < ********** START: MNDO-CIS ********** < ----------- START: Calculation of the CIS matrix ----------- < ----------- DONE: Calculation of the CIS matrix ----------- < < ====== START: Davidson-CIS ===== < Davidson iter=0 < < Davidson iter=1 < < Davidson iter=2 < < Davidson iter=3 < < < < Davidson for MNDO-CIS met convergence criterion(^^b < < < ====== DONE: Davidson-CIS ===== < < < | i-th | e[a.u.] | e[eV] | dominant eigenvector coefficients (occ. -> vir.) | < Excitation energies: 1 3.351835e-01 9.120880e+00 -7.120188e-01 (3 -> 4) < Excitation energies: 2 3.604646e-01 9.808820e+00 5.156500e-01 (3 -> 5) < Excitation energies: 3 3.624373e-01 9.862499e+00 -6.139648e-01 (2 -> 5) < Excitation energies: 4 3.665358e-01 9.974026e+00 4.590291e-01 (2 -> 6) < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total dipole moment: 0 3.820607e-03 -9.002684e-03 -8.380005e-02 8.436879e-02 9.711017e-03 -2.288254e-02 -2.129985e-01 2.144441e-01 < Total dipole moment: 1 -4.016423e-02 7.312757e-03 -2.414350e-01 2.448622e-01 -1.020873e-01 1.858718e-02 -6.136667e-01 6.223778e-01 < Total dipole moment: 2 -2.306116e-01 8.182199e-02 -4.189657e-01 4.851894e-01 -5.861564e-01 2.079708e-01 -1.064905e+00 1.233229e+00 < Total dipole moment: 3 1.336935e-01 -3.338199e-02 -2.271000e-01 2.656364e-01 3.398151e-01 -8.484858e-02 -5.772307e-01 6.751806e-01 < Total dipole moment: 4 7.993588e-02 -2.562809e-02 -4.398256e-02 9.476819e-02 2.031768e-01 -6.514013e-02 -1.117925e-01 2.408768e-01 < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic dipole moment: 0 3.820607e-03 -9.001744e-03 -1.778139e-01 1.780826e-01 9.711017e-03 -2.288015e-02 -4.519580e-01 4.526409e-01 < Electronic dipole moment: 1 -4.016423e-02 7.313697e-03 -3.354489e-01 3.379240e-01 -1.020873e-01 1.858957e-02 -8.526262e-01 8.589172e-01 < Electronic dipole moment: 2 -2.306116e-01 8.182293e-02 -5.129795e-01 5.683526e-01 -5.861564e-01 2.079732e-01 -1.303864e+00 1.444609e+00 < Electronic dipole moment: 3 1.336935e-01 -3.338105e-02 -3.211138e-01 3.494315e-01 3.398151e-01 -8.484619e-02 -8.161901e-01 8.881664e-01 < Electronic dipole moment: 4 7.993588e-02 -2.562715e-02 -1.379964e-01 1.615225e-01 2.031768e-01 -6.513774e-02 -3.507520e-01 4.105493e-01 < < | from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Transition dipole moment: 0 -> 1 4.132553e-02 -2.831669e-02 1.750714e-01 1.820979e-01 1.050390e-01 -7.197385e-02 4.449873e-01 4.628467e-01 < Transition dipole moment: 0 -> 2 -3.812840e-01 -8.383885e-01 -7.083415e-01 1.161904e+00 -9.691275e-01 -2.130972e+00 -1.800425e+00 2.953266e+00 < Transition dipole moment: 0 -> 3 -9.273347e-01 6.982404e-01 -3.615470e-01 1.215815e+00 -2.357050e+00 1.774750e+00 -9.189609e-01 3.090293e+00 < Transition dipole moment: 0 -> 4 6.864589e-01 4.646073e-01 -8.923819e-01 1.217962e+00 1.744805e+00 1.180914e+00 -2.268209e+00 3.095751e+00 < < < ********** DONE: MNDO-CIS ********** < < > Error in mndo::Mndo::DoSCF: SCF did not met convergence criterion. maxIterationsSCF=50 > > key value pairs: > backtrace: > ../src/molds(+0x2a18f) [0x556de0cd918f] > ../src/molds(+0x2a302) [0x556de0cd9302] > ../src/molds(+0x1edc5) [0x556de0ccddc5] > ../src/molds(+0xf2e3f) [0x556de0da1e3f] > ../src/molds(+0xf3628) [0x556de0da2628] > ../src/molds(+0x29292) [0x556de0cd8292] > /lib/x86_64-linux-gnu/libc.so.6(__libc_start_main+0xea) [0x7f04e481ed0a] > ../src/molds(+0x2939a) [0x556de0cd839a] < >>>>> The MolDS finished normally! <<<<< > >>>>> The MolDS finished abnormally.............. <<<<< >>> C2H6 <<< MPI processes: 1 MKL_NUM_THREADS:1 OMP_NUM_THREADS:1 command: ../src/molds < c2h6_mndo_davidsonCIS_singlet.in > temp.dat command: diff c2h6_mndo_davidsonCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < < < < MNDO-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.315630e+00 -3.580040e+01 < Energy of MO: 1 occ -9.012459e-01 -2.452434e+01 < Energy of MO: 2 occ -5.665117e-01 -1.541569e+01 < Energy of MO: 3 occ -5.600988e-01 -1.524119e+01 < Energy of MO: 4 occ -4.863008e-01 -1.323303e+01 < Energy of MO: 5 occ -4.692403e-01 -1.276878e+01 < Energy of MO: 6 occ -4.631586e-01 -1.260329e+01 < Energy of MO: 7 unocc 1.376577e-01 3.745888e+00 < Energy of MO: 8 unocc 1.425368e-01 3.878655e+00 < Energy of MO: 9 unocc 1.581580e-01 4.303733e+00 < Energy of MO: 10 unocc 1.722615e-01 4.687511e+00 < Energy of MO: 11 unocc 1.780244e-01 4.844330e+00 < Energy of MO: 12 unocc 2.129567e-01 5.794894e+00 < Energy of MO: 13 unocc 2.198782e-01 5.983239e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.255203e+01 -3.415609e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.207380e+01 6.006635e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -1.995847e-02 -3.192655e-02 -1.222776e-02 3.958742e-02 -5.072938e-02 -8.114922e-02 -3.107987e-02 1.006212e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 7.728444e-03 -2.059097e-02 1.916641e-03 2.207692e-02 1.964375e-02 -5.233704e-02 4.871616e-03 5.611395e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -2.768691e-02 -1.133558e-02 -1.414440e-02 3.309267e-02 -7.037313e-02 -2.881219e-02 -3.595149e-02 8.411319e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 1.051891e-02 < Mulliken charge(SCF): 0 1 C 4.000000e+00 1.158409e-02 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.415141e-04 < Mulliken charge(SCF): 0 3 H 1.000000e+00 -7.292748e-03 < Mulliken charge(SCF): 0 4 H 1.000000e+00 -5.764821e-03 < Mulliken charge(SCF): 0 5 H 1.000000e+00 -5.526590e-03 < Mulliken charge(SCF): 0 6 H 1.000000e+00 -5.926177e-03 < Mulliken charge(SCF): 0 7 H 1.000000e+00 1.465817e-03 < < | [a.u.] | [Kcal/mol] | < Heats of formation: -2.736798e-02 -1.717367e+01 < < ********** DONE: MNDO-SCF ********** < < < ********** START: MNDO-CIS ********** < ----------- START: Calculation of the CIS matrix ----------- < ----------- DONE: Calculation of the CIS matrix ----------- < < ====== START: Davidson-CIS ===== < Davidson iter=0 < < Davidson iter=1 < < Davidson iter=2 < < Davidson iter=3 < < Davidson iter=4 < < Davidson iter=5 < < Davidson iter=6 < < Davidson iter=7 < < Davidson iter=8 < < Davidson iter=9 < < Davidson iter=10 < < Davidson iter=11 < < < < Davidson for MNDO-CIS met convergence criterion(^^b < < < ====== DONE: Davidson-CIS ===== < < < | i-th | e[a.u.] | e[eV] | dominant eigenvector coefficients (occ. -> vir.) | < Excitation energies: 1 3.011267e-01 8.194141e+00 6.653826e-01 (6 -> 7) < Excitation energies: 2 3.326270e-01 9.051315e+00 5.822900e-01 (5 -> 7) < Excitation energies: 3 3.369532e-01 9.169038e+00 -3.906344e-01 (6 -> 10) < Excitation energies: 4 3.393677e-01 9.234738e+00 4.965738e-01 (6 -> 8) < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total dipole moment: 0 -1.995847e-02 -3.192655e-02 -1.222776e-02 3.958742e-02 -5.072938e-02 -8.114922e-02 -3.107987e-02 1.006212e-01 < Total dipole moment: 1 -6.026322e-03 -2.770573e-02 -7.716075e-03 2.938472e-02 -1.531738e-02 -7.042096e-02 -1.961231e-02 7.468853e-02 < Total dipole moment: 2 3.322222e-03 -2.399805e-02 -5.333043e-03 2.480695e-02 8.444247e-03 -6.099696e-02 -1.355525e-02 6.305299e-02 < Total dipole moment: 3 3.653621e-02 -1.860627e-02 2.103779e-03 4.105501e-02 9.286581e-02 -4.729242e-02 5.347273e-03 1.043514e-01 < Total dipole moment: 4 3.620674e-02 -2.106365e-02 2.930635e-04 4.188903e-02 9.202836e-02 -5.353847e-02 7.448932e-04 1.064713e-01 < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic dipole moment: 0 7.728444e-03 -2.059097e-02 1.916641e-03 2.207692e-02 1.964375e-02 -5.233704e-02 4.871616e-03 5.611395e-02 < Electronic dipole moment: 1 2.166059e-02 -1.637015e-02 6.428326e-03 2.790137e-02 5.505574e-02 -4.160878e-02 1.633918e-02 7.091822e-02 < Electronic dipole moment: 2 3.100913e-02 -1.266246e-02 8.811358e-03 3.463444e-02 7.881737e-02 -3.218478e-02 2.239624e-02 8.803198e-02 < Electronic dipole moment: 3 6.422312e-02 -7.270683e-03 1.624818e-02 6.664440e-02 1.632389e-01 -1.848024e-02 4.129876e-02 1.693932e-01 < Electronic dipole moment: 4 6.389365e-02 -9.728068e-03 1.443746e-02 6.622291e-02 1.624015e-01 -2.472629e-02 3.669638e-02 1.683219e-01 < < | from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Transition dipole moment: 0 -> 1 -2.360388e-01 -2.256699e-01 -4.342440e-02 3.294342e-01 -5.999508e-01 -5.735959e-01 -1.103738e-01 8.373384e-01 < Transition dipole moment: 0 -> 2 -4.875580e-02 -3.176505e-02 -5.235532e-02 7.827660e-02 -1.239249e-01 -8.073871e-02 -1.330740e-01 1.989593e-01 < Transition dipole moment: 0 -> 3 -2.744886e-01 -2.689793e-01 -7.443261e-01 8.376844e-01 -6.976805e-01 -6.836774e-01 -1.891889e+00 2.129182e+00 < Transition dipole moment: 0 -> 4 3.996160e-01 5.793969e-01 -5.636634e-01 9.017262e-01 1.015723e+00 1.472680e+00 -1.432690e+00 2.291960e+00 < < < ********** DONE: MNDO-CIS ********** < < > Error in mndo::Mndo::DoSCF: SCF did not met convergence criterion. maxIterationsSCF=50 > > key value pairs: > backtrace: > ../src/molds(+0x2a18f) [0x558499ed618f] > ../src/molds(+0x2a302) [0x558499ed6302] > ../src/molds(+0x1edc5) [0x558499ecadc5] > ../src/molds(+0xf2e3f) [0x558499f9ee3f] > ../src/molds(+0xf3628) [0x558499f9f628] > ../src/molds(+0x29292) [0x558499ed5292] > /lib/x86_64-linux-gnu/libc.so.6(__libc_start_main+0xea) [0x7fafc3b0ed0a] > ../src/molds(+0x2939a) [0x558499ed539a] < >>>>> The MolDS finished normally! <<<<< > >>>>> The MolDS finished abnormally.............. <<<<< MPI processes: 1 MKL_NUM_THREADS:2 OMP_NUM_THREADS:2 command: ../src/molds < c2h6_mndo_davidsonCIS_singlet.in > temp.dat command: diff c2h6_mndo_davidsonCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < < < < MNDO-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.315630e+00 -3.580040e+01 < Energy of MO: 1 occ -9.012459e-01 -2.452434e+01 < Energy of MO: 2 occ -5.665117e-01 -1.541569e+01 < Energy of MO: 3 occ -5.600988e-01 -1.524119e+01 < Energy of MO: 4 occ -4.863008e-01 -1.323303e+01 < Energy of MO: 5 occ -4.692403e-01 -1.276878e+01 < Energy of MO: 6 occ -4.631586e-01 -1.260329e+01 < Energy of MO: 7 unocc 1.376577e-01 3.745888e+00 < Energy of MO: 8 unocc 1.425368e-01 3.878655e+00 < Energy of MO: 9 unocc 1.581580e-01 4.303733e+00 < Energy of MO: 10 unocc 1.722615e-01 4.687511e+00 < Energy of MO: 11 unocc 1.780244e-01 4.844330e+00 < Energy of MO: 12 unocc 2.129567e-01 5.794894e+00 < Energy of MO: 13 unocc 2.198782e-01 5.983239e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.255203e+01 -3.415609e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.207380e+01 6.006635e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -1.995847e-02 -3.192655e-02 -1.222776e-02 3.958742e-02 -5.072938e-02 -8.114922e-02 -3.107987e-02 1.006212e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 7.728444e-03 -2.059097e-02 1.916641e-03 2.207692e-02 1.964375e-02 -5.233704e-02 4.871616e-03 5.611395e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -2.768691e-02 -1.133558e-02 -1.414440e-02 3.309267e-02 -7.037313e-02 -2.881219e-02 -3.595149e-02 8.411319e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 1.051891e-02 < Mulliken charge(SCF): 0 1 C 4.000000e+00 1.158409e-02 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.415141e-04 < Mulliken charge(SCF): 0 3 H 1.000000e+00 -7.292748e-03 < Mulliken charge(SCF): 0 4 H 1.000000e+00 -5.764821e-03 < Mulliken charge(SCF): 0 5 H 1.000000e+00 -5.526590e-03 < Mulliken charge(SCF): 0 6 H 1.000000e+00 -5.926177e-03 < Mulliken charge(SCF): 0 7 H 1.000000e+00 1.465817e-03 < < | [a.u.] | [Kcal/mol] | < Heats of formation: -2.736798e-02 -1.717367e+01 < < ********** DONE: MNDO-SCF ********** < < < ********** START: MNDO-CIS ********** < ----------- START: Calculation of the CIS matrix ----------- < ----------- DONE: Calculation of the CIS matrix ----------- < < ====== START: Davidson-CIS ===== < Davidson iter=0 < < Davidson iter=1 < < Davidson iter=2 < < Davidson iter=3 < < Davidson iter=4 < < Davidson iter=5 < < Davidson iter=6 < < Davidson iter=7 < < Davidson iter=8 < < Davidson iter=9 < < Davidson iter=10 < < Davidson iter=11 < < < < Davidson for MNDO-CIS met convergence criterion(^^b < < < ====== DONE: Davidson-CIS ===== < < < | i-th | e[a.u.] | e[eV] | dominant eigenvector coefficients (occ. -> vir.) | < Excitation energies: 1 3.011267e-01 8.194141e+00 6.653826e-01 (6 -> 7) < Excitation energies: 2 3.326270e-01 9.051315e+00 5.822900e-01 (5 -> 7) < Excitation energies: 3 3.369532e-01 9.169038e+00 -3.906344e-01 (6 -> 10) < Excitation energies: 4 3.393677e-01 9.234738e+00 4.965738e-01 (6 -> 8) < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total dipole moment: 0 -1.995847e-02 -3.192655e-02 -1.222776e-02 3.958742e-02 -5.072938e-02 -8.114922e-02 -3.107987e-02 1.006212e-01 < Total dipole moment: 1 -6.026322e-03 -2.770573e-02 -7.716075e-03 2.938472e-02 -1.531738e-02 -7.042096e-02 -1.961231e-02 7.468853e-02 < Total dipole moment: 2 3.322222e-03 -2.399805e-02 -5.333043e-03 2.480695e-02 8.444247e-03 -6.099696e-02 -1.355525e-02 6.305299e-02 < Total dipole moment: 3 3.653621e-02 -1.860627e-02 2.103779e-03 4.105501e-02 9.286581e-02 -4.729242e-02 5.347273e-03 1.043514e-01 < Total dipole moment: 4 3.620674e-02 -2.106365e-02 2.930635e-04 4.188903e-02 9.202836e-02 -5.353847e-02 7.448932e-04 1.064713e-01 < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic dipole moment: 0 7.728444e-03 -2.059097e-02 1.916641e-03 2.207692e-02 1.964375e-02 -5.233704e-02 4.871616e-03 5.611395e-02 < Electronic dipole moment: 1 2.166059e-02 -1.637015e-02 6.428326e-03 2.790137e-02 5.505574e-02 -4.160878e-02 1.633918e-02 7.091822e-02 < Electronic dipole moment: 2 3.100913e-02 -1.266246e-02 8.811358e-03 3.463444e-02 7.881737e-02 -3.218478e-02 2.239624e-02 8.803198e-02 < Electronic dipole moment: 3 6.422312e-02 -7.270683e-03 1.624818e-02 6.664440e-02 1.632389e-01 -1.848024e-02 4.129876e-02 1.693932e-01 < Electronic dipole moment: 4 6.389365e-02 -9.728068e-03 1.443746e-02 6.622291e-02 1.624015e-01 -2.472629e-02 3.669638e-02 1.683219e-01 < < | from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Transition dipole moment: 0 -> 1 -2.360388e-01 -2.256699e-01 -4.342440e-02 3.294342e-01 -5.999508e-01 -5.735959e-01 -1.103738e-01 8.373384e-01 < Transition dipole moment: 0 -> 2 -4.875580e-02 -3.176505e-02 -5.235532e-02 7.827660e-02 -1.239249e-01 -8.073871e-02 -1.330740e-01 1.989593e-01 < Transition dipole moment: 0 -> 3 -2.744886e-01 -2.689793e-01 -7.443261e-01 8.376844e-01 -6.976805e-01 -6.836774e-01 -1.891889e+00 2.129182e+00 < Transition dipole moment: 0 -> 4 3.996160e-01 5.793969e-01 -5.636634e-01 9.017262e-01 1.015723e+00 1.472680e+00 -1.432690e+00 2.291960e+00 < < < ********** DONE: MNDO-CIS ********** < < > Error in mndo::Mndo::DoSCF: SCF did not met convergence criterion. maxIterationsSCF=50 > > key value pairs: > backtrace: > ../src/molds(+0x2a18f) [0x55b19843918f] > ../src/molds(+0x2a302) [0x55b198439302] > ../src/molds(+0x1edc5) [0x55b19842ddc5] > ../src/molds(+0xf2e3f) [0x55b198501e3f] > ../src/molds(+0xf3628) [0x55b198502628] > ../src/molds(+0x29292) [0x55b198438292] > /lib/x86_64-linux-gnu/libc.so.6(__libc_start_main+0xea) [0x7f9e50e56d0a] > ../src/molds(+0x2939a) [0x55b19843839a] < >>>>> The MolDS finished normally! <<<<< > >>>>> The MolDS finished abnormally.............. <<<<< MPI processes: 2 MKL_NUM_THREADS:4 OMP_NUM_THREADS:2 command: mpirun -np 2 ../src/molds c2h6_mndo_davidsonCIS_singlet.in > temp.dat command: diff c2h6_mndo_davidsonCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < < < < MNDO-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.315630e+00 -3.580040e+01 < Energy of MO: 1 occ -9.012459e-01 -2.452434e+01 < Energy of MO: 2 occ -5.665117e-01 -1.541569e+01 < Energy of MO: 3 occ -5.600988e-01 -1.524119e+01 < Energy of MO: 4 occ -4.863008e-01 -1.323303e+01 < Energy of MO: 5 occ -4.692403e-01 -1.276878e+01 < Energy of MO: 6 occ -4.631586e-01 -1.260329e+01 < Energy of MO: 7 unocc 1.376577e-01 3.745888e+00 < Energy of MO: 8 unocc 1.425368e-01 3.878655e+00 < Energy of MO: 9 unocc 1.581580e-01 4.303733e+00 < Energy of MO: 10 unocc 1.722615e-01 4.687511e+00 < Energy of MO: 11 unocc 1.780244e-01 4.844330e+00 < Energy of MO: 12 unocc 2.129567e-01 5.794894e+00 < Energy of MO: 13 unocc 2.198782e-01 5.983239e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.255203e+01 -3.415609e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.207380e+01 6.006635e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -1.995847e-02 -3.192655e-02 -1.222776e-02 3.958742e-02 -5.072938e-02 -8.114922e-02 -3.107987e-02 1.006212e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 7.728444e-03 -2.059097e-02 1.916641e-03 2.207692e-02 1.964375e-02 -5.233704e-02 4.871616e-03 5.611395e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -2.768691e-02 -1.133558e-02 -1.414440e-02 3.309267e-02 -7.037313e-02 -2.881219e-02 -3.595149e-02 8.411319e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 1.051891e-02 < Mulliken charge(SCF): 0 1 C 4.000000e+00 1.158409e-02 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.415141e-04 < Mulliken charge(SCF): 0 3 H 1.000000e+00 -7.292748e-03 < Mulliken charge(SCF): 0 4 H 1.000000e+00 -5.764821e-03 < Mulliken charge(SCF): 0 5 H 1.000000e+00 -5.526590e-03 < Mulliken charge(SCF): 0 6 H 1.000000e+00 -5.926177e-03 < Mulliken charge(SCF): 0 7 H 1.000000e+00 1.465817e-03 < < | [a.u.] | [Kcal/mol] | < Heats of formation: -2.736798e-02 -1.717367e+01 < < ********** DONE: MNDO-SCF ********** < < < ********** START: MNDO-CIS ********** < ----------- START: Calculation of the CIS matrix ----------- < ----------- DONE: Calculation of the CIS matrix ----------- < < ====== START: Davidson-CIS ===== < Davidson iter=0 < < Davidson iter=1 < < Davidson iter=2 < < Davidson iter=3 < < Davidson iter=4 < < Davidson iter=5 < < Davidson iter=6 < < Davidson iter=7 < < Davidson iter=8 < < Davidson iter=9 < < Davidson iter=10 < < Davidson iter=11 < < < < Davidson for MNDO-CIS met convergence criterion(^^b < < < ====== DONE: Davidson-CIS ===== < < < | i-th | e[a.u.] | e[eV] | dominant eigenvector coefficients (occ. -> vir.) | < Excitation energies: 1 3.011267e-01 8.194141e+00 6.653826e-01 (6 -> 7) < Excitation energies: 2 3.326270e-01 9.051315e+00 5.822900e-01 (5 -> 7) < Excitation energies: 3 3.369532e-01 9.169038e+00 -3.906344e-01 (6 -> 10) < Excitation energies: 4 3.393677e-01 9.234738e+00 4.965738e-01 (6 -> 8) < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total dipole moment: 0 -1.995847e-02 -3.192655e-02 -1.222776e-02 3.958742e-02 -5.072938e-02 -8.114922e-02 -3.107987e-02 1.006212e-01 < Total dipole moment: 1 -6.026322e-03 -2.770573e-02 -7.716075e-03 2.938472e-02 -1.531738e-02 -7.042096e-02 -1.961231e-02 7.468853e-02 < Total dipole moment: 2 3.322222e-03 -2.399805e-02 -5.333043e-03 2.480695e-02 8.444247e-03 -6.099696e-02 -1.355525e-02 6.305299e-02 < Total dipole moment: 3 3.653621e-02 -1.860627e-02 2.103779e-03 4.105501e-02 9.286581e-02 -4.729242e-02 5.347273e-03 1.043514e-01 < Total dipole moment: 4 3.620674e-02 -2.106365e-02 2.930635e-04 4.188903e-02 9.202836e-02 -5.353847e-02 7.448932e-04 1.064713e-01 < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic dipole moment: 0 7.728444e-03 -2.059097e-02 1.916641e-03 2.207692e-02 1.964375e-02 -5.233704e-02 4.871616e-03 5.611395e-02 < Electronic dipole moment: 1 2.166059e-02 -1.637015e-02 6.428326e-03 2.790137e-02 5.505574e-02 -4.160878e-02 1.633918e-02 7.091822e-02 < Electronic dipole moment: 2 3.100913e-02 -1.266246e-02 8.811358e-03 3.463444e-02 7.881737e-02 -3.218478e-02 2.239624e-02 8.803198e-02 < Electronic dipole moment: 3 6.422312e-02 -7.270683e-03 1.624818e-02 6.664440e-02 1.632389e-01 -1.848024e-02 4.129876e-02 1.693932e-01 < Electronic dipole moment: 4 6.389365e-02 -9.728068e-03 1.443746e-02 6.622291e-02 1.624015e-01 -2.472629e-02 3.669638e-02 1.683219e-01 < < | from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Transition dipole moment: 0 -> 1 -2.360388e-01 -2.256699e-01 -4.342440e-02 3.294342e-01 -5.999508e-01 -5.735959e-01 -1.103738e-01 8.373384e-01 < Transition dipole moment: 0 -> 2 -4.875580e-02 -3.176505e-02 -5.235532e-02 7.827660e-02 -1.239249e-01 -8.073871e-02 -1.330740e-01 1.989593e-01 < Transition dipole moment: 0 -> 3 -2.744886e-01 -2.689793e-01 -7.443261e-01 8.376844e-01 -6.976805e-01 -6.836774e-01 -1.891889e+00 2.129182e+00 < Transition dipole moment: 0 -> 4 3.996160e-01 5.793969e-01 -5.636634e-01 9.017262e-01 1.015723e+00 1.472680e+00 -1.432690e+00 2.291960e+00 < < < ********** DONE: MNDO-CIS ********** < < > Error in mndo::Mndo::DoSCF: SCF did not met convergence criterion. maxIterationsSCF=50 > > key value pairs: > backtrace: > ../src/molds(+0x2a18f) [0x563f4230d18f] > ../src/molds(+0x2a302) [0x563f4230d302] > ../src/molds(+0x1edc5) [0x563f42301dc5] > ../src/molds(+0xf2e3f) [0x563f423d5e3f] > ../src/molds(+0xf3628) [0x563f423d6628] > ../src/molds(+0x29292) [0x563f4230c292] > /lib/x86_64-linux-gnu/libc.so.6(__libc_start_main+0xea) [0x7f6fbae8ed0a] > ../src/molds(+0x2939a) [0x563f4230c39a] < >>>>> The MolDS finished normally! <<<<< > >>>>> The MolDS finished abnormally.............. <<<<< ------------------------------------------------ ---------- Test of MNDO/HF-Force ------------ ------------------------------------------------ >>> C2H6 <<< MPI processes: 1 MKL_NUM_THREADS:1 OMP_NUM_THREADS:1 command: ../src/molds < c2h6_mndo_force.in > temp.dat command: diff c2h6_mndo_force.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < < < < MNDO-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.315630e+00 -3.580040e+01 < Energy of MO: 1 occ -9.012459e-01 -2.452434e+01 < Energy of MO: 2 occ -5.665117e-01 -1.541569e+01 < Energy of MO: 3 occ -5.600988e-01 -1.524119e+01 < Energy of MO: 4 occ -4.863008e-01 -1.323303e+01 < Energy of MO: 5 occ -4.692403e-01 -1.276878e+01 < Energy of MO: 6 occ -4.631586e-01 -1.260329e+01 < Energy of MO: 7 unocc 1.376577e-01 3.745888e+00 < Energy of MO: 8 unocc 1.425368e-01 3.878655e+00 < Energy of MO: 9 unocc 1.581580e-01 4.303733e+00 < Energy of MO: 10 unocc 1.722615e-01 4.687511e+00 < Energy of MO: 11 unocc 1.780244e-01 4.844330e+00 < Energy of MO: 12 unocc 2.129567e-01 5.794894e+00 < Energy of MO: 13 unocc 2.198782e-01 5.983239e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.255203e+01 -3.415609e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.207380e+01 6.006635e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -1.995847e-02 -3.192655e-02 -1.222776e-02 3.958742e-02 -5.072938e-02 -8.114922e-02 -3.107987e-02 1.006212e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 7.728444e-03 -2.059097e-02 1.916641e-03 2.207692e-02 1.964375e-02 -5.233704e-02 4.871616e-03 5.611395e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -2.768691e-02 -1.133558e-02 -1.414440e-02 3.309267e-02 -7.037313e-02 -2.881219e-02 -3.595149e-02 8.411319e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 1.051891e-02 < Mulliken charge(SCF): 0 1 C 4.000000e+00 1.158409e-02 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.415141e-04 < Mulliken charge(SCF): 0 3 H 1.000000e+00 -7.292748e-03 < Mulliken charge(SCF): 0 4 H 1.000000e+00 -5.764821e-03 < Mulliken charge(SCF): 0 5 H 1.000000e+00 -5.526590e-03 < Mulliken charge(SCF): 0 6 H 1.000000e+00 -5.926177e-03 < Mulliken charge(SCF): 0 7 H 1.000000e+00 1.465817e-03 < < | [a.u.] | [Kcal/mol] | < Heats of formation: -2.736798e-02 -1.717367e+01 < < ********** DONE: MNDO-SCF ********** < < < < ========= Initial conditions < Energies: < | kind | [a.u.] | [eV] | < Core kinetic: 0.000000e+00 0.000000e+00 < Core repulsion: 2.207380e+01 6.006635e+02 < Electronic < (inc. core rep.): -1.255203e+01 -3.415609e+02 < Total: -1.255203e+01 -3.415609e+02 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 0.000000e+00 3.779452e-02 0.000000e+00 0.000000e+00 2.000000e-02 0.000000e+00 < Atom coordinates: 1 C 2.822873e+00 -2.834589e-02 3.779452e-03 1.493800e+00 -1.500000e-02 2.000000e-03 < Atom coordinates: 2 H -6.614042e-01 1.967394e+00 1.889726e-03 -3.500000e-01 1.041100e+00 1.000000e-03 < Atom coordinates: 3 H -6.956082e-01 -9.836025e-01 -1.738548e+00 -3.681000e-01 -5.205000e-01 -9.200000e-01 < Atom coordinates: 4 H -6.991987e-01 -9.841694e-01 1.703777e+00 -3.700000e-01 -5.208000e-01 9.016000e-01 < Atom coordinates: 5 H 3.499584e+00 9.826576e-01 -1.702076e+00 1.851900e+00 5.200000e-01 -9.007000e-01 < Atom coordinates: 6 H 3.458199e+00 9.902165e-01 1.719651e+00 1.830000e+00 5.240000e-01 9.100000e-01 < Atom coordinates: 7 H 3.514891e+00 -1.965504e+00 0.000000e+00 1.860000e+00 -1.040100e+00 0.000000e+00 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.409688e+00 4.008514e-03 9.965583e-04 7.459748e-01 2.121214e-03 5.273559e-04 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04 < < | i-th | atom type | px[a.u.] | py[a.u.] | pz[a.u.] | | px[u] | py[u] | pz[u] | [u] = [(g/Mol)*(angst/fs)] < Atom momenta: 0 C 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 < Atom momenta: 1 C 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 < Atom momenta: 2 H 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 < Atom momenta: 3 H 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 < Atom momenta: 4 H 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 < Atom momenta: 5 H 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 < Atom momenta: 6 H 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 < Atom momenta: 7 H 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 < < < ========== START: MD step 1 < ********** START: MNDO-SCF ********** < | RMS density | DIIS error | DIIS on/off | damping on/off | < < < < MNDO-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.315627e+00 -3.580032e+01 < Energy of MO: 1 occ -9.012452e-01 -2.452433e+01 < Energy of MO: 2 occ -5.665094e-01 -1.541563e+01 < Energy of MO: 3 occ -5.600986e-01 -1.524118e+01 < Energy of MO: 4 occ -4.863004e-01 -1.323301e+01 < Energy of MO: 5 occ -4.692394e-01 -1.276875e+01 < Energy of MO: 6 occ -4.631590e-01 -1.260330e+01 < Energy of MO: 7 unocc 1.376582e-01 3.745900e+00 < Energy of MO: 8 unocc 1.425356e-01 3.878622e+00 < Energy of MO: 9 unocc 1.581576e-01 4.303720e+00 < Energy of MO: 10 unocc 1.722617e-01 4.687518e+00 < Energy of MO: 11 unocc 1.780231e-01 4.844293e+00 < Energy of MO: 12 unocc 2.129557e-01 5.794866e+00 < Energy of MO: 13 unocc 2.198770e-01 5.983206e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.255204e+01 -3.415610e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.207377e+01 6.006626e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -1.994396e-02 -3.191437e-02 -1.222148e-02 3.956834e-02 -5.069250e-02 -8.111826e-02 -3.106391e-02 1.005727e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 7.737895e-03 -2.059066e-02 1.916390e-03 2.207992e-02 1.966777e-02 -5.233624e-02 4.870978e-03 5.612157e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -2.768185e-02 -1.132371e-02 -1.413787e-02 3.308158e-02 -7.036027e-02 -2.878202e-02 -3.593489e-02 8.408500e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 1.051590e-02 < Mulliken charge(SCF): 0 1 C 4.000000e+00 1.158620e-02 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.419801e-04 < Mulliken charge(SCF): 0 3 H 1.000000e+00 -7.291489e-03 < Mulliken charge(SCF): 0 4 H 1.000000e+00 -5.763795e-03 < Mulliken charge(SCF): 0 5 H 1.000000e+00 -5.527053e-03 < Mulliken charge(SCF): 0 6 H 1.000000e+00 -5.926698e-03 < Mulliken charge(SCF): 0 7 H 1.000000e+00 1.464960e-03 < < | [a.u.] | [Kcal/mol] | < Heats of formation: -2.736950e-02 -1.717462e+01 < < ********** DONE: MNDO-SCF ********** < < < Energies: < | kind | [a.u.] | [eV] | < Core kinetic: 1.518105e-06 4.131007e-05 < Core repulsion: 2.207377e+01 6.006626e+02 < Electronic < (inc. core rep.): -1.255204e+01 -3.415610e+02 < Total: -1.255203e+01 -3.415609e+02 < Error: 3.074803e-10 8.367031e-09 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C -1.346438e-06 3.779129e-02 -7.994196e-07 -7.125044e-07 1.999829e-02 -4.230346e-07 < Atom coordinates: 1 C 2.822874e+00 -2.834416e-02 3.779427e-03 1.493800e+00 -1.499908e-02 1.999987e-03 < Atom coordinates: 2 H -6.614193e-01 1.967415e+00 1.889507e-03 -3.500080e-01 1.041111e+00 9.998838e-04 < Atom coordinates: 3 H -6.956116e-01 -9.835933e-01 -1.738535e+00 -3.681018e-01 -5.204952e-01 -9.199931e-01 < Atom coordinates: 4 H -6.992056e-01 -9.841655e-01 1.703773e+00 -3.700037e-01 -5.207980e-01 9.015977e-01 < Atom coordinates: 5 H 3.499594e+00 9.826564e-01 -1.702076e+00 1.851905e+00 5.199994e-01 -9.006997e-01 < Atom coordinates: 6 H 3.458211e+00 9.902149e-01 1.719651e+00 1.830006e+00 5.239991e-01 9.100001e-01 < Atom coordinates: 7 H 3.514902e+00 -1.965518e+00 7.067718e-07 1.860006e+00 -1.040107e+00 3.740075e-07 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.409688e+00 4.008514e-03 9.965584e-04 7.459748e-01 2.121214e-03 5.273560e-04 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04 < < | i-th | atom type | px[a.u.] | py[a.u.] | pz[a.u.] | | px[u] | py[u] | pz[u] | [u] = [(g/Mol)*(angst/fs)] < Atom momenta: 0 C -3.422555e-04 -8.219721e-04 -2.031607e-04 -2.851799e-02 -6.848975e-02 -1.692809e-02 < Atom momenta: 1 C 1.799452e-04 4.411363e-04 -6.433154e-06 1.499369e-02 3.675710e-02 -5.360341e-04 < Atom momenta: 2 H -3.230062e-04 4.488039e-04 -4.681527e-06 -2.691407e-02 3.739599e-02 -3.900821e-04 < Atom momenta: 3 H -7.315361e-05 1.944090e-04 2.779349e-04 -6.095429e-03 1.619888e-02 2.315856e-02 < Atom momenta: 4 H -1.474126e-04 8.252957e-05 -9.362581e-05 -1.228296e-02 6.876668e-03 -7.801248e-03 < Atom momenta: 5 H 2.079936e-04 -2.503314e-05 1.259428e-05 1.733079e-02 -2.085853e-03 1.049402e-03 < Atom momenta: 6 H 2.558645e-04 -3.527015e-05 2.301679e-06 2.131958e-02 -2.938839e-03 1.917843e-04 < Atom momenta: 7 H 2.420246e-04 -2.846034e-04 1.507030e-05 2.016638e-02 -2.371420e-02 1.255713e-03 < < Time in [fs]: 0.050000 < ========== DONE: MD step 1 < < ========== START: MD step 2 < ********** START: MNDO-SCF ********** < | RMS density | DIIS error | DIIS on/off | damping on/off | < < < < MNDO-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.315619e+00 -3.580010e+01 < Energy of MO: 1 occ -9.012435e-01 -2.452428e+01 < Energy of MO: 2 occ -5.665028e-01 -1.541545e+01 < Energy of MO: 3 occ -5.600987e-01 -1.524118e+01 < Energy of MO: 4 occ -4.862995e-01 -1.323299e+01 < Energy of MO: 5 occ -4.692370e-01 -1.276869e+01 < Energy of MO: 6 occ -4.631612e-01 -1.260336e+01 < Energy of MO: 7 unocc 1.376600e-01 3.745948e+00 < Energy of MO: 8 unocc 1.425323e-01 3.878531e+00 < Energy of MO: 9 unocc 1.581566e-01 4.303695e+00 < Energy of MO: 10 unocc 1.722634e-01 4.687562e+00 < Energy of MO: 11 unocc 1.780197e-01 4.844201e+00 < Energy of MO: 12 unocc 2.129530e-01 5.794793e+00 < Energy of MO: 13 unocc 2.198736e-01 5.983114e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.255204e+01 -3.415611e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.207366e+01 6.006596e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -1.990033e-02 -3.188015e-02 -1.220413e-02 3.951339e-02 -5.058161e-02 -8.103128e-02 -3.101982e-02 1.004330e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 7.766349e-03 -2.059203e-02 1.914143e-03 2.209099e-02 1.974009e-02 -5.233974e-02 4.865268e-03 5.614972e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -2.766668e-02 -1.128812e-02 -1.411828e-02 3.304834e-02 -7.032171e-02 -2.869154e-02 -3.588509e-02 8.400051e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 1.051424e-02 < Mulliken charge(SCF): 0 1 C 4.000000e+00 1.158796e-02 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.402499e-04 < Mulliken charge(SCF): 0 3 H 1.000000e+00 -7.288986e-03 < Mulliken charge(SCF): 0 4 H 1.000000e+00 -5.762460e-03 < Mulliken charge(SCF): 0 5 H 1.000000e+00 -5.527013e-03 < Mulliken charge(SCF): 0 6 H 1.000000e+00 -5.926727e-03 < Mulliken charge(SCF): 0 7 H 1.000000e+00 1.462730e-03 < < | [a.u.] | [Kcal/mol] | < Heats of formation: -2.737405e-02 -1.717747e+01 < < ********** DONE: MNDO-SCF ********** < < < Energies: < | kind | [a.u.] | [eV] | < Core kinetic: 6.067769e-06 1.651137e-04 < Core repulsion: 2.207366e+01 6.006596e+02 < Electronic < (inc. core rep.): -1.255204e+01 -3.415611e+02 < Total: -1.255203e+01 -3.415609e+02 < Error: 1.227439e-09 3.340060e-08 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C -5.385926e-06 3.778159e-02 -3.197051e-06 -2.850109e-06 1.999316e-02 -1.691806e-06 < Atom coordinates: 1 C 2.822876e+00 -2.833895e-02 3.779351e-03 1.493801e+00 -1.499633e-02 1.999946e-03 < Atom coordinates: 2 H -6.614647e-01 1.967478e+00 1.888848e-03 -3.500321e-01 1.041145e+00 9.995353e-04 < Atom coordinates: 3 H -6.956219e-01 -9.835660e-01 -1.738496e+00 -3.681073e-01 -5.204807e-01 -9.199724e-01 < Atom coordinates: 4 H -6.992263e-01 -9.841539e-01 1.703760e+00 -3.700146e-01 -5.207918e-01 9.015907e-01 < Atom coordinates: 5 H 3.499623e+00 9.826529e-01 -1.702074e+00 1.851921e+00 5.199975e-01 -9.006987e-01 < Atom coordinates: 6 H 3.458247e+00 9.902099e-01 1.719651e+00 1.830025e+00 5.239965e-01 9.100002e-01 < Atom coordinates: 7 H 3.514936e+00 -1.965558e+00 2.826979e-06 1.860024e+00 -1.040128e+00 1.495973e-06 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.409688e+00 4.008515e-03 9.965587e-04 7.459748e-01 2.121215e-03 5.273562e-04 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04 < < | i-th | atom type | px[a.u.] | py[a.u.] | pz[a.u.] | | px[u] | py[u] | pz[u] | [u] = [(g/Mol)*(angst/fs)] < Atom momenta: 0 C -6.845407e-04 -1.643259e-03 -4.061683e-04 -5.703846e-02 -1.369224e-01 -3.384344e-02 < Atom momenta: 1 C 3.600057e-04 8.819803e-04 -1.284842e-05 2.999700e-02 7.348985e-02 -1.070578e-03 < Atom momenta: 2 H -6.457901e-04 8.970760e-04 -9.357704e-06 -5.380961e-02 7.474768e-02 -7.797184e-04 < Atom momenta: 3 H -1.463731e-04 3.886884e-04 5.556400e-04 -1.219634e-02 3.238695e-02 4.629798e-02 < Atom momenta: 4 H -2.948222e-04 1.650283e-04 -1.871807e-04 -2.456568e-02 1.375077e-02 -1.559659e-02 < Atom momenta: 5 H 4.159451e-04 -5.008169e-05 2.520958e-05 3.465808e-02 -4.172991e-03 2.100555e-03 < Atom momenta: 6 H 5.116743e-04 -7.056123e-05 4.567212e-06 4.263459e-02 -5.879422e-03 3.805570e-04 < Atom momenta: 7 H 4.839010e-04 -5.688709e-04 3.013833e-05 4.032042e-02 -4.740042e-02 2.511237e-03 < < Time in [fs]: 0.100000 < ========== DONE: MD step 2 < < ========== START: MD step 3 < ********** START: MNDO-SCF ********** < | RMS density | DIIS error | DIIS on/off | damping on/off | < < < < MNDO-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.315606e+00 -3.579974e+01 < Energy of MO: 1 occ -9.012407e-01 -2.452420e+01 < Energy of MO: 2 occ -5.664920e-01 -1.541515e+01 < Energy of MO: 3 occ -5.600991e-01 -1.524119e+01 < Energy of MO: 4 occ -4.862981e-01 -1.323295e+01 < Energy of MO: 5 occ -4.692330e-01 -1.276858e+01 < Energy of MO: 6 occ -4.631650e-01 -1.260346e+01 < Energy of MO: 7 unocc 1.376628e-01 3.746025e+00 < Energy of MO: 8 unocc 1.425265e-01 3.878375e+00 < Energy of MO: 9 unocc 1.581549e-01 4.303650e+00 < Energy of MO: 10 unocc 1.722659e-01 4.687632e+00 < Energy of MO: 11 unocc 1.780139e-01 4.844044e+00 < Energy of MO: 12 unocc 2.129484e-01 5.794667e+00 < Energy of MO: 13 unocc 2.198679e-01 5.982957e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.255205e+01 -3.415613e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.207347e+01 6.006546e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -1.982791e-02 -3.182373e-02 -1.217571e-02 3.942263e-02 -5.039752e-02 -8.088788e-02 -3.094757e-02 1.002023e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 7.813499e-03 -2.059490e-02 1.909934e-03 2.210992e-02 1.985994e-02 -5.234704e-02 4.854568e-03 5.619783e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -2.764140e-02 -1.122883e-02 -1.408564e-02 3.299302e-02 -7.025746e-02 -2.854084e-02 -3.580214e-02 8.385990e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 1.051524e-02 < Mulliken charge(SCF): 0 1 C 4.000000e+00 1.158948e-02 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.353358e-04 < Mulliken charge(SCF): 0 3 H 1.000000e+00 -7.285204e-03 < Mulliken charge(SCF): 0 4 H 1.000000e+00 -5.761028e-03 < Mulliken charge(SCF): 0 5 H 1.000000e+00 -5.526363e-03 < Mulliken charge(SCF): 0 6 H 1.000000e+00 -5.926109e-03 < Mulliken charge(SCF): 0 7 H 1.000000e+00 1.458647e-03 < < | [a.u.] | [Kcal/mol] | < Heats of formation: -2.738162e-02 -1.718222e+01 < < ********** DONE: MNDO-SCF ********** < < < Energies: < | kind | [a.u.] | [eV] | < Core kinetic: 1.363520e-05 3.710356e-04 < Core repulsion: 2.207347e+01 6.006546e+02 < Electronic < (inc. core rep.): -1.255205e+01 -3.415613e+02 < Total: -1.255203e+01 -3.415609e+02 < Error: 2.730806e-09 7.430960e-08 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C -1.211876e-05 3.776543e-02 -7.191113e-06 -6.412970e-06 1.998460e-02 -3.805373e-06 < Atom coordinates: 1 C 2.822879e+00 -2.833028e-02 3.779225e-03 1.493803e+00 -1.499174e-02 1.999880e-03 < Atom coordinates: 2 H -6.615404e-01 1.967583e+00 1.887751e-03 -3.500721e-01 1.041200e+00 9.989549e-04 < Atom coordinates: 3 H -6.956391e-01 -9.835204e-01 -1.738431e+00 -3.681163e-01 -5.204566e-01 -9.199379e-01 < Atom coordinates: 4 H -6.992609e-01 -9.841346e-01 1.703738e+00 -3.700329e-01 -5.207816e-01 9.015791e-01 < Atom coordinates: 5 H 3.499672e+00 9.826470e-01 -1.702071e+00 1.851946e+00 5.199944e-01 -9.006972e-01 < Atom coordinates: 6 H 3.458307e+00 9.902016e-01 1.719652e+00 1.830057e+00 5.239921e-01 9.100005e-01 < Atom coordinates: 7 H 3.514993e+00 -1.965624e+00 6.360303e-06 1.860054e+00 -1.040164e+00 3.365727e-06 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.409688e+00 4.008516e-03 9.965593e-04 7.459748e-01 2.121215e-03 5.273565e-04 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04 < < | i-th | atom type | px[a.u.] | py[a.u.] | pz[a.u.] | | px[u] | py[u] | pz[u] | [u] = [(g/Mol)*(angst/fs)] < Atom momenta: 0 C -1.026872e-03 -2.463200e-03 -6.088754e-04 -8.556277e-02 -2.052429e-01 -5.073374e-02 < Atom momenta: 1 C 5.402822e-04 1.322256e-03 -1.922701e-05 4.501830e-02 1.101752e-01 -1.602065e-03 < Atom momenta: 2 H -9.681329e-04 1.344294e-03 -1.402217e-05 -8.066840e-02 1.120115e-01 -1.168379e-03 < Atom momenta: 3 H -2.197258e-04 5.827134e-04 8.328883e-04 -1.830836e-02 4.855383e-02 6.939933e-02 < Atom momenta: 4 H -4.422285e-04 2.474698e-04 -2.805930e-04 -3.684811e-02 2.062009e-02 -2.338005e-02 < Atom momenta: 5 H 6.238153e-04 -7.516367e-05 3.786718e-05 5.197859e-02 -6.262914e-03 3.155233e-03 < Atom momenta: 6 H 7.673782e-04 -1.058967e-04 6.760201e-06 6.394078e-02 -8.823703e-03 5.632849e-04 < Atom momenta: 7 H 7.254836e-04 -8.524719e-04 4.520184e-05 6.044997e-02 -7.103110e-02 3.766384e-03 < < Time in [fs]: 0.150000 < ========== DONE: MD step 3 < < ========== START: MD step 4 < ********** START: MNDO-SCF ********** < | RMS density | DIIS error | DIIS on/off | damping on/off | < < < < MNDO-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.315587e+00 -3.579924e+01 < Energy of MO: 1 occ -9.012369e-01 -2.452410e+01 < Energy of MO: 2 occ -5.664768e-01 -1.541474e+01 < Energy of MO: 3 occ -5.600996e-01 -1.524121e+01 < Energy of MO: 4 occ -4.862962e-01 -1.323290e+01 < Energy of MO: 5 occ -4.692276e-01 -1.276844e+01 < Energy of MO: 6 occ -4.631702e-01 -1.260360e+01 < Energy of MO: 7 unocc 1.376667e-01 3.746131e+00 < Energy of MO: 8 unocc 1.425185e-01 3.878158e+00 < Energy of MO: 9 unocc 1.581526e-01 4.303585e+00 < Energy of MO: 10 unocc 1.722695e-01 4.687729e+00 < Energy of MO: 11 unocc 1.780058e-01 4.843824e+00 < Energy of MO: 12 unocc 2.129419e-01 5.794491e+00 < Energy of MO: 13 unocc 2.198598e-01 5.982737e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.255206e+01 -3.415616e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.207322e+01 6.006477e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -1.972634e-02 -3.174384e-02 -1.213537e-02 3.929461e-02 -5.013936e-02 -8.068480e-02 -3.084503e-02 9.987697e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 7.879696e-03 -2.059793e-02 1.904624e-03 2.213576e-02 2.002819e-02 -5.235472e-02 4.841073e-03 5.626350e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -2.760603e-02 -1.114591e-02 -1.403999e-02 3.291574e-02 -7.016755e-02 -2.833008e-02 -3.568610e-02 8.366348e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 1.051733e-02 < Mulliken charge(SCF): 0 1 C 4.000000e+00 1.159016e-02 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.288512e-04 < Mulliken charge(SCF): 0 3 H 1.000000e+00 -7.280529e-03 < Mulliken charge(SCF): 0 4 H 1.000000e+00 -5.759386e-03 < Mulliken charge(SCF): 0 5 H 1.000000e+00 -5.525196e-03 < Mulliken charge(SCF): 0 6 H 1.000000e+00 -5.925009e-03 < Mulliken charge(SCF): 0 7 H 1.000000e+00 1.453776e-03 < < | [a.u.] | [Kcal/mol] | < Heats of formation: -2.739219e-02 -1.718885e+01 < < ********** DONE: MNDO-SCF ********** < < < Energies: < | kind | [a.u.] | [eV] | < Core kinetic: 2.419743e-05 6.584509e-04 < Core repulsion: 2.207322e+01 6.006477e+02 < Electronic < (inc. core rep.): -1.255206e+01 -3.415616e+02 < Total: -1.255203e+01 -3.415609e+02 < Error: 4.810836e-09 1.309106e-07 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C -2.154536e-05 3.774283e-02 -1.277866e-05 -1.140132e-05 1.997264e-02 -6.762174e-06 < Atom coordinates: 1 C 2.822884e+00 -2.831814e-02 3.779049e-03 1.493806e+00 -1.498532e-02 1.999786e-03 < Atom coordinates: 2 H -6.616464e-01 1.967730e+00 1.886218e-03 -3.501282e-01 1.041278e+00 9.981434e-04 < Atom coordinates: 3 H -6.956631e-01 -9.834567e-01 -1.738340e+00 -3.681291e-01 -5.204229e-01 -9.198897e-01 < Atom coordinates: 4 H -6.993093e-01 -9.841075e-01 1.703707e+00 -3.700585e-01 -5.207672e-01 9.015629e-01 < Atom coordinates: 5 H 3.499740e+00 9.826388e-01 -1.702067e+00 1.851983e+00 5.199901e-01 -9.006950e-01 < Atom coordinates: 6 H 3.458391e+00 9.901900e-01 1.719653e+00 1.830102e+00 5.239860e-01 9.100009e-01 < Atom coordinates: 7 H 3.515072e+00 -1.965717e+00 1.130622e-05 1.860096e+00 -1.040213e+00 5.982992e-06 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.409688e+00 4.008518e-03 9.965602e-04 7.459748e-01 2.121216e-03 5.273569e-04 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04 < < | i-th | atom type | px[a.u.] | py[a.u.] | pz[a.u.] | | px[u] | py[u] | pz[u] | [u] = [(g/Mol)*(angst/fs)] < Atom momenta: 0 C -1.369271e-03 -3.281121e-03 -8.111308e-04 -1.140927e-01 -2.733951e-01 -6.758641e-02 < Atom momenta: 1 C 7.208825e-04 1.761677e-03 -2.555064e-05 6.006659e-02 1.467894e-01 -2.128974e-03 < Atom momenta: 2 H -1.289815e-03 1.789931e-03 -1.866919e-05 -1.074721e-01 1.491437e-01 -1.555586e-03 < Atom momenta: 3 H -2.932789e-04 7.763561e-04 1.109451e-03 -2.443708e-02 6.468885e-02 9.244353e-02 < Atom momenta: 4 H -5.896299e-04 3.298246e-04 -3.737913e-04 -4.913014e-02 2.748220e-02 -3.114567e-02 < Atom momenta: 5 H 8.315638e-04 -1.002957e-04 5.058840e-05 6.928896e-02 -8.357005e-03 4.215212e-03 < Atom momenta: 6 H 1.022923e-03 -1.412986e-04 8.844178e-06 8.523371e-02 -1.177352e-02 7.369296e-04 < Atom momenta: 7 H 9.666255e-04 -1.135073e-03 6.025859e-05 8.054280e-02 -9.457846e-02 5.020968e-03 < < Time in [fs]: 0.200000 < ========== DONE: MD step 4 < < ========== START: MD step 5 < ********** START: MNDO-SCF ********** < | RMS density | DIIS error | DIIS on/off | damping on/off | < < < < MNDO-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.315563e+00 -3.579859e+01 < Energy of MO: 1 occ -9.012320e-01 -2.452397e+01 < Energy of MO: 2 occ -5.664574e-01 -1.541421e+01 < Energy of MO: 3 occ -5.601002e-01 -1.524122e+01 < Energy of MO: 4 occ -4.862939e-01 -1.323284e+01 < Energy of MO: 5 occ -4.692206e-01 -1.276824e+01 < Energy of MO: 6 occ -4.631768e-01 -1.260378e+01 < Energy of MO: 7 unocc 1.376717e-01 3.746267e+00 < Energy of MO: 8 unocc 1.425082e-01 3.877877e+00 < Energy of MO: 9 unocc 1.581496e-01 4.303503e+00 < Energy of MO: 10 unocc 1.722741e-01 4.687854e+00 < Energy of MO: 11 unocc 1.779955e-01 4.843542e+00 < Energy of MO: 12 unocc 2.129337e-01 5.794266e+00 < Energy of MO: 13 unocc 2.198494e-01 5.982456e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.255207e+01 -3.415620e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.207289e+01 6.006388e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -1.959590e-02 -3.164127e-02 -1.208358e-02 3.913033e-02 -4.980782e-02 -8.042411e-02 -3.071341e-02 9.945939e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 7.964691e-03 -2.060183e-02 1.897777e-03 2.216919e-02 2.024423e-02 -5.236464e-02 4.823668e-03 5.634848e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -2.756059e-02 -1.103944e-02 -1.398136e-02 3.281667e-02 -7.005204e-02 -2.805948e-02 -3.553708e-02 8.341167e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 1.052017e-02 < Mulliken charge(SCF): 0 1 C 4.000000e+00 1.159094e-02 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.204548e-04 < Mulliken charge(SCF): 0 3 H 1.000000e+00 -7.274550e-03 < Mulliken charge(SCF): 0 4 H 1.000000e+00 -5.757310e-03 < Mulliken charge(SCF): 0 5 H 1.000000e+00 -5.523667e-03 < Mulliken charge(SCF): 0 6 H 1.000000e+00 -5.923564e-03 < Mulliken charge(SCF): 0 7 H 1.000000e+00 1.447526e-03 < < | [a.u.] | [Kcal/mol] | < Heats of formation: -2.740571e-02 -1.719734e+01 < < ********** DONE: MNDO-SCF ********** < < < Energies: < | kind | [a.u.] | [eV] | < Core kinetic: 3.772241e-05 1.026487e-03 < Core repulsion: 2.207289e+01 6.006388e+02 < Electronic < (inc. core rep.): -1.255207e+01 -3.415620e+02 < Total: -1.255203e+01 -3.415609e+02 < Error: 7.500400e-09 2.040979e-07 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C -3.366638e-05 3.771380e-02 -1.995552e-05 -1.781548e-05 1.995728e-02 -1.056001e-05 < Atom coordinates: 1 C 2.822891e+00 -2.830255e-02 3.778823e-03 1.493809e+00 -1.497707e-02 1.999667e-03 < Atom coordinates: 2 H -6.617824e-01 1.967919e+00 1.884249e-03 -3.502002e-01 1.041378e+00 9.971017e-04 < Atom coordinates: 3 H -6.956941e-01 -9.833748e-01 -1.738223e+00 -3.681455e-01 -5.203795e-01 -9.198278e-01 < Atom coordinates: 4 H -6.993715e-01 -9.840727e-01 1.703667e+00 -3.700915e-01 -5.207488e-01 9.015420e-01 < Atom coordinates: 5 H 3.499828e+00 9.826282e-01 -1.702062e+00 1.852029e+00 5.199845e-01 -9.006922e-01 < Atom coordinates: 6 H 3.458499e+00 9.901751e-01 1.719653e+00 1.830159e+00 5.239781e-01 9.100014e-01 < Atom coordinates: 7 H 3.515174e+00 -1.965837e+00 1.766398e-05 1.860150e+00 -1.040276e+00 9.347373e-06 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.409688e+00 4.008520e-03 9.965612e-04 7.459748e-01 2.121217e-03 5.273575e-04 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04 < < | i-th | atom type | px[a.u.] | py[a.u.] | pz[a.u.] | | px[u] | py[u] | pz[u] | [u] = [(g/Mol)*(angst/fs)] < Atom momenta: 0 C -1.711762e-03 -4.096345e-03 -1.012783e-03 -1.426303e-01 -3.413225e-01 -8.438880e-02 < Atom momenta: 1 C 9.019174e-04 2.199955e-03 -3.180134e-05 7.515108e-02 1.833084e-01 -2.649805e-03 < Atom momenta: 2 H -1.610616e-03 2.233461e-03 -2.329332e-05 -1.342024e-01 1.861002e-01 -1.940886e-03 < Atom momenta: 3 H -3.670988e-04 9.694879e-04 1.385098e-03 -3.058803e-02 8.078131e-02 1.154115e-01 < Atom momenta: 4 H -7.370246e-04 4.120626e-04 -4.667046e-04 -6.141161e-02 3.433458e-02 -3.888755e-02 < Atom momenta: 5 H 1.039149e-03 -1.254935e-04 6.339445e-05 8.658572e-02 -1.045658e-02 5.282259e-03 < Atom momenta: 6 H 1.278255e-03 -1.767884e-04 1.078289e-05 1.065089e-01 -1.473066e-02 8.984705e-04 < Atom momenta: 7 H 1.207180e-03 -1.416341e-03 7.530629e-05 1.005867e-01 -1.180147e-01 6.274798e-03 < < Time in [fs]: 0.250000 < ========== DONE: MD step 5 < ********** DONE: Molecular dynamics ********** > Error in mndo::Mndo::DoSCF: SCF did not met convergence criterion. maxIterationsSCF=50 > > key value pairs: > backtrace: > ../src/molds(+0x2a18f) [0x55f514f2b18f] > ../src/molds(+0x2a302) [0x55f514f2b302] > ../src/molds(+0x1edc5) [0x55f514f1fdc5] > ../src/molds(+0xdbbcd) [0x55f514fdcbcd] > ../src/molds(+0xf305a) [0x55f514ff405a] > ../src/molds(+0xf3640) [0x55f514ff4640] > ../src/molds(+0x29292) [0x55f514f2a292] > /lib/x86_64-linux-gnu/libc.so.6(__libc_start_main+0xea) [0x7f70b8646d0a] > ../src/molds(+0x2939a) [0x55f514f2a39a] < >>>>> The MolDS finished normally! <<<<< > >>>>> The MolDS finished abnormally.............. <<<<< MPI processes: 1 MKL_NUM_THREADS:2 OMP_NUM_THREADS:2 command: ../src/molds < c2h6_mndo_force.in > temp.dat command: diff c2h6_mndo_force.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < < < < MNDO-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.315630e+00 -3.580040e+01 < Energy of MO: 1 occ -9.012459e-01 -2.452434e+01 < Energy of MO: 2 occ -5.665117e-01 -1.541569e+01 < Energy of MO: 3 occ -5.600988e-01 -1.524119e+01 < Energy of MO: 4 occ -4.863008e-01 -1.323303e+01 < Energy of MO: 5 occ -4.692403e-01 -1.276878e+01 < Energy of MO: 6 occ -4.631586e-01 -1.260329e+01 < Energy of MO: 7 unocc 1.376577e-01 3.745888e+00 < Energy of MO: 8 unocc 1.425368e-01 3.878655e+00 < Energy of MO: 9 unocc 1.581580e-01 4.303733e+00 < Energy of MO: 10 unocc 1.722615e-01 4.687511e+00 < Energy of MO: 11 unocc 1.780244e-01 4.844330e+00 < Energy of MO: 12 unocc 2.129567e-01 5.794894e+00 < Energy of MO: 13 unocc 2.198782e-01 5.983239e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.255203e+01 -3.415609e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.207380e+01 6.006635e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -1.995847e-02 -3.192655e-02 -1.222776e-02 3.958742e-02 -5.072938e-02 -8.114922e-02 -3.107987e-02 1.006212e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 7.728444e-03 -2.059097e-02 1.916641e-03 2.207692e-02 1.964375e-02 -5.233704e-02 4.871616e-03 5.611395e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -2.768691e-02 -1.133558e-02 -1.414440e-02 3.309267e-02 -7.037313e-02 -2.881219e-02 -3.595149e-02 8.411319e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 1.051891e-02 < Mulliken charge(SCF): 0 1 C 4.000000e+00 1.158409e-02 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.415141e-04 < Mulliken charge(SCF): 0 3 H 1.000000e+00 -7.292748e-03 < Mulliken charge(SCF): 0 4 H 1.000000e+00 -5.764821e-03 < Mulliken charge(SCF): 0 5 H 1.000000e+00 -5.526590e-03 < Mulliken charge(SCF): 0 6 H 1.000000e+00 -5.926177e-03 < Mulliken charge(SCF): 0 7 H 1.000000e+00 1.465817e-03 < < | [a.u.] | [Kcal/mol] | < Heats of formation: -2.736798e-02 -1.717367e+01 < < ********** DONE: MNDO-SCF ********** < < < < ========= Initial conditions < Energies: < | kind | [a.u.] | [eV] | < Core kinetic: 0.000000e+00 0.000000e+00 < Core repulsion: 2.207380e+01 6.006635e+02 < Electronic < (inc. core rep.): -1.255203e+01 -3.415609e+02 < Total: -1.255203e+01 -3.415609e+02 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 0.000000e+00 3.779452e-02 0.000000e+00 0.000000e+00 2.000000e-02 0.000000e+00 < Atom coordinates: 1 C 2.822873e+00 -2.834589e-02 3.779452e-03 1.493800e+00 -1.500000e-02 2.000000e-03 < Atom coordinates: 2 H -6.614042e-01 1.967394e+00 1.889726e-03 -3.500000e-01 1.041100e+00 1.000000e-03 < Atom coordinates: 3 H -6.956082e-01 -9.836025e-01 -1.738548e+00 -3.681000e-01 -5.205000e-01 -9.200000e-01 < Atom coordinates: 4 H -6.991987e-01 -9.841694e-01 1.703777e+00 -3.700000e-01 -5.208000e-01 9.016000e-01 < Atom coordinates: 5 H 3.499584e+00 9.826576e-01 -1.702076e+00 1.851900e+00 5.200000e-01 -9.007000e-01 < Atom coordinates: 6 H 3.458199e+00 9.902165e-01 1.719651e+00 1.830000e+00 5.240000e-01 9.100000e-01 < Atom coordinates: 7 H 3.514891e+00 -1.965504e+00 0.000000e+00 1.860000e+00 -1.040100e+00 0.000000e+00 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.409688e+00 4.008514e-03 9.965583e-04 7.459748e-01 2.121214e-03 5.273559e-04 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04 < < | i-th | atom type | px[a.u.] | py[a.u.] | pz[a.u.] | | px[u] | py[u] | pz[u] | [u] = [(g/Mol)*(angst/fs)] < Atom momenta: 0 C 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 < Atom momenta: 1 C 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 < Atom momenta: 2 H 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 < Atom momenta: 3 H 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 < Atom momenta: 4 H 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 < Atom momenta: 5 H 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 < Atom momenta: 6 H 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 < Atom momenta: 7 H 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 < < < ========== START: MD step 1 < ********** START: MNDO-SCF ********** < | RMS density | DIIS error | DIIS on/off | damping on/off | < < < < MNDO-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.315627e+00 -3.580032e+01 < Energy of MO: 1 occ -9.012452e-01 -2.452433e+01 < Energy of MO: 2 occ -5.665094e-01 -1.541563e+01 < Energy of MO: 3 occ -5.600986e-01 -1.524118e+01 < Energy of MO: 4 occ -4.863004e-01 -1.323301e+01 < Energy of MO: 5 occ -4.692394e-01 -1.276875e+01 < Energy of MO: 6 occ -4.631590e-01 -1.260330e+01 < Energy of MO: 7 unocc 1.376582e-01 3.745900e+00 < Energy of MO: 8 unocc 1.425356e-01 3.878622e+00 < Energy of MO: 9 unocc 1.581576e-01 4.303720e+00 < Energy of MO: 10 unocc 1.722617e-01 4.687518e+00 < Energy of MO: 11 unocc 1.780231e-01 4.844293e+00 < Energy of MO: 12 unocc 2.129557e-01 5.794866e+00 < Energy of MO: 13 unocc 2.198770e-01 5.983206e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.255204e+01 -3.415610e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.207377e+01 6.006626e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -1.994396e-02 -3.191437e-02 -1.222148e-02 3.956834e-02 -5.069250e-02 -8.111826e-02 -3.106391e-02 1.005727e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 7.737895e-03 -2.059066e-02 1.916390e-03 2.207992e-02 1.966777e-02 -5.233624e-02 4.870978e-03 5.612157e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -2.768185e-02 -1.132371e-02 -1.413787e-02 3.308158e-02 -7.036027e-02 -2.878202e-02 -3.593489e-02 8.408500e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 1.051590e-02 < Mulliken charge(SCF): 0 1 C 4.000000e+00 1.158620e-02 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.419801e-04 < Mulliken charge(SCF): 0 3 H 1.000000e+00 -7.291489e-03 < Mulliken charge(SCF): 0 4 H 1.000000e+00 -5.763795e-03 < Mulliken charge(SCF): 0 5 H 1.000000e+00 -5.527053e-03 < Mulliken charge(SCF): 0 6 H 1.000000e+00 -5.926698e-03 < Mulliken charge(SCF): 0 7 H 1.000000e+00 1.464960e-03 < < | [a.u.] | [Kcal/mol] | < Heats of formation: -2.736950e-02 -1.717462e+01 < < ********** DONE: MNDO-SCF ********** < < < Energies: < | kind | [a.u.] | [eV] | < Core kinetic: 1.518105e-06 4.131007e-05 < Core repulsion: 2.207377e+01 6.006626e+02 < Electronic < (inc. core rep.): -1.255204e+01 -3.415610e+02 < Total: -1.255203e+01 -3.415609e+02 < Error: 3.074803e-10 8.367031e-09 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C -1.346438e-06 3.779129e-02 -7.994196e-07 -7.125044e-07 1.999829e-02 -4.230346e-07 < Atom coordinates: 1 C 2.822874e+00 -2.834416e-02 3.779427e-03 1.493800e+00 -1.499908e-02 1.999987e-03 < Atom coordinates: 2 H -6.614193e-01 1.967415e+00 1.889507e-03 -3.500080e-01 1.041111e+00 9.998838e-04 < Atom coordinates: 3 H -6.956116e-01 -9.835933e-01 -1.738535e+00 -3.681018e-01 -5.204952e-01 -9.199931e-01 < Atom coordinates: 4 H -6.992056e-01 -9.841655e-01 1.703773e+00 -3.700037e-01 -5.207980e-01 9.015977e-01 < Atom coordinates: 5 H 3.499594e+00 9.826564e-01 -1.702076e+00 1.851905e+00 5.199994e-01 -9.006997e-01 < Atom coordinates: 6 H 3.458211e+00 9.902149e-01 1.719651e+00 1.830006e+00 5.239991e-01 9.100001e-01 < Atom coordinates: 7 H 3.514902e+00 -1.965518e+00 7.067718e-07 1.860006e+00 -1.040107e+00 3.740075e-07 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.409688e+00 4.008514e-03 9.965584e-04 7.459748e-01 2.121214e-03 5.273560e-04 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04 < < | i-th | atom type | px[a.u.] | py[a.u.] | pz[a.u.] | | px[u] | py[u] | pz[u] | [u] = [(g/Mol)*(angst/fs)] < Atom momenta: 0 C -3.422555e-04 -8.219721e-04 -2.031607e-04 -2.851799e-02 -6.848975e-02 -1.692809e-02 < Atom momenta: 1 C 1.799452e-04 4.411363e-04 -6.433154e-06 1.499369e-02 3.675710e-02 -5.360341e-04 < Atom momenta: 2 H -3.230062e-04 4.488039e-04 -4.681527e-06 -2.691407e-02 3.739599e-02 -3.900821e-04 < Atom momenta: 3 H -7.315361e-05 1.944090e-04 2.779349e-04 -6.095429e-03 1.619888e-02 2.315856e-02 < Atom momenta: 4 H -1.474126e-04 8.252957e-05 -9.362581e-05 -1.228296e-02 6.876668e-03 -7.801248e-03 < Atom momenta: 5 H 2.079936e-04 -2.503314e-05 1.259428e-05 1.733079e-02 -2.085853e-03 1.049402e-03 < Atom momenta: 6 H 2.558645e-04 -3.527015e-05 2.301679e-06 2.131958e-02 -2.938839e-03 1.917843e-04 < Atom momenta: 7 H 2.420246e-04 -2.846034e-04 1.507030e-05 2.016638e-02 -2.371420e-02 1.255713e-03 < < Time in [fs]: 0.050000 < ========== DONE: MD step 1 < < ========== START: MD step 2 < ********** START: MNDO-SCF ********** < | RMS density | DIIS error | DIIS on/off | damping on/off | < < < < MNDO-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.315619e+00 -3.580010e+01 < Energy of MO: 1 occ -9.012435e-01 -2.452428e+01 < Energy of MO: 2 occ -5.665028e-01 -1.541545e+01 < Energy of MO: 3 occ -5.600987e-01 -1.524118e+01 < Energy of MO: 4 occ -4.862995e-01 -1.323299e+01 < Energy of MO: 5 occ -4.692370e-01 -1.276869e+01 < Energy of MO: 6 occ -4.631612e-01 -1.260336e+01 < Energy of MO: 7 unocc 1.376600e-01 3.745948e+00 < Energy of MO: 8 unocc 1.425323e-01 3.878531e+00 < Energy of MO: 9 unocc 1.581566e-01 4.303695e+00 < Energy of MO: 10 unocc 1.722634e-01 4.687562e+00 < Energy of MO: 11 unocc 1.780197e-01 4.844201e+00 < Energy of MO: 12 unocc 2.129530e-01 5.794793e+00 < Energy of MO: 13 unocc 2.198736e-01 5.983114e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.255204e+01 -3.415611e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.207366e+01 6.006596e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -1.990033e-02 -3.188015e-02 -1.220413e-02 3.951339e-02 -5.058161e-02 -8.103128e-02 -3.101982e-02 1.004330e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 7.766349e-03 -2.059203e-02 1.914143e-03 2.209099e-02 1.974009e-02 -5.233974e-02 4.865268e-03 5.614972e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -2.766668e-02 -1.128812e-02 -1.411828e-02 3.304834e-02 -7.032171e-02 -2.869154e-02 -3.588509e-02 8.400051e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 1.051424e-02 < Mulliken charge(SCF): 0 1 C 4.000000e+00 1.158796e-02 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.402499e-04 < Mulliken charge(SCF): 0 3 H 1.000000e+00 -7.288986e-03 < Mulliken charge(SCF): 0 4 H 1.000000e+00 -5.762460e-03 < Mulliken charge(SCF): 0 5 H 1.000000e+00 -5.527013e-03 < Mulliken charge(SCF): 0 6 H 1.000000e+00 -5.926727e-03 < Mulliken charge(SCF): 0 7 H 1.000000e+00 1.462730e-03 < < | [a.u.] | [Kcal/mol] | < Heats of formation: -2.737405e-02 -1.717747e+01 < < ********** DONE: MNDO-SCF ********** < < < Energies: < | kind | [a.u.] | [eV] | < Core kinetic: 6.067769e-06 1.651137e-04 < Core repulsion: 2.207366e+01 6.006596e+02 < Electronic < (inc. core rep.): -1.255204e+01 -3.415611e+02 < Total: -1.255203e+01 -3.415609e+02 < Error: 1.227439e-09 3.340060e-08 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C -5.385926e-06 3.778159e-02 -3.197051e-06 -2.850109e-06 1.999316e-02 -1.691806e-06 < Atom coordinates: 1 C 2.822876e+00 -2.833895e-02 3.779351e-03 1.493801e+00 -1.499633e-02 1.999946e-03 < Atom coordinates: 2 H -6.614647e-01 1.967478e+00 1.888848e-03 -3.500321e-01 1.041145e+00 9.995353e-04 < Atom coordinates: 3 H -6.956219e-01 -9.835660e-01 -1.738496e+00 -3.681073e-01 -5.204807e-01 -9.199724e-01 < Atom coordinates: 4 H -6.992263e-01 -9.841539e-01 1.703760e+00 -3.700146e-01 -5.207918e-01 9.015907e-01 < Atom coordinates: 5 H 3.499623e+00 9.826529e-01 -1.702074e+00 1.851921e+00 5.199975e-01 -9.006987e-01 < Atom coordinates: 6 H 3.458247e+00 9.902099e-01 1.719651e+00 1.830025e+00 5.239965e-01 9.100002e-01 < Atom coordinates: 7 H 3.514936e+00 -1.965558e+00 2.826979e-06 1.860024e+00 -1.040128e+00 1.495973e-06 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.409688e+00 4.008515e-03 9.965587e-04 7.459748e-01 2.121215e-03 5.273562e-04 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04 < < | i-th | atom type | px[a.u.] | py[a.u.] | pz[a.u.] | | px[u] | py[u] | pz[u] | [u] = [(g/Mol)*(angst/fs)] < Atom momenta: 0 C -6.845407e-04 -1.643259e-03 -4.061683e-04 -5.703846e-02 -1.369224e-01 -3.384344e-02 < Atom momenta: 1 C 3.600057e-04 8.819803e-04 -1.284842e-05 2.999700e-02 7.348985e-02 -1.070578e-03 < Atom momenta: 2 H -6.457901e-04 8.970760e-04 -9.357704e-06 -5.380961e-02 7.474768e-02 -7.797184e-04 < Atom momenta: 3 H -1.463731e-04 3.886884e-04 5.556400e-04 -1.219634e-02 3.238695e-02 4.629798e-02 < Atom momenta: 4 H -2.948222e-04 1.650283e-04 -1.871807e-04 -2.456568e-02 1.375077e-02 -1.559659e-02 < Atom momenta: 5 H 4.159451e-04 -5.008169e-05 2.520958e-05 3.465808e-02 -4.172991e-03 2.100555e-03 < Atom momenta: 6 H 5.116743e-04 -7.056123e-05 4.567212e-06 4.263459e-02 -5.879422e-03 3.805570e-04 < Atom momenta: 7 H 4.839010e-04 -5.688709e-04 3.013833e-05 4.032042e-02 -4.740042e-02 2.511237e-03 < < Time in [fs]: 0.100000 < ========== DONE: MD step 2 < < ========== START: MD step 3 < ********** START: MNDO-SCF ********** < | RMS density | DIIS error | DIIS on/off | damping on/off | < < < < MNDO-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.315606e+00 -3.579974e+01 < Energy of MO: 1 occ -9.012407e-01 -2.452420e+01 < Energy of MO: 2 occ -5.664920e-01 -1.541515e+01 < Energy of MO: 3 occ -5.600991e-01 -1.524119e+01 < Energy of MO: 4 occ -4.862981e-01 -1.323295e+01 < Energy of MO: 5 occ -4.692330e-01 -1.276858e+01 < Energy of MO: 6 occ -4.631650e-01 -1.260346e+01 < Energy of MO: 7 unocc 1.376628e-01 3.746025e+00 < Energy of MO: 8 unocc 1.425265e-01 3.878375e+00 < Energy of MO: 9 unocc 1.581549e-01 4.303650e+00 < Energy of MO: 10 unocc 1.722659e-01 4.687632e+00 < Energy of MO: 11 unocc 1.780139e-01 4.844044e+00 < Energy of MO: 12 unocc 2.129484e-01 5.794667e+00 < Energy of MO: 13 unocc 2.198679e-01 5.982957e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.255205e+01 -3.415613e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.207347e+01 6.006546e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -1.982791e-02 -3.182373e-02 -1.217571e-02 3.942263e-02 -5.039752e-02 -8.088788e-02 -3.094757e-02 1.002023e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 7.813499e-03 -2.059490e-02 1.909934e-03 2.210992e-02 1.985994e-02 -5.234704e-02 4.854568e-03 5.619783e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -2.764140e-02 -1.122883e-02 -1.408564e-02 3.299302e-02 -7.025746e-02 -2.854084e-02 -3.580214e-02 8.385990e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 1.051524e-02 < Mulliken charge(SCF): 0 1 C 4.000000e+00 1.158948e-02 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.353358e-04 < Mulliken charge(SCF): 0 3 H 1.000000e+00 -7.285204e-03 < Mulliken charge(SCF): 0 4 H 1.000000e+00 -5.761028e-03 < Mulliken charge(SCF): 0 5 H 1.000000e+00 -5.526363e-03 < Mulliken charge(SCF): 0 6 H 1.000000e+00 -5.926109e-03 < Mulliken charge(SCF): 0 7 H 1.000000e+00 1.458647e-03 < < | [a.u.] | [Kcal/mol] | < Heats of formation: -2.738162e-02 -1.718222e+01 < < ********** DONE: MNDO-SCF ********** < < < Energies: < | kind | [a.u.] | [eV] | < Core kinetic: 1.363520e-05 3.710356e-04 < Core repulsion: 2.207347e+01 6.006546e+02 < Electronic < (inc. core rep.): -1.255205e+01 -3.415613e+02 < Total: -1.255203e+01 -3.415609e+02 < Error: 2.730806e-09 7.430960e-08 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C -1.211876e-05 3.776543e-02 -7.191113e-06 -6.412970e-06 1.998460e-02 -3.805373e-06 < Atom coordinates: 1 C 2.822879e+00 -2.833028e-02 3.779225e-03 1.493803e+00 -1.499174e-02 1.999880e-03 < Atom coordinates: 2 H -6.615404e-01 1.967583e+00 1.887751e-03 -3.500721e-01 1.041200e+00 9.989549e-04 < Atom coordinates: 3 H -6.956391e-01 -9.835204e-01 -1.738431e+00 -3.681163e-01 -5.204566e-01 -9.199379e-01 < Atom coordinates: 4 H -6.992609e-01 -9.841346e-01 1.703738e+00 -3.700329e-01 -5.207816e-01 9.015791e-01 < Atom coordinates: 5 H 3.499672e+00 9.826470e-01 -1.702071e+00 1.851946e+00 5.199944e-01 -9.006972e-01 < Atom coordinates: 6 H 3.458307e+00 9.902016e-01 1.719652e+00 1.830057e+00 5.239921e-01 9.100005e-01 < Atom coordinates: 7 H 3.514993e+00 -1.965624e+00 6.360303e-06 1.860054e+00 -1.040164e+00 3.365727e-06 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.409688e+00 4.008516e-03 9.965593e-04 7.459748e-01 2.121215e-03 5.273565e-04 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04 < < | i-th | atom type | px[a.u.] | py[a.u.] | pz[a.u.] | | px[u] | py[u] | pz[u] | [u] = [(g/Mol)*(angst/fs)] < Atom momenta: 0 C -1.026872e-03 -2.463200e-03 -6.088754e-04 -8.556277e-02 -2.052429e-01 -5.073374e-02 < Atom momenta: 1 C 5.402822e-04 1.322256e-03 -1.922701e-05 4.501830e-02 1.101752e-01 -1.602065e-03 < Atom momenta: 2 H -9.681329e-04 1.344294e-03 -1.402217e-05 -8.066840e-02 1.120115e-01 -1.168379e-03 < Atom momenta: 3 H -2.197258e-04 5.827134e-04 8.328883e-04 -1.830836e-02 4.855383e-02 6.939933e-02 < Atom momenta: 4 H -4.422285e-04 2.474698e-04 -2.805930e-04 -3.684811e-02 2.062009e-02 -2.338005e-02 < Atom momenta: 5 H 6.238153e-04 -7.516367e-05 3.786718e-05 5.197859e-02 -6.262914e-03 3.155233e-03 < Atom momenta: 6 H 7.673782e-04 -1.058967e-04 6.760201e-06 6.394078e-02 -8.823703e-03 5.632849e-04 < Atom momenta: 7 H 7.254836e-04 -8.524719e-04 4.520184e-05 6.044997e-02 -7.103110e-02 3.766384e-03 < < Time in [fs]: 0.150000 < ========== DONE: MD step 3 < < ========== START: MD step 4 < ********** START: MNDO-SCF ********** < | RMS density | DIIS error | DIIS on/off | damping on/off | < < < < MNDO-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.315587e+00 -3.579924e+01 < Energy of MO: 1 occ -9.012369e-01 -2.452410e+01 < Energy of MO: 2 occ -5.664768e-01 -1.541474e+01 < Energy of MO: 3 occ -5.600996e-01 -1.524121e+01 < Energy of MO: 4 occ -4.862962e-01 -1.323290e+01 < Energy of MO: 5 occ -4.692276e-01 -1.276844e+01 < Energy of MO: 6 occ -4.631702e-01 -1.260360e+01 < Energy of MO: 7 unocc 1.376667e-01 3.746131e+00 < Energy of MO: 8 unocc 1.425185e-01 3.878158e+00 < Energy of MO: 9 unocc 1.581526e-01 4.303585e+00 < Energy of MO: 10 unocc 1.722695e-01 4.687729e+00 < Energy of MO: 11 unocc 1.780058e-01 4.843824e+00 < Energy of MO: 12 unocc 2.129419e-01 5.794491e+00 < Energy of MO: 13 unocc 2.198598e-01 5.982737e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.255206e+01 -3.415616e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.207322e+01 6.006477e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -1.972634e-02 -3.174384e-02 -1.213537e-02 3.929461e-02 -5.013936e-02 -8.068480e-02 -3.084503e-02 9.987697e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 7.879696e-03 -2.059793e-02 1.904624e-03 2.213576e-02 2.002819e-02 -5.235472e-02 4.841073e-03 5.626350e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -2.760603e-02 -1.114591e-02 -1.403999e-02 3.291574e-02 -7.016755e-02 -2.833008e-02 -3.568610e-02 8.366348e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 1.051733e-02 < Mulliken charge(SCF): 0 1 C 4.000000e+00 1.159016e-02 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.288512e-04 < Mulliken charge(SCF): 0 3 H 1.000000e+00 -7.280529e-03 < Mulliken charge(SCF): 0 4 H 1.000000e+00 -5.759386e-03 < Mulliken charge(SCF): 0 5 H 1.000000e+00 -5.525196e-03 < Mulliken charge(SCF): 0 6 H 1.000000e+00 -5.925009e-03 < Mulliken charge(SCF): 0 7 H 1.000000e+00 1.453776e-03 < < | [a.u.] | [Kcal/mol] | < Heats of formation: -2.739219e-02 -1.718885e+01 < < ********** DONE: MNDO-SCF ********** < < < Energies: < | kind | [a.u.] | [eV] | < Core kinetic: 2.419743e-05 6.584509e-04 < Core repulsion: 2.207322e+01 6.006477e+02 < Electronic < (inc. core rep.): -1.255206e+01 -3.415616e+02 < Total: -1.255203e+01 -3.415609e+02 < Error: 4.810836e-09 1.309106e-07 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C -2.154536e-05 3.774283e-02 -1.277866e-05 -1.140132e-05 1.997264e-02 -6.762174e-06 < Atom coordinates: 1 C 2.822884e+00 -2.831814e-02 3.779049e-03 1.493806e+00 -1.498532e-02 1.999786e-03 < Atom coordinates: 2 H -6.616464e-01 1.967730e+00 1.886218e-03 -3.501282e-01 1.041278e+00 9.981434e-04 < Atom coordinates: 3 H -6.956631e-01 -9.834567e-01 -1.738340e+00 -3.681291e-01 -5.204229e-01 -9.198897e-01 < Atom coordinates: 4 H -6.993093e-01 -9.841075e-01 1.703707e+00 -3.700585e-01 -5.207672e-01 9.015629e-01 < Atom coordinates: 5 H 3.499740e+00 9.826388e-01 -1.702067e+00 1.851983e+00 5.199901e-01 -9.006950e-01 < Atom coordinates: 6 H 3.458391e+00 9.901900e-01 1.719653e+00 1.830102e+00 5.239860e-01 9.100009e-01 < Atom coordinates: 7 H 3.515072e+00 -1.965717e+00 1.130622e-05 1.860096e+00 -1.040213e+00 5.982992e-06 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.409688e+00 4.008518e-03 9.965602e-04 7.459748e-01 2.121216e-03 5.273569e-04 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04 < < | i-th | atom type | px[a.u.] | py[a.u.] | pz[a.u.] | | px[u] | py[u] | pz[u] | [u] = [(g/Mol)*(angst/fs)] < Atom momenta: 0 C -1.369271e-03 -3.281121e-03 -8.111308e-04 -1.140927e-01 -2.733951e-01 -6.758641e-02 < Atom momenta: 1 C 7.208825e-04 1.761677e-03 -2.555064e-05 6.006659e-02 1.467894e-01 -2.128974e-03 < Atom momenta: 2 H -1.289815e-03 1.789931e-03 -1.866919e-05 -1.074721e-01 1.491437e-01 -1.555586e-03 < Atom momenta: 3 H -2.932789e-04 7.763561e-04 1.109451e-03 -2.443708e-02 6.468885e-02 9.244353e-02 < Atom momenta: 4 H -5.896299e-04 3.298246e-04 -3.737913e-04 -4.913014e-02 2.748220e-02 -3.114567e-02 < Atom momenta: 5 H 8.315638e-04 -1.002957e-04 5.058840e-05 6.928896e-02 -8.357005e-03 4.215212e-03 < Atom momenta: 6 H 1.022923e-03 -1.412986e-04 8.844178e-06 8.523371e-02 -1.177352e-02 7.369296e-04 < Atom momenta: 7 H 9.666255e-04 -1.135073e-03 6.025859e-05 8.054280e-02 -9.457846e-02 5.020968e-03 < < Time in [fs]: 0.200000 < ========== DONE: MD step 4 < < ========== START: MD step 5 < ********** START: MNDO-SCF ********** < | RMS density | DIIS error | DIIS on/off | damping on/off | < < < < MNDO-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.315563e+00 -3.579859e+01 < Energy of MO: 1 occ -9.012320e-01 -2.452397e+01 < Energy of MO: 2 occ -5.664574e-01 -1.541421e+01 < Energy of MO: 3 occ -5.601002e-01 -1.524122e+01 < Energy of MO: 4 occ -4.862939e-01 -1.323284e+01 < Energy of MO: 5 occ -4.692206e-01 -1.276824e+01 < Energy of MO: 6 occ -4.631768e-01 -1.260378e+01 < Energy of MO: 7 unocc 1.376717e-01 3.746267e+00 < Energy of MO: 8 unocc 1.425082e-01 3.877877e+00 < Energy of MO: 9 unocc 1.581496e-01 4.303503e+00 < Energy of MO: 10 unocc 1.722741e-01 4.687854e+00 < Energy of MO: 11 unocc 1.779955e-01 4.843542e+00 < Energy of MO: 12 unocc 2.129337e-01 5.794266e+00 < Energy of MO: 13 unocc 2.198494e-01 5.982456e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.255207e+01 -3.415620e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.207289e+01 6.006388e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -1.959590e-02 -3.164127e-02 -1.208358e-02 3.913033e-02 -4.980782e-02 -8.042411e-02 -3.071341e-02 9.945939e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 7.964691e-03 -2.060183e-02 1.897777e-03 2.216919e-02 2.024423e-02 -5.236464e-02 4.823668e-03 5.634848e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -2.756059e-02 -1.103944e-02 -1.398136e-02 3.281667e-02 -7.005204e-02 -2.805948e-02 -3.553708e-02 8.341167e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 1.052017e-02 < Mulliken charge(SCF): 0 1 C 4.000000e+00 1.159094e-02 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.204548e-04 < Mulliken charge(SCF): 0 3 H 1.000000e+00 -7.274550e-03 < Mulliken charge(SCF): 0 4 H 1.000000e+00 -5.757310e-03 < Mulliken charge(SCF): 0 5 H 1.000000e+00 -5.523667e-03 < Mulliken charge(SCF): 0 6 H 1.000000e+00 -5.923564e-03 < Mulliken charge(SCF): 0 7 H 1.000000e+00 1.447526e-03 < < | [a.u.] | [Kcal/mol] | < Heats of formation: -2.740571e-02 -1.719734e+01 < < ********** DONE: MNDO-SCF ********** < < < Energies: < | kind | [a.u.] | [eV] | < Core kinetic: 3.772241e-05 1.026487e-03 < Core repulsion: 2.207289e+01 6.006388e+02 < Electronic < (inc. core rep.): -1.255207e+01 -3.415620e+02 < Total: -1.255203e+01 -3.415609e+02 < Error: 7.500400e-09 2.040979e-07 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C -3.366638e-05 3.771380e-02 -1.995552e-05 -1.781548e-05 1.995728e-02 -1.056001e-05 < Atom coordinates: 1 C 2.822891e+00 -2.830255e-02 3.778823e-03 1.493809e+00 -1.497707e-02 1.999667e-03 < Atom coordinates: 2 H -6.617824e-01 1.967919e+00 1.884249e-03 -3.502002e-01 1.041378e+00 9.971017e-04 < Atom coordinates: 3 H -6.956941e-01 -9.833748e-01 -1.738223e+00 -3.681455e-01 -5.203795e-01 -9.198278e-01 < Atom coordinates: 4 H -6.993715e-01 -9.840727e-01 1.703667e+00 -3.700915e-01 -5.207488e-01 9.015420e-01 < Atom coordinates: 5 H 3.499828e+00 9.826282e-01 -1.702062e+00 1.852029e+00 5.199845e-01 -9.006922e-01 < Atom coordinates: 6 H 3.458499e+00 9.901751e-01 1.719653e+00 1.830159e+00 5.239781e-01 9.100014e-01 < Atom coordinates: 7 H 3.515174e+00 -1.965837e+00 1.766398e-05 1.860150e+00 -1.040276e+00 9.347373e-06 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.409688e+00 4.008520e-03 9.965612e-04 7.459748e-01 2.121217e-03 5.273575e-04 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04 < < | i-th | atom type | px[a.u.] | py[a.u.] | pz[a.u.] | | px[u] | py[u] | pz[u] | [u] = [(g/Mol)*(angst/fs)] < Atom momenta: 0 C -1.711762e-03 -4.096345e-03 -1.012783e-03 -1.426303e-01 -3.413225e-01 -8.438880e-02 < Atom momenta: 1 C 9.019174e-04 2.199955e-03 -3.180134e-05 7.515108e-02 1.833084e-01 -2.649805e-03 < Atom momenta: 2 H -1.610616e-03 2.233461e-03 -2.329332e-05 -1.342024e-01 1.861002e-01 -1.940886e-03 < Atom momenta: 3 H -3.670988e-04 9.694879e-04 1.385098e-03 -3.058803e-02 8.078131e-02 1.154115e-01 < Atom momenta: 4 H -7.370246e-04 4.120626e-04 -4.667046e-04 -6.141161e-02 3.433458e-02 -3.888755e-02 < Atom momenta: 5 H 1.039149e-03 -1.254935e-04 6.339445e-05 8.658572e-02 -1.045658e-02 5.282259e-03 < Atom momenta: 6 H 1.278255e-03 -1.767884e-04 1.078289e-05 1.065089e-01 -1.473066e-02 8.984705e-04 < Atom momenta: 7 H 1.207180e-03 -1.416341e-03 7.530629e-05 1.005867e-01 -1.180147e-01 6.274798e-03 < < Time in [fs]: 0.250000 < ========== DONE: MD step 5 < ********** DONE: Molecular dynamics ********** > Error in mndo::Mndo::DoSCF: SCF did not met convergence criterion. maxIterationsSCF=50 > > key value pairs: > backtrace: > ../src/molds(+0x2a18f) [0x55c0f0fc318f] > ../src/molds(+0x2a302) [0x55c0f0fc3302] > ../src/molds(+0x1edc5) [0x55c0f0fb7dc5] > ../src/molds(+0xdbbcd) [0x55c0f1074bcd] > ../src/molds(+0xf305a) [0x55c0f108c05a] > ../src/molds(+0xf3640) [0x55c0f108c640] > ../src/molds(+0x29292) [0x55c0f0fc2292] > /lib/x86_64-linux-gnu/libc.so.6(__libc_start_main+0xea) [0x7fb7be52ed0a] > ../src/molds(+0x2939a) [0x55c0f0fc239a] < >>>>> The MolDS finished normally! <<<<< > >>>>> The MolDS finished abnormally.............. <<<<< MPI processes: 2 MKL_NUM_THREADS:4 OMP_NUM_THREADS:2 command: mpirun -np 2 ../src/molds c2h6_mndo_force.in > temp.dat command: diff c2h6_mndo_force.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < < < < MNDO-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.315630e+00 -3.580040e+01 < Energy of MO: 1 occ -9.012459e-01 -2.452434e+01 < Energy of MO: 2 occ -5.665117e-01 -1.541569e+01 < Energy of MO: 3 occ -5.600988e-01 -1.524119e+01 < Energy of MO: 4 occ -4.863008e-01 -1.323303e+01 < Energy of MO: 5 occ -4.692403e-01 -1.276878e+01 < Energy of MO: 6 occ -4.631586e-01 -1.260329e+01 < Energy of MO: 7 unocc 1.376577e-01 3.745888e+00 < Energy of MO: 8 unocc 1.425368e-01 3.878655e+00 < Energy of MO: 9 unocc 1.581580e-01 4.303733e+00 < Energy of MO: 10 unocc 1.722615e-01 4.687511e+00 < Energy of MO: 11 unocc 1.780244e-01 4.844330e+00 < Energy of MO: 12 unocc 2.129567e-01 5.794894e+00 < Energy of MO: 13 unocc 2.198782e-01 5.983239e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.255203e+01 -3.415609e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.207380e+01 6.006635e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -1.995847e-02 -3.192655e-02 -1.222776e-02 3.958742e-02 -5.072938e-02 -8.114922e-02 -3.107987e-02 1.006212e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 7.728444e-03 -2.059097e-02 1.916641e-03 2.207692e-02 1.964375e-02 -5.233704e-02 4.871616e-03 5.611395e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -2.768691e-02 -1.133558e-02 -1.414440e-02 3.309267e-02 -7.037313e-02 -2.881219e-02 -3.595149e-02 8.411319e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 1.051891e-02 < Mulliken charge(SCF): 0 1 C 4.000000e+00 1.158409e-02 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.415141e-04 < Mulliken charge(SCF): 0 3 H 1.000000e+00 -7.292748e-03 < Mulliken charge(SCF): 0 4 H 1.000000e+00 -5.764821e-03 < Mulliken charge(SCF): 0 5 H 1.000000e+00 -5.526590e-03 < Mulliken charge(SCF): 0 6 H 1.000000e+00 -5.926177e-03 < Mulliken charge(SCF): 0 7 H 1.000000e+00 1.465817e-03 < < | [a.u.] | [Kcal/mol] | < Heats of formation: -2.736798e-02 -1.717367e+01 < < ********** DONE: MNDO-SCF ********** < < < < ========= Initial conditions < Energies: < | kind | [a.u.] | [eV] | < Core kinetic: 0.000000e+00 0.000000e+00 < Core repulsion: 2.207380e+01 6.006635e+02 < Electronic < (inc. core rep.): -1.255203e+01 -3.415609e+02 < Total: -1.255203e+01 -3.415609e+02 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 0.000000e+00 3.779452e-02 0.000000e+00 0.000000e+00 2.000000e-02 0.000000e+00 < Atom coordinates: 1 C 2.822873e+00 -2.834589e-02 3.779452e-03 1.493800e+00 -1.500000e-02 2.000000e-03 < Atom coordinates: 2 H -6.614042e-01 1.967394e+00 1.889726e-03 -3.500000e-01 1.041100e+00 1.000000e-03 < Atom coordinates: 3 H -6.956082e-01 -9.836025e-01 -1.738548e+00 -3.681000e-01 -5.205000e-01 -9.200000e-01 < Atom coordinates: 4 H -6.991987e-01 -9.841694e-01 1.703777e+00 -3.700000e-01 -5.208000e-01 9.016000e-01 < Atom coordinates: 5 H 3.499584e+00 9.826576e-01 -1.702076e+00 1.851900e+00 5.200000e-01 -9.007000e-01 < Atom coordinates: 6 H 3.458199e+00 9.902165e-01 1.719651e+00 1.830000e+00 5.240000e-01 9.100000e-01 < Atom coordinates: 7 H 3.514891e+00 -1.965504e+00 0.000000e+00 1.860000e+00 -1.040100e+00 0.000000e+00 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.409688e+00 4.008514e-03 9.965583e-04 7.459748e-01 2.121214e-03 5.273559e-04 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04 < < | i-th | atom type | px[a.u.] | py[a.u.] | pz[a.u.] | | px[u] | py[u] | pz[u] | [u] = [(g/Mol)*(angst/fs)] < Atom momenta: 0 C 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 < Atom momenta: 1 C 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 < Atom momenta: 2 H 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 < Atom momenta: 3 H 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 < Atom momenta: 4 H 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 < Atom momenta: 5 H 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 < Atom momenta: 6 H 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 < Atom momenta: 7 H 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 < < < ========== START: MD step 1 < ********** START: MNDO-SCF ********** < | RMS density | DIIS error | DIIS on/off | damping on/off | < < < < MNDO-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.315627e+00 -3.580032e+01 < Energy of MO: 1 occ -9.012452e-01 -2.452433e+01 < Energy of MO: 2 occ -5.665094e-01 -1.541563e+01 < Energy of MO: 3 occ -5.600986e-01 -1.524118e+01 < Energy of MO: 4 occ -4.863004e-01 -1.323301e+01 < Energy of MO: 5 occ -4.692394e-01 -1.276875e+01 < Energy of MO: 6 occ -4.631590e-01 -1.260330e+01 < Energy of MO: 7 unocc 1.376582e-01 3.745900e+00 < Energy of MO: 8 unocc 1.425356e-01 3.878622e+00 < Energy of MO: 9 unocc 1.581576e-01 4.303720e+00 < Energy of MO: 10 unocc 1.722617e-01 4.687518e+00 < Energy of MO: 11 unocc 1.780231e-01 4.844293e+00 < Energy of MO: 12 unocc 2.129557e-01 5.794866e+00 < Energy of MO: 13 unocc 2.198770e-01 5.983206e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.255204e+01 -3.415610e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.207377e+01 6.006626e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -1.994396e-02 -3.191437e-02 -1.222148e-02 3.956834e-02 -5.069250e-02 -8.111826e-02 -3.106391e-02 1.005727e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 7.737895e-03 -2.059066e-02 1.916390e-03 2.207992e-02 1.966777e-02 -5.233624e-02 4.870978e-03 5.612157e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -2.768185e-02 -1.132371e-02 -1.413787e-02 3.308158e-02 -7.036027e-02 -2.878202e-02 -3.593489e-02 8.408500e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 1.051590e-02 < Mulliken charge(SCF): 0 1 C 4.000000e+00 1.158620e-02 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.419801e-04 < Mulliken charge(SCF): 0 3 H 1.000000e+00 -7.291489e-03 < Mulliken charge(SCF): 0 4 H 1.000000e+00 -5.763795e-03 < Mulliken charge(SCF): 0 5 H 1.000000e+00 -5.527053e-03 < Mulliken charge(SCF): 0 6 H 1.000000e+00 -5.926698e-03 < Mulliken charge(SCF): 0 7 H 1.000000e+00 1.464960e-03 < < | [a.u.] | [Kcal/mol] | < Heats of formation: -2.736950e-02 -1.717462e+01 < < ********** DONE: MNDO-SCF ********** < < < Energies: < | kind | [a.u.] | [eV] | < Core kinetic: 1.518105e-06 4.131007e-05 < Core repulsion: 2.207377e+01 6.006626e+02 < Electronic < (inc. core rep.): -1.255204e+01 -3.415610e+02 < Total: -1.255203e+01 -3.415609e+02 < Error: 3.074803e-10 8.367031e-09 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C -1.346438e-06 3.779129e-02 -7.994196e-07 -7.125044e-07 1.999829e-02 -4.230346e-07 < Atom coordinates: 1 C 2.822874e+00 -2.834416e-02 3.779427e-03 1.493800e+00 -1.499908e-02 1.999987e-03 < Atom coordinates: 2 H -6.614193e-01 1.967415e+00 1.889507e-03 -3.500080e-01 1.041111e+00 9.998838e-04 < Atom coordinates: 3 H -6.956116e-01 -9.835933e-01 -1.738535e+00 -3.681018e-01 -5.204952e-01 -9.199931e-01 < Atom coordinates: 4 H -6.992056e-01 -9.841655e-01 1.703773e+00 -3.700037e-01 -5.207980e-01 9.015977e-01 < Atom coordinates: 5 H 3.499594e+00 9.826564e-01 -1.702076e+00 1.851905e+00 5.199994e-01 -9.006997e-01 < Atom coordinates: 6 H 3.458211e+00 9.902149e-01 1.719651e+00 1.830006e+00 5.239991e-01 9.100001e-01 < Atom coordinates: 7 H 3.514902e+00 -1.965518e+00 7.067718e-07 1.860006e+00 -1.040107e+00 3.740075e-07 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.409688e+00 4.008514e-03 9.965584e-04 7.459748e-01 2.121214e-03 5.273560e-04 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04 < < | i-th | atom type | px[a.u.] | py[a.u.] | pz[a.u.] | | px[u] | py[u] | pz[u] | [u] = [(g/Mol)*(angst/fs)] < Atom momenta: 0 C -3.422555e-04 -8.219721e-04 -2.031607e-04 -2.851799e-02 -6.848975e-02 -1.692809e-02 < Atom momenta: 1 C 1.799452e-04 4.411363e-04 -6.433154e-06 1.499369e-02 3.675710e-02 -5.360341e-04 < Atom momenta: 2 H -3.230062e-04 4.488039e-04 -4.681527e-06 -2.691407e-02 3.739599e-02 -3.900821e-04 < Atom momenta: 3 H -7.315361e-05 1.944090e-04 2.779349e-04 -6.095429e-03 1.619888e-02 2.315856e-02 < Atom momenta: 4 H -1.474126e-04 8.252957e-05 -9.362581e-05 -1.228296e-02 6.876668e-03 -7.801248e-03 < Atom momenta: 5 H 2.079936e-04 -2.503314e-05 1.259428e-05 1.733079e-02 -2.085853e-03 1.049402e-03 < Atom momenta: 6 H 2.558645e-04 -3.527015e-05 2.301679e-06 2.131958e-02 -2.938839e-03 1.917843e-04 < Atom momenta: 7 H 2.420246e-04 -2.846034e-04 1.507030e-05 2.016638e-02 -2.371420e-02 1.255713e-03 < < Time in [fs]: 0.050000 < ========== DONE: MD step 1 < < ========== START: MD step 2 < ********** START: MNDO-SCF ********** < | RMS density | DIIS error | DIIS on/off | damping on/off | < < < < MNDO-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.315619e+00 -3.580010e+01 < Energy of MO: 1 occ -9.012435e-01 -2.452428e+01 < Energy of MO: 2 occ -5.665028e-01 -1.541545e+01 < Energy of MO: 3 occ -5.600987e-01 -1.524118e+01 < Energy of MO: 4 occ -4.862995e-01 -1.323299e+01 < Energy of MO: 5 occ -4.692370e-01 -1.276869e+01 < Energy of MO: 6 occ -4.631612e-01 -1.260336e+01 < Energy of MO: 7 unocc 1.376600e-01 3.745948e+00 < Energy of MO: 8 unocc 1.425323e-01 3.878531e+00 < Energy of MO: 9 unocc 1.581566e-01 4.303695e+00 < Energy of MO: 10 unocc 1.722634e-01 4.687562e+00 < Energy of MO: 11 unocc 1.780197e-01 4.844201e+00 < Energy of MO: 12 unocc 2.129530e-01 5.794793e+00 < Energy of MO: 13 unocc 2.198736e-01 5.983114e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.255204e+01 -3.415611e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.207366e+01 6.006596e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -1.990033e-02 -3.188015e-02 -1.220413e-02 3.951339e-02 -5.058161e-02 -8.103128e-02 -3.101982e-02 1.004330e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 7.766349e-03 -2.059203e-02 1.914143e-03 2.209099e-02 1.974009e-02 -5.233974e-02 4.865268e-03 5.614972e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -2.766668e-02 -1.128812e-02 -1.411828e-02 3.304834e-02 -7.032171e-02 -2.869154e-02 -3.588509e-02 8.400051e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 1.051424e-02 < Mulliken charge(SCF): 0 1 C 4.000000e+00 1.158796e-02 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.402499e-04 < Mulliken charge(SCF): 0 3 H 1.000000e+00 -7.288986e-03 < Mulliken charge(SCF): 0 4 H 1.000000e+00 -5.762460e-03 < Mulliken charge(SCF): 0 5 H 1.000000e+00 -5.527013e-03 < Mulliken charge(SCF): 0 6 H 1.000000e+00 -5.926727e-03 < Mulliken charge(SCF): 0 7 H 1.000000e+00 1.462730e-03 < < | [a.u.] | [Kcal/mol] | < Heats of formation: -2.737405e-02 -1.717747e+01 < < ********** DONE: MNDO-SCF ********** < < < Energies: < | kind | [a.u.] | [eV] | < Core kinetic: 6.067769e-06 1.651137e-04 < Core repulsion: 2.207366e+01 6.006596e+02 < Electronic < (inc. core rep.): -1.255204e+01 -3.415611e+02 < Total: -1.255203e+01 -3.415609e+02 < Error: 1.227439e-09 3.340060e-08 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C -5.385926e-06 3.778159e-02 -3.197051e-06 -2.850109e-06 1.999316e-02 -1.691806e-06 < Atom coordinates: 1 C 2.822876e+00 -2.833895e-02 3.779351e-03 1.493801e+00 -1.499633e-02 1.999946e-03 < Atom coordinates: 2 H -6.614647e-01 1.967478e+00 1.888848e-03 -3.500321e-01 1.041145e+00 9.995353e-04 < Atom coordinates: 3 H -6.956219e-01 -9.835660e-01 -1.738496e+00 -3.681073e-01 -5.204807e-01 -9.199724e-01 < Atom coordinates: 4 H -6.992263e-01 -9.841539e-01 1.703760e+00 -3.700146e-01 -5.207918e-01 9.015907e-01 < Atom coordinates: 5 H 3.499623e+00 9.826529e-01 -1.702074e+00 1.851921e+00 5.199975e-01 -9.006987e-01 < Atom coordinates: 6 H 3.458247e+00 9.902099e-01 1.719651e+00 1.830025e+00 5.239965e-01 9.100002e-01 < Atom coordinates: 7 H 3.514936e+00 -1.965558e+00 2.826979e-06 1.860024e+00 -1.040128e+00 1.495973e-06 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.409688e+00 4.008515e-03 9.965587e-04 7.459748e-01 2.121215e-03 5.273562e-04 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04 < < | i-th | atom type | px[a.u.] | py[a.u.] | pz[a.u.] | | px[u] | py[u] | pz[u] | [u] = [(g/Mol)*(angst/fs)] < Atom momenta: 0 C -6.845407e-04 -1.643259e-03 -4.061683e-04 -5.703846e-02 -1.369224e-01 -3.384344e-02 < Atom momenta: 1 C 3.600057e-04 8.819803e-04 -1.284842e-05 2.999700e-02 7.348985e-02 -1.070578e-03 < Atom momenta: 2 H -6.457901e-04 8.970760e-04 -9.357704e-06 -5.380961e-02 7.474768e-02 -7.797184e-04 < Atom momenta: 3 H -1.463731e-04 3.886884e-04 5.556400e-04 -1.219634e-02 3.238695e-02 4.629798e-02 < Atom momenta: 4 H -2.948222e-04 1.650283e-04 -1.871807e-04 -2.456568e-02 1.375077e-02 -1.559659e-02 < Atom momenta: 5 H 4.159451e-04 -5.008169e-05 2.520958e-05 3.465808e-02 -4.172991e-03 2.100555e-03 < Atom momenta: 6 H 5.116743e-04 -7.056123e-05 4.567212e-06 4.263459e-02 -5.879422e-03 3.805570e-04 < Atom momenta: 7 H 4.839010e-04 -5.688709e-04 3.013833e-05 4.032042e-02 -4.740042e-02 2.511237e-03 < < Time in [fs]: 0.100000 < ========== DONE: MD step 2 < < ========== START: MD step 3 < ********** START: MNDO-SCF ********** < | RMS density | DIIS error | DIIS on/off | damping on/off | < < < < MNDO-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.315606e+00 -3.579974e+01 < Energy of MO: 1 occ -9.012407e-01 -2.452420e+01 < Energy of MO: 2 occ -5.664920e-01 -1.541515e+01 < Energy of MO: 3 occ -5.600991e-01 -1.524119e+01 < Energy of MO: 4 occ -4.862981e-01 -1.323295e+01 < Energy of MO: 5 occ -4.692330e-01 -1.276858e+01 < Energy of MO: 6 occ -4.631650e-01 -1.260346e+01 < Energy of MO: 7 unocc 1.376628e-01 3.746025e+00 < Energy of MO: 8 unocc 1.425265e-01 3.878375e+00 < Energy of MO: 9 unocc 1.581549e-01 4.303650e+00 < Energy of MO: 10 unocc 1.722659e-01 4.687632e+00 < Energy of MO: 11 unocc 1.780139e-01 4.844044e+00 < Energy of MO: 12 unocc 2.129484e-01 5.794667e+00 < Energy of MO: 13 unocc 2.198679e-01 5.982957e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.255205e+01 -3.415613e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.207347e+01 6.006546e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -1.982791e-02 -3.182373e-02 -1.217571e-02 3.942263e-02 -5.039752e-02 -8.088788e-02 -3.094757e-02 1.002023e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 7.813499e-03 -2.059490e-02 1.909934e-03 2.210992e-02 1.985994e-02 -5.234704e-02 4.854568e-03 5.619783e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -2.764140e-02 -1.122883e-02 -1.408564e-02 3.299302e-02 -7.025746e-02 -2.854084e-02 -3.580214e-02 8.385990e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 1.051524e-02 < Mulliken charge(SCF): 0 1 C 4.000000e+00 1.158948e-02 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.353358e-04 < Mulliken charge(SCF): 0 3 H 1.000000e+00 -7.285204e-03 < Mulliken charge(SCF): 0 4 H 1.000000e+00 -5.761028e-03 < Mulliken charge(SCF): 0 5 H 1.000000e+00 -5.526363e-03 < Mulliken charge(SCF): 0 6 H 1.000000e+00 -5.926109e-03 < Mulliken charge(SCF): 0 7 H 1.000000e+00 1.458647e-03 < < | [a.u.] | [Kcal/mol] | < Heats of formation: -2.738162e-02 -1.718222e+01 < < ********** DONE: MNDO-SCF ********** < < < Energies: < | kind | [a.u.] | [eV] | < Core kinetic: 1.363520e-05 3.710356e-04 < Core repulsion: 2.207347e+01 6.006546e+02 < Electronic < (inc. core rep.): -1.255205e+01 -3.415613e+02 < Total: -1.255203e+01 -3.415609e+02 < Error: 2.730806e-09 7.430960e-08 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C -1.211876e-05 3.776543e-02 -7.191113e-06 -6.412970e-06 1.998460e-02 -3.805373e-06 < Atom coordinates: 1 C 2.822879e+00 -2.833028e-02 3.779225e-03 1.493803e+00 -1.499174e-02 1.999880e-03 < Atom coordinates: 2 H -6.615404e-01 1.967583e+00 1.887751e-03 -3.500721e-01 1.041200e+00 9.989549e-04 < Atom coordinates: 3 H -6.956391e-01 -9.835204e-01 -1.738431e+00 -3.681163e-01 -5.204566e-01 -9.199379e-01 < Atom coordinates: 4 H -6.992609e-01 -9.841346e-01 1.703738e+00 -3.700329e-01 -5.207816e-01 9.015791e-01 < Atom coordinates: 5 H 3.499672e+00 9.826470e-01 -1.702071e+00 1.851946e+00 5.199944e-01 -9.006972e-01 < Atom coordinates: 6 H 3.458307e+00 9.902016e-01 1.719652e+00 1.830057e+00 5.239921e-01 9.100005e-01 < Atom coordinates: 7 H 3.514993e+00 -1.965624e+00 6.360303e-06 1.860054e+00 -1.040164e+00 3.365727e-06 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.409688e+00 4.008516e-03 9.965593e-04 7.459748e-01 2.121215e-03 5.273565e-04 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04 < < | i-th | atom type | px[a.u.] | py[a.u.] | pz[a.u.] | | px[u] | py[u] | pz[u] | [u] = [(g/Mol)*(angst/fs)] < Atom momenta: 0 C -1.026872e-03 -2.463200e-03 -6.088754e-04 -8.556277e-02 -2.052429e-01 -5.073374e-02 < Atom momenta: 1 C 5.402822e-04 1.322256e-03 -1.922701e-05 4.501830e-02 1.101752e-01 -1.602065e-03 < Atom momenta: 2 H -9.681329e-04 1.344294e-03 -1.402217e-05 -8.066840e-02 1.120115e-01 -1.168379e-03 < Atom momenta: 3 H -2.197258e-04 5.827134e-04 8.328883e-04 -1.830836e-02 4.855383e-02 6.939933e-02 < Atom momenta: 4 H -4.422285e-04 2.474698e-04 -2.805930e-04 -3.684811e-02 2.062009e-02 -2.338005e-02 < Atom momenta: 5 H 6.238153e-04 -7.516367e-05 3.786718e-05 5.197859e-02 -6.262914e-03 3.155233e-03 < Atom momenta: 6 H 7.673782e-04 -1.058967e-04 6.760201e-06 6.394078e-02 -8.823703e-03 5.632849e-04 < Atom momenta: 7 H 7.254836e-04 -8.524719e-04 4.520184e-05 6.044997e-02 -7.103110e-02 3.766384e-03 < < Time in [fs]: 0.150000 < ========== DONE: MD step 3 < < ========== START: MD step 4 < ********** START: MNDO-SCF ********** < | RMS density | DIIS error | DIIS on/off | damping on/off | < < < < MNDO-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.315587e+00 -3.579924e+01 < Energy of MO: 1 occ -9.012369e-01 -2.452410e+01 < Energy of MO: 2 occ -5.664768e-01 -1.541474e+01 < Energy of MO: 3 occ -5.600996e-01 -1.524121e+01 < Energy of MO: 4 occ -4.862962e-01 -1.323290e+01 < Energy of MO: 5 occ -4.692276e-01 -1.276844e+01 < Energy of MO: 6 occ -4.631702e-01 -1.260360e+01 < Energy of MO: 7 unocc 1.376667e-01 3.746131e+00 < Energy of MO: 8 unocc 1.425185e-01 3.878158e+00 < Energy of MO: 9 unocc 1.581526e-01 4.303585e+00 < Energy of MO: 10 unocc 1.722695e-01 4.687729e+00 < Energy of MO: 11 unocc 1.780058e-01 4.843824e+00 < Energy of MO: 12 unocc 2.129419e-01 5.794491e+00 < Energy of MO: 13 unocc 2.198598e-01 5.982737e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.255206e+01 -3.415616e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.207322e+01 6.006477e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -1.972634e-02 -3.174384e-02 -1.213537e-02 3.929461e-02 -5.013936e-02 -8.068480e-02 -3.084503e-02 9.987697e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 7.879696e-03 -2.059793e-02 1.904624e-03 2.213576e-02 2.002819e-02 -5.235472e-02 4.841073e-03 5.626350e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -2.760603e-02 -1.114591e-02 -1.403999e-02 3.291574e-02 -7.016755e-02 -2.833008e-02 -3.568610e-02 8.366348e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 1.051733e-02 < Mulliken charge(SCF): 0 1 C 4.000000e+00 1.159016e-02 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.288512e-04 < Mulliken charge(SCF): 0 3 H 1.000000e+00 -7.280529e-03 < Mulliken charge(SCF): 0 4 H 1.000000e+00 -5.759386e-03 < Mulliken charge(SCF): 0 5 H 1.000000e+00 -5.525196e-03 < Mulliken charge(SCF): 0 6 H 1.000000e+00 -5.925009e-03 < Mulliken charge(SCF): 0 7 H 1.000000e+00 1.453776e-03 < < | [a.u.] | [Kcal/mol] | < Heats of formation: -2.739219e-02 -1.718885e+01 < < ********** DONE: MNDO-SCF ********** < < < Energies: < | kind | [a.u.] | [eV] | < Core kinetic: 2.419743e-05 6.584509e-04 < Core repulsion: 2.207322e+01 6.006477e+02 < Electronic < (inc. core rep.): -1.255206e+01 -3.415616e+02 < Total: -1.255203e+01 -3.415609e+02 < Error: 4.810836e-09 1.309106e-07 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C -2.154536e-05 3.774283e-02 -1.277866e-05 -1.140132e-05 1.997264e-02 -6.762174e-06 < Atom coordinates: 1 C 2.822884e+00 -2.831814e-02 3.779049e-03 1.493806e+00 -1.498532e-02 1.999786e-03 < Atom coordinates: 2 H -6.616464e-01 1.967730e+00 1.886218e-03 -3.501282e-01 1.041278e+00 9.981434e-04 < Atom coordinates: 3 H -6.956631e-01 -9.834567e-01 -1.738340e+00 -3.681291e-01 -5.204229e-01 -9.198897e-01 < Atom coordinates: 4 H -6.993093e-01 -9.841075e-01 1.703707e+00 -3.700585e-01 -5.207672e-01 9.015629e-01 < Atom coordinates: 5 H 3.499740e+00 9.826388e-01 -1.702067e+00 1.851983e+00 5.199901e-01 -9.006950e-01 < Atom coordinates: 6 H 3.458391e+00 9.901900e-01 1.719653e+00 1.830102e+00 5.239860e-01 9.100009e-01 < Atom coordinates: 7 H 3.515072e+00 -1.965717e+00 1.130622e-05 1.860096e+00 -1.040213e+00 5.982992e-06 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.409688e+00 4.008518e-03 9.965602e-04 7.459748e-01 2.121216e-03 5.273569e-04 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04 < < | i-th | atom type | px[a.u.] | py[a.u.] | pz[a.u.] | | px[u] | py[u] | pz[u] | [u] = [(g/Mol)*(angst/fs)] < Atom momenta: 0 C -1.369271e-03 -3.281121e-03 -8.111308e-04 -1.140927e-01 -2.733951e-01 -6.758641e-02 < Atom momenta: 1 C 7.208825e-04 1.761677e-03 -2.555064e-05 6.006659e-02 1.467894e-01 -2.128974e-03 < Atom momenta: 2 H -1.289815e-03 1.789931e-03 -1.866919e-05 -1.074721e-01 1.491437e-01 -1.555586e-03 < Atom momenta: 3 H -2.932789e-04 7.763561e-04 1.109451e-03 -2.443708e-02 6.468885e-02 9.244353e-02 < Atom momenta: 4 H -5.896299e-04 3.298246e-04 -3.737913e-04 -4.913014e-02 2.748220e-02 -3.114567e-02 < Atom momenta: 5 H 8.315638e-04 -1.002957e-04 5.058840e-05 6.928896e-02 -8.357005e-03 4.215212e-03 < Atom momenta: 6 H 1.022923e-03 -1.412986e-04 8.844178e-06 8.523371e-02 -1.177352e-02 7.369296e-04 < Atom momenta: 7 H 9.666255e-04 -1.135073e-03 6.025859e-05 8.054280e-02 -9.457846e-02 5.020968e-03 < < Time in [fs]: 0.200000 < ========== DONE: MD step 4 < < ========== START: MD step 5 < ********** START: MNDO-SCF ********** < | RMS density | DIIS error | DIIS on/off | damping on/off | < < < < MNDO-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.315563e+00 -3.579859e+01 < Energy of MO: 1 occ -9.012320e-01 -2.452397e+01 < Energy of MO: 2 occ -5.664574e-01 -1.541421e+01 < Energy of MO: 3 occ -5.601002e-01 -1.524122e+01 < Energy of MO: 4 occ -4.862939e-01 -1.323284e+01 < Energy of MO: 5 occ -4.692206e-01 -1.276824e+01 < Energy of MO: 6 occ -4.631768e-01 -1.260378e+01 < Energy of MO: 7 unocc 1.376717e-01 3.746267e+00 < Energy of MO: 8 unocc 1.425082e-01 3.877877e+00 < Energy of MO: 9 unocc 1.581496e-01 4.303503e+00 < Energy of MO: 10 unocc 1.722741e-01 4.687854e+00 < Energy of MO: 11 unocc 1.779955e-01 4.843542e+00 < Energy of MO: 12 unocc 2.129337e-01 5.794266e+00 < Energy of MO: 13 unocc 2.198494e-01 5.982456e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.255207e+01 -3.415620e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.207289e+01 6.006388e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -1.959590e-02 -3.164127e-02 -1.208358e-02 3.913033e-02 -4.980782e-02 -8.042411e-02 -3.071341e-02 9.945939e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 7.964691e-03 -2.060183e-02 1.897777e-03 2.216919e-02 2.024423e-02 -5.236464e-02 4.823668e-03 5.634848e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -2.756059e-02 -1.103944e-02 -1.398136e-02 3.281667e-02 -7.005204e-02 -2.805948e-02 -3.553708e-02 8.341167e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 1.052017e-02 < Mulliken charge(SCF): 0 1 C 4.000000e+00 1.159094e-02 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.204548e-04 < Mulliken charge(SCF): 0 3 H 1.000000e+00 -7.274550e-03 < Mulliken charge(SCF): 0 4 H 1.000000e+00 -5.757310e-03 < Mulliken charge(SCF): 0 5 H 1.000000e+00 -5.523667e-03 < Mulliken charge(SCF): 0 6 H 1.000000e+00 -5.923564e-03 < Mulliken charge(SCF): 0 7 H 1.000000e+00 1.447526e-03 < < | [a.u.] | [Kcal/mol] | < Heats of formation: -2.740571e-02 -1.719734e+01 < < ********** DONE: MNDO-SCF ********** < < < Energies: < | kind | [a.u.] | [eV] | < Core kinetic: 3.772241e-05 1.026487e-03 < Core repulsion: 2.207289e+01 6.006388e+02 < Electronic < (inc. core rep.): -1.255207e+01 -3.415620e+02 < Total: -1.255203e+01 -3.415609e+02 < Error: 7.500400e-09 2.040979e-07 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C -3.366638e-05 3.771380e-02 -1.995552e-05 -1.781548e-05 1.995728e-02 -1.056001e-05 < Atom coordinates: 1 C 2.822891e+00 -2.830255e-02 3.778823e-03 1.493809e+00 -1.497707e-02 1.999667e-03 < Atom coordinates: 2 H -6.617824e-01 1.967919e+00 1.884249e-03 -3.502002e-01 1.041378e+00 9.971017e-04 < Atom coordinates: 3 H -6.956941e-01 -9.833748e-01 -1.738223e+00 -3.681455e-01 -5.203795e-01 -9.198278e-01 < Atom coordinates: 4 H -6.993715e-01 -9.840727e-01 1.703667e+00 -3.700915e-01 -5.207488e-01 9.015420e-01 < Atom coordinates: 5 H 3.499828e+00 9.826282e-01 -1.702062e+00 1.852029e+00 5.199845e-01 -9.006922e-01 < Atom coordinates: 6 H 3.458499e+00 9.901751e-01 1.719653e+00 1.830159e+00 5.239781e-01 9.100014e-01 < Atom coordinates: 7 H 3.515174e+00 -1.965837e+00 1.766398e-05 1.860150e+00 -1.040276e+00 9.347373e-06 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.409688e+00 4.008520e-03 9.965612e-04 7.459748e-01 2.121217e-03 5.273575e-04 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04 < < | i-th | atom type | px[a.u.] | py[a.u.] | pz[a.u.] | | px[u] | py[u] | pz[u] | [u] = [(g/Mol)*(angst/fs)] < Atom momenta: 0 C -1.711762e-03 -4.096345e-03 -1.012783e-03 -1.426303e-01 -3.413225e-01 -8.438880e-02 < Atom momenta: 1 C 9.019174e-04 2.199955e-03 -3.180134e-05 7.515108e-02 1.833084e-01 -2.649805e-03 < Atom momenta: 2 H -1.610616e-03 2.233461e-03 -2.329332e-05 -1.342024e-01 1.861002e-01 -1.940886e-03 < Atom momenta: 3 H -3.670988e-04 9.694879e-04 1.385098e-03 -3.058803e-02 8.078131e-02 1.154115e-01 < Atom momenta: 4 H -7.370246e-04 4.120626e-04 -4.667046e-04 -6.141161e-02 3.433458e-02 -3.888755e-02 < Atom momenta: 5 H 1.039149e-03 -1.254935e-04 6.339445e-05 8.658572e-02 -1.045658e-02 5.282259e-03 < Atom momenta: 6 H 1.278255e-03 -1.767884e-04 1.078289e-05 1.065089e-01 -1.473066e-02 8.984705e-04 < Atom momenta: 7 H 1.207180e-03 -1.416341e-03 7.530629e-05 1.005867e-01 -1.180147e-01 6.274798e-03 < < Time in [fs]: 0.250000 < ========== DONE: MD step 5 < ********** DONE: Molecular dynamics ********** > Error in mndo::Mndo::DoSCF: SCF did not met convergence criterion. maxIterationsSCF=50 > > key value pairs: > backtrace: > ../src/molds(+0x2a18f) [0x5609ea85918f] > ../src/molds(+0x2a302) [0x5609ea859302] > ../src/molds(+0x1edc5) [0x5609ea84ddc5] > ../src/molds(+0xdbbcd) [0x5609ea90abcd] > ../src/molds(+0xf305a) [0x5609ea92205a] > ../src/molds(+0xf3640) [0x5609ea922640] > ../src/molds(+0x29292) [0x5609ea858292] > /lib/x86_64-linux-gnu/libc.so.6(__libc_start_main+0xea) [0x7f52286e6d0a] > ../src/molds(+0x2939a) [0x5609ea85839a] < >>>>> The MolDS finished normally! <<<<< > >>>>> The MolDS finished abnormally.............. <<<<< --------------------------------------------------- ---------- Test of MNDO/CIS-singlet-force -------- ---------- Without Davidson for the CIS -------- --------------------------------------------------- >>> C2H6 <<< MPI processes: 1 MKL_NUM_THREADS:1 OMP_NUM_THREADS:1 command: ../src/molds < c2h6_mndo_directCIS_singlet_force.in > temp.dat command: diff c2h6_mndo_directCIS_singlet_force.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < < < < MNDO-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.315630e+00 -3.580040e+01 < Energy of MO: 1 occ -9.012459e-01 -2.452434e+01 < Energy of MO: 2 occ -5.665117e-01 -1.541569e+01 < Energy of MO: 3 occ -5.600988e-01 -1.524119e+01 < Energy of MO: 4 occ -4.863008e-01 -1.323303e+01 < Energy of MO: 5 occ -4.692403e-01 -1.276878e+01 < Energy of MO: 6 occ -4.631586e-01 -1.260329e+01 < Energy of MO: 7 unocc 1.376577e-01 3.745888e+00 < Energy of MO: 8 unocc 1.425368e-01 3.878655e+00 < Energy of MO: 9 unocc 1.581580e-01 4.303733e+00 < Energy of MO: 10 unocc 1.722615e-01 4.687511e+00 < Energy of MO: 11 unocc 1.780244e-01 4.844330e+00 < Energy of MO: 12 unocc 2.129567e-01 5.794894e+00 < Energy of MO: 13 unocc 2.198782e-01 5.983239e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.255203e+01 -3.415609e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.207380e+01 6.006635e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -1.995847e-02 -3.192655e-02 -1.222776e-02 3.958742e-02 -5.072938e-02 -8.114922e-02 -3.107987e-02 1.006212e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 7.728444e-03 -2.059097e-02 1.916641e-03 2.207692e-02 1.964375e-02 -5.233704e-02 4.871616e-03 5.611395e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -2.768691e-02 -1.133558e-02 -1.414440e-02 3.309267e-02 -7.037313e-02 -2.881219e-02 -3.595149e-02 8.411319e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 1.051891e-02 < Mulliken charge(SCF): 0 1 C 4.000000e+00 1.158409e-02 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.415141e-04 < Mulliken charge(SCF): 0 3 H 1.000000e+00 -7.292748e-03 < Mulliken charge(SCF): 0 4 H 1.000000e+00 -5.764821e-03 < Mulliken charge(SCF): 0 5 H 1.000000e+00 -5.526590e-03 < Mulliken charge(SCF): 0 6 H 1.000000e+00 -5.926177e-03 < Mulliken charge(SCF): 0 7 H 1.000000e+00 1.465817e-03 < < | [a.u.] | [Kcal/mol] | < Heats of formation: -2.736798e-02 -1.717367e+01 < < ********** DONE: MNDO-SCF ********** < < < ********** START: MNDO-CIS ********** < ----------- START: Calculation of the CIS matrix ----------- < ----------- DONE: Calculation of the CIS matrix ----------- < < ====== START: Direct-CIS ===== < < ====== DONE: Direct-CIS ===== < < < | i-th | e[a.u.] | e[eV] | dominant eigenvector coefficients (occ. -> vir.) | < Excitation energies: 1 3.011267e-01 8.194141e+00 6.653826e-01 (6 -> 7) < Excitation energies: 2 3.326270e-01 9.051315e+00 5.822900e-01 (5 -> 7) < Excitation energies: 3 3.369532e-01 9.169038e+00 3.906342e-01 (6 -> 10) < Excitation energies: 4 3.393677e-01 9.234738e+00 4.965736e-01 (6 -> 8) < Excitation energies: 5 3.395975e-01 9.240993e+00 3.882422e-01 (6 -> 9) < Excitation energies: 6 3.412425e-01 9.285754e+00 -5.484816e-01 (6 -> 10) < Excitation energies: 7 3.418933e-01 9.303464e+00 5.579557e-01 (5 -> 9) < Excitation energies: 8 3.423549e-01 9.316026e+00 5.991176e-01 (5 -> 7) < Excitation energies: 9 3.479466e-01 9.468185e+00 5.711426e-01 (4 -> 9) < Excitation energies: 10 3.516116e-01 9.567916e+00 -6.599955e-01 (5 -> 11) < Excitation energies: 11 3.553193e-01 9.668806e+00 7.318305e-01 (4 -> 7) < Excitation energies: 12 3.586735e-01 9.760082e+00 -4.618421e-01 (5 -> 9) < Excitation energies: 13 3.591264e-01 9.772405e+00 5.257466e-01 (6 -> 11) < Excitation energies: 14 3.736993e-01 1.016896e+01 8.979543e-01 (4 -> 10) < Excitation energies: 15 3.740045e-01 1.017726e+01 7.641536e-01 (4 -> 11) < Excitation energies: 16 3.934360e-01 1.070602e+01 6.728356e-01 (6 -> 12) < Excitation energies: 17 3.947604e-01 1.074206e+01 6.318132e-01 (5 -> 12) < Excitation energies: 18 4.020398e-01 1.094015e+01 8.509302e-01 (6 -> 13) < Excitation energies: 19 4.068884e-01 1.107209e+01 8.008212e-01 (5 -> 13) < Excitation energies: 20 4.129235e-01 1.123631e+01 -7.989012e-01 (4 -> 13) < Excitation energies: 21 4.332781e-01 1.179019e+01 8.812789e-01 (4 -> 12) < Excitation energies: 22 4.490127e-01 1.221835e+01 6.679468e-01 (3 -> 9) < Excitation energies: 23 4.536810e-01 1.234539e+01 6.165123e-01 (2 -> 9) < Excitation energies: 24 4.593846e-01 1.250059e+01 8.477829e-01 (3 -> 7) < Excitation energies: 25 4.626100e-01 1.258836e+01 7.263365e-01 (3 -> 8) < Excitation energies: 26 4.651862e-01 1.265846e+01 7.653383e-01 (2 -> 7) < Excitation energies: 27 4.721316e-01 1.284746e+01 8.039394e-01 (2 -> 8) < Excitation energies: 28 4.817796e-01 1.311000e+01 9.093485e-01 (3 -> 10) < Excitation energies: 29 4.852509e-01 1.320445e+01 7.022122e-01 (3 -> 11) < Excitation energies: 30 4.908436e-01 1.335664e+01 7.016672e-01 (2 -> 10) < Excitation energies: 31 4.943882e-01 1.345310e+01 9.212115e-01 (2 -> 11) < Excitation energies: 32 5.278149e-01 1.436269e+01 8.144999e-01 (3 -> 13) < Excitation energies: 33 5.344688e-01 1.454375e+01 7.119911e-01 (2 -> 13) < Excitation energies: 34 5.358615e-01 1.458165e+01 8.298374e-01 (3 -> 12) < Excitation energies: 35 5.418551e-01 1.474475e+01 8.993310e-01 (2 -> 12) < Excitation energies: 36 7.737954e-01 2.105621e+01 9.867442e-01 (1 -> 7) < Excitation energies: 37 7.773760e-01 2.115365e+01 9.811282e-01 (1 -> 8) < Excitation energies: 38 7.959520e-01 2.165913e+01 9.737620e-01 (1 -> 9) < Excitation energies: 39 8.069113e-01 2.195735e+01 9.853436e-01 (1 -> 10) < Excitation energies: 40 8.111176e-01 2.207181e+01 9.827356e-01 (1 -> 11) < Excitation energies: 41 8.524795e-01 2.319733e+01 9.441049e-01 (1 -> 13) < Excitation energies: 42 8.579763e-01 2.334691e+01 9.494105e-01 (1 -> 12) < Excitation energies: 43 1.156902e+00 3.148117e+01 8.521422e-01 (0 -> 9) < Excitation energies: 44 1.182231e+00 3.217039e+01 9.879524e-01 (0 -> 7) < Excitation energies: 45 1.187374e+00 3.231035e+01 9.450683e-01 (0 -> 8) < Excitation energies: 46 1.209078e+00 3.290095e+01 9.933182e-01 (0 -> 10) < Excitation energies: 47 1.214460e+00 3.304739e+01 9.923907e-01 (0 -> 11) < Excitation energies: 48 1.251950e+00 3.406758e+01 8.966761e-01 (0 -> 13) < Excitation energies: 49 1.264508e+00 3.440929e+01 9.869124e-01 (0 -> 12) < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total dipole moment: 0 -1.995847e-02 -3.192655e-02 -1.222776e-02 3.958742e-02 -5.072938e-02 -8.114922e-02 -3.107987e-02 1.006212e-01 < Total dipole moment: 1 -6.026322e-03 -2.770573e-02 -7.716075e-03 2.938472e-02 -1.531739e-02 -7.042096e-02 -1.961231e-02 7.468853e-02 < Total dipole moment: 2 3.322221e-03 -2.399805e-02 -5.333043e-03 2.480695e-02 8.444245e-03 -6.099696e-02 -1.355525e-02 6.305299e-02 < Total dipole moment: 3 3.653621e-02 -1.860629e-02 2.103777e-03 4.105502e-02 9.286581e-02 -4.729249e-02 5.347268e-03 1.043515e-01 < Total dipole moment: 4 3.620669e-02 -2.106372e-02 2.930467e-04 4.188902e-02 9.202823e-02 -5.353864e-02 7.448506e-04 1.064713e-01 < Total dipole moment: 5 1.512764e-02 -2.217395e-02 -2.333096e-03 2.694388e-02 3.845063e-02 -5.636056e-02 -5.930140e-03 6.848453e-02 < Total dipole moment: 6 2.676559e-02 -1.917314e-02 -1.517795e-03 3.295922e-02 6.803136e-02 -4.873328e-02 -3.857852e-03 8.377399e-02 < Total dipole moment: 7 -8.192142e-03 -2.960778e-02 -7.725987e-03 3.167684e-02 -2.082235e-02 -7.525548e-02 -1.963751e-02 8.051452e-02 < Total dipole moment: 8 -3.691392e-02 -2.817138e-02 -1.265158e-02 4.812823e-02 -9.382585e-02 -7.160453e-02 -3.215711e-02 1.223298e-01 < Total dipole moment: 9 3.409517e-03 -3.392240e-02 -1.432582e-02 3.698085e-02 8.666130e-03 -8.622215e-02 -3.641261e-02 9.399596e-02 < Total dipole moment: 10 -4.597381e-02 -3.424075e-02 -8.768531e-03 5.799058e-02 -1.168538e-01 -8.703133e-02 -2.228739e-02 1.473974e-01 < Total dipole moment: 11 -1.802043e-02 -3.009482e-02 -1.318016e-02 3.747200e-02 -4.580338e-02 -7.649341e-02 -3.350063e-02 9.524434e-02 < Total dipole moment: 12 -4.887768e-03 -2.922452e-02 -7.294540e-03 3.051513e-02 -1.242347e-02 -7.428134e-02 -1.854087e-02 7.756174e-02 < Total dipole moment: 13 1.165314e-02 -2.674171e-02 -3.667489e-03 2.940009e-02 2.961933e-02 -6.797066e-02 -9.321828e-03 7.472758e-02 < Total dipole moment: 14 2.085400e-02 -2.663268e-02 -2.047896e-02 3.954209e-02 5.300558e-02 -6.769354e-02 -5.205234e-02 1.005060e-01 < Total dipole moment: 15 -1.991653e-02 -4.418243e-02 -8.452374e-03 4.919550e-02 -5.062278e-02 -1.123005e-01 -2.148380e-02 1.250425e-01 < Total dipole moment: 16 -1.910499e-02 -1.611953e-02 8.075904e-03 2.626900e-02 -4.856005e-02 -4.097177e-02 2.052691e-02 6.676914e-02 < Total dipole moment: 17 -4.645460e-02 -1.652726e-02 -6.985405e-03 4.979936e-02 -1.180758e-01 -4.200812e-02 -1.775513e-02 1.265774e-01 < Total dipole moment: 18 1.238301e-01 1.016073e-03 1.504038e-02 1.247443e-01 3.147449e-01 2.582601e-03 3.822883e-02 3.170685e-01 < Total dipole moment: 19 3.100935e-02 -1.469296e-02 -3.429399e-03 3.448512e-02 7.881793e-02 -3.734579e-02 -8.716665e-03 8.765246e-02 < Total dipole moment: 20 3.630239e-02 -2.367175e-02 -1.139943e-02 4.481252e-02 9.227148e-02 -6.016760e-02 -2.897446e-02 1.139021e-01 < Total dipole moment: 21 -9.723791e-02 -1.525704e-02 -9.059092e-03 9.884359e-02 -2.471542e-01 -3.877953e-02 -2.302592e-02 2.512354e-01 < Total dipole moment: 22 -7.082318e-02 -4.929485e-02 -6.069525e-03 8.650286e-02 -1.800146e-01 -1.252950e-01 -1.542720e-02 2.198684e-01 < Total dipole moment: 23 -6.235185e-03 -2.331833e-02 -2.129606e-02 3.218919e-02 -1.584826e-02 -5.926930e-02 -5.412919e-02 8.181679e-02 < Total dipole moment: 24 -1.330821e-01 -5.969129e-02 -2.496002e-02 1.479760e-01 -3.382609e-01 -1.517202e-01 -6.344205e-02 3.761175e-01 < Total dipole moment: 25 -7.651195e-02 -5.863066e-02 -1.705466e-02 9.789022e-02 -1.944740e-01 -1.490243e-01 -4.334862e-02 2.488122e-01 < Total dipole moment: 26 -7.299839e-02 -4.005414e-02 -3.275613e-02 8.947661e-02 -1.855434e-01 -1.018075e-01 -8.325779e-02 2.274269e-01 < Total dipole moment: 27 -1.279659e-02 -3.250343e-02 -2.585636e-02 4.346007e-02 -3.252571e-02 -8.261551e-02 -6.572034e-02 1.104645e-01 < Total dipole moment: 28 -5.917547e-02 -5.124542e-02 -1.780036e-02 8.027877e-02 -1.504091e-01 -1.302529e-01 -4.524402e-02 2.040483e-01 < Total dipole moment: 29 -5.032181e-02 -5.031005e-02 -1.868151e-02 7.356891e-02 -1.279053e-01 -1.278754e-01 -4.748368e-02 1.869936e-01 < Total dipole moment: 30 -3.031366e-02 -4.281142e-02 -1.994426e-02 5.612049e-02 -7.704965e-02 -1.088158e-01 -5.069325e-02 1.426441e-01 < Total dipole moment: 31 -2.404674e-02 -4.167180e-02 -2.078058e-02 5.240817e-02 -6.112073e-02 -1.059192e-01 -5.281897e-02 1.332083e-01 < Total dipole moment: 32 -3.993297e-02 -4.285911e-02 -3.203376e-03 5.866692e-02 -1.014995e-01 -1.089370e-01 -8.142171e-03 1.491165e-01 < Total dipole moment: 33 -1.460512e-02 -1.513680e-02 -1.602829e-02 2.644500e-02 -3.712251e-02 -3.847391e-02 -4.073986e-02 6.721651e-02 < Total dipole moment: 34 -1.316545e-01 -3.482224e-02 -7.636538e-03 1.363958e-01 -3.346324e-01 -8.850932e-02 -1.941015e-02 3.466836e-01 < Total dipole moment: 35 -7.925353e-02 -4.845465e-03 -1.982648e-02 8.183942e-02 -2.014424e-01 -1.231594e-02 -5.039390e-02 2.080151e-01 < Total dipole moment: 36 -7.244637e-02 -5.805915e-02 -3.669878e-02 9.983057e-02 -1.841403e-01 -1.475717e-01 -9.327902e-02 2.537440e-01 < Total dipole moment: 37 1.048624e-02 -5.819467e-02 -2.177050e-02 6.301218e-02 2.665336e-02 -1.479161e-01 -5.533509e-02 1.601610e-01 < Total dipole moment: 38 1.996066e-02 -4.728268e-02 -1.511507e-02 5.350276e-02 5.073494e-02 -1.201806e-01 -3.841868e-02 1.359905e-01 < Total dipole moment: 39 5.902616e-02 -3.515478e-02 -2.310073e-02 7.248165e-02 1.500296e-01 -8.935454e-02 -5.871622e-02 1.842300e-01 < Total dipole moment: 40 -5.569865e-03 -6.523708e-02 -1.138547e-02 6.645697e-02 -1.415719e-02 -1.658161e-01 -2.893900e-02 1.689168e-01 < Total dipole moment: 41 7.824153e-02 -3.127040e-02 -1.166124e-02 8.506209e-02 1.988702e-01 -7.948144e-02 -2.963993e-02 2.162063e-01 < Total dipole moment: 42 -7.260845e-02 -2.727878e-02 -1.239708e-02 7.854811e-02 -1.845523e-01 -6.933575e-02 -3.151024e-02 1.996494e-01 < Total dipole moment: 43 -2.653771e-02 -5.921205e-02 -2.229692e-02 6.861101e-02 -6.745214e-02 -1.505021e-01 -5.667314e-02 1.743918e-01 < Total dipole moment: 44 -1.288704e-01 -7.185995e-02 -4.392073e-02 1.539496e-01 -3.275560e-01 -1.826498e-01 -1.116354e-01 3.913009e-01 < Total dipole moment: 45 -4.426402e-02 -7.094501e-02 -2.840219e-02 8.831298e-02 -1.125080e-01 -1.803243e-01 -7.219119e-02 2.244693e-01 < Total dipole moment: 46 4.572724e-03 -4.854419e-02 -3.024851e-02 5.737962e-02 1.162271e-02 -1.233871e-01 -7.688407e-02 1.458445e-01 < Total dipole moment: 47 -6.142957e-02 -7.920072e-02 -1.832626e-02 1.018931e-01 -1.561384e-01 -2.013082e-01 -4.658073e-02 2.589864e-01 < Total dipole moment: 48 2.163605e-02 -4.750911e-02 -1.927178e-02 5.564742e-02 5.499336e-02 -1.207561e-01 -4.898398e-02 1.414417e-01 < Total dipole moment: 49 -1.404085e-01 -4.015166e-02 -1.945947e-02 1.473274e-01 -3.568828e-01 -1.020554e-01 -4.946104e-02 3.744690e-01 < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic dipole moment: 0 7.728444e-03 -2.059097e-02 1.916641e-03 2.207692e-02 1.964375e-02 -5.233704e-02 4.871616e-03 5.611395e-02 < Electronic dipole moment: 1 2.166059e-02 -1.637015e-02 6.428326e-03 2.790137e-02 5.505574e-02 -4.160878e-02 1.633918e-02 7.091822e-02 < Electronic dipole moment: 2 3.100913e-02 -1.266246e-02 8.811358e-03 3.463444e-02 7.881737e-02 -3.218478e-02 2.239624e-02 8.803198e-02 < Electronic dipole moment: 3 6.422313e-02 -7.270710e-03 1.624818e-02 6.664440e-02 1.632389e-01 -1.848030e-02 4.129876e-02 1.693932e-01 < Electronic dipole moment: 4 6.389360e-02 -9.728132e-03 1.443745e-02 6.622287e-02 1.624014e-01 -2.472645e-02 3.669634e-02 1.683218e-01 < Electronic dipole moment: 5 4.281455e-02 -1.083836e-02 1.181130e-02 4.571720e-02 1.088238e-01 -2.754838e-02 3.002135e-02 1.162016e-01 < Electronic dipole moment: 6 5.445250e-02 -7.837560e-03 1.262661e-02 5.644407e-02 1.384045e-01 -1.992109e-02 3.209364e-02 1.434666e-01 < Electronic dipole moment: 7 1.949477e-02 -1.827219e-02 6.418414e-03 2.747936e-02 4.955077e-02 -4.644329e-02 1.631398e-02 6.984558e-02 < Electronic dipole moment: 8 -9.227008e-03 -1.683580e-02 1.492825e-03 1.925644e-02 -2.345272e-02 -4.279234e-02 3.794383e-03 4.894499e-02 < Electronic dipole moment: 9 3.109643e-02 -2.258681e-02 -1.814193e-04 3.843416e-02 7.903926e-02 -5.740997e-02 -4.611221e-04 9.768992e-02 < Electronic dipole moment: 10 -1.828690e-02 -2.290517e-02 5.375870e-03 2.979861e-02 -4.648067e-02 -5.821914e-02 1.366410e-02 7.574054e-02 < Electronic dipole moment: 11 9.666482e-03 -1.875923e-02 9.642425e-04 2.112533e-02 2.456975e-02 -4.768123e-02 2.450860e-03 5.369524e-02 < Electronic dipole moment: 12 2.279914e-02 -1.788894e-02 6.849861e-03 2.977811e-02 5.794966e-02 -4.546915e-02 1.741061e-02 7.568842e-02 < Electronic dipole moment: 13 3.934005e-02 -1.540612e-02 1.047691e-02 4.352877e-02 9.999246e-02 -3.915847e-02 2.662966e-02 1.106391e-01 < Electronic dipole moment: 14 4.854091e-02 -1.529710e-02 -6.334560e-03 5.128692e-02 1.233787e-01 -3.888136e-02 -1.610085e-02 1.303584e-01 < Electronic dipole moment: 15 7.770382e-03 -3.284684e-02 5.692027e-03 3.423000e-02 1.975035e-02 -8.348836e-02 1.446769e-02 8.700401e-02 < Electronic dipole moment: 16 8.581922e-03 -4.783947e-03 2.222031e-02 2.429563e-02 2.181307e-02 -1.215958e-02 5.647839e-02 6.175334e-02 < Electronic dipole moment: 17 -1.876769e-02 -5.191681e-03 7.158996e-03 2.074683e-02 -4.770272e-02 -1.319594e-02 1.819636e-02 5.273319e-02 < Electronic dipole moment: 18 1.515171e-01 1.235166e-02 2.918478e-02 1.547958e-01 3.851180e-01 3.139479e-02 7.418032e-02 3.934517e-01 < Electronic dipole moment: 19 5.869627e-02 -3.357377e-03 1.071500e-02 5.976065e-02 1.491911e-01 -8.533603e-03 2.723482e-02 1.518964e-01 < Electronic dipole moment: 20 6.398930e-02 -1.233617e-02 2.744975e-03 6.522535e-02 1.626446e-01 -3.135541e-02 6.977031e-03 1.657863e-01 < Electronic dipole moment: 21 -6.955100e-02 -3.921452e-03 5.085309e-03 6.984683e-02 -1.767810e-01 -9.967339e-03 1.292557e-02 1.775330e-01 < Electronic dipole moment: 22 -4.313627e-02 -3.795927e-02 8.074876e-03 5.802454e-02 -1.096415e-01 -9.648285e-02 2.052429e-02 1.474837e-01 < Electronic dipole moment: 23 2.145173e-02 -1.198275e-02 -7.151657e-03 2.559119e-02 5.452486e-02 -3.045712e-02 -1.817770e-02 6.504633e-02 < Electronic dipole moment: 24 -1.053952e-01 -4.835571e-02 -1.081562e-02 1.164620e-01 -2.678878e-01 -1.229080e-01 -2.749056e-02 2.960169e-01 < Electronic dipole moment: 25 -4.882504e-02 -4.729508e-02 -2.910255e-03 6.803807e-02 -1.241009e-01 -1.202121e-01 -7.397132e-03 1.729355e-01 < Electronic dipole moment: 26 -4.531148e-02 -2.871856e-02 -1.861173e-02 5.678276e-02 -1.151703e-01 -7.299531e-02 -4.730630e-02 1.443274e-01 < Electronic dipole moment: 27 1.489032e-02 -2.116785e-02 -1.171196e-02 2.840721e-02 3.784742e-02 -5.380332e-02 -2.976885e-02 7.220394e-02 < Electronic dipole moment: 28 -3.148855e-02 -3.990983e-02 -3.655963e-03 5.096754e-02 -8.003593e-02 -1.014407e-01 -9.292533e-03 1.295466e-01 < Electronic dipole moment: 29 -2.263490e-02 -3.897447e-02 -4.537111e-03 4.529827e-02 -5.753219e-02 -9.906324e-02 -1.153219e-02 1.151367e-01 < Electronic dipole moment: 30 -2.626746e-03 -3.147584e-02 -5.799855e-03 3.211334e-02 -6.676523e-03 -8.000362e-02 -1.474176e-02 8.162398e-02 < Electronic dipole moment: 31 3.640173e-03 -3.033621e-02 -6.636175e-03 3.126620e-02 9.252398e-03 -7.710698e-02 -1.686748e-02 7.947078e-02 < Electronic dipole moment: 32 -1.224606e-02 -3.152353e-02 1.094103e-02 3.554441e-02 -3.112638e-02 -8.012484e-02 2.780932e-02 9.034489e-02 < Electronic dipole moment: 33 1.308180e-02 -3.801214e-03 -1.883891e-03 1.375251e-02 3.325062e-02 -9.661723e-03 -4.788374e-03 3.495541e-02 < Electronic dipole moment: 34 -1.039676e-01 -2.348666e-02 6.507863e-03 1.067859e-01 -2.642593e-01 -5.969714e-02 1.654134e-02 2.714228e-01 < Electronic dipole moment: 35 -5.156662e-02 6.490119e-03 -5.682081e-03 5.228311e-02 -1.310693e-01 1.649624e-02 -1.444241e-02 1.328904e-01 < Electronic dipole moment: 36 -4.475946e-02 -4.672356e-02 -2.255438e-02 6.852153e-02 -1.137672e-01 -1.187595e-01 -5.732754e-02 1.741644e-01 < Electronic dipole moment: 37 3.817315e-02 -4.685908e-02 -7.626096e-03 6.091896e-02 9.702649e-02 -1.191039e-01 -1.938361e-02 1.548406e-01 < Electronic dipole moment: 38 4.764757e-02 -3.594710e-02 -9.706673e-04 5.969445e-02 1.211081e-01 -9.136843e-02 -2.467191e-03 1.517282e-01 < Electronic dipole moment: 39 8.671307e-02 -2.381919e-02 -8.956332e-03 9.036995e-02 2.204027e-01 -6.054236e-02 -2.276473e-02 2.296975e-01 < Electronic dipole moment: 40 2.211705e-02 -5.390149e-02 2.758926e-03 5.832792e-02 5.621594e-02 -1.370040e-01 7.012492e-03 1.482548e-01 < Electronic dipole moment: 41 1.059284e-01 -1.993482e-02 2.483158e-03 1.078165e-01 2.692433e-01 -5.066926e-02 6.311560e-03 2.740423e-01 < Electronic dipole moment: 42 -4.492154e-02 -1.594319e-02 1.747321e-03 4.769888e-02 -1.141792e-01 -4.052357e-02 4.441247e-03 1.212385e-01 < Electronic dipole moment: 43 1.149204e-03 -4.787647e-02 -8.152523e-03 4.857922e-02 2.920985e-03 -1.216899e-01 -2.072165e-02 1.234761e-01 < Electronic dipole moment: 44 -1.011835e-01 -6.052437e-02 -2.977633e-02 1.216057e-01 -2.571829e-01 -1.538376e-01 -7.568390e-02 3.090908e-01 < Electronic dipole moment: 45 -1.657711e-02 -5.960942e-02 -1.425779e-02 6.349306e-02 -4.213482e-02 -1.515121e-01 -3.623970e-02 1.613833e-01 < Electronic dipole moment: 46 3.225964e-02 -3.720861e-02 -1.610411e-02 5.181223e-02 8.199584e-02 -9.457487e-02 -4.093258e-02 1.316936e-01 < Electronic dipole moment: 47 -3.374265e-02 -6.786513e-02 -4.181863e-03 7.590607e-02 -8.576529e-02 -1.724960e-01 -1.062924e-02 1.929340e-01 < Electronic dipole moment: 48 4.932296e-02 -3.617353e-02 -5.127374e-03 6.138052e-02 1.253665e-01 -9.194396e-02 -1.303249e-02 1.560138e-01 < Electronic dipole moment: 49 -1.127216e-01 -2.881608e-02 -5.315066e-03 1.164679e-01 -2.865097e-01 -7.324318e-02 -1.350955e-02 2.960319e-01 < < | from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Transition dipole moment: 0 -> 1 -2.360387e-01 -2.256699e-01 -4.342440e-02 3.294342e-01 -5.999508e-01 -5.735959e-01 -1.103738e-01 8.373384e-01 < Transition dipole moment: 0 -> 2 -4.875575e-02 -3.176503e-02 -5.235533e-02 7.827656e-02 -1.239248e-01 -8.073866e-02 -1.330740e-01 1.989592e-01 < Transition dipole moment: 0 -> 3 2.744887e-01 2.689792e-01 7.443261e-01 8.376844e-01 6.976807e-01 6.836770e-01 1.891889e+00 2.129182e+00 < Transition dipole moment: 0 -> 4 3.996167e-01 5.793968e-01 -5.636635e-01 9.017266e-01 1.015725e+00 1.472680e+00 -1.432690e+00 2.291961e+00 < Transition dipole moment: 0 -> 5 4.877005e-01 4.122252e-01 1.006981e-01 6.464684e-01 1.239611e+00 1.047772e+00 2.559490e-01 1.643159e+00 < Transition dipole moment: 0 -> 6 3.355234e-01 3.723608e-01 -2.518488e-01 5.609423e-01 8.528156e-01 9.464469e-01 -6.401358e-01 1.425773e+00 < Transition dipole moment: 0 -> 7 6.632080e-02 -3.983251e-01 -6.828335e-01 7.932988e-01 1.685707e-01 -1.012442e+00 -1.735590e+00 2.016365e+00 < Transition dipole moment: 0 -> 8 -1.583529e-01 1.902825e-02 -1.090962e+00 1.102559e+00 -4.024930e-01 4.836501e-02 -2.772951e+00 2.802427e+00 < Transition dipole moment: 0 -> 9 1.401469e+00 -5.990980e-01 -9.663070e-02 1.527211e+00 3.562181e+00 -1.522755e+00 -2.456108e-01 3.881783e+00 < Transition dipole moment: 0 -> 10 5.665600e-02 -5.238240e-03 -9.074267e-02 1.071054e-01 1.440052e-01 -1.331428e-02 -2.306449e-01 2.722349e-01 < Transition dipole moment: 0 -> 11 -1.214588e-01 1.677669e-01 -5.925346e-01 6.276904e-01 -3.087174e-01 4.264210e-01 -1.506073e+00 1.595430e+00 < Transition dipole moment: 0 -> 12 1.794251e-01 1.052361e+00 -5.155568e-03 1.067559e+00 4.560532e-01 2.674835e+00 -1.310415e-02 2.713466e+00 < Transition dipole moment: 0 -> 13 -1.125155e-01 -7.193078e-01 3.494532e-02 7.288927e-01 -2.859860e-01 -1.828298e+00 8.882217e-02 1.852661e+00 < Transition dipole moment: 0 -> 14 5.853659e-03 -2.196325e-02 7.292479e-04 2.274162e-02 1.487852e-02 -5.582502e-02 1.853564e-03 5.780346e-02 < Transition dipole moment: 0 -> 15 -4.714417e-03 -2.031786e-02 1.904090e-02 2.824177e-02 -1.198286e-02 -5.164287e-02 4.839716e-02 7.178342e-02 < Transition dipole moment: 0 -> 16 -3.144012e-03 2.595708e-02 3.117561e-03 2.633200e-02 -7.991283e-03 6.597634e-02 7.924051e-03 6.692928e-02 < Transition dipole moment: 0 -> 17 5.716681e-03 -3.902989e-02 1.927063e-02 4.390183e-02 1.453036e-02 -9.920411e-02 4.898107e-02 1.115873e-01 < Transition dipole moment: 0 -> 18 1.217759e-02 4.431777e-02 5.355387e-01 5.375073e-01 3.095236e-02 1.126446e-01 1.361204e+00 1.366208e+00 < Transition dipole moment: 0 -> 19 1.834014e-01 3.809597e-01 -6.849096e-02 4.283193e-01 4.661599e-01 9.683032e-01 -1.740867e-01 1.088679e+00 < Transition dipole moment: 0 -> 20 -4.301625e-01 3.593323e-01 3.918252e-02 5.618672e-01 -1.093364e+00 9.133318e-01 9.959205e-02 1.428124e+00 < Transition dipole moment: 0 -> 21 1.154782e-02 -1.003148e-02 -3.862933e-03 1.577673e-02 2.935165e-02 -2.549748e-02 -9.818599e-03 4.010044e-02 < Transition dipole moment: 0 -> 22 -7.588915e-03 4.051621e-03 5.564166e-03 1.024535e-02 -1.928910e-02 1.029820e-02 1.414270e-02 2.604109e-02 < Transition dipole moment: 0 -> 23 -1.116728e-02 8.656840e-03 9.517955e-05 1.413004e-02 -2.838440e-02 2.200350e-02 2.419223e-04 3.591499e-02 < Transition dipole moment: 0 -> 24 -5.015880e-03 -3.864287e-04 8.021159e-03 9.468229e-03 -1.274910e-02 -9.822039e-04 2.038776e-02 2.406584e-02 < Transition dipole moment: 0 -> 25 -2.631043e-03 1.489079e-02 -1.733266e-02 2.300172e-02 -6.687445e-03 3.784863e-02 -4.405523e-02 5.846455e-02 < Transition dipole moment: 0 -> 26 -1.126921e-03 -1.840420e-03 1.095856e-02 1.116903e-02 -2.864348e-03 -4.677881e-03 2.785389e-02 2.838884e-02 < Transition dipole moment: 0 -> 27 5.968013e-03 8.010661e-03 -4.444642e-03 1.093356e-02 1.516918e-02 2.036107e-02 -1.129716e-02 2.779034e-02 < Transition dipole moment: 0 -> 28 2.808319e-01 -2.425276e-01 -3.630171e-02 3.728324e-01 7.138037e-01 -6.164438e-01 -9.226977e-02 9.476457e-01 < Transition dipole moment: 0 -> 29 1.950166e-02 -1.269593e-02 3.578731e-02 4.268762e-02 4.956829e-02 -3.226983e-02 9.096228e-02 1.085011e-01 < Transition dipole moment: 0 -> 30 -1.409800e-03 1.685658e-02 -4.273780e-01 4.277126e-01 -3.583354e-03 4.284517e-02 -1.086287e+00 1.087137e+00 < Transition dipole moment: 0 -> 31 -1.729818e-01 -2.439997e-01 -2.899172e-02 3.004980e-01 -4.396759e-01 -6.201854e-01 -7.368961e-02 7.637899e-01 < Transition dipole moment: 0 -> 32 -5.047656e-03 3.107946e-02 8.308221e-02 8.884855e-02 -1.282986e-02 7.899612e-02 2.111739e-01 2.258305e-01 < Transition dipole moment: 0 -> 33 -1.296065e-02 -4.580800e-02 2.501642e-01 2.546536e-01 -3.294268e-02 -1.164323e-01 6.358541e-01 6.472651e-01 < Transition dipole moment: 0 -> 34 1.006160e-02 2.497045e-02 4.982753e-01 4.990021e-01 2.557404e-02 6.346858e-02 1.266490e+00 1.268337e+00 < Transition dipole moment: 0 -> 35 3.174155e-02 5.963399e-01 -8.384091e-03 5.972430e-01 8.067899e-02 1.515745e+00 -2.131024e-02 1.518040e+00 < Transition dipole moment: 0 -> 36 3.822274e-03 -1.521681e-03 -3.664966e-03 5.509743e-03 9.715254e-03 -3.867728e-03 -9.315417e-03 1.400437e-02 < Transition dipole moment: 0 -> 37 6.757494e-03 1.209955e-03 -1.531207e-03 7.033656e-03 1.717584e-02 3.075401e-03 -3.891941e-03 1.787777e-02 < Transition dipole moment: 0 -> 38 -1.340737e-03 5.242873e-03 3.600175e-03 6.499735e-03 -3.407814e-03 1.332606e-02 9.150735e-03 1.652068e-02 < Transition dipole moment: 0 -> 39 -5.562954e-03 5.139471e-03 1.094995e-01 1.097611e-01 -1.413962e-02 1.306323e-02 2.783199e-01 2.789849e-01 < Transition dipole moment: 0 -> 40 1.723193e-02 -9.195695e-02 2.772733e-03 9.359865e-02 4.379920e-02 -2.337313e-01 7.047587e-03 2.379041e-01 < Transition dipole moment: 0 -> 41 -1.134068e-01 2.071375e-03 -4.754686e-04 1.134267e-01 -2.882515e-01 5.264911e-03 -1.208521e-03 2.883021e-01 < Transition dipole moment: 0 -> 42 6.425130e-01 -1.431233e-02 -2.199972e-03 6.426762e-01 1.633106e+00 -3.637832e-02 -5.591773e-03 1.633520e+00 < Transition dipole moment: 0 -> 43 4.552986e-01 7.378789e-03 4.591023e-03 4.553815e-01 1.157254e+00 1.875502e-02 1.166922e-02 1.157465e+00 < Transition dipole moment: 0 -> 44 -1.891843e-02 2.693964e-03 1.152171e-01 1.167910e-01 -4.808586e-02 6.847374e-03 2.928526e-01 2.968532e-01 < Transition dipole moment: 0 -> 45 -6.041973e-02 1.177252e-01 -5.404825e-03 1.324348e-01 -1.535717e-01 2.992278e-01 -1.373770e-02 3.366159e-01 < Transition dipole moment: 0 -> 46 4.070836e-03 3.936023e-04 -9.592921e-04 4.200817e-03 1.034703e-02 1.000437e-03 -2.438278e-03 1.067742e-02 < Transition dipole moment: 0 -> 47 -1.192601e-02 -2.635007e-04 1.776155e-04 1.193024e-02 -3.031289e-02 -6.697522e-04 4.514536e-04 3.032365e-02 < Transition dipole moment: 0 -> 48 7.676737e-01 -3.526627e-03 2.422755e-03 7.676856e-01 1.951232e+00 -8.963793e-03 6.158030e-03 1.951263e+00 < Transition dipole moment: 0 -> 49 7.232074e-03 6.059602e-03 2.367865e-03 9.727716e-03 1.838210e-02 1.540197e-02 6.018514e-03 2.472539e-02 < < < ********** DONE: MNDO-CIS ********** < < < < ========= Initial conditions < Energies: < | kind | [a.u.] | [eV] | < Core kinetic: 0.000000e+00 0.000000e+00 < Core repulsion: 2.207380e+01 6.006635e+02 < Electronic < (inc. core rep.): -1.225091e+01 -3.333668e+02 < Total: -1.225091e+01 -3.333668e+02 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 0.000000e+00 3.779452e-02 0.000000e+00 0.000000e+00 2.000000e-02 0.000000e+00 < Atom coordinates: 1 C 2.822873e+00 -2.834589e-02 3.779452e-03 1.493800e+00 -1.500000e-02 2.000000e-03 < Atom coordinates: 2 H -6.614042e-01 1.967394e+00 1.889726e-03 -3.500000e-01 1.041100e+00 1.000000e-03 < Atom coordinates: 3 H -6.956082e-01 -9.836025e-01 -1.738548e+00 -3.681000e-01 -5.205000e-01 -9.200000e-01 < Atom coordinates: 4 H -6.991987e-01 -9.841694e-01 1.703777e+00 -3.700000e-01 -5.208000e-01 9.016000e-01 < Atom coordinates: 5 H 3.499584e+00 9.826576e-01 -1.702076e+00 1.851900e+00 5.200000e-01 -9.007000e-01 < Atom coordinates: 6 H 3.458199e+00 9.902165e-01 1.719651e+00 1.830000e+00 5.240000e-01 9.100000e-01 < Atom coordinates: 7 H 3.514891e+00 -1.965504e+00 0.000000e+00 1.860000e+00 -1.040100e+00 0.000000e+00 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.409688e+00 4.008514e-03 9.965583e-04 7.459748e-01 2.121214e-03 5.273559e-04 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04 < < | i-th | atom type | px[a.u.] | py[a.u.] | pz[a.u.] | | px[u] | py[u] | pz[u] | [u] = [(g/Mol)*(angst/fs)] < Atom momenta: 0 C 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 < Atom momenta: 1 C 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 < Atom momenta: 2 H 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 < Atom momenta: 3 H 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 < Atom momenta: 4 H 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 < Atom momenta: 5 H 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 < Atom momenta: 6 H 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 < Atom momenta: 7 H 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 < < < ========== START: MD step 1 < ********** START: MNDO-SCF ********** < | RMS density | DIIS error | DIIS on/off | damping on/off | < < < < MNDO-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.315622e+00 -3.580020e+01 < Energy of MO: 1 occ -9.012383e-01 -2.452414e+01 < Energy of MO: 2 occ -5.665074e-01 -1.541557e+01 < Energy of MO: 3 occ -5.600958e-01 -1.524110e+01 < Energy of MO: 4 occ -4.863018e-01 -1.323305e+01 < Energy of MO: 5 occ -4.692370e-01 -1.276869e+01 < Energy of MO: 6 occ -4.631557e-01 -1.260321e+01 < Energy of MO: 7 unocc 1.376545e-01 3.745799e+00 < Energy of MO: 8 unocc 1.425327e-01 3.878544e+00 < Energy of MO: 9 unocc 1.581578e-01 4.303728e+00 < Energy of MO: 10 unocc 1.722592e-01 4.687449e+00 < Energy of MO: 11 unocc 1.780212e-01 4.844243e+00 < Energy of MO: 12 unocc 2.129520e-01 5.794766e+00 < Energy of MO: 13 unocc 2.198746e-01 5.983140e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.255204e+01 -3.415610e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.207368e+01 6.006601e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -1.994820e-02 -3.191752e-02 -1.222404e-02 3.957380e-02 -5.070327e-02 -8.112626e-02 -3.107043e-02 1.005866e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 7.735282e-03 -2.058884e-02 1.918315e-03 2.207748e-02 1.966113e-02 -5.233163e-02 4.875870e-03 5.611536e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -2.768348e-02 -1.132868e-02 -1.414236e-02 3.308656e-02 -7.036440e-02 -2.879464e-02 -3.594630e-02 8.409766e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 1.051354e-02 < Mulliken charge(SCF): 0 1 C 4.000000e+00 1.158692e-02 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.428334e-04 < Mulliken charge(SCF): 0 3 H 1.000000e+00 -7.290961e-03 < Mulliken charge(SCF): 0 4 H 1.000000e+00 -5.763111e-03 < Mulliken charge(SCF): 0 5 H 1.000000e+00 -5.527249e-03 < Mulliken charge(SCF): 0 6 H 1.000000e+00 -5.926880e-03 < Mulliken charge(SCF): 0 7 H 1.000000e+00 1.464900e-03 < < | [a.u.] | [Kcal/mol] | < Heats of formation: -2.736965e-02 -1.717471e+01 < < ********** DONE: MNDO-SCF ********** < < < ********** START: MNDO-CIS ********** < ----------- START: Calculation of the CIS matrix ----------- < ----------- DONE: Calculation of the CIS matrix ----------- < < ====== START: Direct-CIS ===== < < ====== DONE: Direct-CIS ===== < < < | i-th | e[a.u.] | e[eV] | dominant eigenvector coefficients (occ. -> vir.) | < Excitation energies: 1 3.011230e-01 8.194039e+00 6.653853e-01 (6 -> 7) < Excitation energies: 2 3.326245e-01 9.051245e+00 5.823244e-01 (5 -> 7) < Excitation energies: 3 3.369505e-01 9.168962e+00 3.905371e-01 (6 -> 10) < Excitation energies: 4 3.393641e-01 9.234642e+00 4.969418e-01 (6 -> 8) < Excitation energies: 5 3.395945e-01 9.240911e+00 3.877586e-01 (6 -> 9) < Excitation energies: 6 3.412394e-01 9.285671e+00 -5.486303e-01 (6 -> 10) < Excitation energies: 7 3.418903e-01 9.303382e+00 5.576156e-01 (5 -> 9) < Excitation energies: 8 3.423506e-01 9.315908e+00 5.986861e-01 (5 -> 7) < Excitation energies: 9 3.479467e-01 9.468188e+00 5.712863e-01 (4 -> 9) < Excitation energies: 10 3.516067e-01 9.567783e+00 -6.600878e-01 (5 -> 11) < Excitation energies: 11 3.553170e-01 9.668746e+00 7.318258e-01 (4 -> 7) < Excitation energies: 12 3.586699e-01 9.759982e+00 -4.613163e-01 (5 -> 9) < Excitation energies: 13 3.591220e-01 9.772285e+00 5.250614e-01 (6 -> 11) < Excitation energies: 14 3.736983e-01 1.016893e+01 8.978336e-01 (4 -> 10) < Excitation energies: 15 3.740035e-01 1.017724e+01 7.640992e-01 (4 -> 11) < Excitation energies: 16 3.934305e-01 1.070587e+01 6.728679e-01 (6 -> 12) < Excitation energies: 17 3.947555e-01 1.074193e+01 6.318565e-01 (5 -> 12) < Excitation energies: 18 4.020346e-01 1.094000e+01 8.509369e-01 (6 -> 13) < Excitation energies: 19 4.068842e-01 1.107197e+01 8.008482e-01 (5 -> 13) < Excitation energies: 20 4.129202e-01 1.123622e+01 -7.989061e-01 (4 -> 13) < Excitation energies: 21 4.332757e-01 1.179013e+01 8.813295e-01 (4 -> 12) < Excitation energies: 22 4.490104e-01 1.221829e+01 6.679630e-01 (3 -> 9) < Excitation energies: 23 4.536778e-01 1.234530e+01 6.165102e-01 (2 -> 9) < Excitation energies: 24 4.593793e-01 1.250045e+01 8.477583e-01 (3 -> 7) < Excitation energies: 25 4.626035e-01 1.258818e+01 7.263632e-01 (3 -> 8) < Excitation energies: 26 4.651796e-01 1.265828e+01 7.653443e-01 (2 -> 7) < Excitation energies: 27 4.721242e-01 1.284726e+01 8.039561e-01 (2 -> 8) < Excitation energies: 28 4.817749e-01 1.310987e+01 9.093457e-01 (3 -> 10) < Excitation energies: 29 4.852450e-01 1.320429e+01 7.022028e-01 (3 -> 11) < Excitation energies: 30 4.908378e-01 1.335648e+01 7.016568e-01 (2 -> 10) < Excitation energies: 31 4.943816e-01 1.345292e+01 9.212080e-01 (2 -> 11) < Excitation energies: 32 5.278079e-01 1.436250e+01 8.144825e-01 (3 -> 13) < Excitation energies: 33 5.344609e-01 1.454354e+01 7.121282e-01 (2 -> 13) < Excitation energies: 34 5.358543e-01 1.458145e+01 8.299916e-01 (3 -> 12) < Excitation energies: 35 5.418471e-01 1.474453e+01 8.993504e-01 (2 -> 12) < Excitation energies: 36 7.737856e-01 2.105595e+01 9.867446e-01 (1 -> 7) < Excitation energies: 37 7.773655e-01 2.115336e+01 9.811342e-01 (1 -> 8) < Excitation energies: 38 7.959458e-01 2.165896e+01 9.737636e-01 (1 -> 9) < Excitation energies: 39 8.069024e-01 2.195711e+01 9.853436e-01 (1 -> 10) < Excitation energies: 40 8.111082e-01 2.207156e+01 9.827367e-01 (1 -> 11) < Excitation energies: 41 8.524692e-01 2.319705e+01 9.441343e-01 (1 -> 13) < Excitation energies: 42 8.579657e-01 2.334662e+01 9.494434e-01 (1 -> 12) < Excitation energies: 43 1.156896e+00 3.148098e+01 8.521524e-01 (0 -> 9) < Excitation energies: 44 1.182221e+00 3.217012e+01 9.879547e-01 (0 -> 7) < Excitation energies: 45 1.187363e+00 3.231005e+01 9.450980e-01 (0 -> 8) < Excitation energies: 46 1.209069e+00 3.290070e+01 9.933185e-01 (0 -> 10) < Excitation energies: 47 1.214450e+00 3.304712e+01 9.923916e-01 (0 -> 11) < Excitation energies: 48 1.251939e+00 3.406726e+01 8.966647e-01 (0 -> 13) < Excitation energies: 49 1.264497e+00 3.440898e+01 9.869205e-01 (0 -> 12) < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total dipole moment: 0 -1.994820e-02 -3.191752e-02 -1.222404e-02 3.957380e-02 -5.070327e-02 -8.112626e-02 -3.107043e-02 1.005866e-01 < Total dipole moment: 1 -6.014792e-03 -2.769792e-02 -7.712493e-03 2.937405e-02 -1.528808e-02 -7.040110e-02 -1.960321e-02 7.466141e-02 < Total dipole moment: 2 3.332035e-03 -2.399243e-02 -5.329376e-03 2.480204e-02 8.469191e-03 -6.098268e-02 -1.354592e-02 6.304051e-02 < Total dipole moment: 3 3.653300e-02 -1.860208e-02 2.103840e-03 4.105026e-02 9.285764e-02 -4.728179e-02 5.347429e-03 1.043394e-01 < Total dipole moment: 4 3.631263e-02 -2.104578e-02 3.073966e-04 4.197174e-02 9.229752e-02 -5.349305e-02 7.813243e-04 1.066815e-01 < Total dipole moment: 5 1.502458e-02 -2.217796e-02 -2.344970e-03 2.689049e-02 3.818868e-02 -5.637076e-02 -5.960321e-03 6.834883e-02 < Total dipole moment: 6 2.676133e-02 -1.916543e-02 -1.517707e-03 3.295126e-02 6.802052e-02 -4.871368e-02 -3.857628e-03 8.375377e-02 < Total dipole moment: 7 -8.182651e-03 -2.959203e-02 -7.721039e-03 3.165847e-02 -2.079823e-02 -7.521546e-02 -1.962493e-02 8.046782e-02 < Total dipole moment: 8 -3.689449e-02 -2.817239e-02 -1.264534e-02 4.811228e-02 -9.377646e-02 -7.160709e-02 -3.214124e-02 1.222892e-01 < Total dipole moment: 9 3.421552e-03 -3.391421e-02 -1.432279e-02 3.697327e-02 8.696720e-03 -8.620133e-02 -3.640490e-02 9.397670e-02 < Total dipole moment: 10 -4.595684e-02 -3.423237e-02 -8.763381e-03 5.797140e-02 -1.168107e-01 -8.701003e-02 -2.227430e-02 1.473486e-01 < Total dipole moment: 11 -1.800192e-02 -3.008789e-02 -1.317583e-02 3.745601e-02 -4.575634e-02 -7.647579e-02 -3.348962e-02 9.520370e-02 < Total dipole moment: 12 -4.797883e-03 -2.920572e-02 -7.270611e-03 3.047713e-02 -1.219501e-02 -7.423354e-02 -1.848005e-02 7.746515e-02 < Total dipole moment: 13 1.157064e-02 -2.674560e-02 -3.686947e-03 2.937347e-02 2.940964e-02 -6.798055e-02 -9.371286e-03 7.465992e-02 < Total dipole moment: 14 2.084869e-02 -2.663528e-02 -2.047100e-02 3.953692e-02 5.299209e-02 -6.770015e-02 -5.203211e-02 1.004928e-01 < Total dipole moment: 15 -1.989228e-02 -4.416879e-02 -8.454662e-03 4.917383e-02 -5.056114e-02 -1.122659e-01 -2.148961e-02 1.249874e-01 < Total dipole moment: 16 -1.907414e-02 -1.611451e-02 8.076504e-03 2.624367e-02 -4.848165e-02 -4.095901e-02 2.052843e-02 6.670477e-02 < Total dipole moment: 17 -4.643322e-02 -1.652376e-02 -6.982384e-03 4.977783e-02 -1.180215e-01 -4.199921e-02 -1.774745e-02 1.265226e-01 < Total dipole moment: 18 1.237880e-01 1.018548e-03 1.503762e-02 1.247022e-01 3.146378e-01 2.588892e-03 3.822182e-02 3.169615e-01 < Total dipole moment: 19 3.098241e-02 -1.468698e-02 -3.425060e-03 3.445792e-02 7.874945e-02 -3.733058e-02 -8.705636e-03 8.758332e-02 < Total dipole moment: 20 3.628406e-02 -2.366777e-02 -1.139624e-02 4.479476e-02 9.222490e-02 -6.015749e-02 -2.896636e-02 1.138569e-01 < Total dipole moment: 21 -9.717951e-02 -1.526115e-02 -9.057933e-03 9.878667e-02 -2.470057e-01 -3.878999e-02 -2.302297e-02 2.510907e-01 < Total dipole moment: 22 -7.080836e-02 -4.928399e-02 -6.067381e-03 8.648439e-02 -1.799769e-01 -1.252674e-01 -1.542175e-02 2.198214e-01 < Total dipole moment: 23 -6.238136e-03 -2.331068e-02 -2.129151e-02 3.218121e-02 -1.585576e-02 -5.924985e-02 -5.411762e-02 8.179650e-02 < Total dipole moment: 24 -1.330368e-01 -5.967516e-02 -2.495197e-02 1.479274e-01 -3.381459e-01 -1.516792e-01 -6.342161e-02 3.759940e-01 < Total dipole moment: 25 -7.648402e-02 -5.861640e-02 -1.704952e-02 9.785895e-02 -1.944030e-01 -1.489881e-01 -4.333556e-02 2.487327e-01 < Total dipole moment: 26 -7.297337e-02 -4.004182e-02 -3.274831e-02 8.944781e-02 -1.854798e-01 -1.017762e-01 -8.323791e-02 2.273537e-01 < Total dipole moment: 27 -1.278438e-02 -3.249133e-02 -2.585171e-02 4.344465e-02 -3.249466e-02 -8.258475e-02 -6.570850e-02 1.104253e-01 < Total dipole moment: 28 -5.916050e-02 -5.123438e-02 -1.779553e-02 8.025963e-02 -1.503710e-01 -1.302248e-01 -4.523174e-02 2.039997e-01 < Total dipole moment: 29 -5.030642e-02 -5.029541e-02 -1.867762e-02 7.354738e-02 -1.278662e-01 -1.278382e-01 -4.747379e-02 1.869388e-01 < Total dipole moment: 30 -3.030968e-02 -4.280080e-02 -1.993952e-02 5.610855e-02 -7.703953e-02 -1.087888e-01 -5.068122e-02 1.426137e-01 < Total dipole moment: 31 -2.404108e-02 -4.165747e-02 -2.077648e-02 5.239256e-02 -6.110634e-02 -1.058828e-01 -5.280856e-02 1.331686e-01 < Total dipole moment: 32 -3.994069e-02 -4.284826e-02 -3.200753e-03 5.866410e-02 -1.015191e-01 -1.089094e-01 -8.135505e-03 1.491093e-01 < Total dipole moment: 33 -1.454517e-02 -1.512136e-02 -1.602856e-02 2.640327e-02 -3.697015e-02 -3.843467e-02 -4.074056e-02 6.711042e-02 < Total dipole moment: 34 -1.316594e-01 -3.482668e-02 -7.629556e-03 1.364013e-01 -3.346450e-01 -8.852060e-02 -1.939240e-02 3.466976e-01 < Total dipole moment: 35 -7.921726e-02 -4.844531e-03 -1.982286e-02 8.180336e-02 -2.013502e-01 -1.231357e-02 -5.038468e-02 2.079234e-01 < Total dipole moment: 36 -7.241707e-02 -5.803955e-02 -3.668687e-02 9.979352e-02 -1.840659e-01 -1.475219e-01 -9.324875e-02 2.536499e-01 < Total dipole moment: 37 1.050028e-02 -5.817448e-02 -2.176470e-02 6.299387e-02 2.668904e-02 -1.478648e-01 -5.532035e-02 1.601145e-01 < Total dipole moment: 38 1.996086e-02 -4.726286e-02 -1.510924e-02 5.348367e-02 5.073546e-02 -1.201302e-01 -3.840387e-02 1.359420e-01 < Total dipole moment: 39 5.901531e-02 -3.514158e-02 -2.309451e-02 7.246443e-02 1.500020e-01 -8.932101e-02 -5.870040e-02 1.841863e-01 < Total dipole moment: 40 -5.564352e-03 -6.521459e-02 -1.138066e-02 6.643361e-02 -1.414318e-02 -1.657590e-01 -2.892677e-02 1.688574e-01 < Total dipole moment: 41 7.821218e-02 -3.125513e-02 -1.165580e-02 8.502874e-02 1.987956e-01 -7.944264e-02 -2.962609e-02 2.161215e-01 < Total dipole moment: 42 -7.256942e-02 -2.727071e-02 -1.239272e-02 7.850855e-02 -1.844531e-01 -6.931523e-02 -3.149916e-02 1.995489e-01 < Total dipole moment: 43 -2.652771e-02 -5.919170e-02 -2.229024e-02 6.858740e-02 -6.742672e-02 -1.504503e-01 -5.665615e-02 1.743318e-01 < Total dipole moment: 44 -1.288285e-01 -7.184005e-02 -4.390838e-02 1.539016e-01 -3.274494e-01 -1.825992e-01 -1.116040e-01 3.911790e-01 < Total dipole moment: 45 -4.423849e-02 -7.092502e-02 -2.839624e-02 8.828221e-02 -1.124430e-01 -1.802735e-01 -7.217605e-02 2.243910e-01 < Total dipole moment: 46 4.574442e-03 -4.853078e-02 -3.024182e-02 5.736488e-02 1.162708e-02 -1.233530e-01 -7.686707e-02 1.458070e-01 < Total dipole moment: 47 -6.141145e-02 -7.917780e-02 -1.832100e-02 1.018634e-01 -1.560924e-01 -2.012499e-01 -4.656735e-02 2.589109e-01 < Total dipole moment: 48 2.160974e-02 -4.749280e-02 -1.926589e-02 5.562124e-02 5.492649e-02 -1.207147e-01 -4.896902e-02 1.413751e-01 < Total dipole moment: 49 -1.403409e-01 -4.014432e-02 -1.945470e-02 1.472604e-01 -3.567111e-01 -1.020367e-01 -4.944893e-02 3.742986e-01 < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic dipole moment: 0 7.735282e-03 -2.058884e-02 1.918315e-03 2.207748e-02 1.966113e-02 -5.233163e-02 4.875870e-03 5.611536e-02 < Electronic dipole moment: 1 2.166869e-02 -1.636924e-02 6.429865e-03 2.790748e-02 5.507633e-02 -4.160647e-02 1.634309e-02 7.093375e-02 < Electronic dipole moment: 2 3.101552e-02 -1.266375e-02 8.812982e-03 3.464104e-02 7.883360e-02 -3.218804e-02 2.240037e-02 8.804875e-02 < Electronic dipole moment: 3 6.421648e-02 -7.273406e-03 1.624620e-02 6.663781e-02 1.632220e-01 -1.848716e-02 4.129373e-02 1.693764e-01 < Electronic dipole moment: 4 6.399611e-02 -9.717101e-03 1.444975e-02 6.632285e-02 1.626619e-01 -2.469841e-02 3.672762e-02 1.685759e-01 < Electronic dipole moment: 5 4.270806e-02 -1.084928e-02 1.179739e-02 4.561648e-02 1.085531e-01 -2.757612e-02 2.998598e-02 1.159456e-01 < Electronic dipole moment: 6 5.444481e-02 -7.836752e-03 1.262465e-02 5.643610e-02 1.383849e-01 -1.991904e-02 3.208867e-02 1.434463e-01 < Electronic dipole moment: 7 1.950083e-02 -1.826335e-02 6.421319e-03 2.747846e-02 4.956618e-02 -4.642082e-02 1.632137e-02 6.984329e-02 < Electronic dipole moment: 8 -9.211009e-03 -1.684371e-02 1.497023e-03 1.925602e-02 -2.341205e-02 -4.281246e-02 3.805053e-03 4.894394e-02 < Electronic dipole moment: 9 3.110503e-02 -2.258553e-02 -1.804295e-04 3.844037e-02 7.906112e-02 -5.740670e-02 -4.586062e-04 9.770568e-02 < Electronic dipole moment: 10 -1.827336e-02 -2.290369e-02 5.378977e-03 2.978973e-02 -4.644625e-02 -5.821540e-02 1.367200e-02 7.571797e-02 < Electronic dipole moment: 11 9.681557e-03 -1.875921e-02 9.665320e-04 2.113231e-02 2.460807e-02 -4.768116e-02 2.456680e-03 5.371299e-02 < Electronic dipole moment: 12 2.288560e-02 -1.787704e-02 6.871747e-03 2.984225e-02 5.816940e-02 -4.543891e-02 1.746624e-02 7.585145e-02 < Electronic dipole moment: 13 3.925412e-02 -1.541692e-02 1.045541e-02 4.344978e-02 9.977405e-02 -3.918592e-02 2.657501e-02 1.104383e-01 < Electronic dipole moment: 14 4.853217e-02 -1.530661e-02 -6.328644e-03 5.128075e-02 1.233565e-01 -3.890552e-02 -1.608581e-02 1.303427e-01 < Electronic dipole moment: 15 7.791202e-03 -3.284011e-02 5.687697e-03 3.422756e-02 1.980326e-02 -8.347125e-02 1.445669e-02 8.699779e-02 < Electronic dipole moment: 16 8.609337e-03 -4.785832e-03 2.221886e-02 2.430438e-02 2.188276e-02 -1.216437e-02 5.647473e-02 6.177558e-02 < Electronic dipole moment: 17 -1.874974e-02 -5.195078e-03 7.159975e-03 2.073178e-02 -4.765710e-02 -1.320457e-02 1.819884e-02 5.269495e-02 < Electronic dipole moment: 18 1.514715e-01 1.234723e-02 2.917998e-02 1.547499e-01 3.850022e-01 3.138353e-02 7.416812e-02 3.933352e-01 < Electronic dipole moment: 19 5.866589e-02 -3.358299e-03 1.071730e-02 5.973128e-02 1.491139e-01 -8.535947e-03 2.724066e-02 1.518218e-01 < Electronic dipole moment: 20 6.396754e-02 -1.233909e-02 2.746120e-03 6.520461e-02 1.625893e-01 -3.136285e-02 6.979941e-03 1.657336e-01 < Electronic dipole moment: 21 -6.949603e-02 -3.932473e-03 5.084425e-03 6.979265e-02 -1.766413e-01 -9.995350e-03 1.292332e-02 1.773952e-01 < Electronic dipole moment: 22 -4.312488e-02 -3.795531e-02 8.074977e-03 5.801350e-02 -1.096125e-01 -9.647280e-02 2.052455e-02 1.474556e-01 < Electronic dipole moment: 23 2.144535e-02 -1.198200e-02 -7.149149e-03 2.558479e-02 5.450864e-02 -3.045522e-02 -1.817133e-02 6.503007e-02 < Electronic dipole moment: 24 -1.053533e-01 -4.834648e-02 -1.080962e-02 1.164197e-01 -2.677815e-01 -1.228845e-01 -2.747531e-02 2.959095e-01 < Electronic dipole moment: 25 -4.880054e-02 -4.728772e-02 -2.907161e-03 6.801524e-02 -1.240386e-01 -1.201934e-01 -7.389268e-03 1.728775e-01 < Electronic dipole moment: 26 -4.528988e-02 -2.871314e-02 -1.860595e-02 5.676090e-02 -1.151154e-01 -7.298153e-02 -4.729161e-02 1.442718e-01 < Electronic dipole moment: 27 1.489910e-02 -2.116265e-02 -1.170935e-02 2.840687e-02 3.786975e-02 -5.379011e-02 -2.976220e-02 7.220306e-02 < Electronic dipole moment: 28 -3.147702e-02 -3.990570e-02 -3.653175e-03 5.095698e-02 -8.000662e-02 -1.014302e-01 -9.285447e-03 1.295197e-01 < Electronic dipole moment: 29 -2.262294e-02 -3.896673e-02 -4.535264e-03 4.528545e-02 -5.750178e-02 -9.904357e-02 -1.152749e-02 1.151042e-01 < Electronic dipole moment: 30 -2.626197e-03 -3.147212e-02 -5.797162e-03 3.210916e-02 -6.675128e-03 -7.999416e-02 -1.473492e-02 8.161337e-02 < Electronic dipole moment: 31 3.642402e-03 -3.032879e-02 -6.634124e-03 3.125883e-02 9.258064e-03 -7.708812e-02 -1.686226e-02 7.945204e-02 < Electronic dipole moment: 32 -1.225721e-02 -3.151958e-02 1.094161e-02 3.554492e-02 -3.115473e-02 -8.011479e-02 2.781079e-02 9.034621e-02 < Electronic dipole moment: 33 1.313831e-02 -3.792681e-03 -1.886206e-03 1.380425e-02 3.339426e-02 -9.640035e-03 -4.794259e-03 3.508691e-02 < Electronic dipole moment: 34 -1.039760e-01 -2.349800e-02 6.512803e-03 1.067969e-01 -2.642806e-01 -5.972596e-02 1.655390e-02 2.714506e-01 < Electronic dipole moment: 35 -5.153378e-02 6.484148e-03 -5.680497e-03 5.224981e-02 -1.309858e-01 1.648106e-02 -1.443839e-02 1.328058e-01 < Electronic dipole moment: 36 -4.473359e-02 -4.671087e-02 -2.254451e-02 6.849273e-02 -1.137015e-01 -1.187272e-01 -5.730245e-02 1.740912e-01 < Electronic dipole moment: 37 3.818376e-02 -4.684580e-02 -7.622339e-03 6.091493e-02 9.705345e-02 -1.190702e-01 -1.937406e-02 1.548303e-01 < Electronic dipole moment: 38 4.764434e-02 -3.593418e-02 -9.668829e-04 5.968403e-02 1.210999e-01 -9.133560e-02 -2.457572e-03 1.517017e-01 < Electronic dipole moment: 39 8.669880e-02 -2.381290e-02 -8.952149e-03 9.035417e-02 2.203664e-01 -6.052637e-02 -2.275410e-02 2.296574e-01 < Electronic dipole moment: 40 2.211913e-02 -5.388591e-02 2.761695e-03 5.831444e-02 5.622123e-02 -1.369644e-01 7.019530e-03 1.482206e-01 < Electronic dipole moment: 41 1.058957e-01 -1.992645e-02 2.486559e-03 1.077828e-01 2.691600e-01 -5.064800e-02 6.320204e-03 2.739567e-01 < Electronic dipole moment: 42 -4.488594e-02 -1.594203e-02 1.749637e-03 4.766505e-02 -1.140887e-01 -4.052060e-02 4.447134e-03 1.211525e-01 < Electronic dipole moment: 43 1.155773e-03 -4.786302e-02 -8.147880e-03 4.856534e-02 2.937681e-03 -1.216557e-01 -2.070985e-02 1.234408e-01 < Electronic dipole moment: 44 -1.011450e-01 -6.051137e-02 -2.976602e-02 1.215646e-01 -2.570850e-01 -1.538046e-01 -7.565769e-02 3.089865e-01 < Electronic dipole moment: 45 -1.655501e-02 -5.959634e-02 -1.425388e-02 6.347413e-02 -4.207864e-02 -1.514788e-01 -3.622975e-02 1.613352e-01 < Electronic dipole moment: 46 3.225792e-02 -3.720210e-02 -1.609947e-02 5.180504e-02 8.199148e-02 -9.455832e-02 -4.092077e-02 1.316753e-01 < Electronic dipole moment: 47 -3.372797e-02 -6.784912e-02 -4.178644e-03 7.588504e-02 -8.572796e-02 -1.724553e-01 -1.062106e-02 1.928806e-01 < Electronic dipole moment: 48 4.929322e-02 -3.616413e-02 -5.123533e-03 6.135076e-02 1.252909e-01 -9.192006e-02 -1.302273e-02 1.559381e-01 < Electronic dipole moment: 49 -1.126574e-01 -2.881564e-02 -5.312345e-03 1.164056e-01 -2.863466e-01 -7.324206e-02 -1.350264e-02 2.958735e-01 < < | from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Transition dipole moment: 0 -> 1 -2.361568e-01 -2.256353e-01 -4.341546e-02 3.294939e-01 -6.002509e-01 -5.735078e-01 -1.103511e-01 8.374901e-01 < Transition dipole moment: 0 -> 2 -4.870391e-02 -3.175743e-02 -5.222301e-02 7.815272e-02 -1.237930e-01 -8.071935e-02 -1.327377e-01 1.986444e-01 < Transition dipole moment: 0 -> 3 2.742267e-01 2.689650e-01 7.445057e-01 8.377537e-01 6.970148e-01 6.836409e-01 1.892345e+00 2.129358e+00 < Transition dipole moment: 0 -> 4 3.983862e-01 5.788940e-01 -5.638186e-01 9.009557e-01 1.012597e+00 1.471402e+00 -1.433084e+00 2.290002e+00 < Transition dipole moment: 0 -> 5 4.880535e-01 4.136672e-01 9.974888e-02 6.475080e-01 1.240509e+00 1.051437e+00 2.535364e-01 1.645801e+00 < Transition dipole moment: 0 -> 6 3.351669e-01 3.726697e-01 -2.519569e-01 5.609829e-01 8.519094e-01 9.472322e-01 -6.404107e-01 1.425877e+00 < Transition dipole moment: 0 -> 7 6.661055e-02 -3.979825e-01 -6.847303e-01 7.947847e-01 1.693072e-01 -1.011571e+00 -1.740411e+00 2.020141e+00 < Transition dipole moment: 0 -> 8 -1.586989e-01 1.936156e-02 -1.089600e+00 1.101266e+00 -4.033725e-01 4.921219e-02 -2.769487e+00 2.799141e+00 < Transition dipole moment: 0 -> 9 1.401750e+00 -5.988613e-01 -9.659369e-02 1.527373e+00 3.562894e+00 -1.522154e+00 -2.455167e-01 3.882196e+00 < Transition dipole moment: 0 -> 10 5.670921e-02 -5.330797e-03 -9.072495e-02 1.071231e-01 1.441405e-01 -1.354954e-02 -2.305999e-01 2.722799e-01 < Transition dipole moment: 0 -> 11 -1.214694e-01 1.678481e-01 -5.926969e-01 6.278674e-01 -3.087444e-01 4.266273e-01 -1.506486e+00 1.595880e+00 < Transition dipole moment: 0 -> 12 1.793256e-01 1.051014e+00 -5.036665e-03 1.066214e+00 4.558003e-01 2.671411e+00 -1.280193e-02 2.710047e+00 < Transition dipole moment: 0 -> 13 -1.128984e-01 -7.211766e-01 3.494593e-02 7.307962e-01 -2.869593e-01 -1.833049e+00 8.882370e-02 1.857499e+00 < Transition dipole moment: 0 -> 14 5.851982e-03 -2.197137e-02 7.297919e-04 2.274905e-02 1.487426e-02 -5.584566e-02 1.854946e-03 5.782233e-02 < Transition dipole moment: 0 -> 15 -4.711566e-03 -2.030907e-02 1.904439e-02 2.823731e-02 -1.197561e-02 -5.162051e-02 4.840603e-02 7.177211e-02 < Transition dipole moment: 0 -> 16 -3.142041e-03 2.594864e-02 3.125131e-03 2.632434e-02 -7.986273e-03 6.595488e-02 7.943293e-03 6.690981e-02 < Transition dipole moment: 0 -> 17 5.716305e-03 -3.901552e-02 1.926801e-02 4.388785e-02 1.452940e-02 -9.916758e-02 4.897440e-02 1.115518e-01 < Transition dipole moment: 0 -> 18 1.215719e-02 4.431029e-02 5.355191e-01 5.374867e-01 3.090050e-02 1.126256e-01 1.361154e+00 1.366155e+00 < Transition dipole moment: 0 -> 19 1.833088e-01 3.810154e-01 -6.845788e-02 4.283239e-01 4.659245e-01 9.684449e-01 -1.740026e-01 1.088691e+00 < Transition dipole moment: 0 -> 20 -4.302202e-01 3.592183e-01 3.918533e-02 5.618387e-01 -1.093511e+00 9.130421e-01 9.959919e-02 1.428052e+00 < Transition dipole moment: 0 -> 21 1.154064e-02 -1.002583e-02 -3.862171e-03 1.576769e-02 2.933340e-02 -2.548311e-02 -9.816662e-03 4.007747e-02 < Transition dipole moment: 0 -> 22 -7.587968e-03 4.050700e-03 5.559483e-03 1.024174e-02 -1.928670e-02 1.029585e-02 1.413080e-02 2.603192e-02 < Transition dipole moment: 0 -> 23 -1.116626e-02 8.654064e-03 9.431215e-05 1.412753e-02 -2.838180e-02 2.199644e-02 2.397176e-04 3.590859e-02 < Transition dipole moment: 0 -> 24 -5.012080e-03 -3.896106e-04 8.018880e-03 9.464416e-03 -1.273944e-02 -9.902914e-04 2.038196e-02 2.405615e-02 < Transition dipole moment: 0 -> 25 -2.629974e-03 1.488967e-02 -1.733126e-02 2.299981e-02 -6.684728e-03 3.784577e-02 -4.405167e-02 5.845971e-02 < Transition dipole moment: 0 -> 26 -1.127107e-03 -1.841998e-03 1.095307e-02 1.116391e-02 -2.864820e-03 -4.681892e-03 2.783992e-02 2.837585e-02 < Transition dipole moment: 0 -> 27 5.970938e-03 8.006633e-03 -4.443487e-03 1.093174e-02 1.517661e-02 2.035084e-02 -1.129422e-02 2.778571e-02 < Transition dipole moment: 0 -> 28 2.808381e-01 -2.425252e-01 -3.629483e-02 3.728349e-01 7.138195e-01 -6.164378e-01 -9.225228e-02 9.476520e-01 < Transition dipole moment: 0 -> 29 1.950589e-02 -1.269676e-02 3.577164e-02 4.267666e-02 4.957903e-02 -3.227194e-02 9.092245e-02 1.084733e-01 < Transition dipole moment: 0 -> 30 -1.408817e-03 1.685259e-02 -4.273813e-01 4.277157e-01 -3.580857e-03 4.283503e-02 -1.086295e+00 1.087145e+00 < Transition dipole moment: 0 -> 31 -1.729781e-01 -2.440272e-01 -2.898620e-02 3.005177e-01 -4.396667e-01 -6.202553e-01 -7.367559e-02 7.638400e-01 < Transition dipole moment: 0 -> 32 -5.047409e-03 3.107786e-02 8.308093e-02 8.884678e-02 -1.282924e-02 7.899205e-02 2.111707e-01 2.258260e-01 < Transition dipole moment: 0 -> 33 -1.296173e-02 -4.579176e-02 2.499740e-01 2.544639e-01 -3.294543e-02 -1.163911e-01 6.353706e-01 6.467829e-01 < Transition dipole moment: 0 -> 34 1.005426e-02 2.492853e-02 4.983789e-01 4.991033e-01 2.555537e-02 6.336202e-02 1.266753e+00 1.268594e+00 < Transition dipole moment: 0 -> 35 3.173833e-02 5.963432e-01 -8.373767e-03 5.972459e-01 8.067082e-02 1.515754e+00 -2.128400e-02 1.518048e+00 < Transition dipole moment: 0 -> 36 3.821340e-03 -1.521373e-03 -3.661211e-03 5.506513e-03 9.712880e-03 -3.866945e-03 -9.305873e-03 1.399616e-02 < Transition dipole moment: 0 -> 37 6.756038e-03 1.212306e-03 -1.531221e-03 7.032665e-03 1.717214e-02 3.081375e-03 -3.891976e-03 1.787525e-02 < Transition dipole moment: 0 -> 38 -1.338763e-03 5.242811e-03 3.600111e-03 6.499242e-03 -3.402797e-03 1.332590e-02 9.150571e-03 1.651943e-02 < Transition dipole moment: 0 -> 39 -5.561633e-03 5.138394e-03 1.094921e-01 1.097536e-01 -1.413626e-02 1.306050e-02 2.783012e-01 2.789659e-01 < Transition dipole moment: 0 -> 40 1.722420e-02 -9.195133e-02 2.771813e-03 9.359169e-02 4.377955e-02 -2.337170e-01 7.045249e-03 2.378864e-01 < Transition dipole moment: 0 -> 41 -1.133641e-01 2.069722e-03 -4.758766e-04 1.133840e-01 -2.881428e-01 5.260709e-03 -1.209558e-03 2.881933e-01 < Transition dipole moment: 0 -> 42 6.425184e-01 -1.431009e-02 -2.199583e-03 6.426815e-01 1.633119e+00 -3.637264e-02 -5.590783e-03 1.633534e+00 < Transition dipole moment: 0 -> 43 4.552892e-01 7.379742e-03 4.591295e-03 4.553721e-01 1.157230e+00 1.875744e-02 1.166991e-02 1.157441e+00 < Transition dipole moment: 0 -> 44 -1.891696e-02 2.692445e-03 1.152168e-01 1.167904e-01 -4.808214e-02 6.843513e-03 2.928518e-01 2.968517e-01 < Transition dipole moment: 0 -> 45 -6.041192e-02 1.177248e-01 -5.403558e-03 1.324308e-01 -1.535518e-01 2.992266e-01 -1.373448e-02 3.366056e-01 < Transition dipole moment: 0 -> 46 4.068963e-03 3.933754e-04 -9.589465e-04 4.198902e-03 1.034227e-02 9.998607e-04 -2.437399e-03 1.067255e-02 < Transition dipole moment: 0 -> 47 -1.191915e-02 -2.647171e-04 1.777002e-04 1.192341e-02 -3.029546e-02 -6.728439e-04 4.516689e-04 3.030630e-02 < Transition dipole moment: 0 -> 48 7.676732e-01 -3.526824e-03 2.422887e-03 7.676851e-01 1.951231e+00 -8.964294e-03 6.158367e-03 1.951261e+00 < Transition dipole moment: 0 -> 49 7.216681e-03 6.058670e-03 2.367342e-03 9.715569e-03 1.834298e-02 1.539961e-02 6.017185e-03 2.469452e-02 < < < ********** DONE: MNDO-CIS ********** < < < Energies: < | kind | [a.u.] | [eV] | < Core kinetic: 5.127599e-06 1.395302e-04 < Core repulsion: 2.207368e+01 6.006601e+02 < Electronic < (inc. core rep.): -1.225091e+01 -3.333670e+02 < Total: -1.225091e+01 -3.333668e+02 < Error: 2.668210e-07 7.260626e-06 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 5.629593e-06 3.779274e-02 -1.975674e-07 2.979052e-06 1.999906e-02 -1.045481e-07 < Atom coordinates: 1 C 2.822867e+00 -2.834498e-02 3.779392e-03 1.493797e+00 -1.499952e-02 1.999968e-03 < Atom coordinates: 2 H -6.614279e-01 1.967426e+00 1.889075e-03 -3.500125e-01 1.041117e+00 9.996553e-04 < Atom coordinates: 3 H -6.956230e-01 -9.836076e-01 -1.738555e+00 -3.681079e-01 -5.205027e-01 -9.200039e-01 < Atom coordinates: 4 H -6.992168e-01 -9.841777e-01 1.703788e+00 -3.700096e-01 -5.208044e-01 9.016059e-01 < Atom coordinates: 5 H 3.499604e+00 9.826663e-01 -1.702093e+00 1.851911e+00 5.200046e-01 -9.007087e-01 < Atom coordinates: 6 H 3.458219e+00 9.902259e-01 1.719668e+00 1.830011e+00 5.240050e-01 9.100089e-01 < Atom coordinates: 7 H 3.514912e+00 -1.965531e+00 -4.086332e-07 1.860011e+00 -1.040114e+00 -2.162394e-07 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.409688e+00 4.008514e-03 9.965583e-04 7.459748e-01 2.121214e-03 5.273559e-04 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04 < < | i-th | atom type | px[a.u.] | py[a.u.] | pz[a.u.] | | px[u] | py[u] | pz[u] | [u] = [(g/Mol)*(angst/fs)] < Atom momenta: 0 C 1.430852e-03 -4.523127e-04 -5.021283e-05 1.192239e-01 -3.768836e-02 -4.183918e-03 < Atom momenta: 1 C -1.540970e-03 2.307761e-04 -1.533135e-05 -1.283993e-01 1.922912e-02 -1.277464e-03 < Atom momenta: 2 H -5.052899e-04 6.851940e-04 -1.388889e-05 -4.210262e-02 5.709289e-02 -1.157274e-03 < Atom momenta: 3 H -3.162954e-04 -1.098603e-04 -1.574826e-04 -2.635490e-02 -9.153967e-03 -1.312203e-02 < Atom momenta: 4 H -3.861904e-04 -1.777858e-04 2.370900e-04 -3.217881e-02 -1.481377e-02 1.975521e-02 < Atom momenta: 5 H 4.335058e-04 1.845648e-04 -3.509385e-04 3.612130e-02 1.537862e-02 -2.924149e-02 < Atom momenta: 6 H 4.342666e-04 2.005610e-04 3.594771e-04 3.618470e-02 1.671148e-02 2.995296e-02 < Atom momenta: 7 H 4.501208e-04 -5.611370e-04 -8.712922e-06 3.750573e-02 -4.675600e-02 -7.259928e-04 < < Time in [fs]: 0.050000 < ========== DONE: MD step 1 < < ========== START: MD step 2 < ********** START: MNDO-SCF ********** < | RMS density | DIIS error | DIIS on/off | damping on/off | < < < < MNDO-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.315601e+00 -3.579961e+01 < Energy of MO: 1 occ -9.012159e-01 -2.452353e+01 < Energy of MO: 2 occ -5.664954e-01 -1.541525e+01 < Energy of MO: 3 occ -5.600875e-01 -1.524088e+01 < Energy of MO: 4 occ -4.863056e-01 -1.323316e+01 < Energy of MO: 5 occ -4.692277e-01 -1.276844e+01 < Energy of MO: 6 occ -4.631476e-01 -1.260299e+01 < Energy of MO: 7 unocc 1.376445e-01 3.745528e+00 < Energy of MO: 8 unocc 1.425204e-01 3.878209e+00 < Energy of MO: 9 unocc 1.581575e-01 4.303719e+00 < Energy of MO: 10 unocc 1.722530e-01 4.687280e+00 < Energy of MO: 11 unocc 1.780121e-01 4.843996e+00 < Energy of MO: 12 unocc 2.129381e-01 5.794387e+00 < Energy of MO: 13 unocc 2.198636e-01 5.982841e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.255204e+01 -3.415611e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.207330e+01 6.006498e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -1.991668e-02 -3.188973e-02 -1.221253e-02 3.953195e-02 -5.062317e-02 -8.105562e-02 -3.104116e-02 1.004802e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 7.756505e-03 -2.058176e-02 1.923702e-03 2.207879e-02 1.971507e-02 -5.231362e-02 4.889564e-03 5.611869e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -2.767319e-02 -1.130797e-02 -1.413623e-02 3.306824e-02 -7.033824e-02 -2.874200e-02 -3.593072e-02 8.405110e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 1.051168e-02 < Mulliken charge(SCF): 0 1 C 4.000000e+00 1.158717e-02 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.427759e-04 < Mulliken charge(SCF): 0 3 H 1.000000e+00 -7.289792e-03 < Mulliken charge(SCF): 0 4 H 1.000000e+00 -5.762053e-03 < Mulliken charge(SCF): 0 5 H 1.000000e+00 -5.527185e-03 < Mulliken charge(SCF): 0 6 H 1.000000e+00 -5.926840e-03 < Mulliken charge(SCF): 0 7 H 1.000000e+00 1.464245e-03 < < | [a.u.] | [Kcal/mol] | < Heats of formation: -2.737462e-02 -1.717783e+01 < < ********** DONE: MNDO-SCF ********** < < < ********** START: MNDO-CIS ********** < ----------- START: Calculation of the CIS matrix ----------- < ----------- DONE: Calculation of the CIS matrix ----------- < < ====== START: Direct-CIS ===== < < ====== DONE: Direct-CIS ===== < < < | i-th | e[a.u.] | e[eV] | dominant eigenvector coefficients (occ. -> vir.) | < Excitation energies: 1 3.011126e-01 8.193756e+00 6.653932e-01 (6 -> 7) < Excitation energies: 2 3.326177e-01 9.051061e+00 5.824287e-01 (5 -> 7) < Excitation energies: 3 3.369430e-01 9.168760e+00 3.902237e-01 (6 -> 10) < Excitation energies: 4 3.393543e-01 9.234374e+00 4.979676e-01 (6 -> 8) < Excitation energies: 5 3.395863e-01 9.240689e+00 3.863823e-01 (6 -> 9) < Excitation energies: 6 3.412314e-01 9.285452e+00 -5.490965e-01 (6 -> 10) < Excitation energies: 7 3.418822e-01 9.303161e+00 5.565694e-01 (5 -> 9) < Excitation energies: 8 3.423385e-01 9.315579e+00 5.973545e-01 (5 -> 7) < Excitation energies: 9 3.479479e-01 9.468219e+00 5.717250e-01 (4 -> 9) < Excitation energies: 10 3.515931e-01 9.567413e+00 -6.603674e-01 (5 -> 11) < Excitation energies: 11 3.553114e-01 9.668592e+00 7.318094e-01 (4 -> 7) < Excitation energies: 12 3.586600e-01 9.759712e+00 -4.597386e-01 (5 -> 9) < Excitation energies: 13 3.591100e-01 9.771958e+00 5.229999e-01 (6 -> 11) < Excitation energies: 14 3.736965e-01 1.016888e+01 8.974710e-01 (4 -> 10) < Excitation energies: 15 3.740021e-01 1.017720e+01 7.639366e-01 (4 -> 11) < Excitation energies: 16 3.934149e-01 1.070545e+01 6.729643e-01 (6 -> 12) < Excitation energies: 17 3.947416e-01 1.074155e+01 6.319839e-01 (5 -> 12) < Excitation energies: 18 4.020194e-01 1.093959e+01 8.509539e-01 (6 -> 13) < Excitation energies: 19 4.068722e-01 1.107164e+01 8.009286e-01 (5 -> 13) < Excitation energies: 20 4.129111e-01 1.123597e+01 -7.989155e-01 (4 -> 13) < Excitation energies: 21 4.332695e-01 1.178996e+01 8.814751e-01 (4 -> 12) < Excitation energies: 22 4.490047e-01 1.221814e+01 6.680112e-01 (3 -> 9) < Excitation energies: 23 4.536690e-01 1.234506e+01 6.165042e-01 (2 -> 9) < Excitation energies: 24 4.593644e-01 1.250004e+01 8.476836e-01 (3 -> 7) < Excitation energies: 25 4.625846e-01 1.258767e+01 7.264395e-01 (3 -> 8) < Excitation energies: 26 4.651605e-01 1.265776e+01 7.653568e-01 (2 -> 7) < Excitation energies: 27 4.721029e-01 1.284668e+01 8.040075e-01 (2 -> 8) < Excitation energies: 28 4.817619e-01 1.310951e+01 9.093378e-01 (3 -> 10) < Excitation energies: 29 4.852285e-01 1.320384e+01 7.021798e-01 (3 -> 11) < Excitation energies: 30 4.908213e-01 1.335603e+01 7.016304e-01 (2 -> 10) < Excitation energies: 31 4.943627e-01 1.345240e+01 9.211979e-01 (2 -> 11) < Excitation energies: 32 5.277875e-01 1.436194e+01 8.144307e-01 (3 -> 13) < Excitation energies: 33 5.344378e-01 1.454291e+01 7.125412e-01 (2 -> 13) < Excitation energies: 34 5.358335e-01 1.458089e+01 8.304775e-01 (3 -> 12) < Excitation energies: 35 5.418239e-01 1.474390e+01 8.993906e-01 (2 -> 12) < Excitation energies: 36 7.737565e-01 2.105515e+01 9.867457e-01 (1 -> 7) < Excitation energies: 37 7.773345e-01 2.115252e+01 9.811523e-01 (1 -> 8) < Excitation energies: 38 7.959279e-01 2.165847e+01 9.737683e-01 (1 -> 9) < Excitation energies: 39 8.068770e-01 2.195642e+01 9.853436e-01 (1 -> 10) < Excitation energies: 40 8.110810e-01 2.207081e+01 9.827398e-01 (1 -> 11) < Excitation energies: 41 8.524387e-01 2.319622e+01 9.441974e-01 (1 -> 13) < Excitation energies: 42 8.579346e-01 2.334578e+01 9.495175e-01 (1 -> 12) < Excitation energies: 43 1.156877e+00 3.148046e+01 8.521838e-01 (0 -> 9) < Excitation energies: 44 1.182191e+00 3.216931e+01 9.879620e-01 (0 -> 7) < Excitation energies: 45 1.187331e+00 3.230917e+01 9.451890e-01 (0 -> 8) < Excitation energies: 46 1.209042e+00 3.289997e+01 9.933196e-01 (0 -> 10) < Excitation energies: 47 1.214420e+00 3.304632e+01 9.923941e-01 (0 -> 11) < Excitation energies: 48 1.251905e+00 3.406634e+01 8.966210e-01 (0 -> 13) < Excitation energies: 49 1.264464e+00 3.440809e+01 9.869362e-01 (0 -> 12) < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total dipole moment: 0 -1.991668e-02 -3.188973e-02 -1.221253e-02 3.953195e-02 -5.062317e-02 -8.105562e-02 -3.104116e-02 1.004802e-01 < Total dipole moment: 1 -5.983910e-03 -2.767271e-02 -7.700991e-03 2.934095e-02 -1.520958e-02 -7.033702e-02 -1.957397e-02 7.457726e-02 < Total dipole moment: 2 3.357669e-03 -2.397382e-02 -5.317510e-03 2.478496e-02 8.534346e-03 -6.093540e-02 -1.351577e-02 6.299709e-02 < Total dipole moment: 3 3.651920e-02 -1.858779e-02 2.104878e-03 4.103155e-02 9.282256e-02 -4.724547e-02 5.350067e-03 1.042918e-01 < Total dipole moment: 4 3.660954e-02 -2.099234e-02 3.484460e-04 4.220258e-02 9.305218e-02 -5.335721e-02 8.856615e-04 1.072683e-01 < Total dipole moment: 5 1.472782e-02 -2.218708e-02 -2.378215e-03 2.673633e-02 3.743439e-02 -5.639395e-02 -6.044820e-03 6.795698e-02 < Total dipole moment: 6 2.674913e-02 -1.913992e-02 -1.516555e-03 3.292647e-02 6.798952e-02 -4.864884e-02 -3.854699e-03 8.369076e-02 < Total dipole moment: 7 -8.160054e-03 -2.954345e-02 -7.705752e-03 3.160349e-02 -2.074079e-02 -7.509198e-02 -1.958607e-02 8.032808e-02 < Total dipole moment: 8 -3.683802e-02 -2.817394e-02 -1.262563e-02 4.806472e-02 -9.363293e-02 -7.161102e-02 -3.209116e-02 1.221684e-01 < Total dipole moment: 9 3.463129e-03 -3.388996e-02 -1.431358e-02 3.695134e-02 8.802399e-03 -8.613971e-02 -3.638150e-02 9.392095e-02 < Total dipole moment: 10 -4.591243e-02 -3.420779e-02 -8.747666e-03 5.791930e-02 -1.166978e-01 -8.694756e-02 -2.223435e-02 1.472162e-01 < Total dipole moment: 11 -1.795235e-02 -3.006471e-02 -1.316185e-02 3.740866e-02 -4.563034e-02 -7.641688e-02 -3.345410e-02 9.508336e-02 < Total dipole moment: 12 -4.533625e-03 -2.914874e-02 -7.198681e-03 3.036485e-02 -1.152333e-02 -7.408873e-02 -1.829723e-02 7.717976e-02 < Total dipole moment: 13 1.132172e-02 -2.675641e-02 -3.744828e-03 2.929352e-02 2.877694e-02 -6.800803e-02 -9.518406e-03 7.445673e-02 < Total dipole moment: 14 2.083142e-02 -2.664116e-02 -2.044658e-02 3.951914e-02 5.294820e-02 -6.771509e-02 -5.197003e-02 1.004476e-01 < Total dipole moment: 15 -1.981953e-02 -4.412809e-02 -8.461442e-03 4.910904e-02 -5.037623e-02 -1.121624e-01 -2.150684e-02 1.248228e-01 < Total dipole moment: 16 -1.900445e-02 -1.609626e-02 8.079059e-03 2.618262e-02 -4.830449e-02 -4.091261e-02 2.053492e-02 6.654960e-02 < Total dipole moment: 17 -4.638979e-02 -1.651238e-02 -6.972742e-03 4.973218e-02 -1.179111e-01 -4.197028e-02 -1.772295e-02 1.264066e-01 < Total dipole moment: 18 1.236908e-01 1.025532e-03 1.502979e-02 1.246048e-01 3.143908e-01 2.606643e-03 3.820192e-02 3.167140e-01 < Total dipole moment: 19 3.092808e-02 -1.467020e-02 -3.411883e-03 3.440061e-02 7.861135e-02 -3.728794e-02 -8.672143e-03 8.743764e-02 < Total dipole moment: 20 3.625495e-02 -2.365736e-02 -1.138672e-02 4.476327e-02 9.215092e-02 -6.013103e-02 -2.894216e-02 1.137769e-01 < Total dipole moment: 21 -9.704354e-02 -1.527065e-02 -9.053720e-03 9.865399e-02 -2.466601e-01 -3.881412e-02 -2.301227e-02 2.507535e-01 < Total dipole moment: 22 -7.075671e-02 -4.924897e-02 -6.060658e-03 8.642167e-02 -1.798457e-01 -1.251784e-01 -1.540466e-02 2.196620e-01 < Total dipole moment: 23 -6.238512e-03 -2.328939e-02 -2.127763e-02 3.215668e-02 -1.585672e-02 -5.919573e-02 -5.408234e-02 8.173414e-02 < Total dipole moment: 24 -1.328973e-01 -5.962256e-02 -2.492699e-02 1.477765e-01 -3.377914e-01 -1.515455e-01 -6.335809e-02 3.756106e-01 < Total dipole moment: 25 -7.639716e-02 -5.857163e-02 -1.703395e-02 9.776154e-02 -1.941823e-01 -1.488743e-01 -4.329600e-02 2.484851e-01 < Total dipole moment: 26 -7.289459e-02 -4.000452e-02 -3.272390e-02 8.935792e-02 -1.852796e-01 -1.016814e-01 -8.317588e-02 2.271252e-01 < Total dipole moment: 27 -1.274505e-02 -3.245746e-02 -2.583759e-02 4.339935e-02 -3.239470e-02 -8.249864e-02 -6.567261e-02 1.103102e-01 < Total dipole moment: 28 -5.910850e-02 -5.119704e-02 -1.778040e-02 8.019410e-02 -1.502388e-01 -1.301299e-01 -4.519329e-02 2.038331e-01 < Total dipole moment: 29 -5.025308e-02 -5.025138e-02 -1.866547e-02 7.347770e-02 -1.277306e-01 -1.277263e-01 -4.744289e-02 1.867617e-01 < Total dipole moment: 30 -3.028694e-02 -4.276803e-02 -1.992520e-02 5.606618e-02 -7.698174e-02 -1.087055e-01 -5.064481e-02 1.425060e-01 < Total dipole moment: 31 -2.401385e-02 -4.161769e-02 -2.076422e-02 5.234357e-02 -6.103712e-02 -1.057816e-01 -5.277738e-02 1.330441e-01 < Total dipole moment: 32 -3.993484e-02 -4.281451e-02 -3.192689e-03 5.863503e-02 -1.015043e-01 -1.088237e-01 -8.115007e-03 1.490354e-01 < Total dipole moment: 33 -1.434793e-02 -1.507504e-02 -1.602975e-02 2.626924e-02 -3.646880e-02 -3.831695e-02 -4.074357e-02 6.676975e-02 < Total dipole moment: 34 -1.317038e-01 -3.483786e-02 -7.607341e-03 1.364458e-01 -3.347578e-01 -8.854901e-02 -1.933594e-02 3.468106e-01 < Total dipole moment: 35 -7.912866e-02 -4.841927e-03 -1.981134e-02 8.171462e-02 -2.011250e-01 -1.230695e-02 -5.035542e-02 2.076979e-01 < Total dipole moment: 36 -7.233142e-02 -5.797844e-02 -3.665036e-02 9.968241e-02 -1.838482e-01 -1.473665e-01 -9.315594e-02 2.533675e-01 < Total dipole moment: 37 1.053788e-02 -5.811420e-02 -2.174717e-02 6.293844e-02 2.678463e-02 -1.477116e-01 -5.527580e-02 1.599736e-01 < Total dipole moment: 38 1.995566e-02 -4.720295e-02 -1.509170e-02 5.342384e-02 5.072223e-02 -1.199780e-01 -3.835929e-02 1.357899e-01 < Total dipole moment: 39 5.898375e-02 -3.509986e-02 -2.307531e-02 7.241238e-02 1.499218e-01 -8.921497e-02 -5.865160e-02 1.840539e-01 < Total dipole moment: 40 -5.544813e-03 -6.514841e-02 -1.136628e-02 6.636454e-02 -1.409351e-02 -1.655908e-01 -2.889020e-02 1.686819e-01 < Total dipole moment: 41 7.815422e-02 -3.121128e-02 -1.163960e-02 8.495709e-02 1.986482e-01 -7.933119e-02 -2.958493e-02 2.159394e-01 < Total dipole moment: 42 -7.248243e-02 -2.724414e-02 -1.237893e-02 7.841673e-02 -1.842320e-01 -6.924771e-02 -3.146410e-02 1.993155e-01 < Total dipole moment: 43 -2.648987e-02 -5.913068e-02 -2.227006e-02 6.851355e-02 -6.733056e-02 -1.502952e-01 -5.660486e-02 1.741441e-01 < Total dipole moment: 44 -1.286992e-01 -7.177809e-02 -4.387048e-02 1.537537e-01 -3.271207e-01 -1.824417e-01 -1.115077e-01 3.908029e-01 < Total dipole moment: 45 -4.416074e-02 -7.086537e-02 -2.837820e-02 8.818953e-02 -1.122454e-01 -1.801218e-01 -7.213020e-02 2.241555e-01 < Total dipole moment: 46 4.586388e-03 -4.848843e-02 -3.022117e-02 5.731912e-02 1.165744e-02 -1.232453e-01 -7.681456e-02 1.456907e-01 < Total dipole moment: 47 -6.134815e-02 -7.911039e-02 -1.830521e-02 1.017700e-01 -1.559315e-01 -2.010786e-01 -4.652722e-02 2.586736e-01 < Total dipole moment: 48 2.156991e-02 -4.744591e-02 -1.924831e-02 5.555964e-02 5.482526e-02 -1.205955e-01 -4.892433e-02 1.412185e-01 < Total dipole moment: 49 -1.401742e-01 -4.011946e-02 -1.943959e-02 1.470928e-01 -3.562874e-01 -1.019735e-01 -4.941053e-02 3.738726e-01 < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic dipole moment: 0 7.756505e-03 -2.058176e-02 1.923702e-03 2.207879e-02 1.971507e-02 -5.231362e-02 4.889564e-03 5.611869e-02 < Electronic dipole moment: 1 2.168928e-02 -1.636474e-02 6.435241e-03 2.792206e-02 5.512866e-02 -4.159502e-02 1.635675e-02 7.097082e-02 < Electronic dipole moment: 2 3.103086e-02 -1.266585e-02 8.818722e-03 3.465700e-02 7.887259e-02 -3.219339e-02 2.241496e-02 8.808933e-02 < Electronic dipole moment: 3 6.419239e-02 -7.279822e-03 1.624111e-02 6.661405e-02 1.631608e-01 -1.850347e-02 4.128079e-02 1.693161e-01 < Electronic dipole moment: 4 6.428272e-02 -9.684366e-03 1.448468e-02 6.660226e-02 1.633904e-01 -2.461521e-02 3.681639e-02 1.692861e-01 < Electronic dipole moment: 5 4.240101e-02 -1.087911e-02 1.175802e-02 4.532606e-02 1.077726e-01 -2.765195e-02 2.988590e-02 1.152074e-01 < Electronic dipole moment: 6 5.442232e-02 -7.831951e-03 1.261968e-02 5.641263e-02 1.383278e-01 -1.990684e-02 3.207603e-02 1.433866e-01 < Electronic dipole moment: 7 1.951313e-02 -1.823548e-02 6.430480e-03 2.747083e-02 4.959745e-02 -4.634998e-02 1.634465e-02 6.982389e-02 < Electronic dipole moment: 8 -9.164835e-03 -1.686597e-02 1.510601e-03 1.925453e-02 -2.329469e-02 -4.286902e-02 3.839565e-03 4.894014e-02 < Electronic dipole moment: 9 3.113632e-02 -2.258199e-02 -1.773484e-04 3.846359e-02 7.914064e-02 -5.739770e-02 -4.507747e-04 9.776472e-02 < Electronic dipole moment: 10 -1.823924e-02 -2.289982e-02 5.388565e-03 2.976757e-02 -4.635953e-02 -5.820555e-02 1.369637e-02 7.566164e-02 < Electronic dipole moment: 11 9.720834e-03 -1.875674e-02 9.743791e-04 2.114850e-02 2.470790e-02 -4.767488e-02 2.476625e-03 5.375415e-02 < Electronic dipole moment: 12 2.313956e-02 -1.784077e-02 6.937550e-03 3.003102e-02 5.881491e-02 -4.534672e-02 1.763350e-02 7.633125e-02 < Electronic dipole moment: 13 3.899490e-02 -1.544844e-02 1.039140e-02 4.321155e-02 9.911518e-02 -3.926603e-02 2.641232e-02 1.098328e-01 < Electronic dipole moment: 14 4.850461e-02 -1.533319e-02 -6.310346e-03 5.126036e-02 1.232864e-01 -3.897309e-02 -1.603930e-02 1.302909e-01 < Electronic dipole moment: 15 7.853657e-03 -3.282011e-02 5.674790e-03 3.422051e-02 1.996201e-02 -8.342043e-02 1.442388e-02 8.697987e-02 < Electronic dipole moment: 16 8.668741e-03 -4.788286e-03 2.221529e-02 2.432270e-02 2.203375e-02 -1.217061e-02 5.646565e-02 6.182216e-02 < Electronic dipole moment: 17 -1.871660e-02 -5.204405e-03 7.163490e-03 2.070537e-02 -4.757286e-02 -1.322828e-02 1.820778e-02 5.262782e-02 < Electronic dipole moment: 18 1.513640e-01 1.233350e-02 2.916602e-02 1.546410e-01 3.847290e-01 3.134865e-02 7.413264e-02 3.930583e-01 < Electronic dipole moment: 19 5.860127e-02 -3.362231e-03 1.072435e-02 5.966929e-02 1.489496e-01 -8.545942e-03 2.725858e-02 1.516642e-01 < Electronic dipole moment: 20 6.392814e-02 -1.234939e-02 2.749510e-03 6.516805e-02 1.624892e-01 -3.138903e-02 6.988559e-03 1.656407e-01 < Electronic dipole moment: 21 -6.937035e-02 -3.962674e-03 5.082511e-03 6.966908e-02 -1.763219e-01 -1.007211e-02 1.291846e-02 1.770812e-01 < Electronic dipole moment: 22 -4.308353e-02 -3.794100e-02 8.075574e-03 5.797348e-02 -1.095074e-01 -9.643643e-02 2.052606e-02 1.473539e-01 < Electronic dipole moment: 23 2.143468e-02 -1.198142e-02 -7.141394e-03 2.557341e-02 5.448152e-02 -3.045373e-02 -1.815162e-02 6.500113e-02 < Electronic dipole moment: 24 -1.052242e-01 -4.831459e-02 -1.079076e-02 1.162878e-01 -2.674532e-01 -1.228035e-01 -2.742737e-02 2.955743e-01 < Electronic dipole moment: 25 -4.872398e-02 -4.726366e-02 -2.897721e-03 6.794318e-02 -1.238440e-01 -1.201323e-01 -7.365273e-03 1.726944e-01 < Electronic dipole moment: 26 -4.522141e-02 -2.869655e-02 -1.858767e-02 5.669188e-02 -1.149414e-01 -7.293938e-02 -4.724516e-02 1.440964e-01 < Electronic dipole moment: 27 1.492813e-02 -2.114948e-02 -1.170135e-02 2.840901e-02 3.794354e-02 -5.375664e-02 -2.974188e-02 7.220851e-02 < Electronic dipole moment: 28 -3.143531e-02 -3.988907e-02 -3.644171e-03 5.091754e-02 -7.990061e-02 -1.013879e-01 -9.262562e-03 1.294195e-01 < Electronic dipole moment: 29 -2.257989e-02 -3.894341e-02 -4.529236e-03 4.524328e-02 -5.739238e-02 -9.898429e-02 -1.151217e-02 1.149970e-01 < Electronic dipole moment: 30 -2.613753e-03 -3.146006e-02 -5.788967e-03 3.209484e-02 -6.643499e-03 -7.996350e-02 -1.471409e-02 8.157697e-02 < Electronic dipole moment: 31 3.659342e-03 -3.030972e-02 -6.627984e-03 3.124100e-02 9.301121e-03 -7.703964e-02 -1.684666e-02 7.940672e-02 < Electronic dipole moment: 32 -1.226165e-02 -3.150654e-02 1.094354e-02 3.553549e-02 -3.116601e-02 -8.008166e-02 2.781572e-02 9.032224e-02 < Electronic dipole moment: 33 1.332526e-02 -3.767073e-03 -1.893517e-03 1.397637e-02 3.386944e-02 -9.574946e-03 -4.812841e-03 3.552439e-02 < Electronic dipole moment: 34 -1.040307e-01 -2.352988e-02 6.528891e-03 1.068581e-01 -2.644196e-01 -5.980701e-02 1.659479e-02 2.716063e-01 < Electronic dipole moment: 35 -5.145548e-02 6.466044e-03 -5.675111e-03 5.216975e-02 -1.307868e-01 1.643505e-02 -1.442470e-02 1.326023e-01 < Electronic dipole moment: 36 -4.465823e-02 -4.667047e-02 -2.251413e-02 6.840597e-02 -1.135099e-01 -1.186245e-01 -5.722521e-02 1.738707e-01 < Electronic dipole moment: 37 3.821107e-02 -4.680623e-02 -7.610935e-03 6.090021e-02 9.712287e-02 -1.189696e-01 -1.934507e-02 1.547929e-01 < Electronic dipole moment: 38 4.762884e-02 -3.589498e-02 -9.554719e-04 5.964788e-02 1.210605e-01 -9.123595e-02 -2.428568e-03 1.516098e-01 < Electronic dipole moment: 39 8.665694e-02 -2.379189e-02 -8.939077e-03 9.030717e-02 2.202600e-01 -6.047296e-02 -2.272087e-02 2.295380e-01 < Electronic dipole moment: 40 2.212838e-02 -5.384044e-02 2.769954e-03 5.827633e-02 5.624473e-02 -1.368488e-01 7.040521e-03 1.481237e-01 < Electronic dipole moment: 41 1.058274e-01 -1.990331e-02 2.496628e-03 1.077117e-01 2.689865e-01 -5.058918e-02 6.345798e-03 2.737759e-01 < Electronic dipole moment: 42 -4.480924e-02 -1.593617e-02 1.757307e-03 4.759115e-02 -1.138938e-01 -4.050570e-02 4.466629e-03 1.209647e-01 < Electronic dipole moment: 43 1.183313e-03 -4.782271e-02 -8.133830e-03 4.852393e-02 3.007682e-03 -1.215532e-01 -2.067414e-02 1.233355e-01 < Electronic dipole moment: 44 -1.010260e-01 -6.047012e-02 -2.973425e-02 1.214373e-01 -2.567825e-01 -1.536997e-01 -7.557693e-02 3.086628e-01 < Electronic dipole moment: 45 -1.648756e-02 -5.955740e-02 -1.424196e-02 6.341732e-02 -4.190720e-02 -1.513798e-01 -3.619947e-02 1.611908e-01 < Electronic dipole moment: 46 3.225958e-02 -3.718045e-02 -1.608494e-02 5.178602e-02 8.199568e-02 -9.450331e-02 -4.088384e-02 1.316270e-01 < Electronic dipole moment: 47 -3.367496e-02 -6.780242e-02 -4.168981e-03 7.581920e-02 -8.559324e-02 -1.723366e-01 -1.059649e-02 1.927132e-01 < Electronic dipole moment: 48 4.924310e-02 -3.613794e-02 -5.112078e-03 6.129410e-02 1.251635e-01 -9.185350e-02 -1.299361e-02 1.557941e-01 < Electronic dipole moment: 49 -1.125010e-01 -2.881149e-02 -5.303361e-03 1.162528e-01 -2.859492e-01 -7.323151e-02 -1.347980e-02 2.954852e-01 < < | from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Transition dipole moment: 0 -> 1 -2.365142e-01 -2.255295e-01 -4.338831e-02 3.296742e-01 -6.011592e-01 -5.732389e-01 -1.102821e-01 8.379483e-01 < Transition dipole moment: 0 -> 2 -4.854760e-02 -3.173501e-02 -5.181656e-02 7.777491e-02 -1.233957e-01 -8.066236e-02 -1.317046e-01 1.976841e-01 < Transition dipole moment: 0 -> 3 2.734489e-01 2.689363e-01 7.450899e-01 8.380096e-01 6.950380e-01 6.835681e-01 1.893830e+00 2.130008e+00 < Transition dipole moment: 0 -> 4 3.948339e-01 5.775132e-01 -5.642285e-01 8.987598e-01 1.003568e+00 1.467892e+00 -1.434126e+00 2.284420e+00 < Transition dipole moment: 0 -> 5 4.889851e-01 4.178396e-01 9.697336e-02 6.504615e-01 1.242876e+00 1.062042e+00 2.464817e-01 1.653309e+00 < Transition dipole moment: 0 -> 6 3.340559e-01 3.735557e-01 -2.522489e-01 5.610407e-01 8.490855e-01 9.494841e-01 -6.411528e-01 1.426024e+00 < Transition dipole moment: 0 -> 7 6.749275e-02 -3.969261e-01 -6.904546e-01 7.992704e-01 1.715495e-01 -1.008886e+00 -1.754961e+00 2.031543e+00 < Transition dipole moment: 0 -> 8 -1.597689e-01 2.036015e-02 -1.085439e+00 1.097323e+00 -4.060921e-01 5.175035e-02 -2.758911e+00 2.789118e+00 < Transition dipole moment: 0 -> 9 1.402589e+00 -5.981383e-01 -9.648707e-02 1.527853e+00 3.565026e+00 -1.520316e+00 -2.452457e-01 3.883415e+00 < Transition dipole moment: 0 -> 10 5.684813e-02 -5.602372e-03 -9.067243e-02 1.071662e-01 1.444936e-01 -1.423981e-02 -2.304664e-01 2.723893e-01 < Transition dipole moment: 0 -> 11 -1.214954e-01 1.680821e-01 -5.932127e-01 6.284218e-01 -3.088105e-01 4.272221e-01 -1.507797e+00 1.597289e+00 < Transition dipole moment: 0 -> 12 1.790148e-01 1.046971e+00 -4.681290e-03 1.062176e+00 4.550104e-01 2.661136e+00 -1.189866e-02 2.699782e+00 < Transition dipole moment: 0 -> 13 -1.140389e-01 -7.267573e-01 3.494434e-02 7.364795e-01 -2.898580e-01 -1.847233e+00 8.881968e-02 1.871945e+00 < Transition dipole moment: 0 -> 14 5.847274e-03 -2.199368e-02 7.289465e-04 2.276936e-02 1.486229e-02 -5.590236e-02 1.852798e-03 5.787395e-02 < Transition dipole moment: 0 -> 15 -4.703766e-03 -2.027703e-02 1.905581e-02 2.822069e-02 -1.195578e-02 -5.153907e-02 4.843506e-02 7.172985e-02 < Transition dipole moment: 0 -> 16 -3.136346e-03 2.592363e-02 3.133911e-03 2.630005e-02 -7.971799e-03 6.589131e-02 7.965608e-03 6.684807e-02 < Transition dipole moment: 0 -> 17 5.714776e-03 -3.897821e-02 1.925711e-02 4.384969e-02 1.452551e-02 -9.907274e-02 4.894671e-02 1.114548e-01 < Transition dipole moment: 0 -> 18 1.209606e-02 4.428754e-02 5.354545e-01 5.374191e-01 3.074513e-02 1.125677e-01 1.360990e+00 1.365983e+00 < Transition dipole moment: 0 -> 19 1.830283e-01 3.811787e-01 -6.835621e-02 4.283330e-01 4.652116e-01 9.688599e-01 -1.737442e-01 1.088714e+00 < Transition dipole moment: 0 -> 20 -4.303971e-01 3.588651e-01 3.919400e-02 5.617491e-01 -1.093960e+00 9.121444e-01 9.962122e-02 1.427824e+00 < Transition dipole moment: 0 -> 21 1.152535e-02 -1.001048e-02 -3.860169e-03 1.574625e-02 2.929453e-02 -2.544412e-02 -9.811573e-03 4.002299e-02 < Transition dipole moment: 0 -> 22 -7.585470e-03 4.048028e-03 5.545132e-03 1.023105e-02 -1.928035e-02 1.028906e-02 1.409432e-02 2.600474e-02 < Transition dipole moment: 0 -> 23 -1.116285e-02 8.645036e-03 9.173401e-05 1.411929e-02 -2.837315e-02 2.197349e-02 2.331646e-04 3.588766e-02 < Transition dipole moment: 0 -> 24 -5.009801e-03 -3.970406e-04 8.012282e-03 9.457928e-03 -1.273365e-02 -1.009177e-03 2.036519e-02 2.403966e-02 < Transition dipole moment: 0 -> 25 -2.626744e-03 1.488610e-02 -1.732595e-02 2.299314e-02 -6.676518e-03 3.783670e-02 -4.403819e-02 5.844274e-02 < Transition dipole moment: 0 -> 26 -1.127249e-03 -1.846622e-03 1.093940e-02 1.115128e-02 -2.865182e-03 -4.693646e-03 2.780518e-02 2.834374e-02 < Transition dipole moment: 0 -> 27 5.970581e-03 7.993532e-03 -4.440248e-03 1.092063e-02 1.517571e-02 2.031754e-02 -1.128599e-02 2.775748e-02 < Transition dipole moment: 0 -> 28 2.808636e-01 -2.425193e-01 -3.627442e-02 3.728482e-01 7.138841e-01 -6.164228e-01 -9.220039e-02 9.476859e-01 < Transition dipole moment: 0 -> 29 1.951803e-02 -1.269985e-02 3.572818e-02 4.264672e-02 4.960990e-02 -3.227981e-02 9.081200e-02 1.083972e-01 < Transition dipole moment: 0 -> 30 -1.406186e-03 1.684071e-02 -4.273910e-01 4.277249e-01 -3.574168e-03 4.280482e-02 -1.086320e+00 1.087169e+00 < Transition dipole moment: 0 -> 31 -1.729710e-01 -2.441105e-01 -2.896929e-02 3.005796e-01 -4.396485e-01 -6.204671e-01 -7.363262e-02 7.639974e-01 < Transition dipole moment: 0 -> 32 -5.046722e-03 3.107298e-02 8.304069e-02 8.880741e-02 -1.282749e-02 7.897965e-02 2.110684e-01 2.257260e-01 < Transition dipole moment: 0 -> 33 -1.296784e-02 -4.577847e-02 2.493785e-01 2.538769e-01 -3.296096e-02 -1.163573e-01 6.338572e-01 6.452909e-01 < Transition dipole moment: 0 -> 34 1.003259e-02 2.482521e-02 4.987063e-01 4.994246e-01 2.550030e-02 6.309941e-02 1.267585e+00 1.269411e+00 < Transition dipole moment: 0 -> 35 3.172793e-02 5.963482e-01 -8.347469e-03 5.972499e-01 8.064437e-02 1.515766e+00 -2.121716e-02 1.518058e+00 < Transition dipole moment: 0 -> 36 3.818440e-03 -1.520771e-03 -3.655893e-03 5.500799e-03 9.705509e-03 -3.865415e-03 -9.292356e-03 1.398164e-02 < Transition dipole moment: 0 -> 37 6.750743e-03 1.213542e-03 -1.531028e-03 7.027749e-03 1.715868e-02 3.084517e-03 -3.891487e-03 1.786276e-02 < Transition dipole moment: 0 -> 38 -1.337268e-03 5.243780e-03 3.600077e-03 6.499697e-03 -3.398998e-03 1.332836e-02 9.150486e-03 1.652059e-02 < Transition dipole moment: 0 -> 39 -5.557505e-03 5.135041e-03 1.094717e-01 1.097329e-01 -1.412577e-02 1.305197e-02 2.782494e-01 2.789133e-01 < Transition dipole moment: 0 -> 40 1.719999e-02 -9.193607e-02 2.769257e-03 9.357217e-02 4.371803e-02 -2.336782e-01 7.038751e-03 2.378368e-01 < Transition dipole moment: 0 -> 41 -1.132600e-01 2.064838e-03 -4.769893e-04 1.132798e-01 -2.878782e-01 5.248295e-03 -1.212386e-03 2.879286e-01 < Transition dipole moment: 0 -> 42 6.425199e-01 -1.430232e-02 -2.198441e-03 6.426828e-01 1.633123e+00 -3.635289e-02 -5.587880e-03 1.633537e+00 < Transition dipole moment: 0 -> 43 4.552570e-01 7.383560e-03 4.592370e-03 4.553400e-01 1.157148e+00 1.876714e-02 1.167264e-02 1.157359e+00 < Transition dipole moment: 0 -> 44 -1.891244e-02 2.687974e-03 1.152148e-01 1.167877e-01 -4.807065e-02 6.832149e-03 2.928470e-01 2.968448e-01 < Transition dipole moment: 0 -> 45 -6.038713e-02 1.177222e-01 -5.399871e-03 1.324171e-01 -1.534888e-01 2.992201e-01 -1.372511e-02 3.365707e-01 < Transition dipole moment: 0 -> 46 4.063389e-03 3.923527e-04 -9.607428e-04 4.193816e-03 1.032811e-02 9.972613e-04 -2.441965e-03 1.065962e-02 < Transition dipole moment: 0 -> 47 -1.189803e-02 -2.660615e-04 1.779447e-04 1.190234e-02 -3.024179e-02 -6.762610e-04 4.522905e-04 3.025274e-02 < Transition dipole moment: 0 -> 48 7.676692e-01 -3.526626e-03 2.423337e-03 7.676811e-01 1.951221e+00 -8.963790e-03 6.159509e-03 1.951251e+00 < Transition dipole moment: 0 -> 49 7.197465e-03 6.055348e-03 2.365784e-03 9.698849e-03 1.829414e-02 1.539116e-02 6.013224e-03 2.465202e-02 < < < ********** DONE: MNDO-CIS ********** < < < Energies: < | kind | [a.u.] | [eV] | < Core kinetic: 2.049507e-05 5.577038e-04 < Core repulsion: 2.207330e+01 6.006498e+02 < Electronic < (inc. core rep.): -1.225093e+01 -3.333674e+02 < Total: -1.225091e+01 -3.333668e+02 < Error: 2.675361e-07 7.280087e-06 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 2.251670e-05 3.778741e-02 -7.901774e-07 1.191532e-05 1.999623e-02 -4.181438e-07 < Atom coordinates: 1 C 2.822849e+00 -2.834226e-02 3.779211e-03 1.493787e+00 -1.499808e-02 1.999872e-03 < Atom coordinates: 2 H -6.614989e-01 1.967522e+00 1.887121e-03 -3.500502e-01 1.041168e+00 9.986213e-04 < Atom coordinates: 3 H -6.956675e-01 -9.836231e-01 -1.738578e+00 -3.681314e-01 -5.205109e-01 -9.200156e-01 < Atom coordinates: 4 H -6.992711e-01 -9.842027e-01 1.703822e+00 -3.700383e-01 -5.208176e-01 9.016235e-01 < Atom coordinates: 5 H 3.499665e+00 9.826922e-01 -1.702142e+00 1.851943e+00 5.200183e-01 -9.007348e-01 < Atom coordinates: 6 H 3.458280e+00 9.902541e-01 1.719718e+00 1.830043e+00 5.240199e-01 9.100357e-01 < Atom coordinates: 7 H 3.514975e+00 -1.965609e+00 -1.634423e-06 1.860045e+00 -1.040156e+00 -8.648994e-07 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.409688e+00 4.008515e-03 9.965584e-04 7.459748e-01 2.121215e-03 5.273560e-04 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04 < < | i-th | atom type | px[a.u.] | py[a.u.] | pz[a.u.] | | px[u] | py[u] | pz[u] | [u] = [(g/Mol)*(angst/fs)] < Atom momenta: 0 C 2.861307e-03 -9.042667e-04 -1.004032e-04 2.384146e-01 -7.534683e-02 -8.365965e-03 < Atom momenta: 1 C -3.081507e-03 4.614219e-04 -3.063848e-05 -2.567625e-01 3.844737e-02 -2.552911e-03 < Atom momenta: 2 H -1.010277e-03 1.369624e-03 -2.776624e-05 -8.418000e-02 1.141221e-01 -2.313585e-03 < Atom momenta: 3 H -6.324882e-04 -2.195617e-04 -3.147249e-04 -5.270125e-02 -1.829469e-02 -2.622404e-02 < Atom momenta: 4 H -7.722371e-04 -3.553655e-04 4.738899e-04 -6.434565e-02 -2.961036e-02 3.948625e-02 < Atom momenta: 5 H 8.668413e-04 3.689041e-04 -7.014862e-04 7.222841e-02 3.073845e-02 -5.845042e-02 < Atom momenta: 6 H 8.683735e-04 4.008875e-04 7.185527e-04 7.235608e-02 3.340343e-02 5.987246e-02 < Atom momenta: 7 H 8.999876e-04 -1.121644e-03 -1.742348e-05 7.499029e-02 -9.345948e-02 -1.451788e-03 < < Time in [fs]: 0.100000 < ========== DONE: MD step 2 < < ========== START: MD step 3 < ********** START: MNDO-SCF ********** < | RMS density | DIIS error | DIIS on/off | damping on/off | < < < < MNDO-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.315565e+00 -3.579863e+01 < Energy of MO: 1 occ -9.011789e-01 -2.452252e+01 < Energy of MO: 2 occ -5.664754e-01 -1.541470e+01 < Energy of MO: 3 occ -5.600738e-01 -1.524051e+01 < Energy of MO: 4 occ -4.863121e-01 -1.323333e+01 < Energy of MO: 5 occ -4.692123e-01 -1.276802e+01 < Energy of MO: 6 occ -4.631343e-01 -1.260263e+01 < Energy of MO: 7 unocc 1.376280e-01 3.745078e+00 < Energy of MO: 8 unocc 1.424998e-01 3.877649e+00 < Energy of MO: 9 unocc 1.581569e-01 4.303702e+00 < Energy of MO: 10 unocc 1.722425e-01 4.686995e+00 < Energy of MO: 11 unocc 1.779969e-01 4.843581e+00 < Energy of MO: 12 unocc 2.129148e-01 5.793753e+00 < Energy of MO: 13 unocc 2.198452e-01 5.982341e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.255205e+01 -3.415614e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.207267e+01 6.006326e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -1.986408e-02 -3.184317e-02 -1.219326e-02 3.946194e-02 -5.048946e-02 -8.093729e-02 -3.099217e-02 1.003023e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 7.791956e-03 -2.056969e-02 1.932768e-03 2.208081e-02 1.980518e-02 -5.228295e-02 4.912608e-03 5.612384e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -2.765604e-02 -1.127348e-02 -1.412603e-02 3.303774e-02 -7.029464e-02 -2.865434e-02 -3.590478e-02 8.397358e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 1.051092e-02 < Mulliken charge(SCF): 0 1 C 4.000000e+00 1.158563e-02 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.420683e-04 < Mulliken charge(SCF): 0 3 H 1.000000e+00 -7.288534e-03 < Mulliken charge(SCF): 0 4 H 1.000000e+00 -5.760960e-03 < Mulliken charge(SCF): 0 5 H 1.000000e+00 -5.526577e-03 < Mulliken charge(SCF): 0 6 H 1.000000e+00 -5.926263e-03 < Mulliken charge(SCF): 0 7 H 1.000000e+00 1.463714e-03 < < | [a.u.] | [Kcal/mol] | < Heats of formation: -2.738286e-02 -1.718300e+01 < < ********** DONE: MNDO-SCF ********** < < < ********** START: MNDO-CIS ********** < ----------- START: Calculation of the CIS matrix ----------- < ----------- DONE: Calculation of the CIS matrix ----------- < < ====== START: Direct-CIS ===== < < ====== DONE: Direct-CIS ===== < < < | i-th | e[a.u.] | e[eV] | dominant eigenvector coefficients (occ. -> vir.) | < Excitation energies: 1 3.010953e-01 8.193286e+00 6.654064e-01 (6 -> 7) < Excitation energies: 2 3.326064e-01 9.050753e+00 5.826017e-01 (5 -> 7) < Excitation energies: 3 3.369307e-01 9.168424e+00 3.897018e-01 (6 -> 10) < Excitation energies: 4 3.393379e-01 9.233928e+00 4.995664e-01 (6 -> 8) < Excitation energies: 5 3.395728e-01 9.240319e+00 3.841511e-01 (6 -> 9) < Excitation energies: 6 3.412180e-01 9.285088e+00 -5.498628e-01 (6 -> 10) < Excitation energies: 7 3.418686e-01 9.302794e+00 5.546913e-01 (5 -> 9) < Excitation energies: 8 3.423184e-01 9.315033e+00 5.950453e-01 (5 -> 7) < Excitation energies: 9 3.479499e-01 9.468273e+00 5.724486e-01 (4 -> 9) < Excitation energies: 10 3.515705e-01 9.566797e+00 -6.608310e-01 (5 -> 11) < Excitation energies: 11 3.553019e-01 9.668335e+00 7.317828e-01 (4 -> 7) < Excitation energies: 12 3.586434e-01 9.759261e+00 -4.570502e-01 (5 -> 9) < Excitation energies: 13 3.590900e-01 9.771414e+00 5.195020e-01 (6 -> 11) < Excitation energies: 14 3.736935e-01 1.016880e+01 8.968568e-01 (4 -> 10) < Excitation energies: 15 3.739996e-01 1.017713e+01 7.636552e-01 (4 -> 11) < Excitation energies: 16 3.933890e-01 1.070474e+01 6.731245e-01 (6 -> 12) < Excitation energies: 17 3.947185e-01 1.074092e+01 6.321956e-01 (5 -> 12) < Excitation energies: 18 4.019942e-01 1.093891e+01 8.509814e-01 (6 -> 13) < Excitation energies: 19 4.068522e-01 1.107110e+01 8.010609e-01 (5 -> 13) < Excitation energies: 20 4.128960e-01 1.123556e+01 -7.989290e-01 (4 -> 13) < Excitation energies: 21 4.332592e-01 1.178968e+01 8.817148e-01 (4 -> 12) < Excitation energies: 22 4.489951e-01 1.221788e+01 6.680907e-01 (3 -> 9) < Excitation energies: 23 4.536545e-01 1.234467e+01 6.164932e-01 (2 -> 9) < Excitation energies: 24 4.593397e-01 1.249937e+01 8.475590e-01 (3 -> 7) < Excitation energies: 25 4.625532e-01 1.258681e+01 7.265669e-01 (3 -> 8) < Excitation energies: 26 4.651287e-01 1.265690e+01 7.653782e-01 (2 -> 7) < Excitation energies: 27 4.720673e-01 1.284571e+01 8.040925e-01 (2 -> 8) < Excitation energies: 28 4.817402e-01 1.310892e+01 9.093247e-01 (3 -> 10) < Excitation energies: 29 4.852009e-01 1.320309e+01 7.021433e-01 (3 -> 11) < Excitation energies: 30 4.907938e-01 1.335529e+01 7.015883e-01 (2 -> 10) < Excitation energies: 31 4.943314e-01 1.345155e+01 9.211809e-01 (2 -> 11) < Excitation energies: 32 5.277537e-01 1.436102e+01 8.143451e-01 (3 -> 13) < Excitation energies: 33 5.343994e-01 1.454187e+01 7.132165e-01 (2 -> 13) < Excitation energies: 34 5.357990e-01 1.457995e+01 8.312759e-01 (3 -> 12) < Excitation energies: 35 5.417852e-01 1.474284e+01 8.994540e-01 (2 -> 12) < Excitation energies: 36 7.737082e-01 2.105384e+01 9.867475e-01 (1 -> 7) < Excitation energies: 37 7.772828e-01 2.115111e+01 9.811822e-01 (1 -> 8) < Excitation energies: 38 7.958980e-01 2.165766e+01 9.737759e-01 (1 -> 9) < Excitation energies: 39 8.068346e-01 2.195526e+01 9.853436e-01 (1 -> 10) < Excitation energies: 40 8.110357e-01 2.206958e+01 9.827450e-01 (1 -> 11) < Excitation energies: 41 8.523878e-01 2.319484e+01 9.442970e-01 (1 -> 13) < Excitation energies: 42 8.578829e-01 2.334437e+01 9.496353e-01 (1 -> 12) < Excitation energies: 43 1.156845e+00 3.147960e+01 8.522354e-01 (0 -> 9) < Excitation energies: 44 1.182142e+00 3.216797e+01 9.879741e-01 (0 -> 7) < Excitation energies: 45 1.187277e+00 3.230771e+01 9.453400e-01 (0 -> 8) < Excitation energies: 46 1.208997e+00 3.289875e+01 9.933214e-01 (0 -> 10) < Excitation energies: 47 1.214371e+00 3.304499e+01 9.923984e-01 (0 -> 11) < Excitation energies: 48 1.251848e+00 3.406479e+01 8.965468e-01 (0 -> 13) < Excitation energies: 49 1.264409e+00 3.440659e+01 9.869609e-01 (0 -> 12) < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total dipole moment: 0 -1.986408e-02 -3.184317e-02 -1.219326e-02 3.946194e-02 -5.048946e-02 -8.093729e-02 -3.099217e-02 1.003023e-01 < Total dipole moment: 1 -5.932906e-03 -2.763008e-02 -7.681604e-03 2.928528e-02 -1.507995e-02 -7.022867e-02 -1.952469e-02 7.443578e-02 < Total dipole moment: 2 3.400266e-03 -2.394214e-02 -5.297439e-03 2.475582e-02 8.642616e-03 -6.085486e-02 -1.346475e-02 6.292303e-02 < Total dipole moment: 3 3.649541e-02 -1.856333e-02 2.106781e-03 4.099940e-02 9.276209e-02 -4.718330e-02 5.354903e-03 1.042101e-01 < Total dipole moment: 4 3.708114e-02 -2.090488e-02 4.139034e-04 4.256990e-02 9.425089e-02 -5.313492e-02 1.052038e-03 1.082019e-01 < Total dipole moment: 5 1.425568e-02 -2.219969e-02 -2.430333e-03 2.649448e-02 3.623433e-02 -5.642601e-02 -6.177292e-03 6.734226e-02 < Total dipole moment: 6 2.672856e-02 -1.909700e-02 -1.514378e-03 3.288471e-02 6.793723e-02 -4.853973e-02 -3.849165e-03 8.358462e-02 < Total dipole moment: 7 -8.124499e-03 -2.946034e-02 -7.680429e-03 3.151044e-02 -2.065042e-02 -7.488072e-02 -1.952171e-02 8.009157e-02 < Total dipole moment: 8 -3.674189e-02 -2.817737e-02 -1.259221e-02 4.798431e-02 -9.338859e-02 -7.161974e-02 -3.200622e-02 1.219640e-01 < Total dipole moment: 9 3.532871e-03 -3.384934e-02 -1.429813e-02 3.691471e-02 8.979664e-03 -8.603645e-02 -3.634224e-02 9.382784e-02 < Total dipole moment: 10 -4.583959e-02 -3.416666e-02 -8.721505e-03 5.783332e-02 -1.165126e-01 -8.684301e-02 -2.216786e-02 1.469977e-01 < Total dipole moment: 11 -1.787136e-02 -3.002550e-02 -1.313843e-02 3.733007e-02 -4.542447e-02 -7.631722e-02 -3.339456e-02 9.488360e-02 < Total dipole moment: 12 -4.089533e-03 -2.905265e-02 -7.077632e-03 3.018069e-02 -1.039456e-02 -7.384449e-02 -1.798955e-02 7.671167e-02 < Total dipole moment: 13 1.090239e-02 -2.677476e-02 -3.842200e-03 2.916354e-02 2.771111e-02 -6.805466e-02 -9.765900e-03 7.412635e-02 < Total dipole moment: 14 2.080127e-02 -2.665063e-02 -2.040543e-02 3.948836e-02 5.287156e-02 -6.773916e-02 -5.186544e-02 1.003694e-01 < Total dipole moment: 15 -1.969776e-02 -4.405953e-02 -8.472896e-03 4.900034e-02 -5.006671e-02 -1.119882e-01 -2.153596e-02 1.245465e-01 < Total dipole moment: 16 -1.889232e-02 -1.606511e-02 8.083541e-03 2.608355e-02 -4.801951e-02 -4.083345e-02 2.054632e-02 6.629777e-02 < Total dipole moment: 17 -4.632107e-02 -1.649304e-02 -6.956600e-03 4.965940e-02 -1.177364e-01 -4.192113e-02 -1.768192e-02 1.262216e-01 < Total dipole moment: 18 1.235347e-01 1.037244e-03 1.501696e-02 1.244484e-01 3.139939e-01 2.636411e-03 3.816930e-02 3.163163e-01 < Total dipole moment: 19 3.084242e-02 -1.464242e-02 -3.389964e-03 3.430958e-02 7.839364e-02 -3.721732e-02 -8.616431e-03 8.720627e-02 < Total dipole moment: 20 3.621084e-02 -2.364011e-02 -1.137087e-02 4.471439e-02 9.203878e-02 -6.008719e-02 -2.890189e-02 1.136527e-01 < Total dipole moment: 21 -9.682435e-02 -1.528566e-02 -9.046514e-03 9.844006e-02 -2.461030e-01 -3.885227e-02 -2.299395e-02 2.502097e-01 < Total dipole moment: 22 -7.066975e-02 -4.919017e-02 -6.049365e-03 8.631617e-02 -1.796246e-01 -1.250290e-01 -1.537595e-02 2.193939e-01 < Total dipole moment: 23 -6.237570e-03 -2.325411e-02 -2.125447e-02 3.211563e-02 -1.585432e-02 -5.910607e-02 -5.402348e-02 8.162980e-02 < Total dipole moment: 24 -1.326650e-01 -5.953418e-02 -2.488519e-02 1.475249e-01 -3.372009e-01 -1.513208e-01 -6.325186e-02 3.749709e-01 < Total dipole moment: 25 -7.625230e-02 -5.849665e-02 -1.700791e-02 9.759887e-02 -1.938140e-01 -1.486837e-01 -4.322981e-02 2.480716e-01 < Total dipole moment: 26 -7.276275e-02 -3.994210e-02 -3.268316e-02 8.920750e-02 -1.849445e-01 -1.015227e-01 -8.307233e-02 2.267429e-01 < Total dipole moment: 27 -1.267889e-02 -3.240123e-02 -2.581407e-02 4.332390e-02 -3.222654e-02 -8.235572e-02 -6.561283e-02 1.101184e-01 < Total dipole moment: 28 -5.902101e-02 -5.113402e-02 -1.775502e-02 8.008376e-02 -1.500165e-01 -1.299697e-01 -4.512877e-02 2.035527e-01 < Total dipole moment: 29 -5.016344e-02 -5.017797e-02 -1.864507e-02 7.336102e-02 -1.275028e-01 -1.275397e-01 -4.739105e-02 1.864651e-01 < Total dipole moment: 30 -3.024701e-02 -4.271301e-02 -1.990133e-02 5.599416e-02 -7.688024e-02 -1.085657e-01 -5.058416e-02 1.423230e-01 < Total dipole moment: 31 -2.396661e-02 -4.155174e-02 -2.074381e-02 5.226137e-02 -6.091705e-02 -1.056140e-01 -5.272551e-02 1.328352e-01 < Total dipole moment: 32 -3.992019e-02 -4.275822e-02 -3.179248e-03 5.858322e-02 -1.014670e-01 -1.086806e-01 -8.080843e-03 1.489037e-01 < Total dipole moment: 33 -1.402242e-02 -1.499882e-02 -1.603143e-02 2.604994e-02 -3.564145e-02 -3.812321e-02 -4.074783e-02 6.621236e-02 < Total dipole moment: 34 -1.317774e-01 -3.485518e-02 -7.570546e-03 1.365191e-01 -3.349447e-01 -8.859304e-02 -1.924241e-02 3.469970e-01 < Total dipole moment: 35 -7.898448e-02 -4.837545e-03 -1.979209e-02 8.157007e-02 -2.007586e-01 -1.229582e-02 -5.030650e-02 2.073305e-01 < Total dipole moment: 36 -7.218931e-02 -5.787618e-02 -3.658937e-02 9.949739e-02 -1.834870e-01 -1.471066e-01 -9.300092e-02 2.528972e-01 < Total dipole moment: 37 1.059971e-02 -5.801367e-02 -2.171795e-02 6.284591e-02 2.694178e-02 -1.474561e-01 -5.520154e-02 1.597384e-01 < Total dipole moment: 38 1.994601e-02 -4.710307e-02 -1.506244e-02 5.332373e-02 5.069771e-02 -1.197241e-01 -3.828492e-02 1.355354e-01 < Total dipole moment: 39 5.893141e-02 -3.502992e-02 -2.304315e-02 7.232560e-02 1.497887e-01 -8.903719e-02 -5.856986e-02 1.838334e-01 < Total dipole moment: 40 -5.511865e-03 -6.503818e-02 -1.134233e-02 6.624948e-02 -1.400977e-02 -1.653106e-01 -2.882933e-02 1.683894e-01 < Total dipole moment: 41 7.806251e-02 -3.113874e-02 -1.161271e-02 8.484239e-02 1.984152e-01 -7.914679e-02 -2.951656e-02 2.156479e-01 < Total dipole moment: 42 -7.234252e-02 -2.719948e-02 -1.235583e-02 7.826824e-02 -1.838764e-01 -6.913419e-02 -3.140539e-02 1.989381e-01 < Total dipole moment: 43 -2.642548e-02 -5.902905e-02 -2.223642e-02 6.839001e-02 -6.716688e-02 -1.500369e-01 -5.651936e-02 1.738301e-01 < Total dipole moment: 44 -1.284833e-01 -7.167438e-02 -4.380716e-02 1.535065e-01 -3.265720e-01 -1.821781e-01 -1.113467e-01 3.901746e-01 < Total dipole moment: 45 -4.403099e-02 -7.076583e-02 -2.834811e-02 8.803491e-02 -1.119156e-01 -1.798688e-01 -7.205371e-02 2.237625e-01 < Total dipole moment: 46 4.607581e-03 -4.841739e-02 -3.018656e-02 5.724249e-02 1.171130e-02 -1.230648e-01 -7.672660e-02 1.454959e-01 < Total dipole moment: 47 -6.124123e-02 -7.899810e-02 -1.827891e-02 1.016135e-01 -1.556597e-01 -2.007932e-01 -4.646035e-02 2.582758e-01 < Total dipole moment: 48 2.151067e-02 -4.736826e-02 -1.921907e-02 5.546020e-02 5.467468e-02 -1.203981e-01 -4.885002e-02 1.409658e-01 < Total dipole moment: 49 -1.399032e-01 -4.007748e-02 -1.941428e-02 1.468197e-01 -3.555985e-01 -1.018668e-01 -4.934619e-02 3.731785e-01 < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic dipole moment: 0 7.791956e-03 -2.056969e-02 1.932768e-03 2.208081e-02 1.980518e-02 -5.228295e-02 4.912608e-03 5.612384e-02 < Electronic dipole moment: 1 2.172313e-02 -1.635660e-02 6.444421e-03 2.794572e-02 5.521470e-02 -4.157433e-02 1.638009e-02 7.103095e-02 < Electronic dipole moment: 2 3.105630e-02 -1.266865e-02 8.828586e-03 3.468332e-02 7.893726e-02 -3.220051e-02 2.244003e-02 8.815622e-02 < Electronic dipole moment: 3 6.415144e-02 -7.289852e-03 1.623281e-02 6.657367e-02 1.630567e-01 -1.852896e-02 4.125969e-02 1.692134e-01 < Electronic dipole moment: 4 6.473718e-02 -9.631399e-03 1.453993e-02 6.704533e-02 1.645455e-01 -2.448058e-02 3.695682e-02 1.704123e-01 < Electronic dipole moment: 5 4.191172e-02 -1.092621e-02 1.169569e-02 4.486383e-02 1.065290e-01 -2.777167e-02 2.972749e-02 1.140325e-01 < Electronic dipole moment: 6 5.438459e-02 -7.823513e-03 1.261165e-02 5.637327e-02 1.382319e-01 -1.988539e-02 3.205562e-02 1.432866e-01 < Electronic dipole moment: 7 1.953154e-02 -1.818685e-02 6.445597e-03 2.745521e-02 4.964422e-02 -4.622638e-02 1.638308e-02 6.978418e-02 < Electronic dipole moment: 8 -9.085854e-03 -1.690388e-02 1.533812e-03 1.925218e-02 -2.309394e-02 -4.296540e-02 3.898562e-03 4.893418e-02 < Electronic dipole moment: 9 3.118891e-02 -2.257586e-02 -1.721096e-04 3.850256e-02 7.927431e-02 -5.738211e-02 -4.374590e-04 9.786375e-02 < Electronic dipole moment: 10 -1.818355e-02 -2.289318e-02 5.404520e-03 2.973126e-02 -4.621799e-02 -5.818867e-02 1.373692e-02 7.556935e-02 < Electronic dipole moment: 11 9.784676e-03 -1.875202e-02 9.875959e-04 2.117436e-02 2.487017e-02 -4.766288e-02 2.510219e-03 5.381986e-02 < Electronic dipole moment: 12 2.356650e-02 -1.777917e-02 7.048394e-03 3.035060e-02 5.990009e-02 -4.519015e-02 1.791523e-02 7.714354e-02 < Electronic dipole moment: 13 3.855842e-02 -1.550128e-02 1.028383e-02 4.281120e-02 9.800576e-02 -3.940032e-02 2.613888e-02 1.088152e-01 < Electronic dipole moment: 14 4.845731e-02 -1.537715e-02 -6.279404e-03 5.122497e-02 1.231662e-01 -3.908482e-02 -1.596066e-02 1.302009e-01 < Electronic dipole moment: 15 7.958280e-03 -3.278604e-02 5.653129e-03 3.420843e-02 2.022793e-02 -8.333383e-02 1.436882e-02 8.694918e-02 < Electronic dipole moment: 16 8.763711e-03 -4.791628e-03 2.220957e-02 2.435215e-02 2.227514e-02 -1.217911e-02 5.645110e-02 6.189700e-02 < Electronic dipole moment: 17 -1.866503e-02 -5.219557e-03 7.169425e-03 2.066465e-02 -4.744179e-02 -1.326679e-02 1.822286e-02 5.252432e-02 < Electronic dipole moment: 18 1.511907e-01 1.231073e-02 2.914298e-02 1.544652e-01 3.842886e-01 3.129075e-02 7.407408e-02 3.926115e-01 < Electronic dipole moment: 19 5.849846e-02 -3.368936e-03 1.073606e-02 5.957082e-02 1.486883e-01 -8.562984e-03 2.728835e-02 1.514139e-01 < Electronic dipole moment: 20 6.386687e-02 -1.236663e-02 2.755151e-03 6.511146e-02 1.623334e-01 -3.143285e-02 7.002896e-03 1.654968e-01 < Electronic dipole moment: 21 -6.916832e-02 -4.012172e-03 5.079512e-03 6.947053e-02 -1.758084e-01 -1.019793e-02 1.291083e-02 1.765765e-01 < Electronic dipole moment: 22 -4.301371e-02 -3.791669e-02 8.076660e-03 5.790584e-02 -1.093300e-01 -9.637462e-02 2.052883e-02 1.471820e-01 < Electronic dipole moment: 23 2.141847e-02 -1.198063e-02 -7.128445e-03 2.555584e-02 5.444032e-02 -3.045173e-02 -1.811870e-02 6.495648e-02 < Electronic dipole moment: 24 -1.050090e-01 -4.826069e-02 -1.075917e-02 1.160678e-01 -2.669062e-01 -1.226665e-01 -2.734708e-02 2.950150e-01 < Electronic dipole moment: 25 -4.859626e-02 -4.722317e-02 -2.881886e-03 6.782278e-02 -1.235194e-01 -1.200293e-01 -7.325025e-03 1.723883e-01 < Electronic dipole moment: 26 -4.510672e-02 -2.866861e-02 -1.855714e-02 5.657626e-02 -1.146499e-01 -7.286836e-02 -4.716755e-02 1.438025e-01 < Electronic dipole moment: 27 1.497714e-02 -2.112774e-02 -1.168804e-02 2.841314e-02 3.806811e-02 -5.370138e-02 -2.970805e-02 7.221902e-02 < Electronic dipole moment: 28 -3.136497e-02 -3.986054e-02 -3.628995e-03 5.085070e-02 -7.972183e-02 -1.013154e-01 -9.223987e-03 1.292496e-01 < Electronic dipole moment: 29 -2.250741e-02 -3.890449e-02 -4.519044e-03 4.517261e-02 -5.720813e-02 -9.888537e-02 -1.148627e-02 1.148173e-01 < Electronic dipole moment: 30 -2.590972e-03 -3.143953e-02 -5.775309e-03 3.207041e-02 -6.585595e-03 -7.991133e-02 -1.467937e-02 8.151487e-02 < Electronic dipole moment: 31 3.689430e-03 -3.027825e-02 -6.617781e-03 3.121185e-02 9.377598e-03 -7.695966e-02 -1.682072e-02 7.933262e-02 < Electronic dipole moment: 32 -1.226415e-02 -3.148474e-02 1.094678e-02 3.551802e-02 -3.117237e-02 -8.002623e-02 2.782394e-02 9.027783e-02 < Electronic dipole moment: 33 1.363361e-02 -3.725339e-03 -1.905400e-03 1.426128e-02 3.465320e-02 -9.468868e-03 -4.843045e-03 3.624857e-02 < Electronic dipole moment: 34 -1.041213e-01 -2.358170e-02 6.555480e-03 1.069594e-01 -2.646501e-01 -5.993870e-02 1.666237e-02 2.718638e-01 < Electronic dipole moment: 35 -5.132844e-02 6.435938e-03 -5.666069e-03 5.203974e-02 -1.304639e-01 1.635853e-02 -1.440171e-02 1.322719e-01 < Electronic dipole moment: 36 -4.453327e-02 -4.660270e-02 -2.246334e-02 6.826145e-02 -1.131923e-01 -1.184523e-01 -5.709613e-02 1.735033e-01 < Electronic dipole moment: 37 3.825574e-02 -4.674018e-02 -7.591927e-03 6.087515e-02 9.723642e-02 -1.188017e-01 -1.929676e-02 1.547292e-01 < Electronic dipole moment: 38 4.760205e-02 -3.582959e-02 -9.364181e-04 5.958684e-02 1.209924e-01 -9.106974e-02 -2.380138e-03 1.514547e-01 < Electronic dipole moment: 39 8.658744e-02 -2.375644e-02 -8.917124e-03 9.022898e-02 2.200834e-01 -6.038285e-02 -2.266507e-02 2.293392e-01 < Electronic dipole moment: 40 2.214417e-02 -5.376470e-02 2.783698e-03 5.821302e-02 5.628488e-02 -1.366563e-01 7.075456e-03 1.479628e-01 < Electronic dipole moment: 41 1.057185e-01 -1.986525e-02 2.513318e-03 1.075981e-01 2.687098e-01 -5.049245e-02 6.388220e-03 2.734872e-01 < Electronic dipole moment: 42 -4.468648e-02 -1.592600e-02 1.770198e-03 4.747265e-02 -1.135817e-01 -4.047985e-02 4.499394e-03 1.206635e-01 < Electronic dipole moment: 43 1.230556e-03 -4.775557e-02 -8.110397e-03 4.845500e-02 3.127763e-03 -1.213826e-01 -2.061458e-02 1.231604e-01 < Electronic dipole moment: 44 -1.008273e-01 -6.040090e-02 -2.968114e-02 1.212245e-01 -2.562774e-01 -1.535238e-01 -7.544195e-02 3.081220e-01 < Electronic dipole moment: 45 -1.637495e-02 -5.949235e-02 -1.422208e-02 6.332255e-02 -4.162098e-02 -1.512145e-01 -3.614893e-02 1.609499e-01 < Electronic dipole moment: 46 3.226362e-02 -3.714391e-02 -1.606054e-02 5.175473e-02 8.200595e-02 -9.441042e-02 -4.082182e-02 1.315474e-01 < Electronic dipole moment: 47 -3.358519e-02 -6.772461e-02 -4.152880e-03 7.570888e-02 -8.536506e-02 -1.721388e-01 -1.055557e-02 1.924328e-01 < Electronic dipole moment: 48 4.916671e-02 -3.609477e-02 -5.093046e-03 6.120569e-02 1.249693e-01 -9.174378e-02 -1.294524e-02 1.555694e-01 < Electronic dipole moment: 49 -1.122471e-01 -2.880399e-02 -5.288255e-03 1.160045e-01 -2.853038e-01 -7.321246e-02 -1.344141e-02 2.948542e-01 < < | from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Transition dipole moment: 0 -> 1 -2.371075e-01 -2.253536e-01 -4.334319e-02 3.299740e-01 -6.026672e-01 -5.727919e-01 -1.101674e-01 8.387105e-01 < Transition dipole moment: 0 -> 2 -4.828874e-02 -3.169802e-02 -5.113921e-02 7.714782e-02 -1.227378e-01 -8.056833e-02 -1.299829e-01 1.960902e-01 < Transition dipole moment: 0 -> 3 2.721627e-01 2.688909e-01 7.460589e-01 8.384383e-01 6.917688e-01 6.834527e-01 1.896293e+00 2.131098e+00 < Transition dipole moment: 0 -> 4 3.890871e-01 5.752886e-01 -5.648527e-01 8.952118e-01 9.889608e-01 1.462238e+00 -1.435713e+00 2.275402e+00 < Transition dipole moment: 0 -> 5 4.903614e-01 4.245854e-01 9.253117e-02 6.552016e-01 1.246375e+00 1.079189e+00 2.351908e-01 1.665357e+00 < Transition dipole moment: 0 -> 6 3.321920e-01 3.750069e-01 -2.527531e-01 5.611291e-01 8.443481e-01 9.531726e-01 -6.424344e-01 1.426248e+00 < Transition dipole moment: 0 -> 7 6.887810e-02 -3.951535e-01 -7.001816e-01 8.069355e-01 1.750707e-01 -1.004380e+00 -1.779685e+00 2.051026e+00 < Transition dipole moment: 0 -> 8 -1.615854e-01 2.208335e-02 -1.078280e+00 1.090543e+00 -4.107093e-01 5.613029e-02 -2.740714e+00 2.771885e+00 < Transition dipole moment: 0 -> 9 1.403973e+00 -5.969431e-01 -9.631095e-02 1.528646e+00 3.568544e+00 -1.517278e+00 -2.447981e-01 3.885430e+00 < Transition dipole moment: 0 -> 10 5.707607e-02 -6.053251e-03 -9.058565e-02 1.072384e-01 1.450729e-01 -1.538583e-02 -2.302458e-01 2.725729e-01 < Transition dipole moment: 0 -> 11 -1.215390e-01 1.684732e-01 -5.940653e-01 6.293397e-01 -3.089215e-01 4.282162e-01 -1.509964e+00 1.599622e+00 < Transition dipole moment: 0 -> 12 1.784741e-01 1.040110e+00 -4.086835e-03 1.055319e+00 4.536359e-01 2.643696e+00 -1.038770e-02 2.682354e+00 < Transition dipole moment: 0 -> 13 -1.159544e-01 -7.360878e-01 3.493536e-02 7.459833e-01 -2.947268e-01 -1.870949e+00 8.879686e-02 1.896101e+00 < Transition dipole moment: 0 -> 14 5.839395e-03 -2.203087e-02 7.281383e-04 2.280325e-02 1.484226e-02 -5.599690e-02 1.850743e-03 5.796008e-02 < Transition dipole moment: 0 -> 15 -4.691332e-03 -2.022269e-02 1.907470e-02 2.819238e-02 -1.192418e-02 -5.140097e-02 4.848306e-02 7.165789e-02 < Transition dipole moment: 0 -> 16 -3.126838e-03 2.588194e-02 3.145768e-03 2.625925e-02 -7.947632e-03 6.578535e-02 7.995746e-03 6.674436e-02 < Transition dipole moment: 0 -> 17 5.711916e-03 -3.891730e-02 1.923822e-02 4.378688e-02 1.451825e-02 -9.891792e-02 4.889869e-02 1.112952e-01 < Transition dipole moment: 0 -> 18 1.199478e-02 4.425001e-02 5.353468e-01 5.373064e-01 3.048770e-02 1.124723e-01 1.360716e+00 1.365697e+00 < Transition dipole moment: 0 -> 19 1.825634e-01 3.814476e-01 -6.818810e-02 4.283471e-01 4.640299e-01 9.695432e-01 -1.733169e-01 1.088750e+00 < Transition dipole moment: 0 -> 20 -4.306892e-01 3.582801e-01 3.920814e-02 5.616005e-01 -1.094703e+00 9.106573e-01 9.965716e-02 1.427446e+00 < Transition dipole moment: 0 -> 21 1.150101e-02 -9.985226e-03 -3.856874e-03 1.571157e-02 2.923265e-02 -2.537992e-02 -9.803198e-03 3.993483e-02 < Transition dipole moment: 0 -> 22 -7.581379e-03 4.043681e-03 5.521401e-03 1.021345e-02 -1.926995e-02 1.027801e-02 1.403400e-02 2.596000e-02 < Transition dipole moment: 0 -> 23 -1.115702e-02 8.629826e-03 8.752693e-05 1.410534e-02 -2.835832e-02 2.193483e-02 2.224713e-04 3.585220e-02 < Transition dipole moment: 0 -> 24 -5.007656e-03 -4.092838e-04 8.001266e-03 9.447983e-03 -1.272819e-02 -1.040296e-03 2.033719e-02 2.401438e-02 < Transition dipole moment: 0 -> 25 -2.621365e-03 1.488015e-02 -1.731713e-02 2.298202e-02 -6.662847e-03 3.782157e-02 -4.401576e-02 5.841448e-02 < Transition dipole moment: 0 -> 26 -1.127386e-03 -1.854382e-03 1.091710e-02 1.113071e-02 -2.865530e-03 -4.713370e-03 2.774849e-02 2.829145e-02 < Transition dipole moment: 0 -> 27 5.968253e-03 7.971466e-03 -4.434988e-03 1.090108e-02 1.516979e-02 2.026145e-02 -1.127262e-02 2.770777e-02 < Transition dipole moment: 0 -> 28 2.809050e-01 -2.425093e-01 -3.624038e-02 3.728696e-01 7.139894e-01 -6.163972e-01 -9.211386e-02 9.477401e-01 < Transition dipole moment: 0 -> 29 1.953785e-02 -1.270498e-02 3.565710e-02 4.259780e-02 4.966026e-02 -3.229284e-02 9.063133e-02 1.082728e-01 < Transition dipole moment: 0 -> 30 -1.401754e-03 1.682089e-02 -4.274070e-01 4.277402e-01 -3.562903e-03 4.275446e-02 -1.086360e+00 1.087207e+00 < Transition dipole moment: 0 -> 31 -1.729583e-01 -2.442495e-01 -2.894118e-02 3.006825e-01 -4.396162e-01 -6.208204e-01 -7.356117e-02 7.642589e-01 < Transition dipole moment: 0 -> 32 -5.045526e-03 3.106492e-02 8.296798e-02 8.873653e-02 -1.282445e-02 7.895918e-02 2.108836e-01 2.255458e-01 < Transition dipole moment: 0 -> 33 -1.297798e-02 -4.576221e-02 2.483969e-01 2.529103e-01 -3.298674e-02 -1.163160e-01 6.313621e-01 6.428340e-01 < Transition dipole moment: 0 -> 34 9.996846e-03 2.465913e-02 4.992451e-01 4.999537e-01 2.540945e-02 6.267728e-02 1.268955e+00 1.270756e+00 < Transition dipole moment: 0 -> 35 3.171014e-02 5.963555e-01 -8.304635e-03 5.972558e-01 8.059915e-02 1.515785e+00 -2.110828e-02 1.518073e+00 < Transition dipole moment: 0 -> 36 3.813547e-03 -1.519830e-03 -3.648201e-03 5.492030e-03 9.693072e-03 -3.863023e-03 -9.272803e-03 1.395935e-02 < Transition dipole moment: 0 -> 37 6.741703e-03 1.214486e-03 -1.530652e-03 7.019147e-03 1.713570e-02 3.086915e-03 -3.890531e-03 1.784090e-02 < Transition dipole moment: 0 -> 38 -1.335724e-03 5.245643e-03 3.600081e-03 6.500885e-03 -3.395072e-03 1.333310e-02 9.150494e-03 1.652361e-02 < Transition dipole moment: 0 -> 39 -5.550595e-03 5.129405e-03 1.094374e-01 1.096981e-01 -1.410821e-02 1.303765e-02 2.781623e-01 2.788248e-01 < Transition dipole moment: 0 -> 40 1.715960e-02 -9.191026e-02 2.764970e-03 9.353926e-02 4.361536e-02 -2.336126e-01 7.027854e-03 2.377531e-01 < Transition dipole moment: 0 -> 41 -1.130944e-01 2.057090e-03 -4.787434e-04 1.131141e-01 -2.874573e-01 5.228603e-03 -1.216845e-03 2.875074e-01 < Transition dipole moment: 0 -> 42 6.425212e-01 -1.428966e-02 -2.196573e-03 6.426838e-01 1.633126e+00 -3.632069e-02 -5.583133e-03 1.633540e+00 < Transition dipole moment: 0 -> 43 4.552042e-01 7.389876e-03 4.594167e-03 4.552874e-01 1.157014e+00 1.878320e-02 1.167721e-02 1.157225e+00 < Transition dipole moment: 0 -> 44 -1.890494e-02 2.680556e-03 1.152119e-01 1.167834e-01 -4.805158e-02 6.813295e-03 2.928396e-01 2.968340e-01 < Transition dipole moment: 0 -> 45 -6.034601e-02 1.177182e-01 -5.393748e-03 1.323946e-01 -1.533843e-01 2.992100e-01 -1.370954e-02 3.365135e-01 < Transition dipole moment: 0 -> 46 4.054016e-03 3.906134e-04 -9.642454e-04 4.185379e-03 1.030428e-02 9.928403e-04 -2.450868e-03 1.063817e-02 < Transition dipole moment: 0 -> 47 -1.186260e-02 -2.678002e-04 1.783285e-04 1.186696e-02 -3.015172e-02 -6.806804e-04 4.532660e-04 3.016281e-02 < Transition dipole moment: 0 -> 48 7.676622e-01 -3.526475e-03 2.424063e-03 7.676741e-01 1.951203e+00 -8.963408e-03 6.161356e-03 1.951233e+00 < Transition dipole moment: 0 -> 49 7.170507e-03 6.049792e-03 2.363207e-03 9.674756e-03 1.822562e-02 1.537704e-02 6.006674e-03 2.459078e-02 < < < ********** DONE: MNDO-CIS ********** < < < Energies: < | kind | [a.u.] | [eV] | < Core kinetic: 4.605663e-05 1.253275e-03 < Core repulsion: 2.207267e+01 6.006326e+02 < Electronic < (inc. core rep.): -1.225095e+01 -3.333681e+02 < Total: -1.225091e+01 -3.333668e+02 < Error: 2.198940e-07 5.983667e-06 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 5.065673e-05 3.777851e-02 -1.777569e-06 2.680639e-05 1.999153e-02 -9.406488e-07 < Atom coordinates: 1 C 2.822818e+00 -2.833772e-02 3.778910e-03 1.493771e+00 -1.499568e-02 1.999713e-03 < Atom coordinates: 2 H -6.616174e-01 1.967683e+00 1.883866e-03 -3.501128e-01 1.041253e+00 9.968990e-04 < Atom coordinates: 3 H -6.957417e-01 -9.836488e-01 -1.738614e+00 -3.681706e-01 -5.205245e-01 -9.200352e-01 < Atom coordinates: 4 H -6.993617e-01 -9.842444e-01 1.703877e+00 -3.700862e-01 -5.208397e-01 9.016529e-01 < Atom coordinates: 5 H 3.499767e+00 9.827355e-01 -1.702224e+00 1.851997e+00 5.200412e-01 -9.007783e-01 < Atom coordinates: 6 H 3.458382e+00 9.903011e-01 1.719802e+00 1.830097e+00 5.240448e-01 9.100803e-01 < Atom coordinates: 7 H 3.515081e+00 -1.965741e+00 -3.677035e-06 1.860101e+00 -1.040225e+00 -1.945803e-06 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.409688e+00 4.008515e-03 9.965586e-04 7.459748e-01 2.121215e-03 5.273561e-04 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04 < < | i-th | atom type | px[a.u.] | py[a.u.] | pz[a.u.] | | px[u] | py[u] | pz[u] | [u] = [(g/Mol)*(angst/fs)] < Atom momenta: 0 C 4.290979e-03 -1.355506e-03 -1.505490e-04 3.575402e-01 -1.129458e-01 -1.254430e-02 < Atom momenta: 1 C -4.621190e-03 6.918095e-04 -4.589674e-05 -3.850546e-01 5.764412e-02 -3.824285e-03 < Atom momenta: 2 H -1.514661e-03 2.052529e-03 -4.162049e-05 -1.262071e-01 1.710243e-01 -3.467973e-03 < Atom momenta: 3 H -9.484782e-04 -3.289458e-04 -4.714879e-04 -7.903070e-02 -2.740898e-02 -3.928611e-02 < Atom momenta: 4 H -1.157999e-03 -5.325334e-04 7.101111e-04 -9.648874e-02 -4.437264e-02 5.916908e-02 < Atom momenta: 5 H 1.299838e-03 5.527927e-04 -1.051253e-03 1.083073e-01 4.606073e-02 -8.759427e-02 < Atom momenta: 6 H 1.302163e-03 6.007450e-04 1.076825e-03 1.085010e-01 5.005629e-02 8.972504e-02 < Atom momenta: 7 H 1.349348e-03 -1.680890e-03 -2.612927e-05 1.124327e-01 -1.400580e-01 -2.177187e-03 < < Time in [fs]: 0.150000 < ========== DONE: MD step 3 < < ========== START: MD step 4 < ********** START: MNDO-SCF ********** < | RMS density | DIIS error | DIIS on/off | damping on/off | < < < < MNDO-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.315515e+00 -3.579728e+01 < Energy of MO: 1 occ -9.011272e-01 -2.452111e+01 < Energy of MO: 2 occ -5.664476e-01 -1.541395e+01 < Energy of MO: 3 occ -5.600549e-01 -1.523999e+01 < Energy of MO: 4 occ -4.863214e-01 -1.323358e+01 < Energy of MO: 5 occ -4.691908e-01 -1.276743e+01 < Energy of MO: 6 occ -4.631158e-01 -1.260212e+01 < Energy of MO: 7 unocc 1.376045e-01 3.744438e+00 < Energy of MO: 8 unocc 1.424707e-01 3.876857e+00 < Energy of MO: 9 unocc 1.581559e-01 4.303677e+00 < Energy of MO: 10 unocc 1.722278e-01 4.686594e+00 < Energy of MO: 11 unocc 1.779755e-01 4.842998e+00 < Energy of MO: 12 unocc 2.128820e-01 5.792860e+00 < Energy of MO: 13 unocc 2.198193e-01 5.981635e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.255206e+01 -3.415617e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.207178e+01 6.006086e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -1.979066e-02 -3.177846e-02 -1.216642e-02 3.936449e-02 -5.030285e-02 -8.077281e-02 -3.092396e-02 1.000546e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 7.841370e-03 -2.055321e-02 1.945326e-03 2.208407e-02 1.993078e-02 -5.224107e-02 4.944527e-03 5.613211e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -2.763203e-02 -1.122525e-02 -1.411175e-02 3.299510e-02 -7.023363e-02 -2.853174e-02 -3.586849e-02 8.386520e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 1.051205e-02 < Mulliken charge(SCF): 0 1 C 4.000000e+00 1.158551e-02 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.400873e-04 < Mulliken charge(SCF): 0 3 H 1.000000e+00 -7.287295e-03 < Mulliken charge(SCF): 0 4 H 1.000000e+00 -5.760019e-03 < Mulliken charge(SCF): 0 5 H 1.000000e+00 -5.526350e-03 < Mulliken charge(SCF): 0 6 H 1.000000e+00 -5.926087e-03 < Mulliken charge(SCF): 0 7 H 1.000000e+00 1.462105e-03 < < | [a.u.] | [Kcal/mol] | < Heats of formation: -2.739430e-02 -1.719018e+01 < < ********** DONE: MNDO-SCF ********** < < < ********** START: MNDO-CIS ********** < ----------- START: Calculation of the CIS matrix ----------- < ----------- DONE: Calculation of the CIS matrix ----------- < < ====== START: Direct-CIS ===== < < ====== DONE: Direct-CIS ===== < < < | i-th | e[a.u.] | e[eV] | dominant eigenvector coefficients (occ. -> vir.) | < Excitation energies: 1 3.010710e-01 8.192625e+00 6.654249e-01 (6 -> 7) < Excitation energies: 2 3.325904e-01 9.050319e+00 5.828459e-01 (5 -> 7) < Excitation energies: 3 3.369133e-01 9.167951e+00 3.889665e-01 (6 -> 10) < Excitation energies: 4 3.393148e-01 9.233299e+00 5.015958e-01 (6 -> 8) < Excitation energies: 5 3.395537e-01 9.239801e+00 3.811474e-01 (6 -> 9) < Excitation energies: 6 3.411991e-01 9.284575e+00 -5.509275e-01 (6 -> 10) < Excitation energies: 7 3.418496e-01 9.302275e+00 5.517316e-01 (5 -> 9) < Excitation energies: 8 3.422905e-01 9.314272e+00 5.915704e-01 (5 -> 7) < Excitation energies: 9 3.479528e-01 9.468353e+00 5.734597e-01 (4 -> 9) < Excitation energies: 10 3.515388e-01 9.565934e+00 -6.614796e-01 (5 -> 11) < Excitation energies: 11 3.552888e-01 9.667977e+00 7.317426e-01 (4 -> 7) < Excitation energies: 12 3.586201e-01 9.758627e+00 -4.530962e-01 (5 -> 9) < Excitation energies: 13 3.590621e-01 9.770655e+00 5.143855e-01 (6 -> 11) < Excitation energies: 14 3.736894e-01 1.016869e+01 8.959990e-01 (4 -> 10) < Excitation energies: 15 3.739963e-01 1.017704e+01 7.632620e-01 (4 -> 11) < Excitation energies: 16 3.933526e-01 1.070376e+01 6.733482e-01 (6 -> 12) < Excitation energies: 17 3.946862e-01 1.074004e+01 6.324900e-01 (5 -> 12) < Excitation energies: 18 4.019588e-01 1.093794e+01 8.510198e-01 (6 -> 13) < Excitation energies: 19 4.068242e-01 1.107034e+01 8.012488e-01 (5 -> 13) < Excitation energies: 20 4.128748e-01 1.123499e+01 -7.989486e-01 (4 -> 13) < Excitation energies: 21 4.332449e-01 1.178929e+01 8.820499e-01 (4 -> 12) < Excitation energies: 22 4.489818e-01 1.221751e+01 6.682014e-01 (3 -> 9) < Excitation energies: 23 4.536342e-01 1.234411e+01 6.164759e-01 (2 -> 9) < Excitation energies: 24 4.593049e-01 1.249842e+01 8.473817e-01 (3 -> 7) < Excitation energies: 25 4.625092e-01 1.258562e+01 7.267439e-01 (3 -> 8) < Excitation energies: 26 4.650840e-01 1.265568e+01 7.654068e-01 (2 -> 7) < Excitation energies: 27 4.720175e-01 1.284435e+01 8.042109e-01 (2 -> 8) < Excitation energies: 28 4.817098e-01 1.310810e+01 9.093067e-01 (3 -> 10) < Excitation energies: 29 4.851622e-01 1.320204e+01 7.020913e-01 (3 -> 11) < Excitation energies: 30 4.907554e-01 1.335424e+01 7.015283e-01 (2 -> 10) < Excitation energies: 31 4.942875e-01 1.345035e+01 9.211574e-01 (2 -> 11) < Excitation energies: 32 5.277062e-01 1.435973e+01 8.142244e-01 (3 -> 13) < Excitation energies: 33 5.343456e-01 1.454040e+01 7.141593e-01 (2 -> 13) < Excitation energies: 34 5.357506e-01 1.457863e+01 8.323921e-01 (3 -> 12) < Excitation energies: 35 5.417311e-01 1.474137e+01 8.995424e-01 (2 -> 12) < Excitation energies: 36 7.736404e-01 2.105199e+01 9.867500e-01 (1 -> 7) < Excitation energies: 37 7.772104e-01 2.114914e+01 9.812240e-01 (1 -> 8) < Excitation energies: 38 7.958564e-01 2.165653e+01 9.737862e-01 (1 -> 9) < Excitation energies: 39 8.067753e-01 2.195365e+01 9.853436e-01 (1 -> 10) < Excitation energies: 40 8.109723e-01 2.206786e+01 9.827523e-01 (1 -> 11) < Excitation energies: 41 8.523165e-01 2.319290e+01 9.444367e-01 (1 -> 13) < Excitation energies: 42 8.578107e-01 2.334240e+01 9.498008e-01 (1 -> 12) < Excitation energies: 43 1.156800e+00 3.147839e+01 8.523071e-01 (0 -> 9) < Excitation energies: 44 1.182073e+00 3.216610e+01 9.879911e-01 (0 -> 7) < Excitation energies: 45 1.187202e+00 3.230567e+01 9.455513e-01 (0 -> 8) < Excitation energies: 46 1.208934e+00 3.289704e+01 9.933240e-01 (0 -> 10) < Excitation energies: 47 1.214303e+00 3.304313e+01 9.924044e-01 (0 -> 11) < Excitation energies: 48 1.251769e+00 3.406264e+01 8.964419e-01 (0 -> 13) < Excitation energies: 49 1.264332e+00 3.440451e+01 9.869952e-01 (0 -> 12) < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total dipole moment: 0 -1.979066e-02 -3.177846e-02 -1.216642e-02 3.936449e-02 -5.030285e-02 -8.077281e-02 -3.092396e-02 1.000546e-01 < Total dipole moment: 1 -5.862152e-03 -2.757104e-02 -7.654681e-03 2.920824e-02 -1.490011e-02 -7.007861e-02 -1.945626e-02 7.423995e-02 < Total dipole moment: 2 3.459692e-03 -2.389844e-02 -5.269467e-03 2.471583e-02 8.793661e-03 -6.074379e-02 -1.339365e-02 6.282139e-02 < Total dipole moment: 3 3.646042e-02 -1.852987e-02 2.108973e-03 4.095322e-02 9.267317e-02 -4.709823e-02 5.360477e-03 1.040927e-01 < Total dipole moment: 4 3.769666e-02 -2.078734e-02 4.991730e-04 4.305114e-02 9.581536e-02 -5.283615e-02 1.268771e-03 1.094251e-01 < Total dipole moment: 5 1.363634e-02 -2.221402e-02 -2.497777e-03 2.618495e-02 3.466013e-02 -5.646242e-02 -6.348718e-03 6.655551e-02 < Total dipole moment: 6 2.669818e-02 -1.903779e-02 -1.511589e-03 3.282553e-02 6.786001e-02 -4.838925e-02 -3.842076e-03 8.343418e-02 < Total dipole moment: 7 -8.078554e-03 -2.934024e-02 -7.645731e-03 3.137786e-02 -2.053364e-02 -7.457547e-02 -1.943351e-02 7.975458e-02 < Total dipole moment: 8 -3.660181e-02 -2.818682e-02 -1.254491e-02 4.787028e-02 -9.303254e-02 -7.164376e-02 -3.188598e-02 1.216741e-01 < Total dipole moment: 9 3.630141e-03 -3.379294e-02 -1.427652e-02 3.686407e-02 9.226900e-03 -8.589310e-02 -3.628729e-02 9.369913e-02 < Total dipole moment: 10 -4.573794e-02 -3.410980e-02 -8.685010e-03 5.771367e-02 -1.162543e-01 -8.669848e-02 -2.207510e-02 1.466935e-01 < Total dipole moment: 11 -1.775793e-02 -2.997098e-02 -1.310567e-02 3.722046e-02 -4.513616e-02 -7.617866e-02 -3.331130e-02 9.460499e-02 < Total dipole moment: 12 -3.449123e-03 -2.891576e-02 -6.903560e-03 2.992786e-02 -8.766798e-03 -7.349655e-02 -1.754710e-02 7.606905e-02 < Total dipole moment: 13 1.029554e-02 -2.680415e-02 -3.983562e-03 2.898843e-02 2.616866e-02 -6.812936e-02 -1.012521e-02 7.368126e-02 < Total dipole moment: 14 2.075897e-02 -2.666434e-02 -2.034826e-02 3.944583e-02 5.276405e-02 -6.777400e-02 -5.172012e-02 1.002613e-01 < Total dipole moment: 15 -1.952765e-02 -4.396468e-02 -8.489011e-03 4.884962e-02 -4.963433e-02 -1.117471e-01 -2.157692e-02 1.241634e-01 < Total dipole moment: 16 -1.873665e-02 -1.602201e-02 8.089533e-03 2.594624e-02 -4.762383e-02 -4.072389e-02 2.056155e-02 6.594878e-02 < Total dipole moment: 17 -4.622567e-02 -1.646663e-02 -6.934099e-03 4.955850e-02 -1.174940e-01 -4.185402e-02 -1.762472e-02 1.259652e-01 < Total dipole moment: 18 1.233160e-01 1.052924e-03 1.499870e-02 1.242293e-01 3.134382e-01 2.676266e-03 3.812289e-02 3.157594e-01 < Total dipole moment: 19 3.072294e-02 -1.460414e-02 -3.359451e-03 3.418283e-02 7.808994e-02 -3.712003e-02 -8.538875e-03 8.688410e-02 < Total dipole moment: 20 3.614953e-02 -2.361665e-02 -1.134890e-02 4.464675e-02 9.188295e-02 -6.002755e-02 -2.884603e-02 1.134807e-01 < Total dipole moment: 21 -9.651867e-02 -1.530723e-02 -9.036596e-03 9.814186e-02 -2.453260e-01 -3.890711e-02 -2.296874e-02 2.494518e-01 < Total dipole moment: 22 -7.054774e-02 -4.910810e-02 -6.033686e-03 8.616841e-02 -1.793145e-01 -1.248204e-01 -1.533610e-02 2.190183e-01 < Total dipole moment: 23 -6.236869e-03 -2.320539e-02 -2.122218e-02 3.205885e-02 -1.585254e-02 -5.898224e-02 -5.394141e-02 8.148548e-02 < Total dipole moment: 24 -1.323387e-01 -5.941051e-02 -2.482682e-02 1.471717e-01 -3.363714e-01 -1.510065e-01 -6.310350e-02 3.740732e-01 < Total dipole moment: 25 -7.604935e-02 -5.839202e-02 -1.697154e-02 9.737127e-02 -1.932982e-01 -1.484178e-01 -4.313737e-02 2.474931e-01 < Total dipole moment: 26 -7.257824e-02 -3.985523e-02 -3.262618e-02 8.899724e-02 -1.844755e-01 -1.013019e-01 -8.292750e-02 2.262085e-01 < Total dipole moment: 27 -1.258672e-02 -3.232305e-02 -2.578118e-02 4.321891e-02 -3.199225e-02 -8.215702e-02 -6.552924e-02 1.098515e-01 < Total dipole moment: 28 -5.889828e-02 -5.104615e-02 -1.771969e-02 7.992937e-02 -1.497045e-01 -1.297464e-01 -4.503897e-02 2.031602e-01 < Total dipole moment: 29 -5.003752e-02 -5.007569e-02 -1.861670e-02 7.319774e-02 -1.271827e-01 -1.272797e-01 -4.731894e-02 1.860501e-01 < Total dipole moment: 30 -3.019117e-02 -4.263665e-02 -1.986805e-02 5.589392e-02 -7.673831e-02 -1.083716e-01 -5.049955e-02 1.420682e-01 < Total dipole moment: 31 -2.390037e-02 -4.146020e-02 -2.071534e-02 5.214692e-02 -6.074870e-02 -1.053813e-01 -5.265314e-02 1.325443e-01 < Total dipole moment: 32 -3.989862e-02 -4.267973e-02 -3.160528e-03 5.851023e-02 -1.014122e-01 -1.084811e-01 -8.033262e-03 1.487182e-01 < Total dipole moment: 33 -1.356872e-02 -1.489262e-02 -1.603383e-02 2.574847e-02 -3.448824e-02 -3.785326e-02 -4.075394e-02 6.544610e-02 < Total dipole moment: 34 -1.318790e-01 -3.487962e-02 -7.519173e-03 1.366206e-01 -3.352030e-01 -8.865516e-02 -1.911183e-02 3.472550e-01 < Total dipole moment: 35 -7.878346e-02 -4.831839e-03 -1.976526e-02 8.136858e-02 -2.002476e-01 -1.228131e-02 -5.023828e-02 2.068183e-01 < Total dipole moment: 36 -7.199035e-02 -5.773334e-02 -3.650414e-02 9.923861e-02 -1.829812e-01 -1.467435e-01 -9.278430e-02 2.522394e-01 < Total dipole moment: 37 1.068563e-02 -5.787338e-02 -2.167706e-02 6.271687e-02 2.716018e-02 -1.470995e-01 -5.509761e-02 1.594104e-01 < Total dipole moment: 38 1.993217e-02 -4.696342e-02 -1.502158e-02 5.318367e-02 5.066254e-02 -1.193691e-01 -3.818106e-02 1.351794e-01 < Total dipole moment: 39 5.885768e-02 -3.493244e-02 -2.299839e-02 7.220407e-02 1.496013e-01 -8.878943e-02 -5.845609e-02 1.835245e-01 < Total dipole moment: 40 -5.465658e-03 -6.488463e-02 -1.130891e-02 6.608918e-02 -1.389232e-02 -1.649203e-01 -2.874438e-02 1.679820e-01 < Total dipole moment: 41 7.793492e-02 -3.103759e-02 -1.157518e-02 8.468275e-02 1.980909e-01 -7.888969e-02 -2.942117e-02 2.152421e-01 < Total dipole moment: 42 -7.214782e-02 -2.713728e-02 -1.232360e-02 7.806159e-02 -1.833815e-01 -6.897611e-02 -3.132347e-02 1.984128e-01 < Total dipole moment: 43 -2.633547e-02 -5.888711e-02 -2.218945e-02 6.821746e-02 -6.693811e-02 -1.496761e-01 -5.639998e-02 1.733915e-01 < Total dipole moment: 44 -1.281810e-01 -7.152960e-02 -4.371872e-02 1.531606e-01 -3.258036e-01 -1.818102e-01 -1.111219e-01 3.892955e-01 < Total dipole moment: 45 -4.384981e-02 -7.062702e-02 -2.830603e-02 8.781920e-02 -1.114551e-01 -1.795160e-01 -7.194676e-02 2.232142e-01 < Total dipole moment: 46 4.636871e-03 -4.831849e-02 -3.013841e-02 5.713581e-02 1.178575e-02 -1.228134e-01 -7.660422e-02 1.452248e-01 < Total dipole moment: 47 -6.109137e-02 -7.884176e-02 -1.824222e-02 1.013951e-01 -1.552788e-01 -2.003958e-01 -4.636711e-02 2.577206e-01 < Total dipole moment: 48 2.142846e-02 -4.726004e-02 -1.917830e-02 5.532176e-02 5.446572e-02 -1.201231e-01 -4.874639e-02 1.406139e-01 < Total dipole moment: 49 -1.395249e-01 -4.001911e-02 -1.937898e-02 1.464386e-01 -3.546369e-01 -1.017184e-01 -4.925646e-02 3.722099e-01 < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic dipole moment: 0 7.841370e-03 -2.055321e-02 1.945326e-03 2.208407e-02 1.993078e-02 -5.224107e-02 4.944527e-03 5.613211e-02 < Electronic dipole moment: 1 2.176988e-02 -1.634579e-02 6.457066e-03 2.797867e-02 5.533352e-02 -4.154687e-02 1.641223e-02 7.111471e-02 < Electronic dipole moment: 2 3.109172e-02 -1.267319e-02 8.842280e-03 3.472018e-02 7.902729e-02 -3.221205e-02 2.247484e-02 8.824991e-02 < Electronic dipole moment: 3 6.409245e-02 -7.304618e-03 1.622072e-02 6.651550e-02 1.629068e-01 -1.856649e-02 4.122897e-02 1.690656e-01 < Electronic dipole moment: 4 6.532869e-02 -9.562087e-03 1.461092e-02 6.762211e-02 1.660490e-01 -2.430441e-02 3.713726e-02 1.718783e-01 < Electronic dipole moment: 5 4.126837e-02 -1.098877e-02 1.161397e-02 4.425738e-02 1.048938e-01 -2.793068e-02 2.951977e-02 1.124911e-01 < Electronic dipole moment: 6 5.433021e-02 -7.812543e-03 1.260016e-02 5.631671e-02 1.380936e-01 -1.985751e-02 3.202641e-02 1.431428e-01 < Electronic dipole moment: 7 1.955348e-02 -1.811499e-02 6.466015e-03 2.742810e-02 4.969999e-02 -4.604373e-02 1.643497e-02 6.971530e-02 < Electronic dipole moment: 8 -8.969780e-03 -1.696157e-02 1.566840e-03 1.925115e-02 -2.279891e-02 -4.311202e-02 3.982510e-03 4.893155e-02 < Electronic dipole moment: 9 3.126217e-02 -2.256769e-02 -1.647696e-04 3.855712e-02 7.946053e-02 -5.736136e-02 -4.188026e-04 9.800243e-02 < Electronic dipole moment: 10 -1.810591e-02 -2.288455e-02 5.426737e-03 2.968124e-02 -4.602065e-02 -5.816674e-02 1.379339e-02 7.544221e-02 < Electronic dipole moment: 11 9.874101e-03 -1.874574e-02 1.006076e-03 2.121114e-02 2.509747e-02 -4.764692e-02 2.557190e-03 5.391336e-02 < Electronic dipole moment: 12 2.418291e-02 -1.769051e-02 7.208187e-03 3.081761e-02 6.146683e-02 -4.496480e-02 1.832139e-02 7.833057e-02 < Electronic dipole moment: 13 3.792757e-02 -1.557890e-02 1.012818e-02 4.223485e-02 9.640229e-02 -3.959762e-02 2.574328e-02 1.073503e-01 < Electronic dipole moment: 14 4.839100e-02 -1.543909e-02 -6.236510e-03 5.117566e-02 1.229977e-01 -3.924226e-02 -1.585163e-02 1.300756e-01 < Electronic dipole moment: 15 8.104385e-03 -3.273943e-02 5.622735e-03 3.419308e-02 2.059930e-02 -8.321535e-02 1.429157e-02 8.691015e-02 < Electronic dipole moment: 16 8.895378e-03 -4.796758e-03 2.220128e-02 2.439331e-02 2.260980e-02 -1.219214e-02 5.643003e-02 6.200161e-02 < Electronic dipole moment: 17 -1.859364e-02 -5.241385e-03 7.177648e-03 2.060860e-02 -4.726033e-02 -1.332227e-02 1.824377e-02 5.238184e-02 < Electronic dipole moment: 18 1.509481e-01 1.227817e-02 2.911044e-02 1.542190e-01 3.836718e-01 3.120801e-02 7.399138e-02 3.919856e-01 < Electronic dipole moment: 19 5.835497e-02 -3.378892e-03 1.075230e-02 5.943342e-02 1.483236e-01 -8.588288e-03 2.732961e-02 1.510647e-01 < Electronic dipole moment: 20 6.378156e-02 -1.239140e-02 2.762848e-03 6.503282e-02 1.621166e-01 -3.149581e-02 7.022461e-03 1.652970e-01 < Electronic dipole moment: 21 -6.888664e-02 -4.081984e-03 5.075151e-03 6.919385e-02 -1.750924e-01 -1.037537e-02 1.289975e-02 1.758733e-01 < Electronic dipole moment: 22 -4.291571e-02 -3.788285e-02 8.078061e-03 5.781110e-02 -1.090809e-01 -9.628861e-02 2.053239e-02 1.469412e-01 < Electronic dipole moment: 23 2.139516e-02 -1.198015e-02 -7.110432e-03 2.553106e-02 5.438109e-02 -3.045050e-02 -1.807292e-02 6.489350e-02 < Electronic dipole moment: 24 -1.047066e-01 -4.818526e-02 -1.071508e-02 1.157589e-01 -2.661378e-01 -1.224747e-01 -2.723501e-02 2.942297e-01 < Electronic dipole moment: 25 -4.841732e-02 -4.716678e-02 -2.859797e-03 6.765441e-02 -1.230646e-01 -1.198860e-01 -7.268881e-03 1.719604e-01 < Electronic dipole moment: 26 -4.494621e-02 -2.862998e-02 -1.851444e-02 5.641473e-02 -1.142419e-01 -7.277016e-02 -4.705901e-02 1.433920e-01 < Electronic dipole moment: 27 1.504531e-02 -2.109780e-02 -1.166944e-02 2.841926e-02 3.824138e-02 -5.362528e-02 -2.966075e-02 7.223458e-02 < Electronic dipole moment: 28 -3.126625e-02 -3.982091e-02 -3.607944e-03 5.075727e-02 -7.947089e-02 -1.012147e-01 -9.170481e-03 1.290121e-01 < Electronic dipole moment: 29 -2.240549e-02 -3.885044e-02 -4.504953e-03 4.507391e-02 -5.694909e-02 -9.874798e-02 -1.145045e-02 1.145665e-01 < Electronic dipole moment: 30 -2.559138e-03 -3.141141e-02 -5.756300e-03 3.203686e-02 -6.504681e-03 -7.983984e-02 -1.463106e-02 8.142960e-02 < Electronic dipole moment: 31 3.731656e-03 -3.023495e-02 -6.603590e-03 3.117186e-02 9.484925e-03 -7.684959e-02 -1.678465e-02 7.923098e-02 < Electronic dipole moment: 32 -1.226659e-02 -3.145448e-02 1.095122e-02 3.549341e-02 -3.117856e-02 -7.994932e-02 2.783523e-02 9.021528e-02 < Electronic dipole moment: 33 1.406331e-02 -3.667367e-03 -1.922085e-03 1.466018e-02 3.574538e-02 -9.321519e-03 -4.885455e-03 3.726246e-02 < Electronic dipole moment: 34 -1.042469e-01 -2.365437e-02 6.592574e-03 1.071000e-01 -2.649693e-01 -6.012342e-02 1.675665e-02 2.722212e-01 < Electronic dipole moment: 35 -5.115143e-02 6.393409e-03 -5.653511e-03 5.185853e-02 -1.300140e-01 1.625043e-02 -1.436979e-02 1.318113e-01 < Electronic dipole moment: 36 -4.435832e-02 -4.650809e-02 -2.239240e-02 6.805940e-02 -1.127476e-01 -1.182118e-01 -5.691581e-02 1.729898e-01 < Electronic dipole moment: 37 3.831766e-02 -4.664814e-02 -7.565315e-03 6.084017e-02 9.739381e-02 -1.185678e-01 -1.922912e-02 1.546403e-01 < Electronic dipole moment: 38 4.756420e-02 -3.573818e-02 -9.098332e-04 5.950125e-02 1.208962e-01 -9.083740e-02 -2.312566e-03 1.512371e-01 < Electronic dipole moment: 39 8.648971e-02 -2.370719e-02 -8.886644e-03 9.011922e-02 2.198350e-01 -6.025769e-02 -2.258760e-02 2.290603e-01 < Electronic dipole moment: 40 2.216637e-02 -5.365938e-02 2.802840e-03 5.812515e-02 5.634131e-02 -1.363886e-01 7.124109e-03 1.477394e-01 < Electronic dipole moment: 41 1.055670e-01 -1.981234e-02 2.536570e-03 1.074400e-01 2.683245e-01 -5.035795e-02 6.447320e-03 2.730852e-01 < Electronic dipole moment: 42 -4.451579e-02 -1.591204e-02 1.788146e-03 4.730799e-02 -1.131479e-01 -4.044437e-02 4.545015e-03 1.202449e-01 < Electronic dipole moment: 43 1.296559e-03 -4.766187e-02 -8.077708e-03 4.835891e-02 3.295524e-03 -1.211444e-01 -2.053149e-02 1.229161e-01 < Electronic dipole moment: 44 -1.005489e-01 -6.030435e-02 -2.960697e-02 1.209268e-01 -2.555700e-01 -1.532784e-01 -7.525343e-02 3.073652e-01 < Electronic dipole moment: 45 -1.621778e-02 -5.940177e-02 -1.419428e-02 6.319070e-02 -4.122150e-02 -1.509843e-01 -3.607827e-02 1.606148e-01 < Electronic dipole moment: 46 3.226890e-02 -3.709324e-02 -1.602666e-02 5.171116e-02 8.201938e-02 -9.428163e-02 -4.073573e-02 1.314367e-01 < Electronic dipole moment: 47 -3.345934e-02 -6.761651e-02 -4.130473e-03 7.555515e-02 -8.504517e-02 -1.718641e-01 -1.049862e-02 1.920421e-01 < Electronic dipole moment: 48 4.906049e-02 -3.603479e-02 -5.066553e-03 6.108279e-02 1.246993e-01 -9.159132e-02 -1.287790e-02 1.552570e-01 < Electronic dipole moment: 49 -1.118928e-01 -2.879386e-02 -5.267233e-03 1.156583e-01 -2.844033e-01 -7.318670e-02 -1.338797e-02 2.939741e-01 < < | from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Transition dipole moment: 0 -> 1 -2.379397e-01 -2.251065e-01 -4.327979e-02 3.303958e-01 -6.047825e-01 -5.721638e-01 -1.100063e-01 8.397825e-01 < Transition dipole moment: 0 -> 2 -4.792573e-02 -3.164590e-02 -5.018203e-02 7.626647e-02 -1.218151e-01 -8.043586e-02 -1.275500e-01 1.938501e-01 < Transition dipole moment: 0 -> 3 2.703727e-01 2.688357e-01 7.474258e-01 8.390586e-01 6.872190e-01 6.833123e-01 1.899767e+00 2.132675e+00 < Transition dipole moment: 0 -> 4 3.813571e-01 5.723360e-01 -5.656245e-01 8.904678e-01 9.693133e-01 1.454733e+00 -1.437674e+00 2.263344e+00 < Transition dipole moment: 0 -> 5 4.919363e-01 4.336684e-01 8.665527e-02 6.614974e-01 1.250378e+00 1.102275e+00 2.202558e-01 1.681359e+00 < Transition dipole moment: 0 -> 6 3.295167e-01 3.769977e-01 -2.534836e-01 5.612151e-01 8.375481e-01 9.582327e-01 -6.442912e-01 1.426467e+00 < Transition dipole moment: 0 -> 7 7.065810e-02 -3.926028e-01 -7.143600e-01 8.181930e-01 1.795950e-01 -9.978971e-01 -1.815722e+00 2.079640e+00 < Transition dipole moment: 0 -> 8 -1.642330e-01 2.465359e-02 -1.067622e+00 1.080462e+00 -4.174388e-01 6.266318e-02 -2.713625e+00 2.746260e+00 < Transition dipole moment: 0 -> 9 1.405898e+00 -5.952652e-01 -9.606840e-02 1.529745e+00 3.573437e+00 -1.513013e+00 -2.441816e-01 3.888224e+00 < Transition dipole moment: 0 -> 10 5.740259e-02 -6.685162e-03 -9.046582e-02 1.073490e-01 1.459029e-01 -1.699199e-02 -2.299412e-01 2.728541e-01 < Transition dipole moment: 0 -> 11 -1.216003e-01 1.690182e-01 -5.952735e-01 6.306380e-01 -3.090771e-01 4.296016e-01 -1.513035e+00 1.602922e+00 < Transition dipole moment: 0 -> 12 1.776387e-01 1.030082e+00 -3.239112e-03 1.045291e+00 4.515127e-01 2.618207e+00 -8.233004e-03 2.656866e+00 < Transition dipole moment: 0 -> 13 -1.187025e-01 -7.494347e-01 3.491151e-02 7.595798e-01 -3.017117e-01 -1.904873e+00 8.873622e-02 1.930660e+00 < Transition dipole moment: 0 -> 14 5.828535e-03 -2.208218e-02 7.262602e-04 2.284999e-02 1.481466e-02 -5.612731e-02 1.845970e-03 5.807888e-02 < Transition dipole moment: 0 -> 15 -4.673116e-03 -2.014608e-02 1.910161e-02 2.815269e-02 -1.187788e-02 -5.120624e-02 4.855147e-02 7.155702e-02 < Transition dipole moment: 0 -> 16 -3.113440e-03 2.582401e-02 3.162352e-03 2.620255e-02 -7.913576e-03 6.563810e-02 8.037898e-03 6.660024e-02 < Transition dipole moment: 0 -> 17 5.708331e-03 -3.883192e-02 1.921189e-02 4.369897e-02 1.450913e-02 -9.870092e-02 4.883177e-02 1.110717e-01 < Transition dipole moment: 0 -> 18 1.185278e-02 4.419729e-02 5.351939e-01 5.371465e-01 3.012677e-02 1.123383e-01 1.360327e+00 1.365290e+00 < Transition dipole moment: 0 -> 19 1.819073e-01 3.818245e-01 -6.795164e-02 4.283663e-01 4.623624e-01 9.705013e-01 -1.727159e-01 1.088799e+00 < Transition dipole moment: 0 -> 20 -4.311008e-01 3.574532e-01 3.922802e-02 5.613907e-01 -1.095749e+00 9.085556e-01 9.970770e-02 1.426913e+00 < Transition dipole moment: 0 -> 21 1.146698e-02 -9.949932e-03 -3.852274e-03 1.566310e-02 2.914616e-02 -2.529021e-02 -9.791505e-03 3.981164e-02 < Transition dipole moment: 0 -> 22 -7.575889e-03 4.037416e-03 5.487741e-03 1.018873e-02 -1.925599e-02 1.026209e-02 1.394845e-02 2.589716e-02 < Transition dipole moment: 0 -> 23 -1.114946e-02 8.608762e-03 8.139171e-05 1.408644e-02 -2.833910e-02 2.188130e-02 2.068771e-04 3.580417e-02 < Transition dipole moment: 0 -> 24 -5.004947e-03 -4.260682e-04 7.985970e-03 9.434338e-03 -1.272131e-02 -1.082958e-03 2.029831e-02 2.397970e-02 < Transition dipole moment: 0 -> 25 -2.613846e-03 1.487175e-02 -1.730440e-02 2.296614e-02 -6.643736e-03 3.780022e-02 -4.398342e-02 5.837411e-02 < Transition dipole moment: 0 -> 26 -1.127536e-03 -1.865173e-03 1.088599e-02 1.110203e-02 -2.865912e-03 -4.740798e-03 2.766944e-02 2.821855e-02 < Transition dipole moment: 0 -> 27 5.965073e-03 7.940591e-03 -4.427535e-03 1.087374e-02 1.516171e-02 2.018297e-02 -1.125367e-02 2.763829e-02 < Transition dipole moment: 0 -> 28 2.809672e-01 -2.424956e-01 -3.619274e-02 3.729030e-01 7.141477e-01 -6.163625e-01 -9.199279e-02 9.478250e-01 < Transition dipole moment: 0 -> 29 1.956630e-02 -1.271252e-02 3.555691e-02 4.252930e-02 4.973257e-02 -3.231200e-02 9.037666e-02 1.080987e-01 < Transition dipole moment: 0 -> 30 -1.395701e-03 1.679301e-02 -4.274290e-01 4.277611e-01 -3.547519e-03 4.268357e-02 -1.086416e+00 1.087260e+00 < Transition dipole moment: 0 -> 31 -1.729437e-01 -2.444435e-01 -2.890147e-02 3.008279e-01 -4.395790e-01 -6.213135e-01 -7.346022e-02 7.646284e-01 < Transition dipole moment: 0 -> 32 -5.043981e-03 3.105344e-02 8.286428e-02 8.863547e-02 -1.282052e-02 7.892998e-02 2.106200e-01 2.252889e-01 < Transition dipole moment: 0 -> 33 -1.299258e-02 -4.573886e-02 2.470157e-01 2.515505e-01 -3.302384e-02 -1.162566e-01 6.278515e-01 6.393776e-01 < Transition dipole moment: 0 -> 34 9.946985e-03 2.442636e-02 4.999983e-01 5.006934e-01 2.528272e-02 6.208562e-02 1.270869e+00 1.272636e+00 < Transition dipole moment: 0 -> 35 3.168590e-02 5.963650e-01 -8.244434e-03 5.972631e-01 8.053754e-02 1.515809e+00 -2.095527e-02 1.518092e+00 < Transition dipole moment: 0 -> 36 3.806933e-03 -1.518522e-03 -3.637472e-03 5.479950e-03 9.676260e-03 -3.859700e-03 -9.245534e-03 1.392865e-02 < Transition dipole moment: 0 -> 37 6.729385e-03 1.215715e-03 -1.530164e-03 7.007423e-03 1.710439e-02 3.090041e-03 -3.889289e-03 1.781110e-02 < Transition dipole moment: 0 -> 38 -1.333550e-03 5.248035e-03 3.599962e-03 6.502304e-03 -3.389546e-03 1.333918e-02 9.150193e-03 1.652721e-02 < Transition dipole moment: 0 -> 39 -5.540945e-03 5.121564e-03 1.093910e-01 1.096509e-01 -1.408368e-02 1.301772e-02 2.780443e-01 2.787050e-01 < Transition dipole moment: 0 -> 40 1.710294e-02 -9.187594e-02 2.759070e-03 9.349498e-02 4.347134e-02 -2.335254e-01 7.012859e-03 2.376406e-01 < Transition dipole moment: 0 -> 41 -1.128584e-01 2.045521e-03 -4.813843e-04 1.128779e-01 -2.868574e-01 5.199197e-03 -1.223557e-03 2.869071e-01 < Transition dipole moment: 0 -> 42 6.425186e-01 -1.427095e-02 -2.193906e-03 6.426808e-01 1.633120e+00 -3.627315e-02 -5.576355e-03 1.633532e+00 < Transition dipole moment: 0 -> 43 4.551295e-01 7.398945e-03 4.596752e-03 4.552128e-01 1.156824e+00 1.880624e-02 1.168378e-02 1.157036e+00 < Transition dipole moment: 0 -> 44 -1.889446e-02 2.670130e-03 1.152076e-01 1.167772e-01 -4.802495e-02 6.786794e-03 2.928285e-01 2.968181e-01 < Transition dipole moment: 0 -> 45 -6.028830e-02 1.177124e-01 -5.385140e-03 1.323627e-01 -1.532376e-01 2.991950e-01 -1.368766e-02 3.364324e-01 < Transition dipole moment: 0 -> 46 4.040967e-03 3.881576e-04 -9.691928e-04 4.173657e-03 1.027112e-02 9.865984e-04 -2.463443e-03 1.060838e-02 < Transition dipole moment: 0 -> 47 -1.181314e-02 -2.703026e-04 1.788946e-04 1.181758e-02 -3.002600e-02 -6.870408e-04 4.547048e-04 3.003730e-02 < Transition dipole moment: 0 -> 48 7.676519e-01 -3.525617e-03 2.425129e-03 7.676639e-01 1.951177e+00 -8.961227e-03 6.164065e-03 1.951207e+00 < Transition dipole moment: 0 -> 49 7.133059e-03 6.041911e-03 2.359589e-03 9.641207e-03 1.813043e-02 1.535701e-02 5.997479e-03 2.450551e-02 < < < ********** DONE: MNDO-CIS ********** < < < Energies: < | kind | [a.u.] | [eV] | < Core kinetic: 8.173628e-05 2.224175e-03 < Core repulsion: 2.207178e+01 6.006086e+02 < Electronic < (inc. core rep.): -1.225099e+01 -3.333690e+02 < Total: -1.225091e+01 -3.333668e+02 < Error: 2.970235e-07 8.082486e-06 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 9.004197e-05 3.776607e-02 -3.159301e-06 4.764815e-05 1.998495e-02 -1.671830e-06 < Atom coordinates: 1 C 2.822776e+00 -2.833137e-02 3.778489e-03 1.493749e+00 -1.499232e-02 1.999490e-03 < Atom coordinates: 2 H -6.617831e-01 1.967907e+00 1.879313e-03 -3.502005e-01 1.041372e+00 9.944898e-04 < Atom coordinates: 3 H -6.958455e-01 -9.836848e-01 -1.738666e+00 -3.682255e-01 -5.205436e-01 -9.200624e-01 < Atom coordinates: 4 H -6.994883e-01 -9.843026e-01 1.703955e+00 -3.701533e-01 -5.208705e-01 9.016940e-01 < Atom coordinates: 5 H 3.499909e+00 9.827959e-01 -1.702339e+00 1.852072e+00 5.200732e-01 -9.008392e-01 < Atom coordinates: 6 H 3.458525e+00 9.903668e-01 1.719920e+00 1.830172e+00 5.240795e-01 9.101426e-01 < Atom coordinates: 7 H 3.515228e+00 -1.965925e+00 -6.535910e-06 1.860179e+00 -1.040323e+00 -3.458655e-06 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.409688e+00 4.008516e-03 9.965589e-04 7.459748e-01 2.121215e-03 5.273562e-04 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04 < < | i-th | atom type | px[a.u.] | py[a.u.] | pz[a.u.] | | px[u] | py[u] | pz[u] | [u] = [(g/Mol)*(angst/fs)] < Atom momenta: 0 C 5.719486e-03 -1.805679e-03 -2.006285e-04 4.765687e-01 -1.504558e-01 -1.671711e-02 < Atom momenta: 1 C -6.159599e-03 9.218121e-04 -6.108150e-05 -5.132405e-01 7.680879e-02 -5.089536e-03 < Atom momenta: 2 H -2.018144e-03 2.733150e-03 -5.544010e-05 -1.681592e-01 2.277361e-01 -4.619473e-03 < Atom momenta: 3 H -1.264165e-03 -4.378542e-04 -6.275329e-04 -1.053349e-01 -3.648363e-02 -5.228836e-02 < Atom momenta: 4 H -1.543335e-03 -7.090841e-04 9.454657e-04 -1.285964e-01 -5.908351e-02 7.877969e-02 < Atom momenta: 5 H 1.732328e-03 7.360059e-04 -1.399849e-03 1.443440e-01 6.132672e-02 -1.166406e-01 < Atom momenta: 6 H 1.735477e-03 7.998998e-04 1.433895e-03 1.446063e-01 6.665060e-02 1.194774e-01 < Atom momenta: 7 H 1.797952e-03 -2.238251e-03 -3.482793e-05 1.498120e-01 -1.864993e-01 -2.901992e-03 < < Time in [fs]: 0.200000 < ========== DONE: MD step 4 < < ========== START: MD step 5 < ********** START: MNDO-SCF ********** < | RMS density | DIIS error | DIIS on/off | damping on/off | < < < < MNDO-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.315451e+00 -3.579554e+01 < Energy of MO: 1 occ -9.010607e-01 -2.451931e+01 < Energy of MO: 2 occ -5.664119e-01 -1.541297e+01 < Energy of MO: 3 occ -5.600304e-01 -1.523932e+01 < Energy of MO: 4 occ -4.863332e-01 -1.323391e+01 < Energy of MO: 5 occ -4.691632e-01 -1.276668e+01 < Energy of MO: 6 occ -4.630919e-01 -1.260147e+01 < Energy of MO: 7 unocc 1.375745e-01 3.743622e+00 < Energy of MO: 8 unocc 1.424335e-01 3.875845e+00 < Energy of MO: 9 unocc 1.581548e-01 4.303645e+00 < Energy of MO: 10 unocc 1.722089e-01 4.686081e+00 < Energy of MO: 11 unocc 1.779480e-01 4.842250e+00 < Energy of MO: 12 unocc 2.128400e-01 5.791718e+00 < Energy of MO: 13 unocc 2.197862e-01 5.980734e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.255207e+01 -3.415621e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.207065e+01 6.005778e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -1.969623e-02 -3.169504e-02 -1.213186e-02 3.923900e-02 -5.006284e-02 -8.056078e-02 -3.083611e-02 9.973562e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 7.904946e-03 -2.053173e-02 1.961550e-03 2.208818e-02 2.009237e-02 -5.218645e-02 4.985764e-03 5.614256e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -2.760118e-02 -1.116332e-02 -1.409341e-02 3.294038e-02 -7.015522e-02 -2.837433e-02 -3.582187e-02 8.372612e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 1.051231e-02 < Mulliken charge(SCF): 0 1 C 4.000000e+00 1.158386e-02 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.381207e-04 < Mulliken charge(SCF): 0 3 H 1.000000e+00 -7.285425e-03 < Mulliken charge(SCF): 0 4 H 1.000000e+00 -5.758491e-03 < Mulliken charge(SCF): 0 5 H 1.000000e+00 -5.525608e-03 < Mulliken charge(SCF): 0 6 H 1.000000e+00 -5.925408e-03 < Mulliken charge(SCF): 0 7 H 1.000000e+00 1.460648e-03 < < | [a.u.] | [Kcal/mol] | < Heats of formation: -2.740883e-02 -1.719930e+01 < < ********** DONE: MNDO-SCF ********** < < < ********** START: MNDO-CIS ********** < ----------- START: Calculation of the CIS matrix ----------- < ----------- DONE: Calculation of the CIS matrix ----------- < < ====== START: Direct-CIS ===== < < ====== DONE: Direct-CIS ===== < < < | i-th | e[a.u.] | e[eV] | dominant eigenvector coefficients (occ. -> vir.) | < Excitation energies: 1 3.010399e-01 8.191777e+00 6.654482e-01 (6 -> 7) < Excitation energies: 2 3.325698e-01 9.049758e+00 5.831586e-01 (5 -> 7) < Excitation energies: 3 3.368910e-01 9.167345e+00 3.880239e-01 (6 -> 10) < Excitation energies: 4 3.392850e-01 9.232489e+00 5.038766e-01 (6 -> 8) < Excitation energies: 5 3.395292e-01 9.239135e+00 3.774929e-01 (6 -> 9) < Excitation energies: 6 3.411749e-01 9.283915e+00 -5.522571e-01 (6 -> 10) < Excitation energies: 7 3.418250e-01 9.301607e+00 5.473621e-01 (5 -> 9) < Excitation energies: 8 3.422550e-01 9.313306e+00 5.867157e-01 (5 -> 7) < Excitation energies: 9 3.479567e-01 9.468460e+00 5.747369e-01 (4 -> 9) < Excitation energies: 10 3.514981e-01 9.564827e+00 -6.623063e-01 (5 -> 11) < Excitation energies: 11 3.552718e-01 9.667516e+00 7.316908e-01 (4 -> 7) < Excitation energies: 12 3.585899e-01 9.757806e+00 -4.477809e-01 (5 -> 9) < Excitation energies: 13 3.590265e-01 9.769687e+00 5.075580e-01 (6 -> 11) < Excitation energies: 14 3.736841e-01 1.016854e+01 8.948779e-01 (4 -> 10) < Excitation energies: 15 3.739920e-01 1.017692e+01 7.627355e-01 (4 -> 11) < Excitation energies: 16 3.933060e-01 1.070249e+01 6.736335e-01 (6 -> 12) < Excitation energies: 17 3.946447e-01 1.073891e+01 6.328653e-01 (5 -> 12) < Excitation energies: 18 4.019134e-01 1.093671e+01 8.510687e-01 (6 -> 13) < Excitation energies: 19 4.067882e-01 1.106936e+01 8.014878e-01 (5 -> 13) < Excitation energies: 20 4.128477e-01 1.123425e+01 -7.989708e-01 (4 -> 13) < Excitation energies: 21 4.332264e-01 1.178879e+01 8.824761e-01 (4 -> 12) < Excitation energies: 22 4.489646e-01 1.221705e+01 6.683407e-01 (3 -> 9) < Excitation energies: 23 4.536081e-01 1.234340e+01 6.164500e-01 (2 -> 9) < Excitation energies: 24 4.592603e-01 1.249721e+01 8.471531e-01 (3 -> 7) < Excitation energies: 25 4.624526e-01 1.258408e+01 7.269702e-01 (3 -> 8) < Excitation energies: 26 4.650267e-01 1.265412e+01 7.654445e-01 (2 -> 7) < Excitation energies: 27 4.719535e-01 1.284261e+01 8.043599e-01 (2 -> 8) < Excitation energies: 28 4.816708e-01 1.310704e+01 9.092830e-01 (3 -> 10) < Excitation energies: 29 4.851126e-01 1.320069e+01 7.020256e-01 (3 -> 11) < Excitation energies: 30 4.907061e-01 1.335290e+01 7.014525e-01 (2 -> 10) < Excitation energies: 31 4.942311e-01 1.344882e+01 9.211268e-01 (2 -> 11) < Excitation energies: 32 5.276454e-01 1.435808e+01 8.140697e-01 (3 -> 13) < Excitation energies: 33 5.342765e-01 1.453852e+01 7.153439e-01 (2 -> 13) < Excitation energies: 34 5.356885e-01 1.457694e+01 8.337954e-01 (3 -> 12) < Excitation energies: 35 5.416618e-01 1.473948e+01 8.996554e-01 (2 -> 12) < Excitation energies: 36 7.735535e-01 2.104963e+01 9.867532e-01 (1 -> 7) < Excitation energies: 37 7.771176e-01 2.114662e+01 9.812771e-01 (1 -> 8) < Excitation energies: 38 7.958029e-01 2.165507e+01 9.737991e-01 (1 -> 9) < Excitation energies: 39 8.066992e-01 2.195158e+01 9.853437e-01 (1 -> 10) < Excitation energies: 40 8.108909e-01 2.206564e+01 9.827616e-01 (1 -> 11) < Excitation energies: 41 8.522251e-01 2.319041e+01 9.446145e-01 (1 -> 13) < Excitation energies: 42 8.577179e-01 2.333988e+01 9.500115e-01 (1 -> 12) < Excitation energies: 43 1.156743e+00 3.147684e+01 8.523967e-01 (0 -> 9) < Excitation energies: 44 1.181985e+00 3.216370e+01 9.880127e-01 (0 -> 7) < Excitation energies: 45 1.187106e+00 3.230304e+01 9.458200e-01 (0 -> 8) < Excitation energies: 46 1.208854e+00 3.289486e+01 9.933274e-01 (0 -> 10) < Excitation energies: 47 1.214215e+00 3.304075e+01 9.924121e-01 (0 -> 11) < Excitation energies: 48 1.251667e+00 3.405987e+01 8.963072e-01 (0 -> 13) < Excitation energies: 49 1.264234e+00 3.440183e+01 9.870390e-01 (0 -> 12) < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total dipole moment: 0 -1.969623e-02 -3.169504e-02 -1.213186e-02 3.923900e-02 -5.006284e-02 -8.056078e-02 -3.083611e-02 9.973562e-02 < Total dipole moment: 1 -5.771025e-03 -2.749476e-02 -7.619955e-03 2.910893e-02 -1.466848e-02 -6.988471e-02 -1.936800e-02 7.398755e-02 < Total dipole moment: 2 3.537286e-03 -2.384172e-02 -5.233231e-03 2.466428e-02 8.990887e-03 -6.059963e-02 -1.330155e-02 6.269037e-02 < Total dipole moment: 3 3.641470e-02 -1.848640e-02 2.111692e-03 4.089299e-02 9.255694e-02 -4.698776e-02 5.367388e-03 1.039396e-01 < Total dipole moment: 4 3.841692e-02 -2.064270e-02 5.991727e-04 4.361582e-02 9.764609e-02 -5.246851e-02 1.522945e-03 1.108604e-01 < Total dipole moment: 5 1.291041e-02 -2.222558e-02 -2.574797e-03 2.583185e-02 3.281500e-02 -5.649179e-02 -6.544482e-03 6.565803e-02 < Total dipole moment: 6 2.665749e-02 -1.896212e-02 -1.507772e-03 3.274839e-02 6.775661e-02 -4.819690e-02 -3.832375e-03 8.323813e-02 < Total dipole moment: 7 -8.026113e-03 -2.917852e-02 -7.602521e-03 3.120261e-02 -2.040035e-02 -7.416443e-02 -1.932368e-02 7.930915e-02 < Total dipole moment: 8 -3.640949e-02 -2.820459e-02 -1.248225e-02 4.771746e-02 -9.254370e-02 -7.168894e-02 -3.172671e-02 1.212857e-01 < Total dipole moment: 9 3.754064e-03 -3.371983e-02 -1.424837e-02 3.679859e-02 9.541881e-03 -8.570728e-02 -3.621575e-02 9.353270e-02 < Total dipole moment: 10 -4.560700e-02 -3.403632e-02 -8.638202e-03 5.755943e-02 -1.159214e-01 -8.651172e-02 -2.195612e-02 1.463015e-01 < Total dipole moment: 11 -1.761297e-02 -2.990068e-02 -1.306358e-02 3.707998e-02 -4.476773e-02 -7.599996e-02 -3.320432e-02 9.424792e-02 < Total dipole moment: 12 -2.608441e-03 -2.873646e-02 -6.675566e-03 2.961674e-02 -6.629996e-03 -7.304080e-02 -1.696760e-02 7.527825e-02 < Total dipole moment: 13 9.499161e-03 -2.684451e-02 -4.169215e-03 2.877923e-02 2.414446e-02 -6.823194e-02 -1.059709e-02 7.314951e-02 < Total dipole moment: 14 2.070290e-02 -2.668185e-02 -2.027417e-02 3.939001e-02 5.262153e-02 -6.781852e-02 -5.153180e-02 1.001194e-01 < Total dipole moment: 15 -1.930778e-02 -4.384169e-02 -8.509893e-03 4.865493e-02 -4.907550e-02 -1.114345e-01 -2.163000e-02 1.236685e-01 < Total dipole moment: 16 -1.853674e-02 -1.596644e-02 8.097304e-03 2.577022e-02 -4.711571e-02 -4.058266e-02 2.058130e-02 6.550139e-02 < Total dipole moment: 17 -4.610262e-02 -1.643238e-02 -6.905163e-03 4.942829e-02 -1.171812e-01 -4.176696e-02 -1.755118e-02 1.256342e-01 < Total dipole moment: 18 1.230360e-01 1.073397e-03 1.497554e-02 1.239487e-01 3.127264e-01 2.728304e-03 3.806403e-02 3.150462e-01 < Total dipole moment: 19 3.057025e-02 -1.455482e-02 -3.320295e-03 3.402069e-02 7.770185e-02 -3.699467e-02 -8.439350e-03 8.647199e-02 < Total dipole moment: 20 3.607062e-02 -2.358602e-02 -1.132056e-02 4.455945e-02 9.168239e-02 -5.994969e-02 -2.877399e-02 1.132589e-01 < Total dipole moment: 21 -9.612642e-02 -1.533428e-02 -9.023651e-03 9.775916e-02 -2.443290e-01 -3.897587e-02 -2.293584e-02 2.484791e-01 < Total dipole moment: 22 -7.039095e-02 -4.900236e-02 -6.013399e-03 8.597836e-02 -1.789160e-01 -1.245516e-01 -1.528454e-02 2.185352e-01 < Total dipole moment: 23 -6.235883e-03 -2.314255e-02 -2.118064e-02 3.198568e-02 -1.585004e-02 -5.882251e-02 -5.383582e-02 8.129949e-02 < Total dipole moment: 24 -1.319200e-01 -5.925147e-02 -2.475182e-02 1.467184e-01 -3.353073e-01 -1.506022e-01 -6.291287e-02 3.729210e-01 < Total dipole moment: 25 -7.578900e-02 -5.825730e-02 -1.692468e-02 9.707899e-02 -1.926365e-01 -1.480753e-01 -4.301825e-02 2.467502e-01 < Total dipole moment: 26 -7.234136e-02 -3.974323e-02 -3.255302e-02 8.872708e-02 -1.838734e-01 -1.010172e-01 -8.274154e-02 2.255218e-01 < Total dipole moment: 27 -1.246820e-02 -3.222212e-02 -2.573888e-02 4.308376e-02 -3.169100e-02 -8.190047e-02 -6.542171e-02 1.095080e-01 < Total dipole moment: 28 -5.874066e-02 -5.093301e-02 -1.767416e-02 7.973088e-02 -1.493039e-01 -1.294588e-01 -4.492323e-02 2.026557e-01 < Total dipole moment: 29 -4.987613e-02 -4.994412e-02 -1.858009e-02 7.298811e-02 -1.267725e-01 -1.269453e-01 -4.722590e-02 1.855173e-01 < Total dipole moment: 30 -3.011896e-02 -4.253807e-02 -1.982522e-02 5.576449e-02 -7.655476e-02 -1.081210e-01 -5.039070e-02 1.417392e-01 < Total dipole moment: 31 -2.381517e-02 -4.134223e-02 -2.067871e-02 5.199953e-02 -6.053214e-02 -1.050815e-01 -5.256004e-02 1.321696e-01 < Total dipole moment: 32 -3.987059e-02 -4.257880e-02 -3.136413e-03 5.841623e-02 -1.013409e-01 -1.082245e-01 -7.971967e-03 1.484793e-01 < Total dipole moment: 33 -1.299909e-02 -1.475776e-02 -1.603607e-02 2.537565e-02 -3.304040e-02 -3.751049e-02 -4.075964e-02 6.449848e-02 < Total dipole moment: 34 -1.319967e-01 -3.490889e-02 -7.453967e-03 1.367381e-01 -3.355022e-01 -8.872957e-02 -1.894610e-02 3.475537e-01 < Total dipole moment: 35 -7.852491e-02 -4.824130e-03 -1.973077e-02 8.110941e-02 -1.995905e-01 -1.226172e-02 -5.015062e-02 2.061596e-01 < Total dipole moment: 36 -7.173506e-02 -5.754972e-02 -3.639467e-02 9.890632e-02 -1.823324e-01 -1.462768e-01 -9.250603e-02 2.513948e-01 < Total dipole moment: 37 1.079581e-02 -5.769274e-02 -2.162445e-02 6.255092e-02 2.744022e-02 -1.466403e-01 -5.496387e-02 1.589886e-01 < Total dipole moment: 38 1.991500e-02 -4.678400e-02 -1.496902e-02 5.300397e-02 5.061888e-02 -1.189131e-01 -3.804745e-02 1.347227e-01 < Total dipole moment: 39 5.876345e-02 -3.480698e-02 -2.294072e-02 7.204821e-02 1.493618e-01 -8.847052e-02 -5.830949e-02 1.831283e-01 < Total dipole moment: 40 -5.406248e-03 -6.468714e-02 -1.126589e-02 6.588304e-02 -1.374131e-02 -1.644184e-01 -2.863505e-02 1.674580e-01 < Total dipole moment: 41 7.777054e-02 -3.090760e-02 -1.152694e-02 8.447725e-02 1.976730e-01 -7.855929e-02 -2.929856e-02 2.147198e-01 < Total dipole moment: 42 -7.189697e-02 -2.705717e-02 -1.228214e-02 7.779534e-02 -1.827439e-01 -6.877248e-02 -3.121810e-02 1.977361e-01 < Total dipole moment: 43 -2.621962e-02 -5.870472e-02 -2.212908e-02 6.799566e-02 -6.664365e-02 -1.492126e-01 -5.624651e-02 1.728278e-01 < Total dipole moment: 44 -1.277929e-01 -7.134343e-02 -4.360508e-02 1.527165e-01 -3.248172e-01 -1.813370e-01 -1.108331e-01 3.881666e-01 < Total dipole moment: 45 -4.361711e-02 -7.044818e-02 -2.825184e-02 8.754179e-02 -1.108637e-01 -1.790614e-01 -7.180904e-02 2.225091e-01 < Total dipole moment: 46 4.674951e-03 -4.819113e-02 -3.007636e-02 5.699849e-02 1.188254e-02 -1.224896e-01 -7.644651e-02 1.448757e-01 < Total dipole moment: 47 -6.089882e-02 -7.864063e-02 -1.819500e-02 1.011142e-01 -1.547894e-01 -1.998846e-01 -4.624708e-02 2.570066e-01 < Total dipole moment: 48 2.132349e-02 -4.712094e-02 -1.912588e-02 5.514412e-02 5.419892e-02 -1.197695e-01 -4.861314e-02 1.401624e-01 < Total dipole moment: 49 -1.390392e-01 -3.994377e-02 -1.933355e-02 1.459493e-01 -3.534025e-01 -1.015269e-01 -4.914100e-02 3.709661e-01 < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic dipole moment: 0 7.904946e-03 -2.053173e-02 1.961550e-03 2.208818e-02 2.009237e-02 -5.218645e-02 4.985764e-03 5.614256e-02 < Electronic dipole moment: 1 2.183016e-02 -1.633144e-02 6.473451e-03 2.802101e-02 5.548673e-02 -4.151038e-02 1.645387e-02 7.122232e-02 < Electronic dipole moment: 2 3.113847e-02 -1.267841e-02 8.860175e-03 3.476850e-02 7.914610e-02 -3.222530e-02 2.252032e-02 8.837274e-02 < Electronic dipole moment: 3 6.401588e-02 -7.323085e-03 1.620510e-02 6.643994e-02 1.627122e-01 -1.861343e-02 4.118926e-02 1.688735e-01 < Electronic dipole moment: 4 6.601810e-02 -9.479380e-03 1.469258e-02 6.829436e-02 1.678013e-01 -2.409418e-02 3.734482e-02 1.735870e-01 < Electronic dipole moment: 5 4.051159e-02 -1.106226e-02 1.151861e-02 4.354585e-02 1.029702e-01 -2.811746e-02 2.927739e-02 1.106825e-01 < Electronic dipole moment: 6 5.425867e-02 -7.798799e-03 1.258563e-02 5.624254e-02 1.379118e-01 -1.982257e-02 3.198950e-02 1.429543e-01 < Electronic dipole moment: 7 1.957507e-02 -1.801521e-02 6.490885e-03 2.738362e-02 4.975487e-02 -4.579010e-02 1.649819e-02 6.960223e-02 < Electronic dipole moment: 8 -8.808306e-03 -1.704128e-02 1.611161e-03 1.925064e-02 -2.238849e-02 -4.331461e-02 4.095163e-03 4.893026e-02 < Electronic dipole moment: 9 3.135524e-02 -2.255651e-02 -1.549634e-04 3.862605e-02 7.969710e-02 -5.733295e-02 -3.938778e-04 9.817764e-02 < Electronic dipole moment: 10 -1.800582e-02 -2.287300e-02 5.455204e-03 2.961660e-02 -4.576623e-02 -5.813739e-02 1.386575e-02 7.527791e-02 < Electronic dipole moment: 11 9.988205e-03 -1.873736e-02 1.029825e-03 2.125826e-02 2.538749e-02 -4.762563e-02 2.617556e-03 5.403311e-02 < Electronic dipole moment: 12 2.499274e-02 -1.757314e-02 7.417840e-03 3.144005e-02 6.352522e-02 -4.466647e-02 1.885427e-02 7.991265e-02 < Electronic dipole moment: 13 3.710034e-02 -1.568119e-02 9.924191e-03 4.148282e-02 9.429968e-02 -3.985761e-02 2.522478e-02 1.054388e-01 < Electronic dipole moment: 14 4.830408e-02 -1.551854e-02 -6.180761e-03 5.111077e-02 1.227767e-01 -3.944419e-02 -1.570993e-02 1.299106e-01 < Electronic dipole moment: 15 8.293397e-03 -3.267837e-02 5.583512e-03 3.417356e-02 2.107972e-02 -8.306015e-02 1.419188e-02 8.686054e-02 < Electronic dipole moment: 16 9.064438e-03 -4.803127e-03 2.219071e-02 2.444712e-02 2.303951e-02 -1.220833e-02 5.640317e-02 6.213839e-02 < Electronic dipole moment: 17 -1.850144e-02 -5.269063e-03 7.188243e-03 2.053624e-02 -4.702597e-02 -1.339263e-02 1.827069e-02 5.219792e-02 < Electronic dipole moment: 18 1.506372e-01 1.223672e-02 2.906895e-02 1.539036e-01 3.828816e-01 3.110263e-02 7.388590e-02 3.911839e-01 < Electronic dipole moment: 19 5.817143e-02 -3.391502e-03 1.077311e-02 5.925772e-02 1.478571e-01 -8.620339e-03 2.738252e-02 1.506181e-01 < Electronic dipole moment: 20 6.367180e-02 -1.242270e-02 2.772848e-03 6.493158e-02 1.618376e-01 -3.157536e-02 7.047879e-03 1.650397e-01 < Electronic dipole moment: 21 -6.852524e-02 -4.170965e-03 5.069754e-03 6.883900e-02 -1.741738e-01 -1.060154e-02 1.288603e-02 1.749713e-01 < Electronic dipole moment: 22 -4.278977e-02 -3.783904e-02 8.080007e-03 5.768920e-02 -1.087608e-01 -9.617726e-02 2.053733e-02 1.466314e-01 < Electronic dipole moment: 23 2.136530e-02 -1.197923e-02 -7.087232e-03 2.549915e-02 5.430518e-02 -3.044818e-02 -1.801395e-02 6.481240e-02 < Electronic dipole moment: 24 -1.043188e-01 -4.808815e-02 -1.065842e-02 1.153624e-01 -2.651521e-01 -1.222279e-01 -2.709100e-02 2.932221e-01 < Electronic dipole moment: 25 -4.818782e-02 -4.709399e-02 -2.831272e-03 6.743831e-02 -1.224813e-01 -1.197010e-01 -7.196376e-03 1.714111e-01 < Electronic dipole moment: 26 -4.474018e-02 -2.857991e-02 -1.845961e-02 5.620723e-02 -1.137182e-01 -7.264289e-02 -4.691967e-02 1.428645e-01 < Electronic dipole moment: 27 1.513298e-02 -2.105880e-02 -1.164547e-02 2.842705e-02 3.846421e-02 -5.352614e-02 -2.959984e-02 7.225437e-02 < Electronic dipole moment: 28 -3.113948e-02 -3.976970e-02 -3.580751e-03 5.063712e-02 -7.914868e-02 -1.010845e-01 -9.101362e-03 1.287067e-01 < Electronic dipole moment: 29 -2.227495e-02 -3.878081e-02 -4.486687e-03 4.494725e-02 -5.661730e-02 -9.857100e-02 -1.140402e-02 1.142445e-01 < Electronic dipole moment: 30 -2.517775e-03 -3.137475e-02 -5.731816e-03 3.199325e-02 -6.399548e-03 -7.974668e-02 -1.456882e-02 8.131874e-02 < Electronic dipole moment: 31 3.786009e-03 -3.017891e-02 -6.585302e-03 3.112019e-02 9.623077e-03 -7.670715e-02 -1.673817e-02 7.909966e-02 < Electronic dipole moment: 32 -1.226941e-02 -3.141549e-02 1.095699e-02 3.546163e-02 -3.118573e-02 -7.985022e-02 2.784990e-02 9.013448e-02 < Electronic dipole moment: 33 1.460209e-02 -3.594442e-03 -1.942668e-03 1.516295e-02 3.711481e-02 -9.136163e-03 -4.937769e-03 3.854037e-02 < Electronic dipole moment: 34 -1.043955e-01 -2.374557e-02 6.639439e-03 1.072677e-01 -2.653469e-01 -6.035524e-02 1.687577e-02 2.726473e-01 < Electronic dipole moment: 35 -5.092373e-02 6.339187e-03 -5.637364e-03 5.162549e-02 -1.294352e-01 1.611261e-02 -1.432875e-02 1.312189e-01 < Electronic dipole moment: 36 -4.413388e-02 -4.638640e-02 -2.230126e-02 6.780003e-02 -1.121771e-01 -1.179025e-01 -5.668416e-02 1.723305e-01 < Electronic dipole moment: 37 3.839699e-02 -4.652942e-02 -7.531040e-03 6.079500e-02 9.759544e-02 -1.182660e-01 -1.914200e-02 1.545255e-01 < Electronic dipole moment: 38 4.751618e-02 -3.562068e-02 -8.756106e-04 5.939181e-02 1.207741e-01 -9.053876e-02 -2.225581e-03 1.509589e-01 < Electronic dipole moment: 39 8.636463e-02 -2.364366e-02 -8.847310e-03 8.997859e-02 2.195170e-01 -6.009619e-02 -2.248762e-02 2.287028e-01 < Electronic dipole moment: 40 2.219493e-02 -5.352383e-02 2.827511e-03 5.801215e-02 5.641390e-02 -1.360440e-01 7.186817e-03 1.474522e-01 < Electronic dipole moment: 41 1.053717e-01 -1.974428e-02 2.566469e-03 1.072363e-01 2.678282e-01 -5.018496e-02 6.523314e-03 2.725675e-01 < Electronic dipole moment: 42 -4.429579e-02 -1.589385e-02 1.811263e-03 4.709578e-02 -1.125887e-01 -4.039815e-02 4.603771e-03 1.197055e-01 < Electronic dipole moment: 43 1.381556e-03 -4.754141e-02 -8.035671e-03 4.823553e-02 3.511566e-03 -1.208382e-01 -2.042464e-02 1.226025e-01 < Electronic dipole moment: 44 -1.001917e-01 -6.018011e-02 -2.951167e-02 1.205445e-01 -2.546620e-01 -1.529626e-01 -7.501120e-02 3.063935e-01 < Electronic dipole moment: 45 -1.601593e-02 -5.928486e-02 -1.415844e-02 6.302116e-02 -4.070845e-02 -1.506871e-01 -3.598717e-02 1.601838e-01 < Electronic dipole moment: 46 3.227613e-02 -3.702781e-02 -1.598296e-02 5.165522e-02 8.203776e-02 -9.411532e-02 -4.062464e-02 1.312945e-01 < Electronic dipole moment: 47 -3.329764e-02 -6.747731e-02 -4.101592e-03 7.535744e-02 -8.463417e-02 -1.715102e-01 -1.042521e-02 1.915395e-01 < Electronic dipole moment: 48 4.892467e-02 -3.595762e-02 -5.032470e-03 6.092536e-02 1.243541e-01 -9.139518e-02 -1.279127e-02 1.548569e-01 < Electronic dipole moment: 49 -1.114380e-01 -2.878045e-02 -5.240149e-03 1.152138e-01 -2.832473e-01 -7.315262e-02 -1.331913e-02 2.928442e-01 < < | from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Transition dipole moment: 0 -> 1 -2.390051e-01 -2.247895e-01 -4.319847e-02 3.309378e-01 -6.074905e-01 -5.713580e-01 -1.097996e-01 8.411603e-01 < Transition dipole moment: 0 -> 2 -4.746319e-02 -3.157918e-02 -4.895199e-02 7.514184e-02 -1.206394e-01 -8.026629e-02 -1.244236e-01 1.909915e-01 < Transition dipole moment: 0 -> 3 2.681048e-01 2.687739e-01 7.491668e-01 8.398634e-01 6.814547e-01 6.831552e-01 1.904192e+00 2.134720e+00 < Transition dipole moment: 0 -> 4 3.719799e-01 5.688046e-01 -5.664621e-01 8.847525e-01 9.454788e-01 1.445757e+00 -1.439803e+00 2.248817e+00 < Transition dipole moment: 0 -> 5 4.934241e-01 4.447085e-01 7.969049e-02 6.690169e-01 1.254159e+00 1.130337e+00 2.025531e-01 1.700472e+00 < Transition dipole moment: 0 -> 6 3.260185e-01 3.794562e-01 -2.545022e-01 5.612900e-01 8.286567e-01 9.644818e-01 -6.468802e-01 1.426657e+00 < Transition dipole moment: 0 -> 7 7.260175e-02 -3.892782e-01 -7.333183e-01 8.334052e-01 1.845353e-01 -9.894467e-01 -1.863909e+00 2.118305e+00 < Transition dipole moment: 0 -> 8 -1.677634e-01 2.819740e-02 -1.052957e+00 1.066611e+00 -4.264121e-01 7.167066e-02 -2.676351e+00 2.711055e+00 < Transition dipole moment: 0 -> 9 1.408332e+00 -5.931353e-01 -9.576162e-02 1.531136e+00 3.579623e+00 -1.507600e+00 -2.434018e-01 3.891761e+00 < Transition dipole moment: 0 -> 10 5.782700e-02 -7.495032e-03 -9.031555e-02 1.075037e-01 1.469816e-01 -1.905047e-02 -2.295593e-01 2.732471e-01 < Transition dipole moment: 0 -> 11 -1.216808e-01 1.697229e-01 -5.968088e-01 6.322917e-01 -3.092818e-01 4.313927e-01 -1.516937e+00 1.607126e+00 < Transition dipole moment: 0 -> 12 1.764712e-01 1.016696e+00 -2.137995e-03 1.031900e+00 4.485452e-01 2.584185e+00 -5.434242e-03 2.622829e+00 < Transition dipole moment: 0 -> 13 -1.222904e-01 -7.667089e-01 3.485863e-02 7.771825e-01 -3.108313e-01 -1.948780e+00 8.860181e-02 1.975401e+00 < Transition dipole moment: 0 -> 14 5.814648e-03 -2.214825e-02 7.255896e-04 2.291030e-02 1.477936e-02 -5.629526e-02 1.844265e-03 5.823218e-02 < Transition dipole moment: 0 -> 15 -4.650216e-03 -2.004766e-02 1.913576e-02 2.810179e-02 -1.181967e-02 -5.095608e-02 4.863825e-02 7.142763e-02 < Transition dipole moment: 0 -> 16 -3.096296e-03 2.574984e-02 3.183575e-03 2.612999e-02 -7.870002e-03 6.544957e-02 8.091843e-03 6.641582e-02 < Transition dipole moment: 0 -> 17 5.703295e-03 -3.872248e-02 1.917791e-02 4.358613e-02 1.449633e-02 -9.842275e-02 4.874539e-02 1.107849e-01 < Transition dipole moment: 0 -> 18 1.167185e-02 4.413033e-02 5.349975e-01 5.369414e-01 2.966688e-02 1.121681e-01 1.359828e+00 1.364769e+00 < Transition dipole moment: 0 -> 19 1.810695e-01 3.823019e-01 -6.765116e-02 4.283895e-01 4.602329e-01 9.717147e-01 -1.719521e-01 1.088858e+00 < Transition dipole moment: 0 -> 20 -4.316241e-01 3.563987e-01 3.925278e-02 5.611240e-01 -1.097079e+00 9.058753e-01 9.977063e-02 1.426235e+00 < Transition dipole moment: 0 -> 21 1.142331e-02 -9.904764e-03 -3.846354e-03 1.560099e-02 2.903516e-02 -2.517540e-02 -9.776458e-03 3.965376e-02 < Transition dipole moment: 0 -> 22 -7.568680e-03 4.029531e-03 5.444870e-03 1.015720e-02 -1.923767e-02 1.024205e-02 1.383948e-02 2.581703e-02 < Transition dipole moment: 0 -> 23 -1.113935e-02 8.581641e-03 7.365853e-05 1.406183e-02 -2.831341e-02 2.181236e-02 1.872213e-04 3.574162e-02 < Transition dipole moment: 0 -> 24 -5.001509e-03 -4.478323e-04 7.966281e-03 9.416861e-03 -1.271257e-02 -1.138276e-03 2.024827e-02 2.393528e-02 < Transition dipole moment: 0 -> 25 -2.604217e-03 1.486100e-02 -1.728828e-02 2.294594e-02 -6.619260e-03 3.777291e-02 -4.394244e-02 5.832277e-02 < Transition dipole moment: 0 -> 26 -1.127748e-03 -1.879078e-03 1.084605e-02 1.106524e-02 -2.866450e-03 -4.776142e-03 2.756791e-02 2.812504e-02 < Transition dipole moment: 0 -> 27 5.960818e-03 7.900852e-03 -4.418088e-03 1.083856e-02 1.515089e-02 2.008197e-02 -1.122966e-02 2.754887e-02 < Transition dipole moment: 0 -> 28 2.810443e-01 -2.424774e-01 -3.613136e-02 3.729432e-01 7.143434e-01 -6.163162e-01 -9.183678e-02 9.479273e-01 < Transition dipole moment: 0 -> 29 1.960257e-02 -1.272209e-02 3.542900e-02 4.244204e-02 4.982478e-02 -3.233632e-02 9.005156e-02 1.078769e-01 < Transition dipole moment: 0 -> 30 -1.387793e-03 1.675702e-02 -4.274575e-01 4.277880e-01 -3.527418e-03 4.259211e-02 -1.086489e+00 1.087329e+00 < Transition dipole moment: 0 -> 31 -1.729225e-01 -2.446931e-01 -2.885050e-02 3.010137e-01 -4.395252e-01 -6.219480e-01 -7.333066e-02 7.651007e-01 < Transition dipole moment: 0 -> 32 -5.041897e-03 3.103880e-02 8.273204e-02 8.850660e-02 -1.281523e-02 7.889277e-02 2.102839e-01 2.249614e-01 < Transition dipole moment: 0 -> 33 -1.301029e-02 -4.570681e-02 2.452645e-01 2.498261e-01 -3.306886e-02 -1.161751e-01 6.234004e-01 6.349947e-01 < Transition dipole moment: 0 -> 34 9.883418e-03 2.413037e-02 5.009475e-01 5.016257e-01 2.512115e-02 6.133330e-02 1.273282e+00 1.275006e+00 < Transition dipole moment: 0 -> 35 3.165427e-02 5.963775e-01 -8.167033e-03 5.972728e-01 8.045713e-02 1.515841e+00 -2.075853e-02 1.518116e+00 < Transition dipole moment: 0 -> 36 3.798296e-03 -1.516847e-03 -3.623799e-03 5.464411e-03 9.654307e-03 -3.855440e-03 -9.210780e-03 1.388915e-02 < Transition dipole moment: 0 -> 37 6.713353e-03 1.217233e-03 -1.529499e-03 6.992148e-03 1.706365e-02 3.093899e-03 -3.887599e-03 1.777227e-02 < Transition dipole moment: 0 -> 38 -1.330931e-03 5.251311e-03 3.599923e-03 6.504391e-03 -3.382891e-03 1.334750e-02 9.150095e-03 1.653252e-02 < Transition dipole moment: 0 -> 39 -5.528525e-03 5.111438e-03 1.093304e-01 1.095894e-01 -1.405211e-02 1.299198e-02 2.778902e-01 2.785484e-01 < Transition dipole moment: 0 -> 40 1.703026e-02 -9.183069e-02 2.751407e-03 9.343702e-02 4.328661e-02 -2.334104e-01 6.993380e-03 2.374933e-01 < Transition dipole moment: 0 -> 41 -1.125588e-01 2.031204e-03 -4.846409e-04 1.125782e-01 -2.860960e-01 5.162806e-03 -1.231835e-03 2.861452e-01 < Transition dipole moment: 0 -> 42 6.425182e-01 -1.424760e-02 -2.190515e-03 6.426799e-01 1.633119e+00 -3.621378e-02 -5.567734e-03 1.633530e+00 < Transition dipole moment: 0 -> 43 4.550344e-01 7.410422e-03 4.600030e-03 4.551180e-01 1.156582e+00 1.883542e-02 1.169211e-02 1.156795e+00 < Transition dipole moment: 0 -> 44 -1.888102e-02 2.656737e-03 1.152023e-01 1.167695e-01 -4.799076e-02 6.752754e-03 2.928151e-01 2.967986e-01 < Transition dipole moment: 0 -> 45 -6.021443e-02 1.177052e-01 -5.374079e-03 1.323222e-01 -1.530499e-01 2.991768e-01 -1.365955e-02 3.363296e-01 < Transition dipole moment: 0 -> 46 4.024122e-03 3.850304e-04 -9.755381e-04 4.158543e-03 1.022830e-02 9.786499e-04 -2.479571e-03 1.056996e-02 < Transition dipole moment: 0 -> 47 -1.174949e-02 -2.734153e-04 1.795971e-04 1.175404e-02 -2.986423e-02 -6.949524e-04 4.564903e-04 2.987580e-02 < Transition dipole moment: 0 -> 48 7.676390e-01 -3.524963e-03 2.426462e-03 7.676509e-01 1.951144e+00 -8.959564e-03 6.167453e-03 1.951174e+00 < Transition dipole moment: 0 -> 49 7.085180e-03 6.031855e-03 2.354952e-03 9.598378e-03 1.800874e-02 1.533145e-02 5.985692e-03 2.439665e-02 < < < ********** DONE: MNDO-CIS ********** < < < Energies: < | kind | [a.u.] | [eV] | < Core kinetic: 1.274281e-04 3.467523e-03 < Core repulsion: 2.207065e+01 6.005778e+02 < Electronic < (inc. core rep.): -1.225103e+01 -3.333703e+02 < Total: -1.225091e+01 -3.333668e+02 < Error: 2.892434e-07 7.870777e-06 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 1.406618e-04 3.775010e-02 -4.934772e-06 7.443501e-05 1.997649e-02 -2.611369e-06 < Atom coordinates: 1 C 2.822721e+00 -2.832322e-02 3.777949e-03 1.493720e+00 -1.498800e-02 1.999204e-03 < Atom coordinates: 2 H -6.619959e-01 1.968196e+00 1.873466e-03 -3.503132e-01 1.041524e+00 9.913957e-04 < Atom coordinates: 3 H -6.959788e-01 -9.837309e-01 -1.738732e+00 -3.682961e-01 -5.205680e-01 -9.200974e-01 < Atom coordinates: 4 H -6.996512e-01 -9.843774e-01 1.704054e+00 -3.702394e-01 -5.209101e-01 9.017468e-01 < Atom coordinates: 5 H 3.500092e+00 9.828735e-01 -1.702487e+00 1.852169e+00 5.201143e-01 -9.009173e-01 < Atom coordinates: 6 H 3.458708e+00 9.904512e-01 1.720071e+00 1.830269e+00 5.241242e-01 9.102226e-01 < Atom coordinates: 7 H 3.515418e+00 -1.966161e+00 -1.021027e-05 1.860279e+00 -1.040447e+00 -5.403042e-06 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.409688e+00 4.008517e-03 9.965592e-04 7.459748e-01 2.121216e-03 5.273564e-04 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04 < < | i-th | atom type | px[a.u.] | py[a.u.] | pz[a.u.] | | px[u] | py[u] | pz[u] | [u] = [(g/Mol)*(angst/fs)] < Atom momenta: 0 C 7.146442e-03 -2.254433e-03 -2.506201e-04 5.954679e-01 -1.878476e-01 -2.088259e-02 < Atom momenta: 1 C -7.696313e-03 1.151303e-03 -7.616835e-05 -6.412852e-01 9.593084e-02 -6.346628e-03 < Atom momenta: 2 H -2.520426e-03 3.410734e-03 -6.921351e-05 -2.100112e-01 2.841949e-01 -5.767125e-03 < Atom momenta: 3 H -1.579448e-03 -5.461289e-04 -7.826218e-04 -1.316055e-01 -4.550547e-02 -6.521094e-02 < Atom momenta: 4 H -1.928104e-03 -8.848130e-04 1.179667e-03 -1.606567e-01 -7.372588e-02 9.829417e-02 < Atom momenta: 5 H 2.164143e-03 9.183196e-04 -1.746888e-03 1.803244e-01 7.651778e-02 -1.455572e-01 < Atom momenta: 6 H 2.168159e-03 9.981189e-04 1.789362e-03 1.806590e-01 8.316695e-02 1.490963e-01 < Atom momenta: 7 H 2.245547e-03 -2.793101e-03 -4.351710e-05 1.871073e-01 -2.327315e-01 -3.626006e-03 < < Time in [fs]: 0.250000 < ========== DONE: MD step 5 < ********** DONE: Molecular dynamics ********** > Error in mndo::Mndo::DoSCF: SCF did not met convergence criterion. maxIterationsSCF=50 > > key value pairs: > backtrace: > ../src/molds(+0x2a18f) [0x559ea1bc518f] > ../src/molds(+0x2a302) [0x559ea1bc5302] > ../src/molds(+0x1edc5) [0x559ea1bb9dc5] > ../src/molds(+0xdbbcd) [0x559ea1c76bcd] > ../src/molds(+0xf305a) [0x559ea1c8e05a] > ../src/molds(+0xf3640) [0x559ea1c8e640] > ../src/molds(+0x29292) [0x559ea1bc4292] > /lib/x86_64-linux-gnu/libc.so.6(__libc_start_main+0xea) [0x7f2e2449ed0a] > ../src/molds(+0x2939a) [0x559ea1bc439a] < >>>>> The MolDS finished normally! <<<<< > >>>>> The MolDS finished abnormally.............. <<<<< MPI processes: 1 MKL_NUM_THREADS:2 OMP_NUM_THREADS:2 command: ../src/molds < c2h6_mndo_directCIS_singlet_force.in > temp.dat command: diff c2h6_mndo_directCIS_singlet_force.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < < < < MNDO-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.315630e+00 -3.580040e+01 < Energy of MO: 1 occ -9.012459e-01 -2.452434e+01 < Energy of MO: 2 occ -5.665117e-01 -1.541569e+01 < Energy of MO: 3 occ -5.600988e-01 -1.524119e+01 < Energy of MO: 4 occ -4.863008e-01 -1.323303e+01 < Energy of MO: 5 occ -4.692403e-01 -1.276878e+01 < Energy of MO: 6 occ -4.631586e-01 -1.260329e+01 < Energy of MO: 7 unocc 1.376577e-01 3.745888e+00 < Energy of MO: 8 unocc 1.425368e-01 3.878655e+00 < Energy of MO: 9 unocc 1.581580e-01 4.303733e+00 < Energy of MO: 10 unocc 1.722615e-01 4.687511e+00 < Energy of MO: 11 unocc 1.780244e-01 4.844330e+00 < Energy of MO: 12 unocc 2.129567e-01 5.794894e+00 < Energy of MO: 13 unocc 2.198782e-01 5.983239e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.255203e+01 -3.415609e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.207380e+01 6.006635e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -1.995847e-02 -3.192655e-02 -1.222776e-02 3.958742e-02 -5.072938e-02 -8.114922e-02 -3.107987e-02 1.006212e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 7.728444e-03 -2.059097e-02 1.916641e-03 2.207692e-02 1.964375e-02 -5.233704e-02 4.871616e-03 5.611395e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -2.768691e-02 -1.133558e-02 -1.414440e-02 3.309267e-02 -7.037313e-02 -2.881219e-02 -3.595149e-02 8.411319e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 1.051891e-02 < Mulliken charge(SCF): 0 1 C 4.000000e+00 1.158409e-02 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.415141e-04 < Mulliken charge(SCF): 0 3 H 1.000000e+00 -7.292748e-03 < Mulliken charge(SCF): 0 4 H 1.000000e+00 -5.764821e-03 < Mulliken charge(SCF): 0 5 H 1.000000e+00 -5.526590e-03 < Mulliken charge(SCF): 0 6 H 1.000000e+00 -5.926177e-03 < Mulliken charge(SCF): 0 7 H 1.000000e+00 1.465817e-03 < < | [a.u.] | [Kcal/mol] | < Heats of formation: -2.736798e-02 -1.717367e+01 < < ********** DONE: MNDO-SCF ********** < < < ********** START: MNDO-CIS ********** < ----------- START: Calculation of the CIS matrix ----------- < ----------- DONE: Calculation of the CIS matrix ----------- < < ====== START: Direct-CIS ===== < < ====== DONE: Direct-CIS ===== < < < | i-th | e[a.u.] | e[eV] | dominant eigenvector coefficients (occ. -> vir.) | < Excitation energies: 1 3.011267e-01 8.194141e+00 6.653826e-01 (6 -> 7) < Excitation energies: 2 3.326270e-01 9.051315e+00 5.822900e-01 (5 -> 7) < Excitation energies: 3 3.369532e-01 9.169038e+00 3.906342e-01 (6 -> 10) < Excitation energies: 4 3.393677e-01 9.234738e+00 4.965736e-01 (6 -> 8) < Excitation energies: 5 3.395975e-01 9.240993e+00 3.882422e-01 (6 -> 9) < Excitation energies: 6 3.412425e-01 9.285754e+00 -5.484816e-01 (6 -> 10) < Excitation energies: 7 3.418933e-01 9.303464e+00 5.579557e-01 (5 -> 9) < Excitation energies: 8 3.423549e-01 9.316026e+00 5.991176e-01 (5 -> 7) < Excitation energies: 9 3.479466e-01 9.468185e+00 5.711426e-01 (4 -> 9) < Excitation energies: 10 3.516116e-01 9.567916e+00 -6.599955e-01 (5 -> 11) < Excitation energies: 11 3.553193e-01 9.668806e+00 7.318305e-01 (4 -> 7) < Excitation energies: 12 3.586735e-01 9.760082e+00 -4.618421e-01 (5 -> 9) < Excitation energies: 13 3.591264e-01 9.772405e+00 5.257466e-01 (6 -> 11) < Excitation energies: 14 3.736993e-01 1.016896e+01 8.979543e-01 (4 -> 10) < Excitation energies: 15 3.740045e-01 1.017726e+01 7.641536e-01 (4 -> 11) < Excitation energies: 16 3.934360e-01 1.070602e+01 6.728356e-01 (6 -> 12) < Excitation energies: 17 3.947604e-01 1.074206e+01 6.318132e-01 (5 -> 12) < Excitation energies: 18 4.020398e-01 1.094015e+01 8.509302e-01 (6 -> 13) < Excitation energies: 19 4.068884e-01 1.107209e+01 8.008212e-01 (5 -> 13) < Excitation energies: 20 4.129235e-01 1.123631e+01 -7.989012e-01 (4 -> 13) < Excitation energies: 21 4.332781e-01 1.179019e+01 8.812789e-01 (4 -> 12) < Excitation energies: 22 4.490127e-01 1.221835e+01 6.679468e-01 (3 -> 9) < Excitation energies: 23 4.536810e-01 1.234539e+01 6.165123e-01 (2 -> 9) < Excitation energies: 24 4.593846e-01 1.250059e+01 8.477829e-01 (3 -> 7) < Excitation energies: 25 4.626100e-01 1.258836e+01 7.263365e-01 (3 -> 8) < Excitation energies: 26 4.651862e-01 1.265846e+01 7.653383e-01 (2 -> 7) < Excitation energies: 27 4.721316e-01 1.284746e+01 8.039394e-01 (2 -> 8) < Excitation energies: 28 4.817796e-01 1.311000e+01 9.093485e-01 (3 -> 10) < Excitation energies: 29 4.852509e-01 1.320445e+01 7.022122e-01 (3 -> 11) < Excitation energies: 30 4.908436e-01 1.335664e+01 7.016672e-01 (2 -> 10) < Excitation energies: 31 4.943882e-01 1.345310e+01 9.212115e-01 (2 -> 11) < Excitation energies: 32 5.278149e-01 1.436269e+01 8.144999e-01 (3 -> 13) < Excitation energies: 33 5.344688e-01 1.454375e+01 7.119911e-01 (2 -> 13) < Excitation energies: 34 5.358615e-01 1.458165e+01 8.298374e-01 (3 -> 12) < Excitation energies: 35 5.418551e-01 1.474475e+01 8.993310e-01 (2 -> 12) < Excitation energies: 36 7.737954e-01 2.105621e+01 9.867442e-01 (1 -> 7) < Excitation energies: 37 7.773760e-01 2.115365e+01 9.811282e-01 (1 -> 8) < Excitation energies: 38 7.959520e-01 2.165913e+01 9.737620e-01 (1 -> 9) < Excitation energies: 39 8.069113e-01 2.195735e+01 9.853436e-01 (1 -> 10) < Excitation energies: 40 8.111176e-01 2.207181e+01 9.827356e-01 (1 -> 11) < Excitation energies: 41 8.524795e-01 2.319733e+01 9.441049e-01 (1 -> 13) < Excitation energies: 42 8.579763e-01 2.334691e+01 9.494105e-01 (1 -> 12) < Excitation energies: 43 1.156902e+00 3.148117e+01 8.521422e-01 (0 -> 9) < Excitation energies: 44 1.182231e+00 3.217039e+01 9.879524e-01 (0 -> 7) < Excitation energies: 45 1.187374e+00 3.231035e+01 9.450683e-01 (0 -> 8) < Excitation energies: 46 1.209078e+00 3.290095e+01 9.933182e-01 (0 -> 10) < Excitation energies: 47 1.214460e+00 3.304739e+01 9.923907e-01 (0 -> 11) < Excitation energies: 48 1.251950e+00 3.406758e+01 8.966761e-01 (0 -> 13) < Excitation energies: 49 1.264508e+00 3.440929e+01 9.869124e-01 (0 -> 12) < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total dipole moment: 0 -1.995847e-02 -3.192655e-02 -1.222776e-02 3.958742e-02 -5.072938e-02 -8.114922e-02 -3.107987e-02 1.006212e-01 < Total dipole moment: 1 -6.026322e-03 -2.770573e-02 -7.716075e-03 2.938472e-02 -1.531739e-02 -7.042096e-02 -1.961231e-02 7.468853e-02 < Total dipole moment: 2 3.322221e-03 -2.399805e-02 -5.333043e-03 2.480695e-02 8.444245e-03 -6.099696e-02 -1.355525e-02 6.305299e-02 < Total dipole moment: 3 3.653621e-02 -1.860629e-02 2.103777e-03 4.105502e-02 9.286581e-02 -4.729249e-02 5.347268e-03 1.043515e-01 < Total dipole moment: 4 3.620669e-02 -2.106372e-02 2.930467e-04 4.188902e-02 9.202823e-02 -5.353864e-02 7.448506e-04 1.064713e-01 < Total dipole moment: 5 1.512764e-02 -2.217395e-02 -2.333096e-03 2.694388e-02 3.845063e-02 -5.636056e-02 -5.930140e-03 6.848453e-02 < Total dipole moment: 6 2.676559e-02 -1.917314e-02 -1.517795e-03 3.295922e-02 6.803136e-02 -4.873328e-02 -3.857852e-03 8.377399e-02 < Total dipole moment: 7 -8.192142e-03 -2.960778e-02 -7.725987e-03 3.167684e-02 -2.082235e-02 -7.525548e-02 -1.963751e-02 8.051452e-02 < Total dipole moment: 8 -3.691392e-02 -2.817138e-02 -1.265158e-02 4.812823e-02 -9.382585e-02 -7.160453e-02 -3.215711e-02 1.223298e-01 < Total dipole moment: 9 3.409517e-03 -3.392240e-02 -1.432582e-02 3.698085e-02 8.666130e-03 -8.622215e-02 -3.641261e-02 9.399596e-02 < Total dipole moment: 10 -4.597381e-02 -3.424075e-02 -8.768531e-03 5.799058e-02 -1.168538e-01 -8.703133e-02 -2.228739e-02 1.473974e-01 < Total dipole moment: 11 -1.802043e-02 -3.009482e-02 -1.318016e-02 3.747200e-02 -4.580338e-02 -7.649341e-02 -3.350063e-02 9.524434e-02 < Total dipole moment: 12 -4.887768e-03 -2.922452e-02 -7.294540e-03 3.051513e-02 -1.242347e-02 -7.428134e-02 -1.854087e-02 7.756174e-02 < Total dipole moment: 13 1.165314e-02 -2.674171e-02 -3.667489e-03 2.940009e-02 2.961933e-02 -6.797066e-02 -9.321828e-03 7.472758e-02 < Total dipole moment: 14 2.085400e-02 -2.663268e-02 -2.047896e-02 3.954209e-02 5.300558e-02 -6.769354e-02 -5.205234e-02 1.005060e-01 < Total dipole moment: 15 -1.991653e-02 -4.418243e-02 -8.452374e-03 4.919550e-02 -5.062278e-02 -1.123005e-01 -2.148380e-02 1.250425e-01 < Total dipole moment: 16 -1.910499e-02 -1.611953e-02 8.075904e-03 2.626900e-02 -4.856005e-02 -4.097177e-02 2.052691e-02 6.676914e-02 < Total dipole moment: 17 -4.645460e-02 -1.652726e-02 -6.985405e-03 4.979936e-02 -1.180758e-01 -4.200812e-02 -1.775513e-02 1.265774e-01 < Total dipole moment: 18 1.238301e-01 1.016073e-03 1.504038e-02 1.247443e-01 3.147449e-01 2.582601e-03 3.822883e-02 3.170685e-01 < Total dipole moment: 19 3.100935e-02 -1.469296e-02 -3.429399e-03 3.448512e-02 7.881793e-02 -3.734579e-02 -8.716665e-03 8.765246e-02 < Total dipole moment: 20 3.630239e-02 -2.367175e-02 -1.139943e-02 4.481252e-02 9.227148e-02 -6.016760e-02 -2.897446e-02 1.139021e-01 < Total dipole moment: 21 -9.723791e-02 -1.525704e-02 -9.059092e-03 9.884359e-02 -2.471542e-01 -3.877953e-02 -2.302592e-02 2.512354e-01 < Total dipole moment: 22 -7.082318e-02 -4.929485e-02 -6.069525e-03 8.650286e-02 -1.800146e-01 -1.252950e-01 -1.542720e-02 2.198684e-01 < Total dipole moment: 23 -6.235185e-03 -2.331833e-02 -2.129606e-02 3.218919e-02 -1.584826e-02 -5.926930e-02 -5.412919e-02 8.181679e-02 < Total dipole moment: 24 -1.330821e-01 -5.969129e-02 -2.496002e-02 1.479760e-01 -3.382609e-01 -1.517202e-01 -6.344205e-02 3.761175e-01 < Total dipole moment: 25 -7.651195e-02 -5.863066e-02 -1.705466e-02 9.789022e-02 -1.944740e-01 -1.490243e-01 -4.334862e-02 2.488122e-01 < Total dipole moment: 26 -7.299839e-02 -4.005414e-02 -3.275613e-02 8.947661e-02 -1.855434e-01 -1.018075e-01 -8.325779e-02 2.274269e-01 < Total dipole moment: 27 -1.279659e-02 -3.250343e-02 -2.585636e-02 4.346007e-02 -3.252571e-02 -8.261551e-02 -6.572034e-02 1.104645e-01 < Total dipole moment: 28 -5.917547e-02 -5.124542e-02 -1.780036e-02 8.027877e-02 -1.504091e-01 -1.302529e-01 -4.524402e-02 2.040483e-01 < Total dipole moment: 29 -5.032181e-02 -5.031005e-02 -1.868151e-02 7.356891e-02 -1.279053e-01 -1.278754e-01 -4.748368e-02 1.869936e-01 < Total dipole moment: 30 -3.031366e-02 -4.281142e-02 -1.994426e-02 5.612049e-02 -7.704965e-02 -1.088158e-01 -5.069325e-02 1.426441e-01 < Total dipole moment: 31 -2.404674e-02 -4.167180e-02 -2.078058e-02 5.240817e-02 -6.112073e-02 -1.059192e-01 -5.281897e-02 1.332083e-01 < Total dipole moment: 32 -3.993297e-02 -4.285911e-02 -3.203376e-03 5.866692e-02 -1.014995e-01 -1.089370e-01 -8.142171e-03 1.491165e-01 < Total dipole moment: 33 -1.460512e-02 -1.513680e-02 -1.602829e-02 2.644500e-02 -3.712251e-02 -3.847391e-02 -4.073986e-02 6.721651e-02 < Total dipole moment: 34 -1.316545e-01 -3.482224e-02 -7.636538e-03 1.363958e-01 -3.346324e-01 -8.850932e-02 -1.941015e-02 3.466836e-01 < Total dipole moment: 35 -7.925353e-02 -4.845465e-03 -1.982648e-02 8.183942e-02 -2.014424e-01 -1.231594e-02 -5.039390e-02 2.080151e-01 < Total dipole moment: 36 -7.244637e-02 -5.805915e-02 -3.669878e-02 9.983057e-02 -1.841403e-01 -1.475717e-01 -9.327902e-02 2.537440e-01 < Total dipole moment: 37 1.048624e-02 -5.819467e-02 -2.177050e-02 6.301218e-02 2.665336e-02 -1.479161e-01 -5.533509e-02 1.601610e-01 < Total dipole moment: 38 1.996066e-02 -4.728268e-02 -1.511507e-02 5.350276e-02 5.073494e-02 -1.201806e-01 -3.841868e-02 1.359905e-01 < Total dipole moment: 39 5.902616e-02 -3.515478e-02 -2.310073e-02 7.248165e-02 1.500296e-01 -8.935454e-02 -5.871622e-02 1.842300e-01 < Total dipole moment: 40 -5.569865e-03 -6.523708e-02 -1.138547e-02 6.645697e-02 -1.415719e-02 -1.658161e-01 -2.893900e-02 1.689168e-01 < Total dipole moment: 41 7.824153e-02 -3.127040e-02 -1.166124e-02 8.506209e-02 1.988702e-01 -7.948144e-02 -2.963993e-02 2.162063e-01 < Total dipole moment: 42 -7.260845e-02 -2.727878e-02 -1.239708e-02 7.854811e-02 -1.845523e-01 -6.933575e-02 -3.151024e-02 1.996494e-01 < Total dipole moment: 43 -2.653771e-02 -5.921205e-02 -2.229692e-02 6.861101e-02 -6.745214e-02 -1.505021e-01 -5.667314e-02 1.743918e-01 < Total dipole moment: 44 -1.288704e-01 -7.185995e-02 -4.392073e-02 1.539496e-01 -3.275560e-01 -1.826498e-01 -1.116354e-01 3.913009e-01 < Total dipole moment: 45 -4.426402e-02 -7.094501e-02 -2.840219e-02 8.831298e-02 -1.125080e-01 -1.803243e-01 -7.219119e-02 2.244693e-01 < Total dipole moment: 46 4.572724e-03 -4.854419e-02 -3.024851e-02 5.737962e-02 1.162271e-02 -1.233871e-01 -7.688407e-02 1.458445e-01 < Total dipole moment: 47 -6.142957e-02 -7.920072e-02 -1.832626e-02 1.018931e-01 -1.561384e-01 -2.013082e-01 -4.658073e-02 2.589864e-01 < Total dipole moment: 48 2.163605e-02 -4.750911e-02 -1.927178e-02 5.564742e-02 5.499336e-02 -1.207561e-01 -4.898398e-02 1.414417e-01 < Total dipole moment: 49 -1.404085e-01 -4.015166e-02 -1.945947e-02 1.473274e-01 -3.568828e-01 -1.020554e-01 -4.946104e-02 3.744690e-01 < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic dipole moment: 0 7.728444e-03 -2.059097e-02 1.916641e-03 2.207692e-02 1.964375e-02 -5.233704e-02 4.871616e-03 5.611395e-02 < Electronic dipole moment: 1 2.166059e-02 -1.637015e-02 6.428326e-03 2.790137e-02 5.505574e-02 -4.160878e-02 1.633918e-02 7.091822e-02 < Electronic dipole moment: 2 3.100913e-02 -1.266246e-02 8.811358e-03 3.463444e-02 7.881737e-02 -3.218478e-02 2.239624e-02 8.803198e-02 < Electronic dipole moment: 3 6.422313e-02 -7.270710e-03 1.624818e-02 6.664440e-02 1.632389e-01 -1.848030e-02 4.129876e-02 1.693932e-01 < Electronic dipole moment: 4 6.389360e-02 -9.728132e-03 1.443745e-02 6.622287e-02 1.624014e-01 -2.472645e-02 3.669634e-02 1.683218e-01 < Electronic dipole moment: 5 4.281455e-02 -1.083836e-02 1.181130e-02 4.571720e-02 1.088238e-01 -2.754838e-02 3.002135e-02 1.162016e-01 < Electronic dipole moment: 6 5.445250e-02 -7.837560e-03 1.262661e-02 5.644407e-02 1.384045e-01 -1.992109e-02 3.209364e-02 1.434666e-01 < Electronic dipole moment: 7 1.949477e-02 -1.827219e-02 6.418414e-03 2.747936e-02 4.955077e-02 -4.644329e-02 1.631398e-02 6.984558e-02 < Electronic dipole moment: 8 -9.227008e-03 -1.683580e-02 1.492825e-03 1.925644e-02 -2.345272e-02 -4.279234e-02 3.794383e-03 4.894499e-02 < Electronic dipole moment: 9 3.109643e-02 -2.258681e-02 -1.814193e-04 3.843416e-02 7.903926e-02 -5.740997e-02 -4.611221e-04 9.768992e-02 < Electronic dipole moment: 10 -1.828690e-02 -2.290517e-02 5.375870e-03 2.979861e-02 -4.648067e-02 -5.821914e-02 1.366410e-02 7.574054e-02 < Electronic dipole moment: 11 9.666482e-03 -1.875923e-02 9.642425e-04 2.112533e-02 2.456975e-02 -4.768123e-02 2.450860e-03 5.369524e-02 < Electronic dipole moment: 12 2.279914e-02 -1.788894e-02 6.849861e-03 2.977811e-02 5.794966e-02 -4.546915e-02 1.741061e-02 7.568842e-02 < Electronic dipole moment: 13 3.934005e-02 -1.540612e-02 1.047691e-02 4.352877e-02 9.999246e-02 -3.915847e-02 2.662966e-02 1.106391e-01 < Electronic dipole moment: 14 4.854091e-02 -1.529710e-02 -6.334560e-03 5.128692e-02 1.233787e-01 -3.888136e-02 -1.610085e-02 1.303584e-01 < Electronic dipole moment: 15 7.770382e-03 -3.284684e-02 5.692027e-03 3.423000e-02 1.975035e-02 -8.348836e-02 1.446769e-02 8.700401e-02 < Electronic dipole moment: 16 8.581922e-03 -4.783947e-03 2.222031e-02 2.429563e-02 2.181307e-02 -1.215958e-02 5.647839e-02 6.175334e-02 < Electronic dipole moment: 17 -1.876769e-02 -5.191681e-03 7.158996e-03 2.074683e-02 -4.770272e-02 -1.319594e-02 1.819636e-02 5.273319e-02 < Electronic dipole moment: 18 1.515171e-01 1.235166e-02 2.918478e-02 1.547958e-01 3.851180e-01 3.139479e-02 7.418032e-02 3.934517e-01 < Electronic dipole moment: 19 5.869627e-02 -3.357377e-03 1.071500e-02 5.976065e-02 1.491911e-01 -8.533603e-03 2.723482e-02 1.518964e-01 < Electronic dipole moment: 20 6.398930e-02 -1.233617e-02 2.744975e-03 6.522535e-02 1.626446e-01 -3.135541e-02 6.977031e-03 1.657863e-01 < Electronic dipole moment: 21 -6.955100e-02 -3.921452e-03 5.085309e-03 6.984683e-02 -1.767810e-01 -9.967339e-03 1.292557e-02 1.775330e-01 < Electronic dipole moment: 22 -4.313627e-02 -3.795927e-02 8.074876e-03 5.802454e-02 -1.096415e-01 -9.648285e-02 2.052429e-02 1.474837e-01 < Electronic dipole moment: 23 2.145173e-02 -1.198275e-02 -7.151657e-03 2.559119e-02 5.452486e-02 -3.045712e-02 -1.817770e-02 6.504633e-02 < Electronic dipole moment: 24 -1.053952e-01 -4.835571e-02 -1.081562e-02 1.164620e-01 -2.678878e-01 -1.229080e-01 -2.749056e-02 2.960169e-01 < Electronic dipole moment: 25 -4.882504e-02 -4.729508e-02 -2.910255e-03 6.803807e-02 -1.241009e-01 -1.202121e-01 -7.397132e-03 1.729355e-01 < Electronic dipole moment: 26 -4.531148e-02 -2.871856e-02 -1.861173e-02 5.678276e-02 -1.151703e-01 -7.299531e-02 -4.730630e-02 1.443274e-01 < Electronic dipole moment: 27 1.489032e-02 -2.116785e-02 -1.171196e-02 2.840721e-02 3.784742e-02 -5.380332e-02 -2.976885e-02 7.220394e-02 < Electronic dipole moment: 28 -3.148855e-02 -3.990983e-02 -3.655963e-03 5.096754e-02 -8.003593e-02 -1.014407e-01 -9.292533e-03 1.295466e-01 < Electronic dipole moment: 29 -2.263490e-02 -3.897447e-02 -4.537111e-03 4.529827e-02 -5.753219e-02 -9.906324e-02 -1.153219e-02 1.151367e-01 < Electronic dipole moment: 30 -2.626746e-03 -3.147584e-02 -5.799855e-03 3.211334e-02 -6.676523e-03 -8.000362e-02 -1.474176e-02 8.162398e-02 < Electronic dipole moment: 31 3.640173e-03 -3.033621e-02 -6.636175e-03 3.126620e-02 9.252398e-03 -7.710698e-02 -1.686748e-02 7.947078e-02 < Electronic dipole moment: 32 -1.224606e-02 -3.152353e-02 1.094103e-02 3.554441e-02 -3.112638e-02 -8.012484e-02 2.780932e-02 9.034489e-02 < Electronic dipole moment: 33 1.308180e-02 -3.801214e-03 -1.883891e-03 1.375251e-02 3.325062e-02 -9.661723e-03 -4.788374e-03 3.495541e-02 < Electronic dipole moment: 34 -1.039676e-01 -2.348666e-02 6.507863e-03 1.067859e-01 -2.642593e-01 -5.969714e-02 1.654134e-02 2.714228e-01 < Electronic dipole moment: 35 -5.156662e-02 6.490119e-03 -5.682081e-03 5.228311e-02 -1.310693e-01 1.649624e-02 -1.444241e-02 1.328904e-01 < Electronic dipole moment: 36 -4.475946e-02 -4.672356e-02 -2.255438e-02 6.852153e-02 -1.137672e-01 -1.187595e-01 -5.732754e-02 1.741644e-01 < Electronic dipole moment: 37 3.817315e-02 -4.685908e-02 -7.626096e-03 6.091896e-02 9.702649e-02 -1.191039e-01 -1.938361e-02 1.548406e-01 < Electronic dipole moment: 38 4.764757e-02 -3.594710e-02 -9.706673e-04 5.969445e-02 1.211081e-01 -9.136843e-02 -2.467191e-03 1.517282e-01 < Electronic dipole moment: 39 8.671307e-02 -2.381919e-02 -8.956332e-03 9.036995e-02 2.204027e-01 -6.054236e-02 -2.276473e-02 2.296975e-01 < Electronic dipole moment: 40 2.211705e-02 -5.390149e-02 2.758926e-03 5.832792e-02 5.621594e-02 -1.370040e-01 7.012492e-03 1.482548e-01 < Electronic dipole moment: 41 1.059284e-01 -1.993482e-02 2.483158e-03 1.078165e-01 2.692433e-01 -5.066926e-02 6.311560e-03 2.740423e-01 < Electronic dipole moment: 42 -4.492154e-02 -1.594319e-02 1.747321e-03 4.769888e-02 -1.141792e-01 -4.052357e-02 4.441247e-03 1.212385e-01 < Electronic dipole moment: 43 1.149204e-03 -4.787647e-02 -8.152523e-03 4.857922e-02 2.920985e-03 -1.216899e-01 -2.072165e-02 1.234761e-01 < Electronic dipole moment: 44 -1.011835e-01 -6.052437e-02 -2.977633e-02 1.216057e-01 -2.571829e-01 -1.538376e-01 -7.568390e-02 3.090908e-01 < Electronic dipole moment: 45 -1.657711e-02 -5.960942e-02 -1.425779e-02 6.349306e-02 -4.213482e-02 -1.515121e-01 -3.623970e-02 1.613833e-01 < Electronic dipole moment: 46 3.225964e-02 -3.720861e-02 -1.610411e-02 5.181223e-02 8.199584e-02 -9.457487e-02 -4.093258e-02 1.316936e-01 < Electronic dipole moment: 47 -3.374265e-02 -6.786513e-02 -4.181863e-03 7.590607e-02 -8.576529e-02 -1.724960e-01 -1.062924e-02 1.929340e-01 < Electronic dipole moment: 48 4.932296e-02 -3.617353e-02 -5.127374e-03 6.138052e-02 1.253665e-01 -9.194396e-02 -1.303249e-02 1.560138e-01 < Electronic dipole moment: 49 -1.127216e-01 -2.881608e-02 -5.315066e-03 1.164679e-01 -2.865097e-01 -7.324318e-02 -1.350955e-02 2.960319e-01 < < | from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Transition dipole moment: 0 -> 1 -2.360387e-01 -2.256699e-01 -4.342440e-02 3.294342e-01 -5.999508e-01 -5.735959e-01 -1.103738e-01 8.373384e-01 < Transition dipole moment: 0 -> 2 -4.875575e-02 -3.176503e-02 -5.235533e-02 7.827656e-02 -1.239248e-01 -8.073866e-02 -1.330740e-01 1.989592e-01 < Transition dipole moment: 0 -> 3 2.744887e-01 2.689792e-01 7.443261e-01 8.376844e-01 6.976807e-01 6.836770e-01 1.891889e+00 2.129182e+00 < Transition dipole moment: 0 -> 4 3.996167e-01 5.793968e-01 -5.636635e-01 9.017266e-01 1.015725e+00 1.472680e+00 -1.432690e+00 2.291961e+00 < Transition dipole moment: 0 -> 5 4.877005e-01 4.122252e-01 1.006981e-01 6.464684e-01 1.239611e+00 1.047772e+00 2.559490e-01 1.643159e+00 < Transition dipole moment: 0 -> 6 3.355234e-01 3.723608e-01 -2.518488e-01 5.609423e-01 8.528156e-01 9.464469e-01 -6.401358e-01 1.425773e+00 < Transition dipole moment: 0 -> 7 6.632080e-02 -3.983251e-01 -6.828335e-01 7.932988e-01 1.685707e-01 -1.012442e+00 -1.735590e+00 2.016365e+00 < Transition dipole moment: 0 -> 8 -1.583529e-01 1.902825e-02 -1.090962e+00 1.102559e+00 -4.024930e-01 4.836501e-02 -2.772951e+00 2.802427e+00 < Transition dipole moment: 0 -> 9 1.401469e+00 -5.990980e-01 -9.663070e-02 1.527211e+00 3.562181e+00 -1.522755e+00 -2.456108e-01 3.881783e+00 < Transition dipole moment: 0 -> 10 5.665600e-02 -5.238240e-03 -9.074267e-02 1.071054e-01 1.440052e-01 -1.331428e-02 -2.306449e-01 2.722349e-01 < Transition dipole moment: 0 -> 11 -1.214588e-01 1.677669e-01 -5.925346e-01 6.276904e-01 -3.087174e-01 4.264210e-01 -1.506073e+00 1.595430e+00 < Transition dipole moment: 0 -> 12 1.794251e-01 1.052361e+00 -5.155568e-03 1.067559e+00 4.560532e-01 2.674835e+00 -1.310415e-02 2.713466e+00 < Transition dipole moment: 0 -> 13 -1.125155e-01 -7.193078e-01 3.494532e-02 7.288927e-01 -2.859860e-01 -1.828298e+00 8.882217e-02 1.852661e+00 < Transition dipole moment: 0 -> 14 5.853659e-03 -2.196325e-02 7.292479e-04 2.274162e-02 1.487852e-02 -5.582502e-02 1.853564e-03 5.780346e-02 < Transition dipole moment: 0 -> 15 -4.714417e-03 -2.031786e-02 1.904090e-02 2.824177e-02 -1.198286e-02 -5.164287e-02 4.839716e-02 7.178342e-02 < Transition dipole moment: 0 -> 16 -3.144012e-03 2.595708e-02 3.117561e-03 2.633200e-02 -7.991283e-03 6.597634e-02 7.924051e-03 6.692928e-02 < Transition dipole moment: 0 -> 17 5.716681e-03 -3.902989e-02 1.927063e-02 4.390183e-02 1.453036e-02 -9.920411e-02 4.898107e-02 1.115873e-01 < Transition dipole moment: 0 -> 18 1.217759e-02 4.431777e-02 5.355387e-01 5.375073e-01 3.095236e-02 1.126446e-01 1.361204e+00 1.366208e+00 < Transition dipole moment: 0 -> 19 1.834014e-01 3.809597e-01 -6.849096e-02 4.283193e-01 4.661599e-01 9.683032e-01 -1.740867e-01 1.088679e+00 < Transition dipole moment: 0 -> 20 -4.301625e-01 3.593323e-01 3.918252e-02 5.618672e-01 -1.093364e+00 9.133318e-01 9.959205e-02 1.428124e+00 < Transition dipole moment: 0 -> 21 1.154782e-02 -1.003148e-02 -3.862933e-03 1.577673e-02 2.935165e-02 -2.549748e-02 -9.818599e-03 4.010044e-02 < Transition dipole moment: 0 -> 22 -7.588915e-03 4.051621e-03 5.564166e-03 1.024535e-02 -1.928910e-02 1.029820e-02 1.414270e-02 2.604109e-02 < Transition dipole moment: 0 -> 23 -1.116728e-02 8.656840e-03 9.517955e-05 1.413004e-02 -2.838440e-02 2.200350e-02 2.419223e-04 3.591499e-02 < Transition dipole moment: 0 -> 24 -5.015880e-03 -3.864287e-04 8.021159e-03 9.468229e-03 -1.274910e-02 -9.822039e-04 2.038776e-02 2.406584e-02 < Transition dipole moment: 0 -> 25 -2.631043e-03 1.489079e-02 -1.733266e-02 2.300172e-02 -6.687445e-03 3.784863e-02 -4.405523e-02 5.846455e-02 < Transition dipole moment: 0 -> 26 -1.126921e-03 -1.840420e-03 1.095856e-02 1.116903e-02 -2.864348e-03 -4.677881e-03 2.785389e-02 2.838884e-02 < Transition dipole moment: 0 -> 27 5.968013e-03 8.010661e-03 -4.444642e-03 1.093356e-02 1.516918e-02 2.036107e-02 -1.129716e-02 2.779034e-02 < Transition dipole moment: 0 -> 28 2.808319e-01 -2.425276e-01 -3.630171e-02 3.728324e-01 7.138037e-01 -6.164438e-01 -9.226977e-02 9.476457e-01 < Transition dipole moment: 0 -> 29 1.950166e-02 -1.269593e-02 3.578731e-02 4.268762e-02 4.956829e-02 -3.226983e-02 9.096228e-02 1.085011e-01 < Transition dipole moment: 0 -> 30 -1.409800e-03 1.685658e-02 -4.273780e-01 4.277126e-01 -3.583354e-03 4.284517e-02 -1.086287e+00 1.087137e+00 < Transition dipole moment: 0 -> 31 -1.729818e-01 -2.439997e-01 -2.899172e-02 3.004980e-01 -4.396759e-01 -6.201854e-01 -7.368961e-02 7.637899e-01 < Transition dipole moment: 0 -> 32 -5.047656e-03 3.107946e-02 8.308221e-02 8.884855e-02 -1.282986e-02 7.899612e-02 2.111739e-01 2.258305e-01 < Transition dipole moment: 0 -> 33 -1.296065e-02 -4.580800e-02 2.501642e-01 2.546536e-01 -3.294268e-02 -1.164323e-01 6.358541e-01 6.472651e-01 < Transition dipole moment: 0 -> 34 1.006160e-02 2.497045e-02 4.982753e-01 4.990021e-01 2.557404e-02 6.346858e-02 1.266490e+00 1.268337e+00 < Transition dipole moment: 0 -> 35 3.174155e-02 5.963399e-01 -8.384091e-03 5.972430e-01 8.067899e-02 1.515745e+00 -2.131024e-02 1.518040e+00 < Transition dipole moment: 0 -> 36 3.822274e-03 -1.521681e-03 -3.664966e-03 5.509743e-03 9.715254e-03 -3.867728e-03 -9.315417e-03 1.400437e-02 < Transition dipole moment: 0 -> 37 6.757494e-03 1.209955e-03 -1.531207e-03 7.033656e-03 1.717584e-02 3.075401e-03 -3.891941e-03 1.787777e-02 < Transition dipole moment: 0 -> 38 -1.340737e-03 5.242873e-03 3.600175e-03 6.499735e-03 -3.407814e-03 1.332606e-02 9.150735e-03 1.652068e-02 < Transition dipole moment: 0 -> 39 -5.562954e-03 5.139471e-03 1.094995e-01 1.097611e-01 -1.413962e-02 1.306323e-02 2.783199e-01 2.789849e-01 < Transition dipole moment: 0 -> 40 1.723193e-02 -9.195695e-02 2.772733e-03 9.359865e-02 4.379920e-02 -2.337313e-01 7.047587e-03 2.379041e-01 < Transition dipole moment: 0 -> 41 -1.134068e-01 2.071375e-03 -4.754686e-04 1.134267e-01 -2.882515e-01 5.264911e-03 -1.208521e-03 2.883021e-01 < Transition dipole moment: 0 -> 42 6.425130e-01 -1.431233e-02 -2.199972e-03 6.426762e-01 1.633106e+00 -3.637832e-02 -5.591773e-03 1.633520e+00 < Transition dipole moment: 0 -> 43 4.552986e-01 7.378789e-03 4.591023e-03 4.553815e-01 1.157254e+00 1.875502e-02 1.166922e-02 1.157465e+00 < Transition dipole moment: 0 -> 44 -1.891843e-02 2.693964e-03 1.152171e-01 1.167910e-01 -4.808586e-02 6.847374e-03 2.928526e-01 2.968532e-01 < Transition dipole moment: 0 -> 45 -6.041973e-02 1.177252e-01 -5.404825e-03 1.324348e-01 -1.535717e-01 2.992278e-01 -1.373770e-02 3.366159e-01 < Transition dipole moment: 0 -> 46 4.070836e-03 3.936023e-04 -9.592921e-04 4.200817e-03 1.034703e-02 1.000437e-03 -2.438278e-03 1.067742e-02 < Transition dipole moment: 0 -> 47 -1.192601e-02 -2.635007e-04 1.776155e-04 1.193024e-02 -3.031289e-02 -6.697522e-04 4.514536e-04 3.032365e-02 < Transition dipole moment: 0 -> 48 7.676737e-01 -3.526627e-03 2.422755e-03 7.676856e-01 1.951232e+00 -8.963793e-03 6.158030e-03 1.951263e+00 < Transition dipole moment: 0 -> 49 7.232074e-03 6.059602e-03 2.367865e-03 9.727716e-03 1.838210e-02 1.540197e-02 6.018514e-03 2.472539e-02 < < < ********** DONE: MNDO-CIS ********** < < < < ========= Initial conditions < Energies: < | kind | [a.u.] | [eV] | < Core kinetic: 0.000000e+00 0.000000e+00 < Core repulsion: 2.207380e+01 6.006635e+02 < Electronic < (inc. core rep.): -1.225091e+01 -3.333668e+02 < Total: -1.225091e+01 -3.333668e+02 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 0.000000e+00 3.779452e-02 0.000000e+00 0.000000e+00 2.000000e-02 0.000000e+00 < Atom coordinates: 1 C 2.822873e+00 -2.834589e-02 3.779452e-03 1.493800e+00 -1.500000e-02 2.000000e-03 < Atom coordinates: 2 H -6.614042e-01 1.967394e+00 1.889726e-03 -3.500000e-01 1.041100e+00 1.000000e-03 < Atom coordinates: 3 H -6.956082e-01 -9.836025e-01 -1.738548e+00 -3.681000e-01 -5.205000e-01 -9.200000e-01 < Atom coordinates: 4 H -6.991987e-01 -9.841694e-01 1.703777e+00 -3.700000e-01 -5.208000e-01 9.016000e-01 < Atom coordinates: 5 H 3.499584e+00 9.826576e-01 -1.702076e+00 1.851900e+00 5.200000e-01 -9.007000e-01 < Atom coordinates: 6 H 3.458199e+00 9.902165e-01 1.719651e+00 1.830000e+00 5.240000e-01 9.100000e-01 < Atom coordinates: 7 H 3.514891e+00 -1.965504e+00 0.000000e+00 1.860000e+00 -1.040100e+00 0.000000e+00 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.409688e+00 4.008514e-03 9.965583e-04 7.459748e-01 2.121214e-03 5.273559e-04 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04 < < | i-th | atom type | px[a.u.] | py[a.u.] | pz[a.u.] | | px[u] | py[u] | pz[u] | [u] = [(g/Mol)*(angst/fs)] < Atom momenta: 0 C 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 < Atom momenta: 1 C 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 < Atom momenta: 2 H 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 < Atom momenta: 3 H 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 < Atom momenta: 4 H 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 < Atom momenta: 5 H 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 < Atom momenta: 6 H 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 < Atom momenta: 7 H 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 < < < ========== START: MD step 1 < ********** START: MNDO-SCF ********** < | RMS density | DIIS error | DIIS on/off | damping on/off | < < < < MNDO-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.315622e+00 -3.580020e+01 < Energy of MO: 1 occ -9.012383e-01 -2.452414e+01 < Energy of MO: 2 occ -5.665074e-01 -1.541557e+01 < Energy of MO: 3 occ -5.600958e-01 -1.524110e+01 < Energy of MO: 4 occ -4.863018e-01 -1.323305e+01 < Energy of MO: 5 occ -4.692370e-01 -1.276869e+01 < Energy of MO: 6 occ -4.631557e-01 -1.260321e+01 < Energy of MO: 7 unocc 1.376545e-01 3.745799e+00 < Energy of MO: 8 unocc 1.425327e-01 3.878544e+00 < Energy of MO: 9 unocc 1.581578e-01 4.303728e+00 < Energy of MO: 10 unocc 1.722592e-01 4.687449e+00 < Energy of MO: 11 unocc 1.780212e-01 4.844243e+00 < Energy of MO: 12 unocc 2.129520e-01 5.794766e+00 < Energy of MO: 13 unocc 2.198746e-01 5.983140e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.255204e+01 -3.415610e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.207368e+01 6.006601e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -1.994820e-02 -3.191752e-02 -1.222404e-02 3.957380e-02 -5.070327e-02 -8.112626e-02 -3.107043e-02 1.005866e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 7.735282e-03 -2.058884e-02 1.918315e-03 2.207748e-02 1.966113e-02 -5.233163e-02 4.875870e-03 5.611536e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -2.768348e-02 -1.132868e-02 -1.414236e-02 3.308656e-02 -7.036440e-02 -2.879464e-02 -3.594630e-02 8.409766e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 1.051354e-02 < Mulliken charge(SCF): 0 1 C 4.000000e+00 1.158692e-02 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.428334e-04 < Mulliken charge(SCF): 0 3 H 1.000000e+00 -7.290961e-03 < Mulliken charge(SCF): 0 4 H 1.000000e+00 -5.763111e-03 < Mulliken charge(SCF): 0 5 H 1.000000e+00 -5.527249e-03 < Mulliken charge(SCF): 0 6 H 1.000000e+00 -5.926880e-03 < Mulliken charge(SCF): 0 7 H 1.000000e+00 1.464900e-03 < < | [a.u.] | [Kcal/mol] | < Heats of formation: -2.736965e-02 -1.717471e+01 < < ********** DONE: MNDO-SCF ********** < < < ********** START: MNDO-CIS ********** < ----------- START: Calculation of the CIS matrix ----------- < ----------- DONE: Calculation of the CIS matrix ----------- < < ====== START: Direct-CIS ===== < < ====== DONE: Direct-CIS ===== < < < | i-th | e[a.u.] | e[eV] | dominant eigenvector coefficients (occ. -> vir.) | < Excitation energies: 1 3.011230e-01 8.194039e+00 6.653853e-01 (6 -> 7) < Excitation energies: 2 3.326245e-01 9.051245e+00 5.823244e-01 (5 -> 7) < Excitation energies: 3 3.369505e-01 9.168962e+00 3.905371e-01 (6 -> 10) < Excitation energies: 4 3.393641e-01 9.234642e+00 4.969418e-01 (6 -> 8) < Excitation energies: 5 3.395945e-01 9.240911e+00 3.877586e-01 (6 -> 9) < Excitation energies: 6 3.412394e-01 9.285671e+00 -5.486303e-01 (6 -> 10) < Excitation energies: 7 3.418903e-01 9.303382e+00 5.576156e-01 (5 -> 9) < Excitation energies: 8 3.423506e-01 9.315908e+00 5.986861e-01 (5 -> 7) < Excitation energies: 9 3.479467e-01 9.468188e+00 5.712863e-01 (4 -> 9) < Excitation energies: 10 3.516067e-01 9.567783e+00 -6.600878e-01 (5 -> 11) < Excitation energies: 11 3.553170e-01 9.668746e+00 7.318258e-01 (4 -> 7) < Excitation energies: 12 3.586699e-01 9.759982e+00 -4.613163e-01 (5 -> 9) < Excitation energies: 13 3.591220e-01 9.772285e+00 5.250614e-01 (6 -> 11) < Excitation energies: 14 3.736983e-01 1.016893e+01 8.978336e-01 (4 -> 10) < Excitation energies: 15 3.740035e-01 1.017724e+01 7.640992e-01 (4 -> 11) < Excitation energies: 16 3.934305e-01 1.070587e+01 6.728679e-01 (6 -> 12) < Excitation energies: 17 3.947555e-01 1.074193e+01 6.318565e-01 (5 -> 12) < Excitation energies: 18 4.020346e-01 1.094000e+01 8.509369e-01 (6 -> 13) < Excitation energies: 19 4.068842e-01 1.107197e+01 8.008482e-01 (5 -> 13) < Excitation energies: 20 4.129202e-01 1.123622e+01 -7.989061e-01 (4 -> 13) < Excitation energies: 21 4.332757e-01 1.179013e+01 8.813295e-01 (4 -> 12) < Excitation energies: 22 4.490104e-01 1.221829e+01 6.679630e-01 (3 -> 9) < Excitation energies: 23 4.536778e-01 1.234530e+01 6.165102e-01 (2 -> 9) < Excitation energies: 24 4.593793e-01 1.250045e+01 8.477583e-01 (3 -> 7) < Excitation energies: 25 4.626035e-01 1.258818e+01 7.263632e-01 (3 -> 8) < Excitation energies: 26 4.651796e-01 1.265828e+01 7.653443e-01 (2 -> 7) < Excitation energies: 27 4.721242e-01 1.284726e+01 8.039561e-01 (2 -> 8) < Excitation energies: 28 4.817749e-01 1.310987e+01 9.093457e-01 (3 -> 10) < Excitation energies: 29 4.852450e-01 1.320429e+01 7.022028e-01 (3 -> 11) < Excitation energies: 30 4.908378e-01 1.335648e+01 7.016568e-01 (2 -> 10) < Excitation energies: 31 4.943816e-01 1.345292e+01 9.212080e-01 (2 -> 11) < Excitation energies: 32 5.278079e-01 1.436250e+01 8.144825e-01 (3 -> 13) < Excitation energies: 33 5.344609e-01 1.454354e+01 7.121282e-01 (2 -> 13) < Excitation energies: 34 5.358543e-01 1.458145e+01 8.299916e-01 (3 -> 12) < Excitation energies: 35 5.418471e-01 1.474453e+01 8.993504e-01 (2 -> 12) < Excitation energies: 36 7.737856e-01 2.105595e+01 9.867446e-01 (1 -> 7) < Excitation energies: 37 7.773655e-01 2.115336e+01 9.811342e-01 (1 -> 8) < Excitation energies: 38 7.959458e-01 2.165896e+01 9.737636e-01 (1 -> 9) < Excitation energies: 39 8.069024e-01 2.195711e+01 9.853436e-01 (1 -> 10) < Excitation energies: 40 8.111082e-01 2.207156e+01 9.827367e-01 (1 -> 11) < Excitation energies: 41 8.524692e-01 2.319705e+01 9.441343e-01 (1 -> 13) < Excitation energies: 42 8.579657e-01 2.334662e+01 9.494434e-01 (1 -> 12) < Excitation energies: 43 1.156896e+00 3.148098e+01 8.521524e-01 (0 -> 9) < Excitation energies: 44 1.182221e+00 3.217012e+01 9.879547e-01 (0 -> 7) < Excitation energies: 45 1.187363e+00 3.231005e+01 9.450980e-01 (0 -> 8) < Excitation energies: 46 1.209069e+00 3.290070e+01 9.933185e-01 (0 -> 10) < Excitation energies: 47 1.214450e+00 3.304712e+01 9.923916e-01 (0 -> 11) < Excitation energies: 48 1.251939e+00 3.406726e+01 8.966647e-01 (0 -> 13) < Excitation energies: 49 1.264497e+00 3.440898e+01 9.869205e-01 (0 -> 12) < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total dipole moment: 0 -1.994820e-02 -3.191752e-02 -1.222404e-02 3.957380e-02 -5.070327e-02 -8.112626e-02 -3.107043e-02 1.005866e-01 < Total dipole moment: 1 -6.014792e-03 -2.769792e-02 -7.712493e-03 2.937405e-02 -1.528808e-02 -7.040110e-02 -1.960321e-02 7.466141e-02 < Total dipole moment: 2 3.332035e-03 -2.399243e-02 -5.329376e-03 2.480204e-02 8.469191e-03 -6.098268e-02 -1.354592e-02 6.304051e-02 < Total dipole moment: 3 3.653300e-02 -1.860208e-02 2.103840e-03 4.105026e-02 9.285764e-02 -4.728179e-02 5.347429e-03 1.043394e-01 < Total dipole moment: 4 3.631263e-02 -2.104578e-02 3.073966e-04 4.197174e-02 9.229752e-02 -5.349305e-02 7.813243e-04 1.066815e-01 < Total dipole moment: 5 1.502458e-02 -2.217796e-02 -2.344970e-03 2.689049e-02 3.818868e-02 -5.637076e-02 -5.960321e-03 6.834883e-02 < Total dipole moment: 6 2.676133e-02 -1.916543e-02 -1.517707e-03 3.295126e-02 6.802052e-02 -4.871368e-02 -3.857628e-03 8.375377e-02 < Total dipole moment: 7 -8.182651e-03 -2.959203e-02 -7.721039e-03 3.165847e-02 -2.079823e-02 -7.521546e-02 -1.962493e-02 8.046782e-02 < Total dipole moment: 8 -3.689449e-02 -2.817239e-02 -1.264534e-02 4.811228e-02 -9.377646e-02 -7.160709e-02 -3.214124e-02 1.222892e-01 < Total dipole moment: 9 3.421552e-03 -3.391421e-02 -1.432279e-02 3.697327e-02 8.696720e-03 -8.620133e-02 -3.640490e-02 9.397670e-02 < Total dipole moment: 10 -4.595684e-02 -3.423237e-02 -8.763381e-03 5.797140e-02 -1.168107e-01 -8.701003e-02 -2.227430e-02 1.473486e-01 < Total dipole moment: 11 -1.800192e-02 -3.008789e-02 -1.317583e-02 3.745601e-02 -4.575634e-02 -7.647579e-02 -3.348962e-02 9.520370e-02 < Total dipole moment: 12 -4.797883e-03 -2.920572e-02 -7.270611e-03 3.047713e-02 -1.219501e-02 -7.423354e-02 -1.848005e-02 7.746515e-02 < Total dipole moment: 13 1.157064e-02 -2.674560e-02 -3.686947e-03 2.937347e-02 2.940964e-02 -6.798055e-02 -9.371286e-03 7.465992e-02 < Total dipole moment: 14 2.084869e-02 -2.663528e-02 -2.047100e-02 3.953692e-02 5.299209e-02 -6.770015e-02 -5.203211e-02 1.004928e-01 < Total dipole moment: 15 -1.989228e-02 -4.416879e-02 -8.454662e-03 4.917383e-02 -5.056114e-02 -1.122659e-01 -2.148961e-02 1.249874e-01 < Total dipole moment: 16 -1.907414e-02 -1.611451e-02 8.076504e-03 2.624367e-02 -4.848165e-02 -4.095901e-02 2.052843e-02 6.670477e-02 < Total dipole moment: 17 -4.643322e-02 -1.652376e-02 -6.982384e-03 4.977783e-02 -1.180215e-01 -4.199921e-02 -1.774745e-02 1.265226e-01 < Total dipole moment: 18 1.237880e-01 1.018548e-03 1.503762e-02 1.247022e-01 3.146378e-01 2.588892e-03 3.822182e-02 3.169615e-01 < Total dipole moment: 19 3.098241e-02 -1.468698e-02 -3.425060e-03 3.445792e-02 7.874945e-02 -3.733058e-02 -8.705636e-03 8.758332e-02 < Total dipole moment: 20 3.628406e-02 -2.366777e-02 -1.139624e-02 4.479476e-02 9.222490e-02 -6.015749e-02 -2.896636e-02 1.138569e-01 < Total dipole moment: 21 -9.717951e-02 -1.526115e-02 -9.057933e-03 9.878667e-02 -2.470057e-01 -3.878999e-02 -2.302297e-02 2.510907e-01 < Total dipole moment: 22 -7.080836e-02 -4.928399e-02 -6.067381e-03 8.648439e-02 -1.799769e-01 -1.252674e-01 -1.542175e-02 2.198214e-01 < Total dipole moment: 23 -6.238136e-03 -2.331068e-02 -2.129151e-02 3.218121e-02 -1.585576e-02 -5.924985e-02 -5.411762e-02 8.179650e-02 < Total dipole moment: 24 -1.330368e-01 -5.967516e-02 -2.495197e-02 1.479274e-01 -3.381459e-01 -1.516792e-01 -6.342161e-02 3.759940e-01 < Total dipole moment: 25 -7.648402e-02 -5.861640e-02 -1.704952e-02 9.785895e-02 -1.944030e-01 -1.489881e-01 -4.333556e-02 2.487327e-01 < Total dipole moment: 26 -7.297337e-02 -4.004182e-02 -3.274831e-02 8.944781e-02 -1.854798e-01 -1.017762e-01 -8.323791e-02 2.273537e-01 < Total dipole moment: 27 -1.278438e-02 -3.249133e-02 -2.585171e-02 4.344465e-02 -3.249466e-02 -8.258475e-02 -6.570850e-02 1.104253e-01 < Total dipole moment: 28 -5.916050e-02 -5.123438e-02 -1.779553e-02 8.025963e-02 -1.503710e-01 -1.302248e-01 -4.523174e-02 2.039997e-01 < Total dipole moment: 29 -5.030642e-02 -5.029541e-02 -1.867762e-02 7.354738e-02 -1.278662e-01 -1.278382e-01 -4.747379e-02 1.869388e-01 < Total dipole moment: 30 -3.030968e-02 -4.280080e-02 -1.993952e-02 5.610855e-02 -7.703953e-02 -1.087888e-01 -5.068122e-02 1.426137e-01 < Total dipole moment: 31 -2.404108e-02 -4.165747e-02 -2.077648e-02 5.239256e-02 -6.110634e-02 -1.058828e-01 -5.280856e-02 1.331686e-01 < Total dipole moment: 32 -3.994069e-02 -4.284826e-02 -3.200753e-03 5.866410e-02 -1.015191e-01 -1.089094e-01 -8.135505e-03 1.491093e-01 < Total dipole moment: 33 -1.454517e-02 -1.512136e-02 -1.602856e-02 2.640327e-02 -3.697015e-02 -3.843467e-02 -4.074056e-02 6.711042e-02 < Total dipole moment: 34 -1.316594e-01 -3.482668e-02 -7.629556e-03 1.364013e-01 -3.346450e-01 -8.852060e-02 -1.939240e-02 3.466976e-01 < Total dipole moment: 35 -7.921726e-02 -4.844531e-03 -1.982286e-02 8.180336e-02 -2.013502e-01 -1.231357e-02 -5.038468e-02 2.079234e-01 < Total dipole moment: 36 -7.241707e-02 -5.803955e-02 -3.668687e-02 9.979352e-02 -1.840659e-01 -1.475219e-01 -9.324875e-02 2.536499e-01 < Total dipole moment: 37 1.050028e-02 -5.817448e-02 -2.176470e-02 6.299387e-02 2.668904e-02 -1.478648e-01 -5.532035e-02 1.601145e-01 < Total dipole moment: 38 1.996086e-02 -4.726286e-02 -1.510924e-02 5.348367e-02 5.073546e-02 -1.201302e-01 -3.840387e-02 1.359420e-01 < Total dipole moment: 39 5.901531e-02 -3.514158e-02 -2.309451e-02 7.246443e-02 1.500020e-01 -8.932101e-02 -5.870040e-02 1.841863e-01 < Total dipole moment: 40 -5.564352e-03 -6.521459e-02 -1.138066e-02 6.643361e-02 -1.414318e-02 -1.657590e-01 -2.892677e-02 1.688574e-01 < Total dipole moment: 41 7.821218e-02 -3.125513e-02 -1.165580e-02 8.502874e-02 1.987956e-01 -7.944264e-02 -2.962609e-02 2.161215e-01 < Total dipole moment: 42 -7.256942e-02 -2.727071e-02 -1.239272e-02 7.850855e-02 -1.844531e-01 -6.931523e-02 -3.149916e-02 1.995489e-01 < Total dipole moment: 43 -2.652771e-02 -5.919170e-02 -2.229024e-02 6.858740e-02 -6.742672e-02 -1.504503e-01 -5.665615e-02 1.743318e-01 < Total dipole moment: 44 -1.288285e-01 -7.184005e-02 -4.390838e-02 1.539016e-01 -3.274494e-01 -1.825992e-01 -1.116040e-01 3.911790e-01 < Total dipole moment: 45 -4.423849e-02 -7.092502e-02 -2.839624e-02 8.828221e-02 -1.124430e-01 -1.802735e-01 -7.217605e-02 2.243910e-01 < Total dipole moment: 46 4.574442e-03 -4.853078e-02 -3.024182e-02 5.736488e-02 1.162708e-02 -1.233530e-01 -7.686707e-02 1.458070e-01 < Total dipole moment: 47 -6.141145e-02 -7.917780e-02 -1.832100e-02 1.018634e-01 -1.560924e-01 -2.012499e-01 -4.656735e-02 2.589109e-01 < Total dipole moment: 48 2.160974e-02 -4.749280e-02 -1.926589e-02 5.562124e-02 5.492649e-02 -1.207147e-01 -4.896902e-02 1.413751e-01 < Total dipole moment: 49 -1.403409e-01 -4.014432e-02 -1.945470e-02 1.472604e-01 -3.567111e-01 -1.020367e-01 -4.944893e-02 3.742986e-01 < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic dipole moment: 0 7.735282e-03 -2.058884e-02 1.918315e-03 2.207748e-02 1.966113e-02 -5.233163e-02 4.875870e-03 5.611536e-02 < Electronic dipole moment: 1 2.166869e-02 -1.636924e-02 6.429865e-03 2.790748e-02 5.507633e-02 -4.160647e-02 1.634309e-02 7.093375e-02 < Electronic dipole moment: 2 3.101552e-02 -1.266375e-02 8.812982e-03 3.464104e-02 7.883360e-02 -3.218804e-02 2.240037e-02 8.804875e-02 < Electronic dipole moment: 3 6.421648e-02 -7.273406e-03 1.624620e-02 6.663781e-02 1.632220e-01 -1.848716e-02 4.129373e-02 1.693764e-01 < Electronic dipole moment: 4 6.399611e-02 -9.717101e-03 1.444975e-02 6.632285e-02 1.626619e-01 -2.469841e-02 3.672762e-02 1.685759e-01 < Electronic dipole moment: 5 4.270806e-02 -1.084928e-02 1.179739e-02 4.561648e-02 1.085531e-01 -2.757612e-02 2.998598e-02 1.159456e-01 < Electronic dipole moment: 6 5.444481e-02 -7.836752e-03 1.262465e-02 5.643610e-02 1.383849e-01 -1.991904e-02 3.208867e-02 1.434463e-01 < Electronic dipole moment: 7 1.950083e-02 -1.826335e-02 6.421319e-03 2.747846e-02 4.956618e-02 -4.642082e-02 1.632137e-02 6.984329e-02 < Electronic dipole moment: 8 -9.211009e-03 -1.684371e-02 1.497023e-03 1.925602e-02 -2.341205e-02 -4.281246e-02 3.805053e-03 4.894394e-02 < Electronic dipole moment: 9 3.110503e-02 -2.258553e-02 -1.804295e-04 3.844037e-02 7.906112e-02 -5.740670e-02 -4.586062e-04 9.770568e-02 < Electronic dipole moment: 10 -1.827336e-02 -2.290369e-02 5.378977e-03 2.978973e-02 -4.644625e-02 -5.821540e-02 1.367200e-02 7.571797e-02 < Electronic dipole moment: 11 9.681557e-03 -1.875921e-02 9.665320e-04 2.113231e-02 2.460807e-02 -4.768116e-02 2.456680e-03 5.371299e-02 < Electronic dipole moment: 12 2.288560e-02 -1.787704e-02 6.871747e-03 2.984225e-02 5.816940e-02 -4.543891e-02 1.746624e-02 7.585145e-02 < Electronic dipole moment: 13 3.925412e-02 -1.541692e-02 1.045541e-02 4.344978e-02 9.977405e-02 -3.918592e-02 2.657501e-02 1.104383e-01 < Electronic dipole moment: 14 4.853217e-02 -1.530661e-02 -6.328644e-03 5.128075e-02 1.233565e-01 -3.890552e-02 -1.608581e-02 1.303427e-01 < Electronic dipole moment: 15 7.791202e-03 -3.284011e-02 5.687697e-03 3.422756e-02 1.980326e-02 -8.347125e-02 1.445669e-02 8.699779e-02 < Electronic dipole moment: 16 8.609337e-03 -4.785832e-03 2.221886e-02 2.430438e-02 2.188276e-02 -1.216437e-02 5.647473e-02 6.177558e-02 < Electronic dipole moment: 17 -1.874974e-02 -5.195078e-03 7.159975e-03 2.073178e-02 -4.765710e-02 -1.320457e-02 1.819884e-02 5.269495e-02 < Electronic dipole moment: 18 1.514715e-01 1.234723e-02 2.917998e-02 1.547499e-01 3.850022e-01 3.138353e-02 7.416812e-02 3.933352e-01 < Electronic dipole moment: 19 5.866589e-02 -3.358299e-03 1.071730e-02 5.973128e-02 1.491139e-01 -8.535947e-03 2.724066e-02 1.518218e-01 < Electronic dipole moment: 20 6.396754e-02 -1.233909e-02 2.746120e-03 6.520461e-02 1.625893e-01 -3.136285e-02 6.979941e-03 1.657336e-01 < Electronic dipole moment: 21 -6.949603e-02 -3.932473e-03 5.084425e-03 6.979265e-02 -1.766413e-01 -9.995350e-03 1.292332e-02 1.773952e-01 < Electronic dipole moment: 22 -4.312488e-02 -3.795531e-02 8.074977e-03 5.801350e-02 -1.096125e-01 -9.647280e-02 2.052455e-02 1.474556e-01 < Electronic dipole moment: 23 2.144535e-02 -1.198200e-02 -7.149149e-03 2.558479e-02 5.450864e-02 -3.045522e-02 -1.817133e-02 6.503007e-02 < Electronic dipole moment: 24 -1.053533e-01 -4.834648e-02 -1.080962e-02 1.164197e-01 -2.677815e-01 -1.228845e-01 -2.747531e-02 2.959095e-01 < Electronic dipole moment: 25 -4.880054e-02 -4.728772e-02 -2.907161e-03 6.801524e-02 -1.240386e-01 -1.201934e-01 -7.389268e-03 1.728775e-01 < Electronic dipole moment: 26 -4.528988e-02 -2.871314e-02 -1.860595e-02 5.676090e-02 -1.151154e-01 -7.298153e-02 -4.729161e-02 1.442718e-01 < Electronic dipole moment: 27 1.489910e-02 -2.116265e-02 -1.170935e-02 2.840687e-02 3.786975e-02 -5.379011e-02 -2.976220e-02 7.220306e-02 < Electronic dipole moment: 28 -3.147702e-02 -3.990570e-02 -3.653175e-03 5.095698e-02 -8.000662e-02 -1.014302e-01 -9.285447e-03 1.295197e-01 < Electronic dipole moment: 29 -2.262294e-02 -3.896673e-02 -4.535264e-03 4.528545e-02 -5.750178e-02 -9.904357e-02 -1.152749e-02 1.151042e-01 < Electronic dipole moment: 30 -2.626197e-03 -3.147212e-02 -5.797162e-03 3.210916e-02 -6.675128e-03 -7.999416e-02 -1.473492e-02 8.161337e-02 < Electronic dipole moment: 31 3.642402e-03 -3.032879e-02 -6.634124e-03 3.125883e-02 9.258064e-03 -7.708812e-02 -1.686226e-02 7.945204e-02 < Electronic dipole moment: 32 -1.225721e-02 -3.151958e-02 1.094161e-02 3.554492e-02 -3.115473e-02 -8.011479e-02 2.781079e-02 9.034621e-02 < Electronic dipole moment: 33 1.313831e-02 -3.792681e-03 -1.886206e-03 1.380425e-02 3.339426e-02 -9.640035e-03 -4.794259e-03 3.508691e-02 < Electronic dipole moment: 34 -1.039760e-01 -2.349800e-02 6.512803e-03 1.067969e-01 -2.642806e-01 -5.972596e-02 1.655390e-02 2.714506e-01 < Electronic dipole moment: 35 -5.153378e-02 6.484148e-03 -5.680497e-03 5.224981e-02 -1.309858e-01 1.648106e-02 -1.443839e-02 1.328058e-01 < Electronic dipole moment: 36 -4.473359e-02 -4.671087e-02 -2.254451e-02 6.849273e-02 -1.137015e-01 -1.187272e-01 -5.730245e-02 1.740912e-01 < Electronic dipole moment: 37 3.818376e-02 -4.684580e-02 -7.622339e-03 6.091493e-02 9.705345e-02 -1.190702e-01 -1.937406e-02 1.548303e-01 < Electronic dipole moment: 38 4.764434e-02 -3.593418e-02 -9.668829e-04 5.968403e-02 1.210999e-01 -9.133560e-02 -2.457572e-03 1.517017e-01 < Electronic dipole moment: 39 8.669880e-02 -2.381290e-02 -8.952149e-03 9.035417e-02 2.203664e-01 -6.052637e-02 -2.275410e-02 2.296574e-01 < Electronic dipole moment: 40 2.211913e-02 -5.388591e-02 2.761695e-03 5.831444e-02 5.622123e-02 -1.369644e-01 7.019530e-03 1.482206e-01 < Electronic dipole moment: 41 1.058957e-01 -1.992645e-02 2.486559e-03 1.077828e-01 2.691600e-01 -5.064800e-02 6.320204e-03 2.739567e-01 < Electronic dipole moment: 42 -4.488594e-02 -1.594203e-02 1.749637e-03 4.766505e-02 -1.140887e-01 -4.052060e-02 4.447134e-03 1.211525e-01 < Electronic dipole moment: 43 1.155773e-03 -4.786302e-02 -8.147880e-03 4.856534e-02 2.937681e-03 -1.216557e-01 -2.070985e-02 1.234408e-01 < Electronic dipole moment: 44 -1.011450e-01 -6.051137e-02 -2.976602e-02 1.215646e-01 -2.570850e-01 -1.538046e-01 -7.565769e-02 3.089865e-01 < Electronic dipole moment: 45 -1.655501e-02 -5.959634e-02 -1.425388e-02 6.347413e-02 -4.207864e-02 -1.514788e-01 -3.622975e-02 1.613352e-01 < Electronic dipole moment: 46 3.225792e-02 -3.720210e-02 -1.609947e-02 5.180504e-02 8.199148e-02 -9.455832e-02 -4.092077e-02 1.316753e-01 < Electronic dipole moment: 47 -3.372797e-02 -6.784912e-02 -4.178644e-03 7.588504e-02 -8.572796e-02 -1.724553e-01 -1.062106e-02 1.928806e-01 < Electronic dipole moment: 48 4.929322e-02 -3.616413e-02 -5.123533e-03 6.135076e-02 1.252909e-01 -9.192006e-02 -1.302273e-02 1.559381e-01 < Electronic dipole moment: 49 -1.126574e-01 -2.881564e-02 -5.312345e-03 1.164056e-01 -2.863466e-01 -7.324206e-02 -1.350264e-02 2.958735e-01 < < | from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Transition dipole moment: 0 -> 1 -2.361568e-01 -2.256353e-01 -4.341546e-02 3.294939e-01 -6.002509e-01 -5.735078e-01 -1.103511e-01 8.374901e-01 < Transition dipole moment: 0 -> 2 -4.870391e-02 -3.175743e-02 -5.222301e-02 7.815272e-02 -1.237930e-01 -8.071935e-02 -1.327377e-01 1.986444e-01 < Transition dipole moment: 0 -> 3 2.742267e-01 2.689650e-01 7.445057e-01 8.377537e-01 6.970148e-01 6.836409e-01 1.892345e+00 2.129358e+00 < Transition dipole moment: 0 -> 4 3.983862e-01 5.788940e-01 -5.638186e-01 9.009557e-01 1.012597e+00 1.471402e+00 -1.433084e+00 2.290002e+00 < Transition dipole moment: 0 -> 5 4.880535e-01 4.136672e-01 9.974888e-02 6.475080e-01 1.240509e+00 1.051437e+00 2.535364e-01 1.645801e+00 < Transition dipole moment: 0 -> 6 3.351669e-01 3.726697e-01 -2.519569e-01 5.609829e-01 8.519094e-01 9.472322e-01 -6.404107e-01 1.425877e+00 < Transition dipole moment: 0 -> 7 6.661055e-02 -3.979825e-01 -6.847303e-01 7.947847e-01 1.693072e-01 -1.011571e+00 -1.740411e+00 2.020141e+00 < Transition dipole moment: 0 -> 8 -1.586989e-01 1.936156e-02 -1.089600e+00 1.101266e+00 -4.033725e-01 4.921219e-02 -2.769487e+00 2.799141e+00 < Transition dipole moment: 0 -> 9 1.401750e+00 -5.988613e-01 -9.659369e-02 1.527373e+00 3.562894e+00 -1.522154e+00 -2.455167e-01 3.882196e+00 < Transition dipole moment: 0 -> 10 5.670921e-02 -5.330797e-03 -9.072495e-02 1.071231e-01 1.441405e-01 -1.354954e-02 -2.305999e-01 2.722799e-01 < Transition dipole moment: 0 -> 11 -1.214694e-01 1.678481e-01 -5.926969e-01 6.278674e-01 -3.087444e-01 4.266273e-01 -1.506486e+00 1.595880e+00 < Transition dipole moment: 0 -> 12 1.793256e-01 1.051014e+00 -5.036665e-03 1.066214e+00 4.558003e-01 2.671411e+00 -1.280193e-02 2.710047e+00 < Transition dipole moment: 0 -> 13 -1.128984e-01 -7.211766e-01 3.494593e-02 7.307962e-01 -2.869593e-01 -1.833049e+00 8.882370e-02 1.857499e+00 < Transition dipole moment: 0 -> 14 5.851982e-03 -2.197137e-02 7.297919e-04 2.274905e-02 1.487426e-02 -5.584566e-02 1.854946e-03 5.782233e-02 < Transition dipole moment: 0 -> 15 -4.711566e-03 -2.030907e-02 1.904439e-02 2.823731e-02 -1.197561e-02 -5.162051e-02 4.840603e-02 7.177211e-02 < Transition dipole moment: 0 -> 16 -3.142041e-03 2.594864e-02 3.125131e-03 2.632434e-02 -7.986273e-03 6.595488e-02 7.943293e-03 6.690981e-02 < Transition dipole moment: 0 -> 17 5.716305e-03 -3.901552e-02 1.926801e-02 4.388785e-02 1.452940e-02 -9.916758e-02 4.897440e-02 1.115518e-01 < Transition dipole moment: 0 -> 18 1.215719e-02 4.431029e-02 5.355191e-01 5.374867e-01 3.090050e-02 1.126256e-01 1.361154e+00 1.366155e+00 < Transition dipole moment: 0 -> 19 1.833088e-01 3.810154e-01 -6.845788e-02 4.283239e-01 4.659245e-01 9.684449e-01 -1.740026e-01 1.088691e+00 < Transition dipole moment: 0 -> 20 -4.302202e-01 3.592183e-01 3.918533e-02 5.618387e-01 -1.093511e+00 9.130421e-01 9.959919e-02 1.428052e+00 < Transition dipole moment: 0 -> 21 1.154064e-02 -1.002583e-02 -3.862171e-03 1.576769e-02 2.933340e-02 -2.548311e-02 -9.816662e-03 4.007747e-02 < Transition dipole moment: 0 -> 22 -7.587968e-03 4.050700e-03 5.559483e-03 1.024174e-02 -1.928670e-02 1.029585e-02 1.413080e-02 2.603192e-02 < Transition dipole moment: 0 -> 23 -1.116626e-02 8.654064e-03 9.431215e-05 1.412753e-02 -2.838180e-02 2.199644e-02 2.397176e-04 3.590859e-02 < Transition dipole moment: 0 -> 24 -5.012080e-03 -3.896106e-04 8.018880e-03 9.464416e-03 -1.273944e-02 -9.902914e-04 2.038196e-02 2.405615e-02 < Transition dipole moment: 0 -> 25 -2.629974e-03 1.488967e-02 -1.733126e-02 2.299981e-02 -6.684728e-03 3.784577e-02 -4.405167e-02 5.845971e-02 < Transition dipole moment: 0 -> 26 -1.127107e-03 -1.841998e-03 1.095307e-02 1.116391e-02 -2.864820e-03 -4.681892e-03 2.783992e-02 2.837585e-02 < Transition dipole moment: 0 -> 27 5.970938e-03 8.006633e-03 -4.443487e-03 1.093174e-02 1.517661e-02 2.035084e-02 -1.129422e-02 2.778571e-02 < Transition dipole moment: 0 -> 28 2.808381e-01 -2.425252e-01 -3.629483e-02 3.728349e-01 7.138195e-01 -6.164378e-01 -9.225228e-02 9.476520e-01 < Transition dipole moment: 0 -> 29 1.950589e-02 -1.269676e-02 3.577164e-02 4.267666e-02 4.957903e-02 -3.227194e-02 9.092245e-02 1.084733e-01 < Transition dipole moment: 0 -> 30 -1.408817e-03 1.685259e-02 -4.273813e-01 4.277157e-01 -3.580857e-03 4.283503e-02 -1.086295e+00 1.087145e+00 < Transition dipole moment: 0 -> 31 -1.729781e-01 -2.440272e-01 -2.898620e-02 3.005177e-01 -4.396667e-01 -6.202553e-01 -7.367559e-02 7.638400e-01 < Transition dipole moment: 0 -> 32 -5.047409e-03 3.107786e-02 8.308093e-02 8.884678e-02 -1.282924e-02 7.899205e-02 2.111707e-01 2.258260e-01 < Transition dipole moment: 0 -> 33 -1.296173e-02 -4.579176e-02 2.499740e-01 2.544639e-01 -3.294543e-02 -1.163911e-01 6.353706e-01 6.467829e-01 < Transition dipole moment: 0 -> 34 1.005426e-02 2.492853e-02 4.983789e-01 4.991033e-01 2.555537e-02 6.336202e-02 1.266753e+00 1.268594e+00 < Transition dipole moment: 0 -> 35 3.173833e-02 5.963432e-01 -8.373767e-03 5.972459e-01 8.067082e-02 1.515754e+00 -2.128400e-02 1.518048e+00 < Transition dipole moment: 0 -> 36 3.821340e-03 -1.521373e-03 -3.661211e-03 5.506513e-03 9.712880e-03 -3.866945e-03 -9.305873e-03 1.399616e-02 < Transition dipole moment: 0 -> 37 6.756038e-03 1.212306e-03 -1.531221e-03 7.032665e-03 1.717214e-02 3.081375e-03 -3.891976e-03 1.787525e-02 < Transition dipole moment: 0 -> 38 -1.338763e-03 5.242811e-03 3.600111e-03 6.499242e-03 -3.402797e-03 1.332590e-02 9.150571e-03 1.651943e-02 < Transition dipole moment: 0 -> 39 -5.561633e-03 5.138394e-03 1.094921e-01 1.097536e-01 -1.413626e-02 1.306050e-02 2.783012e-01 2.789659e-01 < Transition dipole moment: 0 -> 40 1.722420e-02 -9.195133e-02 2.771813e-03 9.359169e-02 4.377955e-02 -2.337170e-01 7.045249e-03 2.378864e-01 < Transition dipole moment: 0 -> 41 -1.133641e-01 2.069722e-03 -4.758766e-04 1.133840e-01 -2.881428e-01 5.260709e-03 -1.209558e-03 2.881933e-01 < Transition dipole moment: 0 -> 42 6.425184e-01 -1.431009e-02 -2.199583e-03 6.426815e-01 1.633119e+00 -3.637264e-02 -5.590783e-03 1.633534e+00 < Transition dipole moment: 0 -> 43 4.552892e-01 7.379742e-03 4.591295e-03 4.553721e-01 1.157230e+00 1.875744e-02 1.166991e-02 1.157441e+00 < Transition dipole moment: 0 -> 44 -1.891696e-02 2.692445e-03 1.152168e-01 1.167904e-01 -4.808214e-02 6.843513e-03 2.928518e-01 2.968517e-01 < Transition dipole moment: 0 -> 45 -6.041192e-02 1.177248e-01 -5.403558e-03 1.324308e-01 -1.535518e-01 2.992266e-01 -1.373448e-02 3.366056e-01 < Transition dipole moment: 0 -> 46 4.068963e-03 3.933754e-04 -9.589465e-04 4.198902e-03 1.034227e-02 9.998607e-04 -2.437399e-03 1.067255e-02 < Transition dipole moment: 0 -> 47 -1.191915e-02 -2.647171e-04 1.777002e-04 1.192341e-02 -3.029546e-02 -6.728439e-04 4.516689e-04 3.030630e-02 < Transition dipole moment: 0 -> 48 7.676732e-01 -3.526824e-03 2.422887e-03 7.676851e-01 1.951231e+00 -8.964294e-03 6.158367e-03 1.951261e+00 < Transition dipole moment: 0 -> 49 7.216681e-03 6.058670e-03 2.367342e-03 9.715569e-03 1.834298e-02 1.539961e-02 6.017185e-03 2.469452e-02 < < < ********** DONE: MNDO-CIS ********** < < < Energies: < | kind | [a.u.] | [eV] | < Core kinetic: 5.127599e-06 1.395302e-04 < Core repulsion: 2.207368e+01 6.006601e+02 < Electronic < (inc. core rep.): -1.225091e+01 -3.333670e+02 < Total: -1.225091e+01 -3.333668e+02 < Error: 2.668210e-07 7.260626e-06 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 5.629593e-06 3.779274e-02 -1.975674e-07 2.979052e-06 1.999906e-02 -1.045481e-07 < Atom coordinates: 1 C 2.822867e+00 -2.834498e-02 3.779392e-03 1.493797e+00 -1.499952e-02 1.999968e-03 < Atom coordinates: 2 H -6.614279e-01 1.967426e+00 1.889075e-03 -3.500125e-01 1.041117e+00 9.996553e-04 < Atom coordinates: 3 H -6.956230e-01 -9.836076e-01 -1.738555e+00 -3.681079e-01 -5.205027e-01 -9.200039e-01 < Atom coordinates: 4 H -6.992168e-01 -9.841777e-01 1.703788e+00 -3.700096e-01 -5.208044e-01 9.016059e-01 < Atom coordinates: 5 H 3.499604e+00 9.826663e-01 -1.702093e+00 1.851911e+00 5.200046e-01 -9.007087e-01 < Atom coordinates: 6 H 3.458219e+00 9.902259e-01 1.719668e+00 1.830011e+00 5.240050e-01 9.100089e-01 < Atom coordinates: 7 H 3.514912e+00 -1.965531e+00 -4.086332e-07 1.860011e+00 -1.040114e+00 -2.162394e-07 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.409688e+00 4.008514e-03 9.965583e-04 7.459748e-01 2.121214e-03 5.273559e-04 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04 < < | i-th | atom type | px[a.u.] | py[a.u.] | pz[a.u.] | | px[u] | py[u] | pz[u] | [u] = [(g/Mol)*(angst/fs)] < Atom momenta: 0 C 1.430852e-03 -4.523127e-04 -5.021283e-05 1.192239e-01 -3.768836e-02 -4.183918e-03 < Atom momenta: 1 C -1.540970e-03 2.307761e-04 -1.533135e-05 -1.283993e-01 1.922912e-02 -1.277464e-03 < Atom momenta: 2 H -5.052899e-04 6.851940e-04 -1.388889e-05 -4.210262e-02 5.709289e-02 -1.157274e-03 < Atom momenta: 3 H -3.162954e-04 -1.098603e-04 -1.574826e-04 -2.635490e-02 -9.153967e-03 -1.312203e-02 < Atom momenta: 4 H -3.861904e-04 -1.777858e-04 2.370900e-04 -3.217881e-02 -1.481377e-02 1.975521e-02 < Atom momenta: 5 H 4.335058e-04 1.845648e-04 -3.509385e-04 3.612130e-02 1.537862e-02 -2.924149e-02 < Atom momenta: 6 H 4.342666e-04 2.005610e-04 3.594771e-04 3.618470e-02 1.671148e-02 2.995296e-02 < Atom momenta: 7 H 4.501208e-04 -5.611370e-04 -8.712922e-06 3.750573e-02 -4.675600e-02 -7.259928e-04 < < Time in [fs]: 0.050000 < ========== DONE: MD step 1 < < ========== START: MD step 2 < ********** START: MNDO-SCF ********** < | RMS density | DIIS error | DIIS on/off | damping on/off | < < < < MNDO-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.315601e+00 -3.579961e+01 < Energy of MO: 1 occ -9.012159e-01 -2.452353e+01 < Energy of MO: 2 occ -5.664954e-01 -1.541525e+01 < Energy of MO: 3 occ -5.600875e-01 -1.524088e+01 < Energy of MO: 4 occ -4.863056e-01 -1.323316e+01 < Energy of MO: 5 occ -4.692277e-01 -1.276844e+01 < Energy of MO: 6 occ -4.631476e-01 -1.260299e+01 < Energy of MO: 7 unocc 1.376445e-01 3.745528e+00 < Energy of MO: 8 unocc 1.425204e-01 3.878209e+00 < Energy of MO: 9 unocc 1.581575e-01 4.303719e+00 < Energy of MO: 10 unocc 1.722530e-01 4.687280e+00 < Energy of MO: 11 unocc 1.780121e-01 4.843996e+00 < Energy of MO: 12 unocc 2.129381e-01 5.794387e+00 < Energy of MO: 13 unocc 2.198636e-01 5.982841e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.255204e+01 -3.415611e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.207330e+01 6.006498e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -1.991668e-02 -3.188973e-02 -1.221253e-02 3.953195e-02 -5.062317e-02 -8.105562e-02 -3.104116e-02 1.004802e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 7.756505e-03 -2.058176e-02 1.923702e-03 2.207879e-02 1.971507e-02 -5.231362e-02 4.889564e-03 5.611869e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -2.767319e-02 -1.130797e-02 -1.413623e-02 3.306824e-02 -7.033824e-02 -2.874200e-02 -3.593072e-02 8.405110e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 1.051168e-02 < Mulliken charge(SCF): 0 1 C 4.000000e+00 1.158717e-02 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.427759e-04 < Mulliken charge(SCF): 0 3 H 1.000000e+00 -7.289792e-03 < Mulliken charge(SCF): 0 4 H 1.000000e+00 -5.762053e-03 < Mulliken charge(SCF): 0 5 H 1.000000e+00 -5.527185e-03 < Mulliken charge(SCF): 0 6 H 1.000000e+00 -5.926840e-03 < Mulliken charge(SCF): 0 7 H 1.000000e+00 1.464245e-03 < < | [a.u.] | [Kcal/mol] | < Heats of formation: -2.737462e-02 -1.717783e+01 < < ********** DONE: MNDO-SCF ********** < < < ********** START: MNDO-CIS ********** < ----------- START: Calculation of the CIS matrix ----------- < ----------- DONE: Calculation of the CIS matrix ----------- < < ====== START: Direct-CIS ===== < < ====== DONE: Direct-CIS ===== < < < | i-th | e[a.u.] | e[eV] | dominant eigenvector coefficients (occ. -> vir.) | < Excitation energies: 1 3.011126e-01 8.193756e+00 6.653932e-01 (6 -> 7) < Excitation energies: 2 3.326177e-01 9.051061e+00 5.824287e-01 (5 -> 7) < Excitation energies: 3 3.369430e-01 9.168760e+00 3.902237e-01 (6 -> 10) < Excitation energies: 4 3.393543e-01 9.234374e+00 4.979676e-01 (6 -> 8) < Excitation energies: 5 3.395863e-01 9.240689e+00 3.863823e-01 (6 -> 9) < Excitation energies: 6 3.412314e-01 9.285452e+00 -5.490965e-01 (6 -> 10) < Excitation energies: 7 3.418822e-01 9.303161e+00 5.565694e-01 (5 -> 9) < Excitation energies: 8 3.423385e-01 9.315579e+00 5.973545e-01 (5 -> 7) < Excitation energies: 9 3.479479e-01 9.468219e+00 5.717250e-01 (4 -> 9) < Excitation energies: 10 3.515931e-01 9.567413e+00 -6.603674e-01 (5 -> 11) < Excitation energies: 11 3.553114e-01 9.668592e+00 7.318094e-01 (4 -> 7) < Excitation energies: 12 3.586600e-01 9.759712e+00 -4.597386e-01 (5 -> 9) < Excitation energies: 13 3.591100e-01 9.771958e+00 5.229999e-01 (6 -> 11) < Excitation energies: 14 3.736965e-01 1.016888e+01 8.974710e-01 (4 -> 10) < Excitation energies: 15 3.740021e-01 1.017720e+01 7.639366e-01 (4 -> 11) < Excitation energies: 16 3.934149e-01 1.070545e+01 6.729643e-01 (6 -> 12) < Excitation energies: 17 3.947416e-01 1.074155e+01 6.319839e-01 (5 -> 12) < Excitation energies: 18 4.020194e-01 1.093959e+01 8.509539e-01 (6 -> 13) < Excitation energies: 19 4.068722e-01 1.107164e+01 8.009286e-01 (5 -> 13) < Excitation energies: 20 4.129111e-01 1.123597e+01 -7.989155e-01 (4 -> 13) < Excitation energies: 21 4.332695e-01 1.178996e+01 8.814751e-01 (4 -> 12) < Excitation energies: 22 4.490047e-01 1.221814e+01 6.680112e-01 (3 -> 9) < Excitation energies: 23 4.536690e-01 1.234506e+01 6.165042e-01 (2 -> 9) < Excitation energies: 24 4.593644e-01 1.250004e+01 8.476836e-01 (3 -> 7) < Excitation energies: 25 4.625846e-01 1.258767e+01 7.264395e-01 (3 -> 8) < Excitation energies: 26 4.651605e-01 1.265776e+01 7.653568e-01 (2 -> 7) < Excitation energies: 27 4.721029e-01 1.284668e+01 8.040075e-01 (2 -> 8) < Excitation energies: 28 4.817619e-01 1.310951e+01 9.093378e-01 (3 -> 10) < Excitation energies: 29 4.852285e-01 1.320384e+01 7.021798e-01 (3 -> 11) < Excitation energies: 30 4.908213e-01 1.335603e+01 7.016304e-01 (2 -> 10) < Excitation energies: 31 4.943627e-01 1.345240e+01 9.211979e-01 (2 -> 11) < Excitation energies: 32 5.277875e-01 1.436194e+01 8.144307e-01 (3 -> 13) < Excitation energies: 33 5.344378e-01 1.454291e+01 7.125412e-01 (2 -> 13) < Excitation energies: 34 5.358335e-01 1.458089e+01 8.304775e-01 (3 -> 12) < Excitation energies: 35 5.418239e-01 1.474390e+01 8.993906e-01 (2 -> 12) < Excitation energies: 36 7.737565e-01 2.105515e+01 9.867457e-01 (1 -> 7) < Excitation energies: 37 7.773345e-01 2.115252e+01 9.811523e-01 (1 -> 8) < Excitation energies: 38 7.959279e-01 2.165847e+01 9.737683e-01 (1 -> 9) < Excitation energies: 39 8.068770e-01 2.195642e+01 9.853436e-01 (1 -> 10) < Excitation energies: 40 8.110810e-01 2.207081e+01 9.827398e-01 (1 -> 11) < Excitation energies: 41 8.524387e-01 2.319622e+01 9.441974e-01 (1 -> 13) < Excitation energies: 42 8.579346e-01 2.334578e+01 9.495175e-01 (1 -> 12) < Excitation energies: 43 1.156877e+00 3.148046e+01 8.521838e-01 (0 -> 9) < Excitation energies: 44 1.182191e+00 3.216931e+01 9.879620e-01 (0 -> 7) < Excitation energies: 45 1.187331e+00 3.230917e+01 9.451890e-01 (0 -> 8) < Excitation energies: 46 1.209042e+00 3.289997e+01 9.933196e-01 (0 -> 10) < Excitation energies: 47 1.214420e+00 3.304632e+01 9.923941e-01 (0 -> 11) < Excitation energies: 48 1.251905e+00 3.406634e+01 8.966210e-01 (0 -> 13) < Excitation energies: 49 1.264464e+00 3.440809e+01 9.869362e-01 (0 -> 12) < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total dipole moment: 0 -1.991668e-02 -3.188973e-02 -1.221253e-02 3.953195e-02 -5.062317e-02 -8.105562e-02 -3.104116e-02 1.004802e-01 < Total dipole moment: 1 -5.983910e-03 -2.767271e-02 -7.700991e-03 2.934095e-02 -1.520958e-02 -7.033702e-02 -1.957397e-02 7.457726e-02 < Total dipole moment: 2 3.357669e-03 -2.397382e-02 -5.317510e-03 2.478496e-02 8.534346e-03 -6.093540e-02 -1.351577e-02 6.299709e-02 < Total dipole moment: 3 3.651920e-02 -1.858779e-02 2.104878e-03 4.103155e-02 9.282256e-02 -4.724547e-02 5.350067e-03 1.042918e-01 < Total dipole moment: 4 3.660954e-02 -2.099234e-02 3.484460e-04 4.220258e-02 9.305218e-02 -5.335721e-02 8.856615e-04 1.072683e-01 < Total dipole moment: 5 1.472782e-02 -2.218708e-02 -2.378215e-03 2.673633e-02 3.743439e-02 -5.639395e-02 -6.044820e-03 6.795698e-02 < Total dipole moment: 6 2.674913e-02 -1.913992e-02 -1.516555e-03 3.292647e-02 6.798952e-02 -4.864884e-02 -3.854699e-03 8.369076e-02 < Total dipole moment: 7 -8.160054e-03 -2.954345e-02 -7.705752e-03 3.160349e-02 -2.074079e-02 -7.509198e-02 -1.958607e-02 8.032808e-02 < Total dipole moment: 8 -3.683802e-02 -2.817394e-02 -1.262563e-02 4.806472e-02 -9.363293e-02 -7.161102e-02 -3.209116e-02 1.221684e-01 < Total dipole moment: 9 3.463129e-03 -3.388996e-02 -1.431358e-02 3.695134e-02 8.802399e-03 -8.613971e-02 -3.638150e-02 9.392095e-02 < Total dipole moment: 10 -4.591243e-02 -3.420779e-02 -8.747666e-03 5.791930e-02 -1.166978e-01 -8.694756e-02 -2.223435e-02 1.472162e-01 < Total dipole moment: 11 -1.795235e-02 -3.006471e-02 -1.316185e-02 3.740866e-02 -4.563034e-02 -7.641688e-02 -3.345410e-02 9.508336e-02 < Total dipole moment: 12 -4.533625e-03 -2.914874e-02 -7.198681e-03 3.036485e-02 -1.152333e-02 -7.408873e-02 -1.829723e-02 7.717976e-02 < Total dipole moment: 13 1.132172e-02 -2.675641e-02 -3.744828e-03 2.929352e-02 2.877694e-02 -6.800803e-02 -9.518406e-03 7.445673e-02 < Total dipole moment: 14 2.083142e-02 -2.664116e-02 -2.044658e-02 3.951914e-02 5.294820e-02 -6.771509e-02 -5.197003e-02 1.004476e-01 < Total dipole moment: 15 -1.981953e-02 -4.412809e-02 -8.461442e-03 4.910904e-02 -5.037623e-02 -1.121624e-01 -2.150684e-02 1.248228e-01 < Total dipole moment: 16 -1.900445e-02 -1.609626e-02 8.079059e-03 2.618262e-02 -4.830449e-02 -4.091261e-02 2.053492e-02 6.654960e-02 < Total dipole moment: 17 -4.638979e-02 -1.651238e-02 -6.972742e-03 4.973218e-02 -1.179111e-01 -4.197028e-02 -1.772295e-02 1.264066e-01 < Total dipole moment: 18 1.236908e-01 1.025532e-03 1.502979e-02 1.246048e-01 3.143908e-01 2.606643e-03 3.820192e-02 3.167140e-01 < Total dipole moment: 19 3.092808e-02 -1.467020e-02 -3.411883e-03 3.440061e-02 7.861135e-02 -3.728794e-02 -8.672143e-03 8.743764e-02 < Total dipole moment: 20 3.625495e-02 -2.365736e-02 -1.138672e-02 4.476327e-02 9.215092e-02 -6.013103e-02 -2.894216e-02 1.137769e-01 < Total dipole moment: 21 -9.704354e-02 -1.527065e-02 -9.053720e-03 9.865399e-02 -2.466601e-01 -3.881412e-02 -2.301227e-02 2.507535e-01 < Total dipole moment: 22 -7.075671e-02 -4.924897e-02 -6.060658e-03 8.642167e-02 -1.798457e-01 -1.251784e-01 -1.540466e-02 2.196620e-01 < Total dipole moment: 23 -6.238512e-03 -2.328939e-02 -2.127763e-02 3.215668e-02 -1.585672e-02 -5.919573e-02 -5.408234e-02 8.173414e-02 < Total dipole moment: 24 -1.328973e-01 -5.962256e-02 -2.492699e-02 1.477765e-01 -3.377914e-01 -1.515455e-01 -6.335809e-02 3.756106e-01 < Total dipole moment: 25 -7.639716e-02 -5.857163e-02 -1.703395e-02 9.776154e-02 -1.941823e-01 -1.488743e-01 -4.329600e-02 2.484851e-01 < Total dipole moment: 26 -7.289459e-02 -4.000452e-02 -3.272390e-02 8.935792e-02 -1.852796e-01 -1.016814e-01 -8.317588e-02 2.271252e-01 < Total dipole moment: 27 -1.274505e-02 -3.245746e-02 -2.583759e-02 4.339935e-02 -3.239470e-02 -8.249864e-02 -6.567261e-02 1.103102e-01 < Total dipole moment: 28 -5.910850e-02 -5.119704e-02 -1.778040e-02 8.019410e-02 -1.502388e-01 -1.301299e-01 -4.519329e-02 2.038331e-01 < Total dipole moment: 29 -5.025308e-02 -5.025138e-02 -1.866547e-02 7.347770e-02 -1.277306e-01 -1.277263e-01 -4.744289e-02 1.867617e-01 < Total dipole moment: 30 -3.028694e-02 -4.276803e-02 -1.992520e-02 5.606618e-02 -7.698174e-02 -1.087055e-01 -5.064481e-02 1.425060e-01 < Total dipole moment: 31 -2.401385e-02 -4.161769e-02 -2.076422e-02 5.234357e-02 -6.103712e-02 -1.057816e-01 -5.277738e-02 1.330441e-01 < Total dipole moment: 32 -3.993484e-02 -4.281451e-02 -3.192689e-03 5.863503e-02 -1.015043e-01 -1.088237e-01 -8.115007e-03 1.490354e-01 < Total dipole moment: 33 -1.434793e-02 -1.507504e-02 -1.602975e-02 2.626924e-02 -3.646880e-02 -3.831695e-02 -4.074357e-02 6.676975e-02 < Total dipole moment: 34 -1.317038e-01 -3.483786e-02 -7.607341e-03 1.364458e-01 -3.347578e-01 -8.854901e-02 -1.933594e-02 3.468106e-01 < Total dipole moment: 35 -7.912866e-02 -4.841927e-03 -1.981134e-02 8.171462e-02 -2.011250e-01 -1.230695e-02 -5.035542e-02 2.076979e-01 < Total dipole moment: 36 -7.233142e-02 -5.797844e-02 -3.665036e-02 9.968241e-02 -1.838482e-01 -1.473665e-01 -9.315594e-02 2.533675e-01 < Total dipole moment: 37 1.053788e-02 -5.811420e-02 -2.174717e-02 6.293844e-02 2.678463e-02 -1.477116e-01 -5.527580e-02 1.599736e-01 < Total dipole moment: 38 1.995566e-02 -4.720295e-02 -1.509170e-02 5.342384e-02 5.072223e-02 -1.199780e-01 -3.835929e-02 1.357899e-01 < Total dipole moment: 39 5.898375e-02 -3.509986e-02 -2.307531e-02 7.241238e-02 1.499218e-01 -8.921497e-02 -5.865160e-02 1.840539e-01 < Total dipole moment: 40 -5.544813e-03 -6.514841e-02 -1.136628e-02 6.636454e-02 -1.409351e-02 -1.655908e-01 -2.889020e-02 1.686819e-01 < Total dipole moment: 41 7.815422e-02 -3.121128e-02 -1.163960e-02 8.495709e-02 1.986482e-01 -7.933119e-02 -2.958493e-02 2.159394e-01 < Total dipole moment: 42 -7.248243e-02 -2.724414e-02 -1.237893e-02 7.841673e-02 -1.842320e-01 -6.924771e-02 -3.146410e-02 1.993155e-01 < Total dipole moment: 43 -2.648987e-02 -5.913068e-02 -2.227006e-02 6.851355e-02 -6.733056e-02 -1.502952e-01 -5.660486e-02 1.741441e-01 < Total dipole moment: 44 -1.286992e-01 -7.177809e-02 -4.387048e-02 1.537537e-01 -3.271207e-01 -1.824417e-01 -1.115077e-01 3.908029e-01 < Total dipole moment: 45 -4.416074e-02 -7.086537e-02 -2.837820e-02 8.818953e-02 -1.122454e-01 -1.801218e-01 -7.213020e-02 2.241555e-01 < Total dipole moment: 46 4.586388e-03 -4.848843e-02 -3.022117e-02 5.731912e-02 1.165744e-02 -1.232453e-01 -7.681456e-02 1.456907e-01 < Total dipole moment: 47 -6.134815e-02 -7.911039e-02 -1.830521e-02 1.017700e-01 -1.559315e-01 -2.010786e-01 -4.652722e-02 2.586736e-01 < Total dipole moment: 48 2.156991e-02 -4.744591e-02 -1.924831e-02 5.555964e-02 5.482526e-02 -1.205955e-01 -4.892433e-02 1.412185e-01 < Total dipole moment: 49 -1.401742e-01 -4.011946e-02 -1.943959e-02 1.470928e-01 -3.562874e-01 -1.019735e-01 -4.941053e-02 3.738726e-01 < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic dipole moment: 0 7.756505e-03 -2.058176e-02 1.923702e-03 2.207879e-02 1.971507e-02 -5.231362e-02 4.889564e-03 5.611869e-02 < Electronic dipole moment: 1 2.168928e-02 -1.636474e-02 6.435241e-03 2.792206e-02 5.512866e-02 -4.159502e-02 1.635675e-02 7.097082e-02 < Electronic dipole moment: 2 3.103086e-02 -1.266585e-02 8.818722e-03 3.465700e-02 7.887259e-02 -3.219339e-02 2.241496e-02 8.808933e-02 < Electronic dipole moment: 3 6.419239e-02 -7.279822e-03 1.624111e-02 6.661405e-02 1.631608e-01 -1.850347e-02 4.128079e-02 1.693161e-01 < Electronic dipole moment: 4 6.428272e-02 -9.684366e-03 1.448468e-02 6.660226e-02 1.633904e-01 -2.461521e-02 3.681639e-02 1.692861e-01 < Electronic dipole moment: 5 4.240101e-02 -1.087911e-02 1.175802e-02 4.532606e-02 1.077726e-01 -2.765195e-02 2.988590e-02 1.152074e-01 < Electronic dipole moment: 6 5.442232e-02 -7.831951e-03 1.261968e-02 5.641263e-02 1.383278e-01 -1.990684e-02 3.207603e-02 1.433866e-01 < Electronic dipole moment: 7 1.951313e-02 -1.823548e-02 6.430480e-03 2.747083e-02 4.959745e-02 -4.634998e-02 1.634465e-02 6.982389e-02 < Electronic dipole moment: 8 -9.164835e-03 -1.686597e-02 1.510601e-03 1.925453e-02 -2.329469e-02 -4.286902e-02 3.839565e-03 4.894014e-02 < Electronic dipole moment: 9 3.113632e-02 -2.258199e-02 -1.773484e-04 3.846359e-02 7.914064e-02 -5.739770e-02 -4.507747e-04 9.776472e-02 < Electronic dipole moment: 10 -1.823924e-02 -2.289982e-02 5.388565e-03 2.976757e-02 -4.635953e-02 -5.820555e-02 1.369637e-02 7.566164e-02 < Electronic dipole moment: 11 9.720834e-03 -1.875674e-02 9.743791e-04 2.114850e-02 2.470790e-02 -4.767488e-02 2.476625e-03 5.375415e-02 < Electronic dipole moment: 12 2.313956e-02 -1.784077e-02 6.937550e-03 3.003102e-02 5.881491e-02 -4.534672e-02 1.763350e-02 7.633125e-02 < Electronic dipole moment: 13 3.899490e-02 -1.544844e-02 1.039140e-02 4.321155e-02 9.911518e-02 -3.926603e-02 2.641232e-02 1.098328e-01 < Electronic dipole moment: 14 4.850461e-02 -1.533319e-02 -6.310346e-03 5.126036e-02 1.232864e-01 -3.897309e-02 -1.603930e-02 1.302909e-01 < Electronic dipole moment: 15 7.853657e-03 -3.282011e-02 5.674790e-03 3.422051e-02 1.996201e-02 -8.342043e-02 1.442388e-02 8.697987e-02 < Electronic dipole moment: 16 8.668741e-03 -4.788286e-03 2.221529e-02 2.432270e-02 2.203375e-02 -1.217061e-02 5.646565e-02 6.182216e-02 < Electronic dipole moment: 17 -1.871660e-02 -5.204405e-03 7.163490e-03 2.070537e-02 -4.757286e-02 -1.322828e-02 1.820778e-02 5.262782e-02 < Electronic dipole moment: 18 1.513640e-01 1.233350e-02 2.916602e-02 1.546410e-01 3.847290e-01 3.134865e-02 7.413264e-02 3.930583e-01 < Electronic dipole moment: 19 5.860127e-02 -3.362231e-03 1.072435e-02 5.966929e-02 1.489496e-01 -8.545942e-03 2.725858e-02 1.516642e-01 < Electronic dipole moment: 20 6.392814e-02 -1.234939e-02 2.749510e-03 6.516805e-02 1.624892e-01 -3.138903e-02 6.988559e-03 1.656407e-01 < Electronic dipole moment: 21 -6.937035e-02 -3.962674e-03 5.082511e-03 6.966908e-02 -1.763219e-01 -1.007211e-02 1.291846e-02 1.770812e-01 < Electronic dipole moment: 22 -4.308353e-02 -3.794100e-02 8.075574e-03 5.797348e-02 -1.095074e-01 -9.643643e-02 2.052606e-02 1.473539e-01 < Electronic dipole moment: 23 2.143468e-02 -1.198142e-02 -7.141394e-03 2.557341e-02 5.448152e-02 -3.045373e-02 -1.815162e-02 6.500113e-02 < Electronic dipole moment: 24 -1.052242e-01 -4.831459e-02 -1.079076e-02 1.162878e-01 -2.674532e-01 -1.228035e-01 -2.742737e-02 2.955743e-01 < Electronic dipole moment: 25 -4.872398e-02 -4.726366e-02 -2.897721e-03 6.794318e-02 -1.238440e-01 -1.201323e-01 -7.365273e-03 1.726944e-01 < Electronic dipole moment: 26 -4.522141e-02 -2.869655e-02 -1.858767e-02 5.669188e-02 -1.149414e-01 -7.293938e-02 -4.724516e-02 1.440964e-01 < Electronic dipole moment: 27 1.492813e-02 -2.114948e-02 -1.170135e-02 2.840901e-02 3.794354e-02 -5.375664e-02 -2.974188e-02 7.220851e-02 < Electronic dipole moment: 28 -3.143531e-02 -3.988907e-02 -3.644171e-03 5.091754e-02 -7.990061e-02 -1.013879e-01 -9.262562e-03 1.294195e-01 < Electronic dipole moment: 29 -2.257989e-02 -3.894341e-02 -4.529236e-03 4.524328e-02 -5.739238e-02 -9.898429e-02 -1.151217e-02 1.149970e-01 < Electronic dipole moment: 30 -2.613753e-03 -3.146006e-02 -5.788967e-03 3.209484e-02 -6.643499e-03 -7.996350e-02 -1.471409e-02 8.157697e-02 < Electronic dipole moment: 31 3.659342e-03 -3.030972e-02 -6.627984e-03 3.124100e-02 9.301121e-03 -7.703964e-02 -1.684666e-02 7.940672e-02 < Electronic dipole moment: 32 -1.226165e-02 -3.150654e-02 1.094354e-02 3.553549e-02 -3.116601e-02 -8.008166e-02 2.781572e-02 9.032224e-02 < Electronic dipole moment: 33 1.332526e-02 -3.767073e-03 -1.893517e-03 1.397637e-02 3.386944e-02 -9.574946e-03 -4.812841e-03 3.552439e-02 < Electronic dipole moment: 34 -1.040307e-01 -2.352988e-02 6.528891e-03 1.068581e-01 -2.644196e-01 -5.980701e-02 1.659479e-02 2.716063e-01 < Electronic dipole moment: 35 -5.145548e-02 6.466044e-03 -5.675111e-03 5.216975e-02 -1.307868e-01 1.643505e-02 -1.442470e-02 1.326023e-01 < Electronic dipole moment: 36 -4.465823e-02 -4.667047e-02 -2.251413e-02 6.840597e-02 -1.135099e-01 -1.186245e-01 -5.722521e-02 1.738707e-01 < Electronic dipole moment: 37 3.821107e-02 -4.680623e-02 -7.610935e-03 6.090021e-02 9.712287e-02 -1.189696e-01 -1.934507e-02 1.547929e-01 < Electronic dipole moment: 38 4.762884e-02 -3.589498e-02 -9.554719e-04 5.964788e-02 1.210605e-01 -9.123595e-02 -2.428568e-03 1.516098e-01 < Electronic dipole moment: 39 8.665694e-02 -2.379189e-02 -8.939077e-03 9.030717e-02 2.202600e-01 -6.047296e-02 -2.272087e-02 2.295380e-01 < Electronic dipole moment: 40 2.212838e-02 -5.384044e-02 2.769954e-03 5.827633e-02 5.624473e-02 -1.368488e-01 7.040521e-03 1.481237e-01 < Electronic dipole moment: 41 1.058274e-01 -1.990331e-02 2.496628e-03 1.077117e-01 2.689865e-01 -5.058918e-02 6.345798e-03 2.737759e-01 < Electronic dipole moment: 42 -4.480924e-02 -1.593617e-02 1.757307e-03 4.759115e-02 -1.138938e-01 -4.050570e-02 4.466629e-03 1.209647e-01 < Electronic dipole moment: 43 1.183313e-03 -4.782271e-02 -8.133830e-03 4.852393e-02 3.007682e-03 -1.215532e-01 -2.067414e-02 1.233355e-01 < Electronic dipole moment: 44 -1.010260e-01 -6.047012e-02 -2.973425e-02 1.214373e-01 -2.567825e-01 -1.536997e-01 -7.557693e-02 3.086628e-01 < Electronic dipole moment: 45 -1.648756e-02 -5.955740e-02 -1.424196e-02 6.341732e-02 -4.190720e-02 -1.513798e-01 -3.619947e-02 1.611908e-01 < Electronic dipole moment: 46 3.225958e-02 -3.718045e-02 -1.608494e-02 5.178602e-02 8.199568e-02 -9.450331e-02 -4.088384e-02 1.316270e-01 < Electronic dipole moment: 47 -3.367496e-02 -6.780242e-02 -4.168981e-03 7.581920e-02 -8.559324e-02 -1.723366e-01 -1.059649e-02 1.927132e-01 < Electronic dipole moment: 48 4.924310e-02 -3.613794e-02 -5.112078e-03 6.129410e-02 1.251635e-01 -9.185350e-02 -1.299361e-02 1.557941e-01 < Electronic dipole moment: 49 -1.125010e-01 -2.881149e-02 -5.303361e-03 1.162528e-01 -2.859492e-01 -7.323151e-02 -1.347980e-02 2.954852e-01 < < | from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Transition dipole moment: 0 -> 1 -2.365142e-01 -2.255295e-01 -4.338831e-02 3.296742e-01 -6.011592e-01 -5.732389e-01 -1.102821e-01 8.379483e-01 < Transition dipole moment: 0 -> 2 -4.854760e-02 -3.173501e-02 -5.181656e-02 7.777491e-02 -1.233957e-01 -8.066236e-02 -1.317046e-01 1.976841e-01 < Transition dipole moment: 0 -> 3 2.734489e-01 2.689363e-01 7.450899e-01 8.380096e-01 6.950380e-01 6.835681e-01 1.893830e+00 2.130008e+00 < Transition dipole moment: 0 -> 4 3.948339e-01 5.775132e-01 -5.642285e-01 8.987598e-01 1.003568e+00 1.467892e+00 -1.434126e+00 2.284420e+00 < Transition dipole moment: 0 -> 5 4.889851e-01 4.178396e-01 9.697336e-02 6.504615e-01 1.242876e+00 1.062042e+00 2.464817e-01 1.653309e+00 < Transition dipole moment: 0 -> 6 3.340559e-01 3.735557e-01 -2.522489e-01 5.610407e-01 8.490855e-01 9.494841e-01 -6.411528e-01 1.426024e+00 < Transition dipole moment: 0 -> 7 6.749275e-02 -3.969261e-01 -6.904546e-01 7.992704e-01 1.715495e-01 -1.008886e+00 -1.754961e+00 2.031543e+00 < Transition dipole moment: 0 -> 8 -1.597689e-01 2.036015e-02 -1.085439e+00 1.097323e+00 -4.060921e-01 5.175035e-02 -2.758911e+00 2.789118e+00 < Transition dipole moment: 0 -> 9 1.402589e+00 -5.981383e-01 -9.648707e-02 1.527853e+00 3.565026e+00 -1.520316e+00 -2.452457e-01 3.883415e+00 < Transition dipole moment: 0 -> 10 5.684813e-02 -5.602372e-03 -9.067243e-02 1.071662e-01 1.444936e-01 -1.423981e-02 -2.304664e-01 2.723893e-01 < Transition dipole moment: 0 -> 11 -1.214954e-01 1.680821e-01 -5.932127e-01 6.284218e-01 -3.088105e-01 4.272221e-01 -1.507797e+00 1.597289e+00 < Transition dipole moment: 0 -> 12 1.790148e-01 1.046971e+00 -4.681290e-03 1.062176e+00 4.550104e-01 2.661136e+00 -1.189866e-02 2.699782e+00 < Transition dipole moment: 0 -> 13 -1.140389e-01 -7.267573e-01 3.494434e-02 7.364795e-01 -2.898580e-01 -1.847233e+00 8.881968e-02 1.871945e+00 < Transition dipole moment: 0 -> 14 5.847274e-03 -2.199368e-02 7.289465e-04 2.276936e-02 1.486229e-02 -5.590236e-02 1.852798e-03 5.787395e-02 < Transition dipole moment: 0 -> 15 -4.703766e-03 -2.027703e-02 1.905581e-02 2.822069e-02 -1.195578e-02 -5.153907e-02 4.843506e-02 7.172985e-02 < Transition dipole moment: 0 -> 16 -3.136346e-03 2.592363e-02 3.133911e-03 2.630005e-02 -7.971799e-03 6.589131e-02 7.965608e-03 6.684807e-02 < Transition dipole moment: 0 -> 17 5.714776e-03 -3.897821e-02 1.925711e-02 4.384969e-02 1.452551e-02 -9.907274e-02 4.894671e-02 1.114548e-01 < Transition dipole moment: 0 -> 18 1.209606e-02 4.428754e-02 5.354545e-01 5.374191e-01 3.074513e-02 1.125677e-01 1.360990e+00 1.365983e+00 < Transition dipole moment: 0 -> 19 1.830283e-01 3.811787e-01 -6.835621e-02 4.283330e-01 4.652116e-01 9.688599e-01 -1.737442e-01 1.088714e+00 < Transition dipole moment: 0 -> 20 -4.303971e-01 3.588651e-01 3.919400e-02 5.617491e-01 -1.093960e+00 9.121444e-01 9.962122e-02 1.427824e+00 < Transition dipole moment: 0 -> 21 1.152535e-02 -1.001048e-02 -3.860169e-03 1.574625e-02 2.929453e-02 -2.544412e-02 -9.811573e-03 4.002299e-02 < Transition dipole moment: 0 -> 22 -7.585470e-03 4.048028e-03 5.545132e-03 1.023105e-02 -1.928035e-02 1.028906e-02 1.409432e-02 2.600474e-02 < Transition dipole moment: 0 -> 23 -1.116285e-02 8.645036e-03 9.173401e-05 1.411929e-02 -2.837315e-02 2.197349e-02 2.331646e-04 3.588766e-02 < Transition dipole moment: 0 -> 24 -5.009801e-03 -3.970406e-04 8.012282e-03 9.457928e-03 -1.273365e-02 -1.009177e-03 2.036519e-02 2.403966e-02 < Transition dipole moment: 0 -> 25 -2.626744e-03 1.488610e-02 -1.732595e-02 2.299314e-02 -6.676518e-03 3.783670e-02 -4.403819e-02 5.844274e-02 < Transition dipole moment: 0 -> 26 -1.127249e-03 -1.846622e-03 1.093940e-02 1.115128e-02 -2.865182e-03 -4.693646e-03 2.780518e-02 2.834374e-02 < Transition dipole moment: 0 -> 27 5.970581e-03 7.993532e-03 -4.440248e-03 1.092063e-02 1.517571e-02 2.031754e-02 -1.128599e-02 2.775748e-02 < Transition dipole moment: 0 -> 28 2.808636e-01 -2.425193e-01 -3.627442e-02 3.728482e-01 7.138841e-01 -6.164228e-01 -9.220039e-02 9.476859e-01 < Transition dipole moment: 0 -> 29 1.951803e-02 -1.269985e-02 3.572818e-02 4.264672e-02 4.960990e-02 -3.227981e-02 9.081200e-02 1.083972e-01 < Transition dipole moment: 0 -> 30 -1.406186e-03 1.684071e-02 -4.273910e-01 4.277249e-01 -3.574168e-03 4.280482e-02 -1.086320e+00 1.087169e+00 < Transition dipole moment: 0 -> 31 -1.729710e-01 -2.441105e-01 -2.896929e-02 3.005796e-01 -4.396485e-01 -6.204671e-01 -7.363262e-02 7.639974e-01 < Transition dipole moment: 0 -> 32 -5.046722e-03 3.107298e-02 8.304069e-02 8.880741e-02 -1.282749e-02 7.897965e-02 2.110684e-01 2.257260e-01 < Transition dipole moment: 0 -> 33 -1.296784e-02 -4.577847e-02 2.493785e-01 2.538769e-01 -3.296096e-02 -1.163573e-01 6.338572e-01 6.452909e-01 < Transition dipole moment: 0 -> 34 1.003259e-02 2.482521e-02 4.987063e-01 4.994246e-01 2.550030e-02 6.309941e-02 1.267585e+00 1.269411e+00 < Transition dipole moment: 0 -> 35 3.172793e-02 5.963482e-01 -8.347469e-03 5.972499e-01 8.064437e-02 1.515766e+00 -2.121716e-02 1.518058e+00 < Transition dipole moment: 0 -> 36 3.818440e-03 -1.520771e-03 -3.655893e-03 5.500799e-03 9.705509e-03 -3.865415e-03 -9.292356e-03 1.398164e-02 < Transition dipole moment: 0 -> 37 6.750743e-03 1.213542e-03 -1.531028e-03 7.027749e-03 1.715868e-02 3.084517e-03 -3.891487e-03 1.786276e-02 < Transition dipole moment: 0 -> 38 -1.337268e-03 5.243780e-03 3.600077e-03 6.499697e-03 -3.398998e-03 1.332836e-02 9.150486e-03 1.652059e-02 < Transition dipole moment: 0 -> 39 -5.557505e-03 5.135041e-03 1.094717e-01 1.097329e-01 -1.412577e-02 1.305197e-02 2.782494e-01 2.789133e-01 < Transition dipole moment: 0 -> 40 1.719999e-02 -9.193607e-02 2.769257e-03 9.357217e-02 4.371803e-02 -2.336782e-01 7.038751e-03 2.378368e-01 < Transition dipole moment: 0 -> 41 -1.132600e-01 2.064838e-03 -4.769893e-04 1.132798e-01 -2.878782e-01 5.248295e-03 -1.212386e-03 2.879286e-01 < Transition dipole moment: 0 -> 42 6.425199e-01 -1.430232e-02 -2.198441e-03 6.426828e-01 1.633123e+00 -3.635289e-02 -5.587880e-03 1.633537e+00 < Transition dipole moment: 0 -> 43 4.552570e-01 7.383560e-03 4.592370e-03 4.553400e-01 1.157148e+00 1.876714e-02 1.167264e-02 1.157359e+00 < Transition dipole moment: 0 -> 44 -1.891244e-02 2.687974e-03 1.152148e-01 1.167877e-01 -4.807065e-02 6.832149e-03 2.928470e-01 2.968448e-01 < Transition dipole moment: 0 -> 45 -6.038713e-02 1.177222e-01 -5.399871e-03 1.324171e-01 -1.534888e-01 2.992201e-01 -1.372511e-02 3.365707e-01 < Transition dipole moment: 0 -> 46 4.063389e-03 3.923527e-04 -9.607428e-04 4.193816e-03 1.032811e-02 9.972613e-04 -2.441965e-03 1.065962e-02 < Transition dipole moment: 0 -> 47 -1.189803e-02 -2.660615e-04 1.779447e-04 1.190234e-02 -3.024179e-02 -6.762610e-04 4.522905e-04 3.025274e-02 < Transition dipole moment: 0 -> 48 7.676692e-01 -3.526626e-03 2.423337e-03 7.676811e-01 1.951221e+00 -8.963790e-03 6.159509e-03 1.951251e+00 < Transition dipole moment: 0 -> 49 7.197465e-03 6.055348e-03 2.365784e-03 9.698849e-03 1.829414e-02 1.539116e-02 6.013224e-03 2.465202e-02 < < < ********** DONE: MNDO-CIS ********** < < < Energies: < | kind | [a.u.] | [eV] | < Core kinetic: 2.049507e-05 5.577038e-04 < Core repulsion: 2.207330e+01 6.006498e+02 < Electronic < (inc. core rep.): -1.225093e+01 -3.333674e+02 < Total: -1.225091e+01 -3.333668e+02 < Error: 2.675361e-07 7.280087e-06 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 2.251670e-05 3.778741e-02 -7.901774e-07 1.191532e-05 1.999623e-02 -4.181438e-07 < Atom coordinates: 1 C 2.822849e+00 -2.834226e-02 3.779211e-03 1.493787e+00 -1.499808e-02 1.999872e-03 < Atom coordinates: 2 H -6.614989e-01 1.967522e+00 1.887121e-03 -3.500502e-01 1.041168e+00 9.986213e-04 < Atom coordinates: 3 H -6.956675e-01 -9.836231e-01 -1.738578e+00 -3.681314e-01 -5.205109e-01 -9.200156e-01 < Atom coordinates: 4 H -6.992711e-01 -9.842027e-01 1.703822e+00 -3.700383e-01 -5.208176e-01 9.016235e-01 < Atom coordinates: 5 H 3.499665e+00 9.826922e-01 -1.702142e+00 1.851943e+00 5.200183e-01 -9.007348e-01 < Atom coordinates: 6 H 3.458280e+00 9.902541e-01 1.719718e+00 1.830043e+00 5.240199e-01 9.100357e-01 < Atom coordinates: 7 H 3.514975e+00 -1.965609e+00 -1.634423e-06 1.860045e+00 -1.040156e+00 -8.648994e-07 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.409688e+00 4.008515e-03 9.965584e-04 7.459748e-01 2.121215e-03 5.273560e-04 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04 < < | i-th | atom type | px[a.u.] | py[a.u.] | pz[a.u.] | | px[u] | py[u] | pz[u] | [u] = [(g/Mol)*(angst/fs)] < Atom momenta: 0 C 2.861307e-03 -9.042667e-04 -1.004032e-04 2.384146e-01 -7.534683e-02 -8.365965e-03 < Atom momenta: 1 C -3.081507e-03 4.614219e-04 -3.063848e-05 -2.567625e-01 3.844737e-02 -2.552911e-03 < Atom momenta: 2 H -1.010277e-03 1.369624e-03 -2.776624e-05 -8.418000e-02 1.141221e-01 -2.313585e-03 < Atom momenta: 3 H -6.324882e-04 -2.195617e-04 -3.147249e-04 -5.270125e-02 -1.829469e-02 -2.622404e-02 < Atom momenta: 4 H -7.722371e-04 -3.553655e-04 4.738899e-04 -6.434565e-02 -2.961036e-02 3.948625e-02 < Atom momenta: 5 H 8.668413e-04 3.689041e-04 -7.014862e-04 7.222841e-02 3.073845e-02 -5.845042e-02 < Atom momenta: 6 H 8.683735e-04 4.008875e-04 7.185527e-04 7.235608e-02 3.340343e-02 5.987246e-02 < Atom momenta: 7 H 8.999876e-04 -1.121644e-03 -1.742348e-05 7.499029e-02 -9.345948e-02 -1.451788e-03 < < Time in [fs]: 0.100000 < ========== DONE: MD step 2 < < ========== START: MD step 3 < ********** START: MNDO-SCF ********** < | RMS density | DIIS error | DIIS on/off | damping on/off | < < < < MNDO-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.315565e+00 -3.579863e+01 < Energy of MO: 1 occ -9.011789e-01 -2.452252e+01 < Energy of MO: 2 occ -5.664754e-01 -1.541470e+01 < Energy of MO: 3 occ -5.600738e-01 -1.524051e+01 < Energy of MO: 4 occ -4.863121e-01 -1.323333e+01 < Energy of MO: 5 occ -4.692123e-01 -1.276802e+01 < Energy of MO: 6 occ -4.631343e-01 -1.260263e+01 < Energy of MO: 7 unocc 1.376280e-01 3.745078e+00 < Energy of MO: 8 unocc 1.424998e-01 3.877649e+00 < Energy of MO: 9 unocc 1.581569e-01 4.303702e+00 < Energy of MO: 10 unocc 1.722425e-01 4.686995e+00 < Energy of MO: 11 unocc 1.779969e-01 4.843581e+00 < Energy of MO: 12 unocc 2.129148e-01 5.793753e+00 < Energy of MO: 13 unocc 2.198452e-01 5.982341e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.255205e+01 -3.415614e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.207267e+01 6.006326e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -1.986408e-02 -3.184317e-02 -1.219326e-02 3.946194e-02 -5.048946e-02 -8.093729e-02 -3.099217e-02 1.003023e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 7.791956e-03 -2.056969e-02 1.932768e-03 2.208081e-02 1.980518e-02 -5.228295e-02 4.912608e-03 5.612384e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -2.765604e-02 -1.127348e-02 -1.412603e-02 3.303774e-02 -7.029464e-02 -2.865434e-02 -3.590478e-02 8.397358e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 1.051092e-02 < Mulliken charge(SCF): 0 1 C 4.000000e+00 1.158563e-02 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.420683e-04 < Mulliken charge(SCF): 0 3 H 1.000000e+00 -7.288534e-03 < Mulliken charge(SCF): 0 4 H 1.000000e+00 -5.760960e-03 < Mulliken charge(SCF): 0 5 H 1.000000e+00 -5.526577e-03 < Mulliken charge(SCF): 0 6 H 1.000000e+00 -5.926263e-03 < Mulliken charge(SCF): 0 7 H 1.000000e+00 1.463714e-03 < < | [a.u.] | [Kcal/mol] | < Heats of formation: -2.738286e-02 -1.718300e+01 < < ********** DONE: MNDO-SCF ********** < < < ********** START: MNDO-CIS ********** < ----------- START: Calculation of the CIS matrix ----------- < ----------- DONE: Calculation of the CIS matrix ----------- < < ====== START: Direct-CIS ===== < < ====== DONE: Direct-CIS ===== < < < | i-th | e[a.u.] | e[eV] | dominant eigenvector coefficients (occ. -> vir.) | < Excitation energies: 1 3.010953e-01 8.193286e+00 6.654064e-01 (6 -> 7) < Excitation energies: 2 3.326064e-01 9.050753e+00 5.826017e-01 (5 -> 7) < Excitation energies: 3 3.369307e-01 9.168424e+00 3.897018e-01 (6 -> 10) < Excitation energies: 4 3.393379e-01 9.233928e+00 4.995664e-01 (6 -> 8) < Excitation energies: 5 3.395728e-01 9.240319e+00 3.841511e-01 (6 -> 9) < Excitation energies: 6 3.412180e-01 9.285088e+00 -5.498628e-01 (6 -> 10) < Excitation energies: 7 3.418686e-01 9.302794e+00 5.546913e-01 (5 -> 9) < Excitation energies: 8 3.423184e-01 9.315033e+00 5.950453e-01 (5 -> 7) < Excitation energies: 9 3.479499e-01 9.468273e+00 5.724486e-01 (4 -> 9) < Excitation energies: 10 3.515705e-01 9.566797e+00 -6.608310e-01 (5 -> 11) < Excitation energies: 11 3.553019e-01 9.668335e+00 7.317828e-01 (4 -> 7) < Excitation energies: 12 3.586434e-01 9.759261e+00 -4.570502e-01 (5 -> 9) < Excitation energies: 13 3.590900e-01 9.771414e+00 5.195020e-01 (6 -> 11) < Excitation energies: 14 3.736935e-01 1.016880e+01 8.968568e-01 (4 -> 10) < Excitation energies: 15 3.739996e-01 1.017713e+01 7.636552e-01 (4 -> 11) < Excitation energies: 16 3.933890e-01 1.070474e+01 6.731245e-01 (6 -> 12) < Excitation energies: 17 3.947185e-01 1.074092e+01 6.321956e-01 (5 -> 12) < Excitation energies: 18 4.019942e-01 1.093891e+01 8.509814e-01 (6 -> 13) < Excitation energies: 19 4.068522e-01 1.107110e+01 8.010609e-01 (5 -> 13) < Excitation energies: 20 4.128960e-01 1.123556e+01 -7.989290e-01 (4 -> 13) < Excitation energies: 21 4.332592e-01 1.178968e+01 8.817148e-01 (4 -> 12) < Excitation energies: 22 4.489951e-01 1.221788e+01 6.680907e-01 (3 -> 9) < Excitation energies: 23 4.536545e-01 1.234467e+01 6.164932e-01 (2 -> 9) < Excitation energies: 24 4.593397e-01 1.249937e+01 8.475590e-01 (3 -> 7) < Excitation energies: 25 4.625532e-01 1.258681e+01 7.265669e-01 (3 -> 8) < Excitation energies: 26 4.651287e-01 1.265690e+01 7.653782e-01 (2 -> 7) < Excitation energies: 27 4.720673e-01 1.284571e+01 8.040925e-01 (2 -> 8) < Excitation energies: 28 4.817402e-01 1.310892e+01 9.093247e-01 (3 -> 10) < Excitation energies: 29 4.852009e-01 1.320309e+01 7.021433e-01 (3 -> 11) < Excitation energies: 30 4.907938e-01 1.335529e+01 7.015883e-01 (2 -> 10) < Excitation energies: 31 4.943314e-01 1.345155e+01 9.211809e-01 (2 -> 11) < Excitation energies: 32 5.277537e-01 1.436102e+01 8.143451e-01 (3 -> 13) < Excitation energies: 33 5.343994e-01 1.454187e+01 7.132165e-01 (2 -> 13) < Excitation energies: 34 5.357990e-01 1.457995e+01 8.312759e-01 (3 -> 12) < Excitation energies: 35 5.417852e-01 1.474284e+01 8.994540e-01 (2 -> 12) < Excitation energies: 36 7.737082e-01 2.105384e+01 9.867475e-01 (1 -> 7) < Excitation energies: 37 7.772828e-01 2.115111e+01 9.811822e-01 (1 -> 8) < Excitation energies: 38 7.958980e-01 2.165766e+01 9.737759e-01 (1 -> 9) < Excitation energies: 39 8.068346e-01 2.195526e+01 9.853436e-01 (1 -> 10) < Excitation energies: 40 8.110357e-01 2.206958e+01 9.827450e-01 (1 -> 11) < Excitation energies: 41 8.523878e-01 2.319484e+01 9.442970e-01 (1 -> 13) < Excitation energies: 42 8.578829e-01 2.334437e+01 9.496353e-01 (1 -> 12) < Excitation energies: 43 1.156845e+00 3.147960e+01 8.522354e-01 (0 -> 9) < Excitation energies: 44 1.182142e+00 3.216797e+01 9.879741e-01 (0 -> 7) < Excitation energies: 45 1.187277e+00 3.230771e+01 9.453400e-01 (0 -> 8) < Excitation energies: 46 1.208997e+00 3.289875e+01 9.933214e-01 (0 -> 10) < Excitation energies: 47 1.214371e+00 3.304499e+01 9.923984e-01 (0 -> 11) < Excitation energies: 48 1.251848e+00 3.406479e+01 8.965468e-01 (0 -> 13) < Excitation energies: 49 1.264409e+00 3.440659e+01 9.869609e-01 (0 -> 12) < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total dipole moment: 0 -1.986408e-02 -3.184317e-02 -1.219326e-02 3.946194e-02 -5.048946e-02 -8.093729e-02 -3.099217e-02 1.003023e-01 < Total dipole moment: 1 -5.932906e-03 -2.763008e-02 -7.681604e-03 2.928528e-02 -1.507995e-02 -7.022867e-02 -1.952469e-02 7.443578e-02 < Total dipole moment: 2 3.400266e-03 -2.394214e-02 -5.297439e-03 2.475582e-02 8.642616e-03 -6.085486e-02 -1.346475e-02 6.292303e-02 < Total dipole moment: 3 3.649541e-02 -1.856333e-02 2.106781e-03 4.099940e-02 9.276209e-02 -4.718330e-02 5.354903e-03 1.042101e-01 < Total dipole moment: 4 3.708114e-02 -2.090488e-02 4.139034e-04 4.256990e-02 9.425089e-02 -5.313492e-02 1.052038e-03 1.082019e-01 < Total dipole moment: 5 1.425568e-02 -2.219969e-02 -2.430333e-03 2.649448e-02 3.623433e-02 -5.642601e-02 -6.177292e-03 6.734226e-02 < Total dipole moment: 6 2.672856e-02 -1.909700e-02 -1.514378e-03 3.288471e-02 6.793723e-02 -4.853973e-02 -3.849165e-03 8.358462e-02 < Total dipole moment: 7 -8.124499e-03 -2.946034e-02 -7.680429e-03 3.151044e-02 -2.065042e-02 -7.488072e-02 -1.952171e-02 8.009157e-02 < Total dipole moment: 8 -3.674189e-02 -2.817737e-02 -1.259221e-02 4.798431e-02 -9.338859e-02 -7.161974e-02 -3.200622e-02 1.219640e-01 < Total dipole moment: 9 3.532871e-03 -3.384934e-02 -1.429813e-02 3.691471e-02 8.979664e-03 -8.603645e-02 -3.634224e-02 9.382784e-02 < Total dipole moment: 10 -4.583959e-02 -3.416666e-02 -8.721505e-03 5.783332e-02 -1.165126e-01 -8.684301e-02 -2.216786e-02 1.469977e-01 < Total dipole moment: 11 -1.787136e-02 -3.002550e-02 -1.313843e-02 3.733007e-02 -4.542447e-02 -7.631722e-02 -3.339456e-02 9.488360e-02 < Total dipole moment: 12 -4.089533e-03 -2.905265e-02 -7.077632e-03 3.018069e-02 -1.039456e-02 -7.384449e-02 -1.798955e-02 7.671167e-02 < Total dipole moment: 13 1.090239e-02 -2.677476e-02 -3.842200e-03 2.916354e-02 2.771111e-02 -6.805466e-02 -9.765900e-03 7.412635e-02 < Total dipole moment: 14 2.080127e-02 -2.665063e-02 -2.040543e-02 3.948836e-02 5.287156e-02 -6.773916e-02 -5.186544e-02 1.003694e-01 < Total dipole moment: 15 -1.969776e-02 -4.405953e-02 -8.472896e-03 4.900034e-02 -5.006671e-02 -1.119882e-01 -2.153596e-02 1.245465e-01 < Total dipole moment: 16 -1.889232e-02 -1.606511e-02 8.083541e-03 2.608355e-02 -4.801951e-02 -4.083345e-02 2.054632e-02 6.629777e-02 < Total dipole moment: 17 -4.632107e-02 -1.649304e-02 -6.956600e-03 4.965940e-02 -1.177364e-01 -4.192113e-02 -1.768192e-02 1.262216e-01 < Total dipole moment: 18 1.235347e-01 1.037244e-03 1.501696e-02 1.244484e-01 3.139939e-01 2.636411e-03 3.816930e-02 3.163163e-01 < Total dipole moment: 19 3.084242e-02 -1.464242e-02 -3.389964e-03 3.430958e-02 7.839364e-02 -3.721732e-02 -8.616431e-03 8.720627e-02 < Total dipole moment: 20 3.621084e-02 -2.364011e-02 -1.137087e-02 4.471439e-02 9.203878e-02 -6.008719e-02 -2.890189e-02 1.136527e-01 < Total dipole moment: 21 -9.682435e-02 -1.528566e-02 -9.046514e-03 9.844006e-02 -2.461030e-01 -3.885227e-02 -2.299395e-02 2.502097e-01 < Total dipole moment: 22 -7.066975e-02 -4.919017e-02 -6.049365e-03 8.631617e-02 -1.796246e-01 -1.250290e-01 -1.537595e-02 2.193939e-01 < Total dipole moment: 23 -6.237570e-03 -2.325411e-02 -2.125447e-02 3.211563e-02 -1.585432e-02 -5.910607e-02 -5.402348e-02 8.162980e-02 < Total dipole moment: 24 -1.326650e-01 -5.953418e-02 -2.488519e-02 1.475249e-01 -3.372009e-01 -1.513208e-01 -6.325186e-02 3.749709e-01 < Total dipole moment: 25 -7.625230e-02 -5.849665e-02 -1.700791e-02 9.759887e-02 -1.938140e-01 -1.486837e-01 -4.322981e-02 2.480716e-01 < Total dipole moment: 26 -7.276275e-02 -3.994210e-02 -3.268316e-02 8.920750e-02 -1.849445e-01 -1.015227e-01 -8.307233e-02 2.267429e-01 < Total dipole moment: 27 -1.267889e-02 -3.240123e-02 -2.581407e-02 4.332390e-02 -3.222654e-02 -8.235572e-02 -6.561283e-02 1.101184e-01 < Total dipole moment: 28 -5.902101e-02 -5.113402e-02 -1.775502e-02 8.008376e-02 -1.500165e-01 -1.299697e-01 -4.512877e-02 2.035527e-01 < Total dipole moment: 29 -5.016344e-02 -5.017797e-02 -1.864507e-02 7.336102e-02 -1.275028e-01 -1.275397e-01 -4.739105e-02 1.864651e-01 < Total dipole moment: 30 -3.024701e-02 -4.271301e-02 -1.990133e-02 5.599416e-02 -7.688024e-02 -1.085657e-01 -5.058416e-02 1.423230e-01 < Total dipole moment: 31 -2.396661e-02 -4.155174e-02 -2.074381e-02 5.226137e-02 -6.091705e-02 -1.056140e-01 -5.272551e-02 1.328352e-01 < Total dipole moment: 32 -3.992019e-02 -4.275822e-02 -3.179248e-03 5.858322e-02 -1.014670e-01 -1.086806e-01 -8.080843e-03 1.489037e-01 < Total dipole moment: 33 -1.402242e-02 -1.499882e-02 -1.603143e-02 2.604994e-02 -3.564145e-02 -3.812321e-02 -4.074783e-02 6.621236e-02 < Total dipole moment: 34 -1.317774e-01 -3.485518e-02 -7.570546e-03 1.365191e-01 -3.349447e-01 -8.859304e-02 -1.924241e-02 3.469970e-01 < Total dipole moment: 35 -7.898448e-02 -4.837545e-03 -1.979209e-02 8.157007e-02 -2.007586e-01 -1.229582e-02 -5.030650e-02 2.073305e-01 < Total dipole moment: 36 -7.218931e-02 -5.787618e-02 -3.658937e-02 9.949739e-02 -1.834870e-01 -1.471066e-01 -9.300092e-02 2.528972e-01 < Total dipole moment: 37 1.059971e-02 -5.801367e-02 -2.171795e-02 6.284591e-02 2.694178e-02 -1.474561e-01 -5.520154e-02 1.597384e-01 < Total dipole moment: 38 1.994601e-02 -4.710307e-02 -1.506244e-02 5.332373e-02 5.069771e-02 -1.197241e-01 -3.828492e-02 1.355354e-01 < Total dipole moment: 39 5.893141e-02 -3.502992e-02 -2.304315e-02 7.232560e-02 1.497887e-01 -8.903719e-02 -5.856986e-02 1.838334e-01 < Total dipole moment: 40 -5.511865e-03 -6.503818e-02 -1.134233e-02 6.624948e-02 -1.400977e-02 -1.653106e-01 -2.882933e-02 1.683894e-01 < Total dipole moment: 41 7.806251e-02 -3.113874e-02 -1.161271e-02 8.484239e-02 1.984152e-01 -7.914679e-02 -2.951656e-02 2.156479e-01 < Total dipole moment: 42 -7.234252e-02 -2.719948e-02 -1.235583e-02 7.826824e-02 -1.838764e-01 -6.913419e-02 -3.140539e-02 1.989381e-01 < Total dipole moment: 43 -2.642548e-02 -5.902905e-02 -2.223642e-02 6.839001e-02 -6.716688e-02 -1.500369e-01 -5.651936e-02 1.738301e-01 < Total dipole moment: 44 -1.284833e-01 -7.167438e-02 -4.380716e-02 1.535065e-01 -3.265720e-01 -1.821781e-01 -1.113467e-01 3.901746e-01 < Total dipole moment: 45 -4.403099e-02 -7.076583e-02 -2.834811e-02 8.803491e-02 -1.119156e-01 -1.798688e-01 -7.205371e-02 2.237625e-01 < Total dipole moment: 46 4.607581e-03 -4.841739e-02 -3.018656e-02 5.724249e-02 1.171130e-02 -1.230648e-01 -7.672660e-02 1.454959e-01 < Total dipole moment: 47 -6.124123e-02 -7.899810e-02 -1.827891e-02 1.016135e-01 -1.556597e-01 -2.007932e-01 -4.646035e-02 2.582758e-01 < Total dipole moment: 48 2.151067e-02 -4.736826e-02 -1.921907e-02 5.546020e-02 5.467468e-02 -1.203981e-01 -4.885002e-02 1.409658e-01 < Total dipole moment: 49 -1.399032e-01 -4.007748e-02 -1.941428e-02 1.468197e-01 -3.555985e-01 -1.018668e-01 -4.934619e-02 3.731785e-01 < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic dipole moment: 0 7.791956e-03 -2.056969e-02 1.932768e-03 2.208081e-02 1.980518e-02 -5.228295e-02 4.912608e-03 5.612384e-02 < Electronic dipole moment: 1 2.172313e-02 -1.635660e-02 6.444421e-03 2.794572e-02 5.521470e-02 -4.157433e-02 1.638009e-02 7.103095e-02 < Electronic dipole moment: 2 3.105630e-02 -1.266865e-02 8.828586e-03 3.468332e-02 7.893726e-02 -3.220051e-02 2.244003e-02 8.815622e-02 < Electronic dipole moment: 3 6.415144e-02 -7.289852e-03 1.623281e-02 6.657367e-02 1.630567e-01 -1.852896e-02 4.125969e-02 1.692134e-01 < Electronic dipole moment: 4 6.473718e-02 -9.631399e-03 1.453993e-02 6.704533e-02 1.645455e-01 -2.448058e-02 3.695682e-02 1.704123e-01 < Electronic dipole moment: 5 4.191172e-02 -1.092621e-02 1.169569e-02 4.486383e-02 1.065290e-01 -2.777167e-02 2.972749e-02 1.140325e-01 < Electronic dipole moment: 6 5.438459e-02 -7.823513e-03 1.261165e-02 5.637327e-02 1.382319e-01 -1.988539e-02 3.205562e-02 1.432866e-01 < Electronic dipole moment: 7 1.953154e-02 -1.818685e-02 6.445597e-03 2.745521e-02 4.964422e-02 -4.622638e-02 1.638308e-02 6.978418e-02 < Electronic dipole moment: 8 -9.085854e-03 -1.690388e-02 1.533812e-03 1.925218e-02 -2.309394e-02 -4.296540e-02 3.898562e-03 4.893418e-02 < Electronic dipole moment: 9 3.118891e-02 -2.257586e-02 -1.721096e-04 3.850256e-02 7.927431e-02 -5.738211e-02 -4.374590e-04 9.786375e-02 < Electronic dipole moment: 10 -1.818355e-02 -2.289318e-02 5.404520e-03 2.973126e-02 -4.621799e-02 -5.818867e-02 1.373692e-02 7.556935e-02 < Electronic dipole moment: 11 9.784676e-03 -1.875202e-02 9.875959e-04 2.117436e-02 2.487017e-02 -4.766288e-02 2.510219e-03 5.381986e-02 < Electronic dipole moment: 12 2.356650e-02 -1.777917e-02 7.048394e-03 3.035060e-02 5.990009e-02 -4.519015e-02 1.791523e-02 7.714354e-02 < Electronic dipole moment: 13 3.855842e-02 -1.550128e-02 1.028383e-02 4.281120e-02 9.800576e-02 -3.940032e-02 2.613888e-02 1.088152e-01 < Electronic dipole moment: 14 4.845731e-02 -1.537715e-02 -6.279404e-03 5.122497e-02 1.231662e-01 -3.908482e-02 -1.596066e-02 1.302009e-01 < Electronic dipole moment: 15 7.958280e-03 -3.278604e-02 5.653129e-03 3.420843e-02 2.022793e-02 -8.333383e-02 1.436882e-02 8.694918e-02 < Electronic dipole moment: 16 8.763711e-03 -4.791628e-03 2.220957e-02 2.435215e-02 2.227514e-02 -1.217911e-02 5.645110e-02 6.189700e-02 < Electronic dipole moment: 17 -1.866503e-02 -5.219557e-03 7.169425e-03 2.066465e-02 -4.744179e-02 -1.326679e-02 1.822286e-02 5.252432e-02 < Electronic dipole moment: 18 1.511907e-01 1.231073e-02 2.914298e-02 1.544652e-01 3.842886e-01 3.129075e-02 7.407408e-02 3.926115e-01 < Electronic dipole moment: 19 5.849846e-02 -3.368936e-03 1.073606e-02 5.957082e-02 1.486883e-01 -8.562984e-03 2.728835e-02 1.514139e-01 < Electronic dipole moment: 20 6.386687e-02 -1.236663e-02 2.755151e-03 6.511146e-02 1.623334e-01 -3.143285e-02 7.002896e-03 1.654968e-01 < Electronic dipole moment: 21 -6.916832e-02 -4.012172e-03 5.079512e-03 6.947053e-02 -1.758084e-01 -1.019793e-02 1.291083e-02 1.765765e-01 < Electronic dipole moment: 22 -4.301371e-02 -3.791669e-02 8.076660e-03 5.790584e-02 -1.093300e-01 -9.637462e-02 2.052883e-02 1.471820e-01 < Electronic dipole moment: 23 2.141847e-02 -1.198063e-02 -7.128445e-03 2.555584e-02 5.444032e-02 -3.045173e-02 -1.811870e-02 6.495648e-02 < Electronic dipole moment: 24 -1.050090e-01 -4.826069e-02 -1.075917e-02 1.160678e-01 -2.669062e-01 -1.226665e-01 -2.734708e-02 2.950150e-01 < Electronic dipole moment: 25 -4.859626e-02 -4.722317e-02 -2.881886e-03 6.782278e-02 -1.235194e-01 -1.200293e-01 -7.325025e-03 1.723883e-01 < Electronic dipole moment: 26 -4.510672e-02 -2.866861e-02 -1.855714e-02 5.657626e-02 -1.146499e-01 -7.286836e-02 -4.716755e-02 1.438025e-01 < Electronic dipole moment: 27 1.497714e-02 -2.112774e-02 -1.168804e-02 2.841314e-02 3.806811e-02 -5.370138e-02 -2.970805e-02 7.221902e-02 < Electronic dipole moment: 28 -3.136497e-02 -3.986054e-02 -3.628995e-03 5.085070e-02 -7.972183e-02 -1.013154e-01 -9.223987e-03 1.292496e-01 < Electronic dipole moment: 29 -2.250741e-02 -3.890449e-02 -4.519044e-03 4.517261e-02 -5.720813e-02 -9.888537e-02 -1.148627e-02 1.148173e-01 < Electronic dipole moment: 30 -2.590972e-03 -3.143953e-02 -5.775309e-03 3.207041e-02 -6.585595e-03 -7.991133e-02 -1.467937e-02 8.151487e-02 < Electronic dipole moment: 31 3.689430e-03 -3.027825e-02 -6.617781e-03 3.121185e-02 9.377598e-03 -7.695966e-02 -1.682072e-02 7.933262e-02 < Electronic dipole moment: 32 -1.226415e-02 -3.148474e-02 1.094678e-02 3.551802e-02 -3.117237e-02 -8.002623e-02 2.782394e-02 9.027783e-02 < Electronic dipole moment: 33 1.363361e-02 -3.725339e-03 -1.905400e-03 1.426128e-02 3.465320e-02 -9.468868e-03 -4.843045e-03 3.624857e-02 < Electronic dipole moment: 34 -1.041213e-01 -2.358170e-02 6.555480e-03 1.069594e-01 -2.646501e-01 -5.993870e-02 1.666237e-02 2.718638e-01 < Electronic dipole moment: 35 -5.132844e-02 6.435938e-03 -5.666069e-03 5.203974e-02 -1.304639e-01 1.635853e-02 -1.440171e-02 1.322719e-01 < Electronic dipole moment: 36 -4.453327e-02 -4.660270e-02 -2.246334e-02 6.826145e-02 -1.131923e-01 -1.184523e-01 -5.709613e-02 1.735033e-01 < Electronic dipole moment: 37 3.825574e-02 -4.674018e-02 -7.591927e-03 6.087515e-02 9.723642e-02 -1.188017e-01 -1.929676e-02 1.547292e-01 < Electronic dipole moment: 38 4.760205e-02 -3.582959e-02 -9.364181e-04 5.958684e-02 1.209924e-01 -9.106974e-02 -2.380138e-03 1.514547e-01 < Electronic dipole moment: 39 8.658744e-02 -2.375644e-02 -8.917124e-03 9.022898e-02 2.200834e-01 -6.038285e-02 -2.266507e-02 2.293392e-01 < Electronic dipole moment: 40 2.214417e-02 -5.376470e-02 2.783698e-03 5.821302e-02 5.628488e-02 -1.366563e-01 7.075456e-03 1.479628e-01 < Electronic dipole moment: 41 1.057185e-01 -1.986525e-02 2.513318e-03 1.075981e-01 2.687098e-01 -5.049245e-02 6.388220e-03 2.734872e-01 < Electronic dipole moment: 42 -4.468648e-02 -1.592600e-02 1.770198e-03 4.747265e-02 -1.135817e-01 -4.047985e-02 4.499394e-03 1.206635e-01 < Electronic dipole moment: 43 1.230556e-03 -4.775557e-02 -8.110397e-03 4.845500e-02 3.127763e-03 -1.213826e-01 -2.061458e-02 1.231604e-01 < Electronic dipole moment: 44 -1.008273e-01 -6.040090e-02 -2.968114e-02 1.212245e-01 -2.562774e-01 -1.535238e-01 -7.544195e-02 3.081220e-01 < Electronic dipole moment: 45 -1.637495e-02 -5.949235e-02 -1.422208e-02 6.332255e-02 -4.162098e-02 -1.512145e-01 -3.614893e-02 1.609499e-01 < Electronic dipole moment: 46 3.226362e-02 -3.714391e-02 -1.606054e-02 5.175473e-02 8.200595e-02 -9.441042e-02 -4.082182e-02 1.315474e-01 < Electronic dipole moment: 47 -3.358519e-02 -6.772461e-02 -4.152880e-03 7.570888e-02 -8.536506e-02 -1.721388e-01 -1.055557e-02 1.924328e-01 < Electronic dipole moment: 48 4.916671e-02 -3.609477e-02 -5.093046e-03 6.120569e-02 1.249693e-01 -9.174378e-02 -1.294524e-02 1.555694e-01 < Electronic dipole moment: 49 -1.122471e-01 -2.880399e-02 -5.288255e-03 1.160045e-01 -2.853038e-01 -7.321246e-02 -1.344141e-02 2.948542e-01 < < | from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Transition dipole moment: 0 -> 1 -2.371075e-01 -2.253536e-01 -4.334319e-02 3.299740e-01 -6.026672e-01 -5.727919e-01 -1.101674e-01 8.387105e-01 < Transition dipole moment: 0 -> 2 -4.828874e-02 -3.169802e-02 -5.113921e-02 7.714782e-02 -1.227378e-01 -8.056833e-02 -1.299829e-01 1.960902e-01 < Transition dipole moment: 0 -> 3 2.721627e-01 2.688909e-01 7.460589e-01 8.384383e-01 6.917688e-01 6.834527e-01 1.896293e+00 2.131098e+00 < Transition dipole moment: 0 -> 4 3.890871e-01 5.752886e-01 -5.648527e-01 8.952118e-01 9.889608e-01 1.462238e+00 -1.435713e+00 2.275402e+00 < Transition dipole moment: 0 -> 5 4.903614e-01 4.245854e-01 9.253117e-02 6.552016e-01 1.246375e+00 1.079189e+00 2.351908e-01 1.665357e+00 < Transition dipole moment: 0 -> 6 3.321920e-01 3.750069e-01 -2.527531e-01 5.611291e-01 8.443481e-01 9.531726e-01 -6.424344e-01 1.426248e+00 < Transition dipole moment: 0 -> 7 6.887810e-02 -3.951535e-01 -7.001816e-01 8.069355e-01 1.750707e-01 -1.004380e+00 -1.779685e+00 2.051026e+00 < Transition dipole moment: 0 -> 8 -1.615854e-01 2.208335e-02 -1.078280e+00 1.090543e+00 -4.107093e-01 5.613029e-02 -2.740714e+00 2.771885e+00 < Transition dipole moment: 0 -> 9 1.403973e+00 -5.969431e-01 -9.631095e-02 1.528646e+00 3.568544e+00 -1.517278e+00 -2.447981e-01 3.885430e+00 < Transition dipole moment: 0 -> 10 5.707607e-02 -6.053251e-03 -9.058565e-02 1.072384e-01 1.450729e-01 -1.538583e-02 -2.302458e-01 2.725729e-01 < Transition dipole moment: 0 -> 11 -1.215390e-01 1.684732e-01 -5.940653e-01 6.293397e-01 -3.089215e-01 4.282162e-01 -1.509964e+00 1.599622e+00 < Transition dipole moment: 0 -> 12 1.784741e-01 1.040110e+00 -4.086835e-03 1.055319e+00 4.536359e-01 2.643696e+00 -1.038770e-02 2.682354e+00 < Transition dipole moment: 0 -> 13 -1.159544e-01 -7.360878e-01 3.493536e-02 7.459833e-01 -2.947268e-01 -1.870949e+00 8.879686e-02 1.896101e+00 < Transition dipole moment: 0 -> 14 5.839395e-03 -2.203087e-02 7.281383e-04 2.280325e-02 1.484226e-02 -5.599690e-02 1.850743e-03 5.796008e-02 < Transition dipole moment: 0 -> 15 -4.691332e-03 -2.022269e-02 1.907470e-02 2.819238e-02 -1.192418e-02 -5.140097e-02 4.848306e-02 7.165789e-02 < Transition dipole moment: 0 -> 16 -3.126838e-03 2.588194e-02 3.145768e-03 2.625925e-02 -7.947632e-03 6.578535e-02 7.995746e-03 6.674436e-02 < Transition dipole moment: 0 -> 17 5.711916e-03 -3.891730e-02 1.923822e-02 4.378688e-02 1.451825e-02 -9.891792e-02 4.889869e-02 1.112952e-01 < Transition dipole moment: 0 -> 18 1.199478e-02 4.425001e-02 5.353468e-01 5.373064e-01 3.048770e-02 1.124723e-01 1.360716e+00 1.365697e+00 < Transition dipole moment: 0 -> 19 1.825634e-01 3.814476e-01 -6.818810e-02 4.283471e-01 4.640299e-01 9.695432e-01 -1.733169e-01 1.088750e+00 < Transition dipole moment: 0 -> 20 -4.306892e-01 3.582801e-01 3.920814e-02 5.616005e-01 -1.094703e+00 9.106573e-01 9.965716e-02 1.427446e+00 < Transition dipole moment: 0 -> 21 1.150101e-02 -9.985226e-03 -3.856874e-03 1.571157e-02 2.923265e-02 -2.537992e-02 -9.803198e-03 3.993483e-02 < Transition dipole moment: 0 -> 22 -7.581379e-03 4.043681e-03 5.521401e-03 1.021345e-02 -1.926995e-02 1.027801e-02 1.403400e-02 2.596000e-02 < Transition dipole moment: 0 -> 23 -1.115702e-02 8.629826e-03 8.752693e-05 1.410534e-02 -2.835832e-02 2.193483e-02 2.224713e-04 3.585220e-02 < Transition dipole moment: 0 -> 24 -5.007656e-03 -4.092838e-04 8.001266e-03 9.447983e-03 -1.272819e-02 -1.040296e-03 2.033719e-02 2.401438e-02 < Transition dipole moment: 0 -> 25 -2.621365e-03 1.488015e-02 -1.731713e-02 2.298202e-02 -6.662847e-03 3.782157e-02 -4.401576e-02 5.841448e-02 < Transition dipole moment: 0 -> 26 -1.127386e-03 -1.854382e-03 1.091710e-02 1.113071e-02 -2.865530e-03 -4.713370e-03 2.774849e-02 2.829145e-02 < Transition dipole moment: 0 -> 27 5.968253e-03 7.971466e-03 -4.434988e-03 1.090108e-02 1.516979e-02 2.026145e-02 -1.127262e-02 2.770777e-02 < Transition dipole moment: 0 -> 28 2.809050e-01 -2.425093e-01 -3.624038e-02 3.728696e-01 7.139894e-01 -6.163972e-01 -9.211386e-02 9.477401e-01 < Transition dipole moment: 0 -> 29 1.953785e-02 -1.270498e-02 3.565710e-02 4.259780e-02 4.966026e-02 -3.229284e-02 9.063133e-02 1.082728e-01 < Transition dipole moment: 0 -> 30 -1.401754e-03 1.682089e-02 -4.274070e-01 4.277402e-01 -3.562903e-03 4.275446e-02 -1.086360e+00 1.087207e+00 < Transition dipole moment: 0 -> 31 -1.729583e-01 -2.442495e-01 -2.894118e-02 3.006825e-01 -4.396162e-01 -6.208204e-01 -7.356117e-02 7.642589e-01 < Transition dipole moment: 0 -> 32 -5.045526e-03 3.106492e-02 8.296798e-02 8.873653e-02 -1.282445e-02 7.895918e-02 2.108836e-01 2.255458e-01 < Transition dipole moment: 0 -> 33 -1.297798e-02 -4.576221e-02 2.483969e-01 2.529103e-01 -3.298674e-02 -1.163160e-01 6.313621e-01 6.428340e-01 < Transition dipole moment: 0 -> 34 9.996846e-03 2.465913e-02 4.992451e-01 4.999537e-01 2.540945e-02 6.267728e-02 1.268955e+00 1.270756e+00 < Transition dipole moment: 0 -> 35 3.171014e-02 5.963555e-01 -8.304635e-03 5.972558e-01 8.059915e-02 1.515785e+00 -2.110828e-02 1.518073e+00 < Transition dipole moment: 0 -> 36 3.813547e-03 -1.519830e-03 -3.648201e-03 5.492030e-03 9.693072e-03 -3.863023e-03 -9.272803e-03 1.395935e-02 < Transition dipole moment: 0 -> 37 6.741703e-03 1.214486e-03 -1.530652e-03 7.019147e-03 1.713570e-02 3.086915e-03 -3.890531e-03 1.784090e-02 < Transition dipole moment: 0 -> 38 -1.335724e-03 5.245643e-03 3.600081e-03 6.500885e-03 -3.395072e-03 1.333310e-02 9.150494e-03 1.652361e-02 < Transition dipole moment: 0 -> 39 -5.550595e-03 5.129405e-03 1.094374e-01 1.096981e-01 -1.410821e-02 1.303765e-02 2.781623e-01 2.788248e-01 < Transition dipole moment: 0 -> 40 1.715960e-02 -9.191026e-02 2.764970e-03 9.353926e-02 4.361536e-02 -2.336126e-01 7.027854e-03 2.377531e-01 < Transition dipole moment: 0 -> 41 -1.130944e-01 2.057090e-03 -4.787434e-04 1.131141e-01 -2.874573e-01 5.228603e-03 -1.216845e-03 2.875074e-01 < Transition dipole moment: 0 -> 42 6.425212e-01 -1.428966e-02 -2.196573e-03 6.426838e-01 1.633126e+00 -3.632069e-02 -5.583133e-03 1.633540e+00 < Transition dipole moment: 0 -> 43 4.552042e-01 7.389876e-03 4.594167e-03 4.552874e-01 1.157014e+00 1.878320e-02 1.167721e-02 1.157225e+00 < Transition dipole moment: 0 -> 44 -1.890494e-02 2.680556e-03 1.152119e-01 1.167834e-01 -4.805158e-02 6.813295e-03 2.928396e-01 2.968340e-01 < Transition dipole moment: 0 -> 45 -6.034601e-02 1.177182e-01 -5.393748e-03 1.323946e-01 -1.533843e-01 2.992100e-01 -1.370954e-02 3.365135e-01 < Transition dipole moment: 0 -> 46 4.054016e-03 3.906134e-04 -9.642454e-04 4.185379e-03 1.030428e-02 9.928403e-04 -2.450868e-03 1.063817e-02 < Transition dipole moment: 0 -> 47 -1.186260e-02 -2.678002e-04 1.783285e-04 1.186696e-02 -3.015172e-02 -6.806804e-04 4.532660e-04 3.016281e-02 < Transition dipole moment: 0 -> 48 7.676622e-01 -3.526475e-03 2.424063e-03 7.676741e-01 1.951203e+00 -8.963408e-03 6.161356e-03 1.951233e+00 < Transition dipole moment: 0 -> 49 7.170507e-03 6.049792e-03 2.363207e-03 9.674756e-03 1.822562e-02 1.537704e-02 6.006674e-03 2.459078e-02 < < < ********** DONE: MNDO-CIS ********** < < < Energies: < | kind | [a.u.] | [eV] | < Core kinetic: 4.605663e-05 1.253275e-03 < Core repulsion: 2.207267e+01 6.006326e+02 < Electronic < (inc. core rep.): -1.225095e+01 -3.333681e+02 < Total: -1.225091e+01 -3.333668e+02 < Error: 2.198940e-07 5.983667e-06 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 5.065673e-05 3.777851e-02 -1.777569e-06 2.680639e-05 1.999153e-02 -9.406488e-07 < Atom coordinates: 1 C 2.822818e+00 -2.833772e-02 3.778910e-03 1.493771e+00 -1.499568e-02 1.999713e-03 < Atom coordinates: 2 H -6.616174e-01 1.967683e+00 1.883866e-03 -3.501128e-01 1.041253e+00 9.968990e-04 < Atom coordinates: 3 H -6.957417e-01 -9.836488e-01 -1.738614e+00 -3.681706e-01 -5.205245e-01 -9.200352e-01 < Atom coordinates: 4 H -6.993617e-01 -9.842444e-01 1.703877e+00 -3.700862e-01 -5.208397e-01 9.016529e-01 < Atom coordinates: 5 H 3.499767e+00 9.827355e-01 -1.702224e+00 1.851997e+00 5.200412e-01 -9.007783e-01 < Atom coordinates: 6 H 3.458382e+00 9.903011e-01 1.719802e+00 1.830097e+00 5.240448e-01 9.100803e-01 < Atom coordinates: 7 H 3.515081e+00 -1.965741e+00 -3.677035e-06 1.860101e+00 -1.040225e+00 -1.945803e-06 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.409688e+00 4.008515e-03 9.965586e-04 7.459748e-01 2.121215e-03 5.273561e-04 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04 < < | i-th | atom type | px[a.u.] | py[a.u.] | pz[a.u.] | | px[u] | py[u] | pz[u] | [u] = [(g/Mol)*(angst/fs)] < Atom momenta: 0 C 4.290979e-03 -1.355506e-03 -1.505490e-04 3.575402e-01 -1.129458e-01 -1.254430e-02 < Atom momenta: 1 C -4.621190e-03 6.918095e-04 -4.589674e-05 -3.850546e-01 5.764412e-02 -3.824285e-03 < Atom momenta: 2 H -1.514661e-03 2.052529e-03 -4.162049e-05 -1.262071e-01 1.710243e-01 -3.467973e-03 < Atom momenta: 3 H -9.484782e-04 -3.289458e-04 -4.714879e-04 -7.903070e-02 -2.740898e-02 -3.928611e-02 < Atom momenta: 4 H -1.157999e-03 -5.325334e-04 7.101111e-04 -9.648874e-02 -4.437264e-02 5.916908e-02 < Atom momenta: 5 H 1.299838e-03 5.527927e-04 -1.051253e-03 1.083073e-01 4.606073e-02 -8.759427e-02 < Atom momenta: 6 H 1.302163e-03 6.007450e-04 1.076825e-03 1.085010e-01 5.005629e-02 8.972504e-02 < Atom momenta: 7 H 1.349348e-03 -1.680890e-03 -2.612927e-05 1.124327e-01 -1.400580e-01 -2.177187e-03 < < Time in [fs]: 0.150000 < ========== DONE: MD step 3 < < ========== START: MD step 4 < ********** START: MNDO-SCF ********** < | RMS density | DIIS error | DIIS on/off | damping on/off | < < < < MNDO-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.315515e+00 -3.579728e+01 < Energy of MO: 1 occ -9.011272e-01 -2.452111e+01 < Energy of MO: 2 occ -5.664476e-01 -1.541395e+01 < Energy of MO: 3 occ -5.600549e-01 -1.523999e+01 < Energy of MO: 4 occ -4.863214e-01 -1.323358e+01 < Energy of MO: 5 occ -4.691908e-01 -1.276743e+01 < Energy of MO: 6 occ -4.631158e-01 -1.260212e+01 < Energy of MO: 7 unocc 1.376045e-01 3.744438e+00 < Energy of MO: 8 unocc 1.424707e-01 3.876857e+00 < Energy of MO: 9 unocc 1.581559e-01 4.303677e+00 < Energy of MO: 10 unocc 1.722278e-01 4.686594e+00 < Energy of MO: 11 unocc 1.779755e-01 4.842998e+00 < Energy of MO: 12 unocc 2.128820e-01 5.792860e+00 < Energy of MO: 13 unocc 2.198193e-01 5.981635e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.255206e+01 -3.415617e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.207178e+01 6.006086e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -1.979066e-02 -3.177846e-02 -1.216642e-02 3.936449e-02 -5.030285e-02 -8.077281e-02 -3.092396e-02 1.000546e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 7.841370e-03 -2.055321e-02 1.945326e-03 2.208407e-02 1.993078e-02 -5.224107e-02 4.944527e-03 5.613211e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -2.763203e-02 -1.122525e-02 -1.411175e-02 3.299510e-02 -7.023363e-02 -2.853174e-02 -3.586849e-02 8.386520e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 1.051205e-02 < Mulliken charge(SCF): 0 1 C 4.000000e+00 1.158551e-02 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.400873e-04 < Mulliken charge(SCF): 0 3 H 1.000000e+00 -7.287295e-03 < Mulliken charge(SCF): 0 4 H 1.000000e+00 -5.760019e-03 < Mulliken charge(SCF): 0 5 H 1.000000e+00 -5.526350e-03 < Mulliken charge(SCF): 0 6 H 1.000000e+00 -5.926087e-03 < Mulliken charge(SCF): 0 7 H 1.000000e+00 1.462105e-03 < < | [a.u.] | [Kcal/mol] | < Heats of formation: -2.739430e-02 -1.719018e+01 < < ********** DONE: MNDO-SCF ********** < < < ********** START: MNDO-CIS ********** < ----------- START: Calculation of the CIS matrix ----------- < ----------- DONE: Calculation of the CIS matrix ----------- < < ====== START: Direct-CIS ===== < < ====== DONE: Direct-CIS ===== < < < | i-th | e[a.u.] | e[eV] | dominant eigenvector coefficients (occ. -> vir.) | < Excitation energies: 1 3.010710e-01 8.192625e+00 6.654249e-01 (6 -> 7) < Excitation energies: 2 3.325904e-01 9.050319e+00 5.828459e-01 (5 -> 7) < Excitation energies: 3 3.369133e-01 9.167951e+00 3.889665e-01 (6 -> 10) < Excitation energies: 4 3.393148e-01 9.233299e+00 5.015958e-01 (6 -> 8) < Excitation energies: 5 3.395537e-01 9.239801e+00 3.811474e-01 (6 -> 9) < Excitation energies: 6 3.411991e-01 9.284575e+00 -5.509275e-01 (6 -> 10) < Excitation energies: 7 3.418496e-01 9.302275e+00 5.517316e-01 (5 -> 9) < Excitation energies: 8 3.422905e-01 9.314272e+00 5.915704e-01 (5 -> 7) < Excitation energies: 9 3.479528e-01 9.468353e+00 5.734597e-01 (4 -> 9) < Excitation energies: 10 3.515388e-01 9.565934e+00 -6.614796e-01 (5 -> 11) < Excitation energies: 11 3.552888e-01 9.667977e+00 7.317426e-01 (4 -> 7) < Excitation energies: 12 3.586201e-01 9.758627e+00 -4.530962e-01 (5 -> 9) < Excitation energies: 13 3.590621e-01 9.770655e+00 5.143855e-01 (6 -> 11) < Excitation energies: 14 3.736894e-01 1.016869e+01 8.959990e-01 (4 -> 10) < Excitation energies: 15 3.739963e-01 1.017704e+01 7.632620e-01 (4 -> 11) < Excitation energies: 16 3.933526e-01 1.070376e+01 6.733482e-01 (6 -> 12) < Excitation energies: 17 3.946862e-01 1.074004e+01 6.324900e-01 (5 -> 12) < Excitation energies: 18 4.019588e-01 1.093794e+01 8.510198e-01 (6 -> 13) < Excitation energies: 19 4.068242e-01 1.107034e+01 8.012488e-01 (5 -> 13) < Excitation energies: 20 4.128748e-01 1.123499e+01 -7.989486e-01 (4 -> 13) < Excitation energies: 21 4.332449e-01 1.178929e+01 8.820499e-01 (4 -> 12) < Excitation energies: 22 4.489818e-01 1.221751e+01 6.682014e-01 (3 -> 9) < Excitation energies: 23 4.536342e-01 1.234411e+01 6.164759e-01 (2 -> 9) < Excitation energies: 24 4.593049e-01 1.249842e+01 8.473817e-01 (3 -> 7) < Excitation energies: 25 4.625092e-01 1.258562e+01 7.267439e-01 (3 -> 8) < Excitation energies: 26 4.650840e-01 1.265568e+01 7.654068e-01 (2 -> 7) < Excitation energies: 27 4.720175e-01 1.284435e+01 8.042109e-01 (2 -> 8) < Excitation energies: 28 4.817098e-01 1.310810e+01 9.093067e-01 (3 -> 10) < Excitation energies: 29 4.851622e-01 1.320204e+01 7.020913e-01 (3 -> 11) < Excitation energies: 30 4.907554e-01 1.335424e+01 7.015283e-01 (2 -> 10) < Excitation energies: 31 4.942875e-01 1.345035e+01 9.211574e-01 (2 -> 11) < Excitation energies: 32 5.277062e-01 1.435973e+01 8.142244e-01 (3 -> 13) < Excitation energies: 33 5.343456e-01 1.454040e+01 7.141593e-01 (2 -> 13) < Excitation energies: 34 5.357506e-01 1.457863e+01 8.323921e-01 (3 -> 12) < Excitation energies: 35 5.417311e-01 1.474137e+01 8.995424e-01 (2 -> 12) < Excitation energies: 36 7.736404e-01 2.105199e+01 9.867500e-01 (1 -> 7) < Excitation energies: 37 7.772104e-01 2.114914e+01 9.812240e-01 (1 -> 8) < Excitation energies: 38 7.958564e-01 2.165653e+01 9.737862e-01 (1 -> 9) < Excitation energies: 39 8.067753e-01 2.195365e+01 9.853436e-01 (1 -> 10) < Excitation energies: 40 8.109723e-01 2.206786e+01 9.827523e-01 (1 -> 11) < Excitation energies: 41 8.523165e-01 2.319290e+01 9.444367e-01 (1 -> 13) < Excitation energies: 42 8.578107e-01 2.334240e+01 9.498008e-01 (1 -> 12) < Excitation energies: 43 1.156800e+00 3.147839e+01 8.523071e-01 (0 -> 9) < Excitation energies: 44 1.182073e+00 3.216610e+01 9.879911e-01 (0 -> 7) < Excitation energies: 45 1.187202e+00 3.230567e+01 9.455513e-01 (0 -> 8) < Excitation energies: 46 1.208934e+00 3.289704e+01 9.933240e-01 (0 -> 10) < Excitation energies: 47 1.214303e+00 3.304313e+01 9.924044e-01 (0 -> 11) < Excitation energies: 48 1.251769e+00 3.406264e+01 8.964419e-01 (0 -> 13) < Excitation energies: 49 1.264332e+00 3.440451e+01 9.869952e-01 (0 -> 12) < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total dipole moment: 0 -1.979066e-02 -3.177846e-02 -1.216642e-02 3.936449e-02 -5.030285e-02 -8.077281e-02 -3.092396e-02 1.000546e-01 < Total dipole moment: 1 -5.862152e-03 -2.757104e-02 -7.654681e-03 2.920824e-02 -1.490011e-02 -7.007861e-02 -1.945626e-02 7.423995e-02 < Total dipole moment: 2 3.459692e-03 -2.389844e-02 -5.269467e-03 2.471583e-02 8.793661e-03 -6.074379e-02 -1.339365e-02 6.282139e-02 < Total dipole moment: 3 3.646042e-02 -1.852987e-02 2.108973e-03 4.095322e-02 9.267317e-02 -4.709823e-02 5.360477e-03 1.040927e-01 < Total dipole moment: 4 3.769666e-02 -2.078734e-02 4.991730e-04 4.305114e-02 9.581536e-02 -5.283615e-02 1.268771e-03 1.094251e-01 < Total dipole moment: 5 1.363634e-02 -2.221402e-02 -2.497777e-03 2.618495e-02 3.466013e-02 -5.646242e-02 -6.348718e-03 6.655551e-02 < Total dipole moment: 6 2.669818e-02 -1.903779e-02 -1.511589e-03 3.282553e-02 6.786001e-02 -4.838925e-02 -3.842076e-03 8.343418e-02 < Total dipole moment: 7 -8.078554e-03 -2.934024e-02 -7.645731e-03 3.137786e-02 -2.053364e-02 -7.457547e-02 -1.943351e-02 7.975458e-02 < Total dipole moment: 8 -3.660181e-02 -2.818682e-02 -1.254491e-02 4.787028e-02 -9.303254e-02 -7.164376e-02 -3.188598e-02 1.216741e-01 < Total dipole moment: 9 3.630141e-03 -3.379294e-02 -1.427652e-02 3.686407e-02 9.226900e-03 -8.589310e-02 -3.628729e-02 9.369913e-02 < Total dipole moment: 10 -4.573794e-02 -3.410980e-02 -8.685010e-03 5.771367e-02 -1.162543e-01 -8.669848e-02 -2.207510e-02 1.466935e-01 < Total dipole moment: 11 -1.775793e-02 -2.997098e-02 -1.310567e-02 3.722046e-02 -4.513616e-02 -7.617866e-02 -3.331130e-02 9.460499e-02 < Total dipole moment: 12 -3.449123e-03 -2.891576e-02 -6.903560e-03 2.992786e-02 -8.766798e-03 -7.349655e-02 -1.754710e-02 7.606905e-02 < Total dipole moment: 13 1.029554e-02 -2.680415e-02 -3.983562e-03 2.898843e-02 2.616866e-02 -6.812936e-02 -1.012521e-02 7.368126e-02 < Total dipole moment: 14 2.075897e-02 -2.666434e-02 -2.034826e-02 3.944583e-02 5.276405e-02 -6.777400e-02 -5.172012e-02 1.002613e-01 < Total dipole moment: 15 -1.952765e-02 -4.396468e-02 -8.489011e-03 4.884962e-02 -4.963433e-02 -1.117471e-01 -2.157692e-02 1.241634e-01 < Total dipole moment: 16 -1.873665e-02 -1.602201e-02 8.089533e-03 2.594624e-02 -4.762383e-02 -4.072389e-02 2.056155e-02 6.594878e-02 < Total dipole moment: 17 -4.622567e-02 -1.646663e-02 -6.934099e-03 4.955850e-02 -1.174940e-01 -4.185402e-02 -1.762472e-02 1.259652e-01 < Total dipole moment: 18 1.233160e-01 1.052924e-03 1.499870e-02 1.242293e-01 3.134382e-01 2.676266e-03 3.812289e-02 3.157594e-01 < Total dipole moment: 19 3.072294e-02 -1.460414e-02 -3.359451e-03 3.418283e-02 7.808994e-02 -3.712003e-02 -8.538875e-03 8.688410e-02 < Total dipole moment: 20 3.614953e-02 -2.361665e-02 -1.134890e-02 4.464675e-02 9.188295e-02 -6.002755e-02 -2.884603e-02 1.134807e-01 < Total dipole moment: 21 -9.651867e-02 -1.530723e-02 -9.036596e-03 9.814186e-02 -2.453260e-01 -3.890711e-02 -2.296874e-02 2.494518e-01 < Total dipole moment: 22 -7.054774e-02 -4.910810e-02 -6.033686e-03 8.616841e-02 -1.793145e-01 -1.248204e-01 -1.533610e-02 2.190183e-01 < Total dipole moment: 23 -6.236869e-03 -2.320539e-02 -2.122218e-02 3.205885e-02 -1.585254e-02 -5.898224e-02 -5.394141e-02 8.148548e-02 < Total dipole moment: 24 -1.323387e-01 -5.941051e-02 -2.482682e-02 1.471717e-01 -3.363714e-01 -1.510065e-01 -6.310350e-02 3.740732e-01 < Total dipole moment: 25 -7.604935e-02 -5.839202e-02 -1.697154e-02 9.737127e-02 -1.932982e-01 -1.484178e-01 -4.313737e-02 2.474931e-01 < Total dipole moment: 26 -7.257824e-02 -3.985523e-02 -3.262618e-02 8.899724e-02 -1.844755e-01 -1.013019e-01 -8.292750e-02 2.262085e-01 < Total dipole moment: 27 -1.258672e-02 -3.232305e-02 -2.578118e-02 4.321891e-02 -3.199225e-02 -8.215702e-02 -6.552924e-02 1.098515e-01 < Total dipole moment: 28 -5.889828e-02 -5.104615e-02 -1.771969e-02 7.992937e-02 -1.497045e-01 -1.297464e-01 -4.503897e-02 2.031602e-01 < Total dipole moment: 29 -5.003752e-02 -5.007569e-02 -1.861670e-02 7.319774e-02 -1.271827e-01 -1.272797e-01 -4.731894e-02 1.860501e-01 < Total dipole moment: 30 -3.019117e-02 -4.263665e-02 -1.986805e-02 5.589392e-02 -7.673831e-02 -1.083716e-01 -5.049955e-02 1.420682e-01 < Total dipole moment: 31 -2.390037e-02 -4.146020e-02 -2.071534e-02 5.214692e-02 -6.074870e-02 -1.053813e-01 -5.265314e-02 1.325443e-01 < Total dipole moment: 32 -3.989862e-02 -4.267973e-02 -3.160528e-03 5.851023e-02 -1.014122e-01 -1.084811e-01 -8.033262e-03 1.487182e-01 < Total dipole moment: 33 -1.356872e-02 -1.489262e-02 -1.603383e-02 2.574847e-02 -3.448824e-02 -3.785326e-02 -4.075394e-02 6.544610e-02 < Total dipole moment: 34 -1.318790e-01 -3.487962e-02 -7.519173e-03 1.366206e-01 -3.352030e-01 -8.865516e-02 -1.911183e-02 3.472550e-01 < Total dipole moment: 35 -7.878346e-02 -4.831839e-03 -1.976526e-02 8.136858e-02 -2.002476e-01 -1.228131e-02 -5.023828e-02 2.068183e-01 < Total dipole moment: 36 -7.199035e-02 -5.773334e-02 -3.650414e-02 9.923861e-02 -1.829812e-01 -1.467435e-01 -9.278430e-02 2.522394e-01 < Total dipole moment: 37 1.068563e-02 -5.787338e-02 -2.167706e-02 6.271687e-02 2.716018e-02 -1.470995e-01 -5.509761e-02 1.594104e-01 < Total dipole moment: 38 1.993217e-02 -4.696342e-02 -1.502158e-02 5.318367e-02 5.066254e-02 -1.193691e-01 -3.818106e-02 1.351794e-01 < Total dipole moment: 39 5.885768e-02 -3.493244e-02 -2.299839e-02 7.220407e-02 1.496013e-01 -8.878943e-02 -5.845609e-02 1.835245e-01 < Total dipole moment: 40 -5.465658e-03 -6.488463e-02 -1.130891e-02 6.608918e-02 -1.389232e-02 -1.649203e-01 -2.874438e-02 1.679820e-01 < Total dipole moment: 41 7.793492e-02 -3.103759e-02 -1.157518e-02 8.468275e-02 1.980909e-01 -7.888969e-02 -2.942117e-02 2.152421e-01 < Total dipole moment: 42 -7.214782e-02 -2.713728e-02 -1.232360e-02 7.806159e-02 -1.833815e-01 -6.897611e-02 -3.132347e-02 1.984128e-01 < Total dipole moment: 43 -2.633547e-02 -5.888711e-02 -2.218945e-02 6.821746e-02 -6.693811e-02 -1.496761e-01 -5.639998e-02 1.733915e-01 < Total dipole moment: 44 -1.281810e-01 -7.152960e-02 -4.371872e-02 1.531606e-01 -3.258036e-01 -1.818102e-01 -1.111219e-01 3.892955e-01 < Total dipole moment: 45 -4.384981e-02 -7.062702e-02 -2.830603e-02 8.781920e-02 -1.114551e-01 -1.795160e-01 -7.194676e-02 2.232142e-01 < Total dipole moment: 46 4.636871e-03 -4.831849e-02 -3.013841e-02 5.713581e-02 1.178575e-02 -1.228134e-01 -7.660422e-02 1.452248e-01 < Total dipole moment: 47 -6.109137e-02 -7.884176e-02 -1.824222e-02 1.013951e-01 -1.552788e-01 -2.003958e-01 -4.636711e-02 2.577206e-01 < Total dipole moment: 48 2.142846e-02 -4.726004e-02 -1.917830e-02 5.532176e-02 5.446572e-02 -1.201231e-01 -4.874639e-02 1.406139e-01 < Total dipole moment: 49 -1.395249e-01 -4.001911e-02 -1.937898e-02 1.464386e-01 -3.546369e-01 -1.017184e-01 -4.925646e-02 3.722099e-01 < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic dipole moment: 0 7.841370e-03 -2.055321e-02 1.945326e-03 2.208407e-02 1.993078e-02 -5.224107e-02 4.944527e-03 5.613211e-02 < Electronic dipole moment: 1 2.176988e-02 -1.634579e-02 6.457066e-03 2.797867e-02 5.533352e-02 -4.154687e-02 1.641223e-02 7.111471e-02 < Electronic dipole moment: 2 3.109172e-02 -1.267319e-02 8.842280e-03 3.472018e-02 7.902729e-02 -3.221205e-02 2.247484e-02 8.824991e-02 < Electronic dipole moment: 3 6.409245e-02 -7.304618e-03 1.622072e-02 6.651550e-02 1.629068e-01 -1.856649e-02 4.122897e-02 1.690656e-01 < Electronic dipole moment: 4 6.532869e-02 -9.562087e-03 1.461092e-02 6.762211e-02 1.660490e-01 -2.430441e-02 3.713726e-02 1.718783e-01 < Electronic dipole moment: 5 4.126837e-02 -1.098877e-02 1.161397e-02 4.425738e-02 1.048938e-01 -2.793068e-02 2.951977e-02 1.124911e-01 < Electronic dipole moment: 6 5.433021e-02 -7.812543e-03 1.260016e-02 5.631671e-02 1.380936e-01 -1.985751e-02 3.202641e-02 1.431428e-01 < Electronic dipole moment: 7 1.955348e-02 -1.811499e-02 6.466015e-03 2.742810e-02 4.969999e-02 -4.604373e-02 1.643497e-02 6.971530e-02 < Electronic dipole moment: 8 -8.969780e-03 -1.696157e-02 1.566840e-03 1.925115e-02 -2.279891e-02 -4.311202e-02 3.982510e-03 4.893155e-02 < Electronic dipole moment: 9 3.126217e-02 -2.256769e-02 -1.647696e-04 3.855712e-02 7.946053e-02 -5.736136e-02 -4.188026e-04 9.800243e-02 < Electronic dipole moment: 10 -1.810591e-02 -2.288455e-02 5.426737e-03 2.968124e-02 -4.602065e-02 -5.816674e-02 1.379339e-02 7.544221e-02 < Electronic dipole moment: 11 9.874101e-03 -1.874574e-02 1.006076e-03 2.121114e-02 2.509747e-02 -4.764692e-02 2.557190e-03 5.391336e-02 < Electronic dipole moment: 12 2.418291e-02 -1.769051e-02 7.208187e-03 3.081761e-02 6.146683e-02 -4.496480e-02 1.832139e-02 7.833057e-02 < Electronic dipole moment: 13 3.792757e-02 -1.557890e-02 1.012818e-02 4.223485e-02 9.640229e-02 -3.959762e-02 2.574328e-02 1.073503e-01 < Electronic dipole moment: 14 4.839100e-02 -1.543909e-02 -6.236510e-03 5.117566e-02 1.229977e-01 -3.924226e-02 -1.585163e-02 1.300756e-01 < Electronic dipole moment: 15 8.104385e-03 -3.273943e-02 5.622735e-03 3.419308e-02 2.059930e-02 -8.321535e-02 1.429157e-02 8.691015e-02 < Electronic dipole moment: 16 8.895378e-03 -4.796758e-03 2.220128e-02 2.439331e-02 2.260980e-02 -1.219214e-02 5.643003e-02 6.200161e-02 < Electronic dipole moment: 17 -1.859364e-02 -5.241385e-03 7.177648e-03 2.060860e-02 -4.726033e-02 -1.332227e-02 1.824377e-02 5.238184e-02 < Electronic dipole moment: 18 1.509481e-01 1.227817e-02 2.911044e-02 1.542190e-01 3.836718e-01 3.120801e-02 7.399138e-02 3.919856e-01 < Electronic dipole moment: 19 5.835497e-02 -3.378892e-03 1.075230e-02 5.943342e-02 1.483236e-01 -8.588288e-03 2.732961e-02 1.510647e-01 < Electronic dipole moment: 20 6.378156e-02 -1.239140e-02 2.762848e-03 6.503282e-02 1.621166e-01 -3.149581e-02 7.022461e-03 1.652970e-01 < Electronic dipole moment: 21 -6.888664e-02 -4.081984e-03 5.075151e-03 6.919385e-02 -1.750924e-01 -1.037537e-02 1.289975e-02 1.758733e-01 < Electronic dipole moment: 22 -4.291571e-02 -3.788285e-02 8.078061e-03 5.781110e-02 -1.090809e-01 -9.628861e-02 2.053239e-02 1.469412e-01 < Electronic dipole moment: 23 2.139516e-02 -1.198015e-02 -7.110432e-03 2.553106e-02 5.438109e-02 -3.045050e-02 -1.807292e-02 6.489350e-02 < Electronic dipole moment: 24 -1.047066e-01 -4.818526e-02 -1.071508e-02 1.157589e-01 -2.661378e-01 -1.224747e-01 -2.723501e-02 2.942297e-01 < Electronic dipole moment: 25 -4.841732e-02 -4.716678e-02 -2.859797e-03 6.765441e-02 -1.230646e-01 -1.198860e-01 -7.268881e-03 1.719604e-01 < Electronic dipole moment: 26 -4.494621e-02 -2.862998e-02 -1.851444e-02 5.641473e-02 -1.142419e-01 -7.277016e-02 -4.705901e-02 1.433920e-01 < Electronic dipole moment: 27 1.504531e-02 -2.109780e-02 -1.166944e-02 2.841926e-02 3.824138e-02 -5.362528e-02 -2.966075e-02 7.223458e-02 < Electronic dipole moment: 28 -3.126625e-02 -3.982091e-02 -3.607944e-03 5.075727e-02 -7.947089e-02 -1.012147e-01 -9.170481e-03 1.290121e-01 < Electronic dipole moment: 29 -2.240549e-02 -3.885044e-02 -4.504953e-03 4.507391e-02 -5.694909e-02 -9.874798e-02 -1.145045e-02 1.145665e-01 < Electronic dipole moment: 30 -2.559138e-03 -3.141141e-02 -5.756300e-03 3.203686e-02 -6.504681e-03 -7.983984e-02 -1.463106e-02 8.142960e-02 < Electronic dipole moment: 31 3.731656e-03 -3.023495e-02 -6.603590e-03 3.117186e-02 9.484925e-03 -7.684959e-02 -1.678465e-02 7.923098e-02 < Electronic dipole moment: 32 -1.226659e-02 -3.145448e-02 1.095122e-02 3.549341e-02 -3.117856e-02 -7.994932e-02 2.783523e-02 9.021528e-02 < Electronic dipole moment: 33 1.406331e-02 -3.667367e-03 -1.922085e-03 1.466018e-02 3.574538e-02 -9.321519e-03 -4.885455e-03 3.726246e-02 < Electronic dipole moment: 34 -1.042469e-01 -2.365437e-02 6.592574e-03 1.071000e-01 -2.649693e-01 -6.012342e-02 1.675665e-02 2.722212e-01 < Electronic dipole moment: 35 -5.115143e-02 6.393409e-03 -5.653511e-03 5.185853e-02 -1.300140e-01 1.625043e-02 -1.436979e-02 1.318113e-01 < Electronic dipole moment: 36 -4.435832e-02 -4.650809e-02 -2.239240e-02 6.805940e-02 -1.127476e-01 -1.182118e-01 -5.691581e-02 1.729898e-01 < Electronic dipole moment: 37 3.831766e-02 -4.664814e-02 -7.565315e-03 6.084017e-02 9.739381e-02 -1.185678e-01 -1.922912e-02 1.546403e-01 < Electronic dipole moment: 38 4.756420e-02 -3.573818e-02 -9.098332e-04 5.950125e-02 1.208962e-01 -9.083740e-02 -2.312566e-03 1.512371e-01 < Electronic dipole moment: 39 8.648971e-02 -2.370719e-02 -8.886644e-03 9.011922e-02 2.198350e-01 -6.025769e-02 -2.258760e-02 2.290603e-01 < Electronic dipole moment: 40 2.216637e-02 -5.365938e-02 2.802840e-03 5.812515e-02 5.634131e-02 -1.363886e-01 7.124109e-03 1.477394e-01 < Electronic dipole moment: 41 1.055670e-01 -1.981234e-02 2.536570e-03 1.074400e-01 2.683245e-01 -5.035795e-02 6.447320e-03 2.730852e-01 < Electronic dipole moment: 42 -4.451579e-02 -1.591204e-02 1.788146e-03 4.730799e-02 -1.131479e-01 -4.044437e-02 4.545015e-03 1.202449e-01 < Electronic dipole moment: 43 1.296559e-03 -4.766187e-02 -8.077708e-03 4.835891e-02 3.295524e-03 -1.211444e-01 -2.053149e-02 1.229161e-01 < Electronic dipole moment: 44 -1.005489e-01 -6.030435e-02 -2.960697e-02 1.209268e-01 -2.555700e-01 -1.532784e-01 -7.525343e-02 3.073652e-01 < Electronic dipole moment: 45 -1.621778e-02 -5.940177e-02 -1.419428e-02 6.319070e-02 -4.122150e-02 -1.509843e-01 -3.607827e-02 1.606148e-01 < Electronic dipole moment: 46 3.226890e-02 -3.709324e-02 -1.602666e-02 5.171116e-02 8.201938e-02 -9.428163e-02 -4.073573e-02 1.314367e-01 < Electronic dipole moment: 47 -3.345934e-02 -6.761651e-02 -4.130473e-03 7.555515e-02 -8.504517e-02 -1.718641e-01 -1.049862e-02 1.920421e-01 < Electronic dipole moment: 48 4.906049e-02 -3.603479e-02 -5.066553e-03 6.108279e-02 1.246993e-01 -9.159132e-02 -1.287790e-02 1.552570e-01 < Electronic dipole moment: 49 -1.118928e-01 -2.879386e-02 -5.267233e-03 1.156583e-01 -2.844033e-01 -7.318670e-02 -1.338797e-02 2.939741e-01 < < | from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Transition dipole moment: 0 -> 1 -2.379397e-01 -2.251065e-01 -4.327979e-02 3.303958e-01 -6.047825e-01 -5.721638e-01 -1.100063e-01 8.397825e-01 < Transition dipole moment: 0 -> 2 -4.792573e-02 -3.164590e-02 -5.018203e-02 7.626647e-02 -1.218151e-01 -8.043586e-02 -1.275500e-01 1.938501e-01 < Transition dipole moment: 0 -> 3 2.703727e-01 2.688357e-01 7.474258e-01 8.390586e-01 6.872190e-01 6.833123e-01 1.899767e+00 2.132675e+00 < Transition dipole moment: 0 -> 4 3.813571e-01 5.723360e-01 -5.656245e-01 8.904678e-01 9.693133e-01 1.454733e+00 -1.437674e+00 2.263344e+00 < Transition dipole moment: 0 -> 5 4.919363e-01 4.336684e-01 8.665527e-02 6.614974e-01 1.250378e+00 1.102275e+00 2.202558e-01 1.681359e+00 < Transition dipole moment: 0 -> 6 3.295167e-01 3.769977e-01 -2.534836e-01 5.612151e-01 8.375481e-01 9.582327e-01 -6.442912e-01 1.426467e+00 < Transition dipole moment: 0 -> 7 7.065810e-02 -3.926028e-01 -7.143600e-01 8.181930e-01 1.795950e-01 -9.978971e-01 -1.815722e+00 2.079640e+00 < Transition dipole moment: 0 -> 8 -1.642330e-01 2.465359e-02 -1.067622e+00 1.080462e+00 -4.174388e-01 6.266318e-02 -2.713625e+00 2.746260e+00 < Transition dipole moment: 0 -> 9 1.405898e+00 -5.952652e-01 -9.606840e-02 1.529745e+00 3.573437e+00 -1.513013e+00 -2.441816e-01 3.888224e+00 < Transition dipole moment: 0 -> 10 5.740259e-02 -6.685162e-03 -9.046582e-02 1.073490e-01 1.459029e-01 -1.699199e-02 -2.299412e-01 2.728541e-01 < Transition dipole moment: 0 -> 11 -1.216003e-01 1.690182e-01 -5.952735e-01 6.306380e-01 -3.090771e-01 4.296016e-01 -1.513035e+00 1.602922e+00 < Transition dipole moment: 0 -> 12 1.776387e-01 1.030082e+00 -3.239112e-03 1.045291e+00 4.515127e-01 2.618207e+00 -8.233004e-03 2.656866e+00 < Transition dipole moment: 0 -> 13 -1.187025e-01 -7.494347e-01 3.491151e-02 7.595798e-01 -3.017117e-01 -1.904873e+00 8.873622e-02 1.930660e+00 < Transition dipole moment: 0 -> 14 5.828535e-03 -2.208218e-02 7.262602e-04 2.284999e-02 1.481466e-02 -5.612731e-02 1.845970e-03 5.807888e-02 < Transition dipole moment: 0 -> 15 -4.673116e-03 -2.014608e-02 1.910161e-02 2.815269e-02 -1.187788e-02 -5.120624e-02 4.855147e-02 7.155702e-02 < Transition dipole moment: 0 -> 16 -3.113440e-03 2.582401e-02 3.162352e-03 2.620255e-02 -7.913576e-03 6.563810e-02 8.037898e-03 6.660024e-02 < Transition dipole moment: 0 -> 17 5.708331e-03 -3.883192e-02 1.921189e-02 4.369897e-02 1.450913e-02 -9.870092e-02 4.883177e-02 1.110717e-01 < Transition dipole moment: 0 -> 18 1.185278e-02 4.419729e-02 5.351939e-01 5.371465e-01 3.012677e-02 1.123383e-01 1.360327e+00 1.365290e+00 < Transition dipole moment: 0 -> 19 1.819073e-01 3.818245e-01 -6.795164e-02 4.283663e-01 4.623624e-01 9.705013e-01 -1.727159e-01 1.088799e+00 < Transition dipole moment: 0 -> 20 -4.311008e-01 3.574532e-01 3.922802e-02 5.613907e-01 -1.095749e+00 9.085556e-01 9.970770e-02 1.426913e+00 < Transition dipole moment: 0 -> 21 1.146698e-02 -9.949932e-03 -3.852274e-03 1.566310e-02 2.914616e-02 -2.529021e-02 -9.791505e-03 3.981164e-02 < Transition dipole moment: 0 -> 22 -7.575889e-03 4.037416e-03 5.487741e-03 1.018873e-02 -1.925599e-02 1.026209e-02 1.394845e-02 2.589716e-02 < Transition dipole moment: 0 -> 23 -1.114946e-02 8.608762e-03 8.139171e-05 1.408644e-02 -2.833910e-02 2.188130e-02 2.068771e-04 3.580417e-02 < Transition dipole moment: 0 -> 24 -5.004947e-03 -4.260682e-04 7.985970e-03 9.434338e-03 -1.272131e-02 -1.082958e-03 2.029831e-02 2.397970e-02 < Transition dipole moment: 0 -> 25 -2.613846e-03 1.487175e-02 -1.730440e-02 2.296614e-02 -6.643736e-03 3.780022e-02 -4.398342e-02 5.837411e-02 < Transition dipole moment: 0 -> 26 -1.127536e-03 -1.865173e-03 1.088599e-02 1.110203e-02 -2.865912e-03 -4.740798e-03 2.766944e-02 2.821855e-02 < Transition dipole moment: 0 -> 27 5.965073e-03 7.940591e-03 -4.427535e-03 1.087374e-02 1.516171e-02 2.018297e-02 -1.125367e-02 2.763829e-02 < Transition dipole moment: 0 -> 28 2.809672e-01 -2.424956e-01 -3.619274e-02 3.729030e-01 7.141477e-01 -6.163625e-01 -9.199279e-02 9.478250e-01 < Transition dipole moment: 0 -> 29 1.956630e-02 -1.271252e-02 3.555691e-02 4.252930e-02 4.973257e-02 -3.231200e-02 9.037666e-02 1.080987e-01 < Transition dipole moment: 0 -> 30 -1.395701e-03 1.679301e-02 -4.274290e-01 4.277611e-01 -3.547519e-03 4.268357e-02 -1.086416e+00 1.087260e+00 < Transition dipole moment: 0 -> 31 -1.729437e-01 -2.444435e-01 -2.890147e-02 3.008279e-01 -4.395790e-01 -6.213135e-01 -7.346022e-02 7.646284e-01 < Transition dipole moment: 0 -> 32 -5.043981e-03 3.105344e-02 8.286428e-02 8.863547e-02 -1.282052e-02 7.892998e-02 2.106200e-01 2.252889e-01 < Transition dipole moment: 0 -> 33 -1.299258e-02 -4.573886e-02 2.470157e-01 2.515505e-01 -3.302384e-02 -1.162566e-01 6.278515e-01 6.393776e-01 < Transition dipole moment: 0 -> 34 9.946985e-03 2.442636e-02 4.999983e-01 5.006934e-01 2.528272e-02 6.208562e-02 1.270869e+00 1.272636e+00 < Transition dipole moment: 0 -> 35 3.168590e-02 5.963650e-01 -8.244434e-03 5.972631e-01 8.053754e-02 1.515809e+00 -2.095527e-02 1.518092e+00 < Transition dipole moment: 0 -> 36 3.806933e-03 -1.518522e-03 -3.637472e-03 5.479950e-03 9.676260e-03 -3.859700e-03 -9.245534e-03 1.392865e-02 < Transition dipole moment: 0 -> 37 6.729385e-03 1.215715e-03 -1.530164e-03 7.007423e-03 1.710439e-02 3.090041e-03 -3.889289e-03 1.781110e-02 < Transition dipole moment: 0 -> 38 -1.333550e-03 5.248035e-03 3.599962e-03 6.502304e-03 -3.389546e-03 1.333918e-02 9.150193e-03 1.652721e-02 < Transition dipole moment: 0 -> 39 -5.540945e-03 5.121564e-03 1.093910e-01 1.096509e-01 -1.408368e-02 1.301772e-02 2.780443e-01 2.787050e-01 < Transition dipole moment: 0 -> 40 1.710294e-02 -9.187594e-02 2.759070e-03 9.349498e-02 4.347134e-02 -2.335254e-01 7.012859e-03 2.376406e-01 < Transition dipole moment: 0 -> 41 -1.128584e-01 2.045521e-03 -4.813843e-04 1.128779e-01 -2.868574e-01 5.199197e-03 -1.223557e-03 2.869071e-01 < Transition dipole moment: 0 -> 42 6.425186e-01 -1.427095e-02 -2.193906e-03 6.426808e-01 1.633120e+00 -3.627315e-02 -5.576355e-03 1.633532e+00 < Transition dipole moment: 0 -> 43 4.551295e-01 7.398945e-03 4.596752e-03 4.552128e-01 1.156824e+00 1.880624e-02 1.168378e-02 1.157036e+00 < Transition dipole moment: 0 -> 44 -1.889446e-02 2.670130e-03 1.152076e-01 1.167772e-01 -4.802495e-02 6.786794e-03 2.928285e-01 2.968181e-01 < Transition dipole moment: 0 -> 45 -6.028830e-02 1.177124e-01 -5.385140e-03 1.323627e-01 -1.532376e-01 2.991950e-01 -1.368766e-02 3.364324e-01 < Transition dipole moment: 0 -> 46 4.040967e-03 3.881576e-04 -9.691928e-04 4.173657e-03 1.027112e-02 9.865984e-04 -2.463443e-03 1.060838e-02 < Transition dipole moment: 0 -> 47 -1.181314e-02 -2.703026e-04 1.788946e-04 1.181758e-02 -3.002600e-02 -6.870408e-04 4.547048e-04 3.003730e-02 < Transition dipole moment: 0 -> 48 7.676519e-01 -3.525617e-03 2.425129e-03 7.676639e-01 1.951177e+00 -8.961227e-03 6.164065e-03 1.951207e+00 < Transition dipole moment: 0 -> 49 7.133059e-03 6.041911e-03 2.359589e-03 9.641207e-03 1.813043e-02 1.535701e-02 5.997479e-03 2.450551e-02 < < < ********** DONE: MNDO-CIS ********** < < < Energies: < | kind | [a.u.] | [eV] | < Core kinetic: 8.173628e-05 2.224175e-03 < Core repulsion: 2.207178e+01 6.006086e+02 < Electronic < (inc. core rep.): -1.225099e+01 -3.333690e+02 < Total: -1.225091e+01 -3.333668e+02 < Error: 2.970235e-07 8.082486e-06 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 9.004197e-05 3.776607e-02 -3.159301e-06 4.764815e-05 1.998495e-02 -1.671830e-06 < Atom coordinates: 1 C 2.822776e+00 -2.833137e-02 3.778489e-03 1.493749e+00 -1.499232e-02 1.999490e-03 < Atom coordinates: 2 H -6.617831e-01 1.967907e+00 1.879313e-03 -3.502005e-01 1.041372e+00 9.944898e-04 < Atom coordinates: 3 H -6.958455e-01 -9.836848e-01 -1.738666e+00 -3.682255e-01 -5.205436e-01 -9.200624e-01 < Atom coordinates: 4 H -6.994883e-01 -9.843026e-01 1.703955e+00 -3.701533e-01 -5.208705e-01 9.016940e-01 < Atom coordinates: 5 H 3.499909e+00 9.827959e-01 -1.702339e+00 1.852072e+00 5.200732e-01 -9.008392e-01 < Atom coordinates: 6 H 3.458525e+00 9.903668e-01 1.719920e+00 1.830172e+00 5.240795e-01 9.101426e-01 < Atom coordinates: 7 H 3.515228e+00 -1.965925e+00 -6.535910e-06 1.860179e+00 -1.040323e+00 -3.458655e-06 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.409688e+00 4.008516e-03 9.965589e-04 7.459748e-01 2.121215e-03 5.273562e-04 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04 < < | i-th | atom type | px[a.u.] | py[a.u.] | pz[a.u.] | | px[u] | py[u] | pz[u] | [u] = [(g/Mol)*(angst/fs)] < Atom momenta: 0 C 5.719486e-03 -1.805679e-03 -2.006285e-04 4.765687e-01 -1.504558e-01 -1.671711e-02 < Atom momenta: 1 C -6.159599e-03 9.218121e-04 -6.108150e-05 -5.132405e-01 7.680879e-02 -5.089536e-03 < Atom momenta: 2 H -2.018144e-03 2.733150e-03 -5.544010e-05 -1.681592e-01 2.277361e-01 -4.619473e-03 < Atom momenta: 3 H -1.264165e-03 -4.378542e-04 -6.275329e-04 -1.053349e-01 -3.648363e-02 -5.228836e-02 < Atom momenta: 4 H -1.543335e-03 -7.090841e-04 9.454657e-04 -1.285964e-01 -5.908351e-02 7.877969e-02 < Atom momenta: 5 H 1.732328e-03 7.360059e-04 -1.399849e-03 1.443440e-01 6.132672e-02 -1.166406e-01 < Atom momenta: 6 H 1.735477e-03 7.998998e-04 1.433895e-03 1.446063e-01 6.665060e-02 1.194774e-01 < Atom momenta: 7 H 1.797952e-03 -2.238251e-03 -3.482793e-05 1.498120e-01 -1.864993e-01 -2.901992e-03 < < Time in [fs]: 0.200000 < ========== DONE: MD step 4 < < ========== START: MD step 5 < ********** START: MNDO-SCF ********** < | RMS density | DIIS error | DIIS on/off | damping on/off | < < < < MNDO-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.315451e+00 -3.579554e+01 < Energy of MO: 1 occ -9.010607e-01 -2.451931e+01 < Energy of MO: 2 occ -5.664119e-01 -1.541297e+01 < Energy of MO: 3 occ -5.600304e-01 -1.523932e+01 < Energy of MO: 4 occ -4.863332e-01 -1.323391e+01 < Energy of MO: 5 occ -4.691632e-01 -1.276668e+01 < Energy of MO: 6 occ -4.630919e-01 -1.260147e+01 < Energy of MO: 7 unocc 1.375745e-01 3.743622e+00 < Energy of MO: 8 unocc 1.424335e-01 3.875845e+00 < Energy of MO: 9 unocc 1.581548e-01 4.303645e+00 < Energy of MO: 10 unocc 1.722089e-01 4.686081e+00 < Energy of MO: 11 unocc 1.779480e-01 4.842250e+00 < Energy of MO: 12 unocc 2.128400e-01 5.791718e+00 < Energy of MO: 13 unocc 2.197862e-01 5.980734e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.255207e+01 -3.415621e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.207065e+01 6.005778e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -1.969623e-02 -3.169504e-02 -1.213186e-02 3.923900e-02 -5.006284e-02 -8.056078e-02 -3.083611e-02 9.973562e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 7.904946e-03 -2.053173e-02 1.961550e-03 2.208818e-02 2.009237e-02 -5.218645e-02 4.985764e-03 5.614256e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -2.760118e-02 -1.116332e-02 -1.409341e-02 3.294038e-02 -7.015522e-02 -2.837433e-02 -3.582187e-02 8.372612e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 1.051231e-02 < Mulliken charge(SCF): 0 1 C 4.000000e+00 1.158386e-02 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.381207e-04 < Mulliken charge(SCF): 0 3 H 1.000000e+00 -7.285425e-03 < Mulliken charge(SCF): 0 4 H 1.000000e+00 -5.758491e-03 < Mulliken charge(SCF): 0 5 H 1.000000e+00 -5.525608e-03 < Mulliken charge(SCF): 0 6 H 1.000000e+00 -5.925408e-03 < Mulliken charge(SCF): 0 7 H 1.000000e+00 1.460648e-03 < < | [a.u.] | [Kcal/mol] | < Heats of formation: -2.740883e-02 -1.719930e+01 < < ********** DONE: MNDO-SCF ********** < < < ********** START: MNDO-CIS ********** < ----------- START: Calculation of the CIS matrix ----------- < ----------- DONE: Calculation of the CIS matrix ----------- < < ====== START: Direct-CIS ===== < < ====== DONE: Direct-CIS ===== < < < | i-th | e[a.u.] | e[eV] | dominant eigenvector coefficients (occ. -> vir.) | < Excitation energies: 1 3.010399e-01 8.191777e+00 6.654482e-01 (6 -> 7) < Excitation energies: 2 3.325698e-01 9.049758e+00 5.831586e-01 (5 -> 7) < Excitation energies: 3 3.368910e-01 9.167345e+00 3.880239e-01 (6 -> 10) < Excitation energies: 4 3.392850e-01 9.232489e+00 5.038766e-01 (6 -> 8) < Excitation energies: 5 3.395292e-01 9.239135e+00 3.774929e-01 (6 -> 9) < Excitation energies: 6 3.411749e-01 9.283915e+00 -5.522571e-01 (6 -> 10) < Excitation energies: 7 3.418250e-01 9.301607e+00 5.473621e-01 (5 -> 9) < Excitation energies: 8 3.422550e-01 9.313306e+00 5.867157e-01 (5 -> 7) < Excitation energies: 9 3.479567e-01 9.468460e+00 5.747369e-01 (4 -> 9) < Excitation energies: 10 3.514981e-01 9.564827e+00 -6.623063e-01 (5 -> 11) < Excitation energies: 11 3.552718e-01 9.667516e+00 7.316908e-01 (4 -> 7) < Excitation energies: 12 3.585899e-01 9.757806e+00 -4.477809e-01 (5 -> 9) < Excitation energies: 13 3.590265e-01 9.769687e+00 5.075580e-01 (6 -> 11) < Excitation energies: 14 3.736841e-01 1.016854e+01 8.948779e-01 (4 -> 10) < Excitation energies: 15 3.739920e-01 1.017692e+01 7.627355e-01 (4 -> 11) < Excitation energies: 16 3.933060e-01 1.070249e+01 6.736335e-01 (6 -> 12) < Excitation energies: 17 3.946447e-01 1.073891e+01 6.328653e-01 (5 -> 12) < Excitation energies: 18 4.019134e-01 1.093671e+01 8.510687e-01 (6 -> 13) < Excitation energies: 19 4.067882e-01 1.106936e+01 8.014878e-01 (5 -> 13) < Excitation energies: 20 4.128477e-01 1.123425e+01 -7.989708e-01 (4 -> 13) < Excitation energies: 21 4.332264e-01 1.178879e+01 8.824761e-01 (4 -> 12) < Excitation energies: 22 4.489646e-01 1.221705e+01 6.683407e-01 (3 -> 9) < Excitation energies: 23 4.536081e-01 1.234340e+01 6.164500e-01 (2 -> 9) < Excitation energies: 24 4.592603e-01 1.249721e+01 8.471531e-01 (3 -> 7) < Excitation energies: 25 4.624526e-01 1.258408e+01 7.269702e-01 (3 -> 8) < Excitation energies: 26 4.650267e-01 1.265412e+01 7.654445e-01 (2 -> 7) < Excitation energies: 27 4.719535e-01 1.284261e+01 8.043599e-01 (2 -> 8) < Excitation energies: 28 4.816708e-01 1.310704e+01 9.092830e-01 (3 -> 10) < Excitation energies: 29 4.851126e-01 1.320069e+01 7.020256e-01 (3 -> 11) < Excitation energies: 30 4.907061e-01 1.335290e+01 7.014525e-01 (2 -> 10) < Excitation energies: 31 4.942311e-01 1.344882e+01 9.211268e-01 (2 -> 11) < Excitation energies: 32 5.276454e-01 1.435808e+01 8.140697e-01 (3 -> 13) < Excitation energies: 33 5.342765e-01 1.453852e+01 7.153439e-01 (2 -> 13) < Excitation energies: 34 5.356885e-01 1.457694e+01 8.337954e-01 (3 -> 12) < Excitation energies: 35 5.416618e-01 1.473948e+01 8.996554e-01 (2 -> 12) < Excitation energies: 36 7.735535e-01 2.104963e+01 9.867532e-01 (1 -> 7) < Excitation energies: 37 7.771176e-01 2.114662e+01 9.812771e-01 (1 -> 8) < Excitation energies: 38 7.958029e-01 2.165507e+01 9.737991e-01 (1 -> 9) < Excitation energies: 39 8.066992e-01 2.195158e+01 9.853437e-01 (1 -> 10) < Excitation energies: 40 8.108909e-01 2.206564e+01 9.827616e-01 (1 -> 11) < Excitation energies: 41 8.522251e-01 2.319041e+01 9.446145e-01 (1 -> 13) < Excitation energies: 42 8.577179e-01 2.333988e+01 9.500115e-01 (1 -> 12) < Excitation energies: 43 1.156743e+00 3.147684e+01 8.523967e-01 (0 -> 9) < Excitation energies: 44 1.181985e+00 3.216370e+01 9.880127e-01 (0 -> 7) < Excitation energies: 45 1.187106e+00 3.230304e+01 9.458200e-01 (0 -> 8) < Excitation energies: 46 1.208854e+00 3.289486e+01 9.933274e-01 (0 -> 10) < Excitation energies: 47 1.214215e+00 3.304075e+01 9.924121e-01 (0 -> 11) < Excitation energies: 48 1.251667e+00 3.405987e+01 8.963072e-01 (0 -> 13) < Excitation energies: 49 1.264234e+00 3.440183e+01 9.870390e-01 (0 -> 12) < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total dipole moment: 0 -1.969623e-02 -3.169504e-02 -1.213186e-02 3.923900e-02 -5.006284e-02 -8.056078e-02 -3.083611e-02 9.973562e-02 < Total dipole moment: 1 -5.771025e-03 -2.749476e-02 -7.619955e-03 2.910893e-02 -1.466848e-02 -6.988471e-02 -1.936800e-02 7.398755e-02 < Total dipole moment: 2 3.537286e-03 -2.384172e-02 -5.233231e-03 2.466428e-02 8.990887e-03 -6.059963e-02 -1.330155e-02 6.269037e-02 < Total dipole moment: 3 3.641470e-02 -1.848640e-02 2.111692e-03 4.089299e-02 9.255694e-02 -4.698776e-02 5.367388e-03 1.039396e-01 < Total dipole moment: 4 3.841692e-02 -2.064270e-02 5.991727e-04 4.361582e-02 9.764609e-02 -5.246851e-02 1.522945e-03 1.108604e-01 < Total dipole moment: 5 1.291041e-02 -2.222558e-02 -2.574797e-03 2.583185e-02 3.281500e-02 -5.649179e-02 -6.544482e-03 6.565803e-02 < Total dipole moment: 6 2.665749e-02 -1.896212e-02 -1.507772e-03 3.274839e-02 6.775661e-02 -4.819690e-02 -3.832375e-03 8.323813e-02 < Total dipole moment: 7 -8.026113e-03 -2.917852e-02 -7.602521e-03 3.120261e-02 -2.040035e-02 -7.416443e-02 -1.932368e-02 7.930915e-02 < Total dipole moment: 8 -3.640949e-02 -2.820459e-02 -1.248225e-02 4.771746e-02 -9.254370e-02 -7.168894e-02 -3.172671e-02 1.212857e-01 < Total dipole moment: 9 3.754064e-03 -3.371983e-02 -1.424837e-02 3.679859e-02 9.541881e-03 -8.570728e-02 -3.621575e-02 9.353270e-02 < Total dipole moment: 10 -4.560700e-02 -3.403632e-02 -8.638202e-03 5.755943e-02 -1.159214e-01 -8.651172e-02 -2.195612e-02 1.463015e-01 < Total dipole moment: 11 -1.761297e-02 -2.990068e-02 -1.306358e-02 3.707998e-02 -4.476773e-02 -7.599996e-02 -3.320432e-02 9.424792e-02 < Total dipole moment: 12 -2.608441e-03 -2.873646e-02 -6.675566e-03 2.961674e-02 -6.629996e-03 -7.304080e-02 -1.696760e-02 7.527825e-02 < Total dipole moment: 13 9.499161e-03 -2.684451e-02 -4.169215e-03 2.877923e-02 2.414446e-02 -6.823194e-02 -1.059709e-02 7.314951e-02 < Total dipole moment: 14 2.070290e-02 -2.668185e-02 -2.027417e-02 3.939001e-02 5.262153e-02 -6.781852e-02 -5.153180e-02 1.001194e-01 < Total dipole moment: 15 -1.930778e-02 -4.384169e-02 -8.509893e-03 4.865493e-02 -4.907550e-02 -1.114345e-01 -2.163000e-02 1.236685e-01 < Total dipole moment: 16 -1.853674e-02 -1.596644e-02 8.097304e-03 2.577022e-02 -4.711571e-02 -4.058266e-02 2.058130e-02 6.550139e-02 < Total dipole moment: 17 -4.610262e-02 -1.643238e-02 -6.905163e-03 4.942829e-02 -1.171812e-01 -4.176696e-02 -1.755118e-02 1.256342e-01 < Total dipole moment: 18 1.230360e-01 1.073397e-03 1.497554e-02 1.239487e-01 3.127264e-01 2.728304e-03 3.806403e-02 3.150462e-01 < Total dipole moment: 19 3.057025e-02 -1.455482e-02 -3.320295e-03 3.402069e-02 7.770185e-02 -3.699467e-02 -8.439350e-03 8.647199e-02 < Total dipole moment: 20 3.607062e-02 -2.358602e-02 -1.132056e-02 4.455945e-02 9.168239e-02 -5.994969e-02 -2.877399e-02 1.132589e-01 < Total dipole moment: 21 -9.612642e-02 -1.533428e-02 -9.023651e-03 9.775916e-02 -2.443290e-01 -3.897587e-02 -2.293584e-02 2.484791e-01 < Total dipole moment: 22 -7.039095e-02 -4.900236e-02 -6.013399e-03 8.597836e-02 -1.789160e-01 -1.245516e-01 -1.528454e-02 2.185352e-01 < Total dipole moment: 23 -6.235883e-03 -2.314255e-02 -2.118064e-02 3.198568e-02 -1.585004e-02 -5.882251e-02 -5.383582e-02 8.129949e-02 < Total dipole moment: 24 -1.319200e-01 -5.925147e-02 -2.475182e-02 1.467184e-01 -3.353073e-01 -1.506022e-01 -6.291287e-02 3.729210e-01 < Total dipole moment: 25 -7.578900e-02 -5.825730e-02 -1.692468e-02 9.707899e-02 -1.926365e-01 -1.480753e-01 -4.301825e-02 2.467502e-01 < Total dipole moment: 26 -7.234136e-02 -3.974323e-02 -3.255302e-02 8.872708e-02 -1.838734e-01 -1.010172e-01 -8.274154e-02 2.255218e-01 < Total dipole moment: 27 -1.246820e-02 -3.222212e-02 -2.573888e-02 4.308376e-02 -3.169100e-02 -8.190047e-02 -6.542171e-02 1.095080e-01 < Total dipole moment: 28 -5.874066e-02 -5.093301e-02 -1.767416e-02 7.973088e-02 -1.493039e-01 -1.294588e-01 -4.492323e-02 2.026557e-01 < Total dipole moment: 29 -4.987613e-02 -4.994412e-02 -1.858009e-02 7.298811e-02 -1.267725e-01 -1.269453e-01 -4.722590e-02 1.855173e-01 < Total dipole moment: 30 -3.011896e-02 -4.253807e-02 -1.982522e-02 5.576449e-02 -7.655476e-02 -1.081210e-01 -5.039070e-02 1.417392e-01 < Total dipole moment: 31 -2.381517e-02 -4.134223e-02 -2.067871e-02 5.199953e-02 -6.053214e-02 -1.050815e-01 -5.256004e-02 1.321696e-01 < Total dipole moment: 32 -3.987059e-02 -4.257880e-02 -3.136413e-03 5.841623e-02 -1.013409e-01 -1.082245e-01 -7.971967e-03 1.484793e-01 < Total dipole moment: 33 -1.299909e-02 -1.475776e-02 -1.603607e-02 2.537565e-02 -3.304040e-02 -3.751049e-02 -4.075964e-02 6.449848e-02 < Total dipole moment: 34 -1.319967e-01 -3.490889e-02 -7.453967e-03 1.367381e-01 -3.355022e-01 -8.872957e-02 -1.894610e-02 3.475537e-01 < Total dipole moment: 35 -7.852491e-02 -4.824130e-03 -1.973077e-02 8.110941e-02 -1.995905e-01 -1.226172e-02 -5.015062e-02 2.061596e-01 < Total dipole moment: 36 -7.173506e-02 -5.754972e-02 -3.639467e-02 9.890632e-02 -1.823324e-01 -1.462768e-01 -9.250603e-02 2.513948e-01 < Total dipole moment: 37 1.079581e-02 -5.769274e-02 -2.162445e-02 6.255092e-02 2.744022e-02 -1.466403e-01 -5.496387e-02 1.589886e-01 < Total dipole moment: 38 1.991500e-02 -4.678400e-02 -1.496902e-02 5.300397e-02 5.061888e-02 -1.189131e-01 -3.804745e-02 1.347227e-01 < Total dipole moment: 39 5.876345e-02 -3.480698e-02 -2.294072e-02 7.204821e-02 1.493618e-01 -8.847052e-02 -5.830949e-02 1.831283e-01 < Total dipole moment: 40 -5.406248e-03 -6.468714e-02 -1.126589e-02 6.588304e-02 -1.374131e-02 -1.644184e-01 -2.863505e-02 1.674580e-01 < Total dipole moment: 41 7.777054e-02 -3.090760e-02 -1.152694e-02 8.447725e-02 1.976730e-01 -7.855929e-02 -2.929856e-02 2.147198e-01 < Total dipole moment: 42 -7.189697e-02 -2.705717e-02 -1.228214e-02 7.779534e-02 -1.827439e-01 -6.877248e-02 -3.121810e-02 1.977361e-01 < Total dipole moment: 43 -2.621962e-02 -5.870472e-02 -2.212908e-02 6.799566e-02 -6.664365e-02 -1.492126e-01 -5.624651e-02 1.728278e-01 < Total dipole moment: 44 -1.277929e-01 -7.134343e-02 -4.360508e-02 1.527165e-01 -3.248172e-01 -1.813370e-01 -1.108331e-01 3.881666e-01 < Total dipole moment: 45 -4.361711e-02 -7.044818e-02 -2.825184e-02 8.754179e-02 -1.108637e-01 -1.790614e-01 -7.180904e-02 2.225091e-01 < Total dipole moment: 46 4.674951e-03 -4.819113e-02 -3.007636e-02 5.699849e-02 1.188254e-02 -1.224896e-01 -7.644651e-02 1.448757e-01 < Total dipole moment: 47 -6.089882e-02 -7.864063e-02 -1.819500e-02 1.011142e-01 -1.547894e-01 -1.998846e-01 -4.624708e-02 2.570066e-01 < Total dipole moment: 48 2.132349e-02 -4.712094e-02 -1.912588e-02 5.514412e-02 5.419892e-02 -1.197695e-01 -4.861314e-02 1.401624e-01 < Total dipole moment: 49 -1.390392e-01 -3.994377e-02 -1.933355e-02 1.459493e-01 -3.534025e-01 -1.015269e-01 -4.914100e-02 3.709661e-01 < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic dipole moment: 0 7.904946e-03 -2.053173e-02 1.961550e-03 2.208818e-02 2.009237e-02 -5.218645e-02 4.985764e-03 5.614256e-02 < Electronic dipole moment: 1 2.183016e-02 -1.633144e-02 6.473451e-03 2.802101e-02 5.548673e-02 -4.151038e-02 1.645387e-02 7.122232e-02 < Electronic dipole moment: 2 3.113847e-02 -1.267841e-02 8.860175e-03 3.476850e-02 7.914610e-02 -3.222530e-02 2.252032e-02 8.837274e-02 < Electronic dipole moment: 3 6.401588e-02 -7.323085e-03 1.620510e-02 6.643994e-02 1.627122e-01 -1.861343e-02 4.118926e-02 1.688735e-01 < Electronic dipole moment: 4 6.601810e-02 -9.479380e-03 1.469258e-02 6.829436e-02 1.678013e-01 -2.409418e-02 3.734482e-02 1.735870e-01 < Electronic dipole moment: 5 4.051159e-02 -1.106226e-02 1.151861e-02 4.354585e-02 1.029702e-01 -2.811746e-02 2.927739e-02 1.106825e-01 < Electronic dipole moment: 6 5.425867e-02 -7.798799e-03 1.258563e-02 5.624254e-02 1.379118e-01 -1.982257e-02 3.198950e-02 1.429543e-01 < Electronic dipole moment: 7 1.957507e-02 -1.801521e-02 6.490885e-03 2.738362e-02 4.975487e-02 -4.579010e-02 1.649819e-02 6.960223e-02 < Electronic dipole moment: 8 -8.808306e-03 -1.704128e-02 1.611161e-03 1.925064e-02 -2.238849e-02 -4.331461e-02 4.095163e-03 4.893026e-02 < Electronic dipole moment: 9 3.135524e-02 -2.255651e-02 -1.549634e-04 3.862605e-02 7.969710e-02 -5.733295e-02 -3.938778e-04 9.817764e-02 < Electronic dipole moment: 10 -1.800582e-02 -2.287300e-02 5.455204e-03 2.961660e-02 -4.576623e-02 -5.813739e-02 1.386575e-02 7.527791e-02 < Electronic dipole moment: 11 9.988205e-03 -1.873736e-02 1.029825e-03 2.125826e-02 2.538749e-02 -4.762563e-02 2.617556e-03 5.403311e-02 < Electronic dipole moment: 12 2.499274e-02 -1.757314e-02 7.417840e-03 3.144005e-02 6.352522e-02 -4.466647e-02 1.885427e-02 7.991265e-02 < Electronic dipole moment: 13 3.710034e-02 -1.568119e-02 9.924191e-03 4.148282e-02 9.429968e-02 -3.985761e-02 2.522478e-02 1.054388e-01 < Electronic dipole moment: 14 4.830408e-02 -1.551854e-02 -6.180761e-03 5.111077e-02 1.227767e-01 -3.944419e-02 -1.570993e-02 1.299106e-01 < Electronic dipole moment: 15 8.293397e-03 -3.267837e-02 5.583512e-03 3.417356e-02 2.107972e-02 -8.306015e-02 1.419188e-02 8.686054e-02 < Electronic dipole moment: 16 9.064438e-03 -4.803127e-03 2.219071e-02 2.444712e-02 2.303951e-02 -1.220833e-02 5.640317e-02 6.213839e-02 < Electronic dipole moment: 17 -1.850144e-02 -5.269063e-03 7.188243e-03 2.053624e-02 -4.702597e-02 -1.339263e-02 1.827069e-02 5.219792e-02 < Electronic dipole moment: 18 1.506372e-01 1.223672e-02 2.906895e-02 1.539036e-01 3.828816e-01 3.110263e-02 7.388590e-02 3.911839e-01 < Electronic dipole moment: 19 5.817143e-02 -3.391502e-03 1.077311e-02 5.925772e-02 1.478571e-01 -8.620339e-03 2.738252e-02 1.506181e-01 < Electronic dipole moment: 20 6.367180e-02 -1.242270e-02 2.772848e-03 6.493158e-02 1.618376e-01 -3.157536e-02 7.047879e-03 1.650397e-01 < Electronic dipole moment: 21 -6.852524e-02 -4.170965e-03 5.069754e-03 6.883900e-02 -1.741738e-01 -1.060154e-02 1.288603e-02 1.749713e-01 < Electronic dipole moment: 22 -4.278977e-02 -3.783904e-02 8.080007e-03 5.768920e-02 -1.087608e-01 -9.617726e-02 2.053733e-02 1.466314e-01 < Electronic dipole moment: 23 2.136530e-02 -1.197923e-02 -7.087232e-03 2.549915e-02 5.430518e-02 -3.044818e-02 -1.801395e-02 6.481240e-02 < Electronic dipole moment: 24 -1.043188e-01 -4.808815e-02 -1.065842e-02 1.153624e-01 -2.651521e-01 -1.222279e-01 -2.709100e-02 2.932221e-01 < Electronic dipole moment: 25 -4.818782e-02 -4.709399e-02 -2.831272e-03 6.743831e-02 -1.224813e-01 -1.197010e-01 -7.196376e-03 1.714111e-01 < Electronic dipole moment: 26 -4.474018e-02 -2.857991e-02 -1.845961e-02 5.620723e-02 -1.137182e-01 -7.264289e-02 -4.691967e-02 1.428645e-01 < Electronic dipole moment: 27 1.513298e-02 -2.105880e-02 -1.164547e-02 2.842705e-02 3.846421e-02 -5.352614e-02 -2.959984e-02 7.225437e-02 < Electronic dipole moment: 28 -3.113948e-02 -3.976970e-02 -3.580751e-03 5.063712e-02 -7.914868e-02 -1.010845e-01 -9.101362e-03 1.287067e-01 < Electronic dipole moment: 29 -2.227495e-02 -3.878081e-02 -4.486687e-03 4.494725e-02 -5.661730e-02 -9.857100e-02 -1.140402e-02 1.142445e-01 < Electronic dipole moment: 30 -2.517775e-03 -3.137475e-02 -5.731816e-03 3.199325e-02 -6.399548e-03 -7.974668e-02 -1.456882e-02 8.131874e-02 < Electronic dipole moment: 31 3.786009e-03 -3.017891e-02 -6.585302e-03 3.112019e-02 9.623077e-03 -7.670715e-02 -1.673817e-02 7.909966e-02 < Electronic dipole moment: 32 -1.226941e-02 -3.141549e-02 1.095699e-02 3.546163e-02 -3.118573e-02 -7.985022e-02 2.784990e-02 9.013448e-02 < Electronic dipole moment: 33 1.460209e-02 -3.594442e-03 -1.942668e-03 1.516295e-02 3.711481e-02 -9.136163e-03 -4.937769e-03 3.854037e-02 < Electronic dipole moment: 34 -1.043955e-01 -2.374557e-02 6.639439e-03 1.072677e-01 -2.653469e-01 -6.035524e-02 1.687577e-02 2.726473e-01 < Electronic dipole moment: 35 -5.092373e-02 6.339187e-03 -5.637364e-03 5.162549e-02 -1.294352e-01 1.611261e-02 -1.432875e-02 1.312189e-01 < Electronic dipole moment: 36 -4.413388e-02 -4.638640e-02 -2.230126e-02 6.780003e-02 -1.121771e-01 -1.179025e-01 -5.668416e-02 1.723305e-01 < Electronic dipole moment: 37 3.839699e-02 -4.652942e-02 -7.531040e-03 6.079500e-02 9.759544e-02 -1.182660e-01 -1.914200e-02 1.545255e-01 < Electronic dipole moment: 38 4.751618e-02 -3.562068e-02 -8.756106e-04 5.939181e-02 1.207741e-01 -9.053876e-02 -2.225581e-03 1.509589e-01 < Electronic dipole moment: 39 8.636463e-02 -2.364366e-02 -8.847310e-03 8.997859e-02 2.195170e-01 -6.009619e-02 -2.248762e-02 2.287028e-01 < Electronic dipole moment: 40 2.219493e-02 -5.352383e-02 2.827511e-03 5.801215e-02 5.641390e-02 -1.360440e-01 7.186817e-03 1.474522e-01 < Electronic dipole moment: 41 1.053717e-01 -1.974428e-02 2.566469e-03 1.072363e-01 2.678282e-01 -5.018496e-02 6.523314e-03 2.725675e-01 < Electronic dipole moment: 42 -4.429579e-02 -1.589385e-02 1.811263e-03 4.709578e-02 -1.125887e-01 -4.039815e-02 4.603771e-03 1.197055e-01 < Electronic dipole moment: 43 1.381556e-03 -4.754141e-02 -8.035671e-03 4.823553e-02 3.511566e-03 -1.208382e-01 -2.042464e-02 1.226025e-01 < Electronic dipole moment: 44 -1.001917e-01 -6.018011e-02 -2.951167e-02 1.205445e-01 -2.546620e-01 -1.529626e-01 -7.501120e-02 3.063935e-01 < Electronic dipole moment: 45 -1.601593e-02 -5.928486e-02 -1.415844e-02 6.302116e-02 -4.070845e-02 -1.506871e-01 -3.598717e-02 1.601838e-01 < Electronic dipole moment: 46 3.227613e-02 -3.702781e-02 -1.598296e-02 5.165522e-02 8.203776e-02 -9.411532e-02 -4.062464e-02 1.312945e-01 < Electronic dipole moment: 47 -3.329764e-02 -6.747731e-02 -4.101592e-03 7.535744e-02 -8.463417e-02 -1.715102e-01 -1.042521e-02 1.915395e-01 < Electronic dipole moment: 48 4.892467e-02 -3.595762e-02 -5.032470e-03 6.092536e-02 1.243541e-01 -9.139518e-02 -1.279127e-02 1.548569e-01 < Electronic dipole moment: 49 -1.114380e-01 -2.878045e-02 -5.240149e-03 1.152138e-01 -2.832473e-01 -7.315262e-02 -1.331913e-02 2.928442e-01 < < | from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Transition dipole moment: 0 -> 1 -2.390051e-01 -2.247895e-01 -4.319847e-02 3.309378e-01 -6.074905e-01 -5.713580e-01 -1.097996e-01 8.411603e-01 < Transition dipole moment: 0 -> 2 -4.746319e-02 -3.157918e-02 -4.895199e-02 7.514184e-02 -1.206394e-01 -8.026629e-02 -1.244236e-01 1.909915e-01 < Transition dipole moment: 0 -> 3 2.681048e-01 2.687739e-01 7.491668e-01 8.398634e-01 6.814547e-01 6.831552e-01 1.904192e+00 2.134720e+00 < Transition dipole moment: 0 -> 4 3.719799e-01 5.688046e-01 -5.664621e-01 8.847525e-01 9.454788e-01 1.445757e+00 -1.439803e+00 2.248817e+00 < Transition dipole moment: 0 -> 5 4.934241e-01 4.447085e-01 7.969049e-02 6.690169e-01 1.254159e+00 1.130337e+00 2.025531e-01 1.700472e+00 < Transition dipole moment: 0 -> 6 3.260185e-01 3.794562e-01 -2.545022e-01 5.612900e-01 8.286567e-01 9.644818e-01 -6.468802e-01 1.426657e+00 < Transition dipole moment: 0 -> 7 7.260175e-02 -3.892782e-01 -7.333183e-01 8.334052e-01 1.845353e-01 -9.894467e-01 -1.863909e+00 2.118305e+00 < Transition dipole moment: 0 -> 8 -1.677634e-01 2.819740e-02 -1.052957e+00 1.066611e+00 -4.264121e-01 7.167066e-02 -2.676351e+00 2.711055e+00 < Transition dipole moment: 0 -> 9 1.408332e+00 -5.931353e-01 -9.576162e-02 1.531136e+00 3.579623e+00 -1.507600e+00 -2.434018e-01 3.891761e+00 < Transition dipole moment: 0 -> 10 5.782700e-02 -7.495032e-03 -9.031555e-02 1.075037e-01 1.469816e-01 -1.905047e-02 -2.295593e-01 2.732471e-01 < Transition dipole moment: 0 -> 11 -1.216808e-01 1.697229e-01 -5.968088e-01 6.322917e-01 -3.092818e-01 4.313927e-01 -1.516937e+00 1.607126e+00 < Transition dipole moment: 0 -> 12 1.764712e-01 1.016696e+00 -2.137995e-03 1.031900e+00 4.485452e-01 2.584185e+00 -5.434242e-03 2.622829e+00 < Transition dipole moment: 0 -> 13 -1.222904e-01 -7.667089e-01 3.485863e-02 7.771825e-01 -3.108313e-01 -1.948780e+00 8.860181e-02 1.975401e+00 < Transition dipole moment: 0 -> 14 5.814648e-03 -2.214825e-02 7.255896e-04 2.291030e-02 1.477936e-02 -5.629526e-02 1.844265e-03 5.823218e-02 < Transition dipole moment: 0 -> 15 -4.650216e-03 -2.004766e-02 1.913576e-02 2.810179e-02 -1.181967e-02 -5.095608e-02 4.863825e-02 7.142763e-02 < Transition dipole moment: 0 -> 16 -3.096296e-03 2.574984e-02 3.183575e-03 2.612999e-02 -7.870002e-03 6.544957e-02 8.091843e-03 6.641582e-02 < Transition dipole moment: 0 -> 17 5.703295e-03 -3.872248e-02 1.917791e-02 4.358613e-02 1.449633e-02 -9.842275e-02 4.874539e-02 1.107849e-01 < Transition dipole moment: 0 -> 18 1.167185e-02 4.413033e-02 5.349975e-01 5.369414e-01 2.966688e-02 1.121681e-01 1.359828e+00 1.364769e+00 < Transition dipole moment: 0 -> 19 1.810695e-01 3.823019e-01 -6.765116e-02 4.283895e-01 4.602329e-01 9.717147e-01 -1.719521e-01 1.088858e+00 < Transition dipole moment: 0 -> 20 -4.316241e-01 3.563987e-01 3.925278e-02 5.611240e-01 -1.097079e+00 9.058753e-01 9.977063e-02 1.426235e+00 < Transition dipole moment: 0 -> 21 1.142331e-02 -9.904764e-03 -3.846354e-03 1.560099e-02 2.903516e-02 -2.517540e-02 -9.776458e-03 3.965376e-02 < Transition dipole moment: 0 -> 22 -7.568680e-03 4.029531e-03 5.444870e-03 1.015720e-02 -1.923767e-02 1.024205e-02 1.383948e-02 2.581703e-02 < Transition dipole moment: 0 -> 23 -1.113935e-02 8.581641e-03 7.365853e-05 1.406183e-02 -2.831341e-02 2.181236e-02 1.872213e-04 3.574162e-02 < Transition dipole moment: 0 -> 24 -5.001509e-03 -4.478323e-04 7.966281e-03 9.416861e-03 -1.271257e-02 -1.138276e-03 2.024827e-02 2.393528e-02 < Transition dipole moment: 0 -> 25 -2.604217e-03 1.486100e-02 -1.728828e-02 2.294594e-02 -6.619260e-03 3.777291e-02 -4.394244e-02 5.832277e-02 < Transition dipole moment: 0 -> 26 -1.127748e-03 -1.879078e-03 1.084605e-02 1.106524e-02 -2.866450e-03 -4.776142e-03 2.756791e-02 2.812504e-02 < Transition dipole moment: 0 -> 27 5.960818e-03 7.900852e-03 -4.418088e-03 1.083856e-02 1.515089e-02 2.008197e-02 -1.122966e-02 2.754887e-02 < Transition dipole moment: 0 -> 28 2.810443e-01 -2.424774e-01 -3.613136e-02 3.729432e-01 7.143434e-01 -6.163162e-01 -9.183678e-02 9.479273e-01 < Transition dipole moment: 0 -> 29 1.960257e-02 -1.272209e-02 3.542900e-02 4.244204e-02 4.982478e-02 -3.233632e-02 9.005156e-02 1.078769e-01 < Transition dipole moment: 0 -> 30 -1.387793e-03 1.675702e-02 -4.274575e-01 4.277880e-01 -3.527418e-03 4.259211e-02 -1.086489e+00 1.087329e+00 < Transition dipole moment: 0 -> 31 -1.729225e-01 -2.446931e-01 -2.885050e-02 3.010137e-01 -4.395252e-01 -6.219480e-01 -7.333066e-02 7.651007e-01 < Transition dipole moment: 0 -> 32 -5.041897e-03 3.103880e-02 8.273204e-02 8.850660e-02 -1.281523e-02 7.889277e-02 2.102839e-01 2.249614e-01 < Transition dipole moment: 0 -> 33 -1.301029e-02 -4.570681e-02 2.452645e-01 2.498261e-01 -3.306886e-02 -1.161751e-01 6.234004e-01 6.349947e-01 < Transition dipole moment: 0 -> 34 9.883418e-03 2.413037e-02 5.009475e-01 5.016257e-01 2.512115e-02 6.133330e-02 1.273282e+00 1.275006e+00 < Transition dipole moment: 0 -> 35 3.165427e-02 5.963775e-01 -8.167033e-03 5.972728e-01 8.045713e-02 1.515841e+00 -2.075853e-02 1.518116e+00 < Transition dipole moment: 0 -> 36 3.798296e-03 -1.516847e-03 -3.623799e-03 5.464411e-03 9.654307e-03 -3.855440e-03 -9.210780e-03 1.388915e-02 < Transition dipole moment: 0 -> 37 6.713353e-03 1.217233e-03 -1.529499e-03 6.992148e-03 1.706365e-02 3.093899e-03 -3.887599e-03 1.777227e-02 < Transition dipole moment: 0 -> 38 -1.330931e-03 5.251311e-03 3.599923e-03 6.504391e-03 -3.382891e-03 1.334750e-02 9.150095e-03 1.653252e-02 < Transition dipole moment: 0 -> 39 -5.528525e-03 5.111438e-03 1.093304e-01 1.095894e-01 -1.405211e-02 1.299198e-02 2.778902e-01 2.785484e-01 < Transition dipole moment: 0 -> 40 1.703026e-02 -9.183069e-02 2.751407e-03 9.343702e-02 4.328661e-02 -2.334104e-01 6.993380e-03 2.374933e-01 < Transition dipole moment: 0 -> 41 -1.125588e-01 2.031204e-03 -4.846409e-04 1.125782e-01 -2.860960e-01 5.162806e-03 -1.231835e-03 2.861452e-01 < Transition dipole moment: 0 -> 42 6.425182e-01 -1.424760e-02 -2.190515e-03 6.426799e-01 1.633119e+00 -3.621378e-02 -5.567734e-03 1.633530e+00 < Transition dipole moment: 0 -> 43 4.550344e-01 7.410422e-03 4.600030e-03 4.551180e-01 1.156582e+00 1.883542e-02 1.169211e-02 1.156795e+00 < Transition dipole moment: 0 -> 44 -1.888102e-02 2.656737e-03 1.152023e-01 1.167695e-01 -4.799076e-02 6.752754e-03 2.928151e-01 2.967986e-01 < Transition dipole moment: 0 -> 45 -6.021443e-02 1.177052e-01 -5.374079e-03 1.323222e-01 -1.530499e-01 2.991768e-01 -1.365955e-02 3.363296e-01 < Transition dipole moment: 0 -> 46 4.024122e-03 3.850304e-04 -9.755381e-04 4.158543e-03 1.022830e-02 9.786499e-04 -2.479571e-03 1.056996e-02 < Transition dipole moment: 0 -> 47 -1.174949e-02 -2.734153e-04 1.795971e-04 1.175404e-02 -2.986423e-02 -6.949524e-04 4.564903e-04 2.987580e-02 < Transition dipole moment: 0 -> 48 7.676390e-01 -3.524963e-03 2.426462e-03 7.676509e-01 1.951144e+00 -8.959564e-03 6.167453e-03 1.951174e+00 < Transition dipole moment: 0 -> 49 7.085180e-03 6.031855e-03 2.354952e-03 9.598378e-03 1.800874e-02 1.533145e-02 5.985692e-03 2.439665e-02 < < < ********** DONE: MNDO-CIS ********** < < < Energies: < | kind | [a.u.] | [eV] | < Core kinetic: 1.274281e-04 3.467523e-03 < Core repulsion: 2.207065e+01 6.005778e+02 < Electronic < (inc. core rep.): -1.225103e+01 -3.333703e+02 < Total: -1.225091e+01 -3.333668e+02 < Error: 2.892434e-07 7.870777e-06 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 1.406618e-04 3.775010e-02 -4.934772e-06 7.443501e-05 1.997649e-02 -2.611369e-06 < Atom coordinates: 1 C 2.822721e+00 -2.832322e-02 3.777949e-03 1.493720e+00 -1.498800e-02 1.999204e-03 < Atom coordinates: 2 H -6.619959e-01 1.968196e+00 1.873466e-03 -3.503132e-01 1.041524e+00 9.913957e-04 < Atom coordinates: 3 H -6.959788e-01 -9.837309e-01 -1.738732e+00 -3.682961e-01 -5.205680e-01 -9.200974e-01 < Atom coordinates: 4 H -6.996512e-01 -9.843774e-01 1.704054e+00 -3.702394e-01 -5.209101e-01 9.017468e-01 < Atom coordinates: 5 H 3.500092e+00 9.828735e-01 -1.702487e+00 1.852169e+00 5.201143e-01 -9.009173e-01 < Atom coordinates: 6 H 3.458708e+00 9.904512e-01 1.720071e+00 1.830269e+00 5.241242e-01 9.102226e-01 < Atom coordinates: 7 H 3.515418e+00 -1.966161e+00 -1.021027e-05 1.860279e+00 -1.040447e+00 -5.403042e-06 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.409688e+00 4.008517e-03 9.965592e-04 7.459748e-01 2.121216e-03 5.273564e-04 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04 < < | i-th | atom type | px[a.u.] | py[a.u.] | pz[a.u.] | | px[u] | py[u] | pz[u] | [u] = [(g/Mol)*(angst/fs)] < Atom momenta: 0 C 7.146442e-03 -2.254433e-03 -2.506201e-04 5.954679e-01 -1.878476e-01 -2.088259e-02 < Atom momenta: 1 C -7.696313e-03 1.151303e-03 -7.616835e-05 -6.412852e-01 9.593084e-02 -6.346628e-03 < Atom momenta: 2 H -2.520426e-03 3.410734e-03 -6.921351e-05 -2.100112e-01 2.841949e-01 -5.767125e-03 < Atom momenta: 3 H -1.579448e-03 -5.461289e-04 -7.826218e-04 -1.316055e-01 -4.550547e-02 -6.521094e-02 < Atom momenta: 4 H -1.928104e-03 -8.848130e-04 1.179667e-03 -1.606567e-01 -7.372588e-02 9.829417e-02 < Atom momenta: 5 H 2.164143e-03 9.183196e-04 -1.746888e-03 1.803244e-01 7.651778e-02 -1.455572e-01 < Atom momenta: 6 H 2.168159e-03 9.981189e-04 1.789362e-03 1.806590e-01 8.316695e-02 1.490963e-01 < Atom momenta: 7 H 2.245547e-03 -2.793101e-03 -4.351710e-05 1.871073e-01 -2.327315e-01 -3.626006e-03 < < Time in [fs]: 0.250000 < ========== DONE: MD step 5 < ********** DONE: Molecular dynamics ********** > Error in mndo::Mndo::DoSCF: SCF did not met convergence criterion. maxIterationsSCF=50 > > key value pairs: > backtrace: > ../src/molds(+0x2a18f) [0x5572e876a18f] > ../src/molds(+0x2a302) [0x5572e876a302] > ../src/molds(+0x1edc5) [0x5572e875edc5] > ../src/molds(+0xdbbcd) [0x5572e881bbcd] > ../src/molds(+0xf305a) [0x5572e883305a] > ../src/molds(+0xf3640) [0x5572e8833640] > ../src/molds(+0x29292) [0x5572e8769292] > /lib/x86_64-linux-gnu/libc.so.6(__libc_start_main+0xea) [0x7f61877d6d0a] > ../src/molds(+0x2939a) [0x5572e876939a] < >>>>> The MolDS finished normally! <<<<< > >>>>> The MolDS finished abnormally.............. <<<<< MPI processes: 2 MKL_NUM_THREADS:4 OMP_NUM_THREADS:2 command: mpirun -np 2 ../src/molds c2h6_mndo_directCIS_singlet_force.in > temp.dat command: diff c2h6_mndo_directCIS_singlet_force.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < < < < MNDO-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.315630e+00 -3.580040e+01 < Energy of MO: 1 occ -9.012459e-01 -2.452434e+01 < Energy of MO: 2 occ -5.665117e-01 -1.541569e+01 < Energy of MO: 3 occ -5.600988e-01 -1.524119e+01 < Energy of MO: 4 occ -4.863008e-01 -1.323303e+01 < Energy of MO: 5 occ -4.692403e-01 -1.276878e+01 < Energy of MO: 6 occ -4.631586e-01 -1.260329e+01 < Energy of MO: 7 unocc 1.376577e-01 3.745888e+00 < Energy of MO: 8 unocc 1.425368e-01 3.878655e+00 < Energy of MO: 9 unocc 1.581580e-01 4.303733e+00 < Energy of MO: 10 unocc 1.722615e-01 4.687511e+00 < Energy of MO: 11 unocc 1.780244e-01 4.844330e+00 < Energy of MO: 12 unocc 2.129567e-01 5.794894e+00 < Energy of MO: 13 unocc 2.198782e-01 5.983239e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.255203e+01 -3.415609e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.207380e+01 6.006635e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -1.995847e-02 -3.192655e-02 -1.222776e-02 3.958742e-02 -5.072938e-02 -8.114922e-02 -3.107987e-02 1.006212e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 7.728444e-03 -2.059097e-02 1.916641e-03 2.207692e-02 1.964375e-02 -5.233704e-02 4.871616e-03 5.611395e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -2.768691e-02 -1.133558e-02 -1.414440e-02 3.309267e-02 -7.037313e-02 -2.881219e-02 -3.595149e-02 8.411319e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 1.051891e-02 < Mulliken charge(SCF): 0 1 C 4.000000e+00 1.158409e-02 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.415141e-04 < Mulliken charge(SCF): 0 3 H 1.000000e+00 -7.292748e-03 < Mulliken charge(SCF): 0 4 H 1.000000e+00 -5.764821e-03 < Mulliken charge(SCF): 0 5 H 1.000000e+00 -5.526590e-03 < Mulliken charge(SCF): 0 6 H 1.000000e+00 -5.926177e-03 < Mulliken charge(SCF): 0 7 H 1.000000e+00 1.465817e-03 < < | [a.u.] | [Kcal/mol] | < Heats of formation: -2.736798e-02 -1.717367e+01 < < ********** DONE: MNDO-SCF ********** < < < ********** START: MNDO-CIS ********** < ----------- START: Calculation of the CIS matrix ----------- < ----------- DONE: Calculation of the CIS matrix ----------- < < ====== START: Direct-CIS ===== < < ====== DONE: Direct-CIS ===== < < < | i-th | e[a.u.] | e[eV] | dominant eigenvector coefficients (occ. -> vir.) | < Excitation energies: 1 3.011267e-01 8.194141e+00 6.653826e-01 (6 -> 7) < Excitation energies: 2 3.326270e-01 9.051315e+00 5.822900e-01 (5 -> 7) < Excitation energies: 3 3.369532e-01 9.169038e+00 3.906342e-01 (6 -> 10) < Excitation energies: 4 3.393677e-01 9.234738e+00 4.965736e-01 (6 -> 8) < Excitation energies: 5 3.395975e-01 9.240993e+00 3.882422e-01 (6 -> 9) < Excitation energies: 6 3.412425e-01 9.285754e+00 -5.484816e-01 (6 -> 10) < Excitation energies: 7 3.418933e-01 9.303464e+00 5.579557e-01 (5 -> 9) < Excitation energies: 8 3.423549e-01 9.316026e+00 5.991176e-01 (5 -> 7) < Excitation energies: 9 3.479466e-01 9.468185e+00 5.711426e-01 (4 -> 9) < Excitation energies: 10 3.516116e-01 9.567916e+00 -6.599955e-01 (5 -> 11) < Excitation energies: 11 3.553193e-01 9.668806e+00 7.318305e-01 (4 -> 7) < Excitation energies: 12 3.586735e-01 9.760082e+00 -4.618421e-01 (5 -> 9) < Excitation energies: 13 3.591264e-01 9.772405e+00 5.257466e-01 (6 -> 11) < Excitation energies: 14 3.736993e-01 1.016896e+01 8.979543e-01 (4 -> 10) < Excitation energies: 15 3.740045e-01 1.017726e+01 7.641536e-01 (4 -> 11) < Excitation energies: 16 3.934360e-01 1.070602e+01 6.728356e-01 (6 -> 12) < Excitation energies: 17 3.947604e-01 1.074206e+01 6.318132e-01 (5 -> 12) < Excitation energies: 18 4.020398e-01 1.094015e+01 8.509302e-01 (6 -> 13) < Excitation energies: 19 4.068884e-01 1.107209e+01 8.008212e-01 (5 -> 13) < Excitation energies: 20 4.129235e-01 1.123631e+01 -7.989012e-01 (4 -> 13) < Excitation energies: 21 4.332781e-01 1.179019e+01 8.812789e-01 (4 -> 12) < Excitation energies: 22 4.490127e-01 1.221835e+01 6.679468e-01 (3 -> 9) < Excitation energies: 23 4.536810e-01 1.234539e+01 6.165123e-01 (2 -> 9) < Excitation energies: 24 4.593846e-01 1.250059e+01 8.477829e-01 (3 -> 7) < Excitation energies: 25 4.626100e-01 1.258836e+01 7.263365e-01 (3 -> 8) < Excitation energies: 26 4.651862e-01 1.265846e+01 7.653383e-01 (2 -> 7) < Excitation energies: 27 4.721316e-01 1.284746e+01 8.039394e-01 (2 -> 8) < Excitation energies: 28 4.817796e-01 1.311000e+01 9.093485e-01 (3 -> 10) < Excitation energies: 29 4.852509e-01 1.320445e+01 7.022122e-01 (3 -> 11) < Excitation energies: 30 4.908436e-01 1.335664e+01 7.016672e-01 (2 -> 10) < Excitation energies: 31 4.943882e-01 1.345310e+01 9.212115e-01 (2 -> 11) < Excitation energies: 32 5.278149e-01 1.436269e+01 8.144999e-01 (3 -> 13) < Excitation energies: 33 5.344688e-01 1.454375e+01 7.119911e-01 (2 -> 13) < Excitation energies: 34 5.358615e-01 1.458165e+01 8.298374e-01 (3 -> 12) < Excitation energies: 35 5.418551e-01 1.474475e+01 8.993310e-01 (2 -> 12) < Excitation energies: 36 7.737954e-01 2.105621e+01 9.867442e-01 (1 -> 7) < Excitation energies: 37 7.773760e-01 2.115365e+01 9.811282e-01 (1 -> 8) < Excitation energies: 38 7.959520e-01 2.165913e+01 9.737620e-01 (1 -> 9) < Excitation energies: 39 8.069113e-01 2.195735e+01 9.853436e-01 (1 -> 10) < Excitation energies: 40 8.111176e-01 2.207181e+01 9.827356e-01 (1 -> 11) < Excitation energies: 41 8.524795e-01 2.319733e+01 9.441049e-01 (1 -> 13) < Excitation energies: 42 8.579763e-01 2.334691e+01 9.494105e-01 (1 -> 12) < Excitation energies: 43 1.156902e+00 3.148117e+01 8.521422e-01 (0 -> 9) < Excitation energies: 44 1.182231e+00 3.217039e+01 9.879524e-01 (0 -> 7) < Excitation energies: 45 1.187374e+00 3.231035e+01 9.450683e-01 (0 -> 8) < Excitation energies: 46 1.209078e+00 3.290095e+01 9.933182e-01 (0 -> 10) < Excitation energies: 47 1.214460e+00 3.304739e+01 9.923907e-01 (0 -> 11) < Excitation energies: 48 1.251950e+00 3.406758e+01 8.966761e-01 (0 -> 13) < Excitation energies: 49 1.264508e+00 3.440929e+01 9.869124e-01 (0 -> 12) < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total dipole moment: 0 -1.995847e-02 -3.192655e-02 -1.222776e-02 3.958742e-02 -5.072938e-02 -8.114922e-02 -3.107987e-02 1.006212e-01 < Total dipole moment: 1 -6.026322e-03 -2.770573e-02 -7.716075e-03 2.938472e-02 -1.531739e-02 -7.042096e-02 -1.961231e-02 7.468853e-02 < Total dipole moment: 2 3.322221e-03 -2.399805e-02 -5.333043e-03 2.480695e-02 8.444245e-03 -6.099696e-02 -1.355525e-02 6.305299e-02 < Total dipole moment: 3 3.653621e-02 -1.860629e-02 2.103777e-03 4.105502e-02 9.286581e-02 -4.729249e-02 5.347268e-03 1.043515e-01 < Total dipole moment: 4 3.620669e-02 -2.106372e-02 2.930467e-04 4.188902e-02 9.202823e-02 -5.353864e-02 7.448506e-04 1.064713e-01 < Total dipole moment: 5 1.512764e-02 -2.217395e-02 -2.333096e-03 2.694388e-02 3.845063e-02 -5.636056e-02 -5.930140e-03 6.848453e-02 < Total dipole moment: 6 2.676559e-02 -1.917314e-02 -1.517795e-03 3.295922e-02 6.803136e-02 -4.873328e-02 -3.857852e-03 8.377399e-02 < Total dipole moment: 7 -8.192142e-03 -2.960778e-02 -7.725987e-03 3.167684e-02 -2.082235e-02 -7.525548e-02 -1.963751e-02 8.051452e-02 < Total dipole moment: 8 -3.691392e-02 -2.817138e-02 -1.265158e-02 4.812823e-02 -9.382585e-02 -7.160453e-02 -3.215711e-02 1.223298e-01 < Total dipole moment: 9 3.409517e-03 -3.392240e-02 -1.432582e-02 3.698085e-02 8.666130e-03 -8.622215e-02 -3.641261e-02 9.399596e-02 < Total dipole moment: 10 -4.597381e-02 -3.424075e-02 -8.768531e-03 5.799058e-02 -1.168538e-01 -8.703133e-02 -2.228739e-02 1.473974e-01 < Total dipole moment: 11 -1.802043e-02 -3.009482e-02 -1.318016e-02 3.747200e-02 -4.580338e-02 -7.649341e-02 -3.350063e-02 9.524434e-02 < Total dipole moment: 12 -4.887768e-03 -2.922452e-02 -7.294540e-03 3.051513e-02 -1.242347e-02 -7.428134e-02 -1.854087e-02 7.756174e-02 < Total dipole moment: 13 1.165314e-02 -2.674171e-02 -3.667489e-03 2.940009e-02 2.961933e-02 -6.797066e-02 -9.321828e-03 7.472758e-02 < Total dipole moment: 14 2.085400e-02 -2.663268e-02 -2.047896e-02 3.954209e-02 5.300558e-02 -6.769354e-02 -5.205234e-02 1.005060e-01 < Total dipole moment: 15 -1.991653e-02 -4.418243e-02 -8.452374e-03 4.919550e-02 -5.062278e-02 -1.123005e-01 -2.148380e-02 1.250425e-01 < Total dipole moment: 16 -1.910499e-02 -1.611953e-02 8.075904e-03 2.626900e-02 -4.856005e-02 -4.097177e-02 2.052691e-02 6.676914e-02 < Total dipole moment: 17 -4.645460e-02 -1.652726e-02 -6.985405e-03 4.979936e-02 -1.180758e-01 -4.200812e-02 -1.775513e-02 1.265774e-01 < Total dipole moment: 18 1.238301e-01 1.016073e-03 1.504038e-02 1.247443e-01 3.147449e-01 2.582601e-03 3.822883e-02 3.170685e-01 < Total dipole moment: 19 3.100935e-02 -1.469296e-02 -3.429399e-03 3.448512e-02 7.881793e-02 -3.734579e-02 -8.716665e-03 8.765246e-02 < Total dipole moment: 20 3.630239e-02 -2.367175e-02 -1.139943e-02 4.481252e-02 9.227148e-02 -6.016760e-02 -2.897446e-02 1.139021e-01 < Total dipole moment: 21 -9.723791e-02 -1.525704e-02 -9.059092e-03 9.884359e-02 -2.471542e-01 -3.877953e-02 -2.302592e-02 2.512354e-01 < Total dipole moment: 22 -7.082318e-02 -4.929485e-02 -6.069525e-03 8.650286e-02 -1.800146e-01 -1.252950e-01 -1.542720e-02 2.198684e-01 < Total dipole moment: 23 -6.235185e-03 -2.331833e-02 -2.129606e-02 3.218919e-02 -1.584826e-02 -5.926930e-02 -5.412919e-02 8.181679e-02 < Total dipole moment: 24 -1.330821e-01 -5.969129e-02 -2.496002e-02 1.479760e-01 -3.382609e-01 -1.517202e-01 -6.344205e-02 3.761175e-01 < Total dipole moment: 25 -7.651195e-02 -5.863066e-02 -1.705466e-02 9.789022e-02 -1.944740e-01 -1.490243e-01 -4.334862e-02 2.488122e-01 < Total dipole moment: 26 -7.299839e-02 -4.005414e-02 -3.275613e-02 8.947661e-02 -1.855434e-01 -1.018075e-01 -8.325779e-02 2.274269e-01 < Total dipole moment: 27 -1.279659e-02 -3.250343e-02 -2.585636e-02 4.346007e-02 -3.252571e-02 -8.261551e-02 -6.572034e-02 1.104645e-01 < Total dipole moment: 28 -5.917547e-02 -5.124542e-02 -1.780036e-02 8.027877e-02 -1.504091e-01 -1.302529e-01 -4.524402e-02 2.040483e-01 < Total dipole moment: 29 -5.032181e-02 -5.031005e-02 -1.868151e-02 7.356891e-02 -1.279053e-01 -1.278754e-01 -4.748368e-02 1.869936e-01 < Total dipole moment: 30 -3.031366e-02 -4.281142e-02 -1.994426e-02 5.612049e-02 -7.704965e-02 -1.088158e-01 -5.069325e-02 1.426441e-01 < Total dipole moment: 31 -2.404674e-02 -4.167180e-02 -2.078058e-02 5.240817e-02 -6.112073e-02 -1.059192e-01 -5.281897e-02 1.332083e-01 < Total dipole moment: 32 -3.993297e-02 -4.285911e-02 -3.203376e-03 5.866692e-02 -1.014995e-01 -1.089370e-01 -8.142171e-03 1.491165e-01 < Total dipole moment: 33 -1.460512e-02 -1.513680e-02 -1.602829e-02 2.644500e-02 -3.712251e-02 -3.847391e-02 -4.073986e-02 6.721651e-02 < Total dipole moment: 34 -1.316545e-01 -3.482224e-02 -7.636538e-03 1.363958e-01 -3.346324e-01 -8.850932e-02 -1.941015e-02 3.466836e-01 < Total dipole moment: 35 -7.925353e-02 -4.845465e-03 -1.982648e-02 8.183942e-02 -2.014424e-01 -1.231594e-02 -5.039390e-02 2.080151e-01 < Total dipole moment: 36 -7.244637e-02 -5.805915e-02 -3.669878e-02 9.983057e-02 -1.841403e-01 -1.475717e-01 -9.327902e-02 2.537440e-01 < Total dipole moment: 37 1.048624e-02 -5.819467e-02 -2.177050e-02 6.301218e-02 2.665336e-02 -1.479161e-01 -5.533509e-02 1.601610e-01 < Total dipole moment: 38 1.996066e-02 -4.728268e-02 -1.511507e-02 5.350276e-02 5.073494e-02 -1.201806e-01 -3.841868e-02 1.359905e-01 < Total dipole moment: 39 5.902616e-02 -3.515478e-02 -2.310073e-02 7.248165e-02 1.500296e-01 -8.935454e-02 -5.871622e-02 1.842300e-01 < Total dipole moment: 40 -5.569865e-03 -6.523708e-02 -1.138547e-02 6.645697e-02 -1.415719e-02 -1.658161e-01 -2.893900e-02 1.689168e-01 < Total dipole moment: 41 7.824153e-02 -3.127040e-02 -1.166124e-02 8.506209e-02 1.988702e-01 -7.948144e-02 -2.963993e-02 2.162063e-01 < Total dipole moment: 42 -7.260845e-02 -2.727878e-02 -1.239708e-02 7.854811e-02 -1.845523e-01 -6.933575e-02 -3.151024e-02 1.996494e-01 < Total dipole moment: 43 -2.653771e-02 -5.921205e-02 -2.229692e-02 6.861101e-02 -6.745214e-02 -1.505021e-01 -5.667314e-02 1.743918e-01 < Total dipole moment: 44 -1.288704e-01 -7.185995e-02 -4.392073e-02 1.539496e-01 -3.275560e-01 -1.826498e-01 -1.116354e-01 3.913009e-01 < Total dipole moment: 45 -4.426402e-02 -7.094501e-02 -2.840219e-02 8.831298e-02 -1.125080e-01 -1.803243e-01 -7.219119e-02 2.244693e-01 < Total dipole moment: 46 4.572724e-03 -4.854419e-02 -3.024851e-02 5.737962e-02 1.162271e-02 -1.233871e-01 -7.688407e-02 1.458445e-01 < Total dipole moment: 47 -6.142957e-02 -7.920072e-02 -1.832626e-02 1.018931e-01 -1.561384e-01 -2.013082e-01 -4.658073e-02 2.589864e-01 < Total dipole moment: 48 2.163605e-02 -4.750911e-02 -1.927178e-02 5.564742e-02 5.499336e-02 -1.207561e-01 -4.898398e-02 1.414417e-01 < Total dipole moment: 49 -1.404085e-01 -4.015166e-02 -1.945947e-02 1.473274e-01 -3.568828e-01 -1.020554e-01 -4.946104e-02 3.744690e-01 < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic dipole moment: 0 7.728444e-03 -2.059097e-02 1.916641e-03 2.207692e-02 1.964375e-02 -5.233704e-02 4.871616e-03 5.611395e-02 < Electronic dipole moment: 1 2.166059e-02 -1.637015e-02 6.428326e-03 2.790137e-02 5.505574e-02 -4.160878e-02 1.633918e-02 7.091822e-02 < Electronic dipole moment: 2 3.100913e-02 -1.266246e-02 8.811358e-03 3.463444e-02 7.881737e-02 -3.218478e-02 2.239624e-02 8.803198e-02 < Electronic dipole moment: 3 6.422313e-02 -7.270710e-03 1.624818e-02 6.664440e-02 1.632389e-01 -1.848030e-02 4.129876e-02 1.693932e-01 < Electronic dipole moment: 4 6.389360e-02 -9.728132e-03 1.443745e-02 6.622287e-02 1.624014e-01 -2.472645e-02 3.669634e-02 1.683218e-01 < Electronic dipole moment: 5 4.281455e-02 -1.083836e-02 1.181130e-02 4.571720e-02 1.088238e-01 -2.754838e-02 3.002135e-02 1.162016e-01 < Electronic dipole moment: 6 5.445250e-02 -7.837560e-03 1.262661e-02 5.644407e-02 1.384045e-01 -1.992109e-02 3.209364e-02 1.434666e-01 < Electronic dipole moment: 7 1.949477e-02 -1.827219e-02 6.418414e-03 2.747936e-02 4.955077e-02 -4.644329e-02 1.631398e-02 6.984558e-02 < Electronic dipole moment: 8 -9.227008e-03 -1.683580e-02 1.492825e-03 1.925644e-02 -2.345272e-02 -4.279234e-02 3.794383e-03 4.894499e-02 < Electronic dipole moment: 9 3.109643e-02 -2.258681e-02 -1.814193e-04 3.843416e-02 7.903926e-02 -5.740997e-02 -4.611221e-04 9.768992e-02 < Electronic dipole moment: 10 -1.828690e-02 -2.290517e-02 5.375870e-03 2.979861e-02 -4.648067e-02 -5.821914e-02 1.366410e-02 7.574054e-02 < Electronic dipole moment: 11 9.666482e-03 -1.875923e-02 9.642425e-04 2.112533e-02 2.456975e-02 -4.768123e-02 2.450860e-03 5.369524e-02 < Electronic dipole moment: 12 2.279914e-02 -1.788894e-02 6.849861e-03 2.977811e-02 5.794966e-02 -4.546915e-02 1.741061e-02 7.568842e-02 < Electronic dipole moment: 13 3.934005e-02 -1.540612e-02 1.047691e-02 4.352877e-02 9.999246e-02 -3.915847e-02 2.662966e-02 1.106391e-01 < Electronic dipole moment: 14 4.854091e-02 -1.529710e-02 -6.334560e-03 5.128692e-02 1.233787e-01 -3.888136e-02 -1.610085e-02 1.303584e-01 < Electronic dipole moment: 15 7.770382e-03 -3.284684e-02 5.692027e-03 3.423000e-02 1.975035e-02 -8.348836e-02 1.446769e-02 8.700401e-02 < Electronic dipole moment: 16 8.581922e-03 -4.783947e-03 2.222031e-02 2.429563e-02 2.181307e-02 -1.215958e-02 5.647839e-02 6.175334e-02 < Electronic dipole moment: 17 -1.876769e-02 -5.191681e-03 7.158996e-03 2.074683e-02 -4.770272e-02 -1.319594e-02 1.819636e-02 5.273319e-02 < Electronic dipole moment: 18 1.515171e-01 1.235166e-02 2.918478e-02 1.547958e-01 3.851180e-01 3.139479e-02 7.418032e-02 3.934517e-01 < Electronic dipole moment: 19 5.869627e-02 -3.357377e-03 1.071500e-02 5.976065e-02 1.491911e-01 -8.533603e-03 2.723482e-02 1.518964e-01 < Electronic dipole moment: 20 6.398930e-02 -1.233617e-02 2.744975e-03 6.522535e-02 1.626446e-01 -3.135541e-02 6.977031e-03 1.657863e-01 < Electronic dipole moment: 21 -6.955100e-02 -3.921452e-03 5.085309e-03 6.984683e-02 -1.767810e-01 -9.967339e-03 1.292557e-02 1.775330e-01 < Electronic dipole moment: 22 -4.313627e-02 -3.795927e-02 8.074876e-03 5.802454e-02 -1.096415e-01 -9.648285e-02 2.052429e-02 1.474837e-01 < Electronic dipole moment: 23 2.145173e-02 -1.198275e-02 -7.151657e-03 2.559119e-02 5.452486e-02 -3.045712e-02 -1.817770e-02 6.504633e-02 < Electronic dipole moment: 24 -1.053952e-01 -4.835571e-02 -1.081562e-02 1.164620e-01 -2.678878e-01 -1.229080e-01 -2.749056e-02 2.960169e-01 < Electronic dipole moment: 25 -4.882504e-02 -4.729508e-02 -2.910255e-03 6.803807e-02 -1.241009e-01 -1.202121e-01 -7.397132e-03 1.729355e-01 < Electronic dipole moment: 26 -4.531148e-02 -2.871856e-02 -1.861173e-02 5.678276e-02 -1.151703e-01 -7.299531e-02 -4.730630e-02 1.443274e-01 < Electronic dipole moment: 27 1.489032e-02 -2.116785e-02 -1.171196e-02 2.840721e-02 3.784742e-02 -5.380332e-02 -2.976885e-02 7.220394e-02 < Electronic dipole moment: 28 -3.148855e-02 -3.990983e-02 -3.655963e-03 5.096754e-02 -8.003593e-02 -1.014407e-01 -9.292533e-03 1.295466e-01 < Electronic dipole moment: 29 -2.263490e-02 -3.897447e-02 -4.537111e-03 4.529827e-02 -5.753219e-02 -9.906324e-02 -1.153219e-02 1.151367e-01 < Electronic dipole moment: 30 -2.626746e-03 -3.147584e-02 -5.799855e-03 3.211334e-02 -6.676523e-03 -8.000362e-02 -1.474176e-02 8.162398e-02 < Electronic dipole moment: 31 3.640173e-03 -3.033621e-02 -6.636175e-03 3.126620e-02 9.252398e-03 -7.710698e-02 -1.686748e-02 7.947078e-02 < Electronic dipole moment: 32 -1.224606e-02 -3.152353e-02 1.094103e-02 3.554441e-02 -3.112638e-02 -8.012484e-02 2.780932e-02 9.034489e-02 < Electronic dipole moment: 33 1.308180e-02 -3.801214e-03 -1.883891e-03 1.375251e-02 3.325062e-02 -9.661723e-03 -4.788374e-03 3.495541e-02 < Electronic dipole moment: 34 -1.039676e-01 -2.348666e-02 6.507863e-03 1.067859e-01 -2.642593e-01 -5.969714e-02 1.654134e-02 2.714228e-01 < Electronic dipole moment: 35 -5.156662e-02 6.490119e-03 -5.682081e-03 5.228311e-02 -1.310693e-01 1.649624e-02 -1.444241e-02 1.328904e-01 < Electronic dipole moment: 36 -4.475946e-02 -4.672356e-02 -2.255438e-02 6.852153e-02 -1.137672e-01 -1.187595e-01 -5.732754e-02 1.741644e-01 < Electronic dipole moment: 37 3.817315e-02 -4.685908e-02 -7.626096e-03 6.091896e-02 9.702649e-02 -1.191039e-01 -1.938361e-02 1.548406e-01 < Electronic dipole moment: 38 4.764757e-02 -3.594710e-02 -9.706673e-04 5.969445e-02 1.211081e-01 -9.136843e-02 -2.467191e-03 1.517282e-01 < Electronic dipole moment: 39 8.671307e-02 -2.381919e-02 -8.956332e-03 9.036995e-02 2.204027e-01 -6.054236e-02 -2.276473e-02 2.296975e-01 < Electronic dipole moment: 40 2.211705e-02 -5.390149e-02 2.758926e-03 5.832792e-02 5.621594e-02 -1.370040e-01 7.012492e-03 1.482548e-01 < Electronic dipole moment: 41 1.059284e-01 -1.993482e-02 2.483158e-03 1.078165e-01 2.692433e-01 -5.066926e-02 6.311560e-03 2.740423e-01 < Electronic dipole moment: 42 -4.492154e-02 -1.594319e-02 1.747321e-03 4.769888e-02 -1.141792e-01 -4.052357e-02 4.441247e-03 1.212385e-01 < Electronic dipole moment: 43 1.149204e-03 -4.787647e-02 -8.152523e-03 4.857922e-02 2.920985e-03 -1.216899e-01 -2.072165e-02 1.234761e-01 < Electronic dipole moment: 44 -1.011835e-01 -6.052437e-02 -2.977633e-02 1.216057e-01 -2.571829e-01 -1.538376e-01 -7.568390e-02 3.090908e-01 < Electronic dipole moment: 45 -1.657711e-02 -5.960942e-02 -1.425779e-02 6.349306e-02 -4.213482e-02 -1.515121e-01 -3.623970e-02 1.613833e-01 < Electronic dipole moment: 46 3.225964e-02 -3.720861e-02 -1.610411e-02 5.181223e-02 8.199584e-02 -9.457487e-02 -4.093258e-02 1.316936e-01 < Electronic dipole moment: 47 -3.374265e-02 -6.786513e-02 -4.181863e-03 7.590607e-02 -8.576529e-02 -1.724960e-01 -1.062924e-02 1.929340e-01 < Electronic dipole moment: 48 4.932296e-02 -3.617353e-02 -5.127374e-03 6.138052e-02 1.253665e-01 -9.194396e-02 -1.303249e-02 1.560138e-01 < Electronic dipole moment: 49 -1.127216e-01 -2.881608e-02 -5.315066e-03 1.164679e-01 -2.865097e-01 -7.324318e-02 -1.350955e-02 2.960319e-01 < < | from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Transition dipole moment: 0 -> 1 -2.360387e-01 -2.256699e-01 -4.342440e-02 3.294342e-01 -5.999508e-01 -5.735959e-01 -1.103738e-01 8.373384e-01 < Transition dipole moment: 0 -> 2 -4.875575e-02 -3.176503e-02 -5.235533e-02 7.827656e-02 -1.239248e-01 -8.073866e-02 -1.330740e-01 1.989592e-01 < Transition dipole moment: 0 -> 3 2.744887e-01 2.689792e-01 7.443261e-01 8.376844e-01 6.976807e-01 6.836770e-01 1.891889e+00 2.129182e+00 < Transition dipole moment: 0 -> 4 3.996167e-01 5.793968e-01 -5.636635e-01 9.017266e-01 1.015725e+00 1.472680e+00 -1.432690e+00 2.291961e+00 < Transition dipole moment: 0 -> 5 4.877005e-01 4.122252e-01 1.006981e-01 6.464684e-01 1.239611e+00 1.047772e+00 2.559490e-01 1.643159e+00 < Transition dipole moment: 0 -> 6 3.355234e-01 3.723608e-01 -2.518488e-01 5.609423e-01 8.528156e-01 9.464469e-01 -6.401358e-01 1.425773e+00 < Transition dipole moment: 0 -> 7 6.632080e-02 -3.983251e-01 -6.828335e-01 7.932988e-01 1.685707e-01 -1.012442e+00 -1.735590e+00 2.016365e+00 < Transition dipole moment: 0 -> 8 -1.583529e-01 1.902825e-02 -1.090962e+00 1.102559e+00 -4.024930e-01 4.836501e-02 -2.772951e+00 2.802427e+00 < Transition dipole moment: 0 -> 9 1.401469e+00 -5.990980e-01 -9.663070e-02 1.527211e+00 3.562181e+00 -1.522755e+00 -2.456108e-01 3.881783e+00 < Transition dipole moment: 0 -> 10 5.665600e-02 -5.238240e-03 -9.074267e-02 1.071054e-01 1.440052e-01 -1.331428e-02 -2.306449e-01 2.722349e-01 < Transition dipole moment: 0 -> 11 -1.214588e-01 1.677669e-01 -5.925346e-01 6.276904e-01 -3.087174e-01 4.264210e-01 -1.506073e+00 1.595430e+00 < Transition dipole moment: 0 -> 12 1.794251e-01 1.052361e+00 -5.155568e-03 1.067559e+00 4.560532e-01 2.674835e+00 -1.310415e-02 2.713466e+00 < Transition dipole moment: 0 -> 13 -1.125155e-01 -7.193078e-01 3.494532e-02 7.288927e-01 -2.859860e-01 -1.828298e+00 8.882217e-02 1.852661e+00 < Transition dipole moment: 0 -> 14 5.853659e-03 -2.196325e-02 7.292479e-04 2.274162e-02 1.487852e-02 -5.582502e-02 1.853564e-03 5.780346e-02 < Transition dipole moment: 0 -> 15 -4.714417e-03 -2.031786e-02 1.904090e-02 2.824177e-02 -1.198286e-02 -5.164287e-02 4.839716e-02 7.178342e-02 < Transition dipole moment: 0 -> 16 -3.144012e-03 2.595708e-02 3.117561e-03 2.633200e-02 -7.991283e-03 6.597634e-02 7.924051e-03 6.692928e-02 < Transition dipole moment: 0 -> 17 5.716681e-03 -3.902989e-02 1.927063e-02 4.390183e-02 1.453036e-02 -9.920411e-02 4.898107e-02 1.115873e-01 < Transition dipole moment: 0 -> 18 1.217759e-02 4.431777e-02 5.355387e-01 5.375073e-01 3.095236e-02 1.126446e-01 1.361204e+00 1.366208e+00 < Transition dipole moment: 0 -> 19 1.834014e-01 3.809597e-01 -6.849096e-02 4.283193e-01 4.661599e-01 9.683032e-01 -1.740867e-01 1.088679e+00 < Transition dipole moment: 0 -> 20 -4.301625e-01 3.593323e-01 3.918252e-02 5.618672e-01 -1.093364e+00 9.133318e-01 9.959205e-02 1.428124e+00 < Transition dipole moment: 0 -> 21 1.154782e-02 -1.003148e-02 -3.862933e-03 1.577673e-02 2.935165e-02 -2.549748e-02 -9.818599e-03 4.010044e-02 < Transition dipole moment: 0 -> 22 -7.588915e-03 4.051621e-03 5.564166e-03 1.024535e-02 -1.928910e-02 1.029820e-02 1.414270e-02 2.604109e-02 < Transition dipole moment: 0 -> 23 -1.116728e-02 8.656840e-03 9.517955e-05 1.413004e-02 -2.838440e-02 2.200350e-02 2.419223e-04 3.591499e-02 < Transition dipole moment: 0 -> 24 -5.015880e-03 -3.864287e-04 8.021159e-03 9.468229e-03 -1.274910e-02 -9.822039e-04 2.038776e-02 2.406584e-02 < Transition dipole moment: 0 -> 25 -2.631043e-03 1.489079e-02 -1.733266e-02 2.300172e-02 -6.687445e-03 3.784863e-02 -4.405523e-02 5.846455e-02 < Transition dipole moment: 0 -> 26 -1.126921e-03 -1.840420e-03 1.095856e-02 1.116903e-02 -2.864348e-03 -4.677881e-03 2.785389e-02 2.838884e-02 < Transition dipole moment: 0 -> 27 5.968013e-03 8.010661e-03 -4.444642e-03 1.093356e-02 1.516918e-02 2.036107e-02 -1.129716e-02 2.779034e-02 < Transition dipole moment: 0 -> 28 2.808319e-01 -2.425276e-01 -3.630171e-02 3.728324e-01 7.138037e-01 -6.164438e-01 -9.226977e-02 9.476457e-01 < Transition dipole moment: 0 -> 29 1.950166e-02 -1.269593e-02 3.578731e-02 4.268762e-02 4.956829e-02 -3.226983e-02 9.096228e-02 1.085011e-01 < Transition dipole moment: 0 -> 30 -1.409800e-03 1.685658e-02 -4.273780e-01 4.277126e-01 -3.583354e-03 4.284517e-02 -1.086287e+00 1.087137e+00 < Transition dipole moment: 0 -> 31 -1.729818e-01 -2.439997e-01 -2.899172e-02 3.004980e-01 -4.396759e-01 -6.201854e-01 -7.368961e-02 7.637899e-01 < Transition dipole moment: 0 -> 32 -5.047656e-03 3.107946e-02 8.308221e-02 8.884855e-02 -1.282986e-02 7.899612e-02 2.111739e-01 2.258305e-01 < Transition dipole moment: 0 -> 33 -1.296065e-02 -4.580800e-02 2.501642e-01 2.546536e-01 -3.294268e-02 -1.164323e-01 6.358541e-01 6.472651e-01 < Transition dipole moment: 0 -> 34 1.006160e-02 2.497045e-02 4.982753e-01 4.990021e-01 2.557404e-02 6.346858e-02 1.266490e+00 1.268337e+00 < Transition dipole moment: 0 -> 35 3.174155e-02 5.963399e-01 -8.384091e-03 5.972430e-01 8.067899e-02 1.515745e+00 -2.131024e-02 1.518040e+00 < Transition dipole moment: 0 -> 36 3.822274e-03 -1.521681e-03 -3.664966e-03 5.509743e-03 9.715254e-03 -3.867728e-03 -9.315417e-03 1.400437e-02 < Transition dipole moment: 0 -> 37 6.757494e-03 1.209955e-03 -1.531207e-03 7.033656e-03 1.717584e-02 3.075401e-03 -3.891941e-03 1.787777e-02 < Transition dipole moment: 0 -> 38 -1.340737e-03 5.242873e-03 3.600175e-03 6.499735e-03 -3.407814e-03 1.332606e-02 9.150735e-03 1.652068e-02 < Transition dipole moment: 0 -> 39 -5.562954e-03 5.139471e-03 1.094995e-01 1.097611e-01 -1.413962e-02 1.306323e-02 2.783199e-01 2.789849e-01 < Transition dipole moment: 0 -> 40 1.723193e-02 -9.195695e-02 2.772733e-03 9.359865e-02 4.379920e-02 -2.337313e-01 7.047587e-03 2.379041e-01 < Transition dipole moment: 0 -> 41 -1.134068e-01 2.071375e-03 -4.754686e-04 1.134267e-01 -2.882515e-01 5.264911e-03 -1.208521e-03 2.883021e-01 < Transition dipole moment: 0 -> 42 6.425130e-01 -1.431233e-02 -2.199972e-03 6.426762e-01 1.633106e+00 -3.637832e-02 -5.591773e-03 1.633520e+00 < Transition dipole moment: 0 -> 43 4.552986e-01 7.378789e-03 4.591023e-03 4.553815e-01 1.157254e+00 1.875502e-02 1.166922e-02 1.157465e+00 < Transition dipole moment: 0 -> 44 -1.891843e-02 2.693964e-03 1.152171e-01 1.167910e-01 -4.808586e-02 6.847374e-03 2.928526e-01 2.968532e-01 < Transition dipole moment: 0 -> 45 -6.041973e-02 1.177252e-01 -5.404825e-03 1.324348e-01 -1.535717e-01 2.992278e-01 -1.373770e-02 3.366159e-01 < Transition dipole moment: 0 -> 46 4.070836e-03 3.936023e-04 -9.592921e-04 4.200817e-03 1.034703e-02 1.000437e-03 -2.438278e-03 1.067742e-02 < Transition dipole moment: 0 -> 47 -1.192601e-02 -2.635007e-04 1.776155e-04 1.193024e-02 -3.031289e-02 -6.697522e-04 4.514536e-04 3.032365e-02 < Transition dipole moment: 0 -> 48 7.676737e-01 -3.526627e-03 2.422755e-03 7.676856e-01 1.951232e+00 -8.963793e-03 6.158030e-03 1.951263e+00 < Transition dipole moment: 0 -> 49 7.232074e-03 6.059602e-03 2.367865e-03 9.727716e-03 1.838210e-02 1.540197e-02 6.018514e-03 2.472539e-02 < < < ********** DONE: MNDO-CIS ********** < < < < ========= Initial conditions < Energies: < | kind | [a.u.] | [eV] | < Core kinetic: 0.000000e+00 0.000000e+00 < Core repulsion: 2.207380e+01 6.006635e+02 < Electronic < (inc. core rep.): -1.225091e+01 -3.333668e+02 < Total: -1.225091e+01 -3.333668e+02 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 0.000000e+00 3.779452e-02 0.000000e+00 0.000000e+00 2.000000e-02 0.000000e+00 < Atom coordinates: 1 C 2.822873e+00 -2.834589e-02 3.779452e-03 1.493800e+00 -1.500000e-02 2.000000e-03 < Atom coordinates: 2 H -6.614042e-01 1.967394e+00 1.889726e-03 -3.500000e-01 1.041100e+00 1.000000e-03 < Atom coordinates: 3 H -6.956082e-01 -9.836025e-01 -1.738548e+00 -3.681000e-01 -5.205000e-01 -9.200000e-01 < Atom coordinates: 4 H -6.991987e-01 -9.841694e-01 1.703777e+00 -3.700000e-01 -5.208000e-01 9.016000e-01 < Atom coordinates: 5 H 3.499584e+00 9.826576e-01 -1.702076e+00 1.851900e+00 5.200000e-01 -9.007000e-01 < Atom coordinates: 6 H 3.458199e+00 9.902165e-01 1.719651e+00 1.830000e+00 5.240000e-01 9.100000e-01 < Atom coordinates: 7 H 3.514891e+00 -1.965504e+00 0.000000e+00 1.860000e+00 -1.040100e+00 0.000000e+00 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.409688e+00 4.008514e-03 9.965583e-04 7.459748e-01 2.121214e-03 5.273559e-04 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04 < < | i-th | atom type | px[a.u.] | py[a.u.] | pz[a.u.] | | px[u] | py[u] | pz[u] | [u] = [(g/Mol)*(angst/fs)] < Atom momenta: 0 C 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 < Atom momenta: 1 C 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 < Atom momenta: 2 H 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 < Atom momenta: 3 H 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 < Atom momenta: 4 H 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 < Atom momenta: 5 H 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 < Atom momenta: 6 H 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 < Atom momenta: 7 H 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 < < < ========== START: MD step 1 < ********** START: MNDO-SCF ********** < | RMS density | DIIS error | DIIS on/off | damping on/off | < < < < MNDO-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.315622e+00 -3.580020e+01 < Energy of MO: 1 occ -9.012383e-01 -2.452414e+01 < Energy of MO: 2 occ -5.665074e-01 -1.541557e+01 < Energy of MO: 3 occ -5.600958e-01 -1.524110e+01 < Energy of MO: 4 occ -4.863018e-01 -1.323305e+01 < Energy of MO: 5 occ -4.692370e-01 -1.276869e+01 < Energy of MO: 6 occ -4.631557e-01 -1.260321e+01 < Energy of MO: 7 unocc 1.376545e-01 3.745799e+00 < Energy of MO: 8 unocc 1.425327e-01 3.878544e+00 < Energy of MO: 9 unocc 1.581578e-01 4.303728e+00 < Energy of MO: 10 unocc 1.722592e-01 4.687449e+00 < Energy of MO: 11 unocc 1.780212e-01 4.844243e+00 < Energy of MO: 12 unocc 2.129520e-01 5.794766e+00 < Energy of MO: 13 unocc 2.198746e-01 5.983140e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.255204e+01 -3.415610e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.207368e+01 6.006601e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -1.994820e-02 -3.191752e-02 -1.222404e-02 3.957380e-02 -5.070327e-02 -8.112626e-02 -3.107043e-02 1.005866e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 7.735282e-03 -2.058884e-02 1.918315e-03 2.207748e-02 1.966113e-02 -5.233163e-02 4.875870e-03 5.611536e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -2.768348e-02 -1.132868e-02 -1.414236e-02 3.308656e-02 -7.036440e-02 -2.879464e-02 -3.594630e-02 8.409766e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 1.051354e-02 < Mulliken charge(SCF): 0 1 C 4.000000e+00 1.158692e-02 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.428334e-04 < Mulliken charge(SCF): 0 3 H 1.000000e+00 -7.290961e-03 < Mulliken charge(SCF): 0 4 H 1.000000e+00 -5.763111e-03 < Mulliken charge(SCF): 0 5 H 1.000000e+00 -5.527249e-03 < Mulliken charge(SCF): 0 6 H 1.000000e+00 -5.926880e-03 < Mulliken charge(SCF): 0 7 H 1.000000e+00 1.464900e-03 < < | [a.u.] | [Kcal/mol] | < Heats of formation: -2.736965e-02 -1.717471e+01 < < ********** DONE: MNDO-SCF ********** < < < ********** START: MNDO-CIS ********** < ----------- START: Calculation of the CIS matrix ----------- < ----------- DONE: Calculation of the CIS matrix ----------- < < ====== START: Direct-CIS ===== < < ====== DONE: Direct-CIS ===== < < < | i-th | e[a.u.] | e[eV] | dominant eigenvector coefficients (occ. -> vir.) | < Excitation energies: 1 3.011230e-01 8.194039e+00 6.653853e-01 (6 -> 7) < Excitation energies: 2 3.326245e-01 9.051245e+00 5.823244e-01 (5 -> 7) < Excitation energies: 3 3.369505e-01 9.168962e+00 3.905371e-01 (6 -> 10) < Excitation energies: 4 3.393641e-01 9.234642e+00 4.969418e-01 (6 -> 8) < Excitation energies: 5 3.395945e-01 9.240911e+00 3.877586e-01 (6 -> 9) < Excitation energies: 6 3.412394e-01 9.285671e+00 -5.486303e-01 (6 -> 10) < Excitation energies: 7 3.418903e-01 9.303382e+00 5.576156e-01 (5 -> 9) < Excitation energies: 8 3.423506e-01 9.315908e+00 5.986861e-01 (5 -> 7) < Excitation energies: 9 3.479467e-01 9.468188e+00 5.712863e-01 (4 -> 9) < Excitation energies: 10 3.516067e-01 9.567783e+00 -6.600878e-01 (5 -> 11) < Excitation energies: 11 3.553170e-01 9.668746e+00 7.318258e-01 (4 -> 7) < Excitation energies: 12 3.586699e-01 9.759982e+00 -4.613163e-01 (5 -> 9) < Excitation energies: 13 3.591220e-01 9.772285e+00 5.250614e-01 (6 -> 11) < Excitation energies: 14 3.736983e-01 1.016893e+01 8.978336e-01 (4 -> 10) < Excitation energies: 15 3.740035e-01 1.017724e+01 7.640992e-01 (4 -> 11) < Excitation energies: 16 3.934305e-01 1.070587e+01 6.728679e-01 (6 -> 12) < Excitation energies: 17 3.947555e-01 1.074193e+01 6.318565e-01 (5 -> 12) < Excitation energies: 18 4.020346e-01 1.094000e+01 8.509369e-01 (6 -> 13) < Excitation energies: 19 4.068842e-01 1.107197e+01 8.008482e-01 (5 -> 13) < Excitation energies: 20 4.129202e-01 1.123622e+01 -7.989061e-01 (4 -> 13) < Excitation energies: 21 4.332757e-01 1.179013e+01 8.813295e-01 (4 -> 12) < Excitation energies: 22 4.490104e-01 1.221829e+01 6.679630e-01 (3 -> 9) < Excitation energies: 23 4.536778e-01 1.234530e+01 6.165102e-01 (2 -> 9) < Excitation energies: 24 4.593793e-01 1.250045e+01 8.477583e-01 (3 -> 7) < Excitation energies: 25 4.626035e-01 1.258818e+01 7.263632e-01 (3 -> 8) < Excitation energies: 26 4.651796e-01 1.265828e+01 7.653443e-01 (2 -> 7) < Excitation energies: 27 4.721242e-01 1.284726e+01 8.039561e-01 (2 -> 8) < Excitation energies: 28 4.817749e-01 1.310987e+01 9.093457e-01 (3 -> 10) < Excitation energies: 29 4.852450e-01 1.320429e+01 7.022028e-01 (3 -> 11) < Excitation energies: 30 4.908378e-01 1.335648e+01 7.016568e-01 (2 -> 10) < Excitation energies: 31 4.943816e-01 1.345292e+01 9.212080e-01 (2 -> 11) < Excitation energies: 32 5.278079e-01 1.436250e+01 8.144825e-01 (3 -> 13) < Excitation energies: 33 5.344609e-01 1.454354e+01 7.121282e-01 (2 -> 13) < Excitation energies: 34 5.358543e-01 1.458145e+01 8.299916e-01 (3 -> 12) < Excitation energies: 35 5.418471e-01 1.474453e+01 8.993504e-01 (2 -> 12) < Excitation energies: 36 7.737856e-01 2.105595e+01 9.867446e-01 (1 -> 7) < Excitation energies: 37 7.773655e-01 2.115336e+01 9.811342e-01 (1 -> 8) < Excitation energies: 38 7.959458e-01 2.165896e+01 9.737636e-01 (1 -> 9) < Excitation energies: 39 8.069024e-01 2.195711e+01 9.853436e-01 (1 -> 10) < Excitation energies: 40 8.111082e-01 2.207156e+01 9.827367e-01 (1 -> 11) < Excitation energies: 41 8.524692e-01 2.319705e+01 9.441343e-01 (1 -> 13) < Excitation energies: 42 8.579657e-01 2.334662e+01 9.494434e-01 (1 -> 12) < Excitation energies: 43 1.156896e+00 3.148098e+01 8.521524e-01 (0 -> 9) < Excitation energies: 44 1.182221e+00 3.217012e+01 9.879547e-01 (0 -> 7) < Excitation energies: 45 1.187363e+00 3.231005e+01 9.450980e-01 (0 -> 8) < Excitation energies: 46 1.209069e+00 3.290070e+01 9.933185e-01 (0 -> 10) < Excitation energies: 47 1.214450e+00 3.304712e+01 9.923916e-01 (0 -> 11) < Excitation energies: 48 1.251939e+00 3.406726e+01 8.966647e-01 (0 -> 13) < Excitation energies: 49 1.264497e+00 3.440898e+01 9.869205e-01 (0 -> 12) < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total dipole moment: 0 -1.994820e-02 -3.191752e-02 -1.222404e-02 3.957380e-02 -5.070327e-02 -8.112626e-02 -3.107043e-02 1.005866e-01 < Total dipole moment: 1 -6.014792e-03 -2.769792e-02 -7.712493e-03 2.937405e-02 -1.528808e-02 -7.040110e-02 -1.960321e-02 7.466141e-02 < Total dipole moment: 2 3.332035e-03 -2.399243e-02 -5.329376e-03 2.480204e-02 8.469191e-03 -6.098268e-02 -1.354592e-02 6.304051e-02 < Total dipole moment: 3 3.653300e-02 -1.860208e-02 2.103840e-03 4.105026e-02 9.285764e-02 -4.728179e-02 5.347429e-03 1.043394e-01 < Total dipole moment: 4 3.631263e-02 -2.104578e-02 3.073966e-04 4.197174e-02 9.229752e-02 -5.349305e-02 7.813243e-04 1.066815e-01 < Total dipole moment: 5 1.502458e-02 -2.217796e-02 -2.344970e-03 2.689049e-02 3.818868e-02 -5.637076e-02 -5.960321e-03 6.834883e-02 < Total dipole moment: 6 2.676133e-02 -1.916543e-02 -1.517707e-03 3.295126e-02 6.802052e-02 -4.871368e-02 -3.857628e-03 8.375377e-02 < Total dipole moment: 7 -8.182651e-03 -2.959203e-02 -7.721039e-03 3.165847e-02 -2.079823e-02 -7.521546e-02 -1.962493e-02 8.046782e-02 < Total dipole moment: 8 -3.689449e-02 -2.817239e-02 -1.264534e-02 4.811228e-02 -9.377646e-02 -7.160709e-02 -3.214124e-02 1.222892e-01 < Total dipole moment: 9 3.421552e-03 -3.391421e-02 -1.432279e-02 3.697327e-02 8.696720e-03 -8.620133e-02 -3.640490e-02 9.397670e-02 < Total dipole moment: 10 -4.595684e-02 -3.423237e-02 -8.763381e-03 5.797140e-02 -1.168107e-01 -8.701003e-02 -2.227430e-02 1.473486e-01 < Total dipole moment: 11 -1.800192e-02 -3.008789e-02 -1.317583e-02 3.745601e-02 -4.575634e-02 -7.647579e-02 -3.348962e-02 9.520370e-02 < Total dipole moment: 12 -4.797883e-03 -2.920572e-02 -7.270611e-03 3.047713e-02 -1.219501e-02 -7.423354e-02 -1.848005e-02 7.746515e-02 < Total dipole moment: 13 1.157064e-02 -2.674560e-02 -3.686947e-03 2.937347e-02 2.940964e-02 -6.798055e-02 -9.371286e-03 7.465992e-02 < Total dipole moment: 14 2.084869e-02 -2.663528e-02 -2.047100e-02 3.953692e-02 5.299209e-02 -6.770015e-02 -5.203211e-02 1.004928e-01 < Total dipole moment: 15 -1.989228e-02 -4.416879e-02 -8.454662e-03 4.917383e-02 -5.056114e-02 -1.122659e-01 -2.148961e-02 1.249874e-01 < Total dipole moment: 16 -1.907414e-02 -1.611451e-02 8.076504e-03 2.624367e-02 -4.848165e-02 -4.095901e-02 2.052843e-02 6.670477e-02 < Total dipole moment: 17 -4.643322e-02 -1.652376e-02 -6.982384e-03 4.977783e-02 -1.180215e-01 -4.199921e-02 -1.774745e-02 1.265226e-01 < Total dipole moment: 18 1.237880e-01 1.018548e-03 1.503762e-02 1.247022e-01 3.146378e-01 2.588892e-03 3.822182e-02 3.169615e-01 < Total dipole moment: 19 3.098241e-02 -1.468698e-02 -3.425060e-03 3.445792e-02 7.874945e-02 -3.733058e-02 -8.705636e-03 8.758332e-02 < Total dipole moment: 20 3.628406e-02 -2.366777e-02 -1.139624e-02 4.479476e-02 9.222490e-02 -6.015749e-02 -2.896636e-02 1.138569e-01 < Total dipole moment: 21 -9.717951e-02 -1.526115e-02 -9.057933e-03 9.878667e-02 -2.470057e-01 -3.878999e-02 -2.302297e-02 2.510907e-01 < Total dipole moment: 22 -7.080836e-02 -4.928399e-02 -6.067381e-03 8.648439e-02 -1.799769e-01 -1.252674e-01 -1.542175e-02 2.198214e-01 < Total dipole moment: 23 -6.238136e-03 -2.331068e-02 -2.129151e-02 3.218121e-02 -1.585576e-02 -5.924985e-02 -5.411762e-02 8.179650e-02 < Total dipole moment: 24 -1.330368e-01 -5.967516e-02 -2.495197e-02 1.479274e-01 -3.381459e-01 -1.516792e-01 -6.342161e-02 3.759940e-01 < Total dipole moment: 25 -7.648402e-02 -5.861640e-02 -1.704952e-02 9.785895e-02 -1.944030e-01 -1.489881e-01 -4.333556e-02 2.487327e-01 < Total dipole moment: 26 -7.297337e-02 -4.004182e-02 -3.274831e-02 8.944781e-02 -1.854798e-01 -1.017762e-01 -8.323791e-02 2.273537e-01 < Total dipole moment: 27 -1.278438e-02 -3.249133e-02 -2.585171e-02 4.344465e-02 -3.249466e-02 -8.258475e-02 -6.570850e-02 1.104253e-01 < Total dipole moment: 28 -5.916050e-02 -5.123438e-02 -1.779553e-02 8.025963e-02 -1.503710e-01 -1.302248e-01 -4.523174e-02 2.039997e-01 < Total dipole moment: 29 -5.030642e-02 -5.029541e-02 -1.867762e-02 7.354738e-02 -1.278662e-01 -1.278382e-01 -4.747379e-02 1.869388e-01 < Total dipole moment: 30 -3.030968e-02 -4.280080e-02 -1.993952e-02 5.610855e-02 -7.703953e-02 -1.087888e-01 -5.068122e-02 1.426137e-01 < Total dipole moment: 31 -2.404108e-02 -4.165747e-02 -2.077648e-02 5.239256e-02 -6.110634e-02 -1.058828e-01 -5.280856e-02 1.331686e-01 < Total dipole moment: 32 -3.994069e-02 -4.284826e-02 -3.200753e-03 5.866410e-02 -1.015191e-01 -1.089094e-01 -8.135505e-03 1.491093e-01 < Total dipole moment: 33 -1.454517e-02 -1.512136e-02 -1.602856e-02 2.640327e-02 -3.697015e-02 -3.843467e-02 -4.074056e-02 6.711042e-02 < Total dipole moment: 34 -1.316594e-01 -3.482668e-02 -7.629556e-03 1.364013e-01 -3.346450e-01 -8.852060e-02 -1.939240e-02 3.466976e-01 < Total dipole moment: 35 -7.921726e-02 -4.844531e-03 -1.982286e-02 8.180336e-02 -2.013502e-01 -1.231357e-02 -5.038468e-02 2.079234e-01 < Total dipole moment: 36 -7.241707e-02 -5.803955e-02 -3.668687e-02 9.979352e-02 -1.840659e-01 -1.475219e-01 -9.324875e-02 2.536499e-01 < Total dipole moment: 37 1.050028e-02 -5.817448e-02 -2.176470e-02 6.299387e-02 2.668904e-02 -1.478648e-01 -5.532035e-02 1.601145e-01 < Total dipole moment: 38 1.996086e-02 -4.726286e-02 -1.510924e-02 5.348367e-02 5.073546e-02 -1.201302e-01 -3.840387e-02 1.359420e-01 < Total dipole moment: 39 5.901531e-02 -3.514158e-02 -2.309451e-02 7.246443e-02 1.500020e-01 -8.932101e-02 -5.870040e-02 1.841863e-01 < Total dipole moment: 40 -5.564352e-03 -6.521459e-02 -1.138066e-02 6.643361e-02 -1.414318e-02 -1.657590e-01 -2.892677e-02 1.688574e-01 < Total dipole moment: 41 7.821218e-02 -3.125513e-02 -1.165580e-02 8.502874e-02 1.987956e-01 -7.944264e-02 -2.962609e-02 2.161215e-01 < Total dipole moment: 42 -7.256942e-02 -2.727071e-02 -1.239272e-02 7.850855e-02 -1.844531e-01 -6.931523e-02 -3.149916e-02 1.995489e-01 < Total dipole moment: 43 -2.652771e-02 -5.919170e-02 -2.229024e-02 6.858740e-02 -6.742672e-02 -1.504503e-01 -5.665615e-02 1.743318e-01 < Total dipole moment: 44 -1.288285e-01 -7.184005e-02 -4.390838e-02 1.539016e-01 -3.274494e-01 -1.825992e-01 -1.116040e-01 3.911790e-01 < Total dipole moment: 45 -4.423849e-02 -7.092502e-02 -2.839624e-02 8.828221e-02 -1.124430e-01 -1.802735e-01 -7.217605e-02 2.243910e-01 < Total dipole moment: 46 4.574442e-03 -4.853078e-02 -3.024182e-02 5.736488e-02 1.162708e-02 -1.233530e-01 -7.686707e-02 1.458070e-01 < Total dipole moment: 47 -6.141145e-02 -7.917780e-02 -1.832100e-02 1.018634e-01 -1.560924e-01 -2.012499e-01 -4.656735e-02 2.589109e-01 < Total dipole moment: 48 2.160974e-02 -4.749280e-02 -1.926589e-02 5.562124e-02 5.492649e-02 -1.207147e-01 -4.896902e-02 1.413751e-01 < Total dipole moment: 49 -1.403409e-01 -4.014432e-02 -1.945470e-02 1.472604e-01 -3.567111e-01 -1.020367e-01 -4.944893e-02 3.742986e-01 < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic dipole moment: 0 7.735282e-03 -2.058884e-02 1.918315e-03 2.207748e-02 1.966113e-02 -5.233163e-02 4.875870e-03 5.611536e-02 < Electronic dipole moment: 1 2.166869e-02 -1.636924e-02 6.429865e-03 2.790748e-02 5.507633e-02 -4.160647e-02 1.634309e-02 7.093375e-02 < Electronic dipole moment: 2 3.101552e-02 -1.266375e-02 8.812982e-03 3.464104e-02 7.883360e-02 -3.218804e-02 2.240037e-02 8.804875e-02 < Electronic dipole moment: 3 6.421648e-02 -7.273406e-03 1.624620e-02 6.663781e-02 1.632220e-01 -1.848716e-02 4.129373e-02 1.693764e-01 < Electronic dipole moment: 4 6.399611e-02 -9.717101e-03 1.444975e-02 6.632285e-02 1.626619e-01 -2.469841e-02 3.672762e-02 1.685759e-01 < Electronic dipole moment: 5 4.270806e-02 -1.084928e-02 1.179739e-02 4.561648e-02 1.085531e-01 -2.757612e-02 2.998598e-02 1.159456e-01 < Electronic dipole moment: 6 5.444481e-02 -7.836752e-03 1.262465e-02 5.643610e-02 1.383849e-01 -1.991904e-02 3.208867e-02 1.434463e-01 < Electronic dipole moment: 7 1.950083e-02 -1.826335e-02 6.421319e-03 2.747846e-02 4.956618e-02 -4.642082e-02 1.632137e-02 6.984329e-02 < Electronic dipole moment: 8 -9.211009e-03 -1.684371e-02 1.497023e-03 1.925602e-02 -2.341205e-02 -4.281246e-02 3.805053e-03 4.894394e-02 < Electronic dipole moment: 9 3.110503e-02 -2.258553e-02 -1.804295e-04 3.844037e-02 7.906112e-02 -5.740670e-02 -4.586062e-04 9.770568e-02 < Electronic dipole moment: 10 -1.827336e-02 -2.290369e-02 5.378977e-03 2.978973e-02 -4.644625e-02 -5.821540e-02 1.367200e-02 7.571797e-02 < Electronic dipole moment: 11 9.681557e-03 -1.875921e-02 9.665320e-04 2.113231e-02 2.460807e-02 -4.768116e-02 2.456680e-03 5.371299e-02 < Electronic dipole moment: 12 2.288560e-02 -1.787704e-02 6.871747e-03 2.984225e-02 5.816940e-02 -4.543891e-02 1.746624e-02 7.585145e-02 < Electronic dipole moment: 13 3.925412e-02 -1.541692e-02 1.045541e-02 4.344978e-02 9.977405e-02 -3.918592e-02 2.657501e-02 1.104383e-01 < Electronic dipole moment: 14 4.853217e-02 -1.530661e-02 -6.328644e-03 5.128075e-02 1.233565e-01 -3.890552e-02 -1.608581e-02 1.303427e-01 < Electronic dipole moment: 15 7.791202e-03 -3.284011e-02 5.687697e-03 3.422756e-02 1.980326e-02 -8.347125e-02 1.445669e-02 8.699779e-02 < Electronic dipole moment: 16 8.609337e-03 -4.785832e-03 2.221886e-02 2.430438e-02 2.188276e-02 -1.216437e-02 5.647473e-02 6.177558e-02 < Electronic dipole moment: 17 -1.874974e-02 -5.195078e-03 7.159975e-03 2.073178e-02 -4.765710e-02 -1.320457e-02 1.819884e-02 5.269495e-02 < Electronic dipole moment: 18 1.514715e-01 1.234723e-02 2.917998e-02 1.547499e-01 3.850022e-01 3.138353e-02 7.416812e-02 3.933352e-01 < Electronic dipole moment: 19 5.866589e-02 -3.358299e-03 1.071730e-02 5.973128e-02 1.491139e-01 -8.535947e-03 2.724066e-02 1.518218e-01 < Electronic dipole moment: 20 6.396754e-02 -1.233909e-02 2.746120e-03 6.520461e-02 1.625893e-01 -3.136285e-02 6.979941e-03 1.657336e-01 < Electronic dipole moment: 21 -6.949603e-02 -3.932473e-03 5.084425e-03 6.979265e-02 -1.766413e-01 -9.995350e-03 1.292332e-02 1.773952e-01 < Electronic dipole moment: 22 -4.312488e-02 -3.795531e-02 8.074977e-03 5.801350e-02 -1.096125e-01 -9.647280e-02 2.052455e-02 1.474556e-01 < Electronic dipole moment: 23 2.144535e-02 -1.198200e-02 -7.149149e-03 2.558479e-02 5.450864e-02 -3.045522e-02 -1.817133e-02 6.503007e-02 < Electronic dipole moment: 24 -1.053533e-01 -4.834648e-02 -1.080962e-02 1.164197e-01 -2.677815e-01 -1.228845e-01 -2.747531e-02 2.959095e-01 < Electronic dipole moment: 25 -4.880054e-02 -4.728772e-02 -2.907161e-03 6.801524e-02 -1.240386e-01 -1.201934e-01 -7.389268e-03 1.728775e-01 < Electronic dipole moment: 26 -4.528988e-02 -2.871314e-02 -1.860595e-02 5.676090e-02 -1.151154e-01 -7.298153e-02 -4.729161e-02 1.442718e-01 < Electronic dipole moment: 27 1.489910e-02 -2.116265e-02 -1.170935e-02 2.840687e-02 3.786975e-02 -5.379011e-02 -2.976220e-02 7.220306e-02 < Electronic dipole moment: 28 -3.147702e-02 -3.990570e-02 -3.653175e-03 5.095698e-02 -8.000662e-02 -1.014302e-01 -9.285447e-03 1.295197e-01 < Electronic dipole moment: 29 -2.262294e-02 -3.896673e-02 -4.535264e-03 4.528545e-02 -5.750178e-02 -9.904357e-02 -1.152749e-02 1.151042e-01 < Electronic dipole moment: 30 -2.626197e-03 -3.147212e-02 -5.797162e-03 3.210916e-02 -6.675128e-03 -7.999416e-02 -1.473492e-02 8.161337e-02 < Electronic dipole moment: 31 3.642402e-03 -3.032879e-02 -6.634124e-03 3.125883e-02 9.258064e-03 -7.708812e-02 -1.686226e-02 7.945204e-02 < Electronic dipole moment: 32 -1.225721e-02 -3.151958e-02 1.094161e-02 3.554492e-02 -3.115473e-02 -8.011479e-02 2.781079e-02 9.034621e-02 < Electronic dipole moment: 33 1.313831e-02 -3.792681e-03 -1.886206e-03 1.380425e-02 3.339426e-02 -9.640035e-03 -4.794259e-03 3.508691e-02 < Electronic dipole moment: 34 -1.039760e-01 -2.349800e-02 6.512803e-03 1.067969e-01 -2.642806e-01 -5.972596e-02 1.655390e-02 2.714506e-01 < Electronic dipole moment: 35 -5.153378e-02 6.484148e-03 -5.680497e-03 5.224981e-02 -1.309858e-01 1.648106e-02 -1.443839e-02 1.328058e-01 < Electronic dipole moment: 36 -4.473359e-02 -4.671087e-02 -2.254451e-02 6.849273e-02 -1.137015e-01 -1.187272e-01 -5.730245e-02 1.740912e-01 < Electronic dipole moment: 37 3.818376e-02 -4.684580e-02 -7.622339e-03 6.091493e-02 9.705345e-02 -1.190702e-01 -1.937406e-02 1.548303e-01 < Electronic dipole moment: 38 4.764434e-02 -3.593418e-02 -9.668829e-04 5.968403e-02 1.210999e-01 -9.133560e-02 -2.457572e-03 1.517017e-01 < Electronic dipole moment: 39 8.669880e-02 -2.381290e-02 -8.952149e-03 9.035417e-02 2.203664e-01 -6.052637e-02 -2.275410e-02 2.296574e-01 < Electronic dipole moment: 40 2.211913e-02 -5.388591e-02 2.761695e-03 5.831444e-02 5.622123e-02 -1.369644e-01 7.019530e-03 1.482206e-01 < Electronic dipole moment: 41 1.058957e-01 -1.992645e-02 2.486559e-03 1.077828e-01 2.691600e-01 -5.064800e-02 6.320204e-03 2.739567e-01 < Electronic dipole moment: 42 -4.488594e-02 -1.594203e-02 1.749637e-03 4.766505e-02 -1.140887e-01 -4.052060e-02 4.447134e-03 1.211525e-01 < Electronic dipole moment: 43 1.155773e-03 -4.786302e-02 -8.147880e-03 4.856534e-02 2.937681e-03 -1.216557e-01 -2.070985e-02 1.234408e-01 < Electronic dipole moment: 44 -1.011450e-01 -6.051137e-02 -2.976602e-02 1.215646e-01 -2.570850e-01 -1.538046e-01 -7.565769e-02 3.089865e-01 < Electronic dipole moment: 45 -1.655501e-02 -5.959634e-02 -1.425388e-02 6.347413e-02 -4.207864e-02 -1.514788e-01 -3.622975e-02 1.613352e-01 < Electronic dipole moment: 46 3.225792e-02 -3.720210e-02 -1.609947e-02 5.180504e-02 8.199148e-02 -9.455832e-02 -4.092077e-02 1.316753e-01 < Electronic dipole moment: 47 -3.372797e-02 -6.784912e-02 -4.178644e-03 7.588504e-02 -8.572796e-02 -1.724553e-01 -1.062106e-02 1.928806e-01 < Electronic dipole moment: 48 4.929322e-02 -3.616413e-02 -5.123533e-03 6.135076e-02 1.252909e-01 -9.192006e-02 -1.302273e-02 1.559381e-01 < Electronic dipole moment: 49 -1.126574e-01 -2.881564e-02 -5.312345e-03 1.164056e-01 -2.863466e-01 -7.324206e-02 -1.350264e-02 2.958735e-01 < < | from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Transition dipole moment: 0 -> 1 -2.361568e-01 -2.256353e-01 -4.341546e-02 3.294939e-01 -6.002509e-01 -5.735078e-01 -1.103511e-01 8.374901e-01 < Transition dipole moment: 0 -> 2 -4.870391e-02 -3.175743e-02 -5.222301e-02 7.815272e-02 -1.237930e-01 -8.071935e-02 -1.327377e-01 1.986444e-01 < Transition dipole moment: 0 -> 3 2.742267e-01 2.689650e-01 7.445057e-01 8.377537e-01 6.970148e-01 6.836409e-01 1.892345e+00 2.129358e+00 < Transition dipole moment: 0 -> 4 3.983862e-01 5.788940e-01 -5.638186e-01 9.009557e-01 1.012597e+00 1.471402e+00 -1.433084e+00 2.290002e+00 < Transition dipole moment: 0 -> 5 4.880535e-01 4.136672e-01 9.974888e-02 6.475080e-01 1.240509e+00 1.051437e+00 2.535364e-01 1.645801e+00 < Transition dipole moment: 0 -> 6 3.351669e-01 3.726697e-01 -2.519569e-01 5.609829e-01 8.519094e-01 9.472322e-01 -6.404107e-01 1.425877e+00 < Transition dipole moment: 0 -> 7 6.661055e-02 -3.979825e-01 -6.847303e-01 7.947847e-01 1.693072e-01 -1.011571e+00 -1.740411e+00 2.020141e+00 < Transition dipole moment: 0 -> 8 -1.586989e-01 1.936156e-02 -1.089600e+00 1.101266e+00 -4.033725e-01 4.921219e-02 -2.769487e+00 2.799141e+00 < Transition dipole moment: 0 -> 9 1.401750e+00 -5.988613e-01 -9.659369e-02 1.527373e+00 3.562894e+00 -1.522154e+00 -2.455167e-01 3.882196e+00 < Transition dipole moment: 0 -> 10 5.670921e-02 -5.330797e-03 -9.072495e-02 1.071231e-01 1.441405e-01 -1.354954e-02 -2.305999e-01 2.722799e-01 < Transition dipole moment: 0 -> 11 -1.214694e-01 1.678481e-01 -5.926969e-01 6.278674e-01 -3.087444e-01 4.266273e-01 -1.506486e+00 1.595880e+00 < Transition dipole moment: 0 -> 12 1.793256e-01 1.051014e+00 -5.036665e-03 1.066214e+00 4.558003e-01 2.671411e+00 -1.280193e-02 2.710047e+00 < Transition dipole moment: 0 -> 13 -1.128984e-01 -7.211766e-01 3.494593e-02 7.307962e-01 -2.869593e-01 -1.833049e+00 8.882370e-02 1.857499e+00 < Transition dipole moment: 0 -> 14 5.851982e-03 -2.197137e-02 7.297919e-04 2.274905e-02 1.487426e-02 -5.584566e-02 1.854946e-03 5.782233e-02 < Transition dipole moment: 0 -> 15 -4.711566e-03 -2.030907e-02 1.904439e-02 2.823731e-02 -1.197561e-02 -5.162051e-02 4.840603e-02 7.177211e-02 < Transition dipole moment: 0 -> 16 -3.142041e-03 2.594864e-02 3.125131e-03 2.632434e-02 -7.986273e-03 6.595488e-02 7.943293e-03 6.690981e-02 < Transition dipole moment: 0 -> 17 5.716305e-03 -3.901552e-02 1.926801e-02 4.388785e-02 1.452940e-02 -9.916758e-02 4.897440e-02 1.115518e-01 < Transition dipole moment: 0 -> 18 1.215719e-02 4.431029e-02 5.355191e-01 5.374867e-01 3.090050e-02 1.126256e-01 1.361154e+00 1.366155e+00 < Transition dipole moment: 0 -> 19 1.833088e-01 3.810154e-01 -6.845788e-02 4.283239e-01 4.659245e-01 9.684449e-01 -1.740026e-01 1.088691e+00 < Transition dipole moment: 0 -> 20 -4.302202e-01 3.592183e-01 3.918533e-02 5.618387e-01 -1.093511e+00 9.130421e-01 9.959919e-02 1.428052e+00 < Transition dipole moment: 0 -> 21 1.154064e-02 -1.002583e-02 -3.862171e-03 1.576769e-02 2.933340e-02 -2.548311e-02 -9.816662e-03 4.007747e-02 < Transition dipole moment: 0 -> 22 -7.587968e-03 4.050700e-03 5.559483e-03 1.024174e-02 -1.928670e-02 1.029585e-02 1.413080e-02 2.603192e-02 < Transition dipole moment: 0 -> 23 -1.116626e-02 8.654064e-03 9.431215e-05 1.412753e-02 -2.838180e-02 2.199644e-02 2.397176e-04 3.590859e-02 < Transition dipole moment: 0 -> 24 -5.012080e-03 -3.896106e-04 8.018880e-03 9.464416e-03 -1.273944e-02 -9.902914e-04 2.038196e-02 2.405615e-02 < Transition dipole moment: 0 -> 25 -2.629974e-03 1.488967e-02 -1.733126e-02 2.299981e-02 -6.684728e-03 3.784577e-02 -4.405167e-02 5.845971e-02 < Transition dipole moment: 0 -> 26 -1.127107e-03 -1.841998e-03 1.095307e-02 1.116391e-02 -2.864820e-03 -4.681892e-03 2.783992e-02 2.837585e-02 < Transition dipole moment: 0 -> 27 5.970938e-03 8.006633e-03 -4.443487e-03 1.093174e-02 1.517661e-02 2.035084e-02 -1.129422e-02 2.778571e-02 < Transition dipole moment: 0 -> 28 2.808381e-01 -2.425252e-01 -3.629483e-02 3.728349e-01 7.138195e-01 -6.164378e-01 -9.225228e-02 9.476520e-01 < Transition dipole moment: 0 -> 29 1.950589e-02 -1.269676e-02 3.577164e-02 4.267666e-02 4.957903e-02 -3.227194e-02 9.092245e-02 1.084733e-01 < Transition dipole moment: 0 -> 30 -1.408817e-03 1.685259e-02 -4.273813e-01 4.277157e-01 -3.580857e-03 4.283503e-02 -1.086295e+00 1.087145e+00 < Transition dipole moment: 0 -> 31 -1.729781e-01 -2.440272e-01 -2.898620e-02 3.005177e-01 -4.396667e-01 -6.202553e-01 -7.367559e-02 7.638400e-01 < Transition dipole moment: 0 -> 32 -5.047409e-03 3.107786e-02 8.308093e-02 8.884678e-02 -1.282924e-02 7.899205e-02 2.111707e-01 2.258260e-01 < Transition dipole moment: 0 -> 33 -1.296173e-02 -4.579176e-02 2.499740e-01 2.544639e-01 -3.294543e-02 -1.163911e-01 6.353706e-01 6.467829e-01 < Transition dipole moment: 0 -> 34 1.005426e-02 2.492853e-02 4.983789e-01 4.991033e-01 2.555537e-02 6.336202e-02 1.266753e+00 1.268594e+00 < Transition dipole moment: 0 -> 35 3.173833e-02 5.963432e-01 -8.373767e-03 5.972459e-01 8.067082e-02 1.515754e+00 -2.128400e-02 1.518048e+00 < Transition dipole moment: 0 -> 36 3.821340e-03 -1.521373e-03 -3.661211e-03 5.506513e-03 9.712880e-03 -3.866945e-03 -9.305873e-03 1.399616e-02 < Transition dipole moment: 0 -> 37 6.756038e-03 1.212306e-03 -1.531221e-03 7.032665e-03 1.717214e-02 3.081375e-03 -3.891976e-03 1.787525e-02 < Transition dipole moment: 0 -> 38 -1.338763e-03 5.242811e-03 3.600111e-03 6.499242e-03 -3.402797e-03 1.332590e-02 9.150571e-03 1.651943e-02 < Transition dipole moment: 0 -> 39 -5.561633e-03 5.138394e-03 1.094921e-01 1.097536e-01 -1.413626e-02 1.306050e-02 2.783012e-01 2.789659e-01 < Transition dipole moment: 0 -> 40 1.722420e-02 -9.195133e-02 2.771813e-03 9.359169e-02 4.377955e-02 -2.337170e-01 7.045249e-03 2.378864e-01 < Transition dipole moment: 0 -> 41 -1.133641e-01 2.069722e-03 -4.758766e-04 1.133840e-01 -2.881428e-01 5.260709e-03 -1.209558e-03 2.881933e-01 < Transition dipole moment: 0 -> 42 6.425184e-01 -1.431009e-02 -2.199583e-03 6.426815e-01 1.633119e+00 -3.637264e-02 -5.590783e-03 1.633534e+00 < Transition dipole moment: 0 -> 43 4.552892e-01 7.379742e-03 4.591295e-03 4.553721e-01 1.157230e+00 1.875744e-02 1.166991e-02 1.157441e+00 < Transition dipole moment: 0 -> 44 -1.891696e-02 2.692445e-03 1.152168e-01 1.167904e-01 -4.808214e-02 6.843513e-03 2.928518e-01 2.968517e-01 < Transition dipole moment: 0 -> 45 -6.041192e-02 1.177248e-01 -5.403558e-03 1.324308e-01 -1.535518e-01 2.992266e-01 -1.373448e-02 3.366056e-01 < Transition dipole moment: 0 -> 46 4.068963e-03 3.933754e-04 -9.589465e-04 4.198902e-03 1.034227e-02 9.998607e-04 -2.437399e-03 1.067255e-02 < Transition dipole moment: 0 -> 47 -1.191915e-02 -2.647171e-04 1.777002e-04 1.192341e-02 -3.029546e-02 -6.728439e-04 4.516689e-04 3.030630e-02 < Transition dipole moment: 0 -> 48 7.676732e-01 -3.526824e-03 2.422887e-03 7.676851e-01 1.951231e+00 -8.964294e-03 6.158367e-03 1.951261e+00 < Transition dipole moment: 0 -> 49 7.216681e-03 6.058670e-03 2.367342e-03 9.715569e-03 1.834298e-02 1.539961e-02 6.017185e-03 2.469452e-02 < < < ********** DONE: MNDO-CIS ********** < < < Energies: < | kind | [a.u.] | [eV] | < Core kinetic: 5.127599e-06 1.395302e-04 < Core repulsion: 2.207368e+01 6.006601e+02 < Electronic < (inc. core rep.): -1.225091e+01 -3.333670e+02 < Total: -1.225091e+01 -3.333668e+02 < Error: 2.668210e-07 7.260626e-06 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 5.629593e-06 3.779274e-02 -1.975674e-07 2.979052e-06 1.999906e-02 -1.045481e-07 < Atom coordinates: 1 C 2.822867e+00 -2.834498e-02 3.779392e-03 1.493797e+00 -1.499952e-02 1.999968e-03 < Atom coordinates: 2 H -6.614279e-01 1.967426e+00 1.889075e-03 -3.500125e-01 1.041117e+00 9.996553e-04 < Atom coordinates: 3 H -6.956230e-01 -9.836076e-01 -1.738555e+00 -3.681079e-01 -5.205027e-01 -9.200039e-01 < Atom coordinates: 4 H -6.992168e-01 -9.841777e-01 1.703788e+00 -3.700096e-01 -5.208044e-01 9.016059e-01 < Atom coordinates: 5 H 3.499604e+00 9.826663e-01 -1.702093e+00 1.851911e+00 5.200046e-01 -9.007087e-01 < Atom coordinates: 6 H 3.458219e+00 9.902259e-01 1.719668e+00 1.830011e+00 5.240050e-01 9.100089e-01 < Atom coordinates: 7 H 3.514912e+00 -1.965531e+00 -4.086332e-07 1.860011e+00 -1.040114e+00 -2.162394e-07 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.409688e+00 4.008514e-03 9.965583e-04 7.459748e-01 2.121214e-03 5.273559e-04 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04 < < | i-th | atom type | px[a.u.] | py[a.u.] | pz[a.u.] | | px[u] | py[u] | pz[u] | [u] = [(g/Mol)*(angst/fs)] < Atom momenta: 0 C 1.430852e-03 -4.523127e-04 -5.021283e-05 1.192239e-01 -3.768836e-02 -4.183918e-03 < Atom momenta: 1 C -1.540970e-03 2.307761e-04 -1.533135e-05 -1.283993e-01 1.922912e-02 -1.277464e-03 < Atom momenta: 2 H -5.052899e-04 6.851940e-04 -1.388889e-05 -4.210262e-02 5.709289e-02 -1.157274e-03 < Atom momenta: 3 H -3.162954e-04 -1.098603e-04 -1.574826e-04 -2.635490e-02 -9.153967e-03 -1.312203e-02 < Atom momenta: 4 H -3.861904e-04 -1.777858e-04 2.370900e-04 -3.217881e-02 -1.481377e-02 1.975521e-02 < Atom momenta: 5 H 4.335058e-04 1.845648e-04 -3.509385e-04 3.612130e-02 1.537862e-02 -2.924149e-02 < Atom momenta: 6 H 4.342666e-04 2.005610e-04 3.594771e-04 3.618470e-02 1.671148e-02 2.995296e-02 < Atom momenta: 7 H 4.501208e-04 -5.611370e-04 -8.712922e-06 3.750573e-02 -4.675600e-02 -7.259928e-04 < < Time in [fs]: 0.050000 < ========== DONE: MD step 1 < < ========== START: MD step 2 < ********** START: MNDO-SCF ********** < | RMS density | DIIS error | DIIS on/off | damping on/off | < < < < MNDO-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.315601e+00 -3.579961e+01 < Energy of MO: 1 occ -9.012159e-01 -2.452353e+01 < Energy of MO: 2 occ -5.664954e-01 -1.541525e+01 < Energy of MO: 3 occ -5.600875e-01 -1.524088e+01 < Energy of MO: 4 occ -4.863056e-01 -1.323316e+01 < Energy of MO: 5 occ -4.692277e-01 -1.276844e+01 < Energy of MO: 6 occ -4.631476e-01 -1.260299e+01 < Energy of MO: 7 unocc 1.376445e-01 3.745528e+00 < Energy of MO: 8 unocc 1.425204e-01 3.878209e+00 < Energy of MO: 9 unocc 1.581575e-01 4.303719e+00 < Energy of MO: 10 unocc 1.722530e-01 4.687280e+00 < Energy of MO: 11 unocc 1.780121e-01 4.843996e+00 < Energy of MO: 12 unocc 2.129381e-01 5.794387e+00 < Energy of MO: 13 unocc 2.198636e-01 5.982841e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.255204e+01 -3.415611e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.207330e+01 6.006498e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -1.991668e-02 -3.188973e-02 -1.221253e-02 3.953195e-02 -5.062317e-02 -8.105562e-02 -3.104116e-02 1.004802e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 7.756505e-03 -2.058176e-02 1.923702e-03 2.207879e-02 1.971507e-02 -5.231362e-02 4.889564e-03 5.611869e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -2.767319e-02 -1.130797e-02 -1.413623e-02 3.306824e-02 -7.033824e-02 -2.874200e-02 -3.593072e-02 8.405110e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 1.051168e-02 < Mulliken charge(SCF): 0 1 C 4.000000e+00 1.158717e-02 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.427759e-04 < Mulliken charge(SCF): 0 3 H 1.000000e+00 -7.289792e-03 < Mulliken charge(SCF): 0 4 H 1.000000e+00 -5.762053e-03 < Mulliken charge(SCF): 0 5 H 1.000000e+00 -5.527185e-03 < Mulliken charge(SCF): 0 6 H 1.000000e+00 -5.926840e-03 < Mulliken charge(SCF): 0 7 H 1.000000e+00 1.464245e-03 < < | [a.u.] | [Kcal/mol] | < Heats of formation: -2.737462e-02 -1.717783e+01 < < ********** DONE: MNDO-SCF ********** < < < ********** START: MNDO-CIS ********** < ----------- START: Calculation of the CIS matrix ----------- < ----------- DONE: Calculation of the CIS matrix ----------- < < ====== START: Direct-CIS ===== < < ====== DONE: Direct-CIS ===== < < < | i-th | e[a.u.] | e[eV] | dominant eigenvector coefficients (occ. -> vir.) | < Excitation energies: 1 3.011126e-01 8.193756e+00 6.653932e-01 (6 -> 7) < Excitation energies: 2 3.326177e-01 9.051061e+00 5.824287e-01 (5 -> 7) < Excitation energies: 3 3.369430e-01 9.168760e+00 3.902237e-01 (6 -> 10) < Excitation energies: 4 3.393543e-01 9.234374e+00 4.979676e-01 (6 -> 8) < Excitation energies: 5 3.395863e-01 9.240689e+00 3.863823e-01 (6 -> 9) < Excitation energies: 6 3.412314e-01 9.285452e+00 -5.490965e-01 (6 -> 10) < Excitation energies: 7 3.418822e-01 9.303161e+00 5.565694e-01 (5 -> 9) < Excitation energies: 8 3.423385e-01 9.315579e+00 5.973545e-01 (5 -> 7) < Excitation energies: 9 3.479479e-01 9.468219e+00 5.717250e-01 (4 -> 9) < Excitation energies: 10 3.515931e-01 9.567413e+00 -6.603674e-01 (5 -> 11) < Excitation energies: 11 3.553114e-01 9.668592e+00 7.318094e-01 (4 -> 7) < Excitation energies: 12 3.586600e-01 9.759712e+00 -4.597386e-01 (5 -> 9) < Excitation energies: 13 3.591100e-01 9.771958e+00 5.229999e-01 (6 -> 11) < Excitation energies: 14 3.736965e-01 1.016888e+01 8.974710e-01 (4 -> 10) < Excitation energies: 15 3.740021e-01 1.017720e+01 7.639366e-01 (4 -> 11) < Excitation energies: 16 3.934149e-01 1.070545e+01 6.729643e-01 (6 -> 12) < Excitation energies: 17 3.947416e-01 1.074155e+01 6.319839e-01 (5 -> 12) < Excitation energies: 18 4.020194e-01 1.093959e+01 8.509539e-01 (6 -> 13) < Excitation energies: 19 4.068722e-01 1.107164e+01 8.009286e-01 (5 -> 13) < Excitation energies: 20 4.129111e-01 1.123597e+01 -7.989155e-01 (4 -> 13) < Excitation energies: 21 4.332695e-01 1.178996e+01 8.814751e-01 (4 -> 12) < Excitation energies: 22 4.490047e-01 1.221814e+01 6.680112e-01 (3 -> 9) < Excitation energies: 23 4.536690e-01 1.234506e+01 6.165042e-01 (2 -> 9) < Excitation energies: 24 4.593644e-01 1.250004e+01 8.476836e-01 (3 -> 7) < Excitation energies: 25 4.625846e-01 1.258767e+01 7.264395e-01 (3 -> 8) < Excitation energies: 26 4.651605e-01 1.265776e+01 7.653568e-01 (2 -> 7) < Excitation energies: 27 4.721029e-01 1.284668e+01 8.040075e-01 (2 -> 8) < Excitation energies: 28 4.817619e-01 1.310951e+01 9.093378e-01 (3 -> 10) < Excitation energies: 29 4.852285e-01 1.320384e+01 7.021798e-01 (3 -> 11) < Excitation energies: 30 4.908213e-01 1.335603e+01 7.016304e-01 (2 -> 10) < Excitation energies: 31 4.943627e-01 1.345240e+01 9.211979e-01 (2 -> 11) < Excitation energies: 32 5.277875e-01 1.436194e+01 8.144307e-01 (3 -> 13) < Excitation energies: 33 5.344378e-01 1.454291e+01 7.125412e-01 (2 -> 13) < Excitation energies: 34 5.358335e-01 1.458089e+01 8.304775e-01 (3 -> 12) < Excitation energies: 35 5.418239e-01 1.474390e+01 8.993906e-01 (2 -> 12) < Excitation energies: 36 7.737565e-01 2.105515e+01 9.867457e-01 (1 -> 7) < Excitation energies: 37 7.773345e-01 2.115252e+01 9.811523e-01 (1 -> 8) < Excitation energies: 38 7.959279e-01 2.165847e+01 9.737683e-01 (1 -> 9) < Excitation energies: 39 8.068770e-01 2.195642e+01 9.853436e-01 (1 -> 10) < Excitation energies: 40 8.110810e-01 2.207081e+01 9.827398e-01 (1 -> 11) < Excitation energies: 41 8.524387e-01 2.319622e+01 9.441974e-01 (1 -> 13) < Excitation energies: 42 8.579346e-01 2.334578e+01 9.495175e-01 (1 -> 12) < Excitation energies: 43 1.156877e+00 3.148046e+01 8.521838e-01 (0 -> 9) < Excitation energies: 44 1.182191e+00 3.216931e+01 9.879620e-01 (0 -> 7) < Excitation energies: 45 1.187331e+00 3.230917e+01 9.451890e-01 (0 -> 8) < Excitation energies: 46 1.209042e+00 3.289997e+01 9.933196e-01 (0 -> 10) < Excitation energies: 47 1.214420e+00 3.304632e+01 9.923941e-01 (0 -> 11) < Excitation energies: 48 1.251905e+00 3.406634e+01 8.966210e-01 (0 -> 13) < Excitation energies: 49 1.264464e+00 3.440809e+01 9.869362e-01 (0 -> 12) < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total dipole moment: 0 -1.991668e-02 -3.188973e-02 -1.221253e-02 3.953195e-02 -5.062317e-02 -8.105562e-02 -3.104116e-02 1.004802e-01 < Total dipole moment: 1 -5.983910e-03 -2.767271e-02 -7.700991e-03 2.934095e-02 -1.520958e-02 -7.033702e-02 -1.957397e-02 7.457726e-02 < Total dipole moment: 2 3.357669e-03 -2.397382e-02 -5.317510e-03 2.478496e-02 8.534346e-03 -6.093540e-02 -1.351577e-02 6.299709e-02 < Total dipole moment: 3 3.651920e-02 -1.858779e-02 2.104878e-03 4.103155e-02 9.282256e-02 -4.724547e-02 5.350067e-03 1.042918e-01 < Total dipole moment: 4 3.660954e-02 -2.099234e-02 3.484460e-04 4.220258e-02 9.305218e-02 -5.335721e-02 8.856615e-04 1.072683e-01 < Total dipole moment: 5 1.472782e-02 -2.218708e-02 -2.378215e-03 2.673633e-02 3.743439e-02 -5.639395e-02 -6.044820e-03 6.795698e-02 < Total dipole moment: 6 2.674913e-02 -1.913992e-02 -1.516555e-03 3.292647e-02 6.798952e-02 -4.864884e-02 -3.854699e-03 8.369076e-02 < Total dipole moment: 7 -8.160054e-03 -2.954345e-02 -7.705752e-03 3.160349e-02 -2.074079e-02 -7.509198e-02 -1.958607e-02 8.032808e-02 < Total dipole moment: 8 -3.683802e-02 -2.817394e-02 -1.262563e-02 4.806472e-02 -9.363293e-02 -7.161102e-02 -3.209116e-02 1.221684e-01 < Total dipole moment: 9 3.463129e-03 -3.388996e-02 -1.431358e-02 3.695134e-02 8.802399e-03 -8.613971e-02 -3.638150e-02 9.392095e-02 < Total dipole moment: 10 -4.591243e-02 -3.420779e-02 -8.747666e-03 5.791930e-02 -1.166978e-01 -8.694756e-02 -2.223435e-02 1.472162e-01 < Total dipole moment: 11 -1.795235e-02 -3.006471e-02 -1.316185e-02 3.740866e-02 -4.563034e-02 -7.641688e-02 -3.345410e-02 9.508336e-02 < Total dipole moment: 12 -4.533625e-03 -2.914874e-02 -7.198681e-03 3.036485e-02 -1.152333e-02 -7.408873e-02 -1.829723e-02 7.717976e-02 < Total dipole moment: 13 1.132172e-02 -2.675641e-02 -3.744828e-03 2.929352e-02 2.877694e-02 -6.800803e-02 -9.518406e-03 7.445673e-02 < Total dipole moment: 14 2.083142e-02 -2.664116e-02 -2.044658e-02 3.951914e-02 5.294820e-02 -6.771509e-02 -5.197003e-02 1.004476e-01 < Total dipole moment: 15 -1.981953e-02 -4.412809e-02 -8.461442e-03 4.910904e-02 -5.037623e-02 -1.121624e-01 -2.150684e-02 1.248228e-01 < Total dipole moment: 16 -1.900445e-02 -1.609626e-02 8.079059e-03 2.618262e-02 -4.830449e-02 -4.091261e-02 2.053492e-02 6.654960e-02 < Total dipole moment: 17 -4.638979e-02 -1.651238e-02 -6.972742e-03 4.973218e-02 -1.179111e-01 -4.197028e-02 -1.772295e-02 1.264066e-01 < Total dipole moment: 18 1.236908e-01 1.025532e-03 1.502979e-02 1.246048e-01 3.143908e-01 2.606643e-03 3.820192e-02 3.167140e-01 < Total dipole moment: 19 3.092808e-02 -1.467020e-02 -3.411883e-03 3.440061e-02 7.861135e-02 -3.728794e-02 -8.672143e-03 8.743764e-02 < Total dipole moment: 20 3.625495e-02 -2.365736e-02 -1.138672e-02 4.476327e-02 9.215092e-02 -6.013103e-02 -2.894216e-02 1.137769e-01 < Total dipole moment: 21 -9.704354e-02 -1.527065e-02 -9.053720e-03 9.865399e-02 -2.466601e-01 -3.881412e-02 -2.301227e-02 2.507535e-01 < Total dipole moment: 22 -7.075671e-02 -4.924897e-02 -6.060658e-03 8.642167e-02 -1.798457e-01 -1.251784e-01 -1.540466e-02 2.196620e-01 < Total dipole moment: 23 -6.238512e-03 -2.328939e-02 -2.127763e-02 3.215668e-02 -1.585672e-02 -5.919573e-02 -5.408234e-02 8.173414e-02 < Total dipole moment: 24 -1.328973e-01 -5.962256e-02 -2.492699e-02 1.477765e-01 -3.377914e-01 -1.515455e-01 -6.335809e-02 3.756106e-01 < Total dipole moment: 25 -7.639716e-02 -5.857163e-02 -1.703395e-02 9.776154e-02 -1.941823e-01 -1.488743e-01 -4.329600e-02 2.484851e-01 < Total dipole moment: 26 -7.289459e-02 -4.000452e-02 -3.272390e-02 8.935792e-02 -1.852796e-01 -1.016814e-01 -8.317588e-02 2.271252e-01 < Total dipole moment: 27 -1.274505e-02 -3.245746e-02 -2.583759e-02 4.339935e-02 -3.239470e-02 -8.249864e-02 -6.567261e-02 1.103102e-01 < Total dipole moment: 28 -5.910850e-02 -5.119704e-02 -1.778040e-02 8.019410e-02 -1.502388e-01 -1.301299e-01 -4.519329e-02 2.038331e-01 < Total dipole moment: 29 -5.025308e-02 -5.025138e-02 -1.866547e-02 7.347770e-02 -1.277306e-01 -1.277263e-01 -4.744289e-02 1.867617e-01 < Total dipole moment: 30 -3.028694e-02 -4.276803e-02 -1.992520e-02 5.606618e-02 -7.698174e-02 -1.087055e-01 -5.064481e-02 1.425060e-01 < Total dipole moment: 31 -2.401385e-02 -4.161769e-02 -2.076422e-02 5.234357e-02 -6.103712e-02 -1.057816e-01 -5.277738e-02 1.330441e-01 < Total dipole moment: 32 -3.993484e-02 -4.281451e-02 -3.192689e-03 5.863503e-02 -1.015043e-01 -1.088237e-01 -8.115007e-03 1.490354e-01 < Total dipole moment: 33 -1.434793e-02 -1.507504e-02 -1.602975e-02 2.626924e-02 -3.646880e-02 -3.831695e-02 -4.074357e-02 6.676975e-02 < Total dipole moment: 34 -1.317038e-01 -3.483786e-02 -7.607341e-03 1.364458e-01 -3.347578e-01 -8.854901e-02 -1.933594e-02 3.468106e-01 < Total dipole moment: 35 -7.912866e-02 -4.841927e-03 -1.981134e-02 8.171462e-02 -2.011250e-01 -1.230695e-02 -5.035542e-02 2.076979e-01 < Total dipole moment: 36 -7.233142e-02 -5.797844e-02 -3.665036e-02 9.968241e-02 -1.838482e-01 -1.473665e-01 -9.315594e-02 2.533675e-01 < Total dipole moment: 37 1.053788e-02 -5.811420e-02 -2.174717e-02 6.293844e-02 2.678463e-02 -1.477116e-01 -5.527580e-02 1.599736e-01 < Total dipole moment: 38 1.995566e-02 -4.720295e-02 -1.509170e-02 5.342384e-02 5.072223e-02 -1.199780e-01 -3.835929e-02 1.357899e-01 < Total dipole moment: 39 5.898375e-02 -3.509986e-02 -2.307531e-02 7.241238e-02 1.499218e-01 -8.921497e-02 -5.865160e-02 1.840539e-01 < Total dipole moment: 40 -5.544813e-03 -6.514841e-02 -1.136628e-02 6.636454e-02 -1.409351e-02 -1.655908e-01 -2.889020e-02 1.686819e-01 < Total dipole moment: 41 7.815422e-02 -3.121128e-02 -1.163960e-02 8.495709e-02 1.986482e-01 -7.933119e-02 -2.958493e-02 2.159394e-01 < Total dipole moment: 42 -7.248243e-02 -2.724414e-02 -1.237893e-02 7.841673e-02 -1.842320e-01 -6.924771e-02 -3.146410e-02 1.993155e-01 < Total dipole moment: 43 -2.648987e-02 -5.913068e-02 -2.227006e-02 6.851355e-02 -6.733056e-02 -1.502952e-01 -5.660486e-02 1.741441e-01 < Total dipole moment: 44 -1.286992e-01 -7.177809e-02 -4.387048e-02 1.537537e-01 -3.271207e-01 -1.824417e-01 -1.115077e-01 3.908029e-01 < Total dipole moment: 45 -4.416074e-02 -7.086537e-02 -2.837820e-02 8.818953e-02 -1.122454e-01 -1.801218e-01 -7.213020e-02 2.241555e-01 < Total dipole moment: 46 4.586388e-03 -4.848843e-02 -3.022117e-02 5.731912e-02 1.165744e-02 -1.232453e-01 -7.681456e-02 1.456907e-01 < Total dipole moment: 47 -6.134815e-02 -7.911039e-02 -1.830521e-02 1.017700e-01 -1.559315e-01 -2.010786e-01 -4.652722e-02 2.586736e-01 < Total dipole moment: 48 2.156991e-02 -4.744591e-02 -1.924831e-02 5.555964e-02 5.482526e-02 -1.205955e-01 -4.892433e-02 1.412185e-01 < Total dipole moment: 49 -1.401742e-01 -4.011946e-02 -1.943959e-02 1.470928e-01 -3.562874e-01 -1.019735e-01 -4.941053e-02 3.738726e-01 < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic dipole moment: 0 7.756505e-03 -2.058176e-02 1.923702e-03 2.207879e-02 1.971507e-02 -5.231362e-02 4.889564e-03 5.611869e-02 < Electronic dipole moment: 1 2.168928e-02 -1.636474e-02 6.435241e-03 2.792206e-02 5.512866e-02 -4.159502e-02 1.635675e-02 7.097082e-02 < Electronic dipole moment: 2 3.103086e-02 -1.266585e-02 8.818722e-03 3.465700e-02 7.887259e-02 -3.219339e-02 2.241496e-02 8.808933e-02 < Electronic dipole moment: 3 6.419239e-02 -7.279822e-03 1.624111e-02 6.661405e-02 1.631608e-01 -1.850347e-02 4.128079e-02 1.693161e-01 < Electronic dipole moment: 4 6.428272e-02 -9.684366e-03 1.448468e-02 6.660226e-02 1.633904e-01 -2.461521e-02 3.681639e-02 1.692861e-01 < Electronic dipole moment: 5 4.240101e-02 -1.087911e-02 1.175802e-02 4.532606e-02 1.077726e-01 -2.765195e-02 2.988590e-02 1.152074e-01 < Electronic dipole moment: 6 5.442232e-02 -7.831951e-03 1.261968e-02 5.641263e-02 1.383278e-01 -1.990684e-02 3.207603e-02 1.433866e-01 < Electronic dipole moment: 7 1.951313e-02 -1.823548e-02 6.430480e-03 2.747083e-02 4.959745e-02 -4.634998e-02 1.634465e-02 6.982389e-02 < Electronic dipole moment: 8 -9.164835e-03 -1.686597e-02 1.510601e-03 1.925453e-02 -2.329469e-02 -4.286902e-02 3.839565e-03 4.894014e-02 < Electronic dipole moment: 9 3.113632e-02 -2.258199e-02 -1.773484e-04 3.846359e-02 7.914064e-02 -5.739770e-02 -4.507747e-04 9.776472e-02 < Electronic dipole moment: 10 -1.823924e-02 -2.289982e-02 5.388565e-03 2.976757e-02 -4.635953e-02 -5.820555e-02 1.369637e-02 7.566164e-02 < Electronic dipole moment: 11 9.720834e-03 -1.875674e-02 9.743791e-04 2.114850e-02 2.470790e-02 -4.767488e-02 2.476625e-03 5.375415e-02 < Electronic dipole moment: 12 2.313956e-02 -1.784077e-02 6.937550e-03 3.003102e-02 5.881491e-02 -4.534672e-02 1.763350e-02 7.633125e-02 < Electronic dipole moment: 13 3.899490e-02 -1.544844e-02 1.039140e-02 4.321155e-02 9.911518e-02 -3.926603e-02 2.641232e-02 1.098328e-01 < Electronic dipole moment: 14 4.850461e-02 -1.533319e-02 -6.310346e-03 5.126036e-02 1.232864e-01 -3.897309e-02 -1.603930e-02 1.302909e-01 < Electronic dipole moment: 15 7.853657e-03 -3.282011e-02 5.674790e-03 3.422051e-02 1.996201e-02 -8.342043e-02 1.442388e-02 8.697987e-02 < Electronic dipole moment: 16 8.668741e-03 -4.788286e-03 2.221529e-02 2.432270e-02 2.203375e-02 -1.217061e-02 5.646565e-02 6.182216e-02 < Electronic dipole moment: 17 -1.871660e-02 -5.204405e-03 7.163490e-03 2.070537e-02 -4.757286e-02 -1.322828e-02 1.820778e-02 5.262782e-02 < Electronic dipole moment: 18 1.513640e-01 1.233350e-02 2.916602e-02 1.546410e-01 3.847290e-01 3.134865e-02 7.413264e-02 3.930583e-01 < Electronic dipole moment: 19 5.860127e-02 -3.362231e-03 1.072435e-02 5.966929e-02 1.489496e-01 -8.545942e-03 2.725858e-02 1.516642e-01 < Electronic dipole moment: 20 6.392814e-02 -1.234939e-02 2.749510e-03 6.516805e-02 1.624892e-01 -3.138903e-02 6.988559e-03 1.656407e-01 < Electronic dipole moment: 21 -6.937035e-02 -3.962674e-03 5.082511e-03 6.966908e-02 -1.763219e-01 -1.007211e-02 1.291846e-02 1.770812e-01 < Electronic dipole moment: 22 -4.308353e-02 -3.794100e-02 8.075574e-03 5.797348e-02 -1.095074e-01 -9.643643e-02 2.052606e-02 1.473539e-01 < Electronic dipole moment: 23 2.143468e-02 -1.198142e-02 -7.141394e-03 2.557341e-02 5.448152e-02 -3.045373e-02 -1.815162e-02 6.500113e-02 < Electronic dipole moment: 24 -1.052242e-01 -4.831459e-02 -1.079076e-02 1.162878e-01 -2.674532e-01 -1.228035e-01 -2.742737e-02 2.955743e-01 < Electronic dipole moment: 25 -4.872398e-02 -4.726366e-02 -2.897721e-03 6.794318e-02 -1.238440e-01 -1.201323e-01 -7.365273e-03 1.726944e-01 < Electronic dipole moment: 26 -4.522141e-02 -2.869655e-02 -1.858767e-02 5.669188e-02 -1.149414e-01 -7.293938e-02 -4.724516e-02 1.440964e-01 < Electronic dipole moment: 27 1.492813e-02 -2.114948e-02 -1.170135e-02 2.840901e-02 3.794354e-02 -5.375664e-02 -2.974188e-02 7.220851e-02 < Electronic dipole moment: 28 -3.143531e-02 -3.988907e-02 -3.644171e-03 5.091754e-02 -7.990061e-02 -1.013879e-01 -9.262562e-03 1.294195e-01 < Electronic dipole moment: 29 -2.257989e-02 -3.894341e-02 -4.529236e-03 4.524328e-02 -5.739238e-02 -9.898429e-02 -1.151217e-02 1.149970e-01 < Electronic dipole moment: 30 -2.613753e-03 -3.146006e-02 -5.788967e-03 3.209484e-02 -6.643499e-03 -7.996350e-02 -1.471409e-02 8.157697e-02 < Electronic dipole moment: 31 3.659342e-03 -3.030972e-02 -6.627984e-03 3.124100e-02 9.301121e-03 -7.703964e-02 -1.684666e-02 7.940672e-02 < Electronic dipole moment: 32 -1.226165e-02 -3.150654e-02 1.094354e-02 3.553549e-02 -3.116601e-02 -8.008166e-02 2.781572e-02 9.032224e-02 < Electronic dipole moment: 33 1.332526e-02 -3.767073e-03 -1.893517e-03 1.397637e-02 3.386944e-02 -9.574946e-03 -4.812841e-03 3.552439e-02 < Electronic dipole moment: 34 -1.040307e-01 -2.352988e-02 6.528891e-03 1.068581e-01 -2.644196e-01 -5.980701e-02 1.659479e-02 2.716063e-01 < Electronic dipole moment: 35 -5.145548e-02 6.466044e-03 -5.675111e-03 5.216975e-02 -1.307868e-01 1.643505e-02 -1.442470e-02 1.326023e-01 < Electronic dipole moment: 36 -4.465823e-02 -4.667047e-02 -2.251413e-02 6.840597e-02 -1.135099e-01 -1.186245e-01 -5.722521e-02 1.738707e-01 < Electronic dipole moment: 37 3.821107e-02 -4.680623e-02 -7.610935e-03 6.090021e-02 9.712287e-02 -1.189696e-01 -1.934507e-02 1.547929e-01 < Electronic dipole moment: 38 4.762884e-02 -3.589498e-02 -9.554719e-04 5.964788e-02 1.210605e-01 -9.123595e-02 -2.428568e-03 1.516098e-01 < Electronic dipole moment: 39 8.665694e-02 -2.379189e-02 -8.939077e-03 9.030717e-02 2.202600e-01 -6.047296e-02 -2.272087e-02 2.295380e-01 < Electronic dipole moment: 40 2.212838e-02 -5.384044e-02 2.769954e-03 5.827633e-02 5.624473e-02 -1.368488e-01 7.040521e-03 1.481237e-01 < Electronic dipole moment: 41 1.058274e-01 -1.990331e-02 2.496628e-03 1.077117e-01 2.689865e-01 -5.058918e-02 6.345798e-03 2.737759e-01 < Electronic dipole moment: 42 -4.480924e-02 -1.593617e-02 1.757307e-03 4.759115e-02 -1.138938e-01 -4.050570e-02 4.466629e-03 1.209647e-01 < Electronic dipole moment: 43 1.183313e-03 -4.782271e-02 -8.133830e-03 4.852393e-02 3.007682e-03 -1.215532e-01 -2.067414e-02 1.233355e-01 < Electronic dipole moment: 44 -1.010260e-01 -6.047012e-02 -2.973425e-02 1.214373e-01 -2.567825e-01 -1.536997e-01 -7.557693e-02 3.086628e-01 < Electronic dipole moment: 45 -1.648756e-02 -5.955740e-02 -1.424196e-02 6.341732e-02 -4.190720e-02 -1.513798e-01 -3.619947e-02 1.611908e-01 < Electronic dipole moment: 46 3.225958e-02 -3.718045e-02 -1.608494e-02 5.178602e-02 8.199568e-02 -9.450331e-02 -4.088384e-02 1.316270e-01 < Electronic dipole moment: 47 -3.367496e-02 -6.780242e-02 -4.168981e-03 7.581920e-02 -8.559324e-02 -1.723366e-01 -1.059649e-02 1.927132e-01 < Electronic dipole moment: 48 4.924310e-02 -3.613794e-02 -5.112078e-03 6.129410e-02 1.251635e-01 -9.185350e-02 -1.299361e-02 1.557941e-01 < Electronic dipole moment: 49 -1.125010e-01 -2.881149e-02 -5.303361e-03 1.162528e-01 -2.859492e-01 -7.323151e-02 -1.347980e-02 2.954852e-01 < < | from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Transition dipole moment: 0 -> 1 -2.365142e-01 -2.255295e-01 -4.338831e-02 3.296742e-01 -6.011592e-01 -5.732389e-01 -1.102821e-01 8.379483e-01 < Transition dipole moment: 0 -> 2 -4.854760e-02 -3.173501e-02 -5.181656e-02 7.777491e-02 -1.233957e-01 -8.066236e-02 -1.317046e-01 1.976841e-01 < Transition dipole moment: 0 -> 3 2.734489e-01 2.689363e-01 7.450899e-01 8.380096e-01 6.950380e-01 6.835681e-01 1.893830e+00 2.130008e+00 < Transition dipole moment: 0 -> 4 3.948339e-01 5.775132e-01 -5.642285e-01 8.987598e-01 1.003568e+00 1.467892e+00 -1.434126e+00 2.284420e+00 < Transition dipole moment: 0 -> 5 4.889851e-01 4.178396e-01 9.697336e-02 6.504615e-01 1.242876e+00 1.062042e+00 2.464817e-01 1.653309e+00 < Transition dipole moment: 0 -> 6 3.340559e-01 3.735557e-01 -2.522489e-01 5.610407e-01 8.490855e-01 9.494841e-01 -6.411528e-01 1.426024e+00 < Transition dipole moment: 0 -> 7 6.749275e-02 -3.969261e-01 -6.904546e-01 7.992704e-01 1.715495e-01 -1.008886e+00 -1.754961e+00 2.031543e+00 < Transition dipole moment: 0 -> 8 -1.597689e-01 2.036015e-02 -1.085439e+00 1.097323e+00 -4.060921e-01 5.175035e-02 -2.758911e+00 2.789118e+00 < Transition dipole moment: 0 -> 9 1.402589e+00 -5.981383e-01 -9.648707e-02 1.527853e+00 3.565026e+00 -1.520316e+00 -2.452457e-01 3.883415e+00 < Transition dipole moment: 0 -> 10 5.684813e-02 -5.602372e-03 -9.067243e-02 1.071662e-01 1.444936e-01 -1.423981e-02 -2.304664e-01 2.723893e-01 < Transition dipole moment: 0 -> 11 -1.214954e-01 1.680821e-01 -5.932127e-01 6.284218e-01 -3.088105e-01 4.272221e-01 -1.507797e+00 1.597289e+00 < Transition dipole moment: 0 -> 12 1.790148e-01 1.046971e+00 -4.681290e-03 1.062176e+00 4.550104e-01 2.661136e+00 -1.189866e-02 2.699782e+00 < Transition dipole moment: 0 -> 13 -1.140389e-01 -7.267573e-01 3.494434e-02 7.364795e-01 -2.898580e-01 -1.847233e+00 8.881968e-02 1.871945e+00 < Transition dipole moment: 0 -> 14 5.847274e-03 -2.199368e-02 7.289465e-04 2.276936e-02 1.486229e-02 -5.590236e-02 1.852798e-03 5.787395e-02 < Transition dipole moment: 0 -> 15 -4.703766e-03 -2.027703e-02 1.905581e-02 2.822069e-02 -1.195578e-02 -5.153907e-02 4.843506e-02 7.172985e-02 < Transition dipole moment: 0 -> 16 -3.136346e-03 2.592363e-02 3.133911e-03 2.630005e-02 -7.971799e-03 6.589131e-02 7.965608e-03 6.684807e-02 < Transition dipole moment: 0 -> 17 5.714776e-03 -3.897821e-02 1.925711e-02 4.384969e-02 1.452551e-02 -9.907274e-02 4.894671e-02 1.114548e-01 < Transition dipole moment: 0 -> 18 1.209606e-02 4.428754e-02 5.354545e-01 5.374191e-01 3.074513e-02 1.125677e-01 1.360990e+00 1.365983e+00 < Transition dipole moment: 0 -> 19 1.830283e-01 3.811787e-01 -6.835621e-02 4.283330e-01 4.652116e-01 9.688599e-01 -1.737442e-01 1.088714e+00 < Transition dipole moment: 0 -> 20 -4.303971e-01 3.588651e-01 3.919400e-02 5.617491e-01 -1.093960e+00 9.121444e-01 9.962122e-02 1.427824e+00 < Transition dipole moment: 0 -> 21 1.152535e-02 -1.001048e-02 -3.860169e-03 1.574625e-02 2.929453e-02 -2.544412e-02 -9.811573e-03 4.002299e-02 < Transition dipole moment: 0 -> 22 -7.585470e-03 4.048028e-03 5.545132e-03 1.023105e-02 -1.928035e-02 1.028906e-02 1.409432e-02 2.600474e-02 < Transition dipole moment: 0 -> 23 -1.116285e-02 8.645036e-03 9.173401e-05 1.411929e-02 -2.837315e-02 2.197349e-02 2.331646e-04 3.588766e-02 < Transition dipole moment: 0 -> 24 -5.009801e-03 -3.970406e-04 8.012282e-03 9.457928e-03 -1.273365e-02 -1.009177e-03 2.036519e-02 2.403966e-02 < Transition dipole moment: 0 -> 25 -2.626744e-03 1.488610e-02 -1.732595e-02 2.299314e-02 -6.676518e-03 3.783670e-02 -4.403819e-02 5.844274e-02 < Transition dipole moment: 0 -> 26 -1.127249e-03 -1.846622e-03 1.093940e-02 1.115128e-02 -2.865182e-03 -4.693646e-03 2.780518e-02 2.834374e-02 < Transition dipole moment: 0 -> 27 5.970581e-03 7.993532e-03 -4.440248e-03 1.092063e-02 1.517571e-02 2.031754e-02 -1.128599e-02 2.775748e-02 < Transition dipole moment: 0 -> 28 2.808636e-01 -2.425193e-01 -3.627442e-02 3.728482e-01 7.138841e-01 -6.164228e-01 -9.220039e-02 9.476859e-01 < Transition dipole moment: 0 -> 29 1.951803e-02 -1.269985e-02 3.572818e-02 4.264672e-02 4.960990e-02 -3.227981e-02 9.081200e-02 1.083972e-01 < Transition dipole moment: 0 -> 30 -1.406186e-03 1.684071e-02 -4.273910e-01 4.277249e-01 -3.574168e-03 4.280482e-02 -1.086320e+00 1.087169e+00 < Transition dipole moment: 0 -> 31 -1.729710e-01 -2.441105e-01 -2.896929e-02 3.005796e-01 -4.396485e-01 -6.204671e-01 -7.363262e-02 7.639974e-01 < Transition dipole moment: 0 -> 32 -5.046722e-03 3.107298e-02 8.304069e-02 8.880741e-02 -1.282749e-02 7.897965e-02 2.110684e-01 2.257260e-01 < Transition dipole moment: 0 -> 33 -1.296784e-02 -4.577847e-02 2.493785e-01 2.538769e-01 -3.296096e-02 -1.163573e-01 6.338572e-01 6.452909e-01 < Transition dipole moment: 0 -> 34 1.003259e-02 2.482521e-02 4.987063e-01 4.994246e-01 2.550030e-02 6.309941e-02 1.267585e+00 1.269411e+00 < Transition dipole moment: 0 -> 35 3.172793e-02 5.963482e-01 -8.347469e-03 5.972499e-01 8.064437e-02 1.515766e+00 -2.121716e-02 1.518058e+00 < Transition dipole moment: 0 -> 36 3.818440e-03 -1.520771e-03 -3.655893e-03 5.500799e-03 9.705509e-03 -3.865415e-03 -9.292356e-03 1.398164e-02 < Transition dipole moment: 0 -> 37 6.750743e-03 1.213542e-03 -1.531028e-03 7.027749e-03 1.715868e-02 3.084517e-03 -3.891487e-03 1.786276e-02 < Transition dipole moment: 0 -> 38 -1.337268e-03 5.243780e-03 3.600077e-03 6.499697e-03 -3.398998e-03 1.332836e-02 9.150486e-03 1.652059e-02 < Transition dipole moment: 0 -> 39 -5.557505e-03 5.135041e-03 1.094717e-01 1.097329e-01 -1.412577e-02 1.305197e-02 2.782494e-01 2.789133e-01 < Transition dipole moment: 0 -> 40 1.719999e-02 -9.193607e-02 2.769257e-03 9.357217e-02 4.371803e-02 -2.336782e-01 7.038751e-03 2.378368e-01 < Transition dipole moment: 0 -> 41 -1.132600e-01 2.064838e-03 -4.769893e-04 1.132798e-01 -2.878782e-01 5.248295e-03 -1.212386e-03 2.879286e-01 < Transition dipole moment: 0 -> 42 6.425199e-01 -1.430232e-02 -2.198441e-03 6.426828e-01 1.633123e+00 -3.635289e-02 -5.587880e-03 1.633537e+00 < Transition dipole moment: 0 -> 43 4.552570e-01 7.383560e-03 4.592370e-03 4.553400e-01 1.157148e+00 1.876714e-02 1.167264e-02 1.157359e+00 < Transition dipole moment: 0 -> 44 -1.891244e-02 2.687974e-03 1.152148e-01 1.167877e-01 -4.807065e-02 6.832149e-03 2.928470e-01 2.968448e-01 < Transition dipole moment: 0 -> 45 -6.038713e-02 1.177222e-01 -5.399871e-03 1.324171e-01 -1.534888e-01 2.992201e-01 -1.372511e-02 3.365707e-01 < Transition dipole moment: 0 -> 46 4.063389e-03 3.923527e-04 -9.607428e-04 4.193816e-03 1.032811e-02 9.972613e-04 -2.441965e-03 1.065962e-02 < Transition dipole moment: 0 -> 47 -1.189803e-02 -2.660615e-04 1.779447e-04 1.190234e-02 -3.024179e-02 -6.762610e-04 4.522905e-04 3.025274e-02 < Transition dipole moment: 0 -> 48 7.676692e-01 -3.526626e-03 2.423337e-03 7.676811e-01 1.951221e+00 -8.963790e-03 6.159509e-03 1.951251e+00 < Transition dipole moment: 0 -> 49 7.197465e-03 6.055348e-03 2.365784e-03 9.698849e-03 1.829414e-02 1.539116e-02 6.013224e-03 2.465202e-02 < < < ********** DONE: MNDO-CIS ********** < < < Energies: < | kind | [a.u.] | [eV] | < Core kinetic: 2.049507e-05 5.577038e-04 < Core repulsion: 2.207330e+01 6.006498e+02 < Electronic < (inc. core rep.): -1.225093e+01 -3.333674e+02 < Total: -1.225091e+01 -3.333668e+02 < Error: 2.675361e-07 7.280087e-06 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 2.251670e-05 3.778741e-02 -7.901774e-07 1.191532e-05 1.999623e-02 -4.181438e-07 < Atom coordinates: 1 C 2.822849e+00 -2.834226e-02 3.779211e-03 1.493787e+00 -1.499808e-02 1.999872e-03 < Atom coordinates: 2 H -6.614989e-01 1.967522e+00 1.887121e-03 -3.500502e-01 1.041168e+00 9.986213e-04 < Atom coordinates: 3 H -6.956675e-01 -9.836231e-01 -1.738578e+00 -3.681314e-01 -5.205109e-01 -9.200156e-01 < Atom coordinates: 4 H -6.992711e-01 -9.842027e-01 1.703822e+00 -3.700383e-01 -5.208176e-01 9.016235e-01 < Atom coordinates: 5 H 3.499665e+00 9.826922e-01 -1.702142e+00 1.851943e+00 5.200183e-01 -9.007348e-01 < Atom coordinates: 6 H 3.458280e+00 9.902541e-01 1.719718e+00 1.830043e+00 5.240199e-01 9.100357e-01 < Atom coordinates: 7 H 3.514975e+00 -1.965609e+00 -1.634423e-06 1.860045e+00 -1.040156e+00 -8.648994e-07 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.409688e+00 4.008515e-03 9.965584e-04 7.459748e-01 2.121215e-03 5.273560e-04 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04 < < | i-th | atom type | px[a.u.] | py[a.u.] | pz[a.u.] | | px[u] | py[u] | pz[u] | [u] = [(g/Mol)*(angst/fs)] < Atom momenta: 0 C 2.861307e-03 -9.042667e-04 -1.004032e-04 2.384146e-01 -7.534683e-02 -8.365965e-03 < Atom momenta: 1 C -3.081507e-03 4.614219e-04 -3.063848e-05 -2.567625e-01 3.844737e-02 -2.552911e-03 < Atom momenta: 2 H -1.010277e-03 1.369624e-03 -2.776624e-05 -8.418000e-02 1.141221e-01 -2.313585e-03 < Atom momenta: 3 H -6.324882e-04 -2.195617e-04 -3.147249e-04 -5.270125e-02 -1.829469e-02 -2.622404e-02 < Atom momenta: 4 H -7.722371e-04 -3.553655e-04 4.738899e-04 -6.434565e-02 -2.961036e-02 3.948625e-02 < Atom momenta: 5 H 8.668413e-04 3.689041e-04 -7.014862e-04 7.222841e-02 3.073845e-02 -5.845042e-02 < Atom momenta: 6 H 8.683735e-04 4.008875e-04 7.185527e-04 7.235608e-02 3.340343e-02 5.987246e-02 < Atom momenta: 7 H 8.999876e-04 -1.121644e-03 -1.742348e-05 7.499029e-02 -9.345948e-02 -1.451788e-03 < < Time in [fs]: 0.100000 < ========== DONE: MD step 2 < < ========== START: MD step 3 < ********** START: MNDO-SCF ********** < | RMS density | DIIS error | DIIS on/off | damping on/off | < < < < MNDO-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.315565e+00 -3.579863e+01 < Energy of MO: 1 occ -9.011789e-01 -2.452252e+01 < Energy of MO: 2 occ -5.664754e-01 -1.541470e+01 < Energy of MO: 3 occ -5.600738e-01 -1.524051e+01 < Energy of MO: 4 occ -4.863121e-01 -1.323333e+01 < Energy of MO: 5 occ -4.692123e-01 -1.276802e+01 < Energy of MO: 6 occ -4.631343e-01 -1.260263e+01 < Energy of MO: 7 unocc 1.376280e-01 3.745078e+00 < Energy of MO: 8 unocc 1.424998e-01 3.877649e+00 < Energy of MO: 9 unocc 1.581569e-01 4.303702e+00 < Energy of MO: 10 unocc 1.722425e-01 4.686995e+00 < Energy of MO: 11 unocc 1.779969e-01 4.843581e+00 < Energy of MO: 12 unocc 2.129148e-01 5.793753e+00 < Energy of MO: 13 unocc 2.198452e-01 5.982341e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.255205e+01 -3.415614e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.207267e+01 6.006326e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -1.986408e-02 -3.184317e-02 -1.219326e-02 3.946194e-02 -5.048946e-02 -8.093729e-02 -3.099217e-02 1.003023e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 7.791956e-03 -2.056969e-02 1.932768e-03 2.208081e-02 1.980518e-02 -5.228295e-02 4.912608e-03 5.612384e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -2.765604e-02 -1.127348e-02 -1.412603e-02 3.303774e-02 -7.029464e-02 -2.865434e-02 -3.590478e-02 8.397358e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 1.051092e-02 < Mulliken charge(SCF): 0 1 C 4.000000e+00 1.158563e-02 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.420683e-04 < Mulliken charge(SCF): 0 3 H 1.000000e+00 -7.288534e-03 < Mulliken charge(SCF): 0 4 H 1.000000e+00 -5.760960e-03 < Mulliken charge(SCF): 0 5 H 1.000000e+00 -5.526577e-03 < Mulliken charge(SCF): 0 6 H 1.000000e+00 -5.926263e-03 < Mulliken charge(SCF): 0 7 H 1.000000e+00 1.463714e-03 < < | [a.u.] | [Kcal/mol] | < Heats of formation: -2.738286e-02 -1.718300e+01 < < ********** DONE: MNDO-SCF ********** < < < ********** START: MNDO-CIS ********** < ----------- START: Calculation of the CIS matrix ----------- < ----------- DONE: Calculation of the CIS matrix ----------- < < ====== START: Direct-CIS ===== < < ====== DONE: Direct-CIS ===== < < < | i-th | e[a.u.] | e[eV] | dominant eigenvector coefficients (occ. -> vir.) | < Excitation energies: 1 3.010953e-01 8.193286e+00 6.654064e-01 (6 -> 7) < Excitation energies: 2 3.326064e-01 9.050753e+00 5.826017e-01 (5 -> 7) < Excitation energies: 3 3.369307e-01 9.168424e+00 3.897018e-01 (6 -> 10) < Excitation energies: 4 3.393379e-01 9.233928e+00 4.995664e-01 (6 -> 8) < Excitation energies: 5 3.395728e-01 9.240319e+00 3.841511e-01 (6 -> 9) < Excitation energies: 6 3.412180e-01 9.285088e+00 -5.498628e-01 (6 -> 10) < Excitation energies: 7 3.418686e-01 9.302794e+00 5.546913e-01 (5 -> 9) < Excitation energies: 8 3.423184e-01 9.315033e+00 5.950453e-01 (5 -> 7) < Excitation energies: 9 3.479499e-01 9.468273e+00 5.724486e-01 (4 -> 9) < Excitation energies: 10 3.515705e-01 9.566797e+00 -6.608310e-01 (5 -> 11) < Excitation energies: 11 3.553019e-01 9.668335e+00 7.317828e-01 (4 -> 7) < Excitation energies: 12 3.586434e-01 9.759261e+00 -4.570502e-01 (5 -> 9) < Excitation energies: 13 3.590900e-01 9.771414e+00 5.195020e-01 (6 -> 11) < Excitation energies: 14 3.736935e-01 1.016880e+01 8.968568e-01 (4 -> 10) < Excitation energies: 15 3.739996e-01 1.017713e+01 7.636552e-01 (4 -> 11) < Excitation energies: 16 3.933890e-01 1.070474e+01 6.731245e-01 (6 -> 12) < Excitation energies: 17 3.947185e-01 1.074092e+01 6.321956e-01 (5 -> 12) < Excitation energies: 18 4.019942e-01 1.093891e+01 8.509814e-01 (6 -> 13) < Excitation energies: 19 4.068522e-01 1.107110e+01 8.010609e-01 (5 -> 13) < Excitation energies: 20 4.128960e-01 1.123556e+01 -7.989290e-01 (4 -> 13) < Excitation energies: 21 4.332592e-01 1.178968e+01 8.817148e-01 (4 -> 12) < Excitation energies: 22 4.489951e-01 1.221788e+01 6.680907e-01 (3 -> 9) < Excitation energies: 23 4.536545e-01 1.234467e+01 6.164932e-01 (2 -> 9) < Excitation energies: 24 4.593397e-01 1.249937e+01 8.475590e-01 (3 -> 7) < Excitation energies: 25 4.625532e-01 1.258681e+01 7.265669e-01 (3 -> 8) < Excitation energies: 26 4.651287e-01 1.265690e+01 7.653782e-01 (2 -> 7) < Excitation energies: 27 4.720673e-01 1.284571e+01 8.040925e-01 (2 -> 8) < Excitation energies: 28 4.817402e-01 1.310892e+01 9.093247e-01 (3 -> 10) < Excitation energies: 29 4.852009e-01 1.320309e+01 7.021433e-01 (3 -> 11) < Excitation energies: 30 4.907938e-01 1.335529e+01 7.015883e-01 (2 -> 10) < Excitation energies: 31 4.943314e-01 1.345155e+01 9.211809e-01 (2 -> 11) < Excitation energies: 32 5.277537e-01 1.436102e+01 8.143451e-01 (3 -> 13) < Excitation energies: 33 5.343994e-01 1.454187e+01 7.132165e-01 (2 -> 13) < Excitation energies: 34 5.357990e-01 1.457995e+01 8.312759e-01 (3 -> 12) < Excitation energies: 35 5.417852e-01 1.474284e+01 8.994540e-01 (2 -> 12) < Excitation energies: 36 7.737082e-01 2.105384e+01 9.867475e-01 (1 -> 7) < Excitation energies: 37 7.772828e-01 2.115111e+01 9.811822e-01 (1 -> 8) < Excitation energies: 38 7.958980e-01 2.165766e+01 9.737759e-01 (1 -> 9) < Excitation energies: 39 8.068346e-01 2.195526e+01 9.853436e-01 (1 -> 10) < Excitation energies: 40 8.110357e-01 2.206958e+01 9.827450e-01 (1 -> 11) < Excitation energies: 41 8.523878e-01 2.319484e+01 9.442970e-01 (1 -> 13) < Excitation energies: 42 8.578829e-01 2.334437e+01 9.496353e-01 (1 -> 12) < Excitation energies: 43 1.156845e+00 3.147960e+01 8.522354e-01 (0 -> 9) < Excitation energies: 44 1.182142e+00 3.216797e+01 9.879741e-01 (0 -> 7) < Excitation energies: 45 1.187277e+00 3.230771e+01 9.453400e-01 (0 -> 8) < Excitation energies: 46 1.208997e+00 3.289875e+01 9.933214e-01 (0 -> 10) < Excitation energies: 47 1.214371e+00 3.304499e+01 9.923984e-01 (0 -> 11) < Excitation energies: 48 1.251848e+00 3.406479e+01 8.965468e-01 (0 -> 13) < Excitation energies: 49 1.264409e+00 3.440659e+01 9.869609e-01 (0 -> 12) < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total dipole moment: 0 -1.986408e-02 -3.184317e-02 -1.219326e-02 3.946194e-02 -5.048946e-02 -8.093729e-02 -3.099217e-02 1.003023e-01 < Total dipole moment: 1 -5.932906e-03 -2.763008e-02 -7.681604e-03 2.928528e-02 -1.507995e-02 -7.022867e-02 -1.952469e-02 7.443578e-02 < Total dipole moment: 2 3.400266e-03 -2.394214e-02 -5.297439e-03 2.475582e-02 8.642616e-03 -6.085486e-02 -1.346475e-02 6.292303e-02 < Total dipole moment: 3 3.649541e-02 -1.856333e-02 2.106781e-03 4.099940e-02 9.276209e-02 -4.718330e-02 5.354903e-03 1.042101e-01 < Total dipole moment: 4 3.708114e-02 -2.090488e-02 4.139034e-04 4.256990e-02 9.425089e-02 -5.313492e-02 1.052038e-03 1.082019e-01 < Total dipole moment: 5 1.425568e-02 -2.219969e-02 -2.430333e-03 2.649448e-02 3.623433e-02 -5.642601e-02 -6.177292e-03 6.734226e-02 < Total dipole moment: 6 2.672856e-02 -1.909700e-02 -1.514378e-03 3.288471e-02 6.793723e-02 -4.853973e-02 -3.849165e-03 8.358462e-02 < Total dipole moment: 7 -8.124499e-03 -2.946034e-02 -7.680429e-03 3.151044e-02 -2.065042e-02 -7.488072e-02 -1.952171e-02 8.009157e-02 < Total dipole moment: 8 -3.674189e-02 -2.817737e-02 -1.259221e-02 4.798431e-02 -9.338859e-02 -7.161974e-02 -3.200622e-02 1.219640e-01 < Total dipole moment: 9 3.532871e-03 -3.384934e-02 -1.429813e-02 3.691471e-02 8.979664e-03 -8.603645e-02 -3.634224e-02 9.382784e-02 < Total dipole moment: 10 -4.583959e-02 -3.416666e-02 -8.721505e-03 5.783332e-02 -1.165126e-01 -8.684301e-02 -2.216786e-02 1.469977e-01 < Total dipole moment: 11 -1.787136e-02 -3.002550e-02 -1.313843e-02 3.733007e-02 -4.542447e-02 -7.631722e-02 -3.339456e-02 9.488360e-02 < Total dipole moment: 12 -4.089533e-03 -2.905265e-02 -7.077632e-03 3.018069e-02 -1.039456e-02 -7.384449e-02 -1.798955e-02 7.671167e-02 < Total dipole moment: 13 1.090239e-02 -2.677476e-02 -3.842200e-03 2.916354e-02 2.771111e-02 -6.805466e-02 -9.765900e-03 7.412635e-02 < Total dipole moment: 14 2.080127e-02 -2.665063e-02 -2.040543e-02 3.948836e-02 5.287156e-02 -6.773916e-02 -5.186544e-02 1.003694e-01 < Total dipole moment: 15 -1.969776e-02 -4.405953e-02 -8.472896e-03 4.900034e-02 -5.006671e-02 -1.119882e-01 -2.153596e-02 1.245465e-01 < Total dipole moment: 16 -1.889232e-02 -1.606511e-02 8.083541e-03 2.608355e-02 -4.801951e-02 -4.083345e-02 2.054632e-02 6.629777e-02 < Total dipole moment: 17 -4.632107e-02 -1.649304e-02 -6.956600e-03 4.965940e-02 -1.177364e-01 -4.192113e-02 -1.768192e-02 1.262216e-01 < Total dipole moment: 18 1.235347e-01 1.037244e-03 1.501696e-02 1.244484e-01 3.139939e-01 2.636411e-03 3.816930e-02 3.163163e-01 < Total dipole moment: 19 3.084242e-02 -1.464242e-02 -3.389964e-03 3.430958e-02 7.839364e-02 -3.721732e-02 -8.616431e-03 8.720627e-02 < Total dipole moment: 20 3.621084e-02 -2.364011e-02 -1.137087e-02 4.471439e-02 9.203878e-02 -6.008719e-02 -2.890189e-02 1.136527e-01 < Total dipole moment: 21 -9.682435e-02 -1.528566e-02 -9.046514e-03 9.844006e-02 -2.461030e-01 -3.885227e-02 -2.299395e-02 2.502097e-01 < Total dipole moment: 22 -7.066975e-02 -4.919017e-02 -6.049365e-03 8.631617e-02 -1.796246e-01 -1.250290e-01 -1.537595e-02 2.193939e-01 < Total dipole moment: 23 -6.237570e-03 -2.325411e-02 -2.125447e-02 3.211563e-02 -1.585432e-02 -5.910607e-02 -5.402348e-02 8.162980e-02 < Total dipole moment: 24 -1.326650e-01 -5.953418e-02 -2.488519e-02 1.475249e-01 -3.372009e-01 -1.513208e-01 -6.325186e-02 3.749709e-01 < Total dipole moment: 25 -7.625230e-02 -5.849665e-02 -1.700791e-02 9.759887e-02 -1.938140e-01 -1.486837e-01 -4.322981e-02 2.480716e-01 < Total dipole moment: 26 -7.276275e-02 -3.994210e-02 -3.268316e-02 8.920750e-02 -1.849445e-01 -1.015227e-01 -8.307233e-02 2.267429e-01 < Total dipole moment: 27 -1.267889e-02 -3.240123e-02 -2.581407e-02 4.332390e-02 -3.222654e-02 -8.235572e-02 -6.561283e-02 1.101184e-01 < Total dipole moment: 28 -5.902101e-02 -5.113402e-02 -1.775502e-02 8.008376e-02 -1.500165e-01 -1.299697e-01 -4.512877e-02 2.035527e-01 < Total dipole moment: 29 -5.016344e-02 -5.017797e-02 -1.864507e-02 7.336102e-02 -1.275028e-01 -1.275397e-01 -4.739105e-02 1.864651e-01 < Total dipole moment: 30 -3.024701e-02 -4.271301e-02 -1.990133e-02 5.599416e-02 -7.688024e-02 -1.085657e-01 -5.058416e-02 1.423230e-01 < Total dipole moment: 31 -2.396661e-02 -4.155174e-02 -2.074381e-02 5.226137e-02 -6.091705e-02 -1.056140e-01 -5.272551e-02 1.328352e-01 < Total dipole moment: 32 -3.992019e-02 -4.275822e-02 -3.179248e-03 5.858322e-02 -1.014670e-01 -1.086806e-01 -8.080843e-03 1.489037e-01 < Total dipole moment: 33 -1.402242e-02 -1.499882e-02 -1.603143e-02 2.604994e-02 -3.564145e-02 -3.812321e-02 -4.074783e-02 6.621236e-02 < Total dipole moment: 34 -1.317774e-01 -3.485518e-02 -7.570546e-03 1.365191e-01 -3.349447e-01 -8.859304e-02 -1.924241e-02 3.469970e-01 < Total dipole moment: 35 -7.898448e-02 -4.837545e-03 -1.979209e-02 8.157007e-02 -2.007586e-01 -1.229582e-02 -5.030650e-02 2.073305e-01 < Total dipole moment: 36 -7.218931e-02 -5.787618e-02 -3.658937e-02 9.949739e-02 -1.834870e-01 -1.471066e-01 -9.300092e-02 2.528972e-01 < Total dipole moment: 37 1.059971e-02 -5.801367e-02 -2.171795e-02 6.284591e-02 2.694178e-02 -1.474561e-01 -5.520154e-02 1.597384e-01 < Total dipole moment: 38 1.994601e-02 -4.710307e-02 -1.506244e-02 5.332373e-02 5.069771e-02 -1.197241e-01 -3.828492e-02 1.355354e-01 < Total dipole moment: 39 5.893141e-02 -3.502992e-02 -2.304315e-02 7.232560e-02 1.497887e-01 -8.903719e-02 -5.856986e-02 1.838334e-01 < Total dipole moment: 40 -5.511865e-03 -6.503818e-02 -1.134233e-02 6.624948e-02 -1.400977e-02 -1.653106e-01 -2.882933e-02 1.683894e-01 < Total dipole moment: 41 7.806251e-02 -3.113874e-02 -1.161271e-02 8.484239e-02 1.984152e-01 -7.914679e-02 -2.951656e-02 2.156479e-01 < Total dipole moment: 42 -7.234252e-02 -2.719948e-02 -1.235583e-02 7.826824e-02 -1.838764e-01 -6.913419e-02 -3.140539e-02 1.989381e-01 < Total dipole moment: 43 -2.642548e-02 -5.902905e-02 -2.223642e-02 6.839001e-02 -6.716688e-02 -1.500369e-01 -5.651936e-02 1.738301e-01 < Total dipole moment: 44 -1.284833e-01 -7.167438e-02 -4.380716e-02 1.535065e-01 -3.265720e-01 -1.821781e-01 -1.113467e-01 3.901746e-01 < Total dipole moment: 45 -4.403099e-02 -7.076583e-02 -2.834811e-02 8.803491e-02 -1.119156e-01 -1.798688e-01 -7.205371e-02 2.237625e-01 < Total dipole moment: 46 4.607581e-03 -4.841739e-02 -3.018656e-02 5.724249e-02 1.171130e-02 -1.230648e-01 -7.672660e-02 1.454959e-01 < Total dipole moment: 47 -6.124123e-02 -7.899810e-02 -1.827891e-02 1.016135e-01 -1.556597e-01 -2.007932e-01 -4.646035e-02 2.582758e-01 < Total dipole moment: 48 2.151067e-02 -4.736826e-02 -1.921907e-02 5.546020e-02 5.467468e-02 -1.203981e-01 -4.885002e-02 1.409658e-01 < Total dipole moment: 49 -1.399032e-01 -4.007748e-02 -1.941428e-02 1.468197e-01 -3.555985e-01 -1.018668e-01 -4.934619e-02 3.731785e-01 < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic dipole moment: 0 7.791956e-03 -2.056969e-02 1.932768e-03 2.208081e-02 1.980518e-02 -5.228295e-02 4.912608e-03 5.612384e-02 < Electronic dipole moment: 1 2.172313e-02 -1.635660e-02 6.444421e-03 2.794572e-02 5.521470e-02 -4.157433e-02 1.638009e-02 7.103095e-02 < Electronic dipole moment: 2 3.105630e-02 -1.266865e-02 8.828586e-03 3.468332e-02 7.893726e-02 -3.220051e-02 2.244003e-02 8.815622e-02 < Electronic dipole moment: 3 6.415144e-02 -7.289852e-03 1.623281e-02 6.657367e-02 1.630567e-01 -1.852896e-02 4.125969e-02 1.692134e-01 < Electronic dipole moment: 4 6.473718e-02 -9.631399e-03 1.453993e-02 6.704533e-02 1.645455e-01 -2.448058e-02 3.695682e-02 1.704123e-01 < Electronic dipole moment: 5 4.191172e-02 -1.092621e-02 1.169569e-02 4.486383e-02 1.065290e-01 -2.777167e-02 2.972749e-02 1.140325e-01 < Electronic dipole moment: 6 5.438459e-02 -7.823513e-03 1.261165e-02 5.637327e-02 1.382319e-01 -1.988539e-02 3.205562e-02 1.432866e-01 < Electronic dipole moment: 7 1.953154e-02 -1.818685e-02 6.445597e-03 2.745521e-02 4.964422e-02 -4.622638e-02 1.638308e-02 6.978418e-02 < Electronic dipole moment: 8 -9.085854e-03 -1.690388e-02 1.533812e-03 1.925218e-02 -2.309394e-02 -4.296540e-02 3.898562e-03 4.893418e-02 < Electronic dipole moment: 9 3.118891e-02 -2.257586e-02 -1.721096e-04 3.850256e-02 7.927431e-02 -5.738211e-02 -4.374590e-04 9.786375e-02 < Electronic dipole moment: 10 -1.818355e-02 -2.289318e-02 5.404520e-03 2.973126e-02 -4.621799e-02 -5.818867e-02 1.373692e-02 7.556935e-02 < Electronic dipole moment: 11 9.784676e-03 -1.875202e-02 9.875959e-04 2.117436e-02 2.487017e-02 -4.766288e-02 2.510219e-03 5.381986e-02 < Electronic dipole moment: 12 2.356650e-02 -1.777917e-02 7.048394e-03 3.035060e-02 5.990009e-02 -4.519015e-02 1.791523e-02 7.714354e-02 < Electronic dipole moment: 13 3.855842e-02 -1.550128e-02 1.028383e-02 4.281120e-02 9.800576e-02 -3.940032e-02 2.613888e-02 1.088152e-01 < Electronic dipole moment: 14 4.845731e-02 -1.537715e-02 -6.279404e-03 5.122497e-02 1.231662e-01 -3.908482e-02 -1.596066e-02 1.302009e-01 < Electronic dipole moment: 15 7.958280e-03 -3.278604e-02 5.653129e-03 3.420843e-02 2.022793e-02 -8.333383e-02 1.436882e-02 8.694918e-02 < Electronic dipole moment: 16 8.763711e-03 -4.791628e-03 2.220957e-02 2.435215e-02 2.227514e-02 -1.217911e-02 5.645110e-02 6.189700e-02 < Electronic dipole moment: 17 -1.866503e-02 -5.219557e-03 7.169425e-03 2.066465e-02 -4.744179e-02 -1.326679e-02 1.822286e-02 5.252432e-02 < Electronic dipole moment: 18 1.511907e-01 1.231073e-02 2.914298e-02 1.544652e-01 3.842886e-01 3.129075e-02 7.407408e-02 3.926115e-01 < Electronic dipole moment: 19 5.849846e-02 -3.368936e-03 1.073606e-02 5.957082e-02 1.486883e-01 -8.562984e-03 2.728835e-02 1.514139e-01 < Electronic dipole moment: 20 6.386687e-02 -1.236663e-02 2.755151e-03 6.511146e-02 1.623334e-01 -3.143285e-02 7.002896e-03 1.654968e-01 < Electronic dipole moment: 21 -6.916832e-02 -4.012172e-03 5.079512e-03 6.947053e-02 -1.758084e-01 -1.019793e-02 1.291083e-02 1.765765e-01 < Electronic dipole moment: 22 -4.301371e-02 -3.791669e-02 8.076660e-03 5.790584e-02 -1.093300e-01 -9.637462e-02 2.052883e-02 1.471820e-01 < Electronic dipole moment: 23 2.141847e-02 -1.198063e-02 -7.128445e-03 2.555584e-02 5.444032e-02 -3.045173e-02 -1.811870e-02 6.495648e-02 < Electronic dipole moment: 24 -1.050090e-01 -4.826069e-02 -1.075917e-02 1.160678e-01 -2.669062e-01 -1.226665e-01 -2.734708e-02 2.950150e-01 < Electronic dipole moment: 25 -4.859626e-02 -4.722317e-02 -2.881886e-03 6.782278e-02 -1.235194e-01 -1.200293e-01 -7.325025e-03 1.723883e-01 < Electronic dipole moment: 26 -4.510672e-02 -2.866861e-02 -1.855714e-02 5.657626e-02 -1.146499e-01 -7.286836e-02 -4.716755e-02 1.438025e-01 < Electronic dipole moment: 27 1.497714e-02 -2.112774e-02 -1.168804e-02 2.841314e-02 3.806811e-02 -5.370138e-02 -2.970805e-02 7.221902e-02 < Electronic dipole moment: 28 -3.136497e-02 -3.986054e-02 -3.628995e-03 5.085070e-02 -7.972183e-02 -1.013154e-01 -9.223987e-03 1.292496e-01 < Electronic dipole moment: 29 -2.250741e-02 -3.890449e-02 -4.519044e-03 4.517261e-02 -5.720813e-02 -9.888537e-02 -1.148627e-02 1.148173e-01 < Electronic dipole moment: 30 -2.590972e-03 -3.143953e-02 -5.775309e-03 3.207041e-02 -6.585595e-03 -7.991133e-02 -1.467937e-02 8.151487e-02 < Electronic dipole moment: 31 3.689430e-03 -3.027825e-02 -6.617781e-03 3.121185e-02 9.377598e-03 -7.695966e-02 -1.682072e-02 7.933262e-02 < Electronic dipole moment: 32 -1.226415e-02 -3.148474e-02 1.094678e-02 3.551802e-02 -3.117237e-02 -8.002623e-02 2.782394e-02 9.027783e-02 < Electronic dipole moment: 33 1.363361e-02 -3.725339e-03 -1.905400e-03 1.426128e-02 3.465320e-02 -9.468868e-03 -4.843045e-03 3.624857e-02 < Electronic dipole moment: 34 -1.041213e-01 -2.358170e-02 6.555480e-03 1.069594e-01 -2.646501e-01 -5.993870e-02 1.666237e-02 2.718638e-01 < Electronic dipole moment: 35 -5.132844e-02 6.435938e-03 -5.666069e-03 5.203974e-02 -1.304639e-01 1.635853e-02 -1.440171e-02 1.322719e-01 < Electronic dipole moment: 36 -4.453327e-02 -4.660270e-02 -2.246334e-02 6.826145e-02 -1.131923e-01 -1.184523e-01 -5.709613e-02 1.735033e-01 < Electronic dipole moment: 37 3.825574e-02 -4.674018e-02 -7.591927e-03 6.087515e-02 9.723642e-02 -1.188017e-01 -1.929676e-02 1.547292e-01 < Electronic dipole moment: 38 4.760205e-02 -3.582959e-02 -9.364181e-04 5.958684e-02 1.209924e-01 -9.106974e-02 -2.380138e-03 1.514547e-01 < Electronic dipole moment: 39 8.658744e-02 -2.375644e-02 -8.917124e-03 9.022898e-02 2.200834e-01 -6.038285e-02 -2.266507e-02 2.293392e-01 < Electronic dipole moment: 40 2.214417e-02 -5.376470e-02 2.783698e-03 5.821302e-02 5.628488e-02 -1.366563e-01 7.075456e-03 1.479628e-01 < Electronic dipole moment: 41 1.057185e-01 -1.986525e-02 2.513318e-03 1.075981e-01 2.687098e-01 -5.049245e-02 6.388220e-03 2.734872e-01 < Electronic dipole moment: 42 -4.468648e-02 -1.592600e-02 1.770198e-03 4.747265e-02 -1.135817e-01 -4.047985e-02 4.499394e-03 1.206635e-01 < Electronic dipole moment: 43 1.230556e-03 -4.775557e-02 -8.110397e-03 4.845500e-02 3.127763e-03 -1.213826e-01 -2.061458e-02 1.231604e-01 < Electronic dipole moment: 44 -1.008273e-01 -6.040090e-02 -2.968114e-02 1.212245e-01 -2.562774e-01 -1.535238e-01 -7.544195e-02 3.081220e-01 < Electronic dipole moment: 45 -1.637495e-02 -5.949235e-02 -1.422208e-02 6.332255e-02 -4.162098e-02 -1.512145e-01 -3.614893e-02 1.609499e-01 < Electronic dipole moment: 46 3.226362e-02 -3.714391e-02 -1.606054e-02 5.175473e-02 8.200595e-02 -9.441042e-02 -4.082182e-02 1.315474e-01 < Electronic dipole moment: 47 -3.358519e-02 -6.772461e-02 -4.152880e-03 7.570888e-02 -8.536506e-02 -1.721388e-01 -1.055557e-02 1.924328e-01 < Electronic dipole moment: 48 4.916671e-02 -3.609477e-02 -5.093046e-03 6.120569e-02 1.249693e-01 -9.174378e-02 -1.294524e-02 1.555694e-01 < Electronic dipole moment: 49 -1.122471e-01 -2.880399e-02 -5.288255e-03 1.160045e-01 -2.853038e-01 -7.321246e-02 -1.344141e-02 2.948542e-01 < < | from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Transition dipole moment: 0 -> 1 -2.371075e-01 -2.253536e-01 -4.334319e-02 3.299740e-01 -6.026672e-01 -5.727919e-01 -1.101674e-01 8.387105e-01 < Transition dipole moment: 0 -> 2 -4.828874e-02 -3.169802e-02 -5.113921e-02 7.714782e-02 -1.227378e-01 -8.056833e-02 -1.299829e-01 1.960902e-01 < Transition dipole moment: 0 -> 3 2.721627e-01 2.688909e-01 7.460589e-01 8.384383e-01 6.917688e-01 6.834527e-01 1.896293e+00 2.131098e+00 < Transition dipole moment: 0 -> 4 3.890871e-01 5.752886e-01 -5.648527e-01 8.952118e-01 9.889608e-01 1.462238e+00 -1.435713e+00 2.275402e+00 < Transition dipole moment: 0 -> 5 4.903614e-01 4.245854e-01 9.253117e-02 6.552016e-01 1.246375e+00 1.079189e+00 2.351908e-01 1.665357e+00 < Transition dipole moment: 0 -> 6 3.321920e-01 3.750069e-01 -2.527531e-01 5.611291e-01 8.443481e-01 9.531726e-01 -6.424344e-01 1.426248e+00 < Transition dipole moment: 0 -> 7 6.887810e-02 -3.951535e-01 -7.001816e-01 8.069355e-01 1.750707e-01 -1.004380e+00 -1.779685e+00 2.051026e+00 < Transition dipole moment: 0 -> 8 -1.615854e-01 2.208335e-02 -1.078280e+00 1.090543e+00 -4.107093e-01 5.613029e-02 -2.740714e+00 2.771885e+00 < Transition dipole moment: 0 -> 9 1.403973e+00 -5.969431e-01 -9.631095e-02 1.528646e+00 3.568544e+00 -1.517278e+00 -2.447981e-01 3.885430e+00 < Transition dipole moment: 0 -> 10 5.707607e-02 -6.053251e-03 -9.058565e-02 1.072384e-01 1.450729e-01 -1.538583e-02 -2.302458e-01 2.725729e-01 < Transition dipole moment: 0 -> 11 -1.215390e-01 1.684732e-01 -5.940653e-01 6.293397e-01 -3.089215e-01 4.282162e-01 -1.509964e+00 1.599622e+00 < Transition dipole moment: 0 -> 12 1.784741e-01 1.040110e+00 -4.086835e-03 1.055319e+00 4.536359e-01 2.643696e+00 -1.038770e-02 2.682354e+00 < Transition dipole moment: 0 -> 13 -1.159544e-01 -7.360878e-01 3.493536e-02 7.459833e-01 -2.947268e-01 -1.870949e+00 8.879686e-02 1.896101e+00 < Transition dipole moment: 0 -> 14 5.839395e-03 -2.203087e-02 7.281383e-04 2.280325e-02 1.484226e-02 -5.599690e-02 1.850743e-03 5.796008e-02 < Transition dipole moment: 0 -> 15 -4.691332e-03 -2.022269e-02 1.907470e-02 2.819238e-02 -1.192418e-02 -5.140097e-02 4.848306e-02 7.165789e-02 < Transition dipole moment: 0 -> 16 -3.126838e-03 2.588194e-02 3.145768e-03 2.625925e-02 -7.947632e-03 6.578535e-02 7.995746e-03 6.674436e-02 < Transition dipole moment: 0 -> 17 5.711916e-03 -3.891730e-02 1.923822e-02 4.378688e-02 1.451825e-02 -9.891792e-02 4.889869e-02 1.112952e-01 < Transition dipole moment: 0 -> 18 1.199478e-02 4.425001e-02 5.353468e-01 5.373064e-01 3.048770e-02 1.124723e-01 1.360716e+00 1.365697e+00 < Transition dipole moment: 0 -> 19 1.825634e-01 3.814476e-01 -6.818810e-02 4.283471e-01 4.640299e-01 9.695432e-01 -1.733169e-01 1.088750e+00 < Transition dipole moment: 0 -> 20 -4.306892e-01 3.582801e-01 3.920814e-02 5.616005e-01 -1.094703e+00 9.106573e-01 9.965716e-02 1.427446e+00 < Transition dipole moment: 0 -> 21 1.150101e-02 -9.985226e-03 -3.856874e-03 1.571157e-02 2.923265e-02 -2.537992e-02 -9.803198e-03 3.993483e-02 < Transition dipole moment: 0 -> 22 -7.581379e-03 4.043681e-03 5.521401e-03 1.021345e-02 -1.926995e-02 1.027801e-02 1.403400e-02 2.596000e-02 < Transition dipole moment: 0 -> 23 -1.115702e-02 8.629826e-03 8.752693e-05 1.410534e-02 -2.835832e-02 2.193483e-02 2.224713e-04 3.585220e-02 < Transition dipole moment: 0 -> 24 -5.007656e-03 -4.092838e-04 8.001266e-03 9.447983e-03 -1.272819e-02 -1.040296e-03 2.033719e-02 2.401438e-02 < Transition dipole moment: 0 -> 25 -2.621365e-03 1.488015e-02 -1.731713e-02 2.298202e-02 -6.662847e-03 3.782157e-02 -4.401576e-02 5.841448e-02 < Transition dipole moment: 0 -> 26 -1.127386e-03 -1.854382e-03 1.091710e-02 1.113071e-02 -2.865530e-03 -4.713370e-03 2.774849e-02 2.829145e-02 < Transition dipole moment: 0 -> 27 5.968253e-03 7.971466e-03 -4.434988e-03 1.090108e-02 1.516979e-02 2.026145e-02 -1.127262e-02 2.770777e-02 < Transition dipole moment: 0 -> 28 2.809050e-01 -2.425093e-01 -3.624038e-02 3.728696e-01 7.139894e-01 -6.163972e-01 -9.211386e-02 9.477401e-01 < Transition dipole moment: 0 -> 29 1.953785e-02 -1.270498e-02 3.565710e-02 4.259780e-02 4.966026e-02 -3.229284e-02 9.063133e-02 1.082728e-01 < Transition dipole moment: 0 -> 30 -1.401754e-03 1.682089e-02 -4.274070e-01 4.277402e-01 -3.562903e-03 4.275446e-02 -1.086360e+00 1.087207e+00 < Transition dipole moment: 0 -> 31 -1.729583e-01 -2.442495e-01 -2.894118e-02 3.006825e-01 -4.396162e-01 -6.208204e-01 -7.356117e-02 7.642589e-01 < Transition dipole moment: 0 -> 32 -5.045526e-03 3.106492e-02 8.296798e-02 8.873653e-02 -1.282445e-02 7.895918e-02 2.108836e-01 2.255458e-01 < Transition dipole moment: 0 -> 33 -1.297798e-02 -4.576221e-02 2.483969e-01 2.529103e-01 -3.298674e-02 -1.163160e-01 6.313621e-01 6.428340e-01 < Transition dipole moment: 0 -> 34 9.996846e-03 2.465913e-02 4.992451e-01 4.999537e-01 2.540945e-02 6.267728e-02 1.268955e+00 1.270756e+00 < Transition dipole moment: 0 -> 35 3.171014e-02 5.963555e-01 -8.304635e-03 5.972558e-01 8.059915e-02 1.515785e+00 -2.110828e-02 1.518073e+00 < Transition dipole moment: 0 -> 36 3.813547e-03 -1.519830e-03 -3.648201e-03 5.492030e-03 9.693072e-03 -3.863023e-03 -9.272803e-03 1.395935e-02 < Transition dipole moment: 0 -> 37 6.741703e-03 1.214486e-03 -1.530652e-03 7.019147e-03 1.713570e-02 3.086915e-03 -3.890531e-03 1.784090e-02 < Transition dipole moment: 0 -> 38 -1.335724e-03 5.245643e-03 3.600081e-03 6.500885e-03 -3.395072e-03 1.333310e-02 9.150494e-03 1.652361e-02 < Transition dipole moment: 0 -> 39 -5.550595e-03 5.129405e-03 1.094374e-01 1.096981e-01 -1.410821e-02 1.303765e-02 2.781623e-01 2.788248e-01 < Transition dipole moment: 0 -> 40 1.715960e-02 -9.191026e-02 2.764970e-03 9.353926e-02 4.361536e-02 -2.336126e-01 7.027854e-03 2.377531e-01 < Transition dipole moment: 0 -> 41 -1.130944e-01 2.057090e-03 -4.787434e-04 1.131141e-01 -2.874573e-01 5.228603e-03 -1.216845e-03 2.875074e-01 < Transition dipole moment: 0 -> 42 6.425212e-01 -1.428966e-02 -2.196573e-03 6.426838e-01 1.633126e+00 -3.632069e-02 -5.583133e-03 1.633540e+00 < Transition dipole moment: 0 -> 43 4.552042e-01 7.389876e-03 4.594167e-03 4.552874e-01 1.157014e+00 1.878320e-02 1.167721e-02 1.157225e+00 < Transition dipole moment: 0 -> 44 -1.890494e-02 2.680556e-03 1.152119e-01 1.167834e-01 -4.805158e-02 6.813295e-03 2.928396e-01 2.968340e-01 < Transition dipole moment: 0 -> 45 -6.034601e-02 1.177182e-01 -5.393748e-03 1.323946e-01 -1.533843e-01 2.992100e-01 -1.370954e-02 3.365135e-01 < Transition dipole moment: 0 -> 46 4.054016e-03 3.906134e-04 -9.642454e-04 4.185379e-03 1.030428e-02 9.928403e-04 -2.450868e-03 1.063817e-02 < Transition dipole moment: 0 -> 47 -1.186260e-02 -2.678002e-04 1.783285e-04 1.186696e-02 -3.015172e-02 -6.806804e-04 4.532660e-04 3.016281e-02 < Transition dipole moment: 0 -> 48 7.676622e-01 -3.526475e-03 2.424063e-03 7.676741e-01 1.951203e+00 -8.963408e-03 6.161356e-03 1.951233e+00 < Transition dipole moment: 0 -> 49 7.170507e-03 6.049792e-03 2.363207e-03 9.674756e-03 1.822562e-02 1.537704e-02 6.006674e-03 2.459078e-02 < < < ********** DONE: MNDO-CIS ********** < < < Energies: < | kind | [a.u.] | [eV] | < Core kinetic: 4.605663e-05 1.253275e-03 < Core repulsion: 2.207267e+01 6.006326e+02 < Electronic < (inc. core rep.): -1.225095e+01 -3.333681e+02 < Total: -1.225091e+01 -3.333668e+02 < Error: 2.198940e-07 5.983667e-06 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 5.065673e-05 3.777851e-02 -1.777569e-06 2.680639e-05 1.999153e-02 -9.406488e-07 < Atom coordinates: 1 C 2.822818e+00 -2.833772e-02 3.778910e-03 1.493771e+00 -1.499568e-02 1.999713e-03 < Atom coordinates: 2 H -6.616174e-01 1.967683e+00 1.883866e-03 -3.501128e-01 1.041253e+00 9.968990e-04 < Atom coordinates: 3 H -6.957417e-01 -9.836488e-01 -1.738614e+00 -3.681706e-01 -5.205245e-01 -9.200352e-01 < Atom coordinates: 4 H -6.993617e-01 -9.842444e-01 1.703877e+00 -3.700862e-01 -5.208397e-01 9.016529e-01 < Atom coordinates: 5 H 3.499767e+00 9.827355e-01 -1.702224e+00 1.851997e+00 5.200412e-01 -9.007783e-01 < Atom coordinates: 6 H 3.458382e+00 9.903011e-01 1.719802e+00 1.830097e+00 5.240448e-01 9.100803e-01 < Atom coordinates: 7 H 3.515081e+00 -1.965741e+00 -3.677035e-06 1.860101e+00 -1.040225e+00 -1.945803e-06 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.409688e+00 4.008515e-03 9.965586e-04 7.459748e-01 2.121215e-03 5.273561e-04 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04 < < | i-th | atom type | px[a.u.] | py[a.u.] | pz[a.u.] | | px[u] | py[u] | pz[u] | [u] = [(g/Mol)*(angst/fs)] < Atom momenta: 0 C 4.290979e-03 -1.355506e-03 -1.505490e-04 3.575402e-01 -1.129458e-01 -1.254430e-02 < Atom momenta: 1 C -4.621190e-03 6.918095e-04 -4.589674e-05 -3.850546e-01 5.764412e-02 -3.824285e-03 < Atom momenta: 2 H -1.514661e-03 2.052529e-03 -4.162049e-05 -1.262071e-01 1.710243e-01 -3.467973e-03 < Atom momenta: 3 H -9.484782e-04 -3.289458e-04 -4.714879e-04 -7.903070e-02 -2.740898e-02 -3.928611e-02 < Atom momenta: 4 H -1.157999e-03 -5.325334e-04 7.101111e-04 -9.648874e-02 -4.437264e-02 5.916908e-02 < Atom momenta: 5 H 1.299838e-03 5.527927e-04 -1.051253e-03 1.083073e-01 4.606073e-02 -8.759427e-02 < Atom momenta: 6 H 1.302163e-03 6.007450e-04 1.076825e-03 1.085010e-01 5.005629e-02 8.972504e-02 < Atom momenta: 7 H 1.349348e-03 -1.680890e-03 -2.612927e-05 1.124327e-01 -1.400580e-01 -2.177187e-03 < < Time in [fs]: 0.150000 < ========== DONE: MD step 3 < < ========== START: MD step 4 < ********** START: MNDO-SCF ********** < | RMS density | DIIS error | DIIS on/off | damping on/off | < < < < MNDO-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.315515e+00 -3.579728e+01 < Energy of MO: 1 occ -9.011272e-01 -2.452111e+01 < Energy of MO: 2 occ -5.664476e-01 -1.541395e+01 < Energy of MO: 3 occ -5.600549e-01 -1.523999e+01 < Energy of MO: 4 occ -4.863214e-01 -1.323358e+01 < Energy of MO: 5 occ -4.691908e-01 -1.276743e+01 < Energy of MO: 6 occ -4.631158e-01 -1.260212e+01 < Energy of MO: 7 unocc 1.376045e-01 3.744438e+00 < Energy of MO: 8 unocc 1.424707e-01 3.876857e+00 < Energy of MO: 9 unocc 1.581559e-01 4.303677e+00 < Energy of MO: 10 unocc 1.722278e-01 4.686594e+00 < Energy of MO: 11 unocc 1.779755e-01 4.842998e+00 < Energy of MO: 12 unocc 2.128820e-01 5.792860e+00 < Energy of MO: 13 unocc 2.198193e-01 5.981635e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.255206e+01 -3.415617e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.207178e+01 6.006086e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -1.979066e-02 -3.177846e-02 -1.216642e-02 3.936449e-02 -5.030285e-02 -8.077281e-02 -3.092396e-02 1.000546e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 7.841370e-03 -2.055321e-02 1.945326e-03 2.208407e-02 1.993078e-02 -5.224107e-02 4.944527e-03 5.613211e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -2.763203e-02 -1.122525e-02 -1.411175e-02 3.299510e-02 -7.023363e-02 -2.853174e-02 -3.586849e-02 8.386520e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 1.051205e-02 < Mulliken charge(SCF): 0 1 C 4.000000e+00 1.158551e-02 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.400873e-04 < Mulliken charge(SCF): 0 3 H 1.000000e+00 -7.287295e-03 < Mulliken charge(SCF): 0 4 H 1.000000e+00 -5.760019e-03 < Mulliken charge(SCF): 0 5 H 1.000000e+00 -5.526350e-03 < Mulliken charge(SCF): 0 6 H 1.000000e+00 -5.926087e-03 < Mulliken charge(SCF): 0 7 H 1.000000e+00 1.462105e-03 < < | [a.u.] | [Kcal/mol] | < Heats of formation: -2.739430e-02 -1.719018e+01 < < ********** DONE: MNDO-SCF ********** < < < ********** START: MNDO-CIS ********** < ----------- START: Calculation of the CIS matrix ----------- < ----------- DONE: Calculation of the CIS matrix ----------- < < ====== START: Direct-CIS ===== < < ====== DONE: Direct-CIS ===== < < < | i-th | e[a.u.] | e[eV] | dominant eigenvector coefficients (occ. -> vir.) | < Excitation energies: 1 3.010710e-01 8.192625e+00 6.654249e-01 (6 -> 7) < Excitation energies: 2 3.325904e-01 9.050319e+00 5.828459e-01 (5 -> 7) < Excitation energies: 3 3.369133e-01 9.167951e+00 3.889665e-01 (6 -> 10) < Excitation energies: 4 3.393148e-01 9.233299e+00 5.015958e-01 (6 -> 8) < Excitation energies: 5 3.395537e-01 9.239801e+00 3.811474e-01 (6 -> 9) < Excitation energies: 6 3.411991e-01 9.284575e+00 -5.509275e-01 (6 -> 10) < Excitation energies: 7 3.418496e-01 9.302275e+00 5.517316e-01 (5 -> 9) < Excitation energies: 8 3.422905e-01 9.314272e+00 5.915704e-01 (5 -> 7) < Excitation energies: 9 3.479528e-01 9.468353e+00 5.734597e-01 (4 -> 9) < Excitation energies: 10 3.515388e-01 9.565934e+00 -6.614796e-01 (5 -> 11) < Excitation energies: 11 3.552888e-01 9.667977e+00 7.317426e-01 (4 -> 7) < Excitation energies: 12 3.586201e-01 9.758627e+00 -4.530962e-01 (5 -> 9) < Excitation energies: 13 3.590621e-01 9.770655e+00 5.143855e-01 (6 -> 11) < Excitation energies: 14 3.736894e-01 1.016869e+01 8.959990e-01 (4 -> 10) < Excitation energies: 15 3.739963e-01 1.017704e+01 7.632620e-01 (4 -> 11) < Excitation energies: 16 3.933526e-01 1.070376e+01 6.733482e-01 (6 -> 12) < Excitation energies: 17 3.946862e-01 1.074004e+01 6.324900e-01 (5 -> 12) < Excitation energies: 18 4.019588e-01 1.093794e+01 8.510198e-01 (6 -> 13) < Excitation energies: 19 4.068242e-01 1.107034e+01 8.012488e-01 (5 -> 13) < Excitation energies: 20 4.128748e-01 1.123499e+01 -7.989486e-01 (4 -> 13) < Excitation energies: 21 4.332449e-01 1.178929e+01 8.820499e-01 (4 -> 12) < Excitation energies: 22 4.489818e-01 1.221751e+01 6.682014e-01 (3 -> 9) < Excitation energies: 23 4.536342e-01 1.234411e+01 6.164759e-01 (2 -> 9) < Excitation energies: 24 4.593049e-01 1.249842e+01 8.473817e-01 (3 -> 7) < Excitation energies: 25 4.625092e-01 1.258562e+01 7.267439e-01 (3 -> 8) < Excitation energies: 26 4.650840e-01 1.265568e+01 7.654068e-01 (2 -> 7) < Excitation energies: 27 4.720175e-01 1.284435e+01 8.042109e-01 (2 -> 8) < Excitation energies: 28 4.817098e-01 1.310810e+01 9.093067e-01 (3 -> 10) < Excitation energies: 29 4.851622e-01 1.320204e+01 7.020913e-01 (3 -> 11) < Excitation energies: 30 4.907554e-01 1.335424e+01 7.015283e-01 (2 -> 10) < Excitation energies: 31 4.942875e-01 1.345035e+01 9.211574e-01 (2 -> 11) < Excitation energies: 32 5.277062e-01 1.435973e+01 8.142244e-01 (3 -> 13) < Excitation energies: 33 5.343456e-01 1.454040e+01 7.141593e-01 (2 -> 13) < Excitation energies: 34 5.357506e-01 1.457863e+01 8.323921e-01 (3 -> 12) < Excitation energies: 35 5.417311e-01 1.474137e+01 8.995424e-01 (2 -> 12) < Excitation energies: 36 7.736404e-01 2.105199e+01 9.867500e-01 (1 -> 7) < Excitation energies: 37 7.772104e-01 2.114914e+01 9.812240e-01 (1 -> 8) < Excitation energies: 38 7.958564e-01 2.165653e+01 9.737862e-01 (1 -> 9) < Excitation energies: 39 8.067753e-01 2.195365e+01 9.853436e-01 (1 -> 10) < Excitation energies: 40 8.109723e-01 2.206786e+01 9.827523e-01 (1 -> 11) < Excitation energies: 41 8.523165e-01 2.319290e+01 9.444367e-01 (1 -> 13) < Excitation energies: 42 8.578107e-01 2.334240e+01 9.498008e-01 (1 -> 12) < Excitation energies: 43 1.156800e+00 3.147839e+01 8.523071e-01 (0 -> 9) < Excitation energies: 44 1.182073e+00 3.216610e+01 9.879911e-01 (0 -> 7) < Excitation energies: 45 1.187202e+00 3.230567e+01 9.455513e-01 (0 -> 8) < Excitation energies: 46 1.208934e+00 3.289704e+01 9.933240e-01 (0 -> 10) < Excitation energies: 47 1.214303e+00 3.304313e+01 9.924044e-01 (0 -> 11) < Excitation energies: 48 1.251769e+00 3.406264e+01 8.964419e-01 (0 -> 13) < Excitation energies: 49 1.264332e+00 3.440451e+01 9.869952e-01 (0 -> 12) < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total dipole moment: 0 -1.979066e-02 -3.177846e-02 -1.216642e-02 3.936449e-02 -5.030285e-02 -8.077281e-02 -3.092396e-02 1.000546e-01 < Total dipole moment: 1 -5.862152e-03 -2.757104e-02 -7.654681e-03 2.920824e-02 -1.490011e-02 -7.007861e-02 -1.945626e-02 7.423995e-02 < Total dipole moment: 2 3.459692e-03 -2.389844e-02 -5.269467e-03 2.471583e-02 8.793661e-03 -6.074379e-02 -1.339365e-02 6.282139e-02 < Total dipole moment: 3 3.646042e-02 -1.852987e-02 2.108973e-03 4.095322e-02 9.267317e-02 -4.709823e-02 5.360477e-03 1.040927e-01 < Total dipole moment: 4 3.769666e-02 -2.078734e-02 4.991730e-04 4.305114e-02 9.581536e-02 -5.283615e-02 1.268771e-03 1.094251e-01 < Total dipole moment: 5 1.363634e-02 -2.221402e-02 -2.497777e-03 2.618495e-02 3.466013e-02 -5.646242e-02 -6.348718e-03 6.655551e-02 < Total dipole moment: 6 2.669818e-02 -1.903779e-02 -1.511589e-03 3.282553e-02 6.786001e-02 -4.838925e-02 -3.842076e-03 8.343418e-02 < Total dipole moment: 7 -8.078554e-03 -2.934024e-02 -7.645731e-03 3.137786e-02 -2.053364e-02 -7.457547e-02 -1.943351e-02 7.975458e-02 < Total dipole moment: 8 -3.660181e-02 -2.818682e-02 -1.254491e-02 4.787028e-02 -9.303254e-02 -7.164376e-02 -3.188598e-02 1.216741e-01 < Total dipole moment: 9 3.630141e-03 -3.379294e-02 -1.427652e-02 3.686407e-02 9.226900e-03 -8.589310e-02 -3.628729e-02 9.369913e-02 < Total dipole moment: 10 -4.573794e-02 -3.410980e-02 -8.685010e-03 5.771367e-02 -1.162543e-01 -8.669848e-02 -2.207510e-02 1.466935e-01 < Total dipole moment: 11 -1.775793e-02 -2.997098e-02 -1.310567e-02 3.722046e-02 -4.513616e-02 -7.617866e-02 -3.331130e-02 9.460499e-02 < Total dipole moment: 12 -3.449123e-03 -2.891576e-02 -6.903560e-03 2.992786e-02 -8.766798e-03 -7.349655e-02 -1.754710e-02 7.606905e-02 < Total dipole moment: 13 1.029554e-02 -2.680415e-02 -3.983562e-03 2.898843e-02 2.616866e-02 -6.812936e-02 -1.012521e-02 7.368126e-02 < Total dipole moment: 14 2.075897e-02 -2.666434e-02 -2.034826e-02 3.944583e-02 5.276405e-02 -6.777400e-02 -5.172012e-02 1.002613e-01 < Total dipole moment: 15 -1.952765e-02 -4.396468e-02 -8.489011e-03 4.884962e-02 -4.963433e-02 -1.117471e-01 -2.157692e-02 1.241634e-01 < Total dipole moment: 16 -1.873665e-02 -1.602201e-02 8.089533e-03 2.594624e-02 -4.762383e-02 -4.072389e-02 2.056155e-02 6.594878e-02 < Total dipole moment: 17 -4.622567e-02 -1.646663e-02 -6.934099e-03 4.955850e-02 -1.174940e-01 -4.185402e-02 -1.762472e-02 1.259652e-01 < Total dipole moment: 18 1.233160e-01 1.052924e-03 1.499870e-02 1.242293e-01 3.134382e-01 2.676266e-03 3.812289e-02 3.157594e-01 < Total dipole moment: 19 3.072294e-02 -1.460414e-02 -3.359451e-03 3.418283e-02 7.808994e-02 -3.712003e-02 -8.538875e-03 8.688410e-02 < Total dipole moment: 20 3.614953e-02 -2.361665e-02 -1.134890e-02 4.464675e-02 9.188295e-02 -6.002755e-02 -2.884603e-02 1.134807e-01 < Total dipole moment: 21 -9.651867e-02 -1.530723e-02 -9.036596e-03 9.814186e-02 -2.453260e-01 -3.890711e-02 -2.296874e-02 2.494518e-01 < Total dipole moment: 22 -7.054774e-02 -4.910810e-02 -6.033686e-03 8.616841e-02 -1.793145e-01 -1.248204e-01 -1.533610e-02 2.190183e-01 < Total dipole moment: 23 -6.236869e-03 -2.320539e-02 -2.122218e-02 3.205885e-02 -1.585254e-02 -5.898224e-02 -5.394141e-02 8.148548e-02 < Total dipole moment: 24 -1.323387e-01 -5.941051e-02 -2.482682e-02 1.471717e-01 -3.363714e-01 -1.510065e-01 -6.310350e-02 3.740732e-01 < Total dipole moment: 25 -7.604935e-02 -5.839202e-02 -1.697154e-02 9.737127e-02 -1.932982e-01 -1.484178e-01 -4.313737e-02 2.474931e-01 < Total dipole moment: 26 -7.257824e-02 -3.985523e-02 -3.262618e-02 8.899724e-02 -1.844755e-01 -1.013019e-01 -8.292750e-02 2.262085e-01 < Total dipole moment: 27 -1.258672e-02 -3.232305e-02 -2.578118e-02 4.321891e-02 -3.199225e-02 -8.215702e-02 -6.552924e-02 1.098515e-01 < Total dipole moment: 28 -5.889828e-02 -5.104615e-02 -1.771969e-02 7.992937e-02 -1.497045e-01 -1.297464e-01 -4.503897e-02 2.031602e-01 < Total dipole moment: 29 -5.003752e-02 -5.007569e-02 -1.861670e-02 7.319774e-02 -1.271827e-01 -1.272797e-01 -4.731894e-02 1.860501e-01 < Total dipole moment: 30 -3.019117e-02 -4.263665e-02 -1.986805e-02 5.589392e-02 -7.673831e-02 -1.083716e-01 -5.049955e-02 1.420682e-01 < Total dipole moment: 31 -2.390037e-02 -4.146020e-02 -2.071534e-02 5.214692e-02 -6.074870e-02 -1.053813e-01 -5.265314e-02 1.325443e-01 < Total dipole moment: 32 -3.989862e-02 -4.267973e-02 -3.160528e-03 5.851023e-02 -1.014122e-01 -1.084811e-01 -8.033262e-03 1.487182e-01 < Total dipole moment: 33 -1.356872e-02 -1.489262e-02 -1.603383e-02 2.574847e-02 -3.448824e-02 -3.785326e-02 -4.075394e-02 6.544610e-02 < Total dipole moment: 34 -1.318790e-01 -3.487962e-02 -7.519173e-03 1.366206e-01 -3.352030e-01 -8.865516e-02 -1.911183e-02 3.472550e-01 < Total dipole moment: 35 -7.878346e-02 -4.831839e-03 -1.976526e-02 8.136858e-02 -2.002476e-01 -1.228131e-02 -5.023828e-02 2.068183e-01 < Total dipole moment: 36 -7.199035e-02 -5.773334e-02 -3.650414e-02 9.923861e-02 -1.829812e-01 -1.467435e-01 -9.278430e-02 2.522394e-01 < Total dipole moment: 37 1.068563e-02 -5.787338e-02 -2.167706e-02 6.271687e-02 2.716018e-02 -1.470995e-01 -5.509761e-02 1.594104e-01 < Total dipole moment: 38 1.993217e-02 -4.696342e-02 -1.502158e-02 5.318367e-02 5.066254e-02 -1.193691e-01 -3.818106e-02 1.351794e-01 < Total dipole moment: 39 5.885768e-02 -3.493244e-02 -2.299839e-02 7.220407e-02 1.496013e-01 -8.878943e-02 -5.845609e-02 1.835245e-01 < Total dipole moment: 40 -5.465658e-03 -6.488463e-02 -1.130891e-02 6.608918e-02 -1.389232e-02 -1.649203e-01 -2.874438e-02 1.679820e-01 < Total dipole moment: 41 7.793492e-02 -3.103759e-02 -1.157518e-02 8.468275e-02 1.980909e-01 -7.888969e-02 -2.942117e-02 2.152421e-01 < Total dipole moment: 42 -7.214782e-02 -2.713728e-02 -1.232360e-02 7.806159e-02 -1.833815e-01 -6.897611e-02 -3.132347e-02 1.984128e-01 < Total dipole moment: 43 -2.633547e-02 -5.888711e-02 -2.218945e-02 6.821746e-02 -6.693811e-02 -1.496761e-01 -5.639998e-02 1.733915e-01 < Total dipole moment: 44 -1.281810e-01 -7.152960e-02 -4.371872e-02 1.531606e-01 -3.258036e-01 -1.818102e-01 -1.111219e-01 3.892955e-01 < Total dipole moment: 45 -4.384981e-02 -7.062702e-02 -2.830603e-02 8.781920e-02 -1.114551e-01 -1.795160e-01 -7.194676e-02 2.232142e-01 < Total dipole moment: 46 4.636871e-03 -4.831849e-02 -3.013841e-02 5.713581e-02 1.178575e-02 -1.228134e-01 -7.660422e-02 1.452248e-01 < Total dipole moment: 47 -6.109137e-02 -7.884176e-02 -1.824222e-02 1.013951e-01 -1.552788e-01 -2.003958e-01 -4.636711e-02 2.577206e-01 < Total dipole moment: 48 2.142846e-02 -4.726004e-02 -1.917830e-02 5.532176e-02 5.446572e-02 -1.201231e-01 -4.874639e-02 1.406139e-01 < Total dipole moment: 49 -1.395249e-01 -4.001911e-02 -1.937898e-02 1.464386e-01 -3.546369e-01 -1.017184e-01 -4.925646e-02 3.722099e-01 < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic dipole moment: 0 7.841370e-03 -2.055321e-02 1.945326e-03 2.208407e-02 1.993078e-02 -5.224107e-02 4.944527e-03 5.613211e-02 < Electronic dipole moment: 1 2.176988e-02 -1.634579e-02 6.457066e-03 2.797867e-02 5.533352e-02 -4.154687e-02 1.641223e-02 7.111471e-02 < Electronic dipole moment: 2 3.109172e-02 -1.267319e-02 8.842280e-03 3.472018e-02 7.902729e-02 -3.221205e-02 2.247484e-02 8.824991e-02 < Electronic dipole moment: 3 6.409245e-02 -7.304618e-03 1.622072e-02 6.651550e-02 1.629068e-01 -1.856649e-02 4.122897e-02 1.690656e-01 < Electronic dipole moment: 4 6.532869e-02 -9.562087e-03 1.461092e-02 6.762211e-02 1.660490e-01 -2.430441e-02 3.713726e-02 1.718783e-01 < Electronic dipole moment: 5 4.126837e-02 -1.098877e-02 1.161397e-02 4.425738e-02 1.048938e-01 -2.793068e-02 2.951977e-02 1.124911e-01 < Electronic dipole moment: 6 5.433021e-02 -7.812543e-03 1.260016e-02 5.631671e-02 1.380936e-01 -1.985751e-02 3.202641e-02 1.431428e-01 < Electronic dipole moment: 7 1.955348e-02 -1.811499e-02 6.466015e-03 2.742810e-02 4.969999e-02 -4.604373e-02 1.643497e-02 6.971530e-02 < Electronic dipole moment: 8 -8.969780e-03 -1.696157e-02 1.566840e-03 1.925115e-02 -2.279891e-02 -4.311202e-02 3.982510e-03 4.893155e-02 < Electronic dipole moment: 9 3.126217e-02 -2.256769e-02 -1.647696e-04 3.855712e-02 7.946053e-02 -5.736136e-02 -4.188026e-04 9.800243e-02 < Electronic dipole moment: 10 -1.810591e-02 -2.288455e-02 5.426737e-03 2.968124e-02 -4.602065e-02 -5.816674e-02 1.379339e-02 7.544221e-02 < Electronic dipole moment: 11 9.874101e-03 -1.874574e-02 1.006076e-03 2.121114e-02 2.509747e-02 -4.764692e-02 2.557190e-03 5.391336e-02 < Electronic dipole moment: 12 2.418291e-02 -1.769051e-02 7.208187e-03 3.081761e-02 6.146683e-02 -4.496480e-02 1.832139e-02 7.833057e-02 < Electronic dipole moment: 13 3.792757e-02 -1.557890e-02 1.012818e-02 4.223485e-02 9.640229e-02 -3.959762e-02 2.574328e-02 1.073503e-01 < Electronic dipole moment: 14 4.839100e-02 -1.543909e-02 -6.236510e-03 5.117566e-02 1.229977e-01 -3.924226e-02 -1.585163e-02 1.300756e-01 < Electronic dipole moment: 15 8.104385e-03 -3.273943e-02 5.622735e-03 3.419308e-02 2.059930e-02 -8.321535e-02 1.429157e-02 8.691015e-02 < Electronic dipole moment: 16 8.895378e-03 -4.796758e-03 2.220128e-02 2.439331e-02 2.260980e-02 -1.219214e-02 5.643003e-02 6.200161e-02 < Electronic dipole moment: 17 -1.859364e-02 -5.241385e-03 7.177648e-03 2.060860e-02 -4.726033e-02 -1.332227e-02 1.824377e-02 5.238184e-02 < Electronic dipole moment: 18 1.509481e-01 1.227817e-02 2.911044e-02 1.542190e-01 3.836718e-01 3.120801e-02 7.399138e-02 3.919856e-01 < Electronic dipole moment: 19 5.835497e-02 -3.378892e-03 1.075230e-02 5.943342e-02 1.483236e-01 -8.588288e-03 2.732961e-02 1.510647e-01 < Electronic dipole moment: 20 6.378156e-02 -1.239140e-02 2.762848e-03 6.503282e-02 1.621166e-01 -3.149581e-02 7.022461e-03 1.652970e-01 < Electronic dipole moment: 21 -6.888664e-02 -4.081984e-03 5.075151e-03 6.919385e-02 -1.750924e-01 -1.037537e-02 1.289975e-02 1.758733e-01 < Electronic dipole moment: 22 -4.291571e-02 -3.788285e-02 8.078061e-03 5.781110e-02 -1.090809e-01 -9.628861e-02 2.053239e-02 1.469412e-01 < Electronic dipole moment: 23 2.139516e-02 -1.198015e-02 -7.110432e-03 2.553106e-02 5.438109e-02 -3.045050e-02 -1.807292e-02 6.489350e-02 < Electronic dipole moment: 24 -1.047066e-01 -4.818526e-02 -1.071508e-02 1.157589e-01 -2.661378e-01 -1.224747e-01 -2.723501e-02 2.942297e-01 < Electronic dipole moment: 25 -4.841732e-02 -4.716678e-02 -2.859797e-03 6.765441e-02 -1.230646e-01 -1.198860e-01 -7.268881e-03 1.719604e-01 < Electronic dipole moment: 26 -4.494621e-02 -2.862998e-02 -1.851444e-02 5.641473e-02 -1.142419e-01 -7.277016e-02 -4.705901e-02 1.433920e-01 < Electronic dipole moment: 27 1.504531e-02 -2.109780e-02 -1.166944e-02 2.841926e-02 3.824138e-02 -5.362528e-02 -2.966075e-02 7.223458e-02 < Electronic dipole moment: 28 -3.126625e-02 -3.982091e-02 -3.607944e-03 5.075727e-02 -7.947089e-02 -1.012147e-01 -9.170481e-03 1.290121e-01 < Electronic dipole moment: 29 -2.240549e-02 -3.885044e-02 -4.504953e-03 4.507391e-02 -5.694909e-02 -9.874798e-02 -1.145045e-02 1.145665e-01 < Electronic dipole moment: 30 -2.559138e-03 -3.141141e-02 -5.756300e-03 3.203686e-02 -6.504681e-03 -7.983984e-02 -1.463106e-02 8.142960e-02 < Electronic dipole moment: 31 3.731656e-03 -3.023495e-02 -6.603590e-03 3.117186e-02 9.484925e-03 -7.684959e-02 -1.678465e-02 7.923098e-02 < Electronic dipole moment: 32 -1.226659e-02 -3.145448e-02 1.095122e-02 3.549341e-02 -3.117856e-02 -7.994932e-02 2.783523e-02 9.021528e-02 < Electronic dipole moment: 33 1.406331e-02 -3.667367e-03 -1.922085e-03 1.466018e-02 3.574538e-02 -9.321519e-03 -4.885455e-03 3.726246e-02 < Electronic dipole moment: 34 -1.042469e-01 -2.365437e-02 6.592574e-03 1.071000e-01 -2.649693e-01 -6.012342e-02 1.675665e-02 2.722212e-01 < Electronic dipole moment: 35 -5.115143e-02 6.393409e-03 -5.653511e-03 5.185853e-02 -1.300140e-01 1.625043e-02 -1.436979e-02 1.318113e-01 < Electronic dipole moment: 36 -4.435832e-02 -4.650809e-02 -2.239240e-02 6.805940e-02 -1.127476e-01 -1.182118e-01 -5.691581e-02 1.729898e-01 < Electronic dipole moment: 37 3.831766e-02 -4.664814e-02 -7.565315e-03 6.084017e-02 9.739381e-02 -1.185678e-01 -1.922912e-02 1.546403e-01 < Electronic dipole moment: 38 4.756420e-02 -3.573818e-02 -9.098332e-04 5.950125e-02 1.208962e-01 -9.083740e-02 -2.312566e-03 1.512371e-01 < Electronic dipole moment: 39 8.648971e-02 -2.370719e-02 -8.886644e-03 9.011922e-02 2.198350e-01 -6.025769e-02 -2.258760e-02 2.290603e-01 < Electronic dipole moment: 40 2.216637e-02 -5.365938e-02 2.802840e-03 5.812515e-02 5.634131e-02 -1.363886e-01 7.124109e-03 1.477394e-01 < Electronic dipole moment: 41 1.055670e-01 -1.981234e-02 2.536570e-03 1.074400e-01 2.683245e-01 -5.035795e-02 6.447320e-03 2.730852e-01 < Electronic dipole moment: 42 -4.451579e-02 -1.591204e-02 1.788146e-03 4.730799e-02 -1.131479e-01 -4.044437e-02 4.545015e-03 1.202449e-01 < Electronic dipole moment: 43 1.296559e-03 -4.766187e-02 -8.077708e-03 4.835891e-02 3.295524e-03 -1.211444e-01 -2.053149e-02 1.229161e-01 < Electronic dipole moment: 44 -1.005489e-01 -6.030435e-02 -2.960697e-02 1.209268e-01 -2.555700e-01 -1.532784e-01 -7.525343e-02 3.073652e-01 < Electronic dipole moment: 45 -1.621778e-02 -5.940177e-02 -1.419428e-02 6.319070e-02 -4.122150e-02 -1.509843e-01 -3.607827e-02 1.606148e-01 < Electronic dipole moment: 46 3.226890e-02 -3.709324e-02 -1.602666e-02 5.171116e-02 8.201938e-02 -9.428163e-02 -4.073573e-02 1.314367e-01 < Electronic dipole moment: 47 -3.345934e-02 -6.761651e-02 -4.130473e-03 7.555515e-02 -8.504517e-02 -1.718641e-01 -1.049862e-02 1.920421e-01 < Electronic dipole moment: 48 4.906049e-02 -3.603479e-02 -5.066553e-03 6.108279e-02 1.246993e-01 -9.159132e-02 -1.287790e-02 1.552570e-01 < Electronic dipole moment: 49 -1.118928e-01 -2.879386e-02 -5.267233e-03 1.156583e-01 -2.844033e-01 -7.318670e-02 -1.338797e-02 2.939741e-01 < < | from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Transition dipole moment: 0 -> 1 -2.379397e-01 -2.251065e-01 -4.327979e-02 3.303958e-01 -6.047825e-01 -5.721638e-01 -1.100063e-01 8.397825e-01 < Transition dipole moment: 0 -> 2 -4.792573e-02 -3.164590e-02 -5.018203e-02 7.626647e-02 -1.218151e-01 -8.043586e-02 -1.275500e-01 1.938501e-01 < Transition dipole moment: 0 -> 3 2.703727e-01 2.688357e-01 7.474258e-01 8.390586e-01 6.872190e-01 6.833123e-01 1.899767e+00 2.132675e+00 < Transition dipole moment: 0 -> 4 3.813571e-01 5.723360e-01 -5.656245e-01 8.904678e-01 9.693133e-01 1.454733e+00 -1.437674e+00 2.263344e+00 < Transition dipole moment: 0 -> 5 4.919363e-01 4.336684e-01 8.665527e-02 6.614974e-01 1.250378e+00 1.102275e+00 2.202558e-01 1.681359e+00 < Transition dipole moment: 0 -> 6 3.295167e-01 3.769977e-01 -2.534836e-01 5.612151e-01 8.375481e-01 9.582327e-01 -6.442912e-01 1.426467e+00 < Transition dipole moment: 0 -> 7 7.065810e-02 -3.926028e-01 -7.143600e-01 8.181930e-01 1.795950e-01 -9.978971e-01 -1.815722e+00 2.079640e+00 < Transition dipole moment: 0 -> 8 -1.642330e-01 2.465359e-02 -1.067622e+00 1.080462e+00 -4.174388e-01 6.266318e-02 -2.713625e+00 2.746260e+00 < Transition dipole moment: 0 -> 9 1.405898e+00 -5.952652e-01 -9.606840e-02 1.529745e+00 3.573437e+00 -1.513013e+00 -2.441816e-01 3.888224e+00 < Transition dipole moment: 0 -> 10 5.740259e-02 -6.685162e-03 -9.046582e-02 1.073490e-01 1.459029e-01 -1.699199e-02 -2.299412e-01 2.728541e-01 < Transition dipole moment: 0 -> 11 -1.216003e-01 1.690182e-01 -5.952735e-01 6.306380e-01 -3.090771e-01 4.296016e-01 -1.513035e+00 1.602922e+00 < Transition dipole moment: 0 -> 12 1.776387e-01 1.030082e+00 -3.239112e-03 1.045291e+00 4.515127e-01 2.618207e+00 -8.233004e-03 2.656866e+00 < Transition dipole moment: 0 -> 13 -1.187025e-01 -7.494347e-01 3.491151e-02 7.595798e-01 -3.017117e-01 -1.904873e+00 8.873622e-02 1.930660e+00 < Transition dipole moment: 0 -> 14 5.828535e-03 -2.208218e-02 7.262602e-04 2.284999e-02 1.481466e-02 -5.612731e-02 1.845970e-03 5.807888e-02 < Transition dipole moment: 0 -> 15 -4.673116e-03 -2.014608e-02 1.910161e-02 2.815269e-02 -1.187788e-02 -5.120624e-02 4.855147e-02 7.155702e-02 < Transition dipole moment: 0 -> 16 -3.113440e-03 2.582401e-02 3.162352e-03 2.620255e-02 -7.913576e-03 6.563810e-02 8.037898e-03 6.660024e-02 < Transition dipole moment: 0 -> 17 5.708331e-03 -3.883192e-02 1.921189e-02 4.369897e-02 1.450913e-02 -9.870092e-02 4.883177e-02 1.110717e-01 < Transition dipole moment: 0 -> 18 1.185278e-02 4.419729e-02 5.351939e-01 5.371465e-01 3.012677e-02 1.123383e-01 1.360327e+00 1.365290e+00 < Transition dipole moment: 0 -> 19 1.819073e-01 3.818245e-01 -6.795164e-02 4.283663e-01 4.623624e-01 9.705013e-01 -1.727159e-01 1.088799e+00 < Transition dipole moment: 0 -> 20 -4.311008e-01 3.574532e-01 3.922802e-02 5.613907e-01 -1.095749e+00 9.085556e-01 9.970770e-02 1.426913e+00 < Transition dipole moment: 0 -> 21 1.146698e-02 -9.949932e-03 -3.852274e-03 1.566310e-02 2.914616e-02 -2.529021e-02 -9.791505e-03 3.981164e-02 < Transition dipole moment: 0 -> 22 -7.575889e-03 4.037416e-03 5.487741e-03 1.018873e-02 -1.925599e-02 1.026209e-02 1.394845e-02 2.589716e-02 < Transition dipole moment: 0 -> 23 -1.114946e-02 8.608762e-03 8.139171e-05 1.408644e-02 -2.833910e-02 2.188130e-02 2.068771e-04 3.580417e-02 < Transition dipole moment: 0 -> 24 -5.004947e-03 -4.260682e-04 7.985970e-03 9.434338e-03 -1.272131e-02 -1.082958e-03 2.029831e-02 2.397970e-02 < Transition dipole moment: 0 -> 25 -2.613846e-03 1.487175e-02 -1.730440e-02 2.296614e-02 -6.643736e-03 3.780022e-02 -4.398342e-02 5.837411e-02 < Transition dipole moment: 0 -> 26 -1.127536e-03 -1.865173e-03 1.088599e-02 1.110203e-02 -2.865912e-03 -4.740798e-03 2.766944e-02 2.821855e-02 < Transition dipole moment: 0 -> 27 5.965073e-03 7.940591e-03 -4.427535e-03 1.087374e-02 1.516171e-02 2.018297e-02 -1.125367e-02 2.763829e-02 < Transition dipole moment: 0 -> 28 2.809672e-01 -2.424956e-01 -3.619274e-02 3.729030e-01 7.141477e-01 -6.163625e-01 -9.199279e-02 9.478250e-01 < Transition dipole moment: 0 -> 29 1.956630e-02 -1.271252e-02 3.555691e-02 4.252930e-02 4.973257e-02 -3.231200e-02 9.037666e-02 1.080987e-01 < Transition dipole moment: 0 -> 30 -1.395701e-03 1.679301e-02 -4.274290e-01 4.277611e-01 -3.547519e-03 4.268357e-02 -1.086416e+00 1.087260e+00 < Transition dipole moment: 0 -> 31 -1.729437e-01 -2.444435e-01 -2.890147e-02 3.008279e-01 -4.395790e-01 -6.213135e-01 -7.346022e-02 7.646284e-01 < Transition dipole moment: 0 -> 32 -5.043981e-03 3.105344e-02 8.286428e-02 8.863547e-02 -1.282052e-02 7.892998e-02 2.106200e-01 2.252889e-01 < Transition dipole moment: 0 -> 33 -1.299258e-02 -4.573886e-02 2.470157e-01 2.515505e-01 -3.302384e-02 -1.162566e-01 6.278515e-01 6.393776e-01 < Transition dipole moment: 0 -> 34 9.946985e-03 2.442636e-02 4.999983e-01 5.006934e-01 2.528272e-02 6.208562e-02 1.270869e+00 1.272636e+00 < Transition dipole moment: 0 -> 35 3.168590e-02 5.963650e-01 -8.244434e-03 5.972631e-01 8.053754e-02 1.515809e+00 -2.095527e-02 1.518092e+00 < Transition dipole moment: 0 -> 36 3.806933e-03 -1.518522e-03 -3.637472e-03 5.479950e-03 9.676260e-03 -3.859700e-03 -9.245534e-03 1.392865e-02 < Transition dipole moment: 0 -> 37 6.729385e-03 1.215715e-03 -1.530164e-03 7.007423e-03 1.710439e-02 3.090041e-03 -3.889289e-03 1.781110e-02 < Transition dipole moment: 0 -> 38 -1.333550e-03 5.248035e-03 3.599962e-03 6.502304e-03 -3.389546e-03 1.333918e-02 9.150193e-03 1.652721e-02 < Transition dipole moment: 0 -> 39 -5.540945e-03 5.121564e-03 1.093910e-01 1.096509e-01 -1.408368e-02 1.301772e-02 2.780443e-01 2.787050e-01 < Transition dipole moment: 0 -> 40 1.710294e-02 -9.187594e-02 2.759070e-03 9.349498e-02 4.347134e-02 -2.335254e-01 7.012859e-03 2.376406e-01 < Transition dipole moment: 0 -> 41 -1.128584e-01 2.045521e-03 -4.813843e-04 1.128779e-01 -2.868574e-01 5.199197e-03 -1.223557e-03 2.869071e-01 < Transition dipole moment: 0 -> 42 6.425186e-01 -1.427095e-02 -2.193906e-03 6.426808e-01 1.633120e+00 -3.627315e-02 -5.576355e-03 1.633532e+00 < Transition dipole moment: 0 -> 43 4.551295e-01 7.398945e-03 4.596752e-03 4.552128e-01 1.156824e+00 1.880624e-02 1.168378e-02 1.157036e+00 < Transition dipole moment: 0 -> 44 -1.889446e-02 2.670130e-03 1.152076e-01 1.167772e-01 -4.802495e-02 6.786794e-03 2.928285e-01 2.968181e-01 < Transition dipole moment: 0 -> 45 -6.028830e-02 1.177124e-01 -5.385140e-03 1.323627e-01 -1.532376e-01 2.991950e-01 -1.368766e-02 3.364324e-01 < Transition dipole moment: 0 -> 46 4.040967e-03 3.881576e-04 -9.691928e-04 4.173657e-03 1.027112e-02 9.865984e-04 -2.463443e-03 1.060838e-02 < Transition dipole moment: 0 -> 47 -1.181314e-02 -2.703026e-04 1.788946e-04 1.181758e-02 -3.002600e-02 -6.870408e-04 4.547048e-04 3.003730e-02 < Transition dipole moment: 0 -> 48 7.676519e-01 -3.525617e-03 2.425129e-03 7.676639e-01 1.951177e+00 -8.961227e-03 6.164065e-03 1.951207e+00 < Transition dipole moment: 0 -> 49 7.133059e-03 6.041911e-03 2.359589e-03 9.641207e-03 1.813043e-02 1.535701e-02 5.997479e-03 2.450551e-02 < < < ********** DONE: MNDO-CIS ********** < < < Energies: < | kind | [a.u.] | [eV] | < Core kinetic: 8.173628e-05 2.224175e-03 < Core repulsion: 2.207178e+01 6.006086e+02 < Electronic < (inc. core rep.): -1.225099e+01 -3.333690e+02 < Total: -1.225091e+01 -3.333668e+02 < Error: 2.970235e-07 8.082486e-06 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 9.004197e-05 3.776607e-02 -3.159301e-06 4.764815e-05 1.998495e-02 -1.671830e-06 < Atom coordinates: 1 C 2.822776e+00 -2.833137e-02 3.778489e-03 1.493749e+00 -1.499232e-02 1.999490e-03 < Atom coordinates: 2 H -6.617831e-01 1.967907e+00 1.879313e-03 -3.502005e-01 1.041372e+00 9.944898e-04 < Atom coordinates: 3 H -6.958455e-01 -9.836848e-01 -1.738666e+00 -3.682255e-01 -5.205436e-01 -9.200624e-01 < Atom coordinates: 4 H -6.994883e-01 -9.843026e-01 1.703955e+00 -3.701533e-01 -5.208705e-01 9.016940e-01 < Atom coordinates: 5 H 3.499909e+00 9.827959e-01 -1.702339e+00 1.852072e+00 5.200732e-01 -9.008392e-01 < Atom coordinates: 6 H 3.458525e+00 9.903668e-01 1.719920e+00 1.830172e+00 5.240795e-01 9.101426e-01 < Atom coordinates: 7 H 3.515228e+00 -1.965925e+00 -6.535910e-06 1.860179e+00 -1.040323e+00 -3.458655e-06 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.409688e+00 4.008516e-03 9.965589e-04 7.459748e-01 2.121215e-03 5.273562e-04 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04 < < | i-th | atom type | px[a.u.] | py[a.u.] | pz[a.u.] | | px[u] | py[u] | pz[u] | [u] = [(g/Mol)*(angst/fs)] < Atom momenta: 0 C 5.719486e-03 -1.805679e-03 -2.006285e-04 4.765687e-01 -1.504558e-01 -1.671711e-02 < Atom momenta: 1 C -6.159599e-03 9.218121e-04 -6.108150e-05 -5.132405e-01 7.680879e-02 -5.089536e-03 < Atom momenta: 2 H -2.018144e-03 2.733150e-03 -5.544010e-05 -1.681592e-01 2.277361e-01 -4.619473e-03 < Atom momenta: 3 H -1.264165e-03 -4.378542e-04 -6.275329e-04 -1.053349e-01 -3.648363e-02 -5.228836e-02 < Atom momenta: 4 H -1.543335e-03 -7.090841e-04 9.454657e-04 -1.285964e-01 -5.908351e-02 7.877969e-02 < Atom momenta: 5 H 1.732328e-03 7.360059e-04 -1.399849e-03 1.443440e-01 6.132672e-02 -1.166406e-01 < Atom momenta: 6 H 1.735477e-03 7.998998e-04 1.433895e-03 1.446063e-01 6.665060e-02 1.194774e-01 < Atom momenta: 7 H 1.797952e-03 -2.238251e-03 -3.482793e-05 1.498120e-01 -1.864993e-01 -2.901992e-03 < < Time in [fs]: 0.200000 < ========== DONE: MD step 4 < < ========== START: MD step 5 < ********** START: MNDO-SCF ********** < | RMS density | DIIS error | DIIS on/off | damping on/off | < < < < MNDO-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.315451e+00 -3.579554e+01 < Energy of MO: 1 occ -9.010607e-01 -2.451931e+01 < Energy of MO: 2 occ -5.664119e-01 -1.541297e+01 < Energy of MO: 3 occ -5.600304e-01 -1.523932e+01 < Energy of MO: 4 occ -4.863332e-01 -1.323391e+01 < Energy of MO: 5 occ -4.691632e-01 -1.276668e+01 < Energy of MO: 6 occ -4.630919e-01 -1.260147e+01 < Energy of MO: 7 unocc 1.375745e-01 3.743622e+00 < Energy of MO: 8 unocc 1.424335e-01 3.875845e+00 < Energy of MO: 9 unocc 1.581548e-01 4.303645e+00 < Energy of MO: 10 unocc 1.722089e-01 4.686081e+00 < Energy of MO: 11 unocc 1.779480e-01 4.842250e+00 < Energy of MO: 12 unocc 2.128400e-01 5.791718e+00 < Energy of MO: 13 unocc 2.197862e-01 5.980734e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.255207e+01 -3.415621e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.207065e+01 6.005778e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -1.969623e-02 -3.169504e-02 -1.213186e-02 3.923900e-02 -5.006284e-02 -8.056078e-02 -3.083611e-02 9.973562e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 7.904946e-03 -2.053173e-02 1.961550e-03 2.208818e-02 2.009237e-02 -5.218645e-02 4.985764e-03 5.614256e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -2.760118e-02 -1.116332e-02 -1.409341e-02 3.294038e-02 -7.015522e-02 -2.837433e-02 -3.582187e-02 8.372612e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 1.051231e-02 < Mulliken charge(SCF): 0 1 C 4.000000e+00 1.158386e-02 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.381207e-04 < Mulliken charge(SCF): 0 3 H 1.000000e+00 -7.285425e-03 < Mulliken charge(SCF): 0 4 H 1.000000e+00 -5.758491e-03 < Mulliken charge(SCF): 0 5 H 1.000000e+00 -5.525608e-03 < Mulliken charge(SCF): 0 6 H 1.000000e+00 -5.925408e-03 < Mulliken charge(SCF): 0 7 H 1.000000e+00 1.460648e-03 < < | [a.u.] | [Kcal/mol] | < Heats of formation: -2.740883e-02 -1.719930e+01 < < ********** DONE: MNDO-SCF ********** < < < ********** START: MNDO-CIS ********** < ----------- START: Calculation of the CIS matrix ----------- < ----------- DONE: Calculation of the CIS matrix ----------- < < ====== START: Direct-CIS ===== < < ====== DONE: Direct-CIS ===== < < < | i-th | e[a.u.] | e[eV] | dominant eigenvector coefficients (occ. -> vir.) | < Excitation energies: 1 3.010399e-01 8.191777e+00 6.654482e-01 (6 -> 7) < Excitation energies: 2 3.325698e-01 9.049758e+00 5.831586e-01 (5 -> 7) < Excitation energies: 3 3.368910e-01 9.167345e+00 3.880239e-01 (6 -> 10) < Excitation energies: 4 3.392850e-01 9.232489e+00 5.038766e-01 (6 -> 8) < Excitation energies: 5 3.395292e-01 9.239135e+00 3.774929e-01 (6 -> 9) < Excitation energies: 6 3.411749e-01 9.283915e+00 -5.522571e-01 (6 -> 10) < Excitation energies: 7 3.418250e-01 9.301607e+00 5.473621e-01 (5 -> 9) < Excitation energies: 8 3.422550e-01 9.313306e+00 5.867157e-01 (5 -> 7) < Excitation energies: 9 3.479567e-01 9.468460e+00 5.747369e-01 (4 -> 9) < Excitation energies: 10 3.514981e-01 9.564827e+00 -6.623063e-01 (5 -> 11) < Excitation energies: 11 3.552718e-01 9.667516e+00 7.316908e-01 (4 -> 7) < Excitation energies: 12 3.585899e-01 9.757806e+00 -4.477809e-01 (5 -> 9) < Excitation energies: 13 3.590265e-01 9.769687e+00 5.075580e-01 (6 -> 11) < Excitation energies: 14 3.736841e-01 1.016854e+01 8.948779e-01 (4 -> 10) < Excitation energies: 15 3.739920e-01 1.017692e+01 7.627355e-01 (4 -> 11) < Excitation energies: 16 3.933060e-01 1.070249e+01 6.736335e-01 (6 -> 12) < Excitation energies: 17 3.946447e-01 1.073891e+01 6.328653e-01 (5 -> 12) < Excitation energies: 18 4.019134e-01 1.093671e+01 8.510687e-01 (6 -> 13) < Excitation energies: 19 4.067882e-01 1.106936e+01 8.014878e-01 (5 -> 13) < Excitation energies: 20 4.128477e-01 1.123425e+01 -7.989708e-01 (4 -> 13) < Excitation energies: 21 4.332264e-01 1.178879e+01 8.824761e-01 (4 -> 12) < Excitation energies: 22 4.489646e-01 1.221705e+01 6.683407e-01 (3 -> 9) < Excitation energies: 23 4.536081e-01 1.234340e+01 6.164500e-01 (2 -> 9) < Excitation energies: 24 4.592603e-01 1.249721e+01 8.471531e-01 (3 -> 7) < Excitation energies: 25 4.624526e-01 1.258408e+01 7.269702e-01 (3 -> 8) < Excitation energies: 26 4.650267e-01 1.265412e+01 7.654445e-01 (2 -> 7) < Excitation energies: 27 4.719535e-01 1.284261e+01 8.043599e-01 (2 -> 8) < Excitation energies: 28 4.816708e-01 1.310704e+01 9.092830e-01 (3 -> 10) < Excitation energies: 29 4.851126e-01 1.320069e+01 7.020256e-01 (3 -> 11) < Excitation energies: 30 4.907061e-01 1.335290e+01 7.014525e-01 (2 -> 10) < Excitation energies: 31 4.942311e-01 1.344882e+01 9.211268e-01 (2 -> 11) < Excitation energies: 32 5.276454e-01 1.435808e+01 8.140697e-01 (3 -> 13) < Excitation energies: 33 5.342765e-01 1.453852e+01 7.153439e-01 (2 -> 13) < Excitation energies: 34 5.356885e-01 1.457694e+01 8.337954e-01 (3 -> 12) < Excitation energies: 35 5.416618e-01 1.473948e+01 8.996554e-01 (2 -> 12) < Excitation energies: 36 7.735535e-01 2.104963e+01 9.867532e-01 (1 -> 7) < Excitation energies: 37 7.771176e-01 2.114662e+01 9.812771e-01 (1 -> 8) < Excitation energies: 38 7.958029e-01 2.165507e+01 9.737991e-01 (1 -> 9) < Excitation energies: 39 8.066992e-01 2.195158e+01 9.853437e-01 (1 -> 10) < Excitation energies: 40 8.108909e-01 2.206564e+01 9.827616e-01 (1 -> 11) < Excitation energies: 41 8.522251e-01 2.319041e+01 9.446145e-01 (1 -> 13) < Excitation energies: 42 8.577179e-01 2.333988e+01 9.500115e-01 (1 -> 12) < Excitation energies: 43 1.156743e+00 3.147684e+01 8.523967e-01 (0 -> 9) < Excitation energies: 44 1.181985e+00 3.216370e+01 9.880127e-01 (0 -> 7) < Excitation energies: 45 1.187106e+00 3.230304e+01 9.458200e-01 (0 -> 8) < Excitation energies: 46 1.208854e+00 3.289486e+01 9.933274e-01 (0 -> 10) < Excitation energies: 47 1.214215e+00 3.304075e+01 9.924121e-01 (0 -> 11) < Excitation energies: 48 1.251667e+00 3.405987e+01 8.963072e-01 (0 -> 13) < Excitation energies: 49 1.264234e+00 3.440183e+01 9.870390e-01 (0 -> 12) < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total dipole moment: 0 -1.969623e-02 -3.169504e-02 -1.213186e-02 3.923900e-02 -5.006284e-02 -8.056078e-02 -3.083611e-02 9.973562e-02 < Total dipole moment: 1 -5.771025e-03 -2.749476e-02 -7.619955e-03 2.910893e-02 -1.466848e-02 -6.988471e-02 -1.936800e-02 7.398755e-02 < Total dipole moment: 2 3.537286e-03 -2.384172e-02 -5.233231e-03 2.466428e-02 8.990887e-03 -6.059963e-02 -1.330155e-02 6.269037e-02 < Total dipole moment: 3 3.641470e-02 -1.848640e-02 2.111692e-03 4.089299e-02 9.255694e-02 -4.698776e-02 5.367388e-03 1.039396e-01 < Total dipole moment: 4 3.841692e-02 -2.064270e-02 5.991727e-04 4.361582e-02 9.764609e-02 -5.246851e-02 1.522945e-03 1.108604e-01 < Total dipole moment: 5 1.291041e-02 -2.222558e-02 -2.574797e-03 2.583185e-02 3.281500e-02 -5.649179e-02 -6.544482e-03 6.565803e-02 < Total dipole moment: 6 2.665749e-02 -1.896212e-02 -1.507772e-03 3.274839e-02 6.775661e-02 -4.819690e-02 -3.832375e-03 8.323813e-02 < Total dipole moment: 7 -8.026113e-03 -2.917852e-02 -7.602521e-03 3.120261e-02 -2.040035e-02 -7.416443e-02 -1.932368e-02 7.930915e-02 < Total dipole moment: 8 -3.640949e-02 -2.820459e-02 -1.248225e-02 4.771746e-02 -9.254370e-02 -7.168894e-02 -3.172671e-02 1.212857e-01 < Total dipole moment: 9 3.754064e-03 -3.371983e-02 -1.424837e-02 3.679859e-02 9.541881e-03 -8.570728e-02 -3.621575e-02 9.353270e-02 < Total dipole moment: 10 -4.560700e-02 -3.403632e-02 -8.638202e-03 5.755943e-02 -1.159214e-01 -8.651172e-02 -2.195612e-02 1.463015e-01 < Total dipole moment: 11 -1.761297e-02 -2.990068e-02 -1.306358e-02 3.707998e-02 -4.476773e-02 -7.599996e-02 -3.320432e-02 9.424792e-02 < Total dipole moment: 12 -2.608441e-03 -2.873646e-02 -6.675566e-03 2.961674e-02 -6.629996e-03 -7.304080e-02 -1.696760e-02 7.527825e-02 < Total dipole moment: 13 9.499161e-03 -2.684451e-02 -4.169215e-03 2.877923e-02 2.414446e-02 -6.823194e-02 -1.059709e-02 7.314951e-02 < Total dipole moment: 14 2.070290e-02 -2.668185e-02 -2.027417e-02 3.939001e-02 5.262153e-02 -6.781852e-02 -5.153180e-02 1.001194e-01 < Total dipole moment: 15 -1.930778e-02 -4.384169e-02 -8.509893e-03 4.865493e-02 -4.907550e-02 -1.114345e-01 -2.163000e-02 1.236685e-01 < Total dipole moment: 16 -1.853674e-02 -1.596644e-02 8.097304e-03 2.577022e-02 -4.711571e-02 -4.058266e-02 2.058130e-02 6.550139e-02 < Total dipole moment: 17 -4.610262e-02 -1.643238e-02 -6.905163e-03 4.942829e-02 -1.171812e-01 -4.176696e-02 -1.755118e-02 1.256342e-01 < Total dipole moment: 18 1.230360e-01 1.073397e-03 1.497554e-02 1.239487e-01 3.127264e-01 2.728304e-03 3.806403e-02 3.150462e-01 < Total dipole moment: 19 3.057025e-02 -1.455482e-02 -3.320295e-03 3.402069e-02 7.770185e-02 -3.699467e-02 -8.439350e-03 8.647199e-02 < Total dipole moment: 20 3.607062e-02 -2.358602e-02 -1.132056e-02 4.455945e-02 9.168239e-02 -5.994969e-02 -2.877399e-02 1.132589e-01 < Total dipole moment: 21 -9.612642e-02 -1.533428e-02 -9.023651e-03 9.775916e-02 -2.443290e-01 -3.897587e-02 -2.293584e-02 2.484791e-01 < Total dipole moment: 22 -7.039095e-02 -4.900236e-02 -6.013399e-03 8.597836e-02 -1.789160e-01 -1.245516e-01 -1.528454e-02 2.185352e-01 < Total dipole moment: 23 -6.235883e-03 -2.314255e-02 -2.118064e-02 3.198568e-02 -1.585004e-02 -5.882251e-02 -5.383582e-02 8.129949e-02 < Total dipole moment: 24 -1.319200e-01 -5.925147e-02 -2.475182e-02 1.467184e-01 -3.353073e-01 -1.506022e-01 -6.291287e-02 3.729210e-01 < Total dipole moment: 25 -7.578900e-02 -5.825730e-02 -1.692468e-02 9.707899e-02 -1.926365e-01 -1.480753e-01 -4.301825e-02 2.467502e-01 < Total dipole moment: 26 -7.234136e-02 -3.974323e-02 -3.255302e-02 8.872708e-02 -1.838734e-01 -1.010172e-01 -8.274154e-02 2.255218e-01 < Total dipole moment: 27 -1.246820e-02 -3.222212e-02 -2.573888e-02 4.308376e-02 -3.169100e-02 -8.190047e-02 -6.542171e-02 1.095080e-01 < Total dipole moment: 28 -5.874066e-02 -5.093301e-02 -1.767416e-02 7.973088e-02 -1.493039e-01 -1.294588e-01 -4.492323e-02 2.026557e-01 < Total dipole moment: 29 -4.987613e-02 -4.994412e-02 -1.858009e-02 7.298811e-02 -1.267725e-01 -1.269453e-01 -4.722590e-02 1.855173e-01 < Total dipole moment: 30 -3.011896e-02 -4.253807e-02 -1.982522e-02 5.576449e-02 -7.655476e-02 -1.081210e-01 -5.039070e-02 1.417392e-01 < Total dipole moment: 31 -2.381517e-02 -4.134223e-02 -2.067871e-02 5.199953e-02 -6.053214e-02 -1.050815e-01 -5.256004e-02 1.321696e-01 < Total dipole moment: 32 -3.987059e-02 -4.257880e-02 -3.136413e-03 5.841623e-02 -1.013409e-01 -1.082245e-01 -7.971967e-03 1.484793e-01 < Total dipole moment: 33 -1.299909e-02 -1.475776e-02 -1.603607e-02 2.537565e-02 -3.304040e-02 -3.751049e-02 -4.075964e-02 6.449848e-02 < Total dipole moment: 34 -1.319967e-01 -3.490889e-02 -7.453967e-03 1.367381e-01 -3.355022e-01 -8.872957e-02 -1.894610e-02 3.475537e-01 < Total dipole moment: 35 -7.852491e-02 -4.824130e-03 -1.973077e-02 8.110941e-02 -1.995905e-01 -1.226172e-02 -5.015062e-02 2.061596e-01 < Total dipole moment: 36 -7.173506e-02 -5.754972e-02 -3.639467e-02 9.890632e-02 -1.823324e-01 -1.462768e-01 -9.250603e-02 2.513948e-01 < Total dipole moment: 37 1.079581e-02 -5.769274e-02 -2.162445e-02 6.255092e-02 2.744022e-02 -1.466403e-01 -5.496387e-02 1.589886e-01 < Total dipole moment: 38 1.991500e-02 -4.678400e-02 -1.496902e-02 5.300397e-02 5.061888e-02 -1.189131e-01 -3.804745e-02 1.347227e-01 < Total dipole moment: 39 5.876345e-02 -3.480698e-02 -2.294072e-02 7.204821e-02 1.493618e-01 -8.847052e-02 -5.830949e-02 1.831283e-01 < Total dipole moment: 40 -5.406248e-03 -6.468714e-02 -1.126589e-02 6.588304e-02 -1.374131e-02 -1.644184e-01 -2.863505e-02 1.674580e-01 < Total dipole moment: 41 7.777054e-02 -3.090760e-02 -1.152694e-02 8.447725e-02 1.976730e-01 -7.855929e-02 -2.929856e-02 2.147198e-01 < Total dipole moment: 42 -7.189697e-02 -2.705717e-02 -1.228214e-02 7.779534e-02 -1.827439e-01 -6.877248e-02 -3.121810e-02 1.977361e-01 < Total dipole moment: 43 -2.621962e-02 -5.870472e-02 -2.212908e-02 6.799566e-02 -6.664365e-02 -1.492126e-01 -5.624651e-02 1.728278e-01 < Total dipole moment: 44 -1.277929e-01 -7.134343e-02 -4.360508e-02 1.527165e-01 -3.248172e-01 -1.813370e-01 -1.108331e-01 3.881666e-01 < Total dipole moment: 45 -4.361711e-02 -7.044818e-02 -2.825184e-02 8.754179e-02 -1.108637e-01 -1.790614e-01 -7.180904e-02 2.225091e-01 < Total dipole moment: 46 4.674951e-03 -4.819113e-02 -3.007636e-02 5.699849e-02 1.188254e-02 -1.224896e-01 -7.644651e-02 1.448757e-01 < Total dipole moment: 47 -6.089882e-02 -7.864063e-02 -1.819500e-02 1.011142e-01 -1.547894e-01 -1.998846e-01 -4.624708e-02 2.570066e-01 < Total dipole moment: 48 2.132349e-02 -4.712094e-02 -1.912588e-02 5.514412e-02 5.419892e-02 -1.197695e-01 -4.861314e-02 1.401624e-01 < Total dipole moment: 49 -1.390392e-01 -3.994377e-02 -1.933355e-02 1.459493e-01 -3.534025e-01 -1.015269e-01 -4.914100e-02 3.709661e-01 < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic dipole moment: 0 7.904946e-03 -2.053173e-02 1.961550e-03 2.208818e-02 2.009237e-02 -5.218645e-02 4.985764e-03 5.614256e-02 < Electronic dipole moment: 1 2.183016e-02 -1.633144e-02 6.473451e-03 2.802101e-02 5.548673e-02 -4.151038e-02 1.645387e-02 7.122232e-02 < Electronic dipole moment: 2 3.113847e-02 -1.267841e-02 8.860175e-03 3.476850e-02 7.914610e-02 -3.222530e-02 2.252032e-02 8.837274e-02 < Electronic dipole moment: 3 6.401588e-02 -7.323085e-03 1.620510e-02 6.643994e-02 1.627122e-01 -1.861343e-02 4.118926e-02 1.688735e-01 < Electronic dipole moment: 4 6.601810e-02 -9.479380e-03 1.469258e-02 6.829436e-02 1.678013e-01 -2.409418e-02 3.734482e-02 1.735870e-01 < Electronic dipole moment: 5 4.051159e-02 -1.106226e-02 1.151861e-02 4.354585e-02 1.029702e-01 -2.811746e-02 2.927739e-02 1.106825e-01 < Electronic dipole moment: 6 5.425867e-02 -7.798799e-03 1.258563e-02 5.624254e-02 1.379118e-01 -1.982257e-02 3.198950e-02 1.429543e-01 < Electronic dipole moment: 7 1.957507e-02 -1.801521e-02 6.490885e-03 2.738362e-02 4.975487e-02 -4.579010e-02 1.649819e-02 6.960223e-02 < Electronic dipole moment: 8 -8.808306e-03 -1.704128e-02 1.611161e-03 1.925064e-02 -2.238849e-02 -4.331461e-02 4.095163e-03 4.893026e-02 < Electronic dipole moment: 9 3.135524e-02 -2.255651e-02 -1.549634e-04 3.862605e-02 7.969710e-02 -5.733295e-02 -3.938778e-04 9.817764e-02 < Electronic dipole moment: 10 -1.800582e-02 -2.287300e-02 5.455204e-03 2.961660e-02 -4.576623e-02 -5.813739e-02 1.386575e-02 7.527791e-02 < Electronic dipole moment: 11 9.988205e-03 -1.873736e-02 1.029825e-03 2.125826e-02 2.538749e-02 -4.762563e-02 2.617556e-03 5.403311e-02 < Electronic dipole moment: 12 2.499274e-02 -1.757314e-02 7.417840e-03 3.144005e-02 6.352522e-02 -4.466647e-02 1.885427e-02 7.991265e-02 < Electronic dipole moment: 13 3.710034e-02 -1.568119e-02 9.924191e-03 4.148282e-02 9.429968e-02 -3.985761e-02 2.522478e-02 1.054388e-01 < Electronic dipole moment: 14 4.830408e-02 -1.551854e-02 -6.180761e-03 5.111077e-02 1.227767e-01 -3.944419e-02 -1.570993e-02 1.299106e-01 < Electronic dipole moment: 15 8.293397e-03 -3.267837e-02 5.583512e-03 3.417356e-02 2.107972e-02 -8.306015e-02 1.419188e-02 8.686054e-02 < Electronic dipole moment: 16 9.064438e-03 -4.803127e-03 2.219071e-02 2.444712e-02 2.303951e-02 -1.220833e-02 5.640317e-02 6.213839e-02 < Electronic dipole moment: 17 -1.850144e-02 -5.269063e-03 7.188243e-03 2.053624e-02 -4.702597e-02 -1.339263e-02 1.827069e-02 5.219792e-02 < Electronic dipole moment: 18 1.506372e-01 1.223672e-02 2.906895e-02 1.539036e-01 3.828816e-01 3.110263e-02 7.388590e-02 3.911839e-01 < Electronic dipole moment: 19 5.817143e-02 -3.391502e-03 1.077311e-02 5.925772e-02 1.478571e-01 -8.620339e-03 2.738252e-02 1.506181e-01 < Electronic dipole moment: 20 6.367180e-02 -1.242270e-02 2.772848e-03 6.493158e-02 1.618376e-01 -3.157536e-02 7.047879e-03 1.650397e-01 < Electronic dipole moment: 21 -6.852524e-02 -4.170965e-03 5.069754e-03 6.883900e-02 -1.741738e-01 -1.060154e-02 1.288603e-02 1.749713e-01 < Electronic dipole moment: 22 -4.278977e-02 -3.783904e-02 8.080007e-03 5.768920e-02 -1.087608e-01 -9.617726e-02 2.053733e-02 1.466314e-01 < Electronic dipole moment: 23 2.136530e-02 -1.197923e-02 -7.087232e-03 2.549915e-02 5.430518e-02 -3.044818e-02 -1.801395e-02 6.481240e-02 < Electronic dipole moment: 24 -1.043188e-01 -4.808815e-02 -1.065842e-02 1.153624e-01 -2.651521e-01 -1.222279e-01 -2.709100e-02 2.932221e-01 < Electronic dipole moment: 25 -4.818782e-02 -4.709399e-02 -2.831272e-03 6.743831e-02 -1.224813e-01 -1.197010e-01 -7.196376e-03 1.714111e-01 < Electronic dipole moment: 26 -4.474018e-02 -2.857991e-02 -1.845961e-02 5.620723e-02 -1.137182e-01 -7.264289e-02 -4.691967e-02 1.428645e-01 < Electronic dipole moment: 27 1.513298e-02 -2.105880e-02 -1.164547e-02 2.842705e-02 3.846421e-02 -5.352614e-02 -2.959984e-02 7.225437e-02 < Electronic dipole moment: 28 -3.113948e-02 -3.976970e-02 -3.580751e-03 5.063712e-02 -7.914868e-02 -1.010845e-01 -9.101362e-03 1.287067e-01 < Electronic dipole moment: 29 -2.227495e-02 -3.878081e-02 -4.486687e-03 4.494725e-02 -5.661730e-02 -9.857100e-02 -1.140402e-02 1.142445e-01 < Electronic dipole moment: 30 -2.517775e-03 -3.137475e-02 -5.731816e-03 3.199325e-02 -6.399548e-03 -7.974668e-02 -1.456882e-02 8.131874e-02 < Electronic dipole moment: 31 3.786009e-03 -3.017891e-02 -6.585302e-03 3.112019e-02 9.623077e-03 -7.670715e-02 -1.673817e-02 7.909966e-02 < Electronic dipole moment: 32 -1.226941e-02 -3.141549e-02 1.095699e-02 3.546163e-02 -3.118573e-02 -7.985022e-02 2.784990e-02 9.013448e-02 < Electronic dipole moment: 33 1.460209e-02 -3.594442e-03 -1.942668e-03 1.516295e-02 3.711481e-02 -9.136163e-03 -4.937769e-03 3.854037e-02 < Electronic dipole moment: 34 -1.043955e-01 -2.374557e-02 6.639439e-03 1.072677e-01 -2.653469e-01 -6.035524e-02 1.687577e-02 2.726473e-01 < Electronic dipole moment: 35 -5.092373e-02 6.339187e-03 -5.637364e-03 5.162549e-02 -1.294352e-01 1.611261e-02 -1.432875e-02 1.312189e-01 < Electronic dipole moment: 36 -4.413388e-02 -4.638640e-02 -2.230126e-02 6.780003e-02 -1.121771e-01 -1.179025e-01 -5.668416e-02 1.723305e-01 < Electronic dipole moment: 37 3.839699e-02 -4.652942e-02 -7.531040e-03 6.079500e-02 9.759544e-02 -1.182660e-01 -1.914200e-02 1.545255e-01 < Electronic dipole moment: 38 4.751618e-02 -3.562068e-02 -8.756106e-04 5.939181e-02 1.207741e-01 -9.053876e-02 -2.225581e-03 1.509589e-01 < Electronic dipole moment: 39 8.636463e-02 -2.364366e-02 -8.847310e-03 8.997859e-02 2.195170e-01 -6.009619e-02 -2.248762e-02 2.287028e-01 < Electronic dipole moment: 40 2.219493e-02 -5.352383e-02 2.827511e-03 5.801215e-02 5.641390e-02 -1.360440e-01 7.186817e-03 1.474522e-01 < Electronic dipole moment: 41 1.053717e-01 -1.974428e-02 2.566469e-03 1.072363e-01 2.678282e-01 -5.018496e-02 6.523314e-03 2.725675e-01 < Electronic dipole moment: 42 -4.429579e-02 -1.589385e-02 1.811263e-03 4.709578e-02 -1.125887e-01 -4.039815e-02 4.603771e-03 1.197055e-01 < Electronic dipole moment: 43 1.381556e-03 -4.754141e-02 -8.035671e-03 4.823553e-02 3.511566e-03 -1.208382e-01 -2.042464e-02 1.226025e-01 < Electronic dipole moment: 44 -1.001917e-01 -6.018011e-02 -2.951167e-02 1.205445e-01 -2.546620e-01 -1.529626e-01 -7.501120e-02 3.063935e-01 < Electronic dipole moment: 45 -1.601593e-02 -5.928486e-02 -1.415844e-02 6.302116e-02 -4.070845e-02 -1.506871e-01 -3.598717e-02 1.601838e-01 < Electronic dipole moment: 46 3.227613e-02 -3.702781e-02 -1.598296e-02 5.165522e-02 8.203776e-02 -9.411532e-02 -4.062464e-02 1.312945e-01 < Electronic dipole moment: 47 -3.329764e-02 -6.747731e-02 -4.101592e-03 7.535744e-02 -8.463417e-02 -1.715102e-01 -1.042521e-02 1.915395e-01 < Electronic dipole moment: 48 4.892467e-02 -3.595762e-02 -5.032470e-03 6.092536e-02 1.243541e-01 -9.139518e-02 -1.279127e-02 1.548569e-01 < Electronic dipole moment: 49 -1.114380e-01 -2.878045e-02 -5.240149e-03 1.152138e-01 -2.832473e-01 -7.315262e-02 -1.331913e-02 2.928442e-01 < < | from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Transition dipole moment: 0 -> 1 -2.390051e-01 -2.247895e-01 -4.319847e-02 3.309378e-01 -6.074905e-01 -5.713580e-01 -1.097996e-01 8.411603e-01 < Transition dipole moment: 0 -> 2 -4.746319e-02 -3.157918e-02 -4.895199e-02 7.514184e-02 -1.206394e-01 -8.026629e-02 -1.244236e-01 1.909915e-01 < Transition dipole moment: 0 -> 3 2.681048e-01 2.687739e-01 7.491668e-01 8.398634e-01 6.814547e-01 6.831552e-01 1.904192e+00 2.134720e+00 < Transition dipole moment: 0 -> 4 3.719799e-01 5.688046e-01 -5.664621e-01 8.847525e-01 9.454788e-01 1.445757e+00 -1.439803e+00 2.248817e+00 < Transition dipole moment: 0 -> 5 4.934241e-01 4.447085e-01 7.969049e-02 6.690169e-01 1.254159e+00 1.130337e+00 2.025531e-01 1.700472e+00 < Transition dipole moment: 0 -> 6 3.260185e-01 3.794562e-01 -2.545022e-01 5.612900e-01 8.286567e-01 9.644818e-01 -6.468802e-01 1.426657e+00 < Transition dipole moment: 0 -> 7 7.260175e-02 -3.892782e-01 -7.333183e-01 8.334052e-01 1.845353e-01 -9.894467e-01 -1.863909e+00 2.118305e+00 < Transition dipole moment: 0 -> 8 -1.677634e-01 2.819740e-02 -1.052957e+00 1.066611e+00 -4.264121e-01 7.167066e-02 -2.676351e+00 2.711055e+00 < Transition dipole moment: 0 -> 9 1.408332e+00 -5.931353e-01 -9.576162e-02 1.531136e+00 3.579623e+00 -1.507600e+00 -2.434018e-01 3.891761e+00 < Transition dipole moment: 0 -> 10 5.782700e-02 -7.495032e-03 -9.031555e-02 1.075037e-01 1.469816e-01 -1.905047e-02 -2.295593e-01 2.732471e-01 < Transition dipole moment: 0 -> 11 -1.216808e-01 1.697229e-01 -5.968088e-01 6.322917e-01 -3.092818e-01 4.313927e-01 -1.516937e+00 1.607126e+00 < Transition dipole moment: 0 -> 12 1.764712e-01 1.016696e+00 -2.137995e-03 1.031900e+00 4.485452e-01 2.584185e+00 -5.434242e-03 2.622829e+00 < Transition dipole moment: 0 -> 13 -1.222904e-01 -7.667089e-01 3.485863e-02 7.771825e-01 -3.108313e-01 -1.948780e+00 8.860181e-02 1.975401e+00 < Transition dipole moment: 0 -> 14 5.814648e-03 -2.214825e-02 7.255896e-04 2.291030e-02 1.477936e-02 -5.629526e-02 1.844265e-03 5.823218e-02 < Transition dipole moment: 0 -> 15 -4.650216e-03 -2.004766e-02 1.913576e-02 2.810179e-02 -1.181967e-02 -5.095608e-02 4.863825e-02 7.142763e-02 < Transition dipole moment: 0 -> 16 -3.096296e-03 2.574984e-02 3.183575e-03 2.612999e-02 -7.870002e-03 6.544957e-02 8.091843e-03 6.641582e-02 < Transition dipole moment: 0 -> 17 5.703295e-03 -3.872248e-02 1.917791e-02 4.358613e-02 1.449633e-02 -9.842275e-02 4.874539e-02 1.107849e-01 < Transition dipole moment: 0 -> 18 1.167185e-02 4.413033e-02 5.349975e-01 5.369414e-01 2.966688e-02 1.121681e-01 1.359828e+00 1.364769e+00 < Transition dipole moment: 0 -> 19 1.810695e-01 3.823019e-01 -6.765116e-02 4.283895e-01 4.602329e-01 9.717147e-01 -1.719521e-01 1.088858e+00 < Transition dipole moment: 0 -> 20 -4.316241e-01 3.563987e-01 3.925278e-02 5.611240e-01 -1.097079e+00 9.058753e-01 9.977063e-02 1.426235e+00 < Transition dipole moment: 0 -> 21 1.142331e-02 -9.904764e-03 -3.846354e-03 1.560099e-02 2.903516e-02 -2.517540e-02 -9.776458e-03 3.965376e-02 < Transition dipole moment: 0 -> 22 -7.568680e-03 4.029531e-03 5.444870e-03 1.015720e-02 -1.923767e-02 1.024205e-02 1.383948e-02 2.581703e-02 < Transition dipole moment: 0 -> 23 -1.113935e-02 8.581641e-03 7.365853e-05 1.406183e-02 -2.831341e-02 2.181236e-02 1.872213e-04 3.574162e-02 < Transition dipole moment: 0 -> 24 -5.001509e-03 -4.478323e-04 7.966281e-03 9.416861e-03 -1.271257e-02 -1.138276e-03 2.024827e-02 2.393528e-02 < Transition dipole moment: 0 -> 25 -2.604217e-03 1.486100e-02 -1.728828e-02 2.294594e-02 -6.619260e-03 3.777291e-02 -4.394244e-02 5.832277e-02 < Transition dipole moment: 0 -> 26 -1.127748e-03 -1.879078e-03 1.084605e-02 1.106524e-02 -2.866450e-03 -4.776142e-03 2.756791e-02 2.812504e-02 < Transition dipole moment: 0 -> 27 5.960818e-03 7.900852e-03 -4.418088e-03 1.083856e-02 1.515089e-02 2.008197e-02 -1.122966e-02 2.754887e-02 < Transition dipole moment: 0 -> 28 2.810443e-01 -2.424774e-01 -3.613136e-02 3.729432e-01 7.143434e-01 -6.163162e-01 -9.183678e-02 9.479273e-01 < Transition dipole moment: 0 -> 29 1.960257e-02 -1.272209e-02 3.542900e-02 4.244204e-02 4.982478e-02 -3.233632e-02 9.005156e-02 1.078769e-01 < Transition dipole moment: 0 -> 30 -1.387793e-03 1.675702e-02 -4.274575e-01 4.277880e-01 -3.527418e-03 4.259211e-02 -1.086489e+00 1.087329e+00 < Transition dipole moment: 0 -> 31 -1.729225e-01 -2.446931e-01 -2.885050e-02 3.010137e-01 -4.395252e-01 -6.219480e-01 -7.333066e-02 7.651007e-01 < Transition dipole moment: 0 -> 32 -5.041897e-03 3.103880e-02 8.273204e-02 8.850660e-02 -1.281523e-02 7.889277e-02 2.102839e-01 2.249614e-01 < Transition dipole moment: 0 -> 33 -1.301029e-02 -4.570681e-02 2.452645e-01 2.498261e-01 -3.306886e-02 -1.161751e-01 6.234004e-01 6.349947e-01 < Transition dipole moment: 0 -> 34 9.883418e-03 2.413037e-02 5.009475e-01 5.016257e-01 2.512115e-02 6.133330e-02 1.273282e+00 1.275006e+00 < Transition dipole moment: 0 -> 35 3.165427e-02 5.963775e-01 -8.167033e-03 5.972728e-01 8.045713e-02 1.515841e+00 -2.075853e-02 1.518116e+00 < Transition dipole moment: 0 -> 36 3.798296e-03 -1.516847e-03 -3.623799e-03 5.464411e-03 9.654307e-03 -3.855440e-03 -9.210780e-03 1.388915e-02 < Transition dipole moment: 0 -> 37 6.713353e-03 1.217233e-03 -1.529499e-03 6.992148e-03 1.706365e-02 3.093899e-03 -3.887599e-03 1.777227e-02 < Transition dipole moment: 0 -> 38 -1.330931e-03 5.251311e-03 3.599923e-03 6.504391e-03 -3.382891e-03 1.334750e-02 9.150095e-03 1.653252e-02 < Transition dipole moment: 0 -> 39 -5.528525e-03 5.111438e-03 1.093304e-01 1.095894e-01 -1.405211e-02 1.299198e-02 2.778902e-01 2.785484e-01 < Transition dipole moment: 0 -> 40 1.703026e-02 -9.183069e-02 2.751407e-03 9.343702e-02 4.328661e-02 -2.334104e-01 6.993380e-03 2.374933e-01 < Transition dipole moment: 0 -> 41 -1.125588e-01 2.031204e-03 -4.846409e-04 1.125782e-01 -2.860960e-01 5.162806e-03 -1.231835e-03 2.861452e-01 < Transition dipole moment: 0 -> 42 6.425182e-01 -1.424760e-02 -2.190515e-03 6.426799e-01 1.633119e+00 -3.621378e-02 -5.567734e-03 1.633530e+00 < Transition dipole moment: 0 -> 43 4.550344e-01 7.410422e-03 4.600030e-03 4.551180e-01 1.156582e+00 1.883542e-02 1.169211e-02 1.156795e+00 < Transition dipole moment: 0 -> 44 -1.888102e-02 2.656737e-03 1.152023e-01 1.167695e-01 -4.799076e-02 6.752754e-03 2.928151e-01 2.967986e-01 < Transition dipole moment: 0 -> 45 -6.021443e-02 1.177052e-01 -5.374079e-03 1.323222e-01 -1.530499e-01 2.991768e-01 -1.365955e-02 3.363296e-01 < Transition dipole moment: 0 -> 46 4.024122e-03 3.850304e-04 -9.755381e-04 4.158543e-03 1.022830e-02 9.786499e-04 -2.479571e-03 1.056996e-02 < Transition dipole moment: 0 -> 47 -1.174949e-02 -2.734153e-04 1.795971e-04 1.175404e-02 -2.986423e-02 -6.949524e-04 4.564903e-04 2.987580e-02 < Transition dipole moment: 0 -> 48 7.676390e-01 -3.524963e-03 2.426462e-03 7.676509e-01 1.951144e+00 -8.959564e-03 6.167453e-03 1.951174e+00 < Transition dipole moment: 0 -> 49 7.085180e-03 6.031855e-03 2.354952e-03 9.598378e-03 1.800874e-02 1.533145e-02 5.985692e-03 2.439665e-02 < < < ********** DONE: MNDO-CIS ********** < < < Energies: < | kind | [a.u.] | [eV] | < Core kinetic: 1.274281e-04 3.467523e-03 < Core repulsion: 2.207065e+01 6.005778e+02 < Electronic < (inc. core rep.): -1.225103e+01 -3.333703e+02 < Total: -1.225091e+01 -3.333668e+02 < Error: 2.892434e-07 7.870777e-06 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 1.406618e-04 3.775010e-02 -4.934772e-06 7.443501e-05 1.997649e-02 -2.611369e-06 < Atom coordinates: 1 C 2.822721e+00 -2.832322e-02 3.777949e-03 1.493720e+00 -1.498800e-02 1.999204e-03 < Atom coordinates: 2 H -6.619959e-01 1.968196e+00 1.873466e-03 -3.503132e-01 1.041524e+00 9.913957e-04 < Atom coordinates: 3 H -6.959788e-01 -9.837309e-01 -1.738732e+00 -3.682961e-01 -5.205680e-01 -9.200974e-01 < Atom coordinates: 4 H -6.996512e-01 -9.843774e-01 1.704054e+00 -3.702394e-01 -5.209101e-01 9.017468e-01 < Atom coordinates: 5 H 3.500092e+00 9.828735e-01 -1.702487e+00 1.852169e+00 5.201143e-01 -9.009173e-01 < Atom coordinates: 6 H 3.458708e+00 9.904512e-01 1.720071e+00 1.830269e+00 5.241242e-01 9.102226e-01 < Atom coordinates: 7 H 3.515418e+00 -1.966161e+00 -1.021027e-05 1.860279e+00 -1.040447e+00 -5.403042e-06 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.409688e+00 4.008517e-03 9.965592e-04 7.459748e-01 2.121216e-03 5.273564e-04 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04 < < | i-th | atom type | px[a.u.] | py[a.u.] | pz[a.u.] | | px[u] | py[u] | pz[u] | [u] = [(g/Mol)*(angst/fs)] < Atom momenta: 0 C 7.146442e-03 -2.254433e-03 -2.506201e-04 5.954679e-01 -1.878476e-01 -2.088259e-02 < Atom momenta: 1 C -7.696313e-03 1.151303e-03 -7.616835e-05 -6.412852e-01 9.593084e-02 -6.346628e-03 < Atom momenta: 2 H -2.520426e-03 3.410734e-03 -6.921351e-05 -2.100112e-01 2.841949e-01 -5.767125e-03 < Atom momenta: 3 H -1.579448e-03 -5.461289e-04 -7.826218e-04 -1.316055e-01 -4.550547e-02 -6.521094e-02 < Atom momenta: 4 H -1.928104e-03 -8.848130e-04 1.179667e-03 -1.606567e-01 -7.372588e-02 9.829417e-02 < Atom momenta: 5 H 2.164143e-03 9.183196e-04 -1.746888e-03 1.803244e-01 7.651778e-02 -1.455572e-01 < Atom momenta: 6 H 2.168159e-03 9.981189e-04 1.789362e-03 1.806590e-01 8.316695e-02 1.490963e-01 < Atom momenta: 7 H 2.245547e-03 -2.793101e-03 -4.351710e-05 1.871073e-01 -2.327315e-01 -3.626006e-03 < < Time in [fs]: 0.250000 < ========== DONE: MD step 5 < ********** DONE: Molecular dynamics ********** > Error in mndo::Mndo::DoSCF: SCF did not met convergence criterion. maxIterationsSCF=50 > > key value pairs: > backtrace: > ../src/molds(+0x2a18f) [0x55c7809f718f] > ../src/molds(+0x2a302) [0x55c7809f7302] > ../src/molds(+0x1edc5) [0x55c7809ebdc5] > ../src/molds(+0xdbbcd) [0x55c780aa8bcd] > ../src/molds(+0xf305a) [0x55c780ac005a] > ../src/molds(+0xf3640) [0x55c780ac0640] > ../src/molds(+0x29292) [0x55c7809f6292] > /lib/x86_64-linux-gnu/libc.so.6(__libc_start_main+0xea) [0x7f20e6e56d0a] > ../src/molds(+0x2939a) [0x55c7809f639a] < >>>>> The MolDS finished normally! <<<<< > >>>>> The MolDS finished abnormally.............. <<<<< --------------------------------------------------- ---------- Test of MNDO/CIS-singlet-force -------- ---------- With Davidson for the CIS -------- --------------------------------------------------- >>> C2H6 <<< MPI processes: 1 MKL_NUM_THREADS:1 OMP_NUM_THREADS:1 command: ../src/molds < c2h6_mndo_davidsonCIS_singlet_force.in > temp.dat command: diff c2h6_mndo_davidsonCIS_singlet_force.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < < < < MNDO-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.315630e+00 -3.580040e+01 < Energy of MO: 1 occ -9.012459e-01 -2.452434e+01 < Energy of MO: 2 occ -5.665117e-01 -1.541569e+01 < Energy of MO: 3 occ -5.600988e-01 -1.524119e+01 < Energy of MO: 4 occ -4.863008e-01 -1.323303e+01 < Energy of MO: 5 occ -4.692403e-01 -1.276878e+01 < Energy of MO: 6 occ -4.631586e-01 -1.260329e+01 < Energy of MO: 7 unocc 1.376577e-01 3.745888e+00 < Energy of MO: 8 unocc 1.425368e-01 3.878655e+00 < Energy of MO: 9 unocc 1.581580e-01 4.303733e+00 < Energy of MO: 10 unocc 1.722615e-01 4.687511e+00 < Energy of MO: 11 unocc 1.780244e-01 4.844330e+00 < Energy of MO: 12 unocc 2.129567e-01 5.794894e+00 < Energy of MO: 13 unocc 2.198782e-01 5.983239e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.255203e+01 -3.415609e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.207380e+01 6.006635e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -1.995847e-02 -3.192655e-02 -1.222776e-02 3.958742e-02 -5.072938e-02 -8.114922e-02 -3.107987e-02 1.006212e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 7.728444e-03 -2.059097e-02 1.916641e-03 2.207692e-02 1.964375e-02 -5.233704e-02 4.871616e-03 5.611395e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -2.768691e-02 -1.133558e-02 -1.414440e-02 3.309267e-02 -7.037313e-02 -2.881219e-02 -3.595149e-02 8.411319e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 1.051891e-02 < Mulliken charge(SCF): 0 1 C 4.000000e+00 1.158409e-02 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.415141e-04 < Mulliken charge(SCF): 0 3 H 1.000000e+00 -7.292748e-03 < Mulliken charge(SCF): 0 4 H 1.000000e+00 -5.764821e-03 < Mulliken charge(SCF): 0 5 H 1.000000e+00 -5.526590e-03 < Mulliken charge(SCF): 0 6 H 1.000000e+00 -5.926177e-03 < Mulliken charge(SCF): 0 7 H 1.000000e+00 1.465817e-03 < < | [a.u.] | [Kcal/mol] | < Heats of formation: -2.736798e-02 -1.717367e+01 < < ********** DONE: MNDO-SCF ********** < < < ********** START: MNDO-CIS ********** < ----------- START: Calculation of the CIS matrix ----------- < ----------- DONE: Calculation of the CIS matrix ----------- < < ====== START: Davidson-CIS ===== < Davidson iter=0 < < Davidson iter=1 < < Davidson iter=2 < < Davidson iter=3 < < Davidson iter=4 < < Davidson iter=5 < < Davidson iter=6 < < Davidson iter=7 < < Davidson iter=8 < < Davidson iter=9 < < Davidson iter=10 < < Davidson iter=11 < < < < Davidson for MNDO-CIS met convergence criterion(^^b < < < ====== DONE: Davidson-CIS ===== < < < | i-th | e[a.u.] | e[eV] | dominant eigenvector coefficients (occ. -> vir.) | < Excitation energies: 1 3.011267e-01 8.194141e+00 6.653826e-01 (6 -> 7) < Excitation energies: 2 3.326270e-01 9.051315e+00 5.822900e-01 (5 -> 7) < Excitation energies: 3 3.369532e-01 9.169038e+00 -3.906344e-01 (6 -> 10) < Excitation energies: 4 3.393677e-01 9.234738e+00 4.965738e-01 (6 -> 8) < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total dipole moment: 0 -1.995847e-02 -3.192655e-02 -1.222776e-02 3.958742e-02 -5.072938e-02 -8.114922e-02 -3.107987e-02 1.006212e-01 < Total dipole moment: 1 -6.026322e-03 -2.770573e-02 -7.716075e-03 2.938472e-02 -1.531738e-02 -7.042096e-02 -1.961231e-02 7.468853e-02 < Total dipole moment: 2 3.322222e-03 -2.399805e-02 -5.333043e-03 2.480695e-02 8.444247e-03 -6.099696e-02 -1.355525e-02 6.305299e-02 < Total dipole moment: 3 3.653621e-02 -1.860627e-02 2.103779e-03 4.105501e-02 9.286581e-02 -4.729242e-02 5.347273e-03 1.043514e-01 < Total dipole moment: 4 3.620674e-02 -2.106365e-02 2.930635e-04 4.188903e-02 9.202836e-02 -5.353847e-02 7.448932e-04 1.064713e-01 < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic dipole moment: 0 7.728444e-03 -2.059097e-02 1.916641e-03 2.207692e-02 1.964375e-02 -5.233704e-02 4.871616e-03 5.611395e-02 < Electronic dipole moment: 1 2.166059e-02 -1.637015e-02 6.428326e-03 2.790137e-02 5.505574e-02 -4.160878e-02 1.633918e-02 7.091822e-02 < Electronic dipole moment: 2 3.100913e-02 -1.266246e-02 8.811358e-03 3.463444e-02 7.881737e-02 -3.218478e-02 2.239624e-02 8.803198e-02 < Electronic dipole moment: 3 6.422312e-02 -7.270683e-03 1.624818e-02 6.664440e-02 1.632389e-01 -1.848024e-02 4.129876e-02 1.693932e-01 < Electronic dipole moment: 4 6.389365e-02 -9.728068e-03 1.443746e-02 6.622291e-02 1.624015e-01 -2.472629e-02 3.669638e-02 1.683219e-01 < < | from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Transition dipole moment: 0 -> 1 -2.360388e-01 -2.256699e-01 -4.342440e-02 3.294342e-01 -5.999508e-01 -5.735959e-01 -1.103738e-01 8.373384e-01 < Transition dipole moment: 0 -> 2 -4.875580e-02 -3.176505e-02 -5.235532e-02 7.827660e-02 -1.239249e-01 -8.073871e-02 -1.330740e-01 1.989593e-01 < Transition dipole moment: 0 -> 3 -2.744886e-01 -2.689793e-01 -7.443261e-01 8.376844e-01 -6.976805e-01 -6.836774e-01 -1.891889e+00 2.129182e+00 < Transition dipole moment: 0 -> 4 3.996160e-01 5.793969e-01 -5.636634e-01 9.017262e-01 1.015723e+00 1.472680e+00 -1.432690e+00 2.291960e+00 < < < ********** DONE: MNDO-CIS ********** < < < < ========= Initial conditions < Energies: < | kind | [a.u.] | [eV] | < Core kinetic: 0.000000e+00 0.000000e+00 < Core repulsion: 2.207380e+01 6.006635e+02 < Electronic < (inc. core rep.): -1.225091e+01 -3.333668e+02 < Total: -1.225091e+01 -3.333668e+02 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 0.000000e+00 3.779452e-02 0.000000e+00 0.000000e+00 2.000000e-02 0.000000e+00 < Atom coordinates: 1 C 2.822873e+00 -2.834589e-02 3.779452e-03 1.493800e+00 -1.500000e-02 2.000000e-03 < Atom coordinates: 2 H -6.614042e-01 1.967394e+00 1.889726e-03 -3.500000e-01 1.041100e+00 1.000000e-03 < Atom coordinates: 3 H -6.956082e-01 -9.836025e-01 -1.738548e+00 -3.681000e-01 -5.205000e-01 -9.200000e-01 < Atom coordinates: 4 H -6.991987e-01 -9.841694e-01 1.703777e+00 -3.700000e-01 -5.208000e-01 9.016000e-01 < Atom coordinates: 5 H 3.499584e+00 9.826576e-01 -1.702076e+00 1.851900e+00 5.200000e-01 -9.007000e-01 < Atom coordinates: 6 H 3.458199e+00 9.902165e-01 1.719651e+00 1.830000e+00 5.240000e-01 9.100000e-01 < Atom coordinates: 7 H 3.514891e+00 -1.965504e+00 0.000000e+00 1.860000e+00 -1.040100e+00 0.000000e+00 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.409688e+00 4.008514e-03 9.965583e-04 7.459748e-01 2.121214e-03 5.273559e-04 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04 < < | i-th | atom type | px[a.u.] | py[a.u.] | pz[a.u.] | | px[u] | py[u] | pz[u] | [u] = [(g/Mol)*(angst/fs)] < Atom momenta: 0 C 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 < Atom momenta: 1 C 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 < Atom momenta: 2 H 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 < Atom momenta: 3 H 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 < Atom momenta: 4 H 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 < Atom momenta: 5 H 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 < Atom momenta: 6 H 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 < Atom momenta: 7 H 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 < < < ========== START: MD step 1 < ********** START: MNDO-SCF ********** < | RMS density | DIIS error | DIIS on/off | damping on/off | < < < < MNDO-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.315622e+00 -3.580020e+01 < Energy of MO: 1 occ -9.012383e-01 -2.452414e+01 < Energy of MO: 2 occ -5.665074e-01 -1.541557e+01 < Energy of MO: 3 occ -5.600958e-01 -1.524110e+01 < Energy of MO: 4 occ -4.863018e-01 -1.323305e+01 < Energy of MO: 5 occ -4.692370e-01 -1.276869e+01 < Energy of MO: 6 occ -4.631557e-01 -1.260321e+01 < Energy of MO: 7 unocc 1.376545e-01 3.745799e+00 < Energy of MO: 8 unocc 1.425327e-01 3.878544e+00 < Energy of MO: 9 unocc 1.581578e-01 4.303728e+00 < Energy of MO: 10 unocc 1.722592e-01 4.687449e+00 < Energy of MO: 11 unocc 1.780212e-01 4.844243e+00 < Energy of MO: 12 unocc 2.129520e-01 5.794766e+00 < Energy of MO: 13 unocc 2.198746e-01 5.983140e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.255204e+01 -3.415610e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.207368e+01 6.006601e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -1.994820e-02 -3.191752e-02 -1.222404e-02 3.957380e-02 -5.070327e-02 -8.112626e-02 -3.107043e-02 1.005866e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 7.735282e-03 -2.058884e-02 1.918315e-03 2.207748e-02 1.966113e-02 -5.233163e-02 4.875870e-03 5.611536e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -2.768348e-02 -1.132868e-02 -1.414236e-02 3.308656e-02 -7.036440e-02 -2.879464e-02 -3.594630e-02 8.409766e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 1.051354e-02 < Mulliken charge(SCF): 0 1 C 4.000000e+00 1.158692e-02 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.428334e-04 < Mulliken charge(SCF): 0 3 H 1.000000e+00 -7.290961e-03 < Mulliken charge(SCF): 0 4 H 1.000000e+00 -5.763111e-03 < Mulliken charge(SCF): 0 5 H 1.000000e+00 -5.527249e-03 < Mulliken charge(SCF): 0 6 H 1.000000e+00 -5.926880e-03 < Mulliken charge(SCF): 0 7 H 1.000000e+00 1.464900e-03 < < | [a.u.] | [Kcal/mol] | < Heats of formation: -2.736965e-02 -1.717471e+01 < < ********** DONE: MNDO-SCF ********** < < < ********** START: MNDO-CIS ********** < ----------- START: Calculation of the CIS matrix ----------- < ----------- DONE: Calculation of the CIS matrix ----------- < < ====== START: Davidson-CIS ===== < Davidson iter=0 < < Davidson iter=1 < < Davidson iter=2 < < Davidson iter=3 < < Davidson iter=4 < < Davidson iter=5 < < Davidson iter=6 < < Davidson iter=7 < < Davidson iter=8 < < Davidson iter=9 < < Davidson iter=10 < < Davidson iter=11 < < < < Davidson for MNDO-CIS met convergence criterion(^^b < < < ====== DONE: Davidson-CIS ===== < < < | i-th | e[a.u.] | e[eV] | dominant eigenvector coefficients (occ. -> vir.) | < Excitation energies: 1 3.011230e-01 8.194039e+00 6.653853e-01 (6 -> 7) < Excitation energies: 2 3.326245e-01 9.051245e+00 5.823244e-01 (5 -> 7) < Excitation energies: 3 3.369505e-01 9.168962e+00 -3.905373e-01 (6 -> 10) < Excitation energies: 4 3.393641e-01 9.234642e+00 4.969419e-01 (6 -> 8) < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total dipole moment: 0 -1.994820e-02 -3.191752e-02 -1.222404e-02 3.957380e-02 -5.070327e-02 -8.112626e-02 -3.107043e-02 1.005866e-01 < Total dipole moment: 1 -6.014792e-03 -2.769792e-02 -7.712493e-03 2.937405e-02 -1.528808e-02 -7.040110e-02 -1.960321e-02 7.466141e-02 < Total dipole moment: 2 3.332035e-03 -2.399243e-02 -5.329376e-03 2.480204e-02 8.469190e-03 -6.098268e-02 -1.354592e-02 6.304051e-02 < Total dipole moment: 3 3.653300e-02 -1.860206e-02 2.103841e-03 4.105025e-02 9.285765e-02 -4.728173e-02 5.347432e-03 1.043394e-01 < Total dipole moment: 4 3.631268e-02 -2.104572e-02 3.074111e-04 4.197175e-02 9.229765e-02 -5.349290e-02 7.813613e-04 1.066816e-01 < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic dipole moment: 0 7.735282e-03 -2.058884e-02 1.918315e-03 2.207748e-02 1.966113e-02 -5.233163e-02 4.875870e-03 5.611536e-02 < Electronic dipole moment: 1 2.166869e-02 -1.636924e-02 6.429865e-03 2.790748e-02 5.507633e-02 -4.160647e-02 1.634309e-02 7.093375e-02 < Electronic dipole moment: 2 3.101552e-02 -1.266375e-02 8.812982e-03 3.464104e-02 7.883360e-02 -3.218804e-02 2.240037e-02 8.804875e-02 < Electronic dipole moment: 3 6.421649e-02 -7.273380e-03 1.624620e-02 6.663781e-02 1.632221e-01 -1.848709e-02 4.129373e-02 1.693765e-01 < Electronic dipole moment: 4 6.399617e-02 -9.717042e-03 1.444977e-02 6.632289e-02 1.626621e-01 -2.469826e-02 3.672766e-02 1.685760e-01 < < | from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Transition dipole moment: 0 -> 1 -2.361569e-01 -2.256353e-01 -4.341545e-02 3.294939e-01 -6.002510e-01 -5.735078e-01 -1.103511e-01 8.374902e-01 < Transition dipole moment: 0 -> 2 -4.870398e-02 -3.175744e-02 -5.222300e-02 7.815276e-02 -1.237932e-01 -8.071939e-02 -1.327377e-01 1.986446e-01 < Transition dipole moment: 0 -> 3 -2.742267e-01 -2.689651e-01 -7.445057e-01 8.377537e-01 -6.970149e-01 -6.836411e-01 -1.892345e+00 2.129358e+00 < Transition dipole moment: 0 -> 4 3.983858e-01 5.788941e-01 -5.638185e-01 9.009556e-01 1.012596e+00 1.471402e+00 -1.433084e+00 2.290001e+00 < < < ********** DONE: MNDO-CIS ********** < < < Energies: < | kind | [a.u.] | [eV] | < Core kinetic: 5.127599e-06 1.395302e-04 < Core repulsion: 2.207368e+01 6.006601e+02 < Electronic < (inc. core rep.): -1.225091e+01 -3.333670e+02 < Total: -1.225091e+01 -3.333668e+02 < Error: 2.668212e-07 7.260631e-06 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 5.629593e-06 3.779274e-02 -1.975684e-07 2.979052e-06 1.999906e-02 -1.045487e-07 < Atom coordinates: 1 C 2.822867e+00 -2.834498e-02 3.779392e-03 1.493797e+00 -1.499952e-02 1.999968e-03 < Atom coordinates: 2 H -6.614279e-01 1.967426e+00 1.889075e-03 -3.500125e-01 1.041117e+00 9.996553e-04 < Atom coordinates: 3 H -6.956230e-01 -9.836076e-01 -1.738555e+00 -3.681079e-01 -5.205027e-01 -9.200039e-01 < Atom coordinates: 4 H -6.992168e-01 -9.841777e-01 1.703788e+00 -3.700096e-01 -5.208044e-01 9.016059e-01 < Atom coordinates: 5 H 3.499604e+00 9.826663e-01 -1.702093e+00 1.851911e+00 5.200046e-01 -9.007087e-01 < Atom coordinates: 6 H 3.458219e+00 9.902259e-01 1.719668e+00 1.830011e+00 5.240050e-01 9.100089e-01 < Atom coordinates: 7 H 3.514912e+00 -1.965531e+00 -4.086375e-07 1.860011e+00 -1.040114e+00 -2.162416e-07 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.409688e+00 4.008514e-03 9.965583e-04 7.459748e-01 2.121214e-03 5.273559e-04 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04 < < | i-th | atom type | px[a.u.] | py[a.u.] | pz[a.u.] | | px[u] | py[u] | pz[u] | [u] = [(g/Mol)*(angst/fs)] < Atom momenta: 0 C 1.430853e-03 -4.523128e-04 -5.021308e-05 1.192239e-01 -3.768837e-02 -4.183939e-03 < Atom momenta: 1 C -1.540970e-03 2.307761e-04 -1.533163e-05 -1.283993e-01 1.922912e-02 -1.277488e-03 < Atom momenta: 2 H -5.052900e-04 6.851943e-04 -1.388897e-05 -4.210263e-02 5.709292e-02 -1.157280e-03 < Atom momenta: 3 H -3.162953e-04 -1.098603e-04 -1.574826e-04 -2.635489e-02 -9.153965e-03 -1.312203e-02 < Atom momenta: 4 H -3.861905e-04 -1.777861e-04 2.370903e-04 -3.217882e-02 -1.481379e-02 1.975524e-02 < Atom momenta: 5 H 4.335057e-04 1.845645e-04 -3.509380e-04 3.612129e-02 1.537859e-02 -2.924145e-02 < Atom momenta: 6 H 4.342666e-04 2.005610e-04 3.594771e-04 3.618470e-02 1.671148e-02 2.995295e-02 < Atom momenta: 7 H 4.501207e-04 -5.611367e-04 -8.713011e-06 3.750572e-02 -4.675598e-02 -7.260002e-04 < < Time in [fs]: 0.050000 < ========== DONE: MD step 1 < < ========== START: MD step 2 < ********** START: MNDO-SCF ********** < | RMS density | DIIS error | DIIS on/off | damping on/off | < < < < MNDO-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.315601e+00 -3.579961e+01 < Energy of MO: 1 occ -9.012159e-01 -2.452353e+01 < Energy of MO: 2 occ -5.664954e-01 -1.541525e+01 < Energy of MO: 3 occ -5.600875e-01 -1.524088e+01 < Energy of MO: 4 occ -4.863056e-01 -1.323316e+01 < Energy of MO: 5 occ -4.692277e-01 -1.276844e+01 < Energy of MO: 6 occ -4.631476e-01 -1.260299e+01 < Energy of MO: 7 unocc 1.376445e-01 3.745528e+00 < Energy of MO: 8 unocc 1.425204e-01 3.878209e+00 < Energy of MO: 9 unocc 1.581575e-01 4.303719e+00 < Energy of MO: 10 unocc 1.722530e-01 4.687280e+00 < Energy of MO: 11 unocc 1.780121e-01 4.843996e+00 < Energy of MO: 12 unocc 2.129381e-01 5.794387e+00 < Energy of MO: 13 unocc 2.198636e-01 5.982841e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.255204e+01 -3.415611e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.207330e+01 6.006498e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -1.991668e-02 -3.188973e-02 -1.221253e-02 3.953195e-02 -5.062317e-02 -8.105562e-02 -3.104116e-02 1.004802e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 7.756505e-03 -2.058176e-02 1.923702e-03 2.207879e-02 1.971507e-02 -5.231362e-02 4.889564e-03 5.611869e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -2.767319e-02 -1.130797e-02 -1.413623e-02 3.306824e-02 -7.033824e-02 -2.874200e-02 -3.593072e-02 8.405110e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 1.051168e-02 < Mulliken charge(SCF): 0 1 C 4.000000e+00 1.158717e-02 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.427759e-04 < Mulliken charge(SCF): 0 3 H 1.000000e+00 -7.289792e-03 < Mulliken charge(SCF): 0 4 H 1.000000e+00 -5.762053e-03 < Mulliken charge(SCF): 0 5 H 1.000000e+00 -5.527185e-03 < Mulliken charge(SCF): 0 6 H 1.000000e+00 -5.926840e-03 < Mulliken charge(SCF): 0 7 H 1.000000e+00 1.464245e-03 < < | [a.u.] | [Kcal/mol] | < Heats of formation: -2.737462e-02 -1.717783e+01 < < ********** DONE: MNDO-SCF ********** < < < ********** START: MNDO-CIS ********** < ----------- START: Calculation of the CIS matrix ----------- < ----------- DONE: Calculation of the CIS matrix ----------- < < ====== START: Davidson-CIS ===== < Davidson iter=0 < < Davidson iter=1 < < Davidson iter=2 < < Davidson iter=3 < < Davidson iter=4 < < Davidson iter=5 < < Davidson iter=6 < < Davidson iter=7 < < Davidson iter=8 < < Davidson iter=9 < < Davidson iter=10 < < Davidson iter=11 < < < < Davidson for MNDO-CIS met convergence criterion(^^b < < < ====== DONE: Davidson-CIS ===== < < < | i-th | e[a.u.] | e[eV] | dominant eigenvector coefficients (occ. -> vir.) | < Excitation energies: 1 3.011126e-01 8.193756e+00 6.653932e-01 (6 -> 7) < Excitation energies: 2 3.326177e-01 9.051061e+00 5.824287e-01 (5 -> 7) < Excitation energies: 3 3.369430e-01 9.168760e+00 -3.902240e-01 (6 -> 10) < Excitation energies: 4 3.393543e-01 9.234374e+00 4.979675e-01 (6 -> 8) < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total dipole moment: 0 -1.991668e-02 -3.188973e-02 -1.221253e-02 3.953195e-02 -5.062317e-02 -8.105562e-02 -3.104116e-02 1.004802e-01 < Total dipole moment: 1 -5.983910e-03 -2.767271e-02 -7.700991e-03 2.934095e-02 -1.520958e-02 -7.033702e-02 -1.957397e-02 7.457726e-02 < Total dipole moment: 2 3.357666e-03 -2.397382e-02 -5.317511e-03 2.478496e-02 8.534337e-03 -6.093540e-02 -1.351577e-02 6.299709e-02 < Total dipole moment: 3 3.651922e-02 -1.858779e-02 2.104874e-03 4.103157e-02 9.282261e-02 -4.724546e-02 5.350057e-03 1.042919e-01 < Total dipole moment: 4 3.660959e-02 -2.099231e-02 3.484532e-04 4.220261e-02 9.305232e-02 -5.335714e-02 8.856798e-04 1.072684e-01 < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic dipole moment: 0 7.756505e-03 -2.058176e-02 1.923702e-03 2.207879e-02 1.971507e-02 -5.231362e-02 4.889564e-03 5.611869e-02 < Electronic dipole moment: 1 2.168928e-02 -1.636474e-02 6.435241e-03 2.792206e-02 5.512866e-02 -4.159502e-02 1.635675e-02 7.097082e-02 < Electronic dipole moment: 2 3.103085e-02 -1.266585e-02 8.818721e-03 3.465700e-02 7.887258e-02 -3.219339e-02 2.241496e-02 8.808932e-02 < Electronic dipole moment: 3 6.419240e-02 -7.279818e-03 1.624111e-02 6.661407e-02 1.631609e-01 -1.850345e-02 4.128078e-02 1.693161e-01 < Electronic dipole moment: 4 6.428278e-02 -9.684337e-03 1.448468e-02 6.660231e-02 1.633906e-01 -2.461513e-02 3.681640e-02 1.692862e-01 < < | from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Transition dipole moment: 0 -> 1 -2.365142e-01 -2.255295e-01 -4.338830e-02 3.296742e-01 -6.011592e-01 -5.732389e-01 -1.102821e-01 8.379483e-01 < Transition dipole moment: 0 -> 2 -4.854767e-02 -3.173502e-02 -5.181655e-02 7.777495e-02 -1.233959e-01 -8.066240e-02 -1.317046e-01 1.976842e-01 < Transition dipole moment: 0 -> 3 -2.734493e-01 -2.689363e-01 -7.450899e-01 8.380097e-01 -6.950390e-01 -6.835680e-01 -1.893830e+00 2.130009e+00 < Transition dipole moment: 0 -> 4 3.948344e-01 5.775133e-01 -5.642286e-01 8.987601e-01 1.003569e+00 1.467893e+00 -1.434126e+00 2.284421e+00 < < < ********** DONE: MNDO-CIS ********** < < < Energies: < | kind | [a.u.] | [eV] | < Core kinetic: 2.049507e-05 5.577037e-04 < Core repulsion: 2.207330e+01 6.006498e+02 < Electronic < (inc. core rep.): -1.225093e+01 -3.333674e+02 < Total: -1.225091e+01 -3.333668e+02 < Error: 2.675371e-07 7.280113e-06 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 2.251670e-05 3.778741e-02 -7.901813e-07 1.191533e-05 1.999623e-02 -4.181459e-07 < Atom coordinates: 1 C 2.822849e+00 -2.834226e-02 3.779211e-03 1.493787e+00 -1.499808e-02 1.999872e-03 < Atom coordinates: 2 H -6.614989e-01 1.967522e+00 1.887121e-03 -3.500502e-01 1.041168e+00 9.986213e-04 < Atom coordinates: 3 H -6.956675e-01 -9.836231e-01 -1.738578e+00 -3.681314e-01 -5.205109e-01 -9.200156e-01 < Atom coordinates: 4 H -6.992711e-01 -9.842027e-01 1.703822e+00 -3.700383e-01 -5.208176e-01 9.016235e-01 < Atom coordinates: 5 H 3.499665e+00 9.826922e-01 -1.702142e+00 1.851943e+00 5.200183e-01 -9.007348e-01 < Atom coordinates: 6 H 3.458280e+00 9.902541e-01 1.719718e+00 1.830043e+00 5.240199e-01 9.100357e-01 < Atom coordinates: 7 H 3.514975e+00 -1.965609e+00 -1.634440e-06 1.860045e+00 -1.040156e+00 -8.649082e-07 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.409688e+00 4.008515e-03 9.965584e-04 7.459748e-01 2.121215e-03 5.273560e-04 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04 < < | i-th | atom type | px[a.u.] | py[a.u.] | pz[a.u.] | | px[u] | py[u] | pz[u] | [u] = [(g/Mol)*(angst/fs)] < Atom momenta: 0 C 2.861307e-03 -9.042668e-04 -1.004037e-04 2.384147e-01 -7.534684e-02 -8.366006e-03 < Atom momenta: 1 C -3.081506e-03 4.614219e-04 -3.063909e-05 -2.567625e-01 3.844738e-02 -2.552962e-03 < Atom momenta: 2 H -1.010277e-03 1.369625e-03 -2.776640e-05 -8.418002e-02 1.141222e-01 -2.313599e-03 < Atom momenta: 3 H -6.324882e-04 -2.195617e-04 -3.147250e-04 -5.270125e-02 -1.829469e-02 -2.622405e-02 < Atom momenta: 4 H -7.722373e-04 -3.553660e-04 4.738907e-04 -6.434566e-02 -2.961041e-02 3.948632e-02 < Atom momenta: 5 H 8.668411e-04 3.689035e-04 -7.014853e-04 7.222839e-02 3.073840e-02 -5.845034e-02 < Atom momenta: 6 H 8.683735e-04 4.008875e-04 7.185525e-04 7.235608e-02 3.340342e-02 5.987244e-02 < Atom momenta: 7 H 8.999874e-04 -1.121643e-03 -1.742364e-05 7.499027e-02 -9.345943e-02 -1.451802e-03 < < Time in [fs]: 0.100000 < ========== DONE: MD step 2 < < ========== START: MD step 3 < ********** START: MNDO-SCF ********** < | RMS density | DIIS error | DIIS on/off | damping on/off | < < < < MNDO-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.315565e+00 -3.579863e+01 < Energy of MO: 1 occ -9.011789e-01 -2.452252e+01 < Energy of MO: 2 occ -5.664754e-01 -1.541470e+01 < Energy of MO: 3 occ -5.600738e-01 -1.524051e+01 < Energy of MO: 4 occ -4.863121e-01 -1.323333e+01 < Energy of MO: 5 occ -4.692123e-01 -1.276802e+01 < Energy of MO: 6 occ -4.631343e-01 -1.260263e+01 < Energy of MO: 7 unocc 1.376280e-01 3.745078e+00 < Energy of MO: 8 unocc 1.424998e-01 3.877649e+00 < Energy of MO: 9 unocc 1.581569e-01 4.303702e+00 < Energy of MO: 10 unocc 1.722425e-01 4.686995e+00 < Energy of MO: 11 unocc 1.779969e-01 4.843581e+00 < Energy of MO: 12 unocc 2.129148e-01 5.793753e+00 < Energy of MO: 13 unocc 2.198452e-01 5.982341e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.255205e+01 -3.415614e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.207267e+01 6.006326e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -1.986408e-02 -3.184317e-02 -1.219326e-02 3.946194e-02 -5.048947e-02 -8.093729e-02 -3.099217e-02 1.003023e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 7.791955e-03 -2.056969e-02 1.932768e-03 2.208081e-02 1.980518e-02 -5.228295e-02 4.912608e-03 5.612384e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -2.765604e-02 -1.127348e-02 -1.412603e-02 3.303774e-02 -7.029465e-02 -2.865434e-02 -3.590478e-02 8.397358e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 1.051092e-02 < Mulliken charge(SCF): 0 1 C 4.000000e+00 1.158563e-02 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.420684e-04 < Mulliken charge(SCF): 0 3 H 1.000000e+00 -7.288534e-03 < Mulliken charge(SCF): 0 4 H 1.000000e+00 -5.760960e-03 < Mulliken charge(SCF): 0 5 H 1.000000e+00 -5.526577e-03 < Mulliken charge(SCF): 0 6 H 1.000000e+00 -5.926263e-03 < Mulliken charge(SCF): 0 7 H 1.000000e+00 1.463714e-03 < < | [a.u.] | [Kcal/mol] | < Heats of formation: -2.738286e-02 -1.718300e+01 < < ********** DONE: MNDO-SCF ********** < < < ********** START: MNDO-CIS ********** < ----------- START: Calculation of the CIS matrix ----------- < ----------- DONE: Calculation of the CIS matrix ----------- < < ====== START: Davidson-CIS ===== < Davidson iter=0 < < Davidson iter=1 < < Davidson iter=2 < < Davidson iter=3 < < Davidson iter=4 < < Davidson iter=5 < < Davidson iter=6 < < Davidson iter=7 < < Davidson iter=8 < < Davidson iter=9 < < Davidson iter=10 < < Davidson iter=11 < < Davidson iter=12 < < < < Davidson for MNDO-CIS met convergence criterion(^^b < < < ====== DONE: Davidson-CIS ===== < < < | i-th | e[a.u.] | e[eV] | dominant eigenvector coefficients (occ. -> vir.) | < Excitation energies: 1 3.010953e-01 8.193286e+00 6.654064e-01 (6 -> 7) < Excitation energies: 2 3.326064e-01 9.050753e+00 5.826017e-01 (5 -> 7) < Excitation energies: 3 3.369307e-01 9.168424e+00 -3.897017e-01 (6 -> 10) < Excitation energies: 4 3.393379e-01 9.233928e+00 4.995664e-01 (6 -> 8) < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total dipole moment: 0 -1.986408e-02 -3.184317e-02 -1.219326e-02 3.946194e-02 -5.048947e-02 -8.093729e-02 -3.099217e-02 1.003023e-01 < Total dipole moment: 1 -5.932907e-03 -2.763008e-02 -7.681604e-03 2.928528e-02 -1.507995e-02 -7.022867e-02 -1.952469e-02 7.443578e-02 < Total dipole moment: 2 3.400264e-03 -2.394214e-02 -5.297439e-03 2.475582e-02 8.642612e-03 -6.085486e-02 -1.346475e-02 6.292303e-02 < Total dipole moment: 3 3.649540e-02 -1.856334e-02 2.106780e-03 4.099940e-02 9.276208e-02 -4.718331e-02 5.354902e-03 1.042101e-01 < Total dipole moment: 4 3.708113e-02 -2.090489e-02 4.139018e-04 4.256989e-02 9.425085e-02 -5.313493e-02 1.052034e-03 1.082019e-01 < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic dipole moment: 0 7.791955e-03 -2.056969e-02 1.932768e-03 2.208081e-02 1.980518e-02 -5.228295e-02 4.912608e-03 5.612384e-02 < Electronic dipole moment: 1 2.172313e-02 -1.635660e-02 6.444421e-03 2.794572e-02 5.521470e-02 -4.157433e-02 1.638009e-02 7.103094e-02 < Electronic dipole moment: 2 3.105630e-02 -1.266865e-02 8.828586e-03 3.468332e-02 7.893726e-02 -3.220051e-02 2.244003e-02 8.815622e-02 < Electronic dipole moment: 3 6.415144e-02 -7.289854e-03 1.623281e-02 6.657367e-02 1.630567e-01 -1.852897e-02 4.125968e-02 1.692134e-01 < Electronic dipole moment: 4 6.473717e-02 -9.631403e-03 1.453993e-02 6.704531e-02 1.645455e-01 -2.448059e-02 3.695682e-02 1.704122e-01 < < | from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Transition dipole moment: 0 -> 1 -2.371075e-01 -2.253536e-01 -4.334318e-02 3.299740e-01 -6.026672e-01 -5.727920e-01 -1.101674e-01 8.387105e-01 < Transition dipole moment: 0 -> 2 -4.828874e-02 -3.169802e-02 -5.113919e-02 7.714781e-02 -1.227378e-01 -8.056835e-02 -1.299829e-01 1.960902e-01 < Transition dipole moment: 0 -> 3 -2.721627e-01 -2.688909e-01 -7.460589e-01 8.384383e-01 -6.917688e-01 -6.834527e-01 -1.896293e+00 2.131098e+00 < Transition dipole moment: 0 -> 4 3.890871e-01 5.752886e-01 -5.648526e-01 8.952118e-01 9.889609e-01 1.462238e+00 -1.435712e+00 2.275402e+00 < < < ********** DONE: MNDO-CIS ********** < < < Energies: < | kind | [a.u.] | [eV] | < Core kinetic: 4.605663e-05 1.253275e-03 < Core repulsion: 2.207267e+01 6.006326e+02 < Electronic < (inc. core rep.): -1.225095e+01 -3.333681e+02 < Total: -1.225091e+01 -3.333668e+02 < Error: 2.198960e-07 5.983723e-06 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 5.065673e-05 3.777851e-02 -1.777577e-06 2.680639e-05 1.999153e-02 -9.406534e-07 < Atom coordinates: 1 C 2.822818e+00 -2.833772e-02 3.778910e-03 1.493771e+00 -1.499568e-02 1.999713e-03 < Atom coordinates: 2 H -6.616174e-01 1.967683e+00 1.883866e-03 -3.501128e-01 1.041253e+00 9.968990e-04 < Atom coordinates: 3 H -6.957417e-01 -9.836488e-01 -1.738614e+00 -3.681706e-01 -5.205245e-01 -9.200352e-01 < Atom coordinates: 4 H -6.993617e-01 -9.842444e-01 1.703877e+00 -3.700862e-01 -5.208397e-01 9.016529e-01 < Atom coordinates: 5 H 3.499767e+00 9.827355e-01 -1.702224e+00 1.851997e+00 5.200412e-01 -9.007783e-01 < Atom coordinates: 6 H 3.458382e+00 9.903011e-01 1.719802e+00 1.830097e+00 5.240448e-01 9.100803e-01 < Atom coordinates: 7 H 3.515081e+00 -1.965741e+00 -3.677071e-06 1.860101e+00 -1.040225e+00 -1.945822e-06 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.409688e+00 4.008515e-03 9.965586e-04 7.459748e-01 2.121215e-03 5.273561e-04 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04 < < | i-th | atom type | px[a.u.] | py[a.u.] | pz[a.u.] | | px[u] | py[u] | pz[u] | [u] = [(g/Mol)*(angst/fs)] < Atom momenta: 0 C 4.290979e-03 -1.355506e-03 -1.505497e-04 3.575402e-01 -1.129458e-01 -1.254436e-02 < Atom momenta: 1 C -4.621189e-03 6.918096e-04 -4.589771e-05 -3.850545e-01 5.764413e-02 -3.824366e-03 < Atom momenta: 2 H -1.514661e-03 2.052530e-03 -4.162074e-05 -1.262072e-01 1.710243e-01 -3.467994e-03 < Atom momenta: 3 H -9.484782e-04 -3.289458e-04 -4.714881e-04 -7.903070e-02 -2.740898e-02 -3.928613e-02 < Atom momenta: 4 H -1.157999e-03 -5.325342e-04 7.101124e-04 -9.648877e-02 -4.437272e-02 5.916918e-02 < Atom momenta: 5 H 1.299838e-03 5.527917e-04 -1.051251e-03 1.083073e-01 4.606065e-02 -8.759414e-02 < Atom momenta: 6 H 1.302163e-03 6.007450e-04 1.076825e-03 1.085010e-01 5.005629e-02 8.972501e-02 < Atom momenta: 7 H 1.349348e-03 -1.680890e-03 -2.612952e-05 1.124327e-01 -1.400579e-01 -2.177208e-03 < < Time in [fs]: 0.150000 < ========== DONE: MD step 3 < < ========== START: MD step 4 < ********** START: MNDO-SCF ********** < | RMS density | DIIS error | DIIS on/off | damping on/off | < < < < MNDO-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.315515e+00 -3.579728e+01 < Energy of MO: 1 occ -9.011272e-01 -2.452111e+01 < Energy of MO: 2 occ -5.664476e-01 -1.541395e+01 < Energy of MO: 3 occ -5.600549e-01 -1.523999e+01 < Energy of MO: 4 occ -4.863214e-01 -1.323358e+01 < Energy of MO: 5 occ -4.691908e-01 -1.276743e+01 < Energy of MO: 6 occ -4.631158e-01 -1.260212e+01 < Energy of MO: 7 unocc 1.376045e-01 3.744438e+00 < Energy of MO: 8 unocc 1.424707e-01 3.876857e+00 < Energy of MO: 9 unocc 1.581559e-01 4.303677e+00 < Energy of MO: 10 unocc 1.722278e-01 4.686594e+00 < Energy of MO: 11 unocc 1.779755e-01 4.842998e+00 < Energy of MO: 12 unocc 2.128820e-01 5.792860e+00 < Energy of MO: 13 unocc 2.198193e-01 5.981635e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.255206e+01 -3.415617e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.207178e+01 6.006086e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -1.979066e-02 -3.177846e-02 -1.216642e-02 3.936449e-02 -5.030286e-02 -8.077281e-02 -3.092396e-02 1.000546e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 7.841368e-03 -2.055321e-02 1.945326e-03 2.208407e-02 1.993077e-02 -5.224107e-02 4.944528e-03 5.613211e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -2.763203e-02 -1.122525e-02 -1.411175e-02 3.299510e-02 -7.023363e-02 -2.853174e-02 -3.586849e-02 8.386520e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 1.051205e-02 < Mulliken charge(SCF): 0 1 C 4.000000e+00 1.158551e-02 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.400873e-04 < Mulliken charge(SCF): 0 3 H 1.000000e+00 -7.287295e-03 < Mulliken charge(SCF): 0 4 H 1.000000e+00 -5.760019e-03 < Mulliken charge(SCF): 0 5 H 1.000000e+00 -5.526350e-03 < Mulliken charge(SCF): 0 6 H 1.000000e+00 -5.926087e-03 < Mulliken charge(SCF): 0 7 H 1.000000e+00 1.462105e-03 < < | [a.u.] | [Kcal/mol] | < Heats of formation: -2.739430e-02 -1.719018e+01 < < ********** DONE: MNDO-SCF ********** < < < ********** START: MNDO-CIS ********** < ----------- START: Calculation of the CIS matrix ----------- < ----------- DONE: Calculation of the CIS matrix ----------- < < ====== START: Davidson-CIS ===== < Davidson iter=0 < < Davidson iter=1 < < Davidson iter=2 < < Davidson iter=3 < < Davidson iter=4 < < Davidson iter=5 < < Davidson iter=6 < < Davidson iter=7 < < Davidson iter=8 < < Davidson iter=9 < < Davidson iter=10 < < Davidson iter=11 < < Davidson iter=12 < < < < Davidson for MNDO-CIS met convergence criterion(^^b < < < ====== DONE: Davidson-CIS ===== < < < | i-th | e[a.u.] | e[eV] | dominant eigenvector coefficients (occ. -> vir.) | < Excitation energies: 1 3.010710e-01 8.192625e+00 6.654249e-01 (6 -> 7) < Excitation energies: 2 3.325904e-01 9.050319e+00 5.828459e-01 (5 -> 7) < Excitation energies: 3 3.369133e-01 9.167951e+00 -3.889665e-01 (6 -> 10) < Excitation energies: 4 3.393148e-01 9.233299e+00 -5.015957e-01 (6 -> 8) < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total dipole moment: 0 -1.979066e-02 -3.177846e-02 -1.216642e-02 3.936449e-02 -5.030286e-02 -8.077281e-02 -3.092396e-02 1.000546e-01 < Total dipole moment: 1 -5.862153e-03 -2.757104e-02 -7.654681e-03 2.920824e-02 -1.490011e-02 -7.007861e-02 -1.945626e-02 7.423995e-02 < Total dipole moment: 2 3.459690e-03 -2.389844e-02 -5.269467e-03 2.471583e-02 8.793657e-03 -6.074379e-02 -1.339365e-02 6.282139e-02 < Total dipole moment: 3 3.646043e-02 -1.852986e-02 2.108976e-03 4.095322e-02 9.267318e-02 -4.709823e-02 5.360484e-03 1.040927e-01 < Total dipole moment: 4 3.769664e-02 -2.078734e-02 4.991698e-04 4.305113e-02 9.581532e-02 -5.283616e-02 1.268763e-03 1.094251e-01 < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic dipole moment: 0 7.841368e-03 -2.055321e-02 1.945326e-03 2.208407e-02 1.993077e-02 -5.224107e-02 4.944528e-03 5.613211e-02 < Electronic dipole moment: 1 2.176988e-02 -1.634579e-02 6.457066e-03 2.797867e-02 5.533352e-02 -4.154687e-02 1.641223e-02 7.111471e-02 < Electronic dipole moment: 2 3.109172e-02 -1.267319e-02 8.842280e-03 3.472018e-02 7.902729e-02 -3.221205e-02 2.247484e-02 8.824991e-02 < Electronic dipole moment: 3 6.409246e-02 -7.304616e-03 1.622072e-02 6.651550e-02 1.629068e-01 -1.856649e-02 4.122897e-02 1.690656e-01 < Electronic dipole moment: 4 6.532867e-02 -9.562093e-03 1.461092e-02 6.762209e-02 1.660489e-01 -2.430442e-02 3.713725e-02 1.718783e-01 < < | from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Transition dipole moment: 0 -> 1 -2.379397e-01 -2.251065e-01 -4.327978e-02 3.303958e-01 -6.047825e-01 -5.721639e-01 -1.100063e-01 8.397826e-01 < Transition dipole moment: 0 -> 2 -4.792573e-02 -3.164589e-02 -5.018202e-02 7.626646e-02 -1.218151e-01 -8.043585e-02 -1.275500e-01 1.938501e-01 < Transition dipole moment: 0 -> 3 -2.703727e-01 -2.688357e-01 -7.474258e-01 8.390586e-01 -6.872190e-01 -6.833122e-01 -1.899767e+00 2.132675e+00 < Transition dipole moment: 0 -> 4 -3.813573e-01 -5.723361e-01 5.656245e-01 8.904678e-01 -9.693136e-01 -1.454734e+00 1.437674e+00 2.263344e+00 < < < ********** DONE: MNDO-CIS ********** < < < Energies: < | kind | [a.u.] | [eV] | < Core kinetic: 8.173628e-05 2.224175e-03 < Core repulsion: 2.207178e+01 6.006086e+02 < Electronic < (inc. core rep.): -1.225099e+01 -3.333690e+02 < Total: -1.225091e+01 -3.333668e+02 < Error: 2.970267e-07 8.082573e-06 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 9.004197e-05 3.776607e-02 -3.159317e-06 4.764816e-05 1.998495e-02 -1.671838e-06 < Atom coordinates: 1 C 2.822776e+00 -2.833137e-02 3.778489e-03 1.493749e+00 -1.499232e-02 1.999490e-03 < Atom coordinates: 2 H -6.617831e-01 1.967907e+00 1.879313e-03 -3.502005e-01 1.041372e+00 9.944898e-04 < Atom coordinates: 3 H -6.958455e-01 -9.836848e-01 -1.738666e+00 -3.682255e-01 -5.205436e-01 -9.200624e-01 < Atom coordinates: 4 H -6.994883e-01 -9.843026e-01 1.703955e+00 -3.701533e-01 -5.208705e-01 9.016940e-01 < Atom coordinates: 5 H 3.499909e+00 9.827959e-01 -1.702339e+00 1.852072e+00 5.200732e-01 -9.008392e-01 < Atom coordinates: 6 H 3.458525e+00 9.903668e-01 1.719920e+00 1.830172e+00 5.240795e-01 9.101426e-01 < Atom coordinates: 7 H 3.515228e+00 -1.965925e+00 -6.535974e-06 1.860179e+00 -1.040323e+00 -3.458688e-06 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.409688e+00 4.008516e-03 9.965589e-04 7.459748e-01 2.121215e-03 5.273562e-04 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04 < < | i-th | atom type | px[a.u.] | py[a.u.] | pz[a.u.] | | px[u] | py[u] | pz[u] | [u] = [(g/Mol)*(angst/fs)] < Atom momenta: 0 C 5.719487e-03 -1.805679e-03 -2.006295e-04 4.765687e-01 -1.504558e-01 -1.671719e-02 < Atom momenta: 1 C -6.159598e-03 9.218122e-04 -6.108271e-05 -5.132404e-01 7.680879e-02 -5.089637e-03 < Atom momenta: 2 H -2.018144e-03 2.733151e-03 -5.544041e-05 -1.681592e-01 2.277363e-01 -4.619500e-03 < Atom momenta: 3 H -1.264165e-03 -4.378542e-04 -6.275332e-04 -1.053349e-01 -3.648363e-02 -5.228838e-02 < Atom momenta: 4 H -1.543335e-03 -7.090853e-04 9.454674e-04 -1.285964e-01 -5.908360e-02 7.877983e-02 < Atom momenta: 5 H 1.732327e-03 7.360046e-04 -1.399847e-03 1.443439e-01 6.132662e-02 -1.166404e-01 < Atom momenta: 6 H 1.735477e-03 7.998997e-04 1.433894e-03 1.446063e-01 6.665060e-02 1.194773e-01 < Atom momenta: 7 H 1.797952e-03 -2.238250e-03 -3.482825e-05 1.498120e-01 -1.864992e-01 -2.902018e-03 < < Time in [fs]: 0.200000 < ========== DONE: MD step 4 < < ========== START: MD step 5 < ********** START: MNDO-SCF ********** < | RMS density | DIIS error | DIIS on/off | damping on/off | < < < < MNDO-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.315451e+00 -3.579554e+01 < Energy of MO: 1 occ -9.010607e-01 -2.451931e+01 < Energy of MO: 2 occ -5.664119e-01 -1.541297e+01 < Energy of MO: 3 occ -5.600304e-01 -1.523932e+01 < Energy of MO: 4 occ -4.863332e-01 -1.323391e+01 < Energy of MO: 5 occ -4.691632e-01 -1.276668e+01 < Energy of MO: 6 occ -4.630919e-01 -1.260147e+01 < Energy of MO: 7 unocc 1.375745e-01 3.743622e+00 < Energy of MO: 8 unocc 1.424335e-01 3.875845e+00 < Energy of MO: 9 unocc 1.581548e-01 4.303645e+00 < Energy of MO: 10 unocc 1.722089e-01 4.686081e+00 < Energy of MO: 11 unocc 1.779480e-01 4.842250e+00 < Energy of MO: 12 unocc 2.128400e-01 5.791718e+00 < Energy of MO: 13 unocc 2.197862e-01 5.980734e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.255207e+01 -3.415621e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.207065e+01 6.005778e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -1.969624e-02 -3.169504e-02 -1.213186e-02 3.923900e-02 -5.006285e-02 -8.056078e-02 -3.083611e-02 9.973562e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 7.904944e-03 -2.053173e-02 1.961550e-03 2.208818e-02 2.009237e-02 -5.218645e-02 4.985765e-03 5.614256e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -2.760118e-02 -1.116332e-02 -1.409341e-02 3.294038e-02 -7.015522e-02 -2.837433e-02 -3.582187e-02 8.372612e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 1.051231e-02 < Mulliken charge(SCF): 0 1 C 4.000000e+00 1.158386e-02 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.381207e-04 < Mulliken charge(SCF): 0 3 H 1.000000e+00 -7.285425e-03 < Mulliken charge(SCF): 0 4 H 1.000000e+00 -5.758491e-03 < Mulliken charge(SCF): 0 5 H 1.000000e+00 -5.525608e-03 < Mulliken charge(SCF): 0 6 H 1.000000e+00 -5.925408e-03 < Mulliken charge(SCF): 0 7 H 1.000000e+00 1.460648e-03 < < | [a.u.] | [Kcal/mol] | < Heats of formation: -2.740883e-02 -1.719930e+01 < < ********** DONE: MNDO-SCF ********** < < < ********** START: MNDO-CIS ********** < ----------- START: Calculation of the CIS matrix ----------- < ----------- DONE: Calculation of the CIS matrix ----------- < < ====== START: Davidson-CIS ===== < Davidson iter=0 < < Davidson iter=1 < < Davidson iter=2 < < Davidson iter=3 < < Davidson iter=4 < < Davidson iter=5 < < Davidson iter=6 < < Davidson iter=7 < < Davidson iter=8 < < Davidson iter=9 < < Davidson iter=10 < < Davidson iter=11 < < Davidson iter=12 < < < < Davidson for MNDO-CIS met convergence criterion(^^b < < < ====== DONE: Davidson-CIS ===== < < < | i-th | e[a.u.] | e[eV] | dominant eigenvector coefficients (occ. -> vir.) | < Excitation energies: 1 3.010399e-01 8.191777e+00 6.654482e-01 (6 -> 7) < Excitation energies: 2 3.325698e-01 9.049758e+00 5.831586e-01 (5 -> 7) < Excitation energies: 3 3.368910e-01 9.167345e+00 -3.880238e-01 (6 -> 10) < Excitation energies: 4 3.392850e-01 9.232489e+00 -5.038765e-01 (6 -> 8) < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total dipole moment: 0 -1.969624e-02 -3.169504e-02 -1.213186e-02 3.923900e-02 -5.006285e-02 -8.056078e-02 -3.083611e-02 9.973562e-02 < Total dipole moment: 1 -5.771027e-03 -2.749476e-02 -7.619954e-03 2.910893e-02 -1.466849e-02 -6.988471e-02 -1.936800e-02 7.398755e-02 < Total dipole moment: 2 3.537284e-03 -2.384172e-02 -5.233231e-03 2.466428e-02 8.990882e-03 -6.059963e-02 -1.330155e-02 6.269037e-02 < Total dipole moment: 3 3.641469e-02 -1.848641e-02 2.111694e-03 4.089298e-02 9.255692e-02 -4.698777e-02 5.367392e-03 1.039396e-01 < Total dipole moment: 4 3.841688e-02 -2.064270e-02 5.991713e-04 4.361579e-02 9.764600e-02 -5.246851e-02 1.522942e-03 1.108603e-01 < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic dipole moment: 0 7.904944e-03 -2.053173e-02 1.961550e-03 2.208818e-02 2.009237e-02 -5.218645e-02 4.985765e-03 5.614256e-02 < Electronic dipole moment: 1 2.183015e-02 -1.633144e-02 6.473451e-03 2.802101e-02 5.548673e-02 -4.151038e-02 1.645387e-02 7.122232e-02 < Electronic dipole moment: 2 3.113846e-02 -1.267841e-02 8.860175e-03 3.476850e-02 7.914610e-02 -3.222530e-02 2.252032e-02 8.837273e-02 < Electronic dipole moment: 3 6.401587e-02 -7.323088e-03 1.620510e-02 6.643993e-02 1.627121e-01 -1.861344e-02 4.118926e-02 1.688735e-01 < Electronic dipole moment: 4 6.601806e-02 -9.479380e-03 1.469258e-02 6.829433e-02 1.678012e-01 -2.409418e-02 3.734481e-02 1.735869e-01 < < | from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Transition dipole moment: 0 -> 1 -2.390051e-01 -2.247895e-01 -4.319846e-02 3.309378e-01 -6.074905e-01 -5.713580e-01 -1.097996e-01 8.411602e-01 < Transition dipole moment: 0 -> 2 -4.746319e-02 -3.157918e-02 -4.895199e-02 7.514184e-02 -1.206394e-01 -8.026628e-02 -1.244236e-01 1.909915e-01 < Transition dipole moment: 0 -> 3 -2.681048e-01 -2.687740e-01 -7.491669e-01 8.398635e-01 -6.814545e-01 -6.831555e-01 -1.904193e+00 2.134720e+00 < Transition dipole moment: 0 -> 4 -3.719799e-01 -5.688048e-01 5.664620e-01 8.847526e-01 -9.454788e-01 -1.445758e+00 1.439803e+00 2.248817e+00 < < < ********** DONE: MNDO-CIS ********** < < < Energies: < | kind | [a.u.] | [eV] | < Core kinetic: 1.274281e-04 3.467522e-03 < Core repulsion: 2.207065e+01 6.005778e+02 < Electronic < (inc. core rep.): -1.225103e+01 -3.333703e+02 < Total: -1.225091e+01 -3.333668e+02 < Error: 2.892472e-07 7.870879e-06 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 1.406618e-04 3.775010e-02 -4.934796e-06 7.443502e-05 1.997649e-02 -2.611381e-06 < Atom coordinates: 1 C 2.822721e+00 -2.832322e-02 3.777949e-03 1.493720e+00 -1.498800e-02 1.999204e-03 < Atom coordinates: 2 H -6.619959e-01 1.968196e+00 1.873466e-03 -3.503132e-01 1.041524e+00 9.913956e-04 < Atom coordinates: 3 H -6.959788e-01 -9.837309e-01 -1.738732e+00 -3.682961e-01 -5.205680e-01 -9.200974e-01 < Atom coordinates: 4 H -6.996512e-01 -9.843774e-01 1.704054e+00 -3.702394e-01 -5.209101e-01 9.017468e-01 < Atom coordinates: 5 H 3.500092e+00 9.828735e-01 -1.702487e+00 1.852169e+00 5.201143e-01 -9.009173e-01 < Atom coordinates: 6 H 3.458708e+00 9.904512e-01 1.720071e+00 1.830269e+00 5.241242e-01 9.102226e-01 < Atom coordinates: 7 H 3.515418e+00 -1.966161e+00 -1.021037e-05 1.860279e+00 -1.040447e+00 -5.403093e-06 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.409688e+00 4.008517e-03 9.965592e-04 7.459748e-01 2.121216e-03 5.273564e-04 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04 < < | i-th | atom type | px[a.u.] | py[a.u.] | pz[a.u.] | | px[u] | py[u] | pz[u] | [u] = [(g/Mol)*(angst/fs)] < Atom momenta: 0 C 7.146442e-03 -2.254433e-03 -2.506212e-04 5.954679e-01 -1.878476e-01 -2.088268e-02 < Atom momenta: 1 C -7.696312e-03 1.151303e-03 -7.616967e-05 -6.412851e-01 9.593085e-02 -6.346738e-03 < Atom momenta: 2 H -2.520426e-03 3.410735e-03 -6.921385e-05 -2.100112e-01 2.841950e-01 -5.767154e-03 < Atom momenta: 3 H -1.579448e-03 -5.461290e-04 -7.826223e-04 -1.316055e-01 -4.550548e-02 -6.521097e-02 < Atom momenta: 4 H -1.928104e-03 -8.848143e-04 1.179668e-03 -1.606568e-01 -7.372599e-02 9.829433e-02 < Atom momenta: 5 H 2.164143e-03 9.183182e-04 -1.746886e-03 1.803244e-01 7.651766e-02 -1.455570e-01 < Atom momenta: 6 H 2.168158e-03 9.981187e-04 1.789362e-03 1.806590e-01 8.316693e-02 1.490962e-01 < Atom momenta: 7 H 2.245547e-03 -2.793099e-03 -4.351745e-05 1.871073e-01 -2.327313e-01 -3.626035e-03 < < Time in [fs]: 0.250000 < ========== DONE: MD step 5 < ********** DONE: Molecular dynamics ********** > Error in mndo::Mndo::DoSCF: SCF did not met convergence criterion. maxIterationsSCF=50 > > key value pairs: > backtrace: > ../src/molds(+0x2a18f) [0x55f9ca9a318f] > ../src/molds(+0x2a302) [0x55f9ca9a3302] > ../src/molds(+0x1edc5) [0x55f9ca997dc5] > ../src/molds(+0xdbbcd) [0x55f9caa54bcd] > ../src/molds(+0xf305a) [0x55f9caa6c05a] > ../src/molds(+0xf3640) [0x55f9caa6c640] > ../src/molds(+0x29292) [0x55f9ca9a2292] > /lib/x86_64-linux-gnu/libc.so.6(__libc_start_main+0xea) [0x7f48f205ed0a] > ../src/molds(+0x2939a) [0x55f9ca9a239a] < >>>>> The MolDS finished normally! <<<<< > >>>>> The MolDS finished abnormally.............. <<<<< MPI processes: 1 MKL_NUM_THREADS:2 OMP_NUM_THREADS:2 command: ../src/molds < c2h6_mndo_davidsonCIS_singlet_force.in > temp.dat command: diff c2h6_mndo_davidsonCIS_singlet_force.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < < < < MNDO-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.315630e+00 -3.580040e+01 < Energy of MO: 1 occ -9.012459e-01 -2.452434e+01 < Energy of MO: 2 occ -5.665117e-01 -1.541569e+01 < Energy of MO: 3 occ -5.600988e-01 -1.524119e+01 < Energy of MO: 4 occ -4.863008e-01 -1.323303e+01 < Energy of MO: 5 occ -4.692403e-01 -1.276878e+01 < Energy of MO: 6 occ -4.631586e-01 -1.260329e+01 < Energy of MO: 7 unocc 1.376577e-01 3.745888e+00 < Energy of MO: 8 unocc 1.425368e-01 3.878655e+00 < Energy of MO: 9 unocc 1.581580e-01 4.303733e+00 < Energy of MO: 10 unocc 1.722615e-01 4.687511e+00 < Energy of MO: 11 unocc 1.780244e-01 4.844330e+00 < Energy of MO: 12 unocc 2.129567e-01 5.794894e+00 < Energy of MO: 13 unocc 2.198782e-01 5.983239e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.255203e+01 -3.415609e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.207380e+01 6.006635e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -1.995847e-02 -3.192655e-02 -1.222776e-02 3.958742e-02 -5.072938e-02 -8.114922e-02 -3.107987e-02 1.006212e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 7.728444e-03 -2.059097e-02 1.916641e-03 2.207692e-02 1.964375e-02 -5.233704e-02 4.871616e-03 5.611395e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -2.768691e-02 -1.133558e-02 -1.414440e-02 3.309267e-02 -7.037313e-02 -2.881219e-02 -3.595149e-02 8.411319e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 1.051891e-02 < Mulliken charge(SCF): 0 1 C 4.000000e+00 1.158409e-02 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.415141e-04 < Mulliken charge(SCF): 0 3 H 1.000000e+00 -7.292748e-03 < Mulliken charge(SCF): 0 4 H 1.000000e+00 -5.764821e-03 < Mulliken charge(SCF): 0 5 H 1.000000e+00 -5.526590e-03 < Mulliken charge(SCF): 0 6 H 1.000000e+00 -5.926177e-03 < Mulliken charge(SCF): 0 7 H 1.000000e+00 1.465817e-03 < < | [a.u.] | [Kcal/mol] | < Heats of formation: -2.736798e-02 -1.717367e+01 < < ********** DONE: MNDO-SCF ********** < < < ********** START: MNDO-CIS ********** < ----------- START: Calculation of the CIS matrix ----------- < ----------- DONE: Calculation of the CIS matrix ----------- < < ====== START: Davidson-CIS ===== < Davidson iter=0 < < Davidson iter=1 < < Davidson iter=2 < < Davidson iter=3 < < Davidson iter=4 < < Davidson iter=5 < < Davidson iter=6 < < Davidson iter=7 < < Davidson iter=8 < < Davidson iter=9 < < Davidson iter=10 < < Davidson iter=11 < < < < Davidson for MNDO-CIS met convergence criterion(^^b < < < ====== DONE: Davidson-CIS ===== < < < | i-th | e[a.u.] | e[eV] | dominant eigenvector coefficients (occ. -> vir.) | < Excitation energies: 1 3.011267e-01 8.194141e+00 6.653826e-01 (6 -> 7) < Excitation energies: 2 3.326270e-01 9.051315e+00 5.822900e-01 (5 -> 7) < Excitation energies: 3 3.369532e-01 9.169038e+00 -3.906344e-01 (6 -> 10) < Excitation energies: 4 3.393677e-01 9.234738e+00 4.965738e-01 (6 -> 8) < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total dipole moment: 0 -1.995847e-02 -3.192655e-02 -1.222776e-02 3.958742e-02 -5.072938e-02 -8.114922e-02 -3.107987e-02 1.006212e-01 < Total dipole moment: 1 -6.026322e-03 -2.770573e-02 -7.716075e-03 2.938472e-02 -1.531738e-02 -7.042096e-02 -1.961231e-02 7.468853e-02 < Total dipole moment: 2 3.322222e-03 -2.399805e-02 -5.333043e-03 2.480695e-02 8.444247e-03 -6.099696e-02 -1.355525e-02 6.305299e-02 < Total dipole moment: 3 3.653621e-02 -1.860627e-02 2.103779e-03 4.105501e-02 9.286581e-02 -4.729242e-02 5.347273e-03 1.043514e-01 < Total dipole moment: 4 3.620674e-02 -2.106365e-02 2.930635e-04 4.188903e-02 9.202836e-02 -5.353847e-02 7.448932e-04 1.064713e-01 < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic dipole moment: 0 7.728444e-03 -2.059097e-02 1.916641e-03 2.207692e-02 1.964375e-02 -5.233704e-02 4.871616e-03 5.611395e-02 < Electronic dipole moment: 1 2.166059e-02 -1.637015e-02 6.428326e-03 2.790137e-02 5.505574e-02 -4.160878e-02 1.633918e-02 7.091822e-02 < Electronic dipole moment: 2 3.100913e-02 -1.266246e-02 8.811358e-03 3.463444e-02 7.881737e-02 -3.218478e-02 2.239624e-02 8.803198e-02 < Electronic dipole moment: 3 6.422312e-02 -7.270683e-03 1.624818e-02 6.664440e-02 1.632389e-01 -1.848024e-02 4.129876e-02 1.693932e-01 < Electronic dipole moment: 4 6.389365e-02 -9.728068e-03 1.443746e-02 6.622291e-02 1.624015e-01 -2.472629e-02 3.669638e-02 1.683219e-01 < < | from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Transition dipole moment: 0 -> 1 -2.360388e-01 -2.256699e-01 -4.342440e-02 3.294342e-01 -5.999508e-01 -5.735959e-01 -1.103738e-01 8.373384e-01 < Transition dipole moment: 0 -> 2 -4.875580e-02 -3.176505e-02 -5.235532e-02 7.827660e-02 -1.239249e-01 -8.073871e-02 -1.330740e-01 1.989593e-01 < Transition dipole moment: 0 -> 3 -2.744886e-01 -2.689793e-01 -7.443261e-01 8.376844e-01 -6.976805e-01 -6.836774e-01 -1.891889e+00 2.129182e+00 < Transition dipole moment: 0 -> 4 3.996160e-01 5.793969e-01 -5.636634e-01 9.017262e-01 1.015723e+00 1.472680e+00 -1.432690e+00 2.291960e+00 < < < ********** DONE: MNDO-CIS ********** < < < < ========= Initial conditions < Energies: < | kind | [a.u.] | [eV] | < Core kinetic: 0.000000e+00 0.000000e+00 < Core repulsion: 2.207380e+01 6.006635e+02 < Electronic < (inc. core rep.): -1.225091e+01 -3.333668e+02 < Total: -1.225091e+01 -3.333668e+02 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 0.000000e+00 3.779452e-02 0.000000e+00 0.000000e+00 2.000000e-02 0.000000e+00 < Atom coordinates: 1 C 2.822873e+00 -2.834589e-02 3.779452e-03 1.493800e+00 -1.500000e-02 2.000000e-03 < Atom coordinates: 2 H -6.614042e-01 1.967394e+00 1.889726e-03 -3.500000e-01 1.041100e+00 1.000000e-03 < Atom coordinates: 3 H -6.956082e-01 -9.836025e-01 -1.738548e+00 -3.681000e-01 -5.205000e-01 -9.200000e-01 < Atom coordinates: 4 H -6.991987e-01 -9.841694e-01 1.703777e+00 -3.700000e-01 -5.208000e-01 9.016000e-01 < Atom coordinates: 5 H 3.499584e+00 9.826576e-01 -1.702076e+00 1.851900e+00 5.200000e-01 -9.007000e-01 < Atom coordinates: 6 H 3.458199e+00 9.902165e-01 1.719651e+00 1.830000e+00 5.240000e-01 9.100000e-01 < Atom coordinates: 7 H 3.514891e+00 -1.965504e+00 0.000000e+00 1.860000e+00 -1.040100e+00 0.000000e+00 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.409688e+00 4.008514e-03 9.965583e-04 7.459748e-01 2.121214e-03 5.273559e-04 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04 < < | i-th | atom type | px[a.u.] | py[a.u.] | pz[a.u.] | | px[u] | py[u] | pz[u] | [u] = [(g/Mol)*(angst/fs)] < Atom momenta: 0 C 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 < Atom momenta: 1 C 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 < Atom momenta: 2 H 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 < Atom momenta: 3 H 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 < Atom momenta: 4 H 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 < Atom momenta: 5 H 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 < Atom momenta: 6 H 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 < Atom momenta: 7 H 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 < < < ========== START: MD step 1 < ********** START: MNDO-SCF ********** < | RMS density | DIIS error | DIIS on/off | damping on/off | < < < < MNDO-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.315622e+00 -3.580020e+01 < Energy of MO: 1 occ -9.012383e-01 -2.452414e+01 < Energy of MO: 2 occ -5.665074e-01 -1.541557e+01 < Energy of MO: 3 occ -5.600958e-01 -1.524110e+01 < Energy of MO: 4 occ -4.863018e-01 -1.323305e+01 < Energy of MO: 5 occ -4.692370e-01 -1.276869e+01 < Energy of MO: 6 occ -4.631557e-01 -1.260321e+01 < Energy of MO: 7 unocc 1.376545e-01 3.745799e+00 < Energy of MO: 8 unocc 1.425327e-01 3.878544e+00 < Energy of MO: 9 unocc 1.581578e-01 4.303728e+00 < Energy of MO: 10 unocc 1.722592e-01 4.687449e+00 < Energy of MO: 11 unocc 1.780212e-01 4.844243e+00 < Energy of MO: 12 unocc 2.129520e-01 5.794766e+00 < Energy of MO: 13 unocc 2.198746e-01 5.983140e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.255204e+01 -3.415610e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.207368e+01 6.006601e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -1.994820e-02 -3.191752e-02 -1.222404e-02 3.957380e-02 -5.070327e-02 -8.112626e-02 -3.107043e-02 1.005866e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 7.735282e-03 -2.058884e-02 1.918315e-03 2.207748e-02 1.966113e-02 -5.233163e-02 4.875870e-03 5.611536e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -2.768348e-02 -1.132868e-02 -1.414236e-02 3.308656e-02 -7.036440e-02 -2.879464e-02 -3.594630e-02 8.409766e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 1.051354e-02 < Mulliken charge(SCF): 0 1 C 4.000000e+00 1.158692e-02 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.428334e-04 < Mulliken charge(SCF): 0 3 H 1.000000e+00 -7.290961e-03 < Mulliken charge(SCF): 0 4 H 1.000000e+00 -5.763111e-03 < Mulliken charge(SCF): 0 5 H 1.000000e+00 -5.527249e-03 < Mulliken charge(SCF): 0 6 H 1.000000e+00 -5.926880e-03 < Mulliken charge(SCF): 0 7 H 1.000000e+00 1.464900e-03 < < | [a.u.] | [Kcal/mol] | < Heats of formation: -2.736965e-02 -1.717471e+01 < < ********** DONE: MNDO-SCF ********** < < < ********** START: MNDO-CIS ********** < ----------- START: Calculation of the CIS matrix ----------- < ----------- DONE: Calculation of the CIS matrix ----------- < < ====== START: Davidson-CIS ===== < Davidson iter=0 < < Davidson iter=1 < < Davidson iter=2 < < Davidson iter=3 < < Davidson iter=4 < < Davidson iter=5 < < Davidson iter=6 < < Davidson iter=7 < < Davidson iter=8 < < Davidson iter=9 < < Davidson iter=10 < < Davidson iter=11 < < < < Davidson for MNDO-CIS met convergence criterion(^^b < < < ====== DONE: Davidson-CIS ===== < < < | i-th | e[a.u.] | e[eV] | dominant eigenvector coefficients (occ. -> vir.) | < Excitation energies: 1 3.011230e-01 8.194039e+00 6.653853e-01 (6 -> 7) < Excitation energies: 2 3.326245e-01 9.051245e+00 5.823244e-01 (5 -> 7) < Excitation energies: 3 3.369505e-01 9.168962e+00 -3.905373e-01 (6 -> 10) < Excitation energies: 4 3.393641e-01 9.234642e+00 4.969419e-01 (6 -> 8) < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total dipole moment: 0 -1.994820e-02 -3.191752e-02 -1.222404e-02 3.957380e-02 -5.070327e-02 -8.112626e-02 -3.107043e-02 1.005866e-01 < Total dipole moment: 1 -6.014792e-03 -2.769792e-02 -7.712493e-03 2.937405e-02 -1.528808e-02 -7.040110e-02 -1.960321e-02 7.466141e-02 < Total dipole moment: 2 3.332035e-03 -2.399243e-02 -5.329376e-03 2.480204e-02 8.469190e-03 -6.098268e-02 -1.354592e-02 6.304051e-02 < Total dipole moment: 3 3.653300e-02 -1.860206e-02 2.103841e-03 4.105025e-02 9.285765e-02 -4.728173e-02 5.347432e-03 1.043394e-01 < Total dipole moment: 4 3.631268e-02 -2.104572e-02 3.074111e-04 4.197175e-02 9.229765e-02 -5.349290e-02 7.813613e-04 1.066816e-01 < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic dipole moment: 0 7.735282e-03 -2.058884e-02 1.918315e-03 2.207748e-02 1.966113e-02 -5.233163e-02 4.875870e-03 5.611536e-02 < Electronic dipole moment: 1 2.166869e-02 -1.636924e-02 6.429865e-03 2.790748e-02 5.507633e-02 -4.160647e-02 1.634309e-02 7.093375e-02 < Electronic dipole moment: 2 3.101552e-02 -1.266375e-02 8.812982e-03 3.464104e-02 7.883360e-02 -3.218804e-02 2.240037e-02 8.804875e-02 < Electronic dipole moment: 3 6.421649e-02 -7.273380e-03 1.624620e-02 6.663781e-02 1.632221e-01 -1.848709e-02 4.129373e-02 1.693765e-01 < Electronic dipole moment: 4 6.399617e-02 -9.717042e-03 1.444977e-02 6.632289e-02 1.626621e-01 -2.469826e-02 3.672766e-02 1.685760e-01 < < | from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Transition dipole moment: 0 -> 1 -2.361569e-01 -2.256353e-01 -4.341545e-02 3.294939e-01 -6.002510e-01 -5.735078e-01 -1.103511e-01 8.374902e-01 < Transition dipole moment: 0 -> 2 -4.870398e-02 -3.175744e-02 -5.222300e-02 7.815276e-02 -1.237932e-01 -8.071939e-02 -1.327377e-01 1.986446e-01 < Transition dipole moment: 0 -> 3 -2.742267e-01 -2.689651e-01 -7.445057e-01 8.377537e-01 -6.970149e-01 -6.836411e-01 -1.892345e+00 2.129358e+00 < Transition dipole moment: 0 -> 4 3.983858e-01 5.788941e-01 -5.638185e-01 9.009556e-01 1.012596e+00 1.471402e+00 -1.433084e+00 2.290001e+00 < < < ********** DONE: MNDO-CIS ********** < < < Energies: < | kind | [a.u.] | [eV] | < Core kinetic: 5.127599e-06 1.395302e-04 < Core repulsion: 2.207368e+01 6.006601e+02 < Electronic < (inc. core rep.): -1.225091e+01 -3.333670e+02 < Total: -1.225091e+01 -3.333668e+02 < Error: 2.668212e-07 7.260631e-06 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 5.629593e-06 3.779274e-02 -1.975684e-07 2.979052e-06 1.999906e-02 -1.045487e-07 < Atom coordinates: 1 C 2.822867e+00 -2.834498e-02 3.779392e-03 1.493797e+00 -1.499952e-02 1.999968e-03 < Atom coordinates: 2 H -6.614279e-01 1.967426e+00 1.889075e-03 -3.500125e-01 1.041117e+00 9.996553e-04 < Atom coordinates: 3 H -6.956230e-01 -9.836076e-01 -1.738555e+00 -3.681079e-01 -5.205027e-01 -9.200039e-01 < Atom coordinates: 4 H -6.992168e-01 -9.841777e-01 1.703788e+00 -3.700096e-01 -5.208044e-01 9.016059e-01 < Atom coordinates: 5 H 3.499604e+00 9.826663e-01 -1.702093e+00 1.851911e+00 5.200046e-01 -9.007087e-01 < Atom coordinates: 6 H 3.458219e+00 9.902259e-01 1.719668e+00 1.830011e+00 5.240050e-01 9.100089e-01 < Atom coordinates: 7 H 3.514912e+00 -1.965531e+00 -4.086375e-07 1.860011e+00 -1.040114e+00 -2.162416e-07 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.409688e+00 4.008514e-03 9.965583e-04 7.459748e-01 2.121214e-03 5.273559e-04 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04 < < | i-th | atom type | px[a.u.] | py[a.u.] | pz[a.u.] | | px[u] | py[u] | pz[u] | [u] = [(g/Mol)*(angst/fs)] < Atom momenta: 0 C 1.430853e-03 -4.523128e-04 -5.021308e-05 1.192239e-01 -3.768837e-02 -4.183939e-03 < Atom momenta: 1 C -1.540970e-03 2.307761e-04 -1.533163e-05 -1.283993e-01 1.922912e-02 -1.277488e-03 < Atom momenta: 2 H -5.052900e-04 6.851943e-04 -1.388897e-05 -4.210263e-02 5.709292e-02 -1.157280e-03 < Atom momenta: 3 H -3.162953e-04 -1.098603e-04 -1.574826e-04 -2.635489e-02 -9.153965e-03 -1.312203e-02 < Atom momenta: 4 H -3.861905e-04 -1.777861e-04 2.370903e-04 -3.217882e-02 -1.481379e-02 1.975524e-02 < Atom momenta: 5 H 4.335057e-04 1.845645e-04 -3.509380e-04 3.612129e-02 1.537859e-02 -2.924145e-02 < Atom momenta: 6 H 4.342666e-04 2.005610e-04 3.594771e-04 3.618470e-02 1.671148e-02 2.995295e-02 < Atom momenta: 7 H 4.501207e-04 -5.611367e-04 -8.713011e-06 3.750572e-02 -4.675598e-02 -7.260002e-04 < < Time in [fs]: 0.050000 < ========== DONE: MD step 1 < < ========== START: MD step 2 < ********** START: MNDO-SCF ********** < | RMS density | DIIS error | DIIS on/off | damping on/off | < < < < MNDO-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.315601e+00 -3.579961e+01 < Energy of MO: 1 occ -9.012159e-01 -2.452353e+01 < Energy of MO: 2 occ -5.664954e-01 -1.541525e+01 < Energy of MO: 3 occ -5.600875e-01 -1.524088e+01 < Energy of MO: 4 occ -4.863056e-01 -1.323316e+01 < Energy of MO: 5 occ -4.692277e-01 -1.276844e+01 < Energy of MO: 6 occ -4.631476e-01 -1.260299e+01 < Energy of MO: 7 unocc 1.376445e-01 3.745528e+00 < Energy of MO: 8 unocc 1.425204e-01 3.878209e+00 < Energy of MO: 9 unocc 1.581575e-01 4.303719e+00 < Energy of MO: 10 unocc 1.722530e-01 4.687280e+00 < Energy of MO: 11 unocc 1.780121e-01 4.843996e+00 < Energy of MO: 12 unocc 2.129381e-01 5.794387e+00 < Energy of MO: 13 unocc 2.198636e-01 5.982841e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.255204e+01 -3.415611e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.207330e+01 6.006498e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -1.991668e-02 -3.188973e-02 -1.221253e-02 3.953195e-02 -5.062317e-02 -8.105562e-02 -3.104116e-02 1.004802e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 7.756505e-03 -2.058176e-02 1.923702e-03 2.207879e-02 1.971507e-02 -5.231362e-02 4.889564e-03 5.611869e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -2.767319e-02 -1.130797e-02 -1.413623e-02 3.306824e-02 -7.033824e-02 -2.874200e-02 -3.593072e-02 8.405110e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 1.051168e-02 < Mulliken charge(SCF): 0 1 C 4.000000e+00 1.158717e-02 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.427759e-04 < Mulliken charge(SCF): 0 3 H 1.000000e+00 -7.289792e-03 < Mulliken charge(SCF): 0 4 H 1.000000e+00 -5.762053e-03 < Mulliken charge(SCF): 0 5 H 1.000000e+00 -5.527185e-03 < Mulliken charge(SCF): 0 6 H 1.000000e+00 -5.926840e-03 < Mulliken charge(SCF): 0 7 H 1.000000e+00 1.464245e-03 < < | [a.u.] | [Kcal/mol] | < Heats of formation: -2.737462e-02 -1.717783e+01 < < ********** DONE: MNDO-SCF ********** < < < ********** START: MNDO-CIS ********** < ----------- START: Calculation of the CIS matrix ----------- < ----------- DONE: Calculation of the CIS matrix ----------- < < ====== START: Davidson-CIS ===== < Davidson iter=0 < < Davidson iter=1 < < Davidson iter=2 < < Davidson iter=3 < < Davidson iter=4 < < Davidson iter=5 < < Davidson iter=6 < < Davidson iter=7 < < Davidson iter=8 < < Davidson iter=9 < < Davidson iter=10 < < Davidson iter=11 < < < < Davidson for MNDO-CIS met convergence criterion(^^b < < < ====== DONE: Davidson-CIS ===== < < < | i-th | e[a.u.] | e[eV] | dominant eigenvector coefficients (occ. -> vir.) | < Excitation energies: 1 3.011126e-01 8.193756e+00 6.653932e-01 (6 -> 7) < Excitation energies: 2 3.326177e-01 9.051061e+00 5.824287e-01 (5 -> 7) < Excitation energies: 3 3.369430e-01 9.168760e+00 -3.902240e-01 (6 -> 10) < Excitation energies: 4 3.393543e-01 9.234374e+00 4.979675e-01 (6 -> 8) < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total dipole moment: 0 -1.991668e-02 -3.188973e-02 -1.221253e-02 3.953195e-02 -5.062317e-02 -8.105562e-02 -3.104116e-02 1.004802e-01 < Total dipole moment: 1 -5.983910e-03 -2.767271e-02 -7.700991e-03 2.934095e-02 -1.520958e-02 -7.033702e-02 -1.957397e-02 7.457726e-02 < Total dipole moment: 2 3.357666e-03 -2.397382e-02 -5.317511e-03 2.478496e-02 8.534337e-03 -6.093540e-02 -1.351577e-02 6.299709e-02 < Total dipole moment: 3 3.651922e-02 -1.858779e-02 2.104874e-03 4.103157e-02 9.282261e-02 -4.724546e-02 5.350057e-03 1.042919e-01 < Total dipole moment: 4 3.660959e-02 -2.099231e-02 3.484532e-04 4.220261e-02 9.305232e-02 -5.335714e-02 8.856798e-04 1.072684e-01 < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic dipole moment: 0 7.756505e-03 -2.058176e-02 1.923702e-03 2.207879e-02 1.971507e-02 -5.231362e-02 4.889564e-03 5.611869e-02 < Electronic dipole moment: 1 2.168928e-02 -1.636474e-02 6.435241e-03 2.792206e-02 5.512866e-02 -4.159502e-02 1.635675e-02 7.097082e-02 < Electronic dipole moment: 2 3.103085e-02 -1.266585e-02 8.818721e-03 3.465700e-02 7.887258e-02 -3.219339e-02 2.241496e-02 8.808932e-02 < Electronic dipole moment: 3 6.419240e-02 -7.279818e-03 1.624111e-02 6.661407e-02 1.631609e-01 -1.850345e-02 4.128078e-02 1.693161e-01 < Electronic dipole moment: 4 6.428278e-02 -9.684337e-03 1.448468e-02 6.660231e-02 1.633906e-01 -2.461513e-02 3.681640e-02 1.692862e-01 < < | from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Transition dipole moment: 0 -> 1 -2.365142e-01 -2.255295e-01 -4.338830e-02 3.296742e-01 -6.011592e-01 -5.732389e-01 -1.102821e-01 8.379483e-01 < Transition dipole moment: 0 -> 2 -4.854767e-02 -3.173502e-02 -5.181655e-02 7.777495e-02 -1.233959e-01 -8.066240e-02 -1.317046e-01 1.976842e-01 < Transition dipole moment: 0 -> 3 -2.734493e-01 -2.689363e-01 -7.450899e-01 8.380097e-01 -6.950390e-01 -6.835680e-01 -1.893830e+00 2.130009e+00 < Transition dipole moment: 0 -> 4 3.948344e-01 5.775133e-01 -5.642286e-01 8.987601e-01 1.003569e+00 1.467893e+00 -1.434126e+00 2.284421e+00 < < < ********** DONE: MNDO-CIS ********** < < < Energies: < | kind | [a.u.] | [eV] | < Core kinetic: 2.049507e-05 5.577037e-04 < Core repulsion: 2.207330e+01 6.006498e+02 < Electronic < (inc. core rep.): -1.225093e+01 -3.333674e+02 < Total: -1.225091e+01 -3.333668e+02 < Error: 2.675371e-07 7.280113e-06 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 2.251670e-05 3.778741e-02 -7.901813e-07 1.191533e-05 1.999623e-02 -4.181459e-07 < Atom coordinates: 1 C 2.822849e+00 -2.834226e-02 3.779211e-03 1.493787e+00 -1.499808e-02 1.999872e-03 < Atom coordinates: 2 H -6.614989e-01 1.967522e+00 1.887121e-03 -3.500502e-01 1.041168e+00 9.986213e-04 < Atom coordinates: 3 H -6.956675e-01 -9.836231e-01 -1.738578e+00 -3.681314e-01 -5.205109e-01 -9.200156e-01 < Atom coordinates: 4 H -6.992711e-01 -9.842027e-01 1.703822e+00 -3.700383e-01 -5.208176e-01 9.016235e-01 < Atom coordinates: 5 H 3.499665e+00 9.826922e-01 -1.702142e+00 1.851943e+00 5.200183e-01 -9.007348e-01 < Atom coordinates: 6 H 3.458280e+00 9.902541e-01 1.719718e+00 1.830043e+00 5.240199e-01 9.100357e-01 < Atom coordinates: 7 H 3.514975e+00 -1.965609e+00 -1.634440e-06 1.860045e+00 -1.040156e+00 -8.649082e-07 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.409688e+00 4.008515e-03 9.965584e-04 7.459748e-01 2.121215e-03 5.273560e-04 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04 < < | i-th | atom type | px[a.u.] | py[a.u.] | pz[a.u.] | | px[u] | py[u] | pz[u] | [u] = [(g/Mol)*(angst/fs)] < Atom momenta: 0 C 2.861307e-03 -9.042668e-04 -1.004037e-04 2.384147e-01 -7.534684e-02 -8.366006e-03 < Atom momenta: 1 C -3.081506e-03 4.614219e-04 -3.063909e-05 -2.567625e-01 3.844738e-02 -2.552962e-03 < Atom momenta: 2 H -1.010277e-03 1.369625e-03 -2.776640e-05 -8.418002e-02 1.141222e-01 -2.313599e-03 < Atom momenta: 3 H -6.324882e-04 -2.195617e-04 -3.147250e-04 -5.270125e-02 -1.829469e-02 -2.622405e-02 < Atom momenta: 4 H -7.722373e-04 -3.553660e-04 4.738907e-04 -6.434566e-02 -2.961041e-02 3.948632e-02 < Atom momenta: 5 H 8.668411e-04 3.689035e-04 -7.014853e-04 7.222839e-02 3.073840e-02 -5.845034e-02 < Atom momenta: 6 H 8.683735e-04 4.008875e-04 7.185525e-04 7.235608e-02 3.340342e-02 5.987244e-02 < Atom momenta: 7 H 8.999874e-04 -1.121643e-03 -1.742364e-05 7.499027e-02 -9.345943e-02 -1.451802e-03 < < Time in [fs]: 0.100000 < ========== DONE: MD step 2 < < ========== START: MD step 3 < ********** START: MNDO-SCF ********** < | RMS density | DIIS error | DIIS on/off | damping on/off | < < < < MNDO-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.315565e+00 -3.579863e+01 < Energy of MO: 1 occ -9.011789e-01 -2.452252e+01 < Energy of MO: 2 occ -5.664754e-01 -1.541470e+01 < Energy of MO: 3 occ -5.600738e-01 -1.524051e+01 < Energy of MO: 4 occ -4.863121e-01 -1.323333e+01 < Energy of MO: 5 occ -4.692123e-01 -1.276802e+01 < Energy of MO: 6 occ -4.631343e-01 -1.260263e+01 < Energy of MO: 7 unocc 1.376280e-01 3.745078e+00 < Energy of MO: 8 unocc 1.424998e-01 3.877649e+00 < Energy of MO: 9 unocc 1.581569e-01 4.303702e+00 < Energy of MO: 10 unocc 1.722425e-01 4.686995e+00 < Energy of MO: 11 unocc 1.779969e-01 4.843581e+00 < Energy of MO: 12 unocc 2.129148e-01 5.793753e+00 < Energy of MO: 13 unocc 2.198452e-01 5.982341e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.255205e+01 -3.415614e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.207267e+01 6.006326e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -1.986408e-02 -3.184317e-02 -1.219326e-02 3.946194e-02 -5.048947e-02 -8.093729e-02 -3.099217e-02 1.003023e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 7.791955e-03 -2.056969e-02 1.932768e-03 2.208081e-02 1.980518e-02 -5.228295e-02 4.912608e-03 5.612384e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -2.765604e-02 -1.127348e-02 -1.412603e-02 3.303774e-02 -7.029465e-02 -2.865434e-02 -3.590478e-02 8.397358e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 1.051092e-02 < Mulliken charge(SCF): 0 1 C 4.000000e+00 1.158563e-02 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.420684e-04 < Mulliken charge(SCF): 0 3 H 1.000000e+00 -7.288534e-03 < Mulliken charge(SCF): 0 4 H 1.000000e+00 -5.760960e-03 < Mulliken charge(SCF): 0 5 H 1.000000e+00 -5.526577e-03 < Mulliken charge(SCF): 0 6 H 1.000000e+00 -5.926263e-03 < Mulliken charge(SCF): 0 7 H 1.000000e+00 1.463714e-03 < < | [a.u.] | [Kcal/mol] | < Heats of formation: -2.738286e-02 -1.718300e+01 < < ********** DONE: MNDO-SCF ********** < < < ********** START: MNDO-CIS ********** < ----------- START: Calculation of the CIS matrix ----------- < ----------- DONE: Calculation of the CIS matrix ----------- < < ====== START: Davidson-CIS ===== < Davidson iter=0 < < Davidson iter=1 < < Davidson iter=2 < < Davidson iter=3 < < Davidson iter=4 < < Davidson iter=5 < < Davidson iter=6 < < Davidson iter=7 < < Davidson iter=8 < < Davidson iter=9 < < Davidson iter=10 < < Davidson iter=11 < < Davidson iter=12 < < < < Davidson for MNDO-CIS met convergence criterion(^^b < < < ====== DONE: Davidson-CIS ===== < < < | i-th | e[a.u.] | e[eV] | dominant eigenvector coefficients (occ. -> vir.) | < Excitation energies: 1 3.010953e-01 8.193286e+00 6.654064e-01 (6 -> 7) < Excitation energies: 2 3.326064e-01 9.050753e+00 5.826017e-01 (5 -> 7) < Excitation energies: 3 3.369307e-01 9.168424e+00 -3.897017e-01 (6 -> 10) < Excitation energies: 4 3.393379e-01 9.233928e+00 4.995664e-01 (6 -> 8) < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total dipole moment: 0 -1.986408e-02 -3.184317e-02 -1.219326e-02 3.946194e-02 -5.048947e-02 -8.093729e-02 -3.099217e-02 1.003023e-01 < Total dipole moment: 1 -5.932907e-03 -2.763008e-02 -7.681604e-03 2.928528e-02 -1.507995e-02 -7.022867e-02 -1.952469e-02 7.443578e-02 < Total dipole moment: 2 3.400264e-03 -2.394214e-02 -5.297439e-03 2.475582e-02 8.642612e-03 -6.085486e-02 -1.346475e-02 6.292303e-02 < Total dipole moment: 3 3.649540e-02 -1.856334e-02 2.106780e-03 4.099940e-02 9.276208e-02 -4.718331e-02 5.354902e-03 1.042101e-01 < Total dipole moment: 4 3.708113e-02 -2.090489e-02 4.139018e-04 4.256989e-02 9.425085e-02 -5.313493e-02 1.052034e-03 1.082019e-01 < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic dipole moment: 0 7.791955e-03 -2.056969e-02 1.932768e-03 2.208081e-02 1.980518e-02 -5.228295e-02 4.912608e-03 5.612384e-02 < Electronic dipole moment: 1 2.172313e-02 -1.635660e-02 6.444421e-03 2.794572e-02 5.521470e-02 -4.157433e-02 1.638009e-02 7.103094e-02 < Electronic dipole moment: 2 3.105630e-02 -1.266865e-02 8.828586e-03 3.468332e-02 7.893726e-02 -3.220051e-02 2.244003e-02 8.815622e-02 < Electronic dipole moment: 3 6.415144e-02 -7.289854e-03 1.623281e-02 6.657367e-02 1.630567e-01 -1.852897e-02 4.125968e-02 1.692134e-01 < Electronic dipole moment: 4 6.473717e-02 -9.631403e-03 1.453993e-02 6.704531e-02 1.645455e-01 -2.448059e-02 3.695682e-02 1.704122e-01 < < | from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Transition dipole moment: 0 -> 1 -2.371075e-01 -2.253536e-01 -4.334318e-02 3.299740e-01 -6.026672e-01 -5.727920e-01 -1.101674e-01 8.387105e-01 < Transition dipole moment: 0 -> 2 -4.828874e-02 -3.169802e-02 -5.113919e-02 7.714781e-02 -1.227378e-01 -8.056835e-02 -1.299829e-01 1.960902e-01 < Transition dipole moment: 0 -> 3 -2.721627e-01 -2.688909e-01 -7.460589e-01 8.384383e-01 -6.917688e-01 -6.834527e-01 -1.896293e+00 2.131098e+00 < Transition dipole moment: 0 -> 4 3.890871e-01 5.752886e-01 -5.648526e-01 8.952118e-01 9.889609e-01 1.462238e+00 -1.435712e+00 2.275402e+00 < < < ********** DONE: MNDO-CIS ********** < < < Energies: < | kind | [a.u.] | [eV] | < Core kinetic: 4.605663e-05 1.253275e-03 < Core repulsion: 2.207267e+01 6.006326e+02 < Electronic < (inc. core rep.): -1.225095e+01 -3.333681e+02 < Total: -1.225091e+01 -3.333668e+02 < Error: 2.198960e-07 5.983723e-06 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 5.065673e-05 3.777851e-02 -1.777577e-06 2.680639e-05 1.999153e-02 -9.406534e-07 < Atom coordinates: 1 C 2.822818e+00 -2.833772e-02 3.778910e-03 1.493771e+00 -1.499568e-02 1.999713e-03 < Atom coordinates: 2 H -6.616174e-01 1.967683e+00 1.883866e-03 -3.501128e-01 1.041253e+00 9.968990e-04 < Atom coordinates: 3 H -6.957417e-01 -9.836488e-01 -1.738614e+00 -3.681706e-01 -5.205245e-01 -9.200352e-01 < Atom coordinates: 4 H -6.993617e-01 -9.842444e-01 1.703877e+00 -3.700862e-01 -5.208397e-01 9.016529e-01 < Atom coordinates: 5 H 3.499767e+00 9.827355e-01 -1.702224e+00 1.851997e+00 5.200412e-01 -9.007783e-01 < Atom coordinates: 6 H 3.458382e+00 9.903011e-01 1.719802e+00 1.830097e+00 5.240448e-01 9.100803e-01 < Atom coordinates: 7 H 3.515081e+00 -1.965741e+00 -3.677071e-06 1.860101e+00 -1.040225e+00 -1.945822e-06 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.409688e+00 4.008515e-03 9.965586e-04 7.459748e-01 2.121215e-03 5.273561e-04 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04 < < | i-th | atom type | px[a.u.] | py[a.u.] | pz[a.u.] | | px[u] | py[u] | pz[u] | [u] = [(g/Mol)*(angst/fs)] < Atom momenta: 0 C 4.290979e-03 -1.355506e-03 -1.505497e-04 3.575402e-01 -1.129458e-01 -1.254436e-02 < Atom momenta: 1 C -4.621189e-03 6.918096e-04 -4.589771e-05 -3.850545e-01 5.764413e-02 -3.824366e-03 < Atom momenta: 2 H -1.514661e-03 2.052530e-03 -4.162074e-05 -1.262072e-01 1.710243e-01 -3.467994e-03 < Atom momenta: 3 H -9.484782e-04 -3.289458e-04 -4.714881e-04 -7.903070e-02 -2.740898e-02 -3.928613e-02 < Atom momenta: 4 H -1.157999e-03 -5.325342e-04 7.101124e-04 -9.648877e-02 -4.437272e-02 5.916918e-02 < Atom momenta: 5 H 1.299838e-03 5.527917e-04 -1.051251e-03 1.083073e-01 4.606065e-02 -8.759414e-02 < Atom momenta: 6 H 1.302163e-03 6.007450e-04 1.076825e-03 1.085010e-01 5.005629e-02 8.972501e-02 < Atom momenta: 7 H 1.349348e-03 -1.680890e-03 -2.612952e-05 1.124327e-01 -1.400579e-01 -2.177208e-03 < < Time in [fs]: 0.150000 < ========== DONE: MD step 3 < < ========== START: MD step 4 < ********** START: MNDO-SCF ********** < | RMS density | DIIS error | DIIS on/off | damping on/off | < < < < MNDO-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.315515e+00 -3.579728e+01 < Energy of MO: 1 occ -9.011272e-01 -2.452111e+01 < Energy of MO: 2 occ -5.664476e-01 -1.541395e+01 < Energy of MO: 3 occ -5.600549e-01 -1.523999e+01 < Energy of MO: 4 occ -4.863214e-01 -1.323358e+01 < Energy of MO: 5 occ -4.691908e-01 -1.276743e+01 < Energy of MO: 6 occ -4.631158e-01 -1.260212e+01 < Energy of MO: 7 unocc 1.376045e-01 3.744438e+00 < Energy of MO: 8 unocc 1.424707e-01 3.876857e+00 < Energy of MO: 9 unocc 1.581559e-01 4.303677e+00 < Energy of MO: 10 unocc 1.722278e-01 4.686594e+00 < Energy of MO: 11 unocc 1.779755e-01 4.842998e+00 < Energy of MO: 12 unocc 2.128820e-01 5.792860e+00 < Energy of MO: 13 unocc 2.198193e-01 5.981635e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.255206e+01 -3.415617e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.207178e+01 6.006086e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -1.979066e-02 -3.177846e-02 -1.216642e-02 3.936449e-02 -5.030286e-02 -8.077281e-02 -3.092396e-02 1.000546e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 7.841368e-03 -2.055321e-02 1.945326e-03 2.208407e-02 1.993077e-02 -5.224107e-02 4.944528e-03 5.613211e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -2.763203e-02 -1.122525e-02 -1.411175e-02 3.299510e-02 -7.023363e-02 -2.853174e-02 -3.586849e-02 8.386520e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 1.051205e-02 < Mulliken charge(SCF): 0 1 C 4.000000e+00 1.158551e-02 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.400873e-04 < Mulliken charge(SCF): 0 3 H 1.000000e+00 -7.287295e-03 < Mulliken charge(SCF): 0 4 H 1.000000e+00 -5.760019e-03 < Mulliken charge(SCF): 0 5 H 1.000000e+00 -5.526350e-03 < Mulliken charge(SCF): 0 6 H 1.000000e+00 -5.926087e-03 < Mulliken charge(SCF): 0 7 H 1.000000e+00 1.462105e-03 < < | [a.u.] | [Kcal/mol] | < Heats of formation: -2.739430e-02 -1.719018e+01 < < ********** DONE: MNDO-SCF ********** < < < ********** START: MNDO-CIS ********** < ----------- START: Calculation of the CIS matrix ----------- < ----------- DONE: Calculation of the CIS matrix ----------- < < ====== START: Davidson-CIS ===== < Davidson iter=0 < < Davidson iter=1 < < Davidson iter=2 < < Davidson iter=3 < < Davidson iter=4 < < Davidson iter=5 < < Davidson iter=6 < < Davidson iter=7 < < Davidson iter=8 < < Davidson iter=9 < < Davidson iter=10 < < Davidson iter=11 < < Davidson iter=12 < < < < Davidson for MNDO-CIS met convergence criterion(^^b < < < ====== DONE: Davidson-CIS ===== < < < | i-th | e[a.u.] | e[eV] | dominant eigenvector coefficients (occ. -> vir.) | < Excitation energies: 1 3.010710e-01 8.192625e+00 6.654249e-01 (6 -> 7) < Excitation energies: 2 3.325904e-01 9.050319e+00 5.828459e-01 (5 -> 7) < Excitation energies: 3 3.369133e-01 9.167951e+00 -3.889665e-01 (6 -> 10) < Excitation energies: 4 3.393148e-01 9.233299e+00 -5.015957e-01 (6 -> 8) < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total dipole moment: 0 -1.979066e-02 -3.177846e-02 -1.216642e-02 3.936449e-02 -5.030286e-02 -8.077281e-02 -3.092396e-02 1.000546e-01 < Total dipole moment: 1 -5.862153e-03 -2.757104e-02 -7.654681e-03 2.920824e-02 -1.490011e-02 -7.007861e-02 -1.945626e-02 7.423995e-02 < Total dipole moment: 2 3.459690e-03 -2.389844e-02 -5.269467e-03 2.471583e-02 8.793657e-03 -6.074379e-02 -1.339365e-02 6.282139e-02 < Total dipole moment: 3 3.646043e-02 -1.852986e-02 2.108976e-03 4.095322e-02 9.267318e-02 -4.709823e-02 5.360484e-03 1.040927e-01 < Total dipole moment: 4 3.769664e-02 -2.078734e-02 4.991698e-04 4.305113e-02 9.581532e-02 -5.283616e-02 1.268763e-03 1.094251e-01 < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic dipole moment: 0 7.841368e-03 -2.055321e-02 1.945326e-03 2.208407e-02 1.993077e-02 -5.224107e-02 4.944528e-03 5.613211e-02 < Electronic dipole moment: 1 2.176988e-02 -1.634579e-02 6.457066e-03 2.797867e-02 5.533352e-02 -4.154687e-02 1.641223e-02 7.111471e-02 < Electronic dipole moment: 2 3.109172e-02 -1.267319e-02 8.842280e-03 3.472018e-02 7.902729e-02 -3.221205e-02 2.247484e-02 8.824991e-02 < Electronic dipole moment: 3 6.409246e-02 -7.304616e-03 1.622072e-02 6.651550e-02 1.629068e-01 -1.856649e-02 4.122897e-02 1.690656e-01 < Electronic dipole moment: 4 6.532867e-02 -9.562093e-03 1.461092e-02 6.762209e-02 1.660489e-01 -2.430442e-02 3.713725e-02 1.718783e-01 < < | from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Transition dipole moment: 0 -> 1 -2.379397e-01 -2.251065e-01 -4.327978e-02 3.303958e-01 -6.047825e-01 -5.721639e-01 -1.100063e-01 8.397826e-01 < Transition dipole moment: 0 -> 2 -4.792573e-02 -3.164589e-02 -5.018202e-02 7.626646e-02 -1.218151e-01 -8.043585e-02 -1.275500e-01 1.938501e-01 < Transition dipole moment: 0 -> 3 -2.703727e-01 -2.688357e-01 -7.474258e-01 8.390586e-01 -6.872190e-01 -6.833122e-01 -1.899767e+00 2.132675e+00 < Transition dipole moment: 0 -> 4 -3.813573e-01 -5.723361e-01 5.656245e-01 8.904678e-01 -9.693136e-01 -1.454734e+00 1.437674e+00 2.263344e+00 < < < ********** DONE: MNDO-CIS ********** < < < Energies: < | kind | [a.u.] | [eV] | < Core kinetic: 8.173628e-05 2.224175e-03 < Core repulsion: 2.207178e+01 6.006086e+02 < Electronic < (inc. core rep.): -1.225099e+01 -3.333690e+02 < Total: -1.225091e+01 -3.333668e+02 < Error: 2.970267e-07 8.082573e-06 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 9.004197e-05 3.776607e-02 -3.159317e-06 4.764816e-05 1.998495e-02 -1.671838e-06 < Atom coordinates: 1 C 2.822776e+00 -2.833137e-02 3.778489e-03 1.493749e+00 -1.499232e-02 1.999490e-03 < Atom coordinates: 2 H -6.617831e-01 1.967907e+00 1.879313e-03 -3.502005e-01 1.041372e+00 9.944898e-04 < Atom coordinates: 3 H -6.958455e-01 -9.836848e-01 -1.738666e+00 -3.682255e-01 -5.205436e-01 -9.200624e-01 < Atom coordinates: 4 H -6.994883e-01 -9.843026e-01 1.703955e+00 -3.701533e-01 -5.208705e-01 9.016940e-01 < Atom coordinates: 5 H 3.499909e+00 9.827959e-01 -1.702339e+00 1.852072e+00 5.200732e-01 -9.008392e-01 < Atom coordinates: 6 H 3.458525e+00 9.903668e-01 1.719920e+00 1.830172e+00 5.240795e-01 9.101426e-01 < Atom coordinates: 7 H 3.515228e+00 -1.965925e+00 -6.535974e-06 1.860179e+00 -1.040323e+00 -3.458688e-06 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.409688e+00 4.008516e-03 9.965589e-04 7.459748e-01 2.121215e-03 5.273562e-04 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04 < < | i-th | atom type | px[a.u.] | py[a.u.] | pz[a.u.] | | px[u] | py[u] | pz[u] | [u] = [(g/Mol)*(angst/fs)] < Atom momenta: 0 C 5.719487e-03 -1.805679e-03 -2.006295e-04 4.765687e-01 -1.504558e-01 -1.671719e-02 < Atom momenta: 1 C -6.159598e-03 9.218122e-04 -6.108271e-05 -5.132404e-01 7.680879e-02 -5.089637e-03 < Atom momenta: 2 H -2.018144e-03 2.733151e-03 -5.544041e-05 -1.681592e-01 2.277363e-01 -4.619500e-03 < Atom momenta: 3 H -1.264165e-03 -4.378542e-04 -6.275332e-04 -1.053349e-01 -3.648363e-02 -5.228838e-02 < Atom momenta: 4 H -1.543335e-03 -7.090853e-04 9.454674e-04 -1.285964e-01 -5.908360e-02 7.877983e-02 < Atom momenta: 5 H 1.732327e-03 7.360046e-04 -1.399847e-03 1.443439e-01 6.132662e-02 -1.166404e-01 < Atom momenta: 6 H 1.735477e-03 7.998997e-04 1.433894e-03 1.446063e-01 6.665060e-02 1.194773e-01 < Atom momenta: 7 H 1.797952e-03 -2.238250e-03 -3.482825e-05 1.498120e-01 -1.864992e-01 -2.902018e-03 < < Time in [fs]: 0.200000 < ========== DONE: MD step 4 < < ========== START: MD step 5 < ********** START: MNDO-SCF ********** < | RMS density | DIIS error | DIIS on/off | damping on/off | < < < < MNDO-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.315451e+00 -3.579554e+01 < Energy of MO: 1 occ -9.010607e-01 -2.451931e+01 < Energy of MO: 2 occ -5.664119e-01 -1.541297e+01 < Energy of MO: 3 occ -5.600304e-01 -1.523932e+01 < Energy of MO: 4 occ -4.863332e-01 -1.323391e+01 < Energy of MO: 5 occ -4.691632e-01 -1.276668e+01 < Energy of MO: 6 occ -4.630919e-01 -1.260147e+01 < Energy of MO: 7 unocc 1.375745e-01 3.743622e+00 < Energy of MO: 8 unocc 1.424335e-01 3.875845e+00 < Energy of MO: 9 unocc 1.581548e-01 4.303645e+00 < Energy of MO: 10 unocc 1.722089e-01 4.686081e+00 < Energy of MO: 11 unocc 1.779480e-01 4.842250e+00 < Energy of MO: 12 unocc 2.128400e-01 5.791718e+00 < Energy of MO: 13 unocc 2.197862e-01 5.980734e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.255207e+01 -3.415621e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.207065e+01 6.005778e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -1.969624e-02 -3.169504e-02 -1.213186e-02 3.923900e-02 -5.006285e-02 -8.056078e-02 -3.083611e-02 9.973562e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 7.904944e-03 -2.053173e-02 1.961550e-03 2.208818e-02 2.009237e-02 -5.218645e-02 4.985765e-03 5.614256e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -2.760118e-02 -1.116332e-02 -1.409341e-02 3.294038e-02 -7.015522e-02 -2.837433e-02 -3.582187e-02 8.372612e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 1.051231e-02 < Mulliken charge(SCF): 0 1 C 4.000000e+00 1.158386e-02 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.381207e-04 < Mulliken charge(SCF): 0 3 H 1.000000e+00 -7.285425e-03 < Mulliken charge(SCF): 0 4 H 1.000000e+00 -5.758491e-03 < Mulliken charge(SCF): 0 5 H 1.000000e+00 -5.525608e-03 < Mulliken charge(SCF): 0 6 H 1.000000e+00 -5.925408e-03 < Mulliken charge(SCF): 0 7 H 1.000000e+00 1.460648e-03 < < | [a.u.] | [Kcal/mol] | < Heats of formation: -2.740883e-02 -1.719930e+01 < < ********** DONE: MNDO-SCF ********** < < < ********** START: MNDO-CIS ********** < ----------- START: Calculation of the CIS matrix ----------- < ----------- DONE: Calculation of the CIS matrix ----------- < < ====== START: Davidson-CIS ===== < Davidson iter=0 < < Davidson iter=1 < < Davidson iter=2 < < Davidson iter=3 < < Davidson iter=4 < < Davidson iter=5 < < Davidson iter=6 < < Davidson iter=7 < < Davidson iter=8 < < Davidson iter=9 < < Davidson iter=10 < < Davidson iter=11 < < Davidson iter=12 < < < < Davidson for MNDO-CIS met convergence criterion(^^b < < < ====== DONE: Davidson-CIS ===== < < < | i-th | e[a.u.] | e[eV] | dominant eigenvector coefficients (occ. -> vir.) | < Excitation energies: 1 3.010399e-01 8.191777e+00 6.654482e-01 (6 -> 7) < Excitation energies: 2 3.325698e-01 9.049758e+00 5.831586e-01 (5 -> 7) < Excitation energies: 3 3.368910e-01 9.167345e+00 -3.880238e-01 (6 -> 10) < Excitation energies: 4 3.392850e-01 9.232489e+00 -5.038765e-01 (6 -> 8) < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total dipole moment: 0 -1.969624e-02 -3.169504e-02 -1.213186e-02 3.923900e-02 -5.006285e-02 -8.056078e-02 -3.083611e-02 9.973562e-02 < Total dipole moment: 1 -5.771027e-03 -2.749476e-02 -7.619954e-03 2.910893e-02 -1.466849e-02 -6.988471e-02 -1.936800e-02 7.398755e-02 < Total dipole moment: 2 3.537284e-03 -2.384172e-02 -5.233231e-03 2.466428e-02 8.990882e-03 -6.059963e-02 -1.330155e-02 6.269037e-02 < Total dipole moment: 3 3.641469e-02 -1.848641e-02 2.111694e-03 4.089298e-02 9.255692e-02 -4.698777e-02 5.367392e-03 1.039396e-01 < Total dipole moment: 4 3.841688e-02 -2.064270e-02 5.991713e-04 4.361579e-02 9.764600e-02 -5.246851e-02 1.522942e-03 1.108603e-01 < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic dipole moment: 0 7.904944e-03 -2.053173e-02 1.961550e-03 2.208818e-02 2.009237e-02 -5.218645e-02 4.985765e-03 5.614256e-02 < Electronic dipole moment: 1 2.183015e-02 -1.633144e-02 6.473451e-03 2.802101e-02 5.548673e-02 -4.151038e-02 1.645387e-02 7.122232e-02 < Electronic dipole moment: 2 3.113846e-02 -1.267841e-02 8.860175e-03 3.476850e-02 7.914610e-02 -3.222530e-02 2.252032e-02 8.837273e-02 < Electronic dipole moment: 3 6.401587e-02 -7.323088e-03 1.620510e-02 6.643993e-02 1.627121e-01 -1.861344e-02 4.118926e-02 1.688735e-01 < Electronic dipole moment: 4 6.601806e-02 -9.479380e-03 1.469258e-02 6.829433e-02 1.678012e-01 -2.409418e-02 3.734481e-02 1.735869e-01 < < | from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Transition dipole moment: 0 -> 1 -2.390051e-01 -2.247895e-01 -4.319846e-02 3.309378e-01 -6.074905e-01 -5.713580e-01 -1.097996e-01 8.411602e-01 < Transition dipole moment: 0 -> 2 -4.746319e-02 -3.157918e-02 -4.895199e-02 7.514184e-02 -1.206394e-01 -8.026628e-02 -1.244236e-01 1.909915e-01 < Transition dipole moment: 0 -> 3 -2.681048e-01 -2.687740e-01 -7.491669e-01 8.398635e-01 -6.814545e-01 -6.831555e-01 -1.904193e+00 2.134720e+00 < Transition dipole moment: 0 -> 4 -3.719799e-01 -5.688048e-01 5.664620e-01 8.847526e-01 -9.454788e-01 -1.445758e+00 1.439803e+00 2.248817e+00 < < < ********** DONE: MNDO-CIS ********** < < < Energies: < | kind | [a.u.] | [eV] | < Core kinetic: 1.274281e-04 3.467522e-03 < Core repulsion: 2.207065e+01 6.005778e+02 < Electronic < (inc. core rep.): -1.225103e+01 -3.333703e+02 < Total: -1.225091e+01 -3.333668e+02 < Error: 2.892472e-07 7.870879e-06 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 1.406618e-04 3.775010e-02 -4.934796e-06 7.443502e-05 1.997649e-02 -2.611381e-06 < Atom coordinates: 1 C 2.822721e+00 -2.832322e-02 3.777949e-03 1.493720e+00 -1.498800e-02 1.999204e-03 < Atom coordinates: 2 H -6.619959e-01 1.968196e+00 1.873466e-03 -3.503132e-01 1.041524e+00 9.913956e-04 < Atom coordinates: 3 H -6.959788e-01 -9.837309e-01 -1.738732e+00 -3.682961e-01 -5.205680e-01 -9.200974e-01 < Atom coordinates: 4 H -6.996512e-01 -9.843774e-01 1.704054e+00 -3.702394e-01 -5.209101e-01 9.017468e-01 < Atom coordinates: 5 H 3.500092e+00 9.828735e-01 -1.702487e+00 1.852169e+00 5.201143e-01 -9.009173e-01 < Atom coordinates: 6 H 3.458708e+00 9.904512e-01 1.720071e+00 1.830269e+00 5.241242e-01 9.102226e-01 < Atom coordinates: 7 H 3.515418e+00 -1.966161e+00 -1.021037e-05 1.860279e+00 -1.040447e+00 -5.403093e-06 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.409688e+00 4.008517e-03 9.965592e-04 7.459748e-01 2.121216e-03 5.273564e-04 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04 < < | i-th | atom type | px[a.u.] | py[a.u.] | pz[a.u.] | | px[u] | py[u] | pz[u] | [u] = [(g/Mol)*(angst/fs)] < Atom momenta: 0 C 7.146442e-03 -2.254433e-03 -2.506212e-04 5.954679e-01 -1.878476e-01 -2.088268e-02 < Atom momenta: 1 C -7.696312e-03 1.151303e-03 -7.616967e-05 -6.412851e-01 9.593085e-02 -6.346738e-03 < Atom momenta: 2 H -2.520426e-03 3.410735e-03 -6.921385e-05 -2.100112e-01 2.841950e-01 -5.767154e-03 < Atom momenta: 3 H -1.579448e-03 -5.461290e-04 -7.826223e-04 -1.316055e-01 -4.550548e-02 -6.521097e-02 < Atom momenta: 4 H -1.928104e-03 -8.848143e-04 1.179668e-03 -1.606568e-01 -7.372599e-02 9.829433e-02 < Atom momenta: 5 H 2.164143e-03 9.183182e-04 -1.746886e-03 1.803244e-01 7.651766e-02 -1.455570e-01 < Atom momenta: 6 H 2.168158e-03 9.981187e-04 1.789362e-03 1.806590e-01 8.316693e-02 1.490962e-01 < Atom momenta: 7 H 2.245547e-03 -2.793099e-03 -4.351745e-05 1.871073e-01 -2.327313e-01 -3.626035e-03 < < Time in [fs]: 0.250000 < ========== DONE: MD step 5 < ********** DONE: Molecular dynamics ********** > Error in mndo::Mndo::DoSCF: SCF did not met convergence criterion. maxIterationsSCF=50 > > key value pairs: > backtrace: > ../src/molds(+0x2a18f) [0x564db4ecd18f] > ../src/molds(+0x2a302) [0x564db4ecd302] > ../src/molds(+0x1edc5) [0x564db4ec1dc5] > ../src/molds(+0xdbbcd) [0x564db4f7ebcd] > ../src/molds(+0xf305a) [0x564db4f9605a] > ../src/molds(+0xf3640) [0x564db4f96640] > ../src/molds(+0x29292) [0x564db4ecc292] > /lib/x86_64-linux-gnu/libc.so.6(__libc_start_main+0xea) [0x7fcdfee4ed0a] > ../src/molds(+0x2939a) [0x564db4ecc39a] < >>>>> The MolDS finished normally! <<<<< > >>>>> The MolDS finished abnormally.............. <<<<< MPI processes: 2 MKL_NUM_THREADS:4 OMP_NUM_THREADS:2 command: mpirun -np 2 ../src/molds c2h6_mndo_davidsonCIS_singlet_force.in > temp.dat command: diff c2h6_mndo_davidsonCIS_singlet_force.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < < < < MNDO-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.315630e+00 -3.580040e+01 < Energy of MO: 1 occ -9.012459e-01 -2.452434e+01 < Energy of MO: 2 occ -5.665117e-01 -1.541569e+01 < Energy of MO: 3 occ -5.600988e-01 -1.524119e+01 < Energy of MO: 4 occ -4.863008e-01 -1.323303e+01 < Energy of MO: 5 occ -4.692403e-01 -1.276878e+01 < Energy of MO: 6 occ -4.631586e-01 -1.260329e+01 < Energy of MO: 7 unocc 1.376577e-01 3.745888e+00 < Energy of MO: 8 unocc 1.425368e-01 3.878655e+00 < Energy of MO: 9 unocc 1.581580e-01 4.303733e+00 < Energy of MO: 10 unocc 1.722615e-01 4.687511e+00 < Energy of MO: 11 unocc 1.780244e-01 4.844330e+00 < Energy of MO: 12 unocc 2.129567e-01 5.794894e+00 < Energy of MO: 13 unocc 2.198782e-01 5.983239e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.255203e+01 -3.415609e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.207380e+01 6.006635e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -1.995847e-02 -3.192655e-02 -1.222776e-02 3.958742e-02 -5.072938e-02 -8.114922e-02 -3.107987e-02 1.006212e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 7.728444e-03 -2.059097e-02 1.916641e-03 2.207692e-02 1.964375e-02 -5.233704e-02 4.871616e-03 5.611395e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -2.768691e-02 -1.133558e-02 -1.414440e-02 3.309267e-02 -7.037313e-02 -2.881219e-02 -3.595149e-02 8.411319e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 1.051891e-02 < Mulliken charge(SCF): 0 1 C 4.000000e+00 1.158409e-02 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.415141e-04 < Mulliken charge(SCF): 0 3 H 1.000000e+00 -7.292748e-03 < Mulliken charge(SCF): 0 4 H 1.000000e+00 -5.764821e-03 < Mulliken charge(SCF): 0 5 H 1.000000e+00 -5.526590e-03 < Mulliken charge(SCF): 0 6 H 1.000000e+00 -5.926177e-03 < Mulliken charge(SCF): 0 7 H 1.000000e+00 1.465817e-03 < < | [a.u.] | [Kcal/mol] | < Heats of formation: -2.736798e-02 -1.717367e+01 < < ********** DONE: MNDO-SCF ********** < < < ********** START: MNDO-CIS ********** < ----------- START: Calculation of the CIS matrix ----------- < ----------- DONE: Calculation of the CIS matrix ----------- < < ====== START: Davidson-CIS ===== < Davidson iter=0 < < Davidson iter=1 < < Davidson iter=2 < < Davidson iter=3 < < Davidson iter=4 < < Davidson iter=5 < < Davidson iter=6 < < Davidson iter=7 < < Davidson iter=8 < < Davidson iter=9 < < Davidson iter=10 < < Davidson iter=11 < < < < Davidson for MNDO-CIS met convergence criterion(^^b < < < ====== DONE: Davidson-CIS ===== < < < | i-th | e[a.u.] | e[eV] | dominant eigenvector coefficients (occ. -> vir.) | < Excitation energies: 1 3.011267e-01 8.194141e+00 6.653826e-01 (6 -> 7) < Excitation energies: 2 3.326270e-01 9.051315e+00 5.822900e-01 (5 -> 7) < Excitation energies: 3 3.369532e-01 9.169038e+00 -3.906344e-01 (6 -> 10) < Excitation energies: 4 3.393677e-01 9.234738e+00 4.965738e-01 (6 -> 8) < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total dipole moment: 0 -1.995847e-02 -3.192655e-02 -1.222776e-02 3.958742e-02 -5.072938e-02 -8.114922e-02 -3.107987e-02 1.006212e-01 < Total dipole moment: 1 -6.026322e-03 -2.770573e-02 -7.716075e-03 2.938472e-02 -1.531738e-02 -7.042096e-02 -1.961231e-02 7.468853e-02 < Total dipole moment: 2 3.322222e-03 -2.399805e-02 -5.333043e-03 2.480695e-02 8.444247e-03 -6.099696e-02 -1.355525e-02 6.305299e-02 < Total dipole moment: 3 3.653621e-02 -1.860627e-02 2.103779e-03 4.105501e-02 9.286581e-02 -4.729242e-02 5.347273e-03 1.043514e-01 < Total dipole moment: 4 3.620674e-02 -2.106365e-02 2.930635e-04 4.188903e-02 9.202836e-02 -5.353847e-02 7.448932e-04 1.064713e-01 < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic dipole moment: 0 7.728444e-03 -2.059097e-02 1.916641e-03 2.207692e-02 1.964375e-02 -5.233704e-02 4.871616e-03 5.611395e-02 < Electronic dipole moment: 1 2.166059e-02 -1.637015e-02 6.428326e-03 2.790137e-02 5.505574e-02 -4.160878e-02 1.633918e-02 7.091822e-02 < Electronic dipole moment: 2 3.100913e-02 -1.266246e-02 8.811358e-03 3.463444e-02 7.881737e-02 -3.218478e-02 2.239624e-02 8.803198e-02 < Electronic dipole moment: 3 6.422312e-02 -7.270683e-03 1.624818e-02 6.664440e-02 1.632389e-01 -1.848024e-02 4.129876e-02 1.693932e-01 < Electronic dipole moment: 4 6.389365e-02 -9.728068e-03 1.443746e-02 6.622291e-02 1.624015e-01 -2.472629e-02 3.669638e-02 1.683219e-01 < < | from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Transition dipole moment: 0 -> 1 -2.360388e-01 -2.256699e-01 -4.342440e-02 3.294342e-01 -5.999508e-01 -5.735959e-01 -1.103738e-01 8.373384e-01 < Transition dipole moment: 0 -> 2 -4.875580e-02 -3.176505e-02 -5.235532e-02 7.827660e-02 -1.239249e-01 -8.073871e-02 -1.330740e-01 1.989593e-01 < Transition dipole moment: 0 -> 3 -2.744886e-01 -2.689793e-01 -7.443261e-01 8.376844e-01 -6.976805e-01 -6.836774e-01 -1.891889e+00 2.129182e+00 < Transition dipole moment: 0 -> 4 3.996160e-01 5.793969e-01 -5.636634e-01 9.017262e-01 1.015723e+00 1.472680e+00 -1.432690e+00 2.291960e+00 < < < ********** DONE: MNDO-CIS ********** < < < < ========= Initial conditions < Energies: < | kind | [a.u.] | [eV] | < Core kinetic: 0.000000e+00 0.000000e+00 < Core repulsion: 2.207380e+01 6.006635e+02 < Electronic < (inc. core rep.): -1.225091e+01 -3.333668e+02 < Total: -1.225091e+01 -3.333668e+02 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 0.000000e+00 3.779452e-02 0.000000e+00 0.000000e+00 2.000000e-02 0.000000e+00 < Atom coordinates: 1 C 2.822873e+00 -2.834589e-02 3.779452e-03 1.493800e+00 -1.500000e-02 2.000000e-03 < Atom coordinates: 2 H -6.614042e-01 1.967394e+00 1.889726e-03 -3.500000e-01 1.041100e+00 1.000000e-03 < Atom coordinates: 3 H -6.956082e-01 -9.836025e-01 -1.738548e+00 -3.681000e-01 -5.205000e-01 -9.200000e-01 < Atom coordinates: 4 H -6.991987e-01 -9.841694e-01 1.703777e+00 -3.700000e-01 -5.208000e-01 9.016000e-01 < Atom coordinates: 5 H 3.499584e+00 9.826576e-01 -1.702076e+00 1.851900e+00 5.200000e-01 -9.007000e-01 < Atom coordinates: 6 H 3.458199e+00 9.902165e-01 1.719651e+00 1.830000e+00 5.240000e-01 9.100000e-01 < Atom coordinates: 7 H 3.514891e+00 -1.965504e+00 0.000000e+00 1.860000e+00 -1.040100e+00 0.000000e+00 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.409688e+00 4.008514e-03 9.965583e-04 7.459748e-01 2.121214e-03 5.273559e-04 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04 < < | i-th | atom type | px[a.u.] | py[a.u.] | pz[a.u.] | | px[u] | py[u] | pz[u] | [u] = [(g/Mol)*(angst/fs)] < Atom momenta: 0 C 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 < Atom momenta: 1 C 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 < Atom momenta: 2 H 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 < Atom momenta: 3 H 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 < Atom momenta: 4 H 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 < Atom momenta: 5 H 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 < Atom momenta: 6 H 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 < Atom momenta: 7 H 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 < < < ========== START: MD step 1 < ********** START: MNDO-SCF ********** < | RMS density | DIIS error | DIIS on/off | damping on/off | < < < < MNDO-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.315622e+00 -3.580020e+01 < Energy of MO: 1 occ -9.012383e-01 -2.452414e+01 < Energy of MO: 2 occ -5.665074e-01 -1.541557e+01 < Energy of MO: 3 occ -5.600958e-01 -1.524110e+01 < Energy of MO: 4 occ -4.863018e-01 -1.323305e+01 < Energy of MO: 5 occ -4.692370e-01 -1.276869e+01 < Energy of MO: 6 occ -4.631557e-01 -1.260321e+01 < Energy of MO: 7 unocc 1.376545e-01 3.745799e+00 < Energy of MO: 8 unocc 1.425327e-01 3.878544e+00 < Energy of MO: 9 unocc 1.581578e-01 4.303728e+00 < Energy of MO: 10 unocc 1.722592e-01 4.687449e+00 < Energy of MO: 11 unocc 1.780212e-01 4.844243e+00 < Energy of MO: 12 unocc 2.129520e-01 5.794766e+00 < Energy of MO: 13 unocc 2.198746e-01 5.983140e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.255204e+01 -3.415610e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.207368e+01 6.006601e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -1.994820e-02 -3.191752e-02 -1.222404e-02 3.957380e-02 -5.070327e-02 -8.112626e-02 -3.107043e-02 1.005866e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 7.735282e-03 -2.058884e-02 1.918315e-03 2.207748e-02 1.966113e-02 -5.233163e-02 4.875870e-03 5.611536e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -2.768348e-02 -1.132868e-02 -1.414236e-02 3.308656e-02 -7.036440e-02 -2.879464e-02 -3.594630e-02 8.409766e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 1.051354e-02 < Mulliken charge(SCF): 0 1 C 4.000000e+00 1.158692e-02 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.428334e-04 < Mulliken charge(SCF): 0 3 H 1.000000e+00 -7.290961e-03 < Mulliken charge(SCF): 0 4 H 1.000000e+00 -5.763111e-03 < Mulliken charge(SCF): 0 5 H 1.000000e+00 -5.527249e-03 < Mulliken charge(SCF): 0 6 H 1.000000e+00 -5.926880e-03 < Mulliken charge(SCF): 0 7 H 1.000000e+00 1.464900e-03 < < | [a.u.] | [Kcal/mol] | < Heats of formation: -2.736965e-02 -1.717471e+01 < < ********** DONE: MNDO-SCF ********** < < < ********** START: MNDO-CIS ********** < ----------- START: Calculation of the CIS matrix ----------- < ----------- DONE: Calculation of the CIS matrix ----------- < < ====== START: Davidson-CIS ===== < Davidson iter=0 < < Davidson iter=1 < < Davidson iter=2 < < Davidson iter=3 < < Davidson iter=4 < < Davidson iter=5 < < Davidson iter=6 < < Davidson iter=7 < < Davidson iter=8 < < Davidson iter=9 < < Davidson iter=10 < < Davidson iter=11 < < < < Davidson for MNDO-CIS met convergence criterion(^^b < < < ====== DONE: Davidson-CIS ===== < < < | i-th | e[a.u.] | e[eV] | dominant eigenvector coefficients (occ. -> vir.) | < Excitation energies: 1 3.011230e-01 8.194039e+00 6.653853e-01 (6 -> 7) < Excitation energies: 2 3.326245e-01 9.051245e+00 5.823244e-01 (5 -> 7) < Excitation energies: 3 3.369505e-01 9.168962e+00 -3.905373e-01 (6 -> 10) < Excitation energies: 4 3.393641e-01 9.234642e+00 4.969419e-01 (6 -> 8) < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total dipole moment: 0 -1.994820e-02 -3.191752e-02 -1.222404e-02 3.957380e-02 -5.070327e-02 -8.112626e-02 -3.107043e-02 1.005866e-01 < Total dipole moment: 1 -6.014792e-03 -2.769792e-02 -7.712493e-03 2.937405e-02 -1.528808e-02 -7.040110e-02 -1.960321e-02 7.466141e-02 < Total dipole moment: 2 3.332035e-03 -2.399243e-02 -5.329376e-03 2.480204e-02 8.469190e-03 -6.098268e-02 -1.354592e-02 6.304051e-02 < Total dipole moment: 3 3.653300e-02 -1.860206e-02 2.103841e-03 4.105025e-02 9.285765e-02 -4.728173e-02 5.347432e-03 1.043394e-01 < Total dipole moment: 4 3.631268e-02 -2.104572e-02 3.074111e-04 4.197175e-02 9.229765e-02 -5.349290e-02 7.813613e-04 1.066816e-01 < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic dipole moment: 0 7.735282e-03 -2.058884e-02 1.918315e-03 2.207748e-02 1.966113e-02 -5.233163e-02 4.875870e-03 5.611536e-02 < Electronic dipole moment: 1 2.166869e-02 -1.636924e-02 6.429865e-03 2.790748e-02 5.507633e-02 -4.160647e-02 1.634309e-02 7.093375e-02 < Electronic dipole moment: 2 3.101552e-02 -1.266375e-02 8.812982e-03 3.464104e-02 7.883360e-02 -3.218804e-02 2.240037e-02 8.804875e-02 < Electronic dipole moment: 3 6.421649e-02 -7.273380e-03 1.624620e-02 6.663781e-02 1.632221e-01 -1.848709e-02 4.129373e-02 1.693765e-01 < Electronic dipole moment: 4 6.399617e-02 -9.717042e-03 1.444977e-02 6.632289e-02 1.626621e-01 -2.469826e-02 3.672766e-02 1.685760e-01 < < | from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Transition dipole moment: 0 -> 1 -2.361569e-01 -2.256353e-01 -4.341545e-02 3.294939e-01 -6.002510e-01 -5.735078e-01 -1.103511e-01 8.374902e-01 < Transition dipole moment: 0 -> 2 -4.870398e-02 -3.175744e-02 -5.222300e-02 7.815276e-02 -1.237932e-01 -8.071939e-02 -1.327377e-01 1.986446e-01 < Transition dipole moment: 0 -> 3 -2.742267e-01 -2.689651e-01 -7.445057e-01 8.377537e-01 -6.970149e-01 -6.836411e-01 -1.892345e+00 2.129358e+00 < Transition dipole moment: 0 -> 4 3.983858e-01 5.788941e-01 -5.638185e-01 9.009556e-01 1.012596e+00 1.471402e+00 -1.433084e+00 2.290001e+00 < < < ********** DONE: MNDO-CIS ********** < < < Energies: < | kind | [a.u.] | [eV] | < Core kinetic: 5.127599e-06 1.395302e-04 < Core repulsion: 2.207368e+01 6.006601e+02 < Electronic < (inc. core rep.): -1.225091e+01 -3.333670e+02 < Total: -1.225091e+01 -3.333668e+02 < Error: 2.668212e-07 7.260631e-06 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 5.629593e-06 3.779274e-02 -1.975684e-07 2.979052e-06 1.999906e-02 -1.045487e-07 < Atom coordinates: 1 C 2.822867e+00 -2.834498e-02 3.779392e-03 1.493797e+00 -1.499952e-02 1.999968e-03 < Atom coordinates: 2 H -6.614279e-01 1.967426e+00 1.889075e-03 -3.500125e-01 1.041117e+00 9.996553e-04 < Atom coordinates: 3 H -6.956230e-01 -9.836076e-01 -1.738555e+00 -3.681079e-01 -5.205027e-01 -9.200039e-01 < Atom coordinates: 4 H -6.992168e-01 -9.841777e-01 1.703788e+00 -3.700096e-01 -5.208044e-01 9.016059e-01 < Atom coordinates: 5 H 3.499604e+00 9.826663e-01 -1.702093e+00 1.851911e+00 5.200046e-01 -9.007087e-01 < Atom coordinates: 6 H 3.458219e+00 9.902259e-01 1.719668e+00 1.830011e+00 5.240050e-01 9.100089e-01 < Atom coordinates: 7 H 3.514912e+00 -1.965531e+00 -4.086375e-07 1.860011e+00 -1.040114e+00 -2.162416e-07 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.409688e+00 4.008514e-03 9.965583e-04 7.459748e-01 2.121214e-03 5.273559e-04 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04 < < | i-th | atom type | px[a.u.] | py[a.u.] | pz[a.u.] | | px[u] | py[u] | pz[u] | [u] = [(g/Mol)*(angst/fs)] < Atom momenta: 0 C 1.430853e-03 -4.523128e-04 -5.021308e-05 1.192239e-01 -3.768837e-02 -4.183939e-03 < Atom momenta: 1 C -1.540970e-03 2.307761e-04 -1.533163e-05 -1.283993e-01 1.922912e-02 -1.277488e-03 < Atom momenta: 2 H -5.052900e-04 6.851943e-04 -1.388897e-05 -4.210263e-02 5.709292e-02 -1.157280e-03 < Atom momenta: 3 H -3.162953e-04 -1.098603e-04 -1.574826e-04 -2.635489e-02 -9.153965e-03 -1.312203e-02 < Atom momenta: 4 H -3.861905e-04 -1.777861e-04 2.370903e-04 -3.217882e-02 -1.481379e-02 1.975524e-02 < Atom momenta: 5 H 4.335057e-04 1.845645e-04 -3.509380e-04 3.612129e-02 1.537859e-02 -2.924145e-02 < Atom momenta: 6 H 4.342666e-04 2.005610e-04 3.594771e-04 3.618470e-02 1.671148e-02 2.995295e-02 < Atom momenta: 7 H 4.501207e-04 -5.611367e-04 -8.713011e-06 3.750572e-02 -4.675598e-02 -7.260002e-04 < < Time in [fs]: 0.050000 < ========== DONE: MD step 1 < < ========== START: MD step 2 < ********** START: MNDO-SCF ********** < | RMS density | DIIS error | DIIS on/off | damping on/off | < < < < MNDO-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.315601e+00 -3.579961e+01 < Energy of MO: 1 occ -9.012159e-01 -2.452353e+01 < Energy of MO: 2 occ -5.664954e-01 -1.541525e+01 < Energy of MO: 3 occ -5.600875e-01 -1.524088e+01 < Energy of MO: 4 occ -4.863056e-01 -1.323316e+01 < Energy of MO: 5 occ -4.692277e-01 -1.276844e+01 < Energy of MO: 6 occ -4.631476e-01 -1.260299e+01 < Energy of MO: 7 unocc 1.376445e-01 3.745528e+00 < Energy of MO: 8 unocc 1.425204e-01 3.878209e+00 < Energy of MO: 9 unocc 1.581575e-01 4.303719e+00 < Energy of MO: 10 unocc 1.722530e-01 4.687280e+00 < Energy of MO: 11 unocc 1.780121e-01 4.843996e+00 < Energy of MO: 12 unocc 2.129381e-01 5.794387e+00 < Energy of MO: 13 unocc 2.198636e-01 5.982841e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.255204e+01 -3.415611e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.207330e+01 6.006498e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -1.991668e-02 -3.188973e-02 -1.221253e-02 3.953195e-02 -5.062317e-02 -8.105562e-02 -3.104116e-02 1.004802e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 7.756505e-03 -2.058176e-02 1.923702e-03 2.207879e-02 1.971507e-02 -5.231362e-02 4.889564e-03 5.611869e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -2.767319e-02 -1.130797e-02 -1.413623e-02 3.306824e-02 -7.033824e-02 -2.874200e-02 -3.593072e-02 8.405110e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 1.051168e-02 < Mulliken charge(SCF): 0 1 C 4.000000e+00 1.158717e-02 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.427759e-04 < Mulliken charge(SCF): 0 3 H 1.000000e+00 -7.289792e-03 < Mulliken charge(SCF): 0 4 H 1.000000e+00 -5.762053e-03 < Mulliken charge(SCF): 0 5 H 1.000000e+00 -5.527185e-03 < Mulliken charge(SCF): 0 6 H 1.000000e+00 -5.926840e-03 < Mulliken charge(SCF): 0 7 H 1.000000e+00 1.464245e-03 < < | [a.u.] | [Kcal/mol] | < Heats of formation: -2.737462e-02 -1.717783e+01 < < ********** DONE: MNDO-SCF ********** < < < ********** START: MNDO-CIS ********** < ----------- START: Calculation of the CIS matrix ----------- < ----------- DONE: Calculation of the CIS matrix ----------- < < ====== START: Davidson-CIS ===== < Davidson iter=0 < < Davidson iter=1 < < Davidson iter=2 < < Davidson iter=3 < < Davidson iter=4 < < Davidson iter=5 < < Davidson iter=6 < < Davidson iter=7 < < Davidson iter=8 < < Davidson iter=9 < < Davidson iter=10 < < Davidson iter=11 < < < < Davidson for MNDO-CIS met convergence criterion(^^b < < < ====== DONE: Davidson-CIS ===== < < < | i-th | e[a.u.] | e[eV] | dominant eigenvector coefficients (occ. -> vir.) | < Excitation energies: 1 3.011126e-01 8.193756e+00 6.653932e-01 (6 -> 7) < Excitation energies: 2 3.326177e-01 9.051061e+00 5.824287e-01 (5 -> 7) < Excitation energies: 3 3.369430e-01 9.168760e+00 -3.902240e-01 (6 -> 10) < Excitation energies: 4 3.393543e-01 9.234374e+00 4.979675e-01 (6 -> 8) < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total dipole moment: 0 -1.991668e-02 -3.188973e-02 -1.221253e-02 3.953195e-02 -5.062317e-02 -8.105562e-02 -3.104116e-02 1.004802e-01 < Total dipole moment: 1 -5.983910e-03 -2.767271e-02 -7.700991e-03 2.934095e-02 -1.520958e-02 -7.033702e-02 -1.957397e-02 7.457726e-02 < Total dipole moment: 2 3.357666e-03 -2.397382e-02 -5.317511e-03 2.478496e-02 8.534337e-03 -6.093540e-02 -1.351577e-02 6.299709e-02 < Total dipole moment: 3 3.651922e-02 -1.858779e-02 2.104874e-03 4.103157e-02 9.282261e-02 -4.724546e-02 5.350057e-03 1.042919e-01 < Total dipole moment: 4 3.660959e-02 -2.099231e-02 3.484532e-04 4.220261e-02 9.305232e-02 -5.335714e-02 8.856798e-04 1.072684e-01 < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic dipole moment: 0 7.756505e-03 -2.058176e-02 1.923702e-03 2.207879e-02 1.971507e-02 -5.231362e-02 4.889564e-03 5.611869e-02 < Electronic dipole moment: 1 2.168928e-02 -1.636474e-02 6.435241e-03 2.792206e-02 5.512866e-02 -4.159502e-02 1.635675e-02 7.097082e-02 < Electronic dipole moment: 2 3.103085e-02 -1.266585e-02 8.818721e-03 3.465700e-02 7.887258e-02 -3.219339e-02 2.241496e-02 8.808932e-02 < Electronic dipole moment: 3 6.419240e-02 -7.279818e-03 1.624111e-02 6.661407e-02 1.631609e-01 -1.850345e-02 4.128078e-02 1.693161e-01 < Electronic dipole moment: 4 6.428278e-02 -9.684337e-03 1.448468e-02 6.660231e-02 1.633906e-01 -2.461513e-02 3.681640e-02 1.692862e-01 < < | from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Transition dipole moment: 0 -> 1 -2.365142e-01 -2.255295e-01 -4.338830e-02 3.296742e-01 -6.011592e-01 -5.732389e-01 -1.102821e-01 8.379483e-01 < Transition dipole moment: 0 -> 2 -4.854767e-02 -3.173502e-02 -5.181655e-02 7.777495e-02 -1.233959e-01 -8.066240e-02 -1.317046e-01 1.976842e-01 < Transition dipole moment: 0 -> 3 -2.734493e-01 -2.689363e-01 -7.450899e-01 8.380097e-01 -6.950390e-01 -6.835680e-01 -1.893830e+00 2.130009e+00 < Transition dipole moment: 0 -> 4 3.948344e-01 5.775133e-01 -5.642286e-01 8.987601e-01 1.003569e+00 1.467893e+00 -1.434126e+00 2.284421e+00 < < < ********** DONE: MNDO-CIS ********** < < < Energies: < | kind | [a.u.] | [eV] | < Core kinetic: 2.049507e-05 5.577037e-04 < Core repulsion: 2.207330e+01 6.006498e+02 < Electronic < (inc. core rep.): -1.225093e+01 -3.333674e+02 < Total: -1.225091e+01 -3.333668e+02 < Error: 2.675371e-07 7.280113e-06 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 2.251670e-05 3.778741e-02 -7.901813e-07 1.191533e-05 1.999623e-02 -4.181459e-07 < Atom coordinates: 1 C 2.822849e+00 -2.834226e-02 3.779211e-03 1.493787e+00 -1.499808e-02 1.999872e-03 < Atom coordinates: 2 H -6.614989e-01 1.967522e+00 1.887121e-03 -3.500502e-01 1.041168e+00 9.986213e-04 < Atom coordinates: 3 H -6.956675e-01 -9.836231e-01 -1.738578e+00 -3.681314e-01 -5.205109e-01 -9.200156e-01 < Atom coordinates: 4 H -6.992711e-01 -9.842027e-01 1.703822e+00 -3.700383e-01 -5.208176e-01 9.016235e-01 < Atom coordinates: 5 H 3.499665e+00 9.826922e-01 -1.702142e+00 1.851943e+00 5.200183e-01 -9.007348e-01 < Atom coordinates: 6 H 3.458280e+00 9.902541e-01 1.719718e+00 1.830043e+00 5.240199e-01 9.100357e-01 < Atom coordinates: 7 H 3.514975e+00 -1.965609e+00 -1.634440e-06 1.860045e+00 -1.040156e+00 -8.649082e-07 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.409688e+00 4.008515e-03 9.965584e-04 7.459748e-01 2.121215e-03 5.273560e-04 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04 < < | i-th | atom type | px[a.u.] | py[a.u.] | pz[a.u.] | | px[u] | py[u] | pz[u] | [u] = [(g/Mol)*(angst/fs)] < Atom momenta: 0 C 2.861307e-03 -9.042668e-04 -1.004037e-04 2.384147e-01 -7.534684e-02 -8.366006e-03 < Atom momenta: 1 C -3.081506e-03 4.614219e-04 -3.063909e-05 -2.567625e-01 3.844738e-02 -2.552962e-03 < Atom momenta: 2 H -1.010277e-03 1.369625e-03 -2.776640e-05 -8.418002e-02 1.141222e-01 -2.313599e-03 < Atom momenta: 3 H -6.324882e-04 -2.195617e-04 -3.147250e-04 -5.270125e-02 -1.829469e-02 -2.622405e-02 < Atom momenta: 4 H -7.722373e-04 -3.553660e-04 4.738907e-04 -6.434566e-02 -2.961041e-02 3.948632e-02 < Atom momenta: 5 H 8.668411e-04 3.689035e-04 -7.014853e-04 7.222839e-02 3.073840e-02 -5.845034e-02 < Atom momenta: 6 H 8.683735e-04 4.008875e-04 7.185525e-04 7.235608e-02 3.340342e-02 5.987244e-02 < Atom momenta: 7 H 8.999874e-04 -1.121643e-03 -1.742364e-05 7.499027e-02 -9.345943e-02 -1.451802e-03 < < Time in [fs]: 0.100000 < ========== DONE: MD step 2 < < ========== START: MD step 3 < ********** START: MNDO-SCF ********** < | RMS density | DIIS error | DIIS on/off | damping on/off | < < < < MNDO-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.315565e+00 -3.579863e+01 < Energy of MO: 1 occ -9.011789e-01 -2.452252e+01 < Energy of MO: 2 occ -5.664754e-01 -1.541470e+01 < Energy of MO: 3 occ -5.600738e-01 -1.524051e+01 < Energy of MO: 4 occ -4.863121e-01 -1.323333e+01 < Energy of MO: 5 occ -4.692123e-01 -1.276802e+01 < Energy of MO: 6 occ -4.631343e-01 -1.260263e+01 < Energy of MO: 7 unocc 1.376280e-01 3.745078e+00 < Energy of MO: 8 unocc 1.424998e-01 3.877649e+00 < Energy of MO: 9 unocc 1.581569e-01 4.303702e+00 < Energy of MO: 10 unocc 1.722425e-01 4.686995e+00 < Energy of MO: 11 unocc 1.779969e-01 4.843581e+00 < Energy of MO: 12 unocc 2.129148e-01 5.793753e+00 < Energy of MO: 13 unocc 2.198452e-01 5.982341e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.255205e+01 -3.415614e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.207267e+01 6.006326e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -1.986408e-02 -3.184317e-02 -1.219326e-02 3.946194e-02 -5.048947e-02 -8.093729e-02 -3.099217e-02 1.003023e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 7.791955e-03 -2.056969e-02 1.932768e-03 2.208081e-02 1.980518e-02 -5.228295e-02 4.912608e-03 5.612384e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -2.765604e-02 -1.127348e-02 -1.412603e-02 3.303774e-02 -7.029465e-02 -2.865434e-02 -3.590478e-02 8.397358e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 1.051092e-02 < Mulliken charge(SCF): 0 1 C 4.000000e+00 1.158563e-02 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.420684e-04 < Mulliken charge(SCF): 0 3 H 1.000000e+00 -7.288534e-03 < Mulliken charge(SCF): 0 4 H 1.000000e+00 -5.760960e-03 < Mulliken charge(SCF): 0 5 H 1.000000e+00 -5.526577e-03 < Mulliken charge(SCF): 0 6 H 1.000000e+00 -5.926263e-03 < Mulliken charge(SCF): 0 7 H 1.000000e+00 1.463714e-03 < < | [a.u.] | [Kcal/mol] | < Heats of formation: -2.738286e-02 -1.718300e+01 < < ********** DONE: MNDO-SCF ********** < < < ********** START: MNDO-CIS ********** < ----------- START: Calculation of the CIS matrix ----------- < ----------- DONE: Calculation of the CIS matrix ----------- < < ====== START: Davidson-CIS ===== < Davidson iter=0 < < Davidson iter=1 < < Davidson iter=2 < < Davidson iter=3 < < Davidson iter=4 < < Davidson iter=5 < < Davidson iter=6 < < Davidson iter=7 < < Davidson iter=8 < < Davidson iter=9 < < Davidson iter=10 < < Davidson iter=11 < < Davidson iter=12 < < < < Davidson for MNDO-CIS met convergence criterion(^^b < < < ====== DONE: Davidson-CIS ===== < < < | i-th | e[a.u.] | e[eV] | dominant eigenvector coefficients (occ. -> vir.) | < Excitation energies: 1 3.010953e-01 8.193286e+00 6.654064e-01 (6 -> 7) < Excitation energies: 2 3.326064e-01 9.050753e+00 5.826017e-01 (5 -> 7) < Excitation energies: 3 3.369307e-01 9.168424e+00 -3.897017e-01 (6 -> 10) < Excitation energies: 4 3.393379e-01 9.233928e+00 4.995664e-01 (6 -> 8) < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total dipole moment: 0 -1.986408e-02 -3.184317e-02 -1.219326e-02 3.946194e-02 -5.048947e-02 -8.093729e-02 -3.099217e-02 1.003023e-01 < Total dipole moment: 1 -5.932907e-03 -2.763008e-02 -7.681604e-03 2.928528e-02 -1.507995e-02 -7.022867e-02 -1.952469e-02 7.443578e-02 < Total dipole moment: 2 3.400264e-03 -2.394214e-02 -5.297439e-03 2.475582e-02 8.642612e-03 -6.085486e-02 -1.346475e-02 6.292303e-02 < Total dipole moment: 3 3.649540e-02 -1.856334e-02 2.106780e-03 4.099940e-02 9.276208e-02 -4.718331e-02 5.354902e-03 1.042101e-01 < Total dipole moment: 4 3.708113e-02 -2.090489e-02 4.139018e-04 4.256989e-02 9.425085e-02 -5.313493e-02 1.052034e-03 1.082019e-01 < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic dipole moment: 0 7.791955e-03 -2.056969e-02 1.932768e-03 2.208081e-02 1.980518e-02 -5.228295e-02 4.912608e-03 5.612384e-02 < Electronic dipole moment: 1 2.172313e-02 -1.635660e-02 6.444421e-03 2.794572e-02 5.521470e-02 -4.157433e-02 1.638009e-02 7.103094e-02 < Electronic dipole moment: 2 3.105630e-02 -1.266865e-02 8.828586e-03 3.468332e-02 7.893726e-02 -3.220051e-02 2.244003e-02 8.815622e-02 < Electronic dipole moment: 3 6.415144e-02 -7.289854e-03 1.623281e-02 6.657367e-02 1.630567e-01 -1.852897e-02 4.125968e-02 1.692134e-01 < Electronic dipole moment: 4 6.473717e-02 -9.631403e-03 1.453993e-02 6.704531e-02 1.645455e-01 -2.448059e-02 3.695682e-02 1.704122e-01 < < | from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Transition dipole moment: 0 -> 1 -2.371075e-01 -2.253536e-01 -4.334318e-02 3.299740e-01 -6.026672e-01 -5.727920e-01 -1.101674e-01 8.387105e-01 < Transition dipole moment: 0 -> 2 -4.828874e-02 -3.169802e-02 -5.113919e-02 7.714781e-02 -1.227378e-01 -8.056835e-02 -1.299829e-01 1.960902e-01 < Transition dipole moment: 0 -> 3 -2.721627e-01 -2.688909e-01 -7.460589e-01 8.384383e-01 -6.917688e-01 -6.834527e-01 -1.896293e+00 2.131098e+00 < Transition dipole moment: 0 -> 4 3.890871e-01 5.752886e-01 -5.648526e-01 8.952118e-01 9.889609e-01 1.462238e+00 -1.435712e+00 2.275402e+00 < < < ********** DONE: MNDO-CIS ********** < < < Energies: < | kind | [a.u.] | [eV] | < Core kinetic: 4.605663e-05 1.253275e-03 < Core repulsion: 2.207267e+01 6.006326e+02 < Electronic < (inc. core rep.): -1.225095e+01 -3.333681e+02 < Total: -1.225091e+01 -3.333668e+02 < Error: 2.198960e-07 5.983723e-06 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 5.065673e-05 3.777851e-02 -1.777577e-06 2.680639e-05 1.999153e-02 -9.406534e-07 < Atom coordinates: 1 C 2.822818e+00 -2.833772e-02 3.778910e-03 1.493771e+00 -1.499568e-02 1.999713e-03 < Atom coordinates: 2 H -6.616174e-01 1.967683e+00 1.883866e-03 -3.501128e-01 1.041253e+00 9.968990e-04 < Atom coordinates: 3 H -6.957417e-01 -9.836488e-01 -1.738614e+00 -3.681706e-01 -5.205245e-01 -9.200352e-01 < Atom coordinates: 4 H -6.993617e-01 -9.842444e-01 1.703877e+00 -3.700862e-01 -5.208397e-01 9.016529e-01 < Atom coordinates: 5 H 3.499767e+00 9.827355e-01 -1.702224e+00 1.851997e+00 5.200412e-01 -9.007783e-01 < Atom coordinates: 6 H 3.458382e+00 9.903011e-01 1.719802e+00 1.830097e+00 5.240448e-01 9.100803e-01 < Atom coordinates: 7 H 3.515081e+00 -1.965741e+00 -3.677071e-06 1.860101e+00 -1.040225e+00 -1.945822e-06 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.409688e+00 4.008515e-03 9.965586e-04 7.459748e-01 2.121215e-03 5.273561e-04 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04 < < | i-th | atom type | px[a.u.] | py[a.u.] | pz[a.u.] | | px[u] | py[u] | pz[u] | [u] = [(g/Mol)*(angst/fs)] < Atom momenta: 0 C 4.290979e-03 -1.355506e-03 -1.505497e-04 3.575402e-01 -1.129458e-01 -1.254436e-02 < Atom momenta: 1 C -4.621189e-03 6.918096e-04 -4.589771e-05 -3.850545e-01 5.764413e-02 -3.824366e-03 < Atom momenta: 2 H -1.514661e-03 2.052530e-03 -4.162074e-05 -1.262072e-01 1.710243e-01 -3.467994e-03 < Atom momenta: 3 H -9.484782e-04 -3.289458e-04 -4.714881e-04 -7.903070e-02 -2.740898e-02 -3.928613e-02 < Atom momenta: 4 H -1.157999e-03 -5.325342e-04 7.101124e-04 -9.648877e-02 -4.437272e-02 5.916918e-02 < Atom momenta: 5 H 1.299838e-03 5.527917e-04 -1.051251e-03 1.083073e-01 4.606065e-02 -8.759414e-02 < Atom momenta: 6 H 1.302163e-03 6.007450e-04 1.076825e-03 1.085010e-01 5.005629e-02 8.972501e-02 < Atom momenta: 7 H 1.349348e-03 -1.680890e-03 -2.612952e-05 1.124327e-01 -1.400579e-01 -2.177208e-03 < < Time in [fs]: 0.150000 < ========== DONE: MD step 3 < < ========== START: MD step 4 < ********** START: MNDO-SCF ********** < | RMS density | DIIS error | DIIS on/off | damping on/off | < < < < MNDO-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.315515e+00 -3.579728e+01 < Energy of MO: 1 occ -9.011272e-01 -2.452111e+01 < Energy of MO: 2 occ -5.664476e-01 -1.541395e+01 < Energy of MO: 3 occ -5.600549e-01 -1.523999e+01 < Energy of MO: 4 occ -4.863214e-01 -1.323358e+01 < Energy of MO: 5 occ -4.691908e-01 -1.276743e+01 < Energy of MO: 6 occ -4.631158e-01 -1.260212e+01 < Energy of MO: 7 unocc 1.376045e-01 3.744438e+00 < Energy of MO: 8 unocc 1.424707e-01 3.876857e+00 < Energy of MO: 9 unocc 1.581559e-01 4.303677e+00 < Energy of MO: 10 unocc 1.722278e-01 4.686594e+00 < Energy of MO: 11 unocc 1.779755e-01 4.842998e+00 < Energy of MO: 12 unocc 2.128820e-01 5.792860e+00 < Energy of MO: 13 unocc 2.198193e-01 5.981635e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.255206e+01 -3.415617e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.207178e+01 6.006086e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -1.979066e-02 -3.177846e-02 -1.216642e-02 3.936449e-02 -5.030286e-02 -8.077281e-02 -3.092396e-02 1.000546e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 7.841368e-03 -2.055321e-02 1.945326e-03 2.208407e-02 1.993077e-02 -5.224107e-02 4.944528e-03 5.613211e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -2.763203e-02 -1.122525e-02 -1.411175e-02 3.299510e-02 -7.023363e-02 -2.853174e-02 -3.586849e-02 8.386520e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 1.051205e-02 < Mulliken charge(SCF): 0 1 C 4.000000e+00 1.158551e-02 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.400873e-04 < Mulliken charge(SCF): 0 3 H 1.000000e+00 -7.287295e-03 < Mulliken charge(SCF): 0 4 H 1.000000e+00 -5.760019e-03 < Mulliken charge(SCF): 0 5 H 1.000000e+00 -5.526350e-03 < Mulliken charge(SCF): 0 6 H 1.000000e+00 -5.926087e-03 < Mulliken charge(SCF): 0 7 H 1.000000e+00 1.462105e-03 < < | [a.u.] | [Kcal/mol] | < Heats of formation: -2.739430e-02 -1.719018e+01 < < ********** DONE: MNDO-SCF ********** < < < ********** START: MNDO-CIS ********** < ----------- START: Calculation of the CIS matrix ----------- < ----------- DONE: Calculation of the CIS matrix ----------- < < ====== START: Davidson-CIS ===== < Davidson iter=0 < < Davidson iter=1 < < Davidson iter=2 < < Davidson iter=3 < < Davidson iter=4 < < Davidson iter=5 < < Davidson iter=6 < < Davidson iter=7 < < Davidson iter=8 < < Davidson iter=9 < < Davidson iter=10 < < Davidson iter=11 < < Davidson iter=12 < < < < Davidson for MNDO-CIS met convergence criterion(^^b < < < ====== DONE: Davidson-CIS ===== < < < | i-th | e[a.u.] | e[eV] | dominant eigenvector coefficients (occ. -> vir.) | < Excitation energies: 1 3.010710e-01 8.192625e+00 6.654249e-01 (6 -> 7) < Excitation energies: 2 3.325904e-01 9.050319e+00 5.828459e-01 (5 -> 7) < Excitation energies: 3 3.369133e-01 9.167951e+00 -3.889665e-01 (6 -> 10) < Excitation energies: 4 3.393148e-01 9.233299e+00 -5.015957e-01 (6 -> 8) < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total dipole moment: 0 -1.979066e-02 -3.177846e-02 -1.216642e-02 3.936449e-02 -5.030286e-02 -8.077281e-02 -3.092396e-02 1.000546e-01 < Total dipole moment: 1 -5.862153e-03 -2.757104e-02 -7.654681e-03 2.920824e-02 -1.490011e-02 -7.007861e-02 -1.945626e-02 7.423995e-02 < Total dipole moment: 2 3.459690e-03 -2.389844e-02 -5.269467e-03 2.471583e-02 8.793657e-03 -6.074379e-02 -1.339365e-02 6.282139e-02 < Total dipole moment: 3 3.646043e-02 -1.852986e-02 2.108976e-03 4.095322e-02 9.267318e-02 -4.709823e-02 5.360484e-03 1.040927e-01 < Total dipole moment: 4 3.769664e-02 -2.078734e-02 4.991698e-04 4.305113e-02 9.581532e-02 -5.283616e-02 1.268763e-03 1.094251e-01 < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic dipole moment: 0 7.841368e-03 -2.055321e-02 1.945326e-03 2.208407e-02 1.993077e-02 -5.224107e-02 4.944528e-03 5.613211e-02 < Electronic dipole moment: 1 2.176988e-02 -1.634579e-02 6.457066e-03 2.797867e-02 5.533352e-02 -4.154687e-02 1.641223e-02 7.111471e-02 < Electronic dipole moment: 2 3.109172e-02 -1.267319e-02 8.842280e-03 3.472018e-02 7.902729e-02 -3.221205e-02 2.247484e-02 8.824991e-02 < Electronic dipole moment: 3 6.409246e-02 -7.304616e-03 1.622072e-02 6.651550e-02 1.629068e-01 -1.856649e-02 4.122897e-02 1.690656e-01 < Electronic dipole moment: 4 6.532867e-02 -9.562093e-03 1.461092e-02 6.762209e-02 1.660489e-01 -2.430442e-02 3.713725e-02 1.718783e-01 < < | from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Transition dipole moment: 0 -> 1 -2.379397e-01 -2.251065e-01 -4.327978e-02 3.303958e-01 -6.047825e-01 -5.721639e-01 -1.100063e-01 8.397826e-01 < Transition dipole moment: 0 -> 2 -4.792573e-02 -3.164589e-02 -5.018202e-02 7.626646e-02 -1.218151e-01 -8.043585e-02 -1.275500e-01 1.938501e-01 < Transition dipole moment: 0 -> 3 -2.703727e-01 -2.688357e-01 -7.474258e-01 8.390586e-01 -6.872190e-01 -6.833122e-01 -1.899767e+00 2.132675e+00 < Transition dipole moment: 0 -> 4 -3.813573e-01 -5.723361e-01 5.656245e-01 8.904678e-01 -9.693136e-01 -1.454734e+00 1.437674e+00 2.263344e+00 < < < ********** DONE: MNDO-CIS ********** < < < Energies: < | kind | [a.u.] | [eV] | < Core kinetic: 8.173628e-05 2.224175e-03 < Core repulsion: 2.207178e+01 6.006086e+02 < Electronic < (inc. core rep.): -1.225099e+01 -3.333690e+02 < Total: -1.225091e+01 -3.333668e+02 < Error: 2.970267e-07 8.082573e-06 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 9.004197e-05 3.776607e-02 -3.159317e-06 4.764816e-05 1.998495e-02 -1.671838e-06 < Atom coordinates: 1 C 2.822776e+00 -2.833137e-02 3.778489e-03 1.493749e+00 -1.499232e-02 1.999490e-03 < Atom coordinates: 2 H -6.617831e-01 1.967907e+00 1.879313e-03 -3.502005e-01 1.041372e+00 9.944898e-04 < Atom coordinates: 3 H -6.958455e-01 -9.836848e-01 -1.738666e+00 -3.682255e-01 -5.205436e-01 -9.200624e-01 < Atom coordinates: 4 H -6.994883e-01 -9.843026e-01 1.703955e+00 -3.701533e-01 -5.208705e-01 9.016940e-01 < Atom coordinates: 5 H 3.499909e+00 9.827959e-01 -1.702339e+00 1.852072e+00 5.200732e-01 -9.008392e-01 < Atom coordinates: 6 H 3.458525e+00 9.903668e-01 1.719920e+00 1.830172e+00 5.240795e-01 9.101426e-01 < Atom coordinates: 7 H 3.515228e+00 -1.965925e+00 -6.535974e-06 1.860179e+00 -1.040323e+00 -3.458688e-06 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.409688e+00 4.008516e-03 9.965589e-04 7.459748e-01 2.121215e-03 5.273562e-04 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04 < < | i-th | atom type | px[a.u.] | py[a.u.] | pz[a.u.] | | px[u] | py[u] | pz[u] | [u] = [(g/Mol)*(angst/fs)] < Atom momenta: 0 C 5.719487e-03 -1.805679e-03 -2.006295e-04 4.765687e-01 -1.504558e-01 -1.671719e-02 < Atom momenta: 1 C -6.159598e-03 9.218122e-04 -6.108271e-05 -5.132404e-01 7.680879e-02 -5.089637e-03 < Atom momenta: 2 H -2.018144e-03 2.733151e-03 -5.544041e-05 -1.681592e-01 2.277363e-01 -4.619500e-03 < Atom momenta: 3 H -1.264165e-03 -4.378542e-04 -6.275332e-04 -1.053349e-01 -3.648363e-02 -5.228838e-02 < Atom momenta: 4 H -1.543335e-03 -7.090853e-04 9.454674e-04 -1.285964e-01 -5.908360e-02 7.877983e-02 < Atom momenta: 5 H 1.732327e-03 7.360046e-04 -1.399847e-03 1.443439e-01 6.132662e-02 -1.166404e-01 < Atom momenta: 6 H 1.735477e-03 7.998997e-04 1.433894e-03 1.446063e-01 6.665060e-02 1.194773e-01 < Atom momenta: 7 H 1.797952e-03 -2.238250e-03 -3.482825e-05 1.498120e-01 -1.864992e-01 -2.902018e-03 < < Time in [fs]: 0.200000 < ========== DONE: MD step 4 < < ========== START: MD step 5 < ********** START: MNDO-SCF ********** < | RMS density | DIIS error | DIIS on/off | damping on/off | < < < < MNDO-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.315451e+00 -3.579554e+01 < Energy of MO: 1 occ -9.010607e-01 -2.451931e+01 < Energy of MO: 2 occ -5.664119e-01 -1.541297e+01 < Energy of MO: 3 occ -5.600304e-01 -1.523932e+01 < Energy of MO: 4 occ -4.863332e-01 -1.323391e+01 < Energy of MO: 5 occ -4.691632e-01 -1.276668e+01 < Energy of MO: 6 occ -4.630919e-01 -1.260147e+01 < Energy of MO: 7 unocc 1.375745e-01 3.743622e+00 < Energy of MO: 8 unocc 1.424335e-01 3.875845e+00 < Energy of MO: 9 unocc 1.581548e-01 4.303645e+00 < Energy of MO: 10 unocc 1.722089e-01 4.686081e+00 < Energy of MO: 11 unocc 1.779480e-01 4.842250e+00 < Energy of MO: 12 unocc 2.128400e-01 5.791718e+00 < Energy of MO: 13 unocc 2.197862e-01 5.980734e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.255207e+01 -3.415621e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.207065e+01 6.005778e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -1.969624e-02 -3.169504e-02 -1.213186e-02 3.923900e-02 -5.006285e-02 -8.056078e-02 -3.083611e-02 9.973562e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 7.904944e-03 -2.053173e-02 1.961550e-03 2.208818e-02 2.009237e-02 -5.218645e-02 4.985765e-03 5.614256e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -2.760118e-02 -1.116332e-02 -1.409341e-02 3.294038e-02 -7.015522e-02 -2.837433e-02 -3.582187e-02 8.372612e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 1.051231e-02 < Mulliken charge(SCF): 0 1 C 4.000000e+00 1.158386e-02 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.381207e-04 < Mulliken charge(SCF): 0 3 H 1.000000e+00 -7.285425e-03 < Mulliken charge(SCF): 0 4 H 1.000000e+00 -5.758491e-03 < Mulliken charge(SCF): 0 5 H 1.000000e+00 -5.525608e-03 < Mulliken charge(SCF): 0 6 H 1.000000e+00 -5.925408e-03 < Mulliken charge(SCF): 0 7 H 1.000000e+00 1.460648e-03 < < | [a.u.] | [Kcal/mol] | < Heats of formation: -2.740883e-02 -1.719930e+01 < < ********** DONE: MNDO-SCF ********** < < < ********** START: MNDO-CIS ********** < ----------- START: Calculation of the CIS matrix ----------- < ----------- DONE: Calculation of the CIS matrix ----------- < < ====== START: Davidson-CIS ===== < Davidson iter=0 < < Davidson iter=1 < < Davidson iter=2 < < Davidson iter=3 < < Davidson iter=4 < < Davidson iter=5 < < Davidson iter=6 < < Davidson iter=7 < < Davidson iter=8 < < Davidson iter=9 < < Davidson iter=10 < < Davidson iter=11 < < Davidson iter=12 < < < < Davidson for MNDO-CIS met convergence criterion(^^b < < < ====== DONE: Davidson-CIS ===== < < < | i-th | e[a.u.] | e[eV] | dominant eigenvector coefficients (occ. -> vir.) | < Excitation energies: 1 3.010399e-01 8.191777e+00 6.654482e-01 (6 -> 7) < Excitation energies: 2 3.325698e-01 9.049758e+00 5.831586e-01 (5 -> 7) < Excitation energies: 3 3.368910e-01 9.167345e+00 -3.880238e-01 (6 -> 10) < Excitation energies: 4 3.392850e-01 9.232489e+00 -5.038765e-01 (6 -> 8) < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total dipole moment: 0 -1.969624e-02 -3.169504e-02 -1.213186e-02 3.923900e-02 -5.006285e-02 -8.056078e-02 -3.083611e-02 9.973562e-02 < Total dipole moment: 1 -5.771027e-03 -2.749476e-02 -7.619954e-03 2.910893e-02 -1.466849e-02 -6.988471e-02 -1.936800e-02 7.398755e-02 < Total dipole moment: 2 3.537284e-03 -2.384172e-02 -5.233231e-03 2.466428e-02 8.990882e-03 -6.059963e-02 -1.330155e-02 6.269037e-02 < Total dipole moment: 3 3.641469e-02 -1.848641e-02 2.111694e-03 4.089298e-02 9.255692e-02 -4.698777e-02 5.367392e-03 1.039396e-01 < Total dipole moment: 4 3.841688e-02 -2.064270e-02 5.991713e-04 4.361579e-02 9.764600e-02 -5.246851e-02 1.522942e-03 1.108603e-01 < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic dipole moment: 0 7.904944e-03 -2.053173e-02 1.961550e-03 2.208818e-02 2.009237e-02 -5.218645e-02 4.985765e-03 5.614256e-02 < Electronic dipole moment: 1 2.183015e-02 -1.633144e-02 6.473451e-03 2.802101e-02 5.548673e-02 -4.151038e-02 1.645387e-02 7.122232e-02 < Electronic dipole moment: 2 3.113846e-02 -1.267841e-02 8.860175e-03 3.476850e-02 7.914610e-02 -3.222530e-02 2.252032e-02 8.837273e-02 < Electronic dipole moment: 3 6.401587e-02 -7.323088e-03 1.620510e-02 6.643993e-02 1.627121e-01 -1.861344e-02 4.118926e-02 1.688735e-01 < Electronic dipole moment: 4 6.601806e-02 -9.479380e-03 1.469258e-02 6.829433e-02 1.678012e-01 -2.409418e-02 3.734481e-02 1.735869e-01 < < | from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Transition dipole moment: 0 -> 1 -2.390051e-01 -2.247895e-01 -4.319846e-02 3.309378e-01 -6.074905e-01 -5.713580e-01 -1.097996e-01 8.411602e-01 < Transition dipole moment: 0 -> 2 -4.746319e-02 -3.157918e-02 -4.895199e-02 7.514184e-02 -1.206394e-01 -8.026628e-02 -1.244236e-01 1.909915e-01 < Transition dipole moment: 0 -> 3 -2.681048e-01 -2.687740e-01 -7.491669e-01 8.398635e-01 -6.814545e-01 -6.831555e-01 -1.904193e+00 2.134720e+00 < Transition dipole moment: 0 -> 4 -3.719799e-01 -5.688048e-01 5.664620e-01 8.847526e-01 -9.454788e-01 -1.445758e+00 1.439803e+00 2.248817e+00 < < < ********** DONE: MNDO-CIS ********** < < < Energies: < | kind | [a.u.] | [eV] | < Core kinetic: 1.274281e-04 3.467522e-03 < Core repulsion: 2.207065e+01 6.005778e+02 < Electronic < (inc. core rep.): -1.225103e+01 -3.333703e+02 < Total: -1.225091e+01 -3.333668e+02 < Error: 2.892472e-07 7.870879e-06 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 1.406618e-04 3.775010e-02 -4.934796e-06 7.443502e-05 1.997649e-02 -2.611381e-06 < Atom coordinates: 1 C 2.822721e+00 -2.832322e-02 3.777949e-03 1.493720e+00 -1.498800e-02 1.999204e-03 < Atom coordinates: 2 H -6.619959e-01 1.968196e+00 1.873466e-03 -3.503132e-01 1.041524e+00 9.913956e-04 < Atom coordinates: 3 H -6.959788e-01 -9.837309e-01 -1.738732e+00 -3.682961e-01 -5.205680e-01 -9.200974e-01 < Atom coordinates: 4 H -6.996512e-01 -9.843774e-01 1.704054e+00 -3.702394e-01 -5.209101e-01 9.017468e-01 < Atom coordinates: 5 H 3.500092e+00 9.828735e-01 -1.702487e+00 1.852169e+00 5.201143e-01 -9.009173e-01 < Atom coordinates: 6 H 3.458708e+00 9.904512e-01 1.720071e+00 1.830269e+00 5.241242e-01 9.102226e-01 < Atom coordinates: 7 H 3.515418e+00 -1.966161e+00 -1.021037e-05 1.860279e+00 -1.040447e+00 -5.403093e-06 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.409688e+00 4.008517e-03 9.965592e-04 7.459748e-01 2.121216e-03 5.273564e-04 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04 < < | i-th | atom type | px[a.u.] | py[a.u.] | pz[a.u.] | | px[u] | py[u] | pz[u] | [u] = [(g/Mol)*(angst/fs)] < Atom momenta: 0 C 7.146442e-03 -2.254433e-03 -2.506212e-04 5.954679e-01 -1.878476e-01 -2.088268e-02 < Atom momenta: 1 C -7.696312e-03 1.151303e-03 -7.616967e-05 -6.412851e-01 9.593085e-02 -6.346738e-03 < Atom momenta: 2 H -2.520426e-03 3.410735e-03 -6.921385e-05 -2.100112e-01 2.841950e-01 -5.767154e-03 < Atom momenta: 3 H -1.579448e-03 -5.461290e-04 -7.826223e-04 -1.316055e-01 -4.550548e-02 -6.521097e-02 < Atom momenta: 4 H -1.928104e-03 -8.848143e-04 1.179668e-03 -1.606568e-01 -7.372599e-02 9.829433e-02 < Atom momenta: 5 H 2.164143e-03 9.183182e-04 -1.746886e-03 1.803244e-01 7.651766e-02 -1.455570e-01 < Atom momenta: 6 H 2.168158e-03 9.981187e-04 1.789362e-03 1.806590e-01 8.316693e-02 1.490962e-01 < Atom momenta: 7 H 2.245547e-03 -2.793099e-03 -4.351745e-05 1.871073e-01 -2.327313e-01 -3.626035e-03 < < Time in [fs]: 0.250000 < ========== DONE: MD step 5 < ********** DONE: Molecular dynamics ********** > Error in mndo::Mndo::DoSCF: SCF did not met convergence criterion. maxIterationsSCF=50 > > key value pairs: > backtrace: > ../src/molds(+0x2a18f) [0x55a49103518f] > ../src/molds(+0x2a302) [0x55a491035302] > ../src/molds(+0x1edc5) [0x55a491029dc5] > ../src/molds(+0xdbbcd) [0x55a4910e6bcd] > ../src/molds(+0xf305a) [0x55a4910fe05a] > ../src/molds(+0xf3640) [0x55a4910fe640] > ../src/molds(+0x29292) [0x55a491034292] > /lib/x86_64-linux-gnu/libc.so.6(__libc_start_main+0xea) [0x7f2dbe7bed0a] > ../src/molds(+0x2939a) [0x55a49103439a] < >>>>> The MolDS finished normally! <<<<< > >>>>> The MolDS finished abnormally.............. <<<<< ------------------------------------------- ---------- Test of AM1/HF ------------ ------------------------------------------- >>> CH4 <<< MPI processes: 1 MKL_NUM_THREADS:1 OMP_NUM_THREADS:1 command: ../src/molds < ch4_am1.in > temp.dat command: diff ch4_am1.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < < < < AM1-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.091021e+00 -2.968843e+01 < Energy of MO: 1 occ -5.045929e-01 -1.373078e+01 < Energy of MO: 2 occ -4.968725e-01 -1.352070e+01 < Energy of MO: 3 occ -4.882242e-01 -1.328536e+01 < Energy of MO: 4 unocc 1.720066e-01 4.680574e+00 < Energy of MO: 5 unocc 1.771610e-01 4.820834e+00 < Energy of MO: 6 unocc 1.811845e-01 4.930320e+00 < Energy of MO: 7 unocc 2.032599e-01 5.531027e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -6.727781e+00 -1.830737e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 7.568634e+00 2.059547e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): 3.676539e-03 -8.903000e-03 -7.383709e-02 7.446271e-02 9.344832e-03 -2.262917e-02 -1.876752e-01 1.892654e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 3.676445e-03 -8.902596e-03 -1.678510e-01 1.681271e-01 9.344593e-03 -2.262815e-02 -4.266347e-01 4.273365e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: 9.401387e-08 -4.042596e-07 9.401387e-02 9.401387e-02 2.389595e-07 -1.027526e-06 2.389595e-01 2.389595e-01 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.593340e-01 < Mulliken charge(SCF): 0 1 H 1.000000e+00 6.519649e-02 < Mulliken charge(SCF): 0 2 H 1.000000e+00 5.923256e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 7.034567e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 6.455933e-02 < < ********** DONE: AM1-SCF ********** < < > Error in am1::Am1::DoSCF: SCF did not met convergence criterion. maxIterationsSCF=50 > > key value pairs: > backtrace: > ../src/molds(+0x2a18f) [0x557e504cf18f] > ../src/molds(+0x2a302) [0x557e504cf302] > ../src/molds(+0x1edc5) [0x557e504c3dc5] > ../src/molds(+0xf2e3f) [0x557e50597e3f] > ../src/molds(+0xf3628) [0x557e50598628] > ../src/molds(+0x29292) [0x557e504ce292] > /lib/x86_64-linux-gnu/libc.so.6(__libc_start_main+0xea) [0x7efd647d6d0a] > ../src/molds(+0x2939a) [0x557e504ce39a] < >>>>> The MolDS finished normally! <<<<< > >>>>> The MolDS finished abnormally.............. <<<<< MPI processes: 1 MKL_NUM_THREADS:2 OMP_NUM_THREADS:2 command: ../src/molds < ch4_am1.in > temp.dat command: diff ch4_am1.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < < < < AM1-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.091021e+00 -2.968843e+01 < Energy of MO: 1 occ -5.045929e-01 -1.373078e+01 < Energy of MO: 2 occ -4.968725e-01 -1.352070e+01 < Energy of MO: 3 occ -4.882242e-01 -1.328536e+01 < Energy of MO: 4 unocc 1.720066e-01 4.680574e+00 < Energy of MO: 5 unocc 1.771610e-01 4.820834e+00 < Energy of MO: 6 unocc 1.811845e-01 4.930320e+00 < Energy of MO: 7 unocc 2.032599e-01 5.531027e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -6.727781e+00 -1.830737e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 7.568634e+00 2.059547e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): 3.676539e-03 -8.903000e-03 -7.383709e-02 7.446271e-02 9.344832e-03 -2.262917e-02 -1.876752e-01 1.892654e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 3.676445e-03 -8.902596e-03 -1.678510e-01 1.681271e-01 9.344593e-03 -2.262815e-02 -4.266347e-01 4.273365e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: 9.401387e-08 -4.042596e-07 9.401387e-02 9.401387e-02 2.389595e-07 -1.027526e-06 2.389595e-01 2.389595e-01 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.593340e-01 < Mulliken charge(SCF): 0 1 H 1.000000e+00 6.519649e-02 < Mulliken charge(SCF): 0 2 H 1.000000e+00 5.923256e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 7.034567e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 6.455933e-02 < < ********** DONE: AM1-SCF ********** < < > Error in am1::Am1::DoSCF: SCF did not met convergence criterion. maxIterationsSCF=50 > > key value pairs: > backtrace: > ../src/molds(+0x2a18f) [0x56316b40218f] > ../src/molds(+0x2a302) [0x56316b402302] > ../src/molds(+0x1edc5) [0x56316b3f6dc5] > ../src/molds(+0xf2e3f) [0x56316b4cae3f] > ../src/molds(+0xf3628) [0x56316b4cb628] > ../src/molds(+0x29292) [0x56316b401292] > /lib/x86_64-linux-gnu/libc.so.6(__libc_start_main+0xea) [0x7f98d131ed0a] > ../src/molds(+0x2939a) [0x56316b40139a] < >>>>> The MolDS finished normally! <<<<< > >>>>> The MolDS finished abnormally.............. <<<<< MPI processes: 2 MKL_NUM_THREADS:4 OMP_NUM_THREADS:2 command: mpirun -np 2 ../src/molds ch4_am1.in > temp.dat command: diff ch4_am1.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < < < < AM1-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.091021e+00 -2.968843e+01 < Energy of MO: 1 occ -5.045929e-01 -1.373078e+01 < Energy of MO: 2 occ -4.968725e-01 -1.352070e+01 < Energy of MO: 3 occ -4.882242e-01 -1.328536e+01 < Energy of MO: 4 unocc 1.720066e-01 4.680574e+00 < Energy of MO: 5 unocc 1.771610e-01 4.820834e+00 < Energy of MO: 6 unocc 1.811845e-01 4.930320e+00 < Energy of MO: 7 unocc 2.032599e-01 5.531027e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -6.727781e+00 -1.830737e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 7.568634e+00 2.059547e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): 3.676539e-03 -8.903000e-03 -7.383709e-02 7.446271e-02 9.344832e-03 -2.262917e-02 -1.876752e-01 1.892654e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 3.676445e-03 -8.902596e-03 -1.678510e-01 1.681271e-01 9.344593e-03 -2.262815e-02 -4.266347e-01 4.273365e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: 9.401387e-08 -4.042596e-07 9.401387e-02 9.401387e-02 2.389595e-07 -1.027526e-06 2.389595e-01 2.389595e-01 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.593340e-01 < Mulliken charge(SCF): 0 1 H 1.000000e+00 6.519649e-02 < Mulliken charge(SCF): 0 2 H 1.000000e+00 5.923256e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 7.034567e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 6.455933e-02 < < ********** DONE: AM1-SCF ********** < < > Error in am1::Am1::DoSCF: SCF did not met convergence criterion. maxIterationsSCF=50 > > key value pairs: > backtrace: > ../src/molds(+0x2a18f) [0x55f3d1c9518f] > ../src/molds(+0x2a302) [0x55f3d1c95302] > ../src/molds(+0x1edc5) [0x55f3d1c89dc5] > ../src/molds(+0xf2e3f) [0x55f3d1d5de3f] > ../src/molds(+0xf3628) [0x55f3d1d5e628] > ../src/molds(+0x29292) [0x55f3d1c94292] > /lib/x86_64-linux-gnu/libc.so.6(__libc_start_main+0xea) [0x7fb3d177ed0a] > ../src/molds(+0x2939a) [0x55f3d1c9439a] < >>>>> The MolDS finished normally! <<<<< > >>>>> The MolDS finished abnormally.............. <<<<< >>> C2H6 <<< MPI processes: 1 MKL_NUM_THREADS:1 OMP_NUM_THREADS:1 command: ../src/molds < c2h6_am1.in > temp.dat command: diff c2h6_am1.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < < < < AM1-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.235274e+00 -3.361378e+01 < Energy of MO: 1 occ -8.656521e-01 -2.355578e+01 < Energy of MO: 2 occ -5.571086e-01 -1.515982e+01 < Energy of MO: 3 occ -5.516951e-01 -1.501251e+01 < Energy of MO: 4 occ -4.786097e-01 -1.302374e+01 < Energy of MO: 5 occ -4.379987e-01 -1.191865e+01 < Energy of MO: 6 occ -4.317765e-01 -1.174933e+01 < Energy of MO: 7 unocc 1.524682e-01 4.148904e+00 < Energy of MO: 8 unocc 1.566514e-01 4.262737e+00 < Energy of MO: 9 unocc 1.686441e-01 4.589075e+00 < Energy of MO: 10 unocc 1.840915e-01 5.009425e+00 < Energy of MO: 11 unocc 1.861133e-01 5.064440e+00 < Energy of MO: 12 unocc 1.890158e-01 5.143422e+00 < Energy of MO: 13 unocc 1.950754e-01 5.308314e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.246035e+01 -3.390661e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.193282e+01 5.968271e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -1.973992e-02 -3.318982e-02 -1.358145e-02 4.093513e-02 -5.017387e-02 -8.436013e-02 -3.452062e-02 1.040467e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 7.946997e-03 -2.185424e-02 5.629465e-04 2.326111e-02 2.019926e-02 -5.554795e-02 1.430867e-03 5.912387e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -2.768691e-02 -1.133558e-02 -1.414440e-02 3.309267e-02 -7.037313e-02 -2.881219e-02 -3.595149e-02 8.411319e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.164362e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.148242e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 7.497866e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 6.944802e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 7.030497e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 7.042951e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 7.029984e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 7.579942e-02 < < ********** DONE: AM1-SCF ********** < < > Error in am1::Am1::DoSCF: SCF did not met convergence criterion. maxIterationsSCF=50 > > key value pairs: > backtrace: > ../src/molds(+0x2a18f) [0x557dc9a8918f] > ../src/molds(+0x2a302) [0x557dc9a89302] > ../src/molds(+0x1edc5) [0x557dc9a7ddc5] > ../src/molds(+0xf2e3f) [0x557dc9b51e3f] > ../src/molds(+0xf3628) [0x557dc9b52628] > ../src/molds(+0x29292) [0x557dc9a88292] > /lib/x86_64-linux-gnu/libc.so.6(__libc_start_main+0xea) [0x7fa6faf1ed0a] > ../src/molds(+0x2939a) [0x557dc9a8839a] < >>>>> The MolDS finished normally! <<<<< > >>>>> The MolDS finished abnormally.............. <<<<< MPI processes: 1 MKL_NUM_THREADS:2 OMP_NUM_THREADS:2 command: ../src/molds < c2h6_am1.in > temp.dat command: diff c2h6_am1.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < < < < AM1-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.235274e+00 -3.361378e+01 < Energy of MO: 1 occ -8.656521e-01 -2.355578e+01 < Energy of MO: 2 occ -5.571086e-01 -1.515982e+01 < Energy of MO: 3 occ -5.516951e-01 -1.501251e+01 < Energy of MO: 4 occ -4.786097e-01 -1.302374e+01 < Energy of MO: 5 occ -4.379987e-01 -1.191865e+01 < Energy of MO: 6 occ -4.317765e-01 -1.174933e+01 < Energy of MO: 7 unocc 1.524682e-01 4.148904e+00 < Energy of MO: 8 unocc 1.566514e-01 4.262737e+00 < Energy of MO: 9 unocc 1.686441e-01 4.589075e+00 < Energy of MO: 10 unocc 1.840915e-01 5.009425e+00 < Energy of MO: 11 unocc 1.861133e-01 5.064440e+00 < Energy of MO: 12 unocc 1.890158e-01 5.143422e+00 < Energy of MO: 13 unocc 1.950754e-01 5.308314e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.246035e+01 -3.390661e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.193282e+01 5.968271e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -1.973992e-02 -3.318982e-02 -1.358145e-02 4.093513e-02 -5.017387e-02 -8.436013e-02 -3.452062e-02 1.040467e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 7.946997e-03 -2.185424e-02 5.629465e-04 2.326111e-02 2.019926e-02 -5.554795e-02 1.430867e-03 5.912387e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -2.768691e-02 -1.133558e-02 -1.414440e-02 3.309267e-02 -7.037313e-02 -2.881219e-02 -3.595149e-02 8.411319e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.164362e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.148242e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 7.497866e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 6.944802e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 7.030497e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 7.042951e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 7.029984e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 7.579942e-02 < < ********** DONE: AM1-SCF ********** < < > Error in am1::Am1::DoSCF: SCF did not met convergence criterion. maxIterationsSCF=50 > > key value pairs: > backtrace: > ../src/molds(+0x2a18f) [0x55887c9c418f] > ../src/molds(+0x2a302) [0x55887c9c4302] > ../src/molds(+0x1edc5) [0x55887c9b8dc5] > ../src/molds(+0xf2e3f) [0x55887ca8ce3f] > ../src/molds(+0xf3628) [0x55887ca8d628] > ../src/molds(+0x29292) [0x55887c9c3292] > /lib/x86_64-linux-gnu/libc.so.6(__libc_start_main+0xea) [0x7f3bebf9ed0a] > ../src/molds(+0x2939a) [0x55887c9c339a] < >>>>> The MolDS finished normally! <<<<< > >>>>> The MolDS finished abnormally.............. <<<<< MPI processes: 2 MKL_NUM_THREADS:4 OMP_NUM_THREADS:2 command: mpirun -np 2 ../src/molds c2h6_am1.in > temp.dat command: diff c2h6_am1.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < < < < AM1-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.235274e+00 -3.361378e+01 < Energy of MO: 1 occ -8.656521e-01 -2.355578e+01 < Energy of MO: 2 occ -5.571086e-01 -1.515982e+01 < Energy of MO: 3 occ -5.516951e-01 -1.501251e+01 < Energy of MO: 4 occ -4.786097e-01 -1.302374e+01 < Energy of MO: 5 occ -4.379987e-01 -1.191865e+01 < Energy of MO: 6 occ -4.317765e-01 -1.174933e+01 < Energy of MO: 7 unocc 1.524682e-01 4.148904e+00 < Energy of MO: 8 unocc 1.566514e-01 4.262737e+00 < Energy of MO: 9 unocc 1.686441e-01 4.589075e+00 < Energy of MO: 10 unocc 1.840915e-01 5.009425e+00 < Energy of MO: 11 unocc 1.861133e-01 5.064440e+00 < Energy of MO: 12 unocc 1.890158e-01 5.143422e+00 < Energy of MO: 13 unocc 1.950754e-01 5.308314e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.246035e+01 -3.390661e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.193282e+01 5.968271e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -1.973992e-02 -3.318982e-02 -1.358145e-02 4.093513e-02 -5.017387e-02 -8.436013e-02 -3.452062e-02 1.040467e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 7.946997e-03 -2.185424e-02 5.629465e-04 2.326111e-02 2.019926e-02 -5.554795e-02 1.430867e-03 5.912387e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -2.768691e-02 -1.133558e-02 -1.414440e-02 3.309267e-02 -7.037313e-02 -2.881219e-02 -3.595149e-02 8.411319e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.164362e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.148242e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 7.497866e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 6.944802e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 7.030497e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 7.042951e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 7.029984e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 7.579942e-02 < < ********** DONE: AM1-SCF ********** < < > Error in am1::Am1::DoSCF: SCF did not met convergence criterion. maxIterationsSCF=50 > > key value pairs: > backtrace: > ../src/molds(+0x2a18f) [0x55cc5b13e18f] > ../src/molds(+0x2a302) [0x55cc5b13e302] > ../src/molds(+0x1edc5) [0x55cc5b132dc5] > ../src/molds(+0xf2e3f) [0x55cc5b206e3f] > ../src/molds(+0xf3628) [0x55cc5b207628] > ../src/molds(+0x29292) [0x55cc5b13d292] > /lib/x86_64-linux-gnu/libc.so.6(__libc_start_main+0xea) [0x7f4d1548ed0a] > ../src/molds(+0x2939a) [0x55cc5b13d39a] < >>>>> The MolDS finished normally! <<<<< > >>>>> The MolDS finished abnormally.............. <<<<< --------------------------------------------------- ---------- Test of AM1/CIS-singlet --------- ---------- Without Davidson for the CIS --------- --------------------------------------------------- >>> CH4 <<< MPI processes: 1 MKL_NUM_THREADS:1 OMP_NUM_THREADS:1 command: ../src/molds < ch4_am1_directCIS_singlet.in > temp.dat command: diff ch4_am1_directCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < < < < AM1-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.091021e+00 -2.968843e+01 < Energy of MO: 1 occ -5.045929e-01 -1.373078e+01 < Energy of MO: 2 occ -4.968724e-01 -1.352070e+01 < Energy of MO: 3 occ -4.882242e-01 -1.328536e+01 < Energy of MO: 4 unocc 1.720066e-01 4.680574e+00 < Energy of MO: 5 unocc 1.771610e-01 4.820834e+00 < Energy of MO: 6 unocc 1.811844e-01 4.930319e+00 < Energy of MO: 7 unocc 2.032598e-01 5.531026e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -6.727781e+00 -1.830737e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 7.568633e+00 2.059546e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): 3.653470e-03 -8.857940e-03 -7.383713e-02 7.445625e-02 9.286197e-03 -2.251464e-02 -1.876753e-01 1.892490e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 3.653470e-03 -8.856999e-03 -1.678510e-01 1.681242e-01 9.286197e-03 -2.251225e-02 -4.266348e-01 4.273292e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: 3.552714e-15 -9.401387e-07 9.401387e-02 9.401387e-02 9.030099e-15 -2.389595e-06 2.389595e-01 2.389595e-01 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.593341e-01 < Mulliken charge(SCF): 0 1 H 1.000000e+00 6.519643e-02 < Mulliken charge(SCF): 0 2 H 1.000000e+00 5.923261e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 7.034572e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 6.455932e-02 < < ********** DONE: AM1-SCF ********** < < < ********** START: AM1-CIS ********** < ----------- START: Calculation of the CIS matrix ----------- < ----------- DONE: Calculation of the CIS matrix ----------- < < ====== START: Direct-CIS ===== < < ====== DONE: Direct-CIS ===== < < < | i-th | e[a.u.] | e[eV] | dominant eigenvector coefficients (occ. -> vir.) | < Excitation energies: 1 3.281758e-01 8.930189e+00 7.312010e-01 (3 -> 4) < Excitation energies: 2 3.348846e-01 9.112746e+00 -6.869559e-01 (3 -> 7) < Excitation energies: 3 3.387710e-01 9.218502e+00 5.966166e-01 (2 -> 7) < Excitation energies: 4 3.420525e-01 9.307797e+00 5.307863e-01 (1 -> 7) < Excitation energies: 5 3.610106e-01 9.823678e+00 7.231368e-01 (3 -> 5) < Excitation energies: 6 3.670243e-01 9.987319e+00 6.996376e-01 (3 -> 6) < Excitation energies: 7 3.736238e-01 1.016690e+01 -6.895451e-01 (2 -> 6) < Excitation energies: 8 3.741886e-01 1.018227e+01 4.884078e-01 (2 -> 4) < Excitation energies: 9 3.847994e-01 1.047101e+01 5.901947e-01 (1 -> 5) < Excitation energies: 10 4.063327e-01 1.105696e+01 5.840880e-01 (3 -> 7) < Excitation energies: 11 4.120906e-01 1.121365e+01 5.475139e-01 (2 -> 7) < Excitation energies: 12 4.175249e-01 1.136152e+01 7.144372e-01 (1 -> 7) < Excitation energies: 13 9.454546e-01 2.572734e+01 9.897870e-01 (0 -> 4) < Excitation energies: 14 9.498775e-01 2.584769e+01 9.849174e-01 (0 -> 5) < Excitation energies: 15 9.538180e-01 2.595492e+01 9.892365e-01 (0 -> 6) < Excitation energies: 16 9.803069e-01 2.667572e+01 9.961526e-01 (0 -> 7) < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total dipole moment: 0 3.653470e-03 -8.857940e-03 -7.383713e-02 7.445625e-02 9.286197e-03 -2.251464e-02 -1.876753e-01 1.892490e-01 < Total dipole moment: 1 -5.084095e-02 5.018790e-03 -2.325930e-01 2.381376e-01 -1.292248e-01 1.275649e-02 -5.911926e-01 6.052855e-01 < Total dipole moment: 2 -2.532123e-01 8.372840e-02 -3.196842e-01 4.163231e-01 -6.436017e-01 2.128164e-01 -8.125564e-01 1.058188e+00 < Total dipole moment: 3 4.293807e-01 -1.274587e-01 -8.070324e-02 4.551116e-01 1.091377e+00 -3.239679e-01 -2.051272e-01 1.156779e+00 < Total dipole moment: 4 -1.298492e-01 2.716625e-02 5.120703e-02 1.422005e-01 -3.300437e-01 6.904974e-02 1.301553e-01 3.614376e-01 < Total dipole moment: 5 1.227681e-01 -4.330158e-02 -2.796307e-01 3.084483e-01 3.120455e-01 -1.100617e-01 -7.107505e-01 7.839976e-01 < Total dipole moment: 6 -2.805821e-01 7.209821e-02 -1.257478e-01 3.158116e-01 -7.131687e-01 1.832554e-01 -3.196192e-01 8.027132e-01 < Total dipole moment: 7 2.894138e-01 -8.706854e-02 -1.090060e-02 3.024237e-01 7.356166e-01 -2.213062e-01 -2.770656e-02 7.686845e-01 < Total dipole moment: 8 7.255976e-02 -3.690941e-02 -7.531596e-02 1.109041e-01 1.844286e-01 -9.381438e-02 -1.914341e-01 2.818901e-01 < Total dipole moment: 9 -1.439040e-01 2.425438e-02 1.511219e-01 2.100821e-01 -3.657677e-01 6.164850e-02 3.841138e-01 5.339756e-01 < Total dipole moment: 10 -8.535611e-02 2.555828e-02 -2.272007e-01 2.440473e-01 -2.169536e-01 6.496269e-02 -5.774868e-01 6.203064e-01 < Total dipole moment: 11 2.299351e-01 -7.130939e-02 -1.691595e-02 2.413324e-01 5.844368e-01 -1.812504e-01 -4.299607e-02 6.134058e-01 < Total dipole moment: 12 -1.520830e-01 1.991426e-02 2.100166e-01 2.600631e-01 -3.865565e-01 5.061702e-02 5.338091e-01 6.610145e-01 < Total dipole moment: 13 8.731605e-02 -7.219558e-02 -6.289303e-02 1.295833e-01 2.219353e-01 -1.835029e-01 -1.598582e-01 3.293679e-01 < Total dipole moment: 14 -1.366652e-01 1.732264e-02 -1.327673e-01 1.913233e-01 -3.473683e-01 4.402977e-02 -3.374610e-01 4.862954e-01 < Total dipole moment: 15 7.102283e-02 -1.704304e-03 -2.464446e-01 2.564802e-01 1.805221e-01 -4.331910e-03 -6.263997e-01 6.519077e-01 < Total dipole moment: 16 3.165919e-03 -1.227246e-02 -7.829106e-02 7.931031e-02 8.046965e-03 -3.119350e-02 -1.989961e-01 2.015868e-01 < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic dipole moment: 0 3.653470e-03 -8.856999e-03 -1.678510e-01 1.681242e-01 9.286197e-03 -2.251225e-02 -4.266348e-01 4.273292e-01 < Electronic dipole moment: 1 -5.084095e-02 5.019730e-03 -3.266069e-01 3.305784e-01 -1.292248e-01 1.275888e-02 -8.301521e-01 8.402466e-01 < Electronic dipole moment: 2 -2.532123e-01 8.372934e-02 -4.136981e-01 4.922126e-01 -6.436017e-01 2.128188e-01 -1.051516e+00 1.251080e+00 < Electronic dipole moment: 3 4.293807e-01 -1.274578e-01 -1.747171e-01 4.807696e-01 1.091377e+00 -3.239655e-01 -4.440867e-01 1.221995e+00 < Electronic dipole moment: 4 -1.298492e-01 2.716719e-02 -4.280684e-02 1.393961e-01 -3.300437e-01 6.905213e-02 -1.088042e-01 3.543097e-01 < Electronic dipole moment: 5 1.227681e-01 -4.330064e-02 -3.736446e-01 3.956731e-01 3.120455e-01 -1.100593e-01 -9.497100e-01 1.005701e+00 < Electronic dipole moment: 6 -2.805821e-01 7.209915e-02 -2.197617e-01 3.636204e-01 -7.131687e-01 1.832578e-01 -5.585787e-01 9.242311e-01 < Electronic dipole moment: 7 2.894138e-01 -8.706760e-02 -1.049145e-01 3.199190e-01 7.356166e-01 -2.213038e-01 -2.666660e-01 8.131531e-01 < Electronic dipole moment: 8 7.255976e-02 -3.690847e-02 -1.693298e-01 1.878823e-01 1.844286e-01 -9.381199e-02 -4.303936e-01 4.775492e-01 < Electronic dipole moment: 9 -1.439040e-01 2.425532e-02 5.710808e-02 1.567100e-01 -3.657677e-01 6.165089e-02 1.451543e-01 3.983172e-01 < Electronic dipole moment: 10 -8.535611e-02 2.555922e-02 -3.212146e-01 3.333433e-01 -2.169536e-01 6.496508e-02 -8.164462e-01 8.472743e-01 < Electronic dipole moment: 11 2.299351e-01 -7.130845e-02 -1.109298e-01 2.650669e-01 5.844368e-01 -1.812480e-01 -2.819555e-01 6.737330e-01 < Electronic dipole moment: 12 -1.520830e-01 1.991520e-02 1.160027e-01 1.923083e-01 -3.865565e-01 5.061941e-02 2.948496e-01 4.887991e-01 < Electronic dipole moment: 13 8.731605e-02 -7.219464e-02 -1.569069e-01 1.935354e-01 2.219353e-01 -1.835005e-01 -3.988176e-01 4.919179e-01 < Electronic dipole moment: 14 -1.366652e-01 1.732358e-02 -2.267812e-01 2.653435e-01 -3.473683e-01 4.403216e-02 -5.764204e-01 6.744361e-01 < Electronic dipole moment: 15 7.102283e-02 -1.703364e-03 -3.404584e-01 3.477917e-01 1.805221e-01 -4.329520e-03 -8.653592e-01 8.839986e-01 < Electronic dipole moment: 16 3.165919e-03 -1.227152e-02 -1.723049e-01 1.727704e-01 8.046965e-03 -3.119111e-02 -4.379555e-01 4.391386e-01 < < | from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Transition dipole moment: 0 -> 1 -9.043887e-02 -5.097990e-03 -3.432504e-01 3.550015e-01 -2.298727e-01 -1.295780e-02 -8.724557e-01 9.023239e-01 < Transition dipole moment: 0 -> 2 7.208451e-02 -1.084556e+00 -7.721899e-01 1.333317e+00 1.832206e-01 -2.756667e+00 -1.962711e+00 3.388956e+00 < Transition dipole moment: 0 -> 3 1.379831e+00 -6.537925e-02 1.930820e-01 1.394807e+00 3.507180e+00 -1.661775e-01 4.907655e-01 3.545247e+00 < Transition dipole moment: 0 -> 4 -1.986157e-01 -8.672263e-01 1.100982e+00 1.415518e+00 -5.048308e-01 -2.204270e+00 2.798419e+00 3.597889e+00 < Transition dipole moment: 0 -> 5 5.721174e-02 3.829646e-02 8.154687e-02 1.067225e-01 1.454178e-01 9.733991e-02 2.072715e-01 2.712616e-01 < Transition dipole moment: 0 -> 6 2.745879e-02 2.007818e-01 -3.996213e-02 2.065534e-01 6.979330e-02 5.103366e-01 -1.015736e-01 5.250065e-01 < Transition dipole moment: 0 -> 7 -3.383007e-03 5.798426e-02 -2.071767e-02 6.166718e-02 -8.598748e-03 1.473813e-01 -5.265907e-02 1.567424e-01 < Transition dipole moment: 0 -> 8 -9.183138e-02 4.573682e-02 6.599922e-02 1.219867e-01 -2.334121e-01 1.162514e-01 1.677533e-01 3.100593e-01 < Transition dipole moment: 0 -> 9 -8.037111e-02 5.379243e-02 -7.261327e-02 1.209373e-01 -2.042830e-01 1.367267e-01 -1.845646e-01 3.073920e-01 < Transition dipole moment: 0 -> 10 1.046724e-01 5.064136e-02 8.831120e-02 1.460128e-01 2.660508e-01 1.287175e-01 2.244647e-01 3.711275e-01 < Transition dipole moment: 0 -> 11 1.536000e-01 -6.303556e-02 9.582105e-02 1.916979e-01 3.904122e-01 -1.602205e-01 2.435529e-01 4.872477e-01 < Transition dipole moment: 0 -> 12 -4.495164e-04 -1.613047e-01 1.690224e-01 2.336407e-01 -1.142557e-03 -4.099957e-01 4.296121e-01 5.938554e-01 < Transition dipole moment: 0 -> 13 -1.994723e-02 8.941002e-02 8.449071e-02 1.246223e-01 -5.070082e-02 2.272577e-01 2.147540e-01 3.167584e-01 < Transition dipole moment: 0 -> 14 1.092568e-01 1.363796e-02 -4.748042e-03 1.102070e-01 2.777032e-01 3.466424e-02 -1.206832e-02 2.801184e-01 < Transition dipole moment: 0 -> 15 -5.038054e-04 -6.563147e-02 7.242342e-02 9.773891e-02 -1.280546e-03 -1.668186e-01 1.840820e-01 2.484276e-01 < Transition dipole moment: 0 -> 16 1.438943e-04 8.422507e-04 2.581282e-02 2.582696e-02 3.657428e-04 2.140788e-03 6.560967e-02 6.564560e-02 < < < ********** DONE: AM1-CIS ********** < < > Error in am1::Am1::DoSCF: SCF did not met convergence criterion. maxIterationsSCF=50 > > key value pairs: > backtrace: > ../src/molds(+0x2a18f) [0x5584cbde418f] > ../src/molds(+0x2a302) [0x5584cbde4302] > ../src/molds(+0x1edc5) [0x5584cbdd8dc5] > ../src/molds(+0xf2e3f) [0x5584cbeace3f] > ../src/molds(+0xf3628) [0x5584cbead628] > ../src/molds(+0x29292) [0x5584cbde3292] > /lib/x86_64-linux-gnu/libc.so.6(__libc_start_main+0xea) [0x7f6a81e56d0a] > ../src/molds(+0x2939a) [0x5584cbde339a] < >>>>> The MolDS finished normally! <<<<< > >>>>> The MolDS finished abnormally.............. <<<<< MPI processes: 1 MKL_NUM_THREADS:2 OMP_NUM_THREADS:2 command: ../src/molds < ch4_am1_directCIS_singlet.in > temp.dat command: diff ch4_am1_directCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < < < < AM1-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.091021e+00 -2.968843e+01 < Energy of MO: 1 occ -5.045929e-01 -1.373078e+01 < Energy of MO: 2 occ -4.968724e-01 -1.352070e+01 < Energy of MO: 3 occ -4.882242e-01 -1.328536e+01 < Energy of MO: 4 unocc 1.720066e-01 4.680574e+00 < Energy of MO: 5 unocc 1.771610e-01 4.820834e+00 < Energy of MO: 6 unocc 1.811844e-01 4.930319e+00 < Energy of MO: 7 unocc 2.032598e-01 5.531026e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -6.727781e+00 -1.830737e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 7.568633e+00 2.059546e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): 3.653470e-03 -8.857940e-03 -7.383713e-02 7.445625e-02 9.286197e-03 -2.251464e-02 -1.876753e-01 1.892490e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 3.653470e-03 -8.856999e-03 -1.678510e-01 1.681242e-01 9.286197e-03 -2.251225e-02 -4.266348e-01 4.273292e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: 3.552714e-15 -9.401387e-07 9.401387e-02 9.401387e-02 9.030099e-15 -2.389595e-06 2.389595e-01 2.389595e-01 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.593341e-01 < Mulliken charge(SCF): 0 1 H 1.000000e+00 6.519643e-02 < Mulliken charge(SCF): 0 2 H 1.000000e+00 5.923261e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 7.034572e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 6.455932e-02 < < ********** DONE: AM1-SCF ********** < < < ********** START: AM1-CIS ********** < ----------- START: Calculation of the CIS matrix ----------- < ----------- DONE: Calculation of the CIS matrix ----------- < < ====== START: Direct-CIS ===== < < ====== DONE: Direct-CIS ===== < < < | i-th | e[a.u.] | e[eV] | dominant eigenvector coefficients (occ. -> vir.) | < Excitation energies: 1 3.281758e-01 8.930189e+00 7.312010e-01 (3 -> 4) < Excitation energies: 2 3.348846e-01 9.112746e+00 -6.869559e-01 (3 -> 7) < Excitation energies: 3 3.387710e-01 9.218502e+00 5.966166e-01 (2 -> 7) < Excitation energies: 4 3.420525e-01 9.307797e+00 5.307863e-01 (1 -> 7) < Excitation energies: 5 3.610106e-01 9.823678e+00 7.231368e-01 (3 -> 5) < Excitation energies: 6 3.670243e-01 9.987319e+00 6.996376e-01 (3 -> 6) < Excitation energies: 7 3.736238e-01 1.016690e+01 -6.895451e-01 (2 -> 6) < Excitation energies: 8 3.741886e-01 1.018227e+01 4.884078e-01 (2 -> 4) < Excitation energies: 9 3.847994e-01 1.047101e+01 5.901947e-01 (1 -> 5) < Excitation energies: 10 4.063327e-01 1.105696e+01 5.840880e-01 (3 -> 7) < Excitation energies: 11 4.120906e-01 1.121365e+01 5.475139e-01 (2 -> 7) < Excitation energies: 12 4.175249e-01 1.136152e+01 7.144372e-01 (1 -> 7) < Excitation energies: 13 9.454546e-01 2.572734e+01 9.897870e-01 (0 -> 4) < Excitation energies: 14 9.498775e-01 2.584769e+01 9.849174e-01 (0 -> 5) < Excitation energies: 15 9.538180e-01 2.595492e+01 9.892365e-01 (0 -> 6) < Excitation energies: 16 9.803069e-01 2.667572e+01 9.961526e-01 (0 -> 7) < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total dipole moment: 0 3.653470e-03 -8.857940e-03 -7.383713e-02 7.445625e-02 9.286197e-03 -2.251464e-02 -1.876753e-01 1.892490e-01 < Total dipole moment: 1 -5.084095e-02 5.018790e-03 -2.325930e-01 2.381376e-01 -1.292248e-01 1.275649e-02 -5.911926e-01 6.052855e-01 < Total dipole moment: 2 -2.532123e-01 8.372840e-02 -3.196842e-01 4.163231e-01 -6.436017e-01 2.128164e-01 -8.125564e-01 1.058188e+00 < Total dipole moment: 3 4.293807e-01 -1.274587e-01 -8.070324e-02 4.551116e-01 1.091377e+00 -3.239679e-01 -2.051272e-01 1.156779e+00 < Total dipole moment: 4 -1.298492e-01 2.716625e-02 5.120703e-02 1.422005e-01 -3.300437e-01 6.904974e-02 1.301553e-01 3.614376e-01 < Total dipole moment: 5 1.227681e-01 -4.330158e-02 -2.796307e-01 3.084483e-01 3.120455e-01 -1.100617e-01 -7.107505e-01 7.839976e-01 < Total dipole moment: 6 -2.805821e-01 7.209821e-02 -1.257478e-01 3.158116e-01 -7.131687e-01 1.832554e-01 -3.196192e-01 8.027132e-01 < Total dipole moment: 7 2.894138e-01 -8.706854e-02 -1.090060e-02 3.024237e-01 7.356166e-01 -2.213062e-01 -2.770656e-02 7.686845e-01 < Total dipole moment: 8 7.255976e-02 -3.690941e-02 -7.531596e-02 1.109041e-01 1.844286e-01 -9.381438e-02 -1.914341e-01 2.818901e-01 < Total dipole moment: 9 -1.439040e-01 2.425438e-02 1.511219e-01 2.100821e-01 -3.657677e-01 6.164850e-02 3.841138e-01 5.339756e-01 < Total dipole moment: 10 -8.535611e-02 2.555828e-02 -2.272007e-01 2.440473e-01 -2.169536e-01 6.496269e-02 -5.774868e-01 6.203064e-01 < Total dipole moment: 11 2.299351e-01 -7.130939e-02 -1.691595e-02 2.413324e-01 5.844368e-01 -1.812504e-01 -4.299607e-02 6.134058e-01 < Total dipole moment: 12 -1.520830e-01 1.991426e-02 2.100166e-01 2.600631e-01 -3.865565e-01 5.061702e-02 5.338091e-01 6.610145e-01 < Total dipole moment: 13 8.731605e-02 -7.219558e-02 -6.289303e-02 1.295833e-01 2.219353e-01 -1.835029e-01 -1.598582e-01 3.293679e-01 < Total dipole moment: 14 -1.366652e-01 1.732264e-02 -1.327673e-01 1.913233e-01 -3.473683e-01 4.402977e-02 -3.374610e-01 4.862954e-01 < Total dipole moment: 15 7.102283e-02 -1.704304e-03 -2.464446e-01 2.564802e-01 1.805221e-01 -4.331910e-03 -6.263997e-01 6.519077e-01 < Total dipole moment: 16 3.165919e-03 -1.227246e-02 -7.829106e-02 7.931031e-02 8.046965e-03 -3.119350e-02 -1.989961e-01 2.015868e-01 < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic dipole moment: 0 3.653470e-03 -8.856999e-03 -1.678510e-01 1.681242e-01 9.286197e-03 -2.251225e-02 -4.266348e-01 4.273292e-01 < Electronic dipole moment: 1 -5.084095e-02 5.019730e-03 -3.266069e-01 3.305784e-01 -1.292248e-01 1.275888e-02 -8.301521e-01 8.402466e-01 < Electronic dipole moment: 2 -2.532123e-01 8.372934e-02 -4.136981e-01 4.922126e-01 -6.436017e-01 2.128188e-01 -1.051516e+00 1.251080e+00 < Electronic dipole moment: 3 4.293807e-01 -1.274578e-01 -1.747171e-01 4.807696e-01 1.091377e+00 -3.239655e-01 -4.440867e-01 1.221995e+00 < Electronic dipole moment: 4 -1.298492e-01 2.716719e-02 -4.280684e-02 1.393961e-01 -3.300437e-01 6.905213e-02 -1.088042e-01 3.543097e-01 < Electronic dipole moment: 5 1.227681e-01 -4.330064e-02 -3.736446e-01 3.956731e-01 3.120455e-01 -1.100593e-01 -9.497100e-01 1.005701e+00 < Electronic dipole moment: 6 -2.805821e-01 7.209915e-02 -2.197617e-01 3.636204e-01 -7.131687e-01 1.832578e-01 -5.585787e-01 9.242311e-01 < Electronic dipole moment: 7 2.894138e-01 -8.706760e-02 -1.049145e-01 3.199190e-01 7.356166e-01 -2.213038e-01 -2.666660e-01 8.131531e-01 < Electronic dipole moment: 8 7.255976e-02 -3.690847e-02 -1.693298e-01 1.878823e-01 1.844286e-01 -9.381199e-02 -4.303936e-01 4.775492e-01 < Electronic dipole moment: 9 -1.439040e-01 2.425532e-02 5.710808e-02 1.567100e-01 -3.657677e-01 6.165089e-02 1.451543e-01 3.983172e-01 < Electronic dipole moment: 10 -8.535611e-02 2.555922e-02 -3.212146e-01 3.333433e-01 -2.169536e-01 6.496508e-02 -8.164462e-01 8.472743e-01 < Electronic dipole moment: 11 2.299351e-01 -7.130845e-02 -1.109298e-01 2.650669e-01 5.844368e-01 -1.812480e-01 -2.819555e-01 6.737330e-01 < Electronic dipole moment: 12 -1.520830e-01 1.991520e-02 1.160027e-01 1.923083e-01 -3.865565e-01 5.061941e-02 2.948496e-01 4.887991e-01 < Electronic dipole moment: 13 8.731605e-02 -7.219464e-02 -1.569069e-01 1.935354e-01 2.219353e-01 -1.835005e-01 -3.988176e-01 4.919179e-01 < Electronic dipole moment: 14 -1.366652e-01 1.732358e-02 -2.267812e-01 2.653435e-01 -3.473683e-01 4.403216e-02 -5.764204e-01 6.744361e-01 < Electronic dipole moment: 15 7.102283e-02 -1.703364e-03 -3.404584e-01 3.477917e-01 1.805221e-01 -4.329520e-03 -8.653592e-01 8.839986e-01 < Electronic dipole moment: 16 3.165919e-03 -1.227152e-02 -1.723049e-01 1.727704e-01 8.046965e-03 -3.119111e-02 -4.379555e-01 4.391386e-01 < < | from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Transition dipole moment: 0 -> 1 -9.043887e-02 -5.097990e-03 -3.432504e-01 3.550015e-01 -2.298727e-01 -1.295780e-02 -8.724557e-01 9.023239e-01 < Transition dipole moment: 0 -> 2 7.208451e-02 -1.084556e+00 -7.721899e-01 1.333317e+00 1.832206e-01 -2.756667e+00 -1.962711e+00 3.388956e+00 < Transition dipole moment: 0 -> 3 1.379831e+00 -6.537925e-02 1.930820e-01 1.394807e+00 3.507180e+00 -1.661775e-01 4.907655e-01 3.545247e+00 < Transition dipole moment: 0 -> 4 -1.986157e-01 -8.672263e-01 1.100982e+00 1.415518e+00 -5.048308e-01 -2.204270e+00 2.798419e+00 3.597889e+00 < Transition dipole moment: 0 -> 5 5.721174e-02 3.829646e-02 8.154687e-02 1.067225e-01 1.454178e-01 9.733991e-02 2.072715e-01 2.712616e-01 < Transition dipole moment: 0 -> 6 2.745879e-02 2.007818e-01 -3.996213e-02 2.065534e-01 6.979330e-02 5.103366e-01 -1.015736e-01 5.250065e-01 < Transition dipole moment: 0 -> 7 -3.383007e-03 5.798426e-02 -2.071767e-02 6.166718e-02 -8.598748e-03 1.473813e-01 -5.265907e-02 1.567424e-01 < Transition dipole moment: 0 -> 8 -9.183138e-02 4.573682e-02 6.599922e-02 1.219867e-01 -2.334121e-01 1.162514e-01 1.677533e-01 3.100593e-01 < Transition dipole moment: 0 -> 9 -8.037111e-02 5.379243e-02 -7.261327e-02 1.209373e-01 -2.042830e-01 1.367267e-01 -1.845646e-01 3.073920e-01 < Transition dipole moment: 0 -> 10 1.046724e-01 5.064136e-02 8.831120e-02 1.460128e-01 2.660508e-01 1.287175e-01 2.244647e-01 3.711275e-01 < Transition dipole moment: 0 -> 11 1.536000e-01 -6.303556e-02 9.582105e-02 1.916979e-01 3.904122e-01 -1.602205e-01 2.435529e-01 4.872477e-01 < Transition dipole moment: 0 -> 12 -4.495164e-04 -1.613047e-01 1.690224e-01 2.336407e-01 -1.142557e-03 -4.099957e-01 4.296121e-01 5.938554e-01 < Transition dipole moment: 0 -> 13 -1.994723e-02 8.941002e-02 8.449071e-02 1.246223e-01 -5.070082e-02 2.272577e-01 2.147540e-01 3.167584e-01 < Transition dipole moment: 0 -> 14 1.092568e-01 1.363796e-02 -4.748042e-03 1.102070e-01 2.777032e-01 3.466424e-02 -1.206832e-02 2.801184e-01 < Transition dipole moment: 0 -> 15 -5.038054e-04 -6.563147e-02 7.242342e-02 9.773891e-02 -1.280546e-03 -1.668186e-01 1.840820e-01 2.484276e-01 < Transition dipole moment: 0 -> 16 1.438943e-04 8.422507e-04 2.581282e-02 2.582696e-02 3.657428e-04 2.140788e-03 6.560967e-02 6.564560e-02 < < < ********** DONE: AM1-CIS ********** < < > Error in am1::Am1::DoSCF: SCF did not met convergence criterion. maxIterationsSCF=50 > > key value pairs: > backtrace: > ../src/molds(+0x2a18f) [0x55bb0559b18f] > ../src/molds(+0x2a302) [0x55bb0559b302] > ../src/molds(+0x1edc5) [0x55bb0558fdc5] > ../src/molds(+0xf2e3f) [0x55bb05663e3f] > ../src/molds(+0xf3628) [0x55bb05664628] > ../src/molds(+0x29292) [0x55bb0559a292] > /lib/x86_64-linux-gnu/libc.so.6(__libc_start_main+0xea) [0x7fd6c054ed0a] > ../src/molds(+0x2939a) [0x55bb0559a39a] < >>>>> The MolDS finished normally! <<<<< > >>>>> The MolDS finished abnormally.............. <<<<< MPI processes: 2 MKL_NUM_THREADS:4 OMP_NUM_THREADS:2 command: mpirun -np 2 ../src/molds ch4_am1_directCIS_singlet.in > temp.dat command: diff ch4_am1_directCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < < < < AM1-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.091021e+00 -2.968843e+01 < Energy of MO: 1 occ -5.045929e-01 -1.373078e+01 < Energy of MO: 2 occ -4.968724e-01 -1.352070e+01 < Energy of MO: 3 occ -4.882242e-01 -1.328536e+01 < Energy of MO: 4 unocc 1.720066e-01 4.680574e+00 < Energy of MO: 5 unocc 1.771610e-01 4.820834e+00 < Energy of MO: 6 unocc 1.811844e-01 4.930319e+00 < Energy of MO: 7 unocc 2.032598e-01 5.531026e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -6.727781e+00 -1.830737e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 7.568633e+00 2.059546e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): 3.653470e-03 -8.857940e-03 -7.383713e-02 7.445625e-02 9.286197e-03 -2.251464e-02 -1.876753e-01 1.892490e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 3.653470e-03 -8.856999e-03 -1.678510e-01 1.681242e-01 9.286197e-03 -2.251225e-02 -4.266348e-01 4.273292e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: 3.552714e-15 -9.401387e-07 9.401387e-02 9.401387e-02 9.030099e-15 -2.389595e-06 2.389595e-01 2.389595e-01 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.593341e-01 < Mulliken charge(SCF): 0 1 H 1.000000e+00 6.519643e-02 < Mulliken charge(SCF): 0 2 H 1.000000e+00 5.923261e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 7.034572e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 6.455932e-02 < < ********** DONE: AM1-SCF ********** < < < ********** START: AM1-CIS ********** < ----------- START: Calculation of the CIS matrix ----------- < ----------- DONE: Calculation of the CIS matrix ----------- < < ====== START: Direct-CIS ===== < < ====== DONE: Direct-CIS ===== < < < | i-th | e[a.u.] | e[eV] | dominant eigenvector coefficients (occ. -> vir.) | < Excitation energies: 1 3.281758e-01 8.930189e+00 7.312010e-01 (3 -> 4) < Excitation energies: 2 3.348846e-01 9.112746e+00 -6.869559e-01 (3 -> 7) < Excitation energies: 3 3.387710e-01 9.218502e+00 5.966166e-01 (2 -> 7) < Excitation energies: 4 3.420525e-01 9.307797e+00 5.307863e-01 (1 -> 7) < Excitation energies: 5 3.610106e-01 9.823678e+00 7.231368e-01 (3 -> 5) < Excitation energies: 6 3.670243e-01 9.987319e+00 6.996376e-01 (3 -> 6) < Excitation energies: 7 3.736238e-01 1.016690e+01 -6.895451e-01 (2 -> 6) < Excitation energies: 8 3.741886e-01 1.018227e+01 4.884078e-01 (2 -> 4) < Excitation energies: 9 3.847994e-01 1.047101e+01 5.901947e-01 (1 -> 5) < Excitation energies: 10 4.063327e-01 1.105696e+01 5.840880e-01 (3 -> 7) < Excitation energies: 11 4.120906e-01 1.121365e+01 5.475139e-01 (2 -> 7) < Excitation energies: 12 4.175249e-01 1.136152e+01 7.144372e-01 (1 -> 7) < Excitation energies: 13 9.454546e-01 2.572734e+01 9.897870e-01 (0 -> 4) < Excitation energies: 14 9.498775e-01 2.584769e+01 9.849174e-01 (0 -> 5) < Excitation energies: 15 9.538180e-01 2.595492e+01 9.892365e-01 (0 -> 6) < Excitation energies: 16 9.803069e-01 2.667572e+01 9.961526e-01 (0 -> 7) < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total dipole moment: 0 3.653470e-03 -8.857940e-03 -7.383713e-02 7.445625e-02 9.286197e-03 -2.251464e-02 -1.876753e-01 1.892490e-01 < Total dipole moment: 1 -5.084095e-02 5.018790e-03 -2.325930e-01 2.381376e-01 -1.292248e-01 1.275649e-02 -5.911926e-01 6.052855e-01 < Total dipole moment: 2 -2.532123e-01 8.372840e-02 -3.196842e-01 4.163231e-01 -6.436017e-01 2.128164e-01 -8.125564e-01 1.058188e+00 < Total dipole moment: 3 4.293807e-01 -1.274587e-01 -8.070324e-02 4.551116e-01 1.091377e+00 -3.239679e-01 -2.051272e-01 1.156779e+00 < Total dipole moment: 4 -1.298492e-01 2.716625e-02 5.120703e-02 1.422005e-01 -3.300437e-01 6.904974e-02 1.301553e-01 3.614376e-01 < Total dipole moment: 5 1.227681e-01 -4.330158e-02 -2.796307e-01 3.084483e-01 3.120455e-01 -1.100617e-01 -7.107505e-01 7.839976e-01 < Total dipole moment: 6 -2.805821e-01 7.209821e-02 -1.257478e-01 3.158116e-01 -7.131687e-01 1.832554e-01 -3.196192e-01 8.027132e-01 < Total dipole moment: 7 2.894138e-01 -8.706854e-02 -1.090060e-02 3.024237e-01 7.356166e-01 -2.213062e-01 -2.770656e-02 7.686845e-01 < Total dipole moment: 8 7.255976e-02 -3.690941e-02 -7.531596e-02 1.109041e-01 1.844286e-01 -9.381438e-02 -1.914341e-01 2.818901e-01 < Total dipole moment: 9 -1.439040e-01 2.425438e-02 1.511219e-01 2.100821e-01 -3.657677e-01 6.164850e-02 3.841138e-01 5.339756e-01 < Total dipole moment: 10 -8.535611e-02 2.555828e-02 -2.272007e-01 2.440473e-01 -2.169536e-01 6.496269e-02 -5.774868e-01 6.203064e-01 < Total dipole moment: 11 2.299351e-01 -7.130939e-02 -1.691595e-02 2.413324e-01 5.844368e-01 -1.812504e-01 -4.299607e-02 6.134058e-01 < Total dipole moment: 12 -1.520830e-01 1.991426e-02 2.100166e-01 2.600631e-01 -3.865565e-01 5.061702e-02 5.338091e-01 6.610145e-01 < Total dipole moment: 13 8.731605e-02 -7.219558e-02 -6.289303e-02 1.295833e-01 2.219353e-01 -1.835029e-01 -1.598582e-01 3.293679e-01 < Total dipole moment: 14 -1.366652e-01 1.732264e-02 -1.327673e-01 1.913233e-01 -3.473683e-01 4.402977e-02 -3.374610e-01 4.862954e-01 < Total dipole moment: 15 7.102283e-02 -1.704304e-03 -2.464446e-01 2.564802e-01 1.805221e-01 -4.331910e-03 -6.263997e-01 6.519077e-01 < Total dipole moment: 16 3.165919e-03 -1.227246e-02 -7.829106e-02 7.931031e-02 8.046965e-03 -3.119350e-02 -1.989961e-01 2.015868e-01 < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic dipole moment: 0 3.653470e-03 -8.856999e-03 -1.678510e-01 1.681242e-01 9.286197e-03 -2.251225e-02 -4.266348e-01 4.273292e-01 < Electronic dipole moment: 1 -5.084095e-02 5.019730e-03 -3.266069e-01 3.305784e-01 -1.292248e-01 1.275888e-02 -8.301521e-01 8.402466e-01 < Electronic dipole moment: 2 -2.532123e-01 8.372934e-02 -4.136981e-01 4.922126e-01 -6.436017e-01 2.128188e-01 -1.051516e+00 1.251080e+00 < Electronic dipole moment: 3 4.293807e-01 -1.274578e-01 -1.747171e-01 4.807696e-01 1.091377e+00 -3.239655e-01 -4.440867e-01 1.221995e+00 < Electronic dipole moment: 4 -1.298492e-01 2.716719e-02 -4.280684e-02 1.393961e-01 -3.300437e-01 6.905213e-02 -1.088042e-01 3.543097e-01 < Electronic dipole moment: 5 1.227681e-01 -4.330064e-02 -3.736446e-01 3.956731e-01 3.120455e-01 -1.100593e-01 -9.497100e-01 1.005701e+00 < Electronic dipole moment: 6 -2.805821e-01 7.209915e-02 -2.197617e-01 3.636204e-01 -7.131687e-01 1.832578e-01 -5.585787e-01 9.242311e-01 < Electronic dipole moment: 7 2.894138e-01 -8.706760e-02 -1.049145e-01 3.199190e-01 7.356166e-01 -2.213038e-01 -2.666660e-01 8.131531e-01 < Electronic dipole moment: 8 7.255976e-02 -3.690847e-02 -1.693298e-01 1.878823e-01 1.844286e-01 -9.381199e-02 -4.303936e-01 4.775492e-01 < Electronic dipole moment: 9 -1.439040e-01 2.425532e-02 5.710808e-02 1.567100e-01 -3.657677e-01 6.165089e-02 1.451543e-01 3.983172e-01 < Electronic dipole moment: 10 -8.535611e-02 2.555922e-02 -3.212146e-01 3.333433e-01 -2.169536e-01 6.496508e-02 -8.164462e-01 8.472743e-01 < Electronic dipole moment: 11 2.299351e-01 -7.130845e-02 -1.109298e-01 2.650669e-01 5.844368e-01 -1.812480e-01 -2.819555e-01 6.737330e-01 < Electronic dipole moment: 12 -1.520830e-01 1.991520e-02 1.160027e-01 1.923083e-01 -3.865565e-01 5.061941e-02 2.948496e-01 4.887991e-01 < Electronic dipole moment: 13 8.731605e-02 -7.219464e-02 -1.569069e-01 1.935354e-01 2.219353e-01 -1.835005e-01 -3.988176e-01 4.919179e-01 < Electronic dipole moment: 14 -1.366652e-01 1.732358e-02 -2.267812e-01 2.653435e-01 -3.473683e-01 4.403216e-02 -5.764204e-01 6.744361e-01 < Electronic dipole moment: 15 7.102283e-02 -1.703364e-03 -3.404584e-01 3.477917e-01 1.805221e-01 -4.329520e-03 -8.653592e-01 8.839986e-01 < Electronic dipole moment: 16 3.165919e-03 -1.227152e-02 -1.723049e-01 1.727704e-01 8.046965e-03 -3.119111e-02 -4.379555e-01 4.391386e-01 < < | from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Transition dipole moment: 0 -> 1 -9.043887e-02 -5.097990e-03 -3.432504e-01 3.550015e-01 -2.298727e-01 -1.295780e-02 -8.724557e-01 9.023239e-01 < Transition dipole moment: 0 -> 2 7.208451e-02 -1.084556e+00 -7.721899e-01 1.333317e+00 1.832206e-01 -2.756667e+00 -1.962711e+00 3.388956e+00 < Transition dipole moment: 0 -> 3 1.379831e+00 -6.537925e-02 1.930820e-01 1.394807e+00 3.507180e+00 -1.661775e-01 4.907655e-01 3.545247e+00 < Transition dipole moment: 0 -> 4 -1.986157e-01 -8.672263e-01 1.100982e+00 1.415518e+00 -5.048308e-01 -2.204270e+00 2.798419e+00 3.597889e+00 < Transition dipole moment: 0 -> 5 5.721174e-02 3.829646e-02 8.154687e-02 1.067225e-01 1.454178e-01 9.733991e-02 2.072715e-01 2.712616e-01 < Transition dipole moment: 0 -> 6 2.745879e-02 2.007818e-01 -3.996213e-02 2.065534e-01 6.979330e-02 5.103366e-01 -1.015736e-01 5.250065e-01 < Transition dipole moment: 0 -> 7 -3.383007e-03 5.798426e-02 -2.071767e-02 6.166718e-02 -8.598748e-03 1.473813e-01 -5.265907e-02 1.567424e-01 < Transition dipole moment: 0 -> 8 -9.183138e-02 4.573682e-02 6.599922e-02 1.219867e-01 -2.334121e-01 1.162514e-01 1.677533e-01 3.100593e-01 < Transition dipole moment: 0 -> 9 -8.037111e-02 5.379243e-02 -7.261327e-02 1.209373e-01 -2.042830e-01 1.367267e-01 -1.845646e-01 3.073920e-01 < Transition dipole moment: 0 -> 10 1.046724e-01 5.064136e-02 8.831120e-02 1.460128e-01 2.660508e-01 1.287175e-01 2.244647e-01 3.711275e-01 < Transition dipole moment: 0 -> 11 1.536000e-01 -6.303556e-02 9.582105e-02 1.916979e-01 3.904122e-01 -1.602205e-01 2.435529e-01 4.872477e-01 < Transition dipole moment: 0 -> 12 -4.495164e-04 -1.613047e-01 1.690224e-01 2.336407e-01 -1.142557e-03 -4.099957e-01 4.296121e-01 5.938554e-01 < Transition dipole moment: 0 -> 13 -1.994723e-02 8.941002e-02 8.449071e-02 1.246223e-01 -5.070082e-02 2.272577e-01 2.147540e-01 3.167584e-01 < Transition dipole moment: 0 -> 14 1.092568e-01 1.363796e-02 -4.748042e-03 1.102070e-01 2.777032e-01 3.466424e-02 -1.206832e-02 2.801184e-01 < Transition dipole moment: 0 -> 15 -5.038054e-04 -6.563147e-02 7.242342e-02 9.773891e-02 -1.280546e-03 -1.668186e-01 1.840820e-01 2.484276e-01 < Transition dipole moment: 0 -> 16 1.438943e-04 8.422507e-04 2.581282e-02 2.582696e-02 3.657428e-04 2.140788e-03 6.560967e-02 6.564560e-02 < < < ********** DONE: AM1-CIS ********** < < > Error in am1::Am1::DoSCF: SCF did not met convergence criterion. maxIterationsSCF=50 > > key value pairs: > backtrace: > ../src/molds(+0x2a18f) [0x5556aab7318f] > ../src/molds(+0x2a302) [0x5556aab73302] > ../src/molds(+0x1edc5) [0x5556aab67dc5] > ../src/molds(+0xf2e3f) [0x5556aac3be3f] > ../src/molds(+0xf3628) [0x5556aac3c628] > ../src/molds(+0x29292) [0x5556aab72292] > /lib/x86_64-linux-gnu/libc.so.6(__libc_start_main+0xea) [0x7ff2e9a26d0a] > ../src/molds(+0x2939a) [0x5556aab7239a] < >>>>> The MolDS finished normally! <<<<< > >>>>> The MolDS finished abnormally.............. <<<<< >>> C2H6 <<< MPI processes: 1 MKL_NUM_THREADS:1 OMP_NUM_THREADS:1 command: ../src/molds < c2h6_am1_directCIS_singlet.in > temp.dat command: diff c2h6_am1_directCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < < < < AM1-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.235274e+00 -3.361378e+01 < Energy of MO: 1 occ -8.656521e-01 -2.355578e+01 < Energy of MO: 2 occ -5.571086e-01 -1.515982e+01 < Energy of MO: 3 occ -5.516951e-01 -1.501251e+01 < Energy of MO: 4 occ -4.786097e-01 -1.302374e+01 < Energy of MO: 5 occ -4.379987e-01 -1.191865e+01 < Energy of MO: 6 occ -4.317765e-01 -1.174933e+01 < Energy of MO: 7 unocc 1.524682e-01 4.148904e+00 < Energy of MO: 8 unocc 1.566514e-01 4.262737e+00 < Energy of MO: 9 unocc 1.686441e-01 4.589075e+00 < Energy of MO: 10 unocc 1.840915e-01 5.009425e+00 < Energy of MO: 11 unocc 1.861133e-01 5.064440e+00 < Energy of MO: 12 unocc 1.890158e-01 5.143422e+00 < Energy of MO: 13 unocc 1.950754e-01 5.308314e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.246035e+01 -3.390661e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.193282e+01 5.968271e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -1.973992e-02 -3.318982e-02 -1.358145e-02 4.093513e-02 -5.017387e-02 -8.436013e-02 -3.452062e-02 1.040467e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 7.946997e-03 -2.185424e-02 5.629465e-04 2.326111e-02 2.019926e-02 -5.554795e-02 1.430867e-03 5.912387e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -2.768691e-02 -1.133558e-02 -1.414440e-02 3.309267e-02 -7.037313e-02 -2.881219e-02 -3.595149e-02 8.411319e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.164362e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.148242e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 7.497866e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 6.944802e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 7.030497e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 7.042951e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 7.029984e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 7.579942e-02 < < ********** DONE: AM1-SCF ********** < < < ********** START: AM1-CIS ********** < ----------- START: Calculation of the CIS matrix ----------- < ----------- DONE: Calculation of the CIS matrix ----------- < < ====== START: Direct-CIS ===== < < ====== DONE: Direct-CIS ===== < < < | i-th | e[a.u.] | e[eV] | dominant eigenvector coefficients (occ. -> vir.) | < Excitation energies: 1 2.909287e-01 7.916637e+00 7.073934e-01 (6 -> 7) < Excitation energies: 2 3.076112e-01 8.370594e+00 6.073493e-01 (6 -> 11) < Excitation energies: 3 3.114698e-01 8.475593e+00 5.187798e-01 (5 -> 11) < Excitation energies: 4 3.126557e-01 8.507863e+00 6.431109e-01 (6 -> 12) < Excitation energies: 5 3.179037e-01 8.650669e+00 5.941376e-01 (5 -> 13) < Excitation energies: 6 3.183356e-01 8.662423e+00 7.450356e-01 (6 -> 8) < Excitation energies: 7 3.240414e-01 8.817687e+00 6.157804e-01 (6 -> 9) < Excitation energies: 8 3.258245e-01 8.866208e+00 7.425220e-01 (5 -> 9) < Excitation energies: 9 3.279780e-01 8.924807e+00 5.153336e-01 (4 -> 11) < Excitation energies: 10 3.316432e-01 9.024543e+00 5.460825e-01 (5 -> 13) < Excitation energies: 11 3.426901e-01 9.325147e+00 -4.964969e-01 (5 -> 8) < Excitation energies: 12 3.447311e-01 9.380685e+00 5.709928e-01 (5 -> 10) < Excitation energies: 13 3.472216e-01 9.448458e+00 -4.827605e-01 (4 -> 7) < Excitation energies: 14 3.617887e-01 9.844851e+00 6.475202e-01 (5 -> 12) < Excitation energies: 15 3.643286e-01 9.913966e+00 8.032850e-01 (6 -> 13) < Excitation energies: 16 3.679833e-01 1.001341e+01 8.140227e-01 (4 -> 7) < Excitation energies: 17 3.757892e-01 1.022583e+01 7.783814e-01 (4 -> 8) < Excitation energies: 18 3.784491e-01 1.029821e+01 8.945274e-01 (4 -> 10) < Excitation energies: 19 3.823116e-01 1.040331e+01 -7.314139e-01 (4 -> 12) < Excitation energies: 20 3.928238e-01 1.068937e+01 -7.011664e-01 (4 -> 9) < Excitation energies: 21 4.089607e-01 1.112848e+01 8.027141e-01 (4 -> 13) < Excitation energies: 22 4.275110e-01 1.163326e+01 7.183329e-01 (3 -> 9) < Excitation energies: 23 4.326336e-01 1.177265e+01 7.219035e-01 (2 -> 9) < Excitation energies: 24 4.607696e-01 1.253828e+01 9.190976e-01 (3 -> 7) < Excitation energies: 25 4.644991e-01 1.263976e+01 7.505044e-01 (3 -> 8) < Excitation energies: 26 4.663036e-01 1.268887e+01 7.810952e-01 (2 -> 7) < Excitation energies: 27 4.715123e-01 1.283061e+01 8.793902e-01 (2 -> 8) < Excitation energies: 28 4.831798e-01 1.314810e+01 8.568970e-01 (3 -> 10) < Excitation energies: 29 4.870596e-01 1.325367e+01 6.561794e-01 (3 -> 12) < Excitation energies: 30 4.898240e-01 1.332890e+01 7.120339e-01 (2 -> 10) < Excitation energies: 31 4.946729e-01 1.346084e+01 5.871618e-01 (3 -> 11) < Excitation energies: 32 4.949313e-01 1.346787e+01 6.735259e-01 (2 -> 12) < Excitation energies: 33 5.002981e-01 1.361391e+01 5.511024e-01 (2 -> 11) < Excitation energies: 34 5.062215e-01 1.377510e+01 9.110930e-01 (3 -> 13) < Excitation energies: 35 5.094220e-01 1.386219e+01 7.971880e-01 (2 -> 13) < Excitation energies: 36 7.535736e-01 2.050595e+01 9.839449e-01 (1 -> 7) < Excitation energies: 37 7.563254e-01 2.058083e+01 9.756615e-01 (1 -> 8) < Excitation energies: 38 7.649023e-01 2.081422e+01 8.708885e-01 (1 -> 9) < Excitation energies: 39 7.833071e-01 2.131504e+01 9.180549e-01 (1 -> 10) < Excitation energies: 40 7.868532e-01 2.141154e+01 -6.447531e-01 (1 -> 12) < Excitation energies: 41 7.887883e-01 2.146419e+01 5.923362e-01 (1 -> 12) < Excitation energies: 42 8.042389e-01 2.188463e+01 8.842835e-01 (1 -> 13) < Excitation energies: 43 1.073255e+00 2.920498e+01 7.704429e-01 (0 -> 9) < Excitation energies: 44 1.118296e+00 3.043062e+01 9.864459e-01 (0 -> 7) < Excitation energies: 45 1.122720e+00 3.055102e+01 9.483079e-01 (0 -> 8) < Excitation energies: 46 1.142700e+00 3.109471e+01 9.230640e-01 (0 -> 10) < Excitation energies: 47 1.147489e+00 3.122502e+01 -7.912852e-01 (0 -> 12) < Excitation energies: 48 1.151917e+00 3.134551e+01 6.449559e-01 (0 -> 11) < Excitation energies: 49 1.166002e+00 3.172879e+01 9.140276e-01 (0 -> 13) < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total dipole moment: 0 -1.973992e-02 -3.318982e-02 -1.358145e-02 4.093513e-02 -5.017387e-02 -8.436013e-02 -3.452062e-02 1.040467e-01 < Total dipole moment: 1 -1.777069e-02 -3.356651e-02 -2.195851e-02 4.387122e-02 -4.516859e-02 -8.531757e-02 -5.581298e-02 1.115095e-01 < Total dipole moment: 2 -3.230792e-02 -8.476867e-02 5.261104e-02 1.048687e-01 -8.211856e-02 -2.154605e-01 1.337239e-01 2.665498e-01 < Total dipole moment: 3 -5.273642e-02 -6.055725e-02 2.536221e-02 8.421135e-02 -1.340426e-01 -1.539212e-01 6.446432e-02 2.140439e-01 < Total dipole moment: 4 9.404667e-02 4.027527e-02 -1.056279e-02 1.028516e-01 2.390429e-01 1.023695e-01 -2.684795e-02 2.614227e-01 < Total dipole moment: 5 -1.595088e-02 -2.851124e-02 -2.962184e-02 4.409960e-02 -4.054309e-02 -7.246836e-02 -7.529123e-02 1.120900e-01 < Total dipole moment: 6 6.064511e-02 -1.707884e-02 -4.948844e-04 6.300604e-02 1.541445e-01 -4.341010e-02 -1.257871e-03 1.601454e-01 < Total dipole moment: 7 -9.569216e-03 -3.141730e-02 -1.324329e-02 3.541188e-02 -2.432252e-02 -7.985483e-02 -3.366108e-02 9.000804e-02 < Total dipole moment: 8 -2.721155e-02 -4.356142e-02 1.022954e-02 5.237088e-02 -6.916488e-02 -1.107221e-01 2.600090e-02 1.331135e-01 < Total dipole moment: 9 -4.063606e-02 -6.907755e-02 3.139533e-02 8.607359e-02 -1.032866e-01 -1.755776e-01 7.979897e-02 2.187773e-01 < Total dipole moment: 10 8.052909e-03 5.570462e-03 -2.275683e-02 2.477403e-02 2.046846e-02 1.415871e-02 -5.784211e-02 6.296933e-02 < Total dipole moment: 11 -3.905903e-02 -5.424957e-02 -3.961347e-05 6.684778e-02 -9.927816e-02 -1.378887e-01 -1.006874e-04 1.699101e-01 < Total dipole moment: 12 1.419031e-03 -2.922162e-02 -2.599087e-02 3.913364e-02 3.606819e-03 -7.427396e-02 -6.606221e-02 9.946781e-02 < Total dipole moment: 13 -1.235558e-02 -3.424427e-02 -2.695566e-03 3.650475e-02 -3.140475e-02 -8.704028e-02 -6.851446e-03 9.278583e-02 < Total dipole moment: 14 7.457088e-02 4.366928e-02 -3.595095e-02 9.359644e-02 1.895403e-01 1.109963e-01 -9.137822e-02 2.378985e-01 < Total dipole moment: 15 9.152703e-03 -1.349763e-02 -1.420603e-02 2.162797e-02 2.326386e-02 -3.430757e-02 -3.610812e-02 5.497284e-02 < Total dipole moment: 16 -6.697317e-02 -5.952393e-02 -7.425213e-03 8.990905e-02 -1.702289e-01 -1.512948e-01 -1.887301e-02 2.285261e-01 < Total dipole moment: 17 -2.586765e-02 -5.426944e-02 -2.922327e-04 6.011982e-02 -6.574902e-02 -1.379392e-01 -7.427816e-04 1.528094e-01 < Total dipole moment: 18 -4.874661e-02 -8.038118e-02 -1.300367e-01 1.604585e-01 -1.239016e-01 -2.043086e-01 -3.305205e-01 4.078448e-01 < Total dipole moment: 19 7.469174e-02 5.461612e-02 3.091388e-03 9.258150e-02 1.898475e-01 1.388204e-01 7.857526e-03 2.353187e-01 < Total dipole moment: 20 -3.003004e-02 -6.506727e-02 2.992151e-02 7.765855e-02 -7.632876e-02 -1.653845e-01 7.605292e-02 1.973884e-01 < Total dipole moment: 21 9.279252e-03 1.768542e-02 -1.792051e-02 2.683325e-02 2.358551e-02 4.495185e-02 -4.554941e-02 6.820333e-02 < Total dipole moment: 22 -1.049362e-01 -9.055164e-02 3.451114e-02 1.428363e-01 -2.667212e-01 -2.301593e-01 8.771859e-02 3.630539e-01 < Total dipole moment: 23 -2.607826e-02 -5.154916e-02 1.990806e-02 6.110419e-02 -6.628433e-02 -1.310249e-01 5.060125e-02 1.553114e-01 < Total dipole moment: 24 -1.361243e-01 -6.912349e-02 -4.661616e-02 1.596275e-01 -3.459936e-01 -1.756944e-01 -1.184865e-01 4.057328e-01 < Total dipole moment: 25 -6.027966e-02 -4.673425e-02 -2.325546e-02 7.974048e-02 -1.532156e-01 -1.187866e-01 -5.910949e-02 2.026801e-01 < Total dipole moment: 26 -7.256789e-02 -4.182829e-02 -4.586432e-02 9.549471e-02 -1.844492e-01 -1.063169e-01 -1.165755e-01 2.427234e-01 < Total dipole moment: 27 -7.371507e-03 -2.607557e-02 -2.243799e-02 3.518150e-02 -1.873651e-02 -6.627749e-02 -5.703170e-02 8.942247e-02 < Total dipole moment: 28 -9.567417e-02 -8.271755e-02 -1.202463e-01 1.745134e-01 -2.431795e-01 -2.102471e-01 -3.056358e-01 4.435689e-01 < Total dipole moment: 29 9.193964e-03 1.149579e-02 -3.512604e-02 3.808570e-02 2.336873e-02 2.921939e-02 -8.928150e-02 9.680422e-02 < Total dipole moment: 30 -1.173714e-02 -2.366719e-02 -7.904184e-02 8.333972e-02 -2.983284e-02 -6.015601e-02 -2.009044e-01 2.118285e-01 < Total dipole moment: 31 -8.263718e-02 -7.619007e-02 5.077527e-02 1.233368e-01 -2.100428e-01 -1.936559e-01 1.290579e-01 3.134909e-01 < Total dipole moment: 32 4.764910e-02 3.806820e-02 -9.591504e-04 6.099627e-02 1.211120e-01 9.675973e-02 -2.437918e-03 1.550371e-01 < Total dipole moment: 33 -2.808943e-02 -3.850988e-02 2.913370e-02 5.586412e-02 -7.139623e-02 -9.788236e-02 7.405050e-02 1.419925e-01 < Total dipole moment: 34 -9.839609e-02 -3.813068e-02 -4.349447e-03 1.056156e-01 -2.500980e-01 -9.691853e-02 -1.105519e-02 2.684482e-01 < Total dipole moment: 35 -2.719831e-04 1.917482e-02 -1.335277e-02 2.336759e-02 -6.913123e-04 4.873754e-02 -3.393937e-02 5.939450e-02 < Total dipole moment: 36 -6.618780e-02 -5.901667e-02 -4.482670e-02 9.936411e-02 -1.682326e-01 -1.500055e-01 -1.139381e-01 2.525584e-01 < Total dipole moment: 37 7.230934e-03 -5.931059e-02 -1.894117e-02 6.268014e-02 1.837921e-02 -1.507525e-01 -4.814367e-02 1.593171e-01 < Total dipole moment: 38 5.881133e-03 -6.625221e-02 1.225202e-02 6.763176e-02 1.494835e-02 -1.683964e-01 3.114154e-02 1.719028e-01 < Total dipole moment: 39 -2.142801e-02 -8.444119e-02 -1.429995e-01 1.674465e-01 -5.446459e-02 -2.146281e-01 -3.634686e-01 4.256067e-01 < Total dipole moment: 40 4.479250e-02 -1.307812e-02 3.765153e-02 5.995867e-02 1.138512e-01 -3.324126e-02 9.570065e-02 1.523998e-01 < Total dipole moment: 41 3.493678e-02 -3.023587e-02 4.312713e-02 6.320392e-02 8.880047e-02 -7.685192e-02 1.096182e-01 1.606484e-01 < Total dipole moment: 42 1.942162e-02 3.144419e-03 -1.527617e-02 2.490880e-02 4.936485e-02 7.992318e-03 -3.882817e-02 6.331187e-02 < Total dipole moment: 43 -6.191780e-02 -9.196502e-02 1.395442e-02 1.117412e-01 -1.573794e-01 -2.337518e-01 3.546861e-02 2.840180e-01 < Total dipole moment: 44 -1.237321e-01 -7.724019e-02 -5.360251e-02 1.553992e-01 -3.144957e-01 -1.963250e-01 -1.362440e-01 3.949854e-01 < Total dipole moment: 45 -4.762755e-02 -7.620625e-02 -2.889265e-02 9.439577e-02 -1.210572e-01 -1.936970e-01 -7.343780e-02 2.399302e-01 < Total dipole moment: 46 -8.040640e-02 -1.051360e-01 -1.514983e-01 2.011728e-01 -2.043727e-01 -2.672291e-01 -3.850702e-01 5.113303e-01 < Total dipole moment: 47 6.067273e-02 3.751550e-02 2.501653e-03 7.137822e-02 1.542147e-01 9.535492e-02 6.358568e-03 1.814254e-01 < Total dipole moment: 48 -7.243912e-02 -9.931801e-02 4.660390e-02 1.314664e-01 -1.841219e-01 -2.524413e-01 1.184553e-01 3.341544e-01 < Total dipole moment: 49 -4.995493e-02 -2.357383e-02 -2.310891e-02 5.987689e-02 -1.269728e-01 -5.991870e-02 -5.873700e-02 1.521919e-01 < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic dipole moment: 0 7.946997e-03 -2.185424e-02 5.629465e-04 2.326111e-02 2.019926e-02 -5.554795e-02 1.430867e-03 5.912387e-02 < Electronic dipole moment: 1 9.916227e-03 -2.223093e-02 -7.814111e-03 2.556572e-02 2.520454e-02 -5.650539e-02 -1.986149e-02 6.498159e-02 < Electronic dipole moment: 2 -4.621008e-03 -7.343308e-02 6.675544e-02 9.934817e-02 -1.174543e-02 -1.866483e-01 1.696754e-01 2.525179e-01 < Electronic dipole moment: 3 -2.504950e-02 -4.922166e-02 3.950661e-02 6.790451e-02 -6.366950e-02 -1.251090e-01 1.004158e-01 1.725961e-01 < Electronic dipole moment: 4 1.217336e-01 5.161085e-02 3.581606e-03 1.322708e-01 3.094160e-01 1.311817e-01 9.103537e-03 3.361990e-01 < Electronic dipole moment: 5 1.173604e-02 -1.717566e-02 -1.547744e-02 2.592854e-02 2.983003e-02 -4.365618e-02 -3.933974e-02 6.590378e-02 < Electronic dipole moment: 6 8.833202e-02 -5.743260e-03 1.364952e-02 8.956473e-02 2.245177e-01 -1.459791e-02 3.469362e-02 2.276509e-01 < Electronic dipole moment: 7 1.811770e-02 -2.008172e-02 9.011157e-04 2.706175e-02 4.605060e-02 -5.104265e-02 2.290408e-03 6.878412e-02 < Electronic dipole moment: 8 4.753612e-04 -3.222584e-02 2.437394e-02 4.040816e-02 1.208248e-03 -8.190992e-02 6.195239e-02 1.027073e-01 < Electronic dipole moment: 9 -1.294915e-02 -5.774196e-02 4.553973e-02 7.467049e-02 -3.291347e-02 -1.467655e-01 1.157505e-01 1.897935e-01 < Electronic dipole moment: 10 3.573982e-02 1.690605e-02 -8.612430e-03 4.046385e-02 9.084158e-02 4.297089e-02 -2.189062e-02 1.028489e-01 < Electronic dipole moment: 11 -1.137211e-02 -4.291399e-02 1.410479e-02 4.658198e-02 -2.890503e-02 -1.090765e-01 3.585080e-02 1.183996e-01 < Electronic dipole moment: 12 2.910594e-02 -1.788603e-02 -1.184647e-02 3.615806e-02 7.397995e-02 -4.546177e-02 -3.011073e-02 9.190463e-02 < Electronic dipole moment: 13 1.533134e-02 -2.290869e-02 1.144884e-02 2.984851e-02 3.896837e-02 -5.822809e-02 2.910004e-02 7.586737e-02 < Electronic dipole moment: 14 1.022578e-01 5.500487e-02 -2.180655e-02 1.181428e-01 2.599134e-01 1.398085e-01 -5.542673e-02 3.002891e-01 < Electronic dipole moment: 15 3.683962e-02 -2.162049e-03 -6.162425e-05 3.690306e-02 9.363698e-02 -5.495382e-03 -1.566333e-04 9.379823e-02 < Electronic dipole moment: 16 -3.928626e-02 -4.818835e-02 6.719188e-03 6.253539e-02 -9.985574e-02 -1.224826e-01 1.707848e-02 1.589491e-01 < Electronic dipole moment: 17 1.819263e-03 -4.293386e-02 1.385217e-02 4.514985e-02 4.624106e-03 -1.091270e-01 3.520871e-02 1.147595e-01 < Electronic dipole moment: 18 -2.105970e-02 -6.904560e-02 -1.158923e-01 1.365351e-01 -5.352843e-02 -1.754964e-01 -2.945690e-01 3.470377e-01 < Electronic dipole moment: 19 1.023787e-01 6.595171e-02 1.723579e-02 1.229963e-01 2.602206e-01 1.676326e-01 4.380901e-02 3.126255e-01 < Electronic dipole moment: 20 -2.343128e-03 -5.373169e-02 4.406592e-02 6.952978e-02 -5.955638e-03 -1.365724e-01 1.120044e-01 1.767271e-01 < Electronic dipole moment: 21 3.696616e-02 2.902100e-02 -3.776113e-03 4.714843e-02 9.395864e-02 7.376404e-02 -9.597924e-03 1.198394e-01 < Electronic dipole moment: 22 -7.724928e-02 -7.921605e-02 4.865554e-02 1.208718e-01 -1.963481e-01 -2.013472e-01 1.236701e-01 3.072256e-01 < Electronic dipole moment: 23 1.608656e-03 -4.021357e-02 3.405246e-02 5.271896e-02 4.088797e-03 -1.022127e-01 8.655274e-02 1.339983e-01 < Electronic dipole moment: 24 -1.084374e-01 -5.778791e-02 -3.247176e-02 1.270926e-01 -2.756204e-01 -1.468822e-01 -8.253499e-02 3.230372e-01 < Electronic dipole moment: 25 -3.259274e-02 -3.539867e-02 -9.111057e-03 4.897309e-02 -8.284251e-02 -8.997446e-02 -2.315800e-02 1.244772e-01 < Electronic dipole moment: 26 -4.488097e-02 -3.049271e-02 -3.171992e-02 6.285110e-02 -1.140761e-01 -7.750475e-02 -8.062400e-02 1.597516e-01 < Electronic dipole moment: 27 2.031541e-02 -1.473998e-02 -8.293592e-03 2.643419e-02 5.163662e-02 -3.746531e-02 -2.108021e-02 6.718903e-02 < Electronic dipole moment: 28 -6.798725e-02 -7.138197e-02 -1.061019e-01 1.448284e-01 -1.728064e-01 -1.814349e-01 -2.696843e-01 3.681172e-01 < Electronic dipole moment: 29 3.688088e-02 2.283137e-02 -2.098164e-02 4.818402e-02 9.374186e-02 5.803158e-02 -5.333001e-02 1.224716e-01 < Electronic dipole moment: 30 1.594977e-02 -1.233161e-02 -6.489744e-02 6.795691e-02 4.054029e-02 -3.134383e-02 -1.649529e-01 1.727293e-01 < Electronic dipole moment: 31 -5.495027e-02 -6.485448e-02 6.491967e-02 1.069589e-01 -1.396697e-01 -1.648437e-01 1.650094e-01 2.718624e-01 < Electronic dipole moment: 32 7.533601e-02 4.940378e-02 1.318525e-02 9.104998e-02 1.914851e-01 1.255719e-01 3.351357e-02 2.314260e-01 < Electronic dipole moment: 33 -4.025214e-04 -2.717429e-02 4.327811e-02 5.110380e-02 -1.023108e-03 -6.907018e-02 1.100020e-01 1.298929e-01 < Electronic dipole moment: 34 -7.070918e-02 -2.679509e-02 9.794954e-03 7.624766e-02 -1.797248e-01 -6.810634e-02 2.489629e-02 1.938023e-01 < Electronic dipole moment: 35 2.741493e-02 3.051040e-02 7.916263e-04 4.102548e-02 6.968181e-02 7.754973e-02 2.012114e-03 1.042764e-01 < Electronic dipole moment: 36 -3.850089e-02 -4.768109e-02 -3.068230e-02 6.853618e-02 -9.785952e-02 -1.211933e-01 -7.798663e-02 1.742016e-01 < Electronic dipole moment: 37 3.491785e-02 -4.797501e-02 -4.796770e-03 5.953038e-02 8.875233e-02 -1.219403e-01 -1.219218e-02 1.513112e-01 < Electronic dipole moment: 38 3.356805e-02 -5.491663e-02 2.639642e-02 6.956595e-02 8.532148e-02 -1.395842e-01 6.709303e-02 1.768190e-01 < Electronic dipole moment: 39 6.258900e-03 -7.310561e-02 -1.288551e-01 1.482810e-01 1.590854e-02 -1.858160e-01 -3.275172e-01 3.768927e-01 < Electronic dipole moment: 40 7.247941e-02 -1.742533e-03 5.179593e-02 8.910174e-02 1.842243e-01 -4.429078e-03 1.316521e-01 2.264741e-01 < Electronic dipole moment: 41 6.262370e-02 -1.890028e-02 5.727153e-02 8.694237e-02 1.591736e-01 -4.803973e-02 1.455697e-01 2.209855e-01 < Electronic dipole moment: 42 4.710854e-02 1.448000e-02 -1.131772e-03 4.929671e-02 1.197380e-01 3.680450e-02 -2.876678e-03 1.252998e-01 < Electronic dipole moment: 43 -3.423089e-02 -8.062944e-02 2.809882e-02 9.199133e-02 -8.700627e-02 -2.049396e-01 7.142010e-02 2.338187e-01 < Electronic dipole moment: 44 -9.604520e-02 -6.590460e-02 -3.945811e-02 1.229839e-01 -2.441226e-01 -1.675128e-01 -1.002925e-01 3.125939e-01 < Electronic dipole moment: 45 -1.994064e-02 -6.487066e-02 -1.474825e-02 6.945029e-02 -5.068406e-02 -1.648848e-01 -3.748631e-02 1.765251e-01 < Electronic dipole moment: 46 -5.271949e-02 -9.380040e-02 -1.373539e-01 1.744819e-01 -1.339996e-01 -2.384169e-01 -3.491187e-01 4.434889e-01 < Electronic dipole moment: 47 8.835964e-02 4.885109e-02 1.664605e-02 1.023276e-01 2.245878e-01 1.241671e-01 4.231006e-02 2.600910e-01 < Electronic dipole moment: 48 -4.475220e-02 -8.798243e-02 6.074831e-02 1.159052e-01 -1.137488e-01 -2.236291e-01 1.544068e-01 2.946018e-01 < Electronic dipole moment: 49 -2.226801e-02 -1.223824e-02 -8.964510e-03 2.694441e-02 -5.659966e-02 -3.110652e-02 -2.278552e-02 6.848588e-02 < < | from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Transition dipole moment: 0 -> 1 -6.400540e-01 -2.929818e-01 -6.175995e-02 7.066270e-01 -1.626855e+00 -7.446857e-01 -1.569782e-01 1.796067e+00 < Transition dipole moment: 0 -> 2 7.721137e-02 1.176167e-01 1.418935e+00 1.425893e+00 1.962518e-01 2.989520e-01 3.606574e+00 3.624260e+00 < Transition dipole moment: 0 -> 3 3.114098e-01 1.276318e+00 -1.735116e-01 1.325168e+00 7.915250e-01 3.244078e+00 -4.410226e-01 3.368243e+00 < Transition dipole moment: 0 -> 4 9.497044e-02 2.198209e-01 1.478815e-01 2.814419e-01 2.413908e-01 5.587291e-01 3.758773e-01 7.153541e-01 < Transition dipole moment: 0 -> 5 1.048967e-03 6.578462e-02 -9.108403e-02 1.123611e-01 2.666208e-03 1.672078e-01 -2.315126e-01 2.855935e-01 < Transition dipole moment: 0 -> 6 4.900584e-02 1.430289e-02 -9.649647e-01 9.663141e-01 1.245604e-01 3.635432e-02 -2.452696e+00 2.456126e+00 < Transition dipole moment: 0 -> 7 2.441912e-01 -3.814962e-01 -6.113088e-01 7.608332e-01 6.206723e-01 -9.696668e-01 -1.553792e+00 1.933846e+00 < Transition dipole moment: 0 -> 8 9.532879e-01 -1.047424e+00 1.506164e-01 1.424269e+00 2.423017e+00 -2.662288e+00 3.828287e-01 3.620130e+00 < Transition dipole moment: 0 -> 9 1.426150e+00 3.311734e-01 -4.748450e-02 1.464866e+00 3.624912e+00 8.417589e-01 -1.206936e-01 3.723320e+00 < Transition dipole moment: 0 -> 10 1.682476e-04 -6.885925e-02 3.482639e-03 6.894747e-02 4.276429e-04 -1.750228e-01 8.851987e-03 1.752470e-01 < Transition dipole moment: 0 -> 11 -5.413737e-02 4.936624e-01 -4.934529e-02 4.990675e-01 -1.376035e-01 1.254765e+00 -1.254233e-01 1.268503e+00 < Transition dipole moment: 0 -> 12 1.534599e-02 -1.256306e-01 -1.739146e-02 1.277537e-01 3.900564e-02 -3.193211e-01 -4.420468e-02 3.247175e-01 < Transition dipole moment: 0 -> 13 -2.091193e-02 4.809075e-02 2.433686e-01 2.489544e-01 -5.315283e-02 1.222345e-01 6.185814e-01 6.327792e-01 < Transition dipole moment: 0 -> 14 4.077377e-03 3.049688e-02 -9.848838e-03 3.230610e-02 1.036366e-02 7.751536e-02 -2.503325e-02 8.211394e-02 < Transition dipole moment: 0 -> 15 -3.342084e-03 9.167687e-03 1.721328e-02 1.978669e-02 -8.494732e-03 2.330194e-02 4.375181e-02 5.029276e-02 < Transition dipole moment: 0 -> 16 -2.231654e-02 -1.476447e-02 -3.087363e-01 3.098937e-01 -5.672300e-02 -3.752755e-02 -7.847296e-01 7.876715e-01 < Transition dipole moment: 0 -> 17 -6.796796e-02 -3.470947e-01 3.087141e-02 3.550315e-01 -1.727574e-01 -8.822268e-01 7.846730e-02 9.024003e-01 < Transition dipole moment: 0 -> 18 -9.527331e-03 -5.010759e-02 -1.463096e-02 5.306228e-02 -2.421606e-02 -1.273608e-01 -3.718819e-02 1.348709e-01 < Transition dipole moment: 0 -> 19 2.319116e-03 5.685853e-03 -7.751830e-03 9.889291e-03 5.894605e-03 1.445200e-02 -1.970319e-02 2.513608e-02 < Transition dipole moment: 0 -> 20 1.050196e-01 -8.637560e-02 -2.220293e-02 1.377782e-01 2.669331e-01 -2.195449e-01 -5.643423e-02 3.501972e-01 < Transition dipole moment: 0 -> 21 4.088706e-03 4.601403e-03 3.226534e-04 6.163971e-03 1.039246e-02 1.169560e-02 8.201032e-04 1.566725e-02 < Transition dipole moment: 0 -> 22 -6.758914e-03 -1.087058e-03 -5.921263e-03 9.051296e-03 -1.717945e-02 -2.763026e-03 -1.505035e-02 2.300611e-02 < Transition dipole moment: 0 -> 23 -1.144387e-02 8.444055e-04 -1.294501e-03 1.154777e-02 -2.908743e-02 2.146265e-03 -3.290294e-03 2.935151e-02 < Transition dipole moment: 0 -> 24 -2.579466e-03 -3.252884e-04 1.185384e-02 1.213561e-02 -6.556349e-03 -8.268008e-04 3.012946e-02 3.084564e-02 < Transition dipole moment: 0 -> 25 -1.906876e-03 1.860542e-02 -2.413331e-02 3.053219e-02 -4.846796e-03 4.729026e-02 -6.134078e-02 7.760510e-02 < Transition dipole moment: 0 -> 26 -2.008223e-03 -3.532982e-04 1.224161e-02 1.241027e-02 -5.104395e-03 -8.979946e-04 3.111507e-02 3.154376e-02 < Transition dipole moment: 0 -> 27 2.831454e-03 1.888208e-02 -6.954067e-03 2.032017e-02 7.196840e-03 4.799347e-02 -1.767548e-02 5.164872e-02 < Transition dipole moment: 0 -> 28 2.006195e-01 -3.607624e-01 -9.243699e-02 4.230157e-01 5.099239e-01 -9.169667e-01 -2.349514e-01 1.075199e+00 < Transition dipole moment: 0 -> 29 2.019568e-02 -3.102171e-02 2.147913e-01 2.179576e-01 5.133232e-02 -7.884935e-02 5.459450e-01 5.539929e-01 < Transition dipole moment: 0 -> 30 -1.127456e-02 8.527577e-03 -7.078891e-01 7.080302e-01 -2.865707e-02 2.167494e-02 -1.799275e+00 1.799634e+00 < Transition dipole moment: 0 -> 31 -1.622658e-02 3.647969e-03 4.744388e-02 5.027456e-02 -4.124386e-02 9.272214e-03 1.205903e-01 1.277852e-01 < Transition dipole moment: 0 -> 32 -1.149223e-01 -3.516000e-01 -2.390948e-02 3.706769e-01 -2.921035e-01 -8.936781e-01 -6.077185e-02 9.421668e-01 < Transition dipole moment: 0 -> 33 -2.618737e-02 -6.943043e-02 4.301489e-02 8.577088e-02 -6.656167e-02 -1.764746e-01 1.093330e-01 2.180079e-01 < Transition dipole moment: 0 -> 34 7.660644e-04 -5.907424e-02 5.238046e-01 5.271258e-01 1.947142e-03 -1.501518e-01 1.331379e+00 1.339820e+00 < Transition dipole moment: 0 -> 35 3.886744e-02 7.294380e-01 2.198721e-02 7.308036e-01 9.879119e-02 1.854047e+00 5.588594e-02 1.857518e+00 < Transition dipole moment: 0 -> 36 6.171649e-03 -9.242576e-04 -1.956629e-03 6.540023e-03 1.568677e-02 -2.349229e-03 -4.973256e-03 1.662308e-02 < Transition dipole moment: 0 -> 37 8.289888e-03 1.557043e-03 -5.805620e-04 8.454802e-03 2.107080e-02 3.957611e-03 -1.475642e-03 2.148997e-02 < Transition dipole moment: 0 -> 38 -1.195852e-02 6.252219e-03 3.445357e-03 1.392720e-02 -3.039554e-02 1.589156e-02 8.757226e-03 3.539943e-02 < Transition dipole moment: 0 -> 39 -2.027176e-02 5.546224e-03 9.947303e-02 1.016690e-01 -5.152568e-02 1.409710e-02 2.528353e-01 2.584169e-01 < Transition dipole moment: 0 -> 40 -8.150317e-02 8.243138e-02 -5.051205e-03 1.160311e-01 -2.071604e-01 2.095197e-01 -1.283888e-02 2.949217e-01 < Transition dipole moment: 0 -> 41 -1.725424e-02 -2.687071e-02 -4.774481e-03 3.228838e-02 -4.385591e-02 -6.829855e-02 -1.213552e-02 8.206889e-02 < Transition dipole moment: 0 -> 42 8.340545e-01 -1.082609e-02 -7.355974e-04 8.341251e-01 2.119956e+00 -2.751718e-02 -1.869703e-03 2.120135e+00 < Transition dipole moment: 0 -> 43 7.419910e-01 -4.785632e-03 2.920739e-03 7.420122e-01 1.885953e+00 -1.216387e-02 7.423780e-03 1.886007e+00 < Transition dipole moment: 0 -> 44 -2.536728e-02 1.092977e-03 4.688422e-02 5.331814e-02 -6.447721e-02 2.778071e-03 1.191678e-01 1.355212e-01 < Transition dipole moment: 0 -> 45 -9.280534e-02 5.450481e-02 -4.157474e-03 1.077074e-01 -2.358877e-01 1.385374e-01 -1.056725e-02 2.737650e-01 < Transition dipole moment: 0 -> 46 9.920355e-03 -8.279666e-04 -2.568946e-03 1.028098e-02 2.521503e-02 -2.104482e-03 -6.529610e-03 2.613164e-02 < Transition dipole moment: 0 -> 47 4.894090e-02 5.841292e-04 -9.463395e-04 4.895353e-02 1.243954e-01 1.484709e-03 -2.405355e-03 1.244275e-01 < Transition dipole moment: 0 -> 48 7.958037e-01 -1.826545e-03 2.798764e-03 7.958108e-01 2.022732e+00 -4.642616e-03 7.113750e-03 2.022750e+00 < Transition dipole moment: 0 -> 49 -5.626166e-03 6.753032e-03 2.285646e-03 9.081925e-03 -1.430029e-02 1.716450e-02 5.809533e-03 2.308396e-02 < < < ********** DONE: AM1-CIS ********** < < > Error in am1::Am1::DoSCF: SCF did not met convergence criterion. maxIterationsSCF=50 > > key value pairs: > backtrace: > ../src/molds(+0x2a18f) [0x55c2abfbb18f] > ../src/molds(+0x2a302) [0x55c2abfbb302] > ../src/molds(+0x1edc5) [0x55c2abfafdc5] > ../src/molds(+0xf2e3f) [0x55c2ac083e3f] > ../src/molds(+0xf3628) [0x55c2ac084628] > ../src/molds(+0x29292) [0x55c2abfba292] > /lib/x86_64-linux-gnu/libc.so.6(__libc_start_main+0xea) [0x7fc86983ed0a] > ../src/molds(+0x2939a) [0x55c2abfba39a] < >>>>> The MolDS finished normally! <<<<< > >>>>> The MolDS finished abnormally.............. <<<<< MPI processes: 1 MKL_NUM_THREADS:2 OMP_NUM_THREADS:2 command: ../src/molds < c2h6_am1_directCIS_singlet.in > temp.dat command: diff c2h6_am1_directCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < < < < AM1-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.235274e+00 -3.361378e+01 < Energy of MO: 1 occ -8.656521e-01 -2.355578e+01 < Energy of MO: 2 occ -5.571086e-01 -1.515982e+01 < Energy of MO: 3 occ -5.516951e-01 -1.501251e+01 < Energy of MO: 4 occ -4.786097e-01 -1.302374e+01 < Energy of MO: 5 occ -4.379987e-01 -1.191865e+01 < Energy of MO: 6 occ -4.317765e-01 -1.174933e+01 < Energy of MO: 7 unocc 1.524682e-01 4.148904e+00 < Energy of MO: 8 unocc 1.566514e-01 4.262737e+00 < Energy of MO: 9 unocc 1.686441e-01 4.589075e+00 < Energy of MO: 10 unocc 1.840915e-01 5.009425e+00 < Energy of MO: 11 unocc 1.861133e-01 5.064440e+00 < Energy of MO: 12 unocc 1.890158e-01 5.143422e+00 < Energy of MO: 13 unocc 1.950754e-01 5.308314e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.246035e+01 -3.390661e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.193282e+01 5.968271e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -1.973992e-02 -3.318982e-02 -1.358145e-02 4.093513e-02 -5.017387e-02 -8.436013e-02 -3.452062e-02 1.040467e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 7.946997e-03 -2.185424e-02 5.629465e-04 2.326111e-02 2.019926e-02 -5.554795e-02 1.430867e-03 5.912387e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -2.768691e-02 -1.133558e-02 -1.414440e-02 3.309267e-02 -7.037313e-02 -2.881219e-02 -3.595149e-02 8.411319e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.164362e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.148242e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 7.497866e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 6.944802e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 7.030497e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 7.042951e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 7.029984e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 7.579942e-02 < < ********** DONE: AM1-SCF ********** < < < ********** START: AM1-CIS ********** < ----------- START: Calculation of the CIS matrix ----------- < ----------- DONE: Calculation of the CIS matrix ----------- < < ====== START: Direct-CIS ===== < < ====== DONE: Direct-CIS ===== < < < | i-th | e[a.u.] | e[eV] | dominant eigenvector coefficients (occ. -> vir.) | < Excitation energies: 1 2.909287e-01 7.916637e+00 7.073934e-01 (6 -> 7) < Excitation energies: 2 3.076112e-01 8.370594e+00 6.073493e-01 (6 -> 11) < Excitation energies: 3 3.114698e-01 8.475593e+00 5.187798e-01 (5 -> 11) < Excitation energies: 4 3.126557e-01 8.507863e+00 6.431109e-01 (6 -> 12) < Excitation energies: 5 3.179037e-01 8.650669e+00 5.941376e-01 (5 -> 13) < Excitation energies: 6 3.183356e-01 8.662423e+00 7.450356e-01 (6 -> 8) < Excitation energies: 7 3.240414e-01 8.817687e+00 6.157804e-01 (6 -> 9) < Excitation energies: 8 3.258245e-01 8.866208e+00 7.425220e-01 (5 -> 9) < Excitation energies: 9 3.279780e-01 8.924807e+00 5.153336e-01 (4 -> 11) < Excitation energies: 10 3.316432e-01 9.024543e+00 5.460825e-01 (5 -> 13) < Excitation energies: 11 3.426901e-01 9.325147e+00 -4.964969e-01 (5 -> 8) < Excitation energies: 12 3.447311e-01 9.380685e+00 5.709928e-01 (5 -> 10) < Excitation energies: 13 3.472216e-01 9.448458e+00 -4.827605e-01 (4 -> 7) < Excitation energies: 14 3.617887e-01 9.844851e+00 6.475202e-01 (5 -> 12) < Excitation energies: 15 3.643286e-01 9.913966e+00 8.032850e-01 (6 -> 13) < Excitation energies: 16 3.679833e-01 1.001341e+01 8.140227e-01 (4 -> 7) < Excitation energies: 17 3.757892e-01 1.022583e+01 7.783814e-01 (4 -> 8) < Excitation energies: 18 3.784491e-01 1.029821e+01 8.945274e-01 (4 -> 10) < Excitation energies: 19 3.823116e-01 1.040331e+01 -7.314139e-01 (4 -> 12) < Excitation energies: 20 3.928238e-01 1.068937e+01 -7.011664e-01 (4 -> 9) < Excitation energies: 21 4.089607e-01 1.112848e+01 8.027141e-01 (4 -> 13) < Excitation energies: 22 4.275110e-01 1.163326e+01 7.183329e-01 (3 -> 9) < Excitation energies: 23 4.326336e-01 1.177265e+01 7.219035e-01 (2 -> 9) < Excitation energies: 24 4.607696e-01 1.253828e+01 9.190976e-01 (3 -> 7) < Excitation energies: 25 4.644991e-01 1.263976e+01 7.505044e-01 (3 -> 8) < Excitation energies: 26 4.663036e-01 1.268887e+01 7.810952e-01 (2 -> 7) < Excitation energies: 27 4.715123e-01 1.283061e+01 8.793902e-01 (2 -> 8) < Excitation energies: 28 4.831798e-01 1.314810e+01 8.568970e-01 (3 -> 10) < Excitation energies: 29 4.870596e-01 1.325367e+01 6.561794e-01 (3 -> 12) < Excitation energies: 30 4.898240e-01 1.332890e+01 7.120339e-01 (2 -> 10) < Excitation energies: 31 4.946729e-01 1.346084e+01 5.871618e-01 (3 -> 11) < Excitation energies: 32 4.949313e-01 1.346787e+01 6.735259e-01 (2 -> 12) < Excitation energies: 33 5.002981e-01 1.361391e+01 5.511024e-01 (2 -> 11) < Excitation energies: 34 5.062215e-01 1.377510e+01 9.110930e-01 (3 -> 13) < Excitation energies: 35 5.094220e-01 1.386219e+01 7.971880e-01 (2 -> 13) < Excitation energies: 36 7.535736e-01 2.050595e+01 9.839449e-01 (1 -> 7) < Excitation energies: 37 7.563254e-01 2.058083e+01 9.756615e-01 (1 -> 8) < Excitation energies: 38 7.649023e-01 2.081422e+01 8.708885e-01 (1 -> 9) < Excitation energies: 39 7.833071e-01 2.131504e+01 9.180549e-01 (1 -> 10) < Excitation energies: 40 7.868532e-01 2.141154e+01 -6.447531e-01 (1 -> 12) < Excitation energies: 41 7.887883e-01 2.146419e+01 5.923362e-01 (1 -> 12) < Excitation energies: 42 8.042389e-01 2.188463e+01 8.842835e-01 (1 -> 13) < Excitation energies: 43 1.073255e+00 2.920498e+01 7.704429e-01 (0 -> 9) < Excitation energies: 44 1.118296e+00 3.043062e+01 9.864459e-01 (0 -> 7) < Excitation energies: 45 1.122720e+00 3.055102e+01 9.483079e-01 (0 -> 8) < Excitation energies: 46 1.142700e+00 3.109471e+01 9.230640e-01 (0 -> 10) < Excitation energies: 47 1.147489e+00 3.122502e+01 -7.912852e-01 (0 -> 12) < Excitation energies: 48 1.151917e+00 3.134551e+01 6.449559e-01 (0 -> 11) < Excitation energies: 49 1.166002e+00 3.172879e+01 9.140276e-01 (0 -> 13) < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total dipole moment: 0 -1.973992e-02 -3.318982e-02 -1.358145e-02 4.093513e-02 -5.017387e-02 -8.436013e-02 -3.452062e-02 1.040467e-01 < Total dipole moment: 1 -1.777069e-02 -3.356651e-02 -2.195851e-02 4.387122e-02 -4.516859e-02 -8.531757e-02 -5.581298e-02 1.115095e-01 < Total dipole moment: 2 -3.230792e-02 -8.476867e-02 5.261104e-02 1.048687e-01 -8.211856e-02 -2.154605e-01 1.337239e-01 2.665498e-01 < Total dipole moment: 3 -5.273642e-02 -6.055725e-02 2.536221e-02 8.421135e-02 -1.340426e-01 -1.539212e-01 6.446432e-02 2.140439e-01 < Total dipole moment: 4 9.404667e-02 4.027527e-02 -1.056279e-02 1.028516e-01 2.390429e-01 1.023695e-01 -2.684795e-02 2.614227e-01 < Total dipole moment: 5 -1.595088e-02 -2.851124e-02 -2.962184e-02 4.409960e-02 -4.054309e-02 -7.246836e-02 -7.529123e-02 1.120900e-01 < Total dipole moment: 6 6.064511e-02 -1.707884e-02 -4.948844e-04 6.300604e-02 1.541445e-01 -4.341010e-02 -1.257871e-03 1.601454e-01 < Total dipole moment: 7 -9.569216e-03 -3.141730e-02 -1.324329e-02 3.541188e-02 -2.432252e-02 -7.985483e-02 -3.366108e-02 9.000804e-02 < Total dipole moment: 8 -2.721155e-02 -4.356142e-02 1.022954e-02 5.237088e-02 -6.916488e-02 -1.107221e-01 2.600090e-02 1.331135e-01 < Total dipole moment: 9 -4.063606e-02 -6.907755e-02 3.139533e-02 8.607359e-02 -1.032866e-01 -1.755776e-01 7.979897e-02 2.187773e-01 < Total dipole moment: 10 8.052909e-03 5.570462e-03 -2.275683e-02 2.477403e-02 2.046846e-02 1.415871e-02 -5.784211e-02 6.296933e-02 < Total dipole moment: 11 -3.905903e-02 -5.424957e-02 -3.961347e-05 6.684778e-02 -9.927816e-02 -1.378887e-01 -1.006874e-04 1.699101e-01 < Total dipole moment: 12 1.419031e-03 -2.922162e-02 -2.599087e-02 3.913364e-02 3.606819e-03 -7.427396e-02 -6.606221e-02 9.946781e-02 < Total dipole moment: 13 -1.235558e-02 -3.424427e-02 -2.695566e-03 3.650475e-02 -3.140475e-02 -8.704028e-02 -6.851446e-03 9.278583e-02 < Total dipole moment: 14 7.457088e-02 4.366928e-02 -3.595095e-02 9.359644e-02 1.895403e-01 1.109963e-01 -9.137822e-02 2.378985e-01 < Total dipole moment: 15 9.152703e-03 -1.349763e-02 -1.420603e-02 2.162797e-02 2.326386e-02 -3.430757e-02 -3.610812e-02 5.497284e-02 < Total dipole moment: 16 -6.697317e-02 -5.952393e-02 -7.425213e-03 8.990905e-02 -1.702289e-01 -1.512948e-01 -1.887301e-02 2.285261e-01 < Total dipole moment: 17 -2.586765e-02 -5.426944e-02 -2.922327e-04 6.011982e-02 -6.574902e-02 -1.379392e-01 -7.427816e-04 1.528094e-01 < Total dipole moment: 18 -4.874661e-02 -8.038118e-02 -1.300367e-01 1.604585e-01 -1.239016e-01 -2.043086e-01 -3.305205e-01 4.078448e-01 < Total dipole moment: 19 7.469174e-02 5.461612e-02 3.091388e-03 9.258150e-02 1.898475e-01 1.388204e-01 7.857526e-03 2.353187e-01 < Total dipole moment: 20 -3.003004e-02 -6.506727e-02 2.992151e-02 7.765855e-02 -7.632876e-02 -1.653845e-01 7.605292e-02 1.973884e-01 < Total dipole moment: 21 9.279252e-03 1.768542e-02 -1.792051e-02 2.683325e-02 2.358551e-02 4.495185e-02 -4.554941e-02 6.820333e-02 < Total dipole moment: 22 -1.049362e-01 -9.055164e-02 3.451114e-02 1.428363e-01 -2.667212e-01 -2.301593e-01 8.771859e-02 3.630539e-01 < Total dipole moment: 23 -2.607826e-02 -5.154916e-02 1.990806e-02 6.110419e-02 -6.628433e-02 -1.310249e-01 5.060125e-02 1.553114e-01 < Total dipole moment: 24 -1.361243e-01 -6.912349e-02 -4.661616e-02 1.596275e-01 -3.459936e-01 -1.756944e-01 -1.184865e-01 4.057328e-01 < Total dipole moment: 25 -6.027966e-02 -4.673425e-02 -2.325546e-02 7.974048e-02 -1.532156e-01 -1.187866e-01 -5.910949e-02 2.026801e-01 < Total dipole moment: 26 -7.256789e-02 -4.182829e-02 -4.586432e-02 9.549471e-02 -1.844492e-01 -1.063169e-01 -1.165755e-01 2.427234e-01 < Total dipole moment: 27 -7.371507e-03 -2.607557e-02 -2.243799e-02 3.518150e-02 -1.873651e-02 -6.627749e-02 -5.703170e-02 8.942247e-02 < Total dipole moment: 28 -9.567417e-02 -8.271755e-02 -1.202463e-01 1.745134e-01 -2.431795e-01 -2.102471e-01 -3.056358e-01 4.435689e-01 < Total dipole moment: 29 9.193964e-03 1.149579e-02 -3.512604e-02 3.808570e-02 2.336873e-02 2.921939e-02 -8.928150e-02 9.680422e-02 < Total dipole moment: 30 -1.173714e-02 -2.366719e-02 -7.904184e-02 8.333972e-02 -2.983284e-02 -6.015601e-02 -2.009044e-01 2.118285e-01 < Total dipole moment: 31 -8.263718e-02 -7.619007e-02 5.077527e-02 1.233368e-01 -2.100428e-01 -1.936559e-01 1.290579e-01 3.134909e-01 < Total dipole moment: 32 4.764910e-02 3.806820e-02 -9.591504e-04 6.099627e-02 1.211120e-01 9.675973e-02 -2.437918e-03 1.550371e-01 < Total dipole moment: 33 -2.808943e-02 -3.850988e-02 2.913370e-02 5.586412e-02 -7.139623e-02 -9.788236e-02 7.405050e-02 1.419925e-01 < Total dipole moment: 34 -9.839609e-02 -3.813068e-02 -4.349447e-03 1.056156e-01 -2.500980e-01 -9.691853e-02 -1.105519e-02 2.684482e-01 < Total dipole moment: 35 -2.719831e-04 1.917482e-02 -1.335277e-02 2.336759e-02 -6.913123e-04 4.873754e-02 -3.393937e-02 5.939450e-02 < Total dipole moment: 36 -6.618780e-02 -5.901667e-02 -4.482670e-02 9.936411e-02 -1.682326e-01 -1.500055e-01 -1.139381e-01 2.525584e-01 < Total dipole moment: 37 7.230934e-03 -5.931059e-02 -1.894117e-02 6.268014e-02 1.837921e-02 -1.507525e-01 -4.814367e-02 1.593171e-01 < Total dipole moment: 38 5.881133e-03 -6.625221e-02 1.225202e-02 6.763176e-02 1.494835e-02 -1.683964e-01 3.114154e-02 1.719028e-01 < Total dipole moment: 39 -2.142801e-02 -8.444119e-02 -1.429995e-01 1.674465e-01 -5.446459e-02 -2.146281e-01 -3.634686e-01 4.256067e-01 < Total dipole moment: 40 4.479250e-02 -1.307812e-02 3.765153e-02 5.995867e-02 1.138512e-01 -3.324126e-02 9.570065e-02 1.523998e-01 < Total dipole moment: 41 3.493678e-02 -3.023587e-02 4.312713e-02 6.320392e-02 8.880047e-02 -7.685192e-02 1.096182e-01 1.606484e-01 < Total dipole moment: 42 1.942162e-02 3.144419e-03 -1.527617e-02 2.490880e-02 4.936485e-02 7.992318e-03 -3.882817e-02 6.331187e-02 < Total dipole moment: 43 -6.191780e-02 -9.196502e-02 1.395442e-02 1.117412e-01 -1.573794e-01 -2.337518e-01 3.546861e-02 2.840180e-01 < Total dipole moment: 44 -1.237321e-01 -7.724019e-02 -5.360251e-02 1.553992e-01 -3.144957e-01 -1.963250e-01 -1.362440e-01 3.949854e-01 < Total dipole moment: 45 -4.762755e-02 -7.620625e-02 -2.889265e-02 9.439577e-02 -1.210572e-01 -1.936970e-01 -7.343780e-02 2.399302e-01 < Total dipole moment: 46 -8.040640e-02 -1.051360e-01 -1.514983e-01 2.011728e-01 -2.043727e-01 -2.672291e-01 -3.850702e-01 5.113303e-01 < Total dipole moment: 47 6.067273e-02 3.751550e-02 2.501653e-03 7.137822e-02 1.542147e-01 9.535492e-02 6.358568e-03 1.814254e-01 < Total dipole moment: 48 -7.243912e-02 -9.931801e-02 4.660390e-02 1.314664e-01 -1.841219e-01 -2.524413e-01 1.184553e-01 3.341544e-01 < Total dipole moment: 49 -4.995493e-02 -2.357383e-02 -2.310891e-02 5.987689e-02 -1.269728e-01 -5.991870e-02 -5.873700e-02 1.521919e-01 < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic dipole moment: 0 7.946997e-03 -2.185424e-02 5.629465e-04 2.326111e-02 2.019926e-02 -5.554795e-02 1.430867e-03 5.912387e-02 < Electronic dipole moment: 1 9.916227e-03 -2.223093e-02 -7.814111e-03 2.556572e-02 2.520454e-02 -5.650539e-02 -1.986149e-02 6.498159e-02 < Electronic dipole moment: 2 -4.621008e-03 -7.343308e-02 6.675544e-02 9.934817e-02 -1.174543e-02 -1.866483e-01 1.696754e-01 2.525179e-01 < Electronic dipole moment: 3 -2.504950e-02 -4.922166e-02 3.950661e-02 6.790451e-02 -6.366950e-02 -1.251090e-01 1.004158e-01 1.725961e-01 < Electronic dipole moment: 4 1.217336e-01 5.161085e-02 3.581606e-03 1.322708e-01 3.094160e-01 1.311817e-01 9.103537e-03 3.361990e-01 < Electronic dipole moment: 5 1.173604e-02 -1.717566e-02 -1.547744e-02 2.592854e-02 2.983003e-02 -4.365618e-02 -3.933974e-02 6.590378e-02 < Electronic dipole moment: 6 8.833202e-02 -5.743260e-03 1.364952e-02 8.956473e-02 2.245177e-01 -1.459791e-02 3.469362e-02 2.276509e-01 < Electronic dipole moment: 7 1.811770e-02 -2.008172e-02 9.011157e-04 2.706175e-02 4.605060e-02 -5.104265e-02 2.290408e-03 6.878412e-02 < Electronic dipole moment: 8 4.753612e-04 -3.222584e-02 2.437394e-02 4.040816e-02 1.208248e-03 -8.190992e-02 6.195239e-02 1.027073e-01 < Electronic dipole moment: 9 -1.294915e-02 -5.774196e-02 4.553973e-02 7.467049e-02 -3.291347e-02 -1.467655e-01 1.157505e-01 1.897935e-01 < Electronic dipole moment: 10 3.573982e-02 1.690605e-02 -8.612430e-03 4.046385e-02 9.084158e-02 4.297089e-02 -2.189062e-02 1.028489e-01 < Electronic dipole moment: 11 -1.137211e-02 -4.291399e-02 1.410479e-02 4.658198e-02 -2.890503e-02 -1.090765e-01 3.585080e-02 1.183996e-01 < Electronic dipole moment: 12 2.910594e-02 -1.788603e-02 -1.184647e-02 3.615806e-02 7.397995e-02 -4.546177e-02 -3.011073e-02 9.190463e-02 < Electronic dipole moment: 13 1.533134e-02 -2.290869e-02 1.144884e-02 2.984851e-02 3.896837e-02 -5.822809e-02 2.910004e-02 7.586737e-02 < Electronic dipole moment: 14 1.022578e-01 5.500487e-02 -2.180655e-02 1.181428e-01 2.599134e-01 1.398085e-01 -5.542673e-02 3.002891e-01 < Electronic dipole moment: 15 3.683962e-02 -2.162049e-03 -6.162425e-05 3.690306e-02 9.363698e-02 -5.495382e-03 -1.566333e-04 9.379823e-02 < Electronic dipole moment: 16 -3.928626e-02 -4.818835e-02 6.719188e-03 6.253539e-02 -9.985574e-02 -1.224826e-01 1.707848e-02 1.589491e-01 < Electronic dipole moment: 17 1.819263e-03 -4.293386e-02 1.385217e-02 4.514985e-02 4.624106e-03 -1.091270e-01 3.520871e-02 1.147595e-01 < Electronic dipole moment: 18 -2.105970e-02 -6.904560e-02 -1.158923e-01 1.365351e-01 -5.352843e-02 -1.754964e-01 -2.945690e-01 3.470377e-01 < Electronic dipole moment: 19 1.023787e-01 6.595171e-02 1.723579e-02 1.229963e-01 2.602206e-01 1.676326e-01 4.380901e-02 3.126255e-01 < Electronic dipole moment: 20 -2.343128e-03 -5.373169e-02 4.406592e-02 6.952978e-02 -5.955638e-03 -1.365724e-01 1.120044e-01 1.767271e-01 < Electronic dipole moment: 21 3.696616e-02 2.902100e-02 -3.776113e-03 4.714843e-02 9.395864e-02 7.376404e-02 -9.597924e-03 1.198394e-01 < Electronic dipole moment: 22 -7.724928e-02 -7.921605e-02 4.865554e-02 1.208718e-01 -1.963481e-01 -2.013472e-01 1.236701e-01 3.072256e-01 < Electronic dipole moment: 23 1.608656e-03 -4.021357e-02 3.405246e-02 5.271896e-02 4.088797e-03 -1.022127e-01 8.655274e-02 1.339983e-01 < Electronic dipole moment: 24 -1.084374e-01 -5.778791e-02 -3.247176e-02 1.270926e-01 -2.756204e-01 -1.468822e-01 -8.253499e-02 3.230372e-01 < Electronic dipole moment: 25 -3.259274e-02 -3.539867e-02 -9.111057e-03 4.897309e-02 -8.284251e-02 -8.997446e-02 -2.315800e-02 1.244772e-01 < Electronic dipole moment: 26 -4.488097e-02 -3.049271e-02 -3.171992e-02 6.285110e-02 -1.140761e-01 -7.750475e-02 -8.062400e-02 1.597516e-01 < Electronic dipole moment: 27 2.031541e-02 -1.473998e-02 -8.293592e-03 2.643419e-02 5.163662e-02 -3.746531e-02 -2.108021e-02 6.718903e-02 < Electronic dipole moment: 28 -6.798725e-02 -7.138197e-02 -1.061019e-01 1.448284e-01 -1.728064e-01 -1.814349e-01 -2.696843e-01 3.681172e-01 < Electronic dipole moment: 29 3.688088e-02 2.283137e-02 -2.098164e-02 4.818402e-02 9.374186e-02 5.803158e-02 -5.333001e-02 1.224716e-01 < Electronic dipole moment: 30 1.594977e-02 -1.233161e-02 -6.489744e-02 6.795691e-02 4.054029e-02 -3.134383e-02 -1.649529e-01 1.727293e-01 < Electronic dipole moment: 31 -5.495027e-02 -6.485448e-02 6.491967e-02 1.069589e-01 -1.396697e-01 -1.648437e-01 1.650094e-01 2.718624e-01 < Electronic dipole moment: 32 7.533601e-02 4.940378e-02 1.318525e-02 9.104998e-02 1.914851e-01 1.255719e-01 3.351357e-02 2.314260e-01 < Electronic dipole moment: 33 -4.025214e-04 -2.717429e-02 4.327811e-02 5.110380e-02 -1.023108e-03 -6.907018e-02 1.100020e-01 1.298929e-01 < Electronic dipole moment: 34 -7.070918e-02 -2.679509e-02 9.794954e-03 7.624766e-02 -1.797248e-01 -6.810634e-02 2.489629e-02 1.938023e-01 < Electronic dipole moment: 35 2.741493e-02 3.051040e-02 7.916263e-04 4.102548e-02 6.968181e-02 7.754973e-02 2.012114e-03 1.042764e-01 < Electronic dipole moment: 36 -3.850089e-02 -4.768109e-02 -3.068230e-02 6.853618e-02 -9.785952e-02 -1.211933e-01 -7.798663e-02 1.742016e-01 < Electronic dipole moment: 37 3.491785e-02 -4.797501e-02 -4.796770e-03 5.953038e-02 8.875233e-02 -1.219403e-01 -1.219218e-02 1.513112e-01 < Electronic dipole moment: 38 3.356805e-02 -5.491663e-02 2.639642e-02 6.956595e-02 8.532148e-02 -1.395842e-01 6.709303e-02 1.768190e-01 < Electronic dipole moment: 39 6.258900e-03 -7.310561e-02 -1.288551e-01 1.482810e-01 1.590854e-02 -1.858160e-01 -3.275172e-01 3.768927e-01 < Electronic dipole moment: 40 7.247941e-02 -1.742533e-03 5.179593e-02 8.910174e-02 1.842243e-01 -4.429078e-03 1.316521e-01 2.264741e-01 < Electronic dipole moment: 41 6.262370e-02 -1.890028e-02 5.727153e-02 8.694237e-02 1.591736e-01 -4.803973e-02 1.455697e-01 2.209855e-01 < Electronic dipole moment: 42 4.710854e-02 1.448000e-02 -1.131772e-03 4.929671e-02 1.197380e-01 3.680450e-02 -2.876678e-03 1.252998e-01 < Electronic dipole moment: 43 -3.423089e-02 -8.062944e-02 2.809882e-02 9.199133e-02 -8.700627e-02 -2.049396e-01 7.142010e-02 2.338187e-01 < Electronic dipole moment: 44 -9.604520e-02 -6.590460e-02 -3.945811e-02 1.229839e-01 -2.441226e-01 -1.675128e-01 -1.002925e-01 3.125939e-01 < Electronic dipole moment: 45 -1.994064e-02 -6.487066e-02 -1.474825e-02 6.945029e-02 -5.068406e-02 -1.648848e-01 -3.748631e-02 1.765251e-01 < Electronic dipole moment: 46 -5.271949e-02 -9.380040e-02 -1.373539e-01 1.744819e-01 -1.339996e-01 -2.384169e-01 -3.491187e-01 4.434889e-01 < Electronic dipole moment: 47 8.835964e-02 4.885109e-02 1.664605e-02 1.023276e-01 2.245878e-01 1.241671e-01 4.231006e-02 2.600910e-01 < Electronic dipole moment: 48 -4.475220e-02 -8.798243e-02 6.074831e-02 1.159052e-01 -1.137488e-01 -2.236291e-01 1.544068e-01 2.946018e-01 < Electronic dipole moment: 49 -2.226801e-02 -1.223824e-02 -8.964510e-03 2.694441e-02 -5.659966e-02 -3.110652e-02 -2.278552e-02 6.848588e-02 < < | from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Transition dipole moment: 0 -> 1 -6.400540e-01 -2.929818e-01 -6.175995e-02 7.066270e-01 -1.626855e+00 -7.446857e-01 -1.569782e-01 1.796067e+00 < Transition dipole moment: 0 -> 2 7.721137e-02 1.176167e-01 1.418935e+00 1.425893e+00 1.962518e-01 2.989520e-01 3.606574e+00 3.624260e+00 < Transition dipole moment: 0 -> 3 3.114098e-01 1.276318e+00 -1.735116e-01 1.325168e+00 7.915250e-01 3.244078e+00 -4.410226e-01 3.368243e+00 < Transition dipole moment: 0 -> 4 9.497044e-02 2.198209e-01 1.478815e-01 2.814419e-01 2.413908e-01 5.587291e-01 3.758773e-01 7.153541e-01 < Transition dipole moment: 0 -> 5 1.048967e-03 6.578462e-02 -9.108403e-02 1.123611e-01 2.666208e-03 1.672078e-01 -2.315126e-01 2.855935e-01 < Transition dipole moment: 0 -> 6 4.900584e-02 1.430289e-02 -9.649647e-01 9.663141e-01 1.245604e-01 3.635432e-02 -2.452696e+00 2.456126e+00 < Transition dipole moment: 0 -> 7 2.441912e-01 -3.814962e-01 -6.113088e-01 7.608332e-01 6.206723e-01 -9.696668e-01 -1.553792e+00 1.933846e+00 < Transition dipole moment: 0 -> 8 9.532879e-01 -1.047424e+00 1.506164e-01 1.424269e+00 2.423017e+00 -2.662288e+00 3.828287e-01 3.620130e+00 < Transition dipole moment: 0 -> 9 1.426150e+00 3.311734e-01 -4.748450e-02 1.464866e+00 3.624912e+00 8.417589e-01 -1.206936e-01 3.723320e+00 < Transition dipole moment: 0 -> 10 1.682476e-04 -6.885925e-02 3.482639e-03 6.894747e-02 4.276429e-04 -1.750228e-01 8.851987e-03 1.752470e-01 < Transition dipole moment: 0 -> 11 -5.413737e-02 4.936624e-01 -4.934529e-02 4.990675e-01 -1.376035e-01 1.254765e+00 -1.254233e-01 1.268503e+00 < Transition dipole moment: 0 -> 12 1.534599e-02 -1.256306e-01 -1.739146e-02 1.277537e-01 3.900564e-02 -3.193211e-01 -4.420468e-02 3.247175e-01 < Transition dipole moment: 0 -> 13 -2.091193e-02 4.809075e-02 2.433686e-01 2.489544e-01 -5.315283e-02 1.222345e-01 6.185814e-01 6.327792e-01 < Transition dipole moment: 0 -> 14 4.077377e-03 3.049688e-02 -9.848838e-03 3.230610e-02 1.036366e-02 7.751536e-02 -2.503325e-02 8.211394e-02 < Transition dipole moment: 0 -> 15 -3.342084e-03 9.167687e-03 1.721328e-02 1.978669e-02 -8.494732e-03 2.330194e-02 4.375181e-02 5.029276e-02 < Transition dipole moment: 0 -> 16 -2.231654e-02 -1.476447e-02 -3.087363e-01 3.098937e-01 -5.672300e-02 -3.752755e-02 -7.847296e-01 7.876715e-01 < Transition dipole moment: 0 -> 17 -6.796796e-02 -3.470947e-01 3.087141e-02 3.550315e-01 -1.727574e-01 -8.822268e-01 7.846730e-02 9.024003e-01 < Transition dipole moment: 0 -> 18 -9.527331e-03 -5.010759e-02 -1.463096e-02 5.306228e-02 -2.421606e-02 -1.273608e-01 -3.718819e-02 1.348709e-01 < Transition dipole moment: 0 -> 19 2.319116e-03 5.685853e-03 -7.751830e-03 9.889291e-03 5.894605e-03 1.445200e-02 -1.970319e-02 2.513608e-02 < Transition dipole moment: 0 -> 20 1.050196e-01 -8.637560e-02 -2.220293e-02 1.377782e-01 2.669331e-01 -2.195449e-01 -5.643423e-02 3.501972e-01 < Transition dipole moment: 0 -> 21 4.088706e-03 4.601403e-03 3.226534e-04 6.163971e-03 1.039246e-02 1.169560e-02 8.201032e-04 1.566725e-02 < Transition dipole moment: 0 -> 22 -6.758914e-03 -1.087058e-03 -5.921263e-03 9.051296e-03 -1.717945e-02 -2.763026e-03 -1.505035e-02 2.300611e-02 < Transition dipole moment: 0 -> 23 -1.144387e-02 8.444055e-04 -1.294501e-03 1.154777e-02 -2.908743e-02 2.146265e-03 -3.290294e-03 2.935151e-02 < Transition dipole moment: 0 -> 24 -2.579466e-03 -3.252884e-04 1.185384e-02 1.213561e-02 -6.556349e-03 -8.268008e-04 3.012946e-02 3.084564e-02 < Transition dipole moment: 0 -> 25 -1.906876e-03 1.860542e-02 -2.413331e-02 3.053219e-02 -4.846796e-03 4.729026e-02 -6.134078e-02 7.760510e-02 < Transition dipole moment: 0 -> 26 -2.008223e-03 -3.532982e-04 1.224161e-02 1.241027e-02 -5.104395e-03 -8.979946e-04 3.111507e-02 3.154376e-02 < Transition dipole moment: 0 -> 27 2.831454e-03 1.888208e-02 -6.954067e-03 2.032017e-02 7.196840e-03 4.799347e-02 -1.767548e-02 5.164872e-02 < Transition dipole moment: 0 -> 28 2.006195e-01 -3.607624e-01 -9.243699e-02 4.230157e-01 5.099239e-01 -9.169667e-01 -2.349514e-01 1.075199e+00 < Transition dipole moment: 0 -> 29 2.019568e-02 -3.102171e-02 2.147913e-01 2.179576e-01 5.133232e-02 -7.884935e-02 5.459450e-01 5.539929e-01 < Transition dipole moment: 0 -> 30 -1.127456e-02 8.527577e-03 -7.078891e-01 7.080302e-01 -2.865707e-02 2.167494e-02 -1.799275e+00 1.799634e+00 < Transition dipole moment: 0 -> 31 -1.622658e-02 3.647969e-03 4.744388e-02 5.027456e-02 -4.124386e-02 9.272214e-03 1.205903e-01 1.277852e-01 < Transition dipole moment: 0 -> 32 -1.149223e-01 -3.516000e-01 -2.390948e-02 3.706769e-01 -2.921035e-01 -8.936781e-01 -6.077185e-02 9.421668e-01 < Transition dipole moment: 0 -> 33 -2.618737e-02 -6.943043e-02 4.301489e-02 8.577088e-02 -6.656167e-02 -1.764746e-01 1.093330e-01 2.180079e-01 < Transition dipole moment: 0 -> 34 7.660644e-04 -5.907424e-02 5.238046e-01 5.271258e-01 1.947142e-03 -1.501518e-01 1.331379e+00 1.339820e+00 < Transition dipole moment: 0 -> 35 3.886744e-02 7.294380e-01 2.198721e-02 7.308036e-01 9.879119e-02 1.854047e+00 5.588594e-02 1.857518e+00 < Transition dipole moment: 0 -> 36 6.171649e-03 -9.242576e-04 -1.956629e-03 6.540023e-03 1.568677e-02 -2.349229e-03 -4.973256e-03 1.662308e-02 < Transition dipole moment: 0 -> 37 8.289888e-03 1.557043e-03 -5.805620e-04 8.454802e-03 2.107080e-02 3.957611e-03 -1.475642e-03 2.148997e-02 < Transition dipole moment: 0 -> 38 -1.195852e-02 6.252219e-03 3.445357e-03 1.392720e-02 -3.039554e-02 1.589156e-02 8.757226e-03 3.539943e-02 < Transition dipole moment: 0 -> 39 -2.027176e-02 5.546224e-03 9.947303e-02 1.016690e-01 -5.152568e-02 1.409710e-02 2.528353e-01 2.584169e-01 < Transition dipole moment: 0 -> 40 -8.150317e-02 8.243138e-02 -5.051205e-03 1.160311e-01 -2.071604e-01 2.095197e-01 -1.283888e-02 2.949217e-01 < Transition dipole moment: 0 -> 41 -1.725424e-02 -2.687071e-02 -4.774481e-03 3.228838e-02 -4.385591e-02 -6.829855e-02 -1.213552e-02 8.206889e-02 < Transition dipole moment: 0 -> 42 8.340545e-01 -1.082609e-02 -7.355974e-04 8.341251e-01 2.119956e+00 -2.751718e-02 -1.869703e-03 2.120135e+00 < Transition dipole moment: 0 -> 43 7.419910e-01 -4.785632e-03 2.920739e-03 7.420122e-01 1.885953e+00 -1.216387e-02 7.423780e-03 1.886007e+00 < Transition dipole moment: 0 -> 44 -2.536728e-02 1.092977e-03 4.688422e-02 5.331814e-02 -6.447721e-02 2.778071e-03 1.191678e-01 1.355212e-01 < Transition dipole moment: 0 -> 45 -9.280534e-02 5.450481e-02 -4.157474e-03 1.077074e-01 -2.358877e-01 1.385374e-01 -1.056725e-02 2.737650e-01 < Transition dipole moment: 0 -> 46 9.920355e-03 -8.279666e-04 -2.568946e-03 1.028098e-02 2.521503e-02 -2.104482e-03 -6.529610e-03 2.613164e-02 < Transition dipole moment: 0 -> 47 4.894090e-02 5.841292e-04 -9.463395e-04 4.895353e-02 1.243954e-01 1.484709e-03 -2.405355e-03 1.244275e-01 < Transition dipole moment: 0 -> 48 7.958037e-01 -1.826545e-03 2.798764e-03 7.958108e-01 2.022732e+00 -4.642616e-03 7.113750e-03 2.022750e+00 < Transition dipole moment: 0 -> 49 -5.626166e-03 6.753032e-03 2.285646e-03 9.081925e-03 -1.430029e-02 1.716450e-02 5.809533e-03 2.308396e-02 < < < ********** DONE: AM1-CIS ********** < < > Error in am1::Am1::DoSCF: SCF did not met convergence criterion. maxIterationsSCF=50 > > key value pairs: > backtrace: > ../src/molds(+0x2a18f) [0x555ed003718f] > ../src/molds(+0x2a302) [0x555ed0037302] > ../src/molds(+0x1edc5) [0x555ed002bdc5] > ../src/molds(+0xf2e3f) [0x555ed00ffe3f] > ../src/molds(+0xf3628) [0x555ed0100628] > ../src/molds(+0x29292) [0x555ed0036292] > /lib/x86_64-linux-gnu/libc.so.6(__libc_start_main+0xea) [0x7ff5c1ae6d0a] > ../src/molds(+0x2939a) [0x555ed003639a] < >>>>> The MolDS finished normally! <<<<< > >>>>> The MolDS finished abnormally.............. <<<<< MPI processes: 2 MKL_NUM_THREADS:4 OMP_NUM_THREADS:2 command: mpirun -np 2 ../src/molds c2h6_am1_directCIS_singlet.in > temp.dat command: diff c2h6_am1_directCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < < < < AM1-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.235274e+00 -3.361378e+01 < Energy of MO: 1 occ -8.656521e-01 -2.355578e+01 < Energy of MO: 2 occ -5.571086e-01 -1.515982e+01 < Energy of MO: 3 occ -5.516951e-01 -1.501251e+01 < Energy of MO: 4 occ -4.786097e-01 -1.302374e+01 < Energy of MO: 5 occ -4.379987e-01 -1.191865e+01 < Energy of MO: 6 occ -4.317765e-01 -1.174933e+01 < Energy of MO: 7 unocc 1.524682e-01 4.148904e+00 < Energy of MO: 8 unocc 1.566514e-01 4.262737e+00 < Energy of MO: 9 unocc 1.686441e-01 4.589075e+00 < Energy of MO: 10 unocc 1.840915e-01 5.009425e+00 < Energy of MO: 11 unocc 1.861133e-01 5.064440e+00 < Energy of MO: 12 unocc 1.890158e-01 5.143422e+00 < Energy of MO: 13 unocc 1.950754e-01 5.308314e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.246035e+01 -3.390661e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.193282e+01 5.968271e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -1.973992e-02 -3.318982e-02 -1.358145e-02 4.093513e-02 -5.017387e-02 -8.436013e-02 -3.452062e-02 1.040467e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 7.946997e-03 -2.185424e-02 5.629465e-04 2.326111e-02 2.019926e-02 -5.554795e-02 1.430867e-03 5.912387e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -2.768691e-02 -1.133558e-02 -1.414440e-02 3.309267e-02 -7.037313e-02 -2.881219e-02 -3.595149e-02 8.411319e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.164362e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.148242e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 7.497866e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 6.944802e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 7.030497e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 7.042951e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 7.029984e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 7.579942e-02 < < ********** DONE: AM1-SCF ********** < < < ********** START: AM1-CIS ********** < ----------- START: Calculation of the CIS matrix ----------- < ----------- DONE: Calculation of the CIS matrix ----------- < < ====== START: Direct-CIS ===== < < ====== DONE: Direct-CIS ===== < < < | i-th | e[a.u.] | e[eV] | dominant eigenvector coefficients (occ. -> vir.) | < Excitation energies: 1 2.909287e-01 7.916637e+00 7.073934e-01 (6 -> 7) < Excitation energies: 2 3.076112e-01 8.370594e+00 6.073493e-01 (6 -> 11) < Excitation energies: 3 3.114698e-01 8.475593e+00 5.187798e-01 (5 -> 11) < Excitation energies: 4 3.126557e-01 8.507863e+00 6.431109e-01 (6 -> 12) < Excitation energies: 5 3.179037e-01 8.650669e+00 5.941376e-01 (5 -> 13) < Excitation energies: 6 3.183356e-01 8.662423e+00 7.450356e-01 (6 -> 8) < Excitation energies: 7 3.240414e-01 8.817687e+00 6.157804e-01 (6 -> 9) < Excitation energies: 8 3.258245e-01 8.866208e+00 7.425220e-01 (5 -> 9) < Excitation energies: 9 3.279780e-01 8.924807e+00 5.153336e-01 (4 -> 11) < Excitation energies: 10 3.316432e-01 9.024543e+00 5.460825e-01 (5 -> 13) < Excitation energies: 11 3.426901e-01 9.325147e+00 -4.964969e-01 (5 -> 8) < Excitation energies: 12 3.447311e-01 9.380685e+00 5.709928e-01 (5 -> 10) < Excitation energies: 13 3.472216e-01 9.448458e+00 -4.827605e-01 (4 -> 7) < Excitation energies: 14 3.617887e-01 9.844851e+00 6.475202e-01 (5 -> 12) < Excitation energies: 15 3.643286e-01 9.913966e+00 8.032850e-01 (6 -> 13) < Excitation energies: 16 3.679833e-01 1.001341e+01 8.140227e-01 (4 -> 7) < Excitation energies: 17 3.757892e-01 1.022583e+01 7.783814e-01 (4 -> 8) < Excitation energies: 18 3.784491e-01 1.029821e+01 8.945274e-01 (4 -> 10) < Excitation energies: 19 3.823116e-01 1.040331e+01 -7.314139e-01 (4 -> 12) < Excitation energies: 20 3.928238e-01 1.068937e+01 -7.011664e-01 (4 -> 9) < Excitation energies: 21 4.089607e-01 1.112848e+01 8.027141e-01 (4 -> 13) < Excitation energies: 22 4.275110e-01 1.163326e+01 7.183329e-01 (3 -> 9) < Excitation energies: 23 4.326336e-01 1.177265e+01 7.219035e-01 (2 -> 9) < Excitation energies: 24 4.607696e-01 1.253828e+01 9.190976e-01 (3 -> 7) < Excitation energies: 25 4.644991e-01 1.263976e+01 7.505044e-01 (3 -> 8) < Excitation energies: 26 4.663036e-01 1.268887e+01 7.810952e-01 (2 -> 7) < Excitation energies: 27 4.715123e-01 1.283061e+01 8.793902e-01 (2 -> 8) < Excitation energies: 28 4.831798e-01 1.314810e+01 8.568970e-01 (3 -> 10) < Excitation energies: 29 4.870596e-01 1.325367e+01 6.561794e-01 (3 -> 12) < Excitation energies: 30 4.898240e-01 1.332890e+01 7.120339e-01 (2 -> 10) < Excitation energies: 31 4.946729e-01 1.346084e+01 5.871618e-01 (3 -> 11) < Excitation energies: 32 4.949313e-01 1.346787e+01 6.735259e-01 (2 -> 12) < Excitation energies: 33 5.002981e-01 1.361391e+01 5.511024e-01 (2 -> 11) < Excitation energies: 34 5.062215e-01 1.377510e+01 9.110930e-01 (3 -> 13) < Excitation energies: 35 5.094220e-01 1.386219e+01 7.971880e-01 (2 -> 13) < Excitation energies: 36 7.535736e-01 2.050595e+01 9.839449e-01 (1 -> 7) < Excitation energies: 37 7.563254e-01 2.058083e+01 9.756615e-01 (1 -> 8) < Excitation energies: 38 7.649023e-01 2.081422e+01 8.708885e-01 (1 -> 9) < Excitation energies: 39 7.833071e-01 2.131504e+01 9.180549e-01 (1 -> 10) < Excitation energies: 40 7.868532e-01 2.141154e+01 -6.447531e-01 (1 -> 12) < Excitation energies: 41 7.887883e-01 2.146419e+01 5.923362e-01 (1 -> 12) < Excitation energies: 42 8.042389e-01 2.188463e+01 8.842835e-01 (1 -> 13) < Excitation energies: 43 1.073255e+00 2.920498e+01 7.704429e-01 (0 -> 9) < Excitation energies: 44 1.118296e+00 3.043062e+01 9.864459e-01 (0 -> 7) < Excitation energies: 45 1.122720e+00 3.055102e+01 9.483079e-01 (0 -> 8) < Excitation energies: 46 1.142700e+00 3.109471e+01 9.230640e-01 (0 -> 10) < Excitation energies: 47 1.147489e+00 3.122502e+01 -7.912852e-01 (0 -> 12) < Excitation energies: 48 1.151917e+00 3.134551e+01 6.449559e-01 (0 -> 11) < Excitation energies: 49 1.166002e+00 3.172879e+01 9.140276e-01 (0 -> 13) < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total dipole moment: 0 -1.973992e-02 -3.318982e-02 -1.358145e-02 4.093513e-02 -5.017387e-02 -8.436013e-02 -3.452062e-02 1.040467e-01 < Total dipole moment: 1 -1.777069e-02 -3.356651e-02 -2.195851e-02 4.387122e-02 -4.516859e-02 -8.531757e-02 -5.581298e-02 1.115095e-01 < Total dipole moment: 2 -3.230792e-02 -8.476867e-02 5.261104e-02 1.048687e-01 -8.211856e-02 -2.154605e-01 1.337239e-01 2.665498e-01 < Total dipole moment: 3 -5.273642e-02 -6.055725e-02 2.536221e-02 8.421135e-02 -1.340426e-01 -1.539212e-01 6.446432e-02 2.140439e-01 < Total dipole moment: 4 9.404667e-02 4.027527e-02 -1.056279e-02 1.028516e-01 2.390429e-01 1.023695e-01 -2.684795e-02 2.614227e-01 < Total dipole moment: 5 -1.595088e-02 -2.851124e-02 -2.962184e-02 4.409960e-02 -4.054309e-02 -7.246836e-02 -7.529123e-02 1.120900e-01 < Total dipole moment: 6 6.064511e-02 -1.707884e-02 -4.948844e-04 6.300604e-02 1.541445e-01 -4.341010e-02 -1.257871e-03 1.601454e-01 < Total dipole moment: 7 -9.569216e-03 -3.141730e-02 -1.324329e-02 3.541188e-02 -2.432252e-02 -7.985483e-02 -3.366108e-02 9.000804e-02 < Total dipole moment: 8 -2.721155e-02 -4.356142e-02 1.022954e-02 5.237088e-02 -6.916488e-02 -1.107221e-01 2.600090e-02 1.331135e-01 < Total dipole moment: 9 -4.063606e-02 -6.907755e-02 3.139533e-02 8.607359e-02 -1.032866e-01 -1.755776e-01 7.979897e-02 2.187773e-01 < Total dipole moment: 10 8.052909e-03 5.570462e-03 -2.275683e-02 2.477403e-02 2.046846e-02 1.415871e-02 -5.784211e-02 6.296933e-02 < Total dipole moment: 11 -3.905903e-02 -5.424957e-02 -3.961347e-05 6.684778e-02 -9.927816e-02 -1.378887e-01 -1.006874e-04 1.699101e-01 < Total dipole moment: 12 1.419031e-03 -2.922162e-02 -2.599087e-02 3.913364e-02 3.606819e-03 -7.427396e-02 -6.606221e-02 9.946781e-02 < Total dipole moment: 13 -1.235558e-02 -3.424427e-02 -2.695566e-03 3.650475e-02 -3.140475e-02 -8.704028e-02 -6.851446e-03 9.278583e-02 < Total dipole moment: 14 7.457088e-02 4.366928e-02 -3.595095e-02 9.359644e-02 1.895403e-01 1.109963e-01 -9.137822e-02 2.378985e-01 < Total dipole moment: 15 9.152703e-03 -1.349763e-02 -1.420603e-02 2.162797e-02 2.326386e-02 -3.430757e-02 -3.610812e-02 5.497284e-02 < Total dipole moment: 16 -6.697317e-02 -5.952393e-02 -7.425213e-03 8.990905e-02 -1.702289e-01 -1.512948e-01 -1.887301e-02 2.285261e-01 < Total dipole moment: 17 -2.586765e-02 -5.426944e-02 -2.922327e-04 6.011982e-02 -6.574902e-02 -1.379392e-01 -7.427816e-04 1.528094e-01 < Total dipole moment: 18 -4.874661e-02 -8.038118e-02 -1.300367e-01 1.604585e-01 -1.239016e-01 -2.043086e-01 -3.305205e-01 4.078448e-01 < Total dipole moment: 19 7.469174e-02 5.461612e-02 3.091388e-03 9.258150e-02 1.898475e-01 1.388204e-01 7.857526e-03 2.353187e-01 < Total dipole moment: 20 -3.003004e-02 -6.506727e-02 2.992151e-02 7.765855e-02 -7.632876e-02 -1.653845e-01 7.605292e-02 1.973884e-01 < Total dipole moment: 21 9.279252e-03 1.768542e-02 -1.792051e-02 2.683325e-02 2.358551e-02 4.495185e-02 -4.554941e-02 6.820333e-02 < Total dipole moment: 22 -1.049362e-01 -9.055164e-02 3.451114e-02 1.428363e-01 -2.667212e-01 -2.301593e-01 8.771859e-02 3.630539e-01 < Total dipole moment: 23 -2.607826e-02 -5.154916e-02 1.990806e-02 6.110419e-02 -6.628433e-02 -1.310249e-01 5.060125e-02 1.553114e-01 < Total dipole moment: 24 -1.361243e-01 -6.912349e-02 -4.661616e-02 1.596275e-01 -3.459936e-01 -1.756944e-01 -1.184865e-01 4.057328e-01 < Total dipole moment: 25 -6.027966e-02 -4.673425e-02 -2.325546e-02 7.974048e-02 -1.532156e-01 -1.187866e-01 -5.910949e-02 2.026801e-01 < Total dipole moment: 26 -7.256789e-02 -4.182829e-02 -4.586432e-02 9.549471e-02 -1.844492e-01 -1.063169e-01 -1.165755e-01 2.427234e-01 < Total dipole moment: 27 -7.371507e-03 -2.607557e-02 -2.243799e-02 3.518150e-02 -1.873651e-02 -6.627749e-02 -5.703170e-02 8.942247e-02 < Total dipole moment: 28 -9.567417e-02 -8.271755e-02 -1.202463e-01 1.745134e-01 -2.431795e-01 -2.102471e-01 -3.056358e-01 4.435689e-01 < Total dipole moment: 29 9.193964e-03 1.149579e-02 -3.512604e-02 3.808570e-02 2.336873e-02 2.921939e-02 -8.928150e-02 9.680422e-02 < Total dipole moment: 30 -1.173714e-02 -2.366719e-02 -7.904184e-02 8.333972e-02 -2.983284e-02 -6.015601e-02 -2.009044e-01 2.118285e-01 < Total dipole moment: 31 -8.263718e-02 -7.619007e-02 5.077527e-02 1.233368e-01 -2.100428e-01 -1.936559e-01 1.290579e-01 3.134909e-01 < Total dipole moment: 32 4.764910e-02 3.806820e-02 -9.591504e-04 6.099627e-02 1.211120e-01 9.675973e-02 -2.437918e-03 1.550371e-01 < Total dipole moment: 33 -2.808943e-02 -3.850988e-02 2.913370e-02 5.586412e-02 -7.139623e-02 -9.788236e-02 7.405050e-02 1.419925e-01 < Total dipole moment: 34 -9.839609e-02 -3.813068e-02 -4.349447e-03 1.056156e-01 -2.500980e-01 -9.691853e-02 -1.105519e-02 2.684482e-01 < Total dipole moment: 35 -2.719831e-04 1.917482e-02 -1.335277e-02 2.336759e-02 -6.913123e-04 4.873754e-02 -3.393937e-02 5.939450e-02 < Total dipole moment: 36 -6.618780e-02 -5.901667e-02 -4.482670e-02 9.936411e-02 -1.682326e-01 -1.500055e-01 -1.139381e-01 2.525584e-01 < Total dipole moment: 37 7.230934e-03 -5.931059e-02 -1.894117e-02 6.268014e-02 1.837921e-02 -1.507525e-01 -4.814367e-02 1.593171e-01 < Total dipole moment: 38 5.881133e-03 -6.625221e-02 1.225202e-02 6.763176e-02 1.494835e-02 -1.683964e-01 3.114154e-02 1.719028e-01 < Total dipole moment: 39 -2.142801e-02 -8.444119e-02 -1.429995e-01 1.674465e-01 -5.446459e-02 -2.146281e-01 -3.634686e-01 4.256067e-01 < Total dipole moment: 40 4.479250e-02 -1.307812e-02 3.765153e-02 5.995867e-02 1.138512e-01 -3.324126e-02 9.570065e-02 1.523998e-01 < Total dipole moment: 41 3.493678e-02 -3.023587e-02 4.312713e-02 6.320392e-02 8.880047e-02 -7.685192e-02 1.096182e-01 1.606484e-01 < Total dipole moment: 42 1.942162e-02 3.144419e-03 -1.527617e-02 2.490880e-02 4.936485e-02 7.992318e-03 -3.882817e-02 6.331187e-02 < Total dipole moment: 43 -6.191780e-02 -9.196502e-02 1.395442e-02 1.117412e-01 -1.573794e-01 -2.337518e-01 3.546861e-02 2.840180e-01 < Total dipole moment: 44 -1.237321e-01 -7.724019e-02 -5.360251e-02 1.553992e-01 -3.144957e-01 -1.963250e-01 -1.362440e-01 3.949854e-01 < Total dipole moment: 45 -4.762755e-02 -7.620625e-02 -2.889265e-02 9.439577e-02 -1.210572e-01 -1.936970e-01 -7.343780e-02 2.399302e-01 < Total dipole moment: 46 -8.040640e-02 -1.051360e-01 -1.514983e-01 2.011728e-01 -2.043727e-01 -2.672291e-01 -3.850702e-01 5.113303e-01 < Total dipole moment: 47 6.067273e-02 3.751550e-02 2.501653e-03 7.137822e-02 1.542147e-01 9.535492e-02 6.358568e-03 1.814254e-01 < Total dipole moment: 48 -7.243912e-02 -9.931801e-02 4.660390e-02 1.314664e-01 -1.841219e-01 -2.524413e-01 1.184553e-01 3.341544e-01 < Total dipole moment: 49 -4.995493e-02 -2.357383e-02 -2.310891e-02 5.987689e-02 -1.269728e-01 -5.991870e-02 -5.873700e-02 1.521919e-01 < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic dipole moment: 0 7.946997e-03 -2.185424e-02 5.629465e-04 2.326111e-02 2.019926e-02 -5.554795e-02 1.430867e-03 5.912387e-02 < Electronic dipole moment: 1 9.916227e-03 -2.223093e-02 -7.814111e-03 2.556572e-02 2.520454e-02 -5.650539e-02 -1.986149e-02 6.498159e-02 < Electronic dipole moment: 2 -4.621008e-03 -7.343308e-02 6.675544e-02 9.934817e-02 -1.174543e-02 -1.866483e-01 1.696754e-01 2.525179e-01 < Electronic dipole moment: 3 -2.504950e-02 -4.922166e-02 3.950661e-02 6.790451e-02 -6.366950e-02 -1.251090e-01 1.004158e-01 1.725961e-01 < Electronic dipole moment: 4 1.217336e-01 5.161085e-02 3.581606e-03 1.322708e-01 3.094160e-01 1.311817e-01 9.103537e-03 3.361990e-01 < Electronic dipole moment: 5 1.173604e-02 -1.717566e-02 -1.547744e-02 2.592854e-02 2.983003e-02 -4.365618e-02 -3.933974e-02 6.590378e-02 < Electronic dipole moment: 6 8.833202e-02 -5.743260e-03 1.364952e-02 8.956473e-02 2.245177e-01 -1.459791e-02 3.469362e-02 2.276509e-01 < Electronic dipole moment: 7 1.811770e-02 -2.008172e-02 9.011157e-04 2.706175e-02 4.605060e-02 -5.104265e-02 2.290408e-03 6.878412e-02 < Electronic dipole moment: 8 4.753612e-04 -3.222584e-02 2.437394e-02 4.040816e-02 1.208248e-03 -8.190992e-02 6.195239e-02 1.027073e-01 < Electronic dipole moment: 9 -1.294915e-02 -5.774196e-02 4.553973e-02 7.467049e-02 -3.291347e-02 -1.467655e-01 1.157505e-01 1.897935e-01 < Electronic dipole moment: 10 3.573982e-02 1.690605e-02 -8.612430e-03 4.046385e-02 9.084158e-02 4.297089e-02 -2.189062e-02 1.028489e-01 < Electronic dipole moment: 11 -1.137211e-02 -4.291399e-02 1.410479e-02 4.658198e-02 -2.890503e-02 -1.090765e-01 3.585080e-02 1.183996e-01 < Electronic dipole moment: 12 2.910594e-02 -1.788603e-02 -1.184647e-02 3.615806e-02 7.397995e-02 -4.546177e-02 -3.011073e-02 9.190463e-02 < Electronic dipole moment: 13 1.533134e-02 -2.290869e-02 1.144884e-02 2.984851e-02 3.896837e-02 -5.822809e-02 2.910004e-02 7.586737e-02 < Electronic dipole moment: 14 1.022578e-01 5.500487e-02 -2.180655e-02 1.181428e-01 2.599134e-01 1.398085e-01 -5.542673e-02 3.002891e-01 < Electronic dipole moment: 15 3.683962e-02 -2.162049e-03 -6.162425e-05 3.690306e-02 9.363698e-02 -5.495382e-03 -1.566333e-04 9.379823e-02 < Electronic dipole moment: 16 -3.928626e-02 -4.818835e-02 6.719188e-03 6.253539e-02 -9.985574e-02 -1.224826e-01 1.707848e-02 1.589491e-01 < Electronic dipole moment: 17 1.819263e-03 -4.293386e-02 1.385217e-02 4.514985e-02 4.624106e-03 -1.091270e-01 3.520871e-02 1.147595e-01 < Electronic dipole moment: 18 -2.105970e-02 -6.904560e-02 -1.158923e-01 1.365351e-01 -5.352843e-02 -1.754964e-01 -2.945690e-01 3.470377e-01 < Electronic dipole moment: 19 1.023787e-01 6.595171e-02 1.723579e-02 1.229963e-01 2.602206e-01 1.676326e-01 4.380901e-02 3.126255e-01 < Electronic dipole moment: 20 -2.343128e-03 -5.373169e-02 4.406592e-02 6.952978e-02 -5.955638e-03 -1.365724e-01 1.120044e-01 1.767271e-01 < Electronic dipole moment: 21 3.696616e-02 2.902100e-02 -3.776113e-03 4.714843e-02 9.395864e-02 7.376404e-02 -9.597924e-03 1.198394e-01 < Electronic dipole moment: 22 -7.724928e-02 -7.921605e-02 4.865554e-02 1.208718e-01 -1.963481e-01 -2.013472e-01 1.236701e-01 3.072256e-01 < Electronic dipole moment: 23 1.608656e-03 -4.021357e-02 3.405246e-02 5.271896e-02 4.088797e-03 -1.022127e-01 8.655274e-02 1.339983e-01 < Electronic dipole moment: 24 -1.084374e-01 -5.778791e-02 -3.247176e-02 1.270926e-01 -2.756204e-01 -1.468822e-01 -8.253499e-02 3.230372e-01 < Electronic dipole moment: 25 -3.259274e-02 -3.539867e-02 -9.111057e-03 4.897309e-02 -8.284251e-02 -8.997446e-02 -2.315800e-02 1.244772e-01 < Electronic dipole moment: 26 -4.488097e-02 -3.049271e-02 -3.171992e-02 6.285110e-02 -1.140761e-01 -7.750475e-02 -8.062400e-02 1.597516e-01 < Electronic dipole moment: 27 2.031541e-02 -1.473998e-02 -8.293592e-03 2.643419e-02 5.163662e-02 -3.746531e-02 -2.108021e-02 6.718903e-02 < Electronic dipole moment: 28 -6.798725e-02 -7.138197e-02 -1.061019e-01 1.448284e-01 -1.728064e-01 -1.814349e-01 -2.696843e-01 3.681172e-01 < Electronic dipole moment: 29 3.688088e-02 2.283137e-02 -2.098164e-02 4.818402e-02 9.374186e-02 5.803158e-02 -5.333001e-02 1.224716e-01 < Electronic dipole moment: 30 1.594977e-02 -1.233161e-02 -6.489744e-02 6.795691e-02 4.054029e-02 -3.134383e-02 -1.649529e-01 1.727293e-01 < Electronic dipole moment: 31 -5.495027e-02 -6.485448e-02 6.491967e-02 1.069589e-01 -1.396697e-01 -1.648437e-01 1.650094e-01 2.718624e-01 < Electronic dipole moment: 32 7.533601e-02 4.940378e-02 1.318525e-02 9.104998e-02 1.914851e-01 1.255719e-01 3.351357e-02 2.314260e-01 < Electronic dipole moment: 33 -4.025214e-04 -2.717429e-02 4.327811e-02 5.110380e-02 -1.023108e-03 -6.907018e-02 1.100020e-01 1.298929e-01 < Electronic dipole moment: 34 -7.070918e-02 -2.679509e-02 9.794954e-03 7.624766e-02 -1.797248e-01 -6.810634e-02 2.489629e-02 1.938023e-01 < Electronic dipole moment: 35 2.741493e-02 3.051040e-02 7.916263e-04 4.102548e-02 6.968181e-02 7.754973e-02 2.012114e-03 1.042764e-01 < Electronic dipole moment: 36 -3.850089e-02 -4.768109e-02 -3.068230e-02 6.853618e-02 -9.785952e-02 -1.211933e-01 -7.798663e-02 1.742016e-01 < Electronic dipole moment: 37 3.491785e-02 -4.797501e-02 -4.796770e-03 5.953038e-02 8.875233e-02 -1.219403e-01 -1.219218e-02 1.513112e-01 < Electronic dipole moment: 38 3.356805e-02 -5.491663e-02 2.639642e-02 6.956595e-02 8.532148e-02 -1.395842e-01 6.709303e-02 1.768190e-01 < Electronic dipole moment: 39 6.258900e-03 -7.310561e-02 -1.288551e-01 1.482810e-01 1.590854e-02 -1.858160e-01 -3.275172e-01 3.768927e-01 < Electronic dipole moment: 40 7.247941e-02 -1.742533e-03 5.179593e-02 8.910174e-02 1.842243e-01 -4.429078e-03 1.316521e-01 2.264741e-01 < Electronic dipole moment: 41 6.262370e-02 -1.890028e-02 5.727153e-02 8.694237e-02 1.591736e-01 -4.803973e-02 1.455697e-01 2.209855e-01 < Electronic dipole moment: 42 4.710854e-02 1.448000e-02 -1.131772e-03 4.929671e-02 1.197380e-01 3.680450e-02 -2.876678e-03 1.252998e-01 < Electronic dipole moment: 43 -3.423089e-02 -8.062944e-02 2.809882e-02 9.199133e-02 -8.700627e-02 -2.049396e-01 7.142010e-02 2.338187e-01 < Electronic dipole moment: 44 -9.604520e-02 -6.590460e-02 -3.945811e-02 1.229839e-01 -2.441226e-01 -1.675128e-01 -1.002925e-01 3.125939e-01 < Electronic dipole moment: 45 -1.994064e-02 -6.487066e-02 -1.474825e-02 6.945029e-02 -5.068406e-02 -1.648848e-01 -3.748631e-02 1.765251e-01 < Electronic dipole moment: 46 -5.271949e-02 -9.380040e-02 -1.373539e-01 1.744819e-01 -1.339996e-01 -2.384169e-01 -3.491187e-01 4.434889e-01 < Electronic dipole moment: 47 8.835964e-02 4.885109e-02 1.664605e-02 1.023276e-01 2.245878e-01 1.241671e-01 4.231006e-02 2.600910e-01 < Electronic dipole moment: 48 -4.475220e-02 -8.798243e-02 6.074831e-02 1.159052e-01 -1.137488e-01 -2.236291e-01 1.544068e-01 2.946018e-01 < Electronic dipole moment: 49 -2.226801e-02 -1.223824e-02 -8.964510e-03 2.694441e-02 -5.659966e-02 -3.110652e-02 -2.278552e-02 6.848588e-02 < < | from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Transition dipole moment: 0 -> 1 -6.400540e-01 -2.929818e-01 -6.175995e-02 7.066270e-01 -1.626855e+00 -7.446857e-01 -1.569782e-01 1.796067e+00 < Transition dipole moment: 0 -> 2 7.721137e-02 1.176167e-01 1.418935e+00 1.425893e+00 1.962518e-01 2.989520e-01 3.606574e+00 3.624260e+00 < Transition dipole moment: 0 -> 3 3.114098e-01 1.276318e+00 -1.735116e-01 1.325168e+00 7.915250e-01 3.244078e+00 -4.410226e-01 3.368243e+00 < Transition dipole moment: 0 -> 4 9.497044e-02 2.198209e-01 1.478815e-01 2.814419e-01 2.413908e-01 5.587291e-01 3.758773e-01 7.153541e-01 < Transition dipole moment: 0 -> 5 1.048967e-03 6.578462e-02 -9.108403e-02 1.123611e-01 2.666208e-03 1.672078e-01 -2.315126e-01 2.855935e-01 < Transition dipole moment: 0 -> 6 4.900584e-02 1.430289e-02 -9.649647e-01 9.663141e-01 1.245604e-01 3.635432e-02 -2.452696e+00 2.456126e+00 < Transition dipole moment: 0 -> 7 2.441912e-01 -3.814962e-01 -6.113088e-01 7.608332e-01 6.206723e-01 -9.696668e-01 -1.553792e+00 1.933846e+00 < Transition dipole moment: 0 -> 8 9.532879e-01 -1.047424e+00 1.506164e-01 1.424269e+00 2.423017e+00 -2.662288e+00 3.828287e-01 3.620130e+00 < Transition dipole moment: 0 -> 9 1.426150e+00 3.311734e-01 -4.748450e-02 1.464866e+00 3.624912e+00 8.417589e-01 -1.206936e-01 3.723320e+00 < Transition dipole moment: 0 -> 10 1.682476e-04 -6.885925e-02 3.482639e-03 6.894747e-02 4.276429e-04 -1.750228e-01 8.851987e-03 1.752470e-01 < Transition dipole moment: 0 -> 11 -5.413737e-02 4.936624e-01 -4.934529e-02 4.990675e-01 -1.376035e-01 1.254765e+00 -1.254233e-01 1.268503e+00 < Transition dipole moment: 0 -> 12 1.534599e-02 -1.256306e-01 -1.739146e-02 1.277537e-01 3.900564e-02 -3.193211e-01 -4.420468e-02 3.247175e-01 < Transition dipole moment: 0 -> 13 -2.091193e-02 4.809075e-02 2.433686e-01 2.489544e-01 -5.315283e-02 1.222345e-01 6.185814e-01 6.327792e-01 < Transition dipole moment: 0 -> 14 4.077377e-03 3.049688e-02 -9.848838e-03 3.230610e-02 1.036366e-02 7.751536e-02 -2.503325e-02 8.211394e-02 < Transition dipole moment: 0 -> 15 -3.342084e-03 9.167687e-03 1.721328e-02 1.978669e-02 -8.494732e-03 2.330194e-02 4.375181e-02 5.029276e-02 < Transition dipole moment: 0 -> 16 -2.231654e-02 -1.476447e-02 -3.087363e-01 3.098937e-01 -5.672300e-02 -3.752755e-02 -7.847296e-01 7.876715e-01 < Transition dipole moment: 0 -> 17 -6.796796e-02 -3.470947e-01 3.087141e-02 3.550315e-01 -1.727574e-01 -8.822268e-01 7.846730e-02 9.024003e-01 < Transition dipole moment: 0 -> 18 -9.527331e-03 -5.010759e-02 -1.463096e-02 5.306228e-02 -2.421606e-02 -1.273608e-01 -3.718819e-02 1.348709e-01 < Transition dipole moment: 0 -> 19 2.319116e-03 5.685853e-03 -7.751830e-03 9.889291e-03 5.894605e-03 1.445200e-02 -1.970319e-02 2.513608e-02 < Transition dipole moment: 0 -> 20 1.050196e-01 -8.637560e-02 -2.220293e-02 1.377782e-01 2.669331e-01 -2.195449e-01 -5.643423e-02 3.501972e-01 < Transition dipole moment: 0 -> 21 4.088706e-03 4.601403e-03 3.226534e-04 6.163971e-03 1.039246e-02 1.169560e-02 8.201032e-04 1.566725e-02 < Transition dipole moment: 0 -> 22 -6.758914e-03 -1.087058e-03 -5.921263e-03 9.051296e-03 -1.717945e-02 -2.763026e-03 -1.505035e-02 2.300611e-02 < Transition dipole moment: 0 -> 23 -1.144387e-02 8.444055e-04 -1.294501e-03 1.154777e-02 -2.908743e-02 2.146265e-03 -3.290294e-03 2.935151e-02 < Transition dipole moment: 0 -> 24 -2.579466e-03 -3.252884e-04 1.185384e-02 1.213561e-02 -6.556349e-03 -8.268008e-04 3.012946e-02 3.084564e-02 < Transition dipole moment: 0 -> 25 -1.906876e-03 1.860542e-02 -2.413331e-02 3.053219e-02 -4.846796e-03 4.729026e-02 -6.134078e-02 7.760510e-02 < Transition dipole moment: 0 -> 26 -2.008223e-03 -3.532982e-04 1.224161e-02 1.241027e-02 -5.104395e-03 -8.979946e-04 3.111507e-02 3.154376e-02 < Transition dipole moment: 0 -> 27 2.831454e-03 1.888208e-02 -6.954067e-03 2.032017e-02 7.196840e-03 4.799347e-02 -1.767548e-02 5.164872e-02 < Transition dipole moment: 0 -> 28 2.006195e-01 -3.607624e-01 -9.243699e-02 4.230157e-01 5.099239e-01 -9.169667e-01 -2.349514e-01 1.075199e+00 < Transition dipole moment: 0 -> 29 2.019568e-02 -3.102171e-02 2.147913e-01 2.179576e-01 5.133232e-02 -7.884935e-02 5.459450e-01 5.539929e-01 < Transition dipole moment: 0 -> 30 -1.127456e-02 8.527577e-03 -7.078891e-01 7.080302e-01 -2.865707e-02 2.167494e-02 -1.799275e+00 1.799634e+00 < Transition dipole moment: 0 -> 31 -1.622658e-02 3.647969e-03 4.744388e-02 5.027456e-02 -4.124386e-02 9.272214e-03 1.205903e-01 1.277852e-01 < Transition dipole moment: 0 -> 32 -1.149223e-01 -3.516000e-01 -2.390948e-02 3.706769e-01 -2.921035e-01 -8.936781e-01 -6.077185e-02 9.421668e-01 < Transition dipole moment: 0 -> 33 -2.618737e-02 -6.943043e-02 4.301489e-02 8.577088e-02 -6.656167e-02 -1.764746e-01 1.093330e-01 2.180079e-01 < Transition dipole moment: 0 -> 34 7.660644e-04 -5.907424e-02 5.238046e-01 5.271258e-01 1.947142e-03 -1.501518e-01 1.331379e+00 1.339820e+00 < Transition dipole moment: 0 -> 35 3.886744e-02 7.294380e-01 2.198721e-02 7.308036e-01 9.879119e-02 1.854047e+00 5.588594e-02 1.857518e+00 < Transition dipole moment: 0 -> 36 6.171649e-03 -9.242576e-04 -1.956629e-03 6.540023e-03 1.568677e-02 -2.349229e-03 -4.973256e-03 1.662308e-02 < Transition dipole moment: 0 -> 37 8.289888e-03 1.557043e-03 -5.805620e-04 8.454802e-03 2.107080e-02 3.957611e-03 -1.475642e-03 2.148997e-02 < Transition dipole moment: 0 -> 38 -1.195852e-02 6.252219e-03 3.445357e-03 1.392720e-02 -3.039554e-02 1.589156e-02 8.757226e-03 3.539943e-02 < Transition dipole moment: 0 -> 39 -2.027176e-02 5.546224e-03 9.947303e-02 1.016690e-01 -5.152568e-02 1.409710e-02 2.528353e-01 2.584169e-01 < Transition dipole moment: 0 -> 40 -8.150317e-02 8.243138e-02 -5.051205e-03 1.160311e-01 -2.071604e-01 2.095197e-01 -1.283888e-02 2.949217e-01 < Transition dipole moment: 0 -> 41 -1.725424e-02 -2.687071e-02 -4.774481e-03 3.228838e-02 -4.385591e-02 -6.829855e-02 -1.213552e-02 8.206889e-02 < Transition dipole moment: 0 -> 42 8.340545e-01 -1.082609e-02 -7.355974e-04 8.341251e-01 2.119956e+00 -2.751718e-02 -1.869703e-03 2.120135e+00 < Transition dipole moment: 0 -> 43 7.419910e-01 -4.785632e-03 2.920739e-03 7.420122e-01 1.885953e+00 -1.216387e-02 7.423780e-03 1.886007e+00 < Transition dipole moment: 0 -> 44 -2.536728e-02 1.092977e-03 4.688422e-02 5.331814e-02 -6.447721e-02 2.778071e-03 1.191678e-01 1.355212e-01 < Transition dipole moment: 0 -> 45 -9.280534e-02 5.450481e-02 -4.157474e-03 1.077074e-01 -2.358877e-01 1.385374e-01 -1.056725e-02 2.737650e-01 < Transition dipole moment: 0 -> 46 9.920355e-03 -8.279666e-04 -2.568946e-03 1.028098e-02 2.521503e-02 -2.104482e-03 -6.529610e-03 2.613164e-02 < Transition dipole moment: 0 -> 47 4.894090e-02 5.841292e-04 -9.463395e-04 4.895353e-02 1.243954e-01 1.484709e-03 -2.405355e-03 1.244275e-01 < Transition dipole moment: 0 -> 48 7.958037e-01 -1.826545e-03 2.798764e-03 7.958108e-01 2.022732e+00 -4.642616e-03 7.113750e-03 2.022750e+00 < Transition dipole moment: 0 -> 49 -5.626166e-03 6.753032e-03 2.285646e-03 9.081925e-03 -1.430029e-02 1.716450e-02 5.809533e-03 2.308396e-02 < < < ********** DONE: AM1-CIS ********** < < > Error in am1::Am1::DoSCF: SCF did not met convergence criterion. maxIterationsSCF=50 > > key value pairs: > backtrace: > ../src/molds(+0x2a18f) [0x55bfabfd518f] > ../src/molds(+0x2a302) [0x55bfabfd5302] > ../src/molds(+0x1edc5) [0x55bfabfc9dc5] > ../src/molds(+0xf2e3f) [0x55bfac09de3f] > ../src/molds(+0xf3628) [0x55bfac09e628] > ../src/molds(+0x29292) [0x55bfabfd4292] > /lib/x86_64-linux-gnu/libc.so.6(__libc_start_main+0xea) [0x7f24c4deed0a] > ../src/molds(+0x2939a) [0x55bfabfd439a] < >>>>> The MolDS finished normally! <<<<< > >>>>> The MolDS finished abnormally.............. <<<<< --------------------------------------------------- ---------- Test of AM1/CIS-singlet --------- ---------- With Davidson for the CIS --------- --------------------------------------------------- >>> CH4 <<< MPI processes: 1 MKL_NUM_THREADS:1 OMP_NUM_THREADS:1 command: ../src/molds < ch4_am1_davidsonCIS_singlet.in > temp.dat command: diff ch4_am1_davidsonCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < < < < AM1-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.091021e+00 -2.968843e+01 < Energy of MO: 1 occ -5.045929e-01 -1.373078e+01 < Energy of MO: 2 occ -4.968724e-01 -1.352070e+01 < Energy of MO: 3 occ -4.882242e-01 -1.328536e+01 < Energy of MO: 4 unocc 1.720066e-01 4.680574e+00 < Energy of MO: 5 unocc 1.771610e-01 4.820834e+00 < Energy of MO: 6 unocc 1.811844e-01 4.930319e+00 < Energy of MO: 7 unocc 2.032598e-01 5.531026e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -6.727781e+00 -1.830737e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 7.568633e+00 2.059546e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): 3.653470e-03 -8.857940e-03 -7.383713e-02 7.445625e-02 9.286197e-03 -2.251464e-02 -1.876753e-01 1.892490e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 3.653470e-03 -8.856999e-03 -1.678510e-01 1.681242e-01 9.286197e-03 -2.251225e-02 -4.266348e-01 4.273292e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: 3.552714e-15 -9.401387e-07 9.401387e-02 9.401387e-02 9.030099e-15 -2.389595e-06 2.389595e-01 2.389595e-01 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.593341e-01 < Mulliken charge(SCF): 0 1 H 1.000000e+00 6.519643e-02 < Mulliken charge(SCF): 0 2 H 1.000000e+00 5.923261e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 7.034572e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 6.455932e-02 < < ********** DONE: AM1-SCF ********** < < < ********** START: AM1-CIS ********** < ----------- START: Calculation of the CIS matrix ----------- < ----------- DONE: Calculation of the CIS matrix ----------- < < ====== START: Davidson-CIS ===== < Davidson iter=0 < < Davidson iter=1 < < Davidson iter=2 < < Davidson iter=3 < < < < Davidson for AM1-CIS met convergence criterion(^^b < < < ====== DONE: Davidson-CIS ===== < < < | i-th | e[a.u.] | e[eV] | dominant eigenvector coefficients (occ. -> vir.) | < Excitation energies: 1 3.281758e-01 8.930189e+00 -7.312010e-01 (3 -> 4) < Excitation energies: 2 3.348846e-01 9.112746e+00 -6.869559e-01 (3 -> 7) < Excitation energies: 3 3.387710e-01 9.218502e+00 -5.966166e-01 (2 -> 7) < Excitation energies: 4 3.420525e-01 9.307797e+00 -5.307863e-01 (1 -> 7) < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total dipole moment: 0 3.653470e-03 -8.857940e-03 -7.383713e-02 7.445625e-02 9.286197e-03 -2.251464e-02 -1.876753e-01 1.892490e-01 < Total dipole moment: 1 -5.084095e-02 5.018790e-03 -2.325930e-01 2.381376e-01 -1.292248e-01 1.275649e-02 -5.911926e-01 6.052855e-01 < Total dipole moment: 2 -2.532123e-01 8.372840e-02 -3.196842e-01 4.163231e-01 -6.436017e-01 2.128164e-01 -8.125564e-01 1.058188e+00 < Total dipole moment: 3 4.293807e-01 -1.274587e-01 -8.070324e-02 4.551116e-01 1.091377e+00 -3.239679e-01 -2.051272e-01 1.156779e+00 < Total dipole moment: 4 -1.298492e-01 2.716625e-02 5.120703e-02 1.422005e-01 -3.300437e-01 6.904974e-02 1.301553e-01 3.614376e-01 < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic dipole moment: 0 3.653470e-03 -8.856999e-03 -1.678510e-01 1.681242e-01 9.286197e-03 -2.251225e-02 -4.266348e-01 4.273292e-01 < Electronic dipole moment: 1 -5.084095e-02 5.019730e-03 -3.266069e-01 3.305784e-01 -1.292248e-01 1.275888e-02 -8.301521e-01 8.402466e-01 < Electronic dipole moment: 2 -2.532123e-01 8.372934e-02 -4.136981e-01 4.922126e-01 -6.436017e-01 2.128188e-01 -1.051516e+00 1.251080e+00 < Electronic dipole moment: 3 4.293807e-01 -1.274578e-01 -1.747171e-01 4.807696e-01 1.091377e+00 -3.239655e-01 -4.440867e-01 1.221995e+00 < Electronic dipole moment: 4 -1.298492e-01 2.716719e-02 -4.280684e-02 1.393961e-01 -3.300437e-01 6.905213e-02 -1.088042e-01 3.543097e-01 < < | from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Transition dipole moment: 0 -> 1 9.043887e-02 5.097990e-03 3.432504e-01 3.550015e-01 2.298727e-01 1.295780e-02 8.724557e-01 9.023239e-01 < Transition dipole moment: 0 -> 2 7.208451e-02 -1.084556e+00 -7.721899e-01 1.333317e+00 1.832206e-01 -2.756667e+00 -1.962711e+00 3.388956e+00 < Transition dipole moment: 0 -> 3 -1.379831e+00 6.537925e-02 -1.930820e-01 1.394807e+00 -3.507180e+00 1.661775e-01 -4.907655e-01 3.545247e+00 < Transition dipole moment: 0 -> 4 1.986157e-01 8.672263e-01 -1.100982e+00 1.415518e+00 5.048308e-01 2.204270e+00 -2.798419e+00 3.597889e+00 < < < ********** DONE: AM1-CIS ********** < < > Error in am1::Am1::DoSCF: SCF did not met convergence criterion. maxIterationsSCF=50 > > key value pairs: > backtrace: > ../src/molds(+0x2a18f) [0x558f6f25a18f] > ../src/molds(+0x2a302) [0x558f6f25a302] > ../src/molds(+0x1edc5) [0x558f6f24edc5] > ../src/molds(+0xf2e3f) [0x558f6f322e3f] > ../src/molds(+0xf3628) [0x558f6f323628] > ../src/molds(+0x29292) [0x558f6f259292] > /lib/x86_64-linux-gnu/libc.so.6(__libc_start_main+0xea) [0x7f3eb90bed0a] > ../src/molds(+0x2939a) [0x558f6f25939a] < >>>>> The MolDS finished normally! <<<<< > >>>>> The MolDS finished abnormally.............. <<<<< MPI processes: 1 MKL_NUM_THREADS:2 OMP_NUM_THREADS:2 command: ../src/molds < ch4_am1_davidsonCIS_singlet.in > temp.dat command: diff ch4_am1_davidsonCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < < < < AM1-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.091021e+00 -2.968843e+01 < Energy of MO: 1 occ -5.045929e-01 -1.373078e+01 < Energy of MO: 2 occ -4.968724e-01 -1.352070e+01 < Energy of MO: 3 occ -4.882242e-01 -1.328536e+01 < Energy of MO: 4 unocc 1.720066e-01 4.680574e+00 < Energy of MO: 5 unocc 1.771610e-01 4.820834e+00 < Energy of MO: 6 unocc 1.811844e-01 4.930319e+00 < Energy of MO: 7 unocc 2.032598e-01 5.531026e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -6.727781e+00 -1.830737e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 7.568633e+00 2.059546e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): 3.653470e-03 -8.857940e-03 -7.383713e-02 7.445625e-02 9.286197e-03 -2.251464e-02 -1.876753e-01 1.892490e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 3.653470e-03 -8.856999e-03 -1.678510e-01 1.681242e-01 9.286197e-03 -2.251225e-02 -4.266348e-01 4.273292e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: 3.552714e-15 -9.401387e-07 9.401387e-02 9.401387e-02 9.030099e-15 -2.389595e-06 2.389595e-01 2.389595e-01 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.593341e-01 < Mulliken charge(SCF): 0 1 H 1.000000e+00 6.519643e-02 < Mulliken charge(SCF): 0 2 H 1.000000e+00 5.923261e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 7.034572e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 6.455932e-02 < < ********** DONE: AM1-SCF ********** < < < ********** START: AM1-CIS ********** < ----------- START: Calculation of the CIS matrix ----------- < ----------- DONE: Calculation of the CIS matrix ----------- < < ====== START: Davidson-CIS ===== < Davidson iter=0 < < Davidson iter=1 < < Davidson iter=2 < < Davidson iter=3 < < < < Davidson for AM1-CIS met convergence criterion(^^b < < < ====== DONE: Davidson-CIS ===== < < < | i-th | e[a.u.] | e[eV] | dominant eigenvector coefficients (occ. -> vir.) | < Excitation energies: 1 3.281758e-01 8.930189e+00 -7.312010e-01 (3 -> 4) < Excitation energies: 2 3.348846e-01 9.112746e+00 -6.869559e-01 (3 -> 7) < Excitation energies: 3 3.387710e-01 9.218502e+00 -5.966166e-01 (2 -> 7) < Excitation energies: 4 3.420525e-01 9.307797e+00 -5.307863e-01 (1 -> 7) < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total dipole moment: 0 3.653470e-03 -8.857940e-03 -7.383713e-02 7.445625e-02 9.286197e-03 -2.251464e-02 -1.876753e-01 1.892490e-01 < Total dipole moment: 1 -5.084095e-02 5.018790e-03 -2.325930e-01 2.381376e-01 -1.292248e-01 1.275649e-02 -5.911926e-01 6.052855e-01 < Total dipole moment: 2 -2.532123e-01 8.372840e-02 -3.196842e-01 4.163231e-01 -6.436017e-01 2.128164e-01 -8.125564e-01 1.058188e+00 < Total dipole moment: 3 4.293807e-01 -1.274587e-01 -8.070324e-02 4.551116e-01 1.091377e+00 -3.239679e-01 -2.051272e-01 1.156779e+00 < Total dipole moment: 4 -1.298492e-01 2.716625e-02 5.120703e-02 1.422005e-01 -3.300437e-01 6.904974e-02 1.301553e-01 3.614376e-01 < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic dipole moment: 0 3.653470e-03 -8.856999e-03 -1.678510e-01 1.681242e-01 9.286197e-03 -2.251225e-02 -4.266348e-01 4.273292e-01 < Electronic dipole moment: 1 -5.084095e-02 5.019730e-03 -3.266069e-01 3.305784e-01 -1.292248e-01 1.275888e-02 -8.301521e-01 8.402466e-01 < Electronic dipole moment: 2 -2.532123e-01 8.372934e-02 -4.136981e-01 4.922126e-01 -6.436017e-01 2.128188e-01 -1.051516e+00 1.251080e+00 < Electronic dipole moment: 3 4.293807e-01 -1.274578e-01 -1.747171e-01 4.807696e-01 1.091377e+00 -3.239655e-01 -4.440867e-01 1.221995e+00 < Electronic dipole moment: 4 -1.298492e-01 2.716719e-02 -4.280684e-02 1.393961e-01 -3.300437e-01 6.905213e-02 -1.088042e-01 3.543097e-01 < < | from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Transition dipole moment: 0 -> 1 9.043887e-02 5.097990e-03 3.432504e-01 3.550015e-01 2.298727e-01 1.295780e-02 8.724557e-01 9.023239e-01 < Transition dipole moment: 0 -> 2 7.208451e-02 -1.084556e+00 -7.721899e-01 1.333317e+00 1.832206e-01 -2.756667e+00 -1.962711e+00 3.388956e+00 < Transition dipole moment: 0 -> 3 -1.379831e+00 6.537925e-02 -1.930820e-01 1.394807e+00 -3.507180e+00 1.661775e-01 -4.907655e-01 3.545247e+00 < Transition dipole moment: 0 -> 4 1.986157e-01 8.672263e-01 -1.100982e+00 1.415518e+00 5.048308e-01 2.204270e+00 -2.798419e+00 3.597889e+00 < < < ********** DONE: AM1-CIS ********** < < > Error in am1::Am1::DoSCF: SCF did not met convergence criterion. maxIterationsSCF=50 > > key value pairs: > backtrace: > ../src/molds(+0x2a18f) [0x5562aeec918f] > ../src/molds(+0x2a302) [0x5562aeec9302] > ../src/molds(+0x1edc5) [0x5562aeebddc5] > ../src/molds(+0xf2e3f) [0x5562aef91e3f] > ../src/molds(+0xf3628) [0x5562aef92628] > ../src/molds(+0x29292) [0x5562aeec8292] > /lib/x86_64-linux-gnu/libc.so.6(__libc_start_main+0xea) [0x7facd0856d0a] > ../src/molds(+0x2939a) [0x5562aeec839a] < >>>>> The MolDS finished normally! <<<<< > >>>>> The MolDS finished abnormally.............. <<<<< MPI processes: 2 MKL_NUM_THREADS:4 OMP_NUM_THREADS:2 command: mpirun -np 2 ../src/molds ch4_am1_davidsonCIS_singlet.in > temp.dat command: diff ch4_am1_davidsonCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < < < < AM1-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.091021e+00 -2.968843e+01 < Energy of MO: 1 occ -5.045929e-01 -1.373078e+01 < Energy of MO: 2 occ -4.968724e-01 -1.352070e+01 < Energy of MO: 3 occ -4.882242e-01 -1.328536e+01 < Energy of MO: 4 unocc 1.720066e-01 4.680574e+00 < Energy of MO: 5 unocc 1.771610e-01 4.820834e+00 < Energy of MO: 6 unocc 1.811844e-01 4.930319e+00 < Energy of MO: 7 unocc 2.032598e-01 5.531026e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -6.727781e+00 -1.830737e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 7.568633e+00 2.059546e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): 3.653470e-03 -8.857940e-03 -7.383713e-02 7.445625e-02 9.286197e-03 -2.251464e-02 -1.876753e-01 1.892490e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 3.653470e-03 -8.856999e-03 -1.678510e-01 1.681242e-01 9.286197e-03 -2.251225e-02 -4.266348e-01 4.273292e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: 3.552714e-15 -9.401387e-07 9.401387e-02 9.401387e-02 9.030099e-15 -2.389595e-06 2.389595e-01 2.389595e-01 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.593341e-01 < Mulliken charge(SCF): 0 1 H 1.000000e+00 6.519643e-02 < Mulliken charge(SCF): 0 2 H 1.000000e+00 5.923261e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 7.034572e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 6.455932e-02 < < ********** DONE: AM1-SCF ********** < < < ********** START: AM1-CIS ********** < ----------- START: Calculation of the CIS matrix ----------- < ----------- DONE: Calculation of the CIS matrix ----------- < < ====== START: Davidson-CIS ===== < Davidson iter=0 < < Davidson iter=1 < < Davidson iter=2 < < Davidson iter=3 < < < < Davidson for AM1-CIS met convergence criterion(^^b < < < ====== DONE: Davidson-CIS ===== < < < | i-th | e[a.u.] | e[eV] | dominant eigenvector coefficients (occ. -> vir.) | < Excitation energies: 1 3.281758e-01 8.930189e+00 -7.312010e-01 (3 -> 4) < Excitation energies: 2 3.348846e-01 9.112746e+00 -6.869559e-01 (3 -> 7) < Excitation energies: 3 3.387710e-01 9.218502e+00 -5.966166e-01 (2 -> 7) < Excitation energies: 4 3.420525e-01 9.307797e+00 -5.307863e-01 (1 -> 7) < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total dipole moment: 0 3.653470e-03 -8.857940e-03 -7.383713e-02 7.445625e-02 9.286197e-03 -2.251464e-02 -1.876753e-01 1.892490e-01 < Total dipole moment: 1 -5.084095e-02 5.018790e-03 -2.325930e-01 2.381376e-01 -1.292248e-01 1.275649e-02 -5.911926e-01 6.052855e-01 < Total dipole moment: 2 -2.532123e-01 8.372840e-02 -3.196842e-01 4.163231e-01 -6.436017e-01 2.128164e-01 -8.125564e-01 1.058188e+00 < Total dipole moment: 3 4.293807e-01 -1.274587e-01 -8.070324e-02 4.551116e-01 1.091377e+00 -3.239679e-01 -2.051272e-01 1.156779e+00 < Total dipole moment: 4 -1.298492e-01 2.716625e-02 5.120703e-02 1.422005e-01 -3.300437e-01 6.904974e-02 1.301553e-01 3.614376e-01 < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic dipole moment: 0 3.653470e-03 -8.856999e-03 -1.678510e-01 1.681242e-01 9.286197e-03 -2.251225e-02 -4.266348e-01 4.273292e-01 < Electronic dipole moment: 1 -5.084095e-02 5.019730e-03 -3.266069e-01 3.305784e-01 -1.292248e-01 1.275888e-02 -8.301521e-01 8.402466e-01 < Electronic dipole moment: 2 -2.532123e-01 8.372934e-02 -4.136981e-01 4.922126e-01 -6.436017e-01 2.128188e-01 -1.051516e+00 1.251080e+00 < Electronic dipole moment: 3 4.293807e-01 -1.274578e-01 -1.747171e-01 4.807696e-01 1.091377e+00 -3.239655e-01 -4.440867e-01 1.221995e+00 < Electronic dipole moment: 4 -1.298492e-01 2.716719e-02 -4.280684e-02 1.393961e-01 -3.300437e-01 6.905213e-02 -1.088042e-01 3.543097e-01 < < | from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Transition dipole moment: 0 -> 1 9.043887e-02 5.097990e-03 3.432504e-01 3.550015e-01 2.298727e-01 1.295780e-02 8.724557e-01 9.023239e-01 < Transition dipole moment: 0 -> 2 7.208451e-02 -1.084556e+00 -7.721899e-01 1.333317e+00 1.832206e-01 -2.756667e+00 -1.962711e+00 3.388956e+00 < Transition dipole moment: 0 -> 3 -1.379831e+00 6.537925e-02 -1.930820e-01 1.394807e+00 -3.507180e+00 1.661775e-01 -4.907655e-01 3.545247e+00 < Transition dipole moment: 0 -> 4 1.986157e-01 8.672263e-01 -1.100982e+00 1.415518e+00 5.048308e-01 2.204270e+00 -2.798419e+00 3.597889e+00 < < < ********** DONE: AM1-CIS ********** < < > Error in am1::Am1::DoSCF: SCF did not met convergence criterion. maxIterationsSCF=50 > > key value pairs: > backtrace: > ../src/molds(+0x2a18f) [0x55aaf4a1818f] > ../src/molds(+0x2a302) [0x55aaf4a18302] > ../src/molds(+0x1edc5) [0x55aaf4a0cdc5] > ../src/molds(+0xf2e3f) [0x55aaf4ae0e3f] > ../src/molds(+0xf3628) [0x55aaf4ae1628] > ../src/molds(+0x29292) [0x55aaf4a17292] > /lib/x86_64-linux-gnu/libc.so.6(__libc_start_main+0xea) [0x7f1ca963ed0a] > ../src/molds(+0x2939a) [0x55aaf4a1739a] < >>>>> The MolDS finished normally! <<<<< > >>>>> The MolDS finished abnormally.............. <<<<< >>> C2H6 <<< MPI processes: 1 MKL_NUM_THREADS:1 OMP_NUM_THREADS:1 command: ../src/molds < c2h6_am1_davidsonCIS_singlet.in > temp.dat command: diff c2h6_am1_davidsonCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < < < < AM1-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.235274e+00 -3.361378e+01 < Energy of MO: 1 occ -8.656521e-01 -2.355578e+01 < Energy of MO: 2 occ -5.571086e-01 -1.515982e+01 < Energy of MO: 3 occ -5.516951e-01 -1.501251e+01 < Energy of MO: 4 occ -4.786097e-01 -1.302374e+01 < Energy of MO: 5 occ -4.379987e-01 -1.191865e+01 < Energy of MO: 6 occ -4.317765e-01 -1.174933e+01 < Energy of MO: 7 unocc 1.524682e-01 4.148904e+00 < Energy of MO: 8 unocc 1.566514e-01 4.262737e+00 < Energy of MO: 9 unocc 1.686441e-01 4.589075e+00 < Energy of MO: 10 unocc 1.840915e-01 5.009425e+00 < Energy of MO: 11 unocc 1.861133e-01 5.064440e+00 < Energy of MO: 12 unocc 1.890158e-01 5.143422e+00 < Energy of MO: 13 unocc 1.950754e-01 5.308314e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.246035e+01 -3.390661e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.193282e+01 5.968271e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -1.973992e-02 -3.318982e-02 -1.358145e-02 4.093513e-02 -5.017387e-02 -8.436013e-02 -3.452062e-02 1.040467e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 7.946997e-03 -2.185424e-02 5.629465e-04 2.326111e-02 2.019926e-02 -5.554795e-02 1.430867e-03 5.912387e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -2.768691e-02 -1.133558e-02 -1.414440e-02 3.309267e-02 -7.037313e-02 -2.881219e-02 -3.595149e-02 8.411319e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.164362e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.148242e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 7.497866e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 6.944802e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 7.030497e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 7.042951e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 7.029984e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 7.579942e-02 < < ********** DONE: AM1-SCF ********** < < < ********** START: AM1-CIS ********** < ----------- START: Calculation of the CIS matrix ----------- < ----------- DONE: Calculation of the CIS matrix ----------- < < ====== START: Davidson-CIS ===== < Davidson iter=0 < < Davidson iter=1 < < Davidson iter=2 < < Davidson iter=3 < < Davidson iter=4 < < Davidson iter=5 < < Davidson iter=6 < < Davidson iter=7 < < Davidson iter=8 < < Davidson iter=9 < < Davidson iter=10 < < Davidson iter=11 < < < < Davidson for AM1-CIS met convergence criterion(^^b < < < ====== DONE: Davidson-CIS ===== < < < | i-th | e[a.u.] | e[eV] | dominant eigenvector coefficients (occ. -> vir.) | < Excitation energies: 1 2.909287e-01 7.916637e+00 7.073934e-01 (6 -> 7) < Excitation energies: 2 3.076112e-01 8.370594e+00 -6.073493e-01 (6 -> 11) < Excitation energies: 3 3.114698e-01 8.475593e+00 5.187798e-01 (5 -> 11) < Excitation energies: 4 3.126557e-01 8.507863e+00 6.431109e-01 (6 -> 12) < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total dipole moment: 0 -1.973992e-02 -3.318982e-02 -1.358145e-02 4.093513e-02 -5.017387e-02 -8.436013e-02 -3.452062e-02 1.040467e-01 < Total dipole moment: 1 -1.777068e-02 -3.356651e-02 -2.195851e-02 4.387122e-02 -4.516858e-02 -8.531756e-02 -5.581298e-02 1.115095e-01 < Total dipole moment: 2 -3.230792e-02 -8.476867e-02 5.261104e-02 1.048687e-01 -8.211857e-02 -2.154605e-01 1.337239e-01 2.665498e-01 < Total dipole moment: 3 -5.273642e-02 -6.055725e-02 2.536222e-02 8.421136e-02 -1.340426e-01 -1.539212e-01 6.446435e-02 2.140440e-01 < Total dipole moment: 4 9.404667e-02 4.027527e-02 -1.056277e-02 1.028516e-01 2.390428e-01 1.023695e-01 -2.684789e-02 2.614227e-01 < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic dipole moment: 0 7.946997e-03 -2.185424e-02 5.629465e-04 2.326111e-02 2.019926e-02 -5.554795e-02 1.430867e-03 5.912387e-02 < Electronic dipole moment: 1 9.916231e-03 -2.223092e-02 -7.814110e-03 2.556572e-02 2.520455e-02 -5.650538e-02 -1.986149e-02 6.498158e-02 < Electronic dipole moment: 2 -4.621010e-03 -7.343309e-02 6.675544e-02 9.934818e-02 -1.174544e-02 -1.866483e-01 1.696754e-01 2.525179e-01 < Electronic dipole moment: 3 -2.504951e-02 -4.922167e-02 3.950662e-02 6.790452e-02 -6.366952e-02 -1.251090e-01 1.004158e-01 1.725961e-01 < Electronic dipole moment: 4 1.217336e-01 5.161085e-02 3.581632e-03 1.322708e-01 3.094160e-01 1.311817e-01 9.103602e-03 3.361990e-01 < < | from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Transition dipole moment: 0 -> 1 -6.400540e-01 -2.929818e-01 -6.175995e-02 7.066270e-01 -1.626855e+00 -7.446857e-01 -1.569782e-01 1.796067e+00 < Transition dipole moment: 0 -> 2 -7.721138e-02 -1.176167e-01 -1.418935e+00 1.425893e+00 -1.962518e-01 -2.989520e-01 -3.606574e+00 3.624260e+00 < Transition dipole moment: 0 -> 3 3.114099e-01 1.276318e+00 -1.735116e-01 1.325168e+00 7.915252e-01 3.244079e+00 -4.410226e-01 3.368243e+00 < Transition dipole moment: 0 -> 4 9.497063e-02 2.198210e-01 1.478815e-01 2.814420e-01 2.413913e-01 5.587292e-01 3.758774e-01 7.153544e-01 < < < ********** DONE: AM1-CIS ********** < < > Error in am1::Am1::DoSCF: SCF did not met convergence criterion. maxIterationsSCF=50 > > key value pairs: > backtrace: > ../src/molds(+0x2a18f) [0x564fe5e2918f] > ../src/molds(+0x2a302) [0x564fe5e29302] > ../src/molds(+0x1edc5) [0x564fe5e1ddc5] > ../src/molds(+0xf2e3f) [0x564fe5ef1e3f] > ../src/molds(+0xf3628) [0x564fe5ef2628] > ../src/molds(+0x29292) [0x564fe5e28292] > /lib/x86_64-linux-gnu/libc.so.6(__libc_start_main+0xea) [0x7f8c727bed0a] > ../src/molds(+0x2939a) [0x564fe5e2839a] < >>>>> The MolDS finished normally! <<<<< > >>>>> The MolDS finished abnormally.............. <<<<< MPI processes: 1 MKL_NUM_THREADS:2 OMP_NUM_THREADS:2 command: ../src/molds < c2h6_am1_davidsonCIS_singlet.in > temp.dat command: diff c2h6_am1_davidsonCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < < < < AM1-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.235274e+00 -3.361378e+01 < Energy of MO: 1 occ -8.656521e-01 -2.355578e+01 < Energy of MO: 2 occ -5.571086e-01 -1.515982e+01 < Energy of MO: 3 occ -5.516951e-01 -1.501251e+01 < Energy of MO: 4 occ -4.786097e-01 -1.302374e+01 < Energy of MO: 5 occ -4.379987e-01 -1.191865e+01 < Energy of MO: 6 occ -4.317765e-01 -1.174933e+01 < Energy of MO: 7 unocc 1.524682e-01 4.148904e+00 < Energy of MO: 8 unocc 1.566514e-01 4.262737e+00 < Energy of MO: 9 unocc 1.686441e-01 4.589075e+00 < Energy of MO: 10 unocc 1.840915e-01 5.009425e+00 < Energy of MO: 11 unocc 1.861133e-01 5.064440e+00 < Energy of MO: 12 unocc 1.890158e-01 5.143422e+00 < Energy of MO: 13 unocc 1.950754e-01 5.308314e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.246035e+01 -3.390661e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.193282e+01 5.968271e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -1.973992e-02 -3.318982e-02 -1.358145e-02 4.093513e-02 -5.017387e-02 -8.436013e-02 -3.452062e-02 1.040467e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 7.946997e-03 -2.185424e-02 5.629465e-04 2.326111e-02 2.019926e-02 -5.554795e-02 1.430867e-03 5.912387e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -2.768691e-02 -1.133558e-02 -1.414440e-02 3.309267e-02 -7.037313e-02 -2.881219e-02 -3.595149e-02 8.411319e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.164362e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.148242e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 7.497866e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 6.944802e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 7.030497e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 7.042951e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 7.029984e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 7.579942e-02 < < ********** DONE: AM1-SCF ********** < < < ********** START: AM1-CIS ********** < ----------- START: Calculation of the CIS matrix ----------- < ----------- DONE: Calculation of the CIS matrix ----------- < < ====== START: Davidson-CIS ===== < Davidson iter=0 < < Davidson iter=1 < < Davidson iter=2 < < Davidson iter=3 < < Davidson iter=4 < < Davidson iter=5 < < Davidson iter=6 < < Davidson iter=7 < < Davidson iter=8 < < Davidson iter=9 < < Davidson iter=10 < < Davidson iter=11 < < < < Davidson for AM1-CIS met convergence criterion(^^b < < < ====== DONE: Davidson-CIS ===== < < < | i-th | e[a.u.] | e[eV] | dominant eigenvector coefficients (occ. -> vir.) | < Excitation energies: 1 2.909287e-01 7.916637e+00 7.073934e-01 (6 -> 7) < Excitation energies: 2 3.076112e-01 8.370594e+00 -6.073493e-01 (6 -> 11) < Excitation energies: 3 3.114698e-01 8.475593e+00 5.187798e-01 (5 -> 11) < Excitation energies: 4 3.126557e-01 8.507863e+00 6.431109e-01 (6 -> 12) < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total dipole moment: 0 -1.973992e-02 -3.318982e-02 -1.358145e-02 4.093513e-02 -5.017387e-02 -8.436013e-02 -3.452062e-02 1.040467e-01 < Total dipole moment: 1 -1.777068e-02 -3.356651e-02 -2.195851e-02 4.387122e-02 -4.516858e-02 -8.531756e-02 -5.581298e-02 1.115095e-01 < Total dipole moment: 2 -3.230792e-02 -8.476867e-02 5.261104e-02 1.048687e-01 -8.211857e-02 -2.154605e-01 1.337239e-01 2.665498e-01 < Total dipole moment: 3 -5.273642e-02 -6.055725e-02 2.536222e-02 8.421136e-02 -1.340426e-01 -1.539212e-01 6.446435e-02 2.140440e-01 < Total dipole moment: 4 9.404667e-02 4.027527e-02 -1.056277e-02 1.028516e-01 2.390428e-01 1.023695e-01 -2.684789e-02 2.614227e-01 < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic dipole moment: 0 7.946997e-03 -2.185424e-02 5.629465e-04 2.326111e-02 2.019926e-02 -5.554795e-02 1.430867e-03 5.912387e-02 < Electronic dipole moment: 1 9.916231e-03 -2.223092e-02 -7.814110e-03 2.556572e-02 2.520455e-02 -5.650538e-02 -1.986149e-02 6.498158e-02 < Electronic dipole moment: 2 -4.621010e-03 -7.343309e-02 6.675544e-02 9.934818e-02 -1.174544e-02 -1.866483e-01 1.696754e-01 2.525179e-01 < Electronic dipole moment: 3 -2.504951e-02 -4.922167e-02 3.950662e-02 6.790452e-02 -6.366952e-02 -1.251090e-01 1.004158e-01 1.725961e-01 < Electronic dipole moment: 4 1.217336e-01 5.161085e-02 3.581632e-03 1.322708e-01 3.094160e-01 1.311817e-01 9.103602e-03 3.361990e-01 < < | from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Transition dipole moment: 0 -> 1 -6.400540e-01 -2.929818e-01 -6.175995e-02 7.066270e-01 -1.626855e+00 -7.446857e-01 -1.569782e-01 1.796067e+00 < Transition dipole moment: 0 -> 2 -7.721138e-02 -1.176167e-01 -1.418935e+00 1.425893e+00 -1.962518e-01 -2.989520e-01 -3.606574e+00 3.624260e+00 < Transition dipole moment: 0 -> 3 3.114099e-01 1.276318e+00 -1.735116e-01 1.325168e+00 7.915252e-01 3.244079e+00 -4.410226e-01 3.368243e+00 < Transition dipole moment: 0 -> 4 9.497063e-02 2.198210e-01 1.478815e-01 2.814420e-01 2.413913e-01 5.587292e-01 3.758774e-01 7.153544e-01 < < < ********** DONE: AM1-CIS ********** < < > Error in am1::Am1::DoSCF: SCF did not met convergence criterion. maxIterationsSCF=50 > > key value pairs: > backtrace: > ../src/molds(+0x2a18f) [0x561bd8ed518f] > ../src/molds(+0x2a302) [0x561bd8ed5302] > ../src/molds(+0x1edc5) [0x561bd8ec9dc5] > ../src/molds(+0xf2e3f) [0x561bd8f9de3f] > ../src/molds(+0xf3628) [0x561bd8f9e628] > ../src/molds(+0x29292) [0x561bd8ed4292] > /lib/x86_64-linux-gnu/libc.so.6(__libc_start_main+0xea) [0x7f74083d6d0a] > ../src/molds(+0x2939a) [0x561bd8ed439a] < >>>>> The MolDS finished normally! <<<<< > >>>>> The MolDS finished abnormally.............. <<<<< MPI processes: 2 MKL_NUM_THREADS:4 OMP_NUM_THREADS:2 command: mpirun -np 2 ../src/molds c2h6_am1_davidsonCIS_singlet.in > temp.dat command: diff c2h6_am1_davidsonCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < < < < AM1-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.235274e+00 -3.361378e+01 < Energy of MO: 1 occ -8.656521e-01 -2.355578e+01 < Energy of MO: 2 occ -5.571086e-01 -1.515982e+01 < Energy of MO: 3 occ -5.516951e-01 -1.501251e+01 < Energy of MO: 4 occ -4.786097e-01 -1.302374e+01 < Energy of MO: 5 occ -4.379987e-01 -1.191865e+01 < Energy of MO: 6 occ -4.317765e-01 -1.174933e+01 < Energy of MO: 7 unocc 1.524682e-01 4.148904e+00 < Energy of MO: 8 unocc 1.566514e-01 4.262737e+00 < Energy of MO: 9 unocc 1.686441e-01 4.589075e+00 < Energy of MO: 10 unocc 1.840915e-01 5.009425e+00 < Energy of MO: 11 unocc 1.861133e-01 5.064440e+00 < Energy of MO: 12 unocc 1.890158e-01 5.143422e+00 < Energy of MO: 13 unocc 1.950754e-01 5.308314e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.246035e+01 -3.390661e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.193282e+01 5.968271e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -1.973992e-02 -3.318982e-02 -1.358145e-02 4.093513e-02 -5.017387e-02 -8.436013e-02 -3.452062e-02 1.040467e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 7.946997e-03 -2.185424e-02 5.629465e-04 2.326111e-02 2.019926e-02 -5.554795e-02 1.430867e-03 5.912387e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -2.768691e-02 -1.133558e-02 -1.414440e-02 3.309267e-02 -7.037313e-02 -2.881219e-02 -3.595149e-02 8.411319e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.164362e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.148242e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 7.497866e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 6.944802e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 7.030497e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 7.042951e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 7.029984e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 7.579942e-02 < < ********** DONE: AM1-SCF ********** < < < ********** START: AM1-CIS ********** < ----------- START: Calculation of the CIS matrix ----------- < ----------- DONE: Calculation of the CIS matrix ----------- < < ====== START: Davidson-CIS ===== < Davidson iter=0 < < Davidson iter=1 < < Davidson iter=2 < < Davidson iter=3 < < Davidson iter=4 < < Davidson iter=5 < < Davidson iter=6 < < Davidson iter=7 < < Davidson iter=8 < < Davidson iter=9 < < Davidson iter=10 < < Davidson iter=11 < < < < Davidson for AM1-CIS met convergence criterion(^^b < < < ====== DONE: Davidson-CIS ===== < < < | i-th | e[a.u.] | e[eV] | dominant eigenvector coefficients (occ. -> vir.) | < Excitation energies: 1 2.909287e-01 7.916637e+00 7.073934e-01 (6 -> 7) < Excitation energies: 2 3.076112e-01 8.370594e+00 -6.073493e-01 (6 -> 11) < Excitation energies: 3 3.114698e-01 8.475593e+00 5.187798e-01 (5 -> 11) < Excitation energies: 4 3.126557e-01 8.507863e+00 6.431109e-01 (6 -> 12) < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total dipole moment: 0 -1.973992e-02 -3.318982e-02 -1.358145e-02 4.093513e-02 -5.017387e-02 -8.436013e-02 -3.452062e-02 1.040467e-01 < Total dipole moment: 1 -1.777068e-02 -3.356651e-02 -2.195851e-02 4.387122e-02 -4.516858e-02 -8.531756e-02 -5.581298e-02 1.115095e-01 < Total dipole moment: 2 -3.230792e-02 -8.476867e-02 5.261104e-02 1.048687e-01 -8.211857e-02 -2.154605e-01 1.337239e-01 2.665498e-01 < Total dipole moment: 3 -5.273642e-02 -6.055725e-02 2.536222e-02 8.421136e-02 -1.340426e-01 -1.539212e-01 6.446435e-02 2.140440e-01 < Total dipole moment: 4 9.404667e-02 4.027527e-02 -1.056277e-02 1.028516e-01 2.390428e-01 1.023695e-01 -2.684789e-02 2.614227e-01 < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic dipole moment: 0 7.946997e-03 -2.185424e-02 5.629465e-04 2.326111e-02 2.019926e-02 -5.554795e-02 1.430867e-03 5.912387e-02 < Electronic dipole moment: 1 9.916231e-03 -2.223092e-02 -7.814110e-03 2.556572e-02 2.520455e-02 -5.650538e-02 -1.986149e-02 6.498158e-02 < Electronic dipole moment: 2 -4.621010e-03 -7.343309e-02 6.675544e-02 9.934818e-02 -1.174544e-02 -1.866483e-01 1.696754e-01 2.525179e-01 < Electronic dipole moment: 3 -2.504951e-02 -4.922167e-02 3.950662e-02 6.790452e-02 -6.366952e-02 -1.251090e-01 1.004158e-01 1.725961e-01 < Electronic dipole moment: 4 1.217336e-01 5.161085e-02 3.581632e-03 1.322708e-01 3.094160e-01 1.311817e-01 9.103602e-03 3.361990e-01 < < | from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Transition dipole moment: 0 -> 1 -6.400540e-01 -2.929818e-01 -6.175995e-02 7.066270e-01 -1.626855e+00 -7.446857e-01 -1.569782e-01 1.796067e+00 < Transition dipole moment: 0 -> 2 -7.721138e-02 -1.176167e-01 -1.418935e+00 1.425893e+00 -1.962518e-01 -2.989520e-01 -3.606574e+00 3.624260e+00 < Transition dipole moment: 0 -> 3 3.114099e-01 1.276318e+00 -1.735116e-01 1.325168e+00 7.915252e-01 3.244079e+00 -4.410226e-01 3.368243e+00 < Transition dipole moment: 0 -> 4 9.497063e-02 2.198210e-01 1.478815e-01 2.814420e-01 2.413913e-01 5.587292e-01 3.758774e-01 7.153544e-01 < < < ********** DONE: AM1-CIS ********** < < > Error in am1::Am1::DoSCF: SCF did not met convergence criterion. maxIterationsSCF=50 > > key value pairs: > backtrace: > ../src/molds(+0x2a18f) [0x556fc2add18f] > ../src/molds(+0x2a302) [0x556fc2add302] > ../src/molds(+0x1edc5) [0x556fc2ad1dc5] > ../src/molds(+0xf2e3f) [0x556fc2ba5e3f] > ../src/molds(+0xf3628) [0x556fc2ba6628] > ../src/molds(+0x29292) [0x556fc2adc292] > /lib/x86_64-linux-gnu/libc.so.6(__libc_start_main+0xea) [0x7f5c0bf66d0a] > ../src/molds(+0x2939a) [0x556fc2adc39a] < >>>>> The MolDS finished normally! <<<<< > >>>>> The MolDS finished abnormally.............. <<<<< ------------------------------------------------ ---------- Test of AM1/HF-Force ------------ ------------------------------------------------ >>> C2H6 <<< MPI processes: 1 MKL_NUM_THREADS:1 OMP_NUM_THREADS:1 command: ../src/molds < c2h6_am1_force.in > temp.dat command: diff c2h6_am1_force.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < < < < AM1-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.235274e+00 -3.361378e+01 < Energy of MO: 1 occ -8.656521e-01 -2.355578e+01 < Energy of MO: 2 occ -5.571086e-01 -1.515982e+01 < Energy of MO: 3 occ -5.516951e-01 -1.501251e+01 < Energy of MO: 4 occ -4.786097e-01 -1.302374e+01 < Energy of MO: 5 occ -4.379987e-01 -1.191865e+01 < Energy of MO: 6 occ -4.317765e-01 -1.174933e+01 < Energy of MO: 7 unocc 1.524682e-01 4.148904e+00 < Energy of MO: 8 unocc 1.566514e-01 4.262737e+00 < Energy of MO: 9 unocc 1.686441e-01 4.589075e+00 < Energy of MO: 10 unocc 1.840915e-01 5.009425e+00 < Energy of MO: 11 unocc 1.861133e-01 5.064440e+00 < Energy of MO: 12 unocc 1.890158e-01 5.143422e+00 < Energy of MO: 13 unocc 1.950754e-01 5.308314e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.246035e+01 -3.390661e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.193282e+01 5.968271e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -1.973992e-02 -3.318982e-02 -1.358145e-02 4.093513e-02 -5.017387e-02 -8.436013e-02 -3.452062e-02 1.040467e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 7.946997e-03 -2.185424e-02 5.629465e-04 2.326111e-02 2.019926e-02 -5.554795e-02 1.430867e-03 5.912387e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -2.768691e-02 -1.133558e-02 -1.414440e-02 3.309267e-02 -7.037313e-02 -2.881219e-02 -3.595149e-02 8.411319e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.164362e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.148242e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 7.497866e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 6.944802e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 7.030497e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 7.042951e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 7.029984e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 7.579942e-02 < < ********** DONE: AM1-SCF ********** < < < < ========= Initial conditions < Energies: < | kind | [a.u.] | [eV] | < Core kinetic: 0.000000e+00 0.000000e+00 < Core repulsion: 2.193282e+01 5.968271e+02 < Electronic < (inc. core rep.): -1.246035e+01 -3.390661e+02 < Total: -1.246035e+01 -3.390661e+02 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 0.000000e+00 3.779452e-02 0.000000e+00 0.000000e+00 2.000000e-02 0.000000e+00 < Atom coordinates: 1 C 2.822873e+00 -2.834589e-02 3.779452e-03 1.493800e+00 -1.500000e-02 2.000000e-03 < Atom coordinates: 2 H -6.614042e-01 1.967394e+00 1.889726e-03 -3.500000e-01 1.041100e+00 1.000000e-03 < Atom coordinates: 3 H -6.956082e-01 -9.836025e-01 -1.738548e+00 -3.681000e-01 -5.205000e-01 -9.200000e-01 < Atom coordinates: 4 H -6.991987e-01 -9.841694e-01 1.703777e+00 -3.700000e-01 -5.208000e-01 9.016000e-01 < Atom coordinates: 5 H 3.499584e+00 9.826576e-01 -1.702076e+00 1.851900e+00 5.200000e-01 -9.007000e-01 < Atom coordinates: 6 H 3.458199e+00 9.902165e-01 1.719651e+00 1.830000e+00 5.240000e-01 9.100000e-01 < Atom coordinates: 7 H 3.514891e+00 -1.965504e+00 0.000000e+00 1.860000e+00 -1.040100e+00 0.000000e+00 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.409688e+00 4.008514e-03 9.965583e-04 7.459748e-01 2.121214e-03 5.273559e-04 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04 < < | i-th | atom type | px[a.u.] | py[a.u.] | pz[a.u.] | | px[u] | py[u] | pz[u] | [u] = [(g/Mol)*(angst/fs)] < Atom momenta: 0 C 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 < Atom momenta: 1 C 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 < Atom momenta: 2 H 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 < Atom momenta: 3 H 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 < Atom momenta: 4 H 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 < Atom momenta: 5 H 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 < Atom momenta: 6 H 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 < Atom momenta: 7 H 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 < < < ========== START: MD step 1 < ********** START: AM1-SCF ********** < | RMS density | DIIS error | DIIS on/off | damping on/off | < < < < AM1-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.235270e+00 -3.361367e+01 < Energy of MO: 1 occ -8.656496e-01 -2.355571e+01 < Energy of MO: 2 occ -5.571062e-01 -1.515975e+01 < Energy of MO: 3 occ -5.516943e-01 -1.501249e+01 < Energy of MO: 4 occ -4.786095e-01 -1.302373e+01 < Energy of MO: 5 occ -4.379969e-01 -1.191860e+01 < Energy of MO: 6 occ -4.317759e-01 -1.174932e+01 < Energy of MO: 7 unocc 1.524680e-01 4.148900e+00 < Energy of MO: 8 unocc 1.566501e-01 4.262700e+00 < Energy of MO: 9 unocc 1.686436e-01 4.589062e+00 < Energy of MO: 10 unocc 1.840914e-01 5.009423e+00 < Energy of MO: 11 unocc 1.861124e-01 5.064416e+00 < Energy of MO: 12 unocc 1.890147e-01 5.143392e+00 < Energy of MO: 13 unocc 1.950726e-01 5.308239e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.246035e+01 -3.390662e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.193276e+01 5.968256e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -1.972805e-02 -3.317930e-02 -1.357613e-02 4.091910e-02 -5.014370e-02 -8.433337e-02 -3.450708e-02 1.040060e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 7.954259e-03 -2.185448e-02 5.623874e-04 2.326381e-02 2.021771e-02 -5.554856e-02 1.429447e-03 5.913072e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -2.768230e-02 -1.132482e-02 -1.413852e-02 3.308261e-02 -7.036141e-02 -2.878482e-02 -3.593653e-02 8.408762e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.164393e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.148233e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 7.497922e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 6.944941e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 7.030604e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 7.042931e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 7.029936e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 7.579918e-02 < < ********** DONE: AM1-SCF ********** < < < Energies: < | kind | [a.u.] | [eV] | < Core kinetic: 1.552566e-06 4.224780e-05 < Core repulsion: 2.193276e+01 5.968256e+02 < Electronic < (inc. core rep.): -1.246035e+01 -3.390662e+02 < Total: -1.246035e+01 -3.390661e+02 < Error: 3.502461e-10 9.530756e-09 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 1.530186e-07 3.779154e-02 -7.262512e-07 8.097398e-08 1.999842e-02 -3.843156e-07 < Atom coordinates: 1 C 2.822872e+00 -2.834427e-02 3.779436e-03 1.493800e+00 -1.499914e-02 1.999991e-03 < Atom coordinates: 2 H -6.614176e-01 1.967419e+00 1.889511e-03 -3.500071e-01 1.041113e+00 9.998861e-04 < Atom coordinates: 3 H -6.956114e-01 -9.835974e-01 -1.738542e+00 -3.681017e-01 -5.204973e-01 -9.199966e-01 < Atom coordinates: 4 H -6.992050e-01 -9.841692e-01 1.703779e+00 -3.700033e-01 -5.207999e-01 9.016008e-01 < Atom coordinates: 5 H 3.499593e+00 9.826598e-01 -1.702081e+00 1.851905e+00 5.200012e-01 -9.007027e-01 < Atom coordinates: 6 H 3.458210e+00 9.902183e-01 1.719656e+00 1.830006e+00 5.240009e-01 9.100030e-01 < Atom coordinates: 7 H 3.514901e+00 -1.965523e+00 6.579967e-07 1.860005e+00 -1.040110e+00 3.481968e-07 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.409688e+00 4.008514e-03 9.965584e-04 7.459748e-01 2.121214e-03 5.273560e-04 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04 < < | i-th | atom type | px[a.u.] | py[a.u.] | pz[a.u.] | | px[u] | py[u] | pz[u] | [u] = [(g/Mol)*(angst/fs)] < Atom momenta: 0 C 3.885339e-05 -7.583789e-04 -1.845688e-04 3.237407e-03 -6.319093e-02 -1.537895e-02 < Atom momenta: 1 C -1.867194e-04 4.128751e-04 -4.264348e-06 -1.555815e-02 3.440227e-02 -3.553212e-04 < Atom momenta: 2 H -2.873008e-04 5.430123e-04 -4.587974e-06 -2.393897e-02 4.524579e-02 -3.822869e-04 < Atom momenta: 3 H -6.771962e-05 1.074015e-04 1.351646e-04 -5.642648e-03 8.949088e-03 1.126242e-02 < Atom momenta: 4 H -1.347095e-04 4.537103e-06 3.112524e-05 -1.122449e-02 3.780482e-04 2.593470e-03 < Atom momenta: 5 H 1.899305e-04 4.774405e-05 -1.068063e-04 1.582571e-02 3.978210e-03 -8.899494e-03 < Atom momenta: 6 H 2.336044e-04 3.745584e-05 1.199071e-04 1.946478e-02 3.120959e-03 9.991105e-03 < Atom momenta: 7 H 2.140611e-04 -3.946470e-04 1.403041e-05 1.783636e-02 -3.288344e-02 1.169065e-03 < < Time in [fs]: 0.050000 < ========== DONE: MD step 1 < < ========== START: MD step 2 < ********** START: AM1-SCF ********** < | RMS density | DIIS error | DIIS on/off | damping on/off | < < < < AM1-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.235258e+00 -3.361336e+01 < Energy of MO: 1 occ -8.656421e-01 -2.355551e+01 < Energy of MO: 2 occ -5.570994e-01 -1.515957e+01 < Energy of MO: 3 occ -5.516923e-01 -1.501243e+01 < Energy of MO: 4 occ -4.786093e-01 -1.302372e+01 < Energy of MO: 5 occ -4.379916e-01 -1.191845e+01 < Energy of MO: 6 occ -4.317750e-01 -1.174929e+01 < Energy of MO: 7 unocc 1.524680e-01 4.148900e+00 < Energy of MO: 8 unocc 1.566464e-01 4.262601e+00 < Energy of MO: 9 unocc 1.686428e-01 4.589042e+00 < Energy of MO: 10 unocc 1.840922e-01 5.009444e+00 < Energy of MO: 11 unocc 1.861102e-01 5.064356e+00 < Energy of MO: 12 unocc 1.890122e-01 5.143325e+00 < Energy of MO: 13 unocc 1.950651e-01 5.308034e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.246036e+01 -3.390663e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.193259e+01 5.968210e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -1.968986e-02 -3.314599e-02 -1.355925e-02 4.086809e-02 -5.004664e-02 -8.424873e-02 -3.446418e-02 1.038763e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 7.978622e-03 -2.185347e-02 5.616173e-04 2.327119e-02 2.027964e-02 -5.554600e-02 1.427489e-03 5.914947e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -2.766848e-02 -1.129252e-02 -1.412086e-02 3.305245e-02 -7.032628e-02 -2.870273e-02 -3.589167e-02 8.401098e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.164419e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.148237e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 7.497972e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 6.945090e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 7.030717e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 7.042955e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 7.029935e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 7.579888e-02 < < ********** DONE: AM1-SCF ********** < < < Energies: < | kind | [a.u.] | [eV] | < Core kinetic: 6.204907e-06 1.688455e-04 < Core repulsion: 2.193259e+01 5.968210e+02 < Electronic < (inc. core rep.): -1.246036e+01 -3.390663e+02 < Total: -1.246035e+01 -3.390661e+02 < Error: 1.411196e-09 3.840092e-08 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 6.114188e-07 3.778259e-02 -2.904479e-06 3.235489e-07 1.999368e-02 -1.536984e-06 < Atom coordinates: 1 C 2.822870e+00 -2.833940e-02 3.779385e-03 1.493798e+00 -1.499656e-02 1.999964e-03 < Atom coordinates: 2 H -6.614581e-01 1.967496e+00 1.888866e-03 -3.500285e-01 1.041154e+00 9.995446e-04 < Atom coordinates: 3 H -6.956209e-01 -9.835823e-01 -1.738523e+00 -3.681067e-01 -5.204893e-01 -9.199866e-01 < Atom coordinates: 4 H -6.992240e-01 -9.841685e-01 1.703783e+00 -3.700134e-01 -5.207995e-01 9.016031e-01 < Atom coordinates: 5 H 3.499620e+00 9.826666e-01 -1.702096e+00 1.851919e+00 5.200047e-01 -9.007106e-01 < Atom coordinates: 6 H 3.458243e+00 9.902235e-01 1.719673e+00 1.830023e+00 5.240037e-01 9.100119e-01 < Atom coordinates: 7 H 3.514931e+00 -1.965578e+00 2.631909e-06 1.860021e+00 -1.040139e+00 1.392746e-06 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.409688e+00 4.008515e-03 9.965587e-04 7.459748e-01 2.121215e-03 5.273561e-04 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04 < < | i-th | atom type | px[a.u.] | py[a.u.] | pz[a.u.] | | px[u] | py[u] | pz[u] | [u] = [(g/Mol)*(angst/fs)] < Atom momenta: 0 C 7.756371e-05 -1.516175e-03 -3.690085e-04 6.462894e-03 -1.263333e-01 -3.074715e-02 < Atom momenta: 1 C -3.732230e-04 8.255010e-04 -8.514574e-06 -3.109831e-02 6.878378e-02 -7.094657e-04 < Atom momenta: 2 H -5.743821e-04 1.085453e-03 -9.170673e-06 -4.785964e-02 9.044395e-02 -7.641343e-04 < Atom momenta: 3 H -1.354623e-04 2.147528e-04 2.702334e-04 -1.128721e-02 1.789399e-02 2.251684e-02 < Atom momenta: 4 H -2.693834e-04 9.109865e-06 6.221198e-05 -2.244602e-02 7.590675e-04 5.183731e-03 < Atom momenta: 5 H 3.797922e-04 9.541347e-05 -2.134915e-04 3.164569e-02 7.950202e-03 -1.778890e-02 < Atom momenta: 6 H 4.671313e-04 7.483273e-05 2.396808e-04 3.892310e-02 6.235339e-03 1.997109e-02 < Atom momenta: 7 H 4.279636e-04 -7.888878e-04 2.805901e-05 3.565950e-02 -6.573304e-02 2.337980e-03 < < Time in [fs]: 0.100000 < ========== DONE: MD step 2 < < ========== START: MD step 3 < ********** START: AM1-SCF ********** < | RMS density | DIIS error | DIIS on/off | damping on/off | < < < < AM1-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.235240e+00 -3.361285e+01 < Energy of MO: 1 occ -8.656298e-01 -2.355518e+01 < Energy of MO: 2 occ -5.570881e-01 -1.515926e+01 < Energy of MO: 3 occ -5.516891e-01 -1.501234e+01 < Energy of MO: 4 occ -4.786092e-01 -1.302372e+01 < Energy of MO: 5 occ -4.379829e-01 -1.191822e+01 < Energy of MO: 6 occ -4.317737e-01 -1.174925e+01 < Energy of MO: 7 unocc 1.524678e-01 4.148894e+00 < Energy of MO: 8 unocc 1.566401e-01 4.262428e+00 < Energy of MO: 9 unocc 1.686415e-01 4.589004e+00 < Energy of MO: 10 unocc 1.840933e-01 5.009474e+00 < Energy of MO: 11 unocc 1.861063e-01 5.064252e+00 < Energy of MO: 12 unocc 1.890078e-01 5.143206e+00 < Energy of MO: 13 unocc 1.950524e-01 5.307688e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.246036e+01 -3.390665e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.193231e+01 5.968134e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -1.962550e-02 -3.308970e-02 -1.353076e-02 4.078198e-02 -4.988305e-02 -8.410564e-02 -3.439177e-02 1.036575e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 8.019957e-03 -2.185097e-02 5.607009e-04 2.328302e-02 2.038470e-02 -5.553963e-02 1.425160e-03 5.917954e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -2.764545e-02 -1.123873e-02 -1.409146e-02 3.300226e-02 -7.026775e-02 -2.856601e-02 -3.581693e-02 8.388341e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.164424e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.148247e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 7.497915e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 6.945228e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 7.030797e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 7.043013e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 7.029976e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 7.579789e-02 < < ********** DONE: AM1-SCF ********** < < < Energies: < | kind | [a.u.] | [eV] | < Core kinetic: 1.394113e-05 3.793604e-04 < Core repulsion: 2.193231e+01 5.968134e+02 < Electronic < (inc. core rep.): -1.246036e+01 -3.390665e+02 < Total: -1.246035e+01 -3.390661e+02 < Error: 3.134435e-09 8.529300e-08 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 1.373605e-06 3.776768e-02 -6.533177e-06 7.268804e-07 1.998580e-02 -3.457209e-06 < Atom coordinates: 1 C 2.822866e+00 -2.833128e-02 3.779302e-03 1.493797e+00 -1.499227e-02 1.999920e-03 < Atom coordinates: 2 H -6.615254e-01 1.967623e+00 1.887791e-03 -3.500641e-01 1.041221e+00 9.989758e-04 < Atom coordinates: 3 H -6.956368e-01 -9.835571e-01 -1.738491e+00 -3.681151e-01 -5.204760e-01 -9.199698e-01 < Atom coordinates: 4 H -6.992555e-01 -9.841675e-01 1.703790e+00 -3.700301e-01 -5.207990e-01 9.016069e-01 < Atom coordinates: 5 H 3.499664e+00 9.826777e-01 -1.702121e+00 1.851942e+00 5.200107e-01 -9.007238e-01 < Atom coordinates: 6 H 3.458297e+00 9.902323e-01 1.719701e+00 1.830052e+00 5.240084e-01 9.100268e-01 < Atom coordinates: 7 H 3.514981e+00 -1.965671e+00 5.921477e-06 1.860048e+00 -1.040188e+00 3.133511e-06 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.409688e+00 4.008516e-03 9.965592e-04 7.459748e-01 2.121215e-03 5.273564e-04 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04 < < | i-th | atom type | px[a.u.] | py[a.u.] | pz[a.u.] | | px[u] | py[u] | pz[u] | [u] = [(g/Mol)*(angst/fs)] < Atom momenta: 0 C 1.160098e-04 -2.272825e-03 -5.531938e-04 9.666363e-03 -1.893802e-01 -4.609415e-02 < Atom momenta: 1 C -5.593180e-04 1.237642e-03 -1.273553e-05 -4.660444e-02 1.031249e-01 -1.061172e-03 < Atom momenta: 2 H -8.610286e-04 1.626759e-03 -1.374221e-05 -7.174408e-02 1.355476e-01 -1.145051e-03 < Atom momenta: 3 H -2.032539e-04 3.220070e-04 4.051117e-04 -1.693587e-02 2.683081e-02 3.375540e-02 < Atom momenta: 4 H -4.039897e-04 1.375676e-05 9.322293e-05 -3.366191e-02 1.146264e-03 7.767678e-03 < Atom momenta: 5 H 5.695203e-04 1.429317e-04 -3.199354e-04 4.745453e-02 1.190960e-02 -2.665820e-02 < Atom momenta: 6 H 7.005077e-04 1.120499e-04 3.591885e-04 5.836888e-02 9.336413e-03 2.992891e-02 < Atom momenta: 7 H 6.415525e-04 -1.182322e-03 4.208386e-05 5.345652e-02 -9.851541e-02 3.506583e-03 < < Time in [fs]: 0.150000 < ========== DONE: MD step 3 < < ========== START: MD step 4 < ********** START: AM1-SCF ********** < | RMS density | DIIS error | DIIS on/off | damping on/off | < < < < AM1-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.235213e+00 -3.361213e+01 < Energy of MO: 1 occ -8.656127e-01 -2.355471e+01 < Energy of MO: 2 occ -5.570725e-01 -1.515883e+01 < Energy of MO: 3 occ -5.516847e-01 -1.501222e+01 < Energy of MO: 4 occ -4.786091e-01 -1.302372e+01 < Energy of MO: 5 occ -4.379709e-01 -1.191789e+01 < Energy of MO: 6 occ -4.317719e-01 -1.174920e+01 < Energy of MO: 7 unocc 1.524675e-01 4.148886e+00 < Energy of MO: 8 unocc 1.566312e-01 4.262186e+00 < Energy of MO: 9 unocc 1.686394e-01 4.588949e+00 < Energy of MO: 10 unocc 1.840948e-01 5.009516e+00 < Energy of MO: 11 unocc 1.861009e-01 5.064105e+00 < Energy of MO: 12 unocc 1.890017e-01 5.143040e+00 < Energy of MO: 13 unocc 1.950345e-01 5.307202e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.246038e+01 -3.390668e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.193193e+01 5.968028e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -1.953490e-02 -3.300982e-02 -1.349021e-02 4.066013e-02 -4.965278e-02 -8.390260e-02 -3.428871e-02 1.033478e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 8.078326e-03 -2.184632e-02 5.601144e-04 2.329882e-02 2.053306e-02 -5.552782e-02 1.423669e-03 5.921969e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -2.761323e-02 -1.116350e-02 -1.405033e-02 3.293214e-02 -7.018584e-02 -2.837478e-02 -3.571238e-02 8.370516e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.164429e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.148274e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 7.497862e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 6.945378e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 7.030888e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 7.043123e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 7.030067e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 7.579711e-02 < < ********** DONE: AM1-SCF ********** < < < Energies: < | kind | [a.u.] | [eV] | < Core kinetic: 2.473477e-05 6.730726e-04 < Core repulsion: 2.193193e+01 5.968028e+02 < Electronic < (inc. core rep.): -1.246038e+01 -3.390668e+02 < Total: -1.246035e+01 -3.390661e+02 < Error: 5.520974e-09 1.502345e-07 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 2.437014e-06 3.774682e-02 -1.160985e-05 1.289612e-06 1.997476e-02 -6.143667e-06 < Atom coordinates: 1 C 2.822861e+00 -2.831992e-02 3.779185e-03 1.493794e+00 -1.498626e-02 1.999858e-03 < Atom coordinates: 2 H -6.616196e-01 1.967801e+00 1.886288e-03 -3.501140e-01 1.041315e+00 9.981804e-04 < Atom coordinates: 3 H -6.956590e-01 -9.835219e-01 -1.738447e+00 -3.681269e-01 -5.204574e-01 -9.199464e-01 < Atom coordinates: 4 H -6.992997e-01 -9.841660e-01 1.703800e+00 -3.700535e-01 -5.207982e-01 9.016123e-01 < Atom coordinates: 5 H 3.499726e+00 9.826934e-01 -1.702156e+00 1.851975e+00 5.200189e-01 -9.007424e-01 < Atom coordinates: 6 H 3.458374e+00 9.902446e-01 1.719741e+00 1.830093e+00 5.240148e-01 9.100476e-01 < Atom coordinates: 7 H 3.515051e+00 -1.965800e+00 1.052626e-05 1.860085e+00 -1.040257e+00 5.570255e-06 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.409688e+00 4.008517e-03 9.965600e-04 7.459748e-01 2.121216e-03 5.273568e-04 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04 < < | i-th | atom type | px[a.u.] | py[a.u.] | pz[a.u.] | | px[u] | py[u] | pz[u] | [u] = [(g/Mol)*(angst/fs)] < Atom momenta: 0 C 1.540611e-04 -3.027754e-03 -7.369966e-04 1.283694e-02 -2.522836e-01 -6.140928e-02 < Atom momenta: 1 C -7.448003e-04 1.649056e-03 -1.691247e-05 -6.205951e-02 1.374054e-01 -1.409210e-03 < Atom momenta: 2 H -1.147023e-03 2.166363e-03 -1.829719e-05 -9.557422e-02 1.805094e-01 -1.524589e-03 < Atom momenta: 3 H -2.711198e-04 4.291152e-04 5.397038e-04 -2.259070e-02 3.575546e-02 4.497011e-02 < Atom momenta: 4 H -5.384950e-04 1.851432e-05 1.241202e-04 -4.486939e-02 1.542681e-03 1.034215e-02 < Atom momenta: 5 H 7.590480e-04 1.902232e-04 -4.260176e-04 6.324668e-02 1.585010e-02 -3.549735e-02 < Atom momenta: 6 H 9.336582e-04 1.490276e-04 4.782970e-04 7.779584e-02 1.241753e-02 3.985347e-02 < Atom momenta: 7 H 8.546711e-04 -1.574545e-03 5.610298e-05 7.121435e-02 -1.311969e-01 4.674707e-03 < < Time in [fs]: 0.200000 < ========== DONE: MD step 4 < < ========== START: MD step 5 < ********** START: AM1-SCF ********** < | RMS density | DIIS error | DIIS on/off | damping on/off | < < < < AM1-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.235179e+00 -3.361120e+01 < Energy of MO: 1 occ -8.655907e-01 -2.355411e+01 < Energy of MO: 2 occ -5.570524e-01 -1.515829e+01 < Energy of MO: 3 occ -5.516790e-01 -1.501207e+01 < Energy of MO: 4 occ -4.786090e-01 -1.302372e+01 < Energy of MO: 5 occ -4.379555e-01 -1.191747e+01 < Energy of MO: 6 occ -4.317695e-01 -1.174914e+01 < Energy of MO: 7 unocc 1.524671e-01 4.148875e+00 < Energy of MO: 8 unocc 1.566198e-01 4.261876e+00 < Energy of MO: 9 unocc 1.686368e-01 4.588879e+00 < Energy of MO: 10 unocc 1.840968e-01 5.009570e+00 < Energy of MO: 11 unocc 1.860940e-01 5.063917e+00 < Energy of MO: 12 unocc 1.889939e-01 5.142827e+00 < Energy of MO: 13 unocc 1.950117e-01 5.306580e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.246039e+01 -3.390672e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.193143e+01 5.967892e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -1.941852e-02 -3.290722e-02 -1.343813e-02 4.050367e-02 -4.935696e-02 -8.364182e-02 -3.415634e-02 1.029501e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 8.153307e-03 -2.184033e-02 5.593595e-04 2.331929e-02 2.072364e-02 -5.551259e-02 1.421750e-03 5.927173e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -2.757182e-02 -1.106689e-02 -1.399749e-02 3.284222e-02 -7.008060e-02 -2.812923e-02 -3.557809e-02 8.347661e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.164432e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.148310e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 7.497790e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 6.945567e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 7.031001e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 7.043265e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 7.030185e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 7.579611e-02 < < ********** DONE: AM1-SCF ********** < < < Energies: < | kind | [a.u.] | [eV] | < Core kinetic: 3.854889e-05 1.048977e-03 < Core repulsion: 2.193143e+01 5.967892e+02 < Electronic < (inc. core rep.): -1.246039e+01 -3.390672e+02 < Total: -1.246035e+01 -3.390661e+02 < Error: 8.608080e-09 2.342396e-07 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 3.797997e-06 3.772003e-02 -1.813097e-05 2.009814e-06 1.996058e-02 -9.594497e-06 < Atom coordinates: 1 C 2.822855e+00 -2.830533e-02 3.779035e-03 1.493790e+00 -1.497853e-02 1.999779e-03 < Atom coordinates: 2 H -6.617405e-01 1.968029e+00 1.884358e-03 -3.501780e-01 1.041436e+00 9.971595e-04 < Atom coordinates: 3 H -6.956876e-01 -9.834767e-01 -1.738390e+00 -3.681420e-01 -5.204334e-01 -9.199162e-01 < Atom coordinates: 4 H -6.993565e-01 -9.841640e-01 1.703814e+00 -3.700835e-01 -5.207971e-01 9.016193e-01 < Atom coordinates: 5 H 3.499806e+00 9.827134e-01 -1.702201e+00 1.852018e+00 5.200295e-01 -9.007661e-01 < Atom coordinates: 6 H 3.458473e+00 9.902603e-01 1.719791e+00 1.830145e+00 5.240232e-01 9.100742e-01 < Atom coordinates: 7 H 3.515141e+00 -1.965966e+00 1.644562e-05 1.860133e+00 -1.040344e+00 8.702645e-06 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.409688e+00 4.008519e-03 9.965609e-04 7.459748e-01 2.121217e-03 5.273573e-04 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04 < < | i-th | atom type | px[a.u.] | py[a.u.] | pz[a.u.] | | px[u] | py[u] | pz[u] | [u] = [(g/Mol)*(angst/fs)] < Atom momenta: 0 C 1.915832e-04 -3.780385e-03 -9.202885e-04 1.596342e-02 -3.149956e-01 -7.668183e-02 < Atom momenta: 1 C -9.294616e-04 2.059496e-03 -2.103092e-05 -7.744617e-02 1.716048e-01 -1.752374e-03 < Atom momenta: 2 H -1.432150e-03 2.703699e-03 -2.283045e-05 -1.193320e-01 2.252822e-01 -1.902318e-03 < Atom momenta: 3 H -3.390841e-04 5.360274e-04 6.739141e-04 -2.825374e-02 4.466378e-02 5.615301e-02 < Atom momenta: 4 H -6.728650e-04 2.341807e-05 1.548655e-04 -5.606559e-02 1.951280e-03 1.290397e-02 < Atom momenta: 5 H 9.483077e-04 2.372132e-04 -5.316175e-04 7.901649e-02 1.976548e-02 -4.429633e-02 < Atom momenta: 6 H 1.166506e-03 1.856869e-04 5.968734e-04 9.719762e-02 1.547211e-02 4.973369e-02 < Atom momenta: 7 H 1.067163e-03 -1.965156e-03 7.011440e-05 8.891995e-02 -1.637440e-01 5.842190e-03 < < Time in [fs]: 0.250000 < ========== DONE: MD step 5 < ********** DONE: Molecular dynamics ********** > Error in am1::Am1::DoSCF: SCF did not met convergence criterion. maxIterationsSCF=50 > > key value pairs: > backtrace: > ../src/molds(+0x2a18f) [0x563281c0a18f] > ../src/molds(+0x2a302) [0x563281c0a302] > ../src/molds(+0x1edc5) [0x563281bfedc5] > ../src/molds(+0xdbbcd) [0x563281cbbbcd] > ../src/molds(+0xf305a) [0x563281cd305a] > ../src/molds(+0xf3640) [0x563281cd3640] > ../src/molds(+0x29292) [0x563281c09292] > /lib/x86_64-linux-gnu/libc.so.6(__libc_start_main+0xea) [0x7f248a6ded0a] > ../src/molds(+0x2939a) [0x563281c0939a] < >>>>> The MolDS finished normally! <<<<< > >>>>> The MolDS finished abnormally.............. <<<<< MPI processes: 1 MKL_NUM_THREADS:2 OMP_NUM_THREADS:2 command: ../src/molds < c2h6_am1_force.in > temp.dat command: diff c2h6_am1_force.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < < < < AM1-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.235274e+00 -3.361378e+01 < Energy of MO: 1 occ -8.656521e-01 -2.355578e+01 < Energy of MO: 2 occ -5.571086e-01 -1.515982e+01 < Energy of MO: 3 occ -5.516951e-01 -1.501251e+01 < Energy of MO: 4 occ -4.786097e-01 -1.302374e+01 < Energy of MO: 5 occ -4.379987e-01 -1.191865e+01 < Energy of MO: 6 occ -4.317765e-01 -1.174933e+01 < Energy of MO: 7 unocc 1.524682e-01 4.148904e+00 < Energy of MO: 8 unocc 1.566514e-01 4.262737e+00 < Energy of MO: 9 unocc 1.686441e-01 4.589075e+00 < Energy of MO: 10 unocc 1.840915e-01 5.009425e+00 < Energy of MO: 11 unocc 1.861133e-01 5.064440e+00 < Energy of MO: 12 unocc 1.890158e-01 5.143422e+00 < Energy of MO: 13 unocc 1.950754e-01 5.308314e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.246035e+01 -3.390661e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.193282e+01 5.968271e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -1.973992e-02 -3.318982e-02 -1.358145e-02 4.093513e-02 -5.017387e-02 -8.436013e-02 -3.452062e-02 1.040467e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 7.946997e-03 -2.185424e-02 5.629465e-04 2.326111e-02 2.019926e-02 -5.554795e-02 1.430867e-03 5.912387e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -2.768691e-02 -1.133558e-02 -1.414440e-02 3.309267e-02 -7.037313e-02 -2.881219e-02 -3.595149e-02 8.411319e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.164362e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.148242e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 7.497866e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 6.944802e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 7.030497e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 7.042951e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 7.029984e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 7.579942e-02 < < ********** DONE: AM1-SCF ********** < < < < ========= Initial conditions < Energies: < | kind | [a.u.] | [eV] | < Core kinetic: 0.000000e+00 0.000000e+00 < Core repulsion: 2.193282e+01 5.968271e+02 < Electronic < (inc. core rep.): -1.246035e+01 -3.390661e+02 < Total: -1.246035e+01 -3.390661e+02 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 0.000000e+00 3.779452e-02 0.000000e+00 0.000000e+00 2.000000e-02 0.000000e+00 < Atom coordinates: 1 C 2.822873e+00 -2.834589e-02 3.779452e-03 1.493800e+00 -1.500000e-02 2.000000e-03 < Atom coordinates: 2 H -6.614042e-01 1.967394e+00 1.889726e-03 -3.500000e-01 1.041100e+00 1.000000e-03 < Atom coordinates: 3 H -6.956082e-01 -9.836025e-01 -1.738548e+00 -3.681000e-01 -5.205000e-01 -9.200000e-01 < Atom coordinates: 4 H -6.991987e-01 -9.841694e-01 1.703777e+00 -3.700000e-01 -5.208000e-01 9.016000e-01 < Atom coordinates: 5 H 3.499584e+00 9.826576e-01 -1.702076e+00 1.851900e+00 5.200000e-01 -9.007000e-01 < Atom coordinates: 6 H 3.458199e+00 9.902165e-01 1.719651e+00 1.830000e+00 5.240000e-01 9.100000e-01 < Atom coordinates: 7 H 3.514891e+00 -1.965504e+00 0.000000e+00 1.860000e+00 -1.040100e+00 0.000000e+00 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.409688e+00 4.008514e-03 9.965583e-04 7.459748e-01 2.121214e-03 5.273559e-04 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04 < < | i-th | atom type | px[a.u.] | py[a.u.] | pz[a.u.] | | px[u] | py[u] | pz[u] | [u] = [(g/Mol)*(angst/fs)] < Atom momenta: 0 C 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 < Atom momenta: 1 C 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 < Atom momenta: 2 H 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 < Atom momenta: 3 H 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 < Atom momenta: 4 H 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 < Atom momenta: 5 H 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 < Atom momenta: 6 H 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 < Atom momenta: 7 H 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 < < < ========== START: MD step 1 < ********** START: AM1-SCF ********** < | RMS density | DIIS error | DIIS on/off | damping on/off | < < < < AM1-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.235270e+00 -3.361367e+01 < Energy of MO: 1 occ -8.656496e-01 -2.355571e+01 < Energy of MO: 2 occ -5.571062e-01 -1.515975e+01 < Energy of MO: 3 occ -5.516943e-01 -1.501249e+01 < Energy of MO: 4 occ -4.786095e-01 -1.302373e+01 < Energy of MO: 5 occ -4.379969e-01 -1.191860e+01 < Energy of MO: 6 occ -4.317759e-01 -1.174932e+01 < Energy of MO: 7 unocc 1.524680e-01 4.148900e+00 < Energy of MO: 8 unocc 1.566501e-01 4.262700e+00 < Energy of MO: 9 unocc 1.686436e-01 4.589062e+00 < Energy of MO: 10 unocc 1.840914e-01 5.009423e+00 < Energy of MO: 11 unocc 1.861124e-01 5.064416e+00 < Energy of MO: 12 unocc 1.890147e-01 5.143392e+00 < Energy of MO: 13 unocc 1.950726e-01 5.308239e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.246035e+01 -3.390662e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.193276e+01 5.968256e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -1.972805e-02 -3.317930e-02 -1.357613e-02 4.091910e-02 -5.014370e-02 -8.433337e-02 -3.450708e-02 1.040060e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 7.954259e-03 -2.185448e-02 5.623874e-04 2.326381e-02 2.021771e-02 -5.554856e-02 1.429447e-03 5.913072e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -2.768230e-02 -1.132482e-02 -1.413852e-02 3.308261e-02 -7.036141e-02 -2.878482e-02 -3.593653e-02 8.408762e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.164393e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.148233e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 7.497922e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 6.944941e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 7.030604e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 7.042931e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 7.029936e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 7.579918e-02 < < ********** DONE: AM1-SCF ********** < < < Energies: < | kind | [a.u.] | [eV] | < Core kinetic: 1.552566e-06 4.224780e-05 < Core repulsion: 2.193276e+01 5.968256e+02 < Electronic < (inc. core rep.): -1.246035e+01 -3.390662e+02 < Total: -1.246035e+01 -3.390661e+02 < Error: 3.502461e-10 9.530756e-09 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 1.530186e-07 3.779154e-02 -7.262512e-07 8.097398e-08 1.999842e-02 -3.843156e-07 < Atom coordinates: 1 C 2.822872e+00 -2.834427e-02 3.779436e-03 1.493800e+00 -1.499914e-02 1.999991e-03 < Atom coordinates: 2 H -6.614176e-01 1.967419e+00 1.889511e-03 -3.500071e-01 1.041113e+00 9.998861e-04 < Atom coordinates: 3 H -6.956114e-01 -9.835974e-01 -1.738542e+00 -3.681017e-01 -5.204973e-01 -9.199966e-01 < Atom coordinates: 4 H -6.992050e-01 -9.841692e-01 1.703779e+00 -3.700033e-01 -5.207999e-01 9.016008e-01 < Atom coordinates: 5 H 3.499593e+00 9.826598e-01 -1.702081e+00 1.851905e+00 5.200012e-01 -9.007027e-01 < Atom coordinates: 6 H 3.458210e+00 9.902183e-01 1.719656e+00 1.830006e+00 5.240009e-01 9.100030e-01 < Atom coordinates: 7 H 3.514901e+00 -1.965523e+00 6.579967e-07 1.860005e+00 -1.040110e+00 3.481968e-07 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.409688e+00 4.008514e-03 9.965584e-04 7.459748e-01 2.121214e-03 5.273560e-04 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04 < < | i-th | atom type | px[a.u.] | py[a.u.] | pz[a.u.] | | px[u] | py[u] | pz[u] | [u] = [(g/Mol)*(angst/fs)] < Atom momenta: 0 C 3.885339e-05 -7.583789e-04 -1.845688e-04 3.237407e-03 -6.319093e-02 -1.537895e-02 < Atom momenta: 1 C -1.867194e-04 4.128751e-04 -4.264348e-06 -1.555815e-02 3.440227e-02 -3.553212e-04 < Atom momenta: 2 H -2.873008e-04 5.430123e-04 -4.587974e-06 -2.393897e-02 4.524579e-02 -3.822869e-04 < Atom momenta: 3 H -6.771962e-05 1.074015e-04 1.351646e-04 -5.642648e-03 8.949088e-03 1.126242e-02 < Atom momenta: 4 H -1.347095e-04 4.537103e-06 3.112524e-05 -1.122449e-02 3.780482e-04 2.593470e-03 < Atom momenta: 5 H 1.899305e-04 4.774405e-05 -1.068063e-04 1.582571e-02 3.978210e-03 -8.899494e-03 < Atom momenta: 6 H 2.336044e-04 3.745584e-05 1.199071e-04 1.946478e-02 3.120959e-03 9.991105e-03 < Atom momenta: 7 H 2.140611e-04 -3.946470e-04 1.403041e-05 1.783636e-02 -3.288344e-02 1.169065e-03 < < Time in [fs]: 0.050000 < ========== DONE: MD step 1 < < ========== START: MD step 2 < ********** START: AM1-SCF ********** < | RMS density | DIIS error | DIIS on/off | damping on/off | < < < < AM1-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.235258e+00 -3.361336e+01 < Energy of MO: 1 occ -8.656421e-01 -2.355551e+01 < Energy of MO: 2 occ -5.570994e-01 -1.515957e+01 < Energy of MO: 3 occ -5.516923e-01 -1.501243e+01 < Energy of MO: 4 occ -4.786093e-01 -1.302372e+01 < Energy of MO: 5 occ -4.379916e-01 -1.191845e+01 < Energy of MO: 6 occ -4.317750e-01 -1.174929e+01 < Energy of MO: 7 unocc 1.524680e-01 4.148900e+00 < Energy of MO: 8 unocc 1.566464e-01 4.262601e+00 < Energy of MO: 9 unocc 1.686428e-01 4.589042e+00 < Energy of MO: 10 unocc 1.840922e-01 5.009444e+00 < Energy of MO: 11 unocc 1.861102e-01 5.064356e+00 < Energy of MO: 12 unocc 1.890122e-01 5.143325e+00 < Energy of MO: 13 unocc 1.950651e-01 5.308034e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.246036e+01 -3.390663e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.193259e+01 5.968210e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -1.968986e-02 -3.314599e-02 -1.355925e-02 4.086809e-02 -5.004664e-02 -8.424873e-02 -3.446418e-02 1.038763e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 7.978622e-03 -2.185347e-02 5.616173e-04 2.327119e-02 2.027964e-02 -5.554600e-02 1.427489e-03 5.914947e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -2.766848e-02 -1.129252e-02 -1.412086e-02 3.305245e-02 -7.032628e-02 -2.870273e-02 -3.589167e-02 8.401098e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.164419e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.148237e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 7.497972e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 6.945090e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 7.030717e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 7.042955e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 7.029935e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 7.579888e-02 < < ********** DONE: AM1-SCF ********** < < < Energies: < | kind | [a.u.] | [eV] | < Core kinetic: 6.204907e-06 1.688455e-04 < Core repulsion: 2.193259e+01 5.968210e+02 < Electronic < (inc. core rep.): -1.246036e+01 -3.390663e+02 < Total: -1.246035e+01 -3.390661e+02 < Error: 1.411196e-09 3.840092e-08 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 6.114188e-07 3.778259e-02 -2.904479e-06 3.235489e-07 1.999368e-02 -1.536984e-06 < Atom coordinates: 1 C 2.822870e+00 -2.833940e-02 3.779385e-03 1.493798e+00 -1.499656e-02 1.999964e-03 < Atom coordinates: 2 H -6.614581e-01 1.967496e+00 1.888866e-03 -3.500285e-01 1.041154e+00 9.995446e-04 < Atom coordinates: 3 H -6.956209e-01 -9.835823e-01 -1.738523e+00 -3.681067e-01 -5.204893e-01 -9.199866e-01 < Atom coordinates: 4 H -6.992240e-01 -9.841685e-01 1.703783e+00 -3.700134e-01 -5.207995e-01 9.016031e-01 < Atom coordinates: 5 H 3.499620e+00 9.826666e-01 -1.702096e+00 1.851919e+00 5.200047e-01 -9.007106e-01 < Atom coordinates: 6 H 3.458243e+00 9.902235e-01 1.719673e+00 1.830023e+00 5.240037e-01 9.100119e-01 < Atom coordinates: 7 H 3.514931e+00 -1.965578e+00 2.631909e-06 1.860021e+00 -1.040139e+00 1.392746e-06 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.409688e+00 4.008515e-03 9.965587e-04 7.459748e-01 2.121215e-03 5.273561e-04 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04 < < | i-th | atom type | px[a.u.] | py[a.u.] | pz[a.u.] | | px[u] | py[u] | pz[u] | [u] = [(g/Mol)*(angst/fs)] < Atom momenta: 0 C 7.756371e-05 -1.516175e-03 -3.690085e-04 6.462894e-03 -1.263333e-01 -3.074715e-02 < Atom momenta: 1 C -3.732230e-04 8.255010e-04 -8.514574e-06 -3.109831e-02 6.878378e-02 -7.094657e-04 < Atom momenta: 2 H -5.743821e-04 1.085453e-03 -9.170673e-06 -4.785964e-02 9.044395e-02 -7.641343e-04 < Atom momenta: 3 H -1.354623e-04 2.147528e-04 2.702334e-04 -1.128721e-02 1.789399e-02 2.251684e-02 < Atom momenta: 4 H -2.693834e-04 9.109865e-06 6.221198e-05 -2.244602e-02 7.590675e-04 5.183731e-03 < Atom momenta: 5 H 3.797922e-04 9.541347e-05 -2.134915e-04 3.164569e-02 7.950202e-03 -1.778890e-02 < Atom momenta: 6 H 4.671313e-04 7.483273e-05 2.396808e-04 3.892310e-02 6.235339e-03 1.997109e-02 < Atom momenta: 7 H 4.279636e-04 -7.888878e-04 2.805901e-05 3.565950e-02 -6.573304e-02 2.337980e-03 < < Time in [fs]: 0.100000 < ========== DONE: MD step 2 < < ========== START: MD step 3 < ********** START: AM1-SCF ********** < | RMS density | DIIS error | DIIS on/off | damping on/off | < < < < AM1-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.235240e+00 -3.361285e+01 < Energy of MO: 1 occ -8.656298e-01 -2.355518e+01 < Energy of MO: 2 occ -5.570881e-01 -1.515926e+01 < Energy of MO: 3 occ -5.516891e-01 -1.501234e+01 < Energy of MO: 4 occ -4.786092e-01 -1.302372e+01 < Energy of MO: 5 occ -4.379829e-01 -1.191822e+01 < Energy of MO: 6 occ -4.317737e-01 -1.174925e+01 < Energy of MO: 7 unocc 1.524678e-01 4.148894e+00 < Energy of MO: 8 unocc 1.566401e-01 4.262428e+00 < Energy of MO: 9 unocc 1.686415e-01 4.589004e+00 < Energy of MO: 10 unocc 1.840933e-01 5.009474e+00 < Energy of MO: 11 unocc 1.861063e-01 5.064252e+00 < Energy of MO: 12 unocc 1.890078e-01 5.143206e+00 < Energy of MO: 13 unocc 1.950524e-01 5.307688e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.246036e+01 -3.390665e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.193231e+01 5.968134e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -1.962550e-02 -3.308970e-02 -1.353076e-02 4.078198e-02 -4.988305e-02 -8.410564e-02 -3.439177e-02 1.036575e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 8.019957e-03 -2.185097e-02 5.607009e-04 2.328302e-02 2.038470e-02 -5.553963e-02 1.425160e-03 5.917954e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -2.764545e-02 -1.123873e-02 -1.409146e-02 3.300226e-02 -7.026775e-02 -2.856601e-02 -3.581693e-02 8.388341e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.164424e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.148247e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 7.497915e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 6.945228e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 7.030797e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 7.043013e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 7.029976e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 7.579789e-02 < < ********** DONE: AM1-SCF ********** < < < Energies: < | kind | [a.u.] | [eV] | < Core kinetic: 1.394113e-05 3.793604e-04 < Core repulsion: 2.193231e+01 5.968134e+02 < Electronic < (inc. core rep.): -1.246036e+01 -3.390665e+02 < Total: -1.246035e+01 -3.390661e+02 < Error: 3.134435e-09 8.529300e-08 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 1.373605e-06 3.776768e-02 -6.533177e-06 7.268804e-07 1.998580e-02 -3.457209e-06 < Atom coordinates: 1 C 2.822866e+00 -2.833128e-02 3.779302e-03 1.493797e+00 -1.499227e-02 1.999920e-03 < Atom coordinates: 2 H -6.615254e-01 1.967623e+00 1.887791e-03 -3.500641e-01 1.041221e+00 9.989758e-04 < Atom coordinates: 3 H -6.956368e-01 -9.835571e-01 -1.738491e+00 -3.681151e-01 -5.204760e-01 -9.199698e-01 < Atom coordinates: 4 H -6.992555e-01 -9.841675e-01 1.703790e+00 -3.700301e-01 -5.207990e-01 9.016069e-01 < Atom coordinates: 5 H 3.499664e+00 9.826777e-01 -1.702121e+00 1.851942e+00 5.200107e-01 -9.007238e-01 < Atom coordinates: 6 H 3.458297e+00 9.902323e-01 1.719701e+00 1.830052e+00 5.240084e-01 9.100268e-01 < Atom coordinates: 7 H 3.514981e+00 -1.965671e+00 5.921477e-06 1.860048e+00 -1.040188e+00 3.133511e-06 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.409688e+00 4.008516e-03 9.965592e-04 7.459748e-01 2.121215e-03 5.273564e-04 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04 < < | i-th | atom type | px[a.u.] | py[a.u.] | pz[a.u.] | | px[u] | py[u] | pz[u] | [u] = [(g/Mol)*(angst/fs)] < Atom momenta: 0 C 1.160098e-04 -2.272825e-03 -5.531938e-04 9.666363e-03 -1.893802e-01 -4.609415e-02 < Atom momenta: 1 C -5.593180e-04 1.237642e-03 -1.273553e-05 -4.660444e-02 1.031249e-01 -1.061172e-03 < Atom momenta: 2 H -8.610286e-04 1.626759e-03 -1.374221e-05 -7.174408e-02 1.355476e-01 -1.145051e-03 < Atom momenta: 3 H -2.032539e-04 3.220070e-04 4.051117e-04 -1.693587e-02 2.683081e-02 3.375540e-02 < Atom momenta: 4 H -4.039897e-04 1.375676e-05 9.322293e-05 -3.366191e-02 1.146264e-03 7.767678e-03 < Atom momenta: 5 H 5.695203e-04 1.429317e-04 -3.199354e-04 4.745453e-02 1.190960e-02 -2.665820e-02 < Atom momenta: 6 H 7.005077e-04 1.120499e-04 3.591885e-04 5.836888e-02 9.336413e-03 2.992891e-02 < Atom momenta: 7 H 6.415525e-04 -1.182322e-03 4.208386e-05 5.345652e-02 -9.851541e-02 3.506583e-03 < < Time in [fs]: 0.150000 < ========== DONE: MD step 3 < < ========== START: MD step 4 < ********** START: AM1-SCF ********** < | RMS density | DIIS error | DIIS on/off | damping on/off | < < < < AM1-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.235213e+00 -3.361213e+01 < Energy of MO: 1 occ -8.656127e-01 -2.355471e+01 < Energy of MO: 2 occ -5.570725e-01 -1.515883e+01 < Energy of MO: 3 occ -5.516847e-01 -1.501222e+01 < Energy of MO: 4 occ -4.786091e-01 -1.302372e+01 < Energy of MO: 5 occ -4.379709e-01 -1.191789e+01 < Energy of MO: 6 occ -4.317719e-01 -1.174920e+01 < Energy of MO: 7 unocc 1.524675e-01 4.148886e+00 < Energy of MO: 8 unocc 1.566312e-01 4.262186e+00 < Energy of MO: 9 unocc 1.686394e-01 4.588949e+00 < Energy of MO: 10 unocc 1.840948e-01 5.009516e+00 < Energy of MO: 11 unocc 1.861009e-01 5.064105e+00 < Energy of MO: 12 unocc 1.890017e-01 5.143040e+00 < Energy of MO: 13 unocc 1.950345e-01 5.307202e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.246038e+01 -3.390668e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.193193e+01 5.968028e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -1.953490e-02 -3.300982e-02 -1.349021e-02 4.066013e-02 -4.965278e-02 -8.390260e-02 -3.428871e-02 1.033478e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 8.078326e-03 -2.184632e-02 5.601144e-04 2.329882e-02 2.053306e-02 -5.552782e-02 1.423669e-03 5.921969e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -2.761323e-02 -1.116350e-02 -1.405033e-02 3.293214e-02 -7.018584e-02 -2.837478e-02 -3.571238e-02 8.370516e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.164429e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.148274e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 7.497862e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 6.945378e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 7.030888e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 7.043123e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 7.030067e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 7.579711e-02 < < ********** DONE: AM1-SCF ********** < < < Energies: < | kind | [a.u.] | [eV] | < Core kinetic: 2.473477e-05 6.730726e-04 < Core repulsion: 2.193193e+01 5.968028e+02 < Electronic < (inc. core rep.): -1.246038e+01 -3.390668e+02 < Total: -1.246035e+01 -3.390661e+02 < Error: 5.520974e-09 1.502345e-07 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 2.437014e-06 3.774682e-02 -1.160985e-05 1.289612e-06 1.997476e-02 -6.143667e-06 < Atom coordinates: 1 C 2.822861e+00 -2.831992e-02 3.779185e-03 1.493794e+00 -1.498626e-02 1.999858e-03 < Atom coordinates: 2 H -6.616196e-01 1.967801e+00 1.886288e-03 -3.501140e-01 1.041315e+00 9.981804e-04 < Atom coordinates: 3 H -6.956590e-01 -9.835219e-01 -1.738447e+00 -3.681269e-01 -5.204574e-01 -9.199464e-01 < Atom coordinates: 4 H -6.992997e-01 -9.841660e-01 1.703800e+00 -3.700535e-01 -5.207982e-01 9.016123e-01 < Atom coordinates: 5 H 3.499726e+00 9.826934e-01 -1.702156e+00 1.851975e+00 5.200189e-01 -9.007424e-01 < Atom coordinates: 6 H 3.458374e+00 9.902446e-01 1.719741e+00 1.830093e+00 5.240148e-01 9.100476e-01 < Atom coordinates: 7 H 3.515051e+00 -1.965800e+00 1.052626e-05 1.860085e+00 -1.040257e+00 5.570255e-06 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.409688e+00 4.008517e-03 9.965600e-04 7.459748e-01 2.121216e-03 5.273568e-04 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04 < < | i-th | atom type | px[a.u.] | py[a.u.] | pz[a.u.] | | px[u] | py[u] | pz[u] | [u] = [(g/Mol)*(angst/fs)] < Atom momenta: 0 C 1.540611e-04 -3.027754e-03 -7.369966e-04 1.283694e-02 -2.522836e-01 -6.140928e-02 < Atom momenta: 1 C -7.448003e-04 1.649056e-03 -1.691247e-05 -6.205951e-02 1.374054e-01 -1.409210e-03 < Atom momenta: 2 H -1.147023e-03 2.166363e-03 -1.829719e-05 -9.557422e-02 1.805094e-01 -1.524589e-03 < Atom momenta: 3 H -2.711198e-04 4.291152e-04 5.397038e-04 -2.259070e-02 3.575546e-02 4.497011e-02 < Atom momenta: 4 H -5.384950e-04 1.851432e-05 1.241202e-04 -4.486939e-02 1.542681e-03 1.034215e-02 < Atom momenta: 5 H 7.590480e-04 1.902232e-04 -4.260176e-04 6.324668e-02 1.585010e-02 -3.549735e-02 < Atom momenta: 6 H 9.336582e-04 1.490276e-04 4.782970e-04 7.779584e-02 1.241753e-02 3.985347e-02 < Atom momenta: 7 H 8.546711e-04 -1.574545e-03 5.610298e-05 7.121435e-02 -1.311969e-01 4.674707e-03 < < Time in [fs]: 0.200000 < ========== DONE: MD step 4 < < ========== START: MD step 5 < ********** START: AM1-SCF ********** < | RMS density | DIIS error | DIIS on/off | damping on/off | < < < < AM1-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.235179e+00 -3.361120e+01 < Energy of MO: 1 occ -8.655907e-01 -2.355411e+01 < Energy of MO: 2 occ -5.570524e-01 -1.515829e+01 < Energy of MO: 3 occ -5.516790e-01 -1.501207e+01 < Energy of MO: 4 occ -4.786090e-01 -1.302372e+01 < Energy of MO: 5 occ -4.379555e-01 -1.191747e+01 < Energy of MO: 6 occ -4.317695e-01 -1.174914e+01 < Energy of MO: 7 unocc 1.524671e-01 4.148875e+00 < Energy of MO: 8 unocc 1.566198e-01 4.261876e+00 < Energy of MO: 9 unocc 1.686368e-01 4.588879e+00 < Energy of MO: 10 unocc 1.840968e-01 5.009570e+00 < Energy of MO: 11 unocc 1.860940e-01 5.063917e+00 < Energy of MO: 12 unocc 1.889939e-01 5.142827e+00 < Energy of MO: 13 unocc 1.950117e-01 5.306580e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.246039e+01 -3.390672e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.193143e+01 5.967892e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -1.941852e-02 -3.290722e-02 -1.343813e-02 4.050367e-02 -4.935696e-02 -8.364182e-02 -3.415634e-02 1.029501e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 8.153307e-03 -2.184033e-02 5.593595e-04 2.331929e-02 2.072364e-02 -5.551259e-02 1.421750e-03 5.927173e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -2.757182e-02 -1.106689e-02 -1.399749e-02 3.284222e-02 -7.008060e-02 -2.812923e-02 -3.557809e-02 8.347661e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.164432e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.148310e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 7.497790e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 6.945567e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 7.031001e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 7.043265e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 7.030185e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 7.579611e-02 < < ********** DONE: AM1-SCF ********** < < < Energies: < | kind | [a.u.] | [eV] | < Core kinetic: 3.854889e-05 1.048977e-03 < Core repulsion: 2.193143e+01 5.967892e+02 < Electronic < (inc. core rep.): -1.246039e+01 -3.390672e+02 < Total: -1.246035e+01 -3.390661e+02 < Error: 8.608080e-09 2.342396e-07 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 3.797997e-06 3.772003e-02 -1.813097e-05 2.009814e-06 1.996058e-02 -9.594497e-06 < Atom coordinates: 1 C 2.822855e+00 -2.830533e-02 3.779035e-03 1.493790e+00 -1.497853e-02 1.999779e-03 < Atom coordinates: 2 H -6.617405e-01 1.968029e+00 1.884358e-03 -3.501780e-01 1.041436e+00 9.971595e-04 < Atom coordinates: 3 H -6.956876e-01 -9.834767e-01 -1.738390e+00 -3.681420e-01 -5.204334e-01 -9.199162e-01 < Atom coordinates: 4 H -6.993565e-01 -9.841640e-01 1.703814e+00 -3.700835e-01 -5.207971e-01 9.016193e-01 < Atom coordinates: 5 H 3.499806e+00 9.827134e-01 -1.702201e+00 1.852018e+00 5.200295e-01 -9.007661e-01 < Atom coordinates: 6 H 3.458473e+00 9.902603e-01 1.719791e+00 1.830145e+00 5.240232e-01 9.100742e-01 < Atom coordinates: 7 H 3.515141e+00 -1.965966e+00 1.644562e-05 1.860133e+00 -1.040344e+00 8.702645e-06 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.409688e+00 4.008519e-03 9.965609e-04 7.459748e-01 2.121217e-03 5.273573e-04 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04 < < | i-th | atom type | px[a.u.] | py[a.u.] | pz[a.u.] | | px[u] | py[u] | pz[u] | [u] = [(g/Mol)*(angst/fs)] < Atom momenta: 0 C 1.915832e-04 -3.780385e-03 -9.202885e-04 1.596342e-02 -3.149956e-01 -7.668183e-02 < Atom momenta: 1 C -9.294616e-04 2.059496e-03 -2.103092e-05 -7.744617e-02 1.716048e-01 -1.752374e-03 < Atom momenta: 2 H -1.432150e-03 2.703699e-03 -2.283045e-05 -1.193320e-01 2.252822e-01 -1.902318e-03 < Atom momenta: 3 H -3.390841e-04 5.360274e-04 6.739141e-04 -2.825374e-02 4.466378e-02 5.615301e-02 < Atom momenta: 4 H -6.728650e-04 2.341807e-05 1.548655e-04 -5.606559e-02 1.951280e-03 1.290397e-02 < Atom momenta: 5 H 9.483077e-04 2.372132e-04 -5.316175e-04 7.901649e-02 1.976548e-02 -4.429633e-02 < Atom momenta: 6 H 1.166506e-03 1.856869e-04 5.968734e-04 9.719762e-02 1.547211e-02 4.973369e-02 < Atom momenta: 7 H 1.067163e-03 -1.965156e-03 7.011440e-05 8.891995e-02 -1.637440e-01 5.842190e-03 < < Time in [fs]: 0.250000 < ========== DONE: MD step 5 < ********** DONE: Molecular dynamics ********** > Error in am1::Am1::DoSCF: SCF did not met convergence criterion. maxIterationsSCF=50 > > key value pairs: > backtrace: > ../src/molds(+0x2a18f) [0x5590fff8918f] > ../src/molds(+0x2a302) [0x5590fff89302] > ../src/molds(+0x1edc5) [0x5590fff7ddc5] > ../src/molds(+0xdbbcd) [0x55910003abcd] > ../src/molds(+0xf305a) [0x55910005205a] > ../src/molds(+0xf3640) [0x559100052640] > ../src/molds(+0x29292) [0x5590fff88292] > /lib/x86_64-linux-gnu/libc.so.6(__libc_start_main+0xea) [0x7f5cfd58ed0a] > ../src/molds(+0x2939a) [0x5590fff8839a] < >>>>> The MolDS finished normally! <<<<< > >>>>> The MolDS finished abnormally.............. <<<<< MPI processes: 2 MKL_NUM_THREADS:4 OMP_NUM_THREADS:2 command: mpirun -np 2 ../src/molds c2h6_am1_force.in > temp.dat command: diff c2h6_am1_force.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < < < < AM1-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.235274e+00 -3.361378e+01 < Energy of MO: 1 occ -8.656521e-01 -2.355578e+01 < Energy of MO: 2 occ -5.571086e-01 -1.515982e+01 < Energy of MO: 3 occ -5.516951e-01 -1.501251e+01 < Energy of MO: 4 occ -4.786097e-01 -1.302374e+01 < Energy of MO: 5 occ -4.379987e-01 -1.191865e+01 < Energy of MO: 6 occ -4.317765e-01 -1.174933e+01 < Energy of MO: 7 unocc 1.524682e-01 4.148904e+00 < Energy of MO: 8 unocc 1.566514e-01 4.262737e+00 < Energy of MO: 9 unocc 1.686441e-01 4.589075e+00 < Energy of MO: 10 unocc 1.840915e-01 5.009425e+00 < Energy of MO: 11 unocc 1.861133e-01 5.064440e+00 < Energy of MO: 12 unocc 1.890158e-01 5.143422e+00 < Energy of MO: 13 unocc 1.950754e-01 5.308314e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.246035e+01 -3.390661e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.193282e+01 5.968271e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -1.973992e-02 -3.318982e-02 -1.358145e-02 4.093513e-02 -5.017387e-02 -8.436013e-02 -3.452062e-02 1.040467e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 7.946997e-03 -2.185424e-02 5.629465e-04 2.326111e-02 2.019926e-02 -5.554795e-02 1.430867e-03 5.912387e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -2.768691e-02 -1.133558e-02 -1.414440e-02 3.309267e-02 -7.037313e-02 -2.881219e-02 -3.595149e-02 8.411319e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.164362e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.148242e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 7.497866e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 6.944802e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 7.030497e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 7.042951e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 7.029984e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 7.579942e-02 < < ********** DONE: AM1-SCF ********** < < < < ========= Initial conditions < Energies: < | kind | [a.u.] | [eV] | < Core kinetic: 0.000000e+00 0.000000e+00 < Core repulsion: 2.193282e+01 5.968271e+02 < Electronic < (inc. core rep.): -1.246035e+01 -3.390661e+02 < Total: -1.246035e+01 -3.390661e+02 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 0.000000e+00 3.779452e-02 0.000000e+00 0.000000e+00 2.000000e-02 0.000000e+00 < Atom coordinates: 1 C 2.822873e+00 -2.834589e-02 3.779452e-03 1.493800e+00 -1.500000e-02 2.000000e-03 < Atom coordinates: 2 H -6.614042e-01 1.967394e+00 1.889726e-03 -3.500000e-01 1.041100e+00 1.000000e-03 < Atom coordinates: 3 H -6.956082e-01 -9.836025e-01 -1.738548e+00 -3.681000e-01 -5.205000e-01 -9.200000e-01 < Atom coordinates: 4 H -6.991987e-01 -9.841694e-01 1.703777e+00 -3.700000e-01 -5.208000e-01 9.016000e-01 < Atom coordinates: 5 H 3.499584e+00 9.826576e-01 -1.702076e+00 1.851900e+00 5.200000e-01 -9.007000e-01 < Atom coordinates: 6 H 3.458199e+00 9.902165e-01 1.719651e+00 1.830000e+00 5.240000e-01 9.100000e-01 < Atom coordinates: 7 H 3.514891e+00 -1.965504e+00 0.000000e+00 1.860000e+00 -1.040100e+00 0.000000e+00 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.409688e+00 4.008514e-03 9.965583e-04 7.459748e-01 2.121214e-03 5.273559e-04 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04 < < | i-th | atom type | px[a.u.] | py[a.u.] | pz[a.u.] | | px[u] | py[u] | pz[u] | [u] = [(g/Mol)*(angst/fs)] < Atom momenta: 0 C 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 < Atom momenta: 1 C 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 < Atom momenta: 2 H 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 < Atom momenta: 3 H 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 < Atom momenta: 4 H 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 < Atom momenta: 5 H 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 < Atom momenta: 6 H 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 < Atom momenta: 7 H 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 < < < ========== START: MD step 1 < ********** START: AM1-SCF ********** < | RMS density | DIIS error | DIIS on/off | damping on/off | < < < < AM1-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.235270e+00 -3.361367e+01 < Energy of MO: 1 occ -8.656496e-01 -2.355571e+01 < Energy of MO: 2 occ -5.571062e-01 -1.515975e+01 < Energy of MO: 3 occ -5.516943e-01 -1.501249e+01 < Energy of MO: 4 occ -4.786095e-01 -1.302373e+01 < Energy of MO: 5 occ -4.379969e-01 -1.191860e+01 < Energy of MO: 6 occ -4.317759e-01 -1.174932e+01 < Energy of MO: 7 unocc 1.524680e-01 4.148900e+00 < Energy of MO: 8 unocc 1.566501e-01 4.262700e+00 < Energy of MO: 9 unocc 1.686436e-01 4.589062e+00 < Energy of MO: 10 unocc 1.840914e-01 5.009423e+00 < Energy of MO: 11 unocc 1.861124e-01 5.064416e+00 < Energy of MO: 12 unocc 1.890147e-01 5.143392e+00 < Energy of MO: 13 unocc 1.950726e-01 5.308239e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.246035e+01 -3.390662e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.193276e+01 5.968256e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -1.972805e-02 -3.317930e-02 -1.357613e-02 4.091910e-02 -5.014370e-02 -8.433337e-02 -3.450708e-02 1.040060e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 7.954259e-03 -2.185448e-02 5.623874e-04 2.326381e-02 2.021771e-02 -5.554856e-02 1.429447e-03 5.913072e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -2.768230e-02 -1.132482e-02 -1.413852e-02 3.308261e-02 -7.036141e-02 -2.878482e-02 -3.593653e-02 8.408762e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.164393e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.148233e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 7.497922e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 6.944941e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 7.030604e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 7.042931e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 7.029936e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 7.579918e-02 < < ********** DONE: AM1-SCF ********** < < < Energies: < | kind | [a.u.] | [eV] | < Core kinetic: 1.552566e-06 4.224780e-05 < Core repulsion: 2.193276e+01 5.968256e+02 < Electronic < (inc. core rep.): -1.246035e+01 -3.390662e+02 < Total: -1.246035e+01 -3.390661e+02 < Error: 3.502461e-10 9.530756e-09 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 1.530186e-07 3.779154e-02 -7.262512e-07 8.097398e-08 1.999842e-02 -3.843156e-07 < Atom coordinates: 1 C 2.822872e+00 -2.834427e-02 3.779436e-03 1.493800e+00 -1.499914e-02 1.999991e-03 < Atom coordinates: 2 H -6.614176e-01 1.967419e+00 1.889511e-03 -3.500071e-01 1.041113e+00 9.998861e-04 < Atom coordinates: 3 H -6.956114e-01 -9.835974e-01 -1.738542e+00 -3.681017e-01 -5.204973e-01 -9.199966e-01 < Atom coordinates: 4 H -6.992050e-01 -9.841692e-01 1.703779e+00 -3.700033e-01 -5.207999e-01 9.016008e-01 < Atom coordinates: 5 H 3.499593e+00 9.826598e-01 -1.702081e+00 1.851905e+00 5.200012e-01 -9.007027e-01 < Atom coordinates: 6 H 3.458210e+00 9.902183e-01 1.719656e+00 1.830006e+00 5.240009e-01 9.100030e-01 < Atom coordinates: 7 H 3.514901e+00 -1.965523e+00 6.579967e-07 1.860005e+00 -1.040110e+00 3.481968e-07 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.409688e+00 4.008514e-03 9.965584e-04 7.459748e-01 2.121214e-03 5.273560e-04 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04 < < | i-th | atom type | px[a.u.] | py[a.u.] | pz[a.u.] | | px[u] | py[u] | pz[u] | [u] = [(g/Mol)*(angst/fs)] < Atom momenta: 0 C 3.885339e-05 -7.583789e-04 -1.845688e-04 3.237407e-03 -6.319093e-02 -1.537895e-02 < Atom momenta: 1 C -1.867194e-04 4.128751e-04 -4.264348e-06 -1.555815e-02 3.440227e-02 -3.553212e-04 < Atom momenta: 2 H -2.873008e-04 5.430123e-04 -4.587974e-06 -2.393897e-02 4.524579e-02 -3.822869e-04 < Atom momenta: 3 H -6.771962e-05 1.074015e-04 1.351646e-04 -5.642648e-03 8.949088e-03 1.126242e-02 < Atom momenta: 4 H -1.347095e-04 4.537103e-06 3.112524e-05 -1.122449e-02 3.780482e-04 2.593470e-03 < Atom momenta: 5 H 1.899305e-04 4.774405e-05 -1.068063e-04 1.582571e-02 3.978210e-03 -8.899494e-03 < Atom momenta: 6 H 2.336044e-04 3.745584e-05 1.199071e-04 1.946478e-02 3.120959e-03 9.991105e-03 < Atom momenta: 7 H 2.140611e-04 -3.946470e-04 1.403041e-05 1.783636e-02 -3.288344e-02 1.169065e-03 < < Time in [fs]: 0.050000 < ========== DONE: MD step 1 < < ========== START: MD step 2 < ********** START: AM1-SCF ********** < | RMS density | DIIS error | DIIS on/off | damping on/off | < < < < AM1-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.235258e+00 -3.361336e+01 < Energy of MO: 1 occ -8.656421e-01 -2.355551e+01 < Energy of MO: 2 occ -5.570994e-01 -1.515957e+01 < Energy of MO: 3 occ -5.516923e-01 -1.501243e+01 < Energy of MO: 4 occ -4.786093e-01 -1.302372e+01 < Energy of MO: 5 occ -4.379916e-01 -1.191845e+01 < Energy of MO: 6 occ -4.317750e-01 -1.174929e+01 < Energy of MO: 7 unocc 1.524680e-01 4.148900e+00 < Energy of MO: 8 unocc 1.566464e-01 4.262601e+00 < Energy of MO: 9 unocc 1.686428e-01 4.589042e+00 < Energy of MO: 10 unocc 1.840922e-01 5.009444e+00 < Energy of MO: 11 unocc 1.861102e-01 5.064356e+00 < Energy of MO: 12 unocc 1.890122e-01 5.143325e+00 < Energy of MO: 13 unocc 1.950651e-01 5.308034e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.246036e+01 -3.390663e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.193259e+01 5.968210e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -1.968986e-02 -3.314599e-02 -1.355925e-02 4.086809e-02 -5.004664e-02 -8.424873e-02 -3.446418e-02 1.038763e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 7.978622e-03 -2.185347e-02 5.616173e-04 2.327119e-02 2.027964e-02 -5.554600e-02 1.427489e-03 5.914947e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -2.766848e-02 -1.129252e-02 -1.412086e-02 3.305245e-02 -7.032628e-02 -2.870273e-02 -3.589167e-02 8.401098e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.164419e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.148237e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 7.497972e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 6.945090e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 7.030717e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 7.042955e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 7.029935e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 7.579888e-02 < < ********** DONE: AM1-SCF ********** < < < Energies: < | kind | [a.u.] | [eV] | < Core kinetic: 6.204907e-06 1.688455e-04 < Core repulsion: 2.193259e+01 5.968210e+02 < Electronic < (inc. core rep.): -1.246036e+01 -3.390663e+02 < Total: -1.246035e+01 -3.390661e+02 < Error: 1.411196e-09 3.840092e-08 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 6.114188e-07 3.778259e-02 -2.904479e-06 3.235489e-07 1.999368e-02 -1.536984e-06 < Atom coordinates: 1 C 2.822870e+00 -2.833940e-02 3.779385e-03 1.493798e+00 -1.499656e-02 1.999964e-03 < Atom coordinates: 2 H -6.614581e-01 1.967496e+00 1.888866e-03 -3.500285e-01 1.041154e+00 9.995446e-04 < Atom coordinates: 3 H -6.956209e-01 -9.835823e-01 -1.738523e+00 -3.681067e-01 -5.204893e-01 -9.199866e-01 < Atom coordinates: 4 H -6.992240e-01 -9.841685e-01 1.703783e+00 -3.700134e-01 -5.207995e-01 9.016031e-01 < Atom coordinates: 5 H 3.499620e+00 9.826666e-01 -1.702096e+00 1.851919e+00 5.200047e-01 -9.007106e-01 < Atom coordinates: 6 H 3.458243e+00 9.902235e-01 1.719673e+00 1.830023e+00 5.240037e-01 9.100119e-01 < Atom coordinates: 7 H 3.514931e+00 -1.965578e+00 2.631909e-06 1.860021e+00 -1.040139e+00 1.392746e-06 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.409688e+00 4.008515e-03 9.965587e-04 7.459748e-01 2.121215e-03 5.273561e-04 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04 < < | i-th | atom type | px[a.u.] | py[a.u.] | pz[a.u.] | | px[u] | py[u] | pz[u] | [u] = [(g/Mol)*(angst/fs)] < Atom momenta: 0 C 7.756371e-05 -1.516175e-03 -3.690085e-04 6.462894e-03 -1.263333e-01 -3.074715e-02 < Atom momenta: 1 C -3.732230e-04 8.255010e-04 -8.514574e-06 -3.109831e-02 6.878378e-02 -7.094657e-04 < Atom momenta: 2 H -5.743821e-04 1.085453e-03 -9.170673e-06 -4.785964e-02 9.044395e-02 -7.641343e-04 < Atom momenta: 3 H -1.354623e-04 2.147528e-04 2.702334e-04 -1.128721e-02 1.789399e-02 2.251684e-02 < Atom momenta: 4 H -2.693834e-04 9.109865e-06 6.221198e-05 -2.244602e-02 7.590675e-04 5.183731e-03 < Atom momenta: 5 H 3.797922e-04 9.541347e-05 -2.134915e-04 3.164569e-02 7.950202e-03 -1.778890e-02 < Atom momenta: 6 H 4.671313e-04 7.483273e-05 2.396808e-04 3.892310e-02 6.235339e-03 1.997109e-02 < Atom momenta: 7 H 4.279636e-04 -7.888878e-04 2.805901e-05 3.565950e-02 -6.573304e-02 2.337980e-03 < < Time in [fs]: 0.100000 < ========== DONE: MD step 2 < < ========== START: MD step 3 < ********** START: AM1-SCF ********** < | RMS density | DIIS error | DIIS on/off | damping on/off | < < < < AM1-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.235240e+00 -3.361285e+01 < Energy of MO: 1 occ -8.656298e-01 -2.355518e+01 < Energy of MO: 2 occ -5.570881e-01 -1.515926e+01 < Energy of MO: 3 occ -5.516891e-01 -1.501234e+01 < Energy of MO: 4 occ -4.786092e-01 -1.302372e+01 < Energy of MO: 5 occ -4.379829e-01 -1.191822e+01 < Energy of MO: 6 occ -4.317737e-01 -1.174925e+01 < Energy of MO: 7 unocc 1.524678e-01 4.148894e+00 < Energy of MO: 8 unocc 1.566401e-01 4.262428e+00 < Energy of MO: 9 unocc 1.686415e-01 4.589004e+00 < Energy of MO: 10 unocc 1.840933e-01 5.009474e+00 < Energy of MO: 11 unocc 1.861063e-01 5.064252e+00 < Energy of MO: 12 unocc 1.890078e-01 5.143206e+00 < Energy of MO: 13 unocc 1.950524e-01 5.307688e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.246036e+01 -3.390665e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.193231e+01 5.968134e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -1.962550e-02 -3.308970e-02 -1.353076e-02 4.078198e-02 -4.988305e-02 -8.410564e-02 -3.439177e-02 1.036575e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 8.019957e-03 -2.185097e-02 5.607009e-04 2.328302e-02 2.038470e-02 -5.553963e-02 1.425160e-03 5.917954e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -2.764545e-02 -1.123873e-02 -1.409146e-02 3.300226e-02 -7.026775e-02 -2.856601e-02 -3.581693e-02 8.388341e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.164424e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.148247e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 7.497915e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 6.945228e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 7.030797e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 7.043013e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 7.029976e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 7.579789e-02 < < ********** DONE: AM1-SCF ********** < < < Energies: < | kind | [a.u.] | [eV] | < Core kinetic: 1.394113e-05 3.793604e-04 < Core repulsion: 2.193231e+01 5.968134e+02 < Electronic < (inc. core rep.): -1.246036e+01 -3.390665e+02 < Total: -1.246035e+01 -3.390661e+02 < Error: 3.134435e-09 8.529300e-08 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 1.373605e-06 3.776768e-02 -6.533177e-06 7.268804e-07 1.998580e-02 -3.457209e-06 < Atom coordinates: 1 C 2.822866e+00 -2.833128e-02 3.779302e-03 1.493797e+00 -1.499227e-02 1.999920e-03 < Atom coordinates: 2 H -6.615254e-01 1.967623e+00 1.887791e-03 -3.500641e-01 1.041221e+00 9.989758e-04 < Atom coordinates: 3 H -6.956368e-01 -9.835571e-01 -1.738491e+00 -3.681151e-01 -5.204760e-01 -9.199698e-01 < Atom coordinates: 4 H -6.992555e-01 -9.841675e-01 1.703790e+00 -3.700301e-01 -5.207990e-01 9.016069e-01 < Atom coordinates: 5 H 3.499664e+00 9.826777e-01 -1.702121e+00 1.851942e+00 5.200107e-01 -9.007238e-01 < Atom coordinates: 6 H 3.458297e+00 9.902323e-01 1.719701e+00 1.830052e+00 5.240084e-01 9.100268e-01 < Atom coordinates: 7 H 3.514981e+00 -1.965671e+00 5.921477e-06 1.860048e+00 -1.040188e+00 3.133511e-06 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.409688e+00 4.008516e-03 9.965592e-04 7.459748e-01 2.121215e-03 5.273564e-04 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04 < < | i-th | atom type | px[a.u.] | py[a.u.] | pz[a.u.] | | px[u] | py[u] | pz[u] | [u] = [(g/Mol)*(angst/fs)] < Atom momenta: 0 C 1.160098e-04 -2.272825e-03 -5.531938e-04 9.666363e-03 -1.893802e-01 -4.609415e-02 < Atom momenta: 1 C -5.593180e-04 1.237642e-03 -1.273553e-05 -4.660444e-02 1.031249e-01 -1.061172e-03 < Atom momenta: 2 H -8.610286e-04 1.626759e-03 -1.374221e-05 -7.174408e-02 1.355476e-01 -1.145051e-03 < Atom momenta: 3 H -2.032539e-04 3.220070e-04 4.051117e-04 -1.693587e-02 2.683081e-02 3.375540e-02 < Atom momenta: 4 H -4.039897e-04 1.375676e-05 9.322293e-05 -3.366191e-02 1.146264e-03 7.767678e-03 < Atom momenta: 5 H 5.695203e-04 1.429317e-04 -3.199354e-04 4.745453e-02 1.190960e-02 -2.665820e-02 < Atom momenta: 6 H 7.005077e-04 1.120499e-04 3.591885e-04 5.836888e-02 9.336413e-03 2.992891e-02 < Atom momenta: 7 H 6.415525e-04 -1.182322e-03 4.208386e-05 5.345652e-02 -9.851541e-02 3.506583e-03 < < Time in [fs]: 0.150000 < ========== DONE: MD step 3 < < ========== START: MD step 4 < ********** START: AM1-SCF ********** < | RMS density | DIIS error | DIIS on/off | damping on/off | < < < < AM1-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.235213e+00 -3.361213e+01 < Energy of MO: 1 occ -8.656127e-01 -2.355471e+01 < Energy of MO: 2 occ -5.570725e-01 -1.515883e+01 < Energy of MO: 3 occ -5.516847e-01 -1.501222e+01 < Energy of MO: 4 occ -4.786091e-01 -1.302372e+01 < Energy of MO: 5 occ -4.379709e-01 -1.191789e+01 < Energy of MO: 6 occ -4.317719e-01 -1.174920e+01 < Energy of MO: 7 unocc 1.524675e-01 4.148886e+00 < Energy of MO: 8 unocc 1.566312e-01 4.262186e+00 < Energy of MO: 9 unocc 1.686394e-01 4.588949e+00 < Energy of MO: 10 unocc 1.840948e-01 5.009516e+00 < Energy of MO: 11 unocc 1.861009e-01 5.064105e+00 < Energy of MO: 12 unocc 1.890017e-01 5.143040e+00 < Energy of MO: 13 unocc 1.950345e-01 5.307202e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.246038e+01 -3.390668e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.193193e+01 5.968028e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -1.953490e-02 -3.300982e-02 -1.349021e-02 4.066013e-02 -4.965278e-02 -8.390260e-02 -3.428871e-02 1.033478e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 8.078326e-03 -2.184632e-02 5.601144e-04 2.329882e-02 2.053306e-02 -5.552782e-02 1.423669e-03 5.921969e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -2.761323e-02 -1.116350e-02 -1.405033e-02 3.293214e-02 -7.018584e-02 -2.837478e-02 -3.571238e-02 8.370516e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.164429e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.148274e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 7.497862e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 6.945378e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 7.030888e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 7.043123e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 7.030067e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 7.579711e-02 < < ********** DONE: AM1-SCF ********** < < < Energies: < | kind | [a.u.] | [eV] | < Core kinetic: 2.473477e-05 6.730726e-04 < Core repulsion: 2.193193e+01 5.968028e+02 < Electronic < (inc. core rep.): -1.246038e+01 -3.390668e+02 < Total: -1.246035e+01 -3.390661e+02 < Error: 5.520974e-09 1.502345e-07 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 2.437014e-06 3.774682e-02 -1.160985e-05 1.289612e-06 1.997476e-02 -6.143667e-06 < Atom coordinates: 1 C 2.822861e+00 -2.831992e-02 3.779185e-03 1.493794e+00 -1.498626e-02 1.999858e-03 < Atom coordinates: 2 H -6.616196e-01 1.967801e+00 1.886288e-03 -3.501140e-01 1.041315e+00 9.981804e-04 < Atom coordinates: 3 H -6.956590e-01 -9.835219e-01 -1.738447e+00 -3.681269e-01 -5.204574e-01 -9.199464e-01 < Atom coordinates: 4 H -6.992997e-01 -9.841660e-01 1.703800e+00 -3.700535e-01 -5.207982e-01 9.016123e-01 < Atom coordinates: 5 H 3.499726e+00 9.826934e-01 -1.702156e+00 1.851975e+00 5.200189e-01 -9.007424e-01 < Atom coordinates: 6 H 3.458374e+00 9.902446e-01 1.719741e+00 1.830093e+00 5.240148e-01 9.100476e-01 < Atom coordinates: 7 H 3.515051e+00 -1.965800e+00 1.052626e-05 1.860085e+00 -1.040257e+00 5.570255e-06 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.409688e+00 4.008517e-03 9.965600e-04 7.459748e-01 2.121216e-03 5.273568e-04 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04 < < | i-th | atom type | px[a.u.] | py[a.u.] | pz[a.u.] | | px[u] | py[u] | pz[u] | [u] = [(g/Mol)*(angst/fs)] < Atom momenta: 0 C 1.540611e-04 -3.027754e-03 -7.369966e-04 1.283694e-02 -2.522836e-01 -6.140928e-02 < Atom momenta: 1 C -7.448003e-04 1.649056e-03 -1.691247e-05 -6.205951e-02 1.374054e-01 -1.409210e-03 < Atom momenta: 2 H -1.147023e-03 2.166363e-03 -1.829719e-05 -9.557422e-02 1.805094e-01 -1.524589e-03 < Atom momenta: 3 H -2.711198e-04 4.291152e-04 5.397038e-04 -2.259070e-02 3.575546e-02 4.497011e-02 < Atom momenta: 4 H -5.384950e-04 1.851432e-05 1.241202e-04 -4.486939e-02 1.542681e-03 1.034215e-02 < Atom momenta: 5 H 7.590480e-04 1.902232e-04 -4.260176e-04 6.324668e-02 1.585010e-02 -3.549735e-02 < Atom momenta: 6 H 9.336582e-04 1.490276e-04 4.782970e-04 7.779584e-02 1.241753e-02 3.985347e-02 < Atom momenta: 7 H 8.546711e-04 -1.574545e-03 5.610298e-05 7.121435e-02 -1.311969e-01 4.674707e-03 < < Time in [fs]: 0.200000 < ========== DONE: MD step 4 < < ========== START: MD step 5 < ********** START: AM1-SCF ********** < | RMS density | DIIS error | DIIS on/off | damping on/off | < < < < AM1-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.235179e+00 -3.361120e+01 < Energy of MO: 1 occ -8.655907e-01 -2.355411e+01 < Energy of MO: 2 occ -5.570524e-01 -1.515829e+01 < Energy of MO: 3 occ -5.516790e-01 -1.501207e+01 < Energy of MO: 4 occ -4.786090e-01 -1.302372e+01 < Energy of MO: 5 occ -4.379555e-01 -1.191747e+01 < Energy of MO: 6 occ -4.317695e-01 -1.174914e+01 < Energy of MO: 7 unocc 1.524671e-01 4.148875e+00 < Energy of MO: 8 unocc 1.566198e-01 4.261876e+00 < Energy of MO: 9 unocc 1.686368e-01 4.588879e+00 < Energy of MO: 10 unocc 1.840968e-01 5.009570e+00 < Energy of MO: 11 unocc 1.860940e-01 5.063917e+00 < Energy of MO: 12 unocc 1.889939e-01 5.142827e+00 < Energy of MO: 13 unocc 1.950117e-01 5.306580e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.246039e+01 -3.390672e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.193143e+01 5.967892e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -1.941852e-02 -3.290722e-02 -1.343813e-02 4.050367e-02 -4.935696e-02 -8.364182e-02 -3.415634e-02 1.029501e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 8.153307e-03 -2.184033e-02 5.593595e-04 2.331929e-02 2.072364e-02 -5.551259e-02 1.421750e-03 5.927173e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -2.757182e-02 -1.106689e-02 -1.399749e-02 3.284222e-02 -7.008060e-02 -2.812923e-02 -3.557809e-02 8.347661e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.164432e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.148310e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 7.497790e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 6.945567e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 7.031001e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 7.043265e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 7.030185e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 7.579611e-02 < < ********** DONE: AM1-SCF ********** < < < Energies: < | kind | [a.u.] | [eV] | < Core kinetic: 3.854889e-05 1.048977e-03 < Core repulsion: 2.193143e+01 5.967892e+02 < Electronic < (inc. core rep.): -1.246039e+01 -3.390672e+02 < Total: -1.246035e+01 -3.390661e+02 < Error: 8.608080e-09 2.342396e-07 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 3.797997e-06 3.772003e-02 -1.813097e-05 2.009814e-06 1.996058e-02 -9.594497e-06 < Atom coordinates: 1 C 2.822855e+00 -2.830533e-02 3.779035e-03 1.493790e+00 -1.497853e-02 1.999779e-03 < Atom coordinates: 2 H -6.617405e-01 1.968029e+00 1.884358e-03 -3.501780e-01 1.041436e+00 9.971595e-04 < Atom coordinates: 3 H -6.956876e-01 -9.834767e-01 -1.738390e+00 -3.681420e-01 -5.204334e-01 -9.199162e-01 < Atom coordinates: 4 H -6.993565e-01 -9.841640e-01 1.703814e+00 -3.700835e-01 -5.207971e-01 9.016193e-01 < Atom coordinates: 5 H 3.499806e+00 9.827134e-01 -1.702201e+00 1.852018e+00 5.200295e-01 -9.007661e-01 < Atom coordinates: 6 H 3.458473e+00 9.902603e-01 1.719791e+00 1.830145e+00 5.240232e-01 9.100742e-01 < Atom coordinates: 7 H 3.515141e+00 -1.965966e+00 1.644562e-05 1.860133e+00 -1.040344e+00 8.702645e-06 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.409688e+00 4.008519e-03 9.965609e-04 7.459748e-01 2.121217e-03 5.273573e-04 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04 < < | i-th | atom type | px[a.u.] | py[a.u.] | pz[a.u.] | | px[u] | py[u] | pz[u] | [u] = [(g/Mol)*(angst/fs)] < Atom momenta: 0 C 1.915832e-04 -3.780385e-03 -9.202885e-04 1.596342e-02 -3.149956e-01 -7.668183e-02 < Atom momenta: 1 C -9.294616e-04 2.059496e-03 -2.103092e-05 -7.744617e-02 1.716048e-01 -1.752374e-03 < Atom momenta: 2 H -1.432150e-03 2.703699e-03 -2.283045e-05 -1.193320e-01 2.252822e-01 -1.902318e-03 < Atom momenta: 3 H -3.390841e-04 5.360274e-04 6.739141e-04 -2.825374e-02 4.466378e-02 5.615301e-02 < Atom momenta: 4 H -6.728650e-04 2.341807e-05 1.548655e-04 -5.606559e-02 1.951280e-03 1.290397e-02 < Atom momenta: 5 H 9.483077e-04 2.372132e-04 -5.316175e-04 7.901649e-02 1.976548e-02 -4.429633e-02 < Atom momenta: 6 H 1.166506e-03 1.856869e-04 5.968734e-04 9.719762e-02 1.547211e-02 4.973369e-02 < Atom momenta: 7 H 1.067163e-03 -1.965156e-03 7.011440e-05 8.891995e-02 -1.637440e-01 5.842190e-03 < < Time in [fs]: 0.250000 < ========== DONE: MD step 5 < ********** DONE: Molecular dynamics ********** > Error in am1::Am1::DoSCF: SCF did not met convergence criterion. maxIterationsSCF=50 > > key value pairs: > backtrace: > ../src/molds(+0x2a18f) [0x560b5af7818f] > ../src/molds(+0x2a302) [0x560b5af78302] > ../src/molds(+0x1edc5) [0x560b5af6cdc5] > ../src/molds(+0xdbbcd) [0x560b5b029bcd] > ../src/molds(+0xf305a) [0x560b5b04105a] > ../src/molds(+0xf3640) [0x560b5b041640] > ../src/molds(+0x29292) [0x560b5af77292] > /lib/x86_64-linux-gnu/libc.so.6(__libc_start_main+0xea) [0x7fcb22bd6d0a] > ../src/molds(+0x2939a) [0x560b5af7739a] < >>>>> The MolDS finished normally! <<<<< > >>>>> The MolDS finished abnormally.............. <<<<< --------------------------------------------------- ---------- Test of AM1/CIS-singlet-force -------- ---------- Without Davidson for the CIS -------- --------------------------------------------------- >>> C2H6 <<< MPI processes: 1 MKL_NUM_THREADS:1 OMP_NUM_THREADS:1 command: ../src/molds < c2h6_am1_directCIS_singlet_force.in > temp.dat command: diff c2h6_am1_directCIS_singlet_force.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < < < < AM1-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.235274e+00 -3.361378e+01 < Energy of MO: 1 occ -8.656521e-01 -2.355578e+01 < Energy of MO: 2 occ -5.571086e-01 -1.515982e+01 < Energy of MO: 3 occ -5.516951e-01 -1.501251e+01 < Energy of MO: 4 occ -4.786097e-01 -1.302374e+01 < Energy of MO: 5 occ -4.379987e-01 -1.191865e+01 < Energy of MO: 6 occ -4.317765e-01 -1.174933e+01 < Energy of MO: 7 unocc 1.524682e-01 4.148904e+00 < Energy of MO: 8 unocc 1.566514e-01 4.262737e+00 < Energy of MO: 9 unocc 1.686441e-01 4.589075e+00 < Energy of MO: 10 unocc 1.840915e-01 5.009425e+00 < Energy of MO: 11 unocc 1.861133e-01 5.064440e+00 < Energy of MO: 12 unocc 1.890158e-01 5.143422e+00 < Energy of MO: 13 unocc 1.950754e-01 5.308314e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.246035e+01 -3.390661e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.193282e+01 5.968271e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -1.973992e-02 -3.318982e-02 -1.358145e-02 4.093513e-02 -5.017387e-02 -8.436013e-02 -3.452062e-02 1.040467e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 7.946997e-03 -2.185424e-02 5.629465e-04 2.326111e-02 2.019926e-02 -5.554795e-02 1.430867e-03 5.912387e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -2.768691e-02 -1.133558e-02 -1.414440e-02 3.309267e-02 -7.037313e-02 -2.881219e-02 -3.595149e-02 8.411319e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.164362e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.148242e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 7.497866e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 6.944802e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 7.030497e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 7.042951e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 7.029984e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 7.579942e-02 < < ********** DONE: AM1-SCF ********** < < < ********** START: AM1-CIS ********** < ----------- START: Calculation of the CIS matrix ----------- < ----------- DONE: Calculation of the CIS matrix ----------- < < ====== START: Direct-CIS ===== < < ====== DONE: Direct-CIS ===== < < < | i-th | e[a.u.] | e[eV] | dominant eigenvector coefficients (occ. -> vir.) | < Excitation energies: 1 2.909287e-01 7.916637e+00 7.073934e-01 (6 -> 7) < Excitation energies: 2 3.076112e-01 8.370594e+00 6.073493e-01 (6 -> 11) < Excitation energies: 3 3.114698e-01 8.475593e+00 5.187798e-01 (5 -> 11) < Excitation energies: 4 3.126557e-01 8.507863e+00 6.431109e-01 (6 -> 12) < Excitation energies: 5 3.179037e-01 8.650669e+00 5.941376e-01 (5 -> 13) < Excitation energies: 6 3.183356e-01 8.662423e+00 7.450356e-01 (6 -> 8) < Excitation energies: 7 3.240414e-01 8.817687e+00 6.157804e-01 (6 -> 9) < Excitation energies: 8 3.258245e-01 8.866208e+00 7.425220e-01 (5 -> 9) < Excitation energies: 9 3.279780e-01 8.924807e+00 5.153336e-01 (4 -> 11) < Excitation energies: 10 3.316432e-01 9.024543e+00 5.460825e-01 (5 -> 13) < Excitation energies: 11 3.426901e-01 9.325147e+00 -4.964969e-01 (5 -> 8) < Excitation energies: 12 3.447311e-01 9.380685e+00 5.709928e-01 (5 -> 10) < Excitation energies: 13 3.472216e-01 9.448458e+00 -4.827605e-01 (4 -> 7) < Excitation energies: 14 3.617887e-01 9.844851e+00 6.475202e-01 (5 -> 12) < Excitation energies: 15 3.643286e-01 9.913966e+00 8.032850e-01 (6 -> 13) < Excitation energies: 16 3.679833e-01 1.001341e+01 8.140227e-01 (4 -> 7) < Excitation energies: 17 3.757892e-01 1.022583e+01 7.783814e-01 (4 -> 8) < Excitation energies: 18 3.784491e-01 1.029821e+01 8.945274e-01 (4 -> 10) < Excitation energies: 19 3.823116e-01 1.040331e+01 -7.314139e-01 (4 -> 12) < Excitation energies: 20 3.928238e-01 1.068937e+01 -7.011664e-01 (4 -> 9) < Excitation energies: 21 4.089607e-01 1.112848e+01 8.027141e-01 (4 -> 13) < Excitation energies: 22 4.275110e-01 1.163326e+01 7.183329e-01 (3 -> 9) < Excitation energies: 23 4.326336e-01 1.177265e+01 7.219035e-01 (2 -> 9) < Excitation energies: 24 4.607696e-01 1.253828e+01 9.190976e-01 (3 -> 7) < Excitation energies: 25 4.644991e-01 1.263976e+01 7.505044e-01 (3 -> 8) < Excitation energies: 26 4.663036e-01 1.268887e+01 7.810952e-01 (2 -> 7) < Excitation energies: 27 4.715123e-01 1.283061e+01 8.793902e-01 (2 -> 8) < Excitation energies: 28 4.831798e-01 1.314810e+01 8.568970e-01 (3 -> 10) < Excitation energies: 29 4.870596e-01 1.325367e+01 6.561794e-01 (3 -> 12) < Excitation energies: 30 4.898240e-01 1.332890e+01 7.120339e-01 (2 -> 10) < Excitation energies: 31 4.946729e-01 1.346084e+01 5.871618e-01 (3 -> 11) < Excitation energies: 32 4.949313e-01 1.346787e+01 6.735259e-01 (2 -> 12) < Excitation energies: 33 5.002981e-01 1.361391e+01 5.511024e-01 (2 -> 11) < Excitation energies: 34 5.062215e-01 1.377510e+01 9.110930e-01 (3 -> 13) < Excitation energies: 35 5.094220e-01 1.386219e+01 7.971880e-01 (2 -> 13) < Excitation energies: 36 7.535736e-01 2.050595e+01 9.839449e-01 (1 -> 7) < Excitation energies: 37 7.563254e-01 2.058083e+01 9.756615e-01 (1 -> 8) < Excitation energies: 38 7.649023e-01 2.081422e+01 8.708885e-01 (1 -> 9) < Excitation energies: 39 7.833071e-01 2.131504e+01 9.180549e-01 (1 -> 10) < Excitation energies: 40 7.868532e-01 2.141154e+01 -6.447531e-01 (1 -> 12) < Excitation energies: 41 7.887883e-01 2.146419e+01 5.923362e-01 (1 -> 12) < Excitation energies: 42 8.042389e-01 2.188463e+01 8.842835e-01 (1 -> 13) < Excitation energies: 43 1.073255e+00 2.920498e+01 7.704429e-01 (0 -> 9) < Excitation energies: 44 1.118296e+00 3.043062e+01 9.864459e-01 (0 -> 7) < Excitation energies: 45 1.122720e+00 3.055102e+01 9.483079e-01 (0 -> 8) < Excitation energies: 46 1.142700e+00 3.109471e+01 9.230640e-01 (0 -> 10) < Excitation energies: 47 1.147489e+00 3.122502e+01 -7.912852e-01 (0 -> 12) < Excitation energies: 48 1.151917e+00 3.134551e+01 6.449559e-01 (0 -> 11) < Excitation energies: 49 1.166002e+00 3.172879e+01 9.140276e-01 (0 -> 13) < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total dipole moment: 0 -1.973992e-02 -3.318982e-02 -1.358145e-02 4.093513e-02 -5.017387e-02 -8.436013e-02 -3.452062e-02 1.040467e-01 < Total dipole moment: 1 -1.777069e-02 -3.356651e-02 -2.195851e-02 4.387122e-02 -4.516859e-02 -8.531757e-02 -5.581298e-02 1.115095e-01 < Total dipole moment: 2 -3.230792e-02 -8.476867e-02 5.261104e-02 1.048687e-01 -8.211856e-02 -2.154605e-01 1.337239e-01 2.665498e-01 < Total dipole moment: 3 -5.273642e-02 -6.055725e-02 2.536221e-02 8.421135e-02 -1.340426e-01 -1.539212e-01 6.446432e-02 2.140439e-01 < Total dipole moment: 4 9.404667e-02 4.027527e-02 -1.056279e-02 1.028516e-01 2.390429e-01 1.023695e-01 -2.684795e-02 2.614227e-01 < Total dipole moment: 5 -1.595088e-02 -2.851124e-02 -2.962184e-02 4.409960e-02 -4.054309e-02 -7.246836e-02 -7.529123e-02 1.120900e-01 < Total dipole moment: 6 6.064511e-02 -1.707884e-02 -4.948844e-04 6.300604e-02 1.541445e-01 -4.341010e-02 -1.257871e-03 1.601454e-01 < Total dipole moment: 7 -9.569216e-03 -3.141730e-02 -1.324329e-02 3.541188e-02 -2.432252e-02 -7.985483e-02 -3.366108e-02 9.000804e-02 < Total dipole moment: 8 -2.721155e-02 -4.356142e-02 1.022954e-02 5.237088e-02 -6.916488e-02 -1.107221e-01 2.600090e-02 1.331135e-01 < Total dipole moment: 9 -4.063606e-02 -6.907755e-02 3.139533e-02 8.607359e-02 -1.032866e-01 -1.755776e-01 7.979897e-02 2.187773e-01 < Total dipole moment: 10 8.052909e-03 5.570462e-03 -2.275683e-02 2.477403e-02 2.046846e-02 1.415871e-02 -5.784211e-02 6.296933e-02 < Total dipole moment: 11 -3.905903e-02 -5.424957e-02 -3.961347e-05 6.684778e-02 -9.927816e-02 -1.378887e-01 -1.006874e-04 1.699101e-01 < Total dipole moment: 12 1.419031e-03 -2.922162e-02 -2.599087e-02 3.913364e-02 3.606819e-03 -7.427396e-02 -6.606221e-02 9.946781e-02 < Total dipole moment: 13 -1.235558e-02 -3.424427e-02 -2.695566e-03 3.650475e-02 -3.140475e-02 -8.704028e-02 -6.851446e-03 9.278583e-02 < Total dipole moment: 14 7.457088e-02 4.366928e-02 -3.595095e-02 9.359644e-02 1.895403e-01 1.109963e-01 -9.137822e-02 2.378985e-01 < Total dipole moment: 15 9.152703e-03 -1.349763e-02 -1.420603e-02 2.162797e-02 2.326386e-02 -3.430757e-02 -3.610812e-02 5.497284e-02 < Total dipole moment: 16 -6.697317e-02 -5.952393e-02 -7.425213e-03 8.990905e-02 -1.702289e-01 -1.512948e-01 -1.887301e-02 2.285261e-01 < Total dipole moment: 17 -2.586765e-02 -5.426944e-02 -2.922327e-04 6.011982e-02 -6.574902e-02 -1.379392e-01 -7.427816e-04 1.528094e-01 < Total dipole moment: 18 -4.874661e-02 -8.038118e-02 -1.300367e-01 1.604585e-01 -1.239016e-01 -2.043086e-01 -3.305205e-01 4.078448e-01 < Total dipole moment: 19 7.469174e-02 5.461612e-02 3.091388e-03 9.258150e-02 1.898475e-01 1.388204e-01 7.857526e-03 2.353187e-01 < Total dipole moment: 20 -3.003004e-02 -6.506727e-02 2.992151e-02 7.765855e-02 -7.632876e-02 -1.653845e-01 7.605292e-02 1.973884e-01 < Total dipole moment: 21 9.279252e-03 1.768542e-02 -1.792051e-02 2.683325e-02 2.358551e-02 4.495185e-02 -4.554941e-02 6.820333e-02 < Total dipole moment: 22 -1.049362e-01 -9.055164e-02 3.451114e-02 1.428363e-01 -2.667212e-01 -2.301593e-01 8.771859e-02 3.630539e-01 < Total dipole moment: 23 -2.607826e-02 -5.154916e-02 1.990806e-02 6.110419e-02 -6.628433e-02 -1.310249e-01 5.060125e-02 1.553114e-01 < Total dipole moment: 24 -1.361243e-01 -6.912349e-02 -4.661616e-02 1.596275e-01 -3.459936e-01 -1.756944e-01 -1.184865e-01 4.057328e-01 < Total dipole moment: 25 -6.027966e-02 -4.673425e-02 -2.325546e-02 7.974048e-02 -1.532156e-01 -1.187866e-01 -5.910949e-02 2.026801e-01 < Total dipole moment: 26 -7.256789e-02 -4.182829e-02 -4.586432e-02 9.549471e-02 -1.844492e-01 -1.063169e-01 -1.165755e-01 2.427234e-01 < Total dipole moment: 27 -7.371507e-03 -2.607557e-02 -2.243799e-02 3.518150e-02 -1.873651e-02 -6.627749e-02 -5.703170e-02 8.942247e-02 < Total dipole moment: 28 -9.567417e-02 -8.271755e-02 -1.202463e-01 1.745134e-01 -2.431795e-01 -2.102471e-01 -3.056358e-01 4.435689e-01 < Total dipole moment: 29 9.193964e-03 1.149579e-02 -3.512604e-02 3.808570e-02 2.336873e-02 2.921939e-02 -8.928150e-02 9.680422e-02 < Total dipole moment: 30 -1.173714e-02 -2.366719e-02 -7.904184e-02 8.333972e-02 -2.983284e-02 -6.015601e-02 -2.009044e-01 2.118285e-01 < Total dipole moment: 31 -8.263718e-02 -7.619007e-02 5.077527e-02 1.233368e-01 -2.100428e-01 -1.936559e-01 1.290579e-01 3.134909e-01 < Total dipole moment: 32 4.764910e-02 3.806820e-02 -9.591504e-04 6.099627e-02 1.211120e-01 9.675973e-02 -2.437918e-03 1.550371e-01 < Total dipole moment: 33 -2.808943e-02 -3.850988e-02 2.913370e-02 5.586412e-02 -7.139623e-02 -9.788236e-02 7.405050e-02 1.419925e-01 < Total dipole moment: 34 -9.839609e-02 -3.813068e-02 -4.349447e-03 1.056156e-01 -2.500980e-01 -9.691853e-02 -1.105519e-02 2.684482e-01 < Total dipole moment: 35 -2.719831e-04 1.917482e-02 -1.335277e-02 2.336759e-02 -6.913123e-04 4.873754e-02 -3.393937e-02 5.939450e-02 < Total dipole moment: 36 -6.618780e-02 -5.901667e-02 -4.482670e-02 9.936411e-02 -1.682326e-01 -1.500055e-01 -1.139381e-01 2.525584e-01 < Total dipole moment: 37 7.230934e-03 -5.931059e-02 -1.894117e-02 6.268014e-02 1.837921e-02 -1.507525e-01 -4.814367e-02 1.593171e-01 < Total dipole moment: 38 5.881133e-03 -6.625221e-02 1.225202e-02 6.763176e-02 1.494835e-02 -1.683964e-01 3.114154e-02 1.719028e-01 < Total dipole moment: 39 -2.142801e-02 -8.444119e-02 -1.429995e-01 1.674465e-01 -5.446459e-02 -2.146281e-01 -3.634686e-01 4.256067e-01 < Total dipole moment: 40 4.479250e-02 -1.307812e-02 3.765153e-02 5.995867e-02 1.138512e-01 -3.324126e-02 9.570065e-02 1.523998e-01 < Total dipole moment: 41 3.493678e-02 -3.023587e-02 4.312713e-02 6.320392e-02 8.880047e-02 -7.685192e-02 1.096182e-01 1.606484e-01 < Total dipole moment: 42 1.942162e-02 3.144419e-03 -1.527617e-02 2.490880e-02 4.936485e-02 7.992318e-03 -3.882817e-02 6.331187e-02 < Total dipole moment: 43 -6.191780e-02 -9.196502e-02 1.395442e-02 1.117412e-01 -1.573794e-01 -2.337518e-01 3.546861e-02 2.840180e-01 < Total dipole moment: 44 -1.237321e-01 -7.724019e-02 -5.360251e-02 1.553992e-01 -3.144957e-01 -1.963250e-01 -1.362440e-01 3.949854e-01 < Total dipole moment: 45 -4.762755e-02 -7.620625e-02 -2.889265e-02 9.439577e-02 -1.210572e-01 -1.936970e-01 -7.343780e-02 2.399302e-01 < Total dipole moment: 46 -8.040640e-02 -1.051360e-01 -1.514983e-01 2.011728e-01 -2.043727e-01 -2.672291e-01 -3.850702e-01 5.113303e-01 < Total dipole moment: 47 6.067273e-02 3.751550e-02 2.501653e-03 7.137822e-02 1.542147e-01 9.535492e-02 6.358568e-03 1.814254e-01 < Total dipole moment: 48 -7.243912e-02 -9.931801e-02 4.660390e-02 1.314664e-01 -1.841219e-01 -2.524413e-01 1.184553e-01 3.341544e-01 < Total dipole moment: 49 -4.995493e-02 -2.357383e-02 -2.310891e-02 5.987689e-02 -1.269728e-01 -5.991870e-02 -5.873700e-02 1.521919e-01 < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic dipole moment: 0 7.946997e-03 -2.185424e-02 5.629465e-04 2.326111e-02 2.019926e-02 -5.554795e-02 1.430867e-03 5.912387e-02 < Electronic dipole moment: 1 9.916227e-03 -2.223093e-02 -7.814111e-03 2.556572e-02 2.520454e-02 -5.650539e-02 -1.986149e-02 6.498159e-02 < Electronic dipole moment: 2 -4.621008e-03 -7.343308e-02 6.675544e-02 9.934817e-02 -1.174543e-02 -1.866483e-01 1.696754e-01 2.525179e-01 < Electronic dipole moment: 3 -2.504950e-02 -4.922166e-02 3.950661e-02 6.790451e-02 -6.366950e-02 -1.251090e-01 1.004158e-01 1.725961e-01 < Electronic dipole moment: 4 1.217336e-01 5.161085e-02 3.581606e-03 1.322708e-01 3.094160e-01 1.311817e-01 9.103537e-03 3.361990e-01 < Electronic dipole moment: 5 1.173604e-02 -1.717566e-02 -1.547744e-02 2.592854e-02 2.983003e-02 -4.365618e-02 -3.933974e-02 6.590378e-02 < Electronic dipole moment: 6 8.833202e-02 -5.743260e-03 1.364952e-02 8.956473e-02 2.245177e-01 -1.459791e-02 3.469362e-02 2.276509e-01 < Electronic dipole moment: 7 1.811770e-02 -2.008172e-02 9.011157e-04 2.706175e-02 4.605060e-02 -5.104265e-02 2.290408e-03 6.878412e-02 < Electronic dipole moment: 8 4.753612e-04 -3.222584e-02 2.437394e-02 4.040816e-02 1.208248e-03 -8.190992e-02 6.195239e-02 1.027073e-01 < Electronic dipole moment: 9 -1.294915e-02 -5.774196e-02 4.553973e-02 7.467049e-02 -3.291347e-02 -1.467655e-01 1.157505e-01 1.897935e-01 < Electronic dipole moment: 10 3.573982e-02 1.690605e-02 -8.612430e-03 4.046385e-02 9.084158e-02 4.297089e-02 -2.189062e-02 1.028489e-01 < Electronic dipole moment: 11 -1.137211e-02 -4.291399e-02 1.410479e-02 4.658198e-02 -2.890503e-02 -1.090765e-01 3.585080e-02 1.183996e-01 < Electronic dipole moment: 12 2.910594e-02 -1.788603e-02 -1.184647e-02 3.615806e-02 7.397995e-02 -4.546177e-02 -3.011073e-02 9.190463e-02 < Electronic dipole moment: 13 1.533134e-02 -2.290869e-02 1.144884e-02 2.984851e-02 3.896837e-02 -5.822809e-02 2.910004e-02 7.586737e-02 < Electronic dipole moment: 14 1.022578e-01 5.500487e-02 -2.180655e-02 1.181428e-01 2.599134e-01 1.398085e-01 -5.542673e-02 3.002891e-01 < Electronic dipole moment: 15 3.683962e-02 -2.162049e-03 -6.162425e-05 3.690306e-02 9.363698e-02 -5.495382e-03 -1.566333e-04 9.379823e-02 < Electronic dipole moment: 16 -3.928626e-02 -4.818835e-02 6.719188e-03 6.253539e-02 -9.985574e-02 -1.224826e-01 1.707848e-02 1.589491e-01 < Electronic dipole moment: 17 1.819263e-03 -4.293386e-02 1.385217e-02 4.514985e-02 4.624106e-03 -1.091270e-01 3.520871e-02 1.147595e-01 < Electronic dipole moment: 18 -2.105970e-02 -6.904560e-02 -1.158923e-01 1.365351e-01 -5.352843e-02 -1.754964e-01 -2.945690e-01 3.470377e-01 < Electronic dipole moment: 19 1.023787e-01 6.595171e-02 1.723579e-02 1.229963e-01 2.602206e-01 1.676326e-01 4.380901e-02 3.126255e-01 < Electronic dipole moment: 20 -2.343128e-03 -5.373169e-02 4.406592e-02 6.952978e-02 -5.955638e-03 -1.365724e-01 1.120044e-01 1.767271e-01 < Electronic dipole moment: 21 3.696616e-02 2.902100e-02 -3.776113e-03 4.714843e-02 9.395864e-02 7.376404e-02 -9.597924e-03 1.198394e-01 < Electronic dipole moment: 22 -7.724928e-02 -7.921605e-02 4.865554e-02 1.208718e-01 -1.963481e-01 -2.013472e-01 1.236701e-01 3.072256e-01 < Electronic dipole moment: 23 1.608656e-03 -4.021357e-02 3.405246e-02 5.271896e-02 4.088797e-03 -1.022127e-01 8.655274e-02 1.339983e-01 < Electronic dipole moment: 24 -1.084374e-01 -5.778791e-02 -3.247176e-02 1.270926e-01 -2.756204e-01 -1.468822e-01 -8.253499e-02 3.230372e-01 < Electronic dipole moment: 25 -3.259274e-02 -3.539867e-02 -9.111057e-03 4.897309e-02 -8.284251e-02 -8.997446e-02 -2.315800e-02 1.244772e-01 < Electronic dipole moment: 26 -4.488097e-02 -3.049271e-02 -3.171992e-02 6.285110e-02 -1.140761e-01 -7.750475e-02 -8.062400e-02 1.597516e-01 < Electronic dipole moment: 27 2.031541e-02 -1.473998e-02 -8.293592e-03 2.643419e-02 5.163662e-02 -3.746531e-02 -2.108021e-02 6.718903e-02 < Electronic dipole moment: 28 -6.798725e-02 -7.138197e-02 -1.061019e-01 1.448284e-01 -1.728064e-01 -1.814349e-01 -2.696843e-01 3.681172e-01 < Electronic dipole moment: 29 3.688088e-02 2.283137e-02 -2.098164e-02 4.818402e-02 9.374186e-02 5.803158e-02 -5.333001e-02 1.224716e-01 < Electronic dipole moment: 30 1.594977e-02 -1.233161e-02 -6.489744e-02 6.795691e-02 4.054029e-02 -3.134383e-02 -1.649529e-01 1.727293e-01 < Electronic dipole moment: 31 -5.495027e-02 -6.485448e-02 6.491967e-02 1.069589e-01 -1.396697e-01 -1.648437e-01 1.650094e-01 2.718624e-01 < Electronic dipole moment: 32 7.533601e-02 4.940378e-02 1.318525e-02 9.104998e-02 1.914851e-01 1.255719e-01 3.351357e-02 2.314260e-01 < Electronic dipole moment: 33 -4.025214e-04 -2.717429e-02 4.327811e-02 5.110380e-02 -1.023108e-03 -6.907018e-02 1.100020e-01 1.298929e-01 < Electronic dipole moment: 34 -7.070918e-02 -2.679509e-02 9.794954e-03 7.624766e-02 -1.797248e-01 -6.810634e-02 2.489629e-02 1.938023e-01 < Electronic dipole moment: 35 2.741493e-02 3.051040e-02 7.916263e-04 4.102548e-02 6.968181e-02 7.754973e-02 2.012114e-03 1.042764e-01 < Electronic dipole moment: 36 -3.850089e-02 -4.768109e-02 -3.068230e-02 6.853618e-02 -9.785952e-02 -1.211933e-01 -7.798663e-02 1.742016e-01 < Electronic dipole moment: 37 3.491785e-02 -4.797501e-02 -4.796770e-03 5.953038e-02 8.875233e-02 -1.219403e-01 -1.219218e-02 1.513112e-01 < Electronic dipole moment: 38 3.356805e-02 -5.491663e-02 2.639642e-02 6.956595e-02 8.532148e-02 -1.395842e-01 6.709303e-02 1.768190e-01 < Electronic dipole moment: 39 6.258900e-03 -7.310561e-02 -1.288551e-01 1.482810e-01 1.590854e-02 -1.858160e-01 -3.275172e-01 3.768927e-01 < Electronic dipole moment: 40 7.247941e-02 -1.742533e-03 5.179593e-02 8.910174e-02 1.842243e-01 -4.429078e-03 1.316521e-01 2.264741e-01 < Electronic dipole moment: 41 6.262370e-02 -1.890028e-02 5.727153e-02 8.694237e-02 1.591736e-01 -4.803973e-02 1.455697e-01 2.209855e-01 < Electronic dipole moment: 42 4.710854e-02 1.448000e-02 -1.131772e-03 4.929671e-02 1.197380e-01 3.680450e-02 -2.876678e-03 1.252998e-01 < Electronic dipole moment: 43 -3.423089e-02 -8.062944e-02 2.809882e-02 9.199133e-02 -8.700627e-02 -2.049396e-01 7.142010e-02 2.338187e-01 < Electronic dipole moment: 44 -9.604520e-02 -6.590460e-02 -3.945811e-02 1.229839e-01 -2.441226e-01 -1.675128e-01 -1.002925e-01 3.125939e-01 < Electronic dipole moment: 45 -1.994064e-02 -6.487066e-02 -1.474825e-02 6.945029e-02 -5.068406e-02 -1.648848e-01 -3.748631e-02 1.765251e-01 < Electronic dipole moment: 46 -5.271949e-02 -9.380040e-02 -1.373539e-01 1.744819e-01 -1.339996e-01 -2.384169e-01 -3.491187e-01 4.434889e-01 < Electronic dipole moment: 47 8.835964e-02 4.885109e-02 1.664605e-02 1.023276e-01 2.245878e-01 1.241671e-01 4.231006e-02 2.600910e-01 < Electronic dipole moment: 48 -4.475220e-02 -8.798243e-02 6.074831e-02 1.159052e-01 -1.137488e-01 -2.236291e-01 1.544068e-01 2.946018e-01 < Electronic dipole moment: 49 -2.226801e-02 -1.223824e-02 -8.964510e-03 2.694441e-02 -5.659966e-02 -3.110652e-02 -2.278552e-02 6.848588e-02 < < | from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Transition dipole moment: 0 -> 1 -6.400540e-01 -2.929818e-01 -6.175995e-02 7.066270e-01 -1.626855e+00 -7.446857e-01 -1.569782e-01 1.796067e+00 < Transition dipole moment: 0 -> 2 7.721137e-02 1.176167e-01 1.418935e+00 1.425893e+00 1.962518e-01 2.989520e-01 3.606574e+00 3.624260e+00 < Transition dipole moment: 0 -> 3 3.114098e-01 1.276318e+00 -1.735116e-01 1.325168e+00 7.915250e-01 3.244078e+00 -4.410226e-01 3.368243e+00 < Transition dipole moment: 0 -> 4 9.497044e-02 2.198209e-01 1.478815e-01 2.814419e-01 2.413908e-01 5.587291e-01 3.758773e-01 7.153541e-01 < Transition dipole moment: 0 -> 5 1.048967e-03 6.578462e-02 -9.108403e-02 1.123611e-01 2.666208e-03 1.672078e-01 -2.315126e-01 2.855935e-01 < Transition dipole moment: 0 -> 6 4.900584e-02 1.430289e-02 -9.649647e-01 9.663141e-01 1.245604e-01 3.635432e-02 -2.452696e+00 2.456126e+00 < Transition dipole moment: 0 -> 7 2.441912e-01 -3.814962e-01 -6.113088e-01 7.608332e-01 6.206723e-01 -9.696668e-01 -1.553792e+00 1.933846e+00 < Transition dipole moment: 0 -> 8 9.532879e-01 -1.047424e+00 1.506164e-01 1.424269e+00 2.423017e+00 -2.662288e+00 3.828287e-01 3.620130e+00 < Transition dipole moment: 0 -> 9 1.426150e+00 3.311734e-01 -4.748450e-02 1.464866e+00 3.624912e+00 8.417589e-01 -1.206936e-01 3.723320e+00 < Transition dipole moment: 0 -> 10 1.682476e-04 -6.885925e-02 3.482639e-03 6.894747e-02 4.276429e-04 -1.750228e-01 8.851987e-03 1.752470e-01 < Transition dipole moment: 0 -> 11 -5.413737e-02 4.936624e-01 -4.934529e-02 4.990675e-01 -1.376035e-01 1.254765e+00 -1.254233e-01 1.268503e+00 < Transition dipole moment: 0 -> 12 1.534599e-02 -1.256306e-01 -1.739146e-02 1.277537e-01 3.900564e-02 -3.193211e-01 -4.420468e-02 3.247175e-01 < Transition dipole moment: 0 -> 13 -2.091193e-02 4.809075e-02 2.433686e-01 2.489544e-01 -5.315283e-02 1.222345e-01 6.185814e-01 6.327792e-01 < Transition dipole moment: 0 -> 14 4.077377e-03 3.049688e-02 -9.848838e-03 3.230610e-02 1.036366e-02 7.751536e-02 -2.503325e-02 8.211394e-02 < Transition dipole moment: 0 -> 15 -3.342084e-03 9.167687e-03 1.721328e-02 1.978669e-02 -8.494732e-03 2.330194e-02 4.375181e-02 5.029276e-02 < Transition dipole moment: 0 -> 16 -2.231654e-02 -1.476447e-02 -3.087363e-01 3.098937e-01 -5.672300e-02 -3.752755e-02 -7.847296e-01 7.876715e-01 < Transition dipole moment: 0 -> 17 -6.796796e-02 -3.470947e-01 3.087141e-02 3.550315e-01 -1.727574e-01 -8.822268e-01 7.846730e-02 9.024003e-01 < Transition dipole moment: 0 -> 18 -9.527331e-03 -5.010759e-02 -1.463096e-02 5.306228e-02 -2.421606e-02 -1.273608e-01 -3.718819e-02 1.348709e-01 < Transition dipole moment: 0 -> 19 2.319116e-03 5.685853e-03 -7.751830e-03 9.889291e-03 5.894605e-03 1.445200e-02 -1.970319e-02 2.513608e-02 < Transition dipole moment: 0 -> 20 1.050196e-01 -8.637560e-02 -2.220293e-02 1.377782e-01 2.669331e-01 -2.195449e-01 -5.643423e-02 3.501972e-01 < Transition dipole moment: 0 -> 21 4.088706e-03 4.601403e-03 3.226534e-04 6.163971e-03 1.039246e-02 1.169560e-02 8.201032e-04 1.566725e-02 < Transition dipole moment: 0 -> 22 -6.758914e-03 -1.087058e-03 -5.921263e-03 9.051296e-03 -1.717945e-02 -2.763026e-03 -1.505035e-02 2.300611e-02 < Transition dipole moment: 0 -> 23 -1.144387e-02 8.444055e-04 -1.294501e-03 1.154777e-02 -2.908743e-02 2.146265e-03 -3.290294e-03 2.935151e-02 < Transition dipole moment: 0 -> 24 -2.579466e-03 -3.252884e-04 1.185384e-02 1.213561e-02 -6.556349e-03 -8.268008e-04 3.012946e-02 3.084564e-02 < Transition dipole moment: 0 -> 25 -1.906876e-03 1.860542e-02 -2.413331e-02 3.053219e-02 -4.846796e-03 4.729026e-02 -6.134078e-02 7.760510e-02 < Transition dipole moment: 0 -> 26 -2.008223e-03 -3.532982e-04 1.224161e-02 1.241027e-02 -5.104395e-03 -8.979946e-04 3.111507e-02 3.154376e-02 < Transition dipole moment: 0 -> 27 2.831454e-03 1.888208e-02 -6.954067e-03 2.032017e-02 7.196840e-03 4.799347e-02 -1.767548e-02 5.164872e-02 < Transition dipole moment: 0 -> 28 2.006195e-01 -3.607624e-01 -9.243699e-02 4.230157e-01 5.099239e-01 -9.169667e-01 -2.349514e-01 1.075199e+00 < Transition dipole moment: 0 -> 29 2.019568e-02 -3.102171e-02 2.147913e-01 2.179576e-01 5.133232e-02 -7.884935e-02 5.459450e-01 5.539929e-01 < Transition dipole moment: 0 -> 30 -1.127456e-02 8.527577e-03 -7.078891e-01 7.080302e-01 -2.865707e-02 2.167494e-02 -1.799275e+00 1.799634e+00 < Transition dipole moment: 0 -> 31 -1.622658e-02 3.647969e-03 4.744388e-02 5.027456e-02 -4.124386e-02 9.272214e-03 1.205903e-01 1.277852e-01 < Transition dipole moment: 0 -> 32 -1.149223e-01 -3.516000e-01 -2.390948e-02 3.706769e-01 -2.921035e-01 -8.936781e-01 -6.077185e-02 9.421668e-01 < Transition dipole moment: 0 -> 33 -2.618737e-02 -6.943043e-02 4.301489e-02 8.577088e-02 -6.656167e-02 -1.764746e-01 1.093330e-01 2.180079e-01 < Transition dipole moment: 0 -> 34 7.660644e-04 -5.907424e-02 5.238046e-01 5.271258e-01 1.947142e-03 -1.501518e-01 1.331379e+00 1.339820e+00 < Transition dipole moment: 0 -> 35 3.886744e-02 7.294380e-01 2.198721e-02 7.308036e-01 9.879119e-02 1.854047e+00 5.588594e-02 1.857518e+00 < Transition dipole moment: 0 -> 36 6.171649e-03 -9.242576e-04 -1.956629e-03 6.540023e-03 1.568677e-02 -2.349229e-03 -4.973256e-03 1.662308e-02 < Transition dipole moment: 0 -> 37 8.289888e-03 1.557043e-03 -5.805620e-04 8.454802e-03 2.107080e-02 3.957611e-03 -1.475642e-03 2.148997e-02 < Transition dipole moment: 0 -> 38 -1.195852e-02 6.252219e-03 3.445357e-03 1.392720e-02 -3.039554e-02 1.589156e-02 8.757226e-03 3.539943e-02 < Transition dipole moment: 0 -> 39 -2.027176e-02 5.546224e-03 9.947303e-02 1.016690e-01 -5.152568e-02 1.409710e-02 2.528353e-01 2.584169e-01 < Transition dipole moment: 0 -> 40 -8.150317e-02 8.243138e-02 -5.051205e-03 1.160311e-01 -2.071604e-01 2.095197e-01 -1.283888e-02 2.949217e-01 < Transition dipole moment: 0 -> 41 -1.725424e-02 -2.687071e-02 -4.774481e-03 3.228838e-02 -4.385591e-02 -6.829855e-02 -1.213552e-02 8.206889e-02 < Transition dipole moment: 0 -> 42 8.340545e-01 -1.082609e-02 -7.355974e-04 8.341251e-01 2.119956e+00 -2.751718e-02 -1.869703e-03 2.120135e+00 < Transition dipole moment: 0 -> 43 7.419910e-01 -4.785632e-03 2.920739e-03 7.420122e-01 1.885953e+00 -1.216387e-02 7.423780e-03 1.886007e+00 < Transition dipole moment: 0 -> 44 -2.536728e-02 1.092977e-03 4.688422e-02 5.331814e-02 -6.447721e-02 2.778071e-03 1.191678e-01 1.355212e-01 < Transition dipole moment: 0 -> 45 -9.280534e-02 5.450481e-02 -4.157474e-03 1.077074e-01 -2.358877e-01 1.385374e-01 -1.056725e-02 2.737650e-01 < Transition dipole moment: 0 -> 46 9.920355e-03 -8.279666e-04 -2.568946e-03 1.028098e-02 2.521503e-02 -2.104482e-03 -6.529610e-03 2.613164e-02 < Transition dipole moment: 0 -> 47 4.894090e-02 5.841292e-04 -9.463395e-04 4.895353e-02 1.243954e-01 1.484709e-03 -2.405355e-03 1.244275e-01 < Transition dipole moment: 0 -> 48 7.958037e-01 -1.826545e-03 2.798764e-03 7.958108e-01 2.022732e+00 -4.642616e-03 7.113750e-03 2.022750e+00 < Transition dipole moment: 0 -> 49 -5.626166e-03 6.753032e-03 2.285646e-03 9.081925e-03 -1.430029e-02 1.716450e-02 5.809533e-03 2.308396e-02 < < < ********** DONE: AM1-CIS ********** < < < < ========= Initial conditions < Energies: < | kind | [a.u.] | [eV] | < Core kinetic: 0.000000e+00 0.000000e+00 < Core repulsion: 2.193282e+01 5.968271e+02 < Electronic < (inc. core rep.): -1.216942e+01 -3.311495e+02 < Total: -1.216942e+01 -3.311495e+02 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 0.000000e+00 3.779452e-02 0.000000e+00 0.000000e+00 2.000000e-02 0.000000e+00 < Atom coordinates: 1 C 2.822873e+00 -2.834589e-02 3.779452e-03 1.493800e+00 -1.500000e-02 2.000000e-03 < Atom coordinates: 2 H -6.614042e-01 1.967394e+00 1.889726e-03 -3.500000e-01 1.041100e+00 1.000000e-03 < Atom coordinates: 3 H -6.956082e-01 -9.836025e-01 -1.738548e+00 -3.681000e-01 -5.205000e-01 -9.200000e-01 < Atom coordinates: 4 H -6.991987e-01 -9.841694e-01 1.703777e+00 -3.700000e-01 -5.208000e-01 9.016000e-01 < Atom coordinates: 5 H 3.499584e+00 9.826576e-01 -1.702076e+00 1.851900e+00 5.200000e-01 -9.007000e-01 < Atom coordinates: 6 H 3.458199e+00 9.902165e-01 1.719651e+00 1.830000e+00 5.240000e-01 9.100000e-01 < Atom coordinates: 7 H 3.514891e+00 -1.965504e+00 0.000000e+00 1.860000e+00 -1.040100e+00 0.000000e+00 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.409688e+00 4.008514e-03 9.965583e-04 7.459748e-01 2.121214e-03 5.273559e-04 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04 < < | i-th | atom type | px[a.u.] | py[a.u.] | pz[a.u.] | | px[u] | py[u] | pz[u] | [u] = [(g/Mol)*(angst/fs)] < Atom momenta: 0 C 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 < Atom momenta: 1 C 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 < Atom momenta: 2 H 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 < Atom momenta: 3 H 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 < Atom momenta: 4 H 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 < Atom momenta: 5 H 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 < Atom momenta: 6 H 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 < Atom momenta: 7 H 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 < < < ========== START: MD step 1 < ********** START: AM1-SCF ********** < | RMS density | DIIS error | DIIS on/off | damping on/off | < < < < AM1-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.235266e+00 -3.361357e+01 < Energy of MO: 1 occ -8.656442e-01 -2.355557e+01 < Energy of MO: 2 occ -5.571048e-01 -1.515971e+01 < Energy of MO: 3 occ -5.516919e-01 -1.501242e+01 < Energy of MO: 4 occ -4.786106e-01 -1.302376e+01 < Energy of MO: 5 occ -4.379944e-01 -1.191853e+01 < Energy of MO: 6 occ -4.317727e-01 -1.174923e+01 < Energy of MO: 7 unocc 1.524652e-01 4.148823e+00 < Energy of MO: 8 unocc 1.566483e-01 4.262651e+00 < Energy of MO: 9 unocc 1.686448e-01 4.589094e+00 < Energy of MO: 10 unocc 1.840896e-01 5.009374e+00 < Energy of MO: 11 unocc 1.861109e-01 5.064377e+00 < Energy of MO: 12 unocc 1.890132e-01 5.143352e+00 < Energy of MO: 13 unocc 1.950715e-01 5.308208e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.246035e+01 -3.390662e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.193269e+01 5.968237e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -1.973195e-02 -3.318328e-02 -1.357987e-02 4.092546e-02 -5.015363e-02 -8.434351e-02 -3.451660e-02 1.040222e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 7.951735e-03 -2.185401e-02 5.638061e-04 2.326254e-02 2.021130e-02 -5.554736e-02 1.433053e-03 5.912749e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -2.768369e-02 -1.132927e-02 -1.414368e-02 3.308750e-02 -7.036493e-02 -2.879615e-02 -3.594965e-02 8.410005e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.164411e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.148227e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 7.497969e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 6.945006e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 7.030663e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 7.042916e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 7.029912e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 7.579913e-02 < < ********** DONE: AM1-SCF ********** < < < ********** START: AM1-CIS ********** < ----------- START: Calculation of the CIS matrix ----------- < ----------- DONE: Calculation of the CIS matrix ----------- < < ====== START: Direct-CIS ===== < < ====== DONE: Direct-CIS ===== < < < | i-th | e[a.u.] | e[eV] | dominant eigenvector coefficients (occ. -> vir.) | < Excitation energies: 1 2.909248e-01 7.916530e+00 7.073931e-01 (6 -> 7) < Excitation energies: 2 3.076085e-01 8.370520e+00 6.074108e-01 (6 -> 11) < Excitation energies: 3 3.114667e-01 8.475508e+00 5.188111e-01 (5 -> 11) < Excitation energies: 4 3.126522e-01 8.507768e+00 6.431621e-01 (6 -> 12) < Excitation energies: 5 3.178997e-01 8.650560e+00 5.942106e-01 (5 -> 13) < Excitation energies: 6 3.183323e-01 8.662332e+00 7.450441e-01 (6 -> 8) < Excitation energies: 7 3.240369e-01 8.817563e+00 6.159964e-01 (6 -> 9) < Excitation energies: 8 3.258226e-01 8.866155e+00 7.430692e-01 (5 -> 9) < Excitation energies: 9 3.279786e-01 8.924822e+00 5.157413e-01 (4 -> 11) < Excitation energies: 10 3.316407e-01 9.024475e+00 5.460444e-01 (5 -> 13) < Excitation energies: 11 3.426855e-01 9.325022e+00 -4.964818e-01 (5 -> 8) < Excitation energies: 12 3.447262e-01 9.380551e+00 5.709542e-01 (5 -> 10) < Excitation energies: 13 3.472158e-01 9.448300e+00 -4.826733e-01 (4 -> 7) < Excitation energies: 14 3.617839e-01 9.844721e+00 6.475738e-01 (5 -> 12) < Excitation energies: 15 3.643230e-01 9.913813e+00 8.032782e-01 (6 -> 13) < Excitation energies: 16 3.679814e-01 1.001336e+01 8.140774e-01 (4 -> 7) < Excitation energies: 17 3.757865e-01 1.022575e+01 7.784503e-01 (4 -> 8) < Excitation energies: 18 3.784485e-01 1.029819e+01 8.945204e-01 (4 -> 10) < Excitation energies: 19 3.823106e-01 1.040328e+01 -7.314736e-01 (4 -> 12) < Excitation energies: 20 3.928222e-01 1.068932e+01 -7.013124e-01 (4 -> 9) < Excitation energies: 21 4.089585e-01 1.112842e+01 8.027076e-01 (4 -> 13) < Excitation energies: 22 4.275101e-01 1.163324e+01 7.182720e-01 (3 -> 9) < Excitation energies: 23 4.326323e-01 1.177262e+01 7.218398e-01 (2 -> 9) < Excitation energies: 24 4.607643e-01 1.253813e+01 9.191027e-01 (3 -> 7) < Excitation energies: 25 4.644930e-01 1.263960e+01 7.505426e-01 (3 -> 8) < Excitation energies: 26 4.662976e-01 1.268871e+01 7.811063e-01 (2 -> 7) < Excitation energies: 27 4.715059e-01 1.283043e+01 8.794277e-01 (2 -> 8) < Excitation energies: 28 4.831753e-01 1.314797e+01 8.568773e-01 (3 -> 10) < Excitation energies: 29 4.870545e-01 1.325353e+01 6.562122e-01 (3 -> 12) < Excitation energies: 30 4.898189e-01 1.332876e+01 7.119936e-01 (2 -> 10) < Excitation energies: 31 4.946665e-01 1.346067e+01 5.871791e-01 (3 -> 11) < Excitation energies: 32 4.949257e-01 1.346772e+01 6.735995e-01 (2 -> 12) < Excitation energies: 33 5.002911e-01 1.361372e+01 5.510830e-01 (2 -> 11) < Excitation energies: 34 5.062152e-01 1.377493e+01 9.110871e-01 (3 -> 13) < Excitation energies: 35 5.094154e-01 1.386201e+01 7.971633e-01 (2 -> 13) < Excitation energies: 36 7.535639e-01 2.050568e+01 9.839454e-01 (1 -> 7) < Excitation energies: 37 7.563157e-01 2.058056e+01 9.756676e-01 (1 -> 8) < Excitation energies: 38 7.648967e-01 2.081407e+01 8.708009e-01 (1 -> 9) < Excitation energies: 39 7.832985e-01 2.131481e+01 9.180361e-01 (1 -> 10) < Excitation energies: 40 7.868443e-01 2.141130e+01 -6.447598e-01 (1 -> 12) < Excitation energies: 41 7.887782e-01 2.146392e+01 5.923024e-01 (1 -> 12) < Excitation energies: 42 8.042292e-01 2.188436e+01 8.842711e-01 (1 -> 13) < Excitation energies: 43 1.073248e+00 2.920481e+01 7.703843e-01 (0 -> 9) < Excitation energies: 44 1.118286e+00 3.043035e+01 9.864491e-01 (0 -> 7) < Excitation energies: 45 1.122710e+00 3.055074e+01 9.483466e-01 (0 -> 8) < Excitation energies: 46 1.142691e+00 3.109446e+01 9.230426e-01 (0 -> 10) < Excitation energies: 47 1.147479e+00 3.122476e+01 -7.913496e-01 (0 -> 12) < Excitation energies: 48 1.151906e+00 3.134521e+01 6.449344e-01 (0 -> 11) < Excitation energies: 49 1.165992e+00 3.172850e+01 9.140126e-01 (0 -> 13) < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total dipole moment: 0 -1.973195e-02 -3.318328e-02 -1.357987e-02 4.092546e-02 -5.015363e-02 -8.434351e-02 -3.451660e-02 1.040222e-01 < Total dipole moment: 1 -1.776019e-02 -3.356072e-02 -2.195815e-02 4.386236e-02 -4.514190e-02 -8.530286e-02 -5.581205e-02 1.114870e-01 < Total dipole moment: 2 -3.230951e-02 -8.476606e-02 5.262477e-02 1.048740e-01 -8.212260e-02 -2.154539e-01 1.337588e-01 2.665632e-01 < Total dipole moment: 3 -5.272480e-02 -6.055284e-02 2.536442e-02 8.420157e-02 -1.340131e-01 -1.539100e-01 6.446994e-02 2.140191e-01 < Total dipole moment: 4 9.403490e-02 4.027448e-02 -1.055338e-02 1.028395e-01 2.390129e-01 1.023675e-01 -2.682402e-02 2.613921e-01 < Total dipole moment: 5 -1.596950e-02 -2.851467e-02 -2.961833e-02 4.410620e-02 -4.059043e-02 -7.247708e-02 -7.528231e-02 1.121068e-01 < Total dipole moment: 6 6.063203e-02 -1.707782e-02 -5.043334e-04 6.299325e-02 1.541113e-01 -4.340749e-02 -1.281888e-03 1.601129e-01 < Total dipole moment: 7 -9.539586e-03 -3.140603e-02 -1.324356e-02 3.539399e-02 -2.424721e-02 -7.982618e-02 -3.366179e-02 8.996257e-02 < Total dipole moment: 8 -2.717875e-02 -4.351611e-02 1.019711e-02 5.230982e-02 -6.908151e-02 -1.106069e-01 2.591847e-02 1.329583e-01 < Total dipole moment: 9 -4.066755e-02 -6.912836e-02 3.146555e-02 8.615486e-02 -1.033666e-01 -1.757068e-01 7.997747e-02 2.189839e-01 < Total dipole moment: 10 8.059242e-03 5.571173e-03 -2.276678e-02 2.478539e-02 2.048455e-02 1.416051e-02 -5.786738e-02 6.299818e-02 < Total dipole moment: 11 -3.904680e-02 -5.424504e-02 -3.885999e-05 6.683695e-02 -9.924708e-02 -1.378772e-01 -9.877227e-05 1.698826e-01 < Total dipole moment: 12 1.425986e-03 -2.921219e-02 -2.598915e-02 3.912571e-02 3.624495e-03 -7.424999e-02 -6.605785e-02 9.944766e-02 < Total dipole moment: 13 -1.234717e-02 -3.424463e-02 -2.688735e-03 3.650173e-02 -3.138338e-02 -8.704118e-02 -6.834083e-03 9.277817e-02 < Total dipole moment: 14 7.457383e-02 4.367770e-02 -3.596472e-02 9.360800e-02 1.895478e-01 1.110177e-01 -9.141321e-02 2.379279e-01 < Total dipole moment: 15 9.145896e-03 -1.349435e-02 -1.420982e-02 2.162554e-02 2.324655e-02 -3.429923e-02 -3.611777e-02 5.496665e-02 < Total dipole moment: 16 -6.696138e-02 -5.951864e-02 -7.422947e-03 8.989658e-02 -1.701989e-01 -1.512813e-01 -1.886725e-02 2.284944e-01 < Total dipole moment: 17 -2.586399e-02 -5.427327e-02 -2.802841e-04 6.012165e-02 -6.573971e-02 -1.379489e-01 -7.124113e-04 1.528140e-01 < Total dipole moment: 18 -4.874928e-02 -8.038179e-02 -1.300472e-01 1.604681e-01 -1.239083e-01 -2.043102e-01 -3.305471e-01 4.078692e-01 < Total dipole moment: 19 7.471359e-02 5.463753e-02 3.075439e-03 9.261122e-02 1.899031e-01 1.388748e-01 7.816987e-03 2.353943e-01 < Total dipole moment: 20 -3.001657e-02 -6.506019e-02 2.991746e-02 7.764585e-02 -7.629453e-02 -1.653665e-01 7.604261e-02 1.973561e-01 < Total dipole moment: 21 9.286572e-03 1.769179e-02 -1.792478e-02 2.684283e-02 2.360412e-02 4.496805e-02 -4.556027e-02 6.822769e-02 < Total dipole moment: 22 -1.049305e-01 -9.055641e-02 3.453982e-02 1.428421e-01 -2.667068e-01 -2.301715e-01 8.779149e-02 3.630686e-01 < Total dipole moment: 23 -2.608786e-02 -5.155882e-02 1.993651e-02 6.112572e-02 -6.630874e-02 -1.310495e-01 5.067357e-02 1.553661e-01 < Total dipole moment: 24 -1.360930e-01 -6.911284e-02 -4.661143e-02 1.595948e-01 -3.459139e-01 -1.756673e-01 -1.184745e-01 4.056497e-01 < Total dipole moment: 25 -6.025616e-02 -4.672452e-02 -2.325498e-02 7.971687e-02 -1.531559e-01 -1.187619e-01 -5.910828e-02 2.026201e-01 < Total dipole moment: 26 -7.254649e-02 -4.181982e-02 -4.586236e-02 9.547380e-02 -1.843948e-01 -1.062954e-01 -1.165705e-01 2.426702e-01 < Total dipole moment: 27 -7.358568e-03 -2.606842e-02 -2.243879e-02 3.517400e-02 -1.870362e-02 -6.625932e-02 -5.703372e-02 8.940340e-02 < Total dipole moment: 28 -9.566639e-02 -8.271429e-02 -1.202525e-01 1.745118e-01 -2.431598e-01 -2.102388e-01 -3.056514e-01 4.435649e-01 < Total dipole moment: 29 9.213526e-03 1.151121e-02 -3.514663e-02 3.811408e-02 2.341845e-02 2.925857e-02 -8.933385e-02 9.687634e-02 < Total dipole moment: 30 -1.172146e-02 -2.365107e-02 -7.904437e-02 8.333534e-02 -2.979298e-02 -6.011504e-02 -2.009108e-01 2.118173e-01 < Total dipole moment: 31 -8.263842e-02 -7.620118e-02 5.079100e-02 1.233509e-01 -2.100459e-01 -1.936841e-01 1.290979e-01 3.135269e-01 < Total dipole moment: 32 4.768922e-02 3.810796e-02 -9.889179e-04 6.105290e-02 1.212139e-01 9.686079e-02 -2.513579e-03 1.551810e-01 < Total dipole moment: 33 -2.809112e-02 -3.851584e-02 2.913791e-02 5.587127e-02 -7.140051e-02 -9.789753e-02 7.406119e-02 1.420106e-01 < Total dipole moment: 34 -9.837494e-02 -3.811801e-02 -4.351777e-03 1.055914e-01 -2.500442e-01 -9.688634e-02 -1.106112e-02 2.683867e-01 < Total dipole moment: 35 -2.613113e-04 1.918379e-02 -1.335495e-02 2.337607e-02 -6.641873e-04 4.876034e-02 -3.394489e-02 5.941605e-02 < Total dipole moment: 36 -6.616698e-02 -5.900113e-02 -4.481879e-02 9.933744e-02 -1.681797e-01 -1.499660e-01 -1.139180e-01 2.524906e-01 < Total dipole moment: 37 7.243871e-03 -5.929377e-02 -1.894150e-02 6.266582e-02 1.841209e-02 -1.507098e-01 -4.814449e-02 1.592807e-01 < Total dipole moment: 38 5.865111e-03 -6.625269e-02 1.227837e-02 6.763562e-02 1.490763e-02 -1.683976e-01 3.120851e-02 1.719126e-01 < Total dipole moment: 39 -2.143849e-02 -8.443453e-02 -1.430071e-01 1.674510e-01 -5.449123e-02 -2.146112e-01 -3.634879e-01 4.256181e-01 < Total dipole moment: 40 4.480437e-02 -1.305746e-02 3.764926e-02 5.996162e-02 1.138814e-01 -3.318875e-02 9.569490e-02 1.524073e-01 < Total dipole moment: 41 3.494621e-02 -3.021743e-02 4.312537e-02 6.319912e-02 8.882443e-02 -7.680506e-02 1.096138e-01 1.606362e-01 < Total dipole moment: 42 1.942160e-02 3.156645e-03 -1.527601e-02 2.491023e-02 4.936479e-02 8.023393e-03 -3.882775e-02 6.331549e-02 < Total dipole moment: 43 -6.191674e-02 -9.196467e-02 1.398462e-02 1.117441e-01 -1.573767e-01 -2.337509e-01 3.554537e-02 2.840253e-01 < Total dipole moment: 44 -1.236976e-01 -7.722344e-02 -5.359361e-02 1.553603e-01 -3.144080e-01 -1.962824e-01 -1.362214e-01 3.948867e-01 < Total dipole moment: 45 -4.760447e-02 -7.619067e-02 -2.889063e-02 9.437093e-02 -1.209985e-01 -1.936574e-01 -7.343267e-02 2.398670e-01 < Total dipole moment: 46 -8.040411e-02 -1.051293e-01 -1.515025e-01 2.011715e-01 -2.043669e-01 -2.672120e-01 -3.850810e-01 5.113271e-01 < Total dipole moment: 47 6.070895e-02 3.755279e-02 2.483776e-03 7.142799e-02 1.543068e-01 9.544969e-02 6.313131e-03 1.815519e-01 < Total dipole moment: 48 -7.242923e-02 -9.931447e-02 4.661237e-02 1.314613e-01 -1.840968e-01 -2.524323e-01 1.184768e-01 3.341413e-01 < Total dipole moment: 49 -4.993527e-02 -2.355552e-02 -2.310872e-02 5.985321e-02 -1.269228e-01 -5.987218e-02 -5.873653e-02 1.521317e-01 < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic dipole moment: 0 7.951735e-03 -2.185401e-02 5.638061e-04 2.326254e-02 2.021130e-02 -5.554736e-02 1.433053e-03 5.912749e-02 < Electronic dipole moment: 1 9.923500e-03 -2.223145e-02 -7.814467e-03 2.556910e-02 2.522303e-02 -5.650672e-02 -1.986240e-02 6.499019e-02 < Electronic dipole moment: 2 -4.625823e-03 -7.343679e-02 6.676845e-02 9.935988e-02 -1.175767e-02 -1.866577e-01 1.697085e-01 2.525477e-01 < Electronic dipole moment: 3 -2.504112e-02 -4.922356e-02 3.950810e-02 6.790366e-02 -6.364818e-02 -1.251138e-01 1.004196e-01 1.725939e-01 < Electronic dipole moment: 4 1.217186e-01 5.160376e-02 3.590301e-03 1.322545e-01 3.093779e-01 1.311637e-01 9.125637e-03 3.361575e-01 < Electronic dipole moment: 5 1.171418e-02 -1.718540e-02 -1.547465e-02 2.592344e-02 2.977449e-02 -4.368094e-02 -3.933265e-02 6.589084e-02 < Electronic dipole moment: 6 8.831571e-02 -5.748542e-03 1.363935e-02 8.954743e-02 2.244762e-01 -1.461134e-02 3.466776e-02 2.276069e-01 < Electronic dipole moment: 7 1.814410e-02 -2.007676e-02 9.001141e-04 2.707572e-02 4.611771e-02 -5.103004e-02 2.287862e-03 6.881964e-02 < Electronic dipole moment: 8 5.049330e-04 -3.218684e-02 2.434079e-02 4.035742e-02 1.283412e-03 -8.181080e-02 6.186812e-02 1.025784e-01 < Electronic dipole moment: 9 -1.298386e-02 -5.779908e-02 4.560923e-02 7.476307e-02 -3.300169e-02 -1.469106e-01 1.159271e-01 1.900288e-01 < Electronic dipole moment: 10 3.574293e-02 1.690045e-02 -8.623097e-03 4.046653e-02 9.084948e-02 4.295666e-02 -2.191773e-02 1.028557e-01 < Electronic dipole moment: 11 -1.136311e-02 -4.291576e-02 1.410482e-02 4.658142e-02 -2.888215e-02 -1.090810e-01 3.585088e-02 1.183982e-01 < Electronic dipole moment: 12 2.910967e-02 -1.788291e-02 -1.184547e-02 3.615919e-02 7.398942e-02 -4.545384e-02 -3.010820e-02 9.190751e-02 < Electronic dipole moment: 13 1.533652e-02 -2.291535e-02 1.145494e-02 2.985863e-02 3.898154e-02 -5.824503e-02 2.911557e-02 7.589309e-02 < Electronic dipole moment: 14 1.022575e-01 5.500698e-02 -2.182104e-02 1.181462e-01 2.599127e-01 1.398138e-01 -5.546356e-02 3.002977e-01 < Electronic dipole moment: 15 3.682958e-02 -2.165080e-03 -6.614195e-05 3.689322e-02 9.361148e-02 -5.503085e-03 -1.681161e-04 9.377324e-02 < Electronic dipole moment: 16 -3.927770e-02 -4.818937e-02 6.720732e-03 6.253096e-02 -9.983397e-02 -1.224852e-01 1.708240e-02 1.589379e-01 < Electronic dipole moment: 17 1.819698e-03 -4.294400e-02 1.386339e-02 4.516295e-02 4.625212e-03 -1.091528e-01 3.523724e-02 1.147928e-01 < Electronic dipole moment: 18 -2.106559e-02 -6.905252e-02 -1.159035e-01 1.365490e-01 -5.354340e-02 -1.755140e-01 -2.945974e-01 3.470731e-01 < Electronic dipole moment: 19 1.023973e-01 6.596680e-02 1.721912e-02 1.230176e-01 2.602680e-01 1.676709e-01 4.376664e-02 3.126795e-01 < Electronic dipole moment: 20 -2.332884e-03 -5.373092e-02 4.406114e-02 6.952581e-02 -5.929602e-03 -1.365704e-01 1.119923e-01 1.767170e-01 < Electronic dipole moment: 21 3.697026e-02 2.902106e-02 -3.781106e-03 4.715208e-02 9.396904e-02 7.376420e-02 -9.610615e-03 1.198487e-01 < Electronic dipole moment: 22 -7.724684e-02 -7.922714e-02 4.868350e-02 1.208888e-01 -1.963419e-01 -2.013753e-01 1.237411e-01 3.072687e-01 < Electronic dipole moment: 23 1.595825e-03 -4.022955e-02 3.408019e-02 5.274867e-02 4.056183e-03 -1.022533e-01 8.662322e-02 1.340738e-01 < Electronic dipole moment: 24 -1.084093e-01 -5.778356e-02 -3.246775e-02 1.270656e-01 -2.755490e-01 -1.468712e-01 -8.252480e-02 3.229686e-01 < Electronic dipole moment: 25 -3.257248e-02 -3.539525e-02 -9.111305e-03 4.895718e-02 -8.279099e-02 -8.996576e-02 -2.315863e-02 1.244368e-01 < Electronic dipole moment: 26 -4.486280e-02 -3.049054e-02 -3.171868e-02 6.283645e-02 -1.140299e-01 -7.749924e-02 -8.062087e-02 1.597143e-01 < Electronic dipole moment: 27 2.032512e-02 -1.473914e-02 -8.295110e-03 2.644167e-02 5.166131e-02 -3.746318e-02 -2.108407e-02 6.720802e-02 < Electronic dipole moment: 28 -6.798270e-02 -7.138501e-02 -1.061088e-01 1.448328e-01 -1.727948e-01 -1.814426e-01 -2.697018e-01 3.681284e-01 < Electronic dipole moment: 29 3.689721e-02 2.284048e-02 -2.100295e-02 4.821012e-02 9.378338e-02 5.805472e-02 -5.338420e-02 1.225379e-01 < Electronic dipole moment: 30 1.596223e-02 -1.232180e-02 -6.490069e-02 6.796116e-02 4.057195e-02 -3.131890e-02 -1.649611e-01 1.727401e-01 < Electronic dipole moment: 31 -5.495473e-02 -6.487190e-02 6.493468e-02 1.069808e-01 -1.396810e-01 -1.648880e-01 1.650475e-01 2.719182e-01 < Electronic dipole moment: 32 7.537291e-02 4.943723e-02 1.315476e-02 9.109425e-02 1.915789e-01 1.256569e-01 3.343607e-02 2.315385e-01 < Electronic dipole moment: 33 -4.074304e-04 -2.718657e-02 4.328159e-02 5.111332e-02 -1.035585e-03 -6.910139e-02 1.100108e-01 1.299171e-01 < Electronic dipole moment: 34 -7.069125e-02 -2.678874e-02 9.791901e-03 7.622841e-02 -1.796793e-01 -6.809020e-02 2.488854e-02 1.937533e-01 < Electronic dipole moment: 35 2.742237e-02 3.051306e-02 7.887329e-04 4.103237e-02 6.970074e-02 7.755648e-02 2.004760e-03 1.042939e-01 < Electronic dipole moment: 36 -3.848329e-02 -4.767186e-02 -3.067511e-02 6.851666e-02 -9.781479e-02 -1.211698e-01 -7.796836e-02 1.741520e-01 < Electronic dipole moment: 37 3.492756e-02 -4.796449e-02 -4.797816e-03 5.952769e-02 8.877701e-02 -1.219136e-01 -1.219484e-02 1.513043e-01 < Electronic dipole moment: 38 3.354880e-02 -5.492342e-02 2.642205e-02 6.957175e-02 8.527255e-02 -1.396014e-01 6.715816e-02 1.768338e-01 < Electronic dipole moment: 39 6.245191e-03 -7.310526e-02 -1.288635e-01 1.482875e-01 1.587370e-02 -1.858151e-01 -3.275383e-01 3.769092e-01 < Electronic dipole moment: 40 7.248806e-02 -1.728182e-03 5.179294e-02 8.910675e-02 1.842463e-01 -4.392601e-03 1.316446e-01 2.264868e-01 < Electronic dipole moment: 41 6.262990e-02 -1.888816e-02 5.726905e-02 8.694257e-02 1.591894e-01 -4.800891e-02 1.455634e-01 2.209860e-01 < Electronic dipole moment: 42 4.710529e-02 1.448592e-02 -1.132332e-03 4.929535e-02 1.197297e-01 3.681954e-02 -2.878102e-03 1.252963e-01 < Electronic dipole moment: 43 -3.423305e-02 -8.063539e-02 2.812830e-02 9.200636e-02 -8.701176e-02 -2.049548e-01 7.149503e-02 2.338569e-01 < Electronic dipole moment: 44 -9.601393e-02 -6.589417e-02 -3.944993e-02 1.229513e-01 -2.440431e-01 -1.674863e-01 -1.002717e-01 3.125110e-01 < Electronic dipole moment: 45 -1.992079e-02 -6.486139e-02 -1.474695e-02 6.943566e-02 -5.063360e-02 -1.648613e-01 -3.748302e-02 1.764879e-01 < Electronic dipole moment: 46 -5.272042e-02 -9.379998e-02 -1.373588e-01 1.744859e-01 -1.340020e-01 -2.384158e-01 -3.491314e-01 4.434990e-01 < Electronic dipole moment: 47 8.839264e-02 4.888206e-02 1.662745e-02 1.023679e-01 2.246717e-01 1.242458e-01 4.226278e-02 2.601933e-01 < Electronic dipole moment: 48 -4.474554e-02 -8.798520e-02 6.075604e-02 1.159088e-01 -1.137318e-01 -2.236361e-01 1.544265e-01 2.946109e-01 < Electronic dipole moment: 49 -2.225159e-02 -1.222625e-02 -8.965045e-03 2.692557e-02 -5.655790e-02 -3.107603e-02 -2.278688e-02 6.843798e-02 < < | from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Transition dipole moment: 0 -> 1 -6.401299e-01 -2.929499e-01 -6.175113e-02 7.066818e-01 -1.627048e+00 -7.446045e-01 -1.569558e-01 1.796206e+00 < Transition dipole moment: 0 -> 2 7.716439e-02 1.176130e-01 1.419108e+00 1.426063e+00 1.961323e-01 2.989424e-01 3.607013e+00 3.624690e+00 < Transition dipole moment: 0 -> 3 3.112063e-01 1.276511e+00 -1.735378e-01 1.325310e+00 7.910077e-01 3.244568e+00 -4.410891e-01 3.368602e+00 < Transition dipole moment: 0 -> 4 9.495388e-02 2.200107e-01 1.480542e-01 2.816753e-01 2.413487e-01 5.592115e-01 3.763163e-01 7.159474e-01 < Transition dipole moment: 0 -> 5 1.034968e-03 6.575988e-02 -9.075252e-02 1.120779e-01 2.630628e-03 1.671450e-01 -2.306699e-01 2.848736e-01 < Transition dipole moment: 0 -> 6 4.898917e-02 1.435253e-02 -9.646272e-01 9.659770e-01 1.245181e-01 3.648050e-02 -2.451838e+00 2.455269e+00 < Transition dipole moment: 0 -> 7 2.436936e-01 -3.809627e-01 -6.115430e-01 7.605945e-01 6.194074e-01 -9.683107e-01 -1.554388e+00 1.933239e+00 < Transition dipole moment: 0 -> 8 9.521720e-01 -1.047705e+00 1.504152e-01 1.423707e+00 2.420180e+00 -2.663001e+00 3.823174e-01 3.618703e+00 < Transition dipole moment: 0 -> 9 1.427014e+00 3.302498e-01 -4.739407e-02 1.465497e+00 3.627109e+00 8.394114e-01 -1.204637e-01 3.724922e+00 < Transition dipole moment: 0 -> 10 1.792338e-04 -6.882499e-02 3.475501e-03 6.891292e-02 4.555670e-04 -1.749357e-01 8.833845e-03 1.751592e-01 < Transition dipole moment: 0 -> 11 -5.417606e-02 4.936267e-01 -4.934748e-02 4.990366e-01 -1.377018e-01 1.254674e+00 -1.254288e-01 1.268425e+00 < Transition dipole moment: 0 -> 12 1.535774e-02 -1.256363e-01 -1.739739e-02 1.277615e-01 3.903548e-02 -3.193357e-01 -4.421978e-02 3.247375e-01 < Transition dipole moment: 0 -> 13 -2.092582e-02 4.809696e-02 2.433399e-01 2.489288e-01 -5.318815e-02 1.222503e-01 6.185085e-01 6.327139e-01 < Transition dipole moment: 0 -> 14 4.077222e-03 3.048227e-02 -9.843869e-03 3.229078e-02 1.036327e-02 7.747823e-02 -2.502063e-02 8.207499e-02 < Transition dipole moment: 0 -> 15 -3.342615e-03 9.165994e-03 1.720088e-02 1.977520e-02 -8.496082e-03 2.329764e-02 4.372028e-02 5.026357e-02 < Transition dipole moment: 0 -> 16 -2.231789e-02 -1.476656e-02 -3.088020e-01 3.099594e-01 -5.672644e-02 -3.753286e-02 -7.848966e-01 7.878384e-01 < Transition dipole moment: 0 -> 17 -6.797693e-02 -3.471580e-01 3.087155e-02 3.550952e-01 -1.727802e-01 -8.823877e-01 7.846766e-02 9.025620e-01 < Transition dipole moment: 0 -> 18 -9.521141e-03 -5.007546e-02 -1.463069e-02 5.303076e-02 -2.420033e-02 -1.272792e-01 -3.718752e-02 1.347908e-01 < Transition dipole moment: 0 -> 19 2.317688e-03 5.690626e-03 -7.753014e-03 9.892630e-03 5.890978e-03 1.446413e-02 -1.970620e-02 2.514456e-02 < Transition dipole moment: 0 -> 20 1.050038e-01 -8.636483e-02 -2.220228e-02 1.377593e-01 2.668931e-01 -2.195175e-01 -5.643258e-02 3.501493e-01 < Transition dipole moment: 0 -> 21 4.086002e-03 4.600984e-03 3.227755e-04 6.161871e-03 1.038558e-02 1.169454e-02 8.204137e-04 1.566192e-02 < Transition dipole moment: 0 -> 22 -6.759342e-03 -1.087278e-03 -5.920763e-03 9.051315e-03 -1.718054e-02 -2.763585e-03 -1.504908e-02 2.300615e-02 < Transition dipole moment: 0 -> 23 -1.144509e-02 8.449389e-04 -1.294735e-03 1.154904e-02 -2.909053e-02 2.147621e-03 -3.290889e-03 2.935475e-02 < Transition dipole moment: 0 -> 24 -2.576324e-03 -3.273641e-04 1.185188e-02 1.213308e-02 -6.548364e-03 -8.320766e-04 3.012448e-02 3.083922e-02 < Transition dipole moment: 0 -> 25 -1.906581e-03 1.860537e-02 -2.413211e-02 3.053119e-02 -4.846046e-03 4.729015e-02 -6.133771e-02 7.760256e-02 < Transition dipole moment: 0 -> 26 -2.008159e-03 -3.554138e-04 1.223550e-02 1.240429e-02 -5.104232e-03 -9.033718e-04 3.109954e-02 3.152857e-02 < Transition dipole moment: 0 -> 27 2.833698e-03 1.887461e-02 -6.952116e-03 2.031287e-02 7.202544e-03 4.797450e-02 -1.767052e-02 5.163019e-02 < Transition dipole moment: 0 -> 28 2.006177e-01 -3.607689e-01 -9.243246e-02 4.230194e-01 5.099195e-01 -9.169833e-01 -2.349399e-01 1.075208e+00 < Transition dipole moment: 0 -> 29 2.019499e-02 -3.102040e-02 2.147516e-01 2.179182e-01 5.133055e-02 -7.884600e-02 5.458443e-01 5.538930e-01 < Transition dipole moment: 0 -> 30 -1.127425e-02 8.525602e-03 -7.079134e-01 7.080545e-01 -2.865629e-02 2.166992e-02 -1.799337e+00 1.799695e+00 < Transition dipole moment: 0 -> 31 -1.619499e-02 3.741341e-03 4.742076e-02 5.024942e-02 -4.116357e-02 9.509541e-03 1.205316e-01 1.277213e-01 < Transition dipole moment: 0 -> 32 -1.149271e-01 -3.516465e-01 -2.388814e-02 3.707212e-01 -2.921157e-01 -8.937965e-01 -6.071761e-02 9.422794e-01 < Transition dipole moment: 0 -> 33 -2.618360e-02 -6.941617e-02 4.300672e-02 8.575408e-02 -6.655209e-02 -1.764383e-01 1.093122e-01 2.179652e-01 < Transition dipole moment: 0 -> 34 7.654032e-04 -5.908720e-02 5.238075e-01 5.271302e-01 1.945461e-03 -1.501847e-01 1.331386e+00 1.339831e+00 < Transition dipole moment: 0 -> 35 3.886278e-02 7.294279e-01 2.199567e-02 7.307935e-01 9.877936e-02 1.854021e+00 5.590743e-02 1.857492e+00 < Transition dipole moment: 0 -> 36 6.171045e-03 -9.241702e-04 -1.953657e-03 6.538552e-03 1.568523e-02 -2.349007e-03 -4.965701e-03 1.661934e-02 < Transition dipole moment: 0 -> 37 8.289905e-03 1.558121e-03 -5.811597e-04 8.455058e-03 2.107084e-02 3.960349e-03 -1.477161e-03 2.149062e-02 < Transition dipole moment: 0 -> 38 -1.195490e-02 6.250971e-03 3.444672e-03 1.392336e-02 -3.038634e-02 1.588839e-02 8.755485e-03 3.538967e-02 < Transition dipole moment: 0 -> 39 -2.027025e-02 5.545523e-03 9.946594e-02 1.016617e-01 -5.152186e-02 1.409532e-02 2.528173e-01 2.583984e-01 < Transition dipole moment: 0 -> 40 -8.148966e-02 8.242127e-02 -5.051776e-03 1.160144e-01 -2.071261e-01 2.094940e-01 -1.284034e-02 2.948794e-01 < Transition dipole moment: 0 -> 41 -1.723190e-02 -2.688134e-02 -4.775232e-03 3.228541e-02 -4.379913e-02 -6.832555e-02 -1.213743e-02 8.206134e-02 < Transition dipole moment: 0 -> 42 8.340481e-01 -1.082416e-02 -7.351976e-04 8.341187e-01 2.119939e+00 -2.751228e-02 -1.868686e-03 2.120119e+00 < Transition dipole moment: 0 -> 43 7.419896e-01 -4.785395e-03 2.920768e-03 7.420107e-01 1.885950e+00 -1.216326e-02 7.423854e-03 1.886004e+00 < Transition dipole moment: 0 -> 44 -2.536515e-02 1.092614e-03 4.688362e-02 5.331659e-02 -6.447180e-02 2.777149e-03 1.191663e-01 1.355173e-01 < Transition dipole moment: 0 -> 45 -9.279216e-02 5.450295e-02 -4.157132e-03 1.076951e-01 -2.358542e-01 1.385327e-01 -1.056638e-02 2.737337e-01 < Transition dipole moment: 0 -> 46 9.919452e-03 -8.278031e-04 -2.567960e-03 1.027984e-02 2.521274e-02 -2.104066e-03 -6.527105e-03 2.612876e-02 < Transition dipole moment: 0 -> 47 4.892161e-02 5.852725e-04 -9.462084e-04 4.893426e-02 1.243464e-01 1.487615e-03 -2.405022e-03 1.243785e-01 < Transition dipole moment: 0 -> 48 7.957965e-01 -1.826851e-03 2.798816e-03 7.958035e-01 2.022713e+00 -4.643392e-03 7.113881e-03 2.022731e+00 < Transition dipole moment: 0 -> 49 -5.630832e-03 6.751657e-03 2.284936e-03 9.083616e-03 -1.431215e-02 1.716100e-02 5.807728e-03 2.308825e-02 < < < ********** DONE: AM1-CIS ********** < < < Energies: < | kind | [a.u.] | [eV] | < Core kinetic: 5.923432e-06 1.611861e-04 < Core repulsion: 2.193269e+01 5.968237e+02 < Electronic < (inc. core rep.): -1.216943e+01 -3.311496e+02 < Total: -1.216942e+01 -3.311495e+02 < Error: 2.983714e-07 8.119164e-06 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 7.725357e-06 3.779300e-02 -7.257540e-08 4.088083e-06 1.999920e-02 -3.840525e-08 < Atom coordinates: 1 C 2.822865e+00 -2.834517e-02 3.779434e-03 1.493796e+00 -1.499962e-02 1.999990e-03 < Atom coordinates: 2 H -6.614244e-01 1.967427e+00 1.888757e-03 -3.500107e-01 1.041118e+00 9.994873e-04 < Atom coordinates: 3 H -6.956223e-01 -9.836108e-01 -1.738560e+00 -3.681075e-01 -5.205044e-01 -9.200061e-01 < Atom coordinates: 4 H -6.992152e-01 -9.841804e-01 1.703791e+00 -3.700087e-01 -5.208058e-01 9.016072e-01 < Atom coordinates: 5 H 3.499603e+00 9.826693e-01 -1.702096e+00 1.851910e+00 5.200062e-01 -9.007102e-01 < Atom coordinates: 6 H 3.458218e+00 9.902287e-01 1.719670e+00 1.830010e+00 5.240064e-01 9.100103e-01 < Atom coordinates: 7 H 3.514908e+00 -1.965532e+00 -2.329009e-07 1.860009e+00 -1.040115e+00 -1.232459e-07 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.409688e+00 4.008514e-03 9.965583e-04 7.459748e-01 2.121214e-03 5.273559e-04 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04 < < | i-th | atom type | px[a.u.] | py[a.u.] | pz[a.u.] | | px[u] | py[u] | pz[u] | [u] = [(g/Mol)*(angst/fs)] < Atom momenta: 0 C 1.963514e-03 -3.858890e-04 -1.844700e-05 1.636072e-01 -3.215370e-02 -1.537072e-03 < Atom momenta: 1 C -2.067057e-03 1.834118e-04 -4.736438e-06 -1.722348e-01 1.528255e-02 -3.946575e-04 < Atom momenta: 2 H -4.307957e-04 7.074282e-04 -2.065751e-05 -3.589549e-02 5.894552e-02 -1.721260e-03 < Atom momenta: 3 H -3.014204e-04 -1.770052e-04 -2.454377e-04 -2.511546e-02 -1.474873e-02 -2.045077e-02 < Atom momenta: 4 H -3.518741e-04 -2.346295e-04 2.905647e-04 -2.931945e-02 -1.955020e-02 2.421092e-02 < Atom momenta: 5 H 3.992191e-04 2.494104e-04 -4.116200e-04 3.326441e-02 2.078179e-02 -3.429769e-02 < Atom momenta: 6 H 4.127022e-04 2.589296e-04 4.152996e-04 3.438787e-02 2.157497e-02 3.460429e-02 < Atom momenta: 7 H 3.757121e-04 -6.016562e-04 -4.965671e-06 3.130572e-02 -5.013221e-02 -4.137580e-04 < < Time in [fs]: 0.050000 < ========== DONE: MD step 1 < < ========== START: MD step 2 < ********** START: AM1-SCF ********** < | RMS density | DIIS error | DIIS on/off | damping on/off | < < < < AM1-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.235244e+00 -3.361297e+01 < Energy of MO: 1 occ -8.656208e-01 -2.355493e+01 < Energy of MO: 2 occ -5.570942e-01 -1.515943e+01 < Energy of MO: 3 occ -5.516830e-01 -1.501218e+01 < Energy of MO: 4 occ -4.786144e-01 -1.302387e+01 < Energy of MO: 5 occ -4.379825e-01 -1.191820e+01 < Energy of MO: 6 occ -4.317622e-01 -1.174894e+01 < Energy of MO: 7 unocc 1.524563e-01 4.148580e+00 < Energy of MO: 8 unocc 1.566387e-01 4.262391e+00 < Energy of MO: 9 unocc 1.686472e-01 4.589160e+00 < Energy of MO: 10 unocc 1.840847e-01 5.009240e+00 < Energy of MO: 11 unocc 1.861041e-01 5.064191e+00 < Energy of MO: 12 unocc 1.890060e-01 5.143155e+00 < Energy of MO: 13 unocc 1.950601e-01 5.307897e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.246036e+01 -3.390664e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.193232e+01 5.968136e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -1.970305e-02 -3.315693e-02 -1.357095e-02 4.088720e-02 -5.008018e-02 -8.427653e-02 -3.449391e-02 1.039249e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 7.970953e-03 -2.184658e-02 5.705647e-04 2.326230e-02 2.026014e-02 -5.552849e-02 1.450231e-03 5.912689e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -2.767401e-02 -1.131035e-02 -1.414151e-02 3.307200e-02 -7.034032e-02 -2.874804e-02 -3.594414e-02 8.406065e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.164430e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.148236e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 7.498104e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 6.945031e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 7.030729e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 7.042921e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 7.029908e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 7.579965e-02 < < ********** DONE: AM1-SCF ********** < < < ********** START: AM1-CIS ********** < ----------- START: Calculation of the CIS matrix ----------- < ----------- DONE: Calculation of the CIS matrix ----------- < < ====== START: Direct-CIS ===== < < ====== DONE: Direct-CIS ===== < < < | i-th | e[a.u.] | e[eV] | dominant eigenvector coefficients (occ. -> vir.) | < Excitation energies: 1 2.909139e-01 7.916233e+00 7.073926e-01 (6 -> 7) < Excitation energies: 2 3.076012e-01 8.370323e+00 6.075900e-01 (6 -> 11) < Excitation energies: 3 3.114583e-01 8.475279e+00 5.189233e-01 (5 -> 11) < Excitation energies: 4 3.126429e-01 8.507514e+00 6.433303e-01 (6 -> 12) < Excitation energies: 5 3.178889e-01 8.650267e+00 5.944343e-01 (5 -> 13) < Excitation energies: 6 3.183233e-01 8.662088e+00 7.450706e-01 (6 -> 8) < Excitation energies: 7 3.240241e-01 8.817215e+00 6.166590e-01 (6 -> 9) < Excitation energies: 8 3.258179e-01 8.866027e+00 7.447055e-01 (5 -> 9) < Excitation energies: 9 3.279815e-01 8.924901e+00 5.169671e-01 (4 -> 11) < Excitation energies: 10 3.316346e-01 9.024308e+00 5.459273e-01 (5 -> 13) < Excitation energies: 11 3.426727e-01 9.324672e+00 -4.964447e-01 (5 -> 8) < Excitation energies: 12 3.447128e-01 9.380187e+00 5.708286e-01 (5 -> 10) < Excitation energies: 13 3.471992e-01 9.447847e+00 -4.824037e-01 (4 -> 7) < Excitation energies: 14 3.617709e-01 9.844365e+00 6.477578e-01 (5 -> 12) < Excitation energies: 15 3.643072e-01 9.913383e+00 8.032561e-01 (6 -> 13) < Excitation energies: 16 3.679770e-01 1.001324e+01 8.142453e-01 (4 -> 7) < Excitation energies: 17 3.757796e-01 1.022557e+01 7.786647e-01 (4 -> 8) < Excitation energies: 18 3.784483e-01 1.029818e+01 8.944731e-01 (4 -> 10) < Excitation energies: 19 3.823093e-01 1.040325e+01 -7.316932e-01 (4 -> 12) < Excitation energies: 20 3.928183e-01 1.068922e+01 -7.017550e-01 (4 -> 9) < Excitation energies: 21 4.089533e-01 1.112827e+01 8.026841e-01 (4 -> 13) < Excitation energies: 22 4.275086e-01 1.163319e+01 7.180880e-01 (3 -> 9) < Excitation energies: 23 4.326297e-01 1.177255e+01 7.216475e-01 (2 -> 9) < Excitation energies: 24 4.607491e-01 1.253772e+01 9.191178e-01 (3 -> 7) < Excitation energies: 25 4.644756e-01 1.263913e+01 7.506641e-01 (3 -> 8) < Excitation energies: 26 4.662804e-01 1.268824e+01 7.811443e-01 (2 -> 7) < Excitation energies: 27 4.714874e-01 1.282993e+01 8.795429e-01 (2 -> 8) < Excitation energies: 28 4.831632e-01 1.314765e+01 8.567925e-01 (3 -> 10) < Excitation energies: 29 4.870405e-01 1.325315e+01 6.563575e-01 (3 -> 12) < Excitation energies: 30 4.898048e-01 1.332837e+01 7.118572e-01 (2 -> 10) < Excitation energies: 31 4.946482e-01 1.346017e+01 5.872656e-01 (3 -> 11) < Excitation energies: 32 4.949104e-01 1.346731e+01 6.738796e-01 (2 -> 12) < Excitation energies: 33 5.002712e-01 1.361318e+01 5.510485e-01 (2 -> 11) < Excitation energies: 34 5.061973e-01 1.377444e+01 9.110673e-01 (3 -> 13) < Excitation energies: 35 5.093968e-01 1.386150e+01 7.970821e-01 (2 -> 13) < Excitation energies: 36 7.535353e-01 2.050490e+01 9.839468e-01 (1 -> 7) < Excitation energies: 37 7.562870e-01 2.057978e+01 9.756861e-01 (1 -> 8) < Excitation energies: 38 7.648807e-01 2.081363e+01 8.705312e-01 (1 -> 9) < Excitation energies: 39 7.832738e-01 2.131414e+01 9.179494e-01 (1 -> 10) < Excitation energies: 40 7.868189e-01 2.141060e+01 -6.448150e-01 (1 -> 12) < Excitation energies: 41 7.887483e-01 2.146311e+01 5.921635e-01 (1 -> 12) < Excitation energies: 42 8.042010e-01 2.188360e+01 8.842294e-01 (1 -> 13) < Excitation energies: 43 1.073230e+00 2.920430e+01 7.702083e-01 (0 -> 9) < Excitation energies: 44 1.118257e+00 3.042956e+01 9.864592e-01 (0 -> 7) < Excitation energies: 45 1.122680e+00 3.054991e+01 9.484663e-01 (0 -> 8) < Excitation energies: 46 1.142665e+00 3.109375e+01 9.229475e-01 (0 -> 10) < Excitation energies: 47 1.147452e+00 3.122401e+01 -7.915913e-01 (0 -> 12) < Excitation energies: 48 1.151875e+00 3.134436e+01 6.448906e-01 (0 -> 11) < Excitation energies: 49 1.165961e+00 3.172767e+01 9.139642e-01 (0 -> 13) < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total dipole moment: 0 -1.970305e-02 -3.315693e-02 -1.357095e-02 4.088720e-02 -5.008018e-02 -8.427653e-02 -3.449391e-02 1.039249e-01 < Total dipole moment: 1 -1.772051e-02 -3.353267e-02 -2.195102e-02 4.382127e-02 -4.504105e-02 -8.523155e-02 -5.579393e-02 1.113826e-01 < Total dipole moment: 2 -3.229944e-02 -8.473434e-02 5.267536e-02 1.048707e-01 -8.209701e-02 -2.153732e-01 1.338874e-01 2.665547e-01 < Total dipole moment: 3 -5.269308e-02 -6.053312e-02 2.538421e-02 8.417349e-02 -1.339325e-01 -1.538599e-01 6.452023e-02 2.139477e-01 < Total dipole moment: 4 9.399910e-02 4.027709e-02 -1.052234e-02 1.028046e-01 2.389219e-01 1.023742e-01 -2.674512e-02 2.613034e-01 < Total dipole moment: 5 -1.601586e-02 -2.852033e-02 -2.960059e-02 4.411476e-02 -4.070826e-02 -7.249147e-02 -7.523721e-02 1.121286e-01 < Total dipole moment: 6 6.059731e-02 -1.706635e-02 -5.271343e-04 6.295691e-02 1.540230e-01 -4.337834e-02 -1.339842e-03 1.600205e-01 < Total dipole moment: 7 -9.441871e-03 -3.136256e-02 -1.323711e-02 3.532676e-02 -2.399885e-02 -7.971569e-02 -3.364539e-02 8.979170e-02 < Total dipole moment: 8 -2.707812e-02 -4.337193e-02 1.010790e-02 5.212023e-02 -6.882573e-02 -1.102405e-01 2.569173e-02 1.324764e-01 < Total dipole moment: 9 -4.076274e-02 -6.926920e-02 3.168697e-02 8.639379e-02 -1.036086e-01 -1.760648e-01 8.054027e-02 2.195912e-01 < Total dipole moment: 10 8.092630e-03 5.578868e-03 -2.279549e-02 2.482436e-02 2.056942e-02 1.418007e-02 -5.794036e-02 6.309723e-02 < Total dipole moment: 11 -3.900869e-02 -5.422243e-02 -2.541452e-05 6.679634e-02 -9.915021e-02 -1.378197e-01 -6.459729e-05 1.697794e-01 < Total dipole moment: 12 1.455520e-03 -2.916702e-02 -2.598370e-02 3.908947e-02 3.699563e-03 -7.413519e-02 -6.604400e-02 9.935554e-02 < Total dipole moment: 13 -1.231819e-02 -3.423802e-02 -2.658861e-03 3.648355e-02 -3.130973e-02 -8.702439e-02 -6.758152e-03 9.273196e-02 < Total dipole moment: 14 7.458388e-02 4.371318e-02 -3.601197e-02 9.365073e-02 1.895734e-01 1.111078e-01 -9.153332e-02 2.380365e-01 < Total dipole moment: 15 9.148815e-03 -1.348210e-02 -1.421547e-02 2.162285e-02 2.325397e-02 -3.426809e-02 -3.613214e-02 5.495981e-02 < Total dipole moment: 16 -6.692054e-02 -5.949116e-02 -7.406434e-03 8.984661e-02 -1.700951e-01 -1.512115e-01 -1.882528e-02 2.283673e-01 < Total dipole moment: 17 -2.585351e-02 -5.427716e-02 -2.356837e-04 6.012046e-02 -6.571308e-02 -1.379588e-01 -5.990482e-04 1.528110e-01 < Total dipole moment: 18 -4.877663e-02 -8.038529e-02 -1.300761e-01 1.605015e-01 -1.239779e-01 -2.043191e-01 -3.306204e-01 4.079542e-01 < Total dipole moment: 19 7.479949e-02 5.472330e-02 3.018764e-03 9.272926e-02 1.901214e-01 1.390928e-01 7.672933e-03 2.356943e-01 < Total dipole moment: 20 -2.998199e-02 -6.503206e-02 2.991829e-02 7.760923e-02 -7.620663e-02 -1.652951e-01 7.604472e-02 1.972630e-01 < Total dipole moment: 21 9.329262e-03 1.771126e-02 -1.793734e-02 2.687884e-02 2.371262e-02 4.501754e-02 -4.559217e-02 6.831920e-02 < Total dipole moment: 22 -1.049161e-01 -9.056123e-02 3.463752e-02 1.428583e-01 -2.666702e-01 -2.301837e-01 8.803981e-02 3.631096e-01 < Total dipole moment: 23 -2.611435e-02 -5.157884e-02 2.003253e-02 6.118528e-02 -6.637607e-02 -1.311004e-01 5.091762e-02 1.555175e-01 < Total dipole moment: 24 -1.359946e-01 -6.907223e-02 -4.659095e-02 1.594874e-01 -3.456639e-01 -1.755641e-01 -1.184224e-01 4.053765e-01 < Total dipole moment: 25 -6.017926e-02 -4.668610e-02 -2.324946e-02 7.963462e-02 -1.529604e-01 -1.186643e-01 -5.909424e-02 2.024110e-01 < Total dipole moment: 26 -7.247545e-02 -4.178586e-02 -4.585221e-02 9.540007e-02 -1.842142e-01 -1.062091e-01 -1.165447e-01 2.424828e-01 < Total dipole moment: 27 -7.309635e-03 -2.603849e-02 -2.243872e-02 3.514157e-02 -1.857924e-02 -6.618327e-02 -5.703355e-02 8.932099e-02 < Total dipole moment: 28 -9.566075e-02 -8.270634e-02 -1.202701e-01 1.745171e-01 -2.431454e-01 -2.102186e-01 -3.056962e-01 4.435783e-01 < Total dipole moment: 29 9.280940e-03 1.157600e-02 -3.521076e-02 3.820913e-02 2.358980e-02 2.942326e-02 -8.949686e-02 9.711794e-02 < Total dipole moment: 30 -1.168316e-02 -2.359979e-02 -7.905327e-02 8.332387e-02 -2.969564e-02 -5.998469e-02 -2.009334e-01 2.117882e-01 < Total dipole moment: 31 -8.265335e-02 -7.623519e-02 5.085862e-02 1.234098e-01 -2.100839e-01 -1.937706e-01 1.292698e-01 3.136765e-01 < Total dipole moment: 32 4.784529e-02 3.826108e-02 -1.094677e-03 6.127218e-02 1.216106e-01 9.724998e-02 -2.782391e-03 1.557384e-01 < Total dipole moment: 33 -2.810148e-02 -3.853719e-02 2.916426e-02 5.590494e-02 -7.142685e-02 -9.795180e-02 7.412817e-02 1.420962e-01 < Total dipole moment: 34 -9.828491e-02 -3.808173e-02 -4.353969e-03 1.054945e-01 -2.498154e-01 -9.679413e-02 -1.106669e-02 2.681404e-01 < Total dipole moment: 35 -2.030520e-04 1.921270e-02 -1.335998e-02 2.340210e-02 -5.161069e-04 4.883382e-02 -3.395769e-02 5.948221e-02 < Total dipole moment: 36 -6.609741e-02 -5.894623e-02 -4.478909e-02 9.924509e-02 -1.680029e-01 -1.498264e-01 -1.138425e-01 2.522559e-01 < Total dipole moment: 37 7.286957e-03 -5.923649e-02 -1.893932e-02 6.261597e-02 1.852160e-02 -1.505642e-01 -4.813896e-02 1.591539e-01 < Total dipole moment: 38 5.814751e-03 -6.624714e-02 1.236606e-02 6.764181e-02 1.477963e-02 -1.683835e-01 3.143140e-02 1.719284e-01 < Total dipole moment: 39 -2.149047e-02 -8.441974e-02 -1.430291e-01 1.674689e-01 -5.462334e-02 -2.145736e-01 -3.635437e-01 4.256637e-01 < Total dipole moment: 40 4.486518e-02 -1.296466e-02 3.763557e-02 5.997835e-02 1.140359e-01 -3.295288e-02 9.566011e-02 1.524498e-01 < Total dipole moment: 41 3.496209e-02 -3.016326e-02 4.313457e-02 6.318830e-02 8.886478e-02 -7.666737e-02 1.096372e-01 1.606087e-01 < Total dipole moment: 42 1.944546e-02 3.189353e-03 -1.527454e-02 2.493210e-02 4.942543e-02 8.106528e-03 -3.882402e-02 6.337108e-02 < Total dipole moment: 43 -6.191142e-02 -9.195551e-02 1.408557e-02 1.117463e-01 -1.573632e-01 -2.337276e-01 3.580197e-02 2.840309e-01 < Total dipole moment: 44 -1.235827e-01 -7.716456e-02 -5.356061e-02 1.552282e-01 -3.141159e-01 -1.961328e-01 -1.361375e-01 3.945507e-01 < Total dipole moment: 45 -4.752732e-02 -7.613723e-02 -2.888110e-02 9.428596e-02 -1.208024e-01 -1.935216e-01 -7.340845e-02 2.396511e-01 < Total dipole moment: 46 -8.041408e-02 -1.051143e-01 -1.515130e-01 2.011757e-01 -2.043922e-01 -2.671740e-01 -3.851078e-01 5.113376e-01 < Total dipole moment: 47 6.084441e-02 3.769240e-02 2.418570e-03 7.161430e-02 1.546511e-01 9.580453e-02 6.147392e-03 1.820254e-01 < Total dipole moment: 48 -7.240729e-02 -9.930245e-02 4.665478e-02 1.314552e-01 -1.840410e-01 -2.524017e-01 1.185846e-01 3.341258e-01 < Total dipole moment: 49 -4.984420e-02 -2.350296e-02 -2.310708e-02 5.975592e-02 -1.266914e-01 -5.973857e-02 -5.873234e-02 1.518844e-01 < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic dipole moment: 0 7.970953e-03 -2.184658e-02 5.705647e-04 2.326230e-02 2.026014e-02 -5.552849e-02 1.450231e-03 5.912689e-02 < Electronic dipole moment: 1 9.953496e-03 -2.222232e-02 -7.809506e-03 2.557131e-02 2.529927e-02 -5.648351e-02 -1.984979e-02 6.499580e-02 < Electronic dipole moment: 2 -4.625435e-03 -7.342399e-02 6.681687e-02 9.938295e-02 -1.175669e-02 -1.866252e-01 1.698316e-01 2.526063e-01 < Electronic dipole moment: 3 -2.501907e-02 -4.922277e-02 3.952572e-02 6.790521e-02 -6.359215e-02 -1.251118e-01 1.004644e-01 1.725979e-01 < Electronic dipole moment: 4 1.216731e-01 5.158744e-02 3.619175e-03 1.322071e-01 3.092622e-01 1.311222e-01 9.199027e-03 3.360369e-01 < Electronic dipole moment: 5 1.165815e-02 -1.720999e-02 -1.545908e-02 2.590520e-02 2.963206e-02 -4.374343e-02 -3.929307e-02 6.584446e-02 < Electronic dipole moment: 6 8.827132e-02 -5.756001e-03 1.361438e-02 8.950033e-02 2.243634e-01 -1.463030e-02 3.460430e-02 2.274872e-01 < Electronic dipole moment: 7 1.823214e-02 -2.005221e-02 9.043977e-04 2.711678e-02 4.634148e-02 -5.096765e-02 2.298750e-03 6.892400e-02 < Electronic dipole moment: 8 5.958871e-04 -3.206158e-02 2.424942e-02 4.020366e-02 1.514594e-03 -8.149243e-02 6.163588e-02 1.021875e-01 < Electronic dipole moment: 9 -1.308873e-02 -5.795886e-02 4.582848e-02 7.503862e-02 -3.326825e-02 -1.473167e-01 1.164844e-01 1.907292e-01 < Electronic dipole moment: 10 3.576664e-02 1.688922e-02 -8.653976e-03 4.048937e-02 9.090974e-02 4.292811e-02 -2.199622e-02 1.029137e-01 < Electronic dipole moment: 11 -1.133468e-02 -4.291209e-02 1.411610e-02 4.657452e-02 -2.880989e-02 -1.090717e-01 3.587955e-02 1.183807e-01 < Electronic dipole moment: 12 2.912953e-02 -1.785667e-02 -1.184219e-02 3.616113e-02 7.403989e-02 -4.538715e-02 -3.009986e-02 9.191246e-02 < Electronic dipole moment: 13 1.535581e-02 -2.292768e-02 1.148265e-02 2.988864e-02 3.903059e-02 -5.827635e-02 2.918599e-02 7.596935e-02 < Electronic dipole moment: 14 1.022579e-01 5.502352e-02 -2.187046e-02 1.181634e-01 2.599137e-01 1.398559e-01 -5.558918e-02 3.003414e-01 < Electronic dipole moment: 15 3.682282e-02 -2.171753e-03 -7.396335e-05 3.688688e-02 9.359430e-02 -5.520048e-03 -1.879961e-04 9.375713e-02 < Electronic dipole moment: 16 -3.924654e-02 -4.818082e-02 6.735077e-03 6.250634e-02 -9.975476e-02 -1.224634e-01 1.711886e-02 1.588753e-01 < Electronic dipole moment: 17 1.820498e-03 -4.296681e-02 1.390583e-02 4.519771e-02 4.627246e-03 -1.092108e-01 3.534510e-02 1.148812e-01 < Electronic dipole moment: 18 -2.110262e-02 -6.907494e-02 -1.159345e-01 1.365924e-01 -5.363753e-02 -1.755710e-01 -2.946763e-01 3.471834e-01 < Electronic dipole moment: 19 1.024735e-01 6.603365e-02 1.716028e-02 1.231086e-01 2.604617e-01 1.678408e-01 4.361708e-02 3.129110e-01 < Electronic dipole moment: 20 -2.307983e-03 -5.372172e-02 4.405980e-02 6.951702e-02 -5.866308e-03 -1.365470e-01 1.119889e-01 1.766947e-01 < Electronic dipole moment: 21 3.700327e-02 2.902161e-02 -3.795826e-03 4.717949e-02 9.405295e-02 7.376558e-02 -9.648030e-03 1.199183e-01 < Electronic dipole moment: 22 -7.724211e-02 -7.925089e-02 4.877903e-02 1.209398e-01 -1.963299e-01 -2.014357e-01 1.239840e-01 3.073984e-01 < Electronic dipole moment: 23 1.559656e-03 -4.026850e-02 3.417404e-02 5.283795e-02 3.964250e-03 -1.023523e-01 8.686176e-02 1.343007e-01 < Electronic dipole moment: 24 -1.083206e-01 -5.776188e-02 -3.244944e-02 1.269754e-01 -2.753235e-01 -1.468161e-01 -8.247827e-02 3.227393e-01 < Electronic dipole moment: 25 -3.250525e-02 -3.537575e-02 -9.107946e-03 4.889775e-02 -8.262012e-02 -8.991622e-02 -2.315009e-02 1.242857e-01 < Electronic dipole moment: 26 -4.480144e-02 -3.047552e-02 -3.171070e-02 6.278132e-02 -1.138739e-01 -7.746105e-02 -8.060057e-02 1.595742e-01 < Electronic dipole moment: 27 2.036437e-02 -1.472815e-02 -8.297210e-03 2.646639e-02 5.176108e-02 -3.743522e-02 -2.108941e-02 6.727086e-02 < Electronic dipole moment: 28 -6.798674e-02 -7.139600e-02 -1.061286e-01 1.448546e-01 -1.728051e-01 -1.814706e-01 -2.697520e-01 3.681838e-01 < Electronic dipole moment: 29 3.695495e-02 2.288634e-02 -2.106925e-02 4.830493e-02 9.393013e-02 5.817130e-02 -5.355271e-02 1.227789e-01 < Electronic dipole moment: 30 1.599085e-02 -1.228944e-02 -6.491176e-02 6.797260e-02 4.064468e-02 -3.123665e-02 -1.649893e-01 1.727692e-01 < Electronic dipole moment: 31 -5.497935e-02 -6.492484e-02 6.500013e-02 1.070653e-01 -1.397436e-01 -1.650225e-01 1.652139e-01 2.721329e-01 < Electronic dipole moment: 32 7.551930e-02 4.957142e-02 1.304683e-02 9.127273e-02 1.919509e-01 1.259980e-01 3.316175e-02 2.319922e-01 < Electronic dipole moment: 33 -4.274736e-04 -2.722685e-02 4.330577e-02 5.115539e-02 -1.086530e-03 -6.920376e-02 1.100723e-01 1.300241e-01 < Electronic dipole moment: 34 -7.061090e-02 -2.677139e-02 9.787542e-03 7.614725e-02 -1.794751e-01 -6.804609e-02 2.487746e-02 1.935470e-01 < Electronic dipole moment: 35 2.747096e-02 3.052305e-02 7.815313e-04 4.107214e-02 6.982422e-02 7.758187e-02 1.986455e-03 1.043950e-01 < Electronic dipole moment: 36 -3.842340e-02 -4.763589e-02 -3.064758e-02 6.844567e-02 -9.766257e-02 -1.210784e-01 -7.789838e-02 1.739716e-01 < Electronic dipole moment: 37 3.496096e-02 -4.792614e-02 -4.797810e-03 5.951641e-02 8.886193e-02 -1.218161e-01 -1.219482e-02 1.512757e-01 < Electronic dipole moment: 38 3.348876e-02 -5.493680e-02 2.650757e-02 6.958592e-02 8.511995e-02 -1.396354e-01 6.737555e-02 1.768698e-01 < Electronic dipole moment: 39 6.183537e-03 -7.310939e-02 -1.288876e-01 1.483079e-01 1.571699e-02 -1.858256e-01 -3.275996e-01 3.769611e-01 < Electronic dipole moment: 40 7.253918e-02 -1.654309e-03 5.177709e-02 8.913774e-02 1.843762e-01 -4.204835e-03 1.316043e-01 2.265656e-01 < Electronic dipole moment: 41 6.263609e-02 -1.885291e-02 5.727609e-02 8.694402e-02 1.592051e-01 -4.791933e-02 1.455813e-01 2.209897e-01 < Electronic dipole moment: 42 4.711946e-02 1.449970e-02 -1.133030e-03 4.931297e-02 1.197658e-01 3.685457e-02 -2.879877e-03 1.253411e-01 < Electronic dipole moment: 43 -3.423741e-02 -8.064516e-02 2.822709e-02 9.204678e-02 -8.702283e-02 -2.049796e-01 7.174611e-02 2.339596e-01 < Electronic dipole moment: 44 -9.590865e-02 -6.585422e-02 -3.941910e-02 1.228378e-01 -2.437755e-01 -1.673848e-01 -1.001934e-01 3.122225e-01 < Electronic dipole moment: 45 -1.985331e-02 -6.482688e-02 -1.473959e-02 6.938252e-02 -5.046210e-02 -1.647735e-01 -3.746430e-02 1.763528e-01 < Electronic dipole moment: 46 -5.274007e-02 -9.380396e-02 -1.373715e-01 1.745040e-01 -1.340519e-01 -2.384259e-01 -3.491637e-01 4.435449e-01 < Electronic dipole moment: 47 8.851841e-02 4.900274e-02 1.656008e-02 1.025232e-01 2.249914e-01 1.245526e-01 4.209154e-02 2.605881e-01 < Electronic dipole moment: 48 -4.473328e-02 -8.799210e-02 6.079629e-02 1.159304e-01 -1.137007e-01 -2.236537e-01 1.545288e-01 2.946658e-01 < Electronic dipole moment: 49 -2.217020e-02 -1.219261e-02 -8.965566e-03 2.684322e-02 -5.635103e-02 -3.099052e-02 -2.278820e-02 6.822868e-02 < < | from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Transition dipole moment: 0 -> 1 -6.403590e-01 -2.928518e-01 -6.172387e-02 7.068463e-01 -1.627631e+00 -7.443553e-01 -1.568865e-01 1.796624e+00 < Transition dipole moment: 0 -> 2 7.702063e-02 1.176012e-01 1.419631e+00 1.426574e+00 1.957670e-01 2.989126e-01 3.608342e+00 3.625990e+00 < Transition dipole moment: 0 -> 3 3.105901e-01 1.277110e+00 -1.736071e-01 1.325751e+00 7.894414e-01 3.246090e+00 -4.412653e-01 3.369723e+00 < Transition dipole moment: 0 -> 4 9.488687e-02 2.205109e-01 1.485764e-01 2.823181e-01 2.411784e-01 5.604830e-01 3.776436e-01 7.175813e-01 < Transition dipole moment: 0 -> 5 1.007731e-03 6.570381e-02 -8.976855e-02 1.112493e-01 2.561397e-03 1.670025e-01 -2.281689e-01 2.827675e-01 < Transition dipole moment: 0 -> 6 4.893524e-02 1.450003e-02 -9.635834e-01 9.649342e-01 1.243810e-01 3.685541e-02 -2.449185e+00 2.452618e+00 < Transition dipole moment: 0 -> 7 2.421989e-01 -3.793368e-01 -6.122734e-01 7.598918e-01 6.156084e-01 -9.641783e-01 -1.556244e+00 1.931453e+00 < Transition dipole moment: 0 -> 8 9.488390e-01 -1.048528e+00 1.498058e-01 1.422023e+00 2.411709e+00 -2.665093e+00 3.807685e-01 3.614422e+00 < Transition dipole moment: 0 -> 9 1.429586e+00 3.274918e-01 -4.712176e-02 1.467374e+00 3.633645e+00 8.324013e-01 -1.197716e-01 3.729693e+00 < Transition dipole moment: 0 -> 10 2.001950e-04 -6.870956e-02 3.453658e-03 6.879659e-02 5.088450e-04 -1.746423e-01 8.778326e-03 1.748635e-01 < Transition dipole moment: 0 -> 11 -5.429540e-02 4.935341e-01 -4.935492e-02 4.989587e-01 -1.380052e-01 1.254439e+00 -1.254477e-01 1.268227e+00 < Transition dipole moment: 0 -> 12 1.538989e-02 -1.256166e-01 -1.742315e-02 1.277496e-01 3.911719e-02 -3.192857e-01 -4.428523e-02 3.247071e-01 < Transition dipole moment: 0 -> 13 -2.096815e-02 4.811658e-02 2.432546e-01 2.488527e-01 -5.329573e-02 1.223002e-01 6.182916e-01 6.325206e-01 < Transition dipole moment: 0 -> 14 4.075281e-03 3.043824e-02 -9.828699e-03 3.224435e-02 1.035833e-02 7.736631e-02 -2.498207e-02 8.195697e-02 < Transition dipole moment: 0 -> 15 -3.344824e-03 9.163387e-03 1.717533e-02 1.975215e-02 -8.501696e-03 2.329101e-02 4.365535e-02 5.020498e-02 < Transition dipole moment: 0 -> 16 -2.232176e-02 -1.477341e-02 -3.090116e-01 3.101688e-01 -5.673626e-02 -3.755028e-02 -7.854292e-01 7.883705e-01 < Transition dipole moment: 0 -> 17 -6.800303e-02 -3.473620e-01 3.087213e-02 3.552997e-01 -1.728465e-01 -8.829064e-01 7.846915e-02 9.030820e-01 < Transition dipole moment: 0 -> 18 -9.498635e-03 -4.996996e-02 -1.463144e-02 5.292731e-02 -2.414313e-02 -1.270110e-01 -3.718943e-02 1.345278e-01 < Transition dipole moment: 0 -> 19 2.314452e-03 5.702736e-03 -7.756313e-03 9.901428e-03 5.882750e-03 1.449491e-02 -1.971458e-02 2.516693e-02 < Transition dipole moment: 0 -> 20 1.049624e-01 -8.633264e-02 -2.220052e-02 1.377073e-01 2.667880e-01 -2.194357e-01 -5.642811e-02 3.500171e-01 < Transition dipole moment: 0 -> 21 4.079800e-03 4.599560e-03 3.234424e-04 6.156731e-03 1.036982e-02 1.169092e-02 8.221088e-04 1.564885e-02 < Transition dipole moment: 0 -> 22 -6.758866e-03 -1.087299e-03 -5.920309e-03 9.050666e-03 -1.717933e-02 -2.763639e-03 -1.504793e-02 2.300450e-02 < Transition dipole moment: 0 -> 23 -1.144591e-02 8.437513e-04 -1.294814e-03 1.154978e-02 -2.909262e-02 2.144602e-03 -3.291089e-03 2.935662e-02 < Transition dipole moment: 0 -> 24 -2.574004e-03 -3.344215e-04 1.184424e-02 1.212531e-02 -6.542466e-03 -8.500148e-04 3.010505e-02 3.081948e-02 < Transition dipole moment: 0 -> 25 -1.905393e-03 1.860536e-02 -2.412938e-02 3.052895e-02 -4.843028e-03 4.729012e-02 -6.133078e-02 7.759687e-02 < Transition dipole moment: 0 -> 26 -2.008059e-03 -3.631493e-04 1.221730e-02 1.238655e-02 -5.103979e-03 -9.230337e-04 3.105329e-02 3.148348e-02 < Transition dipole moment: 0 -> 27 2.834197e-03 1.884958e-02 -6.947299e-03 2.028804e-02 7.203812e-03 4.791087e-02 -1.765828e-02 5.156706e-02 < Transition dipole moment: 0 -> 28 2.006223e-01 -3.607901e-01 -9.242050e-02 4.230371e-01 5.099312e-01 -9.170371e-01 -2.349095e-01 1.075253e+00 < Transition dipole moment: 0 -> 29 2.019368e-02 -3.101806e-02 2.146470e-01 2.178147e-01 5.132723e-02 -7.884006e-02 5.455785e-01 5.536299e-01 < Transition dipole moment: 0 -> 30 -1.127395e-02 8.519776e-03 -7.079818e-01 7.081228e-01 -2.865553e-02 2.165511e-02 -1.799511e+00 1.799869e+00 < Transition dipole moment: 0 -> 31 -1.607945e-02 4.081191e-03 4.734593e-02 5.016814e-02 -4.086990e-02 1.037336e-02 1.203414e-01 1.275147e-01 < Transition dipole moment: 0 -> 32 -1.149502e-01 -3.517884e-01 -2.381477e-02 3.708581e-01 -2.921742e-01 -8.941571e-01 -6.053113e-02 9.426275e-01 < Transition dipole moment: 0 -> 33 -2.617082e-02 -6.938863e-02 4.298159e-02 8.571529e-02 -6.651961e-02 -1.763683e-01 1.092483e-01 2.178666e-01 < Transition dipole moment: 0 -> 34 7.633222e-04 -5.911730e-02 5.238137e-01 5.271397e-01 1.940172e-03 -1.502612e-01 1.331402e+00 1.339856e+00 < Transition dipole moment: 0 -> 35 3.884742e-02 7.293932e-01 2.201590e-02 7.307587e-01 9.874030e-02 1.853933e+00 5.595884e-02 1.857404e+00 < Transition dipole moment: 0 -> 36 6.167564e-03 -9.244275e-04 -1.950404e-03 6.534332e-03 1.567639e-02 -2.349661e-03 -4.957433e-03 1.660862e-02 < Transition dipole moment: 0 -> 37 8.286081e-03 1.557214e-03 -5.828579e-04 8.451259e-03 2.106112e-02 3.958044e-03 -1.481477e-03 2.148096e-02 < Transition dipole moment: 0 -> 38 -1.194697e-02 6.249528e-03 3.443411e-03 1.391560e-02 -3.036618e-02 1.588472e-02 8.752280e-03 3.536992e-02 < Transition dipole moment: 0 -> 39 -2.026413e-02 5.543267e-03 9.944804e-02 1.016429e-01 -5.150628e-02 1.408958e-02 2.527718e-01 2.583505e-01 < Transition dipole moment: 0 -> 40 -8.144368e-02 8.239234e-02 -5.052892e-03 1.159616e-01 -2.070092e-01 2.094205e-01 -1.284317e-02 2.947452e-01 < Transition dipole moment: 0 -> 41 -1.716766e-02 -2.691478e-02 -4.775384e-03 3.227907e-02 -4.363586e-02 -6.841056e-02 -1.213782e-02 8.204523e-02 < Transition dipole moment: 0 -> 42 8.340174e-01 -1.081953e-02 -7.342526e-04 8.340879e-01 2.119861e+00 -2.750051e-02 -1.866284e-03 2.120040e+00 < Transition dipole moment: 0 -> 43 7.419797e-01 -4.783800e-03 2.921056e-03 7.420009e-01 1.885925e+00 -1.215921e-02 7.424585e-03 1.885979e+00 < Transition dipole moment: 0 -> 44 -2.535813e-02 1.091461e-03 4.688021e-02 5.331022e-02 -6.445395e-02 2.774218e-03 1.191576e-01 1.355011e-01 < Transition dipole moment: 0 -> 45 -9.274955e-02 5.449524e-02 -4.155975e-03 1.076545e-01 -2.357459e-01 1.385131e-01 -1.056344e-02 2.736304e-01 < Transition dipole moment: 0 -> 46 9.912743e-03 -8.280029e-04 -2.568563e-03 1.027354e-02 2.519569e-02 -2.104574e-03 -6.528637e-03 2.611273e-02 < Transition dipole moment: 0 -> 47 4.885281e-02 5.864832e-04 -9.461508e-04 4.886549e-02 1.241715e-01 1.490692e-03 -2.404876e-03 1.242037e-01 < Transition dipole moment: 0 -> 48 7.957732e-01 -1.828358e-03 2.798871e-03 7.957802e-01 2.022654e+00 -4.647223e-03 7.114022e-03 2.022672e+00 < Transition dipole moment: 0 -> 49 -5.630741e-03 6.748356e-03 2.283548e-03 9.080757e-03 -1.431192e-02 1.715261e-02 5.804200e-03 2.308099e-02 < < < ********** DONE: AM1-CIS ********** < < < Energies: < | kind | [a.u.] | [eV] | < Core kinetic: 2.367617e-05 6.442665e-04 < Core repulsion: 2.193232e+01 5.968136e+02 < Electronic < (inc. core rep.): -1.216945e+01 -3.311501e+02 < Total: -1.216942e+01 -3.311495e+02 < Error: 2.946238e-07 8.017187e-06 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 3.089896e-05 3.778845e-02 -2.902924e-07 1.635103e-05 1.999679e-02 -1.536161e-07 < Atom coordinates: 1 C 2.822840e+00 -2.834301e-02 3.779378e-03 1.493783e+00 -1.499847e-02 1.999961e-03 < Atom coordinates: 2 H -6.614850e-01 1.967527e+00 1.885851e-03 -3.500428e-01 1.041170e+00 9.979494e-04 < Atom coordinates: 3 H -6.956647e-01 -9.836357e-01 -1.738594e+00 -3.681299e-01 -5.205176e-01 -9.200244e-01 < Atom coordinates: 4 H -6.992647e-01 -9.842134e-01 1.703832e+00 -3.700349e-01 -5.208233e-01 9.016288e-01 < Atom coordinates: 5 H 3.499659e+00 9.827044e-01 -1.702154e+00 1.851940e+00 5.200248e-01 -9.007409e-01 < Atom coordinates: 6 H 3.458276e+00 9.902651e-01 1.719729e+00 1.830041e+00 5.240257e-01 9.100412e-01 < Atom coordinates: 7 H 3.514961e+00 -1.965617e+00 -9.314908e-07 1.860037e+00 -1.040160e+00 -4.929237e-07 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.409688e+00 4.008515e-03 9.965583e-04 7.459748e-01 2.121215e-03 5.273559e-04 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04 < < | i-th | atom type | px[a.u.] | py[a.u.] | pz[a.u.] | | px[u] | py[u] | pz[u] | [u] = [(g/Mol)*(angst/fs)] < Atom momenta: 0 C 3.926432e-03 -7.714902e-04 -3.689235e-05 3.271648e-01 -6.428341e-02 -3.074007e-03 < Atom momenta: 1 C -4.133485e-03 3.667193e-04 -9.460478e-06 -3.444172e-01 3.055640e-02 -7.882819e-04 < Atom momenta: 2 H -8.613016e-04 1.414128e-03 -4.130216e-05 -7.176683e-02 1.178303e-01 -3.441449e-03 < Atom momenta: 3 H -6.027000e-04 -3.538160e-04 -4.905778e-04 -5.021919e-02 -2.948125e-02 -4.087675e-02 < Atom momenta: 4 H -7.035819e-04 -4.690305e-04 5.808079e-04 -5.862503e-02 -3.908135e-02 4.839506e-02 < Atom momenta: 5 H 7.982434e-04 4.985706e-04 -8.228149e-04 6.651258e-02 4.154274e-02 -6.855997e-02 < Atom momenta: 6 H 8.252174e-04 5.176039e-04 8.301689e-04 6.876015e-02 4.312866e-02 6.917274e-02 < Atom momenta: 7 H 7.511755e-04 -1.202685e-03 -9.929151e-06 6.259072e-02 -1.002121e-01 -8.273335e-04 < < Time in [fs]: 0.100000 < ========== DONE: MD step 2 < < ========== START: MD step 3 < ********** START: AM1-SCF ********** < | RMS density | DIIS error | DIIS on/off | damping on/off | < < < < AM1-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.235207e+00 -3.361196e+01 < Energy of MO: 1 occ -8.655819e-01 -2.355387e+01 < Energy of MO: 2 occ -5.570767e-01 -1.515895e+01 < Energy of MO: 3 occ -5.516683e-01 -1.501178e+01 < Energy of MO: 4 occ -4.786209e-01 -1.302404e+01 < Energy of MO: 5 occ -4.379627e-01 -1.191767e+01 < Energy of MO: 6 occ -4.317449e-01 -1.174847e+01 < Energy of MO: 7 unocc 1.524413e-01 4.148173e+00 < Energy of MO: 8 unocc 1.566228e-01 4.261958e+00 < Energy of MO: 9 unocc 1.686511e-01 4.589267e+00 < Energy of MO: 10 unocc 1.840764e-01 5.009015e+00 < Energy of MO: 11 unocc 1.860927e-01 5.063881e+00 < Energy of MO: 12 unocc 1.889938e-01 5.142824e+00 < Energy of MO: 13 unocc 1.950409e-01 5.307376e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.246037e+01 -3.390667e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.193170e+01 5.967968e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -1.965407e-02 -3.311194e-02 -1.355547e-02 4.082197e-02 -4.995567e-02 -8.416216e-02 -3.445457e-02 1.037591e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 8.003809e-03 -2.183311e-02 5.824346e-04 2.326123e-02 2.034366e-02 -5.549425e-02 1.480401e-03 5.912417e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -2.765788e-02 -1.127882e-02 -1.413790e-02 3.304619e-02 -7.029933e-02 -2.866791e-02 -3.593497e-02 8.399504e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.164442e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.148263e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 7.498299e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 6.944983e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 7.030771e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 7.042963e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 7.029949e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 7.580089e-02 < < ********** DONE: AM1-SCF ********** < < < ********** START: AM1-CIS ********** < ----------- START: Calculation of the CIS matrix ----------- < ----------- DONE: Calculation of the CIS matrix ----------- < < ====== START: Direct-CIS ===== < < ====== DONE: Direct-CIS ===== < < < | i-th | e[a.u.] | e[eV] | dominant eigenvector coefficients (occ. -> vir.) | < Excitation energies: 1 2.908957e-01 7.915739e+00 7.073918e-01 (6 -> 7) < Excitation energies: 2 3.075892e-01 8.369995e+00 6.078897e-01 (6 -> 11) < Excitation energies: 3 3.114443e-01 8.474897e+00 5.191121e-01 (5 -> 11) < Excitation energies: 4 3.126274e-01 8.507092e+00 6.436070e-01 (6 -> 12) < Excitation energies: 5 3.178710e-01 8.649778e+00 5.948054e-01 (5 -> 13) < Excitation energies: 6 3.183084e-01 8.661682e+00 7.451121e-01 (6 -> 8) < Excitation energies: 7 3.240029e-01 8.816637e+00 6.177533e-01 (6 -> 9) < Excitation energies: 8 3.258100e-01 8.865812e+00 7.473857e-01 (5 -> 9) < Excitation energies: 9 3.279863e-01 8.925034e+00 5.189882e-01 (4 -> 11) < Excitation energies: 10 3.316243e-01 9.024030e+00 5.457300e-01 (5 -> 13) < Excitation energies: 11 3.426513e-01 9.324091e+00 -4.963833e-01 (5 -> 8) < Excitation energies: 12 3.446905e-01 9.379582e+00 5.706248e-01 (5 -> 10) < Excitation energies: 13 3.471716e-01 9.447095e+00 -4.819567e-01 (4 -> 7) < Excitation energies: 14 3.617492e-01 9.843775e+00 6.480616e-01 (5 -> 12) < Excitation energies: 15 3.642810e-01 9.912669e+00 8.032183e-01 (6 -> 13) < Excitation energies: 16 3.679697e-01 1.001304e+01 8.145238e-01 (4 -> 7) < Excitation energies: 17 3.757682e-01 1.022526e+01 7.790193e-01 (4 -> 8) < Excitation energies: 18 3.784480e-01 1.029818e+01 8.943960e-01 (4 -> 10) < Excitation energies: 19 3.823073e-01 1.040319e+01 -7.320612e-01 (4 -> 12) < Excitation energies: 20 3.928118e-01 1.068904e+01 -7.024904e-01 (4 -> 9) < Excitation energies: 21 4.089445e-01 1.112804e+01 8.026463e-01 (4 -> 13) < Excitation energies: 22 4.275059e-01 1.163312e+01 7.177800e-01 (3 -> 9) < Excitation energies: 23 4.326252e-01 1.177243e+01 7.213255e-01 (2 -> 9) < Excitation energies: 24 4.607239e-01 1.253704e+01 9.191427e-01 (3 -> 7) < Excitation energies: 25 4.644466e-01 1.263834e+01 7.508677e-01 (3 -> 8) < Excitation energies: 26 4.662517e-01 1.268746e+01 7.812099e-01 (2 -> 7) < Excitation energies: 27 4.714566e-01 1.282909e+01 8.797335e-01 (2 -> 8) < Excitation energies: 28 4.831431e-01 1.314710e+01 8.566533e-01 (3 -> 10) < Excitation energies: 29 4.870171e-01 1.325252e+01 6.566026e-01 (3 -> 12) < Excitation energies: 30 4.897815e-01 1.332774e+01 7.116340e-01 (2 -> 10) < Excitation energies: 31 4.946178e-01 1.345934e+01 5.874038e-01 (3 -> 11) < Excitation energies: 32 4.948849e-01 1.346661e+01 6.743456e-01 (2 -> 12) < Excitation energies: 33 5.002380e-01 1.361228e+01 5.509949e-01 (2 -> 11) < Excitation energies: 34 5.061674e-01 1.377363e+01 9.110347e-01 (3 -> 13) < Excitation energies: 35 5.093660e-01 1.386066e+01 7.969483e-01 (2 -> 13) < Excitation energies: 36 7.534877e-01 2.050361e+01 9.839492e-01 (1 -> 7) < Excitation energies: 37 7.562392e-01 2.057848e+01 9.757169e-01 (1 -> 8) < Excitation energies: 38 7.648540e-01 2.081290e+01 8.700821e-01 (1 -> 9) < Excitation energies: 39 7.832327e-01 2.131302e+01 9.178070e-01 (1 -> 10) < Excitation energies: 40 7.867764e-01 2.140945e+01 -6.449153e-01 (1 -> 12) < Excitation energies: 41 7.886985e-01 2.146175e+01 5.919259e-01 (1 -> 12) < Excitation energies: 42 8.041540e-01 2.188232e+01 8.841613e-01 (1 -> 13) < Excitation energies: 43 1.073199e+00 2.920347e+01 7.699134e-01 (0 -> 9) < Excitation energies: 44 1.118208e+00 3.042824e+01 9.864759e-01 (0 -> 7) < Excitation energies: 45 1.122629e+00 3.054853e+01 9.486642e-01 (0 -> 8) < Excitation energies: 46 1.142621e+00 3.109256e+01 9.227916e-01 (0 -> 10) < Excitation energies: 47 1.147407e+00 3.122277e+01 -7.919972e-01 (0 -> 12) < Excitation energies: 48 1.151822e+00 3.134293e+01 6.448211e-01 (0 -> 11) < Excitation energies: 49 1.165910e+00 3.172628e+01 9.138845e-01 (0 -> 13) < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total dipole moment: 0 -1.965407e-02 -3.311194e-02 -1.355547e-02 4.082197e-02 -4.995567e-02 -8.416216e-02 -3.445457e-02 1.037591e-01 < Total dipole moment: 1 -1.765281e-02 -3.348396e-02 -2.193807e-02 4.375016e-02 -4.486897e-02 -8.510776e-02 -5.576102e-02 1.112018e-01 < Total dipole moment: 2 -3.228224e-02 -8.467950e-02 5.276075e-02 1.048640e-01 -8.205329e-02 -2.152339e-01 1.341045e-01 2.665377e-01 < Total dipole moment: 3 -5.264067e-02 -6.049899e-02 2.541842e-02 8.412648e-02 -1.337993e-01 -1.537731e-01 6.460719e-02 2.138282e-01 < Total dipole moment: 4 9.393874e-02 4.028233e-02 -1.046989e-02 1.027462e-01 2.387685e-01 1.023875e-01 -2.661180e-02 2.611547e-01 < Total dipole moment: 5 -1.608847e-02 -2.852766e-02 -2.957065e-02 4.412584e-02 -4.089282e-02 -7.251009e-02 -7.516111e-02 1.121567e-01 < Total dipole moment: 6 6.053969e-02 -1.704598e-02 -5.640159e-04 6.289625e-02 1.538766e-01 -4.332656e-02 -1.433586e-03 1.598663e-01 < Total dipole moment: 7 -9.277824e-03 -3.128894e-02 -1.322449e-02 3.521310e-02 -2.358188e-02 -7.952856e-02 -3.361330e-02 8.950280e-02 < Total dipole moment: 8 -2.691144e-02 -4.313278e-02 9.961015e-03 5.180621e-02 -6.840206e-02 -1.096326e-01 2.531838e-02 1.316783e-01 < Total dipole moment: 9 -4.092099e-02 -6.950002e-02 3.205459e-02 8.678869e-02 -1.040108e-01 -1.766515e-01 8.147466e-02 2.205949e-01 < Total dipole moment: 10 8.151589e-03 5.593078e-03 -2.284285e-02 2.489030e-02 2.071928e-02 1.421619e-02 -5.806075e-02 6.326484e-02 < Total dipole moment: 11 -3.894514e-02 -5.418335e-02 -1.204092e-06 6.672750e-02 -9.898869e-02 -1.377204e-01 -3.060497e-06 1.696044e-01 < Total dipole moment: 12 1.507253e-03 -2.908818e-02 -2.597531e-02 3.902705e-02 3.831056e-03 -7.393478e-02 -6.602266e-02 9.919688e-02 < Total dipole moment: 13 -1.226980e-02 -3.422576e-02 -2.607696e-03 3.645203e-02 -3.118674e-02 -8.699321e-02 -6.628102e-03 9.265184e-02 < Total dipole moment: 14 7.459945e-02 4.377328e-02 -3.608960e-02 9.372106e-02 1.896129e-01 1.112606e-01 -9.173063e-02 2.382152e-01 < Total dipole moment: 15 9.159557e-03 -1.346097e-02 -1.422421e-02 2.161997e-02 2.328128e-02 -3.421437e-02 -3.615434e-02 5.495250e-02 < Total dipole moment: 16 -6.685179e-02 -5.944364e-02 -7.377801e-03 8.976157e-02 -1.699203e-01 -1.510907e-01 -1.875250e-02 2.281512e-01 < Total dipole moment: 17 -2.583571e-02 -5.428177e-02 -1.610152e-04 6.011672e-02 -6.566783e-02 -1.379705e-01 -4.092598e-04 1.528015e-01 < Total dipole moment: 18 -4.882019e-02 -8.038750e-02 -1.301226e-01 1.605536e-01 -1.240886e-01 -2.043247e-01 -3.307387e-01 4.080866e-01 < Total dipole moment: 19 7.494248e-02 5.486729e-02 2.924442e-03 9.292657e-02 1.904848e-01 1.394588e-01 7.433191e-03 2.361958e-01 < Total dipole moment: 20 -2.992574e-02 -6.498402e-02 2.992005e-02 7.754793e-02 -7.606367e-02 -1.651729e-01 7.604919e-02 1.971072e-01 < Total dipole moment: 21 9.403121e-03 1.774256e-02 -1.795748e-02 2.693860e-02 2.390035e-02 4.509710e-02 -4.564337e-02 6.847111e-02 < Total dipole moment: 22 -1.048933e-01 -9.056808e-02 3.480089e-02 1.428856e-01 -2.666122e-01 -2.302012e-01 8.845505e-02 3.631789e-01 < Total dipole moment: 23 -2.615873e-02 -5.161116e-02 2.019305e-02 6.128418e-02 -6.648888e-02 -1.311825e-01 5.132563e-02 1.557689e-01 < Total dipole moment: 24 -1.358297e-01 -6.900269e-02 -4.655574e-02 1.593063e-01 -3.452446e-01 -1.753874e-01 -1.183329e-01 4.049164e-01 < Total dipole moment: 25 -6.005022e-02 -4.662056e-02 -2.323934e-02 7.949574e-02 -1.526325e-01 -1.184977e-01 -5.906853e-02 2.020581e-01 < Total dipole moment: 26 -7.235591e-02 -4.172766e-02 -4.583463e-02 9.527533e-02 -1.839104e-01 -1.060612e-01 -1.165000e-01 2.421658e-01 < Total dipole moment: 27 -7.226616e-03 -2.598740e-02 -2.243811e-02 3.508615e-02 -1.836823e-02 -6.605340e-02 -5.703200e-02 8.918011e-02 < Total dipole moment: 28 -9.564964e-02 -8.268989e-02 -1.202978e-01 1.745223e-01 -2.431172e-01 -2.101768e-01 -3.057665e-01 4.435915e-01 < Total dipole moment: 29 9.393161e-03 1.168619e-02 -3.531657e-02 3.836742e-02 2.387504e-02 2.970334e-02 -8.976578e-02 9.752026e-02 < Total dipole moment: 30 -1.161912e-02 -2.351232e-02 -7.906783e-02 8.330399e-02 -2.953285e-02 -5.976238e-02 -2.009704e-01 2.117377e-01 < Total dipole moment: 31 -8.267676e-02 -7.628849e-02 5.096967e-02 1.235042e-01 -2.101434e-01 -1.939060e-01 1.295520e-01 3.139164e-01 < Total dipole moment: 32 4.810368e-02 3.851550e-02 -1.269272e-03 6.163618e-02 1.222674e-01 9.789666e-02 -3.226167e-03 1.566636e-01 < Total dipole moment: 33 -2.811978e-02 -3.857328e-02 2.920900e-02 5.596235e-02 -7.147336e-02 -9.804351e-02 7.424188e-02 1.422421e-01 < Total dipole moment: 34 -9.813004e-02 -3.802241e-02 -4.357036e-03 1.053290e-01 -2.494217e-01 -9.664334e-02 -1.107448e-02 2.677196e-01 < Total dipole moment: 35 -1.023952e-04 1.925997e-02 -1.336800e-02 2.344484e-02 -2.602626e-04 4.895398e-02 -3.397806e-02 5.959084e-02 < Total dipole moment: 36 -6.598047e-02 -5.885340e-02 -4.473871e-02 9.908934e-02 -1.677057e-01 -1.495905e-01 -1.137145e-01 2.518600e-01 < Total dipole moment: 37 7.359329e-03 -5.913991e-02 -1.893517e-02 6.253183e-02 1.870555e-02 -1.503187e-01 -4.812841e-02 1.589401e-01 < Total dipole moment: 38 5.730343e-03 -6.623702e-02 1.251263e-02 6.765165e-02 1.456508e-02 -1.683577e-01 3.180393e-02 1.719534e-01 < Total dipole moment: 39 -2.157499e-02 -8.439206e-02 -1.430637e-01 1.674954e-01 -5.483816e-02 -2.145033e-01 -3.636317e-01 4.257310e-01 < Total dipole moment: 40 4.496866e-02 -1.280590e-02 3.761089e-02 6.000625e-02 1.142989e-01 -3.254935e-02 9.559738e-02 1.525207e-01 < Total dipole moment: 41 3.498338e-02 -3.007534e-02 4.315134e-02 6.316962e-02 8.891891e-02 -7.644391e-02 1.096798e-01 1.605612e-01 < Total dipole moment: 42 1.948897e-02 3.242120e-03 -1.527158e-02 2.497103e-02 4.953603e-02 8.240650e-03 -3.881648e-02 6.347004e-02 < Total dipole moment: 43 -6.190267e-02 -9.193930e-02 1.425431e-02 1.117495e-01 -1.573409e-01 -2.336864e-01 3.623086e-02 2.840391e-01 < Total dipole moment: 44 -1.233893e-01 -7.706504e-02 -5.350470e-02 1.550055e-01 -3.136244e-01 -1.958798e-01 -1.359954e-01 3.939847e-01 < Total dipole moment: 45 -4.739734e-02 -7.604696e-02 -2.886469e-02 9.414254e-02 -1.204720e-01 -1.932921e-01 -7.336673e-02 2.392865e-01 < Total dipole moment: 46 -8.042764e-02 -1.050861e-01 -1.515290e-01 2.011784e-01 -2.044267e-01 -2.671023e-01 -3.851484e-01 5.113446e-01 < Total dipole moment: 47 6.107025e-02 3.792673e-02 2.309398e-03 7.192598e-02 1.552251e-01 9.640015e-02 5.869905e-03 1.828176e-01 < Total dipole moment: 48 -7.237280e-02 -9.928235e-02 4.672598e-02 1.314463e-01 -1.839534e-01 -2.523506e-01 1.187656e-01 3.341032e-01 < Total dipole moment: 49 -4.968737e-02 -2.341711e-02 -2.310380e-02 5.959011e-02 -1.262927e-01 -5.952036e-02 -5.872402e-02 1.514630e-01 < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic dipole moment: 0 8.003809e-03 -2.183311e-02 5.824346e-04 2.326123e-02 2.034366e-02 -5.549425e-02 1.480401e-03 5.912417e-02 < Electronic dipole moment: 1 1.000507e-02 -2.220514e-02 -7.800168e-03 2.557366e-02 2.543036e-02 -5.643985e-02 -1.982605e-02 6.500178e-02 < Electronic dipole moment: 2 -4.624363e-03 -7.340068e-02 6.689865e-02 9.942069e-02 -1.175396e-02 -1.865660e-01 1.700394e-01 2.527022e-01 < Electronic dipole moment: 3 -2.498279e-02 -4.922017e-02 3.955632e-02 6.790779e-02 -6.349994e-02 -1.251052e-01 1.005422e-01 1.726044e-01 < Electronic dipole moment: 4 1.215966e-01 5.156115e-02 3.668016e-03 1.321278e-01 3.090678e-01 1.310554e-01 9.323168e-03 3.358353e-01 < Electronic dipole moment: 5 1.156941e-02 -1.724883e-02 -1.543275e-02 2.587553e-02 2.940651e-02 -4.384217e-02 -3.922614e-02 6.576906e-02 < Electronic dipole moment: 6 8.819757e-02 -5.767154e-03 1.357389e-02 8.942216e-02 2.241759e-01 -1.465865e-02 3.450138e-02 2.272885e-01 < Electronic dipole moment: 7 1.838006e-02 -2.001012e-02 9.134150e-04 2.718576e-02 4.671745e-02 -5.086065e-02 2.321670e-03 6.909932e-02 < Electronic dipole moment: 8 7.464424e-04 -3.185396e-02 2.409892e-02 3.994984e-02 1.897268e-03 -8.096470e-02 6.125335e-02 1.015424e-01 < Electronic dipole moment: 9 -1.326311e-02 -5.822120e-02 4.619249e-02 7.549413e-02 -3.371146e-02 -1.479836e-01 1.174096e-01 1.918870e-01 < Electronic dipole moment: 10 3.580947e-02 1.687190e-02 -8.704952e-03 4.053092e-02 9.101861e-02 4.288410e-02 -2.212579e-02 1.030193e-01 < Electronic dipole moment: 11 -1.128726e-02 -4.290453e-02 1.413670e-02 4.656229e-02 -2.868936e-02 -1.090525e-01 3.593191e-02 1.183496e-01 < Electronic dipole moment: 12 2.916513e-02 -1.780935e-02 -1.183741e-02 3.616493e-02 7.413039e-02 -4.526687e-02 -3.008769e-02 9.192210e-02 < Electronic dipole moment: 13 1.538807e-02 -2.294693e-02 1.153021e-02 2.993827e-02 3.911259e-02 -5.832530e-02 2.930687e-02 7.609552e-02 < Electronic dipole moment: 14 1.022573e-01 5.505210e-02 -2.195170e-02 1.181913e-01 2.599122e-01 1.399285e-01 -5.579566e-02 3.004123e-01 < Electronic dipole moment: 15 3.681744e-02 -2.182145e-03 -8.630955e-05 3.688215e-02 9.358061e-02 -5.546460e-03 -2.193770e-04 9.374509e-02 < Electronic dipole moment: 16 -3.919391e-02 -4.816482e-02 6.760100e-03 6.246368e-02 -9.962100e-02 -1.224228e-01 1.718246e-02 1.587669e-01 < Electronic dipole moment: 17 1.822172e-03 -4.300294e-02 1.397689e-02 4.525403e-02 4.631500e-03 -1.093026e-01 3.552571e-02 1.150243e-01 < Electronic dipole moment: 18 -2.116231e-02 -6.910868e-02 -1.159847e-01 1.366613e-01 -5.378924e-02 -1.756568e-01 -2.948038e-01 3.473584e-01 < Electronic dipole moment: 19 1.026004e-01 6.614611e-02 1.706234e-02 1.232610e-01 2.607842e-01 1.681267e-01 4.336816e-02 3.132982e-01 < Electronic dipole moment: 20 -2.267864e-03 -5.370520e-02 4.405795e-02 6.950176e-02 -5.764337e-03 -1.365050e-01 1.119842e-01 1.766559e-01 < Electronic dipole moment: 21 3.706100e-02 2.902138e-02 -3.819580e-03 4.722655e-02 9.419968e-02 7.376501e-02 -9.708407e-03 1.200380e-01 < Electronic dipole moment: 22 -7.723541e-02 -7.928926e-02 4.893879e-02 1.210252e-01 -1.963129e-01 -2.015332e-01 1.243900e-01 3.076155e-01 < Electronic dipole moment: 23 1.499146e-03 -4.033234e-02 3.433095e-02 5.298641e-02 3.810449e-03 -1.025146e-01 8.726060e-02 1.346780e-01 < Electronic dipole moment: 24 -1.081718e-01 -5.772387e-02 -3.241784e-02 1.268231e-01 -2.749453e-01 -1.467195e-01 -8.239796e-02 3.223522e-01 < Electronic dipole moment: 25 -3.239234e-02 -3.534174e-02 -9.101440e-03 4.879691e-02 -8.233314e-02 -8.982976e-02 -2.313356e-02 1.240294e-01 < Electronic dipole moment: 26 -4.469804e-02 -3.044884e-02 -3.169672e-02 6.268755e-02 -1.136111e-01 -7.739324e-02 -8.056505e-02 1.593359e-01 < Electronic dipole moment: 27 2.043126e-02 -1.470858e-02 -8.300208e-03 2.650797e-02 5.193110e-02 -3.738549e-02 -2.109703e-02 6.737654e-02 < Electronic dipole moment: 28 -6.799176e-02 -7.141107e-02 -1.061599e-01 1.448873e-01 -1.728178e-01 -1.815089e-01 -2.698315e-01 3.682669e-01 < Electronic dipole moment: 29 3.705104e-02 2.296501e-02 -2.117867e-02 4.846346e-02 9.417437e-02 5.837125e-02 -5.383082e-02 1.231819e-01 < Electronic dipole moment: 30 1.603876e-02 -1.223350e-02 -6.492993e-02 6.799115e-02 4.076648e-02 -3.109446e-02 -1.650355e-01 1.728163e-01 < Electronic dipole moment: 31 -5.501888e-02 -6.500967e-02 6.510757e-02 1.072023e-01 -1.398441e-01 -1.652381e-01 1.654870e-01 2.724811e-01 < Electronic dipole moment: 32 7.576156e-02 4.979433e-02 1.286863e-02 9.156905e-02 1.925667e-01 1.265646e-01 3.270880e-02 2.327454e-01 < Electronic dipole moment: 33 -4.618976e-04 -2.729446e-02 4.334690e-02 5.122650e-02 -1.174027e-03 -6.937560e-02 1.101769e-01 1.302048e-01 < Electronic dipole moment: 34 -7.047216e-02 -2.674358e-02 9.780865e-03 7.600796e-02 -1.791224e-01 -6.797543e-02 2.486048e-02 1.931930e-01 < Electronic dipole moment: 35 2.755548e-02 3.053880e-02 7.699046e-04 4.114019e-02 7.003907e-02 7.762189e-02 1.956903e-03 1.045680e-01 < Electronic dipole moment: 36 -3.832259e-02 -4.757458e-02 -3.060081e-02 6.832548e-02 -9.740633e-02 -1.209225e-01 -7.777952e-02 1.736661e-01 < Electronic dipole moment: 37 3.501721e-02 -4.786109e-02 -4.797270e-03 5.949708e-02 8.900488e-02 -1.216508e-01 -1.219345e-02 1.512265e-01 < Electronic dipole moment: 38 3.338822e-02 -5.495820e-02 2.665053e-02 6.960911e-02 8.486441e-02 -1.396898e-01 6.773890e-02 1.769287e-01 < Electronic dipole moment: 39 6.082889e-03 -7.311324e-02 -1.289258e-01 1.483388e-01 1.546117e-02 -1.858354e-01 -3.276968e-01 3.770398e-01 < Electronic dipole moment: 40 7.262654e-02 -1.527074e-03 5.174880e-02 8.919015e-02 1.845983e-01 -3.881435e-03 1.315323e-01 2.266988e-01 < Electronic dipole moment: 41 6.264126e-02 -1.879652e-02 5.728924e-02 8.694420e-02 1.592182e-01 -4.777599e-02 1.456147e-01 2.209902e-01 < Electronic dipole moment: 42 4.714685e-02 1.452094e-02 -1.133675e-03 4.934540e-02 1.198354e-01 3.690856e-02 -2.881514e-03 1.254235e-01 < Electronic dipole moment: 43 -3.424479e-02 -8.066048e-02 2.839221e-02 9.211371e-02 -8.704160e-02 -2.050185e-01 7.216583e-02 2.341298e-01 < Electronic dipole moment: 44 -9.573145e-02 -6.578622e-02 -3.936680e-02 1.226462e-01 -2.433251e-01 -1.672119e-01 -1.000604e-01 3.117355e-01 < Electronic dipole moment: 45 -1.973946e-02 -6.476813e-02 -1.472678e-02 6.929239e-02 -5.017271e-02 -1.646242e-01 -3.743176e-02 1.761237e-01 < Electronic dipole moment: 46 -5.276977e-02 -9.380730e-02 -1.373911e-01 1.745302e-01 -1.341274e-01 -2.384344e-01 -3.492135e-01 4.436115e-01 < Electronic dipole moment: 47 8.872813e-02 4.920555e-02 1.644730e-02 1.027832e-01 2.255245e-01 1.250681e-01 4.180487e-02 2.612488e-01 < Electronic dipole moment: 48 -4.471492e-02 -8.800352e-02 6.086389e-02 1.159675e-01 -1.136540e-01 -2.236827e-01 1.547006e-01 2.947600e-01 < Electronic dipole moment: 49 -2.202950e-02 -1.213828e-02 -8.965900e-03 2.670251e-02 -5.599340e-02 -3.085245e-02 -2.278905e-02 6.787102e-02 < < | from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Transition dipole moment: 0 -> 1 -6.407394e-01 -2.926889e-01 -6.167849e-02 7.071195e-01 -1.628597e+00 -7.439412e-01 -1.567711e-01 1.797319e+00 < Transition dipole moment: 0 -> 2 7.678245e-02 1.175819e-01 1.420497e+00 1.427422e+00 1.951616e-01 2.988635e-01 3.610545e+00 3.628146e+00 < Transition dipole moment: 0 -> 3 3.095690e-01 1.278104e+00 -1.737228e-01 1.326485e+00 7.868461e-01 3.248617e+00 -4.415595e-01 3.371590e+00 < Transition dipole moment: 0 -> 4 9.477469e-02 2.213382e-01 1.494428e-01 2.833831e-01 2.408933e-01 5.625856e-01 3.798459e-01 7.202881e-01 < Transition dipole moment: 0 -> 5 9.664048e-04 6.561447e-02 -8.815326e-02 1.098963e-01 2.456357e-03 1.667754e-01 -2.240633e-01 2.793285e-01 < Transition dipole moment: 0 -> 6 4.884495e-02 1.474284e-02 -9.618448e-01 9.631971e-01 1.241515e-01 3.747256e-02 -2.444766e+00 2.448203e+00 < Transition dipole moment: 0 -> 7 2.397614e-01 -3.766689e-01 -6.134783e-01 7.587626e-01 6.094129e-01 -9.573970e-01 -1.559307e+00 1.928582e+00 < Transition dipole moment: 0 -> 8 9.433273e-01 -1.049849e+00 1.488070e-01 1.419223e+00 2.397699e+00 -2.668451e+00 3.782298e-01 3.607305e+00 < Transition dipole moment: 0 -> 9 1.433801e+00 3.229476e-01 -4.667637e-02 1.470463e+00 3.644360e+00 8.208512e-01 -1.186395e-01 3.737544e+00 < Transition dipole moment: 0 -> 10 2.335316e-04 -6.851517e-02 3.417653e-03 6.860075e-02 5.935782e-04 -1.741482e-01 8.686809e-03 1.743658e-01 < Transition dipole moment: 0 -> 11 -5.449401e-02 4.933806e-01 -4.936700e-02 4.988298e-01 -1.385100e-01 1.254049e+00 -1.254784e-01 1.267899e+00 < Transition dipole moment: 0 -> 12 1.544301e-02 -1.255808e-01 -1.746452e-02 1.277264e-01 3.925223e-02 -3.191947e-01 -4.439040e-02 3.246483e-01 < Transition dipole moment: 0 -> 13 -2.103872e-02 4.814985e-02 2.431108e-01 2.487245e-01 -5.347511e-02 1.223847e-01 6.179261e-01 6.321948e-01 < Transition dipole moment: 0 -> 14 4.071791e-03 3.036448e-02 -9.803435e-03 3.216658e-02 1.034946e-02 7.717884e-02 -2.491785e-02 8.175930e-02 < Transition dipole moment: 0 -> 15 -3.348510e-03 9.159520e-03 1.713572e-02 1.971655e-02 -8.511065e-03 2.328118e-02 4.355466e-02 5.011447e-02 < Transition dipole moment: 0 -> 16 -2.232833e-02 -1.478461e-02 -3.093591e-01 3.105161e-01 -5.675298e-02 -3.757875e-02 -7.863127e-01 7.892532e-01 < Transition dipole moment: 0 -> 17 -6.804685e-02 -3.477003e-01 3.087304e-02 3.556388e-01 -1.729579e-01 -8.837661e-01 7.847147e-02 9.039440e-01 < Transition dipole moment: 0 -> 18 -9.461267e-03 -4.979544e-02 -1.463252e-02 5.275616e-02 -2.404815e-02 -1.265674e-01 -3.719217e-02 1.340928e-01 < Transition dipole moment: 0 -> 19 2.309361e-03 5.722740e-03 -7.761688e-03 9.915982e-03 5.869811e-03 1.454576e-02 -1.972825e-02 2.520392e-02 < Transition dipole moment: 0 -> 20 1.048926e-01 -8.627913e-02 -2.219761e-02 1.376201e-01 2.666105e-01 -2.192997e-01 -5.642071e-02 3.497954e-01 < Transition dipole moment: 0 -> 21 4.069758e-03 4.597139e-03 3.245620e-04 6.148330e-03 1.034429e-02 1.168476e-02 8.249546e-04 1.562750e-02 < Transition dipole moment: 0 -> 22 -6.757787e-03 -1.087198e-03 -5.919674e-03 9.049432e-03 -1.717658e-02 -2.763382e-03 -1.504631e-02 2.300137e-02 < Transition dipole moment: 0 -> 23 -1.144670e-02 8.411930e-04 -1.294816e-03 1.155037e-02 -2.909461e-02 2.138100e-03 -3.291094e-03 2.935811e-02 < Transition dipole moment: 0 -> 24 -2.571478e-03 -3.464919e-04 1.183117e-02 1.211235e-02 -6.536045e-03 -8.806947e-04 3.007184e-02 3.078654e-02 < Transition dipole moment: 0 -> 25 -1.903349e-03 1.860544e-02 -2.412518e-02 3.052555e-02 -4.837833e-03 4.729031e-02 -6.132010e-02 7.758823e-02 < Transition dipole moment: 0 -> 26 -2.007910e-03 -3.763327e-04 1.218698e-02 1.235701e-02 -5.103598e-03 -9.565425e-04 3.097621e-02 3.140840e-02 < Transition dipole moment: 0 -> 27 2.833863e-03 1.880748e-02 -6.939512e-03 2.024621e-02 7.202963e-03 4.780386e-02 -1.763848e-02 5.146074e-02 < Transition dipole moment: 0 -> 28 2.006292e-01 -3.608250e-01 -9.240017e-02 4.230656e-01 5.099486e-01 -9.171257e-01 -2.348579e-01 1.075326e+00 < Transition dipole moment: 0 -> 29 2.019116e-02 -3.101393e-02 2.144750e-01 2.176443e-01 5.132082e-02 -7.882956e-02 5.451411e-01 5.531968e-01 < Transition dipole moment: 0 -> 30 -1.127328e-02 8.509827e-03 -7.080947e-01 7.082356e-01 -2.865382e-02 2.162983e-02 -1.799798e+00 1.800156e+00 < Transition dipole moment: 0 -> 31 -1.589139e-02 4.632982e-03 4.721805e-02 5.003544e-02 -4.039190e-02 1.177587e-02 1.200163e-01 1.271774e-01 < Transition dipole moment: 0 -> 32 -1.149870e-01 -3.520250e-01 -2.369467e-02 3.710863e-01 -2.922678e-01 -8.947586e-01 -6.022586e-02 9.432076e-01 < Transition dipole moment: 0 -> 33 -2.614863e-02 -6.934440e-02 4.294003e-02 8.565188e-02 -6.646321e-02 -1.762559e-01 1.091427e-01 2.177054e-01 < Transition dipole moment: 0 -> 34 7.598812e-04 -5.916519e-02 5.238242e-01 5.271555e-01 1.931426e-03 -1.503830e-01 1.331429e+00 1.339896e+00 < Transition dipole moment: 0 -> 35 3.882114e-02 7.293350e-01 2.204828e-02 7.307002e-01 9.867352e-02 1.853785e+00 5.604115e-02 1.857255e+00 < Transition dipole moment: 0 -> 36 6.161437e-03 -9.249359e-04 -1.946043e-03 6.527319e-03 1.566081e-02 -2.350953e-03 -4.946348e-03 1.659079e-02 < Transition dipole moment: 0 -> 37 8.278937e-03 1.554952e-03 -5.856182e-04 8.444029e-03 2.104296e-02 3.952295e-03 -1.488493e-03 2.146259e-02 < Transition dipole moment: 0 -> 38 -1.193448e-02 6.247596e-03 3.441483e-03 1.390353e-02 -3.033443e-02 1.587981e-02 8.747380e-03 3.533925e-02 < Transition dipole moment: 0 -> 39 -2.025361e-02 5.539421e-03 9.941805e-02 1.016112e-01 -5.147955e-02 1.407981e-02 2.526955e-01 2.582700e-01 < Transition dipole moment: 0 -> 40 -8.136619e-02 8.234408e-02 -5.054430e-03 1.158730e-01 -2.068123e-01 2.092978e-01 -1.284708e-02 2.945199e-01 < Transition dipole moment: 0 -> 41 -1.706292e-02 -2.696900e-02 -4.775249e-03 3.226876e-02 -4.336962e-02 -6.854837e-02 -1.213748e-02 8.201903e-02 < Transition dipole moment: 0 -> 42 8.339661e-01 -1.081240e-02 -7.327408e-04 8.340365e-01 2.119731e+00 -2.748238e-02 -1.862442e-03 2.119910e+00 < Transition dipole moment: 0 -> 43 7.419642e-01 -4.781177e-03 2.921555e-03 7.419854e-01 1.885885e+00 -1.215254e-02 7.425853e-03 1.885939e+00 < Transition dipole moment: 0 -> 44 -2.534637e-02 1.089563e-03 4.687493e-02 5.329996e-02 -6.442406e-02 2.769394e-03 1.191442e-01 1.354750e-01 < Transition dipole moment: 0 -> 45 -9.267851e-02 5.448268e-02 -4.154045e-03 1.075868e-01 -2.355653e-01 1.384812e-01 -1.055853e-02 2.734585e-01 < Transition dipole moment: 0 -> 46 9.900513e-03 -8.284270e-04 -2.570155e-03 1.026217e-02 2.516460e-02 -2.105652e-03 -6.532685e-03 2.608384e-02 < Transition dipole moment: 0 -> 47 4.873400e-02 5.880298e-04 -9.460858e-04 4.874673e-02 1.238695e-01 1.494623e-03 -2.404711e-03 1.239019e-01 < Transition dipole moment: 0 -> 48 7.957341e-01 -1.831051e-03 2.798948e-03 7.957411e-01 2.022555e+00 -4.654068e-03 7.114218e-03 2.022573e+00 < Transition dipole moment: 0 -> 49 -5.628017e-03 6.742993e-03 2.281331e-03 9.074525e-03 -1.430500e-02 1.713898e-02 5.798567e-03 2.306515e-02 < < < ********** DONE: AM1-CIS ********** < < < Energies: < | kind | [a.u.] | [eV] | < Core kinetic: 5.320576e-05 1.447814e-03 < Core repulsion: 2.193170e+01 5.967968e+02 < Electronic < (inc. core rep.): -1.216948e+01 -3.311509e+02 < Total: -1.216942e+01 -3.311495e+02 < Error: 2.292038e-07 6.237002e-06 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 6.951391e-05 3.778086e-02 -6.531342e-07 3.678517e-05 1.999277e-02 -3.456238e-07 < Atom coordinates: 1 C 2.822800e+00 -2.833940e-02 3.779285e-03 1.493761e+00 -1.499656e-02 1.999911e-03 < Atom coordinates: 2 H -6.615859e-01 1.967692e+00 1.881010e-03 -3.500962e-01 1.041258e+00 9.953874e-04 < Atom coordinates: 3 H -6.957354e-01 -9.836771e-01 -1.738652e+00 -3.681673e-01 -5.205395e-01 -9.200548e-01 < Atom coordinates: 4 H -6.993472e-01 -9.842684e-01 1.703900e+00 -3.700786e-01 -5.208524e-01 9.016649e-01 < Atom coordinates: 5 H 3.499752e+00 9.827628e-01 -1.702250e+00 1.851989e+00 5.200557e-01 -9.007919e-01 < Atom coordinates: 6 H 3.458373e+00 9.903258e-01 1.719826e+00 1.830092e+00 5.240578e-01 9.100927e-01 < Atom coordinates: 7 H 3.515049e+00 -1.965758e+00 -2.095472e-06 1.860084e+00 -1.040234e+00 -1.108876e-06 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.409688e+00 4.008515e-03 9.965584e-04 7.459748e-01 2.121215e-03 5.273560e-04 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04 < < | i-th | atom type | px[a.u.] | py[a.u.] | pz[a.u.] | | px[u] | py[u] | pz[u] | [u] = [(g/Mol)*(angst/fs)] < Atom momenta: 0 C 5.888177e-03 -1.156516e-03 -5.533470e-05 4.906246e-01 -9.636520e-02 -4.610691e-03 < Atom momenta: 1 C -6.198671e-03 5.498196e-04 -1.415916e-05 -5.164961e-01 4.581299e-02 -1.179793e-03 < Atom momenta: 2 H -1.291231e-03 2.119372e-03 -6.192131e-05 -1.075901e-01 1.765939e-01 -5.159512e-03 < Atom momenta: 3 H -9.037011e-04 -5.302386e-04 -7.351233e-04 -7.529971e-02 -4.418144e-02 -6.125318e-02 < Atom momenta: 4 H -1.054960e-03 -7.029756e-04 8.704090e-04 -8.790314e-02 -5.857452e-02 7.252568e-02 < Atom momenta: 5 H 1.196880e-03 7.472308e-04 -1.233160e-03 9.972848e-02 6.226203e-02 -1.027515e-01 < Atom momenta: 6 H 1.237361e-03 7.757676e-04 1.244178e-03 1.031015e-01 6.463982e-02 1.036695e-01 < Atom momenta: 7 H 1.126144e-03 -1.802459e-03 -1.488843e-05 9.383449e-02 -1.501876e-01 -1.240559e-03 < < Time in [fs]: 0.150000 < ========== DONE: MD step 3 < < ========== START: MD step 4 < ********** START: AM1-SCF ********** < | RMS density | DIIS error | DIIS on/off | damping on/off | < < < < AM1-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.235156e+00 -3.361057e+01 < Energy of MO: 1 occ -8.655277e-01 -2.355240e+01 < Energy of MO: 2 occ -5.570525e-01 -1.515829e+01 < Energy of MO: 3 occ -5.516479e-01 -1.501122e+01 < Energy of MO: 4 occ -4.786303e-01 -1.302430e+01 < Energy of MO: 5 occ -4.379350e-01 -1.191691e+01 < Energy of MO: 6 occ -4.317207e-01 -1.174781e+01 < Energy of MO: 7 unocc 1.524201e-01 4.147594e+00 < Energy of MO: 8 unocc 1.566002e-01 4.261341e+00 < Energy of MO: 9 unocc 1.686565e-01 4.589414e+00 < Energy of MO: 10 unocc 1.840647e-01 5.008695e+00 < Energy of MO: 11 unocc 1.860765e-01 5.063439e+00 < Energy of MO: 12 unocc 1.889766e-01 5.142356e+00 < Energy of MO: 13 unocc 1.950140e-01 5.306642e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.246039e+01 -3.390671e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.193084e+01 5.967733e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -1.958568e-02 -3.304924e-02 -1.353371e-02 4.073098e-02 -4.978185e-02 -8.400281e-02 -3.439925e-02 1.035278e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 8.049624e-03 -2.181451e-02 5.991446e-04 2.326002e-02 2.046011e-02 -5.544697e-02 1.522874e-03 5.912108e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -2.763531e-02 -1.123473e-02 -1.413285e-02 3.301010e-02 -7.024196e-02 -2.855584e-02 -3.592213e-02 8.390332e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.164434e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.148278e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 7.498486e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 6.944833e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 7.030753e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 7.042941e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 7.029924e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 7.580181e-02 < < ********** DONE: AM1-SCF ********** < < < ********** START: AM1-CIS ********** < ----------- START: Calculation of the CIS matrix ----------- < ----------- DONE: Calculation of the CIS matrix ----------- < < ====== START: Direct-CIS ===== < < ====== DONE: Direct-CIS ===== < < < | i-th | e[a.u.] | e[eV] | dominant eigenvector coefficients (occ. -> vir.) | < Excitation energies: 1 2.908702e-01 7.915043e+00 7.073907e-01 (6 -> 7) < Excitation energies: 2 3.075722e-01 8.369531e+00 6.083023e-01 (6 -> 11) < Excitation energies: 3 3.114245e-01 8.474359e+00 5.193729e-01 (5 -> 11) < Excitation energies: 4 3.126056e-01 8.506500e+00 6.439963e-01 (6 -> 12) < Excitation energies: 5 3.178457e-01 8.649092e+00 5.953217e-01 (5 -> 13) < Excitation energies: 6 3.182875e-01 8.661112e+00 7.451706e-01 (6 -> 8) < Excitation energies: 7 3.239730e-01 8.815826e+00 6.192891e-01 (6 -> 9) < Excitation energies: 8 3.257989e-01 8.865511e+00 7.510746e-01 (5 -> 9) < Excitation energies: 9 3.279934e-01 8.925227e+00 5.217862e-01 (4 -> 11) < Excitation energies: 10 3.316100e-01 9.023640e+00 5.454561e-01 (5 -> 13) < Excitation energies: 11 3.426212e-01 9.323272e+00 -4.962971e-01 (5 -> 8) < Excitation energies: 12 3.446593e-01 9.378732e+00 5.703317e-01 (5 -> 10) < Excitation energies: 13 3.471327e-01 9.446036e+00 -4.813267e-01 (4 -> 7) < Excitation energies: 14 3.617187e-01 9.842946e+00 6.484912e-01 (5 -> 12) < Excitation energies: 15 3.642442e-01 9.911667e+00 8.031659e-01 (6 -> 13) < Excitation energies: 16 3.679595e-01 1.001277e+01 8.149150e-01 (4 -> 7) < Excitation energies: 17 3.757523e-01 1.022482e+01 7.795173e-01 (4 -> 8) < Excitation energies: 18 3.784478e-01 1.029817e+01 8.942784e-01 (4 -> 10) < Excitation energies: 19 3.823045e-01 1.040312e+01 -7.325780e-01 (4 -> 12) < Excitation energies: 20 3.928029e-01 1.068880e+01 -7.035224e-01 (4 -> 9) < Excitation energies: 21 4.089323e-01 1.112770e+01 8.025914e-01 (4 -> 13) < Excitation energies: 22 4.275023e-01 1.163302e+01 7.173448e-01 (3 -> 9) < Excitation energies: 23 4.326191e-01 1.177226e+01 7.208710e-01 (2 -> 9) < Excitation energies: 24 4.606885e-01 1.253607e+01 9.191776e-01 (3 -> 7) < Excitation energies: 25 4.644058e-01 1.263723e+01 7.511534e-01 (3 -> 8) < Excitation energies: 26 4.662114e-01 1.268636e+01 7.813020e-01 (2 -> 7) < Excitation energies: 27 4.714134e-01 1.282791e+01 8.800006e-01 (2 -> 8) < Excitation energies: 28 4.831151e-01 1.314634e+01 8.564512e-01 (3 -> 10) < Excitation energies: 29 4.869844e-01 1.325163e+01 6.569486e-01 (3 -> 12) < Excitation energies: 30 4.897489e-01 1.332685e+01 7.113149e-01 (2 -> 10) < Excitation energies: 31 4.945751e-01 1.345818e+01 5.875754e-01 (3 -> 11) < Excitation energies: 32 4.948491e-01 1.346564e+01 6.749902e-01 (2 -> 12) < Excitation energies: 33 5.001914e-01 1.361101e+01 5.509139e-01 (2 -> 11) < Excitation energies: 34 5.061256e-01 1.377249e+01 9.109881e-01 (3 -> 13) < Excitation energies: 35 5.093227e-01 1.385949e+01 7.967578e-01 (2 -> 13) < Excitation energies: 36 7.534210e-01 2.050179e+01 9.839525e-01 (1 -> 7) < Excitation energies: 37 7.561722e-01 2.057666e+01 9.757601e-01 (1 -> 8) < Excitation energies: 38 7.648167e-01 2.081189e+01 8.694472e-01 (1 -> 9) < Excitation energies: 39 7.831753e-01 2.131146e+01 9.175991e-01 (1 -> 10) < Excitation energies: 40 7.867171e-01 2.140783e+01 -6.450461e-01 (1 -> 12) < Excitation energies: 41 7.886289e-01 2.145986e+01 5.916002e-01 (1 -> 12) < Excitation energies: 42 8.040884e-01 2.188053e+01 8.840635e-01 (1 -> 13) < Excitation energies: 43 1.073156e+00 2.920230e+01 7.694967e-01 (0 -> 9) < Excitation energies: 44 1.118141e+00 3.042641e+01 9.864994e-01 (0 -> 7) < Excitation energies: 45 1.122558e+00 3.054660e+01 9.489415e-01 (0 -> 8) < Excitation energies: 46 1.142561e+00 3.109091e+01 9.225644e-01 (0 -> 10) < Excitation energies: 47 1.147343e+00 3.122105e+01 -7.925679e-01 (0 -> 12) < Excitation energies: 48 1.151749e+00 3.134093e+01 6.447176e-01 (0 -> 11) < Excitation energies: 49 1.165839e+00 3.172435e+01 9.137710e-01 (0 -> 13) < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total dipole moment: 0 -1.958568e-02 -3.304924e-02 -1.353371e-02 4.073098e-02 -4.978185e-02 -8.400281e-02 -3.439925e-02 1.035278e-01 < Total dipole moment: 1 -1.755846e-02 -3.341626e-02 -2.191981e-02 4.365116e-02 -4.462917e-02 -8.493567e-02 -5.571462e-02 1.109502e-01 < Total dipole moment: 2 -3.225320e-02 -8.459850e-02 5.287938e-02 1.048494e-01 -8.197948e-02 -2.150280e-01 1.344060e-01 2.665007e-01 < Total dipole moment: 3 -5.256610e-02 -6.045033e-02 2.546607e-02 8.405925e-02 -1.336097e-01 -1.536495e-01 6.472831e-02 2.136574e-01 < Total dipole moment: 4 9.385194e-02 4.028684e-02 -1.039556e-02 1.026610e-01 2.385479e-01 1.023990e-01 -2.642288e-02 2.609383e-01 < Total dipole moment: 5 -1.618982e-02 -2.853810e-02 -2.952767e-02 4.414088e-02 -4.115044e-02 -7.253663e-02 -7.505188e-02 1.121949e-01 < Total dipole moment: 6 6.045444e-02 -1.701912e-02 -6.159823e-04 6.280740e-02 1.536599e-01 -4.325829e-02 -1.565671e-03 1.596405e-01 < Total dipole moment: 7 -9.047348e-03 -3.118647e-02 -1.320478e-02 3.505448e-02 -2.299607e-02 -7.926811e-02 -3.356322e-02 8.909962e-02 < Total dipole moment: 8 -2.667899e-02 -4.279994e-02 9.756199e-03 5.136912e-02 -6.781123e-02 -1.087866e-01 2.479779e-02 1.305673e-01 < Total dipole moment: 9 -4.113964e-02 -6.981887e-02 3.256876e-02 8.733767e-02 -1.045666e-01 -1.774619e-01 8.278156e-02 2.219903e-01 < Total dipole moment: 10 8.231956e-03 5.611084e-03 -2.290916e-02 2.498157e-02 2.092355e-02 1.426196e-02 -5.822929e-02 6.349684e-02 < Total dipole moment: 11 -3.885569e-02 -5.412821e-02 3.266345e-05 6.663054e-02 -9.876134e-02 -1.375802e-01 8.302223e-05 1.693580e-01 < Total dipole moment: 12 1.577437e-03 -2.897976e-02 -2.596215e-02 3.894031e-02 4.009447e-03 -7.365923e-02 -6.598921e-02 9.897643e-02 < Total dipole moment: 13 -1.220093e-02 -3.420801e-02 -2.536375e-03 3.640719e-02 -3.101167e-02 -8.694811e-02 -6.446823e-03 9.253788e-02 < Total dipole moment: 14 7.461905e-02 4.385510e-02 -3.619976e-02 9.381735e-02 1.896627e-01 1.114686e-01 -9.201064e-02 2.384600e-01 < Total dipole moment: 15 9.173124e-03 -1.343230e-02 -1.423589e-02 2.161559e-02 2.331576e-02 -3.414152e-02 -3.618404e-02 5.494135e-02 < Total dipole moment: 16 -6.675433e-02 -5.937636e-02 -7.337600e-03 8.964114e-02 -1.696726e-01 -1.509197e-01 -1.865032e-02 2.278451e-01 < Total dipole moment: 17 -2.581022e-02 -5.428801e-02 -5.645791e-05 6.011122e-02 -6.560306e-02 -1.379864e-01 -1.435017e-04 1.527875e-01 < Total dipole moment: 18 -4.888643e-02 -8.039455e-02 -1.301867e-01 1.606292e-01 -1.242569e-01 -2.043426e-01 -3.309017e-01 4.082788e-01 < Total dipole moment: 19 7.514146e-02 5.506711e-02 2.790921e-03 9.320094e-02 1.909906e-01 1.399667e-01 7.093814e-03 2.368932e-01 < Total dipole moment: 20 -2.984495e-02 -6.491484e-02 2.992243e-02 7.745973e-02 -7.585832e-02 -1.649971e-01 7.605526e-02 1.968830e-01 < Total dipole moment: 21 9.506148e-03 1.778561e-02 -1.798633e-02 2.702227e-02 2.416222e-02 4.520652e-02 -4.571670e-02 6.868376e-02 < Total dipole moment: 22 -1.048597e-01 -9.057648e-02 3.503128e-02 1.429225e-01 -2.665269e-01 -2.302225e-01 8.904065e-02 3.632729e-01 < Total dipole moment: 23 -2.621962e-02 -5.165534e-02 2.041928e-02 6.142222e-02 -6.664365e-02 -1.312948e-01 5.190066e-02 1.561198e-01 < Total dipole moment: 24 -1.355987e-01 -6.890586e-02 -4.650607e-02 1.590529e-01 -3.446575e-01 -1.751413e-01 -1.182067e-01 4.042723e-01 < Total dipole moment: 25 -5.986973e-02 -4.652929e-02 -2.322495e-02 7.930169e-02 -1.521737e-01 -1.182657e-01 -5.903195e-02 2.015648e-01 < Total dipole moment: 26 -7.218883e-02 -4.164671e-02 -4.580979e-02 9.510106e-02 -1.834857e-01 -1.058554e-01 -1.164369e-01 2.417228e-01 < Total dipole moment: 27 -7.110724e-03 -2.591619e-02 -2.243719e-02 3.500913e-02 -1.807366e-02 -6.587241e-02 -5.702965e-02 8.898434e-02 < Total dipole moment: 28 -9.563872e-02 -8.267054e-02 -1.203367e-01 1.745339e-01 -2.430894e-01 -2.101276e-01 -3.058653e-01 4.436211e-01 < Total dipole moment: 29 9.548252e-03 1.183825e-02 -3.546505e-02 3.858864e-02 2.426924e-02 3.008984e-02 -9.014318e-02 9.808256e-02 < Total dipole moment: 30 -1.153276e-02 -2.339289e-02 -7.908800e-02 8.327751e-02 -2.931336e-02 -5.945882e-02 -2.010217e-01 2.116704e-01 < Total dipole moment: 31 -8.270010e-02 -7.635528e-02 5.112084e-02 1.236235e-01 -2.102027e-01 -1.940758e-01 1.299362e-01 3.142197e-01 < Total dipole moment: 32 4.845929e-02 3.886592e-02 -1.510690e-03 6.213811e-02 1.231713e-01 9.878732e-02 -3.839792e-03 1.579394e-01 < Total dipole moment: 33 -2.814286e-02 -3.862179e-02 2.927137e-02 5.603995e-02 -7.153202e-02 -9.816683e-02 7.440040e-02 1.424394e-01 < Total dipole moment: 34 -9.791272e-02 -3.793912e-02 -4.361269e-03 1.050966e-01 -2.488694e-01 -9.643163e-02 -1.108524e-02 2.671290e-01 < Total dipole moment: 35 3.930855e-05 1.932643e-02 -1.337968e-02 2.350592e-02 9.991238e-05 4.912290e-02 -3.400776e-02 5.974610e-02 < Total dipole moment: 36 -6.581640e-02 -5.872360e-02 -4.466793e-02 9.887105e-02 -1.672886e-01 -1.492605e-01 -1.135346e-01 2.513052e-01 < Total dipole moment: 37 7.460376e-03 -5.900488e-02 -1.892921e-02 6.241432e-02 1.896239e-02 -1.499755e-01 -4.811326e-02 1.586414e-01 < Total dipole moment: 38 5.612139e-03 -6.622264e-02 1.271950e-02 6.766624e-02 1.426464e-02 -1.683212e-01 3.232976e-02 1.719905e-01 < Total dipole moment: 39 -2.169871e-02 -8.435728e-02 -1.431123e-01 1.675354e-01 -5.515264e-02 -2.144149e-01 -3.637552e-01 4.258326e-01 < Total dipole moment: 40 4.511096e-02 -1.258695e-02 3.757737e-02 6.004572e-02 1.146606e-01 -3.199283e-02 9.551216e-02 1.526210e-01 < Total dipole moment: 41 3.501962e-02 -2.994660e-02 4.317276e-02 6.314317e-02 8.901102e-02 -7.611668e-02 1.097342e-01 1.604940e-01 < Total dipole moment: 42 1.955006e-02 3.315744e-03 -1.526782e-02 2.502609e-02 4.969130e-02 8.427782e-03 -3.880692e-02 6.360998e-02 < Total dipole moment: 43 -6.188952e-02 -9.191581e-02 1.449207e-02 1.117535e-01 -1.573075e-01 -2.336267e-01 3.683517e-02 2.840492e-01 < Total dipole moment: 44 -1.231183e-01 -7.692594e-02 -5.342617e-02 1.546934e-01 -3.129354e-01 -1.955263e-01 -1.357958e-01 3.931916e-01 < Total dipole moment: 45 -4.721564e-02 -7.592090e-02 -2.884153e-02 9.394218e-02 -1.200102e-01 -1.929717e-01 -7.330787e-02 2.387773e-01 < Total dipole moment: 46 -8.045209e-02 -1.050508e-01 -1.515510e-01 2.011863e-01 -2.044889e-01 -2.670126e-01 -3.852043e-01 5.113646e-01 < Total dipole moment: 47 6.138559e-02 3.825314e-02 2.155077e-03 7.236117e-02 1.560266e-01 9.722981e-02 5.477659e-03 1.839238e-01 < Total dipole moment: 48 -7.232067e-02 -9.925117e-02 4.682572e-02 1.314295e-01 -1.838208e-01 -2.522713e-01 1.190191e-01 3.340606e-01 < Total dipole moment: 49 -4.946753e-02 -2.329704e-02 -2.309967e-02 5.935809e-02 -1.257339e-01 -5.921518e-02 -5.871351e-02 1.508733e-01 < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic dipole moment: 0 8.049624e-03 -2.181451e-02 5.991446e-04 2.326002e-02 2.046011e-02 -5.544697e-02 1.522874e-03 5.912108e-02 < Electronic dipole moment: 1 1.007684e-02 -2.218153e-02 -7.786963e-03 2.557733e-02 2.561279e-02 -5.637984e-02 -1.979249e-02 6.501110e-02 < Electronic dipole moment: 2 -4.617895e-03 -7.336377e-02 6.701223e-02 9.946963e-02 -1.173752e-02 -1.864722e-01 1.703281e-01 2.528266e-01 < Electronic dipole moment: 3 -2.493079e-02 -4.921561e-02 3.959892e-02 6.791019e-02 -6.336776e-02 -1.250936e-01 1.006504e-01 1.726105e-01 < Electronic dipole moment: 4 1.214872e-01 5.152157e-02 3.737290e-03 1.320136e-01 3.087898e-01 1.309548e-01 9.499245e-03 3.355452e-01 < Electronic dipole moment: 5 1.144548e-02 -1.730337e-02 -1.539483e-02 2.583421e-02 2.909152e-02 -4.398079e-02 -3.912975e-02 6.566402e-02 < Electronic dipole moment: 6 8.808975e-02 -5.784388e-03 1.351687e-02 8.930828e-02 2.239018e-01 -1.470245e-02 3.435646e-02 2.269990e-01 < Electronic dipole moment: 7 1.858796e-02 -1.995174e-02 9.280649e-04 2.728453e-02 4.724589e-02 -5.071227e-02 2.358906e-03 6.935036e-02 < Electronic dipole moment: 8 9.563215e-04 -3.156521e-02 2.388905e-02 3.959752e-02 2.430727e-03 -8.023078e-02 6.071992e-02 1.006469e-01 < Electronic dipole moment: 9 -1.350433e-02 -5.858414e-02 4.670161e-02 7.612824e-02 -3.432460e-02 -1.489061e-01 1.187037e-01 1.934987e-01 < Electronic dipole moment: 10 3.586726e-02 1.684581e-02 -8.776312e-03 4.058652e-02 9.116551e-02 4.281779e-02 -2.230716e-02 1.031607e-01 < Electronic dipole moment: 11 -1.122039e-02 -4.289348e-02 1.416551e-02 4.654471e-02 -2.851938e-02 -1.090244e-01 3.600515e-02 1.183049e-01 < Electronic dipole moment: 12 2.921274e-02 -1.774504e-02 -1.182930e-02 3.616909e-02 7.425141e-02 -4.510339e-02 -3.006708e-02 9.193267e-02 < Electronic dipole moment: 13 1.543438e-02 -2.297328e-02 1.159647e-02 3.000783e-02 3.923029e-02 -5.839227e-02 2.947531e-02 7.627232e-02 < Electronic dipole moment: 14 1.022544e-01 5.508983e-02 -2.206691e-02 1.182277e-01 2.599047e-01 1.400244e-01 -5.608851e-02 3.005049e-01 < Electronic dipole moment: 15 3.680843e-02 -2.197575e-03 -1.030429e-04 3.687412e-02 9.355772e-02 -5.585679e-03 -2.619090e-04 9.372468e-02 < Electronic dipole moment: 16 -3.911902e-02 -4.814163e-02 6.795250e-03 6.240265e-02 -9.943066e-02 -1.223638e-01 1.727181e-02 1.586117e-01 < Electronic dipole moment: 17 1.825084e-03 -4.305328e-02 1.407639e-02 4.533278e-02 4.638903e-03 -1.094306e-01 3.577863e-02 1.152245e-01 < Electronic dipole moment: 18 -2.125113e-02 -6.915982e-02 -1.160539e-01 1.367596e-01 -5.401499e-02 -1.757868e-01 -2.949795e-01 3.476083e-01 < Electronic dipole moment: 19 1.027768e-01 6.630184e-02 1.692377e-02 1.234723e-01 2.612325e-01 1.685225e-01 4.301594e-02 3.138354e-01 < Electronic dipole moment: 20 -2.209646e-03 -5.368011e-02 4.405528e-02 6.947881e-02 -5.616360e-03 -1.364413e-01 1.119774e-01 1.765976e-01 < Electronic dipole moment: 21 3.714146e-02 2.902034e-02 -3.853479e-03 4.729183e-02 9.440418e-02 7.376236e-02 -9.794568e-03 1.202039e-01 < Electronic dipole moment: 22 -7.722442e-02 -7.934175e-02 4.916413e-02 1.211439e-01 -1.962849e-01 -2.016666e-01 1.249628e-01 3.079170e-01 < Electronic dipole moment: 23 1.415683e-03 -4.042061e-02 3.455213e-02 5.319473e-02 3.598309e-03 -1.027390e-01 8.782278e-02 1.352076e-01 < Electronic dipole moment: 24 -1.079634e-01 -5.767113e-02 -3.237322e-02 1.266099e-01 -2.744156e-01 -1.465854e-01 -8.228454e-02 3.218104e-01 < Electronic dipole moment: 25 -3.223443e-02 -3.529456e-02 -9.092102e-03 4.865625e-02 -8.193176e-02 -8.970984e-02 -2.310982e-02 1.236719e-01 < Electronic dipole moment: 26 -4.455352e-02 -3.041198e-02 -3.167694e-02 6.255664e-02 -1.132438e-01 -7.729956e-02 -8.051477e-02 1.590032e-01 < Electronic dipole moment: 27 2.052458e-02 -1.468146e-02 -8.304337e-03 2.656626e-02 5.216830e-02 -3.731657e-02 -2.110752e-02 6.752470e-02 < Electronic dipole moment: 28 -6.800341e-02 -7.143582e-02 -1.062038e-01 1.449372e-01 -1.728475e-01 -1.815718e-01 -2.699432e-01 3.683937e-01 < Electronic dipole moment: 29 3.718356e-02 2.307298e-02 -2.133220e-02 4.868308e-02 9.451120e-02 5.864568e-02 -5.422105e-02 1.237401e-01 < Electronic dipole moment: 30 1.610255e-02 -1.215816e-02 -6.495515e-02 6.801680e-02 4.092860e-02 -3.090298e-02 -1.650996e-01 1.728815e-01 < Electronic dipole moment: 31 -5.506479e-02 -6.512056e-02 6.525369e-02 1.073818e-01 -1.399608e-01 -1.655200e-01 1.658584e-01 2.729375e-01 < Electronic dipole moment: 32 7.609460e-02 5.010064e-02 1.262216e-02 9.197707e-02 1.934132e-01 1.273432e-01 3.208234e-02 2.337824e-01 < Electronic dipole moment: 33 -5.075500e-04 -2.738707e-02 4.340422e-02 5.132480e-02 -1.290064e-03 -6.961099e-02 1.103225e-01 1.304546e-01 < Electronic dipole moment: 34 -7.027741e-02 -2.670439e-02 9.771581e-03 7.581242e-02 -1.786274e-01 -6.787579e-02 2.483689e-02 1.926960e-01 < Electronic dipole moment: 35 2.767462e-02 3.056116e-02 7.531698e-04 4.123634e-02 7.034187e-02 7.767874e-02 1.914367e-03 1.048124e-01 < Electronic dipole moment: 36 -3.818110e-02 -4.748887e-02 -3.053508e-02 6.815703e-02 -9.704669e-02 -1.207047e-01 -7.761244e-02 1.732379e-01 < Electronic dipole moment: 37 3.509568e-02 -4.777015e-02 -4.796360e-03 5.947015e-02 8.920435e-02 -1.214196e-01 -1.219113e-02 1.511581e-01 < Electronic dipole moment: 38 3.324745e-02 -5.498791e-02 2.685235e-02 6.964274e-02 8.450660e-02 -1.397653e-01 6.825189e-02 1.770142e-01 < Electronic dipole moment: 39 5.936595e-03 -7.312256e-02 -1.289794e-01 1.483841e-01 1.508932e-02 -1.858590e-01 -3.278331e-01 3.771548e-01 < Electronic dipole moment: 40 7.274627e-02 -1.352217e-03 5.171022e-02 8.926250e-02 1.849026e-01 -3.436994e-03 1.314343e-01 2.268827e-01 < Electronic dipole moment: 41 6.265493e-02 -1.871187e-02 5.730561e-02 8.694658e-02 1.592530e-01 -4.756085e-02 1.456564e-01 2.209962e-01 < Electronic dipole moment: 42 4.718536e-02 1.455047e-02 -1.134966e-03 4.939092e-02 1.199333e-01 3.698362e-02 -2.884795e-03 1.255392e-01 < Electronic dipole moment: 43 -3.425421e-02 -8.068108e-02 2.862492e-02 9.220723e-02 -8.706553e-02 -2.050709e-01 7.275730e-02 2.343675e-01 < Electronic dipole moment: 44 -9.548294e-02 -6.569121e-02 -3.929332e-02 1.223777e-01 -2.426935e-01 -1.669704e-01 -9.987368e-02 3.110531e-01 < Electronic dipole moment: 45 -1.958033e-02 -6.468617e-02 -1.470868e-02 6.916672e-02 -4.976825e-02 -1.644159e-01 -3.738574e-02 1.758043e-01 < Electronic dipole moment: 46 -5.281679e-02 -9.381607e-02 -1.374181e-01 1.745704e-01 -1.342469e-01 -2.384567e-01 -3.492821e-01 4.437137e-01 < Electronic dipole moment: 47 8.902090e-02 4.948787e-02 1.628793e-02 1.031459e-01 2.262686e-01 1.257856e-01 4.139979e-02 2.621707e-01 < Electronic dipole moment: 48 -4.468536e-02 -8.801644e-02 6.095857e-02 1.160156e-01 -1.135789e-01 -2.237155e-01 1.549413e-01 2.948823e-01 < Electronic dipole moment: 49 -2.183222e-02 -1.206231e-02 -8.966816e-03 2.650564e-02 -5.549199e-02 -3.065934e-02 -2.279138e-02 6.737064e-02 < < | from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Transition dipole moment: 0 -> 1 -6.412718e-01 -2.924594e-01 -6.161449e-02 7.075015e-01 -1.629951e+00 -7.433578e-01 -1.566085e-01 1.798290e+00 < Transition dipole moment: 0 -> 2 7.644817e-02 1.175539e-01 1.421714e+00 1.428613e+00 1.943119e-01 2.987924e-01 3.613638e+00 3.631173e+00 < Transition dipole moment: 0 -> 3 3.081372e-01 1.279501e+00 -1.738829e-01 1.327519e+00 7.832067e-01 3.252167e+00 -4.419663e-01 3.374217e+00 < Transition dipole moment: 0 -> 4 9.461194e-02 2.224877e-01 1.506548e-01 2.848668e-01 2.404796e-01 5.655076e-01 3.829263e-01 7.240593e-01 < Transition dipole moment: 0 -> 5 9.085285e-04 6.548698e-02 -8.591167e-02 1.080286e-01 2.309250e-03 1.664513e-01 -2.183657e-01 2.745814e-01 < Transition dipole moment: 0 -> 6 4.871658e-02 1.508401e-02 -9.593749e-01 9.607294e-01 1.238252e-01 3.833974e-02 -2.438488e+00 2.441931e+00 < Transition dipole moment: 0 -> 7 2.364137e-01 -3.729624e-01 -6.151756e-01 7.572538e-01 6.009037e-01 -9.479760e-01 -1.563621e+00 1.924748e+00 < Transition dipole moment: 0 -> 8 9.356438e-01 -1.051613e+00 1.474227e-01 1.415292e+00 2.378170e+00 -2.672933e+00 3.747113e-01 3.597314e+00 < Transition dipole moment: 0 -> 9 1.439606e+00 3.166479e-01 -4.606389e-02 1.474738e+00 3.659114e+00 8.048388e-01 -1.170827e-01 3.748412e+00 < Transition dipole moment: 0 -> 10 2.810612e-04 -6.824413e-02 3.367232e-03 6.832773e-02 7.143865e-04 -1.734593e-01 8.558652e-03 1.736718e-01 < Transition dipole moment: 0 -> 11 -5.477622e-02 4.931699e-01 -4.938492e-02 4.986540e-01 -1.392273e-01 1.253513e+00 -1.255240e-01 1.267452e+00 < Transition dipole moment: 0 -> 12 1.551811e-02 -1.255270e-01 -1.752633e-02 1.276911e-01 3.944310e-02 -3.190580e-01 -4.454748e-02 3.245585e-01 < Transition dipole moment: 0 -> 13 -2.113853e-02 4.819660e-02 2.429124e-01 2.485482e-01 -5.372881e-02 1.225036e-01 6.174219e-01 6.317466e-01 < Transition dipole moment: 0 -> 14 4.067104e-03 3.026150e-02 -9.767974e-03 3.205796e-02 1.033755e-02 7.691707e-02 -2.482772e-02 8.148323e-02 < Transition dipole moment: 0 -> 15 -3.353517e-03 9.154147e-03 1.708040e-02 1.966684e-02 -8.523792e-03 2.326753e-02 4.341405e-02 4.998813e-02 < Transition dipole moment: 0 -> 16 -2.233748e-02 -1.480069e-02 -3.098509e-01 3.110074e-01 -5.677622e-02 -3.761960e-02 -7.875627e-01 7.905022e-01 < Transition dipole moment: 0 -> 17 -6.810786e-02 -3.481791e-01 3.087464e-02 3.561188e-01 -1.731129e-01 -8.849832e-01 7.847554e-02 9.051639e-01 < Transition dipole moment: 0 -> 18 -9.408873e-03 -4.955148e-02 -1.463416e-02 5.251700e-02 -2.391498e-02 -1.259473e-01 -3.719633e-02 1.334849e-01 < Transition dipole moment: 0 -> 19 2.302119e-03 5.750141e-03 -7.769237e-03 9.936041e-03 5.851405e-03 1.461540e-02 -1.974743e-02 2.525490e-02 < Transition dipole moment: 0 -> 20 1.047971e-01 -8.620384e-02 -2.219359e-02 1.374994e-01 2.663676e-01 -2.191083e-01 -5.641048e-02 3.494886e-01 < Transition dipole moment: 0 -> 21 4.055801e-03 4.593664e-03 3.261813e-04 6.136584e-03 1.030882e-02 1.167593e-02 8.290703e-04 1.559764e-02 < Transition dipole moment: 0 -> 22 -6.756595e-03 -1.087171e-03 -5.919077e-03 9.048149e-03 -1.717356e-02 -2.763314e-03 -1.504480e-02 2.299810e-02 < Transition dipole moment: 0 -> 23 -1.144862e-02 8.378419e-04 -1.294928e-03 1.155204e-02 -2.909949e-02 2.129582e-03 -3.291380e-03 2.936237e-02 < Transition dipole moment: 0 -> 24 -2.567911e-03 -3.632693e-04 1.181286e-02 1.209421e-02 -6.526980e-03 -9.233385e-04 3.002530e-02 3.074041e-02 < Transition dipole moment: 0 -> 25 -1.900531e-03 1.860541e-02 -2.411896e-02 3.052045e-02 -4.830668e-03 4.729025e-02 -6.130430e-02 7.757525e-02 < Transition dipole moment: 0 -> 26 -2.007633e-03 -3.948455e-04 1.214464e-02 1.231579e-02 -5.102895e-03 -1.003597e-03 3.086859e-02 3.130362e-02 < Transition dipole moment: 0 -> 27 2.833381e-03 1.874834e-02 -6.928585e-03 2.018746e-02 7.201738e-03 4.765354e-02 -1.761071e-02 5.131142e-02 < Transition dipole moment: 0 -> 28 2.006440e-01 -3.608747e-01 -9.237253e-02 4.231090e-01 5.099863e-01 -9.172522e-01 -2.347876e-01 1.075436e+00 < Transition dipole moment: 0 -> 29 2.018848e-02 -3.100897e-02 2.142349e-01 2.174068e-01 5.131400e-02 -7.881695e-02 5.445310e-01 5.525932e-01 < Transition dipole moment: 0 -> 30 -1.127278e-02 8.496221e-03 -7.082514e-01 7.083920e-01 -2.865256e-02 2.159524e-02 -1.800196e+00 1.800553e+00 < Transition dipole moment: 0 -> 31 -1.563806e-02 5.376928e-03 4.703576e-02 4.985803e-02 -3.974798e-02 1.366679e-02 1.195530e-01 1.267265e-01 < Transition dipole moment: 0 -> 32 -1.150404e-01 -3.523545e-01 -2.353114e-02 3.714051e-01 -2.924036e-01 -8.955960e-01 -5.981020e-02 9.440177e-01 < Transition dipole moment: 0 -> 33 -2.611840e-02 -6.928286e-02 4.288149e-02 8.556347e-02 -6.638635e-02 -1.760995e-01 1.089939e-01 2.174807e-01 < Transition dipole moment: 0 -> 34 7.550858e-04 -5.923227e-02 5.238383e-01 5.271770e-01 1.919237e-03 -1.505535e-01 1.331464e+00 1.339951e+00 < Transition dipole moment: 0 -> 35 3.878522e-02 7.292519e-01 2.209376e-02 7.306167e-01 9.858220e-02 1.853574e+00 5.615675e-02 1.857043e+00 < Transition dipole moment: 0 -> 36 6.153017e-03 -9.256690e-04 -1.940015e-03 6.517679e-03 1.563941e-02 -2.352816e-03 -4.931026e-03 1.656629e-02 < Transition dipole moment: 0 -> 37 8.269066e-03 1.551628e-03 -5.895708e-04 8.434014e-03 2.101787e-02 3.943845e-03 -1.498540e-03 2.143713e-02 < Transition dipole moment: 0 -> 38 -1.191710e-02 6.244511e-03 3.438578e-03 1.388650e-02 -3.029025e-02 1.587197e-02 8.739996e-03 3.529598e-02 < Transition dipole moment: 0 -> 39 -2.023863e-02 5.534107e-03 9.937819e-02 1.015690e-01 -5.144148e-02 1.406630e-02 2.525942e-01 2.581626e-01 < Transition dipole moment: 0 -> 40 -8.125664e-02 8.227767e-02 -5.056852e-03 1.157490e-01 -2.065338e-01 2.091290e-01 -1.285324e-02 2.942046e-01 < Transition dipole moment: 0 -> 41 -1.691464e-02 -2.704793e-02 -4.775034e-03 3.225673e-02 -4.299274e-02 -6.874900e-02 -1.213693e-02 8.198845e-02 < Transition dipole moment: 0 -> 42 8.338886e-01 -1.080160e-02 -7.306137e-04 8.339589e-01 2.119534e+00 -2.745492e-02 -1.857035e-03 2.119712e+00 < Transition dipole moment: 0 -> 43 7.419416e-01 -4.777302e-03 2.922264e-03 7.419628e-01 1.885828e+00 -1.214269e-02 7.427655e-03 1.885882e+00 < Transition dipole moment: 0 -> 44 -2.532978e-02 1.086875e-03 4.686702e-02 5.328505e-02 -6.438188e-02 2.762560e-03 1.191241e-01 1.354371e-01 < Transition dipole moment: 0 -> 45 -9.257825e-02 5.446452e-02 -4.151305e-03 1.074912e-01 -2.353105e-01 1.384350e-01 -1.055157e-02 2.732153e-01 < Transition dipole moment: 0 -> 46 9.883364e-03 -8.290446e-04 -2.572477e-03 1.024626e-02 2.512101e-02 -2.107222e-03 -6.538585e-03 2.604340e-02 < Transition dipole moment: 0 -> 47 4.856761e-02 5.902561e-04 -9.460446e-04 4.858041e-02 1.234466e-01 1.500282e-03 -2.404606e-03 1.234791e-01 < Transition dipole moment: 0 -> 48 7.956787e-01 -1.834571e-03 2.799030e-03 7.956858e-01 2.022414e+00 -4.663014e-03 7.114427e-03 2.022432e+00 < Transition dipole moment: 0 -> 49 -5.624017e-03 6.735477e-03 2.278310e-03 9.065700e-03 -1.429483e-02 1.711988e-02 5.790888e-03 2.304272e-02 < < < ********** DONE: AM1-CIS ********** < < < Energies: < | kind | [a.u.] | [eV] | < Core kinetic: 9.442514e-05 2.569459e-03 < Core repulsion: 2.193084e+01 5.967733e+02 < Electronic < (inc. core rep.): -1.216952e+01 -3.311521e+02 < Total: -1.216942e+01 -3.311495e+02 < Error: 3.309167e-07 9.004774e-06 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 1.235586e-04 3.777025e-02 -1.161070e-06 6.538441e-05 1.998716e-02 -6.144120e-07 < Atom coordinates: 1 C 2.822743e+00 -2.833435e-02 3.779155e-03 1.493731e+00 -1.499389e-02 1.999843e-03 < Atom coordinates: 2 H -6.617272e-01 1.967924e+00 1.874236e-03 -3.501709e-01 1.041381e+00 9.918027e-04 < Atom coordinates: 3 H -6.958343e-01 -9.837351e-01 -1.738732e+00 -3.682196e-01 -5.205702e-01 -9.200973e-01 < Atom coordinates: 4 H -6.994626e-01 -9.843453e-01 1.703995e+00 -3.701397e-01 -5.208931e-01 9.017152e-01 < Atom coordinates: 5 H 3.499883e+00 9.828446e-01 -1.702385e+00 1.852058e+00 5.200989e-01 -9.008633e-01 < Atom coordinates: 6 H 3.458508e+00 9.904106e-01 1.719962e+00 1.830164e+00 5.241027e-01 9.101647e-01 < Atom coordinates: 7 H 3.515172e+00 -1.965955e+00 -3.724353e-06 1.860149e+00 -1.040339e+00 -1.970842e-06 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.409688e+00 4.008516e-03 9.965585e-04 7.459748e-01 2.121215e-03 5.273560e-04 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04 < < | i-th | atom type | px[a.u.] | py[a.u.] | pz[a.u.] | | px[u] | py[u] | pz[u] | [u] = [(g/Mol)*(angst/fs)] < Atom momenta: 0 C 7.848173e-03 -1.540683e-03 -7.377321e-05 6.539387e-01 -1.283754e-01 -6.147056e-03 < Atom momenta: 1 C -8.262005e-03 7.326105e-04 -1.881970e-05 -6.884207e-01 6.104381e-02 -1.568127e-03 < Atom momenta: 2 H -1.720298e-03 2.822437e-03 -8.250221e-05 -1.433416e-01 2.351759e-01 -6.874388e-03 < Atom momenta: 3 H -1.204286e-03 -7.060794e-04 -9.787776e-04 -1.003455e-01 -5.883314e-02 -8.155536e-02 < Atom momenta: 4 H -1.405845e-03 -9.362377e-04 1.159048e-03 -1.171402e-01 -7.801078e-02 9.657616e-02 < Atom momenta: 5 H 1.594938e-03 9.951419e-04 -1.642233e-03 1.328961e-01 8.291889e-02 -1.368369e-01 < Atom momenta: 6 H 1.648950e-03 1.033167e-03 1.656899e-03 1.373966e-01 8.608725e-02 1.380590e-01 < Atom momenta: 7 H 1.500373e-03 -2.400356e-03 -1.984143e-05 1.250166e-01 -2.000065e-01 -1.653261e-03 < < Time in [fs]: 0.200000 < ========== DONE: MD step 4 < < ========== START: MD step 5 < ********** START: AM1-SCF ********** < | RMS density | DIIS error | DIIS on/off | damping on/off | < < < < AM1-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.235090e+00 -3.360877e+01 < Energy of MO: 1 occ -8.654580e-01 -2.355050e+01 < Energy of MO: 2 occ -5.570212e-01 -1.515744e+01 < Energy of MO: 3 occ -5.516216e-01 -1.501051e+01 < Energy of MO: 4 occ -4.786421e-01 -1.302462e+01 < Energy of MO: 5 occ -4.378995e-01 -1.191595e+01 < Energy of MO: 6 occ -4.316896e-01 -1.174697e+01 < Energy of MO: 7 unocc 1.523929e-01 4.146856e+00 < Energy of MO: 8 unocc 1.565712e-01 4.260554e+00 < Energy of MO: 9 unocc 1.686634e-01 4.589603e+00 < Energy of MO: 10 unocc 1.840497e-01 5.008288e+00 < Energy of MO: 11 unocc 1.860559e-01 5.062878e+00 < Energy of MO: 12 unocc 1.889547e-01 5.141759e+00 < Energy of MO: 13 unocc 1.949795e-01 5.305703e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.246041e+01 -3.390676e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.192973e+01 5.967431e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -1.949768e-02 -3.296847e-02 -1.350578e-02 4.061386e-02 -4.955818e-02 -8.379751e-02 -3.432827e-02 1.032302e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 8.108615e-03 -2.179037e-02 6.205835e-04 2.325844e-02 2.061005e-02 -5.538560e-02 1.577366e-03 5.911706e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -2.760630e-02 -1.117810e-02 -1.412636e-02 3.296380e-02 -7.016823e-02 -2.841191e-02 -3.590563e-02 8.378563e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.164438e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.148313e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 7.498775e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 6.944687e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 7.030773e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 7.042966e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 7.029948e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 7.580354e-02 < < ********** DONE: AM1-SCF ********** < < < ********** START: AM1-CIS ********** < ----------- START: Calculation of the CIS matrix ----------- < ----------- DONE: Calculation of the CIS matrix ----------- < < ====== START: Direct-CIS ===== < < ====== DONE: Direct-CIS ===== < < < | i-th | e[a.u.] | e[eV] | dominant eigenvector coefficients (occ. -> vir.) | < Excitation energies: 1 2.908375e-01 7.914153e+00 7.073890e-01 (6 -> 7) < Excitation energies: 2 3.075503e-01 8.368938e+00 6.088301e-01 (6 -> 11) < Excitation energies: 3 3.113991e-01 8.473668e+00 5.197035e-01 (5 -> 11) < Excitation energies: 4 3.125777e-01 8.505740e+00 6.444865e-01 (6 -> 12) < Excitation energies: 5 3.178134e-01 8.648211e+00 5.959760e-01 (5 -> 13) < Excitation energies: 6 3.182606e-01 8.660380e+00 7.452389e-01 (6 -> 8) < Excitation energies: 7 3.239348e-01 8.814786e+00 6.212364e-01 (6 -> 9) < Excitation energies: 8 3.257845e-01 8.865119e+00 7.556661e-01 (5 -> 9) < Excitation energies: 9 3.280027e-01 8.925478e+00 5.253076e-01 (4 -> 11) < Excitation energies: 10 3.315917e-01 9.023140e+00 5.451033e-01 (5 -> 13) < Excitation energies: 11 3.425827e-01 9.322223e+00 -4.961853e-01 (5 -> 8) < Excitation energies: 12 3.446193e-01 9.377642e+00 5.699626e-01 (5 -> 10) < Excitation energies: 13 3.470828e-01 9.444679e+00 -4.805236e-01 (4 -> 7) < Excitation energies: 14 3.616797e-01 9.841883e+00 6.490335e-01 (5 -> 12) < Excitation energies: 15 3.641969e-01 9.910382e+00 8.030976e-01 (6 -> 13) < Excitation energies: 16 3.679465e-01 1.001241e+01 8.154128e-01 (4 -> 7) < Excitation energies: 17 3.757319e-01 1.022427e+01 7.801479e-01 (4 -> 8) < Excitation energies: 18 3.784473e-01 1.029816e+01 8.941314e-01 (4 -> 10) < Excitation energies: 19 3.823009e-01 1.040302e+01 -7.332329e-01 (4 -> 12) < Excitation energies: 20 3.927913e-01 1.068848e+01 -7.048440e-01 (4 -> 9) < Excitation energies: 21 4.089166e-01 1.112728e+01 8.025219e-01 (4 -> 13) < Excitation energies: 22 4.274976e-01 1.163290e+01 7.167785e-01 (3 -> 9) < Excitation energies: 23 4.326111e-01 1.177204e+01 7.202800e-01 (2 -> 9) < Excitation energies: 24 4.606432e-01 1.253484e+01 9.192221e-01 (3 -> 7) < Excitation energies: 25 4.643536e-01 1.263580e+01 7.515164e-01 (3 -> 8) < Excitation energies: 26 4.661597e-01 1.268495e+01 7.814203e-01 (2 -> 7) < Excitation energies: 27 4.713580e-01 1.282641e+01 8.803389e-01 (2 -> 8) < Excitation energies: 28 4.830790e-01 1.314535e+01 8.561978e-01 (3 -> 10) < Excitation energies: 29 4.869424e-01 1.325048e+01 6.573842e-01 (3 -> 12) < Excitation energies: 30 4.897069e-01 1.332571e+01 7.109114e-01 (2 -> 10) < Excitation energies: 31 4.945204e-01 1.345669e+01 5.877607e-01 (3 -> 11) < Excitation energies: 32 4.948033e-01 1.346439e+01 6.757919e-01 (2 -> 12) < Excitation energies: 33 5.001317e-01 1.360939e+01 5.508034e-01 (2 -> 11) < Excitation energies: 34 5.060720e-01 1.377103e+01 9.109286e-01 (3 -> 13) < Excitation energies: 35 5.092672e-01 1.385798e+01 7.965147e-01 (2 -> 13) < Excitation energies: 36 7.533355e-01 2.049947e+01 9.839568e-01 (1 -> 7) < Excitation energies: 37 7.560862e-01 2.057432e+01 9.758149e-01 (1 -> 8) < Excitation energies: 38 7.647688e-01 2.081059e+01 8.686310e-01 (1 -> 9) < Excitation energies: 39 7.831015e-01 2.130945e+01 9.173392e-01 (1 -> 10) < Excitation energies: 40 7.866409e-01 2.140576e+01 -6.452024e-01 (1 -> 12) < Excitation energies: 41 7.885394e-01 2.145742e+01 5.911968e-01 (1 -> 12) < Excitation energies: 42 8.040041e-01 2.187824e+01 8.839392e-01 (1 -> 13) < Excitation energies: 43 1.073101e+00 2.920080e+01 7.689542e-01 (0 -> 9) < Excitation energies: 44 1.118054e+00 3.042405e+01 9.865292e-01 (0 -> 7) < Excitation energies: 45 1.122467e+00 3.054413e+01 9.492926e-01 (0 -> 8) < Excitation energies: 46 1.142483e+00 3.108878e+01 9.222801e-01 (0 -> 10) < Excitation energies: 47 1.147262e+00 3.121883e+01 -7.932912e-01 (0 -> 12) < Excitation energies: 48 1.151655e+00 3.133837e+01 6.445776e-01 (0 -> 11) < Excitation energies: 49 1.165748e+00 3.172186e+01 9.136263e-01 (0 -> 13) < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total dipole moment: 0 -1.949768e-02 -3.296847e-02 -1.350578e-02 4.061386e-02 -4.955818e-02 -8.379751e-02 -3.432827e-02 1.032302e-01 < Total dipole moment: 1 -1.743712e-02 -3.332889e-02 -2.189616e-02 4.352367e-02 -4.432075e-02 -8.471360e-02 -5.565450e-02 1.106262e-01 < Total dipole moment: 2 -3.221536e-02 -8.449440e-02 5.303009e-02 1.048300e-01 -8.188329e-02 -2.147634e-01 1.347891e-01 2.664513e-01 < Total dipole moment: 3 -5.246910e-02 -6.038649e-02 2.552577e-02 8.397082e-02 -1.333632e-01 -1.534872e-01 6.488004e-02 2.134326e-01 < Total dipole moment: 4 9.373865e-02 4.029126e-02 -1.029910e-02 1.025495e-01 2.382599e-01 1.024102e-01 -2.617771e-02 2.606548e-01 < Total dipole moment: 5 -1.631326e-02 -2.854775e-02 -2.947299e-02 4.415601e-02 -4.146418e-02 -7.256115e-02 -7.491288e-02 1.122334e-01 < Total dipole moment: 6 6.034070e-02 -1.698580e-02 -6.825322e-04 6.268958e-02 1.533708e-01 -4.317360e-02 -1.734824e-03 1.593410e-01 < Total dipole moment: 7 -8.751295e-03 -3.105584e-02 -1.317667e-02 3.485219e-02 -2.224358e-02 -7.893608e-02 -3.349177e-02 8.858544e-02 < Total dipole moment: 8 -2.638371e-02 -4.237932e-02 9.495752e-03 5.081610e-02 -6.706072e-02 -1.077175e-01 2.413580e-02 1.291617e-01 < Total dipole moment: 9 -4.141569e-02 -7.021983e-02 3.322197e-02 8.803285e-02 -1.052682e-01 -1.784810e-01 8.444183e-02 2.237572e-01 < Total dipole moment: 10 8.335073e-03 5.634334e-03 -2.299364e-02 2.509833e-02 2.118565e-02 1.432105e-02 -5.844400e-02 6.379362e-02 < Total dipole moment: 11 -3.874041e-02 -5.405658e-02 7.616670e-05 6.650518e-02 -9.846833e-02 -1.373981e-01 1.935965e-04 1.690393e-01 < Total dipole moment: 12 1.668113e-03 -2.884029e-02 -2.594543e-02 3.882925e-02 4.239922e-03 -7.330473e-02 -6.594671e-02 9.869412e-02 < Total dipole moment: 13 -1.211214e-02 -3.418392e-02 -2.445960e-03 3.634868e-02 -3.078599e-02 -8.688687e-02 -6.217012e-03 9.238916e-02 < Total dipole moment: 14 7.464096e-02 4.395762e-02 -3.633827e-02 9.393623e-02 1.897184e-01 1.117292e-01 -9.236270e-02 2.387621e-01 < Total dipole moment: 15 9.192438e-03 -1.339465e-02 -1.425085e-02 2.161028e-02 2.336485e-02 -3.404581e-02 -3.622205e-02 5.492787e-02 < Total dipole moment: 16 -6.662831e-02 -5.928938e-02 -7.286434e-03 8.948549e-02 -1.693523e-01 -1.506986e-01 -1.852027e-02 2.274495e-01 < Total dipole moment: 17 -2.577565e-02 -5.429397e-02 7.605314e-05 6.010179e-02 -6.551519e-02 -1.380015e-01 1.933078e-04 1.527635e-01 < Total dipole moment: 18 -4.896478e-02 -8.039854e-02 -1.302659e-01 1.607193e-01 -1.244561e-01 -2.043527e-01 -3.311030e-01 4.085077e-01 < Total dipole moment: 19 7.538953e-02 5.531782e-02 2.621726e-03 9.354420e-02 1.916211e-01 1.406039e-01 6.663765e-03 2.377657e-01 < Total dipole moment: 20 -2.973905e-02 -6.482361e-02 2.992202e-02 7.734235e-02 -7.558913e-02 -1.647652e-01 7.605419e-02 1.965847e-01 < Total dipole moment: 21 9.636777e-03 1.783947e-02 -1.802234e-02 2.712782e-02 2.449425e-02 4.534341e-02 -4.580823e-02 6.895206e-02 < Total dipole moment: 22 -1.048161e-01 -9.058675e-02 3.532591e-02 1.429695e-01 -2.664160e-01 -2.302486e-01 8.978951e-02 3.633924e-01 < Total dipole moment: 23 -2.629738e-02 -5.171175e-02 2.070877e-02 6.159959e-02 -6.684130e-02 -1.314382e-01 5.263644e-02 1.565706e-01 < Total dipole moment: 24 -1.353016e-01 -6.878075e-02 -4.644212e-02 1.587268e-01 -3.439025e-01 -1.748233e-01 -1.180441e-01 4.034433e-01 < Total dipole moment: 25 -5.963846e-02 -4.641190e-02 -2.320617e-02 7.905274e-02 -1.515859e-01 -1.179673e-01 -5.898421e-02 2.009321e-01 < Total dipole moment: 26 -7.197424e-02 -4.154235e-02 -4.577762e-02 9.487702e-02 -1.829403e-01 -1.055901e-01 -1.163551e-01 2.411534e-01 < Total dipole moment: 27 -6.962438e-03 -2.582471e-02 -2.243565e-02 3.491059e-02 -1.769676e-02 -6.563987e-02 -5.702575e-02 8.873389e-02 < Total dipole moment: 28 -9.561874e-02 -8.264122e-02 -1.203837e-01 1.745416e-01 -2.430386e-01 -2.100531e-01 -3.059850e-01 4.436405e-01 < Total dipole moment: 29 9.743206e-03 1.203021e-02 -3.565336e-02 3.886925e-02 2.476476e-02 3.057775e-02 -9.062183e-02 9.879579e-02 < Total dipole moment: 30 -1.142023e-02 -2.323821e-02 -7.911245e-02 8.324191e-02 -2.902733e-02 -5.906564e-02 -2.010838e-01 2.115799e-01 < Total dipole moment: 31 -8.271707e-02 -7.642909e-02 5.130342e-02 1.237561e-01 -2.102459e-01 -1.942634e-01 1.304003e-01 3.145566e-01 < Total dipole moment: 32 4.889788e-02 3.930052e-02 -1.811011e-03 6.275996e-02 1.242860e-01 9.989197e-02 -4.603133e-03 1.595199e-01 < Total dipole moment: 33 -2.816937e-02 -3.868088e-02 2.934828e-02 5.613418e-02 -7.159942e-02 -9.831701e-02 7.459590e-02 1.426789e-01 < Total dipole moment: 34 -9.763339e-02 -3.783227e-02 -4.367123e-03 1.047980e-01 -2.481594e-01 -9.616006e-02 -1.110012e-02 2.663701e-01 < Total dipole moment: 35 2.200351e-04 1.941082e-02 -1.339465e-02 2.358485e-02 5.592735e-04 4.933740e-02 -3.404581e-02 5.994672e-02 < Total dipole moment: 36 -6.560592e-02 -5.855672e-02 -4.457717e-02 9.859082e-02 -1.667537e-01 -1.488364e-01 -1.133039e-01 2.505929e-01 < Total dipole moment: 37 7.589828e-03 -5.883098e-02 -1.892130e-02 6.226319e-02 1.929142e-02 -1.495335e-01 -4.809315e-02 1.582573e-01 < Total dipole moment: 38 5.461298e-03 -6.620402e-02 1.298441e-02 6.768599e-02 1.388124e-02 -1.682739e-01 3.300309e-02 1.720407e-01 < Total dipole moment: 39 -2.185047e-02 -8.430755e-02 -1.431716e-01 1.675808e-01 -5.553837e-02 -2.142885e-01 -3.639060e-01 4.259479e-01 < Total dipole moment: 40 4.528449e-02 -1.231365e-02 3.753600e-02 6.009378e-02 1.151017e-01 -3.129819e-02 9.540701e-02 1.527432e-01 < Total dipole moment: 41 3.506995e-02 -2.977682e-02 4.319557e-02 6.310640e-02 8.913895e-02 -7.568515e-02 1.097922e-01 1.604005e-01 < Total dipole moment: 42 1.962775e-02 3.409478e-03 -1.526252e-02 2.509617e-02 4.988878e-02 8.666032e-03 -3.879346e-02 6.378811e-02 < Total dipole moment: 43 -6.187212e-02 -9.188539e-02 1.479646e-02 1.117588e-01 -1.572633e-01 -2.335494e-01 3.760886e-02 2.840625e-01 < Total dipole moment: 44 -1.227703e-01 -7.674707e-02 -5.332546e-02 1.542928e-01 -3.120511e-01 -1.950716e-01 -1.355398e-01 3.921733e-01 < Total dipole moment: 45 -4.698213e-02 -7.575828e-02 -2.881161e-02 9.368429e-02 -1.194167e-01 -1.925584e-01 -7.323181e-02 2.381218e-01 < Total dipole moment: 46 -8.047601e-02 -1.050000e-01 -1.515765e-01 2.011885e-01 -2.045496e-01 -2.668834e-01 -3.852692e-01 5.113704e-01 < Total dipole moment: 47 6.178140e-02 3.866511e-02 1.959130e-03 7.290933e-02 1.570327e-01 9.827692e-02 4.979613e-03 1.853171e-01 < Total dipole moment: 48 -7.225032e-02 -9.920751e-02 4.694929e-02 1.314020e-01 -1.836420e-01 -2.521604e-01 1.193332e-01 3.339905e-01 < Total dipole moment: 49 -4.918622e-02 -2.314395e-02 -2.309389e-02 5.906145e-02 -1.250189e-01 -5.882607e-02 -5.869883e-02 1.501193e-01 < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic dipole moment: 0 8.108615e-03 -2.179037e-02 6.205835e-04 2.325844e-02 2.061005e-02 -5.538560e-02 1.577366e-03 5.911706e-02 < Electronic dipole moment: 1 1.016918e-02 -2.215078e-02 -7.769802e-03 2.558201e-02 2.584748e-02 -5.630169e-02 -1.974887e-02 6.502300e-02 < Electronic dipole moment: 2 -4.609060e-03 -7.331630e-02 6.715645e-02 9.953146e-02 -1.171506e-02 -1.863515e-01 1.706947e-01 2.529838e-01 < Electronic dipole moment: 3 -2.486280e-02 -4.920838e-02 3.965213e-02 6.791108e-02 -6.319494e-02 -1.250753e-01 1.007857e-01 1.726128e-01 < Electronic dipole moment: 4 1.213449e-01 5.146937e-02 3.827257e-03 1.318649e-01 3.084282e-01 1.308221e-01 9.727920e-03 3.351671e-01 < Electronic dipole moment: 5 1.129304e-02 -1.736964e-02 -1.534663e-02 2.578287e-02 2.870405e-02 -4.414924e-02 -3.900725e-02 6.553353e-02 < Electronic dipole moment: 6 8.794700e-02 -5.807694e-03 1.344383e-02 8.915795e-02 2.235390e-01 -1.476169e-02 3.417081e-02 2.266170e-01 < Electronic dipole moment: 7 1.885500e-02 -1.987773e-02 9.496867e-04 2.741418e-02 4.792465e-02 -5.052416e-02 2.413863e-03 6.967991e-02 < Electronic dipole moment: 8 1.222585e-03 -3.120121e-02 2.362211e-02 3.915373e-02 3.107503e-03 -7.930559e-02 6.004143e-02 9.951887e-02 < Electronic dipole moment: 9 -1.380939e-02 -5.904172e-02 4.734833e-02 7.693171e-02 -3.509998e-02 -1.500691e-01 1.203475e-01 1.955409e-01 < Electronic dipole moment: 10 3.594137e-02 1.681244e-02 -8.867275e-03 4.065795e-02 9.135387e-02 4.273296e-02 -2.253837e-02 1.033422e-01 < Electronic dipole moment: 11 -1.113411e-02 -4.287847e-02 1.420253e-02 4.652143e-02 -2.830010e-02 -1.089862e-01 3.609923e-02 1.182457e-01 < Electronic dipole moment: 12 2.927441e-02 -1.766219e-02 -1.181907e-02 3.617505e-02 7.440815e-02 -4.489282e-02 -3.004108e-02 9.194783e-02 < Electronic dipole moment: 13 1.549416e-02 -2.300581e-02 1.168040e-02 3.009598e-02 3.938224e-02 -5.847495e-02 2.968862e-02 7.649637e-02 < Electronic dipole moment: 14 1.022473e-01 5.513573e-02 -2.221191e-02 1.182701e-01 2.598867e-01 1.401411e-01 -5.645707e-02 3.006127e-01 < Electronic dipole moment: 15 3.679874e-02 -2.216547e-03 -1.244890e-04 3.686564e-02 9.353308e-02 -5.633901e-03 -3.164196e-04 9.370314e-02 < Electronic dipole moment: 16 -3.902201e-02 -4.811127e-02 6.839926e-03 6.232332e-02 -9.918407e-02 -1.222867e-01 1.738536e-02 1.584101e-01 < Electronic dipole moment: 17 1.830645e-03 -4.311586e-02 1.420241e-02 4.543168e-02 4.653037e-03 -1.095896e-01 3.609894e-02 1.154758e-01 < Electronic dipole moment: 18 -2.135848e-02 -6.922044e-02 -1.161396e-01 1.368797e-01 -5.428786e-02 -1.759408e-01 -2.951974e-01 3.479136e-01 < Electronic dipole moment: 19 1.029958e-01 6.649593e-02 1.674809e-02 1.237350e-01 2.617893e-01 1.690158e-01 4.256940e-02 3.145030e-01 < Electronic dipole moment: 20 -2.132747e-03 -5.364551e-02 4.404838e-02 6.944529e-02 -5.420903e-03 -1.363533e-01 1.119598e-01 1.765124e-01 < Electronic dipole moment: 21 3.724308e-02 2.901757e-02 -3.895979e-03 4.737346e-02 9.466248e-02 7.375533e-02 -9.902593e-03 1.204114e-01 < Electronic dipole moment: 22 -7.720979e-02 -7.940864e-02 4.945227e-02 1.212956e-01 -1.962478e-01 -2.018367e-01 1.256951e-01 3.083026e-01 < Electronic dipole moment: 23 1.308915e-03 -4.053364e-02 3.483513e-02 5.346191e-02 3.326930e-03 -1.030263e-01 8.854208e-02 1.358866e-01 < Electronic dipole moment: 24 -1.076953e-01 -5.760265e-02 -3.231576e-02 1.263355e-01 -2.737342e-01 -1.464114e-01 -8.213849e-02 3.211128e-01 < Electronic dipole moment: 25 -3.203216e-02 -3.523379e-02 -9.079810e-03 4.847600e-02 -8.141765e-02 -8.955538e-02 -2.307858e-02 1.232137e-01 < Electronic dipole moment: 26 -4.436795e-02 -3.036425e-02 -3.165126e-02 6.238833e-02 -1.127721e-01 -7.717823e-02 -8.044948e-02 1.585754e-01 < Electronic dipole moment: 27 2.064386e-02 -1.464660e-02 -8.309290e-03 2.664087e-02 5.247147e-02 -3.722795e-02 -2.112011e-02 6.771436e-02 < Electronic dipole moment: 28 -6.801244e-02 -7.146311e-02 -1.062574e-01 1.449941e-01 -1.728704e-01 -1.816412e-01 -2.700794e-01 3.685384e-01 < Electronic dipole moment: 29 3.734950e-02 2.320832e-02 -2.152700e-02 4.895940e-02 9.493299e-02 5.898967e-02 -5.471620e-02 1.244424e-01 < Electronic dipole moment: 30 1.618607e-02 -1.206010e-02 -6.498609e-02 6.804871e-02 4.114090e-02 -3.065373e-02 -1.651782e-01 1.729626e-01 < Electronic dipole moment: 31 -5.511077e-02 -6.525098e-02 6.542978e-02 1.075916e-01 -1.400776e-01 -1.658515e-01 1.663060e-01 2.734705e-01 < Electronic dipole moment: 32 7.650418e-02 5.047862e-02 1.231535e-02 9.248053e-02 1.944543e-01 1.283039e-01 3.130250e-02 2.350621e-01 < Electronic dipole moment: 33 -5.630737e-04 -2.750278e-02 4.347464e-02 5.144671e-02 -1.431191e-03 -6.990510e-02 1.105015e-01 1.307645e-01 < Electronic dipole moment: 34 -7.002709e-02 -2.665417e-02 9.759238e-03 7.556110e-02 -1.779911e-01 -6.774814e-02 2.480551e-02 1.920572e-01 < Electronic dipole moment: 35 2.782633e-02 3.058893e-02 7.317102e-04 4.135847e-02 7.072750e-02 7.774931e-02 1.859822e-03 1.051228e-01 < Electronic dipole moment: 36 -3.799962e-02 -4.737861e-02 -3.045081e-02 6.794083e-02 -9.658543e-02 -1.204244e-01 -7.739826e-02 1.726884e-01 < Electronic dipole moment: 37 3.519613e-02 -4.765287e-02 -4.794939e-03 5.943530e-02 8.945965e-02 -1.211215e-01 -1.218752e-02 1.510695e-01 < Electronic dipole moment: 38 3.306760e-02 -5.502592e-02 2.711077e-02 6.968724e-02 8.404947e-02 -1.398620e-01 6.890872e-02 1.771273e-01 < Electronic dipole moment: 39 5.755827e-03 -7.312945e-02 -1.290452e-01 1.484376e-01 1.462985e-02 -1.858766e-01 -3.280003e-01 3.772908e-01 < Electronic dipole moment: 40 7.289079e-02 -1.135550e-03 5.166236e-02 8.934963e-02 1.852699e-01 -2.886281e-03 1.313126e-01 2.271042e-01 < Electronic dipole moment: 41 6.267625e-02 -1.859872e-02 5.732193e-02 8.694842e-02 1.593072e-01 -4.727324e-02 1.456978e-01 2.210009e-01 < Electronic dipole moment: 42 4.723405e-02 1.458758e-02 -1.136159e-03 4.944840e-02 1.200570e-01 3.707795e-02 -2.887829e-03 1.256853e-01 < Electronic dipole moment: 43 -3.426582e-02 -8.070729e-02 2.892282e-02 9.232736e-02 -8.709505e-02 -2.051375e-01 7.351450e-02 2.346728e-01 < Electronic dipole moment: 44 -9.516402e-02 -6.556896e-02 -3.919910e-02 1.220330e-01 -2.418829e-01 -1.666597e-01 -9.963419e-02 3.101770e-01 < Electronic dipole moment: 45 -1.937583e-02 -6.458018e-02 -1.468525e-02 6.900492e-02 -4.924847e-02 -1.641465e-01 -3.732618e-02 1.753930e-01 < Electronic dipole moment: 46 -5.286971e-02 -9.382190e-02 -1.374502e-01 1.746147e-01 -1.343814e-01 -2.384715e-01 -3.493635e-01 4.438264e-01 < Electronic dipole moment: 47 8.938770e-02 4.984321e-02 1.608549e-02 1.036014e-01 2.272009e-01 1.266888e-01 4.088525e-02 2.633285e-01 < Electronic dipole moment: 48 -4.464402e-02 -8.802940e-02 6.107565e-02 1.160711e-01 -1.134738e-01 -2.237485e-01 1.552388e-01 2.950234e-01 < Electronic dipole moment: 49 -2.157992e-02 -1.196585e-02 -8.967530e-03 2.625435e-02 -5.485070e-02 -3.041416e-02 -2.279319e-02 6.673192e-02 < < | from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Transition dipole moment: 0 -> 1 -6.419542e-01 -2.921654e-01 -6.153256e-02 7.079916e-01 -1.631685e+00 -7.426104e-01 -1.564002e-01 1.799536e+00 < Transition dipole moment: 0 -> 2 7.602240e-02 1.175187e-01 1.423270e+00 1.430135e+00 1.932297e-01 2.987027e-01 3.617592e+00 3.635042e+00 < Transition dipole moment: 0 -> 3 3.063121e-01 1.281283e+00 -1.740896e-01 1.328842e+00 7.785678e-01 3.256698e+00 -4.424917e-01 3.377581e+00 < Transition dipole moment: 0 -> 4 9.440265e-02 2.239611e-01 1.521974e-01 2.867656e-01 2.399477e-01 5.692525e-01 3.868474e-01 7.288856e-01 < Transition dipole moment: 0 -> 5 8.381559e-04 6.532430e-02 -8.311155e-02 1.057142e-01 2.130380e-03 1.660378e-01 -2.112485e-01 2.686988e-01 < Transition dipole moment: 0 -> 6 4.855122e-02 1.551616e-02 -9.561939e-01 9.575515e-01 1.234049e-01 3.943815e-02 -2.430403e+00 2.433854e+00 < Transition dipole moment: 0 -> 7 2.322756e-01 -3.683264e-01 -6.173221e-01 7.554488e-01 5.903858e-01 -9.361925e-01 -1.569077e+00 1.920160e+00 < Transition dipole moment: 0 -> 8 9.259035e-01 -1.053718e+00 1.456943e-01 1.410265e+00 2.353413e+00 -2.678285e+00 3.703181e-01 3.584536e+00 < Transition dipole moment: 0 -> 9 1.446844e+00 3.087216e-01 -4.530419e-02 1.480108e+00 3.677512e+00 7.846923e-01 -1.151518e-01 3.762060e+00 < Transition dipole moment: 0 -> 10 3.445146e-04 -6.789711e-02 3.303013e-03 6.797828e-02 8.756690e-04 -1.725773e-01 8.395424e-03 1.727836e-01 < Transition dipole moment: 0 -> 11 -5.513921e-02 4.928958e-01 -4.940730e-02 4.984253e-01 -1.401499e-01 1.252817e+00 -1.255809e-01 1.266871e+00 < Transition dipole moment: 0 -> 12 1.561487e-02 -1.254596e-01 -1.760370e-02 1.276473e-01 3.968904e-02 -3.188865e-01 -4.474414e-02 3.244470e-01 < Transition dipole moment: 0 -> 13 -2.126705e-02 4.825681e-02 2.426553e-01 2.483196e-01 -5.405546e-02 1.226566e-01 6.167684e-01 6.311655e-01 < Transition dipole moment: 0 -> 14 4.060984e-03 3.012895e-02 -9.722653e-03 3.191826e-02 1.032199e-02 7.658016e-02 -2.471252e-02 8.112813e-02 < Transition dipole moment: 0 -> 15 -3.359887e-03 9.147330e-03 1.701081e-02 1.960434e-02 -8.539982e-03 2.325020e-02 4.323718e-02 4.982928e-02 < Transition dipole moment: 0 -> 16 -2.234932e-02 -1.482090e-02 -3.104772e-01 3.116331e-01 -5.680632e-02 -3.767097e-02 -7.891544e-01 7.920926e-01 < Transition dipole moment: 0 -> 17 -6.818628e-02 -3.487881e-01 3.087668e-02 3.567295e-01 -1.733123e-01 -8.865312e-01 7.848070e-02 9.067160e-01 < Transition dipole moment: 0 -> 18 -9.342840e-03 -4.924344e-02 -1.463544e-02 5.221495e-02 -2.374714e-02 -1.251644e-01 -3.719959e-02 1.327172e-01 < Transition dipole moment: 0 -> 19 2.292922e-03 5.785470e-03 -7.778824e-03 9.961890e-03 5.828028e-03 1.470520e-02 -1.977180e-02 2.532060e-02 < Transition dipole moment: 0 -> 20 1.046725e-01 -8.610725e-02 -2.218837e-02 1.373431e-01 2.660511e-01 -2.188629e-01 -5.639721e-02 3.490913e-01 < Transition dipole moment: 0 -> 21 4.037819e-03 4.589198e-03 3.282178e-04 6.121474e-03 1.026311e-02 1.166458e-02 8.342467e-04 1.555924e-02 < Transition dipole moment: 0 -> 22 -6.754852e-03 -1.087044e-03 -5.918105e-03 9.046195e-03 -1.716912e-02 -2.762990e-03 -1.504232e-02 2.299314e-02 < Transition dipole moment: 0 -> 23 -1.145055e-02 8.333460e-04 -1.294986e-03 1.155363e-02 -2.910439e-02 2.118155e-03 -3.291528e-03 2.936641e-02 < Transition dipole moment: 0 -> 24 -2.563478e-03 -3.848771e-04 1.178934e-02 1.207096e-02 -6.515712e-03 -9.782602e-04 2.996552e-02 3.068133e-02 < Transition dipole moment: 0 -> 25 -1.896886e-03 1.860548e-02 -2.411122e-02 3.051414e-02 -4.821404e-03 4.729041e-02 -6.128461e-02 7.755922e-02 < Transition dipole moment: 0 -> 26 -2.007330e-03 -4.185941e-04 1.209026e-02 1.226291e-02 -5.102124e-03 -1.063960e-03 3.073039e-02 3.116922e-02 < Transition dipole moment: 0 -> 27 2.832640e-03 1.867248e-02 -6.914629e-03 2.011212e-02 7.199855e-03 4.746071e-02 -1.757524e-02 5.111992e-02 < Transition dipole moment: 0 -> 28 2.006594e-01 -3.609379e-01 -9.233621e-02 4.231623e-01 5.100254e-01 -9.174127e-01 -2.346953e-01 1.075571e+00 < Transition dipole moment: 0 -> 29 2.018444e-02 -3.100199e-02 2.139262e-01 2.171013e-01 5.130373e-02 -7.879922e-02 5.437463e-01 5.518165e-01 < Transition dipole moment: 0 -> 30 -1.127176e-02 8.478345e-03 -7.084530e-01 7.085934e-01 -2.864996e-02 2.154981e-02 -1.800708e+00 1.801065e+00 < Transition dipole moment: 0 -> 31 -1.533196e-02 6.273929e-03 4.679623e-02 4.964190e-02 -3.896996e-02 1.594674e-02 1.189442e-01 1.261771e-01 < Transition dipole moment: 0 -> 32 -1.151030e-01 -3.527774e-01 -2.333036e-02 3.718130e-01 -2.925627e-01 -8.966709e-01 -5.929987e-02 9.450546e-01 < Transition dipole moment: 0 -> 33 -2.607870e-02 -6.920266e-02 4.280656e-02 8.544886e-02 -6.628545e-02 -1.758957e-01 1.088034e-01 2.171894e-01 < Transition dipole moment: 0 -> 34 7.489474e-04 -5.931809e-02 5.238569e-01 5.272051e-01 1.903635e-03 -1.507716e-01 1.331512e+00 1.340022e+00 < Transition dipole moment: 0 -> 35 3.873839e-02 7.291457e-01 2.215201e-02 7.305100e-01 9.846318e-02 1.853304e+00 5.630479e-02 1.856772e+00 < Transition dipole moment: 0 -> 36 6.142092e-03 -9.265908e-04 -1.932325e-03 6.505209e-03 1.561164e-02 -2.355159e-03 -4.911480e-03 1.653460e-02 < Transition dipole moment: 0 -> 37 8.256057e-03 1.547467e-03 -5.945178e-04 8.420842e-03 2.098481e-02 3.933268e-03 -1.511114e-03 2.140365e-02 < Transition dipole moment: 0 -> 38 -1.189502e-02 6.240827e-03 3.435000e-03 1.386501e-02 -3.023412e-02 1.586260e-02 8.730901e-03 3.524135e-02 < Transition dipole moment: 0 -> 39 -2.021949e-02 5.527217e-03 9.932560e-02 1.015133e-01 -5.139283e-02 1.404879e-02 2.524605e-01 2.580212e-01 < Transition dipole moment: 0 -> 40 -8.111640e-02 8.219098e-02 -5.059860e-03 1.155891e-01 -2.061774e-01 2.089087e-01 -1.286088e-02 2.937981e-01 < Transition dipole moment: 0 -> 41 -1.672453e-02 -2.714866e-02 -4.774663e-03 3.224216e-02 -4.250952e-02 -6.900503e-02 -1.213599e-02 8.195142e-02 < Transition dipole moment: 0 -> 42 8.337932e-01 -1.078831e-02 -7.278959e-04 8.338633e-01 2.119291e+00 -2.742116e-02 -1.850127e-03 2.119469e+00 < Transition dipole moment: 0 -> 43 7.419136e-01 -4.772481e-03 2.923170e-03 7.419347e-01 1.885757e+00 -1.213044e-02 7.429959e-03 1.885810e+00 < Transition dipole moment: 0 -> 44 -2.530855e-02 1.083451e-03 4.685741e-02 5.326643e-02 -6.432792e-02 2.753857e-03 1.190997e-01 1.353898e-01 < Transition dipole moment: 0 -> 45 -9.245010e-02 5.444181e-02 -4.147815e-03 1.073692e-01 -2.349848e-01 1.383773e-01 -1.054270e-02 2.729052e-01 < Transition dipole moment: 0 -> 46 9.861139e-03 -8.298185e-04 -2.575424e-03 1.022563e-02 2.506452e-02 -2.109189e-03 -6.546076e-03 2.599096e-02 < Transition dipole moment: 0 -> 47 4.835217e-02 5.930283e-04 -9.459628e-04 4.836505e-02 1.228990e-01 1.507328e-03 -2.404398e-03 1.229317e-01 < Transition dipole moment: 0 -> 48 7.956080e-01 -1.839239e-03 2.799151e-03 7.956150e-01 2.022234e+00 -4.674881e-03 7.114734e-03 2.022252e+00 < Transition dipole moment: 0 -> 49 -5.618849e-03 6.725825e-03 2.274381e-03 9.054336e-03 -1.428169e-02 1.709535e-02 5.780901e-03 2.301383e-02 < < < ********** DONE: AM1-CIS ********** < < < Energies: < | kind | [a.u.] | [eV] | < Core kinetic: 1.472130e-04 4.005901e-03 < Core repulsion: 2.192973e+01 5.967431e+02 < Electronic < (inc. core rep.): -1.216957e+01 -3.311535e+02 < Total: -1.216942e+01 -3.311495e+02 < Error: 3.183561e-07 8.662979e-06 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 1.930172e-04 3.775662e-02 -1.814071e-06 1.021403e-04 1.997994e-02 -9.599651e-07 < Atom coordinates: 1 C 2.822670e+00 -2.832787e-02 3.778989e-03 1.493692e+00 -1.499046e-02 1.999755e-03 < Atom coordinates: 2 H -6.619086e-01 1.968222e+00 1.865533e-03 -3.502670e-01 1.041538e+00 9.871977e-04 < Atom coordinates: 3 H -6.959613e-01 -9.838096e-01 -1.738835e+00 -3.682869e-01 -5.206096e-01 -9.201520e-01 < Atom coordinates: 4 H -6.996109e-01 -9.844440e-01 1.704117e+00 -3.702181e-01 -5.209453e-01 9.017799e-01 < Atom coordinates: 5 H 3.500052e+00 9.829495e-01 -1.702558e+00 1.852147e+00 5.201545e-01 -9.009549e-01 < Atom coordinates: 6 H 3.458682e+00 9.905196e-01 1.720137e+00 1.830256e+00 5.241604e-01 9.102572e-01 < Atom coordinates: 7 H 3.515331e+00 -1.966208e+00 -5.817448e-06 1.860233e+00 -1.040473e+00 -3.078461e-06 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.409688e+00 4.008517e-03 9.965586e-04 7.459748e-01 2.121216e-03 5.273561e-04 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04 < < | i-th | atom type | px[a.u.] | py[a.u.] | pz[a.u.] | | px[u] | py[u] | pz[u] | [u] = [(g/Mol)*(angst/fs)] < Atom momenta: 0 C 9.805841e-03 -1.923708e-03 -9.220693e-05 8.170588e-01 -1.602904e-01 -7.683022e-03 < Atom momenta: 1 C -1.032288e-02 9.149906e-04 -2.342938e-05 -8.601400e-01 7.624039e-02 -1.952223e-03 < Atom momenta: 2 H -2.148217e-03 3.522603e-03 -1.030321e-04 -1.789974e-01 2.935163e-01 -8.585018e-03 < Atom momenta: 3 H -1.504316e-03 -8.811454e-04 -1.221245e-03 -1.253452e-01 -7.342029e-02 -1.017587e-01 < Atom momenta: 4 H -1.756075e-03 -1.168590e-03 1.446407e-03 -1.463226e-01 -9.737126e-02 1.205199e-01 < Atom momenta: 5 H 1.992226e-03 1.242056e-03 -2.049612e-03 1.659996e-01 1.034927e-01 -1.707813e-01 < Atom momenta: 6 H 2.059800e-03 1.289548e-03 2.067906e-03 1.716302e-01 1.074499e-01 1.723055e-01 < Atom momenta: 7 H 1.873616e-03 -2.995753e-03 -2.478609e-05 1.561166e-01 -2.496172e-01 -2.065268e-03 < < Time in [fs]: 0.250000 < ========== DONE: MD step 5 < ********** DONE: Molecular dynamics ********** > Error in am1::Am1::DoSCF: SCF did not met convergence criterion. maxIterationsSCF=50 > > key value pairs: > backtrace: > ../src/molds(+0x2a18f) [0x55d04b94518f] > ../src/molds(+0x2a302) [0x55d04b945302] > ../src/molds(+0x1edc5) [0x55d04b939dc5] > ../src/molds(+0xdbbcd) [0x55d04b9f6bcd] > ../src/molds(+0xf305a) [0x55d04ba0e05a] > ../src/molds(+0xf3640) [0x55d04ba0e640] > ../src/molds(+0x29292) [0x55d04b944292] > /lib/x86_64-linux-gnu/libc.so.6(__libc_start_main+0xea) [0x7f2ed89f6d0a] > ../src/molds(+0x2939a) [0x55d04b94439a] < >>>>> The MolDS finished normally! <<<<< > >>>>> The MolDS finished abnormally.............. <<<<< MPI processes: 1 MKL_NUM_THREADS:2 OMP_NUM_THREADS:2 command: ../src/molds < c2h6_am1_directCIS_singlet_force.in > temp.dat command: diff c2h6_am1_directCIS_singlet_force.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < < < < AM1-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.235274e+00 -3.361378e+01 < Energy of MO: 1 occ -8.656521e-01 -2.355578e+01 < Energy of MO: 2 occ -5.571086e-01 -1.515982e+01 < Energy of MO: 3 occ -5.516951e-01 -1.501251e+01 < Energy of MO: 4 occ -4.786097e-01 -1.302374e+01 < Energy of MO: 5 occ -4.379987e-01 -1.191865e+01 < Energy of MO: 6 occ -4.317765e-01 -1.174933e+01 < Energy of MO: 7 unocc 1.524682e-01 4.148904e+00 < Energy of MO: 8 unocc 1.566514e-01 4.262737e+00 < Energy of MO: 9 unocc 1.686441e-01 4.589075e+00 < Energy of MO: 10 unocc 1.840915e-01 5.009425e+00 < Energy of MO: 11 unocc 1.861133e-01 5.064440e+00 < Energy of MO: 12 unocc 1.890158e-01 5.143422e+00 < Energy of MO: 13 unocc 1.950754e-01 5.308314e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.246035e+01 -3.390661e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.193282e+01 5.968271e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -1.973992e-02 -3.318982e-02 -1.358145e-02 4.093513e-02 -5.017387e-02 -8.436013e-02 -3.452062e-02 1.040467e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 7.946997e-03 -2.185424e-02 5.629465e-04 2.326111e-02 2.019926e-02 -5.554795e-02 1.430867e-03 5.912387e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -2.768691e-02 -1.133558e-02 -1.414440e-02 3.309267e-02 -7.037313e-02 -2.881219e-02 -3.595149e-02 8.411319e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.164362e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.148242e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 7.497866e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 6.944802e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 7.030497e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 7.042951e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 7.029984e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 7.579942e-02 < < ********** DONE: AM1-SCF ********** < < < ********** START: AM1-CIS ********** < ----------- START: Calculation of the CIS matrix ----------- < ----------- DONE: Calculation of the CIS matrix ----------- < < ====== START: Direct-CIS ===== < < ====== DONE: Direct-CIS ===== < < < | i-th | e[a.u.] | e[eV] | dominant eigenvector coefficients (occ. -> vir.) | < Excitation energies: 1 2.909287e-01 7.916637e+00 7.073934e-01 (6 -> 7) < Excitation energies: 2 3.076112e-01 8.370594e+00 6.073493e-01 (6 -> 11) < Excitation energies: 3 3.114698e-01 8.475593e+00 5.187798e-01 (5 -> 11) < Excitation energies: 4 3.126557e-01 8.507863e+00 6.431109e-01 (6 -> 12) < Excitation energies: 5 3.179037e-01 8.650669e+00 5.941376e-01 (5 -> 13) < Excitation energies: 6 3.183356e-01 8.662423e+00 7.450356e-01 (6 -> 8) < Excitation energies: 7 3.240414e-01 8.817687e+00 6.157804e-01 (6 -> 9) < Excitation energies: 8 3.258245e-01 8.866208e+00 7.425220e-01 (5 -> 9) < Excitation energies: 9 3.279780e-01 8.924807e+00 5.153336e-01 (4 -> 11) < Excitation energies: 10 3.316432e-01 9.024543e+00 5.460825e-01 (5 -> 13) < Excitation energies: 11 3.426901e-01 9.325147e+00 -4.964969e-01 (5 -> 8) < Excitation energies: 12 3.447311e-01 9.380685e+00 5.709928e-01 (5 -> 10) < Excitation energies: 13 3.472216e-01 9.448458e+00 -4.827605e-01 (4 -> 7) < Excitation energies: 14 3.617887e-01 9.844851e+00 6.475202e-01 (5 -> 12) < Excitation energies: 15 3.643286e-01 9.913966e+00 8.032850e-01 (6 -> 13) < Excitation energies: 16 3.679833e-01 1.001341e+01 8.140227e-01 (4 -> 7) < Excitation energies: 17 3.757892e-01 1.022583e+01 7.783814e-01 (4 -> 8) < Excitation energies: 18 3.784491e-01 1.029821e+01 8.945274e-01 (4 -> 10) < Excitation energies: 19 3.823116e-01 1.040331e+01 -7.314139e-01 (4 -> 12) < Excitation energies: 20 3.928238e-01 1.068937e+01 -7.011664e-01 (4 -> 9) < Excitation energies: 21 4.089607e-01 1.112848e+01 8.027141e-01 (4 -> 13) < Excitation energies: 22 4.275110e-01 1.163326e+01 7.183329e-01 (3 -> 9) < Excitation energies: 23 4.326336e-01 1.177265e+01 7.219035e-01 (2 -> 9) < Excitation energies: 24 4.607696e-01 1.253828e+01 9.190976e-01 (3 -> 7) < Excitation energies: 25 4.644991e-01 1.263976e+01 7.505044e-01 (3 -> 8) < Excitation energies: 26 4.663036e-01 1.268887e+01 7.810952e-01 (2 -> 7) < Excitation energies: 27 4.715123e-01 1.283061e+01 8.793902e-01 (2 -> 8) < Excitation energies: 28 4.831798e-01 1.314810e+01 8.568970e-01 (3 -> 10) < Excitation energies: 29 4.870596e-01 1.325367e+01 6.561794e-01 (3 -> 12) < Excitation energies: 30 4.898240e-01 1.332890e+01 7.120339e-01 (2 -> 10) < Excitation energies: 31 4.946729e-01 1.346084e+01 5.871618e-01 (3 -> 11) < Excitation energies: 32 4.949313e-01 1.346787e+01 6.735259e-01 (2 -> 12) < Excitation energies: 33 5.002981e-01 1.361391e+01 5.511024e-01 (2 -> 11) < Excitation energies: 34 5.062215e-01 1.377510e+01 9.110930e-01 (3 -> 13) < Excitation energies: 35 5.094220e-01 1.386219e+01 7.971880e-01 (2 -> 13) < Excitation energies: 36 7.535736e-01 2.050595e+01 9.839449e-01 (1 -> 7) < Excitation energies: 37 7.563254e-01 2.058083e+01 9.756615e-01 (1 -> 8) < Excitation energies: 38 7.649023e-01 2.081422e+01 8.708885e-01 (1 -> 9) < Excitation energies: 39 7.833071e-01 2.131504e+01 9.180549e-01 (1 -> 10) < Excitation energies: 40 7.868532e-01 2.141154e+01 -6.447531e-01 (1 -> 12) < Excitation energies: 41 7.887883e-01 2.146419e+01 5.923362e-01 (1 -> 12) < Excitation energies: 42 8.042389e-01 2.188463e+01 8.842835e-01 (1 -> 13) < Excitation energies: 43 1.073255e+00 2.920498e+01 7.704429e-01 (0 -> 9) < Excitation energies: 44 1.118296e+00 3.043062e+01 9.864459e-01 (0 -> 7) < Excitation energies: 45 1.122720e+00 3.055102e+01 9.483079e-01 (0 -> 8) < Excitation energies: 46 1.142700e+00 3.109471e+01 9.230640e-01 (0 -> 10) < Excitation energies: 47 1.147489e+00 3.122502e+01 -7.912852e-01 (0 -> 12) < Excitation energies: 48 1.151917e+00 3.134551e+01 6.449559e-01 (0 -> 11) < Excitation energies: 49 1.166002e+00 3.172879e+01 9.140276e-01 (0 -> 13) < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total dipole moment: 0 -1.973992e-02 -3.318982e-02 -1.358145e-02 4.093513e-02 -5.017387e-02 -8.436013e-02 -3.452062e-02 1.040467e-01 < Total dipole moment: 1 -1.777069e-02 -3.356651e-02 -2.195851e-02 4.387122e-02 -4.516859e-02 -8.531757e-02 -5.581298e-02 1.115095e-01 < Total dipole moment: 2 -3.230792e-02 -8.476867e-02 5.261104e-02 1.048687e-01 -8.211856e-02 -2.154605e-01 1.337239e-01 2.665498e-01 < Total dipole moment: 3 -5.273642e-02 -6.055725e-02 2.536221e-02 8.421135e-02 -1.340426e-01 -1.539212e-01 6.446432e-02 2.140439e-01 < Total dipole moment: 4 9.404667e-02 4.027527e-02 -1.056279e-02 1.028516e-01 2.390429e-01 1.023695e-01 -2.684795e-02 2.614227e-01 < Total dipole moment: 5 -1.595088e-02 -2.851124e-02 -2.962184e-02 4.409960e-02 -4.054309e-02 -7.246836e-02 -7.529123e-02 1.120900e-01 < Total dipole moment: 6 6.064511e-02 -1.707884e-02 -4.948844e-04 6.300604e-02 1.541445e-01 -4.341010e-02 -1.257871e-03 1.601454e-01 < Total dipole moment: 7 -9.569216e-03 -3.141730e-02 -1.324329e-02 3.541188e-02 -2.432252e-02 -7.985483e-02 -3.366108e-02 9.000804e-02 < Total dipole moment: 8 -2.721155e-02 -4.356142e-02 1.022954e-02 5.237088e-02 -6.916488e-02 -1.107221e-01 2.600090e-02 1.331135e-01 < Total dipole moment: 9 -4.063606e-02 -6.907755e-02 3.139533e-02 8.607359e-02 -1.032866e-01 -1.755776e-01 7.979897e-02 2.187773e-01 < Total dipole moment: 10 8.052909e-03 5.570462e-03 -2.275683e-02 2.477403e-02 2.046846e-02 1.415871e-02 -5.784211e-02 6.296933e-02 < Total dipole moment: 11 -3.905903e-02 -5.424957e-02 -3.961347e-05 6.684778e-02 -9.927816e-02 -1.378887e-01 -1.006874e-04 1.699101e-01 < Total dipole moment: 12 1.419031e-03 -2.922162e-02 -2.599087e-02 3.913364e-02 3.606819e-03 -7.427396e-02 -6.606221e-02 9.946781e-02 < Total dipole moment: 13 -1.235558e-02 -3.424427e-02 -2.695566e-03 3.650475e-02 -3.140475e-02 -8.704028e-02 -6.851446e-03 9.278583e-02 < Total dipole moment: 14 7.457088e-02 4.366928e-02 -3.595095e-02 9.359644e-02 1.895403e-01 1.109963e-01 -9.137822e-02 2.378985e-01 < Total dipole moment: 15 9.152703e-03 -1.349763e-02 -1.420603e-02 2.162797e-02 2.326386e-02 -3.430757e-02 -3.610812e-02 5.497284e-02 < Total dipole moment: 16 -6.697317e-02 -5.952393e-02 -7.425213e-03 8.990905e-02 -1.702289e-01 -1.512948e-01 -1.887301e-02 2.285261e-01 < Total dipole moment: 17 -2.586765e-02 -5.426944e-02 -2.922327e-04 6.011982e-02 -6.574902e-02 -1.379392e-01 -7.427816e-04 1.528094e-01 < Total dipole moment: 18 -4.874661e-02 -8.038118e-02 -1.300367e-01 1.604585e-01 -1.239016e-01 -2.043086e-01 -3.305205e-01 4.078448e-01 < Total dipole moment: 19 7.469174e-02 5.461612e-02 3.091388e-03 9.258150e-02 1.898475e-01 1.388204e-01 7.857526e-03 2.353187e-01 < Total dipole moment: 20 -3.003004e-02 -6.506727e-02 2.992151e-02 7.765855e-02 -7.632876e-02 -1.653845e-01 7.605292e-02 1.973884e-01 < Total dipole moment: 21 9.279252e-03 1.768542e-02 -1.792051e-02 2.683325e-02 2.358551e-02 4.495185e-02 -4.554941e-02 6.820333e-02 < Total dipole moment: 22 -1.049362e-01 -9.055164e-02 3.451114e-02 1.428363e-01 -2.667212e-01 -2.301593e-01 8.771859e-02 3.630539e-01 < Total dipole moment: 23 -2.607826e-02 -5.154916e-02 1.990806e-02 6.110419e-02 -6.628433e-02 -1.310249e-01 5.060125e-02 1.553114e-01 < Total dipole moment: 24 -1.361243e-01 -6.912349e-02 -4.661616e-02 1.596275e-01 -3.459936e-01 -1.756944e-01 -1.184865e-01 4.057328e-01 < Total dipole moment: 25 -6.027966e-02 -4.673425e-02 -2.325546e-02 7.974048e-02 -1.532156e-01 -1.187866e-01 -5.910949e-02 2.026801e-01 < Total dipole moment: 26 -7.256789e-02 -4.182829e-02 -4.586432e-02 9.549471e-02 -1.844492e-01 -1.063169e-01 -1.165755e-01 2.427234e-01 < Total dipole moment: 27 -7.371507e-03 -2.607557e-02 -2.243799e-02 3.518150e-02 -1.873651e-02 -6.627749e-02 -5.703170e-02 8.942247e-02 < Total dipole moment: 28 -9.567417e-02 -8.271755e-02 -1.202463e-01 1.745134e-01 -2.431795e-01 -2.102471e-01 -3.056358e-01 4.435689e-01 < Total dipole moment: 29 9.193964e-03 1.149579e-02 -3.512604e-02 3.808570e-02 2.336873e-02 2.921939e-02 -8.928150e-02 9.680422e-02 < Total dipole moment: 30 -1.173714e-02 -2.366719e-02 -7.904184e-02 8.333972e-02 -2.983284e-02 -6.015601e-02 -2.009044e-01 2.118285e-01 < Total dipole moment: 31 -8.263718e-02 -7.619007e-02 5.077527e-02 1.233368e-01 -2.100428e-01 -1.936559e-01 1.290579e-01 3.134909e-01 < Total dipole moment: 32 4.764910e-02 3.806820e-02 -9.591504e-04 6.099627e-02 1.211120e-01 9.675973e-02 -2.437918e-03 1.550371e-01 < Total dipole moment: 33 -2.808943e-02 -3.850988e-02 2.913370e-02 5.586412e-02 -7.139623e-02 -9.788236e-02 7.405050e-02 1.419925e-01 < Total dipole moment: 34 -9.839609e-02 -3.813068e-02 -4.349447e-03 1.056156e-01 -2.500980e-01 -9.691853e-02 -1.105519e-02 2.684482e-01 < Total dipole moment: 35 -2.719831e-04 1.917482e-02 -1.335277e-02 2.336759e-02 -6.913123e-04 4.873754e-02 -3.393937e-02 5.939450e-02 < Total dipole moment: 36 -6.618780e-02 -5.901667e-02 -4.482670e-02 9.936411e-02 -1.682326e-01 -1.500055e-01 -1.139381e-01 2.525584e-01 < Total dipole moment: 37 7.230934e-03 -5.931059e-02 -1.894117e-02 6.268014e-02 1.837921e-02 -1.507525e-01 -4.814367e-02 1.593171e-01 < Total dipole moment: 38 5.881133e-03 -6.625221e-02 1.225202e-02 6.763176e-02 1.494835e-02 -1.683964e-01 3.114154e-02 1.719028e-01 < Total dipole moment: 39 -2.142801e-02 -8.444119e-02 -1.429995e-01 1.674465e-01 -5.446459e-02 -2.146281e-01 -3.634686e-01 4.256067e-01 < Total dipole moment: 40 4.479250e-02 -1.307812e-02 3.765153e-02 5.995867e-02 1.138512e-01 -3.324126e-02 9.570065e-02 1.523998e-01 < Total dipole moment: 41 3.493678e-02 -3.023587e-02 4.312713e-02 6.320392e-02 8.880047e-02 -7.685192e-02 1.096182e-01 1.606484e-01 < Total dipole moment: 42 1.942162e-02 3.144419e-03 -1.527617e-02 2.490880e-02 4.936485e-02 7.992318e-03 -3.882817e-02 6.331187e-02 < Total dipole moment: 43 -6.191780e-02 -9.196502e-02 1.395442e-02 1.117412e-01 -1.573794e-01 -2.337518e-01 3.546861e-02 2.840180e-01 < Total dipole moment: 44 -1.237321e-01 -7.724019e-02 -5.360251e-02 1.553992e-01 -3.144957e-01 -1.963250e-01 -1.362440e-01 3.949854e-01 < Total dipole moment: 45 -4.762755e-02 -7.620625e-02 -2.889265e-02 9.439577e-02 -1.210572e-01 -1.936970e-01 -7.343780e-02 2.399302e-01 < Total dipole moment: 46 -8.040640e-02 -1.051360e-01 -1.514983e-01 2.011728e-01 -2.043727e-01 -2.672291e-01 -3.850702e-01 5.113303e-01 < Total dipole moment: 47 6.067273e-02 3.751550e-02 2.501653e-03 7.137822e-02 1.542147e-01 9.535492e-02 6.358568e-03 1.814254e-01 < Total dipole moment: 48 -7.243912e-02 -9.931801e-02 4.660390e-02 1.314664e-01 -1.841219e-01 -2.524413e-01 1.184553e-01 3.341544e-01 < Total dipole moment: 49 -4.995493e-02 -2.357383e-02 -2.310891e-02 5.987689e-02 -1.269728e-01 -5.991870e-02 -5.873700e-02 1.521919e-01 < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic dipole moment: 0 7.946997e-03 -2.185424e-02 5.629465e-04 2.326111e-02 2.019926e-02 -5.554795e-02 1.430867e-03 5.912387e-02 < Electronic dipole moment: 1 9.916227e-03 -2.223093e-02 -7.814111e-03 2.556572e-02 2.520454e-02 -5.650539e-02 -1.986149e-02 6.498159e-02 < Electronic dipole moment: 2 -4.621008e-03 -7.343308e-02 6.675544e-02 9.934817e-02 -1.174543e-02 -1.866483e-01 1.696754e-01 2.525179e-01 < Electronic dipole moment: 3 -2.504950e-02 -4.922166e-02 3.950661e-02 6.790451e-02 -6.366950e-02 -1.251090e-01 1.004158e-01 1.725961e-01 < Electronic dipole moment: 4 1.217336e-01 5.161085e-02 3.581606e-03 1.322708e-01 3.094160e-01 1.311817e-01 9.103537e-03 3.361990e-01 < Electronic dipole moment: 5 1.173604e-02 -1.717566e-02 -1.547744e-02 2.592854e-02 2.983003e-02 -4.365618e-02 -3.933974e-02 6.590378e-02 < Electronic dipole moment: 6 8.833202e-02 -5.743260e-03 1.364952e-02 8.956473e-02 2.245177e-01 -1.459791e-02 3.469362e-02 2.276509e-01 < Electronic dipole moment: 7 1.811770e-02 -2.008172e-02 9.011157e-04 2.706175e-02 4.605060e-02 -5.104265e-02 2.290408e-03 6.878412e-02 < Electronic dipole moment: 8 4.753612e-04 -3.222584e-02 2.437394e-02 4.040816e-02 1.208248e-03 -8.190992e-02 6.195239e-02 1.027073e-01 < Electronic dipole moment: 9 -1.294915e-02 -5.774196e-02 4.553973e-02 7.467049e-02 -3.291347e-02 -1.467655e-01 1.157505e-01 1.897935e-01 < Electronic dipole moment: 10 3.573982e-02 1.690605e-02 -8.612430e-03 4.046385e-02 9.084158e-02 4.297089e-02 -2.189062e-02 1.028489e-01 < Electronic dipole moment: 11 -1.137211e-02 -4.291399e-02 1.410479e-02 4.658198e-02 -2.890503e-02 -1.090765e-01 3.585080e-02 1.183996e-01 < Electronic dipole moment: 12 2.910594e-02 -1.788603e-02 -1.184647e-02 3.615806e-02 7.397995e-02 -4.546177e-02 -3.011073e-02 9.190463e-02 < Electronic dipole moment: 13 1.533134e-02 -2.290869e-02 1.144884e-02 2.984851e-02 3.896837e-02 -5.822809e-02 2.910004e-02 7.586737e-02 < Electronic dipole moment: 14 1.022578e-01 5.500487e-02 -2.180655e-02 1.181428e-01 2.599134e-01 1.398085e-01 -5.542673e-02 3.002891e-01 < Electronic dipole moment: 15 3.683962e-02 -2.162049e-03 -6.162425e-05 3.690306e-02 9.363698e-02 -5.495382e-03 -1.566333e-04 9.379823e-02 < Electronic dipole moment: 16 -3.928626e-02 -4.818835e-02 6.719188e-03 6.253539e-02 -9.985574e-02 -1.224826e-01 1.707848e-02 1.589491e-01 < Electronic dipole moment: 17 1.819263e-03 -4.293386e-02 1.385217e-02 4.514985e-02 4.624106e-03 -1.091270e-01 3.520871e-02 1.147595e-01 < Electronic dipole moment: 18 -2.105970e-02 -6.904560e-02 -1.158923e-01 1.365351e-01 -5.352843e-02 -1.754964e-01 -2.945690e-01 3.470377e-01 < Electronic dipole moment: 19 1.023787e-01 6.595171e-02 1.723579e-02 1.229963e-01 2.602206e-01 1.676326e-01 4.380901e-02 3.126255e-01 < Electronic dipole moment: 20 -2.343128e-03 -5.373169e-02 4.406592e-02 6.952978e-02 -5.955638e-03 -1.365724e-01 1.120044e-01 1.767271e-01 < Electronic dipole moment: 21 3.696616e-02 2.902100e-02 -3.776113e-03 4.714843e-02 9.395864e-02 7.376404e-02 -9.597924e-03 1.198394e-01 < Electronic dipole moment: 22 -7.724928e-02 -7.921605e-02 4.865554e-02 1.208718e-01 -1.963481e-01 -2.013472e-01 1.236701e-01 3.072256e-01 < Electronic dipole moment: 23 1.608656e-03 -4.021357e-02 3.405246e-02 5.271896e-02 4.088797e-03 -1.022127e-01 8.655274e-02 1.339983e-01 < Electronic dipole moment: 24 -1.084374e-01 -5.778791e-02 -3.247176e-02 1.270926e-01 -2.756204e-01 -1.468822e-01 -8.253499e-02 3.230372e-01 < Electronic dipole moment: 25 -3.259274e-02 -3.539867e-02 -9.111057e-03 4.897309e-02 -8.284251e-02 -8.997446e-02 -2.315800e-02 1.244772e-01 < Electronic dipole moment: 26 -4.488097e-02 -3.049271e-02 -3.171992e-02 6.285110e-02 -1.140761e-01 -7.750475e-02 -8.062400e-02 1.597516e-01 < Electronic dipole moment: 27 2.031541e-02 -1.473998e-02 -8.293592e-03 2.643419e-02 5.163662e-02 -3.746531e-02 -2.108021e-02 6.718903e-02 < Electronic dipole moment: 28 -6.798725e-02 -7.138197e-02 -1.061019e-01 1.448284e-01 -1.728064e-01 -1.814349e-01 -2.696843e-01 3.681172e-01 < Electronic dipole moment: 29 3.688088e-02 2.283137e-02 -2.098164e-02 4.818402e-02 9.374186e-02 5.803158e-02 -5.333001e-02 1.224716e-01 < Electronic dipole moment: 30 1.594977e-02 -1.233161e-02 -6.489744e-02 6.795691e-02 4.054029e-02 -3.134383e-02 -1.649529e-01 1.727293e-01 < Electronic dipole moment: 31 -5.495027e-02 -6.485448e-02 6.491967e-02 1.069589e-01 -1.396697e-01 -1.648437e-01 1.650094e-01 2.718624e-01 < Electronic dipole moment: 32 7.533601e-02 4.940378e-02 1.318525e-02 9.104998e-02 1.914851e-01 1.255719e-01 3.351357e-02 2.314260e-01 < Electronic dipole moment: 33 -4.025214e-04 -2.717429e-02 4.327811e-02 5.110380e-02 -1.023108e-03 -6.907018e-02 1.100020e-01 1.298929e-01 < Electronic dipole moment: 34 -7.070918e-02 -2.679509e-02 9.794954e-03 7.624766e-02 -1.797248e-01 -6.810634e-02 2.489629e-02 1.938023e-01 < Electronic dipole moment: 35 2.741493e-02 3.051040e-02 7.916263e-04 4.102548e-02 6.968181e-02 7.754973e-02 2.012114e-03 1.042764e-01 < Electronic dipole moment: 36 -3.850089e-02 -4.768109e-02 -3.068230e-02 6.853618e-02 -9.785952e-02 -1.211933e-01 -7.798663e-02 1.742016e-01 < Electronic dipole moment: 37 3.491785e-02 -4.797501e-02 -4.796770e-03 5.953038e-02 8.875233e-02 -1.219403e-01 -1.219218e-02 1.513112e-01 < Electronic dipole moment: 38 3.356805e-02 -5.491663e-02 2.639642e-02 6.956595e-02 8.532148e-02 -1.395842e-01 6.709303e-02 1.768190e-01 < Electronic dipole moment: 39 6.258900e-03 -7.310561e-02 -1.288551e-01 1.482810e-01 1.590854e-02 -1.858160e-01 -3.275172e-01 3.768927e-01 < Electronic dipole moment: 40 7.247941e-02 -1.742533e-03 5.179593e-02 8.910174e-02 1.842243e-01 -4.429078e-03 1.316521e-01 2.264741e-01 < Electronic dipole moment: 41 6.262370e-02 -1.890028e-02 5.727153e-02 8.694237e-02 1.591736e-01 -4.803973e-02 1.455697e-01 2.209855e-01 < Electronic dipole moment: 42 4.710854e-02 1.448000e-02 -1.131772e-03 4.929671e-02 1.197380e-01 3.680450e-02 -2.876678e-03 1.252998e-01 < Electronic dipole moment: 43 -3.423089e-02 -8.062944e-02 2.809882e-02 9.199133e-02 -8.700627e-02 -2.049396e-01 7.142010e-02 2.338187e-01 < Electronic dipole moment: 44 -9.604520e-02 -6.590460e-02 -3.945811e-02 1.229839e-01 -2.441226e-01 -1.675128e-01 -1.002925e-01 3.125939e-01 < Electronic dipole moment: 45 -1.994064e-02 -6.487066e-02 -1.474825e-02 6.945029e-02 -5.068406e-02 -1.648848e-01 -3.748631e-02 1.765251e-01 < Electronic dipole moment: 46 -5.271949e-02 -9.380040e-02 -1.373539e-01 1.744819e-01 -1.339996e-01 -2.384169e-01 -3.491187e-01 4.434889e-01 < Electronic dipole moment: 47 8.835964e-02 4.885109e-02 1.664605e-02 1.023276e-01 2.245878e-01 1.241671e-01 4.231006e-02 2.600910e-01 < Electronic dipole moment: 48 -4.475220e-02 -8.798243e-02 6.074831e-02 1.159052e-01 -1.137488e-01 -2.236291e-01 1.544068e-01 2.946018e-01 < Electronic dipole moment: 49 -2.226801e-02 -1.223824e-02 -8.964510e-03 2.694441e-02 -5.659966e-02 -3.110652e-02 -2.278552e-02 6.848588e-02 < < | from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Transition dipole moment: 0 -> 1 -6.400540e-01 -2.929818e-01 -6.175995e-02 7.066270e-01 -1.626855e+00 -7.446857e-01 -1.569782e-01 1.796067e+00 < Transition dipole moment: 0 -> 2 7.721137e-02 1.176167e-01 1.418935e+00 1.425893e+00 1.962518e-01 2.989520e-01 3.606574e+00 3.624260e+00 < Transition dipole moment: 0 -> 3 3.114098e-01 1.276318e+00 -1.735116e-01 1.325168e+00 7.915250e-01 3.244078e+00 -4.410226e-01 3.368243e+00 < Transition dipole moment: 0 -> 4 9.497044e-02 2.198209e-01 1.478815e-01 2.814419e-01 2.413908e-01 5.587291e-01 3.758773e-01 7.153541e-01 < Transition dipole moment: 0 -> 5 1.048967e-03 6.578462e-02 -9.108403e-02 1.123611e-01 2.666208e-03 1.672078e-01 -2.315126e-01 2.855935e-01 < Transition dipole moment: 0 -> 6 4.900584e-02 1.430289e-02 -9.649647e-01 9.663141e-01 1.245604e-01 3.635432e-02 -2.452696e+00 2.456126e+00 < Transition dipole moment: 0 -> 7 2.441912e-01 -3.814962e-01 -6.113088e-01 7.608332e-01 6.206723e-01 -9.696668e-01 -1.553792e+00 1.933846e+00 < Transition dipole moment: 0 -> 8 9.532879e-01 -1.047424e+00 1.506164e-01 1.424269e+00 2.423017e+00 -2.662288e+00 3.828287e-01 3.620130e+00 < Transition dipole moment: 0 -> 9 1.426150e+00 3.311734e-01 -4.748450e-02 1.464866e+00 3.624912e+00 8.417589e-01 -1.206936e-01 3.723320e+00 < Transition dipole moment: 0 -> 10 1.682476e-04 -6.885925e-02 3.482639e-03 6.894747e-02 4.276429e-04 -1.750228e-01 8.851987e-03 1.752470e-01 < Transition dipole moment: 0 -> 11 -5.413737e-02 4.936624e-01 -4.934529e-02 4.990675e-01 -1.376035e-01 1.254765e+00 -1.254233e-01 1.268503e+00 < Transition dipole moment: 0 -> 12 1.534599e-02 -1.256306e-01 -1.739146e-02 1.277537e-01 3.900564e-02 -3.193211e-01 -4.420468e-02 3.247175e-01 < Transition dipole moment: 0 -> 13 -2.091193e-02 4.809075e-02 2.433686e-01 2.489544e-01 -5.315283e-02 1.222345e-01 6.185814e-01 6.327792e-01 < Transition dipole moment: 0 -> 14 4.077377e-03 3.049688e-02 -9.848838e-03 3.230610e-02 1.036366e-02 7.751536e-02 -2.503325e-02 8.211394e-02 < Transition dipole moment: 0 -> 15 -3.342084e-03 9.167687e-03 1.721328e-02 1.978669e-02 -8.494732e-03 2.330194e-02 4.375181e-02 5.029276e-02 < Transition dipole moment: 0 -> 16 -2.231654e-02 -1.476447e-02 -3.087363e-01 3.098937e-01 -5.672300e-02 -3.752755e-02 -7.847296e-01 7.876715e-01 < Transition dipole moment: 0 -> 17 -6.796796e-02 -3.470947e-01 3.087141e-02 3.550315e-01 -1.727574e-01 -8.822268e-01 7.846730e-02 9.024003e-01 < Transition dipole moment: 0 -> 18 -9.527331e-03 -5.010759e-02 -1.463096e-02 5.306228e-02 -2.421606e-02 -1.273608e-01 -3.718819e-02 1.348709e-01 < Transition dipole moment: 0 -> 19 2.319116e-03 5.685853e-03 -7.751830e-03 9.889291e-03 5.894605e-03 1.445200e-02 -1.970319e-02 2.513608e-02 < Transition dipole moment: 0 -> 20 1.050196e-01 -8.637560e-02 -2.220293e-02 1.377782e-01 2.669331e-01 -2.195449e-01 -5.643423e-02 3.501972e-01 < Transition dipole moment: 0 -> 21 4.088706e-03 4.601403e-03 3.226534e-04 6.163971e-03 1.039246e-02 1.169560e-02 8.201032e-04 1.566725e-02 < Transition dipole moment: 0 -> 22 -6.758914e-03 -1.087058e-03 -5.921263e-03 9.051296e-03 -1.717945e-02 -2.763026e-03 -1.505035e-02 2.300611e-02 < Transition dipole moment: 0 -> 23 -1.144387e-02 8.444055e-04 -1.294501e-03 1.154777e-02 -2.908743e-02 2.146265e-03 -3.290294e-03 2.935151e-02 < Transition dipole moment: 0 -> 24 -2.579466e-03 -3.252884e-04 1.185384e-02 1.213561e-02 -6.556349e-03 -8.268008e-04 3.012946e-02 3.084564e-02 < Transition dipole moment: 0 -> 25 -1.906876e-03 1.860542e-02 -2.413331e-02 3.053219e-02 -4.846796e-03 4.729026e-02 -6.134078e-02 7.760510e-02 < Transition dipole moment: 0 -> 26 -2.008223e-03 -3.532982e-04 1.224161e-02 1.241027e-02 -5.104395e-03 -8.979946e-04 3.111507e-02 3.154376e-02 < Transition dipole moment: 0 -> 27 2.831454e-03 1.888208e-02 -6.954067e-03 2.032017e-02 7.196840e-03 4.799347e-02 -1.767548e-02 5.164872e-02 < Transition dipole moment: 0 -> 28 2.006195e-01 -3.607624e-01 -9.243699e-02 4.230157e-01 5.099239e-01 -9.169667e-01 -2.349514e-01 1.075199e+00 < Transition dipole moment: 0 -> 29 2.019568e-02 -3.102171e-02 2.147913e-01 2.179576e-01 5.133232e-02 -7.884935e-02 5.459450e-01 5.539929e-01 < Transition dipole moment: 0 -> 30 -1.127456e-02 8.527577e-03 -7.078891e-01 7.080302e-01 -2.865707e-02 2.167494e-02 -1.799275e+00 1.799634e+00 < Transition dipole moment: 0 -> 31 -1.622658e-02 3.647969e-03 4.744388e-02 5.027456e-02 -4.124386e-02 9.272214e-03 1.205903e-01 1.277852e-01 < Transition dipole moment: 0 -> 32 -1.149223e-01 -3.516000e-01 -2.390948e-02 3.706769e-01 -2.921035e-01 -8.936781e-01 -6.077185e-02 9.421668e-01 < Transition dipole moment: 0 -> 33 -2.618737e-02 -6.943043e-02 4.301489e-02 8.577088e-02 -6.656167e-02 -1.764746e-01 1.093330e-01 2.180079e-01 < Transition dipole moment: 0 -> 34 7.660644e-04 -5.907424e-02 5.238046e-01 5.271258e-01 1.947142e-03 -1.501518e-01 1.331379e+00 1.339820e+00 < Transition dipole moment: 0 -> 35 3.886744e-02 7.294380e-01 2.198721e-02 7.308036e-01 9.879119e-02 1.854047e+00 5.588594e-02 1.857518e+00 < Transition dipole moment: 0 -> 36 6.171649e-03 -9.242576e-04 -1.956629e-03 6.540023e-03 1.568677e-02 -2.349229e-03 -4.973256e-03 1.662308e-02 < Transition dipole moment: 0 -> 37 8.289888e-03 1.557043e-03 -5.805620e-04 8.454802e-03 2.107080e-02 3.957611e-03 -1.475642e-03 2.148997e-02 < Transition dipole moment: 0 -> 38 -1.195852e-02 6.252219e-03 3.445357e-03 1.392720e-02 -3.039554e-02 1.589156e-02 8.757226e-03 3.539943e-02 < Transition dipole moment: 0 -> 39 -2.027176e-02 5.546224e-03 9.947303e-02 1.016690e-01 -5.152568e-02 1.409710e-02 2.528353e-01 2.584169e-01 < Transition dipole moment: 0 -> 40 -8.150317e-02 8.243138e-02 -5.051205e-03 1.160311e-01 -2.071604e-01 2.095197e-01 -1.283888e-02 2.949217e-01 < Transition dipole moment: 0 -> 41 -1.725424e-02 -2.687071e-02 -4.774481e-03 3.228838e-02 -4.385591e-02 -6.829855e-02 -1.213552e-02 8.206889e-02 < Transition dipole moment: 0 -> 42 8.340545e-01 -1.082609e-02 -7.355974e-04 8.341251e-01 2.119956e+00 -2.751718e-02 -1.869703e-03 2.120135e+00 < Transition dipole moment: 0 -> 43 7.419910e-01 -4.785632e-03 2.920739e-03 7.420122e-01 1.885953e+00 -1.216387e-02 7.423780e-03 1.886007e+00 < Transition dipole moment: 0 -> 44 -2.536728e-02 1.092977e-03 4.688422e-02 5.331814e-02 -6.447721e-02 2.778071e-03 1.191678e-01 1.355212e-01 < Transition dipole moment: 0 -> 45 -9.280534e-02 5.450481e-02 -4.157474e-03 1.077074e-01 -2.358877e-01 1.385374e-01 -1.056725e-02 2.737650e-01 < Transition dipole moment: 0 -> 46 9.920355e-03 -8.279666e-04 -2.568946e-03 1.028098e-02 2.521503e-02 -2.104482e-03 -6.529610e-03 2.613164e-02 < Transition dipole moment: 0 -> 47 4.894090e-02 5.841292e-04 -9.463395e-04 4.895353e-02 1.243954e-01 1.484709e-03 -2.405355e-03 1.244275e-01 < Transition dipole moment: 0 -> 48 7.958037e-01 -1.826545e-03 2.798764e-03 7.958108e-01 2.022732e+00 -4.642616e-03 7.113750e-03 2.022750e+00 < Transition dipole moment: 0 -> 49 -5.626166e-03 6.753032e-03 2.285646e-03 9.081925e-03 -1.430029e-02 1.716450e-02 5.809533e-03 2.308396e-02 < < < ********** DONE: AM1-CIS ********** < < < < ========= Initial conditions < Energies: < | kind | [a.u.] | [eV] | < Core kinetic: 0.000000e+00 0.000000e+00 < Core repulsion: 2.193282e+01 5.968271e+02 < Electronic < (inc. core rep.): -1.216942e+01 -3.311495e+02 < Total: -1.216942e+01 -3.311495e+02 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 0.000000e+00 3.779452e-02 0.000000e+00 0.000000e+00 2.000000e-02 0.000000e+00 < Atom coordinates: 1 C 2.822873e+00 -2.834589e-02 3.779452e-03 1.493800e+00 -1.500000e-02 2.000000e-03 < Atom coordinates: 2 H -6.614042e-01 1.967394e+00 1.889726e-03 -3.500000e-01 1.041100e+00 1.000000e-03 < Atom coordinates: 3 H -6.956082e-01 -9.836025e-01 -1.738548e+00 -3.681000e-01 -5.205000e-01 -9.200000e-01 < Atom coordinates: 4 H -6.991987e-01 -9.841694e-01 1.703777e+00 -3.700000e-01 -5.208000e-01 9.016000e-01 < Atom coordinates: 5 H 3.499584e+00 9.826576e-01 -1.702076e+00 1.851900e+00 5.200000e-01 -9.007000e-01 < Atom coordinates: 6 H 3.458199e+00 9.902165e-01 1.719651e+00 1.830000e+00 5.240000e-01 9.100000e-01 < Atom coordinates: 7 H 3.514891e+00 -1.965504e+00 0.000000e+00 1.860000e+00 -1.040100e+00 0.000000e+00 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.409688e+00 4.008514e-03 9.965583e-04 7.459748e-01 2.121214e-03 5.273559e-04 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04 < < | i-th | atom type | px[a.u.] | py[a.u.] | pz[a.u.] | | px[u] | py[u] | pz[u] | [u] = [(g/Mol)*(angst/fs)] < Atom momenta: 0 C 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 < Atom momenta: 1 C 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 < Atom momenta: 2 H 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 < Atom momenta: 3 H 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 < Atom momenta: 4 H 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 < Atom momenta: 5 H 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 < Atom momenta: 6 H 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 < Atom momenta: 7 H 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 < < < ========== START: MD step 1 < ********** START: AM1-SCF ********** < | RMS density | DIIS error | DIIS on/off | damping on/off | < < < < AM1-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.235266e+00 -3.361357e+01 < Energy of MO: 1 occ -8.656442e-01 -2.355557e+01 < Energy of MO: 2 occ -5.571048e-01 -1.515971e+01 < Energy of MO: 3 occ -5.516919e-01 -1.501242e+01 < Energy of MO: 4 occ -4.786106e-01 -1.302376e+01 < Energy of MO: 5 occ -4.379944e-01 -1.191853e+01 < Energy of MO: 6 occ -4.317727e-01 -1.174923e+01 < Energy of MO: 7 unocc 1.524652e-01 4.148823e+00 < Energy of MO: 8 unocc 1.566483e-01 4.262651e+00 < Energy of MO: 9 unocc 1.686448e-01 4.589094e+00 < Energy of MO: 10 unocc 1.840896e-01 5.009374e+00 < Energy of MO: 11 unocc 1.861109e-01 5.064377e+00 < Energy of MO: 12 unocc 1.890132e-01 5.143352e+00 < Energy of MO: 13 unocc 1.950715e-01 5.308208e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.246035e+01 -3.390662e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.193269e+01 5.968237e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -1.973195e-02 -3.318328e-02 -1.357987e-02 4.092546e-02 -5.015363e-02 -8.434351e-02 -3.451660e-02 1.040222e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 7.951735e-03 -2.185401e-02 5.638061e-04 2.326254e-02 2.021130e-02 -5.554736e-02 1.433053e-03 5.912749e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -2.768369e-02 -1.132927e-02 -1.414368e-02 3.308750e-02 -7.036493e-02 -2.879615e-02 -3.594965e-02 8.410005e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.164411e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.148227e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 7.497969e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 6.945006e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 7.030663e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 7.042916e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 7.029912e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 7.579913e-02 < < ********** DONE: AM1-SCF ********** < < < ********** START: AM1-CIS ********** < ----------- START: Calculation of the CIS matrix ----------- < ----------- DONE: Calculation of the CIS matrix ----------- < < ====== START: Direct-CIS ===== < < ====== DONE: Direct-CIS ===== < < < | i-th | e[a.u.] | e[eV] | dominant eigenvector coefficients (occ. -> vir.) | < Excitation energies: 1 2.909248e-01 7.916530e+00 7.073931e-01 (6 -> 7) < Excitation energies: 2 3.076085e-01 8.370520e+00 6.074108e-01 (6 -> 11) < Excitation energies: 3 3.114667e-01 8.475508e+00 5.188111e-01 (5 -> 11) < Excitation energies: 4 3.126522e-01 8.507768e+00 6.431621e-01 (6 -> 12) < Excitation energies: 5 3.178997e-01 8.650560e+00 5.942106e-01 (5 -> 13) < Excitation energies: 6 3.183323e-01 8.662332e+00 7.450441e-01 (6 -> 8) < Excitation energies: 7 3.240369e-01 8.817563e+00 6.159964e-01 (6 -> 9) < Excitation energies: 8 3.258226e-01 8.866155e+00 7.430692e-01 (5 -> 9) < Excitation energies: 9 3.279786e-01 8.924822e+00 5.157413e-01 (4 -> 11) < Excitation energies: 10 3.316407e-01 9.024475e+00 5.460444e-01 (5 -> 13) < Excitation energies: 11 3.426855e-01 9.325022e+00 -4.964818e-01 (5 -> 8) < Excitation energies: 12 3.447262e-01 9.380551e+00 5.709542e-01 (5 -> 10) < Excitation energies: 13 3.472158e-01 9.448300e+00 -4.826733e-01 (4 -> 7) < Excitation energies: 14 3.617839e-01 9.844721e+00 6.475738e-01 (5 -> 12) < Excitation energies: 15 3.643230e-01 9.913813e+00 8.032782e-01 (6 -> 13) < Excitation energies: 16 3.679814e-01 1.001336e+01 8.140774e-01 (4 -> 7) < Excitation energies: 17 3.757865e-01 1.022575e+01 7.784503e-01 (4 -> 8) < Excitation energies: 18 3.784485e-01 1.029819e+01 8.945204e-01 (4 -> 10) < Excitation energies: 19 3.823106e-01 1.040328e+01 -7.314736e-01 (4 -> 12) < Excitation energies: 20 3.928222e-01 1.068932e+01 -7.013124e-01 (4 -> 9) < Excitation energies: 21 4.089585e-01 1.112842e+01 8.027076e-01 (4 -> 13) < Excitation energies: 22 4.275101e-01 1.163324e+01 7.182720e-01 (3 -> 9) < Excitation energies: 23 4.326323e-01 1.177262e+01 7.218398e-01 (2 -> 9) < Excitation energies: 24 4.607643e-01 1.253813e+01 9.191027e-01 (3 -> 7) < Excitation energies: 25 4.644930e-01 1.263960e+01 7.505426e-01 (3 -> 8) < Excitation energies: 26 4.662976e-01 1.268871e+01 7.811063e-01 (2 -> 7) < Excitation energies: 27 4.715059e-01 1.283043e+01 8.794277e-01 (2 -> 8) < Excitation energies: 28 4.831753e-01 1.314797e+01 8.568773e-01 (3 -> 10) < Excitation energies: 29 4.870545e-01 1.325353e+01 6.562122e-01 (3 -> 12) < Excitation energies: 30 4.898189e-01 1.332876e+01 7.119936e-01 (2 -> 10) < Excitation energies: 31 4.946665e-01 1.346067e+01 5.871791e-01 (3 -> 11) < Excitation energies: 32 4.949257e-01 1.346772e+01 6.735995e-01 (2 -> 12) < Excitation energies: 33 5.002911e-01 1.361372e+01 5.510830e-01 (2 -> 11) < Excitation energies: 34 5.062152e-01 1.377493e+01 9.110871e-01 (3 -> 13) < Excitation energies: 35 5.094154e-01 1.386201e+01 7.971633e-01 (2 -> 13) < Excitation energies: 36 7.535639e-01 2.050568e+01 9.839454e-01 (1 -> 7) < Excitation energies: 37 7.563157e-01 2.058056e+01 9.756676e-01 (1 -> 8) < Excitation energies: 38 7.648967e-01 2.081407e+01 8.708009e-01 (1 -> 9) < Excitation energies: 39 7.832985e-01 2.131481e+01 9.180361e-01 (1 -> 10) < Excitation energies: 40 7.868443e-01 2.141130e+01 -6.447598e-01 (1 -> 12) < Excitation energies: 41 7.887782e-01 2.146392e+01 5.923024e-01 (1 -> 12) < Excitation energies: 42 8.042292e-01 2.188436e+01 8.842711e-01 (1 -> 13) < Excitation energies: 43 1.073248e+00 2.920481e+01 7.703843e-01 (0 -> 9) < Excitation energies: 44 1.118286e+00 3.043035e+01 9.864491e-01 (0 -> 7) < Excitation energies: 45 1.122710e+00 3.055074e+01 9.483466e-01 (0 -> 8) < Excitation energies: 46 1.142691e+00 3.109446e+01 9.230426e-01 (0 -> 10) < Excitation energies: 47 1.147479e+00 3.122476e+01 -7.913496e-01 (0 -> 12) < Excitation energies: 48 1.151906e+00 3.134521e+01 6.449344e-01 (0 -> 11) < Excitation energies: 49 1.165992e+00 3.172850e+01 9.140126e-01 (0 -> 13) < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total dipole moment: 0 -1.973195e-02 -3.318328e-02 -1.357987e-02 4.092546e-02 -5.015363e-02 -8.434351e-02 -3.451660e-02 1.040222e-01 < Total dipole moment: 1 -1.776019e-02 -3.356072e-02 -2.195815e-02 4.386236e-02 -4.514190e-02 -8.530286e-02 -5.581205e-02 1.114870e-01 < Total dipole moment: 2 -3.230951e-02 -8.476606e-02 5.262477e-02 1.048740e-01 -8.212260e-02 -2.154539e-01 1.337588e-01 2.665632e-01 < Total dipole moment: 3 -5.272480e-02 -6.055284e-02 2.536442e-02 8.420157e-02 -1.340131e-01 -1.539100e-01 6.446994e-02 2.140191e-01 < Total dipole moment: 4 9.403490e-02 4.027448e-02 -1.055338e-02 1.028395e-01 2.390129e-01 1.023675e-01 -2.682402e-02 2.613921e-01 < Total dipole moment: 5 -1.596950e-02 -2.851467e-02 -2.961833e-02 4.410620e-02 -4.059043e-02 -7.247708e-02 -7.528231e-02 1.121068e-01 < Total dipole moment: 6 6.063203e-02 -1.707782e-02 -5.043334e-04 6.299325e-02 1.541113e-01 -4.340749e-02 -1.281888e-03 1.601129e-01 < Total dipole moment: 7 -9.539586e-03 -3.140603e-02 -1.324356e-02 3.539399e-02 -2.424721e-02 -7.982618e-02 -3.366179e-02 8.996257e-02 < Total dipole moment: 8 -2.717875e-02 -4.351611e-02 1.019711e-02 5.230982e-02 -6.908151e-02 -1.106069e-01 2.591847e-02 1.329583e-01 < Total dipole moment: 9 -4.066755e-02 -6.912836e-02 3.146555e-02 8.615486e-02 -1.033666e-01 -1.757068e-01 7.997747e-02 2.189839e-01 < Total dipole moment: 10 8.059242e-03 5.571173e-03 -2.276678e-02 2.478539e-02 2.048455e-02 1.416051e-02 -5.786738e-02 6.299818e-02 < Total dipole moment: 11 -3.904680e-02 -5.424504e-02 -3.885999e-05 6.683695e-02 -9.924708e-02 -1.378772e-01 -9.877227e-05 1.698826e-01 < Total dipole moment: 12 1.425986e-03 -2.921219e-02 -2.598915e-02 3.912571e-02 3.624495e-03 -7.424999e-02 -6.605785e-02 9.944766e-02 < Total dipole moment: 13 -1.234717e-02 -3.424463e-02 -2.688735e-03 3.650173e-02 -3.138338e-02 -8.704118e-02 -6.834083e-03 9.277817e-02 < Total dipole moment: 14 7.457383e-02 4.367770e-02 -3.596472e-02 9.360800e-02 1.895478e-01 1.110177e-01 -9.141321e-02 2.379279e-01 < Total dipole moment: 15 9.145896e-03 -1.349435e-02 -1.420982e-02 2.162554e-02 2.324655e-02 -3.429923e-02 -3.611777e-02 5.496665e-02 < Total dipole moment: 16 -6.696138e-02 -5.951864e-02 -7.422947e-03 8.989658e-02 -1.701989e-01 -1.512813e-01 -1.886725e-02 2.284944e-01 < Total dipole moment: 17 -2.586399e-02 -5.427327e-02 -2.802841e-04 6.012165e-02 -6.573971e-02 -1.379489e-01 -7.124113e-04 1.528140e-01 < Total dipole moment: 18 -4.874928e-02 -8.038179e-02 -1.300472e-01 1.604681e-01 -1.239083e-01 -2.043102e-01 -3.305471e-01 4.078692e-01 < Total dipole moment: 19 7.471359e-02 5.463753e-02 3.075439e-03 9.261122e-02 1.899031e-01 1.388748e-01 7.816987e-03 2.353943e-01 < Total dipole moment: 20 -3.001657e-02 -6.506019e-02 2.991746e-02 7.764585e-02 -7.629453e-02 -1.653665e-01 7.604261e-02 1.973561e-01 < Total dipole moment: 21 9.286572e-03 1.769179e-02 -1.792478e-02 2.684283e-02 2.360412e-02 4.496805e-02 -4.556027e-02 6.822769e-02 < Total dipole moment: 22 -1.049305e-01 -9.055641e-02 3.453982e-02 1.428421e-01 -2.667068e-01 -2.301715e-01 8.779149e-02 3.630686e-01 < Total dipole moment: 23 -2.608786e-02 -5.155882e-02 1.993651e-02 6.112572e-02 -6.630874e-02 -1.310495e-01 5.067357e-02 1.553661e-01 < Total dipole moment: 24 -1.360930e-01 -6.911284e-02 -4.661143e-02 1.595948e-01 -3.459139e-01 -1.756673e-01 -1.184745e-01 4.056497e-01 < Total dipole moment: 25 -6.025616e-02 -4.672452e-02 -2.325498e-02 7.971687e-02 -1.531559e-01 -1.187619e-01 -5.910828e-02 2.026201e-01 < Total dipole moment: 26 -7.254649e-02 -4.181982e-02 -4.586236e-02 9.547380e-02 -1.843948e-01 -1.062954e-01 -1.165705e-01 2.426702e-01 < Total dipole moment: 27 -7.358568e-03 -2.606842e-02 -2.243879e-02 3.517400e-02 -1.870362e-02 -6.625932e-02 -5.703372e-02 8.940340e-02 < Total dipole moment: 28 -9.566639e-02 -8.271429e-02 -1.202525e-01 1.745118e-01 -2.431598e-01 -2.102388e-01 -3.056514e-01 4.435649e-01 < Total dipole moment: 29 9.213526e-03 1.151121e-02 -3.514663e-02 3.811408e-02 2.341845e-02 2.925857e-02 -8.933385e-02 9.687634e-02 < Total dipole moment: 30 -1.172146e-02 -2.365107e-02 -7.904437e-02 8.333534e-02 -2.979298e-02 -6.011504e-02 -2.009108e-01 2.118173e-01 < Total dipole moment: 31 -8.263842e-02 -7.620118e-02 5.079100e-02 1.233509e-01 -2.100459e-01 -1.936841e-01 1.290979e-01 3.135269e-01 < Total dipole moment: 32 4.768922e-02 3.810796e-02 -9.889179e-04 6.105290e-02 1.212139e-01 9.686079e-02 -2.513579e-03 1.551810e-01 < Total dipole moment: 33 -2.809112e-02 -3.851584e-02 2.913791e-02 5.587127e-02 -7.140051e-02 -9.789753e-02 7.406119e-02 1.420106e-01 < Total dipole moment: 34 -9.837494e-02 -3.811801e-02 -4.351777e-03 1.055914e-01 -2.500442e-01 -9.688634e-02 -1.106112e-02 2.683867e-01 < Total dipole moment: 35 -2.613113e-04 1.918379e-02 -1.335495e-02 2.337607e-02 -6.641873e-04 4.876034e-02 -3.394489e-02 5.941605e-02 < Total dipole moment: 36 -6.616698e-02 -5.900113e-02 -4.481879e-02 9.933744e-02 -1.681797e-01 -1.499660e-01 -1.139180e-01 2.524906e-01 < Total dipole moment: 37 7.243871e-03 -5.929377e-02 -1.894150e-02 6.266582e-02 1.841209e-02 -1.507098e-01 -4.814449e-02 1.592807e-01 < Total dipole moment: 38 5.865111e-03 -6.625269e-02 1.227837e-02 6.763562e-02 1.490763e-02 -1.683976e-01 3.120851e-02 1.719126e-01 < Total dipole moment: 39 -2.143849e-02 -8.443453e-02 -1.430071e-01 1.674510e-01 -5.449123e-02 -2.146112e-01 -3.634879e-01 4.256181e-01 < Total dipole moment: 40 4.480437e-02 -1.305746e-02 3.764926e-02 5.996162e-02 1.138814e-01 -3.318875e-02 9.569490e-02 1.524073e-01 < Total dipole moment: 41 3.494621e-02 -3.021743e-02 4.312537e-02 6.319912e-02 8.882443e-02 -7.680506e-02 1.096138e-01 1.606362e-01 < Total dipole moment: 42 1.942160e-02 3.156645e-03 -1.527601e-02 2.491023e-02 4.936479e-02 8.023393e-03 -3.882775e-02 6.331549e-02 < Total dipole moment: 43 -6.191674e-02 -9.196467e-02 1.398462e-02 1.117441e-01 -1.573767e-01 -2.337509e-01 3.554537e-02 2.840253e-01 < Total dipole moment: 44 -1.236976e-01 -7.722344e-02 -5.359361e-02 1.553603e-01 -3.144080e-01 -1.962824e-01 -1.362214e-01 3.948867e-01 < Total dipole moment: 45 -4.760447e-02 -7.619067e-02 -2.889063e-02 9.437093e-02 -1.209985e-01 -1.936574e-01 -7.343267e-02 2.398670e-01 < Total dipole moment: 46 -8.040411e-02 -1.051293e-01 -1.515025e-01 2.011715e-01 -2.043669e-01 -2.672120e-01 -3.850810e-01 5.113271e-01 < Total dipole moment: 47 6.070895e-02 3.755279e-02 2.483776e-03 7.142799e-02 1.543068e-01 9.544969e-02 6.313131e-03 1.815519e-01 < Total dipole moment: 48 -7.242923e-02 -9.931447e-02 4.661237e-02 1.314613e-01 -1.840968e-01 -2.524323e-01 1.184768e-01 3.341413e-01 < Total dipole moment: 49 -4.993527e-02 -2.355552e-02 -2.310872e-02 5.985321e-02 -1.269228e-01 -5.987218e-02 -5.873653e-02 1.521317e-01 < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic dipole moment: 0 7.951735e-03 -2.185401e-02 5.638061e-04 2.326254e-02 2.021130e-02 -5.554736e-02 1.433053e-03 5.912749e-02 < Electronic dipole moment: 1 9.923500e-03 -2.223145e-02 -7.814467e-03 2.556910e-02 2.522303e-02 -5.650672e-02 -1.986240e-02 6.499019e-02 < Electronic dipole moment: 2 -4.625823e-03 -7.343679e-02 6.676845e-02 9.935988e-02 -1.175767e-02 -1.866577e-01 1.697085e-01 2.525477e-01 < Electronic dipole moment: 3 -2.504112e-02 -4.922356e-02 3.950810e-02 6.790366e-02 -6.364818e-02 -1.251138e-01 1.004196e-01 1.725939e-01 < Electronic dipole moment: 4 1.217186e-01 5.160376e-02 3.590301e-03 1.322545e-01 3.093779e-01 1.311637e-01 9.125637e-03 3.361575e-01 < Electronic dipole moment: 5 1.171418e-02 -1.718540e-02 -1.547465e-02 2.592344e-02 2.977449e-02 -4.368094e-02 -3.933265e-02 6.589084e-02 < Electronic dipole moment: 6 8.831571e-02 -5.748542e-03 1.363935e-02 8.954743e-02 2.244762e-01 -1.461134e-02 3.466776e-02 2.276069e-01 < Electronic dipole moment: 7 1.814410e-02 -2.007676e-02 9.001141e-04 2.707572e-02 4.611771e-02 -5.103004e-02 2.287862e-03 6.881964e-02 < Electronic dipole moment: 8 5.049330e-04 -3.218684e-02 2.434079e-02 4.035742e-02 1.283412e-03 -8.181080e-02 6.186812e-02 1.025784e-01 < Electronic dipole moment: 9 -1.298386e-02 -5.779908e-02 4.560923e-02 7.476307e-02 -3.300169e-02 -1.469106e-01 1.159271e-01 1.900288e-01 < Electronic dipole moment: 10 3.574293e-02 1.690045e-02 -8.623097e-03 4.046653e-02 9.084948e-02 4.295666e-02 -2.191773e-02 1.028557e-01 < Electronic dipole moment: 11 -1.136311e-02 -4.291576e-02 1.410482e-02 4.658142e-02 -2.888215e-02 -1.090810e-01 3.585088e-02 1.183982e-01 < Electronic dipole moment: 12 2.910967e-02 -1.788291e-02 -1.184547e-02 3.615919e-02 7.398942e-02 -4.545384e-02 -3.010820e-02 9.190751e-02 < Electronic dipole moment: 13 1.533652e-02 -2.291535e-02 1.145494e-02 2.985863e-02 3.898154e-02 -5.824503e-02 2.911557e-02 7.589309e-02 < Electronic dipole moment: 14 1.022575e-01 5.500698e-02 -2.182104e-02 1.181462e-01 2.599127e-01 1.398138e-01 -5.546356e-02 3.002977e-01 < Electronic dipole moment: 15 3.682958e-02 -2.165080e-03 -6.614195e-05 3.689322e-02 9.361148e-02 -5.503085e-03 -1.681161e-04 9.377324e-02 < Electronic dipole moment: 16 -3.927770e-02 -4.818937e-02 6.720732e-03 6.253096e-02 -9.983397e-02 -1.224852e-01 1.708240e-02 1.589379e-01 < Electronic dipole moment: 17 1.819698e-03 -4.294400e-02 1.386339e-02 4.516295e-02 4.625212e-03 -1.091528e-01 3.523724e-02 1.147928e-01 < Electronic dipole moment: 18 -2.106559e-02 -6.905252e-02 -1.159035e-01 1.365490e-01 -5.354340e-02 -1.755140e-01 -2.945974e-01 3.470731e-01 < Electronic dipole moment: 19 1.023973e-01 6.596680e-02 1.721912e-02 1.230176e-01 2.602680e-01 1.676709e-01 4.376664e-02 3.126795e-01 < Electronic dipole moment: 20 -2.332884e-03 -5.373092e-02 4.406114e-02 6.952581e-02 -5.929602e-03 -1.365704e-01 1.119923e-01 1.767170e-01 < Electronic dipole moment: 21 3.697026e-02 2.902106e-02 -3.781106e-03 4.715208e-02 9.396904e-02 7.376420e-02 -9.610615e-03 1.198487e-01 < Electronic dipole moment: 22 -7.724684e-02 -7.922714e-02 4.868350e-02 1.208888e-01 -1.963419e-01 -2.013753e-01 1.237411e-01 3.072687e-01 < Electronic dipole moment: 23 1.595825e-03 -4.022955e-02 3.408019e-02 5.274867e-02 4.056183e-03 -1.022533e-01 8.662322e-02 1.340738e-01 < Electronic dipole moment: 24 -1.084093e-01 -5.778356e-02 -3.246775e-02 1.270656e-01 -2.755490e-01 -1.468712e-01 -8.252480e-02 3.229686e-01 < Electronic dipole moment: 25 -3.257248e-02 -3.539525e-02 -9.111305e-03 4.895718e-02 -8.279099e-02 -8.996576e-02 -2.315863e-02 1.244368e-01 < Electronic dipole moment: 26 -4.486280e-02 -3.049054e-02 -3.171868e-02 6.283645e-02 -1.140299e-01 -7.749924e-02 -8.062087e-02 1.597143e-01 < Electronic dipole moment: 27 2.032512e-02 -1.473914e-02 -8.295110e-03 2.644167e-02 5.166131e-02 -3.746318e-02 -2.108407e-02 6.720802e-02 < Electronic dipole moment: 28 -6.798270e-02 -7.138501e-02 -1.061088e-01 1.448328e-01 -1.727948e-01 -1.814426e-01 -2.697018e-01 3.681284e-01 < Electronic dipole moment: 29 3.689721e-02 2.284048e-02 -2.100295e-02 4.821012e-02 9.378338e-02 5.805472e-02 -5.338420e-02 1.225379e-01 < Electronic dipole moment: 30 1.596223e-02 -1.232180e-02 -6.490069e-02 6.796116e-02 4.057195e-02 -3.131890e-02 -1.649611e-01 1.727401e-01 < Electronic dipole moment: 31 -5.495473e-02 -6.487190e-02 6.493468e-02 1.069808e-01 -1.396810e-01 -1.648880e-01 1.650475e-01 2.719182e-01 < Electronic dipole moment: 32 7.537291e-02 4.943723e-02 1.315476e-02 9.109425e-02 1.915789e-01 1.256569e-01 3.343607e-02 2.315385e-01 < Electronic dipole moment: 33 -4.074304e-04 -2.718657e-02 4.328159e-02 5.111332e-02 -1.035585e-03 -6.910139e-02 1.100108e-01 1.299171e-01 < Electronic dipole moment: 34 -7.069125e-02 -2.678874e-02 9.791901e-03 7.622841e-02 -1.796793e-01 -6.809020e-02 2.488854e-02 1.937533e-01 < Electronic dipole moment: 35 2.742237e-02 3.051306e-02 7.887329e-04 4.103237e-02 6.970074e-02 7.755648e-02 2.004760e-03 1.042939e-01 < Electronic dipole moment: 36 -3.848329e-02 -4.767186e-02 -3.067511e-02 6.851666e-02 -9.781479e-02 -1.211698e-01 -7.796836e-02 1.741520e-01 < Electronic dipole moment: 37 3.492756e-02 -4.796449e-02 -4.797816e-03 5.952769e-02 8.877701e-02 -1.219136e-01 -1.219484e-02 1.513043e-01 < Electronic dipole moment: 38 3.354880e-02 -5.492342e-02 2.642205e-02 6.957175e-02 8.527255e-02 -1.396014e-01 6.715816e-02 1.768338e-01 < Electronic dipole moment: 39 6.245191e-03 -7.310526e-02 -1.288635e-01 1.482875e-01 1.587370e-02 -1.858151e-01 -3.275383e-01 3.769092e-01 < Electronic dipole moment: 40 7.248806e-02 -1.728182e-03 5.179294e-02 8.910675e-02 1.842463e-01 -4.392601e-03 1.316446e-01 2.264868e-01 < Electronic dipole moment: 41 6.262990e-02 -1.888816e-02 5.726905e-02 8.694257e-02 1.591894e-01 -4.800891e-02 1.455634e-01 2.209860e-01 < Electronic dipole moment: 42 4.710529e-02 1.448592e-02 -1.132332e-03 4.929535e-02 1.197297e-01 3.681954e-02 -2.878102e-03 1.252963e-01 < Electronic dipole moment: 43 -3.423305e-02 -8.063539e-02 2.812830e-02 9.200636e-02 -8.701176e-02 -2.049548e-01 7.149503e-02 2.338569e-01 < Electronic dipole moment: 44 -9.601393e-02 -6.589417e-02 -3.944993e-02 1.229513e-01 -2.440431e-01 -1.674863e-01 -1.002717e-01 3.125110e-01 < Electronic dipole moment: 45 -1.992079e-02 -6.486139e-02 -1.474695e-02 6.943566e-02 -5.063360e-02 -1.648613e-01 -3.748302e-02 1.764879e-01 < Electronic dipole moment: 46 -5.272042e-02 -9.379998e-02 -1.373588e-01 1.744859e-01 -1.340020e-01 -2.384158e-01 -3.491314e-01 4.434990e-01 < Electronic dipole moment: 47 8.839264e-02 4.888206e-02 1.662745e-02 1.023679e-01 2.246717e-01 1.242458e-01 4.226278e-02 2.601933e-01 < Electronic dipole moment: 48 -4.474554e-02 -8.798520e-02 6.075604e-02 1.159088e-01 -1.137318e-01 -2.236361e-01 1.544265e-01 2.946109e-01 < Electronic dipole moment: 49 -2.225159e-02 -1.222625e-02 -8.965045e-03 2.692557e-02 -5.655790e-02 -3.107603e-02 -2.278688e-02 6.843798e-02 < < | from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Transition dipole moment: 0 -> 1 -6.401299e-01 -2.929499e-01 -6.175113e-02 7.066818e-01 -1.627048e+00 -7.446045e-01 -1.569558e-01 1.796206e+00 < Transition dipole moment: 0 -> 2 7.716439e-02 1.176130e-01 1.419108e+00 1.426063e+00 1.961323e-01 2.989424e-01 3.607013e+00 3.624690e+00 < Transition dipole moment: 0 -> 3 3.112063e-01 1.276511e+00 -1.735378e-01 1.325310e+00 7.910077e-01 3.244568e+00 -4.410891e-01 3.368602e+00 < Transition dipole moment: 0 -> 4 9.495388e-02 2.200107e-01 1.480542e-01 2.816753e-01 2.413487e-01 5.592115e-01 3.763163e-01 7.159474e-01 < Transition dipole moment: 0 -> 5 1.034968e-03 6.575988e-02 -9.075252e-02 1.120779e-01 2.630628e-03 1.671450e-01 -2.306699e-01 2.848736e-01 < Transition dipole moment: 0 -> 6 4.898917e-02 1.435253e-02 -9.646272e-01 9.659770e-01 1.245181e-01 3.648050e-02 -2.451838e+00 2.455269e+00 < Transition dipole moment: 0 -> 7 2.436936e-01 -3.809627e-01 -6.115430e-01 7.605945e-01 6.194074e-01 -9.683107e-01 -1.554388e+00 1.933239e+00 < Transition dipole moment: 0 -> 8 9.521720e-01 -1.047705e+00 1.504152e-01 1.423707e+00 2.420180e+00 -2.663001e+00 3.823174e-01 3.618703e+00 < Transition dipole moment: 0 -> 9 1.427014e+00 3.302498e-01 -4.739407e-02 1.465497e+00 3.627109e+00 8.394114e-01 -1.204637e-01 3.724922e+00 < Transition dipole moment: 0 -> 10 1.792338e-04 -6.882499e-02 3.475501e-03 6.891292e-02 4.555670e-04 -1.749357e-01 8.833845e-03 1.751592e-01 < Transition dipole moment: 0 -> 11 -5.417606e-02 4.936267e-01 -4.934748e-02 4.990366e-01 -1.377018e-01 1.254674e+00 -1.254288e-01 1.268425e+00 < Transition dipole moment: 0 -> 12 1.535774e-02 -1.256363e-01 -1.739739e-02 1.277615e-01 3.903548e-02 -3.193357e-01 -4.421978e-02 3.247375e-01 < Transition dipole moment: 0 -> 13 -2.092582e-02 4.809696e-02 2.433399e-01 2.489288e-01 -5.318815e-02 1.222503e-01 6.185085e-01 6.327139e-01 < Transition dipole moment: 0 -> 14 4.077222e-03 3.048227e-02 -9.843869e-03 3.229078e-02 1.036327e-02 7.747823e-02 -2.502063e-02 8.207499e-02 < Transition dipole moment: 0 -> 15 -3.342615e-03 9.165994e-03 1.720088e-02 1.977520e-02 -8.496082e-03 2.329764e-02 4.372028e-02 5.026357e-02 < Transition dipole moment: 0 -> 16 -2.231789e-02 -1.476656e-02 -3.088020e-01 3.099594e-01 -5.672644e-02 -3.753286e-02 -7.848966e-01 7.878384e-01 < Transition dipole moment: 0 -> 17 -6.797693e-02 -3.471580e-01 3.087155e-02 3.550952e-01 -1.727802e-01 -8.823877e-01 7.846766e-02 9.025620e-01 < Transition dipole moment: 0 -> 18 -9.521141e-03 -5.007546e-02 -1.463069e-02 5.303076e-02 -2.420033e-02 -1.272792e-01 -3.718752e-02 1.347908e-01 < Transition dipole moment: 0 -> 19 2.317688e-03 5.690626e-03 -7.753014e-03 9.892630e-03 5.890978e-03 1.446413e-02 -1.970620e-02 2.514456e-02 < Transition dipole moment: 0 -> 20 1.050038e-01 -8.636483e-02 -2.220228e-02 1.377593e-01 2.668931e-01 -2.195175e-01 -5.643258e-02 3.501493e-01 < Transition dipole moment: 0 -> 21 4.086002e-03 4.600984e-03 3.227755e-04 6.161871e-03 1.038558e-02 1.169454e-02 8.204137e-04 1.566192e-02 < Transition dipole moment: 0 -> 22 -6.759342e-03 -1.087278e-03 -5.920763e-03 9.051315e-03 -1.718054e-02 -2.763585e-03 -1.504908e-02 2.300615e-02 < Transition dipole moment: 0 -> 23 -1.144509e-02 8.449389e-04 -1.294735e-03 1.154904e-02 -2.909053e-02 2.147621e-03 -3.290889e-03 2.935475e-02 < Transition dipole moment: 0 -> 24 -2.576324e-03 -3.273641e-04 1.185188e-02 1.213308e-02 -6.548364e-03 -8.320766e-04 3.012448e-02 3.083922e-02 < Transition dipole moment: 0 -> 25 -1.906581e-03 1.860537e-02 -2.413211e-02 3.053119e-02 -4.846046e-03 4.729015e-02 -6.133771e-02 7.760256e-02 < Transition dipole moment: 0 -> 26 -2.008159e-03 -3.554138e-04 1.223550e-02 1.240429e-02 -5.104232e-03 -9.033718e-04 3.109954e-02 3.152857e-02 < Transition dipole moment: 0 -> 27 2.833698e-03 1.887461e-02 -6.952116e-03 2.031287e-02 7.202544e-03 4.797450e-02 -1.767052e-02 5.163019e-02 < Transition dipole moment: 0 -> 28 2.006177e-01 -3.607689e-01 -9.243246e-02 4.230194e-01 5.099195e-01 -9.169833e-01 -2.349399e-01 1.075208e+00 < Transition dipole moment: 0 -> 29 2.019499e-02 -3.102040e-02 2.147516e-01 2.179182e-01 5.133055e-02 -7.884600e-02 5.458443e-01 5.538930e-01 < Transition dipole moment: 0 -> 30 -1.127425e-02 8.525602e-03 -7.079134e-01 7.080545e-01 -2.865629e-02 2.166992e-02 -1.799337e+00 1.799695e+00 < Transition dipole moment: 0 -> 31 -1.619499e-02 3.741341e-03 4.742076e-02 5.024942e-02 -4.116357e-02 9.509541e-03 1.205316e-01 1.277213e-01 < Transition dipole moment: 0 -> 32 -1.149271e-01 -3.516465e-01 -2.388814e-02 3.707212e-01 -2.921157e-01 -8.937965e-01 -6.071761e-02 9.422794e-01 < Transition dipole moment: 0 -> 33 -2.618360e-02 -6.941617e-02 4.300672e-02 8.575408e-02 -6.655209e-02 -1.764383e-01 1.093122e-01 2.179652e-01 < Transition dipole moment: 0 -> 34 7.654032e-04 -5.908720e-02 5.238075e-01 5.271302e-01 1.945461e-03 -1.501847e-01 1.331386e+00 1.339831e+00 < Transition dipole moment: 0 -> 35 3.886278e-02 7.294279e-01 2.199567e-02 7.307935e-01 9.877936e-02 1.854021e+00 5.590743e-02 1.857492e+00 < Transition dipole moment: 0 -> 36 6.171045e-03 -9.241702e-04 -1.953657e-03 6.538552e-03 1.568523e-02 -2.349007e-03 -4.965701e-03 1.661934e-02 < Transition dipole moment: 0 -> 37 8.289905e-03 1.558121e-03 -5.811597e-04 8.455058e-03 2.107084e-02 3.960349e-03 -1.477161e-03 2.149062e-02 < Transition dipole moment: 0 -> 38 -1.195490e-02 6.250971e-03 3.444672e-03 1.392336e-02 -3.038634e-02 1.588839e-02 8.755485e-03 3.538967e-02 < Transition dipole moment: 0 -> 39 -2.027025e-02 5.545523e-03 9.946594e-02 1.016617e-01 -5.152186e-02 1.409532e-02 2.528173e-01 2.583984e-01 < Transition dipole moment: 0 -> 40 -8.148966e-02 8.242127e-02 -5.051776e-03 1.160144e-01 -2.071261e-01 2.094940e-01 -1.284034e-02 2.948794e-01 < Transition dipole moment: 0 -> 41 -1.723190e-02 -2.688134e-02 -4.775232e-03 3.228541e-02 -4.379913e-02 -6.832555e-02 -1.213743e-02 8.206134e-02 < Transition dipole moment: 0 -> 42 8.340481e-01 -1.082416e-02 -7.351976e-04 8.341187e-01 2.119939e+00 -2.751228e-02 -1.868686e-03 2.120119e+00 < Transition dipole moment: 0 -> 43 7.419896e-01 -4.785395e-03 2.920768e-03 7.420107e-01 1.885950e+00 -1.216326e-02 7.423854e-03 1.886004e+00 < Transition dipole moment: 0 -> 44 -2.536515e-02 1.092614e-03 4.688362e-02 5.331659e-02 -6.447180e-02 2.777149e-03 1.191663e-01 1.355173e-01 < Transition dipole moment: 0 -> 45 -9.279216e-02 5.450295e-02 -4.157132e-03 1.076951e-01 -2.358542e-01 1.385327e-01 -1.056638e-02 2.737337e-01 < Transition dipole moment: 0 -> 46 9.919452e-03 -8.278031e-04 -2.567960e-03 1.027984e-02 2.521274e-02 -2.104066e-03 -6.527105e-03 2.612876e-02 < Transition dipole moment: 0 -> 47 4.892161e-02 5.852725e-04 -9.462084e-04 4.893426e-02 1.243464e-01 1.487615e-03 -2.405022e-03 1.243785e-01 < Transition dipole moment: 0 -> 48 7.957965e-01 -1.826851e-03 2.798816e-03 7.958035e-01 2.022713e+00 -4.643392e-03 7.113881e-03 2.022731e+00 < Transition dipole moment: 0 -> 49 -5.630832e-03 6.751657e-03 2.284936e-03 9.083616e-03 -1.431215e-02 1.716100e-02 5.807728e-03 2.308825e-02 < < < ********** DONE: AM1-CIS ********** < < < Energies: < | kind | [a.u.] | [eV] | < Core kinetic: 5.923432e-06 1.611861e-04 < Core repulsion: 2.193269e+01 5.968237e+02 < Electronic < (inc. core rep.): -1.216943e+01 -3.311496e+02 < Total: -1.216942e+01 -3.311495e+02 < Error: 2.983714e-07 8.119164e-06 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 7.725357e-06 3.779300e-02 -7.257540e-08 4.088083e-06 1.999920e-02 -3.840525e-08 < Atom coordinates: 1 C 2.822865e+00 -2.834517e-02 3.779434e-03 1.493796e+00 -1.499962e-02 1.999990e-03 < Atom coordinates: 2 H -6.614244e-01 1.967427e+00 1.888757e-03 -3.500107e-01 1.041118e+00 9.994873e-04 < Atom coordinates: 3 H -6.956223e-01 -9.836108e-01 -1.738560e+00 -3.681075e-01 -5.205044e-01 -9.200061e-01 < Atom coordinates: 4 H -6.992152e-01 -9.841804e-01 1.703791e+00 -3.700087e-01 -5.208058e-01 9.016072e-01 < Atom coordinates: 5 H 3.499603e+00 9.826693e-01 -1.702096e+00 1.851910e+00 5.200062e-01 -9.007102e-01 < Atom coordinates: 6 H 3.458218e+00 9.902287e-01 1.719670e+00 1.830010e+00 5.240064e-01 9.100103e-01 < Atom coordinates: 7 H 3.514908e+00 -1.965532e+00 -2.329009e-07 1.860009e+00 -1.040115e+00 -1.232459e-07 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.409688e+00 4.008514e-03 9.965583e-04 7.459748e-01 2.121214e-03 5.273559e-04 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04 < < | i-th | atom type | px[a.u.] | py[a.u.] | pz[a.u.] | | px[u] | py[u] | pz[u] | [u] = [(g/Mol)*(angst/fs)] < Atom momenta: 0 C 1.963514e-03 -3.858890e-04 -1.844700e-05 1.636072e-01 -3.215370e-02 -1.537072e-03 < Atom momenta: 1 C -2.067057e-03 1.834118e-04 -4.736438e-06 -1.722348e-01 1.528255e-02 -3.946575e-04 < Atom momenta: 2 H -4.307957e-04 7.074282e-04 -2.065751e-05 -3.589549e-02 5.894552e-02 -1.721260e-03 < Atom momenta: 3 H -3.014204e-04 -1.770052e-04 -2.454377e-04 -2.511546e-02 -1.474873e-02 -2.045077e-02 < Atom momenta: 4 H -3.518741e-04 -2.346295e-04 2.905647e-04 -2.931945e-02 -1.955020e-02 2.421092e-02 < Atom momenta: 5 H 3.992191e-04 2.494104e-04 -4.116200e-04 3.326441e-02 2.078179e-02 -3.429769e-02 < Atom momenta: 6 H 4.127022e-04 2.589296e-04 4.152996e-04 3.438787e-02 2.157497e-02 3.460429e-02 < Atom momenta: 7 H 3.757121e-04 -6.016562e-04 -4.965671e-06 3.130572e-02 -5.013221e-02 -4.137580e-04 < < Time in [fs]: 0.050000 < ========== DONE: MD step 1 < < ========== START: MD step 2 < ********** START: AM1-SCF ********** < | RMS density | DIIS error | DIIS on/off | damping on/off | < < < < AM1-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.235244e+00 -3.361297e+01 < Energy of MO: 1 occ -8.656208e-01 -2.355493e+01 < Energy of MO: 2 occ -5.570942e-01 -1.515943e+01 < Energy of MO: 3 occ -5.516830e-01 -1.501218e+01 < Energy of MO: 4 occ -4.786144e-01 -1.302387e+01 < Energy of MO: 5 occ -4.379825e-01 -1.191820e+01 < Energy of MO: 6 occ -4.317622e-01 -1.174894e+01 < Energy of MO: 7 unocc 1.524563e-01 4.148580e+00 < Energy of MO: 8 unocc 1.566387e-01 4.262391e+00 < Energy of MO: 9 unocc 1.686472e-01 4.589160e+00 < Energy of MO: 10 unocc 1.840847e-01 5.009240e+00 < Energy of MO: 11 unocc 1.861041e-01 5.064191e+00 < Energy of MO: 12 unocc 1.890060e-01 5.143155e+00 < Energy of MO: 13 unocc 1.950601e-01 5.307897e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.246036e+01 -3.390664e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.193232e+01 5.968136e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -1.970305e-02 -3.315693e-02 -1.357095e-02 4.088720e-02 -5.008018e-02 -8.427653e-02 -3.449391e-02 1.039249e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 7.970953e-03 -2.184658e-02 5.705647e-04 2.326230e-02 2.026014e-02 -5.552849e-02 1.450231e-03 5.912689e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -2.767401e-02 -1.131035e-02 -1.414151e-02 3.307200e-02 -7.034032e-02 -2.874804e-02 -3.594414e-02 8.406065e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.164430e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.148236e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 7.498104e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 6.945031e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 7.030729e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 7.042921e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 7.029908e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 7.579965e-02 < < ********** DONE: AM1-SCF ********** < < < ********** START: AM1-CIS ********** < ----------- START: Calculation of the CIS matrix ----------- < ----------- DONE: Calculation of the CIS matrix ----------- < < ====== START: Direct-CIS ===== < < ====== DONE: Direct-CIS ===== < < < | i-th | e[a.u.] | e[eV] | dominant eigenvector coefficients (occ. -> vir.) | < Excitation energies: 1 2.909139e-01 7.916233e+00 7.073926e-01 (6 -> 7) < Excitation energies: 2 3.076012e-01 8.370323e+00 6.075900e-01 (6 -> 11) < Excitation energies: 3 3.114583e-01 8.475279e+00 5.189233e-01 (5 -> 11) < Excitation energies: 4 3.126429e-01 8.507514e+00 6.433303e-01 (6 -> 12) < Excitation energies: 5 3.178889e-01 8.650267e+00 5.944343e-01 (5 -> 13) < Excitation energies: 6 3.183233e-01 8.662088e+00 7.450706e-01 (6 -> 8) < Excitation energies: 7 3.240241e-01 8.817215e+00 6.166590e-01 (6 -> 9) < Excitation energies: 8 3.258179e-01 8.866027e+00 7.447055e-01 (5 -> 9) < Excitation energies: 9 3.279815e-01 8.924901e+00 5.169671e-01 (4 -> 11) < Excitation energies: 10 3.316346e-01 9.024308e+00 5.459273e-01 (5 -> 13) < Excitation energies: 11 3.426727e-01 9.324672e+00 -4.964447e-01 (5 -> 8) < Excitation energies: 12 3.447128e-01 9.380187e+00 5.708286e-01 (5 -> 10) < Excitation energies: 13 3.471992e-01 9.447847e+00 -4.824037e-01 (4 -> 7) < Excitation energies: 14 3.617709e-01 9.844365e+00 6.477578e-01 (5 -> 12) < Excitation energies: 15 3.643072e-01 9.913383e+00 8.032561e-01 (6 -> 13) < Excitation energies: 16 3.679770e-01 1.001324e+01 8.142453e-01 (4 -> 7) < Excitation energies: 17 3.757796e-01 1.022557e+01 7.786647e-01 (4 -> 8) < Excitation energies: 18 3.784483e-01 1.029818e+01 8.944731e-01 (4 -> 10) < Excitation energies: 19 3.823093e-01 1.040325e+01 -7.316932e-01 (4 -> 12) < Excitation energies: 20 3.928183e-01 1.068922e+01 -7.017550e-01 (4 -> 9) < Excitation energies: 21 4.089533e-01 1.112827e+01 8.026841e-01 (4 -> 13) < Excitation energies: 22 4.275086e-01 1.163319e+01 7.180880e-01 (3 -> 9) < Excitation energies: 23 4.326297e-01 1.177255e+01 7.216475e-01 (2 -> 9) < Excitation energies: 24 4.607491e-01 1.253772e+01 9.191178e-01 (3 -> 7) < Excitation energies: 25 4.644756e-01 1.263913e+01 7.506641e-01 (3 -> 8) < Excitation energies: 26 4.662804e-01 1.268824e+01 7.811443e-01 (2 -> 7) < Excitation energies: 27 4.714874e-01 1.282993e+01 8.795429e-01 (2 -> 8) < Excitation energies: 28 4.831632e-01 1.314765e+01 8.567925e-01 (3 -> 10) < Excitation energies: 29 4.870405e-01 1.325315e+01 6.563575e-01 (3 -> 12) < Excitation energies: 30 4.898048e-01 1.332837e+01 7.118572e-01 (2 -> 10) < Excitation energies: 31 4.946482e-01 1.346017e+01 5.872656e-01 (3 -> 11) < Excitation energies: 32 4.949104e-01 1.346731e+01 6.738796e-01 (2 -> 12) < Excitation energies: 33 5.002712e-01 1.361318e+01 5.510485e-01 (2 -> 11) < Excitation energies: 34 5.061973e-01 1.377444e+01 9.110673e-01 (3 -> 13) < Excitation energies: 35 5.093968e-01 1.386150e+01 7.970821e-01 (2 -> 13) < Excitation energies: 36 7.535353e-01 2.050490e+01 9.839468e-01 (1 -> 7) < Excitation energies: 37 7.562870e-01 2.057978e+01 9.756861e-01 (1 -> 8) < Excitation energies: 38 7.648807e-01 2.081363e+01 8.705312e-01 (1 -> 9) < Excitation energies: 39 7.832738e-01 2.131414e+01 9.179494e-01 (1 -> 10) < Excitation energies: 40 7.868189e-01 2.141060e+01 -6.448150e-01 (1 -> 12) < Excitation energies: 41 7.887483e-01 2.146311e+01 5.921635e-01 (1 -> 12) < Excitation energies: 42 8.042010e-01 2.188360e+01 8.842294e-01 (1 -> 13) < Excitation energies: 43 1.073230e+00 2.920430e+01 7.702083e-01 (0 -> 9) < Excitation energies: 44 1.118257e+00 3.042956e+01 9.864592e-01 (0 -> 7) < Excitation energies: 45 1.122680e+00 3.054991e+01 9.484663e-01 (0 -> 8) < Excitation energies: 46 1.142665e+00 3.109375e+01 9.229475e-01 (0 -> 10) < Excitation energies: 47 1.147452e+00 3.122401e+01 -7.915913e-01 (0 -> 12) < Excitation energies: 48 1.151875e+00 3.134436e+01 6.448906e-01 (0 -> 11) < Excitation energies: 49 1.165961e+00 3.172767e+01 9.139642e-01 (0 -> 13) < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total dipole moment: 0 -1.970305e-02 -3.315693e-02 -1.357095e-02 4.088720e-02 -5.008018e-02 -8.427653e-02 -3.449391e-02 1.039249e-01 < Total dipole moment: 1 -1.772051e-02 -3.353267e-02 -2.195102e-02 4.382127e-02 -4.504105e-02 -8.523155e-02 -5.579393e-02 1.113826e-01 < Total dipole moment: 2 -3.229944e-02 -8.473434e-02 5.267536e-02 1.048707e-01 -8.209701e-02 -2.153732e-01 1.338874e-01 2.665547e-01 < Total dipole moment: 3 -5.269308e-02 -6.053312e-02 2.538421e-02 8.417349e-02 -1.339325e-01 -1.538599e-01 6.452023e-02 2.139477e-01 < Total dipole moment: 4 9.399910e-02 4.027709e-02 -1.052234e-02 1.028046e-01 2.389219e-01 1.023742e-01 -2.674512e-02 2.613034e-01 < Total dipole moment: 5 -1.601586e-02 -2.852033e-02 -2.960059e-02 4.411476e-02 -4.070826e-02 -7.249147e-02 -7.523721e-02 1.121286e-01 < Total dipole moment: 6 6.059731e-02 -1.706635e-02 -5.271343e-04 6.295691e-02 1.540230e-01 -4.337834e-02 -1.339842e-03 1.600205e-01 < Total dipole moment: 7 -9.441871e-03 -3.136256e-02 -1.323711e-02 3.532676e-02 -2.399885e-02 -7.971569e-02 -3.364539e-02 8.979170e-02 < Total dipole moment: 8 -2.707812e-02 -4.337193e-02 1.010790e-02 5.212023e-02 -6.882573e-02 -1.102405e-01 2.569173e-02 1.324764e-01 < Total dipole moment: 9 -4.076274e-02 -6.926920e-02 3.168697e-02 8.639379e-02 -1.036086e-01 -1.760648e-01 8.054027e-02 2.195912e-01 < Total dipole moment: 10 8.092630e-03 5.578868e-03 -2.279549e-02 2.482436e-02 2.056942e-02 1.418007e-02 -5.794036e-02 6.309723e-02 < Total dipole moment: 11 -3.900869e-02 -5.422243e-02 -2.541452e-05 6.679634e-02 -9.915021e-02 -1.378197e-01 -6.459729e-05 1.697794e-01 < Total dipole moment: 12 1.455520e-03 -2.916702e-02 -2.598370e-02 3.908947e-02 3.699563e-03 -7.413519e-02 -6.604400e-02 9.935554e-02 < Total dipole moment: 13 -1.231819e-02 -3.423802e-02 -2.658861e-03 3.648355e-02 -3.130973e-02 -8.702439e-02 -6.758152e-03 9.273196e-02 < Total dipole moment: 14 7.458388e-02 4.371318e-02 -3.601197e-02 9.365073e-02 1.895734e-01 1.111078e-01 -9.153332e-02 2.380365e-01 < Total dipole moment: 15 9.148815e-03 -1.348210e-02 -1.421547e-02 2.162285e-02 2.325397e-02 -3.426809e-02 -3.613214e-02 5.495981e-02 < Total dipole moment: 16 -6.692054e-02 -5.949116e-02 -7.406434e-03 8.984661e-02 -1.700951e-01 -1.512115e-01 -1.882528e-02 2.283673e-01 < Total dipole moment: 17 -2.585351e-02 -5.427716e-02 -2.356837e-04 6.012046e-02 -6.571308e-02 -1.379588e-01 -5.990482e-04 1.528110e-01 < Total dipole moment: 18 -4.877663e-02 -8.038529e-02 -1.300761e-01 1.605015e-01 -1.239779e-01 -2.043191e-01 -3.306204e-01 4.079542e-01 < Total dipole moment: 19 7.479949e-02 5.472330e-02 3.018764e-03 9.272926e-02 1.901214e-01 1.390928e-01 7.672933e-03 2.356943e-01 < Total dipole moment: 20 -2.998199e-02 -6.503206e-02 2.991829e-02 7.760923e-02 -7.620663e-02 -1.652951e-01 7.604472e-02 1.972630e-01 < Total dipole moment: 21 9.329262e-03 1.771126e-02 -1.793734e-02 2.687884e-02 2.371262e-02 4.501754e-02 -4.559217e-02 6.831920e-02 < Total dipole moment: 22 -1.049161e-01 -9.056123e-02 3.463752e-02 1.428583e-01 -2.666702e-01 -2.301837e-01 8.803981e-02 3.631096e-01 < Total dipole moment: 23 -2.611435e-02 -5.157884e-02 2.003253e-02 6.118528e-02 -6.637607e-02 -1.311004e-01 5.091762e-02 1.555175e-01 < Total dipole moment: 24 -1.359946e-01 -6.907223e-02 -4.659095e-02 1.594874e-01 -3.456639e-01 -1.755641e-01 -1.184224e-01 4.053765e-01 < Total dipole moment: 25 -6.017926e-02 -4.668610e-02 -2.324946e-02 7.963462e-02 -1.529604e-01 -1.186643e-01 -5.909424e-02 2.024110e-01 < Total dipole moment: 26 -7.247545e-02 -4.178586e-02 -4.585221e-02 9.540007e-02 -1.842142e-01 -1.062091e-01 -1.165447e-01 2.424828e-01 < Total dipole moment: 27 -7.309635e-03 -2.603849e-02 -2.243872e-02 3.514157e-02 -1.857924e-02 -6.618327e-02 -5.703355e-02 8.932099e-02 < Total dipole moment: 28 -9.566075e-02 -8.270634e-02 -1.202701e-01 1.745171e-01 -2.431454e-01 -2.102186e-01 -3.056962e-01 4.435783e-01 < Total dipole moment: 29 9.280940e-03 1.157600e-02 -3.521076e-02 3.820913e-02 2.358980e-02 2.942326e-02 -8.949686e-02 9.711794e-02 < Total dipole moment: 30 -1.168316e-02 -2.359979e-02 -7.905327e-02 8.332387e-02 -2.969564e-02 -5.998469e-02 -2.009334e-01 2.117882e-01 < Total dipole moment: 31 -8.265335e-02 -7.623519e-02 5.085862e-02 1.234098e-01 -2.100839e-01 -1.937706e-01 1.292698e-01 3.136765e-01 < Total dipole moment: 32 4.784529e-02 3.826108e-02 -1.094677e-03 6.127218e-02 1.216106e-01 9.724998e-02 -2.782391e-03 1.557384e-01 < Total dipole moment: 33 -2.810148e-02 -3.853719e-02 2.916426e-02 5.590494e-02 -7.142685e-02 -9.795180e-02 7.412817e-02 1.420962e-01 < Total dipole moment: 34 -9.828491e-02 -3.808173e-02 -4.353969e-03 1.054945e-01 -2.498154e-01 -9.679413e-02 -1.106669e-02 2.681404e-01 < Total dipole moment: 35 -2.030520e-04 1.921270e-02 -1.335998e-02 2.340210e-02 -5.161069e-04 4.883382e-02 -3.395769e-02 5.948221e-02 < Total dipole moment: 36 -6.609741e-02 -5.894623e-02 -4.478909e-02 9.924509e-02 -1.680029e-01 -1.498264e-01 -1.138425e-01 2.522559e-01 < Total dipole moment: 37 7.286957e-03 -5.923649e-02 -1.893932e-02 6.261597e-02 1.852160e-02 -1.505642e-01 -4.813896e-02 1.591539e-01 < Total dipole moment: 38 5.814751e-03 -6.624714e-02 1.236606e-02 6.764181e-02 1.477963e-02 -1.683835e-01 3.143140e-02 1.719284e-01 < Total dipole moment: 39 -2.149047e-02 -8.441974e-02 -1.430291e-01 1.674689e-01 -5.462334e-02 -2.145736e-01 -3.635437e-01 4.256637e-01 < Total dipole moment: 40 4.486518e-02 -1.296466e-02 3.763557e-02 5.997835e-02 1.140359e-01 -3.295288e-02 9.566011e-02 1.524498e-01 < Total dipole moment: 41 3.496209e-02 -3.016326e-02 4.313457e-02 6.318830e-02 8.886478e-02 -7.666737e-02 1.096372e-01 1.606087e-01 < Total dipole moment: 42 1.944546e-02 3.189353e-03 -1.527454e-02 2.493210e-02 4.942543e-02 8.106528e-03 -3.882402e-02 6.337108e-02 < Total dipole moment: 43 -6.191142e-02 -9.195551e-02 1.408557e-02 1.117463e-01 -1.573632e-01 -2.337276e-01 3.580197e-02 2.840309e-01 < Total dipole moment: 44 -1.235827e-01 -7.716456e-02 -5.356061e-02 1.552282e-01 -3.141159e-01 -1.961328e-01 -1.361375e-01 3.945507e-01 < Total dipole moment: 45 -4.752732e-02 -7.613723e-02 -2.888110e-02 9.428596e-02 -1.208024e-01 -1.935216e-01 -7.340845e-02 2.396511e-01 < Total dipole moment: 46 -8.041408e-02 -1.051143e-01 -1.515130e-01 2.011757e-01 -2.043922e-01 -2.671740e-01 -3.851078e-01 5.113376e-01 < Total dipole moment: 47 6.084441e-02 3.769240e-02 2.418570e-03 7.161430e-02 1.546511e-01 9.580453e-02 6.147392e-03 1.820254e-01 < Total dipole moment: 48 -7.240729e-02 -9.930245e-02 4.665478e-02 1.314552e-01 -1.840410e-01 -2.524017e-01 1.185846e-01 3.341258e-01 < Total dipole moment: 49 -4.984420e-02 -2.350296e-02 -2.310708e-02 5.975592e-02 -1.266914e-01 -5.973857e-02 -5.873234e-02 1.518844e-01 < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic dipole moment: 0 7.970953e-03 -2.184658e-02 5.705647e-04 2.326230e-02 2.026014e-02 -5.552849e-02 1.450231e-03 5.912689e-02 < Electronic dipole moment: 1 9.953496e-03 -2.222232e-02 -7.809506e-03 2.557131e-02 2.529927e-02 -5.648351e-02 -1.984979e-02 6.499580e-02 < Electronic dipole moment: 2 -4.625435e-03 -7.342399e-02 6.681687e-02 9.938295e-02 -1.175669e-02 -1.866252e-01 1.698316e-01 2.526063e-01 < Electronic dipole moment: 3 -2.501907e-02 -4.922277e-02 3.952572e-02 6.790521e-02 -6.359215e-02 -1.251118e-01 1.004644e-01 1.725979e-01 < Electronic dipole moment: 4 1.216731e-01 5.158744e-02 3.619175e-03 1.322071e-01 3.092622e-01 1.311222e-01 9.199027e-03 3.360369e-01 < Electronic dipole moment: 5 1.165815e-02 -1.720999e-02 -1.545908e-02 2.590520e-02 2.963206e-02 -4.374343e-02 -3.929307e-02 6.584446e-02 < Electronic dipole moment: 6 8.827132e-02 -5.756001e-03 1.361438e-02 8.950033e-02 2.243634e-01 -1.463030e-02 3.460430e-02 2.274872e-01 < Electronic dipole moment: 7 1.823214e-02 -2.005221e-02 9.043977e-04 2.711678e-02 4.634148e-02 -5.096765e-02 2.298750e-03 6.892400e-02 < Electronic dipole moment: 8 5.958871e-04 -3.206158e-02 2.424942e-02 4.020366e-02 1.514594e-03 -8.149243e-02 6.163588e-02 1.021875e-01 < Electronic dipole moment: 9 -1.308873e-02 -5.795886e-02 4.582848e-02 7.503862e-02 -3.326825e-02 -1.473167e-01 1.164844e-01 1.907292e-01 < Electronic dipole moment: 10 3.576664e-02 1.688922e-02 -8.653976e-03 4.048937e-02 9.090974e-02 4.292811e-02 -2.199622e-02 1.029137e-01 < Electronic dipole moment: 11 -1.133468e-02 -4.291209e-02 1.411610e-02 4.657452e-02 -2.880989e-02 -1.090717e-01 3.587955e-02 1.183807e-01 < Electronic dipole moment: 12 2.912953e-02 -1.785667e-02 -1.184219e-02 3.616113e-02 7.403989e-02 -4.538715e-02 -3.009986e-02 9.191246e-02 < Electronic dipole moment: 13 1.535581e-02 -2.292768e-02 1.148265e-02 2.988864e-02 3.903059e-02 -5.827635e-02 2.918599e-02 7.596935e-02 < Electronic dipole moment: 14 1.022579e-01 5.502352e-02 -2.187046e-02 1.181634e-01 2.599137e-01 1.398559e-01 -5.558918e-02 3.003414e-01 < Electronic dipole moment: 15 3.682282e-02 -2.171753e-03 -7.396335e-05 3.688688e-02 9.359430e-02 -5.520048e-03 -1.879961e-04 9.375713e-02 < Electronic dipole moment: 16 -3.924654e-02 -4.818082e-02 6.735077e-03 6.250634e-02 -9.975476e-02 -1.224634e-01 1.711886e-02 1.588753e-01 < Electronic dipole moment: 17 1.820498e-03 -4.296681e-02 1.390583e-02 4.519771e-02 4.627246e-03 -1.092108e-01 3.534510e-02 1.148812e-01 < Electronic dipole moment: 18 -2.110262e-02 -6.907494e-02 -1.159345e-01 1.365924e-01 -5.363753e-02 -1.755710e-01 -2.946763e-01 3.471834e-01 < Electronic dipole moment: 19 1.024735e-01 6.603365e-02 1.716028e-02 1.231086e-01 2.604617e-01 1.678408e-01 4.361708e-02 3.129110e-01 < Electronic dipole moment: 20 -2.307983e-03 -5.372172e-02 4.405980e-02 6.951702e-02 -5.866308e-03 -1.365470e-01 1.119889e-01 1.766947e-01 < Electronic dipole moment: 21 3.700327e-02 2.902161e-02 -3.795826e-03 4.717949e-02 9.405295e-02 7.376558e-02 -9.648030e-03 1.199183e-01 < Electronic dipole moment: 22 -7.724211e-02 -7.925089e-02 4.877903e-02 1.209398e-01 -1.963299e-01 -2.014357e-01 1.239840e-01 3.073984e-01 < Electronic dipole moment: 23 1.559656e-03 -4.026850e-02 3.417404e-02 5.283795e-02 3.964250e-03 -1.023523e-01 8.686176e-02 1.343007e-01 < Electronic dipole moment: 24 -1.083206e-01 -5.776188e-02 -3.244944e-02 1.269754e-01 -2.753235e-01 -1.468161e-01 -8.247827e-02 3.227393e-01 < Electronic dipole moment: 25 -3.250525e-02 -3.537575e-02 -9.107946e-03 4.889775e-02 -8.262012e-02 -8.991622e-02 -2.315009e-02 1.242857e-01 < Electronic dipole moment: 26 -4.480144e-02 -3.047552e-02 -3.171070e-02 6.278132e-02 -1.138739e-01 -7.746105e-02 -8.060057e-02 1.595742e-01 < Electronic dipole moment: 27 2.036437e-02 -1.472815e-02 -8.297210e-03 2.646639e-02 5.176108e-02 -3.743522e-02 -2.108941e-02 6.727086e-02 < Electronic dipole moment: 28 -6.798674e-02 -7.139600e-02 -1.061286e-01 1.448546e-01 -1.728051e-01 -1.814706e-01 -2.697520e-01 3.681838e-01 < Electronic dipole moment: 29 3.695495e-02 2.288634e-02 -2.106925e-02 4.830493e-02 9.393013e-02 5.817130e-02 -5.355271e-02 1.227789e-01 < Electronic dipole moment: 30 1.599085e-02 -1.228944e-02 -6.491176e-02 6.797260e-02 4.064468e-02 -3.123665e-02 -1.649893e-01 1.727692e-01 < Electronic dipole moment: 31 -5.497935e-02 -6.492484e-02 6.500013e-02 1.070653e-01 -1.397436e-01 -1.650225e-01 1.652139e-01 2.721329e-01 < Electronic dipole moment: 32 7.551930e-02 4.957142e-02 1.304683e-02 9.127273e-02 1.919509e-01 1.259980e-01 3.316175e-02 2.319922e-01 < Electronic dipole moment: 33 -4.274736e-04 -2.722685e-02 4.330577e-02 5.115539e-02 -1.086530e-03 -6.920376e-02 1.100723e-01 1.300241e-01 < Electronic dipole moment: 34 -7.061090e-02 -2.677139e-02 9.787542e-03 7.614725e-02 -1.794751e-01 -6.804609e-02 2.487746e-02 1.935470e-01 < Electronic dipole moment: 35 2.747096e-02 3.052305e-02 7.815313e-04 4.107214e-02 6.982422e-02 7.758187e-02 1.986455e-03 1.043950e-01 < Electronic dipole moment: 36 -3.842340e-02 -4.763589e-02 -3.064758e-02 6.844567e-02 -9.766257e-02 -1.210784e-01 -7.789838e-02 1.739716e-01 < Electronic dipole moment: 37 3.496096e-02 -4.792614e-02 -4.797810e-03 5.951641e-02 8.886193e-02 -1.218161e-01 -1.219482e-02 1.512757e-01 < Electronic dipole moment: 38 3.348876e-02 -5.493680e-02 2.650757e-02 6.958592e-02 8.511995e-02 -1.396354e-01 6.737555e-02 1.768698e-01 < Electronic dipole moment: 39 6.183537e-03 -7.310939e-02 -1.288876e-01 1.483079e-01 1.571699e-02 -1.858256e-01 -3.275996e-01 3.769611e-01 < Electronic dipole moment: 40 7.253918e-02 -1.654309e-03 5.177709e-02 8.913774e-02 1.843762e-01 -4.204835e-03 1.316043e-01 2.265656e-01 < Electronic dipole moment: 41 6.263609e-02 -1.885291e-02 5.727609e-02 8.694402e-02 1.592051e-01 -4.791933e-02 1.455813e-01 2.209897e-01 < Electronic dipole moment: 42 4.711946e-02 1.449970e-02 -1.133030e-03 4.931297e-02 1.197658e-01 3.685457e-02 -2.879877e-03 1.253411e-01 < Electronic dipole moment: 43 -3.423741e-02 -8.064516e-02 2.822709e-02 9.204678e-02 -8.702283e-02 -2.049796e-01 7.174611e-02 2.339596e-01 < Electronic dipole moment: 44 -9.590865e-02 -6.585422e-02 -3.941910e-02 1.228378e-01 -2.437755e-01 -1.673848e-01 -1.001934e-01 3.122225e-01 < Electronic dipole moment: 45 -1.985331e-02 -6.482688e-02 -1.473959e-02 6.938252e-02 -5.046210e-02 -1.647735e-01 -3.746430e-02 1.763528e-01 < Electronic dipole moment: 46 -5.274007e-02 -9.380396e-02 -1.373715e-01 1.745040e-01 -1.340519e-01 -2.384259e-01 -3.491637e-01 4.435449e-01 < Electronic dipole moment: 47 8.851841e-02 4.900274e-02 1.656008e-02 1.025232e-01 2.249914e-01 1.245526e-01 4.209154e-02 2.605881e-01 < Electronic dipole moment: 48 -4.473328e-02 -8.799210e-02 6.079629e-02 1.159304e-01 -1.137007e-01 -2.236537e-01 1.545288e-01 2.946658e-01 < Electronic dipole moment: 49 -2.217020e-02 -1.219261e-02 -8.965566e-03 2.684322e-02 -5.635103e-02 -3.099052e-02 -2.278820e-02 6.822868e-02 < < | from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Transition dipole moment: 0 -> 1 -6.403590e-01 -2.928518e-01 -6.172387e-02 7.068463e-01 -1.627631e+00 -7.443553e-01 -1.568865e-01 1.796624e+00 < Transition dipole moment: 0 -> 2 7.702063e-02 1.176012e-01 1.419631e+00 1.426574e+00 1.957670e-01 2.989126e-01 3.608342e+00 3.625990e+00 < Transition dipole moment: 0 -> 3 3.105901e-01 1.277110e+00 -1.736071e-01 1.325751e+00 7.894414e-01 3.246090e+00 -4.412653e-01 3.369723e+00 < Transition dipole moment: 0 -> 4 9.488687e-02 2.205109e-01 1.485764e-01 2.823181e-01 2.411784e-01 5.604830e-01 3.776436e-01 7.175813e-01 < Transition dipole moment: 0 -> 5 1.007731e-03 6.570381e-02 -8.976855e-02 1.112493e-01 2.561397e-03 1.670025e-01 -2.281689e-01 2.827675e-01 < Transition dipole moment: 0 -> 6 4.893524e-02 1.450003e-02 -9.635834e-01 9.649342e-01 1.243810e-01 3.685541e-02 -2.449185e+00 2.452618e+00 < Transition dipole moment: 0 -> 7 2.421989e-01 -3.793368e-01 -6.122734e-01 7.598918e-01 6.156084e-01 -9.641783e-01 -1.556244e+00 1.931453e+00 < Transition dipole moment: 0 -> 8 9.488390e-01 -1.048528e+00 1.498058e-01 1.422023e+00 2.411709e+00 -2.665093e+00 3.807685e-01 3.614422e+00 < Transition dipole moment: 0 -> 9 1.429586e+00 3.274918e-01 -4.712176e-02 1.467374e+00 3.633645e+00 8.324013e-01 -1.197716e-01 3.729693e+00 < Transition dipole moment: 0 -> 10 2.001950e-04 -6.870956e-02 3.453658e-03 6.879659e-02 5.088450e-04 -1.746423e-01 8.778326e-03 1.748635e-01 < Transition dipole moment: 0 -> 11 -5.429540e-02 4.935341e-01 -4.935492e-02 4.989587e-01 -1.380052e-01 1.254439e+00 -1.254477e-01 1.268227e+00 < Transition dipole moment: 0 -> 12 1.538989e-02 -1.256166e-01 -1.742315e-02 1.277496e-01 3.911719e-02 -3.192857e-01 -4.428523e-02 3.247071e-01 < Transition dipole moment: 0 -> 13 -2.096815e-02 4.811658e-02 2.432546e-01 2.488527e-01 -5.329573e-02 1.223002e-01 6.182916e-01 6.325206e-01 < Transition dipole moment: 0 -> 14 4.075281e-03 3.043824e-02 -9.828699e-03 3.224435e-02 1.035833e-02 7.736631e-02 -2.498207e-02 8.195697e-02 < Transition dipole moment: 0 -> 15 -3.344824e-03 9.163387e-03 1.717533e-02 1.975215e-02 -8.501696e-03 2.329101e-02 4.365535e-02 5.020498e-02 < Transition dipole moment: 0 -> 16 -2.232176e-02 -1.477341e-02 -3.090116e-01 3.101688e-01 -5.673626e-02 -3.755028e-02 -7.854292e-01 7.883705e-01 < Transition dipole moment: 0 -> 17 -6.800303e-02 -3.473620e-01 3.087213e-02 3.552997e-01 -1.728465e-01 -8.829064e-01 7.846915e-02 9.030820e-01 < Transition dipole moment: 0 -> 18 -9.498635e-03 -4.996996e-02 -1.463144e-02 5.292731e-02 -2.414313e-02 -1.270110e-01 -3.718943e-02 1.345278e-01 < Transition dipole moment: 0 -> 19 2.314452e-03 5.702736e-03 -7.756313e-03 9.901428e-03 5.882750e-03 1.449491e-02 -1.971458e-02 2.516693e-02 < Transition dipole moment: 0 -> 20 1.049624e-01 -8.633264e-02 -2.220052e-02 1.377073e-01 2.667880e-01 -2.194357e-01 -5.642811e-02 3.500171e-01 < Transition dipole moment: 0 -> 21 4.079800e-03 4.599560e-03 3.234424e-04 6.156731e-03 1.036982e-02 1.169092e-02 8.221088e-04 1.564885e-02 < Transition dipole moment: 0 -> 22 -6.758866e-03 -1.087299e-03 -5.920309e-03 9.050666e-03 -1.717933e-02 -2.763639e-03 -1.504793e-02 2.300450e-02 < Transition dipole moment: 0 -> 23 -1.144591e-02 8.437513e-04 -1.294814e-03 1.154978e-02 -2.909262e-02 2.144602e-03 -3.291089e-03 2.935662e-02 < Transition dipole moment: 0 -> 24 -2.574004e-03 -3.344215e-04 1.184424e-02 1.212531e-02 -6.542466e-03 -8.500148e-04 3.010505e-02 3.081948e-02 < Transition dipole moment: 0 -> 25 -1.905393e-03 1.860536e-02 -2.412938e-02 3.052895e-02 -4.843028e-03 4.729012e-02 -6.133078e-02 7.759687e-02 < Transition dipole moment: 0 -> 26 -2.008059e-03 -3.631493e-04 1.221730e-02 1.238655e-02 -5.103979e-03 -9.230337e-04 3.105329e-02 3.148348e-02 < Transition dipole moment: 0 -> 27 2.834197e-03 1.884958e-02 -6.947299e-03 2.028804e-02 7.203812e-03 4.791087e-02 -1.765828e-02 5.156706e-02 < Transition dipole moment: 0 -> 28 2.006223e-01 -3.607901e-01 -9.242050e-02 4.230371e-01 5.099312e-01 -9.170371e-01 -2.349095e-01 1.075253e+00 < Transition dipole moment: 0 -> 29 2.019368e-02 -3.101806e-02 2.146470e-01 2.178147e-01 5.132723e-02 -7.884006e-02 5.455785e-01 5.536299e-01 < Transition dipole moment: 0 -> 30 -1.127395e-02 8.519776e-03 -7.079818e-01 7.081228e-01 -2.865553e-02 2.165511e-02 -1.799511e+00 1.799869e+00 < Transition dipole moment: 0 -> 31 -1.607945e-02 4.081191e-03 4.734593e-02 5.016814e-02 -4.086990e-02 1.037336e-02 1.203414e-01 1.275147e-01 < Transition dipole moment: 0 -> 32 -1.149502e-01 -3.517884e-01 -2.381477e-02 3.708581e-01 -2.921742e-01 -8.941571e-01 -6.053113e-02 9.426275e-01 < Transition dipole moment: 0 -> 33 -2.617082e-02 -6.938863e-02 4.298159e-02 8.571529e-02 -6.651961e-02 -1.763683e-01 1.092483e-01 2.178666e-01 < Transition dipole moment: 0 -> 34 7.633222e-04 -5.911730e-02 5.238137e-01 5.271397e-01 1.940172e-03 -1.502612e-01 1.331402e+00 1.339856e+00 < Transition dipole moment: 0 -> 35 3.884742e-02 7.293932e-01 2.201590e-02 7.307587e-01 9.874030e-02 1.853933e+00 5.595884e-02 1.857404e+00 < Transition dipole moment: 0 -> 36 6.167564e-03 -9.244275e-04 -1.950404e-03 6.534332e-03 1.567639e-02 -2.349661e-03 -4.957433e-03 1.660862e-02 < Transition dipole moment: 0 -> 37 8.286081e-03 1.557214e-03 -5.828579e-04 8.451259e-03 2.106112e-02 3.958044e-03 -1.481477e-03 2.148096e-02 < Transition dipole moment: 0 -> 38 -1.194697e-02 6.249528e-03 3.443411e-03 1.391560e-02 -3.036618e-02 1.588472e-02 8.752280e-03 3.536992e-02 < Transition dipole moment: 0 -> 39 -2.026413e-02 5.543267e-03 9.944804e-02 1.016429e-01 -5.150628e-02 1.408958e-02 2.527718e-01 2.583505e-01 < Transition dipole moment: 0 -> 40 -8.144368e-02 8.239234e-02 -5.052892e-03 1.159616e-01 -2.070092e-01 2.094205e-01 -1.284317e-02 2.947452e-01 < Transition dipole moment: 0 -> 41 -1.716766e-02 -2.691478e-02 -4.775384e-03 3.227907e-02 -4.363586e-02 -6.841056e-02 -1.213782e-02 8.204523e-02 < Transition dipole moment: 0 -> 42 8.340174e-01 -1.081953e-02 -7.342526e-04 8.340879e-01 2.119861e+00 -2.750051e-02 -1.866284e-03 2.120040e+00 < Transition dipole moment: 0 -> 43 7.419797e-01 -4.783800e-03 2.921056e-03 7.420009e-01 1.885925e+00 -1.215921e-02 7.424585e-03 1.885979e+00 < Transition dipole moment: 0 -> 44 -2.535813e-02 1.091461e-03 4.688021e-02 5.331022e-02 -6.445395e-02 2.774218e-03 1.191576e-01 1.355011e-01 < Transition dipole moment: 0 -> 45 -9.274955e-02 5.449524e-02 -4.155975e-03 1.076545e-01 -2.357459e-01 1.385131e-01 -1.056344e-02 2.736304e-01 < Transition dipole moment: 0 -> 46 9.912743e-03 -8.280029e-04 -2.568563e-03 1.027354e-02 2.519569e-02 -2.104574e-03 -6.528637e-03 2.611273e-02 < Transition dipole moment: 0 -> 47 4.885281e-02 5.864832e-04 -9.461508e-04 4.886549e-02 1.241715e-01 1.490692e-03 -2.404876e-03 1.242037e-01 < Transition dipole moment: 0 -> 48 7.957732e-01 -1.828358e-03 2.798871e-03 7.957802e-01 2.022654e+00 -4.647223e-03 7.114022e-03 2.022672e+00 < Transition dipole moment: 0 -> 49 -5.630741e-03 6.748356e-03 2.283548e-03 9.080757e-03 -1.431192e-02 1.715261e-02 5.804200e-03 2.308099e-02 < < < ********** DONE: AM1-CIS ********** < < < Energies: < | kind | [a.u.] | [eV] | < Core kinetic: 2.367617e-05 6.442665e-04 < Core repulsion: 2.193232e+01 5.968136e+02 < Electronic < (inc. core rep.): -1.216945e+01 -3.311501e+02 < Total: -1.216942e+01 -3.311495e+02 < Error: 2.946238e-07 8.017187e-06 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 3.089896e-05 3.778845e-02 -2.902924e-07 1.635103e-05 1.999679e-02 -1.536161e-07 < Atom coordinates: 1 C 2.822840e+00 -2.834301e-02 3.779378e-03 1.493783e+00 -1.499847e-02 1.999961e-03 < Atom coordinates: 2 H -6.614850e-01 1.967527e+00 1.885851e-03 -3.500428e-01 1.041170e+00 9.979494e-04 < Atom coordinates: 3 H -6.956647e-01 -9.836357e-01 -1.738594e+00 -3.681299e-01 -5.205176e-01 -9.200244e-01 < Atom coordinates: 4 H -6.992647e-01 -9.842134e-01 1.703832e+00 -3.700349e-01 -5.208233e-01 9.016288e-01 < Atom coordinates: 5 H 3.499659e+00 9.827044e-01 -1.702154e+00 1.851940e+00 5.200248e-01 -9.007409e-01 < Atom coordinates: 6 H 3.458276e+00 9.902651e-01 1.719729e+00 1.830041e+00 5.240257e-01 9.100412e-01 < Atom coordinates: 7 H 3.514961e+00 -1.965617e+00 -9.314908e-07 1.860037e+00 -1.040160e+00 -4.929237e-07 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.409688e+00 4.008515e-03 9.965583e-04 7.459748e-01 2.121215e-03 5.273559e-04 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04 < < | i-th | atom type | px[a.u.] | py[a.u.] | pz[a.u.] | | px[u] | py[u] | pz[u] | [u] = [(g/Mol)*(angst/fs)] < Atom momenta: 0 C 3.926432e-03 -7.714902e-04 -3.689235e-05 3.271648e-01 -6.428341e-02 -3.074007e-03 < Atom momenta: 1 C -4.133485e-03 3.667193e-04 -9.460478e-06 -3.444172e-01 3.055640e-02 -7.882819e-04 < Atom momenta: 2 H -8.613016e-04 1.414128e-03 -4.130216e-05 -7.176683e-02 1.178303e-01 -3.441449e-03 < Atom momenta: 3 H -6.027000e-04 -3.538160e-04 -4.905778e-04 -5.021919e-02 -2.948125e-02 -4.087675e-02 < Atom momenta: 4 H -7.035819e-04 -4.690305e-04 5.808079e-04 -5.862503e-02 -3.908135e-02 4.839506e-02 < Atom momenta: 5 H 7.982434e-04 4.985706e-04 -8.228149e-04 6.651258e-02 4.154274e-02 -6.855997e-02 < Atom momenta: 6 H 8.252174e-04 5.176039e-04 8.301689e-04 6.876015e-02 4.312866e-02 6.917274e-02 < Atom momenta: 7 H 7.511755e-04 -1.202685e-03 -9.929151e-06 6.259072e-02 -1.002121e-01 -8.273335e-04 < < Time in [fs]: 0.100000 < ========== DONE: MD step 2 < < ========== START: MD step 3 < ********** START: AM1-SCF ********** < | RMS density | DIIS error | DIIS on/off | damping on/off | < < < < AM1-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.235207e+00 -3.361196e+01 < Energy of MO: 1 occ -8.655819e-01 -2.355387e+01 < Energy of MO: 2 occ -5.570767e-01 -1.515895e+01 < Energy of MO: 3 occ -5.516683e-01 -1.501178e+01 < Energy of MO: 4 occ -4.786209e-01 -1.302404e+01 < Energy of MO: 5 occ -4.379627e-01 -1.191767e+01 < Energy of MO: 6 occ -4.317449e-01 -1.174847e+01 < Energy of MO: 7 unocc 1.524413e-01 4.148173e+00 < Energy of MO: 8 unocc 1.566228e-01 4.261958e+00 < Energy of MO: 9 unocc 1.686511e-01 4.589267e+00 < Energy of MO: 10 unocc 1.840764e-01 5.009015e+00 < Energy of MO: 11 unocc 1.860927e-01 5.063881e+00 < Energy of MO: 12 unocc 1.889938e-01 5.142824e+00 < Energy of MO: 13 unocc 1.950409e-01 5.307376e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.246037e+01 -3.390667e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.193170e+01 5.967968e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -1.965407e-02 -3.311194e-02 -1.355547e-02 4.082197e-02 -4.995567e-02 -8.416216e-02 -3.445457e-02 1.037591e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 8.003809e-03 -2.183311e-02 5.824346e-04 2.326123e-02 2.034366e-02 -5.549425e-02 1.480401e-03 5.912417e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -2.765788e-02 -1.127882e-02 -1.413790e-02 3.304619e-02 -7.029933e-02 -2.866791e-02 -3.593497e-02 8.399504e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.164442e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.148263e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 7.498299e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 6.944983e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 7.030771e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 7.042963e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 7.029949e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 7.580089e-02 < < ********** DONE: AM1-SCF ********** < < < ********** START: AM1-CIS ********** < ----------- START: Calculation of the CIS matrix ----------- < ----------- DONE: Calculation of the CIS matrix ----------- < < ====== START: Direct-CIS ===== < < ====== DONE: Direct-CIS ===== < < < | i-th | e[a.u.] | e[eV] | dominant eigenvector coefficients (occ. -> vir.) | < Excitation energies: 1 2.908957e-01 7.915739e+00 7.073918e-01 (6 -> 7) < Excitation energies: 2 3.075892e-01 8.369995e+00 6.078897e-01 (6 -> 11) < Excitation energies: 3 3.114443e-01 8.474897e+00 5.191121e-01 (5 -> 11) < Excitation energies: 4 3.126274e-01 8.507092e+00 6.436070e-01 (6 -> 12) < Excitation energies: 5 3.178710e-01 8.649778e+00 5.948054e-01 (5 -> 13) < Excitation energies: 6 3.183084e-01 8.661682e+00 7.451121e-01 (6 -> 8) < Excitation energies: 7 3.240029e-01 8.816637e+00 6.177533e-01 (6 -> 9) < Excitation energies: 8 3.258100e-01 8.865812e+00 7.473857e-01 (5 -> 9) < Excitation energies: 9 3.279863e-01 8.925034e+00 5.189882e-01 (4 -> 11) < Excitation energies: 10 3.316243e-01 9.024030e+00 5.457300e-01 (5 -> 13) < Excitation energies: 11 3.426513e-01 9.324091e+00 -4.963833e-01 (5 -> 8) < Excitation energies: 12 3.446905e-01 9.379582e+00 5.706248e-01 (5 -> 10) < Excitation energies: 13 3.471716e-01 9.447095e+00 -4.819567e-01 (4 -> 7) < Excitation energies: 14 3.617492e-01 9.843775e+00 6.480616e-01 (5 -> 12) < Excitation energies: 15 3.642810e-01 9.912669e+00 8.032183e-01 (6 -> 13) < Excitation energies: 16 3.679697e-01 1.001304e+01 8.145238e-01 (4 -> 7) < Excitation energies: 17 3.757682e-01 1.022526e+01 7.790193e-01 (4 -> 8) < Excitation energies: 18 3.784480e-01 1.029818e+01 8.943960e-01 (4 -> 10) < Excitation energies: 19 3.823073e-01 1.040319e+01 -7.320612e-01 (4 -> 12) < Excitation energies: 20 3.928118e-01 1.068904e+01 -7.024904e-01 (4 -> 9) < Excitation energies: 21 4.089445e-01 1.112804e+01 8.026463e-01 (4 -> 13) < Excitation energies: 22 4.275059e-01 1.163312e+01 7.177800e-01 (3 -> 9) < Excitation energies: 23 4.326252e-01 1.177243e+01 7.213255e-01 (2 -> 9) < Excitation energies: 24 4.607239e-01 1.253704e+01 9.191427e-01 (3 -> 7) < Excitation energies: 25 4.644466e-01 1.263834e+01 7.508677e-01 (3 -> 8) < Excitation energies: 26 4.662517e-01 1.268746e+01 7.812099e-01 (2 -> 7) < Excitation energies: 27 4.714566e-01 1.282909e+01 8.797335e-01 (2 -> 8) < Excitation energies: 28 4.831431e-01 1.314710e+01 8.566533e-01 (3 -> 10) < Excitation energies: 29 4.870171e-01 1.325252e+01 6.566026e-01 (3 -> 12) < Excitation energies: 30 4.897815e-01 1.332774e+01 7.116340e-01 (2 -> 10) < Excitation energies: 31 4.946178e-01 1.345934e+01 5.874038e-01 (3 -> 11) < Excitation energies: 32 4.948849e-01 1.346661e+01 6.743456e-01 (2 -> 12) < Excitation energies: 33 5.002380e-01 1.361228e+01 5.509949e-01 (2 -> 11) < Excitation energies: 34 5.061674e-01 1.377363e+01 9.110347e-01 (3 -> 13) < Excitation energies: 35 5.093660e-01 1.386066e+01 7.969483e-01 (2 -> 13) < Excitation energies: 36 7.534877e-01 2.050361e+01 9.839492e-01 (1 -> 7) < Excitation energies: 37 7.562392e-01 2.057848e+01 9.757169e-01 (1 -> 8) < Excitation energies: 38 7.648540e-01 2.081290e+01 8.700821e-01 (1 -> 9) < Excitation energies: 39 7.832327e-01 2.131302e+01 9.178070e-01 (1 -> 10) < Excitation energies: 40 7.867764e-01 2.140945e+01 -6.449153e-01 (1 -> 12) < Excitation energies: 41 7.886985e-01 2.146175e+01 5.919259e-01 (1 -> 12) < Excitation energies: 42 8.041540e-01 2.188232e+01 8.841613e-01 (1 -> 13) < Excitation energies: 43 1.073199e+00 2.920347e+01 7.699134e-01 (0 -> 9) < Excitation energies: 44 1.118208e+00 3.042824e+01 9.864759e-01 (0 -> 7) < Excitation energies: 45 1.122629e+00 3.054853e+01 9.486642e-01 (0 -> 8) < Excitation energies: 46 1.142621e+00 3.109256e+01 9.227916e-01 (0 -> 10) < Excitation energies: 47 1.147407e+00 3.122277e+01 -7.919972e-01 (0 -> 12) < Excitation energies: 48 1.151822e+00 3.134293e+01 6.448211e-01 (0 -> 11) < Excitation energies: 49 1.165910e+00 3.172628e+01 9.138845e-01 (0 -> 13) < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total dipole moment: 0 -1.965407e-02 -3.311194e-02 -1.355547e-02 4.082197e-02 -4.995567e-02 -8.416216e-02 -3.445457e-02 1.037591e-01 < Total dipole moment: 1 -1.765281e-02 -3.348396e-02 -2.193807e-02 4.375016e-02 -4.486897e-02 -8.510776e-02 -5.576102e-02 1.112018e-01 < Total dipole moment: 2 -3.228224e-02 -8.467950e-02 5.276075e-02 1.048640e-01 -8.205329e-02 -2.152339e-01 1.341045e-01 2.665377e-01 < Total dipole moment: 3 -5.264067e-02 -6.049899e-02 2.541842e-02 8.412648e-02 -1.337993e-01 -1.537731e-01 6.460719e-02 2.138282e-01 < Total dipole moment: 4 9.393874e-02 4.028233e-02 -1.046989e-02 1.027462e-01 2.387685e-01 1.023875e-01 -2.661180e-02 2.611547e-01 < Total dipole moment: 5 -1.608847e-02 -2.852766e-02 -2.957065e-02 4.412584e-02 -4.089282e-02 -7.251009e-02 -7.516111e-02 1.121567e-01 < Total dipole moment: 6 6.053969e-02 -1.704598e-02 -5.640159e-04 6.289625e-02 1.538766e-01 -4.332656e-02 -1.433586e-03 1.598663e-01 < Total dipole moment: 7 -9.277824e-03 -3.128894e-02 -1.322449e-02 3.521310e-02 -2.358188e-02 -7.952856e-02 -3.361330e-02 8.950280e-02 < Total dipole moment: 8 -2.691144e-02 -4.313278e-02 9.961015e-03 5.180621e-02 -6.840206e-02 -1.096326e-01 2.531838e-02 1.316783e-01 < Total dipole moment: 9 -4.092099e-02 -6.950002e-02 3.205459e-02 8.678869e-02 -1.040108e-01 -1.766515e-01 8.147466e-02 2.205949e-01 < Total dipole moment: 10 8.151589e-03 5.593078e-03 -2.284285e-02 2.489030e-02 2.071928e-02 1.421619e-02 -5.806075e-02 6.326484e-02 < Total dipole moment: 11 -3.894514e-02 -5.418335e-02 -1.204092e-06 6.672750e-02 -9.898869e-02 -1.377204e-01 -3.060497e-06 1.696044e-01 < Total dipole moment: 12 1.507253e-03 -2.908818e-02 -2.597531e-02 3.902705e-02 3.831056e-03 -7.393478e-02 -6.602266e-02 9.919688e-02 < Total dipole moment: 13 -1.226980e-02 -3.422576e-02 -2.607696e-03 3.645203e-02 -3.118674e-02 -8.699321e-02 -6.628102e-03 9.265184e-02 < Total dipole moment: 14 7.459945e-02 4.377328e-02 -3.608960e-02 9.372106e-02 1.896129e-01 1.112606e-01 -9.173063e-02 2.382152e-01 < Total dipole moment: 15 9.159557e-03 -1.346097e-02 -1.422421e-02 2.161997e-02 2.328128e-02 -3.421437e-02 -3.615434e-02 5.495250e-02 < Total dipole moment: 16 -6.685179e-02 -5.944364e-02 -7.377801e-03 8.976157e-02 -1.699203e-01 -1.510907e-01 -1.875250e-02 2.281512e-01 < Total dipole moment: 17 -2.583571e-02 -5.428177e-02 -1.610152e-04 6.011672e-02 -6.566783e-02 -1.379705e-01 -4.092598e-04 1.528015e-01 < Total dipole moment: 18 -4.882019e-02 -8.038750e-02 -1.301226e-01 1.605536e-01 -1.240886e-01 -2.043247e-01 -3.307387e-01 4.080866e-01 < Total dipole moment: 19 7.494248e-02 5.486729e-02 2.924442e-03 9.292657e-02 1.904848e-01 1.394588e-01 7.433191e-03 2.361958e-01 < Total dipole moment: 20 -2.992574e-02 -6.498402e-02 2.992005e-02 7.754793e-02 -7.606367e-02 -1.651729e-01 7.604919e-02 1.971072e-01 < Total dipole moment: 21 9.403121e-03 1.774256e-02 -1.795748e-02 2.693860e-02 2.390035e-02 4.509710e-02 -4.564337e-02 6.847111e-02 < Total dipole moment: 22 -1.048933e-01 -9.056808e-02 3.480089e-02 1.428856e-01 -2.666122e-01 -2.302012e-01 8.845505e-02 3.631789e-01 < Total dipole moment: 23 -2.615873e-02 -5.161116e-02 2.019305e-02 6.128418e-02 -6.648888e-02 -1.311825e-01 5.132563e-02 1.557689e-01 < Total dipole moment: 24 -1.358297e-01 -6.900269e-02 -4.655574e-02 1.593063e-01 -3.452446e-01 -1.753874e-01 -1.183329e-01 4.049164e-01 < Total dipole moment: 25 -6.005022e-02 -4.662056e-02 -2.323934e-02 7.949574e-02 -1.526325e-01 -1.184977e-01 -5.906853e-02 2.020581e-01 < Total dipole moment: 26 -7.235591e-02 -4.172766e-02 -4.583463e-02 9.527533e-02 -1.839104e-01 -1.060612e-01 -1.165000e-01 2.421658e-01 < Total dipole moment: 27 -7.226616e-03 -2.598740e-02 -2.243811e-02 3.508615e-02 -1.836823e-02 -6.605340e-02 -5.703200e-02 8.918011e-02 < Total dipole moment: 28 -9.564964e-02 -8.268989e-02 -1.202978e-01 1.745223e-01 -2.431172e-01 -2.101768e-01 -3.057665e-01 4.435915e-01 < Total dipole moment: 29 9.393161e-03 1.168619e-02 -3.531657e-02 3.836742e-02 2.387504e-02 2.970334e-02 -8.976578e-02 9.752026e-02 < Total dipole moment: 30 -1.161912e-02 -2.351232e-02 -7.906783e-02 8.330399e-02 -2.953285e-02 -5.976238e-02 -2.009704e-01 2.117377e-01 < Total dipole moment: 31 -8.267676e-02 -7.628849e-02 5.096967e-02 1.235042e-01 -2.101434e-01 -1.939060e-01 1.295520e-01 3.139164e-01 < Total dipole moment: 32 4.810368e-02 3.851550e-02 -1.269272e-03 6.163618e-02 1.222674e-01 9.789666e-02 -3.226167e-03 1.566636e-01 < Total dipole moment: 33 -2.811978e-02 -3.857328e-02 2.920900e-02 5.596235e-02 -7.147336e-02 -9.804351e-02 7.424188e-02 1.422421e-01 < Total dipole moment: 34 -9.813004e-02 -3.802241e-02 -4.357036e-03 1.053290e-01 -2.494217e-01 -9.664334e-02 -1.107448e-02 2.677196e-01 < Total dipole moment: 35 -1.023952e-04 1.925997e-02 -1.336800e-02 2.344484e-02 -2.602626e-04 4.895398e-02 -3.397806e-02 5.959084e-02 < Total dipole moment: 36 -6.598047e-02 -5.885340e-02 -4.473871e-02 9.908934e-02 -1.677057e-01 -1.495905e-01 -1.137145e-01 2.518600e-01 < Total dipole moment: 37 7.359329e-03 -5.913991e-02 -1.893517e-02 6.253183e-02 1.870555e-02 -1.503187e-01 -4.812841e-02 1.589401e-01 < Total dipole moment: 38 5.730343e-03 -6.623702e-02 1.251263e-02 6.765165e-02 1.456508e-02 -1.683577e-01 3.180393e-02 1.719534e-01 < Total dipole moment: 39 -2.157499e-02 -8.439206e-02 -1.430637e-01 1.674954e-01 -5.483816e-02 -2.145033e-01 -3.636317e-01 4.257310e-01 < Total dipole moment: 40 4.496866e-02 -1.280590e-02 3.761089e-02 6.000625e-02 1.142989e-01 -3.254935e-02 9.559738e-02 1.525207e-01 < Total dipole moment: 41 3.498338e-02 -3.007534e-02 4.315134e-02 6.316962e-02 8.891891e-02 -7.644391e-02 1.096798e-01 1.605612e-01 < Total dipole moment: 42 1.948897e-02 3.242120e-03 -1.527158e-02 2.497103e-02 4.953603e-02 8.240650e-03 -3.881648e-02 6.347004e-02 < Total dipole moment: 43 -6.190267e-02 -9.193930e-02 1.425431e-02 1.117495e-01 -1.573409e-01 -2.336864e-01 3.623086e-02 2.840391e-01 < Total dipole moment: 44 -1.233893e-01 -7.706504e-02 -5.350470e-02 1.550055e-01 -3.136244e-01 -1.958798e-01 -1.359954e-01 3.939847e-01 < Total dipole moment: 45 -4.739734e-02 -7.604696e-02 -2.886469e-02 9.414254e-02 -1.204720e-01 -1.932921e-01 -7.336673e-02 2.392865e-01 < Total dipole moment: 46 -8.042764e-02 -1.050861e-01 -1.515290e-01 2.011784e-01 -2.044267e-01 -2.671023e-01 -3.851484e-01 5.113446e-01 < Total dipole moment: 47 6.107025e-02 3.792673e-02 2.309398e-03 7.192598e-02 1.552251e-01 9.640015e-02 5.869905e-03 1.828176e-01 < Total dipole moment: 48 -7.237280e-02 -9.928235e-02 4.672598e-02 1.314463e-01 -1.839534e-01 -2.523506e-01 1.187656e-01 3.341032e-01 < Total dipole moment: 49 -4.968737e-02 -2.341711e-02 -2.310380e-02 5.959011e-02 -1.262927e-01 -5.952036e-02 -5.872402e-02 1.514630e-01 < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic dipole moment: 0 8.003809e-03 -2.183311e-02 5.824346e-04 2.326123e-02 2.034366e-02 -5.549425e-02 1.480401e-03 5.912417e-02 < Electronic dipole moment: 1 1.000507e-02 -2.220514e-02 -7.800168e-03 2.557366e-02 2.543036e-02 -5.643985e-02 -1.982605e-02 6.500178e-02 < Electronic dipole moment: 2 -4.624363e-03 -7.340068e-02 6.689865e-02 9.942069e-02 -1.175396e-02 -1.865660e-01 1.700394e-01 2.527022e-01 < Electronic dipole moment: 3 -2.498279e-02 -4.922017e-02 3.955632e-02 6.790779e-02 -6.349994e-02 -1.251052e-01 1.005422e-01 1.726044e-01 < Electronic dipole moment: 4 1.215966e-01 5.156115e-02 3.668016e-03 1.321278e-01 3.090678e-01 1.310554e-01 9.323168e-03 3.358353e-01 < Electronic dipole moment: 5 1.156941e-02 -1.724883e-02 -1.543275e-02 2.587553e-02 2.940651e-02 -4.384217e-02 -3.922614e-02 6.576906e-02 < Electronic dipole moment: 6 8.819757e-02 -5.767154e-03 1.357389e-02 8.942216e-02 2.241759e-01 -1.465865e-02 3.450138e-02 2.272885e-01 < Electronic dipole moment: 7 1.838006e-02 -2.001012e-02 9.134150e-04 2.718576e-02 4.671745e-02 -5.086065e-02 2.321670e-03 6.909932e-02 < Electronic dipole moment: 8 7.464424e-04 -3.185396e-02 2.409892e-02 3.994984e-02 1.897268e-03 -8.096470e-02 6.125335e-02 1.015424e-01 < Electronic dipole moment: 9 -1.326311e-02 -5.822120e-02 4.619249e-02 7.549413e-02 -3.371146e-02 -1.479836e-01 1.174096e-01 1.918870e-01 < Electronic dipole moment: 10 3.580947e-02 1.687190e-02 -8.704952e-03 4.053092e-02 9.101861e-02 4.288410e-02 -2.212579e-02 1.030193e-01 < Electronic dipole moment: 11 -1.128726e-02 -4.290453e-02 1.413670e-02 4.656229e-02 -2.868936e-02 -1.090525e-01 3.593191e-02 1.183496e-01 < Electronic dipole moment: 12 2.916513e-02 -1.780935e-02 -1.183741e-02 3.616493e-02 7.413039e-02 -4.526687e-02 -3.008769e-02 9.192210e-02 < Electronic dipole moment: 13 1.538807e-02 -2.294693e-02 1.153021e-02 2.993827e-02 3.911259e-02 -5.832530e-02 2.930687e-02 7.609552e-02 < Electronic dipole moment: 14 1.022573e-01 5.505210e-02 -2.195170e-02 1.181913e-01 2.599122e-01 1.399285e-01 -5.579566e-02 3.004123e-01 < Electronic dipole moment: 15 3.681744e-02 -2.182145e-03 -8.630955e-05 3.688215e-02 9.358061e-02 -5.546460e-03 -2.193770e-04 9.374509e-02 < Electronic dipole moment: 16 -3.919391e-02 -4.816482e-02 6.760100e-03 6.246368e-02 -9.962100e-02 -1.224228e-01 1.718246e-02 1.587669e-01 < Electronic dipole moment: 17 1.822172e-03 -4.300294e-02 1.397689e-02 4.525403e-02 4.631500e-03 -1.093026e-01 3.552571e-02 1.150243e-01 < Electronic dipole moment: 18 -2.116231e-02 -6.910868e-02 -1.159847e-01 1.366613e-01 -5.378924e-02 -1.756568e-01 -2.948038e-01 3.473584e-01 < Electronic dipole moment: 19 1.026004e-01 6.614611e-02 1.706234e-02 1.232610e-01 2.607842e-01 1.681267e-01 4.336816e-02 3.132982e-01 < Electronic dipole moment: 20 -2.267864e-03 -5.370520e-02 4.405795e-02 6.950176e-02 -5.764337e-03 -1.365050e-01 1.119842e-01 1.766559e-01 < Electronic dipole moment: 21 3.706100e-02 2.902138e-02 -3.819580e-03 4.722655e-02 9.419968e-02 7.376501e-02 -9.708407e-03 1.200380e-01 < Electronic dipole moment: 22 -7.723541e-02 -7.928926e-02 4.893879e-02 1.210252e-01 -1.963129e-01 -2.015332e-01 1.243900e-01 3.076155e-01 < Electronic dipole moment: 23 1.499146e-03 -4.033234e-02 3.433095e-02 5.298641e-02 3.810449e-03 -1.025146e-01 8.726060e-02 1.346780e-01 < Electronic dipole moment: 24 -1.081718e-01 -5.772387e-02 -3.241784e-02 1.268231e-01 -2.749453e-01 -1.467195e-01 -8.239796e-02 3.223522e-01 < Electronic dipole moment: 25 -3.239234e-02 -3.534174e-02 -9.101440e-03 4.879691e-02 -8.233314e-02 -8.982976e-02 -2.313356e-02 1.240294e-01 < Electronic dipole moment: 26 -4.469804e-02 -3.044884e-02 -3.169672e-02 6.268755e-02 -1.136111e-01 -7.739324e-02 -8.056505e-02 1.593359e-01 < Electronic dipole moment: 27 2.043126e-02 -1.470858e-02 -8.300208e-03 2.650797e-02 5.193110e-02 -3.738549e-02 -2.109703e-02 6.737654e-02 < Electronic dipole moment: 28 -6.799176e-02 -7.141107e-02 -1.061599e-01 1.448873e-01 -1.728178e-01 -1.815089e-01 -2.698315e-01 3.682669e-01 < Electronic dipole moment: 29 3.705104e-02 2.296501e-02 -2.117867e-02 4.846346e-02 9.417437e-02 5.837125e-02 -5.383082e-02 1.231819e-01 < Electronic dipole moment: 30 1.603876e-02 -1.223350e-02 -6.492993e-02 6.799115e-02 4.076648e-02 -3.109446e-02 -1.650355e-01 1.728163e-01 < Electronic dipole moment: 31 -5.501888e-02 -6.500967e-02 6.510757e-02 1.072023e-01 -1.398441e-01 -1.652381e-01 1.654870e-01 2.724811e-01 < Electronic dipole moment: 32 7.576156e-02 4.979433e-02 1.286863e-02 9.156905e-02 1.925667e-01 1.265646e-01 3.270880e-02 2.327454e-01 < Electronic dipole moment: 33 -4.618976e-04 -2.729446e-02 4.334690e-02 5.122650e-02 -1.174027e-03 -6.937560e-02 1.101769e-01 1.302048e-01 < Electronic dipole moment: 34 -7.047216e-02 -2.674358e-02 9.780865e-03 7.600796e-02 -1.791224e-01 -6.797543e-02 2.486048e-02 1.931930e-01 < Electronic dipole moment: 35 2.755548e-02 3.053880e-02 7.699046e-04 4.114019e-02 7.003907e-02 7.762189e-02 1.956903e-03 1.045680e-01 < Electronic dipole moment: 36 -3.832259e-02 -4.757458e-02 -3.060081e-02 6.832548e-02 -9.740633e-02 -1.209225e-01 -7.777952e-02 1.736661e-01 < Electronic dipole moment: 37 3.501721e-02 -4.786109e-02 -4.797270e-03 5.949708e-02 8.900488e-02 -1.216508e-01 -1.219345e-02 1.512265e-01 < Electronic dipole moment: 38 3.338822e-02 -5.495820e-02 2.665053e-02 6.960911e-02 8.486441e-02 -1.396898e-01 6.773890e-02 1.769287e-01 < Electronic dipole moment: 39 6.082889e-03 -7.311324e-02 -1.289258e-01 1.483388e-01 1.546117e-02 -1.858354e-01 -3.276968e-01 3.770398e-01 < Electronic dipole moment: 40 7.262654e-02 -1.527074e-03 5.174880e-02 8.919015e-02 1.845983e-01 -3.881435e-03 1.315323e-01 2.266988e-01 < Electronic dipole moment: 41 6.264126e-02 -1.879652e-02 5.728924e-02 8.694420e-02 1.592182e-01 -4.777599e-02 1.456147e-01 2.209902e-01 < Electronic dipole moment: 42 4.714685e-02 1.452094e-02 -1.133675e-03 4.934540e-02 1.198354e-01 3.690856e-02 -2.881514e-03 1.254235e-01 < Electronic dipole moment: 43 -3.424479e-02 -8.066048e-02 2.839221e-02 9.211371e-02 -8.704160e-02 -2.050185e-01 7.216583e-02 2.341298e-01 < Electronic dipole moment: 44 -9.573145e-02 -6.578622e-02 -3.936680e-02 1.226462e-01 -2.433251e-01 -1.672119e-01 -1.000604e-01 3.117355e-01 < Electronic dipole moment: 45 -1.973946e-02 -6.476813e-02 -1.472678e-02 6.929239e-02 -5.017271e-02 -1.646242e-01 -3.743176e-02 1.761237e-01 < Electronic dipole moment: 46 -5.276977e-02 -9.380730e-02 -1.373911e-01 1.745302e-01 -1.341274e-01 -2.384344e-01 -3.492135e-01 4.436115e-01 < Electronic dipole moment: 47 8.872813e-02 4.920555e-02 1.644730e-02 1.027832e-01 2.255245e-01 1.250681e-01 4.180487e-02 2.612488e-01 < Electronic dipole moment: 48 -4.471492e-02 -8.800352e-02 6.086389e-02 1.159675e-01 -1.136540e-01 -2.236827e-01 1.547006e-01 2.947600e-01 < Electronic dipole moment: 49 -2.202950e-02 -1.213828e-02 -8.965900e-03 2.670251e-02 -5.599340e-02 -3.085245e-02 -2.278905e-02 6.787102e-02 < < | from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Transition dipole moment: 0 -> 1 -6.407394e-01 -2.926889e-01 -6.167849e-02 7.071195e-01 -1.628597e+00 -7.439412e-01 -1.567711e-01 1.797319e+00 < Transition dipole moment: 0 -> 2 7.678245e-02 1.175819e-01 1.420497e+00 1.427422e+00 1.951616e-01 2.988635e-01 3.610545e+00 3.628146e+00 < Transition dipole moment: 0 -> 3 3.095690e-01 1.278104e+00 -1.737228e-01 1.326485e+00 7.868461e-01 3.248617e+00 -4.415595e-01 3.371590e+00 < Transition dipole moment: 0 -> 4 9.477469e-02 2.213382e-01 1.494428e-01 2.833831e-01 2.408933e-01 5.625856e-01 3.798459e-01 7.202881e-01 < Transition dipole moment: 0 -> 5 9.664048e-04 6.561447e-02 -8.815326e-02 1.098963e-01 2.456357e-03 1.667754e-01 -2.240633e-01 2.793285e-01 < Transition dipole moment: 0 -> 6 4.884495e-02 1.474284e-02 -9.618448e-01 9.631971e-01 1.241515e-01 3.747256e-02 -2.444766e+00 2.448203e+00 < Transition dipole moment: 0 -> 7 2.397614e-01 -3.766689e-01 -6.134783e-01 7.587626e-01 6.094129e-01 -9.573970e-01 -1.559307e+00 1.928582e+00 < Transition dipole moment: 0 -> 8 9.433273e-01 -1.049849e+00 1.488070e-01 1.419223e+00 2.397699e+00 -2.668451e+00 3.782298e-01 3.607305e+00 < Transition dipole moment: 0 -> 9 1.433801e+00 3.229476e-01 -4.667637e-02 1.470463e+00 3.644360e+00 8.208512e-01 -1.186395e-01 3.737544e+00 < Transition dipole moment: 0 -> 10 2.335316e-04 -6.851517e-02 3.417653e-03 6.860075e-02 5.935782e-04 -1.741482e-01 8.686809e-03 1.743658e-01 < Transition dipole moment: 0 -> 11 -5.449401e-02 4.933806e-01 -4.936700e-02 4.988298e-01 -1.385100e-01 1.254049e+00 -1.254784e-01 1.267899e+00 < Transition dipole moment: 0 -> 12 1.544301e-02 -1.255808e-01 -1.746452e-02 1.277264e-01 3.925223e-02 -3.191947e-01 -4.439040e-02 3.246483e-01 < Transition dipole moment: 0 -> 13 -2.103872e-02 4.814985e-02 2.431108e-01 2.487245e-01 -5.347511e-02 1.223847e-01 6.179261e-01 6.321948e-01 < Transition dipole moment: 0 -> 14 4.071791e-03 3.036448e-02 -9.803435e-03 3.216658e-02 1.034946e-02 7.717884e-02 -2.491785e-02 8.175930e-02 < Transition dipole moment: 0 -> 15 -3.348510e-03 9.159520e-03 1.713572e-02 1.971655e-02 -8.511065e-03 2.328118e-02 4.355466e-02 5.011447e-02 < Transition dipole moment: 0 -> 16 -2.232833e-02 -1.478461e-02 -3.093591e-01 3.105161e-01 -5.675298e-02 -3.757875e-02 -7.863127e-01 7.892532e-01 < Transition dipole moment: 0 -> 17 -6.804685e-02 -3.477003e-01 3.087304e-02 3.556388e-01 -1.729579e-01 -8.837661e-01 7.847147e-02 9.039440e-01 < Transition dipole moment: 0 -> 18 -9.461267e-03 -4.979544e-02 -1.463252e-02 5.275616e-02 -2.404815e-02 -1.265674e-01 -3.719217e-02 1.340928e-01 < Transition dipole moment: 0 -> 19 2.309361e-03 5.722740e-03 -7.761688e-03 9.915982e-03 5.869811e-03 1.454576e-02 -1.972825e-02 2.520392e-02 < Transition dipole moment: 0 -> 20 1.048926e-01 -8.627913e-02 -2.219761e-02 1.376201e-01 2.666105e-01 -2.192997e-01 -5.642071e-02 3.497954e-01 < Transition dipole moment: 0 -> 21 4.069758e-03 4.597139e-03 3.245620e-04 6.148330e-03 1.034429e-02 1.168476e-02 8.249546e-04 1.562750e-02 < Transition dipole moment: 0 -> 22 -6.757787e-03 -1.087198e-03 -5.919674e-03 9.049432e-03 -1.717658e-02 -2.763382e-03 -1.504631e-02 2.300137e-02 < Transition dipole moment: 0 -> 23 -1.144670e-02 8.411930e-04 -1.294816e-03 1.155037e-02 -2.909461e-02 2.138100e-03 -3.291094e-03 2.935811e-02 < Transition dipole moment: 0 -> 24 -2.571478e-03 -3.464919e-04 1.183117e-02 1.211235e-02 -6.536045e-03 -8.806947e-04 3.007184e-02 3.078654e-02 < Transition dipole moment: 0 -> 25 -1.903349e-03 1.860544e-02 -2.412518e-02 3.052555e-02 -4.837833e-03 4.729031e-02 -6.132010e-02 7.758823e-02 < Transition dipole moment: 0 -> 26 -2.007910e-03 -3.763327e-04 1.218698e-02 1.235701e-02 -5.103598e-03 -9.565425e-04 3.097621e-02 3.140840e-02 < Transition dipole moment: 0 -> 27 2.833863e-03 1.880748e-02 -6.939512e-03 2.024621e-02 7.202963e-03 4.780386e-02 -1.763848e-02 5.146074e-02 < Transition dipole moment: 0 -> 28 2.006292e-01 -3.608250e-01 -9.240017e-02 4.230656e-01 5.099486e-01 -9.171257e-01 -2.348579e-01 1.075326e+00 < Transition dipole moment: 0 -> 29 2.019116e-02 -3.101393e-02 2.144750e-01 2.176443e-01 5.132082e-02 -7.882956e-02 5.451411e-01 5.531968e-01 < Transition dipole moment: 0 -> 30 -1.127328e-02 8.509827e-03 -7.080947e-01 7.082356e-01 -2.865382e-02 2.162983e-02 -1.799798e+00 1.800156e+00 < Transition dipole moment: 0 -> 31 -1.589139e-02 4.632982e-03 4.721805e-02 5.003544e-02 -4.039190e-02 1.177587e-02 1.200163e-01 1.271774e-01 < Transition dipole moment: 0 -> 32 -1.149870e-01 -3.520250e-01 -2.369467e-02 3.710863e-01 -2.922678e-01 -8.947586e-01 -6.022586e-02 9.432076e-01 < Transition dipole moment: 0 -> 33 -2.614863e-02 -6.934440e-02 4.294003e-02 8.565188e-02 -6.646321e-02 -1.762559e-01 1.091427e-01 2.177054e-01 < Transition dipole moment: 0 -> 34 7.598812e-04 -5.916519e-02 5.238242e-01 5.271555e-01 1.931426e-03 -1.503830e-01 1.331429e+00 1.339896e+00 < Transition dipole moment: 0 -> 35 3.882114e-02 7.293350e-01 2.204828e-02 7.307002e-01 9.867352e-02 1.853785e+00 5.604115e-02 1.857255e+00 < Transition dipole moment: 0 -> 36 6.161437e-03 -9.249359e-04 -1.946043e-03 6.527319e-03 1.566081e-02 -2.350953e-03 -4.946348e-03 1.659079e-02 < Transition dipole moment: 0 -> 37 8.278937e-03 1.554952e-03 -5.856182e-04 8.444029e-03 2.104296e-02 3.952295e-03 -1.488493e-03 2.146259e-02 < Transition dipole moment: 0 -> 38 -1.193448e-02 6.247596e-03 3.441483e-03 1.390353e-02 -3.033443e-02 1.587981e-02 8.747380e-03 3.533925e-02 < Transition dipole moment: 0 -> 39 -2.025361e-02 5.539421e-03 9.941805e-02 1.016112e-01 -5.147955e-02 1.407981e-02 2.526955e-01 2.582700e-01 < Transition dipole moment: 0 -> 40 -8.136619e-02 8.234408e-02 -5.054430e-03 1.158730e-01 -2.068123e-01 2.092978e-01 -1.284708e-02 2.945199e-01 < Transition dipole moment: 0 -> 41 -1.706292e-02 -2.696900e-02 -4.775249e-03 3.226876e-02 -4.336962e-02 -6.854837e-02 -1.213748e-02 8.201903e-02 < Transition dipole moment: 0 -> 42 8.339661e-01 -1.081240e-02 -7.327408e-04 8.340365e-01 2.119731e+00 -2.748238e-02 -1.862442e-03 2.119910e+00 < Transition dipole moment: 0 -> 43 7.419642e-01 -4.781177e-03 2.921555e-03 7.419854e-01 1.885885e+00 -1.215254e-02 7.425853e-03 1.885939e+00 < Transition dipole moment: 0 -> 44 -2.534637e-02 1.089563e-03 4.687493e-02 5.329996e-02 -6.442406e-02 2.769394e-03 1.191442e-01 1.354750e-01 < Transition dipole moment: 0 -> 45 -9.267851e-02 5.448268e-02 -4.154045e-03 1.075868e-01 -2.355653e-01 1.384812e-01 -1.055853e-02 2.734585e-01 < Transition dipole moment: 0 -> 46 9.900513e-03 -8.284270e-04 -2.570155e-03 1.026217e-02 2.516460e-02 -2.105652e-03 -6.532685e-03 2.608384e-02 < Transition dipole moment: 0 -> 47 4.873400e-02 5.880298e-04 -9.460858e-04 4.874673e-02 1.238695e-01 1.494623e-03 -2.404711e-03 1.239019e-01 < Transition dipole moment: 0 -> 48 7.957341e-01 -1.831051e-03 2.798948e-03 7.957411e-01 2.022555e+00 -4.654068e-03 7.114218e-03 2.022573e+00 < Transition dipole moment: 0 -> 49 -5.628017e-03 6.742993e-03 2.281331e-03 9.074525e-03 -1.430500e-02 1.713898e-02 5.798567e-03 2.306515e-02 < < < ********** DONE: AM1-CIS ********** < < < Energies: < | kind | [a.u.] | [eV] | < Core kinetic: 5.320576e-05 1.447814e-03 < Core repulsion: 2.193170e+01 5.967968e+02 < Electronic < (inc. core rep.): -1.216948e+01 -3.311509e+02 < Total: -1.216942e+01 -3.311495e+02 < Error: 2.292038e-07 6.237002e-06 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 6.951391e-05 3.778086e-02 -6.531342e-07 3.678517e-05 1.999277e-02 -3.456238e-07 < Atom coordinates: 1 C 2.822800e+00 -2.833940e-02 3.779285e-03 1.493761e+00 -1.499656e-02 1.999911e-03 < Atom coordinates: 2 H -6.615859e-01 1.967692e+00 1.881010e-03 -3.500962e-01 1.041258e+00 9.953874e-04 < Atom coordinates: 3 H -6.957354e-01 -9.836771e-01 -1.738652e+00 -3.681673e-01 -5.205395e-01 -9.200548e-01 < Atom coordinates: 4 H -6.993472e-01 -9.842684e-01 1.703900e+00 -3.700786e-01 -5.208524e-01 9.016649e-01 < Atom coordinates: 5 H 3.499752e+00 9.827628e-01 -1.702250e+00 1.851989e+00 5.200557e-01 -9.007919e-01 < Atom coordinates: 6 H 3.458373e+00 9.903258e-01 1.719826e+00 1.830092e+00 5.240578e-01 9.100927e-01 < Atom coordinates: 7 H 3.515049e+00 -1.965758e+00 -2.095472e-06 1.860084e+00 -1.040234e+00 -1.108876e-06 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.409688e+00 4.008515e-03 9.965584e-04 7.459748e-01 2.121215e-03 5.273560e-04 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04 < < | i-th | atom type | px[a.u.] | py[a.u.] | pz[a.u.] | | px[u] | py[u] | pz[u] | [u] = [(g/Mol)*(angst/fs)] < Atom momenta: 0 C 5.888177e-03 -1.156516e-03 -5.533470e-05 4.906246e-01 -9.636520e-02 -4.610691e-03 < Atom momenta: 1 C -6.198671e-03 5.498196e-04 -1.415916e-05 -5.164961e-01 4.581299e-02 -1.179793e-03 < Atom momenta: 2 H -1.291231e-03 2.119372e-03 -6.192131e-05 -1.075901e-01 1.765939e-01 -5.159512e-03 < Atom momenta: 3 H -9.037011e-04 -5.302386e-04 -7.351233e-04 -7.529971e-02 -4.418144e-02 -6.125318e-02 < Atom momenta: 4 H -1.054960e-03 -7.029756e-04 8.704090e-04 -8.790314e-02 -5.857452e-02 7.252568e-02 < Atom momenta: 5 H 1.196880e-03 7.472308e-04 -1.233160e-03 9.972848e-02 6.226203e-02 -1.027515e-01 < Atom momenta: 6 H 1.237361e-03 7.757676e-04 1.244178e-03 1.031015e-01 6.463982e-02 1.036695e-01 < Atom momenta: 7 H 1.126144e-03 -1.802459e-03 -1.488843e-05 9.383449e-02 -1.501876e-01 -1.240559e-03 < < Time in [fs]: 0.150000 < ========== DONE: MD step 3 < < ========== START: MD step 4 < ********** START: AM1-SCF ********** < | RMS density | DIIS error | DIIS on/off | damping on/off | < < < < AM1-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.235156e+00 -3.361057e+01 < Energy of MO: 1 occ -8.655277e-01 -2.355240e+01 < Energy of MO: 2 occ -5.570525e-01 -1.515829e+01 < Energy of MO: 3 occ -5.516479e-01 -1.501122e+01 < Energy of MO: 4 occ -4.786303e-01 -1.302430e+01 < Energy of MO: 5 occ -4.379350e-01 -1.191691e+01 < Energy of MO: 6 occ -4.317207e-01 -1.174781e+01 < Energy of MO: 7 unocc 1.524201e-01 4.147594e+00 < Energy of MO: 8 unocc 1.566002e-01 4.261341e+00 < Energy of MO: 9 unocc 1.686565e-01 4.589414e+00 < Energy of MO: 10 unocc 1.840647e-01 5.008695e+00 < Energy of MO: 11 unocc 1.860765e-01 5.063439e+00 < Energy of MO: 12 unocc 1.889766e-01 5.142356e+00 < Energy of MO: 13 unocc 1.950140e-01 5.306642e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.246039e+01 -3.390671e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.193084e+01 5.967733e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -1.958568e-02 -3.304924e-02 -1.353371e-02 4.073098e-02 -4.978185e-02 -8.400281e-02 -3.439925e-02 1.035278e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 8.049624e-03 -2.181451e-02 5.991446e-04 2.326002e-02 2.046011e-02 -5.544697e-02 1.522874e-03 5.912108e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -2.763531e-02 -1.123473e-02 -1.413285e-02 3.301010e-02 -7.024196e-02 -2.855584e-02 -3.592213e-02 8.390332e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.164434e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.148278e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 7.498486e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 6.944833e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 7.030753e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 7.042941e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 7.029924e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 7.580181e-02 < < ********** DONE: AM1-SCF ********** < < < ********** START: AM1-CIS ********** < ----------- START: Calculation of the CIS matrix ----------- < ----------- DONE: Calculation of the CIS matrix ----------- < < ====== START: Direct-CIS ===== < < ====== DONE: Direct-CIS ===== < < < | i-th | e[a.u.] | e[eV] | dominant eigenvector coefficients (occ. -> vir.) | < Excitation energies: 1 2.908702e-01 7.915043e+00 7.073907e-01 (6 -> 7) < Excitation energies: 2 3.075722e-01 8.369531e+00 6.083023e-01 (6 -> 11) < Excitation energies: 3 3.114245e-01 8.474359e+00 5.193729e-01 (5 -> 11) < Excitation energies: 4 3.126056e-01 8.506500e+00 6.439963e-01 (6 -> 12) < Excitation energies: 5 3.178457e-01 8.649092e+00 5.953217e-01 (5 -> 13) < Excitation energies: 6 3.182875e-01 8.661112e+00 7.451706e-01 (6 -> 8) < Excitation energies: 7 3.239730e-01 8.815826e+00 6.192891e-01 (6 -> 9) < Excitation energies: 8 3.257989e-01 8.865511e+00 7.510746e-01 (5 -> 9) < Excitation energies: 9 3.279934e-01 8.925227e+00 5.217862e-01 (4 -> 11) < Excitation energies: 10 3.316100e-01 9.023640e+00 5.454561e-01 (5 -> 13) < Excitation energies: 11 3.426212e-01 9.323272e+00 -4.962971e-01 (5 -> 8) < Excitation energies: 12 3.446593e-01 9.378732e+00 5.703317e-01 (5 -> 10) < Excitation energies: 13 3.471327e-01 9.446036e+00 -4.813267e-01 (4 -> 7) < Excitation energies: 14 3.617187e-01 9.842946e+00 6.484912e-01 (5 -> 12) < Excitation energies: 15 3.642442e-01 9.911667e+00 8.031659e-01 (6 -> 13) < Excitation energies: 16 3.679595e-01 1.001277e+01 8.149150e-01 (4 -> 7) < Excitation energies: 17 3.757523e-01 1.022482e+01 7.795173e-01 (4 -> 8) < Excitation energies: 18 3.784478e-01 1.029817e+01 8.942784e-01 (4 -> 10) < Excitation energies: 19 3.823045e-01 1.040312e+01 -7.325780e-01 (4 -> 12) < Excitation energies: 20 3.928029e-01 1.068880e+01 -7.035224e-01 (4 -> 9) < Excitation energies: 21 4.089323e-01 1.112770e+01 8.025914e-01 (4 -> 13) < Excitation energies: 22 4.275023e-01 1.163302e+01 7.173448e-01 (3 -> 9) < Excitation energies: 23 4.326191e-01 1.177226e+01 7.208710e-01 (2 -> 9) < Excitation energies: 24 4.606885e-01 1.253607e+01 9.191776e-01 (3 -> 7) < Excitation energies: 25 4.644058e-01 1.263723e+01 7.511534e-01 (3 -> 8) < Excitation energies: 26 4.662114e-01 1.268636e+01 7.813020e-01 (2 -> 7) < Excitation energies: 27 4.714134e-01 1.282791e+01 8.800006e-01 (2 -> 8) < Excitation energies: 28 4.831151e-01 1.314634e+01 8.564512e-01 (3 -> 10) < Excitation energies: 29 4.869844e-01 1.325163e+01 6.569486e-01 (3 -> 12) < Excitation energies: 30 4.897489e-01 1.332685e+01 7.113149e-01 (2 -> 10) < Excitation energies: 31 4.945751e-01 1.345818e+01 5.875754e-01 (3 -> 11) < Excitation energies: 32 4.948491e-01 1.346564e+01 6.749902e-01 (2 -> 12) < Excitation energies: 33 5.001914e-01 1.361101e+01 5.509139e-01 (2 -> 11) < Excitation energies: 34 5.061256e-01 1.377249e+01 9.109881e-01 (3 -> 13) < Excitation energies: 35 5.093227e-01 1.385949e+01 7.967578e-01 (2 -> 13) < Excitation energies: 36 7.534210e-01 2.050179e+01 9.839525e-01 (1 -> 7) < Excitation energies: 37 7.561722e-01 2.057666e+01 9.757601e-01 (1 -> 8) < Excitation energies: 38 7.648167e-01 2.081189e+01 8.694472e-01 (1 -> 9) < Excitation energies: 39 7.831753e-01 2.131146e+01 9.175991e-01 (1 -> 10) < Excitation energies: 40 7.867171e-01 2.140783e+01 -6.450461e-01 (1 -> 12) < Excitation energies: 41 7.886289e-01 2.145986e+01 5.916002e-01 (1 -> 12) < Excitation energies: 42 8.040884e-01 2.188053e+01 8.840635e-01 (1 -> 13) < Excitation energies: 43 1.073156e+00 2.920230e+01 7.694967e-01 (0 -> 9) < Excitation energies: 44 1.118141e+00 3.042641e+01 9.864994e-01 (0 -> 7) < Excitation energies: 45 1.122558e+00 3.054660e+01 9.489415e-01 (0 -> 8) < Excitation energies: 46 1.142561e+00 3.109091e+01 9.225644e-01 (0 -> 10) < Excitation energies: 47 1.147343e+00 3.122105e+01 -7.925679e-01 (0 -> 12) < Excitation energies: 48 1.151749e+00 3.134093e+01 6.447176e-01 (0 -> 11) < Excitation energies: 49 1.165839e+00 3.172435e+01 9.137710e-01 (0 -> 13) < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total dipole moment: 0 -1.958568e-02 -3.304924e-02 -1.353371e-02 4.073098e-02 -4.978185e-02 -8.400281e-02 -3.439925e-02 1.035278e-01 < Total dipole moment: 1 -1.755846e-02 -3.341626e-02 -2.191981e-02 4.365116e-02 -4.462917e-02 -8.493567e-02 -5.571462e-02 1.109502e-01 < Total dipole moment: 2 -3.225320e-02 -8.459850e-02 5.287938e-02 1.048494e-01 -8.197948e-02 -2.150280e-01 1.344060e-01 2.665007e-01 < Total dipole moment: 3 -5.256610e-02 -6.045033e-02 2.546607e-02 8.405925e-02 -1.336097e-01 -1.536495e-01 6.472831e-02 2.136574e-01 < Total dipole moment: 4 9.385194e-02 4.028684e-02 -1.039556e-02 1.026610e-01 2.385479e-01 1.023990e-01 -2.642288e-02 2.609383e-01 < Total dipole moment: 5 -1.618982e-02 -2.853810e-02 -2.952767e-02 4.414088e-02 -4.115044e-02 -7.253663e-02 -7.505188e-02 1.121949e-01 < Total dipole moment: 6 6.045444e-02 -1.701912e-02 -6.159823e-04 6.280740e-02 1.536599e-01 -4.325829e-02 -1.565671e-03 1.596405e-01 < Total dipole moment: 7 -9.047348e-03 -3.118647e-02 -1.320478e-02 3.505448e-02 -2.299607e-02 -7.926811e-02 -3.356322e-02 8.909962e-02 < Total dipole moment: 8 -2.667899e-02 -4.279994e-02 9.756199e-03 5.136912e-02 -6.781123e-02 -1.087866e-01 2.479779e-02 1.305673e-01 < Total dipole moment: 9 -4.113964e-02 -6.981887e-02 3.256876e-02 8.733767e-02 -1.045666e-01 -1.774619e-01 8.278156e-02 2.219903e-01 < Total dipole moment: 10 8.231956e-03 5.611084e-03 -2.290916e-02 2.498157e-02 2.092355e-02 1.426196e-02 -5.822929e-02 6.349684e-02 < Total dipole moment: 11 -3.885569e-02 -5.412821e-02 3.266345e-05 6.663054e-02 -9.876134e-02 -1.375802e-01 8.302223e-05 1.693580e-01 < Total dipole moment: 12 1.577437e-03 -2.897976e-02 -2.596215e-02 3.894031e-02 4.009447e-03 -7.365923e-02 -6.598921e-02 9.897643e-02 < Total dipole moment: 13 -1.220093e-02 -3.420801e-02 -2.536375e-03 3.640719e-02 -3.101167e-02 -8.694811e-02 -6.446823e-03 9.253788e-02 < Total dipole moment: 14 7.461905e-02 4.385510e-02 -3.619976e-02 9.381735e-02 1.896627e-01 1.114686e-01 -9.201064e-02 2.384600e-01 < Total dipole moment: 15 9.173124e-03 -1.343230e-02 -1.423589e-02 2.161559e-02 2.331576e-02 -3.414152e-02 -3.618404e-02 5.494135e-02 < Total dipole moment: 16 -6.675433e-02 -5.937636e-02 -7.337600e-03 8.964114e-02 -1.696726e-01 -1.509197e-01 -1.865032e-02 2.278451e-01 < Total dipole moment: 17 -2.581022e-02 -5.428801e-02 -5.645791e-05 6.011122e-02 -6.560306e-02 -1.379864e-01 -1.435017e-04 1.527875e-01 < Total dipole moment: 18 -4.888643e-02 -8.039455e-02 -1.301867e-01 1.606292e-01 -1.242569e-01 -2.043426e-01 -3.309017e-01 4.082788e-01 < Total dipole moment: 19 7.514146e-02 5.506711e-02 2.790921e-03 9.320094e-02 1.909906e-01 1.399667e-01 7.093814e-03 2.368932e-01 < Total dipole moment: 20 -2.984495e-02 -6.491484e-02 2.992243e-02 7.745973e-02 -7.585832e-02 -1.649971e-01 7.605526e-02 1.968830e-01 < Total dipole moment: 21 9.506148e-03 1.778561e-02 -1.798633e-02 2.702227e-02 2.416222e-02 4.520652e-02 -4.571670e-02 6.868376e-02 < Total dipole moment: 22 -1.048597e-01 -9.057648e-02 3.503128e-02 1.429225e-01 -2.665269e-01 -2.302225e-01 8.904065e-02 3.632729e-01 < Total dipole moment: 23 -2.621962e-02 -5.165534e-02 2.041928e-02 6.142222e-02 -6.664365e-02 -1.312948e-01 5.190066e-02 1.561198e-01 < Total dipole moment: 24 -1.355987e-01 -6.890586e-02 -4.650607e-02 1.590529e-01 -3.446575e-01 -1.751413e-01 -1.182067e-01 4.042723e-01 < Total dipole moment: 25 -5.986973e-02 -4.652929e-02 -2.322495e-02 7.930169e-02 -1.521737e-01 -1.182657e-01 -5.903195e-02 2.015648e-01 < Total dipole moment: 26 -7.218883e-02 -4.164671e-02 -4.580979e-02 9.510106e-02 -1.834857e-01 -1.058554e-01 -1.164369e-01 2.417228e-01 < Total dipole moment: 27 -7.110724e-03 -2.591619e-02 -2.243719e-02 3.500913e-02 -1.807366e-02 -6.587241e-02 -5.702965e-02 8.898434e-02 < Total dipole moment: 28 -9.563872e-02 -8.267054e-02 -1.203367e-01 1.745339e-01 -2.430894e-01 -2.101276e-01 -3.058653e-01 4.436211e-01 < Total dipole moment: 29 9.548252e-03 1.183825e-02 -3.546505e-02 3.858864e-02 2.426924e-02 3.008984e-02 -9.014318e-02 9.808256e-02 < Total dipole moment: 30 -1.153276e-02 -2.339289e-02 -7.908800e-02 8.327751e-02 -2.931336e-02 -5.945882e-02 -2.010217e-01 2.116704e-01 < Total dipole moment: 31 -8.270010e-02 -7.635528e-02 5.112084e-02 1.236235e-01 -2.102027e-01 -1.940758e-01 1.299362e-01 3.142197e-01 < Total dipole moment: 32 4.845929e-02 3.886592e-02 -1.510690e-03 6.213811e-02 1.231713e-01 9.878732e-02 -3.839792e-03 1.579394e-01 < Total dipole moment: 33 -2.814286e-02 -3.862179e-02 2.927137e-02 5.603995e-02 -7.153202e-02 -9.816683e-02 7.440040e-02 1.424394e-01 < Total dipole moment: 34 -9.791272e-02 -3.793912e-02 -4.361269e-03 1.050966e-01 -2.488694e-01 -9.643163e-02 -1.108524e-02 2.671290e-01 < Total dipole moment: 35 3.930855e-05 1.932643e-02 -1.337968e-02 2.350592e-02 9.991238e-05 4.912290e-02 -3.400776e-02 5.974610e-02 < Total dipole moment: 36 -6.581640e-02 -5.872360e-02 -4.466793e-02 9.887105e-02 -1.672886e-01 -1.492605e-01 -1.135346e-01 2.513052e-01 < Total dipole moment: 37 7.460376e-03 -5.900488e-02 -1.892921e-02 6.241432e-02 1.896239e-02 -1.499755e-01 -4.811326e-02 1.586414e-01 < Total dipole moment: 38 5.612139e-03 -6.622264e-02 1.271950e-02 6.766624e-02 1.426464e-02 -1.683212e-01 3.232976e-02 1.719905e-01 < Total dipole moment: 39 -2.169871e-02 -8.435728e-02 -1.431123e-01 1.675354e-01 -5.515264e-02 -2.144149e-01 -3.637552e-01 4.258326e-01 < Total dipole moment: 40 4.511096e-02 -1.258695e-02 3.757737e-02 6.004572e-02 1.146606e-01 -3.199283e-02 9.551216e-02 1.526210e-01 < Total dipole moment: 41 3.501962e-02 -2.994660e-02 4.317276e-02 6.314317e-02 8.901102e-02 -7.611668e-02 1.097342e-01 1.604940e-01 < Total dipole moment: 42 1.955006e-02 3.315744e-03 -1.526782e-02 2.502609e-02 4.969130e-02 8.427782e-03 -3.880692e-02 6.360998e-02 < Total dipole moment: 43 -6.188952e-02 -9.191581e-02 1.449207e-02 1.117535e-01 -1.573075e-01 -2.336267e-01 3.683517e-02 2.840492e-01 < Total dipole moment: 44 -1.231183e-01 -7.692594e-02 -5.342617e-02 1.546934e-01 -3.129354e-01 -1.955263e-01 -1.357958e-01 3.931916e-01 < Total dipole moment: 45 -4.721564e-02 -7.592090e-02 -2.884153e-02 9.394218e-02 -1.200102e-01 -1.929717e-01 -7.330787e-02 2.387773e-01 < Total dipole moment: 46 -8.045209e-02 -1.050508e-01 -1.515510e-01 2.011863e-01 -2.044889e-01 -2.670126e-01 -3.852043e-01 5.113646e-01 < Total dipole moment: 47 6.138559e-02 3.825314e-02 2.155077e-03 7.236117e-02 1.560266e-01 9.722981e-02 5.477659e-03 1.839238e-01 < Total dipole moment: 48 -7.232067e-02 -9.925117e-02 4.682572e-02 1.314295e-01 -1.838208e-01 -2.522713e-01 1.190191e-01 3.340606e-01 < Total dipole moment: 49 -4.946753e-02 -2.329704e-02 -2.309967e-02 5.935809e-02 -1.257339e-01 -5.921518e-02 -5.871351e-02 1.508733e-01 < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic dipole moment: 0 8.049624e-03 -2.181451e-02 5.991446e-04 2.326002e-02 2.046011e-02 -5.544697e-02 1.522874e-03 5.912108e-02 < Electronic dipole moment: 1 1.007684e-02 -2.218153e-02 -7.786963e-03 2.557733e-02 2.561279e-02 -5.637984e-02 -1.979249e-02 6.501110e-02 < Electronic dipole moment: 2 -4.617895e-03 -7.336377e-02 6.701223e-02 9.946963e-02 -1.173752e-02 -1.864722e-01 1.703281e-01 2.528266e-01 < Electronic dipole moment: 3 -2.493079e-02 -4.921561e-02 3.959892e-02 6.791019e-02 -6.336776e-02 -1.250936e-01 1.006504e-01 1.726105e-01 < Electronic dipole moment: 4 1.214872e-01 5.152157e-02 3.737290e-03 1.320136e-01 3.087898e-01 1.309548e-01 9.499245e-03 3.355452e-01 < Electronic dipole moment: 5 1.144548e-02 -1.730337e-02 -1.539483e-02 2.583421e-02 2.909152e-02 -4.398079e-02 -3.912975e-02 6.566402e-02 < Electronic dipole moment: 6 8.808975e-02 -5.784388e-03 1.351687e-02 8.930828e-02 2.239018e-01 -1.470245e-02 3.435646e-02 2.269990e-01 < Electronic dipole moment: 7 1.858796e-02 -1.995174e-02 9.280649e-04 2.728453e-02 4.724589e-02 -5.071227e-02 2.358906e-03 6.935036e-02 < Electronic dipole moment: 8 9.563215e-04 -3.156521e-02 2.388905e-02 3.959752e-02 2.430727e-03 -8.023078e-02 6.071992e-02 1.006469e-01 < Electronic dipole moment: 9 -1.350433e-02 -5.858414e-02 4.670161e-02 7.612824e-02 -3.432460e-02 -1.489061e-01 1.187037e-01 1.934987e-01 < Electronic dipole moment: 10 3.586726e-02 1.684581e-02 -8.776312e-03 4.058652e-02 9.116551e-02 4.281779e-02 -2.230716e-02 1.031607e-01 < Electronic dipole moment: 11 -1.122039e-02 -4.289348e-02 1.416551e-02 4.654471e-02 -2.851938e-02 -1.090244e-01 3.600515e-02 1.183049e-01 < Electronic dipole moment: 12 2.921274e-02 -1.774504e-02 -1.182930e-02 3.616909e-02 7.425141e-02 -4.510339e-02 -3.006708e-02 9.193267e-02 < Electronic dipole moment: 13 1.543438e-02 -2.297328e-02 1.159647e-02 3.000783e-02 3.923029e-02 -5.839227e-02 2.947531e-02 7.627232e-02 < Electronic dipole moment: 14 1.022544e-01 5.508983e-02 -2.206691e-02 1.182277e-01 2.599047e-01 1.400244e-01 -5.608851e-02 3.005049e-01 < Electronic dipole moment: 15 3.680843e-02 -2.197575e-03 -1.030429e-04 3.687412e-02 9.355772e-02 -5.585679e-03 -2.619090e-04 9.372468e-02 < Electronic dipole moment: 16 -3.911902e-02 -4.814163e-02 6.795250e-03 6.240265e-02 -9.943066e-02 -1.223638e-01 1.727181e-02 1.586117e-01 < Electronic dipole moment: 17 1.825084e-03 -4.305328e-02 1.407639e-02 4.533278e-02 4.638903e-03 -1.094306e-01 3.577863e-02 1.152245e-01 < Electronic dipole moment: 18 -2.125113e-02 -6.915982e-02 -1.160539e-01 1.367596e-01 -5.401499e-02 -1.757868e-01 -2.949795e-01 3.476083e-01 < Electronic dipole moment: 19 1.027768e-01 6.630184e-02 1.692377e-02 1.234723e-01 2.612325e-01 1.685225e-01 4.301594e-02 3.138354e-01 < Electronic dipole moment: 20 -2.209646e-03 -5.368011e-02 4.405528e-02 6.947881e-02 -5.616360e-03 -1.364413e-01 1.119774e-01 1.765976e-01 < Electronic dipole moment: 21 3.714146e-02 2.902034e-02 -3.853479e-03 4.729183e-02 9.440418e-02 7.376236e-02 -9.794568e-03 1.202039e-01 < Electronic dipole moment: 22 -7.722442e-02 -7.934175e-02 4.916413e-02 1.211439e-01 -1.962849e-01 -2.016666e-01 1.249628e-01 3.079170e-01 < Electronic dipole moment: 23 1.415683e-03 -4.042061e-02 3.455213e-02 5.319473e-02 3.598309e-03 -1.027390e-01 8.782278e-02 1.352076e-01 < Electronic dipole moment: 24 -1.079634e-01 -5.767113e-02 -3.237322e-02 1.266099e-01 -2.744156e-01 -1.465854e-01 -8.228454e-02 3.218104e-01 < Electronic dipole moment: 25 -3.223443e-02 -3.529456e-02 -9.092102e-03 4.865625e-02 -8.193176e-02 -8.970984e-02 -2.310982e-02 1.236719e-01 < Electronic dipole moment: 26 -4.455352e-02 -3.041198e-02 -3.167694e-02 6.255664e-02 -1.132438e-01 -7.729956e-02 -8.051477e-02 1.590032e-01 < Electronic dipole moment: 27 2.052458e-02 -1.468146e-02 -8.304337e-03 2.656626e-02 5.216830e-02 -3.731657e-02 -2.110752e-02 6.752470e-02 < Electronic dipole moment: 28 -6.800341e-02 -7.143582e-02 -1.062038e-01 1.449372e-01 -1.728475e-01 -1.815718e-01 -2.699432e-01 3.683937e-01 < Electronic dipole moment: 29 3.718356e-02 2.307298e-02 -2.133220e-02 4.868308e-02 9.451120e-02 5.864568e-02 -5.422105e-02 1.237401e-01 < Electronic dipole moment: 30 1.610255e-02 -1.215816e-02 -6.495515e-02 6.801680e-02 4.092860e-02 -3.090298e-02 -1.650996e-01 1.728815e-01 < Electronic dipole moment: 31 -5.506479e-02 -6.512056e-02 6.525369e-02 1.073818e-01 -1.399608e-01 -1.655200e-01 1.658584e-01 2.729375e-01 < Electronic dipole moment: 32 7.609460e-02 5.010064e-02 1.262216e-02 9.197707e-02 1.934132e-01 1.273432e-01 3.208234e-02 2.337824e-01 < Electronic dipole moment: 33 -5.075500e-04 -2.738707e-02 4.340422e-02 5.132480e-02 -1.290064e-03 -6.961099e-02 1.103225e-01 1.304546e-01 < Electronic dipole moment: 34 -7.027741e-02 -2.670439e-02 9.771581e-03 7.581242e-02 -1.786274e-01 -6.787579e-02 2.483689e-02 1.926960e-01 < Electronic dipole moment: 35 2.767462e-02 3.056116e-02 7.531698e-04 4.123634e-02 7.034187e-02 7.767874e-02 1.914367e-03 1.048124e-01 < Electronic dipole moment: 36 -3.818110e-02 -4.748887e-02 -3.053508e-02 6.815703e-02 -9.704669e-02 -1.207047e-01 -7.761244e-02 1.732379e-01 < Electronic dipole moment: 37 3.509568e-02 -4.777015e-02 -4.796360e-03 5.947015e-02 8.920435e-02 -1.214196e-01 -1.219113e-02 1.511581e-01 < Electronic dipole moment: 38 3.324745e-02 -5.498791e-02 2.685235e-02 6.964274e-02 8.450660e-02 -1.397653e-01 6.825189e-02 1.770142e-01 < Electronic dipole moment: 39 5.936595e-03 -7.312256e-02 -1.289794e-01 1.483841e-01 1.508932e-02 -1.858590e-01 -3.278331e-01 3.771548e-01 < Electronic dipole moment: 40 7.274627e-02 -1.352217e-03 5.171022e-02 8.926250e-02 1.849026e-01 -3.436994e-03 1.314343e-01 2.268827e-01 < Electronic dipole moment: 41 6.265493e-02 -1.871187e-02 5.730561e-02 8.694658e-02 1.592530e-01 -4.756085e-02 1.456564e-01 2.209962e-01 < Electronic dipole moment: 42 4.718536e-02 1.455047e-02 -1.134966e-03 4.939092e-02 1.199333e-01 3.698362e-02 -2.884795e-03 1.255392e-01 < Electronic dipole moment: 43 -3.425421e-02 -8.068108e-02 2.862492e-02 9.220723e-02 -8.706553e-02 -2.050709e-01 7.275730e-02 2.343675e-01 < Electronic dipole moment: 44 -9.548294e-02 -6.569121e-02 -3.929332e-02 1.223777e-01 -2.426935e-01 -1.669704e-01 -9.987368e-02 3.110531e-01 < Electronic dipole moment: 45 -1.958033e-02 -6.468617e-02 -1.470868e-02 6.916672e-02 -4.976825e-02 -1.644159e-01 -3.738574e-02 1.758043e-01 < Electronic dipole moment: 46 -5.281679e-02 -9.381607e-02 -1.374181e-01 1.745704e-01 -1.342469e-01 -2.384567e-01 -3.492821e-01 4.437137e-01 < Electronic dipole moment: 47 8.902090e-02 4.948787e-02 1.628793e-02 1.031459e-01 2.262686e-01 1.257856e-01 4.139979e-02 2.621707e-01 < Electronic dipole moment: 48 -4.468536e-02 -8.801644e-02 6.095857e-02 1.160156e-01 -1.135789e-01 -2.237155e-01 1.549413e-01 2.948823e-01 < Electronic dipole moment: 49 -2.183222e-02 -1.206231e-02 -8.966816e-03 2.650564e-02 -5.549199e-02 -3.065934e-02 -2.279138e-02 6.737064e-02 < < | from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Transition dipole moment: 0 -> 1 -6.412718e-01 -2.924594e-01 -6.161449e-02 7.075015e-01 -1.629951e+00 -7.433578e-01 -1.566085e-01 1.798290e+00 < Transition dipole moment: 0 -> 2 7.644817e-02 1.175539e-01 1.421714e+00 1.428613e+00 1.943119e-01 2.987924e-01 3.613638e+00 3.631173e+00 < Transition dipole moment: 0 -> 3 3.081372e-01 1.279501e+00 -1.738829e-01 1.327519e+00 7.832067e-01 3.252167e+00 -4.419663e-01 3.374217e+00 < Transition dipole moment: 0 -> 4 9.461194e-02 2.224877e-01 1.506548e-01 2.848668e-01 2.404796e-01 5.655076e-01 3.829263e-01 7.240593e-01 < Transition dipole moment: 0 -> 5 9.085285e-04 6.548698e-02 -8.591167e-02 1.080286e-01 2.309250e-03 1.664513e-01 -2.183657e-01 2.745814e-01 < Transition dipole moment: 0 -> 6 4.871658e-02 1.508401e-02 -9.593749e-01 9.607294e-01 1.238252e-01 3.833974e-02 -2.438488e+00 2.441931e+00 < Transition dipole moment: 0 -> 7 2.364137e-01 -3.729624e-01 -6.151756e-01 7.572538e-01 6.009037e-01 -9.479760e-01 -1.563621e+00 1.924748e+00 < Transition dipole moment: 0 -> 8 9.356438e-01 -1.051613e+00 1.474227e-01 1.415292e+00 2.378170e+00 -2.672933e+00 3.747113e-01 3.597314e+00 < Transition dipole moment: 0 -> 9 1.439606e+00 3.166479e-01 -4.606389e-02 1.474738e+00 3.659114e+00 8.048388e-01 -1.170827e-01 3.748412e+00 < Transition dipole moment: 0 -> 10 2.810612e-04 -6.824413e-02 3.367232e-03 6.832773e-02 7.143865e-04 -1.734593e-01 8.558652e-03 1.736718e-01 < Transition dipole moment: 0 -> 11 -5.477622e-02 4.931699e-01 -4.938492e-02 4.986540e-01 -1.392273e-01 1.253513e+00 -1.255240e-01 1.267452e+00 < Transition dipole moment: 0 -> 12 1.551811e-02 -1.255270e-01 -1.752633e-02 1.276911e-01 3.944310e-02 -3.190580e-01 -4.454748e-02 3.245585e-01 < Transition dipole moment: 0 -> 13 -2.113853e-02 4.819660e-02 2.429124e-01 2.485482e-01 -5.372881e-02 1.225036e-01 6.174219e-01 6.317466e-01 < Transition dipole moment: 0 -> 14 4.067104e-03 3.026150e-02 -9.767974e-03 3.205796e-02 1.033755e-02 7.691707e-02 -2.482772e-02 8.148323e-02 < Transition dipole moment: 0 -> 15 -3.353517e-03 9.154147e-03 1.708040e-02 1.966684e-02 -8.523792e-03 2.326753e-02 4.341405e-02 4.998813e-02 < Transition dipole moment: 0 -> 16 -2.233748e-02 -1.480069e-02 -3.098509e-01 3.110074e-01 -5.677622e-02 -3.761960e-02 -7.875627e-01 7.905022e-01 < Transition dipole moment: 0 -> 17 -6.810786e-02 -3.481791e-01 3.087464e-02 3.561188e-01 -1.731129e-01 -8.849832e-01 7.847554e-02 9.051639e-01 < Transition dipole moment: 0 -> 18 -9.408873e-03 -4.955148e-02 -1.463416e-02 5.251700e-02 -2.391498e-02 -1.259473e-01 -3.719633e-02 1.334849e-01 < Transition dipole moment: 0 -> 19 2.302119e-03 5.750141e-03 -7.769237e-03 9.936041e-03 5.851405e-03 1.461540e-02 -1.974743e-02 2.525490e-02 < Transition dipole moment: 0 -> 20 1.047971e-01 -8.620384e-02 -2.219359e-02 1.374994e-01 2.663676e-01 -2.191083e-01 -5.641048e-02 3.494886e-01 < Transition dipole moment: 0 -> 21 4.055801e-03 4.593664e-03 3.261813e-04 6.136584e-03 1.030882e-02 1.167593e-02 8.290703e-04 1.559764e-02 < Transition dipole moment: 0 -> 22 -6.756595e-03 -1.087171e-03 -5.919077e-03 9.048149e-03 -1.717356e-02 -2.763314e-03 -1.504480e-02 2.299810e-02 < Transition dipole moment: 0 -> 23 -1.144862e-02 8.378419e-04 -1.294928e-03 1.155204e-02 -2.909949e-02 2.129582e-03 -3.291380e-03 2.936237e-02 < Transition dipole moment: 0 -> 24 -2.567911e-03 -3.632693e-04 1.181286e-02 1.209421e-02 -6.526980e-03 -9.233385e-04 3.002530e-02 3.074041e-02 < Transition dipole moment: 0 -> 25 -1.900531e-03 1.860541e-02 -2.411896e-02 3.052045e-02 -4.830668e-03 4.729025e-02 -6.130430e-02 7.757525e-02 < Transition dipole moment: 0 -> 26 -2.007633e-03 -3.948455e-04 1.214464e-02 1.231579e-02 -5.102895e-03 -1.003597e-03 3.086859e-02 3.130362e-02 < Transition dipole moment: 0 -> 27 2.833381e-03 1.874834e-02 -6.928585e-03 2.018746e-02 7.201738e-03 4.765354e-02 -1.761071e-02 5.131142e-02 < Transition dipole moment: 0 -> 28 2.006440e-01 -3.608747e-01 -9.237253e-02 4.231090e-01 5.099863e-01 -9.172522e-01 -2.347876e-01 1.075436e+00 < Transition dipole moment: 0 -> 29 2.018848e-02 -3.100897e-02 2.142349e-01 2.174068e-01 5.131400e-02 -7.881695e-02 5.445310e-01 5.525932e-01 < Transition dipole moment: 0 -> 30 -1.127278e-02 8.496221e-03 -7.082514e-01 7.083920e-01 -2.865256e-02 2.159524e-02 -1.800196e+00 1.800553e+00 < Transition dipole moment: 0 -> 31 -1.563806e-02 5.376928e-03 4.703576e-02 4.985803e-02 -3.974798e-02 1.366679e-02 1.195530e-01 1.267265e-01 < Transition dipole moment: 0 -> 32 -1.150404e-01 -3.523545e-01 -2.353114e-02 3.714051e-01 -2.924036e-01 -8.955960e-01 -5.981020e-02 9.440177e-01 < Transition dipole moment: 0 -> 33 -2.611840e-02 -6.928286e-02 4.288149e-02 8.556347e-02 -6.638635e-02 -1.760995e-01 1.089939e-01 2.174807e-01 < Transition dipole moment: 0 -> 34 7.550858e-04 -5.923227e-02 5.238383e-01 5.271770e-01 1.919237e-03 -1.505535e-01 1.331464e+00 1.339951e+00 < Transition dipole moment: 0 -> 35 3.878522e-02 7.292519e-01 2.209376e-02 7.306167e-01 9.858220e-02 1.853574e+00 5.615675e-02 1.857043e+00 < Transition dipole moment: 0 -> 36 6.153017e-03 -9.256690e-04 -1.940015e-03 6.517679e-03 1.563941e-02 -2.352816e-03 -4.931026e-03 1.656629e-02 < Transition dipole moment: 0 -> 37 8.269066e-03 1.551628e-03 -5.895708e-04 8.434014e-03 2.101787e-02 3.943845e-03 -1.498540e-03 2.143713e-02 < Transition dipole moment: 0 -> 38 -1.191710e-02 6.244511e-03 3.438578e-03 1.388650e-02 -3.029025e-02 1.587197e-02 8.739996e-03 3.529598e-02 < Transition dipole moment: 0 -> 39 -2.023863e-02 5.534107e-03 9.937819e-02 1.015690e-01 -5.144148e-02 1.406630e-02 2.525942e-01 2.581626e-01 < Transition dipole moment: 0 -> 40 -8.125664e-02 8.227767e-02 -5.056852e-03 1.157490e-01 -2.065338e-01 2.091290e-01 -1.285324e-02 2.942046e-01 < Transition dipole moment: 0 -> 41 -1.691464e-02 -2.704793e-02 -4.775034e-03 3.225673e-02 -4.299274e-02 -6.874900e-02 -1.213693e-02 8.198845e-02 < Transition dipole moment: 0 -> 42 8.338886e-01 -1.080160e-02 -7.306137e-04 8.339589e-01 2.119534e+00 -2.745492e-02 -1.857035e-03 2.119712e+00 < Transition dipole moment: 0 -> 43 7.419416e-01 -4.777302e-03 2.922264e-03 7.419628e-01 1.885828e+00 -1.214269e-02 7.427655e-03 1.885882e+00 < Transition dipole moment: 0 -> 44 -2.532978e-02 1.086875e-03 4.686702e-02 5.328505e-02 -6.438188e-02 2.762560e-03 1.191241e-01 1.354371e-01 < Transition dipole moment: 0 -> 45 -9.257825e-02 5.446452e-02 -4.151305e-03 1.074912e-01 -2.353105e-01 1.384350e-01 -1.055157e-02 2.732153e-01 < Transition dipole moment: 0 -> 46 9.883364e-03 -8.290446e-04 -2.572477e-03 1.024626e-02 2.512101e-02 -2.107222e-03 -6.538585e-03 2.604340e-02 < Transition dipole moment: 0 -> 47 4.856761e-02 5.902561e-04 -9.460446e-04 4.858041e-02 1.234466e-01 1.500282e-03 -2.404606e-03 1.234791e-01 < Transition dipole moment: 0 -> 48 7.956787e-01 -1.834571e-03 2.799030e-03 7.956858e-01 2.022414e+00 -4.663014e-03 7.114427e-03 2.022432e+00 < Transition dipole moment: 0 -> 49 -5.624017e-03 6.735477e-03 2.278310e-03 9.065700e-03 -1.429483e-02 1.711988e-02 5.790888e-03 2.304272e-02 < < < ********** DONE: AM1-CIS ********** < < < Energies: < | kind | [a.u.] | [eV] | < Core kinetic: 9.442514e-05 2.569459e-03 < Core repulsion: 2.193084e+01 5.967733e+02 < Electronic < (inc. core rep.): -1.216952e+01 -3.311521e+02 < Total: -1.216942e+01 -3.311495e+02 < Error: 3.309167e-07 9.004774e-06 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 1.235586e-04 3.777025e-02 -1.161070e-06 6.538441e-05 1.998716e-02 -6.144120e-07 < Atom coordinates: 1 C 2.822743e+00 -2.833435e-02 3.779155e-03 1.493731e+00 -1.499389e-02 1.999843e-03 < Atom coordinates: 2 H -6.617272e-01 1.967924e+00 1.874236e-03 -3.501709e-01 1.041381e+00 9.918027e-04 < Atom coordinates: 3 H -6.958343e-01 -9.837351e-01 -1.738732e+00 -3.682196e-01 -5.205702e-01 -9.200973e-01 < Atom coordinates: 4 H -6.994626e-01 -9.843453e-01 1.703995e+00 -3.701397e-01 -5.208931e-01 9.017152e-01 < Atom coordinates: 5 H 3.499883e+00 9.828446e-01 -1.702385e+00 1.852058e+00 5.200989e-01 -9.008633e-01 < Atom coordinates: 6 H 3.458508e+00 9.904106e-01 1.719962e+00 1.830164e+00 5.241027e-01 9.101647e-01 < Atom coordinates: 7 H 3.515172e+00 -1.965955e+00 -3.724353e-06 1.860149e+00 -1.040339e+00 -1.970842e-06 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.409688e+00 4.008516e-03 9.965585e-04 7.459748e-01 2.121215e-03 5.273560e-04 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04 < < | i-th | atom type | px[a.u.] | py[a.u.] | pz[a.u.] | | px[u] | py[u] | pz[u] | [u] = [(g/Mol)*(angst/fs)] < Atom momenta: 0 C 7.848173e-03 -1.540683e-03 -7.377321e-05 6.539387e-01 -1.283754e-01 -6.147056e-03 < Atom momenta: 1 C -8.262005e-03 7.326105e-04 -1.881970e-05 -6.884207e-01 6.104381e-02 -1.568127e-03 < Atom momenta: 2 H -1.720298e-03 2.822437e-03 -8.250221e-05 -1.433416e-01 2.351759e-01 -6.874388e-03 < Atom momenta: 3 H -1.204286e-03 -7.060794e-04 -9.787776e-04 -1.003455e-01 -5.883314e-02 -8.155536e-02 < Atom momenta: 4 H -1.405845e-03 -9.362377e-04 1.159048e-03 -1.171402e-01 -7.801078e-02 9.657616e-02 < Atom momenta: 5 H 1.594938e-03 9.951419e-04 -1.642233e-03 1.328961e-01 8.291889e-02 -1.368369e-01 < Atom momenta: 6 H 1.648950e-03 1.033167e-03 1.656899e-03 1.373966e-01 8.608725e-02 1.380590e-01 < Atom momenta: 7 H 1.500373e-03 -2.400356e-03 -1.984143e-05 1.250166e-01 -2.000065e-01 -1.653261e-03 < < Time in [fs]: 0.200000 < ========== DONE: MD step 4 < < ========== START: MD step 5 < ********** START: AM1-SCF ********** < | RMS density | DIIS error | DIIS on/off | damping on/off | < < < < AM1-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.235090e+00 -3.360877e+01 < Energy of MO: 1 occ -8.654580e-01 -2.355050e+01 < Energy of MO: 2 occ -5.570212e-01 -1.515744e+01 < Energy of MO: 3 occ -5.516216e-01 -1.501051e+01 < Energy of MO: 4 occ -4.786421e-01 -1.302462e+01 < Energy of MO: 5 occ -4.378995e-01 -1.191595e+01 < Energy of MO: 6 occ -4.316896e-01 -1.174697e+01 < Energy of MO: 7 unocc 1.523929e-01 4.146856e+00 < Energy of MO: 8 unocc 1.565712e-01 4.260554e+00 < Energy of MO: 9 unocc 1.686634e-01 4.589603e+00 < Energy of MO: 10 unocc 1.840497e-01 5.008288e+00 < Energy of MO: 11 unocc 1.860559e-01 5.062878e+00 < Energy of MO: 12 unocc 1.889547e-01 5.141759e+00 < Energy of MO: 13 unocc 1.949795e-01 5.305703e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.246041e+01 -3.390676e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.192973e+01 5.967431e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -1.949768e-02 -3.296847e-02 -1.350578e-02 4.061386e-02 -4.955818e-02 -8.379751e-02 -3.432827e-02 1.032302e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 8.108615e-03 -2.179037e-02 6.205835e-04 2.325844e-02 2.061005e-02 -5.538560e-02 1.577366e-03 5.911706e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -2.760630e-02 -1.117810e-02 -1.412636e-02 3.296380e-02 -7.016823e-02 -2.841191e-02 -3.590563e-02 8.378563e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.164438e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.148313e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 7.498775e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 6.944687e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 7.030773e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 7.042966e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 7.029948e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 7.580354e-02 < < ********** DONE: AM1-SCF ********** < < < ********** START: AM1-CIS ********** < ----------- START: Calculation of the CIS matrix ----------- < ----------- DONE: Calculation of the CIS matrix ----------- < < ====== START: Direct-CIS ===== < < ====== DONE: Direct-CIS ===== < < < | i-th | e[a.u.] | e[eV] | dominant eigenvector coefficients (occ. -> vir.) | < Excitation energies: 1 2.908375e-01 7.914153e+00 7.073890e-01 (6 -> 7) < Excitation energies: 2 3.075503e-01 8.368938e+00 6.088301e-01 (6 -> 11) < Excitation energies: 3 3.113991e-01 8.473668e+00 5.197035e-01 (5 -> 11) < Excitation energies: 4 3.125777e-01 8.505740e+00 6.444865e-01 (6 -> 12) < Excitation energies: 5 3.178134e-01 8.648211e+00 5.959760e-01 (5 -> 13) < Excitation energies: 6 3.182606e-01 8.660380e+00 7.452389e-01 (6 -> 8) < Excitation energies: 7 3.239348e-01 8.814786e+00 6.212364e-01 (6 -> 9) < Excitation energies: 8 3.257845e-01 8.865119e+00 7.556661e-01 (5 -> 9) < Excitation energies: 9 3.280027e-01 8.925478e+00 5.253076e-01 (4 -> 11) < Excitation energies: 10 3.315917e-01 9.023140e+00 5.451033e-01 (5 -> 13) < Excitation energies: 11 3.425827e-01 9.322223e+00 -4.961853e-01 (5 -> 8) < Excitation energies: 12 3.446193e-01 9.377642e+00 5.699626e-01 (5 -> 10) < Excitation energies: 13 3.470828e-01 9.444679e+00 -4.805236e-01 (4 -> 7) < Excitation energies: 14 3.616797e-01 9.841883e+00 6.490335e-01 (5 -> 12) < Excitation energies: 15 3.641969e-01 9.910382e+00 8.030976e-01 (6 -> 13) < Excitation energies: 16 3.679465e-01 1.001241e+01 8.154128e-01 (4 -> 7) < Excitation energies: 17 3.757319e-01 1.022427e+01 7.801479e-01 (4 -> 8) < Excitation energies: 18 3.784473e-01 1.029816e+01 8.941314e-01 (4 -> 10) < Excitation energies: 19 3.823009e-01 1.040302e+01 -7.332329e-01 (4 -> 12) < Excitation energies: 20 3.927913e-01 1.068848e+01 -7.048440e-01 (4 -> 9) < Excitation energies: 21 4.089166e-01 1.112728e+01 8.025219e-01 (4 -> 13) < Excitation energies: 22 4.274976e-01 1.163290e+01 7.167785e-01 (3 -> 9) < Excitation energies: 23 4.326111e-01 1.177204e+01 7.202800e-01 (2 -> 9) < Excitation energies: 24 4.606432e-01 1.253484e+01 9.192221e-01 (3 -> 7) < Excitation energies: 25 4.643536e-01 1.263580e+01 7.515164e-01 (3 -> 8) < Excitation energies: 26 4.661597e-01 1.268495e+01 7.814203e-01 (2 -> 7) < Excitation energies: 27 4.713580e-01 1.282641e+01 8.803389e-01 (2 -> 8) < Excitation energies: 28 4.830790e-01 1.314535e+01 8.561978e-01 (3 -> 10) < Excitation energies: 29 4.869424e-01 1.325048e+01 6.573842e-01 (3 -> 12) < Excitation energies: 30 4.897069e-01 1.332571e+01 7.109114e-01 (2 -> 10) < Excitation energies: 31 4.945204e-01 1.345669e+01 5.877607e-01 (3 -> 11) < Excitation energies: 32 4.948033e-01 1.346439e+01 6.757919e-01 (2 -> 12) < Excitation energies: 33 5.001317e-01 1.360939e+01 5.508034e-01 (2 -> 11) < Excitation energies: 34 5.060720e-01 1.377103e+01 9.109286e-01 (3 -> 13) < Excitation energies: 35 5.092672e-01 1.385798e+01 7.965147e-01 (2 -> 13) < Excitation energies: 36 7.533355e-01 2.049947e+01 9.839568e-01 (1 -> 7) < Excitation energies: 37 7.560862e-01 2.057432e+01 9.758149e-01 (1 -> 8) < Excitation energies: 38 7.647688e-01 2.081059e+01 8.686310e-01 (1 -> 9) < Excitation energies: 39 7.831015e-01 2.130945e+01 9.173392e-01 (1 -> 10) < Excitation energies: 40 7.866409e-01 2.140576e+01 -6.452024e-01 (1 -> 12) < Excitation energies: 41 7.885394e-01 2.145742e+01 5.911968e-01 (1 -> 12) < Excitation energies: 42 8.040041e-01 2.187824e+01 8.839392e-01 (1 -> 13) < Excitation energies: 43 1.073101e+00 2.920080e+01 7.689542e-01 (0 -> 9) < Excitation energies: 44 1.118054e+00 3.042405e+01 9.865292e-01 (0 -> 7) < Excitation energies: 45 1.122467e+00 3.054413e+01 9.492926e-01 (0 -> 8) < Excitation energies: 46 1.142483e+00 3.108878e+01 9.222801e-01 (0 -> 10) < Excitation energies: 47 1.147262e+00 3.121883e+01 -7.932912e-01 (0 -> 12) < Excitation energies: 48 1.151655e+00 3.133837e+01 6.445776e-01 (0 -> 11) < Excitation energies: 49 1.165748e+00 3.172186e+01 9.136263e-01 (0 -> 13) < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total dipole moment: 0 -1.949768e-02 -3.296847e-02 -1.350578e-02 4.061386e-02 -4.955818e-02 -8.379751e-02 -3.432827e-02 1.032302e-01 < Total dipole moment: 1 -1.743712e-02 -3.332889e-02 -2.189616e-02 4.352367e-02 -4.432075e-02 -8.471360e-02 -5.565450e-02 1.106262e-01 < Total dipole moment: 2 -3.221536e-02 -8.449440e-02 5.303009e-02 1.048300e-01 -8.188329e-02 -2.147634e-01 1.347891e-01 2.664513e-01 < Total dipole moment: 3 -5.246910e-02 -6.038649e-02 2.552577e-02 8.397082e-02 -1.333632e-01 -1.534872e-01 6.488004e-02 2.134326e-01 < Total dipole moment: 4 9.373865e-02 4.029126e-02 -1.029910e-02 1.025495e-01 2.382599e-01 1.024102e-01 -2.617771e-02 2.606548e-01 < Total dipole moment: 5 -1.631326e-02 -2.854775e-02 -2.947299e-02 4.415601e-02 -4.146418e-02 -7.256115e-02 -7.491288e-02 1.122334e-01 < Total dipole moment: 6 6.034070e-02 -1.698580e-02 -6.825322e-04 6.268958e-02 1.533708e-01 -4.317360e-02 -1.734824e-03 1.593410e-01 < Total dipole moment: 7 -8.751295e-03 -3.105584e-02 -1.317667e-02 3.485219e-02 -2.224358e-02 -7.893608e-02 -3.349177e-02 8.858544e-02 < Total dipole moment: 8 -2.638371e-02 -4.237932e-02 9.495752e-03 5.081610e-02 -6.706072e-02 -1.077175e-01 2.413580e-02 1.291617e-01 < Total dipole moment: 9 -4.141569e-02 -7.021983e-02 3.322197e-02 8.803285e-02 -1.052682e-01 -1.784810e-01 8.444183e-02 2.237572e-01 < Total dipole moment: 10 8.335073e-03 5.634334e-03 -2.299364e-02 2.509833e-02 2.118565e-02 1.432105e-02 -5.844400e-02 6.379362e-02 < Total dipole moment: 11 -3.874041e-02 -5.405658e-02 7.616670e-05 6.650518e-02 -9.846833e-02 -1.373981e-01 1.935965e-04 1.690393e-01 < Total dipole moment: 12 1.668113e-03 -2.884029e-02 -2.594543e-02 3.882925e-02 4.239922e-03 -7.330473e-02 -6.594671e-02 9.869412e-02 < Total dipole moment: 13 -1.211214e-02 -3.418392e-02 -2.445960e-03 3.634868e-02 -3.078599e-02 -8.688687e-02 -6.217012e-03 9.238916e-02 < Total dipole moment: 14 7.464096e-02 4.395762e-02 -3.633827e-02 9.393623e-02 1.897184e-01 1.117292e-01 -9.236270e-02 2.387621e-01 < Total dipole moment: 15 9.192438e-03 -1.339465e-02 -1.425085e-02 2.161028e-02 2.336485e-02 -3.404581e-02 -3.622205e-02 5.492787e-02 < Total dipole moment: 16 -6.662831e-02 -5.928938e-02 -7.286434e-03 8.948549e-02 -1.693523e-01 -1.506986e-01 -1.852027e-02 2.274495e-01 < Total dipole moment: 17 -2.577565e-02 -5.429397e-02 7.605314e-05 6.010179e-02 -6.551519e-02 -1.380015e-01 1.933078e-04 1.527635e-01 < Total dipole moment: 18 -4.896478e-02 -8.039854e-02 -1.302659e-01 1.607193e-01 -1.244561e-01 -2.043527e-01 -3.311030e-01 4.085077e-01 < Total dipole moment: 19 7.538953e-02 5.531782e-02 2.621726e-03 9.354420e-02 1.916211e-01 1.406039e-01 6.663765e-03 2.377657e-01 < Total dipole moment: 20 -2.973905e-02 -6.482361e-02 2.992202e-02 7.734235e-02 -7.558913e-02 -1.647652e-01 7.605419e-02 1.965847e-01 < Total dipole moment: 21 9.636777e-03 1.783947e-02 -1.802234e-02 2.712782e-02 2.449425e-02 4.534341e-02 -4.580823e-02 6.895206e-02 < Total dipole moment: 22 -1.048161e-01 -9.058675e-02 3.532591e-02 1.429695e-01 -2.664160e-01 -2.302486e-01 8.978951e-02 3.633924e-01 < Total dipole moment: 23 -2.629738e-02 -5.171175e-02 2.070877e-02 6.159959e-02 -6.684130e-02 -1.314382e-01 5.263644e-02 1.565706e-01 < Total dipole moment: 24 -1.353016e-01 -6.878075e-02 -4.644212e-02 1.587268e-01 -3.439025e-01 -1.748233e-01 -1.180441e-01 4.034433e-01 < Total dipole moment: 25 -5.963846e-02 -4.641190e-02 -2.320617e-02 7.905274e-02 -1.515859e-01 -1.179673e-01 -5.898421e-02 2.009321e-01 < Total dipole moment: 26 -7.197424e-02 -4.154235e-02 -4.577762e-02 9.487702e-02 -1.829403e-01 -1.055901e-01 -1.163551e-01 2.411534e-01 < Total dipole moment: 27 -6.962438e-03 -2.582471e-02 -2.243565e-02 3.491059e-02 -1.769676e-02 -6.563987e-02 -5.702575e-02 8.873389e-02 < Total dipole moment: 28 -9.561874e-02 -8.264122e-02 -1.203837e-01 1.745416e-01 -2.430386e-01 -2.100531e-01 -3.059850e-01 4.436405e-01 < Total dipole moment: 29 9.743206e-03 1.203021e-02 -3.565336e-02 3.886925e-02 2.476476e-02 3.057775e-02 -9.062183e-02 9.879579e-02 < Total dipole moment: 30 -1.142023e-02 -2.323821e-02 -7.911245e-02 8.324191e-02 -2.902733e-02 -5.906564e-02 -2.010838e-01 2.115799e-01 < Total dipole moment: 31 -8.271707e-02 -7.642909e-02 5.130342e-02 1.237561e-01 -2.102459e-01 -1.942634e-01 1.304003e-01 3.145566e-01 < Total dipole moment: 32 4.889788e-02 3.930052e-02 -1.811011e-03 6.275996e-02 1.242860e-01 9.989197e-02 -4.603133e-03 1.595199e-01 < Total dipole moment: 33 -2.816937e-02 -3.868088e-02 2.934828e-02 5.613418e-02 -7.159942e-02 -9.831701e-02 7.459590e-02 1.426789e-01 < Total dipole moment: 34 -9.763339e-02 -3.783227e-02 -4.367123e-03 1.047980e-01 -2.481594e-01 -9.616006e-02 -1.110012e-02 2.663701e-01 < Total dipole moment: 35 2.200351e-04 1.941082e-02 -1.339465e-02 2.358485e-02 5.592735e-04 4.933740e-02 -3.404581e-02 5.994672e-02 < Total dipole moment: 36 -6.560592e-02 -5.855672e-02 -4.457717e-02 9.859082e-02 -1.667537e-01 -1.488364e-01 -1.133039e-01 2.505929e-01 < Total dipole moment: 37 7.589828e-03 -5.883098e-02 -1.892130e-02 6.226319e-02 1.929142e-02 -1.495335e-01 -4.809315e-02 1.582573e-01 < Total dipole moment: 38 5.461298e-03 -6.620402e-02 1.298441e-02 6.768599e-02 1.388124e-02 -1.682739e-01 3.300309e-02 1.720407e-01 < Total dipole moment: 39 -2.185047e-02 -8.430755e-02 -1.431716e-01 1.675808e-01 -5.553837e-02 -2.142885e-01 -3.639060e-01 4.259479e-01 < Total dipole moment: 40 4.528449e-02 -1.231365e-02 3.753600e-02 6.009378e-02 1.151017e-01 -3.129819e-02 9.540701e-02 1.527432e-01 < Total dipole moment: 41 3.506995e-02 -2.977682e-02 4.319557e-02 6.310640e-02 8.913895e-02 -7.568515e-02 1.097922e-01 1.604005e-01 < Total dipole moment: 42 1.962775e-02 3.409478e-03 -1.526252e-02 2.509617e-02 4.988878e-02 8.666032e-03 -3.879346e-02 6.378811e-02 < Total dipole moment: 43 -6.187212e-02 -9.188539e-02 1.479646e-02 1.117588e-01 -1.572633e-01 -2.335494e-01 3.760886e-02 2.840625e-01 < Total dipole moment: 44 -1.227703e-01 -7.674707e-02 -5.332546e-02 1.542928e-01 -3.120511e-01 -1.950716e-01 -1.355398e-01 3.921733e-01 < Total dipole moment: 45 -4.698213e-02 -7.575828e-02 -2.881161e-02 9.368429e-02 -1.194167e-01 -1.925584e-01 -7.323181e-02 2.381218e-01 < Total dipole moment: 46 -8.047601e-02 -1.050000e-01 -1.515765e-01 2.011885e-01 -2.045496e-01 -2.668834e-01 -3.852692e-01 5.113704e-01 < Total dipole moment: 47 6.178140e-02 3.866511e-02 1.959130e-03 7.290933e-02 1.570327e-01 9.827692e-02 4.979613e-03 1.853171e-01 < Total dipole moment: 48 -7.225032e-02 -9.920751e-02 4.694929e-02 1.314020e-01 -1.836420e-01 -2.521604e-01 1.193332e-01 3.339905e-01 < Total dipole moment: 49 -4.918622e-02 -2.314395e-02 -2.309389e-02 5.906145e-02 -1.250189e-01 -5.882607e-02 -5.869883e-02 1.501193e-01 < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic dipole moment: 0 8.108615e-03 -2.179037e-02 6.205835e-04 2.325844e-02 2.061005e-02 -5.538560e-02 1.577366e-03 5.911706e-02 < Electronic dipole moment: 1 1.016918e-02 -2.215078e-02 -7.769802e-03 2.558201e-02 2.584748e-02 -5.630169e-02 -1.974887e-02 6.502300e-02 < Electronic dipole moment: 2 -4.609060e-03 -7.331630e-02 6.715645e-02 9.953146e-02 -1.171506e-02 -1.863515e-01 1.706947e-01 2.529838e-01 < Electronic dipole moment: 3 -2.486280e-02 -4.920838e-02 3.965213e-02 6.791108e-02 -6.319494e-02 -1.250753e-01 1.007857e-01 1.726128e-01 < Electronic dipole moment: 4 1.213449e-01 5.146937e-02 3.827257e-03 1.318649e-01 3.084282e-01 1.308221e-01 9.727920e-03 3.351671e-01 < Electronic dipole moment: 5 1.129304e-02 -1.736964e-02 -1.534663e-02 2.578287e-02 2.870405e-02 -4.414924e-02 -3.900725e-02 6.553353e-02 < Electronic dipole moment: 6 8.794700e-02 -5.807694e-03 1.344383e-02 8.915795e-02 2.235390e-01 -1.476169e-02 3.417081e-02 2.266170e-01 < Electronic dipole moment: 7 1.885500e-02 -1.987773e-02 9.496867e-04 2.741418e-02 4.792465e-02 -5.052416e-02 2.413863e-03 6.967991e-02 < Electronic dipole moment: 8 1.222585e-03 -3.120121e-02 2.362211e-02 3.915373e-02 3.107503e-03 -7.930559e-02 6.004143e-02 9.951887e-02 < Electronic dipole moment: 9 -1.380939e-02 -5.904172e-02 4.734833e-02 7.693171e-02 -3.509998e-02 -1.500691e-01 1.203475e-01 1.955409e-01 < Electronic dipole moment: 10 3.594137e-02 1.681244e-02 -8.867275e-03 4.065795e-02 9.135387e-02 4.273296e-02 -2.253837e-02 1.033422e-01 < Electronic dipole moment: 11 -1.113411e-02 -4.287847e-02 1.420253e-02 4.652143e-02 -2.830010e-02 -1.089862e-01 3.609923e-02 1.182457e-01 < Electronic dipole moment: 12 2.927441e-02 -1.766219e-02 -1.181907e-02 3.617505e-02 7.440815e-02 -4.489282e-02 -3.004108e-02 9.194783e-02 < Electronic dipole moment: 13 1.549416e-02 -2.300581e-02 1.168040e-02 3.009598e-02 3.938224e-02 -5.847495e-02 2.968862e-02 7.649637e-02 < Electronic dipole moment: 14 1.022473e-01 5.513573e-02 -2.221191e-02 1.182701e-01 2.598867e-01 1.401411e-01 -5.645707e-02 3.006127e-01 < Electronic dipole moment: 15 3.679874e-02 -2.216547e-03 -1.244890e-04 3.686564e-02 9.353308e-02 -5.633901e-03 -3.164196e-04 9.370314e-02 < Electronic dipole moment: 16 -3.902201e-02 -4.811127e-02 6.839926e-03 6.232332e-02 -9.918407e-02 -1.222867e-01 1.738536e-02 1.584101e-01 < Electronic dipole moment: 17 1.830645e-03 -4.311586e-02 1.420241e-02 4.543168e-02 4.653037e-03 -1.095896e-01 3.609894e-02 1.154758e-01 < Electronic dipole moment: 18 -2.135848e-02 -6.922044e-02 -1.161396e-01 1.368797e-01 -5.428786e-02 -1.759408e-01 -2.951974e-01 3.479136e-01 < Electronic dipole moment: 19 1.029958e-01 6.649593e-02 1.674809e-02 1.237350e-01 2.617893e-01 1.690158e-01 4.256940e-02 3.145030e-01 < Electronic dipole moment: 20 -2.132747e-03 -5.364551e-02 4.404838e-02 6.944529e-02 -5.420903e-03 -1.363533e-01 1.119598e-01 1.765124e-01 < Electronic dipole moment: 21 3.724308e-02 2.901757e-02 -3.895979e-03 4.737346e-02 9.466248e-02 7.375533e-02 -9.902593e-03 1.204114e-01 < Electronic dipole moment: 22 -7.720979e-02 -7.940864e-02 4.945227e-02 1.212956e-01 -1.962478e-01 -2.018367e-01 1.256951e-01 3.083026e-01 < Electronic dipole moment: 23 1.308915e-03 -4.053364e-02 3.483513e-02 5.346191e-02 3.326930e-03 -1.030263e-01 8.854208e-02 1.358866e-01 < Electronic dipole moment: 24 -1.076953e-01 -5.760265e-02 -3.231576e-02 1.263355e-01 -2.737342e-01 -1.464114e-01 -8.213849e-02 3.211128e-01 < Electronic dipole moment: 25 -3.203216e-02 -3.523379e-02 -9.079810e-03 4.847600e-02 -8.141765e-02 -8.955538e-02 -2.307858e-02 1.232137e-01 < Electronic dipole moment: 26 -4.436795e-02 -3.036425e-02 -3.165126e-02 6.238833e-02 -1.127721e-01 -7.717823e-02 -8.044948e-02 1.585754e-01 < Electronic dipole moment: 27 2.064386e-02 -1.464660e-02 -8.309290e-03 2.664087e-02 5.247147e-02 -3.722795e-02 -2.112011e-02 6.771436e-02 < Electronic dipole moment: 28 -6.801244e-02 -7.146311e-02 -1.062574e-01 1.449941e-01 -1.728704e-01 -1.816412e-01 -2.700794e-01 3.685384e-01 < Electronic dipole moment: 29 3.734950e-02 2.320832e-02 -2.152700e-02 4.895940e-02 9.493299e-02 5.898967e-02 -5.471620e-02 1.244424e-01 < Electronic dipole moment: 30 1.618607e-02 -1.206010e-02 -6.498609e-02 6.804871e-02 4.114090e-02 -3.065373e-02 -1.651782e-01 1.729626e-01 < Electronic dipole moment: 31 -5.511077e-02 -6.525098e-02 6.542978e-02 1.075916e-01 -1.400776e-01 -1.658515e-01 1.663060e-01 2.734705e-01 < Electronic dipole moment: 32 7.650418e-02 5.047862e-02 1.231535e-02 9.248053e-02 1.944543e-01 1.283039e-01 3.130250e-02 2.350621e-01 < Electronic dipole moment: 33 -5.630737e-04 -2.750278e-02 4.347464e-02 5.144671e-02 -1.431191e-03 -6.990510e-02 1.105015e-01 1.307645e-01 < Electronic dipole moment: 34 -7.002709e-02 -2.665417e-02 9.759238e-03 7.556110e-02 -1.779911e-01 -6.774814e-02 2.480551e-02 1.920572e-01 < Electronic dipole moment: 35 2.782633e-02 3.058893e-02 7.317102e-04 4.135847e-02 7.072750e-02 7.774931e-02 1.859822e-03 1.051228e-01 < Electronic dipole moment: 36 -3.799962e-02 -4.737861e-02 -3.045081e-02 6.794083e-02 -9.658543e-02 -1.204244e-01 -7.739826e-02 1.726884e-01 < Electronic dipole moment: 37 3.519613e-02 -4.765287e-02 -4.794939e-03 5.943530e-02 8.945965e-02 -1.211215e-01 -1.218752e-02 1.510695e-01 < Electronic dipole moment: 38 3.306760e-02 -5.502592e-02 2.711077e-02 6.968724e-02 8.404947e-02 -1.398620e-01 6.890872e-02 1.771273e-01 < Electronic dipole moment: 39 5.755827e-03 -7.312945e-02 -1.290452e-01 1.484376e-01 1.462985e-02 -1.858766e-01 -3.280003e-01 3.772908e-01 < Electronic dipole moment: 40 7.289079e-02 -1.135550e-03 5.166236e-02 8.934963e-02 1.852699e-01 -2.886281e-03 1.313126e-01 2.271042e-01 < Electronic dipole moment: 41 6.267625e-02 -1.859872e-02 5.732193e-02 8.694842e-02 1.593072e-01 -4.727324e-02 1.456978e-01 2.210009e-01 < Electronic dipole moment: 42 4.723405e-02 1.458758e-02 -1.136159e-03 4.944840e-02 1.200570e-01 3.707795e-02 -2.887829e-03 1.256853e-01 < Electronic dipole moment: 43 -3.426582e-02 -8.070729e-02 2.892282e-02 9.232736e-02 -8.709505e-02 -2.051375e-01 7.351450e-02 2.346728e-01 < Electronic dipole moment: 44 -9.516402e-02 -6.556896e-02 -3.919910e-02 1.220330e-01 -2.418829e-01 -1.666597e-01 -9.963419e-02 3.101770e-01 < Electronic dipole moment: 45 -1.937583e-02 -6.458018e-02 -1.468525e-02 6.900492e-02 -4.924847e-02 -1.641465e-01 -3.732618e-02 1.753930e-01 < Electronic dipole moment: 46 -5.286971e-02 -9.382190e-02 -1.374502e-01 1.746147e-01 -1.343814e-01 -2.384715e-01 -3.493635e-01 4.438264e-01 < Electronic dipole moment: 47 8.938770e-02 4.984321e-02 1.608549e-02 1.036014e-01 2.272009e-01 1.266888e-01 4.088525e-02 2.633285e-01 < Electronic dipole moment: 48 -4.464402e-02 -8.802940e-02 6.107565e-02 1.160711e-01 -1.134738e-01 -2.237485e-01 1.552388e-01 2.950234e-01 < Electronic dipole moment: 49 -2.157992e-02 -1.196585e-02 -8.967530e-03 2.625435e-02 -5.485070e-02 -3.041416e-02 -2.279319e-02 6.673192e-02 < < | from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Transition dipole moment: 0 -> 1 -6.419542e-01 -2.921654e-01 -6.153256e-02 7.079916e-01 -1.631685e+00 -7.426104e-01 -1.564002e-01 1.799536e+00 < Transition dipole moment: 0 -> 2 7.602240e-02 1.175187e-01 1.423270e+00 1.430135e+00 1.932297e-01 2.987027e-01 3.617592e+00 3.635042e+00 < Transition dipole moment: 0 -> 3 3.063121e-01 1.281283e+00 -1.740896e-01 1.328842e+00 7.785678e-01 3.256698e+00 -4.424917e-01 3.377581e+00 < Transition dipole moment: 0 -> 4 9.440265e-02 2.239611e-01 1.521974e-01 2.867656e-01 2.399477e-01 5.692525e-01 3.868474e-01 7.288856e-01 < Transition dipole moment: 0 -> 5 8.381559e-04 6.532430e-02 -8.311155e-02 1.057142e-01 2.130380e-03 1.660378e-01 -2.112485e-01 2.686988e-01 < Transition dipole moment: 0 -> 6 4.855122e-02 1.551616e-02 -9.561939e-01 9.575515e-01 1.234049e-01 3.943815e-02 -2.430403e+00 2.433854e+00 < Transition dipole moment: 0 -> 7 2.322756e-01 -3.683264e-01 -6.173221e-01 7.554488e-01 5.903858e-01 -9.361925e-01 -1.569077e+00 1.920160e+00 < Transition dipole moment: 0 -> 8 9.259035e-01 -1.053718e+00 1.456943e-01 1.410265e+00 2.353413e+00 -2.678285e+00 3.703181e-01 3.584536e+00 < Transition dipole moment: 0 -> 9 1.446844e+00 3.087216e-01 -4.530419e-02 1.480108e+00 3.677512e+00 7.846923e-01 -1.151518e-01 3.762060e+00 < Transition dipole moment: 0 -> 10 3.445146e-04 -6.789711e-02 3.303013e-03 6.797828e-02 8.756690e-04 -1.725773e-01 8.395424e-03 1.727836e-01 < Transition dipole moment: 0 -> 11 -5.513921e-02 4.928958e-01 -4.940730e-02 4.984253e-01 -1.401499e-01 1.252817e+00 -1.255809e-01 1.266871e+00 < Transition dipole moment: 0 -> 12 1.561487e-02 -1.254596e-01 -1.760370e-02 1.276473e-01 3.968904e-02 -3.188865e-01 -4.474414e-02 3.244470e-01 < Transition dipole moment: 0 -> 13 -2.126705e-02 4.825681e-02 2.426553e-01 2.483196e-01 -5.405546e-02 1.226566e-01 6.167684e-01 6.311655e-01 < Transition dipole moment: 0 -> 14 4.060984e-03 3.012895e-02 -9.722653e-03 3.191826e-02 1.032199e-02 7.658016e-02 -2.471252e-02 8.112813e-02 < Transition dipole moment: 0 -> 15 -3.359887e-03 9.147330e-03 1.701081e-02 1.960434e-02 -8.539982e-03 2.325020e-02 4.323718e-02 4.982928e-02 < Transition dipole moment: 0 -> 16 -2.234932e-02 -1.482090e-02 -3.104772e-01 3.116331e-01 -5.680632e-02 -3.767097e-02 -7.891544e-01 7.920926e-01 < Transition dipole moment: 0 -> 17 -6.818628e-02 -3.487881e-01 3.087668e-02 3.567295e-01 -1.733123e-01 -8.865312e-01 7.848070e-02 9.067160e-01 < Transition dipole moment: 0 -> 18 -9.342840e-03 -4.924344e-02 -1.463544e-02 5.221495e-02 -2.374714e-02 -1.251644e-01 -3.719959e-02 1.327172e-01 < Transition dipole moment: 0 -> 19 2.292922e-03 5.785470e-03 -7.778824e-03 9.961890e-03 5.828028e-03 1.470520e-02 -1.977180e-02 2.532060e-02 < Transition dipole moment: 0 -> 20 1.046725e-01 -8.610725e-02 -2.218837e-02 1.373431e-01 2.660511e-01 -2.188629e-01 -5.639721e-02 3.490913e-01 < Transition dipole moment: 0 -> 21 4.037819e-03 4.589198e-03 3.282178e-04 6.121474e-03 1.026311e-02 1.166458e-02 8.342467e-04 1.555924e-02 < Transition dipole moment: 0 -> 22 -6.754852e-03 -1.087044e-03 -5.918105e-03 9.046195e-03 -1.716912e-02 -2.762990e-03 -1.504232e-02 2.299314e-02 < Transition dipole moment: 0 -> 23 -1.145055e-02 8.333460e-04 -1.294986e-03 1.155363e-02 -2.910439e-02 2.118155e-03 -3.291528e-03 2.936641e-02 < Transition dipole moment: 0 -> 24 -2.563478e-03 -3.848771e-04 1.178934e-02 1.207096e-02 -6.515712e-03 -9.782602e-04 2.996552e-02 3.068133e-02 < Transition dipole moment: 0 -> 25 -1.896886e-03 1.860548e-02 -2.411122e-02 3.051414e-02 -4.821404e-03 4.729041e-02 -6.128461e-02 7.755922e-02 < Transition dipole moment: 0 -> 26 -2.007330e-03 -4.185941e-04 1.209026e-02 1.226291e-02 -5.102124e-03 -1.063960e-03 3.073039e-02 3.116922e-02 < Transition dipole moment: 0 -> 27 2.832640e-03 1.867248e-02 -6.914629e-03 2.011212e-02 7.199855e-03 4.746071e-02 -1.757524e-02 5.111992e-02 < Transition dipole moment: 0 -> 28 2.006594e-01 -3.609379e-01 -9.233621e-02 4.231623e-01 5.100254e-01 -9.174127e-01 -2.346953e-01 1.075571e+00 < Transition dipole moment: 0 -> 29 2.018444e-02 -3.100199e-02 2.139262e-01 2.171013e-01 5.130373e-02 -7.879922e-02 5.437463e-01 5.518165e-01 < Transition dipole moment: 0 -> 30 -1.127176e-02 8.478345e-03 -7.084530e-01 7.085934e-01 -2.864996e-02 2.154981e-02 -1.800708e+00 1.801065e+00 < Transition dipole moment: 0 -> 31 -1.533196e-02 6.273929e-03 4.679623e-02 4.964190e-02 -3.896996e-02 1.594674e-02 1.189442e-01 1.261771e-01 < Transition dipole moment: 0 -> 32 -1.151030e-01 -3.527774e-01 -2.333036e-02 3.718130e-01 -2.925627e-01 -8.966709e-01 -5.929987e-02 9.450546e-01 < Transition dipole moment: 0 -> 33 -2.607870e-02 -6.920266e-02 4.280656e-02 8.544886e-02 -6.628545e-02 -1.758957e-01 1.088034e-01 2.171894e-01 < Transition dipole moment: 0 -> 34 7.489474e-04 -5.931809e-02 5.238569e-01 5.272051e-01 1.903635e-03 -1.507716e-01 1.331512e+00 1.340022e+00 < Transition dipole moment: 0 -> 35 3.873839e-02 7.291457e-01 2.215201e-02 7.305100e-01 9.846318e-02 1.853304e+00 5.630479e-02 1.856772e+00 < Transition dipole moment: 0 -> 36 6.142092e-03 -9.265908e-04 -1.932325e-03 6.505209e-03 1.561164e-02 -2.355159e-03 -4.911480e-03 1.653460e-02 < Transition dipole moment: 0 -> 37 8.256057e-03 1.547467e-03 -5.945178e-04 8.420842e-03 2.098481e-02 3.933268e-03 -1.511114e-03 2.140365e-02 < Transition dipole moment: 0 -> 38 -1.189502e-02 6.240827e-03 3.435000e-03 1.386501e-02 -3.023412e-02 1.586260e-02 8.730901e-03 3.524135e-02 < Transition dipole moment: 0 -> 39 -2.021949e-02 5.527217e-03 9.932560e-02 1.015133e-01 -5.139283e-02 1.404879e-02 2.524605e-01 2.580212e-01 < Transition dipole moment: 0 -> 40 -8.111640e-02 8.219098e-02 -5.059860e-03 1.155891e-01 -2.061774e-01 2.089087e-01 -1.286088e-02 2.937981e-01 < Transition dipole moment: 0 -> 41 -1.672453e-02 -2.714866e-02 -4.774663e-03 3.224216e-02 -4.250952e-02 -6.900503e-02 -1.213599e-02 8.195142e-02 < Transition dipole moment: 0 -> 42 8.337932e-01 -1.078831e-02 -7.278959e-04 8.338633e-01 2.119291e+00 -2.742116e-02 -1.850127e-03 2.119469e+00 < Transition dipole moment: 0 -> 43 7.419136e-01 -4.772481e-03 2.923170e-03 7.419347e-01 1.885757e+00 -1.213044e-02 7.429959e-03 1.885810e+00 < Transition dipole moment: 0 -> 44 -2.530855e-02 1.083451e-03 4.685741e-02 5.326643e-02 -6.432792e-02 2.753857e-03 1.190997e-01 1.353898e-01 < Transition dipole moment: 0 -> 45 -9.245010e-02 5.444181e-02 -4.147815e-03 1.073692e-01 -2.349848e-01 1.383773e-01 -1.054270e-02 2.729052e-01 < Transition dipole moment: 0 -> 46 9.861139e-03 -8.298185e-04 -2.575424e-03 1.022563e-02 2.506452e-02 -2.109189e-03 -6.546076e-03 2.599096e-02 < Transition dipole moment: 0 -> 47 4.835217e-02 5.930283e-04 -9.459628e-04 4.836505e-02 1.228990e-01 1.507328e-03 -2.404398e-03 1.229317e-01 < Transition dipole moment: 0 -> 48 7.956080e-01 -1.839239e-03 2.799151e-03 7.956150e-01 2.022234e+00 -4.674881e-03 7.114734e-03 2.022252e+00 < Transition dipole moment: 0 -> 49 -5.618849e-03 6.725825e-03 2.274381e-03 9.054336e-03 -1.428169e-02 1.709535e-02 5.780901e-03 2.301383e-02 < < < ********** DONE: AM1-CIS ********** < < < Energies: < | kind | [a.u.] | [eV] | < Core kinetic: 1.472130e-04 4.005901e-03 < Core repulsion: 2.192973e+01 5.967431e+02 < Electronic < (inc. core rep.): -1.216957e+01 -3.311535e+02 < Total: -1.216942e+01 -3.311495e+02 < Error: 3.183561e-07 8.662979e-06 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 1.930172e-04 3.775662e-02 -1.814071e-06 1.021403e-04 1.997994e-02 -9.599651e-07 < Atom coordinates: 1 C 2.822670e+00 -2.832787e-02 3.778989e-03 1.493692e+00 -1.499046e-02 1.999755e-03 < Atom coordinates: 2 H -6.619086e-01 1.968222e+00 1.865533e-03 -3.502670e-01 1.041538e+00 9.871977e-04 < Atom coordinates: 3 H -6.959613e-01 -9.838096e-01 -1.738835e+00 -3.682869e-01 -5.206096e-01 -9.201520e-01 < Atom coordinates: 4 H -6.996109e-01 -9.844440e-01 1.704117e+00 -3.702181e-01 -5.209453e-01 9.017799e-01 < Atom coordinates: 5 H 3.500052e+00 9.829495e-01 -1.702558e+00 1.852147e+00 5.201545e-01 -9.009549e-01 < Atom coordinates: 6 H 3.458682e+00 9.905196e-01 1.720137e+00 1.830256e+00 5.241604e-01 9.102572e-01 < Atom coordinates: 7 H 3.515331e+00 -1.966208e+00 -5.817448e-06 1.860233e+00 -1.040473e+00 -3.078461e-06 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.409688e+00 4.008517e-03 9.965586e-04 7.459748e-01 2.121216e-03 5.273561e-04 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04 < < | i-th | atom type | px[a.u.] | py[a.u.] | pz[a.u.] | | px[u] | py[u] | pz[u] | [u] = [(g/Mol)*(angst/fs)] < Atom momenta: 0 C 9.805841e-03 -1.923708e-03 -9.220693e-05 8.170588e-01 -1.602904e-01 -7.683022e-03 < Atom momenta: 1 C -1.032288e-02 9.149906e-04 -2.342938e-05 -8.601400e-01 7.624039e-02 -1.952223e-03 < Atom momenta: 2 H -2.148217e-03 3.522603e-03 -1.030321e-04 -1.789974e-01 2.935163e-01 -8.585018e-03 < Atom momenta: 3 H -1.504316e-03 -8.811454e-04 -1.221245e-03 -1.253452e-01 -7.342029e-02 -1.017587e-01 < Atom momenta: 4 H -1.756075e-03 -1.168590e-03 1.446407e-03 -1.463226e-01 -9.737126e-02 1.205199e-01 < Atom momenta: 5 H 1.992226e-03 1.242056e-03 -2.049612e-03 1.659996e-01 1.034927e-01 -1.707813e-01 < Atom momenta: 6 H 2.059800e-03 1.289548e-03 2.067906e-03 1.716302e-01 1.074499e-01 1.723055e-01 < Atom momenta: 7 H 1.873616e-03 -2.995753e-03 -2.478609e-05 1.561166e-01 -2.496172e-01 -2.065268e-03 < < Time in [fs]: 0.250000 < ========== DONE: MD step 5 < ********** DONE: Molecular dynamics ********** > Error in am1::Am1::DoSCF: SCF did not met convergence criterion. maxIterationsSCF=50 > > key value pairs: > backtrace: > ../src/molds(+0x2a18f) [0x55a48ac7f18f] > ../src/molds(+0x2a302) [0x55a48ac7f302] > ../src/molds(+0x1edc5) [0x55a48ac73dc5] > ../src/molds(+0xdbbcd) [0x55a48ad30bcd] > ../src/molds(+0xf305a) [0x55a48ad4805a] > ../src/molds(+0xf3640) [0x55a48ad48640] > ../src/molds(+0x29292) [0x55a48ac7e292] > /lib/x86_64-linux-gnu/libc.so.6(__libc_start_main+0xea) [0x7fa679316d0a] > ../src/molds(+0x2939a) [0x55a48ac7e39a] < >>>>> The MolDS finished normally! <<<<< > >>>>> The MolDS finished abnormally.............. <<<<< MPI processes: 2 MKL_NUM_THREADS:4 OMP_NUM_THREADS:2 command: mpirun -np 2 ../src/molds c2h6_am1_directCIS_singlet_force.in > temp.dat command: diff c2h6_am1_directCIS_singlet_force.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < < < < AM1-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.235274e+00 -3.361378e+01 < Energy of MO: 1 occ -8.656521e-01 -2.355578e+01 < Energy of MO: 2 occ -5.571086e-01 -1.515982e+01 < Energy of MO: 3 occ -5.516951e-01 -1.501251e+01 < Energy of MO: 4 occ -4.786097e-01 -1.302374e+01 < Energy of MO: 5 occ -4.379987e-01 -1.191865e+01 < Energy of MO: 6 occ -4.317765e-01 -1.174933e+01 < Energy of MO: 7 unocc 1.524682e-01 4.148904e+00 < Energy of MO: 8 unocc 1.566514e-01 4.262737e+00 < Energy of MO: 9 unocc 1.686441e-01 4.589075e+00 < Energy of MO: 10 unocc 1.840915e-01 5.009425e+00 < Energy of MO: 11 unocc 1.861133e-01 5.064440e+00 < Energy of MO: 12 unocc 1.890158e-01 5.143422e+00 < Energy of MO: 13 unocc 1.950754e-01 5.308314e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.246035e+01 -3.390661e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.193282e+01 5.968271e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -1.973992e-02 -3.318982e-02 -1.358145e-02 4.093513e-02 -5.017387e-02 -8.436013e-02 -3.452062e-02 1.040467e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 7.946997e-03 -2.185424e-02 5.629465e-04 2.326111e-02 2.019926e-02 -5.554795e-02 1.430867e-03 5.912387e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -2.768691e-02 -1.133558e-02 -1.414440e-02 3.309267e-02 -7.037313e-02 -2.881219e-02 -3.595149e-02 8.411319e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.164362e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.148242e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 7.497866e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 6.944802e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 7.030497e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 7.042951e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 7.029984e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 7.579942e-02 < < ********** DONE: AM1-SCF ********** < < < ********** START: AM1-CIS ********** < ----------- START: Calculation of the CIS matrix ----------- < ----------- DONE: Calculation of the CIS matrix ----------- < < ====== START: Direct-CIS ===== < < ====== DONE: Direct-CIS ===== < < < | i-th | e[a.u.] | e[eV] | dominant eigenvector coefficients (occ. -> vir.) | < Excitation energies: 1 2.909287e-01 7.916637e+00 7.073934e-01 (6 -> 7) < Excitation energies: 2 3.076112e-01 8.370594e+00 6.073493e-01 (6 -> 11) < Excitation energies: 3 3.114698e-01 8.475593e+00 5.187798e-01 (5 -> 11) < Excitation energies: 4 3.126557e-01 8.507863e+00 6.431109e-01 (6 -> 12) < Excitation energies: 5 3.179037e-01 8.650669e+00 5.941376e-01 (5 -> 13) < Excitation energies: 6 3.183356e-01 8.662423e+00 7.450356e-01 (6 -> 8) < Excitation energies: 7 3.240414e-01 8.817687e+00 6.157804e-01 (6 -> 9) < Excitation energies: 8 3.258245e-01 8.866208e+00 7.425220e-01 (5 -> 9) < Excitation energies: 9 3.279780e-01 8.924807e+00 5.153336e-01 (4 -> 11) < Excitation energies: 10 3.316432e-01 9.024543e+00 5.460825e-01 (5 -> 13) < Excitation energies: 11 3.426901e-01 9.325147e+00 -4.964969e-01 (5 -> 8) < Excitation energies: 12 3.447311e-01 9.380685e+00 5.709928e-01 (5 -> 10) < Excitation energies: 13 3.472216e-01 9.448458e+00 -4.827605e-01 (4 -> 7) < Excitation energies: 14 3.617887e-01 9.844851e+00 6.475202e-01 (5 -> 12) < Excitation energies: 15 3.643286e-01 9.913966e+00 8.032850e-01 (6 -> 13) < Excitation energies: 16 3.679833e-01 1.001341e+01 8.140227e-01 (4 -> 7) < Excitation energies: 17 3.757892e-01 1.022583e+01 7.783814e-01 (4 -> 8) < Excitation energies: 18 3.784491e-01 1.029821e+01 8.945274e-01 (4 -> 10) < Excitation energies: 19 3.823116e-01 1.040331e+01 -7.314139e-01 (4 -> 12) < Excitation energies: 20 3.928238e-01 1.068937e+01 -7.011664e-01 (4 -> 9) < Excitation energies: 21 4.089607e-01 1.112848e+01 8.027141e-01 (4 -> 13) < Excitation energies: 22 4.275110e-01 1.163326e+01 7.183329e-01 (3 -> 9) < Excitation energies: 23 4.326336e-01 1.177265e+01 7.219035e-01 (2 -> 9) < Excitation energies: 24 4.607696e-01 1.253828e+01 9.190976e-01 (3 -> 7) < Excitation energies: 25 4.644991e-01 1.263976e+01 7.505044e-01 (3 -> 8) < Excitation energies: 26 4.663036e-01 1.268887e+01 7.810952e-01 (2 -> 7) < Excitation energies: 27 4.715123e-01 1.283061e+01 8.793902e-01 (2 -> 8) < Excitation energies: 28 4.831798e-01 1.314810e+01 8.568970e-01 (3 -> 10) < Excitation energies: 29 4.870596e-01 1.325367e+01 6.561794e-01 (3 -> 12) < Excitation energies: 30 4.898240e-01 1.332890e+01 7.120339e-01 (2 -> 10) < Excitation energies: 31 4.946729e-01 1.346084e+01 5.871618e-01 (3 -> 11) < Excitation energies: 32 4.949313e-01 1.346787e+01 6.735259e-01 (2 -> 12) < Excitation energies: 33 5.002981e-01 1.361391e+01 5.511024e-01 (2 -> 11) < Excitation energies: 34 5.062215e-01 1.377510e+01 9.110930e-01 (3 -> 13) < Excitation energies: 35 5.094220e-01 1.386219e+01 7.971880e-01 (2 -> 13) < Excitation energies: 36 7.535736e-01 2.050595e+01 9.839449e-01 (1 -> 7) < Excitation energies: 37 7.563254e-01 2.058083e+01 9.756615e-01 (1 -> 8) < Excitation energies: 38 7.649023e-01 2.081422e+01 8.708885e-01 (1 -> 9) < Excitation energies: 39 7.833071e-01 2.131504e+01 9.180549e-01 (1 -> 10) < Excitation energies: 40 7.868532e-01 2.141154e+01 -6.447531e-01 (1 -> 12) < Excitation energies: 41 7.887883e-01 2.146419e+01 5.923362e-01 (1 -> 12) < Excitation energies: 42 8.042389e-01 2.188463e+01 8.842835e-01 (1 -> 13) < Excitation energies: 43 1.073255e+00 2.920498e+01 7.704429e-01 (0 -> 9) < Excitation energies: 44 1.118296e+00 3.043062e+01 9.864459e-01 (0 -> 7) < Excitation energies: 45 1.122720e+00 3.055102e+01 9.483079e-01 (0 -> 8) < Excitation energies: 46 1.142700e+00 3.109471e+01 9.230640e-01 (0 -> 10) < Excitation energies: 47 1.147489e+00 3.122502e+01 -7.912852e-01 (0 -> 12) < Excitation energies: 48 1.151917e+00 3.134551e+01 6.449559e-01 (0 -> 11) < Excitation energies: 49 1.166002e+00 3.172879e+01 9.140276e-01 (0 -> 13) < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total dipole moment: 0 -1.973992e-02 -3.318982e-02 -1.358145e-02 4.093513e-02 -5.017387e-02 -8.436013e-02 -3.452062e-02 1.040467e-01 < Total dipole moment: 1 -1.777069e-02 -3.356651e-02 -2.195851e-02 4.387122e-02 -4.516859e-02 -8.531757e-02 -5.581298e-02 1.115095e-01 < Total dipole moment: 2 -3.230792e-02 -8.476867e-02 5.261104e-02 1.048687e-01 -8.211856e-02 -2.154605e-01 1.337239e-01 2.665498e-01 < Total dipole moment: 3 -5.273642e-02 -6.055725e-02 2.536221e-02 8.421135e-02 -1.340426e-01 -1.539212e-01 6.446432e-02 2.140439e-01 < Total dipole moment: 4 9.404667e-02 4.027527e-02 -1.056279e-02 1.028516e-01 2.390429e-01 1.023695e-01 -2.684795e-02 2.614227e-01 < Total dipole moment: 5 -1.595088e-02 -2.851124e-02 -2.962184e-02 4.409960e-02 -4.054309e-02 -7.246836e-02 -7.529123e-02 1.120900e-01 < Total dipole moment: 6 6.064511e-02 -1.707884e-02 -4.948844e-04 6.300604e-02 1.541445e-01 -4.341010e-02 -1.257871e-03 1.601454e-01 < Total dipole moment: 7 -9.569216e-03 -3.141730e-02 -1.324329e-02 3.541188e-02 -2.432252e-02 -7.985483e-02 -3.366108e-02 9.000804e-02 < Total dipole moment: 8 -2.721155e-02 -4.356142e-02 1.022954e-02 5.237088e-02 -6.916488e-02 -1.107221e-01 2.600090e-02 1.331135e-01 < Total dipole moment: 9 -4.063606e-02 -6.907755e-02 3.139533e-02 8.607359e-02 -1.032866e-01 -1.755776e-01 7.979897e-02 2.187773e-01 < Total dipole moment: 10 8.052909e-03 5.570462e-03 -2.275683e-02 2.477403e-02 2.046846e-02 1.415871e-02 -5.784211e-02 6.296933e-02 < Total dipole moment: 11 -3.905903e-02 -5.424957e-02 -3.961347e-05 6.684778e-02 -9.927816e-02 -1.378887e-01 -1.006874e-04 1.699101e-01 < Total dipole moment: 12 1.419031e-03 -2.922162e-02 -2.599087e-02 3.913364e-02 3.606819e-03 -7.427396e-02 -6.606221e-02 9.946781e-02 < Total dipole moment: 13 -1.235558e-02 -3.424427e-02 -2.695566e-03 3.650475e-02 -3.140475e-02 -8.704028e-02 -6.851446e-03 9.278583e-02 < Total dipole moment: 14 7.457088e-02 4.366928e-02 -3.595095e-02 9.359644e-02 1.895403e-01 1.109963e-01 -9.137822e-02 2.378985e-01 < Total dipole moment: 15 9.152703e-03 -1.349763e-02 -1.420603e-02 2.162797e-02 2.326386e-02 -3.430757e-02 -3.610812e-02 5.497284e-02 < Total dipole moment: 16 -6.697317e-02 -5.952393e-02 -7.425213e-03 8.990905e-02 -1.702289e-01 -1.512948e-01 -1.887301e-02 2.285261e-01 < Total dipole moment: 17 -2.586765e-02 -5.426944e-02 -2.922327e-04 6.011982e-02 -6.574902e-02 -1.379392e-01 -7.427816e-04 1.528094e-01 < Total dipole moment: 18 -4.874661e-02 -8.038118e-02 -1.300367e-01 1.604585e-01 -1.239016e-01 -2.043086e-01 -3.305205e-01 4.078448e-01 < Total dipole moment: 19 7.469174e-02 5.461612e-02 3.091388e-03 9.258150e-02 1.898475e-01 1.388204e-01 7.857526e-03 2.353187e-01 < Total dipole moment: 20 -3.003004e-02 -6.506727e-02 2.992151e-02 7.765855e-02 -7.632876e-02 -1.653845e-01 7.605292e-02 1.973884e-01 < Total dipole moment: 21 9.279252e-03 1.768542e-02 -1.792051e-02 2.683325e-02 2.358551e-02 4.495185e-02 -4.554941e-02 6.820333e-02 < Total dipole moment: 22 -1.049362e-01 -9.055164e-02 3.451114e-02 1.428363e-01 -2.667212e-01 -2.301593e-01 8.771859e-02 3.630539e-01 < Total dipole moment: 23 -2.607826e-02 -5.154916e-02 1.990806e-02 6.110419e-02 -6.628433e-02 -1.310249e-01 5.060125e-02 1.553114e-01 < Total dipole moment: 24 -1.361243e-01 -6.912349e-02 -4.661616e-02 1.596275e-01 -3.459936e-01 -1.756944e-01 -1.184865e-01 4.057328e-01 < Total dipole moment: 25 -6.027966e-02 -4.673425e-02 -2.325546e-02 7.974048e-02 -1.532156e-01 -1.187866e-01 -5.910949e-02 2.026801e-01 < Total dipole moment: 26 -7.256789e-02 -4.182829e-02 -4.586432e-02 9.549471e-02 -1.844492e-01 -1.063169e-01 -1.165755e-01 2.427234e-01 < Total dipole moment: 27 -7.371507e-03 -2.607557e-02 -2.243799e-02 3.518150e-02 -1.873651e-02 -6.627749e-02 -5.703170e-02 8.942247e-02 < Total dipole moment: 28 -9.567417e-02 -8.271755e-02 -1.202463e-01 1.745134e-01 -2.431795e-01 -2.102471e-01 -3.056358e-01 4.435689e-01 < Total dipole moment: 29 9.193964e-03 1.149579e-02 -3.512604e-02 3.808570e-02 2.336873e-02 2.921939e-02 -8.928150e-02 9.680422e-02 < Total dipole moment: 30 -1.173714e-02 -2.366719e-02 -7.904184e-02 8.333972e-02 -2.983284e-02 -6.015601e-02 -2.009044e-01 2.118285e-01 < Total dipole moment: 31 -8.263718e-02 -7.619007e-02 5.077527e-02 1.233368e-01 -2.100428e-01 -1.936559e-01 1.290579e-01 3.134909e-01 < Total dipole moment: 32 4.764910e-02 3.806820e-02 -9.591504e-04 6.099627e-02 1.211120e-01 9.675973e-02 -2.437918e-03 1.550371e-01 < Total dipole moment: 33 -2.808943e-02 -3.850988e-02 2.913370e-02 5.586412e-02 -7.139623e-02 -9.788236e-02 7.405050e-02 1.419925e-01 < Total dipole moment: 34 -9.839609e-02 -3.813068e-02 -4.349447e-03 1.056156e-01 -2.500980e-01 -9.691853e-02 -1.105519e-02 2.684482e-01 < Total dipole moment: 35 -2.719831e-04 1.917482e-02 -1.335277e-02 2.336759e-02 -6.913123e-04 4.873754e-02 -3.393937e-02 5.939450e-02 < Total dipole moment: 36 -6.618780e-02 -5.901667e-02 -4.482670e-02 9.936411e-02 -1.682326e-01 -1.500055e-01 -1.139381e-01 2.525584e-01 < Total dipole moment: 37 7.230934e-03 -5.931059e-02 -1.894117e-02 6.268014e-02 1.837921e-02 -1.507525e-01 -4.814367e-02 1.593171e-01 < Total dipole moment: 38 5.881133e-03 -6.625221e-02 1.225202e-02 6.763176e-02 1.494835e-02 -1.683964e-01 3.114154e-02 1.719028e-01 < Total dipole moment: 39 -2.142801e-02 -8.444119e-02 -1.429995e-01 1.674465e-01 -5.446459e-02 -2.146281e-01 -3.634686e-01 4.256067e-01 < Total dipole moment: 40 4.479250e-02 -1.307812e-02 3.765153e-02 5.995867e-02 1.138512e-01 -3.324126e-02 9.570065e-02 1.523998e-01 < Total dipole moment: 41 3.493678e-02 -3.023587e-02 4.312713e-02 6.320392e-02 8.880047e-02 -7.685192e-02 1.096182e-01 1.606484e-01 < Total dipole moment: 42 1.942162e-02 3.144419e-03 -1.527617e-02 2.490880e-02 4.936485e-02 7.992318e-03 -3.882817e-02 6.331187e-02 < Total dipole moment: 43 -6.191780e-02 -9.196502e-02 1.395442e-02 1.117412e-01 -1.573794e-01 -2.337518e-01 3.546861e-02 2.840180e-01 < Total dipole moment: 44 -1.237321e-01 -7.724019e-02 -5.360251e-02 1.553992e-01 -3.144957e-01 -1.963250e-01 -1.362440e-01 3.949854e-01 < Total dipole moment: 45 -4.762755e-02 -7.620625e-02 -2.889265e-02 9.439577e-02 -1.210572e-01 -1.936970e-01 -7.343780e-02 2.399302e-01 < Total dipole moment: 46 -8.040640e-02 -1.051360e-01 -1.514983e-01 2.011728e-01 -2.043727e-01 -2.672291e-01 -3.850702e-01 5.113303e-01 < Total dipole moment: 47 6.067273e-02 3.751550e-02 2.501653e-03 7.137822e-02 1.542147e-01 9.535492e-02 6.358568e-03 1.814254e-01 < Total dipole moment: 48 -7.243912e-02 -9.931801e-02 4.660390e-02 1.314664e-01 -1.841219e-01 -2.524413e-01 1.184553e-01 3.341544e-01 < Total dipole moment: 49 -4.995493e-02 -2.357383e-02 -2.310891e-02 5.987689e-02 -1.269728e-01 -5.991870e-02 -5.873700e-02 1.521919e-01 < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic dipole moment: 0 7.946997e-03 -2.185424e-02 5.629465e-04 2.326111e-02 2.019926e-02 -5.554795e-02 1.430867e-03 5.912387e-02 < Electronic dipole moment: 1 9.916227e-03 -2.223093e-02 -7.814111e-03 2.556572e-02 2.520454e-02 -5.650539e-02 -1.986149e-02 6.498159e-02 < Electronic dipole moment: 2 -4.621008e-03 -7.343308e-02 6.675544e-02 9.934817e-02 -1.174543e-02 -1.866483e-01 1.696754e-01 2.525179e-01 < Electronic dipole moment: 3 -2.504950e-02 -4.922166e-02 3.950661e-02 6.790451e-02 -6.366950e-02 -1.251090e-01 1.004158e-01 1.725961e-01 < Electronic dipole moment: 4 1.217336e-01 5.161085e-02 3.581606e-03 1.322708e-01 3.094160e-01 1.311817e-01 9.103537e-03 3.361990e-01 < Electronic dipole moment: 5 1.173604e-02 -1.717566e-02 -1.547744e-02 2.592854e-02 2.983003e-02 -4.365618e-02 -3.933974e-02 6.590378e-02 < Electronic dipole moment: 6 8.833202e-02 -5.743260e-03 1.364952e-02 8.956473e-02 2.245177e-01 -1.459791e-02 3.469362e-02 2.276509e-01 < Electronic dipole moment: 7 1.811770e-02 -2.008172e-02 9.011157e-04 2.706175e-02 4.605060e-02 -5.104265e-02 2.290408e-03 6.878412e-02 < Electronic dipole moment: 8 4.753612e-04 -3.222584e-02 2.437394e-02 4.040816e-02 1.208248e-03 -8.190992e-02 6.195239e-02 1.027073e-01 < Electronic dipole moment: 9 -1.294915e-02 -5.774196e-02 4.553973e-02 7.467049e-02 -3.291347e-02 -1.467655e-01 1.157505e-01 1.897935e-01 < Electronic dipole moment: 10 3.573982e-02 1.690605e-02 -8.612430e-03 4.046385e-02 9.084158e-02 4.297089e-02 -2.189062e-02 1.028489e-01 < Electronic dipole moment: 11 -1.137211e-02 -4.291399e-02 1.410479e-02 4.658198e-02 -2.890503e-02 -1.090765e-01 3.585080e-02 1.183996e-01 < Electronic dipole moment: 12 2.910594e-02 -1.788603e-02 -1.184647e-02 3.615806e-02 7.397995e-02 -4.546177e-02 -3.011073e-02 9.190463e-02 < Electronic dipole moment: 13 1.533134e-02 -2.290869e-02 1.144884e-02 2.984851e-02 3.896837e-02 -5.822809e-02 2.910004e-02 7.586737e-02 < Electronic dipole moment: 14 1.022578e-01 5.500487e-02 -2.180655e-02 1.181428e-01 2.599134e-01 1.398085e-01 -5.542673e-02 3.002891e-01 < Electronic dipole moment: 15 3.683962e-02 -2.162049e-03 -6.162425e-05 3.690306e-02 9.363698e-02 -5.495382e-03 -1.566333e-04 9.379823e-02 < Electronic dipole moment: 16 -3.928626e-02 -4.818835e-02 6.719188e-03 6.253539e-02 -9.985574e-02 -1.224826e-01 1.707848e-02 1.589491e-01 < Electronic dipole moment: 17 1.819263e-03 -4.293386e-02 1.385217e-02 4.514985e-02 4.624106e-03 -1.091270e-01 3.520871e-02 1.147595e-01 < Electronic dipole moment: 18 -2.105970e-02 -6.904560e-02 -1.158923e-01 1.365351e-01 -5.352843e-02 -1.754964e-01 -2.945690e-01 3.470377e-01 < Electronic dipole moment: 19 1.023787e-01 6.595171e-02 1.723579e-02 1.229963e-01 2.602206e-01 1.676326e-01 4.380901e-02 3.126255e-01 < Electronic dipole moment: 20 -2.343128e-03 -5.373169e-02 4.406592e-02 6.952978e-02 -5.955638e-03 -1.365724e-01 1.120044e-01 1.767271e-01 < Electronic dipole moment: 21 3.696616e-02 2.902100e-02 -3.776113e-03 4.714843e-02 9.395864e-02 7.376404e-02 -9.597924e-03 1.198394e-01 < Electronic dipole moment: 22 -7.724928e-02 -7.921605e-02 4.865554e-02 1.208718e-01 -1.963481e-01 -2.013472e-01 1.236701e-01 3.072256e-01 < Electronic dipole moment: 23 1.608656e-03 -4.021357e-02 3.405246e-02 5.271896e-02 4.088797e-03 -1.022127e-01 8.655274e-02 1.339983e-01 < Electronic dipole moment: 24 -1.084374e-01 -5.778791e-02 -3.247176e-02 1.270926e-01 -2.756204e-01 -1.468822e-01 -8.253499e-02 3.230372e-01 < Electronic dipole moment: 25 -3.259274e-02 -3.539867e-02 -9.111057e-03 4.897309e-02 -8.284251e-02 -8.997446e-02 -2.315800e-02 1.244772e-01 < Electronic dipole moment: 26 -4.488097e-02 -3.049271e-02 -3.171992e-02 6.285110e-02 -1.140761e-01 -7.750475e-02 -8.062400e-02 1.597516e-01 < Electronic dipole moment: 27 2.031541e-02 -1.473998e-02 -8.293592e-03 2.643419e-02 5.163662e-02 -3.746531e-02 -2.108021e-02 6.718903e-02 < Electronic dipole moment: 28 -6.798725e-02 -7.138197e-02 -1.061019e-01 1.448284e-01 -1.728064e-01 -1.814349e-01 -2.696843e-01 3.681172e-01 < Electronic dipole moment: 29 3.688088e-02 2.283137e-02 -2.098164e-02 4.818402e-02 9.374186e-02 5.803158e-02 -5.333001e-02 1.224716e-01 < Electronic dipole moment: 30 1.594977e-02 -1.233161e-02 -6.489744e-02 6.795691e-02 4.054029e-02 -3.134383e-02 -1.649529e-01 1.727293e-01 < Electronic dipole moment: 31 -5.495027e-02 -6.485448e-02 6.491967e-02 1.069589e-01 -1.396697e-01 -1.648437e-01 1.650094e-01 2.718624e-01 < Electronic dipole moment: 32 7.533601e-02 4.940378e-02 1.318525e-02 9.104998e-02 1.914851e-01 1.255719e-01 3.351357e-02 2.314260e-01 < Electronic dipole moment: 33 -4.025214e-04 -2.717429e-02 4.327811e-02 5.110380e-02 -1.023108e-03 -6.907018e-02 1.100020e-01 1.298929e-01 < Electronic dipole moment: 34 -7.070918e-02 -2.679509e-02 9.794954e-03 7.624766e-02 -1.797248e-01 -6.810634e-02 2.489629e-02 1.938023e-01 < Electronic dipole moment: 35 2.741493e-02 3.051040e-02 7.916263e-04 4.102548e-02 6.968181e-02 7.754973e-02 2.012114e-03 1.042764e-01 < Electronic dipole moment: 36 -3.850089e-02 -4.768109e-02 -3.068230e-02 6.853618e-02 -9.785952e-02 -1.211933e-01 -7.798663e-02 1.742016e-01 < Electronic dipole moment: 37 3.491785e-02 -4.797501e-02 -4.796770e-03 5.953038e-02 8.875233e-02 -1.219403e-01 -1.219218e-02 1.513112e-01 < Electronic dipole moment: 38 3.356805e-02 -5.491663e-02 2.639642e-02 6.956595e-02 8.532148e-02 -1.395842e-01 6.709303e-02 1.768190e-01 < Electronic dipole moment: 39 6.258900e-03 -7.310561e-02 -1.288551e-01 1.482810e-01 1.590854e-02 -1.858160e-01 -3.275172e-01 3.768927e-01 < Electronic dipole moment: 40 7.247941e-02 -1.742533e-03 5.179593e-02 8.910174e-02 1.842243e-01 -4.429078e-03 1.316521e-01 2.264741e-01 < Electronic dipole moment: 41 6.262370e-02 -1.890028e-02 5.727153e-02 8.694237e-02 1.591736e-01 -4.803973e-02 1.455697e-01 2.209855e-01 < Electronic dipole moment: 42 4.710854e-02 1.448000e-02 -1.131772e-03 4.929671e-02 1.197380e-01 3.680450e-02 -2.876678e-03 1.252998e-01 < Electronic dipole moment: 43 -3.423089e-02 -8.062944e-02 2.809882e-02 9.199133e-02 -8.700627e-02 -2.049396e-01 7.142010e-02 2.338187e-01 < Electronic dipole moment: 44 -9.604520e-02 -6.590460e-02 -3.945811e-02 1.229839e-01 -2.441226e-01 -1.675128e-01 -1.002925e-01 3.125939e-01 < Electronic dipole moment: 45 -1.994064e-02 -6.487066e-02 -1.474825e-02 6.945029e-02 -5.068406e-02 -1.648848e-01 -3.748631e-02 1.765251e-01 < Electronic dipole moment: 46 -5.271949e-02 -9.380040e-02 -1.373539e-01 1.744819e-01 -1.339996e-01 -2.384169e-01 -3.491187e-01 4.434889e-01 < Electronic dipole moment: 47 8.835964e-02 4.885109e-02 1.664605e-02 1.023276e-01 2.245878e-01 1.241671e-01 4.231006e-02 2.600910e-01 < Electronic dipole moment: 48 -4.475220e-02 -8.798243e-02 6.074831e-02 1.159052e-01 -1.137488e-01 -2.236291e-01 1.544068e-01 2.946018e-01 < Electronic dipole moment: 49 -2.226801e-02 -1.223824e-02 -8.964510e-03 2.694441e-02 -5.659966e-02 -3.110652e-02 -2.278552e-02 6.848588e-02 < < | from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Transition dipole moment: 0 -> 1 -6.400540e-01 -2.929818e-01 -6.175995e-02 7.066270e-01 -1.626855e+00 -7.446857e-01 -1.569782e-01 1.796067e+00 < Transition dipole moment: 0 -> 2 7.721137e-02 1.176167e-01 1.418935e+00 1.425893e+00 1.962518e-01 2.989520e-01 3.606574e+00 3.624260e+00 < Transition dipole moment: 0 -> 3 3.114098e-01 1.276318e+00 -1.735116e-01 1.325168e+00 7.915250e-01 3.244078e+00 -4.410226e-01 3.368243e+00 < Transition dipole moment: 0 -> 4 9.497044e-02 2.198209e-01 1.478815e-01 2.814419e-01 2.413908e-01 5.587291e-01 3.758773e-01 7.153541e-01 < Transition dipole moment: 0 -> 5 1.048967e-03 6.578462e-02 -9.108403e-02 1.123611e-01 2.666208e-03 1.672078e-01 -2.315126e-01 2.855935e-01 < Transition dipole moment: 0 -> 6 4.900584e-02 1.430289e-02 -9.649647e-01 9.663141e-01 1.245604e-01 3.635432e-02 -2.452696e+00 2.456126e+00 < Transition dipole moment: 0 -> 7 2.441912e-01 -3.814962e-01 -6.113088e-01 7.608332e-01 6.206723e-01 -9.696668e-01 -1.553792e+00 1.933846e+00 < Transition dipole moment: 0 -> 8 9.532879e-01 -1.047424e+00 1.506164e-01 1.424269e+00 2.423017e+00 -2.662288e+00 3.828287e-01 3.620130e+00 < Transition dipole moment: 0 -> 9 1.426150e+00 3.311734e-01 -4.748450e-02 1.464866e+00 3.624912e+00 8.417589e-01 -1.206936e-01 3.723320e+00 < Transition dipole moment: 0 -> 10 1.682476e-04 -6.885925e-02 3.482639e-03 6.894747e-02 4.276429e-04 -1.750228e-01 8.851987e-03 1.752470e-01 < Transition dipole moment: 0 -> 11 -5.413737e-02 4.936624e-01 -4.934529e-02 4.990675e-01 -1.376035e-01 1.254765e+00 -1.254233e-01 1.268503e+00 < Transition dipole moment: 0 -> 12 1.534599e-02 -1.256306e-01 -1.739146e-02 1.277537e-01 3.900564e-02 -3.193211e-01 -4.420468e-02 3.247175e-01 < Transition dipole moment: 0 -> 13 -2.091193e-02 4.809075e-02 2.433686e-01 2.489544e-01 -5.315283e-02 1.222345e-01 6.185814e-01 6.327792e-01 < Transition dipole moment: 0 -> 14 4.077377e-03 3.049688e-02 -9.848838e-03 3.230610e-02 1.036366e-02 7.751536e-02 -2.503325e-02 8.211394e-02 < Transition dipole moment: 0 -> 15 -3.342084e-03 9.167687e-03 1.721328e-02 1.978669e-02 -8.494732e-03 2.330194e-02 4.375181e-02 5.029276e-02 < Transition dipole moment: 0 -> 16 -2.231654e-02 -1.476447e-02 -3.087363e-01 3.098937e-01 -5.672300e-02 -3.752755e-02 -7.847296e-01 7.876715e-01 < Transition dipole moment: 0 -> 17 -6.796796e-02 -3.470947e-01 3.087141e-02 3.550315e-01 -1.727574e-01 -8.822268e-01 7.846730e-02 9.024003e-01 < Transition dipole moment: 0 -> 18 -9.527331e-03 -5.010759e-02 -1.463096e-02 5.306228e-02 -2.421606e-02 -1.273608e-01 -3.718819e-02 1.348709e-01 < Transition dipole moment: 0 -> 19 2.319116e-03 5.685853e-03 -7.751830e-03 9.889291e-03 5.894605e-03 1.445200e-02 -1.970319e-02 2.513608e-02 < Transition dipole moment: 0 -> 20 1.050196e-01 -8.637560e-02 -2.220293e-02 1.377782e-01 2.669331e-01 -2.195449e-01 -5.643423e-02 3.501972e-01 < Transition dipole moment: 0 -> 21 4.088706e-03 4.601403e-03 3.226534e-04 6.163971e-03 1.039246e-02 1.169560e-02 8.201032e-04 1.566725e-02 < Transition dipole moment: 0 -> 22 -6.758914e-03 -1.087058e-03 -5.921263e-03 9.051296e-03 -1.717945e-02 -2.763026e-03 -1.505035e-02 2.300611e-02 < Transition dipole moment: 0 -> 23 -1.144387e-02 8.444055e-04 -1.294501e-03 1.154777e-02 -2.908743e-02 2.146265e-03 -3.290294e-03 2.935151e-02 < Transition dipole moment: 0 -> 24 -2.579466e-03 -3.252884e-04 1.185384e-02 1.213561e-02 -6.556349e-03 -8.268008e-04 3.012946e-02 3.084564e-02 < Transition dipole moment: 0 -> 25 -1.906876e-03 1.860542e-02 -2.413331e-02 3.053219e-02 -4.846796e-03 4.729026e-02 -6.134078e-02 7.760510e-02 < Transition dipole moment: 0 -> 26 -2.008223e-03 -3.532982e-04 1.224161e-02 1.241027e-02 -5.104395e-03 -8.979946e-04 3.111507e-02 3.154376e-02 < Transition dipole moment: 0 -> 27 2.831454e-03 1.888208e-02 -6.954067e-03 2.032017e-02 7.196840e-03 4.799347e-02 -1.767548e-02 5.164872e-02 < Transition dipole moment: 0 -> 28 2.006195e-01 -3.607624e-01 -9.243699e-02 4.230157e-01 5.099239e-01 -9.169667e-01 -2.349514e-01 1.075199e+00 < Transition dipole moment: 0 -> 29 2.019568e-02 -3.102171e-02 2.147913e-01 2.179576e-01 5.133232e-02 -7.884935e-02 5.459450e-01 5.539929e-01 < Transition dipole moment: 0 -> 30 -1.127456e-02 8.527577e-03 -7.078891e-01 7.080302e-01 -2.865707e-02 2.167494e-02 -1.799275e+00 1.799634e+00 < Transition dipole moment: 0 -> 31 -1.622658e-02 3.647969e-03 4.744388e-02 5.027456e-02 -4.124386e-02 9.272214e-03 1.205903e-01 1.277852e-01 < Transition dipole moment: 0 -> 32 -1.149223e-01 -3.516000e-01 -2.390948e-02 3.706769e-01 -2.921035e-01 -8.936781e-01 -6.077185e-02 9.421668e-01 < Transition dipole moment: 0 -> 33 -2.618737e-02 -6.943043e-02 4.301489e-02 8.577088e-02 -6.656167e-02 -1.764746e-01 1.093330e-01 2.180079e-01 < Transition dipole moment: 0 -> 34 7.660644e-04 -5.907424e-02 5.238046e-01 5.271258e-01 1.947142e-03 -1.501518e-01 1.331379e+00 1.339820e+00 < Transition dipole moment: 0 -> 35 3.886744e-02 7.294380e-01 2.198721e-02 7.308036e-01 9.879119e-02 1.854047e+00 5.588594e-02 1.857518e+00 < Transition dipole moment: 0 -> 36 6.171649e-03 -9.242576e-04 -1.956629e-03 6.540023e-03 1.568677e-02 -2.349229e-03 -4.973256e-03 1.662308e-02 < Transition dipole moment: 0 -> 37 8.289888e-03 1.557043e-03 -5.805620e-04 8.454802e-03 2.107080e-02 3.957611e-03 -1.475642e-03 2.148997e-02 < Transition dipole moment: 0 -> 38 -1.195852e-02 6.252219e-03 3.445357e-03 1.392720e-02 -3.039554e-02 1.589156e-02 8.757226e-03 3.539943e-02 < Transition dipole moment: 0 -> 39 -2.027176e-02 5.546224e-03 9.947303e-02 1.016690e-01 -5.152568e-02 1.409710e-02 2.528353e-01 2.584169e-01 < Transition dipole moment: 0 -> 40 -8.150317e-02 8.243138e-02 -5.051205e-03 1.160311e-01 -2.071604e-01 2.095197e-01 -1.283888e-02 2.949217e-01 < Transition dipole moment: 0 -> 41 -1.725424e-02 -2.687071e-02 -4.774481e-03 3.228838e-02 -4.385591e-02 -6.829855e-02 -1.213552e-02 8.206889e-02 < Transition dipole moment: 0 -> 42 8.340545e-01 -1.082609e-02 -7.355974e-04 8.341251e-01 2.119956e+00 -2.751718e-02 -1.869703e-03 2.120135e+00 < Transition dipole moment: 0 -> 43 7.419910e-01 -4.785632e-03 2.920739e-03 7.420122e-01 1.885953e+00 -1.216387e-02 7.423780e-03 1.886007e+00 < Transition dipole moment: 0 -> 44 -2.536728e-02 1.092977e-03 4.688422e-02 5.331814e-02 -6.447721e-02 2.778071e-03 1.191678e-01 1.355212e-01 < Transition dipole moment: 0 -> 45 -9.280534e-02 5.450481e-02 -4.157474e-03 1.077074e-01 -2.358877e-01 1.385374e-01 -1.056725e-02 2.737650e-01 < Transition dipole moment: 0 -> 46 9.920355e-03 -8.279666e-04 -2.568946e-03 1.028098e-02 2.521503e-02 -2.104482e-03 -6.529610e-03 2.613164e-02 < Transition dipole moment: 0 -> 47 4.894090e-02 5.841292e-04 -9.463395e-04 4.895353e-02 1.243954e-01 1.484709e-03 -2.405355e-03 1.244275e-01 < Transition dipole moment: 0 -> 48 7.958037e-01 -1.826545e-03 2.798764e-03 7.958108e-01 2.022732e+00 -4.642616e-03 7.113750e-03 2.022750e+00 < Transition dipole moment: 0 -> 49 -5.626166e-03 6.753032e-03 2.285646e-03 9.081925e-03 -1.430029e-02 1.716450e-02 5.809533e-03 2.308396e-02 < < < ********** DONE: AM1-CIS ********** < < < < ========= Initial conditions < Energies: < | kind | [a.u.] | [eV] | < Core kinetic: 0.000000e+00 0.000000e+00 < Core repulsion: 2.193282e+01 5.968271e+02 < Electronic < (inc. core rep.): -1.216942e+01 -3.311495e+02 < Total: -1.216942e+01 -3.311495e+02 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 0.000000e+00 3.779452e-02 0.000000e+00 0.000000e+00 2.000000e-02 0.000000e+00 < Atom coordinates: 1 C 2.822873e+00 -2.834589e-02 3.779452e-03 1.493800e+00 -1.500000e-02 2.000000e-03 < Atom coordinates: 2 H -6.614042e-01 1.967394e+00 1.889726e-03 -3.500000e-01 1.041100e+00 1.000000e-03 < Atom coordinates: 3 H -6.956082e-01 -9.836025e-01 -1.738548e+00 -3.681000e-01 -5.205000e-01 -9.200000e-01 < Atom coordinates: 4 H -6.991987e-01 -9.841694e-01 1.703777e+00 -3.700000e-01 -5.208000e-01 9.016000e-01 < Atom coordinates: 5 H 3.499584e+00 9.826576e-01 -1.702076e+00 1.851900e+00 5.200000e-01 -9.007000e-01 < Atom coordinates: 6 H 3.458199e+00 9.902165e-01 1.719651e+00 1.830000e+00 5.240000e-01 9.100000e-01 < Atom coordinates: 7 H 3.514891e+00 -1.965504e+00 0.000000e+00 1.860000e+00 -1.040100e+00 0.000000e+00 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.409688e+00 4.008514e-03 9.965583e-04 7.459748e-01 2.121214e-03 5.273559e-04 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04 < < | i-th | atom type | px[a.u.] | py[a.u.] | pz[a.u.] | | px[u] | py[u] | pz[u] | [u] = [(g/Mol)*(angst/fs)] < Atom momenta: 0 C 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 < Atom momenta: 1 C 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 < Atom momenta: 2 H 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 < Atom momenta: 3 H 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 < Atom momenta: 4 H 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 < Atom momenta: 5 H 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 < Atom momenta: 6 H 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 < Atom momenta: 7 H 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 < < < ========== START: MD step 1 < ********** START: AM1-SCF ********** < | RMS density | DIIS error | DIIS on/off | damping on/off | < < < < AM1-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.235266e+00 -3.361357e+01 < Energy of MO: 1 occ -8.656442e-01 -2.355557e+01 < Energy of MO: 2 occ -5.571048e-01 -1.515971e+01 < Energy of MO: 3 occ -5.516919e-01 -1.501242e+01 < Energy of MO: 4 occ -4.786106e-01 -1.302376e+01 < Energy of MO: 5 occ -4.379944e-01 -1.191853e+01 < Energy of MO: 6 occ -4.317727e-01 -1.174923e+01 < Energy of MO: 7 unocc 1.524652e-01 4.148823e+00 < Energy of MO: 8 unocc 1.566483e-01 4.262651e+00 < Energy of MO: 9 unocc 1.686448e-01 4.589094e+00 < Energy of MO: 10 unocc 1.840896e-01 5.009374e+00 < Energy of MO: 11 unocc 1.861109e-01 5.064377e+00 < Energy of MO: 12 unocc 1.890132e-01 5.143352e+00 < Energy of MO: 13 unocc 1.950715e-01 5.308208e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.246035e+01 -3.390662e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.193269e+01 5.968237e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -1.973195e-02 -3.318328e-02 -1.357987e-02 4.092546e-02 -5.015363e-02 -8.434351e-02 -3.451660e-02 1.040222e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 7.951735e-03 -2.185401e-02 5.638061e-04 2.326254e-02 2.021130e-02 -5.554736e-02 1.433053e-03 5.912749e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -2.768369e-02 -1.132927e-02 -1.414368e-02 3.308750e-02 -7.036493e-02 -2.879615e-02 -3.594965e-02 8.410005e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.164411e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.148227e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 7.497969e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 6.945006e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 7.030663e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 7.042916e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 7.029912e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 7.579913e-02 < < ********** DONE: AM1-SCF ********** < < < ********** START: AM1-CIS ********** < ----------- START: Calculation of the CIS matrix ----------- < ----------- DONE: Calculation of the CIS matrix ----------- < < ====== START: Direct-CIS ===== < < ====== DONE: Direct-CIS ===== < < < | i-th | e[a.u.] | e[eV] | dominant eigenvector coefficients (occ. -> vir.) | < Excitation energies: 1 2.909248e-01 7.916530e+00 7.073931e-01 (6 -> 7) < Excitation energies: 2 3.076085e-01 8.370520e+00 6.074108e-01 (6 -> 11) < Excitation energies: 3 3.114667e-01 8.475508e+00 5.188111e-01 (5 -> 11) < Excitation energies: 4 3.126522e-01 8.507768e+00 6.431621e-01 (6 -> 12) < Excitation energies: 5 3.178997e-01 8.650560e+00 5.942106e-01 (5 -> 13) < Excitation energies: 6 3.183323e-01 8.662332e+00 7.450441e-01 (6 -> 8) < Excitation energies: 7 3.240369e-01 8.817563e+00 6.159964e-01 (6 -> 9) < Excitation energies: 8 3.258226e-01 8.866155e+00 7.430692e-01 (5 -> 9) < Excitation energies: 9 3.279786e-01 8.924822e+00 5.157413e-01 (4 -> 11) < Excitation energies: 10 3.316407e-01 9.024475e+00 5.460444e-01 (5 -> 13) < Excitation energies: 11 3.426855e-01 9.325022e+00 -4.964818e-01 (5 -> 8) < Excitation energies: 12 3.447262e-01 9.380551e+00 5.709542e-01 (5 -> 10) < Excitation energies: 13 3.472158e-01 9.448300e+00 -4.826733e-01 (4 -> 7) < Excitation energies: 14 3.617839e-01 9.844721e+00 6.475738e-01 (5 -> 12) < Excitation energies: 15 3.643230e-01 9.913813e+00 8.032782e-01 (6 -> 13) < Excitation energies: 16 3.679814e-01 1.001336e+01 8.140774e-01 (4 -> 7) < Excitation energies: 17 3.757865e-01 1.022575e+01 7.784503e-01 (4 -> 8) < Excitation energies: 18 3.784485e-01 1.029819e+01 8.945204e-01 (4 -> 10) < Excitation energies: 19 3.823106e-01 1.040328e+01 -7.314736e-01 (4 -> 12) < Excitation energies: 20 3.928222e-01 1.068932e+01 -7.013124e-01 (4 -> 9) < Excitation energies: 21 4.089585e-01 1.112842e+01 8.027076e-01 (4 -> 13) < Excitation energies: 22 4.275101e-01 1.163324e+01 7.182720e-01 (3 -> 9) < Excitation energies: 23 4.326323e-01 1.177262e+01 7.218398e-01 (2 -> 9) < Excitation energies: 24 4.607643e-01 1.253813e+01 9.191027e-01 (3 -> 7) < Excitation energies: 25 4.644930e-01 1.263960e+01 7.505426e-01 (3 -> 8) < Excitation energies: 26 4.662976e-01 1.268871e+01 7.811063e-01 (2 -> 7) < Excitation energies: 27 4.715059e-01 1.283043e+01 8.794277e-01 (2 -> 8) < Excitation energies: 28 4.831753e-01 1.314797e+01 8.568773e-01 (3 -> 10) < Excitation energies: 29 4.870545e-01 1.325353e+01 6.562122e-01 (3 -> 12) < Excitation energies: 30 4.898189e-01 1.332876e+01 7.119936e-01 (2 -> 10) < Excitation energies: 31 4.946665e-01 1.346067e+01 5.871791e-01 (3 -> 11) < Excitation energies: 32 4.949257e-01 1.346772e+01 6.735995e-01 (2 -> 12) < Excitation energies: 33 5.002911e-01 1.361372e+01 5.510830e-01 (2 -> 11) < Excitation energies: 34 5.062152e-01 1.377493e+01 9.110871e-01 (3 -> 13) < Excitation energies: 35 5.094154e-01 1.386201e+01 7.971633e-01 (2 -> 13) < Excitation energies: 36 7.535639e-01 2.050568e+01 9.839454e-01 (1 -> 7) < Excitation energies: 37 7.563157e-01 2.058056e+01 9.756676e-01 (1 -> 8) < Excitation energies: 38 7.648967e-01 2.081407e+01 8.708009e-01 (1 -> 9) < Excitation energies: 39 7.832985e-01 2.131481e+01 9.180361e-01 (1 -> 10) < Excitation energies: 40 7.868443e-01 2.141130e+01 -6.447598e-01 (1 -> 12) < Excitation energies: 41 7.887782e-01 2.146392e+01 5.923024e-01 (1 -> 12) < Excitation energies: 42 8.042292e-01 2.188436e+01 8.842711e-01 (1 -> 13) < Excitation energies: 43 1.073248e+00 2.920481e+01 7.703843e-01 (0 -> 9) < Excitation energies: 44 1.118286e+00 3.043035e+01 9.864491e-01 (0 -> 7) < Excitation energies: 45 1.122710e+00 3.055074e+01 9.483466e-01 (0 -> 8) < Excitation energies: 46 1.142691e+00 3.109446e+01 9.230426e-01 (0 -> 10) < Excitation energies: 47 1.147479e+00 3.122476e+01 -7.913496e-01 (0 -> 12) < Excitation energies: 48 1.151906e+00 3.134521e+01 6.449344e-01 (0 -> 11) < Excitation energies: 49 1.165992e+00 3.172850e+01 9.140126e-01 (0 -> 13) < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total dipole moment: 0 -1.973195e-02 -3.318328e-02 -1.357987e-02 4.092546e-02 -5.015363e-02 -8.434351e-02 -3.451660e-02 1.040222e-01 < Total dipole moment: 1 -1.776019e-02 -3.356072e-02 -2.195815e-02 4.386236e-02 -4.514190e-02 -8.530286e-02 -5.581205e-02 1.114870e-01 < Total dipole moment: 2 -3.230951e-02 -8.476606e-02 5.262477e-02 1.048740e-01 -8.212260e-02 -2.154539e-01 1.337588e-01 2.665632e-01 < Total dipole moment: 3 -5.272480e-02 -6.055284e-02 2.536442e-02 8.420157e-02 -1.340131e-01 -1.539100e-01 6.446994e-02 2.140191e-01 < Total dipole moment: 4 9.403490e-02 4.027448e-02 -1.055338e-02 1.028395e-01 2.390129e-01 1.023675e-01 -2.682402e-02 2.613921e-01 < Total dipole moment: 5 -1.596950e-02 -2.851467e-02 -2.961833e-02 4.410620e-02 -4.059043e-02 -7.247708e-02 -7.528231e-02 1.121068e-01 < Total dipole moment: 6 6.063203e-02 -1.707782e-02 -5.043334e-04 6.299325e-02 1.541113e-01 -4.340749e-02 -1.281888e-03 1.601129e-01 < Total dipole moment: 7 -9.539586e-03 -3.140603e-02 -1.324356e-02 3.539399e-02 -2.424721e-02 -7.982618e-02 -3.366179e-02 8.996257e-02 < Total dipole moment: 8 -2.717875e-02 -4.351611e-02 1.019711e-02 5.230982e-02 -6.908151e-02 -1.106069e-01 2.591847e-02 1.329583e-01 < Total dipole moment: 9 -4.066755e-02 -6.912836e-02 3.146555e-02 8.615486e-02 -1.033666e-01 -1.757068e-01 7.997747e-02 2.189839e-01 < Total dipole moment: 10 8.059242e-03 5.571173e-03 -2.276678e-02 2.478539e-02 2.048455e-02 1.416051e-02 -5.786738e-02 6.299818e-02 < Total dipole moment: 11 -3.904680e-02 -5.424504e-02 -3.885999e-05 6.683695e-02 -9.924708e-02 -1.378772e-01 -9.877227e-05 1.698826e-01 < Total dipole moment: 12 1.425986e-03 -2.921219e-02 -2.598915e-02 3.912571e-02 3.624495e-03 -7.424999e-02 -6.605785e-02 9.944766e-02 < Total dipole moment: 13 -1.234717e-02 -3.424463e-02 -2.688735e-03 3.650173e-02 -3.138338e-02 -8.704118e-02 -6.834083e-03 9.277817e-02 < Total dipole moment: 14 7.457383e-02 4.367770e-02 -3.596472e-02 9.360800e-02 1.895478e-01 1.110177e-01 -9.141321e-02 2.379279e-01 < Total dipole moment: 15 9.145896e-03 -1.349435e-02 -1.420982e-02 2.162554e-02 2.324655e-02 -3.429923e-02 -3.611777e-02 5.496665e-02 < Total dipole moment: 16 -6.696138e-02 -5.951864e-02 -7.422947e-03 8.989658e-02 -1.701989e-01 -1.512813e-01 -1.886725e-02 2.284944e-01 < Total dipole moment: 17 -2.586399e-02 -5.427327e-02 -2.802841e-04 6.012165e-02 -6.573971e-02 -1.379489e-01 -7.124113e-04 1.528140e-01 < Total dipole moment: 18 -4.874928e-02 -8.038179e-02 -1.300472e-01 1.604681e-01 -1.239083e-01 -2.043102e-01 -3.305471e-01 4.078692e-01 < Total dipole moment: 19 7.471359e-02 5.463753e-02 3.075439e-03 9.261122e-02 1.899031e-01 1.388748e-01 7.816987e-03 2.353943e-01 < Total dipole moment: 20 -3.001657e-02 -6.506019e-02 2.991746e-02 7.764585e-02 -7.629453e-02 -1.653665e-01 7.604261e-02 1.973561e-01 < Total dipole moment: 21 9.286572e-03 1.769179e-02 -1.792478e-02 2.684283e-02 2.360412e-02 4.496805e-02 -4.556027e-02 6.822769e-02 < Total dipole moment: 22 -1.049305e-01 -9.055641e-02 3.453982e-02 1.428421e-01 -2.667068e-01 -2.301715e-01 8.779149e-02 3.630686e-01 < Total dipole moment: 23 -2.608786e-02 -5.155882e-02 1.993651e-02 6.112572e-02 -6.630874e-02 -1.310495e-01 5.067357e-02 1.553661e-01 < Total dipole moment: 24 -1.360930e-01 -6.911284e-02 -4.661143e-02 1.595948e-01 -3.459139e-01 -1.756673e-01 -1.184745e-01 4.056497e-01 < Total dipole moment: 25 -6.025616e-02 -4.672452e-02 -2.325498e-02 7.971687e-02 -1.531559e-01 -1.187619e-01 -5.910828e-02 2.026201e-01 < Total dipole moment: 26 -7.254649e-02 -4.181982e-02 -4.586236e-02 9.547380e-02 -1.843948e-01 -1.062954e-01 -1.165705e-01 2.426702e-01 < Total dipole moment: 27 -7.358568e-03 -2.606842e-02 -2.243879e-02 3.517400e-02 -1.870362e-02 -6.625932e-02 -5.703372e-02 8.940340e-02 < Total dipole moment: 28 -9.566639e-02 -8.271429e-02 -1.202525e-01 1.745118e-01 -2.431598e-01 -2.102388e-01 -3.056514e-01 4.435649e-01 < Total dipole moment: 29 9.213526e-03 1.151121e-02 -3.514663e-02 3.811408e-02 2.341845e-02 2.925857e-02 -8.933385e-02 9.687634e-02 < Total dipole moment: 30 -1.172146e-02 -2.365107e-02 -7.904437e-02 8.333534e-02 -2.979298e-02 -6.011504e-02 -2.009108e-01 2.118173e-01 < Total dipole moment: 31 -8.263842e-02 -7.620118e-02 5.079100e-02 1.233509e-01 -2.100459e-01 -1.936841e-01 1.290979e-01 3.135269e-01 < Total dipole moment: 32 4.768922e-02 3.810796e-02 -9.889179e-04 6.105290e-02 1.212139e-01 9.686079e-02 -2.513579e-03 1.551810e-01 < Total dipole moment: 33 -2.809112e-02 -3.851584e-02 2.913791e-02 5.587127e-02 -7.140051e-02 -9.789753e-02 7.406119e-02 1.420106e-01 < Total dipole moment: 34 -9.837494e-02 -3.811801e-02 -4.351777e-03 1.055914e-01 -2.500442e-01 -9.688634e-02 -1.106112e-02 2.683867e-01 < Total dipole moment: 35 -2.613113e-04 1.918379e-02 -1.335495e-02 2.337607e-02 -6.641873e-04 4.876034e-02 -3.394489e-02 5.941605e-02 < Total dipole moment: 36 -6.616698e-02 -5.900113e-02 -4.481879e-02 9.933744e-02 -1.681797e-01 -1.499660e-01 -1.139180e-01 2.524906e-01 < Total dipole moment: 37 7.243871e-03 -5.929377e-02 -1.894150e-02 6.266582e-02 1.841209e-02 -1.507098e-01 -4.814449e-02 1.592807e-01 < Total dipole moment: 38 5.865111e-03 -6.625269e-02 1.227837e-02 6.763562e-02 1.490763e-02 -1.683976e-01 3.120851e-02 1.719126e-01 < Total dipole moment: 39 -2.143849e-02 -8.443453e-02 -1.430071e-01 1.674510e-01 -5.449123e-02 -2.146112e-01 -3.634879e-01 4.256181e-01 < Total dipole moment: 40 4.480437e-02 -1.305746e-02 3.764926e-02 5.996162e-02 1.138814e-01 -3.318875e-02 9.569490e-02 1.524073e-01 < Total dipole moment: 41 3.494621e-02 -3.021743e-02 4.312537e-02 6.319912e-02 8.882443e-02 -7.680506e-02 1.096138e-01 1.606362e-01 < Total dipole moment: 42 1.942160e-02 3.156645e-03 -1.527601e-02 2.491023e-02 4.936479e-02 8.023393e-03 -3.882775e-02 6.331549e-02 < Total dipole moment: 43 -6.191674e-02 -9.196467e-02 1.398462e-02 1.117441e-01 -1.573767e-01 -2.337509e-01 3.554537e-02 2.840253e-01 < Total dipole moment: 44 -1.236976e-01 -7.722344e-02 -5.359361e-02 1.553603e-01 -3.144080e-01 -1.962824e-01 -1.362214e-01 3.948867e-01 < Total dipole moment: 45 -4.760447e-02 -7.619067e-02 -2.889063e-02 9.437093e-02 -1.209985e-01 -1.936574e-01 -7.343267e-02 2.398670e-01 < Total dipole moment: 46 -8.040411e-02 -1.051293e-01 -1.515025e-01 2.011715e-01 -2.043669e-01 -2.672120e-01 -3.850810e-01 5.113271e-01 < Total dipole moment: 47 6.070895e-02 3.755279e-02 2.483776e-03 7.142799e-02 1.543068e-01 9.544969e-02 6.313131e-03 1.815519e-01 < Total dipole moment: 48 -7.242923e-02 -9.931447e-02 4.661237e-02 1.314613e-01 -1.840968e-01 -2.524323e-01 1.184768e-01 3.341413e-01 < Total dipole moment: 49 -4.993527e-02 -2.355552e-02 -2.310872e-02 5.985321e-02 -1.269228e-01 -5.987218e-02 -5.873653e-02 1.521317e-01 < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic dipole moment: 0 7.951735e-03 -2.185401e-02 5.638061e-04 2.326254e-02 2.021130e-02 -5.554736e-02 1.433053e-03 5.912749e-02 < Electronic dipole moment: 1 9.923500e-03 -2.223145e-02 -7.814467e-03 2.556910e-02 2.522303e-02 -5.650672e-02 -1.986240e-02 6.499019e-02 < Electronic dipole moment: 2 -4.625823e-03 -7.343679e-02 6.676845e-02 9.935988e-02 -1.175767e-02 -1.866577e-01 1.697085e-01 2.525477e-01 < Electronic dipole moment: 3 -2.504112e-02 -4.922356e-02 3.950810e-02 6.790366e-02 -6.364818e-02 -1.251138e-01 1.004196e-01 1.725939e-01 < Electronic dipole moment: 4 1.217186e-01 5.160376e-02 3.590301e-03 1.322545e-01 3.093779e-01 1.311637e-01 9.125637e-03 3.361575e-01 < Electronic dipole moment: 5 1.171418e-02 -1.718540e-02 -1.547465e-02 2.592344e-02 2.977449e-02 -4.368094e-02 -3.933265e-02 6.589084e-02 < Electronic dipole moment: 6 8.831571e-02 -5.748542e-03 1.363935e-02 8.954743e-02 2.244762e-01 -1.461134e-02 3.466776e-02 2.276069e-01 < Electronic dipole moment: 7 1.814410e-02 -2.007676e-02 9.001141e-04 2.707572e-02 4.611771e-02 -5.103004e-02 2.287862e-03 6.881964e-02 < Electronic dipole moment: 8 5.049330e-04 -3.218684e-02 2.434079e-02 4.035742e-02 1.283412e-03 -8.181080e-02 6.186812e-02 1.025784e-01 < Electronic dipole moment: 9 -1.298386e-02 -5.779908e-02 4.560923e-02 7.476307e-02 -3.300169e-02 -1.469106e-01 1.159271e-01 1.900288e-01 < Electronic dipole moment: 10 3.574293e-02 1.690045e-02 -8.623097e-03 4.046653e-02 9.084948e-02 4.295666e-02 -2.191773e-02 1.028557e-01 < Electronic dipole moment: 11 -1.136311e-02 -4.291576e-02 1.410482e-02 4.658142e-02 -2.888215e-02 -1.090810e-01 3.585088e-02 1.183982e-01 < Electronic dipole moment: 12 2.910967e-02 -1.788291e-02 -1.184547e-02 3.615919e-02 7.398942e-02 -4.545384e-02 -3.010820e-02 9.190751e-02 < Electronic dipole moment: 13 1.533652e-02 -2.291535e-02 1.145494e-02 2.985863e-02 3.898154e-02 -5.824503e-02 2.911557e-02 7.589309e-02 < Electronic dipole moment: 14 1.022575e-01 5.500698e-02 -2.182104e-02 1.181462e-01 2.599127e-01 1.398138e-01 -5.546356e-02 3.002977e-01 < Electronic dipole moment: 15 3.682958e-02 -2.165080e-03 -6.614195e-05 3.689322e-02 9.361148e-02 -5.503085e-03 -1.681161e-04 9.377324e-02 < Electronic dipole moment: 16 -3.927770e-02 -4.818937e-02 6.720732e-03 6.253096e-02 -9.983397e-02 -1.224852e-01 1.708240e-02 1.589379e-01 < Electronic dipole moment: 17 1.819698e-03 -4.294400e-02 1.386339e-02 4.516295e-02 4.625212e-03 -1.091528e-01 3.523724e-02 1.147928e-01 < Electronic dipole moment: 18 -2.106559e-02 -6.905252e-02 -1.159035e-01 1.365490e-01 -5.354340e-02 -1.755140e-01 -2.945974e-01 3.470731e-01 < Electronic dipole moment: 19 1.023973e-01 6.596680e-02 1.721912e-02 1.230176e-01 2.602680e-01 1.676709e-01 4.376664e-02 3.126795e-01 < Electronic dipole moment: 20 -2.332884e-03 -5.373092e-02 4.406114e-02 6.952581e-02 -5.929602e-03 -1.365704e-01 1.119923e-01 1.767170e-01 < Electronic dipole moment: 21 3.697026e-02 2.902106e-02 -3.781106e-03 4.715208e-02 9.396904e-02 7.376420e-02 -9.610615e-03 1.198487e-01 < Electronic dipole moment: 22 -7.724684e-02 -7.922714e-02 4.868350e-02 1.208888e-01 -1.963419e-01 -2.013753e-01 1.237411e-01 3.072687e-01 < Electronic dipole moment: 23 1.595825e-03 -4.022955e-02 3.408019e-02 5.274867e-02 4.056183e-03 -1.022533e-01 8.662322e-02 1.340738e-01 < Electronic dipole moment: 24 -1.084093e-01 -5.778356e-02 -3.246775e-02 1.270656e-01 -2.755490e-01 -1.468712e-01 -8.252480e-02 3.229686e-01 < Electronic dipole moment: 25 -3.257248e-02 -3.539525e-02 -9.111305e-03 4.895718e-02 -8.279099e-02 -8.996576e-02 -2.315863e-02 1.244368e-01 < Electronic dipole moment: 26 -4.486280e-02 -3.049054e-02 -3.171868e-02 6.283645e-02 -1.140299e-01 -7.749924e-02 -8.062087e-02 1.597143e-01 < Electronic dipole moment: 27 2.032512e-02 -1.473914e-02 -8.295110e-03 2.644167e-02 5.166131e-02 -3.746318e-02 -2.108407e-02 6.720802e-02 < Electronic dipole moment: 28 -6.798270e-02 -7.138501e-02 -1.061088e-01 1.448328e-01 -1.727948e-01 -1.814426e-01 -2.697018e-01 3.681284e-01 < Electronic dipole moment: 29 3.689721e-02 2.284048e-02 -2.100295e-02 4.821012e-02 9.378338e-02 5.805472e-02 -5.338420e-02 1.225379e-01 < Electronic dipole moment: 30 1.596223e-02 -1.232180e-02 -6.490069e-02 6.796116e-02 4.057195e-02 -3.131890e-02 -1.649611e-01 1.727401e-01 < Electronic dipole moment: 31 -5.495473e-02 -6.487190e-02 6.493468e-02 1.069808e-01 -1.396810e-01 -1.648880e-01 1.650475e-01 2.719182e-01 < Electronic dipole moment: 32 7.537291e-02 4.943723e-02 1.315476e-02 9.109425e-02 1.915789e-01 1.256569e-01 3.343607e-02 2.315385e-01 < Electronic dipole moment: 33 -4.074304e-04 -2.718657e-02 4.328159e-02 5.111332e-02 -1.035585e-03 -6.910139e-02 1.100108e-01 1.299171e-01 < Electronic dipole moment: 34 -7.069125e-02 -2.678874e-02 9.791901e-03 7.622841e-02 -1.796793e-01 -6.809020e-02 2.488854e-02 1.937533e-01 < Electronic dipole moment: 35 2.742237e-02 3.051306e-02 7.887329e-04 4.103237e-02 6.970074e-02 7.755648e-02 2.004760e-03 1.042939e-01 < Electronic dipole moment: 36 -3.848329e-02 -4.767186e-02 -3.067511e-02 6.851666e-02 -9.781479e-02 -1.211698e-01 -7.796836e-02 1.741520e-01 < Electronic dipole moment: 37 3.492756e-02 -4.796449e-02 -4.797816e-03 5.952769e-02 8.877701e-02 -1.219136e-01 -1.219484e-02 1.513043e-01 < Electronic dipole moment: 38 3.354880e-02 -5.492342e-02 2.642205e-02 6.957175e-02 8.527255e-02 -1.396014e-01 6.715816e-02 1.768338e-01 < Electronic dipole moment: 39 6.245191e-03 -7.310526e-02 -1.288635e-01 1.482875e-01 1.587370e-02 -1.858151e-01 -3.275383e-01 3.769092e-01 < Electronic dipole moment: 40 7.248806e-02 -1.728182e-03 5.179294e-02 8.910675e-02 1.842463e-01 -4.392601e-03 1.316446e-01 2.264868e-01 < Electronic dipole moment: 41 6.262990e-02 -1.888816e-02 5.726905e-02 8.694257e-02 1.591894e-01 -4.800891e-02 1.455634e-01 2.209860e-01 < Electronic dipole moment: 42 4.710529e-02 1.448592e-02 -1.132332e-03 4.929535e-02 1.197297e-01 3.681954e-02 -2.878102e-03 1.252963e-01 < Electronic dipole moment: 43 -3.423305e-02 -8.063539e-02 2.812830e-02 9.200636e-02 -8.701176e-02 -2.049548e-01 7.149503e-02 2.338569e-01 < Electronic dipole moment: 44 -9.601393e-02 -6.589417e-02 -3.944993e-02 1.229513e-01 -2.440431e-01 -1.674863e-01 -1.002717e-01 3.125110e-01 < Electronic dipole moment: 45 -1.992079e-02 -6.486139e-02 -1.474695e-02 6.943566e-02 -5.063360e-02 -1.648613e-01 -3.748302e-02 1.764879e-01 < Electronic dipole moment: 46 -5.272042e-02 -9.379998e-02 -1.373588e-01 1.744859e-01 -1.340020e-01 -2.384158e-01 -3.491314e-01 4.434990e-01 < Electronic dipole moment: 47 8.839264e-02 4.888206e-02 1.662745e-02 1.023679e-01 2.246717e-01 1.242458e-01 4.226278e-02 2.601933e-01 < Electronic dipole moment: 48 -4.474554e-02 -8.798520e-02 6.075604e-02 1.159088e-01 -1.137318e-01 -2.236361e-01 1.544265e-01 2.946109e-01 < Electronic dipole moment: 49 -2.225159e-02 -1.222625e-02 -8.965045e-03 2.692557e-02 -5.655790e-02 -3.107603e-02 -2.278688e-02 6.843798e-02 < < | from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Transition dipole moment: 0 -> 1 -6.401299e-01 -2.929499e-01 -6.175113e-02 7.066818e-01 -1.627048e+00 -7.446045e-01 -1.569558e-01 1.796206e+00 < Transition dipole moment: 0 -> 2 7.716439e-02 1.176130e-01 1.419108e+00 1.426063e+00 1.961323e-01 2.989424e-01 3.607013e+00 3.624690e+00 < Transition dipole moment: 0 -> 3 3.112063e-01 1.276511e+00 -1.735378e-01 1.325310e+00 7.910077e-01 3.244568e+00 -4.410891e-01 3.368602e+00 < Transition dipole moment: 0 -> 4 9.495388e-02 2.200107e-01 1.480542e-01 2.816753e-01 2.413487e-01 5.592115e-01 3.763163e-01 7.159474e-01 < Transition dipole moment: 0 -> 5 1.034968e-03 6.575988e-02 -9.075252e-02 1.120779e-01 2.630628e-03 1.671450e-01 -2.306699e-01 2.848736e-01 < Transition dipole moment: 0 -> 6 4.898917e-02 1.435253e-02 -9.646272e-01 9.659770e-01 1.245181e-01 3.648050e-02 -2.451838e+00 2.455269e+00 < Transition dipole moment: 0 -> 7 2.436936e-01 -3.809627e-01 -6.115430e-01 7.605945e-01 6.194074e-01 -9.683107e-01 -1.554388e+00 1.933239e+00 < Transition dipole moment: 0 -> 8 9.521720e-01 -1.047705e+00 1.504152e-01 1.423707e+00 2.420180e+00 -2.663001e+00 3.823174e-01 3.618703e+00 < Transition dipole moment: 0 -> 9 1.427014e+00 3.302498e-01 -4.739407e-02 1.465497e+00 3.627109e+00 8.394114e-01 -1.204637e-01 3.724922e+00 < Transition dipole moment: 0 -> 10 1.792338e-04 -6.882499e-02 3.475501e-03 6.891292e-02 4.555670e-04 -1.749357e-01 8.833845e-03 1.751592e-01 < Transition dipole moment: 0 -> 11 -5.417606e-02 4.936267e-01 -4.934748e-02 4.990366e-01 -1.377018e-01 1.254674e+00 -1.254288e-01 1.268425e+00 < Transition dipole moment: 0 -> 12 1.535774e-02 -1.256363e-01 -1.739739e-02 1.277615e-01 3.903548e-02 -3.193357e-01 -4.421978e-02 3.247375e-01 < Transition dipole moment: 0 -> 13 -2.092582e-02 4.809696e-02 2.433399e-01 2.489288e-01 -5.318815e-02 1.222503e-01 6.185085e-01 6.327139e-01 < Transition dipole moment: 0 -> 14 4.077222e-03 3.048227e-02 -9.843869e-03 3.229078e-02 1.036327e-02 7.747823e-02 -2.502063e-02 8.207499e-02 < Transition dipole moment: 0 -> 15 -3.342615e-03 9.165994e-03 1.720088e-02 1.977520e-02 -8.496082e-03 2.329764e-02 4.372028e-02 5.026357e-02 < Transition dipole moment: 0 -> 16 -2.231789e-02 -1.476656e-02 -3.088020e-01 3.099594e-01 -5.672644e-02 -3.753286e-02 -7.848966e-01 7.878384e-01 < Transition dipole moment: 0 -> 17 -6.797693e-02 -3.471580e-01 3.087155e-02 3.550952e-01 -1.727802e-01 -8.823877e-01 7.846766e-02 9.025620e-01 < Transition dipole moment: 0 -> 18 -9.521141e-03 -5.007546e-02 -1.463069e-02 5.303076e-02 -2.420033e-02 -1.272792e-01 -3.718752e-02 1.347908e-01 < Transition dipole moment: 0 -> 19 2.317688e-03 5.690626e-03 -7.753014e-03 9.892630e-03 5.890978e-03 1.446413e-02 -1.970620e-02 2.514456e-02 < Transition dipole moment: 0 -> 20 1.050038e-01 -8.636483e-02 -2.220228e-02 1.377593e-01 2.668931e-01 -2.195175e-01 -5.643258e-02 3.501493e-01 < Transition dipole moment: 0 -> 21 4.086002e-03 4.600984e-03 3.227755e-04 6.161871e-03 1.038558e-02 1.169454e-02 8.204137e-04 1.566192e-02 < Transition dipole moment: 0 -> 22 -6.759342e-03 -1.087278e-03 -5.920763e-03 9.051315e-03 -1.718054e-02 -2.763585e-03 -1.504908e-02 2.300615e-02 < Transition dipole moment: 0 -> 23 -1.144509e-02 8.449389e-04 -1.294735e-03 1.154904e-02 -2.909053e-02 2.147621e-03 -3.290889e-03 2.935475e-02 < Transition dipole moment: 0 -> 24 -2.576324e-03 -3.273641e-04 1.185188e-02 1.213308e-02 -6.548364e-03 -8.320766e-04 3.012448e-02 3.083922e-02 < Transition dipole moment: 0 -> 25 -1.906581e-03 1.860537e-02 -2.413211e-02 3.053119e-02 -4.846046e-03 4.729015e-02 -6.133771e-02 7.760256e-02 < Transition dipole moment: 0 -> 26 -2.008159e-03 -3.554138e-04 1.223550e-02 1.240429e-02 -5.104232e-03 -9.033718e-04 3.109954e-02 3.152857e-02 < Transition dipole moment: 0 -> 27 2.833698e-03 1.887461e-02 -6.952116e-03 2.031287e-02 7.202544e-03 4.797450e-02 -1.767052e-02 5.163019e-02 < Transition dipole moment: 0 -> 28 2.006177e-01 -3.607689e-01 -9.243246e-02 4.230194e-01 5.099195e-01 -9.169833e-01 -2.349399e-01 1.075208e+00 < Transition dipole moment: 0 -> 29 2.019499e-02 -3.102040e-02 2.147516e-01 2.179182e-01 5.133055e-02 -7.884600e-02 5.458443e-01 5.538930e-01 < Transition dipole moment: 0 -> 30 -1.127425e-02 8.525602e-03 -7.079134e-01 7.080545e-01 -2.865629e-02 2.166992e-02 -1.799337e+00 1.799695e+00 < Transition dipole moment: 0 -> 31 -1.619499e-02 3.741341e-03 4.742076e-02 5.024942e-02 -4.116357e-02 9.509541e-03 1.205316e-01 1.277213e-01 < Transition dipole moment: 0 -> 32 -1.149271e-01 -3.516465e-01 -2.388814e-02 3.707212e-01 -2.921157e-01 -8.937965e-01 -6.071761e-02 9.422794e-01 < Transition dipole moment: 0 -> 33 -2.618360e-02 -6.941617e-02 4.300672e-02 8.575408e-02 -6.655209e-02 -1.764383e-01 1.093122e-01 2.179652e-01 < Transition dipole moment: 0 -> 34 7.654032e-04 -5.908720e-02 5.238075e-01 5.271302e-01 1.945461e-03 -1.501847e-01 1.331386e+00 1.339831e+00 < Transition dipole moment: 0 -> 35 3.886278e-02 7.294279e-01 2.199567e-02 7.307935e-01 9.877936e-02 1.854021e+00 5.590743e-02 1.857492e+00 < Transition dipole moment: 0 -> 36 6.171045e-03 -9.241702e-04 -1.953657e-03 6.538552e-03 1.568523e-02 -2.349007e-03 -4.965701e-03 1.661934e-02 < Transition dipole moment: 0 -> 37 8.289905e-03 1.558121e-03 -5.811597e-04 8.455058e-03 2.107084e-02 3.960349e-03 -1.477161e-03 2.149062e-02 < Transition dipole moment: 0 -> 38 -1.195490e-02 6.250971e-03 3.444672e-03 1.392336e-02 -3.038634e-02 1.588839e-02 8.755485e-03 3.538967e-02 < Transition dipole moment: 0 -> 39 -2.027025e-02 5.545523e-03 9.946594e-02 1.016617e-01 -5.152186e-02 1.409532e-02 2.528173e-01 2.583984e-01 < Transition dipole moment: 0 -> 40 -8.148966e-02 8.242127e-02 -5.051776e-03 1.160144e-01 -2.071261e-01 2.094940e-01 -1.284034e-02 2.948794e-01 < Transition dipole moment: 0 -> 41 -1.723190e-02 -2.688134e-02 -4.775232e-03 3.228541e-02 -4.379913e-02 -6.832555e-02 -1.213743e-02 8.206134e-02 < Transition dipole moment: 0 -> 42 8.340481e-01 -1.082416e-02 -7.351976e-04 8.341187e-01 2.119939e+00 -2.751228e-02 -1.868686e-03 2.120119e+00 < Transition dipole moment: 0 -> 43 7.419896e-01 -4.785395e-03 2.920768e-03 7.420107e-01 1.885950e+00 -1.216326e-02 7.423854e-03 1.886004e+00 < Transition dipole moment: 0 -> 44 -2.536515e-02 1.092614e-03 4.688362e-02 5.331659e-02 -6.447180e-02 2.777149e-03 1.191663e-01 1.355173e-01 < Transition dipole moment: 0 -> 45 -9.279216e-02 5.450295e-02 -4.157132e-03 1.076951e-01 -2.358542e-01 1.385327e-01 -1.056638e-02 2.737337e-01 < Transition dipole moment: 0 -> 46 9.919452e-03 -8.278031e-04 -2.567960e-03 1.027984e-02 2.521274e-02 -2.104066e-03 -6.527105e-03 2.612876e-02 < Transition dipole moment: 0 -> 47 4.892161e-02 5.852725e-04 -9.462084e-04 4.893426e-02 1.243464e-01 1.487615e-03 -2.405022e-03 1.243785e-01 < Transition dipole moment: 0 -> 48 7.957965e-01 -1.826851e-03 2.798816e-03 7.958035e-01 2.022713e+00 -4.643392e-03 7.113881e-03 2.022731e+00 < Transition dipole moment: 0 -> 49 -5.630832e-03 6.751657e-03 2.284936e-03 9.083616e-03 -1.431215e-02 1.716100e-02 5.807728e-03 2.308825e-02 < < < ********** DONE: AM1-CIS ********** < < < Energies: < | kind | [a.u.] | [eV] | < Core kinetic: 5.923432e-06 1.611861e-04 < Core repulsion: 2.193269e+01 5.968237e+02 < Electronic < (inc. core rep.): -1.216943e+01 -3.311496e+02 < Total: -1.216942e+01 -3.311495e+02 < Error: 2.983714e-07 8.119164e-06 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 7.725357e-06 3.779300e-02 -7.257540e-08 4.088083e-06 1.999920e-02 -3.840525e-08 < Atom coordinates: 1 C 2.822865e+00 -2.834517e-02 3.779434e-03 1.493796e+00 -1.499962e-02 1.999990e-03 < Atom coordinates: 2 H -6.614244e-01 1.967427e+00 1.888757e-03 -3.500107e-01 1.041118e+00 9.994873e-04 < Atom coordinates: 3 H -6.956223e-01 -9.836108e-01 -1.738560e+00 -3.681075e-01 -5.205044e-01 -9.200061e-01 < Atom coordinates: 4 H -6.992152e-01 -9.841804e-01 1.703791e+00 -3.700087e-01 -5.208058e-01 9.016072e-01 < Atom coordinates: 5 H 3.499603e+00 9.826693e-01 -1.702096e+00 1.851910e+00 5.200062e-01 -9.007102e-01 < Atom coordinates: 6 H 3.458218e+00 9.902287e-01 1.719670e+00 1.830010e+00 5.240064e-01 9.100103e-01 < Atom coordinates: 7 H 3.514908e+00 -1.965532e+00 -2.329009e-07 1.860009e+00 -1.040115e+00 -1.232459e-07 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.409688e+00 4.008514e-03 9.965583e-04 7.459748e-01 2.121214e-03 5.273559e-04 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04 < < | i-th | atom type | px[a.u.] | py[a.u.] | pz[a.u.] | | px[u] | py[u] | pz[u] | [u] = [(g/Mol)*(angst/fs)] < Atom momenta: 0 C 1.963514e-03 -3.858890e-04 -1.844700e-05 1.636072e-01 -3.215370e-02 -1.537072e-03 < Atom momenta: 1 C -2.067057e-03 1.834118e-04 -4.736438e-06 -1.722348e-01 1.528255e-02 -3.946575e-04 < Atom momenta: 2 H -4.307957e-04 7.074282e-04 -2.065751e-05 -3.589549e-02 5.894552e-02 -1.721260e-03 < Atom momenta: 3 H -3.014204e-04 -1.770052e-04 -2.454377e-04 -2.511546e-02 -1.474873e-02 -2.045077e-02 < Atom momenta: 4 H -3.518741e-04 -2.346295e-04 2.905647e-04 -2.931945e-02 -1.955020e-02 2.421092e-02 < Atom momenta: 5 H 3.992191e-04 2.494104e-04 -4.116200e-04 3.326441e-02 2.078179e-02 -3.429769e-02 < Atom momenta: 6 H 4.127022e-04 2.589296e-04 4.152996e-04 3.438787e-02 2.157497e-02 3.460429e-02 < Atom momenta: 7 H 3.757121e-04 -6.016562e-04 -4.965671e-06 3.130572e-02 -5.013221e-02 -4.137580e-04 < < Time in [fs]: 0.050000 < ========== DONE: MD step 1 < < ========== START: MD step 2 < ********** START: AM1-SCF ********** < | RMS density | DIIS error | DIIS on/off | damping on/off | < < < < AM1-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.235244e+00 -3.361297e+01 < Energy of MO: 1 occ -8.656208e-01 -2.355493e+01 < Energy of MO: 2 occ -5.570942e-01 -1.515943e+01 < Energy of MO: 3 occ -5.516830e-01 -1.501218e+01 < Energy of MO: 4 occ -4.786144e-01 -1.302387e+01 < Energy of MO: 5 occ -4.379825e-01 -1.191820e+01 < Energy of MO: 6 occ -4.317622e-01 -1.174894e+01 < Energy of MO: 7 unocc 1.524563e-01 4.148580e+00 < Energy of MO: 8 unocc 1.566387e-01 4.262391e+00 < Energy of MO: 9 unocc 1.686472e-01 4.589160e+00 < Energy of MO: 10 unocc 1.840847e-01 5.009240e+00 < Energy of MO: 11 unocc 1.861041e-01 5.064191e+00 < Energy of MO: 12 unocc 1.890060e-01 5.143155e+00 < Energy of MO: 13 unocc 1.950601e-01 5.307897e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.246036e+01 -3.390664e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.193232e+01 5.968136e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -1.970305e-02 -3.315693e-02 -1.357095e-02 4.088720e-02 -5.008018e-02 -8.427653e-02 -3.449391e-02 1.039249e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 7.970953e-03 -2.184658e-02 5.705647e-04 2.326230e-02 2.026014e-02 -5.552849e-02 1.450231e-03 5.912689e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -2.767401e-02 -1.131035e-02 -1.414151e-02 3.307200e-02 -7.034032e-02 -2.874804e-02 -3.594414e-02 8.406065e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.164430e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.148236e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 7.498104e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 6.945031e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 7.030729e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 7.042921e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 7.029908e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 7.579965e-02 < < ********** DONE: AM1-SCF ********** < < < ********** START: AM1-CIS ********** < ----------- START: Calculation of the CIS matrix ----------- < ----------- DONE: Calculation of the CIS matrix ----------- < < ====== START: Direct-CIS ===== < < ====== DONE: Direct-CIS ===== < < < | i-th | e[a.u.] | e[eV] | dominant eigenvector coefficients (occ. -> vir.) | < Excitation energies: 1 2.909139e-01 7.916233e+00 7.073926e-01 (6 -> 7) < Excitation energies: 2 3.076012e-01 8.370323e+00 6.075900e-01 (6 -> 11) < Excitation energies: 3 3.114583e-01 8.475279e+00 5.189233e-01 (5 -> 11) < Excitation energies: 4 3.126429e-01 8.507514e+00 6.433303e-01 (6 -> 12) < Excitation energies: 5 3.178889e-01 8.650267e+00 5.944343e-01 (5 -> 13) < Excitation energies: 6 3.183233e-01 8.662088e+00 7.450706e-01 (6 -> 8) < Excitation energies: 7 3.240241e-01 8.817215e+00 6.166590e-01 (6 -> 9) < Excitation energies: 8 3.258179e-01 8.866027e+00 7.447055e-01 (5 -> 9) < Excitation energies: 9 3.279815e-01 8.924901e+00 5.169671e-01 (4 -> 11) < Excitation energies: 10 3.316346e-01 9.024308e+00 5.459273e-01 (5 -> 13) < Excitation energies: 11 3.426727e-01 9.324672e+00 -4.964447e-01 (5 -> 8) < Excitation energies: 12 3.447128e-01 9.380187e+00 5.708286e-01 (5 -> 10) < Excitation energies: 13 3.471992e-01 9.447847e+00 -4.824037e-01 (4 -> 7) < Excitation energies: 14 3.617709e-01 9.844365e+00 6.477578e-01 (5 -> 12) < Excitation energies: 15 3.643072e-01 9.913383e+00 8.032561e-01 (6 -> 13) < Excitation energies: 16 3.679770e-01 1.001324e+01 8.142453e-01 (4 -> 7) < Excitation energies: 17 3.757796e-01 1.022557e+01 7.786647e-01 (4 -> 8) < Excitation energies: 18 3.784483e-01 1.029818e+01 8.944731e-01 (4 -> 10) < Excitation energies: 19 3.823093e-01 1.040325e+01 -7.316932e-01 (4 -> 12) < Excitation energies: 20 3.928183e-01 1.068922e+01 -7.017550e-01 (4 -> 9) < Excitation energies: 21 4.089533e-01 1.112827e+01 8.026841e-01 (4 -> 13) < Excitation energies: 22 4.275086e-01 1.163319e+01 7.180880e-01 (3 -> 9) < Excitation energies: 23 4.326297e-01 1.177255e+01 7.216475e-01 (2 -> 9) < Excitation energies: 24 4.607491e-01 1.253772e+01 9.191178e-01 (3 -> 7) < Excitation energies: 25 4.644756e-01 1.263913e+01 7.506641e-01 (3 -> 8) < Excitation energies: 26 4.662804e-01 1.268824e+01 7.811443e-01 (2 -> 7) < Excitation energies: 27 4.714874e-01 1.282993e+01 8.795429e-01 (2 -> 8) < Excitation energies: 28 4.831632e-01 1.314765e+01 8.567925e-01 (3 -> 10) < Excitation energies: 29 4.870405e-01 1.325315e+01 6.563575e-01 (3 -> 12) < Excitation energies: 30 4.898048e-01 1.332837e+01 7.118572e-01 (2 -> 10) < Excitation energies: 31 4.946482e-01 1.346017e+01 5.872656e-01 (3 -> 11) < Excitation energies: 32 4.949104e-01 1.346731e+01 6.738796e-01 (2 -> 12) < Excitation energies: 33 5.002712e-01 1.361318e+01 5.510485e-01 (2 -> 11) < Excitation energies: 34 5.061973e-01 1.377444e+01 9.110673e-01 (3 -> 13) < Excitation energies: 35 5.093968e-01 1.386150e+01 7.970821e-01 (2 -> 13) < Excitation energies: 36 7.535353e-01 2.050490e+01 9.839468e-01 (1 -> 7) < Excitation energies: 37 7.562870e-01 2.057978e+01 9.756861e-01 (1 -> 8) < Excitation energies: 38 7.648807e-01 2.081363e+01 8.705312e-01 (1 -> 9) < Excitation energies: 39 7.832738e-01 2.131414e+01 9.179494e-01 (1 -> 10) < Excitation energies: 40 7.868189e-01 2.141060e+01 -6.448150e-01 (1 -> 12) < Excitation energies: 41 7.887483e-01 2.146311e+01 5.921635e-01 (1 -> 12) < Excitation energies: 42 8.042010e-01 2.188360e+01 8.842294e-01 (1 -> 13) < Excitation energies: 43 1.073230e+00 2.920430e+01 7.702083e-01 (0 -> 9) < Excitation energies: 44 1.118257e+00 3.042956e+01 9.864592e-01 (0 -> 7) < Excitation energies: 45 1.122680e+00 3.054991e+01 9.484663e-01 (0 -> 8) < Excitation energies: 46 1.142665e+00 3.109375e+01 9.229475e-01 (0 -> 10) < Excitation energies: 47 1.147452e+00 3.122401e+01 -7.915913e-01 (0 -> 12) < Excitation energies: 48 1.151875e+00 3.134436e+01 6.448906e-01 (0 -> 11) < Excitation energies: 49 1.165961e+00 3.172767e+01 9.139642e-01 (0 -> 13) < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total dipole moment: 0 -1.970305e-02 -3.315693e-02 -1.357095e-02 4.088720e-02 -5.008018e-02 -8.427653e-02 -3.449391e-02 1.039249e-01 < Total dipole moment: 1 -1.772051e-02 -3.353267e-02 -2.195102e-02 4.382127e-02 -4.504105e-02 -8.523155e-02 -5.579393e-02 1.113826e-01 < Total dipole moment: 2 -3.229944e-02 -8.473434e-02 5.267536e-02 1.048707e-01 -8.209701e-02 -2.153732e-01 1.338874e-01 2.665547e-01 < Total dipole moment: 3 -5.269308e-02 -6.053312e-02 2.538421e-02 8.417349e-02 -1.339325e-01 -1.538599e-01 6.452023e-02 2.139477e-01 < Total dipole moment: 4 9.399910e-02 4.027709e-02 -1.052234e-02 1.028046e-01 2.389219e-01 1.023742e-01 -2.674512e-02 2.613034e-01 < Total dipole moment: 5 -1.601586e-02 -2.852033e-02 -2.960059e-02 4.411476e-02 -4.070826e-02 -7.249147e-02 -7.523721e-02 1.121286e-01 < Total dipole moment: 6 6.059731e-02 -1.706635e-02 -5.271343e-04 6.295691e-02 1.540230e-01 -4.337834e-02 -1.339842e-03 1.600205e-01 < Total dipole moment: 7 -9.441871e-03 -3.136256e-02 -1.323711e-02 3.532676e-02 -2.399885e-02 -7.971569e-02 -3.364539e-02 8.979170e-02 < Total dipole moment: 8 -2.707812e-02 -4.337193e-02 1.010790e-02 5.212023e-02 -6.882573e-02 -1.102405e-01 2.569173e-02 1.324764e-01 < Total dipole moment: 9 -4.076274e-02 -6.926920e-02 3.168697e-02 8.639379e-02 -1.036086e-01 -1.760648e-01 8.054027e-02 2.195912e-01 < Total dipole moment: 10 8.092630e-03 5.578868e-03 -2.279549e-02 2.482436e-02 2.056942e-02 1.418007e-02 -5.794036e-02 6.309723e-02 < Total dipole moment: 11 -3.900869e-02 -5.422243e-02 -2.541452e-05 6.679634e-02 -9.915021e-02 -1.378197e-01 -6.459729e-05 1.697794e-01 < Total dipole moment: 12 1.455520e-03 -2.916702e-02 -2.598370e-02 3.908947e-02 3.699563e-03 -7.413519e-02 -6.604400e-02 9.935554e-02 < Total dipole moment: 13 -1.231819e-02 -3.423802e-02 -2.658861e-03 3.648355e-02 -3.130973e-02 -8.702439e-02 -6.758152e-03 9.273196e-02 < Total dipole moment: 14 7.458388e-02 4.371318e-02 -3.601197e-02 9.365073e-02 1.895734e-01 1.111078e-01 -9.153332e-02 2.380365e-01 < Total dipole moment: 15 9.148815e-03 -1.348210e-02 -1.421547e-02 2.162285e-02 2.325397e-02 -3.426809e-02 -3.613214e-02 5.495981e-02 < Total dipole moment: 16 -6.692054e-02 -5.949116e-02 -7.406434e-03 8.984661e-02 -1.700951e-01 -1.512115e-01 -1.882528e-02 2.283673e-01 < Total dipole moment: 17 -2.585351e-02 -5.427716e-02 -2.356837e-04 6.012046e-02 -6.571308e-02 -1.379588e-01 -5.990482e-04 1.528110e-01 < Total dipole moment: 18 -4.877663e-02 -8.038529e-02 -1.300761e-01 1.605015e-01 -1.239779e-01 -2.043191e-01 -3.306204e-01 4.079542e-01 < Total dipole moment: 19 7.479949e-02 5.472330e-02 3.018764e-03 9.272926e-02 1.901214e-01 1.390928e-01 7.672933e-03 2.356943e-01 < Total dipole moment: 20 -2.998199e-02 -6.503206e-02 2.991829e-02 7.760923e-02 -7.620663e-02 -1.652951e-01 7.604472e-02 1.972630e-01 < Total dipole moment: 21 9.329262e-03 1.771126e-02 -1.793734e-02 2.687884e-02 2.371262e-02 4.501754e-02 -4.559217e-02 6.831920e-02 < Total dipole moment: 22 -1.049161e-01 -9.056123e-02 3.463752e-02 1.428583e-01 -2.666702e-01 -2.301837e-01 8.803981e-02 3.631096e-01 < Total dipole moment: 23 -2.611435e-02 -5.157884e-02 2.003253e-02 6.118528e-02 -6.637607e-02 -1.311004e-01 5.091762e-02 1.555175e-01 < Total dipole moment: 24 -1.359946e-01 -6.907223e-02 -4.659095e-02 1.594874e-01 -3.456639e-01 -1.755641e-01 -1.184224e-01 4.053765e-01 < Total dipole moment: 25 -6.017926e-02 -4.668610e-02 -2.324946e-02 7.963462e-02 -1.529604e-01 -1.186643e-01 -5.909424e-02 2.024110e-01 < Total dipole moment: 26 -7.247545e-02 -4.178586e-02 -4.585221e-02 9.540007e-02 -1.842142e-01 -1.062091e-01 -1.165447e-01 2.424828e-01 < Total dipole moment: 27 -7.309635e-03 -2.603849e-02 -2.243872e-02 3.514157e-02 -1.857924e-02 -6.618327e-02 -5.703355e-02 8.932099e-02 < Total dipole moment: 28 -9.566075e-02 -8.270634e-02 -1.202701e-01 1.745171e-01 -2.431454e-01 -2.102186e-01 -3.056962e-01 4.435783e-01 < Total dipole moment: 29 9.280940e-03 1.157600e-02 -3.521076e-02 3.820913e-02 2.358980e-02 2.942326e-02 -8.949686e-02 9.711794e-02 < Total dipole moment: 30 -1.168316e-02 -2.359979e-02 -7.905327e-02 8.332387e-02 -2.969564e-02 -5.998469e-02 -2.009334e-01 2.117882e-01 < Total dipole moment: 31 -8.265335e-02 -7.623519e-02 5.085862e-02 1.234098e-01 -2.100839e-01 -1.937706e-01 1.292698e-01 3.136765e-01 < Total dipole moment: 32 4.784529e-02 3.826108e-02 -1.094677e-03 6.127218e-02 1.216106e-01 9.724998e-02 -2.782391e-03 1.557384e-01 < Total dipole moment: 33 -2.810148e-02 -3.853719e-02 2.916426e-02 5.590494e-02 -7.142685e-02 -9.795180e-02 7.412817e-02 1.420962e-01 < Total dipole moment: 34 -9.828491e-02 -3.808173e-02 -4.353969e-03 1.054945e-01 -2.498154e-01 -9.679413e-02 -1.106669e-02 2.681404e-01 < Total dipole moment: 35 -2.030520e-04 1.921270e-02 -1.335998e-02 2.340210e-02 -5.161069e-04 4.883382e-02 -3.395769e-02 5.948221e-02 < Total dipole moment: 36 -6.609741e-02 -5.894623e-02 -4.478909e-02 9.924509e-02 -1.680029e-01 -1.498264e-01 -1.138425e-01 2.522559e-01 < Total dipole moment: 37 7.286957e-03 -5.923649e-02 -1.893932e-02 6.261597e-02 1.852160e-02 -1.505642e-01 -4.813896e-02 1.591539e-01 < Total dipole moment: 38 5.814751e-03 -6.624714e-02 1.236606e-02 6.764181e-02 1.477963e-02 -1.683835e-01 3.143140e-02 1.719284e-01 < Total dipole moment: 39 -2.149047e-02 -8.441974e-02 -1.430291e-01 1.674689e-01 -5.462334e-02 -2.145736e-01 -3.635437e-01 4.256637e-01 < Total dipole moment: 40 4.486518e-02 -1.296466e-02 3.763557e-02 5.997835e-02 1.140359e-01 -3.295288e-02 9.566011e-02 1.524498e-01 < Total dipole moment: 41 3.496209e-02 -3.016326e-02 4.313457e-02 6.318830e-02 8.886478e-02 -7.666737e-02 1.096372e-01 1.606087e-01 < Total dipole moment: 42 1.944546e-02 3.189353e-03 -1.527454e-02 2.493210e-02 4.942543e-02 8.106528e-03 -3.882402e-02 6.337108e-02 < Total dipole moment: 43 -6.191142e-02 -9.195551e-02 1.408557e-02 1.117463e-01 -1.573632e-01 -2.337276e-01 3.580197e-02 2.840309e-01 < Total dipole moment: 44 -1.235827e-01 -7.716456e-02 -5.356061e-02 1.552282e-01 -3.141159e-01 -1.961328e-01 -1.361375e-01 3.945507e-01 < Total dipole moment: 45 -4.752732e-02 -7.613723e-02 -2.888110e-02 9.428596e-02 -1.208024e-01 -1.935216e-01 -7.340845e-02 2.396511e-01 < Total dipole moment: 46 -8.041408e-02 -1.051143e-01 -1.515130e-01 2.011757e-01 -2.043922e-01 -2.671740e-01 -3.851078e-01 5.113376e-01 < Total dipole moment: 47 6.084441e-02 3.769240e-02 2.418570e-03 7.161430e-02 1.546511e-01 9.580453e-02 6.147392e-03 1.820254e-01 < Total dipole moment: 48 -7.240729e-02 -9.930245e-02 4.665478e-02 1.314552e-01 -1.840410e-01 -2.524017e-01 1.185846e-01 3.341258e-01 < Total dipole moment: 49 -4.984420e-02 -2.350296e-02 -2.310708e-02 5.975592e-02 -1.266914e-01 -5.973857e-02 -5.873234e-02 1.518844e-01 < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic dipole moment: 0 7.970953e-03 -2.184658e-02 5.705647e-04 2.326230e-02 2.026014e-02 -5.552849e-02 1.450231e-03 5.912689e-02 < Electronic dipole moment: 1 9.953496e-03 -2.222232e-02 -7.809506e-03 2.557131e-02 2.529927e-02 -5.648351e-02 -1.984979e-02 6.499580e-02 < Electronic dipole moment: 2 -4.625435e-03 -7.342399e-02 6.681687e-02 9.938295e-02 -1.175669e-02 -1.866252e-01 1.698316e-01 2.526063e-01 < Electronic dipole moment: 3 -2.501907e-02 -4.922277e-02 3.952572e-02 6.790521e-02 -6.359215e-02 -1.251118e-01 1.004644e-01 1.725979e-01 < Electronic dipole moment: 4 1.216731e-01 5.158744e-02 3.619175e-03 1.322071e-01 3.092622e-01 1.311222e-01 9.199027e-03 3.360369e-01 < Electronic dipole moment: 5 1.165815e-02 -1.720999e-02 -1.545908e-02 2.590520e-02 2.963206e-02 -4.374343e-02 -3.929307e-02 6.584446e-02 < Electronic dipole moment: 6 8.827132e-02 -5.756001e-03 1.361438e-02 8.950033e-02 2.243634e-01 -1.463030e-02 3.460430e-02 2.274872e-01 < Electronic dipole moment: 7 1.823214e-02 -2.005221e-02 9.043977e-04 2.711678e-02 4.634148e-02 -5.096765e-02 2.298750e-03 6.892400e-02 < Electronic dipole moment: 8 5.958871e-04 -3.206158e-02 2.424942e-02 4.020366e-02 1.514594e-03 -8.149243e-02 6.163588e-02 1.021875e-01 < Electronic dipole moment: 9 -1.308873e-02 -5.795886e-02 4.582848e-02 7.503862e-02 -3.326825e-02 -1.473167e-01 1.164844e-01 1.907292e-01 < Electronic dipole moment: 10 3.576664e-02 1.688922e-02 -8.653976e-03 4.048937e-02 9.090974e-02 4.292811e-02 -2.199622e-02 1.029137e-01 < Electronic dipole moment: 11 -1.133468e-02 -4.291209e-02 1.411610e-02 4.657452e-02 -2.880989e-02 -1.090717e-01 3.587955e-02 1.183807e-01 < Electronic dipole moment: 12 2.912953e-02 -1.785667e-02 -1.184219e-02 3.616113e-02 7.403989e-02 -4.538715e-02 -3.009986e-02 9.191246e-02 < Electronic dipole moment: 13 1.535581e-02 -2.292768e-02 1.148265e-02 2.988864e-02 3.903059e-02 -5.827635e-02 2.918599e-02 7.596935e-02 < Electronic dipole moment: 14 1.022579e-01 5.502352e-02 -2.187046e-02 1.181634e-01 2.599137e-01 1.398559e-01 -5.558918e-02 3.003414e-01 < Electronic dipole moment: 15 3.682282e-02 -2.171753e-03 -7.396335e-05 3.688688e-02 9.359430e-02 -5.520048e-03 -1.879961e-04 9.375713e-02 < Electronic dipole moment: 16 -3.924654e-02 -4.818082e-02 6.735077e-03 6.250634e-02 -9.975476e-02 -1.224634e-01 1.711886e-02 1.588753e-01 < Electronic dipole moment: 17 1.820498e-03 -4.296681e-02 1.390583e-02 4.519771e-02 4.627246e-03 -1.092108e-01 3.534510e-02 1.148812e-01 < Electronic dipole moment: 18 -2.110262e-02 -6.907494e-02 -1.159345e-01 1.365924e-01 -5.363753e-02 -1.755710e-01 -2.946763e-01 3.471834e-01 < Electronic dipole moment: 19 1.024735e-01 6.603365e-02 1.716028e-02 1.231086e-01 2.604617e-01 1.678408e-01 4.361708e-02 3.129110e-01 < Electronic dipole moment: 20 -2.307983e-03 -5.372172e-02 4.405980e-02 6.951702e-02 -5.866308e-03 -1.365470e-01 1.119889e-01 1.766947e-01 < Electronic dipole moment: 21 3.700327e-02 2.902161e-02 -3.795826e-03 4.717949e-02 9.405295e-02 7.376558e-02 -9.648030e-03 1.199183e-01 < Electronic dipole moment: 22 -7.724211e-02 -7.925089e-02 4.877903e-02 1.209398e-01 -1.963299e-01 -2.014357e-01 1.239840e-01 3.073984e-01 < Electronic dipole moment: 23 1.559656e-03 -4.026850e-02 3.417404e-02 5.283795e-02 3.964250e-03 -1.023523e-01 8.686176e-02 1.343007e-01 < Electronic dipole moment: 24 -1.083206e-01 -5.776188e-02 -3.244944e-02 1.269754e-01 -2.753235e-01 -1.468161e-01 -8.247827e-02 3.227393e-01 < Electronic dipole moment: 25 -3.250525e-02 -3.537575e-02 -9.107946e-03 4.889775e-02 -8.262012e-02 -8.991622e-02 -2.315009e-02 1.242857e-01 < Electronic dipole moment: 26 -4.480144e-02 -3.047552e-02 -3.171070e-02 6.278132e-02 -1.138739e-01 -7.746105e-02 -8.060057e-02 1.595742e-01 < Electronic dipole moment: 27 2.036437e-02 -1.472815e-02 -8.297210e-03 2.646639e-02 5.176108e-02 -3.743522e-02 -2.108941e-02 6.727086e-02 < Electronic dipole moment: 28 -6.798674e-02 -7.139600e-02 -1.061286e-01 1.448546e-01 -1.728051e-01 -1.814706e-01 -2.697520e-01 3.681838e-01 < Electronic dipole moment: 29 3.695495e-02 2.288634e-02 -2.106925e-02 4.830493e-02 9.393013e-02 5.817130e-02 -5.355271e-02 1.227789e-01 < Electronic dipole moment: 30 1.599085e-02 -1.228944e-02 -6.491176e-02 6.797260e-02 4.064468e-02 -3.123665e-02 -1.649893e-01 1.727692e-01 < Electronic dipole moment: 31 -5.497935e-02 -6.492484e-02 6.500013e-02 1.070653e-01 -1.397436e-01 -1.650225e-01 1.652139e-01 2.721329e-01 < Electronic dipole moment: 32 7.551930e-02 4.957142e-02 1.304683e-02 9.127273e-02 1.919509e-01 1.259980e-01 3.316175e-02 2.319922e-01 < Electronic dipole moment: 33 -4.274736e-04 -2.722685e-02 4.330577e-02 5.115539e-02 -1.086530e-03 -6.920376e-02 1.100723e-01 1.300241e-01 < Electronic dipole moment: 34 -7.061090e-02 -2.677139e-02 9.787542e-03 7.614725e-02 -1.794751e-01 -6.804609e-02 2.487746e-02 1.935470e-01 < Electronic dipole moment: 35 2.747096e-02 3.052305e-02 7.815313e-04 4.107214e-02 6.982422e-02 7.758187e-02 1.986455e-03 1.043950e-01 < Electronic dipole moment: 36 -3.842340e-02 -4.763589e-02 -3.064758e-02 6.844567e-02 -9.766257e-02 -1.210784e-01 -7.789838e-02 1.739716e-01 < Electronic dipole moment: 37 3.496096e-02 -4.792614e-02 -4.797810e-03 5.951641e-02 8.886193e-02 -1.218161e-01 -1.219482e-02 1.512757e-01 < Electronic dipole moment: 38 3.348876e-02 -5.493680e-02 2.650757e-02 6.958592e-02 8.511995e-02 -1.396354e-01 6.737555e-02 1.768698e-01 < Electronic dipole moment: 39 6.183537e-03 -7.310939e-02 -1.288876e-01 1.483079e-01 1.571699e-02 -1.858256e-01 -3.275996e-01 3.769611e-01 < Electronic dipole moment: 40 7.253918e-02 -1.654309e-03 5.177709e-02 8.913774e-02 1.843762e-01 -4.204835e-03 1.316043e-01 2.265656e-01 < Electronic dipole moment: 41 6.263609e-02 -1.885291e-02 5.727609e-02 8.694402e-02 1.592051e-01 -4.791933e-02 1.455813e-01 2.209897e-01 < Electronic dipole moment: 42 4.711946e-02 1.449970e-02 -1.133030e-03 4.931297e-02 1.197658e-01 3.685457e-02 -2.879877e-03 1.253411e-01 < Electronic dipole moment: 43 -3.423741e-02 -8.064516e-02 2.822709e-02 9.204678e-02 -8.702283e-02 -2.049796e-01 7.174611e-02 2.339596e-01 < Electronic dipole moment: 44 -9.590865e-02 -6.585422e-02 -3.941910e-02 1.228378e-01 -2.437755e-01 -1.673848e-01 -1.001934e-01 3.122225e-01 < Electronic dipole moment: 45 -1.985331e-02 -6.482688e-02 -1.473959e-02 6.938252e-02 -5.046210e-02 -1.647735e-01 -3.746430e-02 1.763528e-01 < Electronic dipole moment: 46 -5.274007e-02 -9.380396e-02 -1.373715e-01 1.745040e-01 -1.340519e-01 -2.384259e-01 -3.491637e-01 4.435449e-01 < Electronic dipole moment: 47 8.851841e-02 4.900274e-02 1.656008e-02 1.025232e-01 2.249914e-01 1.245526e-01 4.209154e-02 2.605881e-01 < Electronic dipole moment: 48 -4.473328e-02 -8.799210e-02 6.079629e-02 1.159304e-01 -1.137007e-01 -2.236537e-01 1.545288e-01 2.946658e-01 < Electronic dipole moment: 49 -2.217020e-02 -1.219261e-02 -8.965566e-03 2.684322e-02 -5.635103e-02 -3.099052e-02 -2.278820e-02 6.822868e-02 < < | from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Transition dipole moment: 0 -> 1 -6.403590e-01 -2.928518e-01 -6.172387e-02 7.068463e-01 -1.627631e+00 -7.443553e-01 -1.568865e-01 1.796624e+00 < Transition dipole moment: 0 -> 2 7.702063e-02 1.176012e-01 1.419631e+00 1.426574e+00 1.957670e-01 2.989126e-01 3.608342e+00 3.625990e+00 < Transition dipole moment: 0 -> 3 3.105901e-01 1.277110e+00 -1.736071e-01 1.325751e+00 7.894414e-01 3.246090e+00 -4.412653e-01 3.369723e+00 < Transition dipole moment: 0 -> 4 9.488687e-02 2.205109e-01 1.485764e-01 2.823181e-01 2.411784e-01 5.604830e-01 3.776436e-01 7.175813e-01 < Transition dipole moment: 0 -> 5 1.007731e-03 6.570381e-02 -8.976855e-02 1.112493e-01 2.561397e-03 1.670025e-01 -2.281689e-01 2.827675e-01 < Transition dipole moment: 0 -> 6 4.893524e-02 1.450003e-02 -9.635834e-01 9.649342e-01 1.243810e-01 3.685541e-02 -2.449185e+00 2.452618e+00 < Transition dipole moment: 0 -> 7 2.421989e-01 -3.793368e-01 -6.122734e-01 7.598918e-01 6.156084e-01 -9.641783e-01 -1.556244e+00 1.931453e+00 < Transition dipole moment: 0 -> 8 9.488390e-01 -1.048528e+00 1.498058e-01 1.422023e+00 2.411709e+00 -2.665093e+00 3.807685e-01 3.614422e+00 < Transition dipole moment: 0 -> 9 1.429586e+00 3.274918e-01 -4.712176e-02 1.467374e+00 3.633645e+00 8.324013e-01 -1.197716e-01 3.729693e+00 < Transition dipole moment: 0 -> 10 2.001950e-04 -6.870956e-02 3.453658e-03 6.879659e-02 5.088450e-04 -1.746423e-01 8.778326e-03 1.748635e-01 < Transition dipole moment: 0 -> 11 -5.429540e-02 4.935341e-01 -4.935492e-02 4.989587e-01 -1.380052e-01 1.254439e+00 -1.254477e-01 1.268227e+00 < Transition dipole moment: 0 -> 12 1.538989e-02 -1.256166e-01 -1.742315e-02 1.277496e-01 3.911719e-02 -3.192857e-01 -4.428523e-02 3.247071e-01 < Transition dipole moment: 0 -> 13 -2.096815e-02 4.811658e-02 2.432546e-01 2.488527e-01 -5.329573e-02 1.223002e-01 6.182916e-01 6.325206e-01 < Transition dipole moment: 0 -> 14 4.075281e-03 3.043824e-02 -9.828699e-03 3.224435e-02 1.035833e-02 7.736631e-02 -2.498207e-02 8.195697e-02 < Transition dipole moment: 0 -> 15 -3.344824e-03 9.163387e-03 1.717533e-02 1.975215e-02 -8.501696e-03 2.329101e-02 4.365535e-02 5.020498e-02 < Transition dipole moment: 0 -> 16 -2.232176e-02 -1.477341e-02 -3.090116e-01 3.101688e-01 -5.673626e-02 -3.755028e-02 -7.854292e-01 7.883705e-01 < Transition dipole moment: 0 -> 17 -6.800303e-02 -3.473620e-01 3.087213e-02 3.552997e-01 -1.728465e-01 -8.829064e-01 7.846915e-02 9.030820e-01 < Transition dipole moment: 0 -> 18 -9.498635e-03 -4.996996e-02 -1.463144e-02 5.292731e-02 -2.414313e-02 -1.270110e-01 -3.718943e-02 1.345278e-01 < Transition dipole moment: 0 -> 19 2.314452e-03 5.702736e-03 -7.756313e-03 9.901428e-03 5.882750e-03 1.449491e-02 -1.971458e-02 2.516693e-02 < Transition dipole moment: 0 -> 20 1.049624e-01 -8.633264e-02 -2.220052e-02 1.377073e-01 2.667880e-01 -2.194357e-01 -5.642811e-02 3.500171e-01 < Transition dipole moment: 0 -> 21 4.079800e-03 4.599560e-03 3.234424e-04 6.156731e-03 1.036982e-02 1.169092e-02 8.221088e-04 1.564885e-02 < Transition dipole moment: 0 -> 22 -6.758866e-03 -1.087299e-03 -5.920309e-03 9.050666e-03 -1.717933e-02 -2.763639e-03 -1.504793e-02 2.300450e-02 < Transition dipole moment: 0 -> 23 -1.144591e-02 8.437513e-04 -1.294814e-03 1.154978e-02 -2.909262e-02 2.144602e-03 -3.291089e-03 2.935662e-02 < Transition dipole moment: 0 -> 24 -2.574004e-03 -3.344215e-04 1.184424e-02 1.212531e-02 -6.542466e-03 -8.500148e-04 3.010505e-02 3.081948e-02 < Transition dipole moment: 0 -> 25 -1.905393e-03 1.860536e-02 -2.412938e-02 3.052895e-02 -4.843028e-03 4.729012e-02 -6.133078e-02 7.759687e-02 < Transition dipole moment: 0 -> 26 -2.008059e-03 -3.631493e-04 1.221730e-02 1.238655e-02 -5.103979e-03 -9.230337e-04 3.105329e-02 3.148348e-02 < Transition dipole moment: 0 -> 27 2.834197e-03 1.884958e-02 -6.947299e-03 2.028804e-02 7.203812e-03 4.791087e-02 -1.765828e-02 5.156706e-02 < Transition dipole moment: 0 -> 28 2.006223e-01 -3.607901e-01 -9.242050e-02 4.230371e-01 5.099312e-01 -9.170371e-01 -2.349095e-01 1.075253e+00 < Transition dipole moment: 0 -> 29 2.019368e-02 -3.101806e-02 2.146470e-01 2.178147e-01 5.132723e-02 -7.884006e-02 5.455785e-01 5.536299e-01 < Transition dipole moment: 0 -> 30 -1.127395e-02 8.519776e-03 -7.079818e-01 7.081228e-01 -2.865553e-02 2.165511e-02 -1.799511e+00 1.799869e+00 < Transition dipole moment: 0 -> 31 -1.607945e-02 4.081191e-03 4.734593e-02 5.016814e-02 -4.086990e-02 1.037336e-02 1.203414e-01 1.275147e-01 < Transition dipole moment: 0 -> 32 -1.149502e-01 -3.517884e-01 -2.381477e-02 3.708581e-01 -2.921742e-01 -8.941571e-01 -6.053113e-02 9.426275e-01 < Transition dipole moment: 0 -> 33 -2.617082e-02 -6.938863e-02 4.298159e-02 8.571529e-02 -6.651961e-02 -1.763683e-01 1.092483e-01 2.178666e-01 < Transition dipole moment: 0 -> 34 7.633222e-04 -5.911730e-02 5.238137e-01 5.271397e-01 1.940172e-03 -1.502612e-01 1.331402e+00 1.339856e+00 < Transition dipole moment: 0 -> 35 3.884742e-02 7.293932e-01 2.201590e-02 7.307587e-01 9.874030e-02 1.853933e+00 5.595884e-02 1.857404e+00 < Transition dipole moment: 0 -> 36 6.167564e-03 -9.244275e-04 -1.950404e-03 6.534332e-03 1.567639e-02 -2.349661e-03 -4.957433e-03 1.660862e-02 < Transition dipole moment: 0 -> 37 8.286081e-03 1.557214e-03 -5.828579e-04 8.451259e-03 2.106112e-02 3.958044e-03 -1.481477e-03 2.148096e-02 < Transition dipole moment: 0 -> 38 -1.194697e-02 6.249528e-03 3.443411e-03 1.391560e-02 -3.036618e-02 1.588472e-02 8.752280e-03 3.536992e-02 < Transition dipole moment: 0 -> 39 -2.026413e-02 5.543267e-03 9.944804e-02 1.016429e-01 -5.150628e-02 1.408958e-02 2.527718e-01 2.583505e-01 < Transition dipole moment: 0 -> 40 -8.144368e-02 8.239234e-02 -5.052892e-03 1.159616e-01 -2.070092e-01 2.094205e-01 -1.284317e-02 2.947452e-01 < Transition dipole moment: 0 -> 41 -1.716766e-02 -2.691478e-02 -4.775384e-03 3.227907e-02 -4.363586e-02 -6.841056e-02 -1.213782e-02 8.204523e-02 < Transition dipole moment: 0 -> 42 8.340174e-01 -1.081953e-02 -7.342526e-04 8.340879e-01 2.119861e+00 -2.750051e-02 -1.866284e-03 2.120040e+00 < Transition dipole moment: 0 -> 43 7.419797e-01 -4.783800e-03 2.921056e-03 7.420009e-01 1.885925e+00 -1.215921e-02 7.424585e-03 1.885979e+00 < Transition dipole moment: 0 -> 44 -2.535813e-02 1.091461e-03 4.688021e-02 5.331022e-02 -6.445395e-02 2.774218e-03 1.191576e-01 1.355011e-01 < Transition dipole moment: 0 -> 45 -9.274955e-02 5.449524e-02 -4.155975e-03 1.076545e-01 -2.357459e-01 1.385131e-01 -1.056344e-02 2.736304e-01 < Transition dipole moment: 0 -> 46 9.912743e-03 -8.280029e-04 -2.568563e-03 1.027354e-02 2.519569e-02 -2.104574e-03 -6.528637e-03 2.611273e-02 < Transition dipole moment: 0 -> 47 4.885281e-02 5.864832e-04 -9.461508e-04 4.886549e-02 1.241715e-01 1.490692e-03 -2.404876e-03 1.242037e-01 < Transition dipole moment: 0 -> 48 7.957732e-01 -1.828358e-03 2.798871e-03 7.957802e-01 2.022654e+00 -4.647223e-03 7.114022e-03 2.022672e+00 < Transition dipole moment: 0 -> 49 -5.630741e-03 6.748356e-03 2.283548e-03 9.080757e-03 -1.431192e-02 1.715261e-02 5.804200e-03 2.308099e-02 < < < ********** DONE: AM1-CIS ********** < < < Energies: < | kind | [a.u.] | [eV] | < Core kinetic: 2.367617e-05 6.442665e-04 < Core repulsion: 2.193232e+01 5.968136e+02 < Electronic < (inc. core rep.): -1.216945e+01 -3.311501e+02 < Total: -1.216942e+01 -3.311495e+02 < Error: 2.946238e-07 8.017187e-06 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 3.089896e-05 3.778845e-02 -2.902924e-07 1.635103e-05 1.999679e-02 -1.536161e-07 < Atom coordinates: 1 C 2.822840e+00 -2.834301e-02 3.779378e-03 1.493783e+00 -1.499847e-02 1.999961e-03 < Atom coordinates: 2 H -6.614850e-01 1.967527e+00 1.885851e-03 -3.500428e-01 1.041170e+00 9.979494e-04 < Atom coordinates: 3 H -6.956647e-01 -9.836357e-01 -1.738594e+00 -3.681299e-01 -5.205176e-01 -9.200244e-01 < Atom coordinates: 4 H -6.992647e-01 -9.842134e-01 1.703832e+00 -3.700349e-01 -5.208233e-01 9.016288e-01 < Atom coordinates: 5 H 3.499659e+00 9.827044e-01 -1.702154e+00 1.851940e+00 5.200248e-01 -9.007409e-01 < Atom coordinates: 6 H 3.458276e+00 9.902651e-01 1.719729e+00 1.830041e+00 5.240257e-01 9.100412e-01 < Atom coordinates: 7 H 3.514961e+00 -1.965617e+00 -9.314908e-07 1.860037e+00 -1.040160e+00 -4.929237e-07 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.409688e+00 4.008515e-03 9.965583e-04 7.459748e-01 2.121215e-03 5.273559e-04 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04 < < | i-th | atom type | px[a.u.] | py[a.u.] | pz[a.u.] | | px[u] | py[u] | pz[u] | [u] = [(g/Mol)*(angst/fs)] < Atom momenta: 0 C 3.926432e-03 -7.714902e-04 -3.689235e-05 3.271648e-01 -6.428341e-02 -3.074007e-03 < Atom momenta: 1 C -4.133485e-03 3.667193e-04 -9.460478e-06 -3.444172e-01 3.055640e-02 -7.882819e-04 < Atom momenta: 2 H -8.613016e-04 1.414128e-03 -4.130216e-05 -7.176683e-02 1.178303e-01 -3.441449e-03 < Atom momenta: 3 H -6.027000e-04 -3.538160e-04 -4.905778e-04 -5.021919e-02 -2.948125e-02 -4.087675e-02 < Atom momenta: 4 H -7.035819e-04 -4.690305e-04 5.808079e-04 -5.862503e-02 -3.908135e-02 4.839506e-02 < Atom momenta: 5 H 7.982434e-04 4.985706e-04 -8.228149e-04 6.651258e-02 4.154274e-02 -6.855997e-02 < Atom momenta: 6 H 8.252174e-04 5.176039e-04 8.301689e-04 6.876015e-02 4.312866e-02 6.917274e-02 < Atom momenta: 7 H 7.511755e-04 -1.202685e-03 -9.929151e-06 6.259072e-02 -1.002121e-01 -8.273335e-04 < < Time in [fs]: 0.100000 < ========== DONE: MD step 2 < < ========== START: MD step 3 < ********** START: AM1-SCF ********** < | RMS density | DIIS error | DIIS on/off | damping on/off | < < < < AM1-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.235207e+00 -3.361196e+01 < Energy of MO: 1 occ -8.655819e-01 -2.355387e+01 < Energy of MO: 2 occ -5.570767e-01 -1.515895e+01 < Energy of MO: 3 occ -5.516683e-01 -1.501178e+01 < Energy of MO: 4 occ -4.786209e-01 -1.302404e+01 < Energy of MO: 5 occ -4.379627e-01 -1.191767e+01 < Energy of MO: 6 occ -4.317449e-01 -1.174847e+01 < Energy of MO: 7 unocc 1.524413e-01 4.148173e+00 < Energy of MO: 8 unocc 1.566228e-01 4.261958e+00 < Energy of MO: 9 unocc 1.686511e-01 4.589267e+00 < Energy of MO: 10 unocc 1.840764e-01 5.009015e+00 < Energy of MO: 11 unocc 1.860927e-01 5.063881e+00 < Energy of MO: 12 unocc 1.889938e-01 5.142824e+00 < Energy of MO: 13 unocc 1.950409e-01 5.307376e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.246037e+01 -3.390667e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.193170e+01 5.967968e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -1.965407e-02 -3.311194e-02 -1.355547e-02 4.082197e-02 -4.995567e-02 -8.416216e-02 -3.445457e-02 1.037591e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 8.003809e-03 -2.183311e-02 5.824346e-04 2.326123e-02 2.034366e-02 -5.549425e-02 1.480401e-03 5.912417e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -2.765788e-02 -1.127882e-02 -1.413790e-02 3.304619e-02 -7.029933e-02 -2.866791e-02 -3.593497e-02 8.399504e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.164442e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.148263e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 7.498299e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 6.944983e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 7.030771e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 7.042963e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 7.029949e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 7.580089e-02 < < ********** DONE: AM1-SCF ********** < < < ********** START: AM1-CIS ********** < ----------- START: Calculation of the CIS matrix ----------- < ----------- DONE: Calculation of the CIS matrix ----------- < < ====== START: Direct-CIS ===== < < ====== DONE: Direct-CIS ===== < < < | i-th | e[a.u.] | e[eV] | dominant eigenvector coefficients (occ. -> vir.) | < Excitation energies: 1 2.908957e-01 7.915739e+00 7.073918e-01 (6 -> 7) < Excitation energies: 2 3.075892e-01 8.369995e+00 6.078897e-01 (6 -> 11) < Excitation energies: 3 3.114443e-01 8.474897e+00 5.191121e-01 (5 -> 11) < Excitation energies: 4 3.126274e-01 8.507092e+00 6.436070e-01 (6 -> 12) < Excitation energies: 5 3.178710e-01 8.649778e+00 5.948054e-01 (5 -> 13) < Excitation energies: 6 3.183084e-01 8.661682e+00 7.451121e-01 (6 -> 8) < Excitation energies: 7 3.240029e-01 8.816637e+00 6.177533e-01 (6 -> 9) < Excitation energies: 8 3.258100e-01 8.865812e+00 7.473857e-01 (5 -> 9) < Excitation energies: 9 3.279863e-01 8.925034e+00 5.189882e-01 (4 -> 11) < Excitation energies: 10 3.316243e-01 9.024030e+00 5.457300e-01 (5 -> 13) < Excitation energies: 11 3.426513e-01 9.324091e+00 -4.963833e-01 (5 -> 8) < Excitation energies: 12 3.446905e-01 9.379582e+00 5.706248e-01 (5 -> 10) < Excitation energies: 13 3.471716e-01 9.447095e+00 -4.819567e-01 (4 -> 7) < Excitation energies: 14 3.617492e-01 9.843775e+00 6.480616e-01 (5 -> 12) < Excitation energies: 15 3.642810e-01 9.912669e+00 8.032183e-01 (6 -> 13) < Excitation energies: 16 3.679697e-01 1.001304e+01 8.145238e-01 (4 -> 7) < Excitation energies: 17 3.757682e-01 1.022526e+01 7.790193e-01 (4 -> 8) < Excitation energies: 18 3.784480e-01 1.029818e+01 8.943960e-01 (4 -> 10) < Excitation energies: 19 3.823073e-01 1.040319e+01 -7.320612e-01 (4 -> 12) < Excitation energies: 20 3.928118e-01 1.068904e+01 -7.024904e-01 (4 -> 9) < Excitation energies: 21 4.089445e-01 1.112804e+01 8.026463e-01 (4 -> 13) < Excitation energies: 22 4.275059e-01 1.163312e+01 7.177800e-01 (3 -> 9) < Excitation energies: 23 4.326252e-01 1.177243e+01 7.213255e-01 (2 -> 9) < Excitation energies: 24 4.607239e-01 1.253704e+01 9.191427e-01 (3 -> 7) < Excitation energies: 25 4.644466e-01 1.263834e+01 7.508677e-01 (3 -> 8) < Excitation energies: 26 4.662517e-01 1.268746e+01 7.812099e-01 (2 -> 7) < Excitation energies: 27 4.714566e-01 1.282909e+01 8.797335e-01 (2 -> 8) < Excitation energies: 28 4.831431e-01 1.314710e+01 8.566533e-01 (3 -> 10) < Excitation energies: 29 4.870171e-01 1.325252e+01 6.566026e-01 (3 -> 12) < Excitation energies: 30 4.897815e-01 1.332774e+01 7.116340e-01 (2 -> 10) < Excitation energies: 31 4.946178e-01 1.345934e+01 5.874038e-01 (3 -> 11) < Excitation energies: 32 4.948849e-01 1.346661e+01 6.743456e-01 (2 -> 12) < Excitation energies: 33 5.002380e-01 1.361228e+01 5.509949e-01 (2 -> 11) < Excitation energies: 34 5.061674e-01 1.377363e+01 9.110347e-01 (3 -> 13) < Excitation energies: 35 5.093660e-01 1.386066e+01 7.969483e-01 (2 -> 13) < Excitation energies: 36 7.534877e-01 2.050361e+01 9.839492e-01 (1 -> 7) < Excitation energies: 37 7.562392e-01 2.057848e+01 9.757169e-01 (1 -> 8) < Excitation energies: 38 7.648540e-01 2.081290e+01 8.700821e-01 (1 -> 9) < Excitation energies: 39 7.832327e-01 2.131302e+01 9.178070e-01 (1 -> 10) < Excitation energies: 40 7.867764e-01 2.140945e+01 -6.449153e-01 (1 -> 12) < Excitation energies: 41 7.886985e-01 2.146175e+01 5.919259e-01 (1 -> 12) < Excitation energies: 42 8.041540e-01 2.188232e+01 8.841613e-01 (1 -> 13) < Excitation energies: 43 1.073199e+00 2.920347e+01 7.699134e-01 (0 -> 9) < Excitation energies: 44 1.118208e+00 3.042824e+01 9.864759e-01 (0 -> 7) < Excitation energies: 45 1.122629e+00 3.054853e+01 9.486642e-01 (0 -> 8) < Excitation energies: 46 1.142621e+00 3.109256e+01 9.227916e-01 (0 -> 10) < Excitation energies: 47 1.147407e+00 3.122277e+01 -7.919972e-01 (0 -> 12) < Excitation energies: 48 1.151822e+00 3.134293e+01 6.448211e-01 (0 -> 11) < Excitation energies: 49 1.165910e+00 3.172628e+01 9.138845e-01 (0 -> 13) < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total dipole moment: 0 -1.965407e-02 -3.311194e-02 -1.355547e-02 4.082197e-02 -4.995567e-02 -8.416216e-02 -3.445457e-02 1.037591e-01 < Total dipole moment: 1 -1.765281e-02 -3.348396e-02 -2.193807e-02 4.375016e-02 -4.486897e-02 -8.510776e-02 -5.576102e-02 1.112018e-01 < Total dipole moment: 2 -3.228224e-02 -8.467950e-02 5.276075e-02 1.048640e-01 -8.205329e-02 -2.152339e-01 1.341045e-01 2.665377e-01 < Total dipole moment: 3 -5.264067e-02 -6.049899e-02 2.541842e-02 8.412648e-02 -1.337993e-01 -1.537731e-01 6.460719e-02 2.138282e-01 < Total dipole moment: 4 9.393874e-02 4.028233e-02 -1.046989e-02 1.027462e-01 2.387685e-01 1.023875e-01 -2.661180e-02 2.611547e-01 < Total dipole moment: 5 -1.608847e-02 -2.852766e-02 -2.957065e-02 4.412584e-02 -4.089282e-02 -7.251009e-02 -7.516111e-02 1.121567e-01 < Total dipole moment: 6 6.053969e-02 -1.704598e-02 -5.640159e-04 6.289625e-02 1.538766e-01 -4.332656e-02 -1.433586e-03 1.598663e-01 < Total dipole moment: 7 -9.277824e-03 -3.128894e-02 -1.322449e-02 3.521310e-02 -2.358188e-02 -7.952856e-02 -3.361330e-02 8.950280e-02 < Total dipole moment: 8 -2.691144e-02 -4.313278e-02 9.961015e-03 5.180621e-02 -6.840206e-02 -1.096326e-01 2.531838e-02 1.316783e-01 < Total dipole moment: 9 -4.092099e-02 -6.950002e-02 3.205459e-02 8.678869e-02 -1.040108e-01 -1.766515e-01 8.147466e-02 2.205949e-01 < Total dipole moment: 10 8.151589e-03 5.593078e-03 -2.284285e-02 2.489030e-02 2.071928e-02 1.421619e-02 -5.806075e-02 6.326484e-02 < Total dipole moment: 11 -3.894514e-02 -5.418335e-02 -1.204092e-06 6.672750e-02 -9.898869e-02 -1.377204e-01 -3.060497e-06 1.696044e-01 < Total dipole moment: 12 1.507253e-03 -2.908818e-02 -2.597531e-02 3.902705e-02 3.831056e-03 -7.393478e-02 -6.602266e-02 9.919688e-02 < Total dipole moment: 13 -1.226980e-02 -3.422576e-02 -2.607696e-03 3.645203e-02 -3.118674e-02 -8.699321e-02 -6.628102e-03 9.265184e-02 < Total dipole moment: 14 7.459945e-02 4.377328e-02 -3.608960e-02 9.372106e-02 1.896129e-01 1.112606e-01 -9.173063e-02 2.382152e-01 < Total dipole moment: 15 9.159557e-03 -1.346097e-02 -1.422421e-02 2.161997e-02 2.328128e-02 -3.421437e-02 -3.615434e-02 5.495250e-02 < Total dipole moment: 16 -6.685179e-02 -5.944364e-02 -7.377801e-03 8.976157e-02 -1.699203e-01 -1.510907e-01 -1.875250e-02 2.281512e-01 < Total dipole moment: 17 -2.583571e-02 -5.428177e-02 -1.610152e-04 6.011672e-02 -6.566783e-02 -1.379705e-01 -4.092598e-04 1.528015e-01 < Total dipole moment: 18 -4.882019e-02 -8.038750e-02 -1.301226e-01 1.605536e-01 -1.240886e-01 -2.043247e-01 -3.307387e-01 4.080866e-01 < Total dipole moment: 19 7.494248e-02 5.486729e-02 2.924442e-03 9.292657e-02 1.904848e-01 1.394588e-01 7.433191e-03 2.361958e-01 < Total dipole moment: 20 -2.992574e-02 -6.498402e-02 2.992005e-02 7.754793e-02 -7.606367e-02 -1.651729e-01 7.604919e-02 1.971072e-01 < Total dipole moment: 21 9.403121e-03 1.774256e-02 -1.795748e-02 2.693860e-02 2.390035e-02 4.509710e-02 -4.564337e-02 6.847111e-02 < Total dipole moment: 22 -1.048933e-01 -9.056808e-02 3.480089e-02 1.428856e-01 -2.666122e-01 -2.302012e-01 8.845505e-02 3.631789e-01 < Total dipole moment: 23 -2.615873e-02 -5.161116e-02 2.019305e-02 6.128418e-02 -6.648888e-02 -1.311825e-01 5.132563e-02 1.557689e-01 < Total dipole moment: 24 -1.358297e-01 -6.900269e-02 -4.655574e-02 1.593063e-01 -3.452446e-01 -1.753874e-01 -1.183329e-01 4.049164e-01 < Total dipole moment: 25 -6.005022e-02 -4.662056e-02 -2.323934e-02 7.949574e-02 -1.526325e-01 -1.184977e-01 -5.906853e-02 2.020581e-01 < Total dipole moment: 26 -7.235591e-02 -4.172766e-02 -4.583463e-02 9.527533e-02 -1.839104e-01 -1.060612e-01 -1.165000e-01 2.421658e-01 < Total dipole moment: 27 -7.226616e-03 -2.598740e-02 -2.243811e-02 3.508615e-02 -1.836823e-02 -6.605340e-02 -5.703200e-02 8.918011e-02 < Total dipole moment: 28 -9.564964e-02 -8.268989e-02 -1.202978e-01 1.745223e-01 -2.431172e-01 -2.101768e-01 -3.057665e-01 4.435915e-01 < Total dipole moment: 29 9.393161e-03 1.168619e-02 -3.531657e-02 3.836742e-02 2.387504e-02 2.970334e-02 -8.976578e-02 9.752026e-02 < Total dipole moment: 30 -1.161912e-02 -2.351232e-02 -7.906783e-02 8.330399e-02 -2.953285e-02 -5.976238e-02 -2.009704e-01 2.117377e-01 < Total dipole moment: 31 -8.267676e-02 -7.628849e-02 5.096967e-02 1.235042e-01 -2.101434e-01 -1.939060e-01 1.295520e-01 3.139164e-01 < Total dipole moment: 32 4.810368e-02 3.851550e-02 -1.269272e-03 6.163618e-02 1.222674e-01 9.789666e-02 -3.226167e-03 1.566636e-01 < Total dipole moment: 33 -2.811978e-02 -3.857328e-02 2.920900e-02 5.596235e-02 -7.147336e-02 -9.804351e-02 7.424188e-02 1.422421e-01 < Total dipole moment: 34 -9.813004e-02 -3.802241e-02 -4.357036e-03 1.053290e-01 -2.494217e-01 -9.664334e-02 -1.107448e-02 2.677196e-01 < Total dipole moment: 35 -1.023952e-04 1.925997e-02 -1.336800e-02 2.344484e-02 -2.602626e-04 4.895398e-02 -3.397806e-02 5.959084e-02 < Total dipole moment: 36 -6.598047e-02 -5.885340e-02 -4.473871e-02 9.908934e-02 -1.677057e-01 -1.495905e-01 -1.137145e-01 2.518600e-01 < Total dipole moment: 37 7.359329e-03 -5.913991e-02 -1.893517e-02 6.253183e-02 1.870555e-02 -1.503187e-01 -4.812841e-02 1.589401e-01 < Total dipole moment: 38 5.730343e-03 -6.623702e-02 1.251263e-02 6.765165e-02 1.456508e-02 -1.683577e-01 3.180393e-02 1.719534e-01 < Total dipole moment: 39 -2.157499e-02 -8.439206e-02 -1.430637e-01 1.674954e-01 -5.483816e-02 -2.145033e-01 -3.636317e-01 4.257310e-01 < Total dipole moment: 40 4.496866e-02 -1.280590e-02 3.761089e-02 6.000625e-02 1.142989e-01 -3.254935e-02 9.559738e-02 1.525207e-01 < Total dipole moment: 41 3.498338e-02 -3.007534e-02 4.315134e-02 6.316962e-02 8.891891e-02 -7.644391e-02 1.096798e-01 1.605612e-01 < Total dipole moment: 42 1.948897e-02 3.242120e-03 -1.527158e-02 2.497103e-02 4.953603e-02 8.240650e-03 -3.881648e-02 6.347004e-02 < Total dipole moment: 43 -6.190267e-02 -9.193930e-02 1.425431e-02 1.117495e-01 -1.573409e-01 -2.336864e-01 3.623086e-02 2.840391e-01 < Total dipole moment: 44 -1.233893e-01 -7.706504e-02 -5.350470e-02 1.550055e-01 -3.136244e-01 -1.958798e-01 -1.359954e-01 3.939847e-01 < Total dipole moment: 45 -4.739734e-02 -7.604696e-02 -2.886469e-02 9.414254e-02 -1.204720e-01 -1.932921e-01 -7.336673e-02 2.392865e-01 < Total dipole moment: 46 -8.042764e-02 -1.050861e-01 -1.515290e-01 2.011784e-01 -2.044267e-01 -2.671023e-01 -3.851484e-01 5.113446e-01 < Total dipole moment: 47 6.107025e-02 3.792673e-02 2.309398e-03 7.192598e-02 1.552251e-01 9.640015e-02 5.869905e-03 1.828176e-01 < Total dipole moment: 48 -7.237280e-02 -9.928235e-02 4.672598e-02 1.314463e-01 -1.839534e-01 -2.523506e-01 1.187656e-01 3.341032e-01 < Total dipole moment: 49 -4.968737e-02 -2.341711e-02 -2.310380e-02 5.959011e-02 -1.262927e-01 -5.952036e-02 -5.872402e-02 1.514630e-01 < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic dipole moment: 0 8.003809e-03 -2.183311e-02 5.824346e-04 2.326123e-02 2.034366e-02 -5.549425e-02 1.480401e-03 5.912417e-02 < Electronic dipole moment: 1 1.000507e-02 -2.220514e-02 -7.800168e-03 2.557366e-02 2.543036e-02 -5.643985e-02 -1.982605e-02 6.500178e-02 < Electronic dipole moment: 2 -4.624363e-03 -7.340068e-02 6.689865e-02 9.942069e-02 -1.175396e-02 -1.865660e-01 1.700394e-01 2.527022e-01 < Electronic dipole moment: 3 -2.498279e-02 -4.922017e-02 3.955632e-02 6.790779e-02 -6.349994e-02 -1.251052e-01 1.005422e-01 1.726044e-01 < Electronic dipole moment: 4 1.215966e-01 5.156115e-02 3.668016e-03 1.321278e-01 3.090678e-01 1.310554e-01 9.323168e-03 3.358353e-01 < Electronic dipole moment: 5 1.156941e-02 -1.724883e-02 -1.543275e-02 2.587553e-02 2.940651e-02 -4.384217e-02 -3.922614e-02 6.576906e-02 < Electronic dipole moment: 6 8.819757e-02 -5.767154e-03 1.357389e-02 8.942216e-02 2.241759e-01 -1.465865e-02 3.450138e-02 2.272885e-01 < Electronic dipole moment: 7 1.838006e-02 -2.001012e-02 9.134150e-04 2.718576e-02 4.671745e-02 -5.086065e-02 2.321670e-03 6.909932e-02 < Electronic dipole moment: 8 7.464424e-04 -3.185396e-02 2.409892e-02 3.994984e-02 1.897268e-03 -8.096470e-02 6.125335e-02 1.015424e-01 < Electronic dipole moment: 9 -1.326311e-02 -5.822120e-02 4.619249e-02 7.549413e-02 -3.371146e-02 -1.479836e-01 1.174096e-01 1.918870e-01 < Electronic dipole moment: 10 3.580947e-02 1.687190e-02 -8.704952e-03 4.053092e-02 9.101861e-02 4.288410e-02 -2.212579e-02 1.030193e-01 < Electronic dipole moment: 11 -1.128726e-02 -4.290453e-02 1.413670e-02 4.656229e-02 -2.868936e-02 -1.090525e-01 3.593191e-02 1.183496e-01 < Electronic dipole moment: 12 2.916513e-02 -1.780935e-02 -1.183741e-02 3.616493e-02 7.413039e-02 -4.526687e-02 -3.008769e-02 9.192210e-02 < Electronic dipole moment: 13 1.538807e-02 -2.294693e-02 1.153021e-02 2.993827e-02 3.911259e-02 -5.832530e-02 2.930687e-02 7.609552e-02 < Electronic dipole moment: 14 1.022573e-01 5.505210e-02 -2.195170e-02 1.181913e-01 2.599122e-01 1.399285e-01 -5.579566e-02 3.004123e-01 < Electronic dipole moment: 15 3.681744e-02 -2.182145e-03 -8.630955e-05 3.688215e-02 9.358061e-02 -5.546460e-03 -2.193770e-04 9.374509e-02 < Electronic dipole moment: 16 -3.919391e-02 -4.816482e-02 6.760100e-03 6.246368e-02 -9.962100e-02 -1.224228e-01 1.718246e-02 1.587669e-01 < Electronic dipole moment: 17 1.822172e-03 -4.300294e-02 1.397689e-02 4.525403e-02 4.631500e-03 -1.093026e-01 3.552571e-02 1.150243e-01 < Electronic dipole moment: 18 -2.116231e-02 -6.910868e-02 -1.159847e-01 1.366613e-01 -5.378924e-02 -1.756568e-01 -2.948038e-01 3.473584e-01 < Electronic dipole moment: 19 1.026004e-01 6.614611e-02 1.706234e-02 1.232610e-01 2.607842e-01 1.681267e-01 4.336816e-02 3.132982e-01 < Electronic dipole moment: 20 -2.267864e-03 -5.370520e-02 4.405795e-02 6.950176e-02 -5.764337e-03 -1.365050e-01 1.119842e-01 1.766559e-01 < Electronic dipole moment: 21 3.706100e-02 2.902138e-02 -3.819580e-03 4.722655e-02 9.419968e-02 7.376501e-02 -9.708407e-03 1.200380e-01 < Electronic dipole moment: 22 -7.723541e-02 -7.928926e-02 4.893879e-02 1.210252e-01 -1.963129e-01 -2.015332e-01 1.243900e-01 3.076155e-01 < Electronic dipole moment: 23 1.499146e-03 -4.033234e-02 3.433095e-02 5.298641e-02 3.810449e-03 -1.025146e-01 8.726060e-02 1.346780e-01 < Electronic dipole moment: 24 -1.081718e-01 -5.772387e-02 -3.241784e-02 1.268231e-01 -2.749453e-01 -1.467195e-01 -8.239796e-02 3.223522e-01 < Electronic dipole moment: 25 -3.239234e-02 -3.534174e-02 -9.101440e-03 4.879691e-02 -8.233314e-02 -8.982976e-02 -2.313356e-02 1.240294e-01 < Electronic dipole moment: 26 -4.469804e-02 -3.044884e-02 -3.169672e-02 6.268755e-02 -1.136111e-01 -7.739324e-02 -8.056505e-02 1.593359e-01 < Electronic dipole moment: 27 2.043126e-02 -1.470858e-02 -8.300208e-03 2.650797e-02 5.193110e-02 -3.738549e-02 -2.109703e-02 6.737654e-02 < Electronic dipole moment: 28 -6.799176e-02 -7.141107e-02 -1.061599e-01 1.448873e-01 -1.728178e-01 -1.815089e-01 -2.698315e-01 3.682669e-01 < Electronic dipole moment: 29 3.705104e-02 2.296501e-02 -2.117867e-02 4.846346e-02 9.417437e-02 5.837125e-02 -5.383082e-02 1.231819e-01 < Electronic dipole moment: 30 1.603876e-02 -1.223350e-02 -6.492993e-02 6.799115e-02 4.076648e-02 -3.109446e-02 -1.650355e-01 1.728163e-01 < Electronic dipole moment: 31 -5.501888e-02 -6.500967e-02 6.510757e-02 1.072023e-01 -1.398441e-01 -1.652381e-01 1.654870e-01 2.724811e-01 < Electronic dipole moment: 32 7.576156e-02 4.979433e-02 1.286863e-02 9.156905e-02 1.925667e-01 1.265646e-01 3.270880e-02 2.327454e-01 < Electronic dipole moment: 33 -4.618976e-04 -2.729446e-02 4.334690e-02 5.122650e-02 -1.174027e-03 -6.937560e-02 1.101769e-01 1.302048e-01 < Electronic dipole moment: 34 -7.047216e-02 -2.674358e-02 9.780865e-03 7.600796e-02 -1.791224e-01 -6.797543e-02 2.486048e-02 1.931930e-01 < Electronic dipole moment: 35 2.755548e-02 3.053880e-02 7.699046e-04 4.114019e-02 7.003907e-02 7.762189e-02 1.956903e-03 1.045680e-01 < Electronic dipole moment: 36 -3.832259e-02 -4.757458e-02 -3.060081e-02 6.832548e-02 -9.740633e-02 -1.209225e-01 -7.777952e-02 1.736661e-01 < Electronic dipole moment: 37 3.501721e-02 -4.786109e-02 -4.797270e-03 5.949708e-02 8.900488e-02 -1.216508e-01 -1.219345e-02 1.512265e-01 < Electronic dipole moment: 38 3.338822e-02 -5.495820e-02 2.665053e-02 6.960911e-02 8.486441e-02 -1.396898e-01 6.773890e-02 1.769287e-01 < Electronic dipole moment: 39 6.082889e-03 -7.311324e-02 -1.289258e-01 1.483388e-01 1.546117e-02 -1.858354e-01 -3.276968e-01 3.770398e-01 < Electronic dipole moment: 40 7.262654e-02 -1.527074e-03 5.174880e-02 8.919015e-02 1.845983e-01 -3.881435e-03 1.315323e-01 2.266988e-01 < Electronic dipole moment: 41 6.264126e-02 -1.879652e-02 5.728924e-02 8.694420e-02 1.592182e-01 -4.777599e-02 1.456147e-01 2.209902e-01 < Electronic dipole moment: 42 4.714685e-02 1.452094e-02 -1.133675e-03 4.934540e-02 1.198354e-01 3.690856e-02 -2.881514e-03 1.254235e-01 < Electronic dipole moment: 43 -3.424479e-02 -8.066048e-02 2.839221e-02 9.211371e-02 -8.704160e-02 -2.050185e-01 7.216583e-02 2.341298e-01 < Electronic dipole moment: 44 -9.573145e-02 -6.578622e-02 -3.936680e-02 1.226462e-01 -2.433251e-01 -1.672119e-01 -1.000604e-01 3.117355e-01 < Electronic dipole moment: 45 -1.973946e-02 -6.476813e-02 -1.472678e-02 6.929239e-02 -5.017271e-02 -1.646242e-01 -3.743176e-02 1.761237e-01 < Electronic dipole moment: 46 -5.276977e-02 -9.380730e-02 -1.373911e-01 1.745302e-01 -1.341274e-01 -2.384344e-01 -3.492135e-01 4.436115e-01 < Electronic dipole moment: 47 8.872813e-02 4.920555e-02 1.644730e-02 1.027832e-01 2.255245e-01 1.250681e-01 4.180487e-02 2.612488e-01 < Electronic dipole moment: 48 -4.471492e-02 -8.800352e-02 6.086389e-02 1.159675e-01 -1.136540e-01 -2.236827e-01 1.547006e-01 2.947600e-01 < Electronic dipole moment: 49 -2.202950e-02 -1.213828e-02 -8.965900e-03 2.670251e-02 -5.599340e-02 -3.085245e-02 -2.278905e-02 6.787102e-02 < < | from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Transition dipole moment: 0 -> 1 -6.407394e-01 -2.926889e-01 -6.167849e-02 7.071195e-01 -1.628597e+00 -7.439412e-01 -1.567711e-01 1.797319e+00 < Transition dipole moment: 0 -> 2 7.678245e-02 1.175819e-01 1.420497e+00 1.427422e+00 1.951616e-01 2.988635e-01 3.610545e+00 3.628146e+00 < Transition dipole moment: 0 -> 3 3.095690e-01 1.278104e+00 -1.737228e-01 1.326485e+00 7.868461e-01 3.248617e+00 -4.415595e-01 3.371590e+00 < Transition dipole moment: 0 -> 4 9.477469e-02 2.213382e-01 1.494428e-01 2.833831e-01 2.408933e-01 5.625856e-01 3.798459e-01 7.202881e-01 < Transition dipole moment: 0 -> 5 9.664048e-04 6.561447e-02 -8.815326e-02 1.098963e-01 2.456357e-03 1.667754e-01 -2.240633e-01 2.793285e-01 < Transition dipole moment: 0 -> 6 4.884495e-02 1.474284e-02 -9.618448e-01 9.631971e-01 1.241515e-01 3.747256e-02 -2.444766e+00 2.448203e+00 < Transition dipole moment: 0 -> 7 2.397614e-01 -3.766689e-01 -6.134783e-01 7.587626e-01 6.094129e-01 -9.573970e-01 -1.559307e+00 1.928582e+00 < Transition dipole moment: 0 -> 8 9.433273e-01 -1.049849e+00 1.488070e-01 1.419223e+00 2.397699e+00 -2.668451e+00 3.782298e-01 3.607305e+00 < Transition dipole moment: 0 -> 9 1.433801e+00 3.229476e-01 -4.667637e-02 1.470463e+00 3.644360e+00 8.208512e-01 -1.186395e-01 3.737544e+00 < Transition dipole moment: 0 -> 10 2.335316e-04 -6.851517e-02 3.417653e-03 6.860075e-02 5.935782e-04 -1.741482e-01 8.686809e-03 1.743658e-01 < Transition dipole moment: 0 -> 11 -5.449401e-02 4.933806e-01 -4.936700e-02 4.988298e-01 -1.385100e-01 1.254049e+00 -1.254784e-01 1.267899e+00 < Transition dipole moment: 0 -> 12 1.544301e-02 -1.255808e-01 -1.746452e-02 1.277264e-01 3.925223e-02 -3.191947e-01 -4.439040e-02 3.246483e-01 < Transition dipole moment: 0 -> 13 -2.103872e-02 4.814985e-02 2.431108e-01 2.487245e-01 -5.347511e-02 1.223847e-01 6.179261e-01 6.321948e-01 < Transition dipole moment: 0 -> 14 4.071791e-03 3.036448e-02 -9.803435e-03 3.216658e-02 1.034946e-02 7.717884e-02 -2.491785e-02 8.175930e-02 < Transition dipole moment: 0 -> 15 -3.348510e-03 9.159520e-03 1.713572e-02 1.971655e-02 -8.511065e-03 2.328118e-02 4.355466e-02 5.011447e-02 < Transition dipole moment: 0 -> 16 -2.232833e-02 -1.478461e-02 -3.093591e-01 3.105161e-01 -5.675298e-02 -3.757875e-02 -7.863127e-01 7.892532e-01 < Transition dipole moment: 0 -> 17 -6.804685e-02 -3.477003e-01 3.087304e-02 3.556388e-01 -1.729579e-01 -8.837661e-01 7.847147e-02 9.039440e-01 < Transition dipole moment: 0 -> 18 -9.461267e-03 -4.979544e-02 -1.463252e-02 5.275616e-02 -2.404815e-02 -1.265674e-01 -3.719217e-02 1.340928e-01 < Transition dipole moment: 0 -> 19 2.309361e-03 5.722740e-03 -7.761688e-03 9.915982e-03 5.869811e-03 1.454576e-02 -1.972825e-02 2.520392e-02 < Transition dipole moment: 0 -> 20 1.048926e-01 -8.627913e-02 -2.219761e-02 1.376201e-01 2.666105e-01 -2.192997e-01 -5.642071e-02 3.497954e-01 < Transition dipole moment: 0 -> 21 4.069758e-03 4.597139e-03 3.245620e-04 6.148330e-03 1.034429e-02 1.168476e-02 8.249546e-04 1.562750e-02 < Transition dipole moment: 0 -> 22 -6.757787e-03 -1.087198e-03 -5.919674e-03 9.049432e-03 -1.717658e-02 -2.763382e-03 -1.504631e-02 2.300137e-02 < Transition dipole moment: 0 -> 23 -1.144670e-02 8.411930e-04 -1.294816e-03 1.155037e-02 -2.909461e-02 2.138100e-03 -3.291094e-03 2.935811e-02 < Transition dipole moment: 0 -> 24 -2.571478e-03 -3.464919e-04 1.183117e-02 1.211235e-02 -6.536045e-03 -8.806947e-04 3.007184e-02 3.078654e-02 < Transition dipole moment: 0 -> 25 -1.903349e-03 1.860544e-02 -2.412518e-02 3.052555e-02 -4.837833e-03 4.729031e-02 -6.132010e-02 7.758823e-02 < Transition dipole moment: 0 -> 26 -2.007910e-03 -3.763327e-04 1.218698e-02 1.235701e-02 -5.103598e-03 -9.565425e-04 3.097621e-02 3.140840e-02 < Transition dipole moment: 0 -> 27 2.833863e-03 1.880748e-02 -6.939512e-03 2.024621e-02 7.202963e-03 4.780386e-02 -1.763848e-02 5.146074e-02 < Transition dipole moment: 0 -> 28 2.006292e-01 -3.608250e-01 -9.240017e-02 4.230656e-01 5.099486e-01 -9.171257e-01 -2.348579e-01 1.075326e+00 < Transition dipole moment: 0 -> 29 2.019116e-02 -3.101393e-02 2.144750e-01 2.176443e-01 5.132082e-02 -7.882956e-02 5.451411e-01 5.531968e-01 < Transition dipole moment: 0 -> 30 -1.127328e-02 8.509827e-03 -7.080947e-01 7.082356e-01 -2.865382e-02 2.162983e-02 -1.799798e+00 1.800156e+00 < Transition dipole moment: 0 -> 31 -1.589139e-02 4.632982e-03 4.721805e-02 5.003544e-02 -4.039190e-02 1.177587e-02 1.200163e-01 1.271774e-01 < Transition dipole moment: 0 -> 32 -1.149870e-01 -3.520250e-01 -2.369467e-02 3.710863e-01 -2.922678e-01 -8.947586e-01 -6.022586e-02 9.432076e-01 < Transition dipole moment: 0 -> 33 -2.614863e-02 -6.934440e-02 4.294003e-02 8.565188e-02 -6.646321e-02 -1.762559e-01 1.091427e-01 2.177054e-01 < Transition dipole moment: 0 -> 34 7.598812e-04 -5.916519e-02 5.238242e-01 5.271555e-01 1.931426e-03 -1.503830e-01 1.331429e+00 1.339896e+00 < Transition dipole moment: 0 -> 35 3.882114e-02 7.293350e-01 2.204828e-02 7.307002e-01 9.867352e-02 1.853785e+00 5.604115e-02 1.857255e+00 < Transition dipole moment: 0 -> 36 6.161437e-03 -9.249359e-04 -1.946043e-03 6.527319e-03 1.566081e-02 -2.350953e-03 -4.946348e-03 1.659079e-02 < Transition dipole moment: 0 -> 37 8.278937e-03 1.554952e-03 -5.856182e-04 8.444029e-03 2.104296e-02 3.952295e-03 -1.488493e-03 2.146259e-02 < Transition dipole moment: 0 -> 38 -1.193448e-02 6.247596e-03 3.441483e-03 1.390353e-02 -3.033443e-02 1.587981e-02 8.747380e-03 3.533925e-02 < Transition dipole moment: 0 -> 39 -2.025361e-02 5.539421e-03 9.941805e-02 1.016112e-01 -5.147955e-02 1.407981e-02 2.526955e-01 2.582700e-01 < Transition dipole moment: 0 -> 40 -8.136619e-02 8.234408e-02 -5.054430e-03 1.158730e-01 -2.068123e-01 2.092978e-01 -1.284708e-02 2.945199e-01 < Transition dipole moment: 0 -> 41 -1.706292e-02 -2.696900e-02 -4.775249e-03 3.226876e-02 -4.336962e-02 -6.854837e-02 -1.213748e-02 8.201903e-02 < Transition dipole moment: 0 -> 42 8.339661e-01 -1.081240e-02 -7.327408e-04 8.340365e-01 2.119731e+00 -2.748238e-02 -1.862442e-03 2.119910e+00 < Transition dipole moment: 0 -> 43 7.419642e-01 -4.781177e-03 2.921555e-03 7.419854e-01 1.885885e+00 -1.215254e-02 7.425853e-03 1.885939e+00 < Transition dipole moment: 0 -> 44 -2.534637e-02 1.089563e-03 4.687493e-02 5.329996e-02 -6.442406e-02 2.769394e-03 1.191442e-01 1.354750e-01 < Transition dipole moment: 0 -> 45 -9.267851e-02 5.448268e-02 -4.154045e-03 1.075868e-01 -2.355653e-01 1.384812e-01 -1.055853e-02 2.734585e-01 < Transition dipole moment: 0 -> 46 9.900513e-03 -8.284270e-04 -2.570155e-03 1.026217e-02 2.516460e-02 -2.105652e-03 -6.532685e-03 2.608384e-02 < Transition dipole moment: 0 -> 47 4.873400e-02 5.880298e-04 -9.460858e-04 4.874673e-02 1.238695e-01 1.494623e-03 -2.404711e-03 1.239019e-01 < Transition dipole moment: 0 -> 48 7.957341e-01 -1.831051e-03 2.798948e-03 7.957411e-01 2.022555e+00 -4.654068e-03 7.114218e-03 2.022573e+00 < Transition dipole moment: 0 -> 49 -5.628017e-03 6.742993e-03 2.281331e-03 9.074525e-03 -1.430500e-02 1.713898e-02 5.798567e-03 2.306515e-02 < < < ********** DONE: AM1-CIS ********** < < < Energies: < | kind | [a.u.] | [eV] | < Core kinetic: 5.320576e-05 1.447814e-03 < Core repulsion: 2.193170e+01 5.967968e+02 < Electronic < (inc. core rep.): -1.216948e+01 -3.311509e+02 < Total: -1.216942e+01 -3.311495e+02 < Error: 2.292038e-07 6.237002e-06 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 6.951391e-05 3.778086e-02 -6.531342e-07 3.678517e-05 1.999277e-02 -3.456238e-07 < Atom coordinates: 1 C 2.822800e+00 -2.833940e-02 3.779285e-03 1.493761e+00 -1.499656e-02 1.999911e-03 < Atom coordinates: 2 H -6.615859e-01 1.967692e+00 1.881010e-03 -3.500962e-01 1.041258e+00 9.953874e-04 < Atom coordinates: 3 H -6.957354e-01 -9.836771e-01 -1.738652e+00 -3.681673e-01 -5.205395e-01 -9.200548e-01 < Atom coordinates: 4 H -6.993472e-01 -9.842684e-01 1.703900e+00 -3.700786e-01 -5.208524e-01 9.016649e-01 < Atom coordinates: 5 H 3.499752e+00 9.827628e-01 -1.702250e+00 1.851989e+00 5.200557e-01 -9.007919e-01 < Atom coordinates: 6 H 3.458373e+00 9.903258e-01 1.719826e+00 1.830092e+00 5.240578e-01 9.100927e-01 < Atom coordinates: 7 H 3.515049e+00 -1.965758e+00 -2.095472e-06 1.860084e+00 -1.040234e+00 -1.108876e-06 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.409688e+00 4.008515e-03 9.965584e-04 7.459748e-01 2.121215e-03 5.273560e-04 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04 < < | i-th | atom type | px[a.u.] | py[a.u.] | pz[a.u.] | | px[u] | py[u] | pz[u] | [u] = [(g/Mol)*(angst/fs)] < Atom momenta: 0 C 5.888177e-03 -1.156516e-03 -5.533470e-05 4.906246e-01 -9.636520e-02 -4.610691e-03 < Atom momenta: 1 C -6.198671e-03 5.498196e-04 -1.415916e-05 -5.164961e-01 4.581299e-02 -1.179793e-03 < Atom momenta: 2 H -1.291231e-03 2.119372e-03 -6.192131e-05 -1.075901e-01 1.765939e-01 -5.159512e-03 < Atom momenta: 3 H -9.037011e-04 -5.302386e-04 -7.351233e-04 -7.529971e-02 -4.418144e-02 -6.125318e-02 < Atom momenta: 4 H -1.054960e-03 -7.029756e-04 8.704090e-04 -8.790314e-02 -5.857452e-02 7.252568e-02 < Atom momenta: 5 H 1.196880e-03 7.472308e-04 -1.233160e-03 9.972848e-02 6.226203e-02 -1.027515e-01 < Atom momenta: 6 H 1.237361e-03 7.757676e-04 1.244178e-03 1.031015e-01 6.463982e-02 1.036695e-01 < Atom momenta: 7 H 1.126144e-03 -1.802459e-03 -1.488843e-05 9.383449e-02 -1.501876e-01 -1.240559e-03 < < Time in [fs]: 0.150000 < ========== DONE: MD step 3 < < ========== START: MD step 4 < ********** START: AM1-SCF ********** < | RMS density | DIIS error | DIIS on/off | damping on/off | < < < < AM1-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.235156e+00 -3.361057e+01 < Energy of MO: 1 occ -8.655277e-01 -2.355240e+01 < Energy of MO: 2 occ -5.570525e-01 -1.515829e+01 < Energy of MO: 3 occ -5.516479e-01 -1.501122e+01 < Energy of MO: 4 occ -4.786303e-01 -1.302430e+01 < Energy of MO: 5 occ -4.379350e-01 -1.191691e+01 < Energy of MO: 6 occ -4.317207e-01 -1.174781e+01 < Energy of MO: 7 unocc 1.524201e-01 4.147594e+00 < Energy of MO: 8 unocc 1.566002e-01 4.261341e+00 < Energy of MO: 9 unocc 1.686565e-01 4.589414e+00 < Energy of MO: 10 unocc 1.840647e-01 5.008695e+00 < Energy of MO: 11 unocc 1.860765e-01 5.063439e+00 < Energy of MO: 12 unocc 1.889766e-01 5.142356e+00 < Energy of MO: 13 unocc 1.950140e-01 5.306642e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.246039e+01 -3.390671e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.193084e+01 5.967733e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -1.958568e-02 -3.304924e-02 -1.353371e-02 4.073098e-02 -4.978185e-02 -8.400281e-02 -3.439925e-02 1.035278e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 8.049624e-03 -2.181451e-02 5.991446e-04 2.326002e-02 2.046011e-02 -5.544697e-02 1.522874e-03 5.912108e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -2.763531e-02 -1.123473e-02 -1.413285e-02 3.301010e-02 -7.024196e-02 -2.855584e-02 -3.592213e-02 8.390332e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.164434e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.148278e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 7.498486e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 6.944833e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 7.030753e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 7.042941e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 7.029924e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 7.580181e-02 < < ********** DONE: AM1-SCF ********** < < < ********** START: AM1-CIS ********** < ----------- START: Calculation of the CIS matrix ----------- < ----------- DONE: Calculation of the CIS matrix ----------- < < ====== START: Direct-CIS ===== < < ====== DONE: Direct-CIS ===== < < < | i-th | e[a.u.] | e[eV] | dominant eigenvector coefficients (occ. -> vir.) | < Excitation energies: 1 2.908702e-01 7.915043e+00 7.073907e-01 (6 -> 7) < Excitation energies: 2 3.075722e-01 8.369531e+00 6.083023e-01 (6 -> 11) < Excitation energies: 3 3.114245e-01 8.474359e+00 5.193729e-01 (5 -> 11) < Excitation energies: 4 3.126056e-01 8.506500e+00 6.439963e-01 (6 -> 12) < Excitation energies: 5 3.178457e-01 8.649092e+00 5.953217e-01 (5 -> 13) < Excitation energies: 6 3.182875e-01 8.661112e+00 7.451706e-01 (6 -> 8) < Excitation energies: 7 3.239730e-01 8.815826e+00 6.192891e-01 (6 -> 9) < Excitation energies: 8 3.257989e-01 8.865511e+00 7.510746e-01 (5 -> 9) < Excitation energies: 9 3.279934e-01 8.925227e+00 5.217862e-01 (4 -> 11) < Excitation energies: 10 3.316100e-01 9.023640e+00 5.454561e-01 (5 -> 13) < Excitation energies: 11 3.426212e-01 9.323272e+00 -4.962971e-01 (5 -> 8) < Excitation energies: 12 3.446593e-01 9.378732e+00 5.703317e-01 (5 -> 10) < Excitation energies: 13 3.471327e-01 9.446036e+00 -4.813267e-01 (4 -> 7) < Excitation energies: 14 3.617187e-01 9.842946e+00 6.484912e-01 (5 -> 12) < Excitation energies: 15 3.642442e-01 9.911667e+00 8.031659e-01 (6 -> 13) < Excitation energies: 16 3.679595e-01 1.001277e+01 8.149150e-01 (4 -> 7) < Excitation energies: 17 3.757523e-01 1.022482e+01 7.795173e-01 (4 -> 8) < Excitation energies: 18 3.784478e-01 1.029817e+01 8.942784e-01 (4 -> 10) < Excitation energies: 19 3.823045e-01 1.040312e+01 -7.325780e-01 (4 -> 12) < Excitation energies: 20 3.928029e-01 1.068880e+01 -7.035224e-01 (4 -> 9) < Excitation energies: 21 4.089323e-01 1.112770e+01 8.025914e-01 (4 -> 13) < Excitation energies: 22 4.275023e-01 1.163302e+01 7.173448e-01 (3 -> 9) < Excitation energies: 23 4.326191e-01 1.177226e+01 7.208710e-01 (2 -> 9) < Excitation energies: 24 4.606885e-01 1.253607e+01 9.191776e-01 (3 -> 7) < Excitation energies: 25 4.644058e-01 1.263723e+01 7.511534e-01 (3 -> 8) < Excitation energies: 26 4.662114e-01 1.268636e+01 7.813020e-01 (2 -> 7) < Excitation energies: 27 4.714134e-01 1.282791e+01 8.800006e-01 (2 -> 8) < Excitation energies: 28 4.831151e-01 1.314634e+01 8.564512e-01 (3 -> 10) < Excitation energies: 29 4.869844e-01 1.325163e+01 6.569486e-01 (3 -> 12) < Excitation energies: 30 4.897489e-01 1.332685e+01 7.113149e-01 (2 -> 10) < Excitation energies: 31 4.945751e-01 1.345818e+01 5.875754e-01 (3 -> 11) < Excitation energies: 32 4.948491e-01 1.346564e+01 6.749902e-01 (2 -> 12) < Excitation energies: 33 5.001914e-01 1.361101e+01 5.509139e-01 (2 -> 11) < Excitation energies: 34 5.061256e-01 1.377249e+01 9.109881e-01 (3 -> 13) < Excitation energies: 35 5.093227e-01 1.385949e+01 7.967578e-01 (2 -> 13) < Excitation energies: 36 7.534210e-01 2.050179e+01 9.839525e-01 (1 -> 7) < Excitation energies: 37 7.561722e-01 2.057666e+01 9.757601e-01 (1 -> 8) < Excitation energies: 38 7.648167e-01 2.081189e+01 8.694472e-01 (1 -> 9) < Excitation energies: 39 7.831753e-01 2.131146e+01 9.175991e-01 (1 -> 10) < Excitation energies: 40 7.867171e-01 2.140783e+01 -6.450461e-01 (1 -> 12) < Excitation energies: 41 7.886289e-01 2.145986e+01 5.916002e-01 (1 -> 12) < Excitation energies: 42 8.040884e-01 2.188053e+01 8.840635e-01 (1 -> 13) < Excitation energies: 43 1.073156e+00 2.920230e+01 7.694967e-01 (0 -> 9) < Excitation energies: 44 1.118141e+00 3.042641e+01 9.864994e-01 (0 -> 7) < Excitation energies: 45 1.122558e+00 3.054660e+01 9.489415e-01 (0 -> 8) < Excitation energies: 46 1.142561e+00 3.109091e+01 9.225644e-01 (0 -> 10) < Excitation energies: 47 1.147343e+00 3.122105e+01 -7.925679e-01 (0 -> 12) < Excitation energies: 48 1.151749e+00 3.134093e+01 6.447176e-01 (0 -> 11) < Excitation energies: 49 1.165839e+00 3.172435e+01 9.137710e-01 (0 -> 13) < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total dipole moment: 0 -1.958568e-02 -3.304924e-02 -1.353371e-02 4.073098e-02 -4.978185e-02 -8.400281e-02 -3.439925e-02 1.035278e-01 < Total dipole moment: 1 -1.755846e-02 -3.341626e-02 -2.191981e-02 4.365116e-02 -4.462917e-02 -8.493567e-02 -5.571462e-02 1.109502e-01 < Total dipole moment: 2 -3.225320e-02 -8.459850e-02 5.287938e-02 1.048494e-01 -8.197948e-02 -2.150280e-01 1.344060e-01 2.665007e-01 < Total dipole moment: 3 -5.256610e-02 -6.045033e-02 2.546607e-02 8.405925e-02 -1.336097e-01 -1.536495e-01 6.472831e-02 2.136574e-01 < Total dipole moment: 4 9.385194e-02 4.028684e-02 -1.039556e-02 1.026610e-01 2.385479e-01 1.023990e-01 -2.642288e-02 2.609383e-01 < Total dipole moment: 5 -1.618982e-02 -2.853810e-02 -2.952767e-02 4.414088e-02 -4.115044e-02 -7.253663e-02 -7.505188e-02 1.121949e-01 < Total dipole moment: 6 6.045444e-02 -1.701912e-02 -6.159823e-04 6.280740e-02 1.536599e-01 -4.325829e-02 -1.565671e-03 1.596405e-01 < Total dipole moment: 7 -9.047348e-03 -3.118647e-02 -1.320478e-02 3.505448e-02 -2.299607e-02 -7.926811e-02 -3.356322e-02 8.909962e-02 < Total dipole moment: 8 -2.667899e-02 -4.279994e-02 9.756199e-03 5.136912e-02 -6.781123e-02 -1.087866e-01 2.479779e-02 1.305673e-01 < Total dipole moment: 9 -4.113964e-02 -6.981887e-02 3.256876e-02 8.733767e-02 -1.045666e-01 -1.774619e-01 8.278156e-02 2.219903e-01 < Total dipole moment: 10 8.231956e-03 5.611084e-03 -2.290916e-02 2.498157e-02 2.092355e-02 1.426196e-02 -5.822929e-02 6.349684e-02 < Total dipole moment: 11 -3.885569e-02 -5.412821e-02 3.266345e-05 6.663054e-02 -9.876134e-02 -1.375802e-01 8.302223e-05 1.693580e-01 < Total dipole moment: 12 1.577437e-03 -2.897976e-02 -2.596215e-02 3.894031e-02 4.009447e-03 -7.365923e-02 -6.598921e-02 9.897643e-02 < Total dipole moment: 13 -1.220093e-02 -3.420801e-02 -2.536375e-03 3.640719e-02 -3.101167e-02 -8.694811e-02 -6.446823e-03 9.253788e-02 < Total dipole moment: 14 7.461905e-02 4.385510e-02 -3.619976e-02 9.381735e-02 1.896627e-01 1.114686e-01 -9.201064e-02 2.384600e-01 < Total dipole moment: 15 9.173124e-03 -1.343230e-02 -1.423589e-02 2.161559e-02 2.331576e-02 -3.414152e-02 -3.618404e-02 5.494135e-02 < Total dipole moment: 16 -6.675433e-02 -5.937636e-02 -7.337600e-03 8.964114e-02 -1.696726e-01 -1.509197e-01 -1.865032e-02 2.278451e-01 < Total dipole moment: 17 -2.581022e-02 -5.428801e-02 -5.645791e-05 6.011122e-02 -6.560306e-02 -1.379864e-01 -1.435017e-04 1.527875e-01 < Total dipole moment: 18 -4.888643e-02 -8.039455e-02 -1.301867e-01 1.606292e-01 -1.242569e-01 -2.043426e-01 -3.309017e-01 4.082788e-01 < Total dipole moment: 19 7.514146e-02 5.506711e-02 2.790921e-03 9.320094e-02 1.909906e-01 1.399667e-01 7.093814e-03 2.368932e-01 < Total dipole moment: 20 -2.984495e-02 -6.491484e-02 2.992243e-02 7.745973e-02 -7.585832e-02 -1.649971e-01 7.605526e-02 1.968830e-01 < Total dipole moment: 21 9.506148e-03 1.778561e-02 -1.798633e-02 2.702227e-02 2.416222e-02 4.520652e-02 -4.571670e-02 6.868376e-02 < Total dipole moment: 22 -1.048597e-01 -9.057648e-02 3.503128e-02 1.429225e-01 -2.665269e-01 -2.302225e-01 8.904065e-02 3.632729e-01 < Total dipole moment: 23 -2.621962e-02 -5.165534e-02 2.041928e-02 6.142222e-02 -6.664365e-02 -1.312948e-01 5.190066e-02 1.561198e-01 < Total dipole moment: 24 -1.355987e-01 -6.890586e-02 -4.650607e-02 1.590529e-01 -3.446575e-01 -1.751413e-01 -1.182067e-01 4.042723e-01 < Total dipole moment: 25 -5.986973e-02 -4.652929e-02 -2.322495e-02 7.930169e-02 -1.521737e-01 -1.182657e-01 -5.903195e-02 2.015648e-01 < Total dipole moment: 26 -7.218883e-02 -4.164671e-02 -4.580979e-02 9.510106e-02 -1.834857e-01 -1.058554e-01 -1.164369e-01 2.417228e-01 < Total dipole moment: 27 -7.110724e-03 -2.591619e-02 -2.243719e-02 3.500913e-02 -1.807366e-02 -6.587241e-02 -5.702965e-02 8.898434e-02 < Total dipole moment: 28 -9.563872e-02 -8.267054e-02 -1.203367e-01 1.745339e-01 -2.430894e-01 -2.101276e-01 -3.058653e-01 4.436211e-01 < Total dipole moment: 29 9.548252e-03 1.183825e-02 -3.546505e-02 3.858864e-02 2.426924e-02 3.008984e-02 -9.014318e-02 9.808256e-02 < Total dipole moment: 30 -1.153276e-02 -2.339289e-02 -7.908800e-02 8.327751e-02 -2.931336e-02 -5.945882e-02 -2.010217e-01 2.116704e-01 < Total dipole moment: 31 -8.270010e-02 -7.635528e-02 5.112084e-02 1.236235e-01 -2.102027e-01 -1.940758e-01 1.299362e-01 3.142197e-01 < Total dipole moment: 32 4.845929e-02 3.886592e-02 -1.510690e-03 6.213811e-02 1.231713e-01 9.878732e-02 -3.839792e-03 1.579394e-01 < Total dipole moment: 33 -2.814286e-02 -3.862179e-02 2.927137e-02 5.603995e-02 -7.153202e-02 -9.816683e-02 7.440040e-02 1.424394e-01 < Total dipole moment: 34 -9.791272e-02 -3.793912e-02 -4.361269e-03 1.050966e-01 -2.488694e-01 -9.643163e-02 -1.108524e-02 2.671290e-01 < Total dipole moment: 35 3.930855e-05 1.932643e-02 -1.337968e-02 2.350592e-02 9.991238e-05 4.912290e-02 -3.400776e-02 5.974610e-02 < Total dipole moment: 36 -6.581640e-02 -5.872360e-02 -4.466793e-02 9.887105e-02 -1.672886e-01 -1.492605e-01 -1.135346e-01 2.513052e-01 < Total dipole moment: 37 7.460376e-03 -5.900488e-02 -1.892921e-02 6.241432e-02 1.896239e-02 -1.499755e-01 -4.811326e-02 1.586414e-01 < Total dipole moment: 38 5.612139e-03 -6.622264e-02 1.271950e-02 6.766624e-02 1.426464e-02 -1.683212e-01 3.232976e-02 1.719905e-01 < Total dipole moment: 39 -2.169871e-02 -8.435728e-02 -1.431123e-01 1.675354e-01 -5.515264e-02 -2.144149e-01 -3.637552e-01 4.258326e-01 < Total dipole moment: 40 4.511096e-02 -1.258695e-02 3.757737e-02 6.004572e-02 1.146606e-01 -3.199283e-02 9.551216e-02 1.526210e-01 < Total dipole moment: 41 3.501962e-02 -2.994660e-02 4.317276e-02 6.314317e-02 8.901102e-02 -7.611668e-02 1.097342e-01 1.604940e-01 < Total dipole moment: 42 1.955006e-02 3.315744e-03 -1.526782e-02 2.502609e-02 4.969130e-02 8.427782e-03 -3.880692e-02 6.360998e-02 < Total dipole moment: 43 -6.188952e-02 -9.191581e-02 1.449207e-02 1.117535e-01 -1.573075e-01 -2.336267e-01 3.683517e-02 2.840492e-01 < Total dipole moment: 44 -1.231183e-01 -7.692594e-02 -5.342617e-02 1.546934e-01 -3.129354e-01 -1.955263e-01 -1.357958e-01 3.931916e-01 < Total dipole moment: 45 -4.721564e-02 -7.592090e-02 -2.884153e-02 9.394218e-02 -1.200102e-01 -1.929717e-01 -7.330787e-02 2.387773e-01 < Total dipole moment: 46 -8.045209e-02 -1.050508e-01 -1.515510e-01 2.011863e-01 -2.044889e-01 -2.670126e-01 -3.852043e-01 5.113646e-01 < Total dipole moment: 47 6.138559e-02 3.825314e-02 2.155077e-03 7.236117e-02 1.560266e-01 9.722981e-02 5.477659e-03 1.839238e-01 < Total dipole moment: 48 -7.232067e-02 -9.925117e-02 4.682572e-02 1.314295e-01 -1.838208e-01 -2.522713e-01 1.190191e-01 3.340606e-01 < Total dipole moment: 49 -4.946753e-02 -2.329704e-02 -2.309967e-02 5.935809e-02 -1.257339e-01 -5.921518e-02 -5.871351e-02 1.508733e-01 < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic dipole moment: 0 8.049624e-03 -2.181451e-02 5.991446e-04 2.326002e-02 2.046011e-02 -5.544697e-02 1.522874e-03 5.912108e-02 < Electronic dipole moment: 1 1.007684e-02 -2.218153e-02 -7.786963e-03 2.557733e-02 2.561279e-02 -5.637984e-02 -1.979249e-02 6.501110e-02 < Electronic dipole moment: 2 -4.617895e-03 -7.336377e-02 6.701223e-02 9.946963e-02 -1.173752e-02 -1.864722e-01 1.703281e-01 2.528266e-01 < Electronic dipole moment: 3 -2.493079e-02 -4.921561e-02 3.959892e-02 6.791019e-02 -6.336776e-02 -1.250936e-01 1.006504e-01 1.726105e-01 < Electronic dipole moment: 4 1.214872e-01 5.152157e-02 3.737290e-03 1.320136e-01 3.087898e-01 1.309548e-01 9.499245e-03 3.355452e-01 < Electronic dipole moment: 5 1.144548e-02 -1.730337e-02 -1.539483e-02 2.583421e-02 2.909152e-02 -4.398079e-02 -3.912975e-02 6.566402e-02 < Electronic dipole moment: 6 8.808975e-02 -5.784388e-03 1.351687e-02 8.930828e-02 2.239018e-01 -1.470245e-02 3.435646e-02 2.269990e-01 < Electronic dipole moment: 7 1.858796e-02 -1.995174e-02 9.280649e-04 2.728453e-02 4.724589e-02 -5.071227e-02 2.358906e-03 6.935036e-02 < Electronic dipole moment: 8 9.563215e-04 -3.156521e-02 2.388905e-02 3.959752e-02 2.430727e-03 -8.023078e-02 6.071992e-02 1.006469e-01 < Electronic dipole moment: 9 -1.350433e-02 -5.858414e-02 4.670161e-02 7.612824e-02 -3.432460e-02 -1.489061e-01 1.187037e-01 1.934987e-01 < Electronic dipole moment: 10 3.586726e-02 1.684581e-02 -8.776312e-03 4.058652e-02 9.116551e-02 4.281779e-02 -2.230716e-02 1.031607e-01 < Electronic dipole moment: 11 -1.122039e-02 -4.289348e-02 1.416551e-02 4.654471e-02 -2.851938e-02 -1.090244e-01 3.600515e-02 1.183049e-01 < Electronic dipole moment: 12 2.921274e-02 -1.774504e-02 -1.182930e-02 3.616909e-02 7.425141e-02 -4.510339e-02 -3.006708e-02 9.193267e-02 < Electronic dipole moment: 13 1.543438e-02 -2.297328e-02 1.159647e-02 3.000783e-02 3.923029e-02 -5.839227e-02 2.947531e-02 7.627232e-02 < Electronic dipole moment: 14 1.022544e-01 5.508983e-02 -2.206691e-02 1.182277e-01 2.599047e-01 1.400244e-01 -5.608851e-02 3.005049e-01 < Electronic dipole moment: 15 3.680843e-02 -2.197575e-03 -1.030429e-04 3.687412e-02 9.355772e-02 -5.585679e-03 -2.619090e-04 9.372468e-02 < Electronic dipole moment: 16 -3.911902e-02 -4.814163e-02 6.795250e-03 6.240265e-02 -9.943066e-02 -1.223638e-01 1.727181e-02 1.586117e-01 < Electronic dipole moment: 17 1.825084e-03 -4.305328e-02 1.407639e-02 4.533278e-02 4.638903e-03 -1.094306e-01 3.577863e-02 1.152245e-01 < Electronic dipole moment: 18 -2.125113e-02 -6.915982e-02 -1.160539e-01 1.367596e-01 -5.401499e-02 -1.757868e-01 -2.949795e-01 3.476083e-01 < Electronic dipole moment: 19 1.027768e-01 6.630184e-02 1.692377e-02 1.234723e-01 2.612325e-01 1.685225e-01 4.301594e-02 3.138354e-01 < Electronic dipole moment: 20 -2.209646e-03 -5.368011e-02 4.405528e-02 6.947881e-02 -5.616360e-03 -1.364413e-01 1.119774e-01 1.765976e-01 < Electronic dipole moment: 21 3.714146e-02 2.902034e-02 -3.853479e-03 4.729183e-02 9.440418e-02 7.376236e-02 -9.794568e-03 1.202039e-01 < Electronic dipole moment: 22 -7.722442e-02 -7.934175e-02 4.916413e-02 1.211439e-01 -1.962849e-01 -2.016666e-01 1.249628e-01 3.079170e-01 < Electronic dipole moment: 23 1.415683e-03 -4.042061e-02 3.455213e-02 5.319473e-02 3.598309e-03 -1.027390e-01 8.782278e-02 1.352076e-01 < Electronic dipole moment: 24 -1.079634e-01 -5.767113e-02 -3.237322e-02 1.266099e-01 -2.744156e-01 -1.465854e-01 -8.228454e-02 3.218104e-01 < Electronic dipole moment: 25 -3.223443e-02 -3.529456e-02 -9.092102e-03 4.865625e-02 -8.193176e-02 -8.970984e-02 -2.310982e-02 1.236719e-01 < Electronic dipole moment: 26 -4.455352e-02 -3.041198e-02 -3.167694e-02 6.255664e-02 -1.132438e-01 -7.729956e-02 -8.051477e-02 1.590032e-01 < Electronic dipole moment: 27 2.052458e-02 -1.468146e-02 -8.304337e-03 2.656626e-02 5.216830e-02 -3.731657e-02 -2.110752e-02 6.752470e-02 < Electronic dipole moment: 28 -6.800341e-02 -7.143582e-02 -1.062038e-01 1.449372e-01 -1.728475e-01 -1.815718e-01 -2.699432e-01 3.683937e-01 < Electronic dipole moment: 29 3.718356e-02 2.307298e-02 -2.133220e-02 4.868308e-02 9.451120e-02 5.864568e-02 -5.422105e-02 1.237401e-01 < Electronic dipole moment: 30 1.610255e-02 -1.215816e-02 -6.495515e-02 6.801680e-02 4.092860e-02 -3.090298e-02 -1.650996e-01 1.728815e-01 < Electronic dipole moment: 31 -5.506479e-02 -6.512056e-02 6.525369e-02 1.073818e-01 -1.399608e-01 -1.655200e-01 1.658584e-01 2.729375e-01 < Electronic dipole moment: 32 7.609460e-02 5.010064e-02 1.262216e-02 9.197707e-02 1.934132e-01 1.273432e-01 3.208234e-02 2.337824e-01 < Electronic dipole moment: 33 -5.075500e-04 -2.738707e-02 4.340422e-02 5.132480e-02 -1.290064e-03 -6.961099e-02 1.103225e-01 1.304546e-01 < Electronic dipole moment: 34 -7.027741e-02 -2.670439e-02 9.771581e-03 7.581242e-02 -1.786274e-01 -6.787579e-02 2.483689e-02 1.926960e-01 < Electronic dipole moment: 35 2.767462e-02 3.056116e-02 7.531698e-04 4.123634e-02 7.034187e-02 7.767874e-02 1.914367e-03 1.048124e-01 < Electronic dipole moment: 36 -3.818110e-02 -4.748887e-02 -3.053508e-02 6.815703e-02 -9.704669e-02 -1.207047e-01 -7.761244e-02 1.732379e-01 < Electronic dipole moment: 37 3.509568e-02 -4.777015e-02 -4.796360e-03 5.947015e-02 8.920435e-02 -1.214196e-01 -1.219113e-02 1.511581e-01 < Electronic dipole moment: 38 3.324745e-02 -5.498791e-02 2.685235e-02 6.964274e-02 8.450660e-02 -1.397653e-01 6.825189e-02 1.770142e-01 < Electronic dipole moment: 39 5.936595e-03 -7.312256e-02 -1.289794e-01 1.483841e-01 1.508932e-02 -1.858590e-01 -3.278331e-01 3.771548e-01 < Electronic dipole moment: 40 7.274627e-02 -1.352217e-03 5.171022e-02 8.926250e-02 1.849026e-01 -3.436994e-03 1.314343e-01 2.268827e-01 < Electronic dipole moment: 41 6.265493e-02 -1.871187e-02 5.730561e-02 8.694658e-02 1.592530e-01 -4.756085e-02 1.456564e-01 2.209962e-01 < Electronic dipole moment: 42 4.718536e-02 1.455047e-02 -1.134966e-03 4.939092e-02 1.199333e-01 3.698362e-02 -2.884795e-03 1.255392e-01 < Electronic dipole moment: 43 -3.425421e-02 -8.068108e-02 2.862492e-02 9.220723e-02 -8.706553e-02 -2.050709e-01 7.275730e-02 2.343675e-01 < Electronic dipole moment: 44 -9.548294e-02 -6.569121e-02 -3.929332e-02 1.223777e-01 -2.426935e-01 -1.669704e-01 -9.987368e-02 3.110531e-01 < Electronic dipole moment: 45 -1.958033e-02 -6.468617e-02 -1.470868e-02 6.916672e-02 -4.976825e-02 -1.644159e-01 -3.738574e-02 1.758043e-01 < Electronic dipole moment: 46 -5.281679e-02 -9.381607e-02 -1.374181e-01 1.745704e-01 -1.342469e-01 -2.384567e-01 -3.492821e-01 4.437137e-01 < Electronic dipole moment: 47 8.902090e-02 4.948787e-02 1.628793e-02 1.031459e-01 2.262686e-01 1.257856e-01 4.139979e-02 2.621707e-01 < Electronic dipole moment: 48 -4.468536e-02 -8.801644e-02 6.095857e-02 1.160156e-01 -1.135789e-01 -2.237155e-01 1.549413e-01 2.948823e-01 < Electronic dipole moment: 49 -2.183222e-02 -1.206231e-02 -8.966816e-03 2.650564e-02 -5.549199e-02 -3.065934e-02 -2.279138e-02 6.737064e-02 < < | from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Transition dipole moment: 0 -> 1 -6.412718e-01 -2.924594e-01 -6.161449e-02 7.075015e-01 -1.629951e+00 -7.433578e-01 -1.566085e-01 1.798290e+00 < Transition dipole moment: 0 -> 2 7.644817e-02 1.175539e-01 1.421714e+00 1.428613e+00 1.943119e-01 2.987924e-01 3.613638e+00 3.631173e+00 < Transition dipole moment: 0 -> 3 3.081372e-01 1.279501e+00 -1.738829e-01 1.327519e+00 7.832067e-01 3.252167e+00 -4.419663e-01 3.374217e+00 < Transition dipole moment: 0 -> 4 9.461194e-02 2.224877e-01 1.506548e-01 2.848668e-01 2.404796e-01 5.655076e-01 3.829263e-01 7.240593e-01 < Transition dipole moment: 0 -> 5 9.085285e-04 6.548698e-02 -8.591167e-02 1.080286e-01 2.309250e-03 1.664513e-01 -2.183657e-01 2.745814e-01 < Transition dipole moment: 0 -> 6 4.871658e-02 1.508401e-02 -9.593749e-01 9.607294e-01 1.238252e-01 3.833974e-02 -2.438488e+00 2.441931e+00 < Transition dipole moment: 0 -> 7 2.364137e-01 -3.729624e-01 -6.151756e-01 7.572538e-01 6.009037e-01 -9.479760e-01 -1.563621e+00 1.924748e+00 < Transition dipole moment: 0 -> 8 9.356438e-01 -1.051613e+00 1.474227e-01 1.415292e+00 2.378170e+00 -2.672933e+00 3.747113e-01 3.597314e+00 < Transition dipole moment: 0 -> 9 1.439606e+00 3.166479e-01 -4.606389e-02 1.474738e+00 3.659114e+00 8.048388e-01 -1.170827e-01 3.748412e+00 < Transition dipole moment: 0 -> 10 2.810612e-04 -6.824413e-02 3.367232e-03 6.832773e-02 7.143865e-04 -1.734593e-01 8.558652e-03 1.736718e-01 < Transition dipole moment: 0 -> 11 -5.477622e-02 4.931699e-01 -4.938492e-02 4.986540e-01 -1.392273e-01 1.253513e+00 -1.255240e-01 1.267452e+00 < Transition dipole moment: 0 -> 12 1.551811e-02 -1.255270e-01 -1.752633e-02 1.276911e-01 3.944310e-02 -3.190580e-01 -4.454748e-02 3.245585e-01 < Transition dipole moment: 0 -> 13 -2.113853e-02 4.819660e-02 2.429124e-01 2.485482e-01 -5.372881e-02 1.225036e-01 6.174219e-01 6.317466e-01 < Transition dipole moment: 0 -> 14 4.067104e-03 3.026150e-02 -9.767974e-03 3.205796e-02 1.033755e-02 7.691707e-02 -2.482772e-02 8.148323e-02 < Transition dipole moment: 0 -> 15 -3.353517e-03 9.154147e-03 1.708040e-02 1.966684e-02 -8.523792e-03 2.326753e-02 4.341405e-02 4.998813e-02 < Transition dipole moment: 0 -> 16 -2.233748e-02 -1.480069e-02 -3.098509e-01 3.110074e-01 -5.677622e-02 -3.761960e-02 -7.875627e-01 7.905022e-01 < Transition dipole moment: 0 -> 17 -6.810786e-02 -3.481791e-01 3.087464e-02 3.561188e-01 -1.731129e-01 -8.849832e-01 7.847554e-02 9.051639e-01 < Transition dipole moment: 0 -> 18 -9.408873e-03 -4.955148e-02 -1.463416e-02 5.251700e-02 -2.391498e-02 -1.259473e-01 -3.719633e-02 1.334849e-01 < Transition dipole moment: 0 -> 19 2.302119e-03 5.750141e-03 -7.769237e-03 9.936041e-03 5.851405e-03 1.461540e-02 -1.974743e-02 2.525490e-02 < Transition dipole moment: 0 -> 20 1.047971e-01 -8.620384e-02 -2.219359e-02 1.374994e-01 2.663676e-01 -2.191083e-01 -5.641048e-02 3.494886e-01 < Transition dipole moment: 0 -> 21 4.055801e-03 4.593664e-03 3.261813e-04 6.136584e-03 1.030882e-02 1.167593e-02 8.290703e-04 1.559764e-02 < Transition dipole moment: 0 -> 22 -6.756595e-03 -1.087171e-03 -5.919077e-03 9.048149e-03 -1.717356e-02 -2.763314e-03 -1.504480e-02 2.299810e-02 < Transition dipole moment: 0 -> 23 -1.144862e-02 8.378419e-04 -1.294928e-03 1.155204e-02 -2.909949e-02 2.129582e-03 -3.291380e-03 2.936237e-02 < Transition dipole moment: 0 -> 24 -2.567911e-03 -3.632693e-04 1.181286e-02 1.209421e-02 -6.526980e-03 -9.233385e-04 3.002530e-02 3.074041e-02 < Transition dipole moment: 0 -> 25 -1.900531e-03 1.860541e-02 -2.411896e-02 3.052045e-02 -4.830668e-03 4.729025e-02 -6.130430e-02 7.757525e-02 < Transition dipole moment: 0 -> 26 -2.007633e-03 -3.948455e-04 1.214464e-02 1.231579e-02 -5.102895e-03 -1.003597e-03 3.086859e-02 3.130362e-02 < Transition dipole moment: 0 -> 27 2.833381e-03 1.874834e-02 -6.928585e-03 2.018746e-02 7.201738e-03 4.765354e-02 -1.761071e-02 5.131142e-02 < Transition dipole moment: 0 -> 28 2.006440e-01 -3.608747e-01 -9.237253e-02 4.231090e-01 5.099863e-01 -9.172522e-01 -2.347876e-01 1.075436e+00 < Transition dipole moment: 0 -> 29 2.018848e-02 -3.100897e-02 2.142349e-01 2.174068e-01 5.131400e-02 -7.881695e-02 5.445310e-01 5.525932e-01 < Transition dipole moment: 0 -> 30 -1.127278e-02 8.496221e-03 -7.082514e-01 7.083920e-01 -2.865256e-02 2.159524e-02 -1.800196e+00 1.800553e+00 < Transition dipole moment: 0 -> 31 -1.563806e-02 5.376928e-03 4.703576e-02 4.985803e-02 -3.974798e-02 1.366679e-02 1.195530e-01 1.267265e-01 < Transition dipole moment: 0 -> 32 -1.150404e-01 -3.523545e-01 -2.353114e-02 3.714051e-01 -2.924036e-01 -8.955960e-01 -5.981020e-02 9.440177e-01 < Transition dipole moment: 0 -> 33 -2.611840e-02 -6.928286e-02 4.288149e-02 8.556347e-02 -6.638635e-02 -1.760995e-01 1.089939e-01 2.174807e-01 < Transition dipole moment: 0 -> 34 7.550858e-04 -5.923227e-02 5.238383e-01 5.271770e-01 1.919237e-03 -1.505535e-01 1.331464e+00 1.339951e+00 < Transition dipole moment: 0 -> 35 3.878522e-02 7.292519e-01 2.209376e-02 7.306167e-01 9.858220e-02 1.853574e+00 5.615675e-02 1.857043e+00 < Transition dipole moment: 0 -> 36 6.153017e-03 -9.256690e-04 -1.940015e-03 6.517679e-03 1.563941e-02 -2.352816e-03 -4.931026e-03 1.656629e-02 < Transition dipole moment: 0 -> 37 8.269066e-03 1.551628e-03 -5.895708e-04 8.434014e-03 2.101787e-02 3.943845e-03 -1.498540e-03 2.143713e-02 < Transition dipole moment: 0 -> 38 -1.191710e-02 6.244511e-03 3.438578e-03 1.388650e-02 -3.029025e-02 1.587197e-02 8.739996e-03 3.529598e-02 < Transition dipole moment: 0 -> 39 -2.023863e-02 5.534107e-03 9.937819e-02 1.015690e-01 -5.144148e-02 1.406630e-02 2.525942e-01 2.581626e-01 < Transition dipole moment: 0 -> 40 -8.125664e-02 8.227767e-02 -5.056852e-03 1.157490e-01 -2.065338e-01 2.091290e-01 -1.285324e-02 2.942046e-01 < Transition dipole moment: 0 -> 41 -1.691464e-02 -2.704793e-02 -4.775034e-03 3.225673e-02 -4.299274e-02 -6.874900e-02 -1.213693e-02 8.198845e-02 < Transition dipole moment: 0 -> 42 8.338886e-01 -1.080160e-02 -7.306137e-04 8.339589e-01 2.119534e+00 -2.745492e-02 -1.857035e-03 2.119712e+00 < Transition dipole moment: 0 -> 43 7.419416e-01 -4.777302e-03 2.922264e-03 7.419628e-01 1.885828e+00 -1.214269e-02 7.427655e-03 1.885882e+00 < Transition dipole moment: 0 -> 44 -2.532978e-02 1.086875e-03 4.686702e-02 5.328505e-02 -6.438188e-02 2.762560e-03 1.191241e-01 1.354371e-01 < Transition dipole moment: 0 -> 45 -9.257825e-02 5.446452e-02 -4.151305e-03 1.074912e-01 -2.353105e-01 1.384350e-01 -1.055157e-02 2.732153e-01 < Transition dipole moment: 0 -> 46 9.883364e-03 -8.290446e-04 -2.572477e-03 1.024626e-02 2.512101e-02 -2.107222e-03 -6.538585e-03 2.604340e-02 < Transition dipole moment: 0 -> 47 4.856761e-02 5.902561e-04 -9.460446e-04 4.858041e-02 1.234466e-01 1.500282e-03 -2.404606e-03 1.234791e-01 < Transition dipole moment: 0 -> 48 7.956787e-01 -1.834571e-03 2.799030e-03 7.956858e-01 2.022414e+00 -4.663014e-03 7.114427e-03 2.022432e+00 < Transition dipole moment: 0 -> 49 -5.624017e-03 6.735477e-03 2.278310e-03 9.065700e-03 -1.429483e-02 1.711988e-02 5.790888e-03 2.304272e-02 < < < ********** DONE: AM1-CIS ********** < < < Energies: < | kind | [a.u.] | [eV] | < Core kinetic: 9.442514e-05 2.569459e-03 < Core repulsion: 2.193084e+01 5.967733e+02 < Electronic < (inc. core rep.): -1.216952e+01 -3.311521e+02 < Total: -1.216942e+01 -3.311495e+02 < Error: 3.309167e-07 9.004774e-06 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 1.235586e-04 3.777025e-02 -1.161070e-06 6.538441e-05 1.998716e-02 -6.144120e-07 < Atom coordinates: 1 C 2.822743e+00 -2.833435e-02 3.779155e-03 1.493731e+00 -1.499389e-02 1.999843e-03 < Atom coordinates: 2 H -6.617272e-01 1.967924e+00 1.874236e-03 -3.501709e-01 1.041381e+00 9.918027e-04 < Atom coordinates: 3 H -6.958343e-01 -9.837351e-01 -1.738732e+00 -3.682196e-01 -5.205702e-01 -9.200973e-01 < Atom coordinates: 4 H -6.994626e-01 -9.843453e-01 1.703995e+00 -3.701397e-01 -5.208931e-01 9.017152e-01 < Atom coordinates: 5 H 3.499883e+00 9.828446e-01 -1.702385e+00 1.852058e+00 5.200989e-01 -9.008633e-01 < Atom coordinates: 6 H 3.458508e+00 9.904106e-01 1.719962e+00 1.830164e+00 5.241027e-01 9.101647e-01 < Atom coordinates: 7 H 3.515172e+00 -1.965955e+00 -3.724353e-06 1.860149e+00 -1.040339e+00 -1.970842e-06 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.409688e+00 4.008516e-03 9.965585e-04 7.459748e-01 2.121215e-03 5.273560e-04 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04 < < | i-th | atom type | px[a.u.] | py[a.u.] | pz[a.u.] | | px[u] | py[u] | pz[u] | [u] = [(g/Mol)*(angst/fs)] < Atom momenta: 0 C 7.848173e-03 -1.540683e-03 -7.377321e-05 6.539387e-01 -1.283754e-01 -6.147056e-03 < Atom momenta: 1 C -8.262005e-03 7.326105e-04 -1.881970e-05 -6.884207e-01 6.104381e-02 -1.568127e-03 < Atom momenta: 2 H -1.720298e-03 2.822437e-03 -8.250221e-05 -1.433416e-01 2.351759e-01 -6.874388e-03 < Atom momenta: 3 H -1.204286e-03 -7.060794e-04 -9.787776e-04 -1.003455e-01 -5.883314e-02 -8.155536e-02 < Atom momenta: 4 H -1.405845e-03 -9.362377e-04 1.159048e-03 -1.171402e-01 -7.801078e-02 9.657616e-02 < Atom momenta: 5 H 1.594938e-03 9.951419e-04 -1.642233e-03 1.328961e-01 8.291889e-02 -1.368369e-01 < Atom momenta: 6 H 1.648950e-03 1.033167e-03 1.656899e-03 1.373966e-01 8.608725e-02 1.380590e-01 < Atom momenta: 7 H 1.500373e-03 -2.400356e-03 -1.984143e-05 1.250166e-01 -2.000065e-01 -1.653261e-03 < < Time in [fs]: 0.200000 < ========== DONE: MD step 4 < < ========== START: MD step 5 < ********** START: AM1-SCF ********** < | RMS density | DIIS error | DIIS on/off | damping on/off | < < < < AM1-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.235090e+00 -3.360877e+01 < Energy of MO: 1 occ -8.654580e-01 -2.355050e+01 < Energy of MO: 2 occ -5.570212e-01 -1.515744e+01 < Energy of MO: 3 occ -5.516216e-01 -1.501051e+01 < Energy of MO: 4 occ -4.786421e-01 -1.302462e+01 < Energy of MO: 5 occ -4.378995e-01 -1.191595e+01 < Energy of MO: 6 occ -4.316896e-01 -1.174697e+01 < Energy of MO: 7 unocc 1.523929e-01 4.146856e+00 < Energy of MO: 8 unocc 1.565712e-01 4.260554e+00 < Energy of MO: 9 unocc 1.686634e-01 4.589603e+00 < Energy of MO: 10 unocc 1.840497e-01 5.008288e+00 < Energy of MO: 11 unocc 1.860559e-01 5.062878e+00 < Energy of MO: 12 unocc 1.889547e-01 5.141759e+00 < Energy of MO: 13 unocc 1.949795e-01 5.305703e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.246041e+01 -3.390676e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.192973e+01 5.967431e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -1.949768e-02 -3.296847e-02 -1.350578e-02 4.061386e-02 -4.955818e-02 -8.379751e-02 -3.432827e-02 1.032302e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 8.108615e-03 -2.179037e-02 6.205835e-04 2.325844e-02 2.061005e-02 -5.538560e-02 1.577366e-03 5.911706e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -2.760630e-02 -1.117810e-02 -1.412636e-02 3.296380e-02 -7.016823e-02 -2.841191e-02 -3.590563e-02 8.378563e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.164438e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.148313e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 7.498775e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 6.944687e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 7.030773e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 7.042966e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 7.029948e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 7.580354e-02 < < ********** DONE: AM1-SCF ********** < < < ********** START: AM1-CIS ********** < ----------- START: Calculation of the CIS matrix ----------- < ----------- DONE: Calculation of the CIS matrix ----------- < < ====== START: Direct-CIS ===== < < ====== DONE: Direct-CIS ===== < < < | i-th | e[a.u.] | e[eV] | dominant eigenvector coefficients (occ. -> vir.) | < Excitation energies: 1 2.908375e-01 7.914153e+00 7.073890e-01 (6 -> 7) < Excitation energies: 2 3.075503e-01 8.368938e+00 6.088301e-01 (6 -> 11) < Excitation energies: 3 3.113991e-01 8.473668e+00 5.197035e-01 (5 -> 11) < Excitation energies: 4 3.125777e-01 8.505740e+00 6.444865e-01 (6 -> 12) < Excitation energies: 5 3.178134e-01 8.648211e+00 5.959760e-01 (5 -> 13) < Excitation energies: 6 3.182606e-01 8.660380e+00 7.452389e-01 (6 -> 8) < Excitation energies: 7 3.239348e-01 8.814786e+00 6.212364e-01 (6 -> 9) < Excitation energies: 8 3.257845e-01 8.865119e+00 7.556661e-01 (5 -> 9) < Excitation energies: 9 3.280027e-01 8.925478e+00 5.253076e-01 (4 -> 11) < Excitation energies: 10 3.315917e-01 9.023140e+00 5.451033e-01 (5 -> 13) < Excitation energies: 11 3.425827e-01 9.322223e+00 -4.961853e-01 (5 -> 8) < Excitation energies: 12 3.446193e-01 9.377642e+00 5.699626e-01 (5 -> 10) < Excitation energies: 13 3.470828e-01 9.444679e+00 -4.805236e-01 (4 -> 7) < Excitation energies: 14 3.616797e-01 9.841883e+00 6.490335e-01 (5 -> 12) < Excitation energies: 15 3.641969e-01 9.910382e+00 8.030976e-01 (6 -> 13) < Excitation energies: 16 3.679465e-01 1.001241e+01 8.154128e-01 (4 -> 7) < Excitation energies: 17 3.757319e-01 1.022427e+01 7.801479e-01 (4 -> 8) < Excitation energies: 18 3.784473e-01 1.029816e+01 8.941314e-01 (4 -> 10) < Excitation energies: 19 3.823009e-01 1.040302e+01 -7.332329e-01 (4 -> 12) < Excitation energies: 20 3.927913e-01 1.068848e+01 -7.048440e-01 (4 -> 9) < Excitation energies: 21 4.089166e-01 1.112728e+01 8.025219e-01 (4 -> 13) < Excitation energies: 22 4.274976e-01 1.163290e+01 7.167785e-01 (3 -> 9) < Excitation energies: 23 4.326111e-01 1.177204e+01 7.202800e-01 (2 -> 9) < Excitation energies: 24 4.606432e-01 1.253484e+01 9.192221e-01 (3 -> 7) < Excitation energies: 25 4.643536e-01 1.263580e+01 7.515164e-01 (3 -> 8) < Excitation energies: 26 4.661597e-01 1.268495e+01 7.814203e-01 (2 -> 7) < Excitation energies: 27 4.713580e-01 1.282641e+01 8.803389e-01 (2 -> 8) < Excitation energies: 28 4.830790e-01 1.314535e+01 8.561978e-01 (3 -> 10) < Excitation energies: 29 4.869424e-01 1.325048e+01 6.573842e-01 (3 -> 12) < Excitation energies: 30 4.897069e-01 1.332571e+01 7.109114e-01 (2 -> 10) < Excitation energies: 31 4.945204e-01 1.345669e+01 5.877607e-01 (3 -> 11) < Excitation energies: 32 4.948033e-01 1.346439e+01 6.757919e-01 (2 -> 12) < Excitation energies: 33 5.001317e-01 1.360939e+01 5.508034e-01 (2 -> 11) < Excitation energies: 34 5.060720e-01 1.377103e+01 9.109286e-01 (3 -> 13) < Excitation energies: 35 5.092672e-01 1.385798e+01 7.965147e-01 (2 -> 13) < Excitation energies: 36 7.533355e-01 2.049947e+01 9.839568e-01 (1 -> 7) < Excitation energies: 37 7.560862e-01 2.057432e+01 9.758149e-01 (1 -> 8) < Excitation energies: 38 7.647688e-01 2.081059e+01 8.686310e-01 (1 -> 9) < Excitation energies: 39 7.831015e-01 2.130945e+01 9.173392e-01 (1 -> 10) < Excitation energies: 40 7.866409e-01 2.140576e+01 -6.452024e-01 (1 -> 12) < Excitation energies: 41 7.885394e-01 2.145742e+01 5.911968e-01 (1 -> 12) < Excitation energies: 42 8.040041e-01 2.187824e+01 8.839392e-01 (1 -> 13) < Excitation energies: 43 1.073101e+00 2.920080e+01 7.689542e-01 (0 -> 9) < Excitation energies: 44 1.118054e+00 3.042405e+01 9.865292e-01 (0 -> 7) < Excitation energies: 45 1.122467e+00 3.054413e+01 9.492926e-01 (0 -> 8) < Excitation energies: 46 1.142483e+00 3.108878e+01 9.222801e-01 (0 -> 10) < Excitation energies: 47 1.147262e+00 3.121883e+01 -7.932912e-01 (0 -> 12) < Excitation energies: 48 1.151655e+00 3.133837e+01 6.445776e-01 (0 -> 11) < Excitation energies: 49 1.165748e+00 3.172186e+01 9.136263e-01 (0 -> 13) < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total dipole moment: 0 -1.949768e-02 -3.296847e-02 -1.350578e-02 4.061386e-02 -4.955818e-02 -8.379751e-02 -3.432827e-02 1.032302e-01 < Total dipole moment: 1 -1.743712e-02 -3.332889e-02 -2.189616e-02 4.352367e-02 -4.432075e-02 -8.471360e-02 -5.565450e-02 1.106262e-01 < Total dipole moment: 2 -3.221536e-02 -8.449440e-02 5.303009e-02 1.048300e-01 -8.188329e-02 -2.147634e-01 1.347891e-01 2.664513e-01 < Total dipole moment: 3 -5.246910e-02 -6.038649e-02 2.552577e-02 8.397082e-02 -1.333632e-01 -1.534872e-01 6.488004e-02 2.134326e-01 < Total dipole moment: 4 9.373865e-02 4.029126e-02 -1.029910e-02 1.025495e-01 2.382599e-01 1.024102e-01 -2.617771e-02 2.606548e-01 < Total dipole moment: 5 -1.631326e-02 -2.854775e-02 -2.947299e-02 4.415601e-02 -4.146418e-02 -7.256115e-02 -7.491288e-02 1.122334e-01 < Total dipole moment: 6 6.034070e-02 -1.698580e-02 -6.825322e-04 6.268958e-02 1.533708e-01 -4.317360e-02 -1.734824e-03 1.593410e-01 < Total dipole moment: 7 -8.751295e-03 -3.105584e-02 -1.317667e-02 3.485219e-02 -2.224358e-02 -7.893608e-02 -3.349177e-02 8.858544e-02 < Total dipole moment: 8 -2.638371e-02 -4.237932e-02 9.495752e-03 5.081610e-02 -6.706072e-02 -1.077175e-01 2.413580e-02 1.291617e-01 < Total dipole moment: 9 -4.141569e-02 -7.021983e-02 3.322197e-02 8.803285e-02 -1.052682e-01 -1.784810e-01 8.444183e-02 2.237572e-01 < Total dipole moment: 10 8.335073e-03 5.634334e-03 -2.299364e-02 2.509833e-02 2.118565e-02 1.432105e-02 -5.844400e-02 6.379362e-02 < Total dipole moment: 11 -3.874041e-02 -5.405658e-02 7.616670e-05 6.650518e-02 -9.846833e-02 -1.373981e-01 1.935965e-04 1.690393e-01 < Total dipole moment: 12 1.668113e-03 -2.884029e-02 -2.594543e-02 3.882925e-02 4.239922e-03 -7.330473e-02 -6.594671e-02 9.869412e-02 < Total dipole moment: 13 -1.211214e-02 -3.418392e-02 -2.445960e-03 3.634868e-02 -3.078599e-02 -8.688687e-02 -6.217012e-03 9.238916e-02 < Total dipole moment: 14 7.464096e-02 4.395762e-02 -3.633827e-02 9.393623e-02 1.897184e-01 1.117292e-01 -9.236270e-02 2.387621e-01 < Total dipole moment: 15 9.192438e-03 -1.339465e-02 -1.425085e-02 2.161028e-02 2.336485e-02 -3.404581e-02 -3.622205e-02 5.492787e-02 < Total dipole moment: 16 -6.662831e-02 -5.928938e-02 -7.286434e-03 8.948549e-02 -1.693523e-01 -1.506986e-01 -1.852027e-02 2.274495e-01 < Total dipole moment: 17 -2.577565e-02 -5.429397e-02 7.605314e-05 6.010179e-02 -6.551519e-02 -1.380015e-01 1.933078e-04 1.527635e-01 < Total dipole moment: 18 -4.896478e-02 -8.039854e-02 -1.302659e-01 1.607193e-01 -1.244561e-01 -2.043527e-01 -3.311030e-01 4.085077e-01 < Total dipole moment: 19 7.538953e-02 5.531782e-02 2.621726e-03 9.354420e-02 1.916211e-01 1.406039e-01 6.663765e-03 2.377657e-01 < Total dipole moment: 20 -2.973905e-02 -6.482361e-02 2.992202e-02 7.734235e-02 -7.558913e-02 -1.647652e-01 7.605419e-02 1.965847e-01 < Total dipole moment: 21 9.636777e-03 1.783947e-02 -1.802234e-02 2.712782e-02 2.449425e-02 4.534341e-02 -4.580823e-02 6.895206e-02 < Total dipole moment: 22 -1.048161e-01 -9.058675e-02 3.532591e-02 1.429695e-01 -2.664160e-01 -2.302486e-01 8.978951e-02 3.633924e-01 < Total dipole moment: 23 -2.629738e-02 -5.171175e-02 2.070877e-02 6.159959e-02 -6.684130e-02 -1.314382e-01 5.263644e-02 1.565706e-01 < Total dipole moment: 24 -1.353016e-01 -6.878075e-02 -4.644212e-02 1.587268e-01 -3.439025e-01 -1.748233e-01 -1.180441e-01 4.034433e-01 < Total dipole moment: 25 -5.963846e-02 -4.641190e-02 -2.320617e-02 7.905274e-02 -1.515859e-01 -1.179673e-01 -5.898421e-02 2.009321e-01 < Total dipole moment: 26 -7.197424e-02 -4.154235e-02 -4.577762e-02 9.487702e-02 -1.829403e-01 -1.055901e-01 -1.163551e-01 2.411534e-01 < Total dipole moment: 27 -6.962438e-03 -2.582471e-02 -2.243565e-02 3.491059e-02 -1.769676e-02 -6.563987e-02 -5.702575e-02 8.873389e-02 < Total dipole moment: 28 -9.561874e-02 -8.264122e-02 -1.203837e-01 1.745416e-01 -2.430386e-01 -2.100531e-01 -3.059850e-01 4.436405e-01 < Total dipole moment: 29 9.743206e-03 1.203021e-02 -3.565336e-02 3.886925e-02 2.476476e-02 3.057775e-02 -9.062183e-02 9.879579e-02 < Total dipole moment: 30 -1.142023e-02 -2.323821e-02 -7.911245e-02 8.324191e-02 -2.902733e-02 -5.906564e-02 -2.010838e-01 2.115799e-01 < Total dipole moment: 31 -8.271707e-02 -7.642909e-02 5.130342e-02 1.237561e-01 -2.102459e-01 -1.942634e-01 1.304003e-01 3.145566e-01 < Total dipole moment: 32 4.889788e-02 3.930052e-02 -1.811011e-03 6.275996e-02 1.242860e-01 9.989197e-02 -4.603133e-03 1.595199e-01 < Total dipole moment: 33 -2.816937e-02 -3.868088e-02 2.934828e-02 5.613418e-02 -7.159942e-02 -9.831701e-02 7.459590e-02 1.426789e-01 < Total dipole moment: 34 -9.763339e-02 -3.783227e-02 -4.367123e-03 1.047980e-01 -2.481594e-01 -9.616006e-02 -1.110012e-02 2.663701e-01 < Total dipole moment: 35 2.200351e-04 1.941082e-02 -1.339465e-02 2.358485e-02 5.592735e-04 4.933740e-02 -3.404581e-02 5.994672e-02 < Total dipole moment: 36 -6.560592e-02 -5.855672e-02 -4.457717e-02 9.859082e-02 -1.667537e-01 -1.488364e-01 -1.133039e-01 2.505929e-01 < Total dipole moment: 37 7.589828e-03 -5.883098e-02 -1.892130e-02 6.226319e-02 1.929142e-02 -1.495335e-01 -4.809315e-02 1.582573e-01 < Total dipole moment: 38 5.461298e-03 -6.620402e-02 1.298441e-02 6.768599e-02 1.388124e-02 -1.682739e-01 3.300309e-02 1.720407e-01 < Total dipole moment: 39 -2.185047e-02 -8.430755e-02 -1.431716e-01 1.675808e-01 -5.553837e-02 -2.142885e-01 -3.639060e-01 4.259479e-01 < Total dipole moment: 40 4.528449e-02 -1.231365e-02 3.753600e-02 6.009378e-02 1.151017e-01 -3.129819e-02 9.540701e-02 1.527432e-01 < Total dipole moment: 41 3.506995e-02 -2.977682e-02 4.319557e-02 6.310640e-02 8.913895e-02 -7.568515e-02 1.097922e-01 1.604005e-01 < Total dipole moment: 42 1.962775e-02 3.409478e-03 -1.526252e-02 2.509617e-02 4.988878e-02 8.666032e-03 -3.879346e-02 6.378811e-02 < Total dipole moment: 43 -6.187212e-02 -9.188539e-02 1.479646e-02 1.117588e-01 -1.572633e-01 -2.335494e-01 3.760886e-02 2.840625e-01 < Total dipole moment: 44 -1.227703e-01 -7.674707e-02 -5.332546e-02 1.542928e-01 -3.120511e-01 -1.950716e-01 -1.355398e-01 3.921733e-01 < Total dipole moment: 45 -4.698213e-02 -7.575828e-02 -2.881161e-02 9.368429e-02 -1.194167e-01 -1.925584e-01 -7.323181e-02 2.381218e-01 < Total dipole moment: 46 -8.047601e-02 -1.050000e-01 -1.515765e-01 2.011885e-01 -2.045496e-01 -2.668834e-01 -3.852692e-01 5.113704e-01 < Total dipole moment: 47 6.178140e-02 3.866511e-02 1.959130e-03 7.290933e-02 1.570327e-01 9.827692e-02 4.979613e-03 1.853171e-01 < Total dipole moment: 48 -7.225032e-02 -9.920751e-02 4.694929e-02 1.314020e-01 -1.836420e-01 -2.521604e-01 1.193332e-01 3.339905e-01 < Total dipole moment: 49 -4.918622e-02 -2.314395e-02 -2.309389e-02 5.906145e-02 -1.250189e-01 -5.882607e-02 -5.869883e-02 1.501193e-01 < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic dipole moment: 0 8.108615e-03 -2.179037e-02 6.205835e-04 2.325844e-02 2.061005e-02 -5.538560e-02 1.577366e-03 5.911706e-02 < Electronic dipole moment: 1 1.016918e-02 -2.215078e-02 -7.769802e-03 2.558201e-02 2.584748e-02 -5.630169e-02 -1.974887e-02 6.502300e-02 < Electronic dipole moment: 2 -4.609060e-03 -7.331630e-02 6.715645e-02 9.953146e-02 -1.171506e-02 -1.863515e-01 1.706947e-01 2.529838e-01 < Electronic dipole moment: 3 -2.486280e-02 -4.920838e-02 3.965213e-02 6.791108e-02 -6.319494e-02 -1.250753e-01 1.007857e-01 1.726128e-01 < Electronic dipole moment: 4 1.213449e-01 5.146937e-02 3.827257e-03 1.318649e-01 3.084282e-01 1.308221e-01 9.727920e-03 3.351671e-01 < Electronic dipole moment: 5 1.129304e-02 -1.736964e-02 -1.534663e-02 2.578287e-02 2.870405e-02 -4.414924e-02 -3.900725e-02 6.553353e-02 < Electronic dipole moment: 6 8.794700e-02 -5.807694e-03 1.344383e-02 8.915795e-02 2.235390e-01 -1.476169e-02 3.417081e-02 2.266170e-01 < Electronic dipole moment: 7 1.885500e-02 -1.987773e-02 9.496867e-04 2.741418e-02 4.792465e-02 -5.052416e-02 2.413863e-03 6.967991e-02 < Electronic dipole moment: 8 1.222585e-03 -3.120121e-02 2.362211e-02 3.915373e-02 3.107503e-03 -7.930559e-02 6.004143e-02 9.951887e-02 < Electronic dipole moment: 9 -1.380939e-02 -5.904172e-02 4.734833e-02 7.693171e-02 -3.509998e-02 -1.500691e-01 1.203475e-01 1.955409e-01 < Electronic dipole moment: 10 3.594137e-02 1.681244e-02 -8.867275e-03 4.065795e-02 9.135387e-02 4.273296e-02 -2.253837e-02 1.033422e-01 < Electronic dipole moment: 11 -1.113411e-02 -4.287847e-02 1.420253e-02 4.652143e-02 -2.830010e-02 -1.089862e-01 3.609923e-02 1.182457e-01 < Electronic dipole moment: 12 2.927441e-02 -1.766219e-02 -1.181907e-02 3.617505e-02 7.440815e-02 -4.489282e-02 -3.004108e-02 9.194783e-02 < Electronic dipole moment: 13 1.549416e-02 -2.300581e-02 1.168040e-02 3.009598e-02 3.938224e-02 -5.847495e-02 2.968862e-02 7.649637e-02 < Electronic dipole moment: 14 1.022473e-01 5.513573e-02 -2.221191e-02 1.182701e-01 2.598867e-01 1.401411e-01 -5.645707e-02 3.006127e-01 < Electronic dipole moment: 15 3.679874e-02 -2.216547e-03 -1.244890e-04 3.686564e-02 9.353308e-02 -5.633901e-03 -3.164196e-04 9.370314e-02 < Electronic dipole moment: 16 -3.902201e-02 -4.811127e-02 6.839926e-03 6.232332e-02 -9.918407e-02 -1.222867e-01 1.738536e-02 1.584101e-01 < Electronic dipole moment: 17 1.830645e-03 -4.311586e-02 1.420241e-02 4.543168e-02 4.653037e-03 -1.095896e-01 3.609894e-02 1.154758e-01 < Electronic dipole moment: 18 -2.135848e-02 -6.922044e-02 -1.161396e-01 1.368797e-01 -5.428786e-02 -1.759408e-01 -2.951974e-01 3.479136e-01 < Electronic dipole moment: 19 1.029958e-01 6.649593e-02 1.674809e-02 1.237350e-01 2.617893e-01 1.690158e-01 4.256940e-02 3.145030e-01 < Electronic dipole moment: 20 -2.132747e-03 -5.364551e-02 4.404838e-02 6.944529e-02 -5.420903e-03 -1.363533e-01 1.119598e-01 1.765124e-01 < Electronic dipole moment: 21 3.724308e-02 2.901757e-02 -3.895979e-03 4.737346e-02 9.466248e-02 7.375533e-02 -9.902593e-03 1.204114e-01 < Electronic dipole moment: 22 -7.720979e-02 -7.940864e-02 4.945227e-02 1.212956e-01 -1.962478e-01 -2.018367e-01 1.256951e-01 3.083026e-01 < Electronic dipole moment: 23 1.308915e-03 -4.053364e-02 3.483513e-02 5.346191e-02 3.326930e-03 -1.030263e-01 8.854208e-02 1.358866e-01 < Electronic dipole moment: 24 -1.076953e-01 -5.760265e-02 -3.231576e-02 1.263355e-01 -2.737342e-01 -1.464114e-01 -8.213849e-02 3.211128e-01 < Electronic dipole moment: 25 -3.203216e-02 -3.523379e-02 -9.079810e-03 4.847600e-02 -8.141765e-02 -8.955538e-02 -2.307858e-02 1.232137e-01 < Electronic dipole moment: 26 -4.436795e-02 -3.036425e-02 -3.165126e-02 6.238833e-02 -1.127721e-01 -7.717823e-02 -8.044948e-02 1.585754e-01 < Electronic dipole moment: 27 2.064386e-02 -1.464660e-02 -8.309290e-03 2.664087e-02 5.247147e-02 -3.722795e-02 -2.112011e-02 6.771436e-02 < Electronic dipole moment: 28 -6.801244e-02 -7.146311e-02 -1.062574e-01 1.449941e-01 -1.728704e-01 -1.816412e-01 -2.700794e-01 3.685384e-01 < Electronic dipole moment: 29 3.734950e-02 2.320832e-02 -2.152700e-02 4.895940e-02 9.493299e-02 5.898967e-02 -5.471620e-02 1.244424e-01 < Electronic dipole moment: 30 1.618607e-02 -1.206010e-02 -6.498609e-02 6.804871e-02 4.114090e-02 -3.065373e-02 -1.651782e-01 1.729626e-01 < Electronic dipole moment: 31 -5.511077e-02 -6.525098e-02 6.542978e-02 1.075916e-01 -1.400776e-01 -1.658515e-01 1.663060e-01 2.734705e-01 < Electronic dipole moment: 32 7.650418e-02 5.047862e-02 1.231535e-02 9.248053e-02 1.944543e-01 1.283039e-01 3.130250e-02 2.350621e-01 < Electronic dipole moment: 33 -5.630737e-04 -2.750278e-02 4.347464e-02 5.144671e-02 -1.431191e-03 -6.990510e-02 1.105015e-01 1.307645e-01 < Electronic dipole moment: 34 -7.002709e-02 -2.665417e-02 9.759238e-03 7.556110e-02 -1.779911e-01 -6.774814e-02 2.480551e-02 1.920572e-01 < Electronic dipole moment: 35 2.782633e-02 3.058893e-02 7.317102e-04 4.135847e-02 7.072750e-02 7.774931e-02 1.859822e-03 1.051228e-01 < Electronic dipole moment: 36 -3.799962e-02 -4.737861e-02 -3.045081e-02 6.794083e-02 -9.658543e-02 -1.204244e-01 -7.739826e-02 1.726884e-01 < Electronic dipole moment: 37 3.519613e-02 -4.765287e-02 -4.794939e-03 5.943530e-02 8.945965e-02 -1.211215e-01 -1.218752e-02 1.510695e-01 < Electronic dipole moment: 38 3.306760e-02 -5.502592e-02 2.711077e-02 6.968724e-02 8.404947e-02 -1.398620e-01 6.890872e-02 1.771273e-01 < Electronic dipole moment: 39 5.755827e-03 -7.312945e-02 -1.290452e-01 1.484376e-01 1.462985e-02 -1.858766e-01 -3.280003e-01 3.772908e-01 < Electronic dipole moment: 40 7.289079e-02 -1.135550e-03 5.166236e-02 8.934963e-02 1.852699e-01 -2.886281e-03 1.313126e-01 2.271042e-01 < Electronic dipole moment: 41 6.267625e-02 -1.859872e-02 5.732193e-02 8.694842e-02 1.593072e-01 -4.727324e-02 1.456978e-01 2.210009e-01 < Electronic dipole moment: 42 4.723405e-02 1.458758e-02 -1.136159e-03 4.944840e-02 1.200570e-01 3.707795e-02 -2.887829e-03 1.256853e-01 < Electronic dipole moment: 43 -3.426582e-02 -8.070729e-02 2.892282e-02 9.232736e-02 -8.709505e-02 -2.051375e-01 7.351450e-02 2.346728e-01 < Electronic dipole moment: 44 -9.516402e-02 -6.556896e-02 -3.919910e-02 1.220330e-01 -2.418829e-01 -1.666597e-01 -9.963419e-02 3.101770e-01 < Electronic dipole moment: 45 -1.937583e-02 -6.458018e-02 -1.468525e-02 6.900492e-02 -4.924847e-02 -1.641465e-01 -3.732618e-02 1.753930e-01 < Electronic dipole moment: 46 -5.286971e-02 -9.382190e-02 -1.374502e-01 1.746147e-01 -1.343814e-01 -2.384715e-01 -3.493635e-01 4.438264e-01 < Electronic dipole moment: 47 8.938770e-02 4.984321e-02 1.608549e-02 1.036014e-01 2.272009e-01 1.266888e-01 4.088525e-02 2.633285e-01 < Electronic dipole moment: 48 -4.464402e-02 -8.802940e-02 6.107565e-02 1.160711e-01 -1.134738e-01 -2.237485e-01 1.552388e-01 2.950234e-01 < Electronic dipole moment: 49 -2.157992e-02 -1.196585e-02 -8.967530e-03 2.625435e-02 -5.485070e-02 -3.041416e-02 -2.279319e-02 6.673192e-02 < < | from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Transition dipole moment: 0 -> 1 -6.419542e-01 -2.921654e-01 -6.153256e-02 7.079916e-01 -1.631685e+00 -7.426104e-01 -1.564002e-01 1.799536e+00 < Transition dipole moment: 0 -> 2 7.602240e-02 1.175187e-01 1.423270e+00 1.430135e+00 1.932297e-01 2.987027e-01 3.617592e+00 3.635042e+00 < Transition dipole moment: 0 -> 3 3.063121e-01 1.281283e+00 -1.740896e-01 1.328842e+00 7.785678e-01 3.256698e+00 -4.424917e-01 3.377581e+00 < Transition dipole moment: 0 -> 4 9.440265e-02 2.239611e-01 1.521974e-01 2.867656e-01 2.399477e-01 5.692525e-01 3.868474e-01 7.288856e-01 < Transition dipole moment: 0 -> 5 8.381559e-04 6.532430e-02 -8.311155e-02 1.057142e-01 2.130380e-03 1.660378e-01 -2.112485e-01 2.686988e-01 < Transition dipole moment: 0 -> 6 4.855122e-02 1.551616e-02 -9.561939e-01 9.575515e-01 1.234049e-01 3.943815e-02 -2.430403e+00 2.433854e+00 < Transition dipole moment: 0 -> 7 2.322756e-01 -3.683264e-01 -6.173221e-01 7.554488e-01 5.903858e-01 -9.361925e-01 -1.569077e+00 1.920160e+00 < Transition dipole moment: 0 -> 8 9.259035e-01 -1.053718e+00 1.456943e-01 1.410265e+00 2.353413e+00 -2.678285e+00 3.703181e-01 3.584536e+00 < Transition dipole moment: 0 -> 9 1.446844e+00 3.087216e-01 -4.530419e-02 1.480108e+00 3.677512e+00 7.846923e-01 -1.151518e-01 3.762060e+00 < Transition dipole moment: 0 -> 10 3.445146e-04 -6.789711e-02 3.303013e-03 6.797828e-02 8.756690e-04 -1.725773e-01 8.395424e-03 1.727836e-01 < Transition dipole moment: 0 -> 11 -5.513921e-02 4.928958e-01 -4.940730e-02 4.984253e-01 -1.401499e-01 1.252817e+00 -1.255809e-01 1.266871e+00 < Transition dipole moment: 0 -> 12 1.561487e-02 -1.254596e-01 -1.760370e-02 1.276473e-01 3.968904e-02 -3.188865e-01 -4.474414e-02 3.244470e-01 < Transition dipole moment: 0 -> 13 -2.126705e-02 4.825681e-02 2.426553e-01 2.483196e-01 -5.405546e-02 1.226566e-01 6.167684e-01 6.311655e-01 < Transition dipole moment: 0 -> 14 4.060984e-03 3.012895e-02 -9.722653e-03 3.191826e-02 1.032199e-02 7.658016e-02 -2.471252e-02 8.112813e-02 < Transition dipole moment: 0 -> 15 -3.359887e-03 9.147330e-03 1.701081e-02 1.960434e-02 -8.539982e-03 2.325020e-02 4.323718e-02 4.982928e-02 < Transition dipole moment: 0 -> 16 -2.234932e-02 -1.482090e-02 -3.104772e-01 3.116331e-01 -5.680632e-02 -3.767097e-02 -7.891544e-01 7.920926e-01 < Transition dipole moment: 0 -> 17 -6.818628e-02 -3.487881e-01 3.087668e-02 3.567295e-01 -1.733123e-01 -8.865312e-01 7.848070e-02 9.067160e-01 < Transition dipole moment: 0 -> 18 -9.342840e-03 -4.924344e-02 -1.463544e-02 5.221495e-02 -2.374714e-02 -1.251644e-01 -3.719959e-02 1.327172e-01 < Transition dipole moment: 0 -> 19 2.292922e-03 5.785470e-03 -7.778824e-03 9.961890e-03 5.828028e-03 1.470520e-02 -1.977180e-02 2.532060e-02 < Transition dipole moment: 0 -> 20 1.046725e-01 -8.610725e-02 -2.218837e-02 1.373431e-01 2.660511e-01 -2.188629e-01 -5.639721e-02 3.490913e-01 < Transition dipole moment: 0 -> 21 4.037819e-03 4.589198e-03 3.282178e-04 6.121474e-03 1.026311e-02 1.166458e-02 8.342467e-04 1.555924e-02 < Transition dipole moment: 0 -> 22 -6.754852e-03 -1.087044e-03 -5.918105e-03 9.046195e-03 -1.716912e-02 -2.762990e-03 -1.504232e-02 2.299314e-02 < Transition dipole moment: 0 -> 23 -1.145055e-02 8.333460e-04 -1.294986e-03 1.155363e-02 -2.910439e-02 2.118155e-03 -3.291528e-03 2.936641e-02 < Transition dipole moment: 0 -> 24 -2.563478e-03 -3.848771e-04 1.178934e-02 1.207096e-02 -6.515712e-03 -9.782602e-04 2.996552e-02 3.068133e-02 < Transition dipole moment: 0 -> 25 -1.896886e-03 1.860548e-02 -2.411122e-02 3.051414e-02 -4.821404e-03 4.729041e-02 -6.128461e-02 7.755922e-02 < Transition dipole moment: 0 -> 26 -2.007330e-03 -4.185941e-04 1.209026e-02 1.226291e-02 -5.102124e-03 -1.063960e-03 3.073039e-02 3.116922e-02 < Transition dipole moment: 0 -> 27 2.832640e-03 1.867248e-02 -6.914629e-03 2.011212e-02 7.199855e-03 4.746071e-02 -1.757524e-02 5.111992e-02 < Transition dipole moment: 0 -> 28 2.006594e-01 -3.609379e-01 -9.233621e-02 4.231623e-01 5.100254e-01 -9.174127e-01 -2.346953e-01 1.075571e+00 < Transition dipole moment: 0 -> 29 2.018444e-02 -3.100199e-02 2.139262e-01 2.171013e-01 5.130373e-02 -7.879922e-02 5.437463e-01 5.518165e-01 < Transition dipole moment: 0 -> 30 -1.127176e-02 8.478345e-03 -7.084530e-01 7.085934e-01 -2.864996e-02 2.154981e-02 -1.800708e+00 1.801065e+00 < Transition dipole moment: 0 -> 31 -1.533196e-02 6.273929e-03 4.679623e-02 4.964190e-02 -3.896996e-02 1.594674e-02 1.189442e-01 1.261771e-01 < Transition dipole moment: 0 -> 32 -1.151030e-01 -3.527774e-01 -2.333036e-02 3.718130e-01 -2.925627e-01 -8.966709e-01 -5.929987e-02 9.450546e-01 < Transition dipole moment: 0 -> 33 -2.607870e-02 -6.920266e-02 4.280656e-02 8.544886e-02 -6.628545e-02 -1.758957e-01 1.088034e-01 2.171894e-01 < Transition dipole moment: 0 -> 34 7.489474e-04 -5.931809e-02 5.238569e-01 5.272051e-01 1.903635e-03 -1.507716e-01 1.331512e+00 1.340022e+00 < Transition dipole moment: 0 -> 35 3.873839e-02 7.291457e-01 2.215201e-02 7.305100e-01 9.846318e-02 1.853304e+00 5.630479e-02 1.856772e+00 < Transition dipole moment: 0 -> 36 6.142092e-03 -9.265908e-04 -1.932325e-03 6.505209e-03 1.561164e-02 -2.355159e-03 -4.911480e-03 1.653460e-02 < Transition dipole moment: 0 -> 37 8.256057e-03 1.547467e-03 -5.945178e-04 8.420842e-03 2.098481e-02 3.933268e-03 -1.511114e-03 2.140365e-02 < Transition dipole moment: 0 -> 38 -1.189502e-02 6.240827e-03 3.435000e-03 1.386501e-02 -3.023412e-02 1.586260e-02 8.730901e-03 3.524135e-02 < Transition dipole moment: 0 -> 39 -2.021949e-02 5.527217e-03 9.932560e-02 1.015133e-01 -5.139283e-02 1.404879e-02 2.524605e-01 2.580212e-01 < Transition dipole moment: 0 -> 40 -8.111640e-02 8.219098e-02 -5.059860e-03 1.155891e-01 -2.061774e-01 2.089087e-01 -1.286088e-02 2.937981e-01 < Transition dipole moment: 0 -> 41 -1.672453e-02 -2.714866e-02 -4.774663e-03 3.224216e-02 -4.250952e-02 -6.900503e-02 -1.213599e-02 8.195142e-02 < Transition dipole moment: 0 -> 42 8.337932e-01 -1.078831e-02 -7.278959e-04 8.338633e-01 2.119291e+00 -2.742116e-02 -1.850127e-03 2.119469e+00 < Transition dipole moment: 0 -> 43 7.419136e-01 -4.772481e-03 2.923170e-03 7.419347e-01 1.885757e+00 -1.213044e-02 7.429959e-03 1.885810e+00 < Transition dipole moment: 0 -> 44 -2.530855e-02 1.083451e-03 4.685741e-02 5.326643e-02 -6.432792e-02 2.753857e-03 1.190997e-01 1.353898e-01 < Transition dipole moment: 0 -> 45 -9.245010e-02 5.444181e-02 -4.147815e-03 1.073692e-01 -2.349848e-01 1.383773e-01 -1.054270e-02 2.729052e-01 < Transition dipole moment: 0 -> 46 9.861139e-03 -8.298185e-04 -2.575424e-03 1.022563e-02 2.506452e-02 -2.109189e-03 -6.546076e-03 2.599096e-02 < Transition dipole moment: 0 -> 47 4.835217e-02 5.930283e-04 -9.459628e-04 4.836505e-02 1.228990e-01 1.507328e-03 -2.404398e-03 1.229317e-01 < Transition dipole moment: 0 -> 48 7.956080e-01 -1.839239e-03 2.799151e-03 7.956150e-01 2.022234e+00 -4.674881e-03 7.114734e-03 2.022252e+00 < Transition dipole moment: 0 -> 49 -5.618849e-03 6.725825e-03 2.274381e-03 9.054336e-03 -1.428169e-02 1.709535e-02 5.780901e-03 2.301383e-02 < < < ********** DONE: AM1-CIS ********** < < < Energies: < | kind | [a.u.] | [eV] | < Core kinetic: 1.472130e-04 4.005901e-03 < Core repulsion: 2.192973e+01 5.967431e+02 < Electronic < (inc. core rep.): -1.216957e+01 -3.311535e+02 < Total: -1.216942e+01 -3.311495e+02 < Error: 3.183561e-07 8.662979e-06 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 1.930172e-04 3.775662e-02 -1.814071e-06 1.021403e-04 1.997994e-02 -9.599651e-07 < Atom coordinates: 1 C 2.822670e+00 -2.832787e-02 3.778989e-03 1.493692e+00 -1.499046e-02 1.999755e-03 < Atom coordinates: 2 H -6.619086e-01 1.968222e+00 1.865533e-03 -3.502670e-01 1.041538e+00 9.871977e-04 < Atom coordinates: 3 H -6.959613e-01 -9.838096e-01 -1.738835e+00 -3.682869e-01 -5.206096e-01 -9.201520e-01 < Atom coordinates: 4 H -6.996109e-01 -9.844440e-01 1.704117e+00 -3.702181e-01 -5.209453e-01 9.017799e-01 < Atom coordinates: 5 H 3.500052e+00 9.829495e-01 -1.702558e+00 1.852147e+00 5.201545e-01 -9.009549e-01 < Atom coordinates: 6 H 3.458682e+00 9.905196e-01 1.720137e+00 1.830256e+00 5.241604e-01 9.102572e-01 < Atom coordinates: 7 H 3.515331e+00 -1.966208e+00 -5.817448e-06 1.860233e+00 -1.040473e+00 -3.078461e-06 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.409688e+00 4.008517e-03 9.965586e-04 7.459748e-01 2.121216e-03 5.273561e-04 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04 < < | i-th | atom type | px[a.u.] | py[a.u.] | pz[a.u.] | | px[u] | py[u] | pz[u] | [u] = [(g/Mol)*(angst/fs)] < Atom momenta: 0 C 9.805841e-03 -1.923708e-03 -9.220693e-05 8.170588e-01 -1.602904e-01 -7.683022e-03 < Atom momenta: 1 C -1.032288e-02 9.149906e-04 -2.342938e-05 -8.601400e-01 7.624039e-02 -1.952223e-03 < Atom momenta: 2 H -2.148217e-03 3.522603e-03 -1.030321e-04 -1.789974e-01 2.935163e-01 -8.585018e-03 < Atom momenta: 3 H -1.504316e-03 -8.811454e-04 -1.221245e-03 -1.253452e-01 -7.342029e-02 -1.017587e-01 < Atom momenta: 4 H -1.756075e-03 -1.168590e-03 1.446407e-03 -1.463226e-01 -9.737126e-02 1.205199e-01 < Atom momenta: 5 H 1.992226e-03 1.242056e-03 -2.049612e-03 1.659996e-01 1.034927e-01 -1.707813e-01 < Atom momenta: 6 H 2.059800e-03 1.289548e-03 2.067906e-03 1.716302e-01 1.074499e-01 1.723055e-01 < Atom momenta: 7 H 1.873616e-03 -2.995753e-03 -2.478609e-05 1.561166e-01 -2.496172e-01 -2.065268e-03 < < Time in [fs]: 0.250000 < ========== DONE: MD step 5 < ********** DONE: Molecular dynamics ********** > Error in am1::Am1::DoSCF: SCF did not met convergence criterion. maxIterationsSCF=50 > > key value pairs: > backtrace: > ../src/molds(+0x2a18f) [0x55643150218f] > ../src/molds(+0x2a302) [0x556431502302] > ../src/molds(+0x1edc5) [0x5564314f6dc5] > ../src/molds(+0xdbbcd) [0x5564315b3bcd] > ../src/molds(+0xf305a) [0x5564315cb05a] > ../src/molds(+0xf3640) [0x5564315cb640] > ../src/molds(+0x29292) [0x556431501292] > /lib/x86_64-linux-gnu/libc.so.6(__libc_start_main+0xea) [0x7f8d3b636d0a] > ../src/molds(+0x2939a) [0x55643150139a] < >>>>> The MolDS finished normally! <<<<< > >>>>> The MolDS finished abnormally.............. <<<<< --------------------------------------------------- ---------- Test of AM1/CIS-singlet-force -------- ---------- With Davidson for the CIS -------- --------------------------------------------------- >>> C2H6 <<< MPI processes: 1 MKL_NUM_THREADS:1 OMP_NUM_THREADS:1 command: ../src/molds < c2h6_am1_davidsonCIS_singlet_force.in > temp.dat command: diff c2h6_am1_davidsonCIS_singlet_force.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < < < < AM1-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.235274e+00 -3.361378e+01 < Energy of MO: 1 occ -8.656521e-01 -2.355578e+01 < Energy of MO: 2 occ -5.571086e-01 -1.515982e+01 < Energy of MO: 3 occ -5.516951e-01 -1.501251e+01 < Energy of MO: 4 occ -4.786097e-01 -1.302374e+01 < Energy of MO: 5 occ -4.379987e-01 -1.191865e+01 < Energy of MO: 6 occ -4.317765e-01 -1.174933e+01 < Energy of MO: 7 unocc 1.524682e-01 4.148904e+00 < Energy of MO: 8 unocc 1.566514e-01 4.262737e+00 < Energy of MO: 9 unocc 1.686441e-01 4.589075e+00 < Energy of MO: 10 unocc 1.840915e-01 5.009425e+00 < Energy of MO: 11 unocc 1.861133e-01 5.064440e+00 < Energy of MO: 12 unocc 1.890158e-01 5.143422e+00 < Energy of MO: 13 unocc 1.950754e-01 5.308314e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.246035e+01 -3.390661e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.193282e+01 5.968271e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -1.973992e-02 -3.318982e-02 -1.358145e-02 4.093513e-02 -5.017387e-02 -8.436013e-02 -3.452062e-02 1.040467e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 7.946997e-03 -2.185424e-02 5.629465e-04 2.326111e-02 2.019926e-02 -5.554795e-02 1.430867e-03 5.912387e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -2.768691e-02 -1.133558e-02 -1.414440e-02 3.309267e-02 -7.037313e-02 -2.881219e-02 -3.595149e-02 8.411319e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.164362e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.148242e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 7.497866e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 6.944802e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 7.030497e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 7.042951e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 7.029984e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 7.579942e-02 < < ********** DONE: AM1-SCF ********** < < < ********** START: AM1-CIS ********** < ----------- START: Calculation of the CIS matrix ----------- < ----------- DONE: Calculation of the CIS matrix ----------- < < ====== START: Davidson-CIS ===== < Davidson iter=0 < < Davidson iter=1 < < Davidson iter=2 < < Davidson iter=3 < < Davidson iter=4 < < Davidson iter=5 < < Davidson iter=6 < < Davidson iter=7 < < Davidson iter=8 < < Davidson iter=9 < < Davidson iter=10 < < Davidson iter=11 < < < < Davidson for AM1-CIS met convergence criterion(^^b < < < ====== DONE: Davidson-CIS ===== < < < | i-th | e[a.u.] | e[eV] | dominant eigenvector coefficients (occ. -> vir.) | < Excitation energies: 1 2.909287e-01 7.916637e+00 7.073934e-01 (6 -> 7) < Excitation energies: 2 3.076112e-01 8.370594e+00 -6.073493e-01 (6 -> 11) < Excitation energies: 3 3.114698e-01 8.475593e+00 5.187798e-01 (5 -> 11) < Excitation energies: 4 3.126557e-01 8.507863e+00 6.431109e-01 (6 -> 12) < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total dipole moment: 0 -1.973992e-02 -3.318982e-02 -1.358145e-02 4.093513e-02 -5.017387e-02 -8.436013e-02 -3.452062e-02 1.040467e-01 < Total dipole moment: 1 -1.777068e-02 -3.356651e-02 -2.195851e-02 4.387122e-02 -4.516858e-02 -8.531756e-02 -5.581298e-02 1.115095e-01 < Total dipole moment: 2 -3.230792e-02 -8.476867e-02 5.261104e-02 1.048687e-01 -8.211857e-02 -2.154605e-01 1.337239e-01 2.665498e-01 < Total dipole moment: 3 -5.273642e-02 -6.055725e-02 2.536222e-02 8.421136e-02 -1.340426e-01 -1.539212e-01 6.446435e-02 2.140440e-01 < Total dipole moment: 4 9.404667e-02 4.027527e-02 -1.056277e-02 1.028516e-01 2.390428e-01 1.023695e-01 -2.684789e-02 2.614227e-01 < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic dipole moment: 0 7.946997e-03 -2.185424e-02 5.629465e-04 2.326111e-02 2.019926e-02 -5.554795e-02 1.430867e-03 5.912387e-02 < Electronic dipole moment: 1 9.916231e-03 -2.223092e-02 -7.814110e-03 2.556572e-02 2.520455e-02 -5.650538e-02 -1.986149e-02 6.498158e-02 < Electronic dipole moment: 2 -4.621010e-03 -7.343309e-02 6.675544e-02 9.934818e-02 -1.174544e-02 -1.866483e-01 1.696754e-01 2.525179e-01 < Electronic dipole moment: 3 -2.504951e-02 -4.922167e-02 3.950662e-02 6.790452e-02 -6.366952e-02 -1.251090e-01 1.004158e-01 1.725961e-01 < Electronic dipole moment: 4 1.217336e-01 5.161085e-02 3.581632e-03 1.322708e-01 3.094160e-01 1.311817e-01 9.103602e-03 3.361990e-01 < < | from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Transition dipole moment: 0 -> 1 -6.400540e-01 -2.929818e-01 -6.175995e-02 7.066270e-01 -1.626855e+00 -7.446857e-01 -1.569782e-01 1.796067e+00 < Transition dipole moment: 0 -> 2 -7.721138e-02 -1.176167e-01 -1.418935e+00 1.425893e+00 -1.962518e-01 -2.989520e-01 -3.606574e+00 3.624260e+00 < Transition dipole moment: 0 -> 3 3.114099e-01 1.276318e+00 -1.735116e-01 1.325168e+00 7.915252e-01 3.244079e+00 -4.410226e-01 3.368243e+00 < Transition dipole moment: 0 -> 4 9.497063e-02 2.198210e-01 1.478815e-01 2.814420e-01 2.413913e-01 5.587292e-01 3.758774e-01 7.153544e-01 < < < ********** DONE: AM1-CIS ********** < < < < ========= Initial conditions < Energies: < | kind | [a.u.] | [eV] | < Core kinetic: 0.000000e+00 0.000000e+00 < Core repulsion: 2.193282e+01 5.968271e+02 < Electronic < (inc. core rep.): -1.216942e+01 -3.311495e+02 < Total: -1.216942e+01 -3.311495e+02 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 0.000000e+00 3.779452e-02 0.000000e+00 0.000000e+00 2.000000e-02 0.000000e+00 < Atom coordinates: 1 C 2.822873e+00 -2.834589e-02 3.779452e-03 1.493800e+00 -1.500000e-02 2.000000e-03 < Atom coordinates: 2 H -6.614042e-01 1.967394e+00 1.889726e-03 -3.500000e-01 1.041100e+00 1.000000e-03 < Atom coordinates: 3 H -6.956082e-01 -9.836025e-01 -1.738548e+00 -3.681000e-01 -5.205000e-01 -9.200000e-01 < Atom coordinates: 4 H -6.991987e-01 -9.841694e-01 1.703777e+00 -3.700000e-01 -5.208000e-01 9.016000e-01 < Atom coordinates: 5 H 3.499584e+00 9.826576e-01 -1.702076e+00 1.851900e+00 5.200000e-01 -9.007000e-01 < Atom coordinates: 6 H 3.458199e+00 9.902165e-01 1.719651e+00 1.830000e+00 5.240000e-01 9.100000e-01 < Atom coordinates: 7 H 3.514891e+00 -1.965504e+00 0.000000e+00 1.860000e+00 -1.040100e+00 0.000000e+00 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.409688e+00 4.008514e-03 9.965583e-04 7.459748e-01 2.121214e-03 5.273559e-04 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04 < < | i-th | atom type | px[a.u.] | py[a.u.] | pz[a.u.] | | px[u] | py[u] | pz[u] | [u] = [(g/Mol)*(angst/fs)] < Atom momenta: 0 C 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 < Atom momenta: 1 C 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 < Atom momenta: 2 H 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 < Atom momenta: 3 H 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 < Atom momenta: 4 H 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 < Atom momenta: 5 H 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 < Atom momenta: 6 H 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 < Atom momenta: 7 H 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 < < < ========== START: MD step 1 < ********** START: AM1-SCF ********** < | RMS density | DIIS error | DIIS on/off | damping on/off | < < < < AM1-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.235266e+00 -3.361357e+01 < Energy of MO: 1 occ -8.656442e-01 -2.355557e+01 < Energy of MO: 2 occ -5.571048e-01 -1.515971e+01 < Energy of MO: 3 occ -5.516919e-01 -1.501242e+01 < Energy of MO: 4 occ -4.786106e-01 -1.302376e+01 < Energy of MO: 5 occ -4.379944e-01 -1.191853e+01 < Energy of MO: 6 occ -4.317727e-01 -1.174923e+01 < Energy of MO: 7 unocc 1.524652e-01 4.148823e+00 < Energy of MO: 8 unocc 1.566483e-01 4.262651e+00 < Energy of MO: 9 unocc 1.686448e-01 4.589094e+00 < Energy of MO: 10 unocc 1.840896e-01 5.009374e+00 < Energy of MO: 11 unocc 1.861109e-01 5.064377e+00 < Energy of MO: 12 unocc 1.890132e-01 5.143352e+00 < Energy of MO: 13 unocc 1.950715e-01 5.308208e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.246035e+01 -3.390662e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.193269e+01 5.968237e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -1.973195e-02 -3.318328e-02 -1.357987e-02 4.092546e-02 -5.015363e-02 -8.434351e-02 -3.451660e-02 1.040222e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 7.951735e-03 -2.185401e-02 5.638061e-04 2.326254e-02 2.021130e-02 -5.554736e-02 1.433052e-03 5.912749e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -2.768369e-02 -1.132927e-02 -1.414368e-02 3.308750e-02 -7.036493e-02 -2.879615e-02 -3.594965e-02 8.410005e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.164411e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.148227e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 7.497969e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 6.945006e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 7.030663e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 7.042916e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 7.029912e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 7.579913e-02 < < ********** DONE: AM1-SCF ********** < < < ********** START: AM1-CIS ********** < ----------- START: Calculation of the CIS matrix ----------- < ----------- DONE: Calculation of the CIS matrix ----------- < < ====== START: Davidson-CIS ===== < Davidson iter=0 < < Davidson iter=1 < < Davidson iter=2 < < Davidson iter=3 < < Davidson iter=4 < < Davidson iter=5 < < Davidson iter=6 < < Davidson iter=7 < < Davidson iter=8 < < Davidson iter=9 < < Davidson iter=10 < < Davidson iter=11 < < < < Davidson for AM1-CIS met convergence criterion(^^b < < < ====== DONE: Davidson-CIS ===== < < < | i-th | e[a.u.] | e[eV] | dominant eigenvector coefficients (occ. -> vir.) | < Excitation energies: 1 2.909248e-01 7.916530e+00 7.073931e-01 (6 -> 7) < Excitation energies: 2 3.076085e-01 8.370520e+00 -6.074108e-01 (6 -> 11) < Excitation energies: 3 3.114667e-01 8.475508e+00 5.188112e-01 (5 -> 11) < Excitation energies: 4 3.126522e-01 8.507768e+00 6.431622e-01 (6 -> 12) < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total dipole moment: 0 -1.973195e-02 -3.318328e-02 -1.357987e-02 4.092546e-02 -5.015363e-02 -8.434351e-02 -3.451660e-02 1.040222e-01 < Total dipole moment: 1 -1.776018e-02 -3.356072e-02 -2.195814e-02 4.386235e-02 -4.514189e-02 -8.530286e-02 -5.581205e-02 1.114870e-01 < Total dipole moment: 2 -3.230951e-02 -8.476606e-02 5.262477e-02 1.048740e-01 -8.212260e-02 -2.154539e-01 1.337589e-01 2.665632e-01 < Total dipole moment: 3 -5.272481e-02 -6.055284e-02 2.536443e-02 8.420158e-02 -1.340131e-01 -1.539100e-01 6.446996e-02 2.140191e-01 < Total dipole moment: 4 9.403490e-02 4.027448e-02 -1.055335e-02 1.028395e-01 2.390129e-01 1.023675e-01 -2.682395e-02 2.613921e-01 < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic dipole moment: 0 7.951735e-03 -2.185401e-02 5.638061e-04 2.326254e-02 2.021130e-02 -5.554736e-02 1.433052e-03 5.912749e-02 < Electronic dipole moment: 1 9.923504e-03 -2.223145e-02 -7.814466e-03 2.556910e-02 2.522304e-02 -5.650671e-02 -1.986240e-02 6.499019e-02 < Electronic dipole moment: 2 -4.625825e-03 -7.343679e-02 6.676845e-02 9.935988e-02 -1.175768e-02 -1.866577e-01 1.697085e-01 2.525477e-01 < Electronic dipole moment: 3 -2.504112e-02 -4.922357e-02 3.950811e-02 6.790367e-02 -6.364820e-02 -1.251139e-01 1.004196e-01 1.725939e-01 < Electronic dipole moment: 4 1.217186e-01 5.160375e-02 3.590327e-03 1.322545e-01 3.093779e-01 1.311637e-01 9.125704e-03 3.361575e-01 < < | from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Transition dipole moment: 0 -> 1 -6.401299e-01 -2.929499e-01 -6.175113e-02 7.066818e-01 -1.627048e+00 -7.446045e-01 -1.569557e-01 1.796206e+00 < Transition dipole moment: 0 -> 2 -7.716440e-02 -1.176130e-01 -1.419108e+00 1.426063e+00 -1.961324e-01 -2.989424e-01 -3.607013e+00 3.624690e+00 < Transition dipole moment: 0 -> 3 3.112063e-01 1.276511e+00 -1.735377e-01 1.325310e+00 7.910078e-01 3.244568e+00 -4.410890e-01 3.368602e+00 < Transition dipole moment: 0 -> 4 9.495407e-02 2.200107e-01 1.480542e-01 2.816754e-01 2.413492e-01 5.592116e-01 3.763163e-01 7.159476e-01 < < < ********** DONE: AM1-CIS ********** < < < Energies: < | kind | [a.u.] | [eV] | < Core kinetic: 5.923433e-06 1.611861e-04 < Core repulsion: 2.193269e+01 5.968237e+02 < Electronic < (inc. core rep.): -1.216943e+01 -3.311496e+02 < Total: -1.216942e+01 -3.311495e+02 < Error: 2.983706e-07 8.119141e-06 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 7.725356e-06 3.779300e-02 -7.257202e-08 4.088082e-06 1.999920e-02 -3.840346e-08 < Atom coordinates: 1 C 2.822865e+00 -2.834517e-02 3.779434e-03 1.493796e+00 -1.499962e-02 1.999990e-03 < Atom coordinates: 2 H -6.614244e-01 1.967427e+00 1.888757e-03 -3.500107e-01 1.041118e+00 9.994873e-04 < Atom coordinates: 3 H -6.956223e-01 -9.836108e-01 -1.738560e+00 -3.681075e-01 -5.205044e-01 -9.200061e-01 < Atom coordinates: 4 H -6.992152e-01 -9.841804e-01 1.703791e+00 -3.700087e-01 -5.208058e-01 9.016072e-01 < Atom coordinates: 5 H 3.499603e+00 9.826693e-01 -1.702096e+00 1.851910e+00 5.200062e-01 -9.007102e-01 < Atom coordinates: 6 H 3.458218e+00 9.902287e-01 1.719670e+00 1.830010e+00 5.240064e-01 9.100103e-01 < Atom coordinates: 7 H 3.514908e+00 -1.965532e+00 -2.328960e-07 1.860009e+00 -1.040115e+00 -1.232432e-07 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.409688e+00 4.008514e-03 9.965583e-04 7.459748e-01 2.121214e-03 5.273559e-04 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04 < < | i-th | atom type | px[a.u.] | py[a.u.] | pz[a.u.] | | px[u] | py[u] | pz[u] | [u] = [(g/Mol)*(angst/fs)] < Atom momenta: 0 C 1.963514e-03 -3.858900e-04 -1.844615e-05 1.636072e-01 -3.215378e-02 -1.537001e-03 < Atom momenta: 1 C -2.067057e-03 1.834123e-04 -4.736540e-06 -1.722348e-01 1.528259e-02 -3.946660e-04 < Atom momenta: 2 H -4.307962e-04 7.074291e-04 -2.065746e-05 -3.589553e-02 5.894560e-02 -1.721256e-03 < Atom momenta: 3 H -3.014206e-04 -1.770055e-04 -2.454378e-04 -2.511547e-02 -1.474875e-02 -2.045078e-02 < Atom momenta: 4 H -3.518739e-04 -2.346292e-04 2.905640e-04 -2.931943e-02 -1.955017e-02 2.421086e-02 < Atom momenta: 5 H 3.992193e-04 2.494103e-04 -4.116198e-04 3.326442e-02 2.078178e-02 -3.429768e-02 < Atom momenta: 6 H 4.127022e-04 2.589294e-04 4.152994e-04 3.438787e-02 2.157495e-02 3.460427e-02 < Atom momenta: 7 H 3.757122e-04 -6.016564e-04 -4.965569e-06 3.130573e-02 -5.013223e-02 -4.137495e-04 < < Time in [fs]: 0.050000 < ========== DONE: MD step 1 < < ========== START: MD step 2 < ********** START: AM1-SCF ********** < | RMS density | DIIS error | DIIS on/off | damping on/off | < < < < AM1-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.235244e+00 -3.361297e+01 < Energy of MO: 1 occ -8.656208e-01 -2.355493e+01 < Energy of MO: 2 occ -5.570942e-01 -1.515943e+01 < Energy of MO: 3 occ -5.516830e-01 -1.501218e+01 < Energy of MO: 4 occ -4.786144e-01 -1.302387e+01 < Energy of MO: 5 occ -4.379825e-01 -1.191820e+01 < Energy of MO: 6 occ -4.317622e-01 -1.174894e+01 < Energy of MO: 7 unocc 1.524563e-01 4.148580e+00 < Energy of MO: 8 unocc 1.566387e-01 4.262391e+00 < Energy of MO: 9 unocc 1.686472e-01 4.589160e+00 < Energy of MO: 10 unocc 1.840847e-01 5.009240e+00 < Energy of MO: 11 unocc 1.861041e-01 5.064191e+00 < Energy of MO: 12 unocc 1.890060e-01 5.143155e+00 < Energy of MO: 13 unocc 1.950601e-01 5.307897e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.246036e+01 -3.390664e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.193232e+01 5.968136e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -1.970305e-02 -3.315693e-02 -1.357095e-02 4.088720e-02 -5.008018e-02 -8.427653e-02 -3.449391e-02 1.039249e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 7.970952e-03 -2.184658e-02 5.705646e-04 2.326230e-02 2.026014e-02 -5.552849e-02 1.450231e-03 5.912689e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -2.767401e-02 -1.131035e-02 -1.414151e-02 3.307200e-02 -7.034032e-02 -2.874804e-02 -3.594414e-02 8.406065e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.164430e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.148236e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 7.498104e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 6.945031e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 7.030729e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 7.042921e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 7.029908e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 7.579965e-02 < < ********** DONE: AM1-SCF ********** < < < ********** START: AM1-CIS ********** < ----------- START: Calculation of the CIS matrix ----------- < ----------- DONE: Calculation of the CIS matrix ----------- < < ====== START: Davidson-CIS ===== < Davidson iter=0 < < Davidson iter=1 < < Davidson iter=2 < < Davidson iter=3 < < Davidson iter=4 < < Davidson iter=5 < < Davidson iter=6 < < Davidson iter=7 < < Davidson iter=8 < < Davidson iter=9 < < Davidson iter=10 < < Davidson iter=11 < < < < Davidson for AM1-CIS met convergence criterion(^^b < < < ====== DONE: Davidson-CIS ===== < < < | i-th | e[a.u.] | e[eV] | dominant eigenvector coefficients (occ. -> vir.) | < Excitation energies: 1 2.909139e-01 7.916233e+00 7.073926e-01 (6 -> 7) < Excitation energies: 2 3.076012e-01 8.370323e+00 -6.075900e-01 (6 -> 11) < Excitation energies: 3 3.114583e-01 8.475279e+00 5.189234e-01 (5 -> 11) < Excitation energies: 4 3.126429e-01 8.507514e+00 6.433303e-01 (6 -> 12) < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total dipole moment: 0 -1.970305e-02 -3.315693e-02 -1.357095e-02 4.088720e-02 -5.008018e-02 -8.427653e-02 -3.449391e-02 1.039249e-01 < Total dipole moment: 1 -1.772051e-02 -3.353266e-02 -2.195102e-02 4.382126e-02 -4.504105e-02 -8.523155e-02 -5.579393e-02 1.113826e-01 < Total dipole moment: 2 -3.229944e-02 -8.473434e-02 5.267536e-02 1.048707e-01 -8.209702e-02 -2.153733e-01 1.338874e-01 2.665547e-01 < Total dipole moment: 3 -5.269309e-02 -6.053312e-02 2.538421e-02 8.417350e-02 -1.339325e-01 -1.538599e-01 6.452025e-02 2.139477e-01 < Total dipole moment: 4 9.399909e-02 4.027709e-02 -1.052231e-02 1.028046e-01 2.389219e-01 1.023742e-01 -2.674505e-02 2.613034e-01 < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic dipole moment: 0 7.970952e-03 -2.184658e-02 5.705646e-04 2.326230e-02 2.026014e-02 -5.552849e-02 1.450231e-03 5.912689e-02 < Electronic dipole moment: 1 9.953500e-03 -2.222232e-02 -7.809506e-03 2.557131e-02 2.529928e-02 -5.648350e-02 -1.984979e-02 6.499580e-02 < Electronic dipole moment: 2 -4.625437e-03 -7.342399e-02 6.681687e-02 9.938296e-02 -1.175669e-02 -1.866252e-01 1.698316e-01 2.526063e-01 < Electronic dipole moment: 3 -2.501908e-02 -4.922277e-02 3.952572e-02 6.790522e-02 -6.359217e-02 -1.251118e-01 1.004644e-01 1.725979e-01 < Electronic dipole moment: 4 1.216731e-01 5.158744e-02 3.619203e-03 1.322071e-01 3.092622e-01 1.311222e-01 9.199099e-03 3.360369e-01 < < | from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Transition dipole moment: 0 -> 1 -6.403590e-01 -2.928518e-01 -6.172387e-02 7.068463e-01 -1.627631e+00 -7.443553e-01 -1.568865e-01 1.796624e+00 < Transition dipole moment: 0 -> 2 -7.702064e-02 -1.176012e-01 -1.419631e+00 1.426574e+00 -1.957670e-01 -2.989126e-01 -3.608342e+00 3.625990e+00 < Transition dipole moment: 0 -> 3 3.105901e-01 1.277110e+00 -1.736071e-01 1.325751e+00 7.894415e-01 3.246090e+00 -4.412653e-01 3.369723e+00 < Transition dipole moment: 0 -> 4 9.488708e-02 2.205110e-01 1.485764e-01 2.823183e-01 2.411789e-01 5.604831e-01 3.776437e-01 7.175816e-01 < < < ********** DONE: AM1-CIS ********** < < < Energies: < | kind | [a.u.] | [eV] | < Core kinetic: 2.367618e-05 6.442667e-04 < Core repulsion: 2.193232e+01 5.968136e+02 < Electronic < (inc. core rep.): -1.216945e+01 -3.311501e+02 < Total: -1.216942e+01 -3.311495e+02 < Error: 2.946161e-07 8.016975e-06 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 3.089896e-05 3.778845e-02 -2.902790e-07 1.635102e-05 1.999679e-02 -1.536090e-07 < Atom coordinates: 1 C 2.822840e+00 -2.834301e-02 3.779378e-03 1.493783e+00 -1.499847e-02 1.999961e-03 < Atom coordinates: 2 H -6.614850e-01 1.967527e+00 1.885851e-03 -3.500428e-01 1.041170e+00 9.979494e-04 < Atom coordinates: 3 H -6.956647e-01 -9.836357e-01 -1.738594e+00 -3.681299e-01 -5.205176e-01 -9.200244e-01 < Atom coordinates: 4 H -6.992647e-01 -9.842134e-01 1.703832e+00 -3.700349e-01 -5.208233e-01 9.016288e-01 < Atom coordinates: 5 H 3.499659e+00 9.827044e-01 -1.702154e+00 1.851940e+00 5.200248e-01 -9.007409e-01 < Atom coordinates: 6 H 3.458276e+00 9.902651e-01 1.719729e+00 1.830041e+00 5.240257e-01 9.100412e-01 < Atom coordinates: 7 H 3.514961e+00 -1.965617e+00 -9.314716e-07 1.860037e+00 -1.040160e+00 -4.929135e-07 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.409688e+00 4.008515e-03 9.965583e-04 7.459748e-01 2.121215e-03 5.273559e-04 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04 < < | i-th | atom type | px[a.u.] | py[a.u.] | pz[a.u.] | | px[u] | py[u] | pz[u] | [u] = [(g/Mol)*(angst/fs)] < Atom momenta: 0 C 3.926431e-03 -7.714921e-04 -3.689071e-05 3.271647e-01 -6.428356e-02 -3.073870e-03 < Atom momenta: 1 C -4.133484e-03 3.667203e-04 -9.460693e-06 -3.444171e-01 3.055649e-02 -7.882998e-04 < Atom momenta: 2 H -8.613026e-04 1.414129e-03 -4.130206e-05 -7.176691e-02 1.178305e-01 -3.441440e-03 < Atom momenta: 3 H -6.027004e-04 -3.538165e-04 -4.905780e-04 -5.021922e-02 -2.948129e-02 -4.087677e-02 < Atom momenta: 4 H -7.035815e-04 -4.690299e-04 5.808065e-04 -5.862500e-02 -3.908130e-02 4.839494e-02 < Atom momenta: 5 H 7.982437e-04 4.985704e-04 -8.228145e-04 6.651261e-02 4.154272e-02 -6.855994e-02 < Atom momenta: 6 H 8.252174e-04 5.176034e-04 8.301684e-04 6.876016e-02 4.312862e-02 6.917270e-02 < Atom momenta: 7 H 7.511758e-04 -1.202685e-03 -9.928957e-06 6.259073e-02 -1.002122e-01 -8.273173e-04 < < Time in [fs]: 0.100000 < ========== DONE: MD step 2 < < ========== START: MD step 3 < ********** START: AM1-SCF ********** < | RMS density | DIIS error | DIIS on/off | damping on/off | < < < < AM1-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.235207e+00 -3.361196e+01 < Energy of MO: 1 occ -8.655819e-01 -2.355387e+01 < Energy of MO: 2 occ -5.570767e-01 -1.515895e+01 < Energy of MO: 3 occ -5.516683e-01 -1.501178e+01 < Energy of MO: 4 occ -4.786209e-01 -1.302404e+01 < Energy of MO: 5 occ -4.379627e-01 -1.191767e+01 < Energy of MO: 6 occ -4.317449e-01 -1.174847e+01 < Energy of MO: 7 unocc 1.524413e-01 4.148173e+00 < Energy of MO: 8 unocc 1.566228e-01 4.261958e+00 < Energy of MO: 9 unocc 1.686511e-01 4.589267e+00 < Energy of MO: 10 unocc 1.840764e-01 5.009015e+00 < Energy of MO: 11 unocc 1.860927e-01 5.063881e+00 < Energy of MO: 12 unocc 1.889938e-01 5.142824e+00 < Energy of MO: 13 unocc 1.950409e-01 5.307376e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.246037e+01 -3.390667e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.193170e+01 5.967968e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -1.965407e-02 -3.311194e-02 -1.355547e-02 4.082197e-02 -4.995567e-02 -8.416216e-02 -3.445457e-02 1.037591e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 8.003809e-03 -2.183311e-02 5.824345e-04 2.326123e-02 2.034366e-02 -5.549425e-02 1.480401e-03 5.912417e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -2.765788e-02 -1.127882e-02 -1.413790e-02 3.304619e-02 -7.029933e-02 -2.866791e-02 -3.593497e-02 8.399504e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.164442e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.148263e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 7.498299e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 6.944983e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 7.030771e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 7.042963e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 7.029949e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 7.580089e-02 < < ********** DONE: AM1-SCF ********** < < < ********** START: AM1-CIS ********** < ----------- START: Calculation of the CIS matrix ----------- < ----------- DONE: Calculation of the CIS matrix ----------- < < ====== START: Davidson-CIS ===== < Davidson iter=0 < < Davidson iter=1 < < Davidson iter=2 < < Davidson iter=3 < < Davidson iter=4 < < Davidson iter=5 < < Davidson iter=6 < < Davidson iter=7 < < Davidson iter=8 < < Davidson iter=9 < < Davidson iter=10 < < Davidson iter=11 < < < < Davidson for AM1-CIS met convergence criterion(^^b < < < ====== DONE: Davidson-CIS ===== < < < | i-th | e[a.u.] | e[eV] | dominant eigenvector coefficients (occ. -> vir.) | < Excitation energies: 1 2.908957e-01 7.915739e+00 7.073918e-01 (6 -> 7) < Excitation energies: 2 3.075892e-01 8.369995e+00 -6.078897e-01 (6 -> 11) < Excitation energies: 3 3.114443e-01 8.474897e+00 5.191121e-01 (5 -> 11) < Excitation energies: 4 3.126274e-01 8.507092e+00 6.436070e-01 (6 -> 12) < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total dipole moment: 0 -1.965407e-02 -3.311194e-02 -1.355547e-02 4.082197e-02 -4.995567e-02 -8.416216e-02 -3.445457e-02 1.037591e-01 < Total dipole moment: 1 -1.765280e-02 -3.348396e-02 -2.193807e-02 4.375015e-02 -4.486896e-02 -8.510775e-02 -5.576102e-02 1.112018e-01 < Total dipole moment: 2 -3.228224e-02 -8.467950e-02 5.276075e-02 1.048640e-01 -8.205330e-02 -2.152339e-01 1.341045e-01 2.665378e-01 < Total dipole moment: 3 -5.264068e-02 -6.049899e-02 2.541842e-02 8.412648e-02 -1.337993e-01 -1.537731e-01 6.460719e-02 2.138282e-01 < Total dipole moment: 4 9.393874e-02 4.028232e-02 -1.046985e-02 1.027461e-01 2.387685e-01 1.023875e-01 -2.661172e-02 2.611547e-01 < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic dipole moment: 0 8.003809e-03 -2.183311e-02 5.824345e-04 2.326123e-02 2.034366e-02 -5.549425e-02 1.480401e-03 5.912417e-02 < Electronic dipole moment: 1 1.000507e-02 -2.220514e-02 -7.800168e-03 2.557366e-02 2.543037e-02 -5.643984e-02 -1.982605e-02 6.500178e-02 < Electronic dipole moment: 2 -4.624366e-03 -7.340068e-02 6.689865e-02 9.942069e-02 -1.175397e-02 -1.865660e-01 1.700394e-01 2.527022e-01 < Electronic dipole moment: 3 -2.498280e-02 -4.922017e-02 3.955632e-02 6.790779e-02 -6.349995e-02 -1.251052e-01 1.005422e-01 1.726044e-01 < Electronic dipole moment: 4 1.215966e-01 5.156115e-02 3.668048e-03 1.321278e-01 3.090678e-01 1.310554e-01 9.323249e-03 3.358353e-01 < < | from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Transition dipole moment: 0 -> 1 -6.407394e-01 -2.926889e-01 -6.167849e-02 7.071195e-01 -1.628597e+00 -7.439412e-01 -1.567711e-01 1.797319e+00 < Transition dipole moment: 0 -> 2 -7.678246e-02 -1.175819e-01 -1.420497e+00 1.427422e+00 -1.951616e-01 -2.988635e-01 -3.610545e+00 3.628146e+00 < Transition dipole moment: 0 -> 3 3.095690e-01 1.278104e+00 -1.737228e-01 1.326485e+00 7.868461e-01 3.248617e+00 -4.415595e-01 3.371590e+00 < Transition dipole moment: 0 -> 4 9.477492e-02 2.213382e-01 1.494429e-01 2.833832e-01 2.408939e-01 5.625857e-01 3.798459e-01 7.202884e-01 < < < ********** DONE: AM1-CIS ********** < < < Energies: < | kind | [a.u.] | [eV] | < Core kinetic: 5.320577e-05 1.447814e-03 < Core repulsion: 2.193170e+01 5.967968e+02 < Electronic < (inc. core rep.): -1.216948e+01 -3.311509e+02 < Total: -1.216942e+01 -3.311495e+02 < Error: 2.291961e-07 6.236794e-06 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 6.951389e-05 3.778086e-02 -6.531050e-07 3.678517e-05 1.999277e-02 -3.456083e-07 < Atom coordinates: 1 C 2.822800e+00 -2.833940e-02 3.779285e-03 1.493761e+00 -1.499656e-02 1.999911e-03 < Atom coordinates: 2 H -6.615859e-01 1.967692e+00 1.881010e-03 -3.500962e-01 1.041258e+00 9.953874e-04 < Atom coordinates: 3 H -6.957354e-01 -9.836771e-01 -1.738652e+00 -3.681673e-01 -5.205395e-01 -9.200548e-01 < Atom coordinates: 4 H -6.993472e-01 -9.842684e-01 1.703900e+00 -3.700786e-01 -5.208524e-01 9.016649e-01 < Atom coordinates: 5 H 3.499752e+00 9.827628e-01 -1.702250e+00 1.851989e+00 5.200557e-01 -9.007919e-01 < Atom coordinates: 6 H 3.458373e+00 9.903258e-01 1.719826e+00 1.830092e+00 5.240578e-01 9.100927e-01 < Atom coordinates: 7 H 3.515049e+00 -1.965758e+00 -2.095430e-06 1.860084e+00 -1.040234e+00 -1.108854e-06 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.409688e+00 4.008515e-03 9.965584e-04 7.459748e-01 2.121215e-03 5.273560e-04 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04 < < | i-th | atom type | px[a.u.] | py[a.u.] | pz[a.u.] | | px[u] | py[u] | pz[u] | [u] = [(g/Mol)*(angst/fs)] < Atom momenta: 0 C 5.888176e-03 -1.156519e-03 -5.533236e-05 4.906245e-01 -9.636543e-02 -4.610496e-03 < Atom momenta: 1 C -6.198669e-03 5.498210e-04 -1.415951e-05 -5.164960e-01 4.581311e-02 -1.179822e-03 < Atom momenta: 2 H -1.291232e-03 2.119374e-03 -6.192118e-05 -1.075902e-01 1.765941e-01 -5.159501e-03 < Atom momenta: 3 H -9.037016e-04 -5.302393e-04 -7.351236e-04 -7.529975e-02 -4.418149e-02 -6.125321e-02 < Atom momenta: 4 H -1.054959e-03 -7.029748e-04 8.704069e-04 -8.790310e-02 -5.857445e-02 7.252551e-02 < Atom momenta: 5 H 1.196881e-03 7.472305e-04 -1.233160e-03 9.972852e-02 6.226200e-02 -1.027514e-01 < Atom momenta: 6 H 1.237361e-03 7.757669e-04 1.244178e-03 1.031015e-01 6.463976e-02 1.036695e-01 < Atom momenta: 7 H 1.126145e-03 -1.802460e-03 -1.488816e-05 9.383451e-02 -1.501876e-01 -1.240536e-03 < < Time in [fs]: 0.150000 < ========== DONE: MD step 3 < < ========== START: MD step 4 < ********** START: AM1-SCF ********** < | RMS density | DIIS error | DIIS on/off | damping on/off | < < < < AM1-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.235156e+00 -3.361057e+01 < Energy of MO: 1 occ -8.655277e-01 -2.355240e+01 < Energy of MO: 2 occ -5.570525e-01 -1.515829e+01 < Energy of MO: 3 occ -5.516479e-01 -1.501122e+01 < Energy of MO: 4 occ -4.786303e-01 -1.302430e+01 < Energy of MO: 5 occ -4.379350e-01 -1.191691e+01 < Energy of MO: 6 occ -4.317207e-01 -1.174781e+01 < Energy of MO: 7 unocc 1.524201e-01 4.147594e+00 < Energy of MO: 8 unocc 1.566002e-01 4.261341e+00 < Energy of MO: 9 unocc 1.686565e-01 4.589414e+00 < Energy of MO: 10 unocc 1.840647e-01 5.008695e+00 < Energy of MO: 11 unocc 1.860765e-01 5.063439e+00 < Energy of MO: 12 unocc 1.889766e-01 5.142356e+00 < Energy of MO: 13 unocc 1.950140e-01 5.306642e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.246039e+01 -3.390671e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.193084e+01 5.967733e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -1.958568e-02 -3.304924e-02 -1.353371e-02 4.073098e-02 -4.978185e-02 -8.400281e-02 -3.439926e-02 1.035278e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 8.049624e-03 -2.181451e-02 5.991444e-04 2.326002e-02 2.046011e-02 -5.544697e-02 1.522873e-03 5.912108e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -2.763531e-02 -1.123473e-02 -1.413285e-02 3.301010e-02 -7.024196e-02 -2.855584e-02 -3.592213e-02 8.390333e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.164434e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.148278e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 7.498486e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 6.944833e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 7.030753e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 7.042941e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 7.029924e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 7.580181e-02 < < ********** DONE: AM1-SCF ********** < < < ********** START: AM1-CIS ********** < ----------- START: Calculation of the CIS matrix ----------- < ----------- DONE: Calculation of the CIS matrix ----------- < < ====== START: Davidson-CIS ===== < Davidson iter=0 < < Davidson iter=1 < < Davidson iter=2 < < Davidson iter=3 < < Davidson iter=4 < < Davidson iter=5 < < Davidson iter=6 < < Davidson iter=7 < < Davidson iter=8 < < Davidson iter=9 < < Davidson iter=10 < < Davidson iter=11 < < < < Davidson for AM1-CIS met convergence criterion(^^b < < < ====== DONE: Davidson-CIS ===== < < < | i-th | e[a.u.] | e[eV] | dominant eigenvector coefficients (occ. -> vir.) | < Excitation energies: 1 2.908702e-01 7.915043e+00 7.073907e-01 (6 -> 7) < Excitation energies: 2 3.075722e-01 8.369531e+00 -6.083023e-01 (6 -> 11) < Excitation energies: 3 3.114245e-01 8.474359e+00 5.193729e-01 (5 -> 11) < Excitation energies: 4 3.126056e-01 8.506500e+00 6.439963e-01 (6 -> 12) < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total dipole moment: 0 -1.958568e-02 -3.304924e-02 -1.353371e-02 4.073098e-02 -4.978185e-02 -8.400281e-02 -3.439926e-02 1.035278e-01 < Total dipole moment: 1 -1.755846e-02 -3.341626e-02 -2.191981e-02 4.365116e-02 -4.462917e-02 -8.493567e-02 -5.571462e-02 1.109502e-01 < Total dipole moment: 2 -3.225321e-02 -8.459850e-02 5.287938e-02 1.048494e-01 -8.197949e-02 -2.150280e-01 1.344060e-01 2.665007e-01 < Total dipole moment: 3 -5.256610e-02 -6.045033e-02 2.546606e-02 8.405925e-02 -1.336097e-01 -1.536495e-01 6.472829e-02 2.136573e-01 < Total dipole moment: 4 9.385194e-02 4.028683e-02 -1.039552e-02 1.026610e-01 2.385479e-01 1.023989e-01 -2.642279e-02 2.609383e-01 < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic dipole moment: 0 8.049624e-03 -2.181451e-02 5.991444e-04 2.326002e-02 2.046011e-02 -5.544697e-02 1.522873e-03 5.912108e-02 < Electronic dipole moment: 1 1.007685e-02 -2.218153e-02 -7.786963e-03 2.557733e-02 2.561279e-02 -5.637983e-02 -1.979249e-02 6.501110e-02 < Electronic dipole moment: 2 -4.617898e-03 -7.336378e-02 6.701223e-02 9.946963e-02 -1.173753e-02 -1.864722e-01 1.703281e-01 2.528266e-01 < Electronic dipole moment: 3 -2.493079e-02 -4.921561e-02 3.959891e-02 6.791019e-02 -6.336776e-02 -1.250936e-01 1.006504e-01 1.726105e-01 < Electronic dipole moment: 4 1.214872e-01 5.152156e-02 3.737326e-03 1.320136e-01 3.087898e-01 1.309548e-01 9.499337e-03 3.355452e-01 < < | from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Transition dipole moment: 0 -> 1 -6.412718e-01 -2.924594e-01 -6.161449e-02 7.075015e-01 -1.629951e+00 -7.433578e-01 -1.566085e-01 1.798290e+00 < Transition dipole moment: 0 -> 2 -7.644817e-02 -1.175539e-01 -1.421714e+00 1.428613e+00 -1.943119e-01 -2.987924e-01 -3.613638e+00 3.631173e+00 < Transition dipole moment: 0 -> 3 3.081371e-01 1.279501e+00 -1.738829e-01 1.327519e+00 7.832067e-01 3.252167e+00 -4.419663e-01 3.374217e+00 < Transition dipole moment: 0 -> 4 9.461220e-02 2.224878e-01 1.506548e-01 2.848669e-01 2.404803e-01 5.655076e-01 3.829264e-01 7.240596e-01 < < < ********** DONE: AM1-CIS ********** < < < Energies: < | kind | [a.u.] | [eV] | < Core kinetic: 9.442517e-05 2.569460e-03 < Core repulsion: 2.193084e+01 5.967733e+02 < Electronic < (inc. core rep.): -1.216952e+01 -3.311521e+02 < Total: -1.216942e+01 -3.311495e+02 < Error: 3.309081e-07 9.004540e-06 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 1.235586e-04 3.777025e-02 -1.161020e-06 6.538440e-05 1.998716e-02 -6.143854e-07 < Atom coordinates: 1 C 2.822743e+00 -2.833435e-02 3.779155e-03 1.493731e+00 -1.499389e-02 1.999843e-03 < Atom coordinates: 2 H -6.617272e-01 1.967924e+00 1.874236e-03 -3.501709e-01 1.041381e+00 9.918027e-04 < Atom coordinates: 3 H -6.958343e-01 -9.837351e-01 -1.738732e+00 -3.682196e-01 -5.205702e-01 -9.200973e-01 < Atom coordinates: 4 H -6.994626e-01 -9.843453e-01 1.703995e+00 -3.701397e-01 -5.208931e-01 9.017152e-01 < Atom coordinates: 5 H 3.499883e+00 9.828446e-01 -1.702385e+00 1.852058e+00 5.200989e-01 -9.008633e-01 < Atom coordinates: 6 H 3.458508e+00 9.904106e-01 1.719962e+00 1.830164e+00 5.241027e-01 9.101647e-01 < Atom coordinates: 7 H 3.515172e+00 -1.965955e+00 -3.724283e-06 1.860149e+00 -1.040339e+00 -1.970806e-06 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.409688e+00 4.008516e-03 9.965585e-04 7.459748e-01 2.121215e-03 5.273560e-04 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04 < < | i-th | atom type | px[a.u.] | py[a.u.] | pz[a.u.] | | px[u] | py[u] | pz[u] | [u] = [(g/Mol)*(angst/fs)] < Atom momenta: 0 C 7.848172e-03 -1.540687e-03 -7.377031e-05 6.539386e-01 -1.283757e-01 -6.146814e-03 < Atom momenta: 1 C -8.262003e-03 7.326123e-04 -1.882020e-05 -6.884206e-01 6.104396e-02 -1.568169e-03 < Atom momenta: 2 H -1.720300e-03 2.822440e-03 -8.250207e-05 -1.433417e-01 2.351761e-01 -6.874376e-03 < Atom momenta: 3 H -1.204286e-03 -7.060802e-04 -9.787779e-04 -1.003456e-01 -5.883321e-02 -8.155538e-02 < Atom momenta: 4 H -1.405845e-03 -9.362367e-04 1.159045e-03 -1.171402e-01 -7.801069e-02 9.657594e-02 < Atom momenta: 5 H 1.594939e-03 9.951414e-04 -1.642233e-03 1.328962e-01 8.291885e-02 -1.368369e-01 < Atom momenta: 6 H 1.648950e-03 1.033166e-03 1.656899e-03 1.373966e-01 8.608719e-02 1.380589e-01 < Atom momenta: 7 H 1.500373e-03 -2.400356e-03 -1.984112e-05 1.250166e-01 -2.000066e-01 -1.653235e-03 < < Time in [fs]: 0.200000 < ========== DONE: MD step 4 < < ========== START: MD step 5 < ********** START: AM1-SCF ********** < | RMS density | DIIS error | DIIS on/off | damping on/off | < < < < AM1-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.235090e+00 -3.360877e+01 < Energy of MO: 1 occ -8.654580e-01 -2.355050e+01 < Energy of MO: 2 occ -5.570212e-01 -1.515744e+01 < Energy of MO: 3 occ -5.516216e-01 -1.501051e+01 < Energy of MO: 4 occ -4.786421e-01 -1.302462e+01 < Energy of MO: 5 occ -4.378995e-01 -1.191595e+01 < Energy of MO: 6 occ -4.316896e-01 -1.174697e+01 < Energy of MO: 7 unocc 1.523929e-01 4.146856e+00 < Energy of MO: 8 unocc 1.565712e-01 4.260554e+00 < Energy of MO: 9 unocc 1.686634e-01 4.589603e+00 < Energy of MO: 10 unocc 1.840497e-01 5.008288e+00 < Energy of MO: 11 unocc 1.860559e-01 5.062878e+00 < Energy of MO: 12 unocc 1.889547e-01 5.141759e+00 < Energy of MO: 13 unocc 1.949795e-01 5.305703e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.246041e+01 -3.390676e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.192973e+01 5.967431e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -1.949768e-02 -3.296847e-02 -1.350578e-02 4.061386e-02 -4.955818e-02 -8.379751e-02 -3.432827e-02 1.032302e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 8.108614e-03 -2.179037e-02 6.205832e-04 2.325844e-02 2.061005e-02 -5.538560e-02 1.577366e-03 5.911706e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -2.760630e-02 -1.117810e-02 -1.412636e-02 3.296380e-02 -7.016823e-02 -2.841191e-02 -3.590564e-02 8.378563e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.164438e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.148313e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 7.498775e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 6.944687e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 7.030773e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 7.042966e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 7.029948e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 7.580354e-02 < < ********** DONE: AM1-SCF ********** < < < ********** START: AM1-CIS ********** < ----------- START: Calculation of the CIS matrix ----------- < ----------- DONE: Calculation of the CIS matrix ----------- < < ====== START: Davidson-CIS ===== < Davidson iter=0 < < Davidson iter=1 < < Davidson iter=2 < < Davidson iter=3 < < Davidson iter=4 < < Davidson iter=5 < < Davidson iter=6 < < Davidson iter=7 < < Davidson iter=8 < < Davidson iter=9 < < Davidson iter=10 < < Davidson iter=11 < < < < Davidson for AM1-CIS met convergence criterion(^^b < < < ====== DONE: Davidson-CIS ===== < < < | i-th | e[a.u.] | e[eV] | dominant eigenvector coefficients (occ. -> vir.) | < Excitation energies: 1 2.908375e-01 7.914153e+00 7.073890e-01 (6 -> 7) < Excitation energies: 2 3.075503e-01 8.368938e+00 -6.088301e-01 (6 -> 11) < Excitation energies: 3 3.113991e-01 8.473668e+00 5.197035e-01 (5 -> 11) < Excitation energies: 4 3.125777e-01 8.505740e+00 6.444865e-01 (6 -> 12) < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total dipole moment: 0 -1.949768e-02 -3.296847e-02 -1.350578e-02 4.061386e-02 -4.955818e-02 -8.379751e-02 -3.432827e-02 1.032302e-01 < Total dipole moment: 1 -1.743712e-02 -3.332889e-02 -2.189616e-02 4.352367e-02 -4.432074e-02 -8.471360e-02 -5.565451e-02 1.106262e-01 < Total dipole moment: 2 -3.221536e-02 -8.449440e-02 5.303009e-02 1.048300e-01 -8.188330e-02 -2.147634e-01 1.347891e-01 2.664513e-01 < Total dipole moment: 3 -5.246909e-02 -6.038648e-02 2.552575e-02 8.397081e-02 -1.333632e-01 -1.534872e-01 6.488001e-02 2.134326e-01 < Total dipole moment: 4 9.373864e-02 4.029126e-02 -1.029906e-02 1.025494e-01 2.382599e-01 1.024102e-01 -2.617761e-02 2.606547e-01 < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic dipole moment: 0 8.108614e-03 -2.179037e-02 6.205832e-04 2.325844e-02 2.061005e-02 -5.538560e-02 1.577366e-03 5.911706e-02 < Electronic dipole moment: 1 1.016918e-02 -2.215078e-02 -7.769803e-03 2.558201e-02 2.584748e-02 -5.630168e-02 -1.974887e-02 6.502299e-02 < Electronic dipole moment: 2 -4.609062e-03 -7.331630e-02 6.715645e-02 9.953146e-02 -1.171507e-02 -1.863515e-01 1.706947e-01 2.529838e-01 < Electronic dipole moment: 3 -2.486279e-02 -4.920838e-02 3.965212e-02 6.791107e-02 -6.319493e-02 -1.250752e-01 1.007856e-01 1.726128e-01 < Electronic dipole moment: 4 1.213449e-01 5.146936e-02 3.827298e-03 1.318648e-01 3.084281e-01 1.308221e-01 9.728022e-03 3.351671e-01 < < | from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Transition dipole moment: 0 -> 1 -6.419542e-01 -2.921654e-01 -6.153257e-02 7.079916e-01 -1.631685e+00 -7.426104e-01 -1.564002e-01 1.799535e+00 < Transition dipole moment: 0 -> 2 -7.602240e-02 -1.175187e-01 -1.423270e+00 1.430135e+00 -1.932297e-01 -2.987028e-01 -3.617592e+00 3.635042e+00 < Transition dipole moment: 0 -> 3 3.063121e-01 1.281283e+00 -1.740896e-01 1.328842e+00 7.785678e-01 3.256698e+00 -4.424917e-01 3.377580e+00 < Transition dipole moment: 0 -> 4 9.440296e-02 2.239611e-01 1.521975e-01 2.867657e-01 2.399484e-01 5.692526e-01 3.868474e-01 7.288859e-01 < < < ********** DONE: AM1-CIS ********** < < < Energies: < | kind | [a.u.] | [eV] | < Core kinetic: 1.472130e-04 4.005902e-03 < Core repulsion: 2.192973e+01 5.967431e+02 < Electronic < (inc. core rep.): -1.216957e+01 -3.311535e+02 < Total: -1.216942e+01 -3.311495e+02 < Error: 3.183379e-07 8.662485e-06 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 1.930172e-04 3.775662e-02 -1.813996e-06 1.021403e-04 1.997994e-02 -9.599254e-07 < Atom coordinates: 1 C 2.822670e+00 -2.832787e-02 3.778989e-03 1.493692e+00 -1.499046e-02 1.999755e-03 < Atom coordinates: 2 H -6.619086e-01 1.968222e+00 1.865533e-03 -3.502670e-01 1.041538e+00 9.871977e-04 < Atom coordinates: 3 H -6.959613e-01 -9.838096e-01 -1.738835e+00 -3.682869e-01 -5.206096e-01 -9.201520e-01 < Atom coordinates: 4 H -6.996109e-01 -9.844440e-01 1.704117e+00 -3.702181e-01 -5.209453e-01 9.017799e-01 < Atom coordinates: 5 H 3.500052e+00 9.829495e-01 -1.702558e+00 1.852147e+00 5.201545e-01 -9.009549e-01 < Atom coordinates: 6 H 3.458682e+00 9.905196e-01 1.720137e+00 1.830256e+00 5.241604e-01 9.102572e-01 < Atom coordinates: 7 H 3.515331e+00 -1.966208e+00 -5.817348e-06 1.860233e+00 -1.040473e+00 -3.078408e-06 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.409688e+00 4.008517e-03 9.965586e-04 7.459748e-01 2.121216e-03 5.273561e-04 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04 < < | i-th | atom type | px[a.u.] | py[a.u.] | pz[a.u.] | | px[u] | py[u] | pz[u] | [u] = [(g/Mol)*(angst/fs)] < Atom momenta: 0 C 9.805840e-03 -1.923712e-03 -9.220362e-05 8.170587e-01 -1.602908e-01 -7.682746e-03 < Atom momenta: 1 C -1.032287e-02 9.149926e-04 -2.343009e-05 -8.601399e-01 7.624056e-02 -1.952281e-03 < Atom momenta: 2 H -2.148219e-03 3.522607e-03 -1.030320e-04 -1.789975e-01 2.935166e-01 -8.585007e-03 < Atom momenta: 3 H -1.504317e-03 -8.811463e-04 -1.221245e-03 -1.253452e-01 -7.342036e-02 -1.017587e-01 < Atom momenta: 4 H -1.756074e-03 -1.168589e-03 1.446404e-03 -1.463226e-01 -9.737116e-02 1.205197e-01 < Atom momenta: 5 H 1.992226e-03 1.242055e-03 -2.049611e-03 1.659996e-01 1.034926e-01 -1.707812e-01 < Atom momenta: 6 H 2.059801e-03 1.289547e-03 2.067905e-03 1.716302e-01 1.074498e-01 1.723055e-01 < Atom momenta: 7 H 1.873617e-03 -2.995754e-03 -2.478577e-05 1.561166e-01 -2.496173e-01 -2.065242e-03 < < Time in [fs]: 0.250000 < ========== DONE: MD step 5 < ********** DONE: Molecular dynamics ********** > Error in am1::Am1::DoSCF: SCF did not met convergence criterion. maxIterationsSCF=50 > > key value pairs: > backtrace: > ../src/molds(+0x2a18f) [0x55bac802618f] > ../src/molds(+0x2a302) [0x55bac8026302] > ../src/molds(+0x1edc5) [0x55bac801adc5] > ../src/molds(+0xdbbcd) [0x55bac80d7bcd] > ../src/molds(+0xf305a) [0x55bac80ef05a] > ../src/molds(+0xf3640) [0x55bac80ef640] > ../src/molds(+0x29292) [0x55bac8025292] > /lib/x86_64-linux-gnu/libc.so.6(__libc_start_main+0xea) [0x7f47fa0bed0a] > ../src/molds(+0x2939a) [0x55bac802539a] < >>>>> The MolDS finished normally! <<<<< > >>>>> The MolDS finished abnormally.............. <<<<< MPI processes: 1 MKL_NUM_THREADS:2 OMP_NUM_THREADS:2 command: ../src/molds < c2h6_am1_davidsonCIS_singlet_force.in > temp.dat command: diff c2h6_am1_davidsonCIS_singlet_force.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < < < < AM1-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.235274e+00 -3.361378e+01 < Energy of MO: 1 occ -8.656521e-01 -2.355578e+01 < Energy of MO: 2 occ -5.571086e-01 -1.515982e+01 < Energy of MO: 3 occ -5.516951e-01 -1.501251e+01 < Energy of MO: 4 occ -4.786097e-01 -1.302374e+01 < Energy of MO: 5 occ -4.379987e-01 -1.191865e+01 < Energy of MO: 6 occ -4.317765e-01 -1.174933e+01 < Energy of MO: 7 unocc 1.524682e-01 4.148904e+00 < Energy of MO: 8 unocc 1.566514e-01 4.262737e+00 < Energy of MO: 9 unocc 1.686441e-01 4.589075e+00 < Energy of MO: 10 unocc 1.840915e-01 5.009425e+00 < Energy of MO: 11 unocc 1.861133e-01 5.064440e+00 < Energy of MO: 12 unocc 1.890158e-01 5.143422e+00 < Energy of MO: 13 unocc 1.950754e-01 5.308314e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.246035e+01 -3.390661e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.193282e+01 5.968271e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -1.973992e-02 -3.318982e-02 -1.358145e-02 4.093513e-02 -5.017387e-02 -8.436013e-02 -3.452062e-02 1.040467e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 7.946997e-03 -2.185424e-02 5.629465e-04 2.326111e-02 2.019926e-02 -5.554795e-02 1.430867e-03 5.912387e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -2.768691e-02 -1.133558e-02 -1.414440e-02 3.309267e-02 -7.037313e-02 -2.881219e-02 -3.595149e-02 8.411319e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.164362e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.148242e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 7.497866e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 6.944802e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 7.030497e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 7.042951e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 7.029984e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 7.579942e-02 < < ********** DONE: AM1-SCF ********** < < < ********** START: AM1-CIS ********** < ----------- START: Calculation of the CIS matrix ----------- < ----------- DONE: Calculation of the CIS matrix ----------- < < ====== START: Davidson-CIS ===== < Davidson iter=0 < < Davidson iter=1 < < Davidson iter=2 < < Davidson iter=3 < < Davidson iter=4 < < Davidson iter=5 < < Davidson iter=6 < < Davidson iter=7 < < Davidson iter=8 < < Davidson iter=9 < < Davidson iter=10 < < Davidson iter=11 < < < < Davidson for AM1-CIS met convergence criterion(^^b < < < ====== DONE: Davidson-CIS ===== < < < | i-th | e[a.u.] | e[eV] | dominant eigenvector coefficients (occ. -> vir.) | < Excitation energies: 1 2.909287e-01 7.916637e+00 7.073934e-01 (6 -> 7) < Excitation energies: 2 3.076112e-01 8.370594e+00 -6.073493e-01 (6 -> 11) < Excitation energies: 3 3.114698e-01 8.475593e+00 5.187798e-01 (5 -> 11) < Excitation energies: 4 3.126557e-01 8.507863e+00 6.431109e-01 (6 -> 12) < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total dipole moment: 0 -1.973992e-02 -3.318982e-02 -1.358145e-02 4.093513e-02 -5.017387e-02 -8.436013e-02 -3.452062e-02 1.040467e-01 < Total dipole moment: 1 -1.777068e-02 -3.356651e-02 -2.195851e-02 4.387122e-02 -4.516858e-02 -8.531756e-02 -5.581298e-02 1.115095e-01 < Total dipole moment: 2 -3.230792e-02 -8.476867e-02 5.261104e-02 1.048687e-01 -8.211857e-02 -2.154605e-01 1.337239e-01 2.665498e-01 < Total dipole moment: 3 -5.273642e-02 -6.055725e-02 2.536222e-02 8.421136e-02 -1.340426e-01 -1.539212e-01 6.446435e-02 2.140440e-01 < Total dipole moment: 4 9.404667e-02 4.027527e-02 -1.056277e-02 1.028516e-01 2.390428e-01 1.023695e-01 -2.684789e-02 2.614227e-01 < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic dipole moment: 0 7.946997e-03 -2.185424e-02 5.629465e-04 2.326111e-02 2.019926e-02 -5.554795e-02 1.430867e-03 5.912387e-02 < Electronic dipole moment: 1 9.916231e-03 -2.223092e-02 -7.814110e-03 2.556572e-02 2.520455e-02 -5.650538e-02 -1.986149e-02 6.498158e-02 < Electronic dipole moment: 2 -4.621010e-03 -7.343309e-02 6.675544e-02 9.934818e-02 -1.174544e-02 -1.866483e-01 1.696754e-01 2.525179e-01 < Electronic dipole moment: 3 -2.504951e-02 -4.922167e-02 3.950662e-02 6.790452e-02 -6.366952e-02 -1.251090e-01 1.004158e-01 1.725961e-01 < Electronic dipole moment: 4 1.217336e-01 5.161085e-02 3.581632e-03 1.322708e-01 3.094160e-01 1.311817e-01 9.103602e-03 3.361990e-01 < < | from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Transition dipole moment: 0 -> 1 -6.400540e-01 -2.929818e-01 -6.175995e-02 7.066270e-01 -1.626855e+00 -7.446857e-01 -1.569782e-01 1.796067e+00 < Transition dipole moment: 0 -> 2 -7.721138e-02 -1.176167e-01 -1.418935e+00 1.425893e+00 -1.962518e-01 -2.989520e-01 -3.606574e+00 3.624260e+00 < Transition dipole moment: 0 -> 3 3.114099e-01 1.276318e+00 -1.735116e-01 1.325168e+00 7.915252e-01 3.244079e+00 -4.410226e-01 3.368243e+00 < Transition dipole moment: 0 -> 4 9.497063e-02 2.198210e-01 1.478815e-01 2.814420e-01 2.413913e-01 5.587292e-01 3.758774e-01 7.153544e-01 < < < ********** DONE: AM1-CIS ********** < < < < ========= Initial conditions < Energies: < | kind | [a.u.] | [eV] | < Core kinetic: 0.000000e+00 0.000000e+00 < Core repulsion: 2.193282e+01 5.968271e+02 < Electronic < (inc. core rep.): -1.216942e+01 -3.311495e+02 < Total: -1.216942e+01 -3.311495e+02 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 0.000000e+00 3.779452e-02 0.000000e+00 0.000000e+00 2.000000e-02 0.000000e+00 < Atom coordinates: 1 C 2.822873e+00 -2.834589e-02 3.779452e-03 1.493800e+00 -1.500000e-02 2.000000e-03 < Atom coordinates: 2 H -6.614042e-01 1.967394e+00 1.889726e-03 -3.500000e-01 1.041100e+00 1.000000e-03 < Atom coordinates: 3 H -6.956082e-01 -9.836025e-01 -1.738548e+00 -3.681000e-01 -5.205000e-01 -9.200000e-01 < Atom coordinates: 4 H -6.991987e-01 -9.841694e-01 1.703777e+00 -3.700000e-01 -5.208000e-01 9.016000e-01 < Atom coordinates: 5 H 3.499584e+00 9.826576e-01 -1.702076e+00 1.851900e+00 5.200000e-01 -9.007000e-01 < Atom coordinates: 6 H 3.458199e+00 9.902165e-01 1.719651e+00 1.830000e+00 5.240000e-01 9.100000e-01 < Atom coordinates: 7 H 3.514891e+00 -1.965504e+00 0.000000e+00 1.860000e+00 -1.040100e+00 0.000000e+00 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.409688e+00 4.008514e-03 9.965583e-04 7.459748e-01 2.121214e-03 5.273559e-04 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04 < < | i-th | atom type | px[a.u.] | py[a.u.] | pz[a.u.] | | px[u] | py[u] | pz[u] | [u] = [(g/Mol)*(angst/fs)] < Atom momenta: 0 C 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 < Atom momenta: 1 C 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 < Atom momenta: 2 H 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 < Atom momenta: 3 H 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 < Atom momenta: 4 H 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 < Atom momenta: 5 H 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 < Atom momenta: 6 H 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 < Atom momenta: 7 H 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 < < < ========== START: MD step 1 < ********** START: AM1-SCF ********** < | RMS density | DIIS error | DIIS on/off | damping on/off | < < < < AM1-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.235266e+00 -3.361357e+01 < Energy of MO: 1 occ -8.656442e-01 -2.355557e+01 < Energy of MO: 2 occ -5.571048e-01 -1.515971e+01 < Energy of MO: 3 occ -5.516919e-01 -1.501242e+01 < Energy of MO: 4 occ -4.786106e-01 -1.302376e+01 < Energy of MO: 5 occ -4.379944e-01 -1.191853e+01 < Energy of MO: 6 occ -4.317727e-01 -1.174923e+01 < Energy of MO: 7 unocc 1.524652e-01 4.148823e+00 < Energy of MO: 8 unocc 1.566483e-01 4.262651e+00 < Energy of MO: 9 unocc 1.686448e-01 4.589094e+00 < Energy of MO: 10 unocc 1.840896e-01 5.009374e+00 < Energy of MO: 11 unocc 1.861109e-01 5.064377e+00 < Energy of MO: 12 unocc 1.890132e-01 5.143352e+00 < Energy of MO: 13 unocc 1.950715e-01 5.308208e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.246035e+01 -3.390662e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.193269e+01 5.968237e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -1.973195e-02 -3.318328e-02 -1.357987e-02 4.092546e-02 -5.015363e-02 -8.434351e-02 -3.451660e-02 1.040222e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 7.951735e-03 -2.185401e-02 5.638061e-04 2.326254e-02 2.021130e-02 -5.554736e-02 1.433052e-03 5.912749e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -2.768369e-02 -1.132927e-02 -1.414368e-02 3.308750e-02 -7.036493e-02 -2.879615e-02 -3.594965e-02 8.410005e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.164411e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.148227e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 7.497969e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 6.945006e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 7.030663e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 7.042916e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 7.029912e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 7.579913e-02 < < ********** DONE: AM1-SCF ********** < < < ********** START: AM1-CIS ********** < ----------- START: Calculation of the CIS matrix ----------- < ----------- DONE: Calculation of the CIS matrix ----------- < < ====== START: Davidson-CIS ===== < Davidson iter=0 < < Davidson iter=1 < < Davidson iter=2 < < Davidson iter=3 < < Davidson iter=4 < < Davidson iter=5 < < Davidson iter=6 < < Davidson iter=7 < < Davidson iter=8 < < Davidson iter=9 < < Davidson iter=10 < < Davidson iter=11 < < < < Davidson for AM1-CIS met convergence criterion(^^b < < < ====== DONE: Davidson-CIS ===== < < < | i-th | e[a.u.] | e[eV] | dominant eigenvector coefficients (occ. -> vir.) | < Excitation energies: 1 2.909248e-01 7.916530e+00 7.073931e-01 (6 -> 7) < Excitation energies: 2 3.076085e-01 8.370520e+00 -6.074108e-01 (6 -> 11) < Excitation energies: 3 3.114667e-01 8.475508e+00 5.188112e-01 (5 -> 11) < Excitation energies: 4 3.126522e-01 8.507768e+00 6.431622e-01 (6 -> 12) < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total dipole moment: 0 -1.973195e-02 -3.318328e-02 -1.357987e-02 4.092546e-02 -5.015363e-02 -8.434351e-02 -3.451660e-02 1.040222e-01 < Total dipole moment: 1 -1.776018e-02 -3.356072e-02 -2.195814e-02 4.386235e-02 -4.514189e-02 -8.530286e-02 -5.581205e-02 1.114870e-01 < Total dipole moment: 2 -3.230951e-02 -8.476606e-02 5.262477e-02 1.048740e-01 -8.212260e-02 -2.154539e-01 1.337589e-01 2.665632e-01 < Total dipole moment: 3 -5.272481e-02 -6.055284e-02 2.536443e-02 8.420158e-02 -1.340131e-01 -1.539100e-01 6.446996e-02 2.140191e-01 < Total dipole moment: 4 9.403490e-02 4.027448e-02 -1.055335e-02 1.028395e-01 2.390129e-01 1.023675e-01 -2.682395e-02 2.613921e-01 < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic dipole moment: 0 7.951735e-03 -2.185401e-02 5.638061e-04 2.326254e-02 2.021130e-02 -5.554736e-02 1.433052e-03 5.912749e-02 < Electronic dipole moment: 1 9.923504e-03 -2.223145e-02 -7.814466e-03 2.556910e-02 2.522304e-02 -5.650671e-02 -1.986240e-02 6.499019e-02 < Electronic dipole moment: 2 -4.625825e-03 -7.343679e-02 6.676845e-02 9.935988e-02 -1.175768e-02 -1.866577e-01 1.697085e-01 2.525477e-01 < Electronic dipole moment: 3 -2.504112e-02 -4.922357e-02 3.950811e-02 6.790367e-02 -6.364820e-02 -1.251139e-01 1.004196e-01 1.725939e-01 < Electronic dipole moment: 4 1.217186e-01 5.160375e-02 3.590327e-03 1.322545e-01 3.093779e-01 1.311637e-01 9.125704e-03 3.361575e-01 < < | from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Transition dipole moment: 0 -> 1 -6.401299e-01 -2.929499e-01 -6.175113e-02 7.066818e-01 -1.627048e+00 -7.446045e-01 -1.569557e-01 1.796206e+00 < Transition dipole moment: 0 -> 2 -7.716440e-02 -1.176130e-01 -1.419108e+00 1.426063e+00 -1.961324e-01 -2.989424e-01 -3.607013e+00 3.624690e+00 < Transition dipole moment: 0 -> 3 3.112063e-01 1.276511e+00 -1.735377e-01 1.325310e+00 7.910078e-01 3.244568e+00 -4.410890e-01 3.368602e+00 < Transition dipole moment: 0 -> 4 9.495407e-02 2.200107e-01 1.480542e-01 2.816754e-01 2.413492e-01 5.592116e-01 3.763163e-01 7.159476e-01 < < < ********** DONE: AM1-CIS ********** < < < Energies: < | kind | [a.u.] | [eV] | < Core kinetic: 5.923433e-06 1.611861e-04 < Core repulsion: 2.193269e+01 5.968237e+02 < Electronic < (inc. core rep.): -1.216943e+01 -3.311496e+02 < Total: -1.216942e+01 -3.311495e+02 < Error: 2.983706e-07 8.119141e-06 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 7.725356e-06 3.779300e-02 -7.257202e-08 4.088082e-06 1.999920e-02 -3.840346e-08 < Atom coordinates: 1 C 2.822865e+00 -2.834517e-02 3.779434e-03 1.493796e+00 -1.499962e-02 1.999990e-03 < Atom coordinates: 2 H -6.614244e-01 1.967427e+00 1.888757e-03 -3.500107e-01 1.041118e+00 9.994873e-04 < Atom coordinates: 3 H -6.956223e-01 -9.836108e-01 -1.738560e+00 -3.681075e-01 -5.205044e-01 -9.200061e-01 < Atom coordinates: 4 H -6.992152e-01 -9.841804e-01 1.703791e+00 -3.700087e-01 -5.208058e-01 9.016072e-01 < Atom coordinates: 5 H 3.499603e+00 9.826693e-01 -1.702096e+00 1.851910e+00 5.200062e-01 -9.007102e-01 < Atom coordinates: 6 H 3.458218e+00 9.902287e-01 1.719670e+00 1.830010e+00 5.240064e-01 9.100103e-01 < Atom coordinates: 7 H 3.514908e+00 -1.965532e+00 -2.328960e-07 1.860009e+00 -1.040115e+00 -1.232432e-07 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.409688e+00 4.008514e-03 9.965583e-04 7.459748e-01 2.121214e-03 5.273559e-04 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04 < < | i-th | atom type | px[a.u.] | py[a.u.] | pz[a.u.] | | px[u] | py[u] | pz[u] | [u] = [(g/Mol)*(angst/fs)] < Atom momenta: 0 C 1.963514e-03 -3.858900e-04 -1.844615e-05 1.636072e-01 -3.215378e-02 -1.537001e-03 < Atom momenta: 1 C -2.067057e-03 1.834123e-04 -4.736540e-06 -1.722348e-01 1.528259e-02 -3.946660e-04 < Atom momenta: 2 H -4.307962e-04 7.074291e-04 -2.065746e-05 -3.589553e-02 5.894560e-02 -1.721256e-03 < Atom momenta: 3 H -3.014206e-04 -1.770055e-04 -2.454378e-04 -2.511547e-02 -1.474875e-02 -2.045078e-02 < Atom momenta: 4 H -3.518739e-04 -2.346292e-04 2.905640e-04 -2.931943e-02 -1.955017e-02 2.421086e-02 < Atom momenta: 5 H 3.992193e-04 2.494103e-04 -4.116198e-04 3.326442e-02 2.078178e-02 -3.429768e-02 < Atom momenta: 6 H 4.127022e-04 2.589294e-04 4.152994e-04 3.438787e-02 2.157495e-02 3.460427e-02 < Atom momenta: 7 H 3.757122e-04 -6.016564e-04 -4.965569e-06 3.130573e-02 -5.013223e-02 -4.137495e-04 < < Time in [fs]: 0.050000 < ========== DONE: MD step 1 < < ========== START: MD step 2 < ********** START: AM1-SCF ********** < | RMS density | DIIS error | DIIS on/off | damping on/off | < < < < AM1-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.235244e+00 -3.361297e+01 < Energy of MO: 1 occ -8.656208e-01 -2.355493e+01 < Energy of MO: 2 occ -5.570942e-01 -1.515943e+01 < Energy of MO: 3 occ -5.516830e-01 -1.501218e+01 < Energy of MO: 4 occ -4.786144e-01 -1.302387e+01 < Energy of MO: 5 occ -4.379825e-01 -1.191820e+01 < Energy of MO: 6 occ -4.317622e-01 -1.174894e+01 < Energy of MO: 7 unocc 1.524563e-01 4.148580e+00 < Energy of MO: 8 unocc 1.566387e-01 4.262391e+00 < Energy of MO: 9 unocc 1.686472e-01 4.589160e+00 < Energy of MO: 10 unocc 1.840847e-01 5.009240e+00 < Energy of MO: 11 unocc 1.861041e-01 5.064191e+00 < Energy of MO: 12 unocc 1.890060e-01 5.143155e+00 < Energy of MO: 13 unocc 1.950601e-01 5.307897e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.246036e+01 -3.390664e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.193232e+01 5.968136e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -1.970305e-02 -3.315693e-02 -1.357095e-02 4.088720e-02 -5.008018e-02 -8.427653e-02 -3.449391e-02 1.039249e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 7.970952e-03 -2.184658e-02 5.705646e-04 2.326230e-02 2.026014e-02 -5.552849e-02 1.450231e-03 5.912689e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -2.767401e-02 -1.131035e-02 -1.414151e-02 3.307200e-02 -7.034032e-02 -2.874804e-02 -3.594414e-02 8.406065e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.164430e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.148236e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 7.498104e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 6.945031e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 7.030729e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 7.042921e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 7.029908e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 7.579965e-02 < < ********** DONE: AM1-SCF ********** < < < ********** START: AM1-CIS ********** < ----------- START: Calculation of the CIS matrix ----------- < ----------- DONE: Calculation of the CIS matrix ----------- < < ====== START: Davidson-CIS ===== < Davidson iter=0 < < Davidson iter=1 < < Davidson iter=2 < < Davidson iter=3 < < Davidson iter=4 < < Davidson iter=5 < < Davidson iter=6 < < Davidson iter=7 < < Davidson iter=8 < < Davidson iter=9 < < Davidson iter=10 < < Davidson iter=11 < < < < Davidson for AM1-CIS met convergence criterion(^^b < < < ====== DONE: Davidson-CIS ===== < < < | i-th | e[a.u.] | e[eV] | dominant eigenvector coefficients (occ. -> vir.) | < Excitation energies: 1 2.909139e-01 7.916233e+00 7.073926e-01 (6 -> 7) < Excitation energies: 2 3.076012e-01 8.370323e+00 -6.075900e-01 (6 -> 11) < Excitation energies: 3 3.114583e-01 8.475279e+00 5.189234e-01 (5 -> 11) < Excitation energies: 4 3.126429e-01 8.507514e+00 6.433303e-01 (6 -> 12) < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total dipole moment: 0 -1.970305e-02 -3.315693e-02 -1.357095e-02 4.088720e-02 -5.008018e-02 -8.427653e-02 -3.449391e-02 1.039249e-01 < Total dipole moment: 1 -1.772051e-02 -3.353266e-02 -2.195102e-02 4.382126e-02 -4.504105e-02 -8.523155e-02 -5.579393e-02 1.113826e-01 < Total dipole moment: 2 -3.229944e-02 -8.473434e-02 5.267536e-02 1.048707e-01 -8.209702e-02 -2.153733e-01 1.338874e-01 2.665547e-01 < Total dipole moment: 3 -5.269309e-02 -6.053312e-02 2.538421e-02 8.417350e-02 -1.339325e-01 -1.538599e-01 6.452025e-02 2.139477e-01 < Total dipole moment: 4 9.399909e-02 4.027709e-02 -1.052231e-02 1.028046e-01 2.389219e-01 1.023742e-01 -2.674505e-02 2.613034e-01 < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic dipole moment: 0 7.970952e-03 -2.184658e-02 5.705646e-04 2.326230e-02 2.026014e-02 -5.552849e-02 1.450231e-03 5.912689e-02 < Electronic dipole moment: 1 9.953500e-03 -2.222232e-02 -7.809506e-03 2.557131e-02 2.529928e-02 -5.648350e-02 -1.984979e-02 6.499580e-02 < Electronic dipole moment: 2 -4.625437e-03 -7.342399e-02 6.681687e-02 9.938296e-02 -1.175669e-02 -1.866252e-01 1.698316e-01 2.526063e-01 < Electronic dipole moment: 3 -2.501908e-02 -4.922277e-02 3.952572e-02 6.790522e-02 -6.359217e-02 -1.251118e-01 1.004644e-01 1.725979e-01 < Electronic dipole moment: 4 1.216731e-01 5.158744e-02 3.619203e-03 1.322071e-01 3.092622e-01 1.311222e-01 9.199099e-03 3.360369e-01 < < | from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Transition dipole moment: 0 -> 1 -6.403590e-01 -2.928518e-01 -6.172387e-02 7.068463e-01 -1.627631e+00 -7.443553e-01 -1.568865e-01 1.796624e+00 < Transition dipole moment: 0 -> 2 -7.702064e-02 -1.176012e-01 -1.419631e+00 1.426574e+00 -1.957670e-01 -2.989126e-01 -3.608342e+00 3.625990e+00 < Transition dipole moment: 0 -> 3 3.105901e-01 1.277110e+00 -1.736071e-01 1.325751e+00 7.894415e-01 3.246090e+00 -4.412653e-01 3.369723e+00 < Transition dipole moment: 0 -> 4 9.488708e-02 2.205110e-01 1.485764e-01 2.823183e-01 2.411789e-01 5.604831e-01 3.776437e-01 7.175816e-01 < < < ********** DONE: AM1-CIS ********** < < < Energies: < | kind | [a.u.] | [eV] | < Core kinetic: 2.367618e-05 6.442667e-04 < Core repulsion: 2.193232e+01 5.968136e+02 < Electronic < (inc. core rep.): -1.216945e+01 -3.311501e+02 < Total: -1.216942e+01 -3.311495e+02 < Error: 2.946161e-07 8.016975e-06 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 3.089896e-05 3.778845e-02 -2.902790e-07 1.635102e-05 1.999679e-02 -1.536090e-07 < Atom coordinates: 1 C 2.822840e+00 -2.834301e-02 3.779378e-03 1.493783e+00 -1.499847e-02 1.999961e-03 < Atom coordinates: 2 H -6.614850e-01 1.967527e+00 1.885851e-03 -3.500428e-01 1.041170e+00 9.979494e-04 < Atom coordinates: 3 H -6.956647e-01 -9.836357e-01 -1.738594e+00 -3.681299e-01 -5.205176e-01 -9.200244e-01 < Atom coordinates: 4 H -6.992647e-01 -9.842134e-01 1.703832e+00 -3.700349e-01 -5.208233e-01 9.016288e-01 < Atom coordinates: 5 H 3.499659e+00 9.827044e-01 -1.702154e+00 1.851940e+00 5.200248e-01 -9.007409e-01 < Atom coordinates: 6 H 3.458276e+00 9.902651e-01 1.719729e+00 1.830041e+00 5.240257e-01 9.100412e-01 < Atom coordinates: 7 H 3.514961e+00 -1.965617e+00 -9.314716e-07 1.860037e+00 -1.040160e+00 -4.929135e-07 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.409688e+00 4.008515e-03 9.965583e-04 7.459748e-01 2.121215e-03 5.273559e-04 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04 < < | i-th | atom type | px[a.u.] | py[a.u.] | pz[a.u.] | | px[u] | py[u] | pz[u] | [u] = [(g/Mol)*(angst/fs)] < Atom momenta: 0 C 3.926431e-03 -7.714921e-04 -3.689071e-05 3.271647e-01 -6.428356e-02 -3.073870e-03 < Atom momenta: 1 C -4.133484e-03 3.667203e-04 -9.460693e-06 -3.444171e-01 3.055649e-02 -7.882998e-04 < Atom momenta: 2 H -8.613026e-04 1.414129e-03 -4.130206e-05 -7.176691e-02 1.178305e-01 -3.441440e-03 < Atom momenta: 3 H -6.027004e-04 -3.538165e-04 -4.905780e-04 -5.021922e-02 -2.948129e-02 -4.087677e-02 < Atom momenta: 4 H -7.035815e-04 -4.690299e-04 5.808065e-04 -5.862500e-02 -3.908130e-02 4.839494e-02 < Atom momenta: 5 H 7.982437e-04 4.985704e-04 -8.228145e-04 6.651261e-02 4.154272e-02 -6.855994e-02 < Atom momenta: 6 H 8.252174e-04 5.176034e-04 8.301684e-04 6.876016e-02 4.312862e-02 6.917270e-02 < Atom momenta: 7 H 7.511758e-04 -1.202685e-03 -9.928957e-06 6.259073e-02 -1.002122e-01 -8.273173e-04 < < Time in [fs]: 0.100000 < ========== DONE: MD step 2 < < ========== START: MD step 3 < ********** START: AM1-SCF ********** < | RMS density | DIIS error | DIIS on/off | damping on/off | < < < < AM1-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.235207e+00 -3.361196e+01 < Energy of MO: 1 occ -8.655819e-01 -2.355387e+01 < Energy of MO: 2 occ -5.570767e-01 -1.515895e+01 < Energy of MO: 3 occ -5.516683e-01 -1.501178e+01 < Energy of MO: 4 occ -4.786209e-01 -1.302404e+01 < Energy of MO: 5 occ -4.379627e-01 -1.191767e+01 < Energy of MO: 6 occ -4.317449e-01 -1.174847e+01 < Energy of MO: 7 unocc 1.524413e-01 4.148173e+00 < Energy of MO: 8 unocc 1.566228e-01 4.261958e+00 < Energy of MO: 9 unocc 1.686511e-01 4.589267e+00 < Energy of MO: 10 unocc 1.840764e-01 5.009015e+00 < Energy of MO: 11 unocc 1.860927e-01 5.063881e+00 < Energy of MO: 12 unocc 1.889938e-01 5.142824e+00 < Energy of MO: 13 unocc 1.950409e-01 5.307376e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.246037e+01 -3.390667e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.193170e+01 5.967968e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -1.965407e-02 -3.311194e-02 -1.355547e-02 4.082197e-02 -4.995567e-02 -8.416216e-02 -3.445457e-02 1.037591e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 8.003809e-03 -2.183311e-02 5.824345e-04 2.326123e-02 2.034366e-02 -5.549425e-02 1.480401e-03 5.912417e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -2.765788e-02 -1.127882e-02 -1.413790e-02 3.304619e-02 -7.029933e-02 -2.866791e-02 -3.593497e-02 8.399504e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.164442e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.148263e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 7.498299e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 6.944983e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 7.030771e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 7.042963e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 7.029949e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 7.580089e-02 < < ********** DONE: AM1-SCF ********** < < < ********** START: AM1-CIS ********** < ----------- START: Calculation of the CIS matrix ----------- < ----------- DONE: Calculation of the CIS matrix ----------- < < ====== START: Davidson-CIS ===== < Davidson iter=0 < < Davidson iter=1 < < Davidson iter=2 < < Davidson iter=3 < < Davidson iter=4 < < Davidson iter=5 < < Davidson iter=6 < < Davidson iter=7 < < Davidson iter=8 < < Davidson iter=9 < < Davidson iter=10 < < Davidson iter=11 < < < < Davidson for AM1-CIS met convergence criterion(^^b < < < ====== DONE: Davidson-CIS ===== < < < | i-th | e[a.u.] | e[eV] | dominant eigenvector coefficients (occ. -> vir.) | < Excitation energies: 1 2.908957e-01 7.915739e+00 7.073918e-01 (6 -> 7) < Excitation energies: 2 3.075892e-01 8.369995e+00 -6.078897e-01 (6 -> 11) < Excitation energies: 3 3.114443e-01 8.474897e+00 5.191121e-01 (5 -> 11) < Excitation energies: 4 3.126274e-01 8.507092e+00 6.436070e-01 (6 -> 12) < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total dipole moment: 0 -1.965407e-02 -3.311194e-02 -1.355547e-02 4.082197e-02 -4.995567e-02 -8.416216e-02 -3.445457e-02 1.037591e-01 < Total dipole moment: 1 -1.765280e-02 -3.348396e-02 -2.193807e-02 4.375015e-02 -4.486896e-02 -8.510775e-02 -5.576102e-02 1.112018e-01 < Total dipole moment: 2 -3.228224e-02 -8.467950e-02 5.276075e-02 1.048640e-01 -8.205330e-02 -2.152339e-01 1.341045e-01 2.665378e-01 < Total dipole moment: 3 -5.264068e-02 -6.049899e-02 2.541842e-02 8.412648e-02 -1.337993e-01 -1.537731e-01 6.460719e-02 2.138282e-01 < Total dipole moment: 4 9.393874e-02 4.028232e-02 -1.046985e-02 1.027461e-01 2.387685e-01 1.023875e-01 -2.661172e-02 2.611547e-01 < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic dipole moment: 0 8.003809e-03 -2.183311e-02 5.824345e-04 2.326123e-02 2.034366e-02 -5.549425e-02 1.480401e-03 5.912417e-02 < Electronic dipole moment: 1 1.000507e-02 -2.220514e-02 -7.800168e-03 2.557366e-02 2.543037e-02 -5.643984e-02 -1.982605e-02 6.500178e-02 < Electronic dipole moment: 2 -4.624366e-03 -7.340068e-02 6.689865e-02 9.942069e-02 -1.175397e-02 -1.865660e-01 1.700394e-01 2.527022e-01 < Electronic dipole moment: 3 -2.498280e-02 -4.922017e-02 3.955632e-02 6.790779e-02 -6.349995e-02 -1.251052e-01 1.005422e-01 1.726044e-01 < Electronic dipole moment: 4 1.215966e-01 5.156115e-02 3.668048e-03 1.321278e-01 3.090678e-01 1.310554e-01 9.323249e-03 3.358353e-01 < < | from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Transition dipole moment: 0 -> 1 -6.407394e-01 -2.926889e-01 -6.167849e-02 7.071195e-01 -1.628597e+00 -7.439412e-01 -1.567711e-01 1.797319e+00 < Transition dipole moment: 0 -> 2 -7.678246e-02 -1.175819e-01 -1.420497e+00 1.427422e+00 -1.951616e-01 -2.988635e-01 -3.610545e+00 3.628146e+00 < Transition dipole moment: 0 -> 3 3.095690e-01 1.278104e+00 -1.737228e-01 1.326485e+00 7.868461e-01 3.248617e+00 -4.415595e-01 3.371590e+00 < Transition dipole moment: 0 -> 4 9.477492e-02 2.213382e-01 1.494429e-01 2.833832e-01 2.408939e-01 5.625857e-01 3.798459e-01 7.202884e-01 < < < ********** DONE: AM1-CIS ********** < < < Energies: < | kind | [a.u.] | [eV] | < Core kinetic: 5.320577e-05 1.447814e-03 < Core repulsion: 2.193170e+01 5.967968e+02 < Electronic < (inc. core rep.): -1.216948e+01 -3.311509e+02 < Total: -1.216942e+01 -3.311495e+02 < Error: 2.291961e-07 6.236794e-06 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 6.951389e-05 3.778086e-02 -6.531050e-07 3.678517e-05 1.999277e-02 -3.456083e-07 < Atom coordinates: 1 C 2.822800e+00 -2.833940e-02 3.779285e-03 1.493761e+00 -1.499656e-02 1.999911e-03 < Atom coordinates: 2 H -6.615859e-01 1.967692e+00 1.881010e-03 -3.500962e-01 1.041258e+00 9.953874e-04 < Atom coordinates: 3 H -6.957354e-01 -9.836771e-01 -1.738652e+00 -3.681673e-01 -5.205395e-01 -9.200548e-01 < Atom coordinates: 4 H -6.993472e-01 -9.842684e-01 1.703900e+00 -3.700786e-01 -5.208524e-01 9.016649e-01 < Atom coordinates: 5 H 3.499752e+00 9.827628e-01 -1.702250e+00 1.851989e+00 5.200557e-01 -9.007919e-01 < Atom coordinates: 6 H 3.458373e+00 9.903258e-01 1.719826e+00 1.830092e+00 5.240578e-01 9.100927e-01 < Atom coordinates: 7 H 3.515049e+00 -1.965758e+00 -2.095430e-06 1.860084e+00 -1.040234e+00 -1.108854e-06 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.409688e+00 4.008515e-03 9.965584e-04 7.459748e-01 2.121215e-03 5.273560e-04 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04 < < | i-th | atom type | px[a.u.] | py[a.u.] | pz[a.u.] | | px[u] | py[u] | pz[u] | [u] = [(g/Mol)*(angst/fs)] < Atom momenta: 0 C 5.888176e-03 -1.156519e-03 -5.533236e-05 4.906245e-01 -9.636543e-02 -4.610496e-03 < Atom momenta: 1 C -6.198669e-03 5.498210e-04 -1.415951e-05 -5.164960e-01 4.581311e-02 -1.179822e-03 < Atom momenta: 2 H -1.291232e-03 2.119374e-03 -6.192118e-05 -1.075902e-01 1.765941e-01 -5.159501e-03 < Atom momenta: 3 H -9.037016e-04 -5.302393e-04 -7.351236e-04 -7.529975e-02 -4.418149e-02 -6.125321e-02 < Atom momenta: 4 H -1.054959e-03 -7.029748e-04 8.704069e-04 -8.790310e-02 -5.857445e-02 7.252551e-02 < Atom momenta: 5 H 1.196881e-03 7.472305e-04 -1.233160e-03 9.972852e-02 6.226200e-02 -1.027514e-01 < Atom momenta: 6 H 1.237361e-03 7.757669e-04 1.244178e-03 1.031015e-01 6.463976e-02 1.036695e-01 < Atom momenta: 7 H 1.126145e-03 -1.802460e-03 -1.488816e-05 9.383451e-02 -1.501876e-01 -1.240536e-03 < < Time in [fs]: 0.150000 < ========== DONE: MD step 3 < < ========== START: MD step 4 < ********** START: AM1-SCF ********** < | RMS density | DIIS error | DIIS on/off | damping on/off | < < < < AM1-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.235156e+00 -3.361057e+01 < Energy of MO: 1 occ -8.655277e-01 -2.355240e+01 < Energy of MO: 2 occ -5.570525e-01 -1.515829e+01 < Energy of MO: 3 occ -5.516479e-01 -1.501122e+01 < Energy of MO: 4 occ -4.786303e-01 -1.302430e+01 < Energy of MO: 5 occ -4.379350e-01 -1.191691e+01 < Energy of MO: 6 occ -4.317207e-01 -1.174781e+01 < Energy of MO: 7 unocc 1.524201e-01 4.147594e+00 < Energy of MO: 8 unocc 1.566002e-01 4.261341e+00 < Energy of MO: 9 unocc 1.686565e-01 4.589414e+00 < Energy of MO: 10 unocc 1.840647e-01 5.008695e+00 < Energy of MO: 11 unocc 1.860765e-01 5.063439e+00 < Energy of MO: 12 unocc 1.889766e-01 5.142356e+00 < Energy of MO: 13 unocc 1.950140e-01 5.306642e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.246039e+01 -3.390671e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.193084e+01 5.967733e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -1.958568e-02 -3.304924e-02 -1.353371e-02 4.073098e-02 -4.978185e-02 -8.400281e-02 -3.439926e-02 1.035278e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 8.049624e-03 -2.181451e-02 5.991444e-04 2.326002e-02 2.046011e-02 -5.544697e-02 1.522873e-03 5.912108e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -2.763531e-02 -1.123473e-02 -1.413285e-02 3.301010e-02 -7.024196e-02 -2.855584e-02 -3.592213e-02 8.390333e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.164434e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.148278e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 7.498486e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 6.944833e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 7.030753e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 7.042941e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 7.029924e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 7.580181e-02 < < ********** DONE: AM1-SCF ********** < < < ********** START: AM1-CIS ********** < ----------- START: Calculation of the CIS matrix ----------- < ----------- DONE: Calculation of the CIS matrix ----------- < < ====== START: Davidson-CIS ===== < Davidson iter=0 < < Davidson iter=1 < < Davidson iter=2 < < Davidson iter=3 < < Davidson iter=4 < < Davidson iter=5 < < Davidson iter=6 < < Davidson iter=7 < < Davidson iter=8 < < Davidson iter=9 < < Davidson iter=10 < < Davidson iter=11 < < < < Davidson for AM1-CIS met convergence criterion(^^b < < < ====== DONE: Davidson-CIS ===== < < < | i-th | e[a.u.] | e[eV] | dominant eigenvector coefficients (occ. -> vir.) | < Excitation energies: 1 2.908702e-01 7.915043e+00 7.073907e-01 (6 -> 7) < Excitation energies: 2 3.075722e-01 8.369531e+00 -6.083023e-01 (6 -> 11) < Excitation energies: 3 3.114245e-01 8.474359e+00 5.193729e-01 (5 -> 11) < Excitation energies: 4 3.126056e-01 8.506500e+00 6.439963e-01 (6 -> 12) < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total dipole moment: 0 -1.958568e-02 -3.304924e-02 -1.353371e-02 4.073098e-02 -4.978185e-02 -8.400281e-02 -3.439926e-02 1.035278e-01 < Total dipole moment: 1 -1.755846e-02 -3.341626e-02 -2.191981e-02 4.365116e-02 -4.462917e-02 -8.493567e-02 -5.571462e-02 1.109502e-01 < Total dipole moment: 2 -3.225321e-02 -8.459850e-02 5.287938e-02 1.048494e-01 -8.197949e-02 -2.150280e-01 1.344060e-01 2.665007e-01 < Total dipole moment: 3 -5.256610e-02 -6.045033e-02 2.546606e-02 8.405925e-02 -1.336097e-01 -1.536495e-01 6.472829e-02 2.136573e-01 < Total dipole moment: 4 9.385194e-02 4.028683e-02 -1.039552e-02 1.026610e-01 2.385479e-01 1.023989e-01 -2.642279e-02 2.609383e-01 < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic dipole moment: 0 8.049624e-03 -2.181451e-02 5.991444e-04 2.326002e-02 2.046011e-02 -5.544697e-02 1.522873e-03 5.912108e-02 < Electronic dipole moment: 1 1.007685e-02 -2.218153e-02 -7.786963e-03 2.557733e-02 2.561279e-02 -5.637983e-02 -1.979249e-02 6.501110e-02 < Electronic dipole moment: 2 -4.617898e-03 -7.336378e-02 6.701223e-02 9.946963e-02 -1.173753e-02 -1.864722e-01 1.703281e-01 2.528266e-01 < Electronic dipole moment: 3 -2.493079e-02 -4.921561e-02 3.959891e-02 6.791019e-02 -6.336776e-02 -1.250936e-01 1.006504e-01 1.726105e-01 < Electronic dipole moment: 4 1.214872e-01 5.152156e-02 3.737326e-03 1.320136e-01 3.087898e-01 1.309548e-01 9.499337e-03 3.355452e-01 < < | from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Transition dipole moment: 0 -> 1 -6.412718e-01 -2.924594e-01 -6.161449e-02 7.075015e-01 -1.629951e+00 -7.433578e-01 -1.566085e-01 1.798290e+00 < Transition dipole moment: 0 -> 2 -7.644817e-02 -1.175539e-01 -1.421714e+00 1.428613e+00 -1.943119e-01 -2.987924e-01 -3.613638e+00 3.631173e+00 < Transition dipole moment: 0 -> 3 3.081371e-01 1.279501e+00 -1.738829e-01 1.327519e+00 7.832067e-01 3.252167e+00 -4.419663e-01 3.374217e+00 < Transition dipole moment: 0 -> 4 9.461220e-02 2.224878e-01 1.506548e-01 2.848669e-01 2.404803e-01 5.655076e-01 3.829264e-01 7.240596e-01 < < < ********** DONE: AM1-CIS ********** < < < Energies: < | kind | [a.u.] | [eV] | < Core kinetic: 9.442517e-05 2.569460e-03 < Core repulsion: 2.193084e+01 5.967733e+02 < Electronic < (inc. core rep.): -1.216952e+01 -3.311521e+02 < Total: -1.216942e+01 -3.311495e+02 < Error: 3.309081e-07 9.004540e-06 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 1.235586e-04 3.777025e-02 -1.161020e-06 6.538440e-05 1.998716e-02 -6.143854e-07 < Atom coordinates: 1 C 2.822743e+00 -2.833435e-02 3.779155e-03 1.493731e+00 -1.499389e-02 1.999843e-03 < Atom coordinates: 2 H -6.617272e-01 1.967924e+00 1.874236e-03 -3.501709e-01 1.041381e+00 9.918027e-04 < Atom coordinates: 3 H -6.958343e-01 -9.837351e-01 -1.738732e+00 -3.682196e-01 -5.205702e-01 -9.200973e-01 < Atom coordinates: 4 H -6.994626e-01 -9.843453e-01 1.703995e+00 -3.701397e-01 -5.208931e-01 9.017152e-01 < Atom coordinates: 5 H 3.499883e+00 9.828446e-01 -1.702385e+00 1.852058e+00 5.200989e-01 -9.008633e-01 < Atom coordinates: 6 H 3.458508e+00 9.904106e-01 1.719962e+00 1.830164e+00 5.241027e-01 9.101647e-01 < Atom coordinates: 7 H 3.515172e+00 -1.965955e+00 -3.724283e-06 1.860149e+00 -1.040339e+00 -1.970806e-06 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.409688e+00 4.008516e-03 9.965585e-04 7.459748e-01 2.121215e-03 5.273560e-04 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04 < < | i-th | atom type | px[a.u.] | py[a.u.] | pz[a.u.] | | px[u] | py[u] | pz[u] | [u] = [(g/Mol)*(angst/fs)] < Atom momenta: 0 C 7.848172e-03 -1.540687e-03 -7.377031e-05 6.539386e-01 -1.283757e-01 -6.146814e-03 < Atom momenta: 1 C -8.262003e-03 7.326123e-04 -1.882020e-05 -6.884206e-01 6.104396e-02 -1.568169e-03 < Atom momenta: 2 H -1.720300e-03 2.822440e-03 -8.250207e-05 -1.433417e-01 2.351761e-01 -6.874376e-03 < Atom momenta: 3 H -1.204286e-03 -7.060802e-04 -9.787779e-04 -1.003456e-01 -5.883321e-02 -8.155538e-02 < Atom momenta: 4 H -1.405845e-03 -9.362367e-04 1.159045e-03 -1.171402e-01 -7.801069e-02 9.657594e-02 < Atom momenta: 5 H 1.594939e-03 9.951414e-04 -1.642233e-03 1.328962e-01 8.291885e-02 -1.368369e-01 < Atom momenta: 6 H 1.648950e-03 1.033166e-03 1.656899e-03 1.373966e-01 8.608719e-02 1.380589e-01 < Atom momenta: 7 H 1.500373e-03 -2.400356e-03 -1.984112e-05 1.250166e-01 -2.000066e-01 -1.653235e-03 < < Time in [fs]: 0.200000 < ========== DONE: MD step 4 < < ========== START: MD step 5 < ********** START: AM1-SCF ********** < | RMS density | DIIS error | DIIS on/off | damping on/off | < < < < AM1-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.235090e+00 -3.360877e+01 < Energy of MO: 1 occ -8.654580e-01 -2.355050e+01 < Energy of MO: 2 occ -5.570212e-01 -1.515744e+01 < Energy of MO: 3 occ -5.516216e-01 -1.501051e+01 < Energy of MO: 4 occ -4.786421e-01 -1.302462e+01 < Energy of MO: 5 occ -4.378995e-01 -1.191595e+01 < Energy of MO: 6 occ -4.316896e-01 -1.174697e+01 < Energy of MO: 7 unocc 1.523929e-01 4.146856e+00 < Energy of MO: 8 unocc 1.565712e-01 4.260554e+00 < Energy of MO: 9 unocc 1.686634e-01 4.589603e+00 < Energy of MO: 10 unocc 1.840497e-01 5.008288e+00 < Energy of MO: 11 unocc 1.860559e-01 5.062878e+00 < Energy of MO: 12 unocc 1.889547e-01 5.141759e+00 < Energy of MO: 13 unocc 1.949795e-01 5.305703e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.246041e+01 -3.390676e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.192973e+01 5.967431e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -1.949768e-02 -3.296847e-02 -1.350578e-02 4.061386e-02 -4.955818e-02 -8.379751e-02 -3.432827e-02 1.032302e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 8.108614e-03 -2.179037e-02 6.205832e-04 2.325844e-02 2.061005e-02 -5.538560e-02 1.577366e-03 5.911706e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -2.760630e-02 -1.117810e-02 -1.412636e-02 3.296380e-02 -7.016823e-02 -2.841191e-02 -3.590564e-02 8.378563e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.164438e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.148313e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 7.498775e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 6.944687e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 7.030773e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 7.042966e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 7.029948e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 7.580354e-02 < < ********** DONE: AM1-SCF ********** < < < ********** START: AM1-CIS ********** < ----------- START: Calculation of the CIS matrix ----------- < ----------- DONE: Calculation of the CIS matrix ----------- < < ====== START: Davidson-CIS ===== < Davidson iter=0 < < Davidson iter=1 < < Davidson iter=2 < < Davidson iter=3 < < Davidson iter=4 < < Davidson iter=5 < < Davidson iter=6 < < Davidson iter=7 < < Davidson iter=8 < < Davidson iter=9 < < Davidson iter=10 < < Davidson iter=11 < < < < Davidson for AM1-CIS met convergence criterion(^^b < < < ====== DONE: Davidson-CIS ===== < < < | i-th | e[a.u.] | e[eV] | dominant eigenvector coefficients (occ. -> vir.) | < Excitation energies: 1 2.908375e-01 7.914153e+00 7.073890e-01 (6 -> 7) < Excitation energies: 2 3.075503e-01 8.368938e+00 -6.088301e-01 (6 -> 11) < Excitation energies: 3 3.113991e-01 8.473668e+00 5.197035e-01 (5 -> 11) < Excitation energies: 4 3.125777e-01 8.505740e+00 6.444865e-01 (6 -> 12) < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total dipole moment: 0 -1.949768e-02 -3.296847e-02 -1.350578e-02 4.061386e-02 -4.955818e-02 -8.379751e-02 -3.432827e-02 1.032302e-01 < Total dipole moment: 1 -1.743712e-02 -3.332889e-02 -2.189616e-02 4.352367e-02 -4.432074e-02 -8.471360e-02 -5.565451e-02 1.106262e-01 < Total dipole moment: 2 -3.221536e-02 -8.449440e-02 5.303009e-02 1.048300e-01 -8.188330e-02 -2.147634e-01 1.347891e-01 2.664513e-01 < Total dipole moment: 3 -5.246909e-02 -6.038648e-02 2.552575e-02 8.397081e-02 -1.333632e-01 -1.534872e-01 6.488001e-02 2.134326e-01 < Total dipole moment: 4 9.373864e-02 4.029126e-02 -1.029906e-02 1.025494e-01 2.382599e-01 1.024102e-01 -2.617761e-02 2.606547e-01 < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic dipole moment: 0 8.108614e-03 -2.179037e-02 6.205832e-04 2.325844e-02 2.061005e-02 -5.538560e-02 1.577366e-03 5.911706e-02 < Electronic dipole moment: 1 1.016918e-02 -2.215078e-02 -7.769803e-03 2.558201e-02 2.584748e-02 -5.630168e-02 -1.974887e-02 6.502299e-02 < Electronic dipole moment: 2 -4.609062e-03 -7.331630e-02 6.715645e-02 9.953146e-02 -1.171507e-02 -1.863515e-01 1.706947e-01 2.529838e-01 < Electronic dipole moment: 3 -2.486279e-02 -4.920838e-02 3.965212e-02 6.791107e-02 -6.319493e-02 -1.250752e-01 1.007856e-01 1.726128e-01 < Electronic dipole moment: 4 1.213449e-01 5.146936e-02 3.827298e-03 1.318648e-01 3.084281e-01 1.308221e-01 9.728022e-03 3.351671e-01 < < | from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Transition dipole moment: 0 -> 1 -6.419542e-01 -2.921654e-01 -6.153257e-02 7.079916e-01 -1.631685e+00 -7.426104e-01 -1.564002e-01 1.799535e+00 < Transition dipole moment: 0 -> 2 -7.602240e-02 -1.175187e-01 -1.423270e+00 1.430135e+00 -1.932297e-01 -2.987028e-01 -3.617592e+00 3.635042e+00 < Transition dipole moment: 0 -> 3 3.063121e-01 1.281283e+00 -1.740896e-01 1.328842e+00 7.785678e-01 3.256698e+00 -4.424917e-01 3.377580e+00 < Transition dipole moment: 0 -> 4 9.440296e-02 2.239611e-01 1.521975e-01 2.867657e-01 2.399484e-01 5.692526e-01 3.868474e-01 7.288859e-01 < < < ********** DONE: AM1-CIS ********** < < < Energies: < | kind | [a.u.] | [eV] | < Core kinetic: 1.472130e-04 4.005902e-03 < Core repulsion: 2.192973e+01 5.967431e+02 < Electronic < (inc. core rep.): -1.216957e+01 -3.311535e+02 < Total: -1.216942e+01 -3.311495e+02 < Error: 3.183379e-07 8.662485e-06 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 1.930172e-04 3.775662e-02 -1.813996e-06 1.021403e-04 1.997994e-02 -9.599254e-07 < Atom coordinates: 1 C 2.822670e+00 -2.832787e-02 3.778989e-03 1.493692e+00 -1.499046e-02 1.999755e-03 < Atom coordinates: 2 H -6.619086e-01 1.968222e+00 1.865533e-03 -3.502670e-01 1.041538e+00 9.871977e-04 < Atom coordinates: 3 H -6.959613e-01 -9.838096e-01 -1.738835e+00 -3.682869e-01 -5.206096e-01 -9.201520e-01 < Atom coordinates: 4 H -6.996109e-01 -9.844440e-01 1.704117e+00 -3.702181e-01 -5.209453e-01 9.017799e-01 < Atom coordinates: 5 H 3.500052e+00 9.829495e-01 -1.702558e+00 1.852147e+00 5.201545e-01 -9.009549e-01 < Atom coordinates: 6 H 3.458682e+00 9.905196e-01 1.720137e+00 1.830256e+00 5.241604e-01 9.102572e-01 < Atom coordinates: 7 H 3.515331e+00 -1.966208e+00 -5.817348e-06 1.860233e+00 -1.040473e+00 -3.078408e-06 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.409688e+00 4.008517e-03 9.965586e-04 7.459748e-01 2.121216e-03 5.273561e-04 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04 < < | i-th | atom type | px[a.u.] | py[a.u.] | pz[a.u.] | | px[u] | py[u] | pz[u] | [u] = [(g/Mol)*(angst/fs)] < Atom momenta: 0 C 9.805840e-03 -1.923712e-03 -9.220362e-05 8.170587e-01 -1.602908e-01 -7.682746e-03 < Atom momenta: 1 C -1.032287e-02 9.149926e-04 -2.343009e-05 -8.601399e-01 7.624056e-02 -1.952281e-03 < Atom momenta: 2 H -2.148219e-03 3.522607e-03 -1.030320e-04 -1.789975e-01 2.935166e-01 -8.585007e-03 < Atom momenta: 3 H -1.504317e-03 -8.811463e-04 -1.221245e-03 -1.253452e-01 -7.342036e-02 -1.017587e-01 < Atom momenta: 4 H -1.756074e-03 -1.168589e-03 1.446404e-03 -1.463226e-01 -9.737116e-02 1.205197e-01 < Atom momenta: 5 H 1.992226e-03 1.242055e-03 -2.049611e-03 1.659996e-01 1.034926e-01 -1.707812e-01 < Atom momenta: 6 H 2.059801e-03 1.289547e-03 2.067905e-03 1.716302e-01 1.074498e-01 1.723055e-01 < Atom momenta: 7 H 1.873617e-03 -2.995754e-03 -2.478577e-05 1.561166e-01 -2.496173e-01 -2.065242e-03 < < Time in [fs]: 0.250000 < ========== DONE: MD step 5 < ********** DONE: Molecular dynamics ********** > Error in am1::Am1::DoSCF: SCF did not met convergence criterion. maxIterationsSCF=50 > > key value pairs: > backtrace: > ../src/molds(+0x2a18f) [0x55fdc449618f] > ../src/molds(+0x2a302) [0x55fdc4496302] > ../src/molds(+0x1edc5) [0x55fdc448adc5] > ../src/molds(+0xdbbcd) [0x55fdc4547bcd] > ../src/molds(+0xf305a) [0x55fdc455f05a] > ../src/molds(+0xf3640) [0x55fdc455f640] > ../src/molds(+0x29292) [0x55fdc4495292] > /lib/x86_64-linux-gnu/libc.so.6(__libc_start_main+0xea) [0x7f2875f9ed0a] > ../src/molds(+0x2939a) [0x55fdc449539a] < >>>>> The MolDS finished normally! <<<<< > >>>>> The MolDS finished abnormally.............. <<<<< MPI processes: 2 MKL_NUM_THREADS:4 OMP_NUM_THREADS:2 command: mpirun -np 2 ../src/molds c2h6_am1_davidsonCIS_singlet_force.in > temp.dat command: diff c2h6_am1_davidsonCIS_singlet_force.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < < < < AM1-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.235274e+00 -3.361378e+01 < Energy of MO: 1 occ -8.656521e-01 -2.355578e+01 < Energy of MO: 2 occ -5.571086e-01 -1.515982e+01 < Energy of MO: 3 occ -5.516951e-01 -1.501251e+01 < Energy of MO: 4 occ -4.786097e-01 -1.302374e+01 < Energy of MO: 5 occ -4.379987e-01 -1.191865e+01 < Energy of MO: 6 occ -4.317765e-01 -1.174933e+01 < Energy of MO: 7 unocc 1.524682e-01 4.148904e+00 < Energy of MO: 8 unocc 1.566514e-01 4.262737e+00 < Energy of MO: 9 unocc 1.686441e-01 4.589075e+00 < Energy of MO: 10 unocc 1.840915e-01 5.009425e+00 < Energy of MO: 11 unocc 1.861133e-01 5.064440e+00 < Energy of MO: 12 unocc 1.890158e-01 5.143422e+00 < Energy of MO: 13 unocc 1.950754e-01 5.308314e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.246035e+01 -3.390661e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.193282e+01 5.968271e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -1.973992e-02 -3.318982e-02 -1.358145e-02 4.093513e-02 -5.017387e-02 -8.436013e-02 -3.452062e-02 1.040467e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 7.946997e-03 -2.185424e-02 5.629465e-04 2.326111e-02 2.019926e-02 -5.554795e-02 1.430867e-03 5.912387e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -2.768691e-02 -1.133558e-02 -1.414440e-02 3.309267e-02 -7.037313e-02 -2.881219e-02 -3.595149e-02 8.411319e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.164362e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.148242e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 7.497866e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 6.944802e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 7.030497e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 7.042951e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 7.029984e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 7.579942e-02 < < ********** DONE: AM1-SCF ********** < < < ********** START: AM1-CIS ********** < ----------- START: Calculation of the CIS matrix ----------- < ----------- DONE: Calculation of the CIS matrix ----------- < < ====== START: Davidson-CIS ===== < Davidson iter=0 < < Davidson iter=1 < < Davidson iter=2 < < Davidson iter=3 < < Davidson iter=4 < < Davidson iter=5 < < Davidson iter=6 < < Davidson iter=7 < < Davidson iter=8 < < Davidson iter=9 < < Davidson iter=10 < < Davidson iter=11 < < < < Davidson for AM1-CIS met convergence criterion(^^b < < < ====== DONE: Davidson-CIS ===== < < < | i-th | e[a.u.] | e[eV] | dominant eigenvector coefficients (occ. -> vir.) | < Excitation energies: 1 2.909287e-01 7.916637e+00 7.073934e-01 (6 -> 7) < Excitation energies: 2 3.076112e-01 8.370594e+00 -6.073493e-01 (6 -> 11) < Excitation energies: 3 3.114698e-01 8.475593e+00 5.187798e-01 (5 -> 11) < Excitation energies: 4 3.126557e-01 8.507863e+00 6.431109e-01 (6 -> 12) < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total dipole moment: 0 -1.973992e-02 -3.318982e-02 -1.358145e-02 4.093513e-02 -5.017387e-02 -8.436013e-02 -3.452062e-02 1.040467e-01 < Total dipole moment: 1 -1.777068e-02 -3.356651e-02 -2.195851e-02 4.387122e-02 -4.516858e-02 -8.531756e-02 -5.581298e-02 1.115095e-01 < Total dipole moment: 2 -3.230792e-02 -8.476867e-02 5.261104e-02 1.048687e-01 -8.211857e-02 -2.154605e-01 1.337239e-01 2.665498e-01 < Total dipole moment: 3 -5.273642e-02 -6.055725e-02 2.536222e-02 8.421136e-02 -1.340426e-01 -1.539212e-01 6.446435e-02 2.140440e-01 < Total dipole moment: 4 9.404667e-02 4.027527e-02 -1.056277e-02 1.028516e-01 2.390428e-01 1.023695e-01 -2.684789e-02 2.614227e-01 < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic dipole moment: 0 7.946997e-03 -2.185424e-02 5.629465e-04 2.326111e-02 2.019926e-02 -5.554795e-02 1.430867e-03 5.912387e-02 < Electronic dipole moment: 1 9.916231e-03 -2.223092e-02 -7.814110e-03 2.556572e-02 2.520455e-02 -5.650538e-02 -1.986149e-02 6.498158e-02 < Electronic dipole moment: 2 -4.621010e-03 -7.343309e-02 6.675544e-02 9.934818e-02 -1.174544e-02 -1.866483e-01 1.696754e-01 2.525179e-01 < Electronic dipole moment: 3 -2.504951e-02 -4.922167e-02 3.950662e-02 6.790452e-02 -6.366952e-02 -1.251090e-01 1.004158e-01 1.725961e-01 < Electronic dipole moment: 4 1.217336e-01 5.161085e-02 3.581632e-03 1.322708e-01 3.094160e-01 1.311817e-01 9.103602e-03 3.361990e-01 < < | from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Transition dipole moment: 0 -> 1 -6.400540e-01 -2.929818e-01 -6.175995e-02 7.066270e-01 -1.626855e+00 -7.446857e-01 -1.569782e-01 1.796067e+00 < Transition dipole moment: 0 -> 2 -7.721138e-02 -1.176167e-01 -1.418935e+00 1.425893e+00 -1.962518e-01 -2.989520e-01 -3.606574e+00 3.624260e+00 < Transition dipole moment: 0 -> 3 3.114099e-01 1.276318e+00 -1.735116e-01 1.325168e+00 7.915252e-01 3.244079e+00 -4.410226e-01 3.368243e+00 < Transition dipole moment: 0 -> 4 9.497063e-02 2.198210e-01 1.478815e-01 2.814420e-01 2.413913e-01 5.587292e-01 3.758774e-01 7.153544e-01 < < < ********** DONE: AM1-CIS ********** < < < < ========= Initial conditions < Energies: < | kind | [a.u.] | [eV] | < Core kinetic: 0.000000e+00 0.000000e+00 < Core repulsion: 2.193282e+01 5.968271e+02 < Electronic < (inc. core rep.): -1.216942e+01 -3.311495e+02 < Total: -1.216942e+01 -3.311495e+02 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 0.000000e+00 3.779452e-02 0.000000e+00 0.000000e+00 2.000000e-02 0.000000e+00 < Atom coordinates: 1 C 2.822873e+00 -2.834589e-02 3.779452e-03 1.493800e+00 -1.500000e-02 2.000000e-03 < Atom coordinates: 2 H -6.614042e-01 1.967394e+00 1.889726e-03 -3.500000e-01 1.041100e+00 1.000000e-03 < Atom coordinates: 3 H -6.956082e-01 -9.836025e-01 -1.738548e+00 -3.681000e-01 -5.205000e-01 -9.200000e-01 < Atom coordinates: 4 H -6.991987e-01 -9.841694e-01 1.703777e+00 -3.700000e-01 -5.208000e-01 9.016000e-01 < Atom coordinates: 5 H 3.499584e+00 9.826576e-01 -1.702076e+00 1.851900e+00 5.200000e-01 -9.007000e-01 < Atom coordinates: 6 H 3.458199e+00 9.902165e-01 1.719651e+00 1.830000e+00 5.240000e-01 9.100000e-01 < Atom coordinates: 7 H 3.514891e+00 -1.965504e+00 0.000000e+00 1.860000e+00 -1.040100e+00 0.000000e+00 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.409688e+00 4.008514e-03 9.965583e-04 7.459748e-01 2.121214e-03 5.273559e-04 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04 < < | i-th | atom type | px[a.u.] | py[a.u.] | pz[a.u.] | | px[u] | py[u] | pz[u] | [u] = [(g/Mol)*(angst/fs)] < Atom momenta: 0 C 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 < Atom momenta: 1 C 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 < Atom momenta: 2 H 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 < Atom momenta: 3 H 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 < Atom momenta: 4 H 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 < Atom momenta: 5 H 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 < Atom momenta: 6 H 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 < Atom momenta: 7 H 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 < < < ========== START: MD step 1 < ********** START: AM1-SCF ********** < | RMS density | DIIS error | DIIS on/off | damping on/off | < < < < AM1-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.235266e+00 -3.361357e+01 < Energy of MO: 1 occ -8.656442e-01 -2.355557e+01 < Energy of MO: 2 occ -5.571048e-01 -1.515971e+01 < Energy of MO: 3 occ -5.516919e-01 -1.501242e+01 < Energy of MO: 4 occ -4.786106e-01 -1.302376e+01 < Energy of MO: 5 occ -4.379944e-01 -1.191853e+01 < Energy of MO: 6 occ -4.317727e-01 -1.174923e+01 < Energy of MO: 7 unocc 1.524652e-01 4.148823e+00 < Energy of MO: 8 unocc 1.566483e-01 4.262651e+00 < Energy of MO: 9 unocc 1.686448e-01 4.589094e+00 < Energy of MO: 10 unocc 1.840896e-01 5.009374e+00 < Energy of MO: 11 unocc 1.861109e-01 5.064377e+00 < Energy of MO: 12 unocc 1.890132e-01 5.143352e+00 < Energy of MO: 13 unocc 1.950715e-01 5.308208e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.246035e+01 -3.390662e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.193269e+01 5.968237e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -1.973195e-02 -3.318328e-02 -1.357987e-02 4.092546e-02 -5.015363e-02 -8.434351e-02 -3.451660e-02 1.040222e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 7.951735e-03 -2.185401e-02 5.638061e-04 2.326254e-02 2.021130e-02 -5.554736e-02 1.433052e-03 5.912749e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -2.768369e-02 -1.132927e-02 -1.414368e-02 3.308750e-02 -7.036493e-02 -2.879615e-02 -3.594965e-02 8.410005e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.164411e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.148227e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 7.497969e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 6.945006e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 7.030663e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 7.042916e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 7.029912e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 7.579913e-02 < < ********** DONE: AM1-SCF ********** < < < ********** START: AM1-CIS ********** < ----------- START: Calculation of the CIS matrix ----------- < ----------- DONE: Calculation of the CIS matrix ----------- < < ====== START: Davidson-CIS ===== < Davidson iter=0 < < Davidson iter=1 < < Davidson iter=2 < < Davidson iter=3 < < Davidson iter=4 < < Davidson iter=5 < < Davidson iter=6 < < Davidson iter=7 < < Davidson iter=8 < < Davidson iter=9 < < Davidson iter=10 < < Davidson iter=11 < < < < Davidson for AM1-CIS met convergence criterion(^^b < < < ====== DONE: Davidson-CIS ===== < < < | i-th | e[a.u.] | e[eV] | dominant eigenvector coefficients (occ. -> vir.) | < Excitation energies: 1 2.909248e-01 7.916530e+00 7.073931e-01 (6 -> 7) < Excitation energies: 2 3.076085e-01 8.370520e+00 -6.074108e-01 (6 -> 11) < Excitation energies: 3 3.114667e-01 8.475508e+00 5.188112e-01 (5 -> 11) < Excitation energies: 4 3.126522e-01 8.507768e+00 6.431622e-01 (6 -> 12) < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total dipole moment: 0 -1.973195e-02 -3.318328e-02 -1.357987e-02 4.092546e-02 -5.015363e-02 -8.434351e-02 -3.451660e-02 1.040222e-01 < Total dipole moment: 1 -1.776018e-02 -3.356072e-02 -2.195814e-02 4.386235e-02 -4.514189e-02 -8.530286e-02 -5.581205e-02 1.114870e-01 < Total dipole moment: 2 -3.230951e-02 -8.476606e-02 5.262477e-02 1.048740e-01 -8.212260e-02 -2.154539e-01 1.337589e-01 2.665632e-01 < Total dipole moment: 3 -5.272481e-02 -6.055284e-02 2.536443e-02 8.420158e-02 -1.340131e-01 -1.539100e-01 6.446996e-02 2.140191e-01 < Total dipole moment: 4 9.403490e-02 4.027448e-02 -1.055335e-02 1.028395e-01 2.390129e-01 1.023675e-01 -2.682395e-02 2.613921e-01 < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic dipole moment: 0 7.951735e-03 -2.185401e-02 5.638061e-04 2.326254e-02 2.021130e-02 -5.554736e-02 1.433052e-03 5.912749e-02 < Electronic dipole moment: 1 9.923504e-03 -2.223145e-02 -7.814466e-03 2.556910e-02 2.522304e-02 -5.650671e-02 -1.986240e-02 6.499019e-02 < Electronic dipole moment: 2 -4.625825e-03 -7.343679e-02 6.676845e-02 9.935988e-02 -1.175768e-02 -1.866577e-01 1.697085e-01 2.525477e-01 < Electronic dipole moment: 3 -2.504112e-02 -4.922357e-02 3.950811e-02 6.790367e-02 -6.364820e-02 -1.251139e-01 1.004196e-01 1.725939e-01 < Electronic dipole moment: 4 1.217186e-01 5.160375e-02 3.590327e-03 1.322545e-01 3.093779e-01 1.311637e-01 9.125704e-03 3.361575e-01 < < | from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Transition dipole moment: 0 -> 1 -6.401299e-01 -2.929499e-01 -6.175113e-02 7.066818e-01 -1.627048e+00 -7.446045e-01 -1.569557e-01 1.796206e+00 < Transition dipole moment: 0 -> 2 -7.716440e-02 -1.176130e-01 -1.419108e+00 1.426063e+00 -1.961324e-01 -2.989424e-01 -3.607013e+00 3.624690e+00 < Transition dipole moment: 0 -> 3 3.112063e-01 1.276511e+00 -1.735377e-01 1.325310e+00 7.910078e-01 3.244568e+00 -4.410890e-01 3.368602e+00 < Transition dipole moment: 0 -> 4 9.495407e-02 2.200107e-01 1.480542e-01 2.816754e-01 2.413492e-01 5.592116e-01 3.763163e-01 7.159476e-01 < < < ********** DONE: AM1-CIS ********** < < < Energies: < | kind | [a.u.] | [eV] | < Core kinetic: 5.923433e-06 1.611861e-04 < Core repulsion: 2.193269e+01 5.968237e+02 < Electronic < (inc. core rep.): -1.216943e+01 -3.311496e+02 < Total: -1.216942e+01 -3.311495e+02 < Error: 2.983706e-07 8.119141e-06 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 7.725356e-06 3.779300e-02 -7.257202e-08 4.088082e-06 1.999920e-02 -3.840346e-08 < Atom coordinates: 1 C 2.822865e+00 -2.834517e-02 3.779434e-03 1.493796e+00 -1.499962e-02 1.999990e-03 < Atom coordinates: 2 H -6.614244e-01 1.967427e+00 1.888757e-03 -3.500107e-01 1.041118e+00 9.994873e-04 < Atom coordinates: 3 H -6.956223e-01 -9.836108e-01 -1.738560e+00 -3.681075e-01 -5.205044e-01 -9.200061e-01 < Atom coordinates: 4 H -6.992152e-01 -9.841804e-01 1.703791e+00 -3.700087e-01 -5.208058e-01 9.016072e-01 < Atom coordinates: 5 H 3.499603e+00 9.826693e-01 -1.702096e+00 1.851910e+00 5.200062e-01 -9.007102e-01 < Atom coordinates: 6 H 3.458218e+00 9.902287e-01 1.719670e+00 1.830010e+00 5.240064e-01 9.100103e-01 < Atom coordinates: 7 H 3.514908e+00 -1.965532e+00 -2.328960e-07 1.860009e+00 -1.040115e+00 -1.232432e-07 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.409688e+00 4.008514e-03 9.965583e-04 7.459748e-01 2.121214e-03 5.273559e-04 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04 < < | i-th | atom type | px[a.u.] | py[a.u.] | pz[a.u.] | | px[u] | py[u] | pz[u] | [u] = [(g/Mol)*(angst/fs)] < Atom momenta: 0 C 1.963514e-03 -3.858900e-04 -1.844615e-05 1.636072e-01 -3.215378e-02 -1.537001e-03 < Atom momenta: 1 C -2.067057e-03 1.834123e-04 -4.736540e-06 -1.722348e-01 1.528259e-02 -3.946660e-04 < Atom momenta: 2 H -4.307962e-04 7.074291e-04 -2.065746e-05 -3.589553e-02 5.894560e-02 -1.721256e-03 < Atom momenta: 3 H -3.014206e-04 -1.770055e-04 -2.454378e-04 -2.511547e-02 -1.474875e-02 -2.045078e-02 < Atom momenta: 4 H -3.518739e-04 -2.346292e-04 2.905640e-04 -2.931943e-02 -1.955017e-02 2.421086e-02 < Atom momenta: 5 H 3.992193e-04 2.494103e-04 -4.116198e-04 3.326442e-02 2.078178e-02 -3.429768e-02 < Atom momenta: 6 H 4.127022e-04 2.589294e-04 4.152994e-04 3.438787e-02 2.157495e-02 3.460427e-02 < Atom momenta: 7 H 3.757122e-04 -6.016564e-04 -4.965569e-06 3.130573e-02 -5.013223e-02 -4.137495e-04 < < Time in [fs]: 0.050000 < ========== DONE: MD step 1 < < ========== START: MD step 2 < ********** START: AM1-SCF ********** < | RMS density | DIIS error | DIIS on/off | damping on/off | < < < < AM1-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.235244e+00 -3.361297e+01 < Energy of MO: 1 occ -8.656208e-01 -2.355493e+01 < Energy of MO: 2 occ -5.570942e-01 -1.515943e+01 < Energy of MO: 3 occ -5.516830e-01 -1.501218e+01 < Energy of MO: 4 occ -4.786144e-01 -1.302387e+01 < Energy of MO: 5 occ -4.379825e-01 -1.191820e+01 < Energy of MO: 6 occ -4.317622e-01 -1.174894e+01 < Energy of MO: 7 unocc 1.524563e-01 4.148580e+00 < Energy of MO: 8 unocc 1.566387e-01 4.262391e+00 < Energy of MO: 9 unocc 1.686472e-01 4.589160e+00 < Energy of MO: 10 unocc 1.840847e-01 5.009240e+00 < Energy of MO: 11 unocc 1.861041e-01 5.064191e+00 < Energy of MO: 12 unocc 1.890060e-01 5.143155e+00 < Energy of MO: 13 unocc 1.950601e-01 5.307897e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.246036e+01 -3.390664e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.193232e+01 5.968136e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -1.970305e-02 -3.315693e-02 -1.357095e-02 4.088720e-02 -5.008018e-02 -8.427653e-02 -3.449391e-02 1.039249e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 7.970952e-03 -2.184658e-02 5.705646e-04 2.326230e-02 2.026014e-02 -5.552849e-02 1.450231e-03 5.912689e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -2.767401e-02 -1.131035e-02 -1.414151e-02 3.307200e-02 -7.034032e-02 -2.874804e-02 -3.594414e-02 8.406065e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.164430e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.148236e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 7.498104e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 6.945031e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 7.030729e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 7.042921e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 7.029908e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 7.579965e-02 < < ********** DONE: AM1-SCF ********** < < < ********** START: AM1-CIS ********** < ----------- START: Calculation of the CIS matrix ----------- < ----------- DONE: Calculation of the CIS matrix ----------- < < ====== START: Davidson-CIS ===== < Davidson iter=0 < < Davidson iter=1 < < Davidson iter=2 < < Davidson iter=3 < < Davidson iter=4 < < Davidson iter=5 < < Davidson iter=6 < < Davidson iter=7 < < Davidson iter=8 < < Davidson iter=9 < < Davidson iter=10 < < Davidson iter=11 < < < < Davidson for AM1-CIS met convergence criterion(^^b < < < ====== DONE: Davidson-CIS ===== < < < | i-th | e[a.u.] | e[eV] | dominant eigenvector coefficients (occ. -> vir.) | < Excitation energies: 1 2.909139e-01 7.916233e+00 7.073926e-01 (6 -> 7) < Excitation energies: 2 3.076012e-01 8.370323e+00 -6.075900e-01 (6 -> 11) < Excitation energies: 3 3.114583e-01 8.475279e+00 5.189234e-01 (5 -> 11) < Excitation energies: 4 3.126429e-01 8.507514e+00 6.433303e-01 (6 -> 12) < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total dipole moment: 0 -1.970305e-02 -3.315693e-02 -1.357095e-02 4.088720e-02 -5.008018e-02 -8.427653e-02 -3.449391e-02 1.039249e-01 < Total dipole moment: 1 -1.772051e-02 -3.353266e-02 -2.195102e-02 4.382126e-02 -4.504105e-02 -8.523155e-02 -5.579393e-02 1.113826e-01 < Total dipole moment: 2 -3.229944e-02 -8.473434e-02 5.267536e-02 1.048707e-01 -8.209702e-02 -2.153733e-01 1.338874e-01 2.665547e-01 < Total dipole moment: 3 -5.269309e-02 -6.053312e-02 2.538421e-02 8.417350e-02 -1.339325e-01 -1.538599e-01 6.452025e-02 2.139477e-01 < Total dipole moment: 4 9.399909e-02 4.027709e-02 -1.052231e-02 1.028046e-01 2.389219e-01 1.023742e-01 -2.674505e-02 2.613034e-01 < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic dipole moment: 0 7.970952e-03 -2.184658e-02 5.705646e-04 2.326230e-02 2.026014e-02 -5.552849e-02 1.450231e-03 5.912689e-02 < Electronic dipole moment: 1 9.953500e-03 -2.222232e-02 -7.809506e-03 2.557131e-02 2.529928e-02 -5.648350e-02 -1.984979e-02 6.499580e-02 < Electronic dipole moment: 2 -4.625437e-03 -7.342399e-02 6.681687e-02 9.938296e-02 -1.175669e-02 -1.866252e-01 1.698316e-01 2.526063e-01 < Electronic dipole moment: 3 -2.501908e-02 -4.922277e-02 3.952572e-02 6.790522e-02 -6.359217e-02 -1.251118e-01 1.004644e-01 1.725979e-01 < Electronic dipole moment: 4 1.216731e-01 5.158744e-02 3.619203e-03 1.322071e-01 3.092622e-01 1.311222e-01 9.199099e-03 3.360369e-01 < < | from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Transition dipole moment: 0 -> 1 -6.403590e-01 -2.928518e-01 -6.172387e-02 7.068463e-01 -1.627631e+00 -7.443553e-01 -1.568865e-01 1.796624e+00 < Transition dipole moment: 0 -> 2 -7.702064e-02 -1.176012e-01 -1.419631e+00 1.426574e+00 -1.957670e-01 -2.989126e-01 -3.608342e+00 3.625990e+00 < Transition dipole moment: 0 -> 3 3.105901e-01 1.277110e+00 -1.736071e-01 1.325751e+00 7.894415e-01 3.246090e+00 -4.412653e-01 3.369723e+00 < Transition dipole moment: 0 -> 4 9.488708e-02 2.205110e-01 1.485764e-01 2.823183e-01 2.411789e-01 5.604831e-01 3.776437e-01 7.175816e-01 < < < ********** DONE: AM1-CIS ********** < < < Energies: < | kind | [a.u.] | [eV] | < Core kinetic: 2.367618e-05 6.442667e-04 < Core repulsion: 2.193232e+01 5.968136e+02 < Electronic < (inc. core rep.): -1.216945e+01 -3.311501e+02 < Total: -1.216942e+01 -3.311495e+02 < Error: 2.946161e-07 8.016975e-06 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 3.089896e-05 3.778845e-02 -2.902790e-07 1.635102e-05 1.999679e-02 -1.536090e-07 < Atom coordinates: 1 C 2.822840e+00 -2.834301e-02 3.779378e-03 1.493783e+00 -1.499847e-02 1.999961e-03 < Atom coordinates: 2 H -6.614850e-01 1.967527e+00 1.885851e-03 -3.500428e-01 1.041170e+00 9.979494e-04 < Atom coordinates: 3 H -6.956647e-01 -9.836357e-01 -1.738594e+00 -3.681299e-01 -5.205176e-01 -9.200244e-01 < Atom coordinates: 4 H -6.992647e-01 -9.842134e-01 1.703832e+00 -3.700349e-01 -5.208233e-01 9.016288e-01 < Atom coordinates: 5 H 3.499659e+00 9.827044e-01 -1.702154e+00 1.851940e+00 5.200248e-01 -9.007409e-01 < Atom coordinates: 6 H 3.458276e+00 9.902651e-01 1.719729e+00 1.830041e+00 5.240257e-01 9.100412e-01 < Atom coordinates: 7 H 3.514961e+00 -1.965617e+00 -9.314716e-07 1.860037e+00 -1.040160e+00 -4.929135e-07 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.409688e+00 4.008515e-03 9.965583e-04 7.459748e-01 2.121215e-03 5.273559e-04 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04 < < | i-th | atom type | px[a.u.] | py[a.u.] | pz[a.u.] | | px[u] | py[u] | pz[u] | [u] = [(g/Mol)*(angst/fs)] < Atom momenta: 0 C 3.926431e-03 -7.714921e-04 -3.689071e-05 3.271647e-01 -6.428356e-02 -3.073870e-03 < Atom momenta: 1 C -4.133484e-03 3.667203e-04 -9.460693e-06 -3.444171e-01 3.055649e-02 -7.882998e-04 < Atom momenta: 2 H -8.613026e-04 1.414129e-03 -4.130206e-05 -7.176691e-02 1.178305e-01 -3.441440e-03 < Atom momenta: 3 H -6.027004e-04 -3.538165e-04 -4.905780e-04 -5.021922e-02 -2.948129e-02 -4.087677e-02 < Atom momenta: 4 H -7.035815e-04 -4.690299e-04 5.808065e-04 -5.862500e-02 -3.908130e-02 4.839494e-02 < Atom momenta: 5 H 7.982437e-04 4.985704e-04 -8.228145e-04 6.651261e-02 4.154272e-02 -6.855994e-02 < Atom momenta: 6 H 8.252174e-04 5.176034e-04 8.301684e-04 6.876016e-02 4.312862e-02 6.917270e-02 < Atom momenta: 7 H 7.511758e-04 -1.202685e-03 -9.928957e-06 6.259073e-02 -1.002122e-01 -8.273173e-04 < < Time in [fs]: 0.100000 < ========== DONE: MD step 2 < < ========== START: MD step 3 < ********** START: AM1-SCF ********** < | RMS density | DIIS error | DIIS on/off | damping on/off | < < < < AM1-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.235207e+00 -3.361196e+01 < Energy of MO: 1 occ -8.655819e-01 -2.355387e+01 < Energy of MO: 2 occ -5.570767e-01 -1.515895e+01 < Energy of MO: 3 occ -5.516683e-01 -1.501178e+01 < Energy of MO: 4 occ -4.786209e-01 -1.302404e+01 < Energy of MO: 5 occ -4.379627e-01 -1.191767e+01 < Energy of MO: 6 occ -4.317449e-01 -1.174847e+01 < Energy of MO: 7 unocc 1.524413e-01 4.148173e+00 < Energy of MO: 8 unocc 1.566228e-01 4.261958e+00 < Energy of MO: 9 unocc 1.686511e-01 4.589267e+00 < Energy of MO: 10 unocc 1.840764e-01 5.009015e+00 < Energy of MO: 11 unocc 1.860927e-01 5.063881e+00 < Energy of MO: 12 unocc 1.889938e-01 5.142824e+00 < Energy of MO: 13 unocc 1.950409e-01 5.307376e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.246037e+01 -3.390667e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.193170e+01 5.967968e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -1.965407e-02 -3.311194e-02 -1.355547e-02 4.082197e-02 -4.995567e-02 -8.416216e-02 -3.445457e-02 1.037591e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 8.003809e-03 -2.183311e-02 5.824345e-04 2.326123e-02 2.034366e-02 -5.549425e-02 1.480401e-03 5.912417e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -2.765788e-02 -1.127882e-02 -1.413790e-02 3.304619e-02 -7.029933e-02 -2.866791e-02 -3.593497e-02 8.399504e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.164442e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.148263e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 7.498299e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 6.944983e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 7.030771e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 7.042963e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 7.029949e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 7.580089e-02 < < ********** DONE: AM1-SCF ********** < < < ********** START: AM1-CIS ********** < ----------- START: Calculation of the CIS matrix ----------- < ----------- DONE: Calculation of the CIS matrix ----------- < < ====== START: Davidson-CIS ===== < Davidson iter=0 < < Davidson iter=1 < < Davidson iter=2 < < Davidson iter=3 < < Davidson iter=4 < < Davidson iter=5 < < Davidson iter=6 < < Davidson iter=7 < < Davidson iter=8 < < Davidson iter=9 < < Davidson iter=10 < < Davidson iter=11 < < < < Davidson for AM1-CIS met convergence criterion(^^b < < < ====== DONE: Davidson-CIS ===== < < < | i-th | e[a.u.] | e[eV] | dominant eigenvector coefficients (occ. -> vir.) | < Excitation energies: 1 2.908957e-01 7.915739e+00 7.073918e-01 (6 -> 7) < Excitation energies: 2 3.075892e-01 8.369995e+00 -6.078897e-01 (6 -> 11) < Excitation energies: 3 3.114443e-01 8.474897e+00 5.191121e-01 (5 -> 11) < Excitation energies: 4 3.126274e-01 8.507092e+00 6.436070e-01 (6 -> 12) < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total dipole moment: 0 -1.965407e-02 -3.311194e-02 -1.355547e-02 4.082197e-02 -4.995567e-02 -8.416216e-02 -3.445457e-02 1.037591e-01 < Total dipole moment: 1 -1.765280e-02 -3.348396e-02 -2.193807e-02 4.375015e-02 -4.486896e-02 -8.510775e-02 -5.576102e-02 1.112018e-01 < Total dipole moment: 2 -3.228224e-02 -8.467950e-02 5.276075e-02 1.048640e-01 -8.205330e-02 -2.152339e-01 1.341045e-01 2.665378e-01 < Total dipole moment: 3 -5.264068e-02 -6.049899e-02 2.541842e-02 8.412648e-02 -1.337993e-01 -1.537731e-01 6.460719e-02 2.138282e-01 < Total dipole moment: 4 9.393874e-02 4.028232e-02 -1.046985e-02 1.027461e-01 2.387685e-01 1.023875e-01 -2.661172e-02 2.611547e-01 < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic dipole moment: 0 8.003809e-03 -2.183311e-02 5.824345e-04 2.326123e-02 2.034366e-02 -5.549425e-02 1.480401e-03 5.912417e-02 < Electronic dipole moment: 1 1.000507e-02 -2.220514e-02 -7.800168e-03 2.557366e-02 2.543037e-02 -5.643984e-02 -1.982605e-02 6.500178e-02 < Electronic dipole moment: 2 -4.624366e-03 -7.340068e-02 6.689865e-02 9.942069e-02 -1.175397e-02 -1.865660e-01 1.700394e-01 2.527022e-01 < Electronic dipole moment: 3 -2.498280e-02 -4.922017e-02 3.955632e-02 6.790779e-02 -6.349995e-02 -1.251052e-01 1.005422e-01 1.726044e-01 < Electronic dipole moment: 4 1.215966e-01 5.156115e-02 3.668048e-03 1.321278e-01 3.090678e-01 1.310554e-01 9.323249e-03 3.358353e-01 < < | from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Transition dipole moment: 0 -> 1 -6.407394e-01 -2.926889e-01 -6.167849e-02 7.071195e-01 -1.628597e+00 -7.439412e-01 -1.567711e-01 1.797319e+00 < Transition dipole moment: 0 -> 2 -7.678246e-02 -1.175819e-01 -1.420497e+00 1.427422e+00 -1.951616e-01 -2.988635e-01 -3.610545e+00 3.628146e+00 < Transition dipole moment: 0 -> 3 3.095690e-01 1.278104e+00 -1.737228e-01 1.326485e+00 7.868461e-01 3.248617e+00 -4.415595e-01 3.371590e+00 < Transition dipole moment: 0 -> 4 9.477492e-02 2.213382e-01 1.494429e-01 2.833832e-01 2.408939e-01 5.625857e-01 3.798459e-01 7.202884e-01 < < < ********** DONE: AM1-CIS ********** < < < Energies: < | kind | [a.u.] | [eV] | < Core kinetic: 5.320577e-05 1.447814e-03 < Core repulsion: 2.193170e+01 5.967968e+02 < Electronic < (inc. core rep.): -1.216948e+01 -3.311509e+02 < Total: -1.216942e+01 -3.311495e+02 < Error: 2.291961e-07 6.236794e-06 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 6.951389e-05 3.778086e-02 -6.531050e-07 3.678517e-05 1.999277e-02 -3.456083e-07 < Atom coordinates: 1 C 2.822800e+00 -2.833940e-02 3.779285e-03 1.493761e+00 -1.499656e-02 1.999911e-03 < Atom coordinates: 2 H -6.615859e-01 1.967692e+00 1.881010e-03 -3.500962e-01 1.041258e+00 9.953874e-04 < Atom coordinates: 3 H -6.957354e-01 -9.836771e-01 -1.738652e+00 -3.681673e-01 -5.205395e-01 -9.200548e-01 < Atom coordinates: 4 H -6.993472e-01 -9.842684e-01 1.703900e+00 -3.700786e-01 -5.208524e-01 9.016649e-01 < Atom coordinates: 5 H 3.499752e+00 9.827628e-01 -1.702250e+00 1.851989e+00 5.200557e-01 -9.007919e-01 < Atom coordinates: 6 H 3.458373e+00 9.903258e-01 1.719826e+00 1.830092e+00 5.240578e-01 9.100927e-01 < Atom coordinates: 7 H 3.515049e+00 -1.965758e+00 -2.095430e-06 1.860084e+00 -1.040234e+00 -1.108854e-06 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.409688e+00 4.008515e-03 9.965584e-04 7.459748e-01 2.121215e-03 5.273560e-04 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04 < < | i-th | atom type | px[a.u.] | py[a.u.] | pz[a.u.] | | px[u] | py[u] | pz[u] | [u] = [(g/Mol)*(angst/fs)] < Atom momenta: 0 C 5.888176e-03 -1.156519e-03 -5.533236e-05 4.906245e-01 -9.636543e-02 -4.610496e-03 < Atom momenta: 1 C -6.198669e-03 5.498210e-04 -1.415951e-05 -5.164960e-01 4.581311e-02 -1.179822e-03 < Atom momenta: 2 H -1.291232e-03 2.119374e-03 -6.192118e-05 -1.075902e-01 1.765941e-01 -5.159501e-03 < Atom momenta: 3 H -9.037016e-04 -5.302393e-04 -7.351236e-04 -7.529975e-02 -4.418149e-02 -6.125321e-02 < Atom momenta: 4 H -1.054959e-03 -7.029748e-04 8.704069e-04 -8.790310e-02 -5.857445e-02 7.252551e-02 < Atom momenta: 5 H 1.196881e-03 7.472305e-04 -1.233160e-03 9.972852e-02 6.226200e-02 -1.027514e-01 < Atom momenta: 6 H 1.237361e-03 7.757669e-04 1.244178e-03 1.031015e-01 6.463976e-02 1.036695e-01 < Atom momenta: 7 H 1.126145e-03 -1.802460e-03 -1.488816e-05 9.383451e-02 -1.501876e-01 -1.240536e-03 < < Time in [fs]: 0.150000 < ========== DONE: MD step 3 < < ========== START: MD step 4 < ********** START: AM1-SCF ********** < | RMS density | DIIS error | DIIS on/off | damping on/off | < < < < AM1-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.235156e+00 -3.361057e+01 < Energy of MO: 1 occ -8.655277e-01 -2.355240e+01 < Energy of MO: 2 occ -5.570525e-01 -1.515829e+01 < Energy of MO: 3 occ -5.516479e-01 -1.501122e+01 < Energy of MO: 4 occ -4.786303e-01 -1.302430e+01 < Energy of MO: 5 occ -4.379350e-01 -1.191691e+01 < Energy of MO: 6 occ -4.317207e-01 -1.174781e+01 < Energy of MO: 7 unocc 1.524201e-01 4.147594e+00 < Energy of MO: 8 unocc 1.566002e-01 4.261341e+00 < Energy of MO: 9 unocc 1.686565e-01 4.589414e+00 < Energy of MO: 10 unocc 1.840647e-01 5.008695e+00 < Energy of MO: 11 unocc 1.860765e-01 5.063439e+00 < Energy of MO: 12 unocc 1.889766e-01 5.142356e+00 < Energy of MO: 13 unocc 1.950140e-01 5.306642e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.246039e+01 -3.390671e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.193084e+01 5.967733e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -1.958568e-02 -3.304924e-02 -1.353371e-02 4.073098e-02 -4.978185e-02 -8.400281e-02 -3.439926e-02 1.035278e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 8.049624e-03 -2.181451e-02 5.991444e-04 2.326002e-02 2.046011e-02 -5.544697e-02 1.522873e-03 5.912108e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -2.763531e-02 -1.123473e-02 -1.413285e-02 3.301010e-02 -7.024196e-02 -2.855584e-02 -3.592213e-02 8.390333e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.164434e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.148278e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 7.498486e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 6.944833e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 7.030753e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 7.042941e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 7.029924e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 7.580181e-02 < < ********** DONE: AM1-SCF ********** < < < ********** START: AM1-CIS ********** < ----------- START: Calculation of the CIS matrix ----------- < ----------- DONE: Calculation of the CIS matrix ----------- < < ====== START: Davidson-CIS ===== < Davidson iter=0 < < Davidson iter=1 < < Davidson iter=2 < < Davidson iter=3 < < Davidson iter=4 < < Davidson iter=5 < < Davidson iter=6 < < Davidson iter=7 < < Davidson iter=8 < < Davidson iter=9 < < Davidson iter=10 < < Davidson iter=11 < < < < Davidson for AM1-CIS met convergence criterion(^^b < < < ====== DONE: Davidson-CIS ===== < < < | i-th | e[a.u.] | e[eV] | dominant eigenvector coefficients (occ. -> vir.) | < Excitation energies: 1 2.908702e-01 7.915043e+00 7.073907e-01 (6 -> 7) < Excitation energies: 2 3.075722e-01 8.369531e+00 -6.083023e-01 (6 -> 11) < Excitation energies: 3 3.114245e-01 8.474359e+00 5.193729e-01 (5 -> 11) < Excitation energies: 4 3.126056e-01 8.506500e+00 6.439963e-01 (6 -> 12) < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total dipole moment: 0 -1.958568e-02 -3.304924e-02 -1.353371e-02 4.073098e-02 -4.978185e-02 -8.400281e-02 -3.439926e-02 1.035278e-01 < Total dipole moment: 1 -1.755846e-02 -3.341626e-02 -2.191981e-02 4.365116e-02 -4.462917e-02 -8.493567e-02 -5.571462e-02 1.109502e-01 < Total dipole moment: 2 -3.225321e-02 -8.459850e-02 5.287938e-02 1.048494e-01 -8.197949e-02 -2.150280e-01 1.344060e-01 2.665007e-01 < Total dipole moment: 3 -5.256610e-02 -6.045033e-02 2.546606e-02 8.405925e-02 -1.336097e-01 -1.536495e-01 6.472829e-02 2.136573e-01 < Total dipole moment: 4 9.385194e-02 4.028683e-02 -1.039552e-02 1.026610e-01 2.385479e-01 1.023989e-01 -2.642279e-02 2.609383e-01 < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic dipole moment: 0 8.049624e-03 -2.181451e-02 5.991444e-04 2.326002e-02 2.046011e-02 -5.544697e-02 1.522873e-03 5.912108e-02 < Electronic dipole moment: 1 1.007685e-02 -2.218153e-02 -7.786963e-03 2.557733e-02 2.561279e-02 -5.637983e-02 -1.979249e-02 6.501110e-02 < Electronic dipole moment: 2 -4.617898e-03 -7.336378e-02 6.701223e-02 9.946963e-02 -1.173753e-02 -1.864722e-01 1.703281e-01 2.528266e-01 < Electronic dipole moment: 3 -2.493079e-02 -4.921561e-02 3.959891e-02 6.791019e-02 -6.336776e-02 -1.250936e-01 1.006504e-01 1.726105e-01 < Electronic dipole moment: 4 1.214872e-01 5.152156e-02 3.737326e-03 1.320136e-01 3.087898e-01 1.309548e-01 9.499337e-03 3.355452e-01 < < | from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Transition dipole moment: 0 -> 1 -6.412718e-01 -2.924594e-01 -6.161449e-02 7.075015e-01 -1.629951e+00 -7.433578e-01 -1.566085e-01 1.798290e+00 < Transition dipole moment: 0 -> 2 -7.644817e-02 -1.175539e-01 -1.421714e+00 1.428613e+00 -1.943119e-01 -2.987924e-01 -3.613638e+00 3.631173e+00 < Transition dipole moment: 0 -> 3 3.081371e-01 1.279501e+00 -1.738829e-01 1.327519e+00 7.832067e-01 3.252167e+00 -4.419663e-01 3.374217e+00 < Transition dipole moment: 0 -> 4 9.461220e-02 2.224878e-01 1.506548e-01 2.848669e-01 2.404803e-01 5.655076e-01 3.829264e-01 7.240596e-01 < < < ********** DONE: AM1-CIS ********** < < < Energies: < | kind | [a.u.] | [eV] | < Core kinetic: 9.442517e-05 2.569460e-03 < Core repulsion: 2.193084e+01 5.967733e+02 < Electronic < (inc. core rep.): -1.216952e+01 -3.311521e+02 < Total: -1.216942e+01 -3.311495e+02 < Error: 3.309081e-07 9.004540e-06 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 1.235586e-04 3.777025e-02 -1.161020e-06 6.538440e-05 1.998716e-02 -6.143854e-07 < Atom coordinates: 1 C 2.822743e+00 -2.833435e-02 3.779155e-03 1.493731e+00 -1.499389e-02 1.999843e-03 < Atom coordinates: 2 H -6.617272e-01 1.967924e+00 1.874236e-03 -3.501709e-01 1.041381e+00 9.918027e-04 < Atom coordinates: 3 H -6.958343e-01 -9.837351e-01 -1.738732e+00 -3.682196e-01 -5.205702e-01 -9.200973e-01 < Atom coordinates: 4 H -6.994626e-01 -9.843453e-01 1.703995e+00 -3.701397e-01 -5.208931e-01 9.017152e-01 < Atom coordinates: 5 H 3.499883e+00 9.828446e-01 -1.702385e+00 1.852058e+00 5.200989e-01 -9.008633e-01 < Atom coordinates: 6 H 3.458508e+00 9.904106e-01 1.719962e+00 1.830164e+00 5.241027e-01 9.101647e-01 < Atom coordinates: 7 H 3.515172e+00 -1.965955e+00 -3.724283e-06 1.860149e+00 -1.040339e+00 -1.970806e-06 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.409688e+00 4.008516e-03 9.965585e-04 7.459748e-01 2.121215e-03 5.273560e-04 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04 < < | i-th | atom type | px[a.u.] | py[a.u.] | pz[a.u.] | | px[u] | py[u] | pz[u] | [u] = [(g/Mol)*(angst/fs)] < Atom momenta: 0 C 7.848172e-03 -1.540687e-03 -7.377031e-05 6.539386e-01 -1.283757e-01 -6.146814e-03 < Atom momenta: 1 C -8.262003e-03 7.326123e-04 -1.882020e-05 -6.884206e-01 6.104396e-02 -1.568169e-03 < Atom momenta: 2 H -1.720300e-03 2.822440e-03 -8.250207e-05 -1.433417e-01 2.351761e-01 -6.874376e-03 < Atom momenta: 3 H -1.204286e-03 -7.060802e-04 -9.787779e-04 -1.003456e-01 -5.883321e-02 -8.155538e-02 < Atom momenta: 4 H -1.405845e-03 -9.362367e-04 1.159045e-03 -1.171402e-01 -7.801069e-02 9.657594e-02 < Atom momenta: 5 H 1.594939e-03 9.951414e-04 -1.642233e-03 1.328962e-01 8.291885e-02 -1.368369e-01 < Atom momenta: 6 H 1.648950e-03 1.033166e-03 1.656899e-03 1.373966e-01 8.608719e-02 1.380589e-01 < Atom momenta: 7 H 1.500373e-03 -2.400356e-03 -1.984112e-05 1.250166e-01 -2.000066e-01 -1.653235e-03 < < Time in [fs]: 0.200000 < ========== DONE: MD step 4 < < ========== START: MD step 5 < ********** START: AM1-SCF ********** < | RMS density | DIIS error | DIIS on/off | damping on/off | < < < < AM1-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.235090e+00 -3.360877e+01 < Energy of MO: 1 occ -8.654580e-01 -2.355050e+01 < Energy of MO: 2 occ -5.570212e-01 -1.515744e+01 < Energy of MO: 3 occ -5.516216e-01 -1.501051e+01 < Energy of MO: 4 occ -4.786421e-01 -1.302462e+01 < Energy of MO: 5 occ -4.378995e-01 -1.191595e+01 < Energy of MO: 6 occ -4.316896e-01 -1.174697e+01 < Energy of MO: 7 unocc 1.523929e-01 4.146856e+00 < Energy of MO: 8 unocc 1.565712e-01 4.260554e+00 < Energy of MO: 9 unocc 1.686634e-01 4.589603e+00 < Energy of MO: 10 unocc 1.840497e-01 5.008288e+00 < Energy of MO: 11 unocc 1.860559e-01 5.062878e+00 < Energy of MO: 12 unocc 1.889547e-01 5.141759e+00 < Energy of MO: 13 unocc 1.949795e-01 5.305703e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.246041e+01 -3.390676e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.192973e+01 5.967431e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -1.949768e-02 -3.296847e-02 -1.350578e-02 4.061386e-02 -4.955818e-02 -8.379751e-02 -3.432827e-02 1.032302e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 8.108614e-03 -2.179037e-02 6.205832e-04 2.325844e-02 2.061005e-02 -5.538560e-02 1.577366e-03 5.911706e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -2.760630e-02 -1.117810e-02 -1.412636e-02 3.296380e-02 -7.016823e-02 -2.841191e-02 -3.590564e-02 8.378563e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.164438e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.148313e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 7.498775e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 6.944687e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 7.030773e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 7.042966e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 7.029948e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 7.580354e-02 < < ********** DONE: AM1-SCF ********** < < < ********** START: AM1-CIS ********** < ----------- START: Calculation of the CIS matrix ----------- < ----------- DONE: Calculation of the CIS matrix ----------- < < ====== START: Davidson-CIS ===== < Davidson iter=0 < < Davidson iter=1 < < Davidson iter=2 < < Davidson iter=3 < < Davidson iter=4 < < Davidson iter=5 < < Davidson iter=6 < < Davidson iter=7 < < Davidson iter=8 < < Davidson iter=9 < < Davidson iter=10 < < Davidson iter=11 < < < < Davidson for AM1-CIS met convergence criterion(^^b < < < ====== DONE: Davidson-CIS ===== < < < | i-th | e[a.u.] | e[eV] | dominant eigenvector coefficients (occ. -> vir.) | < Excitation energies: 1 2.908375e-01 7.914153e+00 7.073890e-01 (6 -> 7) < Excitation energies: 2 3.075503e-01 8.368938e+00 -6.088301e-01 (6 -> 11) < Excitation energies: 3 3.113991e-01 8.473668e+00 5.197035e-01 (5 -> 11) < Excitation energies: 4 3.125777e-01 8.505740e+00 6.444865e-01 (6 -> 12) < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total dipole moment: 0 -1.949768e-02 -3.296847e-02 -1.350578e-02 4.061386e-02 -4.955818e-02 -8.379751e-02 -3.432827e-02 1.032302e-01 < Total dipole moment: 1 -1.743712e-02 -3.332889e-02 -2.189616e-02 4.352367e-02 -4.432074e-02 -8.471360e-02 -5.565451e-02 1.106262e-01 < Total dipole moment: 2 -3.221536e-02 -8.449440e-02 5.303009e-02 1.048300e-01 -8.188330e-02 -2.147634e-01 1.347891e-01 2.664513e-01 < Total dipole moment: 3 -5.246909e-02 -6.038648e-02 2.552575e-02 8.397081e-02 -1.333632e-01 -1.534872e-01 6.488001e-02 2.134326e-01 < Total dipole moment: 4 9.373864e-02 4.029126e-02 -1.029906e-02 1.025494e-01 2.382599e-01 1.024102e-01 -2.617761e-02 2.606547e-01 < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic dipole moment: 0 8.108614e-03 -2.179037e-02 6.205832e-04 2.325844e-02 2.061005e-02 -5.538560e-02 1.577366e-03 5.911706e-02 < Electronic dipole moment: 1 1.016918e-02 -2.215078e-02 -7.769803e-03 2.558201e-02 2.584748e-02 -5.630168e-02 -1.974887e-02 6.502299e-02 < Electronic dipole moment: 2 -4.609062e-03 -7.331630e-02 6.715645e-02 9.953146e-02 -1.171507e-02 -1.863515e-01 1.706947e-01 2.529838e-01 < Electronic dipole moment: 3 -2.486279e-02 -4.920838e-02 3.965212e-02 6.791107e-02 -6.319493e-02 -1.250752e-01 1.007856e-01 1.726128e-01 < Electronic dipole moment: 4 1.213449e-01 5.146936e-02 3.827298e-03 1.318648e-01 3.084281e-01 1.308221e-01 9.728022e-03 3.351671e-01 < < | from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Transition dipole moment: 0 -> 1 -6.419542e-01 -2.921654e-01 -6.153257e-02 7.079916e-01 -1.631685e+00 -7.426104e-01 -1.564002e-01 1.799535e+00 < Transition dipole moment: 0 -> 2 -7.602240e-02 -1.175187e-01 -1.423270e+00 1.430135e+00 -1.932297e-01 -2.987028e-01 -3.617592e+00 3.635042e+00 < Transition dipole moment: 0 -> 3 3.063121e-01 1.281283e+00 -1.740896e-01 1.328842e+00 7.785678e-01 3.256698e+00 -4.424917e-01 3.377580e+00 < Transition dipole moment: 0 -> 4 9.440296e-02 2.239611e-01 1.521975e-01 2.867657e-01 2.399484e-01 5.692526e-01 3.868474e-01 7.288859e-01 < < < ********** DONE: AM1-CIS ********** < < < Energies: < | kind | [a.u.] | [eV] | < Core kinetic: 1.472130e-04 4.005902e-03 < Core repulsion: 2.192973e+01 5.967431e+02 < Electronic < (inc. core rep.): -1.216957e+01 -3.311535e+02 < Total: -1.216942e+01 -3.311495e+02 < Error: 3.183379e-07 8.662485e-06 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 1.930172e-04 3.775662e-02 -1.813996e-06 1.021403e-04 1.997994e-02 -9.599254e-07 < Atom coordinates: 1 C 2.822670e+00 -2.832787e-02 3.778989e-03 1.493692e+00 -1.499046e-02 1.999755e-03 < Atom coordinates: 2 H -6.619086e-01 1.968222e+00 1.865533e-03 -3.502670e-01 1.041538e+00 9.871977e-04 < Atom coordinates: 3 H -6.959613e-01 -9.838096e-01 -1.738835e+00 -3.682869e-01 -5.206096e-01 -9.201520e-01 < Atom coordinates: 4 H -6.996109e-01 -9.844440e-01 1.704117e+00 -3.702181e-01 -5.209453e-01 9.017799e-01 < Atom coordinates: 5 H 3.500052e+00 9.829495e-01 -1.702558e+00 1.852147e+00 5.201545e-01 -9.009549e-01 < Atom coordinates: 6 H 3.458682e+00 9.905196e-01 1.720137e+00 1.830256e+00 5.241604e-01 9.102572e-01 < Atom coordinates: 7 H 3.515331e+00 -1.966208e+00 -5.817348e-06 1.860233e+00 -1.040473e+00 -3.078408e-06 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.409688e+00 4.008517e-03 9.965586e-04 7.459748e-01 2.121216e-03 5.273561e-04 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.409689e+00 4.008721e-03 9.968163e-04 7.459751e-01 2.121324e-03 5.274925e-04 < < | i-th | atom type | px[a.u.] | py[a.u.] | pz[a.u.] | | px[u] | py[u] | pz[u] | [u] = [(g/Mol)*(angst/fs)] < Atom momenta: 0 C 9.805840e-03 -1.923712e-03 -9.220362e-05 8.170587e-01 -1.602908e-01 -7.682746e-03 < Atom momenta: 1 C -1.032287e-02 9.149926e-04 -2.343009e-05 -8.601399e-01 7.624056e-02 -1.952281e-03 < Atom momenta: 2 H -2.148219e-03 3.522607e-03 -1.030320e-04 -1.789975e-01 2.935166e-01 -8.585007e-03 < Atom momenta: 3 H -1.504317e-03 -8.811463e-04 -1.221245e-03 -1.253452e-01 -7.342036e-02 -1.017587e-01 < Atom momenta: 4 H -1.756074e-03 -1.168589e-03 1.446404e-03 -1.463226e-01 -9.737116e-02 1.205197e-01 < Atom momenta: 5 H 1.992226e-03 1.242055e-03 -2.049611e-03 1.659996e-01 1.034926e-01 -1.707812e-01 < Atom momenta: 6 H 2.059801e-03 1.289547e-03 2.067905e-03 1.716302e-01 1.074498e-01 1.723055e-01 < Atom momenta: 7 H 1.873617e-03 -2.995754e-03 -2.478577e-05 1.561166e-01 -2.496173e-01 -2.065242e-03 < < Time in [fs]: 0.250000 < ========== DONE: MD step 5 < ********** DONE: Molecular dynamics ********** > Error in am1::Am1::DoSCF: SCF did not met convergence criterion. maxIterationsSCF=50 > > key value pairs: > backtrace: > ../src/molds(+0x2a18f) [0x56182f2c418f] > ../src/molds(+0x2a302) [0x56182f2c4302] > ../src/molds(+0x1edc5) [0x56182f2b8dc5] > ../src/molds(+0xdbbcd) [0x56182f375bcd] > ../src/molds(+0xf305a) [0x56182f38d05a] > ../src/molds(+0xf3640) [0x56182f38d640] > ../src/molds(+0x29292) [0x56182f2c3292] > /lib/x86_64-linux-gnu/libc.so.6(__libc_start_main+0xea) [0x7fca8155ed0a] > ../src/molds(+0x2939a) [0x56182f2c339a] < >>>>> The MolDS finished normally! <<<<< > >>>>> The MolDS finished abnormally.............. <<<<< ------------------------------------------- ---------- Test of PM3/HF ------------ ------------------------------------------- >>> CH4 <<< MPI processes: 1 MKL_NUM_THREADS:1 OMP_NUM_THREADS:1 command: ../src/molds < ch4_pm3.in > temp.dat command: diff ch4_pm3.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < < < < PM3-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.108464e+00 -3.016308e+01 < Energy of MO: 1 occ -5.120541e-01 -1.393381e+01 < Energy of MO: 2 occ -5.040072e-01 -1.371484e+01 < Energy of MO: 3 occ -4.950494e-01 -1.347109e+01 < Energy of MO: 4 unocc 1.586576e-01 4.317328e+00 < Energy of MO: 5 unocc 1.671379e-01 4.548090e+00 < Energy of MO: 6 unocc 1.714483e-01 4.665382e+00 < Energy of MO: 7 unocc 1.754100e-01 4.773188e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -6.632910e+00 -1.804921e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 7.590547e+00 2.065510e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): 3.132567e-03 -7.965896e-03 -6.853233e-02 6.906482e-02 7.962192e-03 -2.024729e-02 -1.741918e-01 1.755453e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 3.132473e-03 -7.965492e-03 -1.625462e-01 1.627714e-01 7.961953e-03 -2.024626e-02 -4.131513e-01 4.137237e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: 9.401387e-08 -4.042596e-07 9.401387e-02 9.401387e-02 2.389595e-07 -1.027526e-06 2.389595e-01 2.389595e-01 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.070938e-01 < Mulliken charge(SCF): 0 1 H 1.000000e+00 2.721062e-02 < Mulliken charge(SCF): 0 2 H 1.000000e+00 2.094789e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 3.244119e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 2.649411e-02 < < ********** DONE: PM3-SCF ********** < < > Error in pm3::Pm3::DoSCF: SCF did not met convergence criterion. maxIterationsSCF=50 > > key value pairs: > backtrace: > ../src/molds(+0x2a18f) [0x55648502818f] > ../src/molds(+0x2a302) [0x556485028302] > ../src/molds(+0x1edc5) [0x55648501cdc5] > ../src/molds(+0xf2e3f) [0x5564850f0e3f] > ../src/molds(+0xf3628) [0x5564850f1628] > ../src/molds(+0x29292) [0x556485027292] > /lib/x86_64-linux-gnu/libc.so.6(__libc_start_main+0xea) [0x7fe7ad536d0a] > ../src/molds(+0x2939a) [0x55648502739a] < >>>>> The MolDS finished normally! <<<<< > >>>>> The MolDS finished abnormally.............. <<<<< MPI processes: 1 MKL_NUM_THREADS:2 OMP_NUM_THREADS:2 command: ../src/molds < ch4_pm3.in > temp.dat command: diff ch4_pm3.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < < < < PM3-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.108464e+00 -3.016308e+01 < Energy of MO: 1 occ -5.120541e-01 -1.393381e+01 < Energy of MO: 2 occ -5.040072e-01 -1.371484e+01 < Energy of MO: 3 occ -4.950494e-01 -1.347109e+01 < Energy of MO: 4 unocc 1.586576e-01 4.317328e+00 < Energy of MO: 5 unocc 1.671379e-01 4.548090e+00 < Energy of MO: 6 unocc 1.714483e-01 4.665382e+00 < Energy of MO: 7 unocc 1.754100e-01 4.773188e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -6.632910e+00 -1.804921e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 7.590547e+00 2.065510e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): 3.132567e-03 -7.965896e-03 -6.853233e-02 6.906482e-02 7.962192e-03 -2.024729e-02 -1.741918e-01 1.755453e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 3.132473e-03 -7.965492e-03 -1.625462e-01 1.627714e-01 7.961953e-03 -2.024626e-02 -4.131513e-01 4.137237e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: 9.401387e-08 -4.042596e-07 9.401387e-02 9.401387e-02 2.389595e-07 -1.027526e-06 2.389595e-01 2.389595e-01 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.070938e-01 < Mulliken charge(SCF): 0 1 H 1.000000e+00 2.721062e-02 < Mulliken charge(SCF): 0 2 H 1.000000e+00 2.094789e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 3.244119e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 2.649411e-02 < < ********** DONE: PM3-SCF ********** < < > Error in pm3::Pm3::DoSCF: SCF did not met convergence criterion. maxIterationsSCF=50 > > key value pairs: > backtrace: > ../src/molds(+0x2a18f) [0x5584b0a6c18f] > ../src/molds(+0x2a302) [0x5584b0a6c302] > ../src/molds(+0x1edc5) [0x5584b0a60dc5] > ../src/molds(+0xf2e3f) [0x5584b0b34e3f] > ../src/molds(+0xf3628) [0x5584b0b35628] > ../src/molds(+0x29292) [0x5584b0a6b292] > /lib/x86_64-linux-gnu/libc.so.6(__libc_start_main+0xea) [0x7f5d2ccb6d0a] > ../src/molds(+0x2939a) [0x5584b0a6b39a] < >>>>> The MolDS finished normally! <<<<< > >>>>> The MolDS finished abnormally.............. <<<<< MPI processes: 2 MKL_NUM_THREADS:4 OMP_NUM_THREADS:2 command: mpirun -np 2 ../src/molds ch4_pm3.in > temp.dat command: diff ch4_pm3.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < < < < PM3-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.108464e+00 -3.016308e+01 < Energy of MO: 1 occ -5.120541e-01 -1.393381e+01 < Energy of MO: 2 occ -5.040072e-01 -1.371484e+01 < Energy of MO: 3 occ -4.950494e-01 -1.347109e+01 < Energy of MO: 4 unocc 1.586576e-01 4.317328e+00 < Energy of MO: 5 unocc 1.671379e-01 4.548090e+00 < Energy of MO: 6 unocc 1.714483e-01 4.665382e+00 < Energy of MO: 7 unocc 1.754100e-01 4.773188e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -6.632910e+00 -1.804921e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 7.590547e+00 2.065510e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): 3.132567e-03 -7.965896e-03 -6.853233e-02 6.906482e-02 7.962192e-03 -2.024729e-02 -1.741918e-01 1.755453e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 3.132473e-03 -7.965492e-03 -1.625462e-01 1.627714e-01 7.961953e-03 -2.024626e-02 -4.131513e-01 4.137237e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: 9.401387e-08 -4.042596e-07 9.401387e-02 9.401387e-02 2.389595e-07 -1.027526e-06 2.389595e-01 2.389595e-01 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.070938e-01 < Mulliken charge(SCF): 0 1 H 1.000000e+00 2.721062e-02 < Mulliken charge(SCF): 0 2 H 1.000000e+00 2.094789e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 3.244119e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 2.649411e-02 < < ********** DONE: PM3-SCF ********** < < > Error in pm3::Pm3::DoSCF: SCF did not met convergence criterion. maxIterationsSCF=50 > > key value pairs: > backtrace: > ../src/molds(+0x2a18f) [0x55613d7c618f] > ../src/molds(+0x2a302) [0x55613d7c6302] > ../src/molds(+0x1edc5) [0x55613d7badc5] > ../src/molds(+0xf2e3f) [0x55613d88ee3f] > ../src/molds(+0xf3628) [0x55613d88f628] > ../src/molds(+0x29292) [0x55613d7c5292] > /lib/x86_64-linux-gnu/libc.so.6(__libc_start_main+0xea) [0x7f85af306d0a] > ../src/molds(+0x2939a) [0x55613d7c539a] < >>>>> The MolDS finished normally! <<<<< > >>>>> The MolDS finished abnormally.............. <<<<< >>> C2H6 <<< MPI processes: 1 MKL_NUM_THREADS:1 OMP_NUM_THREADS:1 command: ../src/molds < c2h6_pm3.in > temp.dat command: diff c2h6_pm3.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < Energy of MO: 0 occ -1.267346e+00 -3.448652e+01 < Energy of MO: 1 occ -8.274441e-01 -2.251608e+01 < Energy of MO: 2 occ -5.676823e-01 -1.544755e+01 < Energy of MO: 3 occ -5.623206e-01 -1.530165e+01 < Energy of MO: 4 occ -4.990213e-01 -1.357917e+01 < Energy of MO: 5 occ -4.428108e-01 -1.204959e+01 < Energy of MO: 6 occ -4.364713e-01 -1.187708e+01 < Energy of MO: 7 unocc 1.458240e-01 3.968104e+00 < Energy of MO: 8 unocc 1.466731e-01 3.991211e+00 < Energy of MO: 9 unocc 1.509548e-01 4.107723e+00 < Energy of MO: 10 unocc 1.540652e-01 4.192360e+00 < Energy of MO: 11 unocc 1.736394e-01 4.725006e+00 < Energy of MO: 12 unocc 1.783150e-01 4.852237e+00 < Energy of MO: 13 unocc 1.840269e-01 5.007667e+00 > Energy of MO: 0 occ -3.510045e+00 -9.551394e+01 > Energy of MO: 1 occ -3.065410e+00 -8.341473e+01 > Energy of MO: 2 occ -2.785450e+00 -7.579655e+01 > Energy of MO: 3 occ -2.783610e+00 -7.574649e+01 > Energy of MO: 4 occ -2.689211e+00 -7.317775e+01 > Energy of MO: 5 occ -2.630753e+00 -7.158701e+01 > Energy of MO: 6 occ -2.562924e+00 -6.974127e+01 > Energy of MO: 7 unocc -2.502274e+00 -6.809087e+01 > Energy of MO: 8 unocc -2.483355e+00 -6.757607e+01 > Energy of MO: 9 unocc -2.481353e+00 -6.752159e+01 > Energy of MO: 10 unocc -2.419834e+00 -6.584756e+01 > Energy of MO: 11 unocc -2.080647e+00 -5.661773e+01 > Energy of MO: 12 unocc -2.024323e+00 -5.508507e+01 > Energy of MO: 13 unocc -2.005299e+00 -5.456740e+01 < Electronic energy(SCF): -1.212596e+01 -3.299667e+02 > Electronic energy(SCF): 4.144028e+00 1.127656e+02 < Total Dipole moment(SCF): -1.756247e-02 -3.270272e-02 -1.363573e-02 3.954543e-02 -4.463936e-02 -8.312204e-02 -3.465858e-02 1.005145e-01 > Total Dipole moment(SCF): 6.569508e+00 -1.642166e-01 -1.821230e-02 6.571585e+00 1.669803e+01 -4.173971e-01 -4.629105e-02 1.670331e+01 < Electronic Dipole moment(SCF): 1.012444e-02 -2.136713e-02 5.086683e-04 2.364989e-02 2.573377e-02 -5.430985e-02 1.292906e-03 6.011205e-02 > Electronic Dipole moment(SCF): 6.597195e+00 -1.528810e-01 -4.067894e-03 6.598967e+00 1.676840e+01 -3.885849e-01 -1.033956e-02 1.677291e+01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.174044e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.159704e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 4.160154e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 3.677095e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 3.744781e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 3.752872e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 3.744436e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 4.258139e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -6.642274e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.524534e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 MPI processes: 1 MKL_NUM_THREADS:2 OMP_NUM_THREADS:2 command: ../src/molds < c2h6_pm3.in > temp.dat command: diff c2h6_pm3.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < Energy of MO: 0 occ -1.267346e+00 -3.448652e+01 < Energy of MO: 1 occ -8.274441e-01 -2.251608e+01 < Energy of MO: 2 occ -5.676823e-01 -1.544755e+01 < Energy of MO: 3 occ -5.623206e-01 -1.530165e+01 < Energy of MO: 4 occ -4.990213e-01 -1.357917e+01 < Energy of MO: 5 occ -4.428108e-01 -1.204959e+01 < Energy of MO: 6 occ -4.364713e-01 -1.187708e+01 < Energy of MO: 7 unocc 1.458240e-01 3.968104e+00 < Energy of MO: 8 unocc 1.466731e-01 3.991211e+00 < Energy of MO: 9 unocc 1.509548e-01 4.107723e+00 < Energy of MO: 10 unocc 1.540652e-01 4.192360e+00 < Energy of MO: 11 unocc 1.736394e-01 4.725006e+00 < Energy of MO: 12 unocc 1.783150e-01 4.852237e+00 < Energy of MO: 13 unocc 1.840269e-01 5.007667e+00 > Energy of MO: 0 occ -3.510045e+00 -9.551394e+01 > Energy of MO: 1 occ -3.065410e+00 -8.341473e+01 > Energy of MO: 2 occ -2.785450e+00 -7.579655e+01 > Energy of MO: 3 occ -2.783610e+00 -7.574649e+01 > Energy of MO: 4 occ -2.689211e+00 -7.317775e+01 > Energy of MO: 5 occ -2.630753e+00 -7.158701e+01 > Energy of MO: 6 occ -2.562924e+00 -6.974127e+01 > Energy of MO: 7 unocc -2.502274e+00 -6.809087e+01 > Energy of MO: 8 unocc -2.483355e+00 -6.757607e+01 > Energy of MO: 9 unocc -2.481353e+00 -6.752159e+01 > Energy of MO: 10 unocc -2.419834e+00 -6.584756e+01 > Energy of MO: 11 unocc -2.080647e+00 -5.661773e+01 > Energy of MO: 12 unocc -2.024323e+00 -5.508507e+01 > Energy of MO: 13 unocc -2.005299e+00 -5.456740e+01 < Electronic energy(SCF): -1.212596e+01 -3.299667e+02 > Electronic energy(SCF): 4.144028e+00 1.127656e+02 < Total Dipole moment(SCF): -1.756247e-02 -3.270272e-02 -1.363573e-02 3.954543e-02 -4.463936e-02 -8.312204e-02 -3.465858e-02 1.005145e-01 > Total Dipole moment(SCF): 6.569508e+00 -1.642166e-01 -1.821230e-02 6.571585e+00 1.669803e+01 -4.173971e-01 -4.629105e-02 1.670331e+01 < Electronic Dipole moment(SCF): 1.012444e-02 -2.136713e-02 5.086683e-04 2.364989e-02 2.573377e-02 -5.430985e-02 1.292906e-03 6.011205e-02 > Electronic Dipole moment(SCF): 6.597195e+00 -1.528810e-01 -4.067894e-03 6.598967e+00 1.676840e+01 -3.885849e-01 -1.033956e-02 1.677291e+01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.174044e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.159704e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 4.160154e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 3.677095e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 3.744781e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 3.752872e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 3.744436e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 4.258139e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -6.642274e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.524534e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 MPI processes: 2 MKL_NUM_THREADS:4 OMP_NUM_THREADS:2 command: mpirun -np 2 ../src/molds c2h6_pm3.in > temp.dat command: diff c2h6_pm3.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < Energy of MO: 0 occ -1.267346e+00 -3.448652e+01 < Energy of MO: 1 occ -8.274441e-01 -2.251608e+01 < Energy of MO: 2 occ -5.676823e-01 -1.544755e+01 < Energy of MO: 3 occ -5.623206e-01 -1.530165e+01 < Energy of MO: 4 occ -4.990213e-01 -1.357917e+01 < Energy of MO: 5 occ -4.428108e-01 -1.204959e+01 < Energy of MO: 6 occ -4.364713e-01 -1.187708e+01 < Energy of MO: 7 unocc 1.458240e-01 3.968104e+00 < Energy of MO: 8 unocc 1.466731e-01 3.991211e+00 < Energy of MO: 9 unocc 1.509548e-01 4.107723e+00 < Energy of MO: 10 unocc 1.540652e-01 4.192360e+00 < Energy of MO: 11 unocc 1.736394e-01 4.725006e+00 < Energy of MO: 12 unocc 1.783150e-01 4.852237e+00 < Energy of MO: 13 unocc 1.840269e-01 5.007667e+00 > Energy of MO: 0 occ -3.510045e+00 -9.551394e+01 > Energy of MO: 1 occ -3.065410e+00 -8.341473e+01 > Energy of MO: 2 occ -2.785450e+00 -7.579655e+01 > Energy of MO: 3 occ -2.783610e+00 -7.574649e+01 > Energy of MO: 4 occ -2.689211e+00 -7.317775e+01 > Energy of MO: 5 occ -2.630753e+00 -7.158701e+01 > Energy of MO: 6 occ -2.562924e+00 -6.974127e+01 > Energy of MO: 7 unocc -2.502274e+00 -6.809087e+01 > Energy of MO: 8 unocc -2.483355e+00 -6.757607e+01 > Energy of MO: 9 unocc -2.481353e+00 -6.752159e+01 > Energy of MO: 10 unocc -2.419834e+00 -6.584756e+01 > Energy of MO: 11 unocc -2.080647e+00 -5.661773e+01 > Energy of MO: 12 unocc -2.024323e+00 -5.508507e+01 > Energy of MO: 13 unocc -2.005299e+00 -5.456740e+01 < Electronic energy(SCF): -1.212596e+01 -3.299667e+02 > Electronic energy(SCF): 4.144028e+00 1.127656e+02 < Total Dipole moment(SCF): -1.756247e-02 -3.270272e-02 -1.363573e-02 3.954543e-02 -4.463936e-02 -8.312204e-02 -3.465858e-02 1.005145e-01 > Total Dipole moment(SCF): 6.569508e+00 -1.642166e-01 -1.821230e-02 6.571585e+00 1.669803e+01 -4.173971e-01 -4.629105e-02 1.670331e+01 < Electronic Dipole moment(SCF): 1.012444e-02 -2.136713e-02 5.086683e-04 2.364989e-02 2.573377e-02 -5.430985e-02 1.292906e-03 6.011205e-02 > Electronic Dipole moment(SCF): 6.597195e+00 -1.528810e-01 -4.067894e-03 6.598967e+00 1.676840e+01 -3.885849e-01 -1.033956e-02 1.677291e+01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.174044e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.159704e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 4.160154e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 3.677095e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 3.744781e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 3.752872e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 3.744436e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 4.258139e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -6.642274e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.524534e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 --------------------------------------------------- ---------- Test of PM3/CIS-singlet --------- ---------- Without Davidson for the CIS --------- --------------------------------------------------- >>> CH4 <<< MPI processes: 1 MKL_NUM_THREADS:1 OMP_NUM_THREADS:1 command: ../src/molds < ch4_pm3_directCIS_singlet.in > temp.dat command: diff ch4_pm3_directCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < < < < PM3-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.108464e+00 -3.016308e+01 < Energy of MO: 1 occ -5.120541e-01 -1.393381e+01 < Energy of MO: 2 occ -5.040072e-01 -1.371484e+01 < Energy of MO: 3 occ -4.950494e-01 -1.347109e+01 < Energy of MO: 4 unocc 1.586576e-01 4.317327e+00 < Energy of MO: 5 unocc 1.671379e-01 4.548089e+00 < Energy of MO: 6 unocc 1.714483e-01 4.665382e+00 < Energy of MO: 7 unocc 1.754100e-01 4.773187e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -6.632910e+00 -1.804921e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 7.590546e+00 2.065509e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): 3.257989e-03 -8.196636e-03 -6.853238e-02 6.909765e-02 8.280984e-03 -2.083378e-02 -1.741920e-01 1.756288e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 3.257989e-03 -8.195696e-03 -1.625462e-01 1.627853e-01 8.280984e-03 -2.083139e-02 -4.131514e-01 4.137591e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: 3.552714e-15 -9.401387e-07 9.401387e-02 9.401387e-02 9.030099e-15 -2.389595e-06 2.389595e-01 2.389595e-01 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.070939e-01 < Mulliken charge(SCF): 0 1 H 1.000000e+00 2.721055e-02 < Mulliken charge(SCF): 0 2 H 1.000000e+00 2.094795e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 3.244126e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 2.649410e-02 < < ********** DONE: PM3-SCF ********** < < < ********** START: PM3-CIS ********** < ----------- START: Calculation of the CIS matrix ----------- < ----------- DONE: Calculation of the CIS matrix ----------- < < ====== START: Direct-CIS ===== < < ====== DONE: Direct-CIS ===== < < < | i-th | e[a.u.] | e[eV] | dominant eigenvector coefficients (occ. -> vir.) | < Excitation energies: 1 2.913751e-01 7.928783e+00 6.180865e-01 (3 -> 5) < Excitation energies: 2 3.119333e-01 8.488205e+00 -8.064884e-01 (3 -> 4) < Excitation energies: 3 3.179904e-01 8.653029e+00 7.959224e-01 (2 -> 4) < Excitation energies: 4 3.230216e-01 8.789935e+00 8.534780e-01 (1 -> 4) < Excitation energies: 5 3.682928e-01 1.002184e+01 -7.454379e-01 (3 -> 6) < Excitation energies: 6 3.739780e-01 1.017654e+01 7.572917e-01 (3 -> 7) < Excitation energies: 7 3.811557e-01 1.037186e+01 7.485343e-01 (2 -> 7) < Excitation energies: 8 3.855238e-01 1.049072e+01 5.709500e-01 (2 -> 5) < Excitation energies: 9 3.958999e-01 1.077307e+01 5.457927e-01 (1 -> 6) < Excitation energies: 10 4.039948e-01 1.099335e+01 4.323351e-01 (3 -> 4) < Excitation energies: 11 4.095557e-01 1.114467e+01 5.292990e-01 (2 -> 6) < Excitation energies: 12 4.142463e-01 1.127230e+01 -4.426891e-01 (1 -> 7) < Excitation energies: 13 9.524866e-01 2.591869e+01 9.766059e-01 (0 -> 4) < Excitation energies: 14 9.624148e-01 2.618885e+01 9.724311e-01 (0 -> 5) < Excitation energies: 15 9.665275e-01 2.630076e+01 9.809125e-01 (0 -> 6) < Excitation energies: 16 9.702363e-01 2.640168e+01 9.854693e-01 (0 -> 7) < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total dipole moment: 0 3.257989e-03 -8.196636e-03 -6.853238e-02 6.909765e-02 8.280984e-03 -2.083378e-02 -1.741920e-01 1.756288e-01 < Total dipole moment: 1 -1.413817e-02 1.958150e-02 -7.351000e-02 7.737599e-02 -3.593566e-02 4.977122e-02 -1.868438e-01 1.966702e-01 < Total dipole moment: 2 -2.153516e-01 4.519035e-02 -4.095794e-01 4.649449e-01 -5.473693e-01 1.148624e-01 -1.041047e+00 1.181772e+00 < Total dipole moment: 3 4.980394e-01 -1.696974e-01 -1.088040e-01 5.372883e-01 1.265890e+00 -4.313278e-01 -2.765523e-01 1.365651e+00 < Total dipole moment: 4 -2.147200e-01 1.628293e-03 7.871369e-02 2.286989e-01 -5.457640e-01 4.138710e-03 2.000703e-01 5.812947e-01 < Total dipole moment: 5 3.423331e-02 2.034817e-02 -1.987610e-01 2.027113e-01 8.701241e-02 5.171990e-02 -5.052001e-01 5.152409e-01 < Total dipole moment: 6 -2.229819e-01 7.626924e-02 -1.319008e-01 2.700662e-01 -5.667636e-01 1.938571e-01 -3.352583e-01 6.864399e-01 < Total dipole moment: 7 1.952959e-01 -8.003375e-02 6.180346e-02 2.199217e-01 4.963927e-01 -2.034255e-01 1.570888e-01 5.589852e-01 < Total dipole moment: 8 9.154200e-02 1.302849e-02 -1.066315e-01 1.411380e-01 2.326766e-01 3.311511e-02 -2.710302e-01 3.587372e-01 < Total dipole moment: 9 -1.015956e-01 1.328544e-02 9.525163e-02 1.398966e-01 -2.582304e-01 3.376822e-02 2.421055e-01 3.555817e-01 < Total dipole moment: 10 4.551240e-03 -1.225303e-02 -1.408899e-01 1.414949e-01 1.156810e-02 -3.114409e-02 -3.581065e-01 3.596443e-01 < Total dipole moment: 11 -3.095539e-03 -5.728125e-03 2.564011e-02 2.645390e-02 -7.868076e-03 -1.455944e-02 6.517066e-02 6.723912e-02 < Total dipole moment: 12 -8.915367e-03 -2.156557e-02 9.435690e-02 9.719970e-02 -2.266061e-02 -5.481422e-02 2.398314e-01 2.470570e-01 < Total dipole moment: 13 3.372878e-02 -7.076459e-02 -2.354529e-01 2.481599e-01 8.573003e-02 -1.798657e-01 -5.984617e-01 6.307597e-01 < Total dipole moment: 14 5.110323e-02 3.342992e-02 2.376059e-02 6.552607e-02 1.298915e-01 8.497040e-02 6.039340e-02 1.665507e-01 < Total dipole moment: 15 -1.563058e-01 2.054166e-02 -1.397192e-01 2.106535e-01 -3.972897e-01 5.221170e-02 -3.551309e-01 5.354280e-01 < Total dipole moment: 16 9.377002e-02 -4.719335e-02 -2.049253e-01 2.302486e-01 2.383397e-01 -1.199535e-01 -5.208683e-01 5.852336e-01 < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic dipole moment: 0 3.257989e-03 -8.195696e-03 -1.625462e-01 1.627853e-01 8.280984e-03 -2.083139e-02 -4.131514e-01 4.137591e-01 < Electronic dipole moment: 1 -1.413817e-02 1.958244e-02 -1.675239e-01 1.692560e-01 -3.593566e-02 4.977361e-02 -4.258033e-01 4.302060e-01 < Electronic dipole moment: 2 -2.153516e-01 4.519129e-02 -5.035933e-01 5.495678e-01 -5.473693e-01 1.148648e-01 -1.280007e+00 1.396862e+00 < Electronic dipole moment: 3 4.980394e-01 -1.696964e-01 -2.028179e-01 5.638929e-01 1.265890e+00 -4.313254e-01 -5.155117e-01 1.433273e+00 < Electronic dipole moment: 4 -2.147200e-01 1.629234e-03 -1.530018e-02 2.152706e-01 -5.457640e-01 4.141100e-03 -3.888919e-02 5.471634e-01 < Electronic dipole moment: 5 3.423331e-02 2.034911e-02 -2.927748e-01 2.954710e-01 8.701241e-02 5.172229e-02 -7.441595e-01 7.510125e-01 < Electronic dipole moment: 6 -2.229819e-01 7.627018e-02 -2.259146e-01 3.264590e-01 -5.667636e-01 1.938595e-01 -5.742178e-01 8.297762e-01 < Electronic dipole moment: 7 1.952959e-01 -8.003281e-02 -3.221041e-02 2.135023e-01 4.963927e-01 -2.034232e-01 -8.187071e-02 5.426688e-01 < Electronic dipole moment: 8 9.154200e-02 1.302943e-02 -2.006453e-01 2.209259e-01 2.326766e-01 3.311750e-02 -5.099897e-01 5.615377e-01 < Electronic dipole moment: 9 -1.015956e-01 1.328638e-02 1.237755e-03 1.024682e-01 -2.582304e-01 3.377061e-02 3.146060e-03 2.604482e-01 < Electronic dipole moment: 10 4.551240e-03 -1.225209e-02 -2.349038e-01 2.352671e-01 1.156810e-02 -3.114170e-02 -5.970659e-01 5.979894e-01 < Electronic dipole moment: 11 -3.095539e-03 -5.727185e-03 -6.837376e-02 6.868300e-02 -7.868076e-03 -1.455705e-02 -1.737888e-01 1.745748e-01 < Electronic dipole moment: 12 -8.915367e-03 -2.156463e-02 3.430259e-04 2.333741e-02 -2.266061e-02 -5.481183e-02 8.718850e-04 5.931779e-02 < Electronic dipole moment: 13 3.372878e-02 -7.076365e-02 -3.294668e-01 3.386643e-01 8.573003e-02 -1.798633e-01 -8.374212e-01 8.607989e-01 < Electronic dipole moment: 14 5.110323e-02 3.343086e-02 -7.025328e-02 9.308430e-02 1.298915e-01 8.497279e-02 -1.785661e-01 2.365967e-01 < Electronic dipole moment: 15 -1.563058e-01 2.054260e-02 -2.337331e-01 2.819302e-01 -3.972897e-01 5.221409e-02 -5.940903e-01 7.165953e-01 < Electronic dipole moment: 16 9.377002e-02 -4.719241e-02 -2.989392e-01 3.168352e-01 2.383397e-01 -1.199512e-01 -7.598277e-01 8.053150e-01 < < | from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Transition dipole moment: 0 -> 1 -9.631903e-03 6.368507e-03 -1.012227e-01 1.018792e-01 -2.448186e-02 1.618713e-02 -2.572826e-01 2.589512e-01 < Transition dipole moment: 0 -> 2 2.335171e-01 -8.610199e-01 -7.636609e-01 1.174335e+00 5.935414e-01 -2.188495e+00 -1.941033e+00 2.984863e+00 < Transition dipole moment: 0 -> 3 1.192594e+00 3.245526e-01 5.684314e-03 1.235980e+00 3.031271e+00 8.249305e-01 1.444809e-02 3.141548e+00 < Transition dipole moment: 0 -> 4 2.256340e-01 -8.233474e-01 9.739749e-01 1.295160e+00 5.735046e-01 -2.092741e+00 2.475598e+00 3.291968e+00 < Transition dipole moment: 0 -> 5 -2.664628e-02 -1.395893e-02 -2.739973e-02 4.068933e-02 -6.772811e-02 -3.548008e-02 -6.964319e-02 1.034220e-01 < Transition dipole moment: 0 -> 6 7.473686e-03 6.617306e-02 -1.786957e-02 6.894963e-02 1.899622e-02 1.681952e-01 -4.541994e-02 1.752525e-01 < Transition dipole moment: 0 -> 7 -1.509227e-02 -1.328830e-02 1.770594e-02 2.679283e-02 -3.836072e-02 -3.377549e-02 4.500403e-02 6.810060e-02 < Transition dipole moment: 0 -> 8 -2.405941e-02 9.358000e-03 1.714597e-03 2.587213e-02 -6.115293e-02 2.378567e-02 4.358073e-03 6.576041e-02 < Transition dipole moment: 0 -> 9 1.278114e-03 2.522213e-02 -9.767428e-03 2.707752e-02 3.248642e-03 6.410828e-02 -2.482633e-02 6.882421e-02 < Transition dipole moment: 0 -> 10 -7.003567e-02 -1.331439e-01 -1.319828e-01 2.001293e-01 -1.780130e-01 -3.384181e-01 -3.354668e-01 5.086781e-01 < Transition dipole moment: 0 -> 11 1.296838e-01 -1.341542e-01 -4.959089e-02 1.930660e-01 3.296233e-01 -3.409860e-01 -1.260475e-01 4.907250e-01 < Transition dipole moment: 0 -> 12 1.135693e-01 5.120583e-02 -1.172487e-01 1.710769e-01 2.886644e-01 1.301523e-01 -2.980166e-01 4.348341e-01 < Transition dipole moment: 0 -> 13 -4.327721e-04 9.902347e-05 2.828274e-02 2.828622e-02 -1.099997e-03 2.516926e-04 7.188757e-02 7.189643e-02 < Transition dipole moment: 0 -> 14 -4.267860e-03 -2.970053e-02 -2.606393e-02 3.974499e-02 -1.084782e-02 -7.549122e-02 -6.624790e-02 1.010217e-01 < Transition dipole moment: 0 -> 15 -6.179393e-02 -4.796721e-03 -1.401570e-02 6.354477e-02 -1.570645e-01 -1.219205e-02 -3.562436e-02 1.615147e-01 < Transition dipole moment: 0 -> 16 -1.167652e-02 5.795673e-02 -6.328220e-02 8.660231e-02 -2.967875e-02 1.473113e-01 -1.608473e-01 2.201212e-01 < < < ********** DONE: PM3-CIS ********** < < > Error in pm3::Pm3::DoSCF: SCF did not met convergence criterion. maxIterationsSCF=50 > > key value pairs: > backtrace: > ../src/molds(+0x2a18f) [0x55aa6b24c18f] > ../src/molds(+0x2a302) [0x55aa6b24c302] > ../src/molds(+0x1edc5) [0x55aa6b240dc5] > ../src/molds(+0xf2e3f) [0x55aa6b314e3f] > ../src/molds(+0xf3628) [0x55aa6b315628] > ../src/molds(+0x29292) [0x55aa6b24b292] > /lib/x86_64-linux-gnu/libc.so.6(__libc_start_main+0xea) [0x7f54d1786d0a] > ../src/molds(+0x2939a) [0x55aa6b24b39a] < >>>>> The MolDS finished normally! <<<<< > >>>>> The MolDS finished abnormally.............. <<<<< MPI processes: 1 MKL_NUM_THREADS:2 OMP_NUM_THREADS:2 command: ../src/molds < ch4_pm3_directCIS_singlet.in > temp.dat command: diff ch4_pm3_directCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < < < < PM3-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.108464e+00 -3.016308e+01 < Energy of MO: 1 occ -5.120541e-01 -1.393381e+01 < Energy of MO: 2 occ -5.040072e-01 -1.371484e+01 < Energy of MO: 3 occ -4.950494e-01 -1.347109e+01 < Energy of MO: 4 unocc 1.586576e-01 4.317327e+00 < Energy of MO: 5 unocc 1.671379e-01 4.548089e+00 < Energy of MO: 6 unocc 1.714483e-01 4.665382e+00 < Energy of MO: 7 unocc 1.754100e-01 4.773187e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -6.632910e+00 -1.804921e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 7.590546e+00 2.065509e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): 3.257989e-03 -8.196636e-03 -6.853238e-02 6.909765e-02 8.280984e-03 -2.083378e-02 -1.741920e-01 1.756288e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 3.257989e-03 -8.195696e-03 -1.625462e-01 1.627853e-01 8.280984e-03 -2.083139e-02 -4.131514e-01 4.137591e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: 3.552714e-15 -9.401387e-07 9.401387e-02 9.401387e-02 9.030099e-15 -2.389595e-06 2.389595e-01 2.389595e-01 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.070939e-01 < Mulliken charge(SCF): 0 1 H 1.000000e+00 2.721055e-02 < Mulliken charge(SCF): 0 2 H 1.000000e+00 2.094795e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 3.244126e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 2.649410e-02 < < ********** DONE: PM3-SCF ********** < < < ********** START: PM3-CIS ********** < ----------- START: Calculation of the CIS matrix ----------- < ----------- DONE: Calculation of the CIS matrix ----------- < < ====== START: Direct-CIS ===== < < ====== DONE: Direct-CIS ===== < < < | i-th | e[a.u.] | e[eV] | dominant eigenvector coefficients (occ. -> vir.) | < Excitation energies: 1 2.913751e-01 7.928783e+00 6.180865e-01 (3 -> 5) < Excitation energies: 2 3.119333e-01 8.488205e+00 -8.064884e-01 (3 -> 4) < Excitation energies: 3 3.179904e-01 8.653029e+00 7.959224e-01 (2 -> 4) < Excitation energies: 4 3.230216e-01 8.789935e+00 8.534780e-01 (1 -> 4) < Excitation energies: 5 3.682928e-01 1.002184e+01 -7.454379e-01 (3 -> 6) < Excitation energies: 6 3.739780e-01 1.017654e+01 7.572917e-01 (3 -> 7) < Excitation energies: 7 3.811557e-01 1.037186e+01 7.485343e-01 (2 -> 7) < Excitation energies: 8 3.855238e-01 1.049072e+01 5.709500e-01 (2 -> 5) < Excitation energies: 9 3.958999e-01 1.077307e+01 5.457927e-01 (1 -> 6) < Excitation energies: 10 4.039948e-01 1.099335e+01 4.323351e-01 (3 -> 4) < Excitation energies: 11 4.095557e-01 1.114467e+01 5.292990e-01 (2 -> 6) < Excitation energies: 12 4.142463e-01 1.127230e+01 -4.426891e-01 (1 -> 7) < Excitation energies: 13 9.524866e-01 2.591869e+01 9.766059e-01 (0 -> 4) < Excitation energies: 14 9.624148e-01 2.618885e+01 9.724311e-01 (0 -> 5) < Excitation energies: 15 9.665275e-01 2.630076e+01 9.809125e-01 (0 -> 6) < Excitation energies: 16 9.702363e-01 2.640168e+01 9.854693e-01 (0 -> 7) < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total dipole moment: 0 3.257989e-03 -8.196636e-03 -6.853238e-02 6.909765e-02 8.280984e-03 -2.083378e-02 -1.741920e-01 1.756288e-01 < Total dipole moment: 1 -1.413817e-02 1.958150e-02 -7.351000e-02 7.737599e-02 -3.593566e-02 4.977122e-02 -1.868438e-01 1.966702e-01 < Total dipole moment: 2 -2.153516e-01 4.519035e-02 -4.095794e-01 4.649449e-01 -5.473693e-01 1.148624e-01 -1.041047e+00 1.181772e+00 < Total dipole moment: 3 4.980394e-01 -1.696974e-01 -1.088040e-01 5.372883e-01 1.265890e+00 -4.313278e-01 -2.765523e-01 1.365651e+00 < Total dipole moment: 4 -2.147200e-01 1.628293e-03 7.871369e-02 2.286989e-01 -5.457640e-01 4.138710e-03 2.000703e-01 5.812947e-01 < Total dipole moment: 5 3.423331e-02 2.034817e-02 -1.987610e-01 2.027113e-01 8.701241e-02 5.171990e-02 -5.052001e-01 5.152409e-01 < Total dipole moment: 6 -2.229819e-01 7.626924e-02 -1.319008e-01 2.700662e-01 -5.667636e-01 1.938571e-01 -3.352583e-01 6.864399e-01 < Total dipole moment: 7 1.952959e-01 -8.003375e-02 6.180346e-02 2.199217e-01 4.963927e-01 -2.034255e-01 1.570888e-01 5.589852e-01 < Total dipole moment: 8 9.154200e-02 1.302849e-02 -1.066315e-01 1.411380e-01 2.326766e-01 3.311511e-02 -2.710302e-01 3.587372e-01 < Total dipole moment: 9 -1.015956e-01 1.328544e-02 9.525163e-02 1.398966e-01 -2.582304e-01 3.376822e-02 2.421055e-01 3.555817e-01 < Total dipole moment: 10 4.551240e-03 -1.225303e-02 -1.408899e-01 1.414949e-01 1.156810e-02 -3.114409e-02 -3.581065e-01 3.596443e-01 < Total dipole moment: 11 -3.095539e-03 -5.728125e-03 2.564011e-02 2.645390e-02 -7.868076e-03 -1.455944e-02 6.517066e-02 6.723912e-02 < Total dipole moment: 12 -8.915367e-03 -2.156557e-02 9.435690e-02 9.719970e-02 -2.266061e-02 -5.481422e-02 2.398314e-01 2.470570e-01 < Total dipole moment: 13 3.372878e-02 -7.076459e-02 -2.354529e-01 2.481599e-01 8.573003e-02 -1.798657e-01 -5.984617e-01 6.307597e-01 < Total dipole moment: 14 5.110323e-02 3.342992e-02 2.376059e-02 6.552607e-02 1.298915e-01 8.497040e-02 6.039340e-02 1.665507e-01 < Total dipole moment: 15 -1.563058e-01 2.054166e-02 -1.397192e-01 2.106535e-01 -3.972897e-01 5.221170e-02 -3.551309e-01 5.354280e-01 < Total dipole moment: 16 9.377002e-02 -4.719335e-02 -2.049253e-01 2.302486e-01 2.383397e-01 -1.199535e-01 -5.208683e-01 5.852336e-01 < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic dipole moment: 0 3.257989e-03 -8.195696e-03 -1.625462e-01 1.627853e-01 8.280984e-03 -2.083139e-02 -4.131514e-01 4.137591e-01 < Electronic dipole moment: 1 -1.413817e-02 1.958244e-02 -1.675239e-01 1.692560e-01 -3.593566e-02 4.977361e-02 -4.258033e-01 4.302060e-01 < Electronic dipole moment: 2 -2.153516e-01 4.519129e-02 -5.035933e-01 5.495678e-01 -5.473693e-01 1.148648e-01 -1.280007e+00 1.396862e+00 < Electronic dipole moment: 3 4.980394e-01 -1.696964e-01 -2.028179e-01 5.638929e-01 1.265890e+00 -4.313254e-01 -5.155117e-01 1.433273e+00 < Electronic dipole moment: 4 -2.147200e-01 1.629234e-03 -1.530018e-02 2.152706e-01 -5.457640e-01 4.141100e-03 -3.888919e-02 5.471634e-01 < Electronic dipole moment: 5 3.423331e-02 2.034911e-02 -2.927748e-01 2.954710e-01 8.701241e-02 5.172229e-02 -7.441595e-01 7.510125e-01 < Electronic dipole moment: 6 -2.229819e-01 7.627018e-02 -2.259146e-01 3.264590e-01 -5.667636e-01 1.938595e-01 -5.742178e-01 8.297762e-01 < Electronic dipole moment: 7 1.952959e-01 -8.003281e-02 -3.221041e-02 2.135023e-01 4.963927e-01 -2.034232e-01 -8.187071e-02 5.426688e-01 < Electronic dipole moment: 8 9.154200e-02 1.302943e-02 -2.006453e-01 2.209259e-01 2.326766e-01 3.311750e-02 -5.099897e-01 5.615377e-01 < Electronic dipole moment: 9 -1.015956e-01 1.328638e-02 1.237755e-03 1.024682e-01 -2.582304e-01 3.377061e-02 3.146060e-03 2.604482e-01 < Electronic dipole moment: 10 4.551240e-03 -1.225209e-02 -2.349038e-01 2.352671e-01 1.156810e-02 -3.114170e-02 -5.970659e-01 5.979894e-01 < Electronic dipole moment: 11 -3.095539e-03 -5.727185e-03 -6.837376e-02 6.868300e-02 -7.868076e-03 -1.455705e-02 -1.737888e-01 1.745748e-01 < Electronic dipole moment: 12 -8.915367e-03 -2.156463e-02 3.430259e-04 2.333741e-02 -2.266061e-02 -5.481183e-02 8.718850e-04 5.931779e-02 < Electronic dipole moment: 13 3.372878e-02 -7.076365e-02 -3.294668e-01 3.386643e-01 8.573003e-02 -1.798633e-01 -8.374212e-01 8.607989e-01 < Electronic dipole moment: 14 5.110323e-02 3.343086e-02 -7.025328e-02 9.308430e-02 1.298915e-01 8.497279e-02 -1.785661e-01 2.365967e-01 < Electronic dipole moment: 15 -1.563058e-01 2.054260e-02 -2.337331e-01 2.819302e-01 -3.972897e-01 5.221409e-02 -5.940903e-01 7.165953e-01 < Electronic dipole moment: 16 9.377002e-02 -4.719241e-02 -2.989392e-01 3.168352e-01 2.383397e-01 -1.199512e-01 -7.598277e-01 8.053150e-01 < < | from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Transition dipole moment: 0 -> 1 -9.631903e-03 6.368507e-03 -1.012227e-01 1.018792e-01 -2.448186e-02 1.618713e-02 -2.572826e-01 2.589512e-01 < Transition dipole moment: 0 -> 2 2.335171e-01 -8.610199e-01 -7.636609e-01 1.174335e+00 5.935414e-01 -2.188495e+00 -1.941033e+00 2.984863e+00 < Transition dipole moment: 0 -> 3 1.192594e+00 3.245526e-01 5.684314e-03 1.235980e+00 3.031271e+00 8.249305e-01 1.444809e-02 3.141548e+00 < Transition dipole moment: 0 -> 4 2.256340e-01 -8.233474e-01 9.739749e-01 1.295160e+00 5.735046e-01 -2.092741e+00 2.475598e+00 3.291968e+00 < Transition dipole moment: 0 -> 5 -2.664628e-02 -1.395893e-02 -2.739973e-02 4.068933e-02 -6.772811e-02 -3.548008e-02 -6.964319e-02 1.034220e-01 < Transition dipole moment: 0 -> 6 7.473686e-03 6.617306e-02 -1.786957e-02 6.894963e-02 1.899622e-02 1.681952e-01 -4.541994e-02 1.752525e-01 < Transition dipole moment: 0 -> 7 -1.509227e-02 -1.328830e-02 1.770594e-02 2.679283e-02 -3.836072e-02 -3.377549e-02 4.500403e-02 6.810060e-02 < Transition dipole moment: 0 -> 8 -2.405941e-02 9.358000e-03 1.714597e-03 2.587213e-02 -6.115293e-02 2.378567e-02 4.358073e-03 6.576041e-02 < Transition dipole moment: 0 -> 9 1.278114e-03 2.522213e-02 -9.767428e-03 2.707752e-02 3.248642e-03 6.410828e-02 -2.482633e-02 6.882421e-02 < Transition dipole moment: 0 -> 10 -7.003567e-02 -1.331439e-01 -1.319828e-01 2.001293e-01 -1.780130e-01 -3.384181e-01 -3.354668e-01 5.086781e-01 < Transition dipole moment: 0 -> 11 1.296838e-01 -1.341542e-01 -4.959089e-02 1.930660e-01 3.296233e-01 -3.409860e-01 -1.260475e-01 4.907250e-01 < Transition dipole moment: 0 -> 12 1.135693e-01 5.120583e-02 -1.172487e-01 1.710769e-01 2.886644e-01 1.301523e-01 -2.980166e-01 4.348341e-01 < Transition dipole moment: 0 -> 13 -4.327721e-04 9.902347e-05 2.828274e-02 2.828622e-02 -1.099997e-03 2.516926e-04 7.188757e-02 7.189643e-02 < Transition dipole moment: 0 -> 14 -4.267860e-03 -2.970053e-02 -2.606393e-02 3.974499e-02 -1.084782e-02 -7.549122e-02 -6.624790e-02 1.010217e-01 < Transition dipole moment: 0 -> 15 -6.179393e-02 -4.796721e-03 -1.401570e-02 6.354477e-02 -1.570645e-01 -1.219205e-02 -3.562436e-02 1.615147e-01 < Transition dipole moment: 0 -> 16 -1.167652e-02 5.795673e-02 -6.328220e-02 8.660231e-02 -2.967875e-02 1.473113e-01 -1.608473e-01 2.201212e-01 < < < ********** DONE: PM3-CIS ********** < < > Error in pm3::Pm3::DoSCF: SCF did not met convergence criterion. maxIterationsSCF=50 > > key value pairs: > backtrace: > ../src/molds(+0x2a18f) [0x5562840f818f] > ../src/molds(+0x2a302) [0x5562840f8302] > ../src/molds(+0x1edc5) [0x5562840ecdc5] > ../src/molds(+0xf2e3f) [0x5562841c0e3f] > ../src/molds(+0xf3628) [0x5562841c1628] > ../src/molds(+0x29292) [0x5562840f7292] > /lib/x86_64-linux-gnu/libc.so.6(__libc_start_main+0xea) [0x7f74ec34ed0a] > ../src/molds(+0x2939a) [0x5562840f739a] < >>>>> The MolDS finished normally! <<<<< > >>>>> The MolDS finished abnormally.............. <<<<< MPI processes: 2 MKL_NUM_THREADS:4 OMP_NUM_THREADS:2 command: mpirun -np 2 ../src/molds ch4_pm3_directCIS_singlet.in > temp.dat command: diff ch4_pm3_directCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < < < < PM3-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.108464e+00 -3.016308e+01 < Energy of MO: 1 occ -5.120541e-01 -1.393381e+01 < Energy of MO: 2 occ -5.040072e-01 -1.371484e+01 < Energy of MO: 3 occ -4.950494e-01 -1.347109e+01 < Energy of MO: 4 unocc 1.586576e-01 4.317327e+00 < Energy of MO: 5 unocc 1.671379e-01 4.548089e+00 < Energy of MO: 6 unocc 1.714483e-01 4.665382e+00 < Energy of MO: 7 unocc 1.754100e-01 4.773187e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -6.632910e+00 -1.804921e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 7.590546e+00 2.065509e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): 3.257989e-03 -8.196636e-03 -6.853238e-02 6.909765e-02 8.280984e-03 -2.083378e-02 -1.741920e-01 1.756288e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 3.257989e-03 -8.195696e-03 -1.625462e-01 1.627853e-01 8.280984e-03 -2.083139e-02 -4.131514e-01 4.137591e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: 3.552714e-15 -9.401387e-07 9.401387e-02 9.401387e-02 9.030099e-15 -2.389595e-06 2.389595e-01 2.389595e-01 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.070939e-01 < Mulliken charge(SCF): 0 1 H 1.000000e+00 2.721055e-02 < Mulliken charge(SCF): 0 2 H 1.000000e+00 2.094795e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 3.244126e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 2.649410e-02 < < ********** DONE: PM3-SCF ********** < < < ********** START: PM3-CIS ********** < ----------- START: Calculation of the CIS matrix ----------- < ----------- DONE: Calculation of the CIS matrix ----------- < < ====== START: Direct-CIS ===== < < ====== DONE: Direct-CIS ===== < < < | i-th | e[a.u.] | e[eV] | dominant eigenvector coefficients (occ. -> vir.) | < Excitation energies: 1 2.913751e-01 7.928783e+00 6.180865e-01 (3 -> 5) < Excitation energies: 2 3.119333e-01 8.488205e+00 -8.064884e-01 (3 -> 4) < Excitation energies: 3 3.179904e-01 8.653029e+00 7.959224e-01 (2 -> 4) < Excitation energies: 4 3.230216e-01 8.789935e+00 8.534780e-01 (1 -> 4) < Excitation energies: 5 3.682928e-01 1.002184e+01 -7.454379e-01 (3 -> 6) < Excitation energies: 6 3.739780e-01 1.017654e+01 7.572917e-01 (3 -> 7) < Excitation energies: 7 3.811557e-01 1.037186e+01 7.485343e-01 (2 -> 7) < Excitation energies: 8 3.855238e-01 1.049072e+01 5.709500e-01 (2 -> 5) < Excitation energies: 9 3.958999e-01 1.077307e+01 5.457927e-01 (1 -> 6) < Excitation energies: 10 4.039948e-01 1.099335e+01 4.323351e-01 (3 -> 4) < Excitation energies: 11 4.095557e-01 1.114467e+01 5.292990e-01 (2 -> 6) < Excitation energies: 12 4.142463e-01 1.127230e+01 -4.426891e-01 (1 -> 7) < Excitation energies: 13 9.524866e-01 2.591869e+01 9.766059e-01 (0 -> 4) < Excitation energies: 14 9.624148e-01 2.618885e+01 9.724311e-01 (0 -> 5) < Excitation energies: 15 9.665275e-01 2.630076e+01 9.809125e-01 (0 -> 6) < Excitation energies: 16 9.702363e-01 2.640168e+01 9.854693e-01 (0 -> 7) < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total dipole moment: 0 3.257989e-03 -8.196636e-03 -6.853238e-02 6.909765e-02 8.280984e-03 -2.083378e-02 -1.741920e-01 1.756288e-01 < Total dipole moment: 1 -1.413817e-02 1.958150e-02 -7.351000e-02 7.737599e-02 -3.593566e-02 4.977122e-02 -1.868438e-01 1.966702e-01 < Total dipole moment: 2 -2.153516e-01 4.519035e-02 -4.095794e-01 4.649449e-01 -5.473693e-01 1.148624e-01 -1.041047e+00 1.181772e+00 < Total dipole moment: 3 4.980394e-01 -1.696974e-01 -1.088040e-01 5.372883e-01 1.265890e+00 -4.313278e-01 -2.765523e-01 1.365651e+00 < Total dipole moment: 4 -2.147200e-01 1.628293e-03 7.871369e-02 2.286989e-01 -5.457640e-01 4.138710e-03 2.000703e-01 5.812947e-01 < Total dipole moment: 5 3.423331e-02 2.034817e-02 -1.987610e-01 2.027113e-01 8.701241e-02 5.171990e-02 -5.052001e-01 5.152409e-01 < Total dipole moment: 6 -2.229819e-01 7.626924e-02 -1.319008e-01 2.700662e-01 -5.667636e-01 1.938571e-01 -3.352583e-01 6.864399e-01 < Total dipole moment: 7 1.952959e-01 -8.003375e-02 6.180346e-02 2.199217e-01 4.963927e-01 -2.034255e-01 1.570888e-01 5.589852e-01 < Total dipole moment: 8 9.154200e-02 1.302849e-02 -1.066315e-01 1.411380e-01 2.326766e-01 3.311511e-02 -2.710302e-01 3.587372e-01 < Total dipole moment: 9 -1.015956e-01 1.328544e-02 9.525163e-02 1.398966e-01 -2.582304e-01 3.376822e-02 2.421055e-01 3.555817e-01 < Total dipole moment: 10 4.551240e-03 -1.225303e-02 -1.408899e-01 1.414949e-01 1.156810e-02 -3.114409e-02 -3.581065e-01 3.596443e-01 < Total dipole moment: 11 -3.095539e-03 -5.728125e-03 2.564011e-02 2.645390e-02 -7.868076e-03 -1.455944e-02 6.517066e-02 6.723912e-02 < Total dipole moment: 12 -8.915367e-03 -2.156557e-02 9.435690e-02 9.719970e-02 -2.266061e-02 -5.481422e-02 2.398314e-01 2.470570e-01 < Total dipole moment: 13 3.372878e-02 -7.076459e-02 -2.354529e-01 2.481599e-01 8.573003e-02 -1.798657e-01 -5.984617e-01 6.307597e-01 < Total dipole moment: 14 5.110323e-02 3.342992e-02 2.376059e-02 6.552607e-02 1.298915e-01 8.497040e-02 6.039340e-02 1.665507e-01 < Total dipole moment: 15 -1.563058e-01 2.054166e-02 -1.397192e-01 2.106535e-01 -3.972897e-01 5.221170e-02 -3.551309e-01 5.354280e-01 < Total dipole moment: 16 9.377002e-02 -4.719335e-02 -2.049253e-01 2.302486e-01 2.383397e-01 -1.199535e-01 -5.208683e-01 5.852336e-01 < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic dipole moment: 0 3.257989e-03 -8.195696e-03 -1.625462e-01 1.627853e-01 8.280984e-03 -2.083139e-02 -4.131514e-01 4.137591e-01 < Electronic dipole moment: 1 -1.413817e-02 1.958244e-02 -1.675239e-01 1.692560e-01 -3.593566e-02 4.977361e-02 -4.258033e-01 4.302060e-01 < Electronic dipole moment: 2 -2.153516e-01 4.519129e-02 -5.035933e-01 5.495678e-01 -5.473693e-01 1.148648e-01 -1.280007e+00 1.396862e+00 < Electronic dipole moment: 3 4.980394e-01 -1.696964e-01 -2.028179e-01 5.638929e-01 1.265890e+00 -4.313254e-01 -5.155117e-01 1.433273e+00 < Electronic dipole moment: 4 -2.147200e-01 1.629234e-03 -1.530018e-02 2.152706e-01 -5.457640e-01 4.141100e-03 -3.888919e-02 5.471634e-01 < Electronic dipole moment: 5 3.423331e-02 2.034911e-02 -2.927748e-01 2.954710e-01 8.701241e-02 5.172229e-02 -7.441595e-01 7.510125e-01 < Electronic dipole moment: 6 -2.229819e-01 7.627018e-02 -2.259146e-01 3.264590e-01 -5.667636e-01 1.938595e-01 -5.742178e-01 8.297762e-01 < Electronic dipole moment: 7 1.952959e-01 -8.003281e-02 -3.221041e-02 2.135023e-01 4.963927e-01 -2.034232e-01 -8.187071e-02 5.426688e-01 < Electronic dipole moment: 8 9.154200e-02 1.302943e-02 -2.006453e-01 2.209259e-01 2.326766e-01 3.311750e-02 -5.099897e-01 5.615377e-01 < Electronic dipole moment: 9 -1.015956e-01 1.328638e-02 1.237755e-03 1.024682e-01 -2.582304e-01 3.377061e-02 3.146060e-03 2.604482e-01 < Electronic dipole moment: 10 4.551240e-03 -1.225209e-02 -2.349038e-01 2.352671e-01 1.156810e-02 -3.114170e-02 -5.970659e-01 5.979894e-01 < Electronic dipole moment: 11 -3.095539e-03 -5.727185e-03 -6.837376e-02 6.868300e-02 -7.868076e-03 -1.455705e-02 -1.737888e-01 1.745748e-01 < Electronic dipole moment: 12 -8.915367e-03 -2.156463e-02 3.430259e-04 2.333741e-02 -2.266061e-02 -5.481183e-02 8.718850e-04 5.931779e-02 < Electronic dipole moment: 13 3.372878e-02 -7.076365e-02 -3.294668e-01 3.386643e-01 8.573003e-02 -1.798633e-01 -8.374212e-01 8.607989e-01 < Electronic dipole moment: 14 5.110323e-02 3.343086e-02 -7.025328e-02 9.308430e-02 1.298915e-01 8.497279e-02 -1.785661e-01 2.365967e-01 < Electronic dipole moment: 15 -1.563058e-01 2.054260e-02 -2.337331e-01 2.819302e-01 -3.972897e-01 5.221409e-02 -5.940903e-01 7.165953e-01 < Electronic dipole moment: 16 9.377002e-02 -4.719241e-02 -2.989392e-01 3.168352e-01 2.383397e-01 -1.199512e-01 -7.598277e-01 8.053150e-01 < < | from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Transition dipole moment: 0 -> 1 -9.631903e-03 6.368507e-03 -1.012227e-01 1.018792e-01 -2.448186e-02 1.618713e-02 -2.572826e-01 2.589512e-01 < Transition dipole moment: 0 -> 2 2.335171e-01 -8.610199e-01 -7.636609e-01 1.174335e+00 5.935414e-01 -2.188495e+00 -1.941033e+00 2.984863e+00 < Transition dipole moment: 0 -> 3 1.192594e+00 3.245526e-01 5.684314e-03 1.235980e+00 3.031271e+00 8.249305e-01 1.444809e-02 3.141548e+00 < Transition dipole moment: 0 -> 4 2.256340e-01 -8.233474e-01 9.739749e-01 1.295160e+00 5.735046e-01 -2.092741e+00 2.475598e+00 3.291968e+00 < Transition dipole moment: 0 -> 5 -2.664628e-02 -1.395893e-02 -2.739973e-02 4.068933e-02 -6.772811e-02 -3.548008e-02 -6.964319e-02 1.034220e-01 < Transition dipole moment: 0 -> 6 7.473686e-03 6.617306e-02 -1.786957e-02 6.894963e-02 1.899622e-02 1.681952e-01 -4.541994e-02 1.752525e-01 < Transition dipole moment: 0 -> 7 -1.509227e-02 -1.328830e-02 1.770594e-02 2.679283e-02 -3.836072e-02 -3.377549e-02 4.500403e-02 6.810060e-02 < Transition dipole moment: 0 -> 8 -2.405941e-02 9.358000e-03 1.714597e-03 2.587213e-02 -6.115293e-02 2.378567e-02 4.358073e-03 6.576041e-02 < Transition dipole moment: 0 -> 9 1.278114e-03 2.522213e-02 -9.767428e-03 2.707752e-02 3.248642e-03 6.410828e-02 -2.482633e-02 6.882421e-02 < Transition dipole moment: 0 -> 10 -7.003567e-02 -1.331439e-01 -1.319828e-01 2.001293e-01 -1.780130e-01 -3.384181e-01 -3.354668e-01 5.086781e-01 < Transition dipole moment: 0 -> 11 1.296838e-01 -1.341542e-01 -4.959089e-02 1.930660e-01 3.296233e-01 -3.409860e-01 -1.260475e-01 4.907250e-01 < Transition dipole moment: 0 -> 12 1.135693e-01 5.120583e-02 -1.172487e-01 1.710769e-01 2.886644e-01 1.301523e-01 -2.980166e-01 4.348341e-01 < Transition dipole moment: 0 -> 13 -4.327721e-04 9.902347e-05 2.828274e-02 2.828622e-02 -1.099997e-03 2.516926e-04 7.188757e-02 7.189643e-02 < Transition dipole moment: 0 -> 14 -4.267860e-03 -2.970053e-02 -2.606393e-02 3.974499e-02 -1.084782e-02 -7.549122e-02 -6.624790e-02 1.010217e-01 < Transition dipole moment: 0 -> 15 -6.179393e-02 -4.796721e-03 -1.401570e-02 6.354477e-02 -1.570645e-01 -1.219205e-02 -3.562436e-02 1.615147e-01 < Transition dipole moment: 0 -> 16 -1.167652e-02 5.795673e-02 -6.328220e-02 8.660231e-02 -2.967875e-02 1.473113e-01 -1.608473e-01 2.201212e-01 < < < ********** DONE: PM3-CIS ********** < < > Error in pm3::Pm3::DoSCF: SCF did not met convergence criterion. maxIterationsSCF=50 > > key value pairs: > backtrace: > ../src/molds(+0x2a18f) [0x5630c3d4918f] > ../src/molds(+0x2a302) [0x5630c3d49302] > ../src/molds(+0x1edc5) [0x5630c3d3ddc5] > ../src/molds(+0xf2e3f) [0x5630c3e11e3f] > ../src/molds(+0xf3628) [0x5630c3e12628] > ../src/molds(+0x29292) [0x5630c3d48292] > /lib/x86_64-linux-gnu/libc.so.6(__libc_start_main+0xea) [0x7fb3b990ed0a] > ../src/molds(+0x2939a) [0x5630c3d4839a] < >>>>> The MolDS finished normally! <<<<< > >>>>> The MolDS finished abnormally.............. <<<<< >>> C2H6 <<< MPI processes: 1 MKL_NUM_THREADS:1 OMP_NUM_THREADS:1 command: ../src/molds < c2h6_pm3_directCIS_singlet.in > temp.dat command: diff c2h6_pm3_directCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < Energy of MO: 0 occ -1.267346e+00 -3.448652e+01 < Energy of MO: 1 occ -8.274441e-01 -2.251608e+01 < Energy of MO: 2 occ -5.676823e-01 -1.544755e+01 < Energy of MO: 3 occ -5.623206e-01 -1.530165e+01 < Energy of MO: 4 occ -4.990213e-01 -1.357917e+01 < Energy of MO: 5 occ -4.428108e-01 -1.204959e+01 < Energy of MO: 6 occ -4.364713e-01 -1.187708e+01 < Energy of MO: 7 unocc 1.458240e-01 3.968104e+00 < Energy of MO: 8 unocc 1.466731e-01 3.991211e+00 < Energy of MO: 9 unocc 1.509548e-01 4.107723e+00 < Energy of MO: 10 unocc 1.540652e-01 4.192360e+00 < Energy of MO: 11 unocc 1.736394e-01 4.725006e+00 < Energy of MO: 12 unocc 1.783150e-01 4.852237e+00 < Energy of MO: 13 unocc 1.840269e-01 5.007667e+00 > Energy of MO: 0 occ -3.510045e+00 -9.551394e+01 > Energy of MO: 1 occ -3.065410e+00 -8.341473e+01 > Energy of MO: 2 occ -2.785450e+00 -7.579655e+01 > Energy of MO: 3 occ -2.783610e+00 -7.574649e+01 > Energy of MO: 4 occ -2.689211e+00 -7.317775e+01 > Energy of MO: 5 occ -2.630753e+00 -7.158701e+01 > Energy of MO: 6 occ -2.562924e+00 -6.974127e+01 > Energy of MO: 7 unocc -2.502274e+00 -6.809087e+01 > Energy of MO: 8 unocc -2.483355e+00 -6.757607e+01 > Energy of MO: 9 unocc -2.481353e+00 -6.752159e+01 > Energy of MO: 10 unocc -2.419834e+00 -6.584756e+01 > Energy of MO: 11 unocc -2.080647e+00 -5.661773e+01 > Energy of MO: 12 unocc -2.024323e+00 -5.508507e+01 > Energy of MO: 13 unocc -2.005299e+00 -5.456740e+01 < Electronic energy(SCF): -1.212596e+01 -3.299667e+02 > Electronic energy(SCF): 4.144028e+00 1.127656e+02 < Total Dipole moment(SCF): -1.756247e-02 -3.270272e-02 -1.363573e-02 3.954543e-02 -4.463936e-02 -8.312204e-02 -3.465858e-02 1.005145e-01 > Total Dipole moment(SCF): 6.569508e+00 -1.642166e-01 -1.821230e-02 6.571585e+00 1.669803e+01 -4.173971e-01 -4.629105e-02 1.670331e+01 < Electronic Dipole moment(SCF): 1.012444e-02 -2.136713e-02 5.086683e-04 2.364989e-02 2.573377e-02 -5.430985e-02 1.292906e-03 6.011205e-02 > Electronic Dipole moment(SCF): 6.597195e+00 -1.528810e-01 -4.067894e-03 6.598967e+00 1.676840e+01 -3.885849e-01 -1.033956e-02 1.677291e+01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.174044e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.159704e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 4.160154e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 3.677095e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 3.744781e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 3.752872e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 3.744436e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 4.258139e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -6.642274e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.524534e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Excitation energies: 1 2.692493e-01 7.326706e+00 -6.090879e-01 (6 -> 8) < Excitation energies: 2 2.853618e-01 7.765152e+00 8.573696e-01 (6 -> 7) < Excitation energies: 3 2.895809e-01 7.879962e+00 -7.894735e-01 (5 -> 7) < Excitation energies: 4 2.934327e-01 7.984775e+00 7.664218e-01 (6 -> 10) < Excitation energies: 5 2.951240e-01 8.030797e+00 5.755698e-01 (6 -> 12) < Excitation energies: 6 3.012362e-01 8.197119e+00 5.901889e-01 (5 -> 13) < Excitation energies: 7 3.232280e-01 8.795551e+00 7.109278e-01 (6 -> 9) < Excitation energies: 8 3.247585e-01 8.837200e+00 8.508117e-01 (4 -> 7) < Excitation energies: 9 3.350517e-01 9.117294e+00 8.497680e-01 (6 -> 11) < Excitation energies: 10 3.402924e-01 9.259902e+00 8.920155e-01 (5 -> 11) < Excitation energies: 11 3.425944e-01 9.322544e+00 5.908558e-01 (5 -> 9) < Excitation energies: 12 3.464747e-01 9.428131e+00 5.803904e-01 (5 -> 8) < Excitation energies: 13 3.490881e-01 9.499246e+00 6.903454e-01 (5 -> 12) < Excitation energies: 14 3.606868e-01 9.814866e+00 5.942548e-01 (6 -> 12) < Excitation energies: 15 3.618430e-01 9.846328e+00 6.409886e-01 (6 -> 13) < Excitation energies: 16 3.879885e-01 1.055779e+01 8.831510e-01 (4 -> 8) < Excitation energies: 17 3.940770e-01 1.072347e+01 8.997927e-01 (4 -> 9) < Excitation energies: 18 4.002150e-01 1.089049e+01 8.967807e-01 (4 -> 10) < Excitation energies: 19 4.018487e-01 1.093495e+01 9.719655e-01 (4 -> 12) < Excitation energies: 20 4.052586e-01 1.102774e+01 9.665813e-01 (4 -> 13) < Excitation energies: 21 4.123003e-01 1.121935e+01 8.585628e-01 (4 -> 11) < Excitation energies: 22 4.336865e-01 1.180131e+01 -7.758796e-01 (3 -> 7) < Excitation energies: 23 4.391969e-01 1.195125e+01 7.673005e-01 (2 -> 7) < Excitation energies: 24 4.635314e-01 1.261343e+01 8.269670e-01 (3 -> 8) < Excitation energies: 25 4.691340e-01 1.276589e+01 7.569170e-01 (3 -> 9) < Excitation energies: 26 4.719833e-01 1.284342e+01 7.527175e-01 (2 -> 8) < Excitation energies: 27 4.755831e-01 1.294138e+01 8.423186e-01 (2 -> 9) < Excitation energies: 28 4.765290e-01 1.296712e+01 8.264832e-01 (3 -> 10) < Excitation energies: 29 4.811608e-01 1.309316e+01 6.626313e-01 (2 -> 10) < Excitation energies: 30 4.873764e-01 1.326229e+01 5.356953e-01 (3 -> 12) < Excitation energies: 31 4.887782e-01 1.330044e+01 7.903449e-01 (3 -> 11) < Excitation energies: 32 4.931974e-01 1.342069e+01 8.266399e-01 (2 -> 11) < Excitation energies: 33 4.949827e-01 1.346927e+01 -7.421999e-01 (2 -> 12) < Excitation energies: 34 5.032875e-01 1.369526e+01 7.210432e-01 (2 -> 13) < Excitation energies: 35 5.036422e-01 1.370491e+01 6.324255e-01 (3 -> 13) < Excitation energies: 36 7.092532e-01 1.929992e+01 9.173550e-01 (1 -> 7) < Excitation energies: 37 7.140467e-01 1.943036e+01 9.307018e-01 (1 -> 8) < Excitation energies: 38 7.171695e-01 1.951533e+01 9.462074e-01 (1 -> 9) < Excitation energies: 39 7.269535e-01 1.978157e+01 9.547449e-01 (1 -> 10) < Excitation energies: 40 7.439535e-01 2.024417e+01 9.833087e-01 (1 -> 12) < Excitation energies: 41 7.468233e-01 2.032226e+01 9.741888e-01 (1 -> 11) < Excitation energies: 42 7.477853e-01 2.034844e+01 9.754320e-01 (1 -> 13) < Excitation energies: 43 1.107625e+00 3.014025e+01 -7.755024e-01 (0 -> 7) < Excitation energies: 44 1.149009e+00 3.126638e+01 9.354525e-01 (0 -> 8) < Excitation energies: 45 1.152999e+00 3.137495e+01 9.464152e-01 (0 -> 9) < Excitation energies: 46 1.162344e+00 3.162924e+01 9.557928e-01 (0 -> 10) < Excitation energies: 47 1.171343e+00 3.187412e+01 8.386448e-01 (0 -> 11) < Excitation energies: 48 1.176330e+00 3.200982e+01 9.933799e-01 (0 -> 12) < Excitation energies: 49 1.181425e+00 3.214846e+01 9.928423e-01 (0 -> 13) > Excitation energies: 1 -5.303959e-02 -1.443292e+00 1.214425e-03 (6 -> 7) > Excitation energies: 2 -3.826123e-02 -1.041149e+00 2.816008e-02 (6 -> 7) > Excitation energies: 3 -1.758898e-02 -4.786244e-01 1.979767e-02 (6 -> 8) > Excitation energies: 4 2.750948e-02 7.485770e-01 9.723150e-01 (6 -> 7) > Excitation energies: 5 4.169096e-02 1.134478e+00 9.453740e-01 (6 -> 8) > Excitation energies: 6 4.277136e-02 1.163877e+00 9.455202e-01 (6 -> 9) > Excitation energies: 7 8.157242e-02 2.219716e+00 2.220605e-02 (6 -> 7) > Excitation energies: 8 8.445842e-02 2.298249e+00 9.613951e-02 (6 -> 7) > Excitation energies: 9 1.545061e-01 4.204360e+00 8.909494e-02 (6 -> 11) > Excitation energies: 10 1.907243e-01 5.189914e+00 3.785990e-02 (6 -> 8) > Excitation energies: 11 1.923020e-01 5.232845e+00 3.954327e-02 (6 -> 9) > Excitation energies: 12 2.036665e-01 5.542093e+00 1.598197e-01 (6 -> 10) > Excitation energies: 13 2.584249e-01 7.032155e+00 9.194840e-01 (5 -> 11) > Excitation energies: 14 2.780443e-01 7.566032e+00 5.325486e-02 (5 -> 11) > Excitation energies: 15 2.810220e-01 7.647060e+00 1.089223e-01 (5 -> 11) > Excitation energies: 16 2.986250e-01 8.126066e+00 3.951398e-01 (5 -> 12) > Excitation energies: 17 2.998558e-01 8.159556e+00 7.280660e-01 (5 -> 12) > Excitation energies: 18 3.007711e-01 8.184463e+00 -1.782898e-01 (5 -> 13) > Excitation energies: 19 3.009903e-01 8.190428e+00 4.142595e-01 (5 -> 12) > Excitation energies: 20 3.025964e-01 8.234133e+00 4.004886e-01 (5 -> 13) > Excitation energies: 21 3.030874e-01 8.247495e+00 5.716154e-01 (5 -> 13) > Excitation energies: 22 3.391970e-01 9.230093e+00 5.650921e-01 (6 -> 11) > Excitation energies: 23 3.492974e-01 9.504943e+00 9.277702e-01 (6 -> 12) > Excitation energies: 24 3.623146e-01 9.859161e+00 8.841939e-02 (5 -> 10) > Excitation energies: 25 3.682891e-01 1.002174e+01 8.816883e-01 (6 -> 13) > Excitation energies: 26 4.117865e-01 1.120537e+01 6.117353e-01 (6 -> 11) > Excitation energies: 27 4.886518e-01 1.329700e+01 2.652807e-01 (4 -> 11) > Excitation energies: 28 5.310270e-01 1.445009e+01 1.724768e-01 (4 -> 12) > Excitation energies: 29 5.483104e-01 1.492040e+01 8.499975e-02 (4 -> 11) > Excitation energies: 30 5.494074e-01 1.495026e+01 4.540571e-02 (4 -> 11) > Excitation energies: 31 5.599053e-01 1.523592e+01 9.224381e-01 (4 -> 11) > Excitation energies: 32 5.870227e-01 1.597383e+01 9.215673e-01 (4 -> 12) > Excitation energies: 33 6.041003e-01 1.643854e+01 9.251364e-01 (4 -> 13) > Excitation energies: 34 6.962321e-01 1.894559e+01 7.340718e-01 (3 -> 11) > Excitation energies: 35 7.015947e-01 1.909152e+01 7.329375e-01 (2 -> 11) > Excitation energies: 36 7.543925e-01 2.052823e+01 7.946493e-01 (3 -> 12) > Excitation energies: 37 7.578463e-01 2.062221e+01 7.937667e-01 (2 -> 12) > Excitation energies: 38 7.713604e-01 2.098995e+01 -7.287578e-01 (3 -> 13) > Excitation energies: 39 7.769700e-01 2.114260e+01 7.274521e-01 (2 -> 13) > Excitation energies: 40 8.677384e-01 2.361255e+01 9.337980e-01 (1 -> 11) > Excitation energies: 41 8.914251e-01 2.425711e+01 9.437601e-01 (1 -> 12) > Excitation energies: 42 9.104229e-01 2.477406e+01 9.219123e-01 (1 -> 13) > Excitation energies: 43 9.794645e-01 2.665280e+01 9.749269e-01 (0 -> 7) > Excitation energies: 44 1.009394e+00 2.746722e+01 9.933860e-01 (0 -> 8) > Excitation energies: 45 1.011013e+00 2.751128e+01 9.940338e-01 (0 -> 9) > Excitation energies: 46 1.044997e+00 2.843604e+01 9.850225e-01 (0 -> 10) > Excitation energies: 47 1.382207e+00 3.761207e+01 9.850134e-01 (0 -> 11) > Excitation energies: 48 1.427453e+00 3.884329e+01 9.787201e-01 (0 -> 12) > Excitation energies: 49 1.445876e+00 3.934459e+01 9.771652e-01 (0 -> 13) < Total dipole moment: 0 -1.756247e-02 -3.270272e-02 -1.363573e-02 3.954543e-02 -4.463936e-02 -8.312204e-02 -3.465858e-02 1.005145e-01 < Total dipole moment: 1 -2.481910e-02 -8.193952e-02 -1.653058e-02 8.719710e-02 -6.308388e-02 -2.082695e-01 -4.201655e-02 2.216330e-01 < Total dipole moment: 2 -3.897313e-02 -3.848382e-02 -3.566963e-02 6.536231e-02 -9.905982e-02 -9.781612e-02 -9.066318e-02 1.661344e-01 < Total dipole moment: 3 -9.143994e-02 -5.150514e-02 -4.032905e-02 1.124299e-01 -2.324172e-01 -1.309130e-01 -1.025062e-01 2.857683e-01 < Total dipole moment: 4 1.043005e-01 8.521569e-02 2.357815e-02 1.367342e-01 2.651054e-01 2.165967e-01 5.992968e-02 3.475437e-01 < Total dipole moment: 5 6.136801e-02 4.044671e-02 9.203236e-03 7.407205e-02 1.559820e-01 1.028053e-01 2.339230e-02 1.882724e-01 < Total dipole moment: 6 1.579476e-02 2.971093e-02 5.732276e-03 3.413316e-02 4.014628e-02 7.551766e-02 1.456999e-02 8.675785e-02 < Total dipole moment: 7 -1.877718e-02 -1.127666e-01 -9.607304e-03 1.147222e-01 -4.772683e-02 -2.866241e-01 -2.441933e-02 2.915948e-01 < Total dipole moment: 8 -1.021154e-01 -6.574314e-02 -5.457577e-02 1.331474e-01 -2.595516e-01 -1.671024e-01 -1.387178e-01 3.384271e-01 < Total dipole moment: 9 1.872865e-02 -1.616807e-02 -4.880447e-03 2.521880e-02 4.760350e-02 -4.109516e-02 -1.240486e-02 6.409981e-02 < Total dipole moment: 10 -3.567218e-02 -3.174745e-02 -5.693828e-03 4.809183e-02 -9.066965e-02 -8.069398e-02 -1.447227e-02 1.222373e-01 < Total dipole moment: 11 -4.608258e-02 -1.014867e-01 -1.989905e-02 1.132216e-01 -1.171302e-01 -2.579535e-01 -5.057834e-02 2.877806e-01 < Total dipole moment: 12 -2.256161e-02 -8.379659e-02 -1.780586e-02 8.858862e-02 -5.734591e-02 -2.129897e-01 -4.525799e-02 2.251698e-01 < Total dipole moment: 13 1.788377e-02 -2.108934e-02 -2.122683e-03 2.773257e-02 4.545601e-02 -5.360377e-02 -5.395323e-03 7.048917e-02 < Total dipole moment: 14 4.509204e-02 1.927922e-02 8.383813e-03 4.975207e-02 1.146126e-01 4.900290e-02 2.130953e-02 1.264572e-01 < Total dipole moment: 15 4.702750e-02 8.175319e-03 7.118331e-03 4.826067e-02 1.195320e-01 2.077959e-02 1.809300e-02 1.226664e-01 < Total dipole moment: 16 -6.418639e-02 -5.469067e-02 -5.516997e-02 1.007705e-01 -1.631456e-01 -1.390098e-01 -1.402281e-01 2.561330e-01 < Total dipole moment: 17 -5.675696e-02 -1.853971e-01 -7.156132e-03 1.940223e-01 -1.442618e-01 -4.712326e-01 -1.818908e-02 4.931556e-01 < Total dipole moment: 18 9.646258e-02 1.124838e-01 2.131851e-02 1.497067e-01 2.451835e-01 2.859053e-01 5.418626e-02 3.805167e-01 < Total dipole moment: 19 3.092566e-02 -2.606535e-02 -1.070249e-02 4.183709e-02 7.860519e-02 -6.625153e-02 -2.720302e-02 1.063393e-01 < Total dipole moment: 20 -3.169170e-02 -2.757919e-02 -1.563037e-02 4.482504e-02 -8.055229e-02 -7.009932e-02 -3.972845e-02 1.139339e-01 < Total dipole moment: 21 -4.544101e-02 -5.112496e-02 -2.245302e-02 7.199156e-02 -1.154996e-01 -1.299467e-01 -5.706990e-02 1.829843e-01 < Total dipole moment: 22 -1.370129e-01 -6.868753e-02 -3.641791e-02 1.575334e-01 -3.482520e-01 -1.745863e-01 -9.256510e-02 4.004100e-01 < Total dipole moment: 23 -8.037588e-02 -3.578590e-02 -5.086798e-02 1.016291e-01 -2.042952e-01 -9.095871e-02 -1.292935e-01 2.583153e-01 < Total dipole moment: 24 -8.605657e-02 -5.952327e-02 -3.675041e-02 1.109024e-01 -2.187340e-01 -1.512931e-01 -9.341025e-02 2.818859e-01 < Total dipole moment: 25 -7.589704e-02 -1.366126e-01 -9.352272e-03 1.565594e-01 -1.929111e-01 -3.472347e-01 -2.377111e-02 3.979343e-01 < Total dipole moment: 26 -6.082474e-02 -6.729329e-02 -3.836304e-02 9.848735e-02 -1.546011e-01 -1.710425e-01 -9.750914e-02 2.503299e-01 < Total dipole moment: 27 -5.179928e-02 -1.444904e-01 -1.103225e-02 1.538908e-01 -1.316607e-01 -3.672582e-01 -2.804119e-02 3.911514e-01 < Total dipole moment: 28 3.548421e-02 6.724772e-02 2.429402e-02 7.982220e-02 9.019189e-02 1.709267e-01 6.174926e-02 2.028878e-01 < Total dipole moment: 29 3.967060e-02 5.526455e-02 5.261469e-03 6.823203e-02 1.008326e-01 1.404685e-01 1.337332e-02 1.734286e-01 < Total dipole moment: 30 8.141835e-03 1.909074e-02 -1.735468e-04 2.075515e-02 2.069449e-02 4.852384e-02 -4.411120e-04 5.275433e-02 < Total dipole moment: 31 -6.886189e-02 -3.267510e-02 -8.116677e-03 7.665183e-02 -1.750295e-01 -8.305183e-02 -2.063054e-02 1.948296e-01 < Total dipole moment: 32 -2.994064e-02 -5.479513e-03 -2.328298e-02 3.832185e-02 -7.610153e-02 -1.392754e-02 -5.917946e-02 9.740445e-02 < Total dipole moment: 33 -1.369097e-02 -2.123413e-02 -1.105333e-02 2.757729e-02 -3.479898e-02 -5.397178e-02 -2.809477e-02 7.009449e-02 < Total dipole moment: 34 -2.260702e-02 -1.300922e-02 -1.064289e-02 2.817070e-02 -5.746132e-02 -3.306616e-02 -2.705153e-02 7.160279e-02 < Total dipole moment: 35 -2.377035e-02 -1.591624e-02 -7.711328e-03 2.962804e-02 -6.041822e-02 -4.045506e-02 -1.960024e-02 7.530699e-02 < Total dipole moment: 36 -8.084799e-02 -6.336854e-02 -5.646654e-02 1.172196e-01 -2.054951e-01 -1.610668e-01 -1.435237e-01 2.979426e-01 < Total dipole moment: 37 -3.972223e-02 -5.101624e-02 -5.460464e-02 8.462966e-02 -1.009639e-01 -1.296704e-01 -1.387912e-01 2.151072e-01 < Total dipole moment: 38 -2.205876e-02 -1.948506e-01 7.184167e-04 1.960966e-01 -5.606778e-02 -4.952610e-01 1.826034e-03 4.984279e-01 < Total dipole moment: 39 1.356997e-01 1.283428e-01 2.846139e-02 1.889348e-01 3.449144e-01 3.262150e-01 7.234164e-02 4.802244e-01 < Total dipole moment: 40 6.055888e-02 -2.439874e-02 -6.975164e-03 6.566071e-02 1.539253e-01 -6.201542e-02 -1.772910e-02 1.668929e-01 < Total dipole moment: 41 -1.172409e-03 -3.531115e-02 -1.084302e-02 3.695704e-02 -2.979966e-03 -8.975201e-02 -2.756022e-02 9.393545e-02 < Total dipole moment: 42 -1.348026e-03 -2.704361e-02 -1.076649e-02 2.913917e-02 -3.426341e-03 -6.873801e-02 -2.736569e-02 7.406440e-02 < Total dipole moment: 43 -1.152645e-01 -8.562352e-02 -5.651433e-02 1.543086e-01 -2.929731e-01 -2.176333e-01 -1.436451e-01 3.922135e-01 < Total dipole moment: 44 -9.484123e-02 -7.692594e-02 -6.751944e-02 1.395397e-01 -2.410624e-01 -1.955263e-01 -1.716173e-01 3.546747e-01 < Total dipole moment: 45 -7.304335e-02 -2.178390e-01 -1.060895e-02 2.300037e-01 -1.856577e-01 -5.536915e-01 -2.696528e-02 5.846112e-01 < Total dipole moment: 46 8.245651e-02 9.978343e-02 1.685998e-02 1.305376e-01 2.095836e-01 2.536242e-01 4.285380e-02 3.317936e-01 < Total dipole moment: 47 -7.844070e-02 -6.845067e-02 -3.640787e-02 1.102904e-01 -1.993764e-01 -1.739843e-01 -9.253959e-02 2.803303e-01 < Total dipole moment: 48 7.874246e-03 -5.059963e-02 -1.872072e-02 5.452332e-02 2.001434e-02 -1.286115e-01 -4.758335e-02 1.385845e-01 < Total dipole moment: 49 -5.487432e-02 -5.067466e-02 -2.311265e-02 7.818764e-02 -1.394766e-01 -1.288022e-01 -5.874650e-02 1.987332e-01 > Total dipole moment: 0 6.569508e+00 -1.642166e-01 -1.821230e-02 6.571585e+00 1.669803e+01 -4.173971e-01 -4.629105e-02 1.670331e+01 > Total dipole moment: 1 6.569509e+00 -1.642166e-01 -1.821229e-02 6.571587e+00 1.669803e+01 -4.173971e-01 -4.629102e-02 1.670331e+01 > Total dipole moment: 2 6.570293e+00 -1.642197e-01 -1.820739e-02 6.572370e+00 1.670002e+01 -4.174050e-01 -4.627859e-02 1.670530e+01 > Total dipole moment: 3 6.570034e+00 -1.642295e-01 -1.821570e-02 6.572111e+00 1.669936e+01 -4.174297e-01 -4.629970e-02 1.670464e+01 > Total dipole moment: 4 7.501746e+00 -1.678247e-01 -1.234017e-02 7.503633e+00 1.906754e+01 -4.265680e-01 -3.136559e-02 1.907234e+01 > Total dipole moment: 5 7.671965e+00 -1.964467e-01 -2.742183e-02 7.674529e+00 1.950019e+01 -4.993179e-01 -6.969935e-02 1.950671e+01 > Total dipole moment: 6 7.668526e+00 -2.010473e-01 -2.056624e-02 7.671189e+00 1.949145e+01 -5.110114e-01 -5.227419e-02 1.949822e+01 > Total dipole moment: 7 6.570027e+00 -1.642368e-01 -1.821155e-02 6.572104e+00 1.669935e+01 -4.174485e-01 -4.628914e-02 1.670463e+01 > Total dipole moment: 8 6.579783e+00 -1.645711e-01 -1.817257e-02 6.581866e+00 1.672414e+01 -4.182981e-01 -4.619008e-02 1.672944e+01 > Total dipole moment: 9 6.565457e+00 -1.675041e-01 -1.846451e-02 6.567619e+00 1.668773e+01 -4.257532e-01 -4.693211e-02 1.669323e+01 > Total dipole moment: 10 6.571462e+00 -1.642767e-01 -1.822971e-02 6.573541e+00 1.670299e+01 -4.175498e-01 -4.633530e-02 1.670828e+01 > Total dipole moment: 11 6.571737e+00 -1.642849e-01 -1.821475e-02 6.573815e+00 1.670369e+01 -4.175707e-01 -4.629729e-02 1.670898e+01 > Total dipole moment: 12 6.541659e+00 -1.713674e-01 -1.938030e-02 6.543932e+00 1.662724e+01 -4.355725e-01 -4.925981e-02 1.663302e+01 > Total dipole moment: 13 6.478925e+00 -5.511621e-01 -4.223443e-02 6.502463e+00 1.646779e+01 -1.400915e+00 -1.073492e-01 1.652762e+01 > Total dipole moment: 14 6.569562e+00 -1.654648e-01 -1.829006e-02 6.571671e+00 1.669817e+01 -4.205697e-01 -4.648871e-02 1.670353e+01 > Total dipole moment: 15 6.571245e+00 -1.665667e-01 -1.851959e-02 6.573381e+00 1.670244e+01 -4.233704e-01 -4.707211e-02 1.670787e+01 > Total dipole moment: 16 6.609354e+00 -2.469722e-01 -1.643204e-02 6.613987e+00 1.679930e+01 -6.277408e-01 -4.176608e-02 1.681108e+01 > Total dipole moment: 17 6.695715e+00 -4.560941e-01 -1.202386e-02 6.711242e+00 1.701881e+01 -1.159276e+00 -3.056162e-02 1.705828e+01 > Total dipole moment: 18 6.574415e+00 -1.492467e-01 -1.811221e-02 6.576134e+00 1.671050e+01 -3.793474e-01 -4.603666e-02 1.671487e+01 > Total dipole moment: 19 6.605332e+00 -2.504760e-01 -1.640991e-02 6.610100e+00 1.678908e+01 -6.366467e-01 -4.170985e-02 1.680120e+01 > Total dipole moment: 20 6.533392e+00 -4.078058e-02 -2.021112e-02 6.533550e+00 1.660623e+01 -1.036539e-01 -5.137154e-02 1.660663e+01 > Total dipole moment: 21 6.448529e+00 1.009657e-01 -2.412617e-02 6.449365e+00 1.639053e+01 2.566294e-01 -6.132261e-02 1.639265e+01 > Total dipole moment: 22 6.367518e+00 -2.171300e-01 -2.846700e-02 6.371283e+00 1.618462e+01 -5.518896e-01 -7.235592e-02 1.619419e+01 > Total dipole moment: 23 6.323972e+00 -6.777691e-01 -1.106705e-02 6.360198e+00 1.607394e+01 -1.722718e+00 -2.812964e-02 1.616601e+01 > Total dipole moment: 24 6.564576e+00 -1.647284e-01 -1.855016e-02 6.566669e+00 1.668549e+01 -4.186978e-01 -4.714981e-02 1.669081e+01 > Total dipole moment: 25 6.230519e+00 7.763175e-01 -1.727381e-02 6.278721e+00 1.583640e+01 1.973203e+00 -4.390566e-02 1.595892e+01 > Total dipole moment: 26 6.105894e+00 -2.243784e-01 -3.610806e-02 6.110122e+00 1.551964e+01 -5.703131e-01 -9.177756e-02 1.553038e+01 > Total dipole moment: 27 6.482175e+00 -2.010208e-01 -2.075571e-02 6.485325e+00 1.647605e+01 -5.109440e-01 -5.275576e-02 1.648405e+01 > Total dipole moment: 28 6.504110e+00 -1.921225e-01 -1.891352e-02 6.506975e+00 1.653180e+01 -4.883268e-01 -4.807337e-02 1.653908e+01 > Total dipole moment: 29 6.560864e+00 -1.681013e-01 -1.844611e-02 6.563044e+00 1.667606e+01 -4.272709e-01 -4.688534e-02 1.668160e+01 > Total dipole moment: 30 6.564802e+00 -1.660579e-01 -1.834494e-02 6.566927e+00 1.668606e+01 -4.220773e-01 -4.662818e-02 1.669147e+01 > Total dipole moment: 31 5.536138e+00 -5.453505e-01 -4.422342e-02 5.563109e+00 1.407146e+01 -1.386143e+00 -1.124047e-01 1.414002e+01 > Total dipole moment: 32 5.870066e+00 -6.348142e-01 -9.630194e-03 5.904300e+00 1.492022e+01 -1.613537e+00 -2.447752e-02 1.500724e+01 > Total dipole moment: 33 5.711843e+00 7.578495e-01 -1.582008e-02 5.761921e+00 1.451806e+01 1.926262e+00 -4.021063e-02 1.464535e+01 > Total dipole moment: 34 5.216171e+00 -6.287756e-01 -4.702576e-02 5.254142e+00 1.325819e+01 -1.598188e+00 -1.195276e-01 1.335470e+01 > Total dipole moment: 35 5.223725e+00 -6.290963e-01 -4.678950e-02 5.261678e+00 1.327739e+01 -1.599004e+00 -1.189271e-01 1.337385e+01 > Total dipole moment: 36 5.608240e+00 -6.630162e-01 -7.441780e-03 5.647300e+00 1.425473e+01 -1.685219e+00 -1.891512e-02 1.435401e+01 > Total dipole moment: 37 5.615672e+00 -6.654151e-01 -6.416129e-03 5.654961e+00 1.427362e+01 -1.691317e+00 -1.630818e-02 1.437348e+01 > Total dipole moment: 38 5.464143e+00 8.621690e-01 -1.317845e-02 5.531760e+00 1.388847e+01 2.191416e+00 -3.349630e-02 1.406033e+01 > Total dipole moment: 39 5.472965e+00 8.624400e-01 -1.294803e-02 5.540515e+00 1.391089e+01 2.192104e+00 -3.291062e-02 1.408259e+01 > Total dipole moment: 40 5.921730e+00 -5.801977e-01 -4.402902e-02 5.950248e+00 1.505154e+01 -1.474716e+00 -1.119106e-01 1.512403e+01 > Total dipole moment: 41 6.227599e+00 -6.571798e-01 -7.734142e-03 6.262183e+00 1.582898e+01 -1.670385e+00 -1.965823e-02 1.591688e+01 > Total dipole moment: 42 6.093388e+00 7.474040e-01 -1.480270e-02 6.139072e+00 1.548785e+01 1.899712e+00 -3.762473e-02 1.560397e+01 > Total dipole moment: 43 7.142454e+00 -1.628370e-01 -9.407839e-03 7.144316e+00 1.815431e+01 -4.138905e-01 -2.391235e-02 1.815904e+01 > Total dipole moment: 44 7.303601e+00 -1.823612e-01 -2.439560e-02 7.305918e+00 1.856391e+01 -4.635159e-01 -6.200745e-02 1.856979e+01 > Total dipole moment: 45 7.305966e+00 -1.881059e-01 -1.586022e-02 7.308404e+00 1.856992e+01 -4.781175e-01 -4.031266e-02 1.857611e+01 > Total dipole moment: 46 5.171120e+00 -3.320642e-01 -6.092117e-02 5.182129e+00 1.314368e+01 -8.440232e-01 -1.548462e-01 1.317166e+01 > Total dipole moment: 47 5.570733e+00 -6.363987e-01 -4.717221e-02 5.607164e+00 1.415939e+01 -1.617565e+00 -1.198998e-01 1.425199e+01 > Total dipole moment: 48 5.961389e+00 -6.756337e-01 -7.249196e-03 5.999558e+00 1.515234e+01 -1.717290e+00 -1.842562e-02 1.524936e+01 > Total dipole moment: 49 5.819869e+00 8.493988e-01 -1.350086e-02 5.881542e+00 1.479263e+01 2.158957e+00 -3.431576e-02 1.494939e+01 < Electronic dipole moment: 0 1.012444e-02 -2.136713e-02 5.086683e-04 2.364989e-02 2.573377e-02 -5.430985e-02 1.292906e-03 6.011205e-02 < Electronic dipole moment: 1 2.867808e-03 -7.060394e-02 -2.386179e-03 7.070244e-02 7.289242e-03 -1.794574e-01 -6.065063e-03 1.797077e-01 < Electronic dipole moment: 2 -1.128621e-02 -2.714823e-02 -2.152523e-02 3.643817e-02 -2.868670e-02 -6.900394e-02 -5.471169e-02 9.261662e-02 < Electronic dipole moment: 3 -6.375303e-02 -4.016955e-02 -2.618465e-02 7.977266e-02 -1.620441e-01 -1.021008e-01 -6.655475e-02 2.027619e-01 < Electronic dipole moment: 4 1.319874e-01 9.655127e-02 3.772255e-02 1.678267e-01 3.354786e-01 2.454089e-01 9.588117e-02 4.265731e-01 < Electronic dipole moment: 5 8.905492e-02 5.178229e-02 2.334764e-02 1.056281e-01 2.263551e-01 1.316175e-01 5.934379e-02 2.684799e-01 < Electronic dipole moment: 6 4.348167e-02 4.104651e-02 1.987668e-02 6.301233e-02 1.105194e-01 1.043298e-01 5.052148e-02 1.601614e-01 < Electronic dipole moment: 7 8.909737e-03 -1.014310e-01 4.537098e-03 1.019226e-01 2.264630e-02 -2.578119e-01 1.153215e-02 2.590614e-01 < Electronic dipole moment: 8 -7.442852e-02 -5.440755e-02 -4.043137e-02 1.006702e-01 -1.891785e-01 -1.382902e-01 -1.027663e-01 2.558781e-01 < Electronic dipole moment: 9 4.641557e-02 -4.832491e-03 9.263954e-03 4.757708e-02 1.179766e-01 -1.228297e-02 2.354663e-02 1.209289e-01 < Electronic dipole moment: 10 -7.985263e-03 -2.041186e-02 8.450573e-03 2.349087e-02 -2.029652e-02 -5.188179e-02 2.147922e-02 5.970784e-02 < Electronic dipole moment: 11 -1.839566e-02 -9.015110e-02 -5.754646e-03 9.218859e-02 -4.675712e-02 -2.291413e-01 -1.462686e-02 2.343201e-01 < Electronic dipole moment: 12 5.125301e-03 -7.246100e-02 -3.661460e-03 7.273426e-02 1.302722e-02 -1.841775e-01 -9.306505e-03 1.848721e-01 < Electronic dipole moment: 13 4.557068e-02 -9.753758e-03 1.202172e-02 4.812842e-02 1.158291e-01 -2.479159e-02 3.055617e-02 1.223303e-01 < Electronic dipole moment: 14 7.277895e-02 3.061481e-02 2.252821e-02 8.210702e-02 1.849857e-01 7.781509e-02 5.726102e-02 2.086953e-01 < Electronic dipole moment: 15 7.471441e-02 1.951090e-02 2.126273e-02 8.009384e-02 1.899051e-01 4.959178e-02 5.404448e-02 2.035783e-01 < Electronic dipole moment: 16 -3.649947e-02 -4.335508e-02 -4.102557e-02 6.996408e-02 -9.277243e-02 -1.101976e-01 -1.042766e-01 1.778310e-01 < Electronic dipole moment: 17 -2.907005e-02 -1.740615e-01 6.988270e-03 1.766107e-01 -7.388871e-02 -4.424204e-01 1.776241e-02 4.488996e-01 < Electronic dipole moment: 18 1.241495e-01 1.238194e-01 3.546291e-02 1.788909e-01 3.155566e-01 3.147175e-01 9.013775e-02 4.546954e-01 < Electronic dipole moment: 19 5.861257e-02 -1.472977e-02 3.441911e-03 6.053302e-02 1.489783e-01 -3.743935e-02 8.748466e-03 1.538596e-01 < Electronic dipole moment: 20 -4.004792e-03 -1.624361e-02 -1.485971e-03 1.679587e-02 -1.017917e-02 -4.128713e-02 -3.776962e-03 4.269085e-02 < Electronic dipole moment: 21 -1.775410e-02 -3.978938e-02 -8.308619e-03 4.435578e-02 -4.512643e-02 -1.011345e-01 -2.111841e-02 1.127412e-01 < Electronic dipole moment: 22 -1.093260e-01 -5.735195e-02 -2.227350e-02 1.254493e-01 -2.778789e-01 -1.457741e-01 -5.661361e-02 3.188603e-01 < Electronic dipole moment: 23 -5.268897e-02 -2.445032e-02 -3.672358e-02 6.872094e-02 -1.339220e-01 -6.214652e-02 -9.334205e-02 1.746712e-01 < Electronic dipole moment: 24 -5.836966e-02 -4.818768e-02 -2.260601e-02 7.899432e-02 -1.483609e-01 -1.224809e-01 -5.745876e-02 2.007836e-01 < Electronic dipole moment: 25 -4.821013e-02 -1.252770e-01 4.792130e-03 1.343187e-01 -1.225379e-01 -3.184225e-01 1.218038e-02 3.414042e-01 < Electronic dipole moment: 26 -3.313782e-02 -5.595771e-02 -2.421864e-02 6.939685e-02 -8.422796e-02 -1.422303e-01 -6.155765e-02 1.763892e-01 < Electronic dipole moment: 27 -2.411237e-02 -1.331549e-01 3.112150e-03 1.353562e-01 -6.128755e-02 -3.384460e-01 7.910297e-03 3.440413e-01 < Electronic dipole moment: 28 6.317113e-02 7.858330e-02 3.843842e-02 1.079048e-01 1.605650e-01 1.997389e-01 9.770075e-02 2.742666e-01 < Electronic dipole moment: 29 6.735751e-02 6.660013e-02 1.940587e-02 9.669126e-02 1.712058e-01 1.692807e-01 4.932481e-02 2.457647e-01 < Electronic dipole moment: 30 3.582875e-02 3.042633e-02 1.397085e-02 4.903718e-02 9.106761e-02 7.733602e-02 3.551038e-02 1.246401e-01 < Electronic dipole moment: 31 -4.117498e-02 -2.133951e-02 6.027724e-03 4.676631e-02 -1.046564e-01 -5.423965e-02 1.532095e-02 1.188681e-01 < Electronic dipole moment: 32 -2.253725e-03 5.856071e-03 -9.138584e-03 1.108542e-02 -5.728399e-03 1.488465e-02 -2.322797e-02 2.817634e-02 < Electronic dipole moment: 33 1.399594e-02 -9.898542e-03 3.091072e-03 1.741902e-02 3.557415e-02 -2.515959e-02 7.856722e-03 4.427475e-02 < Electronic dipole moment: 34 5.079894e-03 -1.673641e-03 3.501514e-03 6.392730e-03 1.291181e-02 -4.253971e-03 8.899962e-03 1.624870e-02 < Electronic dipole moment: 35 3.916561e-03 -4.580658e-03 6.433073e-03 8.815118e-03 9.954906e-03 -1.164287e-02 1.635124e-02 2.240580e-02 < Electronic dipole moment: 36 -5.316108e-02 -5.203296e-02 -4.232214e-02 8.558442e-02 -1.351220e-01 -1.322546e-01 -1.075722e-01 2.175339e-01 < Electronic dipole moment: 37 -1.203532e-02 -3.968066e-02 -4.046023e-02 5.793474e-02 -3.059074e-02 -1.008582e-01 -1.028397e-01 1.472555e-01 < Electronic dipole moment: 38 5.628154e-03 -1.835151e-01 1.486282e-02 1.842019e-01 1.430534e-02 -4.664488e-01 3.777752e-02 4.681947e-01 < Electronic dipole moment: 39 1.633867e-01 1.396784e-01 4.260579e-02 2.191358e-01 4.152875e-01 3.550272e-01 1.082931e-01 5.569879e-01 < Electronic dipole moment: 40 8.824579e-02 -1.306315e-02 7.169237e-03 8.949505e-02 2.242985e-01 -3.320323e-02 1.822239e-02 2.274738e-01 < Electronic dipole moment: 41 2.651450e-02 -2.397557e-02 3.301377e-03 3.589911e-02 6.739316e-02 -6.093982e-02 8.391265e-03 9.124644e-02 < Electronic dipole moment: 42 2.633889e-02 -1.570803e-02 3.377912e-03 3.085270e-02 6.694679e-02 -3.992583e-02 8.585799e-03 7.841977e-02 < Electronic dipole moment: 43 -8.757755e-02 -7.428794e-02 -4.236993e-02 1.224081e-01 -2.226000e-01 -1.888211e-01 -1.076936e-01 3.111303e-01 < Electronic dipole moment: 44 -6.715432e-02 -6.559036e-02 -5.337504e-02 1.079847e-01 -1.706893e-01 -1.667141e-01 -1.356659e-01 2.744698e-01 < Electronic dipole moment: 45 -4.535644e-02 -2.065034e-01 3.535446e-03 2.114553e-01 -1.152846e-01 -5.248793e-01 8.986210e-03 5.374659e-01 < Electronic dipole moment: 46 1.101434e-01 1.111190e-01 3.100438e-02 1.595001e-01 2.799567e-01 2.824364e-01 7.880529e-02 4.054089e-01 < Electronic dipole moment: 47 -5.075378e-02 -5.711509e-02 -2.226347e-02 7.958481e-02 -1.290033e-01 -1.451721e-01 -5.658810e-02 2.022844e-01 < Electronic dipole moment: 48 3.556116e-02 -3.926405e-02 -4.576324e-03 5.317146e-02 9.038747e-02 -9.979927e-02 -1.163186e-02 1.351484e-01 < Electronic dipole moment: 49 -2.718740e-02 -3.933908e-02 -8.968246e-03 4.865334e-02 -6.910350e-02 -9.998999e-02 -2.279501e-02 1.236645e-01 > Electronic dipole moment: 0 6.597195e+00 -1.528810e-01 -4.067894e-03 6.598967e+00 1.676840e+01 -3.885849e-01 -1.033956e-02 1.677291e+01 > Electronic dipole moment: 1 6.597196e+00 -1.528811e-01 -4.067885e-03 6.598969e+00 1.676840e+01 -3.885850e-01 -1.033953e-02 1.677291e+01 > Electronic dipole moment: 2 6.597980e+00 -1.528841e-01 -4.062993e-03 6.599752e+00 1.677040e+01 -3.885928e-01 -1.032710e-02 1.677490e+01 > Electronic dipole moment: 3 6.597721e+00 -1.528939e-01 -4.071300e-03 6.599493e+00 1.676974e+01 -3.886176e-01 -1.034821e-02 1.677424e+01 > Electronic dipole moment: 4 7.529433e+00 -1.564891e-01 1.804232e-03 7.531059e+00 1.913791e+01 -3.977558e-01 4.585901e-03 1.914205e+01 > Electronic dipole moment: 5 7.699652e+00 -1.851111e-01 -1.327743e-02 7.701888e+00 1.957057e+01 -4.705057e-01 -3.374786e-02 1.957625e+01 > Electronic dipole moment: 6 7.696213e+00 -1.897117e-01 -6.421843e-03 7.698553e+00 1.956183e+01 -4.821992e-01 -1.632270e-02 1.956777e+01 > Electronic dipole moment: 7 6.597714e+00 -1.529012e-01 -4.067145e-03 6.599486e+00 1.676972e+01 -3.886363e-01 -1.033765e-02 1.677422e+01 > Electronic dipole moment: 8 6.607470e+00 -1.532355e-01 -4.028171e-03 6.609248e+00 1.679452e+01 -3.894859e-01 -1.023859e-02 1.679904e+01 > Electronic dipole moment: 9 6.593144e+00 -1.561686e-01 -4.320109e-03 6.594995e+00 1.675810e+01 -3.969410e-01 -1.098063e-02 1.676281e+01 > Electronic dipole moment: 10 6.599149e+00 -1.529411e-01 -4.085305e-03 6.600922e+00 1.677337e+01 -3.887376e-01 -1.038381e-02 1.677787e+01 > Electronic dipole moment: 11 6.599424e+00 -1.529493e-01 -4.070351e-03 6.601197e+00 1.677407e+01 -3.887585e-01 -1.034580e-02 1.677857e+01 > Electronic dipole moment: 12 6.569346e+00 -1.600318e-01 -5.235894e-03 6.571297e+00 1.669762e+01 -4.067603e-01 -1.330832e-02 1.670257e+01 > Electronic dipole moment: 13 6.506611e+00 -5.398265e-01 -2.809003e-02 6.529027e+00 1.653816e+01 -1.372102e+00 -7.139774e-02 1.659513e+01 > Electronic dipole moment: 14 6.597249e+00 -1.541292e-01 -4.145661e-03 6.599051e+00 1.676854e+01 -3.917575e-01 -1.053722e-02 1.677312e+01 > Electronic dipole moment: 15 6.598932e+00 -1.552311e-01 -4.375187e-03 6.600759e+00 1.677281e+01 -3.945583e-01 -1.112062e-02 1.677746e+01 > Electronic dipole moment: 16 6.637040e+00 -2.356366e-01 -2.287636e-03 6.641222e+00 1.686968e+01 -5.989286e-01 -5.814592e-03 1.688031e+01 > Electronic dipole moment: 17 6.723402e+00 -4.447586e-01 2.120538e-03 6.738097e+00 1.708919e+01 -1.130464e+00 5.389870e-03 1.712654e+01 > Electronic dipole moment: 18 6.602102e+00 -1.379111e-01 -3.967812e-03 6.603543e+00 1.678087e+01 -3.505352e-01 -1.008517e-02 1.678454e+01 > Electronic dipole moment: 19 6.633019e+00 -2.391405e-01 -2.265512e-03 6.637329e+00 1.685946e+01 -6.078345e-01 -5.758359e-03 1.687041e+01 > Electronic dipole moment: 20 6.561079e+00 -2.944500e-02 -6.066715e-03 6.561148e+00 1.667660e+01 -7.484174e-02 -1.542005e-02 1.667678e+01 > Electronic dipole moment: 21 6.476216e+00 1.123013e-01 -9.981766e-03 6.477198e+00 1.646090e+01 2.854416e-01 -2.537112e-02 1.646340e+01 > Electronic dipole moment: 22 6.395205e+00 -2.057944e-01 -1.432260e-02 6.398532e+00 1.625499e+01 -5.230774e-01 -3.640443e-02 1.626345e+01 > Electronic dipole moment: 23 6.351659e+00 -6.664336e-01 3.077350e-03 6.386526e+00 1.614431e+01 -1.693905e+00 7.821844e-03 1.623293e+01 > Electronic dipole moment: 24 6.592263e+00 -1.533928e-01 -4.405759e-03 6.594049e+00 1.675587e+01 -3.898857e-01 -1.119833e-02 1.676040e+01 > Electronic dipole moment: 25 6.258206e+00 7.876530e-01 -3.129410e-03 6.307579e+00 1.590678e+01 2.002015e+00 -7.954168e-03 1.603227e+01 > Electronic dipole moment: 26 6.133581e+00 -2.130428e-01 -2.196366e-02 6.137319e+00 1.559001e+01 -5.415009e-01 -5.582608e-02 1.559951e+01 > Electronic dipole moment: 27 6.509862e+00 -1.896852e-01 -6.611308e-03 6.512629e+00 1.654642e+01 -4.821318e-01 -1.680427e-02 1.655345e+01 > Electronic dipole moment: 28 6.531797e+00 -1.807869e-01 -4.769116e-03 6.534300e+00 1.660218e+01 -4.595146e-01 -1.212189e-02 1.660854e+01 > Electronic dipole moment: 29 6.588551e+00 -1.567657e-01 -4.301708e-03 6.590417e+00 1.674643e+01 -3.984587e-01 -1.093385e-02 1.675117e+01 > Electronic dipole moment: 30 6.592489e+00 -1.547224e-01 -4.200535e-03 6.594305e+00 1.675644e+01 -3.932651e-01 -1.067670e-02 1.676106e+01 > Electronic dipole moment: 31 5.563825e+00 -5.340149e-01 -3.007902e-02 5.589474e+00 1.414183e+01 -1.357331e+00 -7.645326e-02 1.420703e+01 > Electronic dipole moment: 32 5.897753e+00 -6.234786e-01 4.514207e-03 5.930618e+00 1.499060e+01 -1.584725e+00 1.147397e-02 1.507413e+01 > Electronic dipole moment: 33 5.739530e+00 7.691851e-01 -1.675676e-03 5.790842e+00 1.458843e+01 1.955074e+00 -4.259143e-03 1.471886e+01 > Electronic dipole moment: 34 5.243858e+00 -6.174400e-01 -3.288135e-02 5.280186e+00 1.332856e+01 -1.569376e+00 -8.357608e-02 1.342090e+01 > Electronic dipole moment: 35 5.251412e+00 -6.177607e-01 -3.264510e-02 5.287724e+00 1.334776e+01 -1.570191e+00 -8.297558e-02 1.344006e+01 > Electronic dipole moment: 36 5.635927e+00 -6.516806e-01 6.702621e-03 5.673482e+00 1.432510e+01 -1.656407e+00 1.703637e-02 1.442056e+01 > Electronic dipole moment: 37 5.643359e+00 -6.540795e-01 7.728273e-03 5.681142e+00 1.434399e+01 -1.662505e+00 1.964331e-02 1.444003e+01 > Electronic dipole moment: 38 5.491830e+00 8.735046e-01 9.659464e-04 5.560864e+00 1.395884e+01 2.220228e+00 2.455191e-03 1.413431e+01 > Electronic dipole moment: 39 5.500651e+00 8.737756e-01 1.196368e-03 5.569619e+00 1.398126e+01 2.220917e+00 3.040866e-03 1.415656e+01 > Electronic dipole moment: 40 5.949417e+00 -5.688621e-01 -2.988462e-02 5.976626e+00 1.512191e+01 -1.445904e+00 -7.595915e-02 1.519107e+01 > Electronic dipole moment: 41 6.255286e+00 -6.458442e-01 6.410259e-03 6.288541e+00 1.589935e+01 -1.641573e+00 1.629326e-02 1.598388e+01 > Electronic dipole moment: 42 6.121075e+00 7.587396e-01 -6.583038e-04 6.167921e+00 1.555822e+01 1.928524e+00 -1.673242e-03 1.567729e+01 > Electronic dipole moment: 43 7.170141e+00 -1.515015e-01 4.736562e-03 7.171743e+00 1.822468e+01 -3.850784e-01 1.203914e-02 1.822876e+01 > Electronic dipole moment: 44 7.331288e+00 -1.710256e-01 -1.025120e-02 7.333290e+00 1.863428e+01 -4.347037e-01 -2.605596e-02 1.863937e+01 > Electronic dipole moment: 45 7.333653e+00 -1.767703e-01 -1.715818e-03 7.335783e+00 1.864029e+01 -4.493053e-01 -4.361176e-03 1.864570e+01 > Electronic dipole moment: 46 5.198807e+00 -3.207286e-01 -4.677677e-02 5.208901e+00 1.321405e+01 -8.152110e-01 -1.188947e-01 1.323971e+01 > Electronic dipole moment: 47 5.598420e+00 -6.250632e-01 -3.302781e-02 5.633303e+00 1.422977e+01 -1.588752e+00 -8.394833e-02 1.431843e+01 > Electronic dipole moment: 48 5.989076e+00 -6.642981e-01 6.895205e-03 6.025809e+00 1.522272e+01 -1.688478e+00 1.752587e-02 1.531608e+01 > Electronic dipole moment: 49 5.847555e+00 8.607344e-01 6.435458e-04 5.910564e+00 1.486301e+01 2.187769e+00 1.635730e-03 1.502316e+01 < Transition dipole moment: 0 -> 1 -1.118444e-01 -1.561784e-01 -2.573410e-02 1.938121e-01 -2.842803e-01 -3.969660e-01 -6.540957e-02 4.926212e-01 < Transition dipole moment: 0 -> 2 3.500864e-02 6.457831e-02 1.359872e+00 1.361854e+00 8.898311e-02 1.641417e-01 3.456449e+00 3.461489e+00 < Transition dipole moment: 0 -> 3 1.620835e-01 1.345262e+00 -7.365429e-02 1.356992e+00 4.119752e-01 3.419316e+00 -1.872106e-01 3.449129e+00 < Transition dipole moment: 0 -> 4 -1.749022e-03 -9.050795e-02 -1.317183e-01 1.598263e-01 -4.445571e-03 -2.300483e-01 -3.347945e-01 4.062380e-01 < Transition dipole moment: 0 -> 5 -2.060249e-02 -1.358927e-02 -1.975793e-02 3.161497e-02 -5.236631e-02 -3.454047e-02 -5.021965e-02 8.035726e-02 < Transition dipole moment: 0 -> 6 -2.355488e-03 2.308803e-03 1.808612e-02 1.838441e-02 -5.987055e-03 5.868393e-03 4.597035e-02 4.672853e-02 < Transition dipole moment: 0 -> 7 -6.284093e-02 -5.323691e-03 1.589540e-01 1.710079e-01 -1.597258e-01 -1.353148e-02 4.040208e-01 4.346587e-01 < Transition dipole moment: 0 -> 8 -1.548297e+00 2.493868e-01 5.129108e-02 1.569092e+00 -3.935380e+00 6.338781e-01 1.303689e-01 3.988235e+00 < Transition dipole moment: 0 -> 9 5.792669e-02 2.826650e-02 6.839943e-01 6.870245e-01 1.472350e-01 7.184628e-02 1.738540e+00 1.746243e+00 < Transition dipole moment: 0 -> 10 -1.559158e-01 -6.352135e-01 2.343820e-02 6.544886e-01 -3.962984e-01 -1.614552e+00 5.957398e-02 1.663544e+00 < Transition dipole moment: 0 -> 11 4.371942e-02 1.174372e-01 -2.539840e-02 1.278592e-01 1.111237e-01 2.984957e-01 -6.455631e-02 3.249856e-01 < Transition dipole moment: 0 -> 12 -1.835135e-02 -1.988203e-02 -2.396885e-01 2.412108e-01 -4.664449e-02 -5.053510e-02 -6.092276e-01 6.130969e-01 < Transition dipole moment: 0 -> 13 1.226145e-03 3.436391e-03 -3.688926e-02 3.706926e-02 3.116549e-03 8.734437e-03 -9.376317e-02 9.422067e-02 < Transition dipole moment: 0 -> 14 -4.024922e-03 7.641114e-03 -4.159243e-03 9.585715e-03 -1.023033e-02 1.942178e-02 -1.057174e-02 2.436446e-02 < Transition dipole moment: 0 -> 15 -2.384050e-03 -1.768759e-03 2.179608e-03 3.682783e-03 -6.059652e-03 -4.495739e-03 5.540011e-03 9.360704e-03 < Transition dipole moment: 0 -> 16 7.450206e-03 -3.664228e-02 -6.123607e-01 6.135013e-01 1.893654e-02 -9.313540e-02 -1.556466e+00 1.559365e+00 < Transition dipole moment: 0 -> 17 -4.651214e-03 -6.666583e-01 4.862223e-02 6.684452e-01 -1.182221e-02 -1.694477e+00 1.235854e-01 1.699019e+00 < Transition dipole moment: 0 -> 18 4.208700e-03 6.234557e-02 1.747129e-02 6.488397e-02 1.069745e-02 1.584667e-01 4.440761e-02 1.649186e-01 < Transition dipole moment: 0 -> 19 -2.322641e-03 -2.435729e-02 -2.689451e-02 3.635913e-02 -5.903567e-03 -6.191006e-02 -6.835903e-02 9.241572e-02 < Transition dipole moment: 0 -> 20 -1.309714e-02 1.722918e-02 -1.333568e-02 2.542086e-02 -3.328961e-02 4.379221e-02 -3.389593e-02 6.461339e-02 < Transition dipole moment: 0 -> 21 4.028466e-01 6.174913e-02 1.869918e-02 4.079804e-01 1.023934e+00 1.569507e-01 4.752858e-02 1.036983e+00 < Transition dipole moment: 0 -> 22 -8.601329e-03 -2.077280e-03 -4.300465e-03 9.838290e-03 -2.186240e-02 -5.279921e-03 -1.093069e-02 2.500644e-02 < Transition dipole moment: 0 -> 23 1.363854e-02 -1.117716e-03 2.597930e-04 1.368673e-02 3.466572e-02 -2.840951e-03 6.603281e-04 3.478820e-02 < Transition dipole moment: 0 -> 24 -2.478471e-03 5.419958e-03 1.717469e-02 1.817935e-02 -6.299647e-03 1.377616e-02 4.365371e-02 4.620730e-02 < Transition dipole moment: 0 -> 25 -1.105736e-03 1.531997e-02 -3.839056e-02 4.134923e-02 -2.810501e-03 3.893948e-02 -9.757908e-02 1.050993e-01 < Transition dipole moment: 0 -> 26 -1.993180e-03 6.246820e-04 2.615843e-03 3.347481e-03 -5.066159e-03 1.587784e-03 6.648811e-03 8.508449e-03 < Transition dipole moment: 0 -> 27 3.354249e-03 4.601006e-02 -1.493655e-01 1.563273e-01 8.525652e-03 1.169459e-01 -3.796494e-01 3.973445e-01 < Transition dipole moment: 0 -> 28 -1.924436e-02 8.941509e-02 7.431029e-01 7.487105e-01 -4.891429e-02 2.272705e-01 1.888780e+00 1.903033e+00 < Transition dipole moment: 0 -> 29 -9.485346e-02 6.244805e-01 -8.089179e-02 6.368019e-01 -2.410935e-01 1.587272e+00 -2.056065e-01 1.618589e+00 < Transition dipole moment: 0 -> 30 1.234456e-01 3.129465e-01 1.489131e-02 3.367433e-01 3.137674e-01 7.954308e-01 3.784994e-02 8.559163e-01 < Transition dipole moment: 0 -> 31 4.299735e-02 1.243232e-01 6.373826e-02 1.461766e-01 1.092884e-01 3.159982e-01 1.620065e-01 3.715440e-01 < Transition dipole moment: 0 -> 32 1.073663e-02 -3.119279e-03 1.969313e-02 2.264563e-02 2.728979e-02 -7.928418e-03 5.005496e-02 5.755946e-02 < Transition dipole moment: 0 -> 33 -5.049212e-03 -4.498664e-02 1.043535e-01 1.137495e-01 -1.283382e-02 -1.143447e-01 2.652403e-01 2.891225e-01 < Transition dipole moment: 0 -> 34 3.305217e-02 3.172199e-01 -1.388295e-01 3.478427e-01 8.401024e-02 8.062927e-01 -3.528695e-01 8.841281e-01 < Transition dipole moment: 0 -> 35 -1.494908e-02 -1.471995e-01 -2.666062e-01 3.049099e-01 -3.799678e-02 -3.741440e-01 -6.776454e-01 7.750037e-01 < Transition dipole moment: 0 -> 36 3.954567e-02 4.870303e-04 1.030319e-03 3.956209e-02 1.005151e-01 1.237908e-03 2.618810e-03 1.005568e-01 < Transition dipole moment: 0 -> 37 2.760136e-02 4.405296e-04 5.786873e-03 2.820491e-02 7.015567e-02 1.119715e-03 1.470877e-02 7.168974e-02 < Transition dipole moment: 0 -> 38 5.694093e-02 1.267048e-03 6.591126e-04 5.695884e-02 1.447294e-01 3.220516e-03 1.675298e-03 1.447750e-01 < Transition dipole moment: 0 -> 39 1.083132e+00 -2.032955e-02 -2.610359e-03 1.083326e+00 2.753049e+00 -5.167256e-02 -6.634871e-03 2.753542e+00 < Transition dipole moment: 0 -> 40 2.792473e-02 3.658863e-04 7.821329e-03 2.900169e-02 7.097761e-02 9.299904e-04 1.987984e-02 7.371495e-02 < Transition dipole moment: 0 -> 41 1.032320e-03 4.708500e-03 2.592559e-03 5.473300e-03 2.623897e-03 1.196782e-02 6.589628e-03 1.391174e-02 < Transition dipole moment: 0 -> 42 8.032183e-02 -5.645468e-03 3.350375e-04 8.052068e-02 2.041578e-01 -1.434935e-02 8.515807e-04 2.046632e-01 < Transition dipole moment: 0 -> 43 1.040201e+00 -1.199663e-02 2.954886e-03 1.040274e+00 2.643928e+00 -3.049241e-02 7.510573e-03 2.644114e+00 < Transition dipole moment: 0 -> 44 -3.749651e-02 -1.814612e-02 -2.385025e-01 2.421130e-01 -9.530663e-02 -4.612285e-02 -6.062130e-01 6.153901e-01 < Transition dipole moment: 0 -> 45 -1.547467e-01 -2.241018e-01 1.376219e-02 2.726858e-01 -3.933270e-01 -5.696100e-01 3.498001e-02 6.930983e-01 < Transition dipole moment: 0 -> 46 3.804169e-02 4.191453e-03 4.178408e-03 3.849932e-02 9.669236e-02 1.065361e-02 1.062046e-02 9.785553e-02 < Transition dipole moment: 0 -> 47 -7.926593e-01 3.568011e-02 4.913767e-03 7.934771e-01 -2.014739e+00 9.068981e-02 1.248955e-02 2.016818e+00 < Transition dipole moment: 0 -> 48 2.401292e-03 -4.424909e-03 -6.948841e-03 8.580933e-03 6.103476e-03 -1.124700e-02 -1.766220e-02 2.181056e-02 < Transition dipole moment: 0 -> 49 -1.126068e-03 5.031786e-03 -3.464105e-03 6.211837e-03 -2.862181e-03 1.278953e-02 -8.804879e-03 1.578892e-02 > Transition dipole moment: 0 -> 1 -1.439809e-03 1.999898e-05 -3.105492e-06 1.439951e-03 -3.659630e-03 5.083233e-05 -7.893375e-06 3.659991e-03 > Transition dipole moment: 0 -> 2 -3.333316e-02 4.193204e-04 -3.371033e-04 3.333750e-02 -8.472446e-02 1.065806e-03 -8.568314e-04 8.473550e-02 > Transition dipole moment: 0 -> 3 -1.078189e-02 -7.811557e-05 -3.193556e-03 1.124517e-02 -2.740482e-02 -1.985500e-04 -8.117212e-03 2.858239e-02 > Transition dipole moment: 0 -> 4 -1.152947e+00 1.628560e-02 -6.981784e-03 1.153083e+00 -2.930500e+00 4.139388e-02 -1.774593e-02 2.930846e+00 > Transition dipole moment: 0 -> 5 6.363880e-02 -8.148394e-02 -1.501098e-01 1.822704e-01 1.617537e-01 -2.071116e-01 -3.815412e-01 4.632852e-01 > Transition dipole moment: 0 -> 6 6.578582e-02 -1.568865e-01 7.157440e-02 1.845645e-01 1.672109e-01 -3.987659e-01 1.819240e-01 4.691163e-01 > Transition dipole moment: 0 -> 7 -2.956963e-02 6.307540e-04 -1.699088e-03 2.962512e-02 -7.515853e-02 1.603217e-03 -4.318652e-03 7.529957e-02 > Transition dipole moment: 0 -> 8 -1.296246e-01 2.521708e-04 6.504970e-04 1.296265e-01 -3.294730e-01 6.409544e-04 1.653399e-03 3.294777e-01 > Transition dipole moment: 0 -> 9 6.505510e-02 -1.206462e-04 -9.157868e-04 6.506165e-02 1.653536e-01 -3.066521e-04 -2.327698e-03 1.653703e-01 > Transition dipole moment: 0 -> 10 1.338964e-03 -1.439350e-03 -8.392913e-03 8.620066e-03 3.403307e-03 -3.658463e-03 -2.133266e-02 2.191003e-02 > Transition dipole moment: 0 -> 11 6.074786e-03 -6.116503e-03 2.191311e-03 8.894745e-03 1.544057e-02 -1.554660e-02 5.569759e-03 2.260819e-02 > Transition dipole moment: 0 -> 12 -1.130138e-03 -2.474187e-03 -3.733531e-02 3.743427e-02 -2.872524e-03 -6.288757e-03 -9.489692e-02 9.514844e-02 > Transition dipole moment: 0 -> 13 1.558012e-01 6.442948e-01 -2.876171e-02 6.634885e-01 3.960073e-01 1.637634e+00 -7.310498e-02 1.686420e+00 > Transition dipole moment: 0 -> 14 2.832263e-03 4.173370e-02 -7.684684e-03 4.252972e-02 7.198895e-03 1.060765e-01 -1.953252e-02 1.080998e-01 > Transition dipole moment: 0 -> 15 -1.006747e-02 9.920846e-02 -1.325919e-03 9.972678e-02 -2.558897e-02 2.521628e-01 -3.370152e-03 2.534803e-01 > Transition dipole moment: 0 -> 16 2.929000e-02 -2.450142e-02 1.185030e-01 1.245038e-01 7.444777e-02 -6.227640e-02 3.012047e-01 3.164570e-01 > Transition dipole moment: 0 -> 17 -4.107450e-02 1.438108e-02 2.209773e-01 2.252219e-01 -1.044010e-01 3.655306e-02 5.616684e-01 5.724571e-01 > Transition dipole moment: 0 -> 18 6.554184e-02 -5.910528e-02 4.235363e-02 9.789279e-02 1.665908e-01 -1.502307e-01 1.076522e-01 2.488187e-01 > Transition dipole moment: 0 -> 19 3.422265e-02 -4.024394e-02 1.092497e-01 1.213518e-01 8.698532e-02 -1.022899e-01 2.776850e-01 3.084455e-01 > Transition dipole moment: 0 -> 20 -1.153629e-01 1.411392e-01 3.966141e-02 1.865527e-01 -2.932234e-01 3.587402e-01 1.008093e-01 4.741697e-01 > Transition dipole moment: 0 -> 21 -1.728221e-01 2.349992e-01 5.079480e-03 2.917498e-01 -4.392701e-01 5.973086e-01 1.291075e-02 7.415541e-01 > Transition dipole moment: 0 -> 22 3.938412e-01 -6.419467e-02 -6.847755e-03 3.990974e-01 1.001045e+00 -1.631666e-01 -1.740526e-02 1.014405e+00 > Transition dipole moment: 0 -> 23 -9.025817e-03 2.720293e-05 1.468038e-01 1.470810e-01 -2.294134e-02 6.914298e-05 3.731382e-01 3.738428e-01 > Transition dipole moment: 0 -> 24 1.533849e-02 -1.199535e-03 -2.080836e-02 2.587849e-02 3.898655e-02 -3.048913e-03 -5.288959e-02 6.577656e-02 > Transition dipole moment: 0 -> 25 4.836417e-02 -7.802063e-02 -6.971113e-03 9.205927e-02 1.229295e-01 -1.983087e-01 -1.771880e-02 2.339914e-01 > Transition dipole moment: 0 -> 26 2.330147e-01 -1.046934e-01 -7.961779e-03 2.555777e-01 5.922644e-01 -2.661042e-01 -2.023683e-02 6.496138e-01 > Transition dipole moment: 0 -> 27 7.492792e-02 1.657779e-02 1.294554e-03 7.675084e-02 1.904478e-01 4.213656e-02 3.290430e-03 1.950812e-01 > Transition dipole moment: 0 -> 28 3.399426e-03 -3.129108e-03 -8.595582e-02 8.607991e-02 8.640480e-03 -7.953401e-03 -2.184780e-01 2.187934e-01 > Transition dipole moment: 0 -> 29 2.114930e-02 3.305312e-03 7.285439e-03 2.261185e-02 5.375617e-02 8.401266e-03 1.851774e-02 5.747359e-02 > Transition dipole moment: 0 -> 30 1.292314e-02 -4.585300e-04 -1.662054e-02 2.105849e-02 3.284734e-02 -1.165467e-03 -4.224520e-02 5.352535e-02 > Transition dipole moment: 0 -> 31 2.988735e-01 -7.171521e-03 4.758208e-03 2.989974e-01 7.596608e-01 -1.822819e-02 1.209416e-02 7.599757e-01 > Transition dipole moment: 0 -> 32 -5.627068e-03 -2.643791e-04 8.265145e-02 8.284320e-02 -1.430258e-02 -6.719848e-04 2.100791e-01 2.105664e-01 > Transition dipole moment: 0 -> 33 8.894100e-02 -6.707057e-02 -1.685308e-03 1.114083e-01 2.260655e-01 -1.704764e-01 -4.283625e-03 2.831716e-01 > Transition dipole moment: 0 -> 34 -8.096249e-05 4.761609e-03 -1.220202e-01 1.221131e-01 -2.057862e-04 1.210281e-02 -3.101444e-01 3.103805e-01 > Transition dipole moment: 0 -> 35 1.885624e-02 3.624337e-02 2.201199e-02 4.640762e-02 4.792779e-02 9.212148e-02 5.594891e-02 1.179564e-01 > Transition dipole moment: 0 -> 36 -6.667015e-02 -2.833227e-02 4.686303e-03 7.259192e-02 -1.694586e-01 -7.201347e-02 1.191140e-02 1.845103e-01 > Transition dipole moment: 0 -> 37 1.812408e-02 7.064825e-03 1.406022e-02 2.400174e-02 4.606682e-02 1.795700e-02 3.573752e-02 6.100636e-02 > Transition dipole moment: 0 -> 38 6.291376e-03 -3.341617e-03 4.855848e-04 7.140281e-03 1.599109e-02 -8.493545e-03 1.234234e-03 1.814879e-02 > Transition dipole moment: 0 -> 39 -2.980923e-02 1.956097e-02 4.580206e-04 3.565714e-02 -7.576751e-02 4.971904e-02 1.164172e-03 9.063142e-02 > Transition dipole moment: 0 -> 40 -6.359486e-01 -5.155845e-02 6.506935e-03 6.380684e-01 -1.616421e+00 -1.310485e-01 1.653898e-02 1.621808e+00 > Transition dipole moment: 0 -> 41 1.730292e-02 8.862506e-04 -1.939157e-01 1.946881e-01 4.397964e-02 2.252625e-03 -4.928846e-01 4.948480e-01 > Transition dipole moment: 0 -> 42 -2.928318e-01 2.812706e-01 1.204926e-03 4.060358e-01 -7.443044e-01 7.149186e-01 3.062616e-03 1.032040e+00 > Transition dipole moment: 0 -> 43 4.110646e-01 -1.200120e-02 -3.944208e-03 4.112586e-01 1.044822e+00 -3.050401e-02 -1.002518e-02 1.045315e+00 > Transition dipole moment: 0 -> 44 -3.611821e-03 2.356213e-02 1.540597e-01 1.558930e-01 -9.180336e-03 5.988898e-02 3.915809e-01 3.962405e-01 > Transition dipole moment: 0 -> 45 -1.218145e-02 1.532108e-01 -3.510608e-02 1.576527e-01 -3.096216e-02 3.894232e-01 -8.923079e-02 4.007134e-01 > Transition dipole moment: 0 -> 46 1.342253e-02 1.545762e-02 5.063457e-01 5.067594e-01 3.411668e-02 3.928937e-02 1.287003e+00 1.288054e+00 > Transition dipole moment: 0 -> 47 -4.212823e-01 -4.524982e-02 2.423036e-03 4.237124e-01 -1.070793e+00 -1.150136e-01 6.158746e-03 1.076970e+00 > Transition dipole moment: 0 -> 48 1.128239e-02 8.142052e-04 -1.454683e-01 1.459075e-01 2.867698e-02 2.069504e-03 -3.697437e-01 3.708598e-01 > Transition dipole moment: 0 -> 49 -1.437808e-01 2.066169e-01 -1.254135e-03 2.517242e-01 -3.654545e-01 5.251679e-01 -3.187693e-03 6.398191e-01 < Mulliken charge: 3 0 C 4.000000e+00 -1.533023e-01 < Mulliken charge: 3 1 C 4.000000e+00 -2.723753e-02 < Mulliken charge: 3 2 H 1.000000e+00 -5.589606e-02 < Mulliken charge: 3 3 H 1.000000e+00 3.053823e-02 < Mulliken charge: 3 4 H 1.000000e+00 6.428706e-02 < Mulliken charge: 3 5 H 1.000000e+00 1.309622e-01 < Mulliken charge: 3 6 H 1.000000e+00 8.314724e-02 < Mulliken charge: 3 7 H 1.000000e+00 -7.249882e-02 < < Mulliken charge: 20 0 C 4.000000e+00 -3.360425e-02 < Mulliken charge: 20 1 C 4.000000e+00 -1.645173e-01 < Mulliken charge: 20 2 H 1.000000e+00 -3.174176e-02 < Mulliken charge: 20 3 H 1.000000e+00 9.266745e-02 < Mulliken charge: 20 4 H 1.000000e+00 8.303053e-02 < Mulliken charge: 20 5 H 1.000000e+00 6.495705e-02 < Mulliken charge: 20 6 H 1.000000e+00 6.650413e-02 < Mulliken charge: 20 7 H 1.000000e+00 -7.729582e-02 > Mulliken charge: 3 0 C 4.000000e+00 -5.627553e-01 > Mulliken charge: 3 1 C 4.000000e+00 3.341076e+00 > Mulliken charge: 3 2 H 1.000000e+00 1.000000e+00 > Mulliken charge: 3 3 H 1.000000e+00 9.999943e-01 > Mulliken charge: 3 4 H 1.000000e+00 9.999951e-01 > Mulliken charge: 3 5 H 1.000000e+00 1.000000e+00 > Mulliken charge: 3 6 H 1.000000e+00 1.000000e+00 > Mulliken charge: 3 7 H 1.000000e+00 1.000000e+00 > > Mulliken charge: 20 0 C 4.000000e+00 -5.577423e-01 > Mulliken charge: 20 1 C 4.000000e+00 3.549293e+00 > Mulliken charge: 20 2 H 1.000000e+00 8.939273e-01 > Mulliken charge: 20 3 H 1.000000e+00 8.899236e-01 > Mulliken charge: 20 4 H 1.000000e+00 8.285948e-01 > Mulliken charge: 20 5 H 1.000000e+00 9.998983e-01 > Mulliken charge: 20 6 H 1.000000e+00 9.999794e-01 > Mulliken charge: 20 7 H 1.000000e+00 9.999999e-01 < Unpaired electron population: 3 0 C 1.004204e+00 < Unpaired electron population: 3 1 C 1.265832e+00 < Unpaired electron population: 3 2 H 2.440941e-01 < Unpaired electron population: 3 3 H 3.361990e-01 < Unpaired electron population: 3 4 H 2.099696e-01 < Unpaired electron population: 3 5 H 3.263558e-01 < Unpaired electron population: 3 6 H 4.841367e-01 < Unpaired electron population: 3 7 H 2.469540e-01 < < Unpaired electron population: 20 0 C 7.356056e-01 < Unpaired electron population: 20 1 C 5.615854e-01 < Unpaired electron population: 20 2 H 2.741914e-01 < Unpaired electron population: 20 3 H 1.371743e-01 < Unpaired electron population: 20 4 H 1.535948e-01 < Unpaired electron population: 20 5 H 1.006008e-01 < Unpaired electron population: 20 6 H 1.013331e-01 < Unpaired electron population: 20 7 H 2.323780e-01 > Unpaired electron population: 3 0 C 1.465066e+00 > Unpaired electron population: 3 1 C 8.882779e-01 > Unpaired electron population: 3 2 H 2.737197e-10 > Unpaired electron population: 3 3 H 7.849384e-06 > Unpaired electron population: 3 4 H 6.759342e-06 > Unpaired electron population: 3 5 H 0.000000e+00 > Unpaired electron population: 3 6 H 0.000000e+00 > Unpaired electron population: 3 7 H 0.000000e+00 > > Unpaired electron population: 20 0 C 1.271043e+00 > Unpaired electron population: 20 1 C 5.571204e-01 > Unpaired electron population: 20 2 H 1.844414e-01 > Unpaired electron population: 20 3 H 1.863855e-01 > Unpaired electron population: 20 4 H 2.808423e-01 > Unpaired electron population: 20 5 H 1.846561e-04 > Unpaired electron population: 20 6 H 3.413860e-05 > Unpaired electron population: 20 7 H 1.856198e-07 MPI processes: 1 MKL_NUM_THREADS:2 OMP_NUM_THREADS:2 command: ../src/molds < c2h6_pm3_directCIS_singlet.in > temp.dat command: diff c2h6_pm3_directCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < Energy of MO: 0 occ -1.267346e+00 -3.448652e+01 < Energy of MO: 1 occ -8.274441e-01 -2.251608e+01 < Energy of MO: 2 occ -5.676823e-01 -1.544755e+01 < Energy of MO: 3 occ -5.623206e-01 -1.530165e+01 < Energy of MO: 4 occ -4.990213e-01 -1.357917e+01 < Energy of MO: 5 occ -4.428108e-01 -1.204959e+01 < Energy of MO: 6 occ -4.364713e-01 -1.187708e+01 < Energy of MO: 7 unocc 1.458240e-01 3.968104e+00 < Energy of MO: 8 unocc 1.466731e-01 3.991211e+00 < Energy of MO: 9 unocc 1.509548e-01 4.107723e+00 < Energy of MO: 10 unocc 1.540652e-01 4.192360e+00 < Energy of MO: 11 unocc 1.736394e-01 4.725006e+00 < Energy of MO: 12 unocc 1.783150e-01 4.852237e+00 < Energy of MO: 13 unocc 1.840269e-01 5.007667e+00 > Energy of MO: 0 occ -3.510045e+00 -9.551394e+01 > Energy of MO: 1 occ -3.065410e+00 -8.341473e+01 > Energy of MO: 2 occ -2.785450e+00 -7.579655e+01 > Energy of MO: 3 occ -2.783610e+00 -7.574649e+01 > Energy of MO: 4 occ -2.689211e+00 -7.317775e+01 > Energy of MO: 5 occ -2.630753e+00 -7.158701e+01 > Energy of MO: 6 occ -2.562924e+00 -6.974127e+01 > Energy of MO: 7 unocc -2.502274e+00 -6.809087e+01 > Energy of MO: 8 unocc -2.483355e+00 -6.757607e+01 > Energy of MO: 9 unocc -2.481353e+00 -6.752159e+01 > Energy of MO: 10 unocc -2.419834e+00 -6.584756e+01 > Energy of MO: 11 unocc -2.080647e+00 -5.661773e+01 > Energy of MO: 12 unocc -2.024323e+00 -5.508507e+01 > Energy of MO: 13 unocc -2.005299e+00 -5.456740e+01 < Electronic energy(SCF): -1.212596e+01 -3.299667e+02 > Electronic energy(SCF): 4.144028e+00 1.127656e+02 < Total Dipole moment(SCF): -1.756247e-02 -3.270272e-02 -1.363573e-02 3.954543e-02 -4.463936e-02 -8.312204e-02 -3.465858e-02 1.005145e-01 > Total Dipole moment(SCF): 6.569508e+00 -1.642166e-01 -1.821230e-02 6.571585e+00 1.669803e+01 -4.173971e-01 -4.629105e-02 1.670331e+01 < Electronic Dipole moment(SCF): 1.012444e-02 -2.136713e-02 5.086683e-04 2.364989e-02 2.573377e-02 -5.430985e-02 1.292906e-03 6.011205e-02 > Electronic Dipole moment(SCF): 6.597195e+00 -1.528810e-01 -4.067894e-03 6.598967e+00 1.676840e+01 -3.885849e-01 -1.033956e-02 1.677291e+01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.174044e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.159704e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 4.160154e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 3.677095e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 3.744781e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 3.752872e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 3.744436e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 4.258139e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -6.642274e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.524534e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Excitation energies: 1 2.692493e-01 7.326706e+00 -6.090879e-01 (6 -> 8) < Excitation energies: 2 2.853618e-01 7.765152e+00 8.573696e-01 (6 -> 7) < Excitation energies: 3 2.895809e-01 7.879962e+00 -7.894735e-01 (5 -> 7) < Excitation energies: 4 2.934327e-01 7.984775e+00 7.664218e-01 (6 -> 10) < Excitation energies: 5 2.951240e-01 8.030797e+00 5.755698e-01 (6 -> 12) < Excitation energies: 6 3.012362e-01 8.197119e+00 5.901889e-01 (5 -> 13) < Excitation energies: 7 3.232280e-01 8.795551e+00 7.109278e-01 (6 -> 9) < Excitation energies: 8 3.247585e-01 8.837200e+00 8.508117e-01 (4 -> 7) < Excitation energies: 9 3.350517e-01 9.117294e+00 8.497680e-01 (6 -> 11) < Excitation energies: 10 3.402924e-01 9.259902e+00 8.920155e-01 (5 -> 11) < Excitation energies: 11 3.425944e-01 9.322544e+00 5.908558e-01 (5 -> 9) < Excitation energies: 12 3.464747e-01 9.428131e+00 5.803904e-01 (5 -> 8) < Excitation energies: 13 3.490881e-01 9.499246e+00 6.903454e-01 (5 -> 12) < Excitation energies: 14 3.606868e-01 9.814866e+00 5.942548e-01 (6 -> 12) < Excitation energies: 15 3.618430e-01 9.846328e+00 6.409886e-01 (6 -> 13) < Excitation energies: 16 3.879885e-01 1.055779e+01 8.831510e-01 (4 -> 8) < Excitation energies: 17 3.940770e-01 1.072347e+01 8.997927e-01 (4 -> 9) < Excitation energies: 18 4.002150e-01 1.089049e+01 8.967807e-01 (4 -> 10) < Excitation energies: 19 4.018487e-01 1.093495e+01 9.719655e-01 (4 -> 12) < Excitation energies: 20 4.052586e-01 1.102774e+01 9.665813e-01 (4 -> 13) < Excitation energies: 21 4.123003e-01 1.121935e+01 8.585628e-01 (4 -> 11) < Excitation energies: 22 4.336865e-01 1.180131e+01 -7.758796e-01 (3 -> 7) < Excitation energies: 23 4.391969e-01 1.195125e+01 7.673005e-01 (2 -> 7) < Excitation energies: 24 4.635314e-01 1.261343e+01 8.269670e-01 (3 -> 8) < Excitation energies: 25 4.691340e-01 1.276589e+01 7.569170e-01 (3 -> 9) < Excitation energies: 26 4.719833e-01 1.284342e+01 7.527175e-01 (2 -> 8) < Excitation energies: 27 4.755831e-01 1.294138e+01 8.423186e-01 (2 -> 9) < Excitation energies: 28 4.765290e-01 1.296712e+01 8.264832e-01 (3 -> 10) < Excitation energies: 29 4.811608e-01 1.309316e+01 6.626313e-01 (2 -> 10) < Excitation energies: 30 4.873764e-01 1.326229e+01 5.356953e-01 (3 -> 12) < Excitation energies: 31 4.887782e-01 1.330044e+01 7.903449e-01 (3 -> 11) < Excitation energies: 32 4.931974e-01 1.342069e+01 8.266399e-01 (2 -> 11) < Excitation energies: 33 4.949827e-01 1.346927e+01 -7.421999e-01 (2 -> 12) < Excitation energies: 34 5.032875e-01 1.369526e+01 7.210432e-01 (2 -> 13) < Excitation energies: 35 5.036422e-01 1.370491e+01 6.324255e-01 (3 -> 13) < Excitation energies: 36 7.092532e-01 1.929992e+01 9.173550e-01 (1 -> 7) < Excitation energies: 37 7.140467e-01 1.943036e+01 9.307018e-01 (1 -> 8) < Excitation energies: 38 7.171695e-01 1.951533e+01 9.462074e-01 (1 -> 9) < Excitation energies: 39 7.269535e-01 1.978157e+01 9.547449e-01 (1 -> 10) < Excitation energies: 40 7.439535e-01 2.024417e+01 9.833087e-01 (1 -> 12) < Excitation energies: 41 7.468233e-01 2.032226e+01 9.741888e-01 (1 -> 11) < Excitation energies: 42 7.477853e-01 2.034844e+01 9.754320e-01 (1 -> 13) < Excitation energies: 43 1.107625e+00 3.014025e+01 -7.755024e-01 (0 -> 7) < Excitation energies: 44 1.149009e+00 3.126638e+01 9.354525e-01 (0 -> 8) < Excitation energies: 45 1.152999e+00 3.137495e+01 9.464152e-01 (0 -> 9) < Excitation energies: 46 1.162344e+00 3.162924e+01 9.557928e-01 (0 -> 10) < Excitation energies: 47 1.171343e+00 3.187412e+01 8.386448e-01 (0 -> 11) < Excitation energies: 48 1.176330e+00 3.200982e+01 9.933799e-01 (0 -> 12) < Excitation energies: 49 1.181425e+00 3.214846e+01 9.928423e-01 (0 -> 13) > Excitation energies: 1 -5.303959e-02 -1.443292e+00 1.214425e-03 (6 -> 7) > Excitation energies: 2 -3.826123e-02 -1.041149e+00 2.816008e-02 (6 -> 7) > Excitation energies: 3 -1.758898e-02 -4.786244e-01 1.979767e-02 (6 -> 8) > Excitation energies: 4 2.750948e-02 7.485770e-01 9.723150e-01 (6 -> 7) > Excitation energies: 5 4.169096e-02 1.134478e+00 9.453740e-01 (6 -> 8) > Excitation energies: 6 4.277136e-02 1.163877e+00 9.455202e-01 (6 -> 9) > Excitation energies: 7 8.157242e-02 2.219716e+00 2.220605e-02 (6 -> 7) > Excitation energies: 8 8.445842e-02 2.298249e+00 9.613951e-02 (6 -> 7) > Excitation energies: 9 1.545061e-01 4.204360e+00 8.909494e-02 (6 -> 11) > Excitation energies: 10 1.907243e-01 5.189914e+00 3.785990e-02 (6 -> 8) > Excitation energies: 11 1.923020e-01 5.232845e+00 3.954327e-02 (6 -> 9) > Excitation energies: 12 2.036665e-01 5.542093e+00 1.598197e-01 (6 -> 10) > Excitation energies: 13 2.584249e-01 7.032155e+00 9.194840e-01 (5 -> 11) > Excitation energies: 14 2.780443e-01 7.566032e+00 5.325486e-02 (5 -> 11) > Excitation energies: 15 2.810220e-01 7.647060e+00 1.089223e-01 (5 -> 11) > Excitation energies: 16 2.986250e-01 8.126066e+00 3.951398e-01 (5 -> 12) > Excitation energies: 17 2.998558e-01 8.159556e+00 7.280660e-01 (5 -> 12) > Excitation energies: 18 3.007711e-01 8.184463e+00 -1.782898e-01 (5 -> 13) > Excitation energies: 19 3.009903e-01 8.190428e+00 4.142595e-01 (5 -> 12) > Excitation energies: 20 3.025964e-01 8.234133e+00 4.004886e-01 (5 -> 13) > Excitation energies: 21 3.030874e-01 8.247495e+00 5.716154e-01 (5 -> 13) > Excitation energies: 22 3.391970e-01 9.230093e+00 5.650921e-01 (6 -> 11) > Excitation energies: 23 3.492974e-01 9.504943e+00 9.277702e-01 (6 -> 12) > Excitation energies: 24 3.623146e-01 9.859161e+00 8.841939e-02 (5 -> 10) > Excitation energies: 25 3.682891e-01 1.002174e+01 8.816883e-01 (6 -> 13) > Excitation energies: 26 4.117865e-01 1.120537e+01 6.117353e-01 (6 -> 11) > Excitation energies: 27 4.886518e-01 1.329700e+01 2.652807e-01 (4 -> 11) > Excitation energies: 28 5.310270e-01 1.445009e+01 1.724768e-01 (4 -> 12) > Excitation energies: 29 5.483104e-01 1.492040e+01 8.499975e-02 (4 -> 11) > Excitation energies: 30 5.494074e-01 1.495026e+01 4.540571e-02 (4 -> 11) > Excitation energies: 31 5.599053e-01 1.523592e+01 9.224381e-01 (4 -> 11) > Excitation energies: 32 5.870227e-01 1.597383e+01 9.215673e-01 (4 -> 12) > Excitation energies: 33 6.041003e-01 1.643854e+01 9.251364e-01 (4 -> 13) > Excitation energies: 34 6.962321e-01 1.894559e+01 7.340718e-01 (3 -> 11) > Excitation energies: 35 7.015947e-01 1.909152e+01 7.329375e-01 (2 -> 11) > Excitation energies: 36 7.543925e-01 2.052823e+01 7.946493e-01 (3 -> 12) > Excitation energies: 37 7.578463e-01 2.062221e+01 7.937667e-01 (2 -> 12) > Excitation energies: 38 7.713604e-01 2.098995e+01 -7.287578e-01 (3 -> 13) > Excitation energies: 39 7.769700e-01 2.114260e+01 7.274521e-01 (2 -> 13) > Excitation energies: 40 8.677384e-01 2.361255e+01 9.337980e-01 (1 -> 11) > Excitation energies: 41 8.914251e-01 2.425711e+01 9.437601e-01 (1 -> 12) > Excitation energies: 42 9.104229e-01 2.477406e+01 9.219123e-01 (1 -> 13) > Excitation energies: 43 9.794645e-01 2.665280e+01 9.749269e-01 (0 -> 7) > Excitation energies: 44 1.009394e+00 2.746722e+01 9.933860e-01 (0 -> 8) > Excitation energies: 45 1.011013e+00 2.751128e+01 9.940338e-01 (0 -> 9) > Excitation energies: 46 1.044997e+00 2.843604e+01 9.850225e-01 (0 -> 10) > Excitation energies: 47 1.382207e+00 3.761207e+01 9.850134e-01 (0 -> 11) > Excitation energies: 48 1.427453e+00 3.884329e+01 9.787201e-01 (0 -> 12) > Excitation energies: 49 1.445876e+00 3.934459e+01 9.771652e-01 (0 -> 13) < Total dipole moment: 0 -1.756247e-02 -3.270272e-02 -1.363573e-02 3.954543e-02 -4.463936e-02 -8.312204e-02 -3.465858e-02 1.005145e-01 < Total dipole moment: 1 -2.481910e-02 -8.193952e-02 -1.653058e-02 8.719710e-02 -6.308388e-02 -2.082695e-01 -4.201655e-02 2.216330e-01 < Total dipole moment: 2 -3.897313e-02 -3.848382e-02 -3.566963e-02 6.536231e-02 -9.905982e-02 -9.781612e-02 -9.066318e-02 1.661344e-01 < Total dipole moment: 3 -9.143994e-02 -5.150514e-02 -4.032905e-02 1.124299e-01 -2.324172e-01 -1.309130e-01 -1.025062e-01 2.857683e-01 < Total dipole moment: 4 1.043005e-01 8.521569e-02 2.357815e-02 1.367342e-01 2.651054e-01 2.165967e-01 5.992968e-02 3.475437e-01 < Total dipole moment: 5 6.136801e-02 4.044671e-02 9.203236e-03 7.407205e-02 1.559820e-01 1.028053e-01 2.339230e-02 1.882724e-01 < Total dipole moment: 6 1.579476e-02 2.971093e-02 5.732276e-03 3.413316e-02 4.014628e-02 7.551766e-02 1.456999e-02 8.675785e-02 < Total dipole moment: 7 -1.877718e-02 -1.127666e-01 -9.607304e-03 1.147222e-01 -4.772683e-02 -2.866241e-01 -2.441933e-02 2.915948e-01 < Total dipole moment: 8 -1.021154e-01 -6.574314e-02 -5.457577e-02 1.331474e-01 -2.595516e-01 -1.671024e-01 -1.387178e-01 3.384271e-01 < Total dipole moment: 9 1.872865e-02 -1.616807e-02 -4.880447e-03 2.521880e-02 4.760350e-02 -4.109516e-02 -1.240486e-02 6.409981e-02 < Total dipole moment: 10 -3.567218e-02 -3.174745e-02 -5.693828e-03 4.809183e-02 -9.066965e-02 -8.069398e-02 -1.447227e-02 1.222373e-01 < Total dipole moment: 11 -4.608258e-02 -1.014867e-01 -1.989905e-02 1.132216e-01 -1.171302e-01 -2.579535e-01 -5.057834e-02 2.877806e-01 < Total dipole moment: 12 -2.256161e-02 -8.379659e-02 -1.780586e-02 8.858862e-02 -5.734591e-02 -2.129897e-01 -4.525799e-02 2.251698e-01 < Total dipole moment: 13 1.788377e-02 -2.108934e-02 -2.122683e-03 2.773257e-02 4.545601e-02 -5.360377e-02 -5.395323e-03 7.048917e-02 < Total dipole moment: 14 4.509204e-02 1.927922e-02 8.383813e-03 4.975207e-02 1.146126e-01 4.900290e-02 2.130953e-02 1.264572e-01 < Total dipole moment: 15 4.702750e-02 8.175319e-03 7.118331e-03 4.826067e-02 1.195320e-01 2.077959e-02 1.809300e-02 1.226664e-01 < Total dipole moment: 16 -6.418639e-02 -5.469067e-02 -5.516997e-02 1.007705e-01 -1.631456e-01 -1.390098e-01 -1.402281e-01 2.561330e-01 < Total dipole moment: 17 -5.675696e-02 -1.853971e-01 -7.156132e-03 1.940223e-01 -1.442618e-01 -4.712326e-01 -1.818908e-02 4.931556e-01 < Total dipole moment: 18 9.646258e-02 1.124838e-01 2.131851e-02 1.497067e-01 2.451835e-01 2.859053e-01 5.418626e-02 3.805167e-01 < Total dipole moment: 19 3.092566e-02 -2.606535e-02 -1.070249e-02 4.183709e-02 7.860519e-02 -6.625153e-02 -2.720302e-02 1.063393e-01 < Total dipole moment: 20 -3.169170e-02 -2.757919e-02 -1.563037e-02 4.482504e-02 -8.055229e-02 -7.009932e-02 -3.972845e-02 1.139339e-01 < Total dipole moment: 21 -4.544101e-02 -5.112496e-02 -2.245302e-02 7.199156e-02 -1.154996e-01 -1.299467e-01 -5.706990e-02 1.829843e-01 < Total dipole moment: 22 -1.370129e-01 -6.868753e-02 -3.641791e-02 1.575334e-01 -3.482520e-01 -1.745863e-01 -9.256510e-02 4.004100e-01 < Total dipole moment: 23 -8.037588e-02 -3.578590e-02 -5.086798e-02 1.016291e-01 -2.042952e-01 -9.095871e-02 -1.292935e-01 2.583153e-01 < Total dipole moment: 24 -8.605657e-02 -5.952327e-02 -3.675041e-02 1.109024e-01 -2.187340e-01 -1.512931e-01 -9.341025e-02 2.818859e-01 < Total dipole moment: 25 -7.589704e-02 -1.366126e-01 -9.352272e-03 1.565594e-01 -1.929111e-01 -3.472347e-01 -2.377111e-02 3.979343e-01 < Total dipole moment: 26 -6.082474e-02 -6.729329e-02 -3.836304e-02 9.848735e-02 -1.546011e-01 -1.710425e-01 -9.750914e-02 2.503299e-01 < Total dipole moment: 27 -5.179928e-02 -1.444904e-01 -1.103225e-02 1.538908e-01 -1.316607e-01 -3.672582e-01 -2.804119e-02 3.911514e-01 < Total dipole moment: 28 3.548421e-02 6.724772e-02 2.429402e-02 7.982220e-02 9.019189e-02 1.709267e-01 6.174926e-02 2.028878e-01 < Total dipole moment: 29 3.967060e-02 5.526455e-02 5.261469e-03 6.823203e-02 1.008326e-01 1.404685e-01 1.337332e-02 1.734286e-01 < Total dipole moment: 30 8.141835e-03 1.909074e-02 -1.735468e-04 2.075515e-02 2.069449e-02 4.852384e-02 -4.411120e-04 5.275433e-02 < Total dipole moment: 31 -6.886189e-02 -3.267510e-02 -8.116677e-03 7.665183e-02 -1.750295e-01 -8.305183e-02 -2.063054e-02 1.948296e-01 < Total dipole moment: 32 -2.994064e-02 -5.479513e-03 -2.328298e-02 3.832185e-02 -7.610153e-02 -1.392754e-02 -5.917946e-02 9.740445e-02 < Total dipole moment: 33 -1.369097e-02 -2.123413e-02 -1.105333e-02 2.757729e-02 -3.479898e-02 -5.397178e-02 -2.809477e-02 7.009449e-02 < Total dipole moment: 34 -2.260702e-02 -1.300922e-02 -1.064289e-02 2.817070e-02 -5.746132e-02 -3.306616e-02 -2.705153e-02 7.160279e-02 < Total dipole moment: 35 -2.377035e-02 -1.591624e-02 -7.711328e-03 2.962804e-02 -6.041822e-02 -4.045506e-02 -1.960024e-02 7.530699e-02 < Total dipole moment: 36 -8.084799e-02 -6.336854e-02 -5.646654e-02 1.172196e-01 -2.054951e-01 -1.610668e-01 -1.435237e-01 2.979426e-01 < Total dipole moment: 37 -3.972223e-02 -5.101624e-02 -5.460464e-02 8.462966e-02 -1.009639e-01 -1.296704e-01 -1.387912e-01 2.151072e-01 < Total dipole moment: 38 -2.205876e-02 -1.948506e-01 7.184167e-04 1.960966e-01 -5.606778e-02 -4.952610e-01 1.826034e-03 4.984279e-01 < Total dipole moment: 39 1.356997e-01 1.283428e-01 2.846139e-02 1.889348e-01 3.449144e-01 3.262150e-01 7.234164e-02 4.802244e-01 < Total dipole moment: 40 6.055888e-02 -2.439874e-02 -6.975164e-03 6.566071e-02 1.539253e-01 -6.201542e-02 -1.772910e-02 1.668929e-01 < Total dipole moment: 41 -1.172409e-03 -3.531115e-02 -1.084302e-02 3.695704e-02 -2.979966e-03 -8.975201e-02 -2.756022e-02 9.393545e-02 < Total dipole moment: 42 -1.348026e-03 -2.704361e-02 -1.076649e-02 2.913917e-02 -3.426341e-03 -6.873801e-02 -2.736569e-02 7.406440e-02 < Total dipole moment: 43 -1.152645e-01 -8.562352e-02 -5.651433e-02 1.543086e-01 -2.929731e-01 -2.176333e-01 -1.436451e-01 3.922135e-01 < Total dipole moment: 44 -9.484123e-02 -7.692594e-02 -6.751944e-02 1.395397e-01 -2.410624e-01 -1.955263e-01 -1.716173e-01 3.546747e-01 < Total dipole moment: 45 -7.304335e-02 -2.178390e-01 -1.060895e-02 2.300037e-01 -1.856577e-01 -5.536915e-01 -2.696528e-02 5.846112e-01 < Total dipole moment: 46 8.245651e-02 9.978343e-02 1.685998e-02 1.305376e-01 2.095836e-01 2.536242e-01 4.285380e-02 3.317936e-01 < Total dipole moment: 47 -7.844070e-02 -6.845067e-02 -3.640787e-02 1.102904e-01 -1.993764e-01 -1.739843e-01 -9.253959e-02 2.803303e-01 < Total dipole moment: 48 7.874246e-03 -5.059963e-02 -1.872072e-02 5.452332e-02 2.001434e-02 -1.286115e-01 -4.758335e-02 1.385845e-01 < Total dipole moment: 49 -5.487432e-02 -5.067466e-02 -2.311265e-02 7.818764e-02 -1.394766e-01 -1.288022e-01 -5.874650e-02 1.987332e-01 > Total dipole moment: 0 6.569508e+00 -1.642166e-01 -1.821230e-02 6.571585e+00 1.669803e+01 -4.173971e-01 -4.629105e-02 1.670331e+01 > Total dipole moment: 1 6.569509e+00 -1.642166e-01 -1.821229e-02 6.571587e+00 1.669803e+01 -4.173971e-01 -4.629102e-02 1.670331e+01 > Total dipole moment: 2 6.570293e+00 -1.642197e-01 -1.820739e-02 6.572370e+00 1.670002e+01 -4.174050e-01 -4.627859e-02 1.670530e+01 > Total dipole moment: 3 6.570034e+00 -1.642295e-01 -1.821570e-02 6.572111e+00 1.669936e+01 -4.174297e-01 -4.629970e-02 1.670464e+01 > Total dipole moment: 4 7.501746e+00 -1.678247e-01 -1.234017e-02 7.503633e+00 1.906754e+01 -4.265680e-01 -3.136559e-02 1.907234e+01 > Total dipole moment: 5 7.671965e+00 -1.964467e-01 -2.742183e-02 7.674529e+00 1.950019e+01 -4.993179e-01 -6.969935e-02 1.950671e+01 > Total dipole moment: 6 7.668526e+00 -2.010473e-01 -2.056624e-02 7.671189e+00 1.949145e+01 -5.110114e-01 -5.227419e-02 1.949822e+01 > Total dipole moment: 7 6.570027e+00 -1.642368e-01 -1.821155e-02 6.572104e+00 1.669935e+01 -4.174485e-01 -4.628914e-02 1.670463e+01 > Total dipole moment: 8 6.579783e+00 -1.645711e-01 -1.817257e-02 6.581866e+00 1.672414e+01 -4.182981e-01 -4.619008e-02 1.672944e+01 > Total dipole moment: 9 6.565457e+00 -1.675041e-01 -1.846451e-02 6.567619e+00 1.668773e+01 -4.257532e-01 -4.693211e-02 1.669323e+01 > Total dipole moment: 10 6.571462e+00 -1.642767e-01 -1.822971e-02 6.573541e+00 1.670299e+01 -4.175498e-01 -4.633530e-02 1.670828e+01 > Total dipole moment: 11 6.571737e+00 -1.642849e-01 -1.821475e-02 6.573815e+00 1.670369e+01 -4.175707e-01 -4.629729e-02 1.670898e+01 > Total dipole moment: 12 6.541659e+00 -1.713674e-01 -1.938030e-02 6.543932e+00 1.662724e+01 -4.355725e-01 -4.925981e-02 1.663302e+01 > Total dipole moment: 13 6.478925e+00 -5.511621e-01 -4.223443e-02 6.502463e+00 1.646779e+01 -1.400915e+00 -1.073492e-01 1.652762e+01 > Total dipole moment: 14 6.569562e+00 -1.654648e-01 -1.829006e-02 6.571671e+00 1.669817e+01 -4.205697e-01 -4.648871e-02 1.670353e+01 > Total dipole moment: 15 6.571245e+00 -1.665667e-01 -1.851959e-02 6.573381e+00 1.670244e+01 -4.233704e-01 -4.707211e-02 1.670787e+01 > Total dipole moment: 16 6.609354e+00 -2.469722e-01 -1.643204e-02 6.613987e+00 1.679930e+01 -6.277408e-01 -4.176608e-02 1.681108e+01 > Total dipole moment: 17 6.695715e+00 -4.560941e-01 -1.202386e-02 6.711242e+00 1.701881e+01 -1.159276e+00 -3.056162e-02 1.705828e+01 > Total dipole moment: 18 6.574415e+00 -1.492467e-01 -1.811221e-02 6.576134e+00 1.671050e+01 -3.793474e-01 -4.603666e-02 1.671487e+01 > Total dipole moment: 19 6.605332e+00 -2.504760e-01 -1.640991e-02 6.610100e+00 1.678908e+01 -6.366467e-01 -4.170985e-02 1.680120e+01 > Total dipole moment: 20 6.533392e+00 -4.078058e-02 -2.021112e-02 6.533550e+00 1.660623e+01 -1.036539e-01 -5.137154e-02 1.660663e+01 > Total dipole moment: 21 6.448529e+00 1.009657e-01 -2.412617e-02 6.449365e+00 1.639053e+01 2.566294e-01 -6.132261e-02 1.639265e+01 > Total dipole moment: 22 6.367518e+00 -2.171300e-01 -2.846700e-02 6.371283e+00 1.618462e+01 -5.518896e-01 -7.235592e-02 1.619419e+01 > Total dipole moment: 23 6.323972e+00 -6.777691e-01 -1.106705e-02 6.360198e+00 1.607394e+01 -1.722718e+00 -2.812964e-02 1.616601e+01 > Total dipole moment: 24 6.564576e+00 -1.647284e-01 -1.855016e-02 6.566669e+00 1.668549e+01 -4.186978e-01 -4.714981e-02 1.669081e+01 > Total dipole moment: 25 6.230519e+00 7.763175e-01 -1.727381e-02 6.278721e+00 1.583640e+01 1.973203e+00 -4.390566e-02 1.595892e+01 > Total dipole moment: 26 6.105894e+00 -2.243784e-01 -3.610806e-02 6.110122e+00 1.551964e+01 -5.703131e-01 -9.177756e-02 1.553038e+01 > Total dipole moment: 27 6.482175e+00 -2.010208e-01 -2.075571e-02 6.485325e+00 1.647605e+01 -5.109440e-01 -5.275576e-02 1.648405e+01 > Total dipole moment: 28 6.504110e+00 -1.921225e-01 -1.891352e-02 6.506975e+00 1.653180e+01 -4.883268e-01 -4.807337e-02 1.653908e+01 > Total dipole moment: 29 6.560864e+00 -1.681013e-01 -1.844611e-02 6.563044e+00 1.667606e+01 -4.272709e-01 -4.688534e-02 1.668160e+01 > Total dipole moment: 30 6.564802e+00 -1.660579e-01 -1.834494e-02 6.566927e+00 1.668606e+01 -4.220773e-01 -4.662818e-02 1.669147e+01 > Total dipole moment: 31 5.536138e+00 -5.453505e-01 -4.422342e-02 5.563109e+00 1.407146e+01 -1.386143e+00 -1.124047e-01 1.414002e+01 > Total dipole moment: 32 5.870066e+00 -6.348142e-01 -9.630194e-03 5.904300e+00 1.492022e+01 -1.613537e+00 -2.447752e-02 1.500724e+01 > Total dipole moment: 33 5.711843e+00 7.578495e-01 -1.582008e-02 5.761921e+00 1.451806e+01 1.926262e+00 -4.021063e-02 1.464535e+01 > Total dipole moment: 34 5.216171e+00 -6.287756e-01 -4.702576e-02 5.254142e+00 1.325819e+01 -1.598188e+00 -1.195276e-01 1.335470e+01 > Total dipole moment: 35 5.223725e+00 -6.290963e-01 -4.678950e-02 5.261678e+00 1.327739e+01 -1.599004e+00 -1.189271e-01 1.337385e+01 > Total dipole moment: 36 5.608240e+00 -6.630162e-01 -7.441780e-03 5.647300e+00 1.425473e+01 -1.685219e+00 -1.891512e-02 1.435401e+01 > Total dipole moment: 37 5.615672e+00 -6.654151e-01 -6.416129e-03 5.654961e+00 1.427362e+01 -1.691317e+00 -1.630818e-02 1.437348e+01 > Total dipole moment: 38 5.464143e+00 8.621690e-01 -1.317845e-02 5.531760e+00 1.388847e+01 2.191416e+00 -3.349630e-02 1.406033e+01 > Total dipole moment: 39 5.472965e+00 8.624400e-01 -1.294803e-02 5.540515e+00 1.391089e+01 2.192104e+00 -3.291062e-02 1.408259e+01 > Total dipole moment: 40 5.921730e+00 -5.801977e-01 -4.402902e-02 5.950248e+00 1.505154e+01 -1.474716e+00 -1.119106e-01 1.512403e+01 > Total dipole moment: 41 6.227599e+00 -6.571798e-01 -7.734142e-03 6.262183e+00 1.582898e+01 -1.670385e+00 -1.965823e-02 1.591688e+01 > Total dipole moment: 42 6.093388e+00 7.474040e-01 -1.480270e-02 6.139072e+00 1.548785e+01 1.899712e+00 -3.762473e-02 1.560397e+01 > Total dipole moment: 43 7.142454e+00 -1.628370e-01 -9.407839e-03 7.144316e+00 1.815431e+01 -4.138905e-01 -2.391235e-02 1.815904e+01 > Total dipole moment: 44 7.303601e+00 -1.823612e-01 -2.439560e-02 7.305918e+00 1.856391e+01 -4.635159e-01 -6.200745e-02 1.856979e+01 > Total dipole moment: 45 7.305966e+00 -1.881059e-01 -1.586022e-02 7.308404e+00 1.856992e+01 -4.781175e-01 -4.031266e-02 1.857611e+01 > Total dipole moment: 46 5.171120e+00 -3.320642e-01 -6.092117e-02 5.182129e+00 1.314368e+01 -8.440232e-01 -1.548462e-01 1.317166e+01 > Total dipole moment: 47 5.570733e+00 -6.363987e-01 -4.717221e-02 5.607164e+00 1.415939e+01 -1.617565e+00 -1.198998e-01 1.425199e+01 > Total dipole moment: 48 5.961389e+00 -6.756337e-01 -7.249196e-03 5.999558e+00 1.515234e+01 -1.717290e+00 -1.842562e-02 1.524936e+01 > Total dipole moment: 49 5.819869e+00 8.493988e-01 -1.350086e-02 5.881542e+00 1.479263e+01 2.158957e+00 -3.431576e-02 1.494939e+01 < Electronic dipole moment: 0 1.012444e-02 -2.136713e-02 5.086683e-04 2.364989e-02 2.573377e-02 -5.430985e-02 1.292906e-03 6.011205e-02 < Electronic dipole moment: 1 2.867808e-03 -7.060394e-02 -2.386179e-03 7.070244e-02 7.289242e-03 -1.794574e-01 -6.065063e-03 1.797077e-01 < Electronic dipole moment: 2 -1.128621e-02 -2.714823e-02 -2.152523e-02 3.643817e-02 -2.868670e-02 -6.900394e-02 -5.471169e-02 9.261662e-02 < Electronic dipole moment: 3 -6.375303e-02 -4.016955e-02 -2.618465e-02 7.977266e-02 -1.620441e-01 -1.021008e-01 -6.655475e-02 2.027619e-01 < Electronic dipole moment: 4 1.319874e-01 9.655127e-02 3.772255e-02 1.678267e-01 3.354786e-01 2.454089e-01 9.588117e-02 4.265731e-01 < Electronic dipole moment: 5 8.905492e-02 5.178229e-02 2.334764e-02 1.056281e-01 2.263551e-01 1.316175e-01 5.934379e-02 2.684799e-01 < Electronic dipole moment: 6 4.348167e-02 4.104651e-02 1.987668e-02 6.301233e-02 1.105194e-01 1.043298e-01 5.052148e-02 1.601614e-01 < Electronic dipole moment: 7 8.909737e-03 -1.014310e-01 4.537098e-03 1.019226e-01 2.264630e-02 -2.578119e-01 1.153215e-02 2.590614e-01 < Electronic dipole moment: 8 -7.442852e-02 -5.440755e-02 -4.043137e-02 1.006702e-01 -1.891785e-01 -1.382902e-01 -1.027663e-01 2.558781e-01 < Electronic dipole moment: 9 4.641557e-02 -4.832491e-03 9.263954e-03 4.757708e-02 1.179766e-01 -1.228297e-02 2.354663e-02 1.209289e-01 < Electronic dipole moment: 10 -7.985263e-03 -2.041186e-02 8.450573e-03 2.349087e-02 -2.029652e-02 -5.188179e-02 2.147922e-02 5.970784e-02 < Electronic dipole moment: 11 -1.839566e-02 -9.015110e-02 -5.754646e-03 9.218859e-02 -4.675712e-02 -2.291413e-01 -1.462686e-02 2.343201e-01 < Electronic dipole moment: 12 5.125301e-03 -7.246100e-02 -3.661460e-03 7.273426e-02 1.302722e-02 -1.841775e-01 -9.306505e-03 1.848721e-01 < Electronic dipole moment: 13 4.557068e-02 -9.753758e-03 1.202172e-02 4.812842e-02 1.158291e-01 -2.479159e-02 3.055617e-02 1.223303e-01 < Electronic dipole moment: 14 7.277895e-02 3.061481e-02 2.252821e-02 8.210702e-02 1.849857e-01 7.781509e-02 5.726102e-02 2.086953e-01 < Electronic dipole moment: 15 7.471441e-02 1.951090e-02 2.126273e-02 8.009384e-02 1.899051e-01 4.959178e-02 5.404448e-02 2.035783e-01 < Electronic dipole moment: 16 -3.649947e-02 -4.335508e-02 -4.102557e-02 6.996408e-02 -9.277243e-02 -1.101976e-01 -1.042766e-01 1.778310e-01 < Electronic dipole moment: 17 -2.907005e-02 -1.740615e-01 6.988270e-03 1.766107e-01 -7.388871e-02 -4.424204e-01 1.776241e-02 4.488996e-01 < Electronic dipole moment: 18 1.241495e-01 1.238194e-01 3.546291e-02 1.788909e-01 3.155566e-01 3.147175e-01 9.013775e-02 4.546954e-01 < Electronic dipole moment: 19 5.861257e-02 -1.472977e-02 3.441911e-03 6.053302e-02 1.489783e-01 -3.743935e-02 8.748466e-03 1.538596e-01 < Electronic dipole moment: 20 -4.004792e-03 -1.624361e-02 -1.485971e-03 1.679587e-02 -1.017917e-02 -4.128713e-02 -3.776962e-03 4.269085e-02 < Electronic dipole moment: 21 -1.775410e-02 -3.978938e-02 -8.308619e-03 4.435578e-02 -4.512643e-02 -1.011345e-01 -2.111841e-02 1.127412e-01 < Electronic dipole moment: 22 -1.093260e-01 -5.735195e-02 -2.227350e-02 1.254493e-01 -2.778789e-01 -1.457741e-01 -5.661361e-02 3.188603e-01 < Electronic dipole moment: 23 -5.268897e-02 -2.445032e-02 -3.672358e-02 6.872094e-02 -1.339220e-01 -6.214652e-02 -9.334205e-02 1.746712e-01 < Electronic dipole moment: 24 -5.836966e-02 -4.818768e-02 -2.260601e-02 7.899432e-02 -1.483609e-01 -1.224809e-01 -5.745876e-02 2.007836e-01 < Electronic dipole moment: 25 -4.821013e-02 -1.252770e-01 4.792130e-03 1.343187e-01 -1.225379e-01 -3.184225e-01 1.218038e-02 3.414042e-01 < Electronic dipole moment: 26 -3.313782e-02 -5.595771e-02 -2.421864e-02 6.939685e-02 -8.422796e-02 -1.422303e-01 -6.155765e-02 1.763892e-01 < Electronic dipole moment: 27 -2.411237e-02 -1.331549e-01 3.112150e-03 1.353562e-01 -6.128755e-02 -3.384460e-01 7.910297e-03 3.440413e-01 < Electronic dipole moment: 28 6.317113e-02 7.858330e-02 3.843842e-02 1.079048e-01 1.605650e-01 1.997389e-01 9.770075e-02 2.742666e-01 < Electronic dipole moment: 29 6.735751e-02 6.660013e-02 1.940587e-02 9.669126e-02 1.712058e-01 1.692807e-01 4.932481e-02 2.457647e-01 < Electronic dipole moment: 30 3.582875e-02 3.042633e-02 1.397085e-02 4.903718e-02 9.106761e-02 7.733602e-02 3.551038e-02 1.246401e-01 < Electronic dipole moment: 31 -4.117498e-02 -2.133951e-02 6.027724e-03 4.676631e-02 -1.046564e-01 -5.423965e-02 1.532095e-02 1.188681e-01 < Electronic dipole moment: 32 -2.253725e-03 5.856071e-03 -9.138584e-03 1.108542e-02 -5.728399e-03 1.488465e-02 -2.322797e-02 2.817634e-02 < Electronic dipole moment: 33 1.399594e-02 -9.898542e-03 3.091072e-03 1.741902e-02 3.557415e-02 -2.515959e-02 7.856722e-03 4.427475e-02 < Electronic dipole moment: 34 5.079894e-03 -1.673641e-03 3.501514e-03 6.392730e-03 1.291181e-02 -4.253971e-03 8.899962e-03 1.624870e-02 < Electronic dipole moment: 35 3.916561e-03 -4.580658e-03 6.433073e-03 8.815118e-03 9.954906e-03 -1.164287e-02 1.635124e-02 2.240580e-02 < Electronic dipole moment: 36 -5.316108e-02 -5.203296e-02 -4.232214e-02 8.558442e-02 -1.351220e-01 -1.322546e-01 -1.075722e-01 2.175339e-01 < Electronic dipole moment: 37 -1.203532e-02 -3.968066e-02 -4.046023e-02 5.793474e-02 -3.059074e-02 -1.008582e-01 -1.028397e-01 1.472555e-01 < Electronic dipole moment: 38 5.628154e-03 -1.835151e-01 1.486282e-02 1.842019e-01 1.430534e-02 -4.664488e-01 3.777752e-02 4.681947e-01 < Electronic dipole moment: 39 1.633867e-01 1.396784e-01 4.260579e-02 2.191358e-01 4.152875e-01 3.550272e-01 1.082931e-01 5.569879e-01 < Electronic dipole moment: 40 8.824579e-02 -1.306315e-02 7.169237e-03 8.949505e-02 2.242985e-01 -3.320323e-02 1.822239e-02 2.274738e-01 < Electronic dipole moment: 41 2.651450e-02 -2.397557e-02 3.301377e-03 3.589911e-02 6.739316e-02 -6.093982e-02 8.391265e-03 9.124644e-02 < Electronic dipole moment: 42 2.633889e-02 -1.570803e-02 3.377912e-03 3.085270e-02 6.694679e-02 -3.992583e-02 8.585799e-03 7.841977e-02 < Electronic dipole moment: 43 -8.757755e-02 -7.428794e-02 -4.236993e-02 1.224081e-01 -2.226000e-01 -1.888211e-01 -1.076936e-01 3.111303e-01 < Electronic dipole moment: 44 -6.715432e-02 -6.559036e-02 -5.337504e-02 1.079847e-01 -1.706893e-01 -1.667141e-01 -1.356659e-01 2.744698e-01 < Electronic dipole moment: 45 -4.535644e-02 -2.065034e-01 3.535446e-03 2.114553e-01 -1.152846e-01 -5.248793e-01 8.986210e-03 5.374659e-01 < Electronic dipole moment: 46 1.101434e-01 1.111190e-01 3.100438e-02 1.595001e-01 2.799567e-01 2.824364e-01 7.880529e-02 4.054089e-01 < Electronic dipole moment: 47 -5.075378e-02 -5.711509e-02 -2.226347e-02 7.958481e-02 -1.290033e-01 -1.451721e-01 -5.658810e-02 2.022844e-01 < Electronic dipole moment: 48 3.556116e-02 -3.926405e-02 -4.576324e-03 5.317146e-02 9.038747e-02 -9.979927e-02 -1.163186e-02 1.351484e-01 < Electronic dipole moment: 49 -2.718740e-02 -3.933908e-02 -8.968246e-03 4.865334e-02 -6.910350e-02 -9.998999e-02 -2.279501e-02 1.236645e-01 > Electronic dipole moment: 0 6.597195e+00 -1.528810e-01 -4.067894e-03 6.598967e+00 1.676840e+01 -3.885849e-01 -1.033956e-02 1.677291e+01 > Electronic dipole moment: 1 6.597196e+00 -1.528811e-01 -4.067885e-03 6.598969e+00 1.676840e+01 -3.885850e-01 -1.033953e-02 1.677291e+01 > Electronic dipole moment: 2 6.597980e+00 -1.528841e-01 -4.062993e-03 6.599752e+00 1.677040e+01 -3.885928e-01 -1.032710e-02 1.677490e+01 > Electronic dipole moment: 3 6.597721e+00 -1.528939e-01 -4.071300e-03 6.599493e+00 1.676974e+01 -3.886176e-01 -1.034821e-02 1.677424e+01 > Electronic dipole moment: 4 7.529433e+00 -1.564891e-01 1.804232e-03 7.531059e+00 1.913791e+01 -3.977558e-01 4.585901e-03 1.914205e+01 > Electronic dipole moment: 5 7.699652e+00 -1.851111e-01 -1.327743e-02 7.701888e+00 1.957057e+01 -4.705057e-01 -3.374786e-02 1.957625e+01 > Electronic dipole moment: 6 7.696213e+00 -1.897117e-01 -6.421843e-03 7.698553e+00 1.956183e+01 -4.821992e-01 -1.632270e-02 1.956777e+01 > Electronic dipole moment: 7 6.597714e+00 -1.529012e-01 -4.067145e-03 6.599486e+00 1.676972e+01 -3.886363e-01 -1.033765e-02 1.677422e+01 > Electronic dipole moment: 8 6.607470e+00 -1.532355e-01 -4.028171e-03 6.609248e+00 1.679452e+01 -3.894859e-01 -1.023859e-02 1.679904e+01 > Electronic dipole moment: 9 6.593144e+00 -1.561686e-01 -4.320109e-03 6.594995e+00 1.675810e+01 -3.969410e-01 -1.098063e-02 1.676281e+01 > Electronic dipole moment: 10 6.599149e+00 -1.529411e-01 -4.085305e-03 6.600922e+00 1.677337e+01 -3.887376e-01 -1.038381e-02 1.677787e+01 > Electronic dipole moment: 11 6.599424e+00 -1.529493e-01 -4.070351e-03 6.601197e+00 1.677407e+01 -3.887585e-01 -1.034580e-02 1.677857e+01 > Electronic dipole moment: 12 6.569346e+00 -1.600318e-01 -5.235894e-03 6.571297e+00 1.669762e+01 -4.067603e-01 -1.330832e-02 1.670257e+01 > Electronic dipole moment: 13 6.506611e+00 -5.398265e-01 -2.809003e-02 6.529027e+00 1.653816e+01 -1.372102e+00 -7.139774e-02 1.659513e+01 > Electronic dipole moment: 14 6.597249e+00 -1.541292e-01 -4.145661e-03 6.599051e+00 1.676854e+01 -3.917575e-01 -1.053722e-02 1.677312e+01 > Electronic dipole moment: 15 6.598932e+00 -1.552311e-01 -4.375187e-03 6.600759e+00 1.677281e+01 -3.945583e-01 -1.112062e-02 1.677746e+01 > Electronic dipole moment: 16 6.637040e+00 -2.356366e-01 -2.287636e-03 6.641222e+00 1.686968e+01 -5.989286e-01 -5.814592e-03 1.688031e+01 > Electronic dipole moment: 17 6.723402e+00 -4.447586e-01 2.120538e-03 6.738097e+00 1.708919e+01 -1.130464e+00 5.389870e-03 1.712654e+01 > Electronic dipole moment: 18 6.602102e+00 -1.379111e-01 -3.967812e-03 6.603543e+00 1.678087e+01 -3.505352e-01 -1.008517e-02 1.678454e+01 > Electronic dipole moment: 19 6.633019e+00 -2.391405e-01 -2.265512e-03 6.637329e+00 1.685946e+01 -6.078345e-01 -5.758359e-03 1.687041e+01 > Electronic dipole moment: 20 6.561079e+00 -2.944500e-02 -6.066715e-03 6.561148e+00 1.667660e+01 -7.484174e-02 -1.542005e-02 1.667678e+01 > Electronic dipole moment: 21 6.476216e+00 1.123013e-01 -9.981766e-03 6.477198e+00 1.646090e+01 2.854416e-01 -2.537112e-02 1.646340e+01 > Electronic dipole moment: 22 6.395205e+00 -2.057944e-01 -1.432260e-02 6.398532e+00 1.625499e+01 -5.230774e-01 -3.640443e-02 1.626345e+01 > Electronic dipole moment: 23 6.351659e+00 -6.664336e-01 3.077350e-03 6.386526e+00 1.614431e+01 -1.693905e+00 7.821844e-03 1.623293e+01 > Electronic dipole moment: 24 6.592263e+00 -1.533928e-01 -4.405759e-03 6.594049e+00 1.675587e+01 -3.898857e-01 -1.119833e-02 1.676040e+01 > Electronic dipole moment: 25 6.258206e+00 7.876530e-01 -3.129410e-03 6.307579e+00 1.590678e+01 2.002015e+00 -7.954168e-03 1.603227e+01 > Electronic dipole moment: 26 6.133581e+00 -2.130428e-01 -2.196366e-02 6.137319e+00 1.559001e+01 -5.415009e-01 -5.582608e-02 1.559951e+01 > Electronic dipole moment: 27 6.509862e+00 -1.896852e-01 -6.611308e-03 6.512629e+00 1.654642e+01 -4.821318e-01 -1.680427e-02 1.655345e+01 > Electronic dipole moment: 28 6.531797e+00 -1.807869e-01 -4.769116e-03 6.534300e+00 1.660218e+01 -4.595146e-01 -1.212189e-02 1.660854e+01 > Electronic dipole moment: 29 6.588551e+00 -1.567657e-01 -4.301708e-03 6.590417e+00 1.674643e+01 -3.984587e-01 -1.093385e-02 1.675117e+01 > Electronic dipole moment: 30 6.592489e+00 -1.547224e-01 -4.200535e-03 6.594305e+00 1.675644e+01 -3.932651e-01 -1.067670e-02 1.676106e+01 > Electronic dipole moment: 31 5.563825e+00 -5.340149e-01 -3.007902e-02 5.589474e+00 1.414183e+01 -1.357331e+00 -7.645326e-02 1.420703e+01 > Electronic dipole moment: 32 5.897753e+00 -6.234786e-01 4.514207e-03 5.930618e+00 1.499060e+01 -1.584725e+00 1.147397e-02 1.507413e+01 > Electronic dipole moment: 33 5.739530e+00 7.691851e-01 -1.675676e-03 5.790842e+00 1.458843e+01 1.955074e+00 -4.259143e-03 1.471886e+01 > Electronic dipole moment: 34 5.243858e+00 -6.174400e-01 -3.288135e-02 5.280186e+00 1.332856e+01 -1.569376e+00 -8.357608e-02 1.342090e+01 > Electronic dipole moment: 35 5.251412e+00 -6.177607e-01 -3.264510e-02 5.287724e+00 1.334776e+01 -1.570191e+00 -8.297558e-02 1.344006e+01 > Electronic dipole moment: 36 5.635927e+00 -6.516806e-01 6.702621e-03 5.673482e+00 1.432510e+01 -1.656407e+00 1.703637e-02 1.442056e+01 > Electronic dipole moment: 37 5.643359e+00 -6.540795e-01 7.728273e-03 5.681142e+00 1.434399e+01 -1.662505e+00 1.964331e-02 1.444003e+01 > Electronic dipole moment: 38 5.491830e+00 8.735046e-01 9.659464e-04 5.560864e+00 1.395884e+01 2.220228e+00 2.455191e-03 1.413431e+01 > Electronic dipole moment: 39 5.500651e+00 8.737756e-01 1.196368e-03 5.569619e+00 1.398126e+01 2.220917e+00 3.040866e-03 1.415656e+01 > Electronic dipole moment: 40 5.949417e+00 -5.688621e-01 -2.988462e-02 5.976626e+00 1.512191e+01 -1.445904e+00 -7.595915e-02 1.519107e+01 > Electronic dipole moment: 41 6.255286e+00 -6.458442e-01 6.410259e-03 6.288541e+00 1.589935e+01 -1.641573e+00 1.629326e-02 1.598388e+01 > Electronic dipole moment: 42 6.121075e+00 7.587396e-01 -6.583038e-04 6.167921e+00 1.555822e+01 1.928524e+00 -1.673242e-03 1.567729e+01 > Electronic dipole moment: 43 7.170141e+00 -1.515015e-01 4.736562e-03 7.171743e+00 1.822468e+01 -3.850784e-01 1.203914e-02 1.822876e+01 > Electronic dipole moment: 44 7.331288e+00 -1.710256e-01 -1.025120e-02 7.333290e+00 1.863428e+01 -4.347037e-01 -2.605596e-02 1.863937e+01 > Electronic dipole moment: 45 7.333653e+00 -1.767703e-01 -1.715818e-03 7.335783e+00 1.864029e+01 -4.493053e-01 -4.361176e-03 1.864570e+01 > Electronic dipole moment: 46 5.198807e+00 -3.207286e-01 -4.677677e-02 5.208901e+00 1.321405e+01 -8.152110e-01 -1.188947e-01 1.323971e+01 > Electronic dipole moment: 47 5.598420e+00 -6.250632e-01 -3.302781e-02 5.633303e+00 1.422977e+01 -1.588752e+00 -8.394833e-02 1.431843e+01 > Electronic dipole moment: 48 5.989076e+00 -6.642981e-01 6.895205e-03 6.025809e+00 1.522272e+01 -1.688478e+00 1.752587e-02 1.531608e+01 > Electronic dipole moment: 49 5.847555e+00 8.607344e-01 6.435458e-04 5.910564e+00 1.486301e+01 2.187769e+00 1.635730e-03 1.502316e+01 < Transition dipole moment: 0 -> 1 -1.118444e-01 -1.561784e-01 -2.573410e-02 1.938121e-01 -2.842803e-01 -3.969660e-01 -6.540957e-02 4.926212e-01 < Transition dipole moment: 0 -> 2 3.500864e-02 6.457831e-02 1.359872e+00 1.361854e+00 8.898311e-02 1.641417e-01 3.456449e+00 3.461489e+00 < Transition dipole moment: 0 -> 3 1.620835e-01 1.345262e+00 -7.365429e-02 1.356992e+00 4.119752e-01 3.419316e+00 -1.872106e-01 3.449129e+00 < Transition dipole moment: 0 -> 4 -1.749022e-03 -9.050795e-02 -1.317183e-01 1.598263e-01 -4.445571e-03 -2.300483e-01 -3.347945e-01 4.062380e-01 < Transition dipole moment: 0 -> 5 -2.060249e-02 -1.358927e-02 -1.975793e-02 3.161497e-02 -5.236631e-02 -3.454047e-02 -5.021965e-02 8.035726e-02 < Transition dipole moment: 0 -> 6 -2.355488e-03 2.308803e-03 1.808612e-02 1.838441e-02 -5.987055e-03 5.868393e-03 4.597035e-02 4.672853e-02 < Transition dipole moment: 0 -> 7 -6.284093e-02 -5.323691e-03 1.589540e-01 1.710079e-01 -1.597258e-01 -1.353148e-02 4.040208e-01 4.346587e-01 < Transition dipole moment: 0 -> 8 -1.548297e+00 2.493868e-01 5.129108e-02 1.569092e+00 -3.935380e+00 6.338781e-01 1.303689e-01 3.988235e+00 < Transition dipole moment: 0 -> 9 5.792669e-02 2.826650e-02 6.839943e-01 6.870245e-01 1.472350e-01 7.184628e-02 1.738540e+00 1.746243e+00 < Transition dipole moment: 0 -> 10 -1.559158e-01 -6.352135e-01 2.343820e-02 6.544886e-01 -3.962984e-01 -1.614552e+00 5.957398e-02 1.663544e+00 < Transition dipole moment: 0 -> 11 4.371942e-02 1.174372e-01 -2.539840e-02 1.278592e-01 1.111237e-01 2.984957e-01 -6.455631e-02 3.249856e-01 < Transition dipole moment: 0 -> 12 -1.835135e-02 -1.988203e-02 -2.396885e-01 2.412108e-01 -4.664449e-02 -5.053510e-02 -6.092276e-01 6.130969e-01 < Transition dipole moment: 0 -> 13 1.226145e-03 3.436391e-03 -3.688926e-02 3.706926e-02 3.116549e-03 8.734437e-03 -9.376317e-02 9.422067e-02 < Transition dipole moment: 0 -> 14 -4.024922e-03 7.641114e-03 -4.159243e-03 9.585715e-03 -1.023033e-02 1.942178e-02 -1.057174e-02 2.436446e-02 < Transition dipole moment: 0 -> 15 -2.384050e-03 -1.768759e-03 2.179608e-03 3.682783e-03 -6.059652e-03 -4.495739e-03 5.540011e-03 9.360704e-03 < Transition dipole moment: 0 -> 16 7.450206e-03 -3.664228e-02 -6.123607e-01 6.135013e-01 1.893654e-02 -9.313540e-02 -1.556466e+00 1.559365e+00 < Transition dipole moment: 0 -> 17 -4.651214e-03 -6.666583e-01 4.862223e-02 6.684452e-01 -1.182221e-02 -1.694477e+00 1.235854e-01 1.699019e+00 < Transition dipole moment: 0 -> 18 4.208700e-03 6.234557e-02 1.747129e-02 6.488397e-02 1.069745e-02 1.584667e-01 4.440761e-02 1.649186e-01 < Transition dipole moment: 0 -> 19 -2.322641e-03 -2.435729e-02 -2.689451e-02 3.635913e-02 -5.903567e-03 -6.191006e-02 -6.835903e-02 9.241572e-02 < Transition dipole moment: 0 -> 20 -1.309714e-02 1.722918e-02 -1.333568e-02 2.542086e-02 -3.328961e-02 4.379221e-02 -3.389593e-02 6.461339e-02 < Transition dipole moment: 0 -> 21 4.028466e-01 6.174913e-02 1.869918e-02 4.079804e-01 1.023934e+00 1.569507e-01 4.752858e-02 1.036983e+00 < Transition dipole moment: 0 -> 22 -8.601329e-03 -2.077280e-03 -4.300465e-03 9.838290e-03 -2.186240e-02 -5.279921e-03 -1.093069e-02 2.500644e-02 < Transition dipole moment: 0 -> 23 1.363854e-02 -1.117716e-03 2.597930e-04 1.368673e-02 3.466572e-02 -2.840951e-03 6.603281e-04 3.478820e-02 < Transition dipole moment: 0 -> 24 -2.478471e-03 5.419958e-03 1.717469e-02 1.817935e-02 -6.299647e-03 1.377616e-02 4.365371e-02 4.620730e-02 < Transition dipole moment: 0 -> 25 -1.105736e-03 1.531997e-02 -3.839056e-02 4.134923e-02 -2.810501e-03 3.893948e-02 -9.757908e-02 1.050993e-01 < Transition dipole moment: 0 -> 26 -1.993180e-03 6.246820e-04 2.615843e-03 3.347481e-03 -5.066159e-03 1.587784e-03 6.648811e-03 8.508449e-03 < Transition dipole moment: 0 -> 27 3.354249e-03 4.601006e-02 -1.493655e-01 1.563273e-01 8.525652e-03 1.169459e-01 -3.796494e-01 3.973445e-01 < Transition dipole moment: 0 -> 28 -1.924436e-02 8.941509e-02 7.431029e-01 7.487105e-01 -4.891429e-02 2.272705e-01 1.888780e+00 1.903033e+00 < Transition dipole moment: 0 -> 29 -9.485346e-02 6.244805e-01 -8.089179e-02 6.368019e-01 -2.410935e-01 1.587272e+00 -2.056065e-01 1.618589e+00 < Transition dipole moment: 0 -> 30 1.234456e-01 3.129465e-01 1.489131e-02 3.367433e-01 3.137674e-01 7.954308e-01 3.784994e-02 8.559163e-01 < Transition dipole moment: 0 -> 31 4.299735e-02 1.243232e-01 6.373826e-02 1.461766e-01 1.092884e-01 3.159982e-01 1.620065e-01 3.715440e-01 < Transition dipole moment: 0 -> 32 1.073663e-02 -3.119279e-03 1.969313e-02 2.264563e-02 2.728979e-02 -7.928418e-03 5.005496e-02 5.755946e-02 < Transition dipole moment: 0 -> 33 -5.049212e-03 -4.498664e-02 1.043535e-01 1.137495e-01 -1.283382e-02 -1.143447e-01 2.652403e-01 2.891225e-01 < Transition dipole moment: 0 -> 34 3.305217e-02 3.172199e-01 -1.388295e-01 3.478427e-01 8.401024e-02 8.062927e-01 -3.528695e-01 8.841281e-01 < Transition dipole moment: 0 -> 35 -1.494908e-02 -1.471995e-01 -2.666062e-01 3.049099e-01 -3.799678e-02 -3.741440e-01 -6.776454e-01 7.750037e-01 < Transition dipole moment: 0 -> 36 3.954567e-02 4.870303e-04 1.030319e-03 3.956209e-02 1.005151e-01 1.237908e-03 2.618810e-03 1.005568e-01 < Transition dipole moment: 0 -> 37 2.760136e-02 4.405296e-04 5.786873e-03 2.820491e-02 7.015567e-02 1.119715e-03 1.470877e-02 7.168974e-02 < Transition dipole moment: 0 -> 38 5.694093e-02 1.267048e-03 6.591126e-04 5.695884e-02 1.447294e-01 3.220516e-03 1.675298e-03 1.447750e-01 < Transition dipole moment: 0 -> 39 1.083132e+00 -2.032955e-02 -2.610359e-03 1.083326e+00 2.753049e+00 -5.167256e-02 -6.634871e-03 2.753542e+00 < Transition dipole moment: 0 -> 40 2.792473e-02 3.658863e-04 7.821329e-03 2.900169e-02 7.097761e-02 9.299904e-04 1.987984e-02 7.371495e-02 < Transition dipole moment: 0 -> 41 1.032320e-03 4.708500e-03 2.592559e-03 5.473300e-03 2.623897e-03 1.196782e-02 6.589628e-03 1.391174e-02 < Transition dipole moment: 0 -> 42 8.032183e-02 -5.645468e-03 3.350375e-04 8.052068e-02 2.041578e-01 -1.434935e-02 8.515807e-04 2.046632e-01 < Transition dipole moment: 0 -> 43 1.040201e+00 -1.199663e-02 2.954886e-03 1.040274e+00 2.643928e+00 -3.049241e-02 7.510573e-03 2.644114e+00 < Transition dipole moment: 0 -> 44 -3.749651e-02 -1.814612e-02 -2.385025e-01 2.421130e-01 -9.530663e-02 -4.612285e-02 -6.062130e-01 6.153901e-01 < Transition dipole moment: 0 -> 45 -1.547467e-01 -2.241018e-01 1.376219e-02 2.726858e-01 -3.933270e-01 -5.696100e-01 3.498001e-02 6.930983e-01 < Transition dipole moment: 0 -> 46 3.804169e-02 4.191453e-03 4.178408e-03 3.849932e-02 9.669236e-02 1.065361e-02 1.062046e-02 9.785553e-02 < Transition dipole moment: 0 -> 47 -7.926593e-01 3.568011e-02 4.913767e-03 7.934771e-01 -2.014739e+00 9.068981e-02 1.248955e-02 2.016818e+00 < Transition dipole moment: 0 -> 48 2.401292e-03 -4.424909e-03 -6.948841e-03 8.580933e-03 6.103476e-03 -1.124700e-02 -1.766220e-02 2.181056e-02 < Transition dipole moment: 0 -> 49 -1.126068e-03 5.031786e-03 -3.464105e-03 6.211837e-03 -2.862181e-03 1.278953e-02 -8.804879e-03 1.578892e-02 > Transition dipole moment: 0 -> 1 -1.439809e-03 1.999898e-05 -3.105492e-06 1.439951e-03 -3.659630e-03 5.083233e-05 -7.893375e-06 3.659991e-03 > Transition dipole moment: 0 -> 2 -3.333316e-02 4.193204e-04 -3.371033e-04 3.333750e-02 -8.472446e-02 1.065806e-03 -8.568314e-04 8.473550e-02 > Transition dipole moment: 0 -> 3 -1.078189e-02 -7.811557e-05 -3.193556e-03 1.124517e-02 -2.740482e-02 -1.985500e-04 -8.117212e-03 2.858239e-02 > Transition dipole moment: 0 -> 4 -1.152947e+00 1.628560e-02 -6.981784e-03 1.153083e+00 -2.930500e+00 4.139388e-02 -1.774593e-02 2.930846e+00 > Transition dipole moment: 0 -> 5 6.363880e-02 -8.148394e-02 -1.501098e-01 1.822704e-01 1.617537e-01 -2.071116e-01 -3.815412e-01 4.632852e-01 > Transition dipole moment: 0 -> 6 6.578582e-02 -1.568865e-01 7.157440e-02 1.845645e-01 1.672109e-01 -3.987659e-01 1.819240e-01 4.691163e-01 > Transition dipole moment: 0 -> 7 -2.956963e-02 6.307540e-04 -1.699088e-03 2.962512e-02 -7.515853e-02 1.603217e-03 -4.318652e-03 7.529957e-02 > Transition dipole moment: 0 -> 8 -1.296246e-01 2.521708e-04 6.504970e-04 1.296265e-01 -3.294730e-01 6.409544e-04 1.653399e-03 3.294777e-01 > Transition dipole moment: 0 -> 9 6.505510e-02 -1.206462e-04 -9.157868e-04 6.506165e-02 1.653536e-01 -3.066521e-04 -2.327698e-03 1.653703e-01 > Transition dipole moment: 0 -> 10 1.338964e-03 -1.439350e-03 -8.392913e-03 8.620066e-03 3.403307e-03 -3.658463e-03 -2.133266e-02 2.191003e-02 > Transition dipole moment: 0 -> 11 6.074786e-03 -6.116503e-03 2.191311e-03 8.894745e-03 1.544057e-02 -1.554660e-02 5.569759e-03 2.260819e-02 > Transition dipole moment: 0 -> 12 -1.130138e-03 -2.474187e-03 -3.733531e-02 3.743427e-02 -2.872524e-03 -6.288757e-03 -9.489692e-02 9.514844e-02 > Transition dipole moment: 0 -> 13 1.558012e-01 6.442948e-01 -2.876171e-02 6.634885e-01 3.960073e-01 1.637634e+00 -7.310498e-02 1.686420e+00 > Transition dipole moment: 0 -> 14 2.832263e-03 4.173370e-02 -7.684684e-03 4.252972e-02 7.198895e-03 1.060765e-01 -1.953252e-02 1.080998e-01 > Transition dipole moment: 0 -> 15 -1.006747e-02 9.920846e-02 -1.325919e-03 9.972678e-02 -2.558897e-02 2.521628e-01 -3.370152e-03 2.534803e-01 > Transition dipole moment: 0 -> 16 2.929000e-02 -2.450142e-02 1.185030e-01 1.245038e-01 7.444777e-02 -6.227640e-02 3.012047e-01 3.164570e-01 > Transition dipole moment: 0 -> 17 -4.107450e-02 1.438108e-02 2.209773e-01 2.252219e-01 -1.044010e-01 3.655306e-02 5.616684e-01 5.724571e-01 > Transition dipole moment: 0 -> 18 6.554184e-02 -5.910528e-02 4.235363e-02 9.789279e-02 1.665908e-01 -1.502307e-01 1.076522e-01 2.488187e-01 > Transition dipole moment: 0 -> 19 3.422265e-02 -4.024394e-02 1.092497e-01 1.213518e-01 8.698532e-02 -1.022899e-01 2.776850e-01 3.084455e-01 > Transition dipole moment: 0 -> 20 -1.153629e-01 1.411392e-01 3.966141e-02 1.865527e-01 -2.932234e-01 3.587402e-01 1.008093e-01 4.741697e-01 > Transition dipole moment: 0 -> 21 -1.728221e-01 2.349992e-01 5.079480e-03 2.917498e-01 -4.392701e-01 5.973086e-01 1.291075e-02 7.415541e-01 > Transition dipole moment: 0 -> 22 3.938412e-01 -6.419467e-02 -6.847755e-03 3.990974e-01 1.001045e+00 -1.631666e-01 -1.740526e-02 1.014405e+00 > Transition dipole moment: 0 -> 23 -9.025817e-03 2.720293e-05 1.468038e-01 1.470810e-01 -2.294134e-02 6.914298e-05 3.731382e-01 3.738428e-01 > Transition dipole moment: 0 -> 24 1.533849e-02 -1.199535e-03 -2.080836e-02 2.587849e-02 3.898655e-02 -3.048913e-03 -5.288959e-02 6.577656e-02 > Transition dipole moment: 0 -> 25 4.836417e-02 -7.802063e-02 -6.971113e-03 9.205927e-02 1.229295e-01 -1.983087e-01 -1.771880e-02 2.339914e-01 > Transition dipole moment: 0 -> 26 2.330147e-01 -1.046934e-01 -7.961779e-03 2.555777e-01 5.922644e-01 -2.661042e-01 -2.023683e-02 6.496138e-01 > Transition dipole moment: 0 -> 27 7.492792e-02 1.657779e-02 1.294554e-03 7.675084e-02 1.904478e-01 4.213656e-02 3.290430e-03 1.950812e-01 > Transition dipole moment: 0 -> 28 3.399426e-03 -3.129108e-03 -8.595582e-02 8.607991e-02 8.640480e-03 -7.953401e-03 -2.184780e-01 2.187934e-01 > Transition dipole moment: 0 -> 29 2.114930e-02 3.305312e-03 7.285439e-03 2.261185e-02 5.375617e-02 8.401266e-03 1.851774e-02 5.747359e-02 > Transition dipole moment: 0 -> 30 1.292314e-02 -4.585300e-04 -1.662054e-02 2.105849e-02 3.284734e-02 -1.165467e-03 -4.224520e-02 5.352535e-02 > Transition dipole moment: 0 -> 31 2.988735e-01 -7.171521e-03 4.758208e-03 2.989974e-01 7.596608e-01 -1.822819e-02 1.209416e-02 7.599757e-01 > Transition dipole moment: 0 -> 32 -5.627068e-03 -2.643791e-04 8.265145e-02 8.284320e-02 -1.430258e-02 -6.719848e-04 2.100791e-01 2.105664e-01 > Transition dipole moment: 0 -> 33 8.894100e-02 -6.707057e-02 -1.685308e-03 1.114083e-01 2.260655e-01 -1.704764e-01 -4.283625e-03 2.831716e-01 > Transition dipole moment: 0 -> 34 -8.096249e-05 4.761609e-03 -1.220202e-01 1.221131e-01 -2.057862e-04 1.210281e-02 -3.101444e-01 3.103805e-01 > Transition dipole moment: 0 -> 35 1.885624e-02 3.624337e-02 2.201199e-02 4.640762e-02 4.792779e-02 9.212148e-02 5.594891e-02 1.179564e-01 > Transition dipole moment: 0 -> 36 -6.667015e-02 -2.833227e-02 4.686303e-03 7.259192e-02 -1.694586e-01 -7.201347e-02 1.191140e-02 1.845103e-01 > Transition dipole moment: 0 -> 37 1.812408e-02 7.064825e-03 1.406022e-02 2.400174e-02 4.606682e-02 1.795700e-02 3.573752e-02 6.100636e-02 > Transition dipole moment: 0 -> 38 6.291376e-03 -3.341617e-03 4.855848e-04 7.140281e-03 1.599109e-02 -8.493545e-03 1.234234e-03 1.814879e-02 > Transition dipole moment: 0 -> 39 -2.980923e-02 1.956097e-02 4.580206e-04 3.565714e-02 -7.576751e-02 4.971904e-02 1.164172e-03 9.063142e-02 > Transition dipole moment: 0 -> 40 -6.359486e-01 -5.155845e-02 6.506935e-03 6.380684e-01 -1.616421e+00 -1.310485e-01 1.653898e-02 1.621808e+00 > Transition dipole moment: 0 -> 41 1.730292e-02 8.862506e-04 -1.939157e-01 1.946881e-01 4.397964e-02 2.252625e-03 -4.928846e-01 4.948480e-01 > Transition dipole moment: 0 -> 42 -2.928318e-01 2.812706e-01 1.204926e-03 4.060358e-01 -7.443044e-01 7.149186e-01 3.062616e-03 1.032040e+00 > Transition dipole moment: 0 -> 43 4.110646e-01 -1.200120e-02 -3.944208e-03 4.112586e-01 1.044822e+00 -3.050401e-02 -1.002518e-02 1.045315e+00 > Transition dipole moment: 0 -> 44 -3.611821e-03 2.356213e-02 1.540597e-01 1.558930e-01 -9.180336e-03 5.988898e-02 3.915809e-01 3.962405e-01 > Transition dipole moment: 0 -> 45 -1.218145e-02 1.532108e-01 -3.510608e-02 1.576527e-01 -3.096216e-02 3.894232e-01 -8.923079e-02 4.007134e-01 > Transition dipole moment: 0 -> 46 1.342253e-02 1.545762e-02 5.063457e-01 5.067594e-01 3.411668e-02 3.928937e-02 1.287003e+00 1.288054e+00 > Transition dipole moment: 0 -> 47 -4.212823e-01 -4.524982e-02 2.423036e-03 4.237124e-01 -1.070793e+00 -1.150136e-01 6.158746e-03 1.076970e+00 > Transition dipole moment: 0 -> 48 1.128239e-02 8.142052e-04 -1.454683e-01 1.459075e-01 2.867698e-02 2.069504e-03 -3.697437e-01 3.708598e-01 > Transition dipole moment: 0 -> 49 -1.437808e-01 2.066169e-01 -1.254135e-03 2.517242e-01 -3.654545e-01 5.251679e-01 -3.187693e-03 6.398191e-01 < Mulliken charge: 3 0 C 4.000000e+00 -1.533023e-01 < Mulliken charge: 3 1 C 4.000000e+00 -2.723753e-02 < Mulliken charge: 3 2 H 1.000000e+00 -5.589606e-02 < Mulliken charge: 3 3 H 1.000000e+00 3.053823e-02 < Mulliken charge: 3 4 H 1.000000e+00 6.428706e-02 < Mulliken charge: 3 5 H 1.000000e+00 1.309622e-01 < Mulliken charge: 3 6 H 1.000000e+00 8.314724e-02 < Mulliken charge: 3 7 H 1.000000e+00 -7.249882e-02 < < Mulliken charge: 20 0 C 4.000000e+00 -3.360425e-02 < Mulliken charge: 20 1 C 4.000000e+00 -1.645173e-01 < Mulliken charge: 20 2 H 1.000000e+00 -3.174176e-02 < Mulliken charge: 20 3 H 1.000000e+00 9.266745e-02 < Mulliken charge: 20 4 H 1.000000e+00 8.303053e-02 < Mulliken charge: 20 5 H 1.000000e+00 6.495705e-02 < Mulliken charge: 20 6 H 1.000000e+00 6.650413e-02 < Mulliken charge: 20 7 H 1.000000e+00 -7.729582e-02 > Mulliken charge: 3 0 C 4.000000e+00 -5.627553e-01 > Mulliken charge: 3 1 C 4.000000e+00 3.341076e+00 > Mulliken charge: 3 2 H 1.000000e+00 1.000000e+00 > Mulliken charge: 3 3 H 1.000000e+00 9.999943e-01 > Mulliken charge: 3 4 H 1.000000e+00 9.999951e-01 > Mulliken charge: 3 5 H 1.000000e+00 1.000000e+00 > Mulliken charge: 3 6 H 1.000000e+00 1.000000e+00 > Mulliken charge: 3 7 H 1.000000e+00 1.000000e+00 > > Mulliken charge: 20 0 C 4.000000e+00 -5.577423e-01 > Mulliken charge: 20 1 C 4.000000e+00 3.549293e+00 > Mulliken charge: 20 2 H 1.000000e+00 8.939273e-01 > Mulliken charge: 20 3 H 1.000000e+00 8.899236e-01 > Mulliken charge: 20 4 H 1.000000e+00 8.285948e-01 > Mulliken charge: 20 5 H 1.000000e+00 9.998983e-01 > Mulliken charge: 20 6 H 1.000000e+00 9.999794e-01 > Mulliken charge: 20 7 H 1.000000e+00 9.999999e-01 < Unpaired electron population: 3 0 C 1.004204e+00 < Unpaired electron population: 3 1 C 1.265832e+00 < Unpaired electron population: 3 2 H 2.440941e-01 < Unpaired electron population: 3 3 H 3.361990e-01 < Unpaired electron population: 3 4 H 2.099696e-01 < Unpaired electron population: 3 5 H 3.263558e-01 < Unpaired electron population: 3 6 H 4.841367e-01 < Unpaired electron population: 3 7 H 2.469540e-01 < < Unpaired electron population: 20 0 C 7.356056e-01 < Unpaired electron population: 20 1 C 5.615854e-01 < Unpaired electron population: 20 2 H 2.741914e-01 < Unpaired electron population: 20 3 H 1.371743e-01 < Unpaired electron population: 20 4 H 1.535948e-01 < Unpaired electron population: 20 5 H 1.006008e-01 < Unpaired electron population: 20 6 H 1.013331e-01 < Unpaired electron population: 20 7 H 2.323780e-01 > Unpaired electron population: 3 0 C 1.465066e+00 > Unpaired electron population: 3 1 C 8.882779e-01 > Unpaired electron population: 3 2 H 2.737197e-10 > Unpaired electron population: 3 3 H 7.849384e-06 > Unpaired electron population: 3 4 H 6.759342e-06 > Unpaired electron population: 3 5 H 0.000000e+00 > Unpaired electron population: 3 6 H 0.000000e+00 > Unpaired electron population: 3 7 H 0.000000e+00 > > Unpaired electron population: 20 0 C 1.271043e+00 > Unpaired electron population: 20 1 C 5.571204e-01 > Unpaired electron population: 20 2 H 1.844414e-01 > Unpaired electron population: 20 3 H 1.863855e-01 > Unpaired electron population: 20 4 H 2.808423e-01 > Unpaired electron population: 20 5 H 1.846561e-04 > Unpaired electron population: 20 6 H 3.413860e-05 > Unpaired electron population: 20 7 H 1.856198e-07 MPI processes: 2 MKL_NUM_THREADS:4 OMP_NUM_THREADS:2 command: mpirun -np 2 ../src/molds c2h6_pm3_directCIS_singlet.in > temp.dat command: diff c2h6_pm3_directCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < Energy of MO: 0 occ -1.267346e+00 -3.448652e+01 < Energy of MO: 1 occ -8.274441e-01 -2.251608e+01 < Energy of MO: 2 occ -5.676823e-01 -1.544755e+01 < Energy of MO: 3 occ -5.623206e-01 -1.530165e+01 < Energy of MO: 4 occ -4.990213e-01 -1.357917e+01 < Energy of MO: 5 occ -4.428108e-01 -1.204959e+01 < Energy of MO: 6 occ -4.364713e-01 -1.187708e+01 < Energy of MO: 7 unocc 1.458240e-01 3.968104e+00 < Energy of MO: 8 unocc 1.466731e-01 3.991211e+00 < Energy of MO: 9 unocc 1.509548e-01 4.107723e+00 < Energy of MO: 10 unocc 1.540652e-01 4.192360e+00 < Energy of MO: 11 unocc 1.736394e-01 4.725006e+00 < Energy of MO: 12 unocc 1.783150e-01 4.852237e+00 < Energy of MO: 13 unocc 1.840269e-01 5.007667e+00 > Energy of MO: 0 occ -3.510045e+00 -9.551394e+01 > Energy of MO: 1 occ -3.065410e+00 -8.341473e+01 > Energy of MO: 2 occ -2.785450e+00 -7.579655e+01 > Energy of MO: 3 occ -2.783610e+00 -7.574649e+01 > Energy of MO: 4 occ -2.689211e+00 -7.317775e+01 > Energy of MO: 5 occ -2.630753e+00 -7.158701e+01 > Energy of MO: 6 occ -2.562924e+00 -6.974127e+01 > Energy of MO: 7 unocc -2.502274e+00 -6.809087e+01 > Energy of MO: 8 unocc -2.483355e+00 -6.757607e+01 > Energy of MO: 9 unocc -2.481353e+00 -6.752159e+01 > Energy of MO: 10 unocc -2.419834e+00 -6.584756e+01 > Energy of MO: 11 unocc -2.080647e+00 -5.661773e+01 > Energy of MO: 12 unocc -2.024323e+00 -5.508507e+01 > Energy of MO: 13 unocc -2.005299e+00 -5.456740e+01 < Electronic energy(SCF): -1.212596e+01 -3.299667e+02 > Electronic energy(SCF): 4.144028e+00 1.127656e+02 < Total Dipole moment(SCF): -1.756247e-02 -3.270272e-02 -1.363573e-02 3.954543e-02 -4.463936e-02 -8.312204e-02 -3.465858e-02 1.005145e-01 > Total Dipole moment(SCF): 6.569508e+00 -1.642166e-01 -1.821230e-02 6.571585e+00 1.669803e+01 -4.173971e-01 -4.629105e-02 1.670331e+01 < Electronic Dipole moment(SCF): 1.012444e-02 -2.136713e-02 5.086683e-04 2.364989e-02 2.573377e-02 -5.430985e-02 1.292906e-03 6.011205e-02 > Electronic Dipole moment(SCF): 6.597195e+00 -1.528810e-01 -4.067894e-03 6.598967e+00 1.676840e+01 -3.885849e-01 -1.033956e-02 1.677291e+01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.174044e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.159704e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 4.160154e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 3.677095e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 3.744781e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 3.752872e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 3.744436e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 4.258139e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -6.642274e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.524534e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Excitation energies: 1 2.692493e-01 7.326706e+00 -6.090879e-01 (6 -> 8) < Excitation energies: 2 2.853618e-01 7.765152e+00 8.573696e-01 (6 -> 7) < Excitation energies: 3 2.895809e-01 7.879962e+00 -7.894735e-01 (5 -> 7) < Excitation energies: 4 2.934327e-01 7.984775e+00 7.664218e-01 (6 -> 10) < Excitation energies: 5 2.951240e-01 8.030797e+00 5.755698e-01 (6 -> 12) < Excitation energies: 6 3.012362e-01 8.197119e+00 5.901889e-01 (5 -> 13) < Excitation energies: 7 3.232280e-01 8.795551e+00 7.109278e-01 (6 -> 9) < Excitation energies: 8 3.247585e-01 8.837200e+00 8.508117e-01 (4 -> 7) < Excitation energies: 9 3.350517e-01 9.117294e+00 8.497680e-01 (6 -> 11) < Excitation energies: 10 3.402924e-01 9.259902e+00 8.920155e-01 (5 -> 11) < Excitation energies: 11 3.425944e-01 9.322544e+00 5.908558e-01 (5 -> 9) < Excitation energies: 12 3.464747e-01 9.428131e+00 5.803904e-01 (5 -> 8) < Excitation energies: 13 3.490881e-01 9.499246e+00 6.903454e-01 (5 -> 12) < Excitation energies: 14 3.606868e-01 9.814866e+00 5.942548e-01 (6 -> 12) < Excitation energies: 15 3.618430e-01 9.846328e+00 6.409886e-01 (6 -> 13) < Excitation energies: 16 3.879885e-01 1.055779e+01 8.831510e-01 (4 -> 8) < Excitation energies: 17 3.940770e-01 1.072347e+01 8.997927e-01 (4 -> 9) < Excitation energies: 18 4.002150e-01 1.089049e+01 8.967807e-01 (4 -> 10) < Excitation energies: 19 4.018487e-01 1.093495e+01 9.719655e-01 (4 -> 12) < Excitation energies: 20 4.052586e-01 1.102774e+01 9.665813e-01 (4 -> 13) < Excitation energies: 21 4.123003e-01 1.121935e+01 8.585628e-01 (4 -> 11) < Excitation energies: 22 4.336865e-01 1.180131e+01 -7.758796e-01 (3 -> 7) < Excitation energies: 23 4.391969e-01 1.195125e+01 7.673005e-01 (2 -> 7) < Excitation energies: 24 4.635314e-01 1.261343e+01 8.269670e-01 (3 -> 8) < Excitation energies: 25 4.691340e-01 1.276589e+01 7.569170e-01 (3 -> 9) < Excitation energies: 26 4.719833e-01 1.284342e+01 7.527175e-01 (2 -> 8) < Excitation energies: 27 4.755831e-01 1.294138e+01 8.423186e-01 (2 -> 9) < Excitation energies: 28 4.765290e-01 1.296712e+01 8.264832e-01 (3 -> 10) < Excitation energies: 29 4.811608e-01 1.309316e+01 6.626313e-01 (2 -> 10) < Excitation energies: 30 4.873764e-01 1.326229e+01 5.356953e-01 (3 -> 12) < Excitation energies: 31 4.887782e-01 1.330044e+01 7.903449e-01 (3 -> 11) < Excitation energies: 32 4.931974e-01 1.342069e+01 8.266399e-01 (2 -> 11) < Excitation energies: 33 4.949827e-01 1.346927e+01 -7.421999e-01 (2 -> 12) < Excitation energies: 34 5.032875e-01 1.369526e+01 7.210432e-01 (2 -> 13) < Excitation energies: 35 5.036422e-01 1.370491e+01 6.324255e-01 (3 -> 13) < Excitation energies: 36 7.092532e-01 1.929992e+01 9.173550e-01 (1 -> 7) < Excitation energies: 37 7.140467e-01 1.943036e+01 9.307018e-01 (1 -> 8) < Excitation energies: 38 7.171695e-01 1.951533e+01 9.462074e-01 (1 -> 9) < Excitation energies: 39 7.269535e-01 1.978157e+01 9.547449e-01 (1 -> 10) < Excitation energies: 40 7.439535e-01 2.024417e+01 9.833087e-01 (1 -> 12) < Excitation energies: 41 7.468233e-01 2.032226e+01 9.741888e-01 (1 -> 11) < Excitation energies: 42 7.477853e-01 2.034844e+01 9.754320e-01 (1 -> 13) < Excitation energies: 43 1.107625e+00 3.014025e+01 -7.755024e-01 (0 -> 7) < Excitation energies: 44 1.149009e+00 3.126638e+01 9.354525e-01 (0 -> 8) < Excitation energies: 45 1.152999e+00 3.137495e+01 9.464152e-01 (0 -> 9) < Excitation energies: 46 1.162344e+00 3.162924e+01 9.557928e-01 (0 -> 10) < Excitation energies: 47 1.171343e+00 3.187412e+01 8.386448e-01 (0 -> 11) < Excitation energies: 48 1.176330e+00 3.200982e+01 9.933799e-01 (0 -> 12) < Excitation energies: 49 1.181425e+00 3.214846e+01 9.928423e-01 (0 -> 13) > Excitation energies: 1 -5.303959e-02 -1.443292e+00 1.214425e-03 (6 -> 7) > Excitation energies: 2 -3.826123e-02 -1.041149e+00 2.816008e-02 (6 -> 7) > Excitation energies: 3 -1.758898e-02 -4.786244e-01 1.979767e-02 (6 -> 8) > Excitation energies: 4 2.750948e-02 7.485770e-01 9.723150e-01 (6 -> 7) > Excitation energies: 5 4.169096e-02 1.134478e+00 9.453740e-01 (6 -> 8) > Excitation energies: 6 4.277136e-02 1.163877e+00 9.455202e-01 (6 -> 9) > Excitation energies: 7 8.157242e-02 2.219716e+00 2.220605e-02 (6 -> 7) > Excitation energies: 8 8.445842e-02 2.298249e+00 9.613951e-02 (6 -> 7) > Excitation energies: 9 1.545061e-01 4.204360e+00 8.909494e-02 (6 -> 11) > Excitation energies: 10 1.907243e-01 5.189914e+00 3.785990e-02 (6 -> 8) > Excitation energies: 11 1.923020e-01 5.232845e+00 3.954327e-02 (6 -> 9) > Excitation energies: 12 2.036665e-01 5.542093e+00 1.598197e-01 (6 -> 10) > Excitation energies: 13 2.584249e-01 7.032155e+00 9.194840e-01 (5 -> 11) > Excitation energies: 14 2.780443e-01 7.566032e+00 5.325486e-02 (5 -> 11) > Excitation energies: 15 2.810220e-01 7.647060e+00 1.089223e-01 (5 -> 11) > Excitation energies: 16 2.986250e-01 8.126066e+00 3.951398e-01 (5 -> 12) > Excitation energies: 17 2.998558e-01 8.159556e+00 7.280660e-01 (5 -> 12) > Excitation energies: 18 3.007711e-01 8.184463e+00 -1.782898e-01 (5 -> 13) > Excitation energies: 19 3.009903e-01 8.190428e+00 4.142595e-01 (5 -> 12) > Excitation energies: 20 3.025964e-01 8.234133e+00 4.004886e-01 (5 -> 13) > Excitation energies: 21 3.030874e-01 8.247495e+00 5.716154e-01 (5 -> 13) > Excitation energies: 22 3.391970e-01 9.230093e+00 5.650921e-01 (6 -> 11) > Excitation energies: 23 3.492974e-01 9.504943e+00 9.277702e-01 (6 -> 12) > Excitation energies: 24 3.623146e-01 9.859161e+00 8.841939e-02 (5 -> 10) > Excitation energies: 25 3.682891e-01 1.002174e+01 8.816883e-01 (6 -> 13) > Excitation energies: 26 4.117865e-01 1.120537e+01 6.117353e-01 (6 -> 11) > Excitation energies: 27 4.886518e-01 1.329700e+01 2.652807e-01 (4 -> 11) > Excitation energies: 28 5.310270e-01 1.445009e+01 1.724768e-01 (4 -> 12) > Excitation energies: 29 5.483104e-01 1.492040e+01 8.499975e-02 (4 -> 11) > Excitation energies: 30 5.494074e-01 1.495026e+01 4.540571e-02 (4 -> 11) > Excitation energies: 31 5.599053e-01 1.523592e+01 9.224381e-01 (4 -> 11) > Excitation energies: 32 5.870227e-01 1.597383e+01 9.215673e-01 (4 -> 12) > Excitation energies: 33 6.041003e-01 1.643854e+01 9.251364e-01 (4 -> 13) > Excitation energies: 34 6.962321e-01 1.894559e+01 7.340718e-01 (3 -> 11) > Excitation energies: 35 7.015947e-01 1.909152e+01 7.329375e-01 (2 -> 11) > Excitation energies: 36 7.543925e-01 2.052823e+01 7.946493e-01 (3 -> 12) > Excitation energies: 37 7.578463e-01 2.062221e+01 7.937667e-01 (2 -> 12) > Excitation energies: 38 7.713604e-01 2.098995e+01 -7.287578e-01 (3 -> 13) > Excitation energies: 39 7.769700e-01 2.114260e+01 7.274521e-01 (2 -> 13) > Excitation energies: 40 8.677384e-01 2.361255e+01 9.337980e-01 (1 -> 11) > Excitation energies: 41 8.914251e-01 2.425711e+01 9.437601e-01 (1 -> 12) > Excitation energies: 42 9.104229e-01 2.477406e+01 9.219123e-01 (1 -> 13) > Excitation energies: 43 9.794645e-01 2.665280e+01 9.749269e-01 (0 -> 7) > Excitation energies: 44 1.009394e+00 2.746722e+01 9.933860e-01 (0 -> 8) > Excitation energies: 45 1.011013e+00 2.751128e+01 9.940338e-01 (0 -> 9) > Excitation energies: 46 1.044997e+00 2.843604e+01 9.850225e-01 (0 -> 10) > Excitation energies: 47 1.382207e+00 3.761207e+01 9.850134e-01 (0 -> 11) > Excitation energies: 48 1.427453e+00 3.884329e+01 9.787201e-01 (0 -> 12) > Excitation energies: 49 1.445876e+00 3.934459e+01 9.771652e-01 (0 -> 13) < Total dipole moment: 0 -1.756247e-02 -3.270272e-02 -1.363573e-02 3.954543e-02 -4.463936e-02 -8.312204e-02 -3.465858e-02 1.005145e-01 < Total dipole moment: 1 -2.481910e-02 -8.193952e-02 -1.653058e-02 8.719710e-02 -6.308388e-02 -2.082695e-01 -4.201655e-02 2.216330e-01 < Total dipole moment: 2 -3.897313e-02 -3.848382e-02 -3.566963e-02 6.536231e-02 -9.905982e-02 -9.781612e-02 -9.066318e-02 1.661344e-01 < Total dipole moment: 3 -9.143994e-02 -5.150514e-02 -4.032905e-02 1.124299e-01 -2.324172e-01 -1.309130e-01 -1.025062e-01 2.857683e-01 < Total dipole moment: 4 1.043005e-01 8.521569e-02 2.357815e-02 1.367342e-01 2.651054e-01 2.165967e-01 5.992968e-02 3.475437e-01 < Total dipole moment: 5 6.136801e-02 4.044671e-02 9.203236e-03 7.407205e-02 1.559820e-01 1.028053e-01 2.339230e-02 1.882724e-01 < Total dipole moment: 6 1.579476e-02 2.971093e-02 5.732276e-03 3.413316e-02 4.014628e-02 7.551766e-02 1.456999e-02 8.675785e-02 < Total dipole moment: 7 -1.877718e-02 -1.127666e-01 -9.607304e-03 1.147222e-01 -4.772683e-02 -2.866241e-01 -2.441933e-02 2.915948e-01 < Total dipole moment: 8 -1.021154e-01 -6.574314e-02 -5.457577e-02 1.331474e-01 -2.595516e-01 -1.671024e-01 -1.387178e-01 3.384271e-01 < Total dipole moment: 9 1.872865e-02 -1.616807e-02 -4.880447e-03 2.521880e-02 4.760350e-02 -4.109516e-02 -1.240486e-02 6.409981e-02 < Total dipole moment: 10 -3.567218e-02 -3.174745e-02 -5.693828e-03 4.809183e-02 -9.066965e-02 -8.069398e-02 -1.447227e-02 1.222373e-01 < Total dipole moment: 11 -4.608258e-02 -1.014867e-01 -1.989905e-02 1.132216e-01 -1.171302e-01 -2.579535e-01 -5.057834e-02 2.877806e-01 < Total dipole moment: 12 -2.256161e-02 -8.379659e-02 -1.780586e-02 8.858862e-02 -5.734591e-02 -2.129897e-01 -4.525799e-02 2.251698e-01 < Total dipole moment: 13 1.788377e-02 -2.108934e-02 -2.122683e-03 2.773257e-02 4.545601e-02 -5.360377e-02 -5.395323e-03 7.048917e-02 < Total dipole moment: 14 4.509204e-02 1.927922e-02 8.383813e-03 4.975207e-02 1.146126e-01 4.900290e-02 2.130953e-02 1.264572e-01 < Total dipole moment: 15 4.702750e-02 8.175319e-03 7.118331e-03 4.826067e-02 1.195320e-01 2.077959e-02 1.809300e-02 1.226664e-01 < Total dipole moment: 16 -6.418639e-02 -5.469067e-02 -5.516997e-02 1.007705e-01 -1.631456e-01 -1.390098e-01 -1.402281e-01 2.561330e-01 < Total dipole moment: 17 -5.675696e-02 -1.853971e-01 -7.156132e-03 1.940223e-01 -1.442618e-01 -4.712326e-01 -1.818908e-02 4.931556e-01 < Total dipole moment: 18 9.646258e-02 1.124838e-01 2.131851e-02 1.497067e-01 2.451835e-01 2.859053e-01 5.418626e-02 3.805167e-01 < Total dipole moment: 19 3.092566e-02 -2.606535e-02 -1.070249e-02 4.183709e-02 7.860519e-02 -6.625153e-02 -2.720302e-02 1.063393e-01 < Total dipole moment: 20 -3.169170e-02 -2.757919e-02 -1.563037e-02 4.482504e-02 -8.055229e-02 -7.009932e-02 -3.972845e-02 1.139339e-01 < Total dipole moment: 21 -4.544101e-02 -5.112496e-02 -2.245302e-02 7.199156e-02 -1.154996e-01 -1.299467e-01 -5.706990e-02 1.829843e-01 < Total dipole moment: 22 -1.370129e-01 -6.868753e-02 -3.641791e-02 1.575334e-01 -3.482520e-01 -1.745863e-01 -9.256510e-02 4.004100e-01 < Total dipole moment: 23 -8.037588e-02 -3.578590e-02 -5.086798e-02 1.016291e-01 -2.042952e-01 -9.095871e-02 -1.292935e-01 2.583153e-01 < Total dipole moment: 24 -8.605657e-02 -5.952327e-02 -3.675041e-02 1.109024e-01 -2.187340e-01 -1.512931e-01 -9.341025e-02 2.818859e-01 < Total dipole moment: 25 -7.589704e-02 -1.366126e-01 -9.352272e-03 1.565594e-01 -1.929111e-01 -3.472347e-01 -2.377111e-02 3.979343e-01 < Total dipole moment: 26 -6.082474e-02 -6.729329e-02 -3.836304e-02 9.848735e-02 -1.546011e-01 -1.710425e-01 -9.750914e-02 2.503299e-01 < Total dipole moment: 27 -5.179928e-02 -1.444904e-01 -1.103225e-02 1.538908e-01 -1.316607e-01 -3.672582e-01 -2.804119e-02 3.911514e-01 < Total dipole moment: 28 3.548421e-02 6.724772e-02 2.429402e-02 7.982220e-02 9.019189e-02 1.709267e-01 6.174926e-02 2.028878e-01 < Total dipole moment: 29 3.967060e-02 5.526455e-02 5.261469e-03 6.823203e-02 1.008326e-01 1.404685e-01 1.337332e-02 1.734286e-01 < Total dipole moment: 30 8.141835e-03 1.909074e-02 -1.735468e-04 2.075515e-02 2.069449e-02 4.852384e-02 -4.411120e-04 5.275433e-02 < Total dipole moment: 31 -6.886189e-02 -3.267510e-02 -8.116677e-03 7.665183e-02 -1.750295e-01 -8.305183e-02 -2.063054e-02 1.948296e-01 < Total dipole moment: 32 -2.994064e-02 -5.479513e-03 -2.328298e-02 3.832185e-02 -7.610153e-02 -1.392754e-02 -5.917946e-02 9.740445e-02 < Total dipole moment: 33 -1.369097e-02 -2.123413e-02 -1.105333e-02 2.757729e-02 -3.479898e-02 -5.397178e-02 -2.809477e-02 7.009449e-02 < Total dipole moment: 34 -2.260702e-02 -1.300922e-02 -1.064289e-02 2.817070e-02 -5.746132e-02 -3.306616e-02 -2.705153e-02 7.160279e-02 < Total dipole moment: 35 -2.377035e-02 -1.591624e-02 -7.711328e-03 2.962804e-02 -6.041822e-02 -4.045506e-02 -1.960024e-02 7.530699e-02 < Total dipole moment: 36 -8.084799e-02 -6.336854e-02 -5.646654e-02 1.172196e-01 -2.054951e-01 -1.610668e-01 -1.435237e-01 2.979426e-01 < Total dipole moment: 37 -3.972223e-02 -5.101624e-02 -5.460464e-02 8.462966e-02 -1.009639e-01 -1.296704e-01 -1.387912e-01 2.151072e-01 < Total dipole moment: 38 -2.205876e-02 -1.948506e-01 7.184167e-04 1.960966e-01 -5.606778e-02 -4.952610e-01 1.826034e-03 4.984279e-01 < Total dipole moment: 39 1.356997e-01 1.283428e-01 2.846139e-02 1.889348e-01 3.449144e-01 3.262150e-01 7.234164e-02 4.802244e-01 < Total dipole moment: 40 6.055888e-02 -2.439874e-02 -6.975164e-03 6.566071e-02 1.539253e-01 -6.201542e-02 -1.772910e-02 1.668929e-01 < Total dipole moment: 41 -1.172409e-03 -3.531115e-02 -1.084302e-02 3.695704e-02 -2.979966e-03 -8.975201e-02 -2.756022e-02 9.393545e-02 < Total dipole moment: 42 -1.348026e-03 -2.704361e-02 -1.076649e-02 2.913917e-02 -3.426341e-03 -6.873801e-02 -2.736569e-02 7.406440e-02 < Total dipole moment: 43 -1.152645e-01 -8.562352e-02 -5.651433e-02 1.543086e-01 -2.929731e-01 -2.176333e-01 -1.436451e-01 3.922135e-01 < Total dipole moment: 44 -9.484123e-02 -7.692594e-02 -6.751944e-02 1.395397e-01 -2.410624e-01 -1.955263e-01 -1.716173e-01 3.546747e-01 < Total dipole moment: 45 -7.304335e-02 -2.178390e-01 -1.060895e-02 2.300037e-01 -1.856577e-01 -5.536915e-01 -2.696528e-02 5.846112e-01 < Total dipole moment: 46 8.245651e-02 9.978343e-02 1.685998e-02 1.305376e-01 2.095836e-01 2.536242e-01 4.285380e-02 3.317936e-01 < Total dipole moment: 47 -7.844070e-02 -6.845067e-02 -3.640787e-02 1.102904e-01 -1.993764e-01 -1.739843e-01 -9.253959e-02 2.803303e-01 < Total dipole moment: 48 7.874246e-03 -5.059963e-02 -1.872072e-02 5.452332e-02 2.001434e-02 -1.286115e-01 -4.758335e-02 1.385845e-01 < Total dipole moment: 49 -5.487432e-02 -5.067466e-02 -2.311265e-02 7.818764e-02 -1.394766e-01 -1.288022e-01 -5.874650e-02 1.987332e-01 > Total dipole moment: 0 6.569508e+00 -1.642166e-01 -1.821230e-02 6.571585e+00 1.669803e+01 -4.173971e-01 -4.629105e-02 1.670331e+01 > Total dipole moment: 1 6.569509e+00 -1.642166e-01 -1.821229e-02 6.571587e+00 1.669803e+01 -4.173971e-01 -4.629102e-02 1.670331e+01 > Total dipole moment: 2 6.570293e+00 -1.642197e-01 -1.820739e-02 6.572370e+00 1.670002e+01 -4.174050e-01 -4.627859e-02 1.670530e+01 > Total dipole moment: 3 6.570034e+00 -1.642295e-01 -1.821570e-02 6.572111e+00 1.669936e+01 -4.174297e-01 -4.629970e-02 1.670464e+01 > Total dipole moment: 4 7.501746e+00 -1.678247e-01 -1.234017e-02 7.503633e+00 1.906754e+01 -4.265680e-01 -3.136559e-02 1.907234e+01 > Total dipole moment: 5 7.671965e+00 -1.964467e-01 -2.742183e-02 7.674529e+00 1.950019e+01 -4.993179e-01 -6.969935e-02 1.950671e+01 > Total dipole moment: 6 7.668526e+00 -2.010473e-01 -2.056624e-02 7.671189e+00 1.949145e+01 -5.110114e-01 -5.227419e-02 1.949822e+01 > Total dipole moment: 7 6.570027e+00 -1.642368e-01 -1.821155e-02 6.572104e+00 1.669935e+01 -4.174485e-01 -4.628914e-02 1.670463e+01 > Total dipole moment: 8 6.579783e+00 -1.645711e-01 -1.817257e-02 6.581866e+00 1.672414e+01 -4.182981e-01 -4.619008e-02 1.672944e+01 > Total dipole moment: 9 6.565457e+00 -1.675041e-01 -1.846451e-02 6.567619e+00 1.668773e+01 -4.257532e-01 -4.693211e-02 1.669323e+01 > Total dipole moment: 10 6.571462e+00 -1.642767e-01 -1.822971e-02 6.573541e+00 1.670299e+01 -4.175498e-01 -4.633530e-02 1.670828e+01 > Total dipole moment: 11 6.571737e+00 -1.642849e-01 -1.821475e-02 6.573815e+00 1.670369e+01 -4.175707e-01 -4.629729e-02 1.670898e+01 > Total dipole moment: 12 6.541659e+00 -1.713674e-01 -1.938030e-02 6.543932e+00 1.662724e+01 -4.355725e-01 -4.925981e-02 1.663302e+01 > Total dipole moment: 13 6.478925e+00 -5.511621e-01 -4.223443e-02 6.502463e+00 1.646779e+01 -1.400915e+00 -1.073492e-01 1.652762e+01 > Total dipole moment: 14 6.569562e+00 -1.654648e-01 -1.829006e-02 6.571671e+00 1.669817e+01 -4.205697e-01 -4.648871e-02 1.670353e+01 > Total dipole moment: 15 6.571245e+00 -1.665667e-01 -1.851959e-02 6.573381e+00 1.670244e+01 -4.233704e-01 -4.707211e-02 1.670787e+01 > Total dipole moment: 16 6.609354e+00 -2.469722e-01 -1.643204e-02 6.613987e+00 1.679930e+01 -6.277408e-01 -4.176608e-02 1.681108e+01 > Total dipole moment: 17 6.695715e+00 -4.560941e-01 -1.202386e-02 6.711242e+00 1.701881e+01 -1.159276e+00 -3.056162e-02 1.705828e+01 > Total dipole moment: 18 6.574415e+00 -1.492467e-01 -1.811221e-02 6.576134e+00 1.671050e+01 -3.793474e-01 -4.603666e-02 1.671487e+01 > Total dipole moment: 19 6.605332e+00 -2.504760e-01 -1.640991e-02 6.610100e+00 1.678908e+01 -6.366467e-01 -4.170985e-02 1.680120e+01 > Total dipole moment: 20 6.533392e+00 -4.078058e-02 -2.021112e-02 6.533550e+00 1.660623e+01 -1.036539e-01 -5.137154e-02 1.660663e+01 > Total dipole moment: 21 6.448529e+00 1.009657e-01 -2.412617e-02 6.449365e+00 1.639053e+01 2.566294e-01 -6.132261e-02 1.639265e+01 > Total dipole moment: 22 6.367518e+00 -2.171300e-01 -2.846700e-02 6.371283e+00 1.618462e+01 -5.518896e-01 -7.235592e-02 1.619419e+01 > Total dipole moment: 23 6.323972e+00 -6.777691e-01 -1.106705e-02 6.360198e+00 1.607394e+01 -1.722718e+00 -2.812964e-02 1.616601e+01 > Total dipole moment: 24 6.564576e+00 -1.647284e-01 -1.855016e-02 6.566669e+00 1.668549e+01 -4.186978e-01 -4.714981e-02 1.669081e+01 > Total dipole moment: 25 6.230519e+00 7.763175e-01 -1.727381e-02 6.278721e+00 1.583640e+01 1.973203e+00 -4.390566e-02 1.595892e+01 > Total dipole moment: 26 6.105894e+00 -2.243784e-01 -3.610806e-02 6.110122e+00 1.551964e+01 -5.703131e-01 -9.177756e-02 1.553038e+01 > Total dipole moment: 27 6.482175e+00 -2.010208e-01 -2.075571e-02 6.485325e+00 1.647605e+01 -5.109440e-01 -5.275576e-02 1.648405e+01 > Total dipole moment: 28 6.504110e+00 -1.921225e-01 -1.891352e-02 6.506975e+00 1.653180e+01 -4.883268e-01 -4.807337e-02 1.653908e+01 > Total dipole moment: 29 6.560864e+00 -1.681013e-01 -1.844611e-02 6.563044e+00 1.667606e+01 -4.272709e-01 -4.688534e-02 1.668160e+01 > Total dipole moment: 30 6.564802e+00 -1.660579e-01 -1.834494e-02 6.566927e+00 1.668606e+01 -4.220773e-01 -4.662818e-02 1.669147e+01 > Total dipole moment: 31 5.536138e+00 -5.453505e-01 -4.422342e-02 5.563109e+00 1.407146e+01 -1.386143e+00 -1.124047e-01 1.414002e+01 > Total dipole moment: 32 5.870066e+00 -6.348142e-01 -9.630194e-03 5.904300e+00 1.492022e+01 -1.613537e+00 -2.447752e-02 1.500724e+01 > Total dipole moment: 33 5.711843e+00 7.578495e-01 -1.582008e-02 5.761921e+00 1.451806e+01 1.926262e+00 -4.021063e-02 1.464535e+01 > Total dipole moment: 34 5.216171e+00 -6.287756e-01 -4.702576e-02 5.254142e+00 1.325819e+01 -1.598188e+00 -1.195276e-01 1.335470e+01 > Total dipole moment: 35 5.223725e+00 -6.290963e-01 -4.678950e-02 5.261678e+00 1.327739e+01 -1.599004e+00 -1.189271e-01 1.337385e+01 > Total dipole moment: 36 5.608240e+00 -6.630162e-01 -7.441780e-03 5.647300e+00 1.425473e+01 -1.685219e+00 -1.891512e-02 1.435401e+01 > Total dipole moment: 37 5.615672e+00 -6.654151e-01 -6.416129e-03 5.654961e+00 1.427362e+01 -1.691317e+00 -1.630818e-02 1.437348e+01 > Total dipole moment: 38 5.464143e+00 8.621690e-01 -1.317845e-02 5.531760e+00 1.388847e+01 2.191416e+00 -3.349630e-02 1.406033e+01 > Total dipole moment: 39 5.472965e+00 8.624400e-01 -1.294803e-02 5.540515e+00 1.391089e+01 2.192104e+00 -3.291062e-02 1.408259e+01 > Total dipole moment: 40 5.921730e+00 -5.801977e-01 -4.402902e-02 5.950248e+00 1.505154e+01 -1.474716e+00 -1.119106e-01 1.512403e+01 > Total dipole moment: 41 6.227599e+00 -6.571798e-01 -7.734142e-03 6.262183e+00 1.582898e+01 -1.670385e+00 -1.965823e-02 1.591688e+01 > Total dipole moment: 42 6.093388e+00 7.474040e-01 -1.480270e-02 6.139072e+00 1.548785e+01 1.899712e+00 -3.762473e-02 1.560397e+01 > Total dipole moment: 43 7.142454e+00 -1.628370e-01 -9.407839e-03 7.144316e+00 1.815431e+01 -4.138905e-01 -2.391235e-02 1.815904e+01 > Total dipole moment: 44 7.303601e+00 -1.823612e-01 -2.439560e-02 7.305918e+00 1.856391e+01 -4.635159e-01 -6.200745e-02 1.856979e+01 > Total dipole moment: 45 7.305966e+00 -1.881059e-01 -1.586022e-02 7.308404e+00 1.856992e+01 -4.781175e-01 -4.031266e-02 1.857611e+01 > Total dipole moment: 46 5.171120e+00 -3.320642e-01 -6.092117e-02 5.182129e+00 1.314368e+01 -8.440232e-01 -1.548462e-01 1.317166e+01 > Total dipole moment: 47 5.570733e+00 -6.363987e-01 -4.717221e-02 5.607164e+00 1.415939e+01 -1.617565e+00 -1.198998e-01 1.425199e+01 > Total dipole moment: 48 5.961389e+00 -6.756337e-01 -7.249196e-03 5.999558e+00 1.515234e+01 -1.717290e+00 -1.842562e-02 1.524936e+01 > Total dipole moment: 49 5.819869e+00 8.493988e-01 -1.350086e-02 5.881542e+00 1.479263e+01 2.158957e+00 -3.431576e-02 1.494939e+01 < Electronic dipole moment: 0 1.012444e-02 -2.136713e-02 5.086683e-04 2.364989e-02 2.573377e-02 -5.430985e-02 1.292906e-03 6.011205e-02 < Electronic dipole moment: 1 2.867808e-03 -7.060394e-02 -2.386179e-03 7.070244e-02 7.289242e-03 -1.794574e-01 -6.065063e-03 1.797077e-01 < Electronic dipole moment: 2 -1.128621e-02 -2.714823e-02 -2.152523e-02 3.643817e-02 -2.868670e-02 -6.900394e-02 -5.471169e-02 9.261662e-02 < Electronic dipole moment: 3 -6.375303e-02 -4.016955e-02 -2.618465e-02 7.977266e-02 -1.620441e-01 -1.021008e-01 -6.655475e-02 2.027619e-01 < Electronic dipole moment: 4 1.319874e-01 9.655127e-02 3.772255e-02 1.678267e-01 3.354786e-01 2.454089e-01 9.588117e-02 4.265731e-01 < Electronic dipole moment: 5 8.905492e-02 5.178229e-02 2.334764e-02 1.056281e-01 2.263551e-01 1.316175e-01 5.934379e-02 2.684799e-01 < Electronic dipole moment: 6 4.348167e-02 4.104651e-02 1.987668e-02 6.301233e-02 1.105194e-01 1.043298e-01 5.052148e-02 1.601614e-01 < Electronic dipole moment: 7 8.909737e-03 -1.014310e-01 4.537098e-03 1.019226e-01 2.264630e-02 -2.578119e-01 1.153215e-02 2.590614e-01 < Electronic dipole moment: 8 -7.442852e-02 -5.440755e-02 -4.043137e-02 1.006702e-01 -1.891785e-01 -1.382902e-01 -1.027663e-01 2.558781e-01 < Electronic dipole moment: 9 4.641557e-02 -4.832491e-03 9.263954e-03 4.757708e-02 1.179766e-01 -1.228297e-02 2.354663e-02 1.209289e-01 < Electronic dipole moment: 10 -7.985263e-03 -2.041186e-02 8.450573e-03 2.349087e-02 -2.029652e-02 -5.188179e-02 2.147922e-02 5.970784e-02 < Electronic dipole moment: 11 -1.839566e-02 -9.015110e-02 -5.754646e-03 9.218859e-02 -4.675712e-02 -2.291413e-01 -1.462686e-02 2.343201e-01 < Electronic dipole moment: 12 5.125301e-03 -7.246100e-02 -3.661460e-03 7.273426e-02 1.302722e-02 -1.841775e-01 -9.306505e-03 1.848721e-01 < Electronic dipole moment: 13 4.557068e-02 -9.753758e-03 1.202172e-02 4.812842e-02 1.158291e-01 -2.479159e-02 3.055617e-02 1.223303e-01 < Electronic dipole moment: 14 7.277895e-02 3.061481e-02 2.252821e-02 8.210702e-02 1.849857e-01 7.781509e-02 5.726102e-02 2.086953e-01 < Electronic dipole moment: 15 7.471441e-02 1.951090e-02 2.126273e-02 8.009384e-02 1.899051e-01 4.959178e-02 5.404448e-02 2.035783e-01 < Electronic dipole moment: 16 -3.649947e-02 -4.335508e-02 -4.102557e-02 6.996408e-02 -9.277243e-02 -1.101976e-01 -1.042766e-01 1.778310e-01 < Electronic dipole moment: 17 -2.907005e-02 -1.740615e-01 6.988270e-03 1.766107e-01 -7.388871e-02 -4.424204e-01 1.776241e-02 4.488996e-01 < Electronic dipole moment: 18 1.241495e-01 1.238194e-01 3.546291e-02 1.788909e-01 3.155566e-01 3.147175e-01 9.013775e-02 4.546954e-01 < Electronic dipole moment: 19 5.861257e-02 -1.472977e-02 3.441911e-03 6.053302e-02 1.489783e-01 -3.743935e-02 8.748466e-03 1.538596e-01 < Electronic dipole moment: 20 -4.004792e-03 -1.624361e-02 -1.485971e-03 1.679587e-02 -1.017917e-02 -4.128713e-02 -3.776962e-03 4.269085e-02 < Electronic dipole moment: 21 -1.775410e-02 -3.978938e-02 -8.308619e-03 4.435578e-02 -4.512643e-02 -1.011345e-01 -2.111841e-02 1.127412e-01 < Electronic dipole moment: 22 -1.093260e-01 -5.735195e-02 -2.227350e-02 1.254493e-01 -2.778789e-01 -1.457741e-01 -5.661361e-02 3.188603e-01 < Electronic dipole moment: 23 -5.268897e-02 -2.445032e-02 -3.672358e-02 6.872094e-02 -1.339220e-01 -6.214652e-02 -9.334205e-02 1.746712e-01 < Electronic dipole moment: 24 -5.836966e-02 -4.818768e-02 -2.260601e-02 7.899432e-02 -1.483609e-01 -1.224809e-01 -5.745876e-02 2.007836e-01 < Electronic dipole moment: 25 -4.821013e-02 -1.252770e-01 4.792130e-03 1.343187e-01 -1.225379e-01 -3.184225e-01 1.218038e-02 3.414042e-01 < Electronic dipole moment: 26 -3.313782e-02 -5.595771e-02 -2.421864e-02 6.939685e-02 -8.422796e-02 -1.422303e-01 -6.155765e-02 1.763892e-01 < Electronic dipole moment: 27 -2.411237e-02 -1.331549e-01 3.112150e-03 1.353562e-01 -6.128755e-02 -3.384460e-01 7.910297e-03 3.440413e-01 < Electronic dipole moment: 28 6.317113e-02 7.858330e-02 3.843842e-02 1.079048e-01 1.605650e-01 1.997389e-01 9.770075e-02 2.742666e-01 < Electronic dipole moment: 29 6.735751e-02 6.660013e-02 1.940587e-02 9.669126e-02 1.712058e-01 1.692807e-01 4.932481e-02 2.457647e-01 < Electronic dipole moment: 30 3.582875e-02 3.042633e-02 1.397085e-02 4.903718e-02 9.106761e-02 7.733602e-02 3.551038e-02 1.246401e-01 < Electronic dipole moment: 31 -4.117498e-02 -2.133951e-02 6.027724e-03 4.676631e-02 -1.046564e-01 -5.423965e-02 1.532095e-02 1.188681e-01 < Electronic dipole moment: 32 -2.253725e-03 5.856071e-03 -9.138584e-03 1.108542e-02 -5.728399e-03 1.488465e-02 -2.322797e-02 2.817634e-02 < Electronic dipole moment: 33 1.399594e-02 -9.898542e-03 3.091072e-03 1.741902e-02 3.557415e-02 -2.515959e-02 7.856722e-03 4.427475e-02 < Electronic dipole moment: 34 5.079894e-03 -1.673641e-03 3.501514e-03 6.392730e-03 1.291181e-02 -4.253971e-03 8.899962e-03 1.624870e-02 < Electronic dipole moment: 35 3.916561e-03 -4.580658e-03 6.433073e-03 8.815118e-03 9.954906e-03 -1.164287e-02 1.635124e-02 2.240580e-02 < Electronic dipole moment: 36 -5.316108e-02 -5.203296e-02 -4.232214e-02 8.558442e-02 -1.351220e-01 -1.322546e-01 -1.075722e-01 2.175339e-01 < Electronic dipole moment: 37 -1.203532e-02 -3.968066e-02 -4.046023e-02 5.793474e-02 -3.059074e-02 -1.008582e-01 -1.028397e-01 1.472555e-01 < Electronic dipole moment: 38 5.628154e-03 -1.835151e-01 1.486282e-02 1.842019e-01 1.430534e-02 -4.664488e-01 3.777752e-02 4.681947e-01 < Electronic dipole moment: 39 1.633867e-01 1.396784e-01 4.260579e-02 2.191358e-01 4.152875e-01 3.550272e-01 1.082931e-01 5.569879e-01 < Electronic dipole moment: 40 8.824579e-02 -1.306315e-02 7.169237e-03 8.949505e-02 2.242985e-01 -3.320323e-02 1.822239e-02 2.274738e-01 < Electronic dipole moment: 41 2.651450e-02 -2.397557e-02 3.301377e-03 3.589911e-02 6.739316e-02 -6.093982e-02 8.391265e-03 9.124644e-02 < Electronic dipole moment: 42 2.633889e-02 -1.570803e-02 3.377912e-03 3.085270e-02 6.694679e-02 -3.992583e-02 8.585799e-03 7.841977e-02 < Electronic dipole moment: 43 -8.757755e-02 -7.428794e-02 -4.236993e-02 1.224081e-01 -2.226000e-01 -1.888211e-01 -1.076936e-01 3.111303e-01 < Electronic dipole moment: 44 -6.715432e-02 -6.559036e-02 -5.337504e-02 1.079847e-01 -1.706893e-01 -1.667141e-01 -1.356659e-01 2.744698e-01 < Electronic dipole moment: 45 -4.535644e-02 -2.065034e-01 3.535446e-03 2.114553e-01 -1.152846e-01 -5.248793e-01 8.986210e-03 5.374659e-01 < Electronic dipole moment: 46 1.101434e-01 1.111190e-01 3.100438e-02 1.595001e-01 2.799567e-01 2.824364e-01 7.880529e-02 4.054089e-01 < Electronic dipole moment: 47 -5.075378e-02 -5.711509e-02 -2.226347e-02 7.958481e-02 -1.290033e-01 -1.451721e-01 -5.658810e-02 2.022844e-01 < Electronic dipole moment: 48 3.556116e-02 -3.926405e-02 -4.576324e-03 5.317146e-02 9.038747e-02 -9.979927e-02 -1.163186e-02 1.351484e-01 < Electronic dipole moment: 49 -2.718740e-02 -3.933908e-02 -8.968246e-03 4.865334e-02 -6.910350e-02 -9.998999e-02 -2.279501e-02 1.236645e-01 > Electronic dipole moment: 0 6.597195e+00 -1.528810e-01 -4.067894e-03 6.598967e+00 1.676840e+01 -3.885849e-01 -1.033956e-02 1.677291e+01 > Electronic dipole moment: 1 6.597196e+00 -1.528811e-01 -4.067885e-03 6.598969e+00 1.676840e+01 -3.885850e-01 -1.033953e-02 1.677291e+01 > Electronic dipole moment: 2 6.597980e+00 -1.528841e-01 -4.062993e-03 6.599752e+00 1.677040e+01 -3.885928e-01 -1.032710e-02 1.677490e+01 > Electronic dipole moment: 3 6.597721e+00 -1.528939e-01 -4.071300e-03 6.599493e+00 1.676974e+01 -3.886176e-01 -1.034821e-02 1.677424e+01 > Electronic dipole moment: 4 7.529433e+00 -1.564891e-01 1.804232e-03 7.531059e+00 1.913791e+01 -3.977558e-01 4.585901e-03 1.914205e+01 > Electronic dipole moment: 5 7.699652e+00 -1.851111e-01 -1.327743e-02 7.701888e+00 1.957057e+01 -4.705057e-01 -3.374786e-02 1.957625e+01 > Electronic dipole moment: 6 7.696213e+00 -1.897117e-01 -6.421843e-03 7.698553e+00 1.956183e+01 -4.821992e-01 -1.632270e-02 1.956777e+01 > Electronic dipole moment: 7 6.597714e+00 -1.529012e-01 -4.067145e-03 6.599486e+00 1.676972e+01 -3.886363e-01 -1.033765e-02 1.677422e+01 > Electronic dipole moment: 8 6.607470e+00 -1.532355e-01 -4.028171e-03 6.609248e+00 1.679452e+01 -3.894859e-01 -1.023859e-02 1.679904e+01 > Electronic dipole moment: 9 6.593144e+00 -1.561686e-01 -4.320109e-03 6.594995e+00 1.675810e+01 -3.969410e-01 -1.098063e-02 1.676281e+01 > Electronic dipole moment: 10 6.599149e+00 -1.529411e-01 -4.085305e-03 6.600922e+00 1.677337e+01 -3.887376e-01 -1.038381e-02 1.677787e+01 > Electronic dipole moment: 11 6.599424e+00 -1.529493e-01 -4.070351e-03 6.601197e+00 1.677407e+01 -3.887585e-01 -1.034580e-02 1.677857e+01 > Electronic dipole moment: 12 6.569346e+00 -1.600318e-01 -5.235894e-03 6.571297e+00 1.669762e+01 -4.067603e-01 -1.330832e-02 1.670257e+01 > Electronic dipole moment: 13 6.506611e+00 -5.398265e-01 -2.809003e-02 6.529027e+00 1.653816e+01 -1.372102e+00 -7.139774e-02 1.659513e+01 > Electronic dipole moment: 14 6.597249e+00 -1.541292e-01 -4.145661e-03 6.599051e+00 1.676854e+01 -3.917575e-01 -1.053722e-02 1.677312e+01 > Electronic dipole moment: 15 6.598932e+00 -1.552311e-01 -4.375187e-03 6.600759e+00 1.677281e+01 -3.945583e-01 -1.112062e-02 1.677746e+01 > Electronic dipole moment: 16 6.637040e+00 -2.356366e-01 -2.287636e-03 6.641222e+00 1.686968e+01 -5.989286e-01 -5.814592e-03 1.688031e+01 > Electronic dipole moment: 17 6.723402e+00 -4.447586e-01 2.120538e-03 6.738097e+00 1.708919e+01 -1.130464e+00 5.389870e-03 1.712654e+01 > Electronic dipole moment: 18 6.602102e+00 -1.379111e-01 -3.967812e-03 6.603543e+00 1.678087e+01 -3.505352e-01 -1.008517e-02 1.678454e+01 > Electronic dipole moment: 19 6.633019e+00 -2.391405e-01 -2.265512e-03 6.637329e+00 1.685946e+01 -6.078345e-01 -5.758359e-03 1.687041e+01 > Electronic dipole moment: 20 6.561079e+00 -2.944500e-02 -6.066715e-03 6.561148e+00 1.667660e+01 -7.484174e-02 -1.542005e-02 1.667678e+01 > Electronic dipole moment: 21 6.476216e+00 1.123013e-01 -9.981766e-03 6.477198e+00 1.646090e+01 2.854416e-01 -2.537112e-02 1.646340e+01 > Electronic dipole moment: 22 6.395205e+00 -2.057944e-01 -1.432260e-02 6.398532e+00 1.625499e+01 -5.230774e-01 -3.640443e-02 1.626345e+01 > Electronic dipole moment: 23 6.351659e+00 -6.664336e-01 3.077350e-03 6.386526e+00 1.614431e+01 -1.693905e+00 7.821844e-03 1.623293e+01 > Electronic dipole moment: 24 6.592263e+00 -1.533928e-01 -4.405759e-03 6.594049e+00 1.675587e+01 -3.898857e-01 -1.119833e-02 1.676040e+01 > Electronic dipole moment: 25 6.258206e+00 7.876530e-01 -3.129410e-03 6.307579e+00 1.590678e+01 2.002015e+00 -7.954168e-03 1.603227e+01 > Electronic dipole moment: 26 6.133581e+00 -2.130428e-01 -2.196366e-02 6.137319e+00 1.559001e+01 -5.415009e-01 -5.582608e-02 1.559951e+01 > Electronic dipole moment: 27 6.509862e+00 -1.896852e-01 -6.611308e-03 6.512629e+00 1.654642e+01 -4.821318e-01 -1.680427e-02 1.655345e+01 > Electronic dipole moment: 28 6.531797e+00 -1.807869e-01 -4.769116e-03 6.534300e+00 1.660218e+01 -4.595146e-01 -1.212189e-02 1.660854e+01 > Electronic dipole moment: 29 6.588551e+00 -1.567657e-01 -4.301708e-03 6.590417e+00 1.674643e+01 -3.984587e-01 -1.093385e-02 1.675117e+01 > Electronic dipole moment: 30 6.592489e+00 -1.547224e-01 -4.200535e-03 6.594305e+00 1.675644e+01 -3.932651e-01 -1.067670e-02 1.676106e+01 > Electronic dipole moment: 31 5.563825e+00 -5.340149e-01 -3.007902e-02 5.589474e+00 1.414183e+01 -1.357331e+00 -7.645326e-02 1.420703e+01 > Electronic dipole moment: 32 5.897753e+00 -6.234786e-01 4.514207e-03 5.930618e+00 1.499060e+01 -1.584725e+00 1.147397e-02 1.507413e+01 > Electronic dipole moment: 33 5.739530e+00 7.691851e-01 -1.675676e-03 5.790842e+00 1.458843e+01 1.955074e+00 -4.259143e-03 1.471886e+01 > Electronic dipole moment: 34 5.243858e+00 -6.174400e-01 -3.288135e-02 5.280186e+00 1.332856e+01 -1.569376e+00 -8.357608e-02 1.342090e+01 > Electronic dipole moment: 35 5.251412e+00 -6.177607e-01 -3.264510e-02 5.287724e+00 1.334776e+01 -1.570191e+00 -8.297558e-02 1.344006e+01 > Electronic dipole moment: 36 5.635927e+00 -6.516806e-01 6.702621e-03 5.673482e+00 1.432510e+01 -1.656407e+00 1.703637e-02 1.442056e+01 > Electronic dipole moment: 37 5.643359e+00 -6.540795e-01 7.728273e-03 5.681142e+00 1.434399e+01 -1.662505e+00 1.964331e-02 1.444003e+01 > Electronic dipole moment: 38 5.491830e+00 8.735046e-01 9.659464e-04 5.560864e+00 1.395884e+01 2.220228e+00 2.455191e-03 1.413431e+01 > Electronic dipole moment: 39 5.500651e+00 8.737756e-01 1.196368e-03 5.569619e+00 1.398126e+01 2.220917e+00 3.040866e-03 1.415656e+01 > Electronic dipole moment: 40 5.949417e+00 -5.688621e-01 -2.988462e-02 5.976626e+00 1.512191e+01 -1.445904e+00 -7.595915e-02 1.519107e+01 > Electronic dipole moment: 41 6.255286e+00 -6.458442e-01 6.410259e-03 6.288541e+00 1.589935e+01 -1.641573e+00 1.629326e-02 1.598388e+01 > Electronic dipole moment: 42 6.121075e+00 7.587396e-01 -6.583038e-04 6.167921e+00 1.555822e+01 1.928524e+00 -1.673242e-03 1.567729e+01 > Electronic dipole moment: 43 7.170141e+00 -1.515015e-01 4.736562e-03 7.171743e+00 1.822468e+01 -3.850784e-01 1.203914e-02 1.822876e+01 > Electronic dipole moment: 44 7.331288e+00 -1.710256e-01 -1.025120e-02 7.333290e+00 1.863428e+01 -4.347037e-01 -2.605596e-02 1.863937e+01 > Electronic dipole moment: 45 7.333653e+00 -1.767703e-01 -1.715818e-03 7.335783e+00 1.864029e+01 -4.493053e-01 -4.361176e-03 1.864570e+01 > Electronic dipole moment: 46 5.198807e+00 -3.207286e-01 -4.677677e-02 5.208901e+00 1.321405e+01 -8.152110e-01 -1.188947e-01 1.323971e+01 > Electronic dipole moment: 47 5.598420e+00 -6.250632e-01 -3.302781e-02 5.633303e+00 1.422977e+01 -1.588752e+00 -8.394833e-02 1.431843e+01 > Electronic dipole moment: 48 5.989076e+00 -6.642981e-01 6.895205e-03 6.025809e+00 1.522272e+01 -1.688478e+00 1.752587e-02 1.531608e+01 > Electronic dipole moment: 49 5.847555e+00 8.607344e-01 6.435458e-04 5.910564e+00 1.486301e+01 2.187769e+00 1.635730e-03 1.502316e+01 < Transition dipole moment: 0 -> 1 -1.118444e-01 -1.561784e-01 -2.573410e-02 1.938121e-01 -2.842803e-01 -3.969660e-01 -6.540957e-02 4.926212e-01 < Transition dipole moment: 0 -> 2 3.500864e-02 6.457831e-02 1.359872e+00 1.361854e+00 8.898311e-02 1.641417e-01 3.456449e+00 3.461489e+00 < Transition dipole moment: 0 -> 3 1.620835e-01 1.345262e+00 -7.365429e-02 1.356992e+00 4.119752e-01 3.419316e+00 -1.872106e-01 3.449129e+00 < Transition dipole moment: 0 -> 4 -1.749022e-03 -9.050795e-02 -1.317183e-01 1.598263e-01 -4.445571e-03 -2.300483e-01 -3.347945e-01 4.062380e-01 < Transition dipole moment: 0 -> 5 -2.060249e-02 -1.358927e-02 -1.975793e-02 3.161497e-02 -5.236631e-02 -3.454047e-02 -5.021965e-02 8.035726e-02 < Transition dipole moment: 0 -> 6 -2.355488e-03 2.308803e-03 1.808612e-02 1.838441e-02 -5.987055e-03 5.868393e-03 4.597035e-02 4.672853e-02 < Transition dipole moment: 0 -> 7 -6.284093e-02 -5.323691e-03 1.589540e-01 1.710079e-01 -1.597258e-01 -1.353148e-02 4.040208e-01 4.346587e-01 < Transition dipole moment: 0 -> 8 -1.548297e+00 2.493868e-01 5.129108e-02 1.569092e+00 -3.935380e+00 6.338781e-01 1.303689e-01 3.988235e+00 < Transition dipole moment: 0 -> 9 5.792669e-02 2.826650e-02 6.839943e-01 6.870245e-01 1.472350e-01 7.184628e-02 1.738540e+00 1.746243e+00 < Transition dipole moment: 0 -> 10 -1.559158e-01 -6.352135e-01 2.343820e-02 6.544886e-01 -3.962984e-01 -1.614552e+00 5.957398e-02 1.663544e+00 < Transition dipole moment: 0 -> 11 4.371942e-02 1.174372e-01 -2.539840e-02 1.278592e-01 1.111237e-01 2.984957e-01 -6.455631e-02 3.249856e-01 < Transition dipole moment: 0 -> 12 -1.835135e-02 -1.988203e-02 -2.396885e-01 2.412108e-01 -4.664449e-02 -5.053510e-02 -6.092276e-01 6.130969e-01 < Transition dipole moment: 0 -> 13 1.226145e-03 3.436391e-03 -3.688926e-02 3.706926e-02 3.116549e-03 8.734437e-03 -9.376317e-02 9.422067e-02 < Transition dipole moment: 0 -> 14 -4.024922e-03 7.641114e-03 -4.159243e-03 9.585715e-03 -1.023033e-02 1.942178e-02 -1.057174e-02 2.436446e-02 < Transition dipole moment: 0 -> 15 -2.384050e-03 -1.768759e-03 2.179608e-03 3.682783e-03 -6.059652e-03 -4.495739e-03 5.540011e-03 9.360704e-03 < Transition dipole moment: 0 -> 16 7.450206e-03 -3.664228e-02 -6.123607e-01 6.135013e-01 1.893654e-02 -9.313540e-02 -1.556466e+00 1.559365e+00 < Transition dipole moment: 0 -> 17 -4.651214e-03 -6.666583e-01 4.862223e-02 6.684452e-01 -1.182221e-02 -1.694477e+00 1.235854e-01 1.699019e+00 < Transition dipole moment: 0 -> 18 4.208700e-03 6.234557e-02 1.747129e-02 6.488397e-02 1.069745e-02 1.584667e-01 4.440761e-02 1.649186e-01 < Transition dipole moment: 0 -> 19 -2.322641e-03 -2.435729e-02 -2.689451e-02 3.635913e-02 -5.903567e-03 -6.191006e-02 -6.835903e-02 9.241572e-02 < Transition dipole moment: 0 -> 20 -1.309714e-02 1.722918e-02 -1.333568e-02 2.542086e-02 -3.328961e-02 4.379221e-02 -3.389593e-02 6.461339e-02 < Transition dipole moment: 0 -> 21 4.028466e-01 6.174913e-02 1.869918e-02 4.079804e-01 1.023934e+00 1.569507e-01 4.752858e-02 1.036983e+00 < Transition dipole moment: 0 -> 22 -8.601329e-03 -2.077280e-03 -4.300465e-03 9.838290e-03 -2.186240e-02 -5.279921e-03 -1.093069e-02 2.500644e-02 < Transition dipole moment: 0 -> 23 1.363854e-02 -1.117716e-03 2.597930e-04 1.368673e-02 3.466572e-02 -2.840951e-03 6.603281e-04 3.478820e-02 < Transition dipole moment: 0 -> 24 -2.478471e-03 5.419958e-03 1.717469e-02 1.817935e-02 -6.299647e-03 1.377616e-02 4.365371e-02 4.620730e-02 < Transition dipole moment: 0 -> 25 -1.105736e-03 1.531997e-02 -3.839056e-02 4.134923e-02 -2.810501e-03 3.893948e-02 -9.757908e-02 1.050993e-01 < Transition dipole moment: 0 -> 26 -1.993180e-03 6.246820e-04 2.615843e-03 3.347481e-03 -5.066159e-03 1.587784e-03 6.648811e-03 8.508449e-03 < Transition dipole moment: 0 -> 27 3.354249e-03 4.601006e-02 -1.493655e-01 1.563273e-01 8.525652e-03 1.169459e-01 -3.796494e-01 3.973445e-01 < Transition dipole moment: 0 -> 28 -1.924436e-02 8.941509e-02 7.431029e-01 7.487105e-01 -4.891429e-02 2.272705e-01 1.888780e+00 1.903033e+00 < Transition dipole moment: 0 -> 29 -9.485346e-02 6.244805e-01 -8.089179e-02 6.368019e-01 -2.410935e-01 1.587272e+00 -2.056065e-01 1.618589e+00 < Transition dipole moment: 0 -> 30 1.234456e-01 3.129465e-01 1.489131e-02 3.367433e-01 3.137674e-01 7.954308e-01 3.784994e-02 8.559163e-01 < Transition dipole moment: 0 -> 31 4.299735e-02 1.243232e-01 6.373826e-02 1.461766e-01 1.092884e-01 3.159982e-01 1.620065e-01 3.715440e-01 < Transition dipole moment: 0 -> 32 1.073663e-02 -3.119279e-03 1.969313e-02 2.264563e-02 2.728979e-02 -7.928418e-03 5.005496e-02 5.755946e-02 < Transition dipole moment: 0 -> 33 -5.049212e-03 -4.498664e-02 1.043535e-01 1.137495e-01 -1.283382e-02 -1.143447e-01 2.652403e-01 2.891225e-01 < Transition dipole moment: 0 -> 34 3.305217e-02 3.172199e-01 -1.388295e-01 3.478427e-01 8.401024e-02 8.062927e-01 -3.528695e-01 8.841281e-01 < Transition dipole moment: 0 -> 35 -1.494908e-02 -1.471995e-01 -2.666062e-01 3.049099e-01 -3.799678e-02 -3.741440e-01 -6.776454e-01 7.750037e-01 < Transition dipole moment: 0 -> 36 3.954567e-02 4.870303e-04 1.030319e-03 3.956209e-02 1.005151e-01 1.237908e-03 2.618810e-03 1.005568e-01 < Transition dipole moment: 0 -> 37 2.760136e-02 4.405296e-04 5.786873e-03 2.820491e-02 7.015567e-02 1.119715e-03 1.470877e-02 7.168974e-02 < Transition dipole moment: 0 -> 38 5.694093e-02 1.267048e-03 6.591126e-04 5.695884e-02 1.447294e-01 3.220516e-03 1.675298e-03 1.447750e-01 < Transition dipole moment: 0 -> 39 1.083132e+00 -2.032955e-02 -2.610359e-03 1.083326e+00 2.753049e+00 -5.167256e-02 -6.634871e-03 2.753542e+00 < Transition dipole moment: 0 -> 40 2.792473e-02 3.658863e-04 7.821329e-03 2.900169e-02 7.097761e-02 9.299904e-04 1.987984e-02 7.371495e-02 < Transition dipole moment: 0 -> 41 1.032320e-03 4.708500e-03 2.592559e-03 5.473300e-03 2.623897e-03 1.196782e-02 6.589628e-03 1.391174e-02 < Transition dipole moment: 0 -> 42 8.032183e-02 -5.645468e-03 3.350375e-04 8.052068e-02 2.041578e-01 -1.434935e-02 8.515807e-04 2.046632e-01 < Transition dipole moment: 0 -> 43 1.040201e+00 -1.199663e-02 2.954886e-03 1.040274e+00 2.643928e+00 -3.049241e-02 7.510573e-03 2.644114e+00 < Transition dipole moment: 0 -> 44 -3.749651e-02 -1.814612e-02 -2.385025e-01 2.421130e-01 -9.530663e-02 -4.612285e-02 -6.062130e-01 6.153901e-01 < Transition dipole moment: 0 -> 45 -1.547467e-01 -2.241018e-01 1.376219e-02 2.726858e-01 -3.933270e-01 -5.696100e-01 3.498001e-02 6.930983e-01 < Transition dipole moment: 0 -> 46 3.804169e-02 4.191453e-03 4.178408e-03 3.849932e-02 9.669236e-02 1.065361e-02 1.062046e-02 9.785553e-02 < Transition dipole moment: 0 -> 47 -7.926593e-01 3.568011e-02 4.913767e-03 7.934771e-01 -2.014739e+00 9.068981e-02 1.248955e-02 2.016818e+00 < Transition dipole moment: 0 -> 48 2.401292e-03 -4.424909e-03 -6.948841e-03 8.580933e-03 6.103476e-03 -1.124700e-02 -1.766220e-02 2.181056e-02 < Transition dipole moment: 0 -> 49 -1.126068e-03 5.031786e-03 -3.464105e-03 6.211837e-03 -2.862181e-03 1.278953e-02 -8.804879e-03 1.578892e-02 > Transition dipole moment: 0 -> 1 -1.439809e-03 1.999898e-05 -3.105492e-06 1.439951e-03 -3.659630e-03 5.083233e-05 -7.893375e-06 3.659991e-03 > Transition dipole moment: 0 -> 2 -3.333316e-02 4.193204e-04 -3.371033e-04 3.333750e-02 -8.472446e-02 1.065806e-03 -8.568314e-04 8.473550e-02 > Transition dipole moment: 0 -> 3 -1.078189e-02 -7.811557e-05 -3.193556e-03 1.124517e-02 -2.740482e-02 -1.985500e-04 -8.117212e-03 2.858239e-02 > Transition dipole moment: 0 -> 4 -1.152947e+00 1.628560e-02 -6.981784e-03 1.153083e+00 -2.930500e+00 4.139388e-02 -1.774593e-02 2.930846e+00 > Transition dipole moment: 0 -> 5 6.363880e-02 -8.148394e-02 -1.501098e-01 1.822704e-01 1.617537e-01 -2.071116e-01 -3.815412e-01 4.632852e-01 > Transition dipole moment: 0 -> 6 6.578582e-02 -1.568865e-01 7.157440e-02 1.845645e-01 1.672109e-01 -3.987659e-01 1.819240e-01 4.691163e-01 > Transition dipole moment: 0 -> 7 -2.956963e-02 6.307540e-04 -1.699088e-03 2.962512e-02 -7.515853e-02 1.603217e-03 -4.318652e-03 7.529957e-02 > Transition dipole moment: 0 -> 8 -1.296246e-01 2.521708e-04 6.504970e-04 1.296265e-01 -3.294730e-01 6.409544e-04 1.653399e-03 3.294777e-01 > Transition dipole moment: 0 -> 9 6.505510e-02 -1.206462e-04 -9.157868e-04 6.506165e-02 1.653536e-01 -3.066521e-04 -2.327698e-03 1.653703e-01 > Transition dipole moment: 0 -> 10 1.338964e-03 -1.439350e-03 -8.392913e-03 8.620066e-03 3.403307e-03 -3.658463e-03 -2.133266e-02 2.191003e-02 > Transition dipole moment: 0 -> 11 6.074786e-03 -6.116503e-03 2.191311e-03 8.894745e-03 1.544057e-02 -1.554660e-02 5.569759e-03 2.260819e-02 > Transition dipole moment: 0 -> 12 -1.130138e-03 -2.474187e-03 -3.733531e-02 3.743427e-02 -2.872524e-03 -6.288757e-03 -9.489692e-02 9.514844e-02 > Transition dipole moment: 0 -> 13 1.558012e-01 6.442948e-01 -2.876171e-02 6.634885e-01 3.960073e-01 1.637634e+00 -7.310498e-02 1.686420e+00 > Transition dipole moment: 0 -> 14 2.832263e-03 4.173370e-02 -7.684684e-03 4.252972e-02 7.198895e-03 1.060765e-01 -1.953252e-02 1.080998e-01 > Transition dipole moment: 0 -> 15 -1.006747e-02 9.920846e-02 -1.325919e-03 9.972678e-02 -2.558897e-02 2.521628e-01 -3.370152e-03 2.534803e-01 > Transition dipole moment: 0 -> 16 2.929000e-02 -2.450142e-02 1.185030e-01 1.245038e-01 7.444777e-02 -6.227640e-02 3.012047e-01 3.164570e-01 > Transition dipole moment: 0 -> 17 -4.107450e-02 1.438108e-02 2.209773e-01 2.252219e-01 -1.044010e-01 3.655306e-02 5.616684e-01 5.724571e-01 > Transition dipole moment: 0 -> 18 6.554184e-02 -5.910528e-02 4.235363e-02 9.789279e-02 1.665908e-01 -1.502307e-01 1.076522e-01 2.488187e-01 > Transition dipole moment: 0 -> 19 3.422265e-02 -4.024394e-02 1.092497e-01 1.213518e-01 8.698532e-02 -1.022899e-01 2.776850e-01 3.084455e-01 > Transition dipole moment: 0 -> 20 -1.153629e-01 1.411392e-01 3.966141e-02 1.865527e-01 -2.932234e-01 3.587402e-01 1.008093e-01 4.741697e-01 > Transition dipole moment: 0 -> 21 -1.728221e-01 2.349992e-01 5.079480e-03 2.917498e-01 -4.392701e-01 5.973086e-01 1.291075e-02 7.415541e-01 > Transition dipole moment: 0 -> 22 3.938412e-01 -6.419467e-02 -6.847755e-03 3.990974e-01 1.001045e+00 -1.631666e-01 -1.740526e-02 1.014405e+00 > Transition dipole moment: 0 -> 23 -9.025817e-03 2.720293e-05 1.468038e-01 1.470810e-01 -2.294134e-02 6.914298e-05 3.731382e-01 3.738428e-01 > Transition dipole moment: 0 -> 24 1.533849e-02 -1.199535e-03 -2.080836e-02 2.587849e-02 3.898655e-02 -3.048913e-03 -5.288959e-02 6.577656e-02 > Transition dipole moment: 0 -> 25 4.836417e-02 -7.802063e-02 -6.971113e-03 9.205927e-02 1.229295e-01 -1.983087e-01 -1.771880e-02 2.339914e-01 > Transition dipole moment: 0 -> 26 2.330147e-01 -1.046934e-01 -7.961779e-03 2.555777e-01 5.922644e-01 -2.661042e-01 -2.023683e-02 6.496138e-01 > Transition dipole moment: 0 -> 27 7.492792e-02 1.657779e-02 1.294554e-03 7.675084e-02 1.904478e-01 4.213656e-02 3.290430e-03 1.950812e-01 > Transition dipole moment: 0 -> 28 3.399426e-03 -3.129108e-03 -8.595582e-02 8.607991e-02 8.640480e-03 -7.953401e-03 -2.184780e-01 2.187934e-01 > Transition dipole moment: 0 -> 29 2.114930e-02 3.305312e-03 7.285439e-03 2.261185e-02 5.375617e-02 8.401266e-03 1.851774e-02 5.747359e-02 > Transition dipole moment: 0 -> 30 1.292314e-02 -4.585300e-04 -1.662054e-02 2.105849e-02 3.284734e-02 -1.165467e-03 -4.224520e-02 5.352535e-02 > Transition dipole moment: 0 -> 31 2.988735e-01 -7.171521e-03 4.758208e-03 2.989974e-01 7.596608e-01 -1.822819e-02 1.209416e-02 7.599757e-01 > Transition dipole moment: 0 -> 32 -5.627068e-03 -2.643791e-04 8.265145e-02 8.284320e-02 -1.430258e-02 -6.719848e-04 2.100791e-01 2.105664e-01 > Transition dipole moment: 0 -> 33 8.894100e-02 -6.707057e-02 -1.685308e-03 1.114083e-01 2.260655e-01 -1.704764e-01 -4.283625e-03 2.831716e-01 > Transition dipole moment: 0 -> 34 -8.096249e-05 4.761609e-03 -1.220202e-01 1.221131e-01 -2.057862e-04 1.210281e-02 -3.101444e-01 3.103805e-01 > Transition dipole moment: 0 -> 35 1.885624e-02 3.624337e-02 2.201199e-02 4.640762e-02 4.792779e-02 9.212148e-02 5.594891e-02 1.179564e-01 > Transition dipole moment: 0 -> 36 -6.667015e-02 -2.833227e-02 4.686303e-03 7.259192e-02 -1.694586e-01 -7.201347e-02 1.191140e-02 1.845103e-01 > Transition dipole moment: 0 -> 37 1.812408e-02 7.064825e-03 1.406022e-02 2.400174e-02 4.606682e-02 1.795700e-02 3.573752e-02 6.100636e-02 > Transition dipole moment: 0 -> 38 6.291376e-03 -3.341617e-03 4.855848e-04 7.140281e-03 1.599109e-02 -8.493545e-03 1.234234e-03 1.814879e-02 > Transition dipole moment: 0 -> 39 -2.980923e-02 1.956097e-02 4.580206e-04 3.565714e-02 -7.576751e-02 4.971904e-02 1.164172e-03 9.063142e-02 > Transition dipole moment: 0 -> 40 -6.359486e-01 -5.155845e-02 6.506935e-03 6.380684e-01 -1.616421e+00 -1.310485e-01 1.653898e-02 1.621808e+00 > Transition dipole moment: 0 -> 41 1.730292e-02 8.862506e-04 -1.939157e-01 1.946881e-01 4.397964e-02 2.252625e-03 -4.928846e-01 4.948480e-01 > Transition dipole moment: 0 -> 42 -2.928318e-01 2.812706e-01 1.204926e-03 4.060358e-01 -7.443044e-01 7.149186e-01 3.062616e-03 1.032040e+00 > Transition dipole moment: 0 -> 43 4.110646e-01 -1.200120e-02 -3.944208e-03 4.112586e-01 1.044822e+00 -3.050401e-02 -1.002518e-02 1.045315e+00 > Transition dipole moment: 0 -> 44 -3.611821e-03 2.356213e-02 1.540597e-01 1.558930e-01 -9.180336e-03 5.988898e-02 3.915809e-01 3.962405e-01 > Transition dipole moment: 0 -> 45 -1.218145e-02 1.532108e-01 -3.510608e-02 1.576527e-01 -3.096216e-02 3.894232e-01 -8.923079e-02 4.007134e-01 > Transition dipole moment: 0 -> 46 1.342253e-02 1.545762e-02 5.063457e-01 5.067594e-01 3.411668e-02 3.928937e-02 1.287003e+00 1.288054e+00 > Transition dipole moment: 0 -> 47 -4.212823e-01 -4.524982e-02 2.423036e-03 4.237124e-01 -1.070793e+00 -1.150136e-01 6.158746e-03 1.076970e+00 > Transition dipole moment: 0 -> 48 1.128239e-02 8.142052e-04 -1.454683e-01 1.459075e-01 2.867698e-02 2.069504e-03 -3.697437e-01 3.708598e-01 > Transition dipole moment: 0 -> 49 -1.437808e-01 2.066169e-01 -1.254135e-03 2.517242e-01 -3.654545e-01 5.251679e-01 -3.187693e-03 6.398191e-01 < Mulliken charge: 3 0 C 4.000000e+00 -1.533023e-01 < Mulliken charge: 3 1 C 4.000000e+00 -2.723753e-02 < Mulliken charge: 3 2 H 1.000000e+00 -5.589606e-02 < Mulliken charge: 3 3 H 1.000000e+00 3.053823e-02 < Mulliken charge: 3 4 H 1.000000e+00 6.428706e-02 < Mulliken charge: 3 5 H 1.000000e+00 1.309622e-01 < Mulliken charge: 3 6 H 1.000000e+00 8.314724e-02 < Mulliken charge: 3 7 H 1.000000e+00 -7.249882e-02 < < Mulliken charge: 20 0 C 4.000000e+00 -3.360425e-02 < Mulliken charge: 20 1 C 4.000000e+00 -1.645173e-01 < Mulliken charge: 20 2 H 1.000000e+00 -3.174176e-02 < Mulliken charge: 20 3 H 1.000000e+00 9.266745e-02 < Mulliken charge: 20 4 H 1.000000e+00 8.303053e-02 < Mulliken charge: 20 5 H 1.000000e+00 6.495705e-02 < Mulliken charge: 20 6 H 1.000000e+00 6.650413e-02 < Mulliken charge: 20 7 H 1.000000e+00 -7.729582e-02 > Mulliken charge: 3 0 C 4.000000e+00 -5.627553e-01 > Mulliken charge: 3 1 C 4.000000e+00 3.341076e+00 > Mulliken charge: 3 2 H 1.000000e+00 1.000000e+00 > Mulliken charge: 3 3 H 1.000000e+00 9.999943e-01 > Mulliken charge: 3 4 H 1.000000e+00 9.999951e-01 > Mulliken charge: 3 5 H 1.000000e+00 1.000000e+00 > Mulliken charge: 3 6 H 1.000000e+00 1.000000e+00 > Mulliken charge: 3 7 H 1.000000e+00 1.000000e+00 > > Mulliken charge: 20 0 C 4.000000e+00 -5.577423e-01 > Mulliken charge: 20 1 C 4.000000e+00 3.549293e+00 > Mulliken charge: 20 2 H 1.000000e+00 8.939273e-01 > Mulliken charge: 20 3 H 1.000000e+00 8.899236e-01 > Mulliken charge: 20 4 H 1.000000e+00 8.285948e-01 > Mulliken charge: 20 5 H 1.000000e+00 9.998983e-01 > Mulliken charge: 20 6 H 1.000000e+00 9.999794e-01 > Mulliken charge: 20 7 H 1.000000e+00 9.999999e-01 < Unpaired electron population: 3 0 C 1.004204e+00 < Unpaired electron population: 3 1 C 1.265832e+00 < Unpaired electron population: 3 2 H 2.440941e-01 < Unpaired electron population: 3 3 H 3.361990e-01 < Unpaired electron population: 3 4 H 2.099696e-01 < Unpaired electron population: 3 5 H 3.263558e-01 < Unpaired electron population: 3 6 H 4.841367e-01 < Unpaired electron population: 3 7 H 2.469540e-01 < < Unpaired electron population: 20 0 C 7.356056e-01 < Unpaired electron population: 20 1 C 5.615854e-01 < Unpaired electron population: 20 2 H 2.741914e-01 < Unpaired electron population: 20 3 H 1.371743e-01 < Unpaired electron population: 20 4 H 1.535948e-01 < Unpaired electron population: 20 5 H 1.006008e-01 < Unpaired electron population: 20 6 H 1.013331e-01 < Unpaired electron population: 20 7 H 2.323780e-01 > Unpaired electron population: 3 0 C 1.465066e+00 > Unpaired electron population: 3 1 C 8.882779e-01 > Unpaired electron population: 3 2 H 2.737197e-10 > Unpaired electron population: 3 3 H 7.849384e-06 > Unpaired electron population: 3 4 H 6.759342e-06 > Unpaired electron population: 3 5 H 0.000000e+00 > Unpaired electron population: 3 6 H 0.000000e+00 > Unpaired electron population: 3 7 H 0.000000e+00 > > Unpaired electron population: 20 0 C 1.271043e+00 > Unpaired electron population: 20 1 C 5.571204e-01 > Unpaired electron population: 20 2 H 1.844414e-01 > Unpaired electron population: 20 3 H 1.863855e-01 > Unpaired electron population: 20 4 H 2.808423e-01 > Unpaired electron population: 20 5 H 1.846561e-04 > Unpaired electron population: 20 6 H 3.413860e-05 > Unpaired electron population: 20 7 H 1.856198e-07 --------------------------------------------------- ---------- Test of PM3/CIS-singlet --------- ---------- With Davidson for the CIS --------- --------------------------------------------------- >>> CH4 <<< MPI processes: 1 MKL_NUM_THREADS:1 OMP_NUM_THREADS:1 command: ../src/molds < ch4_pm3_davidsonCIS_singlet.in > temp.dat command: diff ch4_pm3_davidsonCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < < < < PM3-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.108464e+00 -3.016308e+01 < Energy of MO: 1 occ -5.120541e-01 -1.393381e+01 < Energy of MO: 2 occ -5.040072e-01 -1.371484e+01 < Energy of MO: 3 occ -4.950494e-01 -1.347109e+01 < Energy of MO: 4 unocc 1.586576e-01 4.317327e+00 < Energy of MO: 5 unocc 1.671379e-01 4.548089e+00 < Energy of MO: 6 unocc 1.714483e-01 4.665382e+00 < Energy of MO: 7 unocc 1.754100e-01 4.773187e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -6.632910e+00 -1.804921e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 7.590546e+00 2.065509e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): 3.257989e-03 -8.196636e-03 -6.853238e-02 6.909765e-02 8.280984e-03 -2.083378e-02 -1.741920e-01 1.756288e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 3.257989e-03 -8.195696e-03 -1.625462e-01 1.627853e-01 8.280984e-03 -2.083139e-02 -4.131514e-01 4.137591e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: 3.552714e-15 -9.401387e-07 9.401387e-02 9.401387e-02 9.030099e-15 -2.389595e-06 2.389595e-01 2.389595e-01 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.070939e-01 < Mulliken charge(SCF): 0 1 H 1.000000e+00 2.721055e-02 < Mulliken charge(SCF): 0 2 H 1.000000e+00 2.094795e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 3.244126e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 2.649410e-02 < < ********** DONE: PM3-SCF ********** < < < ********** START: PM3-CIS ********** < ----------- START: Calculation of the CIS matrix ----------- < ----------- DONE: Calculation of the CIS matrix ----------- < < ====== START: Davidson-CIS ===== < Davidson iter=0 < < Davidson iter=1 < < Davidson iter=2 < < Davidson iter=3 < < < < Davidson for PM3-CIS met convergence criterion(^^b < < < ====== DONE: Davidson-CIS ===== < < < | i-th | e[a.u.] | e[eV] | dominant eigenvector coefficients (occ. -> vir.) | < Excitation energies: 1 2.913751e-01 7.928783e+00 -6.180865e-01 (3 -> 5) < Excitation energies: 2 3.119333e-01 8.488205e+00 -8.064884e-01 (3 -> 4) < Excitation energies: 3 3.179904e-01 8.653029e+00 7.959224e-01 (2 -> 4) < Excitation energies: 4 3.230216e-01 8.789935e+00 -8.534780e-01 (1 -> 4) < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total dipole moment: 0 3.257989e-03 -8.196636e-03 -6.853238e-02 6.909765e-02 8.280984e-03 -2.083378e-02 -1.741920e-01 1.756288e-01 < Total dipole moment: 1 -1.413817e-02 1.958150e-02 -7.351000e-02 7.737599e-02 -3.593566e-02 4.977122e-02 -1.868438e-01 1.966702e-01 < Total dipole moment: 2 -2.153516e-01 4.519035e-02 -4.095794e-01 4.649449e-01 -5.473693e-01 1.148624e-01 -1.041047e+00 1.181772e+00 < Total dipole moment: 3 4.980394e-01 -1.696974e-01 -1.088040e-01 5.372883e-01 1.265890e+00 -4.313278e-01 -2.765523e-01 1.365651e+00 < Total dipole moment: 4 -2.147200e-01 1.628293e-03 7.871369e-02 2.286989e-01 -5.457640e-01 4.138710e-03 2.000703e-01 5.812947e-01 < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic dipole moment: 0 3.257989e-03 -8.195696e-03 -1.625462e-01 1.627853e-01 8.280984e-03 -2.083139e-02 -4.131514e-01 4.137591e-01 < Electronic dipole moment: 1 -1.413817e-02 1.958244e-02 -1.675239e-01 1.692560e-01 -3.593566e-02 4.977361e-02 -4.258033e-01 4.302060e-01 < Electronic dipole moment: 2 -2.153516e-01 4.519129e-02 -5.035933e-01 5.495678e-01 -5.473693e-01 1.148648e-01 -1.280007e+00 1.396862e+00 < Electronic dipole moment: 3 4.980394e-01 -1.696964e-01 -2.028179e-01 5.638929e-01 1.265890e+00 -4.313254e-01 -5.155117e-01 1.433273e+00 < Electronic dipole moment: 4 -2.147200e-01 1.629234e-03 -1.530018e-02 2.152706e-01 -5.457640e-01 4.141100e-03 -3.888919e-02 5.471634e-01 < < | from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Transition dipole moment: 0 -> 1 9.631903e-03 -6.368507e-03 1.012227e-01 1.018792e-01 2.448186e-02 -1.618713e-02 2.572826e-01 2.589512e-01 < Transition dipole moment: 0 -> 2 2.335171e-01 -8.610199e-01 -7.636609e-01 1.174335e+00 5.935414e-01 -2.188495e+00 -1.941033e+00 2.984863e+00 < Transition dipole moment: 0 -> 3 1.192594e+00 3.245526e-01 5.684314e-03 1.235980e+00 3.031271e+00 8.249305e-01 1.444809e-02 3.141548e+00 < Transition dipole moment: 0 -> 4 -2.256340e-01 8.233474e-01 -9.739749e-01 1.295160e+00 -5.735046e-01 2.092741e+00 -2.475598e+00 3.291968e+00 < < < ********** DONE: PM3-CIS ********** < < > Error in pm3::Pm3::DoSCF: SCF did not met convergence criterion. maxIterationsSCF=50 > > key value pairs: > backtrace: > ../src/molds(+0x2a18f) [0x5583f416518f] > ../src/molds(+0x2a302) [0x5583f4165302] > ../src/molds(+0x1edc5) [0x5583f4159dc5] > ../src/molds(+0xf2e3f) [0x5583f422de3f] > ../src/molds(+0xf3628) [0x5583f422e628] > ../src/molds(+0x29292) [0x5583f4164292] > /lib/x86_64-linux-gnu/libc.so.6(__libc_start_main+0xea) [0x7f71b238ed0a] > ../src/molds(+0x2939a) [0x5583f416439a] < >>>>> The MolDS finished normally! <<<<< > >>>>> The MolDS finished abnormally.............. <<<<< MPI processes: 1 MKL_NUM_THREADS:2 OMP_NUM_THREADS:2 command: ../src/molds < ch4_pm3_davidsonCIS_singlet.in > temp.dat command: diff ch4_pm3_davidsonCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < < < < PM3-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.108464e+00 -3.016308e+01 < Energy of MO: 1 occ -5.120541e-01 -1.393381e+01 < Energy of MO: 2 occ -5.040072e-01 -1.371484e+01 < Energy of MO: 3 occ -4.950494e-01 -1.347109e+01 < Energy of MO: 4 unocc 1.586576e-01 4.317327e+00 < Energy of MO: 5 unocc 1.671379e-01 4.548089e+00 < Energy of MO: 6 unocc 1.714483e-01 4.665382e+00 < Energy of MO: 7 unocc 1.754100e-01 4.773187e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -6.632910e+00 -1.804921e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 7.590546e+00 2.065509e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): 3.257989e-03 -8.196636e-03 -6.853238e-02 6.909765e-02 8.280984e-03 -2.083378e-02 -1.741920e-01 1.756288e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 3.257989e-03 -8.195696e-03 -1.625462e-01 1.627853e-01 8.280984e-03 -2.083139e-02 -4.131514e-01 4.137591e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: 3.552714e-15 -9.401387e-07 9.401387e-02 9.401387e-02 9.030099e-15 -2.389595e-06 2.389595e-01 2.389595e-01 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.070939e-01 < Mulliken charge(SCF): 0 1 H 1.000000e+00 2.721055e-02 < Mulliken charge(SCF): 0 2 H 1.000000e+00 2.094795e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 3.244126e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 2.649410e-02 < < ********** DONE: PM3-SCF ********** < < < ********** START: PM3-CIS ********** < ----------- START: Calculation of the CIS matrix ----------- < ----------- DONE: Calculation of the CIS matrix ----------- < < ====== START: Davidson-CIS ===== < Davidson iter=0 < < Davidson iter=1 < < Davidson iter=2 < < Davidson iter=3 < < < < Davidson for PM3-CIS met convergence criterion(^^b < < < ====== DONE: Davidson-CIS ===== < < < | i-th | e[a.u.] | e[eV] | dominant eigenvector coefficients (occ. -> vir.) | < Excitation energies: 1 2.913751e-01 7.928783e+00 -6.180865e-01 (3 -> 5) < Excitation energies: 2 3.119333e-01 8.488205e+00 -8.064884e-01 (3 -> 4) < Excitation energies: 3 3.179904e-01 8.653029e+00 7.959224e-01 (2 -> 4) < Excitation energies: 4 3.230216e-01 8.789935e+00 -8.534780e-01 (1 -> 4) < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total dipole moment: 0 3.257989e-03 -8.196636e-03 -6.853238e-02 6.909765e-02 8.280984e-03 -2.083378e-02 -1.741920e-01 1.756288e-01 < Total dipole moment: 1 -1.413817e-02 1.958150e-02 -7.351000e-02 7.737599e-02 -3.593566e-02 4.977122e-02 -1.868438e-01 1.966702e-01 < Total dipole moment: 2 -2.153516e-01 4.519035e-02 -4.095794e-01 4.649449e-01 -5.473693e-01 1.148624e-01 -1.041047e+00 1.181772e+00 < Total dipole moment: 3 4.980394e-01 -1.696974e-01 -1.088040e-01 5.372883e-01 1.265890e+00 -4.313278e-01 -2.765523e-01 1.365651e+00 < Total dipole moment: 4 -2.147200e-01 1.628293e-03 7.871369e-02 2.286989e-01 -5.457640e-01 4.138710e-03 2.000703e-01 5.812947e-01 < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic dipole moment: 0 3.257989e-03 -8.195696e-03 -1.625462e-01 1.627853e-01 8.280984e-03 -2.083139e-02 -4.131514e-01 4.137591e-01 < Electronic dipole moment: 1 -1.413817e-02 1.958244e-02 -1.675239e-01 1.692560e-01 -3.593566e-02 4.977361e-02 -4.258033e-01 4.302060e-01 < Electronic dipole moment: 2 -2.153516e-01 4.519129e-02 -5.035933e-01 5.495678e-01 -5.473693e-01 1.148648e-01 -1.280007e+00 1.396862e+00 < Electronic dipole moment: 3 4.980394e-01 -1.696964e-01 -2.028179e-01 5.638929e-01 1.265890e+00 -4.313254e-01 -5.155117e-01 1.433273e+00 < Electronic dipole moment: 4 -2.147200e-01 1.629234e-03 -1.530018e-02 2.152706e-01 -5.457640e-01 4.141100e-03 -3.888919e-02 5.471634e-01 < < | from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Transition dipole moment: 0 -> 1 9.631903e-03 -6.368507e-03 1.012227e-01 1.018792e-01 2.448186e-02 -1.618713e-02 2.572826e-01 2.589512e-01 < Transition dipole moment: 0 -> 2 2.335171e-01 -8.610199e-01 -7.636609e-01 1.174335e+00 5.935414e-01 -2.188495e+00 -1.941033e+00 2.984863e+00 < Transition dipole moment: 0 -> 3 1.192594e+00 3.245526e-01 5.684314e-03 1.235980e+00 3.031271e+00 8.249305e-01 1.444809e-02 3.141548e+00 < Transition dipole moment: 0 -> 4 -2.256340e-01 8.233474e-01 -9.739749e-01 1.295160e+00 -5.735046e-01 2.092741e+00 -2.475598e+00 3.291968e+00 < < < ********** DONE: PM3-CIS ********** < < > Error in pm3::Pm3::DoSCF: SCF did not met convergence criterion. maxIterationsSCF=50 > > key value pairs: > backtrace: > ../src/molds(+0x2a18f) [0x55b8d1efd18f] > ../src/molds(+0x2a302) [0x55b8d1efd302] > ../src/molds(+0x1edc5) [0x55b8d1ef1dc5] > ../src/molds(+0xf2e3f) [0x55b8d1fc5e3f] > ../src/molds(+0xf3628) [0x55b8d1fc6628] > ../src/molds(+0x29292) [0x55b8d1efc292] > /lib/x86_64-linux-gnu/libc.so.6(__libc_start_main+0xea) [0x7f5e4435ed0a] > ../src/molds(+0x2939a) [0x55b8d1efc39a] < >>>>> The MolDS finished normally! <<<<< > >>>>> The MolDS finished abnormally.............. <<<<< MPI processes: 2 MKL_NUM_THREADS:4 OMP_NUM_THREADS:2 command: mpirun -np 2 ../src/molds ch4_pm3_davidsonCIS_singlet.in > temp.dat command: diff ch4_pm3_davidsonCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < < < < PM3-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.108464e+00 -3.016308e+01 < Energy of MO: 1 occ -5.120541e-01 -1.393381e+01 < Energy of MO: 2 occ -5.040072e-01 -1.371484e+01 < Energy of MO: 3 occ -4.950494e-01 -1.347109e+01 < Energy of MO: 4 unocc 1.586576e-01 4.317327e+00 < Energy of MO: 5 unocc 1.671379e-01 4.548089e+00 < Energy of MO: 6 unocc 1.714483e-01 4.665382e+00 < Energy of MO: 7 unocc 1.754100e-01 4.773187e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -6.632910e+00 -1.804921e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 7.590546e+00 2.065509e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): 3.257989e-03 -8.196636e-03 -6.853238e-02 6.909765e-02 8.280984e-03 -2.083378e-02 -1.741920e-01 1.756288e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 3.257989e-03 -8.195696e-03 -1.625462e-01 1.627853e-01 8.280984e-03 -2.083139e-02 -4.131514e-01 4.137591e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: 3.552714e-15 -9.401387e-07 9.401387e-02 9.401387e-02 9.030099e-15 -2.389595e-06 2.389595e-01 2.389595e-01 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.070939e-01 < Mulliken charge(SCF): 0 1 H 1.000000e+00 2.721055e-02 < Mulliken charge(SCF): 0 2 H 1.000000e+00 2.094795e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 3.244126e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 2.649410e-02 < < ********** DONE: PM3-SCF ********** < < < ********** START: PM3-CIS ********** < ----------- START: Calculation of the CIS matrix ----------- < ----------- DONE: Calculation of the CIS matrix ----------- < < ====== START: Davidson-CIS ===== < Davidson iter=0 < < Davidson iter=1 < < Davidson iter=2 < < Davidson iter=3 < < < < Davidson for PM3-CIS met convergence criterion(^^b < < < ====== DONE: Davidson-CIS ===== < < < | i-th | e[a.u.] | e[eV] | dominant eigenvector coefficients (occ. -> vir.) | < Excitation energies: 1 2.913751e-01 7.928783e+00 -6.180865e-01 (3 -> 5) < Excitation energies: 2 3.119333e-01 8.488205e+00 -8.064884e-01 (3 -> 4) < Excitation energies: 3 3.179904e-01 8.653029e+00 7.959224e-01 (2 -> 4) < Excitation energies: 4 3.230216e-01 8.789935e+00 -8.534780e-01 (1 -> 4) < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total dipole moment: 0 3.257989e-03 -8.196636e-03 -6.853238e-02 6.909765e-02 8.280984e-03 -2.083378e-02 -1.741920e-01 1.756288e-01 < Total dipole moment: 1 -1.413817e-02 1.958150e-02 -7.351000e-02 7.737599e-02 -3.593566e-02 4.977122e-02 -1.868438e-01 1.966702e-01 < Total dipole moment: 2 -2.153516e-01 4.519035e-02 -4.095794e-01 4.649449e-01 -5.473693e-01 1.148624e-01 -1.041047e+00 1.181772e+00 < Total dipole moment: 3 4.980394e-01 -1.696974e-01 -1.088040e-01 5.372883e-01 1.265890e+00 -4.313278e-01 -2.765523e-01 1.365651e+00 < Total dipole moment: 4 -2.147200e-01 1.628293e-03 7.871369e-02 2.286989e-01 -5.457640e-01 4.138710e-03 2.000703e-01 5.812947e-01 < < | i-th eigenstate | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic dipole moment: 0 3.257989e-03 -8.195696e-03 -1.625462e-01 1.627853e-01 8.280984e-03 -2.083139e-02 -4.131514e-01 4.137591e-01 < Electronic dipole moment: 1 -1.413817e-02 1.958244e-02 -1.675239e-01 1.692560e-01 -3.593566e-02 4.977361e-02 -4.258033e-01 4.302060e-01 < Electronic dipole moment: 2 -2.153516e-01 4.519129e-02 -5.035933e-01 5.495678e-01 -5.473693e-01 1.148648e-01 -1.280007e+00 1.396862e+00 < Electronic dipole moment: 3 4.980394e-01 -1.696964e-01 -2.028179e-01 5.638929e-01 1.265890e+00 -4.313254e-01 -5.155117e-01 1.433273e+00 < Electronic dipole moment: 4 -2.147200e-01 1.629234e-03 -1.530018e-02 2.152706e-01 -5.457640e-01 4.141100e-03 -3.888919e-02 5.471634e-01 < < | from and to eigenstates | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Transition dipole moment: 0 -> 1 9.631903e-03 -6.368507e-03 1.012227e-01 1.018792e-01 2.448186e-02 -1.618713e-02 2.572826e-01 2.589512e-01 < Transition dipole moment: 0 -> 2 2.335171e-01 -8.610199e-01 -7.636609e-01 1.174335e+00 5.935414e-01 -2.188495e+00 -1.941033e+00 2.984863e+00 < Transition dipole moment: 0 -> 3 1.192594e+00 3.245526e-01 5.684314e-03 1.235980e+00 3.031271e+00 8.249305e-01 1.444809e-02 3.141548e+00 < Transition dipole moment: 0 -> 4 -2.256340e-01 8.233474e-01 -9.739749e-01 1.295160e+00 -5.735046e-01 2.092741e+00 -2.475598e+00 3.291968e+00 < < < ********** DONE: PM3-CIS ********** < < > Error in pm3::Pm3::DoSCF: SCF did not met convergence criterion. maxIterationsSCF=50 > > key value pairs: > backtrace: > ../src/molds(+0x2a18f) [0x5608449a818f] > ../src/molds(+0x2a302) [0x5608449a8302] > ../src/molds(+0x1edc5) [0x56084499cdc5] > ../src/molds(+0xf2e3f) [0x560844a70e3f] > ../src/molds(+0xf3628) [0x560844a71628] > ../src/molds(+0x29292) [0x5608449a7292] > /lib/x86_64-linux-gnu/libc.so.6(__libc_start_main+0xea) [0x7f0f13786d0a] > ../src/molds(+0x2939a) [0x5608449a739a] < >>>>> The MolDS finished normally! <<<<< > >>>>> The MolDS finished abnormally.............. <<<<< >>> C2H6 <<< MPI processes: 1 MKL_NUM_THREADS:1 OMP_NUM_THREADS:1 command: ../src/molds < c2h6_pm3_davidsonCIS_singlet.in > temp.dat command: diff c2h6_pm3_davidsonCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < Energy of MO: 0 occ -1.267346e+00 -3.448652e+01 < Energy of MO: 1 occ -8.274441e-01 -2.251608e+01 < Energy of MO: 2 occ -5.676823e-01 -1.544755e+01 < Energy of MO: 3 occ -5.623206e-01 -1.530165e+01 < Energy of MO: 4 occ -4.990213e-01 -1.357917e+01 < Energy of MO: 5 occ -4.428108e-01 -1.204959e+01 < Energy of MO: 6 occ -4.364713e-01 -1.187708e+01 < Energy of MO: 7 unocc 1.458240e-01 3.968104e+00 < Energy of MO: 8 unocc 1.466731e-01 3.991211e+00 < Energy of MO: 9 unocc 1.509548e-01 4.107723e+00 < Energy of MO: 10 unocc 1.540652e-01 4.192360e+00 < Energy of MO: 11 unocc 1.736394e-01 4.725006e+00 < Energy of MO: 12 unocc 1.783150e-01 4.852237e+00 < Energy of MO: 13 unocc 1.840269e-01 5.007667e+00 > Energy of MO: 0 occ -3.510045e+00 -9.551394e+01 > Energy of MO: 1 occ -3.065410e+00 -8.341473e+01 > Energy of MO: 2 occ -2.785450e+00 -7.579655e+01 > Energy of MO: 3 occ -2.783610e+00 -7.574649e+01 > Energy of MO: 4 occ -2.689211e+00 -7.317775e+01 > Energy of MO: 5 occ -2.630753e+00 -7.158701e+01 > Energy of MO: 6 occ -2.562924e+00 -6.974127e+01 > Energy of MO: 7 unocc -2.502274e+00 -6.809087e+01 > Energy of MO: 8 unocc -2.483355e+00 -6.757607e+01 > Energy of MO: 9 unocc -2.481353e+00 -6.752159e+01 > Energy of MO: 10 unocc -2.419834e+00 -6.584756e+01 > Energy of MO: 11 unocc -2.080647e+00 -5.661773e+01 > Energy of MO: 12 unocc -2.024323e+00 -5.508507e+01 > Energy of MO: 13 unocc -2.005299e+00 -5.456740e+01 < Electronic energy(SCF): -1.212596e+01 -3.299667e+02 > Electronic energy(SCF): 4.144028e+00 1.127656e+02 < Total Dipole moment(SCF): -1.756247e-02 -3.270272e-02 -1.363573e-02 3.954543e-02 -4.463936e-02 -8.312204e-02 -3.465858e-02 1.005145e-01 > Total Dipole moment(SCF): 6.569508e+00 -1.642166e-01 -1.821230e-02 6.571585e+00 1.669803e+01 -4.173971e-01 -4.629105e-02 1.670331e+01 < Electronic Dipole moment(SCF): 1.012444e-02 -2.136713e-02 5.086683e-04 2.364989e-02 2.573377e-02 -5.430985e-02 1.292906e-03 6.011205e-02 > Electronic Dipole moment(SCF): 6.597195e+00 -1.528810e-01 -4.067894e-03 6.598967e+00 1.676840e+01 -3.885849e-01 -1.033956e-02 1.677291e+01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.174044e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.159704e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 4.160154e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 3.677095e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 3.744781e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 3.752872e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 3.744436e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 4.258139e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -6.642274e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.524534e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 > Dimension of the expansion vectors reaches to the dimension of the CIS-matrix. > Hence, we go to the Direct-CIS. > ====== DONE: Davidson-CIS ===== < Davidson for PM3-CIS met convergence criterion(^^b > ====== START: Direct-CIS ===== < ====== DONE: Davidson-CIS ===== > ====== DONE: Direct-CIS ===== < Excitation energies: 1 2.692493e-01 7.326706e+00 6.090878e-01 (6 -> 8) < Excitation energies: 2 2.853618e-01 7.765152e+00 -8.573696e-01 (6 -> 7) < Excitation energies: 3 2.895809e-01 7.879962e+00 -7.894735e-01 (5 -> 7) < Excitation energies: 4 2.934327e-01 7.984775e+00 -7.664219e-01 (6 -> 10) > Excitation energies: 1 -5.303959e-02 -1.443292e+00 1.214425e-03 (6 -> 7) > Excitation energies: 2 -3.826123e-02 -1.041149e+00 2.816008e-02 (6 -> 7) > Excitation energies: 3 -1.758898e-02 -4.786244e-01 1.979767e-02 (6 -> 8) > Excitation energies: 4 2.750948e-02 7.485770e-01 9.723150e-01 (6 -> 7) < Total dipole moment: 0 -1.756247e-02 -3.270272e-02 -1.363573e-02 3.954543e-02 -4.463936e-02 -8.312204e-02 -3.465858e-02 1.005145e-01 < Total dipole moment: 1 -2.481911e-02 -8.193953e-02 -1.653058e-02 8.719710e-02 -6.308389e-02 -2.082695e-01 -4.201655e-02 2.216330e-01 < Total dipole moment: 2 -3.897313e-02 -3.848382e-02 -3.566963e-02 6.536231e-02 -9.905983e-02 -9.781612e-02 -9.066318e-02 1.661344e-01 < Total dipole moment: 3 -9.143994e-02 -5.150514e-02 -4.032905e-02 1.124299e-01 -2.324172e-01 -1.309130e-01 -1.025062e-01 2.857683e-01 < Total dipole moment: 4 1.043005e-01 8.521570e-02 2.357815e-02 1.367342e-01 2.651054e-01 2.165968e-01 5.992969e-02 3.475437e-01 > Total dipole moment: 0 6.569508e+00 -1.642166e-01 -1.821230e-02 6.571585e+00 1.669803e+01 -4.173971e-01 -4.629105e-02 1.670331e+01 > Total dipole moment: 1 6.569509e+00 -1.642166e-01 -1.821229e-02 6.571587e+00 1.669803e+01 -4.173971e-01 -4.629102e-02 1.670331e+01 > Total dipole moment: 2 6.570293e+00 -1.642197e-01 -1.820739e-02 6.572370e+00 1.670002e+01 -4.174050e-01 -4.627859e-02 1.670530e+01 > Total dipole moment: 3 6.570034e+00 -1.642295e-01 -1.821570e-02 6.572111e+00 1.669936e+01 -4.174297e-01 -4.629970e-02 1.670464e+01 > Total dipole moment: 4 7.501746e+00 -1.678247e-01 -1.234017e-02 7.503633e+00 1.906754e+01 -4.265680e-01 -3.136559e-02 1.907234e+01 < Electronic dipole moment: 0 1.012444e-02 -2.136713e-02 5.086683e-04 2.364989e-02 2.573377e-02 -5.430985e-02 1.292906e-03 6.011205e-02 < Electronic dipole moment: 1 2.867807e-03 -7.060394e-02 -2.386179e-03 7.070244e-02 7.289239e-03 -1.794574e-01 -6.065063e-03 1.797077e-01 < Electronic dipole moment: 2 -1.128621e-02 -2.714823e-02 -2.152523e-02 3.643817e-02 -2.868670e-02 -6.900394e-02 -5.471169e-02 9.261662e-02 < Electronic dipole moment: 3 -6.375303e-02 -4.016955e-02 -2.618465e-02 7.977266e-02 -1.620441e-01 -1.021008e-01 -6.655475e-02 2.027619e-01 < Electronic dipole moment: 4 1.319874e-01 9.655129e-02 3.772255e-02 1.678267e-01 3.354786e-01 2.454089e-01 9.588117e-02 4.265731e-01 > Electronic dipole moment: 0 6.597195e+00 -1.528810e-01 -4.067894e-03 6.598967e+00 1.676840e+01 -3.885849e-01 -1.033956e-02 1.677291e+01 > Electronic dipole moment: 1 6.597196e+00 -1.528811e-01 -4.067885e-03 6.598969e+00 1.676840e+01 -3.885850e-01 -1.033953e-02 1.677291e+01 > Electronic dipole moment: 2 6.597980e+00 -1.528841e-01 -4.062993e-03 6.599752e+00 1.677040e+01 -3.885928e-01 -1.032710e-02 1.677490e+01 > Electronic dipole moment: 3 6.597721e+00 -1.528939e-01 -4.071300e-03 6.599493e+00 1.676974e+01 -3.886176e-01 -1.034821e-02 1.677424e+01 > Electronic dipole moment: 4 7.529433e+00 -1.564891e-01 1.804232e-03 7.531059e+00 1.913791e+01 -3.977558e-01 4.585901e-03 1.914205e+01 < Transition dipole moment: 0 -> 1 1.118444e-01 1.561784e-01 2.573410e-02 1.938121e-01 2.842803e-01 3.969660e-01 6.540957e-02 4.926212e-01 < Transition dipole moment: 0 -> 2 -3.500864e-02 -6.457830e-02 -1.359872e+00 1.361854e+00 -8.898311e-02 -1.641417e-01 -3.456449e+00 3.461489e+00 < Transition dipole moment: 0 -> 3 1.620835e-01 1.345262e+00 -7.365429e-02 1.356992e+00 4.119753e-01 3.419316e+00 -1.872106e-01 3.449129e+00 < Transition dipole moment: 0 -> 4 1.749100e-03 9.050793e-02 1.317183e-01 1.598263e-01 4.445770e-03 2.300483e-01 3.347945e-01 4.062380e-01 > Transition dipole moment: 0 -> 1 -1.439809e-03 1.999898e-05 -3.105492e-06 1.439951e-03 -3.659630e-03 5.083233e-05 -7.893375e-06 3.659991e-03 > Transition dipole moment: 0 -> 2 -3.333316e-02 4.193204e-04 -3.371033e-04 3.333750e-02 -8.472446e-02 1.065806e-03 -8.568314e-04 8.473550e-02 > Transition dipole moment: 0 -> 3 -1.078189e-02 -7.811557e-05 -3.193556e-03 1.124517e-02 -2.740482e-02 -1.985500e-04 -8.117212e-03 2.858239e-02 > Transition dipole moment: 0 -> 4 -1.152947e+00 1.628560e-02 -6.981784e-03 1.153083e+00 -2.930500e+00 4.139388e-02 -1.774593e-02 2.930846e+00 MPI processes: 1 MKL_NUM_THREADS:2 OMP_NUM_THREADS:2 command: ../src/molds < c2h6_pm3_davidsonCIS_singlet.in > temp.dat command: diff c2h6_pm3_davidsonCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < Energy of MO: 0 occ -1.267346e+00 -3.448652e+01 < Energy of MO: 1 occ -8.274441e-01 -2.251608e+01 < Energy of MO: 2 occ -5.676823e-01 -1.544755e+01 < Energy of MO: 3 occ -5.623206e-01 -1.530165e+01 < Energy of MO: 4 occ -4.990213e-01 -1.357917e+01 < Energy of MO: 5 occ -4.428108e-01 -1.204959e+01 < Energy of MO: 6 occ -4.364713e-01 -1.187708e+01 < Energy of MO: 7 unocc 1.458240e-01 3.968104e+00 < Energy of MO: 8 unocc 1.466731e-01 3.991211e+00 < Energy of MO: 9 unocc 1.509548e-01 4.107723e+00 < Energy of MO: 10 unocc 1.540652e-01 4.192360e+00 < Energy of MO: 11 unocc 1.736394e-01 4.725006e+00 < Energy of MO: 12 unocc 1.783150e-01 4.852237e+00 < Energy of MO: 13 unocc 1.840269e-01 5.007667e+00 > Energy of MO: 0 occ -3.510045e+00 -9.551394e+01 > Energy of MO: 1 occ -3.065410e+00 -8.341473e+01 > Energy of MO: 2 occ -2.785450e+00 -7.579655e+01 > Energy of MO: 3 occ -2.783610e+00 -7.574649e+01 > Energy of MO: 4 occ -2.689211e+00 -7.317775e+01 > Energy of MO: 5 occ -2.630753e+00 -7.158701e+01 > Energy of MO: 6 occ -2.562924e+00 -6.974127e+01 > Energy of MO: 7 unocc -2.502274e+00 -6.809087e+01 > Energy of MO: 8 unocc -2.483355e+00 -6.757607e+01 > Energy of MO: 9 unocc -2.481353e+00 -6.752159e+01 > Energy of MO: 10 unocc -2.419834e+00 -6.584756e+01 > Energy of MO: 11 unocc -2.080647e+00 -5.661773e+01 > Energy of MO: 12 unocc -2.024323e+00 -5.508507e+01 > Energy of MO: 13 unocc -2.005299e+00 -5.456740e+01 < Electronic energy(SCF): -1.212596e+01 -3.299667e+02 > Electronic energy(SCF): 4.144028e+00 1.127656e+02 < Total Dipole moment(SCF): -1.756247e-02 -3.270272e-02 -1.363573e-02 3.954543e-02 -4.463936e-02 -8.312204e-02 -3.465858e-02 1.005145e-01 > Total Dipole moment(SCF): 6.569508e+00 -1.642166e-01 -1.821230e-02 6.571585e+00 1.669803e+01 -4.173971e-01 -4.629105e-02 1.670331e+01 < Electronic Dipole moment(SCF): 1.012444e-02 -2.136713e-02 5.086683e-04 2.364989e-02 2.573377e-02 -5.430985e-02 1.292906e-03 6.011205e-02 > Electronic Dipole moment(SCF): 6.597195e+00 -1.528810e-01 -4.067894e-03 6.598967e+00 1.676840e+01 -3.885849e-01 -1.033956e-02 1.677291e+01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.174044e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.159704e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 4.160154e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 3.677095e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 3.744781e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 3.752872e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 3.744436e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 4.258139e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -6.642274e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.524534e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 > Dimension of the expansion vectors reaches to the dimension of the CIS-matrix. > Hence, we go to the Direct-CIS. > ====== DONE: Davidson-CIS ===== < Davidson for PM3-CIS met convergence criterion(^^b > ====== START: Direct-CIS ===== < ====== DONE: Davidson-CIS ===== > ====== DONE: Direct-CIS ===== < Excitation energies: 1 2.692493e-01 7.326706e+00 6.090878e-01 (6 -> 8) < Excitation energies: 2 2.853618e-01 7.765152e+00 -8.573696e-01 (6 -> 7) < Excitation energies: 3 2.895809e-01 7.879962e+00 -7.894735e-01 (5 -> 7) < Excitation energies: 4 2.934327e-01 7.984775e+00 -7.664219e-01 (6 -> 10) > Excitation energies: 1 -5.303959e-02 -1.443292e+00 1.214425e-03 (6 -> 7) > Excitation energies: 2 -3.826123e-02 -1.041149e+00 2.816008e-02 (6 -> 7) > Excitation energies: 3 -1.758898e-02 -4.786244e-01 1.979767e-02 (6 -> 8) > Excitation energies: 4 2.750948e-02 7.485770e-01 9.723150e-01 (6 -> 7) < Total dipole moment: 0 -1.756247e-02 -3.270272e-02 -1.363573e-02 3.954543e-02 -4.463936e-02 -8.312204e-02 -3.465858e-02 1.005145e-01 < Total dipole moment: 1 -2.481911e-02 -8.193953e-02 -1.653058e-02 8.719710e-02 -6.308389e-02 -2.082695e-01 -4.201655e-02 2.216330e-01 < Total dipole moment: 2 -3.897313e-02 -3.848382e-02 -3.566963e-02 6.536231e-02 -9.905983e-02 -9.781612e-02 -9.066318e-02 1.661344e-01 < Total dipole moment: 3 -9.143994e-02 -5.150514e-02 -4.032905e-02 1.124299e-01 -2.324172e-01 -1.309130e-01 -1.025062e-01 2.857683e-01 < Total dipole moment: 4 1.043005e-01 8.521570e-02 2.357815e-02 1.367342e-01 2.651054e-01 2.165968e-01 5.992969e-02 3.475437e-01 > Total dipole moment: 0 6.569508e+00 -1.642166e-01 -1.821230e-02 6.571585e+00 1.669803e+01 -4.173971e-01 -4.629105e-02 1.670331e+01 > Total dipole moment: 1 6.569509e+00 -1.642166e-01 -1.821229e-02 6.571587e+00 1.669803e+01 -4.173971e-01 -4.629102e-02 1.670331e+01 > Total dipole moment: 2 6.570293e+00 -1.642197e-01 -1.820739e-02 6.572370e+00 1.670002e+01 -4.174050e-01 -4.627859e-02 1.670530e+01 > Total dipole moment: 3 6.570034e+00 -1.642295e-01 -1.821570e-02 6.572111e+00 1.669936e+01 -4.174297e-01 -4.629970e-02 1.670464e+01 > Total dipole moment: 4 7.501746e+00 -1.678247e-01 -1.234017e-02 7.503633e+00 1.906754e+01 -4.265680e-01 -3.136559e-02 1.907234e+01 < Electronic dipole moment: 0 1.012444e-02 -2.136713e-02 5.086683e-04 2.364989e-02 2.573377e-02 -5.430985e-02 1.292906e-03 6.011205e-02 < Electronic dipole moment: 1 2.867807e-03 -7.060394e-02 -2.386179e-03 7.070244e-02 7.289239e-03 -1.794574e-01 -6.065063e-03 1.797077e-01 < Electronic dipole moment: 2 -1.128621e-02 -2.714823e-02 -2.152523e-02 3.643817e-02 -2.868670e-02 -6.900394e-02 -5.471169e-02 9.261662e-02 < Electronic dipole moment: 3 -6.375303e-02 -4.016955e-02 -2.618465e-02 7.977266e-02 -1.620441e-01 -1.021008e-01 -6.655475e-02 2.027619e-01 < Electronic dipole moment: 4 1.319874e-01 9.655129e-02 3.772255e-02 1.678267e-01 3.354786e-01 2.454089e-01 9.588117e-02 4.265731e-01 > Electronic dipole moment: 0 6.597195e+00 -1.528810e-01 -4.067894e-03 6.598967e+00 1.676840e+01 -3.885849e-01 -1.033956e-02 1.677291e+01 > Electronic dipole moment: 1 6.597196e+00 -1.528811e-01 -4.067885e-03 6.598969e+00 1.676840e+01 -3.885850e-01 -1.033953e-02 1.677291e+01 > Electronic dipole moment: 2 6.597980e+00 -1.528841e-01 -4.062993e-03 6.599752e+00 1.677040e+01 -3.885928e-01 -1.032710e-02 1.677490e+01 > Electronic dipole moment: 3 6.597721e+00 -1.528939e-01 -4.071300e-03 6.599493e+00 1.676974e+01 -3.886176e-01 -1.034821e-02 1.677424e+01 > Electronic dipole moment: 4 7.529433e+00 -1.564891e-01 1.804232e-03 7.531059e+00 1.913791e+01 -3.977558e-01 4.585901e-03 1.914205e+01 < Transition dipole moment: 0 -> 1 1.118444e-01 1.561784e-01 2.573410e-02 1.938121e-01 2.842803e-01 3.969660e-01 6.540957e-02 4.926212e-01 < Transition dipole moment: 0 -> 2 -3.500864e-02 -6.457830e-02 -1.359872e+00 1.361854e+00 -8.898311e-02 -1.641417e-01 -3.456449e+00 3.461489e+00 < Transition dipole moment: 0 -> 3 1.620835e-01 1.345262e+00 -7.365429e-02 1.356992e+00 4.119753e-01 3.419316e+00 -1.872106e-01 3.449129e+00 < Transition dipole moment: 0 -> 4 1.749100e-03 9.050793e-02 1.317183e-01 1.598263e-01 4.445770e-03 2.300483e-01 3.347945e-01 4.062380e-01 > Transition dipole moment: 0 -> 1 -1.439809e-03 1.999898e-05 -3.105492e-06 1.439951e-03 -3.659630e-03 5.083233e-05 -7.893375e-06 3.659991e-03 > Transition dipole moment: 0 -> 2 -3.333316e-02 4.193204e-04 -3.371033e-04 3.333750e-02 -8.472446e-02 1.065806e-03 -8.568314e-04 8.473550e-02 > Transition dipole moment: 0 -> 3 -1.078189e-02 -7.811557e-05 -3.193556e-03 1.124517e-02 -2.740482e-02 -1.985500e-04 -8.117212e-03 2.858239e-02 > Transition dipole moment: 0 -> 4 -1.152947e+00 1.628560e-02 -6.981784e-03 1.153083e+00 -2.930500e+00 4.139388e-02 -1.774593e-02 2.930846e+00 MPI processes: 2 MKL_NUM_THREADS:4 OMP_NUM_THREADS:2 command: mpirun -np 2 ../src/molds c2h6_pm3_davidsonCIS_singlet.in > temp.dat command: diff c2h6_pm3_davidsonCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < Energy of MO: 0 occ -1.267346e+00 -3.448652e+01 < Energy of MO: 1 occ -8.274441e-01 -2.251608e+01 < Energy of MO: 2 occ -5.676823e-01 -1.544755e+01 < Energy of MO: 3 occ -5.623206e-01 -1.530165e+01 < Energy of MO: 4 occ -4.990213e-01 -1.357917e+01 < Energy of MO: 5 occ -4.428108e-01 -1.204959e+01 < Energy of MO: 6 occ -4.364713e-01 -1.187708e+01 < Energy of MO: 7 unocc 1.458240e-01 3.968104e+00 < Energy of MO: 8 unocc 1.466731e-01 3.991211e+00 < Energy of MO: 9 unocc 1.509548e-01 4.107723e+00 < Energy of MO: 10 unocc 1.540652e-01 4.192360e+00 < Energy of MO: 11 unocc 1.736394e-01 4.725006e+00 < Energy of MO: 12 unocc 1.783150e-01 4.852237e+00 < Energy of MO: 13 unocc 1.840269e-01 5.007667e+00 > Energy of MO: 0 occ -3.510045e+00 -9.551394e+01 > Energy of MO: 1 occ -3.065410e+00 -8.341473e+01 > Energy of MO: 2 occ -2.785450e+00 -7.579655e+01 > Energy of MO: 3 occ -2.783610e+00 -7.574649e+01 > Energy of MO: 4 occ -2.689211e+00 -7.317775e+01 > Energy of MO: 5 occ -2.630753e+00 -7.158701e+01 > Energy of MO: 6 occ -2.562924e+00 -6.974127e+01 > Energy of MO: 7 unocc -2.502274e+00 -6.809087e+01 > Energy of MO: 8 unocc -2.483355e+00 -6.757607e+01 > Energy of MO: 9 unocc -2.481353e+00 -6.752159e+01 > Energy of MO: 10 unocc -2.419834e+00 -6.584756e+01 > Energy of MO: 11 unocc -2.080647e+00 -5.661773e+01 > Energy of MO: 12 unocc -2.024323e+00 -5.508507e+01 > Energy of MO: 13 unocc -2.005299e+00 -5.456740e+01 < Electronic energy(SCF): -1.212596e+01 -3.299667e+02 > Electronic energy(SCF): 4.144028e+00 1.127656e+02 < Total Dipole moment(SCF): -1.756247e-02 -3.270272e-02 -1.363573e-02 3.954543e-02 -4.463936e-02 -8.312204e-02 -3.465858e-02 1.005145e-01 > Total Dipole moment(SCF): 6.569508e+00 -1.642166e-01 -1.821230e-02 6.571585e+00 1.669803e+01 -4.173971e-01 -4.629105e-02 1.670331e+01 < Electronic Dipole moment(SCF): 1.012444e-02 -2.136713e-02 5.086683e-04 2.364989e-02 2.573377e-02 -5.430985e-02 1.292906e-03 6.011205e-02 > Electronic Dipole moment(SCF): 6.597195e+00 -1.528810e-01 -4.067894e-03 6.598967e+00 1.676840e+01 -3.885849e-01 -1.033956e-02 1.677291e+01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.174044e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.159704e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 4.160154e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 3.677095e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 3.744781e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 3.752872e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 3.744436e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 4.258139e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -6.642274e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.524534e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 > Dimension of the expansion vectors reaches to the dimension of the CIS-matrix. > Hence, we go to the Direct-CIS. > ====== DONE: Davidson-CIS ===== < Davidson for PM3-CIS met convergence criterion(^^b > ====== START: Direct-CIS ===== < ====== DONE: Davidson-CIS ===== > ====== DONE: Direct-CIS ===== < Excitation energies: 1 2.692493e-01 7.326706e+00 6.090878e-01 (6 -> 8) < Excitation energies: 2 2.853618e-01 7.765152e+00 -8.573696e-01 (6 -> 7) < Excitation energies: 3 2.895809e-01 7.879962e+00 -7.894735e-01 (5 -> 7) < Excitation energies: 4 2.934327e-01 7.984775e+00 -7.664219e-01 (6 -> 10) > Excitation energies: 1 -5.303959e-02 -1.443292e+00 1.214425e-03 (6 -> 7) > Excitation energies: 2 -3.826123e-02 -1.041149e+00 2.816008e-02 (6 -> 7) > Excitation energies: 3 -1.758898e-02 -4.786244e-01 1.979767e-02 (6 -> 8) > Excitation energies: 4 2.750948e-02 7.485770e-01 9.723150e-01 (6 -> 7) < Total dipole moment: 0 -1.756247e-02 -3.270272e-02 -1.363573e-02 3.954543e-02 -4.463936e-02 -8.312204e-02 -3.465858e-02 1.005145e-01 < Total dipole moment: 1 -2.481911e-02 -8.193953e-02 -1.653058e-02 8.719710e-02 -6.308389e-02 -2.082695e-01 -4.201655e-02 2.216330e-01 < Total dipole moment: 2 -3.897313e-02 -3.848382e-02 -3.566963e-02 6.536231e-02 -9.905983e-02 -9.781612e-02 -9.066318e-02 1.661344e-01 < Total dipole moment: 3 -9.143994e-02 -5.150514e-02 -4.032905e-02 1.124299e-01 -2.324172e-01 -1.309130e-01 -1.025062e-01 2.857683e-01 < Total dipole moment: 4 1.043005e-01 8.521570e-02 2.357815e-02 1.367342e-01 2.651054e-01 2.165968e-01 5.992969e-02 3.475437e-01 > Total dipole moment: 0 6.569508e+00 -1.642166e-01 -1.821230e-02 6.571585e+00 1.669803e+01 -4.173971e-01 -4.629105e-02 1.670331e+01 > Total dipole moment: 1 6.569509e+00 -1.642166e-01 -1.821229e-02 6.571587e+00 1.669803e+01 -4.173971e-01 -4.629102e-02 1.670331e+01 > Total dipole moment: 2 6.570293e+00 -1.642197e-01 -1.820739e-02 6.572370e+00 1.670002e+01 -4.174050e-01 -4.627859e-02 1.670530e+01 > Total dipole moment: 3 6.570034e+00 -1.642295e-01 -1.821570e-02 6.572111e+00 1.669936e+01 -4.174297e-01 -4.629970e-02 1.670464e+01 > Total dipole moment: 4 7.501746e+00 -1.678247e-01 -1.234017e-02 7.503633e+00 1.906754e+01 -4.265680e-01 -3.136559e-02 1.907234e+01 < Electronic dipole moment: 0 1.012444e-02 -2.136713e-02 5.086683e-04 2.364989e-02 2.573377e-02 -5.430985e-02 1.292906e-03 6.011205e-02 < Electronic dipole moment: 1 2.867807e-03 -7.060394e-02 -2.386179e-03 7.070244e-02 7.289239e-03 -1.794574e-01 -6.065063e-03 1.797077e-01 < Electronic dipole moment: 2 -1.128621e-02 -2.714823e-02 -2.152523e-02 3.643817e-02 -2.868670e-02 -6.900394e-02 -5.471169e-02 9.261662e-02 < Electronic dipole moment: 3 -6.375303e-02 -4.016955e-02 -2.618465e-02 7.977266e-02 -1.620441e-01 -1.021008e-01 -6.655475e-02 2.027619e-01 < Electronic dipole moment: 4 1.319874e-01 9.655129e-02 3.772255e-02 1.678267e-01 3.354786e-01 2.454089e-01 9.588117e-02 4.265731e-01 > Electronic dipole moment: 0 6.597195e+00 -1.528810e-01 -4.067894e-03 6.598967e+00 1.676840e+01 -3.885849e-01 -1.033956e-02 1.677291e+01 > Electronic dipole moment: 1 6.597196e+00 -1.528811e-01 -4.067885e-03 6.598969e+00 1.676840e+01 -3.885850e-01 -1.033953e-02 1.677291e+01 > Electronic dipole moment: 2 6.597980e+00 -1.528841e-01 -4.062993e-03 6.599752e+00 1.677040e+01 -3.885928e-01 -1.032710e-02 1.677490e+01 > Electronic dipole moment: 3 6.597721e+00 -1.528939e-01 -4.071300e-03 6.599493e+00 1.676974e+01 -3.886176e-01 -1.034821e-02 1.677424e+01 > Electronic dipole moment: 4 7.529433e+00 -1.564891e-01 1.804232e-03 7.531059e+00 1.913791e+01 -3.977558e-01 4.585901e-03 1.914205e+01 < Transition dipole moment: 0 -> 1 1.118444e-01 1.561784e-01 2.573410e-02 1.938121e-01 2.842803e-01 3.969660e-01 6.540957e-02 4.926212e-01 < Transition dipole moment: 0 -> 2 -3.500864e-02 -6.457830e-02 -1.359872e+00 1.361854e+00 -8.898311e-02 -1.641417e-01 -3.456449e+00 3.461489e+00 < Transition dipole moment: 0 -> 3 1.620835e-01 1.345262e+00 -7.365429e-02 1.356992e+00 4.119753e-01 3.419316e+00 -1.872106e-01 3.449129e+00 < Transition dipole moment: 0 -> 4 1.749100e-03 9.050793e-02 1.317183e-01 1.598263e-01 4.445770e-03 2.300483e-01 3.347945e-01 4.062380e-01 > Transition dipole moment: 0 -> 1 -1.439809e-03 1.999898e-05 -3.105492e-06 1.439951e-03 -3.659630e-03 5.083233e-05 -7.893375e-06 3.659991e-03 > Transition dipole moment: 0 -> 2 -3.333316e-02 4.193204e-04 -3.371033e-04 3.333750e-02 -8.472446e-02 1.065806e-03 -8.568314e-04 8.473550e-02 > Transition dipole moment: 0 -> 3 -1.078189e-02 -7.811557e-05 -3.193556e-03 1.124517e-02 -2.740482e-02 -1.985500e-04 -8.117212e-03 2.858239e-02 > Transition dipole moment: 0 -> 4 -1.152947e+00 1.628560e-02 -6.981784e-03 1.153083e+00 -2.930500e+00 4.139388e-02 -1.774593e-02 2.930846e+00 ------------------------------------------------ ---------- Test of PM3/HF-Force -------------- ------------------------------------------------ >>> C2H6 <<< MPI processes: 1 MKL_NUM_THREADS:1 OMP_NUM_THREADS:1 command: ../src/molds < c2h6_pm3_force.in > temp.dat command: diff c2h6_pm3_force.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < Energy of MO: 0 occ -1.267346e+00 -3.448652e+01 < Energy of MO: 1 occ -8.274441e-01 -2.251608e+01 < Energy of MO: 2 occ -5.676823e-01 -1.544755e+01 < Energy of MO: 3 occ -5.623206e-01 -1.530165e+01 < Energy of MO: 4 occ -4.990213e-01 -1.357917e+01 < Energy of MO: 5 occ -4.428108e-01 -1.204959e+01 < Energy of MO: 6 occ -4.364713e-01 -1.187708e+01 < Energy of MO: 7 unocc 1.458240e-01 3.968104e+00 < Energy of MO: 8 unocc 1.466731e-01 3.991211e+00 < Energy of MO: 9 unocc 1.509548e-01 4.107723e+00 < Energy of MO: 10 unocc 1.540652e-01 4.192360e+00 < Energy of MO: 11 unocc 1.736394e-01 4.725006e+00 < Energy of MO: 12 unocc 1.783150e-01 4.852237e+00 < Energy of MO: 13 unocc 1.840269e-01 5.007667e+00 > Energy of MO: 0 occ -3.510045e+00 -9.551394e+01 > Energy of MO: 1 occ -3.065410e+00 -8.341473e+01 > Energy of MO: 2 occ -2.785450e+00 -7.579655e+01 > Energy of MO: 3 occ -2.783610e+00 -7.574649e+01 > Energy of MO: 4 occ -2.689211e+00 -7.317775e+01 > Energy of MO: 5 occ -2.630753e+00 -7.158701e+01 > Energy of MO: 6 occ -2.562924e+00 -6.974127e+01 > Energy of MO: 7 unocc -2.502274e+00 -6.809087e+01 > Energy of MO: 8 unocc -2.483355e+00 -6.757607e+01 > Energy of MO: 9 unocc -2.481353e+00 -6.752159e+01 > Energy of MO: 10 unocc -2.419834e+00 -6.584756e+01 > Energy of MO: 11 unocc -2.080647e+00 -5.661773e+01 > Energy of MO: 12 unocc -2.024323e+00 -5.508507e+01 > Energy of MO: 13 unocc -2.005299e+00 -5.456740e+01 < Electronic energy(SCF): -1.212596e+01 -3.299667e+02 > Electronic energy(SCF): 4.144028e+00 1.127656e+02 < Total Dipole moment(SCF): -1.756247e-02 -3.270272e-02 -1.363573e-02 3.954543e-02 -4.463936e-02 -8.312204e-02 -3.465858e-02 1.005145e-01 > Total Dipole moment(SCF): 6.569508e+00 -1.642166e-01 -1.821230e-02 6.571585e+00 1.669803e+01 -4.173971e-01 -4.629105e-02 1.670331e+01 < Electronic Dipole moment(SCF): 1.012444e-02 -2.136713e-02 5.086683e-04 2.364989e-02 2.573377e-02 -5.430985e-02 1.292906e-03 6.011205e-02 > Electronic Dipole moment(SCF): 6.597195e+00 -1.528810e-01 -4.067894e-03 6.598967e+00 1.676840e+01 -3.885849e-01 -1.033956e-02 1.677291e+01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.174044e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.159704e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 4.160154e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 3.677095e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 3.744781e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 3.752872e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 3.744436e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 4.258139e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -6.642274e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.524534e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < (inc. core rep.): -1.212596e+01 -3.299667e+02 < Total: -1.212596e+01 -3.299667e+02 > (inc. core rep.): 4.144028e+00 1.127656e+02 > Total: 4.144028e+00 1.127656e+02 < Energy of MO: 0 occ -1.267348e+00 -3.448656e+01 < Energy of MO: 1 occ -8.274465e-01 -2.251615e+01 < Energy of MO: 2 occ -5.676818e-01 -1.544753e+01 < Energy of MO: 3 occ -5.623215e-01 -1.530167e+01 < Energy of MO: 4 occ -4.990221e-01 -1.357919e+01 < Energy of MO: 5 occ -4.428107e-01 -1.204959e+01 < Energy of MO: 6 occ -4.364726e-01 -1.187712e+01 < Energy of MO: 7 unocc 1.458246e-01 3.968121e+00 < Energy of MO: 8 unocc 1.466743e-01 3.991243e+00 < Energy of MO: 9 unocc 1.509549e-01 4.107726e+00 < Energy of MO: 10 unocc 1.540662e-01 4.192387e+00 < Energy of MO: 11 unocc 1.736397e-01 4.725015e+00 < Energy of MO: 12 unocc 1.783163e-01 4.852272e+00 < Energy of MO: 13 unocc 1.840265e-01 5.007655e+00 > Energy of MO: 0 occ -3.509450e+00 -9.549775e+01 > Energy of MO: 1 occ -3.064964e+00 -8.340258e+01 > Energy of MO: 2 occ -2.785042e+00 -7.578547e+01 > Energy of MO: 3 occ -2.783203e+00 -7.573542e+01 > Energy of MO: 4 occ -2.688795e+00 -7.316641e+01 > Energy of MO: 5 occ -2.630331e+00 -7.157551e+01 > Energy of MO: 6 occ -2.562529e+00 -6.973052e+01 > Energy of MO: 7 unocc -2.501910e+00 -6.808099e+01 > Energy of MO: 8 unocc -2.482945e+00 -6.756492e+01 > Energy of MO: 9 unocc -2.480944e+00 -6.751046e+01 > Energy of MO: 10 unocc -2.419395e+00 -6.583560e+01 > Energy of MO: 11 unocc -2.080176e+00 -5.660492e+01 > Energy of MO: 12 unocc -2.023853e+00 -5.507229e+01 > Energy of MO: 13 unocc -2.004817e+00 -5.455429e+01 < Electronic energy(SCF): -1.212596e+01 -3.299668e+02 > Electronic energy(SCF): 4.140428e+00 1.126677e+02 < Core repulsion energy: 2.185491e+01 5.947072e+02 > Core repulsion energy: 2.185189e+01 5.946248e+02 < Total Dipole moment(SCF): -1.755173e-02 -3.269115e-02 -1.362974e-02 3.952903e-02 -4.461205e-02 -8.309264e-02 -3.464336e-02 1.004728e-01 > Total Dipole moment(SCF): 6.571679e+00 -1.642990e-01 -1.820391e-02 6.573758e+00 1.670355e+01 -4.176066e-01 -4.626973e-02 1.670883e+01 < Electronic Dipole moment(SCF): 1.013134e-02 -2.136519e-02 5.093971e-04 2.365111e-02 2.575130e-02 -5.430492e-02 1.294759e-03 6.011514e-02 > Electronic Dipole moment(SCF): 6.599549e+00 -1.529470e-01 -4.060994e-03 6.601322e+00 1.677438e+01 -3.887525e-01 -1.032202e-02 1.677889e+01 < Core Dipole moment: -2.768307e-02 -1.132596e-02 -1.413914e-02 3.308390e-02 -7.036335e-02 -2.878773e-02 -3.593811e-02 8.409092e-02 > Core Dipole moment: -2.786938e-02 -1.135208e-02 -1.414292e-02 3.325047e-02 -7.083690e-02 -2.885412e-02 -3.594771e-02 8.451429e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.174060e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.159674e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 4.160252e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 3.677078e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 3.744795e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 3.752786e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 3.744364e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 4.258069e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -6.652898e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.524904e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Core kinetic: 1.281139e-06 3.486183e-05 < Core repulsion: 2.185491e+01 5.947072e+02 > Core kinetic: 2.073752e-03 5.643012e-02 > Core repulsion: 2.185189e+01 5.946248e+02 < (inc. core rep.): -1.212596e+01 -3.299668e+02 < Total: -1.212596e+01 -3.299667e+02 < Error: 2.012719e-10 5.476931e-09 > (inc. core rep.): 4.140428e+00 1.126677e+02 > Total: 4.142502e+00 1.127241e+02 > Error: 1.526184e-03 4.152990e-02 < Atom coordinates: 0 C -4.640362e-07 3.779167e-02 -6.709531e-07 -2.455574e-07 1.999849e-02 -3.550531e-07 < Atom coordinates: 1 C 2.822873e+00 -2.834425e-02 3.779459e-03 1.493800e+00 -1.499913e-02 2.000003e-03 < Atom coordinates: 2 H -6.614141e-01 1.967402e+00 1.889523e-03 -3.500052e-01 1.041104e+00 9.998925e-04 < Atom coordinates: 3 H -6.956087e-01 -9.835896e-01 -1.738528e+00 -3.681003e-01 -5.204932e-01 -9.199896e-01 < Atom coordinates: 4 H -6.992018e-01 -9.841608e-01 1.703765e+00 -3.700017e-01 -5.207955e-01 9.015934e-01 < Atom coordinates: 5 H 3.499589e+00 9.826513e-01 -1.702067e+00 1.851903e+00 5.199966e-01 -9.006949e-01 < Atom coordinates: 6 H 3.458206e+00 9.902095e-01 1.719641e+00 1.830004e+00 5.239963e-01 9.099951e-01 < Atom coordinates: 7 H 3.514897e+00 -1.965506e+00 6.471440e-07 1.860003e+00 -1.040101e+00 3.424538e-07 > Atom coordinates: 0 C -4.535988e-06 3.779801e-02 -1.727171e-07 -2.400342e-06 2.000184e-02 -9.139793e-08 > Atom coordinates: 1 C 2.822901e+00 -2.834729e-02 3.779437e-03 1.493815e+00 -1.500074e-02 1.999992e-03 > Atom coordinates: 2 H -6.617502e-01 1.967823e+00 1.887633e-03 -3.501831e-01 1.041327e+00 9.988922e-04 > Atom coordinates: 3 H -6.959640e-01 -9.838286e-01 -1.738881e+00 -3.682883e-01 -5.206197e-01 -9.201764e-01 > Atom coordinates: 4 H -6.995605e-01 -9.844037e-01 1.704111e+00 -3.701915e-01 -5.209240e-01 9.017766e-01 > Atom coordinates: 5 H 3.499849e+00 9.829937e-01 -1.702638e+00 1.852040e+00 5.201778e-01 -9.009970e-01 > Atom coordinates: 6 H 3.458452e+00 9.905546e-01 1.720216e+00 1.830134e+00 5.241789e-01 9.102992e-01 > Atom coordinates: 7 H 3.515161e+00 -1.966171e+00 -3.699632e-07 1.860143e+00 -1.040453e+00 -1.957761e-07 < Center of Mass: 1.409688e+00 4.008514e-03 9.965584e-04 7.459748e-01 2.121214e-03 5.273560e-04 > Center of Mass: 1.409688e+00 4.008514e-03 9.965583e-04 7.459748e-01 2.121214e-03 5.273559e-04 < Atom momenta: 0 C -1.179384e-04 -7.261023e-04 -1.705218e-04 -9.827066e-03 -6.050152e-02 -1.420850e-02 < Atom momenta: 1 C -5.509513e-06 4.173238e-04 1.676903e-06 -4.590730e-04 3.477296e-02 1.397257e-04 < Atom momenta: 2 H -2.114388e-04 1.669333e-04 -4.331814e-06 -1.761786e-02 1.390949e-02 -3.609427e-04 < Atom momenta: 3 H -1.064211e-05 2.738355e-04 4.206231e-04 -8.867395e-04 2.281699e-02 3.504787e-02 < Atom momenta: 4 H -6.685366e-05 1.831729e-04 -2.676615e-04 -5.570494e-03 1.526264e-02 -2.230255e-02 < Atom momenta: 5 H 1.147073e-04 -1.353128e-04 2.053364e-04 9.557837e-03 -1.127476e-02 1.710938e-02 < Atom momenta: 6 H 1.584099e-04 -1.487813e-04 -1.989201e-04 1.319930e-02 -1.239701e-02 -1.657476e-02 < Atom momenta: 7 H 1.392653e-04 -3.106912e-05 1.379886e-05 1.160410e-02 -2.588793e-03 1.149772e-03 > Atom momenta: 0 C -1.150915e-03 8.862081e-04 -4.373558e-05 -9.589848e-02 7.384213e-02 -3.644210e-03 > Atom momenta: 1 C 7.007838e-03 -3.565681e-04 -3.780632e-06 5.839189e-01 -2.971057e-02 -3.150162e-04 > Atom momenta: 2 H -7.377567e-03 9.139872e-03 -4.464324e-05 -6.147261e-01 7.615678e-01 -3.719839e-03 > Atom momenta: 3 H -7.585053e-03 -4.820937e-03 -7.103879e-03 -6.320146e-01 -4.016982e-01 -5.919214e-01 > Atom momenta: 4 H -7.714164e-03 -4.994006e-03 7.114985e-03 -6.427726e-01 -4.161190e-01 5.928467e-01 > Atom momenta: 5 H 5.645373e-03 7.163996e-03 -1.196402e-02 4.703933e-01 5.969305e-01 -9.968865e-01 > Atom momenta: 6 H 5.401707e-03 7.206708e-03 1.205297e-02 4.500901e-01 6.004895e-01 1.004298e+00 > Atom momenta: 7 H 5.772781e-03 -1.422527e-02 -7.895917e-06 4.810094e-01 -1.185302e+00 -6.579169e-04 < Energy of MO: 0 occ -1.267351e+00 -3.448667e+01 < Energy of MO: 1 occ -8.274536e-01 -2.251634e+01 < Energy of MO: 2 occ -5.676798e-01 -1.544748e+01 < Energy of MO: 3 occ -5.623240e-01 -1.530174e+01 < Energy of MO: 4 occ -4.990243e-01 -1.357925e+01 < Energy of MO: 5 occ -4.428101e-01 -1.204957e+01 < Energy of MO: 6 occ -4.364763e-01 -1.187722e+01 < Energy of MO: 7 unocc 1.458265e-01 3.968174e+00 < Energy of MO: 8 unocc 1.466778e-01 3.991338e+00 < Energy of MO: 9 unocc 1.509550e-01 4.107727e+00 < Energy of MO: 10 unocc 1.540690e-01 4.192463e+00 < Energy of MO: 11 unocc 1.736408e-01 4.725044e+00 < Energy of MO: 12 unocc 1.783200e-01 4.852373e+00 < Energy of MO: 13 unocc 1.840249e-01 5.007614e+00 > Energy of MO: 0 occ -3.507662e+00 -9.544912e+01 > Energy of MO: 1 occ -3.063622e+00 -8.336605e+01 > Energy of MO: 2 occ -2.783818e+00 -7.575214e+01 > Energy of MO: 3 occ -2.781981e+00 -7.570216e+01 > Energy of MO: 4 occ -2.687542e+00 -7.313234e+01 > Energy of MO: 5 occ -2.629061e+00 -7.154096e+01 > Energy of MO: 6 occ -2.561341e+00 -6.969820e+01 > Energy of MO: 7 unocc -2.500819e+00 -6.805129e+01 > Energy of MO: 8 unocc -2.481714e+00 -6.753141e+01 > Energy of MO: 9 unocc -2.479714e+00 -6.747700e+01 > Energy of MO: 10 unocc -2.418073e+00 -6.579964e+01 > Energy of MO: 11 unocc -2.078761e+00 -5.656642e+01 > Energy of MO: 12 unocc -2.022442e+00 -5.503389e+01 > Energy of MO: 13 unocc -2.003369e+00 -5.451487e+01 < Electronic energy(SCF): -1.212596e+01 -3.299669e+02 > Electronic energy(SCF): 4.129625e+00 1.123737e+02 < Core repulsion energy: 2.185498e+01 5.947090e+02 > Core repulsion energy: 2.184288e+01 5.943799e+02 < Total Dipole moment(SCF): -1.752109e-02 -3.265970e-02 -1.361395e-02 3.948397e-02 -4.453417e-02 -8.301270e-02 -3.460321e-02 1.003583e-01 > Total Dipole moment(SCF): 6.578201e+00 -1.645469e-01 -1.818947e-02 6.580284e+00 1.672012e+01 -4.182365e-01 -4.623303e-02 1.672542e+01 < Electronic Dipole moment(SCF): 1.015044e-02 -2.136260e-02 5.094084e-04 2.365696e-02 2.579984e-02 -5.429833e-02 1.294787e-03 6.013001e-02 > Electronic Dipole moment(SCF): 6.606618e+00 -1.531453e-01 -4.050993e-03 6.608394e+00 1.679235e+01 -3.892566e-01 -1.029660e-02 1.679687e+01 < Core Dipole moment: -2.767153e-02 -1.129710e-02 -1.412336e-02 3.305763e-02 -7.033402e-02 -2.871436e-02 -3.589800e-02 8.402413e-02 > Core Dipole moment: -2.841692e-02 -1.140160e-02 -1.413848e-02 3.372557e-02 -7.222862e-02 -2.897998e-02 -3.593644e-02 8.572187e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.174053e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.159623e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 4.160254e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 3.677019e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 3.744744e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 3.752639e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 3.744225e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 4.257880e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -6.684824e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.526014e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Core kinetic: 5.121469e-06 1.393634e-04 < Core repulsion: 2.185498e+01 5.947090e+02 > Core kinetic: 8.285730e-03 2.254680e-01 > Core repulsion: 2.184288e+01 5.943799e+02 < (inc. core rep.): -1.212596e+01 -3.299669e+02 < Total: -1.212596e+01 -3.299667e+02 < Error: 8.029879e-10 2.185059e-08 > (inc. core rep.): 4.129625e+00 1.123737e+02 > Total: 4.137911e+00 1.125992e+02 > Error: 6.117656e-03 1.664712e-01 < Atom coordinates: 0 C -1.855946e-06 3.778310e-02 -2.683427e-06 -9.821242e-07 1.999395e-02 -1.420008e-06 < Atom coordinates: 1 C 2.822873e+00 -2.833933e-02 3.779479e-03 1.493800e+00 -1.499652e-02 2.000014e-03 < Atom coordinates: 2 H -6.614438e-01 1.967425e+00 1.888914e-03 -3.500210e-01 1.041117e+00 9.995700e-04 < Atom coordinates: 3 H -6.956102e-01 -9.835511e-01 -1.738469e+00 -3.681011e-01 -5.204728e-01 -9.199582e-01 < Atom coordinates: 4 H -6.992112e-01 -9.841350e-01 1.703727e+00 -3.700066e-01 -5.207818e-01 9.015734e-01 < Atom coordinates: 5 H 3.499605e+00 9.826322e-01 -1.702038e+00 1.851911e+00 5.199866e-01 -9.006796e-01 < Atom coordinates: 6 H 3.458229e+00 9.901886e-01 1.719613e+00 1.830016e+00 5.239852e-01 9.099803e-01 < Atom coordinates: 7 H 3.514917e+00 -1.965510e+00 2.588474e-06 1.860014e+00 -1.040103e+00 1.369762e-06 > Atom coordinates: 0 C -1.811145e-05 3.780847e-02 -6.882477e-07 -9.584165e-06 2.000738e-02 -3.642050e-07 > Atom coordinates: 1 C 2.822983e+00 -2.835150e-02 3.779393e-03 1.493858e+00 -1.500297e-02 1.999969e-03 > Atom coordinates: 2 H -6.627881e-01 1.969108e+00 1.881352e-03 -3.507323e-01 1.042007e+00 9.955684e-04 > Atom coordinates: 3 H -6.970311e-01 -9.845068e-01 -1.739881e+00 -3.688529e-01 -5.209786e-01 -9.207052e-01 > Atom coordinates: 4 H -7.006458e-01 -9.851062e-01 1.705112e+00 -3.707658e-01 -5.212957e-01 9.023063e-01 > Atom coordinates: 5 H 3.500643e+00 9.840015e-01 -1.704321e+00 1.852460e+00 5.207111e-01 -9.018876e-01 > Atom coordinates: 6 H 3.459212e+00 9.915684e-01 1.721912e+00 1.830536e+00 5.247154e-01 9.111965e-01 > Atom coordinates: 7 H 3.515974e+00 -1.968173e+00 -1.481164e-06 1.860573e+00 -1.041512e+00 -7.837984e-07 < Center of Mass: 1.409688e+00 4.008515e-03 9.965586e-04 7.459748e-01 2.121215e-03 5.273561e-04 > Center of Mass: 1.409688e+00 4.008513e-03 9.965584e-04 7.459748e-01 2.121214e-03 5.273560e-04 < Atom momenta: 0 C -2.358200e-04 -1.451723e-03 -3.409492e-04 -1.964939e-02 -1.209629e-01 -2.840914e-02 < Atom momenta: 1 C -1.103165e-05 8.344149e-04 3.358681e-06 -9.191974e-04 6.952653e-02 2.798577e-04 < Atom momenta: 2 H -4.227834e-04 3.336732e-04 -8.660705e-06 -3.522787e-02 2.780289e-02 -7.216419e-04 < Atom momenta: 3 H -2.136814e-05 5.475036e-04 8.409593e-04 -1.780472e-03 4.562002e-02 7.007183e-02 < Atom momenta: 4 H -1.337541e-04 3.662356e-04 -5.351317e-04 -1.114488e-02 3.051610e-02 -4.458915e-02 < Atom momenta: 5 H 2.294377e-04 -2.705436e-04 4.105320e-04 1.911760e-02 -2.254269e-02 3.420704e-02 < Atom momenta: 6 H 3.168321e-04 -2.974808e-04 -3.977042e-04 2.639962e-02 -2.478720e-02 -3.313818e-02 < Atom momenta: 7 H 2.784874e-04 -6.207955e-05 2.759575e-05 2.320460e-02 -5.172697e-03 2.299380e-03 > Atom momenta: 0 C -2.293540e-03 1.773775e-03 -8.689050e-05 -1.911062e-01 1.477974e-01 -7.240037e-03 > Atom momenta: 1 C 1.401236e-02 -7.136528e-04 -7.559885e-06 1.167561e+00 -5.946418e-02 -6.299175e-04 > Atom momenta: 2 H -1.474978e-02 1.826361e-02 -8.925173e-05 -1.229006e+00 1.521791e+00 -7.436783e-03 > Atom momenta: 3 H -1.516546e-02 -9.634891e-03 -1.419647e-02 -1.263642e+00 -8.028146e-01 -1.182902e+00 > Atom momenta: 4 H -1.542341e-02 -9.980513e-03 1.421816e-02 -1.285135e+00 -8.316131e-01 1.184710e+00 > Atom momenta: 5 H 1.128419e-02 1.432071e-02 -2.391579e-02 9.402402e-01 1.193255e+00 -1.992752e+00 > Atom momenta: 6 H 1.079715e-02 1.440616e-02 2.409363e-02 8.996583e-01 1.200374e+00 2.007570e+00 > Atom momenta: 7 H 1.153850e-02 -2.843520e-02 -1.582658e-05 9.614301e-01 -2.369326e+00 -1.318729e-03 < Energy of MO: 0 occ -1.267358e+00 -3.448685e+01 < Energy of MO: 1 occ -8.274655e-01 -2.251666e+01 < Energy of MO: 2 occ -5.676766e-01 -1.544739e+01 < Energy of MO: 3 occ -5.623282e-01 -1.530185e+01 < Energy of MO: 4 occ -4.990281e-01 -1.357936e+01 < Energy of MO: 5 occ -4.428092e-01 -1.204955e+01 < Energy of MO: 6 occ -4.364825e-01 -1.187739e+01 < Energy of MO: 7 unocc 1.458297e-01 3.968260e+00 < Energy of MO: 8 unocc 1.466836e-01 3.991497e+00 < Energy of MO: 9 unocc 1.509551e-01 4.107729e+00 < Energy of MO: 10 unocc 1.540736e-01 4.192591e+00 < Energy of MO: 11 unocc 1.736425e-01 4.725092e+00 < Energy of MO: 12 unocc 1.783262e-01 4.852542e+00 < Energy of MO: 13 unocc 1.840225e-01 5.007546e+00 > Energy of MO: 0 occ -3.504682e+00 -9.536802e+01 > Energy of MO: 1 occ -3.061381e+00 -8.330509e+01 > Energy of MO: 2 occ -2.781773e+00 -7.569650e+01 > Energy of MO: 3 occ -2.779940e+00 -7.564662e+01 > Energy of MO: 4 occ -2.685452e+00 -7.307545e+01 > Energy of MO: 5 occ -2.626939e+00 -7.148323e+01 > Energy of MO: 6 occ -2.559359e+00 -6.964427e+01 > Energy of MO: 7 unocc -2.498996e+00 -6.800168e+01 > Energy of MO: 8 unocc -2.479658e+00 -6.747548e+01 > Energy of MO: 9 unocc -2.477663e+00 -6.742117e+01 > Energy of MO: 10 unocc -2.415866e+00 -6.573958e+01 > Energy of MO: 11 unocc -2.076400e+00 -5.650216e+01 > Energy of MO: 12 unocc -2.020087e+00 -5.496980e+01 > Energy of MO: 13 unocc -2.000952e+00 -5.444910e+01 < Electronic energy(SCF): -1.212597e+01 -3.299671e+02 > Electronic energy(SCF): 4.111603e+00 1.118833e+02 < Core repulsion energy: 2.185509e+01 5.947119e+02 > Core repulsion energy: 2.182791e+01 5.939725e+02 < Total Dipole moment(SCF): -1.747116e-02 -3.260837e-02 -1.358830e-02 3.941052e-02 -4.440727e-02 -8.288222e-02 -3.453801e-02 1.001716e-01 > Total Dipole moment(SCF): 6.589089e+00 -1.649605e-01 -1.817177e-02 6.591178e+00 1.674780e+01 -4.192879e-01 -4.618805e-02 1.675311e+01 < Electronic Dipole moment(SCF): 1.018114e-02 -2.135935e-02 5.087658e-04 2.366720e-02 2.587788e-02 -5.429006e-02 1.293154e-03 6.015602e-02 > Electronic Dipole moment(SCF): 6.618419e+00 -1.534763e-01 -4.040632e-03 6.620199e+00 1.682235e+01 -3.900979e-01 -1.027026e-02 1.682687e+01 < Core Dipole moment: -2.765230e-02 -1.124902e-02 -1.409706e-02 3.301389e-02 -7.028515e-02 -2.859216e-02 -3.583116e-02 8.391296e-02 > Core Dipole moment: -2.933001e-02 -1.148421e-02 -1.413114e-02 3.452283e-02 -7.454946e-02 -2.918997e-02 -3.591779e-02 8.774830e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.174011e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.159568e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 4.160117e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 3.676912e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 3.744611e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 3.752476e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 3.744057e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 4.257619e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -6.738193e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.527860e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Core kinetic: 1.151179e-05 3.132542e-04 < Core repulsion: 2.185509e+01 5.947119e+02 > Core kinetic: 1.860823e-02 5.063598e-01 > Core repulsion: 2.182791e+01 5.939725e+02 < (inc. core rep.): -1.212597e+01 -3.299671e+02 < Total: -1.212596e+01 -3.299667e+02 < Error: 1.819158e-09 4.950221e-08 > (inc. core rep.): 4.111603e+00 1.118833e+02 > Total: 4.130212e+00 1.123897e+02 > Error: 1.381667e-02 3.759738e-01 < Atom coordinates: 0 C -4.175033e-06 3.776882e-02 -6.036322e-06 -2.209332e-06 1.998640e-02 -3.194284e-06 < Atom coordinates: 1 C 2.822873e+00 -2.833112e-02 3.779512e-03 1.493800e+00 -1.499218e-02 2.000031e-03 < Atom coordinates: 2 H -6.614934e-01 1.967464e+00 1.887898e-03 -3.500472e-01 1.041137e+00 9.990328e-04 < Atom coordinates: 3 H -6.956127e-01 -9.834869e-01 -1.738371e+00 -3.681024e-01 -5.204389e-01 -9.199061e-01 < Atom coordinates: 4 H -6.992269e-01 -9.840921e-01 1.703664e+00 -3.700149e-01 -5.207591e-01 9.015402e-01 < Atom coordinates: 5 H 3.499632e+00 9.826005e-01 -1.701990e+00 1.851926e+00 5.199698e-01 -9.006542e-01 < Atom coordinates: 6 H 3.458266e+00 9.901537e-01 1.719567e+00 1.830035e+00 5.239668e-01 9.099556e-01 < Atom coordinates: 7 H 3.514949e+00 -1.965517e+00 5.823723e-06 1.860031e+00 -1.040107e+00 3.081782e-06 > Atom coordinates: 0 C -4.062843e-05 3.782592e-02 -1.540075e-06 -2.149964e-05 2.001662e-02 -8.149726e-07 > Atom coordinates: 1 C 2.823121e+00 -2.835853e-02 3.779318e-03 1.493931e+00 -1.500668e-02 1.999929e-03 > Atom coordinates: 2 H -6.645171e-01 1.971249e+00 1.870890e-03 -3.516473e-01 1.043140e+00 9.900326e-04 > Atom coordinates: 3 H -6.988088e-01 -9.856360e-01 -1.741544e+00 -3.697937e-01 -5.215761e-01 -9.215856e-01 > Atom coordinates: 4 H -7.024537e-01 -9.862759e-01 1.706778e+00 -3.717225e-01 -5.219147e-01 9.031880e-01 > Atom coordinates: 5 H 3.501965e+00 9.856800e-01 -1.707124e+00 1.853160e+00 5.215994e-01 -9.033710e-01 > Atom coordinates: 6 H 3.460478e+00 9.932570e-01 1.724736e+00 1.831206e+00 5.256089e-01 9.126909e-01 > Atom coordinates: 7 H 3.517326e+00 -1.971506e+00 -3.338810e-06 1.861289e+00 -1.043276e+00 -1.766822e-06 < Center of Mass: 1.409688e+00 4.008516e-03 9.965591e-04 7.459748e-01 2.121215e-03 5.273564e-04 > Center of Mass: 1.409688e+00 4.008511e-03 9.965585e-04 7.459748e-01 2.121213e-03 5.273560e-04 < Atom momenta: 0 C -3.535842e-04 -2.176391e-03 -5.111901e-04 -2.946194e-02 -1.813449e-01 -4.259424e-02 < Atom momenta: 1 C -1.658495e-05 1.251047e-03 5.050122e-06 -1.381919e-03 1.042418e-01 4.207948e-04 < Atom momenta: 2 H -6.339397e-04 5.000287e-04 -1.298307e-05 -5.282220e-02 4.166423e-02 -1.081797e-03 < Atom momenta: 3 H -3.226249e-05 8.208392e-04 1.260723e-03 -2.688229e-03 6.839535e-02 1.050481e-01 < Atom momenta: 4 H -2.007485e-04 5.490804e-04 -8.022190e-04 -1.672711e-02 4.575140e-02 -6.684385e-02 < Atom momenta: 5 H 3.442157e-04 -4.056120e-04 6.154471e-04 2.868132e-02 -3.379708e-02 5.128132e-02 < Atom momenta: 6 H 4.752806e-04 -4.460181e-04 -5.962166e-04 3.960213e-02 -3.716387e-02 -4.967896e-02 < Atom momenta: 7 H 4.176236e-04 -9.297338e-05 4.138890e-05 3.479794e-02 -7.746885e-03 3.448676e-03 > Atom momenta: 0 C -3.419494e-03 2.664053e-03 -1.289795e-04 -2.849248e-01 2.219787e-01 -1.074705e-02 > Atom momenta: 1 C 2.101009e-02 -1.071773e-03 -1.133443e-05 1.750639e+00 -8.930411e-02 -9.444266e-04 > Atom momenta: 2 H -2.211130e-02 2.735516e-02 -1.337285e-04 -1.842395e+00 2.279333e+00 -1.114275e-02 > Atom momenta: 3 H -2.273657e-02 -1.443494e-02 -2.126652e-02 -1.894495e+00 -1.202772e+00 -1.772005e+00 > Atom momenta: 4 H -2.312285e-02 -1.495204e-02 2.129780e-02 -1.926681e+00 -1.245859e+00 1.774611e+00 > Atom momenta: 5 H 1.690992e-02 2.146295e-02 -3.584319e-02 1.408997e+00 1.788372e+00 -2.986587e+00 > Atom momenta: 6 H 1.618009e-02 2.159119e-02 3.610979e-02 1.348185e+00 1.799057e+00 3.008801e+00 > Atom momenta: 7 H 1.729012e-02 -4.261460e-02 -2.383428e-05 1.440676e+00 -3.550806e+00 -1.985960e-03 < Energy of MO: 0 occ -1.267367e+00 -3.448710e+01 < Energy of MO: 1 occ -8.274822e-01 -2.251712e+01 < Energy of MO: 2 occ -5.676720e-01 -1.544726e+01 < Energy of MO: 3 occ -5.623341e-01 -1.530201e+01 < Energy of MO: 4 occ -4.990336e-01 -1.357950e+01 < Energy of MO: 5 occ -4.428078e-01 -1.204951e+01 < Energy of MO: 6 occ -4.364913e-01 -1.187763e+01 < Energy of MO: 7 unocc 1.458341e-01 3.968379e+00 < Energy of MO: 8 unocc 1.466918e-01 3.991719e+00 < Energy of MO: 9 unocc 1.509551e-01 4.107729e+00 < Energy of MO: 10 unocc 1.540801e-01 4.192768e+00 < Energy of MO: 11 unocc 1.736450e-01 4.725160e+00 < Energy of MO: 12 unocc 1.783349e-01 4.852777e+00 < Energy of MO: 13 unocc 1.840189e-01 5.007450e+00 > Energy of MO: 0 occ -3.500507e+00 -9.525440e+01 > Energy of MO: 1 occ -3.058238e+00 -8.321955e+01 > Energy of MO: 2 occ -2.778903e+00 -7.561841e+01 > Energy of MO: 3 occ -2.777076e+00 -7.556869e+01 > Energy of MO: 4 occ -2.682519e+00 -7.299563e+01 > Energy of MO: 5 occ -2.623958e+00 -7.140210e+01 > Energy of MO: 6 occ -2.556579e+00 -6.956860e+01 > Energy of MO: 7 unocc -2.496436e+00 -6.793203e+01 > Energy of MO: 8 unocc -2.476776e+00 -6.739703e+01 > Energy of MO: 9 unocc -2.474784e+00 -6.734285e+01 > Energy of MO: 10 unocc -2.412765e+00 -6.565520e+01 > Energy of MO: 11 unocc -2.073086e+00 -5.641200e+01 > Energy of MO: 12 unocc -2.016783e+00 -5.487990e+01 > Energy of MO: 13 unocc -1.997562e+00 -5.435686e+01 < Electronic energy(SCF): -1.212598e+01 -3.299673e+02 > Electronic energy(SCF): 4.086340e+00 1.111959e+02 < Core repulsion energy: 2.185524e+01 5.947161e+02 > Core repulsion energy: 2.180702e+01 5.934041e+02 < Total Dipole moment(SCF): -1.740193e-02 -3.253760e-02 -1.355330e-02 3.930922e-02 -4.423129e-02 -8.270235e-02 -3.444905e-02 9.991408e-02 > Total Dipole moment(SCF): 6.604366e+00 -1.655409e-01 -1.818532e-02 6.606465e+00 1.678663e+01 -4.207631e-01 -4.622249e-02 1.679196e+01 < Electronic Dipole moment(SCF): 1.022346e-02 -2.135584e-02 5.069730e-04 2.368223e-02 2.598545e-02 -5.428114e-02 1.288597e-03 6.019424e-02 > Electronic Dipole moment(SCF): 6.634975e+00 -1.539409e-01 -4.064334e-03 6.636762e+00 1.686443e+01 -3.912787e-01 -1.033051e-02 1.686897e+01 < Core Dipole moment: -2.762539e-02 -1.118176e-02 -1.406027e-02 3.295277e-02 -7.021675e-02 -2.842121e-02 -3.573765e-02 8.375761e-02 > Core Dipole moment: -3.060941e-02 -1.160006e-02 -1.412099e-02 3.564968e-02 -7.780137e-02 -2.948442e-02 -3.589198e-02 9.061246e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.173936e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.159486e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 4.159783e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 3.676795e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 3.744412e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 3.752253e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 3.743826e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 4.257150e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -6.813246e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.530438e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Core kinetic: 2.043683e-05 5.561189e-04 < Core repulsion: 2.185524e+01 5.947161e+02 > Core kinetic: 3.299554e-02 8.978614e-01 > Core repulsion: 2.180702e+01 5.934041e+02 < (inc. core rep.): -1.212598e+01 -3.299673e+02 < Total: -1.212596e+01 -3.299667e+02 < Error: 3.230431e-09 8.790521e-08 > (inc. core rep.): 4.086340e+00 1.111959e+02 > Total: 4.119335e+00 1.120937e+02 > Error: 2.469304e-02 6.719372e-01 < Atom coordinates: 0 C -7.420147e-06 3.774885e-02 -1.072780e-05 -3.926572e-06 1.997583e-02 -5.676908e-06 < Atom coordinates: 1 C 2.822873e+00 -2.831964e-02 3.779558e-03 1.493800e+00 -1.498611e-02 2.000056e-03 < Atom coordinates: 2 H -6.615627e-01 1.967519e+00 1.886478e-03 -3.500839e-01 1.041166e+00 9.982812e-04 < Atom coordinates: 3 H -6.956162e-01 -9.833971e-01 -1.738233e+00 -3.681043e-01 -5.203913e-01 -9.198331e-01 < Atom coordinates: 4 H -6.992489e-01 -9.840320e-01 1.703576e+00 -3.700266e-01 -5.207273e-01 9.014938e-01 < Atom coordinates: 5 H 3.499670e+00 9.825561e-01 -1.701922e+00 1.851946e+00 5.199463e-01 -9.006185e-01 < Atom coordinates: 6 H 3.458318e+00 9.901049e-01 1.719502e+00 1.830063e+00 5.239410e-01 9.099211e-01 < Atom coordinates: 7 H 3.514995e+00 -1.965527e+00 1.035246e-05 1.860055e+00 -1.040112e+00 5.478284e-06 > Atom coordinates: 0 C -7.192253e-05 3.785039e-02 -2.717942e-06 -3.805976e-05 2.002956e-02 -1.438273e-06 > Atom coordinates: 1 C 2.823314e+00 -2.836837e-02 3.779214e-03 1.494033e+00 -1.501189e-02 1.999874e-03 > Atom coordinates: 2 H -6.669359e-01 1.974240e+00 1.856266e-03 -3.529273e-01 1.044723e+00 9.822937e-04 > Atom coordinates: 3 H -7.012961e-01 -9.872146e-01 -1.743870e+00 -3.711099e-01 -5.224115e-01 -9.228162e-01 > Atom coordinates: 4 H -7.049833e-01 -9.879110e-01 1.709107e+00 -3.730611e-01 -5.227800e-01 9.044204e-01 > Atom coordinates: 5 H 3.503815e+00 9.880276e-01 -1.711044e+00 1.854139e+00 5.228417e-01 -9.054456e-01 > Atom coordinates: 6 H 3.462247e+00 9.956186e-01 1.728685e+00 1.832142e+00 5.268587e-01 9.147809e-01 > Atom coordinates: 7 H 3.519217e+00 -1.976167e+00 -5.952144e-06 1.862289e+00 -1.045742e+00 -3.149739e-06 < Center of Mass: 1.409688e+00 4.008517e-03 9.965598e-04 7.459748e-01 2.121216e-03 5.273567e-04 > Center of Mass: 1.409688e+00 4.008509e-03 9.965587e-04 7.459748e-01 2.121212e-03 5.273561e-04 < Atom momenta: 0 C -4.711687e-04 -2.899638e-03 -6.811527e-04 -3.925951e-02 -2.416085e-01 -5.675616e-02 < Atom momenta: 1 C -2.219054e-05 1.666995e-03 6.756186e-06 -1.848997e-03 1.389002e-01 5.629503e-04 < Atom momenta: 2 H -8.448142e-04 6.658089e-04 -1.729508e-05 -7.039304e-02 5.547766e-02 -1.441089e-03 < Atom momenta: 3 H -4.340994e-05 1.093678e-03 1.679627e-03 -3.617077e-03 9.112931e-02 1.399527e-01 < Atom momenta: 4 H -2.678847e-04 7.316008e-04 -1.068732e-03 -2.232114e-02 6.095968e-02 -8.905067e-02 < Atom momenta: 5 H 4.590665e-04 -5.404382e-04 8.199417e-04 3.825112e-02 -4.503130e-02 6.832057e-02 < Atom momenta: 6 H 6.337705e-04 -5.943138e-04 -7.943221e-04 5.280809e-02 -4.952041e-02 -6.618584e-02 < Atom momenta: 7 H 5.566311e-04 -1.236931e-04 5.517651e-05 4.638055e-02 -1.030657e-02 4.597510e-03 > Atom momenta: 0 C -4.520223e-03 3.558356e-03 -1.696417e-04 -3.766416e-01 2.964954e-01 -1.413517e-02 > Atom momenta: 1 C 2.799727e-02 -1.431430e-03 -1.509458e-05 2.332836e+00 -1.192720e-01 -1.257736e-03 > Atom momenta: 2 H -2.945683e-02 3.639869e-02 -1.778888e-04 -2.454451e+00 3.032873e+00 -1.482235e-02 > Atom momenta: 3 H -3.029372e-02 -1.921427e-02 -2.830291e-02 -2.524184e+00 -1.601004e+00 -2.358303e+00 > Atom momenta: 4 H -3.080765e-02 -1.990114e-02 2.834233e-02 -2.567007e+00 -1.658236e+00 2.361587e+00 > Atom momenta: 5 H 2.251611e-02 2.858363e-02 -4.773435e-02 1.876126e+00 2.381694e+00 -3.977402e+00 > Atom momenta: 6 H 2.154434e-02 2.875477e-02 4.808953e-02 1.795154e+00 2.395954e+00 4.006997e+00 > Atom momenta: 7 H 2.302069e-02 -5.674863e-02 -3.197318e-05 1.918169e+00 -4.728505e+00 -2.664123e-03 < Energy of MO: 0 occ -1.267379e+00 -3.448742e+01 < Energy of MO: 1 occ -8.275036e-01 -2.251770e+01 < Energy of MO: 2 occ -5.676661e-01 -1.544710e+01 < Energy of MO: 3 occ -5.623417e-01 -1.530222e+01 < Energy of MO: 4 occ -4.990405e-01 -1.357969e+01 < Energy of MO: 5 occ -4.428061e-01 -1.204946e+01 < Energy of MO: 6 occ -4.365025e-01 -1.187793e+01 < Energy of MO: 7 unocc 1.458396e-01 3.968529e+00 < Energy of MO: 8 unocc 1.467023e-01 3.992006e+00 < Energy of MO: 9 unocc 1.509551e-01 4.107731e+00 < Energy of MO: 10 unocc 1.540885e-01 4.192996e+00 < Energy of MO: 11 unocc 1.736482e-01 4.725247e+00 < Energy of MO: 12 unocc 1.783460e-01 4.853079e+00 < Energy of MO: 13 unocc 1.840145e-01 5.007328e+00 > Energy of MO: 0 occ -3.495133e+00 -9.510817e+01 > Energy of MO: 1 occ -3.054185e+00 -8.310928e+01 > Energy of MO: 2 occ -2.775202e+00 -7.551770e+01 > Energy of MO: 3 occ -2.773383e+00 -7.546819e+01 > Energy of MO: 4 occ -2.678736e+00 -7.289271e+01 > Energy of MO: 5 occ -2.620107e+00 -7.129731e+01 > Energy of MO: 6 occ -2.552995e+00 -6.947108e+01 > Energy of MO: 7 unocc -2.493133e+00 -6.784216e+01 > Energy of MO: 8 unocc -2.473061e+00 -6.729594e+01 > Energy of MO: 9 unocc -2.471075e+00 -6.724191e+01 > Energy of MO: 10 unocc -2.408762e+00 -6.554626e+01 > Energy of MO: 11 unocc -2.068815e+00 -5.629578e+01 > Energy of MO: 12 unocc -2.012526e+00 -5.476405e+01 > Energy of MO: 13 unocc -1.993195e+00 -5.423803e+01 < Electronic energy(SCF): -1.212599e+01 -3.299676e+02 > Electronic energy(SCF): 4.053807e+00 1.103106e+02 < Core repulsion energy: 2.185543e+01 5.947214e+02 > Core repulsion energy: 2.178028e+01 5.926764e+02 < Total Dipole moment(SCF): -1.731287e-02 -3.244630e-02 -1.350794e-02 3.917859e-02 -4.400493e-02 -8.247028e-02 -3.433377e-02 9.958207e-02 > Total Dipole moment(SCF): 6.624063e+00 -1.662891e-01 -1.819903e-02 6.626175e+00 1.683669e+01 -4.226649e-01 -4.625734e-02 1.684206e+01 < Electronic Dipole moment(SCF): 1.027794e-02 -2.135091e-02 5.050624e-04 2.370132e-02 2.612392e-02 -5.426862e-02 1.283741e-03 6.024276e-02 > Electronic Dipole moment(SCF): 6.656319e+00 -1.545398e-01 -4.090916e-03 6.658114e+00 1.691868e+01 -3.928011e-01 -1.039807e-02 1.692324e+01 < Core Dipole moment: -2.759081e-02 -1.109538e-02 -1.401301e-02 3.287437e-02 -7.012885e-02 -2.820166e-02 -3.561751e-02 8.355834e-02 > Core Dipole moment: -3.225618e-02 -1.174931e-02 -1.410812e-02 3.711532e-02 -8.198706e-02 -2.986378e-02 -3.585927e-02 9.433774e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.173841e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.159390e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 4.159400e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 3.676617e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 3.744148e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 3.751983e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 3.743544e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 4.256621e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -6.910285e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.533739e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Core kinetic: 3.187528e-05 8.673774e-04 < Core repulsion: 2.185543e+01 5.947214e+02 > Core kinetic: 5.138456e-02 1.398256e+00 > Core repulsion: 2.178028e+01 5.926764e+02 < (inc. core rep.): -1.212599e+01 -3.299676e+02 < Total: -1.212596e+01 -3.299667e+02 < Error: 5.011284e-09 1.363651e-07 > (inc. core rep.): 4.053807e+00 1.103106e+02 > Total: 4.105192e+00 1.117088e+02 > Error: 3.883652e-02 1.056804e+00 < Atom coordinates: 0 C -1.158961e-05 3.772319e-02 -1.675533e-05 -6.132957e-06 1.996225e-02 -8.866536e-06 < Atom coordinates: 1 C 2.822872e+00 -2.830489e-02 3.779618e-03 1.493800e+00 -1.497830e-02 2.000088e-03 < Atom coordinates: 2 H -6.616519e-01 1.967589e+00 1.884654e-03 -3.501311e-01 1.041203e+00 9.973160e-04 < Atom coordinates: 3 H -6.956209e-01 -9.832818e-01 -1.738056e+00 -3.681067e-01 -5.203303e-01 -9.197394e-01 < Atom coordinates: 4 H -6.992772e-01 -9.839549e-01 1.703464e+00 -3.700415e-01 -5.206865e-01 9.014341e-01 < Atom coordinates: 5 H 3.499718e+00 9.824991e-01 -1.701836e+00 1.851971e+00 5.199161e-01 -9.005728e-01 < Atom coordinates: 6 H 3.458385e+00 9.900422e-01 1.719418e+00 1.830098e+00 5.239078e-01 9.098767e-01 < Atom coordinates: 7 H 3.515054e+00 -1.965540e+00 1.617407e-05 1.860086e+00 -1.040119e+00 8.558949e-06 > Atom coordinates: 0 C -1.117612e-04 3.788192e-02 -4.209653e-06 -5.914148e-05 2.004625e-02 -2.227652e-06 > Atom coordinates: 1 C 2.823562e+00 -2.838105e-02 3.779081e-03 1.494164e+00 -1.501861e-02 1.999803e-03 > Atom coordinates: 2 H -6.700427e-01 1.978077e+00 1.837521e-03 -3.545713e-01 1.046753e+00 9.723742e-04 > Atom coordinates: 3 H -7.044915e-01 -9.892403e-01 -1.746854e+00 -3.728008e-01 -5.234834e-01 -9.243951e-01 > Atom coordinates: 4 H -7.082328e-01 -9.900091e-01 1.712095e+00 -3.747807e-01 -5.238902e-01 9.060015e-01 > Atom coordinates: 5 H 3.506189e+00 9.910419e-01 -1.716078e+00 1.855395e+00 5.244368e-01 -9.081094e-01 > Atom coordinates: 6 H 3.464519e+00 9.986510e-01 1.733757e+00 1.833345e+00 5.284633e-01 9.174645e-01 > Atom coordinates: 7 H 3.521644e+00 -1.982151e+00 -9.336534e-06 1.863574e+00 -1.048909e+00 -4.940681e-06 < Center of Mass: 1.409688e+00 4.008519e-03 9.965607e-04 7.459748e-01 2.121217e-03 5.273572e-04 > Center of Mass: 1.409688e+00 4.008507e-03 9.965589e-04 7.459748e-01 2.121210e-03 5.273563e-04 < Atom momenta: 0 C -5.885123e-04 -3.620993e-03 -8.507448e-04 -4.903702e-02 -3.017145e-01 -7.088719e-02 < Atom momenta: 1 C -2.786731e-05 2.082034e-03 8.481793e-06 -2.322007e-03 1.734828e-01 7.067342e-04 < Atom momenta: 2 H -1.055313e-03 8.308238e-04 -2.159312e-05 -8.793260e-02 6.922731e-02 -1.799218e-03 < Atom momenta: 3 H -5.489496e-05 1.365856e-03 2.097387e-03 -4.574051e-03 1.138082e-01 1.747620e-01 < Atom momenta: 4 H -3.352099e-04 9.136898e-04 -1.334479e-03 -2.793092e-02 7.613200e-02 -1.111937e-01 < Atom momenta: 5 H 5.740147e-04 -6.749423e-04 1.023876e-03 4.782902e-02 -5.623868e-02 8.531314e-02 < Atom momenta: 6 H 7.923160e-04 -7.422880e-04 -9.918855e-04 6.601869e-02 -6.185017e-02 -8.264756e-02 < Atom momenta: 7 H 6.954670e-04 -1.541813e-04 6.895676e-05 5.794888e-02 -1.284696e-02 5.745732e-03 > Atom momenta: 0 C -5.586920e-03 4.457922e-03 -2.085952e-04 -4.655227e-01 3.714505e-01 -1.738092e-02 > Atom momenta: 1 C 3.496969e-02 -1.793083e-03 -1.883885e-05 2.913803e+00 -1.494063e-01 -1.569723e-03 > Atom momenta: 2 H -3.678109e-02 4.537864e-02 -2.215032e-04 -3.064736e+00 3.781116e+00 -1.845646e-02 > Atom momenta: 3 H -3.783223e-02 -2.396619e-02 -3.529467e-02 -3.152321e+00 -1.996951e+00 -2.940882e+00 > Atom momenta: 4 H -3.847302e-02 -2.482047e-02 3.534037e-02 -3.205714e+00 -2.068133e+00 2.944690e+00 > Atom momenta: 5 H 2.809640e-02 3.567593e-02 -5.957778e-02 2.341095e+00 2.972650e+00 -4.964240e+00 > Atom momenta: 6 H 2.688380e-02 3.589014e-02 6.002131e-02 2.240058e+00 2.990499e+00 5.001197e+00 > Atom momenta: 7 H 2.872338e-02 -7.082290e-02 -4.030200e-05 2.393338e+00 -5.901225e+00 -3.358111e-03 MPI processes: 1 MKL_NUM_THREADS:2 OMP_NUM_THREADS:2 command: ../src/molds < c2h6_pm3_force.in > temp.dat command: diff c2h6_pm3_force.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < Energy of MO: 0 occ -1.267346e+00 -3.448652e+01 < Energy of MO: 1 occ -8.274441e-01 -2.251608e+01 < Energy of MO: 2 occ -5.676823e-01 -1.544755e+01 < Energy of MO: 3 occ -5.623206e-01 -1.530165e+01 < Energy of MO: 4 occ -4.990213e-01 -1.357917e+01 < Energy of MO: 5 occ -4.428108e-01 -1.204959e+01 < Energy of MO: 6 occ -4.364713e-01 -1.187708e+01 < Energy of MO: 7 unocc 1.458240e-01 3.968104e+00 < Energy of MO: 8 unocc 1.466731e-01 3.991211e+00 < Energy of MO: 9 unocc 1.509548e-01 4.107723e+00 < Energy of MO: 10 unocc 1.540652e-01 4.192360e+00 < Energy of MO: 11 unocc 1.736394e-01 4.725006e+00 < Energy of MO: 12 unocc 1.783150e-01 4.852237e+00 < Energy of MO: 13 unocc 1.840269e-01 5.007667e+00 > Energy of MO: 0 occ -3.510045e+00 -9.551394e+01 > Energy of MO: 1 occ -3.065410e+00 -8.341473e+01 > Energy of MO: 2 occ -2.785450e+00 -7.579655e+01 > Energy of MO: 3 occ -2.783610e+00 -7.574649e+01 > Energy of MO: 4 occ -2.689211e+00 -7.317775e+01 > Energy of MO: 5 occ -2.630753e+00 -7.158701e+01 > Energy of MO: 6 occ -2.562924e+00 -6.974127e+01 > Energy of MO: 7 unocc -2.502274e+00 -6.809087e+01 > Energy of MO: 8 unocc -2.483355e+00 -6.757607e+01 > Energy of MO: 9 unocc -2.481353e+00 -6.752159e+01 > Energy of MO: 10 unocc -2.419834e+00 -6.584756e+01 > Energy of MO: 11 unocc -2.080647e+00 -5.661773e+01 > Energy of MO: 12 unocc -2.024323e+00 -5.508507e+01 > Energy of MO: 13 unocc -2.005299e+00 -5.456740e+01 < Electronic energy(SCF): -1.212596e+01 -3.299667e+02 > Electronic energy(SCF): 4.144028e+00 1.127656e+02 < Total Dipole moment(SCF): -1.756247e-02 -3.270272e-02 -1.363573e-02 3.954543e-02 -4.463936e-02 -8.312204e-02 -3.465858e-02 1.005145e-01 > Total Dipole moment(SCF): 6.569508e+00 -1.642166e-01 -1.821230e-02 6.571585e+00 1.669803e+01 -4.173971e-01 -4.629105e-02 1.670331e+01 < Electronic Dipole moment(SCF): 1.012444e-02 -2.136713e-02 5.086683e-04 2.364989e-02 2.573377e-02 -5.430985e-02 1.292906e-03 6.011205e-02 > Electronic Dipole moment(SCF): 6.597195e+00 -1.528810e-01 -4.067894e-03 6.598967e+00 1.676840e+01 -3.885849e-01 -1.033956e-02 1.677291e+01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.174044e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.159704e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 4.160154e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 3.677095e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 3.744781e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 3.752872e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 3.744436e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 4.258139e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -6.642274e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.524534e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < (inc. core rep.): -1.212596e+01 -3.299667e+02 < Total: -1.212596e+01 -3.299667e+02 > (inc. core rep.): 4.144028e+00 1.127656e+02 > Total: 4.144028e+00 1.127656e+02 < Energy of MO: 0 occ -1.267348e+00 -3.448656e+01 < Energy of MO: 1 occ -8.274465e-01 -2.251615e+01 < Energy of MO: 2 occ -5.676818e-01 -1.544753e+01 < Energy of MO: 3 occ -5.623215e-01 -1.530167e+01 < Energy of MO: 4 occ -4.990221e-01 -1.357919e+01 < Energy of MO: 5 occ -4.428107e-01 -1.204959e+01 < Energy of MO: 6 occ -4.364726e-01 -1.187712e+01 < Energy of MO: 7 unocc 1.458246e-01 3.968121e+00 < Energy of MO: 8 unocc 1.466743e-01 3.991243e+00 < Energy of MO: 9 unocc 1.509549e-01 4.107726e+00 < Energy of MO: 10 unocc 1.540662e-01 4.192387e+00 < Energy of MO: 11 unocc 1.736397e-01 4.725015e+00 < Energy of MO: 12 unocc 1.783163e-01 4.852272e+00 < Energy of MO: 13 unocc 1.840265e-01 5.007655e+00 > Energy of MO: 0 occ -3.509450e+00 -9.549775e+01 > Energy of MO: 1 occ -3.064964e+00 -8.340258e+01 > Energy of MO: 2 occ -2.785042e+00 -7.578547e+01 > Energy of MO: 3 occ -2.783203e+00 -7.573542e+01 > Energy of MO: 4 occ -2.688795e+00 -7.316641e+01 > Energy of MO: 5 occ -2.630331e+00 -7.157551e+01 > Energy of MO: 6 occ -2.562529e+00 -6.973052e+01 > Energy of MO: 7 unocc -2.501910e+00 -6.808099e+01 > Energy of MO: 8 unocc -2.482945e+00 -6.756492e+01 > Energy of MO: 9 unocc -2.480944e+00 -6.751046e+01 > Energy of MO: 10 unocc -2.419395e+00 -6.583560e+01 > Energy of MO: 11 unocc -2.080176e+00 -5.660492e+01 > Energy of MO: 12 unocc -2.023853e+00 -5.507229e+01 > Energy of MO: 13 unocc -2.004817e+00 -5.455429e+01 < Electronic energy(SCF): -1.212596e+01 -3.299668e+02 > Electronic energy(SCF): 4.140428e+00 1.126677e+02 < Core repulsion energy: 2.185491e+01 5.947072e+02 > Core repulsion energy: 2.185189e+01 5.946248e+02 < Total Dipole moment(SCF): -1.755173e-02 -3.269115e-02 -1.362974e-02 3.952903e-02 -4.461205e-02 -8.309264e-02 -3.464336e-02 1.004728e-01 > Total Dipole moment(SCF): 6.571679e+00 -1.642990e-01 -1.820391e-02 6.573758e+00 1.670355e+01 -4.176066e-01 -4.626973e-02 1.670883e+01 < Electronic Dipole moment(SCF): 1.013134e-02 -2.136519e-02 5.093971e-04 2.365111e-02 2.575130e-02 -5.430492e-02 1.294759e-03 6.011514e-02 > Electronic Dipole moment(SCF): 6.599549e+00 -1.529470e-01 -4.060994e-03 6.601322e+00 1.677438e+01 -3.887525e-01 -1.032202e-02 1.677889e+01 < Core Dipole moment: -2.768307e-02 -1.132596e-02 -1.413914e-02 3.308390e-02 -7.036335e-02 -2.878773e-02 -3.593811e-02 8.409092e-02 > Core Dipole moment: -2.786938e-02 -1.135208e-02 -1.414292e-02 3.325047e-02 -7.083690e-02 -2.885412e-02 -3.594771e-02 8.451429e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.174060e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.159674e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 4.160252e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 3.677078e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 3.744795e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 3.752786e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 3.744364e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 4.258069e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -6.652898e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.524904e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Core kinetic: 1.281139e-06 3.486183e-05 < Core repulsion: 2.185491e+01 5.947072e+02 > Core kinetic: 2.073752e-03 5.643012e-02 > Core repulsion: 2.185189e+01 5.946248e+02 < (inc. core rep.): -1.212596e+01 -3.299668e+02 < Total: -1.212596e+01 -3.299667e+02 < Error: 2.012719e-10 5.476931e-09 > (inc. core rep.): 4.140428e+00 1.126677e+02 > Total: 4.142502e+00 1.127241e+02 > Error: 1.526184e-03 4.152990e-02 < Atom coordinates: 0 C -4.640362e-07 3.779167e-02 -6.709531e-07 -2.455574e-07 1.999849e-02 -3.550531e-07 < Atom coordinates: 1 C 2.822873e+00 -2.834425e-02 3.779459e-03 1.493800e+00 -1.499913e-02 2.000003e-03 < Atom coordinates: 2 H -6.614141e-01 1.967402e+00 1.889523e-03 -3.500052e-01 1.041104e+00 9.998925e-04 < Atom coordinates: 3 H -6.956087e-01 -9.835896e-01 -1.738528e+00 -3.681003e-01 -5.204932e-01 -9.199896e-01 < Atom coordinates: 4 H -6.992018e-01 -9.841608e-01 1.703765e+00 -3.700017e-01 -5.207955e-01 9.015934e-01 < Atom coordinates: 5 H 3.499589e+00 9.826513e-01 -1.702067e+00 1.851903e+00 5.199966e-01 -9.006949e-01 < Atom coordinates: 6 H 3.458206e+00 9.902095e-01 1.719641e+00 1.830004e+00 5.239963e-01 9.099951e-01 < Atom coordinates: 7 H 3.514897e+00 -1.965506e+00 6.471440e-07 1.860003e+00 -1.040101e+00 3.424538e-07 > Atom coordinates: 0 C -4.535988e-06 3.779801e-02 -1.727171e-07 -2.400342e-06 2.000184e-02 -9.139793e-08 > Atom coordinates: 1 C 2.822901e+00 -2.834729e-02 3.779437e-03 1.493815e+00 -1.500074e-02 1.999992e-03 > Atom coordinates: 2 H -6.617502e-01 1.967823e+00 1.887633e-03 -3.501831e-01 1.041327e+00 9.988922e-04 > Atom coordinates: 3 H -6.959640e-01 -9.838286e-01 -1.738881e+00 -3.682883e-01 -5.206197e-01 -9.201764e-01 > Atom coordinates: 4 H -6.995605e-01 -9.844037e-01 1.704111e+00 -3.701915e-01 -5.209240e-01 9.017766e-01 > Atom coordinates: 5 H 3.499849e+00 9.829937e-01 -1.702638e+00 1.852040e+00 5.201778e-01 -9.009970e-01 > Atom coordinates: 6 H 3.458452e+00 9.905546e-01 1.720216e+00 1.830134e+00 5.241789e-01 9.102992e-01 > Atom coordinates: 7 H 3.515161e+00 -1.966171e+00 -3.699632e-07 1.860143e+00 -1.040453e+00 -1.957761e-07 < Center of Mass: 1.409688e+00 4.008514e-03 9.965584e-04 7.459748e-01 2.121214e-03 5.273560e-04 > Center of Mass: 1.409688e+00 4.008514e-03 9.965583e-04 7.459748e-01 2.121214e-03 5.273559e-04 < Atom momenta: 0 C -1.179384e-04 -7.261023e-04 -1.705218e-04 -9.827066e-03 -6.050152e-02 -1.420850e-02 < Atom momenta: 1 C -5.509513e-06 4.173238e-04 1.676903e-06 -4.590730e-04 3.477296e-02 1.397257e-04 < Atom momenta: 2 H -2.114388e-04 1.669333e-04 -4.331814e-06 -1.761786e-02 1.390949e-02 -3.609427e-04 < Atom momenta: 3 H -1.064211e-05 2.738355e-04 4.206231e-04 -8.867395e-04 2.281699e-02 3.504787e-02 < Atom momenta: 4 H -6.685366e-05 1.831729e-04 -2.676615e-04 -5.570494e-03 1.526264e-02 -2.230255e-02 < Atom momenta: 5 H 1.147073e-04 -1.353128e-04 2.053364e-04 9.557837e-03 -1.127476e-02 1.710938e-02 < Atom momenta: 6 H 1.584099e-04 -1.487813e-04 -1.989201e-04 1.319930e-02 -1.239701e-02 -1.657476e-02 < Atom momenta: 7 H 1.392653e-04 -3.106912e-05 1.379886e-05 1.160410e-02 -2.588793e-03 1.149772e-03 > Atom momenta: 0 C -1.150915e-03 8.862081e-04 -4.373558e-05 -9.589848e-02 7.384213e-02 -3.644210e-03 > Atom momenta: 1 C 7.007838e-03 -3.565681e-04 -3.780632e-06 5.839189e-01 -2.971057e-02 -3.150162e-04 > Atom momenta: 2 H -7.377567e-03 9.139872e-03 -4.464324e-05 -6.147261e-01 7.615678e-01 -3.719839e-03 > Atom momenta: 3 H -7.585053e-03 -4.820937e-03 -7.103879e-03 -6.320146e-01 -4.016982e-01 -5.919214e-01 > Atom momenta: 4 H -7.714164e-03 -4.994006e-03 7.114985e-03 -6.427726e-01 -4.161190e-01 5.928467e-01 > Atom momenta: 5 H 5.645373e-03 7.163996e-03 -1.196402e-02 4.703933e-01 5.969305e-01 -9.968865e-01 > Atom momenta: 6 H 5.401707e-03 7.206708e-03 1.205297e-02 4.500901e-01 6.004895e-01 1.004298e+00 > Atom momenta: 7 H 5.772781e-03 -1.422527e-02 -7.895917e-06 4.810094e-01 -1.185302e+00 -6.579169e-04 < Energy of MO: 0 occ -1.267351e+00 -3.448667e+01 < Energy of MO: 1 occ -8.274536e-01 -2.251634e+01 < Energy of MO: 2 occ -5.676798e-01 -1.544748e+01 < Energy of MO: 3 occ -5.623240e-01 -1.530174e+01 < Energy of MO: 4 occ -4.990243e-01 -1.357925e+01 < Energy of MO: 5 occ -4.428101e-01 -1.204957e+01 < Energy of MO: 6 occ -4.364763e-01 -1.187722e+01 < Energy of MO: 7 unocc 1.458265e-01 3.968174e+00 < Energy of MO: 8 unocc 1.466778e-01 3.991338e+00 < Energy of MO: 9 unocc 1.509550e-01 4.107727e+00 < Energy of MO: 10 unocc 1.540690e-01 4.192463e+00 < Energy of MO: 11 unocc 1.736408e-01 4.725044e+00 < Energy of MO: 12 unocc 1.783200e-01 4.852373e+00 < Energy of MO: 13 unocc 1.840249e-01 5.007614e+00 > Energy of MO: 0 occ -3.507662e+00 -9.544912e+01 > Energy of MO: 1 occ -3.063622e+00 -8.336605e+01 > Energy of MO: 2 occ -2.783818e+00 -7.575214e+01 > Energy of MO: 3 occ -2.781981e+00 -7.570216e+01 > Energy of MO: 4 occ -2.687542e+00 -7.313234e+01 > Energy of MO: 5 occ -2.629061e+00 -7.154096e+01 > Energy of MO: 6 occ -2.561341e+00 -6.969820e+01 > Energy of MO: 7 unocc -2.500819e+00 -6.805129e+01 > Energy of MO: 8 unocc -2.481714e+00 -6.753141e+01 > Energy of MO: 9 unocc -2.479714e+00 -6.747700e+01 > Energy of MO: 10 unocc -2.418073e+00 -6.579964e+01 > Energy of MO: 11 unocc -2.078761e+00 -5.656642e+01 > Energy of MO: 12 unocc -2.022442e+00 -5.503389e+01 > Energy of MO: 13 unocc -2.003369e+00 -5.451487e+01 < Electronic energy(SCF): -1.212596e+01 -3.299669e+02 > Electronic energy(SCF): 4.129625e+00 1.123737e+02 < Core repulsion energy: 2.185498e+01 5.947090e+02 > Core repulsion energy: 2.184288e+01 5.943799e+02 < Total Dipole moment(SCF): -1.752109e-02 -3.265970e-02 -1.361395e-02 3.948397e-02 -4.453417e-02 -8.301270e-02 -3.460321e-02 1.003583e-01 > Total Dipole moment(SCF): 6.578201e+00 -1.645469e-01 -1.818947e-02 6.580284e+00 1.672012e+01 -4.182365e-01 -4.623303e-02 1.672542e+01 < Electronic Dipole moment(SCF): 1.015044e-02 -2.136260e-02 5.094084e-04 2.365696e-02 2.579984e-02 -5.429833e-02 1.294787e-03 6.013001e-02 > Electronic Dipole moment(SCF): 6.606618e+00 -1.531453e-01 -4.050993e-03 6.608394e+00 1.679235e+01 -3.892566e-01 -1.029660e-02 1.679687e+01 < Core Dipole moment: -2.767153e-02 -1.129710e-02 -1.412336e-02 3.305763e-02 -7.033402e-02 -2.871436e-02 -3.589800e-02 8.402413e-02 > Core Dipole moment: -2.841692e-02 -1.140160e-02 -1.413848e-02 3.372557e-02 -7.222862e-02 -2.897998e-02 -3.593644e-02 8.572187e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.174053e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.159623e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 4.160254e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 3.677019e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 3.744744e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 3.752639e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 3.744225e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 4.257880e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -6.684824e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.526014e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Core kinetic: 5.121469e-06 1.393634e-04 < Core repulsion: 2.185498e+01 5.947090e+02 > Core kinetic: 8.285730e-03 2.254680e-01 > Core repulsion: 2.184288e+01 5.943799e+02 < (inc. core rep.): -1.212596e+01 -3.299669e+02 < Total: -1.212596e+01 -3.299667e+02 < Error: 8.029879e-10 2.185059e-08 > (inc. core rep.): 4.129625e+00 1.123737e+02 > Total: 4.137911e+00 1.125992e+02 > Error: 6.117656e-03 1.664712e-01 < Atom coordinates: 0 C -1.855946e-06 3.778310e-02 -2.683427e-06 -9.821242e-07 1.999395e-02 -1.420008e-06 < Atom coordinates: 1 C 2.822873e+00 -2.833933e-02 3.779479e-03 1.493800e+00 -1.499652e-02 2.000014e-03 < Atom coordinates: 2 H -6.614438e-01 1.967425e+00 1.888914e-03 -3.500210e-01 1.041117e+00 9.995700e-04 < Atom coordinates: 3 H -6.956102e-01 -9.835511e-01 -1.738469e+00 -3.681011e-01 -5.204728e-01 -9.199582e-01 < Atom coordinates: 4 H -6.992112e-01 -9.841350e-01 1.703727e+00 -3.700066e-01 -5.207818e-01 9.015734e-01 < Atom coordinates: 5 H 3.499605e+00 9.826322e-01 -1.702038e+00 1.851911e+00 5.199866e-01 -9.006796e-01 < Atom coordinates: 6 H 3.458229e+00 9.901886e-01 1.719613e+00 1.830016e+00 5.239852e-01 9.099803e-01 < Atom coordinates: 7 H 3.514917e+00 -1.965510e+00 2.588474e-06 1.860014e+00 -1.040103e+00 1.369762e-06 > Atom coordinates: 0 C -1.811145e-05 3.780847e-02 -6.882477e-07 -9.584165e-06 2.000738e-02 -3.642050e-07 > Atom coordinates: 1 C 2.822983e+00 -2.835150e-02 3.779393e-03 1.493858e+00 -1.500297e-02 1.999969e-03 > Atom coordinates: 2 H -6.627881e-01 1.969108e+00 1.881352e-03 -3.507323e-01 1.042007e+00 9.955684e-04 > Atom coordinates: 3 H -6.970311e-01 -9.845068e-01 -1.739881e+00 -3.688529e-01 -5.209786e-01 -9.207052e-01 > Atom coordinates: 4 H -7.006458e-01 -9.851062e-01 1.705112e+00 -3.707658e-01 -5.212957e-01 9.023063e-01 > Atom coordinates: 5 H 3.500643e+00 9.840015e-01 -1.704321e+00 1.852460e+00 5.207111e-01 -9.018876e-01 > Atom coordinates: 6 H 3.459212e+00 9.915684e-01 1.721912e+00 1.830536e+00 5.247154e-01 9.111965e-01 > Atom coordinates: 7 H 3.515974e+00 -1.968173e+00 -1.481164e-06 1.860573e+00 -1.041512e+00 -7.837984e-07 < Center of Mass: 1.409688e+00 4.008515e-03 9.965586e-04 7.459748e-01 2.121215e-03 5.273561e-04 > Center of Mass: 1.409688e+00 4.008513e-03 9.965584e-04 7.459748e-01 2.121214e-03 5.273560e-04 < Atom momenta: 0 C -2.358200e-04 -1.451723e-03 -3.409492e-04 -1.964939e-02 -1.209629e-01 -2.840914e-02 < Atom momenta: 1 C -1.103165e-05 8.344149e-04 3.358681e-06 -9.191974e-04 6.952653e-02 2.798577e-04 < Atom momenta: 2 H -4.227834e-04 3.336732e-04 -8.660705e-06 -3.522787e-02 2.780289e-02 -7.216419e-04 < Atom momenta: 3 H -2.136814e-05 5.475036e-04 8.409593e-04 -1.780472e-03 4.562002e-02 7.007183e-02 < Atom momenta: 4 H -1.337541e-04 3.662356e-04 -5.351317e-04 -1.114488e-02 3.051610e-02 -4.458915e-02 < Atom momenta: 5 H 2.294377e-04 -2.705436e-04 4.105320e-04 1.911760e-02 -2.254269e-02 3.420704e-02 < Atom momenta: 6 H 3.168321e-04 -2.974808e-04 -3.977042e-04 2.639962e-02 -2.478720e-02 -3.313818e-02 < Atom momenta: 7 H 2.784874e-04 -6.207955e-05 2.759575e-05 2.320460e-02 -5.172697e-03 2.299380e-03 > Atom momenta: 0 C -2.293540e-03 1.773775e-03 -8.689050e-05 -1.911062e-01 1.477974e-01 -7.240037e-03 > Atom momenta: 1 C 1.401236e-02 -7.136528e-04 -7.559885e-06 1.167561e+00 -5.946418e-02 -6.299175e-04 > Atom momenta: 2 H -1.474978e-02 1.826361e-02 -8.925173e-05 -1.229006e+00 1.521791e+00 -7.436783e-03 > Atom momenta: 3 H -1.516546e-02 -9.634891e-03 -1.419647e-02 -1.263642e+00 -8.028146e-01 -1.182902e+00 > Atom momenta: 4 H -1.542341e-02 -9.980513e-03 1.421816e-02 -1.285135e+00 -8.316131e-01 1.184710e+00 > Atom momenta: 5 H 1.128419e-02 1.432071e-02 -2.391579e-02 9.402402e-01 1.193255e+00 -1.992752e+00 > Atom momenta: 6 H 1.079715e-02 1.440616e-02 2.409363e-02 8.996583e-01 1.200374e+00 2.007570e+00 > Atom momenta: 7 H 1.153850e-02 -2.843520e-02 -1.582658e-05 9.614301e-01 -2.369326e+00 -1.318729e-03 < Energy of MO: 0 occ -1.267358e+00 -3.448685e+01 < Energy of MO: 1 occ -8.274655e-01 -2.251666e+01 < Energy of MO: 2 occ -5.676766e-01 -1.544739e+01 < Energy of MO: 3 occ -5.623282e-01 -1.530185e+01 < Energy of MO: 4 occ -4.990281e-01 -1.357936e+01 < Energy of MO: 5 occ -4.428092e-01 -1.204955e+01 < Energy of MO: 6 occ -4.364825e-01 -1.187739e+01 < Energy of MO: 7 unocc 1.458297e-01 3.968260e+00 < Energy of MO: 8 unocc 1.466836e-01 3.991497e+00 < Energy of MO: 9 unocc 1.509551e-01 4.107729e+00 < Energy of MO: 10 unocc 1.540736e-01 4.192591e+00 < Energy of MO: 11 unocc 1.736425e-01 4.725092e+00 < Energy of MO: 12 unocc 1.783262e-01 4.852542e+00 < Energy of MO: 13 unocc 1.840225e-01 5.007546e+00 > Energy of MO: 0 occ -3.504682e+00 -9.536802e+01 > Energy of MO: 1 occ -3.061381e+00 -8.330509e+01 > Energy of MO: 2 occ -2.781773e+00 -7.569650e+01 > Energy of MO: 3 occ -2.779940e+00 -7.564662e+01 > Energy of MO: 4 occ -2.685452e+00 -7.307545e+01 > Energy of MO: 5 occ -2.626939e+00 -7.148323e+01 > Energy of MO: 6 occ -2.559359e+00 -6.964427e+01 > Energy of MO: 7 unocc -2.498996e+00 -6.800168e+01 > Energy of MO: 8 unocc -2.479658e+00 -6.747548e+01 > Energy of MO: 9 unocc -2.477663e+00 -6.742117e+01 > Energy of MO: 10 unocc -2.415866e+00 -6.573958e+01 > Energy of MO: 11 unocc -2.076400e+00 -5.650216e+01 > Energy of MO: 12 unocc -2.020087e+00 -5.496980e+01 > Energy of MO: 13 unocc -2.000952e+00 -5.444910e+01 < Electronic energy(SCF): -1.212597e+01 -3.299671e+02 > Electronic energy(SCF): 4.111603e+00 1.118833e+02 < Core repulsion energy: 2.185509e+01 5.947119e+02 > Core repulsion energy: 2.182791e+01 5.939725e+02 < Total Dipole moment(SCF): -1.747116e-02 -3.260837e-02 -1.358830e-02 3.941052e-02 -4.440727e-02 -8.288222e-02 -3.453801e-02 1.001716e-01 > Total Dipole moment(SCF): 6.589089e+00 -1.649605e-01 -1.817177e-02 6.591178e+00 1.674780e+01 -4.192879e-01 -4.618805e-02 1.675311e+01 < Electronic Dipole moment(SCF): 1.018114e-02 -2.135935e-02 5.087658e-04 2.366720e-02 2.587788e-02 -5.429006e-02 1.293154e-03 6.015602e-02 > Electronic Dipole moment(SCF): 6.618419e+00 -1.534763e-01 -4.040632e-03 6.620199e+00 1.682235e+01 -3.900979e-01 -1.027026e-02 1.682687e+01 < Core Dipole moment: -2.765230e-02 -1.124902e-02 -1.409706e-02 3.301389e-02 -7.028515e-02 -2.859216e-02 -3.583116e-02 8.391296e-02 > Core Dipole moment: -2.933001e-02 -1.148421e-02 -1.413114e-02 3.452283e-02 -7.454946e-02 -2.918997e-02 -3.591779e-02 8.774830e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.174011e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.159568e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 4.160117e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 3.676912e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 3.744611e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 3.752476e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 3.744057e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 4.257619e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -6.738193e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.527860e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Core kinetic: 1.151179e-05 3.132542e-04 < Core repulsion: 2.185509e+01 5.947119e+02 > Core kinetic: 1.860823e-02 5.063598e-01 > Core repulsion: 2.182791e+01 5.939725e+02 < (inc. core rep.): -1.212597e+01 -3.299671e+02 < Total: -1.212596e+01 -3.299667e+02 < Error: 1.819158e-09 4.950221e-08 > (inc. core rep.): 4.111603e+00 1.118833e+02 > Total: 4.130212e+00 1.123897e+02 > Error: 1.381667e-02 3.759738e-01 < Atom coordinates: 0 C -4.175033e-06 3.776882e-02 -6.036322e-06 -2.209332e-06 1.998640e-02 -3.194284e-06 < Atom coordinates: 1 C 2.822873e+00 -2.833112e-02 3.779512e-03 1.493800e+00 -1.499218e-02 2.000031e-03 < Atom coordinates: 2 H -6.614934e-01 1.967464e+00 1.887898e-03 -3.500472e-01 1.041137e+00 9.990328e-04 < Atom coordinates: 3 H -6.956127e-01 -9.834869e-01 -1.738371e+00 -3.681024e-01 -5.204389e-01 -9.199061e-01 < Atom coordinates: 4 H -6.992269e-01 -9.840921e-01 1.703664e+00 -3.700149e-01 -5.207591e-01 9.015402e-01 < Atom coordinates: 5 H 3.499632e+00 9.826005e-01 -1.701990e+00 1.851926e+00 5.199698e-01 -9.006542e-01 < Atom coordinates: 6 H 3.458266e+00 9.901537e-01 1.719567e+00 1.830035e+00 5.239668e-01 9.099556e-01 < Atom coordinates: 7 H 3.514949e+00 -1.965517e+00 5.823723e-06 1.860031e+00 -1.040107e+00 3.081782e-06 > Atom coordinates: 0 C -4.062843e-05 3.782592e-02 -1.540075e-06 -2.149964e-05 2.001662e-02 -8.149726e-07 > Atom coordinates: 1 C 2.823121e+00 -2.835853e-02 3.779318e-03 1.493931e+00 -1.500668e-02 1.999929e-03 > Atom coordinates: 2 H -6.645171e-01 1.971249e+00 1.870890e-03 -3.516473e-01 1.043140e+00 9.900326e-04 > Atom coordinates: 3 H -6.988088e-01 -9.856360e-01 -1.741544e+00 -3.697937e-01 -5.215761e-01 -9.215856e-01 > Atom coordinates: 4 H -7.024537e-01 -9.862759e-01 1.706778e+00 -3.717225e-01 -5.219147e-01 9.031880e-01 > Atom coordinates: 5 H 3.501965e+00 9.856800e-01 -1.707124e+00 1.853160e+00 5.215994e-01 -9.033710e-01 > Atom coordinates: 6 H 3.460478e+00 9.932570e-01 1.724736e+00 1.831206e+00 5.256089e-01 9.126909e-01 > Atom coordinates: 7 H 3.517326e+00 -1.971506e+00 -3.338810e-06 1.861289e+00 -1.043276e+00 -1.766822e-06 < Center of Mass: 1.409688e+00 4.008516e-03 9.965591e-04 7.459748e-01 2.121215e-03 5.273564e-04 > Center of Mass: 1.409688e+00 4.008511e-03 9.965585e-04 7.459748e-01 2.121213e-03 5.273560e-04 < Atom momenta: 0 C -3.535842e-04 -2.176391e-03 -5.111901e-04 -2.946194e-02 -1.813449e-01 -4.259424e-02 < Atom momenta: 1 C -1.658495e-05 1.251047e-03 5.050122e-06 -1.381919e-03 1.042418e-01 4.207948e-04 < Atom momenta: 2 H -6.339397e-04 5.000287e-04 -1.298307e-05 -5.282220e-02 4.166423e-02 -1.081797e-03 < Atom momenta: 3 H -3.226249e-05 8.208392e-04 1.260723e-03 -2.688229e-03 6.839535e-02 1.050481e-01 < Atom momenta: 4 H -2.007485e-04 5.490804e-04 -8.022190e-04 -1.672711e-02 4.575140e-02 -6.684385e-02 < Atom momenta: 5 H 3.442157e-04 -4.056120e-04 6.154471e-04 2.868132e-02 -3.379708e-02 5.128132e-02 < Atom momenta: 6 H 4.752806e-04 -4.460181e-04 -5.962166e-04 3.960213e-02 -3.716387e-02 -4.967896e-02 < Atom momenta: 7 H 4.176236e-04 -9.297338e-05 4.138890e-05 3.479794e-02 -7.746885e-03 3.448676e-03 > Atom momenta: 0 C -3.419494e-03 2.664053e-03 -1.289795e-04 -2.849248e-01 2.219787e-01 -1.074705e-02 > Atom momenta: 1 C 2.101009e-02 -1.071773e-03 -1.133443e-05 1.750639e+00 -8.930411e-02 -9.444266e-04 > Atom momenta: 2 H -2.211130e-02 2.735516e-02 -1.337285e-04 -1.842395e+00 2.279333e+00 -1.114275e-02 > Atom momenta: 3 H -2.273657e-02 -1.443494e-02 -2.126652e-02 -1.894495e+00 -1.202772e+00 -1.772005e+00 > Atom momenta: 4 H -2.312285e-02 -1.495204e-02 2.129780e-02 -1.926681e+00 -1.245859e+00 1.774611e+00 > Atom momenta: 5 H 1.690992e-02 2.146295e-02 -3.584319e-02 1.408997e+00 1.788372e+00 -2.986587e+00 > Atom momenta: 6 H 1.618009e-02 2.159119e-02 3.610979e-02 1.348185e+00 1.799057e+00 3.008801e+00 > Atom momenta: 7 H 1.729012e-02 -4.261460e-02 -2.383428e-05 1.440676e+00 -3.550806e+00 -1.985960e-03 < Energy of MO: 0 occ -1.267367e+00 -3.448710e+01 < Energy of MO: 1 occ -8.274822e-01 -2.251712e+01 < Energy of MO: 2 occ -5.676720e-01 -1.544726e+01 < Energy of MO: 3 occ -5.623341e-01 -1.530201e+01 < Energy of MO: 4 occ -4.990336e-01 -1.357950e+01 < Energy of MO: 5 occ -4.428078e-01 -1.204951e+01 < Energy of MO: 6 occ -4.364913e-01 -1.187763e+01 < Energy of MO: 7 unocc 1.458341e-01 3.968379e+00 < Energy of MO: 8 unocc 1.466918e-01 3.991719e+00 < Energy of MO: 9 unocc 1.509551e-01 4.107729e+00 < Energy of MO: 10 unocc 1.540801e-01 4.192768e+00 < Energy of MO: 11 unocc 1.736450e-01 4.725160e+00 < Energy of MO: 12 unocc 1.783349e-01 4.852777e+00 < Energy of MO: 13 unocc 1.840189e-01 5.007450e+00 > Energy of MO: 0 occ -3.500507e+00 -9.525440e+01 > Energy of MO: 1 occ -3.058238e+00 -8.321955e+01 > Energy of MO: 2 occ -2.778903e+00 -7.561841e+01 > Energy of MO: 3 occ -2.777076e+00 -7.556869e+01 > Energy of MO: 4 occ -2.682519e+00 -7.299563e+01 > Energy of MO: 5 occ -2.623958e+00 -7.140210e+01 > Energy of MO: 6 occ -2.556579e+00 -6.956860e+01 > Energy of MO: 7 unocc -2.496436e+00 -6.793203e+01 > Energy of MO: 8 unocc -2.476776e+00 -6.739703e+01 > Energy of MO: 9 unocc -2.474784e+00 -6.734285e+01 > Energy of MO: 10 unocc -2.412765e+00 -6.565520e+01 > Energy of MO: 11 unocc -2.073086e+00 -5.641200e+01 > Energy of MO: 12 unocc -2.016783e+00 -5.487990e+01 > Energy of MO: 13 unocc -1.997562e+00 -5.435686e+01 < Electronic energy(SCF): -1.212598e+01 -3.299673e+02 > Electronic energy(SCF): 4.086340e+00 1.111959e+02 < Core repulsion energy: 2.185524e+01 5.947161e+02 > Core repulsion energy: 2.180702e+01 5.934041e+02 < Total Dipole moment(SCF): -1.740193e-02 -3.253760e-02 -1.355330e-02 3.930922e-02 -4.423129e-02 -8.270235e-02 -3.444905e-02 9.991408e-02 > Total Dipole moment(SCF): 6.604366e+00 -1.655409e-01 -1.818532e-02 6.606465e+00 1.678663e+01 -4.207631e-01 -4.622249e-02 1.679196e+01 < Electronic Dipole moment(SCF): 1.022346e-02 -2.135584e-02 5.069730e-04 2.368223e-02 2.598545e-02 -5.428114e-02 1.288597e-03 6.019424e-02 > Electronic Dipole moment(SCF): 6.634975e+00 -1.539409e-01 -4.064334e-03 6.636762e+00 1.686443e+01 -3.912787e-01 -1.033051e-02 1.686897e+01 < Core Dipole moment: -2.762539e-02 -1.118176e-02 -1.406027e-02 3.295277e-02 -7.021675e-02 -2.842121e-02 -3.573765e-02 8.375761e-02 > Core Dipole moment: -3.060941e-02 -1.160006e-02 -1.412099e-02 3.564968e-02 -7.780137e-02 -2.948442e-02 -3.589198e-02 9.061246e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.173936e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.159486e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 4.159783e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 3.676795e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 3.744412e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 3.752253e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 3.743826e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 4.257150e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -6.813246e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.530438e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Core kinetic: 2.043683e-05 5.561189e-04 < Core repulsion: 2.185524e+01 5.947161e+02 > Core kinetic: 3.299554e-02 8.978614e-01 > Core repulsion: 2.180702e+01 5.934041e+02 < (inc. core rep.): -1.212598e+01 -3.299673e+02 < Total: -1.212596e+01 -3.299667e+02 < Error: 3.230431e-09 8.790521e-08 > (inc. core rep.): 4.086340e+00 1.111959e+02 > Total: 4.119335e+00 1.120937e+02 > Error: 2.469304e-02 6.719372e-01 < Atom coordinates: 0 C -7.420147e-06 3.774885e-02 -1.072780e-05 -3.926572e-06 1.997583e-02 -5.676908e-06 < Atom coordinates: 1 C 2.822873e+00 -2.831964e-02 3.779558e-03 1.493800e+00 -1.498611e-02 2.000056e-03 < Atom coordinates: 2 H -6.615627e-01 1.967519e+00 1.886478e-03 -3.500839e-01 1.041166e+00 9.982812e-04 < Atom coordinates: 3 H -6.956162e-01 -9.833971e-01 -1.738233e+00 -3.681043e-01 -5.203913e-01 -9.198331e-01 < Atom coordinates: 4 H -6.992489e-01 -9.840320e-01 1.703576e+00 -3.700266e-01 -5.207273e-01 9.014938e-01 < Atom coordinates: 5 H 3.499670e+00 9.825561e-01 -1.701922e+00 1.851946e+00 5.199463e-01 -9.006185e-01 < Atom coordinates: 6 H 3.458318e+00 9.901049e-01 1.719502e+00 1.830063e+00 5.239410e-01 9.099211e-01 < Atom coordinates: 7 H 3.514995e+00 -1.965527e+00 1.035246e-05 1.860055e+00 -1.040112e+00 5.478284e-06 > Atom coordinates: 0 C -7.192253e-05 3.785039e-02 -2.717942e-06 -3.805976e-05 2.002956e-02 -1.438273e-06 > Atom coordinates: 1 C 2.823314e+00 -2.836837e-02 3.779214e-03 1.494033e+00 -1.501189e-02 1.999874e-03 > Atom coordinates: 2 H -6.669359e-01 1.974240e+00 1.856266e-03 -3.529273e-01 1.044723e+00 9.822937e-04 > Atom coordinates: 3 H -7.012961e-01 -9.872146e-01 -1.743870e+00 -3.711099e-01 -5.224115e-01 -9.228162e-01 > Atom coordinates: 4 H -7.049833e-01 -9.879110e-01 1.709107e+00 -3.730611e-01 -5.227800e-01 9.044204e-01 > Atom coordinates: 5 H 3.503815e+00 9.880276e-01 -1.711044e+00 1.854139e+00 5.228417e-01 -9.054456e-01 > Atom coordinates: 6 H 3.462247e+00 9.956186e-01 1.728685e+00 1.832142e+00 5.268587e-01 9.147809e-01 > Atom coordinates: 7 H 3.519217e+00 -1.976167e+00 -5.952144e-06 1.862289e+00 -1.045742e+00 -3.149739e-06 < Center of Mass: 1.409688e+00 4.008517e-03 9.965598e-04 7.459748e-01 2.121216e-03 5.273567e-04 > Center of Mass: 1.409688e+00 4.008509e-03 9.965587e-04 7.459748e-01 2.121212e-03 5.273561e-04 < Atom momenta: 0 C -4.711687e-04 -2.899638e-03 -6.811527e-04 -3.925951e-02 -2.416085e-01 -5.675616e-02 < Atom momenta: 1 C -2.219054e-05 1.666995e-03 6.756186e-06 -1.848997e-03 1.389002e-01 5.629503e-04 < Atom momenta: 2 H -8.448142e-04 6.658089e-04 -1.729508e-05 -7.039304e-02 5.547766e-02 -1.441089e-03 < Atom momenta: 3 H -4.340994e-05 1.093678e-03 1.679627e-03 -3.617077e-03 9.112931e-02 1.399527e-01 < Atom momenta: 4 H -2.678847e-04 7.316008e-04 -1.068732e-03 -2.232114e-02 6.095968e-02 -8.905067e-02 < Atom momenta: 5 H 4.590665e-04 -5.404382e-04 8.199417e-04 3.825112e-02 -4.503130e-02 6.832057e-02 < Atom momenta: 6 H 6.337705e-04 -5.943138e-04 -7.943221e-04 5.280809e-02 -4.952041e-02 -6.618584e-02 < Atom momenta: 7 H 5.566311e-04 -1.236931e-04 5.517651e-05 4.638055e-02 -1.030657e-02 4.597510e-03 > Atom momenta: 0 C -4.520223e-03 3.558356e-03 -1.696417e-04 -3.766416e-01 2.964954e-01 -1.413517e-02 > Atom momenta: 1 C 2.799727e-02 -1.431430e-03 -1.509458e-05 2.332836e+00 -1.192720e-01 -1.257736e-03 > Atom momenta: 2 H -2.945683e-02 3.639869e-02 -1.778888e-04 -2.454451e+00 3.032873e+00 -1.482235e-02 > Atom momenta: 3 H -3.029372e-02 -1.921427e-02 -2.830291e-02 -2.524184e+00 -1.601004e+00 -2.358303e+00 > Atom momenta: 4 H -3.080765e-02 -1.990114e-02 2.834233e-02 -2.567007e+00 -1.658236e+00 2.361587e+00 > Atom momenta: 5 H 2.251611e-02 2.858363e-02 -4.773435e-02 1.876126e+00 2.381694e+00 -3.977402e+00 > Atom momenta: 6 H 2.154434e-02 2.875477e-02 4.808953e-02 1.795154e+00 2.395954e+00 4.006997e+00 > Atom momenta: 7 H 2.302069e-02 -5.674863e-02 -3.197318e-05 1.918169e+00 -4.728505e+00 -2.664123e-03 < Energy of MO: 0 occ -1.267379e+00 -3.448742e+01 < Energy of MO: 1 occ -8.275036e-01 -2.251770e+01 < Energy of MO: 2 occ -5.676661e-01 -1.544710e+01 < Energy of MO: 3 occ -5.623417e-01 -1.530222e+01 < Energy of MO: 4 occ -4.990405e-01 -1.357969e+01 < Energy of MO: 5 occ -4.428061e-01 -1.204946e+01 < Energy of MO: 6 occ -4.365025e-01 -1.187793e+01 < Energy of MO: 7 unocc 1.458396e-01 3.968529e+00 < Energy of MO: 8 unocc 1.467023e-01 3.992006e+00 < Energy of MO: 9 unocc 1.509551e-01 4.107731e+00 < Energy of MO: 10 unocc 1.540885e-01 4.192996e+00 < Energy of MO: 11 unocc 1.736482e-01 4.725247e+00 < Energy of MO: 12 unocc 1.783460e-01 4.853079e+00 < Energy of MO: 13 unocc 1.840145e-01 5.007328e+00 > Energy of MO: 0 occ -3.495133e+00 -9.510817e+01 > Energy of MO: 1 occ -3.054185e+00 -8.310928e+01 > Energy of MO: 2 occ -2.775202e+00 -7.551770e+01 > Energy of MO: 3 occ -2.773383e+00 -7.546819e+01 > Energy of MO: 4 occ -2.678736e+00 -7.289271e+01 > Energy of MO: 5 occ -2.620107e+00 -7.129731e+01 > Energy of MO: 6 occ -2.552995e+00 -6.947108e+01 > Energy of MO: 7 unocc -2.493133e+00 -6.784216e+01 > Energy of MO: 8 unocc -2.473061e+00 -6.729594e+01 > Energy of MO: 9 unocc -2.471075e+00 -6.724191e+01 > Energy of MO: 10 unocc -2.408762e+00 -6.554626e+01 > Energy of MO: 11 unocc -2.068815e+00 -5.629578e+01 > Energy of MO: 12 unocc -2.012526e+00 -5.476405e+01 > Energy of MO: 13 unocc -1.993195e+00 -5.423803e+01 < Electronic energy(SCF): -1.212599e+01 -3.299676e+02 > Electronic energy(SCF): 4.053807e+00 1.103106e+02 < Core repulsion energy: 2.185543e+01 5.947214e+02 > Core repulsion energy: 2.178028e+01 5.926764e+02 < Total Dipole moment(SCF): -1.731287e-02 -3.244630e-02 -1.350794e-02 3.917859e-02 -4.400493e-02 -8.247028e-02 -3.433377e-02 9.958207e-02 > Total Dipole moment(SCF): 6.624063e+00 -1.662891e-01 -1.819903e-02 6.626175e+00 1.683669e+01 -4.226649e-01 -4.625734e-02 1.684206e+01 < Electronic Dipole moment(SCF): 1.027794e-02 -2.135091e-02 5.050624e-04 2.370132e-02 2.612392e-02 -5.426862e-02 1.283741e-03 6.024276e-02 > Electronic Dipole moment(SCF): 6.656319e+00 -1.545398e-01 -4.090916e-03 6.658114e+00 1.691868e+01 -3.928011e-01 -1.039807e-02 1.692324e+01 < Core Dipole moment: -2.759081e-02 -1.109538e-02 -1.401301e-02 3.287437e-02 -7.012885e-02 -2.820166e-02 -3.561751e-02 8.355834e-02 > Core Dipole moment: -3.225618e-02 -1.174931e-02 -1.410812e-02 3.711532e-02 -8.198706e-02 -2.986378e-02 -3.585927e-02 9.433774e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.173841e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.159390e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 4.159400e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 3.676617e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 3.744148e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 3.751983e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 3.743544e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 4.256621e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -6.910285e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.533739e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Core kinetic: 3.187528e-05 8.673774e-04 < Core repulsion: 2.185543e+01 5.947214e+02 > Core kinetic: 5.138456e-02 1.398256e+00 > Core repulsion: 2.178028e+01 5.926764e+02 < (inc. core rep.): -1.212599e+01 -3.299676e+02 < Total: -1.212596e+01 -3.299667e+02 < Error: 5.011284e-09 1.363651e-07 > (inc. core rep.): 4.053807e+00 1.103106e+02 > Total: 4.105192e+00 1.117088e+02 > Error: 3.883652e-02 1.056804e+00 < Atom coordinates: 0 C -1.158961e-05 3.772319e-02 -1.675533e-05 -6.132957e-06 1.996225e-02 -8.866536e-06 < Atom coordinates: 1 C 2.822872e+00 -2.830489e-02 3.779618e-03 1.493800e+00 -1.497830e-02 2.000088e-03 < Atom coordinates: 2 H -6.616519e-01 1.967589e+00 1.884654e-03 -3.501311e-01 1.041203e+00 9.973160e-04 < Atom coordinates: 3 H -6.956209e-01 -9.832818e-01 -1.738056e+00 -3.681067e-01 -5.203303e-01 -9.197394e-01 < Atom coordinates: 4 H -6.992772e-01 -9.839549e-01 1.703464e+00 -3.700415e-01 -5.206865e-01 9.014341e-01 < Atom coordinates: 5 H 3.499718e+00 9.824991e-01 -1.701836e+00 1.851971e+00 5.199161e-01 -9.005728e-01 < Atom coordinates: 6 H 3.458385e+00 9.900422e-01 1.719418e+00 1.830098e+00 5.239078e-01 9.098767e-01 < Atom coordinates: 7 H 3.515054e+00 -1.965540e+00 1.617407e-05 1.860086e+00 -1.040119e+00 8.558949e-06 > Atom coordinates: 0 C -1.117612e-04 3.788192e-02 -4.209653e-06 -5.914148e-05 2.004625e-02 -2.227652e-06 > Atom coordinates: 1 C 2.823562e+00 -2.838105e-02 3.779081e-03 1.494164e+00 -1.501861e-02 1.999803e-03 > Atom coordinates: 2 H -6.700427e-01 1.978077e+00 1.837521e-03 -3.545713e-01 1.046753e+00 9.723742e-04 > Atom coordinates: 3 H -7.044915e-01 -9.892403e-01 -1.746854e+00 -3.728008e-01 -5.234834e-01 -9.243951e-01 > Atom coordinates: 4 H -7.082328e-01 -9.900091e-01 1.712095e+00 -3.747807e-01 -5.238902e-01 9.060015e-01 > Atom coordinates: 5 H 3.506189e+00 9.910419e-01 -1.716078e+00 1.855395e+00 5.244368e-01 -9.081094e-01 > Atom coordinates: 6 H 3.464519e+00 9.986510e-01 1.733757e+00 1.833345e+00 5.284633e-01 9.174645e-01 > Atom coordinates: 7 H 3.521644e+00 -1.982151e+00 -9.336534e-06 1.863574e+00 -1.048909e+00 -4.940681e-06 < Center of Mass: 1.409688e+00 4.008519e-03 9.965607e-04 7.459748e-01 2.121217e-03 5.273572e-04 > Center of Mass: 1.409688e+00 4.008507e-03 9.965589e-04 7.459748e-01 2.121210e-03 5.273563e-04 < Atom momenta: 0 C -5.885123e-04 -3.620993e-03 -8.507448e-04 -4.903702e-02 -3.017145e-01 -7.088719e-02 < Atom momenta: 1 C -2.786731e-05 2.082034e-03 8.481793e-06 -2.322007e-03 1.734828e-01 7.067342e-04 < Atom momenta: 2 H -1.055313e-03 8.308238e-04 -2.159312e-05 -8.793260e-02 6.922731e-02 -1.799218e-03 < Atom momenta: 3 H -5.489496e-05 1.365856e-03 2.097387e-03 -4.574051e-03 1.138082e-01 1.747620e-01 < Atom momenta: 4 H -3.352099e-04 9.136898e-04 -1.334479e-03 -2.793092e-02 7.613200e-02 -1.111937e-01 < Atom momenta: 5 H 5.740147e-04 -6.749423e-04 1.023876e-03 4.782902e-02 -5.623868e-02 8.531314e-02 < Atom momenta: 6 H 7.923160e-04 -7.422880e-04 -9.918855e-04 6.601869e-02 -6.185017e-02 -8.264756e-02 < Atom momenta: 7 H 6.954670e-04 -1.541813e-04 6.895676e-05 5.794888e-02 -1.284696e-02 5.745732e-03 > Atom momenta: 0 C -5.586920e-03 4.457922e-03 -2.085952e-04 -4.655227e-01 3.714505e-01 -1.738092e-02 > Atom momenta: 1 C 3.496969e-02 -1.793083e-03 -1.883885e-05 2.913803e+00 -1.494063e-01 -1.569723e-03 > Atom momenta: 2 H -3.678109e-02 4.537864e-02 -2.215032e-04 -3.064736e+00 3.781116e+00 -1.845646e-02 > Atom momenta: 3 H -3.783223e-02 -2.396619e-02 -3.529467e-02 -3.152321e+00 -1.996951e+00 -2.940882e+00 > Atom momenta: 4 H -3.847302e-02 -2.482047e-02 3.534037e-02 -3.205714e+00 -2.068133e+00 2.944690e+00 > Atom momenta: 5 H 2.809640e-02 3.567593e-02 -5.957778e-02 2.341095e+00 2.972650e+00 -4.964240e+00 > Atom momenta: 6 H 2.688380e-02 3.589014e-02 6.002131e-02 2.240058e+00 2.990499e+00 5.001197e+00 > Atom momenta: 7 H 2.872338e-02 -7.082290e-02 -4.030200e-05 2.393338e+00 -5.901225e+00 -3.358111e-03 MPI processes: 2 MKL_NUM_THREADS:4 OMP_NUM_THREADS:2 command: mpirun -np 2 ../src/molds c2h6_pm3_force.in > temp.dat command: diff c2h6_pm3_force.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < Energy of MO: 0 occ -1.267346e+00 -3.448652e+01 < Energy of MO: 1 occ -8.274441e-01 -2.251608e+01 < Energy of MO: 2 occ -5.676823e-01 -1.544755e+01 < Energy of MO: 3 occ -5.623206e-01 -1.530165e+01 < Energy of MO: 4 occ -4.990213e-01 -1.357917e+01 < Energy of MO: 5 occ -4.428108e-01 -1.204959e+01 < Energy of MO: 6 occ -4.364713e-01 -1.187708e+01 < Energy of MO: 7 unocc 1.458240e-01 3.968104e+00 < Energy of MO: 8 unocc 1.466731e-01 3.991211e+00 < Energy of MO: 9 unocc 1.509548e-01 4.107723e+00 < Energy of MO: 10 unocc 1.540652e-01 4.192360e+00 < Energy of MO: 11 unocc 1.736394e-01 4.725006e+00 < Energy of MO: 12 unocc 1.783150e-01 4.852237e+00 < Energy of MO: 13 unocc 1.840269e-01 5.007667e+00 > Energy of MO: 0 occ -3.510045e+00 -9.551394e+01 > Energy of MO: 1 occ -3.065410e+00 -8.341473e+01 > Energy of MO: 2 occ -2.785450e+00 -7.579655e+01 > Energy of MO: 3 occ -2.783610e+00 -7.574649e+01 > Energy of MO: 4 occ -2.689211e+00 -7.317775e+01 > Energy of MO: 5 occ -2.630753e+00 -7.158701e+01 > Energy of MO: 6 occ -2.562924e+00 -6.974127e+01 > Energy of MO: 7 unocc -2.502274e+00 -6.809087e+01 > Energy of MO: 8 unocc -2.483355e+00 -6.757607e+01 > Energy of MO: 9 unocc -2.481353e+00 -6.752159e+01 > Energy of MO: 10 unocc -2.419834e+00 -6.584756e+01 > Energy of MO: 11 unocc -2.080647e+00 -5.661773e+01 > Energy of MO: 12 unocc -2.024323e+00 -5.508507e+01 > Energy of MO: 13 unocc -2.005299e+00 -5.456740e+01 < Electronic energy(SCF): -1.212596e+01 -3.299667e+02 > Electronic energy(SCF): 4.144028e+00 1.127656e+02 < Total Dipole moment(SCF): -1.756247e-02 -3.270272e-02 -1.363573e-02 3.954543e-02 -4.463936e-02 -8.312204e-02 -3.465858e-02 1.005145e-01 > Total Dipole moment(SCF): 6.569508e+00 -1.642166e-01 -1.821230e-02 6.571585e+00 1.669803e+01 -4.173971e-01 -4.629105e-02 1.670331e+01 < Electronic Dipole moment(SCF): 1.012444e-02 -2.136713e-02 5.086683e-04 2.364989e-02 2.573377e-02 -5.430985e-02 1.292906e-03 6.011205e-02 > Electronic Dipole moment(SCF): 6.597195e+00 -1.528810e-01 -4.067894e-03 6.598967e+00 1.676840e+01 -3.885849e-01 -1.033956e-02 1.677291e+01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.174044e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.159704e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 4.160154e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 3.677095e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 3.744781e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 3.752872e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 3.744436e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 4.258139e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -6.642274e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.524534e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < (inc. core rep.): -1.212596e+01 -3.299667e+02 < Total: -1.212596e+01 -3.299667e+02 > (inc. core rep.): 4.144028e+00 1.127656e+02 > Total: 4.144028e+00 1.127656e+02 < Energy of MO: 0 occ -1.267348e+00 -3.448656e+01 < Energy of MO: 1 occ -8.274465e-01 -2.251615e+01 < Energy of MO: 2 occ -5.676818e-01 -1.544753e+01 < Energy of MO: 3 occ -5.623215e-01 -1.530167e+01 < Energy of MO: 4 occ -4.990221e-01 -1.357919e+01 < Energy of MO: 5 occ -4.428107e-01 -1.204959e+01 < Energy of MO: 6 occ -4.364726e-01 -1.187712e+01 < Energy of MO: 7 unocc 1.458246e-01 3.968121e+00 < Energy of MO: 8 unocc 1.466743e-01 3.991243e+00 < Energy of MO: 9 unocc 1.509549e-01 4.107726e+00 < Energy of MO: 10 unocc 1.540662e-01 4.192387e+00 < Energy of MO: 11 unocc 1.736397e-01 4.725015e+00 < Energy of MO: 12 unocc 1.783163e-01 4.852272e+00 < Energy of MO: 13 unocc 1.840265e-01 5.007655e+00 > Energy of MO: 0 occ -3.509450e+00 -9.549775e+01 > Energy of MO: 1 occ -3.064964e+00 -8.340258e+01 > Energy of MO: 2 occ -2.785042e+00 -7.578547e+01 > Energy of MO: 3 occ -2.783203e+00 -7.573542e+01 > Energy of MO: 4 occ -2.688795e+00 -7.316641e+01 > Energy of MO: 5 occ -2.630331e+00 -7.157551e+01 > Energy of MO: 6 occ -2.562529e+00 -6.973052e+01 > Energy of MO: 7 unocc -2.501910e+00 -6.808099e+01 > Energy of MO: 8 unocc -2.482945e+00 -6.756492e+01 > Energy of MO: 9 unocc -2.480944e+00 -6.751046e+01 > Energy of MO: 10 unocc -2.419395e+00 -6.583560e+01 > Energy of MO: 11 unocc -2.080176e+00 -5.660492e+01 > Energy of MO: 12 unocc -2.023853e+00 -5.507229e+01 > Energy of MO: 13 unocc -2.004817e+00 -5.455429e+01 < Electronic energy(SCF): -1.212596e+01 -3.299668e+02 > Electronic energy(SCF): 4.140428e+00 1.126677e+02 < Core repulsion energy: 2.185491e+01 5.947072e+02 > Core repulsion energy: 2.185189e+01 5.946248e+02 < Total Dipole moment(SCF): -1.755173e-02 -3.269115e-02 -1.362974e-02 3.952903e-02 -4.461205e-02 -8.309264e-02 -3.464336e-02 1.004728e-01 > Total Dipole moment(SCF): 6.571679e+00 -1.642990e-01 -1.820391e-02 6.573758e+00 1.670355e+01 -4.176066e-01 -4.626973e-02 1.670883e+01 < Electronic Dipole moment(SCF): 1.013134e-02 -2.136519e-02 5.093971e-04 2.365111e-02 2.575130e-02 -5.430492e-02 1.294759e-03 6.011514e-02 > Electronic Dipole moment(SCF): 6.599549e+00 -1.529470e-01 -4.060994e-03 6.601322e+00 1.677438e+01 -3.887525e-01 -1.032202e-02 1.677889e+01 < Core Dipole moment: -2.768307e-02 -1.132596e-02 -1.413914e-02 3.308390e-02 -7.036335e-02 -2.878773e-02 -3.593811e-02 8.409092e-02 > Core Dipole moment: -2.786938e-02 -1.135208e-02 -1.414292e-02 3.325047e-02 -7.083690e-02 -2.885412e-02 -3.594771e-02 8.451429e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.174060e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.159674e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 4.160252e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 3.677078e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 3.744795e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 3.752786e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 3.744364e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 4.258069e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -6.652898e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.524904e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Core kinetic: 1.281139e-06 3.486183e-05 < Core repulsion: 2.185491e+01 5.947072e+02 > Core kinetic: 2.073752e-03 5.643012e-02 > Core repulsion: 2.185189e+01 5.946248e+02 < (inc. core rep.): -1.212596e+01 -3.299668e+02 < Total: -1.212596e+01 -3.299667e+02 < Error: 2.012719e-10 5.476931e-09 > (inc. core rep.): 4.140428e+00 1.126677e+02 > Total: 4.142502e+00 1.127241e+02 > Error: 1.526184e-03 4.152990e-02 < Atom coordinates: 0 C -4.640362e-07 3.779167e-02 -6.709531e-07 -2.455574e-07 1.999849e-02 -3.550531e-07 < Atom coordinates: 1 C 2.822873e+00 -2.834425e-02 3.779459e-03 1.493800e+00 -1.499913e-02 2.000003e-03 < Atom coordinates: 2 H -6.614141e-01 1.967402e+00 1.889523e-03 -3.500052e-01 1.041104e+00 9.998925e-04 < Atom coordinates: 3 H -6.956087e-01 -9.835896e-01 -1.738528e+00 -3.681003e-01 -5.204932e-01 -9.199896e-01 < Atom coordinates: 4 H -6.992018e-01 -9.841608e-01 1.703765e+00 -3.700017e-01 -5.207955e-01 9.015934e-01 < Atom coordinates: 5 H 3.499589e+00 9.826513e-01 -1.702067e+00 1.851903e+00 5.199966e-01 -9.006949e-01 < Atom coordinates: 6 H 3.458206e+00 9.902095e-01 1.719641e+00 1.830004e+00 5.239963e-01 9.099951e-01 < Atom coordinates: 7 H 3.514897e+00 -1.965506e+00 6.471440e-07 1.860003e+00 -1.040101e+00 3.424538e-07 > Atom coordinates: 0 C -4.535988e-06 3.779801e-02 -1.727171e-07 -2.400342e-06 2.000184e-02 -9.139793e-08 > Atom coordinates: 1 C 2.822901e+00 -2.834729e-02 3.779437e-03 1.493815e+00 -1.500074e-02 1.999992e-03 > Atom coordinates: 2 H -6.617502e-01 1.967823e+00 1.887633e-03 -3.501831e-01 1.041327e+00 9.988922e-04 > Atom coordinates: 3 H -6.959640e-01 -9.838286e-01 -1.738881e+00 -3.682883e-01 -5.206197e-01 -9.201764e-01 > Atom coordinates: 4 H -6.995605e-01 -9.844037e-01 1.704111e+00 -3.701915e-01 -5.209240e-01 9.017766e-01 > Atom coordinates: 5 H 3.499849e+00 9.829937e-01 -1.702638e+00 1.852040e+00 5.201778e-01 -9.009970e-01 > Atom coordinates: 6 H 3.458452e+00 9.905546e-01 1.720216e+00 1.830134e+00 5.241789e-01 9.102992e-01 > Atom coordinates: 7 H 3.515161e+00 -1.966171e+00 -3.699632e-07 1.860143e+00 -1.040453e+00 -1.957761e-07 < Center of Mass: 1.409688e+00 4.008514e-03 9.965584e-04 7.459748e-01 2.121214e-03 5.273560e-04 > Center of Mass: 1.409688e+00 4.008514e-03 9.965583e-04 7.459748e-01 2.121214e-03 5.273559e-04 < Atom momenta: 0 C -1.179384e-04 -7.261023e-04 -1.705218e-04 -9.827066e-03 -6.050152e-02 -1.420850e-02 < Atom momenta: 1 C -5.509513e-06 4.173238e-04 1.676903e-06 -4.590730e-04 3.477296e-02 1.397257e-04 < Atom momenta: 2 H -2.114388e-04 1.669333e-04 -4.331814e-06 -1.761786e-02 1.390949e-02 -3.609427e-04 < Atom momenta: 3 H -1.064211e-05 2.738355e-04 4.206231e-04 -8.867395e-04 2.281699e-02 3.504787e-02 < Atom momenta: 4 H -6.685366e-05 1.831729e-04 -2.676615e-04 -5.570494e-03 1.526264e-02 -2.230255e-02 < Atom momenta: 5 H 1.147073e-04 -1.353128e-04 2.053364e-04 9.557837e-03 -1.127476e-02 1.710938e-02 < Atom momenta: 6 H 1.584099e-04 -1.487813e-04 -1.989201e-04 1.319930e-02 -1.239701e-02 -1.657476e-02 < Atom momenta: 7 H 1.392653e-04 -3.106912e-05 1.379886e-05 1.160410e-02 -2.588793e-03 1.149772e-03 > Atom momenta: 0 C -1.150915e-03 8.862081e-04 -4.373558e-05 -9.589848e-02 7.384213e-02 -3.644210e-03 > Atom momenta: 1 C 7.007838e-03 -3.565681e-04 -3.780632e-06 5.839189e-01 -2.971057e-02 -3.150162e-04 > Atom momenta: 2 H -7.377567e-03 9.139872e-03 -4.464324e-05 -6.147261e-01 7.615678e-01 -3.719839e-03 > Atom momenta: 3 H -7.585053e-03 -4.820937e-03 -7.103879e-03 -6.320146e-01 -4.016982e-01 -5.919214e-01 > Atom momenta: 4 H -7.714164e-03 -4.994006e-03 7.114985e-03 -6.427726e-01 -4.161190e-01 5.928467e-01 > Atom momenta: 5 H 5.645373e-03 7.163996e-03 -1.196402e-02 4.703933e-01 5.969305e-01 -9.968865e-01 > Atom momenta: 6 H 5.401707e-03 7.206708e-03 1.205297e-02 4.500901e-01 6.004895e-01 1.004298e+00 > Atom momenta: 7 H 5.772781e-03 -1.422527e-02 -7.895917e-06 4.810094e-01 -1.185302e+00 -6.579169e-04 < Energy of MO: 0 occ -1.267351e+00 -3.448667e+01 < Energy of MO: 1 occ -8.274536e-01 -2.251634e+01 < Energy of MO: 2 occ -5.676798e-01 -1.544748e+01 < Energy of MO: 3 occ -5.623240e-01 -1.530174e+01 < Energy of MO: 4 occ -4.990243e-01 -1.357925e+01 < Energy of MO: 5 occ -4.428101e-01 -1.204957e+01 < Energy of MO: 6 occ -4.364763e-01 -1.187722e+01 < Energy of MO: 7 unocc 1.458265e-01 3.968174e+00 < Energy of MO: 8 unocc 1.466778e-01 3.991338e+00 < Energy of MO: 9 unocc 1.509550e-01 4.107727e+00 < Energy of MO: 10 unocc 1.540690e-01 4.192463e+00 < Energy of MO: 11 unocc 1.736408e-01 4.725044e+00 < Energy of MO: 12 unocc 1.783200e-01 4.852373e+00 < Energy of MO: 13 unocc 1.840249e-01 5.007614e+00 > Energy of MO: 0 occ -3.507662e+00 -9.544912e+01 > Energy of MO: 1 occ -3.063622e+00 -8.336605e+01 > Energy of MO: 2 occ -2.783818e+00 -7.575214e+01 > Energy of MO: 3 occ -2.781981e+00 -7.570216e+01 > Energy of MO: 4 occ -2.687542e+00 -7.313234e+01 > Energy of MO: 5 occ -2.629061e+00 -7.154096e+01 > Energy of MO: 6 occ -2.561341e+00 -6.969820e+01 > Energy of MO: 7 unocc -2.500819e+00 -6.805129e+01 > Energy of MO: 8 unocc -2.481714e+00 -6.753141e+01 > Energy of MO: 9 unocc -2.479714e+00 -6.747700e+01 > Energy of MO: 10 unocc -2.418073e+00 -6.579964e+01 > Energy of MO: 11 unocc -2.078761e+00 -5.656642e+01 > Energy of MO: 12 unocc -2.022442e+00 -5.503389e+01 > Energy of MO: 13 unocc -2.003369e+00 -5.451487e+01 < Electronic energy(SCF): -1.212596e+01 -3.299669e+02 > Electronic energy(SCF): 4.129625e+00 1.123737e+02 < Core repulsion energy: 2.185498e+01 5.947090e+02 > Core repulsion energy: 2.184288e+01 5.943799e+02 < Total Dipole moment(SCF): -1.752109e-02 -3.265970e-02 -1.361395e-02 3.948397e-02 -4.453417e-02 -8.301270e-02 -3.460321e-02 1.003583e-01 > Total Dipole moment(SCF): 6.578201e+00 -1.645469e-01 -1.818947e-02 6.580284e+00 1.672012e+01 -4.182365e-01 -4.623303e-02 1.672542e+01 < Electronic Dipole moment(SCF): 1.015044e-02 -2.136260e-02 5.094084e-04 2.365696e-02 2.579984e-02 -5.429833e-02 1.294787e-03 6.013001e-02 > Electronic Dipole moment(SCF): 6.606618e+00 -1.531453e-01 -4.050993e-03 6.608394e+00 1.679235e+01 -3.892566e-01 -1.029660e-02 1.679687e+01 < Core Dipole moment: -2.767153e-02 -1.129710e-02 -1.412336e-02 3.305763e-02 -7.033402e-02 -2.871436e-02 -3.589800e-02 8.402413e-02 > Core Dipole moment: -2.841692e-02 -1.140160e-02 -1.413848e-02 3.372557e-02 -7.222862e-02 -2.897998e-02 -3.593644e-02 8.572187e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.174053e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.159623e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 4.160254e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 3.677019e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 3.744744e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 3.752639e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 3.744225e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 4.257880e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -6.684824e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.526014e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Core kinetic: 5.121469e-06 1.393634e-04 < Core repulsion: 2.185498e+01 5.947090e+02 > Core kinetic: 8.285730e-03 2.254680e-01 > Core repulsion: 2.184288e+01 5.943799e+02 < (inc. core rep.): -1.212596e+01 -3.299669e+02 < Total: -1.212596e+01 -3.299667e+02 < Error: 8.029879e-10 2.185059e-08 > (inc. core rep.): 4.129625e+00 1.123737e+02 > Total: 4.137911e+00 1.125992e+02 > Error: 6.117656e-03 1.664712e-01 < Atom coordinates: 0 C -1.855946e-06 3.778310e-02 -2.683427e-06 -9.821242e-07 1.999395e-02 -1.420008e-06 < Atom coordinates: 1 C 2.822873e+00 -2.833933e-02 3.779479e-03 1.493800e+00 -1.499652e-02 2.000014e-03 < Atom coordinates: 2 H -6.614438e-01 1.967425e+00 1.888914e-03 -3.500210e-01 1.041117e+00 9.995700e-04 < Atom coordinates: 3 H -6.956102e-01 -9.835511e-01 -1.738469e+00 -3.681011e-01 -5.204728e-01 -9.199582e-01 < Atom coordinates: 4 H -6.992112e-01 -9.841350e-01 1.703727e+00 -3.700066e-01 -5.207818e-01 9.015734e-01 < Atom coordinates: 5 H 3.499605e+00 9.826322e-01 -1.702038e+00 1.851911e+00 5.199866e-01 -9.006796e-01 < Atom coordinates: 6 H 3.458229e+00 9.901886e-01 1.719613e+00 1.830016e+00 5.239852e-01 9.099803e-01 < Atom coordinates: 7 H 3.514917e+00 -1.965510e+00 2.588474e-06 1.860014e+00 -1.040103e+00 1.369762e-06 > Atom coordinates: 0 C -1.811145e-05 3.780847e-02 -6.882477e-07 -9.584165e-06 2.000738e-02 -3.642050e-07 > Atom coordinates: 1 C 2.822983e+00 -2.835150e-02 3.779393e-03 1.493858e+00 -1.500297e-02 1.999969e-03 > Atom coordinates: 2 H -6.627881e-01 1.969108e+00 1.881352e-03 -3.507323e-01 1.042007e+00 9.955684e-04 > Atom coordinates: 3 H -6.970311e-01 -9.845068e-01 -1.739881e+00 -3.688529e-01 -5.209786e-01 -9.207052e-01 > Atom coordinates: 4 H -7.006458e-01 -9.851062e-01 1.705112e+00 -3.707658e-01 -5.212957e-01 9.023063e-01 > Atom coordinates: 5 H 3.500643e+00 9.840015e-01 -1.704321e+00 1.852460e+00 5.207111e-01 -9.018876e-01 > Atom coordinates: 6 H 3.459212e+00 9.915684e-01 1.721912e+00 1.830536e+00 5.247154e-01 9.111965e-01 > Atom coordinates: 7 H 3.515974e+00 -1.968173e+00 -1.481164e-06 1.860573e+00 -1.041512e+00 -7.837984e-07 < Center of Mass: 1.409688e+00 4.008515e-03 9.965586e-04 7.459748e-01 2.121215e-03 5.273561e-04 > Center of Mass: 1.409688e+00 4.008513e-03 9.965584e-04 7.459748e-01 2.121214e-03 5.273560e-04 < Atom momenta: 0 C -2.358200e-04 -1.451723e-03 -3.409492e-04 -1.964939e-02 -1.209629e-01 -2.840914e-02 < Atom momenta: 1 C -1.103165e-05 8.344149e-04 3.358681e-06 -9.191974e-04 6.952653e-02 2.798577e-04 < Atom momenta: 2 H -4.227834e-04 3.336732e-04 -8.660705e-06 -3.522787e-02 2.780289e-02 -7.216419e-04 < Atom momenta: 3 H -2.136814e-05 5.475036e-04 8.409593e-04 -1.780472e-03 4.562002e-02 7.007183e-02 < Atom momenta: 4 H -1.337541e-04 3.662356e-04 -5.351317e-04 -1.114488e-02 3.051610e-02 -4.458915e-02 < Atom momenta: 5 H 2.294377e-04 -2.705436e-04 4.105320e-04 1.911760e-02 -2.254269e-02 3.420704e-02 < Atom momenta: 6 H 3.168321e-04 -2.974808e-04 -3.977042e-04 2.639962e-02 -2.478720e-02 -3.313818e-02 < Atom momenta: 7 H 2.784874e-04 -6.207955e-05 2.759575e-05 2.320460e-02 -5.172697e-03 2.299380e-03 > Atom momenta: 0 C -2.293540e-03 1.773775e-03 -8.689050e-05 -1.911062e-01 1.477974e-01 -7.240037e-03 > Atom momenta: 1 C 1.401236e-02 -7.136528e-04 -7.559885e-06 1.167561e+00 -5.946418e-02 -6.299175e-04 > Atom momenta: 2 H -1.474978e-02 1.826361e-02 -8.925173e-05 -1.229006e+00 1.521791e+00 -7.436783e-03 > Atom momenta: 3 H -1.516546e-02 -9.634891e-03 -1.419647e-02 -1.263642e+00 -8.028146e-01 -1.182902e+00 > Atom momenta: 4 H -1.542341e-02 -9.980513e-03 1.421816e-02 -1.285135e+00 -8.316131e-01 1.184710e+00 > Atom momenta: 5 H 1.128419e-02 1.432071e-02 -2.391579e-02 9.402402e-01 1.193255e+00 -1.992752e+00 > Atom momenta: 6 H 1.079715e-02 1.440616e-02 2.409363e-02 8.996583e-01 1.200374e+00 2.007570e+00 > Atom momenta: 7 H 1.153850e-02 -2.843520e-02 -1.582658e-05 9.614301e-01 -2.369326e+00 -1.318729e-03 < Energy of MO: 0 occ -1.267358e+00 -3.448685e+01 < Energy of MO: 1 occ -8.274655e-01 -2.251666e+01 < Energy of MO: 2 occ -5.676766e-01 -1.544739e+01 < Energy of MO: 3 occ -5.623282e-01 -1.530185e+01 < Energy of MO: 4 occ -4.990281e-01 -1.357936e+01 < Energy of MO: 5 occ -4.428092e-01 -1.204955e+01 < Energy of MO: 6 occ -4.364825e-01 -1.187739e+01 < Energy of MO: 7 unocc 1.458297e-01 3.968260e+00 < Energy of MO: 8 unocc 1.466836e-01 3.991497e+00 < Energy of MO: 9 unocc 1.509551e-01 4.107729e+00 < Energy of MO: 10 unocc 1.540736e-01 4.192591e+00 < Energy of MO: 11 unocc 1.736425e-01 4.725092e+00 < Energy of MO: 12 unocc 1.783262e-01 4.852542e+00 < Energy of MO: 13 unocc 1.840225e-01 5.007546e+00 > Energy of MO: 0 occ -3.504682e+00 -9.536802e+01 > Energy of MO: 1 occ -3.061381e+00 -8.330509e+01 > Energy of MO: 2 occ -2.781773e+00 -7.569650e+01 > Energy of MO: 3 occ -2.779940e+00 -7.564662e+01 > Energy of MO: 4 occ -2.685452e+00 -7.307545e+01 > Energy of MO: 5 occ -2.626939e+00 -7.148323e+01 > Energy of MO: 6 occ -2.559359e+00 -6.964427e+01 > Energy of MO: 7 unocc -2.498996e+00 -6.800168e+01 > Energy of MO: 8 unocc -2.479658e+00 -6.747548e+01 > Energy of MO: 9 unocc -2.477663e+00 -6.742117e+01 > Energy of MO: 10 unocc -2.415866e+00 -6.573958e+01 > Energy of MO: 11 unocc -2.076400e+00 -5.650216e+01 > Energy of MO: 12 unocc -2.020087e+00 -5.496980e+01 > Energy of MO: 13 unocc -2.000952e+00 -5.444910e+01 < Electronic energy(SCF): -1.212597e+01 -3.299671e+02 > Electronic energy(SCF): 4.111603e+00 1.118833e+02 < Core repulsion energy: 2.185509e+01 5.947119e+02 > Core repulsion energy: 2.182791e+01 5.939725e+02 < Total Dipole moment(SCF): -1.747116e-02 -3.260837e-02 -1.358830e-02 3.941052e-02 -4.440727e-02 -8.288222e-02 -3.453801e-02 1.001716e-01 > Total Dipole moment(SCF): 6.589089e+00 -1.649605e-01 -1.817177e-02 6.591178e+00 1.674780e+01 -4.192879e-01 -4.618805e-02 1.675311e+01 < Electronic Dipole moment(SCF): 1.018114e-02 -2.135935e-02 5.087658e-04 2.366720e-02 2.587788e-02 -5.429006e-02 1.293154e-03 6.015602e-02 > Electronic Dipole moment(SCF): 6.618419e+00 -1.534763e-01 -4.040632e-03 6.620199e+00 1.682235e+01 -3.900979e-01 -1.027026e-02 1.682687e+01 < Core Dipole moment: -2.765230e-02 -1.124902e-02 -1.409706e-02 3.301389e-02 -7.028515e-02 -2.859216e-02 -3.583116e-02 8.391296e-02 > Core Dipole moment: -2.933001e-02 -1.148421e-02 -1.413114e-02 3.452283e-02 -7.454946e-02 -2.918997e-02 -3.591779e-02 8.774830e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.174011e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.159568e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 4.160117e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 3.676912e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 3.744611e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 3.752476e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 3.744057e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 4.257619e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -6.738193e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.527860e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Core kinetic: 1.151179e-05 3.132542e-04 < Core repulsion: 2.185509e+01 5.947119e+02 > Core kinetic: 1.860823e-02 5.063598e-01 > Core repulsion: 2.182791e+01 5.939725e+02 < (inc. core rep.): -1.212597e+01 -3.299671e+02 < Total: -1.212596e+01 -3.299667e+02 < Error: 1.819158e-09 4.950221e-08 > (inc. core rep.): 4.111603e+00 1.118833e+02 > Total: 4.130212e+00 1.123897e+02 > Error: 1.381667e-02 3.759738e-01 < Atom coordinates: 0 C -4.175033e-06 3.776882e-02 -6.036322e-06 -2.209332e-06 1.998640e-02 -3.194284e-06 < Atom coordinates: 1 C 2.822873e+00 -2.833112e-02 3.779512e-03 1.493800e+00 -1.499218e-02 2.000031e-03 < Atom coordinates: 2 H -6.614934e-01 1.967464e+00 1.887898e-03 -3.500472e-01 1.041137e+00 9.990328e-04 < Atom coordinates: 3 H -6.956127e-01 -9.834869e-01 -1.738371e+00 -3.681024e-01 -5.204389e-01 -9.199061e-01 < Atom coordinates: 4 H -6.992269e-01 -9.840921e-01 1.703664e+00 -3.700149e-01 -5.207591e-01 9.015402e-01 < Atom coordinates: 5 H 3.499632e+00 9.826005e-01 -1.701990e+00 1.851926e+00 5.199698e-01 -9.006542e-01 < Atom coordinates: 6 H 3.458266e+00 9.901537e-01 1.719567e+00 1.830035e+00 5.239668e-01 9.099556e-01 < Atom coordinates: 7 H 3.514949e+00 -1.965517e+00 5.823723e-06 1.860031e+00 -1.040107e+00 3.081782e-06 > Atom coordinates: 0 C -4.062843e-05 3.782592e-02 -1.540075e-06 -2.149964e-05 2.001662e-02 -8.149726e-07 > Atom coordinates: 1 C 2.823121e+00 -2.835853e-02 3.779318e-03 1.493931e+00 -1.500668e-02 1.999929e-03 > Atom coordinates: 2 H -6.645171e-01 1.971249e+00 1.870890e-03 -3.516473e-01 1.043140e+00 9.900326e-04 > Atom coordinates: 3 H -6.988088e-01 -9.856360e-01 -1.741544e+00 -3.697937e-01 -5.215761e-01 -9.215856e-01 > Atom coordinates: 4 H -7.024537e-01 -9.862759e-01 1.706778e+00 -3.717225e-01 -5.219147e-01 9.031880e-01 > Atom coordinates: 5 H 3.501965e+00 9.856800e-01 -1.707124e+00 1.853160e+00 5.215994e-01 -9.033710e-01 > Atom coordinates: 6 H 3.460478e+00 9.932570e-01 1.724736e+00 1.831206e+00 5.256089e-01 9.126909e-01 > Atom coordinates: 7 H 3.517326e+00 -1.971506e+00 -3.338810e-06 1.861289e+00 -1.043276e+00 -1.766822e-06 < Center of Mass: 1.409688e+00 4.008516e-03 9.965591e-04 7.459748e-01 2.121215e-03 5.273564e-04 > Center of Mass: 1.409688e+00 4.008511e-03 9.965585e-04 7.459748e-01 2.121213e-03 5.273560e-04 < Atom momenta: 0 C -3.535842e-04 -2.176391e-03 -5.111901e-04 -2.946194e-02 -1.813449e-01 -4.259424e-02 < Atom momenta: 1 C -1.658495e-05 1.251047e-03 5.050122e-06 -1.381919e-03 1.042418e-01 4.207948e-04 < Atom momenta: 2 H -6.339397e-04 5.000287e-04 -1.298307e-05 -5.282220e-02 4.166423e-02 -1.081797e-03 < Atom momenta: 3 H -3.226249e-05 8.208392e-04 1.260723e-03 -2.688229e-03 6.839535e-02 1.050481e-01 < Atom momenta: 4 H -2.007485e-04 5.490804e-04 -8.022190e-04 -1.672711e-02 4.575140e-02 -6.684385e-02 < Atom momenta: 5 H 3.442157e-04 -4.056120e-04 6.154471e-04 2.868132e-02 -3.379708e-02 5.128132e-02 < Atom momenta: 6 H 4.752806e-04 -4.460181e-04 -5.962166e-04 3.960213e-02 -3.716387e-02 -4.967896e-02 < Atom momenta: 7 H 4.176236e-04 -9.297338e-05 4.138890e-05 3.479794e-02 -7.746885e-03 3.448676e-03 > Atom momenta: 0 C -3.419494e-03 2.664053e-03 -1.289795e-04 -2.849248e-01 2.219787e-01 -1.074705e-02 > Atom momenta: 1 C 2.101009e-02 -1.071773e-03 -1.133443e-05 1.750639e+00 -8.930411e-02 -9.444266e-04 > Atom momenta: 2 H -2.211130e-02 2.735516e-02 -1.337285e-04 -1.842395e+00 2.279333e+00 -1.114275e-02 > Atom momenta: 3 H -2.273657e-02 -1.443494e-02 -2.126652e-02 -1.894495e+00 -1.202772e+00 -1.772005e+00 > Atom momenta: 4 H -2.312285e-02 -1.495204e-02 2.129780e-02 -1.926681e+00 -1.245859e+00 1.774611e+00 > Atom momenta: 5 H 1.690992e-02 2.146295e-02 -3.584319e-02 1.408997e+00 1.788372e+00 -2.986587e+00 > Atom momenta: 6 H 1.618009e-02 2.159119e-02 3.610979e-02 1.348185e+00 1.799057e+00 3.008801e+00 > Atom momenta: 7 H 1.729012e-02 -4.261460e-02 -2.383428e-05 1.440676e+00 -3.550806e+00 -1.985960e-03 < Energy of MO: 0 occ -1.267367e+00 -3.448710e+01 < Energy of MO: 1 occ -8.274822e-01 -2.251712e+01 < Energy of MO: 2 occ -5.676720e-01 -1.544726e+01 < Energy of MO: 3 occ -5.623341e-01 -1.530201e+01 < Energy of MO: 4 occ -4.990336e-01 -1.357950e+01 < Energy of MO: 5 occ -4.428078e-01 -1.204951e+01 < Energy of MO: 6 occ -4.364913e-01 -1.187763e+01 < Energy of MO: 7 unocc 1.458341e-01 3.968379e+00 < Energy of MO: 8 unocc 1.466918e-01 3.991719e+00 < Energy of MO: 9 unocc 1.509551e-01 4.107729e+00 < Energy of MO: 10 unocc 1.540801e-01 4.192768e+00 < Energy of MO: 11 unocc 1.736450e-01 4.725160e+00 < Energy of MO: 12 unocc 1.783349e-01 4.852777e+00 < Energy of MO: 13 unocc 1.840189e-01 5.007450e+00 > Energy of MO: 0 occ -3.500507e+00 -9.525440e+01 > Energy of MO: 1 occ -3.058238e+00 -8.321955e+01 > Energy of MO: 2 occ -2.778903e+00 -7.561841e+01 > Energy of MO: 3 occ -2.777076e+00 -7.556869e+01 > Energy of MO: 4 occ -2.682519e+00 -7.299563e+01 > Energy of MO: 5 occ -2.623958e+00 -7.140210e+01 > Energy of MO: 6 occ -2.556579e+00 -6.956860e+01 > Energy of MO: 7 unocc -2.496436e+00 -6.793203e+01 > Energy of MO: 8 unocc -2.476776e+00 -6.739703e+01 > Energy of MO: 9 unocc -2.474784e+00 -6.734285e+01 > Energy of MO: 10 unocc -2.412765e+00 -6.565520e+01 > Energy of MO: 11 unocc -2.073086e+00 -5.641200e+01 > Energy of MO: 12 unocc -2.016783e+00 -5.487990e+01 > Energy of MO: 13 unocc -1.997562e+00 -5.435686e+01 < Electronic energy(SCF): -1.212598e+01 -3.299673e+02 > Electronic energy(SCF): 4.086340e+00 1.111959e+02 < Core repulsion energy: 2.185524e+01 5.947161e+02 > Core repulsion energy: 2.180702e+01 5.934041e+02 < Total Dipole moment(SCF): -1.740193e-02 -3.253760e-02 -1.355330e-02 3.930922e-02 -4.423129e-02 -8.270235e-02 -3.444905e-02 9.991408e-02 > Total Dipole moment(SCF): 6.604366e+00 -1.655409e-01 -1.818532e-02 6.606465e+00 1.678663e+01 -4.207631e-01 -4.622249e-02 1.679196e+01 < Electronic Dipole moment(SCF): 1.022346e-02 -2.135584e-02 5.069730e-04 2.368223e-02 2.598545e-02 -5.428114e-02 1.288597e-03 6.019424e-02 > Electronic Dipole moment(SCF): 6.634975e+00 -1.539409e-01 -4.064334e-03 6.636762e+00 1.686443e+01 -3.912787e-01 -1.033051e-02 1.686897e+01 < Core Dipole moment: -2.762539e-02 -1.118176e-02 -1.406027e-02 3.295277e-02 -7.021675e-02 -2.842121e-02 -3.573765e-02 8.375761e-02 > Core Dipole moment: -3.060941e-02 -1.160006e-02 -1.412099e-02 3.564968e-02 -7.780137e-02 -2.948442e-02 -3.589198e-02 9.061246e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.173936e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.159486e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 4.159783e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 3.676795e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 3.744412e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 3.752253e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 3.743826e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 4.257150e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -6.813246e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.530438e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Core kinetic: 2.043683e-05 5.561189e-04 < Core repulsion: 2.185524e+01 5.947161e+02 > Core kinetic: 3.299554e-02 8.978614e-01 > Core repulsion: 2.180702e+01 5.934041e+02 < (inc. core rep.): -1.212598e+01 -3.299673e+02 < Total: -1.212596e+01 -3.299667e+02 < Error: 3.230431e-09 8.790521e-08 > (inc. core rep.): 4.086340e+00 1.111959e+02 > Total: 4.119335e+00 1.120937e+02 > Error: 2.469304e-02 6.719372e-01 < Atom coordinates: 0 C -7.420147e-06 3.774885e-02 -1.072780e-05 -3.926572e-06 1.997583e-02 -5.676908e-06 < Atom coordinates: 1 C 2.822873e+00 -2.831964e-02 3.779558e-03 1.493800e+00 -1.498611e-02 2.000056e-03 < Atom coordinates: 2 H -6.615627e-01 1.967519e+00 1.886478e-03 -3.500839e-01 1.041166e+00 9.982812e-04 < Atom coordinates: 3 H -6.956162e-01 -9.833971e-01 -1.738233e+00 -3.681043e-01 -5.203913e-01 -9.198331e-01 < Atom coordinates: 4 H -6.992489e-01 -9.840320e-01 1.703576e+00 -3.700266e-01 -5.207273e-01 9.014938e-01 < Atom coordinates: 5 H 3.499670e+00 9.825561e-01 -1.701922e+00 1.851946e+00 5.199463e-01 -9.006185e-01 < Atom coordinates: 6 H 3.458318e+00 9.901049e-01 1.719502e+00 1.830063e+00 5.239410e-01 9.099211e-01 < Atom coordinates: 7 H 3.514995e+00 -1.965527e+00 1.035246e-05 1.860055e+00 -1.040112e+00 5.478284e-06 > Atom coordinates: 0 C -7.192253e-05 3.785039e-02 -2.717942e-06 -3.805976e-05 2.002956e-02 -1.438273e-06 > Atom coordinates: 1 C 2.823314e+00 -2.836837e-02 3.779214e-03 1.494033e+00 -1.501189e-02 1.999874e-03 > Atom coordinates: 2 H -6.669359e-01 1.974240e+00 1.856266e-03 -3.529273e-01 1.044723e+00 9.822937e-04 > Atom coordinates: 3 H -7.012961e-01 -9.872146e-01 -1.743870e+00 -3.711099e-01 -5.224115e-01 -9.228162e-01 > Atom coordinates: 4 H -7.049833e-01 -9.879110e-01 1.709107e+00 -3.730611e-01 -5.227800e-01 9.044204e-01 > Atom coordinates: 5 H 3.503815e+00 9.880276e-01 -1.711044e+00 1.854139e+00 5.228417e-01 -9.054456e-01 > Atom coordinates: 6 H 3.462247e+00 9.956186e-01 1.728685e+00 1.832142e+00 5.268587e-01 9.147809e-01 > Atom coordinates: 7 H 3.519217e+00 -1.976167e+00 -5.952144e-06 1.862289e+00 -1.045742e+00 -3.149739e-06 < Center of Mass: 1.409688e+00 4.008517e-03 9.965598e-04 7.459748e-01 2.121216e-03 5.273567e-04 > Center of Mass: 1.409688e+00 4.008509e-03 9.965587e-04 7.459748e-01 2.121212e-03 5.273561e-04 < Atom momenta: 0 C -4.711687e-04 -2.899638e-03 -6.811527e-04 -3.925951e-02 -2.416085e-01 -5.675616e-02 < Atom momenta: 1 C -2.219054e-05 1.666995e-03 6.756186e-06 -1.848997e-03 1.389002e-01 5.629503e-04 < Atom momenta: 2 H -8.448142e-04 6.658089e-04 -1.729508e-05 -7.039304e-02 5.547766e-02 -1.441089e-03 < Atom momenta: 3 H -4.340994e-05 1.093678e-03 1.679627e-03 -3.617077e-03 9.112931e-02 1.399527e-01 < Atom momenta: 4 H -2.678847e-04 7.316008e-04 -1.068732e-03 -2.232114e-02 6.095968e-02 -8.905067e-02 < Atom momenta: 5 H 4.590665e-04 -5.404382e-04 8.199417e-04 3.825112e-02 -4.503130e-02 6.832057e-02 < Atom momenta: 6 H 6.337705e-04 -5.943138e-04 -7.943221e-04 5.280809e-02 -4.952041e-02 -6.618584e-02 < Atom momenta: 7 H 5.566311e-04 -1.236931e-04 5.517651e-05 4.638055e-02 -1.030657e-02 4.597510e-03 > Atom momenta: 0 C -4.520223e-03 3.558356e-03 -1.696417e-04 -3.766416e-01 2.964954e-01 -1.413517e-02 > Atom momenta: 1 C 2.799727e-02 -1.431430e-03 -1.509458e-05 2.332836e+00 -1.192720e-01 -1.257736e-03 > Atom momenta: 2 H -2.945683e-02 3.639869e-02 -1.778888e-04 -2.454451e+00 3.032873e+00 -1.482235e-02 > Atom momenta: 3 H -3.029372e-02 -1.921427e-02 -2.830291e-02 -2.524184e+00 -1.601004e+00 -2.358303e+00 > Atom momenta: 4 H -3.080765e-02 -1.990114e-02 2.834233e-02 -2.567007e+00 -1.658236e+00 2.361587e+00 > Atom momenta: 5 H 2.251611e-02 2.858363e-02 -4.773435e-02 1.876126e+00 2.381694e+00 -3.977402e+00 > Atom momenta: 6 H 2.154434e-02 2.875477e-02 4.808953e-02 1.795154e+00 2.395954e+00 4.006997e+00 > Atom momenta: 7 H 2.302069e-02 -5.674863e-02 -3.197318e-05 1.918169e+00 -4.728505e+00 -2.664123e-03 < Energy of MO: 0 occ -1.267379e+00 -3.448742e+01 < Energy of MO: 1 occ -8.275036e-01 -2.251770e+01 < Energy of MO: 2 occ -5.676661e-01 -1.544710e+01 < Energy of MO: 3 occ -5.623417e-01 -1.530222e+01 < Energy of MO: 4 occ -4.990405e-01 -1.357969e+01 < Energy of MO: 5 occ -4.428061e-01 -1.204946e+01 < Energy of MO: 6 occ -4.365025e-01 -1.187793e+01 < Energy of MO: 7 unocc 1.458396e-01 3.968529e+00 < Energy of MO: 8 unocc 1.467023e-01 3.992006e+00 < Energy of MO: 9 unocc 1.509551e-01 4.107731e+00 < Energy of MO: 10 unocc 1.540885e-01 4.192996e+00 < Energy of MO: 11 unocc 1.736482e-01 4.725247e+00 < Energy of MO: 12 unocc 1.783460e-01 4.853079e+00 < Energy of MO: 13 unocc 1.840145e-01 5.007328e+00 > Energy of MO: 0 occ -3.495133e+00 -9.510817e+01 > Energy of MO: 1 occ -3.054185e+00 -8.310928e+01 > Energy of MO: 2 occ -2.775202e+00 -7.551770e+01 > Energy of MO: 3 occ -2.773383e+00 -7.546819e+01 > Energy of MO: 4 occ -2.678736e+00 -7.289271e+01 > Energy of MO: 5 occ -2.620107e+00 -7.129731e+01 > Energy of MO: 6 occ -2.552995e+00 -6.947108e+01 > Energy of MO: 7 unocc -2.493133e+00 -6.784216e+01 > Energy of MO: 8 unocc -2.473061e+00 -6.729594e+01 > Energy of MO: 9 unocc -2.471075e+00 -6.724191e+01 > Energy of MO: 10 unocc -2.408762e+00 -6.554626e+01 > Energy of MO: 11 unocc -2.068815e+00 -5.629578e+01 > Energy of MO: 12 unocc -2.012526e+00 -5.476405e+01 > Energy of MO: 13 unocc -1.993195e+00 -5.423803e+01 < Electronic energy(SCF): -1.212599e+01 -3.299676e+02 > Electronic energy(SCF): 4.053807e+00 1.103106e+02 < Core repulsion energy: 2.185543e+01 5.947214e+02 > Core repulsion energy: 2.178028e+01 5.926764e+02 < Total Dipole moment(SCF): -1.731287e-02 -3.244630e-02 -1.350794e-02 3.917859e-02 -4.400493e-02 -8.247028e-02 -3.433377e-02 9.958207e-02 > Total Dipole moment(SCF): 6.624063e+00 -1.662891e-01 -1.819903e-02 6.626175e+00 1.683669e+01 -4.226649e-01 -4.625734e-02 1.684206e+01 < Electronic Dipole moment(SCF): 1.027794e-02 -2.135091e-02 5.050624e-04 2.370132e-02 2.612392e-02 -5.426862e-02 1.283741e-03 6.024276e-02 > Electronic Dipole moment(SCF): 6.656319e+00 -1.545398e-01 -4.090916e-03 6.658114e+00 1.691868e+01 -3.928011e-01 -1.039807e-02 1.692324e+01 < Core Dipole moment: -2.759081e-02 -1.109538e-02 -1.401301e-02 3.287437e-02 -7.012885e-02 -2.820166e-02 -3.561751e-02 8.355834e-02 > Core Dipole moment: -3.225618e-02 -1.174931e-02 -1.410812e-02 3.711532e-02 -8.198706e-02 -2.986378e-02 -3.585927e-02 9.433774e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.173841e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.159390e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 4.159400e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 3.676617e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 3.744148e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 3.751983e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 3.743544e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 4.256621e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -6.910285e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.533739e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Core kinetic: 3.187528e-05 8.673774e-04 < Core repulsion: 2.185543e+01 5.947214e+02 > Core kinetic: 5.138456e-02 1.398256e+00 > Core repulsion: 2.178028e+01 5.926764e+02 < (inc. core rep.): -1.212599e+01 -3.299676e+02 < Total: -1.212596e+01 -3.299667e+02 < Error: 5.011284e-09 1.363651e-07 > (inc. core rep.): 4.053807e+00 1.103106e+02 > Total: 4.105192e+00 1.117088e+02 > Error: 3.883652e-02 1.056804e+00 < Atom coordinates: 0 C -1.158961e-05 3.772319e-02 -1.675533e-05 -6.132957e-06 1.996225e-02 -8.866536e-06 < Atom coordinates: 1 C 2.822872e+00 -2.830489e-02 3.779618e-03 1.493800e+00 -1.497830e-02 2.000088e-03 < Atom coordinates: 2 H -6.616519e-01 1.967589e+00 1.884654e-03 -3.501311e-01 1.041203e+00 9.973160e-04 < Atom coordinates: 3 H -6.956209e-01 -9.832818e-01 -1.738056e+00 -3.681067e-01 -5.203303e-01 -9.197394e-01 < Atom coordinates: 4 H -6.992772e-01 -9.839549e-01 1.703464e+00 -3.700415e-01 -5.206865e-01 9.014341e-01 < Atom coordinates: 5 H 3.499718e+00 9.824991e-01 -1.701836e+00 1.851971e+00 5.199161e-01 -9.005728e-01 < Atom coordinates: 6 H 3.458385e+00 9.900422e-01 1.719418e+00 1.830098e+00 5.239078e-01 9.098767e-01 < Atom coordinates: 7 H 3.515054e+00 -1.965540e+00 1.617407e-05 1.860086e+00 -1.040119e+00 8.558949e-06 > Atom coordinates: 0 C -1.117612e-04 3.788192e-02 -4.209653e-06 -5.914148e-05 2.004625e-02 -2.227652e-06 > Atom coordinates: 1 C 2.823562e+00 -2.838105e-02 3.779081e-03 1.494164e+00 -1.501861e-02 1.999803e-03 > Atom coordinates: 2 H -6.700427e-01 1.978077e+00 1.837521e-03 -3.545713e-01 1.046753e+00 9.723742e-04 > Atom coordinates: 3 H -7.044915e-01 -9.892403e-01 -1.746854e+00 -3.728008e-01 -5.234834e-01 -9.243951e-01 > Atom coordinates: 4 H -7.082328e-01 -9.900091e-01 1.712095e+00 -3.747807e-01 -5.238902e-01 9.060015e-01 > Atom coordinates: 5 H 3.506189e+00 9.910419e-01 -1.716078e+00 1.855395e+00 5.244368e-01 -9.081094e-01 > Atom coordinates: 6 H 3.464519e+00 9.986510e-01 1.733757e+00 1.833345e+00 5.284633e-01 9.174645e-01 > Atom coordinates: 7 H 3.521644e+00 -1.982151e+00 -9.336534e-06 1.863574e+00 -1.048909e+00 -4.940681e-06 < Center of Mass: 1.409688e+00 4.008519e-03 9.965607e-04 7.459748e-01 2.121217e-03 5.273572e-04 > Center of Mass: 1.409688e+00 4.008507e-03 9.965589e-04 7.459748e-01 2.121210e-03 5.273563e-04 < Atom momenta: 0 C -5.885123e-04 -3.620993e-03 -8.507448e-04 -4.903702e-02 -3.017145e-01 -7.088719e-02 < Atom momenta: 1 C -2.786731e-05 2.082034e-03 8.481793e-06 -2.322007e-03 1.734828e-01 7.067342e-04 < Atom momenta: 2 H -1.055313e-03 8.308238e-04 -2.159312e-05 -8.793260e-02 6.922731e-02 -1.799218e-03 < Atom momenta: 3 H -5.489496e-05 1.365856e-03 2.097387e-03 -4.574051e-03 1.138082e-01 1.747620e-01 < Atom momenta: 4 H -3.352099e-04 9.136898e-04 -1.334479e-03 -2.793092e-02 7.613200e-02 -1.111937e-01 < Atom momenta: 5 H 5.740147e-04 -6.749423e-04 1.023876e-03 4.782902e-02 -5.623868e-02 8.531314e-02 < Atom momenta: 6 H 7.923160e-04 -7.422880e-04 -9.918855e-04 6.601869e-02 -6.185017e-02 -8.264756e-02 < Atom momenta: 7 H 6.954670e-04 -1.541813e-04 6.895676e-05 5.794888e-02 -1.284696e-02 5.745732e-03 > Atom momenta: 0 C -5.586920e-03 4.457922e-03 -2.085952e-04 -4.655227e-01 3.714505e-01 -1.738092e-02 > Atom momenta: 1 C 3.496969e-02 -1.793083e-03 -1.883885e-05 2.913803e+00 -1.494063e-01 -1.569723e-03 > Atom momenta: 2 H -3.678109e-02 4.537864e-02 -2.215032e-04 -3.064736e+00 3.781116e+00 -1.845646e-02 > Atom momenta: 3 H -3.783223e-02 -2.396619e-02 -3.529467e-02 -3.152321e+00 -1.996951e+00 -2.940882e+00 > Atom momenta: 4 H -3.847302e-02 -2.482047e-02 3.534037e-02 -3.205714e+00 -2.068133e+00 2.944690e+00 > Atom momenta: 5 H 2.809640e-02 3.567593e-02 -5.957778e-02 2.341095e+00 2.972650e+00 -4.964240e+00 > Atom momenta: 6 H 2.688380e-02 3.589014e-02 6.002131e-02 2.240058e+00 2.990499e+00 5.001197e+00 > Atom momenta: 7 H 2.872338e-02 -7.082290e-02 -4.030200e-05 2.393338e+00 -5.901225e+00 -3.358111e-03 --------------------------------------------------- ---------- Test of PM3/CIS-singlet-force -------- ---------- Without Davidson for the CIS -------- --------------------------------------------------- >>> C2H6 <<< MPI processes: 1 MKL_NUM_THREADS:1 OMP_NUM_THREADS:1 command: ../src/molds < c2h6_pm3_directCIS_singlet_force.in > temp.dat command: diff c2h6_pm3_directCIS_singlet_force.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < Energy of MO: 0 occ -1.267346e+00 -3.448652e+01 < Energy of MO: 1 occ -8.274441e-01 -2.251608e+01 < Energy of MO: 2 occ -5.676823e-01 -1.544755e+01 < Energy of MO: 3 occ -5.623206e-01 -1.530165e+01 < Energy of MO: 4 occ -4.990213e-01 -1.357917e+01 < Energy of MO: 5 occ -4.428108e-01 -1.204959e+01 < Energy of MO: 6 occ -4.364713e-01 -1.187708e+01 < Energy of MO: 7 unocc 1.458240e-01 3.968104e+00 < Energy of MO: 8 unocc 1.466731e-01 3.991211e+00 < Energy of MO: 9 unocc 1.509548e-01 4.107723e+00 < Energy of MO: 10 unocc 1.540652e-01 4.192360e+00 < Energy of MO: 11 unocc 1.736394e-01 4.725006e+00 < Energy of MO: 12 unocc 1.783150e-01 4.852237e+00 < Energy of MO: 13 unocc 1.840269e-01 5.007667e+00 > Energy of MO: 0 occ -3.510045e+00 -9.551394e+01 > Energy of MO: 1 occ -3.065410e+00 -8.341473e+01 > Energy of MO: 2 occ -2.785450e+00 -7.579655e+01 > Energy of MO: 3 occ -2.783610e+00 -7.574649e+01 > Energy of MO: 4 occ -2.689211e+00 -7.317775e+01 > Energy of MO: 5 occ -2.630753e+00 -7.158701e+01 > Energy of MO: 6 occ -2.562924e+00 -6.974127e+01 > Energy of MO: 7 unocc -2.502274e+00 -6.809087e+01 > Energy of MO: 8 unocc -2.483355e+00 -6.757607e+01 > Energy of MO: 9 unocc -2.481353e+00 -6.752159e+01 > Energy of MO: 10 unocc -2.419834e+00 -6.584756e+01 > Energy of MO: 11 unocc -2.080647e+00 -5.661773e+01 > Energy of MO: 12 unocc -2.024323e+00 -5.508507e+01 > Energy of MO: 13 unocc -2.005299e+00 -5.456740e+01 < Electronic energy(SCF): -1.212596e+01 -3.299667e+02 > Electronic energy(SCF): 4.144028e+00 1.127656e+02 < Total Dipole moment(SCF): -1.756247e-02 -3.270272e-02 -1.363573e-02 3.954543e-02 -4.463936e-02 -8.312204e-02 -3.465858e-02 1.005145e-01 > Total Dipole moment(SCF): 6.569508e+00 -1.642166e-01 -1.821230e-02 6.571585e+00 1.669803e+01 -4.173971e-01 -4.629105e-02 1.670331e+01 < Electronic Dipole moment(SCF): 1.012444e-02 -2.136713e-02 5.086683e-04 2.364989e-02 2.573377e-02 -5.430985e-02 1.292906e-03 6.011205e-02 > Electronic Dipole moment(SCF): 6.597195e+00 -1.528810e-01 -4.067894e-03 6.598967e+00 1.676840e+01 -3.885849e-01 -1.033956e-02 1.677291e+01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.174044e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.159704e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 4.160154e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 3.677095e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 3.744781e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 3.752872e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 3.744436e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 4.258139e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -6.642274e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.524534e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Excitation energies: 1 2.692493e-01 7.326706e+00 -6.090879e-01 (6 -> 8) < Excitation energies: 2 2.853618e-01 7.765152e+00 8.573696e-01 (6 -> 7) < Excitation energies: 3 2.895809e-01 7.879962e+00 -7.894735e-01 (5 -> 7) < Excitation energies: 4 2.934327e-01 7.984775e+00 7.664218e-01 (6 -> 10) < Excitation energies: 5 2.951240e-01 8.030797e+00 5.755698e-01 (6 -> 12) < Excitation energies: 6 3.012362e-01 8.197119e+00 5.901889e-01 (5 -> 13) < Excitation energies: 7 3.232280e-01 8.795551e+00 7.109278e-01 (6 -> 9) < Excitation energies: 8 3.247585e-01 8.837200e+00 8.508117e-01 (4 -> 7) < Excitation energies: 9 3.350517e-01 9.117294e+00 8.497680e-01 (6 -> 11) < Excitation energies: 10 3.402924e-01 9.259902e+00 8.920155e-01 (5 -> 11) < Excitation energies: 11 3.425944e-01 9.322544e+00 5.908558e-01 (5 -> 9) < Excitation energies: 12 3.464747e-01 9.428131e+00 5.803904e-01 (5 -> 8) < Excitation energies: 13 3.490881e-01 9.499246e+00 6.903454e-01 (5 -> 12) < Excitation energies: 14 3.606868e-01 9.814866e+00 5.942548e-01 (6 -> 12) < Excitation energies: 15 3.618430e-01 9.846328e+00 6.409886e-01 (6 -> 13) < Excitation energies: 16 3.879885e-01 1.055779e+01 8.831510e-01 (4 -> 8) < Excitation energies: 17 3.940770e-01 1.072347e+01 8.997927e-01 (4 -> 9) < Excitation energies: 18 4.002150e-01 1.089049e+01 8.967807e-01 (4 -> 10) < Excitation energies: 19 4.018487e-01 1.093495e+01 9.719655e-01 (4 -> 12) < Excitation energies: 20 4.052586e-01 1.102774e+01 9.665813e-01 (4 -> 13) < Excitation energies: 21 4.123003e-01 1.121935e+01 8.585628e-01 (4 -> 11) < Excitation energies: 22 4.336865e-01 1.180131e+01 -7.758796e-01 (3 -> 7) < Excitation energies: 23 4.391969e-01 1.195125e+01 7.673005e-01 (2 -> 7) < Excitation energies: 24 4.635314e-01 1.261343e+01 8.269670e-01 (3 -> 8) < Excitation energies: 25 4.691340e-01 1.276589e+01 7.569170e-01 (3 -> 9) < Excitation energies: 26 4.719833e-01 1.284342e+01 7.527175e-01 (2 -> 8) < Excitation energies: 27 4.755831e-01 1.294138e+01 8.423186e-01 (2 -> 9) < Excitation energies: 28 4.765290e-01 1.296712e+01 8.264832e-01 (3 -> 10) < Excitation energies: 29 4.811608e-01 1.309316e+01 6.626313e-01 (2 -> 10) < Excitation energies: 30 4.873764e-01 1.326229e+01 5.356953e-01 (3 -> 12) < Excitation energies: 31 4.887782e-01 1.330044e+01 7.903449e-01 (3 -> 11) < Excitation energies: 32 4.931974e-01 1.342069e+01 8.266399e-01 (2 -> 11) < Excitation energies: 33 4.949827e-01 1.346927e+01 -7.421999e-01 (2 -> 12) < Excitation energies: 34 5.032875e-01 1.369526e+01 7.210432e-01 (2 -> 13) < Excitation energies: 35 5.036422e-01 1.370491e+01 6.324255e-01 (3 -> 13) < Excitation energies: 36 7.092532e-01 1.929992e+01 9.173550e-01 (1 -> 7) < Excitation energies: 37 7.140467e-01 1.943036e+01 9.307018e-01 (1 -> 8) < Excitation energies: 38 7.171695e-01 1.951533e+01 9.462074e-01 (1 -> 9) < Excitation energies: 39 7.269535e-01 1.978157e+01 9.547449e-01 (1 -> 10) < Excitation energies: 40 7.439535e-01 2.024417e+01 9.833087e-01 (1 -> 12) < Excitation energies: 41 7.468233e-01 2.032226e+01 9.741888e-01 (1 -> 11) < Excitation energies: 42 7.477853e-01 2.034844e+01 9.754320e-01 (1 -> 13) < Excitation energies: 43 1.107625e+00 3.014025e+01 -7.755024e-01 (0 -> 7) < Excitation energies: 44 1.149009e+00 3.126638e+01 9.354525e-01 (0 -> 8) < Excitation energies: 45 1.152999e+00 3.137495e+01 9.464152e-01 (0 -> 9) < Excitation energies: 46 1.162344e+00 3.162924e+01 9.557928e-01 (0 -> 10) < Excitation energies: 47 1.171343e+00 3.187412e+01 8.386448e-01 (0 -> 11) < Excitation energies: 48 1.176330e+00 3.200982e+01 9.933799e-01 (0 -> 12) < Excitation energies: 49 1.181425e+00 3.214846e+01 9.928423e-01 (0 -> 13) > Excitation energies: 1 -5.303959e-02 -1.443292e+00 1.214425e-03 (6 -> 7) > Excitation energies: 2 -3.826123e-02 -1.041149e+00 2.816008e-02 (6 -> 7) > Excitation energies: 3 -1.758898e-02 -4.786244e-01 1.979767e-02 (6 -> 8) > Excitation energies: 4 2.750948e-02 7.485770e-01 9.723150e-01 (6 -> 7) > Excitation energies: 5 4.169096e-02 1.134478e+00 9.453740e-01 (6 -> 8) > Excitation energies: 6 4.277136e-02 1.163877e+00 9.455202e-01 (6 -> 9) > Excitation energies: 7 8.157242e-02 2.219716e+00 2.220605e-02 (6 -> 7) > Excitation energies: 8 8.445842e-02 2.298249e+00 9.613951e-02 (6 -> 7) > Excitation energies: 9 1.545061e-01 4.204360e+00 8.909494e-02 (6 -> 11) > Excitation energies: 10 1.907243e-01 5.189914e+00 3.785990e-02 (6 -> 8) > Excitation energies: 11 1.923020e-01 5.232845e+00 3.954327e-02 (6 -> 9) > Excitation energies: 12 2.036665e-01 5.542093e+00 1.598197e-01 (6 -> 10) > Excitation energies: 13 2.584249e-01 7.032155e+00 9.194840e-01 (5 -> 11) > Excitation energies: 14 2.780443e-01 7.566032e+00 5.325486e-02 (5 -> 11) > Excitation energies: 15 2.810220e-01 7.647060e+00 1.089223e-01 (5 -> 11) > Excitation energies: 16 2.986250e-01 8.126066e+00 3.951398e-01 (5 -> 12) > Excitation energies: 17 2.998558e-01 8.159556e+00 7.280660e-01 (5 -> 12) > Excitation energies: 18 3.007711e-01 8.184463e+00 -1.782898e-01 (5 -> 13) > Excitation energies: 19 3.009903e-01 8.190428e+00 4.142595e-01 (5 -> 12) > Excitation energies: 20 3.025964e-01 8.234133e+00 4.004886e-01 (5 -> 13) > Excitation energies: 21 3.030874e-01 8.247495e+00 5.716154e-01 (5 -> 13) > Excitation energies: 22 3.391970e-01 9.230093e+00 5.650921e-01 (6 -> 11) > Excitation energies: 23 3.492974e-01 9.504943e+00 9.277702e-01 (6 -> 12) > Excitation energies: 24 3.623146e-01 9.859161e+00 8.841939e-02 (5 -> 10) > Excitation energies: 25 3.682891e-01 1.002174e+01 8.816883e-01 (6 -> 13) > Excitation energies: 26 4.117865e-01 1.120537e+01 6.117353e-01 (6 -> 11) > Excitation energies: 27 4.886518e-01 1.329700e+01 2.652807e-01 (4 -> 11) > Excitation energies: 28 5.310270e-01 1.445009e+01 1.724768e-01 (4 -> 12) > Excitation energies: 29 5.483104e-01 1.492040e+01 8.499975e-02 (4 -> 11) > Excitation energies: 30 5.494074e-01 1.495026e+01 4.540571e-02 (4 -> 11) > Excitation energies: 31 5.599053e-01 1.523592e+01 9.224381e-01 (4 -> 11) > Excitation energies: 32 5.870227e-01 1.597383e+01 9.215673e-01 (4 -> 12) > Excitation energies: 33 6.041003e-01 1.643854e+01 9.251364e-01 (4 -> 13) > Excitation energies: 34 6.962321e-01 1.894559e+01 7.340718e-01 (3 -> 11) > Excitation energies: 35 7.015947e-01 1.909152e+01 7.329375e-01 (2 -> 11) > Excitation energies: 36 7.543925e-01 2.052823e+01 7.946493e-01 (3 -> 12) > Excitation energies: 37 7.578463e-01 2.062221e+01 7.937667e-01 (2 -> 12) > Excitation energies: 38 7.713604e-01 2.098995e+01 -7.287578e-01 (3 -> 13) > Excitation energies: 39 7.769700e-01 2.114260e+01 7.274521e-01 (2 -> 13) > Excitation energies: 40 8.677384e-01 2.361255e+01 9.337980e-01 (1 -> 11) > Excitation energies: 41 8.914251e-01 2.425711e+01 9.437601e-01 (1 -> 12) > Excitation energies: 42 9.104229e-01 2.477406e+01 9.219123e-01 (1 -> 13) > Excitation energies: 43 9.794645e-01 2.665280e+01 9.749269e-01 (0 -> 7) > Excitation energies: 44 1.009394e+00 2.746722e+01 9.933860e-01 (0 -> 8) > Excitation energies: 45 1.011013e+00 2.751128e+01 9.940338e-01 (0 -> 9) > Excitation energies: 46 1.044997e+00 2.843604e+01 9.850225e-01 (0 -> 10) > Excitation energies: 47 1.382207e+00 3.761207e+01 9.850134e-01 (0 -> 11) > Excitation energies: 48 1.427453e+00 3.884329e+01 9.787201e-01 (0 -> 12) > Excitation energies: 49 1.445876e+00 3.934459e+01 9.771652e-01 (0 -> 13) < Total dipole moment: 0 -1.756247e-02 -3.270272e-02 -1.363573e-02 3.954543e-02 -4.463936e-02 -8.312204e-02 -3.465858e-02 1.005145e-01 < Total dipole moment: 1 -2.481910e-02 -8.193952e-02 -1.653058e-02 8.719710e-02 -6.308388e-02 -2.082695e-01 -4.201655e-02 2.216330e-01 < Total dipole moment: 2 -3.897313e-02 -3.848382e-02 -3.566963e-02 6.536231e-02 -9.905982e-02 -9.781612e-02 -9.066318e-02 1.661344e-01 < Total dipole moment: 3 -9.143994e-02 -5.150514e-02 -4.032905e-02 1.124299e-01 -2.324172e-01 -1.309130e-01 -1.025062e-01 2.857683e-01 < Total dipole moment: 4 1.043005e-01 8.521569e-02 2.357815e-02 1.367342e-01 2.651054e-01 2.165967e-01 5.992968e-02 3.475437e-01 < Total dipole moment: 5 6.136801e-02 4.044671e-02 9.203236e-03 7.407205e-02 1.559820e-01 1.028053e-01 2.339230e-02 1.882724e-01 < Total dipole moment: 6 1.579476e-02 2.971093e-02 5.732276e-03 3.413316e-02 4.014628e-02 7.551766e-02 1.456999e-02 8.675785e-02 < Total dipole moment: 7 -1.877718e-02 -1.127666e-01 -9.607304e-03 1.147222e-01 -4.772683e-02 -2.866241e-01 -2.441933e-02 2.915948e-01 < Total dipole moment: 8 -1.021154e-01 -6.574314e-02 -5.457577e-02 1.331474e-01 -2.595516e-01 -1.671024e-01 -1.387178e-01 3.384271e-01 < Total dipole moment: 9 1.872865e-02 -1.616807e-02 -4.880447e-03 2.521880e-02 4.760350e-02 -4.109516e-02 -1.240486e-02 6.409981e-02 < Total dipole moment: 10 -3.567218e-02 -3.174745e-02 -5.693828e-03 4.809183e-02 -9.066965e-02 -8.069398e-02 -1.447227e-02 1.222373e-01 < Total dipole moment: 11 -4.608258e-02 -1.014867e-01 -1.989905e-02 1.132216e-01 -1.171302e-01 -2.579535e-01 -5.057834e-02 2.877806e-01 < Total dipole moment: 12 -2.256161e-02 -8.379659e-02 -1.780586e-02 8.858862e-02 -5.734591e-02 -2.129897e-01 -4.525799e-02 2.251698e-01 < Total dipole moment: 13 1.788377e-02 -2.108934e-02 -2.122683e-03 2.773257e-02 4.545601e-02 -5.360377e-02 -5.395323e-03 7.048917e-02 < Total dipole moment: 14 4.509204e-02 1.927922e-02 8.383813e-03 4.975207e-02 1.146126e-01 4.900290e-02 2.130953e-02 1.264572e-01 < Total dipole moment: 15 4.702750e-02 8.175319e-03 7.118331e-03 4.826067e-02 1.195320e-01 2.077959e-02 1.809300e-02 1.226664e-01 < Total dipole moment: 16 -6.418639e-02 -5.469067e-02 -5.516997e-02 1.007705e-01 -1.631456e-01 -1.390098e-01 -1.402281e-01 2.561330e-01 < Total dipole moment: 17 -5.675696e-02 -1.853971e-01 -7.156132e-03 1.940223e-01 -1.442618e-01 -4.712326e-01 -1.818908e-02 4.931556e-01 < Total dipole moment: 18 9.646258e-02 1.124838e-01 2.131851e-02 1.497067e-01 2.451835e-01 2.859053e-01 5.418626e-02 3.805167e-01 < Total dipole moment: 19 3.092566e-02 -2.606535e-02 -1.070249e-02 4.183709e-02 7.860519e-02 -6.625153e-02 -2.720302e-02 1.063393e-01 < Total dipole moment: 20 -3.169170e-02 -2.757919e-02 -1.563037e-02 4.482504e-02 -8.055229e-02 -7.009932e-02 -3.972845e-02 1.139339e-01 < Total dipole moment: 21 -4.544101e-02 -5.112496e-02 -2.245302e-02 7.199156e-02 -1.154996e-01 -1.299467e-01 -5.706990e-02 1.829843e-01 < Total dipole moment: 22 -1.370129e-01 -6.868753e-02 -3.641791e-02 1.575334e-01 -3.482520e-01 -1.745863e-01 -9.256510e-02 4.004100e-01 < Total dipole moment: 23 -8.037588e-02 -3.578590e-02 -5.086798e-02 1.016291e-01 -2.042952e-01 -9.095871e-02 -1.292935e-01 2.583153e-01 < Total dipole moment: 24 -8.605657e-02 -5.952327e-02 -3.675041e-02 1.109024e-01 -2.187340e-01 -1.512931e-01 -9.341025e-02 2.818859e-01 < Total dipole moment: 25 -7.589704e-02 -1.366126e-01 -9.352272e-03 1.565594e-01 -1.929111e-01 -3.472347e-01 -2.377111e-02 3.979343e-01 < Total dipole moment: 26 -6.082474e-02 -6.729329e-02 -3.836304e-02 9.848735e-02 -1.546011e-01 -1.710425e-01 -9.750914e-02 2.503299e-01 < Total dipole moment: 27 -5.179928e-02 -1.444904e-01 -1.103225e-02 1.538908e-01 -1.316607e-01 -3.672582e-01 -2.804119e-02 3.911514e-01 < Total dipole moment: 28 3.548421e-02 6.724772e-02 2.429402e-02 7.982220e-02 9.019189e-02 1.709267e-01 6.174926e-02 2.028878e-01 < Total dipole moment: 29 3.967060e-02 5.526455e-02 5.261469e-03 6.823203e-02 1.008326e-01 1.404685e-01 1.337332e-02 1.734286e-01 < Total dipole moment: 30 8.141835e-03 1.909074e-02 -1.735468e-04 2.075515e-02 2.069449e-02 4.852384e-02 -4.411120e-04 5.275433e-02 < Total dipole moment: 31 -6.886189e-02 -3.267510e-02 -8.116677e-03 7.665183e-02 -1.750295e-01 -8.305183e-02 -2.063054e-02 1.948296e-01 < Total dipole moment: 32 -2.994064e-02 -5.479513e-03 -2.328298e-02 3.832185e-02 -7.610153e-02 -1.392754e-02 -5.917946e-02 9.740445e-02 < Total dipole moment: 33 -1.369097e-02 -2.123413e-02 -1.105333e-02 2.757729e-02 -3.479898e-02 -5.397178e-02 -2.809477e-02 7.009449e-02 < Total dipole moment: 34 -2.260702e-02 -1.300922e-02 -1.064289e-02 2.817070e-02 -5.746132e-02 -3.306616e-02 -2.705153e-02 7.160279e-02 < Total dipole moment: 35 -2.377035e-02 -1.591624e-02 -7.711328e-03 2.962804e-02 -6.041822e-02 -4.045506e-02 -1.960024e-02 7.530699e-02 < Total dipole moment: 36 -8.084799e-02 -6.336854e-02 -5.646654e-02 1.172196e-01 -2.054951e-01 -1.610668e-01 -1.435237e-01 2.979426e-01 < Total dipole moment: 37 -3.972223e-02 -5.101624e-02 -5.460464e-02 8.462966e-02 -1.009639e-01 -1.296704e-01 -1.387912e-01 2.151072e-01 < Total dipole moment: 38 -2.205876e-02 -1.948506e-01 7.184167e-04 1.960966e-01 -5.606778e-02 -4.952610e-01 1.826034e-03 4.984279e-01 < Total dipole moment: 39 1.356997e-01 1.283428e-01 2.846139e-02 1.889348e-01 3.449144e-01 3.262150e-01 7.234164e-02 4.802244e-01 < Total dipole moment: 40 6.055888e-02 -2.439874e-02 -6.975164e-03 6.566071e-02 1.539253e-01 -6.201542e-02 -1.772910e-02 1.668929e-01 < Total dipole moment: 41 -1.172409e-03 -3.531115e-02 -1.084302e-02 3.695704e-02 -2.979966e-03 -8.975201e-02 -2.756022e-02 9.393545e-02 < Total dipole moment: 42 -1.348026e-03 -2.704361e-02 -1.076649e-02 2.913917e-02 -3.426341e-03 -6.873801e-02 -2.736569e-02 7.406440e-02 < Total dipole moment: 43 -1.152645e-01 -8.562352e-02 -5.651433e-02 1.543086e-01 -2.929731e-01 -2.176333e-01 -1.436451e-01 3.922135e-01 < Total dipole moment: 44 -9.484123e-02 -7.692594e-02 -6.751944e-02 1.395397e-01 -2.410624e-01 -1.955263e-01 -1.716173e-01 3.546747e-01 < Total dipole moment: 45 -7.304335e-02 -2.178390e-01 -1.060895e-02 2.300037e-01 -1.856577e-01 -5.536915e-01 -2.696528e-02 5.846112e-01 < Total dipole moment: 46 8.245651e-02 9.978343e-02 1.685998e-02 1.305376e-01 2.095836e-01 2.536242e-01 4.285380e-02 3.317936e-01 < Total dipole moment: 47 -7.844070e-02 -6.845067e-02 -3.640787e-02 1.102904e-01 -1.993764e-01 -1.739843e-01 -9.253959e-02 2.803303e-01 < Total dipole moment: 48 7.874246e-03 -5.059963e-02 -1.872072e-02 5.452332e-02 2.001434e-02 -1.286115e-01 -4.758335e-02 1.385845e-01 < Total dipole moment: 49 -5.487432e-02 -5.067466e-02 -2.311265e-02 7.818764e-02 -1.394766e-01 -1.288022e-01 -5.874650e-02 1.987332e-01 > Total dipole moment: 0 6.569508e+00 -1.642166e-01 -1.821230e-02 6.571585e+00 1.669803e+01 -4.173971e-01 -4.629105e-02 1.670331e+01 > Total dipole moment: 1 6.569509e+00 -1.642166e-01 -1.821229e-02 6.571587e+00 1.669803e+01 -4.173971e-01 -4.629102e-02 1.670331e+01 > Total dipole moment: 2 6.570293e+00 -1.642197e-01 -1.820739e-02 6.572370e+00 1.670002e+01 -4.174050e-01 -4.627859e-02 1.670530e+01 > Total dipole moment: 3 6.570034e+00 -1.642295e-01 -1.821570e-02 6.572111e+00 1.669936e+01 -4.174297e-01 -4.629970e-02 1.670464e+01 > Total dipole moment: 4 7.501746e+00 -1.678247e-01 -1.234017e-02 7.503633e+00 1.906754e+01 -4.265680e-01 -3.136559e-02 1.907234e+01 > Total dipole moment: 5 7.671965e+00 -1.964467e-01 -2.742183e-02 7.674529e+00 1.950019e+01 -4.993179e-01 -6.969935e-02 1.950671e+01 > Total dipole moment: 6 7.668526e+00 -2.010473e-01 -2.056624e-02 7.671189e+00 1.949145e+01 -5.110114e-01 -5.227419e-02 1.949822e+01 > Total dipole moment: 7 6.570027e+00 -1.642368e-01 -1.821155e-02 6.572104e+00 1.669935e+01 -4.174485e-01 -4.628914e-02 1.670463e+01 > Total dipole moment: 8 6.579783e+00 -1.645711e-01 -1.817257e-02 6.581866e+00 1.672414e+01 -4.182981e-01 -4.619008e-02 1.672944e+01 > Total dipole moment: 9 6.565457e+00 -1.675041e-01 -1.846451e-02 6.567619e+00 1.668773e+01 -4.257532e-01 -4.693211e-02 1.669323e+01 > Total dipole moment: 10 6.571462e+00 -1.642767e-01 -1.822971e-02 6.573541e+00 1.670299e+01 -4.175498e-01 -4.633530e-02 1.670828e+01 > Total dipole moment: 11 6.571737e+00 -1.642849e-01 -1.821475e-02 6.573815e+00 1.670369e+01 -4.175707e-01 -4.629729e-02 1.670898e+01 > Total dipole moment: 12 6.541659e+00 -1.713674e-01 -1.938030e-02 6.543932e+00 1.662724e+01 -4.355725e-01 -4.925981e-02 1.663302e+01 > Total dipole moment: 13 6.478925e+00 -5.511621e-01 -4.223443e-02 6.502463e+00 1.646779e+01 -1.400915e+00 -1.073492e-01 1.652762e+01 > Total dipole moment: 14 6.569562e+00 -1.654648e-01 -1.829006e-02 6.571671e+00 1.669817e+01 -4.205697e-01 -4.648871e-02 1.670353e+01 > Total dipole moment: 15 6.571245e+00 -1.665667e-01 -1.851959e-02 6.573381e+00 1.670244e+01 -4.233704e-01 -4.707211e-02 1.670787e+01 > Total dipole moment: 16 6.609354e+00 -2.469722e-01 -1.643204e-02 6.613987e+00 1.679930e+01 -6.277408e-01 -4.176608e-02 1.681108e+01 > Total dipole moment: 17 6.695715e+00 -4.560941e-01 -1.202386e-02 6.711242e+00 1.701881e+01 -1.159276e+00 -3.056162e-02 1.705828e+01 > Total dipole moment: 18 6.574415e+00 -1.492467e-01 -1.811221e-02 6.576134e+00 1.671050e+01 -3.793474e-01 -4.603666e-02 1.671487e+01 > Total dipole moment: 19 6.605332e+00 -2.504760e-01 -1.640991e-02 6.610100e+00 1.678908e+01 -6.366467e-01 -4.170985e-02 1.680120e+01 > Total dipole moment: 20 6.533392e+00 -4.078058e-02 -2.021112e-02 6.533550e+00 1.660623e+01 -1.036539e-01 -5.137154e-02 1.660663e+01 > Total dipole moment: 21 6.448529e+00 1.009657e-01 -2.412617e-02 6.449365e+00 1.639053e+01 2.566294e-01 -6.132261e-02 1.639265e+01 > Total dipole moment: 22 6.367518e+00 -2.171300e-01 -2.846700e-02 6.371283e+00 1.618462e+01 -5.518896e-01 -7.235592e-02 1.619419e+01 > Total dipole moment: 23 6.323972e+00 -6.777691e-01 -1.106705e-02 6.360198e+00 1.607394e+01 -1.722718e+00 -2.812964e-02 1.616601e+01 > Total dipole moment: 24 6.564576e+00 -1.647284e-01 -1.855016e-02 6.566669e+00 1.668549e+01 -4.186978e-01 -4.714981e-02 1.669081e+01 > Total dipole moment: 25 6.230519e+00 7.763175e-01 -1.727381e-02 6.278721e+00 1.583640e+01 1.973203e+00 -4.390566e-02 1.595892e+01 > Total dipole moment: 26 6.105894e+00 -2.243784e-01 -3.610806e-02 6.110122e+00 1.551964e+01 -5.703131e-01 -9.177756e-02 1.553038e+01 > Total dipole moment: 27 6.482175e+00 -2.010208e-01 -2.075571e-02 6.485325e+00 1.647605e+01 -5.109440e-01 -5.275576e-02 1.648405e+01 > Total dipole moment: 28 6.504110e+00 -1.921225e-01 -1.891352e-02 6.506975e+00 1.653180e+01 -4.883268e-01 -4.807337e-02 1.653908e+01 > Total dipole moment: 29 6.560864e+00 -1.681013e-01 -1.844611e-02 6.563044e+00 1.667606e+01 -4.272709e-01 -4.688534e-02 1.668160e+01 > Total dipole moment: 30 6.564802e+00 -1.660579e-01 -1.834494e-02 6.566927e+00 1.668606e+01 -4.220773e-01 -4.662818e-02 1.669147e+01 > Total dipole moment: 31 5.536138e+00 -5.453505e-01 -4.422342e-02 5.563109e+00 1.407146e+01 -1.386143e+00 -1.124047e-01 1.414002e+01 > Total dipole moment: 32 5.870066e+00 -6.348142e-01 -9.630194e-03 5.904300e+00 1.492022e+01 -1.613537e+00 -2.447752e-02 1.500724e+01 > Total dipole moment: 33 5.711843e+00 7.578495e-01 -1.582008e-02 5.761921e+00 1.451806e+01 1.926262e+00 -4.021063e-02 1.464535e+01 > Total dipole moment: 34 5.216171e+00 -6.287756e-01 -4.702576e-02 5.254142e+00 1.325819e+01 -1.598188e+00 -1.195276e-01 1.335470e+01 > Total dipole moment: 35 5.223725e+00 -6.290963e-01 -4.678950e-02 5.261678e+00 1.327739e+01 -1.599004e+00 -1.189271e-01 1.337385e+01 > Total dipole moment: 36 5.608240e+00 -6.630162e-01 -7.441780e-03 5.647300e+00 1.425473e+01 -1.685219e+00 -1.891512e-02 1.435401e+01 > Total dipole moment: 37 5.615672e+00 -6.654151e-01 -6.416129e-03 5.654961e+00 1.427362e+01 -1.691317e+00 -1.630818e-02 1.437348e+01 > Total dipole moment: 38 5.464143e+00 8.621690e-01 -1.317845e-02 5.531760e+00 1.388847e+01 2.191416e+00 -3.349630e-02 1.406033e+01 > Total dipole moment: 39 5.472965e+00 8.624400e-01 -1.294803e-02 5.540515e+00 1.391089e+01 2.192104e+00 -3.291062e-02 1.408259e+01 > Total dipole moment: 40 5.921730e+00 -5.801977e-01 -4.402902e-02 5.950248e+00 1.505154e+01 -1.474716e+00 -1.119106e-01 1.512403e+01 > Total dipole moment: 41 6.227599e+00 -6.571798e-01 -7.734142e-03 6.262183e+00 1.582898e+01 -1.670385e+00 -1.965823e-02 1.591688e+01 > Total dipole moment: 42 6.093388e+00 7.474040e-01 -1.480270e-02 6.139072e+00 1.548785e+01 1.899712e+00 -3.762473e-02 1.560397e+01 > Total dipole moment: 43 7.142454e+00 -1.628370e-01 -9.407839e-03 7.144316e+00 1.815431e+01 -4.138905e-01 -2.391235e-02 1.815904e+01 > Total dipole moment: 44 7.303601e+00 -1.823612e-01 -2.439560e-02 7.305918e+00 1.856391e+01 -4.635159e-01 -6.200745e-02 1.856979e+01 > Total dipole moment: 45 7.305966e+00 -1.881059e-01 -1.586022e-02 7.308404e+00 1.856992e+01 -4.781175e-01 -4.031266e-02 1.857611e+01 > Total dipole moment: 46 5.171120e+00 -3.320642e-01 -6.092117e-02 5.182129e+00 1.314368e+01 -8.440232e-01 -1.548462e-01 1.317166e+01 > Total dipole moment: 47 5.570733e+00 -6.363987e-01 -4.717221e-02 5.607164e+00 1.415939e+01 -1.617565e+00 -1.198998e-01 1.425199e+01 > Total dipole moment: 48 5.961389e+00 -6.756337e-01 -7.249196e-03 5.999558e+00 1.515234e+01 -1.717290e+00 -1.842562e-02 1.524936e+01 > Total dipole moment: 49 5.819869e+00 8.493988e-01 -1.350086e-02 5.881542e+00 1.479263e+01 2.158957e+00 -3.431576e-02 1.494939e+01 < Electronic dipole moment: 0 1.012444e-02 -2.136713e-02 5.086683e-04 2.364989e-02 2.573377e-02 -5.430985e-02 1.292906e-03 6.011205e-02 < Electronic dipole moment: 1 2.867808e-03 -7.060394e-02 -2.386179e-03 7.070244e-02 7.289242e-03 -1.794574e-01 -6.065063e-03 1.797077e-01 < Electronic dipole moment: 2 -1.128621e-02 -2.714823e-02 -2.152523e-02 3.643817e-02 -2.868670e-02 -6.900394e-02 -5.471169e-02 9.261662e-02 < Electronic dipole moment: 3 -6.375303e-02 -4.016955e-02 -2.618465e-02 7.977266e-02 -1.620441e-01 -1.021008e-01 -6.655475e-02 2.027619e-01 < Electronic dipole moment: 4 1.319874e-01 9.655127e-02 3.772255e-02 1.678267e-01 3.354786e-01 2.454089e-01 9.588117e-02 4.265731e-01 < Electronic dipole moment: 5 8.905492e-02 5.178229e-02 2.334764e-02 1.056281e-01 2.263551e-01 1.316175e-01 5.934379e-02 2.684799e-01 < Electronic dipole moment: 6 4.348167e-02 4.104651e-02 1.987668e-02 6.301233e-02 1.105194e-01 1.043298e-01 5.052148e-02 1.601614e-01 < Electronic dipole moment: 7 8.909737e-03 -1.014310e-01 4.537098e-03 1.019226e-01 2.264630e-02 -2.578119e-01 1.153215e-02 2.590614e-01 < Electronic dipole moment: 8 -7.442852e-02 -5.440755e-02 -4.043137e-02 1.006702e-01 -1.891785e-01 -1.382902e-01 -1.027663e-01 2.558781e-01 < Electronic dipole moment: 9 4.641557e-02 -4.832491e-03 9.263954e-03 4.757708e-02 1.179766e-01 -1.228297e-02 2.354663e-02 1.209289e-01 < Electronic dipole moment: 10 -7.985263e-03 -2.041186e-02 8.450573e-03 2.349087e-02 -2.029652e-02 -5.188179e-02 2.147922e-02 5.970784e-02 < Electronic dipole moment: 11 -1.839566e-02 -9.015110e-02 -5.754646e-03 9.218859e-02 -4.675712e-02 -2.291413e-01 -1.462686e-02 2.343201e-01 < Electronic dipole moment: 12 5.125301e-03 -7.246100e-02 -3.661460e-03 7.273426e-02 1.302722e-02 -1.841775e-01 -9.306505e-03 1.848721e-01 < Electronic dipole moment: 13 4.557068e-02 -9.753758e-03 1.202172e-02 4.812842e-02 1.158291e-01 -2.479159e-02 3.055617e-02 1.223303e-01 < Electronic dipole moment: 14 7.277895e-02 3.061481e-02 2.252821e-02 8.210702e-02 1.849857e-01 7.781509e-02 5.726102e-02 2.086953e-01 < Electronic dipole moment: 15 7.471441e-02 1.951090e-02 2.126273e-02 8.009384e-02 1.899051e-01 4.959178e-02 5.404448e-02 2.035783e-01 < Electronic dipole moment: 16 -3.649947e-02 -4.335508e-02 -4.102557e-02 6.996408e-02 -9.277243e-02 -1.101976e-01 -1.042766e-01 1.778310e-01 < Electronic dipole moment: 17 -2.907005e-02 -1.740615e-01 6.988270e-03 1.766107e-01 -7.388871e-02 -4.424204e-01 1.776241e-02 4.488996e-01 < Electronic dipole moment: 18 1.241495e-01 1.238194e-01 3.546291e-02 1.788909e-01 3.155566e-01 3.147175e-01 9.013775e-02 4.546954e-01 < Electronic dipole moment: 19 5.861257e-02 -1.472977e-02 3.441911e-03 6.053302e-02 1.489783e-01 -3.743935e-02 8.748466e-03 1.538596e-01 < Electronic dipole moment: 20 -4.004792e-03 -1.624361e-02 -1.485971e-03 1.679587e-02 -1.017917e-02 -4.128713e-02 -3.776962e-03 4.269085e-02 < Electronic dipole moment: 21 -1.775410e-02 -3.978938e-02 -8.308619e-03 4.435578e-02 -4.512643e-02 -1.011345e-01 -2.111841e-02 1.127412e-01 < Electronic dipole moment: 22 -1.093260e-01 -5.735195e-02 -2.227350e-02 1.254493e-01 -2.778789e-01 -1.457741e-01 -5.661361e-02 3.188603e-01 < Electronic dipole moment: 23 -5.268897e-02 -2.445032e-02 -3.672358e-02 6.872094e-02 -1.339220e-01 -6.214652e-02 -9.334205e-02 1.746712e-01 < Electronic dipole moment: 24 -5.836966e-02 -4.818768e-02 -2.260601e-02 7.899432e-02 -1.483609e-01 -1.224809e-01 -5.745876e-02 2.007836e-01 < Electronic dipole moment: 25 -4.821013e-02 -1.252770e-01 4.792130e-03 1.343187e-01 -1.225379e-01 -3.184225e-01 1.218038e-02 3.414042e-01 < Electronic dipole moment: 26 -3.313782e-02 -5.595771e-02 -2.421864e-02 6.939685e-02 -8.422796e-02 -1.422303e-01 -6.155765e-02 1.763892e-01 < Electronic dipole moment: 27 -2.411237e-02 -1.331549e-01 3.112150e-03 1.353562e-01 -6.128755e-02 -3.384460e-01 7.910297e-03 3.440413e-01 < Electronic dipole moment: 28 6.317113e-02 7.858330e-02 3.843842e-02 1.079048e-01 1.605650e-01 1.997389e-01 9.770075e-02 2.742666e-01 < Electronic dipole moment: 29 6.735751e-02 6.660013e-02 1.940587e-02 9.669126e-02 1.712058e-01 1.692807e-01 4.932481e-02 2.457647e-01 < Electronic dipole moment: 30 3.582875e-02 3.042633e-02 1.397085e-02 4.903718e-02 9.106761e-02 7.733602e-02 3.551038e-02 1.246401e-01 < Electronic dipole moment: 31 -4.117498e-02 -2.133951e-02 6.027724e-03 4.676631e-02 -1.046564e-01 -5.423965e-02 1.532095e-02 1.188681e-01 < Electronic dipole moment: 32 -2.253725e-03 5.856071e-03 -9.138584e-03 1.108542e-02 -5.728399e-03 1.488465e-02 -2.322797e-02 2.817634e-02 < Electronic dipole moment: 33 1.399594e-02 -9.898542e-03 3.091072e-03 1.741902e-02 3.557415e-02 -2.515959e-02 7.856722e-03 4.427475e-02 < Electronic dipole moment: 34 5.079894e-03 -1.673641e-03 3.501514e-03 6.392730e-03 1.291181e-02 -4.253971e-03 8.899962e-03 1.624870e-02 < Electronic dipole moment: 35 3.916561e-03 -4.580658e-03 6.433073e-03 8.815118e-03 9.954906e-03 -1.164287e-02 1.635124e-02 2.240580e-02 < Electronic dipole moment: 36 -5.316108e-02 -5.203296e-02 -4.232214e-02 8.558442e-02 -1.351220e-01 -1.322546e-01 -1.075722e-01 2.175339e-01 < Electronic dipole moment: 37 -1.203532e-02 -3.968066e-02 -4.046023e-02 5.793474e-02 -3.059074e-02 -1.008582e-01 -1.028397e-01 1.472555e-01 < Electronic dipole moment: 38 5.628154e-03 -1.835151e-01 1.486282e-02 1.842019e-01 1.430534e-02 -4.664488e-01 3.777752e-02 4.681947e-01 < Electronic dipole moment: 39 1.633867e-01 1.396784e-01 4.260579e-02 2.191358e-01 4.152875e-01 3.550272e-01 1.082931e-01 5.569879e-01 < Electronic dipole moment: 40 8.824579e-02 -1.306315e-02 7.169237e-03 8.949505e-02 2.242985e-01 -3.320323e-02 1.822239e-02 2.274738e-01 < Electronic dipole moment: 41 2.651450e-02 -2.397557e-02 3.301377e-03 3.589911e-02 6.739316e-02 -6.093982e-02 8.391265e-03 9.124644e-02 < Electronic dipole moment: 42 2.633889e-02 -1.570803e-02 3.377912e-03 3.085270e-02 6.694679e-02 -3.992583e-02 8.585799e-03 7.841977e-02 < Electronic dipole moment: 43 -8.757755e-02 -7.428794e-02 -4.236993e-02 1.224081e-01 -2.226000e-01 -1.888211e-01 -1.076936e-01 3.111303e-01 < Electronic dipole moment: 44 -6.715432e-02 -6.559036e-02 -5.337504e-02 1.079847e-01 -1.706893e-01 -1.667141e-01 -1.356659e-01 2.744698e-01 < Electronic dipole moment: 45 -4.535644e-02 -2.065034e-01 3.535446e-03 2.114553e-01 -1.152846e-01 -5.248793e-01 8.986210e-03 5.374659e-01 < Electronic dipole moment: 46 1.101434e-01 1.111190e-01 3.100438e-02 1.595001e-01 2.799567e-01 2.824364e-01 7.880529e-02 4.054089e-01 < Electronic dipole moment: 47 -5.075378e-02 -5.711509e-02 -2.226347e-02 7.958481e-02 -1.290033e-01 -1.451721e-01 -5.658810e-02 2.022844e-01 < Electronic dipole moment: 48 3.556116e-02 -3.926405e-02 -4.576324e-03 5.317146e-02 9.038747e-02 -9.979927e-02 -1.163186e-02 1.351484e-01 < Electronic dipole moment: 49 -2.718740e-02 -3.933908e-02 -8.968246e-03 4.865334e-02 -6.910350e-02 -9.998999e-02 -2.279501e-02 1.236645e-01 > Electronic dipole moment: 0 6.597195e+00 -1.528810e-01 -4.067894e-03 6.598967e+00 1.676840e+01 -3.885849e-01 -1.033956e-02 1.677291e+01 > Electronic dipole moment: 1 6.597196e+00 -1.528811e-01 -4.067885e-03 6.598969e+00 1.676840e+01 -3.885850e-01 -1.033953e-02 1.677291e+01 > Electronic dipole moment: 2 6.597980e+00 -1.528841e-01 -4.062993e-03 6.599752e+00 1.677040e+01 -3.885928e-01 -1.032710e-02 1.677490e+01 > Electronic dipole moment: 3 6.597721e+00 -1.528939e-01 -4.071300e-03 6.599493e+00 1.676974e+01 -3.886176e-01 -1.034821e-02 1.677424e+01 > Electronic dipole moment: 4 7.529433e+00 -1.564891e-01 1.804232e-03 7.531059e+00 1.913791e+01 -3.977558e-01 4.585901e-03 1.914205e+01 > Electronic dipole moment: 5 7.699652e+00 -1.851111e-01 -1.327743e-02 7.701888e+00 1.957057e+01 -4.705057e-01 -3.374786e-02 1.957625e+01 > Electronic dipole moment: 6 7.696213e+00 -1.897117e-01 -6.421843e-03 7.698553e+00 1.956183e+01 -4.821992e-01 -1.632270e-02 1.956777e+01 > Electronic dipole moment: 7 6.597714e+00 -1.529012e-01 -4.067145e-03 6.599486e+00 1.676972e+01 -3.886363e-01 -1.033765e-02 1.677422e+01 > Electronic dipole moment: 8 6.607470e+00 -1.532355e-01 -4.028171e-03 6.609248e+00 1.679452e+01 -3.894859e-01 -1.023859e-02 1.679904e+01 > Electronic dipole moment: 9 6.593144e+00 -1.561686e-01 -4.320109e-03 6.594995e+00 1.675810e+01 -3.969410e-01 -1.098063e-02 1.676281e+01 > Electronic dipole moment: 10 6.599149e+00 -1.529411e-01 -4.085305e-03 6.600922e+00 1.677337e+01 -3.887376e-01 -1.038381e-02 1.677787e+01 > Electronic dipole moment: 11 6.599424e+00 -1.529493e-01 -4.070351e-03 6.601197e+00 1.677407e+01 -3.887585e-01 -1.034580e-02 1.677857e+01 > Electronic dipole moment: 12 6.569346e+00 -1.600318e-01 -5.235894e-03 6.571297e+00 1.669762e+01 -4.067603e-01 -1.330832e-02 1.670257e+01 > Electronic dipole moment: 13 6.506611e+00 -5.398265e-01 -2.809003e-02 6.529027e+00 1.653816e+01 -1.372102e+00 -7.139774e-02 1.659513e+01 > Electronic dipole moment: 14 6.597249e+00 -1.541292e-01 -4.145661e-03 6.599051e+00 1.676854e+01 -3.917575e-01 -1.053722e-02 1.677312e+01 > Electronic dipole moment: 15 6.598932e+00 -1.552311e-01 -4.375187e-03 6.600759e+00 1.677281e+01 -3.945583e-01 -1.112062e-02 1.677746e+01 > Electronic dipole moment: 16 6.637040e+00 -2.356366e-01 -2.287636e-03 6.641222e+00 1.686968e+01 -5.989286e-01 -5.814592e-03 1.688031e+01 > Electronic dipole moment: 17 6.723402e+00 -4.447586e-01 2.120538e-03 6.738097e+00 1.708919e+01 -1.130464e+00 5.389870e-03 1.712654e+01 > Electronic dipole moment: 18 6.602102e+00 -1.379111e-01 -3.967812e-03 6.603543e+00 1.678087e+01 -3.505352e-01 -1.008517e-02 1.678454e+01 > Electronic dipole moment: 19 6.633019e+00 -2.391405e-01 -2.265512e-03 6.637329e+00 1.685946e+01 -6.078345e-01 -5.758359e-03 1.687041e+01 > Electronic dipole moment: 20 6.561079e+00 -2.944500e-02 -6.066715e-03 6.561148e+00 1.667660e+01 -7.484174e-02 -1.542005e-02 1.667678e+01 > Electronic dipole moment: 21 6.476216e+00 1.123013e-01 -9.981766e-03 6.477198e+00 1.646090e+01 2.854416e-01 -2.537112e-02 1.646340e+01 > Electronic dipole moment: 22 6.395205e+00 -2.057944e-01 -1.432260e-02 6.398532e+00 1.625499e+01 -5.230774e-01 -3.640443e-02 1.626345e+01 > Electronic dipole moment: 23 6.351659e+00 -6.664336e-01 3.077350e-03 6.386526e+00 1.614431e+01 -1.693905e+00 7.821844e-03 1.623293e+01 > Electronic dipole moment: 24 6.592263e+00 -1.533928e-01 -4.405759e-03 6.594049e+00 1.675587e+01 -3.898857e-01 -1.119833e-02 1.676040e+01 > Electronic dipole moment: 25 6.258206e+00 7.876530e-01 -3.129410e-03 6.307579e+00 1.590678e+01 2.002015e+00 -7.954168e-03 1.603227e+01 > Electronic dipole moment: 26 6.133581e+00 -2.130428e-01 -2.196366e-02 6.137319e+00 1.559001e+01 -5.415009e-01 -5.582608e-02 1.559951e+01 > Electronic dipole moment: 27 6.509862e+00 -1.896852e-01 -6.611308e-03 6.512629e+00 1.654642e+01 -4.821318e-01 -1.680427e-02 1.655345e+01 > Electronic dipole moment: 28 6.531797e+00 -1.807869e-01 -4.769116e-03 6.534300e+00 1.660218e+01 -4.595146e-01 -1.212189e-02 1.660854e+01 > Electronic dipole moment: 29 6.588551e+00 -1.567657e-01 -4.301708e-03 6.590417e+00 1.674643e+01 -3.984587e-01 -1.093385e-02 1.675117e+01 > Electronic dipole moment: 30 6.592489e+00 -1.547224e-01 -4.200535e-03 6.594305e+00 1.675644e+01 -3.932651e-01 -1.067670e-02 1.676106e+01 > Electronic dipole moment: 31 5.563825e+00 -5.340149e-01 -3.007902e-02 5.589474e+00 1.414183e+01 -1.357331e+00 -7.645326e-02 1.420703e+01 > Electronic dipole moment: 32 5.897753e+00 -6.234786e-01 4.514207e-03 5.930618e+00 1.499060e+01 -1.584725e+00 1.147397e-02 1.507413e+01 > Electronic dipole moment: 33 5.739530e+00 7.691851e-01 -1.675676e-03 5.790842e+00 1.458843e+01 1.955074e+00 -4.259143e-03 1.471886e+01 > Electronic dipole moment: 34 5.243858e+00 -6.174400e-01 -3.288135e-02 5.280186e+00 1.332856e+01 -1.569376e+00 -8.357608e-02 1.342090e+01 > Electronic dipole moment: 35 5.251412e+00 -6.177607e-01 -3.264510e-02 5.287724e+00 1.334776e+01 -1.570191e+00 -8.297558e-02 1.344006e+01 > Electronic dipole moment: 36 5.635927e+00 -6.516806e-01 6.702621e-03 5.673482e+00 1.432510e+01 -1.656407e+00 1.703637e-02 1.442056e+01 > Electronic dipole moment: 37 5.643359e+00 -6.540795e-01 7.728273e-03 5.681142e+00 1.434399e+01 -1.662505e+00 1.964331e-02 1.444003e+01 > Electronic dipole moment: 38 5.491830e+00 8.735046e-01 9.659464e-04 5.560864e+00 1.395884e+01 2.220228e+00 2.455191e-03 1.413431e+01 > Electronic dipole moment: 39 5.500651e+00 8.737756e-01 1.196368e-03 5.569619e+00 1.398126e+01 2.220917e+00 3.040866e-03 1.415656e+01 > Electronic dipole moment: 40 5.949417e+00 -5.688621e-01 -2.988462e-02 5.976626e+00 1.512191e+01 -1.445904e+00 -7.595915e-02 1.519107e+01 > Electronic dipole moment: 41 6.255286e+00 -6.458442e-01 6.410259e-03 6.288541e+00 1.589935e+01 -1.641573e+00 1.629326e-02 1.598388e+01 > Electronic dipole moment: 42 6.121075e+00 7.587396e-01 -6.583038e-04 6.167921e+00 1.555822e+01 1.928524e+00 -1.673242e-03 1.567729e+01 > Electronic dipole moment: 43 7.170141e+00 -1.515015e-01 4.736562e-03 7.171743e+00 1.822468e+01 -3.850784e-01 1.203914e-02 1.822876e+01 > Electronic dipole moment: 44 7.331288e+00 -1.710256e-01 -1.025120e-02 7.333290e+00 1.863428e+01 -4.347037e-01 -2.605596e-02 1.863937e+01 > Electronic dipole moment: 45 7.333653e+00 -1.767703e-01 -1.715818e-03 7.335783e+00 1.864029e+01 -4.493053e-01 -4.361176e-03 1.864570e+01 > Electronic dipole moment: 46 5.198807e+00 -3.207286e-01 -4.677677e-02 5.208901e+00 1.321405e+01 -8.152110e-01 -1.188947e-01 1.323971e+01 > Electronic dipole moment: 47 5.598420e+00 -6.250632e-01 -3.302781e-02 5.633303e+00 1.422977e+01 -1.588752e+00 -8.394833e-02 1.431843e+01 > Electronic dipole moment: 48 5.989076e+00 -6.642981e-01 6.895205e-03 6.025809e+00 1.522272e+01 -1.688478e+00 1.752587e-02 1.531608e+01 > Electronic dipole moment: 49 5.847555e+00 8.607344e-01 6.435458e-04 5.910564e+00 1.486301e+01 2.187769e+00 1.635730e-03 1.502316e+01 < Transition dipole moment: 0 -> 1 -1.118444e-01 -1.561784e-01 -2.573410e-02 1.938121e-01 -2.842803e-01 -3.969660e-01 -6.540957e-02 4.926212e-01 < Transition dipole moment: 0 -> 2 3.500864e-02 6.457831e-02 1.359872e+00 1.361854e+00 8.898311e-02 1.641417e-01 3.456449e+00 3.461489e+00 < Transition dipole moment: 0 -> 3 1.620835e-01 1.345262e+00 -7.365429e-02 1.356992e+00 4.119752e-01 3.419316e+00 -1.872106e-01 3.449129e+00 < Transition dipole moment: 0 -> 4 -1.749022e-03 -9.050795e-02 -1.317183e-01 1.598263e-01 -4.445571e-03 -2.300483e-01 -3.347945e-01 4.062380e-01 < Transition dipole moment: 0 -> 5 -2.060249e-02 -1.358927e-02 -1.975793e-02 3.161497e-02 -5.236631e-02 -3.454047e-02 -5.021965e-02 8.035726e-02 < Transition dipole moment: 0 -> 6 -2.355488e-03 2.308803e-03 1.808612e-02 1.838441e-02 -5.987055e-03 5.868393e-03 4.597035e-02 4.672853e-02 < Transition dipole moment: 0 -> 7 -6.284093e-02 -5.323691e-03 1.589540e-01 1.710079e-01 -1.597258e-01 -1.353148e-02 4.040208e-01 4.346587e-01 < Transition dipole moment: 0 -> 8 -1.548297e+00 2.493868e-01 5.129108e-02 1.569092e+00 -3.935380e+00 6.338781e-01 1.303689e-01 3.988235e+00 < Transition dipole moment: 0 -> 9 5.792669e-02 2.826650e-02 6.839943e-01 6.870245e-01 1.472350e-01 7.184628e-02 1.738540e+00 1.746243e+00 < Transition dipole moment: 0 -> 10 -1.559158e-01 -6.352135e-01 2.343820e-02 6.544886e-01 -3.962984e-01 -1.614552e+00 5.957398e-02 1.663544e+00 < Transition dipole moment: 0 -> 11 4.371942e-02 1.174372e-01 -2.539840e-02 1.278592e-01 1.111237e-01 2.984957e-01 -6.455631e-02 3.249856e-01 < Transition dipole moment: 0 -> 12 -1.835135e-02 -1.988203e-02 -2.396885e-01 2.412108e-01 -4.664449e-02 -5.053510e-02 -6.092276e-01 6.130969e-01 < Transition dipole moment: 0 -> 13 1.226145e-03 3.436391e-03 -3.688926e-02 3.706926e-02 3.116549e-03 8.734437e-03 -9.376317e-02 9.422067e-02 < Transition dipole moment: 0 -> 14 -4.024922e-03 7.641114e-03 -4.159243e-03 9.585715e-03 -1.023033e-02 1.942178e-02 -1.057174e-02 2.436446e-02 < Transition dipole moment: 0 -> 15 -2.384050e-03 -1.768759e-03 2.179608e-03 3.682783e-03 -6.059652e-03 -4.495739e-03 5.540011e-03 9.360704e-03 < Transition dipole moment: 0 -> 16 7.450206e-03 -3.664228e-02 -6.123607e-01 6.135013e-01 1.893654e-02 -9.313540e-02 -1.556466e+00 1.559365e+00 < Transition dipole moment: 0 -> 17 -4.651214e-03 -6.666583e-01 4.862223e-02 6.684452e-01 -1.182221e-02 -1.694477e+00 1.235854e-01 1.699019e+00 < Transition dipole moment: 0 -> 18 4.208700e-03 6.234557e-02 1.747129e-02 6.488397e-02 1.069745e-02 1.584667e-01 4.440761e-02 1.649186e-01 < Transition dipole moment: 0 -> 19 -2.322641e-03 -2.435729e-02 -2.689451e-02 3.635913e-02 -5.903567e-03 -6.191006e-02 -6.835903e-02 9.241572e-02 < Transition dipole moment: 0 -> 20 -1.309714e-02 1.722918e-02 -1.333568e-02 2.542086e-02 -3.328961e-02 4.379221e-02 -3.389593e-02 6.461339e-02 < Transition dipole moment: 0 -> 21 4.028466e-01 6.174913e-02 1.869918e-02 4.079804e-01 1.023934e+00 1.569507e-01 4.752858e-02 1.036983e+00 < Transition dipole moment: 0 -> 22 -8.601329e-03 -2.077280e-03 -4.300465e-03 9.838290e-03 -2.186240e-02 -5.279921e-03 -1.093069e-02 2.500644e-02 < Transition dipole moment: 0 -> 23 1.363854e-02 -1.117716e-03 2.597930e-04 1.368673e-02 3.466572e-02 -2.840951e-03 6.603281e-04 3.478820e-02 < Transition dipole moment: 0 -> 24 -2.478471e-03 5.419958e-03 1.717469e-02 1.817935e-02 -6.299647e-03 1.377616e-02 4.365371e-02 4.620730e-02 < Transition dipole moment: 0 -> 25 -1.105736e-03 1.531997e-02 -3.839056e-02 4.134923e-02 -2.810501e-03 3.893948e-02 -9.757908e-02 1.050993e-01 < Transition dipole moment: 0 -> 26 -1.993180e-03 6.246820e-04 2.615843e-03 3.347481e-03 -5.066159e-03 1.587784e-03 6.648811e-03 8.508449e-03 < Transition dipole moment: 0 -> 27 3.354249e-03 4.601006e-02 -1.493655e-01 1.563273e-01 8.525652e-03 1.169459e-01 -3.796494e-01 3.973445e-01 < Transition dipole moment: 0 -> 28 -1.924436e-02 8.941509e-02 7.431029e-01 7.487105e-01 -4.891429e-02 2.272705e-01 1.888780e+00 1.903033e+00 < Transition dipole moment: 0 -> 29 -9.485346e-02 6.244805e-01 -8.089179e-02 6.368019e-01 -2.410935e-01 1.587272e+00 -2.056065e-01 1.618589e+00 < Transition dipole moment: 0 -> 30 1.234456e-01 3.129465e-01 1.489131e-02 3.367433e-01 3.137674e-01 7.954308e-01 3.784994e-02 8.559163e-01 < Transition dipole moment: 0 -> 31 4.299735e-02 1.243232e-01 6.373826e-02 1.461766e-01 1.092884e-01 3.159982e-01 1.620065e-01 3.715440e-01 < Transition dipole moment: 0 -> 32 1.073663e-02 -3.119279e-03 1.969313e-02 2.264563e-02 2.728979e-02 -7.928418e-03 5.005496e-02 5.755946e-02 < Transition dipole moment: 0 -> 33 -5.049212e-03 -4.498664e-02 1.043535e-01 1.137495e-01 -1.283382e-02 -1.143447e-01 2.652403e-01 2.891225e-01 < Transition dipole moment: 0 -> 34 3.305217e-02 3.172199e-01 -1.388295e-01 3.478427e-01 8.401024e-02 8.062927e-01 -3.528695e-01 8.841281e-01 < Transition dipole moment: 0 -> 35 -1.494908e-02 -1.471995e-01 -2.666062e-01 3.049099e-01 -3.799678e-02 -3.741440e-01 -6.776454e-01 7.750037e-01 < Transition dipole moment: 0 -> 36 3.954567e-02 4.870303e-04 1.030319e-03 3.956209e-02 1.005151e-01 1.237908e-03 2.618810e-03 1.005568e-01 < Transition dipole moment: 0 -> 37 2.760136e-02 4.405296e-04 5.786873e-03 2.820491e-02 7.015567e-02 1.119715e-03 1.470877e-02 7.168974e-02 < Transition dipole moment: 0 -> 38 5.694093e-02 1.267048e-03 6.591126e-04 5.695884e-02 1.447294e-01 3.220516e-03 1.675298e-03 1.447750e-01 < Transition dipole moment: 0 -> 39 1.083132e+00 -2.032955e-02 -2.610359e-03 1.083326e+00 2.753049e+00 -5.167256e-02 -6.634871e-03 2.753542e+00 < Transition dipole moment: 0 -> 40 2.792473e-02 3.658863e-04 7.821329e-03 2.900169e-02 7.097761e-02 9.299904e-04 1.987984e-02 7.371495e-02 < Transition dipole moment: 0 -> 41 1.032320e-03 4.708500e-03 2.592559e-03 5.473300e-03 2.623897e-03 1.196782e-02 6.589628e-03 1.391174e-02 < Transition dipole moment: 0 -> 42 8.032183e-02 -5.645468e-03 3.350375e-04 8.052068e-02 2.041578e-01 -1.434935e-02 8.515807e-04 2.046632e-01 < Transition dipole moment: 0 -> 43 1.040201e+00 -1.199663e-02 2.954886e-03 1.040274e+00 2.643928e+00 -3.049241e-02 7.510573e-03 2.644114e+00 < Transition dipole moment: 0 -> 44 -3.749651e-02 -1.814612e-02 -2.385025e-01 2.421130e-01 -9.530663e-02 -4.612285e-02 -6.062130e-01 6.153901e-01 < Transition dipole moment: 0 -> 45 -1.547467e-01 -2.241018e-01 1.376219e-02 2.726858e-01 -3.933270e-01 -5.696100e-01 3.498001e-02 6.930983e-01 < Transition dipole moment: 0 -> 46 3.804169e-02 4.191453e-03 4.178408e-03 3.849932e-02 9.669236e-02 1.065361e-02 1.062046e-02 9.785553e-02 < Transition dipole moment: 0 -> 47 -7.926593e-01 3.568011e-02 4.913767e-03 7.934771e-01 -2.014739e+00 9.068981e-02 1.248955e-02 2.016818e+00 < Transition dipole moment: 0 -> 48 2.401292e-03 -4.424909e-03 -6.948841e-03 8.580933e-03 6.103476e-03 -1.124700e-02 -1.766220e-02 2.181056e-02 < Transition dipole moment: 0 -> 49 -1.126068e-03 5.031786e-03 -3.464105e-03 6.211837e-03 -2.862181e-03 1.278953e-02 -8.804879e-03 1.578892e-02 > Transition dipole moment: 0 -> 1 -1.439809e-03 1.999898e-05 -3.105492e-06 1.439951e-03 -3.659630e-03 5.083233e-05 -7.893375e-06 3.659991e-03 > Transition dipole moment: 0 -> 2 -3.333316e-02 4.193204e-04 -3.371033e-04 3.333750e-02 -8.472446e-02 1.065806e-03 -8.568314e-04 8.473550e-02 > Transition dipole moment: 0 -> 3 -1.078189e-02 -7.811557e-05 -3.193556e-03 1.124517e-02 -2.740482e-02 -1.985500e-04 -8.117212e-03 2.858239e-02 > Transition dipole moment: 0 -> 4 -1.152947e+00 1.628560e-02 -6.981784e-03 1.153083e+00 -2.930500e+00 4.139388e-02 -1.774593e-02 2.930846e+00 > Transition dipole moment: 0 -> 5 6.363880e-02 -8.148394e-02 -1.501098e-01 1.822704e-01 1.617537e-01 -2.071116e-01 -3.815412e-01 4.632852e-01 > Transition dipole moment: 0 -> 6 6.578582e-02 -1.568865e-01 7.157440e-02 1.845645e-01 1.672109e-01 -3.987659e-01 1.819240e-01 4.691163e-01 > Transition dipole moment: 0 -> 7 -2.956963e-02 6.307540e-04 -1.699088e-03 2.962512e-02 -7.515853e-02 1.603217e-03 -4.318652e-03 7.529957e-02 > Transition dipole moment: 0 -> 8 -1.296246e-01 2.521708e-04 6.504970e-04 1.296265e-01 -3.294730e-01 6.409544e-04 1.653399e-03 3.294777e-01 > Transition dipole moment: 0 -> 9 6.505510e-02 -1.206462e-04 -9.157868e-04 6.506165e-02 1.653536e-01 -3.066521e-04 -2.327698e-03 1.653703e-01 > Transition dipole moment: 0 -> 10 1.338964e-03 -1.439350e-03 -8.392913e-03 8.620066e-03 3.403307e-03 -3.658463e-03 -2.133266e-02 2.191003e-02 > Transition dipole moment: 0 -> 11 6.074786e-03 -6.116503e-03 2.191311e-03 8.894745e-03 1.544057e-02 -1.554660e-02 5.569759e-03 2.260819e-02 > Transition dipole moment: 0 -> 12 -1.130138e-03 -2.474187e-03 -3.733531e-02 3.743427e-02 -2.872524e-03 -6.288757e-03 -9.489692e-02 9.514844e-02 > Transition dipole moment: 0 -> 13 1.558012e-01 6.442948e-01 -2.876171e-02 6.634885e-01 3.960073e-01 1.637634e+00 -7.310498e-02 1.686420e+00 > Transition dipole moment: 0 -> 14 2.832263e-03 4.173370e-02 -7.684684e-03 4.252972e-02 7.198895e-03 1.060765e-01 -1.953252e-02 1.080998e-01 > Transition dipole moment: 0 -> 15 -1.006747e-02 9.920846e-02 -1.325919e-03 9.972678e-02 -2.558897e-02 2.521628e-01 -3.370152e-03 2.534803e-01 > Transition dipole moment: 0 -> 16 2.929000e-02 -2.450142e-02 1.185030e-01 1.245038e-01 7.444777e-02 -6.227640e-02 3.012047e-01 3.164570e-01 > Transition dipole moment: 0 -> 17 -4.107450e-02 1.438108e-02 2.209773e-01 2.252219e-01 -1.044010e-01 3.655306e-02 5.616684e-01 5.724571e-01 > Transition dipole moment: 0 -> 18 6.554184e-02 -5.910528e-02 4.235363e-02 9.789279e-02 1.665908e-01 -1.502307e-01 1.076522e-01 2.488187e-01 > Transition dipole moment: 0 -> 19 3.422265e-02 -4.024394e-02 1.092497e-01 1.213518e-01 8.698532e-02 -1.022899e-01 2.776850e-01 3.084455e-01 > Transition dipole moment: 0 -> 20 -1.153629e-01 1.411392e-01 3.966141e-02 1.865527e-01 -2.932234e-01 3.587402e-01 1.008093e-01 4.741697e-01 > Transition dipole moment: 0 -> 21 -1.728221e-01 2.349992e-01 5.079480e-03 2.917498e-01 -4.392701e-01 5.973086e-01 1.291075e-02 7.415541e-01 > Transition dipole moment: 0 -> 22 3.938412e-01 -6.419467e-02 -6.847755e-03 3.990974e-01 1.001045e+00 -1.631666e-01 -1.740526e-02 1.014405e+00 > Transition dipole moment: 0 -> 23 -9.025817e-03 2.720293e-05 1.468038e-01 1.470810e-01 -2.294134e-02 6.914298e-05 3.731382e-01 3.738428e-01 > Transition dipole moment: 0 -> 24 1.533849e-02 -1.199535e-03 -2.080836e-02 2.587849e-02 3.898655e-02 -3.048913e-03 -5.288959e-02 6.577656e-02 > Transition dipole moment: 0 -> 25 4.836417e-02 -7.802063e-02 -6.971113e-03 9.205927e-02 1.229295e-01 -1.983087e-01 -1.771880e-02 2.339914e-01 > Transition dipole moment: 0 -> 26 2.330147e-01 -1.046934e-01 -7.961779e-03 2.555777e-01 5.922644e-01 -2.661042e-01 -2.023683e-02 6.496138e-01 > Transition dipole moment: 0 -> 27 7.492792e-02 1.657779e-02 1.294554e-03 7.675084e-02 1.904478e-01 4.213656e-02 3.290430e-03 1.950812e-01 > Transition dipole moment: 0 -> 28 3.399426e-03 -3.129108e-03 -8.595582e-02 8.607991e-02 8.640480e-03 -7.953401e-03 -2.184780e-01 2.187934e-01 > Transition dipole moment: 0 -> 29 2.114930e-02 3.305312e-03 7.285439e-03 2.261185e-02 5.375617e-02 8.401266e-03 1.851774e-02 5.747359e-02 > Transition dipole moment: 0 -> 30 1.292314e-02 -4.585300e-04 -1.662054e-02 2.105849e-02 3.284734e-02 -1.165467e-03 -4.224520e-02 5.352535e-02 > Transition dipole moment: 0 -> 31 2.988735e-01 -7.171521e-03 4.758208e-03 2.989974e-01 7.596608e-01 -1.822819e-02 1.209416e-02 7.599757e-01 > Transition dipole moment: 0 -> 32 -5.627068e-03 -2.643791e-04 8.265145e-02 8.284320e-02 -1.430258e-02 -6.719848e-04 2.100791e-01 2.105664e-01 > Transition dipole moment: 0 -> 33 8.894100e-02 -6.707057e-02 -1.685308e-03 1.114083e-01 2.260655e-01 -1.704764e-01 -4.283625e-03 2.831716e-01 > Transition dipole moment: 0 -> 34 -8.096249e-05 4.761609e-03 -1.220202e-01 1.221131e-01 -2.057862e-04 1.210281e-02 -3.101444e-01 3.103805e-01 > Transition dipole moment: 0 -> 35 1.885624e-02 3.624337e-02 2.201199e-02 4.640762e-02 4.792779e-02 9.212148e-02 5.594891e-02 1.179564e-01 > Transition dipole moment: 0 -> 36 -6.667015e-02 -2.833227e-02 4.686303e-03 7.259192e-02 -1.694586e-01 -7.201347e-02 1.191140e-02 1.845103e-01 > Transition dipole moment: 0 -> 37 1.812408e-02 7.064825e-03 1.406022e-02 2.400174e-02 4.606682e-02 1.795700e-02 3.573752e-02 6.100636e-02 > Transition dipole moment: 0 -> 38 6.291376e-03 -3.341617e-03 4.855848e-04 7.140281e-03 1.599109e-02 -8.493545e-03 1.234234e-03 1.814879e-02 > Transition dipole moment: 0 -> 39 -2.980923e-02 1.956097e-02 4.580206e-04 3.565714e-02 -7.576751e-02 4.971904e-02 1.164172e-03 9.063142e-02 > Transition dipole moment: 0 -> 40 -6.359486e-01 -5.155845e-02 6.506935e-03 6.380684e-01 -1.616421e+00 -1.310485e-01 1.653898e-02 1.621808e+00 > Transition dipole moment: 0 -> 41 1.730292e-02 8.862506e-04 -1.939157e-01 1.946881e-01 4.397964e-02 2.252625e-03 -4.928846e-01 4.948480e-01 > Transition dipole moment: 0 -> 42 -2.928318e-01 2.812706e-01 1.204926e-03 4.060358e-01 -7.443044e-01 7.149186e-01 3.062616e-03 1.032040e+00 > Transition dipole moment: 0 -> 43 4.110646e-01 -1.200120e-02 -3.944208e-03 4.112586e-01 1.044822e+00 -3.050401e-02 -1.002518e-02 1.045315e+00 > Transition dipole moment: 0 -> 44 -3.611821e-03 2.356213e-02 1.540597e-01 1.558930e-01 -9.180336e-03 5.988898e-02 3.915809e-01 3.962405e-01 > Transition dipole moment: 0 -> 45 -1.218145e-02 1.532108e-01 -3.510608e-02 1.576527e-01 -3.096216e-02 3.894232e-01 -8.923079e-02 4.007134e-01 > Transition dipole moment: 0 -> 46 1.342253e-02 1.545762e-02 5.063457e-01 5.067594e-01 3.411668e-02 3.928937e-02 1.287003e+00 1.288054e+00 > Transition dipole moment: 0 -> 47 -4.212823e-01 -4.524982e-02 2.423036e-03 4.237124e-01 -1.070793e+00 -1.150136e-01 6.158746e-03 1.076970e+00 > Transition dipole moment: 0 -> 48 1.128239e-02 8.142052e-04 -1.454683e-01 1.459075e-01 2.867698e-02 2.069504e-03 -3.697437e-01 3.708598e-01 > Transition dipole moment: 0 -> 49 -1.437808e-01 2.066169e-01 -1.254135e-03 2.517242e-01 -3.654545e-01 5.251679e-01 -3.187693e-03 6.398191e-01 < (inc. core rep.): -1.185671e+01 -3.226400e+02 < Total: -1.185671e+01 -3.226400e+02 > (inc. core rep.): 4.090989e+00 1.113224e+02 > Total: 4.090989e+00 1.113224e+02 < Energy of MO: 0 occ -1.267345e+00 -3.448648e+01 < Energy of MO: 1 occ -8.274435e-01 -2.251606e+01 < Energy of MO: 2 occ -5.676809e-01 -1.544751e+01 < Energy of MO: 3 occ -5.623204e-01 -1.530164e+01 < Energy of MO: 4 occ -4.990232e-01 -1.357922e+01 < Energy of MO: 5 occ -4.428092e-01 -1.204955e+01 < Energy of MO: 6 occ -4.364708e-01 -1.187707e+01 < Energy of MO: 7 unocc 1.458237e-01 3.968097e+00 < Energy of MO: 8 unocc 1.466727e-01 3.991199e+00 < Energy of MO: 9 unocc 1.509535e-01 4.107686e+00 < Energy of MO: 10 unocc 1.540650e-01 4.192356e+00 < Energy of MO: 11 unocc 1.736402e-01 4.725029e+00 < Energy of MO: 12 unocc 1.783152e-01 4.852242e+00 < Energy of MO: 13 unocc 1.840257e-01 5.007633e+00 > Energy of MO: 0 occ -3.509450e+00 -9.549775e+01 > Energy of MO: 1 occ -3.064964e+00 -8.340258e+01 > Energy of MO: 2 occ -2.785042e+00 -7.578547e+01 > Energy of MO: 3 occ -2.783203e+00 -7.573542e+01 > Energy of MO: 4 occ -2.688795e+00 -7.316641e+01 > Energy of MO: 5 occ -2.630331e+00 -7.157551e+01 > Energy of MO: 6 occ -2.562529e+00 -6.973052e+01 > Energy of MO: 7 unocc -2.501910e+00 -6.808099e+01 > Energy of MO: 8 unocc -2.482945e+00 -6.756492e+01 > Energy of MO: 9 unocc -2.480944e+00 -6.751046e+01 > Energy of MO: 10 unocc -2.419395e+00 -6.583560e+01 > Energy of MO: 11 unocc -2.080176e+00 -5.660492e+01 > Energy of MO: 12 unocc -2.023853e+00 -5.507229e+01 > Energy of MO: 13 unocc -2.004817e+00 -5.455429e+01 < Electronic energy(SCF): -1.212596e+01 -3.299668e+02 > Electronic energy(SCF): 4.140428e+00 1.126677e+02 < Core repulsion energy: 2.185487e+01 5.947059e+02 > Core repulsion energy: 2.185189e+01 5.946248e+02 < Total Dipole moment(SCF): -1.755280e-02 -3.269217e-02 -1.363068e-02 3.953067e-02 -4.461477e-02 -8.309522e-02 -3.464575e-02 1.004770e-01 > Total Dipole moment(SCF): 6.571679e+00 -1.642990e-01 -1.820391e-02 6.573758e+00 1.670355e+01 -4.176066e-01 -4.626973e-02 1.670883e+01 < Electronic Dipole moment(SCF): 1.013076e-02 -2.136458e-02 5.101794e-04 2.365032e-02 2.574983e-02 -5.430335e-02 1.296747e-03 6.011314e-02 > Electronic Dipole moment(SCF): 6.599549e+00 -1.529470e-01 -4.060994e-03 6.601322e+00 1.677438e+01 -3.887525e-01 -1.032202e-02 1.677889e+01 < Core Dipole moment: -2.768356e-02 -1.132759e-02 -1.414086e-02 3.308561e-02 -7.036460e-02 -2.879186e-02 -3.594249e-02 8.409525e-02 > Core Dipole moment: -2.786938e-02 -1.135208e-02 -1.414292e-02 3.325047e-02 -7.083690e-02 -2.885412e-02 -3.594771e-02 8.451429e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.174067e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.159680e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 4.160278e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 3.677093e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 3.744814e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 3.752806e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 3.744385e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 4.258093e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -6.652898e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.524904e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Excitation energies: 1 2.692487e-01 7.326689e+00 -6.091372e-01 (6 -> 8) < Excitation energies: 2 2.853613e-01 7.765139e+00 8.574046e-01 (6 -> 7) < Excitation energies: 3 2.895797e-01 7.879927e+00 -7.895937e-01 (5 -> 7) < Excitation energies: 4 2.934328e-01 7.984775e+00 7.664853e-01 (6 -> 10) < Excitation energies: 5 2.951240e-01 8.030798e+00 5.755808e-01 (6 -> 12) < Excitation energies: 6 3.012351e-01 8.197090e+00 5.901965e-01 (5 -> 13) < Excitation energies: 7 3.232265e-01 8.795511e+00 7.109711e-01 (6 -> 9) < Excitation energies: 8 3.247599e-01 8.837237e+00 8.509059e-01 (4 -> 7) < Excitation energies: 9 3.350520e-01 9.117301e+00 8.497812e-01 (6 -> 11) < Excitation energies: 10 3.402921e-01 9.259894e+00 8.920005e-01 (5 -> 11) < Excitation energies: 11 3.425933e-01 9.322514e+00 5.909318e-01 (5 -> 9) < Excitation energies: 12 3.464726e-01 9.428076e+00 5.804470e-01 (5 -> 8) < Excitation energies: 13 3.490867e-01 9.499210e+00 6.903366e-01 (5 -> 12) < Excitation energies: 14 3.606860e-01 9.814844e+00 5.942421e-01 (6 -> 12) < Excitation energies: 15 3.618416e-01 9.846290e+00 6.409510e-01 (6 -> 13) < Excitation energies: 16 3.879900e-01 1.055783e+01 8.832355e-01 (4 -> 8) < Excitation energies: 17 3.940773e-01 1.072348e+01 8.998390e-01 (4 -> 9) < Excitation energies: 18 4.002167e-01 1.089054e+01 8.968173e-01 (4 -> 10) < Excitation energies: 19 4.018506e-01 1.093500e+01 9.719787e-01 (4 -> 12) < Excitation energies: 20 4.052596e-01 1.102776e+01 9.665900e-01 (4 -> 13) < Excitation energies: 21 4.123022e-01 1.121940e+01 8.585631e-01 (4 -> 11) < Excitation energies: 22 4.336865e-01 1.180130e+01 -7.759713e-01 (3 -> 7) < Excitation energies: 23 4.391959e-01 1.195122e+01 7.673891e-01 (2 -> 7) < Excitation energies: 24 4.635308e-01 1.261342e+01 8.270332e-01 (3 -> 8) < Excitation energies: 25 4.691325e-01 1.276585e+01 7.569643e-01 (3 -> 9) < Excitation energies: 26 4.719819e-01 1.284338e+01 7.527743e-01 (2 -> 8) < Excitation energies: 27 4.755809e-01 1.294132e+01 8.424564e-01 (2 -> 9) < Excitation energies: 28 4.765291e-01 1.296712e+01 8.266118e-01 (3 -> 10) < Excitation energies: 29 4.811603e-01 1.309314e+01 6.626780e-01 (2 -> 10) < Excitation energies: 30 4.873751e-01 1.326226e+01 5.357574e-01 (3 -> 12) < Excitation energies: 31 4.887777e-01 1.330042e+01 7.904321e-01 (3 -> 11) < Excitation energies: 32 4.931963e-01 1.342066e+01 8.266386e-01 (2 -> 11) < Excitation energies: 33 4.949814e-01 1.346924e+01 -7.421779e-01 (2 -> 12) < Excitation energies: 34 5.032861e-01 1.369522e+01 7.210769e-01 (2 -> 13) < Excitation energies: 35 5.036408e-01 1.370487e+01 6.324566e-01 (3 -> 13) < Excitation energies: 36 7.092524e-01 1.929990e+01 9.174478e-01 (1 -> 7) < Excitation energies: 37 7.140458e-01 1.943033e+01 9.307801e-01 (1 -> 8) < Excitation energies: 38 7.171679e-01 1.951529e+01 9.462599e-01 (1 -> 9) < Excitation energies: 39 7.269531e-01 1.978156e+01 9.547850e-01 (1 -> 10) < Excitation energies: 40 7.439531e-01 2.024416e+01 9.833080e-01 (1 -> 12) < Excitation energies: 41 7.468235e-01 2.032226e+01 9.741643e-01 (1 -> 11) < Excitation energies: 42 7.477842e-01 2.034841e+01 9.754065e-01 (1 -> 13) < Excitation energies: 43 1.107624e+00 3.014021e+01 -7.755955e-01 (0 -> 7) < Excitation energies: 44 1.149007e+00 3.126633e+01 9.355412e-01 (0 -> 8) < Excitation energies: 45 1.152996e+00 3.137488e+01 9.464874e-01 (0 -> 9) < Excitation energies: 46 1.162343e+00 3.162921e+01 9.558429e-01 (0 -> 10) < Excitation energies: 47 1.171342e+00 3.187408e+01 8.386377e-01 (0 -> 11) < Excitation energies: 48 1.176328e+00 3.200978e+01 9.933801e-01 (0 -> 12) < Excitation energies: 49 1.181422e+00 3.214839e+01 9.928424e-01 (0 -> 13) > Excitation energies: 1 -5.302059e-02 -1.442775e+00 1.215672e-03 (6 -> 7) > Excitation energies: 2 -3.820453e-02 -1.039607e+00 2.822689e-02 (6 -> 7) > Excitation energies: 3 -1.763534e-02 -4.798860e-01 2.004123e-02 (6 -> 8) > Excitation energies: 4 2.747662e-02 7.476828e-01 9.723402e-01 (6 -> 7) > Excitation energies: 5 4.171269e-02 1.135069e+00 9.451017e-01 (6 -> 8) > Excitation energies: 6 4.279258e-02 1.164455e+00 9.452515e-01 (6 -> 9) > Excitation energies: 7 8.160996e-02 2.220738e+00 2.222228e-02 (6 -> 7) > Excitation energies: 8 8.449368e-02 2.299208e+00 9.610406e-02 (6 -> 7) > Excitation energies: 9 1.544701e-01 4.203379e+00 8.906964e-02 (6 -> 11) > Excitation energies: 10 1.907251e-01 5.189935e+00 3.795873e-02 (6 -> 8) > Excitation energies: 11 1.923010e-01 5.232820e+00 3.963467e-02 (6 -> 9) > Excitation energies: 12 2.036786e-01 5.542422e+00 1.601276e-01 (6 -> 10) > Excitation energies: 13 2.584595e-01 7.033098e+00 9.194345e-01 (5 -> 11) > Excitation energies: 14 2.780041e-01 7.564937e+00 5.341317e-02 (5 -> 11) > Excitation energies: 15 2.809804e-01 7.645926e+00 1.092147e-01 (5 -> 11) > Excitation energies: 16 2.986391e-01 8.126449e+00 3.837472e-01 (5 -> 12) > Excitation energies: 17 2.998891e-01 8.160463e+00 7.260754e-01 (5 -> 12) > Excitation energies: 18 3.007784e-01 8.184662e+00 -1.731106e-01 (5 -> 13) > Excitation energies: 19 3.010033e-01 8.190783e+00 4.288525e-01 (5 -> 12) > Excitation energies: 20 3.026111e-01 8.234534e+00 3.833736e-01 (5 -> 13) > Excitation energies: 21 3.031110e-01 8.248137e+00 5.839085e-01 (5 -> 13) > Excitation energies: 22 3.392078e-01 9.230388e+00 5.649146e-01 (6 -> 11) > Excitation energies: 23 3.492716e-01 9.504240e+00 9.275744e-01 (6 -> 12) > Excitation energies: 24 3.623482e-01 9.860075e+00 8.839531e-02 (5 -> 10) > Excitation energies: 25 3.682840e-01 1.002160e+01 8.815570e-01 (6 -> 13) > Excitation energies: 26 4.117796e-01 1.120518e+01 6.114459e-01 (6 -> 11) > Excitation energies: 27 4.886322e-01 1.329647e+01 2.649595e-01 (4 -> 11) > Excitation energies: 28 5.310400e-01 1.445045e+01 1.722620e-01 (4 -> 12) > Excitation energies: 29 5.483039e-01 1.492023e+01 8.478772e-02 (4 -> 11) > Excitation energies: 30 5.494037e-01 1.495015e+01 4.525616e-02 (4 -> 11) > Excitation energies: 31 5.599210e-01 1.523635e+01 9.225480e-01 (4 -> 11) > Excitation energies: 32 5.870565e-01 1.597475e+01 9.215033e-01 (4 -> 12) > Excitation energies: 33 6.041492e-01 1.643987e+01 9.250667e-01 (4 -> 13) > Excitation energies: 34 6.962983e-01 1.894739e+01 7.341645e-01 (3 -> 11) > Excitation energies: 35 7.016596e-01 1.909328e+01 7.330305e-01 (2 -> 11) > Excitation energies: 36 7.544559e-01 2.052995e+01 7.946682e-01 (3 -> 12) > Excitation energies: 37 7.579104e-01 2.062396e+01 7.937847e-01 (2 -> 12) > Excitation energies: 38 7.714381e-01 2.099207e+01 -7.288629e-01 (3 -> 13) > Excitation energies: 39 7.770461e-01 2.114467e+01 7.275577e-01 (2 -> 13) > Excitation energies: 40 8.677609e-01 2.361316e+01 9.338489e-01 (1 -> 11) > Excitation energies: 41 8.914809e-01 2.425862e+01 9.437412e-01 (1 -> 12) > Excitation energies: 42 9.104867e-01 2.477580e+01 9.219623e-01 (1 -> 13) > Excitation energies: 43 9.792497e-01 2.664695e+01 9.748635e-01 (0 -> 7) > Excitation energies: 44 1.009218e+00 2.746243e+01 9.933877e-01 (0 -> 8) > Excitation energies: 45 1.010837e+00 2.750651e+01 9.940400e-01 (0 -> 9) > Excitation energies: 46 1.044842e+00 2.843182e+01 9.850120e-01 (0 -> 10) > Excitation energies: 47 1.382076e+00 3.760851e+01 9.850062e-01 (0 -> 11) > Excitation energies: 48 1.427330e+00 3.883995e+01 9.787106e-01 (0 -> 12) > Excitation energies: 49 1.445765e+00 3.934159e+01 9.771582e-01 (0 -> 13) < Total dipole moment: 0 -1.755280e-02 -3.269217e-02 -1.363068e-02 3.953067e-02 -4.461477e-02 -8.309522e-02 -3.464575e-02 1.004770e-01 < Total dipole moment: 1 -2.481385e-02 -8.190974e-02 -1.653884e-02 8.716918e-02 -6.307054e-02 -2.081938e-01 -4.203756e-02 2.215620e-01 < Total dipole moment: 2 -3.891686e-02 -3.846568e-02 -3.562744e-02 6.529506e-02 -9.891682e-02 -9.777004e-02 -9.055593e-02 1.659635e-01 < Total dipole moment: 3 -9.139062e-02 -5.146858e-02 -4.029953e-02 1.123624e-01 -2.322918e-01 -1.308201e-01 -1.024312e-01 2.855968e-01 < Total dipole moment: 4 1.042771e-01 8.517003e-02 2.358372e-02 1.366888e-01 2.650459e-01 2.164807e-01 5.994386e-02 3.474284e-01 < Total dipole moment: 5 6.134737e-02 4.042005e-02 9.202821e-03 7.404034e-02 1.559295e-01 1.027375e-01 2.339124e-02 1.881918e-01 < Total dipole moment: 6 1.579073e-02 2.969088e-02 5.734645e-03 3.411424e-02 4.013605e-02 7.546670e-02 1.457602e-02 8.670978e-02 < Total dipole moment: 7 -1.877702e-02 -1.127230e-01 -9.623565e-03 1.146808e-01 -4.772644e-02 -2.865135e-01 -2.446067e-02 2.914895e-01 < Total dipole moment: 8 -1.020533e-01 -6.570840e-02 -5.453494e-02 1.330659e-01 -2.593936e-01 -1.670141e-01 -1.386140e-01 3.382198e-01 < Total dipole moment: 9 1.872434e-02 -1.615989e-02 -4.877231e-03 2.520972e-02 4.759253e-02 -4.107435e-02 -1.239669e-02 6.407674e-02 < Total dipole moment: 10 -3.566961e-02 -3.173388e-02 -5.691086e-03 4.808065e-02 -9.066313e-02 -8.065949e-02 -1.446530e-02 1.222088e-01 < Total dipole moment: 11 -4.605804e-02 -1.014457e-01 -1.989751e-02 1.131746e-01 -1.170679e-01 -2.578493e-01 -5.057444e-02 2.876611e-01 < Total dipole moment: 12 -2.256333e-02 -8.375947e-02 -1.781753e-02 8.855629e-02 -5.735027e-02 -2.128954e-01 -4.528765e-02 2.250877e-01 < Total dipole moment: 13 1.788713e-02 -2.108186e-02 -2.123158e-03 2.772908e-02 4.546456e-02 -5.358476e-02 -5.396531e-03 7.048032e-02 < Total dipole moment: 14 4.507887e-02 1.926036e-02 8.382219e-03 4.973256e-02 1.145791e-01 4.895497e-02 2.130548e-02 1.264076e-01 < Total dipole moment: 15 4.702356e-02 8.169822e-03 7.118446e-03 4.825592e-02 1.195220e-01 2.076562e-02 1.809329e-02 1.226543e-01 < Total dipole moment: 16 -6.417078e-02 -5.467519e-02 -5.517183e-02 1.007531e-01 -1.631059e-01 -1.389705e-01 -1.402328e-01 2.560890e-01 < Total dipole moment: 17 -5.673133e-02 -1.853095e-01 -7.168003e-03 1.939315e-01 -1.441967e-01 -4.710097e-01 -1.821925e-02 4.929247e-01 < Total dipole moment: 18 9.642316e-02 1.124035e-01 2.132023e-02 1.496213e-01 2.450833e-01 2.857013e-01 5.419063e-02 3.802995e-01 < Total dipole moment: 19 3.092108e-02 -2.606316e-02 -1.070343e-02 4.183258e-02 7.859355e-02 -6.624596e-02 -2.720541e-02 1.063278e-01 < Total dipole moment: 20 -3.167081e-02 -2.757799e-02 -1.562516e-02 4.480772e-02 -8.049918e-02 -7.009628e-02 -3.971520e-02 1.138899e-01 < Total dipole moment: 21 -4.542667e-02 -5.110687e-02 -2.244204e-02 7.196624e-02 -1.154631e-01 -1.299007e-01 -5.704199e-02 1.829200e-01 < Total dipole moment: 22 -1.369511e-01 -6.865155e-02 -3.638383e-02 1.574561e-01 -3.480951e-01 -1.744949e-01 -9.247848e-02 4.002136e-01 < Total dipole moment: 23 -8.032817e-02 -3.575510e-02 -5.083284e-02 1.015629e-01 -2.041739e-01 -9.088042e-02 -1.292042e-01 2.581471e-01 < Total dipole moment: 24 -8.603576e-02 -5.950834e-02 -3.675322e-02 1.108792e-01 -2.186811e-01 -1.512551e-01 -9.341739e-02 2.818268e-01 < Total dipole moment: 25 -7.588016e-02 -1.365618e-01 -9.366235e-03 1.565077e-01 -1.928682e-01 -3.471055e-01 -2.380660e-02 3.978029e-01 < Total dipole moment: 26 -6.081378e-02 -6.727394e-02 -3.836665e-02 9.846877e-02 -1.545733e-01 -1.709933e-01 -9.751831e-02 2.502827e-01 < Total dipole moment: 27 -5.179810e-02 -1.444664e-01 -1.104970e-02 1.538690e-01 -1.316577e-01 -3.671970e-01 -2.808554e-02 3.910961e-01 < Total dipole moment: 28 3.548944e-02 6.725752e-02 2.430446e-02 7.983597e-02 9.020518e-02 1.709516e-01 6.177580e-02 2.029228e-01 < Total dipole moment: 29 3.965608e-02 5.523000e-02 5.264865e-03 6.819587e-02 1.007957e-01 1.403807e-01 1.338195e-02 1.733366e-01 < Total dipole moment: 30 8.151440e-03 1.908041e-02 -1.697572e-04 2.074938e-02 2.071890e-02 4.849757e-02 -4.314799e-04 5.273967e-02 < Total dipole moment: 31 -6.886446e-02 -3.267630e-02 -8.107506e-03 7.665368e-02 -1.750360e-01 -8.305489e-02 -2.060723e-02 1.948342e-01 < Total dipole moment: 32 -2.993043e-02 -5.470745e-03 -2.326795e-02 3.830349e-02 -7.607557e-02 -1.390525e-02 -5.914124e-02 9.735777e-02 < Total dipole moment: 33 -1.368656e-02 -2.122919e-02 -1.105117e-02 2.757044e-02 -3.478778e-02 -5.395924e-02 -2.808927e-02 7.007708e-02 < Total dipole moment: 34 -2.259180e-02 -1.300630e-02 -1.063963e-02 2.815590e-02 -5.742264e-02 -3.305872e-02 -2.704324e-02 7.156518e-02 < Total dipole moment: 35 -2.375625e-02 -1.591389e-02 -7.707714e-03 2.961453e-02 -6.038237e-02 -4.044909e-02 -1.959106e-02 7.527263e-02 < Total dipole moment: 36 -8.078246e-02 -6.332925e-02 -5.641815e-02 1.171299e-01 -2.053286e-01 -1.609669e-01 -1.434007e-01 2.977145e-01 < Total dipole moment: 37 -3.971227e-02 -5.099888e-02 -5.460579e-02 8.461526e-02 -1.009385e-01 -1.296263e-01 -1.387941e-01 2.150706e-01 < Total dipole moment: 38 -2.204619e-02 -1.947583e-01 7.020929e-04 1.960033e-01 -5.603584e-02 -4.950262e-01 1.784543e-03 4.981909e-01 < Total dipole moment: 39 1.356512e-01 1.282651e-01 2.846399e-02 1.888475e-01 3.447910e-01 3.260175e-01 7.234826e-02 4.800026e-01 < Total dipole moment: 40 6.054991e-02 -2.438796e-02 -6.974024e-03 6.564831e-02 1.539025e-01 -6.198803e-02 -1.772620e-02 1.668614e-01 < Total dipole moment: 41 -1.173231e-03 -3.529062e-02 -1.083483e-02 3.693504e-02 -2.982058e-03 -8.969982e-02 -2.753939e-02 9.387954e-02 < Total dipole moment: 42 -1.333850e-03 -2.703712e-02 -1.076050e-02 2.913029e-02 -3.390310e-03 -6.872153e-02 -2.735047e-02 7.404182e-02 < Total dipole moment: 43 -1.152054e-01 -8.558150e-02 -5.647695e-02 1.542275e-01 -2.928229e-01 -2.175265e-01 -1.435501e-01 3.920072e-01 < Total dipole moment: 44 -9.481779e-02 -7.690645e-02 -6.751909e-02 1.395129e-01 -2.410028e-01 -1.954767e-01 -1.716164e-01 3.546064e-01 < Total dipole moment: 45 -7.302245e-02 -2.177571e-01 -1.062354e-02 2.299201e-01 -1.856046e-01 -5.534833e-01 -2.700234e-02 5.843988e-01 < Total dipole moment: 46 8.242423e-02 9.971674e-02 1.686426e-02 1.304668e-01 2.095015e-01 2.534547e-01 4.286469e-02 3.316136e-01 < Total dipole moment: 47 -7.841085e-02 -6.842380e-02 -3.638666e-02 1.102455e-01 -1.993005e-01 -1.739160e-01 -9.248569e-02 2.802161e-01 < Total dipole moment: 48 7.877803e-03 -5.058633e-02 -1.871814e-02 5.451060e-02 2.002338e-02 -1.285776e-01 -4.757677e-02 1.385521e-01 < Total dipole moment: 49 -5.484688e-02 -5.066612e-02 -2.310483e-02 7.816054e-02 -1.394069e-01 -1.287805e-01 -5.872662e-02 1.986643e-01 > Total dipole moment: 0 6.571679e+00 -1.642990e-01 -1.820391e-02 6.573758e+00 1.670355e+01 -4.176066e-01 -4.626973e-02 1.670883e+01 > Total dipole moment: 1 6.571681e+00 -1.642990e-01 -1.820390e-02 6.573760e+00 1.670355e+01 -4.176066e-01 -4.626971e-02 1.670883e+01 > Total dipole moment: 2 6.572469e+00 -1.643022e-01 -1.819898e-02 6.574548e+00 1.670555e+01 -4.176146e-01 -4.625721e-02 1.671084e+01 > Total dipole moment: 3 6.572216e+00 -1.643122e-01 -1.820741e-02 6.574295e+00 1.670491e+01 -4.176400e-01 -4.627863e-02 1.671019e+01 > Total dipole moment: 4 7.505072e+00 -1.679808e-01 -1.233031e-02 7.506961e+00 1.907599e+01 -4.269646e-01 -3.134052e-02 1.908080e+01 > Total dipole moment: 5 7.674483e+00 -1.965433e-01 -2.740134e-02 7.677049e+00 1.950660e+01 -4.995634e-01 -6.964727e-02 1.951312e+01 > Total dipole moment: 6 7.670982e+00 -2.011118e-01 -2.055975e-02 7.673646e+00 1.949770e+01 -5.111754e-01 -5.225767e-02 1.950447e+01 > Total dipole moment: 7 6.572199e+00 -1.643193e-01 -1.820316e-02 6.574278e+00 1.670487e+01 -4.176582e-01 -4.626783e-02 1.671015e+01 > Total dipole moment: 8 6.581950e+00 -1.646552e-01 -1.816443e-02 6.584034e+00 1.672965e+01 -4.185120e-01 -4.616939e-02 1.673495e+01 > Total dipole moment: 9 6.567621e+00 -1.675869e-01 -1.845692e-02 6.569785e+00 1.669323e+01 -4.259635e-01 -4.691281e-02 1.669873e+01 > Total dipole moment: 10 6.573643e+00 -1.643592e-01 -1.822133e-02 6.575722e+00 1.670854e+01 -4.177596e-01 -4.631402e-02 1.671382e+01 > Total dipole moment: 11 6.573916e+00 -1.643677e-01 -1.820638e-02 6.575996e+00 1.670923e+01 -4.177810e-01 -4.627601e-02 1.671452e+01 > Total dipole moment: 12 6.543739e+00 -1.714692e-01 -1.937583e-02 6.546014e+00 1.663253e+01 -4.358312e-01 -4.924847e-02 1.663831e+01 > Total dipole moment: 13 6.480380e+00 -5.513851e-01 -4.232325e-02 6.503932e+00 1.647149e+01 -1.401482e+00 -1.075750e-01 1.653135e+01 > Total dipole moment: 14 6.571728e+00 -1.655536e-01 -1.828249e-02 6.573838e+00 1.670367e+01 -4.207954e-01 -4.646947e-02 1.670903e+01 > Total dipole moment: 15 6.573387e+00 -1.666791e-01 -1.851442e-02 6.575526e+00 1.670789e+01 -4.236560e-01 -4.705897e-02 1.671332e+01 > Total dipole moment: 16 6.609297e+00 -2.422390e-01 -1.651081e-02 6.613755e+00 1.679916e+01 -6.157103e-01 -4.196629e-02 1.681049e+01 > Total dipole moment: 17 6.696944e+00 -4.548369e-01 -1.199669e-02 6.712383e+00 1.702194e+01 -1.156080e+00 -3.049256e-02 1.706118e+01 > Total dipole moment: 18 6.576493e+00 -1.502955e-01 -1.810114e-02 6.578235e+00 1.671578e+01 -3.820132e-01 -4.600853e-02 1.672021e+01 > Total dipole moment: 19 6.609958e+00 -2.571168e-01 -1.625094e-02 6.614977e+00 1.680084e+01 -6.535259e-01 -4.130577e-02 1.681360e+01 > Total dipole moment: 20 6.539386e+00 -5.187009e-02 -1.999442e-02 6.539622e+00 1.662146e+01 -1.318406e-01 -5.082076e-02 1.662206e+01 > Total dipole moment: 21 6.445403e+00 1.128998e-01 -2.437233e-02 6.446437e+00 1.638258e+01 2.869627e-01 -6.194829e-02 1.638521e+01 > Total dipole moment: 22 6.369719e+00 -2.167993e-01 -2.848550e-02 6.373471e+00 1.619021e+01 -5.510491e-01 -7.240293e-02 1.619975e+01 > Total dipole moment: 23 6.326125e+00 -6.781911e-01 -1.096229e-02 6.362383e+00 1.607941e+01 -1.723790e+00 -2.786336e-02 1.617157e+01 > Total dipole moment: 24 6.566750e+00 -1.647946e-01 -1.854146e-02 6.568844e+00 1.669102e+01 -4.188661e-01 -4.712770e-02 1.669634e+01 > Total dipole moment: 25 6.232654e+00 7.768089e-01 -1.723480e-02 6.280900e+00 1.584183e+01 1.974452e+00 -4.380650e-02 1.596446e+01 > Total dipole moment: 26 6.107892e+00 -2.243426e-01 -3.613499e-02 6.112117e+00 1.552472e+01 -5.702220e-01 -9.184599e-02 1.553546e+01 > Total dipole moment: 27 6.484522e+00 -2.010475e-01 -2.075325e-02 6.487671e+00 1.648201e+01 -5.110118e-01 -5.274950e-02 1.649002e+01 > Total dipole moment: 28 6.506340e+00 -1.921767e-01 -1.890201e-02 6.509205e+00 1.653747e+01 -4.884647e-01 -4.804412e-02 1.654475e+01 > Total dipole moment: 29 6.563074e+00 -1.681706e-01 -1.843741e-02 6.565254e+00 1.668167e+01 -4.274472e-01 -4.686323e-02 1.668722e+01 > Total dipole moment: 30 6.566970e+00 -1.661433e-01 -1.833645e-02 6.569097e+00 1.669158e+01 -4.222942e-01 -4.660662e-02 1.669698e+01 > Total dipole moment: 31 5.537878e+00 -5.458397e-01 -4.432268e-02 5.564890e+00 1.407588e+01 -1.387386e+00 -1.126570e-01 1.414454e+01 > Total dipole moment: 32 5.872258e+00 -6.352252e-01 -9.538505e-03 5.906523e+00 1.492579e+01 -1.614582e+00 -2.424447e-02 1.501289e+01 > Total dipole moment: 33 5.714077e+00 7.583121e-01 -1.578821e-02 5.764196e+00 1.452374e+01 1.927438e+00 -4.012964e-02 1.465113e+01 > Total dipole moment: 34 5.217488e+00 -6.291387e-01 -4.713559e-02 5.255494e+00 1.326153e+01 -1.599111e+00 -1.198068e-01 1.335814e+01 > Total dipole moment: 35 5.225038e+00 -6.294587e-01 -4.689871e-02 5.263026e+00 1.328072e+01 -1.599925e+00 -1.192046e-01 1.337728e+01 > Total dipole moment: 36 5.609763e+00 -6.634252e-01 -7.341163e-03 5.648861e+00 1.425860e+01 -1.686259e+00 -1.865938e-02 1.435797e+01 > Total dipole moment: 37 5.617193e+00 -6.658214e-01 -6.315412e-03 5.656519e+00 1.427748e+01 -1.692349e+00 -1.605218e-02 1.437744e+01 > Total dipole moment: 38 5.465671e+00 8.626484e-01 -1.314299e-02 5.533344e+00 1.389235e+01 2.192634e+00 -3.340615e-02 1.406436e+01 > Total dipole moment: 39 5.474486e+00 8.629201e-01 -1.291157e-02 5.542093e+00 1.391476e+01 2.193325e+00 -3.281795e-02 1.408660e+01 > Total dipole moment: 40 5.923012e+00 -5.806144e-01 -4.412985e-02 5.951565e+00 1.505480e+01 -1.475775e+00 -1.121669e-01 1.512737e+01 > Total dipole moment: 41 6.229129e+00 -6.575624e-01 -7.636869e-03 6.263744e+00 1.583287e+01 -1.671357e+00 -1.941099e-02 1.592085e+01 > Total dipole moment: 42 6.094982e+00 7.480636e-01 -1.476691e-02 6.140735e+00 1.549190e+01 1.901388e+00 -3.753376e-02 1.560819e+01 > Total dipole moment: 43 7.145063e+00 -1.629775e-01 -9.409633e-03 7.146928e+00 1.816094e+01 -4.142475e-01 -2.391691e-02 1.816568e+01 > Total dipole moment: 44 7.305653e+00 -1.824427e-01 -2.438303e-02 7.307971e+00 1.856912e+01 -4.637232e-01 -6.197550e-02 1.857501e+01 > Total dipole moment: 45 7.307916e+00 -1.881562e-01 -1.585451e-02 7.310355e+00 1.857487e+01 -4.782454e-01 -4.029816e-02 1.858107e+01 > Total dipole moment: 46 5.173304e+00 -3.321095e-01 -6.090882e-02 5.184311e+00 1.314923e+01 -8.441384e-01 -1.548148e-01 1.317721e+01 > Total dipole moment: 47 5.572108e+00 -6.367658e-01 -4.728148e-02 5.608574e+00 1.416289e+01 -1.618498e+00 -1.201776e-01 1.425557e+01 > Total dipole moment: 48 5.962977e+00 -6.760407e-01 -7.148211e-03 6.001181e+00 1.515638e+01 -1.718325e+00 -1.816894e-02 1.525348e+01 > Total dipole moment: 49 5.821457e+00 8.498819e-01 -1.346494e-02 5.883183e+00 1.479667e+01 2.160185e+00 -3.422448e-02 1.495356e+01 < Electronic dipole moment: 0 1.013076e-02 -2.136458e-02 5.101794e-04 2.365032e-02 2.574983e-02 -5.430335e-02 1.296747e-03 6.011314e-02 < Electronic dipole moment: 1 2.869706e-03 -7.058215e-02 -2.397983e-03 7.068116e-02 7.294066e-03 -1.794020e-01 -6.095066e-03 1.796536e-01 < Electronic dipole moment: 2 -1.123331e-02 -2.713810e-02 -2.148658e-02 3.639143e-02 -2.855222e-02 -6.897817e-02 -5.461344e-02 9.249781e-02 < Electronic dipole moment: 3 -6.370706e-02 -4.014099e-02 -2.615867e-02 7.971301e-02 -1.619272e-01 -1.020282e-01 -6.648872e-02 2.026103e-01 < Electronic dipole moment: 4 1.319606e-01 9.649762e-02 3.772459e-02 1.677753e-01 3.354105e-01 2.452725e-01 9.588635e-02 4.264423e-01 < Electronic dipole moment: 5 8.903093e-02 5.174764e-02 2.334368e-02 1.055900e-01 2.262941e-01 1.315294e-01 5.933374e-02 2.683831e-01 < Electronic dipole moment: 6 4.347429e-02 4.101847e-02 1.987551e-02 6.298860e-02 1.105006e-01 1.042586e-01 5.051851e-02 1.601011e-01 < Electronic dipole moment: 7 8.906536e-03 -1.013955e-01 4.517297e-03 1.018861e-01 2.263816e-02 -2.577216e-01 1.148182e-02 2.589686e-01 < Electronic dipole moment: 8 -7.436972e-02 -5.438081e-02 -4.039408e-02 1.005973e-01 -1.890290e-01 -1.382223e-01 -1.026715e-01 2.556928e-01 < Electronic dipole moment: 9 4.640790e-02 -4.832301e-03 9.263631e-03 4.756952e-02 1.179571e-01 -1.228249e-02 2.354581e-02 1.209097e-01 < Electronic dipole moment: 10 -7.986053e-03 -2.040629e-02 8.449776e-03 2.348600e-02 -2.029853e-02 -5.186762e-02 2.147719e-02 5.969548e-02 < Electronic dipole moment: 11 -1.837448e-02 -9.011811e-02 -5.756650e-03 9.215224e-02 -4.670328e-02 -2.290574e-01 -1.463195e-02 2.342277e-01 < Electronic dipole moment: 12 5.120230e-03 -7.243188e-02 -3.676667e-03 7.270565e-02 1.301433e-02 -1.841035e-01 -9.345157e-03 1.847994e-01 < Electronic dipole moment: 13 4.557069e-02 -9.754273e-03 1.201770e-02 4.812753e-02 1.158292e-01 -2.479289e-02 3.054596e-02 1.223280e-01 < Electronic dipole moment: 14 7.276243e-02 3.058795e-02 2.252308e-02 8.208095e-02 1.849437e-01 7.774683e-02 5.724797e-02 2.086290e-01 < Electronic dipole moment: 15 7.470712e-02 1.949741e-02 2.125931e-02 8.008284e-02 1.898866e-01 4.955748e-02 5.403578e-02 2.035503e-01 < Electronic dipole moment: 16 -3.648722e-02 -4.334761e-02 -4.103097e-02 6.995622e-02 -9.274128e-02 -1.101786e-01 -1.042903e-01 1.778110e-01 < Electronic dipole moment: 17 -2.904778e-02 -1.739819e-01 6.972859e-03 1.765279e-01 -7.383210e-02 -4.422179e-01 1.772324e-02 4.486891e-01 < Electronic dipole moment: 18 1.241067e-01 1.237311e-01 3.546109e-02 1.787998e-01 3.154479e-01 3.144932e-01 9.013312e-02 4.544637e-01 < Electronic dipole moment: 19 5.860464e-02 -1.473557e-02 3.437432e-03 6.052649e-02 1.489582e-01 -3.745410e-02 8.737083e-03 1.538430e-01 < Electronic dipole moment: 20 -3.987248e-03 -1.625041e-02 -1.484296e-03 1.679813e-02 -1.013458e-02 -4.130442e-02 -3.772704e-03 4.269658e-02 < Electronic dipole moment: 21 -1.774311e-02 -3.977928e-02 -8.301181e-03 4.434094e-02 -4.509849e-02 -1.011089e-01 -2.109950e-02 1.127034e-01 < Electronic dipole moment: 22 -1.092676e-01 -5.732396e-02 -2.224296e-02 1.253802e-01 -2.777305e-01 -1.457030e-01 -5.653599e-02 3.186847e-01 < Electronic dipole moment: 23 -5.264461e-02 -2.442751e-02 -3.669197e-02 6.866192e-02 -1.338093e-01 -6.208856e-02 -9.326172e-02 1.745212e-01 < Electronic dipole moment: 24 -5.835220e-02 -4.818075e-02 -2.261236e-02 7.897900e-02 -1.483165e-01 -1.224633e-01 -5.747490e-02 2.007446e-01 < Electronic dipole moment: 25 -4.819660e-02 -1.252342e-01 4.774627e-03 1.342733e-01 -1.225036e-01 -3.183137e-01 1.213589e-02 3.412887e-01 < Electronic dipole moment: 26 -3.313023e-02 -5.594636e-02 -2.422579e-02 6.938656e-02 -8.420865e-02 -1.422015e-01 -6.157582e-02 1.763631e-01 < Electronic dipole moment: 27 -2.411454e-02 -1.331388e-01 3.091163e-03 1.353403e-01 -6.129306e-02 -3.384051e-01 7.856954e-03 3.440009e-01 < Electronic dipole moment: 28 6.317300e-02 7.858511e-02 3.844533e-02 1.079096e-01 1.605698e-01 1.997435e-01 9.771829e-02 2.742790e-01 < Electronic dipole moment: 29 6.733964e-02 6.655759e-02 1.940573e-02 9.664948e-02 1.711603e-01 1.691726e-01 4.932445e-02 2.456585e-01 < Electronic dipole moment: 30 3.583500e-02 3.040800e-02 1.397110e-02 4.903045e-02 9.108350e-02 7.728943e-02 3.551101e-02 1.246230e-01 < Electronic dipole moment: 31 -4.118090e-02 -2.134871e-02 6.033356e-03 4.677644e-02 -1.046714e-01 -5.426303e-02 1.533526e-02 1.188939e-01 < Electronic dipole moment: 32 -2.246869e-03 5.856843e-03 -9.127087e-03 1.107496e-02 -5.710972e-03 1.488661e-02 -2.319875e-02 2.814975e-02 < Electronic dipole moment: 33 1.399700e-02 -9.901607e-03 3.089696e-03 1.742136e-02 3.557682e-02 -2.516738e-02 7.853226e-03 4.428070e-02 < Electronic dipole moment: 34 5.091760e-03 -1.678710e-03 3.501236e-03 6.403338e-03 1.294197e-02 -4.266856e-03 8.899257e-03 1.627567e-02 < Electronic dipole moment: 35 3.927312e-03 -4.586305e-03 6.433148e-03 8.822889e-03 9.982233e-03 -1.165723e-02 1.635144e-02 2.242555e-02 < Electronic dipole moment: 36 -5.309890e-02 -5.200166e-02 -4.227729e-02 8.550459e-02 -1.349640e-01 -1.321751e-01 -1.074582e-01 2.173310e-01 < Electronic dipole moment: 37 -1.202871e-02 -3.967129e-02 -4.046492e-02 5.793023e-02 -3.057393e-02 -1.008344e-01 -1.028516e-01 1.472440e-01 < Electronic dipole moment: 38 5.637368e-03 -1.834307e-01 1.484295e-02 1.841166e-01 1.432876e-02 -4.662344e-01 3.772704e-02 4.679777e-01 < Electronic dipole moment: 39 1.633347e-01 1.395927e-01 4.260485e-02 2.190423e-01 4.151556e-01 3.548094e-01 1.082907e-01 5.567502e-01 < Electronic dipole moment: 40 8.823347e-02 -1.306038e-02 7.166838e-03 8.948230e-02 2.242671e-01 -3.319617e-02 1.821629e-02 2.274414e-01 < Electronic dipole moment: 41 2.651033e-02 -2.396303e-02 3.306035e-03 3.588808e-02 6.738255e-02 -6.090795e-02 8.403104e-03 9.121841e-02 < Electronic dipole moment: 42 2.634971e-02 -1.570954e-02 3.380360e-03 3.086298e-02 6.697429e-02 -3.992967e-02 8.592021e-03 7.844589e-02 < Electronic dipole moment: 43 -8.752182e-02 -7.425391e-02 -4.233609e-02 1.223358e-01 -2.224583e-01 -1.887346e-01 -1.076076e-01 3.109467e-01 < Electronic dipole moment: 44 -6.713423e-02 -6.557887e-02 -5.337823e-02 1.079668e-01 -1.706382e-01 -1.666849e-01 -1.356740e-01 2.744243e-01 < Electronic dipole moment: 45 -4.533889e-02 -2.064295e-01 3.517326e-03 2.113791e-01 -1.152400e-01 -5.246915e-01 8.940152e-03 5.372721e-01 < Electronic dipole moment: 46 1.101078e-01 1.110443e-01 3.100512e-02 1.594236e-01 2.798661e-01 2.822466e-01 7.880718e-02 4.052145e-01 < Electronic dipole moment: 47 -5.072729e-02 -5.709621e-02 -2.224580e-02 7.954943e-02 -1.289359e-01 -1.451241e-01 -5.654320e-02 2.021945e-01 < Electronic dipole moment: 48 3.556136e-02 -3.925874e-02 -4.577276e-03 5.316776e-02 9.038798e-02 -9.978578e-02 -1.163428e-02 1.351390e-01 < Electronic dipole moment: 49 -2.716332e-02 -3.933854e-02 -8.963964e-03 4.863866e-02 -6.904229e-02 -9.998860e-02 -2.278413e-02 1.236272e-01 > Electronic dipole moment: 0 6.599549e+00 -1.529470e-01 -4.060994e-03 6.601322e+00 1.677438e+01 -3.887525e-01 -1.032202e-02 1.677889e+01 > Electronic dipole moment: 1 6.599550e+00 -1.529470e-01 -4.060985e-03 6.601324e+00 1.677439e+01 -3.887525e-01 -1.032200e-02 1.677889e+01 > Electronic dipole moment: 2 6.600339e+00 -1.529501e-01 -4.056068e-03 6.602112e+00 1.677639e+01 -3.887605e-01 -1.030950e-02 1.678090e+01 > Electronic dipole moment: 3 6.600085e+00 -1.529601e-01 -4.064495e-03 6.601859e+00 1.677575e+01 -3.887859e-01 -1.033092e-02 1.678026e+01 > Electronic dipole moment: 4 7.532941e+00 -1.566287e-01 1.812609e-03 7.534569e+00 1.914683e+01 -3.981105e-01 4.607194e-03 1.915097e+01 > Electronic dipole moment: 5 7.702353e+00 -1.851912e-01 -1.325842e-02 7.704590e+00 1.957743e+01 -4.707093e-01 -3.369956e-02 1.958312e+01 > Electronic dipole moment: 6 7.698852e+00 -1.897597e-01 -6.416831e-03 7.701192e+00 1.956853e+01 -4.823213e-01 -1.630996e-02 1.957448e+01 > Electronic dipole moment: 7 6.600069e+00 -1.529673e-01 -4.060248e-03 6.601842e+00 1.677570e+01 -3.888041e-01 -1.032012e-02 1.678021e+01 > Electronic dipole moment: 8 6.609819e+00 -1.533032e-01 -4.021518e-03 6.611598e+00 1.680049e+01 -3.896579e-01 -1.022168e-02 1.680501e+01 > Electronic dipole moment: 9 6.595490e+00 -1.562348e-01 -4.314002e-03 6.597342e+00 1.676407e+01 -3.971094e-01 -1.096510e-02 1.676877e+01 > Electronic dipole moment: 10 6.601512e+00 -1.530072e-01 -4.078418e-03 6.603286e+00 1.677937e+01 -3.889055e-01 -1.036631e-02 1.678388e+01 > Electronic dipole moment: 11 6.601785e+00 -1.530156e-01 -4.063466e-03 6.603559e+00 1.678007e+01 -3.889269e-01 -1.032830e-02 1.678458e+01 > Electronic dipole moment: 12 6.571608e+00 -1.601171e-01 -5.232918e-03 6.573561e+00 1.670337e+01 -4.069771e-01 -1.330075e-02 1.670833e+01 > Electronic dipole moment: 13 6.508249e+00 -5.400331e-01 -2.818033e-02 6.530676e+00 1.654232e+01 -1.372627e+00 -7.162727e-02 1.659933e+01 > Electronic dipole moment: 14 6.599597e+00 -1.542016e-01 -4.139579e-03 6.601400e+00 1.677451e+01 -3.919413e-01 -1.052176e-02 1.677909e+01 > Electronic dipole moment: 15 6.601257e+00 -1.553270e-01 -4.371505e-03 6.603085e+00 1.677872e+01 -3.948019e-01 -1.111126e-02 1.678337e+01 > Electronic dipole moment: 16 6.637166e+00 -2.308869e-01 -2.367890e-03 6.641181e+00 1.687000e+01 -5.868562e-01 -6.018578e-03 1.688020e+01 > Electronic dipole moment: 17 6.724814e+00 -4.434848e-01 2.146221e-03 6.739422e+00 1.709278e+01 -1.127226e+00 5.455150e-03 1.712990e+01 > Electronic dipole moment: 18 6.604362e+00 -1.389435e-01 -3.958228e-03 6.605825e+00 1.678662e+01 -3.531591e-01 -1.006081e-02 1.679033e+01 > Electronic dipole moment: 19 6.637828e+00 -2.457647e-01 -2.108022e-03 6.642376e+00 1.687168e+01 -6.246718e-01 -5.358060e-03 1.688324e+01 > Electronic dipole moment: 20 6.567255e+00 -4.051801e-02 -5.851507e-03 6.567383e+00 1.669230e+01 -1.029865e-01 -1.487305e-02 1.669262e+01 > Electronic dipole moment: 21 6.473272e+00 1.242519e-01 -1.022941e-02 6.474472e+00 1.645342e+01 3.158168e-01 -2.600058e-02 1.645647e+01 > Electronic dipole moment: 22 6.397588e+00 -2.054473e-01 -1.434259e-02 6.400902e+00 1.626105e+01 -5.221949e-01 -3.645522e-02 1.626947e+01 > Electronic dipole moment: 23 6.353994e+00 -6.668390e-01 3.180628e-03 6.388891e+00 1.615025e+01 -1.694936e+00 8.084351e-03 1.623894e+01 > Electronic dipole moment: 24 6.594620e+00 -1.534425e-01 -4.398546e-03 6.596406e+00 1.676185e+01 -3.900120e-01 -1.117999e-02 1.676640e+01 > Electronic dipole moment: 25 6.260523e+00 7.881610e-01 -3.091886e-03 6.309941e+00 1.591267e+01 2.003306e+00 -7.858791e-03 1.603827e+01 > Electronic dipole moment: 26 6.135761e+00 -2.129905e-01 -2.199207e-02 6.139496e+00 1.559555e+01 -5.413679e-01 -5.589828e-02 1.560505e+01 > Electronic dipole moment: 27 6.512391e+00 -1.896954e-01 -6.610330e-03 6.515157e+00 1.655285e+01 -4.821577e-01 -1.680179e-02 1.655988e+01 > Electronic dipole moment: 28 6.534209e+00 -1.808247e-01 -4.759091e-03 6.536712e+00 1.660831e+01 -4.596105e-01 -1.209641e-02 1.661467e+01 > Electronic dipole moment: 29 6.590944e+00 -1.568186e-01 -4.294495e-03 6.592810e+00 1.675251e+01 -3.985931e-01 -1.091552e-02 1.675726e+01 > Electronic dipole moment: 30 6.594839e+00 -1.547912e-01 -4.193536e-03 6.596657e+00 1.676241e+01 -3.934401e-01 -1.065891e-02 1.676703e+01 > Electronic dipole moment: 31 5.565747e+00 -5.344876e-01 -3.017976e-02 5.591434e+00 1.414672e+01 -1.358532e+00 -7.670931e-02 1.421201e+01 > Electronic dipole moment: 32 5.900127e+00 -6.238732e-01 4.604410e-03 5.933021e+00 1.499663e+01 -1.585728e+00 1.170325e-02 1.508024e+01 > Electronic dipole moment: 33 5.741946e+00 7.696642e-01 -1.645295e-03 5.793301e+00 1.459457e+01 1.956292e+00 -4.181923e-03 1.472510e+01 > Electronic dipole moment: 34 5.245357e+00 -6.177866e-01 -3.299268e-02 5.281716e+00 1.333237e+01 -1.570257e+00 -8.385904e-02 1.342479e+01 > Electronic dipole moment: 35 5.252907e+00 -6.181066e-01 -3.275579e-02 5.289250e+00 1.335156e+01 -1.571071e+00 -8.325693e-02 1.344393e+01 > Electronic dipole moment: 36 5.637632e+00 -6.520731e-01 6.801753e-03 5.675222e+00 1.432943e+01 -1.657405e+00 1.728833e-02 1.442498e+01 > Electronic dipole moment: 37 5.645062e+00 -6.544693e-01 7.827503e-03 5.682879e+00 1.434832e+01 -1.663495e+00 1.989553e-02 1.444444e+01 > Electronic dipole moment: 38 5.493540e+00 8.740005e-01 9.999254e-04 5.562631e+00 1.396319e+01 2.221488e+00 2.541557e-03 1.413880e+01 > Electronic dipole moment: 39 5.502356e+00 8.742722e-01 1.231344e-03 5.571380e+00 1.398560e+01 2.222179e+00 3.129764e-03 1.416104e+01 > Electronic dipole moment: 40 5.950881e+00 -5.692623e-01 -2.998693e-02 5.978122e+00 1.512563e+01 -1.446921e+00 -7.621920e-02 1.519487e+01 > Electronic dipole moment: 41 6.256998e+00 -6.462104e-01 6.506046e-03 6.290283e+00 1.590371e+01 -1.642503e+00 1.653672e-02 1.598831e+01 > Electronic dipole moment: 42 6.122851e+00 7.594156e-01 -6.239981e-04 6.169767e+00 1.556274e+01 1.930242e+00 -1.586045e-03 1.568199e+01 > Electronic dipole moment: 43 7.172933e+00 -1.516254e-01 4.733283e-03 7.174537e+00 1.823178e+01 -3.853934e-01 1.203081e-02 1.823586e+01 > Electronic dipole moment: 44 7.333522e+00 -1.710906e-01 -1.024012e-02 7.335525e+00 1.863996e+01 -4.348691e-01 -2.602779e-02 1.864505e+01 > Electronic dipole moment: 45 7.335786e+00 -1.768041e-01 -1.711598e-03 7.337916e+00 1.864571e+01 -4.493913e-01 -4.350450e-03 1.865113e+01 > Electronic dipole moment: 46 5.201173e+00 -3.207575e-01 -4.676590e-02 5.211264e+00 1.322007e+01 -8.152843e-01 -1.188671e-01 1.324571e+01 > Electronic dipole moment: 47 5.599978e+00 -6.254137e-01 -3.313857e-02 5.634890e+00 1.423373e+01 -1.589643e+00 -8.422985e-02 1.432247e+01 > Electronic dipole moment: 48 5.990846e+00 -6.646887e-01 6.994705e-03 6.027611e+00 1.522721e+01 -1.689470e+00 1.777877e-02 1.532066e+01 > Electronic dipole moment: 49 5.849327e+00 8.612340e-01 6.779725e-04 5.912389e+00 1.486751e+01 2.189039e+00 1.723234e-03 1.502780e+01 < Transition dipole moment: 0 -> 1 -1.118801e-01 -1.561396e-01 -2.572400e-02 1.938000e-01 -2.843708e-01 -3.968674e-01 -6.538389e-02 4.925906e-01 < Transition dipole moment: 0 -> 2 3.499928e-02 6.456249e-02 1.359875e+00 1.361857e+00 8.895931e-02 1.641015e-01 3.456458e+00 3.461495e+00 < Transition dipole moment: 0 -> 3 1.620469e-01 1.345283e+00 -7.363024e-02 1.357007e+00 4.118823e-01 3.419370e+00 -1.871494e-01 3.449169e+00 < Transition dipole moment: 0 -> 4 -1.745811e-03 -9.046622e-02 -1.316832e-01 1.597737e-01 -4.437410e-03 -2.299422e-01 -3.347053e-01 4.061043e-01 < Transition dipole moment: 0 -> 5 -2.059816e-02 -1.359122e-02 -1.974154e-02 3.160275e-02 -5.235531e-02 -3.454545e-02 -5.017800e-02 8.032620e-02 < Transition dipole moment: 0 -> 6 -2.348923e-03 2.309156e-03 1.808616e-02 1.838365e-02 -5.970367e-03 5.869290e-03 4.597044e-02 4.672660e-02 < Transition dipole moment: 0 -> 7 -6.270550e-02 -5.347479e-03 1.589116e-01 1.709194e-01 -1.593815e-01 -1.359194e-02 4.039130e-01 4.344340e-01 < Transition dipole moment: 0 -> 8 -1.548309e+00 2.493702e-01 5.130615e-02 1.569102e+00 -3.935411e+00 6.338359e-01 1.304073e-01 3.988259e+00 < Transition dipole moment: 0 -> 9 5.792840e-02 2.825594e-02 6.839973e-01 6.870272e-01 1.472393e-01 7.181945e-02 1.738548e+00 1.746249e+00 < Transition dipole moment: 0 -> 10 -1.559247e-01 -6.352230e-01 2.342925e-02 6.544996e-01 -3.963211e-01 -1.614576e+00 5.955122e-02 1.663572e+00 < Transition dipole moment: 0 -> 11 4.369977e-02 1.173712e-01 -2.539828e-02 1.277918e-01 1.110737e-01 2.983279e-01 -6.455601e-02 3.248144e-01 < Transition dipole moment: 0 -> 12 -1.834986e-02 -1.987798e-02 -2.396847e-01 2.412065e-01 -4.664069e-02 -5.052480e-02 -6.092178e-01 6.130860e-01 < Transition dipole moment: 0 -> 13 1.227423e-03 3.438613e-03 -3.686350e-02 3.704387e-02 3.119799e-03 8.740085e-03 -9.369769e-02 9.415614e-02 < Transition dipole moment: 0 -> 14 -4.024471e-03 7.643453e-03 -4.160009e-03 9.587722e-03 -1.022919e-02 1.942772e-02 -1.057369e-02 2.436956e-02 < Transition dipole moment: 0 -> 15 -2.383985e-03 -1.768426e-03 2.177829e-03 3.681529e-03 -6.059486e-03 -4.494892e-03 5.535491e-03 9.357515e-03 < Transition dipole moment: 0 -> 16 7.446030e-03 -3.663412e-02 -6.123668e-01 6.135068e-01 1.892592e-02 -9.311466e-02 -1.556481e+00 1.559379e+00 < Transition dipole moment: 0 -> 17 -4.666991e-03 -6.666697e-01 4.861225e-02 6.684560e-01 -1.186231e-02 -1.694506e+00 1.235600e-01 1.699046e+00 < Transition dipole moment: 0 -> 18 4.204044e-03 6.230644e-02 1.746173e-02 6.484349e-02 1.068562e-02 1.583672e-01 4.438330e-02 1.648157e-01 < Transition dipole moment: 0 -> 19 -2.320036e-03 -2.435415e-02 -2.688765e-02 3.635179e-02 -5.896945e-03 -6.190209e-02 -6.834160e-02 9.239706e-02 < Transition dipole moment: 0 -> 20 -1.307965e-02 1.722642e-02 -1.333458e-02 2.540941e-02 -3.324517e-02 4.378521e-02 -3.389313e-02 6.458429e-02 < Transition dipole moment: 0 -> 21 4.028411e-01 6.173339e-02 1.869835e-02 4.079725e-01 1.023920e+00 1.569106e-01 4.752646e-02 1.036963e+00 < Transition dipole moment: 0 -> 22 -8.600199e-03 -2.076043e-03 -4.296970e-03 9.835513e-03 -2.185953e-02 -5.276777e-03 -1.092181e-02 2.499939e-02 < Transition dipole moment: 0 -> 23 1.363759e-02 -1.117776e-03 2.588301e-04 1.368577e-02 3.466332e-02 -2.841104e-03 6.578806e-04 3.478577e-02 < Transition dipole moment: 0 -> 24 -2.476506e-03 5.413425e-03 1.716354e-02 1.816660e-02 -6.294652e-03 1.375956e-02 4.362537e-02 4.617490e-02 < Transition dipole moment: 0 -> 25 -1.105248e-03 1.532142e-02 -3.839394e-02 4.135289e-02 -2.809261e-03 3.894316e-02 -9.758768e-02 1.051086e-01 < Transition dipole moment: 0 -> 26 -1.992499e-03 6.151972e-04 2.598706e-03 3.331935e-03 -5.064427e-03 1.563676e-03 6.605253e-03 8.468936e-03 < Transition dipole moment: 0 -> 27 3.347173e-03 4.601544e-02 -1.489651e-01 1.559462e-01 8.507667e-03 1.169596e-01 -3.786315e-01 3.963758e-01 < Transition dipole moment: 0 -> 28 -1.924275e-02 8.936595e-02 7.431797e-01 7.487808e-01 -4.891020e-02 2.271456e-01 1.888975e+00 1.903211e+00 < Transition dipole moment: 0 -> 29 -9.484310e-02 6.245072e-01 -8.087426e-02 6.368242e-01 -2.410672e-01 1.587339e+00 -2.055619e-01 1.618646e+00 < Transition dipole moment: 0 -> 30 1.234615e-01 3.129739e-01 1.491411e-02 3.367756e-01 3.138080e-01 7.955004e-01 3.790791e-02 8.559984e-01 < Transition dipole moment: 0 -> 31 4.295496e-02 1.242162e-01 6.373268e-02 1.460707e-01 1.091806e-01 3.157262e-01 1.619923e-01 3.712748e-01 < Transition dipole moment: 0 -> 32 1.073401e-02 -3.104828e-03 1.969018e-02 2.263984e-02 2.728314e-02 -7.891686e-03 5.004746e-02 5.754474e-02 < Transition dipole moment: 0 -> 33 -5.047837e-03 -4.497866e-02 1.043248e-01 1.137199e-01 -1.283032e-02 -1.143244e-01 2.651672e-01 2.890472e-01 < Transition dipole moment: 0 -> 34 3.304446e-02 3.172204e-01 -1.388026e-01 3.478317e-01 8.399066e-02 8.062941e-01 -3.528012e-01 8.841002e-01 < Transition dipole moment: 0 -> 35 -1.493952e-02 -1.471527e-01 -2.666325e-01 3.049098e-01 -3.797248e-02 -3.740248e-01 -6.777124e-01 7.750036e-01 < Transition dipole moment: 0 -> 36 3.953309e-02 4.857131e-04 1.029679e-03 3.954948e-02 1.004831e-01 1.234560e-03 2.617185e-03 1.005248e-01 < Transition dipole moment: 0 -> 37 2.758925e-02 4.403276e-04 5.786379e-03 2.819295e-02 7.012489e-02 1.119201e-03 1.470751e-02 7.165936e-02 < Transition dipole moment: 0 -> 38 5.691333e-02 1.268334e-03 6.590088e-04 5.693128e-02 1.446593e-01 3.223784e-03 1.675034e-03 1.447049e-01 < Transition dipole moment: 0 -> 39 1.083145e+00 -2.032960e-02 -2.609793e-03 1.083339e+00 2.753080e+00 -5.167271e-02 -6.633434e-03 2.753573e+00 < Transition dipole moment: 0 -> 40 2.791807e-02 3.659556e-04 7.817093e-03 2.899413e-02 7.096068e-02 9.301665e-04 1.986907e-02 7.369574e-02 < Transition dipole moment: 0 -> 41 1.057348e-03 4.705854e-03 2.592465e-03 5.475758e-03 2.687511e-03 1.196109e-02 6.589391e-03 1.391799e-02 < Transition dipole moment: 0 -> 42 8.029644e-02 -5.650830e-03 3.345841e-04 8.049573e-02 2.040932e-01 -1.436298e-02 8.504281e-04 2.045998e-01 < Transition dipole moment: 0 -> 43 1.040213e+00 -1.199939e-02 2.954562e-03 1.040286e+00 2.643957e+00 -3.049942e-02 7.509748e-03 2.644144e+00 < Transition dipole moment: 0 -> 44 -3.748781e-02 -1.814168e-02 -2.384997e-01 2.421086e-01 -9.528452e-02 -4.611156e-02 -6.062058e-01 6.153787e-01 < Transition dipole moment: 0 -> 45 -1.547126e-01 -2.241037e-01 1.375738e-02 2.726678e-01 -3.932402e-01 -5.696150e-01 3.496779e-02 6.930525e-01 < Transition dipole moment: 0 -> 46 3.803772e-02 4.187032e-03 4.175900e-03 3.849464e-02 9.668226e-02 1.064238e-02 1.061408e-02 9.784364e-02 < Transition dipole moment: 0 -> 47 -7.926597e-01 3.567195e-02 4.912320e-03 7.934772e-01 -2.014740e+00 9.066908e-02 1.248587e-02 2.016818e+00 < Transition dipole moment: 0 -> 48 2.413417e-03 -4.424704e-03 -6.947222e-03 8.582918e-03 6.134296e-03 -1.124648e-02 -1.765808e-02 2.181561e-02 < Transition dipole moment: 0 -> 49 -1.109537e-03 5.030936e-03 -3.464002e-03 6.208116e-03 -2.820163e-03 1.278737e-02 -8.804616e-03 1.577946e-02 > Transition dipole moment: 0 -> 1 -1.440834e-03 2.005146e-05 -3.101888e-06 1.440977e-03 -3.662235e-03 5.096573e-05 -7.884213e-06 3.662598e-03 > Transition dipole moment: 0 -> 2 -3.340172e-02 4.210415e-04 -3.373226e-04 3.340608e-02 -8.489872e-02 1.070181e-03 -8.573886e-04 8.490980e-02 > Transition dipole moment: 0 -> 3 -1.076436e-02 -7.793970e-05 -3.228219e-03 1.123828e-02 -2.736028e-02 -1.981030e-04 -8.205317e-03 2.856486e-02 > Transition dipole moment: 0 -> 4 -1.152616e+00 1.631400e-02 -6.964453e-03 1.152752e+00 -2.929658e+00 4.146606e-02 -1.770188e-02 2.930005e+00 > Transition dipole moment: 0 -> 5 6.358452e-02 -8.156375e-02 -1.499012e-01 1.821153e-01 1.616158e-01 -2.073144e-01 -3.810108e-01 4.628911e-01 > Transition dipole moment: 0 -> 6 6.557191e-02 -1.566312e-01 7.166443e-02 1.843063e-01 1.666672e-01 -3.981169e-01 1.821528e-01 4.684599e-01 > Transition dipole moment: 0 -> 7 -2.958893e-02 6.320467e-04 -1.694316e-03 2.964414e-02 -7.520758e-02 1.606503e-03 -4.306523e-03 7.534791e-02 > Transition dipole moment: 0 -> 8 -1.295670e-01 2.611974e-04 6.514913e-04 1.295689e-01 -3.293265e-01 6.638977e-04 1.655926e-03 3.293313e-01 > Transition dipole moment: 0 -> 9 6.482244e-02 -1.197007e-04 -9.150186e-04 6.482901e-02 1.647622e-01 -3.042488e-04 -2.325746e-03 1.647789e-01 > Transition dipole moment: 0 -> 10 1.340158e-03 -1.443982e-03 -8.374052e-03 8.602665e-03 3.406341e-03 -3.670236e-03 -2.128472e-02 2.186580e-02 > Transition dipole moment: 0 -> 11 6.062766e-03 -6.125779e-03 2.191071e-03 8.892868e-03 1.541002e-02 -1.557018e-02 5.569148e-03 2.260342e-02 > Transition dipole moment: 0 -> 12 -1.133273e-03 -2.472445e-03 -3.743559e-02 3.753426e-02 -2.880494e-03 -6.284330e-03 -9.515180e-02 9.540259e-02 > Transition dipole moment: 0 -> 13 1.558006e-01 6.443225e-01 -2.877275e-02 6.635157e-01 3.960058e-01 1.637705e+00 -7.313305e-02 1.686489e+00 > Transition dipole moment: 0 -> 14 2.827346e-03 4.187837e-02 -7.678443e-03 4.267025e-02 7.186397e-03 1.064442e-01 -1.951666e-02 1.084570e-01 > Transition dipole moment: 0 -> 15 -1.003703e-02 9.941784e-02 -1.338481e-03 9.993218e-02 -2.551160e-02 2.526950e-01 -3.402079e-03 2.540023e-01 > Transition dipole moment: 0 -> 16 2.937741e-02 -2.430618e-02 1.151123e-01 1.212628e-01 7.466993e-02 -6.178016e-02 2.925864e-01 3.082194e-01 > Transition dipole moment: 0 -> 17 -4.093649e-02 1.424963e-02 2.204777e-01 2.246982e-01 -1.040502e-01 3.621895e-02 5.603985e-01 5.711259e-01 > Transition dipole moment: 0 -> 18 6.363059e-02 -5.724442e-02 4.134783e-02 9.505482e-02 1.617329e-01 -1.455008e-01 1.050957e-01 2.416053e-01 > Transition dipole moment: 0 -> 19 3.465725e-02 -4.099404e-02 1.131155e-01 1.252069e-01 8.808997e-02 -1.041965e-01 2.875110e-01 3.182441e-01 > Transition dipole moment: 0 -> 20 -1.106793e-01 1.348069e-01 3.999059e-02 1.789471e-01 -2.813188e-01 3.426451e-01 1.016460e-01 4.548382e-01 > Transition dipole moment: 0 -> 21 -1.766156e-01 2.399102e-01 6.099247e-03 2.979718e-01 -4.489121e-01 6.097911e-01 1.550274e-02 7.573689e-01 > Transition dipole moment: 0 -> 22 3.944648e-01 -6.450829e-02 -6.837920e-03 3.997631e-01 1.002630e+00 -1.639638e-01 -1.738026e-02 1.016097e+00 > Transition dipole moment: 0 -> 23 -9.075891e-03 4.298491e-05 1.467362e-01 1.470166e-01 -2.306862e-02 1.092568e-04 3.729662e-01 3.736789e-01 > Transition dipole moment: 0 -> 24 1.534129e-02 -1.198291e-03 -2.078178e-02 2.585872e-02 3.899367e-02 -3.045753e-03 -5.282203e-02 6.572632e-02 > Transition dipole moment: 0 -> 25 4.833035e-02 -7.788645e-02 -6.967900e-03 9.192755e-02 1.228435e-01 -1.979676e-01 -1.771064e-02 2.336566e-01 > Transition dipole moment: 0 -> 26 2.332655e-01 -1.047153e-01 -7.958059e-03 2.558151e-01 5.929018e-01 -2.661597e-01 -2.022737e-02 6.502174e-01 > Transition dipole moment: 0 -> 27 7.478034e-02 1.660747e-02 1.294861e-03 7.661321e-02 1.900727e-01 4.221198e-02 3.291209e-03 1.947314e-01 > Transition dipole moment: 0 -> 28 3.412409e-03 -3.130058e-03 -8.597866e-02 8.610326e-02 8.673480e-03 -7.955816e-03 -2.185360e-01 2.188527e-01 > Transition dipole moment: 0 -> 29 2.110936e-02 3.313042e-03 7.294581e-03 2.257857e-02 5.365464e-02 8.420913e-03 1.854098e-02 5.738902e-02 > Transition dipole moment: 0 -> 30 1.289406e-02 -4.582859e-04 -1.667026e-02 2.107995e-02 3.277345e-02 -1.164847e-03 -4.237158e-02 5.357991e-02 > Transition dipole moment: 0 -> 31 2.991442e-01 -7.134972e-03 4.765501e-03 2.992672e-01 7.603489e-01 -1.813529e-02 1.211270e-02 7.606616e-01 > Transition dipole moment: 0 -> 32 -5.655379e-03 -2.613977e-04 8.271298e-02 8.290651e-02 -1.437454e-02 -6.644067e-04 2.102355e-01 2.107274e-01 > Transition dipole moment: 0 -> 33 8.898037e-02 -6.712138e-02 -1.681586e-03 1.114702e-01 2.261656e-01 -1.706056e-01 -4.274166e-03 2.833291e-01 > Transition dipole moment: 0 -> 34 -8.601122e-05 4.757969e-03 -1.219913e-01 1.220840e-01 -2.186187e-04 1.209355e-02 -3.100709e-01 3.103068e-01 > Transition dipole moment: 0 -> 35 1.885564e-02 3.623345e-02 2.200719e-02 4.639736e-02 4.792626e-02 9.209627e-02 5.593672e-02 1.179303e-01 > Transition dipole moment: 0 -> 36 -6.668784e-02 -2.833063e-02 4.688987e-03 7.260771e-02 -1.695036e-01 -7.200930e-02 1.191822e-02 1.845504e-01 > Transition dipole moment: 0 -> 37 1.812149e-02 7.058098e-03 1.405518e-02 2.399486e-02 4.606025e-02 1.793990e-02 3.572470e-02 6.098886e-02 > Transition dipole moment: 0 -> 38 6.293609e-03 -3.339947e-03 4.875527e-04 7.141601e-03 1.599676e-02 -8.489301e-03 1.239236e-03 1.815214e-02 > Transition dipole moment: 0 -> 39 -2.980455e-02 1.955743e-02 4.583314e-04 3.565129e-02 -7.575563e-02 4.971005e-02 1.164963e-03 9.061656e-02 > Transition dipole moment: 0 -> 40 -6.359643e-01 -5.162024e-02 6.500791e-03 6.380889e-01 -1.616460e+00 -1.312056e-01 1.652337e-02 1.621861e+00 > Transition dipole moment: 0 -> 41 1.737962e-02 8.818569e-04 -1.939410e-01 1.947202e-01 4.417461e-02 2.241457e-03 -4.929491e-01 4.949295e-01 > Transition dipole moment: 0 -> 42 -2.925045e-01 2.813005e-01 1.188636e-03 4.058205e-01 -7.434724e-01 7.149948e-01 3.021212e-03 1.031493e+00 > Transition dipole moment: 0 -> 43 4.111386e-01 -1.208388e-02 -3.945974e-03 4.113351e-01 1.045010e+00 -3.071417e-02 -1.002967e-02 1.045510e+00 > Transition dipole moment: 0 -> 44 -3.619537e-03 2.359330e-02 1.539386e-01 1.557782e-01 -9.199947e-03 5.996820e-02 3.912730e-01 3.959487e-01 > Transition dipole moment: 0 -> 45 -1.214364e-02 1.531808e-01 -3.511276e-02 1.576221e-01 -3.086606e-02 3.893468e-01 -8.924776e-02 4.006355e-01 > Transition dipole moment: 0 -> 46 1.341803e-02 1.546733e-02 5.063390e-01 5.067529e-01 3.410525e-02 3.931403e-02 1.286986e+00 1.288038e+00 > Transition dipole moment: 0 -> 47 -4.213283e-01 -4.526257e-02 2.415355e-03 4.237595e-01 -1.070910e+00 -1.150460e-01 6.139222e-03 1.077089e+00 > Transition dipole moment: 0 -> 48 1.131515e-02 8.095317e-04 -1.455004e-01 1.459419e-01 2.876025e-02 2.057625e-03 -3.698252e-01 3.709475e-01 > Transition dipole moment: 0 -> 49 -1.437750e-01 2.066287e-01 -1.262513e-03 2.517305e-01 -3.654396e-01 5.251978e-01 -3.208987e-03 6.398353e-01 < Core kinetic: 1.637060e-06 4.454702e-05 < Core repulsion: 2.185487e+01 5.947059e+02 > Core kinetic: 2.073752e-03 5.643012e-02 > Core repulsion: 2.185189e+01 5.946248e+02 < (inc. core rep.): -1.185671e+01 -3.226401e+02 < Total: -1.185671e+01 -3.226400e+02 < Error: -1.769107e-07 -4.814023e-06 > (inc. core rep.): 4.087408e+00 1.112249e+02 > Total: 4.089481e+00 1.112813e+02 > Error: 1.507187e-03 4.101297e-02 < Atom coordinates: 0 C 4.709075e-06 3.779212e-02 -4.591749e-07 2.491935e-06 1.999873e-02 -2.429849e-07 < Atom coordinates: 1 C 2.822868e+00 -2.834450e-02 3.779465e-03 1.493797e+00 -1.499926e-02 2.000007e-03 < Atom coordinates: 2 H -6.614189e-01 1.967410e+00 1.889422e-03 -3.500078e-01 1.041108e+00 9.998393e-04 < Atom coordinates: 3 H -6.956145e-01 -9.835966e-01 -1.738539e+00 -3.681033e-01 -5.204969e-01 -9.199953e-01 < Atom coordinates: 4 H -6.992077e-01 -9.841671e-01 1.703774e+00 -3.700048e-01 -5.207988e-01 9.015982e-01 < Atom coordinates: 5 H 3.499595e+00 9.826567e-01 -1.702077e+00 1.851906e+00 5.199995e-01 -9.007002e-01 < Atom coordinates: 6 H 3.458211e+00 9.902156e-01 1.719651e+00 1.830006e+00 5.239995e-01 9.100003e-01 < Atom coordinates: 7 H 3.514903e+00 -1.965514e+00 7.190605e-08 1.860006e+00 -1.040105e+00 3.805104e-08 > Atom coordinates: 0 C -4.535980e-06 3.779801e-02 -1.727175e-07 -2.400337e-06 2.000184e-02 -9.139814e-08 > Atom coordinates: 1 C 2.822901e+00 -2.834729e-02 3.779437e-03 1.493815e+00 -1.500074e-02 1.999992e-03 > Atom coordinates: 2 H -6.617502e-01 1.967823e+00 1.887633e-03 -3.501831e-01 1.041327e+00 9.988922e-04 > Atom coordinates: 3 H -6.959640e-01 -9.838286e-01 -1.738881e+00 -3.682883e-01 -5.206197e-01 -9.201764e-01 > Atom coordinates: 4 H -6.995605e-01 -9.844037e-01 1.704111e+00 -3.701915e-01 -5.209240e-01 9.017766e-01 > Atom coordinates: 5 H 3.499849e+00 9.829937e-01 -1.702638e+00 1.852040e+00 5.201778e-01 -9.009970e-01 > Atom coordinates: 6 H 3.458452e+00 9.905546e-01 1.720216e+00 1.830134e+00 5.241789e-01 9.102992e-01 > Atom coordinates: 7 H 3.515161e+00 -1.966171e+00 -3.699594e-07 1.860143e+00 -1.040453e+00 -1.957741e-07 < Atom momenta: 0 C 1.196906e-03 -6.113060e-04 -1.167022e-04 9.973065e-02 -5.093627e-02 -9.724057e-03 < Atom momenta: 1 C -1.304521e-03 3.547401e-04 3.137532e-06 -1.086975e-01 2.955826e-02 2.614307e-04 < Atom momenta: 2 H -3.139697e-04 3.386537e-04 -6.474229e-06 -2.616111e-02 2.821788e-02 -5.394566e-04 < Atom momenta: 3 H -1.336359e-04 1.242462e-04 1.879126e-04 -1.113503e-02 1.035265e-02 1.565757e-02 < Atom momenta: 4 H -1.920787e-04 4.772695e-05 -7.078632e-05 -1.600470e-02 3.976786e-03 -5.898177e-03 < Atom momenta: 5 H 2.344977e-04 -1.893668e-05 -8.939471e-06 1.953921e-02 -1.577874e-03 -7.448697e-04 < Atom momenta: 6 H 2.566176e-04 -1.948295e-05 1.031864e-05 2.138233e-02 -1.623391e-03 8.597870e-04 < Atom momenta: 7 H 2.561834e-04 -2.156414e-04 1.533405e-06 2.134615e-02 -1.796803e-02 1.277690e-04 > Atom momenta: 0 C -1.150913e-03 8.862088e-04 -4.373568e-05 -9.589829e-02 7.384218e-02 -3.644218e-03 > Atom momenta: 1 C 7.007835e-03 -3.565684e-04 -3.781031e-06 5.839186e-01 -2.971059e-02 -3.150495e-04 > Atom momenta: 2 H -7.377566e-03 9.139871e-03 -4.464364e-05 -6.147260e-01 7.615677e-01 -3.719873e-03 > Atom momenta: 3 H -7.585053e-03 -4.820936e-03 -7.103878e-03 -6.320146e-01 -4.016982e-01 -5.919213e-01 > Atom momenta: 4 H -7.714164e-03 -4.994006e-03 7.114984e-03 -6.427726e-01 -4.161190e-01 5.928467e-01 > Atom momenta: 5 H 5.645373e-03 7.163996e-03 -1.196402e-02 4.703933e-01 5.969305e-01 -9.968865e-01 > Atom momenta: 6 H 5.401707e-03 7.206708e-03 1.205297e-02 4.500901e-01 6.004895e-01 1.004298e+00 > Atom momenta: 7 H 5.772781e-03 -1.422527e-02 -7.895837e-06 4.810094e-01 -1.185302e+00 -6.579103e-04 < Energy of MO: 0 occ -1.267340e+00 -3.448636e+01 < Energy of MO: 1 occ -8.274415e-01 -2.251601e+01 < Energy of MO: 2 occ -5.676764e-01 -1.544738e+01 < Energy of MO: 3 occ -5.623196e-01 -1.530162e+01 < Energy of MO: 4 occ -4.990295e-01 -1.357939e+01 < Energy of MO: 5 occ -4.428038e-01 -1.204940e+01 < Energy of MO: 6 occ -4.364690e-01 -1.187702e+01 < Energy of MO: 7 unocc 1.458229e-01 3.968074e+00 < Energy of MO: 8 unocc 1.466710e-01 3.991154e+00 < Energy of MO: 9 unocc 1.509490e-01 4.107563e+00 < Energy of MO: 10 unocc 1.540644e-01 4.192339e+00 < Energy of MO: 11 unocc 1.736432e-01 4.725109e+00 < Energy of MO: 12 unocc 1.783157e-01 4.852257e+00 < Energy of MO: 13 unocc 1.840218e-01 5.007529e+00 > Energy of MO: 0 occ -3.507662e+00 -9.544912e+01 > Energy of MO: 1 occ -3.063622e+00 -8.336605e+01 > Energy of MO: 2 occ -2.783818e+00 -7.575214e+01 > Energy of MO: 3 occ -2.781981e+00 -7.570216e+01 > Energy of MO: 4 occ -2.687542e+00 -7.313234e+01 > Energy of MO: 5 occ -2.629061e+00 -7.154096e+01 > Energy of MO: 6 occ -2.561341e+00 -6.969820e+01 > Energy of MO: 7 unocc -2.500819e+00 -6.805129e+01 > Energy of MO: 8 unocc -2.481714e+00 -6.753141e+01 > Energy of MO: 9 unocc -2.479714e+00 -6.747700e+01 > Energy of MO: 10 unocc -2.418073e+00 -6.579964e+01 > Energy of MO: 11 unocc -2.078761e+00 -5.656642e+01 > Energy of MO: 12 unocc -2.022442e+00 -5.503389e+01 > Energy of MO: 13 unocc -2.003369e+00 -5.451487e+01 < Electronic energy(SCF): -1.212596e+01 -3.299668e+02 > Electronic energy(SCF): 4.129625e+00 1.123737e+02 < Core repulsion energy: 2.185480e+01 5.947040e+02 > Core repulsion energy: 2.184288e+01 5.943799e+02 < Total Dipole moment(SCF): -1.752533e-02 -3.266335e-02 -1.361729e-02 3.949003e-02 -4.454495e-02 -8.302197e-02 -3.461171e-02 1.003737e-01 > Total Dipole moment(SCF): 6.578201e+00 -1.645469e-01 -1.818947e-02 6.580284e+00 1.672012e+01 -4.182365e-01 -4.623303e-02 1.672542e+01 < Electronic Dipole moment(SCF): 1.014817e-02 -2.135974e-02 5.129543e-04 2.365348e-02 2.579408e-02 -5.429107e-02 1.303800e-03 6.012116e-02 > Electronic Dipole moment(SCF): 6.606618e+00 -1.531453e-01 -4.050993e-03 6.608394e+00 1.679235e+01 -3.892566e-01 -1.029660e-02 1.679687e+01 < Core Dipole moment: -2.767350e-02 -1.130361e-02 -1.413025e-02 3.306445e-02 -7.033903e-02 -2.873091e-02 -3.591551e-02 8.404147e-02 > Core Dipole moment: -2.841692e-02 -1.140160e-02 -1.413848e-02 3.372557e-02 -7.222862e-02 -2.897998e-02 -3.593644e-02 8.572187e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.174073e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.159646e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 4.160371e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 3.677045e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 3.744799e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 3.752700e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 3.744293e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 4.257983e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -6.684824e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.526014e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Excitation energies: 1 2.692462e-01 7.326622e+00 -6.092490e-01 (6 -> 8) < Excitation energies: 2 2.853596e-01 7.765091e+00 8.574730e-01 (6 -> 7) < Excitation energies: 3 2.895754e-01 7.879810e+00 -7.898905e-01 (5 -> 7) < Excitation energies: 4 2.934324e-01 7.984765e+00 7.666800e-01 (6 -> 10) < Excitation energies: 5 2.951237e-01 8.030788e+00 5.756147e-01 (6 -> 12) < Excitation energies: 6 3.012313e-01 8.196986e+00 5.902250e-01 (5 -> 13) < Excitation energies: 7 3.232214e-01 8.795372e+00 7.110973e-01 (6 -> 9) < Excitation energies: 8 3.247646e-01 8.837365e+00 8.511324e-01 (4 -> 7) < Excitation energies: 9 3.350528e-01 9.117323e+00 8.498183e-01 (6 -> 11) < Excitation energies: 10 3.402911e-01 9.259865e+00 8.919568e-01 (5 -> 11) < Excitation energies: 11 3.425893e-01 9.322404e+00 5.911465e-01 (5 -> 9) < Excitation energies: 12 3.464657e-01 9.427887e+00 5.805850e-01 (5 -> 8) < Excitation energies: 13 3.490822e-01 9.499086e+00 6.903138e-01 (5 -> 12) < Excitation energies: 14 3.606830e-01 9.814763e+00 5.942053e-01 (6 -> 12) < Excitation energies: 15 3.618369e-01 9.846163e+00 6.408448e-01 (6 -> 13) < Excitation energies: 16 3.879950e-01 1.055797e+01 8.834344e-01 (4 -> 8) < Excitation energies: 17 3.940785e-01 1.072351e+01 8.999773e-01 (4 -> 9) < Excitation energies: 18 4.002216e-01 1.089067e+01 8.969332e-01 (4 -> 10) < Excitation energies: 19 4.018564e-01 1.093516e+01 9.720226e-01 (4 -> 12) < Excitation energies: 20 4.052629e-01 1.102785e+01 9.666149e-01 (4 -> 13) < Excitation energies: 21 4.123079e-01 1.121956e+01 8.585620e-01 (4 -> 11) < Excitation energies: 22 4.336866e-01 1.180131e+01 -7.761903e-01 (3 -> 7) < Excitation energies: 23 4.391930e-01 1.195114e+01 7.675996e-01 (2 -> 7) < Excitation energies: 24 4.635287e-01 1.261336e+01 8.271781e-01 (3 -> 8) < Excitation energies: 25 4.691276e-01 1.276571e+01 7.570984e-01 (3 -> 9) < Excitation energies: 26 4.719771e-01 1.284325e+01 7.528882e-01 (2 -> 8) < Excitation energies: 27 4.755737e-01 1.294112e+01 8.428772e-01 (2 -> 9) < Excitation energies: 28 4.765293e-01 1.296713e+01 8.270167e-01 (3 -> 10) < Excitation energies: 29 4.811584e-01 1.309309e+01 6.628305e-01 (2 -> 10) < Excitation energies: 30 4.873710e-01 1.326215e+01 5.359614e-01 (3 -> 12) < Excitation energies: 31 4.887763e-01 1.330039e+01 7.907124e-01 (3 -> 11) < Excitation energies: 32 4.931929e-01 1.342057e+01 8.266346e-01 (2 -> 11) < Excitation energies: 33 4.949773e-01 1.346913e+01 -7.421190e-01 (2 -> 12) < Excitation energies: 34 5.032814e-01 1.369509e+01 7.212129e-01 (2 -> 13) < Excitation energies: 35 5.036362e-01 1.370475e+01 6.325931e-01 (3 -> 13) < Excitation energies: 36 7.092501e-01 1.929983e+01 9.176653e-01 (1 -> 7) < Excitation energies: 37 7.140425e-01 1.943024e+01 9.309595e-01 (1 -> 8) < Excitation energies: 38 7.171625e-01 1.951514e+01 9.464165e-01 (1 -> 9) < Excitation energies: 39 7.269518e-01 1.978152e+01 9.549076e-01 (1 -> 10) < Excitation energies: 40 7.439517e-01 2.024412e+01 9.833060e-01 (1 -> 12) < Excitation energies: 41 7.468243e-01 2.032229e+01 9.740880e-01 (1 -> 11) < Excitation energies: 42 7.477806e-01 2.034831e+01 9.753268e-01 (1 -> 13) < Excitation energies: 43 1.107620e+00 3.014010e+01 -7.758174e-01 (0 -> 7) < Excitation energies: 44 1.149002e+00 3.126619e+01 9.357488e-01 (0 -> 8) < Excitation energies: 45 1.152988e+00 3.137466e+01 9.467030e-01 (0 -> 9) < Excitation energies: 46 1.162340e+00 3.162912e+01 9.559957e-01 (0 -> 10) < Excitation energies: 47 1.171338e+00 3.187398e+01 8.386143e-01 (0 -> 11) < Excitation energies: 48 1.176325e+00 3.200968e+01 9.933806e-01 (0 -> 12) < Excitation energies: 49 1.181415e+00 3.214820e+01 9.928427e-01 (0 -> 13) > Excitation energies: 1 -5.296334e-02 -1.441217e+00 1.218119e-03 (6 -> 7) > Excitation energies: 2 -3.803349e-02 -1.034952e+00 2.841251e-02 (6 -> 7) > Excitation energies: 3 -1.777442e-02 -4.836704e-01 2.076866e-02 (6 -> 8) > Excitation energies: 4 2.737765e-02 7.449899e-01 9.724159e-01 (6 -> 7) > Excitation energies: 5 4.177760e-02 1.136836e+00 9.443567e-01 (6 -> 8) > Excitation energies: 6 4.285636e-02 1.166190e+00 9.445177e-01 (6 -> 9) > Excitation energies: 7 8.172117e-02 2.223764e+00 2.226271e-02 (6 -> 7) > Excitation energies: 8 8.459895e-02 2.302073e+00 9.600107e-02 (6 -> 7) > Excitation energies: 9 1.543620e-01 4.200438e+00 8.899333e-02 (6 -> 11) > Excitation energies: 10 1.907269e-01 5.189985e+00 3.825517e-02 (6 -> 8) > Excitation energies: 11 1.922984e-01 5.232748e+00 3.990911e-02 (6 -> 9) > Excitation energies: 12 2.037154e-01 5.543423e+00 1.610518e-01 (6 -> 10) > Excitation energies: 13 2.585634e-01 7.035925e+00 9.192826e-01 (5 -> 11) > Excitation energies: 14 2.778837e-01 7.561660e+00 5.386957e-02 (5 -> 11) > Excitation energies: 15 2.808552e-01 7.642520e+00 1.101065e-01 (5 -> 11) > Excitation energies: 16 2.986783e-01 8.127516e+00 3.519424e-01 (5 -> 12) > Excitation energies: 17 2.999874e-01 8.163138e+00 7.148250e-01 (5 -> 12) > Excitation energies: 18 3.007996e-01 8.185240e+00 -1.584006e-01 (5 -> 13) > Excitation energies: 19 3.010460e-01 8.191943e+00 4.742309e-01 (5 -> 12) > Excitation energies: 20 3.026504e-01 8.235602e+00 3.340654e-01 (5 -> 13) > Excitation energies: 21 3.031868e-01 8.250198e+00 6.150731e-01 (5 -> 13) > Excitation energies: 22 3.392407e-01 9.231283e+00 5.643775e-01 (6 -> 11) > Excitation energies: 23 3.491935e-01 9.502113e+00 9.269742e-01 (6 -> 12) > Excitation energies: 24 3.624496e-01 9.862835e+00 8.832116e-02 (5 -> 10) > Excitation energies: 25 3.682689e-01 1.002119e+01 8.811710e-01 (6 -> 13) > Excitation energies: 26 4.117588e-01 1.120462e+01 6.105740e-01 (6 -> 11) > Excitation energies: 27 4.885738e-01 1.329488e+01 2.639999e-01 (4 -> 11) > Excitation energies: 28 5.310790e-01 1.445151e+01 1.716217e-01 (4 -> 12) > Excitation energies: 29 5.482844e-01 1.491970e+01 8.413011e-02 (4 -> 11) > Excitation energies: 30 5.493919e-01 1.494983e+01 4.483698e-02 (4 -> 11) > Excitation energies: 31 5.599679e-01 1.523763e+01 9.228742e-01 (4 -> 11) > Excitation energies: 32 5.871574e-01 1.597749e+01 9.213105e-01 (4 -> 12) > Excitation energies: 33 6.042963e-01 1.644387e+01 9.248553e-01 (4 -> 13) > Excitation energies: 34 6.964970e-01 1.895280e+01 7.343762e-01 (3 -> 11) > Excitation energies: 35 7.018545e-01 1.909858e+01 7.332422e-01 (2 -> 11) > Excitation energies: 36 7.546459e-01 2.053512e+01 7.946517e-01 (3 -> 12) > Excitation energies: 37 7.581019e-01 2.062917e+01 7.937644e-01 (2 -> 12) > Excitation energies: 38 7.716721e-01 2.099844e+01 -7.291110e-01 (3 -> 13) > Excitation energies: 39 7.772748e-01 2.115089e+01 7.278066e-01 (2 -> 13) > Excitation energies: 40 8.678281e-01 2.361499e+01 9.339976e-01 (1 -> 11) > Excitation energies: 41 8.916479e-01 2.426317e+01 9.436854e-01 (1 -> 12) > Excitation energies: 42 9.106787e-01 2.478103e+01 9.221090e-01 (1 -> 13) > Excitation energies: 43 9.786064e-01 2.662945e+01 9.746703e-01 (0 -> 7) > Excitation energies: 44 1.008690e+00 2.744806e+01 9.933970e-01 (0 -> 8) > Excitation energies: 45 1.010312e+00 2.749220e+01 9.940625e-01 (0 -> 9) > Excitation energies: 46 1.044378e+00 2.841920e+01 9.849805e-01 (0 -> 10) > Excitation energies: 47 1.381684e+00 3.759784e+01 9.849846e-01 (0 -> 11) > Excitation energies: 48 1.426962e+00 3.882991e+01 9.786820e-01 (0 -> 12) > Excitation energies: 49 1.445435e+00 3.933261e+01 9.771375e-01 (0 -> 13) < Total dipole moment: 0 -1.752533e-02 -3.266335e-02 -1.361729e-02 3.949003e-02 -4.454495e-02 -8.302197e-02 -3.461171e-02 1.003737e-01 < Total dipole moment: 1 -2.479440e-02 -8.182268e-02 -1.655925e-02 8.708572e-02 -6.302108e-02 -2.079726e-01 -4.208943e-02 2.213499e-01 < Total dipole moment: 2 -3.877291e-02 -3.841954e-02 -3.552311e-02 6.512519e-02 -9.855091e-02 -9.765275e-02 -9.029075e-02 1.655318e-01 < Total dipole moment: 3 -9.125542e-02 -5.137085e-02 -4.022639e-02 1.121815e-01 -2.319482e-01 -1.305717e-01 -1.022453e-01 2.851369e-01 < Total dipole moment: 4 1.041996e-01 8.502880e-02 2.359739e-02 1.365441e-01 2.648490e-01 2.161217e-01 5.997859e-02 3.470606e-01 < Total dipole moment: 5 6.128432e-02 4.033709e-02 9.202213e-03 7.394275e-02 1.557692e-01 1.025267e-01 2.338970e-02 1.879438e-01 < Total dipole moment: 6 1.577666e-02 2.962329e-02 5.739931e-03 3.404980e-02 4.010028e-02 7.529490e-02 1.458945e-02 8.654598e-02 < Total dipole moment: 7 -1.877229e-02 -1.125935e-01 -9.669096e-03 1.145565e-01 -4.771442e-02 -2.861841e-01 -2.457640e-02 2.911735e-01 < Total dipole moment: 8 -1.018868e-01 -6.561426e-02 -5.443251e-02 1.328498e-01 -2.589706e-01 -1.667749e-01 -1.383537e-01 3.376705e-01 < Total dipole moment: 9 1.870963e-02 -1.613975e-02 -4.867478e-03 2.518400e-02 4.755513e-02 -4.102315e-02 -1.237190e-02 6.401135e-02 < Total dipole moment: 10 -3.566049e-02 -3.169890e-02 -5.684882e-03 4.805006e-02 -9.063994e-02 -8.057059e-02 -1.444953e-02 1.221311e-01 < Total dipole moment: 11 -4.598670e-02 -1.013249e-01 -1.989538e-02 1.130369e-01 -1.168866e-01 -2.575424e-01 -5.056902e-02 2.873113e-01 < Total dipole moment: 12 -2.256181e-02 -8.365146e-02 -1.784709e-02 8.845971e-02 -5.734640e-02 -2.126208e-01 -4.536278e-02 2.248422e-01 < Total dipole moment: 13 1.789515e-02 -2.106293e-02 -2.125684e-03 2.772006e-02 4.548493e-02 -5.353665e-02 -5.402950e-03 7.045739e-02 < Total dipole moment: 14 4.503721e-02 1.919966e-02 8.376533e-03 4.967034e-02 1.144732e-01 4.880067e-02 2.129103e-02 1.262494e-01 < Total dipole moment: 15 4.700814e-02 8.149854e-03 7.117116e-03 4.823732e-02 1.194828e-01 2.071487e-02 1.808991e-02 1.226071e-01 < Total dipole moment: 16 -6.412095e-02 -5.463150e-02 -5.516522e-02 1.006941e-01 -1.629792e-01 -1.388595e-01 -1.402160e-01 2.559389e-01 < Total dipole moment: 17 -5.665083e-02 -1.850481e-01 -7.207541e-03 1.936597e-01 -1.439921e-01 -4.703454e-01 -1.831975e-02 4.922338e-01 < Total dipole moment: 18 9.630268e-02 1.121599e-01 2.132680e-02 1.493616e-01 2.447770e-01 2.850820e-01 5.420732e-02 3.796393e-01 < Total dipole moment: 19 3.090334e-02 -2.606106e-02 -1.070719e-02 4.181912e-02 7.854847e-02 -6.624061e-02 -2.721496e-02 1.062936e-01 < Total dipole moment: 20 -3.161216e-02 -2.757692e-02 -1.561195e-02 4.476102e-02 -8.035012e-02 -7.009356e-02 -3.968163e-02 1.137712e-01 < Total dipole moment: 21 -4.538873e-02 -5.105733e-02 -2.241449e-02 7.189851e-02 -1.153667e-01 -1.297748e-01 -5.697197e-02 1.827478e-01 < Total dipole moment: 22 -1.367753e-01 -6.855038e-02 -3.629781e-02 1.572392e-01 -3.476482e-01 -1.742377e-01 -9.225985e-02 3.996623e-01 < Total dipole moment: 23 -8.020058e-02 -3.567145e-02 -5.074299e-02 1.013876e-01 -2.038496e-01 -9.066781e-02 -1.289758e-01 2.577015e-01 < Total dipole moment: 24 -8.596502e-02 -5.946453e-02 -3.675044e-02 1.107999e-01 -2.185013e-01 -1.511438e-01 -9.341033e-02 2.816252e-01 < Total dipole moment: 25 -7.582201e-02 -1.364081e-01 -9.407901e-03 1.563479e-01 -1.927204e-01 -3.467150e-01 -2.391250e-02 3.973968e-01 < Total dipole moment: 26 -6.077699e-02 -6.722211e-02 -3.836748e-02 9.841097e-02 -1.544797e-01 -1.708616e-01 -9.752041e-02 2.501358e-01 < Total dipole moment: 27 -5.179214e-02 -1.444001e-01 -1.110448e-02 1.538087e-01 -1.316425e-01 -3.670284e-01 -2.822477e-02 3.909427e-01 < Total dipole moment: 28 3.551069e-02 6.729557e-02 2.433609e-02 7.988710e-02 9.025919e-02 1.710483e-01 6.185619e-02 2.030528e-01 < Total dipole moment: 29 3.961408e-02 5.512639e-02 5.276097e-03 6.808841e-02 1.006890e-01 1.401173e-01 1.341050e-02 1.730635e-01 < Total dipole moment: 30 8.182709e-03 1.904658e-02 -1.588521e-04 2.073051e-02 2.079838e-02 4.841158e-02 -4.037619e-04 5.269171e-02 < Total dipole moment: 31 -6.887711e-02 -3.268746e-02 -8.085668e-03 7.666749e-02 -1.750682e-01 -8.308325e-02 -2.055172e-02 1.948694e-01 < Total dipole moment: 32 -2.990535e-02 -5.450018e-03 -2.322829e-02 3.825684e-02 -7.601182e-02 -1.385257e-02 -5.904043e-02 9.723921e-02 < Total dipole moment: 33 -1.367199e-02 -2.121564e-02 -1.104499e-02 2.755029e-02 -3.475073e-02 -5.392480e-02 -2.807357e-02 7.002587e-02 < Total dipole moment: 34 -2.254581e-02 -1.299851e-02 -1.063104e-02 2.811216e-02 -5.730574e-02 -3.303892e-02 -2.702140e-02 7.145401e-02 < Total dipole moment: 35 -2.371551e-02 -1.590900e-02 -7.697112e-03 2.957647e-02 -6.027883e-02 -4.043666e-02 -1.956411e-02 7.517589e-02 < Total dipole moment: 36 -8.060635e-02 -6.322037e-02 -5.629492e-02 1.168902e-01 -2.048810e-01 -1.606902e-01 -1.430875e-01 2.971053e-01 < Total dipole moment: 37 -3.967561e-02 -5.094661e-02 -5.459412e-02 8.455903e-02 -1.008454e-01 -1.294934e-01 -1.387644e-01 2.149277e-01 < Total dipole moment: 38 -2.200089e-02 -1.944798e-01 6.509945e-04 1.957214e-01 -5.592069e-02 -4.943184e-01 1.654663e-03 4.974742e-01 < Total dipole moment: 39 1.355055e-01 1.280302e-01 2.847433e-02 1.885849e-01 3.444207e-01 3.254205e-01 7.237454e-02 4.793351e-01 < Total dipole moment: 40 6.052229e-02 -2.435661e-02 -6.970145e-03 6.561078e-02 1.538323e-01 -6.190833e-02 -1.771635e-02 1.667660e-01 < Total dipole moment: 41 -1.174699e-03 -3.523056e-02 -1.081138e-02 3.687083e-02 -2.985788e-03 -8.954716e-02 -2.747980e-02 9.371632e-02 < Total dipole moment: 42 -1.292377e-03 -2.701775e-02 -1.074379e-02 2.910426e-02 -3.284895e-03 -6.867228e-02 -2.730799e-02 7.397567e-02 < Total dipole moment: 43 -1.150412e-01 -8.546274e-02 -5.638060e-02 1.540036e-01 -2.924056e-01 -2.172247e-01 -1.433052e-01 3.914383e-01 < Total dipole moment: 44 -9.474060e-02 -7.684827e-02 -6.750300e-02 1.394206e-01 -2.408066e-01 -1.953289e-01 -1.715756e-01 3.543718e-01 < Total dipole moment: 45 -7.295187e-02 -2.175105e-01 -1.066957e-02 2.296663e-01 -1.854252e-01 -5.528566e-01 -2.711934e-02 5.837537e-01 < Total dipole moment: 46 8.232812e-02 9.951518e-02 1.687958e-02 1.302540e-01 2.092573e-01 2.529424e-01 4.290361e-02 3.310728e-01 < Total dipole moment: 47 -7.832660e-02 -6.834758e-02 -3.633069e-02 1.101198e-01 -1.990864e-01 -1.737223e-01 -9.234341e-02 2.798966e-01 < Total dipole moment: 48 7.888108e-03 -5.054771e-02 -1.871020e-02 5.447353e-02 2.004958e-02 -1.284795e-01 -4.755659e-02 1.384579e-01 < Total dipole moment: 49 -5.476525e-02 -5.064068e-02 -2.308271e-02 7.808023e-02 -1.391994e-01 -1.287158e-01 -5.867040e-02 1.984602e-01 > Total dipole moment: 0 6.578201e+00 -1.645469e-01 -1.818947e-02 6.580284e+00 1.672012e+01 -4.182365e-01 -4.623303e-02 1.672542e+01 > Total dipole moment: 1 6.578203e+00 -1.645469e-01 -1.818946e-02 6.580286e+00 1.672013e+01 -4.182366e-01 -4.623301e-02 1.672542e+01 > Total dipole moment: 2 6.579005e+00 -1.645503e-01 -1.818448e-02 6.581087e+00 1.672216e+01 -4.182452e-01 -4.622035e-02 1.672746e+01 > Total dipole moment: 3 6.578772e+00 -1.645610e-01 -1.819327e-02 6.580855e+00 1.672157e+01 -4.182725e-01 -4.624268e-02 1.672687e+01 > Total dipole moment: 4 7.515065e+00 -1.684385e-01 -1.231418e-02 7.516962e+00 1.910139e+01 -4.281280e-01 -3.129953e-02 1.910622e+01 > Total dipole moment: 5 7.682049e+00 -1.968252e-01 -2.735808e-02 7.684618e+00 1.952582e+01 -5.002798e-01 -6.953732e-02 1.953236e+01 > Total dipole moment: 6 7.678359e+00 -2.013037e-01 -2.055541e-02 7.681025e+00 1.951645e+01 -5.116632e-01 -5.224665e-02 1.952322e+01 > Total dipole moment: 7 6.578724e+00 -1.645675e-01 -1.818873e-02 6.580807e+00 1.672145e+01 -4.182889e-01 -4.623116e-02 1.672675e+01 > Total dipole moment: 8 6.588458e+00 -1.649083e-01 -1.815071e-02 6.590547e+00 1.674619e+01 -4.191551e-01 -4.613451e-02 1.675150e+01 > Total dipole moment: 9 6.574122e+00 -1.678358e-01 -1.844442e-02 6.576290e+00 1.670975e+01 -4.265962e-01 -4.688106e-02 1.671527e+01 > Total dipole moment: 10 6.580192e+00 -1.646076e-01 -1.820695e-02 6.582276e+00 1.672518e+01 -4.183909e-01 -4.627747e-02 1.673048e+01 > Total dipole moment: 11 6.580460e+00 -1.646166e-01 -1.819199e-02 6.582544e+00 1.672586e+01 -4.184137e-01 -4.623945e-02 1.673116e+01 > Total dipole moment: 12 6.549985e+00 -1.717754e-01 -1.937394e-02 6.552266e+00 1.664841e+01 -4.366097e-01 -4.924364e-02 1.665420e+01 > Total dipole moment: 13 6.484754e+00 -5.520564e-01 -4.255108e-02 6.508350e+00 1.648260e+01 -1.403188e+00 -1.081541e-01 1.654258e+01 > Total dipole moment: 14 6.578230e+00 -1.658204e-01 -1.827033e-02 6.580345e+00 1.672020e+01 -4.214734e-01 -4.643856e-02 1.672557e+01 > Total dipole moment: 15 6.579822e+00 -1.670180e-01 -1.850912e-02 6.581967e+00 1.672424e+01 -4.245174e-01 -4.704550e-02 1.672970e+01 > Total dipole moment: 16 6.609957e+00 -2.298050e-01 -1.673939e-02 6.613971e+00 1.680084e+01 -5.841060e-01 -4.254729e-02 1.681104e+01 > Total dipole moment: 17 6.698903e+00 -4.467752e-01 -1.205912e-02 6.713796e+00 1.702692e+01 -1.135590e+00 -3.065122e-02 1.706477e+01 > Total dipole moment: 18 6.582677e+00 -1.529607e-01 -1.808563e-02 6.584479e+00 1.673150e+01 -3.887875e-01 -4.596910e-02 1.673608e+01 > Total dipole moment: 19 6.624654e+00 -2.796519e-01 -1.573833e-02 6.630573e+00 1.683819e+01 -7.108042e-01 -4.000286e-02 1.685324e+01 > Total dipole moment: 20 6.555950e+00 -8.141039e-02 -1.942869e-02 6.556485e+00 1.666357e+01 -2.069246e-01 -4.938280e-02 1.666492e+01 > Total dipole moment: 21 6.437675e+00 1.443970e-01 -2.502410e-02 6.439343e+00 1.636294e+01 3.670206e-01 -6.360494e-02 1.636718e+01 > Total dipole moment: 22 6.376330e+00 -2.157890e-01 -2.853334e-02 6.380044e+00 1.620702e+01 -5.484811e-01 -7.252452e-02 1.621646e+01 > Total dipole moment: 23 6.332602e+00 -6.794505e-01 -1.073494e-02 6.368957e+00 1.609587e+01 -1.726991e+00 -2.728550e-02 1.618828e+01 > Total dipole moment: 24 6.573280e+00 -1.649938e-01 -1.852614e-02 6.575376e+00 1.670761e+01 -4.193725e-01 -4.708877e-02 1.671294e+01 > Total dipole moment: 25 6.239057e+00 7.782967e-01 -1.712717e-02 6.287438e+00 1.585811e+01 1.978233e+00 -4.353293e-02 1.598108e+01 > Total dipole moment: 26 6.113904e+00 -2.242258e-01 -3.620522e-02 6.118122e+00 1.554000e+01 -5.699253e-01 -9.202450e-02 1.555072e+01 > Total dipole moment: 27 6.491567e+00 -2.011298e-01 -2.075161e-02 6.494715e+00 1.649992e+01 -5.112210e-01 -5.274535e-02 1.650792e+01 > Total dipole moment: 28 6.513034e+00 -1.923408e-01 -1.888181e-02 6.515901e+00 1.655449e+01 -4.888815e-01 -4.799279e-02 1.656177e+01 > Total dipole moment: 29 6.569714e+00 -1.683781e-01 -1.842154e-02 6.571898e+00 1.669855e+01 -4.279746e-01 -4.682289e-02 1.670410e+01 > Total dipole moment: 30 6.573478e+00 -1.664017e-01 -1.832177e-02 6.575609e+00 1.670812e+01 -4.229509e-01 -4.656929e-02 1.671354e+01 > Total dipole moment: 31 5.543120e+00 -5.473153e-01 -4.458300e-02 5.570253e+00 1.408921e+01 -1.391137e+00 -1.133187e-01 1.415817e+01 > Total dipole moment: 32 5.878848e+00 -6.364639e-01 -9.341554e-03 5.913208e+00 1.494255e+01 -1.617730e+00 -2.374387e-02 1.502988e+01 > Total dipole moment: 33 5.720793e+00 7.597013e-01 -1.569805e-02 5.771037e+00 1.454081e+01 1.930968e+00 -3.990046e-02 1.466852e+01 > Total dipole moment: 34 5.221447e+00 -6.302310e-01 -4.741807e-02 5.259558e+00 1.327160e+01 -1.601888e+00 -1.205247e-01 1.336847e+01 > Total dipole moment: 35 5.228985e+00 -6.305490e-01 -4.717980e-02 5.267078e+00 1.329076e+01 -1.602696e+00 -1.199191e-01 1.338758e+01 > Total dipole moment: 36 5.614339e+00 -6.646509e-01 -7.122442e-03 5.653549e+00 1.427023e+01 -1.689374e+00 -1.810344e-02 1.436989e+01 > Total dipole moment: 37 5.621765e+00 -6.670393e-01 -6.097434e-03 5.661203e+00 1.428911e+01 -1.695445e+00 -1.549813e-02 1.438935e+01 > Total dipole moment: 38 5.470257e+00 8.640931e-01 -1.304139e-02 5.538099e+00 1.390401e+01 2.196306e+00 -3.314793e-02 1.407645e+01 > Total dipole moment: 39 5.479058e+00 8.643670e-01 -1.280765e-02 5.546834e+00 1.392638e+01 2.197002e+00 -3.255381e-02 1.409865e+01 > Total dipole moment: 40 5.926872e+00 -5.818640e-01 -4.439164e-02 5.955530e+00 1.506461e+01 -1.478951e+00 -1.128323e-01 1.513745e+01 > Total dipole moment: 41 6.233730e+00 -6.587105e-01 -7.426256e-03 6.268440e+00 1.584456e+01 -1.674275e+00 -1.887566e-02 1.593279e+01 > Total dipole moment: 42 6.099773e+00 7.500414e-01 -1.466312e-02 6.145730e+00 1.550408e+01 1.906415e+00 -3.726993e-02 1.562089e+01 > Total dipole moment: 43 7.152893e+00 -1.633942e-01 -9.421811e-03 7.154765e+00 1.818084e+01 -4.153067e-01 -2.394786e-02 1.818560e+01 > Total dipole moment: 44 7.311820e+00 -1.826880e-01 -2.435714e-02 7.314142e+00 1.858480e+01 -4.643466e-01 -6.190970e-02 1.859070e+01 > Total dipole moment: 45 7.313773e+00 -1.883132e-01 -1.584831e-02 7.316214e+00 1.858976e+01 -4.786445e-01 -4.028240e-02 1.859596e+01 > Total dipole moment: 46 5.179861e+00 -3.322471e-01 -6.089000e-02 5.190863e+00 1.316590e+01 -8.444881e-01 -1.547670e-01 1.319386e+01 > Total dipole moment: 47 5.576244e+00 -6.378702e-01 -4.756279e-02 5.612810e+00 1.417340e+01 -1.621305e+00 -1.208926e-01 1.426634e+01 > Total dipole moment: 48 5.967747e+00 -6.772609e-01 -6.929240e-03 6.006058e+00 1.516850e+01 -1.721426e+00 -1.761238e-02 1.526588e+01 > Total dipole moment: 49 5.826227e+00 8.513379e-01 -1.336231e-02 5.888113e+00 1.480879e+01 2.163886e+00 -3.396361e-02 1.496609e+01 < Electronic dipole moment: 0 1.014817e-02 -2.135974e-02 5.129543e-04 2.365348e-02 2.579408e-02 -5.429107e-02 1.303800e-03 6.012116e-02 < Electronic dipole moment: 1 2.879105e-03 -7.051908e-02 -2.429004e-03 7.061961e-02 7.317955e-03 -1.792416e-01 -6.173915e-03 1.794972e-01 < Electronic dipole moment: 2 -1.109941e-02 -2.711593e-02 -2.139286e-02 3.627844e-02 -2.821188e-02 -6.892184e-02 -5.437524e-02 9.221061e-02 < Electronic dipole moment: 3 -6.358192e-02 -4.006724e-02 -2.609615e-02 7.955535e-02 -1.616091e-01 -1.018408e-01 -6.632980e-02 2.022096e-01 < Electronic dipole moment: 4 1.318731e-01 9.633240e-02 3.772763e-02 1.676121e-01 3.351881e-01 2.448526e-01 9.589410e-02 4.260276e-01 < Electronic dipole moment: 5 8.895782e-02 5.164070e-02 2.333246e-02 1.054735e-01 2.261083e-01 1.312576e-01 5.930521e-02 2.680870e-01 < Electronic dipole moment: 6 4.345016e-02 4.092689e-02 1.987018e-02 6.291066e-02 1.104393e-01 1.040258e-01 5.050496e-02 1.599030e-01 < Electronic dipole moment: 7 8.901207e-03 -1.012899e-01 4.461150e-03 1.017781e-01 2.262462e-02 -2.574532e-01 1.133911e-02 2.586941e-01 < Electronic dipole moment: 8 -7.421334e-02 -5.431066e-02 -4.030226e-02 1.004069e-01 -1.886315e-01 -1.380439e-01 -1.024381e-01 2.552089e-01 < Electronic dipole moment: 9 4.638312e-02 -4.836140e-03 9.262769e-03 4.754557e-02 1.178942e-01 -1.229224e-02 2.354361e-02 1.208488e-01 < Electronic dipole moment: 10 -7.986989e-03 -2.039530e-02 8.445364e-03 2.347519e-02 -2.030090e-02 -5.183969e-02 2.146598e-02 5.966798e-02 < Electronic dipole moment: 11 -1.831320e-02 -9.002133e-02 -5.765132e-03 9.204592e-02 -4.654752e-02 -2.288115e-01 -1.465351e-02 2.339574e-01 < Electronic dipole moment: 12 5.111693e-03 -7.234786e-02 -3.716839e-03 7.262339e-02 1.299263e-02 -1.838899e-01 -9.447264e-03 1.845903e-01 < Electronic dipole moment: 13 4.556865e-02 -9.759328e-03 1.200456e-02 4.812334e-02 1.158240e-01 -2.480574e-02 3.051256e-02 1.223173e-01 < Electronic dipole moment: 14 7.271071e-02 3.050326e-02 2.250678e-02 8.199909e-02 1.848122e-01 7.753158e-02 5.720654e-02 2.084209e-01 < Electronic dipole moment: 15 7.468164e-02 1.945346e-02 2.124736e-02 8.004520e-02 1.898218e-01 4.944577e-02 5.400542e-02 2.034547e-01 < Electronic dipole moment: 16 -3.644745e-02 -4.332790e-02 -4.103497e-02 6.992562e-02 -9.264021e-02 -1.101286e-01 -1.043005e-01 1.777332e-01 < Electronic dipole moment: 17 -2.897733e-02 -1.737445e-01 6.922706e-03 1.762803e-01 -7.365304e-02 -4.416145e-01 1.759577e-02 4.480600e-01 < Electronic dipole moment: 18 1.239762e-01 1.234635e-01 3.545704e-02 1.785232e-01 3.151161e-01 3.138129e-01 9.012284e-02 4.537607e-01 < Electronic dipole moment: 19 5.857684e-02 -1.475745e-02 3.423061e-03 6.050410e-02 1.488875e-01 -3.750970e-02 8.700555e-03 1.537861e-01 < Electronic dipole moment: 20 -3.938664e-03 -1.627332e-02 -1.481706e-03 1.680861e-02 -1.001109e-02 -4.136265e-02 -3.766122e-03 4.272323e-02 < Electronic dipole moment: 21 -1.771523e-02 -3.975372e-02 -8.284246e-03 4.430368e-02 -4.502762e-02 -1.010439e-01 -2.105646e-02 1.126087e-01 < Electronic dipole moment: 22 -1.091018e-01 -5.724678e-02 -2.216756e-02 1.251870e-01 -2.773091e-01 -1.455068e-01 -5.634434e-02 3.181938e-01 < Electronic dipole moment: 23 -5.252708e-02 -2.436785e-02 -3.661274e-02 6.850824e-02 -1.335105e-01 -6.193690e-02 -9.306033e-02 1.741306e-01 < Electronic dipole moment: 24 -5.829152e-02 -4.816093e-02 -2.262020e-02 7.892433e-02 -1.481623e-01 -1.224129e-01 -5.749482e-02 2.006057e-01 < Electronic dipole moment: 25 -4.814851e-02 -1.251045e-01 4.722345e-03 1.341332e-01 -1.223813e-01 -3.179840e-01 1.200301e-02 3.409327e-01 < Electronic dipole moment: 26 -3.310349e-02 -5.591851e-02 -2.423723e-02 6.935534e-02 -8.414069e-02 -1.421307e-01 -6.160490e-02 1.762837e-01 < Electronic dipole moment: 27 -2.411864e-02 -1.330964e-01 3.025769e-03 1.352979e-01 -6.130349e-02 -3.382975e-01 7.690738e-03 3.438931e-01 < Electronic dipole moment: 28 6.318419e-02 7.859918e-02 3.846634e-02 1.079339e-01 1.605982e-01 1.997792e-01 9.777170e-02 2.743407e-01 < Electronic dipole moment: 29 6.728758e-02 6.643000e-02 1.940634e-02 9.652548e-02 1.710280e-01 1.688482e-01 4.932601e-02 2.453434e-01 < Electronic dipole moment: 30 3.585621e-02 3.035018e-02 1.397139e-02 4.901021e-02 9.113741e-02 7.714248e-02 3.551175e-02 1.245716e-01 < Electronic dipole moment: 31 -4.120361e-02 -2.138385e-02 6.044578e-03 4.681392e-02 -1.047292e-01 -5.435234e-02 1.536379e-02 1.189892e-01 < Electronic dipole moment: 32 -2.231846e-03 5.853588e-03 -9.098042e-03 1.104627e-02 -5.672788e-03 1.487834e-02 -2.312492e-02 2.807681e-02 < Electronic dipole moment: 33 1.400151e-02 -9.912038e-03 3.085255e-03 1.743014e-02 3.558831e-02 -2.519389e-02 7.841937e-03 4.430300e-02 < Electronic dipole moment: 34 5.127691e-03 -1.694905e-03 3.499210e-03 6.435090e-03 1.303329e-02 -4.308019e-03 8.894107e-03 1.635637e-02 < Electronic dipole moment: 35 3.957989e-03 -4.605396e-03 6.433135e-03 8.846500e-03 1.006021e-02 -1.170575e-02 1.635140e-02 2.248557e-02 < Electronic dipole moment: 36 -5.293285e-02 -5.191676e-02 -4.216468e-02 8.529418e-02 -1.345419e-01 -1.319593e-01 -1.071719e-01 2.167962e-01 < Electronic dipole moment: 37 -1.200211e-02 -3.964301e-02 -4.046387e-02 5.790461e-02 -3.050633e-02 -1.007625e-01 -1.028489e-01 1.471789e-01 < Electronic dipole moment: 38 5.672612e-03 -1.831762e-01 1.478124e-02 1.838591e-01 1.441834e-02 -4.655875e-01 3.757017e-02 4.673234e-01 < Electronic dipole moment: 39 1.631790e-01 1.393338e-01 4.260457e-02 2.187612e-01 4.147597e-01 3.541514e-01 1.082900e-01 5.560356e-01 < Electronic dipole moment: 40 8.819579e-02 -1.305300e-02 7.160101e-03 8.944353e-02 2.241714e-01 -3.317743e-02 1.819917e-02 2.273428e-01 < Electronic dipole moment: 41 2.649880e-02 -2.392695e-02 3.318863e-03 3.585666e-02 6.735325e-02 -6.081625e-02 8.435710e-03 9.113856e-02 < Electronic dipole moment: 42 2.638112e-02 -1.571414e-02 3.386460e-03 3.089282e-02 6.705414e-02 -3.994138e-02 8.607525e-03 7.852172e-02 < Electronic dipole moment: 43 -8.736767e-02 -7.415913e-02 -4.225035e-02 1.221384e-01 -2.220665e-01 -1.884938e-01 -1.073897e-01 3.104448e-01 < Electronic dipole moment: 44 -6.706710e-02 -6.554466e-02 -5.337276e-02 1.079016e-01 -1.704676e-01 -1.665980e-01 -1.356600e-01 2.742585e-01 < Electronic dipole moment: 45 -4.527837e-02 -2.062069e-01 3.460677e-03 2.111478e-01 -1.150862e-01 -5.241257e-01 8.796166e-03 5.366842e-01 < Electronic dipole moment: 46 1.100016e-01 1.108188e-01 3.100982e-02 1.591941e-01 2.795963e-01 2.816733e-01 7.881912e-02 4.046312e-01 < Electronic dipole moment: 47 -5.065310e-02 -5.704398e-02 -2.220044e-02 7.945195e-02 -1.287474e-01 -1.449914e-01 -5.642790e-02 2.019467e-01 < Electronic dipole moment: 48 3.556161e-02 -3.924411e-02 -4.579952e-03 5.315735e-02 9.038861e-02 -9.974860e-02 -1.164108e-02 1.351125e-01 < Electronic dipole moment: 49 -2.709175e-02 -3.933708e-02 -8.952460e-03 4.859542e-02 -6.886038e-02 -9.998490e-02 -2.275489e-02 1.235173e-01 > Electronic dipole moment: 0 6.606618e+00 -1.531453e-01 -4.050993e-03 6.608394e+00 1.679235e+01 -3.892566e-01 -1.029660e-02 1.679687e+01 > Electronic dipole moment: 1 6.606620e+00 -1.531453e-01 -4.050984e-03 6.608396e+00 1.679236e+01 -3.892566e-01 -1.029658e-02 1.679687e+01 > Electronic dipole moment: 2 6.607421e+00 -1.531487e-01 -4.046002e-03 6.609197e+00 1.679439e+01 -3.892652e-01 -1.028391e-02 1.679891e+01 > Electronic dipole moment: 3 6.607189e+00 -1.531594e-01 -4.054788e-03 6.608965e+00 1.679380e+01 -3.892925e-01 -1.030625e-02 1.679832e+01 > Electronic dipole moment: 4 7.543482e+00 -1.570369e-01 1.824298e-03 7.545116e+00 1.917362e+01 -3.991480e-01 4.636903e-03 1.917778e+01 > Electronic dipole moment: 5 7.710465e+00 -1.854236e-01 -1.321960e-02 7.712706e+00 1.959805e+01 -4.712998e-01 -3.360088e-02 1.960375e+01 > Electronic dipole moment: 6 7.706776e+00 -1.899021e-01 -6.416929e-03 7.709118e+00 1.958868e+01 -4.826832e-01 -1.631021e-02 1.959463e+01 > Electronic dipole moment: 7 6.607141e+00 -1.531659e-01 -4.050254e-03 6.608917e+00 1.679368e+01 -3.893089e-01 -1.029472e-02 1.679820e+01 > Electronic dipole moment: 8 6.616875e+00 -1.535067e-01 -4.012232e-03 6.618657e+00 1.681842e+01 -3.901752e-01 -1.019808e-02 1.682295e+01 > Electronic dipole moment: 9 6.602539e+00 -1.564342e-01 -4.305946e-03 6.604393e+00 1.678198e+01 -3.976162e-01 -1.094463e-02 1.678670e+01 > Electronic dipole moment: 10 6.608609e+00 -1.532060e-01 -4.068475e-03 6.610386e+00 1.679741e+01 -3.894109e-01 -1.034103e-02 1.680193e+01 > Electronic dipole moment: 11 6.608877e+00 -1.532150e-01 -4.053515e-03 6.610654e+00 1.679809e+01 -3.894337e-01 -1.030301e-02 1.680261e+01 > Electronic dipole moment: 12 6.578402e+00 -1.603738e-01 -5.235458e-03 6.580359e+00 1.672063e+01 -4.076297e-01 -1.330721e-02 1.672561e+01 > Electronic dipole moment: 13 6.513171e+00 -5.406548e-01 -2.841260e-02 6.535634e+00 1.655483e+01 -1.374208e+00 -7.221764e-02 1.661193e+01 > Electronic dipole moment: 14 6.606647e+00 -1.544188e-01 -4.131854e-03 6.608453e+00 1.679243e+01 -3.924934e-01 -1.050213e-02 1.679701e+01 > Electronic dipole moment: 15 6.608239e+00 -1.556164e-01 -4.370641e-03 6.610072e+00 1.679647e+01 -3.955375e-01 -1.110906e-02 1.680113e+01 > Electronic dipole moment: 16 6.638374e+00 -2.184034e-01 -2.600909e-03 6.641966e+00 1.687307e+01 -5.551261e-01 -6.610852e-03 1.688220e+01 > Electronic dipole moment: 17 6.727320e+00 -4.353736e-01 2.079362e-03 6.741394e+00 1.709915e+01 -1.106610e+00 5.285211e-03 1.713492e+01 > Electronic dipole moment: 18 6.611094e+00 -1.415591e-01 -3.947155e-03 6.612611e+00 1.680373e+01 -3.598075e-01 -1.003267e-02 1.680758e+01 > Electronic dipole moment: 19 6.653071e+00 -2.682503e-01 -1.599853e-03 6.658477e+00 1.691042e+01 -6.818243e-01 -4.066421e-03 1.692416e+01 > Electronic dipole moment: 20 6.584367e+00 -7.000879e-02 -5.290207e-03 6.584741e+00 1.673580e+01 -1.779446e-01 -1.344637e-02 1.673675e+01 > Electronic dipole moment: 21 6.466092e+00 1.557986e-01 -1.088562e-02 6.467978e+00 1.643517e+01 3.960005e-01 -2.766850e-02 1.643996e+01 > Electronic dipole moment: 22 6.404747e+00 -2.043874e-01 -1.439486e-02 6.408024e+00 1.627925e+01 -5.195011e-01 -3.658809e-02 1.628757e+01 > Electronic dipole moment: 23 6.361019e+00 -6.680489e-01 3.403539e-03 6.396004e+00 1.616810e+01 -1.698011e+00 8.650935e-03 1.625702e+01 > Electronic dipole moment: 24 6.601697e+00 -1.535922e-01 -4.387665e-03 6.603484e+00 1.677984e+01 -3.903925e-01 -1.115233e-02 1.678439e+01 > Electronic dipole moment: 25 6.267474e+00 7.896983e-01 -2.988691e-03 6.317030e+00 1.593033e+01 2.007213e+00 -7.596495e-03 1.605629e+01 > Electronic dipole moment: 26 6.142321e+00 -2.128242e-01 -2.206674e-02 6.146047e+00 1.561223e+01 -5.409453e-01 -5.608806e-02 1.562170e+01 > Electronic dipole moment: 27 6.519984e+00 -1.897282e-01 -6.613136e-03 6.522747e+00 1.657215e+01 -4.822410e-01 -1.680892e-02 1.657917e+01 > Electronic dipole moment: 28 6.541451e+00 -1.809392e-01 -4.743335e-03 6.543955e+00 1.662671e+01 -4.599016e-01 -1.205636e-02 1.663308e+01 > Electronic dipole moment: 29 6.598131e+00 -1.569765e-01 -4.283061e-03 6.600000e+00 1.677078e+01 -3.989946e-01 -1.088646e-02 1.677553e+01 > Electronic dipole moment: 30 6.601895e+00 -1.550001e-01 -4.183287e-03 6.603716e+00 1.678035e+01 -3.939710e-01 -1.063286e-02 1.678497e+01 > Electronic dipole moment: 31 5.571537e+00 -5.359137e-01 -3.044452e-02 5.597334e+00 1.416144e+01 -1.362157e+00 -7.738226e-02 1.422701e+01 > Electronic dipole moment: 32 5.907265e+00 -6.250623e-01 4.796925e-03 5.940245e+00 1.501477e+01 -1.588750e+00 1.219257e-02 1.509860e+01 > Electronic dipole moment: 33 5.749210e+00 7.711029e-01 -1.559567e-03 5.800691e+00 1.461304e+01 1.959948e+00 -3.964024e-03 1.474389e+01 > Electronic dipole moment: 34 5.249864e+00 -6.188294e-01 -3.327959e-02 5.286315e+00 1.334383e+01 -1.572908e+00 -8.458830e-02 1.343648e+01 > Electronic dipole moment: 35 5.257402e+00 -6.191474e-01 -3.304132e-02 5.293837e+00 1.336299e+01 -1.573716e+00 -8.398268e-02 1.345560e+01 > Electronic dipole moment: 36 5.642756e+00 -6.532493e-01 7.016037e-03 5.680447e+00 1.434246e+01 -1.660394e+00 1.783299e-02 1.443826e+01 > Electronic dipole moment: 37 5.650182e+00 -6.556377e-01 8.041045e-03 5.688100e+00 1.436133e+01 -1.666465e+00 2.043830e-02 1.445771e+01 > Electronic dipole moment: 38 5.498674e+00 8.754947e-01 1.097084e-03 5.567935e+00 1.397624e+01 2.225286e+00 2.788510e-03 1.415228e+01 > Electronic dipole moment: 39 5.507475e+00 8.757686e-01 1.330829e-03 5.576670e+00 1.399861e+01 2.225982e+00 3.382629e-03 1.417448e+01 > Electronic dipole moment: 40 5.955288e+00 -5.704624e-01 -3.025316e-02 5.982625e+00 1.513684e+01 -1.449971e+00 -7.689587e-02 1.520632e+01 > Electronic dipole moment: 41 6.262147e+00 -6.473089e-01 6.712222e-03 6.295517e+00 1.591679e+01 -1.645295e+00 1.706077e-02 1.600161e+01 > Electronic dipole moment: 42 6.128190e+00 7.614430e-01 -5.246374e-04 6.175314e+00 1.557631e+01 1.935395e+00 -1.333496e-03 1.569609e+01 > Electronic dipole moment: 43 7.181310e+00 -1.519926e-01 4.716667e-03 7.182920e+00 1.825307e+01 -3.863268e-01 1.198858e-02 1.825716e+01 > Electronic dipole moment: 44 7.340237e+00 -1.712864e-01 -1.021867e-02 7.342242e+00 1.865702e+01 -4.353666e-01 -2.597326e-02 1.866212e+01 > Electronic dipole moment: 45 7.342190e+00 -1.769116e-01 -1.709834e-03 7.344321e+00 1.866199e+01 -4.496646e-01 -4.345965e-03 1.866741e+01 > Electronic dipole moment: 46 5.208278e+00 -3.208455e-01 -4.675152e-02 5.218361e+00 1.323813e+01 -8.155081e-01 -1.188305e-01 1.326375e+01 > Electronic dipole moment: 47 5.604661e+00 -6.264686e-01 -3.342431e-02 5.639663e+00 1.424563e+01 -1.592325e+00 -8.495613e-02 1.433460e+01 > Electronic dipole moment: 48 5.996163e+00 -6.658593e-01 7.209238e-03 6.033026e+00 1.524073e+01 -1.692446e+00 1.832406e-02 1.533442e+01 > Electronic dipole moment: 49 5.854644e+00 8.627395e-01 7.761697e-04 5.917869e+00 1.488102e+01 2.192866e+00 1.972827e-03 1.504173e+01 < Transition dipole moment: 0 -> 1 -1.119984e-01 -1.560199e-01 -2.569334e-02 1.937679e-01 -2.846715e-01 -3.965631e-01 -6.530597e-02 4.925090e-01 < Transition dipole moment: 0 -> 2 3.496928e-02 6.451189e-02 1.359886e+00 1.361864e+00 8.888307e-02 1.639729e-01 3.456486e+00 3.461515e+00 < Transition dipole moment: 0 -> 3 1.619296e-01 1.345347e+00 -7.355501e-02 1.357052e+00 4.115842e-01 3.419532e+00 -1.869582e-01 3.449283e+00 < Transition dipole moment: 0 -> 4 -1.736541e-03 -9.034610e-02 -1.315873e-01 1.596266e-01 -4.413849e-03 -2.296369e-01 -3.344617e-01 4.057305e-01 < Transition dipole moment: 0 -> 5 -2.058246e-02 -1.358880e-02 -1.968953e-02 3.155900e-02 -5.231541e-02 -3.453928e-02 -5.004580e-02 8.021500e-02 < Transition dipole moment: 0 -> 6 -2.332267e-03 2.308572e-03 1.808554e-02 1.838085e-02 -5.928032e-03 5.867806e-03 4.596887e-02 4.671948e-02 < Transition dipole moment: 0 -> 7 -6.224420e-02 -5.426977e-03 1.587620e-01 1.706141e-01 -1.582090e-01 -1.379400e-02 4.035330e-01 4.336579e-01 < Transition dipole moment: 0 -> 8 -1.548343e+00 2.493117e-01 5.135775e-02 1.569127e+00 -3.935495e+00 6.336872e-01 1.305384e-01 3.988323e+00 < Transition dipole moment: 0 -> 9 5.793571e-02 2.822042e-02 6.840106e-01 6.870396e-01 1.472579e-01 7.172916e-02 1.738582e+00 1.746281e+00 < Transition dipole moment: 0 -> 10 -1.559541e-01 -6.352502e-01 2.339943e-02 6.545319e-01 -3.963959e-01 -1.614645e+00 5.947544e-02 1.663654e+00 < Transition dipole moment: 0 -> 11 4.364537e-02 1.171825e-01 -2.539801e-02 1.275998e-01 1.109355e-01 2.978482e-01 -6.455531e-02 3.243264e-01 < Transition dipole moment: 0 -> 12 -1.834625e-02 -1.986491e-02 -2.396537e-01 2.411744e-01 -4.663153e-02 -5.049157e-02 -6.091391e-01 6.130043e-01 < Transition dipole moment: 0 -> 13 1.231393e-03 3.446340e-03 -3.678745e-02 3.696905e-02 3.129889e-03 8.759723e-03 -9.350440e-02 9.396596e-02 < Transition dipole moment: 0 -> 14 -4.024186e-03 7.647373e-03 -4.161367e-03 9.591317e-03 -1.022846e-02 1.943769e-02 -1.057714e-02 2.437870e-02 < Transition dipole moment: 0 -> 15 -2.384005e-03 -1.766471e-03 2.174929e-03 3.678888e-03 -6.059538e-03 -4.489921e-03 5.528120e-03 9.350803e-03 < Transition dipole moment: 0 -> 16 7.435555e-03 -3.661042e-02 -6.123929e-01 6.135314e-01 1.889930e-02 -9.305443e-02 -1.556548e+00 1.559441e+00 < Transition dipole moment: 0 -> 17 -4.707598e-03 -6.667113e-01 4.858313e-02 6.684956e-01 -1.196552e-02 -1.694611e+00 1.234860e-01 1.699147e+00 < Transition dipole moment: 0 -> 18 4.191460e-03 6.219428e-02 1.743438e-02 6.472754e-02 1.065363e-02 1.580821e-01 4.431378e-02 1.645210e-01 < Transition dipole moment: 0 -> 19 -2.314638e-03 -2.434622e-02 -2.686938e-02 3.633262e-02 -5.883223e-03 -6.188192e-02 -6.829517e-02 9.234833e-02 < Transition dipole moment: 0 -> 20 -1.303340e-02 1.721684e-02 -1.333150e-02 2.537751e-02 -3.312761e-02 4.376084e-02 -3.388530e-02 6.450321e-02 < Transition dipole moment: 0 -> 21 4.028213e-01 6.168241e-02 1.869551e-02 4.079452e-01 1.023870e+00 1.567811e-01 4.751926e-02 1.036893e+00 < Transition dipole moment: 0 -> 22 -8.598149e-03 -2.073383e-03 -4.289545e-03 9.829917e-03 -2.185432e-02 -5.270014e-03 -1.090294e-02 2.498516e-02 < Transition dipole moment: 0 -> 23 1.363783e-02 -1.118020e-03 2.571113e-04 1.368600e-02 3.466392e-02 -2.841724e-03 6.535120e-04 3.478635e-02 < Transition dipole moment: 0 -> 24 -2.472424e-03 5.398354e-03 1.713429e-02 1.813392e-02 -6.284277e-03 1.372125e-02 4.355103e-02 4.609183e-02 < Transition dipole moment: 0 -> 25 -1.103686e-03 1.532477e-02 -3.839142e-02 4.135176e-02 -2.805291e-03 3.895169e-02 -9.758128e-02 1.051057e-01 < Transition dipole moment: 0 -> 26 -1.990880e-03 5.917479e-04 2.564653e-03 3.300184e-03 -5.060314e-03 1.504073e-03 6.518700e-03 8.388234e-03 < Transition dipole moment: 0 -> 27 3.322953e-03 4.604033e-02 -1.477002e-01 1.547452e-01 8.446106e-03 1.170229e-01 -3.754164e-01 3.933232e-01 < Transition dipole moment: 0 -> 28 -1.923864e-02 8.921264e-02 7.434244e-01 7.490053e-01 -4.889975e-02 2.267560e-01 1.889597e+00 1.903782e+00 < Transition dipole moment: 0 -> 29 -9.481496e-02 6.245910e-01 -8.081888e-02 6.368952e-01 -2.409956e-01 1.587552e+00 -2.054211e-01 1.618827e+00 < Transition dipole moment: 0 -> 30 1.235251e-01 3.130559e-01 1.499353e-02 3.368787e-01 3.139696e-01 7.957090e-01 3.810975e-02 8.562605e-01 < Transition dipole moment: 0 -> 31 4.282350e-02 1.238672e-01 6.370477e-02 1.457231e-01 1.088465e-01 3.148391e-01 1.619214e-01 3.703914e-01 < Transition dipole moment: 0 -> 32 1.072776e-02 -3.069217e-03 1.968252e-02 2.262535e-02 2.726724e-02 -7.801172e-03 5.002799e-02 5.750792e-02 < Transition dipole moment: 0 -> 33 -5.044304e-03 -4.495567e-02 1.042440e-01 1.136366e-01 -1.282134e-02 -1.142659e-01 2.649619e-01 2.888355e-01 < Transition dipole moment: 0 -> 34 3.302498e-02 3.172383e-01 -1.386935e-01 3.478026e-01 8.394114e-02 8.063394e-01 -3.525238e-01 8.840263e-01 < Transition dipole moment: 0 -> 35 -1.490833e-02 -1.469826e-01 -2.667185e-01 3.049015e-01 -3.789321e-02 -3.735927e-01 -6.779309e-01 7.749824e-01 < Transition dipole moment: 0 -> 36 3.949996e-02 4.843185e-04 1.028975e-03 3.951633e-02 1.003989e-01 1.231015e-03 2.615394e-03 1.004405e-01 < Transition dipole moment: 0 -> 37 2.755721e-02 4.400603e-04 5.784148e-03 2.816114e-02 7.004346e-02 1.118522e-03 1.470184e-02 7.157850e-02 < Transition dipole moment: 0 -> 38 5.683856e-02 1.270445e-03 6.591743e-04 5.685658e-02 1.444692e-01 3.229149e-03 1.675454e-03 1.445150e-01 < Transition dipole moment: 0 -> 39 1.083173e+00 -2.032417e-02 -2.607368e-03 1.083367e+00 2.753153e+00 -5.165891e-02 -6.627270e-03 2.753645e+00 < Transition dipole moment: 0 -> 40 2.789919e-02 3.660535e-04 7.804889e-03 2.897266e-02 7.091269e-02 9.304153e-04 1.983805e-02 7.364118e-02 < Transition dipole moment: 0 -> 41 1.130867e-03 4.699105e-03 2.592582e-03 5.484700e-03 2.874377e-03 1.194394e-02 6.589688e-03 1.394072e-02 < Transition dipole moment: 0 -> 42 8.022908e-02 -5.663594e-03 3.328791e-04 8.042943e-02 2.039220e-01 -1.439542e-02 8.460945e-04 2.044313e-01 < Transition dipole moment: 0 -> 43 1.040239e+00 -1.200435e-02 2.953997e-03 1.040312e+00 2.644024e+00 -3.051203e-02 7.508312e-03 2.644211e+00 < Transition dipole moment: 0 -> 44 -3.745966e-02 -1.812880e-02 -2.384954e-01 2.420990e-01 -9.521298e-02 -4.607883e-02 -6.061950e-01 6.153545e-01 < Transition dipole moment: 0 -> 45 -1.546005e-01 -2.241142e-01 1.374321e-02 2.726121e-01 -3.929552e-01 -5.696416e-01 3.493177e-02 6.929110e-01 < Transition dipole moment: 0 -> 46 3.802037e-02 4.175555e-03 4.168838e-03 3.847548e-02 9.663815e-02 1.061320e-02 1.059613e-02 9.779494e-02 < Transition dipole moment: 0 -> 47 -7.926596e-01 3.564480e-02 4.907864e-03 7.934758e-01 -2.014740e+00 9.060006e-02 1.247455e-02 2.016815e+00 < Transition dipole moment: 0 -> 48 2.441060e-03 -4.423842e-03 -6.943960e-03 8.587650e-03 6.204557e-03 -1.124429e-02 -1.764979e-02 2.182763e-02 < Transition dipole moment: 0 -> 49 -1.068316e-03 5.026705e-03 -3.463619e-03 6.197235e-03 -2.715390e-03 1.277661e-02 -8.803642e-03 1.575180e-02 > Transition dipole moment: 0 -> 1 -1.442354e-03 2.017568e-05 -3.082101e-06 1.442499e-03 -3.666100e-03 5.128148e-05 -7.833921e-06 3.666467e-03 > Transition dipole moment: 0 -> 2 -3.358921e-02 4.257654e-04 -3.375567e-04 3.359360e-02 -8.537527e-02 1.082188e-03 -8.579838e-04 8.538643e-02 > Transition dipole moment: 0 -> 3 -1.071502e-02 -7.746637e-05 -3.330967e-03 1.122110e-02 -2.723488e-02 -1.968999e-04 -8.466475e-03 2.852119e-02 > Transition dipole moment: 0 -> 4 -1.151610e+00 1.638972e-02 -6.910492e-03 1.151747e+00 -2.927100e+00 4.165852e-02 -1.756472e-02 2.927449e+00 > Transition dipole moment: 0 -> 5 6.341409e-02 -8.174852e-02 -1.492982e-01 1.816428e-01 1.611826e-01 -2.077841e-01 -3.794782e-01 4.616901e-01 > Transition dipole moment: 0 -> 6 6.493982e-02 -1.558910e-01 7.188480e-02 1.835391e-01 1.650606e-01 -3.962356e-01 1.827130e-01 4.665101e-01 > Transition dipole moment: 0 -> 7 -2.963578e-02 6.356881e-04 -1.678099e-03 2.969006e-02 -7.532665e-02 1.615758e-03 -4.265304e-03 7.546461e-02 > Transition dipole moment: 0 -> 8 -1.293984e-01 2.879779e-04 6.552311e-04 1.294003e-01 -3.288979e-01 7.319670e-04 1.665432e-03 3.289029e-01 > Transition dipole moment: 0 -> 9 6.412225e-02 -1.133933e-04 -9.140405e-04 6.412886e-02 1.629825e-01 -2.882170e-04 -2.323260e-03 1.629993e-01 > Transition dipole moment: 0 -> 10 1.343166e-03 -1.457066e-03 -8.317034e-03 8.549865e-03 3.413989e-03 -3.703493e-03 -2.113980e-02 2.173159e-02 > Transition dipole moment: 0 -> 11 6.029728e-03 -6.154258e-03 2.189294e-03 8.889630e-03 1.532604e-02 -1.564257e-02 5.564631e-03 2.259519e-02 > Transition dipole moment: 0 -> 12 -1.145503e-03 -2.464674e-03 -3.773336e-02 3.783112e-02 -2.911579e-03 -6.264577e-03 -9.590866e-02 9.615713e-02 > Transition dipole moment: 0 -> 13 1.558091e-01 6.443978e-01 -2.876423e-02 6.635905e-01 3.960273e-01 1.637896e+00 -7.311140e-02 1.686679e+00 > Transition dipole moment: 0 -> 14 2.816735e-03 4.229402e-02 -7.657155e-03 4.307377e-02 7.159427e-03 1.075007e-01 -1.946255e-02 1.094826e-01 > Transition dipole moment: 0 -> 15 -9.946058e-03 1.000613e-01 -1.370935e-03 1.005637e-01 -2.528036e-02 2.543305e-01 -3.484571e-03 2.556076e-01 > Transition dipole moment: 0 -> 16 2.952735e-02 -2.367729e-02 1.056441e-01 1.122193e-01 7.505104e-02 -6.018168e-02 2.685207e-01 2.852330e-01 > Transition dipole moment: 0 -> 17 -4.075298e-02 1.413457e-02 2.173798e-01 2.216180e-01 -1.035838e-01 3.592649e-02 5.525244e-01 5.632970e-01 > Transition dipole moment: 0 -> 18 5.821437e-02 -5.196535e-02 3.822711e-02 8.689432e-02 1.479662e-01 -1.320828e-01 9.716364e-02 2.208634e-01 > Transition dipole moment: 0 -> 19 3.537617e-02 -4.275534e-02 1.251596e-01 1.369103e-01 8.991729e-02 -1.086732e-01 3.181241e-01 3.479913e-01 > Transition dipole moment: 0 -> 20 -9.718991e-02 1.165879e-01 4.099811e-02 1.572242e-01 -2.470321e-01 2.963369e-01 1.042068e-01 3.996242e-01 > Transition dipole moment: 0 -> 21 -1.862108e-01 2.523713e-01 8.979232e-03 3.137616e-01 -4.733007e-01 6.414640e-01 2.282294e-02 7.975027e-01 > Transition dipole moment: 0 -> 22 3.963421e-01 -6.545968e-02 -6.821095e-03 4.017693e-01 1.007401e+00 -1.663819e-01 -1.733750e-02 1.021196e+00 > Transition dipole moment: 0 -> 23 -9.221310e-03 8.957585e-05 1.465281e-01 1.468180e-01 -2.343824e-02 2.276791e-04 3.724372e-01 3.731741e-01 > Transition dipole moment: 0 -> 24 1.534289e-02 -1.196697e-03 -2.070286e-02 2.579622e-02 3.899775e-02 -3.041701e-03 -5.262143e-02 6.556746e-02 > Transition dipole moment: 0 -> 25 4.822504e-02 -7.748127e-02 -6.955876e-03 9.152806e-02 1.225759e-01 -1.969378e-01 -1.768008e-02 2.326412e-01 > Transition dipole moment: 0 -> 26 2.340213e-01 -1.047857e-01 -7.944718e-03 2.565329e-01 5.948229e-01 -2.663388e-01 -2.019346e-02 6.520418e-01 > Transition dipole moment: 0 -> 27 7.433596e-02 1.669751e-02 1.294779e-03 7.619920e-02 1.889432e-01 4.244085e-02 3.291002e-03 1.936791e-01 > Transition dipole moment: 0 -> 28 3.441961e-03 -3.126426e-03 -8.604648e-02 8.617203e-02 8.748595e-03 -7.946585e-03 -2.187084e-01 2.190275e-01 > Transition dipole moment: 0 -> 29 2.098357e-02 3.335414e-03 7.325580e-03 2.247441e-02 5.333492e-02 8.477780e-03 1.861977e-02 5.712427e-02 > Transition dipole moment: 0 -> 30 1.281245e-02 -4.551552e-04 -1.682023e-02 2.114914e-02 3.256601e-02 -1.156889e-03 -4.275278e-02 5.375577e-02 > Transition dipole moment: 0 -> 31 2.999572e-01 -7.028543e-03 4.783871e-03 3.000777e-01 7.624153e-01 -1.786478e-02 1.215939e-02 7.627215e-01 > Transition dipole moment: 0 -> 32 -5.730844e-03 -2.506077e-04 8.289728e-02 8.309552e-02 -1.456636e-02 -6.369813e-04 2.107039e-01 2.112078e-01 > Transition dipole moment: 0 -> 33 8.909959e-02 -6.727498e-02 -1.666395e-03 1.116577e-01 2.264686e-01 -1.709960e-01 -4.235554e-03 2.838056e-01 > Transition dipole moment: 0 -> 34 -1.008038e-04 4.747382e-03 -1.219054e-01 1.219979e-01 -2.562176e-04 1.206664e-02 -3.098528e-01 3.100878e-01 > Transition dipole moment: 0 -> 35 1.885465e-02 3.620259e-02 2.198556e-02 4.636259e-02 4.792375e-02 9.201782e-02 5.588173e-02 1.178420e-01 > Transition dipole moment: 0 -> 36 -6.674166e-02 -2.832571e-02 4.692669e-03 7.265546e-02 -1.696404e-01 -7.199680e-02 1.192758e-02 1.846718e-01 > Transition dipole moment: 0 -> 37 1.810983e-02 7.036410e-03 1.404145e-02 2.397163e-02 4.603060e-02 1.788477e-02 3.568981e-02 6.092983e-02 > Transition dipole moment: 0 -> 38 6.300052e-03 -3.334749e-03 4.940225e-04 7.145296e-03 1.601314e-02 -8.476087e-03 1.255680e-03 1.816154e-02 > Transition dipole moment: 0 -> 39 -2.978958e-02 1.954629e-02 4.594243e-04 3.563267e-02 -7.571757e-02 4.968172e-02 1.167740e-03 9.056924e-02 > Transition dipole moment: 0 -> 40 -6.360084e-01 -5.180534e-02 6.484184e-03 6.381478e-01 -1.616573e+00 -1.316761e-01 1.648115e-02 1.622010e+00 > Transition dipole moment: 0 -> 41 1.757799e-02 8.581019e-04 -1.940159e-01 1.948124e-01 4.467881e-02 2.181078e-03 -4.931393e-01 4.951639e-01 > Transition dipole moment: 0 -> 42 -2.915245e-01 2.813891e-01 1.139717e-03 4.051760e-01 -7.409814e-01 7.152198e-01 2.896873e-03 1.029855e+00 > Transition dipole moment: 0 -> 43 4.113613e-01 -1.232583e-02 -3.959205e-03 4.115649e-01 1.045576e+00 -3.132913e-02 -1.006330e-02 1.046094e+00 > Transition dipole moment: 0 -> 44 -3.643523e-03 2.367024e-02 1.535784e-01 1.554345e-01 -9.260915e-03 6.016377e-02 3.903574e-01 3.950752e-01 > Transition dipole moment: 0 -> 45 -1.203306e-02 1.530971e-01 -3.511333e-02 1.575324e-01 -3.058499e-02 3.891340e-01 -8.924921e-02 4.004075e-01 > Transition dipole moment: 0 -> 46 1.341819e-02 1.546688e-02 5.063176e-01 5.067314e-01 3.410564e-02 3.931289e-02 1.286931e+00 1.287983e+00 > Transition dipole moment: 0 -> 47 -4.214643e-01 -4.530092e-02 2.396049e-03 4.238986e-01 -1.071256e+00 -1.151435e-01 6.090149e-03 1.077443e+00 > Transition dipole moment: 0 -> 48 1.140039e-02 7.881948e-04 -1.455954e-01 1.460432e-01 2.897691e-02 2.003392e-03 -3.700667e-01 3.712048e-01 > Transition dipole moment: 0 -> 49 -1.437588e-01 2.066633e-01 -1.286482e-03 2.517498e-01 -3.653984e-01 5.252858e-01 -3.269911e-03 6.398842e-01 < Core kinetic: 6.545398e-06 1.781108e-04 < Core repulsion: 2.185480e+01 5.947040e+02 > Core kinetic: 8.285729e-03 2.254680e-01 > Core repulsion: 2.184288e+01 5.943799e+02 < (inc. core rep.): -1.185671e+01 -3.226402e+02 < Total: -1.185671e+01 -3.226400e+02 < Error: -1.943717e-07 -5.289165e-06 > (inc. core rep.): 4.076661e+00 1.109325e+02 > Total: 4.084947e+00 1.111580e+02 > Error: 6.041413e-03 1.643965e-01 < Atom coordinates: 0 C 1.883519e-05 3.778490e-02 -1.836492e-06 9.967155e-06 1.999491e-02 -9.718295e-07 < Atom coordinates: 1 C 2.822852e+00 -2.834031e-02 3.779502e-03 1.493789e+00 -1.499705e-02 2.000026e-03 < Atom coordinates: 2 H -6.614631e-01 1.967457e+00 1.888512e-03 -3.500312e-01 1.041134e+00 9.993573e-04 < Atom coordinates: 3 H -6.956333e-01 -9.835792e-01 -1.738513e+00 -3.681133e-01 -5.204877e-01 -9.199813e-01 < Atom coordinates: 4 H -6.992347e-01 -9.841604e-01 1.703764e+00 -3.700191e-01 -5.207953e-01 9.015930e-01 < Atom coordinates: 5 H 3.499628e+00 9.826541e-01 -1.702078e+00 1.851923e+00 5.199981e-01 -9.007009e-01 < Atom coordinates: 6 H 3.458247e+00 9.902129e-01 1.719653e+00 1.830025e+00 5.239981e-01 9.100010e-01 < Atom coordinates: 7 H 3.514939e+00 -1.965545e+00 2.876455e-07 1.860025e+00 -1.040121e+00 1.522154e-07 > Atom coordinates: 0 C -1.811141e-05 3.780847e-02 -6.882493e-07 -9.584146e-06 2.000738e-02 -3.642058e-07 > Atom coordinates: 1 C 2.822983e+00 -2.835150e-02 3.779393e-03 1.493858e+00 -1.500297e-02 1.999969e-03 > Atom coordinates: 2 H -6.627881e-01 1.969108e+00 1.881352e-03 -3.507323e-01 1.042007e+00 9.955684e-04 > Atom coordinates: 3 H -6.970311e-01 -9.845068e-01 -1.739881e+00 -3.688529e-01 -5.209786e-01 -9.207052e-01 > Atom coordinates: 4 H -7.006458e-01 -9.851062e-01 1.705112e+00 -3.707658e-01 -5.212957e-01 9.023063e-01 > Atom coordinates: 5 H 3.500643e+00 9.840015e-01 -1.704321e+00 1.852460e+00 5.207111e-01 -9.018876e-01 > Atom coordinates: 6 H 3.459212e+00 9.915684e-01 1.721912e+00 1.830536e+00 5.247154e-01 9.111965e-01 > Atom coordinates: 7 H 3.515974e+00 -1.968173e+00 -1.481149e-06 1.860573e+00 -1.041512e+00 -7.837904e-07 < Center of Mass: 1.409688e+00 4.008515e-03 9.965585e-04 7.459748e-01 2.121215e-03 5.273560e-04 > Center of Mass: 1.409688e+00 4.008513e-03 9.965584e-04 7.459748e-01 2.121214e-03 5.273560e-04 < Atom momenta: 0 C 2.393564e-03 -1.222232e-03 -2.333541e-04 1.994406e-01 -1.018409e-01 -1.944393e-02 < Atom momenta: 1 C -2.608760e-03 7.092939e-04 6.273824e-06 -2.173715e-01 5.910098e-02 5.227582e-04 < Atom momenta: 2 H -6.277903e-04 6.769643e-04 -1.294018e-05 -5.230980e-02 5.640716e-02 -1.078224e-03 < Atom momenta: 3 H -2.672684e-04 2.484570e-04 3.757487e-04 -2.226979e-02 2.070235e-02 3.130877e-02 < Atom momenta: 4 H -3.841251e-04 9.546359e-05 -1.415550e-04 -3.200672e-02 7.954379e-03 -1.179489e-02 < Atom momenta: 5 H 4.689417e-04 -3.790299e-05 -1.783059e-05 3.907395e-02 -3.158217e-03 -1.485710e-03 < Atom momenta: 6 H 5.131757e-04 -3.899568e-05 2.059005e-05 4.275969e-02 -3.249263e-03 1.715639e-03 < Atom momenta: 7 H 5.122625e-04 -4.310479e-04 3.067338e-06 4.268360e-02 -3.591650e-02 2.555819e-04 > Atom momenta: 0 C -2.293536e-03 1.773776e-03 -8.689069e-05 -1.911058e-01 1.477975e-01 -7.240053e-03 > Atom momenta: 1 C 1.401235e-02 -7.136533e-04 -7.560669e-06 1.167561e+00 -5.946423e-02 -6.299828e-04 > Atom momenta: 2 H -1.474978e-02 1.826361e-02 -8.925251e-05 -1.229006e+00 1.521791e+00 -7.436848e-03 > Atom momenta: 3 H -1.516546e-02 -9.634889e-03 -1.419647e-02 -1.263642e+00 -8.028145e-01 -1.182902e+00 > Atom momenta: 4 H -1.542341e-02 -9.980513e-03 1.421816e-02 -1.285135e+00 -8.316132e-01 1.184709e+00 > Atom momenta: 5 H 1.128419e-02 1.432071e-02 -2.391579e-02 9.402402e-01 1.193255e+00 -1.992752e+00 > Atom momenta: 6 H 1.079715e-02 1.440616e-02 2.409363e-02 8.996583e-01 1.200374e+00 2.007570e+00 > Atom momenta: 7 H 1.153850e-02 -2.843520e-02 -1.582643e-05 9.614301e-01 -2.369326e+00 -1.318716e-03 < Energy of MO: 0 occ -1.267333e+00 -3.448617e+01 < Energy of MO: 1 occ -8.274383e-01 -2.251592e+01 < Energy of MO: 2 occ -5.676689e-01 -1.544718e+01 < Energy of MO: 3 occ -5.623184e-01 -1.530159e+01 < Energy of MO: 4 occ -4.990400e-01 -1.357968e+01 < Energy of MO: 5 occ -4.427948e-01 -1.204916e+01 < Energy of MO: 6 occ -4.364660e-01 -1.187694e+01 < Energy of MO: 7 unocc 1.458214e-01 3.968035e+00 < Energy of MO: 8 unocc 1.466681e-01 3.991075e+00 < Energy of MO: 9 unocc 1.509413e-01 4.107354e+00 < Energy of MO: 10 unocc 1.540632e-01 4.192307e+00 < Energy of MO: 11 unocc 1.736482e-01 4.725245e+00 < Energy of MO: 12 unocc 1.783166e-01 4.852280e+00 < Energy of MO: 13 unocc 1.840154e-01 5.007355e+00 > Energy of MO: 0 occ -3.504682e+00 -9.536802e+01 > Energy of MO: 1 occ -3.061381e+00 -8.330509e+01 > Energy of MO: 2 occ -2.781773e+00 -7.569650e+01 > Energy of MO: 3 occ -2.779940e+00 -7.564662e+01 > Energy of MO: 4 occ -2.685452e+00 -7.307545e+01 > Energy of MO: 5 occ -2.626939e+00 -7.148323e+01 > Energy of MO: 6 occ -2.559359e+00 -6.964427e+01 > Energy of MO: 7 unocc -2.498996e+00 -6.800168e+01 > Energy of MO: 8 unocc -2.479658e+00 -6.747548e+01 > Energy of MO: 9 unocc -2.477663e+00 -6.742117e+01 > Energy of MO: 10 unocc -2.415866e+00 -6.573958e+01 > Energy of MO: 11 unocc -2.076400e+00 -5.650216e+01 > Energy of MO: 12 unocc -2.020087e+00 -5.496980e+01 > Energy of MO: 13 unocc -2.000952e+00 -5.444910e+01 < Electronic energy(SCF): -1.212597e+01 -3.299669e+02 > Electronic energy(SCF): 4.111603e+00 1.118833e+02 < Core repulsion energy: 2.185468e+01 5.947008e+02 > Core repulsion energy: 2.182791e+01 5.939725e+02 < Total Dipole moment(SCF): -1.748084e-02 -3.261663e-02 -1.359581e-02 3.942423e-02 -4.443187e-02 -8.290322e-02 -3.455711e-02 1.002064e-01 > Total Dipole moment(SCF): 6.589089e+00 -1.649605e-01 -1.817177e-02 6.591178e+00 1.674780e+01 -4.192879e-01 -4.618805e-02 1.675311e+01 < Electronic Dipole moment(SCF): 1.017590e-02 -2.135297e-02 5.167498e-04 2.365936e-02 2.586456e-02 -5.427385e-02 1.313447e-03 6.013611e-02 > Electronic Dipole moment(SCF): 6.618419e+00 -1.534763e-01 -4.040631e-03 6.620199e+00 1.682235e+01 -3.900979e-01 -1.027026e-02 1.682687e+01 < Core Dipole moment: -2.765674e-02 -1.126366e-02 -1.411256e-02 3.302922e-02 -7.029643e-02 -2.862936e-02 -3.587055e-02 8.395192e-02 > Core Dipole moment: -2.933001e-02 -1.148421e-02 -1.413114e-02 3.452283e-02 -7.454946e-02 -2.918997e-02 -3.591779e-02 8.774829e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.174037e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.159594e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 4.160300e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 3.676911e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 3.744676e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 3.752534e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 3.744136e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 4.257749e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -6.738193e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.527860e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Excitation energies: 1 2.692421e-01 7.326508e+00 -6.094267e-01 (6 -> 8) < Excitation energies: 2 2.853566e-01 7.765009e+00 8.575775e-01 (6 -> 7) < Excitation energies: 3 2.895681e-01 7.879613e+00 -7.903693e-01 (5 -> 7) < Excitation energies: 4 2.934317e-01 7.984746e+00 7.670058e-01 (6 -> 10) < Excitation energies: 5 2.951230e-01 8.030771e+00 5.756707e-01 (6 -> 12) < Excitation energies: 6 3.012249e-01 8.196812e+00 5.902745e-01 (5 -> 13) < Excitation energies: 7 3.232128e-01 8.795137e+00 7.113058e-01 (6 -> 9) < Excitation energies: 8 3.247726e-01 8.837583e+00 8.514946e-01 (4 -> 7) < Excitation energies: 9 3.350542e-01 9.117362e+00 8.498793e-01 (6 -> 11) < Excitation energies: 10 3.402893e-01 9.259817e+00 8.918826e-01 (5 -> 11) < Excitation energies: 11 3.425824e-01 9.322217e+00 5.915003e-01 (5 -> 9) < Excitation energies: 12 3.464540e-01 9.427569e+00 5.808070e-01 (5 -> 8) < Excitation energies: 13 3.490745e-01 9.498877e+00 6.902776e-01 (5 -> 12) < Excitation energies: 14 3.606780e-01 9.814625e+00 5.941442e-01 (6 -> 12) < Excitation energies: 15 3.618291e-01 9.845951e+00 6.406703e-01 (6 -> 13) < Excitation energies: 16 3.880034e-01 1.055819e+01 8.837522e-01 (4 -> 8) < Excitation energies: 17 3.940806e-01 1.072357e+01 9.002066e-01 (4 -> 9) < Excitation energies: 18 4.002297e-01 1.089089e+01 8.971272e-01 (4 -> 10) < Excitation energies: 19 4.018662e-01 1.093542e+01 9.720967e-01 (4 -> 12) < Excitation energies: 20 4.052686e-01 1.102801e+01 9.666561e-01 (4 -> 13) < Excitation energies: 21 4.123176e-01 1.121982e+01 8.585596e-01 (4 -> 11) < Excitation energies: 22 4.336870e-01 1.180132e+01 -7.765407e-01 (3 -> 7) < Excitation energies: 23 4.391882e-01 1.195101e+01 7.679362e-01 (2 -> 7) < Excitation energies: 24 4.635250e-01 1.261326e+01 8.274066e-01 (3 -> 8) < Excitation energies: 25 4.691194e-01 1.276549e+01 7.573184e-01 (3 -> 9) < Excitation energies: 26 4.719690e-01 1.284303e+01 7.530637e-01 (2 -> 8) < Excitation energies: 27 4.755615e-01 1.294079e+01 8.435647e-01 (2 -> 9) < Excitation energies: 28 4.765297e-01 1.296714e+01 8.276821e-01 (3 -> 10) < Excitation energies: 29 4.811551e-01 1.309300e+01 6.630884e-01 (2 -> 10) < Excitation energies: 30 4.873641e-01 1.326196e+01 5.363033e-01 (3 -> 12) < Excitation energies: 31 4.887739e-01 1.330032e+01 7.911777e-01 (3 -> 11) < Excitation energies: 32 4.931871e-01 1.342041e+01 8.266280e-01 (2 -> 11) < Excitation energies: 33 4.949704e-01 1.346894e+01 -7.420233e-01 (2 -> 12) < Excitation energies: 34 5.032737e-01 1.369488e+01 7.214462e-01 (2 -> 13) < Excitation energies: 35 5.036287e-01 1.370454e+01 6.328297e-01 (3 -> 13) < Excitation energies: 36 7.092462e-01 1.929972e+01 9.180126e-01 (1 -> 7) < Excitation energies: 37 7.140370e-01 1.943009e+01 9.312450e-01 (1 -> 8) < Excitation energies: 38 7.171533e-01 1.951489e+01 9.466763e-01 (1 -> 9) < Excitation energies: 39 7.269495e-01 1.978146e+01 9.551115e-01 (1 -> 10) < Excitation energies: 40 7.439494e-01 2.024405e+01 9.833028e-01 (1 -> 12) < Excitation energies: 41 7.468256e-01 2.032232e+01 9.739570e-01 (1 -> 11) < Excitation energies: 42 7.477747e-01 2.034815e+01 9.751903e-01 (1 -> 13) < Excitation energies: 43 1.107613e+00 3.013993e+01 -7.761725e-01 (0 -> 7) < Excitation energies: 44 1.148993e+00 3.126594e+01 9.360804e-01 (0 -> 8) < Excitation energies: 45 1.152975e+00 3.137430e+01 9.470608e-01 (0 -> 9) < Excitation energies: 46 1.162334e+00 3.162897e+01 9.562501e-01 (0 -> 10) < Excitation energies: 47 1.171332e+00 3.187381e+01 8.385748e-01 (0 -> 11) < Excitation energies: 48 1.176318e+00 3.200951e+01 9.933816e-01 (0 -> 12) < Excitation energies: 49 1.181403e+00 3.214788e+01 9.928432e-01 (0 -> 13) > Excitation energies: 1 -5.286820e-02 -1.438628e+00 1.221298e-03 (6 -> 7) > Excitation energies: 2 -3.774621e-02 -1.027135e+00 2.872466e-02 (6 -> 7) > Excitation energies: 3 -1.800621e-02 -4.899778e-01 2.196998e-02 (6 -> 8) > Excitation energies: 4 2.721162e-02 7.404718e-01 9.725418e-01 (6 -> 7) > Excitation energies: 5 4.188517e-02 1.139763e+00 9.430901e-01 (6 -> 8) > Excitation energies: 6 4.296206e-02 1.169067e+00 9.432704e-01 (6 -> 9) > Excitation energies: 7 8.190254e-02 2.228699e+00 2.233034e-02 (6 -> 7) > Excitation energies: 8 8.477052e-02 2.306742e+00 9.583090e-02 (6 -> 7) > Excitation energies: 9 1.541818e-01 4.195534e+00 8.886324e-02 (6 -> 11) > Excitation energies: 10 1.907285e-01 5.190028e+00 3.874807e-02 (6 -> 8) > Excitation energies: 11 1.922928e-01 5.232594e+00 4.036611e-02 (6 -> 9) > Excitation energies: 12 2.037775e-01 5.545113e+00 1.625919e-01 (6 -> 10) > Excitation energies: 13 2.587354e-01 7.040605e+00 9.190189e-01 (5 -> 11) > Excitation energies: 14 2.776833e-01 7.556207e+00 5.463965e-02 (5 -> 11) > Excitation energies: 15 2.806468e-01 7.636850e+00 1.116218e-01 (5 -> 11) > Excitation energies: 16 2.987350e-01 8.129058e+00 3.064640e-01 (5 -> 12) > Excitation energies: 17 3.001423e-01 8.167352e+00 6.790468e-01 (5 -> 12) > Excitation energies: 18 3.008311e-01 8.186096e+00 -1.367888e-01 (5 -> 13) > Excitation energies: 19 3.011316e-01 8.194275e+00 5.531631e-01 (5 -> 12) > Excitation energies: 20 3.027021e-01 8.237008e+00 2.638409e-01 (5 -> 13) > Excitation energies: 21 3.033254e-01 8.253970e+00 6.499813e-01 (5 -> 13) > Excitation energies: 22 3.392963e-01 9.232795e+00 5.634721e-01 (6 -> 11) > Excitation energies: 23 3.490620e-01 9.498536e+00 9.259561e-01 (6 -> 12) > Excitation energies: 24 3.626204e-01 9.867483e+00 8.819644e-02 (5 -> 10) > Excitation energies: 25 3.682420e-01 1.002045e+01 8.805192e-01 (6 -> 13) > Excitation energies: 26 4.117234e-01 1.120365e+01 6.091024e-01 (6 -> 11) > Excitation energies: 27 4.884778e-01 1.329226e+01 2.624110e-01 (4 -> 11) > Excitation energies: 28 5.311451e-01 1.445331e+01 1.705632e-01 (4 -> 12) > Excitation energies: 29 5.482503e-01 1.491877e+01 8.304744e-02 (4 -> 11) > Excitation energies: 30 5.493713e-01 1.494927e+01 4.414656e-02 (4 -> 11) > Excitation energies: 31 5.600455e-01 1.523973e+01 9.234039e-01 (4 -> 11) > Excitation energies: 32 5.873247e-01 1.598205e+01 9.209842e-01 (4 -> 12) > Excitation energies: 33 6.045400e-01 1.645050e+01 9.244997e-01 (4 -> 13) > Excitation energies: 34 6.968286e-01 1.896182e+01 7.347159e-01 (3 -> 11) > Excitation energies: 35 7.021793e-01 1.910743e+01 7.335815e-01 (2 -> 11) > Excitation energies: 36 7.549625e-01 2.054374e+01 7.946080e-01 (3 -> 12) > Excitation energies: 37 7.584208e-01 2.063785e+01 7.937137e-01 (2 -> 12) > Excitation energies: 38 7.720619e-01 2.100904e+01 -7.295106e-01 (3 -> 13) > Excitation energies: 39 7.776556e-01 2.116125e+01 7.282071e-01 (2 -> 13) > Excitation energies: 40 8.679405e-01 2.361805e+01 9.342317e-01 (1 -> 11) > Excitation energies: 41 8.919261e-01 2.427074e+01 9.435929e-01 (1 -> 12) > Excitation energies: 42 9.109985e-01 2.478973e+01 9.223389e-01 (1 -> 13) > Excitation energies: 43 9.775377e-01 2.660037e+01 9.743371e-01 (0 -> 7) > Excitation energies: 44 1.007811e+00 2.742414e+01 9.934127e-01 (0 -> 8) > Excitation energies: 45 1.009436e+00 2.746837e+01 9.940995e-01 (0 -> 9) > Excitation energies: 46 1.043609e+00 2.839828e+01 9.849284e-01 (0 -> 10) > Excitation energies: 47 1.381033e+00 3.758013e+01 9.849486e-01 (0 -> 11) > Excitation energies: 48 1.426349e+00 3.881325e+01 9.786347e-01 (0 -> 12) > Excitation energies: 49 1.444887e+00 3.931770e+01 9.771031e-01 (0 -> 13) < Total dipole moment: 0 -1.748084e-02 -3.261663e-02 -1.359581e-02 3.942423e-02 -4.443187e-02 -8.290322e-02 -3.455711e-02 1.002064e-01 < Total dipole moment: 1 -2.476177e-02 -8.167742e-02 -1.659226e-02 8.694625e-02 -6.293816e-02 -2.076033e-01 -4.217334e-02 2.209954e-01 < Total dipole moment: 2 -3.853994e-02 -3.834490e-02 -3.535501e-02 6.485087e-02 -9.795877e-02 -9.746303e-02 -8.986349e-02 1.648345e-01 < Total dipole moment: 3 -9.103444e-02 -5.121152e-02 -4.010830e-02 1.118864e-01 -2.313865e-01 -1.301667e-01 -1.019452e-01 2.843869e-01 < Total dipole moment: 4 1.040675e-01 8.479007e-02 2.361838e-02 1.362983e-01 2.645132e-01 2.155149e-01 6.003194e-02 3.464358e-01 < Total dipole moment: 5 6.117769e-02 4.019689e-02 9.200698e-03 7.377772e-02 1.554982e-01 1.021703e-01 2.338585e-02 1.875243e-01 < Total dipole moment: 6 1.575122e-02 2.950655e-02 5.747433e-03 3.393774e-02 4.003562e-02 7.499817e-02 1.460852e-02 8.626115e-02 < Total dipole moment: 7 -1.876389e-02 -1.123763e-01 -9.744331e-03 1.143480e-01 -4.769306e-02 -2.856321e-01 -2.476762e-02 2.906437e-01 < Total dipole moment: 8 -1.016160e-01 -6.546052e-02 -5.426678e-02 1.324982e-01 -2.582822e-01 -1.663841e-01 -1.379324e-01 3.367769e-01 < Total dipole moment: 9 1.868432e-02 -1.610778e-02 -4.851452e-03 2.514161e-02 4.749081e-02 -4.094189e-02 -1.233116e-02 6.390362e-02 < Total dipole moment: 10 -3.564586e-02 -3.164296e-02 -5.675623e-03 4.800122e-02 -9.060276e-02 -8.042839e-02 -1.442600e-02 1.220070e-01 < Total dipole moment: 11 -4.586912e-02 -1.011228e-01 -1.989256e-02 1.128074e-01 -1.165877e-01 -2.570286e-01 -5.056184e-02 2.867279e-01 < Total dipole moment: 12 -2.255797e-02 -8.347154e-02 -1.789477e-02 8.829826e-02 -5.733664e-02 -2.121635e-01 -4.548398e-02 2.244318e-01 < Total dipole moment: 13 1.790712e-02 -2.103286e-02 -2.130579e-03 2.770533e-02 4.551537e-02 -5.346021e-02 -5.415392e-03 7.041995e-02 < Total dipole moment: 14 4.496620e-02 1.909624e-02 8.366164e-03 4.956428e-02 1.142927e-01 4.853781e-02 2.126467e-02 1.259799e-01 < Total dipole moment: 15 4.698064e-02 8.114429e-03 7.113901e-03 4.820406e-02 1.194129e-01 2.062483e-02 1.808174e-02 1.225225e-01 < Total dipole moment: 16 -6.403903e-02 -5.455961e-02 -5.515060e-02 1.005949e-01 -1.627710e-01 -1.386767e-01 -1.401789e-01 2.556868e-01 < Total dipole moment: 17 -5.651686e-02 -1.846108e-01 -7.275063e-03 1.932051e-01 -1.436516e-01 -4.692339e-01 -1.849137e-02 4.910786e-01 < Total dipole moment: 18 9.609881e-02 1.117499e-01 2.133672e-02 1.489238e-01 2.442589e-01 2.840401e-01 5.423255e-02 3.785265e-01 < Total dipole moment: 19 3.087063e-02 -2.605917e-02 -1.071432e-02 4.179560e-02 7.846532e-02 -6.623582e-02 -2.723309e-02 1.062339e-01 < Total dipole moment: 20 -3.151668e-02 -2.757702e-02 -1.559099e-02 4.468638e-02 -8.010743e-02 -7.009380e-02 -3.962836e-02 1.135815e-01 < Total dipole moment: 21 -4.532802e-02 -5.097628e-02 -2.237034e-02 7.178887e-02 -1.152124e-01 -1.295688e-01 -5.685974e-02 1.824692e-01 < Total dipole moment: 22 -1.364860e-01 -6.838418e-02 -3.615857e-02 1.568829e-01 -3.469128e-01 -1.738153e-01 -9.190595e-02 3.987567e-01 < Total dipole moment: 23 -7.999223e-02 -3.553503e-02 -5.059725e-02 1.011018e-01 -2.033200e-01 -9.032106e-02 -1.286054e-01 2.569752e-01 < Total dipole moment: 24 -8.584669e-02 -5.939191e-02 -3.674272e-02 1.106665e-01 -2.182006e-01 -1.509592e-01 -9.339069e-02 2.812863e-01 < Total dipole moment: 25 -7.572384e-02 -1.361499e-01 -9.477694e-03 1.560792e-01 -1.924708e-01 -3.460586e-01 -2.408990e-02 3.967139e-01 < Total dipole moment: 26 -6.071555e-02 -6.713693e-02 -3.836624e-02 9.831436e-02 -1.543236e-01 -1.706451e-01 -9.751727e-02 2.498902e-01 < Total dipole moment: 27 -5.177858e-02 -1.442806e-01 -1.119602e-02 1.536986e-01 -1.316080e-01 -3.667249e-01 -2.845744e-02 3.906631e-01 < Total dipole moment: 28 3.554191e-02 6.734911e-02 2.438671e-02 7.996150e-02 9.033854e-02 1.711844e-01 6.198484e-02 2.032419e-01 < Total dipole moment: 29 3.954311e-02 5.495206e-02 5.294184e-03 6.790740e-02 1.005086e-01 1.396742e-01 1.345648e-02 1.726034e-01 < Total dipole moment: 30 8.232274e-03 1.898639e-02 -1.418871e-04 2.069477e-02 2.092436e-02 4.825860e-02 -3.606412e-04 5.260087e-02 < Total dipole moment: 31 -6.889869e-02 -3.270746e-02 -8.050875e-03 7.669175e-02 -1.751230e-01 -8.313410e-02 -2.046329e-02 1.949310e-01 < Total dipole moment: 32 -2.986524e-02 -5.417888e-03 -2.316403e-02 3.818191e-02 -7.590988e-02 -1.377090e-02 -5.887711e-02 9.704875e-02 < Total dipole moment: 33 -1.364822e-02 -2.119425e-02 -1.103533e-02 2.751815e-02 -3.469032e-02 -5.387042e-02 -2.804903e-02 6.994418e-02 < Total dipole moment: 34 -2.246994e-02 -1.298707e-02 -1.061755e-02 2.804094e-02 -5.711290e-02 -3.300985e-02 -2.698712e-02 7.127299e-02 < Total dipole moment: 35 -2.364910e-02 -1.590260e-02 -7.680116e-03 2.951537e-02 -6.011003e-02 -4.042039e-02 -1.952091e-02 7.502059e-02 < Total dipole moment: 36 -8.031881e-02 -6.304197e-02 -5.609515e-02 1.164992e-01 -2.041501e-01 -1.602367e-01 -1.425797e-01 2.961115e-01 < Total dipole moment: 37 -3.961389e-02 -5.085997e-02 -5.457038e-02 8.446256e-02 -1.006885e-01 -1.292732e-01 -1.387041e-01 2.146825e-01 < Total dipole moment: 38 -2.192342e-02 -1.940131e-01 5.645906e-04 1.952486e-01 -5.572379e-02 -4.931322e-01 1.435046e-03 4.962726e-01 < Total dipole moment: 39 1.352609e-01 1.276344e-01 2.849069e-02 1.881430e-01 3.437991e-01 3.244145e-01 7.241611e-02 4.782119e-01 < Total dipole moment: 40 6.047490e-02 -2.430545e-02 -6.964268e-03 6.554746e-02 1.537119e-01 -6.177830e-02 -1.770141e-02 1.666051e-01 < Total dipole moment: 41 -1.177017e-03 -3.513170e-02 -1.077315e-02 3.676523e-02 -2.991679e-03 -8.929589e-02 -2.738262e-02 9.344792e-02 < Total dipole moment: 42 -1.223831e-03 -2.698708e-02 -1.071676e-02 2.906285e-02 -3.110669e-03 -6.859432e-02 -2.723929e-02 7.387040e-02 < Total dipole moment: 43 -1.147715e-01 -8.526761e-02 -5.622412e-02 1.536367e-01 -2.917202e-01 -2.167287e-01 -1.429075e-01 3.905055e-01 < Total dipole moment: 44 -9.461157e-02 -7.675195e-02 -6.747197e-02 1.392648e-01 -2.404787e-01 -1.950840e-01 -1.714967e-01 3.539758e-01 < Total dipole moment: 45 -7.283238e-02 -2.170967e-01 -1.074771e-02 2.292402e-01 -1.851215e-01 -5.518050e-01 -2.731796e-02 5.826706e-01 < Total dipole moment: 46 8.216606e-02 9.917483e-02 1.690416e-02 1.298948e-01 2.088453e-01 2.520773e-01 4.296609e-02 3.301597e-01 < Total dipole moment: 47 -7.818807e-02 -6.822261e-02 -3.623975e-02 1.099137e-01 -1.987343e-01 -1.734046e-01 -9.211227e-02 2.793728e-01 < Total dipole moment: 48 7.903784e-03 -5.048460e-02 -1.869767e-02 5.441293e-02 2.008942e-02 -1.283191e-01 -4.752476e-02 1.383039e-01 < Total dipole moment: 49 -5.462987e-02 -5.060000e-02 -2.304673e-02 7.794828e-02 -1.388553e-01 -1.286124e-01 -5.857895e-02 1.981248e-01 > Total dipole moment: 0 6.589089e+00 -1.649605e-01 -1.817177e-02 6.591178e+00 1.674780e+01 -4.192879e-01 -4.618805e-02 1.675311e+01 > Total dipole moment: 1 6.589090e+00 -1.649605e-01 -1.817176e-02 6.591180e+00 1.674780e+01 -4.192879e-01 -4.618803e-02 1.675311e+01 > Total dipole moment: 2 6.589914e+00 -1.649643e-01 -1.816667e-02 6.592004e+00 1.674989e+01 -4.192975e-01 -4.617509e-02 1.675521e+01 > Total dipole moment: 3 6.589718e+00 -1.649764e-01 -1.817608e-02 6.591807e+00 1.674939e+01 -4.193282e-01 -4.619899e-02 1.675471e+01 > Total dipole moment: 4 7.531760e+00 -1.691986e-01 -1.229570e-02 7.533670e+00 1.914383e+01 -4.300600e-01 -3.125257e-02 1.914868e+01 > Total dipole moment: 5 7.694676e+00 -1.972952e-01 -2.729548e-02 7.697253e+00 1.955792e+01 -5.014745e-01 -6.937821e-02 1.956447e+01 > Total dipole moment: 6 7.690684e+00 -2.016264e-01 -2.055784e-02 7.693354e+00 1.954777e+01 -5.124833e-01 -5.225283e-02 1.955456e+01 > Total dipole moment: 7 6.589616e+00 -1.649816e-01 -1.817105e-02 6.591706e+00 1.674914e+01 -4.193415e-01 -4.618621e-02 1.675445e+01 > Total dipole moment: 8 6.599324e+00 -1.653305e-01 -1.813420e-02 6.601420e+00 1.677381e+01 -4.202283e-01 -4.609255e-02 1.677914e+01 > Total dipole moment: 9 6.584976e+00 -1.682509e-01 -1.842978e-02 6.587151e+00 1.673734e+01 -4.276513e-01 -4.684383e-02 1.674287e+01 > Total dipole moment: 10 6.591125e+00 -1.650222e-01 -1.818937e-02 6.593215e+00 1.675297e+01 -4.194446e-01 -4.623278e-02 1.675828e+01 > Total dipole moment: 11 6.591385e+00 -1.650320e-01 -1.817439e-02 6.593476e+00 1.675363e+01 -4.194696e-01 -4.619469e-02 1.675895e+01 > Total dipole moment: 12 6.560412e+00 -1.722871e-01 -1.937772e-02 6.562702e+00 1.667491e+01 -4.379101e-01 -4.925325e-02 1.668073e+01 > Total dipole moment: 13 6.492071e+00 -5.531638e-01 -4.291764e-02 6.515737e+00 1.650120e+01 -1.406002e+00 -1.090858e-01 1.656135e+01 > Total dipole moment: 14 6.589084e+00 -1.662665e-01 -1.825649e-02 6.591206e+00 1.674778e+01 -4.226073e-01 -4.640338e-02 1.675318e+01 > Total dipole moment: 15 6.590559e+00 -1.675857e-01 -1.850691e-02 6.592715e+00 1.675153e+01 -4.259606e-01 -4.703987e-02 1.675701e+01 > Total dipole moment: 16 6.613372e+00 -2.140390e-01 -1.704189e-02 6.616856e+00 1.680952e+01 -5.440330e-01 -4.331618e-02 1.681837e+01 > Total dipole moment: 17 6.697037e+00 -4.202044e-01 -1.247980e-02 6.710219e+00 1.702217e+01 -1.068053e+00 -3.172049e-02 1.705568e+01 > Total dipole moment: 18 6.592884e+00 -1.560279e-01 -1.808113e-02 6.594754e+00 1.675744e+01 -3.965835e-01 -4.595765e-02 1.676220e+01 > Total dipole moment: 19 6.651618e+00 -3.254621e-01 -1.470254e-02 6.659592e+00 1.690673e+01 -8.272422e-01 -3.737014e-02 1.692700e+01 > Total dipole moment: 20 6.578694e+00 -1.175269e-01 -1.875635e-02 6.579770e+00 1.672138e+01 -2.987236e-01 -4.767389e-02 1.672411e+01 > Total dipole moment: 21 6.430453e+00 1.818630e-01 -2.582998e-02 6.433076e+00 1.634459e+01 4.622496e-01 -6.565328e-02 1.635125e+01 > Total dipole moment: 22 6.387372e+00 -2.140597e-01 -2.861142e-02 6.391021e+00 1.623508e+01 -5.440855e-01 -7.272300e-02 1.624436e+01 > Total dipole moment: 23 6.343436e+00 -6.815472e-01 -1.039224e-02 6.379953e+00 1.612341e+01 -1.732321e+00 -2.641445e-02 1.621623e+01 > Total dipole moment: 24 6.584177e+00 -1.653219e-01 -1.850700e-02 6.586279e+00 1.673531e+01 -4.202065e-01 -4.704012e-02 1.674065e+01 > Total dipole moment: 25 6.249763e+00 7.807658e-01 -1.695336e-02 6.298366e+00 1.588532e+01 1.984509e+00 -4.309116e-02 1.600885e+01 > Total dipole moment: 26 6.123932e+00 -2.240262e-01 -3.632042e-02 6.128136e+00 1.556548e+01 -5.694178e-01 -9.231731e-02 1.557617e+01 > Total dipole moment: 27 6.503316e+00 -2.012697e-01 -2.075316e-02 6.506462e+00 1.652978e+01 -5.115767e-01 -5.274929e-02 1.653778e+01 > Total dipole moment: 28 6.524209e+00 -1.926155e-01 -1.885613e-02 6.527079e+00 1.658289e+01 -4.895798e-01 -4.792751e-02 1.659018e+01 > Total dipole moment: 29 6.580794e+00 -1.687259e-01 -1.840130e-02 6.582983e+00 1.672671e+01 -4.288586e-01 -4.677145e-02 1.673228e+01 > Total dipole moment: 30 6.584337e+00 -1.668351e-01 -1.830366e-02 6.586476e+00 1.673572e+01 -4.240526e-01 -4.652327e-02 1.674116e+01 > Total dipole moment: 31 5.551902e+00 -5.497684e-01 -4.500551e-02 5.579238e+00 1.411153e+01 -1.397372e+00 -1.143926e-01 1.418101e+01 > Total dipole moment: 32 5.889864e+00 -6.385248e-01 -9.045581e-03 5.924381e+00 1.497054e+01 -1.622968e+00 -2.299158e-02 1.505828e+01 > Total dipole moment: 33 5.732014e+00 7.620125e-01 -1.555120e-02 5.782464e+00 1.456933e+01 1.936843e+00 -3.952722e-02 1.469756e+01 > Total dipole moment: 34 5.228067e+00 -6.320530e-01 -4.787345e-02 5.266352e+00 1.328842e+01 -1.606519e+00 -1.216822e-01 1.338574e+01 > Total dipole moment: 35 5.235587e+00 -6.323677e-01 -4.763295e-02 5.273853e+00 1.330754e+01 -1.607319e+00 -1.210709e-01 1.340480e+01 > Total dipole moment: 36 5.621984e+00 -6.666918e-01 -6.791957e-03 5.661381e+00 1.428966e+01 -1.694562e+00 -1.726344e-02 1.438980e+01 > Total dipole moment: 37 5.629407e+00 -6.690673e-01 -5.768493e-03 5.669030e+00 1.430853e+01 -1.700600e+00 -1.466205e-02 1.440924e+01 > Total dipole moment: 38 5.477919e+00 8.664995e-01 -1.287508e-02 5.546042e+00 1.392348e+01 2.202422e+00 -3.272518e-02 1.409664e+01 > Total dipole moment: 39 5.486696e+00 8.667769e-01 -1.263760e-02 5.554754e+00 1.394579e+01 2.203128e+00 -3.212158e-02 1.411878e+01 > Total dipole moment: 40 5.933340e+00 -5.839356e-01 -4.481468e-02 5.962173e+00 1.508105e+01 -1.484217e+00 -1.139076e-01 1.515434e+01 > Total dipole moment: 41 6.241419e+00 -6.606224e-01 -7.108599e-03 6.276288e+00 1.586411e+01 -1.679135e+00 -1.806826e-02 1.595274e+01 > Total dipole moment: 42 6.107786e+00 7.533039e-01 -1.449251e-02 6.154082e+00 1.552445e+01 1.914708e+00 -3.683628e-02 1.564212e+01 > Total dipole moment: 43 7.165935e+00 -1.640787e-01 -9.447677e-03 7.167819e+00 1.821399e+01 -4.170464e-01 -2.401360e-02 1.821878e+01 > Total dipole moment: 44 7.322111e+00 -1.830972e-01 -2.432079e-02 7.324440e+00 1.861095e+01 -4.653867e-01 -6.181730e-02 1.861687e+01 > Total dipole moment: 45 7.323551e+00 -1.885778e-01 -1.584435e-02 7.325996e+00 1.861461e+01 -4.793170e-01 -4.027232e-02 1.862083e+01 > Total dipole moment: 46 5.190812e+00 -3.324773e-01 -6.087238e-02 5.201805e+00 1.319373e+01 -8.450732e-01 -1.547222e-01 1.322167e+01 > Total dipole moment: 47 5.583154e+00 -6.397121e-01 -4.801638e-02 5.619889e+00 1.419097e+01 -1.625986e+00 -1.220455e-01 1.428434e+01 > Total dipole moment: 48 5.975713e+00 -6.792927e-01 -6.598654e-03 6.014202e+00 1.518875e+01 -1.726590e+00 -1.677211e-02 1.528658e+01 > Total dipole moment: 49 5.834192e+00 8.537630e-01 -1.319433e-02 5.896345e+00 1.482904e+01 2.170049e+00 -3.353665e-02 1.498702e+01 < Electronic dipole moment: 0 1.017590e-02 -2.135297e-02 5.167498e-04 2.365936e-02 2.586456e-02 -5.427385e-02 1.313447e-03 6.013611e-02 < Electronic dipole moment: 1 2.894967e-03 -7.041377e-02 -2.479705e-03 7.051687e-02 7.358273e-03 -1.789740e-01 -6.302783e-03 1.792360e-01 < Electronic dipole moment: 2 -1.088320e-02 -2.708124e-02 -2.124245e-02 3.609819e-02 -2.766234e-02 -6.883367e-02 -5.399294e-02 9.175248e-02 < Electronic dipole moment: 3 -6.337771e-02 -3.994786e-02 -2.599574e-02 7.929908e-02 -1.610901e-01 -1.015374e-01 -6.607460e-02 2.015582e-01 < Electronic dipole moment: 4 1.317242e-01 9.605373e-02 3.773094e-02 1.673356e-01 3.348096e-01 2.441443e-01 9.590250e-02 4.253248e-01 < Electronic dipole moment: 5 8.883442e-02 5.146054e-02 2.331326e-02 1.052770e-01 2.257946e-01 1.307997e-01 5.925640e-02 2.675875e-01 < Electronic dipole moment: 6 4.340796e-02 4.077020e-02 1.985999e-02 6.277642e-02 1.103321e-01 1.036275e-01 5.047907e-02 1.595618e-01 < Electronic dipole moment: 7 8.892846e-03 -1.011127e-01 4.368227e-03 1.015969e-01 2.260336e-02 -2.570028e-01 1.110293e-02 2.582337e-01 < Electronic dipole moment: 8 -7.395927e-02 -5.419687e-02 -4.015422e-02 1.000981e-01 -1.879857e-01 -1.377547e-01 -1.020619e-01 2.544241e-01 < Electronic dipole moment: 9 4.634105e-02 -4.844121e-03 9.261106e-03 4.750502e-02 1.177872e-01 -1.231253e-02 2.353939e-02 1.207457e-01 < Electronic dipole moment: 10 -7.989124e-03 -2.037930e-02 8.436936e-03 2.345899e-02 -2.030633e-02 -5.179903e-02 2.144456e-02 5.962681e-02 < Electronic dipole moment: 11 -1.821238e-02 -8.985915e-02 -5.779997e-03 9.186820e-02 -4.629127e-02 -2.283992e-01 -1.469129e-02 2.335057e-01 < Electronic dipole moment: 12 5.098772e-03 -7.220789e-02 -3.782212e-03 7.248643e-02 1.295979e-02 -1.835342e-01 -9.613425e-03 1.842422e-01 < Electronic dipole moment: 13 4.556386e-02 -9.769204e-03 1.198198e-02 4.811518e-02 1.158118e-01 -2.483085e-02 3.045516e-02 1.222966e-01 < Electronic dipole moment: 14 7.262293e-02 3.035989e-02 2.247872e-02 8.186029e-02 1.845891e-01 7.716717e-02 5.713523e-02 2.080681e-01 < Electronic dipole moment: 15 7.463737e-02 1.937808e-02 2.122646e-02 7.998006e-02 1.897093e-01 4.925419e-02 5.395229e-02 2.032891e-01 < Electronic dipole moment: 16 -3.638230e-02 -4.329595e-02 -4.103804e-02 6.987369e-02 -9.247459e-02 -1.100474e-01 -1.043083e-01 1.776012e-01 < Electronic dipole moment: 17 -2.886013e-02 -1.733471e-01 6.837496e-03 1.758661e-01 -7.335514e-02 -4.406045e-01 1.737919e-02 4.470071e-01 < Electronic dipole moment: 18 1.237555e-01 1.230136e-01 3.544928e-02 1.780574e-01 3.145553e-01 3.126695e-01 9.010310e-02 4.525768e-01 < Electronic dipole moment: 19 5.852736e-02 -1.479551e-02 3.398240e-03 6.046410e-02 1.487618e-01 -3.760645e-02 8.637467e-03 1.536844e-01 < Electronic dipole moment: 20 -3.859944e-03 -1.631336e-02 -1.478436e-03 1.682887e-02 -9.811001e-03 -4.146444e-02 -3.757809e-03 4.277472e-02 < Electronic dipole moment: 21 -1.767129e-02 -3.971262e-02 -8.257778e-03 4.424429e-02 -4.491594e-02 -1.009394e-01 -2.098918e-02 1.124578e-01 < Electronic dipole moment: 22 -1.088292e-01 -5.712052e-02 -2.204602e-02 1.248703e-01 -2.766163e-01 -1.451859e-01 -5.603539e-02 3.173886e-01 < Electronic dipole moment: 23 -5.233549e-02 -2.427138e-02 -3.648469e-02 6.825860e-02 -1.330236e-01 -6.169170e-02 -9.273486e-02 1.734961e-01 < Electronic dipole moment: 24 -5.818996e-02 -4.812825e-02 -2.263016e-02 7.883225e-02 -1.479041e-01 -1.223298e-01 -5.752013e-02 2.003716e-01 < Electronic dipole moment: 25 -4.806710e-02 -1.248863e-01 4.634865e-03 1.338974e-01 -1.221744e-01 -3.174293e-01 1.178065e-02 3.403332e-01 < Electronic dipole moment: 26 -3.305881e-02 -5.587327e-02 -2.425368e-02 6.930331e-02 -8.402713e-02 -1.420157e-01 -6.164672e-02 1.761515e-01 < Electronic dipole moment: 27 -2.412184e-02 -1.330170e-01 2.916541e-03 1.352179e-01 -6.131162e-02 -3.380955e-01 7.413109e-03 3.436898e-01 < Electronic dipole moment: 28 6.319865e-02 7.861277e-02 3.849927e-02 1.079640e-01 1.606350e-01 1.998138e-01 9.785539e-02 2.744172e-01 < Electronic dipole moment: 29 6.719985e-02 6.621572e-02 1.940674e-02 9.631699e-02 1.708050e-01 1.683036e-01 4.932703e-02 2.448134e-01 < Electronic dipole moment: 30 3.588901e-02 3.025005e-02 1.397067e-02 4.897209e-02 9.122079e-02 7.688796e-02 3.550991e-02 1.244747e-01 < Electronic dipole moment: 31 -4.124195e-02 -2.144381e-02 6.061684e-03 4.687728e-02 -1.048266e-01 -5.450474e-02 1.540727e-02 1.191502e-01 < Electronic dipole moment: 32 -2.208500e-03 5.845767e-03 -9.051472e-03 1.099907e-02 -5.613447e-03 1.485846e-02 -2.300655e-02 2.795686e-02 < Electronic dipole moment: 33 1.400852e-02 -9.930594e-03 3.077225e-03 1.744490e-02 3.560611e-02 -2.524106e-02 7.821528e-03 4.434053e-02 < Electronic dipole moment: 34 5.186797e-03 -1.723417e-03 3.495011e-03 6.487537e-03 1.318353e-02 -4.380491e-03 8.883433e-03 1.648968e-02 < Electronic dipole moment: 35 4.007638e-03 -4.638947e-03 6.432442e-03 8.885792e-03 1.018640e-02 -1.179103e-02 1.634964e-02 2.258544e-02 < Electronic dipole moment: 36 -5.266207e-02 -5.177831e-02 -4.198260e-02 8.495190e-02 -1.338537e-01 -1.316074e-01 -1.067091e-01 2.159262e-01 < Electronic dipole moment: 37 -1.195715e-02 -3.959632e-02 -4.045782e-02 5.785912e-02 -3.039206e-02 -1.006438e-01 -1.028335e-01 1.470632e-01 < Electronic dipole moment: 38 5.733316e-03 -1.827494e-01 1.467715e-02 1.834275e-01 1.457264e-02 -4.645028e-01 3.730560e-02 4.662263e-01 < Electronic dipole moment: 39 1.629177e-01 1.388981e-01 4.260324e-02 2.182885e-01 4.140955e-01 3.530438e-01 1.082867e-01 5.548342e-01 < Electronic dipole moment: 40 8.813163e-02 -1.304179e-02 7.148291e-03 8.937769e-02 2.240083e-01 -3.314894e-02 1.816915e-02 2.271755e-01 < Electronic dipole moment: 41 2.647972e-02 -2.386804e-02 3.339407e-03 3.580518e-02 6.730475e-02 -6.066653e-02 8.487929e-03 9.100770e-02 < Electronic dipole moment: 42 2.643291e-02 -1.572342e-02 3.395801e-03 3.094279e-02 6.718576e-02 -3.996496e-02 8.631267e-03 7.864873e-02 < Electronic dipole moment: 43 -8.711481e-02 -7.400395e-02 -4.211156e-02 1.218153e-01 -2.214238e-01 -1.880993e-01 -1.070369e-01 3.096236e-01 < Electronic dipole moment: 44 -6.695483e-02 -6.548830e-02 -5.335941e-02 1.077910e-01 -1.701822e-01 -1.664547e-01 -1.356261e-01 2.739774e-01 < Electronic dipole moment: 45 -4.517564e-02 -2.058331e-01 3.364849e-03 2.107592e-01 -1.148250e-01 -5.231756e-01 8.552594e-03 5.356964e-01 < Electronic dipole moment: 46 1.098228e-01 1.104385e-01 3.101672e-02 1.588072e-01 2.791418e-01 2.807067e-01 7.883665e-02 4.036478e-01 < Electronic dipole moment: 47 -5.053134e-02 -5.695895e-02 -2.212719e-02 7.929282e-02 -1.284379e-01 -1.447752e-01 -5.624172e-02 2.015423e-01 < Electronic dipole moment: 48 3.556052e-02 -3.922094e-02 -4.585116e-03 5.313997e-02 9.038585e-02 -9.968971e-02 -1.165420e-02 1.350684e-01 < Electronic dipole moment: 49 -2.697313e-02 -3.933635e-02 -8.934171e-03 4.852543e-02 -6.855888e-02 -9.998304e-02 -2.270840e-02 1.233394e-01 > Electronic dipole moment: 0 6.618419e+00 -1.534763e-01 -4.040631e-03 6.620199e+00 1.682235e+01 -3.900979e-01 -1.027026e-02 1.682687e+01 > Electronic dipole moment: 1 6.618420e+00 -1.534763e-01 -4.040622e-03 6.620201e+00 1.682235e+01 -3.900980e-01 -1.027024e-02 1.682687e+01 > Electronic dipole moment: 2 6.619244e+00 -1.534801e-01 -4.035530e-03 6.621025e+00 1.682444e+01 -3.901075e-01 -1.025730e-02 1.682897e+01 > Electronic dipole moment: 3 6.619048e+00 -1.534922e-01 -4.044935e-03 6.620828e+00 1.682394e+01 -3.901382e-01 -1.028120e-02 1.682847e+01 > Electronic dipole moment: 4 7.561090e+00 -1.577144e-01 1.835438e-03 7.562735e+00 1.921838e+01 -4.008700e-01 4.665219e-03 1.922256e+01 > Electronic dipole moment: 5 7.724006e+00 -1.858110e-01 -1.316434e-02 7.726252e+00 1.963247e+01 -4.722845e-01 -3.346042e-02 1.963818e+01 > Electronic dipole moment: 6 7.720014e+00 -1.901422e-01 -6.426698e-03 7.722358e+00 1.962232e+01 -4.832933e-01 -1.633504e-02 1.962828e+01 > Electronic dipole moment: 7 6.618946e+00 -1.534974e-01 -4.039906e-03 6.620727e+00 1.682369e+01 -3.901515e-01 -1.026842e-02 1.682821e+01 > Electronic dipole moment: 8 6.628654e+00 -1.538463e-01 -4.003057e-03 6.630441e+00 1.684836e+01 -3.910384e-01 -1.017476e-02 1.685290e+01 > Electronic dipole moment: 9 6.614306e+00 -1.567667e-01 -4.298635e-03 6.616165e+00 1.681189e+01 -3.984613e-01 -1.092604e-02 1.681662e+01 > Electronic dipole moment: 10 6.620455e+00 -1.535379e-01 -4.058229e-03 6.622236e+00 1.682752e+01 -3.902546e-01 -1.031499e-02 1.683205e+01 > Electronic dipole moment: 11 6.620715e+00 -1.535478e-01 -4.043243e-03 6.622497e+00 1.682818e+01 -3.902797e-01 -1.027690e-02 1.683271e+01 > Electronic dipole moment: 12 6.589742e+00 -1.608028e-01 -5.246575e-03 6.591706e+00 1.674946e+01 -4.087202e-01 -1.333546e-02 1.675445e+01 > Electronic dipole moment: 13 6.521402e+00 -5.416796e-01 -2.878650e-02 6.543923e+00 1.657575e+01 -1.376812e+00 -7.316800e-02 1.663300e+01 > Electronic dipole moment: 14 6.618414e+00 -1.547823e-01 -4.125348e-03 6.620225e+00 1.682233e+01 -3.934173e-01 -1.048559e-02 1.682694e+01 > Electronic dipole moment: 15 6.619889e+00 -1.561015e-01 -4.375764e-03 6.621731e+00 1.682608e+01 -3.967706e-01 -1.112208e-02 1.683076e+01 > Electronic dipole moment: 16 6.642702e+00 -2.025548e-01 -2.910751e-03 6.645790e+00 1.688407e+01 -5.148430e-01 -7.398393e-03 1.689192e+01 > Electronic dipole moment: 17 6.726367e+00 -4.087202e-01 1.651343e-03 6.738774e+00 1.709672e+01 -1.038863e+00 4.197296e-03 1.712826e+01 > Electronic dipole moment: 18 6.622214e+00 -1.445437e-01 -3.949984e-03 6.623792e+00 1.683199e+01 -3.673936e-01 -1.003986e-02 1.683600e+01 > Electronic dipole moment: 19 6.680948e+00 -3.139778e-01 -5.713967e-04 6.688321e+00 1.698128e+01 -7.980522e-01 -1.452346e-03 1.700002e+01 > Electronic dipole moment: 20 6.608024e+00 -1.060427e-01 -4.625207e-03 6.608876e+00 1.679592e+01 -2.695336e-01 -1.175611e-02 1.679809e+01 > Electronic dipole moment: 21 6.459783e+00 1.933472e-01 -1.169884e-02 6.462687e+00 1.641913e+01 4.914396e-01 -2.973549e-02 1.642651e+01 > Electronic dipole moment: 22 6.416702e+00 -2.025755e-01 -1.448028e-02 6.419915e+00 1.630963e+01 -5.148956e-01 -3.680521e-02 1.631780e+01 > Electronic dipole moment: 23 6.372766e+00 -6.700630e-01 3.738900e-03 6.407897e+00 1.619796e+01 -1.703131e+00 9.503337e-03 1.628725e+01 > Electronic dipole moment: 24 6.613507e+00 -1.538377e-01 -4.375862e-03 6.615298e+00 1.680986e+01 -3.910165e-01 -1.112233e-02 1.681441e+01 > Electronic dipole moment: 25 6.279093e+00 7.922500e-01 -2.822222e-03 6.328876e+00 1.595986e+01 2.013699e+00 -7.173373e-03 1.608640e+01 > Electronic dipole moment: 26 6.153262e+00 -2.125419e-01 -2.218927e-02 6.156971e+00 1.564003e+01 -5.402279e-01 -5.639952e-02 1.564946e+01 > Electronic dipole moment: 27 6.532646e+00 -1.897855e-01 -6.622022e-03 6.535405e+00 1.660433e+01 -4.823868e-01 -1.683150e-02 1.661135e+01 > Electronic dipole moment: 28 6.553539e+00 -1.811312e-01 -4.724987e-03 6.556043e+00 1.665744e+01 -4.603898e-01 -1.200972e-02 1.666380e+01 > Electronic dipole moment: 29 6.610124e+00 -1.572417e-01 -4.270156e-03 6.611996e+00 1.680126e+01 -3.996686e-01 -1.085366e-02 1.680602e+01 > Electronic dipole moment: 30 6.613667e+00 -1.553509e-01 -4.172518e-03 6.615493e+00 1.681027e+01 -3.948626e-01 -1.060548e-02 1.681491e+01 > Electronic dipole moment: 31 5.581232e+00 -5.382842e-01 -3.087437e-02 5.607215e+00 1.418608e+01 -1.368182e+00 -7.847483e-02 1.425212e+01 > Electronic dipole moment: 32 5.919194e+00 -6.270406e-01 5.085561e-03 5.952316e+00 1.504509e+01 -1.593778e+00 1.292621e-02 1.512928e+01 > Electronic dipole moment: 33 5.761344e+00 7.734967e-01 -1.420060e-03 5.813036e+00 1.464388e+01 1.966033e+00 -3.609433e-03 1.477527e+01 > Electronic dipole moment: 34 5.257397e+00 -6.205687e-01 -3.374231e-02 5.294003e+00 1.336297e+01 -1.577329e+00 -8.576440e-02 1.345602e+01 > Electronic dipole moment: 35 5.264917e+00 -6.208835e-01 -3.350181e-02 5.301506e+00 1.338209e+01 -1.578129e+00 -8.515312e-02 1.347509e+01 > Electronic dipole moment: 36 5.651314e+00 -6.552075e-01 7.339186e-03 5.689174e+00 1.436421e+01 -1.665372e+00 1.865435e-02 1.446044e+01 > Electronic dipole moment: 37 5.658737e+00 -6.575831e-01 8.362650e-03 5.696822e+00 1.438308e+01 -1.671410e+00 2.125574e-02 1.447988e+01 > Electronic dipole moment: 38 5.507249e+00 8.779837e-01 1.256068e-03 5.576795e+00 1.399803e+01 2.231612e+00 3.192606e-03 1.417480e+01 > Electronic dipole moment: 39 5.516026e+00 8.782611e-01 1.493545e-03 5.585507e+00 1.402034e+01 2.232318e+00 3.796213e-03 1.419694e+01 > Electronic dipole moment: 40 5.962670e+00 -5.724514e-01 -3.068353e-02 5.990165e+00 1.515560e+01 -1.455027e+00 -7.798978e-02 1.522548e+01 > Electronic dipole moment: 41 6.270749e+00 -6.491382e-01 7.022543e-03 6.304263e+00 1.593866e+01 -1.649945e+00 1.784953e-02 1.602384e+01 > Electronic dipole moment: 42 6.137116e+00 7.647882e-01 -3.613636e-04 6.184585e+00 1.559900e+01 1.943898e+00 -9.184947e-04 1.571965e+01 > Electronic dipole moment: 43 7.195265e+00 -1.525944e-01 4.683466e-03 7.196884e+00 1.828854e+01 -3.878565e-01 1.190419e-02 1.829266e+01 > Electronic dipole moment: 44 7.351441e+00 -1.716130e-01 -1.018965e-02 7.353451e+00 1.868550e+01 -4.361968e-01 -2.589951e-02 1.869061e+01 > Electronic dipole moment: 45 7.352881e+00 -1.770936e-01 -1.713204e-03 7.355014e+00 1.868916e+01 -4.501270e-01 -4.354531e-03 1.869458e+01 > Electronic dipole moment: 46 5.220142e+00 -3.209931e-01 -4.674123e-02 5.230211e+00 1.326828e+01 -8.158833e-01 -1.188044e-01 1.329387e+01 > Electronic dipole moment: 47 5.612484e+00 -6.282279e-01 -3.388524e-02 5.647637e+00 1.426552e+01 -1.596796e+00 -8.612770e-02 1.435486e+01 > Electronic dipole moment: 48 6.005043e+00 -6.678085e-01 7.532489e-03 6.042066e+00 1.526330e+01 -1.697400e+00 1.914568e-02 1.535740e+01 > Electronic dipole moment: 49 5.863522e+00 8.652472e-01 9.368136e-04 5.927019e+00 1.490359e+01 2.199239e+00 2.381143e-03 1.506498e+01 < Transition dipole moment: 0 -> 1 -1.121970e-01 -1.558206e-01 -2.564231e-02 1.937156e-01 -2.851764e-01 -3.960564e-01 -6.517626e-02 4.923761e-01 < Transition dipole moment: 0 -> 2 3.491910e-02 6.442664e-02 1.359904e+00 1.361877e+00 8.875552e-02 1.637562e-01 3.456533e+00 3.461548e+00 < Transition dipole moment: 0 -> 3 1.617338e-01 1.345452e+00 -7.342873e-02 1.357126e+00 4.110863e-01 3.419800e+00 -1.866373e-01 3.449472e+00 < Transition dipole moment: 0 -> 4 -1.721278e-03 -9.014630e-02 -1.314297e-01 1.593834e-01 -4.375054e-03 -2.291291e-01 -3.340610e-01 4.051123e-01 < Transition dipole moment: 0 -> 5 -2.055527e-02 -1.358314e-02 -1.960316e-02 3.148500e-02 -5.224631e-02 -3.452490e-02 -4.982628e-02 8.002689e-02 < Transition dipole moment: 0 -> 6 -2.305585e-03 2.310067e-03 1.808456e-02 1.837671e-02 -5.860213e-03 5.871607e-03 4.596637e-02 4.670893e-02 < Transition dipole moment: 0 -> 7 -6.147443e-02 -5.559361e-03 1.585075e-01 1.701019e-01 -1.562524e-01 -1.413049e-02 4.028861e-01 4.323560e-01 < Transition dipole moment: 0 -> 8 -1.548396e+00 2.492120e-01 5.144380e-02 1.569166e+00 -3.935631e+00 6.334338e-01 1.307571e-01 3.988424e+00 < Transition dipole moment: 0 -> 9 5.794824e-02 2.816020e-02 6.840325e-01 6.870600e-01 1.472898e-01 7.157610e-02 1.738638e+00 1.746333e+00 < Transition dipole moment: 0 -> 10 -1.560040e-01 -6.352939e-01 2.334903e-02 6.545844e-01 -3.965226e-01 -1.614756e+00 5.934733e-02 1.663788e+00 < Transition dipole moment: 0 -> 11 4.355467e-02 1.168640e-01 -2.539717e-02 1.272762e-01 1.107049e-01 2.970387e-01 -6.455319e-02 3.235038e-01 < Transition dipole moment: 0 -> 12 -1.834042e-02 -1.984273e-02 -2.395968e-01 2.411156e-01 -4.661671e-02 -5.043520e-02 -6.089945e-01 6.128549e-01 < Transition dipole moment: 0 -> 13 1.238105e-03 3.459687e-03 -3.666017e-02 3.684386e-02 3.146949e-03 8.793648e-03 -9.318087e-02 9.364777e-02 < Transition dipole moment: 0 -> 14 -4.024185e-03 7.653248e-03 -4.163319e-03 9.596848e-03 -1.022846e-02 1.945262e-02 -1.058210e-02 2.439276e-02 < Transition dipole moment: 0 -> 15 -2.384230e-03 -1.762949e-03 2.170628e-03 3.674801e-03 -6.060109e-03 -4.480970e-03 5.517186e-03 9.340415e-03 < Transition dipole moment: 0 -> 16 7.418342e-03 -3.657106e-02 -6.124390e-01 6.135748e-01 1.885555e-02 -9.295438e-02 -1.556665e+00 1.559552e+00 < Transition dipole moment: 0 -> 17 -4.774490e-03 -6.667828e-01 4.853472e-02 6.685639e-01 -1.213555e-02 -1.694793e+00 1.233630e-01 1.699320e+00 < Transition dipole moment: 0 -> 18 4.170752e-03 6.200727e-02 1.738881e-02 6.453423e-02 1.060100e-02 1.576068e-01 4.419795e-02 1.640297e-01 < Transition dipole moment: 0 -> 19 -2.305769e-03 -2.433332e-02 -2.683933e-02 3.630119e-02 -5.860682e-03 -6.184913e-02 -6.821878e-02 9.226844e-02 < Transition dipole moment: 0 -> 20 -1.295665e-02 1.719985e-02 -1.332628e-02 2.532389e-02 -3.293254e-02 4.371767e-02 -3.387203e-02 6.436693e-02 < Transition dipole moment: 0 -> 21 4.027884e-01 6.159647e-02 1.869069e-02 4.078994e-01 1.023786e+00 1.565626e-01 4.750702e-02 1.036777e+00 < Transition dipole moment: 0 -> 22 -8.595610e-03 -2.069245e-03 -4.278321e-03 9.821930e-03 -2.184787e-02 -5.259497e-03 -1.087441e-02 2.496486e-02 < Transition dipole moment: 0 -> 23 1.363987e-02 -1.118099e-03 2.545666e-04 1.368799e-02 3.466910e-02 -2.841925e-03 6.470439e-04 3.479140e-02 < Transition dipole moment: 0 -> 24 -2.466772e-03 5.373870e-03 1.708608e-02 1.808031e-02 -6.269909e-03 1.365902e-02 4.342849e-02 4.595557e-02 < Transition dipole moment: 0 -> 25 -1.100990e-03 1.533013e-02 -3.838539e-02 4.134807e-02 -2.798437e-03 3.896532e-02 -9.756594e-02 1.050963e-01 < Transition dipole moment: 0 -> 26 -1.988173e-03 5.534196e-04 2.511382e-03 3.250560e-03 -5.053432e-03 1.406653e-03 6.383298e-03 8.262102e-03 < Transition dipole moment: 0 -> 27 3.282572e-03 4.607753e-02 -1.456174e-01 1.527689e-01 8.343468e-03 1.171174e-01 -3.701226e-01 3.883000e-01 < Transition dipole moment: 0 -> 28 -1.923176e-02 8.895843e-02 7.438219e-01 7.493694e-01 -4.888226e-02 2.261098e-01 1.890607e+00 1.904707e+00 < Transition dipole moment: 0 -> 29 -9.476871e-02 6.247313e-01 -8.072546e-02 6.370140e-01 -2.408781e-01 1.587909e+00 -2.051837e-01 1.619128e+00 < Transition dipole moment: 0 -> 30 1.236353e-01 3.131871e-01 1.512769e-02 3.370470e-01 3.142495e-01 7.960425e-01 3.845077e-02 8.566883e-01 < Transition dipole moment: 0 -> 31 4.260564e-02 1.232832e-01 6.365495e-02 1.451411e-01 1.082928e-01 3.133546e-01 1.617948e-01 3.689119e-01 < Transition dipole moment: 0 -> 32 1.071740e-02 -3.013672e-03 1.966960e-02 2.260172e-02 2.724091e-02 -7.659993e-03 4.999514e-02 5.744786e-02 < Transition dipole moment: 0 -> 33 -5.038649e-03 -4.491767e-02 1.041105e-01 1.134988e-01 -1.280697e-02 -1.141694e-01 2.646225e-01 2.884852e-01 < Transition dipole moment: 0 -> 34 3.299359e-02 3.172709e-01 -1.385058e-01 3.477546e-01 8.386136e-02 8.064224e-01 -3.520468e-01 8.839043e-01 < Transition dipole moment: 0 -> 35 -1.485611e-02 -1.466934e-01 -2.668632e-01 3.048863e-01 -3.776046e-02 -3.728576e-01 -6.782988e-01 7.749438e-01 < Transition dipole moment: 0 -> 36 3.944739e-02 4.831291e-04 1.028388e-03 3.946375e-02 1.002653e-01 1.227992e-03 2.613901e-03 1.003069e-01 < Transition dipole moment: 0 -> 37 2.750433e-02 4.396740e-04 5.779544e-03 2.810844e-02 6.990904e-02 1.117540e-03 1.469014e-02 7.144454e-02 < Transition dipole moment: 0 -> 38 5.671412e-02 1.273098e-03 6.595726e-04 5.673224e-02 1.441529e-01 3.235894e-03 1.676467e-03 1.441990e-01 < Transition dipole moment: 0 -> 39 1.083215e+00 -2.031301e-02 -2.603075e-03 1.083408e+00 2.753258e+00 -5.163053e-02 -6.616358e-03 2.753750e+00 < Transition dipole moment: 0 -> 40 2.786795e-02 3.662244e-04 7.785266e-03 2.893730e-02 7.083328e-02 9.308498e-04 1.978818e-02 7.355129e-02 < Transition dipole moment: 0 -> 41 1.252943e-03 4.687931e-03 2.592783e-03 5.501735e-03 3.184664e-03 1.191553e-02 6.590199e-03 1.398402e-02 < Transition dipole moment: 0 -> 42 8.011852e-02 -5.683568e-03 3.299042e-04 8.032054e-02 2.036410e-01 -1.444619e-02 8.385329e-04 2.041545e-01 < Transition dipole moment: 0 -> 43 1.040282e+00 -1.201153e-02 2.953191e-03 1.040355e+00 2.644133e+00 -3.053027e-02 7.506265e-03 2.644320e+00 < Transition dipole moment: 0 -> 44 -3.741234e-02 -1.810740e-02 -2.384890e-01 2.420838e-01 -9.509271e-02 -4.602443e-02 -6.061788e-01 6.153159e-01 < Transition dipole moment: 0 -> 45 -1.544117e-01 -2.241326e-01 1.371960e-02 2.725190e-01 -3.924755e-01 -5.696884e-01 3.487175e-02 6.926745e-01 < Transition dipole moment: 0 -> 46 3.798848e-02 4.156483e-03 4.157001e-03 3.844063e-02 9.655711e-02 1.056473e-02 1.056604e-02 9.770635e-02 < Transition dipole moment: 0 -> 47 -7.926581e-01 3.559826e-02 4.900281e-03 7.934722e-01 -2.014736e+00 9.048177e-02 1.245527e-02 2.016805e+00 < Transition dipole moment: 0 -> 48 2.486377e-03 -4.422378e-03 -6.939384e-03 8.596194e-03 6.319740e-03 -1.124057e-02 -1.763816e-02 2.184935e-02 < Transition dipole moment: 0 -> 49 -9.993881e-04 5.018606e-03 -3.462948e-03 6.178769e-03 -2.540192e-03 1.275603e-02 -8.801937e-03 1.570487e-02 > Transition dipole moment: 0 -> 1 -1.443763e-03 2.036392e-05 -3.043715e-06 1.443910e-03 -3.669681e-03 5.175992e-05 -7.736354e-06 3.670055e-03 > Transition dipole moment: 0 -> 2 -3.390284e-02 4.336494e-04 -3.377898e-04 3.390729e-02 -8.617243e-02 1.102227e-03 -8.585762e-04 8.618376e-02 > Transition dipole moment: 0 -> 3 -1.063280e-02 -7.681292e-05 -3.498217e-03 1.119374e-02 -2.702589e-02 -1.952390e-04 -8.891583e-03 2.845166e-02 > Transition dipole moment: 0 -> 4 -1.149891e+00 1.651181e-02 -6.820073e-03 1.150030e+00 -2.922732e+00 4.196885e-02 -1.733490e-02 2.923084e+00 > Transition dipole moment: 0 -> 5 6.314473e-02 -8.205170e-02 -1.482879e-01 1.808564e-01 1.604979e-01 -2.085547e-01 -3.769104e-01 4.596913e-01 > Transition dipole moment: 0 -> 6 6.389648e-02 -1.546554e-01 7.224796e-02 1.822658e-01 1.624087e-01 -3.930949e-01 1.836360e-01 4.632735e-01 > Transition dipole moment: 0 -> 7 -2.971319e-02 6.417293e-04 -1.651148e-03 2.976595e-02 -7.552340e-02 1.631114e-03 -4.196801e-03 7.565751e-02 > Transition dipole moment: 0 -> 8 -1.291157e-01 3.318789e-04 6.619789e-04 1.291179e-01 -3.281796e-01 8.435522e-04 1.682583e-03 3.281850e-01 > Transition dipole moment: 0 -> 9 6.294956e-02 -1.027179e-04 -9.130485e-04 6.295626e-02 1.600018e-01 -2.610828e-04 -2.320738e-03 1.600189e-01 > Transition dipole moment: 0 -> 10 1.347906e-03 -1.478625e-03 -8.219501e-03 8.459514e-03 3.426036e-03 -3.758290e-03 -2.089189e-02 2.150194e-02 > Transition dipole moment: 0 -> 11 5.975126e-03 -6.201076e-03 2.185347e-03 8.884325e-03 1.518726e-02 -1.576157e-02 5.554600e-03 2.258171e-02 > Transition dipole moment: 0 -> 12 -1.166615e-03 -2.450682e-03 -3.822754e-02 3.832377e-02 -2.965241e-03 -6.229015e-03 -9.716473e-02 9.740933e-02 > Transition dipole moment: 0 -> 13 1.558243e-01 6.445116e-01 -2.873295e-02 6.637032e-01 3.960660e-01 1.638185e+00 -7.303188e-02 1.686966e+00 > Transition dipole moment: 0 -> 14 2.801401e-03 4.299282e-02 -7.622429e-03 4.375308e-02 7.120453e-03 1.092769e-01 -1.937429e-02 1.112093e-01 > Transition dipole moment: 0 -> 15 -9.799314e-03 1.011674e-01 -1.423262e-03 1.016509e-01 -2.490738e-02 2.571420e-01 -3.617573e-03 2.583708e-01 > Transition dipole moment: 0 -> 16 2.946100e-02 -2.255303e-02 9.209363e-02 9.928658e-02 7.488240e-02 -5.732409e-02 2.340787e-01 2.523614e-01 > Transition dipole moment: 0 -> 17 -4.110906e-02 1.474659e-02 2.070220e-01 2.115787e-01 -1.044888e-01 3.748210e-02 5.261976e-01 5.377795e-01 > Transition dipole moment: 0 -> 18 5.031514e-02 -4.422128e-02 3.271464e-02 7.454785e-02 1.278883e-01 -1.123993e-01 8.315233e-02 1.894818e-01 > Transition dipole moment: 0 -> 19 3.494071e-02 -4.439791e-02 1.461812e-01 1.567194e-01 8.881044e-02 -1.128483e-01 3.715557e-01 3.983412e-01 > Transition dipole moment: 0 -> 20 -7.802671e-02 9.068792e-02 4.303374e-02 1.271392e-01 -1.983241e-01 2.305057e-01 1.093809e-01 3.231556e-01 > Transition dipole moment: 0 -> 21 -1.968432e-01 2.664043e-01 1.302945e-02 3.314940e-01 -5.003256e-01 6.771323e-01 3.311757e-02 8.425738e-01 > Transition dipole moment: 0 -> 22 3.994867e-01 -6.705750e-02 -6.799233e-03 4.051328e-01 1.015394e+00 -1.704432e-01 -1.728193e-02 1.029745e+00 > Transition dipole moment: 0 -> 23 -9.469103e-03 1.682551e-04 1.461679e-01 1.464744e-01 -2.406806e-02 4.276620e-04 3.715218e-01 3.723008e-01 > Transition dipole moment: 0 -> 24 1.534079e-02 -1.191426e-03 -2.057362e-02 2.569111e-02 3.899240e-02 -3.028303e-03 -5.229293e-02 6.530029e-02 > Transition dipole moment: 0 -> 25 4.803985e-02 -7.680035e-02 -6.935775e-03 9.085277e-02 1.221052e-01 -1.952071e-01 -1.762898e-02 2.309248e-01 > Transition dipole moment: 0 -> 26 2.352732e-01 -1.049006e-01 -7.922800e-03 2.577215e-01 5.980050e-01 -2.666307e-01 -2.013775e-02 6.550629e-01 > Transition dipole moment: 0 -> 27 7.359121e-02 1.684697e-02 1.294504e-03 7.550604e-02 1.870502e-01 4.282074e-02 3.290301e-03 1.919173e-01 > Transition dipole moment: 0 -> 28 3.487095e-03 -3.117483e-03 -8.615678e-02 8.628365e-02 8.863312e-03 -7.923852e-03 -2.189887e-01 2.193112e-01 > Transition dipole moment: 0 -> 29 2.077605e-02 3.371983e-03 7.376577e-03 2.230310e-02 5.280745e-02 8.570727e-03 1.874939e-02 5.668883e-02 > Transition dipole moment: 0 -> 30 1.267704e-02 -4.500685e-04 -1.707682e-02 2.127270e-02 3.222184e-02 -1.143960e-03 -4.340497e-02 5.406983e-02 > Transition dipole moment: 0 -> 31 3.013106e-01 -6.850586e-03 4.813119e-03 3.014269e-01 7.658554e-01 -1.741246e-02 1.223373e-02 7.661510e-01 > Transition dipole moment: 0 -> 32 -5.852941e-03 -2.316687e-04 8.320434e-02 8.341027e-02 -1.487670e-02 -5.888433e-04 2.114844e-01 2.120078e-01 > Transition dipole moment: 0 -> 33 8.929936e-02 -6.753128e-02 -1.639346e-03 1.119711e-01 2.269764e-01 -1.716474e-01 -4.166804e-03 2.846023e-01 > Transition dipole moment: 0 -> 34 -1.255000e-04 4.729957e-03 -1.217617e-01 1.218536e-01 -3.189892e-04 1.202235e-02 -3.094875e-01 3.097211e-01 > Transition dipole moment: 0 -> 35 1.885309e-02 3.615100e-02 2.194655e-02 4.630318e-02 4.791977e-02 9.188668e-02 5.578257e-02 1.176910e-01 > Transition dipole moment: 0 -> 36 -6.683062e-02 -2.831743e-02 4.697131e-03 7.273426e-02 -1.698665e-01 -7.197573e-02 1.193892e-02 1.848721e-01 > Transition dipole moment: 0 -> 37 1.808870e-02 6.999725e-03 1.401915e-02 2.393186e-02 4.597689e-02 1.779153e-02 3.563314e-02 6.082873e-02 > Transition dipole moment: 0 -> 38 6.310951e-03 -3.326115e-03 5.048502e-04 7.151644e-03 1.604084e-02 -8.454142e-03 1.283202e-03 1.817767e-02 > Transition dipole moment: 0 -> 39 -2.976464e-02 1.952771e-02 4.613128e-04 3.560166e-02 -7.565419e-02 4.963451e-02 1.172540e-03 9.049042e-02 > Transition dipole moment: 0 -> 40 -6.360707e-01 -5.211056e-02 6.457149e-03 6.382344e-01 -1.616731e+00 -1.324519e-01 1.641244e-02 1.622230e+00 > Transition dipole moment: 0 -> 41 1.789310e-02 8.139041e-04 -1.941375e-01 1.949621e-01 4.547972e-02 2.068738e-03 -4.934485e-01 4.955443e-01 > Transition dipole moment: 0 -> 42 -2.898972e-01 2.815297e-01 1.058024e-03 4.041046e-01 -7.368454e-01 7.155772e-01 2.689228e-03 1.027132e+00 > Transition dipole moment: 0 -> 43 4.117383e-01 -1.273904e-02 -3.985830e-03 4.119546e-01 1.046535e+00 -3.237942e-02 -1.013097e-02 1.047084e+00 > Transition dipole moment: 0 -> 44 -3.682840e-03 2.379447e-02 1.529802e-01 1.548635e-01 -9.360847e-03 6.047951e-02 3.888370e-01 3.936237e-01 > Transition dipole moment: 0 -> 45 -1.185067e-02 1.529588e-01 -3.511184e-02 1.573838e-01 -3.012141e-02 3.887825e-01 -8.924543e-02 4.000298e-01 > Transition dipole moment: 0 -> 46 1.342624e-02 1.545389e-02 5.062770e-01 5.066908e-01 3.412610e-02 3.927987e-02 1.286828e+00 1.287880e+00 > Transition dipole moment: 0 -> 47 -4.216862e-01 -4.536466e-02 2.365583e-03 4.241259e-01 -1.071820e+00 -1.153055e-01 6.012713e-03 1.078021e+00 > Transition dipole moment: 0 -> 48 1.153765e-02 7.494010e-04 -1.457515e-01 1.462094e-01 2.932579e-02 1.904788e-03 -3.704635e-01 3.716273e-01 > Transition dipole moment: 0 -> 49 -1.437315e-01 2.067189e-01 -1.326027e-03 2.517800e-01 -3.653291e-01 5.254270e-01 -3.370425e-03 6.399612e-01 < Core kinetic: 1.471669e-05 4.004646e-04 < Core repulsion: 2.185468e+01 5.947008e+02 > Core kinetic: 1.860823e-02 5.063598e-01 > Core repulsion: 2.182791e+01 5.939725e+02 < (inc. core rep.): -1.185672e+01 -3.226404e+02 < Total: -1.185671e+01 -3.226400e+02 < Error: -1.493673e-07 -4.064525e-06 > (inc. core rep.): 4.058735e+00 1.104447e+02 > Total: 4.077343e+00 1.109510e+02 > Error: 1.364528e-02 3.713101e-01 < Atom coordinates: 0 C 4.237554e-05 3.777288e-02 -4.131367e-06 2.242417e-05 1.998855e-02 -2.186225e-06 < Atom coordinates: 1 C 2.822827e+00 -2.833333e-02 3.779563e-03 1.493776e+00 -1.499335e-02 2.000059e-03 < Atom coordinates: 2 H -6.615366e-01 1.967537e+00 1.886995e-03 -3.500701e-01 1.041176e+00 9.985548e-04 < Atom coordinates: 3 H -6.956646e-01 -9.835500e-01 -1.738469e+00 -3.681298e-01 -5.204723e-01 -9.199580e-01 < Atom coordinates: 4 H -6.992797e-01 -9.841492e-01 1.703747e+00 -3.700429e-01 -5.207893e-01 9.015842e-01 < Atom coordinates: 5 H 3.499683e+00 9.826496e-01 -1.702080e+00 1.851952e+00 5.199958e-01 -9.007020e-01 < Atom coordinates: 6 H 3.458307e+00 9.902083e-01 1.719655e+00 1.830057e+00 5.239956e-01 9.100023e-01 < Atom coordinates: 7 H 3.514999e+00 -1.965595e+00 6.472961e-07 1.860057e+00 -1.040148e+00 3.425343e-07 > Atom coordinates: 0 C -4.062835e-05 3.782592e-02 -1.540078e-06 -2.149960e-05 2.001662e-02 -8.149744e-07 > Atom coordinates: 1 C 2.823121e+00 -2.835853e-02 3.779318e-03 1.493931e+00 -1.500668e-02 1.999929e-03 > Atom coordinates: 2 H -6.645171e-01 1.971249e+00 1.870890e-03 -3.516473e-01 1.043140e+00 9.900325e-04 > Atom coordinates: 3 H -6.988088e-01 -9.856360e-01 -1.741544e+00 -3.697937e-01 -5.215761e-01 -9.215856e-01 > Atom coordinates: 4 H -7.024537e-01 -9.862759e-01 1.706778e+00 -3.717225e-01 -5.219147e-01 9.031880e-01 > Atom coordinates: 5 H 3.501965e+00 9.856800e-01 -1.707124e+00 1.853160e+00 5.215994e-01 -9.033710e-01 > Atom coordinates: 6 H 3.460478e+00 9.932570e-01 1.724736e+00 1.831206e+00 5.256089e-01 9.126909e-01 > Atom coordinates: 7 H 3.517326e+00 -1.971506e+00 -3.338777e-06 1.861289e+00 -1.043276e+00 -1.766805e-06 < Center of Mass: 1.409688e+00 4.008515e-03 9.965588e-04 7.459748e-01 2.121215e-03 5.273562e-04 > Center of Mass: 1.409688e+00 4.008511e-03 9.965585e-04 7.459748e-01 2.121213e-03 5.273560e-04 < Atom momenta: 0 C 3.589753e-03 -1.832411e-03 -3.499077e-04 2.991114e-01 -1.526833e-01 -2.915560e-02 < Atom momenta: 1 C -3.912468e-03 1.063483e-03 9.408082e-06 -3.260013e-01 8.861329e-02 7.839161e-04 < Atom momenta: 2 H -9.413172e-04 1.014592e-03 -1.938895e-05 -7.843402e-02 8.453959e-02 -1.615559e-03 < Atom momenta: 3 H -4.008978e-04 3.725998e-04 5.634314e-04 -3.340428e-02 3.104639e-02 4.694718e-02 < Atom momenta: 4 H -5.761113e-04 1.432223e-04 -2.122872e-04 -4.800371e-02 1.193381e-02 -1.768855e-02 < Atom momenta: 5 H 7.032836e-04 -5.692957e-05 -2.662583e-05 5.860018e-02 -4.743582e-03 -2.218562e-03 < Atom momenta: 6 H 7.696206e-04 -5.856906e-05 3.076775e-05 6.412762e-02 -4.880190e-03 2.563683e-03 < Atom momenta: 7 H 7.681376e-04 -6.459874e-04 4.602420e-06 6.400406e-02 -5.382605e-02 3.834906e-04 > Atom momenta: 0 C -3.419487e-03 2.664055e-03 -1.289798e-04 -2.849243e-01 2.219789e-01 -1.074707e-02 > Atom momenta: 1 C 2.101009e-02 -1.071774e-03 -1.133558e-05 1.750638e+00 -8.930418e-02 -9.445220e-04 > Atom momenta: 2 H -2.211130e-02 2.735516e-02 -1.337296e-04 -1.842395e+00 2.279333e+00 -1.114285e-02 > Atom momenta: 3 H -2.273657e-02 -1.443494e-02 -2.126652e-02 -1.894495e+00 -1.202772e+00 -1.772005e+00 > Atom momenta: 4 H -2.312285e-02 -1.495204e-02 2.129780e-02 -1.926681e+00 -1.245859e+00 1.774611e+00 > Atom momenta: 5 H 1.690992e-02 2.146295e-02 -3.584319e-02 1.408997e+00 1.788372e+00 -2.986587e+00 > Atom momenta: 6 H 1.618009e-02 2.159119e-02 3.610979e-02 1.348185e+00 1.799057e+00 3.008801e+00 > Atom momenta: 7 H 1.729012e-02 -4.261460e-02 -2.383406e-05 1.440676e+00 -3.550806e+00 -1.985941e-03 < Energy of MO: 0 occ -1.267323e+00 -3.448590e+01 < Energy of MO: 1 occ -8.274338e-01 -2.251580e+01 < Energy of MO: 2 occ -5.676584e-01 -1.544689e+01 < Energy of MO: 3 occ -5.623167e-01 -1.530154e+01 < Energy of MO: 4 occ -4.990546e-01 -1.358008e+01 < Energy of MO: 5 occ -4.427823e-01 -1.204882e+01 < Energy of MO: 6 occ -4.364618e-01 -1.187683e+01 < Energy of MO: 7 unocc 1.458194e-01 3.967979e+00 < Energy of MO: 8 unocc 1.466641e-01 3.990966e+00 < Energy of MO: 9 unocc 1.509306e-01 4.107064e+00 < Energy of MO: 10 unocc 1.540616e-01 4.192264e+00 < Energy of MO: 11 unocc 1.736550e-01 4.725431e+00 < Energy of MO: 12 unocc 1.783177e-01 4.852311e+00 < Energy of MO: 13 unocc 1.840065e-01 5.007111e+00 > Energy of MO: 0 occ -3.500507e+00 -9.525440e+01 > Energy of MO: 1 occ -3.058238e+00 -8.321955e+01 > Energy of MO: 2 occ -2.778903e+00 -7.561841e+01 > Energy of MO: 3 occ -2.777076e+00 -7.556869e+01 > Energy of MO: 4 occ -2.682519e+00 -7.299563e+01 > Energy of MO: 5 occ -2.623958e+00 -7.140210e+01 > Energy of MO: 6 occ -2.556579e+00 -6.956860e+01 > Energy of MO: 7 unocc -2.496436e+00 -6.793203e+01 > Energy of MO: 8 unocc -2.476776e+00 -6.739703e+01 > Energy of MO: 9 unocc -2.474784e+00 -6.734285e+01 > Energy of MO: 10 unocc -2.412765e+00 -6.565520e+01 > Energy of MO: 11 unocc -2.073086e+00 -5.641200e+01 > Energy of MO: 12 unocc -2.016783e+00 -5.487990e+01 > Energy of MO: 13 unocc -1.997562e+00 -5.435686e+01 < Electronic energy(SCF): -1.212597e+01 -3.299671e+02 > Electronic energy(SCF): 4.086340e+00 1.111959e+02 < Core repulsion energy: 2.185451e+01 5.946963e+02 > Core repulsion energy: 2.180702e+01 5.934041e+02 < Total Dipole moment(SCF): -1.741881e-02 -3.255140e-02 -1.356581e-02 3.933243e-02 -4.427421e-02 -8.273742e-02 -3.448087e-02 9.997308e-02 > Total Dipole moment(SCF): 6.604366e+00 -1.655409e-01 -1.818532e-02 6.606465e+00 1.678663e+01 -4.207631e-01 -4.622249e-02 1.679196e+01 < Electronic Dipole moment(SCF): 1.021447e-02 -2.134363e-02 5.219918e-04 2.366767e-02 2.596259e-02 -5.425011e-02 1.326771e-03 6.015722e-02 > Electronic Dipole moment(SCF): 6.634975e+00 -1.539409e-01 -4.064333e-03 6.636762e+00 1.686443e+01 -3.912787e-01 -1.033051e-02 1.686897e+01 < Core Dipole moment: -2.763328e-02 -1.120777e-02 -1.408781e-02 3.297997e-02 -7.023680e-02 -2.848731e-02 -3.580764e-02 8.382673e-02 > Core Dipole moment: -3.060941e-02 -1.160006e-02 -1.412099e-02 3.564968e-02 -7.780137e-02 -2.948442e-02 -3.589198e-02 9.061246e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.173979e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.159539e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 4.160188e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 3.676715e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 3.744491e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 3.752350e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 3.743958e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 4.257485e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -6.813246e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.530438e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Excitation energies: 1 2.692363e-01 7.326352e+00 -6.096842e-01 (6 -> 8) < Excitation energies: 2 2.853524e-01 7.764896e+00 8.577323e-01 (6 -> 7) < Excitation energies: 3 2.895581e-01 7.879340e+00 -7.910549e-01 (5 -> 7) < Excitation energies: 4 2.934308e-01 7.984721e+00 7.674555e-01 (6 -> 10) < Excitation energies: 5 2.951222e-01 8.030748e+00 5.757479e-01 (6 -> 12) < Excitation energies: 6 3.012160e-01 8.196570e+00 5.903424e-01 (5 -> 13) < Excitation energies: 7 3.232008e-01 8.794812e+00 7.115937e-01 (6 -> 9) < Excitation energies: 8 3.247836e-01 8.837883e+00 8.520134e-01 (4 -> 7) < Excitation energies: 9 3.350561e-01 9.117414e+00 8.499645e-01 (6 -> 11) < Excitation energies: 10 3.402868e-01 9.259750e+00 8.917771e-01 (5 -> 11) < Excitation energies: 11 3.425729e-01 9.321959e+00 5.919940e-01 (5 -> 9) < Excitation energies: 12 3.464378e-01 9.427128e+00 5.811243e-01 (5 -> 8) < Excitation energies: 13 3.490639e-01 9.498588e+00 6.902253e-01 (5 -> 12) < Excitation energies: 14 3.606710e-01 9.814435e+00 5.940586e-01 (6 -> 12) < Excitation energies: 15 3.618183e-01 9.845656e+00 6.404252e-01 (6 -> 13) < Excitation energies: 16 3.880149e-01 1.055851e+01 8.842108e-01 (4 -> 8) < Excitation energies: 17 3.940834e-01 1.072364e+01 9.005243e-01 (4 -> 9) < Excitation energies: 18 4.002411e-01 1.089120e+01 8.973934e-01 (4 -> 10) < Excitation energies: 19 4.018798e-01 1.093579e+01 9.721980e-01 (4 -> 12) < Excitation energies: 20 4.052764e-01 1.102822e+01 9.667132e-01 (4 -> 13) < Excitation energies: 21 4.123310e-01 1.122019e+01 8.585567e-01 (4 -> 11) < Excitation energies: 22 4.336875e-01 1.180133e+01 -7.770447e-01 (3 -> 7) < Excitation energies: 23 4.391814e-01 1.195083e+01 7.684206e-01 (2 -> 7) < Excitation energies: 24 4.635199e-01 1.261312e+01 8.277394e-01 (3 -> 8) < Excitation energies: 25 4.691079e-01 1.276518e+01 7.576230e-01 (3 -> 9) < Excitation energies: 26 4.719578e-01 1.284273e+01 7.533227e-01 (2 -> 8) < Excitation energies: 27 4.755445e-01 1.294033e+01 8.444891e-01 (2 -> 9) < Excitation energies: 28 4.765302e-01 1.296715e+01 8.285771e-01 (3 -> 10) < Excitation energies: 29 4.811506e-01 1.309288e+01 6.634447e-01 (2 -> 10) < Excitation energies: 30 4.873545e-01 1.326170e+01 5.367709e-01 (3 -> 12) < Excitation energies: 31 4.887707e-01 1.330023e+01 7.918156e-01 (3 -> 11) < Excitation energies: 32 4.931790e-01 1.342019e+01 8.266190e-01 (2 -> 11) < Excitation energies: 33 4.949608e-01 1.346868e+01 -7.418885e-01 (2 -> 12) < Excitation energies: 34 5.032630e-01 1.369459e+01 7.217656e-01 (2 -> 13) < Excitation energies: 35 5.036181e-01 1.370426e+01 6.331526e-01 (3 -> 13) < Excitation energies: 36 7.092407e-01 1.929958e+01 9.185145e-01 (1 -> 7) < Excitation energies: 37 7.140293e-01 1.942988e+01 9.316589e-01 (1 -> 8) < Excitation energies: 38 7.171405e-01 1.951454e+01 9.470365e-01 (1 -> 9) < Excitation energies: 39 7.269464e-01 1.978138e+01 9.553927e-01 (1 -> 10) < Excitation energies: 40 7.439461e-01 2.024397e+01 9.832983e-01 (1 -> 12) < Excitation energies: 41 7.468275e-01 2.032237e+01 9.737689e-01 (1 -> 11) < Excitation energies: 42 7.477666e-01 2.034793e+01 9.749943e-01 (1 -> 13) < Excitation energies: 43 1.107604e+00 3.013968e+01 -7.766833e-01 (0 -> 7) < Excitation energies: 44 1.148980e+00 3.126559e+01 9.365592e-01 (0 -> 8) < Excitation energies: 45 1.152957e+00 3.137380e+01 9.475566e-01 (0 -> 9) < Excitation energies: 46 1.162326e+00 3.162876e+01 9.566013e-01 (0 -> 10) < Excitation energies: 47 1.171323e+00 3.187358e+01 8.385203e-01 (0 -> 11) < Excitation energies: 48 1.176310e+00 3.200927e+01 9.933830e-01 (0 -> 12) < Excitation energies: 49 1.181387e+00 3.214743e+01 9.928439e-01 (0 -> 13) > Excitation energies: 1 -5.273563e-02 -1.435021e+00 1.221121e-03 (6 -> 7) > Excitation energies: 2 -3.733924e-02 -1.016060e+00 2.916383e-02 (6 -> 7) > Excitation energies: 3 -1.833079e-02 -4.988101e-01 2.362841e-02 (6 -> 8) > Excitation energies: 4 2.697687e-02 7.340838e-01 9.727177e-01 (6 -> 7) > Excitation energies: 5 4.203435e-02 1.143822e+00 9.412653e-01 (6 -> 8) > Excitation energies: 6 4.310906e-02 1.173067e+00 9.414742e-01 (6 -> 9) > Excitation energies: 7 8.214806e-02 2.235380e+00 2.243146e-02 (6 -> 7) > Excitation energies: 8 8.500286e-02 2.313064e+00 9.559387e-02 (6 -> 7) > Excitation energies: 9 1.539293e-01 4.188663e+00 8.867503e-02 (6 -> 11) > Excitation energies: 10 1.907276e-01 5.190002e+00 3.943576e-02 (6 -> 8) > Excitation energies: 11 1.922824e-01 5.232312e+00 4.100496e-02 (6 -> 9) > Excitation energies: 12 2.038661e-01 5.547523e+00 1.647476e-01 (6 -> 10) > Excitation energies: 13 2.589737e-01 7.047089e+00 9.186263e-01 (5 -> 11) > Excitation energies: 14 2.774035e-01 7.548594e+00 5.572724e-02 (5 -> 11) > Excitation energies: 15 2.803555e-01 7.628922e+00 1.138106e-01 (5 -> 11) > Excitation energies: 16 2.988006e-01 8.130842e+00 2.561806e-01 (5 -> 12) > Excitation energies: 17 3.003291e-01 8.172435e+00 5.981114e-01 (5 -> 12) > Excitation energies: 18 3.008686e-01 8.187118e+00 -1.131971e-01 (5 -> 13) > Excitation energies: 19 3.012870e-01 8.198502e+00 6.598575e-01 (5 -> 12) > Excitation energies: 20 3.027561e-01 8.238480e+00 1.921025e-01 (5 -> 13) > Excitation energies: 21 3.035345e-01 8.259659e+00 6.754607e-01 (5 -> 13) > Excitation energies: 22 3.393756e-01 9.234955e+00 5.621835e-01 (6 -> 11) > Excitation energies: 23 3.488752e-01 9.493454e+00 9.244897e-01 (6 -> 12) > Excitation energies: 24 3.628631e-01 9.874088e+00 8.801920e-02 (5 -> 10) > Excitation energies: 25 3.682009e-01 1.001934e+01 8.795895e-01 (6 -> 13) > Excitation energies: 26 4.116723e-01 1.120226e+01 6.070041e-01 (6 -> 11) > Excitation energies: 27 4.883465e-01 1.328869e+01 2.602086e-01 (4 -> 11) > Excitation energies: 28 5.312391e-01 1.445587e+01 1.691002e-01 (4 -> 12) > Excitation energies: 29 5.481994e-01 1.491739e+01 8.154148e-02 (4 -> 11) > Excitation energies: 30 5.493403e-01 1.494843e+01 4.323783e-02 (4 -> 11) > Excitation energies: 31 5.601524e-01 1.524264e+01 9.241162e-01 (4 -> 11) > Excitation energies: 32 5.875566e-01 1.598836e+01 9.205179e-01 (4 -> 12) > Excitation energies: 33 6.048784e-01 1.645971e+01 9.239951e-01 (4 -> 13) > Excitation energies: 34 6.972933e-01 1.897447e+01 7.351584e-01 (3 -> 11) > Excitation energies: 35 7.026344e-01 1.911981e+01 7.340218e-01 (2 -> 11) > Excitation energies: 36 7.554056e-01 2.055580e+01 7.944990e-01 (3 -> 12) > Excitation energies: 37 7.588666e-01 2.064998e+01 7.935932e-01 (2 -> 12) > Excitation energies: 38 7.726070e-01 2.102388e+01 -7.300323e-01 (3 -> 13) > Excitation energies: 39 7.781878e-01 2.117574e+01 7.287286e-01 (2 -> 13) > Excitation energies: 40 8.680984e-01 2.362235e+01 9.345309e-01 (1 -> 11) > Excitation energies: 41 8.923153e-01 2.428133e+01 9.434648e-01 (1 -> 12) > Excitation energies: 42 9.114459e-01 2.480190e+01 9.226300e-01 (1 -> 13) > Excitation energies: 43 9.760487e-01 2.655985e+01 9.738463e-01 (0 -> 7) > Excitation energies: 44 1.006582e+00 2.739071e+01 9.934338e-01 (0 -> 8) > Excitation energies: 45 1.008212e+00 2.743507e+01 9.941491e-01 (0 -> 9) > Excitation energies: 46 1.042540e+00 2.836919e+01 9.848560e-01 (0 -> 10) > Excitation energies: 47 1.380127e+00 3.755546e+01 9.848980e-01 (0 -> 11) > Excitation energies: 48 1.425496e+00 3.879002e+01 9.785691e-01 (0 -> 12) > Excitation energies: 49 1.444124e+00 3.929693e+01 9.770553e-01 (0 -> 13) < Total dipole moment: 0 -1.741881e-02 -3.255140e-02 -1.356581e-02 3.933243e-02 -4.427421e-02 -8.273742e-02 -3.448087e-02 9.997308e-02 < Total dipole moment: 1 -2.471743e-02 -8.147414e-02 -1.664019e-02 8.675185e-02 -6.282545e-02 -2.070867e-01 -4.229516e-02 2.205013e-01 < Total dipole moment: 2 -3.821037e-02 -3.823993e-02 -3.511586e-02 6.446277e-02 -9.712109e-02 -9.719623e-02 -8.925564e-02 1.638480e-01 < Total dipole moment: 3 -9.072323e-02 -5.098852e-02 -3.993972e-02 1.114707e-01 -2.305955e-01 -1.295999e-01 -1.015167e-01 2.833303e-01 < Total dipole moment: 4 1.038837e-01 8.445574e-02 2.364732e-02 1.359551e-01 2.640461e-01 2.146651e-01 6.010550e-02 3.455635e-01 < Total dipole moment: 5 6.102867e-02 4.000065e-02 9.197718e-03 7.354692e-02 1.551194e-01 1.016715e-01 2.337827e-02 1.869377e-01 < Total dipole moment: 6 1.571573e-02 2.934323e-02 5.757746e-03 3.378107e-02 3.994542e-02 7.458306e-02 1.463473e-02 8.586294e-02 < Total dipole moment: 7 -1.875296e-02 -1.120722e-01 -9.850718e-03 1.140565e-01 -4.766528e-02 -2.848591e-01 -2.503803e-02 2.899027e-01 < Total dipole moment: 8 -1.012347e-01 -6.524536e-02 -5.403057e-02 1.320027e-01 -2.573129e-01 -1.658372e-01 -1.373320e-01 3.355175e-01 < Total dipole moment: 9 1.864834e-02 -1.606294e-02 -4.830031e-03 2.508202e-02 4.739937e-02 -4.082793e-02 -1.227672e-02 6.375216e-02 < Total dipole moment: 10 -3.562586e-02 -3.156517e-02 -5.662650e-03 4.793357e-02 -9.055193e-02 -8.023067e-02 -1.439302e-02 1.218350e-01 < Total dipole moment: 11 -4.570456e-02 -1.008399e-01 -1.988877e-02 1.124862e-01 -1.161694e-01 -2.563094e-01 -5.055221e-02 2.859115e-01 < Total dipole moment: 12 -2.255399e-02 -8.321955e-02 -1.796308e-02 8.807297e-02 -5.732653e-02 -2.115230e-01 -4.565759e-02 2.238592e-01 < Total dipole moment: 13 1.792349e-02 -2.099120e-02 -2.137756e-03 2.768486e-02 4.555696e-02 -5.335432e-02 -5.433635e-03 7.036792e-02 < Total dipole moment: 14 4.486722e-02 1.895196e-02 8.351257e-03 4.941647e-02 1.140411e-01 4.817108e-02 2.122678e-02 1.256042e-01 < Total dipole moment: 15 4.694213e-02 8.064601e-03 7.109114e-03 4.815746e-02 1.193150e-01 2.049818e-02 1.806957e-02 1.224041e-01 < Total dipole moment: 16 -6.392741e-02 -5.445954e-02 -5.513472e-02 1.004609e-01 -1.624873e-01 -1.384224e-01 -1.401385e-01 2.553462e-01 < Total dipole moment: 17 -5.633131e-02 -1.840006e-01 -7.368041e-03 1.925713e-01 -1.431799e-01 -4.676830e-01 -1.872770e-02 4.894676e-01 < Total dipole moment: 18 9.581400e-02 1.111774e-01 2.134921e-02 1.483123e-01 2.435349e-01 2.825848e-01 5.426428e-02 3.769722e-01 < Total dipole moment: 19 3.082437e-02 -2.605592e-02 -1.072436e-02 4.176200e-02 7.834775e-02 -6.622756e-02 -2.725860e-02 1.061484e-01 < Total dipole moment: 20 -3.138408e-02 -2.757736e-02 -1.556162e-02 4.458291e-02 -7.977040e-02 -7.009468e-02 -3.955370e-02 1.133185e-01 < Total dipole moment: 21 -4.524322e-02 -5.086276e-02 -2.230777e-02 7.163523e-02 -1.149968e-01 -1.292803e-01 -5.670072e-02 1.820786e-01 < Total dipole moment: 22 -1.360801e-01 -6.815185e-02 -3.596039e-02 1.563829e-01 -3.458812e-01 -1.732248e-01 -9.140222e-02 3.974858e-01 < Total dipole moment: 23 -7.969887e-02 -3.534429e-02 -5.039008e-02 1.006990e-01 -2.025744e-01 -8.983625e-02 -1.280788e-01 2.559514e-01 < Total dipole moment: 24 -8.568420e-02 -5.929069e-02 -3.673607e-02 1.104840e-01 -2.177876e-01 -1.507019e-01 -9.337378e-02 2.808223e-01 < Total dipole moment: 25 -7.558790e-02 -1.357884e-01 -9.575485e-03 1.557040e-01 -1.921253e-01 -3.451399e-01 -2.433846e-02 3.957601e-01 < Total dipole moment: 26 -6.063157e-02 -6.701705e-02 -3.836795e-02 9.818132e-02 -1.541101e-01 -1.703404e-01 -9.752161e-02 2.495521e-01 < Total dipole moment: 27 -5.175358e-02 -1.440946e-01 -1.132111e-02 1.535248e-01 -1.315445e-01 -3.662520e-01 -2.877540e-02 3.902211e-01 < Total dipole moment: 28 3.557718e-02 6.740157e-02 2.445454e-02 8.004206e-02 9.042820e-02 1.713177e-01 6.215725e-02 2.034467e-01 < Total dipole moment: 29 3.944348e-02 5.470815e-02 5.318554e-03 6.765395e-02 1.002553e-01 1.390543e-01 1.351842e-02 1.719592e-01 < Total dipole moment: 30 8.298342e-03 1.890060e-02 -1.190399e-04 2.064241e-02 2.109229e-02 4.804053e-02 -3.025694e-04 5.246779e-02 < Total dipole moment: 31 -6.892535e-02 -3.273265e-02 -8.000874e-03 7.672121e-02 -1.751908e-01 -8.319812e-02 -2.033620e-02 1.950059e-01 < Total dipole moment: 32 -2.980876e-02 -5.373153e-03 -2.307332e-02 3.807639e-02 -7.576634e-02 -1.365720e-02 -5.864654e-02 9.678055e-02 < Total dipole moment: 33 -1.361596e-02 -2.116465e-02 -1.102214e-02 2.747406e-02 -3.460832e-02 -5.379518e-02 -2.801548e-02 6.983212e-02 < Total dipole moment: 34 -2.236496e-02 -1.297154e-02 -1.059882e-02 2.794257e-02 -5.684608e-02 -3.297038e-02 -2.693951e-02 7.102295e-02 < Total dipole moment: 35 -2.355693e-02 -1.589389e-02 -7.656715e-03 2.943076e-02 -5.987575e-02 -4.039824e-02 -1.946143e-02 7.480555e-02 < Total dipole moment: 36 -7.991322e-02 -6.279192e-02 -5.581098e-02 1.159475e-01 -2.031192e-01 -1.596012e-01 -1.418574e-01 2.947091e-01 < Total dipole moment: 37 -3.953015e-02 -5.073950e-02 -5.454238e-02 8.433268e-02 -1.004756e-01 -1.289670e-01 -1.386329e-01 2.143523e-01 < Total dipole moment: 38 -2.181591e-02 -1.933613e-01 4.452605e-04 1.945886e-01 -5.545052e-02 -4.914756e-01 1.131739e-03 4.945951e-01 < Total dipole moment: 39 1.349199e-01 1.270812e-01 2.851214e-02 1.875259e-01 3.429322e-01 3.230083e-01 7.247064e-02 4.766433e-01 < Total dipole moment: 40 6.040845e-02 -2.423414e-02 -6.956356e-03 6.545888e-02 1.535430e-01 -6.159706e-02 -1.768130e-02 1.663799e-01 < Total dipole moment: 41 -1.180504e-03 -3.499378e-02 -1.071976e-02 3.661792e-02 -3.000542e-03 -8.894534e-02 -2.724693e-02 9.307348e-02 < Total dipole moment: 42 -1.128452e-03 -2.694468e-02 -1.067901e-02 2.900570e-02 -2.868239e-03 -6.848656e-02 -2.714335e-02 7.372515e-02 < Total dipole moment: 43 -1.143925e-01 -8.499481e-02 -5.600176e-02 1.531208e-01 -2.907569e-01 -2.160353e-01 -1.423423e-01 3.891942e-01 < Total dipole moment: 44 -9.443409e-02 -7.661789e-02 -6.743385e-02 1.390519e-01 -2.400276e-01 -1.947433e-01 -1.713998e-01 3.534347e-01 < Total dipole moment: 45 -7.266608e-02 -2.165176e-01 -1.085566e-02 2.286440e-01 -1.846988e-01 -5.503330e-01 -2.759234e-02 5.811553e-01 < Total dipole moment: 46 8.193956e-02 9.869816e-02 1.693709e-02 1.293920e-01 2.082696e-01 2.508658e-01 4.304981e-02 3.288817e-01 < Total dipole moment: 47 -7.799364e-02 -6.804787e-02 -3.611107e-02 1.096245e-01 -1.982401e-01 -1.729605e-01 -9.178520e-02 2.786377e-01 < Total dipole moment: 48 7.925223e-03 -5.039652e-02 -1.868041e-02 5.432841e-02 2.014391e-02 -1.280952e-01 -4.748086e-02 1.380891e-01 < Total dipole moment: 49 -5.444130e-02 -5.054358e-02 -2.299649e-02 7.776469e-02 -1.383760e-01 -1.284690e-01 -5.845126e-02 1.976582e-01 > Total dipole moment: 0 6.604366e+00 -1.655409e-01 -1.818532e-02 6.606465e+00 1.678663e+01 -4.207631e-01 -4.622249e-02 1.679196e+01 > Total dipole moment: 1 6.604367e+00 -1.655409e-01 -1.818531e-02 6.606467e+00 1.678663e+01 -4.207631e-01 -4.622247e-02 1.679197e+01 > Total dipole moment: 2 6.605224e+00 -1.655452e-01 -1.818007e-02 6.607323e+00 1.678881e+01 -4.207741e-01 -4.620915e-02 1.679414e+01 > Total dipole moment: 3 6.605081e+00 -1.655593e-01 -1.819039e-02 6.607181e+00 1.678845e+01 -4.208098e-01 -4.623536e-02 1.679378e+01 > Total dipole moment: 4 7.555215e+00 -1.702556e-01 -1.231777e-02 7.557143e+00 1.920344e+01 -4.327466e-01 -3.130865e-02 1.920835e+01 > Total dipole moment: 5 7.712393e+00 -1.979528e-01 -2.726920e-02 7.714981e+00 1.960295e+01 -5.031459e-01 -6.931140e-02 1.960953e+01 > Total dipole moment: 6 7.707998e+00 -2.020815e-01 -2.061853e-02 7.710674e+00 1.959178e+01 -5.136401e-01 -5.240708e-02 1.959858e+01 > Total dipole moment: 7 6.604900e+00 -1.655627e-01 -1.818462e-02 6.607000e+00 1.678799e+01 -4.208185e-01 -4.622071e-02 1.679332e+01 > Total dipole moment: 8 6.614574e+00 -1.659228e-01 -1.814945e-02 6.616679e+00 1.681257e+01 -4.217338e-01 -4.613131e-02 1.681792e+01 > Total dipole moment: 9 6.600211e+00 -1.688328e-01 -1.844720e-02 6.602396e+00 1.677607e+01 -4.291303e-01 -4.688811e-02 1.678162e+01 > Total dipole moment: 10 6.606466e+00 -1.656040e-01 -1.820316e-02 6.608566e+00 1.679197e+01 -4.209235e-01 -4.626782e-02 1.679730e+01 > Total dipole moment: 11 6.606716e+00 -1.656150e-01 -1.818809e-02 6.608817e+00 1.679260e+01 -4.209513e-01 -4.622952e-02 1.679794e+01 > Total dipole moment: 12 6.575041e+00 -1.730060e-01 -1.942471e-02 6.577345e+00 1.671209e+01 -4.397375e-01 -4.937269e-02 1.671795e+01 > Total dipole moment: 13 6.502371e+00 -5.546913e-01 -4.341873e-02 6.526132e+00 1.652738e+01 -1.409885e+00 -1.103594e-01 1.658778e+01 > Total dipole moment: 14 6.604311e+00 -1.668944e-01 -1.827550e-02 6.606445e+00 1.678649e+01 -4.242033e-01 -4.645170e-02 1.679191e+01 > Total dipole moment: 15 6.605618e+00 -1.683874e-01 -1.854248e-02 6.607789e+00 1.678981e+01 -4.279983e-01 -4.713029e-02 1.679533e+01 > Total dipole moment: 16 6.621620e+00 -1.994199e-01 -1.737157e-02 6.624645e+00 1.683048e+01 -5.068749e-01 -4.415413e-02 1.683817e+01 > Total dipole moment: 17 6.687293e+00 -3.634073e-01 -1.362443e-02 6.697174e+00 1.699741e+01 -9.236895e-01 -3.462986e-02 1.702252e+01 > Total dipole moment: 18 6.607329e+00 -1.586755e-01 -1.812033e-02 6.609258e+00 1.679416e+01 -4.033129e-01 -4.605730e-02 1.679906e+01 > Total dipole moment: 19 6.692011e+00 -4.006176e-01 -1.303371e-02 6.704005e+00 1.700940e+01 -1.018268e+00 -3.312839e-02 1.703988e+01 > Total dipole moment: 20 6.603423e+00 -1.482567e-01 -1.823532e-02 6.605112e+00 1.678423e+01 -3.768309e-01 -4.634957e-02 1.678852e+01 > Total dipole moment: 21 6.428919e+00 2.107107e-01 -2.654779e-02 6.432426e+00 1.634069e+01 5.355733e-01 -6.747777e-02 1.634960e+01 > Total dipole moment: 22 6.402873e+00 -2.115431e-01 -2.873988e-02 6.406431e+00 1.627448e+01 -5.376891e-01 -7.304949e-02 1.628353e+01 > Total dipole moment: 23 6.358684e+00 -6.844724e-01 -1.004928e-02 6.395425e+00 1.616217e+01 -1.739756e+00 -2.554273e-02 1.625555e+01 > Total dipole moment: 24 6.599466e+00 -1.657718e-01 -1.851902e-02 6.601574e+00 1.677417e+01 -4.213500e-01 -4.707065e-02 1.677953e+01 > Total dipole moment: 25 6.264814e+00 7.842002e-01 -1.673228e-02 6.313726e+00 1.592357e+01 1.993239e+00 -4.252923e-02 1.604790e+01 > Total dipole moment: 26 6.137968e+00 -2.237363e-01 -3.650826e-02 6.142153e+00 1.560116e+01 -5.686811e-01 -9.279477e-02 1.561180e+01 > Total dipole moment: 27 6.519780e+00 -2.014720e-01 -2.078859e-02 6.522925e+00 1.657163e+01 -5.120909e-01 -5.283933e-02 1.657962e+01 > Total dipole moment: 28 6.539886e+00 -1.930032e-01 -1.886459e-02 6.542761e+00 1.662274e+01 -4.905653e-01 -4.794903e-02 1.663004e+01 > Total dipole moment: 29 6.596336e+00 -1.692159e-01 -1.841089e-02 6.598532e+00 1.676622e+01 -4.301040e-01 -4.679583e-02 1.677180e+01 > Total dipole moment: 30 6.599561e+00 -1.674494e-01 -1.831691e-02 6.601710e+00 1.677441e+01 -4.256140e-01 -4.655695e-02 1.677988e+01 > Total dipole moment: 31 5.564297e+00 -5.531926e-01 -4.558969e-02 5.591914e+00 1.414304e+01 -1.406076e+00 -1.158775e-01 1.421323e+01 > Total dipole moment: 32 5.905350e+00 -6.414032e-01 -8.748807e-03 5.940087e+00 1.500991e+01 -1.630285e+00 -2.223725e-02 1.509820e+01 > Total dipole moment: 33 5.747779e+00 7.652402e-01 -1.535557e-02 5.798516e+00 1.460940e+01 1.945047e+00 -3.902996e-02 1.473836e+01 > Total dipole moment: 34 5.237380e+00 -6.346080e-01 -4.849309e-02 5.275911e+00 1.331210e+01 -1.613013e+00 -1.232572e-01 1.341003e+01 > Total dipole moment: 35 5.244877e+00 -6.349183e-01 -4.824966e-02 5.283387e+00 1.333115e+01 -1.613802e+00 -1.226384e-01 1.342903e+01 > Total dipole moment: 36 5.632726e+00 -6.695425e-01 -6.451048e-03 5.672383e+00 1.431696e+01 -1.701808e+00 -1.639693e-02 1.441776e+01 > Total dipole moment: 37 5.640147e+00 -6.719002e-01 -5.430607e-03 5.680029e+00 1.433583e+01 -1.707800e+00 -1.380323e-02 1.443720e+01 > Total dipole moment: 38 5.488683e+00 8.698658e-01 -1.264768e-02 5.557200e+00 1.395084e+01 2.210979e+00 -3.214721e-02 1.412500e+01 > Total dipole moment: 39 5.497428e+00 8.701488e-01 -1.240535e-02 5.565881e+00 1.397307e+01 2.211698e+00 -3.153127e-02 1.414706e+01 > Total dipole moment: 40 5.942470e+00 -5.868146e-01 -4.539458e-02 5.971546e+00 1.510425e+01 -1.491534e+00 -1.153815e-01 1.517816e+01 > Total dipole moment: 41 6.252229e+00 -6.632941e-01 -6.783827e-03 6.287319e+00 1.589158e+01 -1.685926e+00 -1.724277e-02 1.598077e+01 > Total dipole moment: 42 6.119066e+00 7.578015e-01 -1.426005e-02 6.165828e+00 1.555312e+01 1.926140e+00 -3.624545e-02 1.567197e+01 > Total dipole moment: 43 7.184173e+00 -1.650147e-01 -9.513771e-03 7.186074e+00 1.826035e+01 -4.194255e-01 -2.418160e-02 1.826518e+01 > Total dipole moment: 44 7.336541e+00 -1.836723e-01 -2.431397e-02 7.338880e+00 1.864763e+01 -4.668484e-01 -6.179996e-02 1.865358e+01 > Total dipole moment: 45 7.337278e+00 -1.889535e-01 -1.587648e-02 7.339728e+00 1.864950e+01 -4.802721e-01 -4.035399e-02 1.865573e+01 > Total dipole moment: 46 5.206186e+00 -3.328036e-01 -6.096029e-02 5.217169e+00 1.323281e+01 -8.459025e-01 -1.549456e-01 1.326072e+01 > Total dipole moment: 47 5.592869e+00 -6.422950e-01 -4.863407e-02 5.629839e+00 1.421566e+01 -1.632551e+00 -1.236155e-01 1.430963e+01 > Total dipole moment: 48 5.986898e+00 -6.821311e-01 -6.258625e-03 6.025636e+00 1.521718e+01 -1.733805e+00 -1.590784e-02 1.531564e+01 > Total dipole moment: 49 5.845376e+00 8.571559e-01 -1.296499e-02 5.907901e+00 1.485747e+01 2.178673e+00 -3.295374e-02 1.501639e+01 < Electronic dipole moment: 0 1.021447e-02 -2.134363e-02 5.219918e-04 2.366767e-02 2.596259e-02 -5.425011e-02 1.326771e-03 6.015722e-02 < Electronic dipole moment: 1 2.915848e-03 -7.026638e-02 -2.552386e-03 7.037315e-02 7.411347e-03 -1.785994e-01 -6.487518e-03 1.788707e-01 < Electronic dipole moment: 2 -1.057709e-02 -2.703216e-02 -2.102806e-02 3.584400e-02 -2.688429e-02 -6.870892e-02 -5.344800e-02 9.110637e-02 < Electronic dipole moment: 3 -6.308996e-02 -3.978076e-02 -2.585192e-02 7.893778e-02 -1.603587e-01 -1.011126e-01 -6.570903e-02 2.006399e-01 < Electronic dipole moment: 4 1.315170e-01 9.566351e-02 3.773512e-02 1.669496e-01 3.342829e-01 2.431524e-01 9.591314e-02 4.243436e-01 < Electronic dipole moment: 5 8.866195e-02 5.120842e-02 2.328552e-02 1.050022e-01 2.253562e-01 1.301588e-01 5.918591e-02 2.668890e-01 < Electronic dipole moment: 6 4.334901e-02 4.055099e-02 1.984555e-02 6.258886e-02 1.101822e-01 1.030704e-01 5.044237e-02 1.590851e-01 < Electronic dipole moment: 7 8.880315e-03 -1.008644e-01 4.237089e-03 1.013432e-01 2.257151e-02 -2.563718e-01 1.076961e-02 2.575888e-01 < Electronic dipole moment: 8 -7.360138e-02 -5.403760e-02 -3.994277e-02 9.966268e-02 -1.870761e-01 -1.373499e-01 -1.015244e-01 2.533173e-01 < Electronic dipole moment: 9 4.628162e-02 -4.855174e-03 9.257775e-03 4.744752e-02 1.176362e-01 -1.234062e-02 2.353092e-02 1.205996e-01 < Electronic dipole moment: 10 -7.992585e-03 -2.035740e-02 8.425157e-03 2.343690e-02 -2.031513e-02 -5.174337e-02 2.141462e-02 5.957068e-02 < Electronic dipole moment: 11 -1.807129e-02 -8.963211e-02 -5.800960e-03 9.161952e-02 -4.593264e-02 -2.278221e-01 -1.474457e-02 2.328736e-01 < Electronic dipole moment: 12 5.079290e-03 -7.201178e-02 -3.875269e-03 7.229463e-02 1.291027e-02 -1.830357e-01 -9.849954e-03 1.837547e-01 < Electronic dipole moment: 13 4.555676e-02 -9.783432e-03 1.195005e-02 4.810341e-02 1.157938e-01 -2.486701e-02 3.037400e-02 1.222667e-01 < Electronic dipole moment: 14 7.250050e-02 3.015972e-02 2.243906e-02 8.166666e-02 1.842779e-01 7.665838e-02 5.703442e-02 2.075760e-01 < Electronic dipole moment: 15 7.457541e-02 1.927237e-02 2.119692e-02 7.988883e-02 1.895518e-01 4.898548e-02 5.387721e-02 2.030572e-01 < Electronic dipole moment: 16 -3.629414e-02 -4.325177e-02 -4.104692e-02 6.980566e-02 -9.225051e-02 -1.099351e-01 -1.043309e-01 1.774283e-01 < Electronic dipole moment: 17 -2.869804e-02 -1.727928e-01 6.719765e-03 1.752886e-01 -7.294315e-02 -4.391957e-01 1.707994e-02 4.455393e-01 < Electronic dipole moment: 18 1.234473e-01 1.223852e-01 3.543701e-02 1.774067e-01 3.137717e-01 3.110721e-01 9.007192e-02 4.509230e-01 < Electronic dipole moment: 19 5.845765e-02 -1.484816e-02 3.363451e-03 6.040759e-02 1.485845e-01 -3.774026e-02 8.549041e-03 1.535408e-01 < Electronic dipole moment: 20 -3.750808e-03 -1.636960e-02 -1.473813e-03 1.685836e-02 -9.533606e-03 -4.160737e-02 -3.746059e-03 4.284969e-02 < Electronic dipole moment: 21 -1.760994e-02 -3.965499e-02 -8.219967e-03 4.416103e-02 -4.476002e-02 -1.007930e-01 -2.089308e-02 1.122462e-01 < Electronic dipole moment: 22 -1.084468e-01 -5.694409e-02 -2.187259e-02 1.244257e-01 -2.756444e-01 -1.447375e-01 -5.559458e-02 3.162586e-01 < Electronic dipole moment: 23 -5.206560e-02 -2.413653e-02 -3.630227e-02 6.790621e-02 -1.323376e-01 -6.134895e-02 -9.227119e-02 1.726004e-01 < Electronic dipole moment: 24 -5.805093e-02 -4.808292e-02 -2.264826e-02 7.870719e-02 -1.475508e-01 -1.222146e-01 -5.756614e-02 2.000538e-01 < Electronic dipole moment: 25 -4.795462e-02 -1.245807e-01 4.512322e-03 1.335678e-01 -1.218885e-01 -3.166525e-01 1.146918e-02 3.394955e-01 < Electronic dipole moment: 26 -3.299829e-02 -5.580929e-02 -2.428014e-02 6.923214e-02 -8.387331e-02 -1.418531e-01 -6.171397e-02 1.759706e-01 < Electronic dipole moment: 27 -2.412030e-02 -1.328868e-01 2.766696e-03 1.350865e-01 -6.130770e-02 -3.377647e-01 7.032240e-03 3.433556e-01 < Electronic dipole moment: 28 6.321046e-02 7.860933e-02 3.854235e-02 1.079838e-01 1.606650e-01 1.998050e-01 9.796489e-02 2.744675e-01 < Electronic dipole moment: 29 6.707675e-02 6.591592e-02 1.940636e-02 9.602503e-02 1.704921e-01 1.675416e-01 4.932606e-02 2.440713e-01 < Electronic dipole moment: 30 3.593162e-02 3.010836e-02 1.396877e-02 4.891545e-02 9.132908e-02 7.652784e-02 3.550507e-02 1.243307e-01 < Electronic dipole moment: 31 -4.129207e-02 -2.152488e-02 6.086933e-03 4.696176e-02 -1.049540e-01 -5.471081e-02 1.547144e-02 1.193649e-01 < Electronic dipole moment: 32 -2.175489e-03 5.834613e-03 -8.985514e-03 1.093229e-02 -5.529541e-03 1.483011e-02 -2.283890e-02 2.778711e-02 < Electronic dipole moment: 33 1.401732e-02 -9.956882e-03 3.065669e-03 1.746491e-02 3.562848e-02 -2.530788e-02 7.792155e-03 4.439138e-02 < Electronic dipole moment: 34 5.268314e-03 -1.763776e-03 3.488991e-03 6.560418e-03 1.339072e-02 -4.483073e-03 8.868131e-03 1.667492e-02 < Electronic dipole moment: 35 4.076350e-03 -4.686121e-03 6.431092e-03 8.940654e-03 1.036105e-02 -1.191093e-02 1.634621e-02 2.272488e-02 < Electronic dipole moment: 36 -5.227995e-02 -5.158415e-02 -4.172317e-02 8.446858e-02 -1.328824e-01 -1.311139e-01 -1.060498e-01 2.146978e-01 < Electronic dipole moment: 37 -1.189687e-02 -3.953174e-02 -4.045457e-02 5.780023e-02 -3.023884e-02 -1.004797e-01 -1.028253e-01 1.469136e-01 < Electronic dipole moment: 38 5.817370e-03 -1.821536e-01 1.453307e-02 1.828250e-01 1.478628e-02 -4.629883e-01 3.693938e-02 4.646949e-01 < Electronic dipole moment: 39 1.625531e-01 1.382890e-01 4.259995e-02 2.176284e-01 4.131690e-01 3.514956e-01 1.082783e-01 5.531563e-01 < Electronic dipole moment: 40 8.804172e-02 -1.302638e-02 7.131450e-03 8.928544e-02 2.237798e-01 -3.310976e-02 1.812634e-02 2.269410e-01 < Electronic dipole moment: 41 2.645277e-02 -2.378602e-02 3.368043e-03 3.573328e-02 6.723625e-02 -6.045804e-02 8.560713e-03 9.082496e-02 < Electronic dipole moment: 42 2.650482e-02 -1.573691e-02 3.408795e-03 3.101251e-02 6.736856e-02 -3.999925e-02 8.664294e-03 7.882597e-02 < Electronic dipole moment: 43 -8.675925e-02 -7.378705e-02 -4.191395e-02 1.213609e-01 -2.205201e-01 -1.875480e-01 -1.065347e-01 3.084688e-01 < Electronic dipole moment: 44 -6.680081e-02 -6.541013e-02 -5.334605e-02 1.076412e-01 -1.697908e-01 -1.662560e-01 -1.355922e-01 2.735968e-01 < Electronic dipole moment: 45 -4.503280e-02 -2.053099e-01 3.232147e-03 2.102155e-01 -1.144620e-01 -5.218457e-01 8.215300e-03 5.343145e-01 < Electronic dipole moment: 46 1.095728e-01 1.099059e-01 3.102490e-02 1.582658e-01 2.785064e-01 2.793531e-01 7.885745e-02 4.022716e-01 < Electronic dipole moment: 47 -5.036036e-02 -5.684011e-02 -2.202326e-02 7.906951e-02 -1.280033e-01 -1.444732e-01 -5.597756e-02 2.009747e-01 < Electronic dipole moment: 48 3.555850e-02 -3.918875e-02 -4.592599e-03 5.311551e-02 9.038071e-02 -9.960790e-02 -1.167322e-02 1.350062e-01 < Electronic dipole moment: 49 -2.680802e-02 -3.933582e-02 -8.908685e-03 4.842872e-02 -6.813920e-02 -9.998170e-02 -2.264362e-02 1.230936e-01 > Electronic dipole moment: 0 6.634975e+00 -1.539409e-01 -4.064333e-03 6.636762e+00 1.686443e+01 -3.912787e-01 -1.033051e-02 1.686897e+01 > Electronic dipole moment: 1 6.634977e+00 -1.539409e-01 -4.064324e-03 6.636763e+00 1.686443e+01 -3.912787e-01 -1.033048e-02 1.686897e+01 > Electronic dipole moment: 2 6.635833e+00 -1.539452e-01 -4.059084e-03 6.637620e+00 1.686661e+01 -3.912897e-01 -1.031716e-02 1.687115e+01 > Electronic dipole moment: 3 6.635691e+00 -1.539592e-01 -4.069395e-03 6.637478e+00 1.686625e+01 -3.913254e-01 -1.034337e-02 1.687079e+01 > Electronic dipole moment: 4 7.585824e+00 -1.586555e-01 1.803220e-03 7.587484e+00 1.928125e+01 -4.032622e-01 4.583330e-03 1.928546e+01 > Electronic dipole moment: 5 7.743002e+00 -1.863527e-01 -1.314821e-02 7.745255e+00 1.968075e+01 -4.736615e-01 -3.341942e-02 1.968648e+01 > Electronic dipole moment: 6 7.738607e+00 -1.904814e-01 -6.497536e-03 7.740954e+00 1.966958e+01 -4.841556e-01 -1.651509e-02 1.967555e+01 > Electronic dipole moment: 7 6.635510e+00 -1.539626e-01 -4.063631e-03 6.637297e+00 1.686579e+01 -3.913341e-01 -1.032872e-02 1.687033e+01 > Electronic dipole moment: 8 6.645183e+00 -1.543227e-01 -4.028460e-03 6.646976e+00 1.689037e+01 -3.922493e-01 -1.023933e-02 1.689493e+01 > Electronic dipole moment: 9 6.630820e+00 -1.572328e-01 -4.326207e-03 6.632686e+00 1.685387e+01 -3.996459e-01 -1.099612e-02 1.685861e+01 > Electronic dipole moment: 10 6.637075e+00 -1.540040e-01 -4.082166e-03 6.638863e+00 1.686977e+01 -3.914391e-01 -1.037583e-02 1.687431e+01 > Electronic dipole moment: 11 6.637325e+00 -1.540149e-01 -4.067101e-03 6.639113e+00 1.687040e+01 -3.914669e-01 -1.033754e-02 1.687495e+01 > Electronic dipole moment: 12 6.605650e+00 -1.614059e-01 -5.303717e-03 6.607624e+00 1.678989e+01 -4.102531e-01 -1.348071e-02 1.679491e+01 > Electronic dipole moment: 13 6.532981e+00 -5.430912e-01 -2.929774e-02 6.555581e+00 1.660518e+01 -1.380400e+00 -7.446745e-02 1.666263e+01 > Electronic dipole moment: 14 6.634921e+00 -1.552943e-01 -4.154512e-03 6.636739e+00 1.686429e+01 -3.947189e-01 -1.055972e-02 1.686891e+01 > Electronic dipole moment: 15 6.636227e+00 -1.567874e-01 -4.421491e-03 6.638080e+00 1.686761e+01 -3.985138e-01 -1.123831e-02 1.687232e+01 > Electronic dipole moment: 16 6.652230e+00 -1.878198e-01 -3.250579e-03 6.654882e+00 1.690829e+01 -4.773905e-01 -8.262150e-03 1.691503e+01 > Electronic dipole moment: 17 6.717903e+00 -3.518073e-01 4.965568e-04 6.727108e+00 1.707521e+01 -8.942051e-01 1.262122e-03 1.709861e+01 > Electronic dipole moment: 18 6.637938e+00 -1.470754e-01 -3.999342e-03 6.639568e+00 1.687196e+01 -3.738284e-01 -1.016532e-02 1.687610e+01 > Electronic dipole moment: 19 6.722621e+00 -3.890175e-01 1.087280e-03 6.733867e+00 1.708720e+01 -9.887841e-01 2.763591e-03 1.711579e+01 > Electronic dipole moment: 20 6.634033e+00 -1.366566e-01 -4.114329e-03 6.635441e+00 1.686203e+01 -3.473465e-01 -1.045758e-02 1.686561e+01 > Electronic dipole moment: 21 6.459529e+00 2.223108e-01 -1.242680e-02 6.463365e+00 1.641849e+01 5.650578e-01 -3.158579e-02 1.642824e+01 > Electronic dipole moment: 22 6.433482e+00 -1.999431e-01 -1.461889e-02 6.436605e+00 1.635228e+01 -5.082047e-01 -3.715751e-02 1.636022e+01 > Electronic dipole moment: 23 6.389293e+00 -6.728723e-01 4.071707e-03 6.424628e+00 1.623997e+01 -1.710271e+00 1.034925e-02 1.632978e+01 > Electronic dipole moment: 24 6.630075e+00 -1.541717e-01 -4.398026e-03 6.631869e+00 1.685197e+01 -3.918656e-01 -1.117867e-02 1.685653e+01 > Electronic dipole moment: 25 6.295423e+00 7.958003e-01 -2.611292e-03 6.345523e+00 1.600137e+01 2.022723e+00 -6.637244e-03 1.612871e+01 > Electronic dipole moment: 26 6.168578e+00 -2.121363e-01 -2.238727e-02 6.172265e+00 1.567896e+01 -5.391967e-01 -5.690279e-02 1.568834e+01 > Electronic dipole moment: 27 6.550389e+00 -1.898720e-01 -6.667597e-03 6.553144e+00 1.664943e+01 -4.826065e-01 -1.694735e-02 1.665643e+01 > Electronic dipole moment: 28 6.570496e+00 -1.814031e-01 -4.743605e-03 6.573001e+00 1.670054e+01 -4.610809e-01 -1.205704e-02 1.670691e+01 > Electronic dipole moment: 29 6.626945e+00 -1.576158e-01 -4.289904e-03 6.628821e+00 1.684402e+01 -4.006195e-01 -1.090385e-02 1.684879e+01 > Electronic dipole moment: 30 6.630170e+00 -1.558493e-01 -4.195920e-03 6.632003e+00 1.685221e+01 -3.961296e-01 -1.066497e-02 1.685687e+01 > Electronic dipole moment: 31 5.594907e+00 -5.415926e-01 -3.146870e-02 5.621147e+00 1.422084e+01 -1.376591e+00 -7.998547e-02 1.428753e+01 > Electronic dipole moment: 32 5.935960e+00 -6.298031e-01 5.372182e-03 5.969280e+00 1.508771e+01 -1.600800e+00 1.365473e-02 1.517240e+01 > Electronic dipole moment: 33 5.778388e+00 7.768403e-01 -1.234576e-03 5.830373e+00 1.468720e+01 1.974531e+00 -3.137981e-03 1.481933e+01 > Electronic dipole moment: 34 5.267990e+00 -6.230080e-01 -3.437210e-02 5.304813e+00 1.338990e+01 -1.583529e+00 -8.736518e-02 1.348349e+01 > Electronic dipole moment: 35 5.275486e+00 -6.233183e-01 -3.412867e-02 5.312292e+00 1.340895e+01 -1.584317e+00 -8.674644e-02 1.350250e+01 > Electronic dipole moment: 36 5.663335e+00 -6.579425e-01 7.669942e-03 5.701431e+00 1.439476e+01 -1.672323e+00 1.949505e-02 1.449159e+01 > Electronic dipole moment: 37 5.670756e+00 -6.603001e-01 8.690382e-03 5.709076e+00 1.441363e+01 -1.678316e+00 2.208875e-02 1.451103e+01 > Electronic dipole moment: 38 5.519292e+00 8.814659e-01 1.473308e-03 5.589237e+00 1.402864e+01 2.240463e+00 3.744777e-03 1.420643e+01 > Electronic dipole moment: 39 5.528038e+00 8.817489e-01 1.715637e-03 5.597918e+00 1.405087e+01 2.241183e+00 4.360716e-03 1.422849e+01 > Electronic dipole moment: 40 5.973079e+00 -5.752145e-01 -3.127359e-02 6.000794e+00 1.518206e+01 -1.462050e+00 -7.948955e-02 1.525250e+01 > Electronic dipole moment: 41 6.282839e+00 -6.516941e-01 7.337163e-03 6.316551e+00 1.596939e+01 -1.656441e+00 1.864921e-02 1.605507e+01 > Electronic dipole moment: 42 6.149675e+00 7.694016e-01 -1.390649e-04 6.197619e+00 1.563092e+01 1.955624e+00 -3.534678e-04 1.575278e+01 > Electronic dipole moment: 43 7.214782e+00 -1.534146e-01 4.607218e-03 7.216415e+00 1.833815e+01 -3.899411e-01 1.171038e-02 1.834230e+01 > Electronic dipole moment: 44 7.367151e+00 -1.720722e-01 -1.019298e-02 7.369167e+00 1.872543e+01 -4.373640e-01 -2.590798e-02 1.873056e+01 > Electronic dipole moment: 45 7.367888e+00 -1.773535e-01 -1.755488e-03 7.370022e+00 1.872731e+01 -4.507876e-01 -4.462005e-03 1.873273e+01 > Electronic dipole moment: 46 5.236796e+00 -3.212035e-01 -4.683930e-02 5.246846e+00 1.331061e+01 -8.164181e-01 -1.190536e-01 1.333616e+01 > Electronic dipole moment: 47 5.623478e+00 -6.306950e-01 -3.451308e-02 5.658841e+00 1.429346e+01 -1.603067e+00 -8.772351e-02 1.438334e+01 > Electronic dipole moment: 48 6.017507e+00 -6.705310e-01 7.862364e-03 6.054756e+00 1.529498e+01 -1.704320e+00 1.998414e-02 1.538966e+01 > Electronic dipole moment: 49 5.875985e+00 8.687559e-01 1.155995e-03 5.939860e+00 1.493527e+01 2.208158e+00 2.938248e-03 1.509762e+01 < Transition dipole moment: 0 -> 1 -1.124718e-01 -1.555428e-01 -2.557114e-02 1.936423e-01 -2.858749e-01 -3.953505e-01 -6.499537e-02 4.921899e-01 < Transition dipole moment: 0 -> 2 3.484955e-02 6.430813e-02 1.359930e+00 1.361895e+00 8.857874e-02 1.634550e-01 3.456597e+00 3.461593e+00 < Transition dipole moment: 0 -> 3 1.614623e-01 1.345599e+00 -7.325338e-02 1.357230e+00 4.103962e-01 3.420173e+00 -1.861916e-01 3.449736e+00 < Transition dipole moment: 0 -> 4 -1.700429e-03 -8.986810e-02 -1.312093e-01 1.590442e-01 -4.322060e-03 -2.284220e-01 -3.335008e-01 4.042500e-01 < Transition dipole moment: 0 -> 5 -2.051687e-02 -1.357546e-02 -1.948417e-02 3.138260e-02 -5.214868e-02 -3.450540e-02 -4.952382e-02 7.976664e-02 < Transition dipole moment: 0 -> 6 -2.268756e-03 2.313466e-03 1.808323e-02 1.837124e-02 -5.766605e-03 5.880245e-03 4.596299e-02 4.669505e-02 < Transition dipole moment: 0 -> 7 -6.043993e-02 -5.737681e-03 1.581588e-01 1.694111e-01 -1.536230e-01 -1.458373e-02 4.019996e-01 4.306001e-01 < Transition dipole moment: 0 -> 8 -1.548470e+00 2.490749e-01 5.155918e-02 1.569221e+00 -3.935818e+00 6.330853e-01 1.310504e-01 3.988563e+00 < Transition dipole moment: 0 -> 9 5.796514e-02 2.807689e-02 6.840624e-01 6.870878e-01 1.473327e-01 7.136435e-02 1.738714e+00 1.746403e+00 < Transition dipole moment: 0 -> 10 -1.560732e-01 -6.353561e-01 2.327927e-02 6.546588e-01 -3.966985e-01 -1.614915e+00 5.917000e-02 1.663977e+00 < Transition dipole moment: 0 -> 11 4.342644e-02 1.164146e-01 -2.539599e-02 1.268195e-01 1.103790e-01 2.958965e-01 -6.455018e-02 3.223430e-01 < Transition dipole moment: 0 -> 12 -1.833216e-02 -1.981193e-02 -2.395210e-01 2.410371e-01 -4.659571e-02 -5.035690e-02 -6.088018e-01 6.126553e-01 < Transition dipole moment: 0 -> 13 1.247361e-03 3.478136e-03 -3.648441e-02 3.667104e-02 3.170477e-03 8.840540e-03 -9.273414e-02 9.320852e-02 < Transition dipole moment: 0 -> 14 -4.024228e-03 7.661903e-03 -4.166158e-03 9.605001e-03 -1.022857e-02 1.947462e-02 -1.058932e-02 2.441348e-02 < Transition dipole moment: 0 -> 15 -2.384642e-03 -1.758079e-03 2.164518e-03 3.669127e-03 -6.061157e-03 -4.468591e-03 5.501657e-03 9.325994e-03 < Transition dipole moment: 0 -> 16 7.393857e-03 -3.651576e-02 -6.125010e-01 6.136330e-01 1.879331e-02 -9.281384e-02 -1.556822e+00 1.559700e+00 < Transition dipole moment: 0 -> 17 -4.869395e-03 -6.668801e-01 4.846687e-02 6.686567e-01 -1.237677e-02 -1.695040e+00 1.231905e-01 1.699556e+00 < Transition dipole moment: 0 -> 18 4.141428e-03 6.174573e-02 1.732511e-02 6.426388e-02 1.052646e-02 1.569420e-01 4.403605e-02 1.633425e-01 < Transition dipole moment: 0 -> 19 -2.293066e-03 -2.431465e-02 -2.679646e-02 3.625618e-02 -5.828394e-03 -6.180168e-02 -6.810982e-02 9.215403e-02 < Transition dipole moment: 0 -> 20 -1.284868e-02 1.717661e-02 -1.331893e-02 2.524913e-02 -3.265809e-02 4.365859e-02 -3.385336e-02 6.417689e-02 < Transition dipole moment: 0 -> 21 4.027431e-01 6.147732e-02 1.868397e-02 4.078364e-01 1.023671e+00 1.562598e-01 4.748991e-02 1.036617e+00 < Transition dipole moment: 0 -> 22 -8.592007e-03 -2.063336e-03 -4.262574e-03 9.810681e-03 -2.183871e-02 -5.244477e-03 -1.083438e-02 2.493627e-02 < Transition dipole moment: 0 -> 23 1.364250e-02 -1.117858e-03 2.508817e-04 1.369052e-02 3.467578e-02 -2.841313e-03 6.376778e-04 3.479784e-02 < Transition dipole moment: 0 -> 24 -2.459700e-03 5.338998e-03 1.701843e-02 1.800506e-02 -6.251935e-03 1.357038e-02 4.325655e-02 4.576430e-02 < Transition dipole moment: 0 -> 25 -1.097144e-03 1.533767e-02 -3.837832e-02 4.134421e-02 -2.788662e-03 3.898448e-02 -9.754798e-02 1.050865e-01 < Transition dipole moment: 0 -> 26 -1.984366e-03 4.995532e-04 2.435194e-03 3.180791e-03 -5.043756e-03 1.269738e-03 6.189647e-03 8.084766e-03 < Transition dipole moment: 0 -> 27 3.228320e-03 4.611708e-02 -1.428082e-01 1.501046e-01 8.205573e-03 1.172179e-01 -3.629822e-01 3.815278e-01 < Transition dipole moment: 0 -> 28 -1.922152e-02 8.861090e-02 7.443477e-01 7.498499e-01 -4.885624e-02 2.252265e-01 1.891944e+00 1.905929e+00 < Transition dipole moment: 0 -> 29 -9.470280e-02 6.249260e-01 -8.059545e-02 6.371787e-01 -2.407106e-01 1.588404e+00 -2.048532e-01 1.619547e+00 < Transition dipole moment: 0 -> 30 1.237835e-01 3.133674e-01 1.531218e-02 3.372773e-01 3.146263e-01 7.965007e-01 3.891970e-02 8.572735e-01 < Transition dipole moment: 0 -> 31 4.230352e-02 1.224778e-01 6.358637e-02 1.443386e-01 1.075249e-01 3.113076e-01 1.616205e-01 3.668722e-01 < Transition dipole moment: 0 -> 32 1.070279e-02 -2.935629e-03 1.965136e-02 2.256865e-02 2.720379e-02 -7.461625e-03 4.994880e-02 5.736379e-02 < Transition dipole moment: 0 -> 33 -5.030581e-03 -4.486443e-02 1.039231e-01 1.133055e-01 -1.278646e-02 -1.140340e-01 2.641462e-01 2.879939e-01 < Transition dipole moment: 0 -> 34 3.294886e-02 3.173135e-01 -1.382480e-01 3.476866e-01 8.374767e-02 8.065306e-01 -3.513914e-01 8.837314e-01 < Transition dipole moment: 0 -> 35 -1.478357e-02 -1.462943e-01 -2.670640e-01 3.048668e-01 -3.757610e-02 -3.718430e-01 -6.788092e-01 7.748942e-01 < Transition dipole moment: 0 -> 36 3.937441e-02 4.813207e-04 1.027499e-03 3.939075e-02 1.000798e-01 1.223395e-03 2.611642e-03 1.001213e-01 < Transition dipole moment: 0 -> 37 2.743039e-02 4.390596e-04 5.772482e-03 2.803463e-02 6.972111e-02 1.115978e-03 1.467219e-02 7.125694e-02 < Transition dipole moment: 0 -> 38 5.654039e-02 1.276171e-03 6.601204e-04 5.655864e-02 1.437114e-01 3.243704e-03 1.677859e-03 1.437577e-01 < Transition dipole moment: 0 -> 39 1.083276e+00 -2.029859e-02 -2.597212e-03 1.083469e+00 2.753414e+00 -5.159389e-02 -6.601456e-03 2.753905e+00 < Transition dipole moment: 0 -> 40 2.782413e-02 3.664596e-04 7.757439e-03 2.888761e-02 7.072189e-02 9.314476e-04 1.971745e-02 7.342500e-02 < Transition dipole moment: 0 -> 41 1.424401e-03 4.672089e-03 2.593096e-03 5.530052e-03 3.620466e-03 1.187527e-02 6.590993e-03 1.405599e-02 < Transition dipole moment: 0 -> 42 7.996250e-02 -5.712336e-03 3.257212e-04 8.016694e-02 2.032444e-01 -1.451931e-02 8.279008e-04 2.037641e-01 < Transition dipole moment: 0 -> 43 1.040345e+00 -1.202236e-02 2.951970e-03 1.040418e+00 2.644293e+00 -3.055780e-02 7.503161e-03 2.644480e+00 < Transition dipole moment: 0 -> 44 -3.734679e-02 -1.807736e-02 -2.384790e-01 2.420615e-01 -9.492608e-02 -4.594807e-02 -6.061532e-01 6.152592e-01 < Transition dipole moment: 0 -> 45 -1.541508e-01 -2.241568e-01 1.368653e-02 2.723895e-01 -3.918122e-01 -5.697498e-01 3.478770e-02 6.923452e-01 < Transition dipole moment: 0 -> 46 3.794475e-02 4.129665e-03 4.140399e-03 3.839272e-02 9.644595e-02 1.049656e-02 1.052385e-02 9.758458e-02 < Transition dipole moment: 0 -> 47 -7.926561e-01 3.553378e-02 4.889691e-03 7.934673e-01 -2.014731e+00 9.031787e-02 1.242836e-02 2.016793e+00 < Transition dipole moment: 0 -> 48 2.550705e-03 -4.420327e-03 -6.933212e-03 8.608996e-03 6.483247e-03 -1.123535e-02 -1.762247e-02 2.188189e-02 < Transition dipole moment: 0 -> 49 -9.017139e-04 5.006831e-03 -3.461951e-03 6.153580e-03 -2.291929e-03 1.272610e-02 -8.799402e-03 1.564084e-02 > Transition dipole moment: 0 -> 1 -1.440150e-03 2.053935e-05 -2.962243e-06 1.440299e-03 -3.660496e-03 5.220584e-05 -7.529272e-06 3.660876e-03 > Transition dipole moment: 0 -> 2 -3.433984e-02 4.445881e-04 -3.375038e-04 3.434438e-02 -8.728319e-02 1.130031e-03 -8.578493e-04 8.729472e-02 > Transition dipole moment: 0 -> 3 -1.051679e-02 -7.623563e-05 -3.723982e-03 1.115692e-02 -2.673103e-02 -1.937717e-04 -9.465419e-03 2.835806e-02 > Transition dipole moment: 0 -> 4 -1.147397e+00 1.667330e-02 -6.686217e-03 1.147537e+00 -2.916392e+00 4.237930e-02 -1.699467e-02 2.916749e+00 > Transition dipole moment: 0 -> 5 6.282513e-02 -8.247378e-02 -1.468593e-01 1.797681e-01 1.596856e-01 -2.096275e-01 -3.732792e-01 4.569251e-01 > Transition dipole moment: 0 -> 6 6.243031e-02 -1.529166e-01 7.275429e-02 1.804833e-01 1.586821e-01 -3.886752e-01 1.849230e-01 4.587428e-01 > Transition dipole moment: 0 -> 7 -2.982800e-02 6.503314e-04 -1.612575e-03 2.987864e-02 -7.581524e-02 1.652978e-03 -4.098758e-03 7.594394e-02 > Transition dipole moment: 0 -> 8 -1.287143e-01 3.920062e-04 6.747639e-04 1.287166e-01 -3.271591e-01 9.963805e-04 1.715079e-03 3.271652e-01 > Transition dipole moment: 0 -> 9 6.129593e-02 -8.649218e-05 -9.156722e-04 6.130283e-02 1.557987e-01 -2.198412e-04 -2.327407e-03 1.558163e-01 > Transition dipole moment: 0 -> 10 1.354170e-03 -1.508752e-03 -8.077723e-03 8.328248e-03 3.441958e-03 -3.834865e-03 -2.053153e-02 2.116830e-02 > Transition dipole moment: 0 -> 11 5.900355e-03 -6.265403e-03 2.178883e-03 8.877894e-03 1.499721e-02 -1.592507e-02 5.538170e-03 2.256536e-02 > Transition dipole moment: 0 -> 12 -1.198299e-03 -2.424520e-03 -3.891418e-02 3.900805e-02 -3.045773e-03 -6.162517e-03 -9.891001e-02 9.914859e-02 > Transition dipole moment: 0 -> 13 1.558504e-01 6.446452e-01 -2.863017e-02 6.638346e-01 3.961322e-01 1.638525e+00 -7.277065e-02 1.687300e+00 > Transition dipole moment: 0 -> 14 2.790705e-03 4.397013e-02 -7.572676e-03 4.470465e-02 7.093267e-03 1.117609e-01 -1.924783e-02 1.136279e-01 > Transition dipole moment: 0 -> 15 -9.605303e-03 1.027934e-01 -1.487961e-03 1.032519e-01 -2.441425e-02 2.612749e-01 -3.782022e-03 2.624403e-01 > Transition dipole moment: 0 -> 16 2.894978e-02 -2.096607e-02 7.709837e-02 8.498131e-02 7.358301e-02 -5.329044e-02 1.959645e-01 2.160010e-01 > Transition dipole moment: 0 -> 17 -4.218308e-02 1.657792e-02 1.830169e-01 1.885455e-01 -1.072187e-01 4.213687e-02 4.651826e-01 4.792351e-01 > Transition dipole moment: 0 -> 18 4.183880e-02 -3.578841e-02 2.564969e-02 6.073880e-02 1.063437e-01 -9.096508e-02 6.519501e-02 1.543827e-01 > Transition dipole moment: 0 -> 19 3.182219e-02 -4.471944e-02 1.747863e-01 1.832013e-01 8.088396e-02 -1.136655e-01 4.442624e-01 4.656513e-01 > Transition dipole moment: 0 -> 20 -5.861424e-02 6.423672e-02 4.737405e-02 9.902669e-02 -1.489826e-01 1.632735e-01 1.204128e-01 2.517008e-01 > Transition dipole moment: 0 -> 21 -2.042757e-01 2.768711e-01 1.740592e-02 3.445129e-01 -5.192171e-01 7.037363e-01 4.424145e-02 8.756646e-01 > Transition dipole moment: 0 -> 22 4.039214e-01 -6.932136e-02 -6.798535e-03 4.098831e-01 1.026666e+00 -1.761973e-01 -1.728016e-02 1.041819e+00 > Transition dipole moment: 0 -> 23 -9.847870e-03 2.770428e-04 1.456350e-01 1.459679e-01 -2.503079e-02 7.041726e-04 3.701674e-01 3.710134e-01 > Transition dipole moment: 0 -> 24 1.532497e-02 -1.181693e-03 -2.039775e-02 2.554055e-02 3.895220e-02 -3.003564e-03 -5.184593e-02 6.491761e-02 > Transition dipole moment: 0 -> 25 4.775863e-02 -7.583491e-02 -6.904879e-03 8.988603e-02 1.213904e-01 -1.927532e-01 -1.755046e-02 2.284675e-01 > Transition dipole moment: 0 -> 26 2.370056e-01 -1.050567e-01 -7.908979e-03 2.593667e-01 6.024082e-01 -2.670276e-01 -2.010262e-02 6.592446e-01 > Transition dipole moment: 0 -> 27 7.253997e-02 1.705517e-02 1.294282e-03 7.452920e-02 1.843782e-01 4.334992e-02 3.289738e-03 1.894344e-01 > Transition dipole moment: 0 -> 28 3.534256e-03 -3.094244e-03 -8.630509e-02 8.643283e-02 8.983186e-03 -7.864785e-03 -2.193657e-01 2.196904e-01 > Transition dipole moment: 0 -> 29 2.048578e-02 3.421080e-03 7.449610e-03 2.206508e-02 5.206968e-02 8.695520e-03 1.893502e-02 5.608386e-02 > Transition dipole moment: 0 -> 30 1.249790e-02 -4.414153e-04 -1.744865e-02 2.146737e-02 3.176650e-02 -1.121966e-03 -4.435006e-02 5.456461e-02 > Transition dipole moment: 0 -> 31 3.032011e-01 -6.600868e-03 4.849918e-03 3.033117e-01 7.706604e-01 -1.677774e-02 1.232726e-02 7.709416e-01 > Transition dipole moment: 0 -> 32 -6.020205e-03 -1.978558e-04 8.363402e-02 8.385065e-02 -1.530184e-02 -5.028994e-04 2.125765e-01 2.131271e-01 > Transition dipole moment: 0 -> 33 8.958141e-02 -6.789108e-02 -1.593351e-03 1.124125e-01 2.276933e-01 -1.725620e-01 -4.049896e-03 2.857241e-01 > Transition dipole moment: 0 -> 34 -1.611060e-04 4.706372e-03 -1.215593e-01 1.216505e-01 -4.094907e-04 1.196241e-02 -3.089730e-01 3.092048e-01 > Transition dipole moment: 0 -> 35 1.885135e-02 3.607815e-02 2.188350e-02 4.621573e-02 4.791536e-02 9.170153e-02 5.562232e-02 1.174687e-01 > Transition dipole moment: 0 -> 36 -6.695369e-02 -2.830607e-02 4.699849e-03 7.284311e-02 -1.701793e-01 -7.194688e-02 1.194583e-02 1.851488e-01 > Transition dipole moment: 0 -> 37 1.805497e-02 6.945243e-03 1.398919e-02 2.387290e-02 4.589115e-02 1.765305e-02 3.555698e-02 6.067888e-02 > Transition dipole moment: 0 -> 38 6.330142e-03 -3.313628e-03 5.201632e-04 7.163895e-03 1.608962e-02 -8.422405e-03 1.322123e-03 1.820881e-02 > Transition dipole moment: 0 -> 39 -2.972906e-02 1.950172e-02 4.647076e-04 3.555770e-02 -7.556374e-02 4.956844e-02 1.181169e-03 9.037867e-02 > Transition dipole moment: 0 -> 40 -6.361334e-01 -5.253139e-02 6.429530e-03 6.383311e-01 -1.616890e+00 -1.335215e-01 1.634224e-02 1.622476e+00 > Transition dipole moment: 0 -> 41 1.832528e-02 7.260810e-04 -1.943014e-01 1.951650e-01 4.657824e-02 1.845514e-03 -4.938649e-01 4.960600e-01 > Transition dipole moment: 0 -> 42 -2.876303e-01 2.817127e-01 9.393925e-04 4.026091e-01 -7.310833e-01 7.160425e-01 2.387698e-03 1.023331e+00 > Transition dipole moment: 0 -> 43 4.122797e-01 -1.333863e-02 -4.049663e-03 4.125153e-01 1.047911e+00 -3.390342e-02 -1.029322e-02 1.048509e+00 > Transition dipole moment: 0 -> 44 -3.738888e-03 2.396710e-02 1.521461e-01 1.540677e-01 -9.503308e-03 6.091832e-02 3.867170e-01 3.916011e-01 > Transition dipole moment: 0 -> 45 -1.159783e-02 1.527651e-01 -3.511655e-02 1.571778e-01 -2.947876e-02 3.882903e-01 -8.925739e-02 3.995062e-01 > Transition dipole moment: 0 -> 46 1.348909e-02 1.539283e-02 5.062106e-01 5.066241e-01 3.428586e-02 3.912467e-02 1.286659e+00 1.287710e+00 > Transition dipole moment: 0 -> 47 -4.219865e-01 -4.545361e-02 2.330978e-03 4.244338e-01 -1.072583e+00 -1.155316e-01 5.924755e-03 1.078803e+00 > Transition dipole moment: 0 -> 48 1.173051e-02 6.769566e-04 -1.459653e-01 1.464375e-01 2.981598e-02 1.720652e-03 -3.710069e-01 3.722070e-01 > Transition dipole moment: 0 -> 49 -1.436932e-01 2.067926e-01 -1.384742e-03 2.518190e-01 -3.652317e-01 5.256144e-01 -3.519664e-03 6.400602e-01 < Core kinetic: 2.613705e-05 7.112310e-04 < Core repulsion: 2.185451e+01 5.946963e+02 > Core kinetic: 3.299553e-02 8.978613e-01 > Core repulsion: 2.180702e+01 5.934041e+02 < (inc. core rep.): -1.185673e+01 -3.226407e+02 < Total: -1.185671e+01 -3.226400e+02 < Error: -1.677722e-07 -4.565350e-06 > (inc. core rep.): 4.033604e+00 1.097608e+02 > Total: 4.066600e+00 1.106587e+02 > Error: 2.438909e-02 6.636663e-01 < Atom coordinates: 0 C 7.532557e-05 3.775607e-02 -7.342836e-06 3.986057e-05 1.997965e-02 -3.885662e-06 < Atom coordinates: 1 C 2.822791e+00 -2.832357e-02 3.779650e-03 1.493757e+00 -1.498819e-02 2.000104e-03 < Atom coordinates: 2 H -6.616396e-01 1.967648e+00 1.884875e-03 -3.501246e-01 1.041234e+00 9.974327e-04 < Atom coordinates: 3 H -6.957085e-01 -9.835093e-01 -1.738407e+00 -3.681531e-01 -5.204507e-01 -9.199254e-01 < Atom coordinates: 4 H -6.993428e-01 -9.841336e-01 1.703724e+00 -3.700763e-01 -5.207810e-01 9.015719e-01 < Atom coordinates: 5 H 3.499760e+00 9.826434e-01 -1.702083e+00 1.851993e+00 5.199925e-01 -9.007035e-01 < Atom coordinates: 6 H 3.458391e+00 9.902019e-01 1.719659e+00 1.830102e+00 5.239923e-01 9.100041e-01 < Atom coordinates: 7 H 3.515083e+00 -1.965666e+00 1.150995e-06 1.860102e+00 -1.040186e+00 6.090805e-07 > Atom coordinates: 0 C -7.192239e-05 3.785039e-02 -2.717948e-06 -3.805969e-05 2.002956e-02 -1.438276e-06 > Atom coordinates: 1 C 2.823314e+00 -2.836837e-02 3.779214e-03 1.494033e+00 -1.501189e-02 1.999874e-03 > Atom coordinates: 2 H -6.669359e-01 1.974240e+00 1.856266e-03 -3.529273e-01 1.044723e+00 9.822935e-04 > Atom coordinates: 3 H -7.012961e-01 -9.872146e-01 -1.743870e+00 -3.711099e-01 -5.224115e-01 -9.228162e-01 > Atom coordinates: 4 H -7.049833e-01 -9.879110e-01 1.709107e+00 -3.730611e-01 -5.227800e-01 9.044204e-01 > Atom coordinates: 5 H 3.503815e+00 9.880276e-01 -1.711044e+00 1.854139e+00 5.228417e-01 -9.054456e-01 > Atom coordinates: 6 H 3.462247e+00 9.956186e-01 1.728685e+00 1.832142e+00 5.268587e-01 9.147809e-01 > Atom coordinates: 7 H 3.519217e+00 -1.976167e+00 -5.952087e-06 1.862289e+00 -1.045742e+00 -3.149708e-06 < Center of Mass: 1.409688e+00 4.008517e-03 9.965593e-04 7.459748e-01 2.121216e-03 5.273565e-04 > Center of Mass: 1.409688e+00 4.008509e-03 9.965587e-04 7.459748e-01 2.121212e-03 5.273561e-04 < Atom momenta: 0 C 4.785236e-03 -2.441469e-03 -4.663135e-04 3.987235e-01 -2.034322e-01 -3.885496e-02 < Atom momenta: 1 C -5.215378e-03 1.417124e-03 1.253911e-05 -4.345646e-01 1.180800e-01 1.044805e-03 < Atom momenta: 2 H -1.254403e-03 1.351197e-03 -2.581189e-05 -1.045215e-01 1.125868e-01 -2.150742e-03 < Atom momenta: 3 H -5.345225e-04 4.966405e-04 7.508839e-04 -4.453838e-02 4.138191e-02 6.256641e-02 < Atom momenta: 4 H -7.680067e-04 1.910144e-04 -2.829645e-04 -6.399315e-02 1.591603e-02 -2.357765e-02 < Atom momenta: 5 H 9.374723e-04 -7.604652e-05 -3.527718e-05 7.811365e-02 -6.336477e-03 -2.939425e-03 < Atom momenta: 6 H 1.025896e-03 -7.823343e-05 4.080486e-05 8.548142e-02 -6.518698e-03 3.400012e-03 < Atom momenta: 7 H 1.023706e-03 -8.602265e-04 6.139295e-06 8.529898e-02 -7.167724e-02 5.115487e-04 > Atom momenta: 0 C -4.520214e-03 3.558359e-03 -1.696420e-04 -3.766409e-01 2.964956e-01 -1.413520e-02 > Atom momenta: 1 C 2.799726e-02 -1.431431e-03 -1.509606e-05 2.332835e+00 -1.192721e-01 -1.257859e-03 > Atom momenta: 2 H -2.945682e-02 3.639869e-02 -1.778902e-04 -2.454451e+00 3.032873e+00 -1.482247e-02 > Atom momenta: 3 H -3.029371e-02 -1.921427e-02 -2.830291e-02 -2.524184e+00 -1.601003e+00 -2.358302e+00 > Atom momenta: 4 H -3.080765e-02 -1.990114e-02 2.834233e-02 -2.567007e+00 -1.658236e+00 2.361587e+00 > Atom momenta: 5 H 2.251611e-02 2.858363e-02 -4.773435e-02 1.876125e+00 2.381694e+00 -3.977402e+00 > Atom momenta: 6 H 2.154434e-02 2.875477e-02 4.808953e-02 1.795154e+00 2.395954e+00 4.006997e+00 > Atom momenta: 7 H 2.302069e-02 -5.674862e-02 -3.197289e-05 1.918169e+00 -4.728505e+00 -2.664099e-03 < Energy of MO: 0 occ -1.267310e+00 -3.448555e+01 < Energy of MO: 1 occ -8.274280e-01 -2.251564e+01 < Energy of MO: 2 occ -5.676449e-01 -1.544653e+01 < Energy of MO: 3 occ -5.623145e-01 -1.530148e+01 < Energy of MO: 4 occ -4.990734e-01 -1.358059e+01 < Energy of MO: 5 occ -4.427662e-01 -1.204838e+01 < Energy of MO: 6 occ -4.364565e-01 -1.187668e+01 < Energy of MO: 7 unocc 1.458167e-01 3.967907e+00 < Energy of MO: 8 unocc 1.466590e-01 3.990826e+00 < Energy of MO: 9 unocc 1.509169e-01 4.106690e+00 < Energy of MO: 10 unocc 1.540596e-01 4.192209e+00 < Energy of MO: 11 unocc 1.736638e-01 4.725671e+00 < Energy of MO: 12 unocc 1.783192e-01 4.852351e+00 < Energy of MO: 13 unocc 1.839949e-01 5.006797e+00 > Energy of MO: 0 occ -3.495133e+00 -9.510817e+01 > Energy of MO: 1 occ -3.054185e+00 -8.310928e+01 > Energy of MO: 2 occ -2.775202e+00 -7.551770e+01 > Energy of MO: 3 occ -2.773383e+00 -7.546819e+01 > Energy of MO: 4 occ -2.678736e+00 -7.289271e+01 > Energy of MO: 5 occ -2.620107e+00 -7.129731e+01 > Energy of MO: 6 occ -2.552995e+00 -6.947108e+01 > Energy of MO: 7 unocc -2.493133e+00 -6.784216e+01 > Energy of MO: 8 unocc -2.473061e+00 -6.729594e+01 > Energy of MO: 9 unocc -2.471075e+00 -6.724191e+01 > Energy of MO: 10 unocc -2.408762e+00 -6.554626e+01 > Energy of MO: 11 unocc -2.068815e+00 -5.629578e+01 > Energy of MO: 12 unocc -2.012526e+00 -5.476405e+01 > Energy of MO: 13 unocc -1.993195e+00 -5.423803e+01 < Electronic energy(SCF): -1.212598e+01 -3.299673e+02 > Electronic energy(SCF): 4.053807e+00 1.103106e+02 < Core repulsion energy: 2.185430e+01 5.946906e+02 > Core repulsion energy: 2.178028e+01 5.926764e+02 < Total Dipole moment(SCF): -1.733918e-02 -3.246764e-02 -1.352730e-02 3.921458e-02 -4.407180e-02 -8.252454e-02 -3.438298e-02 9.967353e-02 > Total Dipole moment(SCF): 6.624063e+00 -1.662891e-01 -1.819903e-02 6.626175e+00 1.683669e+01 -4.226649e-01 -4.625733e-02 1.684206e+01 < Electronic Dipole moment(SCF): 1.026395e-02 -2.133166e-02 5.286964e-04 2.367843e-02 2.608836e-02 -5.421969e-02 1.343812e-03 6.018458e-02 > Electronic Dipole moment(SCF): 6.656319e+00 -1.545398e-01 -4.090914e-03 6.658114e+00 1.691868e+01 -3.928011e-01 -1.039807e-02 1.692324e+01 < Core Dipole moment: -2.760312e-02 -1.113598e-02 -1.405600e-02 3.291677e-02 -7.016016e-02 -2.830485e-02 -3.572680e-02 8.366610e-02 > Core Dipole moment: -3.225618e-02 -1.174931e-02 -1.410812e-02 3.711532e-02 -8.198705e-02 -2.986378e-02 -3.585926e-02 9.433774e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.173903e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.159471e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 4.160034e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 3.676457e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 3.744247e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 3.752117e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 3.743732e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 4.257148e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -6.910285e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.533739e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Excitation energies: 1 2.692289e-01 7.326150e+00 -6.100144e-01 (6 -> 8) < Excitation energies: 2 2.853470e-01 7.764750e+00 8.579288e-01 (6 -> 7) < Excitation energies: 3 2.895452e-01 7.878989e+00 -7.919356e-01 (5 -> 7) < Excitation energies: 4 2.934296e-01 7.984689e+00 7.680278e-01 (6 -> 10) < Excitation energies: 5 2.951211e-01 8.030719e+00 5.758460e-01 (6 -> 12) < Excitation energies: 6 3.012046e-01 8.196260e+00 5.904300e-01 (5 -> 13) < Excitation energies: 7 3.231854e-01 8.794394e+00 7.119580e-01 (6 -> 9) < Excitation energies: 8 3.247978e-01 8.838268e+00 8.526764e-01 (4 -> 7) < Excitation energies: 9 3.350586e-01 9.117482e+00 8.500730e-01 (6 -> 11) < Excitation energies: 10 3.402836e-01 9.259663e+00 8.916388e-01 (5 -> 11) < Excitation energies: 11 3.425608e-01 9.321627e+00 5.926236e-01 (5 -> 9) < Excitation energies: 12 3.464170e-01 9.426562e+00 5.815303e-01 (5 -> 8) < Excitation energies: 13 3.490502e-01 9.498216e+00 6.901570e-01 (5 -> 12) < Excitation energies: 14 3.606620e-01 9.814191e+00 5.939479e-01 (6 -> 12) < Excitation energies: 15 3.618044e-01 9.845276e+00 6.401096e-01 (6 -> 13) < Excitation energies: 16 3.880298e-01 1.055891e+01 8.847991e-01 (4 -> 8) < Excitation energies: 17 3.940871e-01 1.072374e+01 9.009285e-01 (4 -> 9) < Excitation energies: 18 4.002557e-01 1.089160e+01 8.977316e-01 (4 -> 10) < Excitation energies: 19 4.018972e-01 1.093627e+01 9.723270e-01 (4 -> 12) < Excitation energies: 20 4.052864e-01 1.102849e+01 9.667859e-01 (4 -> 13) < Excitation energies: 21 4.123482e-01 1.122065e+01 8.585528e-01 (4 -> 11) < Excitation energies: 22 4.336880e-01 1.180135e+01 -7.776911e-01 (3 -> 7) < Excitation energies: 23 4.391726e-01 1.195059e+01 7.690419e-01 (2 -> 7) < Excitation energies: 24 4.635133e-01 1.261294e+01 8.281658e-01 (3 -> 8) < Excitation energies: 25 4.690931e-01 1.276477e+01 7.580092e-01 (3 -> 9) < Excitation energies: 26 4.719434e-01 1.284234e+01 7.536550e-01 (2 -> 8) < Excitation energies: 27 4.755226e-01 1.293973e+01 8.456239e-01 (2 -> 9) < Excitation energies: 28 4.765308e-01 1.296717e+01 8.296795e-01 (3 -> 10) < Excitation energies: 29 4.811448e-01 1.309272e+01 6.639020e-01 (2 -> 10) < Excitation energies: 30 4.873421e-01 1.326136e+01 5.373624e-01 (3 -> 12) < Excitation energies: 31 4.887665e-01 1.330012e+01 7.926205e-01 (3 -> 11) < Excitation energies: 32 4.931687e-01 1.341991e+01 8.266076e-01 (2 -> 11) < Excitation energies: 33 4.949484e-01 1.346834e+01 -7.417152e-01 (2 -> 12) < Excitation energies: 34 5.032491e-01 1.369422e+01 7.221699e-01 (2 -> 13) < Excitation energies: 35 5.036045e-01 1.370389e+01 6.335621e-01 (3 -> 13) < Excitation energies: 36 7.092337e-01 1.929938e+01 9.191591e-01 (1 -> 7) < Excitation energies: 37 7.140194e-01 1.942961e+01 9.321904e-01 (1 -> 8) < Excitation energies: 38 7.171241e-01 1.951410e+01 9.474946e-01 (1 -> 9) < Excitation energies: 39 7.269424e-01 1.978127e+01 9.557494e-01 (1 -> 10) < Excitation energies: 40 7.439420e-01 2.024385e+01 9.832925e-01 (1 -> 12) < Excitation energies: 41 7.468298e-01 2.032244e+01 9.735156e-01 (1 -> 11) < Excitation energies: 42 7.477561e-01 2.034764e+01 9.747312e-01 (1 -> 13) < Excitation energies: 43 1.107592e+00 3.013936e+01 -7.773384e-01 (0 -> 7) < Excitation energies: 44 1.148964e+00 3.126515e+01 9.371734e-01 (0 -> 8) < Excitation energies: 45 1.152933e+00 3.137315e+01 9.481874e-01 (0 -> 9) < Excitation energies: 46 1.162317e+00 3.162850e+01 9.570473e-01 (0 -> 10) < Excitation energies: 47 1.171312e+00 3.187327e+01 8.384507e-01 (0 -> 11) < Excitation energies: 48 1.176298e+00 3.200896e+01 9.933847e-01 (0 -> 12) < Excitation energies: 49 1.181366e+00 3.214686e+01 9.928447e-01 (0 -> 13) > Excitation energies: 1 -5.256607e-02 -1.430407e+00 1.220419e-03 (6 -> 7) > Excitation energies: 2 -3.680751e-02 -1.001591e+00 2.974951e-02 (6 -> 7) > Excitation energies: 3 -1.874819e-02 -5.101684e-01 2.572044e-02 (6 -> 8) > Excitation energies: 4 2.667123e-02 7.257668e-01 9.729429e-01 (6 -> 7) > Excitation energies: 5 4.222430e-02 1.148991e+00 9.388198e-01 (6 -> 8) > Excitation energies: 6 4.329587e-02 1.178150e+00 9.390675e-01 (6 -> 9) > Excitation energies: 7 8.245032e-02 2.243605e+00 2.255710e-02 (6 -> 7) > Excitation energies: 8 8.528803e-02 2.320824e+00 9.529359e-02 (6 -> 7) > Excitation energies: 9 1.536047e-01 4.179831e+00 8.842231e-02 (6 -> 11) > Excitation energies: 10 1.907214e-01 5.189836e+00 4.031556e-02 (6 -> 8) > Excitation energies: 11 1.922647e-01 5.231829e+00 4.182516e-02 (6 -> 9) > Excitation energies: 12 2.039825e-01 5.550692e+00 1.675179e-01 (6 -> 10) > Excitation energies: 13 2.592757e-01 7.055308e+00 9.180796e-01 (5 -> 11) > Excitation energies: 14 2.770452e-01 7.538843e+00 5.717718e-02 (5 -> 11) > Excitation energies: 15 2.799819e-01 7.618756e+00 1.167398e-01 (5 -> 11) > Excitation energies: 16 2.988688e-01 8.132698e+00 2.084634e-01 (5 -> 12) > Excitation energies: 17 3.005070e-01 8.177276e+00 4.710740e-01 (5 -> 12) > Excitation energies: 18 3.009088e-01 8.188210e+00 -9.208112e-02 (5 -> 13) > Excitation energies: 19 3.015490e-01 8.205631e+00 7.625642e-01 (5 -> 12) > Excitation energies: 20 3.028104e-01 8.239957e+00 1.978083e-01 (5 -> 12) > Excitation energies: 21 3.038123e-01 8.267220e+00 6.889447e-01 (5 -> 13) > Excitation energies: 22 3.394801e-01 9.237797e+00 5.604921e-01 (6 -> 11) > Excitation energies: 23 3.486312e-01 9.486812e+00 9.225423e-01 (6 -> 12) > Excitation energies: 24 3.631809e-01 9.882736e+00 8.778764e-02 (5 -> 10) > Excitation energies: 25 3.681414e-01 1.001772e+01 8.783530e-01 (6 -> 13) > Excitation energies: 26 4.116042e-01 1.120041e+01 6.042384e-01 (6 -> 11) > Excitation energies: 27 4.881835e-01 1.328425e+01 2.574137e-01 (4 -> 11) > Excitation energies: 28 5.313629e-01 1.445924e+01 1.672471e-01 (4 -> 12) > Excitation energies: 29 5.481292e-01 1.491547e+01 -7.968005e-02 (4 -> 11) > Excitation energies: 30 5.492970e-01 1.494725e+01 4.206151e-02 (4 -> 11) > Excitation energies: 31 5.602870e-01 1.524631e+01 9.249832e-01 (4 -> 11) > Excitation energies: 32 5.878512e-01 1.599637e+01 9.199011e-01 (4 -> 12) > Excitation energies: 33 6.053075e-01 1.647139e+01 9.233354e-01 (4 -> 13) > Excitation energies: 34 6.978915e-01 1.899075e+01 7.356891e-01 (3 -> 11) > Excitation energies: 35 7.032197e-01 1.913574e+01 7.345491e-01 (2 -> 11) > Excitation energies: 36 7.559747e-01 2.057128e+01 7.943204e-01 (3 -> 12) > Excitation energies: 37 7.594387e-01 2.066554e+01 7.933991e-01 (2 -> 12) > Excitation energies: 38 7.733057e-01 2.104289e+01 -7.306664e-01 (3 -> 13) > Excitation energies: 39 7.788695e-01 2.119429e+01 7.293617e-01 (2 -> 13) > Excitation energies: 40 8.683022e-01 2.362789e+01 9.348673e-01 (1 -> 11) > Excitation energies: 41 8.928154e-01 2.429494e+01 9.433020e-01 (1 -> 12) > Excitation energies: 42 9.120193e-01 2.481751e+01 9.229489e-01 (1 -> 13) > Excitation energies: 43 9.741470e-01 2.650810e+01 9.731695e-01 (0 -> 7) > Excitation energies: 44 1.005006e+00 2.734782e+01 9.934631e-01 (0 -> 8) > Excitation energies: 45 1.006642e+00 2.739235e+01 9.942128e-01 (0 -> 9) > Excitation energies: 46 1.041179e+00 2.833215e+01 9.847637e-01 (0 -> 10) > Excitation energies: 47 1.378970e+00 3.752399e+01 9.848328e-01 (0 -> 11) > Excitation energies: 48 1.424406e+00 3.876037e+01 9.784856e-01 (0 -> 12) > Excitation energies: 49 1.443148e+00 3.927038e+01 9.769942e-01 (0 -> 13) < Total dipole moment: 0 -1.733918e-02 -3.246764e-02 -1.352730e-02 3.921458e-02 -4.407180e-02 -8.252454e-02 -3.438298e-02 9.967353e-02 < Total dipole moment: 1 -2.466052e-02 -8.121136e-02 -1.670149e-02 8.650067e-02 -6.268079e-02 -2.064187e-01 -4.245095e-02 2.198628e-01 < Total dipole moment: 2 -3.778682e-02 -3.810563e-02 -3.480899e-02 6.396522e-02 -9.604454e-02 -9.685487e-02 -8.847566e-02 1.625834e-01 < Total dipole moment: 3 -9.032239e-02 -5.070303e-02 -3.972234e-02 1.109360e-01 -2.295767e-01 -1.288743e-01 -1.009641e-01 2.819712e-01 < Total dipole moment: 4 1.036461e-01 8.402308e-02 2.368312e-02 1.355112e-01 2.634423e-01 2.135654e-01 6.019650e-02 3.444352e-01 < Total dipole moment: 5 6.083693e-02 3.974748e-02 9.193385e-03 7.324966e-02 1.546321e-01 1.010280e-01 2.336726e-02 1.861821e-01 < Total dipole moment: 6 1.566950e-02 2.913164e-02 5.770418e-03 3.357802e-02 3.982791e-02 7.404526e-02 1.466694e-02 8.534683e-02 < Total dipole moment: 7 -1.873838e-02 -1.116784e-01 -9.986723e-03 1.136791e-01 -4.762821e-02 -2.838583e-01 -2.538372e-02 2.889434e-01 < Total dipole moment: 8 -1.007436e-01 -6.497002e-02 -5.372642e-02 1.313655e-01 -2.560646e-01 -1.651373e-01 -1.365590e-01 3.338979e-01 < Total dipole moment: 9 1.860158e-02 -1.600562e-02 -4.802614e-03 2.500527e-02 4.728051e-02 -4.068223e-02 -1.220703e-02 6.355707e-02 < Total dipole moment: 10 -3.560003e-02 -3.146563e-02 -5.645900e-03 4.784688e-02 -9.048627e-02 -7.997768e-02 -1.435045e-02 1.216147e-01 < Total dipole moment: 11 -4.549312e-02 -1.004740e-01 -1.988370e-02 1.120715e-01 -1.156320e-01 -2.553795e-01 -5.053934e-02 2.848573e-01 < Total dipole moment: 12 -2.254809e-02 -8.289394e-02 -1.804984e-02 8.778165e-02 -5.731153e-02 -2.106954e-01 -4.587812e-02 2.231187e-01 < Total dipole moment: 13 1.794429e-02 -2.093796e-02 -2.147015e-03 2.765873e-02 4.560985e-02 -5.321899e-02 -5.457168e-03 7.030149e-02 < Total dipole moment: 14 4.474005e-02 1.876635e-02 8.331706e-03 4.922668e-02 1.137179e-01 4.769931e-02 2.117709e-02 1.251218e-01 < Total dipole moment: 15 4.689210e-02 7.999702e-03 7.102646e-03 4.809691e-02 1.191879e-01 2.033322e-02 1.805313e-02 1.222502e-01 < Total dipole moment: 16 -6.378544e-02 -5.433141e-02 -5.511452e-02 1.002900e-01 -1.621264e-01 -1.380967e-01 -1.400872e-01 2.549119e-01 < Total dipole moment: 17 -5.609277e-02 -1.832150e-01 -7.486367e-03 1.917555e-01 -1.425736e-01 -4.656861e-01 -1.902845e-02 4.873940e-01 < Total dipole moment: 18 9.544747e-02 1.104406e-01 2.136357e-02 1.475254e-01 2.426033e-01 2.807120e-01 5.430079e-02 3.749722e-01 < Total dipole moment: 19 3.076489e-02 -2.605148e-02 -1.073736e-02 4.171869e-02 7.819656e-02 -6.621628e-02 -2.729164e-02 1.060383e-01 < Total dipole moment: 20 -3.121388e-02 -2.757790e-02 -1.552387e-02 4.445040e-02 -7.933780e-02 -7.009606e-02 -3.945776e-02 1.129817e-01 < Total dipole moment: 21 -4.513397e-02 -5.071648e-02 -2.222719e-02 7.143728e-02 -1.147191e-01 -1.289085e-01 -5.649589e-02 1.815755e-01 < Total dipole moment: 22 -1.355579e-01 -6.785434e-02 -3.570523e-02 1.557402e-01 -3.445538e-01 -1.724686e-01 -9.075365e-02 3.958522e-01 < Total dipole moment: 23 -7.932125e-02 -3.510013e-02 -5.012339e-02 1.001810e-01 -2.016146e-01 -8.921566e-02 -1.274010e-01 2.546348e-01 < Total dipole moment: 24 -8.547662e-02 -5.916062e-02 -3.672778e-02 1.102504e-01 -2.172599e-01 -1.503713e-01 -9.335273e-02 2.802287e-01 < Total dipole moment: 25 -7.541234e-02 -1.353205e-01 -9.700339e-03 1.552184e-01 -1.916791e-01 -3.439504e-01 -2.465581e-02 3.945259e-01 < Total dipole moment: 26 -6.052422e-02 -6.686145e-02 -3.837032e-02 9.800978e-02 -1.538372e-01 -1.699449e-01 -9.752765e-02 2.491161e-01 < Total dipole moment: 27 -5.171058e-02 -1.438248e-01 -1.147784e-02 1.532687e-01 -1.314352e-01 -3.655662e-01 -2.917376e-02 3.895703e-01 < Total dipole moment: 28 3.561004e-02 6.743592e-02 2.453728e-02 8.011090e-02 9.051171e-02 1.714050e-01 6.236756e-02 2.036216e-01 < Total dipole moment: 29 3.931534e-02 5.439446e-02 5.349084e-03 6.732805e-02 9.992966e-02 1.382570e-01 1.359602e-02 1.711309e-01 < Total dipole moment: 30 8.378884e-03 1.878675e-02 -9.096561e-05 2.057075e-02 2.129700e-02 4.775116e-02 -2.312116e-04 5.228565e-02 < Total dipole moment: 31 -6.895494e-02 -3.276207e-02 -7.935778e-03 7.675359e-02 -1.752660e-01 -8.327289e-02 -2.017074e-02 1.950882e-01 < Total dipole moment: 32 -2.973615e-02 -5.316275e-03 -2.295675e-02 3.794093e-02 -7.558177e-02 -1.351263e-02 -5.835026e-02 9.643623e-02 < Total dipole moment: 33 -1.357441e-02 -2.112654e-02 -1.100522e-02 2.741734e-02 -3.450272e-02 -5.369832e-02 -2.797250e-02 6.968793e-02 < Total dipole moment: 34 -2.223052e-02 -1.295177e-02 -1.057474e-02 2.781671e-02 -5.650435e-02 -3.292012e-02 -2.687832e-02 7.070304e-02 < Total dipole moment: 35 -2.343865e-02 -1.588283e-02 -7.626886e-03 2.932242e-02 -5.957512e-02 -4.037014e-02 -1.938561e-02 7.453016e-02 < Total dipole moment: 36 -7.939119e-02 -6.247131e-02 -5.544548e-02 1.152381e-01 -2.017923e-01 -1.587863e-01 -1.409284e-01 2.929062e-01 < Total dipole moment: 37 -3.942395e-02 -5.058504e-02 -5.450667e-02 8.416692e-02 -1.002057e-01 -1.285744e-01 -1.385422e-01 2.139310e-01 < Total dipole moment: 38 -2.167654e-02 -1.925207e-01 2.934309e-04 1.937374e-01 -5.509629e-02 -4.893390e-01 7.458271e-04 4.924315e-01 < Total dipole moment: 39 1.344807e-01 1.263678e-01 2.853797e-02 1.867305e-01 3.418159e-01 3.211949e-01 7.253631e-02 4.746217e-01 < Total dipole moment: 40 6.032301e-02 -2.414258e-02 -6.946328e-03 6.534509e-02 1.533258e-01 -6.136432e-02 -1.765581e-02 1.660907e-01 < Total dipole moment: 41 -1.184739e-03 -3.481640e-02 -1.065108e-02 3.642844e-02 -3.011306e-03 -8.849448e-02 -2.707235e-02 9.259187e-02 < Total dipole moment: 42 -1.006157e-03 -2.689041e-02 -1.063050e-02 2.893292e-02 -2.557397e-03 -6.834862e-02 -2.702004e-02 7.354017e-02 < Total dipole moment: 43 -1.139047e-01 -8.464528e-02 -5.571547e-02 1.524576e-01 -2.895169e-01 -2.151469e-01 -1.416146e-01 3.875086e-01 < Total dipole moment: 44 -9.420763e-02 -7.644601e-02 -6.738525e-02 1.387798e-01 -2.394520e-01 -1.943064e-01 -1.712763e-01 3.527432e-01 < Total dipole moment: 45 -7.245077e-02 -2.157686e-01 -1.099315e-02 2.278729e-01 -1.841515e-01 -5.484291e-01 -2.794181e-02 5.791952e-01 < Total dipole moment: 46 8.164704e-02 9.808194e-02 1.697768e-02 1.287422e-01 2.075261e-01 2.492995e-01 4.315297e-02 3.272300e-01 < Total dipole moment: 47 -7.774332e-02 -6.782361e-02 -3.594548e-02 1.092527e-01 -1.976039e-01 -1.723904e-01 -9.136432e-02 2.776926e-01 < Total dipole moment: 48 7.952731e-03 -5.028341e-02 -1.865836e-02 5.421994e-02 2.021383e-02 -1.278077e-01 -4.742482e-02 1.378134e-01 < Total dipole moment: 49 -5.419912e-02 -5.047124e-02 -2.293196e-02 7.752913e-02 -1.377604e-01 -1.282851e-01 -5.828723e-02 1.970594e-01 > Total dipole moment: 0 6.624063e+00 -1.662891e-01 -1.819903e-02 6.626175e+00 1.683669e+01 -4.226649e-01 -4.625733e-02 1.684206e+01 > Total dipole moment: 1 6.624064e+00 -1.662891e-01 -1.819902e-02 6.626176e+00 1.683670e+01 -4.226649e-01 -4.625731e-02 1.684206e+01 > Total dipole moment: 2 6.624965e+00 -1.662942e-01 -1.819358e-02 6.627077e+00 1.683899e+01 -4.226777e-01 -4.624349e-02 1.684435e+01 > Total dipole moment: 3 6.624897e+00 -1.663110e-01 -1.820512e-02 6.627009e+00 1.683881e+01 -4.227204e-01 -4.627281e-02 1.684418e+01 > Total dipole moment: 4 7.585499e+00 -1.716090e-01 -1.234403e-02 7.587450e+00 1.928042e+01 -4.361866e-01 -3.137539e-02 1.928538e+01 > Total dipole moment: 5 7.735229e+00 -1.988038e-01 -2.722503e-02 7.737832e+00 1.966100e+01 -5.053090e-01 -6.919914e-02 1.966761e+01 > Total dipole moment: 6 7.730352e+00 -2.026823e-01 -2.069151e-02 7.733037e+00 1.964860e+01 -5.151671e-01 -5.259259e-02 1.965542e+01 > Total dipole moment: 7 6.624606e+00 -1.663118e-01 -1.819836e-02 6.626719e+00 1.683807e+01 -4.227226e-01 -4.625564e-02 1.684344e+01 > Total dipole moment: 8 6.634240e+00 -1.666861e-01 -1.816528e-02 6.636358e+00 1.686256e+01 -4.236740e-01 -4.617156e-02 1.686794e+01 > Total dipole moment: 9 6.619859e+00 -1.695819e-01 -1.846527e-02 6.622056e+00 1.682601e+01 -4.310344e-01 -4.693405e-02 1.683159e+01 > Total dipole moment: 10 6.626246e+00 -1.663544e-01 -1.821722e-02 6.628359e+00 1.684224e+01 -4.228308e-01 -4.630355e-02 1.684761e+01 > Total dipole moment: 11 6.626484e+00 -1.663665e-01 -1.820200e-02 6.628597e+00 1.684285e+01 -4.228616e-01 -4.626489e-02 1.684822e+01 > Total dipole moment: 12 6.593900e+00 -1.739347e-01 -1.948138e-02 6.596223e+00 1.676003e+01 -4.420979e-01 -4.951674e-02 1.676593e+01 > Total dipole moment: 13 6.515706e+00 -5.566062e-01 -4.400741e-02 6.539585e+00 1.656128e+01 -1.414752e+00 -1.118557e-01 1.662197e+01 > Total dipole moment: 14 6.623940e+00 -1.677079e-01 -1.829655e-02 6.626088e+00 1.683638e+01 -4.262710e-01 -4.650521e-02 1.684184e+01 > Total dipole moment: 15 6.625017e+00 -1.694321e-01 -1.858587e-02 6.627209e+00 1.683912e+01 -4.306534e-01 -4.724059e-02 1.684469e+01 > Total dipole moment: 16 6.635833e+00 -1.883775e-01 -1.764205e-02 6.638530e+00 1.686661e+01 -4.788079e-01 -4.484162e-02 1.687346e+01 > Total dipole moment: 17 6.675216e+00 -2.877681e-01 -1.526495e-02 6.681434e+00 1.696671e+01 -7.314336e-01 -3.879963e-02 1.698251e+01 > Total dipole moment: 18 6.626341e+00 -1.608857e-01 -1.815906e-02 6.628319e+00 1.684248e+01 -4.089308e-01 -4.615574e-02 1.684751e+01 > Total dipole moment: 19 6.738468e+00 -4.878285e-01 -1.102426e-02 6.756112e+00 1.712748e+01 -1.239937e+00 -2.802089e-02 1.717233e+01 > Total dipole moment: 20 6.630006e+00 -1.728000e-01 -1.782724e-02 6.632281e+00 1.685180e+01 -4.392140e-01 -4.531232e-02 1.685758e+01 > Total dipole moment: 21 6.434271e+00 2.263956e-01 -2.710278e-02 6.438309e+00 1.635429e+01 5.754404e-01 -6.888841e-02 1.636455e+01 > Total dipole moment: 22 6.422868e+00 -2.081475e-01 -2.887821e-02 6.426304e+00 1.632530e+01 -5.290582e-01 -7.340111e-02 1.633404e+01 > Total dipole moment: 23 6.378415e+00 -6.882347e-01 -9.661366e-03 6.415446e+00 1.621232e+01 -1.749318e+00 -2.455675e-02 1.630644e+01 > Total dipole moment: 24 6.619170e+00 -1.663262e-01 -1.853028e-02 6.621286e+00 1.682426e+01 -4.227591e-01 -4.709929e-02 1.682963e+01 > Total dipole moment: 25 6.284292e+00 7.885625e-01 -1.645532e-02 6.333595e+00 1.597308e+01 2.004326e+00 -4.182527e-02 1.609840e+01 > Total dipole moment: 26 6.156049e+00 -2.233473e-01 -3.671585e-02 6.160208e+00 1.564712e+01 -5.676924e-01 -9.332240e-02 1.565769e+01 > Total dipole moment: 27 6.540970e+00 -2.017416e-01 -2.082500e-02 6.544114e+00 1.662549e+01 -5.127761e-01 -5.293189e-02 1.663348e+01 > Total dipole moment: 28 6.560098e+00 -1.935055e-01 -1.887371e-02 6.562979e+00 1.667411e+01 -4.918421e-01 -4.797221e-02 1.668143e+01 > Total dipole moment: 29 6.616354e+00 -1.698545e-01 -1.841932e-02 6.618559e+00 1.681710e+01 -4.317273e-01 -4.681724e-02 1.682270e+01 > Total dipole moment: 30 6.619174e+00 -1.682482e-01 -1.833014e-02 6.621337e+00 1.682426e+01 -4.276443e-01 -4.659057e-02 1.682976e+01 > Total dipole moment: 31 5.580392e+00 -5.575662e-01 -4.629021e-02 5.608369e+00 1.418394e+01 -1.417192e+00 -1.176580e-01 1.425505e+01 > Total dipole moment: 32 5.925366e+00 -6.450887e-01 -8.419617e-03 5.960384e+00 1.506078e+01 -1.639652e+00 -2.140053e-02 1.514979e+01 > Total dipole moment: 33 5.768136e+00 7.693737e-01 -1.511339e-02 5.819240e+00 1.466114e+01 1.955553e+00 -3.841441e-02 1.479104e+01 > Total dipole moment: 34 5.249426e+00 -6.378960e-01 -4.922888e-02 5.288271e+00 1.334271e+01 -1.621370e+00 -1.251274e-01 1.344145e+01 > Total dipole moment: 35 5.256893e+00 -6.382007e-01 -4.898194e-02 5.295717e+00 1.336169e+01 -1.622145e+00 -1.244997e-01 1.346037e+01 > Total dipole moment: 36 5.646599e+00 -6.732037e-01 -6.069499e-03 5.686591e+00 1.435222e+01 -1.711113e+00 -1.542713e-02 1.445388e+01 > Total dipole moment: 37 5.654020e+00 -6.755385e-01 -5.053647e-03 5.694236e+00 1.437109e+01 -1.717048e+00 -1.284509e-02 1.447331e+01 > Total dipole moment: 38 5.502587e+00 8.741844e-01 -1.236627e-02 5.571608e+00 1.398618e+01 2.221955e+00 -3.143194e-02 1.416162e+01 > Total dipole moment: 39 5.511294e+00 8.744742e-01 -1.211810e-02 5.580252e+00 1.400831e+01 2.222692e+00 -3.080115e-02 1.418359e+01 > Total dipole moment: 40 5.954329e+00 -5.904760e-01 -4.608417e-02 5.983712e+00 1.513440e+01 -1.500841e+00 -1.171343e-01 1.520908e+01 > Total dipole moment: 41 6.266198e+00 -6.667264e-01 -6.421244e-03 6.301571e+00 1.592709e+01 -1.694650e+00 -1.632118e-02 1.601700e+01 > Total dipole moment: 42 6.133675e+00 7.634518e-01 -1.396868e-02 6.181022e+00 1.559025e+01 1.940501e+00 -3.550484e-02 1.571059e+01 > Total dipole moment: 43 7.207565e+00 -1.661729e-01 -9.599941e-03 7.209487e+00 1.831981e+01 -4.223696e-01 -2.440062e-02 1.832469e+01 > Total dipole moment: 44 7.355135e+00 -1.844123e-01 -2.429800e-02 7.357486e+00 1.869489e+01 -4.687294e-01 -6.175937e-02 1.870087e+01 > Total dipole moment: 45 7.354986e+00 -1.894471e-01 -1.591459e-02 7.357443e+00 1.869451e+01 -4.815265e-01 -4.045086e-02 1.870076e+01 > Total dipole moment: 46 5.226025e+00 -3.332243e-01 -6.103425e-02 5.236993e+00 1.328323e+01 -8.469719e-01 -1.551336e-01 1.331111e+01 > Total dipole moment: 47 5.605419e+00 -6.456185e-01 -4.936773e-02 5.642693e+00 1.424756e+01 -1.640999e+00 -1.254803e-01 1.434230e+01 > Total dipole moment: 48 6.001331e+00 -6.857763e-01 -5.878797e-03 6.040389e+00 1.525387e+01 -1.743070e+00 -1.494242e-02 1.535314e+01 > Total dipole moment: 49 5.859807e+00 8.615080e-01 -1.268111e-02 5.922812e+00 1.489415e+01 2.189735e+00 -3.223218e-02 1.505429e+01 < Electronic dipole moment: 0 1.026395e-02 -2.133166e-02 5.286964e-04 2.367843e-02 2.608836e-02 -5.421969e-02 1.343812e-03 6.018458e-02 < Electronic dipole moment: 1 2.942608e-03 -7.007538e-02 -2.645486e-03 7.018701e-02 7.479366e-03 -1.781139e-01 -6.724157e-03 1.783976e-01 < Electronic dipole moment: 2 -1.018370e-02 -2.696965e-02 -2.075299e-02 3.552121e-02 -2.588438e-02 -6.855003e-02 -5.274886e-02 9.028593e-02 < Electronic dipole moment: 3 -6.271927e-02 -3.956705e-02 -2.566633e-02 7.847305e-02 -1.594165e-01 -1.005694e-01 -6.523733e-02 1.994586e-01 < Electronic dipole moment: 4 1.312493e-01 9.515906e-02 3.773912e-02 1.664508e-01 3.336024e-01 2.418703e-01 9.592330e-02 4.230757e-01 < Electronic dipole moment: 5 8.844006e-02 5.088346e-02 2.324938e-02 1.046485e-01 2.247922e-01 1.293329e-01 5.909405e-02 2.659900e-01 < Electronic dipole moment: 6 4.327263e-02 4.026762e-02 1.982642e-02 6.234652e-02 1.099881e-01 1.023501e-01 5.039374e-02 1.584691e-01 < Electronic dipole moment: 7 8.864749e-03 -1.005424e-01 4.069277e-03 1.010145e-01 2.253195e-02 -2.555534e-01 1.034307e-02 2.567532e-01 < Electronic dipole moment: 8 -7.314044e-02 -5.383403e-02 -3.967042e-02 9.910282e-02 -1.859045e-01 -1.368325e-01 -1.008322e-01 2.518943e-01 < Electronic dipole moment: 9 4.620470e-02 -4.869635e-03 9.253387e-03 4.737313e-02 1.174407e-01 -1.237738e-02 2.351977e-02 1.204105e-01 < Electronic dipole moment: 10 -7.996904e-03 -2.032965e-02 8.410100e-03 2.340887e-02 -2.032611e-02 -5.167283e-02 2.137635e-02 5.949941e-02 < Electronic dipole moment: 11 -1.789000e-02 -8.933802e-02 -5.827703e-03 9.129784e-02 -4.547184e-02 -2.270746e-01 -1.481255e-02 2.320560e-01 < Electronic dipole moment: 12 5.055038e-03 -7.175796e-02 -3.993838e-03 7.204657e-02 1.284863e-02 -1.823906e-01 -1.015133e-02 1.831242e-01 < Electronic dipole moment: 13 4.554742e-02 -9.801975e-03 1.190899e-02 4.808815e-02 1.157700e-01 -2.491414e-02 3.026963e-02 1.222279e-01 < Electronic dipole moment: 14 7.234318e-02 2.990233e-02 2.238771e-02 8.141802e-02 1.838781e-01 7.600416e-02 5.690389e-02 2.069440e-01 < Electronic dipole moment: 15 7.449523e-02 1.913568e-02 2.115865e-02 7.977093e-02 1.893480e-01 4.863806e-02 5.377993e-02 2.027575e-01 < Electronic dipole moment: 16 -3.618231e-02 -4.319543e-02 -4.105852e-02 6.971948e-02 -9.196628e-02 -1.097918e-01 -1.043604e-01 1.772093e-01 < Electronic dipole moment: 17 -2.848964e-02 -1.720790e-01 6.569634e-03 1.745451e-01 -7.241347e-02 -4.373813e-01 1.669835e-02 4.436495e-01 < Electronic dipole moment: 18 1.230506e-01 1.215765e-01 3.541957e-02 1.765697e-01 3.127635e-01 3.090168e-01 9.002758e-02 4.487954e-01 < Electronic dipole moment: 19 5.836801e-02 -1.491550e-02 3.318645e-03 6.033498e-02 1.483567e-01 -3.791144e-02 8.435155e-03 1.533563e-01 < Electronic dipole moment: 20 -3.610760e-03 -1.644192e-02 -1.467874e-03 1.689761e-02 -9.177638e-03 -4.179121e-02 -3.730965e-03 4.294944e-02 < Electronic dipole moment: 21 -1.753084e-02 -3.958050e-02 -8.171190e-03 4.405355e-02 -4.455897e-02 -1.006036e-01 -2.076910e-02 1.119730e-01 < Electronic dipole moment: 22 -1.079547e-01 -5.671835e-02 -2.164923e-02 1.238543e-01 -2.743936e-01 -1.441637e-01 -5.502685e-02 3.148063e-01 < Electronic dipole moment: 23 -5.171813e-02 -2.396415e-02 -3.606739e-02 6.745296e-02 -1.314544e-01 -6.091081e-02 -9.167419e-02 1.714484e-01 < Electronic dipole moment: 24 -5.787349e-02 -4.802464e-02 -2.267178e-02 7.854754e-02 -1.470998e-01 -1.220665e-01 -5.762594e-02 1.996480e-01 < Electronic dipole moment: 25 -4.780922e-02 -1.241845e-01 4.355661e-03 1.331408e-01 -1.215189e-01 -3.156456e-01 1.107099e-02 3.384103e-01 < Electronic dipole moment: 26 -3.292109e-02 -5.572547e-02 -2.431432e-02 6.913981e-02 -8.367709e-02 -1.416401e-01 -6.180085e-02 1.757359e-01 < Electronic dipole moment: 27 -2.410746e-02 -1.326888e-01 2.578161e-03 1.348856e-01 -6.127506e-02 -3.372614e-01 6.553033e-03 3.428452e-01 < Electronic dipole moment: 28 6.321316e-02 7.857190e-02 3.859328e-02 1.079763e-01 1.606719e-01 1.997099e-01 9.809436e-02 2.744485e-01 < Electronic dipole moment: 29 6.691847e-02 6.553044e-02 1.940508e-02 9.564977e-02 1.700898e-01 1.665618e-01 4.932281e-02 2.431175e-01 < Electronic dipole moment: 30 3.598201e-02 2.992273e-02 1.396503e-02 4.883745e-02 9.145716e-02 7.605601e-02 3.549558e-02 1.241324e-01 < Electronic dipole moment: 31 -4.135181e-02 -2.162609e-02 6.120222e-03 4.706503e-02 -1.051058e-01 -5.496804e-02 1.555606e-02 1.196274e-01 < Electronic dipole moment: 32 -2.133025e-03 5.819706e-03 -8.900752e-03 1.084630e-02 -5.421611e-03 1.479222e-02 -2.262346e-02 2.756854e-02 < Electronic dipole moment: 33 1.402871e-02 -9.990558e-03 3.050776e-03 1.749066e-02 3.565744e-02 -2.539347e-02 7.754301e-03 4.445684e-02 < Electronic dipole moment: 34 5.372608e-03 -1.815789e-03 3.481258e-03 6.654409e-03 1.365581e-02 -4.615275e-03 8.848478e-03 1.691382e-02 < Electronic dipole moment: 35 4.164473e-03 -4.746851e-03 6.429115e-03 9.011601e-03 1.058504e-02 -1.206529e-02 1.634118e-02 2.290521e-02 < Electronic dipole moment: 36 -5.178806e-02 -5.133533e-02 -4.138948e-02 8.384753e-02 -1.316322e-01 -1.304814e-01 -1.052016e-01 2.131192e-01 < Electronic dipole moment: 37 -1.182082e-02 -3.944906e-02 -4.045067e-02 5.772536e-02 -3.004554e-02 -1.002695e-01 -1.028154e-01 1.467232e-01 < Electronic dipole moment: 38 5.926581e-03 -1.813847e-01 1.434943e-02 1.820479e-01 1.506387e-02 -4.610341e-01 3.647262e-02 4.627198e-01 < Electronic dipole moment: 39 1.620838e-01 1.375038e-01 4.259397e-02 2.167780e-01 4.119760e-01 3.494998e-01 1.082631e-01 5.509948e-01 < Electronic dipole moment: 40 8.792613e-02 -1.300660e-02 7.109672e-03 8.916683e-02 2.234860e-01 -3.305947e-02 1.807099e-02 2.266395e-01 < Electronic dipole moment: 41 2.641839e-02 -2.368042e-02 3.404919e-03 3.564108e-02 6.714885e-02 -6.018964e-02 8.654443e-03 9.059062e-02 < Electronic dipole moment: 42 2.659697e-02 -1.575443e-02 3.425501e-03 3.110201e-02 6.760276e-02 -4.004377e-02 8.706758e-03 7.905343e-02 < Electronic dipole moment: 43 -8.630156e-02 -7.350930e-02 -4.165947e-02 1.207770e-01 -2.193567e-01 -1.868420e-01 -1.058878e-01 3.069846e-01 < Electronic dipole moment: 44 -6.660450e-02 -6.531003e-02 -5.332925e-02 1.074503e-01 -1.692918e-01 -1.660016e-01 -1.355495e-01 2.731115e-01 < Electronic dipole moment: 45 -4.484765e-02 -2.046326e-01 3.062849e-03 2.095118e-01 -1.139914e-01 -5.201243e-01 7.784987e-03 5.325260e-01 < Electronic dipole moment: 46 1.092502e-01 1.092179e-01 3.103368e-02 1.575666e-01 2.776863e-01 2.776043e-01 7.887977e-02 4.004945e-01 < Electronic dipole moment: 47 -5.014020e-02 -5.668762e-02 -2.188948e-02 7.878246e-02 -1.274437e-01 -1.440856e-01 -5.563752e-02 2.002451e-01 < Electronic dipole moment: 48 3.555586e-02 -3.914743e-02 -4.602355e-03 5.308410e-02 9.037399e-02 -9.950286e-02 -1.169802e-02 1.349264e-01 < Electronic dipole moment: 49 -2.659599e-02 -3.933526e-02 -8.875955e-03 4.830520e-02 -6.760029e-02 -9.998029e-02 -2.256043e-02 1.227796e-01 > Electronic dipole moment: 0 6.656319e+00 -1.545398e-01 -4.090914e-03 6.658114e+00 1.691868e+01 -3.928011e-01 -1.039807e-02 1.692324e+01 > Electronic dipole moment: 1 6.656320e+00 -1.545398e-01 -4.090905e-03 6.658115e+00 1.691868e+01 -3.928011e-01 -1.039804e-02 1.692324e+01 > Electronic dipole moment: 2 6.657221e+00 -1.545449e-01 -4.085466e-03 6.659016e+00 1.692097e+01 -3.928140e-01 -1.038422e-02 1.692553e+01 > Electronic dipole moment: 3 6.657153e+00 -1.545616e-01 -4.097005e-03 6.658949e+00 1.692080e+01 -3.928566e-01 -1.041355e-02 1.692536e+01 > Electronic dipole moment: 4 7.617755e+00 -1.598596e-01 1.764090e-03 7.619433e+00 1.936241e+01 -4.063228e-01 4.483871e-03 1.936667e+01 > Electronic dipole moment: 5 7.767486e+00 -1.870545e-01 -1.311691e-02 7.769749e+00 1.974298e+01 -4.754452e-01 -3.333987e-02 1.974873e+01 > Electronic dipole moment: 6 7.762609e+00 -1.909330e-01 -6.583396e-03 7.764959e+00 1.973059e+01 -4.853033e-01 -1.673333e-02 1.973656e+01 > Electronic dipole moment: 7 6.656862e+00 -1.545625e-01 -4.090246e-03 6.658658e+00 1.692006e+01 -3.928588e-01 -1.039637e-02 1.692462e+01 > Electronic dipole moment: 8 6.666496e+00 -1.549368e-01 -4.057168e-03 6.668298e+00 1.694455e+01 -3.938102e-01 -1.031229e-02 1.694913e+01 > Electronic dipole moment: 9 6.652115e+00 -1.578326e-01 -4.357157e-03 6.653989e+00 1.690799e+01 -4.011706e-01 -1.107479e-02 1.691276e+01 > Electronic dipole moment: 10 6.658502e+00 -1.546051e-01 -4.109098e-03 6.660298e+00 1.692423e+01 -3.929670e-01 -1.044429e-02 1.692879e+01 > Electronic dipole moment: 11 6.658740e+00 -1.546172e-01 -4.093886e-03 6.660536e+00 1.692483e+01 -3.929978e-01 -1.040562e-02 1.692940e+01 > Electronic dipole moment: 12 6.626157e+00 -1.621854e-01 -5.373264e-03 6.628143e+00 1.684201e+01 -4.122342e-01 -1.365748e-02 1.684706e+01 > Electronic dipole moment: 13 6.547962e+00 -5.448569e-01 -2.989930e-02 6.570660e+00 1.664326e+01 -1.384888e+00 -7.599645e-02 1.670095e+01 > Electronic dipole moment: 14 6.656197e+00 -1.559586e-01 -4.188435e-03 6.658025e+00 1.691837e+01 -3.964072e-01 -1.064594e-02 1.692301e+01 > Electronic dipole moment: 15 6.657273e+00 -1.576827e-01 -4.477756e-03 6.659142e+00 1.692110e+01 -4.007896e-01 -1.138132e-02 1.692585e+01 > Electronic dipole moment: 16 6.668090e+00 -1.766282e-01 -3.533930e-03 6.670429e+00 1.694860e+01 -4.489441e-01 -8.982355e-03 1.695454e+01 > Electronic dipole moment: 17 6.707472e+00 -2.760187e-01 -1.156830e-03 6.713149e+00 1.704870e+01 -7.015698e-01 -2.940370e-03 1.706313e+01 > Electronic dipole moment: 18 6.658597e+00 -1.491364e-01 -4.050943e-03 6.660268e+00 1.692447e+01 -3.790670e-01 -1.029647e-02 1.692872e+01 > Electronic dipole moment: 19 6.770724e+00 -4.760792e-01 3.083854e-03 6.787441e+00 1.720947e+01 -1.210073e+00 7.838376e-03 1.725196e+01 > Electronic dipole moment: 20 6.662262e+00 -1.610507e-01 -3.719118e-03 6.664209e+00 1.693378e+01 -4.093502e-01 -9.453057e-03 1.693873e+01 > Electronic dipole moment: 21 6.466527e+00 2.381449e-01 -1.299466e-02 6.470923e+00 1.643627e+01 6.053041e-01 -3.302915e-02 1.644745e+01 > Electronic dipole moment: 22 6.455124e+00 -1.963982e-01 -1.477010e-02 6.458128e+00 1.640729e+01 -4.991944e-01 -3.754185e-02 1.641493e+01 > Electronic dipole moment: 23 6.410672e+00 -6.764854e-01 4.446751e-03 6.446267e+00 1.629431e+01 -1.719455e+00 1.130252e-02 1.638478e+01 > Electronic dipole moment: 24 6.651427e+00 -1.545769e-01 -4.422167e-03 6.653224e+00 1.690624e+01 -3.928953e-01 -1.124003e-02 1.691081e+01 > Electronic dipole moment: 25 6.316548e+00 8.003118e-01 -2.347205e-03 6.367047e+00 1.605507e+01 2.034190e+00 -5.966001e-03 1.618342e+01 > Electronic dipole moment: 26 6.188305e+00 -2.115980e-01 -2.260773e-02 6.191963e+00 1.572910e+01 -5.378286e-01 -5.746314e-02 1.573840e+01 > Electronic dipole moment: 27 6.573226e+00 -1.899923e-01 -6.716886e-03 6.575975e+00 1.670748e+01 -4.829123e-01 -1.707262e-02 1.671446e+01 > Electronic dipole moment: 28 6.592355e+00 -1.817562e-01 -4.765597e-03 6.594861e+00 1.675610e+01 -4.619783e-01 -1.211294e-02 1.676247e+01 > Electronic dipole moment: 29 6.648610e+00 -1.581052e-01 -4.311200e-03 6.650491e+00 1.689908e+01 -4.018635e-01 -1.095798e-02 1.690387e+01 > Electronic dipole moment: 30 6.651430e+00 -1.564989e-01 -4.222020e-03 6.653272e+00 1.690625e+01 -3.977805e-01 -1.073131e-02 1.691093e+01 > Electronic dipole moment: 31 5.612648e+00 -5.458169e-01 -3.218209e-02 5.639217e+00 1.426593e+01 -1.387328e+00 -8.179874e-02 1.433346e+01 > Electronic dipole moment: 32 5.957622e+00 -6.333394e-01 5.688501e-03 5.991195e+00 1.514277e+01 -1.609788e+00 1.445873e-02 1.522810e+01 > Electronic dipole moment: 33 5.800392e+00 7.811230e-01 -1.005271e-03 5.852752e+00 1.474313e+01 1.985417e+00 -2.555145e-03 1.487621e+01 > Electronic dipole moment: 34 5.281682e+00 -6.261467e-01 -3.512076e-02 5.318783e+00 1.342470e+01 -1.591507e+00 -8.926809e-02 1.351900e+01 > Electronic dipole moment: 35 5.289149e+00 -6.264514e-01 -3.487382e-02 5.326232e+00 1.344368e+01 -1.592281e+00 -8.864043e-02 1.353794e+01 > Electronic dipole moment: 36 5.678855e+00 -6.614544e-01 8.038619e-03 5.717253e+00 1.443421e+01 -1.681250e+00 2.043213e-02 1.453181e+01 > Electronic dipole moment: 37 5.686276e+00 -6.637892e-01 9.054470e-03 5.724896e+00 1.445308e+01 -1.687184e+00 2.301417e-02 1.455124e+01 > Electronic dipole moment: 38 5.534843e+00 8.859337e-01 1.741844e-03 5.605299e+00 1.406817e+01 2.251819e+00 4.427325e-03 1.424725e+01 > Electronic dipole moment: 39 5.543550e+00 8.862235e-01 1.990016e-03 5.613942e+00 1.409030e+01 2.252556e+00 5.058117e-03 1.426922e+01 > Electronic dipole moment: 40 5.986585e+00 -5.787267e-01 -3.197605e-02 6.014578e+00 1.521638e+01 -1.470977e+00 -8.127503e-02 1.528753e+01 > Electronic dipole moment: 41 6.298454e+00 -6.549771e-01 7.686873e-03 6.332423e+00 1.600908e+01 -1.664786e+00 1.953809e-02 1.609542e+01 > Electronic dipole moment: 42 6.165932e+00 7.752011e-01 1.394394e-04 6.214471e+00 1.567224e+01 1.970365e+00 3.544197e-04 1.579561e+01 > Electronic dipole moment: 43 7.239822e+00 -1.544236e-01 4.508176e-03 7.241470e+00 1.840179e+01 -3.925058e-01 1.145864e-02 1.840598e+01 > Electronic dipole moment: 44 7.387391e+00 -1.726630e-01 -1.018988e-02 7.389415e+00 1.877688e+01 -4.388656e-01 -2.590010e-02 1.878202e+01 > Electronic dipole moment: 45 7.387242e+00 -1.776977e-01 -1.806471e-03 7.389379e+00 1.877650e+01 -4.516627e-01 -4.591591e-03 1.878193e+01 > Electronic dipole moment: 46 5.258281e+00 -3.214750e-01 -4.692613e-02 5.268308e+00 1.336522e+01 -8.171081e-01 -1.192743e-01 1.339071e+01 > Electronic dipole moment: 47 5.637675e+00 -6.338692e-01 -3.525961e-02 5.673307e+00 1.432954e+01 -1.611135e+00 -8.962100e-02 1.442011e+01 > Electronic dipole moment: 48 6.033587e+00 -6.740270e-01 8.229320e-03 6.071125e+00 1.533585e+01 -1.713206e+00 2.091685e-02 1.543126e+01 > Electronic dipole moment: 49 5.892063e+00 8.732573e-01 1.427003e-03 5.956424e+00 1.497613e+01 2.219599e+00 3.627080e-03 1.513972e+01 < Transition dipole moment: 0 -> 1 -1.128250e-01 -1.551858e-01 -2.547975e-02 1.935493e-01 -2.867727e-01 -3.944431e-01 -6.476307e-02 4.919534e-01 < Transition dipole moment: 0 -> 2 3.476028e-02 6.415532e-02 1.359962e+00 1.361918e+00 8.835183e-02 1.630666e-01 3.456679e+00 3.461651e+00 < Transition dipole moment: 0 -> 3 1.611139e-01 1.345788e+00 -7.302800e-02 1.357364e+00 4.095107e-01 3.420652e+00 -1.856187e-01 3.450075e+00 < Transition dipole moment: 0 -> 4 -1.674021e-03 -8.951250e-02 -1.309264e-01 1.586096e-01 -4.254938e-03 -2.275181e-01 -3.327817e-01 4.031454e-01 < Transition dipole moment: 0 -> 5 -2.046740e-02 -1.356544e-02 -1.933175e-02 3.125144e-02 -5.202295e-02 -3.447992e-02 -4.913643e-02 7.943325e-02 < Transition dipole moment: 0 -> 6 -2.221650e-03 2.318029e-03 1.808147e-02 1.836433e-02 -5.646871e-03 5.891844e-03 4.595853e-02 4.667748e-02 < Transition dipole moment: 0 -> 7 -5.915301e-02 -5.959631e-03 1.577132e-01 1.685469e-01 -1.503520e-01 -1.514788e-02 4.008670e-01 4.284035e-01 < Transition dipole moment: 0 -> 8 -1.548562e+00 2.488989e-01 5.170244e-02 1.569289e+00 -3.936052e+00 6.326381e-01 1.314145e-01 3.988735e+00 < Transition dipole moment: 0 -> 9 5.798690e-02 2.796983e-02 6.841006e-01 6.871233e-01 1.473880e-01 7.109223e-02 1.738811e+00 1.746494e+00 < Transition dipole moment: 0 -> 10 -1.561625e-01 -6.354365e-01 2.318969e-02 6.547549e-01 -3.969256e-01 -1.615119e+00 5.894232e-02 1.664221e+00 < Transition dipole moment: 0 -> 11 4.326058e-02 1.158322e-01 -2.539441e-02 1.262278e-01 1.099575e-01 2.944161e-01 -6.454616e-02 3.208391e-01 < Transition dipole moment: 0 -> 12 -1.832154e-02 -1.977205e-02 -2.394222e-01 2.409349e-01 -4.656872e-02 -5.025554e-02 -6.085507e-01 6.123955e-01 < Transition dipole moment: 0 -> 13 1.259169e-03 3.501768e-03 -3.625998e-02 3.645043e-02 3.200488e-03 8.900608e-03 -9.216369e-02 9.264777e-02 < Transition dipole moment: 0 -> 14 -4.024293e-03 7.673017e-03 -4.169786e-03 9.615469e-03 -1.022874e-02 1.950287e-02 -1.059854e-02 2.444009e-02 < Transition dipole moment: 0 -> 15 -2.385197e-03 -1.751777e-03 2.156665e-03 3.661843e-03 -6.062568e-03 -4.452573e-03 5.481697e-03 9.307478e-03 < Transition dipole moment: 0 -> 16 7.362457e-03 -3.644459e-02 -6.125807e-01 6.137080e-01 1.871350e-02 -9.263293e-02 -1.557025e+00 1.559890e+00 < Transition dipole moment: 0 -> 17 -4.991116e-03 -6.670049e-01 4.837969e-02 6.687757e-01 -1.268615e-02 -1.695358e+00 1.229689e-01 1.699859e+00 < Transition dipole moment: 0 -> 18 4.103739e-03 6.141083e-02 1.724333e-02 6.391763e-02 1.043067e-02 1.560908e-01 4.382818e-02 1.624624e-01 < Transition dipole moment: 0 -> 19 -2.276612e-03 -2.429034e-02 -2.674120e-02 3.619801e-02 -5.786572e-03 -6.173990e-02 -6.796938e-02 9.200617e-02 < Transition dipole moment: 0 -> 20 -1.271020e-02 1.714671e-02 -1.330947e-02 2.515354e-02 -3.230611e-02 4.358259e-02 -3.382931e-02 6.393394e-02 < Transition dipole moment: 0 -> 21 4.026847e-01 6.132435e-02 1.867527e-02 4.077553e-01 1.023523e+00 1.558710e-01 4.746782e-02 1.036411e+00 < Transition dipole moment: 0 -> 22 -8.587397e-03 -2.055756e-03 -4.242411e-03 9.796304e-03 -2.182699e-02 -5.225212e-03 -1.078313e-02 2.489973e-02 < Transition dipole moment: 0 -> 23 1.364593e-02 -1.117505e-03 2.461587e-04 1.369383e-02 3.468451e-02 -2.840416e-03 6.256732e-04 3.480625e-02 < Transition dipole moment: 0 -> 24 -2.450735e-03 5.294219e-03 1.693167e-02 1.790855e-02 -6.229149e-03 1.345657e-02 4.303601e-02 4.551900e-02 < Transition dipole moment: 0 -> 25 -1.092205e-03 1.534735e-02 -3.836906e-02 4.133907e-02 -2.776108e-03 3.900908e-02 -9.752444e-02 1.050735e-01 < Transition dipole moment: 0 -> 26 -1.979493e-03 4.305284e-04 2.337641e-03 3.093269e-03 -5.031370e-03 1.094294e-03 5.941691e-03 7.862306e-03 < Transition dipole moment: 0 -> 27 3.162035e-03 4.615029e-02 -1.393357e-01 1.468138e-01 8.037093e-03 1.173024e-01 -3.541562e-01 3.731636e-01 < Transition dipole moment: 0 -> 28 -1.920761e-02 8.817437e-02 7.449816e-01 7.504274e-01 -4.882089e-02 2.241169e-01 1.893555e+00 1.907397e+00 < Transition dipole moment: 0 -> 29 -9.461797e-02 6.251761e-01 -8.042798e-02 6.373903e-01 -2.404950e-01 1.589039e+00 -2.044276e-01 1.620085e+00 < Transition dipole moment: 0 -> 30 1.239718e-01 3.135916e-01 1.554718e-02 3.375654e-01 3.151050e-01 7.970704e-01 3.951699e-02 8.580058e-01 < Transition dipole moment: 0 -> 31 4.191827e-02 1.214513e-01 6.349772e-02 1.433161e-01 1.065456e-01 3.086984e-01 1.613951e-01 3.642733e-01 < Transition dipole moment: 0 -> 32 1.068397e-02 -2.835452e-03 1.962782e-02 2.252639e-02 2.715594e-02 -7.207002e-03 4.988895e-02 5.725638e-02 < Transition dipole moment: 0 -> 33 -5.020197e-03 -4.479592e-02 1.036823e-01 1.130570e-01 -1.276007e-02 -1.138599e-01 2.635342e-01 2.873624e-01 < Transition dipole moment: 0 -> 34 3.289110e-02 3.173657e-01 -1.379193e-01 3.475983e-01 8.360085e-02 8.066634e-01 -3.505559e-01 8.835069e-01 < Transition dipole moment: 0 -> 35 -1.469095e-02 -1.457852e-01 -2.673199e-01 3.048427e-01 -3.734068e-02 -3.705491e-01 -6.794595e-01 7.748331e-01 < Transition dipole moment: 0 -> 36 3.928085e-02 4.790355e-04 1.026374e-03 3.929718e-02 9.984198e-02 1.217587e-03 2.608784e-03 9.988348e-02 < Transition dipole moment: 0 -> 37 2.733550e-02 4.382627e-04 5.763314e-03 2.793989e-02 6.947994e-02 1.113953e-03 1.464889e-02 7.101614e-02 < Transition dipole moment: 0 -> 38 5.631765e-02 1.280005e-03 6.608271e-04 5.633607e-02 1.431452e-01 3.253448e-03 1.679655e-03 1.431920e-01 < Transition dipole moment: 0 -> 39 1.083355e+00 -2.028001e-02 -2.589675e-03 1.083548e+00 2.753614e+00 -5.154664e-02 -6.582300e-03 2.754104e+00 < Transition dipole moment: 0 -> 40 2.776782e-02 3.667629e-04 7.721711e-03 2.882379e-02 7.057877e-02 9.322185e-04 1.962664e-02 7.326279e-02 < Transition dipole moment: 0 -> 41 1.648520e-03 4.651278e-03 2.593511e-03 5.574792e-03 4.190121e-03 1.182237e-02 6.592048e-03 1.416971e-02 < Transition dipole moment: 0 -> 42 7.976141e-02 -5.749463e-03 3.201824e-04 7.996900e-02 2.027333e-01 -1.461368e-02 8.138226e-04 2.032610e-01 < Transition dipole moment: 0 -> 43 1.040425e+00 -1.203624e-02 2.950405e-03 1.040499e+00 2.644497e+00 -3.059307e-02 7.499182e-03 2.644684e+00 < Transition dipole moment: 0 -> 44 -3.726261e-02 -1.803870e-02 -2.384660e-01 2.420329e-01 -9.471213e-02 -4.584980e-02 -6.061203e-01 6.151865e-01 < Transition dipole moment: 0 -> 45 -1.538158e-01 -2.241877e-01 1.364402e-02 2.722235e-01 -3.909609e-01 -5.698285e-01 3.467964e-02 6.919231e-01 < Transition dipole moment: 0 -> 46 3.788858e-02 4.095288e-03 4.119091e-03 3.833122e-02 9.630317e-02 1.040919e-02 1.046969e-02 9.742826e-02 < Transition dipole moment: 0 -> 47 -7.926533e-01 3.545097e-02 4.876077e-03 7.934607e-01 -2.014724e+00 9.010741e-02 1.239375e-02 2.016776e+00 < Transition dipole moment: 0 -> 48 2.633402e-03 -4.417689e-03 -6.925360e-03 8.626204e-03 6.693442e-03 -1.122865e-02 -1.760251e-02 2.192563e-02 < Transition dipole moment: 0 -> 49 -7.760206e-04 4.991623e-03 -3.460662e-03 6.123291e-03 -1.972448e-03 1.268744e-02 -8.796128e-03 1.556386e-02 > Transition dipole moment: 0 -> 1 -1.434760e-03 2.074512e-05 -2.857547e-06 1.434913e-03 -3.646796e-03 5.272885e-05 -7.263161e-06 3.647185e-03 > Transition dipole moment: 0 -> 2 -3.491835e-02 4.589683e-04 -3.369642e-04 3.492300e-02 -8.875362e-02 1.166581e-03 -8.564778e-04 8.876542e-02 > Transition dipole moment: 0 -> 3 -1.036646e-02 -7.573680e-05 -4.000264e-03 1.111176e-02 -2.634891e-02 -1.925038e-04 -1.016766e-02 2.824329e-02 > Transition dipole moment: 0 -> 4 -1.144037e+00 1.686865e-02 -6.518324e-03 1.144180e+00 -2.907853e+00 4.287585e-02 -1.656793e-02 2.908217e+00 > Transition dipole moment: 0 -> 5 6.244202e-02 -8.299460e-02 -1.450055e-01 1.783640e-01 1.587118e-01 -2.109513e-01 -3.685674e-01 4.533561e-01 > Transition dipole moment: 0 -> 6 6.062169e-02 -1.506783e-01 7.338621e-02 1.782259e-01 1.540850e-01 -3.829861e-01 1.865292e-01 4.530052e-01 > Transition dipole moment: 0 -> 7 -2.996600e-02 6.611336e-04 -1.564867e-03 3.001412e-02 -7.616600e-02 1.680434e-03 -3.977497e-03 7.628830e-02 > Transition dipole moment: 0 -> 8 -1.281913e-01 4.663863e-04 6.906454e-04 1.281940e-01 -3.258299e-01 1.185436e-03 1.755446e-03 3.258368e-01 > Transition dipole moment: 0 -> 9 5.915053e-02 -6.745826e-05 -9.183074e-04 5.915770e-02 1.503457e-01 -1.714618e-04 -2.334105e-03 1.503639e-01 > Transition dipole moment: 0 -> 10 1.360959e-03 -1.546131e-03 -7.887760e-03 8.152269e-03 3.459215e-03 -3.929875e-03 -2.004869e-02 2.072100e-02 > Transition dipole moment: 0 -> 11 5.803977e-03 -6.345328e-03 2.166132e-03 8.868002e-03 1.475224e-02 -1.612822e-02 5.505760e-03 2.254022e-02 > Transition dipole moment: 0 -> 12 -1.240421e-03 -2.391655e-03 -3.979024e-02 3.988135e-02 -3.152835e-03 -6.078983e-03 -1.011367e-01 1.013683e-01 > Transition dipole moment: 0 -> 13 1.558819e-01 6.447743e-01 -2.846679e-02 6.639604e-01 3.962123e-01 1.638853e+00 -7.235538e-02 1.687619e+00 > Transition dipole moment: 0 -> 14 2.778046e-03 4.527016e-02 -7.513252e-03 4.597340e-02 7.061090e-03 1.150653e-01 -1.909679e-02 1.168528e-01 > Transition dipole moment: 0 -> 15 -9.368777e-03 1.050079e-01 -1.570821e-03 1.054367e-01 -2.381306e-02 2.669034e-01 -3.992630e-03 2.679934e-01 > Transition dipole moment: 0 -> 16 2.789484e-02 -1.900599e-02 6.285482e-02 7.134478e-02 7.090163e-02 -4.830843e-02 1.597610e-01 1.813404e-01 > Transition dipole moment: 0 -> 17 -4.287315e-02 1.887513e-02 1.448398e-01 1.522266e-01 -1.089727e-01 4.797580e-02 3.681461e-01 3.869215e-01 > Transition dipole moment: 0 -> 18 3.448053e-02 -2.825017e-02 1.858524e-02 4.829483e-02 8.764079e-02 -7.180478e-02 4.723898e-02 1.227532e-01 > Transition dipole moment: 0 -> 19 2.670686e-02 -4.377371e-02 2.027159e-01 2.091008e-01 6.788207e-02 -1.112617e-01 5.152526e-01 5.314813e-01 > Transition dipole moment: 0 -> 20 -4.266343e-02 4.190128e-02 5.681345e-02 8.248426e-02 -1.084397e-01 1.065025e-01 1.444054e-01 2.096541e-01 > Transition dipole moment: 0 -> 21 -2.075331e-01 2.828537e-01 2.160072e-02 3.514866e-01 -5.274966e-01 7.189426e-01 5.490357e-02 8.933900e-01 > Transition dipole moment: 0 -> 22 4.096769e-01 -7.226969e-02 -6.799122e-03 4.160580e-01 1.041295e+00 -1.836913e-01 -1.728165e-02 1.057514e+00 > Transition dipole moment: 0 -> 23 -1.033668e-02 4.239829e-04 1.448995e-01 1.452684e-01 -2.627322e-02 1.077657e-03 3.682980e-01 3.692355e-01 > Transition dipole moment: 0 -> 24 1.528816e-02 -1.150364e-03 -2.017847e-02 2.534209e-02 3.885862e-02 -2.923935e-03 -5.128857e-02 6.441319e-02 > Transition dipole moment: 0 -> 25 4.734426e-02 -7.457267e-02 -6.868157e-03 8.859872e-02 1.203371e-01 -1.895449e-01 -1.745712e-02 2.251955e-01 > Transition dipole moment: 0 -> 26 2.392053e-01 -1.052448e-01 -7.876461e-03 2.614530e-01 6.079994e-01 -2.675055e-01 -2.001997e-02 6.645475e-01 > Transition dipole moment: 0 -> 27 7.117458e-02 1.731963e-02 1.293214e-03 7.326297e-02 1.809078e-01 4.402212e-02 3.287023e-03 1.862159e-01 > Transition dipole moment: 0 -> 28 3.589551e-03 -3.059611e-03 -8.648548e-02 8.661400e-02 9.123730e-03 -7.776757e-03 -2.198242e-01 2.201509e-01 > Transition dipole moment: 0 -> 29 -2.012712e-02 -3.482612e-03 -7.537428e-03 2.177251e-02 -5.115805e-02 -8.851918e-03 -1.915823e-02 5.534022e-02 > Transition dipole moment: 0 -> 30 1.226177e-02 -4.325033e-04 -1.795257e-02 2.174472e-02 3.116631e-02 -1.099314e-03 -4.563090e-02 5.526958e-02 > Transition dipole moment: 0 -> 31 3.056273e-01 -6.275806e-03 4.894160e-03 3.057309e-01 7.768272e-01 -1.595151e-02 1.243972e-02 7.770906e-01 > Transition dipole moment: 0 -> 32 -6.219713e-03 -1.566163e-04 8.418625e-02 8.441584e-02 -1.580894e-02 -3.980789e-04 2.139802e-01 2.145637e-01 > Transition dipole moment: 0 -> 33 8.994757e-02 -6.835414e-02 -1.533454e-03 1.129832e-01 2.286240e-01 -1.737389e-01 -3.897651e-03 2.871747e-01 > Transition dipole moment: 0 -> 34 -2.062805e-04 4.676282e-03 -1.212964e-01 1.213867e-01 -5.243128e-04 1.188593e-02 -3.083048e-01 3.085343e-01 > Transition dipole moment: 0 -> 35 1.884916e-02 3.598439e-02 2.179520e-02 4.609987e-02 4.790980e-02 9.146321e-02 5.539788e-02 1.171742e-01 > Transition dipole moment: 0 -> 36 -6.710924e-02 -2.829079e-02 4.698286e-03 7.298008e-02 -1.705747e-01 -7.190804e-02 1.194185e-02 1.854969e-01 > Transition dipole moment: 0 -> 37 1.800652e-02 6.875444e-03 1.395243e-02 2.379447e-02 4.576801e-02 1.747564e-02 3.546356e-02 6.047952e-02 > Transition dipole moment: 0 -> 38 6.351757e-03 -3.298144e-03 5.397384e-04 7.177318e-03 1.614456e-02 -8.383047e-03 1.371878e-03 1.824293e-02 > Transition dipole moment: 0 -> 39 -2.968410e-02 1.946824e-02 4.686506e-04 3.550180e-02 -7.544948e-02 4.948334e-02 1.191191e-03 9.023660e-02 > Transition dipole moment: 0 -> 40 -6.361747e-01 -5.306069e-02 6.387693e-03 6.384156e-01 -1.616995e+00 -1.348668e-01 1.623590e-02 1.622691e+00 > Transition dipole moment: 0 -> 41 1.880960e-02 6.146231e-04 -1.945011e-01 1.954095e-01 4.780923e-02 1.562217e-03 -4.943727e-01 4.966815e-01 > Transition dipole moment: 0 -> 42 -2.847310e-01 2.819228e-01 7.906578e-04 4.006905e-01 -7.237142e-01 7.165764e-01 2.009652e-03 1.018454e+00 > Transition dipole moment: 0 -> 43 4.130034e-01 -1.415662e-02 -4.129155e-03 4.132666e-01 1.049750e+00 -3.598254e-02 -1.049527e-02 1.050419e+00 > Transition dipole moment: 0 -> 44 -3.806723e-03 2.416992e-02 1.510830e-01 1.530515e-01 -9.675726e-03 6.143381e-02 3.840148e-01 3.890181e-01 > Transition dipole moment: 0 -> 45 -1.128293e-02 1.525226e-01 -3.510370e-02 1.569163e-01 -2.867835e-02 3.876740e-01 -8.922473e-02 3.988416e-01 > Transition dipole moment: 0 -> 46 1.355909e-02 1.529273e-02 5.061082e-01 5.065207e-01 3.446377e-02 3.887026e-02 1.286399e+00 1.287447e+00 > Transition dipole moment: 0 -> 47 -4.223570e-01 -4.556729e-02 2.287403e-03 4.248141e-01 -1.073525e+00 -1.158205e-01 5.813999e-03 1.079770e+00 > Transition dipole moment: 0 -> 48 1.195328e-02 5.850029e-04 -1.462324e-01 1.467213e-01 3.038222e-02 1.486929e-03 -3.716858e-01 3.729284e-01 > Transition dipole moment: 0 -> 49 -1.436421e-01 2.068797e-01 -1.454738e-03 2.518619e-01 -3.651019e-01 5.258359e-01 -3.697576e-03 6.401691e-01 < Core kinetic: 4.078703e-05 1.109880e-03 < Core repulsion: 2.185430e+01 5.946906e+02 > Core kinetic: 5.138455e-02 1.398256e+00 > Core repulsion: 2.178028e+01 5.926764e+02 < (inc. core rep.): -1.185675e+01 -3.226411e+02 < Total: -1.185671e+01 -3.226400e+02 < Error: -1.885110e-07 -5.129687e-06 > (inc. core rep.): 4.001241e+00 1.088802e+02 > Total: 4.052626e+00 1.102784e+02 > Error: 3.836301e-02 1.043919e+00 < Atom coordinates: 0 C 1.176787e-04 3.773446e-02 -1.146954e-05 6.227290e-05 1.996822e-02 -6.069419e-06 < Atom coordinates: 1 C 2.822745e+00 -2.831103e-02 3.779761e-03 1.493732e+00 -1.498155e-02 2.000163e-03 < Atom coordinates: 2 H -6.617720e-01 1.967790e+00 1.882153e-03 -3.501946e-01 1.041310e+00 9.959925e-04 < Atom coordinates: 3 H -6.957649e-01 -9.834569e-01 -1.738328e+00 -3.681829e-01 -5.204230e-01 -9.198835e-01 < Atom coordinates: 4 H -6.994238e-01 -9.841134e-01 1.703694e+00 -3.701191e-01 -5.207704e-01 9.015561e-01 < Atom coordinates: 5 H 3.499859e+00 9.826353e-01 -1.702087e+00 1.852045e+00 5.199882e-01 -9.007055e-01 < Atom coordinates: 6 H 3.458500e+00 9.901936e-01 1.719663e+00 1.830159e+00 5.239879e-01 9.100064e-01 < Atom coordinates: 7 H 3.515191e+00 -1.965757e+00 1.798942e-06 1.860159e+00 -1.040234e+00 9.519593e-07 > Atom coordinates: 0 C -1.117610e-04 3.788192e-02 -4.209661e-06 -5.914136e-05 2.004625e-02 -2.227657e-06 > Atom coordinates: 1 C 2.823562e+00 -2.838105e-02 3.779081e-03 1.494164e+00 -1.501861e-02 1.999803e-03 > Atom coordinates: 2 H -6.700427e-01 1.978077e+00 1.837521e-03 -3.545713e-01 1.046753e+00 9.723740e-04 > Atom coordinates: 3 H -7.044915e-01 -9.892403e-01 -1.746854e+00 -3.728008e-01 -5.234834e-01 -9.243951e-01 > Atom coordinates: 4 H -7.082328e-01 -9.900091e-01 1.712095e+00 -3.747807e-01 -5.238902e-01 9.060015e-01 > Atom coordinates: 5 H 3.506189e+00 9.910419e-01 -1.716078e+00 1.855395e+00 5.244368e-01 -9.081094e-01 > Atom coordinates: 6 H 3.464519e+00 9.986510e-01 1.733757e+00 1.833345e+00 5.284633e-01 9.174645e-01 > Atom coordinates: 7 H 3.521644e+00 -1.982151e+00 -9.336446e-06 1.863574e+00 -1.048909e+00 -4.940634e-06 < Center of Mass: 1.409688e+00 4.008518e-03 9.965599e-04 7.459748e-01 2.121216e-03 5.273568e-04 > Center of Mass: 1.409688e+00 4.008507e-03 9.965589e-04 7.459748e-01 2.121210e-03 5.273563e-04 < Atom momenta: 0 C 5.979771e-03 -3.049033e-03 -5.825219e-04 4.982566e-01 -2.540566e-01 -4.853787e-02 < Atom momenta: 1 C -6.517215e-03 1.770033e-03 1.566562e-05 -5.430384e-01 1.474857e-01 1.305318e-03 < Atom momenta: 2 H -1.566901e-03 1.686439e-03 -3.220051e-05 -1.305599e-01 1.405204e-01 -2.683065e-03 < Atom momenta: 3 H -6.681397e-04 6.205445e-04 9.380292e-04 -5.567187e-02 5.170605e-02 7.816005e-02 < Atom momenta: 4 H -9.597799e-04 2.388504e-04 -3.535689e-04 -7.997240e-02 1.990190e-02 -2.946066e-02 < Atom momenta: 5 H 1.171455e-03 -9.528353e-05 -4.373664e-05 9.760999e-02 -7.939375e-03 -3.644298e-03 < Atom momenta: 6 H 1.281943e-03 -9.801870e-05 5.065449e-05 1.068162e-01 -8.167279e-03 4.220719e-03 < Atom momenta: 7 H 1.278865e-03 -1.073532e-03 7.678595e-06 1.065598e-01 -8.945067e-02 6.398089e-04 > Atom momenta: 0 C -5.586908e-03 4.457925e-03 -2.085955e-04 -4.655218e-01 3.714507e-01 -1.738095e-02 > Atom momenta: 1 C 3.496967e-02 -1.793085e-03 -1.884062e-05 2.913802e+00 -1.494064e-01 -1.569870e-03 > Atom momenta: 2 H -3.678109e-02 4.537864e-02 -2.215049e-04 -3.064736e+00 3.781115e+00 -1.845661e-02 > Atom momenta: 3 H -3.783223e-02 -2.396619e-02 -3.529466e-02 -3.152321e+00 -1.996951e+00 -2.940881e+00 > Atom momenta: 4 H -3.847302e-02 -2.482047e-02 3.534037e-02 -3.205714e+00 -2.068133e+00 2.944690e+00 > Atom momenta: 5 H 2.809640e-02 3.567593e-02 -5.957778e-02 2.341095e+00 2.972650e+00 -4.964240e+00 > Atom momenta: 6 H 2.688380e-02 3.589014e-02 6.002131e-02 2.240058e+00 2.990499e+00 5.001197e+00 > Atom momenta: 7 H 2.872338e-02 -7.082289e-02 -4.030166e-05 2.393338e+00 -5.901225e+00 -3.358083e-03 MPI processes: 1 MKL_NUM_THREADS:2 OMP_NUM_THREADS:2 command: ../src/molds < c2h6_pm3_directCIS_singlet_force.in > temp.dat command: diff c2h6_pm3_directCIS_singlet_force.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < Energy of MO: 0 occ -1.267346e+00 -3.448652e+01 < Energy of MO: 1 occ -8.274441e-01 -2.251608e+01 < Energy of MO: 2 occ -5.676823e-01 -1.544755e+01 < Energy of MO: 3 occ -5.623206e-01 -1.530165e+01 < Energy of MO: 4 occ -4.990213e-01 -1.357917e+01 < Energy of MO: 5 occ -4.428108e-01 -1.204959e+01 < Energy of MO: 6 occ -4.364713e-01 -1.187708e+01 < Energy of MO: 7 unocc 1.458240e-01 3.968104e+00 < Energy of MO: 8 unocc 1.466731e-01 3.991211e+00 < Energy of MO: 9 unocc 1.509548e-01 4.107723e+00 < Energy of MO: 10 unocc 1.540652e-01 4.192360e+00 < Energy of MO: 11 unocc 1.736394e-01 4.725006e+00 < Energy of MO: 12 unocc 1.783150e-01 4.852237e+00 < Energy of MO: 13 unocc 1.840269e-01 5.007667e+00 > Energy of MO: 0 occ -3.510045e+00 -9.551394e+01 > Energy of MO: 1 occ -3.065410e+00 -8.341473e+01 > Energy of MO: 2 occ -2.785450e+00 -7.579655e+01 > Energy of MO: 3 occ -2.783610e+00 -7.574649e+01 > Energy of MO: 4 occ -2.689211e+00 -7.317775e+01 > Energy of MO: 5 occ -2.630753e+00 -7.158701e+01 > Energy of MO: 6 occ -2.562924e+00 -6.974127e+01 > Energy of MO: 7 unocc -2.502274e+00 -6.809087e+01 > Energy of MO: 8 unocc -2.483355e+00 -6.757607e+01 > Energy of MO: 9 unocc -2.481353e+00 -6.752159e+01 > Energy of MO: 10 unocc -2.419834e+00 -6.584756e+01 > Energy of MO: 11 unocc -2.080647e+00 -5.661773e+01 > Energy of MO: 12 unocc -2.024323e+00 -5.508507e+01 > Energy of MO: 13 unocc -2.005299e+00 -5.456740e+01 < Electronic energy(SCF): -1.212596e+01 -3.299667e+02 > Electronic energy(SCF): 4.144028e+00 1.127656e+02 < Total Dipole moment(SCF): -1.756247e-02 -3.270272e-02 -1.363573e-02 3.954543e-02 -4.463936e-02 -8.312204e-02 -3.465858e-02 1.005145e-01 > Total Dipole moment(SCF): 6.569508e+00 -1.642166e-01 -1.821230e-02 6.571585e+00 1.669803e+01 -4.173971e-01 -4.629105e-02 1.670331e+01 < Electronic Dipole moment(SCF): 1.012444e-02 -2.136713e-02 5.086683e-04 2.364989e-02 2.573377e-02 -5.430985e-02 1.292906e-03 6.011205e-02 > Electronic Dipole moment(SCF): 6.597195e+00 -1.528810e-01 -4.067894e-03 6.598967e+00 1.676840e+01 -3.885849e-01 -1.033956e-02 1.677291e+01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.174044e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.159704e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 4.160154e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 3.677095e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 3.744781e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 3.752872e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 3.744436e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 4.258139e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -6.642274e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.524534e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Excitation energies: 1 2.692493e-01 7.326706e+00 -6.090879e-01 (6 -> 8) < Excitation energies: 2 2.853618e-01 7.765152e+00 8.573696e-01 (6 -> 7) < Excitation energies: 3 2.895809e-01 7.879962e+00 -7.894735e-01 (5 -> 7) < Excitation energies: 4 2.934327e-01 7.984775e+00 7.664218e-01 (6 -> 10) < Excitation energies: 5 2.951240e-01 8.030797e+00 5.755698e-01 (6 -> 12) < Excitation energies: 6 3.012362e-01 8.197119e+00 5.901889e-01 (5 -> 13) < Excitation energies: 7 3.232280e-01 8.795551e+00 7.109278e-01 (6 -> 9) < Excitation energies: 8 3.247585e-01 8.837200e+00 8.508117e-01 (4 -> 7) < Excitation energies: 9 3.350517e-01 9.117294e+00 8.497680e-01 (6 -> 11) < Excitation energies: 10 3.402924e-01 9.259902e+00 8.920155e-01 (5 -> 11) < Excitation energies: 11 3.425944e-01 9.322544e+00 5.908558e-01 (5 -> 9) < Excitation energies: 12 3.464747e-01 9.428131e+00 5.803904e-01 (5 -> 8) < Excitation energies: 13 3.490881e-01 9.499246e+00 6.903454e-01 (5 -> 12) < Excitation energies: 14 3.606868e-01 9.814866e+00 5.942548e-01 (6 -> 12) < Excitation energies: 15 3.618430e-01 9.846328e+00 6.409886e-01 (6 -> 13) < Excitation energies: 16 3.879885e-01 1.055779e+01 8.831510e-01 (4 -> 8) < Excitation energies: 17 3.940770e-01 1.072347e+01 8.997927e-01 (4 -> 9) < Excitation energies: 18 4.002150e-01 1.089049e+01 8.967807e-01 (4 -> 10) < Excitation energies: 19 4.018487e-01 1.093495e+01 9.719655e-01 (4 -> 12) < Excitation energies: 20 4.052586e-01 1.102774e+01 9.665813e-01 (4 -> 13) < Excitation energies: 21 4.123003e-01 1.121935e+01 8.585628e-01 (4 -> 11) < Excitation energies: 22 4.336865e-01 1.180131e+01 -7.758796e-01 (3 -> 7) < Excitation energies: 23 4.391969e-01 1.195125e+01 7.673005e-01 (2 -> 7) < Excitation energies: 24 4.635314e-01 1.261343e+01 8.269670e-01 (3 -> 8) < Excitation energies: 25 4.691340e-01 1.276589e+01 7.569170e-01 (3 -> 9) < Excitation energies: 26 4.719833e-01 1.284342e+01 7.527175e-01 (2 -> 8) < Excitation energies: 27 4.755831e-01 1.294138e+01 8.423186e-01 (2 -> 9) < Excitation energies: 28 4.765290e-01 1.296712e+01 8.264832e-01 (3 -> 10) < Excitation energies: 29 4.811608e-01 1.309316e+01 6.626313e-01 (2 -> 10) < Excitation energies: 30 4.873764e-01 1.326229e+01 5.356953e-01 (3 -> 12) < Excitation energies: 31 4.887782e-01 1.330044e+01 7.903449e-01 (3 -> 11) < Excitation energies: 32 4.931974e-01 1.342069e+01 8.266399e-01 (2 -> 11) < Excitation energies: 33 4.949827e-01 1.346927e+01 -7.421999e-01 (2 -> 12) < Excitation energies: 34 5.032875e-01 1.369526e+01 7.210432e-01 (2 -> 13) < Excitation energies: 35 5.036422e-01 1.370491e+01 6.324255e-01 (3 -> 13) < Excitation energies: 36 7.092532e-01 1.929992e+01 9.173550e-01 (1 -> 7) < Excitation energies: 37 7.140467e-01 1.943036e+01 9.307018e-01 (1 -> 8) < Excitation energies: 38 7.171695e-01 1.951533e+01 9.462074e-01 (1 -> 9) < Excitation energies: 39 7.269535e-01 1.978157e+01 9.547449e-01 (1 -> 10) < Excitation energies: 40 7.439535e-01 2.024417e+01 9.833087e-01 (1 -> 12) < Excitation energies: 41 7.468233e-01 2.032226e+01 9.741888e-01 (1 -> 11) < Excitation energies: 42 7.477853e-01 2.034844e+01 9.754320e-01 (1 -> 13) < Excitation energies: 43 1.107625e+00 3.014025e+01 -7.755024e-01 (0 -> 7) < Excitation energies: 44 1.149009e+00 3.126638e+01 9.354525e-01 (0 -> 8) < Excitation energies: 45 1.152999e+00 3.137495e+01 9.464152e-01 (0 -> 9) < Excitation energies: 46 1.162344e+00 3.162924e+01 9.557928e-01 (0 -> 10) < Excitation energies: 47 1.171343e+00 3.187412e+01 8.386448e-01 (0 -> 11) < Excitation energies: 48 1.176330e+00 3.200982e+01 9.933799e-01 (0 -> 12) < Excitation energies: 49 1.181425e+00 3.214846e+01 9.928423e-01 (0 -> 13) > Excitation energies: 1 -5.303959e-02 -1.443292e+00 1.214425e-03 (6 -> 7) > Excitation energies: 2 -3.826123e-02 -1.041149e+00 2.816008e-02 (6 -> 7) > Excitation energies: 3 -1.758898e-02 -4.786244e-01 1.979767e-02 (6 -> 8) > Excitation energies: 4 2.750948e-02 7.485770e-01 9.723150e-01 (6 -> 7) > Excitation energies: 5 4.169096e-02 1.134478e+00 9.453740e-01 (6 -> 8) > Excitation energies: 6 4.277136e-02 1.163877e+00 9.455202e-01 (6 -> 9) > Excitation energies: 7 8.157242e-02 2.219716e+00 2.220605e-02 (6 -> 7) > Excitation energies: 8 8.445842e-02 2.298249e+00 9.613951e-02 (6 -> 7) > Excitation energies: 9 1.545061e-01 4.204360e+00 8.909494e-02 (6 -> 11) > Excitation energies: 10 1.907243e-01 5.189914e+00 3.785990e-02 (6 -> 8) > Excitation energies: 11 1.923020e-01 5.232845e+00 3.954327e-02 (6 -> 9) > Excitation energies: 12 2.036665e-01 5.542093e+00 1.598197e-01 (6 -> 10) > Excitation energies: 13 2.584249e-01 7.032155e+00 9.194840e-01 (5 -> 11) > Excitation energies: 14 2.780443e-01 7.566032e+00 5.325486e-02 (5 -> 11) > Excitation energies: 15 2.810220e-01 7.647060e+00 1.089223e-01 (5 -> 11) > Excitation energies: 16 2.986250e-01 8.126066e+00 3.951398e-01 (5 -> 12) > Excitation energies: 17 2.998558e-01 8.159556e+00 7.280660e-01 (5 -> 12) > Excitation energies: 18 3.007711e-01 8.184463e+00 -1.782898e-01 (5 -> 13) > Excitation energies: 19 3.009903e-01 8.190428e+00 4.142595e-01 (5 -> 12) > Excitation energies: 20 3.025964e-01 8.234133e+00 4.004886e-01 (5 -> 13) > Excitation energies: 21 3.030874e-01 8.247495e+00 5.716154e-01 (5 -> 13) > Excitation energies: 22 3.391970e-01 9.230093e+00 5.650921e-01 (6 -> 11) > Excitation energies: 23 3.492974e-01 9.504943e+00 9.277702e-01 (6 -> 12) > Excitation energies: 24 3.623146e-01 9.859161e+00 8.841939e-02 (5 -> 10) > Excitation energies: 25 3.682891e-01 1.002174e+01 8.816883e-01 (6 -> 13) > Excitation energies: 26 4.117865e-01 1.120537e+01 6.117353e-01 (6 -> 11) > Excitation energies: 27 4.886518e-01 1.329700e+01 2.652807e-01 (4 -> 11) > Excitation energies: 28 5.310270e-01 1.445009e+01 1.724768e-01 (4 -> 12) > Excitation energies: 29 5.483104e-01 1.492040e+01 8.499975e-02 (4 -> 11) > Excitation energies: 30 5.494074e-01 1.495026e+01 4.540571e-02 (4 -> 11) > Excitation energies: 31 5.599053e-01 1.523592e+01 9.224381e-01 (4 -> 11) > Excitation energies: 32 5.870227e-01 1.597383e+01 9.215673e-01 (4 -> 12) > Excitation energies: 33 6.041003e-01 1.643854e+01 9.251364e-01 (4 -> 13) > Excitation energies: 34 6.962321e-01 1.894559e+01 7.340718e-01 (3 -> 11) > Excitation energies: 35 7.015947e-01 1.909152e+01 7.329375e-01 (2 -> 11) > Excitation energies: 36 7.543925e-01 2.052823e+01 7.946493e-01 (3 -> 12) > Excitation energies: 37 7.578463e-01 2.062221e+01 7.937667e-01 (2 -> 12) > Excitation energies: 38 7.713604e-01 2.098995e+01 -7.287578e-01 (3 -> 13) > Excitation energies: 39 7.769700e-01 2.114260e+01 7.274521e-01 (2 -> 13) > Excitation energies: 40 8.677384e-01 2.361255e+01 9.337980e-01 (1 -> 11) > Excitation energies: 41 8.914251e-01 2.425711e+01 9.437601e-01 (1 -> 12) > Excitation energies: 42 9.104229e-01 2.477406e+01 9.219123e-01 (1 -> 13) > Excitation energies: 43 9.794645e-01 2.665280e+01 9.749269e-01 (0 -> 7) > Excitation energies: 44 1.009394e+00 2.746722e+01 9.933860e-01 (0 -> 8) > Excitation energies: 45 1.011013e+00 2.751128e+01 9.940338e-01 (0 -> 9) > Excitation energies: 46 1.044997e+00 2.843604e+01 9.850225e-01 (0 -> 10) > Excitation energies: 47 1.382207e+00 3.761207e+01 9.850134e-01 (0 -> 11) > Excitation energies: 48 1.427453e+00 3.884329e+01 9.787201e-01 (0 -> 12) > Excitation energies: 49 1.445876e+00 3.934459e+01 9.771652e-01 (0 -> 13) < Total dipole moment: 0 -1.756247e-02 -3.270272e-02 -1.363573e-02 3.954543e-02 -4.463936e-02 -8.312204e-02 -3.465858e-02 1.005145e-01 < Total dipole moment: 1 -2.481910e-02 -8.193952e-02 -1.653058e-02 8.719710e-02 -6.308388e-02 -2.082695e-01 -4.201655e-02 2.216330e-01 < Total dipole moment: 2 -3.897313e-02 -3.848382e-02 -3.566963e-02 6.536231e-02 -9.905982e-02 -9.781612e-02 -9.066318e-02 1.661344e-01 < Total dipole moment: 3 -9.143994e-02 -5.150514e-02 -4.032905e-02 1.124299e-01 -2.324172e-01 -1.309130e-01 -1.025062e-01 2.857683e-01 < Total dipole moment: 4 1.043005e-01 8.521569e-02 2.357815e-02 1.367342e-01 2.651054e-01 2.165967e-01 5.992968e-02 3.475437e-01 < Total dipole moment: 5 6.136801e-02 4.044671e-02 9.203236e-03 7.407205e-02 1.559820e-01 1.028053e-01 2.339230e-02 1.882724e-01 < Total dipole moment: 6 1.579476e-02 2.971093e-02 5.732276e-03 3.413316e-02 4.014628e-02 7.551766e-02 1.456999e-02 8.675785e-02 < Total dipole moment: 7 -1.877718e-02 -1.127666e-01 -9.607304e-03 1.147222e-01 -4.772683e-02 -2.866241e-01 -2.441933e-02 2.915948e-01 < Total dipole moment: 8 -1.021154e-01 -6.574314e-02 -5.457577e-02 1.331474e-01 -2.595516e-01 -1.671024e-01 -1.387178e-01 3.384271e-01 < Total dipole moment: 9 1.872865e-02 -1.616807e-02 -4.880447e-03 2.521880e-02 4.760350e-02 -4.109516e-02 -1.240486e-02 6.409981e-02 < Total dipole moment: 10 -3.567218e-02 -3.174745e-02 -5.693828e-03 4.809183e-02 -9.066965e-02 -8.069398e-02 -1.447227e-02 1.222373e-01 < Total dipole moment: 11 -4.608258e-02 -1.014867e-01 -1.989905e-02 1.132216e-01 -1.171302e-01 -2.579535e-01 -5.057834e-02 2.877806e-01 < Total dipole moment: 12 -2.256161e-02 -8.379659e-02 -1.780586e-02 8.858862e-02 -5.734591e-02 -2.129897e-01 -4.525799e-02 2.251698e-01 < Total dipole moment: 13 1.788377e-02 -2.108934e-02 -2.122683e-03 2.773257e-02 4.545601e-02 -5.360377e-02 -5.395323e-03 7.048917e-02 < Total dipole moment: 14 4.509204e-02 1.927922e-02 8.383813e-03 4.975207e-02 1.146126e-01 4.900290e-02 2.130953e-02 1.264572e-01 < Total dipole moment: 15 4.702750e-02 8.175319e-03 7.118331e-03 4.826067e-02 1.195320e-01 2.077959e-02 1.809300e-02 1.226664e-01 < Total dipole moment: 16 -6.418639e-02 -5.469067e-02 -5.516997e-02 1.007705e-01 -1.631456e-01 -1.390098e-01 -1.402281e-01 2.561330e-01 < Total dipole moment: 17 -5.675696e-02 -1.853971e-01 -7.156132e-03 1.940223e-01 -1.442618e-01 -4.712326e-01 -1.818908e-02 4.931556e-01 < Total dipole moment: 18 9.646258e-02 1.124838e-01 2.131851e-02 1.497067e-01 2.451835e-01 2.859053e-01 5.418626e-02 3.805167e-01 < Total dipole moment: 19 3.092566e-02 -2.606535e-02 -1.070249e-02 4.183709e-02 7.860519e-02 -6.625153e-02 -2.720302e-02 1.063393e-01 < Total dipole moment: 20 -3.169170e-02 -2.757919e-02 -1.563037e-02 4.482504e-02 -8.055229e-02 -7.009932e-02 -3.972845e-02 1.139339e-01 < Total dipole moment: 21 -4.544101e-02 -5.112496e-02 -2.245302e-02 7.199156e-02 -1.154996e-01 -1.299467e-01 -5.706990e-02 1.829843e-01 < Total dipole moment: 22 -1.370129e-01 -6.868753e-02 -3.641791e-02 1.575334e-01 -3.482520e-01 -1.745863e-01 -9.256510e-02 4.004100e-01 < Total dipole moment: 23 -8.037588e-02 -3.578590e-02 -5.086798e-02 1.016291e-01 -2.042952e-01 -9.095871e-02 -1.292935e-01 2.583153e-01 < Total dipole moment: 24 -8.605657e-02 -5.952327e-02 -3.675041e-02 1.109024e-01 -2.187340e-01 -1.512931e-01 -9.341025e-02 2.818859e-01 < Total dipole moment: 25 -7.589704e-02 -1.366126e-01 -9.352272e-03 1.565594e-01 -1.929111e-01 -3.472347e-01 -2.377111e-02 3.979343e-01 < Total dipole moment: 26 -6.082474e-02 -6.729329e-02 -3.836304e-02 9.848735e-02 -1.546011e-01 -1.710425e-01 -9.750914e-02 2.503299e-01 < Total dipole moment: 27 -5.179928e-02 -1.444904e-01 -1.103225e-02 1.538908e-01 -1.316607e-01 -3.672582e-01 -2.804119e-02 3.911514e-01 < Total dipole moment: 28 3.548421e-02 6.724772e-02 2.429402e-02 7.982220e-02 9.019189e-02 1.709267e-01 6.174926e-02 2.028878e-01 < Total dipole moment: 29 3.967060e-02 5.526455e-02 5.261469e-03 6.823203e-02 1.008326e-01 1.404685e-01 1.337332e-02 1.734286e-01 < Total dipole moment: 30 8.141835e-03 1.909074e-02 -1.735468e-04 2.075515e-02 2.069449e-02 4.852384e-02 -4.411120e-04 5.275433e-02 < Total dipole moment: 31 -6.886189e-02 -3.267510e-02 -8.116677e-03 7.665183e-02 -1.750295e-01 -8.305183e-02 -2.063054e-02 1.948296e-01 < Total dipole moment: 32 -2.994064e-02 -5.479513e-03 -2.328298e-02 3.832185e-02 -7.610153e-02 -1.392754e-02 -5.917946e-02 9.740445e-02 < Total dipole moment: 33 -1.369097e-02 -2.123413e-02 -1.105333e-02 2.757729e-02 -3.479898e-02 -5.397178e-02 -2.809477e-02 7.009449e-02 < Total dipole moment: 34 -2.260702e-02 -1.300922e-02 -1.064289e-02 2.817070e-02 -5.746132e-02 -3.306616e-02 -2.705153e-02 7.160279e-02 < Total dipole moment: 35 -2.377035e-02 -1.591624e-02 -7.711328e-03 2.962804e-02 -6.041822e-02 -4.045506e-02 -1.960024e-02 7.530699e-02 < Total dipole moment: 36 -8.084799e-02 -6.336854e-02 -5.646654e-02 1.172196e-01 -2.054951e-01 -1.610668e-01 -1.435237e-01 2.979426e-01 < Total dipole moment: 37 -3.972223e-02 -5.101624e-02 -5.460464e-02 8.462966e-02 -1.009639e-01 -1.296704e-01 -1.387912e-01 2.151072e-01 < Total dipole moment: 38 -2.205876e-02 -1.948506e-01 7.184167e-04 1.960966e-01 -5.606778e-02 -4.952610e-01 1.826034e-03 4.984279e-01 < Total dipole moment: 39 1.356997e-01 1.283428e-01 2.846139e-02 1.889348e-01 3.449144e-01 3.262150e-01 7.234164e-02 4.802244e-01 < Total dipole moment: 40 6.055888e-02 -2.439874e-02 -6.975164e-03 6.566071e-02 1.539253e-01 -6.201542e-02 -1.772910e-02 1.668929e-01 < Total dipole moment: 41 -1.172409e-03 -3.531115e-02 -1.084302e-02 3.695704e-02 -2.979966e-03 -8.975201e-02 -2.756022e-02 9.393545e-02 < Total dipole moment: 42 -1.348026e-03 -2.704361e-02 -1.076649e-02 2.913917e-02 -3.426341e-03 -6.873801e-02 -2.736569e-02 7.406440e-02 < Total dipole moment: 43 -1.152645e-01 -8.562352e-02 -5.651433e-02 1.543086e-01 -2.929731e-01 -2.176333e-01 -1.436451e-01 3.922135e-01 < Total dipole moment: 44 -9.484123e-02 -7.692594e-02 -6.751944e-02 1.395397e-01 -2.410624e-01 -1.955263e-01 -1.716173e-01 3.546747e-01 < Total dipole moment: 45 -7.304335e-02 -2.178390e-01 -1.060895e-02 2.300037e-01 -1.856577e-01 -5.536915e-01 -2.696528e-02 5.846112e-01 < Total dipole moment: 46 8.245651e-02 9.978343e-02 1.685998e-02 1.305376e-01 2.095836e-01 2.536242e-01 4.285380e-02 3.317936e-01 < Total dipole moment: 47 -7.844070e-02 -6.845067e-02 -3.640787e-02 1.102904e-01 -1.993764e-01 -1.739843e-01 -9.253959e-02 2.803303e-01 < Total dipole moment: 48 7.874246e-03 -5.059963e-02 -1.872072e-02 5.452332e-02 2.001434e-02 -1.286115e-01 -4.758335e-02 1.385845e-01 < Total dipole moment: 49 -5.487432e-02 -5.067466e-02 -2.311265e-02 7.818764e-02 -1.394766e-01 -1.288022e-01 -5.874650e-02 1.987332e-01 > Total dipole moment: 0 6.569508e+00 -1.642166e-01 -1.821230e-02 6.571585e+00 1.669803e+01 -4.173971e-01 -4.629105e-02 1.670331e+01 > Total dipole moment: 1 6.569509e+00 -1.642166e-01 -1.821229e-02 6.571587e+00 1.669803e+01 -4.173971e-01 -4.629102e-02 1.670331e+01 > Total dipole moment: 2 6.570293e+00 -1.642197e-01 -1.820739e-02 6.572370e+00 1.670002e+01 -4.174050e-01 -4.627859e-02 1.670530e+01 > Total dipole moment: 3 6.570034e+00 -1.642295e-01 -1.821570e-02 6.572111e+00 1.669936e+01 -4.174297e-01 -4.629970e-02 1.670464e+01 > Total dipole moment: 4 7.501746e+00 -1.678247e-01 -1.234017e-02 7.503633e+00 1.906754e+01 -4.265680e-01 -3.136559e-02 1.907234e+01 > Total dipole moment: 5 7.671965e+00 -1.964467e-01 -2.742183e-02 7.674529e+00 1.950019e+01 -4.993179e-01 -6.969935e-02 1.950671e+01 > Total dipole moment: 6 7.668526e+00 -2.010473e-01 -2.056624e-02 7.671189e+00 1.949145e+01 -5.110114e-01 -5.227419e-02 1.949822e+01 > Total dipole moment: 7 6.570027e+00 -1.642368e-01 -1.821155e-02 6.572104e+00 1.669935e+01 -4.174485e-01 -4.628914e-02 1.670463e+01 > Total dipole moment: 8 6.579783e+00 -1.645711e-01 -1.817257e-02 6.581866e+00 1.672414e+01 -4.182981e-01 -4.619008e-02 1.672944e+01 > Total dipole moment: 9 6.565457e+00 -1.675041e-01 -1.846451e-02 6.567619e+00 1.668773e+01 -4.257532e-01 -4.693211e-02 1.669323e+01 > Total dipole moment: 10 6.571462e+00 -1.642767e-01 -1.822971e-02 6.573541e+00 1.670299e+01 -4.175498e-01 -4.633530e-02 1.670828e+01 > Total dipole moment: 11 6.571737e+00 -1.642849e-01 -1.821475e-02 6.573815e+00 1.670369e+01 -4.175707e-01 -4.629729e-02 1.670898e+01 > Total dipole moment: 12 6.541659e+00 -1.713674e-01 -1.938030e-02 6.543932e+00 1.662724e+01 -4.355725e-01 -4.925981e-02 1.663302e+01 > Total dipole moment: 13 6.478925e+00 -5.511621e-01 -4.223443e-02 6.502463e+00 1.646779e+01 -1.400915e+00 -1.073492e-01 1.652762e+01 > Total dipole moment: 14 6.569562e+00 -1.654648e-01 -1.829006e-02 6.571671e+00 1.669817e+01 -4.205697e-01 -4.648871e-02 1.670353e+01 > Total dipole moment: 15 6.571245e+00 -1.665667e-01 -1.851959e-02 6.573381e+00 1.670244e+01 -4.233704e-01 -4.707211e-02 1.670787e+01 > Total dipole moment: 16 6.609354e+00 -2.469722e-01 -1.643204e-02 6.613987e+00 1.679930e+01 -6.277408e-01 -4.176608e-02 1.681108e+01 > Total dipole moment: 17 6.695715e+00 -4.560941e-01 -1.202386e-02 6.711242e+00 1.701881e+01 -1.159276e+00 -3.056162e-02 1.705828e+01 > Total dipole moment: 18 6.574415e+00 -1.492467e-01 -1.811221e-02 6.576134e+00 1.671050e+01 -3.793474e-01 -4.603666e-02 1.671487e+01 > Total dipole moment: 19 6.605332e+00 -2.504760e-01 -1.640991e-02 6.610100e+00 1.678908e+01 -6.366467e-01 -4.170985e-02 1.680120e+01 > Total dipole moment: 20 6.533392e+00 -4.078058e-02 -2.021112e-02 6.533550e+00 1.660623e+01 -1.036539e-01 -5.137154e-02 1.660663e+01 > Total dipole moment: 21 6.448529e+00 1.009657e-01 -2.412617e-02 6.449365e+00 1.639053e+01 2.566294e-01 -6.132261e-02 1.639265e+01 > Total dipole moment: 22 6.367518e+00 -2.171300e-01 -2.846700e-02 6.371283e+00 1.618462e+01 -5.518896e-01 -7.235592e-02 1.619419e+01 > Total dipole moment: 23 6.323972e+00 -6.777691e-01 -1.106705e-02 6.360198e+00 1.607394e+01 -1.722718e+00 -2.812964e-02 1.616601e+01 > Total dipole moment: 24 6.564576e+00 -1.647284e-01 -1.855016e-02 6.566669e+00 1.668549e+01 -4.186978e-01 -4.714981e-02 1.669081e+01 > Total dipole moment: 25 6.230519e+00 7.763175e-01 -1.727381e-02 6.278721e+00 1.583640e+01 1.973203e+00 -4.390566e-02 1.595892e+01 > Total dipole moment: 26 6.105894e+00 -2.243784e-01 -3.610806e-02 6.110122e+00 1.551964e+01 -5.703131e-01 -9.177756e-02 1.553038e+01 > Total dipole moment: 27 6.482175e+00 -2.010208e-01 -2.075571e-02 6.485325e+00 1.647605e+01 -5.109440e-01 -5.275576e-02 1.648405e+01 > Total dipole moment: 28 6.504110e+00 -1.921225e-01 -1.891352e-02 6.506975e+00 1.653180e+01 -4.883268e-01 -4.807337e-02 1.653908e+01 > Total dipole moment: 29 6.560864e+00 -1.681013e-01 -1.844611e-02 6.563044e+00 1.667606e+01 -4.272709e-01 -4.688534e-02 1.668160e+01 > Total dipole moment: 30 6.564802e+00 -1.660579e-01 -1.834494e-02 6.566927e+00 1.668606e+01 -4.220773e-01 -4.662818e-02 1.669147e+01 > Total dipole moment: 31 5.536138e+00 -5.453505e-01 -4.422342e-02 5.563109e+00 1.407146e+01 -1.386143e+00 -1.124047e-01 1.414002e+01 > Total dipole moment: 32 5.870066e+00 -6.348142e-01 -9.630194e-03 5.904300e+00 1.492022e+01 -1.613537e+00 -2.447752e-02 1.500724e+01 > Total dipole moment: 33 5.711843e+00 7.578495e-01 -1.582008e-02 5.761921e+00 1.451806e+01 1.926262e+00 -4.021063e-02 1.464535e+01 > Total dipole moment: 34 5.216171e+00 -6.287756e-01 -4.702576e-02 5.254142e+00 1.325819e+01 -1.598188e+00 -1.195276e-01 1.335470e+01 > Total dipole moment: 35 5.223725e+00 -6.290963e-01 -4.678950e-02 5.261678e+00 1.327739e+01 -1.599004e+00 -1.189271e-01 1.337385e+01 > Total dipole moment: 36 5.608240e+00 -6.630162e-01 -7.441780e-03 5.647300e+00 1.425473e+01 -1.685219e+00 -1.891512e-02 1.435401e+01 > Total dipole moment: 37 5.615672e+00 -6.654151e-01 -6.416129e-03 5.654961e+00 1.427362e+01 -1.691317e+00 -1.630818e-02 1.437348e+01 > Total dipole moment: 38 5.464143e+00 8.621690e-01 -1.317845e-02 5.531760e+00 1.388847e+01 2.191416e+00 -3.349630e-02 1.406033e+01 > Total dipole moment: 39 5.472965e+00 8.624400e-01 -1.294803e-02 5.540515e+00 1.391089e+01 2.192104e+00 -3.291062e-02 1.408259e+01 > Total dipole moment: 40 5.921730e+00 -5.801977e-01 -4.402902e-02 5.950248e+00 1.505154e+01 -1.474716e+00 -1.119106e-01 1.512403e+01 > Total dipole moment: 41 6.227599e+00 -6.571798e-01 -7.734142e-03 6.262183e+00 1.582898e+01 -1.670385e+00 -1.965823e-02 1.591688e+01 > Total dipole moment: 42 6.093388e+00 7.474040e-01 -1.480270e-02 6.139072e+00 1.548785e+01 1.899712e+00 -3.762473e-02 1.560397e+01 > Total dipole moment: 43 7.142454e+00 -1.628370e-01 -9.407839e-03 7.144316e+00 1.815431e+01 -4.138905e-01 -2.391235e-02 1.815904e+01 > Total dipole moment: 44 7.303601e+00 -1.823612e-01 -2.439560e-02 7.305918e+00 1.856391e+01 -4.635159e-01 -6.200745e-02 1.856979e+01 > Total dipole moment: 45 7.305966e+00 -1.881059e-01 -1.586022e-02 7.308404e+00 1.856992e+01 -4.781175e-01 -4.031266e-02 1.857611e+01 > Total dipole moment: 46 5.171120e+00 -3.320642e-01 -6.092117e-02 5.182129e+00 1.314368e+01 -8.440232e-01 -1.548462e-01 1.317166e+01 > Total dipole moment: 47 5.570733e+00 -6.363987e-01 -4.717221e-02 5.607164e+00 1.415939e+01 -1.617565e+00 -1.198998e-01 1.425199e+01 > Total dipole moment: 48 5.961389e+00 -6.756337e-01 -7.249196e-03 5.999558e+00 1.515234e+01 -1.717290e+00 -1.842562e-02 1.524936e+01 > Total dipole moment: 49 5.819869e+00 8.493988e-01 -1.350086e-02 5.881542e+00 1.479263e+01 2.158957e+00 -3.431576e-02 1.494939e+01 < Electronic dipole moment: 0 1.012444e-02 -2.136713e-02 5.086683e-04 2.364989e-02 2.573377e-02 -5.430985e-02 1.292906e-03 6.011205e-02 < Electronic dipole moment: 1 2.867808e-03 -7.060394e-02 -2.386179e-03 7.070244e-02 7.289242e-03 -1.794574e-01 -6.065063e-03 1.797077e-01 < Electronic dipole moment: 2 -1.128621e-02 -2.714823e-02 -2.152523e-02 3.643817e-02 -2.868670e-02 -6.900394e-02 -5.471169e-02 9.261662e-02 < Electronic dipole moment: 3 -6.375303e-02 -4.016955e-02 -2.618465e-02 7.977266e-02 -1.620441e-01 -1.021008e-01 -6.655475e-02 2.027619e-01 < Electronic dipole moment: 4 1.319874e-01 9.655127e-02 3.772255e-02 1.678267e-01 3.354786e-01 2.454089e-01 9.588117e-02 4.265731e-01 < Electronic dipole moment: 5 8.905492e-02 5.178229e-02 2.334764e-02 1.056281e-01 2.263551e-01 1.316175e-01 5.934379e-02 2.684799e-01 < Electronic dipole moment: 6 4.348167e-02 4.104651e-02 1.987668e-02 6.301233e-02 1.105194e-01 1.043298e-01 5.052148e-02 1.601614e-01 < Electronic dipole moment: 7 8.909737e-03 -1.014310e-01 4.537098e-03 1.019226e-01 2.264630e-02 -2.578119e-01 1.153215e-02 2.590614e-01 < Electronic dipole moment: 8 -7.442852e-02 -5.440755e-02 -4.043137e-02 1.006702e-01 -1.891785e-01 -1.382902e-01 -1.027663e-01 2.558781e-01 < Electronic dipole moment: 9 4.641557e-02 -4.832491e-03 9.263954e-03 4.757708e-02 1.179766e-01 -1.228297e-02 2.354663e-02 1.209289e-01 < Electronic dipole moment: 10 -7.985263e-03 -2.041186e-02 8.450573e-03 2.349087e-02 -2.029652e-02 -5.188179e-02 2.147922e-02 5.970784e-02 < Electronic dipole moment: 11 -1.839566e-02 -9.015110e-02 -5.754646e-03 9.218859e-02 -4.675712e-02 -2.291413e-01 -1.462686e-02 2.343201e-01 < Electronic dipole moment: 12 5.125301e-03 -7.246100e-02 -3.661460e-03 7.273426e-02 1.302722e-02 -1.841775e-01 -9.306505e-03 1.848721e-01 < Electronic dipole moment: 13 4.557068e-02 -9.753758e-03 1.202172e-02 4.812842e-02 1.158291e-01 -2.479159e-02 3.055617e-02 1.223303e-01 < Electronic dipole moment: 14 7.277895e-02 3.061481e-02 2.252821e-02 8.210702e-02 1.849857e-01 7.781509e-02 5.726102e-02 2.086953e-01 < Electronic dipole moment: 15 7.471441e-02 1.951090e-02 2.126273e-02 8.009384e-02 1.899051e-01 4.959178e-02 5.404448e-02 2.035783e-01 < Electronic dipole moment: 16 -3.649947e-02 -4.335508e-02 -4.102557e-02 6.996408e-02 -9.277243e-02 -1.101976e-01 -1.042766e-01 1.778310e-01 < Electronic dipole moment: 17 -2.907005e-02 -1.740615e-01 6.988270e-03 1.766107e-01 -7.388871e-02 -4.424204e-01 1.776241e-02 4.488996e-01 < Electronic dipole moment: 18 1.241495e-01 1.238194e-01 3.546291e-02 1.788909e-01 3.155566e-01 3.147175e-01 9.013775e-02 4.546954e-01 < Electronic dipole moment: 19 5.861257e-02 -1.472977e-02 3.441911e-03 6.053302e-02 1.489783e-01 -3.743935e-02 8.748466e-03 1.538596e-01 < Electronic dipole moment: 20 -4.004792e-03 -1.624361e-02 -1.485971e-03 1.679587e-02 -1.017917e-02 -4.128713e-02 -3.776962e-03 4.269085e-02 < Electronic dipole moment: 21 -1.775410e-02 -3.978938e-02 -8.308619e-03 4.435578e-02 -4.512643e-02 -1.011345e-01 -2.111841e-02 1.127412e-01 < Electronic dipole moment: 22 -1.093260e-01 -5.735195e-02 -2.227350e-02 1.254493e-01 -2.778789e-01 -1.457741e-01 -5.661361e-02 3.188603e-01 < Electronic dipole moment: 23 -5.268897e-02 -2.445032e-02 -3.672358e-02 6.872094e-02 -1.339220e-01 -6.214652e-02 -9.334205e-02 1.746712e-01 < Electronic dipole moment: 24 -5.836966e-02 -4.818768e-02 -2.260601e-02 7.899432e-02 -1.483609e-01 -1.224809e-01 -5.745876e-02 2.007836e-01 < Electronic dipole moment: 25 -4.821013e-02 -1.252770e-01 4.792130e-03 1.343187e-01 -1.225379e-01 -3.184225e-01 1.218038e-02 3.414042e-01 < Electronic dipole moment: 26 -3.313782e-02 -5.595771e-02 -2.421864e-02 6.939685e-02 -8.422796e-02 -1.422303e-01 -6.155765e-02 1.763892e-01 < Electronic dipole moment: 27 -2.411237e-02 -1.331549e-01 3.112150e-03 1.353562e-01 -6.128755e-02 -3.384460e-01 7.910297e-03 3.440413e-01 < Electronic dipole moment: 28 6.317113e-02 7.858330e-02 3.843842e-02 1.079048e-01 1.605650e-01 1.997389e-01 9.770075e-02 2.742666e-01 < Electronic dipole moment: 29 6.735751e-02 6.660013e-02 1.940587e-02 9.669126e-02 1.712058e-01 1.692807e-01 4.932481e-02 2.457647e-01 < Electronic dipole moment: 30 3.582875e-02 3.042633e-02 1.397085e-02 4.903718e-02 9.106761e-02 7.733602e-02 3.551038e-02 1.246401e-01 < Electronic dipole moment: 31 -4.117498e-02 -2.133951e-02 6.027724e-03 4.676631e-02 -1.046564e-01 -5.423965e-02 1.532095e-02 1.188681e-01 < Electronic dipole moment: 32 -2.253725e-03 5.856071e-03 -9.138584e-03 1.108542e-02 -5.728399e-03 1.488465e-02 -2.322797e-02 2.817634e-02 < Electronic dipole moment: 33 1.399594e-02 -9.898542e-03 3.091072e-03 1.741902e-02 3.557415e-02 -2.515959e-02 7.856722e-03 4.427475e-02 < Electronic dipole moment: 34 5.079894e-03 -1.673641e-03 3.501514e-03 6.392730e-03 1.291181e-02 -4.253971e-03 8.899962e-03 1.624870e-02 < Electronic dipole moment: 35 3.916561e-03 -4.580658e-03 6.433073e-03 8.815118e-03 9.954906e-03 -1.164287e-02 1.635124e-02 2.240580e-02 < Electronic dipole moment: 36 -5.316108e-02 -5.203296e-02 -4.232214e-02 8.558442e-02 -1.351220e-01 -1.322546e-01 -1.075722e-01 2.175339e-01 < Electronic dipole moment: 37 -1.203532e-02 -3.968066e-02 -4.046023e-02 5.793474e-02 -3.059074e-02 -1.008582e-01 -1.028397e-01 1.472555e-01 < Electronic dipole moment: 38 5.628154e-03 -1.835151e-01 1.486282e-02 1.842019e-01 1.430534e-02 -4.664488e-01 3.777752e-02 4.681947e-01 < Electronic dipole moment: 39 1.633867e-01 1.396784e-01 4.260579e-02 2.191358e-01 4.152875e-01 3.550272e-01 1.082931e-01 5.569879e-01 < Electronic dipole moment: 40 8.824579e-02 -1.306315e-02 7.169237e-03 8.949505e-02 2.242985e-01 -3.320323e-02 1.822239e-02 2.274738e-01 < Electronic dipole moment: 41 2.651450e-02 -2.397557e-02 3.301377e-03 3.589911e-02 6.739316e-02 -6.093982e-02 8.391265e-03 9.124644e-02 < Electronic dipole moment: 42 2.633889e-02 -1.570803e-02 3.377912e-03 3.085270e-02 6.694679e-02 -3.992583e-02 8.585799e-03 7.841977e-02 < Electronic dipole moment: 43 -8.757755e-02 -7.428794e-02 -4.236993e-02 1.224081e-01 -2.226000e-01 -1.888211e-01 -1.076936e-01 3.111303e-01 < Electronic dipole moment: 44 -6.715432e-02 -6.559036e-02 -5.337504e-02 1.079847e-01 -1.706893e-01 -1.667141e-01 -1.356659e-01 2.744698e-01 < Electronic dipole moment: 45 -4.535644e-02 -2.065034e-01 3.535446e-03 2.114553e-01 -1.152846e-01 -5.248793e-01 8.986210e-03 5.374659e-01 < Electronic dipole moment: 46 1.101434e-01 1.111190e-01 3.100438e-02 1.595001e-01 2.799567e-01 2.824364e-01 7.880529e-02 4.054089e-01 < Electronic dipole moment: 47 -5.075378e-02 -5.711509e-02 -2.226347e-02 7.958481e-02 -1.290033e-01 -1.451721e-01 -5.658810e-02 2.022844e-01 < Electronic dipole moment: 48 3.556116e-02 -3.926405e-02 -4.576324e-03 5.317146e-02 9.038747e-02 -9.979927e-02 -1.163186e-02 1.351484e-01 < Electronic dipole moment: 49 -2.718740e-02 -3.933908e-02 -8.968246e-03 4.865334e-02 -6.910350e-02 -9.998999e-02 -2.279501e-02 1.236645e-01 > Electronic dipole moment: 0 6.597195e+00 -1.528810e-01 -4.067894e-03 6.598967e+00 1.676840e+01 -3.885849e-01 -1.033956e-02 1.677291e+01 > Electronic dipole moment: 1 6.597196e+00 -1.528811e-01 -4.067885e-03 6.598969e+00 1.676840e+01 -3.885850e-01 -1.033953e-02 1.677291e+01 > Electronic dipole moment: 2 6.597980e+00 -1.528841e-01 -4.062993e-03 6.599752e+00 1.677040e+01 -3.885928e-01 -1.032710e-02 1.677490e+01 > Electronic dipole moment: 3 6.597721e+00 -1.528939e-01 -4.071300e-03 6.599493e+00 1.676974e+01 -3.886176e-01 -1.034821e-02 1.677424e+01 > Electronic dipole moment: 4 7.529433e+00 -1.564891e-01 1.804232e-03 7.531059e+00 1.913791e+01 -3.977558e-01 4.585901e-03 1.914205e+01 > Electronic dipole moment: 5 7.699652e+00 -1.851111e-01 -1.327743e-02 7.701888e+00 1.957057e+01 -4.705057e-01 -3.374786e-02 1.957625e+01 > Electronic dipole moment: 6 7.696213e+00 -1.897117e-01 -6.421843e-03 7.698553e+00 1.956183e+01 -4.821992e-01 -1.632270e-02 1.956777e+01 > Electronic dipole moment: 7 6.597714e+00 -1.529012e-01 -4.067145e-03 6.599486e+00 1.676972e+01 -3.886363e-01 -1.033765e-02 1.677422e+01 > Electronic dipole moment: 8 6.607470e+00 -1.532355e-01 -4.028171e-03 6.609248e+00 1.679452e+01 -3.894859e-01 -1.023859e-02 1.679904e+01 > Electronic dipole moment: 9 6.593144e+00 -1.561686e-01 -4.320109e-03 6.594995e+00 1.675810e+01 -3.969410e-01 -1.098063e-02 1.676281e+01 > Electronic dipole moment: 10 6.599149e+00 -1.529411e-01 -4.085305e-03 6.600922e+00 1.677337e+01 -3.887376e-01 -1.038381e-02 1.677787e+01 > Electronic dipole moment: 11 6.599424e+00 -1.529493e-01 -4.070351e-03 6.601197e+00 1.677407e+01 -3.887585e-01 -1.034580e-02 1.677857e+01 > Electronic dipole moment: 12 6.569346e+00 -1.600318e-01 -5.235894e-03 6.571297e+00 1.669762e+01 -4.067603e-01 -1.330832e-02 1.670257e+01 > Electronic dipole moment: 13 6.506611e+00 -5.398265e-01 -2.809003e-02 6.529027e+00 1.653816e+01 -1.372102e+00 -7.139774e-02 1.659513e+01 > Electronic dipole moment: 14 6.597249e+00 -1.541292e-01 -4.145661e-03 6.599051e+00 1.676854e+01 -3.917575e-01 -1.053722e-02 1.677312e+01 > Electronic dipole moment: 15 6.598932e+00 -1.552311e-01 -4.375187e-03 6.600759e+00 1.677281e+01 -3.945583e-01 -1.112062e-02 1.677746e+01 > Electronic dipole moment: 16 6.637040e+00 -2.356366e-01 -2.287636e-03 6.641222e+00 1.686968e+01 -5.989286e-01 -5.814592e-03 1.688031e+01 > Electronic dipole moment: 17 6.723402e+00 -4.447586e-01 2.120538e-03 6.738097e+00 1.708919e+01 -1.130464e+00 5.389870e-03 1.712654e+01 > Electronic dipole moment: 18 6.602102e+00 -1.379111e-01 -3.967812e-03 6.603543e+00 1.678087e+01 -3.505352e-01 -1.008517e-02 1.678454e+01 > Electronic dipole moment: 19 6.633019e+00 -2.391405e-01 -2.265512e-03 6.637329e+00 1.685946e+01 -6.078345e-01 -5.758359e-03 1.687041e+01 > Electronic dipole moment: 20 6.561079e+00 -2.944500e-02 -6.066715e-03 6.561148e+00 1.667660e+01 -7.484174e-02 -1.542005e-02 1.667678e+01 > Electronic dipole moment: 21 6.476216e+00 1.123013e-01 -9.981766e-03 6.477198e+00 1.646090e+01 2.854416e-01 -2.537112e-02 1.646340e+01 > Electronic dipole moment: 22 6.395205e+00 -2.057944e-01 -1.432260e-02 6.398532e+00 1.625499e+01 -5.230774e-01 -3.640443e-02 1.626345e+01 > Electronic dipole moment: 23 6.351659e+00 -6.664336e-01 3.077350e-03 6.386526e+00 1.614431e+01 -1.693905e+00 7.821844e-03 1.623293e+01 > Electronic dipole moment: 24 6.592263e+00 -1.533928e-01 -4.405759e-03 6.594049e+00 1.675587e+01 -3.898857e-01 -1.119833e-02 1.676040e+01 > Electronic dipole moment: 25 6.258206e+00 7.876530e-01 -3.129410e-03 6.307579e+00 1.590678e+01 2.002015e+00 -7.954168e-03 1.603227e+01 > Electronic dipole moment: 26 6.133581e+00 -2.130428e-01 -2.196366e-02 6.137319e+00 1.559001e+01 -5.415009e-01 -5.582608e-02 1.559951e+01 > Electronic dipole moment: 27 6.509862e+00 -1.896852e-01 -6.611308e-03 6.512629e+00 1.654642e+01 -4.821318e-01 -1.680427e-02 1.655345e+01 > Electronic dipole moment: 28 6.531797e+00 -1.807869e-01 -4.769116e-03 6.534300e+00 1.660218e+01 -4.595146e-01 -1.212189e-02 1.660854e+01 > Electronic dipole moment: 29 6.588551e+00 -1.567657e-01 -4.301708e-03 6.590417e+00 1.674643e+01 -3.984587e-01 -1.093385e-02 1.675117e+01 > Electronic dipole moment: 30 6.592489e+00 -1.547224e-01 -4.200535e-03 6.594305e+00 1.675644e+01 -3.932651e-01 -1.067670e-02 1.676106e+01 > Electronic dipole moment: 31 5.563825e+00 -5.340149e-01 -3.007902e-02 5.589474e+00 1.414183e+01 -1.357331e+00 -7.645326e-02 1.420703e+01 > Electronic dipole moment: 32 5.897753e+00 -6.234786e-01 4.514207e-03 5.930618e+00 1.499060e+01 -1.584725e+00 1.147397e-02 1.507413e+01 > Electronic dipole moment: 33 5.739530e+00 7.691851e-01 -1.675676e-03 5.790842e+00 1.458843e+01 1.955074e+00 -4.259143e-03 1.471886e+01 > Electronic dipole moment: 34 5.243858e+00 -6.174400e-01 -3.288135e-02 5.280186e+00 1.332856e+01 -1.569376e+00 -8.357608e-02 1.342090e+01 > Electronic dipole moment: 35 5.251412e+00 -6.177607e-01 -3.264510e-02 5.287724e+00 1.334776e+01 -1.570191e+00 -8.297558e-02 1.344006e+01 > Electronic dipole moment: 36 5.635927e+00 -6.516806e-01 6.702621e-03 5.673482e+00 1.432510e+01 -1.656407e+00 1.703637e-02 1.442056e+01 > Electronic dipole moment: 37 5.643359e+00 -6.540795e-01 7.728273e-03 5.681142e+00 1.434399e+01 -1.662505e+00 1.964331e-02 1.444003e+01 > Electronic dipole moment: 38 5.491830e+00 8.735046e-01 9.659464e-04 5.560864e+00 1.395884e+01 2.220228e+00 2.455191e-03 1.413431e+01 > Electronic dipole moment: 39 5.500651e+00 8.737756e-01 1.196368e-03 5.569619e+00 1.398126e+01 2.220917e+00 3.040866e-03 1.415656e+01 > Electronic dipole moment: 40 5.949417e+00 -5.688621e-01 -2.988462e-02 5.976626e+00 1.512191e+01 -1.445904e+00 -7.595915e-02 1.519107e+01 > Electronic dipole moment: 41 6.255286e+00 -6.458442e-01 6.410259e-03 6.288541e+00 1.589935e+01 -1.641573e+00 1.629326e-02 1.598388e+01 > Electronic dipole moment: 42 6.121075e+00 7.587396e-01 -6.583038e-04 6.167921e+00 1.555822e+01 1.928524e+00 -1.673242e-03 1.567729e+01 > Electronic dipole moment: 43 7.170141e+00 -1.515015e-01 4.736562e-03 7.171743e+00 1.822468e+01 -3.850784e-01 1.203914e-02 1.822876e+01 > Electronic dipole moment: 44 7.331288e+00 -1.710256e-01 -1.025120e-02 7.333290e+00 1.863428e+01 -4.347037e-01 -2.605596e-02 1.863937e+01 > Electronic dipole moment: 45 7.333653e+00 -1.767703e-01 -1.715818e-03 7.335783e+00 1.864029e+01 -4.493053e-01 -4.361176e-03 1.864570e+01 > Electronic dipole moment: 46 5.198807e+00 -3.207286e-01 -4.677677e-02 5.208901e+00 1.321405e+01 -8.152110e-01 -1.188947e-01 1.323971e+01 > Electronic dipole moment: 47 5.598420e+00 -6.250632e-01 -3.302781e-02 5.633303e+00 1.422977e+01 -1.588752e+00 -8.394833e-02 1.431843e+01 > Electronic dipole moment: 48 5.989076e+00 -6.642981e-01 6.895205e-03 6.025809e+00 1.522272e+01 -1.688478e+00 1.752587e-02 1.531608e+01 > Electronic dipole moment: 49 5.847555e+00 8.607344e-01 6.435458e-04 5.910564e+00 1.486301e+01 2.187769e+00 1.635730e-03 1.502316e+01 < Transition dipole moment: 0 -> 1 -1.118444e-01 -1.561784e-01 -2.573410e-02 1.938121e-01 -2.842803e-01 -3.969660e-01 -6.540957e-02 4.926212e-01 < Transition dipole moment: 0 -> 2 3.500864e-02 6.457831e-02 1.359872e+00 1.361854e+00 8.898311e-02 1.641417e-01 3.456449e+00 3.461489e+00 < Transition dipole moment: 0 -> 3 1.620835e-01 1.345262e+00 -7.365429e-02 1.356992e+00 4.119752e-01 3.419316e+00 -1.872106e-01 3.449129e+00 < Transition dipole moment: 0 -> 4 -1.749022e-03 -9.050795e-02 -1.317183e-01 1.598263e-01 -4.445571e-03 -2.300483e-01 -3.347945e-01 4.062380e-01 < Transition dipole moment: 0 -> 5 -2.060249e-02 -1.358927e-02 -1.975793e-02 3.161497e-02 -5.236631e-02 -3.454047e-02 -5.021965e-02 8.035726e-02 < Transition dipole moment: 0 -> 6 -2.355488e-03 2.308803e-03 1.808612e-02 1.838441e-02 -5.987055e-03 5.868393e-03 4.597035e-02 4.672853e-02 < Transition dipole moment: 0 -> 7 -6.284093e-02 -5.323691e-03 1.589540e-01 1.710079e-01 -1.597258e-01 -1.353148e-02 4.040208e-01 4.346587e-01 < Transition dipole moment: 0 -> 8 -1.548297e+00 2.493868e-01 5.129108e-02 1.569092e+00 -3.935380e+00 6.338781e-01 1.303689e-01 3.988235e+00 < Transition dipole moment: 0 -> 9 5.792669e-02 2.826650e-02 6.839943e-01 6.870245e-01 1.472350e-01 7.184628e-02 1.738540e+00 1.746243e+00 < Transition dipole moment: 0 -> 10 -1.559158e-01 -6.352135e-01 2.343820e-02 6.544886e-01 -3.962984e-01 -1.614552e+00 5.957398e-02 1.663544e+00 < Transition dipole moment: 0 -> 11 4.371942e-02 1.174372e-01 -2.539840e-02 1.278592e-01 1.111237e-01 2.984957e-01 -6.455631e-02 3.249856e-01 < Transition dipole moment: 0 -> 12 -1.835135e-02 -1.988203e-02 -2.396885e-01 2.412108e-01 -4.664449e-02 -5.053510e-02 -6.092276e-01 6.130969e-01 < Transition dipole moment: 0 -> 13 1.226145e-03 3.436391e-03 -3.688926e-02 3.706926e-02 3.116549e-03 8.734437e-03 -9.376317e-02 9.422067e-02 < Transition dipole moment: 0 -> 14 -4.024922e-03 7.641114e-03 -4.159243e-03 9.585715e-03 -1.023033e-02 1.942178e-02 -1.057174e-02 2.436446e-02 < Transition dipole moment: 0 -> 15 -2.384050e-03 -1.768759e-03 2.179608e-03 3.682783e-03 -6.059652e-03 -4.495739e-03 5.540011e-03 9.360704e-03 < Transition dipole moment: 0 -> 16 7.450206e-03 -3.664228e-02 -6.123607e-01 6.135013e-01 1.893654e-02 -9.313540e-02 -1.556466e+00 1.559365e+00 < Transition dipole moment: 0 -> 17 -4.651214e-03 -6.666583e-01 4.862223e-02 6.684452e-01 -1.182221e-02 -1.694477e+00 1.235854e-01 1.699019e+00 < Transition dipole moment: 0 -> 18 4.208700e-03 6.234557e-02 1.747129e-02 6.488397e-02 1.069745e-02 1.584667e-01 4.440761e-02 1.649186e-01 < Transition dipole moment: 0 -> 19 -2.322641e-03 -2.435729e-02 -2.689451e-02 3.635913e-02 -5.903567e-03 -6.191006e-02 -6.835903e-02 9.241572e-02 < Transition dipole moment: 0 -> 20 -1.309714e-02 1.722918e-02 -1.333568e-02 2.542086e-02 -3.328961e-02 4.379221e-02 -3.389593e-02 6.461339e-02 < Transition dipole moment: 0 -> 21 4.028466e-01 6.174913e-02 1.869918e-02 4.079804e-01 1.023934e+00 1.569507e-01 4.752858e-02 1.036983e+00 < Transition dipole moment: 0 -> 22 -8.601329e-03 -2.077280e-03 -4.300465e-03 9.838290e-03 -2.186240e-02 -5.279921e-03 -1.093069e-02 2.500644e-02 < Transition dipole moment: 0 -> 23 1.363854e-02 -1.117716e-03 2.597930e-04 1.368673e-02 3.466572e-02 -2.840951e-03 6.603281e-04 3.478820e-02 < Transition dipole moment: 0 -> 24 -2.478471e-03 5.419958e-03 1.717469e-02 1.817935e-02 -6.299647e-03 1.377616e-02 4.365371e-02 4.620730e-02 < Transition dipole moment: 0 -> 25 -1.105736e-03 1.531997e-02 -3.839056e-02 4.134923e-02 -2.810501e-03 3.893948e-02 -9.757908e-02 1.050993e-01 < Transition dipole moment: 0 -> 26 -1.993180e-03 6.246820e-04 2.615843e-03 3.347481e-03 -5.066159e-03 1.587784e-03 6.648811e-03 8.508449e-03 < Transition dipole moment: 0 -> 27 3.354249e-03 4.601006e-02 -1.493655e-01 1.563273e-01 8.525652e-03 1.169459e-01 -3.796494e-01 3.973445e-01 < Transition dipole moment: 0 -> 28 -1.924436e-02 8.941509e-02 7.431029e-01 7.487105e-01 -4.891429e-02 2.272705e-01 1.888780e+00 1.903033e+00 < Transition dipole moment: 0 -> 29 -9.485346e-02 6.244805e-01 -8.089179e-02 6.368019e-01 -2.410935e-01 1.587272e+00 -2.056065e-01 1.618589e+00 < Transition dipole moment: 0 -> 30 1.234456e-01 3.129465e-01 1.489131e-02 3.367433e-01 3.137674e-01 7.954308e-01 3.784994e-02 8.559163e-01 < Transition dipole moment: 0 -> 31 4.299735e-02 1.243232e-01 6.373826e-02 1.461766e-01 1.092884e-01 3.159982e-01 1.620065e-01 3.715440e-01 < Transition dipole moment: 0 -> 32 1.073663e-02 -3.119279e-03 1.969313e-02 2.264563e-02 2.728979e-02 -7.928418e-03 5.005496e-02 5.755946e-02 < Transition dipole moment: 0 -> 33 -5.049212e-03 -4.498664e-02 1.043535e-01 1.137495e-01 -1.283382e-02 -1.143447e-01 2.652403e-01 2.891225e-01 < Transition dipole moment: 0 -> 34 3.305217e-02 3.172199e-01 -1.388295e-01 3.478427e-01 8.401024e-02 8.062927e-01 -3.528695e-01 8.841281e-01 < Transition dipole moment: 0 -> 35 -1.494908e-02 -1.471995e-01 -2.666062e-01 3.049099e-01 -3.799678e-02 -3.741440e-01 -6.776454e-01 7.750037e-01 < Transition dipole moment: 0 -> 36 3.954567e-02 4.870303e-04 1.030319e-03 3.956209e-02 1.005151e-01 1.237908e-03 2.618810e-03 1.005568e-01 < Transition dipole moment: 0 -> 37 2.760136e-02 4.405296e-04 5.786873e-03 2.820491e-02 7.015567e-02 1.119715e-03 1.470877e-02 7.168974e-02 < Transition dipole moment: 0 -> 38 5.694093e-02 1.267048e-03 6.591126e-04 5.695884e-02 1.447294e-01 3.220516e-03 1.675298e-03 1.447750e-01 < Transition dipole moment: 0 -> 39 1.083132e+00 -2.032955e-02 -2.610359e-03 1.083326e+00 2.753049e+00 -5.167256e-02 -6.634871e-03 2.753542e+00 < Transition dipole moment: 0 -> 40 2.792473e-02 3.658863e-04 7.821329e-03 2.900169e-02 7.097761e-02 9.299904e-04 1.987984e-02 7.371495e-02 < Transition dipole moment: 0 -> 41 1.032320e-03 4.708500e-03 2.592559e-03 5.473300e-03 2.623897e-03 1.196782e-02 6.589628e-03 1.391174e-02 < Transition dipole moment: 0 -> 42 8.032183e-02 -5.645468e-03 3.350375e-04 8.052068e-02 2.041578e-01 -1.434935e-02 8.515807e-04 2.046632e-01 < Transition dipole moment: 0 -> 43 1.040201e+00 -1.199663e-02 2.954886e-03 1.040274e+00 2.643928e+00 -3.049241e-02 7.510573e-03 2.644114e+00 < Transition dipole moment: 0 -> 44 -3.749651e-02 -1.814612e-02 -2.385025e-01 2.421130e-01 -9.530663e-02 -4.612285e-02 -6.062130e-01 6.153901e-01 < Transition dipole moment: 0 -> 45 -1.547467e-01 -2.241018e-01 1.376219e-02 2.726858e-01 -3.933270e-01 -5.696100e-01 3.498001e-02 6.930983e-01 < Transition dipole moment: 0 -> 46 3.804169e-02 4.191453e-03 4.178408e-03 3.849932e-02 9.669236e-02 1.065361e-02 1.062046e-02 9.785553e-02 < Transition dipole moment: 0 -> 47 -7.926593e-01 3.568011e-02 4.913767e-03 7.934771e-01 -2.014739e+00 9.068981e-02 1.248955e-02 2.016818e+00 < Transition dipole moment: 0 -> 48 2.401292e-03 -4.424909e-03 -6.948841e-03 8.580933e-03 6.103476e-03 -1.124700e-02 -1.766220e-02 2.181056e-02 < Transition dipole moment: 0 -> 49 -1.126068e-03 5.031786e-03 -3.464105e-03 6.211837e-03 -2.862181e-03 1.278953e-02 -8.804879e-03 1.578892e-02 > Transition dipole moment: 0 -> 1 -1.439809e-03 1.999898e-05 -3.105492e-06 1.439951e-03 -3.659630e-03 5.083233e-05 -7.893375e-06 3.659991e-03 > Transition dipole moment: 0 -> 2 -3.333316e-02 4.193204e-04 -3.371033e-04 3.333750e-02 -8.472446e-02 1.065806e-03 -8.568314e-04 8.473550e-02 > Transition dipole moment: 0 -> 3 -1.078189e-02 -7.811557e-05 -3.193556e-03 1.124517e-02 -2.740482e-02 -1.985500e-04 -8.117212e-03 2.858239e-02 > Transition dipole moment: 0 -> 4 -1.152947e+00 1.628560e-02 -6.981784e-03 1.153083e+00 -2.930500e+00 4.139388e-02 -1.774593e-02 2.930846e+00 > Transition dipole moment: 0 -> 5 6.363880e-02 -8.148394e-02 -1.501098e-01 1.822704e-01 1.617537e-01 -2.071116e-01 -3.815412e-01 4.632852e-01 > Transition dipole moment: 0 -> 6 6.578582e-02 -1.568865e-01 7.157440e-02 1.845645e-01 1.672109e-01 -3.987659e-01 1.819240e-01 4.691163e-01 > Transition dipole moment: 0 -> 7 -2.956963e-02 6.307540e-04 -1.699088e-03 2.962512e-02 -7.515853e-02 1.603217e-03 -4.318652e-03 7.529957e-02 > Transition dipole moment: 0 -> 8 -1.296246e-01 2.521708e-04 6.504970e-04 1.296265e-01 -3.294730e-01 6.409544e-04 1.653399e-03 3.294777e-01 > Transition dipole moment: 0 -> 9 6.505510e-02 -1.206462e-04 -9.157868e-04 6.506165e-02 1.653536e-01 -3.066521e-04 -2.327698e-03 1.653703e-01 > Transition dipole moment: 0 -> 10 1.338964e-03 -1.439350e-03 -8.392913e-03 8.620066e-03 3.403307e-03 -3.658463e-03 -2.133266e-02 2.191003e-02 > Transition dipole moment: 0 -> 11 6.074786e-03 -6.116503e-03 2.191311e-03 8.894745e-03 1.544057e-02 -1.554660e-02 5.569759e-03 2.260819e-02 > Transition dipole moment: 0 -> 12 -1.130138e-03 -2.474187e-03 -3.733531e-02 3.743427e-02 -2.872524e-03 -6.288757e-03 -9.489692e-02 9.514844e-02 > Transition dipole moment: 0 -> 13 1.558012e-01 6.442948e-01 -2.876171e-02 6.634885e-01 3.960073e-01 1.637634e+00 -7.310498e-02 1.686420e+00 > Transition dipole moment: 0 -> 14 2.832263e-03 4.173370e-02 -7.684684e-03 4.252972e-02 7.198895e-03 1.060765e-01 -1.953252e-02 1.080998e-01 > Transition dipole moment: 0 -> 15 -1.006747e-02 9.920846e-02 -1.325919e-03 9.972678e-02 -2.558897e-02 2.521628e-01 -3.370152e-03 2.534803e-01 > Transition dipole moment: 0 -> 16 2.929000e-02 -2.450142e-02 1.185030e-01 1.245038e-01 7.444777e-02 -6.227640e-02 3.012047e-01 3.164570e-01 > Transition dipole moment: 0 -> 17 -4.107450e-02 1.438108e-02 2.209773e-01 2.252219e-01 -1.044010e-01 3.655306e-02 5.616684e-01 5.724571e-01 > Transition dipole moment: 0 -> 18 6.554184e-02 -5.910528e-02 4.235363e-02 9.789279e-02 1.665908e-01 -1.502307e-01 1.076522e-01 2.488187e-01 > Transition dipole moment: 0 -> 19 3.422265e-02 -4.024394e-02 1.092497e-01 1.213518e-01 8.698532e-02 -1.022899e-01 2.776850e-01 3.084455e-01 > Transition dipole moment: 0 -> 20 -1.153629e-01 1.411392e-01 3.966141e-02 1.865527e-01 -2.932234e-01 3.587402e-01 1.008093e-01 4.741697e-01 > Transition dipole moment: 0 -> 21 -1.728221e-01 2.349992e-01 5.079480e-03 2.917498e-01 -4.392701e-01 5.973086e-01 1.291075e-02 7.415541e-01 > Transition dipole moment: 0 -> 22 3.938412e-01 -6.419467e-02 -6.847755e-03 3.990974e-01 1.001045e+00 -1.631666e-01 -1.740526e-02 1.014405e+00 > Transition dipole moment: 0 -> 23 -9.025817e-03 2.720293e-05 1.468038e-01 1.470810e-01 -2.294134e-02 6.914298e-05 3.731382e-01 3.738428e-01 > Transition dipole moment: 0 -> 24 1.533849e-02 -1.199535e-03 -2.080836e-02 2.587849e-02 3.898655e-02 -3.048913e-03 -5.288959e-02 6.577656e-02 > Transition dipole moment: 0 -> 25 4.836417e-02 -7.802063e-02 -6.971113e-03 9.205927e-02 1.229295e-01 -1.983087e-01 -1.771880e-02 2.339914e-01 > Transition dipole moment: 0 -> 26 2.330147e-01 -1.046934e-01 -7.961779e-03 2.555777e-01 5.922644e-01 -2.661042e-01 -2.023683e-02 6.496138e-01 > Transition dipole moment: 0 -> 27 7.492792e-02 1.657779e-02 1.294554e-03 7.675084e-02 1.904478e-01 4.213656e-02 3.290430e-03 1.950812e-01 > Transition dipole moment: 0 -> 28 3.399426e-03 -3.129108e-03 -8.595582e-02 8.607991e-02 8.640480e-03 -7.953401e-03 -2.184780e-01 2.187934e-01 > Transition dipole moment: 0 -> 29 2.114930e-02 3.305312e-03 7.285439e-03 2.261185e-02 5.375617e-02 8.401266e-03 1.851774e-02 5.747359e-02 > Transition dipole moment: 0 -> 30 1.292314e-02 -4.585300e-04 -1.662054e-02 2.105849e-02 3.284734e-02 -1.165467e-03 -4.224520e-02 5.352535e-02 > Transition dipole moment: 0 -> 31 2.988735e-01 -7.171521e-03 4.758208e-03 2.989974e-01 7.596608e-01 -1.822819e-02 1.209416e-02 7.599757e-01 > Transition dipole moment: 0 -> 32 -5.627068e-03 -2.643791e-04 8.265145e-02 8.284320e-02 -1.430258e-02 -6.719848e-04 2.100791e-01 2.105664e-01 > Transition dipole moment: 0 -> 33 8.894100e-02 -6.707057e-02 -1.685308e-03 1.114083e-01 2.260655e-01 -1.704764e-01 -4.283625e-03 2.831716e-01 > Transition dipole moment: 0 -> 34 -8.096249e-05 4.761609e-03 -1.220202e-01 1.221131e-01 -2.057862e-04 1.210281e-02 -3.101444e-01 3.103805e-01 > Transition dipole moment: 0 -> 35 1.885624e-02 3.624337e-02 2.201199e-02 4.640762e-02 4.792779e-02 9.212148e-02 5.594891e-02 1.179564e-01 > Transition dipole moment: 0 -> 36 -6.667015e-02 -2.833227e-02 4.686303e-03 7.259192e-02 -1.694586e-01 -7.201347e-02 1.191140e-02 1.845103e-01 > Transition dipole moment: 0 -> 37 1.812408e-02 7.064825e-03 1.406022e-02 2.400174e-02 4.606682e-02 1.795700e-02 3.573752e-02 6.100636e-02 > Transition dipole moment: 0 -> 38 6.291376e-03 -3.341617e-03 4.855848e-04 7.140281e-03 1.599109e-02 -8.493545e-03 1.234234e-03 1.814879e-02 > Transition dipole moment: 0 -> 39 -2.980923e-02 1.956097e-02 4.580206e-04 3.565714e-02 -7.576751e-02 4.971904e-02 1.164172e-03 9.063142e-02 > Transition dipole moment: 0 -> 40 -6.359486e-01 -5.155845e-02 6.506935e-03 6.380684e-01 -1.616421e+00 -1.310485e-01 1.653898e-02 1.621808e+00 > Transition dipole moment: 0 -> 41 1.730292e-02 8.862506e-04 -1.939157e-01 1.946881e-01 4.397964e-02 2.252625e-03 -4.928846e-01 4.948480e-01 > Transition dipole moment: 0 -> 42 -2.928318e-01 2.812706e-01 1.204926e-03 4.060358e-01 -7.443044e-01 7.149186e-01 3.062616e-03 1.032040e+00 > Transition dipole moment: 0 -> 43 4.110646e-01 -1.200120e-02 -3.944208e-03 4.112586e-01 1.044822e+00 -3.050401e-02 -1.002518e-02 1.045315e+00 > Transition dipole moment: 0 -> 44 -3.611821e-03 2.356213e-02 1.540597e-01 1.558930e-01 -9.180336e-03 5.988898e-02 3.915809e-01 3.962405e-01 > Transition dipole moment: 0 -> 45 -1.218145e-02 1.532108e-01 -3.510608e-02 1.576527e-01 -3.096216e-02 3.894232e-01 -8.923079e-02 4.007134e-01 > Transition dipole moment: 0 -> 46 1.342253e-02 1.545762e-02 5.063457e-01 5.067594e-01 3.411668e-02 3.928937e-02 1.287003e+00 1.288054e+00 > Transition dipole moment: 0 -> 47 -4.212823e-01 -4.524982e-02 2.423036e-03 4.237124e-01 -1.070793e+00 -1.150136e-01 6.158746e-03 1.076970e+00 > Transition dipole moment: 0 -> 48 1.128239e-02 8.142052e-04 -1.454683e-01 1.459075e-01 2.867698e-02 2.069504e-03 -3.697437e-01 3.708598e-01 > Transition dipole moment: 0 -> 49 -1.437808e-01 2.066169e-01 -1.254135e-03 2.517242e-01 -3.654545e-01 5.251679e-01 -3.187693e-03 6.398191e-01 < (inc. core rep.): -1.185671e+01 -3.226400e+02 < Total: -1.185671e+01 -3.226400e+02 > (inc. core rep.): 4.090989e+00 1.113224e+02 > Total: 4.090989e+00 1.113224e+02 < Energy of MO: 0 occ -1.267345e+00 -3.448648e+01 < Energy of MO: 1 occ -8.274435e-01 -2.251606e+01 < Energy of MO: 2 occ -5.676809e-01 -1.544751e+01 < Energy of MO: 3 occ -5.623204e-01 -1.530164e+01 < Energy of MO: 4 occ -4.990232e-01 -1.357922e+01 < Energy of MO: 5 occ -4.428092e-01 -1.204955e+01 < Energy of MO: 6 occ -4.364708e-01 -1.187707e+01 < Energy of MO: 7 unocc 1.458237e-01 3.968097e+00 < Energy of MO: 8 unocc 1.466727e-01 3.991199e+00 < Energy of MO: 9 unocc 1.509535e-01 4.107686e+00 < Energy of MO: 10 unocc 1.540650e-01 4.192356e+00 < Energy of MO: 11 unocc 1.736402e-01 4.725029e+00 < Energy of MO: 12 unocc 1.783152e-01 4.852242e+00 < Energy of MO: 13 unocc 1.840257e-01 5.007633e+00 > Energy of MO: 0 occ -3.509450e+00 -9.549775e+01 > Energy of MO: 1 occ -3.064964e+00 -8.340258e+01 > Energy of MO: 2 occ -2.785042e+00 -7.578547e+01 > Energy of MO: 3 occ -2.783203e+00 -7.573542e+01 > Energy of MO: 4 occ -2.688795e+00 -7.316641e+01 > Energy of MO: 5 occ -2.630331e+00 -7.157551e+01 > Energy of MO: 6 occ -2.562529e+00 -6.973052e+01 > Energy of MO: 7 unocc -2.501910e+00 -6.808099e+01 > Energy of MO: 8 unocc -2.482945e+00 -6.756492e+01 > Energy of MO: 9 unocc -2.480944e+00 -6.751046e+01 > Energy of MO: 10 unocc -2.419395e+00 -6.583560e+01 > Energy of MO: 11 unocc -2.080176e+00 -5.660492e+01 > Energy of MO: 12 unocc -2.023853e+00 -5.507229e+01 > Energy of MO: 13 unocc -2.004817e+00 -5.455429e+01 < Electronic energy(SCF): -1.212596e+01 -3.299668e+02 > Electronic energy(SCF): 4.140428e+00 1.126677e+02 < Core repulsion energy: 2.185487e+01 5.947059e+02 > Core repulsion energy: 2.185189e+01 5.946248e+02 < Total Dipole moment(SCF): -1.755280e-02 -3.269217e-02 -1.363068e-02 3.953067e-02 -4.461477e-02 -8.309522e-02 -3.464575e-02 1.004770e-01 > Total Dipole moment(SCF): 6.571679e+00 -1.642990e-01 -1.820391e-02 6.573758e+00 1.670355e+01 -4.176066e-01 -4.626973e-02 1.670883e+01 < Electronic Dipole moment(SCF): 1.013076e-02 -2.136458e-02 5.101794e-04 2.365032e-02 2.574983e-02 -5.430335e-02 1.296747e-03 6.011314e-02 > Electronic Dipole moment(SCF): 6.599549e+00 -1.529470e-01 -4.060994e-03 6.601322e+00 1.677438e+01 -3.887525e-01 -1.032202e-02 1.677889e+01 < Core Dipole moment: -2.768356e-02 -1.132759e-02 -1.414086e-02 3.308561e-02 -7.036460e-02 -2.879186e-02 -3.594249e-02 8.409525e-02 > Core Dipole moment: -2.786938e-02 -1.135208e-02 -1.414292e-02 3.325047e-02 -7.083690e-02 -2.885412e-02 -3.594771e-02 8.451429e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.174067e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.159680e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 4.160278e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 3.677093e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 3.744814e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 3.752806e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 3.744385e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 4.258093e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -6.652898e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.524904e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Excitation energies: 1 2.692487e-01 7.326689e+00 -6.091372e-01 (6 -> 8) < Excitation energies: 2 2.853613e-01 7.765139e+00 8.574046e-01 (6 -> 7) < Excitation energies: 3 2.895797e-01 7.879927e+00 -7.895937e-01 (5 -> 7) < Excitation energies: 4 2.934328e-01 7.984775e+00 7.664853e-01 (6 -> 10) < Excitation energies: 5 2.951240e-01 8.030798e+00 5.755808e-01 (6 -> 12) < Excitation energies: 6 3.012351e-01 8.197090e+00 5.901965e-01 (5 -> 13) < Excitation energies: 7 3.232265e-01 8.795511e+00 7.109711e-01 (6 -> 9) < Excitation energies: 8 3.247599e-01 8.837237e+00 8.509059e-01 (4 -> 7) < Excitation energies: 9 3.350520e-01 9.117301e+00 8.497812e-01 (6 -> 11) < Excitation energies: 10 3.402921e-01 9.259894e+00 8.920005e-01 (5 -> 11) < Excitation energies: 11 3.425933e-01 9.322514e+00 5.909318e-01 (5 -> 9) < Excitation energies: 12 3.464726e-01 9.428076e+00 5.804470e-01 (5 -> 8) < Excitation energies: 13 3.490867e-01 9.499210e+00 6.903366e-01 (5 -> 12) < Excitation energies: 14 3.606860e-01 9.814844e+00 5.942421e-01 (6 -> 12) < Excitation energies: 15 3.618416e-01 9.846290e+00 6.409510e-01 (6 -> 13) < Excitation energies: 16 3.879900e-01 1.055783e+01 8.832355e-01 (4 -> 8) < Excitation energies: 17 3.940773e-01 1.072348e+01 8.998390e-01 (4 -> 9) < Excitation energies: 18 4.002167e-01 1.089054e+01 8.968173e-01 (4 -> 10) < Excitation energies: 19 4.018506e-01 1.093500e+01 9.719787e-01 (4 -> 12) < Excitation energies: 20 4.052596e-01 1.102776e+01 9.665900e-01 (4 -> 13) < Excitation energies: 21 4.123022e-01 1.121940e+01 8.585631e-01 (4 -> 11) < Excitation energies: 22 4.336865e-01 1.180130e+01 -7.759713e-01 (3 -> 7) < Excitation energies: 23 4.391959e-01 1.195122e+01 7.673891e-01 (2 -> 7) < Excitation energies: 24 4.635308e-01 1.261342e+01 8.270332e-01 (3 -> 8) < Excitation energies: 25 4.691325e-01 1.276585e+01 7.569643e-01 (3 -> 9) < Excitation energies: 26 4.719819e-01 1.284338e+01 7.527743e-01 (2 -> 8) < Excitation energies: 27 4.755809e-01 1.294132e+01 8.424564e-01 (2 -> 9) < Excitation energies: 28 4.765291e-01 1.296712e+01 8.266118e-01 (3 -> 10) < Excitation energies: 29 4.811603e-01 1.309314e+01 6.626780e-01 (2 -> 10) < Excitation energies: 30 4.873751e-01 1.326226e+01 5.357574e-01 (3 -> 12) < Excitation energies: 31 4.887777e-01 1.330042e+01 7.904321e-01 (3 -> 11) < Excitation energies: 32 4.931963e-01 1.342066e+01 8.266386e-01 (2 -> 11) < Excitation energies: 33 4.949814e-01 1.346924e+01 -7.421779e-01 (2 -> 12) < Excitation energies: 34 5.032861e-01 1.369522e+01 7.210769e-01 (2 -> 13) < Excitation energies: 35 5.036408e-01 1.370487e+01 6.324566e-01 (3 -> 13) < Excitation energies: 36 7.092524e-01 1.929990e+01 9.174478e-01 (1 -> 7) < Excitation energies: 37 7.140458e-01 1.943033e+01 9.307801e-01 (1 -> 8) < Excitation energies: 38 7.171679e-01 1.951529e+01 9.462599e-01 (1 -> 9) < Excitation energies: 39 7.269531e-01 1.978156e+01 9.547850e-01 (1 -> 10) < Excitation energies: 40 7.439531e-01 2.024416e+01 9.833080e-01 (1 -> 12) < Excitation energies: 41 7.468235e-01 2.032226e+01 9.741643e-01 (1 -> 11) < Excitation energies: 42 7.477842e-01 2.034841e+01 9.754065e-01 (1 -> 13) < Excitation energies: 43 1.107624e+00 3.014021e+01 -7.755955e-01 (0 -> 7) < Excitation energies: 44 1.149007e+00 3.126633e+01 9.355412e-01 (0 -> 8) < Excitation energies: 45 1.152996e+00 3.137488e+01 9.464874e-01 (0 -> 9) < Excitation energies: 46 1.162343e+00 3.162921e+01 9.558429e-01 (0 -> 10) < Excitation energies: 47 1.171342e+00 3.187408e+01 8.386377e-01 (0 -> 11) < Excitation energies: 48 1.176328e+00 3.200978e+01 9.933801e-01 (0 -> 12) < Excitation energies: 49 1.181422e+00 3.214839e+01 9.928424e-01 (0 -> 13) > Excitation energies: 1 -5.302059e-02 -1.442775e+00 1.215672e-03 (6 -> 7) > Excitation energies: 2 -3.820453e-02 -1.039607e+00 2.822689e-02 (6 -> 7) > Excitation energies: 3 -1.763534e-02 -4.798860e-01 2.004123e-02 (6 -> 8) > Excitation energies: 4 2.747662e-02 7.476828e-01 9.723402e-01 (6 -> 7) > Excitation energies: 5 4.171269e-02 1.135069e+00 9.451017e-01 (6 -> 8) > Excitation energies: 6 4.279258e-02 1.164455e+00 9.452515e-01 (6 -> 9) > Excitation energies: 7 8.160996e-02 2.220738e+00 2.222228e-02 (6 -> 7) > Excitation energies: 8 8.449368e-02 2.299208e+00 9.610406e-02 (6 -> 7) > Excitation energies: 9 1.544701e-01 4.203379e+00 8.906964e-02 (6 -> 11) > Excitation energies: 10 1.907251e-01 5.189935e+00 3.795873e-02 (6 -> 8) > Excitation energies: 11 1.923010e-01 5.232820e+00 3.963467e-02 (6 -> 9) > Excitation energies: 12 2.036786e-01 5.542422e+00 1.601276e-01 (6 -> 10) > Excitation energies: 13 2.584595e-01 7.033098e+00 9.194345e-01 (5 -> 11) > Excitation energies: 14 2.780041e-01 7.564937e+00 5.341317e-02 (5 -> 11) > Excitation energies: 15 2.809804e-01 7.645926e+00 1.092147e-01 (5 -> 11) > Excitation energies: 16 2.986391e-01 8.126449e+00 3.837472e-01 (5 -> 12) > Excitation energies: 17 2.998891e-01 8.160463e+00 7.260754e-01 (5 -> 12) > Excitation energies: 18 3.007784e-01 8.184662e+00 -1.731106e-01 (5 -> 13) > Excitation energies: 19 3.010033e-01 8.190783e+00 4.288525e-01 (5 -> 12) > Excitation energies: 20 3.026111e-01 8.234534e+00 3.833736e-01 (5 -> 13) > Excitation energies: 21 3.031110e-01 8.248137e+00 5.839085e-01 (5 -> 13) > Excitation energies: 22 3.392078e-01 9.230388e+00 5.649146e-01 (6 -> 11) > Excitation energies: 23 3.492716e-01 9.504240e+00 9.275744e-01 (6 -> 12) > Excitation energies: 24 3.623482e-01 9.860075e+00 8.839531e-02 (5 -> 10) > Excitation energies: 25 3.682840e-01 1.002160e+01 8.815570e-01 (6 -> 13) > Excitation energies: 26 4.117796e-01 1.120518e+01 6.114459e-01 (6 -> 11) > Excitation energies: 27 4.886322e-01 1.329647e+01 2.649595e-01 (4 -> 11) > Excitation energies: 28 5.310400e-01 1.445045e+01 1.722620e-01 (4 -> 12) > Excitation energies: 29 5.483039e-01 1.492023e+01 8.478772e-02 (4 -> 11) > Excitation energies: 30 5.494037e-01 1.495015e+01 4.525616e-02 (4 -> 11) > Excitation energies: 31 5.599210e-01 1.523635e+01 9.225480e-01 (4 -> 11) > Excitation energies: 32 5.870565e-01 1.597475e+01 9.215033e-01 (4 -> 12) > Excitation energies: 33 6.041492e-01 1.643987e+01 9.250667e-01 (4 -> 13) > Excitation energies: 34 6.962983e-01 1.894739e+01 7.341645e-01 (3 -> 11) > Excitation energies: 35 7.016596e-01 1.909328e+01 7.330305e-01 (2 -> 11) > Excitation energies: 36 7.544559e-01 2.052995e+01 7.946682e-01 (3 -> 12) > Excitation energies: 37 7.579104e-01 2.062396e+01 7.937847e-01 (2 -> 12) > Excitation energies: 38 7.714381e-01 2.099207e+01 -7.288629e-01 (3 -> 13) > Excitation energies: 39 7.770461e-01 2.114467e+01 7.275577e-01 (2 -> 13) > Excitation energies: 40 8.677609e-01 2.361316e+01 9.338489e-01 (1 -> 11) > Excitation energies: 41 8.914809e-01 2.425862e+01 9.437412e-01 (1 -> 12) > Excitation energies: 42 9.104867e-01 2.477580e+01 9.219623e-01 (1 -> 13) > Excitation energies: 43 9.792497e-01 2.664695e+01 9.748635e-01 (0 -> 7) > Excitation energies: 44 1.009218e+00 2.746243e+01 9.933877e-01 (0 -> 8) > Excitation energies: 45 1.010837e+00 2.750651e+01 9.940400e-01 (0 -> 9) > Excitation energies: 46 1.044842e+00 2.843182e+01 9.850120e-01 (0 -> 10) > Excitation energies: 47 1.382076e+00 3.760851e+01 9.850062e-01 (0 -> 11) > Excitation energies: 48 1.427330e+00 3.883995e+01 9.787106e-01 (0 -> 12) > Excitation energies: 49 1.445765e+00 3.934159e+01 9.771582e-01 (0 -> 13) < Total dipole moment: 0 -1.755280e-02 -3.269217e-02 -1.363068e-02 3.953067e-02 -4.461477e-02 -8.309522e-02 -3.464575e-02 1.004770e-01 < Total dipole moment: 1 -2.481385e-02 -8.190974e-02 -1.653884e-02 8.716918e-02 -6.307054e-02 -2.081938e-01 -4.203756e-02 2.215620e-01 < Total dipole moment: 2 -3.891686e-02 -3.846568e-02 -3.562744e-02 6.529506e-02 -9.891682e-02 -9.777004e-02 -9.055593e-02 1.659635e-01 < Total dipole moment: 3 -9.139062e-02 -5.146858e-02 -4.029953e-02 1.123624e-01 -2.322918e-01 -1.308201e-01 -1.024312e-01 2.855968e-01 < Total dipole moment: 4 1.042771e-01 8.517003e-02 2.358372e-02 1.366888e-01 2.650459e-01 2.164807e-01 5.994386e-02 3.474284e-01 < Total dipole moment: 5 6.134737e-02 4.042005e-02 9.202821e-03 7.404034e-02 1.559295e-01 1.027375e-01 2.339124e-02 1.881918e-01 < Total dipole moment: 6 1.579073e-02 2.969088e-02 5.734645e-03 3.411424e-02 4.013605e-02 7.546670e-02 1.457602e-02 8.670978e-02 < Total dipole moment: 7 -1.877702e-02 -1.127230e-01 -9.623565e-03 1.146808e-01 -4.772644e-02 -2.865135e-01 -2.446067e-02 2.914895e-01 < Total dipole moment: 8 -1.020533e-01 -6.570840e-02 -5.453494e-02 1.330659e-01 -2.593936e-01 -1.670141e-01 -1.386140e-01 3.382198e-01 < Total dipole moment: 9 1.872434e-02 -1.615989e-02 -4.877231e-03 2.520972e-02 4.759253e-02 -4.107435e-02 -1.239669e-02 6.407674e-02 < Total dipole moment: 10 -3.566961e-02 -3.173388e-02 -5.691086e-03 4.808065e-02 -9.066313e-02 -8.065949e-02 -1.446530e-02 1.222088e-01 < Total dipole moment: 11 -4.605804e-02 -1.014457e-01 -1.989751e-02 1.131746e-01 -1.170679e-01 -2.578493e-01 -5.057444e-02 2.876611e-01 < Total dipole moment: 12 -2.256333e-02 -8.375947e-02 -1.781753e-02 8.855629e-02 -5.735027e-02 -2.128954e-01 -4.528765e-02 2.250877e-01 < Total dipole moment: 13 1.788713e-02 -2.108186e-02 -2.123158e-03 2.772908e-02 4.546456e-02 -5.358476e-02 -5.396531e-03 7.048032e-02 < Total dipole moment: 14 4.507887e-02 1.926036e-02 8.382219e-03 4.973256e-02 1.145791e-01 4.895497e-02 2.130548e-02 1.264076e-01 < Total dipole moment: 15 4.702356e-02 8.169822e-03 7.118446e-03 4.825592e-02 1.195220e-01 2.076562e-02 1.809329e-02 1.226543e-01 < Total dipole moment: 16 -6.417078e-02 -5.467519e-02 -5.517183e-02 1.007531e-01 -1.631059e-01 -1.389705e-01 -1.402328e-01 2.560890e-01 < Total dipole moment: 17 -5.673133e-02 -1.853095e-01 -7.168003e-03 1.939315e-01 -1.441967e-01 -4.710097e-01 -1.821925e-02 4.929247e-01 < Total dipole moment: 18 9.642316e-02 1.124035e-01 2.132023e-02 1.496213e-01 2.450833e-01 2.857013e-01 5.419063e-02 3.802995e-01 < Total dipole moment: 19 3.092108e-02 -2.606316e-02 -1.070343e-02 4.183258e-02 7.859355e-02 -6.624596e-02 -2.720541e-02 1.063278e-01 < Total dipole moment: 20 -3.167081e-02 -2.757799e-02 -1.562516e-02 4.480772e-02 -8.049918e-02 -7.009628e-02 -3.971520e-02 1.138899e-01 < Total dipole moment: 21 -4.542667e-02 -5.110687e-02 -2.244204e-02 7.196624e-02 -1.154631e-01 -1.299007e-01 -5.704199e-02 1.829200e-01 < Total dipole moment: 22 -1.369511e-01 -6.865155e-02 -3.638383e-02 1.574561e-01 -3.480951e-01 -1.744949e-01 -9.247848e-02 4.002136e-01 < Total dipole moment: 23 -8.032817e-02 -3.575510e-02 -5.083284e-02 1.015629e-01 -2.041739e-01 -9.088042e-02 -1.292042e-01 2.581471e-01 < Total dipole moment: 24 -8.603576e-02 -5.950834e-02 -3.675322e-02 1.108792e-01 -2.186811e-01 -1.512551e-01 -9.341739e-02 2.818268e-01 < Total dipole moment: 25 -7.588016e-02 -1.365618e-01 -9.366235e-03 1.565077e-01 -1.928682e-01 -3.471055e-01 -2.380660e-02 3.978029e-01 < Total dipole moment: 26 -6.081378e-02 -6.727394e-02 -3.836665e-02 9.846877e-02 -1.545733e-01 -1.709933e-01 -9.751831e-02 2.502827e-01 < Total dipole moment: 27 -5.179810e-02 -1.444664e-01 -1.104970e-02 1.538690e-01 -1.316577e-01 -3.671970e-01 -2.808554e-02 3.910961e-01 < Total dipole moment: 28 3.548944e-02 6.725752e-02 2.430446e-02 7.983597e-02 9.020518e-02 1.709516e-01 6.177580e-02 2.029228e-01 < Total dipole moment: 29 3.965608e-02 5.523000e-02 5.264865e-03 6.819587e-02 1.007957e-01 1.403807e-01 1.338195e-02 1.733366e-01 < Total dipole moment: 30 8.151440e-03 1.908041e-02 -1.697572e-04 2.074938e-02 2.071890e-02 4.849757e-02 -4.314799e-04 5.273967e-02 < Total dipole moment: 31 -6.886446e-02 -3.267630e-02 -8.107506e-03 7.665368e-02 -1.750360e-01 -8.305489e-02 -2.060723e-02 1.948342e-01 < Total dipole moment: 32 -2.993043e-02 -5.470745e-03 -2.326795e-02 3.830349e-02 -7.607557e-02 -1.390525e-02 -5.914124e-02 9.735777e-02 < Total dipole moment: 33 -1.368656e-02 -2.122919e-02 -1.105117e-02 2.757044e-02 -3.478778e-02 -5.395924e-02 -2.808927e-02 7.007708e-02 < Total dipole moment: 34 -2.259180e-02 -1.300630e-02 -1.063963e-02 2.815590e-02 -5.742264e-02 -3.305872e-02 -2.704324e-02 7.156518e-02 < Total dipole moment: 35 -2.375625e-02 -1.591389e-02 -7.707714e-03 2.961453e-02 -6.038237e-02 -4.044909e-02 -1.959106e-02 7.527263e-02 < Total dipole moment: 36 -8.078246e-02 -6.332925e-02 -5.641815e-02 1.171299e-01 -2.053286e-01 -1.609669e-01 -1.434007e-01 2.977145e-01 < Total dipole moment: 37 -3.971227e-02 -5.099888e-02 -5.460579e-02 8.461526e-02 -1.009385e-01 -1.296263e-01 -1.387941e-01 2.150706e-01 < Total dipole moment: 38 -2.204619e-02 -1.947583e-01 7.020929e-04 1.960033e-01 -5.603584e-02 -4.950262e-01 1.784543e-03 4.981909e-01 < Total dipole moment: 39 1.356512e-01 1.282651e-01 2.846399e-02 1.888475e-01 3.447910e-01 3.260175e-01 7.234826e-02 4.800026e-01 < Total dipole moment: 40 6.054991e-02 -2.438796e-02 -6.974024e-03 6.564831e-02 1.539025e-01 -6.198803e-02 -1.772620e-02 1.668614e-01 < Total dipole moment: 41 -1.173231e-03 -3.529062e-02 -1.083483e-02 3.693504e-02 -2.982058e-03 -8.969982e-02 -2.753939e-02 9.387954e-02 < Total dipole moment: 42 -1.333850e-03 -2.703712e-02 -1.076050e-02 2.913029e-02 -3.390310e-03 -6.872153e-02 -2.735047e-02 7.404182e-02 < Total dipole moment: 43 -1.152054e-01 -8.558150e-02 -5.647695e-02 1.542275e-01 -2.928229e-01 -2.175265e-01 -1.435501e-01 3.920072e-01 < Total dipole moment: 44 -9.481779e-02 -7.690645e-02 -6.751909e-02 1.395129e-01 -2.410028e-01 -1.954767e-01 -1.716164e-01 3.546064e-01 < Total dipole moment: 45 -7.302245e-02 -2.177571e-01 -1.062354e-02 2.299201e-01 -1.856046e-01 -5.534833e-01 -2.700234e-02 5.843988e-01 < Total dipole moment: 46 8.242423e-02 9.971674e-02 1.686426e-02 1.304668e-01 2.095015e-01 2.534547e-01 4.286469e-02 3.316136e-01 < Total dipole moment: 47 -7.841085e-02 -6.842380e-02 -3.638666e-02 1.102455e-01 -1.993005e-01 -1.739160e-01 -9.248569e-02 2.802161e-01 < Total dipole moment: 48 7.877803e-03 -5.058633e-02 -1.871814e-02 5.451060e-02 2.002338e-02 -1.285776e-01 -4.757677e-02 1.385521e-01 < Total dipole moment: 49 -5.484688e-02 -5.066612e-02 -2.310483e-02 7.816054e-02 -1.394069e-01 -1.287805e-01 -5.872662e-02 1.986643e-01 > Total dipole moment: 0 6.571679e+00 -1.642990e-01 -1.820391e-02 6.573758e+00 1.670355e+01 -4.176066e-01 -4.626973e-02 1.670883e+01 > Total dipole moment: 1 6.571681e+00 -1.642990e-01 -1.820390e-02 6.573760e+00 1.670355e+01 -4.176066e-01 -4.626971e-02 1.670883e+01 > Total dipole moment: 2 6.572469e+00 -1.643022e-01 -1.819898e-02 6.574548e+00 1.670555e+01 -4.176146e-01 -4.625721e-02 1.671084e+01 > Total dipole moment: 3 6.572216e+00 -1.643122e-01 -1.820741e-02 6.574295e+00 1.670491e+01 -4.176400e-01 -4.627863e-02 1.671019e+01 > Total dipole moment: 4 7.505072e+00 -1.679808e-01 -1.233031e-02 7.506961e+00 1.907599e+01 -4.269646e-01 -3.134052e-02 1.908080e+01 > Total dipole moment: 5 7.674483e+00 -1.965433e-01 -2.740134e-02 7.677049e+00 1.950660e+01 -4.995634e-01 -6.964727e-02 1.951312e+01 > Total dipole moment: 6 7.670982e+00 -2.011118e-01 -2.055975e-02 7.673646e+00 1.949770e+01 -5.111754e-01 -5.225767e-02 1.950447e+01 > Total dipole moment: 7 6.572199e+00 -1.643193e-01 -1.820316e-02 6.574278e+00 1.670487e+01 -4.176582e-01 -4.626783e-02 1.671015e+01 > Total dipole moment: 8 6.581950e+00 -1.646552e-01 -1.816443e-02 6.584034e+00 1.672965e+01 -4.185120e-01 -4.616939e-02 1.673495e+01 > Total dipole moment: 9 6.567621e+00 -1.675869e-01 -1.845692e-02 6.569785e+00 1.669323e+01 -4.259635e-01 -4.691281e-02 1.669873e+01 > Total dipole moment: 10 6.573643e+00 -1.643592e-01 -1.822133e-02 6.575722e+00 1.670854e+01 -4.177596e-01 -4.631402e-02 1.671382e+01 > Total dipole moment: 11 6.573916e+00 -1.643677e-01 -1.820638e-02 6.575996e+00 1.670923e+01 -4.177810e-01 -4.627601e-02 1.671452e+01 > Total dipole moment: 12 6.543739e+00 -1.714692e-01 -1.937583e-02 6.546014e+00 1.663253e+01 -4.358312e-01 -4.924847e-02 1.663831e+01 > Total dipole moment: 13 6.480380e+00 -5.513851e-01 -4.232325e-02 6.503932e+00 1.647149e+01 -1.401482e+00 -1.075750e-01 1.653135e+01 > Total dipole moment: 14 6.571728e+00 -1.655536e-01 -1.828249e-02 6.573838e+00 1.670367e+01 -4.207954e-01 -4.646947e-02 1.670903e+01 > Total dipole moment: 15 6.573387e+00 -1.666791e-01 -1.851442e-02 6.575526e+00 1.670789e+01 -4.236560e-01 -4.705897e-02 1.671332e+01 > Total dipole moment: 16 6.609297e+00 -2.422390e-01 -1.651081e-02 6.613755e+00 1.679916e+01 -6.157103e-01 -4.196629e-02 1.681049e+01 > Total dipole moment: 17 6.696944e+00 -4.548369e-01 -1.199669e-02 6.712383e+00 1.702194e+01 -1.156080e+00 -3.049256e-02 1.706118e+01 > Total dipole moment: 18 6.576493e+00 -1.502955e-01 -1.810114e-02 6.578235e+00 1.671578e+01 -3.820132e-01 -4.600853e-02 1.672021e+01 > Total dipole moment: 19 6.609958e+00 -2.571168e-01 -1.625094e-02 6.614977e+00 1.680084e+01 -6.535259e-01 -4.130577e-02 1.681360e+01 > Total dipole moment: 20 6.539386e+00 -5.187009e-02 -1.999442e-02 6.539622e+00 1.662146e+01 -1.318406e-01 -5.082076e-02 1.662206e+01 > Total dipole moment: 21 6.445403e+00 1.128998e-01 -2.437233e-02 6.446437e+00 1.638258e+01 2.869627e-01 -6.194829e-02 1.638521e+01 > Total dipole moment: 22 6.369719e+00 -2.167993e-01 -2.848550e-02 6.373471e+00 1.619021e+01 -5.510491e-01 -7.240293e-02 1.619975e+01 > Total dipole moment: 23 6.326125e+00 -6.781911e-01 -1.096229e-02 6.362383e+00 1.607941e+01 -1.723790e+00 -2.786336e-02 1.617157e+01 > Total dipole moment: 24 6.566750e+00 -1.647946e-01 -1.854146e-02 6.568844e+00 1.669102e+01 -4.188661e-01 -4.712770e-02 1.669634e+01 > Total dipole moment: 25 6.232654e+00 7.768089e-01 -1.723480e-02 6.280900e+00 1.584183e+01 1.974452e+00 -4.380650e-02 1.596446e+01 > Total dipole moment: 26 6.107892e+00 -2.243426e-01 -3.613499e-02 6.112117e+00 1.552472e+01 -5.702220e-01 -9.184599e-02 1.553546e+01 > Total dipole moment: 27 6.484522e+00 -2.010475e-01 -2.075325e-02 6.487671e+00 1.648201e+01 -5.110118e-01 -5.274950e-02 1.649002e+01 > Total dipole moment: 28 6.506340e+00 -1.921767e-01 -1.890201e-02 6.509205e+00 1.653747e+01 -4.884647e-01 -4.804412e-02 1.654475e+01 > Total dipole moment: 29 6.563074e+00 -1.681706e-01 -1.843741e-02 6.565254e+00 1.668167e+01 -4.274472e-01 -4.686323e-02 1.668722e+01 > Total dipole moment: 30 6.566970e+00 -1.661433e-01 -1.833645e-02 6.569097e+00 1.669158e+01 -4.222942e-01 -4.660662e-02 1.669698e+01 > Total dipole moment: 31 5.537878e+00 -5.458397e-01 -4.432268e-02 5.564890e+00 1.407588e+01 -1.387386e+00 -1.126570e-01 1.414454e+01 > Total dipole moment: 32 5.872258e+00 -6.352252e-01 -9.538505e-03 5.906523e+00 1.492579e+01 -1.614582e+00 -2.424447e-02 1.501289e+01 > Total dipole moment: 33 5.714077e+00 7.583121e-01 -1.578821e-02 5.764196e+00 1.452374e+01 1.927438e+00 -4.012964e-02 1.465113e+01 > Total dipole moment: 34 5.217488e+00 -6.291387e-01 -4.713559e-02 5.255494e+00 1.326153e+01 -1.599111e+00 -1.198068e-01 1.335814e+01 > Total dipole moment: 35 5.225038e+00 -6.294587e-01 -4.689871e-02 5.263026e+00 1.328072e+01 -1.599925e+00 -1.192046e-01 1.337728e+01 > Total dipole moment: 36 5.609763e+00 -6.634252e-01 -7.341163e-03 5.648861e+00 1.425860e+01 -1.686259e+00 -1.865938e-02 1.435797e+01 > Total dipole moment: 37 5.617193e+00 -6.658214e-01 -6.315412e-03 5.656519e+00 1.427748e+01 -1.692349e+00 -1.605218e-02 1.437744e+01 > Total dipole moment: 38 5.465671e+00 8.626484e-01 -1.314299e-02 5.533344e+00 1.389235e+01 2.192634e+00 -3.340615e-02 1.406436e+01 > Total dipole moment: 39 5.474486e+00 8.629201e-01 -1.291157e-02 5.542093e+00 1.391476e+01 2.193325e+00 -3.281795e-02 1.408660e+01 > Total dipole moment: 40 5.923012e+00 -5.806144e-01 -4.412985e-02 5.951565e+00 1.505480e+01 -1.475775e+00 -1.121669e-01 1.512737e+01 > Total dipole moment: 41 6.229129e+00 -6.575624e-01 -7.636869e-03 6.263744e+00 1.583287e+01 -1.671357e+00 -1.941099e-02 1.592085e+01 > Total dipole moment: 42 6.094982e+00 7.480636e-01 -1.476691e-02 6.140735e+00 1.549190e+01 1.901388e+00 -3.753376e-02 1.560819e+01 > Total dipole moment: 43 7.145063e+00 -1.629775e-01 -9.409633e-03 7.146928e+00 1.816094e+01 -4.142475e-01 -2.391691e-02 1.816568e+01 > Total dipole moment: 44 7.305653e+00 -1.824427e-01 -2.438303e-02 7.307971e+00 1.856912e+01 -4.637232e-01 -6.197550e-02 1.857501e+01 > Total dipole moment: 45 7.307916e+00 -1.881562e-01 -1.585451e-02 7.310355e+00 1.857487e+01 -4.782454e-01 -4.029816e-02 1.858107e+01 > Total dipole moment: 46 5.173304e+00 -3.321095e-01 -6.090882e-02 5.184311e+00 1.314923e+01 -8.441384e-01 -1.548148e-01 1.317721e+01 > Total dipole moment: 47 5.572108e+00 -6.367658e-01 -4.728148e-02 5.608574e+00 1.416289e+01 -1.618498e+00 -1.201776e-01 1.425557e+01 > Total dipole moment: 48 5.962977e+00 -6.760407e-01 -7.148211e-03 6.001181e+00 1.515638e+01 -1.718325e+00 -1.816894e-02 1.525348e+01 > Total dipole moment: 49 5.821457e+00 8.498819e-01 -1.346494e-02 5.883183e+00 1.479667e+01 2.160185e+00 -3.422448e-02 1.495356e+01 < Electronic dipole moment: 0 1.013076e-02 -2.136458e-02 5.101794e-04 2.365032e-02 2.574983e-02 -5.430335e-02 1.296747e-03 6.011314e-02 < Electronic dipole moment: 1 2.869706e-03 -7.058215e-02 -2.397983e-03 7.068116e-02 7.294066e-03 -1.794020e-01 -6.095066e-03 1.796536e-01 < Electronic dipole moment: 2 -1.123331e-02 -2.713810e-02 -2.148658e-02 3.639143e-02 -2.855222e-02 -6.897817e-02 -5.461344e-02 9.249781e-02 < Electronic dipole moment: 3 -6.370706e-02 -4.014099e-02 -2.615867e-02 7.971301e-02 -1.619272e-01 -1.020282e-01 -6.648872e-02 2.026103e-01 < Electronic dipole moment: 4 1.319606e-01 9.649762e-02 3.772459e-02 1.677753e-01 3.354105e-01 2.452725e-01 9.588635e-02 4.264423e-01 < Electronic dipole moment: 5 8.903093e-02 5.174764e-02 2.334368e-02 1.055900e-01 2.262941e-01 1.315294e-01 5.933374e-02 2.683831e-01 < Electronic dipole moment: 6 4.347429e-02 4.101847e-02 1.987551e-02 6.298860e-02 1.105006e-01 1.042586e-01 5.051851e-02 1.601011e-01 < Electronic dipole moment: 7 8.906536e-03 -1.013955e-01 4.517297e-03 1.018861e-01 2.263816e-02 -2.577216e-01 1.148182e-02 2.589686e-01 < Electronic dipole moment: 8 -7.436972e-02 -5.438081e-02 -4.039408e-02 1.005973e-01 -1.890290e-01 -1.382223e-01 -1.026715e-01 2.556928e-01 < Electronic dipole moment: 9 4.640790e-02 -4.832301e-03 9.263631e-03 4.756952e-02 1.179571e-01 -1.228249e-02 2.354581e-02 1.209097e-01 < Electronic dipole moment: 10 -7.986053e-03 -2.040629e-02 8.449776e-03 2.348600e-02 -2.029853e-02 -5.186762e-02 2.147719e-02 5.969548e-02 < Electronic dipole moment: 11 -1.837448e-02 -9.011811e-02 -5.756650e-03 9.215224e-02 -4.670328e-02 -2.290574e-01 -1.463195e-02 2.342277e-01 < Electronic dipole moment: 12 5.120230e-03 -7.243188e-02 -3.676667e-03 7.270565e-02 1.301433e-02 -1.841035e-01 -9.345157e-03 1.847994e-01 < Electronic dipole moment: 13 4.557069e-02 -9.754273e-03 1.201770e-02 4.812753e-02 1.158292e-01 -2.479289e-02 3.054596e-02 1.223280e-01 < Electronic dipole moment: 14 7.276243e-02 3.058795e-02 2.252308e-02 8.208095e-02 1.849437e-01 7.774683e-02 5.724797e-02 2.086290e-01 < Electronic dipole moment: 15 7.470712e-02 1.949741e-02 2.125931e-02 8.008284e-02 1.898866e-01 4.955748e-02 5.403578e-02 2.035503e-01 < Electronic dipole moment: 16 -3.648722e-02 -4.334761e-02 -4.103097e-02 6.995622e-02 -9.274128e-02 -1.101786e-01 -1.042903e-01 1.778110e-01 < Electronic dipole moment: 17 -2.904778e-02 -1.739819e-01 6.972859e-03 1.765279e-01 -7.383210e-02 -4.422179e-01 1.772324e-02 4.486891e-01 < Electronic dipole moment: 18 1.241067e-01 1.237311e-01 3.546109e-02 1.787998e-01 3.154479e-01 3.144932e-01 9.013312e-02 4.544637e-01 < Electronic dipole moment: 19 5.860464e-02 -1.473557e-02 3.437432e-03 6.052649e-02 1.489582e-01 -3.745410e-02 8.737083e-03 1.538430e-01 < Electronic dipole moment: 20 -3.987248e-03 -1.625041e-02 -1.484296e-03 1.679813e-02 -1.013458e-02 -4.130442e-02 -3.772704e-03 4.269658e-02 < Electronic dipole moment: 21 -1.774311e-02 -3.977928e-02 -8.301181e-03 4.434094e-02 -4.509849e-02 -1.011089e-01 -2.109950e-02 1.127034e-01 < Electronic dipole moment: 22 -1.092676e-01 -5.732396e-02 -2.224296e-02 1.253802e-01 -2.777305e-01 -1.457030e-01 -5.653599e-02 3.186847e-01 < Electronic dipole moment: 23 -5.264461e-02 -2.442751e-02 -3.669197e-02 6.866192e-02 -1.338093e-01 -6.208856e-02 -9.326172e-02 1.745212e-01 < Electronic dipole moment: 24 -5.835220e-02 -4.818075e-02 -2.261236e-02 7.897900e-02 -1.483165e-01 -1.224633e-01 -5.747490e-02 2.007446e-01 < Electronic dipole moment: 25 -4.819660e-02 -1.252342e-01 4.774627e-03 1.342733e-01 -1.225036e-01 -3.183137e-01 1.213589e-02 3.412887e-01 < Electronic dipole moment: 26 -3.313023e-02 -5.594636e-02 -2.422579e-02 6.938656e-02 -8.420865e-02 -1.422015e-01 -6.157582e-02 1.763631e-01 < Electronic dipole moment: 27 -2.411454e-02 -1.331388e-01 3.091163e-03 1.353403e-01 -6.129306e-02 -3.384051e-01 7.856954e-03 3.440009e-01 < Electronic dipole moment: 28 6.317300e-02 7.858511e-02 3.844533e-02 1.079096e-01 1.605698e-01 1.997435e-01 9.771829e-02 2.742790e-01 < Electronic dipole moment: 29 6.733964e-02 6.655759e-02 1.940573e-02 9.664948e-02 1.711603e-01 1.691726e-01 4.932445e-02 2.456585e-01 < Electronic dipole moment: 30 3.583500e-02 3.040800e-02 1.397110e-02 4.903045e-02 9.108350e-02 7.728943e-02 3.551101e-02 1.246230e-01 < Electronic dipole moment: 31 -4.118090e-02 -2.134871e-02 6.033356e-03 4.677644e-02 -1.046714e-01 -5.426303e-02 1.533526e-02 1.188939e-01 < Electronic dipole moment: 32 -2.246869e-03 5.856843e-03 -9.127087e-03 1.107496e-02 -5.710972e-03 1.488661e-02 -2.319875e-02 2.814975e-02 < Electronic dipole moment: 33 1.399700e-02 -9.901607e-03 3.089696e-03 1.742136e-02 3.557682e-02 -2.516738e-02 7.853226e-03 4.428070e-02 < Electronic dipole moment: 34 5.091760e-03 -1.678710e-03 3.501236e-03 6.403338e-03 1.294197e-02 -4.266856e-03 8.899257e-03 1.627567e-02 < Electronic dipole moment: 35 3.927312e-03 -4.586305e-03 6.433148e-03 8.822889e-03 9.982233e-03 -1.165723e-02 1.635144e-02 2.242555e-02 < Electronic dipole moment: 36 -5.309890e-02 -5.200166e-02 -4.227729e-02 8.550459e-02 -1.349640e-01 -1.321751e-01 -1.074582e-01 2.173310e-01 < Electronic dipole moment: 37 -1.202871e-02 -3.967129e-02 -4.046492e-02 5.793023e-02 -3.057393e-02 -1.008344e-01 -1.028516e-01 1.472440e-01 < Electronic dipole moment: 38 5.637368e-03 -1.834307e-01 1.484295e-02 1.841166e-01 1.432876e-02 -4.662344e-01 3.772704e-02 4.679777e-01 < Electronic dipole moment: 39 1.633347e-01 1.395927e-01 4.260485e-02 2.190423e-01 4.151556e-01 3.548094e-01 1.082907e-01 5.567502e-01 < Electronic dipole moment: 40 8.823347e-02 -1.306038e-02 7.166838e-03 8.948230e-02 2.242671e-01 -3.319617e-02 1.821629e-02 2.274414e-01 < Electronic dipole moment: 41 2.651033e-02 -2.396303e-02 3.306035e-03 3.588808e-02 6.738255e-02 -6.090795e-02 8.403104e-03 9.121841e-02 < Electronic dipole moment: 42 2.634971e-02 -1.570954e-02 3.380360e-03 3.086298e-02 6.697429e-02 -3.992967e-02 8.592021e-03 7.844589e-02 < Electronic dipole moment: 43 -8.752182e-02 -7.425391e-02 -4.233609e-02 1.223358e-01 -2.224583e-01 -1.887346e-01 -1.076076e-01 3.109467e-01 < Electronic dipole moment: 44 -6.713423e-02 -6.557887e-02 -5.337823e-02 1.079668e-01 -1.706382e-01 -1.666849e-01 -1.356740e-01 2.744243e-01 < Electronic dipole moment: 45 -4.533889e-02 -2.064295e-01 3.517326e-03 2.113791e-01 -1.152400e-01 -5.246915e-01 8.940152e-03 5.372721e-01 < Electronic dipole moment: 46 1.101078e-01 1.110443e-01 3.100512e-02 1.594236e-01 2.798661e-01 2.822466e-01 7.880718e-02 4.052145e-01 < Electronic dipole moment: 47 -5.072729e-02 -5.709621e-02 -2.224580e-02 7.954943e-02 -1.289359e-01 -1.451241e-01 -5.654320e-02 2.021945e-01 < Electronic dipole moment: 48 3.556136e-02 -3.925874e-02 -4.577276e-03 5.316776e-02 9.038798e-02 -9.978578e-02 -1.163428e-02 1.351390e-01 < Electronic dipole moment: 49 -2.716332e-02 -3.933854e-02 -8.963964e-03 4.863866e-02 -6.904229e-02 -9.998860e-02 -2.278413e-02 1.236272e-01 > Electronic dipole moment: 0 6.599549e+00 -1.529470e-01 -4.060994e-03 6.601322e+00 1.677438e+01 -3.887525e-01 -1.032202e-02 1.677889e+01 > Electronic dipole moment: 1 6.599550e+00 -1.529470e-01 -4.060985e-03 6.601324e+00 1.677439e+01 -3.887525e-01 -1.032200e-02 1.677889e+01 > Electronic dipole moment: 2 6.600339e+00 -1.529501e-01 -4.056068e-03 6.602112e+00 1.677639e+01 -3.887605e-01 -1.030950e-02 1.678090e+01 > Electronic dipole moment: 3 6.600085e+00 -1.529601e-01 -4.064495e-03 6.601859e+00 1.677575e+01 -3.887859e-01 -1.033092e-02 1.678026e+01 > Electronic dipole moment: 4 7.532941e+00 -1.566287e-01 1.812609e-03 7.534569e+00 1.914683e+01 -3.981105e-01 4.607194e-03 1.915097e+01 > Electronic dipole moment: 5 7.702353e+00 -1.851912e-01 -1.325842e-02 7.704590e+00 1.957743e+01 -4.707093e-01 -3.369956e-02 1.958312e+01 > Electronic dipole moment: 6 7.698852e+00 -1.897597e-01 -6.416831e-03 7.701192e+00 1.956853e+01 -4.823213e-01 -1.630996e-02 1.957448e+01 > Electronic dipole moment: 7 6.600069e+00 -1.529673e-01 -4.060248e-03 6.601842e+00 1.677570e+01 -3.888041e-01 -1.032012e-02 1.678021e+01 > Electronic dipole moment: 8 6.609819e+00 -1.533032e-01 -4.021518e-03 6.611598e+00 1.680049e+01 -3.896579e-01 -1.022168e-02 1.680501e+01 > Electronic dipole moment: 9 6.595490e+00 -1.562348e-01 -4.314002e-03 6.597342e+00 1.676407e+01 -3.971094e-01 -1.096510e-02 1.676877e+01 > Electronic dipole moment: 10 6.601512e+00 -1.530072e-01 -4.078418e-03 6.603286e+00 1.677937e+01 -3.889055e-01 -1.036631e-02 1.678388e+01 > Electronic dipole moment: 11 6.601785e+00 -1.530156e-01 -4.063466e-03 6.603559e+00 1.678007e+01 -3.889269e-01 -1.032830e-02 1.678458e+01 > Electronic dipole moment: 12 6.571608e+00 -1.601171e-01 -5.232918e-03 6.573561e+00 1.670337e+01 -4.069771e-01 -1.330075e-02 1.670833e+01 > Electronic dipole moment: 13 6.508249e+00 -5.400331e-01 -2.818033e-02 6.530676e+00 1.654232e+01 -1.372627e+00 -7.162727e-02 1.659933e+01 > Electronic dipole moment: 14 6.599597e+00 -1.542016e-01 -4.139579e-03 6.601400e+00 1.677451e+01 -3.919413e-01 -1.052176e-02 1.677909e+01 > Electronic dipole moment: 15 6.601257e+00 -1.553270e-01 -4.371505e-03 6.603085e+00 1.677872e+01 -3.948019e-01 -1.111126e-02 1.678337e+01 > Electronic dipole moment: 16 6.637166e+00 -2.308869e-01 -2.367890e-03 6.641181e+00 1.687000e+01 -5.868562e-01 -6.018578e-03 1.688020e+01 > Electronic dipole moment: 17 6.724814e+00 -4.434848e-01 2.146221e-03 6.739422e+00 1.709278e+01 -1.127226e+00 5.455150e-03 1.712990e+01 > Electronic dipole moment: 18 6.604362e+00 -1.389435e-01 -3.958228e-03 6.605825e+00 1.678662e+01 -3.531591e-01 -1.006081e-02 1.679033e+01 > Electronic dipole moment: 19 6.637828e+00 -2.457647e-01 -2.108022e-03 6.642376e+00 1.687168e+01 -6.246718e-01 -5.358060e-03 1.688324e+01 > Electronic dipole moment: 20 6.567255e+00 -4.051801e-02 -5.851507e-03 6.567383e+00 1.669230e+01 -1.029865e-01 -1.487305e-02 1.669262e+01 > Electronic dipole moment: 21 6.473272e+00 1.242519e-01 -1.022941e-02 6.474472e+00 1.645342e+01 3.158168e-01 -2.600058e-02 1.645647e+01 > Electronic dipole moment: 22 6.397588e+00 -2.054473e-01 -1.434259e-02 6.400902e+00 1.626105e+01 -5.221949e-01 -3.645522e-02 1.626947e+01 > Electronic dipole moment: 23 6.353994e+00 -6.668390e-01 3.180628e-03 6.388891e+00 1.615025e+01 -1.694936e+00 8.084351e-03 1.623894e+01 > Electronic dipole moment: 24 6.594620e+00 -1.534425e-01 -4.398546e-03 6.596406e+00 1.676185e+01 -3.900120e-01 -1.117999e-02 1.676640e+01 > Electronic dipole moment: 25 6.260523e+00 7.881610e-01 -3.091886e-03 6.309941e+00 1.591267e+01 2.003306e+00 -7.858791e-03 1.603827e+01 > Electronic dipole moment: 26 6.135761e+00 -2.129905e-01 -2.199207e-02 6.139496e+00 1.559555e+01 -5.413679e-01 -5.589828e-02 1.560505e+01 > Electronic dipole moment: 27 6.512391e+00 -1.896954e-01 -6.610330e-03 6.515157e+00 1.655285e+01 -4.821577e-01 -1.680179e-02 1.655988e+01 > Electronic dipole moment: 28 6.534209e+00 -1.808247e-01 -4.759091e-03 6.536712e+00 1.660831e+01 -4.596105e-01 -1.209641e-02 1.661467e+01 > Electronic dipole moment: 29 6.590944e+00 -1.568186e-01 -4.294495e-03 6.592810e+00 1.675251e+01 -3.985931e-01 -1.091552e-02 1.675726e+01 > Electronic dipole moment: 30 6.594839e+00 -1.547912e-01 -4.193536e-03 6.596657e+00 1.676241e+01 -3.934401e-01 -1.065891e-02 1.676703e+01 > Electronic dipole moment: 31 5.565747e+00 -5.344876e-01 -3.017976e-02 5.591434e+00 1.414672e+01 -1.358532e+00 -7.670931e-02 1.421201e+01 > Electronic dipole moment: 32 5.900127e+00 -6.238732e-01 4.604410e-03 5.933021e+00 1.499663e+01 -1.585728e+00 1.170325e-02 1.508024e+01 > Electronic dipole moment: 33 5.741946e+00 7.696642e-01 -1.645295e-03 5.793301e+00 1.459457e+01 1.956292e+00 -4.181923e-03 1.472510e+01 > Electronic dipole moment: 34 5.245357e+00 -6.177866e-01 -3.299268e-02 5.281716e+00 1.333237e+01 -1.570257e+00 -8.385904e-02 1.342479e+01 > Electronic dipole moment: 35 5.252907e+00 -6.181066e-01 -3.275579e-02 5.289250e+00 1.335156e+01 -1.571071e+00 -8.325693e-02 1.344393e+01 > Electronic dipole moment: 36 5.637632e+00 -6.520731e-01 6.801753e-03 5.675222e+00 1.432943e+01 -1.657405e+00 1.728833e-02 1.442498e+01 > Electronic dipole moment: 37 5.645062e+00 -6.544693e-01 7.827503e-03 5.682879e+00 1.434832e+01 -1.663495e+00 1.989553e-02 1.444444e+01 > Electronic dipole moment: 38 5.493540e+00 8.740005e-01 9.999254e-04 5.562631e+00 1.396319e+01 2.221488e+00 2.541557e-03 1.413880e+01 > Electronic dipole moment: 39 5.502356e+00 8.742722e-01 1.231344e-03 5.571380e+00 1.398560e+01 2.222179e+00 3.129764e-03 1.416104e+01 > Electronic dipole moment: 40 5.950881e+00 -5.692623e-01 -2.998693e-02 5.978122e+00 1.512563e+01 -1.446921e+00 -7.621920e-02 1.519487e+01 > Electronic dipole moment: 41 6.256998e+00 -6.462104e-01 6.506046e-03 6.290283e+00 1.590371e+01 -1.642503e+00 1.653672e-02 1.598831e+01 > Electronic dipole moment: 42 6.122851e+00 7.594156e-01 -6.239981e-04 6.169767e+00 1.556274e+01 1.930242e+00 -1.586045e-03 1.568199e+01 > Electronic dipole moment: 43 7.172933e+00 -1.516254e-01 4.733283e-03 7.174537e+00 1.823178e+01 -3.853934e-01 1.203081e-02 1.823586e+01 > Electronic dipole moment: 44 7.333522e+00 -1.710906e-01 -1.024012e-02 7.335525e+00 1.863996e+01 -4.348691e-01 -2.602779e-02 1.864505e+01 > Electronic dipole moment: 45 7.335786e+00 -1.768041e-01 -1.711598e-03 7.337916e+00 1.864571e+01 -4.493913e-01 -4.350450e-03 1.865113e+01 > Electronic dipole moment: 46 5.201173e+00 -3.207575e-01 -4.676590e-02 5.211264e+00 1.322007e+01 -8.152843e-01 -1.188671e-01 1.324571e+01 > Electronic dipole moment: 47 5.599978e+00 -6.254137e-01 -3.313857e-02 5.634890e+00 1.423373e+01 -1.589643e+00 -8.422985e-02 1.432247e+01 > Electronic dipole moment: 48 5.990846e+00 -6.646887e-01 6.994705e-03 6.027611e+00 1.522721e+01 -1.689470e+00 1.777877e-02 1.532066e+01 > Electronic dipole moment: 49 5.849327e+00 8.612340e-01 6.779725e-04 5.912389e+00 1.486751e+01 2.189039e+00 1.723234e-03 1.502780e+01 < Transition dipole moment: 0 -> 1 -1.118801e-01 -1.561396e-01 -2.572400e-02 1.938000e-01 -2.843708e-01 -3.968674e-01 -6.538389e-02 4.925906e-01 < Transition dipole moment: 0 -> 2 3.499928e-02 6.456249e-02 1.359875e+00 1.361857e+00 8.895931e-02 1.641015e-01 3.456458e+00 3.461495e+00 < Transition dipole moment: 0 -> 3 1.620469e-01 1.345283e+00 -7.363024e-02 1.357007e+00 4.118823e-01 3.419370e+00 -1.871494e-01 3.449169e+00 < Transition dipole moment: 0 -> 4 -1.745811e-03 -9.046622e-02 -1.316832e-01 1.597737e-01 -4.437410e-03 -2.299422e-01 -3.347053e-01 4.061043e-01 < Transition dipole moment: 0 -> 5 -2.059816e-02 -1.359122e-02 -1.974154e-02 3.160275e-02 -5.235531e-02 -3.454545e-02 -5.017800e-02 8.032620e-02 < Transition dipole moment: 0 -> 6 -2.348923e-03 2.309156e-03 1.808616e-02 1.838365e-02 -5.970367e-03 5.869290e-03 4.597044e-02 4.672660e-02 < Transition dipole moment: 0 -> 7 -6.270550e-02 -5.347479e-03 1.589116e-01 1.709194e-01 -1.593815e-01 -1.359194e-02 4.039130e-01 4.344340e-01 < Transition dipole moment: 0 -> 8 -1.548309e+00 2.493702e-01 5.130615e-02 1.569102e+00 -3.935411e+00 6.338359e-01 1.304073e-01 3.988259e+00 < Transition dipole moment: 0 -> 9 5.792840e-02 2.825594e-02 6.839973e-01 6.870272e-01 1.472393e-01 7.181945e-02 1.738548e+00 1.746249e+00 < Transition dipole moment: 0 -> 10 -1.559247e-01 -6.352230e-01 2.342925e-02 6.544996e-01 -3.963211e-01 -1.614576e+00 5.955122e-02 1.663572e+00 < Transition dipole moment: 0 -> 11 4.369977e-02 1.173712e-01 -2.539828e-02 1.277918e-01 1.110737e-01 2.983279e-01 -6.455601e-02 3.248144e-01 < Transition dipole moment: 0 -> 12 -1.834986e-02 -1.987798e-02 -2.396847e-01 2.412065e-01 -4.664069e-02 -5.052480e-02 -6.092178e-01 6.130860e-01 < Transition dipole moment: 0 -> 13 1.227423e-03 3.438613e-03 -3.686350e-02 3.704387e-02 3.119799e-03 8.740085e-03 -9.369769e-02 9.415614e-02 < Transition dipole moment: 0 -> 14 -4.024471e-03 7.643453e-03 -4.160009e-03 9.587722e-03 -1.022919e-02 1.942772e-02 -1.057369e-02 2.436956e-02 < Transition dipole moment: 0 -> 15 -2.383985e-03 -1.768426e-03 2.177829e-03 3.681529e-03 -6.059486e-03 -4.494892e-03 5.535491e-03 9.357515e-03 < Transition dipole moment: 0 -> 16 7.446030e-03 -3.663412e-02 -6.123668e-01 6.135068e-01 1.892592e-02 -9.311466e-02 -1.556481e+00 1.559379e+00 < Transition dipole moment: 0 -> 17 -4.666991e-03 -6.666697e-01 4.861225e-02 6.684560e-01 -1.186231e-02 -1.694506e+00 1.235600e-01 1.699046e+00 < Transition dipole moment: 0 -> 18 4.204044e-03 6.230644e-02 1.746173e-02 6.484349e-02 1.068562e-02 1.583672e-01 4.438330e-02 1.648157e-01 < Transition dipole moment: 0 -> 19 -2.320036e-03 -2.435415e-02 -2.688765e-02 3.635179e-02 -5.896945e-03 -6.190209e-02 -6.834160e-02 9.239706e-02 < Transition dipole moment: 0 -> 20 -1.307965e-02 1.722642e-02 -1.333458e-02 2.540941e-02 -3.324517e-02 4.378521e-02 -3.389313e-02 6.458429e-02 < Transition dipole moment: 0 -> 21 4.028411e-01 6.173339e-02 1.869835e-02 4.079725e-01 1.023920e+00 1.569106e-01 4.752646e-02 1.036963e+00 < Transition dipole moment: 0 -> 22 -8.600199e-03 -2.076043e-03 -4.296970e-03 9.835513e-03 -2.185953e-02 -5.276777e-03 -1.092181e-02 2.499939e-02 < Transition dipole moment: 0 -> 23 1.363759e-02 -1.117776e-03 2.588301e-04 1.368577e-02 3.466332e-02 -2.841104e-03 6.578806e-04 3.478577e-02 < Transition dipole moment: 0 -> 24 -2.476506e-03 5.413425e-03 1.716354e-02 1.816660e-02 -6.294652e-03 1.375956e-02 4.362537e-02 4.617490e-02 < Transition dipole moment: 0 -> 25 -1.105248e-03 1.532142e-02 -3.839394e-02 4.135289e-02 -2.809261e-03 3.894316e-02 -9.758768e-02 1.051086e-01 < Transition dipole moment: 0 -> 26 -1.992499e-03 6.151972e-04 2.598706e-03 3.331935e-03 -5.064427e-03 1.563676e-03 6.605253e-03 8.468936e-03 < Transition dipole moment: 0 -> 27 3.347173e-03 4.601544e-02 -1.489651e-01 1.559462e-01 8.507667e-03 1.169596e-01 -3.786315e-01 3.963758e-01 < Transition dipole moment: 0 -> 28 -1.924275e-02 8.936595e-02 7.431797e-01 7.487808e-01 -4.891020e-02 2.271456e-01 1.888975e+00 1.903211e+00 < Transition dipole moment: 0 -> 29 -9.484310e-02 6.245072e-01 -8.087426e-02 6.368242e-01 -2.410672e-01 1.587339e+00 -2.055619e-01 1.618646e+00 < Transition dipole moment: 0 -> 30 1.234615e-01 3.129739e-01 1.491411e-02 3.367756e-01 3.138080e-01 7.955004e-01 3.790791e-02 8.559984e-01 < Transition dipole moment: 0 -> 31 4.295496e-02 1.242162e-01 6.373268e-02 1.460707e-01 1.091806e-01 3.157262e-01 1.619923e-01 3.712748e-01 < Transition dipole moment: 0 -> 32 1.073401e-02 -3.104828e-03 1.969018e-02 2.263984e-02 2.728314e-02 -7.891686e-03 5.004746e-02 5.754474e-02 < Transition dipole moment: 0 -> 33 -5.047837e-03 -4.497866e-02 1.043248e-01 1.137199e-01 -1.283032e-02 -1.143244e-01 2.651672e-01 2.890472e-01 < Transition dipole moment: 0 -> 34 3.304446e-02 3.172204e-01 -1.388026e-01 3.478317e-01 8.399066e-02 8.062941e-01 -3.528012e-01 8.841002e-01 < Transition dipole moment: 0 -> 35 -1.493952e-02 -1.471527e-01 -2.666325e-01 3.049098e-01 -3.797248e-02 -3.740248e-01 -6.777124e-01 7.750036e-01 < Transition dipole moment: 0 -> 36 3.953309e-02 4.857131e-04 1.029679e-03 3.954948e-02 1.004831e-01 1.234560e-03 2.617185e-03 1.005248e-01 < Transition dipole moment: 0 -> 37 2.758925e-02 4.403276e-04 5.786379e-03 2.819295e-02 7.012489e-02 1.119201e-03 1.470751e-02 7.165936e-02 < Transition dipole moment: 0 -> 38 5.691333e-02 1.268334e-03 6.590088e-04 5.693128e-02 1.446593e-01 3.223784e-03 1.675034e-03 1.447049e-01 < Transition dipole moment: 0 -> 39 1.083145e+00 -2.032960e-02 -2.609793e-03 1.083339e+00 2.753080e+00 -5.167271e-02 -6.633434e-03 2.753573e+00 < Transition dipole moment: 0 -> 40 2.791807e-02 3.659556e-04 7.817093e-03 2.899413e-02 7.096068e-02 9.301665e-04 1.986907e-02 7.369574e-02 < Transition dipole moment: 0 -> 41 1.057348e-03 4.705854e-03 2.592465e-03 5.475758e-03 2.687511e-03 1.196109e-02 6.589391e-03 1.391799e-02 < Transition dipole moment: 0 -> 42 8.029644e-02 -5.650830e-03 3.345841e-04 8.049573e-02 2.040932e-01 -1.436298e-02 8.504281e-04 2.045998e-01 < Transition dipole moment: 0 -> 43 1.040213e+00 -1.199939e-02 2.954562e-03 1.040286e+00 2.643957e+00 -3.049942e-02 7.509748e-03 2.644144e+00 < Transition dipole moment: 0 -> 44 -3.748781e-02 -1.814168e-02 -2.384997e-01 2.421086e-01 -9.528452e-02 -4.611156e-02 -6.062058e-01 6.153787e-01 < Transition dipole moment: 0 -> 45 -1.547126e-01 -2.241037e-01 1.375738e-02 2.726678e-01 -3.932402e-01 -5.696150e-01 3.496779e-02 6.930525e-01 < Transition dipole moment: 0 -> 46 3.803772e-02 4.187032e-03 4.175900e-03 3.849464e-02 9.668226e-02 1.064238e-02 1.061408e-02 9.784364e-02 < Transition dipole moment: 0 -> 47 -7.926597e-01 3.567195e-02 4.912320e-03 7.934772e-01 -2.014740e+00 9.066908e-02 1.248587e-02 2.016818e+00 < Transition dipole moment: 0 -> 48 2.413417e-03 -4.424704e-03 -6.947222e-03 8.582918e-03 6.134296e-03 -1.124648e-02 -1.765808e-02 2.181561e-02 < Transition dipole moment: 0 -> 49 -1.109537e-03 5.030936e-03 -3.464002e-03 6.208116e-03 -2.820163e-03 1.278737e-02 -8.804616e-03 1.577946e-02 > Transition dipole moment: 0 -> 1 -1.440834e-03 2.005146e-05 -3.101888e-06 1.440977e-03 -3.662235e-03 5.096573e-05 -7.884213e-06 3.662598e-03 > Transition dipole moment: 0 -> 2 -3.340172e-02 4.210415e-04 -3.373226e-04 3.340608e-02 -8.489872e-02 1.070181e-03 -8.573886e-04 8.490980e-02 > Transition dipole moment: 0 -> 3 -1.076436e-02 -7.793970e-05 -3.228219e-03 1.123828e-02 -2.736028e-02 -1.981030e-04 -8.205317e-03 2.856486e-02 > Transition dipole moment: 0 -> 4 -1.152616e+00 1.631400e-02 -6.964453e-03 1.152752e+00 -2.929658e+00 4.146606e-02 -1.770188e-02 2.930005e+00 > Transition dipole moment: 0 -> 5 6.358452e-02 -8.156375e-02 -1.499012e-01 1.821153e-01 1.616158e-01 -2.073144e-01 -3.810108e-01 4.628911e-01 > Transition dipole moment: 0 -> 6 6.557191e-02 -1.566312e-01 7.166443e-02 1.843063e-01 1.666672e-01 -3.981169e-01 1.821528e-01 4.684599e-01 > Transition dipole moment: 0 -> 7 -2.958893e-02 6.320467e-04 -1.694316e-03 2.964414e-02 -7.520758e-02 1.606503e-03 -4.306523e-03 7.534791e-02 > Transition dipole moment: 0 -> 8 -1.295670e-01 2.611974e-04 6.514913e-04 1.295689e-01 -3.293265e-01 6.638977e-04 1.655926e-03 3.293313e-01 > Transition dipole moment: 0 -> 9 6.482244e-02 -1.197007e-04 -9.150186e-04 6.482901e-02 1.647622e-01 -3.042488e-04 -2.325746e-03 1.647789e-01 > Transition dipole moment: 0 -> 10 1.340158e-03 -1.443982e-03 -8.374052e-03 8.602665e-03 3.406341e-03 -3.670236e-03 -2.128472e-02 2.186580e-02 > Transition dipole moment: 0 -> 11 6.062766e-03 -6.125779e-03 2.191071e-03 8.892868e-03 1.541002e-02 -1.557018e-02 5.569148e-03 2.260342e-02 > Transition dipole moment: 0 -> 12 -1.133273e-03 -2.472445e-03 -3.743559e-02 3.753426e-02 -2.880494e-03 -6.284330e-03 -9.515180e-02 9.540259e-02 > Transition dipole moment: 0 -> 13 1.558006e-01 6.443225e-01 -2.877275e-02 6.635157e-01 3.960058e-01 1.637705e+00 -7.313305e-02 1.686489e+00 > Transition dipole moment: 0 -> 14 2.827346e-03 4.187837e-02 -7.678443e-03 4.267025e-02 7.186397e-03 1.064442e-01 -1.951666e-02 1.084570e-01 > Transition dipole moment: 0 -> 15 -1.003703e-02 9.941784e-02 -1.338481e-03 9.993218e-02 -2.551160e-02 2.526950e-01 -3.402079e-03 2.540023e-01 > Transition dipole moment: 0 -> 16 2.937741e-02 -2.430618e-02 1.151123e-01 1.212628e-01 7.466993e-02 -6.178016e-02 2.925864e-01 3.082194e-01 > Transition dipole moment: 0 -> 17 -4.093649e-02 1.424963e-02 2.204777e-01 2.246982e-01 -1.040502e-01 3.621895e-02 5.603985e-01 5.711259e-01 > Transition dipole moment: 0 -> 18 6.363059e-02 -5.724442e-02 4.134783e-02 9.505482e-02 1.617329e-01 -1.455008e-01 1.050957e-01 2.416053e-01 > Transition dipole moment: 0 -> 19 3.465725e-02 -4.099404e-02 1.131155e-01 1.252069e-01 8.808997e-02 -1.041965e-01 2.875110e-01 3.182441e-01 > Transition dipole moment: 0 -> 20 -1.106793e-01 1.348069e-01 3.999059e-02 1.789471e-01 -2.813188e-01 3.426451e-01 1.016460e-01 4.548382e-01 > Transition dipole moment: 0 -> 21 -1.766156e-01 2.399102e-01 6.099247e-03 2.979718e-01 -4.489121e-01 6.097911e-01 1.550274e-02 7.573689e-01 > Transition dipole moment: 0 -> 22 3.944648e-01 -6.450829e-02 -6.837920e-03 3.997631e-01 1.002630e+00 -1.639638e-01 -1.738026e-02 1.016097e+00 > Transition dipole moment: 0 -> 23 -9.075891e-03 4.298491e-05 1.467362e-01 1.470166e-01 -2.306862e-02 1.092568e-04 3.729662e-01 3.736789e-01 > Transition dipole moment: 0 -> 24 1.534129e-02 -1.198291e-03 -2.078178e-02 2.585872e-02 3.899367e-02 -3.045753e-03 -5.282203e-02 6.572632e-02 > Transition dipole moment: 0 -> 25 4.833035e-02 -7.788645e-02 -6.967900e-03 9.192755e-02 1.228435e-01 -1.979676e-01 -1.771064e-02 2.336566e-01 > Transition dipole moment: 0 -> 26 2.332655e-01 -1.047153e-01 -7.958059e-03 2.558151e-01 5.929018e-01 -2.661597e-01 -2.022737e-02 6.502174e-01 > Transition dipole moment: 0 -> 27 7.478034e-02 1.660747e-02 1.294861e-03 7.661321e-02 1.900727e-01 4.221198e-02 3.291209e-03 1.947314e-01 > Transition dipole moment: 0 -> 28 3.412409e-03 -3.130058e-03 -8.597866e-02 8.610326e-02 8.673480e-03 -7.955816e-03 -2.185360e-01 2.188527e-01 > Transition dipole moment: 0 -> 29 2.110936e-02 3.313042e-03 7.294581e-03 2.257857e-02 5.365464e-02 8.420913e-03 1.854098e-02 5.738902e-02 > Transition dipole moment: 0 -> 30 1.289406e-02 -4.582859e-04 -1.667026e-02 2.107995e-02 3.277345e-02 -1.164847e-03 -4.237158e-02 5.357991e-02 > Transition dipole moment: 0 -> 31 2.991442e-01 -7.134972e-03 4.765501e-03 2.992672e-01 7.603489e-01 -1.813529e-02 1.211270e-02 7.606616e-01 > Transition dipole moment: 0 -> 32 -5.655379e-03 -2.613977e-04 8.271298e-02 8.290651e-02 -1.437454e-02 -6.644067e-04 2.102355e-01 2.107274e-01 > Transition dipole moment: 0 -> 33 8.898037e-02 -6.712138e-02 -1.681586e-03 1.114702e-01 2.261656e-01 -1.706056e-01 -4.274166e-03 2.833291e-01 > Transition dipole moment: 0 -> 34 -8.601122e-05 4.757969e-03 -1.219913e-01 1.220840e-01 -2.186187e-04 1.209355e-02 -3.100709e-01 3.103068e-01 > Transition dipole moment: 0 -> 35 1.885564e-02 3.623345e-02 2.200719e-02 4.639736e-02 4.792626e-02 9.209627e-02 5.593672e-02 1.179303e-01 > Transition dipole moment: 0 -> 36 -6.668784e-02 -2.833063e-02 4.688987e-03 7.260771e-02 -1.695036e-01 -7.200930e-02 1.191822e-02 1.845504e-01 > Transition dipole moment: 0 -> 37 1.812149e-02 7.058098e-03 1.405518e-02 2.399486e-02 4.606025e-02 1.793990e-02 3.572470e-02 6.098886e-02 > Transition dipole moment: 0 -> 38 6.293609e-03 -3.339947e-03 4.875527e-04 7.141601e-03 1.599676e-02 -8.489301e-03 1.239236e-03 1.815214e-02 > Transition dipole moment: 0 -> 39 -2.980455e-02 1.955743e-02 4.583314e-04 3.565129e-02 -7.575563e-02 4.971005e-02 1.164963e-03 9.061656e-02 > Transition dipole moment: 0 -> 40 -6.359643e-01 -5.162024e-02 6.500791e-03 6.380889e-01 -1.616460e+00 -1.312056e-01 1.652337e-02 1.621861e+00 > Transition dipole moment: 0 -> 41 1.737962e-02 8.818569e-04 -1.939410e-01 1.947202e-01 4.417461e-02 2.241457e-03 -4.929491e-01 4.949295e-01 > Transition dipole moment: 0 -> 42 -2.925045e-01 2.813005e-01 1.188636e-03 4.058205e-01 -7.434724e-01 7.149948e-01 3.021212e-03 1.031493e+00 > Transition dipole moment: 0 -> 43 4.111386e-01 -1.208388e-02 -3.945974e-03 4.113351e-01 1.045010e+00 -3.071417e-02 -1.002967e-02 1.045510e+00 > Transition dipole moment: 0 -> 44 -3.619537e-03 2.359330e-02 1.539386e-01 1.557782e-01 -9.199947e-03 5.996820e-02 3.912730e-01 3.959487e-01 > Transition dipole moment: 0 -> 45 -1.214364e-02 1.531808e-01 -3.511276e-02 1.576221e-01 -3.086606e-02 3.893468e-01 -8.924776e-02 4.006355e-01 > Transition dipole moment: 0 -> 46 1.341803e-02 1.546733e-02 5.063390e-01 5.067529e-01 3.410525e-02 3.931403e-02 1.286986e+00 1.288038e+00 > Transition dipole moment: 0 -> 47 -4.213283e-01 -4.526257e-02 2.415355e-03 4.237595e-01 -1.070910e+00 -1.150460e-01 6.139222e-03 1.077089e+00 > Transition dipole moment: 0 -> 48 1.131515e-02 8.095317e-04 -1.455004e-01 1.459419e-01 2.876025e-02 2.057625e-03 -3.698252e-01 3.709475e-01 > Transition dipole moment: 0 -> 49 -1.437750e-01 2.066287e-01 -1.262513e-03 2.517305e-01 -3.654396e-01 5.251978e-01 -3.208987e-03 6.398353e-01 < Core kinetic: 1.637060e-06 4.454702e-05 < Core repulsion: 2.185487e+01 5.947059e+02 > Core kinetic: 2.073752e-03 5.643012e-02 > Core repulsion: 2.185189e+01 5.946248e+02 < (inc. core rep.): -1.185671e+01 -3.226401e+02 < Total: -1.185671e+01 -3.226400e+02 < Error: -1.769107e-07 -4.814023e-06 > (inc. core rep.): 4.087408e+00 1.112249e+02 > Total: 4.089481e+00 1.112813e+02 > Error: 1.507187e-03 4.101297e-02 < Atom coordinates: 0 C 4.709075e-06 3.779212e-02 -4.591749e-07 2.491935e-06 1.999873e-02 -2.429849e-07 < Atom coordinates: 1 C 2.822868e+00 -2.834450e-02 3.779465e-03 1.493797e+00 -1.499926e-02 2.000007e-03 < Atom coordinates: 2 H -6.614189e-01 1.967410e+00 1.889422e-03 -3.500078e-01 1.041108e+00 9.998393e-04 < Atom coordinates: 3 H -6.956145e-01 -9.835966e-01 -1.738539e+00 -3.681033e-01 -5.204969e-01 -9.199953e-01 < Atom coordinates: 4 H -6.992077e-01 -9.841671e-01 1.703774e+00 -3.700048e-01 -5.207988e-01 9.015982e-01 < Atom coordinates: 5 H 3.499595e+00 9.826567e-01 -1.702077e+00 1.851906e+00 5.199995e-01 -9.007002e-01 < Atom coordinates: 6 H 3.458211e+00 9.902156e-01 1.719651e+00 1.830006e+00 5.239995e-01 9.100003e-01 < Atom coordinates: 7 H 3.514903e+00 -1.965514e+00 7.190605e-08 1.860006e+00 -1.040105e+00 3.805104e-08 > Atom coordinates: 0 C -4.535980e-06 3.779801e-02 -1.727175e-07 -2.400337e-06 2.000184e-02 -9.139814e-08 > Atom coordinates: 1 C 2.822901e+00 -2.834729e-02 3.779437e-03 1.493815e+00 -1.500074e-02 1.999992e-03 > Atom coordinates: 2 H -6.617502e-01 1.967823e+00 1.887633e-03 -3.501831e-01 1.041327e+00 9.988922e-04 > Atom coordinates: 3 H -6.959640e-01 -9.838286e-01 -1.738881e+00 -3.682883e-01 -5.206197e-01 -9.201764e-01 > Atom coordinates: 4 H -6.995605e-01 -9.844037e-01 1.704111e+00 -3.701915e-01 -5.209240e-01 9.017766e-01 > Atom coordinates: 5 H 3.499849e+00 9.829937e-01 -1.702638e+00 1.852040e+00 5.201778e-01 -9.009970e-01 > Atom coordinates: 6 H 3.458452e+00 9.905546e-01 1.720216e+00 1.830134e+00 5.241789e-01 9.102992e-01 > Atom coordinates: 7 H 3.515161e+00 -1.966171e+00 -3.699594e-07 1.860143e+00 -1.040453e+00 -1.957741e-07 < Atom momenta: 0 C 1.196906e-03 -6.113060e-04 -1.167022e-04 9.973065e-02 -5.093627e-02 -9.724057e-03 < Atom momenta: 1 C -1.304521e-03 3.547401e-04 3.137532e-06 -1.086975e-01 2.955826e-02 2.614307e-04 < Atom momenta: 2 H -3.139697e-04 3.386537e-04 -6.474229e-06 -2.616111e-02 2.821788e-02 -5.394566e-04 < Atom momenta: 3 H -1.336359e-04 1.242462e-04 1.879126e-04 -1.113503e-02 1.035265e-02 1.565757e-02 < Atom momenta: 4 H -1.920787e-04 4.772695e-05 -7.078632e-05 -1.600470e-02 3.976786e-03 -5.898177e-03 < Atom momenta: 5 H 2.344977e-04 -1.893668e-05 -8.939471e-06 1.953921e-02 -1.577874e-03 -7.448697e-04 < Atom momenta: 6 H 2.566176e-04 -1.948295e-05 1.031864e-05 2.138233e-02 -1.623391e-03 8.597870e-04 < Atom momenta: 7 H 2.561834e-04 -2.156414e-04 1.533405e-06 2.134615e-02 -1.796803e-02 1.277690e-04 > Atom momenta: 0 C -1.150913e-03 8.862088e-04 -4.373568e-05 -9.589829e-02 7.384218e-02 -3.644218e-03 > Atom momenta: 1 C 7.007835e-03 -3.565684e-04 -3.781031e-06 5.839186e-01 -2.971059e-02 -3.150495e-04 > Atom momenta: 2 H -7.377566e-03 9.139871e-03 -4.464364e-05 -6.147260e-01 7.615677e-01 -3.719873e-03 > Atom momenta: 3 H -7.585053e-03 -4.820936e-03 -7.103878e-03 -6.320146e-01 -4.016982e-01 -5.919213e-01 > Atom momenta: 4 H -7.714164e-03 -4.994006e-03 7.114984e-03 -6.427726e-01 -4.161190e-01 5.928467e-01 > Atom momenta: 5 H 5.645373e-03 7.163996e-03 -1.196402e-02 4.703933e-01 5.969305e-01 -9.968865e-01 > Atom momenta: 6 H 5.401707e-03 7.206708e-03 1.205297e-02 4.500901e-01 6.004895e-01 1.004298e+00 > Atom momenta: 7 H 5.772781e-03 -1.422527e-02 -7.895837e-06 4.810094e-01 -1.185302e+00 -6.579103e-04 < Energy of MO: 0 occ -1.267340e+00 -3.448636e+01 < Energy of MO: 1 occ -8.274415e-01 -2.251601e+01 < Energy of MO: 2 occ -5.676764e-01 -1.544738e+01 < Energy of MO: 3 occ -5.623196e-01 -1.530162e+01 < Energy of MO: 4 occ -4.990295e-01 -1.357939e+01 < Energy of MO: 5 occ -4.428038e-01 -1.204940e+01 < Energy of MO: 6 occ -4.364690e-01 -1.187702e+01 < Energy of MO: 7 unocc 1.458229e-01 3.968074e+00 < Energy of MO: 8 unocc 1.466710e-01 3.991154e+00 < Energy of MO: 9 unocc 1.509490e-01 4.107563e+00 < Energy of MO: 10 unocc 1.540644e-01 4.192339e+00 < Energy of MO: 11 unocc 1.736432e-01 4.725109e+00 < Energy of MO: 12 unocc 1.783157e-01 4.852257e+00 < Energy of MO: 13 unocc 1.840218e-01 5.007529e+00 > Energy of MO: 0 occ -3.507662e+00 -9.544912e+01 > Energy of MO: 1 occ -3.063622e+00 -8.336605e+01 > Energy of MO: 2 occ -2.783818e+00 -7.575214e+01 > Energy of MO: 3 occ -2.781981e+00 -7.570216e+01 > Energy of MO: 4 occ -2.687542e+00 -7.313234e+01 > Energy of MO: 5 occ -2.629061e+00 -7.154096e+01 > Energy of MO: 6 occ -2.561341e+00 -6.969820e+01 > Energy of MO: 7 unocc -2.500819e+00 -6.805129e+01 > Energy of MO: 8 unocc -2.481714e+00 -6.753141e+01 > Energy of MO: 9 unocc -2.479714e+00 -6.747700e+01 > Energy of MO: 10 unocc -2.418073e+00 -6.579964e+01 > Energy of MO: 11 unocc -2.078761e+00 -5.656642e+01 > Energy of MO: 12 unocc -2.022442e+00 -5.503389e+01 > Energy of MO: 13 unocc -2.003369e+00 -5.451487e+01 < Electronic energy(SCF): -1.212596e+01 -3.299668e+02 > Electronic energy(SCF): 4.129625e+00 1.123737e+02 < Core repulsion energy: 2.185480e+01 5.947040e+02 > Core repulsion energy: 2.184288e+01 5.943799e+02 < Total Dipole moment(SCF): -1.752533e-02 -3.266335e-02 -1.361729e-02 3.949003e-02 -4.454495e-02 -8.302197e-02 -3.461171e-02 1.003737e-01 > Total Dipole moment(SCF): 6.578201e+00 -1.645469e-01 -1.818947e-02 6.580284e+00 1.672012e+01 -4.182365e-01 -4.623303e-02 1.672542e+01 < Electronic Dipole moment(SCF): 1.014817e-02 -2.135974e-02 5.129543e-04 2.365348e-02 2.579408e-02 -5.429107e-02 1.303800e-03 6.012116e-02 > Electronic Dipole moment(SCF): 6.606618e+00 -1.531453e-01 -4.050993e-03 6.608394e+00 1.679235e+01 -3.892566e-01 -1.029660e-02 1.679687e+01 < Core Dipole moment: -2.767350e-02 -1.130361e-02 -1.413025e-02 3.306445e-02 -7.033903e-02 -2.873091e-02 -3.591551e-02 8.404147e-02 > Core Dipole moment: -2.841692e-02 -1.140160e-02 -1.413848e-02 3.372557e-02 -7.222862e-02 -2.897998e-02 -3.593644e-02 8.572187e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.174073e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.159646e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 4.160371e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 3.677045e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 3.744799e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 3.752700e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 3.744293e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 4.257983e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -6.684824e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.526014e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Excitation energies: 1 2.692462e-01 7.326622e+00 -6.092490e-01 (6 -> 8) < Excitation energies: 2 2.853596e-01 7.765091e+00 8.574730e-01 (6 -> 7) < Excitation energies: 3 2.895754e-01 7.879810e+00 -7.898905e-01 (5 -> 7) < Excitation energies: 4 2.934324e-01 7.984765e+00 7.666800e-01 (6 -> 10) < Excitation energies: 5 2.951237e-01 8.030788e+00 5.756147e-01 (6 -> 12) < Excitation energies: 6 3.012313e-01 8.196986e+00 5.902250e-01 (5 -> 13) < Excitation energies: 7 3.232214e-01 8.795372e+00 7.110973e-01 (6 -> 9) < Excitation energies: 8 3.247646e-01 8.837365e+00 8.511324e-01 (4 -> 7) < Excitation energies: 9 3.350528e-01 9.117323e+00 8.498183e-01 (6 -> 11) < Excitation energies: 10 3.402911e-01 9.259865e+00 8.919568e-01 (5 -> 11) < Excitation energies: 11 3.425893e-01 9.322404e+00 5.911465e-01 (5 -> 9) < Excitation energies: 12 3.464657e-01 9.427887e+00 5.805850e-01 (5 -> 8) < Excitation energies: 13 3.490822e-01 9.499086e+00 6.903138e-01 (5 -> 12) < Excitation energies: 14 3.606830e-01 9.814763e+00 5.942053e-01 (6 -> 12) < Excitation energies: 15 3.618369e-01 9.846163e+00 6.408448e-01 (6 -> 13) < Excitation energies: 16 3.879950e-01 1.055797e+01 8.834344e-01 (4 -> 8) < Excitation energies: 17 3.940785e-01 1.072351e+01 8.999773e-01 (4 -> 9) < Excitation energies: 18 4.002216e-01 1.089067e+01 8.969332e-01 (4 -> 10) < Excitation energies: 19 4.018564e-01 1.093516e+01 9.720226e-01 (4 -> 12) < Excitation energies: 20 4.052629e-01 1.102785e+01 9.666149e-01 (4 -> 13) < Excitation energies: 21 4.123079e-01 1.121956e+01 8.585620e-01 (4 -> 11) < Excitation energies: 22 4.336866e-01 1.180131e+01 -7.761903e-01 (3 -> 7) < Excitation energies: 23 4.391930e-01 1.195114e+01 7.675996e-01 (2 -> 7) < Excitation energies: 24 4.635287e-01 1.261336e+01 8.271781e-01 (3 -> 8) < Excitation energies: 25 4.691276e-01 1.276571e+01 7.570984e-01 (3 -> 9) < Excitation energies: 26 4.719771e-01 1.284325e+01 7.528882e-01 (2 -> 8) < Excitation energies: 27 4.755737e-01 1.294112e+01 8.428772e-01 (2 -> 9) < Excitation energies: 28 4.765293e-01 1.296713e+01 8.270167e-01 (3 -> 10) < Excitation energies: 29 4.811584e-01 1.309309e+01 6.628305e-01 (2 -> 10) < Excitation energies: 30 4.873710e-01 1.326215e+01 5.359614e-01 (3 -> 12) < Excitation energies: 31 4.887763e-01 1.330039e+01 7.907124e-01 (3 -> 11) < Excitation energies: 32 4.931929e-01 1.342057e+01 8.266346e-01 (2 -> 11) < Excitation energies: 33 4.949773e-01 1.346913e+01 -7.421190e-01 (2 -> 12) < Excitation energies: 34 5.032814e-01 1.369509e+01 7.212129e-01 (2 -> 13) < Excitation energies: 35 5.036362e-01 1.370475e+01 6.325931e-01 (3 -> 13) < Excitation energies: 36 7.092501e-01 1.929983e+01 9.176653e-01 (1 -> 7) < Excitation energies: 37 7.140425e-01 1.943024e+01 9.309595e-01 (1 -> 8) < Excitation energies: 38 7.171625e-01 1.951514e+01 9.464165e-01 (1 -> 9) < Excitation energies: 39 7.269518e-01 1.978152e+01 9.549076e-01 (1 -> 10) < Excitation energies: 40 7.439517e-01 2.024412e+01 9.833060e-01 (1 -> 12) < Excitation energies: 41 7.468243e-01 2.032229e+01 9.740880e-01 (1 -> 11) < Excitation energies: 42 7.477806e-01 2.034831e+01 9.753268e-01 (1 -> 13) < Excitation energies: 43 1.107620e+00 3.014010e+01 -7.758174e-01 (0 -> 7) < Excitation energies: 44 1.149002e+00 3.126619e+01 9.357488e-01 (0 -> 8) < Excitation energies: 45 1.152988e+00 3.137466e+01 9.467030e-01 (0 -> 9) < Excitation energies: 46 1.162340e+00 3.162912e+01 9.559957e-01 (0 -> 10) < Excitation energies: 47 1.171338e+00 3.187398e+01 8.386143e-01 (0 -> 11) < Excitation energies: 48 1.176325e+00 3.200968e+01 9.933806e-01 (0 -> 12) < Excitation energies: 49 1.181415e+00 3.214820e+01 9.928427e-01 (0 -> 13) > Excitation energies: 1 -5.296334e-02 -1.441217e+00 1.218119e-03 (6 -> 7) > Excitation energies: 2 -3.803349e-02 -1.034952e+00 2.841251e-02 (6 -> 7) > Excitation energies: 3 -1.777442e-02 -4.836704e-01 2.076866e-02 (6 -> 8) > Excitation energies: 4 2.737765e-02 7.449899e-01 9.724159e-01 (6 -> 7) > Excitation energies: 5 4.177760e-02 1.136836e+00 9.443567e-01 (6 -> 8) > Excitation energies: 6 4.285636e-02 1.166190e+00 9.445177e-01 (6 -> 9) > Excitation energies: 7 8.172117e-02 2.223764e+00 2.226271e-02 (6 -> 7) > Excitation energies: 8 8.459895e-02 2.302073e+00 9.600107e-02 (6 -> 7) > Excitation energies: 9 1.543620e-01 4.200438e+00 8.899333e-02 (6 -> 11) > Excitation energies: 10 1.907269e-01 5.189985e+00 3.825517e-02 (6 -> 8) > Excitation energies: 11 1.922984e-01 5.232748e+00 3.990911e-02 (6 -> 9) > Excitation energies: 12 2.037154e-01 5.543423e+00 1.610518e-01 (6 -> 10) > Excitation energies: 13 2.585634e-01 7.035925e+00 9.192826e-01 (5 -> 11) > Excitation energies: 14 2.778837e-01 7.561660e+00 5.386957e-02 (5 -> 11) > Excitation energies: 15 2.808552e-01 7.642520e+00 1.101065e-01 (5 -> 11) > Excitation energies: 16 2.986783e-01 8.127516e+00 3.519424e-01 (5 -> 12) > Excitation energies: 17 2.999874e-01 8.163138e+00 7.148250e-01 (5 -> 12) > Excitation energies: 18 3.007996e-01 8.185240e+00 -1.584006e-01 (5 -> 13) > Excitation energies: 19 3.010460e-01 8.191943e+00 4.742309e-01 (5 -> 12) > Excitation energies: 20 3.026504e-01 8.235602e+00 3.340654e-01 (5 -> 13) > Excitation energies: 21 3.031868e-01 8.250198e+00 6.150731e-01 (5 -> 13) > Excitation energies: 22 3.392407e-01 9.231283e+00 5.643775e-01 (6 -> 11) > Excitation energies: 23 3.491935e-01 9.502113e+00 9.269742e-01 (6 -> 12) > Excitation energies: 24 3.624496e-01 9.862835e+00 8.832116e-02 (5 -> 10) > Excitation energies: 25 3.682689e-01 1.002119e+01 8.811710e-01 (6 -> 13) > Excitation energies: 26 4.117588e-01 1.120462e+01 6.105740e-01 (6 -> 11) > Excitation energies: 27 4.885738e-01 1.329488e+01 2.639999e-01 (4 -> 11) > Excitation energies: 28 5.310790e-01 1.445151e+01 1.716217e-01 (4 -> 12) > Excitation energies: 29 5.482844e-01 1.491970e+01 8.413011e-02 (4 -> 11) > Excitation energies: 30 5.493919e-01 1.494983e+01 4.483698e-02 (4 -> 11) > Excitation energies: 31 5.599679e-01 1.523763e+01 9.228742e-01 (4 -> 11) > Excitation energies: 32 5.871574e-01 1.597749e+01 9.213105e-01 (4 -> 12) > Excitation energies: 33 6.042963e-01 1.644387e+01 9.248553e-01 (4 -> 13) > Excitation energies: 34 6.964970e-01 1.895280e+01 7.343762e-01 (3 -> 11) > Excitation energies: 35 7.018545e-01 1.909858e+01 7.332422e-01 (2 -> 11) > Excitation energies: 36 7.546459e-01 2.053512e+01 7.946517e-01 (3 -> 12) > Excitation energies: 37 7.581019e-01 2.062917e+01 7.937644e-01 (2 -> 12) > Excitation energies: 38 7.716721e-01 2.099844e+01 -7.291110e-01 (3 -> 13) > Excitation energies: 39 7.772748e-01 2.115089e+01 7.278066e-01 (2 -> 13) > Excitation energies: 40 8.678281e-01 2.361499e+01 9.339976e-01 (1 -> 11) > Excitation energies: 41 8.916479e-01 2.426317e+01 9.436854e-01 (1 -> 12) > Excitation energies: 42 9.106787e-01 2.478103e+01 9.221090e-01 (1 -> 13) > Excitation energies: 43 9.786064e-01 2.662945e+01 9.746703e-01 (0 -> 7) > Excitation energies: 44 1.008690e+00 2.744806e+01 9.933970e-01 (0 -> 8) > Excitation energies: 45 1.010312e+00 2.749220e+01 9.940625e-01 (0 -> 9) > Excitation energies: 46 1.044378e+00 2.841920e+01 9.849805e-01 (0 -> 10) > Excitation energies: 47 1.381684e+00 3.759784e+01 9.849846e-01 (0 -> 11) > Excitation energies: 48 1.426962e+00 3.882991e+01 9.786820e-01 (0 -> 12) > Excitation energies: 49 1.445435e+00 3.933261e+01 9.771375e-01 (0 -> 13) < Total dipole moment: 0 -1.752533e-02 -3.266335e-02 -1.361729e-02 3.949003e-02 -4.454495e-02 -8.302197e-02 -3.461171e-02 1.003737e-01 < Total dipole moment: 1 -2.479440e-02 -8.182268e-02 -1.655925e-02 8.708572e-02 -6.302108e-02 -2.079726e-01 -4.208943e-02 2.213499e-01 < Total dipole moment: 2 -3.877291e-02 -3.841954e-02 -3.552311e-02 6.512519e-02 -9.855091e-02 -9.765275e-02 -9.029075e-02 1.655318e-01 < Total dipole moment: 3 -9.125542e-02 -5.137085e-02 -4.022639e-02 1.121815e-01 -2.319482e-01 -1.305717e-01 -1.022453e-01 2.851369e-01 < Total dipole moment: 4 1.041996e-01 8.502880e-02 2.359739e-02 1.365441e-01 2.648490e-01 2.161217e-01 5.997859e-02 3.470606e-01 < Total dipole moment: 5 6.128432e-02 4.033709e-02 9.202213e-03 7.394275e-02 1.557692e-01 1.025267e-01 2.338970e-02 1.879438e-01 < Total dipole moment: 6 1.577666e-02 2.962329e-02 5.739931e-03 3.404980e-02 4.010028e-02 7.529490e-02 1.458945e-02 8.654598e-02 < Total dipole moment: 7 -1.877229e-02 -1.125935e-01 -9.669096e-03 1.145565e-01 -4.771442e-02 -2.861841e-01 -2.457640e-02 2.911735e-01 < Total dipole moment: 8 -1.018868e-01 -6.561426e-02 -5.443251e-02 1.328498e-01 -2.589706e-01 -1.667749e-01 -1.383537e-01 3.376705e-01 < Total dipole moment: 9 1.870963e-02 -1.613975e-02 -4.867478e-03 2.518400e-02 4.755513e-02 -4.102315e-02 -1.237190e-02 6.401135e-02 < Total dipole moment: 10 -3.566049e-02 -3.169890e-02 -5.684882e-03 4.805006e-02 -9.063994e-02 -8.057059e-02 -1.444953e-02 1.221311e-01 < Total dipole moment: 11 -4.598670e-02 -1.013249e-01 -1.989538e-02 1.130369e-01 -1.168866e-01 -2.575424e-01 -5.056902e-02 2.873113e-01 < Total dipole moment: 12 -2.256181e-02 -8.365146e-02 -1.784709e-02 8.845971e-02 -5.734640e-02 -2.126208e-01 -4.536278e-02 2.248422e-01 < Total dipole moment: 13 1.789515e-02 -2.106293e-02 -2.125684e-03 2.772006e-02 4.548493e-02 -5.353665e-02 -5.402950e-03 7.045739e-02 < Total dipole moment: 14 4.503721e-02 1.919966e-02 8.376533e-03 4.967034e-02 1.144732e-01 4.880067e-02 2.129103e-02 1.262494e-01 < Total dipole moment: 15 4.700814e-02 8.149854e-03 7.117116e-03 4.823732e-02 1.194828e-01 2.071487e-02 1.808991e-02 1.226071e-01 < Total dipole moment: 16 -6.412095e-02 -5.463150e-02 -5.516522e-02 1.006941e-01 -1.629792e-01 -1.388595e-01 -1.402160e-01 2.559389e-01 < Total dipole moment: 17 -5.665083e-02 -1.850481e-01 -7.207541e-03 1.936597e-01 -1.439921e-01 -4.703454e-01 -1.831975e-02 4.922338e-01 < Total dipole moment: 18 9.630268e-02 1.121599e-01 2.132680e-02 1.493616e-01 2.447770e-01 2.850820e-01 5.420732e-02 3.796393e-01 < Total dipole moment: 19 3.090334e-02 -2.606106e-02 -1.070719e-02 4.181912e-02 7.854847e-02 -6.624061e-02 -2.721496e-02 1.062936e-01 < Total dipole moment: 20 -3.161216e-02 -2.757692e-02 -1.561195e-02 4.476102e-02 -8.035012e-02 -7.009356e-02 -3.968163e-02 1.137712e-01 < Total dipole moment: 21 -4.538873e-02 -5.105733e-02 -2.241449e-02 7.189851e-02 -1.153667e-01 -1.297748e-01 -5.697197e-02 1.827478e-01 < Total dipole moment: 22 -1.367753e-01 -6.855038e-02 -3.629781e-02 1.572392e-01 -3.476482e-01 -1.742377e-01 -9.225985e-02 3.996623e-01 < Total dipole moment: 23 -8.020058e-02 -3.567145e-02 -5.074299e-02 1.013876e-01 -2.038496e-01 -9.066781e-02 -1.289758e-01 2.577015e-01 < Total dipole moment: 24 -8.596502e-02 -5.946453e-02 -3.675044e-02 1.107999e-01 -2.185013e-01 -1.511438e-01 -9.341033e-02 2.816252e-01 < Total dipole moment: 25 -7.582201e-02 -1.364081e-01 -9.407901e-03 1.563479e-01 -1.927204e-01 -3.467150e-01 -2.391250e-02 3.973968e-01 < Total dipole moment: 26 -6.077699e-02 -6.722211e-02 -3.836748e-02 9.841097e-02 -1.544797e-01 -1.708616e-01 -9.752041e-02 2.501358e-01 < Total dipole moment: 27 -5.179214e-02 -1.444001e-01 -1.110448e-02 1.538087e-01 -1.316425e-01 -3.670284e-01 -2.822477e-02 3.909427e-01 < Total dipole moment: 28 3.551069e-02 6.729557e-02 2.433609e-02 7.988710e-02 9.025919e-02 1.710483e-01 6.185619e-02 2.030528e-01 < Total dipole moment: 29 3.961408e-02 5.512639e-02 5.276097e-03 6.808841e-02 1.006890e-01 1.401173e-01 1.341050e-02 1.730635e-01 < Total dipole moment: 30 8.182709e-03 1.904658e-02 -1.588521e-04 2.073051e-02 2.079838e-02 4.841158e-02 -4.037619e-04 5.269171e-02 < Total dipole moment: 31 -6.887711e-02 -3.268746e-02 -8.085668e-03 7.666749e-02 -1.750682e-01 -8.308325e-02 -2.055172e-02 1.948694e-01 < Total dipole moment: 32 -2.990535e-02 -5.450018e-03 -2.322829e-02 3.825684e-02 -7.601182e-02 -1.385257e-02 -5.904043e-02 9.723921e-02 < Total dipole moment: 33 -1.367199e-02 -2.121564e-02 -1.104499e-02 2.755029e-02 -3.475073e-02 -5.392480e-02 -2.807357e-02 7.002587e-02 < Total dipole moment: 34 -2.254581e-02 -1.299851e-02 -1.063104e-02 2.811216e-02 -5.730574e-02 -3.303892e-02 -2.702140e-02 7.145401e-02 < Total dipole moment: 35 -2.371551e-02 -1.590900e-02 -7.697112e-03 2.957647e-02 -6.027883e-02 -4.043666e-02 -1.956411e-02 7.517589e-02 < Total dipole moment: 36 -8.060635e-02 -6.322037e-02 -5.629492e-02 1.168902e-01 -2.048810e-01 -1.606902e-01 -1.430875e-01 2.971053e-01 < Total dipole moment: 37 -3.967561e-02 -5.094661e-02 -5.459412e-02 8.455903e-02 -1.008454e-01 -1.294934e-01 -1.387644e-01 2.149277e-01 < Total dipole moment: 38 -2.200089e-02 -1.944798e-01 6.509945e-04 1.957214e-01 -5.592069e-02 -4.943184e-01 1.654663e-03 4.974742e-01 < Total dipole moment: 39 1.355055e-01 1.280302e-01 2.847433e-02 1.885849e-01 3.444207e-01 3.254205e-01 7.237454e-02 4.793351e-01 < Total dipole moment: 40 6.052229e-02 -2.435661e-02 -6.970145e-03 6.561078e-02 1.538323e-01 -6.190833e-02 -1.771635e-02 1.667660e-01 < Total dipole moment: 41 -1.174699e-03 -3.523056e-02 -1.081138e-02 3.687083e-02 -2.985788e-03 -8.954716e-02 -2.747980e-02 9.371632e-02 < Total dipole moment: 42 -1.292377e-03 -2.701775e-02 -1.074379e-02 2.910426e-02 -3.284895e-03 -6.867228e-02 -2.730799e-02 7.397567e-02 < Total dipole moment: 43 -1.150412e-01 -8.546274e-02 -5.638060e-02 1.540036e-01 -2.924056e-01 -2.172247e-01 -1.433052e-01 3.914383e-01 < Total dipole moment: 44 -9.474060e-02 -7.684827e-02 -6.750300e-02 1.394206e-01 -2.408066e-01 -1.953289e-01 -1.715756e-01 3.543718e-01 < Total dipole moment: 45 -7.295187e-02 -2.175105e-01 -1.066957e-02 2.296663e-01 -1.854252e-01 -5.528566e-01 -2.711934e-02 5.837537e-01 < Total dipole moment: 46 8.232812e-02 9.951518e-02 1.687958e-02 1.302540e-01 2.092573e-01 2.529424e-01 4.290361e-02 3.310728e-01 < Total dipole moment: 47 -7.832660e-02 -6.834758e-02 -3.633069e-02 1.101198e-01 -1.990864e-01 -1.737223e-01 -9.234341e-02 2.798966e-01 < Total dipole moment: 48 7.888108e-03 -5.054771e-02 -1.871020e-02 5.447353e-02 2.004958e-02 -1.284795e-01 -4.755659e-02 1.384579e-01 < Total dipole moment: 49 -5.476525e-02 -5.064068e-02 -2.308271e-02 7.808023e-02 -1.391994e-01 -1.287158e-01 -5.867040e-02 1.984602e-01 > Total dipole moment: 0 6.578201e+00 -1.645469e-01 -1.818947e-02 6.580284e+00 1.672012e+01 -4.182365e-01 -4.623303e-02 1.672542e+01 > Total dipole moment: 1 6.578203e+00 -1.645469e-01 -1.818946e-02 6.580286e+00 1.672013e+01 -4.182366e-01 -4.623301e-02 1.672542e+01 > Total dipole moment: 2 6.579005e+00 -1.645503e-01 -1.818448e-02 6.581087e+00 1.672216e+01 -4.182452e-01 -4.622035e-02 1.672746e+01 > Total dipole moment: 3 6.578772e+00 -1.645610e-01 -1.819327e-02 6.580855e+00 1.672157e+01 -4.182725e-01 -4.624268e-02 1.672687e+01 > Total dipole moment: 4 7.515065e+00 -1.684385e-01 -1.231418e-02 7.516962e+00 1.910139e+01 -4.281280e-01 -3.129953e-02 1.910622e+01 > Total dipole moment: 5 7.682049e+00 -1.968252e-01 -2.735808e-02 7.684618e+00 1.952582e+01 -5.002798e-01 -6.953732e-02 1.953236e+01 > Total dipole moment: 6 7.678359e+00 -2.013037e-01 -2.055541e-02 7.681025e+00 1.951645e+01 -5.116632e-01 -5.224665e-02 1.952322e+01 > Total dipole moment: 7 6.578724e+00 -1.645675e-01 -1.818873e-02 6.580807e+00 1.672145e+01 -4.182889e-01 -4.623116e-02 1.672675e+01 > Total dipole moment: 8 6.588458e+00 -1.649083e-01 -1.815071e-02 6.590547e+00 1.674619e+01 -4.191551e-01 -4.613451e-02 1.675150e+01 > Total dipole moment: 9 6.574122e+00 -1.678358e-01 -1.844442e-02 6.576290e+00 1.670975e+01 -4.265962e-01 -4.688106e-02 1.671527e+01 > Total dipole moment: 10 6.580192e+00 -1.646076e-01 -1.820695e-02 6.582276e+00 1.672518e+01 -4.183909e-01 -4.627747e-02 1.673048e+01 > Total dipole moment: 11 6.580460e+00 -1.646166e-01 -1.819199e-02 6.582544e+00 1.672586e+01 -4.184137e-01 -4.623945e-02 1.673116e+01 > Total dipole moment: 12 6.549985e+00 -1.717754e-01 -1.937394e-02 6.552266e+00 1.664841e+01 -4.366097e-01 -4.924364e-02 1.665420e+01 > Total dipole moment: 13 6.484754e+00 -5.520564e-01 -4.255108e-02 6.508350e+00 1.648260e+01 -1.403188e+00 -1.081541e-01 1.654258e+01 > Total dipole moment: 14 6.578230e+00 -1.658204e-01 -1.827033e-02 6.580345e+00 1.672020e+01 -4.214734e-01 -4.643856e-02 1.672557e+01 > Total dipole moment: 15 6.579822e+00 -1.670180e-01 -1.850912e-02 6.581967e+00 1.672424e+01 -4.245174e-01 -4.704550e-02 1.672970e+01 > Total dipole moment: 16 6.609957e+00 -2.298050e-01 -1.673939e-02 6.613971e+00 1.680084e+01 -5.841060e-01 -4.254729e-02 1.681104e+01 > Total dipole moment: 17 6.698903e+00 -4.467752e-01 -1.205912e-02 6.713796e+00 1.702692e+01 -1.135590e+00 -3.065122e-02 1.706477e+01 > Total dipole moment: 18 6.582677e+00 -1.529607e-01 -1.808563e-02 6.584479e+00 1.673150e+01 -3.887875e-01 -4.596910e-02 1.673608e+01 > Total dipole moment: 19 6.624654e+00 -2.796519e-01 -1.573833e-02 6.630573e+00 1.683819e+01 -7.108042e-01 -4.000286e-02 1.685324e+01 > Total dipole moment: 20 6.555950e+00 -8.141039e-02 -1.942869e-02 6.556485e+00 1.666357e+01 -2.069246e-01 -4.938280e-02 1.666492e+01 > Total dipole moment: 21 6.437675e+00 1.443970e-01 -2.502410e-02 6.439343e+00 1.636294e+01 3.670206e-01 -6.360494e-02 1.636718e+01 > Total dipole moment: 22 6.376330e+00 -2.157890e-01 -2.853334e-02 6.380044e+00 1.620702e+01 -5.484811e-01 -7.252452e-02 1.621646e+01 > Total dipole moment: 23 6.332602e+00 -6.794505e-01 -1.073494e-02 6.368957e+00 1.609587e+01 -1.726991e+00 -2.728550e-02 1.618828e+01 > Total dipole moment: 24 6.573280e+00 -1.649938e-01 -1.852614e-02 6.575376e+00 1.670761e+01 -4.193725e-01 -4.708877e-02 1.671294e+01 > Total dipole moment: 25 6.239057e+00 7.782967e-01 -1.712717e-02 6.287438e+00 1.585811e+01 1.978233e+00 -4.353293e-02 1.598108e+01 > Total dipole moment: 26 6.113904e+00 -2.242258e-01 -3.620522e-02 6.118122e+00 1.554000e+01 -5.699253e-01 -9.202450e-02 1.555072e+01 > Total dipole moment: 27 6.491567e+00 -2.011298e-01 -2.075161e-02 6.494715e+00 1.649992e+01 -5.112210e-01 -5.274535e-02 1.650792e+01 > Total dipole moment: 28 6.513034e+00 -1.923408e-01 -1.888181e-02 6.515901e+00 1.655449e+01 -4.888815e-01 -4.799279e-02 1.656177e+01 > Total dipole moment: 29 6.569714e+00 -1.683781e-01 -1.842154e-02 6.571898e+00 1.669855e+01 -4.279746e-01 -4.682289e-02 1.670410e+01 > Total dipole moment: 30 6.573478e+00 -1.664017e-01 -1.832177e-02 6.575609e+00 1.670812e+01 -4.229509e-01 -4.656929e-02 1.671354e+01 > Total dipole moment: 31 5.543120e+00 -5.473153e-01 -4.458300e-02 5.570253e+00 1.408921e+01 -1.391137e+00 -1.133187e-01 1.415817e+01 > Total dipole moment: 32 5.878848e+00 -6.364639e-01 -9.341554e-03 5.913208e+00 1.494255e+01 -1.617730e+00 -2.374387e-02 1.502988e+01 > Total dipole moment: 33 5.720793e+00 7.597013e-01 -1.569805e-02 5.771037e+00 1.454081e+01 1.930968e+00 -3.990046e-02 1.466852e+01 > Total dipole moment: 34 5.221447e+00 -6.302310e-01 -4.741807e-02 5.259558e+00 1.327160e+01 -1.601888e+00 -1.205247e-01 1.336847e+01 > Total dipole moment: 35 5.228985e+00 -6.305490e-01 -4.717980e-02 5.267078e+00 1.329076e+01 -1.602696e+00 -1.199191e-01 1.338758e+01 > Total dipole moment: 36 5.614339e+00 -6.646509e-01 -7.122442e-03 5.653549e+00 1.427023e+01 -1.689374e+00 -1.810344e-02 1.436989e+01 > Total dipole moment: 37 5.621765e+00 -6.670393e-01 -6.097434e-03 5.661203e+00 1.428911e+01 -1.695445e+00 -1.549813e-02 1.438935e+01 > Total dipole moment: 38 5.470257e+00 8.640931e-01 -1.304139e-02 5.538099e+00 1.390401e+01 2.196306e+00 -3.314793e-02 1.407645e+01 > Total dipole moment: 39 5.479058e+00 8.643670e-01 -1.280765e-02 5.546834e+00 1.392638e+01 2.197002e+00 -3.255381e-02 1.409865e+01 > Total dipole moment: 40 5.926872e+00 -5.818640e-01 -4.439164e-02 5.955530e+00 1.506461e+01 -1.478951e+00 -1.128323e-01 1.513745e+01 > Total dipole moment: 41 6.233730e+00 -6.587105e-01 -7.426256e-03 6.268440e+00 1.584456e+01 -1.674275e+00 -1.887566e-02 1.593279e+01 > Total dipole moment: 42 6.099773e+00 7.500414e-01 -1.466312e-02 6.145730e+00 1.550408e+01 1.906415e+00 -3.726993e-02 1.562089e+01 > Total dipole moment: 43 7.152893e+00 -1.633942e-01 -9.421811e-03 7.154765e+00 1.818084e+01 -4.153067e-01 -2.394786e-02 1.818560e+01 > Total dipole moment: 44 7.311820e+00 -1.826880e-01 -2.435714e-02 7.314142e+00 1.858480e+01 -4.643466e-01 -6.190970e-02 1.859070e+01 > Total dipole moment: 45 7.313773e+00 -1.883132e-01 -1.584831e-02 7.316214e+00 1.858976e+01 -4.786445e-01 -4.028240e-02 1.859596e+01 > Total dipole moment: 46 5.179861e+00 -3.322471e-01 -6.089000e-02 5.190863e+00 1.316590e+01 -8.444881e-01 -1.547670e-01 1.319386e+01 > Total dipole moment: 47 5.576244e+00 -6.378702e-01 -4.756279e-02 5.612810e+00 1.417340e+01 -1.621305e+00 -1.208926e-01 1.426634e+01 > Total dipole moment: 48 5.967747e+00 -6.772609e-01 -6.929240e-03 6.006058e+00 1.516850e+01 -1.721426e+00 -1.761238e-02 1.526588e+01 > Total dipole moment: 49 5.826227e+00 8.513379e-01 -1.336231e-02 5.888113e+00 1.480879e+01 2.163886e+00 -3.396361e-02 1.496609e+01 < Electronic dipole moment: 0 1.014817e-02 -2.135974e-02 5.129543e-04 2.365348e-02 2.579408e-02 -5.429107e-02 1.303800e-03 6.012116e-02 < Electronic dipole moment: 1 2.879105e-03 -7.051908e-02 -2.429004e-03 7.061961e-02 7.317955e-03 -1.792416e-01 -6.173915e-03 1.794972e-01 < Electronic dipole moment: 2 -1.109941e-02 -2.711593e-02 -2.139286e-02 3.627844e-02 -2.821188e-02 -6.892184e-02 -5.437524e-02 9.221061e-02 < Electronic dipole moment: 3 -6.358192e-02 -4.006724e-02 -2.609615e-02 7.955535e-02 -1.616091e-01 -1.018408e-01 -6.632980e-02 2.022096e-01 < Electronic dipole moment: 4 1.318731e-01 9.633240e-02 3.772763e-02 1.676121e-01 3.351881e-01 2.448526e-01 9.589410e-02 4.260276e-01 < Electronic dipole moment: 5 8.895782e-02 5.164070e-02 2.333246e-02 1.054735e-01 2.261083e-01 1.312576e-01 5.930521e-02 2.680870e-01 < Electronic dipole moment: 6 4.345016e-02 4.092689e-02 1.987018e-02 6.291066e-02 1.104393e-01 1.040258e-01 5.050496e-02 1.599030e-01 < Electronic dipole moment: 7 8.901207e-03 -1.012899e-01 4.461150e-03 1.017781e-01 2.262462e-02 -2.574532e-01 1.133911e-02 2.586941e-01 < Electronic dipole moment: 8 -7.421334e-02 -5.431066e-02 -4.030226e-02 1.004069e-01 -1.886315e-01 -1.380439e-01 -1.024381e-01 2.552089e-01 < Electronic dipole moment: 9 4.638312e-02 -4.836140e-03 9.262769e-03 4.754557e-02 1.178942e-01 -1.229224e-02 2.354361e-02 1.208488e-01 < Electronic dipole moment: 10 -7.986989e-03 -2.039530e-02 8.445364e-03 2.347519e-02 -2.030090e-02 -5.183969e-02 2.146598e-02 5.966798e-02 < Electronic dipole moment: 11 -1.831320e-02 -9.002133e-02 -5.765132e-03 9.204592e-02 -4.654752e-02 -2.288115e-01 -1.465351e-02 2.339574e-01 < Electronic dipole moment: 12 5.111693e-03 -7.234786e-02 -3.716839e-03 7.262339e-02 1.299263e-02 -1.838899e-01 -9.447264e-03 1.845903e-01 < Electronic dipole moment: 13 4.556865e-02 -9.759328e-03 1.200456e-02 4.812334e-02 1.158240e-01 -2.480574e-02 3.051256e-02 1.223173e-01 < Electronic dipole moment: 14 7.271071e-02 3.050326e-02 2.250678e-02 8.199909e-02 1.848122e-01 7.753158e-02 5.720654e-02 2.084209e-01 < Electronic dipole moment: 15 7.468164e-02 1.945346e-02 2.124736e-02 8.004520e-02 1.898218e-01 4.944577e-02 5.400542e-02 2.034547e-01 < Electronic dipole moment: 16 -3.644745e-02 -4.332790e-02 -4.103497e-02 6.992562e-02 -9.264021e-02 -1.101286e-01 -1.043005e-01 1.777332e-01 < Electronic dipole moment: 17 -2.897733e-02 -1.737445e-01 6.922706e-03 1.762803e-01 -7.365304e-02 -4.416145e-01 1.759577e-02 4.480600e-01 < Electronic dipole moment: 18 1.239762e-01 1.234635e-01 3.545704e-02 1.785232e-01 3.151161e-01 3.138129e-01 9.012284e-02 4.537607e-01 < Electronic dipole moment: 19 5.857684e-02 -1.475745e-02 3.423061e-03 6.050410e-02 1.488875e-01 -3.750970e-02 8.700555e-03 1.537861e-01 < Electronic dipole moment: 20 -3.938664e-03 -1.627332e-02 -1.481706e-03 1.680861e-02 -1.001109e-02 -4.136265e-02 -3.766122e-03 4.272323e-02 < Electronic dipole moment: 21 -1.771523e-02 -3.975372e-02 -8.284246e-03 4.430368e-02 -4.502762e-02 -1.010439e-01 -2.105646e-02 1.126087e-01 < Electronic dipole moment: 22 -1.091018e-01 -5.724678e-02 -2.216756e-02 1.251870e-01 -2.773091e-01 -1.455068e-01 -5.634434e-02 3.181938e-01 < Electronic dipole moment: 23 -5.252708e-02 -2.436785e-02 -3.661274e-02 6.850824e-02 -1.335105e-01 -6.193690e-02 -9.306033e-02 1.741306e-01 < Electronic dipole moment: 24 -5.829152e-02 -4.816093e-02 -2.262020e-02 7.892433e-02 -1.481623e-01 -1.224129e-01 -5.749482e-02 2.006057e-01 < Electronic dipole moment: 25 -4.814851e-02 -1.251045e-01 4.722345e-03 1.341332e-01 -1.223813e-01 -3.179840e-01 1.200301e-02 3.409327e-01 < Electronic dipole moment: 26 -3.310349e-02 -5.591851e-02 -2.423723e-02 6.935534e-02 -8.414069e-02 -1.421307e-01 -6.160490e-02 1.762837e-01 < Electronic dipole moment: 27 -2.411864e-02 -1.330964e-01 3.025769e-03 1.352979e-01 -6.130349e-02 -3.382975e-01 7.690738e-03 3.438931e-01 < Electronic dipole moment: 28 6.318419e-02 7.859918e-02 3.846634e-02 1.079339e-01 1.605982e-01 1.997792e-01 9.777170e-02 2.743407e-01 < Electronic dipole moment: 29 6.728758e-02 6.643000e-02 1.940634e-02 9.652548e-02 1.710280e-01 1.688482e-01 4.932601e-02 2.453434e-01 < Electronic dipole moment: 30 3.585621e-02 3.035018e-02 1.397139e-02 4.901021e-02 9.113741e-02 7.714248e-02 3.551175e-02 1.245716e-01 < Electronic dipole moment: 31 -4.120361e-02 -2.138385e-02 6.044578e-03 4.681392e-02 -1.047292e-01 -5.435234e-02 1.536379e-02 1.189892e-01 < Electronic dipole moment: 32 -2.231846e-03 5.853588e-03 -9.098042e-03 1.104627e-02 -5.672788e-03 1.487834e-02 -2.312492e-02 2.807681e-02 < Electronic dipole moment: 33 1.400151e-02 -9.912038e-03 3.085255e-03 1.743014e-02 3.558831e-02 -2.519389e-02 7.841937e-03 4.430300e-02 < Electronic dipole moment: 34 5.127691e-03 -1.694905e-03 3.499210e-03 6.435090e-03 1.303329e-02 -4.308019e-03 8.894107e-03 1.635637e-02 < Electronic dipole moment: 35 3.957989e-03 -4.605396e-03 6.433135e-03 8.846500e-03 1.006021e-02 -1.170575e-02 1.635140e-02 2.248557e-02 < Electronic dipole moment: 36 -5.293285e-02 -5.191676e-02 -4.216468e-02 8.529418e-02 -1.345419e-01 -1.319593e-01 -1.071719e-01 2.167962e-01 < Electronic dipole moment: 37 -1.200211e-02 -3.964301e-02 -4.046387e-02 5.790461e-02 -3.050633e-02 -1.007625e-01 -1.028489e-01 1.471789e-01 < Electronic dipole moment: 38 5.672612e-03 -1.831762e-01 1.478124e-02 1.838591e-01 1.441834e-02 -4.655875e-01 3.757017e-02 4.673234e-01 < Electronic dipole moment: 39 1.631790e-01 1.393338e-01 4.260457e-02 2.187612e-01 4.147597e-01 3.541514e-01 1.082900e-01 5.560356e-01 < Electronic dipole moment: 40 8.819579e-02 -1.305300e-02 7.160101e-03 8.944353e-02 2.241714e-01 -3.317743e-02 1.819917e-02 2.273428e-01 < Electronic dipole moment: 41 2.649880e-02 -2.392695e-02 3.318863e-03 3.585666e-02 6.735325e-02 -6.081625e-02 8.435710e-03 9.113856e-02 < Electronic dipole moment: 42 2.638112e-02 -1.571414e-02 3.386460e-03 3.089282e-02 6.705414e-02 -3.994138e-02 8.607525e-03 7.852172e-02 < Electronic dipole moment: 43 -8.736767e-02 -7.415913e-02 -4.225035e-02 1.221384e-01 -2.220665e-01 -1.884938e-01 -1.073897e-01 3.104448e-01 < Electronic dipole moment: 44 -6.706710e-02 -6.554466e-02 -5.337276e-02 1.079016e-01 -1.704676e-01 -1.665980e-01 -1.356600e-01 2.742585e-01 < Electronic dipole moment: 45 -4.527837e-02 -2.062069e-01 3.460677e-03 2.111478e-01 -1.150862e-01 -5.241257e-01 8.796166e-03 5.366842e-01 < Electronic dipole moment: 46 1.100016e-01 1.108188e-01 3.100982e-02 1.591941e-01 2.795963e-01 2.816733e-01 7.881912e-02 4.046312e-01 < Electronic dipole moment: 47 -5.065310e-02 -5.704398e-02 -2.220044e-02 7.945195e-02 -1.287474e-01 -1.449914e-01 -5.642790e-02 2.019467e-01 < Electronic dipole moment: 48 3.556161e-02 -3.924411e-02 -4.579952e-03 5.315735e-02 9.038861e-02 -9.974860e-02 -1.164108e-02 1.351125e-01 < Electronic dipole moment: 49 -2.709175e-02 -3.933708e-02 -8.952460e-03 4.859542e-02 -6.886038e-02 -9.998490e-02 -2.275489e-02 1.235173e-01 > Electronic dipole moment: 0 6.606618e+00 -1.531453e-01 -4.050993e-03 6.608394e+00 1.679235e+01 -3.892566e-01 -1.029660e-02 1.679687e+01 > Electronic dipole moment: 1 6.606620e+00 -1.531453e-01 -4.050984e-03 6.608396e+00 1.679236e+01 -3.892566e-01 -1.029658e-02 1.679687e+01 > Electronic dipole moment: 2 6.607421e+00 -1.531487e-01 -4.046002e-03 6.609197e+00 1.679439e+01 -3.892652e-01 -1.028391e-02 1.679891e+01 > Electronic dipole moment: 3 6.607189e+00 -1.531594e-01 -4.054788e-03 6.608965e+00 1.679380e+01 -3.892925e-01 -1.030625e-02 1.679832e+01 > Electronic dipole moment: 4 7.543482e+00 -1.570369e-01 1.824298e-03 7.545116e+00 1.917362e+01 -3.991480e-01 4.636903e-03 1.917778e+01 > Electronic dipole moment: 5 7.710465e+00 -1.854236e-01 -1.321960e-02 7.712706e+00 1.959805e+01 -4.712998e-01 -3.360088e-02 1.960375e+01 > Electronic dipole moment: 6 7.706776e+00 -1.899021e-01 -6.416929e-03 7.709118e+00 1.958868e+01 -4.826832e-01 -1.631021e-02 1.959463e+01 > Electronic dipole moment: 7 6.607141e+00 -1.531659e-01 -4.050254e-03 6.608917e+00 1.679368e+01 -3.893089e-01 -1.029472e-02 1.679820e+01 > Electronic dipole moment: 8 6.616875e+00 -1.535067e-01 -4.012232e-03 6.618657e+00 1.681842e+01 -3.901752e-01 -1.019808e-02 1.682295e+01 > Electronic dipole moment: 9 6.602539e+00 -1.564342e-01 -4.305946e-03 6.604393e+00 1.678198e+01 -3.976162e-01 -1.094463e-02 1.678670e+01 > Electronic dipole moment: 10 6.608609e+00 -1.532060e-01 -4.068475e-03 6.610386e+00 1.679741e+01 -3.894109e-01 -1.034103e-02 1.680193e+01 > Electronic dipole moment: 11 6.608877e+00 -1.532150e-01 -4.053515e-03 6.610654e+00 1.679809e+01 -3.894337e-01 -1.030301e-02 1.680261e+01 > Electronic dipole moment: 12 6.578402e+00 -1.603738e-01 -5.235458e-03 6.580359e+00 1.672063e+01 -4.076297e-01 -1.330721e-02 1.672561e+01 > Electronic dipole moment: 13 6.513171e+00 -5.406548e-01 -2.841260e-02 6.535634e+00 1.655483e+01 -1.374208e+00 -7.221764e-02 1.661193e+01 > Electronic dipole moment: 14 6.606647e+00 -1.544188e-01 -4.131854e-03 6.608453e+00 1.679243e+01 -3.924934e-01 -1.050213e-02 1.679701e+01 > Electronic dipole moment: 15 6.608239e+00 -1.556164e-01 -4.370641e-03 6.610072e+00 1.679647e+01 -3.955375e-01 -1.110906e-02 1.680113e+01 > Electronic dipole moment: 16 6.638374e+00 -2.184034e-01 -2.600909e-03 6.641966e+00 1.687307e+01 -5.551261e-01 -6.610852e-03 1.688220e+01 > Electronic dipole moment: 17 6.727320e+00 -4.353736e-01 2.079362e-03 6.741394e+00 1.709915e+01 -1.106610e+00 5.285211e-03 1.713492e+01 > Electronic dipole moment: 18 6.611094e+00 -1.415591e-01 -3.947155e-03 6.612611e+00 1.680373e+01 -3.598075e-01 -1.003267e-02 1.680758e+01 > Electronic dipole moment: 19 6.653071e+00 -2.682503e-01 -1.599853e-03 6.658477e+00 1.691042e+01 -6.818243e-01 -4.066421e-03 1.692416e+01 > Electronic dipole moment: 20 6.584367e+00 -7.000879e-02 -5.290207e-03 6.584741e+00 1.673580e+01 -1.779446e-01 -1.344637e-02 1.673675e+01 > Electronic dipole moment: 21 6.466092e+00 1.557986e-01 -1.088562e-02 6.467978e+00 1.643517e+01 3.960005e-01 -2.766850e-02 1.643996e+01 > Electronic dipole moment: 22 6.404747e+00 -2.043874e-01 -1.439486e-02 6.408024e+00 1.627925e+01 -5.195011e-01 -3.658809e-02 1.628757e+01 > Electronic dipole moment: 23 6.361019e+00 -6.680489e-01 3.403539e-03 6.396004e+00 1.616810e+01 -1.698011e+00 8.650935e-03 1.625702e+01 > Electronic dipole moment: 24 6.601697e+00 -1.535922e-01 -4.387665e-03 6.603484e+00 1.677984e+01 -3.903925e-01 -1.115233e-02 1.678439e+01 > Electronic dipole moment: 25 6.267474e+00 7.896983e-01 -2.988691e-03 6.317030e+00 1.593033e+01 2.007213e+00 -7.596495e-03 1.605629e+01 > Electronic dipole moment: 26 6.142321e+00 -2.128242e-01 -2.206674e-02 6.146047e+00 1.561223e+01 -5.409453e-01 -5.608806e-02 1.562170e+01 > Electronic dipole moment: 27 6.519984e+00 -1.897282e-01 -6.613136e-03 6.522747e+00 1.657215e+01 -4.822410e-01 -1.680892e-02 1.657917e+01 > Electronic dipole moment: 28 6.541451e+00 -1.809392e-01 -4.743335e-03 6.543955e+00 1.662671e+01 -4.599016e-01 -1.205636e-02 1.663308e+01 > Electronic dipole moment: 29 6.598131e+00 -1.569765e-01 -4.283061e-03 6.600000e+00 1.677078e+01 -3.989946e-01 -1.088646e-02 1.677553e+01 > Electronic dipole moment: 30 6.601895e+00 -1.550001e-01 -4.183287e-03 6.603716e+00 1.678035e+01 -3.939710e-01 -1.063286e-02 1.678497e+01 > Electronic dipole moment: 31 5.571537e+00 -5.359137e-01 -3.044452e-02 5.597334e+00 1.416144e+01 -1.362157e+00 -7.738226e-02 1.422701e+01 > Electronic dipole moment: 32 5.907265e+00 -6.250623e-01 4.796925e-03 5.940245e+00 1.501477e+01 -1.588750e+00 1.219257e-02 1.509860e+01 > Electronic dipole moment: 33 5.749210e+00 7.711029e-01 -1.559567e-03 5.800691e+00 1.461304e+01 1.959948e+00 -3.964024e-03 1.474389e+01 > Electronic dipole moment: 34 5.249864e+00 -6.188294e-01 -3.327959e-02 5.286315e+00 1.334383e+01 -1.572908e+00 -8.458830e-02 1.343648e+01 > Electronic dipole moment: 35 5.257402e+00 -6.191474e-01 -3.304132e-02 5.293837e+00 1.336299e+01 -1.573716e+00 -8.398268e-02 1.345560e+01 > Electronic dipole moment: 36 5.642756e+00 -6.532493e-01 7.016037e-03 5.680447e+00 1.434246e+01 -1.660394e+00 1.783299e-02 1.443826e+01 > Electronic dipole moment: 37 5.650182e+00 -6.556377e-01 8.041045e-03 5.688100e+00 1.436133e+01 -1.666465e+00 2.043830e-02 1.445771e+01 > Electronic dipole moment: 38 5.498674e+00 8.754947e-01 1.097084e-03 5.567935e+00 1.397624e+01 2.225286e+00 2.788510e-03 1.415228e+01 > Electronic dipole moment: 39 5.507475e+00 8.757686e-01 1.330829e-03 5.576670e+00 1.399861e+01 2.225982e+00 3.382629e-03 1.417448e+01 > Electronic dipole moment: 40 5.955288e+00 -5.704624e-01 -3.025316e-02 5.982625e+00 1.513684e+01 -1.449971e+00 -7.689587e-02 1.520632e+01 > Electronic dipole moment: 41 6.262147e+00 -6.473089e-01 6.712222e-03 6.295517e+00 1.591679e+01 -1.645295e+00 1.706077e-02 1.600161e+01 > Electronic dipole moment: 42 6.128190e+00 7.614430e-01 -5.246374e-04 6.175314e+00 1.557631e+01 1.935395e+00 -1.333496e-03 1.569609e+01 > Electronic dipole moment: 43 7.181310e+00 -1.519926e-01 4.716667e-03 7.182920e+00 1.825307e+01 -3.863268e-01 1.198858e-02 1.825716e+01 > Electronic dipole moment: 44 7.340237e+00 -1.712864e-01 -1.021867e-02 7.342242e+00 1.865702e+01 -4.353666e-01 -2.597326e-02 1.866212e+01 > Electronic dipole moment: 45 7.342190e+00 -1.769116e-01 -1.709834e-03 7.344321e+00 1.866199e+01 -4.496646e-01 -4.345965e-03 1.866741e+01 > Electronic dipole moment: 46 5.208278e+00 -3.208455e-01 -4.675152e-02 5.218361e+00 1.323813e+01 -8.155081e-01 -1.188305e-01 1.326375e+01 > Electronic dipole moment: 47 5.604661e+00 -6.264686e-01 -3.342431e-02 5.639663e+00 1.424563e+01 -1.592325e+00 -8.495613e-02 1.433460e+01 > Electronic dipole moment: 48 5.996163e+00 -6.658593e-01 7.209238e-03 6.033026e+00 1.524073e+01 -1.692446e+00 1.832406e-02 1.533442e+01 > Electronic dipole moment: 49 5.854644e+00 8.627395e-01 7.761697e-04 5.917869e+00 1.488102e+01 2.192866e+00 1.972827e-03 1.504173e+01 < Transition dipole moment: 0 -> 1 -1.119984e-01 -1.560199e-01 -2.569334e-02 1.937679e-01 -2.846715e-01 -3.965631e-01 -6.530597e-02 4.925090e-01 < Transition dipole moment: 0 -> 2 3.496928e-02 6.451189e-02 1.359886e+00 1.361864e+00 8.888307e-02 1.639729e-01 3.456486e+00 3.461515e+00 < Transition dipole moment: 0 -> 3 1.619296e-01 1.345347e+00 -7.355501e-02 1.357052e+00 4.115842e-01 3.419532e+00 -1.869582e-01 3.449283e+00 < Transition dipole moment: 0 -> 4 -1.736541e-03 -9.034610e-02 -1.315873e-01 1.596266e-01 -4.413849e-03 -2.296369e-01 -3.344617e-01 4.057305e-01 < Transition dipole moment: 0 -> 5 -2.058246e-02 -1.358880e-02 -1.968953e-02 3.155900e-02 -5.231541e-02 -3.453928e-02 -5.004580e-02 8.021500e-02 < Transition dipole moment: 0 -> 6 -2.332267e-03 2.308572e-03 1.808554e-02 1.838085e-02 -5.928032e-03 5.867806e-03 4.596887e-02 4.671948e-02 < Transition dipole moment: 0 -> 7 -6.224420e-02 -5.426977e-03 1.587620e-01 1.706141e-01 -1.582090e-01 -1.379400e-02 4.035330e-01 4.336579e-01 < Transition dipole moment: 0 -> 8 -1.548343e+00 2.493117e-01 5.135775e-02 1.569127e+00 -3.935495e+00 6.336872e-01 1.305384e-01 3.988323e+00 < Transition dipole moment: 0 -> 9 5.793571e-02 2.822042e-02 6.840106e-01 6.870396e-01 1.472579e-01 7.172916e-02 1.738582e+00 1.746281e+00 < Transition dipole moment: 0 -> 10 -1.559541e-01 -6.352502e-01 2.339943e-02 6.545319e-01 -3.963959e-01 -1.614645e+00 5.947544e-02 1.663654e+00 < Transition dipole moment: 0 -> 11 4.364537e-02 1.171825e-01 -2.539801e-02 1.275998e-01 1.109355e-01 2.978482e-01 -6.455531e-02 3.243264e-01 < Transition dipole moment: 0 -> 12 -1.834625e-02 -1.986491e-02 -2.396537e-01 2.411744e-01 -4.663153e-02 -5.049157e-02 -6.091391e-01 6.130043e-01 < Transition dipole moment: 0 -> 13 1.231393e-03 3.446340e-03 -3.678745e-02 3.696905e-02 3.129889e-03 8.759723e-03 -9.350440e-02 9.396596e-02 < Transition dipole moment: 0 -> 14 -4.024186e-03 7.647373e-03 -4.161367e-03 9.591317e-03 -1.022846e-02 1.943769e-02 -1.057714e-02 2.437870e-02 < Transition dipole moment: 0 -> 15 -2.384005e-03 -1.766471e-03 2.174929e-03 3.678888e-03 -6.059538e-03 -4.489921e-03 5.528120e-03 9.350803e-03 < Transition dipole moment: 0 -> 16 7.435555e-03 -3.661042e-02 -6.123929e-01 6.135314e-01 1.889930e-02 -9.305443e-02 -1.556548e+00 1.559441e+00 < Transition dipole moment: 0 -> 17 -4.707598e-03 -6.667113e-01 4.858313e-02 6.684956e-01 -1.196552e-02 -1.694611e+00 1.234860e-01 1.699147e+00 < Transition dipole moment: 0 -> 18 4.191460e-03 6.219428e-02 1.743438e-02 6.472754e-02 1.065363e-02 1.580821e-01 4.431378e-02 1.645210e-01 < Transition dipole moment: 0 -> 19 -2.314638e-03 -2.434622e-02 -2.686938e-02 3.633262e-02 -5.883223e-03 -6.188192e-02 -6.829517e-02 9.234833e-02 < Transition dipole moment: 0 -> 20 -1.303340e-02 1.721684e-02 -1.333150e-02 2.537751e-02 -3.312761e-02 4.376084e-02 -3.388530e-02 6.450321e-02 < Transition dipole moment: 0 -> 21 4.028213e-01 6.168241e-02 1.869551e-02 4.079452e-01 1.023870e+00 1.567811e-01 4.751926e-02 1.036893e+00 < Transition dipole moment: 0 -> 22 -8.598149e-03 -2.073383e-03 -4.289545e-03 9.829917e-03 -2.185432e-02 -5.270014e-03 -1.090294e-02 2.498516e-02 < Transition dipole moment: 0 -> 23 1.363783e-02 -1.118020e-03 2.571113e-04 1.368600e-02 3.466392e-02 -2.841724e-03 6.535120e-04 3.478635e-02 < Transition dipole moment: 0 -> 24 -2.472424e-03 5.398354e-03 1.713429e-02 1.813392e-02 -6.284277e-03 1.372125e-02 4.355103e-02 4.609183e-02 < Transition dipole moment: 0 -> 25 -1.103686e-03 1.532477e-02 -3.839142e-02 4.135176e-02 -2.805291e-03 3.895169e-02 -9.758128e-02 1.051057e-01 < Transition dipole moment: 0 -> 26 -1.990880e-03 5.917479e-04 2.564653e-03 3.300184e-03 -5.060314e-03 1.504073e-03 6.518700e-03 8.388234e-03 < Transition dipole moment: 0 -> 27 3.322953e-03 4.604033e-02 -1.477002e-01 1.547452e-01 8.446106e-03 1.170229e-01 -3.754164e-01 3.933232e-01 < Transition dipole moment: 0 -> 28 -1.923864e-02 8.921264e-02 7.434244e-01 7.490053e-01 -4.889975e-02 2.267560e-01 1.889597e+00 1.903782e+00 < Transition dipole moment: 0 -> 29 -9.481496e-02 6.245910e-01 -8.081888e-02 6.368952e-01 -2.409956e-01 1.587552e+00 -2.054211e-01 1.618827e+00 < Transition dipole moment: 0 -> 30 1.235251e-01 3.130559e-01 1.499353e-02 3.368787e-01 3.139696e-01 7.957090e-01 3.810975e-02 8.562605e-01 < Transition dipole moment: 0 -> 31 4.282350e-02 1.238672e-01 6.370477e-02 1.457231e-01 1.088465e-01 3.148391e-01 1.619214e-01 3.703914e-01 < Transition dipole moment: 0 -> 32 1.072776e-02 -3.069217e-03 1.968252e-02 2.262535e-02 2.726724e-02 -7.801172e-03 5.002799e-02 5.750792e-02 < Transition dipole moment: 0 -> 33 -5.044304e-03 -4.495567e-02 1.042440e-01 1.136366e-01 -1.282134e-02 -1.142659e-01 2.649619e-01 2.888355e-01 < Transition dipole moment: 0 -> 34 3.302498e-02 3.172383e-01 -1.386935e-01 3.478026e-01 8.394114e-02 8.063394e-01 -3.525238e-01 8.840263e-01 < Transition dipole moment: 0 -> 35 -1.490833e-02 -1.469826e-01 -2.667185e-01 3.049015e-01 -3.789321e-02 -3.735927e-01 -6.779309e-01 7.749824e-01 < Transition dipole moment: 0 -> 36 3.949996e-02 4.843185e-04 1.028975e-03 3.951633e-02 1.003989e-01 1.231015e-03 2.615394e-03 1.004405e-01 < Transition dipole moment: 0 -> 37 2.755721e-02 4.400603e-04 5.784148e-03 2.816114e-02 7.004346e-02 1.118522e-03 1.470184e-02 7.157850e-02 < Transition dipole moment: 0 -> 38 5.683856e-02 1.270445e-03 6.591743e-04 5.685658e-02 1.444692e-01 3.229149e-03 1.675454e-03 1.445150e-01 < Transition dipole moment: 0 -> 39 1.083173e+00 -2.032417e-02 -2.607368e-03 1.083367e+00 2.753153e+00 -5.165891e-02 -6.627270e-03 2.753645e+00 < Transition dipole moment: 0 -> 40 2.789919e-02 3.660535e-04 7.804889e-03 2.897266e-02 7.091269e-02 9.304153e-04 1.983805e-02 7.364118e-02 < Transition dipole moment: 0 -> 41 1.130867e-03 4.699105e-03 2.592582e-03 5.484700e-03 2.874377e-03 1.194394e-02 6.589688e-03 1.394072e-02 < Transition dipole moment: 0 -> 42 8.022908e-02 -5.663594e-03 3.328791e-04 8.042943e-02 2.039220e-01 -1.439542e-02 8.460945e-04 2.044313e-01 < Transition dipole moment: 0 -> 43 1.040239e+00 -1.200435e-02 2.953997e-03 1.040312e+00 2.644024e+00 -3.051203e-02 7.508312e-03 2.644211e+00 < Transition dipole moment: 0 -> 44 -3.745966e-02 -1.812880e-02 -2.384954e-01 2.420990e-01 -9.521298e-02 -4.607883e-02 -6.061950e-01 6.153545e-01 < Transition dipole moment: 0 -> 45 -1.546005e-01 -2.241142e-01 1.374321e-02 2.726121e-01 -3.929552e-01 -5.696416e-01 3.493177e-02 6.929110e-01 < Transition dipole moment: 0 -> 46 3.802037e-02 4.175555e-03 4.168838e-03 3.847548e-02 9.663815e-02 1.061320e-02 1.059613e-02 9.779494e-02 < Transition dipole moment: 0 -> 47 -7.926596e-01 3.564480e-02 4.907864e-03 7.934758e-01 -2.014740e+00 9.060006e-02 1.247455e-02 2.016815e+00 < Transition dipole moment: 0 -> 48 2.441060e-03 -4.423842e-03 -6.943960e-03 8.587650e-03 6.204557e-03 -1.124429e-02 -1.764979e-02 2.182763e-02 < Transition dipole moment: 0 -> 49 -1.068316e-03 5.026705e-03 -3.463619e-03 6.197235e-03 -2.715390e-03 1.277661e-02 -8.803642e-03 1.575180e-02 > Transition dipole moment: 0 -> 1 -1.442354e-03 2.017568e-05 -3.082101e-06 1.442499e-03 -3.666100e-03 5.128148e-05 -7.833921e-06 3.666467e-03 > Transition dipole moment: 0 -> 2 -3.358921e-02 4.257654e-04 -3.375567e-04 3.359360e-02 -8.537527e-02 1.082188e-03 -8.579838e-04 8.538643e-02 > Transition dipole moment: 0 -> 3 -1.071502e-02 -7.746637e-05 -3.330967e-03 1.122110e-02 -2.723488e-02 -1.968999e-04 -8.466475e-03 2.852119e-02 > Transition dipole moment: 0 -> 4 -1.151610e+00 1.638972e-02 -6.910492e-03 1.151747e+00 -2.927100e+00 4.165852e-02 -1.756472e-02 2.927449e+00 > Transition dipole moment: 0 -> 5 6.341409e-02 -8.174852e-02 -1.492982e-01 1.816428e-01 1.611826e-01 -2.077841e-01 -3.794782e-01 4.616901e-01 > Transition dipole moment: 0 -> 6 6.493982e-02 -1.558910e-01 7.188480e-02 1.835391e-01 1.650606e-01 -3.962356e-01 1.827130e-01 4.665101e-01 > Transition dipole moment: 0 -> 7 -2.963578e-02 6.356881e-04 -1.678099e-03 2.969006e-02 -7.532665e-02 1.615758e-03 -4.265304e-03 7.546461e-02 > Transition dipole moment: 0 -> 8 -1.293984e-01 2.879779e-04 6.552311e-04 1.294003e-01 -3.288979e-01 7.319670e-04 1.665432e-03 3.289029e-01 > Transition dipole moment: 0 -> 9 6.412225e-02 -1.133933e-04 -9.140405e-04 6.412886e-02 1.629825e-01 -2.882170e-04 -2.323260e-03 1.629993e-01 > Transition dipole moment: 0 -> 10 1.343166e-03 -1.457066e-03 -8.317034e-03 8.549865e-03 3.413989e-03 -3.703493e-03 -2.113980e-02 2.173159e-02 > Transition dipole moment: 0 -> 11 6.029728e-03 -6.154258e-03 2.189294e-03 8.889630e-03 1.532604e-02 -1.564257e-02 5.564631e-03 2.259519e-02 > Transition dipole moment: 0 -> 12 -1.145503e-03 -2.464674e-03 -3.773336e-02 3.783112e-02 -2.911579e-03 -6.264577e-03 -9.590866e-02 9.615713e-02 > Transition dipole moment: 0 -> 13 1.558091e-01 6.443978e-01 -2.876423e-02 6.635905e-01 3.960273e-01 1.637896e+00 -7.311140e-02 1.686679e+00 > Transition dipole moment: 0 -> 14 2.816735e-03 4.229402e-02 -7.657155e-03 4.307377e-02 7.159427e-03 1.075007e-01 -1.946255e-02 1.094826e-01 > Transition dipole moment: 0 -> 15 -9.946058e-03 1.000613e-01 -1.370935e-03 1.005637e-01 -2.528036e-02 2.543305e-01 -3.484571e-03 2.556076e-01 > Transition dipole moment: 0 -> 16 2.952735e-02 -2.367729e-02 1.056441e-01 1.122193e-01 7.505104e-02 -6.018168e-02 2.685207e-01 2.852330e-01 > Transition dipole moment: 0 -> 17 -4.075298e-02 1.413457e-02 2.173798e-01 2.216180e-01 -1.035838e-01 3.592649e-02 5.525244e-01 5.632970e-01 > Transition dipole moment: 0 -> 18 5.821437e-02 -5.196535e-02 3.822711e-02 8.689432e-02 1.479662e-01 -1.320828e-01 9.716364e-02 2.208634e-01 > Transition dipole moment: 0 -> 19 3.537617e-02 -4.275534e-02 1.251596e-01 1.369103e-01 8.991729e-02 -1.086732e-01 3.181241e-01 3.479913e-01 > Transition dipole moment: 0 -> 20 -9.718991e-02 1.165879e-01 4.099811e-02 1.572242e-01 -2.470321e-01 2.963369e-01 1.042068e-01 3.996242e-01 > Transition dipole moment: 0 -> 21 -1.862108e-01 2.523713e-01 8.979232e-03 3.137616e-01 -4.733007e-01 6.414640e-01 2.282294e-02 7.975027e-01 > Transition dipole moment: 0 -> 22 3.963421e-01 -6.545968e-02 -6.821095e-03 4.017693e-01 1.007401e+00 -1.663819e-01 -1.733750e-02 1.021196e+00 > Transition dipole moment: 0 -> 23 -9.221310e-03 8.957585e-05 1.465281e-01 1.468180e-01 -2.343824e-02 2.276791e-04 3.724372e-01 3.731741e-01 > Transition dipole moment: 0 -> 24 1.534289e-02 -1.196697e-03 -2.070286e-02 2.579622e-02 3.899775e-02 -3.041701e-03 -5.262143e-02 6.556746e-02 > Transition dipole moment: 0 -> 25 4.822504e-02 -7.748127e-02 -6.955876e-03 9.152806e-02 1.225759e-01 -1.969378e-01 -1.768008e-02 2.326412e-01 > Transition dipole moment: 0 -> 26 2.340213e-01 -1.047857e-01 -7.944718e-03 2.565329e-01 5.948229e-01 -2.663388e-01 -2.019346e-02 6.520418e-01 > Transition dipole moment: 0 -> 27 7.433596e-02 1.669751e-02 1.294779e-03 7.619920e-02 1.889432e-01 4.244085e-02 3.291002e-03 1.936791e-01 > Transition dipole moment: 0 -> 28 3.441961e-03 -3.126426e-03 -8.604648e-02 8.617203e-02 8.748595e-03 -7.946585e-03 -2.187084e-01 2.190275e-01 > Transition dipole moment: 0 -> 29 2.098357e-02 3.335414e-03 7.325580e-03 2.247441e-02 5.333492e-02 8.477780e-03 1.861977e-02 5.712427e-02 > Transition dipole moment: 0 -> 30 1.281245e-02 -4.551552e-04 -1.682023e-02 2.114914e-02 3.256601e-02 -1.156889e-03 -4.275278e-02 5.375577e-02 > Transition dipole moment: 0 -> 31 2.999572e-01 -7.028543e-03 4.783871e-03 3.000777e-01 7.624153e-01 -1.786478e-02 1.215939e-02 7.627215e-01 > Transition dipole moment: 0 -> 32 -5.730844e-03 -2.506077e-04 8.289728e-02 8.309552e-02 -1.456636e-02 -6.369813e-04 2.107039e-01 2.112078e-01 > Transition dipole moment: 0 -> 33 8.909959e-02 -6.727498e-02 -1.666395e-03 1.116577e-01 2.264686e-01 -1.709960e-01 -4.235554e-03 2.838056e-01 > Transition dipole moment: 0 -> 34 -1.008038e-04 4.747382e-03 -1.219054e-01 1.219979e-01 -2.562176e-04 1.206664e-02 -3.098528e-01 3.100878e-01 > Transition dipole moment: 0 -> 35 1.885465e-02 3.620259e-02 2.198556e-02 4.636259e-02 4.792375e-02 9.201782e-02 5.588173e-02 1.178420e-01 > Transition dipole moment: 0 -> 36 -6.674166e-02 -2.832571e-02 4.692669e-03 7.265546e-02 -1.696404e-01 -7.199680e-02 1.192758e-02 1.846718e-01 > Transition dipole moment: 0 -> 37 1.810983e-02 7.036410e-03 1.404145e-02 2.397163e-02 4.603060e-02 1.788477e-02 3.568981e-02 6.092983e-02 > Transition dipole moment: 0 -> 38 6.300052e-03 -3.334749e-03 4.940225e-04 7.145296e-03 1.601314e-02 -8.476087e-03 1.255680e-03 1.816154e-02 > Transition dipole moment: 0 -> 39 -2.978958e-02 1.954629e-02 4.594243e-04 3.563267e-02 -7.571757e-02 4.968172e-02 1.167740e-03 9.056924e-02 > Transition dipole moment: 0 -> 40 -6.360084e-01 -5.180534e-02 6.484184e-03 6.381478e-01 -1.616573e+00 -1.316761e-01 1.648115e-02 1.622010e+00 > Transition dipole moment: 0 -> 41 1.757799e-02 8.581019e-04 -1.940159e-01 1.948124e-01 4.467881e-02 2.181078e-03 -4.931393e-01 4.951639e-01 > Transition dipole moment: 0 -> 42 -2.915245e-01 2.813891e-01 1.139717e-03 4.051760e-01 -7.409814e-01 7.152198e-01 2.896873e-03 1.029855e+00 > Transition dipole moment: 0 -> 43 4.113613e-01 -1.232583e-02 -3.959205e-03 4.115649e-01 1.045576e+00 -3.132913e-02 -1.006330e-02 1.046094e+00 > Transition dipole moment: 0 -> 44 -3.643523e-03 2.367024e-02 1.535784e-01 1.554345e-01 -9.260915e-03 6.016377e-02 3.903574e-01 3.950752e-01 > Transition dipole moment: 0 -> 45 -1.203306e-02 1.530971e-01 -3.511333e-02 1.575324e-01 -3.058499e-02 3.891340e-01 -8.924921e-02 4.004075e-01 > Transition dipole moment: 0 -> 46 1.341819e-02 1.546688e-02 5.063176e-01 5.067314e-01 3.410564e-02 3.931289e-02 1.286931e+00 1.287983e+00 > Transition dipole moment: 0 -> 47 -4.214643e-01 -4.530092e-02 2.396049e-03 4.238986e-01 -1.071256e+00 -1.151435e-01 6.090149e-03 1.077443e+00 > Transition dipole moment: 0 -> 48 1.140039e-02 7.881948e-04 -1.455954e-01 1.460432e-01 2.897691e-02 2.003392e-03 -3.700667e-01 3.712048e-01 > Transition dipole moment: 0 -> 49 -1.437588e-01 2.066633e-01 -1.286482e-03 2.517498e-01 -3.653984e-01 5.252858e-01 -3.269911e-03 6.398842e-01 < Core kinetic: 6.545398e-06 1.781108e-04 < Core repulsion: 2.185480e+01 5.947040e+02 > Core kinetic: 8.285729e-03 2.254680e-01 > Core repulsion: 2.184288e+01 5.943799e+02 < (inc. core rep.): -1.185671e+01 -3.226402e+02 < Total: -1.185671e+01 -3.226400e+02 < Error: -1.943717e-07 -5.289165e-06 > (inc. core rep.): 4.076661e+00 1.109325e+02 > Total: 4.084947e+00 1.111580e+02 > Error: 6.041413e-03 1.643965e-01 < Atom coordinates: 0 C 1.883519e-05 3.778490e-02 -1.836492e-06 9.967155e-06 1.999491e-02 -9.718295e-07 < Atom coordinates: 1 C 2.822852e+00 -2.834031e-02 3.779502e-03 1.493789e+00 -1.499705e-02 2.000026e-03 < Atom coordinates: 2 H -6.614631e-01 1.967457e+00 1.888512e-03 -3.500312e-01 1.041134e+00 9.993573e-04 < Atom coordinates: 3 H -6.956333e-01 -9.835792e-01 -1.738513e+00 -3.681133e-01 -5.204877e-01 -9.199813e-01 < Atom coordinates: 4 H -6.992347e-01 -9.841604e-01 1.703764e+00 -3.700191e-01 -5.207953e-01 9.015930e-01 < Atom coordinates: 5 H 3.499628e+00 9.826541e-01 -1.702078e+00 1.851923e+00 5.199981e-01 -9.007009e-01 < Atom coordinates: 6 H 3.458247e+00 9.902129e-01 1.719653e+00 1.830025e+00 5.239981e-01 9.100010e-01 < Atom coordinates: 7 H 3.514939e+00 -1.965545e+00 2.876455e-07 1.860025e+00 -1.040121e+00 1.522154e-07 > Atom coordinates: 0 C -1.811141e-05 3.780847e-02 -6.882493e-07 -9.584146e-06 2.000738e-02 -3.642058e-07 > Atom coordinates: 1 C 2.822983e+00 -2.835150e-02 3.779393e-03 1.493858e+00 -1.500297e-02 1.999969e-03 > Atom coordinates: 2 H -6.627881e-01 1.969108e+00 1.881352e-03 -3.507323e-01 1.042007e+00 9.955684e-04 > Atom coordinates: 3 H -6.970311e-01 -9.845068e-01 -1.739881e+00 -3.688529e-01 -5.209786e-01 -9.207052e-01 > Atom coordinates: 4 H -7.006458e-01 -9.851062e-01 1.705112e+00 -3.707658e-01 -5.212957e-01 9.023063e-01 > Atom coordinates: 5 H 3.500643e+00 9.840015e-01 -1.704321e+00 1.852460e+00 5.207111e-01 -9.018876e-01 > Atom coordinates: 6 H 3.459212e+00 9.915684e-01 1.721912e+00 1.830536e+00 5.247154e-01 9.111965e-01 > Atom coordinates: 7 H 3.515974e+00 -1.968173e+00 -1.481149e-06 1.860573e+00 -1.041512e+00 -7.837904e-07 < Center of Mass: 1.409688e+00 4.008515e-03 9.965585e-04 7.459748e-01 2.121215e-03 5.273560e-04 > Center of Mass: 1.409688e+00 4.008513e-03 9.965584e-04 7.459748e-01 2.121214e-03 5.273560e-04 < Atom momenta: 0 C 2.393564e-03 -1.222232e-03 -2.333541e-04 1.994406e-01 -1.018409e-01 -1.944393e-02 < Atom momenta: 1 C -2.608760e-03 7.092939e-04 6.273824e-06 -2.173715e-01 5.910098e-02 5.227582e-04 < Atom momenta: 2 H -6.277903e-04 6.769643e-04 -1.294018e-05 -5.230980e-02 5.640716e-02 -1.078224e-03 < Atom momenta: 3 H -2.672684e-04 2.484570e-04 3.757487e-04 -2.226979e-02 2.070235e-02 3.130877e-02 < Atom momenta: 4 H -3.841251e-04 9.546359e-05 -1.415550e-04 -3.200672e-02 7.954379e-03 -1.179489e-02 < Atom momenta: 5 H 4.689417e-04 -3.790299e-05 -1.783059e-05 3.907395e-02 -3.158217e-03 -1.485710e-03 < Atom momenta: 6 H 5.131757e-04 -3.899568e-05 2.059005e-05 4.275969e-02 -3.249263e-03 1.715639e-03 < Atom momenta: 7 H 5.122625e-04 -4.310479e-04 3.067338e-06 4.268360e-02 -3.591650e-02 2.555819e-04 > Atom momenta: 0 C -2.293536e-03 1.773776e-03 -8.689069e-05 -1.911058e-01 1.477975e-01 -7.240053e-03 > Atom momenta: 1 C 1.401235e-02 -7.136533e-04 -7.560669e-06 1.167561e+00 -5.946423e-02 -6.299828e-04 > Atom momenta: 2 H -1.474978e-02 1.826361e-02 -8.925251e-05 -1.229006e+00 1.521791e+00 -7.436848e-03 > Atom momenta: 3 H -1.516546e-02 -9.634889e-03 -1.419647e-02 -1.263642e+00 -8.028145e-01 -1.182902e+00 > Atom momenta: 4 H -1.542341e-02 -9.980513e-03 1.421816e-02 -1.285135e+00 -8.316132e-01 1.184709e+00 > Atom momenta: 5 H 1.128419e-02 1.432071e-02 -2.391579e-02 9.402402e-01 1.193255e+00 -1.992752e+00 > Atom momenta: 6 H 1.079715e-02 1.440616e-02 2.409363e-02 8.996583e-01 1.200374e+00 2.007570e+00 > Atom momenta: 7 H 1.153850e-02 -2.843520e-02 -1.582643e-05 9.614301e-01 -2.369326e+00 -1.318716e-03 < Energy of MO: 0 occ -1.267333e+00 -3.448617e+01 < Energy of MO: 1 occ -8.274383e-01 -2.251592e+01 < Energy of MO: 2 occ -5.676689e-01 -1.544718e+01 < Energy of MO: 3 occ -5.623184e-01 -1.530159e+01 < Energy of MO: 4 occ -4.990400e-01 -1.357968e+01 < Energy of MO: 5 occ -4.427948e-01 -1.204916e+01 < Energy of MO: 6 occ -4.364660e-01 -1.187694e+01 < Energy of MO: 7 unocc 1.458214e-01 3.968035e+00 < Energy of MO: 8 unocc 1.466681e-01 3.991075e+00 < Energy of MO: 9 unocc 1.509413e-01 4.107354e+00 < Energy of MO: 10 unocc 1.540632e-01 4.192307e+00 < Energy of MO: 11 unocc 1.736482e-01 4.725245e+00 < Energy of MO: 12 unocc 1.783166e-01 4.852280e+00 < Energy of MO: 13 unocc 1.840154e-01 5.007355e+00 > Energy of MO: 0 occ -3.504682e+00 -9.536802e+01 > Energy of MO: 1 occ -3.061381e+00 -8.330509e+01 > Energy of MO: 2 occ -2.781773e+00 -7.569650e+01 > Energy of MO: 3 occ -2.779940e+00 -7.564662e+01 > Energy of MO: 4 occ -2.685452e+00 -7.307545e+01 > Energy of MO: 5 occ -2.626939e+00 -7.148323e+01 > Energy of MO: 6 occ -2.559359e+00 -6.964427e+01 > Energy of MO: 7 unocc -2.498996e+00 -6.800168e+01 > Energy of MO: 8 unocc -2.479658e+00 -6.747548e+01 > Energy of MO: 9 unocc -2.477663e+00 -6.742117e+01 > Energy of MO: 10 unocc -2.415866e+00 -6.573958e+01 > Energy of MO: 11 unocc -2.076400e+00 -5.650216e+01 > Energy of MO: 12 unocc -2.020087e+00 -5.496980e+01 > Energy of MO: 13 unocc -2.000952e+00 -5.444910e+01 < Electronic energy(SCF): -1.212597e+01 -3.299669e+02 > Electronic energy(SCF): 4.111603e+00 1.118833e+02 < Core repulsion energy: 2.185468e+01 5.947008e+02 > Core repulsion energy: 2.182791e+01 5.939725e+02 < Total Dipole moment(SCF): -1.748084e-02 -3.261663e-02 -1.359581e-02 3.942423e-02 -4.443187e-02 -8.290322e-02 -3.455711e-02 1.002064e-01 > Total Dipole moment(SCF): 6.589089e+00 -1.649605e-01 -1.817177e-02 6.591178e+00 1.674780e+01 -4.192879e-01 -4.618805e-02 1.675311e+01 < Electronic Dipole moment(SCF): 1.017590e-02 -2.135297e-02 5.167498e-04 2.365936e-02 2.586456e-02 -5.427385e-02 1.313447e-03 6.013611e-02 > Electronic Dipole moment(SCF): 6.618419e+00 -1.534763e-01 -4.040631e-03 6.620199e+00 1.682235e+01 -3.900979e-01 -1.027026e-02 1.682687e+01 < Core Dipole moment: -2.765674e-02 -1.126366e-02 -1.411256e-02 3.302922e-02 -7.029643e-02 -2.862936e-02 -3.587055e-02 8.395192e-02 > Core Dipole moment: -2.933001e-02 -1.148421e-02 -1.413114e-02 3.452283e-02 -7.454946e-02 -2.918997e-02 -3.591779e-02 8.774829e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.174037e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.159594e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 4.160300e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 3.676911e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 3.744676e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 3.752534e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 3.744136e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 4.257749e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -6.738193e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.527860e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Excitation energies: 1 2.692421e-01 7.326508e+00 -6.094267e-01 (6 -> 8) < Excitation energies: 2 2.853566e-01 7.765009e+00 8.575775e-01 (6 -> 7) < Excitation energies: 3 2.895681e-01 7.879613e+00 -7.903693e-01 (5 -> 7) < Excitation energies: 4 2.934317e-01 7.984746e+00 7.670058e-01 (6 -> 10) < Excitation energies: 5 2.951230e-01 8.030771e+00 5.756707e-01 (6 -> 12) < Excitation energies: 6 3.012249e-01 8.196812e+00 5.902745e-01 (5 -> 13) < Excitation energies: 7 3.232128e-01 8.795137e+00 7.113058e-01 (6 -> 9) < Excitation energies: 8 3.247726e-01 8.837583e+00 8.514946e-01 (4 -> 7) < Excitation energies: 9 3.350542e-01 9.117362e+00 8.498793e-01 (6 -> 11) < Excitation energies: 10 3.402893e-01 9.259817e+00 8.918826e-01 (5 -> 11) < Excitation energies: 11 3.425824e-01 9.322217e+00 5.915003e-01 (5 -> 9) < Excitation energies: 12 3.464540e-01 9.427569e+00 5.808070e-01 (5 -> 8) < Excitation energies: 13 3.490745e-01 9.498877e+00 6.902776e-01 (5 -> 12) < Excitation energies: 14 3.606780e-01 9.814625e+00 5.941442e-01 (6 -> 12) < Excitation energies: 15 3.618291e-01 9.845951e+00 6.406703e-01 (6 -> 13) < Excitation energies: 16 3.880034e-01 1.055819e+01 8.837522e-01 (4 -> 8) < Excitation energies: 17 3.940806e-01 1.072357e+01 9.002066e-01 (4 -> 9) < Excitation energies: 18 4.002297e-01 1.089089e+01 8.971272e-01 (4 -> 10) < Excitation energies: 19 4.018662e-01 1.093542e+01 9.720967e-01 (4 -> 12) < Excitation energies: 20 4.052686e-01 1.102801e+01 9.666561e-01 (4 -> 13) < Excitation energies: 21 4.123176e-01 1.121982e+01 8.585596e-01 (4 -> 11) < Excitation energies: 22 4.336870e-01 1.180132e+01 -7.765407e-01 (3 -> 7) < Excitation energies: 23 4.391882e-01 1.195101e+01 7.679362e-01 (2 -> 7) < Excitation energies: 24 4.635250e-01 1.261326e+01 8.274066e-01 (3 -> 8) < Excitation energies: 25 4.691194e-01 1.276549e+01 7.573184e-01 (3 -> 9) < Excitation energies: 26 4.719690e-01 1.284303e+01 7.530637e-01 (2 -> 8) < Excitation energies: 27 4.755615e-01 1.294079e+01 8.435647e-01 (2 -> 9) < Excitation energies: 28 4.765297e-01 1.296714e+01 8.276821e-01 (3 -> 10) < Excitation energies: 29 4.811551e-01 1.309300e+01 6.630884e-01 (2 -> 10) < Excitation energies: 30 4.873641e-01 1.326196e+01 5.363033e-01 (3 -> 12) < Excitation energies: 31 4.887739e-01 1.330032e+01 7.911777e-01 (3 -> 11) < Excitation energies: 32 4.931871e-01 1.342041e+01 8.266280e-01 (2 -> 11) < Excitation energies: 33 4.949704e-01 1.346894e+01 -7.420233e-01 (2 -> 12) < Excitation energies: 34 5.032737e-01 1.369488e+01 7.214462e-01 (2 -> 13) < Excitation energies: 35 5.036287e-01 1.370454e+01 6.328297e-01 (3 -> 13) < Excitation energies: 36 7.092462e-01 1.929972e+01 9.180126e-01 (1 -> 7) < Excitation energies: 37 7.140370e-01 1.943009e+01 9.312450e-01 (1 -> 8) < Excitation energies: 38 7.171533e-01 1.951489e+01 9.466763e-01 (1 -> 9) < Excitation energies: 39 7.269495e-01 1.978146e+01 9.551115e-01 (1 -> 10) < Excitation energies: 40 7.439494e-01 2.024405e+01 9.833028e-01 (1 -> 12) < Excitation energies: 41 7.468256e-01 2.032232e+01 9.739570e-01 (1 -> 11) < Excitation energies: 42 7.477747e-01 2.034815e+01 9.751903e-01 (1 -> 13) < Excitation energies: 43 1.107613e+00 3.013993e+01 -7.761725e-01 (0 -> 7) < Excitation energies: 44 1.148993e+00 3.126594e+01 9.360804e-01 (0 -> 8) < Excitation energies: 45 1.152975e+00 3.137430e+01 9.470608e-01 (0 -> 9) < Excitation energies: 46 1.162334e+00 3.162897e+01 9.562501e-01 (0 -> 10) < Excitation energies: 47 1.171332e+00 3.187381e+01 8.385748e-01 (0 -> 11) < Excitation energies: 48 1.176318e+00 3.200951e+01 9.933816e-01 (0 -> 12) < Excitation energies: 49 1.181403e+00 3.214788e+01 9.928432e-01 (0 -> 13) > Excitation energies: 1 -5.286820e-02 -1.438628e+00 1.221298e-03 (6 -> 7) > Excitation energies: 2 -3.774621e-02 -1.027135e+00 2.872466e-02 (6 -> 7) > Excitation energies: 3 -1.800621e-02 -4.899778e-01 2.196998e-02 (6 -> 8) > Excitation energies: 4 2.721162e-02 7.404718e-01 9.725418e-01 (6 -> 7) > Excitation energies: 5 4.188517e-02 1.139763e+00 9.430901e-01 (6 -> 8) > Excitation energies: 6 4.296206e-02 1.169067e+00 9.432704e-01 (6 -> 9) > Excitation energies: 7 8.190254e-02 2.228699e+00 2.233034e-02 (6 -> 7) > Excitation energies: 8 8.477052e-02 2.306742e+00 9.583090e-02 (6 -> 7) > Excitation energies: 9 1.541818e-01 4.195534e+00 8.886324e-02 (6 -> 11) > Excitation energies: 10 1.907285e-01 5.190028e+00 3.874807e-02 (6 -> 8) > Excitation energies: 11 1.922928e-01 5.232594e+00 4.036611e-02 (6 -> 9) > Excitation energies: 12 2.037775e-01 5.545113e+00 1.625919e-01 (6 -> 10) > Excitation energies: 13 2.587354e-01 7.040605e+00 9.190189e-01 (5 -> 11) > Excitation energies: 14 2.776833e-01 7.556207e+00 5.463965e-02 (5 -> 11) > Excitation energies: 15 2.806468e-01 7.636850e+00 1.116218e-01 (5 -> 11) > Excitation energies: 16 2.987350e-01 8.129058e+00 3.064640e-01 (5 -> 12) > Excitation energies: 17 3.001423e-01 8.167352e+00 6.790468e-01 (5 -> 12) > Excitation energies: 18 3.008311e-01 8.186096e+00 -1.367888e-01 (5 -> 13) > Excitation energies: 19 3.011316e-01 8.194275e+00 5.531631e-01 (5 -> 12) > Excitation energies: 20 3.027021e-01 8.237008e+00 2.638409e-01 (5 -> 13) > Excitation energies: 21 3.033254e-01 8.253970e+00 6.499813e-01 (5 -> 13) > Excitation energies: 22 3.392963e-01 9.232795e+00 5.634721e-01 (6 -> 11) > Excitation energies: 23 3.490620e-01 9.498536e+00 9.259561e-01 (6 -> 12) > Excitation energies: 24 3.626204e-01 9.867483e+00 8.819644e-02 (5 -> 10) > Excitation energies: 25 3.682420e-01 1.002045e+01 8.805192e-01 (6 -> 13) > Excitation energies: 26 4.117234e-01 1.120365e+01 6.091024e-01 (6 -> 11) > Excitation energies: 27 4.884778e-01 1.329226e+01 2.624110e-01 (4 -> 11) > Excitation energies: 28 5.311451e-01 1.445331e+01 1.705632e-01 (4 -> 12) > Excitation energies: 29 5.482503e-01 1.491877e+01 8.304744e-02 (4 -> 11) > Excitation energies: 30 5.493713e-01 1.494927e+01 4.414656e-02 (4 -> 11) > Excitation energies: 31 5.600455e-01 1.523973e+01 9.234039e-01 (4 -> 11) > Excitation energies: 32 5.873247e-01 1.598205e+01 9.209842e-01 (4 -> 12) > Excitation energies: 33 6.045400e-01 1.645050e+01 9.244997e-01 (4 -> 13) > Excitation energies: 34 6.968286e-01 1.896182e+01 7.347159e-01 (3 -> 11) > Excitation energies: 35 7.021793e-01 1.910743e+01 7.335815e-01 (2 -> 11) > Excitation energies: 36 7.549625e-01 2.054374e+01 7.946080e-01 (3 -> 12) > Excitation energies: 37 7.584208e-01 2.063785e+01 7.937137e-01 (2 -> 12) > Excitation energies: 38 7.720619e-01 2.100904e+01 -7.295106e-01 (3 -> 13) > Excitation energies: 39 7.776556e-01 2.116125e+01 7.282071e-01 (2 -> 13) > Excitation energies: 40 8.679405e-01 2.361805e+01 9.342317e-01 (1 -> 11) > Excitation energies: 41 8.919261e-01 2.427074e+01 9.435929e-01 (1 -> 12) > Excitation energies: 42 9.109985e-01 2.478973e+01 9.223389e-01 (1 -> 13) > Excitation energies: 43 9.775377e-01 2.660037e+01 9.743371e-01 (0 -> 7) > Excitation energies: 44 1.007811e+00 2.742414e+01 9.934127e-01 (0 -> 8) > Excitation energies: 45 1.009436e+00 2.746837e+01 9.940995e-01 (0 -> 9) > Excitation energies: 46 1.043609e+00 2.839828e+01 9.849284e-01 (0 -> 10) > Excitation energies: 47 1.381033e+00 3.758013e+01 9.849486e-01 (0 -> 11) > Excitation energies: 48 1.426349e+00 3.881325e+01 9.786347e-01 (0 -> 12) > Excitation energies: 49 1.444887e+00 3.931770e+01 9.771031e-01 (0 -> 13) < Total dipole moment: 0 -1.748084e-02 -3.261663e-02 -1.359581e-02 3.942423e-02 -4.443187e-02 -8.290322e-02 -3.455711e-02 1.002064e-01 < Total dipole moment: 1 -2.476177e-02 -8.167742e-02 -1.659226e-02 8.694625e-02 -6.293816e-02 -2.076033e-01 -4.217334e-02 2.209954e-01 < Total dipole moment: 2 -3.853994e-02 -3.834490e-02 -3.535501e-02 6.485087e-02 -9.795877e-02 -9.746303e-02 -8.986349e-02 1.648345e-01 < Total dipole moment: 3 -9.103444e-02 -5.121152e-02 -4.010830e-02 1.118864e-01 -2.313865e-01 -1.301667e-01 -1.019452e-01 2.843869e-01 < Total dipole moment: 4 1.040675e-01 8.479007e-02 2.361838e-02 1.362983e-01 2.645132e-01 2.155149e-01 6.003194e-02 3.464358e-01 < Total dipole moment: 5 6.117769e-02 4.019689e-02 9.200698e-03 7.377772e-02 1.554982e-01 1.021703e-01 2.338585e-02 1.875243e-01 < Total dipole moment: 6 1.575122e-02 2.950655e-02 5.747433e-03 3.393774e-02 4.003562e-02 7.499817e-02 1.460852e-02 8.626115e-02 < Total dipole moment: 7 -1.876389e-02 -1.123763e-01 -9.744331e-03 1.143480e-01 -4.769306e-02 -2.856321e-01 -2.476762e-02 2.906437e-01 < Total dipole moment: 8 -1.016160e-01 -6.546052e-02 -5.426678e-02 1.324982e-01 -2.582822e-01 -1.663841e-01 -1.379324e-01 3.367769e-01 < Total dipole moment: 9 1.868432e-02 -1.610778e-02 -4.851452e-03 2.514161e-02 4.749081e-02 -4.094189e-02 -1.233116e-02 6.390362e-02 < Total dipole moment: 10 -3.564586e-02 -3.164296e-02 -5.675623e-03 4.800122e-02 -9.060276e-02 -8.042839e-02 -1.442600e-02 1.220070e-01 < Total dipole moment: 11 -4.586912e-02 -1.011228e-01 -1.989256e-02 1.128074e-01 -1.165877e-01 -2.570286e-01 -5.056184e-02 2.867279e-01 < Total dipole moment: 12 -2.255797e-02 -8.347154e-02 -1.789477e-02 8.829826e-02 -5.733664e-02 -2.121635e-01 -4.548398e-02 2.244318e-01 < Total dipole moment: 13 1.790712e-02 -2.103286e-02 -2.130579e-03 2.770533e-02 4.551537e-02 -5.346021e-02 -5.415392e-03 7.041995e-02 < Total dipole moment: 14 4.496620e-02 1.909624e-02 8.366164e-03 4.956428e-02 1.142927e-01 4.853781e-02 2.126467e-02 1.259799e-01 < Total dipole moment: 15 4.698064e-02 8.114429e-03 7.113901e-03 4.820406e-02 1.194129e-01 2.062483e-02 1.808174e-02 1.225225e-01 < Total dipole moment: 16 -6.403903e-02 -5.455961e-02 -5.515060e-02 1.005949e-01 -1.627710e-01 -1.386767e-01 -1.401789e-01 2.556868e-01 < Total dipole moment: 17 -5.651686e-02 -1.846108e-01 -7.275063e-03 1.932051e-01 -1.436516e-01 -4.692339e-01 -1.849137e-02 4.910786e-01 < Total dipole moment: 18 9.609881e-02 1.117499e-01 2.133672e-02 1.489238e-01 2.442589e-01 2.840401e-01 5.423255e-02 3.785265e-01 < Total dipole moment: 19 3.087063e-02 -2.605917e-02 -1.071432e-02 4.179560e-02 7.846532e-02 -6.623582e-02 -2.723309e-02 1.062339e-01 < Total dipole moment: 20 -3.151668e-02 -2.757702e-02 -1.559099e-02 4.468638e-02 -8.010743e-02 -7.009380e-02 -3.962836e-02 1.135815e-01 < Total dipole moment: 21 -4.532802e-02 -5.097628e-02 -2.237034e-02 7.178887e-02 -1.152124e-01 -1.295688e-01 -5.685974e-02 1.824692e-01 < Total dipole moment: 22 -1.364860e-01 -6.838418e-02 -3.615857e-02 1.568829e-01 -3.469128e-01 -1.738153e-01 -9.190595e-02 3.987567e-01 < Total dipole moment: 23 -7.999223e-02 -3.553503e-02 -5.059725e-02 1.011018e-01 -2.033200e-01 -9.032106e-02 -1.286054e-01 2.569752e-01 < Total dipole moment: 24 -8.584669e-02 -5.939191e-02 -3.674272e-02 1.106665e-01 -2.182006e-01 -1.509592e-01 -9.339069e-02 2.812863e-01 < Total dipole moment: 25 -7.572384e-02 -1.361499e-01 -9.477694e-03 1.560792e-01 -1.924708e-01 -3.460586e-01 -2.408990e-02 3.967139e-01 < Total dipole moment: 26 -6.071555e-02 -6.713693e-02 -3.836624e-02 9.831436e-02 -1.543236e-01 -1.706451e-01 -9.751727e-02 2.498902e-01 < Total dipole moment: 27 -5.177858e-02 -1.442806e-01 -1.119602e-02 1.536986e-01 -1.316080e-01 -3.667249e-01 -2.845744e-02 3.906631e-01 < Total dipole moment: 28 3.554191e-02 6.734911e-02 2.438671e-02 7.996150e-02 9.033854e-02 1.711844e-01 6.198484e-02 2.032419e-01 < Total dipole moment: 29 3.954311e-02 5.495206e-02 5.294184e-03 6.790740e-02 1.005086e-01 1.396742e-01 1.345648e-02 1.726034e-01 < Total dipole moment: 30 8.232274e-03 1.898639e-02 -1.418871e-04 2.069477e-02 2.092436e-02 4.825860e-02 -3.606412e-04 5.260087e-02 < Total dipole moment: 31 -6.889869e-02 -3.270746e-02 -8.050875e-03 7.669175e-02 -1.751230e-01 -8.313410e-02 -2.046329e-02 1.949310e-01 < Total dipole moment: 32 -2.986524e-02 -5.417888e-03 -2.316403e-02 3.818191e-02 -7.590988e-02 -1.377090e-02 -5.887711e-02 9.704875e-02 < Total dipole moment: 33 -1.364822e-02 -2.119425e-02 -1.103533e-02 2.751815e-02 -3.469032e-02 -5.387042e-02 -2.804903e-02 6.994418e-02 < Total dipole moment: 34 -2.246994e-02 -1.298707e-02 -1.061755e-02 2.804094e-02 -5.711290e-02 -3.300985e-02 -2.698712e-02 7.127299e-02 < Total dipole moment: 35 -2.364910e-02 -1.590260e-02 -7.680116e-03 2.951537e-02 -6.011003e-02 -4.042039e-02 -1.952091e-02 7.502059e-02 < Total dipole moment: 36 -8.031881e-02 -6.304197e-02 -5.609515e-02 1.164992e-01 -2.041501e-01 -1.602367e-01 -1.425797e-01 2.961115e-01 < Total dipole moment: 37 -3.961389e-02 -5.085997e-02 -5.457038e-02 8.446256e-02 -1.006885e-01 -1.292732e-01 -1.387041e-01 2.146825e-01 < Total dipole moment: 38 -2.192342e-02 -1.940131e-01 5.645906e-04 1.952486e-01 -5.572379e-02 -4.931322e-01 1.435046e-03 4.962726e-01 < Total dipole moment: 39 1.352609e-01 1.276344e-01 2.849069e-02 1.881430e-01 3.437991e-01 3.244145e-01 7.241611e-02 4.782119e-01 < Total dipole moment: 40 6.047490e-02 -2.430545e-02 -6.964268e-03 6.554746e-02 1.537119e-01 -6.177830e-02 -1.770141e-02 1.666051e-01 < Total dipole moment: 41 -1.177017e-03 -3.513170e-02 -1.077315e-02 3.676523e-02 -2.991679e-03 -8.929589e-02 -2.738262e-02 9.344792e-02 < Total dipole moment: 42 -1.223831e-03 -2.698708e-02 -1.071676e-02 2.906285e-02 -3.110669e-03 -6.859432e-02 -2.723929e-02 7.387040e-02 < Total dipole moment: 43 -1.147715e-01 -8.526761e-02 -5.622412e-02 1.536367e-01 -2.917202e-01 -2.167287e-01 -1.429075e-01 3.905055e-01 < Total dipole moment: 44 -9.461157e-02 -7.675195e-02 -6.747197e-02 1.392648e-01 -2.404787e-01 -1.950840e-01 -1.714967e-01 3.539758e-01 < Total dipole moment: 45 -7.283238e-02 -2.170967e-01 -1.074771e-02 2.292402e-01 -1.851215e-01 -5.518050e-01 -2.731796e-02 5.826706e-01 < Total dipole moment: 46 8.216606e-02 9.917483e-02 1.690416e-02 1.298948e-01 2.088453e-01 2.520773e-01 4.296609e-02 3.301597e-01 < Total dipole moment: 47 -7.818807e-02 -6.822261e-02 -3.623975e-02 1.099137e-01 -1.987343e-01 -1.734046e-01 -9.211227e-02 2.793728e-01 < Total dipole moment: 48 7.903784e-03 -5.048460e-02 -1.869767e-02 5.441293e-02 2.008942e-02 -1.283191e-01 -4.752476e-02 1.383039e-01 < Total dipole moment: 49 -5.462987e-02 -5.060000e-02 -2.304673e-02 7.794828e-02 -1.388553e-01 -1.286124e-01 -5.857895e-02 1.981248e-01 > Total dipole moment: 0 6.589089e+00 -1.649605e-01 -1.817177e-02 6.591178e+00 1.674780e+01 -4.192879e-01 -4.618805e-02 1.675311e+01 > Total dipole moment: 1 6.589090e+00 -1.649605e-01 -1.817176e-02 6.591180e+00 1.674780e+01 -4.192879e-01 -4.618803e-02 1.675311e+01 > Total dipole moment: 2 6.589914e+00 -1.649643e-01 -1.816667e-02 6.592004e+00 1.674989e+01 -4.192975e-01 -4.617509e-02 1.675521e+01 > Total dipole moment: 3 6.589718e+00 -1.649764e-01 -1.817608e-02 6.591807e+00 1.674939e+01 -4.193282e-01 -4.619899e-02 1.675471e+01 > Total dipole moment: 4 7.531760e+00 -1.691986e-01 -1.229570e-02 7.533670e+00 1.914383e+01 -4.300600e-01 -3.125257e-02 1.914868e+01 > Total dipole moment: 5 7.694676e+00 -1.972952e-01 -2.729548e-02 7.697253e+00 1.955792e+01 -5.014745e-01 -6.937821e-02 1.956447e+01 > Total dipole moment: 6 7.690684e+00 -2.016264e-01 -2.055784e-02 7.693354e+00 1.954777e+01 -5.124833e-01 -5.225283e-02 1.955456e+01 > Total dipole moment: 7 6.589616e+00 -1.649816e-01 -1.817105e-02 6.591706e+00 1.674914e+01 -4.193415e-01 -4.618621e-02 1.675445e+01 > Total dipole moment: 8 6.599324e+00 -1.653305e-01 -1.813420e-02 6.601420e+00 1.677381e+01 -4.202283e-01 -4.609255e-02 1.677914e+01 > Total dipole moment: 9 6.584976e+00 -1.682509e-01 -1.842978e-02 6.587151e+00 1.673734e+01 -4.276513e-01 -4.684383e-02 1.674287e+01 > Total dipole moment: 10 6.591125e+00 -1.650222e-01 -1.818937e-02 6.593215e+00 1.675297e+01 -4.194446e-01 -4.623278e-02 1.675828e+01 > Total dipole moment: 11 6.591385e+00 -1.650320e-01 -1.817439e-02 6.593476e+00 1.675363e+01 -4.194696e-01 -4.619469e-02 1.675895e+01 > Total dipole moment: 12 6.560412e+00 -1.722871e-01 -1.937772e-02 6.562702e+00 1.667491e+01 -4.379101e-01 -4.925325e-02 1.668073e+01 > Total dipole moment: 13 6.492071e+00 -5.531638e-01 -4.291764e-02 6.515737e+00 1.650120e+01 -1.406002e+00 -1.090858e-01 1.656135e+01 > Total dipole moment: 14 6.589084e+00 -1.662665e-01 -1.825649e-02 6.591206e+00 1.674778e+01 -4.226073e-01 -4.640338e-02 1.675318e+01 > Total dipole moment: 15 6.590559e+00 -1.675857e-01 -1.850691e-02 6.592715e+00 1.675153e+01 -4.259606e-01 -4.703987e-02 1.675701e+01 > Total dipole moment: 16 6.613372e+00 -2.140390e-01 -1.704189e-02 6.616856e+00 1.680952e+01 -5.440330e-01 -4.331618e-02 1.681837e+01 > Total dipole moment: 17 6.697037e+00 -4.202044e-01 -1.247980e-02 6.710219e+00 1.702217e+01 -1.068053e+00 -3.172049e-02 1.705568e+01 > Total dipole moment: 18 6.592884e+00 -1.560279e-01 -1.808113e-02 6.594754e+00 1.675744e+01 -3.965835e-01 -4.595765e-02 1.676220e+01 > Total dipole moment: 19 6.651618e+00 -3.254621e-01 -1.470254e-02 6.659592e+00 1.690673e+01 -8.272422e-01 -3.737014e-02 1.692700e+01 > Total dipole moment: 20 6.578694e+00 -1.175269e-01 -1.875635e-02 6.579770e+00 1.672138e+01 -2.987236e-01 -4.767389e-02 1.672411e+01 > Total dipole moment: 21 6.430453e+00 1.818630e-01 -2.582998e-02 6.433076e+00 1.634459e+01 4.622496e-01 -6.565328e-02 1.635125e+01 > Total dipole moment: 22 6.387372e+00 -2.140597e-01 -2.861142e-02 6.391021e+00 1.623508e+01 -5.440855e-01 -7.272300e-02 1.624436e+01 > Total dipole moment: 23 6.343436e+00 -6.815472e-01 -1.039224e-02 6.379953e+00 1.612341e+01 -1.732321e+00 -2.641445e-02 1.621623e+01 > Total dipole moment: 24 6.584177e+00 -1.653219e-01 -1.850700e-02 6.586279e+00 1.673531e+01 -4.202065e-01 -4.704012e-02 1.674065e+01 > Total dipole moment: 25 6.249763e+00 7.807658e-01 -1.695336e-02 6.298366e+00 1.588532e+01 1.984509e+00 -4.309116e-02 1.600885e+01 > Total dipole moment: 26 6.123932e+00 -2.240262e-01 -3.632042e-02 6.128136e+00 1.556548e+01 -5.694178e-01 -9.231731e-02 1.557617e+01 > Total dipole moment: 27 6.503316e+00 -2.012697e-01 -2.075316e-02 6.506462e+00 1.652978e+01 -5.115767e-01 -5.274929e-02 1.653778e+01 > Total dipole moment: 28 6.524209e+00 -1.926155e-01 -1.885613e-02 6.527079e+00 1.658289e+01 -4.895798e-01 -4.792751e-02 1.659018e+01 > Total dipole moment: 29 6.580794e+00 -1.687259e-01 -1.840130e-02 6.582983e+00 1.672671e+01 -4.288586e-01 -4.677145e-02 1.673228e+01 > Total dipole moment: 30 6.584337e+00 -1.668351e-01 -1.830366e-02 6.586476e+00 1.673572e+01 -4.240526e-01 -4.652327e-02 1.674116e+01 > Total dipole moment: 31 5.551902e+00 -5.497684e-01 -4.500551e-02 5.579238e+00 1.411153e+01 -1.397372e+00 -1.143926e-01 1.418101e+01 > Total dipole moment: 32 5.889864e+00 -6.385248e-01 -9.045581e-03 5.924381e+00 1.497054e+01 -1.622968e+00 -2.299158e-02 1.505828e+01 > Total dipole moment: 33 5.732014e+00 7.620125e-01 -1.555120e-02 5.782464e+00 1.456933e+01 1.936843e+00 -3.952722e-02 1.469756e+01 > Total dipole moment: 34 5.228067e+00 -6.320530e-01 -4.787345e-02 5.266352e+00 1.328842e+01 -1.606519e+00 -1.216822e-01 1.338574e+01 > Total dipole moment: 35 5.235587e+00 -6.323677e-01 -4.763295e-02 5.273853e+00 1.330754e+01 -1.607319e+00 -1.210709e-01 1.340480e+01 > Total dipole moment: 36 5.621984e+00 -6.666918e-01 -6.791957e-03 5.661381e+00 1.428966e+01 -1.694562e+00 -1.726344e-02 1.438980e+01 > Total dipole moment: 37 5.629407e+00 -6.690673e-01 -5.768493e-03 5.669030e+00 1.430853e+01 -1.700600e+00 -1.466205e-02 1.440924e+01 > Total dipole moment: 38 5.477919e+00 8.664995e-01 -1.287508e-02 5.546042e+00 1.392348e+01 2.202422e+00 -3.272518e-02 1.409664e+01 > Total dipole moment: 39 5.486696e+00 8.667769e-01 -1.263760e-02 5.554754e+00 1.394579e+01 2.203128e+00 -3.212158e-02 1.411878e+01 > Total dipole moment: 40 5.933340e+00 -5.839356e-01 -4.481468e-02 5.962173e+00 1.508105e+01 -1.484217e+00 -1.139076e-01 1.515434e+01 > Total dipole moment: 41 6.241419e+00 -6.606224e-01 -7.108599e-03 6.276288e+00 1.586411e+01 -1.679135e+00 -1.806826e-02 1.595274e+01 > Total dipole moment: 42 6.107786e+00 7.533039e-01 -1.449251e-02 6.154082e+00 1.552445e+01 1.914708e+00 -3.683628e-02 1.564212e+01 > Total dipole moment: 43 7.165935e+00 -1.640787e-01 -9.447677e-03 7.167819e+00 1.821399e+01 -4.170464e-01 -2.401360e-02 1.821878e+01 > Total dipole moment: 44 7.322111e+00 -1.830972e-01 -2.432079e-02 7.324440e+00 1.861095e+01 -4.653867e-01 -6.181730e-02 1.861687e+01 > Total dipole moment: 45 7.323551e+00 -1.885778e-01 -1.584435e-02 7.325996e+00 1.861461e+01 -4.793170e-01 -4.027232e-02 1.862083e+01 > Total dipole moment: 46 5.190812e+00 -3.324773e-01 -6.087238e-02 5.201805e+00 1.319373e+01 -8.450732e-01 -1.547222e-01 1.322167e+01 > Total dipole moment: 47 5.583154e+00 -6.397121e-01 -4.801638e-02 5.619889e+00 1.419097e+01 -1.625986e+00 -1.220455e-01 1.428434e+01 > Total dipole moment: 48 5.975713e+00 -6.792927e-01 -6.598654e-03 6.014202e+00 1.518875e+01 -1.726590e+00 -1.677211e-02 1.528658e+01 > Total dipole moment: 49 5.834192e+00 8.537630e-01 -1.319433e-02 5.896345e+00 1.482904e+01 2.170049e+00 -3.353665e-02 1.498702e+01 < Electronic dipole moment: 0 1.017590e-02 -2.135297e-02 5.167498e-04 2.365936e-02 2.586456e-02 -5.427385e-02 1.313447e-03 6.013611e-02 < Electronic dipole moment: 1 2.894967e-03 -7.041377e-02 -2.479705e-03 7.051687e-02 7.358273e-03 -1.789740e-01 -6.302783e-03 1.792360e-01 < Electronic dipole moment: 2 -1.088320e-02 -2.708124e-02 -2.124245e-02 3.609819e-02 -2.766234e-02 -6.883367e-02 -5.399294e-02 9.175248e-02 < Electronic dipole moment: 3 -6.337771e-02 -3.994786e-02 -2.599574e-02 7.929908e-02 -1.610901e-01 -1.015374e-01 -6.607460e-02 2.015582e-01 < Electronic dipole moment: 4 1.317242e-01 9.605373e-02 3.773094e-02 1.673356e-01 3.348096e-01 2.441443e-01 9.590250e-02 4.253248e-01 < Electronic dipole moment: 5 8.883442e-02 5.146054e-02 2.331326e-02 1.052770e-01 2.257946e-01 1.307997e-01 5.925640e-02 2.675875e-01 < Electronic dipole moment: 6 4.340796e-02 4.077020e-02 1.985999e-02 6.277642e-02 1.103321e-01 1.036275e-01 5.047907e-02 1.595618e-01 < Electronic dipole moment: 7 8.892846e-03 -1.011127e-01 4.368227e-03 1.015969e-01 2.260336e-02 -2.570028e-01 1.110293e-02 2.582337e-01 < Electronic dipole moment: 8 -7.395927e-02 -5.419687e-02 -4.015422e-02 1.000981e-01 -1.879857e-01 -1.377547e-01 -1.020619e-01 2.544241e-01 < Electronic dipole moment: 9 4.634105e-02 -4.844121e-03 9.261106e-03 4.750502e-02 1.177872e-01 -1.231253e-02 2.353939e-02 1.207457e-01 < Electronic dipole moment: 10 -7.989124e-03 -2.037930e-02 8.436936e-03 2.345899e-02 -2.030633e-02 -5.179903e-02 2.144456e-02 5.962681e-02 < Electronic dipole moment: 11 -1.821238e-02 -8.985915e-02 -5.779997e-03 9.186820e-02 -4.629127e-02 -2.283992e-01 -1.469129e-02 2.335057e-01 < Electronic dipole moment: 12 5.098772e-03 -7.220789e-02 -3.782212e-03 7.248643e-02 1.295979e-02 -1.835342e-01 -9.613425e-03 1.842422e-01 < Electronic dipole moment: 13 4.556386e-02 -9.769204e-03 1.198198e-02 4.811518e-02 1.158118e-01 -2.483085e-02 3.045516e-02 1.222966e-01 < Electronic dipole moment: 14 7.262293e-02 3.035989e-02 2.247872e-02 8.186029e-02 1.845891e-01 7.716717e-02 5.713523e-02 2.080681e-01 < Electronic dipole moment: 15 7.463737e-02 1.937808e-02 2.122646e-02 7.998006e-02 1.897093e-01 4.925419e-02 5.395229e-02 2.032891e-01 < Electronic dipole moment: 16 -3.638230e-02 -4.329595e-02 -4.103804e-02 6.987369e-02 -9.247459e-02 -1.100474e-01 -1.043083e-01 1.776012e-01 < Electronic dipole moment: 17 -2.886013e-02 -1.733471e-01 6.837496e-03 1.758661e-01 -7.335514e-02 -4.406045e-01 1.737919e-02 4.470071e-01 < Electronic dipole moment: 18 1.237555e-01 1.230136e-01 3.544928e-02 1.780574e-01 3.145553e-01 3.126695e-01 9.010310e-02 4.525768e-01 < Electronic dipole moment: 19 5.852736e-02 -1.479551e-02 3.398240e-03 6.046410e-02 1.487618e-01 -3.760645e-02 8.637467e-03 1.536844e-01 < Electronic dipole moment: 20 -3.859944e-03 -1.631336e-02 -1.478436e-03 1.682887e-02 -9.811001e-03 -4.146444e-02 -3.757809e-03 4.277472e-02 < Electronic dipole moment: 21 -1.767129e-02 -3.971262e-02 -8.257778e-03 4.424429e-02 -4.491594e-02 -1.009394e-01 -2.098918e-02 1.124578e-01 < Electronic dipole moment: 22 -1.088292e-01 -5.712052e-02 -2.204602e-02 1.248703e-01 -2.766163e-01 -1.451859e-01 -5.603539e-02 3.173886e-01 < Electronic dipole moment: 23 -5.233549e-02 -2.427138e-02 -3.648469e-02 6.825860e-02 -1.330236e-01 -6.169170e-02 -9.273486e-02 1.734961e-01 < Electronic dipole moment: 24 -5.818996e-02 -4.812825e-02 -2.263016e-02 7.883225e-02 -1.479041e-01 -1.223298e-01 -5.752013e-02 2.003716e-01 < Electronic dipole moment: 25 -4.806710e-02 -1.248863e-01 4.634865e-03 1.338974e-01 -1.221744e-01 -3.174293e-01 1.178065e-02 3.403332e-01 < Electronic dipole moment: 26 -3.305881e-02 -5.587327e-02 -2.425368e-02 6.930331e-02 -8.402713e-02 -1.420157e-01 -6.164672e-02 1.761515e-01 < Electronic dipole moment: 27 -2.412184e-02 -1.330170e-01 2.916541e-03 1.352179e-01 -6.131162e-02 -3.380955e-01 7.413109e-03 3.436898e-01 < Electronic dipole moment: 28 6.319865e-02 7.861277e-02 3.849927e-02 1.079640e-01 1.606350e-01 1.998138e-01 9.785539e-02 2.744172e-01 < Electronic dipole moment: 29 6.719985e-02 6.621572e-02 1.940674e-02 9.631699e-02 1.708050e-01 1.683036e-01 4.932703e-02 2.448134e-01 < Electronic dipole moment: 30 3.588901e-02 3.025005e-02 1.397067e-02 4.897209e-02 9.122079e-02 7.688796e-02 3.550991e-02 1.244747e-01 < Electronic dipole moment: 31 -4.124195e-02 -2.144381e-02 6.061684e-03 4.687728e-02 -1.048266e-01 -5.450474e-02 1.540727e-02 1.191502e-01 < Electronic dipole moment: 32 -2.208500e-03 5.845767e-03 -9.051472e-03 1.099907e-02 -5.613447e-03 1.485846e-02 -2.300655e-02 2.795686e-02 < Electronic dipole moment: 33 1.400852e-02 -9.930594e-03 3.077225e-03 1.744490e-02 3.560611e-02 -2.524106e-02 7.821528e-03 4.434053e-02 < Electronic dipole moment: 34 5.186797e-03 -1.723417e-03 3.495011e-03 6.487537e-03 1.318353e-02 -4.380491e-03 8.883433e-03 1.648968e-02 < Electronic dipole moment: 35 4.007638e-03 -4.638947e-03 6.432442e-03 8.885792e-03 1.018640e-02 -1.179103e-02 1.634964e-02 2.258544e-02 < Electronic dipole moment: 36 -5.266207e-02 -5.177831e-02 -4.198260e-02 8.495190e-02 -1.338537e-01 -1.316074e-01 -1.067091e-01 2.159262e-01 < Electronic dipole moment: 37 -1.195715e-02 -3.959632e-02 -4.045782e-02 5.785912e-02 -3.039206e-02 -1.006438e-01 -1.028335e-01 1.470632e-01 < Electronic dipole moment: 38 5.733316e-03 -1.827494e-01 1.467715e-02 1.834275e-01 1.457264e-02 -4.645028e-01 3.730560e-02 4.662263e-01 < Electronic dipole moment: 39 1.629177e-01 1.388981e-01 4.260324e-02 2.182885e-01 4.140955e-01 3.530438e-01 1.082867e-01 5.548342e-01 < Electronic dipole moment: 40 8.813163e-02 -1.304179e-02 7.148291e-03 8.937769e-02 2.240083e-01 -3.314894e-02 1.816915e-02 2.271755e-01 < Electronic dipole moment: 41 2.647972e-02 -2.386804e-02 3.339407e-03 3.580518e-02 6.730475e-02 -6.066653e-02 8.487929e-03 9.100770e-02 < Electronic dipole moment: 42 2.643291e-02 -1.572342e-02 3.395801e-03 3.094279e-02 6.718576e-02 -3.996496e-02 8.631267e-03 7.864873e-02 < Electronic dipole moment: 43 -8.711481e-02 -7.400395e-02 -4.211156e-02 1.218153e-01 -2.214238e-01 -1.880993e-01 -1.070369e-01 3.096236e-01 < Electronic dipole moment: 44 -6.695483e-02 -6.548830e-02 -5.335941e-02 1.077910e-01 -1.701822e-01 -1.664547e-01 -1.356261e-01 2.739774e-01 < Electronic dipole moment: 45 -4.517564e-02 -2.058331e-01 3.364849e-03 2.107592e-01 -1.148250e-01 -5.231756e-01 8.552594e-03 5.356964e-01 < Electronic dipole moment: 46 1.098228e-01 1.104385e-01 3.101672e-02 1.588072e-01 2.791418e-01 2.807067e-01 7.883665e-02 4.036478e-01 < Electronic dipole moment: 47 -5.053134e-02 -5.695895e-02 -2.212719e-02 7.929282e-02 -1.284379e-01 -1.447752e-01 -5.624172e-02 2.015423e-01 < Electronic dipole moment: 48 3.556052e-02 -3.922094e-02 -4.585116e-03 5.313997e-02 9.038585e-02 -9.968971e-02 -1.165420e-02 1.350684e-01 < Electronic dipole moment: 49 -2.697313e-02 -3.933635e-02 -8.934171e-03 4.852543e-02 -6.855888e-02 -9.998304e-02 -2.270840e-02 1.233394e-01 > Electronic dipole moment: 0 6.618419e+00 -1.534763e-01 -4.040631e-03 6.620199e+00 1.682235e+01 -3.900979e-01 -1.027026e-02 1.682687e+01 > Electronic dipole moment: 1 6.618420e+00 -1.534763e-01 -4.040622e-03 6.620201e+00 1.682235e+01 -3.900980e-01 -1.027024e-02 1.682687e+01 > Electronic dipole moment: 2 6.619244e+00 -1.534801e-01 -4.035530e-03 6.621025e+00 1.682444e+01 -3.901075e-01 -1.025730e-02 1.682897e+01 > Electronic dipole moment: 3 6.619048e+00 -1.534922e-01 -4.044935e-03 6.620828e+00 1.682394e+01 -3.901382e-01 -1.028120e-02 1.682847e+01 > Electronic dipole moment: 4 7.561090e+00 -1.577144e-01 1.835438e-03 7.562735e+00 1.921838e+01 -4.008700e-01 4.665219e-03 1.922256e+01 > Electronic dipole moment: 5 7.724006e+00 -1.858110e-01 -1.316434e-02 7.726252e+00 1.963247e+01 -4.722845e-01 -3.346042e-02 1.963818e+01 > Electronic dipole moment: 6 7.720014e+00 -1.901422e-01 -6.426698e-03 7.722358e+00 1.962232e+01 -4.832933e-01 -1.633504e-02 1.962828e+01 > Electronic dipole moment: 7 6.618946e+00 -1.534974e-01 -4.039906e-03 6.620727e+00 1.682369e+01 -3.901515e-01 -1.026842e-02 1.682821e+01 > Electronic dipole moment: 8 6.628654e+00 -1.538463e-01 -4.003057e-03 6.630441e+00 1.684836e+01 -3.910384e-01 -1.017476e-02 1.685290e+01 > Electronic dipole moment: 9 6.614306e+00 -1.567667e-01 -4.298635e-03 6.616165e+00 1.681189e+01 -3.984613e-01 -1.092604e-02 1.681662e+01 > Electronic dipole moment: 10 6.620455e+00 -1.535379e-01 -4.058229e-03 6.622236e+00 1.682752e+01 -3.902546e-01 -1.031499e-02 1.683205e+01 > Electronic dipole moment: 11 6.620715e+00 -1.535478e-01 -4.043243e-03 6.622497e+00 1.682818e+01 -3.902797e-01 -1.027690e-02 1.683271e+01 > Electronic dipole moment: 12 6.589742e+00 -1.608028e-01 -5.246575e-03 6.591706e+00 1.674946e+01 -4.087202e-01 -1.333546e-02 1.675445e+01 > Electronic dipole moment: 13 6.521402e+00 -5.416796e-01 -2.878650e-02 6.543923e+00 1.657575e+01 -1.376812e+00 -7.316800e-02 1.663300e+01 > Electronic dipole moment: 14 6.618414e+00 -1.547823e-01 -4.125348e-03 6.620225e+00 1.682233e+01 -3.934173e-01 -1.048559e-02 1.682694e+01 > Electronic dipole moment: 15 6.619889e+00 -1.561015e-01 -4.375764e-03 6.621731e+00 1.682608e+01 -3.967706e-01 -1.112208e-02 1.683076e+01 > Electronic dipole moment: 16 6.642702e+00 -2.025548e-01 -2.910751e-03 6.645790e+00 1.688407e+01 -5.148430e-01 -7.398393e-03 1.689192e+01 > Electronic dipole moment: 17 6.726367e+00 -4.087202e-01 1.651343e-03 6.738774e+00 1.709672e+01 -1.038863e+00 4.197296e-03 1.712826e+01 > Electronic dipole moment: 18 6.622214e+00 -1.445437e-01 -3.949984e-03 6.623792e+00 1.683199e+01 -3.673936e-01 -1.003986e-02 1.683600e+01 > Electronic dipole moment: 19 6.680948e+00 -3.139778e-01 -5.713967e-04 6.688321e+00 1.698128e+01 -7.980522e-01 -1.452346e-03 1.700002e+01 > Electronic dipole moment: 20 6.608024e+00 -1.060427e-01 -4.625207e-03 6.608876e+00 1.679592e+01 -2.695336e-01 -1.175611e-02 1.679809e+01 > Electronic dipole moment: 21 6.459783e+00 1.933472e-01 -1.169884e-02 6.462687e+00 1.641913e+01 4.914396e-01 -2.973549e-02 1.642651e+01 > Electronic dipole moment: 22 6.416702e+00 -2.025755e-01 -1.448028e-02 6.419915e+00 1.630963e+01 -5.148956e-01 -3.680521e-02 1.631780e+01 > Electronic dipole moment: 23 6.372766e+00 -6.700630e-01 3.738900e-03 6.407897e+00 1.619796e+01 -1.703131e+00 9.503337e-03 1.628725e+01 > Electronic dipole moment: 24 6.613507e+00 -1.538377e-01 -4.375862e-03 6.615298e+00 1.680986e+01 -3.910165e-01 -1.112233e-02 1.681441e+01 > Electronic dipole moment: 25 6.279093e+00 7.922500e-01 -2.822222e-03 6.328876e+00 1.595986e+01 2.013699e+00 -7.173373e-03 1.608640e+01 > Electronic dipole moment: 26 6.153262e+00 -2.125419e-01 -2.218927e-02 6.156971e+00 1.564003e+01 -5.402279e-01 -5.639952e-02 1.564946e+01 > Electronic dipole moment: 27 6.532646e+00 -1.897855e-01 -6.622022e-03 6.535405e+00 1.660433e+01 -4.823868e-01 -1.683150e-02 1.661135e+01 > Electronic dipole moment: 28 6.553539e+00 -1.811312e-01 -4.724987e-03 6.556043e+00 1.665744e+01 -4.603898e-01 -1.200972e-02 1.666380e+01 > Electronic dipole moment: 29 6.610124e+00 -1.572417e-01 -4.270156e-03 6.611996e+00 1.680126e+01 -3.996686e-01 -1.085366e-02 1.680602e+01 > Electronic dipole moment: 30 6.613667e+00 -1.553509e-01 -4.172518e-03 6.615493e+00 1.681027e+01 -3.948626e-01 -1.060548e-02 1.681491e+01 > Electronic dipole moment: 31 5.581232e+00 -5.382842e-01 -3.087437e-02 5.607215e+00 1.418608e+01 -1.368182e+00 -7.847483e-02 1.425212e+01 > Electronic dipole moment: 32 5.919194e+00 -6.270406e-01 5.085561e-03 5.952316e+00 1.504509e+01 -1.593778e+00 1.292621e-02 1.512928e+01 > Electronic dipole moment: 33 5.761344e+00 7.734967e-01 -1.420060e-03 5.813036e+00 1.464388e+01 1.966033e+00 -3.609433e-03 1.477527e+01 > Electronic dipole moment: 34 5.257397e+00 -6.205687e-01 -3.374231e-02 5.294003e+00 1.336297e+01 -1.577329e+00 -8.576440e-02 1.345602e+01 > Electronic dipole moment: 35 5.264917e+00 -6.208835e-01 -3.350181e-02 5.301506e+00 1.338209e+01 -1.578129e+00 -8.515312e-02 1.347509e+01 > Electronic dipole moment: 36 5.651314e+00 -6.552075e-01 7.339186e-03 5.689174e+00 1.436421e+01 -1.665372e+00 1.865435e-02 1.446044e+01 > Electronic dipole moment: 37 5.658737e+00 -6.575831e-01 8.362650e-03 5.696822e+00 1.438308e+01 -1.671410e+00 2.125574e-02 1.447988e+01 > Electronic dipole moment: 38 5.507249e+00 8.779837e-01 1.256068e-03 5.576795e+00 1.399803e+01 2.231612e+00 3.192606e-03 1.417480e+01 > Electronic dipole moment: 39 5.516026e+00 8.782611e-01 1.493545e-03 5.585507e+00 1.402034e+01 2.232318e+00 3.796213e-03 1.419694e+01 > Electronic dipole moment: 40 5.962670e+00 -5.724514e-01 -3.068353e-02 5.990165e+00 1.515560e+01 -1.455027e+00 -7.798978e-02 1.522548e+01 > Electronic dipole moment: 41 6.270749e+00 -6.491382e-01 7.022543e-03 6.304263e+00 1.593866e+01 -1.649945e+00 1.784953e-02 1.602384e+01 > Electronic dipole moment: 42 6.137116e+00 7.647882e-01 -3.613636e-04 6.184585e+00 1.559900e+01 1.943898e+00 -9.184947e-04 1.571965e+01 > Electronic dipole moment: 43 7.195265e+00 -1.525944e-01 4.683466e-03 7.196884e+00 1.828854e+01 -3.878565e-01 1.190419e-02 1.829266e+01 > Electronic dipole moment: 44 7.351441e+00 -1.716130e-01 -1.018965e-02 7.353451e+00 1.868550e+01 -4.361968e-01 -2.589951e-02 1.869061e+01 > Electronic dipole moment: 45 7.352881e+00 -1.770936e-01 -1.713204e-03 7.355014e+00 1.868916e+01 -4.501270e-01 -4.354531e-03 1.869458e+01 > Electronic dipole moment: 46 5.220142e+00 -3.209931e-01 -4.674123e-02 5.230211e+00 1.326828e+01 -8.158833e-01 -1.188044e-01 1.329387e+01 > Electronic dipole moment: 47 5.612484e+00 -6.282279e-01 -3.388524e-02 5.647637e+00 1.426552e+01 -1.596796e+00 -8.612770e-02 1.435486e+01 > Electronic dipole moment: 48 6.005043e+00 -6.678085e-01 7.532489e-03 6.042066e+00 1.526330e+01 -1.697400e+00 1.914568e-02 1.535740e+01 > Electronic dipole moment: 49 5.863522e+00 8.652472e-01 9.368136e-04 5.927019e+00 1.490359e+01 2.199239e+00 2.381143e-03 1.506498e+01 < Transition dipole moment: 0 -> 1 -1.121970e-01 -1.558206e-01 -2.564231e-02 1.937156e-01 -2.851764e-01 -3.960564e-01 -6.517626e-02 4.923761e-01 < Transition dipole moment: 0 -> 2 3.491910e-02 6.442664e-02 1.359904e+00 1.361877e+00 8.875552e-02 1.637562e-01 3.456533e+00 3.461548e+00 < Transition dipole moment: 0 -> 3 1.617338e-01 1.345452e+00 -7.342873e-02 1.357126e+00 4.110863e-01 3.419800e+00 -1.866373e-01 3.449472e+00 < Transition dipole moment: 0 -> 4 -1.721278e-03 -9.014630e-02 -1.314297e-01 1.593834e-01 -4.375054e-03 -2.291291e-01 -3.340610e-01 4.051123e-01 < Transition dipole moment: 0 -> 5 -2.055527e-02 -1.358314e-02 -1.960316e-02 3.148500e-02 -5.224631e-02 -3.452490e-02 -4.982628e-02 8.002689e-02 < Transition dipole moment: 0 -> 6 -2.305585e-03 2.310067e-03 1.808456e-02 1.837671e-02 -5.860213e-03 5.871607e-03 4.596637e-02 4.670893e-02 < Transition dipole moment: 0 -> 7 -6.147443e-02 -5.559361e-03 1.585075e-01 1.701019e-01 -1.562524e-01 -1.413049e-02 4.028861e-01 4.323560e-01 < Transition dipole moment: 0 -> 8 -1.548396e+00 2.492120e-01 5.144380e-02 1.569166e+00 -3.935631e+00 6.334338e-01 1.307571e-01 3.988424e+00 < Transition dipole moment: 0 -> 9 5.794824e-02 2.816020e-02 6.840325e-01 6.870600e-01 1.472898e-01 7.157610e-02 1.738638e+00 1.746333e+00 < Transition dipole moment: 0 -> 10 -1.560040e-01 -6.352939e-01 2.334903e-02 6.545844e-01 -3.965226e-01 -1.614756e+00 5.934733e-02 1.663788e+00 < Transition dipole moment: 0 -> 11 4.355467e-02 1.168640e-01 -2.539717e-02 1.272762e-01 1.107049e-01 2.970387e-01 -6.455319e-02 3.235038e-01 < Transition dipole moment: 0 -> 12 -1.834042e-02 -1.984273e-02 -2.395968e-01 2.411156e-01 -4.661671e-02 -5.043520e-02 -6.089945e-01 6.128549e-01 < Transition dipole moment: 0 -> 13 1.238105e-03 3.459687e-03 -3.666017e-02 3.684386e-02 3.146949e-03 8.793648e-03 -9.318087e-02 9.364777e-02 < Transition dipole moment: 0 -> 14 -4.024185e-03 7.653248e-03 -4.163319e-03 9.596848e-03 -1.022846e-02 1.945262e-02 -1.058210e-02 2.439276e-02 < Transition dipole moment: 0 -> 15 -2.384230e-03 -1.762949e-03 2.170628e-03 3.674801e-03 -6.060109e-03 -4.480970e-03 5.517186e-03 9.340415e-03 < Transition dipole moment: 0 -> 16 7.418342e-03 -3.657106e-02 -6.124390e-01 6.135748e-01 1.885555e-02 -9.295438e-02 -1.556665e+00 1.559552e+00 < Transition dipole moment: 0 -> 17 -4.774490e-03 -6.667828e-01 4.853472e-02 6.685639e-01 -1.213555e-02 -1.694793e+00 1.233630e-01 1.699320e+00 < Transition dipole moment: 0 -> 18 4.170752e-03 6.200727e-02 1.738881e-02 6.453423e-02 1.060100e-02 1.576068e-01 4.419795e-02 1.640297e-01 < Transition dipole moment: 0 -> 19 -2.305769e-03 -2.433332e-02 -2.683933e-02 3.630119e-02 -5.860682e-03 -6.184913e-02 -6.821878e-02 9.226844e-02 < Transition dipole moment: 0 -> 20 -1.295665e-02 1.719985e-02 -1.332628e-02 2.532389e-02 -3.293254e-02 4.371767e-02 -3.387203e-02 6.436693e-02 < Transition dipole moment: 0 -> 21 4.027884e-01 6.159647e-02 1.869069e-02 4.078994e-01 1.023786e+00 1.565626e-01 4.750702e-02 1.036777e+00 < Transition dipole moment: 0 -> 22 -8.595610e-03 -2.069245e-03 -4.278321e-03 9.821930e-03 -2.184787e-02 -5.259497e-03 -1.087441e-02 2.496486e-02 < Transition dipole moment: 0 -> 23 1.363987e-02 -1.118099e-03 2.545666e-04 1.368799e-02 3.466910e-02 -2.841925e-03 6.470439e-04 3.479140e-02 < Transition dipole moment: 0 -> 24 -2.466772e-03 5.373870e-03 1.708608e-02 1.808031e-02 -6.269909e-03 1.365902e-02 4.342849e-02 4.595557e-02 < Transition dipole moment: 0 -> 25 -1.100990e-03 1.533013e-02 -3.838539e-02 4.134807e-02 -2.798437e-03 3.896532e-02 -9.756594e-02 1.050963e-01 < Transition dipole moment: 0 -> 26 -1.988173e-03 5.534196e-04 2.511382e-03 3.250560e-03 -5.053432e-03 1.406653e-03 6.383298e-03 8.262102e-03 < Transition dipole moment: 0 -> 27 3.282572e-03 4.607753e-02 -1.456174e-01 1.527689e-01 8.343468e-03 1.171174e-01 -3.701226e-01 3.883000e-01 < Transition dipole moment: 0 -> 28 -1.923176e-02 8.895843e-02 7.438219e-01 7.493694e-01 -4.888226e-02 2.261098e-01 1.890607e+00 1.904707e+00 < Transition dipole moment: 0 -> 29 -9.476871e-02 6.247313e-01 -8.072546e-02 6.370140e-01 -2.408781e-01 1.587909e+00 -2.051837e-01 1.619128e+00 < Transition dipole moment: 0 -> 30 1.236353e-01 3.131871e-01 1.512769e-02 3.370470e-01 3.142495e-01 7.960425e-01 3.845077e-02 8.566883e-01 < Transition dipole moment: 0 -> 31 4.260564e-02 1.232832e-01 6.365495e-02 1.451411e-01 1.082928e-01 3.133546e-01 1.617948e-01 3.689119e-01 < Transition dipole moment: 0 -> 32 1.071740e-02 -3.013672e-03 1.966960e-02 2.260172e-02 2.724091e-02 -7.659993e-03 4.999514e-02 5.744786e-02 < Transition dipole moment: 0 -> 33 -5.038649e-03 -4.491767e-02 1.041105e-01 1.134988e-01 -1.280697e-02 -1.141694e-01 2.646225e-01 2.884852e-01 < Transition dipole moment: 0 -> 34 3.299359e-02 3.172709e-01 -1.385058e-01 3.477546e-01 8.386136e-02 8.064224e-01 -3.520468e-01 8.839043e-01 < Transition dipole moment: 0 -> 35 -1.485611e-02 -1.466934e-01 -2.668632e-01 3.048863e-01 -3.776046e-02 -3.728576e-01 -6.782988e-01 7.749438e-01 < Transition dipole moment: 0 -> 36 3.944739e-02 4.831291e-04 1.028388e-03 3.946375e-02 1.002653e-01 1.227992e-03 2.613901e-03 1.003069e-01 < Transition dipole moment: 0 -> 37 2.750433e-02 4.396740e-04 5.779544e-03 2.810844e-02 6.990904e-02 1.117540e-03 1.469014e-02 7.144454e-02 < Transition dipole moment: 0 -> 38 5.671412e-02 1.273098e-03 6.595726e-04 5.673224e-02 1.441529e-01 3.235894e-03 1.676467e-03 1.441990e-01 < Transition dipole moment: 0 -> 39 1.083215e+00 -2.031301e-02 -2.603075e-03 1.083408e+00 2.753258e+00 -5.163053e-02 -6.616358e-03 2.753750e+00 < Transition dipole moment: 0 -> 40 2.786795e-02 3.662244e-04 7.785266e-03 2.893730e-02 7.083328e-02 9.308498e-04 1.978818e-02 7.355129e-02 < Transition dipole moment: 0 -> 41 1.252943e-03 4.687931e-03 2.592783e-03 5.501735e-03 3.184664e-03 1.191553e-02 6.590199e-03 1.398402e-02 < Transition dipole moment: 0 -> 42 8.011852e-02 -5.683568e-03 3.299042e-04 8.032054e-02 2.036410e-01 -1.444619e-02 8.385329e-04 2.041545e-01 < Transition dipole moment: 0 -> 43 1.040282e+00 -1.201153e-02 2.953191e-03 1.040355e+00 2.644133e+00 -3.053027e-02 7.506265e-03 2.644320e+00 < Transition dipole moment: 0 -> 44 -3.741234e-02 -1.810740e-02 -2.384890e-01 2.420838e-01 -9.509271e-02 -4.602443e-02 -6.061788e-01 6.153159e-01 < Transition dipole moment: 0 -> 45 -1.544117e-01 -2.241326e-01 1.371960e-02 2.725190e-01 -3.924755e-01 -5.696884e-01 3.487175e-02 6.926745e-01 < Transition dipole moment: 0 -> 46 3.798848e-02 4.156483e-03 4.157001e-03 3.844063e-02 9.655711e-02 1.056473e-02 1.056604e-02 9.770635e-02 < Transition dipole moment: 0 -> 47 -7.926581e-01 3.559826e-02 4.900281e-03 7.934722e-01 -2.014736e+00 9.048177e-02 1.245527e-02 2.016805e+00 < Transition dipole moment: 0 -> 48 2.486377e-03 -4.422378e-03 -6.939384e-03 8.596194e-03 6.319740e-03 -1.124057e-02 -1.763816e-02 2.184935e-02 < Transition dipole moment: 0 -> 49 -9.993881e-04 5.018606e-03 -3.462948e-03 6.178769e-03 -2.540192e-03 1.275603e-02 -8.801937e-03 1.570487e-02 > Transition dipole moment: 0 -> 1 -1.443763e-03 2.036392e-05 -3.043715e-06 1.443910e-03 -3.669681e-03 5.175992e-05 -7.736354e-06 3.670055e-03 > Transition dipole moment: 0 -> 2 -3.390284e-02 4.336494e-04 -3.377898e-04 3.390729e-02 -8.617243e-02 1.102227e-03 -8.585762e-04 8.618376e-02 > Transition dipole moment: 0 -> 3 -1.063280e-02 -7.681292e-05 -3.498217e-03 1.119374e-02 -2.702589e-02 -1.952390e-04 -8.891583e-03 2.845166e-02 > Transition dipole moment: 0 -> 4 -1.149891e+00 1.651181e-02 -6.820073e-03 1.150030e+00 -2.922732e+00 4.196885e-02 -1.733490e-02 2.923084e+00 > Transition dipole moment: 0 -> 5 6.314473e-02 -8.205170e-02 -1.482879e-01 1.808564e-01 1.604979e-01 -2.085547e-01 -3.769104e-01 4.596913e-01 > Transition dipole moment: 0 -> 6 6.389648e-02 -1.546554e-01 7.224796e-02 1.822658e-01 1.624087e-01 -3.930949e-01 1.836360e-01 4.632735e-01 > Transition dipole moment: 0 -> 7 -2.971319e-02 6.417293e-04 -1.651148e-03 2.976595e-02 -7.552340e-02 1.631114e-03 -4.196801e-03 7.565751e-02 > Transition dipole moment: 0 -> 8 -1.291157e-01 3.318789e-04 6.619789e-04 1.291179e-01 -3.281796e-01 8.435522e-04 1.682583e-03 3.281850e-01 > Transition dipole moment: 0 -> 9 6.294956e-02 -1.027179e-04 -9.130485e-04 6.295626e-02 1.600018e-01 -2.610828e-04 -2.320738e-03 1.600189e-01 > Transition dipole moment: 0 -> 10 1.347906e-03 -1.478625e-03 -8.219501e-03 8.459514e-03 3.426036e-03 -3.758290e-03 -2.089189e-02 2.150194e-02 > Transition dipole moment: 0 -> 11 5.975126e-03 -6.201076e-03 2.185347e-03 8.884325e-03 1.518726e-02 -1.576157e-02 5.554600e-03 2.258171e-02 > Transition dipole moment: 0 -> 12 -1.166615e-03 -2.450682e-03 -3.822754e-02 3.832377e-02 -2.965241e-03 -6.229015e-03 -9.716473e-02 9.740933e-02 > Transition dipole moment: 0 -> 13 1.558243e-01 6.445116e-01 -2.873295e-02 6.637032e-01 3.960660e-01 1.638185e+00 -7.303188e-02 1.686966e+00 > Transition dipole moment: 0 -> 14 2.801401e-03 4.299282e-02 -7.622429e-03 4.375308e-02 7.120453e-03 1.092769e-01 -1.937429e-02 1.112093e-01 > Transition dipole moment: 0 -> 15 -9.799314e-03 1.011674e-01 -1.423262e-03 1.016509e-01 -2.490738e-02 2.571420e-01 -3.617573e-03 2.583708e-01 > Transition dipole moment: 0 -> 16 2.946100e-02 -2.255303e-02 9.209363e-02 9.928658e-02 7.488240e-02 -5.732409e-02 2.340787e-01 2.523614e-01 > Transition dipole moment: 0 -> 17 -4.110906e-02 1.474659e-02 2.070220e-01 2.115787e-01 -1.044888e-01 3.748210e-02 5.261976e-01 5.377795e-01 > Transition dipole moment: 0 -> 18 5.031514e-02 -4.422128e-02 3.271464e-02 7.454785e-02 1.278883e-01 -1.123993e-01 8.315233e-02 1.894818e-01 > Transition dipole moment: 0 -> 19 3.494071e-02 -4.439791e-02 1.461812e-01 1.567194e-01 8.881044e-02 -1.128483e-01 3.715557e-01 3.983412e-01 > Transition dipole moment: 0 -> 20 -7.802671e-02 9.068792e-02 4.303374e-02 1.271392e-01 -1.983241e-01 2.305057e-01 1.093809e-01 3.231556e-01 > Transition dipole moment: 0 -> 21 -1.968432e-01 2.664043e-01 1.302945e-02 3.314940e-01 -5.003256e-01 6.771323e-01 3.311757e-02 8.425738e-01 > Transition dipole moment: 0 -> 22 3.994867e-01 -6.705750e-02 -6.799233e-03 4.051328e-01 1.015394e+00 -1.704432e-01 -1.728193e-02 1.029745e+00 > Transition dipole moment: 0 -> 23 -9.469103e-03 1.682551e-04 1.461679e-01 1.464744e-01 -2.406806e-02 4.276620e-04 3.715218e-01 3.723008e-01 > Transition dipole moment: 0 -> 24 1.534079e-02 -1.191426e-03 -2.057362e-02 2.569111e-02 3.899240e-02 -3.028303e-03 -5.229293e-02 6.530029e-02 > Transition dipole moment: 0 -> 25 4.803985e-02 -7.680035e-02 -6.935775e-03 9.085277e-02 1.221052e-01 -1.952071e-01 -1.762898e-02 2.309248e-01 > Transition dipole moment: 0 -> 26 2.352732e-01 -1.049006e-01 -7.922800e-03 2.577215e-01 5.980050e-01 -2.666307e-01 -2.013775e-02 6.550629e-01 > Transition dipole moment: 0 -> 27 7.359121e-02 1.684697e-02 1.294504e-03 7.550604e-02 1.870502e-01 4.282074e-02 3.290301e-03 1.919173e-01 > Transition dipole moment: 0 -> 28 3.487095e-03 -3.117483e-03 -8.615678e-02 8.628365e-02 8.863312e-03 -7.923852e-03 -2.189887e-01 2.193112e-01 > Transition dipole moment: 0 -> 29 2.077605e-02 3.371983e-03 7.376577e-03 2.230310e-02 5.280745e-02 8.570727e-03 1.874939e-02 5.668883e-02 > Transition dipole moment: 0 -> 30 1.267704e-02 -4.500685e-04 -1.707682e-02 2.127270e-02 3.222184e-02 -1.143960e-03 -4.340497e-02 5.406983e-02 > Transition dipole moment: 0 -> 31 3.013106e-01 -6.850586e-03 4.813119e-03 3.014269e-01 7.658554e-01 -1.741246e-02 1.223373e-02 7.661510e-01 > Transition dipole moment: 0 -> 32 -5.852941e-03 -2.316687e-04 8.320434e-02 8.341027e-02 -1.487670e-02 -5.888433e-04 2.114844e-01 2.120078e-01 > Transition dipole moment: 0 -> 33 8.929936e-02 -6.753128e-02 -1.639346e-03 1.119711e-01 2.269764e-01 -1.716474e-01 -4.166804e-03 2.846023e-01 > Transition dipole moment: 0 -> 34 -1.255000e-04 4.729957e-03 -1.217617e-01 1.218536e-01 -3.189892e-04 1.202235e-02 -3.094875e-01 3.097211e-01 > Transition dipole moment: 0 -> 35 1.885309e-02 3.615100e-02 2.194655e-02 4.630318e-02 4.791977e-02 9.188668e-02 5.578257e-02 1.176910e-01 > Transition dipole moment: 0 -> 36 -6.683062e-02 -2.831743e-02 4.697131e-03 7.273426e-02 -1.698665e-01 -7.197573e-02 1.193892e-02 1.848721e-01 > Transition dipole moment: 0 -> 37 1.808870e-02 6.999725e-03 1.401915e-02 2.393186e-02 4.597689e-02 1.779153e-02 3.563314e-02 6.082873e-02 > Transition dipole moment: 0 -> 38 6.310951e-03 -3.326115e-03 5.048502e-04 7.151644e-03 1.604084e-02 -8.454142e-03 1.283202e-03 1.817767e-02 > Transition dipole moment: 0 -> 39 -2.976464e-02 1.952771e-02 4.613128e-04 3.560166e-02 -7.565419e-02 4.963451e-02 1.172540e-03 9.049042e-02 > Transition dipole moment: 0 -> 40 -6.360707e-01 -5.211056e-02 6.457149e-03 6.382344e-01 -1.616731e+00 -1.324519e-01 1.641244e-02 1.622230e+00 > Transition dipole moment: 0 -> 41 1.789310e-02 8.139041e-04 -1.941375e-01 1.949621e-01 4.547972e-02 2.068738e-03 -4.934485e-01 4.955443e-01 > Transition dipole moment: 0 -> 42 -2.898972e-01 2.815297e-01 1.058024e-03 4.041046e-01 -7.368454e-01 7.155772e-01 2.689228e-03 1.027132e+00 > Transition dipole moment: 0 -> 43 4.117383e-01 -1.273904e-02 -3.985830e-03 4.119546e-01 1.046535e+00 -3.237942e-02 -1.013097e-02 1.047084e+00 > Transition dipole moment: 0 -> 44 -3.682840e-03 2.379447e-02 1.529802e-01 1.548635e-01 -9.360847e-03 6.047951e-02 3.888370e-01 3.936237e-01 > Transition dipole moment: 0 -> 45 -1.185067e-02 1.529588e-01 -3.511184e-02 1.573838e-01 -3.012141e-02 3.887825e-01 -8.924543e-02 4.000298e-01 > Transition dipole moment: 0 -> 46 1.342624e-02 1.545389e-02 5.062770e-01 5.066908e-01 3.412610e-02 3.927987e-02 1.286828e+00 1.287880e+00 > Transition dipole moment: 0 -> 47 -4.216862e-01 -4.536466e-02 2.365583e-03 4.241259e-01 -1.071820e+00 -1.153055e-01 6.012713e-03 1.078021e+00 > Transition dipole moment: 0 -> 48 1.153765e-02 7.494010e-04 -1.457515e-01 1.462094e-01 2.932579e-02 1.904788e-03 -3.704635e-01 3.716273e-01 > Transition dipole moment: 0 -> 49 -1.437315e-01 2.067189e-01 -1.326027e-03 2.517800e-01 -3.653291e-01 5.254270e-01 -3.370425e-03 6.399612e-01 < Core kinetic: 1.471669e-05 4.004646e-04 < Core repulsion: 2.185468e+01 5.947008e+02 > Core kinetic: 1.860823e-02 5.063598e-01 > Core repulsion: 2.182791e+01 5.939725e+02 < (inc. core rep.): -1.185672e+01 -3.226404e+02 < Total: -1.185671e+01 -3.226400e+02 < Error: -1.493673e-07 -4.064525e-06 > (inc. core rep.): 4.058735e+00 1.104447e+02 > Total: 4.077343e+00 1.109510e+02 > Error: 1.364528e-02 3.713101e-01 < Atom coordinates: 0 C 4.237554e-05 3.777288e-02 -4.131367e-06 2.242417e-05 1.998855e-02 -2.186225e-06 < Atom coordinates: 1 C 2.822827e+00 -2.833333e-02 3.779563e-03 1.493776e+00 -1.499335e-02 2.000059e-03 < Atom coordinates: 2 H -6.615366e-01 1.967537e+00 1.886995e-03 -3.500701e-01 1.041176e+00 9.985548e-04 < Atom coordinates: 3 H -6.956646e-01 -9.835500e-01 -1.738469e+00 -3.681298e-01 -5.204723e-01 -9.199580e-01 < Atom coordinates: 4 H -6.992797e-01 -9.841492e-01 1.703747e+00 -3.700429e-01 -5.207893e-01 9.015842e-01 < Atom coordinates: 5 H 3.499683e+00 9.826496e-01 -1.702080e+00 1.851952e+00 5.199958e-01 -9.007020e-01 < Atom coordinates: 6 H 3.458307e+00 9.902083e-01 1.719655e+00 1.830057e+00 5.239956e-01 9.100023e-01 < Atom coordinates: 7 H 3.514999e+00 -1.965595e+00 6.472961e-07 1.860057e+00 -1.040148e+00 3.425343e-07 > Atom coordinates: 0 C -4.062835e-05 3.782592e-02 -1.540078e-06 -2.149960e-05 2.001662e-02 -8.149744e-07 > Atom coordinates: 1 C 2.823121e+00 -2.835853e-02 3.779318e-03 1.493931e+00 -1.500668e-02 1.999929e-03 > Atom coordinates: 2 H -6.645171e-01 1.971249e+00 1.870890e-03 -3.516473e-01 1.043140e+00 9.900325e-04 > Atom coordinates: 3 H -6.988088e-01 -9.856360e-01 -1.741544e+00 -3.697937e-01 -5.215761e-01 -9.215856e-01 > Atom coordinates: 4 H -7.024537e-01 -9.862759e-01 1.706778e+00 -3.717225e-01 -5.219147e-01 9.031880e-01 > Atom coordinates: 5 H 3.501965e+00 9.856800e-01 -1.707124e+00 1.853160e+00 5.215994e-01 -9.033710e-01 > Atom coordinates: 6 H 3.460478e+00 9.932570e-01 1.724736e+00 1.831206e+00 5.256089e-01 9.126909e-01 > Atom coordinates: 7 H 3.517326e+00 -1.971506e+00 -3.338777e-06 1.861289e+00 -1.043276e+00 -1.766805e-06 < Center of Mass: 1.409688e+00 4.008515e-03 9.965588e-04 7.459748e-01 2.121215e-03 5.273562e-04 > Center of Mass: 1.409688e+00 4.008511e-03 9.965585e-04 7.459748e-01 2.121213e-03 5.273560e-04 < Atom momenta: 0 C 3.589753e-03 -1.832411e-03 -3.499077e-04 2.991114e-01 -1.526833e-01 -2.915560e-02 < Atom momenta: 1 C -3.912468e-03 1.063483e-03 9.408082e-06 -3.260013e-01 8.861329e-02 7.839161e-04 < Atom momenta: 2 H -9.413172e-04 1.014592e-03 -1.938895e-05 -7.843402e-02 8.453959e-02 -1.615559e-03 < Atom momenta: 3 H -4.008978e-04 3.725998e-04 5.634314e-04 -3.340428e-02 3.104639e-02 4.694718e-02 < Atom momenta: 4 H -5.761113e-04 1.432223e-04 -2.122872e-04 -4.800371e-02 1.193381e-02 -1.768855e-02 < Atom momenta: 5 H 7.032836e-04 -5.692957e-05 -2.662583e-05 5.860018e-02 -4.743582e-03 -2.218562e-03 < Atom momenta: 6 H 7.696206e-04 -5.856906e-05 3.076775e-05 6.412762e-02 -4.880190e-03 2.563683e-03 < Atom momenta: 7 H 7.681376e-04 -6.459874e-04 4.602420e-06 6.400406e-02 -5.382605e-02 3.834906e-04 > Atom momenta: 0 C -3.419487e-03 2.664055e-03 -1.289798e-04 -2.849243e-01 2.219789e-01 -1.074707e-02 > Atom momenta: 1 C 2.101009e-02 -1.071774e-03 -1.133558e-05 1.750638e+00 -8.930418e-02 -9.445220e-04 > Atom momenta: 2 H -2.211130e-02 2.735516e-02 -1.337296e-04 -1.842395e+00 2.279333e+00 -1.114285e-02 > Atom momenta: 3 H -2.273657e-02 -1.443494e-02 -2.126652e-02 -1.894495e+00 -1.202772e+00 -1.772005e+00 > Atom momenta: 4 H -2.312285e-02 -1.495204e-02 2.129780e-02 -1.926681e+00 -1.245859e+00 1.774611e+00 > Atom momenta: 5 H 1.690992e-02 2.146295e-02 -3.584319e-02 1.408997e+00 1.788372e+00 -2.986587e+00 > Atom momenta: 6 H 1.618009e-02 2.159119e-02 3.610979e-02 1.348185e+00 1.799057e+00 3.008801e+00 > Atom momenta: 7 H 1.729012e-02 -4.261460e-02 -2.383406e-05 1.440676e+00 -3.550806e+00 -1.985941e-03 < Energy of MO: 0 occ -1.267323e+00 -3.448590e+01 < Energy of MO: 1 occ -8.274338e-01 -2.251580e+01 < Energy of MO: 2 occ -5.676584e-01 -1.544689e+01 < Energy of MO: 3 occ -5.623167e-01 -1.530154e+01 < Energy of MO: 4 occ -4.990546e-01 -1.358008e+01 < Energy of MO: 5 occ -4.427823e-01 -1.204882e+01 < Energy of MO: 6 occ -4.364618e-01 -1.187683e+01 < Energy of MO: 7 unocc 1.458194e-01 3.967979e+00 < Energy of MO: 8 unocc 1.466641e-01 3.990966e+00 < Energy of MO: 9 unocc 1.509306e-01 4.107064e+00 < Energy of MO: 10 unocc 1.540616e-01 4.192264e+00 < Energy of MO: 11 unocc 1.736550e-01 4.725431e+00 < Energy of MO: 12 unocc 1.783177e-01 4.852311e+00 < Energy of MO: 13 unocc 1.840065e-01 5.007111e+00 > Energy of MO: 0 occ -3.500507e+00 -9.525440e+01 > Energy of MO: 1 occ -3.058238e+00 -8.321955e+01 > Energy of MO: 2 occ -2.778903e+00 -7.561841e+01 > Energy of MO: 3 occ -2.777076e+00 -7.556869e+01 > Energy of MO: 4 occ -2.682519e+00 -7.299563e+01 > Energy of MO: 5 occ -2.623958e+00 -7.140210e+01 > Energy of MO: 6 occ -2.556579e+00 -6.956860e+01 > Energy of MO: 7 unocc -2.496436e+00 -6.793203e+01 > Energy of MO: 8 unocc -2.476776e+00 -6.739703e+01 > Energy of MO: 9 unocc -2.474784e+00 -6.734285e+01 > Energy of MO: 10 unocc -2.412765e+00 -6.565520e+01 > Energy of MO: 11 unocc -2.073086e+00 -5.641200e+01 > Energy of MO: 12 unocc -2.016783e+00 -5.487990e+01 > Energy of MO: 13 unocc -1.997562e+00 -5.435686e+01 < Electronic energy(SCF): -1.212597e+01 -3.299671e+02 > Electronic energy(SCF): 4.086340e+00 1.111959e+02 < Core repulsion energy: 2.185451e+01 5.946963e+02 > Core repulsion energy: 2.180702e+01 5.934041e+02 < Total Dipole moment(SCF): -1.741881e-02 -3.255140e-02 -1.356581e-02 3.933243e-02 -4.427421e-02 -8.273742e-02 -3.448087e-02 9.997308e-02 > Total Dipole moment(SCF): 6.604366e+00 -1.655409e-01 -1.818532e-02 6.606465e+00 1.678663e+01 -4.207631e-01 -4.622249e-02 1.679196e+01 < Electronic Dipole moment(SCF): 1.021447e-02 -2.134363e-02 5.219918e-04 2.366767e-02 2.596259e-02 -5.425011e-02 1.326771e-03 6.015722e-02 > Electronic Dipole moment(SCF): 6.634975e+00 -1.539409e-01 -4.064333e-03 6.636762e+00 1.686443e+01 -3.912787e-01 -1.033051e-02 1.686897e+01 < Core Dipole moment: -2.763328e-02 -1.120777e-02 -1.408781e-02 3.297997e-02 -7.023680e-02 -2.848731e-02 -3.580764e-02 8.382673e-02 > Core Dipole moment: -3.060941e-02 -1.160006e-02 -1.412099e-02 3.564968e-02 -7.780137e-02 -2.948442e-02 -3.589198e-02 9.061246e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.173979e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.159539e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 4.160188e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 3.676715e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 3.744491e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 3.752350e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 3.743958e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 4.257485e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -6.813246e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.530438e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Excitation energies: 1 2.692363e-01 7.326352e+00 -6.096842e-01 (6 -> 8) < Excitation energies: 2 2.853524e-01 7.764896e+00 8.577323e-01 (6 -> 7) < Excitation energies: 3 2.895581e-01 7.879340e+00 -7.910549e-01 (5 -> 7) < Excitation energies: 4 2.934308e-01 7.984721e+00 7.674555e-01 (6 -> 10) < Excitation energies: 5 2.951222e-01 8.030748e+00 5.757479e-01 (6 -> 12) < Excitation energies: 6 3.012160e-01 8.196570e+00 5.903424e-01 (5 -> 13) < Excitation energies: 7 3.232008e-01 8.794812e+00 7.115937e-01 (6 -> 9) < Excitation energies: 8 3.247836e-01 8.837883e+00 8.520134e-01 (4 -> 7) < Excitation energies: 9 3.350561e-01 9.117414e+00 8.499645e-01 (6 -> 11) < Excitation energies: 10 3.402868e-01 9.259750e+00 8.917771e-01 (5 -> 11) < Excitation energies: 11 3.425729e-01 9.321959e+00 5.919940e-01 (5 -> 9) < Excitation energies: 12 3.464378e-01 9.427128e+00 5.811243e-01 (5 -> 8) < Excitation energies: 13 3.490639e-01 9.498588e+00 6.902253e-01 (5 -> 12) < Excitation energies: 14 3.606710e-01 9.814435e+00 5.940586e-01 (6 -> 12) < Excitation energies: 15 3.618183e-01 9.845656e+00 6.404252e-01 (6 -> 13) < Excitation energies: 16 3.880149e-01 1.055851e+01 8.842108e-01 (4 -> 8) < Excitation energies: 17 3.940834e-01 1.072364e+01 9.005243e-01 (4 -> 9) < Excitation energies: 18 4.002411e-01 1.089120e+01 8.973934e-01 (4 -> 10) < Excitation energies: 19 4.018798e-01 1.093579e+01 9.721980e-01 (4 -> 12) < Excitation energies: 20 4.052764e-01 1.102822e+01 9.667132e-01 (4 -> 13) < Excitation energies: 21 4.123310e-01 1.122019e+01 8.585567e-01 (4 -> 11) < Excitation energies: 22 4.336875e-01 1.180133e+01 -7.770447e-01 (3 -> 7) < Excitation energies: 23 4.391814e-01 1.195083e+01 7.684206e-01 (2 -> 7) < Excitation energies: 24 4.635199e-01 1.261312e+01 8.277394e-01 (3 -> 8) < Excitation energies: 25 4.691079e-01 1.276518e+01 7.576230e-01 (3 -> 9) < Excitation energies: 26 4.719578e-01 1.284273e+01 7.533227e-01 (2 -> 8) < Excitation energies: 27 4.755445e-01 1.294033e+01 8.444891e-01 (2 -> 9) < Excitation energies: 28 4.765302e-01 1.296715e+01 8.285771e-01 (3 -> 10) < Excitation energies: 29 4.811506e-01 1.309288e+01 6.634447e-01 (2 -> 10) < Excitation energies: 30 4.873545e-01 1.326170e+01 5.367709e-01 (3 -> 12) < Excitation energies: 31 4.887707e-01 1.330023e+01 7.918156e-01 (3 -> 11) < Excitation energies: 32 4.931790e-01 1.342019e+01 8.266190e-01 (2 -> 11) < Excitation energies: 33 4.949608e-01 1.346868e+01 -7.418885e-01 (2 -> 12) < Excitation energies: 34 5.032630e-01 1.369459e+01 7.217656e-01 (2 -> 13) < Excitation energies: 35 5.036181e-01 1.370426e+01 6.331526e-01 (3 -> 13) < Excitation energies: 36 7.092407e-01 1.929958e+01 9.185145e-01 (1 -> 7) < Excitation energies: 37 7.140293e-01 1.942988e+01 9.316589e-01 (1 -> 8) < Excitation energies: 38 7.171405e-01 1.951454e+01 9.470365e-01 (1 -> 9) < Excitation energies: 39 7.269464e-01 1.978138e+01 9.553927e-01 (1 -> 10) < Excitation energies: 40 7.439461e-01 2.024397e+01 9.832983e-01 (1 -> 12) < Excitation energies: 41 7.468275e-01 2.032237e+01 9.737689e-01 (1 -> 11) < Excitation energies: 42 7.477666e-01 2.034793e+01 9.749943e-01 (1 -> 13) < Excitation energies: 43 1.107604e+00 3.013968e+01 -7.766833e-01 (0 -> 7) < Excitation energies: 44 1.148980e+00 3.126559e+01 9.365592e-01 (0 -> 8) < Excitation energies: 45 1.152957e+00 3.137380e+01 9.475566e-01 (0 -> 9) < Excitation energies: 46 1.162326e+00 3.162876e+01 9.566013e-01 (0 -> 10) < Excitation energies: 47 1.171323e+00 3.187358e+01 8.385203e-01 (0 -> 11) < Excitation energies: 48 1.176310e+00 3.200927e+01 9.933830e-01 (0 -> 12) < Excitation energies: 49 1.181387e+00 3.214743e+01 9.928439e-01 (0 -> 13) > Excitation energies: 1 -5.273563e-02 -1.435021e+00 1.221121e-03 (6 -> 7) > Excitation energies: 2 -3.733924e-02 -1.016060e+00 2.916383e-02 (6 -> 7) > Excitation energies: 3 -1.833079e-02 -4.988101e-01 2.362841e-02 (6 -> 8) > Excitation energies: 4 2.697687e-02 7.340838e-01 9.727177e-01 (6 -> 7) > Excitation energies: 5 4.203435e-02 1.143822e+00 9.412653e-01 (6 -> 8) > Excitation energies: 6 4.310906e-02 1.173067e+00 9.414742e-01 (6 -> 9) > Excitation energies: 7 8.214806e-02 2.235380e+00 2.243146e-02 (6 -> 7) > Excitation energies: 8 8.500286e-02 2.313064e+00 9.559387e-02 (6 -> 7) > Excitation energies: 9 1.539293e-01 4.188663e+00 8.867503e-02 (6 -> 11) > Excitation energies: 10 1.907276e-01 5.190002e+00 3.943576e-02 (6 -> 8) > Excitation energies: 11 1.922824e-01 5.232312e+00 4.100496e-02 (6 -> 9) > Excitation energies: 12 2.038661e-01 5.547523e+00 1.647476e-01 (6 -> 10) > Excitation energies: 13 2.589737e-01 7.047089e+00 9.186263e-01 (5 -> 11) > Excitation energies: 14 2.774035e-01 7.548594e+00 5.572724e-02 (5 -> 11) > Excitation energies: 15 2.803555e-01 7.628922e+00 1.138106e-01 (5 -> 11) > Excitation energies: 16 2.988006e-01 8.130842e+00 2.561806e-01 (5 -> 12) > Excitation energies: 17 3.003291e-01 8.172435e+00 5.981114e-01 (5 -> 12) > Excitation energies: 18 3.008686e-01 8.187118e+00 -1.131971e-01 (5 -> 13) > Excitation energies: 19 3.012870e-01 8.198502e+00 6.598575e-01 (5 -> 12) > Excitation energies: 20 3.027561e-01 8.238480e+00 1.921025e-01 (5 -> 13) > Excitation energies: 21 3.035345e-01 8.259659e+00 6.754607e-01 (5 -> 13) > Excitation energies: 22 3.393756e-01 9.234955e+00 5.621835e-01 (6 -> 11) > Excitation energies: 23 3.488752e-01 9.493454e+00 9.244897e-01 (6 -> 12) > Excitation energies: 24 3.628631e-01 9.874088e+00 8.801920e-02 (5 -> 10) > Excitation energies: 25 3.682009e-01 1.001934e+01 8.795895e-01 (6 -> 13) > Excitation energies: 26 4.116723e-01 1.120226e+01 6.070041e-01 (6 -> 11) > Excitation energies: 27 4.883465e-01 1.328869e+01 2.602086e-01 (4 -> 11) > Excitation energies: 28 5.312391e-01 1.445587e+01 1.691002e-01 (4 -> 12) > Excitation energies: 29 5.481994e-01 1.491739e+01 8.154148e-02 (4 -> 11) > Excitation energies: 30 5.493403e-01 1.494843e+01 4.323783e-02 (4 -> 11) > Excitation energies: 31 5.601524e-01 1.524264e+01 9.241162e-01 (4 -> 11) > Excitation energies: 32 5.875566e-01 1.598836e+01 9.205179e-01 (4 -> 12) > Excitation energies: 33 6.048784e-01 1.645971e+01 9.239951e-01 (4 -> 13) > Excitation energies: 34 6.972933e-01 1.897447e+01 7.351584e-01 (3 -> 11) > Excitation energies: 35 7.026344e-01 1.911981e+01 7.340218e-01 (2 -> 11) > Excitation energies: 36 7.554056e-01 2.055580e+01 7.944990e-01 (3 -> 12) > Excitation energies: 37 7.588666e-01 2.064998e+01 7.935932e-01 (2 -> 12) > Excitation energies: 38 7.726070e-01 2.102388e+01 -7.300323e-01 (3 -> 13) > Excitation energies: 39 7.781878e-01 2.117574e+01 7.287286e-01 (2 -> 13) > Excitation energies: 40 8.680984e-01 2.362235e+01 9.345309e-01 (1 -> 11) > Excitation energies: 41 8.923153e-01 2.428133e+01 9.434648e-01 (1 -> 12) > Excitation energies: 42 9.114459e-01 2.480190e+01 9.226300e-01 (1 -> 13) > Excitation energies: 43 9.760487e-01 2.655985e+01 9.738463e-01 (0 -> 7) > Excitation energies: 44 1.006582e+00 2.739071e+01 9.934338e-01 (0 -> 8) > Excitation energies: 45 1.008212e+00 2.743507e+01 9.941491e-01 (0 -> 9) > Excitation energies: 46 1.042540e+00 2.836919e+01 9.848560e-01 (0 -> 10) > Excitation energies: 47 1.380127e+00 3.755546e+01 9.848980e-01 (0 -> 11) > Excitation energies: 48 1.425496e+00 3.879002e+01 9.785691e-01 (0 -> 12) > Excitation energies: 49 1.444124e+00 3.929693e+01 9.770553e-01 (0 -> 13) < Total dipole moment: 0 -1.741881e-02 -3.255140e-02 -1.356581e-02 3.933243e-02 -4.427421e-02 -8.273742e-02 -3.448087e-02 9.997308e-02 < Total dipole moment: 1 -2.471743e-02 -8.147414e-02 -1.664019e-02 8.675185e-02 -6.282545e-02 -2.070867e-01 -4.229516e-02 2.205013e-01 < Total dipole moment: 2 -3.821037e-02 -3.823993e-02 -3.511586e-02 6.446277e-02 -9.712109e-02 -9.719623e-02 -8.925564e-02 1.638480e-01 < Total dipole moment: 3 -9.072323e-02 -5.098852e-02 -3.993972e-02 1.114707e-01 -2.305955e-01 -1.295999e-01 -1.015167e-01 2.833303e-01 < Total dipole moment: 4 1.038837e-01 8.445574e-02 2.364732e-02 1.359551e-01 2.640461e-01 2.146651e-01 6.010550e-02 3.455635e-01 < Total dipole moment: 5 6.102867e-02 4.000065e-02 9.197718e-03 7.354692e-02 1.551194e-01 1.016715e-01 2.337827e-02 1.869377e-01 < Total dipole moment: 6 1.571573e-02 2.934323e-02 5.757746e-03 3.378107e-02 3.994542e-02 7.458306e-02 1.463473e-02 8.586294e-02 < Total dipole moment: 7 -1.875296e-02 -1.120722e-01 -9.850718e-03 1.140565e-01 -4.766528e-02 -2.848591e-01 -2.503803e-02 2.899027e-01 < Total dipole moment: 8 -1.012347e-01 -6.524536e-02 -5.403057e-02 1.320027e-01 -2.573129e-01 -1.658372e-01 -1.373320e-01 3.355175e-01 < Total dipole moment: 9 1.864834e-02 -1.606294e-02 -4.830031e-03 2.508202e-02 4.739937e-02 -4.082793e-02 -1.227672e-02 6.375216e-02 < Total dipole moment: 10 -3.562586e-02 -3.156517e-02 -5.662650e-03 4.793357e-02 -9.055193e-02 -8.023067e-02 -1.439302e-02 1.218350e-01 < Total dipole moment: 11 -4.570456e-02 -1.008399e-01 -1.988877e-02 1.124862e-01 -1.161694e-01 -2.563094e-01 -5.055221e-02 2.859115e-01 < Total dipole moment: 12 -2.255399e-02 -8.321955e-02 -1.796308e-02 8.807297e-02 -5.732653e-02 -2.115230e-01 -4.565759e-02 2.238592e-01 < Total dipole moment: 13 1.792349e-02 -2.099120e-02 -2.137756e-03 2.768486e-02 4.555696e-02 -5.335432e-02 -5.433635e-03 7.036792e-02 < Total dipole moment: 14 4.486722e-02 1.895196e-02 8.351257e-03 4.941647e-02 1.140411e-01 4.817108e-02 2.122678e-02 1.256042e-01 < Total dipole moment: 15 4.694213e-02 8.064601e-03 7.109114e-03 4.815746e-02 1.193150e-01 2.049818e-02 1.806957e-02 1.224041e-01 < Total dipole moment: 16 -6.392741e-02 -5.445954e-02 -5.513472e-02 1.004609e-01 -1.624873e-01 -1.384224e-01 -1.401385e-01 2.553462e-01 < Total dipole moment: 17 -5.633131e-02 -1.840006e-01 -7.368041e-03 1.925713e-01 -1.431799e-01 -4.676830e-01 -1.872770e-02 4.894676e-01 < Total dipole moment: 18 9.581400e-02 1.111774e-01 2.134921e-02 1.483123e-01 2.435349e-01 2.825848e-01 5.426428e-02 3.769722e-01 < Total dipole moment: 19 3.082437e-02 -2.605592e-02 -1.072436e-02 4.176200e-02 7.834775e-02 -6.622756e-02 -2.725860e-02 1.061484e-01 < Total dipole moment: 20 -3.138408e-02 -2.757736e-02 -1.556162e-02 4.458291e-02 -7.977040e-02 -7.009468e-02 -3.955370e-02 1.133185e-01 < Total dipole moment: 21 -4.524322e-02 -5.086276e-02 -2.230777e-02 7.163523e-02 -1.149968e-01 -1.292803e-01 -5.670072e-02 1.820786e-01 < Total dipole moment: 22 -1.360801e-01 -6.815185e-02 -3.596039e-02 1.563829e-01 -3.458812e-01 -1.732248e-01 -9.140222e-02 3.974858e-01 < Total dipole moment: 23 -7.969887e-02 -3.534429e-02 -5.039008e-02 1.006990e-01 -2.025744e-01 -8.983625e-02 -1.280788e-01 2.559514e-01 < Total dipole moment: 24 -8.568420e-02 -5.929069e-02 -3.673607e-02 1.104840e-01 -2.177876e-01 -1.507019e-01 -9.337378e-02 2.808223e-01 < Total dipole moment: 25 -7.558790e-02 -1.357884e-01 -9.575485e-03 1.557040e-01 -1.921253e-01 -3.451399e-01 -2.433846e-02 3.957601e-01 < Total dipole moment: 26 -6.063157e-02 -6.701705e-02 -3.836795e-02 9.818132e-02 -1.541101e-01 -1.703404e-01 -9.752161e-02 2.495521e-01 < Total dipole moment: 27 -5.175358e-02 -1.440946e-01 -1.132111e-02 1.535248e-01 -1.315445e-01 -3.662520e-01 -2.877540e-02 3.902211e-01 < Total dipole moment: 28 3.557718e-02 6.740157e-02 2.445454e-02 8.004206e-02 9.042820e-02 1.713177e-01 6.215725e-02 2.034467e-01 < Total dipole moment: 29 3.944348e-02 5.470815e-02 5.318554e-03 6.765395e-02 1.002553e-01 1.390543e-01 1.351842e-02 1.719592e-01 < Total dipole moment: 30 8.298342e-03 1.890060e-02 -1.190399e-04 2.064241e-02 2.109229e-02 4.804053e-02 -3.025694e-04 5.246779e-02 < Total dipole moment: 31 -6.892535e-02 -3.273265e-02 -8.000874e-03 7.672121e-02 -1.751908e-01 -8.319812e-02 -2.033620e-02 1.950059e-01 < Total dipole moment: 32 -2.980876e-02 -5.373153e-03 -2.307332e-02 3.807639e-02 -7.576634e-02 -1.365720e-02 -5.864654e-02 9.678055e-02 < Total dipole moment: 33 -1.361596e-02 -2.116465e-02 -1.102214e-02 2.747406e-02 -3.460832e-02 -5.379518e-02 -2.801548e-02 6.983212e-02 < Total dipole moment: 34 -2.236496e-02 -1.297154e-02 -1.059882e-02 2.794257e-02 -5.684608e-02 -3.297038e-02 -2.693951e-02 7.102295e-02 < Total dipole moment: 35 -2.355693e-02 -1.589389e-02 -7.656715e-03 2.943076e-02 -5.987575e-02 -4.039824e-02 -1.946143e-02 7.480555e-02 < Total dipole moment: 36 -7.991322e-02 -6.279192e-02 -5.581098e-02 1.159475e-01 -2.031192e-01 -1.596012e-01 -1.418574e-01 2.947091e-01 < Total dipole moment: 37 -3.953015e-02 -5.073950e-02 -5.454238e-02 8.433268e-02 -1.004756e-01 -1.289670e-01 -1.386329e-01 2.143523e-01 < Total dipole moment: 38 -2.181591e-02 -1.933613e-01 4.452605e-04 1.945886e-01 -5.545052e-02 -4.914756e-01 1.131739e-03 4.945951e-01 < Total dipole moment: 39 1.349199e-01 1.270812e-01 2.851214e-02 1.875259e-01 3.429322e-01 3.230083e-01 7.247064e-02 4.766433e-01 < Total dipole moment: 40 6.040845e-02 -2.423414e-02 -6.956356e-03 6.545888e-02 1.535430e-01 -6.159706e-02 -1.768130e-02 1.663799e-01 < Total dipole moment: 41 -1.180504e-03 -3.499378e-02 -1.071976e-02 3.661792e-02 -3.000542e-03 -8.894534e-02 -2.724693e-02 9.307348e-02 < Total dipole moment: 42 -1.128452e-03 -2.694468e-02 -1.067901e-02 2.900570e-02 -2.868239e-03 -6.848656e-02 -2.714335e-02 7.372515e-02 < Total dipole moment: 43 -1.143925e-01 -8.499481e-02 -5.600176e-02 1.531208e-01 -2.907569e-01 -2.160353e-01 -1.423423e-01 3.891942e-01 < Total dipole moment: 44 -9.443409e-02 -7.661789e-02 -6.743385e-02 1.390519e-01 -2.400276e-01 -1.947433e-01 -1.713998e-01 3.534347e-01 < Total dipole moment: 45 -7.266608e-02 -2.165176e-01 -1.085566e-02 2.286440e-01 -1.846988e-01 -5.503330e-01 -2.759234e-02 5.811553e-01 < Total dipole moment: 46 8.193956e-02 9.869816e-02 1.693709e-02 1.293920e-01 2.082696e-01 2.508658e-01 4.304981e-02 3.288817e-01 < Total dipole moment: 47 -7.799364e-02 -6.804787e-02 -3.611107e-02 1.096245e-01 -1.982401e-01 -1.729605e-01 -9.178520e-02 2.786377e-01 < Total dipole moment: 48 7.925223e-03 -5.039652e-02 -1.868041e-02 5.432841e-02 2.014391e-02 -1.280952e-01 -4.748086e-02 1.380891e-01 < Total dipole moment: 49 -5.444130e-02 -5.054358e-02 -2.299649e-02 7.776469e-02 -1.383760e-01 -1.284690e-01 -5.845126e-02 1.976582e-01 > Total dipole moment: 0 6.604366e+00 -1.655409e-01 -1.818532e-02 6.606465e+00 1.678663e+01 -4.207631e-01 -4.622249e-02 1.679196e+01 > Total dipole moment: 1 6.604367e+00 -1.655409e-01 -1.818531e-02 6.606467e+00 1.678663e+01 -4.207631e-01 -4.622247e-02 1.679197e+01 > Total dipole moment: 2 6.605224e+00 -1.655452e-01 -1.818007e-02 6.607323e+00 1.678881e+01 -4.207741e-01 -4.620915e-02 1.679414e+01 > Total dipole moment: 3 6.605081e+00 -1.655593e-01 -1.819039e-02 6.607181e+00 1.678845e+01 -4.208098e-01 -4.623536e-02 1.679378e+01 > Total dipole moment: 4 7.555215e+00 -1.702556e-01 -1.231777e-02 7.557143e+00 1.920344e+01 -4.327466e-01 -3.130865e-02 1.920835e+01 > Total dipole moment: 5 7.712393e+00 -1.979528e-01 -2.726920e-02 7.714981e+00 1.960295e+01 -5.031459e-01 -6.931140e-02 1.960953e+01 > Total dipole moment: 6 7.707998e+00 -2.020815e-01 -2.061853e-02 7.710674e+00 1.959178e+01 -5.136401e-01 -5.240708e-02 1.959858e+01 > Total dipole moment: 7 6.604900e+00 -1.655627e-01 -1.818462e-02 6.607000e+00 1.678799e+01 -4.208185e-01 -4.622071e-02 1.679332e+01 > Total dipole moment: 8 6.614574e+00 -1.659228e-01 -1.814945e-02 6.616679e+00 1.681257e+01 -4.217338e-01 -4.613131e-02 1.681792e+01 > Total dipole moment: 9 6.600211e+00 -1.688328e-01 -1.844720e-02 6.602396e+00 1.677607e+01 -4.291303e-01 -4.688811e-02 1.678162e+01 > Total dipole moment: 10 6.606466e+00 -1.656040e-01 -1.820316e-02 6.608566e+00 1.679197e+01 -4.209235e-01 -4.626782e-02 1.679730e+01 > Total dipole moment: 11 6.606716e+00 -1.656150e-01 -1.818809e-02 6.608817e+00 1.679260e+01 -4.209513e-01 -4.622952e-02 1.679794e+01 > Total dipole moment: 12 6.575041e+00 -1.730060e-01 -1.942471e-02 6.577345e+00 1.671209e+01 -4.397375e-01 -4.937269e-02 1.671795e+01 > Total dipole moment: 13 6.502371e+00 -5.546913e-01 -4.341873e-02 6.526132e+00 1.652738e+01 -1.409885e+00 -1.103594e-01 1.658778e+01 > Total dipole moment: 14 6.604311e+00 -1.668944e-01 -1.827550e-02 6.606445e+00 1.678649e+01 -4.242033e-01 -4.645170e-02 1.679191e+01 > Total dipole moment: 15 6.605618e+00 -1.683874e-01 -1.854248e-02 6.607789e+00 1.678981e+01 -4.279983e-01 -4.713029e-02 1.679533e+01 > Total dipole moment: 16 6.621620e+00 -1.994199e-01 -1.737157e-02 6.624645e+00 1.683048e+01 -5.068749e-01 -4.415413e-02 1.683817e+01 > Total dipole moment: 17 6.687293e+00 -3.634073e-01 -1.362443e-02 6.697174e+00 1.699741e+01 -9.236895e-01 -3.462986e-02 1.702252e+01 > Total dipole moment: 18 6.607329e+00 -1.586755e-01 -1.812033e-02 6.609258e+00 1.679416e+01 -4.033129e-01 -4.605730e-02 1.679906e+01 > Total dipole moment: 19 6.692011e+00 -4.006176e-01 -1.303371e-02 6.704005e+00 1.700940e+01 -1.018268e+00 -3.312839e-02 1.703988e+01 > Total dipole moment: 20 6.603423e+00 -1.482567e-01 -1.823532e-02 6.605112e+00 1.678423e+01 -3.768309e-01 -4.634957e-02 1.678852e+01 > Total dipole moment: 21 6.428919e+00 2.107107e-01 -2.654779e-02 6.432426e+00 1.634069e+01 5.355733e-01 -6.747777e-02 1.634960e+01 > Total dipole moment: 22 6.402873e+00 -2.115431e-01 -2.873988e-02 6.406431e+00 1.627448e+01 -5.376891e-01 -7.304949e-02 1.628353e+01 > Total dipole moment: 23 6.358684e+00 -6.844724e-01 -1.004928e-02 6.395425e+00 1.616217e+01 -1.739756e+00 -2.554273e-02 1.625555e+01 > Total dipole moment: 24 6.599466e+00 -1.657718e-01 -1.851902e-02 6.601574e+00 1.677417e+01 -4.213500e-01 -4.707065e-02 1.677953e+01 > Total dipole moment: 25 6.264814e+00 7.842002e-01 -1.673228e-02 6.313726e+00 1.592357e+01 1.993239e+00 -4.252923e-02 1.604790e+01 > Total dipole moment: 26 6.137968e+00 -2.237363e-01 -3.650826e-02 6.142153e+00 1.560116e+01 -5.686811e-01 -9.279477e-02 1.561180e+01 > Total dipole moment: 27 6.519780e+00 -2.014720e-01 -2.078859e-02 6.522925e+00 1.657163e+01 -5.120909e-01 -5.283933e-02 1.657962e+01 > Total dipole moment: 28 6.539886e+00 -1.930032e-01 -1.886459e-02 6.542761e+00 1.662274e+01 -4.905653e-01 -4.794903e-02 1.663004e+01 > Total dipole moment: 29 6.596336e+00 -1.692159e-01 -1.841089e-02 6.598532e+00 1.676622e+01 -4.301040e-01 -4.679583e-02 1.677180e+01 > Total dipole moment: 30 6.599561e+00 -1.674494e-01 -1.831691e-02 6.601710e+00 1.677441e+01 -4.256140e-01 -4.655695e-02 1.677988e+01 > Total dipole moment: 31 5.564297e+00 -5.531926e-01 -4.558969e-02 5.591914e+00 1.414304e+01 -1.406076e+00 -1.158775e-01 1.421323e+01 > Total dipole moment: 32 5.905350e+00 -6.414032e-01 -8.748807e-03 5.940087e+00 1.500991e+01 -1.630285e+00 -2.223725e-02 1.509820e+01 > Total dipole moment: 33 5.747779e+00 7.652402e-01 -1.535557e-02 5.798516e+00 1.460940e+01 1.945047e+00 -3.902996e-02 1.473836e+01 > Total dipole moment: 34 5.237380e+00 -6.346080e-01 -4.849309e-02 5.275911e+00 1.331210e+01 -1.613013e+00 -1.232572e-01 1.341003e+01 > Total dipole moment: 35 5.244877e+00 -6.349183e-01 -4.824966e-02 5.283387e+00 1.333115e+01 -1.613802e+00 -1.226384e-01 1.342903e+01 > Total dipole moment: 36 5.632726e+00 -6.695425e-01 -6.451048e-03 5.672383e+00 1.431696e+01 -1.701808e+00 -1.639693e-02 1.441776e+01 > Total dipole moment: 37 5.640147e+00 -6.719002e-01 -5.430607e-03 5.680029e+00 1.433583e+01 -1.707800e+00 -1.380323e-02 1.443720e+01 > Total dipole moment: 38 5.488683e+00 8.698658e-01 -1.264768e-02 5.557200e+00 1.395084e+01 2.210979e+00 -3.214721e-02 1.412500e+01 > Total dipole moment: 39 5.497428e+00 8.701488e-01 -1.240535e-02 5.565881e+00 1.397307e+01 2.211698e+00 -3.153127e-02 1.414706e+01 > Total dipole moment: 40 5.942470e+00 -5.868146e-01 -4.539458e-02 5.971546e+00 1.510425e+01 -1.491534e+00 -1.153815e-01 1.517816e+01 > Total dipole moment: 41 6.252229e+00 -6.632941e-01 -6.783827e-03 6.287319e+00 1.589158e+01 -1.685926e+00 -1.724277e-02 1.598077e+01 > Total dipole moment: 42 6.119066e+00 7.578015e-01 -1.426005e-02 6.165828e+00 1.555312e+01 1.926140e+00 -3.624545e-02 1.567197e+01 > Total dipole moment: 43 7.184173e+00 -1.650147e-01 -9.513771e-03 7.186074e+00 1.826035e+01 -4.194255e-01 -2.418160e-02 1.826518e+01 > Total dipole moment: 44 7.336541e+00 -1.836723e-01 -2.431397e-02 7.338880e+00 1.864763e+01 -4.668484e-01 -6.179996e-02 1.865358e+01 > Total dipole moment: 45 7.337278e+00 -1.889535e-01 -1.587648e-02 7.339728e+00 1.864950e+01 -4.802721e-01 -4.035399e-02 1.865573e+01 > Total dipole moment: 46 5.206186e+00 -3.328036e-01 -6.096029e-02 5.217169e+00 1.323281e+01 -8.459025e-01 -1.549456e-01 1.326072e+01 > Total dipole moment: 47 5.592869e+00 -6.422950e-01 -4.863407e-02 5.629839e+00 1.421566e+01 -1.632551e+00 -1.236155e-01 1.430963e+01 > Total dipole moment: 48 5.986898e+00 -6.821311e-01 -6.258625e-03 6.025636e+00 1.521718e+01 -1.733805e+00 -1.590784e-02 1.531564e+01 > Total dipole moment: 49 5.845376e+00 8.571559e-01 -1.296499e-02 5.907901e+00 1.485747e+01 2.178673e+00 -3.295374e-02 1.501639e+01 < Electronic dipole moment: 0 1.021447e-02 -2.134363e-02 5.219918e-04 2.366767e-02 2.596259e-02 -5.425011e-02 1.326771e-03 6.015722e-02 < Electronic dipole moment: 1 2.915848e-03 -7.026638e-02 -2.552386e-03 7.037315e-02 7.411347e-03 -1.785994e-01 -6.487518e-03 1.788707e-01 < Electronic dipole moment: 2 -1.057709e-02 -2.703216e-02 -2.102806e-02 3.584400e-02 -2.688429e-02 -6.870892e-02 -5.344800e-02 9.110637e-02 < Electronic dipole moment: 3 -6.308996e-02 -3.978076e-02 -2.585192e-02 7.893778e-02 -1.603587e-01 -1.011126e-01 -6.570903e-02 2.006399e-01 < Electronic dipole moment: 4 1.315170e-01 9.566351e-02 3.773512e-02 1.669496e-01 3.342829e-01 2.431524e-01 9.591314e-02 4.243436e-01 < Electronic dipole moment: 5 8.866195e-02 5.120842e-02 2.328552e-02 1.050022e-01 2.253562e-01 1.301588e-01 5.918591e-02 2.668890e-01 < Electronic dipole moment: 6 4.334901e-02 4.055099e-02 1.984555e-02 6.258886e-02 1.101822e-01 1.030704e-01 5.044237e-02 1.590851e-01 < Electronic dipole moment: 7 8.880315e-03 -1.008644e-01 4.237089e-03 1.013432e-01 2.257151e-02 -2.563718e-01 1.076961e-02 2.575888e-01 < Electronic dipole moment: 8 -7.360138e-02 -5.403760e-02 -3.994277e-02 9.966268e-02 -1.870761e-01 -1.373499e-01 -1.015244e-01 2.533173e-01 < Electronic dipole moment: 9 4.628162e-02 -4.855174e-03 9.257775e-03 4.744752e-02 1.176362e-01 -1.234062e-02 2.353092e-02 1.205996e-01 < Electronic dipole moment: 10 -7.992585e-03 -2.035740e-02 8.425157e-03 2.343690e-02 -2.031513e-02 -5.174337e-02 2.141462e-02 5.957068e-02 < Electronic dipole moment: 11 -1.807129e-02 -8.963211e-02 -5.800960e-03 9.161952e-02 -4.593264e-02 -2.278221e-01 -1.474457e-02 2.328736e-01 < Electronic dipole moment: 12 5.079290e-03 -7.201178e-02 -3.875269e-03 7.229463e-02 1.291027e-02 -1.830357e-01 -9.849954e-03 1.837547e-01 < Electronic dipole moment: 13 4.555676e-02 -9.783432e-03 1.195005e-02 4.810341e-02 1.157938e-01 -2.486701e-02 3.037400e-02 1.222667e-01 < Electronic dipole moment: 14 7.250050e-02 3.015972e-02 2.243906e-02 8.166666e-02 1.842779e-01 7.665838e-02 5.703442e-02 2.075760e-01 < Electronic dipole moment: 15 7.457541e-02 1.927237e-02 2.119692e-02 7.988883e-02 1.895518e-01 4.898548e-02 5.387721e-02 2.030572e-01 < Electronic dipole moment: 16 -3.629414e-02 -4.325177e-02 -4.104692e-02 6.980566e-02 -9.225051e-02 -1.099351e-01 -1.043309e-01 1.774283e-01 < Electronic dipole moment: 17 -2.869804e-02 -1.727928e-01 6.719765e-03 1.752886e-01 -7.294315e-02 -4.391957e-01 1.707994e-02 4.455393e-01 < Electronic dipole moment: 18 1.234473e-01 1.223852e-01 3.543701e-02 1.774067e-01 3.137717e-01 3.110721e-01 9.007192e-02 4.509230e-01 < Electronic dipole moment: 19 5.845765e-02 -1.484816e-02 3.363451e-03 6.040759e-02 1.485845e-01 -3.774026e-02 8.549041e-03 1.535408e-01 < Electronic dipole moment: 20 -3.750808e-03 -1.636960e-02 -1.473813e-03 1.685836e-02 -9.533606e-03 -4.160737e-02 -3.746059e-03 4.284969e-02 < Electronic dipole moment: 21 -1.760994e-02 -3.965499e-02 -8.219967e-03 4.416103e-02 -4.476002e-02 -1.007930e-01 -2.089308e-02 1.122462e-01 < Electronic dipole moment: 22 -1.084468e-01 -5.694409e-02 -2.187259e-02 1.244257e-01 -2.756444e-01 -1.447375e-01 -5.559458e-02 3.162586e-01 < Electronic dipole moment: 23 -5.206560e-02 -2.413653e-02 -3.630227e-02 6.790621e-02 -1.323376e-01 -6.134895e-02 -9.227119e-02 1.726004e-01 < Electronic dipole moment: 24 -5.805093e-02 -4.808292e-02 -2.264826e-02 7.870719e-02 -1.475508e-01 -1.222146e-01 -5.756614e-02 2.000538e-01 < Electronic dipole moment: 25 -4.795462e-02 -1.245807e-01 4.512322e-03 1.335678e-01 -1.218885e-01 -3.166525e-01 1.146918e-02 3.394955e-01 < Electronic dipole moment: 26 -3.299829e-02 -5.580929e-02 -2.428014e-02 6.923214e-02 -8.387331e-02 -1.418531e-01 -6.171397e-02 1.759706e-01 < Electronic dipole moment: 27 -2.412030e-02 -1.328868e-01 2.766696e-03 1.350865e-01 -6.130770e-02 -3.377647e-01 7.032240e-03 3.433556e-01 < Electronic dipole moment: 28 6.321046e-02 7.860933e-02 3.854235e-02 1.079838e-01 1.606650e-01 1.998050e-01 9.796489e-02 2.744675e-01 < Electronic dipole moment: 29 6.707675e-02 6.591592e-02 1.940636e-02 9.602503e-02 1.704921e-01 1.675416e-01 4.932606e-02 2.440713e-01 < Electronic dipole moment: 30 3.593162e-02 3.010836e-02 1.396877e-02 4.891545e-02 9.132908e-02 7.652784e-02 3.550507e-02 1.243307e-01 < Electronic dipole moment: 31 -4.129207e-02 -2.152488e-02 6.086933e-03 4.696176e-02 -1.049540e-01 -5.471081e-02 1.547144e-02 1.193649e-01 < Electronic dipole moment: 32 -2.175489e-03 5.834613e-03 -8.985514e-03 1.093229e-02 -5.529541e-03 1.483011e-02 -2.283890e-02 2.778711e-02 < Electronic dipole moment: 33 1.401732e-02 -9.956882e-03 3.065669e-03 1.746491e-02 3.562848e-02 -2.530788e-02 7.792155e-03 4.439138e-02 < Electronic dipole moment: 34 5.268314e-03 -1.763776e-03 3.488991e-03 6.560418e-03 1.339072e-02 -4.483073e-03 8.868131e-03 1.667492e-02 < Electronic dipole moment: 35 4.076350e-03 -4.686121e-03 6.431092e-03 8.940654e-03 1.036105e-02 -1.191093e-02 1.634621e-02 2.272488e-02 < Electronic dipole moment: 36 -5.227995e-02 -5.158415e-02 -4.172317e-02 8.446858e-02 -1.328824e-01 -1.311139e-01 -1.060498e-01 2.146978e-01 < Electronic dipole moment: 37 -1.189687e-02 -3.953174e-02 -4.045457e-02 5.780023e-02 -3.023884e-02 -1.004797e-01 -1.028253e-01 1.469136e-01 < Electronic dipole moment: 38 5.817370e-03 -1.821536e-01 1.453307e-02 1.828250e-01 1.478628e-02 -4.629883e-01 3.693938e-02 4.646949e-01 < Electronic dipole moment: 39 1.625531e-01 1.382890e-01 4.259995e-02 2.176284e-01 4.131690e-01 3.514956e-01 1.082783e-01 5.531563e-01 < Electronic dipole moment: 40 8.804172e-02 -1.302638e-02 7.131450e-03 8.928544e-02 2.237798e-01 -3.310976e-02 1.812634e-02 2.269410e-01 < Electronic dipole moment: 41 2.645277e-02 -2.378602e-02 3.368043e-03 3.573328e-02 6.723625e-02 -6.045804e-02 8.560713e-03 9.082496e-02 < Electronic dipole moment: 42 2.650482e-02 -1.573691e-02 3.408795e-03 3.101251e-02 6.736856e-02 -3.999925e-02 8.664294e-03 7.882597e-02 < Electronic dipole moment: 43 -8.675925e-02 -7.378705e-02 -4.191395e-02 1.213609e-01 -2.205201e-01 -1.875480e-01 -1.065347e-01 3.084688e-01 < Electronic dipole moment: 44 -6.680081e-02 -6.541013e-02 -5.334605e-02 1.076412e-01 -1.697908e-01 -1.662560e-01 -1.355922e-01 2.735968e-01 < Electronic dipole moment: 45 -4.503280e-02 -2.053099e-01 3.232147e-03 2.102155e-01 -1.144620e-01 -5.218457e-01 8.215300e-03 5.343145e-01 < Electronic dipole moment: 46 1.095728e-01 1.099059e-01 3.102490e-02 1.582658e-01 2.785064e-01 2.793531e-01 7.885745e-02 4.022716e-01 < Electronic dipole moment: 47 -5.036036e-02 -5.684011e-02 -2.202326e-02 7.906951e-02 -1.280033e-01 -1.444732e-01 -5.597756e-02 2.009747e-01 < Electronic dipole moment: 48 3.555850e-02 -3.918875e-02 -4.592599e-03 5.311551e-02 9.038071e-02 -9.960790e-02 -1.167322e-02 1.350062e-01 < Electronic dipole moment: 49 -2.680802e-02 -3.933582e-02 -8.908685e-03 4.842872e-02 -6.813920e-02 -9.998170e-02 -2.264362e-02 1.230936e-01 > Electronic dipole moment: 0 6.634975e+00 -1.539409e-01 -4.064333e-03 6.636762e+00 1.686443e+01 -3.912787e-01 -1.033051e-02 1.686897e+01 > Electronic dipole moment: 1 6.634977e+00 -1.539409e-01 -4.064324e-03 6.636763e+00 1.686443e+01 -3.912787e-01 -1.033048e-02 1.686897e+01 > Electronic dipole moment: 2 6.635833e+00 -1.539452e-01 -4.059084e-03 6.637620e+00 1.686661e+01 -3.912897e-01 -1.031716e-02 1.687115e+01 > Electronic dipole moment: 3 6.635691e+00 -1.539592e-01 -4.069395e-03 6.637478e+00 1.686625e+01 -3.913254e-01 -1.034337e-02 1.687079e+01 > Electronic dipole moment: 4 7.585824e+00 -1.586555e-01 1.803220e-03 7.587484e+00 1.928125e+01 -4.032622e-01 4.583330e-03 1.928546e+01 > Electronic dipole moment: 5 7.743002e+00 -1.863527e-01 -1.314821e-02 7.745255e+00 1.968075e+01 -4.736615e-01 -3.341942e-02 1.968648e+01 > Electronic dipole moment: 6 7.738607e+00 -1.904814e-01 -6.497536e-03 7.740954e+00 1.966958e+01 -4.841556e-01 -1.651509e-02 1.967555e+01 > Electronic dipole moment: 7 6.635510e+00 -1.539626e-01 -4.063631e-03 6.637297e+00 1.686579e+01 -3.913341e-01 -1.032872e-02 1.687033e+01 > Electronic dipole moment: 8 6.645183e+00 -1.543227e-01 -4.028460e-03 6.646976e+00 1.689037e+01 -3.922493e-01 -1.023933e-02 1.689493e+01 > Electronic dipole moment: 9 6.630820e+00 -1.572328e-01 -4.326207e-03 6.632686e+00 1.685387e+01 -3.996459e-01 -1.099612e-02 1.685861e+01 > Electronic dipole moment: 10 6.637075e+00 -1.540040e-01 -4.082166e-03 6.638863e+00 1.686977e+01 -3.914391e-01 -1.037583e-02 1.687431e+01 > Electronic dipole moment: 11 6.637325e+00 -1.540149e-01 -4.067101e-03 6.639113e+00 1.687040e+01 -3.914669e-01 -1.033754e-02 1.687495e+01 > Electronic dipole moment: 12 6.605650e+00 -1.614059e-01 -5.303717e-03 6.607624e+00 1.678989e+01 -4.102531e-01 -1.348071e-02 1.679491e+01 > Electronic dipole moment: 13 6.532981e+00 -5.430912e-01 -2.929774e-02 6.555581e+00 1.660518e+01 -1.380400e+00 -7.446745e-02 1.666263e+01 > Electronic dipole moment: 14 6.634921e+00 -1.552943e-01 -4.154512e-03 6.636739e+00 1.686429e+01 -3.947189e-01 -1.055972e-02 1.686891e+01 > Electronic dipole moment: 15 6.636227e+00 -1.567874e-01 -4.421491e-03 6.638080e+00 1.686761e+01 -3.985138e-01 -1.123831e-02 1.687232e+01 > Electronic dipole moment: 16 6.652230e+00 -1.878198e-01 -3.250579e-03 6.654882e+00 1.690829e+01 -4.773905e-01 -8.262150e-03 1.691503e+01 > Electronic dipole moment: 17 6.717903e+00 -3.518073e-01 4.965568e-04 6.727108e+00 1.707521e+01 -8.942051e-01 1.262122e-03 1.709861e+01 > Electronic dipole moment: 18 6.637938e+00 -1.470754e-01 -3.999342e-03 6.639568e+00 1.687196e+01 -3.738284e-01 -1.016532e-02 1.687610e+01 > Electronic dipole moment: 19 6.722621e+00 -3.890175e-01 1.087280e-03 6.733867e+00 1.708720e+01 -9.887841e-01 2.763591e-03 1.711579e+01 > Electronic dipole moment: 20 6.634033e+00 -1.366566e-01 -4.114329e-03 6.635441e+00 1.686203e+01 -3.473465e-01 -1.045758e-02 1.686561e+01 > Electronic dipole moment: 21 6.459529e+00 2.223108e-01 -1.242680e-02 6.463365e+00 1.641849e+01 5.650578e-01 -3.158579e-02 1.642824e+01 > Electronic dipole moment: 22 6.433482e+00 -1.999431e-01 -1.461889e-02 6.436605e+00 1.635228e+01 -5.082047e-01 -3.715751e-02 1.636022e+01 > Electronic dipole moment: 23 6.389293e+00 -6.728723e-01 4.071707e-03 6.424628e+00 1.623997e+01 -1.710271e+00 1.034925e-02 1.632978e+01 > Electronic dipole moment: 24 6.630075e+00 -1.541717e-01 -4.398026e-03 6.631869e+00 1.685197e+01 -3.918656e-01 -1.117867e-02 1.685653e+01 > Electronic dipole moment: 25 6.295423e+00 7.958003e-01 -2.611292e-03 6.345523e+00 1.600137e+01 2.022723e+00 -6.637244e-03 1.612871e+01 > Electronic dipole moment: 26 6.168578e+00 -2.121363e-01 -2.238727e-02 6.172265e+00 1.567896e+01 -5.391967e-01 -5.690279e-02 1.568834e+01 > Electronic dipole moment: 27 6.550389e+00 -1.898720e-01 -6.667597e-03 6.553144e+00 1.664943e+01 -4.826065e-01 -1.694735e-02 1.665643e+01 > Electronic dipole moment: 28 6.570496e+00 -1.814031e-01 -4.743605e-03 6.573001e+00 1.670054e+01 -4.610809e-01 -1.205704e-02 1.670691e+01 > Electronic dipole moment: 29 6.626945e+00 -1.576158e-01 -4.289904e-03 6.628821e+00 1.684402e+01 -4.006195e-01 -1.090385e-02 1.684879e+01 > Electronic dipole moment: 30 6.630170e+00 -1.558493e-01 -4.195920e-03 6.632003e+00 1.685221e+01 -3.961296e-01 -1.066497e-02 1.685687e+01 > Electronic dipole moment: 31 5.594907e+00 -5.415926e-01 -3.146870e-02 5.621147e+00 1.422084e+01 -1.376591e+00 -7.998547e-02 1.428753e+01 > Electronic dipole moment: 32 5.935960e+00 -6.298031e-01 5.372182e-03 5.969280e+00 1.508771e+01 -1.600800e+00 1.365473e-02 1.517240e+01 > Electronic dipole moment: 33 5.778388e+00 7.768403e-01 -1.234576e-03 5.830373e+00 1.468720e+01 1.974531e+00 -3.137981e-03 1.481933e+01 > Electronic dipole moment: 34 5.267990e+00 -6.230080e-01 -3.437210e-02 5.304813e+00 1.338990e+01 -1.583529e+00 -8.736518e-02 1.348349e+01 > Electronic dipole moment: 35 5.275486e+00 -6.233183e-01 -3.412867e-02 5.312292e+00 1.340895e+01 -1.584317e+00 -8.674644e-02 1.350250e+01 > Electronic dipole moment: 36 5.663335e+00 -6.579425e-01 7.669942e-03 5.701431e+00 1.439476e+01 -1.672323e+00 1.949505e-02 1.449159e+01 > Electronic dipole moment: 37 5.670756e+00 -6.603001e-01 8.690382e-03 5.709076e+00 1.441363e+01 -1.678316e+00 2.208875e-02 1.451103e+01 > Electronic dipole moment: 38 5.519292e+00 8.814659e-01 1.473308e-03 5.589237e+00 1.402864e+01 2.240463e+00 3.744777e-03 1.420643e+01 > Electronic dipole moment: 39 5.528038e+00 8.817489e-01 1.715637e-03 5.597918e+00 1.405087e+01 2.241183e+00 4.360716e-03 1.422849e+01 > Electronic dipole moment: 40 5.973079e+00 -5.752145e-01 -3.127359e-02 6.000794e+00 1.518206e+01 -1.462050e+00 -7.948955e-02 1.525250e+01 > Electronic dipole moment: 41 6.282839e+00 -6.516941e-01 7.337163e-03 6.316551e+00 1.596939e+01 -1.656441e+00 1.864921e-02 1.605507e+01 > Electronic dipole moment: 42 6.149675e+00 7.694016e-01 -1.390649e-04 6.197619e+00 1.563092e+01 1.955624e+00 -3.534678e-04 1.575278e+01 > Electronic dipole moment: 43 7.214782e+00 -1.534146e-01 4.607218e-03 7.216415e+00 1.833815e+01 -3.899411e-01 1.171038e-02 1.834230e+01 > Electronic dipole moment: 44 7.367151e+00 -1.720722e-01 -1.019298e-02 7.369167e+00 1.872543e+01 -4.373640e-01 -2.590798e-02 1.873056e+01 > Electronic dipole moment: 45 7.367888e+00 -1.773535e-01 -1.755488e-03 7.370022e+00 1.872731e+01 -4.507876e-01 -4.462005e-03 1.873273e+01 > Electronic dipole moment: 46 5.236796e+00 -3.212035e-01 -4.683930e-02 5.246846e+00 1.331061e+01 -8.164181e-01 -1.190536e-01 1.333616e+01 > Electronic dipole moment: 47 5.623478e+00 -6.306950e-01 -3.451308e-02 5.658841e+00 1.429346e+01 -1.603067e+00 -8.772351e-02 1.438334e+01 > Electronic dipole moment: 48 6.017507e+00 -6.705310e-01 7.862364e-03 6.054756e+00 1.529498e+01 -1.704320e+00 1.998414e-02 1.538966e+01 > Electronic dipole moment: 49 5.875985e+00 8.687559e-01 1.155995e-03 5.939860e+00 1.493527e+01 2.208158e+00 2.938248e-03 1.509762e+01 < Transition dipole moment: 0 -> 1 -1.124718e-01 -1.555428e-01 -2.557114e-02 1.936423e-01 -2.858749e-01 -3.953505e-01 -6.499537e-02 4.921899e-01 < Transition dipole moment: 0 -> 2 3.484955e-02 6.430813e-02 1.359930e+00 1.361895e+00 8.857874e-02 1.634550e-01 3.456597e+00 3.461593e+00 < Transition dipole moment: 0 -> 3 1.614623e-01 1.345599e+00 -7.325338e-02 1.357230e+00 4.103962e-01 3.420173e+00 -1.861916e-01 3.449736e+00 < Transition dipole moment: 0 -> 4 -1.700429e-03 -8.986810e-02 -1.312093e-01 1.590442e-01 -4.322060e-03 -2.284220e-01 -3.335008e-01 4.042500e-01 < Transition dipole moment: 0 -> 5 -2.051687e-02 -1.357546e-02 -1.948417e-02 3.138260e-02 -5.214868e-02 -3.450540e-02 -4.952382e-02 7.976664e-02 < Transition dipole moment: 0 -> 6 -2.268756e-03 2.313466e-03 1.808323e-02 1.837124e-02 -5.766605e-03 5.880245e-03 4.596299e-02 4.669505e-02 < Transition dipole moment: 0 -> 7 -6.043993e-02 -5.737681e-03 1.581588e-01 1.694111e-01 -1.536230e-01 -1.458373e-02 4.019996e-01 4.306001e-01 < Transition dipole moment: 0 -> 8 -1.548470e+00 2.490749e-01 5.155918e-02 1.569221e+00 -3.935818e+00 6.330853e-01 1.310504e-01 3.988563e+00 < Transition dipole moment: 0 -> 9 5.796514e-02 2.807689e-02 6.840624e-01 6.870878e-01 1.473327e-01 7.136435e-02 1.738714e+00 1.746403e+00 < Transition dipole moment: 0 -> 10 -1.560732e-01 -6.353561e-01 2.327927e-02 6.546588e-01 -3.966985e-01 -1.614915e+00 5.917000e-02 1.663977e+00 < Transition dipole moment: 0 -> 11 4.342644e-02 1.164146e-01 -2.539599e-02 1.268195e-01 1.103790e-01 2.958965e-01 -6.455018e-02 3.223430e-01 < Transition dipole moment: 0 -> 12 -1.833216e-02 -1.981193e-02 -2.395210e-01 2.410371e-01 -4.659571e-02 -5.035690e-02 -6.088018e-01 6.126553e-01 < Transition dipole moment: 0 -> 13 1.247361e-03 3.478136e-03 -3.648441e-02 3.667104e-02 3.170477e-03 8.840540e-03 -9.273414e-02 9.320852e-02 < Transition dipole moment: 0 -> 14 -4.024228e-03 7.661903e-03 -4.166158e-03 9.605001e-03 -1.022857e-02 1.947462e-02 -1.058932e-02 2.441348e-02 < Transition dipole moment: 0 -> 15 -2.384642e-03 -1.758079e-03 2.164518e-03 3.669127e-03 -6.061157e-03 -4.468591e-03 5.501657e-03 9.325994e-03 < Transition dipole moment: 0 -> 16 7.393857e-03 -3.651576e-02 -6.125010e-01 6.136330e-01 1.879331e-02 -9.281384e-02 -1.556822e+00 1.559700e+00 < Transition dipole moment: 0 -> 17 -4.869395e-03 -6.668801e-01 4.846687e-02 6.686567e-01 -1.237677e-02 -1.695040e+00 1.231905e-01 1.699556e+00 < Transition dipole moment: 0 -> 18 4.141428e-03 6.174573e-02 1.732511e-02 6.426388e-02 1.052646e-02 1.569420e-01 4.403605e-02 1.633425e-01 < Transition dipole moment: 0 -> 19 -2.293066e-03 -2.431465e-02 -2.679646e-02 3.625618e-02 -5.828394e-03 -6.180168e-02 -6.810982e-02 9.215403e-02 < Transition dipole moment: 0 -> 20 -1.284868e-02 1.717661e-02 -1.331893e-02 2.524913e-02 -3.265809e-02 4.365859e-02 -3.385336e-02 6.417689e-02 < Transition dipole moment: 0 -> 21 4.027431e-01 6.147732e-02 1.868397e-02 4.078364e-01 1.023671e+00 1.562598e-01 4.748991e-02 1.036617e+00 < Transition dipole moment: 0 -> 22 -8.592007e-03 -2.063336e-03 -4.262574e-03 9.810681e-03 -2.183871e-02 -5.244477e-03 -1.083438e-02 2.493627e-02 < Transition dipole moment: 0 -> 23 1.364250e-02 -1.117858e-03 2.508817e-04 1.369052e-02 3.467578e-02 -2.841313e-03 6.376778e-04 3.479784e-02 < Transition dipole moment: 0 -> 24 -2.459700e-03 5.338998e-03 1.701843e-02 1.800506e-02 -6.251935e-03 1.357038e-02 4.325655e-02 4.576430e-02 < Transition dipole moment: 0 -> 25 -1.097144e-03 1.533767e-02 -3.837832e-02 4.134421e-02 -2.788662e-03 3.898448e-02 -9.754798e-02 1.050865e-01 < Transition dipole moment: 0 -> 26 -1.984366e-03 4.995532e-04 2.435194e-03 3.180791e-03 -5.043756e-03 1.269738e-03 6.189647e-03 8.084766e-03 < Transition dipole moment: 0 -> 27 3.228320e-03 4.611708e-02 -1.428082e-01 1.501046e-01 8.205573e-03 1.172179e-01 -3.629822e-01 3.815278e-01 < Transition dipole moment: 0 -> 28 -1.922152e-02 8.861090e-02 7.443477e-01 7.498499e-01 -4.885624e-02 2.252265e-01 1.891944e+00 1.905929e+00 < Transition dipole moment: 0 -> 29 -9.470280e-02 6.249260e-01 -8.059545e-02 6.371787e-01 -2.407106e-01 1.588404e+00 -2.048532e-01 1.619547e+00 < Transition dipole moment: 0 -> 30 1.237835e-01 3.133674e-01 1.531218e-02 3.372773e-01 3.146263e-01 7.965007e-01 3.891970e-02 8.572735e-01 < Transition dipole moment: 0 -> 31 4.230352e-02 1.224778e-01 6.358637e-02 1.443386e-01 1.075249e-01 3.113076e-01 1.616205e-01 3.668722e-01 < Transition dipole moment: 0 -> 32 1.070279e-02 -2.935629e-03 1.965136e-02 2.256865e-02 2.720379e-02 -7.461625e-03 4.994880e-02 5.736379e-02 < Transition dipole moment: 0 -> 33 -5.030581e-03 -4.486443e-02 1.039231e-01 1.133055e-01 -1.278646e-02 -1.140340e-01 2.641462e-01 2.879939e-01 < Transition dipole moment: 0 -> 34 3.294886e-02 3.173135e-01 -1.382480e-01 3.476866e-01 8.374767e-02 8.065306e-01 -3.513914e-01 8.837314e-01 < Transition dipole moment: 0 -> 35 -1.478357e-02 -1.462943e-01 -2.670640e-01 3.048668e-01 -3.757610e-02 -3.718430e-01 -6.788092e-01 7.748942e-01 < Transition dipole moment: 0 -> 36 3.937441e-02 4.813207e-04 1.027499e-03 3.939075e-02 1.000798e-01 1.223395e-03 2.611642e-03 1.001213e-01 < Transition dipole moment: 0 -> 37 2.743039e-02 4.390596e-04 5.772482e-03 2.803463e-02 6.972111e-02 1.115978e-03 1.467219e-02 7.125694e-02 < Transition dipole moment: 0 -> 38 5.654039e-02 1.276171e-03 6.601204e-04 5.655864e-02 1.437114e-01 3.243704e-03 1.677859e-03 1.437577e-01 < Transition dipole moment: 0 -> 39 1.083276e+00 -2.029859e-02 -2.597212e-03 1.083469e+00 2.753414e+00 -5.159389e-02 -6.601456e-03 2.753905e+00 < Transition dipole moment: 0 -> 40 2.782413e-02 3.664596e-04 7.757439e-03 2.888761e-02 7.072189e-02 9.314476e-04 1.971745e-02 7.342500e-02 < Transition dipole moment: 0 -> 41 1.424401e-03 4.672089e-03 2.593096e-03 5.530052e-03 3.620466e-03 1.187527e-02 6.590993e-03 1.405599e-02 < Transition dipole moment: 0 -> 42 7.996250e-02 -5.712336e-03 3.257212e-04 8.016694e-02 2.032444e-01 -1.451931e-02 8.279008e-04 2.037641e-01 < Transition dipole moment: 0 -> 43 1.040345e+00 -1.202236e-02 2.951970e-03 1.040418e+00 2.644293e+00 -3.055780e-02 7.503161e-03 2.644480e+00 < Transition dipole moment: 0 -> 44 -3.734679e-02 -1.807736e-02 -2.384790e-01 2.420615e-01 -9.492608e-02 -4.594807e-02 -6.061532e-01 6.152592e-01 < Transition dipole moment: 0 -> 45 -1.541508e-01 -2.241568e-01 1.368653e-02 2.723895e-01 -3.918122e-01 -5.697498e-01 3.478770e-02 6.923452e-01 < Transition dipole moment: 0 -> 46 3.794475e-02 4.129665e-03 4.140399e-03 3.839272e-02 9.644595e-02 1.049656e-02 1.052385e-02 9.758458e-02 < Transition dipole moment: 0 -> 47 -7.926561e-01 3.553378e-02 4.889691e-03 7.934673e-01 -2.014731e+00 9.031787e-02 1.242836e-02 2.016793e+00 < Transition dipole moment: 0 -> 48 2.550705e-03 -4.420327e-03 -6.933212e-03 8.608996e-03 6.483247e-03 -1.123535e-02 -1.762247e-02 2.188189e-02 < Transition dipole moment: 0 -> 49 -9.017139e-04 5.006831e-03 -3.461951e-03 6.153580e-03 -2.291929e-03 1.272610e-02 -8.799402e-03 1.564084e-02 > Transition dipole moment: 0 -> 1 -1.440150e-03 2.053935e-05 -2.962243e-06 1.440299e-03 -3.660496e-03 5.220584e-05 -7.529272e-06 3.660876e-03 > Transition dipole moment: 0 -> 2 -3.433984e-02 4.445881e-04 -3.375038e-04 3.434438e-02 -8.728319e-02 1.130031e-03 -8.578493e-04 8.729472e-02 > Transition dipole moment: 0 -> 3 -1.051679e-02 -7.623563e-05 -3.723982e-03 1.115692e-02 -2.673103e-02 -1.937717e-04 -9.465419e-03 2.835806e-02 > Transition dipole moment: 0 -> 4 -1.147397e+00 1.667330e-02 -6.686217e-03 1.147537e+00 -2.916392e+00 4.237930e-02 -1.699467e-02 2.916749e+00 > Transition dipole moment: 0 -> 5 6.282513e-02 -8.247378e-02 -1.468593e-01 1.797681e-01 1.596856e-01 -2.096275e-01 -3.732792e-01 4.569251e-01 > Transition dipole moment: 0 -> 6 6.243031e-02 -1.529166e-01 7.275429e-02 1.804833e-01 1.586821e-01 -3.886752e-01 1.849230e-01 4.587428e-01 > Transition dipole moment: 0 -> 7 -2.982800e-02 6.503314e-04 -1.612575e-03 2.987864e-02 -7.581524e-02 1.652978e-03 -4.098758e-03 7.594394e-02 > Transition dipole moment: 0 -> 8 -1.287143e-01 3.920062e-04 6.747639e-04 1.287166e-01 -3.271591e-01 9.963805e-04 1.715079e-03 3.271652e-01 > Transition dipole moment: 0 -> 9 6.129593e-02 -8.649218e-05 -9.156722e-04 6.130283e-02 1.557987e-01 -2.198412e-04 -2.327407e-03 1.558163e-01 > Transition dipole moment: 0 -> 10 1.354170e-03 -1.508752e-03 -8.077723e-03 8.328248e-03 3.441958e-03 -3.834865e-03 -2.053153e-02 2.116830e-02 > Transition dipole moment: 0 -> 11 5.900355e-03 -6.265403e-03 2.178883e-03 8.877894e-03 1.499721e-02 -1.592507e-02 5.538170e-03 2.256536e-02 > Transition dipole moment: 0 -> 12 -1.198299e-03 -2.424520e-03 -3.891418e-02 3.900805e-02 -3.045773e-03 -6.162517e-03 -9.891001e-02 9.914859e-02 > Transition dipole moment: 0 -> 13 1.558504e-01 6.446452e-01 -2.863017e-02 6.638346e-01 3.961322e-01 1.638525e+00 -7.277065e-02 1.687300e+00 > Transition dipole moment: 0 -> 14 2.790705e-03 4.397013e-02 -7.572676e-03 4.470465e-02 7.093267e-03 1.117609e-01 -1.924783e-02 1.136279e-01 > Transition dipole moment: 0 -> 15 -9.605303e-03 1.027934e-01 -1.487961e-03 1.032519e-01 -2.441425e-02 2.612749e-01 -3.782022e-03 2.624403e-01 > Transition dipole moment: 0 -> 16 2.894978e-02 -2.096607e-02 7.709837e-02 8.498131e-02 7.358301e-02 -5.329044e-02 1.959645e-01 2.160010e-01 > Transition dipole moment: 0 -> 17 -4.218308e-02 1.657792e-02 1.830169e-01 1.885455e-01 -1.072187e-01 4.213687e-02 4.651826e-01 4.792351e-01 > Transition dipole moment: 0 -> 18 4.183880e-02 -3.578841e-02 2.564969e-02 6.073880e-02 1.063437e-01 -9.096508e-02 6.519501e-02 1.543827e-01 > Transition dipole moment: 0 -> 19 3.182219e-02 -4.471944e-02 1.747863e-01 1.832013e-01 8.088396e-02 -1.136655e-01 4.442624e-01 4.656513e-01 > Transition dipole moment: 0 -> 20 -5.861424e-02 6.423672e-02 4.737405e-02 9.902669e-02 -1.489826e-01 1.632735e-01 1.204128e-01 2.517008e-01 > Transition dipole moment: 0 -> 21 -2.042757e-01 2.768711e-01 1.740592e-02 3.445129e-01 -5.192171e-01 7.037363e-01 4.424145e-02 8.756646e-01 > Transition dipole moment: 0 -> 22 4.039214e-01 -6.932136e-02 -6.798535e-03 4.098831e-01 1.026666e+00 -1.761973e-01 -1.728016e-02 1.041819e+00 > Transition dipole moment: 0 -> 23 -9.847870e-03 2.770428e-04 1.456350e-01 1.459679e-01 -2.503079e-02 7.041726e-04 3.701674e-01 3.710134e-01 > Transition dipole moment: 0 -> 24 1.532497e-02 -1.181693e-03 -2.039775e-02 2.554055e-02 3.895220e-02 -3.003564e-03 -5.184593e-02 6.491761e-02 > Transition dipole moment: 0 -> 25 4.775863e-02 -7.583491e-02 -6.904879e-03 8.988603e-02 1.213904e-01 -1.927532e-01 -1.755046e-02 2.284675e-01 > Transition dipole moment: 0 -> 26 2.370056e-01 -1.050567e-01 -7.908979e-03 2.593667e-01 6.024082e-01 -2.670276e-01 -2.010262e-02 6.592446e-01 > Transition dipole moment: 0 -> 27 7.253997e-02 1.705517e-02 1.294282e-03 7.452920e-02 1.843782e-01 4.334992e-02 3.289738e-03 1.894344e-01 > Transition dipole moment: 0 -> 28 3.534256e-03 -3.094244e-03 -8.630509e-02 8.643283e-02 8.983186e-03 -7.864785e-03 -2.193657e-01 2.196904e-01 > Transition dipole moment: 0 -> 29 2.048578e-02 3.421080e-03 7.449610e-03 2.206508e-02 5.206968e-02 8.695520e-03 1.893502e-02 5.608386e-02 > Transition dipole moment: 0 -> 30 1.249790e-02 -4.414153e-04 -1.744865e-02 2.146737e-02 3.176650e-02 -1.121966e-03 -4.435006e-02 5.456461e-02 > Transition dipole moment: 0 -> 31 3.032011e-01 -6.600868e-03 4.849918e-03 3.033117e-01 7.706604e-01 -1.677774e-02 1.232726e-02 7.709416e-01 > Transition dipole moment: 0 -> 32 -6.020205e-03 -1.978558e-04 8.363402e-02 8.385065e-02 -1.530184e-02 -5.028994e-04 2.125765e-01 2.131271e-01 > Transition dipole moment: 0 -> 33 8.958141e-02 -6.789108e-02 -1.593351e-03 1.124125e-01 2.276933e-01 -1.725620e-01 -4.049896e-03 2.857241e-01 > Transition dipole moment: 0 -> 34 -1.611060e-04 4.706372e-03 -1.215593e-01 1.216505e-01 -4.094907e-04 1.196241e-02 -3.089730e-01 3.092048e-01 > Transition dipole moment: 0 -> 35 1.885135e-02 3.607815e-02 2.188350e-02 4.621573e-02 4.791536e-02 9.170153e-02 5.562232e-02 1.174687e-01 > Transition dipole moment: 0 -> 36 -6.695369e-02 -2.830607e-02 4.699849e-03 7.284311e-02 -1.701793e-01 -7.194688e-02 1.194583e-02 1.851488e-01 > Transition dipole moment: 0 -> 37 1.805497e-02 6.945243e-03 1.398919e-02 2.387290e-02 4.589115e-02 1.765305e-02 3.555698e-02 6.067888e-02 > Transition dipole moment: 0 -> 38 6.330142e-03 -3.313628e-03 5.201632e-04 7.163895e-03 1.608962e-02 -8.422405e-03 1.322123e-03 1.820881e-02 > Transition dipole moment: 0 -> 39 -2.972906e-02 1.950172e-02 4.647076e-04 3.555770e-02 -7.556374e-02 4.956844e-02 1.181169e-03 9.037867e-02 > Transition dipole moment: 0 -> 40 -6.361334e-01 -5.253139e-02 6.429530e-03 6.383311e-01 -1.616890e+00 -1.335215e-01 1.634224e-02 1.622476e+00 > Transition dipole moment: 0 -> 41 1.832528e-02 7.260810e-04 -1.943014e-01 1.951650e-01 4.657824e-02 1.845514e-03 -4.938649e-01 4.960600e-01 > Transition dipole moment: 0 -> 42 -2.876303e-01 2.817127e-01 9.393925e-04 4.026091e-01 -7.310833e-01 7.160425e-01 2.387698e-03 1.023331e+00 > Transition dipole moment: 0 -> 43 4.122797e-01 -1.333863e-02 -4.049663e-03 4.125153e-01 1.047911e+00 -3.390342e-02 -1.029322e-02 1.048509e+00 > Transition dipole moment: 0 -> 44 -3.738888e-03 2.396710e-02 1.521461e-01 1.540677e-01 -9.503308e-03 6.091832e-02 3.867170e-01 3.916011e-01 > Transition dipole moment: 0 -> 45 -1.159783e-02 1.527651e-01 -3.511655e-02 1.571778e-01 -2.947876e-02 3.882903e-01 -8.925739e-02 3.995062e-01 > Transition dipole moment: 0 -> 46 1.348909e-02 1.539283e-02 5.062106e-01 5.066241e-01 3.428586e-02 3.912467e-02 1.286659e+00 1.287710e+00 > Transition dipole moment: 0 -> 47 -4.219865e-01 -4.545361e-02 2.330978e-03 4.244338e-01 -1.072583e+00 -1.155316e-01 5.924755e-03 1.078803e+00 > Transition dipole moment: 0 -> 48 1.173051e-02 6.769566e-04 -1.459653e-01 1.464375e-01 2.981598e-02 1.720652e-03 -3.710069e-01 3.722070e-01 > Transition dipole moment: 0 -> 49 -1.436932e-01 2.067926e-01 -1.384742e-03 2.518190e-01 -3.652317e-01 5.256144e-01 -3.519664e-03 6.400602e-01 < Core kinetic: 2.613705e-05 7.112310e-04 < Core repulsion: 2.185451e+01 5.946963e+02 > Core kinetic: 3.299553e-02 8.978613e-01 > Core repulsion: 2.180702e+01 5.934041e+02 < (inc. core rep.): -1.185673e+01 -3.226407e+02 < Total: -1.185671e+01 -3.226400e+02 < Error: -1.677722e-07 -4.565350e-06 > (inc. core rep.): 4.033604e+00 1.097608e+02 > Total: 4.066600e+00 1.106587e+02 > Error: 2.438909e-02 6.636663e-01 < Atom coordinates: 0 C 7.532557e-05 3.775607e-02 -7.342836e-06 3.986057e-05 1.997965e-02 -3.885662e-06 < Atom coordinates: 1 C 2.822791e+00 -2.832357e-02 3.779650e-03 1.493757e+00 -1.498819e-02 2.000104e-03 < Atom coordinates: 2 H -6.616396e-01 1.967648e+00 1.884875e-03 -3.501246e-01 1.041234e+00 9.974327e-04 < Atom coordinates: 3 H -6.957085e-01 -9.835093e-01 -1.738407e+00 -3.681531e-01 -5.204507e-01 -9.199254e-01 < Atom coordinates: 4 H -6.993428e-01 -9.841336e-01 1.703724e+00 -3.700763e-01 -5.207810e-01 9.015719e-01 < Atom coordinates: 5 H 3.499760e+00 9.826434e-01 -1.702083e+00 1.851993e+00 5.199925e-01 -9.007035e-01 < Atom coordinates: 6 H 3.458391e+00 9.902019e-01 1.719659e+00 1.830102e+00 5.239923e-01 9.100041e-01 < Atom coordinates: 7 H 3.515083e+00 -1.965666e+00 1.150995e-06 1.860102e+00 -1.040186e+00 6.090805e-07 > Atom coordinates: 0 C -7.192239e-05 3.785039e-02 -2.717948e-06 -3.805969e-05 2.002956e-02 -1.438276e-06 > Atom coordinates: 1 C 2.823314e+00 -2.836837e-02 3.779214e-03 1.494033e+00 -1.501189e-02 1.999874e-03 > Atom coordinates: 2 H -6.669359e-01 1.974240e+00 1.856266e-03 -3.529273e-01 1.044723e+00 9.822935e-04 > Atom coordinates: 3 H -7.012961e-01 -9.872146e-01 -1.743870e+00 -3.711099e-01 -5.224115e-01 -9.228162e-01 > Atom coordinates: 4 H -7.049833e-01 -9.879110e-01 1.709107e+00 -3.730611e-01 -5.227800e-01 9.044204e-01 > Atom coordinates: 5 H 3.503815e+00 9.880276e-01 -1.711044e+00 1.854139e+00 5.228417e-01 -9.054456e-01 > Atom coordinates: 6 H 3.462247e+00 9.956186e-01 1.728685e+00 1.832142e+00 5.268587e-01 9.147809e-01 > Atom coordinates: 7 H 3.519217e+00 -1.976167e+00 -5.952087e-06 1.862289e+00 -1.045742e+00 -3.149708e-06 < Center of Mass: 1.409688e+00 4.008517e-03 9.965593e-04 7.459748e-01 2.121216e-03 5.273565e-04 > Center of Mass: 1.409688e+00 4.008509e-03 9.965587e-04 7.459748e-01 2.121212e-03 5.273561e-04 < Atom momenta: 0 C 4.785236e-03 -2.441469e-03 -4.663135e-04 3.987235e-01 -2.034322e-01 -3.885496e-02 < Atom momenta: 1 C -5.215378e-03 1.417124e-03 1.253911e-05 -4.345646e-01 1.180800e-01 1.044805e-03 < Atom momenta: 2 H -1.254403e-03 1.351197e-03 -2.581189e-05 -1.045215e-01 1.125868e-01 -2.150742e-03 < Atom momenta: 3 H -5.345225e-04 4.966405e-04 7.508839e-04 -4.453838e-02 4.138191e-02 6.256641e-02 < Atom momenta: 4 H -7.680067e-04 1.910144e-04 -2.829645e-04 -6.399315e-02 1.591603e-02 -2.357765e-02 < Atom momenta: 5 H 9.374723e-04 -7.604652e-05 -3.527718e-05 7.811365e-02 -6.336477e-03 -2.939425e-03 < Atom momenta: 6 H 1.025896e-03 -7.823343e-05 4.080486e-05 8.548142e-02 -6.518698e-03 3.400012e-03 < Atom momenta: 7 H 1.023706e-03 -8.602265e-04 6.139295e-06 8.529898e-02 -7.167724e-02 5.115487e-04 > Atom momenta: 0 C -4.520214e-03 3.558359e-03 -1.696420e-04 -3.766409e-01 2.964956e-01 -1.413520e-02 > Atom momenta: 1 C 2.799726e-02 -1.431431e-03 -1.509606e-05 2.332835e+00 -1.192721e-01 -1.257859e-03 > Atom momenta: 2 H -2.945682e-02 3.639869e-02 -1.778902e-04 -2.454451e+00 3.032873e+00 -1.482247e-02 > Atom momenta: 3 H -3.029371e-02 -1.921427e-02 -2.830291e-02 -2.524184e+00 -1.601003e+00 -2.358302e+00 > Atom momenta: 4 H -3.080765e-02 -1.990114e-02 2.834233e-02 -2.567007e+00 -1.658236e+00 2.361587e+00 > Atom momenta: 5 H 2.251611e-02 2.858363e-02 -4.773435e-02 1.876125e+00 2.381694e+00 -3.977402e+00 > Atom momenta: 6 H 2.154434e-02 2.875477e-02 4.808953e-02 1.795154e+00 2.395954e+00 4.006997e+00 > Atom momenta: 7 H 2.302069e-02 -5.674862e-02 -3.197289e-05 1.918169e+00 -4.728505e+00 -2.664099e-03 < Energy of MO: 0 occ -1.267310e+00 -3.448555e+01 < Energy of MO: 1 occ -8.274280e-01 -2.251564e+01 < Energy of MO: 2 occ -5.676449e-01 -1.544653e+01 < Energy of MO: 3 occ -5.623145e-01 -1.530148e+01 < Energy of MO: 4 occ -4.990734e-01 -1.358059e+01 < Energy of MO: 5 occ -4.427662e-01 -1.204838e+01 < Energy of MO: 6 occ -4.364565e-01 -1.187668e+01 < Energy of MO: 7 unocc 1.458167e-01 3.967907e+00 < Energy of MO: 8 unocc 1.466590e-01 3.990826e+00 < Energy of MO: 9 unocc 1.509169e-01 4.106690e+00 < Energy of MO: 10 unocc 1.540596e-01 4.192209e+00 < Energy of MO: 11 unocc 1.736638e-01 4.725671e+00 < Energy of MO: 12 unocc 1.783192e-01 4.852351e+00 < Energy of MO: 13 unocc 1.839949e-01 5.006797e+00 > Energy of MO: 0 occ -3.495133e+00 -9.510817e+01 > Energy of MO: 1 occ -3.054185e+00 -8.310928e+01 > Energy of MO: 2 occ -2.775202e+00 -7.551770e+01 > Energy of MO: 3 occ -2.773383e+00 -7.546819e+01 > Energy of MO: 4 occ -2.678736e+00 -7.289271e+01 > Energy of MO: 5 occ -2.620107e+00 -7.129731e+01 > Energy of MO: 6 occ -2.552995e+00 -6.947108e+01 > Energy of MO: 7 unocc -2.493133e+00 -6.784216e+01 > Energy of MO: 8 unocc -2.473061e+00 -6.729594e+01 > Energy of MO: 9 unocc -2.471075e+00 -6.724191e+01 > Energy of MO: 10 unocc -2.408762e+00 -6.554626e+01 > Energy of MO: 11 unocc -2.068815e+00 -5.629578e+01 > Energy of MO: 12 unocc -2.012526e+00 -5.476405e+01 > Energy of MO: 13 unocc -1.993195e+00 -5.423803e+01 < Electronic energy(SCF): -1.212598e+01 -3.299673e+02 > Electronic energy(SCF): 4.053807e+00 1.103106e+02 < Core repulsion energy: 2.185430e+01 5.946906e+02 > Core repulsion energy: 2.178028e+01 5.926764e+02 < Total Dipole moment(SCF): -1.733918e-02 -3.246764e-02 -1.352730e-02 3.921458e-02 -4.407180e-02 -8.252454e-02 -3.438298e-02 9.967353e-02 > Total Dipole moment(SCF): 6.624063e+00 -1.662891e-01 -1.819903e-02 6.626175e+00 1.683669e+01 -4.226649e-01 -4.625733e-02 1.684206e+01 < Electronic Dipole moment(SCF): 1.026395e-02 -2.133166e-02 5.286964e-04 2.367843e-02 2.608836e-02 -5.421969e-02 1.343812e-03 6.018458e-02 > Electronic Dipole moment(SCF): 6.656319e+00 -1.545398e-01 -4.090914e-03 6.658114e+00 1.691868e+01 -3.928011e-01 -1.039807e-02 1.692324e+01 < Core Dipole moment: -2.760312e-02 -1.113598e-02 -1.405600e-02 3.291677e-02 -7.016016e-02 -2.830485e-02 -3.572680e-02 8.366610e-02 > Core Dipole moment: -3.225618e-02 -1.174931e-02 -1.410812e-02 3.711532e-02 -8.198705e-02 -2.986378e-02 -3.585926e-02 9.433774e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.173903e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.159471e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 4.160034e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 3.676457e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 3.744247e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 3.752117e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 3.743732e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 4.257148e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -6.910285e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.533739e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Excitation energies: 1 2.692289e-01 7.326150e+00 -6.100144e-01 (6 -> 8) < Excitation energies: 2 2.853470e-01 7.764750e+00 8.579288e-01 (6 -> 7) < Excitation energies: 3 2.895452e-01 7.878989e+00 -7.919356e-01 (5 -> 7) < Excitation energies: 4 2.934296e-01 7.984689e+00 7.680278e-01 (6 -> 10) < Excitation energies: 5 2.951211e-01 8.030719e+00 5.758460e-01 (6 -> 12) < Excitation energies: 6 3.012046e-01 8.196260e+00 5.904300e-01 (5 -> 13) < Excitation energies: 7 3.231854e-01 8.794394e+00 7.119580e-01 (6 -> 9) < Excitation energies: 8 3.247978e-01 8.838268e+00 8.526764e-01 (4 -> 7) < Excitation energies: 9 3.350586e-01 9.117482e+00 8.500730e-01 (6 -> 11) < Excitation energies: 10 3.402836e-01 9.259663e+00 8.916388e-01 (5 -> 11) < Excitation energies: 11 3.425608e-01 9.321627e+00 5.926236e-01 (5 -> 9) < Excitation energies: 12 3.464170e-01 9.426562e+00 5.815303e-01 (5 -> 8) < Excitation energies: 13 3.490502e-01 9.498216e+00 6.901570e-01 (5 -> 12) < Excitation energies: 14 3.606620e-01 9.814191e+00 5.939479e-01 (6 -> 12) < Excitation energies: 15 3.618044e-01 9.845276e+00 6.401096e-01 (6 -> 13) < Excitation energies: 16 3.880298e-01 1.055891e+01 8.847991e-01 (4 -> 8) < Excitation energies: 17 3.940871e-01 1.072374e+01 9.009285e-01 (4 -> 9) < Excitation energies: 18 4.002557e-01 1.089160e+01 8.977316e-01 (4 -> 10) < Excitation energies: 19 4.018972e-01 1.093627e+01 9.723270e-01 (4 -> 12) < Excitation energies: 20 4.052864e-01 1.102849e+01 9.667859e-01 (4 -> 13) < Excitation energies: 21 4.123482e-01 1.122065e+01 8.585528e-01 (4 -> 11) < Excitation energies: 22 4.336880e-01 1.180135e+01 -7.776911e-01 (3 -> 7) < Excitation energies: 23 4.391726e-01 1.195059e+01 7.690419e-01 (2 -> 7) < Excitation energies: 24 4.635133e-01 1.261294e+01 8.281658e-01 (3 -> 8) < Excitation energies: 25 4.690931e-01 1.276477e+01 7.580092e-01 (3 -> 9) < Excitation energies: 26 4.719434e-01 1.284234e+01 7.536550e-01 (2 -> 8) < Excitation energies: 27 4.755226e-01 1.293973e+01 8.456239e-01 (2 -> 9) < Excitation energies: 28 4.765308e-01 1.296717e+01 8.296795e-01 (3 -> 10) < Excitation energies: 29 4.811448e-01 1.309272e+01 6.639020e-01 (2 -> 10) < Excitation energies: 30 4.873421e-01 1.326136e+01 5.373624e-01 (3 -> 12) < Excitation energies: 31 4.887665e-01 1.330012e+01 7.926205e-01 (3 -> 11) < Excitation energies: 32 4.931687e-01 1.341991e+01 8.266076e-01 (2 -> 11) < Excitation energies: 33 4.949484e-01 1.346834e+01 -7.417152e-01 (2 -> 12) < Excitation energies: 34 5.032491e-01 1.369422e+01 7.221699e-01 (2 -> 13) < Excitation energies: 35 5.036045e-01 1.370389e+01 6.335621e-01 (3 -> 13) < Excitation energies: 36 7.092337e-01 1.929938e+01 9.191591e-01 (1 -> 7) < Excitation energies: 37 7.140194e-01 1.942961e+01 9.321904e-01 (1 -> 8) < Excitation energies: 38 7.171241e-01 1.951410e+01 9.474946e-01 (1 -> 9) < Excitation energies: 39 7.269424e-01 1.978127e+01 9.557494e-01 (1 -> 10) < Excitation energies: 40 7.439420e-01 2.024385e+01 9.832925e-01 (1 -> 12) < Excitation energies: 41 7.468298e-01 2.032244e+01 9.735156e-01 (1 -> 11) < Excitation energies: 42 7.477561e-01 2.034764e+01 9.747312e-01 (1 -> 13) < Excitation energies: 43 1.107592e+00 3.013936e+01 -7.773384e-01 (0 -> 7) < Excitation energies: 44 1.148964e+00 3.126515e+01 9.371734e-01 (0 -> 8) < Excitation energies: 45 1.152933e+00 3.137315e+01 9.481874e-01 (0 -> 9) < Excitation energies: 46 1.162317e+00 3.162850e+01 9.570473e-01 (0 -> 10) < Excitation energies: 47 1.171312e+00 3.187327e+01 8.384507e-01 (0 -> 11) < Excitation energies: 48 1.176298e+00 3.200896e+01 9.933847e-01 (0 -> 12) < Excitation energies: 49 1.181366e+00 3.214686e+01 9.928447e-01 (0 -> 13) > Excitation energies: 1 -5.256607e-02 -1.430407e+00 1.220419e-03 (6 -> 7) > Excitation energies: 2 -3.680751e-02 -1.001591e+00 2.974951e-02 (6 -> 7) > Excitation energies: 3 -1.874819e-02 -5.101684e-01 2.572044e-02 (6 -> 8) > Excitation energies: 4 2.667123e-02 7.257668e-01 9.729429e-01 (6 -> 7) > Excitation energies: 5 4.222430e-02 1.148991e+00 9.388198e-01 (6 -> 8) > Excitation energies: 6 4.329587e-02 1.178150e+00 9.390675e-01 (6 -> 9) > Excitation energies: 7 8.245032e-02 2.243605e+00 2.255710e-02 (6 -> 7) > Excitation energies: 8 8.528803e-02 2.320824e+00 9.529359e-02 (6 -> 7) > Excitation energies: 9 1.536047e-01 4.179831e+00 8.842231e-02 (6 -> 11) > Excitation energies: 10 1.907214e-01 5.189836e+00 4.031556e-02 (6 -> 8) > Excitation energies: 11 1.922647e-01 5.231829e+00 4.182516e-02 (6 -> 9) > Excitation energies: 12 2.039825e-01 5.550692e+00 1.675179e-01 (6 -> 10) > Excitation energies: 13 2.592757e-01 7.055308e+00 9.180796e-01 (5 -> 11) > Excitation energies: 14 2.770452e-01 7.538843e+00 5.717718e-02 (5 -> 11) > Excitation energies: 15 2.799819e-01 7.618756e+00 1.167398e-01 (5 -> 11) > Excitation energies: 16 2.988688e-01 8.132698e+00 2.084634e-01 (5 -> 12) > Excitation energies: 17 3.005070e-01 8.177276e+00 4.710740e-01 (5 -> 12) > Excitation energies: 18 3.009088e-01 8.188210e+00 -9.208112e-02 (5 -> 13) > Excitation energies: 19 3.015490e-01 8.205631e+00 7.625642e-01 (5 -> 12) > Excitation energies: 20 3.028104e-01 8.239957e+00 1.978083e-01 (5 -> 12) > Excitation energies: 21 3.038123e-01 8.267220e+00 6.889447e-01 (5 -> 13) > Excitation energies: 22 3.394801e-01 9.237797e+00 5.604921e-01 (6 -> 11) > Excitation energies: 23 3.486312e-01 9.486812e+00 9.225423e-01 (6 -> 12) > Excitation energies: 24 3.631809e-01 9.882736e+00 8.778764e-02 (5 -> 10) > Excitation energies: 25 3.681414e-01 1.001772e+01 8.783530e-01 (6 -> 13) > Excitation energies: 26 4.116042e-01 1.120041e+01 6.042384e-01 (6 -> 11) > Excitation energies: 27 4.881835e-01 1.328425e+01 2.574137e-01 (4 -> 11) > Excitation energies: 28 5.313629e-01 1.445924e+01 1.672471e-01 (4 -> 12) > Excitation energies: 29 5.481292e-01 1.491547e+01 -7.968005e-02 (4 -> 11) > Excitation energies: 30 5.492970e-01 1.494725e+01 4.206151e-02 (4 -> 11) > Excitation energies: 31 5.602870e-01 1.524631e+01 9.249832e-01 (4 -> 11) > Excitation energies: 32 5.878512e-01 1.599637e+01 9.199011e-01 (4 -> 12) > Excitation energies: 33 6.053075e-01 1.647139e+01 9.233354e-01 (4 -> 13) > Excitation energies: 34 6.978915e-01 1.899075e+01 7.356891e-01 (3 -> 11) > Excitation energies: 35 7.032197e-01 1.913574e+01 7.345491e-01 (2 -> 11) > Excitation energies: 36 7.559747e-01 2.057128e+01 7.943204e-01 (3 -> 12) > Excitation energies: 37 7.594387e-01 2.066554e+01 7.933991e-01 (2 -> 12) > Excitation energies: 38 7.733057e-01 2.104289e+01 -7.306664e-01 (3 -> 13) > Excitation energies: 39 7.788695e-01 2.119429e+01 7.293617e-01 (2 -> 13) > Excitation energies: 40 8.683022e-01 2.362789e+01 9.348673e-01 (1 -> 11) > Excitation energies: 41 8.928154e-01 2.429494e+01 9.433020e-01 (1 -> 12) > Excitation energies: 42 9.120193e-01 2.481751e+01 9.229489e-01 (1 -> 13) > Excitation energies: 43 9.741470e-01 2.650810e+01 9.731695e-01 (0 -> 7) > Excitation energies: 44 1.005006e+00 2.734782e+01 9.934631e-01 (0 -> 8) > Excitation energies: 45 1.006642e+00 2.739235e+01 9.942128e-01 (0 -> 9) > Excitation energies: 46 1.041179e+00 2.833215e+01 9.847637e-01 (0 -> 10) > Excitation energies: 47 1.378970e+00 3.752399e+01 9.848328e-01 (0 -> 11) > Excitation energies: 48 1.424406e+00 3.876037e+01 9.784856e-01 (0 -> 12) > Excitation energies: 49 1.443148e+00 3.927038e+01 9.769942e-01 (0 -> 13) < Total dipole moment: 0 -1.733918e-02 -3.246764e-02 -1.352730e-02 3.921458e-02 -4.407180e-02 -8.252454e-02 -3.438298e-02 9.967353e-02 < Total dipole moment: 1 -2.466052e-02 -8.121136e-02 -1.670149e-02 8.650067e-02 -6.268079e-02 -2.064187e-01 -4.245095e-02 2.198628e-01 < Total dipole moment: 2 -3.778682e-02 -3.810563e-02 -3.480899e-02 6.396522e-02 -9.604454e-02 -9.685487e-02 -8.847566e-02 1.625834e-01 < Total dipole moment: 3 -9.032239e-02 -5.070303e-02 -3.972234e-02 1.109360e-01 -2.295767e-01 -1.288743e-01 -1.009641e-01 2.819712e-01 < Total dipole moment: 4 1.036461e-01 8.402308e-02 2.368312e-02 1.355112e-01 2.634423e-01 2.135654e-01 6.019650e-02 3.444352e-01 < Total dipole moment: 5 6.083693e-02 3.974748e-02 9.193385e-03 7.324966e-02 1.546321e-01 1.010280e-01 2.336726e-02 1.861821e-01 < Total dipole moment: 6 1.566950e-02 2.913164e-02 5.770418e-03 3.357802e-02 3.982791e-02 7.404526e-02 1.466694e-02 8.534683e-02 < Total dipole moment: 7 -1.873838e-02 -1.116784e-01 -9.986723e-03 1.136791e-01 -4.762821e-02 -2.838583e-01 -2.538372e-02 2.889434e-01 < Total dipole moment: 8 -1.007436e-01 -6.497002e-02 -5.372642e-02 1.313655e-01 -2.560646e-01 -1.651373e-01 -1.365590e-01 3.338979e-01 < Total dipole moment: 9 1.860158e-02 -1.600562e-02 -4.802614e-03 2.500527e-02 4.728051e-02 -4.068223e-02 -1.220703e-02 6.355707e-02 < Total dipole moment: 10 -3.560003e-02 -3.146563e-02 -5.645900e-03 4.784688e-02 -9.048627e-02 -7.997768e-02 -1.435045e-02 1.216147e-01 < Total dipole moment: 11 -4.549312e-02 -1.004740e-01 -1.988370e-02 1.120715e-01 -1.156320e-01 -2.553795e-01 -5.053934e-02 2.848573e-01 < Total dipole moment: 12 -2.254809e-02 -8.289394e-02 -1.804984e-02 8.778165e-02 -5.731153e-02 -2.106954e-01 -4.587812e-02 2.231187e-01 < Total dipole moment: 13 1.794429e-02 -2.093796e-02 -2.147015e-03 2.765873e-02 4.560985e-02 -5.321899e-02 -5.457168e-03 7.030149e-02 < Total dipole moment: 14 4.474005e-02 1.876635e-02 8.331706e-03 4.922668e-02 1.137179e-01 4.769931e-02 2.117709e-02 1.251218e-01 < Total dipole moment: 15 4.689210e-02 7.999702e-03 7.102646e-03 4.809691e-02 1.191879e-01 2.033322e-02 1.805313e-02 1.222502e-01 < Total dipole moment: 16 -6.378544e-02 -5.433141e-02 -5.511452e-02 1.002900e-01 -1.621264e-01 -1.380967e-01 -1.400872e-01 2.549119e-01 < Total dipole moment: 17 -5.609277e-02 -1.832150e-01 -7.486367e-03 1.917555e-01 -1.425736e-01 -4.656861e-01 -1.902845e-02 4.873940e-01 < Total dipole moment: 18 9.544747e-02 1.104406e-01 2.136357e-02 1.475254e-01 2.426033e-01 2.807120e-01 5.430079e-02 3.749722e-01 < Total dipole moment: 19 3.076489e-02 -2.605148e-02 -1.073736e-02 4.171869e-02 7.819656e-02 -6.621628e-02 -2.729164e-02 1.060383e-01 < Total dipole moment: 20 -3.121388e-02 -2.757790e-02 -1.552387e-02 4.445040e-02 -7.933780e-02 -7.009606e-02 -3.945776e-02 1.129817e-01 < Total dipole moment: 21 -4.513397e-02 -5.071648e-02 -2.222719e-02 7.143728e-02 -1.147191e-01 -1.289085e-01 -5.649589e-02 1.815755e-01 < Total dipole moment: 22 -1.355579e-01 -6.785434e-02 -3.570523e-02 1.557402e-01 -3.445538e-01 -1.724686e-01 -9.075365e-02 3.958522e-01 < Total dipole moment: 23 -7.932125e-02 -3.510013e-02 -5.012339e-02 1.001810e-01 -2.016146e-01 -8.921566e-02 -1.274010e-01 2.546348e-01 < Total dipole moment: 24 -8.547662e-02 -5.916062e-02 -3.672778e-02 1.102504e-01 -2.172599e-01 -1.503713e-01 -9.335273e-02 2.802287e-01 < Total dipole moment: 25 -7.541234e-02 -1.353205e-01 -9.700339e-03 1.552184e-01 -1.916791e-01 -3.439504e-01 -2.465581e-02 3.945259e-01 < Total dipole moment: 26 -6.052422e-02 -6.686145e-02 -3.837032e-02 9.800978e-02 -1.538372e-01 -1.699449e-01 -9.752765e-02 2.491161e-01 < Total dipole moment: 27 -5.171058e-02 -1.438248e-01 -1.147784e-02 1.532687e-01 -1.314352e-01 -3.655662e-01 -2.917376e-02 3.895703e-01 < Total dipole moment: 28 3.561004e-02 6.743592e-02 2.453728e-02 8.011090e-02 9.051171e-02 1.714050e-01 6.236756e-02 2.036216e-01 < Total dipole moment: 29 3.931534e-02 5.439446e-02 5.349084e-03 6.732805e-02 9.992966e-02 1.382570e-01 1.359602e-02 1.711309e-01 < Total dipole moment: 30 8.378884e-03 1.878675e-02 -9.096561e-05 2.057075e-02 2.129700e-02 4.775116e-02 -2.312116e-04 5.228565e-02 < Total dipole moment: 31 -6.895494e-02 -3.276207e-02 -7.935778e-03 7.675359e-02 -1.752660e-01 -8.327289e-02 -2.017074e-02 1.950882e-01 < Total dipole moment: 32 -2.973615e-02 -5.316275e-03 -2.295675e-02 3.794093e-02 -7.558177e-02 -1.351263e-02 -5.835026e-02 9.643623e-02 < Total dipole moment: 33 -1.357441e-02 -2.112654e-02 -1.100522e-02 2.741734e-02 -3.450272e-02 -5.369832e-02 -2.797250e-02 6.968793e-02 < Total dipole moment: 34 -2.223052e-02 -1.295177e-02 -1.057474e-02 2.781671e-02 -5.650435e-02 -3.292012e-02 -2.687832e-02 7.070304e-02 < Total dipole moment: 35 -2.343865e-02 -1.588283e-02 -7.626886e-03 2.932242e-02 -5.957512e-02 -4.037014e-02 -1.938561e-02 7.453016e-02 < Total dipole moment: 36 -7.939119e-02 -6.247131e-02 -5.544548e-02 1.152381e-01 -2.017923e-01 -1.587863e-01 -1.409284e-01 2.929062e-01 < Total dipole moment: 37 -3.942395e-02 -5.058504e-02 -5.450667e-02 8.416692e-02 -1.002057e-01 -1.285744e-01 -1.385422e-01 2.139310e-01 < Total dipole moment: 38 -2.167654e-02 -1.925207e-01 2.934309e-04 1.937374e-01 -5.509629e-02 -4.893390e-01 7.458271e-04 4.924315e-01 < Total dipole moment: 39 1.344807e-01 1.263678e-01 2.853797e-02 1.867305e-01 3.418159e-01 3.211949e-01 7.253631e-02 4.746217e-01 < Total dipole moment: 40 6.032301e-02 -2.414258e-02 -6.946328e-03 6.534509e-02 1.533258e-01 -6.136432e-02 -1.765581e-02 1.660907e-01 < Total dipole moment: 41 -1.184739e-03 -3.481640e-02 -1.065108e-02 3.642844e-02 -3.011306e-03 -8.849448e-02 -2.707235e-02 9.259187e-02 < Total dipole moment: 42 -1.006157e-03 -2.689041e-02 -1.063050e-02 2.893292e-02 -2.557397e-03 -6.834862e-02 -2.702004e-02 7.354017e-02 < Total dipole moment: 43 -1.139047e-01 -8.464528e-02 -5.571547e-02 1.524576e-01 -2.895169e-01 -2.151469e-01 -1.416146e-01 3.875086e-01 < Total dipole moment: 44 -9.420763e-02 -7.644601e-02 -6.738525e-02 1.387798e-01 -2.394520e-01 -1.943064e-01 -1.712763e-01 3.527432e-01 < Total dipole moment: 45 -7.245077e-02 -2.157686e-01 -1.099315e-02 2.278729e-01 -1.841515e-01 -5.484291e-01 -2.794181e-02 5.791952e-01 < Total dipole moment: 46 8.164704e-02 9.808194e-02 1.697768e-02 1.287422e-01 2.075261e-01 2.492995e-01 4.315297e-02 3.272300e-01 < Total dipole moment: 47 -7.774332e-02 -6.782361e-02 -3.594548e-02 1.092527e-01 -1.976039e-01 -1.723904e-01 -9.136432e-02 2.776926e-01 < Total dipole moment: 48 7.952731e-03 -5.028341e-02 -1.865836e-02 5.421994e-02 2.021383e-02 -1.278077e-01 -4.742482e-02 1.378134e-01 < Total dipole moment: 49 -5.419912e-02 -5.047124e-02 -2.293196e-02 7.752913e-02 -1.377604e-01 -1.282851e-01 -5.828723e-02 1.970594e-01 > Total dipole moment: 0 6.624063e+00 -1.662891e-01 -1.819903e-02 6.626175e+00 1.683669e+01 -4.226649e-01 -4.625733e-02 1.684206e+01 > Total dipole moment: 1 6.624064e+00 -1.662891e-01 -1.819902e-02 6.626176e+00 1.683670e+01 -4.226649e-01 -4.625731e-02 1.684206e+01 > Total dipole moment: 2 6.624965e+00 -1.662942e-01 -1.819358e-02 6.627077e+00 1.683899e+01 -4.226777e-01 -4.624349e-02 1.684435e+01 > Total dipole moment: 3 6.624897e+00 -1.663110e-01 -1.820512e-02 6.627009e+00 1.683881e+01 -4.227204e-01 -4.627281e-02 1.684418e+01 > Total dipole moment: 4 7.585499e+00 -1.716090e-01 -1.234403e-02 7.587450e+00 1.928042e+01 -4.361866e-01 -3.137539e-02 1.928538e+01 > Total dipole moment: 5 7.735229e+00 -1.988038e-01 -2.722503e-02 7.737832e+00 1.966100e+01 -5.053090e-01 -6.919914e-02 1.966761e+01 > Total dipole moment: 6 7.730352e+00 -2.026823e-01 -2.069151e-02 7.733037e+00 1.964860e+01 -5.151671e-01 -5.259259e-02 1.965542e+01 > Total dipole moment: 7 6.624606e+00 -1.663118e-01 -1.819836e-02 6.626719e+00 1.683807e+01 -4.227226e-01 -4.625564e-02 1.684344e+01 > Total dipole moment: 8 6.634240e+00 -1.666861e-01 -1.816528e-02 6.636358e+00 1.686256e+01 -4.236740e-01 -4.617156e-02 1.686794e+01 > Total dipole moment: 9 6.619859e+00 -1.695819e-01 -1.846527e-02 6.622056e+00 1.682601e+01 -4.310344e-01 -4.693405e-02 1.683159e+01 > Total dipole moment: 10 6.626246e+00 -1.663544e-01 -1.821722e-02 6.628359e+00 1.684224e+01 -4.228308e-01 -4.630355e-02 1.684761e+01 > Total dipole moment: 11 6.626484e+00 -1.663665e-01 -1.820200e-02 6.628597e+00 1.684285e+01 -4.228616e-01 -4.626489e-02 1.684822e+01 > Total dipole moment: 12 6.593900e+00 -1.739347e-01 -1.948138e-02 6.596223e+00 1.676003e+01 -4.420979e-01 -4.951674e-02 1.676593e+01 > Total dipole moment: 13 6.515706e+00 -5.566062e-01 -4.400741e-02 6.539585e+00 1.656128e+01 -1.414752e+00 -1.118557e-01 1.662197e+01 > Total dipole moment: 14 6.623940e+00 -1.677079e-01 -1.829655e-02 6.626088e+00 1.683638e+01 -4.262710e-01 -4.650521e-02 1.684184e+01 > Total dipole moment: 15 6.625017e+00 -1.694321e-01 -1.858587e-02 6.627209e+00 1.683912e+01 -4.306534e-01 -4.724059e-02 1.684469e+01 > Total dipole moment: 16 6.635833e+00 -1.883775e-01 -1.764205e-02 6.638530e+00 1.686661e+01 -4.788079e-01 -4.484162e-02 1.687346e+01 > Total dipole moment: 17 6.675216e+00 -2.877681e-01 -1.526495e-02 6.681434e+00 1.696671e+01 -7.314336e-01 -3.879963e-02 1.698251e+01 > Total dipole moment: 18 6.626341e+00 -1.608857e-01 -1.815906e-02 6.628319e+00 1.684248e+01 -4.089308e-01 -4.615574e-02 1.684751e+01 > Total dipole moment: 19 6.738468e+00 -4.878285e-01 -1.102426e-02 6.756112e+00 1.712748e+01 -1.239937e+00 -2.802089e-02 1.717233e+01 > Total dipole moment: 20 6.630006e+00 -1.728000e-01 -1.782724e-02 6.632281e+00 1.685180e+01 -4.392140e-01 -4.531232e-02 1.685758e+01 > Total dipole moment: 21 6.434271e+00 2.263956e-01 -2.710278e-02 6.438309e+00 1.635429e+01 5.754404e-01 -6.888841e-02 1.636455e+01 > Total dipole moment: 22 6.422868e+00 -2.081475e-01 -2.887821e-02 6.426304e+00 1.632530e+01 -5.290582e-01 -7.340111e-02 1.633404e+01 > Total dipole moment: 23 6.378415e+00 -6.882347e-01 -9.661366e-03 6.415446e+00 1.621232e+01 -1.749318e+00 -2.455675e-02 1.630644e+01 > Total dipole moment: 24 6.619170e+00 -1.663262e-01 -1.853028e-02 6.621286e+00 1.682426e+01 -4.227591e-01 -4.709929e-02 1.682963e+01 > Total dipole moment: 25 6.284292e+00 7.885625e-01 -1.645532e-02 6.333595e+00 1.597308e+01 2.004326e+00 -4.182527e-02 1.609840e+01 > Total dipole moment: 26 6.156049e+00 -2.233473e-01 -3.671585e-02 6.160208e+00 1.564712e+01 -5.676924e-01 -9.332240e-02 1.565769e+01 > Total dipole moment: 27 6.540970e+00 -2.017416e-01 -2.082500e-02 6.544114e+00 1.662549e+01 -5.127761e-01 -5.293189e-02 1.663348e+01 > Total dipole moment: 28 6.560098e+00 -1.935055e-01 -1.887371e-02 6.562979e+00 1.667411e+01 -4.918421e-01 -4.797221e-02 1.668143e+01 > Total dipole moment: 29 6.616354e+00 -1.698545e-01 -1.841932e-02 6.618559e+00 1.681710e+01 -4.317273e-01 -4.681724e-02 1.682270e+01 > Total dipole moment: 30 6.619174e+00 -1.682482e-01 -1.833014e-02 6.621337e+00 1.682426e+01 -4.276443e-01 -4.659057e-02 1.682976e+01 > Total dipole moment: 31 5.580392e+00 -5.575662e-01 -4.629021e-02 5.608369e+00 1.418394e+01 -1.417192e+00 -1.176580e-01 1.425505e+01 > Total dipole moment: 32 5.925366e+00 -6.450887e-01 -8.419617e-03 5.960384e+00 1.506078e+01 -1.639652e+00 -2.140053e-02 1.514979e+01 > Total dipole moment: 33 5.768136e+00 7.693737e-01 -1.511339e-02 5.819240e+00 1.466114e+01 1.955553e+00 -3.841441e-02 1.479104e+01 > Total dipole moment: 34 5.249426e+00 -6.378960e-01 -4.922888e-02 5.288271e+00 1.334271e+01 -1.621370e+00 -1.251274e-01 1.344145e+01 > Total dipole moment: 35 5.256893e+00 -6.382007e-01 -4.898194e-02 5.295717e+00 1.336169e+01 -1.622145e+00 -1.244997e-01 1.346037e+01 > Total dipole moment: 36 5.646599e+00 -6.732037e-01 -6.069499e-03 5.686591e+00 1.435222e+01 -1.711113e+00 -1.542713e-02 1.445388e+01 > Total dipole moment: 37 5.654020e+00 -6.755385e-01 -5.053647e-03 5.694236e+00 1.437109e+01 -1.717048e+00 -1.284509e-02 1.447331e+01 > Total dipole moment: 38 5.502587e+00 8.741844e-01 -1.236627e-02 5.571608e+00 1.398618e+01 2.221955e+00 -3.143194e-02 1.416162e+01 > Total dipole moment: 39 5.511294e+00 8.744742e-01 -1.211810e-02 5.580252e+00 1.400831e+01 2.222692e+00 -3.080115e-02 1.418359e+01 > Total dipole moment: 40 5.954329e+00 -5.904760e-01 -4.608417e-02 5.983712e+00 1.513440e+01 -1.500841e+00 -1.171343e-01 1.520908e+01 > Total dipole moment: 41 6.266198e+00 -6.667264e-01 -6.421244e-03 6.301571e+00 1.592709e+01 -1.694650e+00 -1.632118e-02 1.601700e+01 > Total dipole moment: 42 6.133675e+00 7.634518e-01 -1.396868e-02 6.181022e+00 1.559025e+01 1.940501e+00 -3.550484e-02 1.571059e+01 > Total dipole moment: 43 7.207565e+00 -1.661729e-01 -9.599941e-03 7.209487e+00 1.831981e+01 -4.223696e-01 -2.440062e-02 1.832469e+01 > Total dipole moment: 44 7.355135e+00 -1.844123e-01 -2.429800e-02 7.357486e+00 1.869489e+01 -4.687294e-01 -6.175937e-02 1.870087e+01 > Total dipole moment: 45 7.354986e+00 -1.894471e-01 -1.591459e-02 7.357443e+00 1.869451e+01 -4.815265e-01 -4.045086e-02 1.870076e+01 > Total dipole moment: 46 5.226025e+00 -3.332243e-01 -6.103425e-02 5.236993e+00 1.328323e+01 -8.469719e-01 -1.551336e-01 1.331111e+01 > Total dipole moment: 47 5.605419e+00 -6.456185e-01 -4.936773e-02 5.642693e+00 1.424756e+01 -1.640999e+00 -1.254803e-01 1.434230e+01 > Total dipole moment: 48 6.001331e+00 -6.857763e-01 -5.878797e-03 6.040389e+00 1.525387e+01 -1.743070e+00 -1.494242e-02 1.535314e+01 > Total dipole moment: 49 5.859807e+00 8.615080e-01 -1.268111e-02 5.922812e+00 1.489415e+01 2.189735e+00 -3.223218e-02 1.505429e+01 < Electronic dipole moment: 0 1.026395e-02 -2.133166e-02 5.286964e-04 2.367843e-02 2.608836e-02 -5.421969e-02 1.343812e-03 6.018458e-02 < Electronic dipole moment: 1 2.942608e-03 -7.007538e-02 -2.645486e-03 7.018701e-02 7.479366e-03 -1.781139e-01 -6.724157e-03 1.783976e-01 < Electronic dipole moment: 2 -1.018370e-02 -2.696965e-02 -2.075299e-02 3.552121e-02 -2.588438e-02 -6.855003e-02 -5.274886e-02 9.028593e-02 < Electronic dipole moment: 3 -6.271927e-02 -3.956705e-02 -2.566633e-02 7.847305e-02 -1.594165e-01 -1.005694e-01 -6.523733e-02 1.994586e-01 < Electronic dipole moment: 4 1.312493e-01 9.515906e-02 3.773912e-02 1.664508e-01 3.336024e-01 2.418703e-01 9.592330e-02 4.230757e-01 < Electronic dipole moment: 5 8.844006e-02 5.088346e-02 2.324938e-02 1.046485e-01 2.247922e-01 1.293329e-01 5.909405e-02 2.659900e-01 < Electronic dipole moment: 6 4.327263e-02 4.026762e-02 1.982642e-02 6.234652e-02 1.099881e-01 1.023501e-01 5.039374e-02 1.584691e-01 < Electronic dipole moment: 7 8.864749e-03 -1.005424e-01 4.069277e-03 1.010145e-01 2.253195e-02 -2.555534e-01 1.034307e-02 2.567532e-01 < Electronic dipole moment: 8 -7.314044e-02 -5.383403e-02 -3.967042e-02 9.910282e-02 -1.859045e-01 -1.368325e-01 -1.008322e-01 2.518943e-01 < Electronic dipole moment: 9 4.620470e-02 -4.869635e-03 9.253387e-03 4.737313e-02 1.174407e-01 -1.237738e-02 2.351977e-02 1.204105e-01 < Electronic dipole moment: 10 -7.996904e-03 -2.032965e-02 8.410100e-03 2.340887e-02 -2.032611e-02 -5.167283e-02 2.137635e-02 5.949941e-02 < Electronic dipole moment: 11 -1.789000e-02 -8.933802e-02 -5.827703e-03 9.129784e-02 -4.547184e-02 -2.270746e-01 -1.481255e-02 2.320560e-01 < Electronic dipole moment: 12 5.055038e-03 -7.175796e-02 -3.993838e-03 7.204657e-02 1.284863e-02 -1.823906e-01 -1.015133e-02 1.831242e-01 < Electronic dipole moment: 13 4.554742e-02 -9.801975e-03 1.190899e-02 4.808815e-02 1.157700e-01 -2.491414e-02 3.026963e-02 1.222279e-01 < Electronic dipole moment: 14 7.234318e-02 2.990233e-02 2.238771e-02 8.141802e-02 1.838781e-01 7.600416e-02 5.690389e-02 2.069440e-01 < Electronic dipole moment: 15 7.449523e-02 1.913568e-02 2.115865e-02 7.977093e-02 1.893480e-01 4.863806e-02 5.377993e-02 2.027575e-01 < Electronic dipole moment: 16 -3.618231e-02 -4.319543e-02 -4.105852e-02 6.971948e-02 -9.196628e-02 -1.097918e-01 -1.043604e-01 1.772093e-01 < Electronic dipole moment: 17 -2.848964e-02 -1.720790e-01 6.569634e-03 1.745451e-01 -7.241347e-02 -4.373813e-01 1.669835e-02 4.436495e-01 < Electronic dipole moment: 18 1.230506e-01 1.215765e-01 3.541957e-02 1.765697e-01 3.127635e-01 3.090168e-01 9.002758e-02 4.487954e-01 < Electronic dipole moment: 19 5.836801e-02 -1.491550e-02 3.318645e-03 6.033498e-02 1.483567e-01 -3.791144e-02 8.435155e-03 1.533563e-01 < Electronic dipole moment: 20 -3.610760e-03 -1.644192e-02 -1.467874e-03 1.689761e-02 -9.177638e-03 -4.179121e-02 -3.730965e-03 4.294944e-02 < Electronic dipole moment: 21 -1.753084e-02 -3.958050e-02 -8.171190e-03 4.405355e-02 -4.455897e-02 -1.006036e-01 -2.076910e-02 1.119730e-01 < Electronic dipole moment: 22 -1.079547e-01 -5.671835e-02 -2.164923e-02 1.238543e-01 -2.743936e-01 -1.441637e-01 -5.502685e-02 3.148063e-01 < Electronic dipole moment: 23 -5.171813e-02 -2.396415e-02 -3.606739e-02 6.745296e-02 -1.314544e-01 -6.091081e-02 -9.167419e-02 1.714484e-01 < Electronic dipole moment: 24 -5.787349e-02 -4.802464e-02 -2.267178e-02 7.854754e-02 -1.470998e-01 -1.220665e-01 -5.762594e-02 1.996480e-01 < Electronic dipole moment: 25 -4.780922e-02 -1.241845e-01 4.355661e-03 1.331408e-01 -1.215189e-01 -3.156456e-01 1.107099e-02 3.384103e-01 < Electronic dipole moment: 26 -3.292109e-02 -5.572547e-02 -2.431432e-02 6.913981e-02 -8.367709e-02 -1.416401e-01 -6.180085e-02 1.757359e-01 < Electronic dipole moment: 27 -2.410746e-02 -1.326888e-01 2.578161e-03 1.348856e-01 -6.127506e-02 -3.372614e-01 6.553033e-03 3.428452e-01 < Electronic dipole moment: 28 6.321316e-02 7.857190e-02 3.859328e-02 1.079763e-01 1.606719e-01 1.997099e-01 9.809436e-02 2.744485e-01 < Electronic dipole moment: 29 6.691847e-02 6.553044e-02 1.940508e-02 9.564977e-02 1.700898e-01 1.665618e-01 4.932281e-02 2.431175e-01 < Electronic dipole moment: 30 3.598201e-02 2.992273e-02 1.396503e-02 4.883745e-02 9.145716e-02 7.605601e-02 3.549558e-02 1.241324e-01 < Electronic dipole moment: 31 -4.135181e-02 -2.162609e-02 6.120222e-03 4.706503e-02 -1.051058e-01 -5.496804e-02 1.555606e-02 1.196274e-01 < Electronic dipole moment: 32 -2.133025e-03 5.819706e-03 -8.900752e-03 1.084630e-02 -5.421611e-03 1.479222e-02 -2.262346e-02 2.756854e-02 < Electronic dipole moment: 33 1.402871e-02 -9.990558e-03 3.050776e-03 1.749066e-02 3.565744e-02 -2.539347e-02 7.754301e-03 4.445684e-02 < Electronic dipole moment: 34 5.372608e-03 -1.815789e-03 3.481258e-03 6.654409e-03 1.365581e-02 -4.615275e-03 8.848478e-03 1.691382e-02 < Electronic dipole moment: 35 4.164473e-03 -4.746851e-03 6.429115e-03 9.011601e-03 1.058504e-02 -1.206529e-02 1.634118e-02 2.290521e-02 < Electronic dipole moment: 36 -5.178806e-02 -5.133533e-02 -4.138948e-02 8.384753e-02 -1.316322e-01 -1.304814e-01 -1.052016e-01 2.131192e-01 < Electronic dipole moment: 37 -1.182082e-02 -3.944906e-02 -4.045067e-02 5.772536e-02 -3.004554e-02 -1.002695e-01 -1.028154e-01 1.467232e-01 < Electronic dipole moment: 38 5.926581e-03 -1.813847e-01 1.434943e-02 1.820479e-01 1.506387e-02 -4.610341e-01 3.647262e-02 4.627198e-01 < Electronic dipole moment: 39 1.620838e-01 1.375038e-01 4.259397e-02 2.167780e-01 4.119760e-01 3.494998e-01 1.082631e-01 5.509948e-01 < Electronic dipole moment: 40 8.792613e-02 -1.300660e-02 7.109672e-03 8.916683e-02 2.234860e-01 -3.305947e-02 1.807099e-02 2.266395e-01 < Electronic dipole moment: 41 2.641839e-02 -2.368042e-02 3.404919e-03 3.564108e-02 6.714885e-02 -6.018964e-02 8.654443e-03 9.059062e-02 < Electronic dipole moment: 42 2.659697e-02 -1.575443e-02 3.425501e-03 3.110201e-02 6.760276e-02 -4.004377e-02 8.706758e-03 7.905343e-02 < Electronic dipole moment: 43 -8.630156e-02 -7.350930e-02 -4.165947e-02 1.207770e-01 -2.193567e-01 -1.868420e-01 -1.058878e-01 3.069846e-01 < Electronic dipole moment: 44 -6.660450e-02 -6.531003e-02 -5.332925e-02 1.074503e-01 -1.692918e-01 -1.660016e-01 -1.355495e-01 2.731115e-01 < Electronic dipole moment: 45 -4.484765e-02 -2.046326e-01 3.062849e-03 2.095118e-01 -1.139914e-01 -5.201243e-01 7.784987e-03 5.325260e-01 < Electronic dipole moment: 46 1.092502e-01 1.092179e-01 3.103368e-02 1.575666e-01 2.776863e-01 2.776043e-01 7.887977e-02 4.004945e-01 < Electronic dipole moment: 47 -5.014020e-02 -5.668762e-02 -2.188948e-02 7.878246e-02 -1.274437e-01 -1.440856e-01 -5.563752e-02 2.002451e-01 < Electronic dipole moment: 48 3.555586e-02 -3.914743e-02 -4.602355e-03 5.308410e-02 9.037399e-02 -9.950286e-02 -1.169802e-02 1.349264e-01 < Electronic dipole moment: 49 -2.659599e-02 -3.933526e-02 -8.875955e-03 4.830520e-02 -6.760029e-02 -9.998029e-02 -2.256043e-02 1.227796e-01 > Electronic dipole moment: 0 6.656319e+00 -1.545398e-01 -4.090914e-03 6.658114e+00 1.691868e+01 -3.928011e-01 -1.039807e-02 1.692324e+01 > Electronic dipole moment: 1 6.656320e+00 -1.545398e-01 -4.090905e-03 6.658115e+00 1.691868e+01 -3.928011e-01 -1.039804e-02 1.692324e+01 > Electronic dipole moment: 2 6.657221e+00 -1.545449e-01 -4.085466e-03 6.659016e+00 1.692097e+01 -3.928140e-01 -1.038422e-02 1.692553e+01 > Electronic dipole moment: 3 6.657153e+00 -1.545616e-01 -4.097005e-03 6.658949e+00 1.692080e+01 -3.928566e-01 -1.041355e-02 1.692536e+01 > Electronic dipole moment: 4 7.617755e+00 -1.598596e-01 1.764090e-03 7.619433e+00 1.936241e+01 -4.063228e-01 4.483871e-03 1.936667e+01 > Electronic dipole moment: 5 7.767486e+00 -1.870545e-01 -1.311691e-02 7.769749e+00 1.974298e+01 -4.754452e-01 -3.333987e-02 1.974873e+01 > Electronic dipole moment: 6 7.762609e+00 -1.909330e-01 -6.583396e-03 7.764959e+00 1.973059e+01 -4.853033e-01 -1.673333e-02 1.973656e+01 > Electronic dipole moment: 7 6.656862e+00 -1.545625e-01 -4.090246e-03 6.658658e+00 1.692006e+01 -3.928588e-01 -1.039637e-02 1.692462e+01 > Electronic dipole moment: 8 6.666496e+00 -1.549368e-01 -4.057168e-03 6.668298e+00 1.694455e+01 -3.938102e-01 -1.031229e-02 1.694913e+01 > Electronic dipole moment: 9 6.652115e+00 -1.578326e-01 -4.357157e-03 6.653989e+00 1.690799e+01 -4.011706e-01 -1.107479e-02 1.691276e+01 > Electronic dipole moment: 10 6.658502e+00 -1.546051e-01 -4.109098e-03 6.660298e+00 1.692423e+01 -3.929670e-01 -1.044429e-02 1.692879e+01 > Electronic dipole moment: 11 6.658740e+00 -1.546172e-01 -4.093886e-03 6.660536e+00 1.692483e+01 -3.929978e-01 -1.040562e-02 1.692940e+01 > Electronic dipole moment: 12 6.626157e+00 -1.621854e-01 -5.373264e-03 6.628143e+00 1.684201e+01 -4.122342e-01 -1.365748e-02 1.684706e+01 > Electronic dipole moment: 13 6.547962e+00 -5.448569e-01 -2.989930e-02 6.570660e+00 1.664326e+01 -1.384888e+00 -7.599645e-02 1.670095e+01 > Electronic dipole moment: 14 6.656197e+00 -1.559586e-01 -4.188435e-03 6.658025e+00 1.691837e+01 -3.964072e-01 -1.064594e-02 1.692301e+01 > Electronic dipole moment: 15 6.657273e+00 -1.576827e-01 -4.477756e-03 6.659142e+00 1.692110e+01 -4.007896e-01 -1.138132e-02 1.692585e+01 > Electronic dipole moment: 16 6.668090e+00 -1.766282e-01 -3.533930e-03 6.670429e+00 1.694860e+01 -4.489441e-01 -8.982355e-03 1.695454e+01 > Electronic dipole moment: 17 6.707472e+00 -2.760187e-01 -1.156830e-03 6.713149e+00 1.704870e+01 -7.015698e-01 -2.940370e-03 1.706313e+01 > Electronic dipole moment: 18 6.658597e+00 -1.491364e-01 -4.050943e-03 6.660268e+00 1.692447e+01 -3.790670e-01 -1.029647e-02 1.692872e+01 > Electronic dipole moment: 19 6.770724e+00 -4.760792e-01 3.083854e-03 6.787441e+00 1.720947e+01 -1.210073e+00 7.838376e-03 1.725196e+01 > Electronic dipole moment: 20 6.662262e+00 -1.610507e-01 -3.719118e-03 6.664209e+00 1.693378e+01 -4.093502e-01 -9.453057e-03 1.693873e+01 > Electronic dipole moment: 21 6.466527e+00 2.381449e-01 -1.299466e-02 6.470923e+00 1.643627e+01 6.053041e-01 -3.302915e-02 1.644745e+01 > Electronic dipole moment: 22 6.455124e+00 -1.963982e-01 -1.477010e-02 6.458128e+00 1.640729e+01 -4.991944e-01 -3.754185e-02 1.641493e+01 > Electronic dipole moment: 23 6.410672e+00 -6.764854e-01 4.446751e-03 6.446267e+00 1.629431e+01 -1.719455e+00 1.130252e-02 1.638478e+01 > Electronic dipole moment: 24 6.651427e+00 -1.545769e-01 -4.422167e-03 6.653224e+00 1.690624e+01 -3.928953e-01 -1.124003e-02 1.691081e+01 > Electronic dipole moment: 25 6.316548e+00 8.003118e-01 -2.347205e-03 6.367047e+00 1.605507e+01 2.034190e+00 -5.966001e-03 1.618342e+01 > Electronic dipole moment: 26 6.188305e+00 -2.115980e-01 -2.260773e-02 6.191963e+00 1.572910e+01 -5.378286e-01 -5.746314e-02 1.573840e+01 > Electronic dipole moment: 27 6.573226e+00 -1.899923e-01 -6.716886e-03 6.575975e+00 1.670748e+01 -4.829123e-01 -1.707262e-02 1.671446e+01 > Electronic dipole moment: 28 6.592355e+00 -1.817562e-01 -4.765597e-03 6.594861e+00 1.675610e+01 -4.619783e-01 -1.211294e-02 1.676247e+01 > Electronic dipole moment: 29 6.648610e+00 -1.581052e-01 -4.311200e-03 6.650491e+00 1.689908e+01 -4.018635e-01 -1.095798e-02 1.690387e+01 > Electronic dipole moment: 30 6.651430e+00 -1.564989e-01 -4.222020e-03 6.653272e+00 1.690625e+01 -3.977805e-01 -1.073131e-02 1.691093e+01 > Electronic dipole moment: 31 5.612648e+00 -5.458169e-01 -3.218209e-02 5.639217e+00 1.426593e+01 -1.387328e+00 -8.179874e-02 1.433346e+01 > Electronic dipole moment: 32 5.957622e+00 -6.333394e-01 5.688501e-03 5.991195e+00 1.514277e+01 -1.609788e+00 1.445873e-02 1.522810e+01 > Electronic dipole moment: 33 5.800392e+00 7.811230e-01 -1.005271e-03 5.852752e+00 1.474313e+01 1.985417e+00 -2.555145e-03 1.487621e+01 > Electronic dipole moment: 34 5.281682e+00 -6.261467e-01 -3.512076e-02 5.318783e+00 1.342470e+01 -1.591507e+00 -8.926809e-02 1.351900e+01 > Electronic dipole moment: 35 5.289149e+00 -6.264514e-01 -3.487382e-02 5.326232e+00 1.344368e+01 -1.592281e+00 -8.864043e-02 1.353794e+01 > Electronic dipole moment: 36 5.678855e+00 -6.614544e-01 8.038619e-03 5.717253e+00 1.443421e+01 -1.681250e+00 2.043213e-02 1.453181e+01 > Electronic dipole moment: 37 5.686276e+00 -6.637892e-01 9.054470e-03 5.724896e+00 1.445308e+01 -1.687184e+00 2.301417e-02 1.455124e+01 > Electronic dipole moment: 38 5.534843e+00 8.859337e-01 1.741844e-03 5.605299e+00 1.406817e+01 2.251819e+00 4.427325e-03 1.424725e+01 > Electronic dipole moment: 39 5.543550e+00 8.862235e-01 1.990016e-03 5.613942e+00 1.409030e+01 2.252556e+00 5.058117e-03 1.426922e+01 > Electronic dipole moment: 40 5.986585e+00 -5.787267e-01 -3.197605e-02 6.014578e+00 1.521638e+01 -1.470977e+00 -8.127503e-02 1.528753e+01 > Electronic dipole moment: 41 6.298454e+00 -6.549771e-01 7.686873e-03 6.332423e+00 1.600908e+01 -1.664786e+00 1.953809e-02 1.609542e+01 > Electronic dipole moment: 42 6.165932e+00 7.752011e-01 1.394394e-04 6.214471e+00 1.567224e+01 1.970365e+00 3.544197e-04 1.579561e+01 > Electronic dipole moment: 43 7.239822e+00 -1.544236e-01 4.508176e-03 7.241470e+00 1.840179e+01 -3.925058e-01 1.145864e-02 1.840598e+01 > Electronic dipole moment: 44 7.387391e+00 -1.726630e-01 -1.018988e-02 7.389415e+00 1.877688e+01 -4.388656e-01 -2.590010e-02 1.878202e+01 > Electronic dipole moment: 45 7.387242e+00 -1.776977e-01 -1.806471e-03 7.389379e+00 1.877650e+01 -4.516627e-01 -4.591591e-03 1.878193e+01 > Electronic dipole moment: 46 5.258281e+00 -3.214750e-01 -4.692613e-02 5.268308e+00 1.336522e+01 -8.171081e-01 -1.192743e-01 1.339071e+01 > Electronic dipole moment: 47 5.637675e+00 -6.338692e-01 -3.525961e-02 5.673307e+00 1.432954e+01 -1.611135e+00 -8.962100e-02 1.442011e+01 > Electronic dipole moment: 48 6.033587e+00 -6.740270e-01 8.229320e-03 6.071125e+00 1.533585e+01 -1.713206e+00 2.091685e-02 1.543126e+01 > Electronic dipole moment: 49 5.892063e+00 8.732573e-01 1.427003e-03 5.956424e+00 1.497613e+01 2.219599e+00 3.627080e-03 1.513972e+01 < Transition dipole moment: 0 -> 1 -1.128250e-01 -1.551858e-01 -2.547975e-02 1.935493e-01 -2.867727e-01 -3.944431e-01 -6.476307e-02 4.919534e-01 < Transition dipole moment: 0 -> 2 3.476028e-02 6.415532e-02 1.359962e+00 1.361918e+00 8.835183e-02 1.630666e-01 3.456679e+00 3.461651e+00 < Transition dipole moment: 0 -> 3 1.611139e-01 1.345788e+00 -7.302800e-02 1.357364e+00 4.095107e-01 3.420652e+00 -1.856187e-01 3.450075e+00 < Transition dipole moment: 0 -> 4 -1.674021e-03 -8.951250e-02 -1.309264e-01 1.586096e-01 -4.254938e-03 -2.275181e-01 -3.327817e-01 4.031454e-01 < Transition dipole moment: 0 -> 5 -2.046740e-02 -1.356544e-02 -1.933175e-02 3.125144e-02 -5.202295e-02 -3.447992e-02 -4.913643e-02 7.943325e-02 < Transition dipole moment: 0 -> 6 -2.221650e-03 2.318029e-03 1.808147e-02 1.836433e-02 -5.646871e-03 5.891844e-03 4.595853e-02 4.667748e-02 < Transition dipole moment: 0 -> 7 -5.915301e-02 -5.959631e-03 1.577132e-01 1.685469e-01 -1.503520e-01 -1.514788e-02 4.008670e-01 4.284035e-01 < Transition dipole moment: 0 -> 8 -1.548562e+00 2.488989e-01 5.170244e-02 1.569289e+00 -3.936052e+00 6.326381e-01 1.314145e-01 3.988735e+00 < Transition dipole moment: 0 -> 9 5.798690e-02 2.796983e-02 6.841006e-01 6.871233e-01 1.473880e-01 7.109223e-02 1.738811e+00 1.746494e+00 < Transition dipole moment: 0 -> 10 -1.561625e-01 -6.354365e-01 2.318969e-02 6.547549e-01 -3.969256e-01 -1.615119e+00 5.894232e-02 1.664221e+00 < Transition dipole moment: 0 -> 11 4.326058e-02 1.158322e-01 -2.539441e-02 1.262278e-01 1.099575e-01 2.944161e-01 -6.454616e-02 3.208391e-01 < Transition dipole moment: 0 -> 12 -1.832154e-02 -1.977205e-02 -2.394222e-01 2.409349e-01 -4.656872e-02 -5.025554e-02 -6.085507e-01 6.123955e-01 < Transition dipole moment: 0 -> 13 1.259169e-03 3.501768e-03 -3.625998e-02 3.645043e-02 3.200488e-03 8.900608e-03 -9.216369e-02 9.264777e-02 < Transition dipole moment: 0 -> 14 -4.024293e-03 7.673017e-03 -4.169786e-03 9.615469e-03 -1.022874e-02 1.950287e-02 -1.059854e-02 2.444009e-02 < Transition dipole moment: 0 -> 15 -2.385197e-03 -1.751777e-03 2.156665e-03 3.661843e-03 -6.062568e-03 -4.452573e-03 5.481697e-03 9.307478e-03 < Transition dipole moment: 0 -> 16 7.362457e-03 -3.644459e-02 -6.125807e-01 6.137080e-01 1.871350e-02 -9.263293e-02 -1.557025e+00 1.559890e+00 < Transition dipole moment: 0 -> 17 -4.991116e-03 -6.670049e-01 4.837969e-02 6.687757e-01 -1.268615e-02 -1.695358e+00 1.229689e-01 1.699859e+00 < Transition dipole moment: 0 -> 18 4.103739e-03 6.141083e-02 1.724333e-02 6.391763e-02 1.043067e-02 1.560908e-01 4.382818e-02 1.624624e-01 < Transition dipole moment: 0 -> 19 -2.276612e-03 -2.429034e-02 -2.674120e-02 3.619801e-02 -5.786572e-03 -6.173990e-02 -6.796938e-02 9.200617e-02 < Transition dipole moment: 0 -> 20 -1.271020e-02 1.714671e-02 -1.330947e-02 2.515354e-02 -3.230611e-02 4.358259e-02 -3.382931e-02 6.393394e-02 < Transition dipole moment: 0 -> 21 4.026847e-01 6.132435e-02 1.867527e-02 4.077553e-01 1.023523e+00 1.558710e-01 4.746782e-02 1.036411e+00 < Transition dipole moment: 0 -> 22 -8.587397e-03 -2.055756e-03 -4.242411e-03 9.796304e-03 -2.182699e-02 -5.225212e-03 -1.078313e-02 2.489973e-02 < Transition dipole moment: 0 -> 23 1.364593e-02 -1.117505e-03 2.461587e-04 1.369383e-02 3.468451e-02 -2.840416e-03 6.256732e-04 3.480625e-02 < Transition dipole moment: 0 -> 24 -2.450735e-03 5.294219e-03 1.693167e-02 1.790855e-02 -6.229149e-03 1.345657e-02 4.303601e-02 4.551900e-02 < Transition dipole moment: 0 -> 25 -1.092205e-03 1.534735e-02 -3.836906e-02 4.133907e-02 -2.776108e-03 3.900908e-02 -9.752444e-02 1.050735e-01 < Transition dipole moment: 0 -> 26 -1.979493e-03 4.305284e-04 2.337641e-03 3.093269e-03 -5.031370e-03 1.094294e-03 5.941691e-03 7.862306e-03 < Transition dipole moment: 0 -> 27 3.162035e-03 4.615029e-02 -1.393357e-01 1.468138e-01 8.037093e-03 1.173024e-01 -3.541562e-01 3.731636e-01 < Transition dipole moment: 0 -> 28 -1.920761e-02 8.817437e-02 7.449816e-01 7.504274e-01 -4.882089e-02 2.241169e-01 1.893555e+00 1.907397e+00 < Transition dipole moment: 0 -> 29 -9.461797e-02 6.251761e-01 -8.042798e-02 6.373903e-01 -2.404950e-01 1.589039e+00 -2.044276e-01 1.620085e+00 < Transition dipole moment: 0 -> 30 1.239718e-01 3.135916e-01 1.554718e-02 3.375654e-01 3.151050e-01 7.970704e-01 3.951699e-02 8.580058e-01 < Transition dipole moment: 0 -> 31 4.191827e-02 1.214513e-01 6.349772e-02 1.433161e-01 1.065456e-01 3.086984e-01 1.613951e-01 3.642733e-01 < Transition dipole moment: 0 -> 32 1.068397e-02 -2.835452e-03 1.962782e-02 2.252639e-02 2.715594e-02 -7.207002e-03 4.988895e-02 5.725638e-02 < Transition dipole moment: 0 -> 33 -5.020197e-03 -4.479592e-02 1.036823e-01 1.130570e-01 -1.276007e-02 -1.138599e-01 2.635342e-01 2.873624e-01 < Transition dipole moment: 0 -> 34 3.289110e-02 3.173657e-01 -1.379193e-01 3.475983e-01 8.360085e-02 8.066634e-01 -3.505559e-01 8.835069e-01 < Transition dipole moment: 0 -> 35 -1.469095e-02 -1.457852e-01 -2.673199e-01 3.048427e-01 -3.734068e-02 -3.705491e-01 -6.794595e-01 7.748331e-01 < Transition dipole moment: 0 -> 36 3.928085e-02 4.790355e-04 1.026374e-03 3.929718e-02 9.984198e-02 1.217587e-03 2.608784e-03 9.988348e-02 < Transition dipole moment: 0 -> 37 2.733550e-02 4.382627e-04 5.763314e-03 2.793989e-02 6.947994e-02 1.113953e-03 1.464889e-02 7.101614e-02 < Transition dipole moment: 0 -> 38 5.631765e-02 1.280005e-03 6.608271e-04 5.633607e-02 1.431452e-01 3.253448e-03 1.679655e-03 1.431920e-01 < Transition dipole moment: 0 -> 39 1.083355e+00 -2.028001e-02 -2.589675e-03 1.083548e+00 2.753614e+00 -5.154664e-02 -6.582300e-03 2.754104e+00 < Transition dipole moment: 0 -> 40 2.776782e-02 3.667629e-04 7.721711e-03 2.882379e-02 7.057877e-02 9.322185e-04 1.962664e-02 7.326279e-02 < Transition dipole moment: 0 -> 41 1.648520e-03 4.651278e-03 2.593511e-03 5.574792e-03 4.190121e-03 1.182237e-02 6.592048e-03 1.416971e-02 < Transition dipole moment: 0 -> 42 7.976141e-02 -5.749463e-03 3.201824e-04 7.996900e-02 2.027333e-01 -1.461368e-02 8.138226e-04 2.032610e-01 < Transition dipole moment: 0 -> 43 1.040425e+00 -1.203624e-02 2.950405e-03 1.040499e+00 2.644497e+00 -3.059307e-02 7.499182e-03 2.644684e+00 < Transition dipole moment: 0 -> 44 -3.726261e-02 -1.803870e-02 -2.384660e-01 2.420329e-01 -9.471213e-02 -4.584980e-02 -6.061203e-01 6.151865e-01 < Transition dipole moment: 0 -> 45 -1.538158e-01 -2.241877e-01 1.364402e-02 2.722235e-01 -3.909609e-01 -5.698285e-01 3.467964e-02 6.919231e-01 < Transition dipole moment: 0 -> 46 3.788858e-02 4.095288e-03 4.119091e-03 3.833122e-02 9.630317e-02 1.040919e-02 1.046969e-02 9.742826e-02 < Transition dipole moment: 0 -> 47 -7.926533e-01 3.545097e-02 4.876077e-03 7.934607e-01 -2.014724e+00 9.010741e-02 1.239375e-02 2.016776e+00 < Transition dipole moment: 0 -> 48 2.633402e-03 -4.417689e-03 -6.925360e-03 8.626204e-03 6.693442e-03 -1.122865e-02 -1.760251e-02 2.192563e-02 < Transition dipole moment: 0 -> 49 -7.760206e-04 4.991623e-03 -3.460662e-03 6.123291e-03 -1.972448e-03 1.268744e-02 -8.796128e-03 1.556386e-02 > Transition dipole moment: 0 -> 1 -1.434760e-03 2.074512e-05 -2.857547e-06 1.434913e-03 -3.646796e-03 5.272885e-05 -7.263161e-06 3.647185e-03 > Transition dipole moment: 0 -> 2 -3.491835e-02 4.589683e-04 -3.369642e-04 3.492300e-02 -8.875362e-02 1.166581e-03 -8.564778e-04 8.876542e-02 > Transition dipole moment: 0 -> 3 -1.036646e-02 -7.573680e-05 -4.000264e-03 1.111176e-02 -2.634891e-02 -1.925038e-04 -1.016766e-02 2.824329e-02 > Transition dipole moment: 0 -> 4 -1.144037e+00 1.686865e-02 -6.518324e-03 1.144180e+00 -2.907853e+00 4.287585e-02 -1.656793e-02 2.908217e+00 > Transition dipole moment: 0 -> 5 6.244202e-02 -8.299460e-02 -1.450055e-01 1.783640e-01 1.587118e-01 -2.109513e-01 -3.685674e-01 4.533561e-01 > Transition dipole moment: 0 -> 6 6.062169e-02 -1.506783e-01 7.338621e-02 1.782259e-01 1.540850e-01 -3.829861e-01 1.865292e-01 4.530052e-01 > Transition dipole moment: 0 -> 7 -2.996600e-02 6.611336e-04 -1.564867e-03 3.001412e-02 -7.616600e-02 1.680434e-03 -3.977497e-03 7.628830e-02 > Transition dipole moment: 0 -> 8 -1.281913e-01 4.663863e-04 6.906454e-04 1.281940e-01 -3.258299e-01 1.185436e-03 1.755446e-03 3.258368e-01 > Transition dipole moment: 0 -> 9 5.915053e-02 -6.745826e-05 -9.183074e-04 5.915770e-02 1.503457e-01 -1.714618e-04 -2.334105e-03 1.503639e-01 > Transition dipole moment: 0 -> 10 1.360959e-03 -1.546131e-03 -7.887760e-03 8.152269e-03 3.459215e-03 -3.929875e-03 -2.004869e-02 2.072100e-02 > Transition dipole moment: 0 -> 11 5.803977e-03 -6.345328e-03 2.166132e-03 8.868002e-03 1.475224e-02 -1.612822e-02 5.505760e-03 2.254022e-02 > Transition dipole moment: 0 -> 12 -1.240421e-03 -2.391655e-03 -3.979024e-02 3.988135e-02 -3.152835e-03 -6.078983e-03 -1.011367e-01 1.013683e-01 > Transition dipole moment: 0 -> 13 1.558819e-01 6.447743e-01 -2.846679e-02 6.639604e-01 3.962123e-01 1.638853e+00 -7.235538e-02 1.687619e+00 > Transition dipole moment: 0 -> 14 2.778046e-03 4.527016e-02 -7.513252e-03 4.597340e-02 7.061090e-03 1.150653e-01 -1.909679e-02 1.168528e-01 > Transition dipole moment: 0 -> 15 -9.368777e-03 1.050079e-01 -1.570821e-03 1.054367e-01 -2.381306e-02 2.669034e-01 -3.992630e-03 2.679934e-01 > Transition dipole moment: 0 -> 16 2.789484e-02 -1.900599e-02 6.285482e-02 7.134478e-02 7.090163e-02 -4.830843e-02 1.597610e-01 1.813404e-01 > Transition dipole moment: 0 -> 17 -4.287315e-02 1.887513e-02 1.448398e-01 1.522266e-01 -1.089727e-01 4.797580e-02 3.681461e-01 3.869215e-01 > Transition dipole moment: 0 -> 18 3.448053e-02 -2.825017e-02 1.858524e-02 4.829483e-02 8.764079e-02 -7.180478e-02 4.723898e-02 1.227532e-01 > Transition dipole moment: 0 -> 19 2.670686e-02 -4.377371e-02 2.027159e-01 2.091008e-01 6.788207e-02 -1.112617e-01 5.152526e-01 5.314813e-01 > Transition dipole moment: 0 -> 20 -4.266343e-02 4.190128e-02 5.681345e-02 8.248426e-02 -1.084397e-01 1.065025e-01 1.444054e-01 2.096541e-01 > Transition dipole moment: 0 -> 21 -2.075331e-01 2.828537e-01 2.160072e-02 3.514866e-01 -5.274966e-01 7.189426e-01 5.490357e-02 8.933900e-01 > Transition dipole moment: 0 -> 22 4.096769e-01 -7.226969e-02 -6.799122e-03 4.160580e-01 1.041295e+00 -1.836913e-01 -1.728165e-02 1.057514e+00 > Transition dipole moment: 0 -> 23 -1.033668e-02 4.239829e-04 1.448995e-01 1.452684e-01 -2.627322e-02 1.077657e-03 3.682980e-01 3.692355e-01 > Transition dipole moment: 0 -> 24 1.528816e-02 -1.150364e-03 -2.017847e-02 2.534209e-02 3.885862e-02 -2.923935e-03 -5.128857e-02 6.441319e-02 > Transition dipole moment: 0 -> 25 4.734426e-02 -7.457267e-02 -6.868157e-03 8.859872e-02 1.203371e-01 -1.895449e-01 -1.745712e-02 2.251955e-01 > Transition dipole moment: 0 -> 26 2.392053e-01 -1.052448e-01 -7.876461e-03 2.614530e-01 6.079994e-01 -2.675055e-01 -2.001997e-02 6.645475e-01 > Transition dipole moment: 0 -> 27 7.117458e-02 1.731963e-02 1.293214e-03 7.326297e-02 1.809078e-01 4.402212e-02 3.287023e-03 1.862159e-01 > Transition dipole moment: 0 -> 28 3.589551e-03 -3.059611e-03 -8.648548e-02 8.661400e-02 9.123730e-03 -7.776757e-03 -2.198242e-01 2.201509e-01 > Transition dipole moment: 0 -> 29 -2.012712e-02 -3.482612e-03 -7.537428e-03 2.177251e-02 -5.115805e-02 -8.851918e-03 -1.915823e-02 5.534022e-02 > Transition dipole moment: 0 -> 30 1.226177e-02 -4.325033e-04 -1.795257e-02 2.174472e-02 3.116631e-02 -1.099314e-03 -4.563090e-02 5.526958e-02 > Transition dipole moment: 0 -> 31 3.056273e-01 -6.275806e-03 4.894160e-03 3.057309e-01 7.768272e-01 -1.595151e-02 1.243972e-02 7.770906e-01 > Transition dipole moment: 0 -> 32 -6.219713e-03 -1.566163e-04 8.418625e-02 8.441584e-02 -1.580894e-02 -3.980789e-04 2.139802e-01 2.145637e-01 > Transition dipole moment: 0 -> 33 8.994757e-02 -6.835414e-02 -1.533454e-03 1.129832e-01 2.286240e-01 -1.737389e-01 -3.897651e-03 2.871747e-01 > Transition dipole moment: 0 -> 34 -2.062805e-04 4.676282e-03 -1.212964e-01 1.213867e-01 -5.243128e-04 1.188593e-02 -3.083048e-01 3.085343e-01 > Transition dipole moment: 0 -> 35 1.884916e-02 3.598439e-02 2.179520e-02 4.609987e-02 4.790980e-02 9.146321e-02 5.539788e-02 1.171742e-01 > Transition dipole moment: 0 -> 36 -6.710924e-02 -2.829079e-02 4.698286e-03 7.298008e-02 -1.705747e-01 -7.190804e-02 1.194185e-02 1.854969e-01 > Transition dipole moment: 0 -> 37 1.800652e-02 6.875444e-03 1.395243e-02 2.379447e-02 4.576801e-02 1.747564e-02 3.546356e-02 6.047952e-02 > Transition dipole moment: 0 -> 38 6.351757e-03 -3.298144e-03 5.397384e-04 7.177318e-03 1.614456e-02 -8.383047e-03 1.371878e-03 1.824293e-02 > Transition dipole moment: 0 -> 39 -2.968410e-02 1.946824e-02 4.686506e-04 3.550180e-02 -7.544948e-02 4.948334e-02 1.191191e-03 9.023660e-02 > Transition dipole moment: 0 -> 40 -6.361747e-01 -5.306069e-02 6.387693e-03 6.384156e-01 -1.616995e+00 -1.348668e-01 1.623590e-02 1.622691e+00 > Transition dipole moment: 0 -> 41 1.880960e-02 6.146231e-04 -1.945011e-01 1.954095e-01 4.780923e-02 1.562217e-03 -4.943727e-01 4.966815e-01 > Transition dipole moment: 0 -> 42 -2.847310e-01 2.819228e-01 7.906578e-04 4.006905e-01 -7.237142e-01 7.165764e-01 2.009652e-03 1.018454e+00 > Transition dipole moment: 0 -> 43 4.130034e-01 -1.415662e-02 -4.129155e-03 4.132666e-01 1.049750e+00 -3.598254e-02 -1.049527e-02 1.050419e+00 > Transition dipole moment: 0 -> 44 -3.806723e-03 2.416992e-02 1.510830e-01 1.530515e-01 -9.675726e-03 6.143381e-02 3.840148e-01 3.890181e-01 > Transition dipole moment: 0 -> 45 -1.128293e-02 1.525226e-01 -3.510370e-02 1.569163e-01 -2.867835e-02 3.876740e-01 -8.922473e-02 3.988416e-01 > Transition dipole moment: 0 -> 46 1.355909e-02 1.529273e-02 5.061082e-01 5.065207e-01 3.446377e-02 3.887026e-02 1.286399e+00 1.287447e+00 > Transition dipole moment: 0 -> 47 -4.223570e-01 -4.556729e-02 2.287403e-03 4.248141e-01 -1.073525e+00 -1.158205e-01 5.813999e-03 1.079770e+00 > Transition dipole moment: 0 -> 48 1.195328e-02 5.850029e-04 -1.462324e-01 1.467213e-01 3.038222e-02 1.486929e-03 -3.716858e-01 3.729284e-01 > Transition dipole moment: 0 -> 49 -1.436421e-01 2.068797e-01 -1.454738e-03 2.518619e-01 -3.651019e-01 5.258359e-01 -3.697576e-03 6.401691e-01 < Core kinetic: 4.078703e-05 1.109880e-03 < Core repulsion: 2.185430e+01 5.946906e+02 > Core kinetic: 5.138455e-02 1.398256e+00 > Core repulsion: 2.178028e+01 5.926764e+02 < (inc. core rep.): -1.185675e+01 -3.226411e+02 < Total: -1.185671e+01 -3.226400e+02 < Error: -1.885110e-07 -5.129687e-06 > (inc. core rep.): 4.001241e+00 1.088802e+02 > Total: 4.052626e+00 1.102784e+02 > Error: 3.836301e-02 1.043919e+00 < Atom coordinates: 0 C 1.176787e-04 3.773446e-02 -1.146954e-05 6.227290e-05 1.996822e-02 -6.069419e-06 < Atom coordinates: 1 C 2.822745e+00 -2.831103e-02 3.779761e-03 1.493732e+00 -1.498155e-02 2.000163e-03 < Atom coordinates: 2 H -6.617720e-01 1.967790e+00 1.882153e-03 -3.501946e-01 1.041310e+00 9.959925e-04 < Atom coordinates: 3 H -6.957649e-01 -9.834569e-01 -1.738328e+00 -3.681829e-01 -5.204230e-01 -9.198835e-01 < Atom coordinates: 4 H -6.994238e-01 -9.841134e-01 1.703694e+00 -3.701191e-01 -5.207704e-01 9.015561e-01 < Atom coordinates: 5 H 3.499859e+00 9.826353e-01 -1.702087e+00 1.852045e+00 5.199882e-01 -9.007055e-01 < Atom coordinates: 6 H 3.458500e+00 9.901936e-01 1.719663e+00 1.830159e+00 5.239879e-01 9.100064e-01 < Atom coordinates: 7 H 3.515191e+00 -1.965757e+00 1.798942e-06 1.860159e+00 -1.040234e+00 9.519593e-07 > Atom coordinates: 0 C -1.117610e-04 3.788192e-02 -4.209661e-06 -5.914136e-05 2.004625e-02 -2.227657e-06 > Atom coordinates: 1 C 2.823562e+00 -2.838105e-02 3.779081e-03 1.494164e+00 -1.501861e-02 1.999803e-03 > Atom coordinates: 2 H -6.700427e-01 1.978077e+00 1.837521e-03 -3.545713e-01 1.046753e+00 9.723740e-04 > Atom coordinates: 3 H -7.044915e-01 -9.892403e-01 -1.746854e+00 -3.728008e-01 -5.234834e-01 -9.243951e-01 > Atom coordinates: 4 H -7.082328e-01 -9.900091e-01 1.712095e+00 -3.747807e-01 -5.238902e-01 9.060015e-01 > Atom coordinates: 5 H 3.506189e+00 9.910419e-01 -1.716078e+00 1.855395e+00 5.244368e-01 -9.081094e-01 > Atom coordinates: 6 H 3.464519e+00 9.986510e-01 1.733757e+00 1.833345e+00 5.284633e-01 9.174645e-01 > Atom coordinates: 7 H 3.521644e+00 -1.982151e+00 -9.336446e-06 1.863574e+00 -1.048909e+00 -4.940634e-06 < Center of Mass: 1.409688e+00 4.008518e-03 9.965599e-04 7.459748e-01 2.121216e-03 5.273568e-04 > Center of Mass: 1.409688e+00 4.008507e-03 9.965589e-04 7.459748e-01 2.121210e-03 5.273563e-04 < Atom momenta: 0 C 5.979771e-03 -3.049033e-03 -5.825219e-04 4.982566e-01 -2.540566e-01 -4.853787e-02 < Atom momenta: 1 C -6.517215e-03 1.770033e-03 1.566562e-05 -5.430384e-01 1.474857e-01 1.305318e-03 < Atom momenta: 2 H -1.566901e-03 1.686439e-03 -3.220051e-05 -1.305599e-01 1.405204e-01 -2.683065e-03 < Atom momenta: 3 H -6.681397e-04 6.205445e-04 9.380292e-04 -5.567187e-02 5.170605e-02 7.816005e-02 < Atom momenta: 4 H -9.597799e-04 2.388504e-04 -3.535689e-04 -7.997240e-02 1.990190e-02 -2.946066e-02 < Atom momenta: 5 H 1.171455e-03 -9.528353e-05 -4.373664e-05 9.760999e-02 -7.939375e-03 -3.644298e-03 < Atom momenta: 6 H 1.281943e-03 -9.801870e-05 5.065449e-05 1.068162e-01 -8.167279e-03 4.220719e-03 < Atom momenta: 7 H 1.278865e-03 -1.073532e-03 7.678595e-06 1.065598e-01 -8.945067e-02 6.398089e-04 > Atom momenta: 0 C -5.586908e-03 4.457925e-03 -2.085955e-04 -4.655218e-01 3.714507e-01 -1.738095e-02 > Atom momenta: 1 C 3.496967e-02 -1.793085e-03 -1.884062e-05 2.913802e+00 -1.494064e-01 -1.569870e-03 > Atom momenta: 2 H -3.678109e-02 4.537864e-02 -2.215049e-04 -3.064736e+00 3.781115e+00 -1.845661e-02 > Atom momenta: 3 H -3.783223e-02 -2.396619e-02 -3.529466e-02 -3.152321e+00 -1.996951e+00 -2.940881e+00 > Atom momenta: 4 H -3.847302e-02 -2.482047e-02 3.534037e-02 -3.205714e+00 -2.068133e+00 2.944690e+00 > Atom momenta: 5 H 2.809640e-02 3.567593e-02 -5.957778e-02 2.341095e+00 2.972650e+00 -4.964240e+00 > Atom momenta: 6 H 2.688380e-02 3.589014e-02 6.002131e-02 2.240058e+00 2.990499e+00 5.001197e+00 > Atom momenta: 7 H 2.872338e-02 -7.082289e-02 -4.030166e-05 2.393338e+00 -5.901225e+00 -3.358083e-03 MPI processes: 2 MKL_NUM_THREADS:4 OMP_NUM_THREADS:2 command: mpirun -np 2 ../src/molds c2h6_pm3_directCIS_singlet_force.in > temp.dat command: diff c2h6_pm3_directCIS_singlet_force.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < Energy of MO: 0 occ -1.267346e+00 -3.448652e+01 < Energy of MO: 1 occ -8.274441e-01 -2.251608e+01 < Energy of MO: 2 occ -5.676823e-01 -1.544755e+01 < Energy of MO: 3 occ -5.623206e-01 -1.530165e+01 < Energy of MO: 4 occ -4.990213e-01 -1.357917e+01 < Energy of MO: 5 occ -4.428108e-01 -1.204959e+01 < Energy of MO: 6 occ -4.364713e-01 -1.187708e+01 < Energy of MO: 7 unocc 1.458240e-01 3.968104e+00 < Energy of MO: 8 unocc 1.466731e-01 3.991211e+00 < Energy of MO: 9 unocc 1.509548e-01 4.107723e+00 < Energy of MO: 10 unocc 1.540652e-01 4.192360e+00 < Energy of MO: 11 unocc 1.736394e-01 4.725006e+00 < Energy of MO: 12 unocc 1.783150e-01 4.852237e+00 < Energy of MO: 13 unocc 1.840269e-01 5.007667e+00 > Energy of MO: 0 occ -3.510045e+00 -9.551394e+01 > Energy of MO: 1 occ -3.065410e+00 -8.341473e+01 > Energy of MO: 2 occ -2.785450e+00 -7.579655e+01 > Energy of MO: 3 occ -2.783610e+00 -7.574649e+01 > Energy of MO: 4 occ -2.689211e+00 -7.317775e+01 > Energy of MO: 5 occ -2.630753e+00 -7.158701e+01 > Energy of MO: 6 occ -2.562924e+00 -6.974127e+01 > Energy of MO: 7 unocc -2.502274e+00 -6.809087e+01 > Energy of MO: 8 unocc -2.483355e+00 -6.757607e+01 > Energy of MO: 9 unocc -2.481353e+00 -6.752159e+01 > Energy of MO: 10 unocc -2.419834e+00 -6.584756e+01 > Energy of MO: 11 unocc -2.080647e+00 -5.661773e+01 > Energy of MO: 12 unocc -2.024323e+00 -5.508507e+01 > Energy of MO: 13 unocc -2.005299e+00 -5.456740e+01 < Electronic energy(SCF): -1.212596e+01 -3.299667e+02 > Electronic energy(SCF): 4.144028e+00 1.127656e+02 < Total Dipole moment(SCF): -1.756247e-02 -3.270272e-02 -1.363573e-02 3.954543e-02 -4.463936e-02 -8.312204e-02 -3.465858e-02 1.005145e-01 > Total Dipole moment(SCF): 6.569508e+00 -1.642166e-01 -1.821230e-02 6.571585e+00 1.669803e+01 -4.173971e-01 -4.629105e-02 1.670331e+01 < Electronic Dipole moment(SCF): 1.012444e-02 -2.136713e-02 5.086683e-04 2.364989e-02 2.573377e-02 -5.430985e-02 1.292906e-03 6.011205e-02 > Electronic Dipole moment(SCF): 6.597195e+00 -1.528810e-01 -4.067894e-03 6.598967e+00 1.676840e+01 -3.885849e-01 -1.033956e-02 1.677291e+01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.174044e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.159704e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 4.160154e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 3.677095e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 3.744781e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 3.752872e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 3.744436e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 4.258139e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -6.642274e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.524534e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Excitation energies: 1 2.692493e-01 7.326706e+00 -6.090879e-01 (6 -> 8) < Excitation energies: 2 2.853618e-01 7.765152e+00 8.573696e-01 (6 -> 7) < Excitation energies: 3 2.895809e-01 7.879962e+00 -7.894735e-01 (5 -> 7) < Excitation energies: 4 2.934327e-01 7.984775e+00 7.664218e-01 (6 -> 10) < Excitation energies: 5 2.951240e-01 8.030797e+00 5.755698e-01 (6 -> 12) < Excitation energies: 6 3.012362e-01 8.197119e+00 5.901889e-01 (5 -> 13) < Excitation energies: 7 3.232280e-01 8.795551e+00 7.109278e-01 (6 -> 9) < Excitation energies: 8 3.247585e-01 8.837200e+00 8.508117e-01 (4 -> 7) < Excitation energies: 9 3.350517e-01 9.117294e+00 8.497680e-01 (6 -> 11) < Excitation energies: 10 3.402924e-01 9.259902e+00 8.920155e-01 (5 -> 11) < Excitation energies: 11 3.425944e-01 9.322544e+00 5.908558e-01 (5 -> 9) < Excitation energies: 12 3.464747e-01 9.428131e+00 5.803904e-01 (5 -> 8) < Excitation energies: 13 3.490881e-01 9.499246e+00 6.903454e-01 (5 -> 12) < Excitation energies: 14 3.606868e-01 9.814866e+00 5.942548e-01 (6 -> 12) < Excitation energies: 15 3.618430e-01 9.846328e+00 6.409886e-01 (6 -> 13) < Excitation energies: 16 3.879885e-01 1.055779e+01 8.831510e-01 (4 -> 8) < Excitation energies: 17 3.940770e-01 1.072347e+01 8.997927e-01 (4 -> 9) < Excitation energies: 18 4.002150e-01 1.089049e+01 8.967807e-01 (4 -> 10) < Excitation energies: 19 4.018487e-01 1.093495e+01 9.719655e-01 (4 -> 12) < Excitation energies: 20 4.052586e-01 1.102774e+01 9.665813e-01 (4 -> 13) < Excitation energies: 21 4.123003e-01 1.121935e+01 8.585628e-01 (4 -> 11) < Excitation energies: 22 4.336865e-01 1.180131e+01 -7.758796e-01 (3 -> 7) < Excitation energies: 23 4.391969e-01 1.195125e+01 7.673005e-01 (2 -> 7) < Excitation energies: 24 4.635314e-01 1.261343e+01 8.269670e-01 (3 -> 8) < Excitation energies: 25 4.691340e-01 1.276589e+01 7.569170e-01 (3 -> 9) < Excitation energies: 26 4.719833e-01 1.284342e+01 7.527175e-01 (2 -> 8) < Excitation energies: 27 4.755831e-01 1.294138e+01 8.423186e-01 (2 -> 9) < Excitation energies: 28 4.765290e-01 1.296712e+01 8.264832e-01 (3 -> 10) < Excitation energies: 29 4.811608e-01 1.309316e+01 6.626313e-01 (2 -> 10) < Excitation energies: 30 4.873764e-01 1.326229e+01 5.356953e-01 (3 -> 12) < Excitation energies: 31 4.887782e-01 1.330044e+01 7.903449e-01 (3 -> 11) < Excitation energies: 32 4.931974e-01 1.342069e+01 8.266399e-01 (2 -> 11) < Excitation energies: 33 4.949827e-01 1.346927e+01 -7.421999e-01 (2 -> 12) < Excitation energies: 34 5.032875e-01 1.369526e+01 7.210432e-01 (2 -> 13) < Excitation energies: 35 5.036422e-01 1.370491e+01 6.324255e-01 (3 -> 13) < Excitation energies: 36 7.092532e-01 1.929992e+01 9.173550e-01 (1 -> 7) < Excitation energies: 37 7.140467e-01 1.943036e+01 9.307018e-01 (1 -> 8) < Excitation energies: 38 7.171695e-01 1.951533e+01 9.462074e-01 (1 -> 9) < Excitation energies: 39 7.269535e-01 1.978157e+01 9.547449e-01 (1 -> 10) < Excitation energies: 40 7.439535e-01 2.024417e+01 9.833087e-01 (1 -> 12) < Excitation energies: 41 7.468233e-01 2.032226e+01 9.741888e-01 (1 -> 11) < Excitation energies: 42 7.477853e-01 2.034844e+01 9.754320e-01 (1 -> 13) < Excitation energies: 43 1.107625e+00 3.014025e+01 -7.755024e-01 (0 -> 7) < Excitation energies: 44 1.149009e+00 3.126638e+01 9.354525e-01 (0 -> 8) < Excitation energies: 45 1.152999e+00 3.137495e+01 9.464152e-01 (0 -> 9) < Excitation energies: 46 1.162344e+00 3.162924e+01 9.557928e-01 (0 -> 10) < Excitation energies: 47 1.171343e+00 3.187412e+01 8.386448e-01 (0 -> 11) < Excitation energies: 48 1.176330e+00 3.200982e+01 9.933799e-01 (0 -> 12) < Excitation energies: 49 1.181425e+00 3.214846e+01 9.928423e-01 (0 -> 13) > Excitation energies: 1 -5.303959e-02 -1.443292e+00 1.214425e-03 (6 -> 7) > Excitation energies: 2 -3.826123e-02 -1.041149e+00 2.816008e-02 (6 -> 7) > Excitation energies: 3 -1.758898e-02 -4.786244e-01 1.979767e-02 (6 -> 8) > Excitation energies: 4 2.750948e-02 7.485770e-01 9.723150e-01 (6 -> 7) > Excitation energies: 5 4.169096e-02 1.134478e+00 9.453740e-01 (6 -> 8) > Excitation energies: 6 4.277136e-02 1.163877e+00 9.455202e-01 (6 -> 9) > Excitation energies: 7 8.157242e-02 2.219716e+00 2.220605e-02 (6 -> 7) > Excitation energies: 8 8.445842e-02 2.298249e+00 9.613951e-02 (6 -> 7) > Excitation energies: 9 1.545061e-01 4.204360e+00 8.909494e-02 (6 -> 11) > Excitation energies: 10 1.907243e-01 5.189914e+00 3.785990e-02 (6 -> 8) > Excitation energies: 11 1.923020e-01 5.232845e+00 3.954327e-02 (6 -> 9) > Excitation energies: 12 2.036665e-01 5.542093e+00 1.598197e-01 (6 -> 10) > Excitation energies: 13 2.584249e-01 7.032155e+00 9.194840e-01 (5 -> 11) > Excitation energies: 14 2.780443e-01 7.566032e+00 5.325486e-02 (5 -> 11) > Excitation energies: 15 2.810220e-01 7.647060e+00 1.089223e-01 (5 -> 11) > Excitation energies: 16 2.986250e-01 8.126066e+00 3.951398e-01 (5 -> 12) > Excitation energies: 17 2.998558e-01 8.159556e+00 7.280660e-01 (5 -> 12) > Excitation energies: 18 3.007711e-01 8.184463e+00 -1.782898e-01 (5 -> 13) > Excitation energies: 19 3.009903e-01 8.190428e+00 4.142595e-01 (5 -> 12) > Excitation energies: 20 3.025964e-01 8.234133e+00 4.004886e-01 (5 -> 13) > Excitation energies: 21 3.030874e-01 8.247495e+00 5.716154e-01 (5 -> 13) > Excitation energies: 22 3.391970e-01 9.230093e+00 5.650921e-01 (6 -> 11) > Excitation energies: 23 3.492974e-01 9.504943e+00 9.277702e-01 (6 -> 12) > Excitation energies: 24 3.623146e-01 9.859161e+00 8.841939e-02 (5 -> 10) > Excitation energies: 25 3.682891e-01 1.002174e+01 8.816883e-01 (6 -> 13) > Excitation energies: 26 4.117865e-01 1.120537e+01 6.117353e-01 (6 -> 11) > Excitation energies: 27 4.886518e-01 1.329700e+01 2.652807e-01 (4 -> 11) > Excitation energies: 28 5.310270e-01 1.445009e+01 1.724768e-01 (4 -> 12) > Excitation energies: 29 5.483104e-01 1.492040e+01 8.499975e-02 (4 -> 11) > Excitation energies: 30 5.494074e-01 1.495026e+01 4.540571e-02 (4 -> 11) > Excitation energies: 31 5.599053e-01 1.523592e+01 9.224381e-01 (4 -> 11) > Excitation energies: 32 5.870227e-01 1.597383e+01 9.215673e-01 (4 -> 12) > Excitation energies: 33 6.041003e-01 1.643854e+01 9.251364e-01 (4 -> 13) > Excitation energies: 34 6.962321e-01 1.894559e+01 7.340718e-01 (3 -> 11) > Excitation energies: 35 7.015947e-01 1.909152e+01 7.329375e-01 (2 -> 11) > Excitation energies: 36 7.543925e-01 2.052823e+01 7.946493e-01 (3 -> 12) > Excitation energies: 37 7.578463e-01 2.062221e+01 7.937667e-01 (2 -> 12) > Excitation energies: 38 7.713604e-01 2.098995e+01 -7.287578e-01 (3 -> 13) > Excitation energies: 39 7.769700e-01 2.114260e+01 7.274521e-01 (2 -> 13) > Excitation energies: 40 8.677384e-01 2.361255e+01 9.337980e-01 (1 -> 11) > Excitation energies: 41 8.914251e-01 2.425711e+01 9.437601e-01 (1 -> 12) > Excitation energies: 42 9.104229e-01 2.477406e+01 9.219123e-01 (1 -> 13) > Excitation energies: 43 9.794645e-01 2.665280e+01 9.749269e-01 (0 -> 7) > Excitation energies: 44 1.009394e+00 2.746722e+01 9.933860e-01 (0 -> 8) > Excitation energies: 45 1.011013e+00 2.751128e+01 9.940338e-01 (0 -> 9) > Excitation energies: 46 1.044997e+00 2.843604e+01 9.850225e-01 (0 -> 10) > Excitation energies: 47 1.382207e+00 3.761207e+01 9.850134e-01 (0 -> 11) > Excitation energies: 48 1.427453e+00 3.884329e+01 9.787201e-01 (0 -> 12) > Excitation energies: 49 1.445876e+00 3.934459e+01 9.771652e-01 (0 -> 13) < Total dipole moment: 0 -1.756247e-02 -3.270272e-02 -1.363573e-02 3.954543e-02 -4.463936e-02 -8.312204e-02 -3.465858e-02 1.005145e-01 < Total dipole moment: 1 -2.481910e-02 -8.193952e-02 -1.653058e-02 8.719710e-02 -6.308388e-02 -2.082695e-01 -4.201655e-02 2.216330e-01 < Total dipole moment: 2 -3.897313e-02 -3.848382e-02 -3.566963e-02 6.536231e-02 -9.905982e-02 -9.781612e-02 -9.066318e-02 1.661344e-01 < Total dipole moment: 3 -9.143994e-02 -5.150514e-02 -4.032905e-02 1.124299e-01 -2.324172e-01 -1.309130e-01 -1.025062e-01 2.857683e-01 < Total dipole moment: 4 1.043005e-01 8.521569e-02 2.357815e-02 1.367342e-01 2.651054e-01 2.165967e-01 5.992968e-02 3.475437e-01 < Total dipole moment: 5 6.136801e-02 4.044671e-02 9.203236e-03 7.407205e-02 1.559820e-01 1.028053e-01 2.339230e-02 1.882724e-01 < Total dipole moment: 6 1.579476e-02 2.971093e-02 5.732276e-03 3.413316e-02 4.014628e-02 7.551766e-02 1.456999e-02 8.675785e-02 < Total dipole moment: 7 -1.877718e-02 -1.127666e-01 -9.607304e-03 1.147222e-01 -4.772683e-02 -2.866241e-01 -2.441933e-02 2.915948e-01 < Total dipole moment: 8 -1.021154e-01 -6.574314e-02 -5.457577e-02 1.331474e-01 -2.595516e-01 -1.671024e-01 -1.387178e-01 3.384271e-01 < Total dipole moment: 9 1.872865e-02 -1.616807e-02 -4.880447e-03 2.521880e-02 4.760350e-02 -4.109516e-02 -1.240486e-02 6.409981e-02 < Total dipole moment: 10 -3.567218e-02 -3.174745e-02 -5.693828e-03 4.809183e-02 -9.066965e-02 -8.069398e-02 -1.447227e-02 1.222373e-01 < Total dipole moment: 11 -4.608258e-02 -1.014867e-01 -1.989905e-02 1.132216e-01 -1.171302e-01 -2.579535e-01 -5.057834e-02 2.877806e-01 < Total dipole moment: 12 -2.256161e-02 -8.379659e-02 -1.780586e-02 8.858862e-02 -5.734591e-02 -2.129897e-01 -4.525799e-02 2.251698e-01 < Total dipole moment: 13 1.788377e-02 -2.108934e-02 -2.122683e-03 2.773257e-02 4.545601e-02 -5.360377e-02 -5.395323e-03 7.048917e-02 < Total dipole moment: 14 4.509204e-02 1.927922e-02 8.383813e-03 4.975207e-02 1.146126e-01 4.900290e-02 2.130953e-02 1.264572e-01 < Total dipole moment: 15 4.702750e-02 8.175319e-03 7.118331e-03 4.826067e-02 1.195320e-01 2.077959e-02 1.809300e-02 1.226664e-01 < Total dipole moment: 16 -6.418639e-02 -5.469067e-02 -5.516997e-02 1.007705e-01 -1.631456e-01 -1.390098e-01 -1.402281e-01 2.561330e-01 < Total dipole moment: 17 -5.675696e-02 -1.853971e-01 -7.156132e-03 1.940223e-01 -1.442618e-01 -4.712326e-01 -1.818908e-02 4.931556e-01 < Total dipole moment: 18 9.646258e-02 1.124838e-01 2.131851e-02 1.497067e-01 2.451835e-01 2.859053e-01 5.418626e-02 3.805167e-01 < Total dipole moment: 19 3.092566e-02 -2.606535e-02 -1.070249e-02 4.183709e-02 7.860519e-02 -6.625153e-02 -2.720302e-02 1.063393e-01 < Total dipole moment: 20 -3.169170e-02 -2.757919e-02 -1.563037e-02 4.482504e-02 -8.055229e-02 -7.009932e-02 -3.972845e-02 1.139339e-01 < Total dipole moment: 21 -4.544101e-02 -5.112496e-02 -2.245302e-02 7.199156e-02 -1.154996e-01 -1.299467e-01 -5.706990e-02 1.829843e-01 < Total dipole moment: 22 -1.370129e-01 -6.868753e-02 -3.641791e-02 1.575334e-01 -3.482520e-01 -1.745863e-01 -9.256510e-02 4.004100e-01 < Total dipole moment: 23 -8.037588e-02 -3.578590e-02 -5.086798e-02 1.016291e-01 -2.042952e-01 -9.095871e-02 -1.292935e-01 2.583153e-01 < Total dipole moment: 24 -8.605657e-02 -5.952327e-02 -3.675041e-02 1.109024e-01 -2.187340e-01 -1.512931e-01 -9.341025e-02 2.818859e-01 < Total dipole moment: 25 -7.589704e-02 -1.366126e-01 -9.352272e-03 1.565594e-01 -1.929111e-01 -3.472347e-01 -2.377111e-02 3.979343e-01 < Total dipole moment: 26 -6.082474e-02 -6.729329e-02 -3.836304e-02 9.848735e-02 -1.546011e-01 -1.710425e-01 -9.750914e-02 2.503299e-01 < Total dipole moment: 27 -5.179928e-02 -1.444904e-01 -1.103225e-02 1.538908e-01 -1.316607e-01 -3.672582e-01 -2.804119e-02 3.911514e-01 < Total dipole moment: 28 3.548421e-02 6.724772e-02 2.429402e-02 7.982220e-02 9.019189e-02 1.709267e-01 6.174926e-02 2.028878e-01 < Total dipole moment: 29 3.967060e-02 5.526455e-02 5.261469e-03 6.823203e-02 1.008326e-01 1.404685e-01 1.337332e-02 1.734286e-01 < Total dipole moment: 30 8.141835e-03 1.909074e-02 -1.735468e-04 2.075515e-02 2.069449e-02 4.852384e-02 -4.411120e-04 5.275433e-02 < Total dipole moment: 31 -6.886189e-02 -3.267510e-02 -8.116677e-03 7.665183e-02 -1.750295e-01 -8.305183e-02 -2.063054e-02 1.948296e-01 < Total dipole moment: 32 -2.994064e-02 -5.479513e-03 -2.328298e-02 3.832185e-02 -7.610153e-02 -1.392754e-02 -5.917946e-02 9.740445e-02 < Total dipole moment: 33 -1.369097e-02 -2.123413e-02 -1.105333e-02 2.757729e-02 -3.479898e-02 -5.397178e-02 -2.809477e-02 7.009449e-02 < Total dipole moment: 34 -2.260702e-02 -1.300922e-02 -1.064289e-02 2.817070e-02 -5.746132e-02 -3.306616e-02 -2.705153e-02 7.160279e-02 < Total dipole moment: 35 -2.377035e-02 -1.591624e-02 -7.711328e-03 2.962804e-02 -6.041822e-02 -4.045506e-02 -1.960024e-02 7.530699e-02 < Total dipole moment: 36 -8.084799e-02 -6.336854e-02 -5.646654e-02 1.172196e-01 -2.054951e-01 -1.610668e-01 -1.435237e-01 2.979426e-01 < Total dipole moment: 37 -3.972223e-02 -5.101624e-02 -5.460464e-02 8.462966e-02 -1.009639e-01 -1.296704e-01 -1.387912e-01 2.151072e-01 < Total dipole moment: 38 -2.205876e-02 -1.948506e-01 7.184167e-04 1.960966e-01 -5.606778e-02 -4.952610e-01 1.826034e-03 4.984279e-01 < Total dipole moment: 39 1.356997e-01 1.283428e-01 2.846139e-02 1.889348e-01 3.449144e-01 3.262150e-01 7.234164e-02 4.802244e-01 < Total dipole moment: 40 6.055888e-02 -2.439874e-02 -6.975164e-03 6.566071e-02 1.539253e-01 -6.201542e-02 -1.772910e-02 1.668929e-01 < Total dipole moment: 41 -1.172409e-03 -3.531115e-02 -1.084302e-02 3.695704e-02 -2.979966e-03 -8.975201e-02 -2.756022e-02 9.393545e-02 < Total dipole moment: 42 -1.348026e-03 -2.704361e-02 -1.076649e-02 2.913917e-02 -3.426341e-03 -6.873801e-02 -2.736569e-02 7.406440e-02 < Total dipole moment: 43 -1.152645e-01 -8.562352e-02 -5.651433e-02 1.543086e-01 -2.929731e-01 -2.176333e-01 -1.436451e-01 3.922135e-01 < Total dipole moment: 44 -9.484123e-02 -7.692594e-02 -6.751944e-02 1.395397e-01 -2.410624e-01 -1.955263e-01 -1.716173e-01 3.546747e-01 < Total dipole moment: 45 -7.304335e-02 -2.178390e-01 -1.060895e-02 2.300037e-01 -1.856577e-01 -5.536915e-01 -2.696528e-02 5.846112e-01 < Total dipole moment: 46 8.245651e-02 9.978343e-02 1.685998e-02 1.305376e-01 2.095836e-01 2.536242e-01 4.285380e-02 3.317936e-01 < Total dipole moment: 47 -7.844070e-02 -6.845067e-02 -3.640787e-02 1.102904e-01 -1.993764e-01 -1.739843e-01 -9.253959e-02 2.803303e-01 < Total dipole moment: 48 7.874246e-03 -5.059963e-02 -1.872072e-02 5.452332e-02 2.001434e-02 -1.286115e-01 -4.758335e-02 1.385845e-01 < Total dipole moment: 49 -5.487432e-02 -5.067466e-02 -2.311265e-02 7.818764e-02 -1.394766e-01 -1.288022e-01 -5.874650e-02 1.987332e-01 > Total dipole moment: 0 6.569508e+00 -1.642166e-01 -1.821230e-02 6.571585e+00 1.669803e+01 -4.173971e-01 -4.629105e-02 1.670331e+01 > Total dipole moment: 1 6.569509e+00 -1.642166e-01 -1.821229e-02 6.571587e+00 1.669803e+01 -4.173971e-01 -4.629102e-02 1.670331e+01 > Total dipole moment: 2 6.570293e+00 -1.642197e-01 -1.820739e-02 6.572370e+00 1.670002e+01 -4.174050e-01 -4.627859e-02 1.670530e+01 > Total dipole moment: 3 6.570034e+00 -1.642295e-01 -1.821570e-02 6.572111e+00 1.669936e+01 -4.174297e-01 -4.629970e-02 1.670464e+01 > Total dipole moment: 4 7.501746e+00 -1.678247e-01 -1.234017e-02 7.503633e+00 1.906754e+01 -4.265680e-01 -3.136559e-02 1.907234e+01 > Total dipole moment: 5 7.671965e+00 -1.964467e-01 -2.742183e-02 7.674529e+00 1.950019e+01 -4.993179e-01 -6.969935e-02 1.950671e+01 > Total dipole moment: 6 7.668526e+00 -2.010473e-01 -2.056624e-02 7.671189e+00 1.949145e+01 -5.110114e-01 -5.227419e-02 1.949822e+01 > Total dipole moment: 7 6.570027e+00 -1.642368e-01 -1.821155e-02 6.572104e+00 1.669935e+01 -4.174485e-01 -4.628914e-02 1.670463e+01 > Total dipole moment: 8 6.579783e+00 -1.645711e-01 -1.817257e-02 6.581866e+00 1.672414e+01 -4.182981e-01 -4.619008e-02 1.672944e+01 > Total dipole moment: 9 6.565457e+00 -1.675041e-01 -1.846451e-02 6.567619e+00 1.668773e+01 -4.257532e-01 -4.693211e-02 1.669323e+01 > Total dipole moment: 10 6.571462e+00 -1.642767e-01 -1.822971e-02 6.573541e+00 1.670299e+01 -4.175498e-01 -4.633530e-02 1.670828e+01 > Total dipole moment: 11 6.571737e+00 -1.642849e-01 -1.821475e-02 6.573815e+00 1.670369e+01 -4.175707e-01 -4.629729e-02 1.670898e+01 > Total dipole moment: 12 6.541659e+00 -1.713674e-01 -1.938030e-02 6.543932e+00 1.662724e+01 -4.355725e-01 -4.925981e-02 1.663302e+01 > Total dipole moment: 13 6.478925e+00 -5.511621e-01 -4.223443e-02 6.502463e+00 1.646779e+01 -1.400915e+00 -1.073492e-01 1.652762e+01 > Total dipole moment: 14 6.569562e+00 -1.654648e-01 -1.829006e-02 6.571671e+00 1.669817e+01 -4.205697e-01 -4.648871e-02 1.670353e+01 > Total dipole moment: 15 6.571245e+00 -1.665667e-01 -1.851959e-02 6.573381e+00 1.670244e+01 -4.233704e-01 -4.707211e-02 1.670787e+01 > Total dipole moment: 16 6.609354e+00 -2.469722e-01 -1.643204e-02 6.613987e+00 1.679930e+01 -6.277408e-01 -4.176608e-02 1.681108e+01 > Total dipole moment: 17 6.695715e+00 -4.560941e-01 -1.202386e-02 6.711242e+00 1.701881e+01 -1.159276e+00 -3.056162e-02 1.705828e+01 > Total dipole moment: 18 6.574415e+00 -1.492467e-01 -1.811221e-02 6.576134e+00 1.671050e+01 -3.793474e-01 -4.603666e-02 1.671487e+01 > Total dipole moment: 19 6.605332e+00 -2.504760e-01 -1.640991e-02 6.610100e+00 1.678908e+01 -6.366467e-01 -4.170985e-02 1.680120e+01 > Total dipole moment: 20 6.533392e+00 -4.078058e-02 -2.021112e-02 6.533550e+00 1.660623e+01 -1.036539e-01 -5.137154e-02 1.660663e+01 > Total dipole moment: 21 6.448529e+00 1.009657e-01 -2.412617e-02 6.449365e+00 1.639053e+01 2.566294e-01 -6.132261e-02 1.639265e+01 > Total dipole moment: 22 6.367518e+00 -2.171300e-01 -2.846700e-02 6.371283e+00 1.618462e+01 -5.518896e-01 -7.235592e-02 1.619419e+01 > Total dipole moment: 23 6.323972e+00 -6.777691e-01 -1.106705e-02 6.360198e+00 1.607394e+01 -1.722718e+00 -2.812964e-02 1.616601e+01 > Total dipole moment: 24 6.564576e+00 -1.647284e-01 -1.855016e-02 6.566669e+00 1.668549e+01 -4.186978e-01 -4.714981e-02 1.669081e+01 > Total dipole moment: 25 6.230519e+00 7.763175e-01 -1.727381e-02 6.278721e+00 1.583640e+01 1.973203e+00 -4.390566e-02 1.595892e+01 > Total dipole moment: 26 6.105894e+00 -2.243784e-01 -3.610806e-02 6.110122e+00 1.551964e+01 -5.703131e-01 -9.177756e-02 1.553038e+01 > Total dipole moment: 27 6.482175e+00 -2.010208e-01 -2.075571e-02 6.485325e+00 1.647605e+01 -5.109440e-01 -5.275576e-02 1.648405e+01 > Total dipole moment: 28 6.504110e+00 -1.921225e-01 -1.891352e-02 6.506975e+00 1.653180e+01 -4.883268e-01 -4.807337e-02 1.653908e+01 > Total dipole moment: 29 6.560864e+00 -1.681013e-01 -1.844611e-02 6.563044e+00 1.667606e+01 -4.272709e-01 -4.688534e-02 1.668160e+01 > Total dipole moment: 30 6.564802e+00 -1.660579e-01 -1.834494e-02 6.566927e+00 1.668606e+01 -4.220773e-01 -4.662818e-02 1.669147e+01 > Total dipole moment: 31 5.536138e+00 -5.453505e-01 -4.422342e-02 5.563109e+00 1.407146e+01 -1.386143e+00 -1.124047e-01 1.414002e+01 > Total dipole moment: 32 5.870066e+00 -6.348142e-01 -9.630194e-03 5.904300e+00 1.492022e+01 -1.613537e+00 -2.447752e-02 1.500724e+01 > Total dipole moment: 33 5.711843e+00 7.578495e-01 -1.582008e-02 5.761921e+00 1.451806e+01 1.926262e+00 -4.021063e-02 1.464535e+01 > Total dipole moment: 34 5.216171e+00 -6.287756e-01 -4.702576e-02 5.254142e+00 1.325819e+01 -1.598188e+00 -1.195276e-01 1.335470e+01 > Total dipole moment: 35 5.223725e+00 -6.290963e-01 -4.678950e-02 5.261678e+00 1.327739e+01 -1.599004e+00 -1.189271e-01 1.337385e+01 > Total dipole moment: 36 5.608240e+00 -6.630162e-01 -7.441780e-03 5.647300e+00 1.425473e+01 -1.685219e+00 -1.891512e-02 1.435401e+01 > Total dipole moment: 37 5.615672e+00 -6.654151e-01 -6.416129e-03 5.654961e+00 1.427362e+01 -1.691317e+00 -1.630818e-02 1.437348e+01 > Total dipole moment: 38 5.464143e+00 8.621690e-01 -1.317845e-02 5.531760e+00 1.388847e+01 2.191416e+00 -3.349630e-02 1.406033e+01 > Total dipole moment: 39 5.472965e+00 8.624400e-01 -1.294803e-02 5.540515e+00 1.391089e+01 2.192104e+00 -3.291062e-02 1.408259e+01 > Total dipole moment: 40 5.921730e+00 -5.801977e-01 -4.402902e-02 5.950248e+00 1.505154e+01 -1.474716e+00 -1.119106e-01 1.512403e+01 > Total dipole moment: 41 6.227599e+00 -6.571798e-01 -7.734142e-03 6.262183e+00 1.582898e+01 -1.670385e+00 -1.965823e-02 1.591688e+01 > Total dipole moment: 42 6.093388e+00 7.474040e-01 -1.480270e-02 6.139072e+00 1.548785e+01 1.899712e+00 -3.762473e-02 1.560397e+01 > Total dipole moment: 43 7.142454e+00 -1.628370e-01 -9.407839e-03 7.144316e+00 1.815431e+01 -4.138905e-01 -2.391235e-02 1.815904e+01 > Total dipole moment: 44 7.303601e+00 -1.823612e-01 -2.439560e-02 7.305918e+00 1.856391e+01 -4.635159e-01 -6.200745e-02 1.856979e+01 > Total dipole moment: 45 7.305966e+00 -1.881059e-01 -1.586022e-02 7.308404e+00 1.856992e+01 -4.781175e-01 -4.031266e-02 1.857611e+01 > Total dipole moment: 46 5.171120e+00 -3.320642e-01 -6.092117e-02 5.182129e+00 1.314368e+01 -8.440232e-01 -1.548462e-01 1.317166e+01 > Total dipole moment: 47 5.570733e+00 -6.363987e-01 -4.717221e-02 5.607164e+00 1.415939e+01 -1.617565e+00 -1.198998e-01 1.425199e+01 > Total dipole moment: 48 5.961389e+00 -6.756337e-01 -7.249196e-03 5.999558e+00 1.515234e+01 -1.717290e+00 -1.842562e-02 1.524936e+01 > Total dipole moment: 49 5.819869e+00 8.493988e-01 -1.350086e-02 5.881542e+00 1.479263e+01 2.158957e+00 -3.431576e-02 1.494939e+01 < Electronic dipole moment: 0 1.012444e-02 -2.136713e-02 5.086683e-04 2.364989e-02 2.573377e-02 -5.430985e-02 1.292906e-03 6.011205e-02 < Electronic dipole moment: 1 2.867808e-03 -7.060394e-02 -2.386179e-03 7.070244e-02 7.289242e-03 -1.794574e-01 -6.065063e-03 1.797077e-01 < Electronic dipole moment: 2 -1.128621e-02 -2.714823e-02 -2.152523e-02 3.643817e-02 -2.868670e-02 -6.900394e-02 -5.471169e-02 9.261662e-02 < Electronic dipole moment: 3 -6.375303e-02 -4.016955e-02 -2.618465e-02 7.977266e-02 -1.620441e-01 -1.021008e-01 -6.655475e-02 2.027619e-01 < Electronic dipole moment: 4 1.319874e-01 9.655127e-02 3.772255e-02 1.678267e-01 3.354786e-01 2.454089e-01 9.588117e-02 4.265731e-01 < Electronic dipole moment: 5 8.905492e-02 5.178229e-02 2.334764e-02 1.056281e-01 2.263551e-01 1.316175e-01 5.934379e-02 2.684799e-01 < Electronic dipole moment: 6 4.348167e-02 4.104651e-02 1.987668e-02 6.301233e-02 1.105194e-01 1.043298e-01 5.052148e-02 1.601614e-01 < Electronic dipole moment: 7 8.909737e-03 -1.014310e-01 4.537098e-03 1.019226e-01 2.264630e-02 -2.578119e-01 1.153215e-02 2.590614e-01 < Electronic dipole moment: 8 -7.442852e-02 -5.440755e-02 -4.043137e-02 1.006702e-01 -1.891785e-01 -1.382902e-01 -1.027663e-01 2.558781e-01 < Electronic dipole moment: 9 4.641557e-02 -4.832491e-03 9.263954e-03 4.757708e-02 1.179766e-01 -1.228297e-02 2.354663e-02 1.209289e-01 < Electronic dipole moment: 10 -7.985263e-03 -2.041186e-02 8.450573e-03 2.349087e-02 -2.029652e-02 -5.188179e-02 2.147922e-02 5.970784e-02 < Electronic dipole moment: 11 -1.839566e-02 -9.015110e-02 -5.754646e-03 9.218859e-02 -4.675712e-02 -2.291413e-01 -1.462686e-02 2.343201e-01 < Electronic dipole moment: 12 5.125301e-03 -7.246100e-02 -3.661460e-03 7.273426e-02 1.302722e-02 -1.841775e-01 -9.306505e-03 1.848721e-01 < Electronic dipole moment: 13 4.557068e-02 -9.753758e-03 1.202172e-02 4.812842e-02 1.158291e-01 -2.479159e-02 3.055617e-02 1.223303e-01 < Electronic dipole moment: 14 7.277895e-02 3.061481e-02 2.252821e-02 8.210702e-02 1.849857e-01 7.781509e-02 5.726102e-02 2.086953e-01 < Electronic dipole moment: 15 7.471441e-02 1.951090e-02 2.126273e-02 8.009384e-02 1.899051e-01 4.959178e-02 5.404448e-02 2.035783e-01 < Electronic dipole moment: 16 -3.649947e-02 -4.335508e-02 -4.102557e-02 6.996408e-02 -9.277243e-02 -1.101976e-01 -1.042766e-01 1.778310e-01 < Electronic dipole moment: 17 -2.907005e-02 -1.740615e-01 6.988270e-03 1.766107e-01 -7.388871e-02 -4.424204e-01 1.776241e-02 4.488996e-01 < Electronic dipole moment: 18 1.241495e-01 1.238194e-01 3.546291e-02 1.788909e-01 3.155566e-01 3.147175e-01 9.013775e-02 4.546954e-01 < Electronic dipole moment: 19 5.861257e-02 -1.472977e-02 3.441911e-03 6.053302e-02 1.489783e-01 -3.743935e-02 8.748466e-03 1.538596e-01 < Electronic dipole moment: 20 -4.004792e-03 -1.624361e-02 -1.485971e-03 1.679587e-02 -1.017917e-02 -4.128713e-02 -3.776962e-03 4.269085e-02 < Electronic dipole moment: 21 -1.775410e-02 -3.978938e-02 -8.308619e-03 4.435578e-02 -4.512643e-02 -1.011345e-01 -2.111841e-02 1.127412e-01 < Electronic dipole moment: 22 -1.093260e-01 -5.735195e-02 -2.227350e-02 1.254493e-01 -2.778789e-01 -1.457741e-01 -5.661361e-02 3.188603e-01 < Electronic dipole moment: 23 -5.268897e-02 -2.445032e-02 -3.672358e-02 6.872094e-02 -1.339220e-01 -6.214652e-02 -9.334205e-02 1.746712e-01 < Electronic dipole moment: 24 -5.836966e-02 -4.818768e-02 -2.260601e-02 7.899432e-02 -1.483609e-01 -1.224809e-01 -5.745876e-02 2.007836e-01 < Electronic dipole moment: 25 -4.821013e-02 -1.252770e-01 4.792130e-03 1.343187e-01 -1.225379e-01 -3.184225e-01 1.218038e-02 3.414042e-01 < Electronic dipole moment: 26 -3.313782e-02 -5.595771e-02 -2.421864e-02 6.939685e-02 -8.422796e-02 -1.422303e-01 -6.155765e-02 1.763892e-01 < Electronic dipole moment: 27 -2.411237e-02 -1.331549e-01 3.112150e-03 1.353562e-01 -6.128755e-02 -3.384460e-01 7.910297e-03 3.440413e-01 < Electronic dipole moment: 28 6.317113e-02 7.858330e-02 3.843842e-02 1.079048e-01 1.605650e-01 1.997389e-01 9.770075e-02 2.742666e-01 < Electronic dipole moment: 29 6.735751e-02 6.660013e-02 1.940587e-02 9.669126e-02 1.712058e-01 1.692807e-01 4.932481e-02 2.457647e-01 < Electronic dipole moment: 30 3.582875e-02 3.042633e-02 1.397085e-02 4.903718e-02 9.106761e-02 7.733602e-02 3.551038e-02 1.246401e-01 < Electronic dipole moment: 31 -4.117498e-02 -2.133951e-02 6.027724e-03 4.676631e-02 -1.046564e-01 -5.423965e-02 1.532095e-02 1.188681e-01 < Electronic dipole moment: 32 -2.253725e-03 5.856071e-03 -9.138584e-03 1.108542e-02 -5.728399e-03 1.488465e-02 -2.322797e-02 2.817634e-02 < Electronic dipole moment: 33 1.399594e-02 -9.898542e-03 3.091072e-03 1.741902e-02 3.557415e-02 -2.515959e-02 7.856722e-03 4.427475e-02 < Electronic dipole moment: 34 5.079894e-03 -1.673641e-03 3.501514e-03 6.392730e-03 1.291181e-02 -4.253971e-03 8.899962e-03 1.624870e-02 < Electronic dipole moment: 35 3.916561e-03 -4.580658e-03 6.433073e-03 8.815118e-03 9.954906e-03 -1.164287e-02 1.635124e-02 2.240580e-02 < Electronic dipole moment: 36 -5.316108e-02 -5.203296e-02 -4.232214e-02 8.558442e-02 -1.351220e-01 -1.322546e-01 -1.075722e-01 2.175339e-01 < Electronic dipole moment: 37 -1.203532e-02 -3.968066e-02 -4.046023e-02 5.793474e-02 -3.059074e-02 -1.008582e-01 -1.028397e-01 1.472555e-01 < Electronic dipole moment: 38 5.628154e-03 -1.835151e-01 1.486282e-02 1.842019e-01 1.430534e-02 -4.664488e-01 3.777752e-02 4.681947e-01 < Electronic dipole moment: 39 1.633867e-01 1.396784e-01 4.260579e-02 2.191358e-01 4.152875e-01 3.550272e-01 1.082931e-01 5.569879e-01 < Electronic dipole moment: 40 8.824579e-02 -1.306315e-02 7.169237e-03 8.949505e-02 2.242985e-01 -3.320323e-02 1.822239e-02 2.274738e-01 < Electronic dipole moment: 41 2.651450e-02 -2.397557e-02 3.301377e-03 3.589911e-02 6.739316e-02 -6.093982e-02 8.391265e-03 9.124644e-02 < Electronic dipole moment: 42 2.633889e-02 -1.570803e-02 3.377912e-03 3.085270e-02 6.694679e-02 -3.992583e-02 8.585799e-03 7.841977e-02 < Electronic dipole moment: 43 -8.757755e-02 -7.428794e-02 -4.236993e-02 1.224081e-01 -2.226000e-01 -1.888211e-01 -1.076936e-01 3.111303e-01 < Electronic dipole moment: 44 -6.715432e-02 -6.559036e-02 -5.337504e-02 1.079847e-01 -1.706893e-01 -1.667141e-01 -1.356659e-01 2.744698e-01 < Electronic dipole moment: 45 -4.535644e-02 -2.065034e-01 3.535446e-03 2.114553e-01 -1.152846e-01 -5.248793e-01 8.986210e-03 5.374659e-01 < Electronic dipole moment: 46 1.101434e-01 1.111190e-01 3.100438e-02 1.595001e-01 2.799567e-01 2.824364e-01 7.880529e-02 4.054089e-01 < Electronic dipole moment: 47 -5.075378e-02 -5.711509e-02 -2.226347e-02 7.958481e-02 -1.290033e-01 -1.451721e-01 -5.658810e-02 2.022844e-01 < Electronic dipole moment: 48 3.556116e-02 -3.926405e-02 -4.576324e-03 5.317146e-02 9.038747e-02 -9.979927e-02 -1.163186e-02 1.351484e-01 < Electronic dipole moment: 49 -2.718740e-02 -3.933908e-02 -8.968246e-03 4.865334e-02 -6.910350e-02 -9.998999e-02 -2.279501e-02 1.236645e-01 > Electronic dipole moment: 0 6.597195e+00 -1.528810e-01 -4.067894e-03 6.598967e+00 1.676840e+01 -3.885849e-01 -1.033956e-02 1.677291e+01 > Electronic dipole moment: 1 6.597196e+00 -1.528811e-01 -4.067885e-03 6.598969e+00 1.676840e+01 -3.885850e-01 -1.033953e-02 1.677291e+01 > Electronic dipole moment: 2 6.597980e+00 -1.528841e-01 -4.062993e-03 6.599752e+00 1.677040e+01 -3.885928e-01 -1.032710e-02 1.677490e+01 > Electronic dipole moment: 3 6.597721e+00 -1.528939e-01 -4.071300e-03 6.599493e+00 1.676974e+01 -3.886176e-01 -1.034821e-02 1.677424e+01 > Electronic dipole moment: 4 7.529433e+00 -1.564891e-01 1.804232e-03 7.531059e+00 1.913791e+01 -3.977558e-01 4.585901e-03 1.914205e+01 > Electronic dipole moment: 5 7.699652e+00 -1.851111e-01 -1.327743e-02 7.701888e+00 1.957057e+01 -4.705057e-01 -3.374786e-02 1.957625e+01 > Electronic dipole moment: 6 7.696213e+00 -1.897117e-01 -6.421843e-03 7.698553e+00 1.956183e+01 -4.821992e-01 -1.632270e-02 1.956777e+01 > Electronic dipole moment: 7 6.597714e+00 -1.529012e-01 -4.067145e-03 6.599486e+00 1.676972e+01 -3.886363e-01 -1.033765e-02 1.677422e+01 > Electronic dipole moment: 8 6.607470e+00 -1.532355e-01 -4.028171e-03 6.609248e+00 1.679452e+01 -3.894859e-01 -1.023859e-02 1.679904e+01 > Electronic dipole moment: 9 6.593144e+00 -1.561686e-01 -4.320109e-03 6.594995e+00 1.675810e+01 -3.969410e-01 -1.098063e-02 1.676281e+01 > Electronic dipole moment: 10 6.599149e+00 -1.529411e-01 -4.085305e-03 6.600922e+00 1.677337e+01 -3.887376e-01 -1.038381e-02 1.677787e+01 > Electronic dipole moment: 11 6.599424e+00 -1.529493e-01 -4.070351e-03 6.601197e+00 1.677407e+01 -3.887585e-01 -1.034580e-02 1.677857e+01 > Electronic dipole moment: 12 6.569346e+00 -1.600318e-01 -5.235894e-03 6.571297e+00 1.669762e+01 -4.067603e-01 -1.330832e-02 1.670257e+01 > Electronic dipole moment: 13 6.506611e+00 -5.398265e-01 -2.809003e-02 6.529027e+00 1.653816e+01 -1.372102e+00 -7.139774e-02 1.659513e+01 > Electronic dipole moment: 14 6.597249e+00 -1.541292e-01 -4.145661e-03 6.599051e+00 1.676854e+01 -3.917575e-01 -1.053722e-02 1.677312e+01 > Electronic dipole moment: 15 6.598932e+00 -1.552311e-01 -4.375187e-03 6.600759e+00 1.677281e+01 -3.945583e-01 -1.112062e-02 1.677746e+01 > Electronic dipole moment: 16 6.637040e+00 -2.356366e-01 -2.287636e-03 6.641222e+00 1.686968e+01 -5.989286e-01 -5.814592e-03 1.688031e+01 > Electronic dipole moment: 17 6.723402e+00 -4.447586e-01 2.120538e-03 6.738097e+00 1.708919e+01 -1.130464e+00 5.389870e-03 1.712654e+01 > Electronic dipole moment: 18 6.602102e+00 -1.379111e-01 -3.967812e-03 6.603543e+00 1.678087e+01 -3.505352e-01 -1.008517e-02 1.678454e+01 > Electronic dipole moment: 19 6.633019e+00 -2.391405e-01 -2.265512e-03 6.637329e+00 1.685946e+01 -6.078345e-01 -5.758359e-03 1.687041e+01 > Electronic dipole moment: 20 6.561079e+00 -2.944500e-02 -6.066715e-03 6.561148e+00 1.667660e+01 -7.484174e-02 -1.542005e-02 1.667678e+01 > Electronic dipole moment: 21 6.476216e+00 1.123013e-01 -9.981766e-03 6.477198e+00 1.646090e+01 2.854416e-01 -2.537112e-02 1.646340e+01 > Electronic dipole moment: 22 6.395205e+00 -2.057944e-01 -1.432260e-02 6.398532e+00 1.625499e+01 -5.230774e-01 -3.640443e-02 1.626345e+01 > Electronic dipole moment: 23 6.351659e+00 -6.664336e-01 3.077350e-03 6.386526e+00 1.614431e+01 -1.693905e+00 7.821844e-03 1.623293e+01 > Electronic dipole moment: 24 6.592263e+00 -1.533928e-01 -4.405759e-03 6.594049e+00 1.675587e+01 -3.898857e-01 -1.119833e-02 1.676040e+01 > Electronic dipole moment: 25 6.258206e+00 7.876530e-01 -3.129410e-03 6.307579e+00 1.590678e+01 2.002015e+00 -7.954168e-03 1.603227e+01 > Electronic dipole moment: 26 6.133581e+00 -2.130428e-01 -2.196366e-02 6.137319e+00 1.559001e+01 -5.415009e-01 -5.582608e-02 1.559951e+01 > Electronic dipole moment: 27 6.509862e+00 -1.896852e-01 -6.611308e-03 6.512629e+00 1.654642e+01 -4.821318e-01 -1.680427e-02 1.655345e+01 > Electronic dipole moment: 28 6.531797e+00 -1.807869e-01 -4.769116e-03 6.534300e+00 1.660218e+01 -4.595146e-01 -1.212189e-02 1.660854e+01 > Electronic dipole moment: 29 6.588551e+00 -1.567657e-01 -4.301708e-03 6.590417e+00 1.674643e+01 -3.984587e-01 -1.093385e-02 1.675117e+01 > Electronic dipole moment: 30 6.592489e+00 -1.547224e-01 -4.200535e-03 6.594305e+00 1.675644e+01 -3.932651e-01 -1.067670e-02 1.676106e+01 > Electronic dipole moment: 31 5.563825e+00 -5.340149e-01 -3.007902e-02 5.589474e+00 1.414183e+01 -1.357331e+00 -7.645326e-02 1.420703e+01 > Electronic dipole moment: 32 5.897753e+00 -6.234786e-01 4.514207e-03 5.930618e+00 1.499060e+01 -1.584725e+00 1.147397e-02 1.507413e+01 > Electronic dipole moment: 33 5.739530e+00 7.691851e-01 -1.675676e-03 5.790842e+00 1.458843e+01 1.955074e+00 -4.259143e-03 1.471886e+01 > Electronic dipole moment: 34 5.243858e+00 -6.174400e-01 -3.288135e-02 5.280186e+00 1.332856e+01 -1.569376e+00 -8.357608e-02 1.342090e+01 > Electronic dipole moment: 35 5.251412e+00 -6.177607e-01 -3.264510e-02 5.287724e+00 1.334776e+01 -1.570191e+00 -8.297558e-02 1.344006e+01 > Electronic dipole moment: 36 5.635927e+00 -6.516806e-01 6.702621e-03 5.673482e+00 1.432510e+01 -1.656407e+00 1.703637e-02 1.442056e+01 > Electronic dipole moment: 37 5.643359e+00 -6.540795e-01 7.728273e-03 5.681142e+00 1.434399e+01 -1.662505e+00 1.964331e-02 1.444003e+01 > Electronic dipole moment: 38 5.491830e+00 8.735046e-01 9.659464e-04 5.560864e+00 1.395884e+01 2.220228e+00 2.455191e-03 1.413431e+01 > Electronic dipole moment: 39 5.500651e+00 8.737756e-01 1.196368e-03 5.569619e+00 1.398126e+01 2.220917e+00 3.040866e-03 1.415656e+01 > Electronic dipole moment: 40 5.949417e+00 -5.688621e-01 -2.988462e-02 5.976626e+00 1.512191e+01 -1.445904e+00 -7.595915e-02 1.519107e+01 > Electronic dipole moment: 41 6.255286e+00 -6.458442e-01 6.410259e-03 6.288541e+00 1.589935e+01 -1.641573e+00 1.629326e-02 1.598388e+01 > Electronic dipole moment: 42 6.121075e+00 7.587396e-01 -6.583038e-04 6.167921e+00 1.555822e+01 1.928524e+00 -1.673242e-03 1.567729e+01 > Electronic dipole moment: 43 7.170141e+00 -1.515015e-01 4.736562e-03 7.171743e+00 1.822468e+01 -3.850784e-01 1.203914e-02 1.822876e+01 > Electronic dipole moment: 44 7.331288e+00 -1.710256e-01 -1.025120e-02 7.333290e+00 1.863428e+01 -4.347037e-01 -2.605596e-02 1.863937e+01 > Electronic dipole moment: 45 7.333653e+00 -1.767703e-01 -1.715818e-03 7.335783e+00 1.864029e+01 -4.493053e-01 -4.361176e-03 1.864570e+01 > Electronic dipole moment: 46 5.198807e+00 -3.207286e-01 -4.677677e-02 5.208901e+00 1.321405e+01 -8.152110e-01 -1.188947e-01 1.323971e+01 > Electronic dipole moment: 47 5.598420e+00 -6.250632e-01 -3.302781e-02 5.633303e+00 1.422977e+01 -1.588752e+00 -8.394833e-02 1.431843e+01 > Electronic dipole moment: 48 5.989076e+00 -6.642981e-01 6.895205e-03 6.025809e+00 1.522272e+01 -1.688478e+00 1.752587e-02 1.531608e+01 > Electronic dipole moment: 49 5.847555e+00 8.607344e-01 6.435458e-04 5.910564e+00 1.486301e+01 2.187769e+00 1.635730e-03 1.502316e+01 < Transition dipole moment: 0 -> 1 -1.118444e-01 -1.561784e-01 -2.573410e-02 1.938121e-01 -2.842803e-01 -3.969660e-01 -6.540957e-02 4.926212e-01 < Transition dipole moment: 0 -> 2 3.500864e-02 6.457831e-02 1.359872e+00 1.361854e+00 8.898311e-02 1.641417e-01 3.456449e+00 3.461489e+00 < Transition dipole moment: 0 -> 3 1.620835e-01 1.345262e+00 -7.365429e-02 1.356992e+00 4.119752e-01 3.419316e+00 -1.872106e-01 3.449129e+00 < Transition dipole moment: 0 -> 4 -1.749022e-03 -9.050795e-02 -1.317183e-01 1.598263e-01 -4.445571e-03 -2.300483e-01 -3.347945e-01 4.062380e-01 < Transition dipole moment: 0 -> 5 -2.060249e-02 -1.358927e-02 -1.975793e-02 3.161497e-02 -5.236631e-02 -3.454047e-02 -5.021965e-02 8.035726e-02 < Transition dipole moment: 0 -> 6 -2.355488e-03 2.308803e-03 1.808612e-02 1.838441e-02 -5.987055e-03 5.868393e-03 4.597035e-02 4.672853e-02 < Transition dipole moment: 0 -> 7 -6.284093e-02 -5.323691e-03 1.589540e-01 1.710079e-01 -1.597258e-01 -1.353148e-02 4.040208e-01 4.346587e-01 < Transition dipole moment: 0 -> 8 -1.548297e+00 2.493868e-01 5.129108e-02 1.569092e+00 -3.935380e+00 6.338781e-01 1.303689e-01 3.988235e+00 < Transition dipole moment: 0 -> 9 5.792669e-02 2.826650e-02 6.839943e-01 6.870245e-01 1.472350e-01 7.184628e-02 1.738540e+00 1.746243e+00 < Transition dipole moment: 0 -> 10 -1.559158e-01 -6.352135e-01 2.343820e-02 6.544886e-01 -3.962984e-01 -1.614552e+00 5.957398e-02 1.663544e+00 < Transition dipole moment: 0 -> 11 4.371942e-02 1.174372e-01 -2.539840e-02 1.278592e-01 1.111237e-01 2.984957e-01 -6.455631e-02 3.249856e-01 < Transition dipole moment: 0 -> 12 -1.835135e-02 -1.988203e-02 -2.396885e-01 2.412108e-01 -4.664449e-02 -5.053510e-02 -6.092276e-01 6.130969e-01 < Transition dipole moment: 0 -> 13 1.226145e-03 3.436391e-03 -3.688926e-02 3.706926e-02 3.116549e-03 8.734437e-03 -9.376317e-02 9.422067e-02 < Transition dipole moment: 0 -> 14 -4.024922e-03 7.641114e-03 -4.159243e-03 9.585715e-03 -1.023033e-02 1.942178e-02 -1.057174e-02 2.436446e-02 < Transition dipole moment: 0 -> 15 -2.384050e-03 -1.768759e-03 2.179608e-03 3.682783e-03 -6.059652e-03 -4.495739e-03 5.540011e-03 9.360704e-03 < Transition dipole moment: 0 -> 16 7.450206e-03 -3.664228e-02 -6.123607e-01 6.135013e-01 1.893654e-02 -9.313540e-02 -1.556466e+00 1.559365e+00 < Transition dipole moment: 0 -> 17 -4.651214e-03 -6.666583e-01 4.862223e-02 6.684452e-01 -1.182221e-02 -1.694477e+00 1.235854e-01 1.699019e+00 < Transition dipole moment: 0 -> 18 4.208700e-03 6.234557e-02 1.747129e-02 6.488397e-02 1.069745e-02 1.584667e-01 4.440761e-02 1.649186e-01 < Transition dipole moment: 0 -> 19 -2.322641e-03 -2.435729e-02 -2.689451e-02 3.635913e-02 -5.903567e-03 -6.191006e-02 -6.835903e-02 9.241572e-02 < Transition dipole moment: 0 -> 20 -1.309714e-02 1.722918e-02 -1.333568e-02 2.542086e-02 -3.328961e-02 4.379221e-02 -3.389593e-02 6.461339e-02 < Transition dipole moment: 0 -> 21 4.028466e-01 6.174913e-02 1.869918e-02 4.079804e-01 1.023934e+00 1.569507e-01 4.752858e-02 1.036983e+00 < Transition dipole moment: 0 -> 22 -8.601329e-03 -2.077280e-03 -4.300465e-03 9.838290e-03 -2.186240e-02 -5.279921e-03 -1.093069e-02 2.500644e-02 < Transition dipole moment: 0 -> 23 1.363854e-02 -1.117716e-03 2.597930e-04 1.368673e-02 3.466572e-02 -2.840951e-03 6.603281e-04 3.478820e-02 < Transition dipole moment: 0 -> 24 -2.478471e-03 5.419958e-03 1.717469e-02 1.817935e-02 -6.299647e-03 1.377616e-02 4.365371e-02 4.620730e-02 < Transition dipole moment: 0 -> 25 -1.105736e-03 1.531997e-02 -3.839056e-02 4.134923e-02 -2.810501e-03 3.893948e-02 -9.757908e-02 1.050993e-01 < Transition dipole moment: 0 -> 26 -1.993180e-03 6.246820e-04 2.615843e-03 3.347481e-03 -5.066159e-03 1.587784e-03 6.648811e-03 8.508449e-03 < Transition dipole moment: 0 -> 27 3.354249e-03 4.601006e-02 -1.493655e-01 1.563273e-01 8.525652e-03 1.169459e-01 -3.796494e-01 3.973445e-01 < Transition dipole moment: 0 -> 28 -1.924436e-02 8.941509e-02 7.431029e-01 7.487105e-01 -4.891429e-02 2.272705e-01 1.888780e+00 1.903033e+00 < Transition dipole moment: 0 -> 29 -9.485346e-02 6.244805e-01 -8.089179e-02 6.368019e-01 -2.410935e-01 1.587272e+00 -2.056065e-01 1.618589e+00 < Transition dipole moment: 0 -> 30 1.234456e-01 3.129465e-01 1.489131e-02 3.367433e-01 3.137674e-01 7.954308e-01 3.784994e-02 8.559163e-01 < Transition dipole moment: 0 -> 31 4.299735e-02 1.243232e-01 6.373826e-02 1.461766e-01 1.092884e-01 3.159982e-01 1.620065e-01 3.715440e-01 < Transition dipole moment: 0 -> 32 1.073663e-02 -3.119279e-03 1.969313e-02 2.264563e-02 2.728979e-02 -7.928418e-03 5.005496e-02 5.755946e-02 < Transition dipole moment: 0 -> 33 -5.049212e-03 -4.498664e-02 1.043535e-01 1.137495e-01 -1.283382e-02 -1.143447e-01 2.652403e-01 2.891225e-01 < Transition dipole moment: 0 -> 34 3.305217e-02 3.172199e-01 -1.388295e-01 3.478427e-01 8.401024e-02 8.062927e-01 -3.528695e-01 8.841281e-01 < Transition dipole moment: 0 -> 35 -1.494908e-02 -1.471995e-01 -2.666062e-01 3.049099e-01 -3.799678e-02 -3.741440e-01 -6.776454e-01 7.750037e-01 < Transition dipole moment: 0 -> 36 3.954567e-02 4.870303e-04 1.030319e-03 3.956209e-02 1.005151e-01 1.237908e-03 2.618810e-03 1.005568e-01 < Transition dipole moment: 0 -> 37 2.760136e-02 4.405296e-04 5.786873e-03 2.820491e-02 7.015567e-02 1.119715e-03 1.470877e-02 7.168974e-02 < Transition dipole moment: 0 -> 38 5.694093e-02 1.267048e-03 6.591126e-04 5.695884e-02 1.447294e-01 3.220516e-03 1.675298e-03 1.447750e-01 < Transition dipole moment: 0 -> 39 1.083132e+00 -2.032955e-02 -2.610359e-03 1.083326e+00 2.753049e+00 -5.167256e-02 -6.634871e-03 2.753542e+00 < Transition dipole moment: 0 -> 40 2.792473e-02 3.658863e-04 7.821329e-03 2.900169e-02 7.097761e-02 9.299904e-04 1.987984e-02 7.371495e-02 < Transition dipole moment: 0 -> 41 1.032320e-03 4.708500e-03 2.592559e-03 5.473300e-03 2.623897e-03 1.196782e-02 6.589628e-03 1.391174e-02 < Transition dipole moment: 0 -> 42 8.032183e-02 -5.645468e-03 3.350375e-04 8.052068e-02 2.041578e-01 -1.434935e-02 8.515807e-04 2.046632e-01 < Transition dipole moment: 0 -> 43 1.040201e+00 -1.199663e-02 2.954886e-03 1.040274e+00 2.643928e+00 -3.049241e-02 7.510573e-03 2.644114e+00 < Transition dipole moment: 0 -> 44 -3.749651e-02 -1.814612e-02 -2.385025e-01 2.421130e-01 -9.530663e-02 -4.612285e-02 -6.062130e-01 6.153901e-01 < Transition dipole moment: 0 -> 45 -1.547467e-01 -2.241018e-01 1.376219e-02 2.726858e-01 -3.933270e-01 -5.696100e-01 3.498001e-02 6.930983e-01 < Transition dipole moment: 0 -> 46 3.804169e-02 4.191453e-03 4.178408e-03 3.849932e-02 9.669236e-02 1.065361e-02 1.062046e-02 9.785553e-02 < Transition dipole moment: 0 -> 47 -7.926593e-01 3.568011e-02 4.913767e-03 7.934771e-01 -2.014739e+00 9.068981e-02 1.248955e-02 2.016818e+00 < Transition dipole moment: 0 -> 48 2.401292e-03 -4.424909e-03 -6.948841e-03 8.580933e-03 6.103476e-03 -1.124700e-02 -1.766220e-02 2.181056e-02 < Transition dipole moment: 0 -> 49 -1.126068e-03 5.031786e-03 -3.464105e-03 6.211837e-03 -2.862181e-03 1.278953e-02 -8.804879e-03 1.578892e-02 > Transition dipole moment: 0 -> 1 -1.439809e-03 1.999898e-05 -3.105492e-06 1.439951e-03 -3.659630e-03 5.083233e-05 -7.893375e-06 3.659991e-03 > Transition dipole moment: 0 -> 2 -3.333316e-02 4.193204e-04 -3.371033e-04 3.333750e-02 -8.472446e-02 1.065806e-03 -8.568314e-04 8.473550e-02 > Transition dipole moment: 0 -> 3 -1.078189e-02 -7.811557e-05 -3.193556e-03 1.124517e-02 -2.740482e-02 -1.985500e-04 -8.117212e-03 2.858239e-02 > Transition dipole moment: 0 -> 4 -1.152947e+00 1.628560e-02 -6.981784e-03 1.153083e+00 -2.930500e+00 4.139388e-02 -1.774593e-02 2.930846e+00 > Transition dipole moment: 0 -> 5 6.363880e-02 -8.148394e-02 -1.501098e-01 1.822704e-01 1.617537e-01 -2.071116e-01 -3.815412e-01 4.632852e-01 > Transition dipole moment: 0 -> 6 6.578582e-02 -1.568865e-01 7.157440e-02 1.845645e-01 1.672109e-01 -3.987659e-01 1.819240e-01 4.691163e-01 > Transition dipole moment: 0 -> 7 -2.956963e-02 6.307540e-04 -1.699088e-03 2.962512e-02 -7.515853e-02 1.603217e-03 -4.318652e-03 7.529957e-02 > Transition dipole moment: 0 -> 8 -1.296246e-01 2.521708e-04 6.504970e-04 1.296265e-01 -3.294730e-01 6.409544e-04 1.653399e-03 3.294777e-01 > Transition dipole moment: 0 -> 9 6.505510e-02 -1.206462e-04 -9.157868e-04 6.506165e-02 1.653536e-01 -3.066521e-04 -2.327698e-03 1.653703e-01 > Transition dipole moment: 0 -> 10 1.338964e-03 -1.439350e-03 -8.392913e-03 8.620066e-03 3.403307e-03 -3.658463e-03 -2.133266e-02 2.191003e-02 > Transition dipole moment: 0 -> 11 6.074786e-03 -6.116503e-03 2.191311e-03 8.894745e-03 1.544057e-02 -1.554660e-02 5.569759e-03 2.260819e-02 > Transition dipole moment: 0 -> 12 -1.130138e-03 -2.474187e-03 -3.733531e-02 3.743427e-02 -2.872524e-03 -6.288757e-03 -9.489692e-02 9.514844e-02 > Transition dipole moment: 0 -> 13 1.558012e-01 6.442948e-01 -2.876171e-02 6.634885e-01 3.960073e-01 1.637634e+00 -7.310498e-02 1.686420e+00 > Transition dipole moment: 0 -> 14 2.832263e-03 4.173370e-02 -7.684684e-03 4.252972e-02 7.198895e-03 1.060765e-01 -1.953252e-02 1.080998e-01 > Transition dipole moment: 0 -> 15 -1.006747e-02 9.920846e-02 -1.325919e-03 9.972678e-02 -2.558897e-02 2.521628e-01 -3.370152e-03 2.534803e-01 > Transition dipole moment: 0 -> 16 2.929000e-02 -2.450142e-02 1.185030e-01 1.245038e-01 7.444777e-02 -6.227640e-02 3.012047e-01 3.164570e-01 > Transition dipole moment: 0 -> 17 -4.107450e-02 1.438108e-02 2.209773e-01 2.252219e-01 -1.044010e-01 3.655306e-02 5.616684e-01 5.724571e-01 > Transition dipole moment: 0 -> 18 6.554184e-02 -5.910528e-02 4.235363e-02 9.789279e-02 1.665908e-01 -1.502307e-01 1.076522e-01 2.488187e-01 > Transition dipole moment: 0 -> 19 3.422265e-02 -4.024394e-02 1.092497e-01 1.213518e-01 8.698532e-02 -1.022899e-01 2.776850e-01 3.084455e-01 > Transition dipole moment: 0 -> 20 -1.153629e-01 1.411392e-01 3.966141e-02 1.865527e-01 -2.932234e-01 3.587402e-01 1.008093e-01 4.741697e-01 > Transition dipole moment: 0 -> 21 -1.728221e-01 2.349992e-01 5.079480e-03 2.917498e-01 -4.392701e-01 5.973086e-01 1.291075e-02 7.415541e-01 > Transition dipole moment: 0 -> 22 3.938412e-01 -6.419467e-02 -6.847755e-03 3.990974e-01 1.001045e+00 -1.631666e-01 -1.740526e-02 1.014405e+00 > Transition dipole moment: 0 -> 23 -9.025817e-03 2.720293e-05 1.468038e-01 1.470810e-01 -2.294134e-02 6.914298e-05 3.731382e-01 3.738428e-01 > Transition dipole moment: 0 -> 24 1.533849e-02 -1.199535e-03 -2.080836e-02 2.587849e-02 3.898655e-02 -3.048913e-03 -5.288959e-02 6.577656e-02 > Transition dipole moment: 0 -> 25 4.836417e-02 -7.802063e-02 -6.971113e-03 9.205927e-02 1.229295e-01 -1.983087e-01 -1.771880e-02 2.339914e-01 > Transition dipole moment: 0 -> 26 2.330147e-01 -1.046934e-01 -7.961779e-03 2.555777e-01 5.922644e-01 -2.661042e-01 -2.023683e-02 6.496138e-01 > Transition dipole moment: 0 -> 27 7.492792e-02 1.657779e-02 1.294554e-03 7.675084e-02 1.904478e-01 4.213656e-02 3.290430e-03 1.950812e-01 > Transition dipole moment: 0 -> 28 3.399426e-03 -3.129108e-03 -8.595582e-02 8.607991e-02 8.640480e-03 -7.953401e-03 -2.184780e-01 2.187934e-01 > Transition dipole moment: 0 -> 29 2.114930e-02 3.305312e-03 7.285439e-03 2.261185e-02 5.375617e-02 8.401266e-03 1.851774e-02 5.747359e-02 > Transition dipole moment: 0 -> 30 1.292314e-02 -4.585300e-04 -1.662054e-02 2.105849e-02 3.284734e-02 -1.165467e-03 -4.224520e-02 5.352535e-02 > Transition dipole moment: 0 -> 31 2.988735e-01 -7.171521e-03 4.758208e-03 2.989974e-01 7.596608e-01 -1.822819e-02 1.209416e-02 7.599757e-01 > Transition dipole moment: 0 -> 32 -5.627068e-03 -2.643791e-04 8.265145e-02 8.284320e-02 -1.430258e-02 -6.719848e-04 2.100791e-01 2.105664e-01 > Transition dipole moment: 0 -> 33 8.894100e-02 -6.707057e-02 -1.685308e-03 1.114083e-01 2.260655e-01 -1.704764e-01 -4.283625e-03 2.831716e-01 > Transition dipole moment: 0 -> 34 -8.096249e-05 4.761609e-03 -1.220202e-01 1.221131e-01 -2.057862e-04 1.210281e-02 -3.101444e-01 3.103805e-01 > Transition dipole moment: 0 -> 35 1.885624e-02 3.624337e-02 2.201199e-02 4.640762e-02 4.792779e-02 9.212148e-02 5.594891e-02 1.179564e-01 > Transition dipole moment: 0 -> 36 -6.667015e-02 -2.833227e-02 4.686303e-03 7.259192e-02 -1.694586e-01 -7.201347e-02 1.191140e-02 1.845103e-01 > Transition dipole moment: 0 -> 37 1.812408e-02 7.064825e-03 1.406022e-02 2.400174e-02 4.606682e-02 1.795700e-02 3.573752e-02 6.100636e-02 > Transition dipole moment: 0 -> 38 6.291376e-03 -3.341617e-03 4.855848e-04 7.140281e-03 1.599109e-02 -8.493545e-03 1.234234e-03 1.814879e-02 > Transition dipole moment: 0 -> 39 -2.980923e-02 1.956097e-02 4.580206e-04 3.565714e-02 -7.576751e-02 4.971904e-02 1.164172e-03 9.063142e-02 > Transition dipole moment: 0 -> 40 -6.359486e-01 -5.155845e-02 6.506935e-03 6.380684e-01 -1.616421e+00 -1.310485e-01 1.653898e-02 1.621808e+00 > Transition dipole moment: 0 -> 41 1.730292e-02 8.862506e-04 -1.939157e-01 1.946881e-01 4.397964e-02 2.252625e-03 -4.928846e-01 4.948480e-01 > Transition dipole moment: 0 -> 42 -2.928318e-01 2.812706e-01 1.204926e-03 4.060358e-01 -7.443044e-01 7.149186e-01 3.062616e-03 1.032040e+00 > Transition dipole moment: 0 -> 43 4.110646e-01 -1.200120e-02 -3.944208e-03 4.112586e-01 1.044822e+00 -3.050401e-02 -1.002518e-02 1.045315e+00 > Transition dipole moment: 0 -> 44 -3.611821e-03 2.356213e-02 1.540597e-01 1.558930e-01 -9.180336e-03 5.988898e-02 3.915809e-01 3.962405e-01 > Transition dipole moment: 0 -> 45 -1.218145e-02 1.532108e-01 -3.510608e-02 1.576527e-01 -3.096216e-02 3.894232e-01 -8.923079e-02 4.007134e-01 > Transition dipole moment: 0 -> 46 1.342253e-02 1.545762e-02 5.063457e-01 5.067594e-01 3.411668e-02 3.928937e-02 1.287003e+00 1.288054e+00 > Transition dipole moment: 0 -> 47 -4.212823e-01 -4.524982e-02 2.423036e-03 4.237124e-01 -1.070793e+00 -1.150136e-01 6.158746e-03 1.076970e+00 > Transition dipole moment: 0 -> 48 1.128239e-02 8.142052e-04 -1.454683e-01 1.459075e-01 2.867698e-02 2.069504e-03 -3.697437e-01 3.708598e-01 > Transition dipole moment: 0 -> 49 -1.437808e-01 2.066169e-01 -1.254135e-03 2.517242e-01 -3.654545e-01 5.251679e-01 -3.187693e-03 6.398191e-01 < (inc. core rep.): -1.185671e+01 -3.226400e+02 < Total: -1.185671e+01 -3.226400e+02 > (inc. core rep.): 4.090989e+00 1.113224e+02 > Total: 4.090989e+00 1.113224e+02 < Energy of MO: 0 occ -1.267345e+00 -3.448648e+01 < Energy of MO: 1 occ -8.274435e-01 -2.251606e+01 < Energy of MO: 2 occ -5.676809e-01 -1.544751e+01 < Energy of MO: 3 occ -5.623204e-01 -1.530164e+01 < Energy of MO: 4 occ -4.990232e-01 -1.357922e+01 < Energy of MO: 5 occ -4.428092e-01 -1.204955e+01 < Energy of MO: 6 occ -4.364708e-01 -1.187707e+01 < Energy of MO: 7 unocc 1.458237e-01 3.968097e+00 < Energy of MO: 8 unocc 1.466727e-01 3.991199e+00 < Energy of MO: 9 unocc 1.509535e-01 4.107686e+00 < Energy of MO: 10 unocc 1.540650e-01 4.192356e+00 < Energy of MO: 11 unocc 1.736402e-01 4.725029e+00 < Energy of MO: 12 unocc 1.783152e-01 4.852242e+00 < Energy of MO: 13 unocc 1.840257e-01 5.007633e+00 > Energy of MO: 0 occ -3.509450e+00 -9.549775e+01 > Energy of MO: 1 occ -3.064964e+00 -8.340258e+01 > Energy of MO: 2 occ -2.785042e+00 -7.578547e+01 > Energy of MO: 3 occ -2.783203e+00 -7.573542e+01 > Energy of MO: 4 occ -2.688795e+00 -7.316641e+01 > Energy of MO: 5 occ -2.630331e+00 -7.157551e+01 > Energy of MO: 6 occ -2.562529e+00 -6.973052e+01 > Energy of MO: 7 unocc -2.501910e+00 -6.808099e+01 > Energy of MO: 8 unocc -2.482945e+00 -6.756492e+01 > Energy of MO: 9 unocc -2.480944e+00 -6.751046e+01 > Energy of MO: 10 unocc -2.419395e+00 -6.583560e+01 > Energy of MO: 11 unocc -2.080176e+00 -5.660492e+01 > Energy of MO: 12 unocc -2.023853e+00 -5.507229e+01 > Energy of MO: 13 unocc -2.004817e+00 -5.455429e+01 < Electronic energy(SCF): -1.212596e+01 -3.299668e+02 > Electronic energy(SCF): 4.140428e+00 1.126677e+02 < Core repulsion energy: 2.185487e+01 5.947059e+02 > Core repulsion energy: 2.185189e+01 5.946248e+02 < Total Dipole moment(SCF): -1.755280e-02 -3.269217e-02 -1.363068e-02 3.953067e-02 -4.461477e-02 -8.309522e-02 -3.464575e-02 1.004770e-01 > Total Dipole moment(SCF): 6.571679e+00 -1.642990e-01 -1.820391e-02 6.573758e+00 1.670355e+01 -4.176066e-01 -4.626973e-02 1.670883e+01 < Electronic Dipole moment(SCF): 1.013076e-02 -2.136458e-02 5.101794e-04 2.365032e-02 2.574983e-02 -5.430335e-02 1.296747e-03 6.011314e-02 > Electronic Dipole moment(SCF): 6.599549e+00 -1.529470e-01 -4.060994e-03 6.601322e+00 1.677438e+01 -3.887525e-01 -1.032202e-02 1.677889e+01 < Core Dipole moment: -2.768356e-02 -1.132759e-02 -1.414086e-02 3.308561e-02 -7.036460e-02 -2.879186e-02 -3.594249e-02 8.409525e-02 > Core Dipole moment: -2.786938e-02 -1.135208e-02 -1.414292e-02 3.325047e-02 -7.083690e-02 -2.885412e-02 -3.594771e-02 8.451429e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.174067e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.159680e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 4.160278e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 3.677093e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 3.744814e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 3.752806e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 3.744385e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 4.258093e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -6.652898e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.524904e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Excitation energies: 1 2.692487e-01 7.326689e+00 -6.091372e-01 (6 -> 8) < Excitation energies: 2 2.853613e-01 7.765139e+00 8.574046e-01 (6 -> 7) < Excitation energies: 3 2.895797e-01 7.879927e+00 -7.895937e-01 (5 -> 7) < Excitation energies: 4 2.934328e-01 7.984775e+00 7.664853e-01 (6 -> 10) < Excitation energies: 5 2.951240e-01 8.030798e+00 5.755808e-01 (6 -> 12) < Excitation energies: 6 3.012351e-01 8.197090e+00 5.901965e-01 (5 -> 13) < Excitation energies: 7 3.232265e-01 8.795511e+00 7.109711e-01 (6 -> 9) < Excitation energies: 8 3.247599e-01 8.837237e+00 8.509059e-01 (4 -> 7) < Excitation energies: 9 3.350520e-01 9.117301e+00 8.497812e-01 (6 -> 11) < Excitation energies: 10 3.402921e-01 9.259894e+00 8.920005e-01 (5 -> 11) < Excitation energies: 11 3.425933e-01 9.322514e+00 5.909318e-01 (5 -> 9) < Excitation energies: 12 3.464726e-01 9.428076e+00 5.804470e-01 (5 -> 8) < Excitation energies: 13 3.490867e-01 9.499210e+00 6.903366e-01 (5 -> 12) < Excitation energies: 14 3.606860e-01 9.814844e+00 5.942421e-01 (6 -> 12) < Excitation energies: 15 3.618416e-01 9.846290e+00 6.409510e-01 (6 -> 13) < Excitation energies: 16 3.879900e-01 1.055783e+01 8.832355e-01 (4 -> 8) < Excitation energies: 17 3.940773e-01 1.072348e+01 8.998390e-01 (4 -> 9) < Excitation energies: 18 4.002167e-01 1.089054e+01 8.968173e-01 (4 -> 10) < Excitation energies: 19 4.018506e-01 1.093500e+01 9.719787e-01 (4 -> 12) < Excitation energies: 20 4.052596e-01 1.102776e+01 9.665900e-01 (4 -> 13) < Excitation energies: 21 4.123022e-01 1.121940e+01 8.585631e-01 (4 -> 11) < Excitation energies: 22 4.336865e-01 1.180130e+01 -7.759713e-01 (3 -> 7) < Excitation energies: 23 4.391959e-01 1.195122e+01 7.673891e-01 (2 -> 7) < Excitation energies: 24 4.635308e-01 1.261342e+01 8.270332e-01 (3 -> 8) < Excitation energies: 25 4.691325e-01 1.276585e+01 7.569643e-01 (3 -> 9) < Excitation energies: 26 4.719819e-01 1.284338e+01 7.527743e-01 (2 -> 8) < Excitation energies: 27 4.755809e-01 1.294132e+01 8.424564e-01 (2 -> 9) < Excitation energies: 28 4.765291e-01 1.296712e+01 8.266118e-01 (3 -> 10) < Excitation energies: 29 4.811603e-01 1.309314e+01 6.626780e-01 (2 -> 10) < Excitation energies: 30 4.873751e-01 1.326226e+01 5.357574e-01 (3 -> 12) < Excitation energies: 31 4.887777e-01 1.330042e+01 7.904321e-01 (3 -> 11) < Excitation energies: 32 4.931963e-01 1.342066e+01 8.266386e-01 (2 -> 11) < Excitation energies: 33 4.949814e-01 1.346924e+01 -7.421779e-01 (2 -> 12) < Excitation energies: 34 5.032861e-01 1.369522e+01 7.210769e-01 (2 -> 13) < Excitation energies: 35 5.036408e-01 1.370487e+01 6.324566e-01 (3 -> 13) < Excitation energies: 36 7.092524e-01 1.929990e+01 9.174478e-01 (1 -> 7) < Excitation energies: 37 7.140458e-01 1.943033e+01 9.307801e-01 (1 -> 8) < Excitation energies: 38 7.171679e-01 1.951529e+01 9.462599e-01 (1 -> 9) < Excitation energies: 39 7.269531e-01 1.978156e+01 9.547850e-01 (1 -> 10) < Excitation energies: 40 7.439531e-01 2.024416e+01 9.833080e-01 (1 -> 12) < Excitation energies: 41 7.468235e-01 2.032226e+01 9.741643e-01 (1 -> 11) < Excitation energies: 42 7.477842e-01 2.034841e+01 9.754065e-01 (1 -> 13) < Excitation energies: 43 1.107624e+00 3.014021e+01 -7.755955e-01 (0 -> 7) < Excitation energies: 44 1.149007e+00 3.126633e+01 9.355412e-01 (0 -> 8) < Excitation energies: 45 1.152996e+00 3.137488e+01 9.464874e-01 (0 -> 9) < Excitation energies: 46 1.162343e+00 3.162921e+01 9.558429e-01 (0 -> 10) < Excitation energies: 47 1.171342e+00 3.187408e+01 8.386377e-01 (0 -> 11) < Excitation energies: 48 1.176328e+00 3.200978e+01 9.933801e-01 (0 -> 12) < Excitation energies: 49 1.181422e+00 3.214839e+01 9.928424e-01 (0 -> 13) > Excitation energies: 1 -5.302059e-02 -1.442775e+00 1.215672e-03 (6 -> 7) > Excitation energies: 2 -3.820453e-02 -1.039607e+00 2.822689e-02 (6 -> 7) > Excitation energies: 3 -1.763534e-02 -4.798860e-01 2.004123e-02 (6 -> 8) > Excitation energies: 4 2.747662e-02 7.476828e-01 9.723402e-01 (6 -> 7) > Excitation energies: 5 4.171269e-02 1.135069e+00 9.451017e-01 (6 -> 8) > Excitation energies: 6 4.279258e-02 1.164455e+00 9.452515e-01 (6 -> 9) > Excitation energies: 7 8.160996e-02 2.220738e+00 2.222228e-02 (6 -> 7) > Excitation energies: 8 8.449368e-02 2.299208e+00 9.610406e-02 (6 -> 7) > Excitation energies: 9 1.544701e-01 4.203379e+00 8.906964e-02 (6 -> 11) > Excitation energies: 10 1.907251e-01 5.189935e+00 3.795873e-02 (6 -> 8) > Excitation energies: 11 1.923010e-01 5.232820e+00 3.963467e-02 (6 -> 9) > Excitation energies: 12 2.036786e-01 5.542422e+00 1.601276e-01 (6 -> 10) > Excitation energies: 13 2.584595e-01 7.033098e+00 9.194345e-01 (5 -> 11) > Excitation energies: 14 2.780041e-01 7.564937e+00 5.341317e-02 (5 -> 11) > Excitation energies: 15 2.809804e-01 7.645926e+00 1.092147e-01 (5 -> 11) > Excitation energies: 16 2.986391e-01 8.126449e+00 3.837472e-01 (5 -> 12) > Excitation energies: 17 2.998891e-01 8.160463e+00 7.260754e-01 (5 -> 12) > Excitation energies: 18 3.007784e-01 8.184662e+00 -1.731106e-01 (5 -> 13) > Excitation energies: 19 3.010033e-01 8.190783e+00 4.288525e-01 (5 -> 12) > Excitation energies: 20 3.026111e-01 8.234534e+00 3.833736e-01 (5 -> 13) > Excitation energies: 21 3.031110e-01 8.248137e+00 5.839085e-01 (5 -> 13) > Excitation energies: 22 3.392078e-01 9.230388e+00 5.649146e-01 (6 -> 11) > Excitation energies: 23 3.492716e-01 9.504240e+00 9.275744e-01 (6 -> 12) > Excitation energies: 24 3.623482e-01 9.860075e+00 8.839531e-02 (5 -> 10) > Excitation energies: 25 3.682840e-01 1.002160e+01 8.815570e-01 (6 -> 13) > Excitation energies: 26 4.117796e-01 1.120518e+01 6.114459e-01 (6 -> 11) > Excitation energies: 27 4.886322e-01 1.329647e+01 2.649595e-01 (4 -> 11) > Excitation energies: 28 5.310400e-01 1.445045e+01 1.722620e-01 (4 -> 12) > Excitation energies: 29 5.483039e-01 1.492023e+01 8.478772e-02 (4 -> 11) > Excitation energies: 30 5.494037e-01 1.495015e+01 4.525616e-02 (4 -> 11) > Excitation energies: 31 5.599210e-01 1.523635e+01 9.225480e-01 (4 -> 11) > Excitation energies: 32 5.870565e-01 1.597475e+01 9.215033e-01 (4 -> 12) > Excitation energies: 33 6.041492e-01 1.643987e+01 9.250667e-01 (4 -> 13) > Excitation energies: 34 6.962983e-01 1.894739e+01 7.341645e-01 (3 -> 11) > Excitation energies: 35 7.016596e-01 1.909328e+01 7.330305e-01 (2 -> 11) > Excitation energies: 36 7.544559e-01 2.052995e+01 7.946682e-01 (3 -> 12) > Excitation energies: 37 7.579104e-01 2.062396e+01 7.937847e-01 (2 -> 12) > Excitation energies: 38 7.714381e-01 2.099207e+01 -7.288629e-01 (3 -> 13) > Excitation energies: 39 7.770461e-01 2.114467e+01 7.275577e-01 (2 -> 13) > Excitation energies: 40 8.677609e-01 2.361316e+01 9.338489e-01 (1 -> 11) > Excitation energies: 41 8.914809e-01 2.425862e+01 9.437412e-01 (1 -> 12) > Excitation energies: 42 9.104867e-01 2.477580e+01 9.219623e-01 (1 -> 13) > Excitation energies: 43 9.792497e-01 2.664695e+01 9.748635e-01 (0 -> 7) > Excitation energies: 44 1.009218e+00 2.746243e+01 9.933877e-01 (0 -> 8) > Excitation energies: 45 1.010837e+00 2.750651e+01 9.940400e-01 (0 -> 9) > Excitation energies: 46 1.044842e+00 2.843182e+01 9.850120e-01 (0 -> 10) > Excitation energies: 47 1.382076e+00 3.760851e+01 9.850062e-01 (0 -> 11) > Excitation energies: 48 1.427330e+00 3.883995e+01 9.787106e-01 (0 -> 12) > Excitation energies: 49 1.445765e+00 3.934159e+01 9.771582e-01 (0 -> 13) < Total dipole moment: 0 -1.755280e-02 -3.269217e-02 -1.363068e-02 3.953067e-02 -4.461477e-02 -8.309522e-02 -3.464575e-02 1.004770e-01 < Total dipole moment: 1 -2.481385e-02 -8.190974e-02 -1.653884e-02 8.716918e-02 -6.307054e-02 -2.081938e-01 -4.203756e-02 2.215620e-01 < Total dipole moment: 2 -3.891686e-02 -3.846568e-02 -3.562744e-02 6.529506e-02 -9.891682e-02 -9.777004e-02 -9.055593e-02 1.659635e-01 < Total dipole moment: 3 -9.139062e-02 -5.146858e-02 -4.029953e-02 1.123624e-01 -2.322918e-01 -1.308201e-01 -1.024312e-01 2.855968e-01 < Total dipole moment: 4 1.042771e-01 8.517003e-02 2.358372e-02 1.366888e-01 2.650459e-01 2.164807e-01 5.994386e-02 3.474284e-01 < Total dipole moment: 5 6.134737e-02 4.042005e-02 9.202821e-03 7.404034e-02 1.559295e-01 1.027375e-01 2.339124e-02 1.881918e-01 < Total dipole moment: 6 1.579073e-02 2.969088e-02 5.734645e-03 3.411424e-02 4.013605e-02 7.546670e-02 1.457602e-02 8.670978e-02 < Total dipole moment: 7 -1.877702e-02 -1.127230e-01 -9.623565e-03 1.146808e-01 -4.772644e-02 -2.865135e-01 -2.446067e-02 2.914895e-01 < Total dipole moment: 8 -1.020533e-01 -6.570840e-02 -5.453494e-02 1.330659e-01 -2.593936e-01 -1.670141e-01 -1.386140e-01 3.382198e-01 < Total dipole moment: 9 1.872434e-02 -1.615989e-02 -4.877231e-03 2.520972e-02 4.759253e-02 -4.107435e-02 -1.239669e-02 6.407674e-02 < Total dipole moment: 10 -3.566961e-02 -3.173388e-02 -5.691086e-03 4.808065e-02 -9.066313e-02 -8.065949e-02 -1.446530e-02 1.222088e-01 < Total dipole moment: 11 -4.605804e-02 -1.014457e-01 -1.989751e-02 1.131746e-01 -1.170679e-01 -2.578493e-01 -5.057444e-02 2.876611e-01 < Total dipole moment: 12 -2.256333e-02 -8.375947e-02 -1.781753e-02 8.855629e-02 -5.735027e-02 -2.128954e-01 -4.528765e-02 2.250877e-01 < Total dipole moment: 13 1.788713e-02 -2.108186e-02 -2.123158e-03 2.772908e-02 4.546456e-02 -5.358476e-02 -5.396531e-03 7.048032e-02 < Total dipole moment: 14 4.507887e-02 1.926036e-02 8.382219e-03 4.973256e-02 1.145791e-01 4.895497e-02 2.130548e-02 1.264076e-01 < Total dipole moment: 15 4.702356e-02 8.169822e-03 7.118446e-03 4.825592e-02 1.195220e-01 2.076562e-02 1.809329e-02 1.226543e-01 < Total dipole moment: 16 -6.417078e-02 -5.467519e-02 -5.517183e-02 1.007531e-01 -1.631059e-01 -1.389705e-01 -1.402328e-01 2.560890e-01 < Total dipole moment: 17 -5.673133e-02 -1.853095e-01 -7.168003e-03 1.939315e-01 -1.441967e-01 -4.710097e-01 -1.821925e-02 4.929247e-01 < Total dipole moment: 18 9.642316e-02 1.124035e-01 2.132023e-02 1.496213e-01 2.450833e-01 2.857013e-01 5.419063e-02 3.802995e-01 < Total dipole moment: 19 3.092108e-02 -2.606316e-02 -1.070343e-02 4.183258e-02 7.859355e-02 -6.624596e-02 -2.720541e-02 1.063278e-01 < Total dipole moment: 20 -3.167081e-02 -2.757799e-02 -1.562516e-02 4.480772e-02 -8.049918e-02 -7.009628e-02 -3.971520e-02 1.138899e-01 < Total dipole moment: 21 -4.542667e-02 -5.110687e-02 -2.244204e-02 7.196624e-02 -1.154631e-01 -1.299007e-01 -5.704199e-02 1.829200e-01 < Total dipole moment: 22 -1.369511e-01 -6.865155e-02 -3.638383e-02 1.574561e-01 -3.480951e-01 -1.744949e-01 -9.247848e-02 4.002136e-01 < Total dipole moment: 23 -8.032817e-02 -3.575510e-02 -5.083284e-02 1.015629e-01 -2.041739e-01 -9.088042e-02 -1.292042e-01 2.581471e-01 < Total dipole moment: 24 -8.603576e-02 -5.950834e-02 -3.675322e-02 1.108792e-01 -2.186811e-01 -1.512551e-01 -9.341739e-02 2.818268e-01 < Total dipole moment: 25 -7.588016e-02 -1.365618e-01 -9.366235e-03 1.565077e-01 -1.928682e-01 -3.471055e-01 -2.380660e-02 3.978029e-01 < Total dipole moment: 26 -6.081378e-02 -6.727394e-02 -3.836665e-02 9.846877e-02 -1.545733e-01 -1.709933e-01 -9.751831e-02 2.502827e-01 < Total dipole moment: 27 -5.179810e-02 -1.444664e-01 -1.104970e-02 1.538690e-01 -1.316577e-01 -3.671970e-01 -2.808554e-02 3.910961e-01 < Total dipole moment: 28 3.548944e-02 6.725752e-02 2.430446e-02 7.983597e-02 9.020518e-02 1.709516e-01 6.177580e-02 2.029228e-01 < Total dipole moment: 29 3.965608e-02 5.523000e-02 5.264865e-03 6.819587e-02 1.007957e-01 1.403807e-01 1.338195e-02 1.733366e-01 < Total dipole moment: 30 8.151440e-03 1.908041e-02 -1.697572e-04 2.074938e-02 2.071890e-02 4.849757e-02 -4.314799e-04 5.273967e-02 < Total dipole moment: 31 -6.886446e-02 -3.267630e-02 -8.107506e-03 7.665368e-02 -1.750360e-01 -8.305489e-02 -2.060723e-02 1.948342e-01 < Total dipole moment: 32 -2.993043e-02 -5.470745e-03 -2.326795e-02 3.830349e-02 -7.607557e-02 -1.390525e-02 -5.914124e-02 9.735777e-02 < Total dipole moment: 33 -1.368656e-02 -2.122919e-02 -1.105117e-02 2.757044e-02 -3.478778e-02 -5.395924e-02 -2.808927e-02 7.007708e-02 < Total dipole moment: 34 -2.259180e-02 -1.300630e-02 -1.063963e-02 2.815590e-02 -5.742264e-02 -3.305872e-02 -2.704324e-02 7.156518e-02 < Total dipole moment: 35 -2.375625e-02 -1.591389e-02 -7.707714e-03 2.961453e-02 -6.038237e-02 -4.044909e-02 -1.959106e-02 7.527263e-02 < Total dipole moment: 36 -8.078246e-02 -6.332925e-02 -5.641815e-02 1.171299e-01 -2.053286e-01 -1.609669e-01 -1.434007e-01 2.977145e-01 < Total dipole moment: 37 -3.971227e-02 -5.099888e-02 -5.460579e-02 8.461526e-02 -1.009385e-01 -1.296263e-01 -1.387941e-01 2.150706e-01 < Total dipole moment: 38 -2.204619e-02 -1.947583e-01 7.020929e-04 1.960033e-01 -5.603584e-02 -4.950262e-01 1.784543e-03 4.981909e-01 < Total dipole moment: 39 1.356512e-01 1.282651e-01 2.846399e-02 1.888475e-01 3.447910e-01 3.260175e-01 7.234826e-02 4.800026e-01 < Total dipole moment: 40 6.054991e-02 -2.438796e-02 -6.974024e-03 6.564831e-02 1.539025e-01 -6.198803e-02 -1.772620e-02 1.668614e-01 < Total dipole moment: 41 -1.173231e-03 -3.529062e-02 -1.083483e-02 3.693504e-02 -2.982058e-03 -8.969982e-02 -2.753939e-02 9.387954e-02 < Total dipole moment: 42 -1.333850e-03 -2.703712e-02 -1.076050e-02 2.913029e-02 -3.390310e-03 -6.872153e-02 -2.735047e-02 7.404182e-02 < Total dipole moment: 43 -1.152054e-01 -8.558150e-02 -5.647695e-02 1.542275e-01 -2.928229e-01 -2.175265e-01 -1.435501e-01 3.920072e-01 < Total dipole moment: 44 -9.481779e-02 -7.690645e-02 -6.751909e-02 1.395129e-01 -2.410028e-01 -1.954767e-01 -1.716164e-01 3.546064e-01 < Total dipole moment: 45 -7.302245e-02 -2.177571e-01 -1.062354e-02 2.299201e-01 -1.856046e-01 -5.534833e-01 -2.700234e-02 5.843988e-01 < Total dipole moment: 46 8.242423e-02 9.971674e-02 1.686426e-02 1.304668e-01 2.095015e-01 2.534547e-01 4.286469e-02 3.316136e-01 < Total dipole moment: 47 -7.841085e-02 -6.842380e-02 -3.638666e-02 1.102455e-01 -1.993005e-01 -1.739160e-01 -9.248569e-02 2.802161e-01 < Total dipole moment: 48 7.877803e-03 -5.058633e-02 -1.871814e-02 5.451060e-02 2.002338e-02 -1.285776e-01 -4.757677e-02 1.385521e-01 < Total dipole moment: 49 -5.484688e-02 -5.066612e-02 -2.310483e-02 7.816054e-02 -1.394069e-01 -1.287805e-01 -5.872662e-02 1.986643e-01 > Total dipole moment: 0 6.571679e+00 -1.642990e-01 -1.820391e-02 6.573758e+00 1.670355e+01 -4.176066e-01 -4.626973e-02 1.670883e+01 > Total dipole moment: 1 6.571681e+00 -1.642990e-01 -1.820390e-02 6.573760e+00 1.670355e+01 -4.176066e-01 -4.626971e-02 1.670883e+01 > Total dipole moment: 2 6.572469e+00 -1.643022e-01 -1.819898e-02 6.574548e+00 1.670555e+01 -4.176146e-01 -4.625721e-02 1.671084e+01 > Total dipole moment: 3 6.572216e+00 -1.643122e-01 -1.820741e-02 6.574295e+00 1.670491e+01 -4.176400e-01 -4.627863e-02 1.671019e+01 > Total dipole moment: 4 7.505072e+00 -1.679808e-01 -1.233031e-02 7.506961e+00 1.907599e+01 -4.269646e-01 -3.134052e-02 1.908080e+01 > Total dipole moment: 5 7.674483e+00 -1.965433e-01 -2.740134e-02 7.677049e+00 1.950660e+01 -4.995634e-01 -6.964727e-02 1.951312e+01 > Total dipole moment: 6 7.670982e+00 -2.011118e-01 -2.055975e-02 7.673646e+00 1.949770e+01 -5.111754e-01 -5.225767e-02 1.950447e+01 > Total dipole moment: 7 6.572199e+00 -1.643193e-01 -1.820316e-02 6.574278e+00 1.670487e+01 -4.176582e-01 -4.626783e-02 1.671015e+01 > Total dipole moment: 8 6.581950e+00 -1.646552e-01 -1.816443e-02 6.584034e+00 1.672965e+01 -4.185120e-01 -4.616939e-02 1.673495e+01 > Total dipole moment: 9 6.567621e+00 -1.675869e-01 -1.845692e-02 6.569785e+00 1.669323e+01 -4.259635e-01 -4.691281e-02 1.669873e+01 > Total dipole moment: 10 6.573643e+00 -1.643592e-01 -1.822133e-02 6.575722e+00 1.670854e+01 -4.177596e-01 -4.631402e-02 1.671382e+01 > Total dipole moment: 11 6.573916e+00 -1.643677e-01 -1.820638e-02 6.575996e+00 1.670923e+01 -4.177810e-01 -4.627601e-02 1.671452e+01 > Total dipole moment: 12 6.543739e+00 -1.714692e-01 -1.937583e-02 6.546014e+00 1.663253e+01 -4.358312e-01 -4.924847e-02 1.663831e+01 > Total dipole moment: 13 6.480380e+00 -5.513851e-01 -4.232325e-02 6.503932e+00 1.647149e+01 -1.401482e+00 -1.075750e-01 1.653135e+01 > Total dipole moment: 14 6.571728e+00 -1.655536e-01 -1.828249e-02 6.573838e+00 1.670367e+01 -4.207954e-01 -4.646947e-02 1.670903e+01 > Total dipole moment: 15 6.573387e+00 -1.666791e-01 -1.851442e-02 6.575526e+00 1.670789e+01 -4.236560e-01 -4.705897e-02 1.671332e+01 > Total dipole moment: 16 6.609297e+00 -2.422390e-01 -1.651081e-02 6.613755e+00 1.679916e+01 -6.157103e-01 -4.196629e-02 1.681049e+01 > Total dipole moment: 17 6.696944e+00 -4.548369e-01 -1.199669e-02 6.712383e+00 1.702194e+01 -1.156080e+00 -3.049256e-02 1.706118e+01 > Total dipole moment: 18 6.576493e+00 -1.502955e-01 -1.810114e-02 6.578235e+00 1.671578e+01 -3.820132e-01 -4.600853e-02 1.672021e+01 > Total dipole moment: 19 6.609958e+00 -2.571168e-01 -1.625094e-02 6.614977e+00 1.680084e+01 -6.535259e-01 -4.130577e-02 1.681360e+01 > Total dipole moment: 20 6.539386e+00 -5.187009e-02 -1.999442e-02 6.539622e+00 1.662146e+01 -1.318406e-01 -5.082076e-02 1.662206e+01 > Total dipole moment: 21 6.445403e+00 1.128998e-01 -2.437233e-02 6.446437e+00 1.638258e+01 2.869627e-01 -6.194829e-02 1.638521e+01 > Total dipole moment: 22 6.369719e+00 -2.167993e-01 -2.848550e-02 6.373471e+00 1.619021e+01 -5.510491e-01 -7.240293e-02 1.619975e+01 > Total dipole moment: 23 6.326125e+00 -6.781911e-01 -1.096229e-02 6.362383e+00 1.607941e+01 -1.723790e+00 -2.786336e-02 1.617157e+01 > Total dipole moment: 24 6.566750e+00 -1.647946e-01 -1.854146e-02 6.568844e+00 1.669102e+01 -4.188661e-01 -4.712770e-02 1.669634e+01 > Total dipole moment: 25 6.232654e+00 7.768089e-01 -1.723480e-02 6.280900e+00 1.584183e+01 1.974452e+00 -4.380650e-02 1.596446e+01 > Total dipole moment: 26 6.107892e+00 -2.243426e-01 -3.613499e-02 6.112117e+00 1.552472e+01 -5.702220e-01 -9.184599e-02 1.553546e+01 > Total dipole moment: 27 6.484522e+00 -2.010475e-01 -2.075325e-02 6.487671e+00 1.648201e+01 -5.110118e-01 -5.274950e-02 1.649002e+01 > Total dipole moment: 28 6.506340e+00 -1.921767e-01 -1.890201e-02 6.509205e+00 1.653747e+01 -4.884647e-01 -4.804412e-02 1.654475e+01 > Total dipole moment: 29 6.563074e+00 -1.681706e-01 -1.843741e-02 6.565254e+00 1.668167e+01 -4.274472e-01 -4.686323e-02 1.668722e+01 > Total dipole moment: 30 6.566970e+00 -1.661433e-01 -1.833645e-02 6.569097e+00 1.669158e+01 -4.222942e-01 -4.660662e-02 1.669698e+01 > Total dipole moment: 31 5.537878e+00 -5.458397e-01 -4.432268e-02 5.564890e+00 1.407588e+01 -1.387386e+00 -1.126570e-01 1.414454e+01 > Total dipole moment: 32 5.872258e+00 -6.352252e-01 -9.538505e-03 5.906523e+00 1.492579e+01 -1.614582e+00 -2.424447e-02 1.501289e+01 > Total dipole moment: 33 5.714077e+00 7.583121e-01 -1.578821e-02 5.764196e+00 1.452374e+01 1.927438e+00 -4.012964e-02 1.465113e+01 > Total dipole moment: 34 5.217488e+00 -6.291387e-01 -4.713559e-02 5.255494e+00 1.326153e+01 -1.599111e+00 -1.198068e-01 1.335814e+01 > Total dipole moment: 35 5.225038e+00 -6.294587e-01 -4.689871e-02 5.263026e+00 1.328072e+01 -1.599925e+00 -1.192046e-01 1.337728e+01 > Total dipole moment: 36 5.609763e+00 -6.634252e-01 -7.341163e-03 5.648861e+00 1.425860e+01 -1.686259e+00 -1.865938e-02 1.435797e+01 > Total dipole moment: 37 5.617193e+00 -6.658214e-01 -6.315412e-03 5.656519e+00 1.427748e+01 -1.692349e+00 -1.605218e-02 1.437744e+01 > Total dipole moment: 38 5.465671e+00 8.626484e-01 -1.314299e-02 5.533344e+00 1.389235e+01 2.192634e+00 -3.340615e-02 1.406436e+01 > Total dipole moment: 39 5.474486e+00 8.629201e-01 -1.291157e-02 5.542093e+00 1.391476e+01 2.193325e+00 -3.281795e-02 1.408660e+01 > Total dipole moment: 40 5.923012e+00 -5.806144e-01 -4.412985e-02 5.951565e+00 1.505480e+01 -1.475775e+00 -1.121669e-01 1.512737e+01 > Total dipole moment: 41 6.229129e+00 -6.575624e-01 -7.636869e-03 6.263744e+00 1.583287e+01 -1.671357e+00 -1.941099e-02 1.592085e+01 > Total dipole moment: 42 6.094982e+00 7.480636e-01 -1.476691e-02 6.140735e+00 1.549190e+01 1.901388e+00 -3.753376e-02 1.560819e+01 > Total dipole moment: 43 7.145063e+00 -1.629775e-01 -9.409633e-03 7.146928e+00 1.816094e+01 -4.142475e-01 -2.391691e-02 1.816568e+01 > Total dipole moment: 44 7.305653e+00 -1.824427e-01 -2.438303e-02 7.307971e+00 1.856912e+01 -4.637232e-01 -6.197550e-02 1.857501e+01 > Total dipole moment: 45 7.307916e+00 -1.881562e-01 -1.585451e-02 7.310355e+00 1.857487e+01 -4.782454e-01 -4.029816e-02 1.858107e+01 > Total dipole moment: 46 5.173304e+00 -3.321095e-01 -6.090882e-02 5.184311e+00 1.314923e+01 -8.441384e-01 -1.548148e-01 1.317721e+01 > Total dipole moment: 47 5.572108e+00 -6.367658e-01 -4.728148e-02 5.608574e+00 1.416289e+01 -1.618498e+00 -1.201776e-01 1.425557e+01 > Total dipole moment: 48 5.962977e+00 -6.760407e-01 -7.148211e-03 6.001181e+00 1.515638e+01 -1.718325e+00 -1.816894e-02 1.525348e+01 > Total dipole moment: 49 5.821457e+00 8.498819e-01 -1.346494e-02 5.883183e+00 1.479667e+01 2.160185e+00 -3.422448e-02 1.495356e+01 < Electronic dipole moment: 0 1.013076e-02 -2.136458e-02 5.101794e-04 2.365032e-02 2.574983e-02 -5.430335e-02 1.296747e-03 6.011314e-02 < Electronic dipole moment: 1 2.869706e-03 -7.058215e-02 -2.397983e-03 7.068116e-02 7.294066e-03 -1.794020e-01 -6.095066e-03 1.796536e-01 < Electronic dipole moment: 2 -1.123331e-02 -2.713810e-02 -2.148658e-02 3.639143e-02 -2.855222e-02 -6.897817e-02 -5.461344e-02 9.249781e-02 < Electronic dipole moment: 3 -6.370706e-02 -4.014099e-02 -2.615867e-02 7.971301e-02 -1.619272e-01 -1.020282e-01 -6.648872e-02 2.026103e-01 < Electronic dipole moment: 4 1.319606e-01 9.649762e-02 3.772459e-02 1.677753e-01 3.354105e-01 2.452725e-01 9.588635e-02 4.264423e-01 < Electronic dipole moment: 5 8.903093e-02 5.174764e-02 2.334368e-02 1.055900e-01 2.262941e-01 1.315294e-01 5.933374e-02 2.683831e-01 < Electronic dipole moment: 6 4.347429e-02 4.101847e-02 1.987551e-02 6.298860e-02 1.105006e-01 1.042586e-01 5.051851e-02 1.601011e-01 < Electronic dipole moment: 7 8.906536e-03 -1.013955e-01 4.517297e-03 1.018861e-01 2.263816e-02 -2.577216e-01 1.148182e-02 2.589686e-01 < Electronic dipole moment: 8 -7.436972e-02 -5.438081e-02 -4.039408e-02 1.005973e-01 -1.890290e-01 -1.382223e-01 -1.026715e-01 2.556928e-01 < Electronic dipole moment: 9 4.640790e-02 -4.832301e-03 9.263631e-03 4.756952e-02 1.179571e-01 -1.228249e-02 2.354581e-02 1.209097e-01 < Electronic dipole moment: 10 -7.986053e-03 -2.040629e-02 8.449776e-03 2.348600e-02 -2.029853e-02 -5.186762e-02 2.147719e-02 5.969548e-02 < Electronic dipole moment: 11 -1.837448e-02 -9.011811e-02 -5.756650e-03 9.215224e-02 -4.670328e-02 -2.290574e-01 -1.463195e-02 2.342277e-01 < Electronic dipole moment: 12 5.120230e-03 -7.243188e-02 -3.676667e-03 7.270565e-02 1.301433e-02 -1.841035e-01 -9.345157e-03 1.847994e-01 < Electronic dipole moment: 13 4.557069e-02 -9.754273e-03 1.201770e-02 4.812753e-02 1.158292e-01 -2.479289e-02 3.054596e-02 1.223280e-01 < Electronic dipole moment: 14 7.276243e-02 3.058795e-02 2.252308e-02 8.208095e-02 1.849437e-01 7.774683e-02 5.724797e-02 2.086290e-01 < Electronic dipole moment: 15 7.470712e-02 1.949741e-02 2.125931e-02 8.008284e-02 1.898866e-01 4.955748e-02 5.403578e-02 2.035503e-01 < Electronic dipole moment: 16 -3.648722e-02 -4.334761e-02 -4.103097e-02 6.995622e-02 -9.274128e-02 -1.101786e-01 -1.042903e-01 1.778110e-01 < Electronic dipole moment: 17 -2.904778e-02 -1.739819e-01 6.972859e-03 1.765279e-01 -7.383210e-02 -4.422179e-01 1.772324e-02 4.486891e-01 < Electronic dipole moment: 18 1.241067e-01 1.237311e-01 3.546109e-02 1.787998e-01 3.154479e-01 3.144932e-01 9.013312e-02 4.544637e-01 < Electronic dipole moment: 19 5.860464e-02 -1.473557e-02 3.437432e-03 6.052649e-02 1.489582e-01 -3.745410e-02 8.737083e-03 1.538430e-01 < Electronic dipole moment: 20 -3.987248e-03 -1.625041e-02 -1.484296e-03 1.679813e-02 -1.013458e-02 -4.130442e-02 -3.772704e-03 4.269658e-02 < Electronic dipole moment: 21 -1.774311e-02 -3.977928e-02 -8.301181e-03 4.434094e-02 -4.509849e-02 -1.011089e-01 -2.109950e-02 1.127034e-01 < Electronic dipole moment: 22 -1.092676e-01 -5.732396e-02 -2.224296e-02 1.253802e-01 -2.777305e-01 -1.457030e-01 -5.653599e-02 3.186847e-01 < Electronic dipole moment: 23 -5.264461e-02 -2.442751e-02 -3.669197e-02 6.866192e-02 -1.338093e-01 -6.208856e-02 -9.326172e-02 1.745212e-01 < Electronic dipole moment: 24 -5.835220e-02 -4.818075e-02 -2.261236e-02 7.897900e-02 -1.483165e-01 -1.224633e-01 -5.747490e-02 2.007446e-01 < Electronic dipole moment: 25 -4.819660e-02 -1.252342e-01 4.774627e-03 1.342733e-01 -1.225036e-01 -3.183137e-01 1.213589e-02 3.412887e-01 < Electronic dipole moment: 26 -3.313023e-02 -5.594636e-02 -2.422579e-02 6.938656e-02 -8.420865e-02 -1.422015e-01 -6.157582e-02 1.763631e-01 < Electronic dipole moment: 27 -2.411454e-02 -1.331388e-01 3.091163e-03 1.353403e-01 -6.129306e-02 -3.384051e-01 7.856954e-03 3.440009e-01 < Electronic dipole moment: 28 6.317300e-02 7.858511e-02 3.844533e-02 1.079096e-01 1.605698e-01 1.997435e-01 9.771829e-02 2.742790e-01 < Electronic dipole moment: 29 6.733964e-02 6.655759e-02 1.940573e-02 9.664948e-02 1.711603e-01 1.691726e-01 4.932445e-02 2.456585e-01 < Electronic dipole moment: 30 3.583500e-02 3.040800e-02 1.397110e-02 4.903045e-02 9.108350e-02 7.728943e-02 3.551101e-02 1.246230e-01 < Electronic dipole moment: 31 -4.118090e-02 -2.134871e-02 6.033356e-03 4.677644e-02 -1.046714e-01 -5.426303e-02 1.533526e-02 1.188939e-01 < Electronic dipole moment: 32 -2.246869e-03 5.856843e-03 -9.127087e-03 1.107496e-02 -5.710972e-03 1.488661e-02 -2.319875e-02 2.814975e-02 < Electronic dipole moment: 33 1.399700e-02 -9.901607e-03 3.089696e-03 1.742136e-02 3.557682e-02 -2.516738e-02 7.853226e-03 4.428070e-02 < Electronic dipole moment: 34 5.091760e-03 -1.678710e-03 3.501236e-03 6.403338e-03 1.294197e-02 -4.266856e-03 8.899257e-03 1.627567e-02 < Electronic dipole moment: 35 3.927312e-03 -4.586305e-03 6.433148e-03 8.822889e-03 9.982233e-03 -1.165723e-02 1.635144e-02 2.242555e-02 < Electronic dipole moment: 36 -5.309890e-02 -5.200166e-02 -4.227729e-02 8.550459e-02 -1.349640e-01 -1.321751e-01 -1.074582e-01 2.173310e-01 < Electronic dipole moment: 37 -1.202871e-02 -3.967129e-02 -4.046492e-02 5.793023e-02 -3.057393e-02 -1.008344e-01 -1.028516e-01 1.472440e-01 < Electronic dipole moment: 38 5.637368e-03 -1.834307e-01 1.484295e-02 1.841166e-01 1.432876e-02 -4.662344e-01 3.772704e-02 4.679777e-01 < Electronic dipole moment: 39 1.633347e-01 1.395927e-01 4.260485e-02 2.190423e-01 4.151556e-01 3.548094e-01 1.082907e-01 5.567502e-01 < Electronic dipole moment: 40 8.823347e-02 -1.306038e-02 7.166838e-03 8.948230e-02 2.242671e-01 -3.319617e-02 1.821629e-02 2.274414e-01 < Electronic dipole moment: 41 2.651033e-02 -2.396303e-02 3.306035e-03 3.588808e-02 6.738255e-02 -6.090795e-02 8.403104e-03 9.121841e-02 < Electronic dipole moment: 42 2.634971e-02 -1.570954e-02 3.380360e-03 3.086298e-02 6.697429e-02 -3.992967e-02 8.592021e-03 7.844589e-02 < Electronic dipole moment: 43 -8.752182e-02 -7.425391e-02 -4.233609e-02 1.223358e-01 -2.224583e-01 -1.887346e-01 -1.076076e-01 3.109467e-01 < Electronic dipole moment: 44 -6.713423e-02 -6.557887e-02 -5.337823e-02 1.079668e-01 -1.706382e-01 -1.666849e-01 -1.356740e-01 2.744243e-01 < Electronic dipole moment: 45 -4.533889e-02 -2.064295e-01 3.517326e-03 2.113791e-01 -1.152400e-01 -5.246915e-01 8.940152e-03 5.372721e-01 < Electronic dipole moment: 46 1.101078e-01 1.110443e-01 3.100512e-02 1.594236e-01 2.798661e-01 2.822466e-01 7.880718e-02 4.052145e-01 < Electronic dipole moment: 47 -5.072729e-02 -5.709621e-02 -2.224580e-02 7.954943e-02 -1.289359e-01 -1.451241e-01 -5.654320e-02 2.021945e-01 < Electronic dipole moment: 48 3.556136e-02 -3.925874e-02 -4.577276e-03 5.316776e-02 9.038798e-02 -9.978578e-02 -1.163428e-02 1.351390e-01 < Electronic dipole moment: 49 -2.716332e-02 -3.933854e-02 -8.963964e-03 4.863866e-02 -6.904229e-02 -9.998860e-02 -2.278413e-02 1.236272e-01 > Electronic dipole moment: 0 6.599549e+00 -1.529470e-01 -4.060994e-03 6.601322e+00 1.677438e+01 -3.887525e-01 -1.032202e-02 1.677889e+01 > Electronic dipole moment: 1 6.599550e+00 -1.529470e-01 -4.060985e-03 6.601324e+00 1.677439e+01 -3.887525e-01 -1.032200e-02 1.677889e+01 > Electronic dipole moment: 2 6.600339e+00 -1.529501e-01 -4.056068e-03 6.602112e+00 1.677639e+01 -3.887605e-01 -1.030950e-02 1.678090e+01 > Electronic dipole moment: 3 6.600085e+00 -1.529601e-01 -4.064495e-03 6.601859e+00 1.677575e+01 -3.887859e-01 -1.033092e-02 1.678026e+01 > Electronic dipole moment: 4 7.532941e+00 -1.566287e-01 1.812609e-03 7.534569e+00 1.914683e+01 -3.981105e-01 4.607194e-03 1.915097e+01 > Electronic dipole moment: 5 7.702353e+00 -1.851912e-01 -1.325842e-02 7.704590e+00 1.957743e+01 -4.707093e-01 -3.369956e-02 1.958312e+01 > Electronic dipole moment: 6 7.698852e+00 -1.897597e-01 -6.416831e-03 7.701192e+00 1.956853e+01 -4.823213e-01 -1.630996e-02 1.957448e+01 > Electronic dipole moment: 7 6.600069e+00 -1.529673e-01 -4.060248e-03 6.601842e+00 1.677570e+01 -3.888041e-01 -1.032012e-02 1.678021e+01 > Electronic dipole moment: 8 6.609819e+00 -1.533032e-01 -4.021518e-03 6.611598e+00 1.680049e+01 -3.896579e-01 -1.022168e-02 1.680501e+01 > Electronic dipole moment: 9 6.595490e+00 -1.562348e-01 -4.314002e-03 6.597342e+00 1.676407e+01 -3.971094e-01 -1.096510e-02 1.676877e+01 > Electronic dipole moment: 10 6.601512e+00 -1.530072e-01 -4.078418e-03 6.603286e+00 1.677937e+01 -3.889055e-01 -1.036631e-02 1.678388e+01 > Electronic dipole moment: 11 6.601785e+00 -1.530156e-01 -4.063466e-03 6.603559e+00 1.678007e+01 -3.889269e-01 -1.032830e-02 1.678458e+01 > Electronic dipole moment: 12 6.571608e+00 -1.601171e-01 -5.232918e-03 6.573561e+00 1.670337e+01 -4.069771e-01 -1.330075e-02 1.670833e+01 > Electronic dipole moment: 13 6.508249e+00 -5.400331e-01 -2.818033e-02 6.530676e+00 1.654232e+01 -1.372627e+00 -7.162727e-02 1.659933e+01 > Electronic dipole moment: 14 6.599597e+00 -1.542016e-01 -4.139579e-03 6.601400e+00 1.677451e+01 -3.919413e-01 -1.052176e-02 1.677909e+01 > Electronic dipole moment: 15 6.601257e+00 -1.553270e-01 -4.371505e-03 6.603085e+00 1.677872e+01 -3.948019e-01 -1.111126e-02 1.678337e+01 > Electronic dipole moment: 16 6.637166e+00 -2.308869e-01 -2.367890e-03 6.641181e+00 1.687000e+01 -5.868562e-01 -6.018578e-03 1.688020e+01 > Electronic dipole moment: 17 6.724814e+00 -4.434848e-01 2.146221e-03 6.739422e+00 1.709278e+01 -1.127226e+00 5.455150e-03 1.712990e+01 > Electronic dipole moment: 18 6.604362e+00 -1.389435e-01 -3.958228e-03 6.605825e+00 1.678662e+01 -3.531591e-01 -1.006081e-02 1.679033e+01 > Electronic dipole moment: 19 6.637828e+00 -2.457647e-01 -2.108022e-03 6.642376e+00 1.687168e+01 -6.246718e-01 -5.358060e-03 1.688324e+01 > Electronic dipole moment: 20 6.567255e+00 -4.051801e-02 -5.851507e-03 6.567383e+00 1.669230e+01 -1.029865e-01 -1.487305e-02 1.669262e+01 > Electronic dipole moment: 21 6.473272e+00 1.242519e-01 -1.022941e-02 6.474472e+00 1.645342e+01 3.158168e-01 -2.600058e-02 1.645647e+01 > Electronic dipole moment: 22 6.397588e+00 -2.054473e-01 -1.434259e-02 6.400902e+00 1.626105e+01 -5.221949e-01 -3.645522e-02 1.626947e+01 > Electronic dipole moment: 23 6.353994e+00 -6.668390e-01 3.180628e-03 6.388891e+00 1.615025e+01 -1.694936e+00 8.084351e-03 1.623894e+01 > Electronic dipole moment: 24 6.594620e+00 -1.534425e-01 -4.398546e-03 6.596406e+00 1.676185e+01 -3.900120e-01 -1.117999e-02 1.676640e+01 > Electronic dipole moment: 25 6.260523e+00 7.881610e-01 -3.091886e-03 6.309941e+00 1.591267e+01 2.003306e+00 -7.858791e-03 1.603827e+01 > Electronic dipole moment: 26 6.135761e+00 -2.129905e-01 -2.199207e-02 6.139496e+00 1.559555e+01 -5.413679e-01 -5.589828e-02 1.560505e+01 > Electronic dipole moment: 27 6.512391e+00 -1.896954e-01 -6.610330e-03 6.515157e+00 1.655285e+01 -4.821577e-01 -1.680179e-02 1.655988e+01 > Electronic dipole moment: 28 6.534209e+00 -1.808247e-01 -4.759091e-03 6.536712e+00 1.660831e+01 -4.596105e-01 -1.209641e-02 1.661467e+01 > Electronic dipole moment: 29 6.590944e+00 -1.568186e-01 -4.294495e-03 6.592810e+00 1.675251e+01 -3.985931e-01 -1.091552e-02 1.675726e+01 > Electronic dipole moment: 30 6.594839e+00 -1.547912e-01 -4.193536e-03 6.596657e+00 1.676241e+01 -3.934401e-01 -1.065891e-02 1.676703e+01 > Electronic dipole moment: 31 5.565747e+00 -5.344876e-01 -3.017976e-02 5.591434e+00 1.414672e+01 -1.358532e+00 -7.670931e-02 1.421201e+01 > Electronic dipole moment: 32 5.900127e+00 -6.238732e-01 4.604410e-03 5.933021e+00 1.499663e+01 -1.585728e+00 1.170325e-02 1.508024e+01 > Electronic dipole moment: 33 5.741946e+00 7.696642e-01 -1.645295e-03 5.793301e+00 1.459457e+01 1.956292e+00 -4.181923e-03 1.472510e+01 > Electronic dipole moment: 34 5.245357e+00 -6.177866e-01 -3.299268e-02 5.281716e+00 1.333237e+01 -1.570257e+00 -8.385904e-02 1.342479e+01 > Electronic dipole moment: 35 5.252907e+00 -6.181066e-01 -3.275579e-02 5.289250e+00 1.335156e+01 -1.571071e+00 -8.325693e-02 1.344393e+01 > Electronic dipole moment: 36 5.637632e+00 -6.520731e-01 6.801753e-03 5.675222e+00 1.432943e+01 -1.657405e+00 1.728833e-02 1.442498e+01 > Electronic dipole moment: 37 5.645062e+00 -6.544693e-01 7.827503e-03 5.682879e+00 1.434832e+01 -1.663495e+00 1.989553e-02 1.444444e+01 > Electronic dipole moment: 38 5.493540e+00 8.740005e-01 9.999254e-04 5.562631e+00 1.396319e+01 2.221488e+00 2.541557e-03 1.413880e+01 > Electronic dipole moment: 39 5.502356e+00 8.742722e-01 1.231344e-03 5.571380e+00 1.398560e+01 2.222179e+00 3.129764e-03 1.416104e+01 > Electronic dipole moment: 40 5.950881e+00 -5.692623e-01 -2.998693e-02 5.978122e+00 1.512563e+01 -1.446921e+00 -7.621920e-02 1.519487e+01 > Electronic dipole moment: 41 6.256998e+00 -6.462104e-01 6.506046e-03 6.290283e+00 1.590371e+01 -1.642503e+00 1.653672e-02 1.598831e+01 > Electronic dipole moment: 42 6.122851e+00 7.594156e-01 -6.239981e-04 6.169767e+00 1.556274e+01 1.930242e+00 -1.586045e-03 1.568199e+01 > Electronic dipole moment: 43 7.172933e+00 -1.516254e-01 4.733283e-03 7.174537e+00 1.823178e+01 -3.853934e-01 1.203081e-02 1.823586e+01 > Electronic dipole moment: 44 7.333522e+00 -1.710906e-01 -1.024012e-02 7.335525e+00 1.863996e+01 -4.348691e-01 -2.602779e-02 1.864505e+01 > Electronic dipole moment: 45 7.335786e+00 -1.768041e-01 -1.711598e-03 7.337916e+00 1.864571e+01 -4.493913e-01 -4.350450e-03 1.865113e+01 > Electronic dipole moment: 46 5.201173e+00 -3.207575e-01 -4.676590e-02 5.211264e+00 1.322007e+01 -8.152843e-01 -1.188671e-01 1.324571e+01 > Electronic dipole moment: 47 5.599978e+00 -6.254137e-01 -3.313857e-02 5.634890e+00 1.423373e+01 -1.589643e+00 -8.422985e-02 1.432247e+01 > Electronic dipole moment: 48 5.990846e+00 -6.646887e-01 6.994705e-03 6.027611e+00 1.522721e+01 -1.689470e+00 1.777877e-02 1.532066e+01 > Electronic dipole moment: 49 5.849327e+00 8.612340e-01 6.779725e-04 5.912389e+00 1.486751e+01 2.189039e+00 1.723234e-03 1.502780e+01 < Transition dipole moment: 0 -> 1 -1.118801e-01 -1.561396e-01 -2.572400e-02 1.938000e-01 -2.843708e-01 -3.968674e-01 -6.538389e-02 4.925906e-01 < Transition dipole moment: 0 -> 2 3.499928e-02 6.456249e-02 1.359875e+00 1.361857e+00 8.895931e-02 1.641015e-01 3.456458e+00 3.461495e+00 < Transition dipole moment: 0 -> 3 1.620469e-01 1.345283e+00 -7.363024e-02 1.357007e+00 4.118823e-01 3.419370e+00 -1.871494e-01 3.449169e+00 < Transition dipole moment: 0 -> 4 -1.745811e-03 -9.046622e-02 -1.316832e-01 1.597737e-01 -4.437410e-03 -2.299422e-01 -3.347053e-01 4.061043e-01 < Transition dipole moment: 0 -> 5 -2.059816e-02 -1.359122e-02 -1.974154e-02 3.160275e-02 -5.235531e-02 -3.454545e-02 -5.017800e-02 8.032620e-02 < Transition dipole moment: 0 -> 6 -2.348923e-03 2.309156e-03 1.808616e-02 1.838365e-02 -5.970367e-03 5.869290e-03 4.597044e-02 4.672660e-02 < Transition dipole moment: 0 -> 7 -6.270550e-02 -5.347479e-03 1.589116e-01 1.709194e-01 -1.593815e-01 -1.359194e-02 4.039130e-01 4.344340e-01 < Transition dipole moment: 0 -> 8 -1.548309e+00 2.493702e-01 5.130615e-02 1.569102e+00 -3.935411e+00 6.338359e-01 1.304073e-01 3.988259e+00 < Transition dipole moment: 0 -> 9 5.792840e-02 2.825594e-02 6.839973e-01 6.870272e-01 1.472393e-01 7.181945e-02 1.738548e+00 1.746249e+00 < Transition dipole moment: 0 -> 10 -1.559247e-01 -6.352230e-01 2.342925e-02 6.544996e-01 -3.963211e-01 -1.614576e+00 5.955122e-02 1.663572e+00 < Transition dipole moment: 0 -> 11 4.369977e-02 1.173712e-01 -2.539828e-02 1.277918e-01 1.110737e-01 2.983279e-01 -6.455601e-02 3.248144e-01 < Transition dipole moment: 0 -> 12 -1.834986e-02 -1.987798e-02 -2.396847e-01 2.412065e-01 -4.664069e-02 -5.052480e-02 -6.092178e-01 6.130860e-01 < Transition dipole moment: 0 -> 13 1.227423e-03 3.438613e-03 -3.686350e-02 3.704387e-02 3.119799e-03 8.740085e-03 -9.369769e-02 9.415614e-02 < Transition dipole moment: 0 -> 14 -4.024471e-03 7.643453e-03 -4.160009e-03 9.587722e-03 -1.022919e-02 1.942772e-02 -1.057369e-02 2.436956e-02 < Transition dipole moment: 0 -> 15 -2.383985e-03 -1.768426e-03 2.177829e-03 3.681529e-03 -6.059486e-03 -4.494892e-03 5.535491e-03 9.357515e-03 < Transition dipole moment: 0 -> 16 7.446030e-03 -3.663412e-02 -6.123668e-01 6.135068e-01 1.892592e-02 -9.311466e-02 -1.556481e+00 1.559379e+00 < Transition dipole moment: 0 -> 17 -4.666991e-03 -6.666697e-01 4.861225e-02 6.684560e-01 -1.186231e-02 -1.694506e+00 1.235600e-01 1.699046e+00 < Transition dipole moment: 0 -> 18 4.204044e-03 6.230644e-02 1.746173e-02 6.484349e-02 1.068562e-02 1.583672e-01 4.438330e-02 1.648157e-01 < Transition dipole moment: 0 -> 19 -2.320036e-03 -2.435415e-02 -2.688765e-02 3.635179e-02 -5.896945e-03 -6.190209e-02 -6.834160e-02 9.239706e-02 < Transition dipole moment: 0 -> 20 -1.307965e-02 1.722642e-02 -1.333458e-02 2.540941e-02 -3.324517e-02 4.378521e-02 -3.389313e-02 6.458429e-02 < Transition dipole moment: 0 -> 21 4.028411e-01 6.173339e-02 1.869835e-02 4.079725e-01 1.023920e+00 1.569106e-01 4.752646e-02 1.036963e+00 < Transition dipole moment: 0 -> 22 -8.600199e-03 -2.076043e-03 -4.296970e-03 9.835513e-03 -2.185953e-02 -5.276777e-03 -1.092181e-02 2.499939e-02 < Transition dipole moment: 0 -> 23 1.363759e-02 -1.117776e-03 2.588301e-04 1.368577e-02 3.466332e-02 -2.841104e-03 6.578806e-04 3.478577e-02 < Transition dipole moment: 0 -> 24 -2.476506e-03 5.413425e-03 1.716354e-02 1.816660e-02 -6.294652e-03 1.375956e-02 4.362537e-02 4.617490e-02 < Transition dipole moment: 0 -> 25 -1.105248e-03 1.532142e-02 -3.839394e-02 4.135289e-02 -2.809261e-03 3.894316e-02 -9.758768e-02 1.051086e-01 < Transition dipole moment: 0 -> 26 -1.992499e-03 6.151972e-04 2.598706e-03 3.331935e-03 -5.064427e-03 1.563676e-03 6.605253e-03 8.468936e-03 < Transition dipole moment: 0 -> 27 3.347173e-03 4.601544e-02 -1.489651e-01 1.559462e-01 8.507667e-03 1.169596e-01 -3.786315e-01 3.963758e-01 < Transition dipole moment: 0 -> 28 -1.924275e-02 8.936595e-02 7.431797e-01 7.487808e-01 -4.891020e-02 2.271456e-01 1.888975e+00 1.903211e+00 < Transition dipole moment: 0 -> 29 -9.484310e-02 6.245072e-01 -8.087426e-02 6.368242e-01 -2.410672e-01 1.587339e+00 -2.055619e-01 1.618646e+00 < Transition dipole moment: 0 -> 30 1.234615e-01 3.129739e-01 1.491411e-02 3.367756e-01 3.138080e-01 7.955004e-01 3.790791e-02 8.559984e-01 < Transition dipole moment: 0 -> 31 4.295496e-02 1.242162e-01 6.373268e-02 1.460707e-01 1.091806e-01 3.157262e-01 1.619923e-01 3.712748e-01 < Transition dipole moment: 0 -> 32 1.073401e-02 -3.104828e-03 1.969018e-02 2.263984e-02 2.728314e-02 -7.891686e-03 5.004746e-02 5.754474e-02 < Transition dipole moment: 0 -> 33 -5.047837e-03 -4.497866e-02 1.043248e-01 1.137199e-01 -1.283032e-02 -1.143244e-01 2.651672e-01 2.890472e-01 < Transition dipole moment: 0 -> 34 3.304446e-02 3.172204e-01 -1.388026e-01 3.478317e-01 8.399066e-02 8.062941e-01 -3.528012e-01 8.841002e-01 < Transition dipole moment: 0 -> 35 -1.493952e-02 -1.471527e-01 -2.666325e-01 3.049098e-01 -3.797248e-02 -3.740248e-01 -6.777124e-01 7.750036e-01 < Transition dipole moment: 0 -> 36 3.953309e-02 4.857131e-04 1.029679e-03 3.954948e-02 1.004831e-01 1.234560e-03 2.617185e-03 1.005248e-01 < Transition dipole moment: 0 -> 37 2.758925e-02 4.403276e-04 5.786379e-03 2.819295e-02 7.012489e-02 1.119201e-03 1.470751e-02 7.165936e-02 < Transition dipole moment: 0 -> 38 5.691333e-02 1.268334e-03 6.590088e-04 5.693128e-02 1.446593e-01 3.223784e-03 1.675034e-03 1.447049e-01 < Transition dipole moment: 0 -> 39 1.083145e+00 -2.032960e-02 -2.609793e-03 1.083339e+00 2.753080e+00 -5.167271e-02 -6.633434e-03 2.753573e+00 < Transition dipole moment: 0 -> 40 2.791807e-02 3.659556e-04 7.817093e-03 2.899413e-02 7.096068e-02 9.301665e-04 1.986907e-02 7.369574e-02 < Transition dipole moment: 0 -> 41 1.057348e-03 4.705854e-03 2.592465e-03 5.475758e-03 2.687511e-03 1.196109e-02 6.589391e-03 1.391799e-02 < Transition dipole moment: 0 -> 42 8.029644e-02 -5.650830e-03 3.345841e-04 8.049573e-02 2.040932e-01 -1.436298e-02 8.504281e-04 2.045998e-01 < Transition dipole moment: 0 -> 43 1.040213e+00 -1.199939e-02 2.954562e-03 1.040286e+00 2.643957e+00 -3.049942e-02 7.509748e-03 2.644144e+00 < Transition dipole moment: 0 -> 44 -3.748781e-02 -1.814168e-02 -2.384997e-01 2.421086e-01 -9.528452e-02 -4.611156e-02 -6.062058e-01 6.153787e-01 < Transition dipole moment: 0 -> 45 -1.547126e-01 -2.241037e-01 1.375738e-02 2.726678e-01 -3.932402e-01 -5.696150e-01 3.496779e-02 6.930525e-01 < Transition dipole moment: 0 -> 46 3.803772e-02 4.187032e-03 4.175900e-03 3.849464e-02 9.668226e-02 1.064238e-02 1.061408e-02 9.784364e-02 < Transition dipole moment: 0 -> 47 -7.926597e-01 3.567195e-02 4.912320e-03 7.934772e-01 -2.014740e+00 9.066908e-02 1.248587e-02 2.016818e+00 < Transition dipole moment: 0 -> 48 2.413417e-03 -4.424704e-03 -6.947222e-03 8.582918e-03 6.134296e-03 -1.124648e-02 -1.765808e-02 2.181561e-02 < Transition dipole moment: 0 -> 49 -1.109537e-03 5.030936e-03 -3.464002e-03 6.208116e-03 -2.820163e-03 1.278737e-02 -8.804616e-03 1.577946e-02 > Transition dipole moment: 0 -> 1 -1.440834e-03 2.005146e-05 -3.101888e-06 1.440977e-03 -3.662235e-03 5.096573e-05 -7.884213e-06 3.662598e-03 > Transition dipole moment: 0 -> 2 -3.340172e-02 4.210415e-04 -3.373226e-04 3.340608e-02 -8.489872e-02 1.070181e-03 -8.573886e-04 8.490980e-02 > Transition dipole moment: 0 -> 3 -1.076436e-02 -7.793970e-05 -3.228219e-03 1.123828e-02 -2.736028e-02 -1.981030e-04 -8.205317e-03 2.856486e-02 > Transition dipole moment: 0 -> 4 -1.152616e+00 1.631400e-02 -6.964453e-03 1.152752e+00 -2.929658e+00 4.146606e-02 -1.770188e-02 2.930005e+00 > Transition dipole moment: 0 -> 5 6.358452e-02 -8.156375e-02 -1.499012e-01 1.821153e-01 1.616158e-01 -2.073144e-01 -3.810108e-01 4.628911e-01 > Transition dipole moment: 0 -> 6 6.557191e-02 -1.566312e-01 7.166443e-02 1.843063e-01 1.666672e-01 -3.981169e-01 1.821528e-01 4.684599e-01 > Transition dipole moment: 0 -> 7 -2.958893e-02 6.320467e-04 -1.694316e-03 2.964414e-02 -7.520758e-02 1.606503e-03 -4.306523e-03 7.534791e-02 > Transition dipole moment: 0 -> 8 -1.295670e-01 2.611974e-04 6.514913e-04 1.295689e-01 -3.293265e-01 6.638977e-04 1.655926e-03 3.293313e-01 > Transition dipole moment: 0 -> 9 6.482244e-02 -1.197007e-04 -9.150186e-04 6.482901e-02 1.647622e-01 -3.042488e-04 -2.325746e-03 1.647789e-01 > Transition dipole moment: 0 -> 10 1.340158e-03 -1.443982e-03 -8.374052e-03 8.602665e-03 3.406341e-03 -3.670236e-03 -2.128472e-02 2.186580e-02 > Transition dipole moment: 0 -> 11 6.062766e-03 -6.125779e-03 2.191071e-03 8.892868e-03 1.541002e-02 -1.557018e-02 5.569148e-03 2.260342e-02 > Transition dipole moment: 0 -> 12 -1.133273e-03 -2.472445e-03 -3.743559e-02 3.753426e-02 -2.880494e-03 -6.284330e-03 -9.515180e-02 9.540259e-02 > Transition dipole moment: 0 -> 13 1.558006e-01 6.443225e-01 -2.877275e-02 6.635157e-01 3.960058e-01 1.637705e+00 -7.313305e-02 1.686489e+00 > Transition dipole moment: 0 -> 14 2.827346e-03 4.187837e-02 -7.678443e-03 4.267025e-02 7.186397e-03 1.064442e-01 -1.951666e-02 1.084570e-01 > Transition dipole moment: 0 -> 15 -1.003703e-02 9.941784e-02 -1.338481e-03 9.993218e-02 -2.551160e-02 2.526950e-01 -3.402079e-03 2.540023e-01 > Transition dipole moment: 0 -> 16 2.937741e-02 -2.430618e-02 1.151123e-01 1.212628e-01 7.466993e-02 -6.178016e-02 2.925864e-01 3.082194e-01 > Transition dipole moment: 0 -> 17 -4.093649e-02 1.424963e-02 2.204777e-01 2.246982e-01 -1.040502e-01 3.621895e-02 5.603985e-01 5.711259e-01 > Transition dipole moment: 0 -> 18 6.363059e-02 -5.724442e-02 4.134783e-02 9.505482e-02 1.617329e-01 -1.455008e-01 1.050957e-01 2.416053e-01 > Transition dipole moment: 0 -> 19 3.465725e-02 -4.099404e-02 1.131155e-01 1.252069e-01 8.808997e-02 -1.041965e-01 2.875110e-01 3.182441e-01 > Transition dipole moment: 0 -> 20 -1.106793e-01 1.348069e-01 3.999059e-02 1.789471e-01 -2.813188e-01 3.426451e-01 1.016460e-01 4.548382e-01 > Transition dipole moment: 0 -> 21 -1.766156e-01 2.399102e-01 6.099247e-03 2.979718e-01 -4.489121e-01 6.097911e-01 1.550274e-02 7.573689e-01 > Transition dipole moment: 0 -> 22 3.944648e-01 -6.450829e-02 -6.837920e-03 3.997631e-01 1.002630e+00 -1.639638e-01 -1.738026e-02 1.016097e+00 > Transition dipole moment: 0 -> 23 -9.075891e-03 4.298491e-05 1.467362e-01 1.470166e-01 -2.306862e-02 1.092568e-04 3.729662e-01 3.736789e-01 > Transition dipole moment: 0 -> 24 1.534129e-02 -1.198291e-03 -2.078178e-02 2.585872e-02 3.899367e-02 -3.045753e-03 -5.282203e-02 6.572632e-02 > Transition dipole moment: 0 -> 25 4.833035e-02 -7.788645e-02 -6.967900e-03 9.192755e-02 1.228435e-01 -1.979676e-01 -1.771064e-02 2.336566e-01 > Transition dipole moment: 0 -> 26 2.332655e-01 -1.047153e-01 -7.958059e-03 2.558151e-01 5.929018e-01 -2.661597e-01 -2.022737e-02 6.502174e-01 > Transition dipole moment: 0 -> 27 7.478034e-02 1.660747e-02 1.294861e-03 7.661321e-02 1.900727e-01 4.221198e-02 3.291209e-03 1.947314e-01 > Transition dipole moment: 0 -> 28 3.412409e-03 -3.130058e-03 -8.597866e-02 8.610326e-02 8.673480e-03 -7.955816e-03 -2.185360e-01 2.188527e-01 > Transition dipole moment: 0 -> 29 2.110936e-02 3.313042e-03 7.294581e-03 2.257857e-02 5.365464e-02 8.420913e-03 1.854098e-02 5.738902e-02 > Transition dipole moment: 0 -> 30 1.289406e-02 -4.582859e-04 -1.667026e-02 2.107995e-02 3.277345e-02 -1.164847e-03 -4.237158e-02 5.357991e-02 > Transition dipole moment: 0 -> 31 2.991442e-01 -7.134972e-03 4.765501e-03 2.992672e-01 7.603489e-01 -1.813529e-02 1.211270e-02 7.606616e-01 > Transition dipole moment: 0 -> 32 -5.655379e-03 -2.613977e-04 8.271298e-02 8.290651e-02 -1.437454e-02 -6.644067e-04 2.102355e-01 2.107274e-01 > Transition dipole moment: 0 -> 33 8.898037e-02 -6.712138e-02 -1.681586e-03 1.114702e-01 2.261656e-01 -1.706056e-01 -4.274166e-03 2.833291e-01 > Transition dipole moment: 0 -> 34 -8.601122e-05 4.757969e-03 -1.219913e-01 1.220840e-01 -2.186187e-04 1.209355e-02 -3.100709e-01 3.103068e-01 > Transition dipole moment: 0 -> 35 1.885564e-02 3.623345e-02 2.200719e-02 4.639736e-02 4.792626e-02 9.209627e-02 5.593672e-02 1.179303e-01 > Transition dipole moment: 0 -> 36 -6.668784e-02 -2.833063e-02 4.688987e-03 7.260771e-02 -1.695036e-01 -7.200930e-02 1.191822e-02 1.845504e-01 > Transition dipole moment: 0 -> 37 1.812149e-02 7.058098e-03 1.405518e-02 2.399486e-02 4.606025e-02 1.793990e-02 3.572470e-02 6.098886e-02 > Transition dipole moment: 0 -> 38 6.293609e-03 -3.339947e-03 4.875527e-04 7.141601e-03 1.599676e-02 -8.489301e-03 1.239236e-03 1.815214e-02 > Transition dipole moment: 0 -> 39 -2.980455e-02 1.955743e-02 4.583314e-04 3.565129e-02 -7.575563e-02 4.971005e-02 1.164963e-03 9.061656e-02 > Transition dipole moment: 0 -> 40 -6.359643e-01 -5.162024e-02 6.500791e-03 6.380889e-01 -1.616460e+00 -1.312056e-01 1.652337e-02 1.621861e+00 > Transition dipole moment: 0 -> 41 1.737962e-02 8.818569e-04 -1.939410e-01 1.947202e-01 4.417461e-02 2.241457e-03 -4.929491e-01 4.949295e-01 > Transition dipole moment: 0 -> 42 -2.925045e-01 2.813005e-01 1.188636e-03 4.058205e-01 -7.434724e-01 7.149948e-01 3.021212e-03 1.031493e+00 > Transition dipole moment: 0 -> 43 4.111386e-01 -1.208388e-02 -3.945974e-03 4.113351e-01 1.045010e+00 -3.071417e-02 -1.002967e-02 1.045510e+00 > Transition dipole moment: 0 -> 44 -3.619537e-03 2.359330e-02 1.539386e-01 1.557782e-01 -9.199947e-03 5.996820e-02 3.912730e-01 3.959487e-01 > Transition dipole moment: 0 -> 45 -1.214364e-02 1.531808e-01 -3.511276e-02 1.576221e-01 -3.086606e-02 3.893468e-01 -8.924776e-02 4.006355e-01 > Transition dipole moment: 0 -> 46 1.341803e-02 1.546733e-02 5.063390e-01 5.067529e-01 3.410525e-02 3.931403e-02 1.286986e+00 1.288038e+00 > Transition dipole moment: 0 -> 47 -4.213283e-01 -4.526257e-02 2.415355e-03 4.237595e-01 -1.070910e+00 -1.150460e-01 6.139222e-03 1.077089e+00 > Transition dipole moment: 0 -> 48 1.131515e-02 8.095317e-04 -1.455004e-01 1.459419e-01 2.876025e-02 2.057625e-03 -3.698252e-01 3.709475e-01 > Transition dipole moment: 0 -> 49 -1.437750e-01 2.066287e-01 -1.262513e-03 2.517305e-01 -3.654396e-01 5.251978e-01 -3.208987e-03 6.398353e-01 < Core kinetic: 1.637060e-06 4.454702e-05 < Core repulsion: 2.185487e+01 5.947059e+02 > Core kinetic: 2.073752e-03 5.643012e-02 > Core repulsion: 2.185189e+01 5.946248e+02 < (inc. core rep.): -1.185671e+01 -3.226401e+02 < Total: -1.185671e+01 -3.226400e+02 < Error: -1.769107e-07 -4.814023e-06 > (inc. core rep.): 4.087408e+00 1.112249e+02 > Total: 4.089481e+00 1.112813e+02 > Error: 1.507187e-03 4.101297e-02 < Atom coordinates: 0 C 4.709075e-06 3.779212e-02 -4.591749e-07 2.491935e-06 1.999873e-02 -2.429849e-07 < Atom coordinates: 1 C 2.822868e+00 -2.834450e-02 3.779465e-03 1.493797e+00 -1.499926e-02 2.000007e-03 < Atom coordinates: 2 H -6.614189e-01 1.967410e+00 1.889422e-03 -3.500078e-01 1.041108e+00 9.998393e-04 < Atom coordinates: 3 H -6.956145e-01 -9.835966e-01 -1.738539e+00 -3.681033e-01 -5.204969e-01 -9.199953e-01 < Atom coordinates: 4 H -6.992077e-01 -9.841671e-01 1.703774e+00 -3.700048e-01 -5.207988e-01 9.015982e-01 < Atom coordinates: 5 H 3.499595e+00 9.826567e-01 -1.702077e+00 1.851906e+00 5.199995e-01 -9.007002e-01 < Atom coordinates: 6 H 3.458211e+00 9.902156e-01 1.719651e+00 1.830006e+00 5.239995e-01 9.100003e-01 < Atom coordinates: 7 H 3.514903e+00 -1.965514e+00 7.190605e-08 1.860006e+00 -1.040105e+00 3.805104e-08 > Atom coordinates: 0 C -4.535980e-06 3.779801e-02 -1.727175e-07 -2.400337e-06 2.000184e-02 -9.139814e-08 > Atom coordinates: 1 C 2.822901e+00 -2.834729e-02 3.779437e-03 1.493815e+00 -1.500074e-02 1.999992e-03 > Atom coordinates: 2 H -6.617502e-01 1.967823e+00 1.887633e-03 -3.501831e-01 1.041327e+00 9.988922e-04 > Atom coordinates: 3 H -6.959640e-01 -9.838286e-01 -1.738881e+00 -3.682883e-01 -5.206197e-01 -9.201764e-01 > Atom coordinates: 4 H -6.995605e-01 -9.844037e-01 1.704111e+00 -3.701915e-01 -5.209240e-01 9.017766e-01 > Atom coordinates: 5 H 3.499849e+00 9.829937e-01 -1.702638e+00 1.852040e+00 5.201778e-01 -9.009970e-01 > Atom coordinates: 6 H 3.458452e+00 9.905546e-01 1.720216e+00 1.830134e+00 5.241789e-01 9.102992e-01 > Atom coordinates: 7 H 3.515161e+00 -1.966171e+00 -3.699594e-07 1.860143e+00 -1.040453e+00 -1.957741e-07 < Atom momenta: 0 C 1.196906e-03 -6.113060e-04 -1.167022e-04 9.973065e-02 -5.093627e-02 -9.724057e-03 < Atom momenta: 1 C -1.304521e-03 3.547401e-04 3.137532e-06 -1.086975e-01 2.955826e-02 2.614307e-04 < Atom momenta: 2 H -3.139697e-04 3.386537e-04 -6.474229e-06 -2.616111e-02 2.821788e-02 -5.394566e-04 < Atom momenta: 3 H -1.336359e-04 1.242462e-04 1.879126e-04 -1.113503e-02 1.035265e-02 1.565757e-02 < Atom momenta: 4 H -1.920787e-04 4.772695e-05 -7.078632e-05 -1.600470e-02 3.976786e-03 -5.898177e-03 < Atom momenta: 5 H 2.344977e-04 -1.893668e-05 -8.939471e-06 1.953921e-02 -1.577874e-03 -7.448697e-04 < Atom momenta: 6 H 2.566176e-04 -1.948295e-05 1.031864e-05 2.138233e-02 -1.623391e-03 8.597870e-04 < Atom momenta: 7 H 2.561834e-04 -2.156414e-04 1.533405e-06 2.134615e-02 -1.796803e-02 1.277690e-04 > Atom momenta: 0 C -1.150913e-03 8.862088e-04 -4.373568e-05 -9.589829e-02 7.384218e-02 -3.644218e-03 > Atom momenta: 1 C 7.007835e-03 -3.565684e-04 -3.781031e-06 5.839186e-01 -2.971059e-02 -3.150495e-04 > Atom momenta: 2 H -7.377566e-03 9.139871e-03 -4.464364e-05 -6.147260e-01 7.615677e-01 -3.719873e-03 > Atom momenta: 3 H -7.585053e-03 -4.820936e-03 -7.103878e-03 -6.320146e-01 -4.016982e-01 -5.919213e-01 > Atom momenta: 4 H -7.714164e-03 -4.994006e-03 7.114984e-03 -6.427726e-01 -4.161190e-01 5.928467e-01 > Atom momenta: 5 H 5.645373e-03 7.163996e-03 -1.196402e-02 4.703933e-01 5.969305e-01 -9.968865e-01 > Atom momenta: 6 H 5.401707e-03 7.206708e-03 1.205297e-02 4.500901e-01 6.004895e-01 1.004298e+00 > Atom momenta: 7 H 5.772781e-03 -1.422527e-02 -7.895837e-06 4.810094e-01 -1.185302e+00 -6.579103e-04 < Energy of MO: 0 occ -1.267340e+00 -3.448636e+01 < Energy of MO: 1 occ -8.274415e-01 -2.251601e+01 < Energy of MO: 2 occ -5.676764e-01 -1.544738e+01 < Energy of MO: 3 occ -5.623196e-01 -1.530162e+01 < Energy of MO: 4 occ -4.990295e-01 -1.357939e+01 < Energy of MO: 5 occ -4.428038e-01 -1.204940e+01 < Energy of MO: 6 occ -4.364690e-01 -1.187702e+01 < Energy of MO: 7 unocc 1.458229e-01 3.968074e+00 < Energy of MO: 8 unocc 1.466710e-01 3.991154e+00 < Energy of MO: 9 unocc 1.509490e-01 4.107563e+00 < Energy of MO: 10 unocc 1.540644e-01 4.192339e+00 < Energy of MO: 11 unocc 1.736432e-01 4.725109e+00 < Energy of MO: 12 unocc 1.783157e-01 4.852257e+00 < Energy of MO: 13 unocc 1.840218e-01 5.007529e+00 > Energy of MO: 0 occ -3.507662e+00 -9.544912e+01 > Energy of MO: 1 occ -3.063622e+00 -8.336605e+01 > Energy of MO: 2 occ -2.783818e+00 -7.575214e+01 > Energy of MO: 3 occ -2.781981e+00 -7.570216e+01 > Energy of MO: 4 occ -2.687542e+00 -7.313234e+01 > Energy of MO: 5 occ -2.629061e+00 -7.154096e+01 > Energy of MO: 6 occ -2.561341e+00 -6.969820e+01 > Energy of MO: 7 unocc -2.500819e+00 -6.805129e+01 > Energy of MO: 8 unocc -2.481714e+00 -6.753141e+01 > Energy of MO: 9 unocc -2.479714e+00 -6.747700e+01 > Energy of MO: 10 unocc -2.418073e+00 -6.579964e+01 > Energy of MO: 11 unocc -2.078761e+00 -5.656642e+01 > Energy of MO: 12 unocc -2.022442e+00 -5.503389e+01 > Energy of MO: 13 unocc -2.003369e+00 -5.451487e+01 < Electronic energy(SCF): -1.212596e+01 -3.299668e+02 > Electronic energy(SCF): 4.129625e+00 1.123737e+02 < Core repulsion energy: 2.185480e+01 5.947040e+02 > Core repulsion energy: 2.184288e+01 5.943799e+02 < Total Dipole moment(SCF): -1.752533e-02 -3.266335e-02 -1.361729e-02 3.949003e-02 -4.454495e-02 -8.302197e-02 -3.461171e-02 1.003737e-01 > Total Dipole moment(SCF): 6.578201e+00 -1.645469e-01 -1.818947e-02 6.580284e+00 1.672012e+01 -4.182365e-01 -4.623303e-02 1.672542e+01 < Electronic Dipole moment(SCF): 1.014817e-02 -2.135974e-02 5.129543e-04 2.365348e-02 2.579408e-02 -5.429107e-02 1.303800e-03 6.012116e-02 > Electronic Dipole moment(SCF): 6.606618e+00 -1.531453e-01 -4.050993e-03 6.608394e+00 1.679235e+01 -3.892566e-01 -1.029660e-02 1.679687e+01 < Core Dipole moment: -2.767350e-02 -1.130361e-02 -1.413025e-02 3.306445e-02 -7.033903e-02 -2.873091e-02 -3.591551e-02 8.404147e-02 > Core Dipole moment: -2.841692e-02 -1.140160e-02 -1.413848e-02 3.372557e-02 -7.222862e-02 -2.897998e-02 -3.593644e-02 8.572187e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.174073e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.159646e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 4.160371e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 3.677045e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 3.744799e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 3.752700e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 3.744293e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 4.257983e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -6.684824e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.526014e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Excitation energies: 1 2.692462e-01 7.326622e+00 -6.092490e-01 (6 -> 8) < Excitation energies: 2 2.853596e-01 7.765091e+00 8.574730e-01 (6 -> 7) < Excitation energies: 3 2.895754e-01 7.879810e+00 -7.898905e-01 (5 -> 7) < Excitation energies: 4 2.934324e-01 7.984765e+00 7.666800e-01 (6 -> 10) < Excitation energies: 5 2.951237e-01 8.030788e+00 5.756147e-01 (6 -> 12) < Excitation energies: 6 3.012313e-01 8.196986e+00 5.902250e-01 (5 -> 13) < Excitation energies: 7 3.232214e-01 8.795372e+00 7.110973e-01 (6 -> 9) < Excitation energies: 8 3.247646e-01 8.837365e+00 8.511324e-01 (4 -> 7) < Excitation energies: 9 3.350528e-01 9.117323e+00 8.498183e-01 (6 -> 11) < Excitation energies: 10 3.402911e-01 9.259865e+00 8.919568e-01 (5 -> 11) < Excitation energies: 11 3.425893e-01 9.322404e+00 5.911465e-01 (5 -> 9) < Excitation energies: 12 3.464657e-01 9.427887e+00 5.805850e-01 (5 -> 8) < Excitation energies: 13 3.490822e-01 9.499086e+00 6.903138e-01 (5 -> 12) < Excitation energies: 14 3.606830e-01 9.814763e+00 5.942053e-01 (6 -> 12) < Excitation energies: 15 3.618369e-01 9.846163e+00 6.408448e-01 (6 -> 13) < Excitation energies: 16 3.879950e-01 1.055797e+01 8.834344e-01 (4 -> 8) < Excitation energies: 17 3.940785e-01 1.072351e+01 8.999773e-01 (4 -> 9) < Excitation energies: 18 4.002216e-01 1.089067e+01 8.969332e-01 (4 -> 10) < Excitation energies: 19 4.018564e-01 1.093516e+01 9.720226e-01 (4 -> 12) < Excitation energies: 20 4.052629e-01 1.102785e+01 9.666149e-01 (4 -> 13) < Excitation energies: 21 4.123079e-01 1.121956e+01 8.585620e-01 (4 -> 11) < Excitation energies: 22 4.336866e-01 1.180131e+01 -7.761903e-01 (3 -> 7) < Excitation energies: 23 4.391930e-01 1.195114e+01 7.675996e-01 (2 -> 7) < Excitation energies: 24 4.635287e-01 1.261336e+01 8.271781e-01 (3 -> 8) < Excitation energies: 25 4.691276e-01 1.276571e+01 7.570984e-01 (3 -> 9) < Excitation energies: 26 4.719771e-01 1.284325e+01 7.528882e-01 (2 -> 8) < Excitation energies: 27 4.755737e-01 1.294112e+01 8.428772e-01 (2 -> 9) < Excitation energies: 28 4.765293e-01 1.296713e+01 8.270167e-01 (3 -> 10) < Excitation energies: 29 4.811584e-01 1.309309e+01 6.628305e-01 (2 -> 10) < Excitation energies: 30 4.873710e-01 1.326215e+01 5.359614e-01 (3 -> 12) < Excitation energies: 31 4.887763e-01 1.330039e+01 7.907124e-01 (3 -> 11) < Excitation energies: 32 4.931929e-01 1.342057e+01 8.266346e-01 (2 -> 11) < Excitation energies: 33 4.949773e-01 1.346913e+01 -7.421190e-01 (2 -> 12) < Excitation energies: 34 5.032814e-01 1.369509e+01 7.212129e-01 (2 -> 13) < Excitation energies: 35 5.036362e-01 1.370475e+01 6.325931e-01 (3 -> 13) < Excitation energies: 36 7.092501e-01 1.929983e+01 9.176653e-01 (1 -> 7) < Excitation energies: 37 7.140425e-01 1.943024e+01 9.309595e-01 (1 -> 8) < Excitation energies: 38 7.171625e-01 1.951514e+01 9.464165e-01 (1 -> 9) < Excitation energies: 39 7.269518e-01 1.978152e+01 9.549076e-01 (1 -> 10) < Excitation energies: 40 7.439517e-01 2.024412e+01 9.833060e-01 (1 -> 12) < Excitation energies: 41 7.468243e-01 2.032229e+01 9.740880e-01 (1 -> 11) < Excitation energies: 42 7.477806e-01 2.034831e+01 9.753268e-01 (1 -> 13) < Excitation energies: 43 1.107620e+00 3.014010e+01 -7.758174e-01 (0 -> 7) < Excitation energies: 44 1.149002e+00 3.126619e+01 9.357488e-01 (0 -> 8) < Excitation energies: 45 1.152988e+00 3.137466e+01 9.467030e-01 (0 -> 9) < Excitation energies: 46 1.162340e+00 3.162912e+01 9.559957e-01 (0 -> 10) < Excitation energies: 47 1.171338e+00 3.187398e+01 8.386143e-01 (0 -> 11) < Excitation energies: 48 1.176325e+00 3.200968e+01 9.933806e-01 (0 -> 12) < Excitation energies: 49 1.181415e+00 3.214820e+01 9.928427e-01 (0 -> 13) > Excitation energies: 1 -5.296334e-02 -1.441217e+00 1.218119e-03 (6 -> 7) > Excitation energies: 2 -3.803349e-02 -1.034952e+00 2.841251e-02 (6 -> 7) > Excitation energies: 3 -1.777442e-02 -4.836704e-01 2.076866e-02 (6 -> 8) > Excitation energies: 4 2.737765e-02 7.449899e-01 9.724159e-01 (6 -> 7) > Excitation energies: 5 4.177760e-02 1.136836e+00 9.443567e-01 (6 -> 8) > Excitation energies: 6 4.285636e-02 1.166190e+00 9.445177e-01 (6 -> 9) > Excitation energies: 7 8.172117e-02 2.223764e+00 2.226271e-02 (6 -> 7) > Excitation energies: 8 8.459895e-02 2.302073e+00 9.600107e-02 (6 -> 7) > Excitation energies: 9 1.543620e-01 4.200438e+00 8.899333e-02 (6 -> 11) > Excitation energies: 10 1.907269e-01 5.189985e+00 3.825517e-02 (6 -> 8) > Excitation energies: 11 1.922984e-01 5.232748e+00 3.990911e-02 (6 -> 9) > Excitation energies: 12 2.037154e-01 5.543423e+00 1.610518e-01 (6 -> 10) > Excitation energies: 13 2.585634e-01 7.035925e+00 9.192826e-01 (5 -> 11) > Excitation energies: 14 2.778837e-01 7.561660e+00 5.386957e-02 (5 -> 11) > Excitation energies: 15 2.808552e-01 7.642520e+00 1.101065e-01 (5 -> 11) > Excitation energies: 16 2.986783e-01 8.127516e+00 3.519424e-01 (5 -> 12) > Excitation energies: 17 2.999874e-01 8.163138e+00 7.148250e-01 (5 -> 12) > Excitation energies: 18 3.007996e-01 8.185240e+00 -1.584006e-01 (5 -> 13) > Excitation energies: 19 3.010460e-01 8.191943e+00 4.742309e-01 (5 -> 12) > Excitation energies: 20 3.026504e-01 8.235602e+00 3.340654e-01 (5 -> 13) > Excitation energies: 21 3.031868e-01 8.250198e+00 6.150731e-01 (5 -> 13) > Excitation energies: 22 3.392407e-01 9.231283e+00 5.643775e-01 (6 -> 11) > Excitation energies: 23 3.491935e-01 9.502113e+00 9.269742e-01 (6 -> 12) > Excitation energies: 24 3.624496e-01 9.862835e+00 8.832116e-02 (5 -> 10) > Excitation energies: 25 3.682689e-01 1.002119e+01 8.811710e-01 (6 -> 13) > Excitation energies: 26 4.117588e-01 1.120462e+01 6.105740e-01 (6 -> 11) > Excitation energies: 27 4.885738e-01 1.329488e+01 2.639999e-01 (4 -> 11) > Excitation energies: 28 5.310790e-01 1.445151e+01 1.716217e-01 (4 -> 12) > Excitation energies: 29 5.482844e-01 1.491970e+01 8.413011e-02 (4 -> 11) > Excitation energies: 30 5.493919e-01 1.494983e+01 4.483698e-02 (4 -> 11) > Excitation energies: 31 5.599679e-01 1.523763e+01 9.228742e-01 (4 -> 11) > Excitation energies: 32 5.871574e-01 1.597749e+01 9.213105e-01 (4 -> 12) > Excitation energies: 33 6.042963e-01 1.644387e+01 9.248553e-01 (4 -> 13) > Excitation energies: 34 6.964970e-01 1.895280e+01 7.343762e-01 (3 -> 11) > Excitation energies: 35 7.018545e-01 1.909858e+01 7.332422e-01 (2 -> 11) > Excitation energies: 36 7.546459e-01 2.053512e+01 7.946517e-01 (3 -> 12) > Excitation energies: 37 7.581019e-01 2.062917e+01 7.937644e-01 (2 -> 12) > Excitation energies: 38 7.716721e-01 2.099844e+01 -7.291110e-01 (3 -> 13) > Excitation energies: 39 7.772748e-01 2.115089e+01 7.278066e-01 (2 -> 13) > Excitation energies: 40 8.678281e-01 2.361499e+01 9.339976e-01 (1 -> 11) > Excitation energies: 41 8.916479e-01 2.426317e+01 9.436854e-01 (1 -> 12) > Excitation energies: 42 9.106787e-01 2.478103e+01 9.221090e-01 (1 -> 13) > Excitation energies: 43 9.786064e-01 2.662945e+01 9.746703e-01 (0 -> 7) > Excitation energies: 44 1.008690e+00 2.744806e+01 9.933970e-01 (0 -> 8) > Excitation energies: 45 1.010312e+00 2.749220e+01 9.940625e-01 (0 -> 9) > Excitation energies: 46 1.044378e+00 2.841920e+01 9.849805e-01 (0 -> 10) > Excitation energies: 47 1.381684e+00 3.759784e+01 9.849846e-01 (0 -> 11) > Excitation energies: 48 1.426962e+00 3.882991e+01 9.786820e-01 (0 -> 12) > Excitation energies: 49 1.445435e+00 3.933261e+01 9.771375e-01 (0 -> 13) < Total dipole moment: 0 -1.752533e-02 -3.266335e-02 -1.361729e-02 3.949003e-02 -4.454495e-02 -8.302197e-02 -3.461171e-02 1.003737e-01 < Total dipole moment: 1 -2.479440e-02 -8.182268e-02 -1.655925e-02 8.708572e-02 -6.302108e-02 -2.079726e-01 -4.208943e-02 2.213499e-01 < Total dipole moment: 2 -3.877291e-02 -3.841954e-02 -3.552311e-02 6.512519e-02 -9.855091e-02 -9.765275e-02 -9.029075e-02 1.655318e-01 < Total dipole moment: 3 -9.125542e-02 -5.137085e-02 -4.022639e-02 1.121815e-01 -2.319482e-01 -1.305717e-01 -1.022453e-01 2.851369e-01 < Total dipole moment: 4 1.041996e-01 8.502880e-02 2.359739e-02 1.365441e-01 2.648490e-01 2.161217e-01 5.997859e-02 3.470606e-01 < Total dipole moment: 5 6.128432e-02 4.033709e-02 9.202213e-03 7.394275e-02 1.557692e-01 1.025267e-01 2.338970e-02 1.879438e-01 < Total dipole moment: 6 1.577666e-02 2.962329e-02 5.739931e-03 3.404980e-02 4.010028e-02 7.529490e-02 1.458945e-02 8.654598e-02 < Total dipole moment: 7 -1.877229e-02 -1.125935e-01 -9.669096e-03 1.145565e-01 -4.771442e-02 -2.861841e-01 -2.457640e-02 2.911735e-01 < Total dipole moment: 8 -1.018868e-01 -6.561426e-02 -5.443251e-02 1.328498e-01 -2.589706e-01 -1.667749e-01 -1.383537e-01 3.376705e-01 < Total dipole moment: 9 1.870963e-02 -1.613975e-02 -4.867478e-03 2.518400e-02 4.755513e-02 -4.102315e-02 -1.237190e-02 6.401135e-02 < Total dipole moment: 10 -3.566049e-02 -3.169890e-02 -5.684882e-03 4.805006e-02 -9.063994e-02 -8.057059e-02 -1.444953e-02 1.221311e-01 < Total dipole moment: 11 -4.598670e-02 -1.013249e-01 -1.989538e-02 1.130369e-01 -1.168866e-01 -2.575424e-01 -5.056902e-02 2.873113e-01 < Total dipole moment: 12 -2.256181e-02 -8.365146e-02 -1.784709e-02 8.845971e-02 -5.734640e-02 -2.126208e-01 -4.536278e-02 2.248422e-01 < Total dipole moment: 13 1.789515e-02 -2.106293e-02 -2.125684e-03 2.772006e-02 4.548493e-02 -5.353665e-02 -5.402950e-03 7.045739e-02 < Total dipole moment: 14 4.503721e-02 1.919966e-02 8.376533e-03 4.967034e-02 1.144732e-01 4.880067e-02 2.129103e-02 1.262494e-01 < Total dipole moment: 15 4.700814e-02 8.149854e-03 7.117116e-03 4.823732e-02 1.194828e-01 2.071487e-02 1.808991e-02 1.226071e-01 < Total dipole moment: 16 -6.412095e-02 -5.463150e-02 -5.516522e-02 1.006941e-01 -1.629792e-01 -1.388595e-01 -1.402160e-01 2.559389e-01 < Total dipole moment: 17 -5.665083e-02 -1.850481e-01 -7.207541e-03 1.936597e-01 -1.439921e-01 -4.703454e-01 -1.831975e-02 4.922338e-01 < Total dipole moment: 18 9.630268e-02 1.121599e-01 2.132680e-02 1.493616e-01 2.447770e-01 2.850820e-01 5.420732e-02 3.796393e-01 < Total dipole moment: 19 3.090334e-02 -2.606106e-02 -1.070719e-02 4.181912e-02 7.854847e-02 -6.624061e-02 -2.721496e-02 1.062936e-01 < Total dipole moment: 20 -3.161216e-02 -2.757692e-02 -1.561195e-02 4.476102e-02 -8.035012e-02 -7.009356e-02 -3.968163e-02 1.137712e-01 < Total dipole moment: 21 -4.538873e-02 -5.105733e-02 -2.241449e-02 7.189851e-02 -1.153667e-01 -1.297748e-01 -5.697197e-02 1.827478e-01 < Total dipole moment: 22 -1.367753e-01 -6.855038e-02 -3.629781e-02 1.572392e-01 -3.476482e-01 -1.742377e-01 -9.225985e-02 3.996623e-01 < Total dipole moment: 23 -8.020058e-02 -3.567145e-02 -5.074299e-02 1.013876e-01 -2.038496e-01 -9.066781e-02 -1.289758e-01 2.577015e-01 < Total dipole moment: 24 -8.596502e-02 -5.946453e-02 -3.675044e-02 1.107999e-01 -2.185013e-01 -1.511438e-01 -9.341033e-02 2.816252e-01 < Total dipole moment: 25 -7.582201e-02 -1.364081e-01 -9.407901e-03 1.563479e-01 -1.927204e-01 -3.467150e-01 -2.391250e-02 3.973968e-01 < Total dipole moment: 26 -6.077699e-02 -6.722211e-02 -3.836748e-02 9.841097e-02 -1.544797e-01 -1.708616e-01 -9.752041e-02 2.501358e-01 < Total dipole moment: 27 -5.179214e-02 -1.444001e-01 -1.110448e-02 1.538087e-01 -1.316425e-01 -3.670284e-01 -2.822477e-02 3.909427e-01 < Total dipole moment: 28 3.551069e-02 6.729557e-02 2.433609e-02 7.988710e-02 9.025919e-02 1.710483e-01 6.185619e-02 2.030528e-01 < Total dipole moment: 29 3.961408e-02 5.512639e-02 5.276097e-03 6.808841e-02 1.006890e-01 1.401173e-01 1.341050e-02 1.730635e-01 < Total dipole moment: 30 8.182709e-03 1.904658e-02 -1.588521e-04 2.073051e-02 2.079838e-02 4.841158e-02 -4.037619e-04 5.269171e-02 < Total dipole moment: 31 -6.887711e-02 -3.268746e-02 -8.085668e-03 7.666749e-02 -1.750682e-01 -8.308325e-02 -2.055172e-02 1.948694e-01 < Total dipole moment: 32 -2.990535e-02 -5.450018e-03 -2.322829e-02 3.825684e-02 -7.601182e-02 -1.385257e-02 -5.904043e-02 9.723921e-02 < Total dipole moment: 33 -1.367199e-02 -2.121564e-02 -1.104499e-02 2.755029e-02 -3.475073e-02 -5.392480e-02 -2.807357e-02 7.002587e-02 < Total dipole moment: 34 -2.254581e-02 -1.299851e-02 -1.063104e-02 2.811216e-02 -5.730574e-02 -3.303892e-02 -2.702140e-02 7.145401e-02 < Total dipole moment: 35 -2.371551e-02 -1.590900e-02 -7.697112e-03 2.957647e-02 -6.027883e-02 -4.043666e-02 -1.956411e-02 7.517589e-02 < Total dipole moment: 36 -8.060635e-02 -6.322037e-02 -5.629492e-02 1.168902e-01 -2.048810e-01 -1.606902e-01 -1.430875e-01 2.971053e-01 < Total dipole moment: 37 -3.967561e-02 -5.094661e-02 -5.459412e-02 8.455903e-02 -1.008454e-01 -1.294934e-01 -1.387644e-01 2.149277e-01 < Total dipole moment: 38 -2.200089e-02 -1.944798e-01 6.509945e-04 1.957214e-01 -5.592069e-02 -4.943184e-01 1.654663e-03 4.974742e-01 < Total dipole moment: 39 1.355055e-01 1.280302e-01 2.847433e-02 1.885849e-01 3.444207e-01 3.254205e-01 7.237454e-02 4.793351e-01 < Total dipole moment: 40 6.052229e-02 -2.435661e-02 -6.970145e-03 6.561078e-02 1.538323e-01 -6.190833e-02 -1.771635e-02 1.667660e-01 < Total dipole moment: 41 -1.174699e-03 -3.523056e-02 -1.081138e-02 3.687083e-02 -2.985788e-03 -8.954716e-02 -2.747980e-02 9.371632e-02 < Total dipole moment: 42 -1.292377e-03 -2.701775e-02 -1.074379e-02 2.910426e-02 -3.284895e-03 -6.867228e-02 -2.730799e-02 7.397567e-02 < Total dipole moment: 43 -1.150412e-01 -8.546274e-02 -5.638060e-02 1.540036e-01 -2.924056e-01 -2.172247e-01 -1.433052e-01 3.914383e-01 < Total dipole moment: 44 -9.474060e-02 -7.684827e-02 -6.750300e-02 1.394206e-01 -2.408066e-01 -1.953289e-01 -1.715756e-01 3.543718e-01 < Total dipole moment: 45 -7.295187e-02 -2.175105e-01 -1.066957e-02 2.296663e-01 -1.854252e-01 -5.528566e-01 -2.711934e-02 5.837537e-01 < Total dipole moment: 46 8.232812e-02 9.951518e-02 1.687958e-02 1.302540e-01 2.092573e-01 2.529424e-01 4.290361e-02 3.310728e-01 < Total dipole moment: 47 -7.832660e-02 -6.834758e-02 -3.633069e-02 1.101198e-01 -1.990864e-01 -1.737223e-01 -9.234341e-02 2.798966e-01 < Total dipole moment: 48 7.888108e-03 -5.054771e-02 -1.871020e-02 5.447353e-02 2.004958e-02 -1.284795e-01 -4.755659e-02 1.384579e-01 < Total dipole moment: 49 -5.476525e-02 -5.064068e-02 -2.308271e-02 7.808023e-02 -1.391994e-01 -1.287158e-01 -5.867040e-02 1.984602e-01 > Total dipole moment: 0 6.578201e+00 -1.645469e-01 -1.818947e-02 6.580284e+00 1.672012e+01 -4.182365e-01 -4.623303e-02 1.672542e+01 > Total dipole moment: 1 6.578203e+00 -1.645469e-01 -1.818946e-02 6.580286e+00 1.672013e+01 -4.182366e-01 -4.623301e-02 1.672542e+01 > Total dipole moment: 2 6.579005e+00 -1.645503e-01 -1.818448e-02 6.581087e+00 1.672216e+01 -4.182452e-01 -4.622035e-02 1.672746e+01 > Total dipole moment: 3 6.578772e+00 -1.645610e-01 -1.819327e-02 6.580855e+00 1.672157e+01 -4.182725e-01 -4.624268e-02 1.672687e+01 > Total dipole moment: 4 7.515065e+00 -1.684385e-01 -1.231418e-02 7.516962e+00 1.910139e+01 -4.281280e-01 -3.129953e-02 1.910622e+01 > Total dipole moment: 5 7.682049e+00 -1.968252e-01 -2.735808e-02 7.684618e+00 1.952582e+01 -5.002798e-01 -6.953732e-02 1.953236e+01 > Total dipole moment: 6 7.678359e+00 -2.013037e-01 -2.055541e-02 7.681025e+00 1.951645e+01 -5.116632e-01 -5.224665e-02 1.952322e+01 > Total dipole moment: 7 6.578724e+00 -1.645675e-01 -1.818873e-02 6.580807e+00 1.672145e+01 -4.182889e-01 -4.623116e-02 1.672675e+01 > Total dipole moment: 8 6.588458e+00 -1.649083e-01 -1.815071e-02 6.590547e+00 1.674619e+01 -4.191551e-01 -4.613451e-02 1.675150e+01 > Total dipole moment: 9 6.574122e+00 -1.678358e-01 -1.844442e-02 6.576290e+00 1.670975e+01 -4.265962e-01 -4.688106e-02 1.671527e+01 > Total dipole moment: 10 6.580192e+00 -1.646076e-01 -1.820695e-02 6.582276e+00 1.672518e+01 -4.183909e-01 -4.627747e-02 1.673048e+01 > Total dipole moment: 11 6.580460e+00 -1.646166e-01 -1.819199e-02 6.582544e+00 1.672586e+01 -4.184137e-01 -4.623945e-02 1.673116e+01 > Total dipole moment: 12 6.549985e+00 -1.717754e-01 -1.937394e-02 6.552266e+00 1.664841e+01 -4.366097e-01 -4.924364e-02 1.665420e+01 > Total dipole moment: 13 6.484754e+00 -5.520564e-01 -4.255108e-02 6.508350e+00 1.648260e+01 -1.403188e+00 -1.081541e-01 1.654258e+01 > Total dipole moment: 14 6.578230e+00 -1.658204e-01 -1.827033e-02 6.580345e+00 1.672020e+01 -4.214734e-01 -4.643856e-02 1.672557e+01 > Total dipole moment: 15 6.579822e+00 -1.670180e-01 -1.850912e-02 6.581967e+00 1.672424e+01 -4.245174e-01 -4.704550e-02 1.672970e+01 > Total dipole moment: 16 6.609957e+00 -2.298050e-01 -1.673939e-02 6.613971e+00 1.680084e+01 -5.841060e-01 -4.254729e-02 1.681104e+01 > Total dipole moment: 17 6.698903e+00 -4.467752e-01 -1.205912e-02 6.713796e+00 1.702692e+01 -1.135590e+00 -3.065122e-02 1.706477e+01 > Total dipole moment: 18 6.582677e+00 -1.529607e-01 -1.808563e-02 6.584479e+00 1.673150e+01 -3.887875e-01 -4.596910e-02 1.673608e+01 > Total dipole moment: 19 6.624654e+00 -2.796519e-01 -1.573833e-02 6.630573e+00 1.683819e+01 -7.108042e-01 -4.000286e-02 1.685324e+01 > Total dipole moment: 20 6.555950e+00 -8.141039e-02 -1.942869e-02 6.556485e+00 1.666357e+01 -2.069246e-01 -4.938280e-02 1.666492e+01 > Total dipole moment: 21 6.437675e+00 1.443970e-01 -2.502410e-02 6.439343e+00 1.636294e+01 3.670206e-01 -6.360494e-02 1.636718e+01 > Total dipole moment: 22 6.376330e+00 -2.157890e-01 -2.853334e-02 6.380044e+00 1.620702e+01 -5.484811e-01 -7.252452e-02 1.621646e+01 > Total dipole moment: 23 6.332602e+00 -6.794505e-01 -1.073494e-02 6.368957e+00 1.609587e+01 -1.726991e+00 -2.728550e-02 1.618828e+01 > Total dipole moment: 24 6.573280e+00 -1.649938e-01 -1.852614e-02 6.575376e+00 1.670761e+01 -4.193725e-01 -4.708877e-02 1.671294e+01 > Total dipole moment: 25 6.239057e+00 7.782967e-01 -1.712717e-02 6.287438e+00 1.585811e+01 1.978233e+00 -4.353293e-02 1.598108e+01 > Total dipole moment: 26 6.113904e+00 -2.242258e-01 -3.620522e-02 6.118122e+00 1.554000e+01 -5.699253e-01 -9.202450e-02 1.555072e+01 > Total dipole moment: 27 6.491567e+00 -2.011298e-01 -2.075161e-02 6.494715e+00 1.649992e+01 -5.112210e-01 -5.274535e-02 1.650792e+01 > Total dipole moment: 28 6.513034e+00 -1.923408e-01 -1.888181e-02 6.515901e+00 1.655449e+01 -4.888815e-01 -4.799279e-02 1.656177e+01 > Total dipole moment: 29 6.569714e+00 -1.683781e-01 -1.842154e-02 6.571898e+00 1.669855e+01 -4.279746e-01 -4.682289e-02 1.670410e+01 > Total dipole moment: 30 6.573478e+00 -1.664017e-01 -1.832177e-02 6.575609e+00 1.670812e+01 -4.229509e-01 -4.656929e-02 1.671354e+01 > Total dipole moment: 31 5.543120e+00 -5.473153e-01 -4.458300e-02 5.570253e+00 1.408921e+01 -1.391137e+00 -1.133187e-01 1.415817e+01 > Total dipole moment: 32 5.878848e+00 -6.364639e-01 -9.341554e-03 5.913208e+00 1.494255e+01 -1.617730e+00 -2.374387e-02 1.502988e+01 > Total dipole moment: 33 5.720793e+00 7.597013e-01 -1.569805e-02 5.771037e+00 1.454081e+01 1.930968e+00 -3.990046e-02 1.466852e+01 > Total dipole moment: 34 5.221447e+00 -6.302310e-01 -4.741807e-02 5.259558e+00 1.327160e+01 -1.601888e+00 -1.205247e-01 1.336847e+01 > Total dipole moment: 35 5.228985e+00 -6.305490e-01 -4.717980e-02 5.267078e+00 1.329076e+01 -1.602696e+00 -1.199191e-01 1.338758e+01 > Total dipole moment: 36 5.614339e+00 -6.646509e-01 -7.122442e-03 5.653549e+00 1.427023e+01 -1.689374e+00 -1.810344e-02 1.436989e+01 > Total dipole moment: 37 5.621765e+00 -6.670393e-01 -6.097434e-03 5.661203e+00 1.428911e+01 -1.695445e+00 -1.549813e-02 1.438935e+01 > Total dipole moment: 38 5.470257e+00 8.640931e-01 -1.304139e-02 5.538099e+00 1.390401e+01 2.196306e+00 -3.314793e-02 1.407645e+01 > Total dipole moment: 39 5.479058e+00 8.643670e-01 -1.280765e-02 5.546834e+00 1.392638e+01 2.197002e+00 -3.255381e-02 1.409865e+01 > Total dipole moment: 40 5.926872e+00 -5.818640e-01 -4.439164e-02 5.955530e+00 1.506461e+01 -1.478951e+00 -1.128323e-01 1.513745e+01 > Total dipole moment: 41 6.233730e+00 -6.587105e-01 -7.426256e-03 6.268440e+00 1.584456e+01 -1.674275e+00 -1.887566e-02 1.593279e+01 > Total dipole moment: 42 6.099773e+00 7.500414e-01 -1.466312e-02 6.145730e+00 1.550408e+01 1.906415e+00 -3.726993e-02 1.562089e+01 > Total dipole moment: 43 7.152893e+00 -1.633942e-01 -9.421811e-03 7.154765e+00 1.818084e+01 -4.153067e-01 -2.394786e-02 1.818560e+01 > Total dipole moment: 44 7.311820e+00 -1.826880e-01 -2.435714e-02 7.314142e+00 1.858480e+01 -4.643466e-01 -6.190970e-02 1.859070e+01 > Total dipole moment: 45 7.313773e+00 -1.883132e-01 -1.584831e-02 7.316214e+00 1.858976e+01 -4.786445e-01 -4.028240e-02 1.859596e+01 > Total dipole moment: 46 5.179861e+00 -3.322471e-01 -6.089000e-02 5.190863e+00 1.316590e+01 -8.444881e-01 -1.547670e-01 1.319386e+01 > Total dipole moment: 47 5.576244e+00 -6.378702e-01 -4.756279e-02 5.612810e+00 1.417340e+01 -1.621305e+00 -1.208926e-01 1.426634e+01 > Total dipole moment: 48 5.967747e+00 -6.772609e-01 -6.929240e-03 6.006058e+00 1.516850e+01 -1.721426e+00 -1.761238e-02 1.526588e+01 > Total dipole moment: 49 5.826227e+00 8.513379e-01 -1.336231e-02 5.888113e+00 1.480879e+01 2.163886e+00 -3.396361e-02 1.496609e+01 < Electronic dipole moment: 0 1.014817e-02 -2.135974e-02 5.129543e-04 2.365348e-02 2.579408e-02 -5.429107e-02 1.303800e-03 6.012116e-02 < Electronic dipole moment: 1 2.879105e-03 -7.051908e-02 -2.429004e-03 7.061961e-02 7.317955e-03 -1.792416e-01 -6.173915e-03 1.794972e-01 < Electronic dipole moment: 2 -1.109941e-02 -2.711593e-02 -2.139286e-02 3.627844e-02 -2.821188e-02 -6.892184e-02 -5.437524e-02 9.221061e-02 < Electronic dipole moment: 3 -6.358192e-02 -4.006724e-02 -2.609615e-02 7.955535e-02 -1.616091e-01 -1.018408e-01 -6.632980e-02 2.022096e-01 < Electronic dipole moment: 4 1.318731e-01 9.633240e-02 3.772763e-02 1.676121e-01 3.351881e-01 2.448526e-01 9.589410e-02 4.260276e-01 < Electronic dipole moment: 5 8.895782e-02 5.164070e-02 2.333246e-02 1.054735e-01 2.261083e-01 1.312576e-01 5.930521e-02 2.680870e-01 < Electronic dipole moment: 6 4.345016e-02 4.092689e-02 1.987018e-02 6.291066e-02 1.104393e-01 1.040258e-01 5.050496e-02 1.599030e-01 < Electronic dipole moment: 7 8.901207e-03 -1.012899e-01 4.461150e-03 1.017781e-01 2.262462e-02 -2.574532e-01 1.133911e-02 2.586941e-01 < Electronic dipole moment: 8 -7.421334e-02 -5.431066e-02 -4.030226e-02 1.004069e-01 -1.886315e-01 -1.380439e-01 -1.024381e-01 2.552089e-01 < Electronic dipole moment: 9 4.638312e-02 -4.836140e-03 9.262769e-03 4.754557e-02 1.178942e-01 -1.229224e-02 2.354361e-02 1.208488e-01 < Electronic dipole moment: 10 -7.986989e-03 -2.039530e-02 8.445364e-03 2.347519e-02 -2.030090e-02 -5.183969e-02 2.146598e-02 5.966798e-02 < Electronic dipole moment: 11 -1.831320e-02 -9.002133e-02 -5.765132e-03 9.204592e-02 -4.654752e-02 -2.288115e-01 -1.465351e-02 2.339574e-01 < Electronic dipole moment: 12 5.111693e-03 -7.234786e-02 -3.716839e-03 7.262339e-02 1.299263e-02 -1.838899e-01 -9.447264e-03 1.845903e-01 < Electronic dipole moment: 13 4.556865e-02 -9.759328e-03 1.200456e-02 4.812334e-02 1.158240e-01 -2.480574e-02 3.051256e-02 1.223173e-01 < Electronic dipole moment: 14 7.271071e-02 3.050326e-02 2.250678e-02 8.199909e-02 1.848122e-01 7.753158e-02 5.720654e-02 2.084209e-01 < Electronic dipole moment: 15 7.468164e-02 1.945346e-02 2.124736e-02 8.004520e-02 1.898218e-01 4.944577e-02 5.400542e-02 2.034547e-01 < Electronic dipole moment: 16 -3.644745e-02 -4.332790e-02 -4.103497e-02 6.992562e-02 -9.264021e-02 -1.101286e-01 -1.043005e-01 1.777332e-01 < Electronic dipole moment: 17 -2.897733e-02 -1.737445e-01 6.922706e-03 1.762803e-01 -7.365304e-02 -4.416145e-01 1.759577e-02 4.480600e-01 < Electronic dipole moment: 18 1.239762e-01 1.234635e-01 3.545704e-02 1.785232e-01 3.151161e-01 3.138129e-01 9.012284e-02 4.537607e-01 < Electronic dipole moment: 19 5.857684e-02 -1.475745e-02 3.423061e-03 6.050410e-02 1.488875e-01 -3.750970e-02 8.700555e-03 1.537861e-01 < Electronic dipole moment: 20 -3.938664e-03 -1.627332e-02 -1.481706e-03 1.680861e-02 -1.001109e-02 -4.136265e-02 -3.766122e-03 4.272323e-02 < Electronic dipole moment: 21 -1.771523e-02 -3.975372e-02 -8.284246e-03 4.430368e-02 -4.502762e-02 -1.010439e-01 -2.105646e-02 1.126087e-01 < Electronic dipole moment: 22 -1.091018e-01 -5.724678e-02 -2.216756e-02 1.251870e-01 -2.773091e-01 -1.455068e-01 -5.634434e-02 3.181938e-01 < Electronic dipole moment: 23 -5.252708e-02 -2.436785e-02 -3.661274e-02 6.850824e-02 -1.335105e-01 -6.193690e-02 -9.306033e-02 1.741306e-01 < Electronic dipole moment: 24 -5.829152e-02 -4.816093e-02 -2.262020e-02 7.892433e-02 -1.481623e-01 -1.224129e-01 -5.749482e-02 2.006057e-01 < Electronic dipole moment: 25 -4.814851e-02 -1.251045e-01 4.722345e-03 1.341332e-01 -1.223813e-01 -3.179840e-01 1.200301e-02 3.409327e-01 < Electronic dipole moment: 26 -3.310349e-02 -5.591851e-02 -2.423723e-02 6.935534e-02 -8.414069e-02 -1.421307e-01 -6.160490e-02 1.762837e-01 < Electronic dipole moment: 27 -2.411864e-02 -1.330964e-01 3.025769e-03 1.352979e-01 -6.130349e-02 -3.382975e-01 7.690738e-03 3.438931e-01 < Electronic dipole moment: 28 6.318419e-02 7.859918e-02 3.846634e-02 1.079339e-01 1.605982e-01 1.997792e-01 9.777170e-02 2.743407e-01 < Electronic dipole moment: 29 6.728758e-02 6.643000e-02 1.940634e-02 9.652548e-02 1.710280e-01 1.688482e-01 4.932601e-02 2.453434e-01 < Electronic dipole moment: 30 3.585621e-02 3.035018e-02 1.397139e-02 4.901021e-02 9.113741e-02 7.714248e-02 3.551175e-02 1.245716e-01 < Electronic dipole moment: 31 -4.120361e-02 -2.138385e-02 6.044578e-03 4.681392e-02 -1.047292e-01 -5.435234e-02 1.536379e-02 1.189892e-01 < Electronic dipole moment: 32 -2.231846e-03 5.853588e-03 -9.098042e-03 1.104627e-02 -5.672788e-03 1.487834e-02 -2.312492e-02 2.807681e-02 < Electronic dipole moment: 33 1.400151e-02 -9.912038e-03 3.085255e-03 1.743014e-02 3.558831e-02 -2.519389e-02 7.841937e-03 4.430300e-02 < Electronic dipole moment: 34 5.127691e-03 -1.694905e-03 3.499210e-03 6.435090e-03 1.303329e-02 -4.308019e-03 8.894107e-03 1.635637e-02 < Electronic dipole moment: 35 3.957989e-03 -4.605396e-03 6.433135e-03 8.846500e-03 1.006021e-02 -1.170575e-02 1.635140e-02 2.248557e-02 < Electronic dipole moment: 36 -5.293285e-02 -5.191676e-02 -4.216468e-02 8.529418e-02 -1.345419e-01 -1.319593e-01 -1.071719e-01 2.167962e-01 < Electronic dipole moment: 37 -1.200211e-02 -3.964301e-02 -4.046387e-02 5.790461e-02 -3.050633e-02 -1.007625e-01 -1.028489e-01 1.471789e-01 < Electronic dipole moment: 38 5.672612e-03 -1.831762e-01 1.478124e-02 1.838591e-01 1.441834e-02 -4.655875e-01 3.757017e-02 4.673234e-01 < Electronic dipole moment: 39 1.631790e-01 1.393338e-01 4.260457e-02 2.187612e-01 4.147597e-01 3.541514e-01 1.082900e-01 5.560356e-01 < Electronic dipole moment: 40 8.819579e-02 -1.305300e-02 7.160101e-03 8.944353e-02 2.241714e-01 -3.317743e-02 1.819917e-02 2.273428e-01 < Electronic dipole moment: 41 2.649880e-02 -2.392695e-02 3.318863e-03 3.585666e-02 6.735325e-02 -6.081625e-02 8.435710e-03 9.113856e-02 < Electronic dipole moment: 42 2.638112e-02 -1.571414e-02 3.386460e-03 3.089282e-02 6.705414e-02 -3.994138e-02 8.607525e-03 7.852172e-02 < Electronic dipole moment: 43 -8.736767e-02 -7.415913e-02 -4.225035e-02 1.221384e-01 -2.220665e-01 -1.884938e-01 -1.073897e-01 3.104448e-01 < Electronic dipole moment: 44 -6.706710e-02 -6.554466e-02 -5.337276e-02 1.079016e-01 -1.704676e-01 -1.665980e-01 -1.356600e-01 2.742585e-01 < Electronic dipole moment: 45 -4.527837e-02 -2.062069e-01 3.460677e-03 2.111478e-01 -1.150862e-01 -5.241257e-01 8.796166e-03 5.366842e-01 < Electronic dipole moment: 46 1.100016e-01 1.108188e-01 3.100982e-02 1.591941e-01 2.795963e-01 2.816733e-01 7.881912e-02 4.046312e-01 < Electronic dipole moment: 47 -5.065310e-02 -5.704398e-02 -2.220044e-02 7.945195e-02 -1.287474e-01 -1.449914e-01 -5.642790e-02 2.019467e-01 < Electronic dipole moment: 48 3.556161e-02 -3.924411e-02 -4.579952e-03 5.315735e-02 9.038861e-02 -9.974860e-02 -1.164108e-02 1.351125e-01 < Electronic dipole moment: 49 -2.709175e-02 -3.933708e-02 -8.952460e-03 4.859542e-02 -6.886038e-02 -9.998490e-02 -2.275489e-02 1.235173e-01 > Electronic dipole moment: 0 6.606618e+00 -1.531453e-01 -4.050993e-03 6.608394e+00 1.679235e+01 -3.892566e-01 -1.029660e-02 1.679687e+01 > Electronic dipole moment: 1 6.606620e+00 -1.531453e-01 -4.050984e-03 6.608396e+00 1.679236e+01 -3.892566e-01 -1.029658e-02 1.679687e+01 > Electronic dipole moment: 2 6.607421e+00 -1.531487e-01 -4.046002e-03 6.609197e+00 1.679439e+01 -3.892652e-01 -1.028391e-02 1.679891e+01 > Electronic dipole moment: 3 6.607189e+00 -1.531594e-01 -4.054788e-03 6.608965e+00 1.679380e+01 -3.892925e-01 -1.030625e-02 1.679832e+01 > Electronic dipole moment: 4 7.543482e+00 -1.570369e-01 1.824298e-03 7.545116e+00 1.917362e+01 -3.991480e-01 4.636903e-03 1.917778e+01 > Electronic dipole moment: 5 7.710465e+00 -1.854236e-01 -1.321960e-02 7.712706e+00 1.959805e+01 -4.712998e-01 -3.360088e-02 1.960375e+01 > Electronic dipole moment: 6 7.706776e+00 -1.899021e-01 -6.416929e-03 7.709118e+00 1.958868e+01 -4.826832e-01 -1.631021e-02 1.959463e+01 > Electronic dipole moment: 7 6.607141e+00 -1.531659e-01 -4.050254e-03 6.608917e+00 1.679368e+01 -3.893089e-01 -1.029472e-02 1.679820e+01 > Electronic dipole moment: 8 6.616875e+00 -1.535067e-01 -4.012232e-03 6.618657e+00 1.681842e+01 -3.901752e-01 -1.019808e-02 1.682295e+01 > Electronic dipole moment: 9 6.602539e+00 -1.564342e-01 -4.305946e-03 6.604393e+00 1.678198e+01 -3.976162e-01 -1.094463e-02 1.678670e+01 > Electronic dipole moment: 10 6.608609e+00 -1.532060e-01 -4.068475e-03 6.610386e+00 1.679741e+01 -3.894109e-01 -1.034103e-02 1.680193e+01 > Electronic dipole moment: 11 6.608877e+00 -1.532150e-01 -4.053515e-03 6.610654e+00 1.679809e+01 -3.894337e-01 -1.030301e-02 1.680261e+01 > Electronic dipole moment: 12 6.578402e+00 -1.603738e-01 -5.235458e-03 6.580359e+00 1.672063e+01 -4.076297e-01 -1.330721e-02 1.672561e+01 > Electronic dipole moment: 13 6.513171e+00 -5.406548e-01 -2.841260e-02 6.535634e+00 1.655483e+01 -1.374208e+00 -7.221764e-02 1.661193e+01 > Electronic dipole moment: 14 6.606647e+00 -1.544188e-01 -4.131854e-03 6.608453e+00 1.679243e+01 -3.924934e-01 -1.050213e-02 1.679701e+01 > Electronic dipole moment: 15 6.608239e+00 -1.556164e-01 -4.370641e-03 6.610072e+00 1.679647e+01 -3.955375e-01 -1.110906e-02 1.680113e+01 > Electronic dipole moment: 16 6.638374e+00 -2.184034e-01 -2.600909e-03 6.641966e+00 1.687307e+01 -5.551261e-01 -6.610852e-03 1.688220e+01 > Electronic dipole moment: 17 6.727320e+00 -4.353736e-01 2.079362e-03 6.741394e+00 1.709915e+01 -1.106610e+00 5.285211e-03 1.713492e+01 > Electronic dipole moment: 18 6.611094e+00 -1.415591e-01 -3.947155e-03 6.612611e+00 1.680373e+01 -3.598075e-01 -1.003267e-02 1.680758e+01 > Electronic dipole moment: 19 6.653071e+00 -2.682503e-01 -1.599853e-03 6.658477e+00 1.691042e+01 -6.818243e-01 -4.066421e-03 1.692416e+01 > Electronic dipole moment: 20 6.584367e+00 -7.000879e-02 -5.290207e-03 6.584741e+00 1.673580e+01 -1.779446e-01 -1.344637e-02 1.673675e+01 > Electronic dipole moment: 21 6.466092e+00 1.557986e-01 -1.088562e-02 6.467978e+00 1.643517e+01 3.960005e-01 -2.766850e-02 1.643996e+01 > Electronic dipole moment: 22 6.404747e+00 -2.043874e-01 -1.439486e-02 6.408024e+00 1.627925e+01 -5.195011e-01 -3.658809e-02 1.628757e+01 > Electronic dipole moment: 23 6.361019e+00 -6.680489e-01 3.403539e-03 6.396004e+00 1.616810e+01 -1.698011e+00 8.650935e-03 1.625702e+01 > Electronic dipole moment: 24 6.601697e+00 -1.535922e-01 -4.387665e-03 6.603484e+00 1.677984e+01 -3.903925e-01 -1.115233e-02 1.678439e+01 > Electronic dipole moment: 25 6.267474e+00 7.896983e-01 -2.988691e-03 6.317030e+00 1.593033e+01 2.007213e+00 -7.596495e-03 1.605629e+01 > Electronic dipole moment: 26 6.142321e+00 -2.128242e-01 -2.206674e-02 6.146047e+00 1.561223e+01 -5.409453e-01 -5.608806e-02 1.562170e+01 > Electronic dipole moment: 27 6.519984e+00 -1.897282e-01 -6.613136e-03 6.522747e+00 1.657215e+01 -4.822410e-01 -1.680892e-02 1.657917e+01 > Electronic dipole moment: 28 6.541451e+00 -1.809392e-01 -4.743335e-03 6.543955e+00 1.662671e+01 -4.599016e-01 -1.205636e-02 1.663308e+01 > Electronic dipole moment: 29 6.598131e+00 -1.569765e-01 -4.283061e-03 6.600000e+00 1.677078e+01 -3.989946e-01 -1.088646e-02 1.677553e+01 > Electronic dipole moment: 30 6.601895e+00 -1.550001e-01 -4.183287e-03 6.603716e+00 1.678035e+01 -3.939710e-01 -1.063286e-02 1.678497e+01 > Electronic dipole moment: 31 5.571537e+00 -5.359137e-01 -3.044452e-02 5.597334e+00 1.416144e+01 -1.362157e+00 -7.738226e-02 1.422701e+01 > Electronic dipole moment: 32 5.907265e+00 -6.250623e-01 4.796925e-03 5.940245e+00 1.501477e+01 -1.588750e+00 1.219257e-02 1.509860e+01 > Electronic dipole moment: 33 5.749210e+00 7.711029e-01 -1.559567e-03 5.800691e+00 1.461304e+01 1.959948e+00 -3.964024e-03 1.474389e+01 > Electronic dipole moment: 34 5.249864e+00 -6.188294e-01 -3.327959e-02 5.286315e+00 1.334383e+01 -1.572908e+00 -8.458830e-02 1.343648e+01 > Electronic dipole moment: 35 5.257402e+00 -6.191474e-01 -3.304132e-02 5.293837e+00 1.336299e+01 -1.573716e+00 -8.398268e-02 1.345560e+01 > Electronic dipole moment: 36 5.642756e+00 -6.532493e-01 7.016037e-03 5.680447e+00 1.434246e+01 -1.660394e+00 1.783299e-02 1.443826e+01 > Electronic dipole moment: 37 5.650182e+00 -6.556377e-01 8.041045e-03 5.688100e+00 1.436133e+01 -1.666465e+00 2.043830e-02 1.445771e+01 > Electronic dipole moment: 38 5.498674e+00 8.754947e-01 1.097084e-03 5.567935e+00 1.397624e+01 2.225286e+00 2.788510e-03 1.415228e+01 > Electronic dipole moment: 39 5.507475e+00 8.757686e-01 1.330829e-03 5.576670e+00 1.399861e+01 2.225982e+00 3.382629e-03 1.417448e+01 > Electronic dipole moment: 40 5.955288e+00 -5.704624e-01 -3.025316e-02 5.982625e+00 1.513684e+01 -1.449971e+00 -7.689587e-02 1.520632e+01 > Electronic dipole moment: 41 6.262147e+00 -6.473089e-01 6.712222e-03 6.295517e+00 1.591679e+01 -1.645295e+00 1.706077e-02 1.600161e+01 > Electronic dipole moment: 42 6.128190e+00 7.614430e-01 -5.246374e-04 6.175314e+00 1.557631e+01 1.935395e+00 -1.333496e-03 1.569609e+01 > Electronic dipole moment: 43 7.181310e+00 -1.519926e-01 4.716667e-03 7.182920e+00 1.825307e+01 -3.863268e-01 1.198858e-02 1.825716e+01 > Electronic dipole moment: 44 7.340237e+00 -1.712864e-01 -1.021867e-02 7.342242e+00 1.865702e+01 -4.353666e-01 -2.597326e-02 1.866212e+01 > Electronic dipole moment: 45 7.342190e+00 -1.769116e-01 -1.709834e-03 7.344321e+00 1.866199e+01 -4.496646e-01 -4.345965e-03 1.866741e+01 > Electronic dipole moment: 46 5.208278e+00 -3.208455e-01 -4.675152e-02 5.218361e+00 1.323813e+01 -8.155081e-01 -1.188305e-01 1.326375e+01 > Electronic dipole moment: 47 5.604661e+00 -6.264686e-01 -3.342431e-02 5.639663e+00 1.424563e+01 -1.592325e+00 -8.495613e-02 1.433460e+01 > Electronic dipole moment: 48 5.996163e+00 -6.658593e-01 7.209238e-03 6.033026e+00 1.524073e+01 -1.692446e+00 1.832406e-02 1.533442e+01 > Electronic dipole moment: 49 5.854644e+00 8.627395e-01 7.761697e-04 5.917869e+00 1.488102e+01 2.192866e+00 1.972827e-03 1.504173e+01 < Transition dipole moment: 0 -> 1 -1.119984e-01 -1.560199e-01 -2.569334e-02 1.937679e-01 -2.846715e-01 -3.965631e-01 -6.530597e-02 4.925090e-01 < Transition dipole moment: 0 -> 2 3.496928e-02 6.451189e-02 1.359886e+00 1.361864e+00 8.888307e-02 1.639729e-01 3.456486e+00 3.461515e+00 < Transition dipole moment: 0 -> 3 1.619296e-01 1.345347e+00 -7.355501e-02 1.357052e+00 4.115842e-01 3.419532e+00 -1.869582e-01 3.449283e+00 < Transition dipole moment: 0 -> 4 -1.736541e-03 -9.034610e-02 -1.315873e-01 1.596266e-01 -4.413849e-03 -2.296369e-01 -3.344617e-01 4.057305e-01 < Transition dipole moment: 0 -> 5 -2.058246e-02 -1.358880e-02 -1.968953e-02 3.155900e-02 -5.231541e-02 -3.453928e-02 -5.004580e-02 8.021500e-02 < Transition dipole moment: 0 -> 6 -2.332267e-03 2.308572e-03 1.808554e-02 1.838085e-02 -5.928032e-03 5.867806e-03 4.596887e-02 4.671948e-02 < Transition dipole moment: 0 -> 7 -6.224420e-02 -5.426977e-03 1.587620e-01 1.706141e-01 -1.582090e-01 -1.379400e-02 4.035330e-01 4.336579e-01 < Transition dipole moment: 0 -> 8 -1.548343e+00 2.493117e-01 5.135775e-02 1.569127e+00 -3.935495e+00 6.336872e-01 1.305384e-01 3.988323e+00 < Transition dipole moment: 0 -> 9 5.793571e-02 2.822042e-02 6.840106e-01 6.870396e-01 1.472579e-01 7.172916e-02 1.738582e+00 1.746281e+00 < Transition dipole moment: 0 -> 10 -1.559541e-01 -6.352502e-01 2.339943e-02 6.545319e-01 -3.963959e-01 -1.614645e+00 5.947544e-02 1.663654e+00 < Transition dipole moment: 0 -> 11 4.364537e-02 1.171825e-01 -2.539801e-02 1.275998e-01 1.109355e-01 2.978482e-01 -6.455531e-02 3.243264e-01 < Transition dipole moment: 0 -> 12 -1.834625e-02 -1.986491e-02 -2.396537e-01 2.411744e-01 -4.663153e-02 -5.049157e-02 -6.091391e-01 6.130043e-01 < Transition dipole moment: 0 -> 13 1.231393e-03 3.446340e-03 -3.678745e-02 3.696905e-02 3.129889e-03 8.759723e-03 -9.350440e-02 9.396596e-02 < Transition dipole moment: 0 -> 14 -4.024186e-03 7.647373e-03 -4.161367e-03 9.591317e-03 -1.022846e-02 1.943769e-02 -1.057714e-02 2.437870e-02 < Transition dipole moment: 0 -> 15 -2.384005e-03 -1.766471e-03 2.174929e-03 3.678888e-03 -6.059538e-03 -4.489921e-03 5.528120e-03 9.350803e-03 < Transition dipole moment: 0 -> 16 7.435555e-03 -3.661042e-02 -6.123929e-01 6.135314e-01 1.889930e-02 -9.305443e-02 -1.556548e+00 1.559441e+00 < Transition dipole moment: 0 -> 17 -4.707598e-03 -6.667113e-01 4.858313e-02 6.684956e-01 -1.196552e-02 -1.694611e+00 1.234860e-01 1.699147e+00 < Transition dipole moment: 0 -> 18 4.191460e-03 6.219428e-02 1.743438e-02 6.472754e-02 1.065363e-02 1.580821e-01 4.431378e-02 1.645210e-01 < Transition dipole moment: 0 -> 19 -2.314638e-03 -2.434622e-02 -2.686938e-02 3.633262e-02 -5.883223e-03 -6.188192e-02 -6.829517e-02 9.234833e-02 < Transition dipole moment: 0 -> 20 -1.303340e-02 1.721684e-02 -1.333150e-02 2.537751e-02 -3.312761e-02 4.376084e-02 -3.388530e-02 6.450321e-02 < Transition dipole moment: 0 -> 21 4.028213e-01 6.168241e-02 1.869551e-02 4.079452e-01 1.023870e+00 1.567811e-01 4.751926e-02 1.036893e+00 < Transition dipole moment: 0 -> 22 -8.598149e-03 -2.073383e-03 -4.289545e-03 9.829917e-03 -2.185432e-02 -5.270014e-03 -1.090294e-02 2.498516e-02 < Transition dipole moment: 0 -> 23 1.363783e-02 -1.118020e-03 2.571113e-04 1.368600e-02 3.466392e-02 -2.841724e-03 6.535120e-04 3.478635e-02 < Transition dipole moment: 0 -> 24 -2.472424e-03 5.398354e-03 1.713429e-02 1.813392e-02 -6.284277e-03 1.372125e-02 4.355103e-02 4.609183e-02 < Transition dipole moment: 0 -> 25 -1.103686e-03 1.532477e-02 -3.839142e-02 4.135176e-02 -2.805291e-03 3.895169e-02 -9.758128e-02 1.051057e-01 < Transition dipole moment: 0 -> 26 -1.990880e-03 5.917479e-04 2.564653e-03 3.300184e-03 -5.060314e-03 1.504073e-03 6.518700e-03 8.388234e-03 < Transition dipole moment: 0 -> 27 3.322953e-03 4.604033e-02 -1.477002e-01 1.547452e-01 8.446106e-03 1.170229e-01 -3.754164e-01 3.933232e-01 < Transition dipole moment: 0 -> 28 -1.923864e-02 8.921264e-02 7.434244e-01 7.490053e-01 -4.889975e-02 2.267560e-01 1.889597e+00 1.903782e+00 < Transition dipole moment: 0 -> 29 -9.481496e-02 6.245910e-01 -8.081888e-02 6.368952e-01 -2.409956e-01 1.587552e+00 -2.054211e-01 1.618827e+00 < Transition dipole moment: 0 -> 30 1.235251e-01 3.130559e-01 1.499353e-02 3.368787e-01 3.139696e-01 7.957090e-01 3.810975e-02 8.562605e-01 < Transition dipole moment: 0 -> 31 4.282350e-02 1.238672e-01 6.370477e-02 1.457231e-01 1.088465e-01 3.148391e-01 1.619214e-01 3.703914e-01 < Transition dipole moment: 0 -> 32 1.072776e-02 -3.069217e-03 1.968252e-02 2.262535e-02 2.726724e-02 -7.801172e-03 5.002799e-02 5.750792e-02 < Transition dipole moment: 0 -> 33 -5.044304e-03 -4.495567e-02 1.042440e-01 1.136366e-01 -1.282134e-02 -1.142659e-01 2.649619e-01 2.888355e-01 < Transition dipole moment: 0 -> 34 3.302498e-02 3.172383e-01 -1.386935e-01 3.478026e-01 8.394114e-02 8.063394e-01 -3.525238e-01 8.840263e-01 < Transition dipole moment: 0 -> 35 -1.490833e-02 -1.469826e-01 -2.667185e-01 3.049015e-01 -3.789321e-02 -3.735927e-01 -6.779309e-01 7.749824e-01 < Transition dipole moment: 0 -> 36 3.949996e-02 4.843185e-04 1.028975e-03 3.951633e-02 1.003989e-01 1.231015e-03 2.615394e-03 1.004405e-01 < Transition dipole moment: 0 -> 37 2.755721e-02 4.400603e-04 5.784148e-03 2.816114e-02 7.004346e-02 1.118522e-03 1.470184e-02 7.157850e-02 < Transition dipole moment: 0 -> 38 5.683856e-02 1.270445e-03 6.591743e-04 5.685658e-02 1.444692e-01 3.229149e-03 1.675454e-03 1.445150e-01 < Transition dipole moment: 0 -> 39 1.083173e+00 -2.032417e-02 -2.607368e-03 1.083367e+00 2.753153e+00 -5.165891e-02 -6.627270e-03 2.753645e+00 < Transition dipole moment: 0 -> 40 2.789919e-02 3.660535e-04 7.804889e-03 2.897266e-02 7.091269e-02 9.304153e-04 1.983805e-02 7.364118e-02 < Transition dipole moment: 0 -> 41 1.130867e-03 4.699105e-03 2.592582e-03 5.484700e-03 2.874377e-03 1.194394e-02 6.589688e-03 1.394072e-02 < Transition dipole moment: 0 -> 42 8.022908e-02 -5.663594e-03 3.328791e-04 8.042943e-02 2.039220e-01 -1.439542e-02 8.460945e-04 2.044313e-01 < Transition dipole moment: 0 -> 43 1.040239e+00 -1.200435e-02 2.953997e-03 1.040312e+00 2.644024e+00 -3.051203e-02 7.508312e-03 2.644211e+00 < Transition dipole moment: 0 -> 44 -3.745966e-02 -1.812880e-02 -2.384954e-01 2.420990e-01 -9.521298e-02 -4.607883e-02 -6.061950e-01 6.153545e-01 < Transition dipole moment: 0 -> 45 -1.546005e-01 -2.241142e-01 1.374321e-02 2.726121e-01 -3.929552e-01 -5.696416e-01 3.493177e-02 6.929110e-01 < Transition dipole moment: 0 -> 46 3.802037e-02 4.175555e-03 4.168838e-03 3.847548e-02 9.663815e-02 1.061320e-02 1.059613e-02 9.779494e-02 < Transition dipole moment: 0 -> 47 -7.926596e-01 3.564480e-02 4.907864e-03 7.934758e-01 -2.014740e+00 9.060006e-02 1.247455e-02 2.016815e+00 < Transition dipole moment: 0 -> 48 2.441060e-03 -4.423842e-03 -6.943960e-03 8.587650e-03 6.204557e-03 -1.124429e-02 -1.764979e-02 2.182763e-02 < Transition dipole moment: 0 -> 49 -1.068316e-03 5.026705e-03 -3.463619e-03 6.197235e-03 -2.715390e-03 1.277661e-02 -8.803642e-03 1.575180e-02 > Transition dipole moment: 0 -> 1 -1.442354e-03 2.017568e-05 -3.082101e-06 1.442499e-03 -3.666100e-03 5.128148e-05 -7.833921e-06 3.666467e-03 > Transition dipole moment: 0 -> 2 -3.358921e-02 4.257654e-04 -3.375567e-04 3.359360e-02 -8.537527e-02 1.082188e-03 -8.579838e-04 8.538643e-02 > Transition dipole moment: 0 -> 3 -1.071502e-02 -7.746637e-05 -3.330967e-03 1.122110e-02 -2.723488e-02 -1.968999e-04 -8.466475e-03 2.852119e-02 > Transition dipole moment: 0 -> 4 -1.151610e+00 1.638972e-02 -6.910492e-03 1.151747e+00 -2.927100e+00 4.165852e-02 -1.756472e-02 2.927449e+00 > Transition dipole moment: 0 -> 5 6.341409e-02 -8.174852e-02 -1.492982e-01 1.816428e-01 1.611826e-01 -2.077841e-01 -3.794782e-01 4.616901e-01 > Transition dipole moment: 0 -> 6 6.493982e-02 -1.558910e-01 7.188480e-02 1.835391e-01 1.650606e-01 -3.962356e-01 1.827130e-01 4.665101e-01 > Transition dipole moment: 0 -> 7 -2.963578e-02 6.356881e-04 -1.678099e-03 2.969006e-02 -7.532665e-02 1.615758e-03 -4.265304e-03 7.546461e-02 > Transition dipole moment: 0 -> 8 -1.293984e-01 2.879779e-04 6.552311e-04 1.294003e-01 -3.288979e-01 7.319670e-04 1.665432e-03 3.289029e-01 > Transition dipole moment: 0 -> 9 6.412225e-02 -1.133933e-04 -9.140405e-04 6.412886e-02 1.629825e-01 -2.882170e-04 -2.323260e-03 1.629993e-01 > Transition dipole moment: 0 -> 10 1.343166e-03 -1.457066e-03 -8.317034e-03 8.549865e-03 3.413989e-03 -3.703493e-03 -2.113980e-02 2.173159e-02 > Transition dipole moment: 0 -> 11 6.029728e-03 -6.154258e-03 2.189294e-03 8.889630e-03 1.532604e-02 -1.564257e-02 5.564631e-03 2.259519e-02 > Transition dipole moment: 0 -> 12 -1.145503e-03 -2.464674e-03 -3.773336e-02 3.783112e-02 -2.911579e-03 -6.264577e-03 -9.590866e-02 9.615713e-02 > Transition dipole moment: 0 -> 13 1.558091e-01 6.443978e-01 -2.876423e-02 6.635905e-01 3.960273e-01 1.637896e+00 -7.311140e-02 1.686679e+00 > Transition dipole moment: 0 -> 14 2.816735e-03 4.229402e-02 -7.657155e-03 4.307377e-02 7.159427e-03 1.075007e-01 -1.946255e-02 1.094826e-01 > Transition dipole moment: 0 -> 15 -9.946058e-03 1.000613e-01 -1.370935e-03 1.005637e-01 -2.528036e-02 2.543305e-01 -3.484571e-03 2.556076e-01 > Transition dipole moment: 0 -> 16 2.952735e-02 -2.367729e-02 1.056441e-01 1.122193e-01 7.505104e-02 -6.018168e-02 2.685207e-01 2.852330e-01 > Transition dipole moment: 0 -> 17 -4.075298e-02 1.413457e-02 2.173798e-01 2.216180e-01 -1.035838e-01 3.592649e-02 5.525244e-01 5.632970e-01 > Transition dipole moment: 0 -> 18 5.821437e-02 -5.196535e-02 3.822711e-02 8.689432e-02 1.479662e-01 -1.320828e-01 9.716364e-02 2.208634e-01 > Transition dipole moment: 0 -> 19 3.537617e-02 -4.275534e-02 1.251596e-01 1.369103e-01 8.991729e-02 -1.086732e-01 3.181241e-01 3.479913e-01 > Transition dipole moment: 0 -> 20 -9.718991e-02 1.165879e-01 4.099811e-02 1.572242e-01 -2.470321e-01 2.963369e-01 1.042068e-01 3.996242e-01 > Transition dipole moment: 0 -> 21 -1.862108e-01 2.523713e-01 8.979232e-03 3.137616e-01 -4.733007e-01 6.414640e-01 2.282294e-02 7.975027e-01 > Transition dipole moment: 0 -> 22 3.963421e-01 -6.545968e-02 -6.821095e-03 4.017693e-01 1.007401e+00 -1.663819e-01 -1.733750e-02 1.021196e+00 > Transition dipole moment: 0 -> 23 -9.221310e-03 8.957585e-05 1.465281e-01 1.468180e-01 -2.343824e-02 2.276791e-04 3.724372e-01 3.731741e-01 > Transition dipole moment: 0 -> 24 1.534289e-02 -1.196697e-03 -2.070286e-02 2.579622e-02 3.899775e-02 -3.041701e-03 -5.262143e-02 6.556746e-02 > Transition dipole moment: 0 -> 25 4.822504e-02 -7.748127e-02 -6.955876e-03 9.152806e-02 1.225759e-01 -1.969378e-01 -1.768008e-02 2.326412e-01 > Transition dipole moment: 0 -> 26 2.340213e-01 -1.047857e-01 -7.944718e-03 2.565329e-01 5.948229e-01 -2.663388e-01 -2.019346e-02 6.520418e-01 > Transition dipole moment: 0 -> 27 7.433596e-02 1.669751e-02 1.294779e-03 7.619920e-02 1.889432e-01 4.244085e-02 3.291002e-03 1.936791e-01 > Transition dipole moment: 0 -> 28 3.441961e-03 -3.126426e-03 -8.604648e-02 8.617203e-02 8.748595e-03 -7.946585e-03 -2.187084e-01 2.190275e-01 > Transition dipole moment: 0 -> 29 2.098357e-02 3.335414e-03 7.325580e-03 2.247441e-02 5.333492e-02 8.477780e-03 1.861977e-02 5.712427e-02 > Transition dipole moment: 0 -> 30 1.281245e-02 -4.551552e-04 -1.682023e-02 2.114914e-02 3.256601e-02 -1.156889e-03 -4.275278e-02 5.375577e-02 > Transition dipole moment: 0 -> 31 2.999572e-01 -7.028543e-03 4.783871e-03 3.000777e-01 7.624153e-01 -1.786478e-02 1.215939e-02 7.627215e-01 > Transition dipole moment: 0 -> 32 -5.730844e-03 -2.506077e-04 8.289728e-02 8.309552e-02 -1.456636e-02 -6.369813e-04 2.107039e-01 2.112078e-01 > Transition dipole moment: 0 -> 33 8.909959e-02 -6.727498e-02 -1.666395e-03 1.116577e-01 2.264686e-01 -1.709960e-01 -4.235554e-03 2.838056e-01 > Transition dipole moment: 0 -> 34 -1.008038e-04 4.747382e-03 -1.219054e-01 1.219979e-01 -2.562176e-04 1.206664e-02 -3.098528e-01 3.100878e-01 > Transition dipole moment: 0 -> 35 1.885465e-02 3.620259e-02 2.198556e-02 4.636259e-02 4.792375e-02 9.201782e-02 5.588173e-02 1.178420e-01 > Transition dipole moment: 0 -> 36 -6.674166e-02 -2.832571e-02 4.692669e-03 7.265546e-02 -1.696404e-01 -7.199680e-02 1.192758e-02 1.846718e-01 > Transition dipole moment: 0 -> 37 1.810983e-02 7.036410e-03 1.404145e-02 2.397163e-02 4.603060e-02 1.788477e-02 3.568981e-02 6.092983e-02 > Transition dipole moment: 0 -> 38 6.300052e-03 -3.334749e-03 4.940225e-04 7.145296e-03 1.601314e-02 -8.476087e-03 1.255680e-03 1.816154e-02 > Transition dipole moment: 0 -> 39 -2.978958e-02 1.954629e-02 4.594243e-04 3.563267e-02 -7.571757e-02 4.968172e-02 1.167740e-03 9.056924e-02 > Transition dipole moment: 0 -> 40 -6.360084e-01 -5.180534e-02 6.484184e-03 6.381478e-01 -1.616573e+00 -1.316761e-01 1.648115e-02 1.622010e+00 > Transition dipole moment: 0 -> 41 1.757799e-02 8.581019e-04 -1.940159e-01 1.948124e-01 4.467881e-02 2.181078e-03 -4.931393e-01 4.951639e-01 > Transition dipole moment: 0 -> 42 -2.915245e-01 2.813891e-01 1.139717e-03 4.051760e-01 -7.409814e-01 7.152198e-01 2.896873e-03 1.029855e+00 > Transition dipole moment: 0 -> 43 4.113613e-01 -1.232583e-02 -3.959205e-03 4.115649e-01 1.045576e+00 -3.132913e-02 -1.006330e-02 1.046094e+00 > Transition dipole moment: 0 -> 44 -3.643523e-03 2.367024e-02 1.535784e-01 1.554345e-01 -9.260915e-03 6.016377e-02 3.903574e-01 3.950752e-01 > Transition dipole moment: 0 -> 45 -1.203306e-02 1.530971e-01 -3.511333e-02 1.575324e-01 -3.058499e-02 3.891340e-01 -8.924921e-02 4.004075e-01 > Transition dipole moment: 0 -> 46 1.341819e-02 1.546688e-02 5.063176e-01 5.067314e-01 3.410564e-02 3.931289e-02 1.286931e+00 1.287983e+00 > Transition dipole moment: 0 -> 47 -4.214643e-01 -4.530092e-02 2.396049e-03 4.238986e-01 -1.071256e+00 -1.151435e-01 6.090149e-03 1.077443e+00 > Transition dipole moment: 0 -> 48 1.140039e-02 7.881948e-04 -1.455954e-01 1.460432e-01 2.897691e-02 2.003392e-03 -3.700667e-01 3.712048e-01 > Transition dipole moment: 0 -> 49 -1.437588e-01 2.066633e-01 -1.286482e-03 2.517498e-01 -3.653984e-01 5.252858e-01 -3.269911e-03 6.398842e-01 < Core kinetic: 6.545398e-06 1.781108e-04 < Core repulsion: 2.185480e+01 5.947040e+02 > Core kinetic: 8.285729e-03 2.254680e-01 > Core repulsion: 2.184288e+01 5.943799e+02 < (inc. core rep.): -1.185671e+01 -3.226402e+02 < Total: -1.185671e+01 -3.226400e+02 < Error: -1.943717e-07 -5.289165e-06 > (inc. core rep.): 4.076661e+00 1.109325e+02 > Total: 4.084947e+00 1.111580e+02 > Error: 6.041413e-03 1.643965e-01 < Atom coordinates: 0 C 1.883519e-05 3.778490e-02 -1.836492e-06 9.967155e-06 1.999491e-02 -9.718295e-07 < Atom coordinates: 1 C 2.822852e+00 -2.834031e-02 3.779502e-03 1.493789e+00 -1.499705e-02 2.000026e-03 < Atom coordinates: 2 H -6.614631e-01 1.967457e+00 1.888512e-03 -3.500312e-01 1.041134e+00 9.993573e-04 < Atom coordinates: 3 H -6.956333e-01 -9.835792e-01 -1.738513e+00 -3.681133e-01 -5.204877e-01 -9.199813e-01 < Atom coordinates: 4 H -6.992347e-01 -9.841604e-01 1.703764e+00 -3.700191e-01 -5.207953e-01 9.015930e-01 < Atom coordinates: 5 H 3.499628e+00 9.826541e-01 -1.702078e+00 1.851923e+00 5.199981e-01 -9.007009e-01 < Atom coordinates: 6 H 3.458247e+00 9.902129e-01 1.719653e+00 1.830025e+00 5.239981e-01 9.100010e-01 < Atom coordinates: 7 H 3.514939e+00 -1.965545e+00 2.876455e-07 1.860025e+00 -1.040121e+00 1.522154e-07 > Atom coordinates: 0 C -1.811141e-05 3.780847e-02 -6.882493e-07 -9.584146e-06 2.000738e-02 -3.642058e-07 > Atom coordinates: 1 C 2.822983e+00 -2.835150e-02 3.779393e-03 1.493858e+00 -1.500297e-02 1.999969e-03 > Atom coordinates: 2 H -6.627881e-01 1.969108e+00 1.881352e-03 -3.507323e-01 1.042007e+00 9.955684e-04 > Atom coordinates: 3 H -6.970311e-01 -9.845068e-01 -1.739881e+00 -3.688529e-01 -5.209786e-01 -9.207052e-01 > Atom coordinates: 4 H -7.006458e-01 -9.851062e-01 1.705112e+00 -3.707658e-01 -5.212957e-01 9.023063e-01 > Atom coordinates: 5 H 3.500643e+00 9.840015e-01 -1.704321e+00 1.852460e+00 5.207111e-01 -9.018876e-01 > Atom coordinates: 6 H 3.459212e+00 9.915684e-01 1.721912e+00 1.830536e+00 5.247154e-01 9.111965e-01 > Atom coordinates: 7 H 3.515974e+00 -1.968173e+00 -1.481149e-06 1.860573e+00 -1.041512e+00 -7.837904e-07 < Center of Mass: 1.409688e+00 4.008515e-03 9.965585e-04 7.459748e-01 2.121215e-03 5.273560e-04 > Center of Mass: 1.409688e+00 4.008513e-03 9.965584e-04 7.459748e-01 2.121214e-03 5.273560e-04 < Atom momenta: 0 C 2.393564e-03 -1.222232e-03 -2.333541e-04 1.994406e-01 -1.018409e-01 -1.944393e-02 < Atom momenta: 1 C -2.608760e-03 7.092939e-04 6.273824e-06 -2.173715e-01 5.910098e-02 5.227582e-04 < Atom momenta: 2 H -6.277903e-04 6.769643e-04 -1.294018e-05 -5.230980e-02 5.640716e-02 -1.078224e-03 < Atom momenta: 3 H -2.672684e-04 2.484570e-04 3.757487e-04 -2.226979e-02 2.070235e-02 3.130877e-02 < Atom momenta: 4 H -3.841251e-04 9.546359e-05 -1.415550e-04 -3.200672e-02 7.954379e-03 -1.179489e-02 < Atom momenta: 5 H 4.689417e-04 -3.790299e-05 -1.783059e-05 3.907395e-02 -3.158217e-03 -1.485710e-03 < Atom momenta: 6 H 5.131757e-04 -3.899568e-05 2.059005e-05 4.275969e-02 -3.249263e-03 1.715639e-03 < Atom momenta: 7 H 5.122625e-04 -4.310479e-04 3.067338e-06 4.268360e-02 -3.591650e-02 2.555819e-04 > Atom momenta: 0 C -2.293536e-03 1.773776e-03 -8.689069e-05 -1.911058e-01 1.477975e-01 -7.240053e-03 > Atom momenta: 1 C 1.401235e-02 -7.136533e-04 -7.560669e-06 1.167561e+00 -5.946423e-02 -6.299828e-04 > Atom momenta: 2 H -1.474978e-02 1.826361e-02 -8.925251e-05 -1.229006e+00 1.521791e+00 -7.436848e-03 > Atom momenta: 3 H -1.516546e-02 -9.634889e-03 -1.419647e-02 -1.263642e+00 -8.028145e-01 -1.182902e+00 > Atom momenta: 4 H -1.542341e-02 -9.980513e-03 1.421816e-02 -1.285135e+00 -8.316132e-01 1.184709e+00 > Atom momenta: 5 H 1.128419e-02 1.432071e-02 -2.391579e-02 9.402402e-01 1.193255e+00 -1.992752e+00 > Atom momenta: 6 H 1.079715e-02 1.440616e-02 2.409363e-02 8.996583e-01 1.200374e+00 2.007570e+00 > Atom momenta: 7 H 1.153850e-02 -2.843520e-02 -1.582643e-05 9.614301e-01 -2.369326e+00 -1.318716e-03 < Energy of MO: 0 occ -1.267333e+00 -3.448617e+01 < Energy of MO: 1 occ -8.274383e-01 -2.251592e+01 < Energy of MO: 2 occ -5.676689e-01 -1.544718e+01 < Energy of MO: 3 occ -5.623184e-01 -1.530159e+01 < Energy of MO: 4 occ -4.990400e-01 -1.357968e+01 < Energy of MO: 5 occ -4.427948e-01 -1.204916e+01 < Energy of MO: 6 occ -4.364660e-01 -1.187694e+01 < Energy of MO: 7 unocc 1.458214e-01 3.968035e+00 < Energy of MO: 8 unocc 1.466681e-01 3.991075e+00 < Energy of MO: 9 unocc 1.509413e-01 4.107354e+00 < Energy of MO: 10 unocc 1.540632e-01 4.192307e+00 < Energy of MO: 11 unocc 1.736482e-01 4.725245e+00 < Energy of MO: 12 unocc 1.783166e-01 4.852280e+00 < Energy of MO: 13 unocc 1.840154e-01 5.007355e+00 > Energy of MO: 0 occ -3.504682e+00 -9.536802e+01 > Energy of MO: 1 occ -3.061381e+00 -8.330509e+01 > Energy of MO: 2 occ -2.781773e+00 -7.569650e+01 > Energy of MO: 3 occ -2.779940e+00 -7.564662e+01 > Energy of MO: 4 occ -2.685452e+00 -7.307545e+01 > Energy of MO: 5 occ -2.626939e+00 -7.148323e+01 > Energy of MO: 6 occ -2.559359e+00 -6.964427e+01 > Energy of MO: 7 unocc -2.498996e+00 -6.800168e+01 > Energy of MO: 8 unocc -2.479658e+00 -6.747548e+01 > Energy of MO: 9 unocc -2.477663e+00 -6.742117e+01 > Energy of MO: 10 unocc -2.415866e+00 -6.573958e+01 > Energy of MO: 11 unocc -2.076400e+00 -5.650216e+01 > Energy of MO: 12 unocc -2.020087e+00 -5.496980e+01 > Energy of MO: 13 unocc -2.000952e+00 -5.444910e+01 < Electronic energy(SCF): -1.212597e+01 -3.299669e+02 > Electronic energy(SCF): 4.111603e+00 1.118833e+02 < Core repulsion energy: 2.185468e+01 5.947008e+02 > Core repulsion energy: 2.182791e+01 5.939725e+02 < Total Dipole moment(SCF): -1.748084e-02 -3.261663e-02 -1.359581e-02 3.942423e-02 -4.443187e-02 -8.290322e-02 -3.455711e-02 1.002064e-01 > Total Dipole moment(SCF): 6.589089e+00 -1.649605e-01 -1.817177e-02 6.591178e+00 1.674780e+01 -4.192879e-01 -4.618805e-02 1.675311e+01 < Electronic Dipole moment(SCF): 1.017590e-02 -2.135297e-02 5.167498e-04 2.365936e-02 2.586456e-02 -5.427385e-02 1.313447e-03 6.013611e-02 > Electronic Dipole moment(SCF): 6.618419e+00 -1.534763e-01 -4.040631e-03 6.620199e+00 1.682235e+01 -3.900979e-01 -1.027026e-02 1.682687e+01 < Core Dipole moment: -2.765674e-02 -1.126366e-02 -1.411256e-02 3.302922e-02 -7.029643e-02 -2.862936e-02 -3.587055e-02 8.395192e-02 > Core Dipole moment: -2.933001e-02 -1.148421e-02 -1.413114e-02 3.452283e-02 -7.454946e-02 -2.918997e-02 -3.591779e-02 8.774829e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.174037e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.159594e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 4.160300e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 3.676911e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 3.744676e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 3.752534e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 3.744136e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 4.257749e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -6.738193e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.527860e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Excitation energies: 1 2.692421e-01 7.326508e+00 -6.094267e-01 (6 -> 8) < Excitation energies: 2 2.853566e-01 7.765009e+00 8.575775e-01 (6 -> 7) < Excitation energies: 3 2.895681e-01 7.879613e+00 -7.903693e-01 (5 -> 7) < Excitation energies: 4 2.934317e-01 7.984746e+00 7.670058e-01 (6 -> 10) < Excitation energies: 5 2.951230e-01 8.030771e+00 5.756707e-01 (6 -> 12) < Excitation energies: 6 3.012249e-01 8.196812e+00 5.902745e-01 (5 -> 13) < Excitation energies: 7 3.232128e-01 8.795137e+00 7.113058e-01 (6 -> 9) < Excitation energies: 8 3.247726e-01 8.837583e+00 8.514946e-01 (4 -> 7) < Excitation energies: 9 3.350542e-01 9.117362e+00 8.498793e-01 (6 -> 11) < Excitation energies: 10 3.402893e-01 9.259817e+00 8.918826e-01 (5 -> 11) < Excitation energies: 11 3.425824e-01 9.322217e+00 5.915003e-01 (5 -> 9) < Excitation energies: 12 3.464540e-01 9.427569e+00 5.808070e-01 (5 -> 8) < Excitation energies: 13 3.490745e-01 9.498877e+00 6.902776e-01 (5 -> 12) < Excitation energies: 14 3.606780e-01 9.814625e+00 5.941442e-01 (6 -> 12) < Excitation energies: 15 3.618291e-01 9.845951e+00 6.406703e-01 (6 -> 13) < Excitation energies: 16 3.880034e-01 1.055819e+01 8.837522e-01 (4 -> 8) < Excitation energies: 17 3.940806e-01 1.072357e+01 9.002066e-01 (4 -> 9) < Excitation energies: 18 4.002297e-01 1.089089e+01 8.971272e-01 (4 -> 10) < Excitation energies: 19 4.018662e-01 1.093542e+01 9.720967e-01 (4 -> 12) < Excitation energies: 20 4.052686e-01 1.102801e+01 9.666561e-01 (4 -> 13) < Excitation energies: 21 4.123176e-01 1.121982e+01 8.585596e-01 (4 -> 11) < Excitation energies: 22 4.336870e-01 1.180132e+01 -7.765407e-01 (3 -> 7) < Excitation energies: 23 4.391882e-01 1.195101e+01 7.679362e-01 (2 -> 7) < Excitation energies: 24 4.635250e-01 1.261326e+01 8.274066e-01 (3 -> 8) < Excitation energies: 25 4.691194e-01 1.276549e+01 7.573184e-01 (3 -> 9) < Excitation energies: 26 4.719690e-01 1.284303e+01 7.530637e-01 (2 -> 8) < Excitation energies: 27 4.755615e-01 1.294079e+01 8.435647e-01 (2 -> 9) < Excitation energies: 28 4.765297e-01 1.296714e+01 8.276821e-01 (3 -> 10) < Excitation energies: 29 4.811551e-01 1.309300e+01 6.630884e-01 (2 -> 10) < Excitation energies: 30 4.873641e-01 1.326196e+01 5.363033e-01 (3 -> 12) < Excitation energies: 31 4.887739e-01 1.330032e+01 7.911777e-01 (3 -> 11) < Excitation energies: 32 4.931871e-01 1.342041e+01 8.266280e-01 (2 -> 11) < Excitation energies: 33 4.949704e-01 1.346894e+01 -7.420233e-01 (2 -> 12) < Excitation energies: 34 5.032737e-01 1.369488e+01 7.214462e-01 (2 -> 13) < Excitation energies: 35 5.036287e-01 1.370454e+01 6.328297e-01 (3 -> 13) < Excitation energies: 36 7.092462e-01 1.929972e+01 9.180126e-01 (1 -> 7) < Excitation energies: 37 7.140370e-01 1.943009e+01 9.312450e-01 (1 -> 8) < Excitation energies: 38 7.171533e-01 1.951489e+01 9.466763e-01 (1 -> 9) < Excitation energies: 39 7.269495e-01 1.978146e+01 9.551115e-01 (1 -> 10) < Excitation energies: 40 7.439494e-01 2.024405e+01 9.833028e-01 (1 -> 12) < Excitation energies: 41 7.468256e-01 2.032232e+01 9.739570e-01 (1 -> 11) < Excitation energies: 42 7.477747e-01 2.034815e+01 9.751903e-01 (1 -> 13) < Excitation energies: 43 1.107613e+00 3.013993e+01 -7.761725e-01 (0 -> 7) < Excitation energies: 44 1.148993e+00 3.126594e+01 9.360804e-01 (0 -> 8) < Excitation energies: 45 1.152975e+00 3.137430e+01 9.470608e-01 (0 -> 9) < Excitation energies: 46 1.162334e+00 3.162897e+01 9.562501e-01 (0 -> 10) < Excitation energies: 47 1.171332e+00 3.187381e+01 8.385748e-01 (0 -> 11) < Excitation energies: 48 1.176318e+00 3.200951e+01 9.933816e-01 (0 -> 12) < Excitation energies: 49 1.181403e+00 3.214788e+01 9.928432e-01 (0 -> 13) > Excitation energies: 1 -5.286820e-02 -1.438628e+00 1.221298e-03 (6 -> 7) > Excitation energies: 2 -3.774621e-02 -1.027135e+00 2.872466e-02 (6 -> 7) > Excitation energies: 3 -1.800621e-02 -4.899778e-01 2.196998e-02 (6 -> 8) > Excitation energies: 4 2.721162e-02 7.404718e-01 9.725418e-01 (6 -> 7) > Excitation energies: 5 4.188517e-02 1.139763e+00 9.430901e-01 (6 -> 8) > Excitation energies: 6 4.296206e-02 1.169067e+00 9.432704e-01 (6 -> 9) > Excitation energies: 7 8.190254e-02 2.228699e+00 2.233034e-02 (6 -> 7) > Excitation energies: 8 8.477052e-02 2.306742e+00 9.583090e-02 (6 -> 7) > Excitation energies: 9 1.541818e-01 4.195534e+00 8.886324e-02 (6 -> 11) > Excitation energies: 10 1.907285e-01 5.190028e+00 3.874807e-02 (6 -> 8) > Excitation energies: 11 1.922928e-01 5.232594e+00 4.036611e-02 (6 -> 9) > Excitation energies: 12 2.037775e-01 5.545113e+00 1.625919e-01 (6 -> 10) > Excitation energies: 13 2.587354e-01 7.040605e+00 9.190189e-01 (5 -> 11) > Excitation energies: 14 2.776833e-01 7.556207e+00 5.463965e-02 (5 -> 11) > Excitation energies: 15 2.806468e-01 7.636850e+00 1.116218e-01 (5 -> 11) > Excitation energies: 16 2.987350e-01 8.129058e+00 3.064640e-01 (5 -> 12) > Excitation energies: 17 3.001423e-01 8.167352e+00 6.790468e-01 (5 -> 12) > Excitation energies: 18 3.008311e-01 8.186096e+00 -1.367888e-01 (5 -> 13) > Excitation energies: 19 3.011316e-01 8.194275e+00 5.531631e-01 (5 -> 12) > Excitation energies: 20 3.027021e-01 8.237008e+00 2.638409e-01 (5 -> 13) > Excitation energies: 21 3.033254e-01 8.253970e+00 6.499813e-01 (5 -> 13) > Excitation energies: 22 3.392963e-01 9.232795e+00 5.634721e-01 (6 -> 11) > Excitation energies: 23 3.490620e-01 9.498536e+00 9.259561e-01 (6 -> 12) > Excitation energies: 24 3.626204e-01 9.867483e+00 8.819644e-02 (5 -> 10) > Excitation energies: 25 3.682420e-01 1.002045e+01 8.805192e-01 (6 -> 13) > Excitation energies: 26 4.117234e-01 1.120365e+01 6.091024e-01 (6 -> 11) > Excitation energies: 27 4.884778e-01 1.329226e+01 2.624110e-01 (4 -> 11) > Excitation energies: 28 5.311451e-01 1.445331e+01 1.705632e-01 (4 -> 12) > Excitation energies: 29 5.482503e-01 1.491877e+01 8.304744e-02 (4 -> 11) > Excitation energies: 30 5.493713e-01 1.494927e+01 4.414656e-02 (4 -> 11) > Excitation energies: 31 5.600455e-01 1.523973e+01 9.234039e-01 (4 -> 11) > Excitation energies: 32 5.873247e-01 1.598205e+01 9.209842e-01 (4 -> 12) > Excitation energies: 33 6.045400e-01 1.645050e+01 9.244997e-01 (4 -> 13) > Excitation energies: 34 6.968286e-01 1.896182e+01 7.347159e-01 (3 -> 11) > Excitation energies: 35 7.021793e-01 1.910743e+01 7.335815e-01 (2 -> 11) > Excitation energies: 36 7.549625e-01 2.054374e+01 7.946080e-01 (3 -> 12) > Excitation energies: 37 7.584208e-01 2.063785e+01 7.937137e-01 (2 -> 12) > Excitation energies: 38 7.720619e-01 2.100904e+01 -7.295106e-01 (3 -> 13) > Excitation energies: 39 7.776556e-01 2.116125e+01 7.282071e-01 (2 -> 13) > Excitation energies: 40 8.679405e-01 2.361805e+01 9.342317e-01 (1 -> 11) > Excitation energies: 41 8.919261e-01 2.427074e+01 9.435929e-01 (1 -> 12) > Excitation energies: 42 9.109985e-01 2.478973e+01 9.223389e-01 (1 -> 13) > Excitation energies: 43 9.775377e-01 2.660037e+01 9.743371e-01 (0 -> 7) > Excitation energies: 44 1.007811e+00 2.742414e+01 9.934127e-01 (0 -> 8) > Excitation energies: 45 1.009436e+00 2.746837e+01 9.940995e-01 (0 -> 9) > Excitation energies: 46 1.043609e+00 2.839828e+01 9.849284e-01 (0 -> 10) > Excitation energies: 47 1.381033e+00 3.758013e+01 9.849486e-01 (0 -> 11) > Excitation energies: 48 1.426349e+00 3.881325e+01 9.786347e-01 (0 -> 12) > Excitation energies: 49 1.444887e+00 3.931770e+01 9.771031e-01 (0 -> 13) < Total dipole moment: 0 -1.748084e-02 -3.261663e-02 -1.359581e-02 3.942423e-02 -4.443187e-02 -8.290322e-02 -3.455711e-02 1.002064e-01 < Total dipole moment: 1 -2.476177e-02 -8.167742e-02 -1.659226e-02 8.694625e-02 -6.293816e-02 -2.076033e-01 -4.217334e-02 2.209954e-01 < Total dipole moment: 2 -3.853994e-02 -3.834490e-02 -3.535501e-02 6.485087e-02 -9.795877e-02 -9.746303e-02 -8.986349e-02 1.648345e-01 < Total dipole moment: 3 -9.103444e-02 -5.121152e-02 -4.010830e-02 1.118864e-01 -2.313865e-01 -1.301667e-01 -1.019452e-01 2.843869e-01 < Total dipole moment: 4 1.040675e-01 8.479007e-02 2.361838e-02 1.362983e-01 2.645132e-01 2.155149e-01 6.003194e-02 3.464358e-01 < Total dipole moment: 5 6.117769e-02 4.019689e-02 9.200698e-03 7.377772e-02 1.554982e-01 1.021703e-01 2.338585e-02 1.875243e-01 < Total dipole moment: 6 1.575122e-02 2.950655e-02 5.747433e-03 3.393774e-02 4.003562e-02 7.499817e-02 1.460852e-02 8.626115e-02 < Total dipole moment: 7 -1.876389e-02 -1.123763e-01 -9.744331e-03 1.143480e-01 -4.769306e-02 -2.856321e-01 -2.476762e-02 2.906437e-01 < Total dipole moment: 8 -1.016160e-01 -6.546052e-02 -5.426678e-02 1.324982e-01 -2.582822e-01 -1.663841e-01 -1.379324e-01 3.367769e-01 < Total dipole moment: 9 1.868432e-02 -1.610778e-02 -4.851452e-03 2.514161e-02 4.749081e-02 -4.094189e-02 -1.233116e-02 6.390362e-02 < Total dipole moment: 10 -3.564586e-02 -3.164296e-02 -5.675623e-03 4.800122e-02 -9.060276e-02 -8.042839e-02 -1.442600e-02 1.220070e-01 < Total dipole moment: 11 -4.586912e-02 -1.011228e-01 -1.989256e-02 1.128074e-01 -1.165877e-01 -2.570286e-01 -5.056184e-02 2.867279e-01 < Total dipole moment: 12 -2.255797e-02 -8.347154e-02 -1.789477e-02 8.829826e-02 -5.733664e-02 -2.121635e-01 -4.548398e-02 2.244318e-01 < Total dipole moment: 13 1.790712e-02 -2.103286e-02 -2.130579e-03 2.770533e-02 4.551537e-02 -5.346021e-02 -5.415392e-03 7.041995e-02 < Total dipole moment: 14 4.496620e-02 1.909624e-02 8.366164e-03 4.956428e-02 1.142927e-01 4.853781e-02 2.126467e-02 1.259799e-01 < Total dipole moment: 15 4.698064e-02 8.114429e-03 7.113901e-03 4.820406e-02 1.194129e-01 2.062483e-02 1.808174e-02 1.225225e-01 < Total dipole moment: 16 -6.403903e-02 -5.455961e-02 -5.515060e-02 1.005949e-01 -1.627710e-01 -1.386767e-01 -1.401789e-01 2.556868e-01 < Total dipole moment: 17 -5.651686e-02 -1.846108e-01 -7.275063e-03 1.932051e-01 -1.436516e-01 -4.692339e-01 -1.849137e-02 4.910786e-01 < Total dipole moment: 18 9.609881e-02 1.117499e-01 2.133672e-02 1.489238e-01 2.442589e-01 2.840401e-01 5.423255e-02 3.785265e-01 < Total dipole moment: 19 3.087063e-02 -2.605917e-02 -1.071432e-02 4.179560e-02 7.846532e-02 -6.623582e-02 -2.723309e-02 1.062339e-01 < Total dipole moment: 20 -3.151668e-02 -2.757702e-02 -1.559099e-02 4.468638e-02 -8.010743e-02 -7.009380e-02 -3.962836e-02 1.135815e-01 < Total dipole moment: 21 -4.532802e-02 -5.097628e-02 -2.237034e-02 7.178887e-02 -1.152124e-01 -1.295688e-01 -5.685974e-02 1.824692e-01 < Total dipole moment: 22 -1.364860e-01 -6.838418e-02 -3.615857e-02 1.568829e-01 -3.469128e-01 -1.738153e-01 -9.190595e-02 3.987567e-01 < Total dipole moment: 23 -7.999223e-02 -3.553503e-02 -5.059725e-02 1.011018e-01 -2.033200e-01 -9.032106e-02 -1.286054e-01 2.569752e-01 < Total dipole moment: 24 -8.584669e-02 -5.939191e-02 -3.674272e-02 1.106665e-01 -2.182006e-01 -1.509592e-01 -9.339069e-02 2.812863e-01 < Total dipole moment: 25 -7.572384e-02 -1.361499e-01 -9.477694e-03 1.560792e-01 -1.924708e-01 -3.460586e-01 -2.408990e-02 3.967139e-01 < Total dipole moment: 26 -6.071555e-02 -6.713693e-02 -3.836624e-02 9.831436e-02 -1.543236e-01 -1.706451e-01 -9.751727e-02 2.498902e-01 < Total dipole moment: 27 -5.177858e-02 -1.442806e-01 -1.119602e-02 1.536986e-01 -1.316080e-01 -3.667249e-01 -2.845744e-02 3.906631e-01 < Total dipole moment: 28 3.554191e-02 6.734911e-02 2.438671e-02 7.996150e-02 9.033854e-02 1.711844e-01 6.198484e-02 2.032419e-01 < Total dipole moment: 29 3.954311e-02 5.495206e-02 5.294184e-03 6.790740e-02 1.005086e-01 1.396742e-01 1.345648e-02 1.726034e-01 < Total dipole moment: 30 8.232274e-03 1.898639e-02 -1.418871e-04 2.069477e-02 2.092436e-02 4.825860e-02 -3.606412e-04 5.260087e-02 < Total dipole moment: 31 -6.889869e-02 -3.270746e-02 -8.050875e-03 7.669175e-02 -1.751230e-01 -8.313410e-02 -2.046329e-02 1.949310e-01 < Total dipole moment: 32 -2.986524e-02 -5.417888e-03 -2.316403e-02 3.818191e-02 -7.590988e-02 -1.377090e-02 -5.887711e-02 9.704875e-02 < Total dipole moment: 33 -1.364822e-02 -2.119425e-02 -1.103533e-02 2.751815e-02 -3.469032e-02 -5.387042e-02 -2.804903e-02 6.994418e-02 < Total dipole moment: 34 -2.246994e-02 -1.298707e-02 -1.061755e-02 2.804094e-02 -5.711290e-02 -3.300985e-02 -2.698712e-02 7.127299e-02 < Total dipole moment: 35 -2.364910e-02 -1.590260e-02 -7.680116e-03 2.951537e-02 -6.011003e-02 -4.042039e-02 -1.952091e-02 7.502059e-02 < Total dipole moment: 36 -8.031881e-02 -6.304197e-02 -5.609515e-02 1.164992e-01 -2.041501e-01 -1.602367e-01 -1.425797e-01 2.961115e-01 < Total dipole moment: 37 -3.961389e-02 -5.085997e-02 -5.457038e-02 8.446256e-02 -1.006885e-01 -1.292732e-01 -1.387041e-01 2.146825e-01 < Total dipole moment: 38 -2.192342e-02 -1.940131e-01 5.645906e-04 1.952486e-01 -5.572379e-02 -4.931322e-01 1.435046e-03 4.962726e-01 < Total dipole moment: 39 1.352609e-01 1.276344e-01 2.849069e-02 1.881430e-01 3.437991e-01 3.244145e-01 7.241611e-02 4.782119e-01 < Total dipole moment: 40 6.047490e-02 -2.430545e-02 -6.964268e-03 6.554746e-02 1.537119e-01 -6.177830e-02 -1.770141e-02 1.666051e-01 < Total dipole moment: 41 -1.177017e-03 -3.513170e-02 -1.077315e-02 3.676523e-02 -2.991679e-03 -8.929589e-02 -2.738262e-02 9.344792e-02 < Total dipole moment: 42 -1.223831e-03 -2.698708e-02 -1.071676e-02 2.906285e-02 -3.110669e-03 -6.859432e-02 -2.723929e-02 7.387040e-02 < Total dipole moment: 43 -1.147715e-01 -8.526761e-02 -5.622412e-02 1.536367e-01 -2.917202e-01 -2.167287e-01 -1.429075e-01 3.905055e-01 < Total dipole moment: 44 -9.461157e-02 -7.675195e-02 -6.747197e-02 1.392648e-01 -2.404787e-01 -1.950840e-01 -1.714967e-01 3.539758e-01 < Total dipole moment: 45 -7.283238e-02 -2.170967e-01 -1.074771e-02 2.292402e-01 -1.851215e-01 -5.518050e-01 -2.731796e-02 5.826706e-01 < Total dipole moment: 46 8.216606e-02 9.917483e-02 1.690416e-02 1.298948e-01 2.088453e-01 2.520773e-01 4.296609e-02 3.301597e-01 < Total dipole moment: 47 -7.818807e-02 -6.822261e-02 -3.623975e-02 1.099137e-01 -1.987343e-01 -1.734046e-01 -9.211227e-02 2.793728e-01 < Total dipole moment: 48 7.903784e-03 -5.048460e-02 -1.869767e-02 5.441293e-02 2.008942e-02 -1.283191e-01 -4.752476e-02 1.383039e-01 < Total dipole moment: 49 -5.462987e-02 -5.060000e-02 -2.304673e-02 7.794828e-02 -1.388553e-01 -1.286124e-01 -5.857895e-02 1.981248e-01 > Total dipole moment: 0 6.589089e+00 -1.649605e-01 -1.817177e-02 6.591178e+00 1.674780e+01 -4.192879e-01 -4.618805e-02 1.675311e+01 > Total dipole moment: 1 6.589090e+00 -1.649605e-01 -1.817176e-02 6.591180e+00 1.674780e+01 -4.192879e-01 -4.618803e-02 1.675311e+01 > Total dipole moment: 2 6.589914e+00 -1.649643e-01 -1.816667e-02 6.592004e+00 1.674989e+01 -4.192975e-01 -4.617509e-02 1.675521e+01 > Total dipole moment: 3 6.589718e+00 -1.649764e-01 -1.817608e-02 6.591807e+00 1.674939e+01 -4.193282e-01 -4.619899e-02 1.675471e+01 > Total dipole moment: 4 7.531760e+00 -1.691986e-01 -1.229570e-02 7.533670e+00 1.914383e+01 -4.300600e-01 -3.125257e-02 1.914868e+01 > Total dipole moment: 5 7.694676e+00 -1.972952e-01 -2.729548e-02 7.697253e+00 1.955792e+01 -5.014745e-01 -6.937821e-02 1.956447e+01 > Total dipole moment: 6 7.690684e+00 -2.016264e-01 -2.055784e-02 7.693354e+00 1.954777e+01 -5.124833e-01 -5.225283e-02 1.955456e+01 > Total dipole moment: 7 6.589616e+00 -1.649816e-01 -1.817105e-02 6.591706e+00 1.674914e+01 -4.193415e-01 -4.618621e-02 1.675445e+01 > Total dipole moment: 8 6.599324e+00 -1.653305e-01 -1.813420e-02 6.601420e+00 1.677381e+01 -4.202283e-01 -4.609255e-02 1.677914e+01 > Total dipole moment: 9 6.584976e+00 -1.682509e-01 -1.842978e-02 6.587151e+00 1.673734e+01 -4.276513e-01 -4.684383e-02 1.674287e+01 > Total dipole moment: 10 6.591125e+00 -1.650222e-01 -1.818937e-02 6.593215e+00 1.675297e+01 -4.194446e-01 -4.623278e-02 1.675828e+01 > Total dipole moment: 11 6.591385e+00 -1.650320e-01 -1.817439e-02 6.593476e+00 1.675363e+01 -4.194696e-01 -4.619469e-02 1.675895e+01 > Total dipole moment: 12 6.560412e+00 -1.722871e-01 -1.937772e-02 6.562702e+00 1.667491e+01 -4.379101e-01 -4.925325e-02 1.668073e+01 > Total dipole moment: 13 6.492071e+00 -5.531638e-01 -4.291764e-02 6.515737e+00 1.650120e+01 -1.406002e+00 -1.090858e-01 1.656135e+01 > Total dipole moment: 14 6.589084e+00 -1.662665e-01 -1.825649e-02 6.591206e+00 1.674778e+01 -4.226073e-01 -4.640338e-02 1.675318e+01 > Total dipole moment: 15 6.590559e+00 -1.675857e-01 -1.850691e-02 6.592715e+00 1.675153e+01 -4.259606e-01 -4.703987e-02 1.675701e+01 > Total dipole moment: 16 6.613372e+00 -2.140390e-01 -1.704189e-02 6.616856e+00 1.680952e+01 -5.440330e-01 -4.331618e-02 1.681837e+01 > Total dipole moment: 17 6.697037e+00 -4.202044e-01 -1.247980e-02 6.710219e+00 1.702217e+01 -1.068053e+00 -3.172049e-02 1.705568e+01 > Total dipole moment: 18 6.592884e+00 -1.560279e-01 -1.808113e-02 6.594754e+00 1.675744e+01 -3.965835e-01 -4.595765e-02 1.676220e+01 > Total dipole moment: 19 6.651618e+00 -3.254621e-01 -1.470254e-02 6.659592e+00 1.690673e+01 -8.272422e-01 -3.737014e-02 1.692700e+01 > Total dipole moment: 20 6.578694e+00 -1.175269e-01 -1.875635e-02 6.579770e+00 1.672138e+01 -2.987236e-01 -4.767389e-02 1.672411e+01 > Total dipole moment: 21 6.430453e+00 1.818630e-01 -2.582998e-02 6.433076e+00 1.634459e+01 4.622496e-01 -6.565328e-02 1.635125e+01 > Total dipole moment: 22 6.387372e+00 -2.140597e-01 -2.861142e-02 6.391021e+00 1.623508e+01 -5.440855e-01 -7.272300e-02 1.624436e+01 > Total dipole moment: 23 6.343436e+00 -6.815472e-01 -1.039224e-02 6.379953e+00 1.612341e+01 -1.732321e+00 -2.641445e-02 1.621623e+01 > Total dipole moment: 24 6.584177e+00 -1.653219e-01 -1.850700e-02 6.586279e+00 1.673531e+01 -4.202065e-01 -4.704012e-02 1.674065e+01 > Total dipole moment: 25 6.249763e+00 7.807658e-01 -1.695336e-02 6.298366e+00 1.588532e+01 1.984509e+00 -4.309116e-02 1.600885e+01 > Total dipole moment: 26 6.123932e+00 -2.240262e-01 -3.632042e-02 6.128136e+00 1.556548e+01 -5.694178e-01 -9.231731e-02 1.557617e+01 > Total dipole moment: 27 6.503316e+00 -2.012697e-01 -2.075316e-02 6.506462e+00 1.652978e+01 -5.115767e-01 -5.274929e-02 1.653778e+01 > Total dipole moment: 28 6.524209e+00 -1.926155e-01 -1.885613e-02 6.527079e+00 1.658289e+01 -4.895798e-01 -4.792751e-02 1.659018e+01 > Total dipole moment: 29 6.580794e+00 -1.687259e-01 -1.840130e-02 6.582983e+00 1.672671e+01 -4.288586e-01 -4.677145e-02 1.673228e+01 > Total dipole moment: 30 6.584337e+00 -1.668351e-01 -1.830366e-02 6.586476e+00 1.673572e+01 -4.240526e-01 -4.652327e-02 1.674116e+01 > Total dipole moment: 31 5.551902e+00 -5.497684e-01 -4.500551e-02 5.579238e+00 1.411153e+01 -1.397372e+00 -1.143926e-01 1.418101e+01 > Total dipole moment: 32 5.889864e+00 -6.385248e-01 -9.045581e-03 5.924381e+00 1.497054e+01 -1.622968e+00 -2.299158e-02 1.505828e+01 > Total dipole moment: 33 5.732014e+00 7.620125e-01 -1.555120e-02 5.782464e+00 1.456933e+01 1.936843e+00 -3.952722e-02 1.469756e+01 > Total dipole moment: 34 5.228067e+00 -6.320530e-01 -4.787345e-02 5.266352e+00 1.328842e+01 -1.606519e+00 -1.216822e-01 1.338574e+01 > Total dipole moment: 35 5.235587e+00 -6.323677e-01 -4.763295e-02 5.273853e+00 1.330754e+01 -1.607319e+00 -1.210709e-01 1.340480e+01 > Total dipole moment: 36 5.621984e+00 -6.666918e-01 -6.791957e-03 5.661381e+00 1.428966e+01 -1.694562e+00 -1.726344e-02 1.438980e+01 > Total dipole moment: 37 5.629407e+00 -6.690673e-01 -5.768493e-03 5.669030e+00 1.430853e+01 -1.700600e+00 -1.466205e-02 1.440924e+01 > Total dipole moment: 38 5.477919e+00 8.664995e-01 -1.287508e-02 5.546042e+00 1.392348e+01 2.202422e+00 -3.272518e-02 1.409664e+01 > Total dipole moment: 39 5.486696e+00 8.667769e-01 -1.263760e-02 5.554754e+00 1.394579e+01 2.203128e+00 -3.212158e-02 1.411878e+01 > Total dipole moment: 40 5.933340e+00 -5.839356e-01 -4.481468e-02 5.962173e+00 1.508105e+01 -1.484217e+00 -1.139076e-01 1.515434e+01 > Total dipole moment: 41 6.241419e+00 -6.606224e-01 -7.108599e-03 6.276288e+00 1.586411e+01 -1.679135e+00 -1.806826e-02 1.595274e+01 > Total dipole moment: 42 6.107786e+00 7.533039e-01 -1.449251e-02 6.154082e+00 1.552445e+01 1.914708e+00 -3.683628e-02 1.564212e+01 > Total dipole moment: 43 7.165935e+00 -1.640787e-01 -9.447677e-03 7.167819e+00 1.821399e+01 -4.170464e-01 -2.401360e-02 1.821878e+01 > Total dipole moment: 44 7.322111e+00 -1.830972e-01 -2.432079e-02 7.324440e+00 1.861095e+01 -4.653867e-01 -6.181730e-02 1.861687e+01 > Total dipole moment: 45 7.323551e+00 -1.885778e-01 -1.584435e-02 7.325996e+00 1.861461e+01 -4.793170e-01 -4.027232e-02 1.862083e+01 > Total dipole moment: 46 5.190812e+00 -3.324773e-01 -6.087238e-02 5.201805e+00 1.319373e+01 -8.450732e-01 -1.547222e-01 1.322167e+01 > Total dipole moment: 47 5.583154e+00 -6.397121e-01 -4.801638e-02 5.619889e+00 1.419097e+01 -1.625986e+00 -1.220455e-01 1.428434e+01 > Total dipole moment: 48 5.975713e+00 -6.792927e-01 -6.598654e-03 6.014202e+00 1.518875e+01 -1.726590e+00 -1.677211e-02 1.528658e+01 > Total dipole moment: 49 5.834192e+00 8.537630e-01 -1.319433e-02 5.896345e+00 1.482904e+01 2.170049e+00 -3.353665e-02 1.498702e+01 < Electronic dipole moment: 0 1.017590e-02 -2.135297e-02 5.167498e-04 2.365936e-02 2.586456e-02 -5.427385e-02 1.313447e-03 6.013611e-02 < Electronic dipole moment: 1 2.894967e-03 -7.041377e-02 -2.479705e-03 7.051687e-02 7.358273e-03 -1.789740e-01 -6.302783e-03 1.792360e-01 < Electronic dipole moment: 2 -1.088320e-02 -2.708124e-02 -2.124245e-02 3.609819e-02 -2.766234e-02 -6.883367e-02 -5.399294e-02 9.175248e-02 < Electronic dipole moment: 3 -6.337771e-02 -3.994786e-02 -2.599574e-02 7.929908e-02 -1.610901e-01 -1.015374e-01 -6.607460e-02 2.015582e-01 < Electronic dipole moment: 4 1.317242e-01 9.605373e-02 3.773094e-02 1.673356e-01 3.348096e-01 2.441443e-01 9.590250e-02 4.253248e-01 < Electronic dipole moment: 5 8.883442e-02 5.146054e-02 2.331326e-02 1.052770e-01 2.257946e-01 1.307997e-01 5.925640e-02 2.675875e-01 < Electronic dipole moment: 6 4.340796e-02 4.077020e-02 1.985999e-02 6.277642e-02 1.103321e-01 1.036275e-01 5.047907e-02 1.595618e-01 < Electronic dipole moment: 7 8.892846e-03 -1.011127e-01 4.368227e-03 1.015969e-01 2.260336e-02 -2.570028e-01 1.110293e-02 2.582337e-01 < Electronic dipole moment: 8 -7.395927e-02 -5.419687e-02 -4.015422e-02 1.000981e-01 -1.879857e-01 -1.377547e-01 -1.020619e-01 2.544241e-01 < Electronic dipole moment: 9 4.634105e-02 -4.844121e-03 9.261106e-03 4.750502e-02 1.177872e-01 -1.231253e-02 2.353939e-02 1.207457e-01 < Electronic dipole moment: 10 -7.989124e-03 -2.037930e-02 8.436936e-03 2.345899e-02 -2.030633e-02 -5.179903e-02 2.144456e-02 5.962681e-02 < Electronic dipole moment: 11 -1.821238e-02 -8.985915e-02 -5.779997e-03 9.186820e-02 -4.629127e-02 -2.283992e-01 -1.469129e-02 2.335057e-01 < Electronic dipole moment: 12 5.098772e-03 -7.220789e-02 -3.782212e-03 7.248643e-02 1.295979e-02 -1.835342e-01 -9.613425e-03 1.842422e-01 < Electronic dipole moment: 13 4.556386e-02 -9.769204e-03 1.198198e-02 4.811518e-02 1.158118e-01 -2.483085e-02 3.045516e-02 1.222966e-01 < Electronic dipole moment: 14 7.262293e-02 3.035989e-02 2.247872e-02 8.186029e-02 1.845891e-01 7.716717e-02 5.713523e-02 2.080681e-01 < Electronic dipole moment: 15 7.463737e-02 1.937808e-02 2.122646e-02 7.998006e-02 1.897093e-01 4.925419e-02 5.395229e-02 2.032891e-01 < Electronic dipole moment: 16 -3.638230e-02 -4.329595e-02 -4.103804e-02 6.987369e-02 -9.247459e-02 -1.100474e-01 -1.043083e-01 1.776012e-01 < Electronic dipole moment: 17 -2.886013e-02 -1.733471e-01 6.837496e-03 1.758661e-01 -7.335514e-02 -4.406045e-01 1.737919e-02 4.470071e-01 < Electronic dipole moment: 18 1.237555e-01 1.230136e-01 3.544928e-02 1.780574e-01 3.145553e-01 3.126695e-01 9.010310e-02 4.525768e-01 < Electronic dipole moment: 19 5.852736e-02 -1.479551e-02 3.398240e-03 6.046410e-02 1.487618e-01 -3.760645e-02 8.637467e-03 1.536844e-01 < Electronic dipole moment: 20 -3.859944e-03 -1.631336e-02 -1.478436e-03 1.682887e-02 -9.811001e-03 -4.146444e-02 -3.757809e-03 4.277472e-02 < Electronic dipole moment: 21 -1.767129e-02 -3.971262e-02 -8.257778e-03 4.424429e-02 -4.491594e-02 -1.009394e-01 -2.098918e-02 1.124578e-01 < Electronic dipole moment: 22 -1.088292e-01 -5.712052e-02 -2.204602e-02 1.248703e-01 -2.766163e-01 -1.451859e-01 -5.603539e-02 3.173886e-01 < Electronic dipole moment: 23 -5.233549e-02 -2.427138e-02 -3.648469e-02 6.825860e-02 -1.330236e-01 -6.169170e-02 -9.273486e-02 1.734961e-01 < Electronic dipole moment: 24 -5.818996e-02 -4.812825e-02 -2.263016e-02 7.883225e-02 -1.479041e-01 -1.223298e-01 -5.752013e-02 2.003716e-01 < Electronic dipole moment: 25 -4.806710e-02 -1.248863e-01 4.634865e-03 1.338974e-01 -1.221744e-01 -3.174293e-01 1.178065e-02 3.403332e-01 < Electronic dipole moment: 26 -3.305881e-02 -5.587327e-02 -2.425368e-02 6.930331e-02 -8.402713e-02 -1.420157e-01 -6.164672e-02 1.761515e-01 < Electronic dipole moment: 27 -2.412184e-02 -1.330170e-01 2.916541e-03 1.352179e-01 -6.131162e-02 -3.380955e-01 7.413109e-03 3.436898e-01 < Electronic dipole moment: 28 6.319865e-02 7.861277e-02 3.849927e-02 1.079640e-01 1.606350e-01 1.998138e-01 9.785539e-02 2.744172e-01 < Electronic dipole moment: 29 6.719985e-02 6.621572e-02 1.940674e-02 9.631699e-02 1.708050e-01 1.683036e-01 4.932703e-02 2.448134e-01 < Electronic dipole moment: 30 3.588901e-02 3.025005e-02 1.397067e-02 4.897209e-02 9.122079e-02 7.688796e-02 3.550991e-02 1.244747e-01 < Electronic dipole moment: 31 -4.124195e-02 -2.144381e-02 6.061684e-03 4.687728e-02 -1.048266e-01 -5.450474e-02 1.540727e-02 1.191502e-01 < Electronic dipole moment: 32 -2.208500e-03 5.845767e-03 -9.051472e-03 1.099907e-02 -5.613447e-03 1.485846e-02 -2.300655e-02 2.795686e-02 < Electronic dipole moment: 33 1.400852e-02 -9.930594e-03 3.077225e-03 1.744490e-02 3.560611e-02 -2.524106e-02 7.821528e-03 4.434053e-02 < Electronic dipole moment: 34 5.186797e-03 -1.723417e-03 3.495011e-03 6.487537e-03 1.318353e-02 -4.380491e-03 8.883433e-03 1.648968e-02 < Electronic dipole moment: 35 4.007638e-03 -4.638947e-03 6.432442e-03 8.885792e-03 1.018640e-02 -1.179103e-02 1.634964e-02 2.258544e-02 < Electronic dipole moment: 36 -5.266207e-02 -5.177831e-02 -4.198260e-02 8.495190e-02 -1.338537e-01 -1.316074e-01 -1.067091e-01 2.159262e-01 < Electronic dipole moment: 37 -1.195715e-02 -3.959632e-02 -4.045782e-02 5.785912e-02 -3.039206e-02 -1.006438e-01 -1.028335e-01 1.470632e-01 < Electronic dipole moment: 38 5.733316e-03 -1.827494e-01 1.467715e-02 1.834275e-01 1.457264e-02 -4.645028e-01 3.730560e-02 4.662263e-01 < Electronic dipole moment: 39 1.629177e-01 1.388981e-01 4.260324e-02 2.182885e-01 4.140955e-01 3.530438e-01 1.082867e-01 5.548342e-01 < Electronic dipole moment: 40 8.813163e-02 -1.304179e-02 7.148291e-03 8.937769e-02 2.240083e-01 -3.314894e-02 1.816915e-02 2.271755e-01 < Electronic dipole moment: 41 2.647972e-02 -2.386804e-02 3.339407e-03 3.580518e-02 6.730475e-02 -6.066653e-02 8.487929e-03 9.100770e-02 < Electronic dipole moment: 42 2.643291e-02 -1.572342e-02 3.395801e-03 3.094279e-02 6.718576e-02 -3.996496e-02 8.631267e-03 7.864873e-02 < Electronic dipole moment: 43 -8.711481e-02 -7.400395e-02 -4.211156e-02 1.218153e-01 -2.214238e-01 -1.880993e-01 -1.070369e-01 3.096236e-01 < Electronic dipole moment: 44 -6.695483e-02 -6.548830e-02 -5.335941e-02 1.077910e-01 -1.701822e-01 -1.664547e-01 -1.356261e-01 2.739774e-01 < Electronic dipole moment: 45 -4.517564e-02 -2.058331e-01 3.364849e-03 2.107592e-01 -1.148250e-01 -5.231756e-01 8.552594e-03 5.356964e-01 < Electronic dipole moment: 46 1.098228e-01 1.104385e-01 3.101672e-02 1.588072e-01 2.791418e-01 2.807067e-01 7.883665e-02 4.036478e-01 < Electronic dipole moment: 47 -5.053134e-02 -5.695895e-02 -2.212719e-02 7.929282e-02 -1.284379e-01 -1.447752e-01 -5.624172e-02 2.015423e-01 < Electronic dipole moment: 48 3.556052e-02 -3.922094e-02 -4.585116e-03 5.313997e-02 9.038585e-02 -9.968971e-02 -1.165420e-02 1.350684e-01 < Electronic dipole moment: 49 -2.697313e-02 -3.933635e-02 -8.934171e-03 4.852543e-02 -6.855888e-02 -9.998304e-02 -2.270840e-02 1.233394e-01 > Electronic dipole moment: 0 6.618419e+00 -1.534763e-01 -4.040631e-03 6.620199e+00 1.682235e+01 -3.900979e-01 -1.027026e-02 1.682687e+01 > Electronic dipole moment: 1 6.618420e+00 -1.534763e-01 -4.040622e-03 6.620201e+00 1.682235e+01 -3.900980e-01 -1.027024e-02 1.682687e+01 > Electronic dipole moment: 2 6.619244e+00 -1.534801e-01 -4.035530e-03 6.621025e+00 1.682444e+01 -3.901075e-01 -1.025730e-02 1.682897e+01 > Electronic dipole moment: 3 6.619048e+00 -1.534922e-01 -4.044935e-03 6.620828e+00 1.682394e+01 -3.901382e-01 -1.028120e-02 1.682847e+01 > Electronic dipole moment: 4 7.561090e+00 -1.577144e-01 1.835438e-03 7.562735e+00 1.921838e+01 -4.008700e-01 4.665219e-03 1.922256e+01 > Electronic dipole moment: 5 7.724006e+00 -1.858110e-01 -1.316434e-02 7.726252e+00 1.963247e+01 -4.722845e-01 -3.346042e-02 1.963818e+01 > Electronic dipole moment: 6 7.720014e+00 -1.901422e-01 -6.426698e-03 7.722358e+00 1.962232e+01 -4.832933e-01 -1.633504e-02 1.962828e+01 > Electronic dipole moment: 7 6.618946e+00 -1.534974e-01 -4.039906e-03 6.620727e+00 1.682369e+01 -3.901515e-01 -1.026842e-02 1.682821e+01 > Electronic dipole moment: 8 6.628654e+00 -1.538463e-01 -4.003057e-03 6.630441e+00 1.684836e+01 -3.910384e-01 -1.017476e-02 1.685290e+01 > Electronic dipole moment: 9 6.614306e+00 -1.567667e-01 -4.298635e-03 6.616165e+00 1.681189e+01 -3.984613e-01 -1.092604e-02 1.681662e+01 > Electronic dipole moment: 10 6.620455e+00 -1.535379e-01 -4.058229e-03 6.622236e+00 1.682752e+01 -3.902546e-01 -1.031499e-02 1.683205e+01 > Electronic dipole moment: 11 6.620715e+00 -1.535478e-01 -4.043243e-03 6.622497e+00 1.682818e+01 -3.902797e-01 -1.027690e-02 1.683271e+01 > Electronic dipole moment: 12 6.589742e+00 -1.608028e-01 -5.246575e-03 6.591706e+00 1.674946e+01 -4.087202e-01 -1.333546e-02 1.675445e+01 > Electronic dipole moment: 13 6.521402e+00 -5.416796e-01 -2.878650e-02 6.543923e+00 1.657575e+01 -1.376812e+00 -7.316800e-02 1.663300e+01 > Electronic dipole moment: 14 6.618414e+00 -1.547823e-01 -4.125348e-03 6.620225e+00 1.682233e+01 -3.934173e-01 -1.048559e-02 1.682694e+01 > Electronic dipole moment: 15 6.619889e+00 -1.561015e-01 -4.375764e-03 6.621731e+00 1.682608e+01 -3.967706e-01 -1.112208e-02 1.683076e+01 > Electronic dipole moment: 16 6.642702e+00 -2.025548e-01 -2.910751e-03 6.645790e+00 1.688407e+01 -5.148430e-01 -7.398393e-03 1.689192e+01 > Electronic dipole moment: 17 6.726367e+00 -4.087202e-01 1.651343e-03 6.738774e+00 1.709672e+01 -1.038863e+00 4.197296e-03 1.712826e+01 > Electronic dipole moment: 18 6.622214e+00 -1.445437e-01 -3.949984e-03 6.623792e+00 1.683199e+01 -3.673936e-01 -1.003986e-02 1.683600e+01 > Electronic dipole moment: 19 6.680948e+00 -3.139778e-01 -5.713967e-04 6.688321e+00 1.698128e+01 -7.980522e-01 -1.452346e-03 1.700002e+01 > Electronic dipole moment: 20 6.608024e+00 -1.060427e-01 -4.625207e-03 6.608876e+00 1.679592e+01 -2.695336e-01 -1.175611e-02 1.679809e+01 > Electronic dipole moment: 21 6.459783e+00 1.933472e-01 -1.169884e-02 6.462687e+00 1.641913e+01 4.914396e-01 -2.973549e-02 1.642651e+01 > Electronic dipole moment: 22 6.416702e+00 -2.025755e-01 -1.448028e-02 6.419915e+00 1.630963e+01 -5.148956e-01 -3.680521e-02 1.631780e+01 > Electronic dipole moment: 23 6.372766e+00 -6.700630e-01 3.738900e-03 6.407897e+00 1.619796e+01 -1.703131e+00 9.503337e-03 1.628725e+01 > Electronic dipole moment: 24 6.613507e+00 -1.538377e-01 -4.375862e-03 6.615298e+00 1.680986e+01 -3.910165e-01 -1.112233e-02 1.681441e+01 > Electronic dipole moment: 25 6.279093e+00 7.922500e-01 -2.822222e-03 6.328876e+00 1.595986e+01 2.013699e+00 -7.173373e-03 1.608640e+01 > Electronic dipole moment: 26 6.153262e+00 -2.125419e-01 -2.218927e-02 6.156971e+00 1.564003e+01 -5.402279e-01 -5.639952e-02 1.564946e+01 > Electronic dipole moment: 27 6.532646e+00 -1.897855e-01 -6.622022e-03 6.535405e+00 1.660433e+01 -4.823868e-01 -1.683150e-02 1.661135e+01 > Electronic dipole moment: 28 6.553539e+00 -1.811312e-01 -4.724987e-03 6.556043e+00 1.665744e+01 -4.603898e-01 -1.200972e-02 1.666380e+01 > Electronic dipole moment: 29 6.610124e+00 -1.572417e-01 -4.270156e-03 6.611996e+00 1.680126e+01 -3.996686e-01 -1.085366e-02 1.680602e+01 > Electronic dipole moment: 30 6.613667e+00 -1.553509e-01 -4.172518e-03 6.615493e+00 1.681027e+01 -3.948626e-01 -1.060548e-02 1.681491e+01 > Electronic dipole moment: 31 5.581232e+00 -5.382842e-01 -3.087437e-02 5.607215e+00 1.418608e+01 -1.368182e+00 -7.847483e-02 1.425212e+01 > Electronic dipole moment: 32 5.919194e+00 -6.270406e-01 5.085561e-03 5.952316e+00 1.504509e+01 -1.593778e+00 1.292621e-02 1.512928e+01 > Electronic dipole moment: 33 5.761344e+00 7.734967e-01 -1.420060e-03 5.813036e+00 1.464388e+01 1.966033e+00 -3.609433e-03 1.477527e+01 > Electronic dipole moment: 34 5.257397e+00 -6.205687e-01 -3.374231e-02 5.294003e+00 1.336297e+01 -1.577329e+00 -8.576440e-02 1.345602e+01 > Electronic dipole moment: 35 5.264917e+00 -6.208835e-01 -3.350181e-02 5.301506e+00 1.338209e+01 -1.578129e+00 -8.515312e-02 1.347509e+01 > Electronic dipole moment: 36 5.651314e+00 -6.552075e-01 7.339186e-03 5.689174e+00 1.436421e+01 -1.665372e+00 1.865435e-02 1.446044e+01 > Electronic dipole moment: 37 5.658737e+00 -6.575831e-01 8.362650e-03 5.696822e+00 1.438308e+01 -1.671410e+00 2.125574e-02 1.447988e+01 > Electronic dipole moment: 38 5.507249e+00 8.779837e-01 1.256068e-03 5.576795e+00 1.399803e+01 2.231612e+00 3.192606e-03 1.417480e+01 > Electronic dipole moment: 39 5.516026e+00 8.782611e-01 1.493545e-03 5.585507e+00 1.402034e+01 2.232318e+00 3.796213e-03 1.419694e+01 > Electronic dipole moment: 40 5.962670e+00 -5.724514e-01 -3.068353e-02 5.990165e+00 1.515560e+01 -1.455027e+00 -7.798978e-02 1.522548e+01 > Electronic dipole moment: 41 6.270749e+00 -6.491382e-01 7.022543e-03 6.304263e+00 1.593866e+01 -1.649945e+00 1.784953e-02 1.602384e+01 > Electronic dipole moment: 42 6.137116e+00 7.647882e-01 -3.613636e-04 6.184585e+00 1.559900e+01 1.943898e+00 -9.184947e-04 1.571965e+01 > Electronic dipole moment: 43 7.195265e+00 -1.525944e-01 4.683466e-03 7.196884e+00 1.828854e+01 -3.878565e-01 1.190419e-02 1.829266e+01 > Electronic dipole moment: 44 7.351441e+00 -1.716130e-01 -1.018965e-02 7.353451e+00 1.868550e+01 -4.361968e-01 -2.589951e-02 1.869061e+01 > Electronic dipole moment: 45 7.352881e+00 -1.770936e-01 -1.713204e-03 7.355014e+00 1.868916e+01 -4.501270e-01 -4.354531e-03 1.869458e+01 > Electronic dipole moment: 46 5.220142e+00 -3.209931e-01 -4.674123e-02 5.230211e+00 1.326828e+01 -8.158833e-01 -1.188044e-01 1.329387e+01 > Electronic dipole moment: 47 5.612484e+00 -6.282279e-01 -3.388524e-02 5.647637e+00 1.426552e+01 -1.596796e+00 -8.612770e-02 1.435486e+01 > Electronic dipole moment: 48 6.005043e+00 -6.678085e-01 7.532489e-03 6.042066e+00 1.526330e+01 -1.697400e+00 1.914568e-02 1.535740e+01 > Electronic dipole moment: 49 5.863522e+00 8.652472e-01 9.368136e-04 5.927019e+00 1.490359e+01 2.199239e+00 2.381143e-03 1.506498e+01 < Transition dipole moment: 0 -> 1 -1.121970e-01 -1.558206e-01 -2.564231e-02 1.937156e-01 -2.851764e-01 -3.960564e-01 -6.517626e-02 4.923761e-01 < Transition dipole moment: 0 -> 2 3.491910e-02 6.442664e-02 1.359904e+00 1.361877e+00 8.875552e-02 1.637562e-01 3.456533e+00 3.461548e+00 < Transition dipole moment: 0 -> 3 1.617338e-01 1.345452e+00 -7.342873e-02 1.357126e+00 4.110863e-01 3.419800e+00 -1.866373e-01 3.449472e+00 < Transition dipole moment: 0 -> 4 -1.721278e-03 -9.014630e-02 -1.314297e-01 1.593834e-01 -4.375054e-03 -2.291291e-01 -3.340610e-01 4.051123e-01 < Transition dipole moment: 0 -> 5 -2.055527e-02 -1.358314e-02 -1.960316e-02 3.148500e-02 -5.224631e-02 -3.452490e-02 -4.982628e-02 8.002689e-02 < Transition dipole moment: 0 -> 6 -2.305585e-03 2.310067e-03 1.808456e-02 1.837671e-02 -5.860213e-03 5.871607e-03 4.596637e-02 4.670893e-02 < Transition dipole moment: 0 -> 7 -6.147443e-02 -5.559361e-03 1.585075e-01 1.701019e-01 -1.562524e-01 -1.413049e-02 4.028861e-01 4.323560e-01 < Transition dipole moment: 0 -> 8 -1.548396e+00 2.492120e-01 5.144380e-02 1.569166e+00 -3.935631e+00 6.334338e-01 1.307571e-01 3.988424e+00 < Transition dipole moment: 0 -> 9 5.794824e-02 2.816020e-02 6.840325e-01 6.870600e-01 1.472898e-01 7.157610e-02 1.738638e+00 1.746333e+00 < Transition dipole moment: 0 -> 10 -1.560040e-01 -6.352939e-01 2.334903e-02 6.545844e-01 -3.965226e-01 -1.614756e+00 5.934733e-02 1.663788e+00 < Transition dipole moment: 0 -> 11 4.355467e-02 1.168640e-01 -2.539717e-02 1.272762e-01 1.107049e-01 2.970387e-01 -6.455319e-02 3.235038e-01 < Transition dipole moment: 0 -> 12 -1.834042e-02 -1.984273e-02 -2.395968e-01 2.411156e-01 -4.661671e-02 -5.043520e-02 -6.089945e-01 6.128549e-01 < Transition dipole moment: 0 -> 13 1.238105e-03 3.459687e-03 -3.666017e-02 3.684386e-02 3.146949e-03 8.793648e-03 -9.318087e-02 9.364777e-02 < Transition dipole moment: 0 -> 14 -4.024185e-03 7.653248e-03 -4.163319e-03 9.596848e-03 -1.022846e-02 1.945262e-02 -1.058210e-02 2.439276e-02 < Transition dipole moment: 0 -> 15 -2.384230e-03 -1.762949e-03 2.170628e-03 3.674801e-03 -6.060109e-03 -4.480970e-03 5.517186e-03 9.340415e-03 < Transition dipole moment: 0 -> 16 7.418342e-03 -3.657106e-02 -6.124390e-01 6.135748e-01 1.885555e-02 -9.295438e-02 -1.556665e+00 1.559552e+00 < Transition dipole moment: 0 -> 17 -4.774490e-03 -6.667828e-01 4.853472e-02 6.685639e-01 -1.213555e-02 -1.694793e+00 1.233630e-01 1.699320e+00 < Transition dipole moment: 0 -> 18 4.170752e-03 6.200727e-02 1.738881e-02 6.453423e-02 1.060100e-02 1.576068e-01 4.419795e-02 1.640297e-01 < Transition dipole moment: 0 -> 19 -2.305769e-03 -2.433332e-02 -2.683933e-02 3.630119e-02 -5.860682e-03 -6.184913e-02 -6.821878e-02 9.226844e-02 < Transition dipole moment: 0 -> 20 -1.295665e-02 1.719985e-02 -1.332628e-02 2.532389e-02 -3.293254e-02 4.371767e-02 -3.387203e-02 6.436693e-02 < Transition dipole moment: 0 -> 21 4.027884e-01 6.159647e-02 1.869069e-02 4.078994e-01 1.023786e+00 1.565626e-01 4.750702e-02 1.036777e+00 < Transition dipole moment: 0 -> 22 -8.595610e-03 -2.069245e-03 -4.278321e-03 9.821930e-03 -2.184787e-02 -5.259497e-03 -1.087441e-02 2.496486e-02 < Transition dipole moment: 0 -> 23 1.363987e-02 -1.118099e-03 2.545666e-04 1.368799e-02 3.466910e-02 -2.841925e-03 6.470439e-04 3.479140e-02 < Transition dipole moment: 0 -> 24 -2.466772e-03 5.373870e-03 1.708608e-02 1.808031e-02 -6.269909e-03 1.365902e-02 4.342849e-02 4.595557e-02 < Transition dipole moment: 0 -> 25 -1.100990e-03 1.533013e-02 -3.838539e-02 4.134807e-02 -2.798437e-03 3.896532e-02 -9.756594e-02 1.050963e-01 < Transition dipole moment: 0 -> 26 -1.988173e-03 5.534196e-04 2.511382e-03 3.250560e-03 -5.053432e-03 1.406653e-03 6.383298e-03 8.262102e-03 < Transition dipole moment: 0 -> 27 3.282572e-03 4.607753e-02 -1.456174e-01 1.527689e-01 8.343468e-03 1.171174e-01 -3.701226e-01 3.883000e-01 < Transition dipole moment: 0 -> 28 -1.923176e-02 8.895843e-02 7.438219e-01 7.493694e-01 -4.888226e-02 2.261098e-01 1.890607e+00 1.904707e+00 < Transition dipole moment: 0 -> 29 -9.476871e-02 6.247313e-01 -8.072546e-02 6.370140e-01 -2.408781e-01 1.587909e+00 -2.051837e-01 1.619128e+00 < Transition dipole moment: 0 -> 30 1.236353e-01 3.131871e-01 1.512769e-02 3.370470e-01 3.142495e-01 7.960425e-01 3.845077e-02 8.566883e-01 < Transition dipole moment: 0 -> 31 4.260564e-02 1.232832e-01 6.365495e-02 1.451411e-01 1.082928e-01 3.133546e-01 1.617948e-01 3.689119e-01 < Transition dipole moment: 0 -> 32 1.071740e-02 -3.013672e-03 1.966960e-02 2.260172e-02 2.724091e-02 -7.659993e-03 4.999514e-02 5.744786e-02 < Transition dipole moment: 0 -> 33 -5.038649e-03 -4.491767e-02 1.041105e-01 1.134988e-01 -1.280697e-02 -1.141694e-01 2.646225e-01 2.884852e-01 < Transition dipole moment: 0 -> 34 3.299359e-02 3.172709e-01 -1.385058e-01 3.477546e-01 8.386136e-02 8.064224e-01 -3.520468e-01 8.839043e-01 < Transition dipole moment: 0 -> 35 -1.485611e-02 -1.466934e-01 -2.668632e-01 3.048863e-01 -3.776046e-02 -3.728576e-01 -6.782988e-01 7.749438e-01 < Transition dipole moment: 0 -> 36 3.944739e-02 4.831291e-04 1.028388e-03 3.946375e-02 1.002653e-01 1.227992e-03 2.613901e-03 1.003069e-01 < Transition dipole moment: 0 -> 37 2.750433e-02 4.396740e-04 5.779544e-03 2.810844e-02 6.990904e-02 1.117540e-03 1.469014e-02 7.144454e-02 < Transition dipole moment: 0 -> 38 5.671412e-02 1.273098e-03 6.595726e-04 5.673224e-02 1.441529e-01 3.235894e-03 1.676467e-03 1.441990e-01 < Transition dipole moment: 0 -> 39 1.083215e+00 -2.031301e-02 -2.603075e-03 1.083408e+00 2.753258e+00 -5.163053e-02 -6.616358e-03 2.753750e+00 < Transition dipole moment: 0 -> 40 2.786795e-02 3.662244e-04 7.785266e-03 2.893730e-02 7.083328e-02 9.308498e-04 1.978818e-02 7.355129e-02 < Transition dipole moment: 0 -> 41 1.252943e-03 4.687931e-03 2.592783e-03 5.501735e-03 3.184664e-03 1.191553e-02 6.590199e-03 1.398402e-02 < Transition dipole moment: 0 -> 42 8.011852e-02 -5.683568e-03 3.299042e-04 8.032054e-02 2.036410e-01 -1.444619e-02 8.385329e-04 2.041545e-01 < Transition dipole moment: 0 -> 43 1.040282e+00 -1.201153e-02 2.953191e-03 1.040355e+00 2.644133e+00 -3.053027e-02 7.506265e-03 2.644320e+00 < Transition dipole moment: 0 -> 44 -3.741234e-02 -1.810740e-02 -2.384890e-01 2.420838e-01 -9.509271e-02 -4.602443e-02 -6.061788e-01 6.153159e-01 < Transition dipole moment: 0 -> 45 -1.544117e-01 -2.241326e-01 1.371960e-02 2.725190e-01 -3.924755e-01 -5.696884e-01 3.487175e-02 6.926745e-01 < Transition dipole moment: 0 -> 46 3.798848e-02 4.156483e-03 4.157001e-03 3.844063e-02 9.655711e-02 1.056473e-02 1.056604e-02 9.770635e-02 < Transition dipole moment: 0 -> 47 -7.926581e-01 3.559826e-02 4.900281e-03 7.934722e-01 -2.014736e+00 9.048177e-02 1.245527e-02 2.016805e+00 < Transition dipole moment: 0 -> 48 2.486377e-03 -4.422378e-03 -6.939384e-03 8.596194e-03 6.319740e-03 -1.124057e-02 -1.763816e-02 2.184935e-02 < Transition dipole moment: 0 -> 49 -9.993881e-04 5.018606e-03 -3.462948e-03 6.178769e-03 -2.540192e-03 1.275603e-02 -8.801937e-03 1.570487e-02 > Transition dipole moment: 0 -> 1 -1.443763e-03 2.036392e-05 -3.043715e-06 1.443910e-03 -3.669681e-03 5.175992e-05 -7.736354e-06 3.670055e-03 > Transition dipole moment: 0 -> 2 -3.390284e-02 4.336494e-04 -3.377898e-04 3.390729e-02 -8.617243e-02 1.102227e-03 -8.585762e-04 8.618376e-02 > Transition dipole moment: 0 -> 3 -1.063280e-02 -7.681292e-05 -3.498217e-03 1.119374e-02 -2.702589e-02 -1.952390e-04 -8.891583e-03 2.845166e-02 > Transition dipole moment: 0 -> 4 -1.149891e+00 1.651181e-02 -6.820073e-03 1.150030e+00 -2.922732e+00 4.196885e-02 -1.733490e-02 2.923084e+00 > Transition dipole moment: 0 -> 5 6.314473e-02 -8.205170e-02 -1.482879e-01 1.808564e-01 1.604979e-01 -2.085547e-01 -3.769104e-01 4.596913e-01 > Transition dipole moment: 0 -> 6 6.389648e-02 -1.546554e-01 7.224796e-02 1.822658e-01 1.624087e-01 -3.930949e-01 1.836360e-01 4.632735e-01 > Transition dipole moment: 0 -> 7 -2.971319e-02 6.417293e-04 -1.651148e-03 2.976595e-02 -7.552340e-02 1.631114e-03 -4.196801e-03 7.565751e-02 > Transition dipole moment: 0 -> 8 -1.291157e-01 3.318789e-04 6.619789e-04 1.291179e-01 -3.281796e-01 8.435522e-04 1.682583e-03 3.281850e-01 > Transition dipole moment: 0 -> 9 6.294956e-02 -1.027179e-04 -9.130485e-04 6.295626e-02 1.600018e-01 -2.610828e-04 -2.320738e-03 1.600189e-01 > Transition dipole moment: 0 -> 10 1.347906e-03 -1.478625e-03 -8.219501e-03 8.459514e-03 3.426036e-03 -3.758290e-03 -2.089189e-02 2.150194e-02 > Transition dipole moment: 0 -> 11 5.975126e-03 -6.201076e-03 2.185347e-03 8.884325e-03 1.518726e-02 -1.576157e-02 5.554600e-03 2.258171e-02 > Transition dipole moment: 0 -> 12 -1.166615e-03 -2.450682e-03 -3.822754e-02 3.832377e-02 -2.965241e-03 -6.229015e-03 -9.716473e-02 9.740933e-02 > Transition dipole moment: 0 -> 13 1.558243e-01 6.445116e-01 -2.873295e-02 6.637032e-01 3.960660e-01 1.638185e+00 -7.303188e-02 1.686966e+00 > Transition dipole moment: 0 -> 14 2.801401e-03 4.299282e-02 -7.622429e-03 4.375308e-02 7.120453e-03 1.092769e-01 -1.937429e-02 1.112093e-01 > Transition dipole moment: 0 -> 15 -9.799314e-03 1.011674e-01 -1.423262e-03 1.016509e-01 -2.490738e-02 2.571420e-01 -3.617573e-03 2.583708e-01 > Transition dipole moment: 0 -> 16 2.946100e-02 -2.255303e-02 9.209363e-02 9.928658e-02 7.488240e-02 -5.732409e-02 2.340787e-01 2.523614e-01 > Transition dipole moment: 0 -> 17 -4.110906e-02 1.474659e-02 2.070220e-01 2.115787e-01 -1.044888e-01 3.748210e-02 5.261976e-01 5.377795e-01 > Transition dipole moment: 0 -> 18 5.031514e-02 -4.422128e-02 3.271464e-02 7.454785e-02 1.278883e-01 -1.123993e-01 8.315233e-02 1.894818e-01 > Transition dipole moment: 0 -> 19 3.494071e-02 -4.439791e-02 1.461812e-01 1.567194e-01 8.881044e-02 -1.128483e-01 3.715557e-01 3.983412e-01 > Transition dipole moment: 0 -> 20 -7.802671e-02 9.068792e-02 4.303374e-02 1.271392e-01 -1.983241e-01 2.305057e-01 1.093809e-01 3.231556e-01 > Transition dipole moment: 0 -> 21 -1.968432e-01 2.664043e-01 1.302945e-02 3.314940e-01 -5.003256e-01 6.771323e-01 3.311757e-02 8.425738e-01 > Transition dipole moment: 0 -> 22 3.994867e-01 -6.705750e-02 -6.799233e-03 4.051328e-01 1.015394e+00 -1.704432e-01 -1.728193e-02 1.029745e+00 > Transition dipole moment: 0 -> 23 -9.469103e-03 1.682551e-04 1.461679e-01 1.464744e-01 -2.406806e-02 4.276620e-04 3.715218e-01 3.723008e-01 > Transition dipole moment: 0 -> 24 1.534079e-02 -1.191426e-03 -2.057362e-02 2.569111e-02 3.899240e-02 -3.028303e-03 -5.229293e-02 6.530029e-02 > Transition dipole moment: 0 -> 25 4.803985e-02 -7.680035e-02 -6.935775e-03 9.085277e-02 1.221052e-01 -1.952071e-01 -1.762898e-02 2.309248e-01 > Transition dipole moment: 0 -> 26 2.352732e-01 -1.049006e-01 -7.922800e-03 2.577215e-01 5.980050e-01 -2.666307e-01 -2.013775e-02 6.550629e-01 > Transition dipole moment: 0 -> 27 7.359121e-02 1.684697e-02 1.294504e-03 7.550604e-02 1.870502e-01 4.282074e-02 3.290301e-03 1.919173e-01 > Transition dipole moment: 0 -> 28 3.487095e-03 -3.117483e-03 -8.615678e-02 8.628365e-02 8.863312e-03 -7.923852e-03 -2.189887e-01 2.193112e-01 > Transition dipole moment: 0 -> 29 2.077605e-02 3.371983e-03 7.376577e-03 2.230310e-02 5.280745e-02 8.570727e-03 1.874939e-02 5.668883e-02 > Transition dipole moment: 0 -> 30 1.267704e-02 -4.500685e-04 -1.707682e-02 2.127270e-02 3.222184e-02 -1.143960e-03 -4.340497e-02 5.406983e-02 > Transition dipole moment: 0 -> 31 3.013106e-01 -6.850586e-03 4.813119e-03 3.014269e-01 7.658554e-01 -1.741246e-02 1.223373e-02 7.661510e-01 > Transition dipole moment: 0 -> 32 -5.852941e-03 -2.316687e-04 8.320434e-02 8.341027e-02 -1.487670e-02 -5.888433e-04 2.114844e-01 2.120078e-01 > Transition dipole moment: 0 -> 33 8.929936e-02 -6.753128e-02 -1.639346e-03 1.119711e-01 2.269764e-01 -1.716474e-01 -4.166804e-03 2.846023e-01 > Transition dipole moment: 0 -> 34 -1.255000e-04 4.729957e-03 -1.217617e-01 1.218536e-01 -3.189892e-04 1.202235e-02 -3.094875e-01 3.097211e-01 > Transition dipole moment: 0 -> 35 1.885309e-02 3.615100e-02 2.194655e-02 4.630318e-02 4.791977e-02 9.188668e-02 5.578257e-02 1.176910e-01 > Transition dipole moment: 0 -> 36 -6.683062e-02 -2.831743e-02 4.697131e-03 7.273426e-02 -1.698665e-01 -7.197573e-02 1.193892e-02 1.848721e-01 > Transition dipole moment: 0 -> 37 1.808870e-02 6.999725e-03 1.401915e-02 2.393186e-02 4.597689e-02 1.779153e-02 3.563314e-02 6.082873e-02 > Transition dipole moment: 0 -> 38 6.310951e-03 -3.326115e-03 5.048502e-04 7.151644e-03 1.604084e-02 -8.454142e-03 1.283202e-03 1.817767e-02 > Transition dipole moment: 0 -> 39 -2.976464e-02 1.952771e-02 4.613128e-04 3.560166e-02 -7.565419e-02 4.963451e-02 1.172540e-03 9.049042e-02 > Transition dipole moment: 0 -> 40 -6.360707e-01 -5.211056e-02 6.457149e-03 6.382344e-01 -1.616731e+00 -1.324519e-01 1.641244e-02 1.622230e+00 > Transition dipole moment: 0 -> 41 1.789310e-02 8.139041e-04 -1.941375e-01 1.949621e-01 4.547972e-02 2.068738e-03 -4.934485e-01 4.955443e-01 > Transition dipole moment: 0 -> 42 -2.898972e-01 2.815297e-01 1.058024e-03 4.041046e-01 -7.368454e-01 7.155772e-01 2.689228e-03 1.027132e+00 > Transition dipole moment: 0 -> 43 4.117383e-01 -1.273904e-02 -3.985830e-03 4.119546e-01 1.046535e+00 -3.237942e-02 -1.013097e-02 1.047084e+00 > Transition dipole moment: 0 -> 44 -3.682840e-03 2.379447e-02 1.529802e-01 1.548635e-01 -9.360847e-03 6.047951e-02 3.888370e-01 3.936237e-01 > Transition dipole moment: 0 -> 45 -1.185067e-02 1.529588e-01 -3.511184e-02 1.573838e-01 -3.012141e-02 3.887825e-01 -8.924543e-02 4.000298e-01 > Transition dipole moment: 0 -> 46 1.342624e-02 1.545389e-02 5.062770e-01 5.066908e-01 3.412610e-02 3.927987e-02 1.286828e+00 1.287880e+00 > Transition dipole moment: 0 -> 47 -4.216862e-01 -4.536466e-02 2.365583e-03 4.241259e-01 -1.071820e+00 -1.153055e-01 6.012713e-03 1.078021e+00 > Transition dipole moment: 0 -> 48 1.153765e-02 7.494010e-04 -1.457515e-01 1.462094e-01 2.932579e-02 1.904788e-03 -3.704635e-01 3.716273e-01 > Transition dipole moment: 0 -> 49 -1.437315e-01 2.067189e-01 -1.326027e-03 2.517800e-01 -3.653291e-01 5.254270e-01 -3.370425e-03 6.399612e-01 < Core kinetic: 1.471669e-05 4.004646e-04 < Core repulsion: 2.185468e+01 5.947008e+02 > Core kinetic: 1.860823e-02 5.063598e-01 > Core repulsion: 2.182791e+01 5.939725e+02 < (inc. core rep.): -1.185672e+01 -3.226404e+02 < Total: -1.185671e+01 -3.226400e+02 < Error: -1.493673e-07 -4.064525e-06 > (inc. core rep.): 4.058735e+00 1.104447e+02 > Total: 4.077343e+00 1.109510e+02 > Error: 1.364528e-02 3.713101e-01 < Atom coordinates: 0 C 4.237554e-05 3.777288e-02 -4.131367e-06 2.242417e-05 1.998855e-02 -2.186225e-06 < Atom coordinates: 1 C 2.822827e+00 -2.833333e-02 3.779563e-03 1.493776e+00 -1.499335e-02 2.000059e-03 < Atom coordinates: 2 H -6.615366e-01 1.967537e+00 1.886995e-03 -3.500701e-01 1.041176e+00 9.985548e-04 < Atom coordinates: 3 H -6.956646e-01 -9.835500e-01 -1.738469e+00 -3.681298e-01 -5.204723e-01 -9.199580e-01 < Atom coordinates: 4 H -6.992797e-01 -9.841492e-01 1.703747e+00 -3.700429e-01 -5.207893e-01 9.015842e-01 < Atom coordinates: 5 H 3.499683e+00 9.826496e-01 -1.702080e+00 1.851952e+00 5.199958e-01 -9.007020e-01 < Atom coordinates: 6 H 3.458307e+00 9.902083e-01 1.719655e+00 1.830057e+00 5.239956e-01 9.100023e-01 < Atom coordinates: 7 H 3.514999e+00 -1.965595e+00 6.472961e-07 1.860057e+00 -1.040148e+00 3.425343e-07 > Atom coordinates: 0 C -4.062835e-05 3.782592e-02 -1.540078e-06 -2.149960e-05 2.001662e-02 -8.149744e-07 > Atom coordinates: 1 C 2.823121e+00 -2.835853e-02 3.779318e-03 1.493931e+00 -1.500668e-02 1.999929e-03 > Atom coordinates: 2 H -6.645171e-01 1.971249e+00 1.870890e-03 -3.516473e-01 1.043140e+00 9.900325e-04 > Atom coordinates: 3 H -6.988088e-01 -9.856360e-01 -1.741544e+00 -3.697937e-01 -5.215761e-01 -9.215856e-01 > Atom coordinates: 4 H -7.024537e-01 -9.862759e-01 1.706778e+00 -3.717225e-01 -5.219147e-01 9.031880e-01 > Atom coordinates: 5 H 3.501965e+00 9.856800e-01 -1.707124e+00 1.853160e+00 5.215994e-01 -9.033710e-01 > Atom coordinates: 6 H 3.460478e+00 9.932570e-01 1.724736e+00 1.831206e+00 5.256089e-01 9.126909e-01 > Atom coordinates: 7 H 3.517326e+00 -1.971506e+00 -3.338777e-06 1.861289e+00 -1.043276e+00 -1.766805e-06 < Center of Mass: 1.409688e+00 4.008515e-03 9.965588e-04 7.459748e-01 2.121215e-03 5.273562e-04 > Center of Mass: 1.409688e+00 4.008511e-03 9.965585e-04 7.459748e-01 2.121213e-03 5.273560e-04 < Atom momenta: 0 C 3.589753e-03 -1.832411e-03 -3.499077e-04 2.991114e-01 -1.526833e-01 -2.915560e-02 < Atom momenta: 1 C -3.912468e-03 1.063483e-03 9.408082e-06 -3.260013e-01 8.861329e-02 7.839161e-04 < Atom momenta: 2 H -9.413172e-04 1.014592e-03 -1.938895e-05 -7.843402e-02 8.453959e-02 -1.615559e-03 < Atom momenta: 3 H -4.008978e-04 3.725998e-04 5.634314e-04 -3.340428e-02 3.104639e-02 4.694718e-02 < Atom momenta: 4 H -5.761113e-04 1.432223e-04 -2.122872e-04 -4.800371e-02 1.193381e-02 -1.768855e-02 < Atom momenta: 5 H 7.032836e-04 -5.692957e-05 -2.662583e-05 5.860018e-02 -4.743582e-03 -2.218562e-03 < Atom momenta: 6 H 7.696206e-04 -5.856906e-05 3.076775e-05 6.412762e-02 -4.880190e-03 2.563683e-03 < Atom momenta: 7 H 7.681376e-04 -6.459874e-04 4.602420e-06 6.400406e-02 -5.382605e-02 3.834906e-04 > Atom momenta: 0 C -3.419487e-03 2.664055e-03 -1.289798e-04 -2.849243e-01 2.219789e-01 -1.074707e-02 > Atom momenta: 1 C 2.101009e-02 -1.071774e-03 -1.133558e-05 1.750638e+00 -8.930418e-02 -9.445220e-04 > Atom momenta: 2 H -2.211130e-02 2.735516e-02 -1.337296e-04 -1.842395e+00 2.279333e+00 -1.114285e-02 > Atom momenta: 3 H -2.273657e-02 -1.443494e-02 -2.126652e-02 -1.894495e+00 -1.202772e+00 -1.772005e+00 > Atom momenta: 4 H -2.312285e-02 -1.495204e-02 2.129780e-02 -1.926681e+00 -1.245859e+00 1.774611e+00 > Atom momenta: 5 H 1.690992e-02 2.146295e-02 -3.584319e-02 1.408997e+00 1.788372e+00 -2.986587e+00 > Atom momenta: 6 H 1.618009e-02 2.159119e-02 3.610979e-02 1.348185e+00 1.799057e+00 3.008801e+00 > Atom momenta: 7 H 1.729012e-02 -4.261460e-02 -2.383406e-05 1.440676e+00 -3.550806e+00 -1.985941e-03 < Energy of MO: 0 occ -1.267323e+00 -3.448590e+01 < Energy of MO: 1 occ -8.274338e-01 -2.251580e+01 < Energy of MO: 2 occ -5.676584e-01 -1.544689e+01 < Energy of MO: 3 occ -5.623167e-01 -1.530154e+01 < Energy of MO: 4 occ -4.990546e-01 -1.358008e+01 < Energy of MO: 5 occ -4.427823e-01 -1.204882e+01 < Energy of MO: 6 occ -4.364618e-01 -1.187683e+01 < Energy of MO: 7 unocc 1.458194e-01 3.967979e+00 < Energy of MO: 8 unocc 1.466641e-01 3.990966e+00 < Energy of MO: 9 unocc 1.509306e-01 4.107064e+00 < Energy of MO: 10 unocc 1.540616e-01 4.192264e+00 < Energy of MO: 11 unocc 1.736550e-01 4.725431e+00 < Energy of MO: 12 unocc 1.783177e-01 4.852311e+00 < Energy of MO: 13 unocc 1.840065e-01 5.007111e+00 > Energy of MO: 0 occ -3.500507e+00 -9.525440e+01 > Energy of MO: 1 occ -3.058238e+00 -8.321955e+01 > Energy of MO: 2 occ -2.778903e+00 -7.561841e+01 > Energy of MO: 3 occ -2.777076e+00 -7.556869e+01 > Energy of MO: 4 occ -2.682519e+00 -7.299563e+01 > Energy of MO: 5 occ -2.623958e+00 -7.140210e+01 > Energy of MO: 6 occ -2.556579e+00 -6.956860e+01 > Energy of MO: 7 unocc -2.496436e+00 -6.793203e+01 > Energy of MO: 8 unocc -2.476776e+00 -6.739703e+01 > Energy of MO: 9 unocc -2.474784e+00 -6.734285e+01 > Energy of MO: 10 unocc -2.412765e+00 -6.565520e+01 > Energy of MO: 11 unocc -2.073086e+00 -5.641200e+01 > Energy of MO: 12 unocc -2.016783e+00 -5.487990e+01 > Energy of MO: 13 unocc -1.997562e+00 -5.435686e+01 < Electronic energy(SCF): -1.212597e+01 -3.299671e+02 > Electronic energy(SCF): 4.086340e+00 1.111959e+02 < Core repulsion energy: 2.185451e+01 5.946963e+02 > Core repulsion energy: 2.180702e+01 5.934041e+02 < Total Dipole moment(SCF): -1.741881e-02 -3.255140e-02 -1.356581e-02 3.933243e-02 -4.427421e-02 -8.273742e-02 -3.448087e-02 9.997308e-02 > Total Dipole moment(SCF): 6.604366e+00 -1.655409e-01 -1.818532e-02 6.606465e+00 1.678663e+01 -4.207631e-01 -4.622249e-02 1.679196e+01 < Electronic Dipole moment(SCF): 1.021447e-02 -2.134363e-02 5.219918e-04 2.366767e-02 2.596259e-02 -5.425011e-02 1.326771e-03 6.015722e-02 > Electronic Dipole moment(SCF): 6.634975e+00 -1.539409e-01 -4.064333e-03 6.636762e+00 1.686443e+01 -3.912787e-01 -1.033051e-02 1.686897e+01 < Core Dipole moment: -2.763328e-02 -1.120777e-02 -1.408781e-02 3.297997e-02 -7.023680e-02 -2.848731e-02 -3.580764e-02 8.382673e-02 > Core Dipole moment: -3.060941e-02 -1.160006e-02 -1.412099e-02 3.564968e-02 -7.780137e-02 -2.948442e-02 -3.589198e-02 9.061246e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.173979e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.159539e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 4.160188e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 3.676715e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 3.744491e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 3.752350e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 3.743958e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 4.257485e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -6.813246e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.530438e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Excitation energies: 1 2.692363e-01 7.326352e+00 -6.096842e-01 (6 -> 8) < Excitation energies: 2 2.853524e-01 7.764896e+00 8.577323e-01 (6 -> 7) < Excitation energies: 3 2.895581e-01 7.879340e+00 -7.910549e-01 (5 -> 7) < Excitation energies: 4 2.934308e-01 7.984721e+00 7.674555e-01 (6 -> 10) < Excitation energies: 5 2.951222e-01 8.030748e+00 5.757479e-01 (6 -> 12) < Excitation energies: 6 3.012160e-01 8.196570e+00 5.903424e-01 (5 -> 13) < Excitation energies: 7 3.232008e-01 8.794812e+00 7.115937e-01 (6 -> 9) < Excitation energies: 8 3.247836e-01 8.837883e+00 8.520134e-01 (4 -> 7) < Excitation energies: 9 3.350561e-01 9.117414e+00 8.499645e-01 (6 -> 11) < Excitation energies: 10 3.402868e-01 9.259750e+00 8.917771e-01 (5 -> 11) < Excitation energies: 11 3.425729e-01 9.321959e+00 5.919940e-01 (5 -> 9) < Excitation energies: 12 3.464378e-01 9.427128e+00 5.811243e-01 (5 -> 8) < Excitation energies: 13 3.490639e-01 9.498588e+00 6.902253e-01 (5 -> 12) < Excitation energies: 14 3.606710e-01 9.814435e+00 5.940586e-01 (6 -> 12) < Excitation energies: 15 3.618183e-01 9.845656e+00 6.404252e-01 (6 -> 13) < Excitation energies: 16 3.880149e-01 1.055851e+01 8.842108e-01 (4 -> 8) < Excitation energies: 17 3.940834e-01 1.072364e+01 9.005243e-01 (4 -> 9) < Excitation energies: 18 4.002411e-01 1.089120e+01 8.973934e-01 (4 -> 10) < Excitation energies: 19 4.018798e-01 1.093579e+01 9.721980e-01 (4 -> 12) < Excitation energies: 20 4.052764e-01 1.102822e+01 9.667132e-01 (4 -> 13) < Excitation energies: 21 4.123310e-01 1.122019e+01 8.585567e-01 (4 -> 11) < Excitation energies: 22 4.336875e-01 1.180133e+01 -7.770447e-01 (3 -> 7) < Excitation energies: 23 4.391814e-01 1.195083e+01 7.684206e-01 (2 -> 7) < Excitation energies: 24 4.635199e-01 1.261312e+01 8.277394e-01 (3 -> 8) < Excitation energies: 25 4.691079e-01 1.276518e+01 7.576230e-01 (3 -> 9) < Excitation energies: 26 4.719578e-01 1.284273e+01 7.533227e-01 (2 -> 8) < Excitation energies: 27 4.755445e-01 1.294033e+01 8.444891e-01 (2 -> 9) < Excitation energies: 28 4.765302e-01 1.296715e+01 8.285771e-01 (3 -> 10) < Excitation energies: 29 4.811506e-01 1.309288e+01 6.634447e-01 (2 -> 10) < Excitation energies: 30 4.873545e-01 1.326170e+01 5.367709e-01 (3 -> 12) < Excitation energies: 31 4.887707e-01 1.330023e+01 7.918156e-01 (3 -> 11) < Excitation energies: 32 4.931790e-01 1.342019e+01 8.266190e-01 (2 -> 11) < Excitation energies: 33 4.949608e-01 1.346868e+01 -7.418885e-01 (2 -> 12) < Excitation energies: 34 5.032630e-01 1.369459e+01 7.217656e-01 (2 -> 13) < Excitation energies: 35 5.036181e-01 1.370426e+01 6.331526e-01 (3 -> 13) < Excitation energies: 36 7.092407e-01 1.929958e+01 9.185145e-01 (1 -> 7) < Excitation energies: 37 7.140293e-01 1.942988e+01 9.316589e-01 (1 -> 8) < Excitation energies: 38 7.171405e-01 1.951454e+01 9.470365e-01 (1 -> 9) < Excitation energies: 39 7.269464e-01 1.978138e+01 9.553927e-01 (1 -> 10) < Excitation energies: 40 7.439461e-01 2.024397e+01 9.832983e-01 (1 -> 12) < Excitation energies: 41 7.468275e-01 2.032237e+01 9.737689e-01 (1 -> 11) < Excitation energies: 42 7.477666e-01 2.034793e+01 9.749943e-01 (1 -> 13) < Excitation energies: 43 1.107604e+00 3.013968e+01 -7.766833e-01 (0 -> 7) < Excitation energies: 44 1.148980e+00 3.126559e+01 9.365592e-01 (0 -> 8) < Excitation energies: 45 1.152957e+00 3.137380e+01 9.475566e-01 (0 -> 9) < Excitation energies: 46 1.162326e+00 3.162876e+01 9.566013e-01 (0 -> 10) < Excitation energies: 47 1.171323e+00 3.187358e+01 8.385203e-01 (0 -> 11) < Excitation energies: 48 1.176310e+00 3.200927e+01 9.933830e-01 (0 -> 12) < Excitation energies: 49 1.181387e+00 3.214743e+01 9.928439e-01 (0 -> 13) > Excitation energies: 1 -5.273563e-02 -1.435021e+00 1.221121e-03 (6 -> 7) > Excitation energies: 2 -3.733924e-02 -1.016060e+00 2.916383e-02 (6 -> 7) > Excitation energies: 3 -1.833079e-02 -4.988101e-01 2.362841e-02 (6 -> 8) > Excitation energies: 4 2.697687e-02 7.340838e-01 9.727177e-01 (6 -> 7) > Excitation energies: 5 4.203435e-02 1.143822e+00 9.412653e-01 (6 -> 8) > Excitation energies: 6 4.310906e-02 1.173067e+00 9.414742e-01 (6 -> 9) > Excitation energies: 7 8.214806e-02 2.235380e+00 2.243146e-02 (6 -> 7) > Excitation energies: 8 8.500286e-02 2.313064e+00 9.559387e-02 (6 -> 7) > Excitation energies: 9 1.539293e-01 4.188663e+00 8.867503e-02 (6 -> 11) > Excitation energies: 10 1.907276e-01 5.190002e+00 3.943576e-02 (6 -> 8) > Excitation energies: 11 1.922824e-01 5.232312e+00 4.100496e-02 (6 -> 9) > Excitation energies: 12 2.038661e-01 5.547523e+00 1.647476e-01 (6 -> 10) > Excitation energies: 13 2.589737e-01 7.047089e+00 9.186263e-01 (5 -> 11) > Excitation energies: 14 2.774035e-01 7.548594e+00 5.572724e-02 (5 -> 11) > Excitation energies: 15 2.803555e-01 7.628922e+00 1.138106e-01 (5 -> 11) > Excitation energies: 16 2.988006e-01 8.130842e+00 2.561806e-01 (5 -> 12) > Excitation energies: 17 3.003291e-01 8.172435e+00 5.981114e-01 (5 -> 12) > Excitation energies: 18 3.008686e-01 8.187118e+00 -1.131971e-01 (5 -> 13) > Excitation energies: 19 3.012870e-01 8.198502e+00 6.598575e-01 (5 -> 12) > Excitation energies: 20 3.027561e-01 8.238480e+00 1.921025e-01 (5 -> 13) > Excitation energies: 21 3.035345e-01 8.259659e+00 6.754607e-01 (5 -> 13) > Excitation energies: 22 3.393756e-01 9.234955e+00 5.621835e-01 (6 -> 11) > Excitation energies: 23 3.488752e-01 9.493454e+00 9.244897e-01 (6 -> 12) > Excitation energies: 24 3.628631e-01 9.874088e+00 8.801920e-02 (5 -> 10) > Excitation energies: 25 3.682009e-01 1.001934e+01 8.795895e-01 (6 -> 13) > Excitation energies: 26 4.116723e-01 1.120226e+01 6.070041e-01 (6 -> 11) > Excitation energies: 27 4.883465e-01 1.328869e+01 2.602086e-01 (4 -> 11) > Excitation energies: 28 5.312391e-01 1.445587e+01 1.691002e-01 (4 -> 12) > Excitation energies: 29 5.481994e-01 1.491739e+01 8.154148e-02 (4 -> 11) > Excitation energies: 30 5.493403e-01 1.494843e+01 4.323783e-02 (4 -> 11) > Excitation energies: 31 5.601524e-01 1.524264e+01 9.241162e-01 (4 -> 11) > Excitation energies: 32 5.875566e-01 1.598836e+01 9.205179e-01 (4 -> 12) > Excitation energies: 33 6.048784e-01 1.645971e+01 9.239951e-01 (4 -> 13) > Excitation energies: 34 6.972933e-01 1.897447e+01 7.351584e-01 (3 -> 11) > Excitation energies: 35 7.026344e-01 1.911981e+01 7.340218e-01 (2 -> 11) > Excitation energies: 36 7.554056e-01 2.055580e+01 7.944990e-01 (3 -> 12) > Excitation energies: 37 7.588666e-01 2.064998e+01 7.935932e-01 (2 -> 12) > Excitation energies: 38 7.726070e-01 2.102388e+01 -7.300323e-01 (3 -> 13) > Excitation energies: 39 7.781878e-01 2.117574e+01 7.287286e-01 (2 -> 13) > Excitation energies: 40 8.680984e-01 2.362235e+01 9.345309e-01 (1 -> 11) > Excitation energies: 41 8.923153e-01 2.428133e+01 9.434648e-01 (1 -> 12) > Excitation energies: 42 9.114459e-01 2.480190e+01 9.226300e-01 (1 -> 13) > Excitation energies: 43 9.760487e-01 2.655985e+01 9.738463e-01 (0 -> 7) > Excitation energies: 44 1.006582e+00 2.739071e+01 9.934338e-01 (0 -> 8) > Excitation energies: 45 1.008212e+00 2.743507e+01 9.941491e-01 (0 -> 9) > Excitation energies: 46 1.042540e+00 2.836919e+01 9.848560e-01 (0 -> 10) > Excitation energies: 47 1.380127e+00 3.755546e+01 9.848980e-01 (0 -> 11) > Excitation energies: 48 1.425496e+00 3.879002e+01 9.785691e-01 (0 -> 12) > Excitation energies: 49 1.444124e+00 3.929693e+01 9.770553e-01 (0 -> 13) < Total dipole moment: 0 -1.741881e-02 -3.255140e-02 -1.356581e-02 3.933243e-02 -4.427421e-02 -8.273742e-02 -3.448087e-02 9.997308e-02 < Total dipole moment: 1 -2.471743e-02 -8.147414e-02 -1.664019e-02 8.675185e-02 -6.282545e-02 -2.070867e-01 -4.229516e-02 2.205013e-01 < Total dipole moment: 2 -3.821037e-02 -3.823993e-02 -3.511586e-02 6.446277e-02 -9.712109e-02 -9.719623e-02 -8.925564e-02 1.638480e-01 < Total dipole moment: 3 -9.072323e-02 -5.098852e-02 -3.993972e-02 1.114707e-01 -2.305955e-01 -1.295999e-01 -1.015167e-01 2.833303e-01 < Total dipole moment: 4 1.038837e-01 8.445574e-02 2.364732e-02 1.359551e-01 2.640461e-01 2.146651e-01 6.010550e-02 3.455635e-01 < Total dipole moment: 5 6.102867e-02 4.000065e-02 9.197718e-03 7.354692e-02 1.551194e-01 1.016715e-01 2.337827e-02 1.869377e-01 < Total dipole moment: 6 1.571573e-02 2.934323e-02 5.757746e-03 3.378107e-02 3.994542e-02 7.458306e-02 1.463473e-02 8.586294e-02 < Total dipole moment: 7 -1.875296e-02 -1.120722e-01 -9.850718e-03 1.140565e-01 -4.766528e-02 -2.848591e-01 -2.503803e-02 2.899027e-01 < Total dipole moment: 8 -1.012347e-01 -6.524536e-02 -5.403057e-02 1.320027e-01 -2.573129e-01 -1.658372e-01 -1.373320e-01 3.355175e-01 < Total dipole moment: 9 1.864834e-02 -1.606294e-02 -4.830031e-03 2.508202e-02 4.739937e-02 -4.082793e-02 -1.227672e-02 6.375216e-02 < Total dipole moment: 10 -3.562586e-02 -3.156517e-02 -5.662650e-03 4.793357e-02 -9.055193e-02 -8.023067e-02 -1.439302e-02 1.218350e-01 < Total dipole moment: 11 -4.570456e-02 -1.008399e-01 -1.988877e-02 1.124862e-01 -1.161694e-01 -2.563094e-01 -5.055221e-02 2.859115e-01 < Total dipole moment: 12 -2.255399e-02 -8.321955e-02 -1.796308e-02 8.807297e-02 -5.732653e-02 -2.115230e-01 -4.565759e-02 2.238592e-01 < Total dipole moment: 13 1.792349e-02 -2.099120e-02 -2.137756e-03 2.768486e-02 4.555696e-02 -5.335432e-02 -5.433635e-03 7.036792e-02 < Total dipole moment: 14 4.486722e-02 1.895196e-02 8.351257e-03 4.941647e-02 1.140411e-01 4.817108e-02 2.122678e-02 1.256042e-01 < Total dipole moment: 15 4.694213e-02 8.064601e-03 7.109114e-03 4.815746e-02 1.193150e-01 2.049818e-02 1.806957e-02 1.224041e-01 < Total dipole moment: 16 -6.392741e-02 -5.445954e-02 -5.513472e-02 1.004609e-01 -1.624873e-01 -1.384224e-01 -1.401385e-01 2.553462e-01 < Total dipole moment: 17 -5.633131e-02 -1.840006e-01 -7.368041e-03 1.925713e-01 -1.431799e-01 -4.676830e-01 -1.872770e-02 4.894676e-01 < Total dipole moment: 18 9.581400e-02 1.111774e-01 2.134921e-02 1.483123e-01 2.435349e-01 2.825848e-01 5.426428e-02 3.769722e-01 < Total dipole moment: 19 3.082437e-02 -2.605592e-02 -1.072436e-02 4.176200e-02 7.834775e-02 -6.622756e-02 -2.725860e-02 1.061484e-01 < Total dipole moment: 20 -3.138408e-02 -2.757736e-02 -1.556162e-02 4.458291e-02 -7.977040e-02 -7.009468e-02 -3.955370e-02 1.133185e-01 < Total dipole moment: 21 -4.524322e-02 -5.086276e-02 -2.230777e-02 7.163523e-02 -1.149968e-01 -1.292803e-01 -5.670072e-02 1.820786e-01 < Total dipole moment: 22 -1.360801e-01 -6.815185e-02 -3.596039e-02 1.563829e-01 -3.458812e-01 -1.732248e-01 -9.140222e-02 3.974858e-01 < Total dipole moment: 23 -7.969887e-02 -3.534429e-02 -5.039008e-02 1.006990e-01 -2.025744e-01 -8.983625e-02 -1.280788e-01 2.559514e-01 < Total dipole moment: 24 -8.568420e-02 -5.929069e-02 -3.673607e-02 1.104840e-01 -2.177876e-01 -1.507019e-01 -9.337378e-02 2.808223e-01 < Total dipole moment: 25 -7.558790e-02 -1.357884e-01 -9.575485e-03 1.557040e-01 -1.921253e-01 -3.451399e-01 -2.433846e-02 3.957601e-01 < Total dipole moment: 26 -6.063157e-02 -6.701705e-02 -3.836795e-02 9.818132e-02 -1.541101e-01 -1.703404e-01 -9.752161e-02 2.495521e-01 < Total dipole moment: 27 -5.175358e-02 -1.440946e-01 -1.132111e-02 1.535248e-01 -1.315445e-01 -3.662520e-01 -2.877540e-02 3.902211e-01 < Total dipole moment: 28 3.557718e-02 6.740157e-02 2.445454e-02 8.004206e-02 9.042820e-02 1.713177e-01 6.215725e-02 2.034467e-01 < Total dipole moment: 29 3.944348e-02 5.470815e-02 5.318554e-03 6.765395e-02 1.002553e-01 1.390543e-01 1.351842e-02 1.719592e-01 < Total dipole moment: 30 8.298342e-03 1.890060e-02 -1.190399e-04 2.064241e-02 2.109229e-02 4.804053e-02 -3.025694e-04 5.246779e-02 < Total dipole moment: 31 -6.892535e-02 -3.273265e-02 -8.000874e-03 7.672121e-02 -1.751908e-01 -8.319812e-02 -2.033620e-02 1.950059e-01 < Total dipole moment: 32 -2.980876e-02 -5.373153e-03 -2.307332e-02 3.807639e-02 -7.576634e-02 -1.365720e-02 -5.864654e-02 9.678055e-02 < Total dipole moment: 33 -1.361596e-02 -2.116465e-02 -1.102214e-02 2.747406e-02 -3.460832e-02 -5.379518e-02 -2.801548e-02 6.983212e-02 < Total dipole moment: 34 -2.236496e-02 -1.297154e-02 -1.059882e-02 2.794257e-02 -5.684608e-02 -3.297038e-02 -2.693951e-02 7.102295e-02 < Total dipole moment: 35 -2.355693e-02 -1.589389e-02 -7.656715e-03 2.943076e-02 -5.987575e-02 -4.039824e-02 -1.946143e-02 7.480555e-02 < Total dipole moment: 36 -7.991322e-02 -6.279192e-02 -5.581098e-02 1.159475e-01 -2.031192e-01 -1.596012e-01 -1.418574e-01 2.947091e-01 < Total dipole moment: 37 -3.953015e-02 -5.073950e-02 -5.454238e-02 8.433268e-02 -1.004756e-01 -1.289670e-01 -1.386329e-01 2.143523e-01 < Total dipole moment: 38 -2.181591e-02 -1.933613e-01 4.452605e-04 1.945886e-01 -5.545052e-02 -4.914756e-01 1.131739e-03 4.945951e-01 < Total dipole moment: 39 1.349199e-01 1.270812e-01 2.851214e-02 1.875259e-01 3.429322e-01 3.230083e-01 7.247064e-02 4.766433e-01 < Total dipole moment: 40 6.040845e-02 -2.423414e-02 -6.956356e-03 6.545888e-02 1.535430e-01 -6.159706e-02 -1.768130e-02 1.663799e-01 < Total dipole moment: 41 -1.180504e-03 -3.499378e-02 -1.071976e-02 3.661792e-02 -3.000542e-03 -8.894534e-02 -2.724693e-02 9.307348e-02 < Total dipole moment: 42 -1.128452e-03 -2.694468e-02 -1.067901e-02 2.900570e-02 -2.868239e-03 -6.848656e-02 -2.714335e-02 7.372515e-02 < Total dipole moment: 43 -1.143925e-01 -8.499481e-02 -5.600176e-02 1.531208e-01 -2.907569e-01 -2.160353e-01 -1.423423e-01 3.891942e-01 < Total dipole moment: 44 -9.443409e-02 -7.661789e-02 -6.743385e-02 1.390519e-01 -2.400276e-01 -1.947433e-01 -1.713998e-01 3.534347e-01 < Total dipole moment: 45 -7.266608e-02 -2.165176e-01 -1.085566e-02 2.286440e-01 -1.846988e-01 -5.503330e-01 -2.759234e-02 5.811553e-01 < Total dipole moment: 46 8.193956e-02 9.869816e-02 1.693709e-02 1.293920e-01 2.082696e-01 2.508658e-01 4.304981e-02 3.288817e-01 < Total dipole moment: 47 -7.799364e-02 -6.804787e-02 -3.611107e-02 1.096245e-01 -1.982401e-01 -1.729605e-01 -9.178520e-02 2.786377e-01 < Total dipole moment: 48 7.925223e-03 -5.039652e-02 -1.868041e-02 5.432841e-02 2.014391e-02 -1.280952e-01 -4.748086e-02 1.380891e-01 < Total dipole moment: 49 -5.444130e-02 -5.054358e-02 -2.299649e-02 7.776469e-02 -1.383760e-01 -1.284690e-01 -5.845126e-02 1.976582e-01 > Total dipole moment: 0 6.604366e+00 -1.655409e-01 -1.818532e-02 6.606465e+00 1.678663e+01 -4.207631e-01 -4.622249e-02 1.679196e+01 > Total dipole moment: 1 6.604367e+00 -1.655409e-01 -1.818531e-02 6.606467e+00 1.678663e+01 -4.207631e-01 -4.622247e-02 1.679197e+01 > Total dipole moment: 2 6.605224e+00 -1.655452e-01 -1.818007e-02 6.607323e+00 1.678881e+01 -4.207741e-01 -4.620915e-02 1.679414e+01 > Total dipole moment: 3 6.605081e+00 -1.655593e-01 -1.819039e-02 6.607181e+00 1.678845e+01 -4.208098e-01 -4.623536e-02 1.679378e+01 > Total dipole moment: 4 7.555215e+00 -1.702556e-01 -1.231777e-02 7.557143e+00 1.920344e+01 -4.327466e-01 -3.130865e-02 1.920835e+01 > Total dipole moment: 5 7.712393e+00 -1.979528e-01 -2.726920e-02 7.714981e+00 1.960295e+01 -5.031459e-01 -6.931140e-02 1.960953e+01 > Total dipole moment: 6 7.707998e+00 -2.020815e-01 -2.061853e-02 7.710674e+00 1.959178e+01 -5.136401e-01 -5.240708e-02 1.959858e+01 > Total dipole moment: 7 6.604900e+00 -1.655627e-01 -1.818462e-02 6.607000e+00 1.678799e+01 -4.208185e-01 -4.622071e-02 1.679332e+01 > Total dipole moment: 8 6.614574e+00 -1.659228e-01 -1.814945e-02 6.616679e+00 1.681257e+01 -4.217338e-01 -4.613131e-02 1.681792e+01 > Total dipole moment: 9 6.600211e+00 -1.688328e-01 -1.844720e-02 6.602396e+00 1.677607e+01 -4.291303e-01 -4.688811e-02 1.678162e+01 > Total dipole moment: 10 6.606466e+00 -1.656040e-01 -1.820316e-02 6.608566e+00 1.679197e+01 -4.209235e-01 -4.626782e-02 1.679730e+01 > Total dipole moment: 11 6.606716e+00 -1.656150e-01 -1.818809e-02 6.608817e+00 1.679260e+01 -4.209513e-01 -4.622952e-02 1.679794e+01 > Total dipole moment: 12 6.575041e+00 -1.730060e-01 -1.942471e-02 6.577345e+00 1.671209e+01 -4.397375e-01 -4.937269e-02 1.671795e+01 > Total dipole moment: 13 6.502371e+00 -5.546913e-01 -4.341873e-02 6.526132e+00 1.652738e+01 -1.409885e+00 -1.103594e-01 1.658778e+01 > Total dipole moment: 14 6.604311e+00 -1.668944e-01 -1.827550e-02 6.606445e+00 1.678649e+01 -4.242033e-01 -4.645170e-02 1.679191e+01 > Total dipole moment: 15 6.605618e+00 -1.683874e-01 -1.854248e-02 6.607789e+00 1.678981e+01 -4.279983e-01 -4.713029e-02 1.679533e+01 > Total dipole moment: 16 6.621620e+00 -1.994199e-01 -1.737157e-02 6.624645e+00 1.683048e+01 -5.068749e-01 -4.415413e-02 1.683817e+01 > Total dipole moment: 17 6.687293e+00 -3.634073e-01 -1.362443e-02 6.697174e+00 1.699741e+01 -9.236895e-01 -3.462986e-02 1.702252e+01 > Total dipole moment: 18 6.607329e+00 -1.586755e-01 -1.812033e-02 6.609258e+00 1.679416e+01 -4.033129e-01 -4.605730e-02 1.679906e+01 > Total dipole moment: 19 6.692011e+00 -4.006176e-01 -1.303371e-02 6.704005e+00 1.700940e+01 -1.018268e+00 -3.312839e-02 1.703988e+01 > Total dipole moment: 20 6.603423e+00 -1.482567e-01 -1.823532e-02 6.605112e+00 1.678423e+01 -3.768309e-01 -4.634957e-02 1.678852e+01 > Total dipole moment: 21 6.428919e+00 2.107107e-01 -2.654779e-02 6.432426e+00 1.634069e+01 5.355733e-01 -6.747777e-02 1.634960e+01 > Total dipole moment: 22 6.402873e+00 -2.115431e-01 -2.873988e-02 6.406431e+00 1.627448e+01 -5.376891e-01 -7.304949e-02 1.628353e+01 > Total dipole moment: 23 6.358684e+00 -6.844724e-01 -1.004928e-02 6.395425e+00 1.616217e+01 -1.739756e+00 -2.554273e-02 1.625555e+01 > Total dipole moment: 24 6.599466e+00 -1.657718e-01 -1.851902e-02 6.601574e+00 1.677417e+01 -4.213500e-01 -4.707065e-02 1.677953e+01 > Total dipole moment: 25 6.264814e+00 7.842002e-01 -1.673228e-02 6.313726e+00 1.592357e+01 1.993239e+00 -4.252923e-02 1.604790e+01 > Total dipole moment: 26 6.137968e+00 -2.237363e-01 -3.650826e-02 6.142153e+00 1.560116e+01 -5.686811e-01 -9.279477e-02 1.561180e+01 > Total dipole moment: 27 6.519780e+00 -2.014720e-01 -2.078859e-02 6.522925e+00 1.657163e+01 -5.120909e-01 -5.283933e-02 1.657962e+01 > Total dipole moment: 28 6.539886e+00 -1.930032e-01 -1.886459e-02 6.542761e+00 1.662274e+01 -4.905653e-01 -4.794903e-02 1.663004e+01 > Total dipole moment: 29 6.596336e+00 -1.692159e-01 -1.841089e-02 6.598532e+00 1.676622e+01 -4.301040e-01 -4.679583e-02 1.677180e+01 > Total dipole moment: 30 6.599561e+00 -1.674494e-01 -1.831691e-02 6.601710e+00 1.677441e+01 -4.256140e-01 -4.655695e-02 1.677988e+01 > Total dipole moment: 31 5.564297e+00 -5.531926e-01 -4.558969e-02 5.591914e+00 1.414304e+01 -1.406076e+00 -1.158775e-01 1.421323e+01 > Total dipole moment: 32 5.905350e+00 -6.414032e-01 -8.748807e-03 5.940087e+00 1.500991e+01 -1.630285e+00 -2.223725e-02 1.509820e+01 > Total dipole moment: 33 5.747779e+00 7.652402e-01 -1.535557e-02 5.798516e+00 1.460940e+01 1.945047e+00 -3.902996e-02 1.473836e+01 > Total dipole moment: 34 5.237380e+00 -6.346080e-01 -4.849309e-02 5.275911e+00 1.331210e+01 -1.613013e+00 -1.232572e-01 1.341003e+01 > Total dipole moment: 35 5.244877e+00 -6.349183e-01 -4.824966e-02 5.283387e+00 1.333115e+01 -1.613802e+00 -1.226384e-01 1.342903e+01 > Total dipole moment: 36 5.632726e+00 -6.695425e-01 -6.451048e-03 5.672383e+00 1.431696e+01 -1.701808e+00 -1.639693e-02 1.441776e+01 > Total dipole moment: 37 5.640147e+00 -6.719002e-01 -5.430607e-03 5.680029e+00 1.433583e+01 -1.707800e+00 -1.380323e-02 1.443720e+01 > Total dipole moment: 38 5.488683e+00 8.698658e-01 -1.264768e-02 5.557200e+00 1.395084e+01 2.210979e+00 -3.214721e-02 1.412500e+01 > Total dipole moment: 39 5.497428e+00 8.701488e-01 -1.240535e-02 5.565881e+00 1.397307e+01 2.211698e+00 -3.153127e-02 1.414706e+01 > Total dipole moment: 40 5.942470e+00 -5.868146e-01 -4.539458e-02 5.971546e+00 1.510425e+01 -1.491534e+00 -1.153815e-01 1.517816e+01 > Total dipole moment: 41 6.252229e+00 -6.632941e-01 -6.783827e-03 6.287319e+00 1.589158e+01 -1.685926e+00 -1.724277e-02 1.598077e+01 > Total dipole moment: 42 6.119066e+00 7.578015e-01 -1.426005e-02 6.165828e+00 1.555312e+01 1.926140e+00 -3.624545e-02 1.567197e+01 > Total dipole moment: 43 7.184173e+00 -1.650147e-01 -9.513771e-03 7.186074e+00 1.826035e+01 -4.194255e-01 -2.418160e-02 1.826518e+01 > Total dipole moment: 44 7.336541e+00 -1.836723e-01 -2.431397e-02 7.338880e+00 1.864763e+01 -4.668484e-01 -6.179996e-02 1.865358e+01 > Total dipole moment: 45 7.337278e+00 -1.889535e-01 -1.587648e-02 7.339728e+00 1.864950e+01 -4.802721e-01 -4.035399e-02 1.865573e+01 > Total dipole moment: 46 5.206186e+00 -3.328036e-01 -6.096029e-02 5.217169e+00 1.323281e+01 -8.459025e-01 -1.549456e-01 1.326072e+01 > Total dipole moment: 47 5.592869e+00 -6.422950e-01 -4.863407e-02 5.629839e+00 1.421566e+01 -1.632551e+00 -1.236155e-01 1.430963e+01 > Total dipole moment: 48 5.986898e+00 -6.821311e-01 -6.258625e-03 6.025636e+00 1.521718e+01 -1.733805e+00 -1.590784e-02 1.531564e+01 > Total dipole moment: 49 5.845376e+00 8.571559e-01 -1.296499e-02 5.907901e+00 1.485747e+01 2.178673e+00 -3.295374e-02 1.501639e+01 < Electronic dipole moment: 0 1.021447e-02 -2.134363e-02 5.219918e-04 2.366767e-02 2.596259e-02 -5.425011e-02 1.326771e-03 6.015722e-02 < Electronic dipole moment: 1 2.915848e-03 -7.026638e-02 -2.552386e-03 7.037315e-02 7.411347e-03 -1.785994e-01 -6.487518e-03 1.788707e-01 < Electronic dipole moment: 2 -1.057709e-02 -2.703216e-02 -2.102806e-02 3.584400e-02 -2.688429e-02 -6.870892e-02 -5.344800e-02 9.110637e-02 < Electronic dipole moment: 3 -6.308996e-02 -3.978076e-02 -2.585192e-02 7.893778e-02 -1.603587e-01 -1.011126e-01 -6.570903e-02 2.006399e-01 < Electronic dipole moment: 4 1.315170e-01 9.566351e-02 3.773512e-02 1.669496e-01 3.342829e-01 2.431524e-01 9.591314e-02 4.243436e-01 < Electronic dipole moment: 5 8.866195e-02 5.120842e-02 2.328552e-02 1.050022e-01 2.253562e-01 1.301588e-01 5.918591e-02 2.668890e-01 < Electronic dipole moment: 6 4.334901e-02 4.055099e-02 1.984555e-02 6.258886e-02 1.101822e-01 1.030704e-01 5.044237e-02 1.590851e-01 < Electronic dipole moment: 7 8.880315e-03 -1.008644e-01 4.237089e-03 1.013432e-01 2.257151e-02 -2.563718e-01 1.076961e-02 2.575888e-01 < Electronic dipole moment: 8 -7.360138e-02 -5.403760e-02 -3.994277e-02 9.966268e-02 -1.870761e-01 -1.373499e-01 -1.015244e-01 2.533173e-01 < Electronic dipole moment: 9 4.628162e-02 -4.855174e-03 9.257775e-03 4.744752e-02 1.176362e-01 -1.234062e-02 2.353092e-02 1.205996e-01 < Electronic dipole moment: 10 -7.992585e-03 -2.035740e-02 8.425157e-03 2.343690e-02 -2.031513e-02 -5.174337e-02 2.141462e-02 5.957068e-02 < Electronic dipole moment: 11 -1.807129e-02 -8.963211e-02 -5.800960e-03 9.161952e-02 -4.593264e-02 -2.278221e-01 -1.474457e-02 2.328736e-01 < Electronic dipole moment: 12 5.079290e-03 -7.201178e-02 -3.875269e-03 7.229463e-02 1.291027e-02 -1.830357e-01 -9.849954e-03 1.837547e-01 < Electronic dipole moment: 13 4.555676e-02 -9.783432e-03 1.195005e-02 4.810341e-02 1.157938e-01 -2.486701e-02 3.037400e-02 1.222667e-01 < Electronic dipole moment: 14 7.250050e-02 3.015972e-02 2.243906e-02 8.166666e-02 1.842779e-01 7.665838e-02 5.703442e-02 2.075760e-01 < Electronic dipole moment: 15 7.457541e-02 1.927237e-02 2.119692e-02 7.988883e-02 1.895518e-01 4.898548e-02 5.387721e-02 2.030572e-01 < Electronic dipole moment: 16 -3.629414e-02 -4.325177e-02 -4.104692e-02 6.980566e-02 -9.225051e-02 -1.099351e-01 -1.043309e-01 1.774283e-01 < Electronic dipole moment: 17 -2.869804e-02 -1.727928e-01 6.719765e-03 1.752886e-01 -7.294315e-02 -4.391957e-01 1.707994e-02 4.455393e-01 < Electronic dipole moment: 18 1.234473e-01 1.223852e-01 3.543701e-02 1.774067e-01 3.137717e-01 3.110721e-01 9.007192e-02 4.509230e-01 < Electronic dipole moment: 19 5.845765e-02 -1.484816e-02 3.363451e-03 6.040759e-02 1.485845e-01 -3.774026e-02 8.549041e-03 1.535408e-01 < Electronic dipole moment: 20 -3.750808e-03 -1.636960e-02 -1.473813e-03 1.685836e-02 -9.533606e-03 -4.160737e-02 -3.746059e-03 4.284969e-02 < Electronic dipole moment: 21 -1.760994e-02 -3.965499e-02 -8.219967e-03 4.416103e-02 -4.476002e-02 -1.007930e-01 -2.089308e-02 1.122462e-01 < Electronic dipole moment: 22 -1.084468e-01 -5.694409e-02 -2.187259e-02 1.244257e-01 -2.756444e-01 -1.447375e-01 -5.559458e-02 3.162586e-01 < Electronic dipole moment: 23 -5.206560e-02 -2.413653e-02 -3.630227e-02 6.790621e-02 -1.323376e-01 -6.134895e-02 -9.227119e-02 1.726004e-01 < Electronic dipole moment: 24 -5.805093e-02 -4.808292e-02 -2.264826e-02 7.870719e-02 -1.475508e-01 -1.222146e-01 -5.756614e-02 2.000538e-01 < Electronic dipole moment: 25 -4.795462e-02 -1.245807e-01 4.512322e-03 1.335678e-01 -1.218885e-01 -3.166525e-01 1.146918e-02 3.394955e-01 < Electronic dipole moment: 26 -3.299829e-02 -5.580929e-02 -2.428014e-02 6.923214e-02 -8.387331e-02 -1.418531e-01 -6.171397e-02 1.759706e-01 < Electronic dipole moment: 27 -2.412030e-02 -1.328868e-01 2.766696e-03 1.350865e-01 -6.130770e-02 -3.377647e-01 7.032240e-03 3.433556e-01 < Electronic dipole moment: 28 6.321046e-02 7.860933e-02 3.854235e-02 1.079838e-01 1.606650e-01 1.998050e-01 9.796489e-02 2.744675e-01 < Electronic dipole moment: 29 6.707675e-02 6.591592e-02 1.940636e-02 9.602503e-02 1.704921e-01 1.675416e-01 4.932606e-02 2.440713e-01 < Electronic dipole moment: 30 3.593162e-02 3.010836e-02 1.396877e-02 4.891545e-02 9.132908e-02 7.652784e-02 3.550507e-02 1.243307e-01 < Electronic dipole moment: 31 -4.129207e-02 -2.152488e-02 6.086933e-03 4.696176e-02 -1.049540e-01 -5.471081e-02 1.547144e-02 1.193649e-01 < Electronic dipole moment: 32 -2.175489e-03 5.834613e-03 -8.985514e-03 1.093229e-02 -5.529541e-03 1.483011e-02 -2.283890e-02 2.778711e-02 < Electronic dipole moment: 33 1.401732e-02 -9.956882e-03 3.065669e-03 1.746491e-02 3.562848e-02 -2.530788e-02 7.792155e-03 4.439138e-02 < Electronic dipole moment: 34 5.268314e-03 -1.763776e-03 3.488991e-03 6.560418e-03 1.339072e-02 -4.483073e-03 8.868131e-03 1.667492e-02 < Electronic dipole moment: 35 4.076350e-03 -4.686121e-03 6.431092e-03 8.940654e-03 1.036105e-02 -1.191093e-02 1.634621e-02 2.272488e-02 < Electronic dipole moment: 36 -5.227995e-02 -5.158415e-02 -4.172317e-02 8.446858e-02 -1.328824e-01 -1.311139e-01 -1.060498e-01 2.146978e-01 < Electronic dipole moment: 37 -1.189687e-02 -3.953174e-02 -4.045457e-02 5.780023e-02 -3.023884e-02 -1.004797e-01 -1.028253e-01 1.469136e-01 < Electronic dipole moment: 38 5.817370e-03 -1.821536e-01 1.453307e-02 1.828250e-01 1.478628e-02 -4.629883e-01 3.693938e-02 4.646949e-01 < Electronic dipole moment: 39 1.625531e-01 1.382890e-01 4.259995e-02 2.176284e-01 4.131690e-01 3.514956e-01 1.082783e-01 5.531563e-01 < Electronic dipole moment: 40 8.804172e-02 -1.302638e-02 7.131450e-03 8.928544e-02 2.237798e-01 -3.310976e-02 1.812634e-02 2.269410e-01 < Electronic dipole moment: 41 2.645277e-02 -2.378602e-02 3.368043e-03 3.573328e-02 6.723625e-02 -6.045804e-02 8.560713e-03 9.082496e-02 < Electronic dipole moment: 42 2.650482e-02 -1.573691e-02 3.408795e-03 3.101251e-02 6.736856e-02 -3.999925e-02 8.664294e-03 7.882597e-02 < Electronic dipole moment: 43 -8.675925e-02 -7.378705e-02 -4.191395e-02 1.213609e-01 -2.205201e-01 -1.875480e-01 -1.065347e-01 3.084688e-01 < Electronic dipole moment: 44 -6.680081e-02 -6.541013e-02 -5.334605e-02 1.076412e-01 -1.697908e-01 -1.662560e-01 -1.355922e-01 2.735968e-01 < Electronic dipole moment: 45 -4.503280e-02 -2.053099e-01 3.232147e-03 2.102155e-01 -1.144620e-01 -5.218457e-01 8.215300e-03 5.343145e-01 < Electronic dipole moment: 46 1.095728e-01 1.099059e-01 3.102490e-02 1.582658e-01 2.785064e-01 2.793531e-01 7.885745e-02 4.022716e-01 < Electronic dipole moment: 47 -5.036036e-02 -5.684011e-02 -2.202326e-02 7.906951e-02 -1.280033e-01 -1.444732e-01 -5.597756e-02 2.009747e-01 < Electronic dipole moment: 48 3.555850e-02 -3.918875e-02 -4.592599e-03 5.311551e-02 9.038071e-02 -9.960790e-02 -1.167322e-02 1.350062e-01 < Electronic dipole moment: 49 -2.680802e-02 -3.933582e-02 -8.908685e-03 4.842872e-02 -6.813920e-02 -9.998170e-02 -2.264362e-02 1.230936e-01 > Electronic dipole moment: 0 6.634975e+00 -1.539409e-01 -4.064333e-03 6.636762e+00 1.686443e+01 -3.912787e-01 -1.033051e-02 1.686897e+01 > Electronic dipole moment: 1 6.634977e+00 -1.539409e-01 -4.064324e-03 6.636763e+00 1.686443e+01 -3.912787e-01 -1.033048e-02 1.686897e+01 > Electronic dipole moment: 2 6.635833e+00 -1.539452e-01 -4.059084e-03 6.637620e+00 1.686661e+01 -3.912897e-01 -1.031716e-02 1.687115e+01 > Electronic dipole moment: 3 6.635691e+00 -1.539592e-01 -4.069395e-03 6.637478e+00 1.686625e+01 -3.913254e-01 -1.034337e-02 1.687079e+01 > Electronic dipole moment: 4 7.585824e+00 -1.586555e-01 1.803220e-03 7.587484e+00 1.928125e+01 -4.032622e-01 4.583330e-03 1.928546e+01 > Electronic dipole moment: 5 7.743002e+00 -1.863527e-01 -1.314821e-02 7.745255e+00 1.968075e+01 -4.736615e-01 -3.341942e-02 1.968648e+01 > Electronic dipole moment: 6 7.738607e+00 -1.904814e-01 -6.497536e-03 7.740954e+00 1.966958e+01 -4.841556e-01 -1.651509e-02 1.967555e+01 > Electronic dipole moment: 7 6.635510e+00 -1.539626e-01 -4.063631e-03 6.637297e+00 1.686579e+01 -3.913341e-01 -1.032872e-02 1.687033e+01 > Electronic dipole moment: 8 6.645183e+00 -1.543227e-01 -4.028460e-03 6.646976e+00 1.689037e+01 -3.922493e-01 -1.023933e-02 1.689493e+01 > Electronic dipole moment: 9 6.630820e+00 -1.572328e-01 -4.326207e-03 6.632686e+00 1.685387e+01 -3.996459e-01 -1.099612e-02 1.685861e+01 > Electronic dipole moment: 10 6.637075e+00 -1.540040e-01 -4.082166e-03 6.638863e+00 1.686977e+01 -3.914391e-01 -1.037583e-02 1.687431e+01 > Electronic dipole moment: 11 6.637325e+00 -1.540149e-01 -4.067101e-03 6.639113e+00 1.687040e+01 -3.914669e-01 -1.033754e-02 1.687495e+01 > Electronic dipole moment: 12 6.605650e+00 -1.614059e-01 -5.303717e-03 6.607624e+00 1.678989e+01 -4.102531e-01 -1.348071e-02 1.679491e+01 > Electronic dipole moment: 13 6.532981e+00 -5.430912e-01 -2.929774e-02 6.555581e+00 1.660518e+01 -1.380400e+00 -7.446745e-02 1.666263e+01 > Electronic dipole moment: 14 6.634921e+00 -1.552943e-01 -4.154512e-03 6.636739e+00 1.686429e+01 -3.947189e-01 -1.055972e-02 1.686891e+01 > Electronic dipole moment: 15 6.636227e+00 -1.567874e-01 -4.421491e-03 6.638080e+00 1.686761e+01 -3.985138e-01 -1.123831e-02 1.687232e+01 > Electronic dipole moment: 16 6.652230e+00 -1.878198e-01 -3.250579e-03 6.654882e+00 1.690829e+01 -4.773905e-01 -8.262150e-03 1.691503e+01 > Electronic dipole moment: 17 6.717903e+00 -3.518073e-01 4.965568e-04 6.727108e+00 1.707521e+01 -8.942051e-01 1.262122e-03 1.709861e+01 > Electronic dipole moment: 18 6.637938e+00 -1.470754e-01 -3.999342e-03 6.639568e+00 1.687196e+01 -3.738284e-01 -1.016532e-02 1.687610e+01 > Electronic dipole moment: 19 6.722621e+00 -3.890175e-01 1.087280e-03 6.733867e+00 1.708720e+01 -9.887841e-01 2.763591e-03 1.711579e+01 > Electronic dipole moment: 20 6.634033e+00 -1.366566e-01 -4.114329e-03 6.635441e+00 1.686203e+01 -3.473465e-01 -1.045758e-02 1.686561e+01 > Electronic dipole moment: 21 6.459529e+00 2.223108e-01 -1.242680e-02 6.463365e+00 1.641849e+01 5.650578e-01 -3.158579e-02 1.642824e+01 > Electronic dipole moment: 22 6.433482e+00 -1.999431e-01 -1.461889e-02 6.436605e+00 1.635228e+01 -5.082047e-01 -3.715751e-02 1.636022e+01 > Electronic dipole moment: 23 6.389293e+00 -6.728723e-01 4.071707e-03 6.424628e+00 1.623997e+01 -1.710271e+00 1.034925e-02 1.632978e+01 > Electronic dipole moment: 24 6.630075e+00 -1.541717e-01 -4.398026e-03 6.631869e+00 1.685197e+01 -3.918656e-01 -1.117867e-02 1.685653e+01 > Electronic dipole moment: 25 6.295423e+00 7.958003e-01 -2.611292e-03 6.345523e+00 1.600137e+01 2.022723e+00 -6.637244e-03 1.612871e+01 > Electronic dipole moment: 26 6.168578e+00 -2.121363e-01 -2.238727e-02 6.172265e+00 1.567896e+01 -5.391967e-01 -5.690279e-02 1.568834e+01 > Electronic dipole moment: 27 6.550389e+00 -1.898720e-01 -6.667597e-03 6.553144e+00 1.664943e+01 -4.826065e-01 -1.694735e-02 1.665643e+01 > Electronic dipole moment: 28 6.570496e+00 -1.814031e-01 -4.743605e-03 6.573001e+00 1.670054e+01 -4.610809e-01 -1.205704e-02 1.670691e+01 > Electronic dipole moment: 29 6.626945e+00 -1.576158e-01 -4.289904e-03 6.628821e+00 1.684402e+01 -4.006195e-01 -1.090385e-02 1.684879e+01 > Electronic dipole moment: 30 6.630170e+00 -1.558493e-01 -4.195920e-03 6.632003e+00 1.685221e+01 -3.961296e-01 -1.066497e-02 1.685687e+01 > Electronic dipole moment: 31 5.594907e+00 -5.415926e-01 -3.146870e-02 5.621147e+00 1.422084e+01 -1.376591e+00 -7.998547e-02 1.428753e+01 > Electronic dipole moment: 32 5.935960e+00 -6.298031e-01 5.372182e-03 5.969280e+00 1.508771e+01 -1.600800e+00 1.365473e-02 1.517240e+01 > Electronic dipole moment: 33 5.778388e+00 7.768403e-01 -1.234576e-03 5.830373e+00 1.468720e+01 1.974531e+00 -3.137981e-03 1.481933e+01 > Electronic dipole moment: 34 5.267990e+00 -6.230080e-01 -3.437210e-02 5.304813e+00 1.338990e+01 -1.583529e+00 -8.736518e-02 1.348349e+01 > Electronic dipole moment: 35 5.275486e+00 -6.233183e-01 -3.412867e-02 5.312292e+00 1.340895e+01 -1.584317e+00 -8.674644e-02 1.350250e+01 > Electronic dipole moment: 36 5.663335e+00 -6.579425e-01 7.669942e-03 5.701431e+00 1.439476e+01 -1.672323e+00 1.949505e-02 1.449159e+01 > Electronic dipole moment: 37 5.670756e+00 -6.603001e-01 8.690382e-03 5.709076e+00 1.441363e+01 -1.678316e+00 2.208875e-02 1.451103e+01 > Electronic dipole moment: 38 5.519292e+00 8.814659e-01 1.473308e-03 5.589237e+00 1.402864e+01 2.240463e+00 3.744777e-03 1.420643e+01 > Electronic dipole moment: 39 5.528038e+00 8.817489e-01 1.715637e-03 5.597918e+00 1.405087e+01 2.241183e+00 4.360716e-03 1.422849e+01 > Electronic dipole moment: 40 5.973079e+00 -5.752145e-01 -3.127359e-02 6.000794e+00 1.518206e+01 -1.462050e+00 -7.948955e-02 1.525250e+01 > Electronic dipole moment: 41 6.282839e+00 -6.516941e-01 7.337163e-03 6.316551e+00 1.596939e+01 -1.656441e+00 1.864921e-02 1.605507e+01 > Electronic dipole moment: 42 6.149675e+00 7.694016e-01 -1.390649e-04 6.197619e+00 1.563092e+01 1.955624e+00 -3.534678e-04 1.575278e+01 > Electronic dipole moment: 43 7.214782e+00 -1.534146e-01 4.607218e-03 7.216415e+00 1.833815e+01 -3.899411e-01 1.171038e-02 1.834230e+01 > Electronic dipole moment: 44 7.367151e+00 -1.720722e-01 -1.019298e-02 7.369167e+00 1.872543e+01 -4.373640e-01 -2.590798e-02 1.873056e+01 > Electronic dipole moment: 45 7.367888e+00 -1.773535e-01 -1.755488e-03 7.370022e+00 1.872731e+01 -4.507876e-01 -4.462005e-03 1.873273e+01 > Electronic dipole moment: 46 5.236796e+00 -3.212035e-01 -4.683930e-02 5.246846e+00 1.331061e+01 -8.164181e-01 -1.190536e-01 1.333616e+01 > Electronic dipole moment: 47 5.623478e+00 -6.306950e-01 -3.451308e-02 5.658841e+00 1.429346e+01 -1.603067e+00 -8.772351e-02 1.438334e+01 > Electronic dipole moment: 48 6.017507e+00 -6.705310e-01 7.862364e-03 6.054756e+00 1.529498e+01 -1.704320e+00 1.998414e-02 1.538966e+01 > Electronic dipole moment: 49 5.875985e+00 8.687559e-01 1.155995e-03 5.939860e+00 1.493527e+01 2.208158e+00 2.938248e-03 1.509762e+01 < Transition dipole moment: 0 -> 1 -1.124718e-01 -1.555428e-01 -2.557114e-02 1.936423e-01 -2.858749e-01 -3.953505e-01 -6.499537e-02 4.921899e-01 < Transition dipole moment: 0 -> 2 3.484955e-02 6.430813e-02 1.359930e+00 1.361895e+00 8.857874e-02 1.634550e-01 3.456597e+00 3.461593e+00 < Transition dipole moment: 0 -> 3 1.614623e-01 1.345599e+00 -7.325338e-02 1.357230e+00 4.103962e-01 3.420173e+00 -1.861916e-01 3.449736e+00 < Transition dipole moment: 0 -> 4 -1.700429e-03 -8.986810e-02 -1.312093e-01 1.590442e-01 -4.322060e-03 -2.284220e-01 -3.335008e-01 4.042500e-01 < Transition dipole moment: 0 -> 5 -2.051687e-02 -1.357546e-02 -1.948417e-02 3.138260e-02 -5.214868e-02 -3.450540e-02 -4.952382e-02 7.976664e-02 < Transition dipole moment: 0 -> 6 -2.268756e-03 2.313466e-03 1.808323e-02 1.837124e-02 -5.766605e-03 5.880245e-03 4.596299e-02 4.669505e-02 < Transition dipole moment: 0 -> 7 -6.043993e-02 -5.737681e-03 1.581588e-01 1.694111e-01 -1.536230e-01 -1.458373e-02 4.019996e-01 4.306001e-01 < Transition dipole moment: 0 -> 8 -1.548470e+00 2.490749e-01 5.155918e-02 1.569221e+00 -3.935818e+00 6.330853e-01 1.310504e-01 3.988563e+00 < Transition dipole moment: 0 -> 9 5.796514e-02 2.807689e-02 6.840624e-01 6.870878e-01 1.473327e-01 7.136435e-02 1.738714e+00 1.746403e+00 < Transition dipole moment: 0 -> 10 -1.560732e-01 -6.353561e-01 2.327927e-02 6.546588e-01 -3.966985e-01 -1.614915e+00 5.917000e-02 1.663977e+00 < Transition dipole moment: 0 -> 11 4.342644e-02 1.164146e-01 -2.539599e-02 1.268195e-01 1.103790e-01 2.958965e-01 -6.455018e-02 3.223430e-01 < Transition dipole moment: 0 -> 12 -1.833216e-02 -1.981193e-02 -2.395210e-01 2.410371e-01 -4.659571e-02 -5.035690e-02 -6.088018e-01 6.126553e-01 < Transition dipole moment: 0 -> 13 1.247361e-03 3.478136e-03 -3.648441e-02 3.667104e-02 3.170477e-03 8.840540e-03 -9.273414e-02 9.320852e-02 < Transition dipole moment: 0 -> 14 -4.024228e-03 7.661903e-03 -4.166158e-03 9.605001e-03 -1.022857e-02 1.947462e-02 -1.058932e-02 2.441348e-02 < Transition dipole moment: 0 -> 15 -2.384642e-03 -1.758079e-03 2.164518e-03 3.669127e-03 -6.061157e-03 -4.468591e-03 5.501657e-03 9.325994e-03 < Transition dipole moment: 0 -> 16 7.393857e-03 -3.651576e-02 -6.125010e-01 6.136330e-01 1.879331e-02 -9.281384e-02 -1.556822e+00 1.559700e+00 < Transition dipole moment: 0 -> 17 -4.869395e-03 -6.668801e-01 4.846687e-02 6.686567e-01 -1.237677e-02 -1.695040e+00 1.231905e-01 1.699556e+00 < Transition dipole moment: 0 -> 18 4.141428e-03 6.174573e-02 1.732511e-02 6.426388e-02 1.052646e-02 1.569420e-01 4.403605e-02 1.633425e-01 < Transition dipole moment: 0 -> 19 -2.293066e-03 -2.431465e-02 -2.679646e-02 3.625618e-02 -5.828394e-03 -6.180168e-02 -6.810982e-02 9.215403e-02 < Transition dipole moment: 0 -> 20 -1.284868e-02 1.717661e-02 -1.331893e-02 2.524913e-02 -3.265809e-02 4.365859e-02 -3.385336e-02 6.417689e-02 < Transition dipole moment: 0 -> 21 4.027431e-01 6.147732e-02 1.868397e-02 4.078364e-01 1.023671e+00 1.562598e-01 4.748991e-02 1.036617e+00 < Transition dipole moment: 0 -> 22 -8.592007e-03 -2.063336e-03 -4.262574e-03 9.810681e-03 -2.183871e-02 -5.244477e-03 -1.083438e-02 2.493627e-02 < Transition dipole moment: 0 -> 23 1.364250e-02 -1.117858e-03 2.508817e-04 1.369052e-02 3.467578e-02 -2.841313e-03 6.376778e-04 3.479784e-02 < Transition dipole moment: 0 -> 24 -2.459700e-03 5.338998e-03 1.701843e-02 1.800506e-02 -6.251935e-03 1.357038e-02 4.325655e-02 4.576430e-02 < Transition dipole moment: 0 -> 25 -1.097144e-03 1.533767e-02 -3.837832e-02 4.134421e-02 -2.788662e-03 3.898448e-02 -9.754798e-02 1.050865e-01 < Transition dipole moment: 0 -> 26 -1.984366e-03 4.995532e-04 2.435194e-03 3.180791e-03 -5.043756e-03 1.269738e-03 6.189647e-03 8.084766e-03 < Transition dipole moment: 0 -> 27 3.228320e-03 4.611708e-02 -1.428082e-01 1.501046e-01 8.205573e-03 1.172179e-01 -3.629822e-01 3.815278e-01 < Transition dipole moment: 0 -> 28 -1.922152e-02 8.861090e-02 7.443477e-01 7.498499e-01 -4.885624e-02 2.252265e-01 1.891944e+00 1.905929e+00 < Transition dipole moment: 0 -> 29 -9.470280e-02 6.249260e-01 -8.059545e-02 6.371787e-01 -2.407106e-01 1.588404e+00 -2.048532e-01 1.619547e+00 < Transition dipole moment: 0 -> 30 1.237835e-01 3.133674e-01 1.531218e-02 3.372773e-01 3.146263e-01 7.965007e-01 3.891970e-02 8.572735e-01 < Transition dipole moment: 0 -> 31 4.230352e-02 1.224778e-01 6.358637e-02 1.443386e-01 1.075249e-01 3.113076e-01 1.616205e-01 3.668722e-01 < Transition dipole moment: 0 -> 32 1.070279e-02 -2.935629e-03 1.965136e-02 2.256865e-02 2.720379e-02 -7.461625e-03 4.994880e-02 5.736379e-02 < Transition dipole moment: 0 -> 33 -5.030581e-03 -4.486443e-02 1.039231e-01 1.133055e-01 -1.278646e-02 -1.140340e-01 2.641462e-01 2.879939e-01 < Transition dipole moment: 0 -> 34 3.294886e-02 3.173135e-01 -1.382480e-01 3.476866e-01 8.374767e-02 8.065306e-01 -3.513914e-01 8.837314e-01 < Transition dipole moment: 0 -> 35 -1.478357e-02 -1.462943e-01 -2.670640e-01 3.048668e-01 -3.757610e-02 -3.718430e-01 -6.788092e-01 7.748942e-01 < Transition dipole moment: 0 -> 36 3.937441e-02 4.813207e-04 1.027499e-03 3.939075e-02 1.000798e-01 1.223395e-03 2.611642e-03 1.001213e-01 < Transition dipole moment: 0 -> 37 2.743039e-02 4.390596e-04 5.772482e-03 2.803463e-02 6.972111e-02 1.115978e-03 1.467219e-02 7.125694e-02 < Transition dipole moment: 0 -> 38 5.654039e-02 1.276171e-03 6.601204e-04 5.655864e-02 1.437114e-01 3.243704e-03 1.677859e-03 1.437577e-01 < Transition dipole moment: 0 -> 39 1.083276e+00 -2.029859e-02 -2.597212e-03 1.083469e+00 2.753414e+00 -5.159389e-02 -6.601456e-03 2.753905e+00 < Transition dipole moment: 0 -> 40 2.782413e-02 3.664596e-04 7.757439e-03 2.888761e-02 7.072189e-02 9.314476e-04 1.971745e-02 7.342500e-02 < Transition dipole moment: 0 -> 41 1.424401e-03 4.672089e-03 2.593096e-03 5.530052e-03 3.620466e-03 1.187527e-02 6.590993e-03 1.405599e-02 < Transition dipole moment: 0 -> 42 7.996250e-02 -5.712336e-03 3.257212e-04 8.016694e-02 2.032444e-01 -1.451931e-02 8.279008e-04 2.037641e-01 < Transition dipole moment: 0 -> 43 1.040345e+00 -1.202236e-02 2.951970e-03 1.040418e+00 2.644293e+00 -3.055780e-02 7.503161e-03 2.644480e+00 < Transition dipole moment: 0 -> 44 -3.734679e-02 -1.807736e-02 -2.384790e-01 2.420615e-01 -9.492608e-02 -4.594807e-02 -6.061532e-01 6.152592e-01 < Transition dipole moment: 0 -> 45 -1.541508e-01 -2.241568e-01 1.368653e-02 2.723895e-01 -3.918122e-01 -5.697498e-01 3.478770e-02 6.923452e-01 < Transition dipole moment: 0 -> 46 3.794475e-02 4.129665e-03 4.140399e-03 3.839272e-02 9.644595e-02 1.049656e-02 1.052385e-02 9.758458e-02 < Transition dipole moment: 0 -> 47 -7.926561e-01 3.553378e-02 4.889691e-03 7.934673e-01 -2.014731e+00 9.031787e-02 1.242836e-02 2.016793e+00 < Transition dipole moment: 0 -> 48 2.550705e-03 -4.420327e-03 -6.933212e-03 8.608996e-03 6.483247e-03 -1.123535e-02 -1.762247e-02 2.188189e-02 < Transition dipole moment: 0 -> 49 -9.017139e-04 5.006831e-03 -3.461951e-03 6.153580e-03 -2.291929e-03 1.272610e-02 -8.799402e-03 1.564084e-02 > Transition dipole moment: 0 -> 1 -1.440150e-03 2.053935e-05 -2.962243e-06 1.440299e-03 -3.660496e-03 5.220584e-05 -7.529272e-06 3.660876e-03 > Transition dipole moment: 0 -> 2 -3.433984e-02 4.445881e-04 -3.375038e-04 3.434438e-02 -8.728319e-02 1.130031e-03 -8.578493e-04 8.729472e-02 > Transition dipole moment: 0 -> 3 -1.051679e-02 -7.623563e-05 -3.723982e-03 1.115692e-02 -2.673103e-02 -1.937717e-04 -9.465419e-03 2.835806e-02 > Transition dipole moment: 0 -> 4 -1.147397e+00 1.667330e-02 -6.686217e-03 1.147537e+00 -2.916392e+00 4.237930e-02 -1.699467e-02 2.916749e+00 > Transition dipole moment: 0 -> 5 6.282513e-02 -8.247378e-02 -1.468593e-01 1.797681e-01 1.596856e-01 -2.096275e-01 -3.732792e-01 4.569251e-01 > Transition dipole moment: 0 -> 6 6.243031e-02 -1.529166e-01 7.275429e-02 1.804833e-01 1.586821e-01 -3.886752e-01 1.849230e-01 4.587428e-01 > Transition dipole moment: 0 -> 7 -2.982800e-02 6.503314e-04 -1.612575e-03 2.987864e-02 -7.581524e-02 1.652978e-03 -4.098758e-03 7.594394e-02 > Transition dipole moment: 0 -> 8 -1.287143e-01 3.920062e-04 6.747639e-04 1.287166e-01 -3.271591e-01 9.963805e-04 1.715079e-03 3.271652e-01 > Transition dipole moment: 0 -> 9 6.129593e-02 -8.649218e-05 -9.156722e-04 6.130283e-02 1.557987e-01 -2.198412e-04 -2.327407e-03 1.558163e-01 > Transition dipole moment: 0 -> 10 1.354170e-03 -1.508752e-03 -8.077723e-03 8.328248e-03 3.441958e-03 -3.834865e-03 -2.053153e-02 2.116830e-02 > Transition dipole moment: 0 -> 11 5.900355e-03 -6.265403e-03 2.178883e-03 8.877894e-03 1.499721e-02 -1.592507e-02 5.538170e-03 2.256536e-02 > Transition dipole moment: 0 -> 12 -1.198299e-03 -2.424520e-03 -3.891418e-02 3.900805e-02 -3.045773e-03 -6.162517e-03 -9.891001e-02 9.914859e-02 > Transition dipole moment: 0 -> 13 1.558504e-01 6.446452e-01 -2.863017e-02 6.638346e-01 3.961322e-01 1.638525e+00 -7.277065e-02 1.687300e+00 > Transition dipole moment: 0 -> 14 2.790705e-03 4.397013e-02 -7.572676e-03 4.470465e-02 7.093267e-03 1.117609e-01 -1.924783e-02 1.136279e-01 > Transition dipole moment: 0 -> 15 -9.605303e-03 1.027934e-01 -1.487961e-03 1.032519e-01 -2.441425e-02 2.612749e-01 -3.782022e-03 2.624403e-01 > Transition dipole moment: 0 -> 16 2.894978e-02 -2.096607e-02 7.709837e-02 8.498131e-02 7.358301e-02 -5.329044e-02 1.959645e-01 2.160010e-01 > Transition dipole moment: 0 -> 17 -4.218308e-02 1.657792e-02 1.830169e-01 1.885455e-01 -1.072187e-01 4.213687e-02 4.651826e-01 4.792351e-01 > Transition dipole moment: 0 -> 18 4.183880e-02 -3.578841e-02 2.564969e-02 6.073880e-02 1.063437e-01 -9.096508e-02 6.519501e-02 1.543827e-01 > Transition dipole moment: 0 -> 19 3.182219e-02 -4.471944e-02 1.747863e-01 1.832013e-01 8.088396e-02 -1.136655e-01 4.442624e-01 4.656513e-01 > Transition dipole moment: 0 -> 20 -5.861424e-02 6.423672e-02 4.737405e-02 9.902669e-02 -1.489826e-01 1.632735e-01 1.204128e-01 2.517008e-01 > Transition dipole moment: 0 -> 21 -2.042757e-01 2.768711e-01 1.740592e-02 3.445129e-01 -5.192171e-01 7.037363e-01 4.424145e-02 8.756646e-01 > Transition dipole moment: 0 -> 22 4.039214e-01 -6.932136e-02 -6.798535e-03 4.098831e-01 1.026666e+00 -1.761973e-01 -1.728016e-02 1.041819e+00 > Transition dipole moment: 0 -> 23 -9.847870e-03 2.770428e-04 1.456350e-01 1.459679e-01 -2.503079e-02 7.041726e-04 3.701674e-01 3.710134e-01 > Transition dipole moment: 0 -> 24 1.532497e-02 -1.181693e-03 -2.039775e-02 2.554055e-02 3.895220e-02 -3.003564e-03 -5.184593e-02 6.491761e-02 > Transition dipole moment: 0 -> 25 4.775863e-02 -7.583491e-02 -6.904879e-03 8.988603e-02 1.213904e-01 -1.927532e-01 -1.755046e-02 2.284675e-01 > Transition dipole moment: 0 -> 26 2.370056e-01 -1.050567e-01 -7.908979e-03 2.593667e-01 6.024082e-01 -2.670276e-01 -2.010262e-02 6.592446e-01 > Transition dipole moment: 0 -> 27 7.253997e-02 1.705517e-02 1.294282e-03 7.452920e-02 1.843782e-01 4.334992e-02 3.289738e-03 1.894344e-01 > Transition dipole moment: 0 -> 28 3.534256e-03 -3.094244e-03 -8.630509e-02 8.643283e-02 8.983186e-03 -7.864785e-03 -2.193657e-01 2.196904e-01 > Transition dipole moment: 0 -> 29 2.048578e-02 3.421080e-03 7.449610e-03 2.206508e-02 5.206968e-02 8.695520e-03 1.893502e-02 5.608386e-02 > Transition dipole moment: 0 -> 30 1.249790e-02 -4.414153e-04 -1.744865e-02 2.146737e-02 3.176650e-02 -1.121966e-03 -4.435006e-02 5.456461e-02 > Transition dipole moment: 0 -> 31 3.032011e-01 -6.600868e-03 4.849918e-03 3.033117e-01 7.706604e-01 -1.677774e-02 1.232726e-02 7.709416e-01 > Transition dipole moment: 0 -> 32 -6.020205e-03 -1.978558e-04 8.363402e-02 8.385065e-02 -1.530184e-02 -5.028994e-04 2.125765e-01 2.131271e-01 > Transition dipole moment: 0 -> 33 8.958141e-02 -6.789108e-02 -1.593351e-03 1.124125e-01 2.276933e-01 -1.725620e-01 -4.049896e-03 2.857241e-01 > Transition dipole moment: 0 -> 34 -1.611060e-04 4.706372e-03 -1.215593e-01 1.216505e-01 -4.094907e-04 1.196241e-02 -3.089730e-01 3.092048e-01 > Transition dipole moment: 0 -> 35 1.885135e-02 3.607815e-02 2.188350e-02 4.621573e-02 4.791536e-02 9.170153e-02 5.562232e-02 1.174687e-01 > Transition dipole moment: 0 -> 36 -6.695369e-02 -2.830607e-02 4.699849e-03 7.284311e-02 -1.701793e-01 -7.194688e-02 1.194583e-02 1.851488e-01 > Transition dipole moment: 0 -> 37 1.805497e-02 6.945243e-03 1.398919e-02 2.387290e-02 4.589115e-02 1.765305e-02 3.555698e-02 6.067888e-02 > Transition dipole moment: 0 -> 38 6.330142e-03 -3.313628e-03 5.201632e-04 7.163895e-03 1.608962e-02 -8.422405e-03 1.322123e-03 1.820881e-02 > Transition dipole moment: 0 -> 39 -2.972906e-02 1.950172e-02 4.647076e-04 3.555770e-02 -7.556374e-02 4.956844e-02 1.181169e-03 9.037867e-02 > Transition dipole moment: 0 -> 40 -6.361334e-01 -5.253139e-02 6.429530e-03 6.383311e-01 -1.616890e+00 -1.335215e-01 1.634224e-02 1.622476e+00 > Transition dipole moment: 0 -> 41 1.832528e-02 7.260810e-04 -1.943014e-01 1.951650e-01 4.657824e-02 1.845514e-03 -4.938649e-01 4.960600e-01 > Transition dipole moment: 0 -> 42 -2.876303e-01 2.817127e-01 9.393925e-04 4.026091e-01 -7.310833e-01 7.160425e-01 2.387698e-03 1.023331e+00 > Transition dipole moment: 0 -> 43 4.122797e-01 -1.333863e-02 -4.049663e-03 4.125153e-01 1.047911e+00 -3.390342e-02 -1.029322e-02 1.048509e+00 > Transition dipole moment: 0 -> 44 -3.738888e-03 2.396710e-02 1.521461e-01 1.540677e-01 -9.503308e-03 6.091832e-02 3.867170e-01 3.916011e-01 > Transition dipole moment: 0 -> 45 -1.159783e-02 1.527651e-01 -3.511655e-02 1.571778e-01 -2.947876e-02 3.882903e-01 -8.925739e-02 3.995062e-01 > Transition dipole moment: 0 -> 46 1.348909e-02 1.539283e-02 5.062106e-01 5.066241e-01 3.428586e-02 3.912467e-02 1.286659e+00 1.287710e+00 > Transition dipole moment: 0 -> 47 -4.219865e-01 -4.545361e-02 2.330978e-03 4.244338e-01 -1.072583e+00 -1.155316e-01 5.924755e-03 1.078803e+00 > Transition dipole moment: 0 -> 48 1.173051e-02 6.769566e-04 -1.459653e-01 1.464375e-01 2.981598e-02 1.720652e-03 -3.710069e-01 3.722070e-01 > Transition dipole moment: 0 -> 49 -1.436932e-01 2.067926e-01 -1.384742e-03 2.518190e-01 -3.652317e-01 5.256144e-01 -3.519664e-03 6.400602e-01 < Core kinetic: 2.613705e-05 7.112310e-04 < Core repulsion: 2.185451e+01 5.946963e+02 > Core kinetic: 3.299553e-02 8.978613e-01 > Core repulsion: 2.180702e+01 5.934041e+02 < (inc. core rep.): -1.185673e+01 -3.226407e+02 < Total: -1.185671e+01 -3.226400e+02 < Error: -1.677722e-07 -4.565350e-06 > (inc. core rep.): 4.033604e+00 1.097608e+02 > Total: 4.066600e+00 1.106587e+02 > Error: 2.438909e-02 6.636663e-01 < Atom coordinates: 0 C 7.532557e-05 3.775607e-02 -7.342836e-06 3.986057e-05 1.997965e-02 -3.885662e-06 < Atom coordinates: 1 C 2.822791e+00 -2.832357e-02 3.779650e-03 1.493757e+00 -1.498819e-02 2.000104e-03 < Atom coordinates: 2 H -6.616396e-01 1.967648e+00 1.884875e-03 -3.501246e-01 1.041234e+00 9.974327e-04 < Atom coordinates: 3 H -6.957085e-01 -9.835093e-01 -1.738407e+00 -3.681531e-01 -5.204507e-01 -9.199254e-01 < Atom coordinates: 4 H -6.993428e-01 -9.841336e-01 1.703724e+00 -3.700763e-01 -5.207810e-01 9.015719e-01 < Atom coordinates: 5 H 3.499760e+00 9.826434e-01 -1.702083e+00 1.851993e+00 5.199925e-01 -9.007035e-01 < Atom coordinates: 6 H 3.458391e+00 9.902019e-01 1.719659e+00 1.830102e+00 5.239923e-01 9.100041e-01 < Atom coordinates: 7 H 3.515083e+00 -1.965666e+00 1.150995e-06 1.860102e+00 -1.040186e+00 6.090805e-07 > Atom coordinates: 0 C -7.192239e-05 3.785039e-02 -2.717948e-06 -3.805969e-05 2.002956e-02 -1.438276e-06 > Atom coordinates: 1 C 2.823314e+00 -2.836837e-02 3.779214e-03 1.494033e+00 -1.501189e-02 1.999874e-03 > Atom coordinates: 2 H -6.669359e-01 1.974240e+00 1.856266e-03 -3.529273e-01 1.044723e+00 9.822935e-04 > Atom coordinates: 3 H -7.012961e-01 -9.872146e-01 -1.743870e+00 -3.711099e-01 -5.224115e-01 -9.228162e-01 > Atom coordinates: 4 H -7.049833e-01 -9.879110e-01 1.709107e+00 -3.730611e-01 -5.227800e-01 9.044204e-01 > Atom coordinates: 5 H 3.503815e+00 9.880276e-01 -1.711044e+00 1.854139e+00 5.228417e-01 -9.054456e-01 > Atom coordinates: 6 H 3.462247e+00 9.956186e-01 1.728685e+00 1.832142e+00 5.268587e-01 9.147809e-01 > Atom coordinates: 7 H 3.519217e+00 -1.976167e+00 -5.952087e-06 1.862289e+00 -1.045742e+00 -3.149708e-06 < Center of Mass: 1.409688e+00 4.008517e-03 9.965593e-04 7.459748e-01 2.121216e-03 5.273565e-04 > Center of Mass: 1.409688e+00 4.008509e-03 9.965587e-04 7.459748e-01 2.121212e-03 5.273561e-04 < Atom momenta: 0 C 4.785236e-03 -2.441469e-03 -4.663135e-04 3.987235e-01 -2.034322e-01 -3.885496e-02 < Atom momenta: 1 C -5.215378e-03 1.417124e-03 1.253911e-05 -4.345646e-01 1.180800e-01 1.044805e-03 < Atom momenta: 2 H -1.254403e-03 1.351197e-03 -2.581189e-05 -1.045215e-01 1.125868e-01 -2.150742e-03 < Atom momenta: 3 H -5.345225e-04 4.966405e-04 7.508839e-04 -4.453838e-02 4.138191e-02 6.256641e-02 < Atom momenta: 4 H -7.680067e-04 1.910144e-04 -2.829645e-04 -6.399315e-02 1.591603e-02 -2.357765e-02 < Atom momenta: 5 H 9.374723e-04 -7.604652e-05 -3.527718e-05 7.811365e-02 -6.336477e-03 -2.939425e-03 < Atom momenta: 6 H 1.025896e-03 -7.823343e-05 4.080486e-05 8.548142e-02 -6.518698e-03 3.400012e-03 < Atom momenta: 7 H 1.023706e-03 -8.602265e-04 6.139295e-06 8.529898e-02 -7.167724e-02 5.115487e-04 > Atom momenta: 0 C -4.520214e-03 3.558359e-03 -1.696420e-04 -3.766409e-01 2.964956e-01 -1.413520e-02 > Atom momenta: 1 C 2.799726e-02 -1.431431e-03 -1.509606e-05 2.332835e+00 -1.192721e-01 -1.257859e-03 > Atom momenta: 2 H -2.945682e-02 3.639869e-02 -1.778902e-04 -2.454451e+00 3.032873e+00 -1.482247e-02 > Atom momenta: 3 H -3.029371e-02 -1.921427e-02 -2.830291e-02 -2.524184e+00 -1.601003e+00 -2.358302e+00 > Atom momenta: 4 H -3.080765e-02 -1.990114e-02 2.834233e-02 -2.567007e+00 -1.658236e+00 2.361587e+00 > Atom momenta: 5 H 2.251611e-02 2.858363e-02 -4.773435e-02 1.876125e+00 2.381694e+00 -3.977402e+00 > Atom momenta: 6 H 2.154434e-02 2.875477e-02 4.808953e-02 1.795154e+00 2.395954e+00 4.006997e+00 > Atom momenta: 7 H 2.302069e-02 -5.674862e-02 -3.197289e-05 1.918169e+00 -4.728505e+00 -2.664099e-03 < Energy of MO: 0 occ -1.267310e+00 -3.448555e+01 < Energy of MO: 1 occ -8.274280e-01 -2.251564e+01 < Energy of MO: 2 occ -5.676449e-01 -1.544653e+01 < Energy of MO: 3 occ -5.623145e-01 -1.530148e+01 < Energy of MO: 4 occ -4.990734e-01 -1.358059e+01 < Energy of MO: 5 occ -4.427662e-01 -1.204838e+01 < Energy of MO: 6 occ -4.364565e-01 -1.187668e+01 < Energy of MO: 7 unocc 1.458167e-01 3.967907e+00 < Energy of MO: 8 unocc 1.466590e-01 3.990826e+00 < Energy of MO: 9 unocc 1.509169e-01 4.106690e+00 < Energy of MO: 10 unocc 1.540596e-01 4.192209e+00 < Energy of MO: 11 unocc 1.736638e-01 4.725671e+00 < Energy of MO: 12 unocc 1.783192e-01 4.852351e+00 < Energy of MO: 13 unocc 1.839949e-01 5.006797e+00 > Energy of MO: 0 occ -3.495133e+00 -9.510817e+01 > Energy of MO: 1 occ -3.054185e+00 -8.310928e+01 > Energy of MO: 2 occ -2.775202e+00 -7.551770e+01 > Energy of MO: 3 occ -2.773383e+00 -7.546819e+01 > Energy of MO: 4 occ -2.678736e+00 -7.289271e+01 > Energy of MO: 5 occ -2.620107e+00 -7.129731e+01 > Energy of MO: 6 occ -2.552995e+00 -6.947108e+01 > Energy of MO: 7 unocc -2.493133e+00 -6.784216e+01 > Energy of MO: 8 unocc -2.473061e+00 -6.729594e+01 > Energy of MO: 9 unocc -2.471075e+00 -6.724191e+01 > Energy of MO: 10 unocc -2.408762e+00 -6.554626e+01 > Energy of MO: 11 unocc -2.068815e+00 -5.629578e+01 > Energy of MO: 12 unocc -2.012526e+00 -5.476405e+01 > Energy of MO: 13 unocc -1.993195e+00 -5.423803e+01 < Electronic energy(SCF): -1.212598e+01 -3.299673e+02 > Electronic energy(SCF): 4.053807e+00 1.103106e+02 < Core repulsion energy: 2.185430e+01 5.946906e+02 > Core repulsion energy: 2.178028e+01 5.926764e+02 < Total Dipole moment(SCF): -1.733918e-02 -3.246764e-02 -1.352730e-02 3.921458e-02 -4.407180e-02 -8.252454e-02 -3.438298e-02 9.967353e-02 > Total Dipole moment(SCF): 6.624063e+00 -1.662891e-01 -1.819903e-02 6.626175e+00 1.683669e+01 -4.226649e-01 -4.625733e-02 1.684206e+01 < Electronic Dipole moment(SCF): 1.026395e-02 -2.133166e-02 5.286964e-04 2.367843e-02 2.608836e-02 -5.421969e-02 1.343812e-03 6.018458e-02 > Electronic Dipole moment(SCF): 6.656319e+00 -1.545398e-01 -4.090914e-03 6.658114e+00 1.691868e+01 -3.928011e-01 -1.039807e-02 1.692324e+01 < Core Dipole moment: -2.760312e-02 -1.113598e-02 -1.405600e-02 3.291677e-02 -7.016016e-02 -2.830485e-02 -3.572680e-02 8.366610e-02 > Core Dipole moment: -3.225618e-02 -1.174931e-02 -1.410812e-02 3.711532e-02 -8.198705e-02 -2.986378e-02 -3.585926e-02 9.433774e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.173903e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.159471e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 4.160034e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 3.676457e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 3.744247e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 3.752117e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 3.743732e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 4.257148e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -6.910285e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.533739e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Excitation energies: 1 2.692289e-01 7.326150e+00 -6.100144e-01 (6 -> 8) < Excitation energies: 2 2.853470e-01 7.764750e+00 8.579288e-01 (6 -> 7) < Excitation energies: 3 2.895452e-01 7.878989e+00 -7.919356e-01 (5 -> 7) < Excitation energies: 4 2.934296e-01 7.984689e+00 7.680278e-01 (6 -> 10) < Excitation energies: 5 2.951211e-01 8.030719e+00 5.758460e-01 (6 -> 12) < Excitation energies: 6 3.012046e-01 8.196260e+00 5.904300e-01 (5 -> 13) < Excitation energies: 7 3.231854e-01 8.794394e+00 7.119580e-01 (6 -> 9) < Excitation energies: 8 3.247978e-01 8.838268e+00 8.526764e-01 (4 -> 7) < Excitation energies: 9 3.350586e-01 9.117482e+00 8.500730e-01 (6 -> 11) < Excitation energies: 10 3.402836e-01 9.259663e+00 8.916388e-01 (5 -> 11) < Excitation energies: 11 3.425608e-01 9.321627e+00 5.926236e-01 (5 -> 9) < Excitation energies: 12 3.464170e-01 9.426562e+00 5.815303e-01 (5 -> 8) < Excitation energies: 13 3.490502e-01 9.498216e+00 6.901570e-01 (5 -> 12) < Excitation energies: 14 3.606620e-01 9.814191e+00 5.939479e-01 (6 -> 12) < Excitation energies: 15 3.618044e-01 9.845276e+00 6.401096e-01 (6 -> 13) < Excitation energies: 16 3.880298e-01 1.055891e+01 8.847991e-01 (4 -> 8) < Excitation energies: 17 3.940871e-01 1.072374e+01 9.009285e-01 (4 -> 9) < Excitation energies: 18 4.002557e-01 1.089160e+01 8.977316e-01 (4 -> 10) < Excitation energies: 19 4.018972e-01 1.093627e+01 9.723270e-01 (4 -> 12) < Excitation energies: 20 4.052864e-01 1.102849e+01 9.667859e-01 (4 -> 13) < Excitation energies: 21 4.123482e-01 1.122065e+01 8.585528e-01 (4 -> 11) < Excitation energies: 22 4.336880e-01 1.180135e+01 -7.776911e-01 (3 -> 7) < Excitation energies: 23 4.391726e-01 1.195059e+01 7.690419e-01 (2 -> 7) < Excitation energies: 24 4.635133e-01 1.261294e+01 8.281658e-01 (3 -> 8) < Excitation energies: 25 4.690931e-01 1.276477e+01 7.580092e-01 (3 -> 9) < Excitation energies: 26 4.719434e-01 1.284234e+01 7.536550e-01 (2 -> 8) < Excitation energies: 27 4.755226e-01 1.293973e+01 8.456239e-01 (2 -> 9) < Excitation energies: 28 4.765308e-01 1.296717e+01 8.296795e-01 (3 -> 10) < Excitation energies: 29 4.811448e-01 1.309272e+01 6.639020e-01 (2 -> 10) < Excitation energies: 30 4.873421e-01 1.326136e+01 5.373624e-01 (3 -> 12) < Excitation energies: 31 4.887665e-01 1.330012e+01 7.926205e-01 (3 -> 11) < Excitation energies: 32 4.931687e-01 1.341991e+01 8.266076e-01 (2 -> 11) < Excitation energies: 33 4.949484e-01 1.346834e+01 -7.417152e-01 (2 -> 12) < Excitation energies: 34 5.032491e-01 1.369422e+01 7.221699e-01 (2 -> 13) < Excitation energies: 35 5.036045e-01 1.370389e+01 6.335621e-01 (3 -> 13) < Excitation energies: 36 7.092337e-01 1.929938e+01 9.191591e-01 (1 -> 7) < Excitation energies: 37 7.140194e-01 1.942961e+01 9.321904e-01 (1 -> 8) < Excitation energies: 38 7.171241e-01 1.951410e+01 9.474946e-01 (1 -> 9) < Excitation energies: 39 7.269424e-01 1.978127e+01 9.557494e-01 (1 -> 10) < Excitation energies: 40 7.439420e-01 2.024385e+01 9.832925e-01 (1 -> 12) < Excitation energies: 41 7.468298e-01 2.032244e+01 9.735156e-01 (1 -> 11) < Excitation energies: 42 7.477561e-01 2.034764e+01 9.747312e-01 (1 -> 13) < Excitation energies: 43 1.107592e+00 3.013936e+01 -7.773384e-01 (0 -> 7) < Excitation energies: 44 1.148964e+00 3.126515e+01 9.371734e-01 (0 -> 8) < Excitation energies: 45 1.152933e+00 3.137315e+01 9.481874e-01 (0 -> 9) < Excitation energies: 46 1.162317e+00 3.162850e+01 9.570473e-01 (0 -> 10) < Excitation energies: 47 1.171312e+00 3.187327e+01 8.384507e-01 (0 -> 11) < Excitation energies: 48 1.176298e+00 3.200896e+01 9.933847e-01 (0 -> 12) < Excitation energies: 49 1.181366e+00 3.214686e+01 9.928447e-01 (0 -> 13) > Excitation energies: 1 -5.256607e-02 -1.430407e+00 1.220419e-03 (6 -> 7) > Excitation energies: 2 -3.680751e-02 -1.001591e+00 2.974951e-02 (6 -> 7) > Excitation energies: 3 -1.874819e-02 -5.101684e-01 2.572044e-02 (6 -> 8) > Excitation energies: 4 2.667123e-02 7.257668e-01 9.729429e-01 (6 -> 7) > Excitation energies: 5 4.222430e-02 1.148991e+00 9.388198e-01 (6 -> 8) > Excitation energies: 6 4.329587e-02 1.178150e+00 9.390675e-01 (6 -> 9) > Excitation energies: 7 8.245032e-02 2.243605e+00 2.255710e-02 (6 -> 7) > Excitation energies: 8 8.528803e-02 2.320824e+00 9.529359e-02 (6 -> 7) > Excitation energies: 9 1.536047e-01 4.179831e+00 8.842231e-02 (6 -> 11) > Excitation energies: 10 1.907214e-01 5.189836e+00 4.031556e-02 (6 -> 8) > Excitation energies: 11 1.922647e-01 5.231829e+00 4.182516e-02 (6 -> 9) > Excitation energies: 12 2.039825e-01 5.550692e+00 1.675179e-01 (6 -> 10) > Excitation energies: 13 2.592757e-01 7.055308e+00 9.180796e-01 (5 -> 11) > Excitation energies: 14 2.770452e-01 7.538843e+00 5.717718e-02 (5 -> 11) > Excitation energies: 15 2.799819e-01 7.618756e+00 1.167398e-01 (5 -> 11) > Excitation energies: 16 2.988688e-01 8.132698e+00 2.084634e-01 (5 -> 12) > Excitation energies: 17 3.005070e-01 8.177276e+00 4.710740e-01 (5 -> 12) > Excitation energies: 18 3.009088e-01 8.188210e+00 -9.208112e-02 (5 -> 13) > Excitation energies: 19 3.015490e-01 8.205631e+00 7.625642e-01 (5 -> 12) > Excitation energies: 20 3.028104e-01 8.239957e+00 1.978083e-01 (5 -> 12) > Excitation energies: 21 3.038123e-01 8.267220e+00 6.889447e-01 (5 -> 13) > Excitation energies: 22 3.394801e-01 9.237797e+00 5.604921e-01 (6 -> 11) > Excitation energies: 23 3.486312e-01 9.486812e+00 9.225423e-01 (6 -> 12) > Excitation energies: 24 3.631809e-01 9.882736e+00 8.778764e-02 (5 -> 10) > Excitation energies: 25 3.681414e-01 1.001772e+01 8.783530e-01 (6 -> 13) > Excitation energies: 26 4.116042e-01 1.120041e+01 6.042384e-01 (6 -> 11) > Excitation energies: 27 4.881835e-01 1.328425e+01 2.574137e-01 (4 -> 11) > Excitation energies: 28 5.313629e-01 1.445924e+01 1.672471e-01 (4 -> 12) > Excitation energies: 29 5.481292e-01 1.491547e+01 -7.968005e-02 (4 -> 11) > Excitation energies: 30 5.492970e-01 1.494725e+01 4.206151e-02 (4 -> 11) > Excitation energies: 31 5.602870e-01 1.524631e+01 9.249832e-01 (4 -> 11) > Excitation energies: 32 5.878512e-01 1.599637e+01 9.199011e-01 (4 -> 12) > Excitation energies: 33 6.053075e-01 1.647139e+01 9.233354e-01 (4 -> 13) > Excitation energies: 34 6.978915e-01 1.899075e+01 7.356891e-01 (3 -> 11) > Excitation energies: 35 7.032197e-01 1.913574e+01 7.345491e-01 (2 -> 11) > Excitation energies: 36 7.559747e-01 2.057128e+01 7.943204e-01 (3 -> 12) > Excitation energies: 37 7.594387e-01 2.066554e+01 7.933991e-01 (2 -> 12) > Excitation energies: 38 7.733057e-01 2.104289e+01 -7.306664e-01 (3 -> 13) > Excitation energies: 39 7.788695e-01 2.119429e+01 7.293617e-01 (2 -> 13) > Excitation energies: 40 8.683022e-01 2.362789e+01 9.348673e-01 (1 -> 11) > Excitation energies: 41 8.928154e-01 2.429494e+01 9.433020e-01 (1 -> 12) > Excitation energies: 42 9.120193e-01 2.481751e+01 9.229489e-01 (1 -> 13) > Excitation energies: 43 9.741470e-01 2.650810e+01 9.731695e-01 (0 -> 7) > Excitation energies: 44 1.005006e+00 2.734782e+01 9.934631e-01 (0 -> 8) > Excitation energies: 45 1.006642e+00 2.739235e+01 9.942128e-01 (0 -> 9) > Excitation energies: 46 1.041179e+00 2.833215e+01 9.847637e-01 (0 -> 10) > Excitation energies: 47 1.378970e+00 3.752399e+01 9.848328e-01 (0 -> 11) > Excitation energies: 48 1.424406e+00 3.876037e+01 9.784856e-01 (0 -> 12) > Excitation energies: 49 1.443148e+00 3.927038e+01 9.769942e-01 (0 -> 13) < Total dipole moment: 0 -1.733918e-02 -3.246764e-02 -1.352730e-02 3.921458e-02 -4.407180e-02 -8.252454e-02 -3.438298e-02 9.967353e-02 < Total dipole moment: 1 -2.466052e-02 -8.121136e-02 -1.670149e-02 8.650067e-02 -6.268079e-02 -2.064187e-01 -4.245095e-02 2.198628e-01 < Total dipole moment: 2 -3.778682e-02 -3.810563e-02 -3.480899e-02 6.396522e-02 -9.604454e-02 -9.685487e-02 -8.847566e-02 1.625834e-01 < Total dipole moment: 3 -9.032239e-02 -5.070303e-02 -3.972234e-02 1.109360e-01 -2.295767e-01 -1.288743e-01 -1.009641e-01 2.819712e-01 < Total dipole moment: 4 1.036461e-01 8.402308e-02 2.368312e-02 1.355112e-01 2.634423e-01 2.135654e-01 6.019650e-02 3.444352e-01 < Total dipole moment: 5 6.083693e-02 3.974748e-02 9.193385e-03 7.324966e-02 1.546321e-01 1.010280e-01 2.336726e-02 1.861821e-01 < Total dipole moment: 6 1.566950e-02 2.913164e-02 5.770418e-03 3.357802e-02 3.982791e-02 7.404526e-02 1.466694e-02 8.534683e-02 < Total dipole moment: 7 -1.873838e-02 -1.116784e-01 -9.986723e-03 1.136791e-01 -4.762821e-02 -2.838583e-01 -2.538372e-02 2.889434e-01 < Total dipole moment: 8 -1.007436e-01 -6.497002e-02 -5.372642e-02 1.313655e-01 -2.560646e-01 -1.651373e-01 -1.365590e-01 3.338979e-01 < Total dipole moment: 9 1.860158e-02 -1.600562e-02 -4.802614e-03 2.500527e-02 4.728051e-02 -4.068223e-02 -1.220703e-02 6.355707e-02 < Total dipole moment: 10 -3.560003e-02 -3.146563e-02 -5.645900e-03 4.784688e-02 -9.048627e-02 -7.997768e-02 -1.435045e-02 1.216147e-01 < Total dipole moment: 11 -4.549312e-02 -1.004740e-01 -1.988370e-02 1.120715e-01 -1.156320e-01 -2.553795e-01 -5.053934e-02 2.848573e-01 < Total dipole moment: 12 -2.254809e-02 -8.289394e-02 -1.804984e-02 8.778165e-02 -5.731153e-02 -2.106954e-01 -4.587812e-02 2.231187e-01 < Total dipole moment: 13 1.794429e-02 -2.093796e-02 -2.147015e-03 2.765873e-02 4.560985e-02 -5.321899e-02 -5.457168e-03 7.030149e-02 < Total dipole moment: 14 4.474005e-02 1.876635e-02 8.331706e-03 4.922668e-02 1.137179e-01 4.769931e-02 2.117709e-02 1.251218e-01 < Total dipole moment: 15 4.689210e-02 7.999702e-03 7.102646e-03 4.809691e-02 1.191879e-01 2.033322e-02 1.805313e-02 1.222502e-01 < Total dipole moment: 16 -6.378544e-02 -5.433141e-02 -5.511452e-02 1.002900e-01 -1.621264e-01 -1.380967e-01 -1.400872e-01 2.549119e-01 < Total dipole moment: 17 -5.609277e-02 -1.832150e-01 -7.486367e-03 1.917555e-01 -1.425736e-01 -4.656861e-01 -1.902845e-02 4.873940e-01 < Total dipole moment: 18 9.544747e-02 1.104406e-01 2.136357e-02 1.475254e-01 2.426033e-01 2.807120e-01 5.430079e-02 3.749722e-01 < Total dipole moment: 19 3.076489e-02 -2.605148e-02 -1.073736e-02 4.171869e-02 7.819656e-02 -6.621628e-02 -2.729164e-02 1.060383e-01 < Total dipole moment: 20 -3.121388e-02 -2.757790e-02 -1.552387e-02 4.445040e-02 -7.933780e-02 -7.009606e-02 -3.945776e-02 1.129817e-01 < Total dipole moment: 21 -4.513397e-02 -5.071648e-02 -2.222719e-02 7.143728e-02 -1.147191e-01 -1.289085e-01 -5.649589e-02 1.815755e-01 < Total dipole moment: 22 -1.355579e-01 -6.785434e-02 -3.570523e-02 1.557402e-01 -3.445538e-01 -1.724686e-01 -9.075365e-02 3.958522e-01 < Total dipole moment: 23 -7.932125e-02 -3.510013e-02 -5.012339e-02 1.001810e-01 -2.016146e-01 -8.921566e-02 -1.274010e-01 2.546348e-01 < Total dipole moment: 24 -8.547662e-02 -5.916062e-02 -3.672778e-02 1.102504e-01 -2.172599e-01 -1.503713e-01 -9.335273e-02 2.802287e-01 < Total dipole moment: 25 -7.541234e-02 -1.353205e-01 -9.700339e-03 1.552184e-01 -1.916791e-01 -3.439504e-01 -2.465581e-02 3.945259e-01 < Total dipole moment: 26 -6.052422e-02 -6.686145e-02 -3.837032e-02 9.800978e-02 -1.538372e-01 -1.699449e-01 -9.752765e-02 2.491161e-01 < Total dipole moment: 27 -5.171058e-02 -1.438248e-01 -1.147784e-02 1.532687e-01 -1.314352e-01 -3.655662e-01 -2.917376e-02 3.895703e-01 < Total dipole moment: 28 3.561004e-02 6.743592e-02 2.453728e-02 8.011090e-02 9.051171e-02 1.714050e-01 6.236756e-02 2.036216e-01 < Total dipole moment: 29 3.931534e-02 5.439446e-02 5.349084e-03 6.732805e-02 9.992966e-02 1.382570e-01 1.359602e-02 1.711309e-01 < Total dipole moment: 30 8.378884e-03 1.878675e-02 -9.096561e-05 2.057075e-02 2.129700e-02 4.775116e-02 -2.312116e-04 5.228565e-02 < Total dipole moment: 31 -6.895494e-02 -3.276207e-02 -7.935778e-03 7.675359e-02 -1.752660e-01 -8.327289e-02 -2.017074e-02 1.950882e-01 < Total dipole moment: 32 -2.973615e-02 -5.316275e-03 -2.295675e-02 3.794093e-02 -7.558177e-02 -1.351263e-02 -5.835026e-02 9.643623e-02 < Total dipole moment: 33 -1.357441e-02 -2.112654e-02 -1.100522e-02 2.741734e-02 -3.450272e-02 -5.369832e-02 -2.797250e-02 6.968793e-02 < Total dipole moment: 34 -2.223052e-02 -1.295177e-02 -1.057474e-02 2.781671e-02 -5.650435e-02 -3.292012e-02 -2.687832e-02 7.070304e-02 < Total dipole moment: 35 -2.343865e-02 -1.588283e-02 -7.626886e-03 2.932242e-02 -5.957512e-02 -4.037014e-02 -1.938561e-02 7.453016e-02 < Total dipole moment: 36 -7.939119e-02 -6.247131e-02 -5.544548e-02 1.152381e-01 -2.017923e-01 -1.587863e-01 -1.409284e-01 2.929062e-01 < Total dipole moment: 37 -3.942395e-02 -5.058504e-02 -5.450667e-02 8.416692e-02 -1.002057e-01 -1.285744e-01 -1.385422e-01 2.139310e-01 < Total dipole moment: 38 -2.167654e-02 -1.925207e-01 2.934309e-04 1.937374e-01 -5.509629e-02 -4.893390e-01 7.458271e-04 4.924315e-01 < Total dipole moment: 39 1.344807e-01 1.263678e-01 2.853797e-02 1.867305e-01 3.418159e-01 3.211949e-01 7.253631e-02 4.746217e-01 < Total dipole moment: 40 6.032301e-02 -2.414258e-02 -6.946328e-03 6.534509e-02 1.533258e-01 -6.136432e-02 -1.765581e-02 1.660907e-01 < Total dipole moment: 41 -1.184739e-03 -3.481640e-02 -1.065108e-02 3.642844e-02 -3.011306e-03 -8.849448e-02 -2.707235e-02 9.259187e-02 < Total dipole moment: 42 -1.006157e-03 -2.689041e-02 -1.063050e-02 2.893292e-02 -2.557397e-03 -6.834862e-02 -2.702004e-02 7.354017e-02 < Total dipole moment: 43 -1.139047e-01 -8.464528e-02 -5.571547e-02 1.524576e-01 -2.895169e-01 -2.151469e-01 -1.416146e-01 3.875086e-01 < Total dipole moment: 44 -9.420763e-02 -7.644601e-02 -6.738525e-02 1.387798e-01 -2.394520e-01 -1.943064e-01 -1.712763e-01 3.527432e-01 < Total dipole moment: 45 -7.245077e-02 -2.157686e-01 -1.099315e-02 2.278729e-01 -1.841515e-01 -5.484291e-01 -2.794181e-02 5.791952e-01 < Total dipole moment: 46 8.164704e-02 9.808194e-02 1.697768e-02 1.287422e-01 2.075261e-01 2.492995e-01 4.315297e-02 3.272300e-01 < Total dipole moment: 47 -7.774332e-02 -6.782361e-02 -3.594548e-02 1.092527e-01 -1.976039e-01 -1.723904e-01 -9.136432e-02 2.776926e-01 < Total dipole moment: 48 7.952731e-03 -5.028341e-02 -1.865836e-02 5.421994e-02 2.021383e-02 -1.278077e-01 -4.742482e-02 1.378134e-01 < Total dipole moment: 49 -5.419912e-02 -5.047124e-02 -2.293196e-02 7.752913e-02 -1.377604e-01 -1.282851e-01 -5.828723e-02 1.970594e-01 > Total dipole moment: 0 6.624063e+00 -1.662891e-01 -1.819903e-02 6.626175e+00 1.683669e+01 -4.226649e-01 -4.625733e-02 1.684206e+01 > Total dipole moment: 1 6.624064e+00 -1.662891e-01 -1.819902e-02 6.626176e+00 1.683670e+01 -4.226649e-01 -4.625731e-02 1.684206e+01 > Total dipole moment: 2 6.624965e+00 -1.662942e-01 -1.819358e-02 6.627077e+00 1.683899e+01 -4.226777e-01 -4.624349e-02 1.684435e+01 > Total dipole moment: 3 6.624897e+00 -1.663110e-01 -1.820512e-02 6.627009e+00 1.683881e+01 -4.227204e-01 -4.627281e-02 1.684418e+01 > Total dipole moment: 4 7.585499e+00 -1.716090e-01 -1.234403e-02 7.587450e+00 1.928042e+01 -4.361866e-01 -3.137539e-02 1.928538e+01 > Total dipole moment: 5 7.735229e+00 -1.988038e-01 -2.722503e-02 7.737832e+00 1.966100e+01 -5.053090e-01 -6.919914e-02 1.966761e+01 > Total dipole moment: 6 7.730352e+00 -2.026823e-01 -2.069151e-02 7.733037e+00 1.964860e+01 -5.151671e-01 -5.259259e-02 1.965542e+01 > Total dipole moment: 7 6.624606e+00 -1.663118e-01 -1.819836e-02 6.626719e+00 1.683807e+01 -4.227226e-01 -4.625564e-02 1.684344e+01 > Total dipole moment: 8 6.634240e+00 -1.666861e-01 -1.816528e-02 6.636358e+00 1.686256e+01 -4.236740e-01 -4.617156e-02 1.686794e+01 > Total dipole moment: 9 6.619859e+00 -1.695819e-01 -1.846527e-02 6.622056e+00 1.682601e+01 -4.310344e-01 -4.693405e-02 1.683159e+01 > Total dipole moment: 10 6.626246e+00 -1.663544e-01 -1.821722e-02 6.628359e+00 1.684224e+01 -4.228308e-01 -4.630355e-02 1.684761e+01 > Total dipole moment: 11 6.626484e+00 -1.663665e-01 -1.820200e-02 6.628597e+00 1.684285e+01 -4.228616e-01 -4.626489e-02 1.684822e+01 > Total dipole moment: 12 6.593900e+00 -1.739347e-01 -1.948138e-02 6.596223e+00 1.676003e+01 -4.420979e-01 -4.951674e-02 1.676593e+01 > Total dipole moment: 13 6.515706e+00 -5.566062e-01 -4.400741e-02 6.539585e+00 1.656128e+01 -1.414752e+00 -1.118557e-01 1.662197e+01 > Total dipole moment: 14 6.623940e+00 -1.677079e-01 -1.829655e-02 6.626088e+00 1.683638e+01 -4.262710e-01 -4.650521e-02 1.684184e+01 > Total dipole moment: 15 6.625017e+00 -1.694321e-01 -1.858587e-02 6.627209e+00 1.683912e+01 -4.306534e-01 -4.724059e-02 1.684469e+01 > Total dipole moment: 16 6.635833e+00 -1.883775e-01 -1.764205e-02 6.638530e+00 1.686661e+01 -4.788079e-01 -4.484162e-02 1.687346e+01 > Total dipole moment: 17 6.675216e+00 -2.877681e-01 -1.526495e-02 6.681434e+00 1.696671e+01 -7.314336e-01 -3.879963e-02 1.698251e+01 > Total dipole moment: 18 6.626341e+00 -1.608857e-01 -1.815906e-02 6.628319e+00 1.684248e+01 -4.089308e-01 -4.615574e-02 1.684751e+01 > Total dipole moment: 19 6.738468e+00 -4.878285e-01 -1.102426e-02 6.756112e+00 1.712748e+01 -1.239937e+00 -2.802089e-02 1.717233e+01 > Total dipole moment: 20 6.630006e+00 -1.728000e-01 -1.782724e-02 6.632281e+00 1.685180e+01 -4.392140e-01 -4.531232e-02 1.685758e+01 > Total dipole moment: 21 6.434271e+00 2.263956e-01 -2.710278e-02 6.438309e+00 1.635429e+01 5.754404e-01 -6.888841e-02 1.636455e+01 > Total dipole moment: 22 6.422868e+00 -2.081475e-01 -2.887821e-02 6.426304e+00 1.632530e+01 -5.290582e-01 -7.340111e-02 1.633404e+01 > Total dipole moment: 23 6.378415e+00 -6.882347e-01 -9.661366e-03 6.415446e+00 1.621232e+01 -1.749318e+00 -2.455675e-02 1.630644e+01 > Total dipole moment: 24 6.619170e+00 -1.663262e-01 -1.853028e-02 6.621286e+00 1.682426e+01 -4.227591e-01 -4.709929e-02 1.682963e+01 > Total dipole moment: 25 6.284292e+00 7.885625e-01 -1.645532e-02 6.333595e+00 1.597308e+01 2.004326e+00 -4.182527e-02 1.609840e+01 > Total dipole moment: 26 6.156049e+00 -2.233473e-01 -3.671585e-02 6.160208e+00 1.564712e+01 -5.676924e-01 -9.332240e-02 1.565769e+01 > Total dipole moment: 27 6.540970e+00 -2.017416e-01 -2.082500e-02 6.544114e+00 1.662549e+01 -5.127761e-01 -5.293189e-02 1.663348e+01 > Total dipole moment: 28 6.560098e+00 -1.935055e-01 -1.887371e-02 6.562979e+00 1.667411e+01 -4.918421e-01 -4.797221e-02 1.668143e+01 > Total dipole moment: 29 6.616354e+00 -1.698545e-01 -1.841932e-02 6.618559e+00 1.681710e+01 -4.317273e-01 -4.681724e-02 1.682270e+01 > Total dipole moment: 30 6.619174e+00 -1.682482e-01 -1.833014e-02 6.621337e+00 1.682426e+01 -4.276443e-01 -4.659057e-02 1.682976e+01 > Total dipole moment: 31 5.580392e+00 -5.575662e-01 -4.629021e-02 5.608369e+00 1.418394e+01 -1.417192e+00 -1.176580e-01 1.425505e+01 > Total dipole moment: 32 5.925366e+00 -6.450887e-01 -8.419617e-03 5.960384e+00 1.506078e+01 -1.639652e+00 -2.140053e-02 1.514979e+01 > Total dipole moment: 33 5.768136e+00 7.693737e-01 -1.511339e-02 5.819240e+00 1.466114e+01 1.955553e+00 -3.841441e-02 1.479104e+01 > Total dipole moment: 34 5.249426e+00 -6.378960e-01 -4.922888e-02 5.288271e+00 1.334271e+01 -1.621370e+00 -1.251274e-01 1.344145e+01 > Total dipole moment: 35 5.256893e+00 -6.382007e-01 -4.898194e-02 5.295717e+00 1.336169e+01 -1.622145e+00 -1.244997e-01 1.346037e+01 > Total dipole moment: 36 5.646599e+00 -6.732037e-01 -6.069499e-03 5.686591e+00 1.435222e+01 -1.711113e+00 -1.542713e-02 1.445388e+01 > Total dipole moment: 37 5.654020e+00 -6.755385e-01 -5.053647e-03 5.694236e+00 1.437109e+01 -1.717048e+00 -1.284509e-02 1.447331e+01 > Total dipole moment: 38 5.502587e+00 8.741844e-01 -1.236627e-02 5.571608e+00 1.398618e+01 2.221955e+00 -3.143194e-02 1.416162e+01 > Total dipole moment: 39 5.511294e+00 8.744742e-01 -1.211810e-02 5.580252e+00 1.400831e+01 2.222692e+00 -3.080115e-02 1.418359e+01 > Total dipole moment: 40 5.954329e+00 -5.904760e-01 -4.608417e-02 5.983712e+00 1.513440e+01 -1.500841e+00 -1.171343e-01 1.520908e+01 > Total dipole moment: 41 6.266198e+00 -6.667264e-01 -6.421244e-03 6.301571e+00 1.592709e+01 -1.694650e+00 -1.632118e-02 1.601700e+01 > Total dipole moment: 42 6.133675e+00 7.634518e-01 -1.396868e-02 6.181022e+00 1.559025e+01 1.940501e+00 -3.550484e-02 1.571059e+01 > Total dipole moment: 43 7.207565e+00 -1.661729e-01 -9.599941e-03 7.209487e+00 1.831981e+01 -4.223696e-01 -2.440062e-02 1.832469e+01 > Total dipole moment: 44 7.355135e+00 -1.844123e-01 -2.429800e-02 7.357486e+00 1.869489e+01 -4.687294e-01 -6.175937e-02 1.870087e+01 > Total dipole moment: 45 7.354986e+00 -1.894471e-01 -1.591459e-02 7.357443e+00 1.869451e+01 -4.815265e-01 -4.045086e-02 1.870076e+01 > Total dipole moment: 46 5.226025e+00 -3.332243e-01 -6.103425e-02 5.236993e+00 1.328323e+01 -8.469719e-01 -1.551336e-01 1.331111e+01 > Total dipole moment: 47 5.605419e+00 -6.456185e-01 -4.936773e-02 5.642693e+00 1.424756e+01 -1.640999e+00 -1.254803e-01 1.434230e+01 > Total dipole moment: 48 6.001331e+00 -6.857763e-01 -5.878797e-03 6.040389e+00 1.525387e+01 -1.743070e+00 -1.494242e-02 1.535314e+01 > Total dipole moment: 49 5.859807e+00 8.615080e-01 -1.268111e-02 5.922812e+00 1.489415e+01 2.189735e+00 -3.223218e-02 1.505429e+01 < Electronic dipole moment: 0 1.026395e-02 -2.133166e-02 5.286964e-04 2.367843e-02 2.608836e-02 -5.421969e-02 1.343812e-03 6.018458e-02 < Electronic dipole moment: 1 2.942608e-03 -7.007538e-02 -2.645486e-03 7.018701e-02 7.479366e-03 -1.781139e-01 -6.724157e-03 1.783976e-01 < Electronic dipole moment: 2 -1.018370e-02 -2.696965e-02 -2.075299e-02 3.552121e-02 -2.588438e-02 -6.855003e-02 -5.274886e-02 9.028593e-02 < Electronic dipole moment: 3 -6.271927e-02 -3.956705e-02 -2.566633e-02 7.847305e-02 -1.594165e-01 -1.005694e-01 -6.523733e-02 1.994586e-01 < Electronic dipole moment: 4 1.312493e-01 9.515906e-02 3.773912e-02 1.664508e-01 3.336024e-01 2.418703e-01 9.592330e-02 4.230757e-01 < Electronic dipole moment: 5 8.844006e-02 5.088346e-02 2.324938e-02 1.046485e-01 2.247922e-01 1.293329e-01 5.909405e-02 2.659900e-01 < Electronic dipole moment: 6 4.327263e-02 4.026762e-02 1.982642e-02 6.234652e-02 1.099881e-01 1.023501e-01 5.039374e-02 1.584691e-01 < Electronic dipole moment: 7 8.864749e-03 -1.005424e-01 4.069277e-03 1.010145e-01 2.253195e-02 -2.555534e-01 1.034307e-02 2.567532e-01 < Electronic dipole moment: 8 -7.314044e-02 -5.383403e-02 -3.967042e-02 9.910282e-02 -1.859045e-01 -1.368325e-01 -1.008322e-01 2.518943e-01 < Electronic dipole moment: 9 4.620470e-02 -4.869635e-03 9.253387e-03 4.737313e-02 1.174407e-01 -1.237738e-02 2.351977e-02 1.204105e-01 < Electronic dipole moment: 10 -7.996904e-03 -2.032965e-02 8.410100e-03 2.340887e-02 -2.032611e-02 -5.167283e-02 2.137635e-02 5.949941e-02 < Electronic dipole moment: 11 -1.789000e-02 -8.933802e-02 -5.827703e-03 9.129784e-02 -4.547184e-02 -2.270746e-01 -1.481255e-02 2.320560e-01 < Electronic dipole moment: 12 5.055038e-03 -7.175796e-02 -3.993838e-03 7.204657e-02 1.284863e-02 -1.823906e-01 -1.015133e-02 1.831242e-01 < Electronic dipole moment: 13 4.554742e-02 -9.801975e-03 1.190899e-02 4.808815e-02 1.157700e-01 -2.491414e-02 3.026963e-02 1.222279e-01 < Electronic dipole moment: 14 7.234318e-02 2.990233e-02 2.238771e-02 8.141802e-02 1.838781e-01 7.600416e-02 5.690389e-02 2.069440e-01 < Electronic dipole moment: 15 7.449523e-02 1.913568e-02 2.115865e-02 7.977093e-02 1.893480e-01 4.863806e-02 5.377993e-02 2.027575e-01 < Electronic dipole moment: 16 -3.618231e-02 -4.319543e-02 -4.105852e-02 6.971948e-02 -9.196628e-02 -1.097918e-01 -1.043604e-01 1.772093e-01 < Electronic dipole moment: 17 -2.848964e-02 -1.720790e-01 6.569634e-03 1.745451e-01 -7.241347e-02 -4.373813e-01 1.669835e-02 4.436495e-01 < Electronic dipole moment: 18 1.230506e-01 1.215765e-01 3.541957e-02 1.765697e-01 3.127635e-01 3.090168e-01 9.002758e-02 4.487954e-01 < Electronic dipole moment: 19 5.836801e-02 -1.491550e-02 3.318645e-03 6.033498e-02 1.483567e-01 -3.791144e-02 8.435155e-03 1.533563e-01 < Electronic dipole moment: 20 -3.610760e-03 -1.644192e-02 -1.467874e-03 1.689761e-02 -9.177638e-03 -4.179121e-02 -3.730965e-03 4.294944e-02 < Electronic dipole moment: 21 -1.753084e-02 -3.958050e-02 -8.171190e-03 4.405355e-02 -4.455897e-02 -1.006036e-01 -2.076910e-02 1.119730e-01 < Electronic dipole moment: 22 -1.079547e-01 -5.671835e-02 -2.164923e-02 1.238543e-01 -2.743936e-01 -1.441637e-01 -5.502685e-02 3.148063e-01 < Electronic dipole moment: 23 -5.171813e-02 -2.396415e-02 -3.606739e-02 6.745296e-02 -1.314544e-01 -6.091081e-02 -9.167419e-02 1.714484e-01 < Electronic dipole moment: 24 -5.787349e-02 -4.802464e-02 -2.267178e-02 7.854754e-02 -1.470998e-01 -1.220665e-01 -5.762594e-02 1.996480e-01 < Electronic dipole moment: 25 -4.780922e-02 -1.241845e-01 4.355661e-03 1.331408e-01 -1.215189e-01 -3.156456e-01 1.107099e-02 3.384103e-01 < Electronic dipole moment: 26 -3.292109e-02 -5.572547e-02 -2.431432e-02 6.913981e-02 -8.367709e-02 -1.416401e-01 -6.180085e-02 1.757359e-01 < Electronic dipole moment: 27 -2.410746e-02 -1.326888e-01 2.578161e-03 1.348856e-01 -6.127506e-02 -3.372614e-01 6.553033e-03 3.428452e-01 < Electronic dipole moment: 28 6.321316e-02 7.857190e-02 3.859328e-02 1.079763e-01 1.606719e-01 1.997099e-01 9.809436e-02 2.744485e-01 < Electronic dipole moment: 29 6.691847e-02 6.553044e-02 1.940508e-02 9.564977e-02 1.700898e-01 1.665618e-01 4.932281e-02 2.431175e-01 < Electronic dipole moment: 30 3.598201e-02 2.992273e-02 1.396503e-02 4.883745e-02 9.145716e-02 7.605601e-02 3.549558e-02 1.241324e-01 < Electronic dipole moment: 31 -4.135181e-02 -2.162609e-02 6.120222e-03 4.706503e-02 -1.051058e-01 -5.496804e-02 1.555606e-02 1.196274e-01 < Electronic dipole moment: 32 -2.133025e-03 5.819706e-03 -8.900752e-03 1.084630e-02 -5.421611e-03 1.479222e-02 -2.262346e-02 2.756854e-02 < Electronic dipole moment: 33 1.402871e-02 -9.990558e-03 3.050776e-03 1.749066e-02 3.565744e-02 -2.539347e-02 7.754301e-03 4.445684e-02 < Electronic dipole moment: 34 5.372608e-03 -1.815789e-03 3.481258e-03 6.654409e-03 1.365581e-02 -4.615275e-03 8.848478e-03 1.691382e-02 < Electronic dipole moment: 35 4.164473e-03 -4.746851e-03 6.429115e-03 9.011601e-03 1.058504e-02 -1.206529e-02 1.634118e-02 2.290521e-02 < Electronic dipole moment: 36 -5.178806e-02 -5.133533e-02 -4.138948e-02 8.384753e-02 -1.316322e-01 -1.304814e-01 -1.052016e-01 2.131192e-01 < Electronic dipole moment: 37 -1.182082e-02 -3.944906e-02 -4.045067e-02 5.772536e-02 -3.004554e-02 -1.002695e-01 -1.028154e-01 1.467232e-01 < Electronic dipole moment: 38 5.926581e-03 -1.813847e-01 1.434943e-02 1.820479e-01 1.506387e-02 -4.610341e-01 3.647262e-02 4.627198e-01 < Electronic dipole moment: 39 1.620838e-01 1.375038e-01 4.259397e-02 2.167780e-01 4.119760e-01 3.494998e-01 1.082631e-01 5.509948e-01 < Electronic dipole moment: 40 8.792613e-02 -1.300660e-02 7.109672e-03 8.916683e-02 2.234860e-01 -3.305947e-02 1.807099e-02 2.266395e-01 < Electronic dipole moment: 41 2.641839e-02 -2.368042e-02 3.404919e-03 3.564108e-02 6.714885e-02 -6.018964e-02 8.654443e-03 9.059062e-02 < Electronic dipole moment: 42 2.659697e-02 -1.575443e-02 3.425501e-03 3.110201e-02 6.760276e-02 -4.004377e-02 8.706758e-03 7.905343e-02 < Electronic dipole moment: 43 -8.630156e-02 -7.350930e-02 -4.165947e-02 1.207770e-01 -2.193567e-01 -1.868420e-01 -1.058878e-01 3.069846e-01 < Electronic dipole moment: 44 -6.660450e-02 -6.531003e-02 -5.332925e-02 1.074503e-01 -1.692918e-01 -1.660016e-01 -1.355495e-01 2.731115e-01 < Electronic dipole moment: 45 -4.484765e-02 -2.046326e-01 3.062849e-03 2.095118e-01 -1.139914e-01 -5.201243e-01 7.784987e-03 5.325260e-01 < Electronic dipole moment: 46 1.092502e-01 1.092179e-01 3.103368e-02 1.575666e-01 2.776863e-01 2.776043e-01 7.887977e-02 4.004945e-01 < Electronic dipole moment: 47 -5.014020e-02 -5.668762e-02 -2.188948e-02 7.878246e-02 -1.274437e-01 -1.440856e-01 -5.563752e-02 2.002451e-01 < Electronic dipole moment: 48 3.555586e-02 -3.914743e-02 -4.602355e-03 5.308410e-02 9.037399e-02 -9.950286e-02 -1.169802e-02 1.349264e-01 < Electronic dipole moment: 49 -2.659599e-02 -3.933526e-02 -8.875955e-03 4.830520e-02 -6.760029e-02 -9.998029e-02 -2.256043e-02 1.227796e-01 > Electronic dipole moment: 0 6.656319e+00 -1.545398e-01 -4.090914e-03 6.658114e+00 1.691868e+01 -3.928011e-01 -1.039807e-02 1.692324e+01 > Electronic dipole moment: 1 6.656320e+00 -1.545398e-01 -4.090905e-03 6.658115e+00 1.691868e+01 -3.928011e-01 -1.039804e-02 1.692324e+01 > Electronic dipole moment: 2 6.657221e+00 -1.545449e-01 -4.085466e-03 6.659016e+00 1.692097e+01 -3.928140e-01 -1.038422e-02 1.692553e+01 > Electronic dipole moment: 3 6.657153e+00 -1.545616e-01 -4.097005e-03 6.658949e+00 1.692080e+01 -3.928566e-01 -1.041355e-02 1.692536e+01 > Electronic dipole moment: 4 7.617755e+00 -1.598596e-01 1.764090e-03 7.619433e+00 1.936241e+01 -4.063228e-01 4.483871e-03 1.936667e+01 > Electronic dipole moment: 5 7.767486e+00 -1.870545e-01 -1.311691e-02 7.769749e+00 1.974298e+01 -4.754452e-01 -3.333987e-02 1.974873e+01 > Electronic dipole moment: 6 7.762609e+00 -1.909330e-01 -6.583396e-03 7.764959e+00 1.973059e+01 -4.853033e-01 -1.673333e-02 1.973656e+01 > Electronic dipole moment: 7 6.656862e+00 -1.545625e-01 -4.090246e-03 6.658658e+00 1.692006e+01 -3.928588e-01 -1.039637e-02 1.692462e+01 > Electronic dipole moment: 8 6.666496e+00 -1.549368e-01 -4.057168e-03 6.668298e+00 1.694455e+01 -3.938102e-01 -1.031229e-02 1.694913e+01 > Electronic dipole moment: 9 6.652115e+00 -1.578326e-01 -4.357157e-03 6.653989e+00 1.690799e+01 -4.011706e-01 -1.107479e-02 1.691276e+01 > Electronic dipole moment: 10 6.658502e+00 -1.546051e-01 -4.109098e-03 6.660298e+00 1.692423e+01 -3.929670e-01 -1.044429e-02 1.692879e+01 > Electronic dipole moment: 11 6.658740e+00 -1.546172e-01 -4.093886e-03 6.660536e+00 1.692483e+01 -3.929978e-01 -1.040562e-02 1.692940e+01 > Electronic dipole moment: 12 6.626157e+00 -1.621854e-01 -5.373264e-03 6.628143e+00 1.684201e+01 -4.122342e-01 -1.365748e-02 1.684706e+01 > Electronic dipole moment: 13 6.547962e+00 -5.448569e-01 -2.989930e-02 6.570660e+00 1.664326e+01 -1.384888e+00 -7.599645e-02 1.670095e+01 > Electronic dipole moment: 14 6.656197e+00 -1.559586e-01 -4.188435e-03 6.658025e+00 1.691837e+01 -3.964072e-01 -1.064594e-02 1.692301e+01 > Electronic dipole moment: 15 6.657273e+00 -1.576827e-01 -4.477756e-03 6.659142e+00 1.692110e+01 -4.007896e-01 -1.138132e-02 1.692585e+01 > Electronic dipole moment: 16 6.668090e+00 -1.766282e-01 -3.533930e-03 6.670429e+00 1.694860e+01 -4.489441e-01 -8.982355e-03 1.695454e+01 > Electronic dipole moment: 17 6.707472e+00 -2.760187e-01 -1.156830e-03 6.713149e+00 1.704870e+01 -7.015698e-01 -2.940370e-03 1.706313e+01 > Electronic dipole moment: 18 6.658597e+00 -1.491364e-01 -4.050943e-03 6.660268e+00 1.692447e+01 -3.790670e-01 -1.029647e-02 1.692872e+01 > Electronic dipole moment: 19 6.770724e+00 -4.760792e-01 3.083854e-03 6.787441e+00 1.720947e+01 -1.210073e+00 7.838376e-03 1.725196e+01 > Electronic dipole moment: 20 6.662262e+00 -1.610507e-01 -3.719118e-03 6.664209e+00 1.693378e+01 -4.093502e-01 -9.453057e-03 1.693873e+01 > Electronic dipole moment: 21 6.466527e+00 2.381449e-01 -1.299466e-02 6.470923e+00 1.643627e+01 6.053041e-01 -3.302915e-02 1.644745e+01 > Electronic dipole moment: 22 6.455124e+00 -1.963982e-01 -1.477010e-02 6.458128e+00 1.640729e+01 -4.991944e-01 -3.754185e-02 1.641493e+01 > Electronic dipole moment: 23 6.410672e+00 -6.764854e-01 4.446751e-03 6.446267e+00 1.629431e+01 -1.719455e+00 1.130252e-02 1.638478e+01 > Electronic dipole moment: 24 6.651427e+00 -1.545769e-01 -4.422167e-03 6.653224e+00 1.690624e+01 -3.928953e-01 -1.124003e-02 1.691081e+01 > Electronic dipole moment: 25 6.316548e+00 8.003118e-01 -2.347205e-03 6.367047e+00 1.605507e+01 2.034190e+00 -5.966001e-03 1.618342e+01 > Electronic dipole moment: 26 6.188305e+00 -2.115980e-01 -2.260773e-02 6.191963e+00 1.572910e+01 -5.378286e-01 -5.746314e-02 1.573840e+01 > Electronic dipole moment: 27 6.573226e+00 -1.899923e-01 -6.716886e-03 6.575975e+00 1.670748e+01 -4.829123e-01 -1.707262e-02 1.671446e+01 > Electronic dipole moment: 28 6.592355e+00 -1.817562e-01 -4.765597e-03 6.594861e+00 1.675610e+01 -4.619783e-01 -1.211294e-02 1.676247e+01 > Electronic dipole moment: 29 6.648610e+00 -1.581052e-01 -4.311200e-03 6.650491e+00 1.689908e+01 -4.018635e-01 -1.095798e-02 1.690387e+01 > Electronic dipole moment: 30 6.651430e+00 -1.564989e-01 -4.222020e-03 6.653272e+00 1.690625e+01 -3.977805e-01 -1.073131e-02 1.691093e+01 > Electronic dipole moment: 31 5.612648e+00 -5.458169e-01 -3.218209e-02 5.639217e+00 1.426593e+01 -1.387328e+00 -8.179874e-02 1.433346e+01 > Electronic dipole moment: 32 5.957622e+00 -6.333394e-01 5.688501e-03 5.991195e+00 1.514277e+01 -1.609788e+00 1.445873e-02 1.522810e+01 > Electronic dipole moment: 33 5.800392e+00 7.811230e-01 -1.005271e-03 5.852752e+00 1.474313e+01 1.985417e+00 -2.555145e-03 1.487621e+01 > Electronic dipole moment: 34 5.281682e+00 -6.261467e-01 -3.512076e-02 5.318783e+00 1.342470e+01 -1.591507e+00 -8.926809e-02 1.351900e+01 > Electronic dipole moment: 35 5.289149e+00 -6.264514e-01 -3.487382e-02 5.326232e+00 1.344368e+01 -1.592281e+00 -8.864043e-02 1.353794e+01 > Electronic dipole moment: 36 5.678855e+00 -6.614544e-01 8.038619e-03 5.717253e+00 1.443421e+01 -1.681250e+00 2.043213e-02 1.453181e+01 > Electronic dipole moment: 37 5.686276e+00 -6.637892e-01 9.054470e-03 5.724896e+00 1.445308e+01 -1.687184e+00 2.301417e-02 1.455124e+01 > Electronic dipole moment: 38 5.534843e+00 8.859337e-01 1.741844e-03 5.605299e+00 1.406817e+01 2.251819e+00 4.427325e-03 1.424725e+01 > Electronic dipole moment: 39 5.543550e+00 8.862235e-01 1.990016e-03 5.613942e+00 1.409030e+01 2.252556e+00 5.058117e-03 1.426922e+01 > Electronic dipole moment: 40 5.986585e+00 -5.787267e-01 -3.197605e-02 6.014578e+00 1.521638e+01 -1.470977e+00 -8.127503e-02 1.528753e+01 > Electronic dipole moment: 41 6.298454e+00 -6.549771e-01 7.686873e-03 6.332423e+00 1.600908e+01 -1.664786e+00 1.953809e-02 1.609542e+01 > Electronic dipole moment: 42 6.165932e+00 7.752011e-01 1.394394e-04 6.214471e+00 1.567224e+01 1.970365e+00 3.544197e-04 1.579561e+01 > Electronic dipole moment: 43 7.239822e+00 -1.544236e-01 4.508176e-03 7.241470e+00 1.840179e+01 -3.925058e-01 1.145864e-02 1.840598e+01 > Electronic dipole moment: 44 7.387391e+00 -1.726630e-01 -1.018988e-02 7.389415e+00 1.877688e+01 -4.388656e-01 -2.590010e-02 1.878202e+01 > Electronic dipole moment: 45 7.387242e+00 -1.776977e-01 -1.806471e-03 7.389379e+00 1.877650e+01 -4.516627e-01 -4.591591e-03 1.878193e+01 > Electronic dipole moment: 46 5.258281e+00 -3.214750e-01 -4.692613e-02 5.268308e+00 1.336522e+01 -8.171081e-01 -1.192743e-01 1.339071e+01 > Electronic dipole moment: 47 5.637675e+00 -6.338692e-01 -3.525961e-02 5.673307e+00 1.432954e+01 -1.611135e+00 -8.962100e-02 1.442011e+01 > Electronic dipole moment: 48 6.033587e+00 -6.740270e-01 8.229320e-03 6.071125e+00 1.533585e+01 -1.713206e+00 2.091685e-02 1.543126e+01 > Electronic dipole moment: 49 5.892063e+00 8.732573e-01 1.427003e-03 5.956424e+00 1.497613e+01 2.219599e+00 3.627080e-03 1.513972e+01 < Transition dipole moment: 0 -> 1 -1.128250e-01 -1.551858e-01 -2.547975e-02 1.935493e-01 -2.867727e-01 -3.944431e-01 -6.476307e-02 4.919534e-01 < Transition dipole moment: 0 -> 2 3.476028e-02 6.415532e-02 1.359962e+00 1.361918e+00 8.835183e-02 1.630666e-01 3.456679e+00 3.461651e+00 < Transition dipole moment: 0 -> 3 1.611139e-01 1.345788e+00 -7.302800e-02 1.357364e+00 4.095107e-01 3.420652e+00 -1.856187e-01 3.450075e+00 < Transition dipole moment: 0 -> 4 -1.674021e-03 -8.951250e-02 -1.309264e-01 1.586096e-01 -4.254938e-03 -2.275181e-01 -3.327817e-01 4.031454e-01 < Transition dipole moment: 0 -> 5 -2.046740e-02 -1.356544e-02 -1.933175e-02 3.125144e-02 -5.202295e-02 -3.447992e-02 -4.913643e-02 7.943325e-02 < Transition dipole moment: 0 -> 6 -2.221650e-03 2.318029e-03 1.808147e-02 1.836433e-02 -5.646871e-03 5.891844e-03 4.595853e-02 4.667748e-02 < Transition dipole moment: 0 -> 7 -5.915301e-02 -5.959631e-03 1.577132e-01 1.685469e-01 -1.503520e-01 -1.514788e-02 4.008670e-01 4.284035e-01 < Transition dipole moment: 0 -> 8 -1.548562e+00 2.488989e-01 5.170244e-02 1.569289e+00 -3.936052e+00 6.326381e-01 1.314145e-01 3.988735e+00 < Transition dipole moment: 0 -> 9 5.798690e-02 2.796983e-02 6.841006e-01 6.871233e-01 1.473880e-01 7.109223e-02 1.738811e+00 1.746494e+00 < Transition dipole moment: 0 -> 10 -1.561625e-01 -6.354365e-01 2.318969e-02 6.547549e-01 -3.969256e-01 -1.615119e+00 5.894232e-02 1.664221e+00 < Transition dipole moment: 0 -> 11 4.326058e-02 1.158322e-01 -2.539441e-02 1.262278e-01 1.099575e-01 2.944161e-01 -6.454616e-02 3.208391e-01 < Transition dipole moment: 0 -> 12 -1.832154e-02 -1.977205e-02 -2.394222e-01 2.409349e-01 -4.656872e-02 -5.025554e-02 -6.085507e-01 6.123955e-01 < Transition dipole moment: 0 -> 13 1.259169e-03 3.501768e-03 -3.625998e-02 3.645043e-02 3.200488e-03 8.900608e-03 -9.216369e-02 9.264777e-02 < Transition dipole moment: 0 -> 14 -4.024293e-03 7.673017e-03 -4.169786e-03 9.615469e-03 -1.022874e-02 1.950287e-02 -1.059854e-02 2.444009e-02 < Transition dipole moment: 0 -> 15 -2.385197e-03 -1.751777e-03 2.156665e-03 3.661843e-03 -6.062568e-03 -4.452573e-03 5.481697e-03 9.307478e-03 < Transition dipole moment: 0 -> 16 7.362457e-03 -3.644459e-02 -6.125807e-01 6.137080e-01 1.871350e-02 -9.263293e-02 -1.557025e+00 1.559890e+00 < Transition dipole moment: 0 -> 17 -4.991116e-03 -6.670049e-01 4.837969e-02 6.687757e-01 -1.268615e-02 -1.695358e+00 1.229689e-01 1.699859e+00 < Transition dipole moment: 0 -> 18 4.103739e-03 6.141083e-02 1.724333e-02 6.391763e-02 1.043067e-02 1.560908e-01 4.382818e-02 1.624624e-01 < Transition dipole moment: 0 -> 19 -2.276612e-03 -2.429034e-02 -2.674120e-02 3.619801e-02 -5.786572e-03 -6.173990e-02 -6.796938e-02 9.200617e-02 < Transition dipole moment: 0 -> 20 -1.271020e-02 1.714671e-02 -1.330947e-02 2.515354e-02 -3.230611e-02 4.358259e-02 -3.382931e-02 6.393394e-02 < Transition dipole moment: 0 -> 21 4.026847e-01 6.132435e-02 1.867527e-02 4.077553e-01 1.023523e+00 1.558710e-01 4.746782e-02 1.036411e+00 < Transition dipole moment: 0 -> 22 -8.587397e-03 -2.055756e-03 -4.242411e-03 9.796304e-03 -2.182699e-02 -5.225212e-03 -1.078313e-02 2.489973e-02 < Transition dipole moment: 0 -> 23 1.364593e-02 -1.117505e-03 2.461587e-04 1.369383e-02 3.468451e-02 -2.840416e-03 6.256732e-04 3.480625e-02 < Transition dipole moment: 0 -> 24 -2.450735e-03 5.294219e-03 1.693167e-02 1.790855e-02 -6.229149e-03 1.345657e-02 4.303601e-02 4.551900e-02 < Transition dipole moment: 0 -> 25 -1.092205e-03 1.534735e-02 -3.836906e-02 4.133907e-02 -2.776108e-03 3.900908e-02 -9.752444e-02 1.050735e-01 < Transition dipole moment: 0 -> 26 -1.979493e-03 4.305284e-04 2.337641e-03 3.093269e-03 -5.031370e-03 1.094294e-03 5.941691e-03 7.862306e-03 < Transition dipole moment: 0 -> 27 3.162035e-03 4.615029e-02 -1.393357e-01 1.468138e-01 8.037093e-03 1.173024e-01 -3.541562e-01 3.731636e-01 < Transition dipole moment: 0 -> 28 -1.920761e-02 8.817437e-02 7.449816e-01 7.504274e-01 -4.882089e-02 2.241169e-01 1.893555e+00 1.907397e+00 < Transition dipole moment: 0 -> 29 -9.461797e-02 6.251761e-01 -8.042798e-02 6.373903e-01 -2.404950e-01 1.589039e+00 -2.044276e-01 1.620085e+00 < Transition dipole moment: 0 -> 30 1.239718e-01 3.135916e-01 1.554718e-02 3.375654e-01 3.151050e-01 7.970704e-01 3.951699e-02 8.580058e-01 < Transition dipole moment: 0 -> 31 4.191827e-02 1.214513e-01 6.349772e-02 1.433161e-01 1.065456e-01 3.086984e-01 1.613951e-01 3.642733e-01 < Transition dipole moment: 0 -> 32 1.068397e-02 -2.835452e-03 1.962782e-02 2.252639e-02 2.715594e-02 -7.207002e-03 4.988895e-02 5.725638e-02 < Transition dipole moment: 0 -> 33 -5.020197e-03 -4.479592e-02 1.036823e-01 1.130570e-01 -1.276007e-02 -1.138599e-01 2.635342e-01 2.873624e-01 < Transition dipole moment: 0 -> 34 3.289110e-02 3.173657e-01 -1.379193e-01 3.475983e-01 8.360085e-02 8.066634e-01 -3.505559e-01 8.835069e-01 < Transition dipole moment: 0 -> 35 -1.469095e-02 -1.457852e-01 -2.673199e-01 3.048427e-01 -3.734068e-02 -3.705491e-01 -6.794595e-01 7.748331e-01 < Transition dipole moment: 0 -> 36 3.928085e-02 4.790355e-04 1.026374e-03 3.929718e-02 9.984198e-02 1.217587e-03 2.608784e-03 9.988348e-02 < Transition dipole moment: 0 -> 37 2.733550e-02 4.382627e-04 5.763314e-03 2.793989e-02 6.947994e-02 1.113953e-03 1.464889e-02 7.101614e-02 < Transition dipole moment: 0 -> 38 5.631765e-02 1.280005e-03 6.608271e-04 5.633607e-02 1.431452e-01 3.253448e-03 1.679655e-03 1.431920e-01 < Transition dipole moment: 0 -> 39 1.083355e+00 -2.028001e-02 -2.589675e-03 1.083548e+00 2.753614e+00 -5.154664e-02 -6.582300e-03 2.754104e+00 < Transition dipole moment: 0 -> 40 2.776782e-02 3.667629e-04 7.721711e-03 2.882379e-02 7.057877e-02 9.322185e-04 1.962664e-02 7.326279e-02 < Transition dipole moment: 0 -> 41 1.648520e-03 4.651278e-03 2.593511e-03 5.574792e-03 4.190121e-03 1.182237e-02 6.592048e-03 1.416971e-02 < Transition dipole moment: 0 -> 42 7.976141e-02 -5.749463e-03 3.201824e-04 7.996900e-02 2.027333e-01 -1.461368e-02 8.138226e-04 2.032610e-01 < Transition dipole moment: 0 -> 43 1.040425e+00 -1.203624e-02 2.950405e-03 1.040499e+00 2.644497e+00 -3.059307e-02 7.499182e-03 2.644684e+00 < Transition dipole moment: 0 -> 44 -3.726261e-02 -1.803870e-02 -2.384660e-01 2.420329e-01 -9.471213e-02 -4.584980e-02 -6.061203e-01 6.151865e-01 < Transition dipole moment: 0 -> 45 -1.538158e-01 -2.241877e-01 1.364402e-02 2.722235e-01 -3.909609e-01 -5.698285e-01 3.467964e-02 6.919231e-01 < Transition dipole moment: 0 -> 46 3.788858e-02 4.095288e-03 4.119091e-03 3.833122e-02 9.630317e-02 1.040919e-02 1.046969e-02 9.742826e-02 < Transition dipole moment: 0 -> 47 -7.926533e-01 3.545097e-02 4.876077e-03 7.934607e-01 -2.014724e+00 9.010741e-02 1.239375e-02 2.016776e+00 < Transition dipole moment: 0 -> 48 2.633402e-03 -4.417689e-03 -6.925360e-03 8.626204e-03 6.693442e-03 -1.122865e-02 -1.760251e-02 2.192563e-02 < Transition dipole moment: 0 -> 49 -7.760206e-04 4.991623e-03 -3.460662e-03 6.123291e-03 -1.972448e-03 1.268744e-02 -8.796128e-03 1.556386e-02 > Transition dipole moment: 0 -> 1 -1.434760e-03 2.074512e-05 -2.857547e-06 1.434913e-03 -3.646796e-03 5.272885e-05 -7.263161e-06 3.647185e-03 > Transition dipole moment: 0 -> 2 -3.491835e-02 4.589683e-04 -3.369642e-04 3.492300e-02 -8.875362e-02 1.166581e-03 -8.564778e-04 8.876542e-02 > Transition dipole moment: 0 -> 3 -1.036646e-02 -7.573680e-05 -4.000264e-03 1.111176e-02 -2.634891e-02 -1.925038e-04 -1.016766e-02 2.824329e-02 > Transition dipole moment: 0 -> 4 -1.144037e+00 1.686865e-02 -6.518324e-03 1.144180e+00 -2.907853e+00 4.287585e-02 -1.656793e-02 2.908217e+00 > Transition dipole moment: 0 -> 5 6.244202e-02 -8.299460e-02 -1.450055e-01 1.783640e-01 1.587118e-01 -2.109513e-01 -3.685674e-01 4.533561e-01 > Transition dipole moment: 0 -> 6 6.062169e-02 -1.506783e-01 7.338621e-02 1.782259e-01 1.540850e-01 -3.829861e-01 1.865292e-01 4.530052e-01 > Transition dipole moment: 0 -> 7 -2.996600e-02 6.611336e-04 -1.564867e-03 3.001412e-02 -7.616600e-02 1.680434e-03 -3.977497e-03 7.628830e-02 > Transition dipole moment: 0 -> 8 -1.281913e-01 4.663863e-04 6.906454e-04 1.281940e-01 -3.258299e-01 1.185436e-03 1.755446e-03 3.258368e-01 > Transition dipole moment: 0 -> 9 5.915053e-02 -6.745826e-05 -9.183074e-04 5.915770e-02 1.503457e-01 -1.714618e-04 -2.334105e-03 1.503639e-01 > Transition dipole moment: 0 -> 10 1.360959e-03 -1.546131e-03 -7.887760e-03 8.152269e-03 3.459215e-03 -3.929875e-03 -2.004869e-02 2.072100e-02 > Transition dipole moment: 0 -> 11 5.803977e-03 -6.345328e-03 2.166132e-03 8.868002e-03 1.475224e-02 -1.612822e-02 5.505760e-03 2.254022e-02 > Transition dipole moment: 0 -> 12 -1.240421e-03 -2.391655e-03 -3.979024e-02 3.988135e-02 -3.152835e-03 -6.078983e-03 -1.011367e-01 1.013683e-01 > Transition dipole moment: 0 -> 13 1.558819e-01 6.447743e-01 -2.846679e-02 6.639604e-01 3.962123e-01 1.638853e+00 -7.235538e-02 1.687619e+00 > Transition dipole moment: 0 -> 14 2.778046e-03 4.527016e-02 -7.513252e-03 4.597340e-02 7.061090e-03 1.150653e-01 -1.909679e-02 1.168528e-01 > Transition dipole moment: 0 -> 15 -9.368777e-03 1.050079e-01 -1.570821e-03 1.054367e-01 -2.381306e-02 2.669034e-01 -3.992630e-03 2.679934e-01 > Transition dipole moment: 0 -> 16 2.789484e-02 -1.900599e-02 6.285482e-02 7.134478e-02 7.090163e-02 -4.830843e-02 1.597610e-01 1.813404e-01 > Transition dipole moment: 0 -> 17 -4.287315e-02 1.887513e-02 1.448398e-01 1.522266e-01 -1.089727e-01 4.797580e-02 3.681461e-01 3.869215e-01 > Transition dipole moment: 0 -> 18 3.448053e-02 -2.825017e-02 1.858524e-02 4.829483e-02 8.764079e-02 -7.180478e-02 4.723898e-02 1.227532e-01 > Transition dipole moment: 0 -> 19 2.670686e-02 -4.377371e-02 2.027159e-01 2.091008e-01 6.788207e-02 -1.112617e-01 5.152526e-01 5.314813e-01 > Transition dipole moment: 0 -> 20 -4.266343e-02 4.190128e-02 5.681345e-02 8.248426e-02 -1.084397e-01 1.065025e-01 1.444054e-01 2.096541e-01 > Transition dipole moment: 0 -> 21 -2.075331e-01 2.828537e-01 2.160072e-02 3.514866e-01 -5.274966e-01 7.189426e-01 5.490357e-02 8.933900e-01 > Transition dipole moment: 0 -> 22 4.096769e-01 -7.226969e-02 -6.799122e-03 4.160580e-01 1.041295e+00 -1.836913e-01 -1.728165e-02 1.057514e+00 > Transition dipole moment: 0 -> 23 -1.033668e-02 4.239829e-04 1.448995e-01 1.452684e-01 -2.627322e-02 1.077657e-03 3.682980e-01 3.692355e-01 > Transition dipole moment: 0 -> 24 1.528816e-02 -1.150364e-03 -2.017847e-02 2.534209e-02 3.885862e-02 -2.923935e-03 -5.128857e-02 6.441319e-02 > Transition dipole moment: 0 -> 25 4.734426e-02 -7.457267e-02 -6.868157e-03 8.859872e-02 1.203371e-01 -1.895449e-01 -1.745712e-02 2.251955e-01 > Transition dipole moment: 0 -> 26 2.392053e-01 -1.052448e-01 -7.876461e-03 2.614530e-01 6.079994e-01 -2.675055e-01 -2.001997e-02 6.645475e-01 > Transition dipole moment: 0 -> 27 7.117458e-02 1.731963e-02 1.293214e-03 7.326297e-02 1.809078e-01 4.402212e-02 3.287023e-03 1.862159e-01 > Transition dipole moment: 0 -> 28 3.589551e-03 -3.059611e-03 -8.648548e-02 8.661400e-02 9.123730e-03 -7.776757e-03 -2.198242e-01 2.201509e-01 > Transition dipole moment: 0 -> 29 -2.012712e-02 -3.482612e-03 -7.537428e-03 2.177251e-02 -5.115805e-02 -8.851918e-03 -1.915823e-02 5.534022e-02 > Transition dipole moment: 0 -> 30 1.226177e-02 -4.325033e-04 -1.795257e-02 2.174472e-02 3.116631e-02 -1.099314e-03 -4.563090e-02 5.526958e-02 > Transition dipole moment: 0 -> 31 3.056273e-01 -6.275806e-03 4.894160e-03 3.057309e-01 7.768272e-01 -1.595151e-02 1.243972e-02 7.770906e-01 > Transition dipole moment: 0 -> 32 -6.219713e-03 -1.566163e-04 8.418625e-02 8.441584e-02 -1.580894e-02 -3.980789e-04 2.139802e-01 2.145637e-01 > Transition dipole moment: 0 -> 33 8.994757e-02 -6.835414e-02 -1.533454e-03 1.129832e-01 2.286240e-01 -1.737389e-01 -3.897651e-03 2.871747e-01 > Transition dipole moment: 0 -> 34 -2.062805e-04 4.676282e-03 -1.212964e-01 1.213867e-01 -5.243128e-04 1.188593e-02 -3.083048e-01 3.085343e-01 > Transition dipole moment: 0 -> 35 1.884916e-02 3.598439e-02 2.179520e-02 4.609987e-02 4.790980e-02 9.146321e-02 5.539788e-02 1.171742e-01 > Transition dipole moment: 0 -> 36 -6.710924e-02 -2.829079e-02 4.698286e-03 7.298008e-02 -1.705747e-01 -7.190804e-02 1.194185e-02 1.854969e-01 > Transition dipole moment: 0 -> 37 1.800652e-02 6.875444e-03 1.395243e-02 2.379447e-02 4.576801e-02 1.747564e-02 3.546356e-02 6.047952e-02 > Transition dipole moment: 0 -> 38 6.351757e-03 -3.298144e-03 5.397384e-04 7.177318e-03 1.614456e-02 -8.383047e-03 1.371878e-03 1.824293e-02 > Transition dipole moment: 0 -> 39 -2.968410e-02 1.946824e-02 4.686506e-04 3.550180e-02 -7.544948e-02 4.948334e-02 1.191191e-03 9.023660e-02 > Transition dipole moment: 0 -> 40 -6.361747e-01 -5.306069e-02 6.387693e-03 6.384156e-01 -1.616995e+00 -1.348668e-01 1.623590e-02 1.622691e+00 > Transition dipole moment: 0 -> 41 1.880960e-02 6.146231e-04 -1.945011e-01 1.954095e-01 4.780923e-02 1.562217e-03 -4.943727e-01 4.966815e-01 > Transition dipole moment: 0 -> 42 -2.847310e-01 2.819228e-01 7.906578e-04 4.006905e-01 -7.237142e-01 7.165764e-01 2.009652e-03 1.018454e+00 > Transition dipole moment: 0 -> 43 4.130034e-01 -1.415662e-02 -4.129155e-03 4.132666e-01 1.049750e+00 -3.598254e-02 -1.049527e-02 1.050419e+00 > Transition dipole moment: 0 -> 44 -3.806723e-03 2.416992e-02 1.510830e-01 1.530515e-01 -9.675726e-03 6.143381e-02 3.840148e-01 3.890181e-01 > Transition dipole moment: 0 -> 45 -1.128293e-02 1.525226e-01 -3.510370e-02 1.569163e-01 -2.867835e-02 3.876740e-01 -8.922473e-02 3.988416e-01 > Transition dipole moment: 0 -> 46 1.355909e-02 1.529273e-02 5.061082e-01 5.065207e-01 3.446377e-02 3.887026e-02 1.286399e+00 1.287447e+00 > Transition dipole moment: 0 -> 47 -4.223570e-01 -4.556729e-02 2.287403e-03 4.248141e-01 -1.073525e+00 -1.158205e-01 5.813999e-03 1.079770e+00 > Transition dipole moment: 0 -> 48 1.195328e-02 5.850029e-04 -1.462324e-01 1.467213e-01 3.038222e-02 1.486929e-03 -3.716858e-01 3.729284e-01 > Transition dipole moment: 0 -> 49 -1.436421e-01 2.068797e-01 -1.454738e-03 2.518619e-01 -3.651019e-01 5.258359e-01 -3.697576e-03 6.401691e-01 < Core kinetic: 4.078703e-05 1.109880e-03 < Core repulsion: 2.185430e+01 5.946906e+02 > Core kinetic: 5.138455e-02 1.398256e+00 > Core repulsion: 2.178028e+01 5.926764e+02 < (inc. core rep.): -1.185675e+01 -3.226411e+02 < Total: -1.185671e+01 -3.226400e+02 < Error: -1.885110e-07 -5.129687e-06 > (inc. core rep.): 4.001241e+00 1.088802e+02 > Total: 4.052626e+00 1.102784e+02 > Error: 3.836301e-02 1.043919e+00 < Atom coordinates: 0 C 1.176787e-04 3.773446e-02 -1.146954e-05 6.227290e-05 1.996822e-02 -6.069419e-06 < Atom coordinates: 1 C 2.822745e+00 -2.831103e-02 3.779761e-03 1.493732e+00 -1.498155e-02 2.000163e-03 < Atom coordinates: 2 H -6.617720e-01 1.967790e+00 1.882153e-03 -3.501946e-01 1.041310e+00 9.959925e-04 < Atom coordinates: 3 H -6.957649e-01 -9.834569e-01 -1.738328e+00 -3.681829e-01 -5.204230e-01 -9.198835e-01 < Atom coordinates: 4 H -6.994238e-01 -9.841134e-01 1.703694e+00 -3.701191e-01 -5.207704e-01 9.015561e-01 < Atom coordinates: 5 H 3.499859e+00 9.826353e-01 -1.702087e+00 1.852045e+00 5.199882e-01 -9.007055e-01 < Atom coordinates: 6 H 3.458500e+00 9.901936e-01 1.719663e+00 1.830159e+00 5.239879e-01 9.100064e-01 < Atom coordinates: 7 H 3.515191e+00 -1.965757e+00 1.798942e-06 1.860159e+00 -1.040234e+00 9.519593e-07 > Atom coordinates: 0 C -1.117610e-04 3.788192e-02 -4.209661e-06 -5.914136e-05 2.004625e-02 -2.227657e-06 > Atom coordinates: 1 C 2.823562e+00 -2.838105e-02 3.779081e-03 1.494164e+00 -1.501861e-02 1.999803e-03 > Atom coordinates: 2 H -6.700427e-01 1.978077e+00 1.837521e-03 -3.545713e-01 1.046753e+00 9.723740e-04 > Atom coordinates: 3 H -7.044915e-01 -9.892403e-01 -1.746854e+00 -3.728008e-01 -5.234834e-01 -9.243951e-01 > Atom coordinates: 4 H -7.082328e-01 -9.900091e-01 1.712095e+00 -3.747807e-01 -5.238902e-01 9.060015e-01 > Atom coordinates: 5 H 3.506189e+00 9.910419e-01 -1.716078e+00 1.855395e+00 5.244368e-01 -9.081094e-01 > Atom coordinates: 6 H 3.464519e+00 9.986510e-01 1.733757e+00 1.833345e+00 5.284633e-01 9.174645e-01 > Atom coordinates: 7 H 3.521644e+00 -1.982151e+00 -9.336446e-06 1.863574e+00 -1.048909e+00 -4.940634e-06 < Center of Mass: 1.409688e+00 4.008518e-03 9.965599e-04 7.459748e-01 2.121216e-03 5.273568e-04 > Center of Mass: 1.409688e+00 4.008507e-03 9.965589e-04 7.459748e-01 2.121210e-03 5.273563e-04 < Atom momenta: 0 C 5.979771e-03 -3.049033e-03 -5.825219e-04 4.982566e-01 -2.540566e-01 -4.853787e-02 < Atom momenta: 1 C -6.517215e-03 1.770033e-03 1.566562e-05 -5.430384e-01 1.474857e-01 1.305318e-03 < Atom momenta: 2 H -1.566901e-03 1.686439e-03 -3.220051e-05 -1.305599e-01 1.405204e-01 -2.683065e-03 < Atom momenta: 3 H -6.681397e-04 6.205445e-04 9.380292e-04 -5.567187e-02 5.170605e-02 7.816005e-02 < Atom momenta: 4 H -9.597799e-04 2.388504e-04 -3.535689e-04 -7.997240e-02 1.990190e-02 -2.946066e-02 < Atom momenta: 5 H 1.171455e-03 -9.528353e-05 -4.373664e-05 9.760999e-02 -7.939375e-03 -3.644298e-03 < Atom momenta: 6 H 1.281943e-03 -9.801870e-05 5.065449e-05 1.068162e-01 -8.167279e-03 4.220719e-03 < Atom momenta: 7 H 1.278865e-03 -1.073532e-03 7.678595e-06 1.065598e-01 -8.945067e-02 6.398089e-04 > Atom momenta: 0 C -5.586908e-03 4.457925e-03 -2.085955e-04 -4.655218e-01 3.714507e-01 -1.738095e-02 > Atom momenta: 1 C 3.496967e-02 -1.793085e-03 -1.884062e-05 2.913802e+00 -1.494064e-01 -1.569870e-03 > Atom momenta: 2 H -3.678109e-02 4.537864e-02 -2.215049e-04 -3.064736e+00 3.781115e+00 -1.845661e-02 > Atom momenta: 3 H -3.783223e-02 -2.396619e-02 -3.529466e-02 -3.152321e+00 -1.996951e+00 -2.940881e+00 > Atom momenta: 4 H -3.847302e-02 -2.482047e-02 3.534037e-02 -3.205714e+00 -2.068133e+00 2.944690e+00 > Atom momenta: 5 H 2.809640e-02 3.567593e-02 -5.957778e-02 2.341095e+00 2.972650e+00 -4.964240e+00 > Atom momenta: 6 H 2.688380e-02 3.589014e-02 6.002131e-02 2.240058e+00 2.990499e+00 5.001197e+00 > Atom momenta: 7 H 2.872338e-02 -7.082289e-02 -4.030166e-05 2.393338e+00 -5.901225e+00 -3.358083e-03 --------------------------------------------------- ---------- Test of PM3/CIS-singlet-force -------- ---------- With Davidson for the CIS -------- --------------------------------------------------- >>> C2H6 <<< MPI processes: 1 MKL_NUM_THREADS:1 OMP_NUM_THREADS:1 command: ../src/molds < c2h6_pm3_davidsonCIS_singlet_force.in > temp.dat command: diff c2h6_pm3_davidsonCIS_singlet_force.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < Energy of MO: 0 occ -1.267346e+00 -3.448652e+01 < Energy of MO: 1 occ -8.274441e-01 -2.251608e+01 < Energy of MO: 2 occ -5.676823e-01 -1.544755e+01 < Energy of MO: 3 occ -5.623206e-01 -1.530165e+01 < Energy of MO: 4 occ -4.990213e-01 -1.357917e+01 < Energy of MO: 5 occ -4.428108e-01 -1.204959e+01 < Energy of MO: 6 occ -4.364713e-01 -1.187708e+01 < Energy of MO: 7 unocc 1.458240e-01 3.968104e+00 < Energy of MO: 8 unocc 1.466731e-01 3.991211e+00 < Energy of MO: 9 unocc 1.509548e-01 4.107723e+00 < Energy of MO: 10 unocc 1.540652e-01 4.192360e+00 < Energy of MO: 11 unocc 1.736394e-01 4.725006e+00 < Energy of MO: 12 unocc 1.783150e-01 4.852237e+00 < Energy of MO: 13 unocc 1.840269e-01 5.007667e+00 > Energy of MO: 0 occ -3.510045e+00 -9.551394e+01 > Energy of MO: 1 occ -3.065410e+00 -8.341473e+01 > Energy of MO: 2 occ -2.785450e+00 -7.579655e+01 > Energy of MO: 3 occ -2.783610e+00 -7.574649e+01 > Energy of MO: 4 occ -2.689211e+00 -7.317775e+01 > Energy of MO: 5 occ -2.630753e+00 -7.158701e+01 > Energy of MO: 6 occ -2.562924e+00 -6.974127e+01 > Energy of MO: 7 unocc -2.502274e+00 -6.809087e+01 > Energy of MO: 8 unocc -2.483355e+00 -6.757607e+01 > Energy of MO: 9 unocc -2.481353e+00 -6.752159e+01 > Energy of MO: 10 unocc -2.419834e+00 -6.584756e+01 > Energy of MO: 11 unocc -2.080647e+00 -5.661773e+01 > Energy of MO: 12 unocc -2.024323e+00 -5.508507e+01 > Energy of MO: 13 unocc -2.005299e+00 -5.456740e+01 < Electronic energy(SCF): -1.212596e+01 -3.299667e+02 > Electronic energy(SCF): 4.144028e+00 1.127656e+02 < Total Dipole moment(SCF): -1.756247e-02 -3.270272e-02 -1.363573e-02 3.954543e-02 -4.463936e-02 -8.312204e-02 -3.465858e-02 1.005145e-01 > Total Dipole moment(SCF): 6.569508e+00 -1.642166e-01 -1.821230e-02 6.571585e+00 1.669803e+01 -4.173971e-01 -4.629105e-02 1.670331e+01 < Electronic Dipole moment(SCF): 1.012444e-02 -2.136713e-02 5.086683e-04 2.364989e-02 2.573377e-02 -5.430985e-02 1.292906e-03 6.011205e-02 > Electronic Dipole moment(SCF): 6.597195e+00 -1.528810e-01 -4.067894e-03 6.598967e+00 1.676840e+01 -3.885849e-01 -1.033956e-02 1.677291e+01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.174044e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.159704e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 4.160154e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 3.677095e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 3.744781e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 3.752872e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 3.744436e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 4.258139e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -6.642274e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.524534e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 > Dimension of the expansion vectors reaches to the dimension of the CIS-matrix. > Hence, we go to the Direct-CIS. > ====== DONE: Davidson-CIS ===== < Davidson for PM3-CIS met convergence criterion(^^b > ====== START: Direct-CIS ===== < ====== DONE: Davidson-CIS ===== > ====== DONE: Direct-CIS ===== < Excitation energies: 1 2.692493e-01 7.326706e+00 6.090878e-01 (6 -> 8) < Excitation energies: 2 2.853618e-01 7.765152e+00 -8.573696e-01 (6 -> 7) < Excitation energies: 3 2.895809e-01 7.879962e+00 -7.894735e-01 (5 -> 7) < Excitation energies: 4 2.934327e-01 7.984775e+00 -7.664219e-01 (6 -> 10) > Excitation energies: 1 -5.303959e-02 -1.443292e+00 1.214425e-03 (6 -> 7) > Excitation energies: 2 -3.826123e-02 -1.041149e+00 2.816008e-02 (6 -> 7) > Excitation energies: 3 -1.758898e-02 -4.786244e-01 1.979767e-02 (6 -> 8) > Excitation energies: 4 2.750948e-02 7.485770e-01 9.723150e-01 (6 -> 7) < Total dipole moment: 0 -1.756247e-02 -3.270272e-02 -1.363573e-02 3.954543e-02 -4.463936e-02 -8.312204e-02 -3.465858e-02 1.005145e-01 < Total dipole moment: 1 -2.481911e-02 -8.193953e-02 -1.653058e-02 8.719710e-02 -6.308389e-02 -2.082695e-01 -4.201655e-02 2.216330e-01 < Total dipole moment: 2 -3.897313e-02 -3.848382e-02 -3.566963e-02 6.536231e-02 -9.905983e-02 -9.781612e-02 -9.066318e-02 1.661344e-01 < Total dipole moment: 3 -9.143994e-02 -5.150514e-02 -4.032905e-02 1.124299e-01 -2.324172e-01 -1.309130e-01 -1.025062e-01 2.857683e-01 < Total dipole moment: 4 1.043005e-01 8.521570e-02 2.357815e-02 1.367342e-01 2.651054e-01 2.165968e-01 5.992969e-02 3.475437e-01 > Total dipole moment: 0 6.569508e+00 -1.642166e-01 -1.821230e-02 6.571585e+00 1.669803e+01 -4.173971e-01 -4.629105e-02 1.670331e+01 > Total dipole moment: 1 6.569509e+00 -1.642166e-01 -1.821229e-02 6.571587e+00 1.669803e+01 -4.173971e-01 -4.629102e-02 1.670331e+01 > Total dipole moment: 2 6.570293e+00 -1.642197e-01 -1.820739e-02 6.572370e+00 1.670002e+01 -4.174050e-01 -4.627859e-02 1.670530e+01 > Total dipole moment: 3 6.570034e+00 -1.642295e-01 -1.821570e-02 6.572111e+00 1.669936e+01 -4.174297e-01 -4.629970e-02 1.670464e+01 > Total dipole moment: 4 7.501746e+00 -1.678247e-01 -1.234017e-02 7.503633e+00 1.906754e+01 -4.265680e-01 -3.136559e-02 1.907234e+01 < Electronic dipole moment: 0 1.012444e-02 -2.136713e-02 5.086683e-04 2.364989e-02 2.573377e-02 -5.430985e-02 1.292906e-03 6.011205e-02 < Electronic dipole moment: 1 2.867807e-03 -7.060394e-02 -2.386179e-03 7.070244e-02 7.289239e-03 -1.794574e-01 -6.065063e-03 1.797077e-01 < Electronic dipole moment: 2 -1.128621e-02 -2.714823e-02 -2.152523e-02 3.643817e-02 -2.868670e-02 -6.900394e-02 -5.471169e-02 9.261662e-02 < Electronic dipole moment: 3 -6.375303e-02 -4.016955e-02 -2.618465e-02 7.977266e-02 -1.620441e-01 -1.021008e-01 -6.655475e-02 2.027619e-01 < Electronic dipole moment: 4 1.319874e-01 9.655129e-02 3.772255e-02 1.678267e-01 3.354786e-01 2.454089e-01 9.588117e-02 4.265731e-01 > Electronic dipole moment: 0 6.597195e+00 -1.528810e-01 -4.067894e-03 6.598967e+00 1.676840e+01 -3.885849e-01 -1.033956e-02 1.677291e+01 > Electronic dipole moment: 1 6.597196e+00 -1.528811e-01 -4.067885e-03 6.598969e+00 1.676840e+01 -3.885850e-01 -1.033953e-02 1.677291e+01 > Electronic dipole moment: 2 6.597980e+00 -1.528841e-01 -4.062993e-03 6.599752e+00 1.677040e+01 -3.885928e-01 -1.032710e-02 1.677490e+01 > Electronic dipole moment: 3 6.597721e+00 -1.528939e-01 -4.071300e-03 6.599493e+00 1.676974e+01 -3.886176e-01 -1.034821e-02 1.677424e+01 > Electronic dipole moment: 4 7.529433e+00 -1.564891e-01 1.804232e-03 7.531059e+00 1.913791e+01 -3.977558e-01 4.585901e-03 1.914205e+01 < Transition dipole moment: 0 -> 1 1.118444e-01 1.561784e-01 2.573410e-02 1.938121e-01 2.842803e-01 3.969660e-01 6.540957e-02 4.926212e-01 < Transition dipole moment: 0 -> 2 -3.500864e-02 -6.457830e-02 -1.359872e+00 1.361854e+00 -8.898311e-02 -1.641417e-01 -3.456449e+00 3.461489e+00 < Transition dipole moment: 0 -> 3 1.620835e-01 1.345262e+00 -7.365429e-02 1.356992e+00 4.119753e-01 3.419316e+00 -1.872106e-01 3.449129e+00 < Transition dipole moment: 0 -> 4 1.749100e-03 9.050793e-02 1.317183e-01 1.598263e-01 4.445770e-03 2.300483e-01 3.347945e-01 4.062380e-01 > Transition dipole moment: 0 -> 1 -1.439809e-03 1.999898e-05 -3.105492e-06 1.439951e-03 -3.659630e-03 5.083233e-05 -7.893375e-06 3.659991e-03 > Transition dipole moment: 0 -> 2 -3.333316e-02 4.193204e-04 -3.371033e-04 3.333750e-02 -8.472446e-02 1.065806e-03 -8.568314e-04 8.473550e-02 > Transition dipole moment: 0 -> 3 -1.078189e-02 -7.811557e-05 -3.193556e-03 1.124517e-02 -2.740482e-02 -1.985500e-04 -8.117212e-03 2.858239e-02 > Transition dipole moment: 0 -> 4 -1.152947e+00 1.628560e-02 -6.981784e-03 1.153083e+00 -2.930500e+00 4.139388e-02 -1.774593e-02 2.930846e+00 < (inc. core rep.): -1.185671e+01 -3.226400e+02 < Total: -1.185671e+01 -3.226400e+02 > (inc. core rep.): 4.090989e+00 1.113224e+02 > Total: 4.090989e+00 1.113224e+02 < Energy of MO: 0 occ -1.267345e+00 -3.448648e+01 < Energy of MO: 1 occ -8.274435e-01 -2.251606e+01 < Energy of MO: 2 occ -5.676809e-01 -1.544751e+01 < Energy of MO: 3 occ -5.623204e-01 -1.530164e+01 < Energy of MO: 4 occ -4.990232e-01 -1.357922e+01 < Energy of MO: 5 occ -4.428092e-01 -1.204955e+01 < Energy of MO: 6 occ -4.364708e-01 -1.187707e+01 < Energy of MO: 7 unocc 1.458237e-01 3.968097e+00 < Energy of MO: 8 unocc 1.466727e-01 3.991199e+00 < Energy of MO: 9 unocc 1.509535e-01 4.107686e+00 < Energy of MO: 10 unocc 1.540650e-01 4.192356e+00 < Energy of MO: 11 unocc 1.736402e-01 4.725029e+00 < Energy of MO: 12 unocc 1.783152e-01 4.852242e+00 < Energy of MO: 13 unocc 1.840257e-01 5.007633e+00 > Energy of MO: 0 occ -3.509450e+00 -9.549775e+01 > Energy of MO: 1 occ -3.064964e+00 -8.340258e+01 > Energy of MO: 2 occ -2.785042e+00 -7.578547e+01 > Energy of MO: 3 occ -2.783203e+00 -7.573542e+01 > Energy of MO: 4 occ -2.688795e+00 -7.316641e+01 > Energy of MO: 5 occ -2.630331e+00 -7.157551e+01 > Energy of MO: 6 occ -2.562529e+00 -6.973052e+01 > Energy of MO: 7 unocc -2.501910e+00 -6.808099e+01 > Energy of MO: 8 unocc -2.482945e+00 -6.756492e+01 > Energy of MO: 9 unocc -2.480944e+00 -6.751046e+01 > Energy of MO: 10 unocc -2.419395e+00 -6.583560e+01 > Energy of MO: 11 unocc -2.080176e+00 -5.660492e+01 > Energy of MO: 12 unocc -2.023853e+00 -5.507229e+01 > Energy of MO: 13 unocc -2.004817e+00 -5.455429e+01 < Electronic energy(SCF): -1.212596e+01 -3.299668e+02 > Electronic energy(SCF): 4.140428e+00 1.126677e+02 < Core repulsion energy: 2.185487e+01 5.947059e+02 > Core repulsion energy: 2.185189e+01 5.946248e+02 < Total Dipole moment(SCF): -1.755280e-02 -3.269217e-02 -1.363068e-02 3.953067e-02 -4.461477e-02 -8.309522e-02 -3.464575e-02 1.004770e-01 > Total Dipole moment(SCF): 6.571679e+00 -1.642990e-01 -1.820391e-02 6.573758e+00 1.670355e+01 -4.176066e-01 -4.626973e-02 1.670883e+01 < Electronic Dipole moment(SCF): 1.013076e-02 -2.136458e-02 5.101794e-04 2.365032e-02 2.574983e-02 -5.430335e-02 1.296747e-03 6.011314e-02 > Electronic Dipole moment(SCF): 6.599549e+00 -1.529470e-01 -4.060994e-03 6.601322e+00 1.677438e+01 -3.887525e-01 -1.032202e-02 1.677889e+01 < Core Dipole moment: -2.768356e-02 -1.132759e-02 -1.414086e-02 3.308561e-02 -7.036460e-02 -2.879186e-02 -3.594249e-02 8.409525e-02 > Core Dipole moment: -2.786938e-02 -1.135208e-02 -1.414292e-02 3.325047e-02 -7.083690e-02 -2.885412e-02 -3.594771e-02 8.451429e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.174067e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.159680e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 4.160278e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 3.677093e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 3.744814e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 3.752806e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 3.744385e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 4.258093e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -6.652898e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.524904e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 > Dimension of the expansion vectors reaches to the dimension of the CIS-matrix. > Hence, we go to the Direct-CIS. > ====== DONE: Davidson-CIS ===== < Davidson for PM3-CIS met convergence criterion(^^b > ====== START: Direct-CIS ===== < ====== DONE: Davidson-CIS ===== > ====== DONE: Direct-CIS ===== < Excitation energies: 1 2.692487e-01 7.326689e+00 6.091372e-01 (6 -> 8) < Excitation energies: 2 2.853613e-01 7.765139e+00 -8.574046e-01 (6 -> 7) < Excitation energies: 3 2.895797e-01 7.879927e+00 -7.895937e-01 (5 -> 7) < Excitation energies: 4 2.934328e-01 7.984775e+00 -7.664853e-01 (6 -> 10) > Excitation energies: 1 -5.302059e-02 -1.442775e+00 1.215672e-03 (6 -> 7) > Excitation energies: 2 -3.820453e-02 -1.039607e+00 2.822689e-02 (6 -> 7) > Excitation energies: 3 -1.763534e-02 -4.798860e-01 2.004123e-02 (6 -> 8) > Excitation energies: 4 2.747662e-02 7.476828e-01 9.723402e-01 (6 -> 7) < Total dipole moment: 0 -1.755280e-02 -3.269217e-02 -1.363068e-02 3.953067e-02 -4.461477e-02 -8.309522e-02 -3.464575e-02 1.004770e-01 < Total dipole moment: 1 -2.481385e-02 -8.190974e-02 -1.653884e-02 8.716918e-02 -6.307054e-02 -2.081938e-01 -4.203756e-02 2.215620e-01 < Total dipole moment: 2 -3.891686e-02 -3.846568e-02 -3.562744e-02 6.529506e-02 -9.891682e-02 -9.777003e-02 -9.055593e-02 1.659635e-01 < Total dipole moment: 3 -9.139062e-02 -5.146858e-02 -4.029953e-02 1.123624e-01 -2.322918e-01 -1.308201e-01 -1.024312e-01 2.855968e-01 < Total dipole moment: 4 1.042771e-01 8.517004e-02 2.358373e-02 1.366888e-01 2.650459e-01 2.164807e-01 5.994387e-02 3.474284e-01 > Total dipole moment: 0 6.571679e+00 -1.642990e-01 -1.820391e-02 6.573758e+00 1.670355e+01 -4.176066e-01 -4.626973e-02 1.670883e+01 > Total dipole moment: 1 6.571681e+00 -1.642990e-01 -1.820390e-02 6.573760e+00 1.670355e+01 -4.176066e-01 -4.626971e-02 1.670883e+01 > Total dipole moment: 2 6.572469e+00 -1.643022e-01 -1.819898e-02 6.574548e+00 1.670555e+01 -4.176146e-01 -4.625721e-02 1.671084e+01 > Total dipole moment: 3 6.572216e+00 -1.643122e-01 -1.820741e-02 6.574295e+00 1.670491e+01 -4.176400e-01 -4.627863e-02 1.671019e+01 > Total dipole moment: 4 7.505072e+00 -1.679808e-01 -1.233031e-02 7.506961e+00 1.907599e+01 -4.269646e-01 -3.134052e-02 1.908080e+01 < Electronic dipole moment: 0 1.013076e-02 -2.136458e-02 5.101794e-04 2.365032e-02 2.574983e-02 -5.430335e-02 1.296747e-03 6.011314e-02 < Electronic dipole moment: 1 2.869705e-03 -7.058215e-02 -2.397983e-03 7.068116e-02 7.294064e-03 -1.794020e-01 -6.095066e-03 1.796536e-01 < Electronic dipole moment: 2 -1.123331e-02 -2.713810e-02 -2.148658e-02 3.639143e-02 -2.855222e-02 -6.897817e-02 -5.461344e-02 9.249781e-02 < Electronic dipole moment: 3 -6.370706e-02 -4.014099e-02 -2.615867e-02 7.971301e-02 -1.619272e-01 -1.020282e-01 -6.648872e-02 2.026103e-01 < Electronic dipole moment: 4 1.319606e-01 9.649763e-02 3.772459e-02 1.677753e-01 3.354105e-01 2.452726e-01 9.588636e-02 4.264423e-01 > Electronic dipole moment: 0 6.599549e+00 -1.529470e-01 -4.060994e-03 6.601322e+00 1.677438e+01 -3.887525e-01 -1.032202e-02 1.677889e+01 > Electronic dipole moment: 1 6.599550e+00 -1.529470e-01 -4.060985e-03 6.601324e+00 1.677439e+01 -3.887525e-01 -1.032200e-02 1.677889e+01 > Electronic dipole moment: 2 6.600339e+00 -1.529501e-01 -4.056068e-03 6.602112e+00 1.677639e+01 -3.887605e-01 -1.030950e-02 1.678090e+01 > Electronic dipole moment: 3 6.600085e+00 -1.529601e-01 -4.064495e-03 6.601859e+00 1.677575e+01 -3.887859e-01 -1.033092e-02 1.678026e+01 > Electronic dipole moment: 4 7.532941e+00 -1.566287e-01 1.812609e-03 7.534569e+00 1.914683e+01 -3.981105e-01 4.607194e-03 1.915097e+01 < Transition dipole moment: 0 -> 1 1.118800e-01 1.561396e-01 2.572400e-02 1.938000e-01 2.843708e-01 3.968674e-01 6.538389e-02 4.925906e-01 < Transition dipole moment: 0 -> 2 -3.499928e-02 -6.456249e-02 -1.359875e+00 1.361857e+00 -8.895931e-02 -1.641015e-01 -3.456458e+00 3.461495e+00 < Transition dipole moment: 0 -> 3 1.620470e-01 1.345283e+00 -7.363024e-02 1.357007e+00 4.118824e-01 3.419370e+00 -1.871494e-01 3.449169e+00 < Transition dipole moment: 0 -> 4 1.745890e-03 9.046620e-02 1.316832e-01 1.597737e-01 4.437610e-03 2.299422e-01 3.347053e-01 4.061043e-01 > Transition dipole moment: 0 -> 1 -1.440834e-03 2.005146e-05 -3.101888e-06 1.440977e-03 -3.662235e-03 5.096573e-05 -7.884213e-06 3.662598e-03 > Transition dipole moment: 0 -> 2 -3.340172e-02 4.210415e-04 -3.373226e-04 3.340608e-02 -8.489872e-02 1.070181e-03 -8.573886e-04 8.490980e-02 > Transition dipole moment: 0 -> 3 -1.076436e-02 -7.793970e-05 -3.228219e-03 1.123828e-02 -2.736028e-02 -1.981030e-04 -8.205317e-03 2.856486e-02 > Transition dipole moment: 0 -> 4 -1.152616e+00 1.631400e-02 -6.964453e-03 1.152752e+00 -2.929658e+00 4.146606e-02 -1.770188e-02 2.930005e+00 < Core kinetic: 1.637064e-06 4.454713e-05 < Core repulsion: 2.185487e+01 5.947059e+02 > Core kinetic: 2.073752e-03 5.643012e-02 > Core repulsion: 2.185189e+01 5.946248e+02 < (inc. core rep.): -1.185671e+01 -3.226401e+02 < Total: -1.185671e+01 -3.226400e+02 < Error: -1.769128e-07 -4.814080e-06 > (inc. core rep.): 4.087408e+00 1.112249e+02 > Total: 4.089481e+00 1.112813e+02 > Error: 1.507187e-03 4.101297e-02 < Atom coordinates: 0 C 4.709086e-06 3.779212e-02 -4.591713e-07 2.491941e-06 1.999873e-02 -2.429830e-07 < Atom coordinates: 1 C 2.822868e+00 -2.834450e-02 3.779465e-03 1.493797e+00 -1.499926e-02 2.000007e-03 < Atom coordinates: 2 H -6.614189e-01 1.967410e+00 1.889422e-03 -3.500078e-01 1.041108e+00 9.998393e-04 < Atom coordinates: 3 H -6.956145e-01 -9.835966e-01 -1.738539e+00 -3.681033e-01 -5.204969e-01 -9.199953e-01 < Atom coordinates: 4 H -6.992077e-01 -9.841671e-01 1.703774e+00 -3.700048e-01 -5.207988e-01 9.015982e-01 < Atom coordinates: 5 H 3.499595e+00 9.826567e-01 -1.702077e+00 1.851906e+00 5.199995e-01 -9.007002e-01 < Atom coordinates: 6 H 3.458211e+00 9.902156e-01 1.719651e+00 1.830006e+00 5.239995e-01 9.100003e-01 < Atom coordinates: 7 H 3.514903e+00 -1.965514e+00 7.191282e-08 1.860006e+00 -1.040105e+00 3.805462e-08 > Atom coordinates: 0 C -4.535980e-06 3.779801e-02 -1.727175e-07 -2.400337e-06 2.000184e-02 -9.139814e-08 > Atom coordinates: 1 C 2.822901e+00 -2.834729e-02 3.779437e-03 1.493815e+00 -1.500074e-02 1.999992e-03 > Atom coordinates: 2 H -6.617502e-01 1.967823e+00 1.887633e-03 -3.501831e-01 1.041327e+00 9.988922e-04 > Atom coordinates: 3 H -6.959640e-01 -9.838286e-01 -1.738881e+00 -3.682883e-01 -5.206197e-01 -9.201764e-01 > Atom coordinates: 4 H -6.995605e-01 -9.844037e-01 1.704111e+00 -3.701915e-01 -5.209240e-01 9.017766e-01 > Atom coordinates: 5 H 3.499849e+00 9.829937e-01 -1.702638e+00 1.852040e+00 5.201778e-01 -9.009970e-01 > Atom coordinates: 6 H 3.458452e+00 9.905546e-01 1.720216e+00 1.830134e+00 5.241789e-01 9.102992e-01 > Atom coordinates: 7 H 3.515161e+00 -1.966171e+00 -3.699594e-07 1.860143e+00 -1.040453e+00 -1.957741e-07 < Atom momenta: 0 C 1.196909e-03 -6.113083e-04 -1.167013e-04 9.973088e-02 -5.093647e-02 -9.723982e-03 < Atom momenta: 1 C -1.304522e-03 3.547382e-04 3.137908e-06 -1.086976e-01 2.955810e-02 2.614620e-04 < Atom momenta: 2 H -3.139705e-04 3.386551e-04 -6.474179e-06 -2.616118e-02 2.821799e-02 -5.394524e-04 < Atom momenta: 3 H -1.336367e-04 1.242461e-04 1.879129e-04 -1.113510e-02 1.035264e-02 1.565760e-02 < Atom momenta: 4 H -1.920786e-04 4.772782e-05 -7.078814e-05 -1.600469e-02 3.976858e-03 -5.898329e-03 < Atom momenta: 5 H 2.344975e-04 -1.893661e-05 -8.940752e-06 1.953920e-02 -1.577868e-03 -7.449764e-04 < Atom momenta: 6 H 2.566181e-04 -1.948298e-05 1.031997e-05 2.138237e-02 -1.623393e-03 8.598979e-04 < Atom momenta: 7 H 2.561831e-04 -2.156393e-04 1.533549e-06 2.134612e-02 -1.796787e-02 1.277810e-04 > Atom momenta: 0 C -1.150913e-03 8.862088e-04 -4.373568e-05 -9.589829e-02 7.384218e-02 -3.644218e-03 > Atom momenta: 1 C 7.007835e-03 -3.565684e-04 -3.781031e-06 5.839186e-01 -2.971059e-02 -3.150495e-04 > Atom momenta: 2 H -7.377566e-03 9.139871e-03 -4.464364e-05 -6.147260e-01 7.615677e-01 -3.719873e-03 > Atom momenta: 3 H -7.585053e-03 -4.820936e-03 -7.103878e-03 -6.320146e-01 -4.016982e-01 -5.919213e-01 > Atom momenta: 4 H -7.714164e-03 -4.994006e-03 7.114984e-03 -6.427726e-01 -4.161190e-01 5.928467e-01 > Atom momenta: 5 H 5.645373e-03 7.163996e-03 -1.196402e-02 4.703933e-01 5.969305e-01 -9.968865e-01 > Atom momenta: 6 H 5.401707e-03 7.206708e-03 1.205297e-02 4.500901e-01 6.004895e-01 1.004298e+00 > Atom momenta: 7 H 5.772781e-03 -1.422527e-02 -7.895837e-06 4.810094e-01 -1.185302e+00 -6.579103e-04 < Energy of MO: 0 occ -1.267340e+00 -3.448636e+01 < Energy of MO: 1 occ -8.274415e-01 -2.251601e+01 < Energy of MO: 2 occ -5.676764e-01 -1.544738e+01 < Energy of MO: 3 occ -5.623196e-01 -1.530162e+01 < Energy of MO: 4 occ -4.990295e-01 -1.357939e+01 < Energy of MO: 5 occ -4.428038e-01 -1.204940e+01 < Energy of MO: 6 occ -4.364690e-01 -1.187702e+01 < Energy of MO: 7 unocc 1.458229e-01 3.968074e+00 < Energy of MO: 8 unocc 1.466710e-01 3.991154e+00 < Energy of MO: 9 unocc 1.509490e-01 4.107563e+00 < Energy of MO: 10 unocc 1.540644e-01 4.192339e+00 < Energy of MO: 11 unocc 1.736432e-01 4.725109e+00 < Energy of MO: 12 unocc 1.783157e-01 4.852257e+00 < Energy of MO: 13 unocc 1.840218e-01 5.007529e+00 > Energy of MO: 0 occ -3.507662e+00 -9.544912e+01 > Energy of MO: 1 occ -3.063622e+00 -8.336605e+01 > Energy of MO: 2 occ -2.783818e+00 -7.575214e+01 > Energy of MO: 3 occ -2.781981e+00 -7.570216e+01 > Energy of MO: 4 occ -2.687542e+00 -7.313234e+01 > Energy of MO: 5 occ -2.629061e+00 -7.154096e+01 > Energy of MO: 6 occ -2.561341e+00 -6.969820e+01 > Energy of MO: 7 unocc -2.500819e+00 -6.805129e+01 > Energy of MO: 8 unocc -2.481714e+00 -6.753141e+01 > Energy of MO: 9 unocc -2.479714e+00 -6.747700e+01 > Energy of MO: 10 unocc -2.418073e+00 -6.579964e+01 > Energy of MO: 11 unocc -2.078761e+00 -5.656642e+01 > Energy of MO: 12 unocc -2.022442e+00 -5.503389e+01 > Energy of MO: 13 unocc -2.003369e+00 -5.451487e+01 < Electronic energy(SCF): -1.212596e+01 -3.299668e+02 > Electronic energy(SCF): 4.129625e+00 1.123737e+02 < Core repulsion energy: 2.185480e+01 5.947040e+02 > Core repulsion energy: 2.184288e+01 5.943799e+02 < Total Dipole moment(SCF): -1.752533e-02 -3.266335e-02 -1.361729e-02 3.949003e-02 -4.454495e-02 -8.302197e-02 -3.461171e-02 1.003737e-01 > Total Dipole moment(SCF): 6.578201e+00 -1.645469e-01 -1.818947e-02 6.580284e+00 1.672012e+01 -4.182365e-01 -4.623303e-02 1.672542e+01 < Electronic Dipole moment(SCF): 1.014817e-02 -2.135974e-02 5.129543e-04 2.365348e-02 2.579408e-02 -5.429107e-02 1.303800e-03 6.012116e-02 > Electronic Dipole moment(SCF): 6.606618e+00 -1.531453e-01 -4.050993e-03 6.608394e+00 1.679235e+01 -3.892566e-01 -1.029660e-02 1.679687e+01 < Core Dipole moment: -2.767350e-02 -1.130360e-02 -1.413025e-02 3.306445e-02 -7.033903e-02 -2.873090e-02 -3.591551e-02 8.404147e-02 > Core Dipole moment: -2.841692e-02 -1.140160e-02 -1.413848e-02 3.372557e-02 -7.222862e-02 -2.897998e-02 -3.593644e-02 8.572187e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.174073e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.159646e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 4.160371e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 3.677045e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 3.744799e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 3.752700e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 3.744293e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 4.257983e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -6.684824e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.526014e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 > Dimension of the expansion vectors reaches to the dimension of the CIS-matrix. > Hence, we go to the Direct-CIS. > ====== DONE: Davidson-CIS ===== < Davidson for PM3-CIS met convergence criterion(^^b > ====== START: Direct-CIS ===== < ====== DONE: Davidson-CIS ===== > ====== DONE: Direct-CIS ===== < Excitation energies: 1 2.692462e-01 7.326622e+00 6.092490e-01 (6 -> 8) < Excitation energies: 2 2.853596e-01 7.765091e+00 -8.574730e-01 (6 -> 7) < Excitation energies: 3 2.895754e-01 7.879810e+00 -7.898905e-01 (5 -> 7) < Excitation energies: 4 2.934324e-01 7.984765e+00 -7.666801e-01 (6 -> 10) > Excitation energies: 1 -5.296334e-02 -1.441217e+00 1.218119e-03 (6 -> 7) > Excitation energies: 2 -3.803349e-02 -1.034952e+00 2.841251e-02 (6 -> 7) > Excitation energies: 3 -1.777442e-02 -4.836704e-01 2.076866e-02 (6 -> 8) > Excitation energies: 4 2.737765e-02 7.449899e-01 9.724159e-01 (6 -> 7) < Total dipole moment: 0 -1.752533e-02 -3.266335e-02 -1.361729e-02 3.949003e-02 -4.454495e-02 -8.302197e-02 -3.461171e-02 1.003737e-01 < Total dipole moment: 1 -2.479440e-02 -8.182268e-02 -1.655925e-02 8.708571e-02 -6.302108e-02 -2.079725e-01 -4.208943e-02 2.213499e-01 < Total dipole moment: 2 -3.877291e-02 -3.841954e-02 -3.552311e-02 6.512519e-02 -9.855092e-02 -9.765274e-02 -9.029075e-02 1.655318e-01 < Total dipole moment: 3 -9.125542e-02 -5.137085e-02 -4.022639e-02 1.121815e-01 -2.319482e-01 -1.305717e-01 -1.022453e-01 2.851369e-01 < Total dipole moment: 4 1.041996e-01 8.502881e-02 2.359739e-02 1.365441e-01 2.648491e-01 2.161217e-01 5.997860e-02 3.470606e-01 > Total dipole moment: 0 6.578201e+00 -1.645469e-01 -1.818947e-02 6.580284e+00 1.672012e+01 -4.182365e-01 -4.623303e-02 1.672542e+01 > Total dipole moment: 1 6.578203e+00 -1.645469e-01 -1.818946e-02 6.580286e+00 1.672013e+01 -4.182366e-01 -4.623301e-02 1.672542e+01 > Total dipole moment: 2 6.579005e+00 -1.645503e-01 -1.818448e-02 6.581087e+00 1.672216e+01 -4.182452e-01 -4.622035e-02 1.672746e+01 > Total dipole moment: 3 6.578772e+00 -1.645610e-01 -1.819327e-02 6.580855e+00 1.672157e+01 -4.182725e-01 -4.624268e-02 1.672687e+01 > Total dipole moment: 4 7.515065e+00 -1.684385e-01 -1.231418e-02 7.516962e+00 1.910139e+01 -4.281280e-01 -3.129953e-02 1.910622e+01 < Electronic dipole moment: 0 1.014817e-02 -2.135974e-02 5.129543e-04 2.365348e-02 2.579408e-02 -5.429107e-02 1.303800e-03 6.012116e-02 < Electronic dipole moment: 1 2.879104e-03 -7.051907e-02 -2.429004e-03 7.061961e-02 7.317954e-03 -1.792416e-01 -6.173915e-03 1.794972e-01 < Electronic dipole moment: 2 -1.109941e-02 -2.711593e-02 -2.139286e-02 3.627844e-02 -2.821188e-02 -6.892184e-02 -5.437524e-02 9.221061e-02 < Electronic dipole moment: 3 -6.358192e-02 -4.006724e-02 -2.609615e-02 7.955535e-02 -1.616092e-01 -1.018408e-01 -6.632980e-02 2.022096e-01 < Electronic dipole moment: 4 1.318731e-01 9.633241e-02 3.772764e-02 1.676121e-01 3.351881e-01 2.448526e-01 9.589411e-02 4.260276e-01 > Electronic dipole moment: 0 6.606618e+00 -1.531453e-01 -4.050993e-03 6.608394e+00 1.679235e+01 -3.892566e-01 -1.029660e-02 1.679687e+01 > Electronic dipole moment: 1 6.606620e+00 -1.531453e-01 -4.050984e-03 6.608396e+00 1.679236e+01 -3.892566e-01 -1.029658e-02 1.679687e+01 > Electronic dipole moment: 2 6.607421e+00 -1.531487e-01 -4.046002e-03 6.609197e+00 1.679439e+01 -3.892652e-01 -1.028391e-02 1.679891e+01 > Electronic dipole moment: 3 6.607189e+00 -1.531594e-01 -4.054788e-03 6.608965e+00 1.679380e+01 -3.892925e-01 -1.030625e-02 1.679832e+01 > Electronic dipole moment: 4 7.543482e+00 -1.570369e-01 1.824298e-03 7.545116e+00 1.917362e+01 -3.991480e-01 4.636903e-03 1.917778e+01 < Transition dipole moment: 0 -> 1 1.119984e-01 1.560199e-01 2.569334e-02 1.937679e-01 2.846715e-01 3.965631e-01 6.530598e-02 4.925090e-01 < Transition dipole moment: 0 -> 2 -3.496928e-02 -6.451189e-02 -1.359886e+00 1.361864e+00 -8.888307e-02 -1.639729e-01 -3.456486e+00 3.461515e+00 < Transition dipole moment: 0 -> 3 1.619297e-01 1.345347e+00 -7.355501e-02 1.357052e+00 4.115843e-01 3.419532e+00 -1.869582e-01 3.449283e+00 < Transition dipole moment: 0 -> 4 1.736620e-03 9.034608e-02 1.315873e-01 1.596266e-01 4.414048e-03 2.296369e-01 3.344617e-01 4.057305e-01 > Transition dipole moment: 0 -> 1 -1.442354e-03 2.017568e-05 -3.082101e-06 1.442499e-03 -3.666100e-03 5.128148e-05 -7.833921e-06 3.666467e-03 > Transition dipole moment: 0 -> 2 -3.358921e-02 4.257654e-04 -3.375567e-04 3.359360e-02 -8.537527e-02 1.082188e-03 -8.579838e-04 8.538643e-02 > Transition dipole moment: 0 -> 3 -1.071502e-02 -7.746637e-05 -3.330967e-03 1.122110e-02 -2.723488e-02 -1.968999e-04 -8.466475e-03 2.852119e-02 > Transition dipole moment: 0 -> 4 -1.151610e+00 1.638972e-02 -6.910492e-03 1.151747e+00 -2.927100e+00 4.165852e-02 -1.756472e-02 2.927449e+00 < Core kinetic: 6.545415e-06 1.781112e-04 < Core repulsion: 2.185480e+01 5.947040e+02 > Core kinetic: 8.285729e-03 2.254680e-01 > Core repulsion: 2.184288e+01 5.943799e+02 < (inc. core rep.): -1.185671e+01 -3.226402e+02 < Total: -1.185671e+01 -3.226400e+02 < Error: -1.943798e-07 -5.289386e-06 > (inc. core rep.): 4.076661e+00 1.109325e+02 > Total: 4.084947e+00 1.111580e+02 > Error: 6.041413e-03 1.643965e-01 < Atom coordinates: 0 C 1.883524e-05 3.778490e-02 -1.836477e-06 9.967178e-06 1.999491e-02 -9.718219e-07 < Atom coordinates: 1 C 2.822852e+00 -2.834031e-02 3.779502e-03 1.493789e+00 -1.499705e-02 2.000026e-03 < Atom coordinates: 2 H -6.614631e-01 1.967457e+00 1.888512e-03 -3.500312e-01 1.041134e+00 9.993573e-04 < Atom coordinates: 3 H -6.956333e-01 -9.835792e-01 -1.738513e+00 -3.681133e-01 -5.204877e-01 -9.199813e-01 < Atom coordinates: 4 H -6.992347e-01 -9.841604e-01 1.703764e+00 -3.700191e-01 -5.207953e-01 9.015930e-01 < Atom coordinates: 5 H 3.499628e+00 9.826541e-01 -1.702078e+00 1.851923e+00 5.199981e-01 -9.007009e-01 < Atom coordinates: 6 H 3.458247e+00 9.902129e-01 1.719653e+00 1.830025e+00 5.239981e-01 9.100010e-01 < Atom coordinates: 7 H 3.514939e+00 -1.965545e+00 2.876725e-07 1.860025e+00 -1.040121e+00 1.522297e-07 > Atom coordinates: 0 C -1.811141e-05 3.780847e-02 -6.882493e-07 -9.584146e-06 2.000738e-02 -3.642058e-07 > Atom coordinates: 1 C 2.822983e+00 -2.835150e-02 3.779393e-03 1.493858e+00 -1.500297e-02 1.999969e-03 > Atom coordinates: 2 H -6.627881e-01 1.969108e+00 1.881352e-03 -3.507323e-01 1.042007e+00 9.955684e-04 > Atom coordinates: 3 H -6.970311e-01 -9.845068e-01 -1.739881e+00 -3.688529e-01 -5.209786e-01 -9.207052e-01 > Atom coordinates: 4 H -7.006458e-01 -9.851062e-01 1.705112e+00 -3.707658e-01 -5.212957e-01 9.023063e-01 > Atom coordinates: 5 H 3.500643e+00 9.840015e-01 -1.704321e+00 1.852460e+00 5.207111e-01 -9.018876e-01 > Atom coordinates: 6 H 3.459212e+00 9.915684e-01 1.721912e+00 1.830536e+00 5.247154e-01 9.111965e-01 > Atom coordinates: 7 H 3.515974e+00 -1.968173e+00 -1.481149e-06 1.860573e+00 -1.041512e+00 -7.837904e-07 < Center of Mass: 1.409688e+00 4.008515e-03 9.965585e-04 7.459748e-01 2.121215e-03 5.273560e-04 > Center of Mass: 1.409688e+00 4.008513e-03 9.965584e-04 7.459748e-01 2.121214e-03 5.273560e-04 < Atom momenta: 0 C 2.393569e-03 -1.222237e-03 -2.333523e-04 1.994410e-01 -1.018413e-01 -1.944377e-02 < Atom momenta: 1 C -2.608762e-03 7.092900e-04 6.274581e-06 -2.173717e-01 5.910066e-02 5.228212e-04 < Atom momenta: 2 H -6.277919e-04 6.769671e-04 -1.294008e-05 -5.230993e-02 5.640740e-02 -1.078215e-03 < Atom momenta: 3 H -2.672700e-04 2.484569e-04 3.757493e-04 -2.226992e-02 2.070234e-02 3.130881e-02 < Atom momenta: 4 H -3.841250e-04 9.546534e-05 -1.415586e-04 -3.200671e-02 7.954524e-03 -1.179519e-02 < Atom momenta: 5 H 4.689413e-04 -3.790283e-05 -1.783315e-05 3.907392e-02 -3.158204e-03 -1.485924e-03 < Atom momenta: 6 H 5.131767e-04 -3.899572e-05 2.059271e-05 4.275978e-02 -3.249267e-03 1.715860e-03 < Atom momenta: 7 H 5.122618e-04 -4.310438e-04 3.067626e-06 4.268354e-02 -3.591616e-02 2.556059e-04 > Atom momenta: 0 C -2.293536e-03 1.773776e-03 -8.689069e-05 -1.911058e-01 1.477975e-01 -7.240053e-03 > Atom momenta: 1 C 1.401235e-02 -7.136533e-04 -7.560669e-06 1.167561e+00 -5.946423e-02 -6.299828e-04 > Atom momenta: 2 H -1.474978e-02 1.826361e-02 -8.925251e-05 -1.229006e+00 1.521791e+00 -7.436848e-03 > Atom momenta: 3 H -1.516546e-02 -9.634889e-03 -1.419647e-02 -1.263642e+00 -8.028145e-01 -1.182902e+00 > Atom momenta: 4 H -1.542341e-02 -9.980513e-03 1.421816e-02 -1.285135e+00 -8.316132e-01 1.184709e+00 > Atom momenta: 5 H 1.128419e-02 1.432071e-02 -2.391579e-02 9.402402e-01 1.193255e+00 -1.992752e+00 > Atom momenta: 6 H 1.079715e-02 1.440616e-02 2.409363e-02 8.996583e-01 1.200374e+00 2.007570e+00 > Atom momenta: 7 H 1.153850e-02 -2.843520e-02 -1.582643e-05 9.614301e-01 -2.369326e+00 -1.318716e-03 < Energy of MO: 0 occ -1.267333e+00 -3.448617e+01 < Energy of MO: 1 occ -8.274383e-01 -2.251592e+01 < Energy of MO: 2 occ -5.676689e-01 -1.544718e+01 < Energy of MO: 3 occ -5.623184e-01 -1.530159e+01 < Energy of MO: 4 occ -4.990400e-01 -1.357968e+01 < Energy of MO: 5 occ -4.427948e-01 -1.204916e+01 < Energy of MO: 6 occ -4.364660e-01 -1.187694e+01 < Energy of MO: 7 unocc 1.458214e-01 3.968035e+00 < Energy of MO: 8 unocc 1.466681e-01 3.991075e+00 < Energy of MO: 9 unocc 1.509413e-01 4.107354e+00 < Energy of MO: 10 unocc 1.540632e-01 4.192307e+00 < Energy of MO: 11 unocc 1.736482e-01 4.725245e+00 < Energy of MO: 12 unocc 1.783166e-01 4.852280e+00 < Energy of MO: 13 unocc 1.840154e-01 5.007355e+00 > Energy of MO: 0 occ -3.504682e+00 -9.536802e+01 > Energy of MO: 1 occ -3.061381e+00 -8.330509e+01 > Energy of MO: 2 occ -2.781773e+00 -7.569650e+01 > Energy of MO: 3 occ -2.779940e+00 -7.564662e+01 > Energy of MO: 4 occ -2.685452e+00 -7.307545e+01 > Energy of MO: 5 occ -2.626939e+00 -7.148323e+01 > Energy of MO: 6 occ -2.559359e+00 -6.964427e+01 > Energy of MO: 7 unocc -2.498996e+00 -6.800168e+01 > Energy of MO: 8 unocc -2.479658e+00 -6.747548e+01 > Energy of MO: 9 unocc -2.477663e+00 -6.742117e+01 > Energy of MO: 10 unocc -2.415866e+00 -6.573958e+01 > Energy of MO: 11 unocc -2.076400e+00 -5.650216e+01 > Energy of MO: 12 unocc -2.020087e+00 -5.496980e+01 > Energy of MO: 13 unocc -2.000952e+00 -5.444910e+01 < Electronic energy(SCF): -1.212597e+01 -3.299669e+02 > Electronic energy(SCF): 4.111603e+00 1.118833e+02 < Core repulsion energy: 2.185468e+01 5.947008e+02 > Core repulsion energy: 2.182791e+01 5.939725e+02 < Total Dipole moment(SCF): -1.748084e-02 -3.261663e-02 -1.359581e-02 3.942423e-02 -4.443187e-02 -8.290321e-02 -3.455711e-02 1.002064e-01 > Total Dipole moment(SCF): 6.589089e+00 -1.649605e-01 -1.817177e-02 6.591178e+00 1.674780e+01 -4.192879e-01 -4.618805e-02 1.675311e+01 < Electronic Dipole moment(SCF): 1.017590e-02 -2.135297e-02 5.167497e-04 2.365936e-02 2.586456e-02 -5.427385e-02 1.313447e-03 6.013611e-02 > Electronic Dipole moment(SCF): 6.618419e+00 -1.534763e-01 -4.040631e-03 6.620199e+00 1.682235e+01 -3.900979e-01 -1.027026e-02 1.682687e+01 < Core Dipole moment: -2.765674e-02 -1.126365e-02 -1.411256e-02 3.302922e-02 -7.029643e-02 -2.862936e-02 -3.587055e-02 8.395192e-02 > Core Dipole moment: -2.933001e-02 -1.148421e-02 -1.413114e-02 3.452283e-02 -7.454946e-02 -2.918997e-02 -3.591779e-02 8.774829e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.174037e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.159594e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 4.160300e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 3.676911e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 3.744676e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 3.752534e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 3.744136e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 4.257749e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -6.738193e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.527860e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 > Dimension of the expansion vectors reaches to the dimension of the CIS-matrix. > Hence, we go to the Direct-CIS. > ====== DONE: Davidson-CIS ===== < Davidson for PM3-CIS met convergence criterion(^^b > ====== START: Direct-CIS ===== < ====== DONE: Davidson-CIS ===== > ====== DONE: Direct-CIS ===== < Excitation energies: 1 2.692421e-01 7.326508e+00 6.094267e-01 (6 -> 8) < Excitation energies: 2 2.853566e-01 7.765009e+00 -8.575775e-01 (6 -> 7) < Excitation energies: 3 2.895681e-01 7.879613e+00 -7.903693e-01 (5 -> 7) < Excitation energies: 4 2.934317e-01 7.984746e+00 -7.670059e-01 (6 -> 10) > Excitation energies: 1 -5.286820e-02 -1.438628e+00 1.221298e-03 (6 -> 7) > Excitation energies: 2 -3.774621e-02 -1.027135e+00 2.872466e-02 (6 -> 7) > Excitation energies: 3 -1.800621e-02 -4.899778e-01 2.196998e-02 (6 -> 8) > Excitation energies: 4 2.721162e-02 7.404718e-01 9.725418e-01 (6 -> 7) < Total dipole moment: 0 -1.748084e-02 -3.261663e-02 -1.359581e-02 3.942423e-02 -4.443187e-02 -8.290321e-02 -3.455711e-02 1.002064e-01 < Total dipole moment: 1 -2.476177e-02 -8.167742e-02 -1.659226e-02 8.694624e-02 -6.293815e-02 -2.076033e-01 -4.217334e-02 2.209953e-01 < Total dipole moment: 2 -3.853994e-02 -3.834490e-02 -3.535501e-02 6.485087e-02 -9.795877e-02 -9.746303e-02 -8.986350e-02 1.648345e-01 < Total dipole moment: 3 -9.103444e-02 -5.121152e-02 -4.010830e-02 1.118864e-01 -2.313865e-01 -1.301667e-01 -1.019452e-01 2.843869e-01 < Total dipole moment: 4 1.040675e-01 8.479008e-02 2.361838e-02 1.362983e-01 2.645132e-01 2.155149e-01 6.003195e-02 3.464358e-01 > Total dipole moment: 0 6.589089e+00 -1.649605e-01 -1.817177e-02 6.591178e+00 1.674780e+01 -4.192879e-01 -4.618805e-02 1.675311e+01 > Total dipole moment: 1 6.589090e+00 -1.649605e-01 -1.817176e-02 6.591180e+00 1.674780e+01 -4.192879e-01 -4.618803e-02 1.675311e+01 > Total dipole moment: 2 6.589914e+00 -1.649643e-01 -1.816667e-02 6.592004e+00 1.674989e+01 -4.192975e-01 -4.617509e-02 1.675521e+01 > Total dipole moment: 3 6.589718e+00 -1.649764e-01 -1.817608e-02 6.591807e+00 1.674939e+01 -4.193282e-01 -4.619899e-02 1.675471e+01 > Total dipole moment: 4 7.531760e+00 -1.691986e-01 -1.229570e-02 7.533670e+00 1.914383e+01 -4.300600e-01 -3.125257e-02 1.914868e+01 < Electronic dipole moment: 0 1.017590e-02 -2.135297e-02 5.167497e-04 2.365936e-02 2.586456e-02 -5.427385e-02 1.313447e-03 6.013611e-02 < Electronic dipole moment: 1 2.894968e-03 -7.041376e-02 -2.479705e-03 7.051686e-02 7.358275e-03 -1.789740e-01 -6.302783e-03 1.792360e-01 < Electronic dipole moment: 2 -1.088320e-02 -2.708124e-02 -2.124245e-02 3.609819e-02 -2.766234e-02 -6.883367e-02 -5.399294e-02 9.175248e-02 < Electronic dipole moment: 3 -6.337771e-02 -3.994787e-02 -2.599574e-02 7.929908e-02 -1.610901e-01 -1.015374e-01 -6.607460e-02 2.015582e-01 < Electronic dipole moment: 4 1.317242e-01 9.605373e-02 3.773094e-02 1.673356e-01 3.348096e-01 2.441443e-01 9.590251e-02 4.253248e-01 > Electronic dipole moment: 0 6.618419e+00 -1.534763e-01 -4.040631e-03 6.620199e+00 1.682235e+01 -3.900979e-01 -1.027026e-02 1.682687e+01 > Electronic dipole moment: 1 6.618420e+00 -1.534763e-01 -4.040622e-03 6.620201e+00 1.682235e+01 -3.900980e-01 -1.027024e-02 1.682687e+01 > Electronic dipole moment: 2 6.619244e+00 -1.534801e-01 -4.035530e-03 6.621025e+00 1.682444e+01 -3.901075e-01 -1.025730e-02 1.682897e+01 > Electronic dipole moment: 3 6.619048e+00 -1.534922e-01 -4.044935e-03 6.620828e+00 1.682394e+01 -3.901382e-01 -1.028120e-02 1.682847e+01 > Electronic dipole moment: 4 7.561090e+00 -1.577144e-01 1.835438e-03 7.562735e+00 1.921838e+01 -4.008700e-01 4.665219e-03 1.922256e+01 < Transition dipole moment: 0 -> 1 1.121970e-01 1.558206e-01 2.564231e-02 1.937156e-01 2.851764e-01 3.960564e-01 6.517626e-02 4.923761e-01 < Transition dipole moment: 0 -> 2 -3.491910e-02 -6.442664e-02 -1.359904e+00 1.361877e+00 -8.875552e-02 -1.637562e-01 -3.456533e+00 3.461548e+00 < Transition dipole moment: 0 -> 3 1.617338e-01 1.345452e+00 -7.342873e-02 1.357126e+00 4.110864e-01 3.419800e+00 -1.866373e-01 3.449472e+00 < Transition dipole moment: 0 -> 4 1.721356e-03 9.014628e-02 1.314297e-01 1.593834e-01 4.375253e-03 2.291290e-01 3.340610e-01 4.051123e-01 > Transition dipole moment: 0 -> 1 -1.443763e-03 2.036392e-05 -3.043715e-06 1.443910e-03 -3.669681e-03 5.175992e-05 -7.736354e-06 3.670055e-03 > Transition dipole moment: 0 -> 2 -3.390284e-02 4.336494e-04 -3.377898e-04 3.390729e-02 -8.617243e-02 1.102227e-03 -8.585762e-04 8.618376e-02 > Transition dipole moment: 0 -> 3 -1.063280e-02 -7.681292e-05 -3.498217e-03 1.119374e-02 -2.702589e-02 -1.952390e-04 -8.891583e-03 2.845166e-02 > Transition dipole moment: 0 -> 4 -1.149891e+00 1.651181e-02 -6.820073e-03 1.150030e+00 -2.922732e+00 4.196885e-02 -1.733490e-02 2.923084e+00 < Core kinetic: 1.471672e-05 4.004656e-04 < Core repulsion: 2.185468e+01 5.947008e+02 > Core kinetic: 1.860823e-02 5.063598e-01 > Core repulsion: 2.182791e+01 5.939725e+02 < (inc. core rep.): -1.185672e+01 -3.226404e+02 < Total: -1.185671e+01 -3.226400e+02 < Error: -1.493853e-07 -4.065012e-06 > (inc. core rep.): 4.058735e+00 1.104447e+02 > Total: 4.077343e+00 1.109510e+02 > Error: 1.364528e-02 3.713101e-01 < Atom coordinates: 0 C 4.237564e-05 3.777288e-02 -4.131335e-06 2.242422e-05 1.998855e-02 -2.186208e-06 < Atom coordinates: 1 C 2.822827e+00 -2.833333e-02 3.779563e-03 1.493776e+00 -1.499335e-02 2.000059e-03 < Atom coordinates: 2 H -6.615366e-01 1.967537e+00 1.886995e-03 -3.500701e-01 1.041176e+00 9.985548e-04 < Atom coordinates: 3 H -6.956646e-01 -9.835500e-01 -1.738469e+00 -3.681298e-01 -5.204723e-01 -9.199580e-01 < Atom coordinates: 4 H -6.992797e-01 -9.841492e-01 1.703747e+00 -3.700429e-01 -5.207893e-01 9.015842e-01 < Atom coordinates: 5 H 3.499683e+00 9.826496e-01 -1.702080e+00 1.851952e+00 5.199958e-01 -9.007020e-01 < Atom coordinates: 6 H 3.458307e+00 9.902083e-01 1.719655e+00 1.830057e+00 5.239956e-01 9.100023e-01 < Atom coordinates: 7 H 3.514999e+00 -1.965595e+00 6.473568e-07 1.860057e+00 -1.040148e+00 3.425665e-07 > Atom coordinates: 0 C -4.062835e-05 3.782592e-02 -1.540078e-06 -2.149960e-05 2.001662e-02 -8.149744e-07 > Atom coordinates: 1 C 2.823121e+00 -2.835853e-02 3.779318e-03 1.493931e+00 -1.500668e-02 1.999929e-03 > Atom coordinates: 2 H -6.645171e-01 1.971249e+00 1.870890e-03 -3.516473e-01 1.043140e+00 9.900325e-04 > Atom coordinates: 3 H -6.988088e-01 -9.856360e-01 -1.741544e+00 -3.697937e-01 -5.215761e-01 -9.215856e-01 > Atom coordinates: 4 H -7.024537e-01 -9.862759e-01 1.706778e+00 -3.717225e-01 -5.219147e-01 9.031880e-01 > Atom coordinates: 5 H 3.501965e+00 9.856800e-01 -1.707124e+00 1.853160e+00 5.215994e-01 -9.033710e-01 > Atom coordinates: 6 H 3.460478e+00 9.932570e-01 1.724736e+00 1.831206e+00 5.256089e-01 9.126909e-01 > Atom coordinates: 7 H 3.517326e+00 -1.971506e+00 -3.338777e-06 1.861289e+00 -1.043276e+00 -1.766805e-06 < Center of Mass: 1.409688e+00 4.008515e-03 9.965588e-04 7.459748e-01 2.121215e-03 5.273562e-04 > Center of Mass: 1.409688e+00 4.008511e-03 9.965585e-04 7.459748e-01 2.121213e-03 5.273560e-04 < Atom momenta: 0 C 3.589761e-03 -1.832418e-03 -3.499049e-04 2.991121e-01 -1.526838e-01 -2.915537e-02 < Atom momenta: 1 C -3.912472e-03 1.063477e-03 9.409229e-06 -3.260016e-01 8.861281e-02 7.840117e-04 < Atom momenta: 2 H -9.413196e-04 1.014597e-03 -1.938879e-05 -7.843422e-02 8.453993e-02 -1.615546e-03 < Atom momenta: 3 H -4.009003e-04 3.725996e-04 5.634322e-04 -3.340449e-02 3.104637e-02 4.694725e-02 < Atom momenta: 4 H -5.761110e-04 1.432250e-04 -2.122926e-04 -4.800369e-02 1.193403e-02 -1.768901e-02 < Atom momenta: 5 H 7.032830e-04 -5.692934e-05 -2.662966e-05 5.860013e-02 -4.743562e-03 -2.218882e-03 < Atom momenta: 6 H 7.696221e-04 -5.856913e-05 3.077174e-05 6.412775e-02 -4.880196e-03 2.564015e-03 < Atom momenta: 7 H 7.681365e-04 -6.459813e-04 4.602851e-06 6.400397e-02 -5.382555e-02 3.835265e-04 > Atom momenta: 0 C -3.419487e-03 2.664055e-03 -1.289798e-04 -2.849243e-01 2.219789e-01 -1.074707e-02 > Atom momenta: 1 C 2.101009e-02 -1.071774e-03 -1.133558e-05 1.750638e+00 -8.930418e-02 -9.445220e-04 > Atom momenta: 2 H -2.211130e-02 2.735516e-02 -1.337296e-04 -1.842395e+00 2.279333e+00 -1.114285e-02 > Atom momenta: 3 H -2.273657e-02 -1.443494e-02 -2.126652e-02 -1.894495e+00 -1.202772e+00 -1.772005e+00 > Atom momenta: 4 H -2.312285e-02 -1.495204e-02 2.129780e-02 -1.926681e+00 -1.245859e+00 1.774611e+00 > Atom momenta: 5 H 1.690992e-02 2.146295e-02 -3.584319e-02 1.408997e+00 1.788372e+00 -2.986587e+00 > Atom momenta: 6 H 1.618009e-02 2.159119e-02 3.610979e-02 1.348185e+00 1.799057e+00 3.008801e+00 > Atom momenta: 7 H 1.729012e-02 -4.261460e-02 -2.383406e-05 1.440676e+00 -3.550806e+00 -1.985941e-03 < Energy of MO: 0 occ -1.267323e+00 -3.448590e+01 < Energy of MO: 1 occ -8.274338e-01 -2.251580e+01 < Energy of MO: 2 occ -5.676584e-01 -1.544689e+01 < Energy of MO: 3 occ -5.623167e-01 -1.530154e+01 < Energy of MO: 4 occ -4.990546e-01 -1.358008e+01 < Energy of MO: 5 occ -4.427823e-01 -1.204882e+01 < Energy of MO: 6 occ -4.364618e-01 -1.187683e+01 < Energy of MO: 7 unocc 1.458194e-01 3.967979e+00 < Energy of MO: 8 unocc 1.466641e-01 3.990966e+00 < Energy of MO: 9 unocc 1.509306e-01 4.107064e+00 < Energy of MO: 10 unocc 1.540616e-01 4.192264e+00 < Energy of MO: 11 unocc 1.736550e-01 4.725431e+00 < Energy of MO: 12 unocc 1.783177e-01 4.852311e+00 < Energy of MO: 13 unocc 1.840065e-01 5.007111e+00 > Energy of MO: 0 occ -3.500507e+00 -9.525440e+01 > Energy of MO: 1 occ -3.058238e+00 -8.321955e+01 > Energy of MO: 2 occ -2.778903e+00 -7.561841e+01 > Energy of MO: 3 occ -2.777076e+00 -7.556869e+01 > Energy of MO: 4 occ -2.682519e+00 -7.299563e+01 > Energy of MO: 5 occ -2.623958e+00 -7.140210e+01 > Energy of MO: 6 occ -2.556579e+00 -6.956860e+01 > Energy of MO: 7 unocc -2.496436e+00 -6.793203e+01 > Energy of MO: 8 unocc -2.476776e+00 -6.739703e+01 > Energy of MO: 9 unocc -2.474784e+00 -6.734285e+01 > Energy of MO: 10 unocc -2.412765e+00 -6.565520e+01 > Energy of MO: 11 unocc -2.073086e+00 -5.641200e+01 > Energy of MO: 12 unocc -2.016783e+00 -5.487990e+01 > Energy of MO: 13 unocc -1.997562e+00 -5.435686e+01 < Electronic energy(SCF): -1.212597e+01 -3.299671e+02 > Electronic energy(SCF): 4.086340e+00 1.111959e+02 < Core repulsion energy: 2.185451e+01 5.946963e+02 > Core repulsion energy: 2.180702e+01 5.934041e+02 < Total Dipole moment(SCF): -1.741881e-02 -3.255140e-02 -1.356582e-02 3.933242e-02 -4.427421e-02 -8.273741e-02 -3.448087e-02 9.997307e-02 > Total Dipole moment(SCF): 6.604366e+00 -1.655409e-01 -1.818532e-02 6.606465e+00 1.678663e+01 -4.207631e-01 -4.622249e-02 1.679196e+01 < Electronic Dipole moment(SCF): 1.021447e-02 -2.134363e-02 5.219917e-04 2.366767e-02 2.596259e-02 -5.425011e-02 1.326771e-03 6.015722e-02 > Electronic Dipole moment(SCF): 6.634975e+00 -1.539409e-01 -4.064333e-03 6.636762e+00 1.686443e+01 -3.912787e-01 -1.033051e-02 1.686897e+01 < Core Dipole moment: -2.763328e-02 -1.120776e-02 -1.408781e-02 3.297997e-02 -7.023680e-02 -2.848730e-02 -3.580764e-02 8.382673e-02 > Core Dipole moment: -3.060941e-02 -1.160006e-02 -1.412099e-02 3.564968e-02 -7.780137e-02 -2.948442e-02 -3.589198e-02 9.061246e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.173979e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.159539e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 4.160188e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 3.676715e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 3.744491e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 3.752350e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 3.743958e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 4.257485e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -6.813246e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.530438e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 > Dimension of the expansion vectors reaches to the dimension of the CIS-matrix. > Hence, we go to the Direct-CIS. > ====== DONE: Davidson-CIS ===== < Davidson for PM3-CIS met convergence criterion(^^b > ====== START: Direct-CIS ===== < ====== DONE: Davidson-CIS ===== > ====== DONE: Direct-CIS ===== < Excitation energies: 1 2.692363e-01 7.326352e+00 6.096842e-01 (6 -> 8) < Excitation energies: 2 2.853524e-01 7.764896e+00 -8.577323e-01 (6 -> 7) < Excitation energies: 3 2.895581e-01 7.879340e+00 -7.910549e-01 (5 -> 7) < Excitation energies: 4 2.934308e-01 7.984721e+00 -7.674555e-01 (6 -> 10) > Excitation energies: 1 -5.273563e-02 -1.435021e+00 1.221121e-03 (6 -> 7) > Excitation energies: 2 -3.733924e-02 -1.016060e+00 2.916383e-02 (6 -> 7) > Excitation energies: 3 -1.833079e-02 -4.988101e-01 2.362841e-02 (6 -> 8) > Excitation energies: 4 2.697687e-02 7.340838e-01 9.727177e-01 (6 -> 7) < Total dipole moment: 0 -1.741881e-02 -3.255140e-02 -1.356582e-02 3.933242e-02 -4.427421e-02 -8.273741e-02 -3.448087e-02 9.997307e-02 < Total dipole moment: 1 -2.471743e-02 -8.147414e-02 -1.664019e-02 8.675184e-02 -6.282544e-02 -2.070866e-01 -4.229516e-02 2.205012e-01 < Total dipole moment: 2 -3.821037e-02 -3.823993e-02 -3.511587e-02 6.446277e-02 -9.712109e-02 -9.719622e-02 -8.925565e-02 1.638480e-01 < Total dipole moment: 3 -9.072323e-02 -5.098852e-02 -3.993973e-02 1.114707e-01 -2.305955e-01 -1.295999e-01 -1.015167e-01 2.833303e-01 < Total dipole moment: 4 1.038837e-01 8.445575e-02 2.364732e-02 1.359551e-01 2.640461e-01 2.146651e-01 6.010551e-02 3.455635e-01 > Total dipole moment: 0 6.604366e+00 -1.655409e-01 -1.818532e-02 6.606465e+00 1.678663e+01 -4.207631e-01 -4.622249e-02 1.679196e+01 > Total dipole moment: 1 6.604367e+00 -1.655409e-01 -1.818531e-02 6.606467e+00 1.678663e+01 -4.207631e-01 -4.622247e-02 1.679197e+01 > Total dipole moment: 2 6.605224e+00 -1.655452e-01 -1.818007e-02 6.607323e+00 1.678881e+01 -4.207741e-01 -4.620915e-02 1.679414e+01 > Total dipole moment: 3 6.605081e+00 -1.655593e-01 -1.819039e-02 6.607181e+00 1.678845e+01 -4.208098e-01 -4.623536e-02 1.679378e+01 > Total dipole moment: 4 7.555215e+00 -1.702556e-01 -1.231777e-02 7.557143e+00 1.920344e+01 -4.327466e-01 -3.130865e-02 1.920835e+01 < Electronic dipole moment: 0 1.021447e-02 -2.134363e-02 5.219917e-04 2.366767e-02 2.596259e-02 -5.425011e-02 1.326771e-03 6.015722e-02 < Electronic dipole moment: 1 2.915850e-03 -7.026637e-02 -2.552386e-03 7.037315e-02 7.411354e-03 -1.785993e-01 -6.487519e-03 1.788707e-01 < Electronic dipole moment: 2 -1.057709e-02 -2.703216e-02 -2.102806e-02 3.584400e-02 -2.688430e-02 -6.870892e-02 -5.344801e-02 9.110637e-02 < Electronic dipole moment: 3 -6.308995e-02 -3.978076e-02 -2.585192e-02 7.893778e-02 -1.603587e-01 -1.011126e-01 -6.570904e-02 2.006399e-01 < Electronic dipole moment: 4 1.315170e-01 9.566351e-02 3.773513e-02 1.669496e-01 3.342829e-01 2.431524e-01 9.591315e-02 4.243436e-01 > Electronic dipole moment: 0 6.634975e+00 -1.539409e-01 -4.064333e-03 6.636762e+00 1.686443e+01 -3.912787e-01 -1.033051e-02 1.686897e+01 > Electronic dipole moment: 1 6.634977e+00 -1.539409e-01 -4.064324e-03 6.636763e+00 1.686443e+01 -3.912787e-01 -1.033048e-02 1.686897e+01 > Electronic dipole moment: 2 6.635833e+00 -1.539452e-01 -4.059084e-03 6.637620e+00 1.686661e+01 -3.912897e-01 -1.031716e-02 1.687115e+01 > Electronic dipole moment: 3 6.635691e+00 -1.539592e-01 -4.069395e-03 6.637478e+00 1.686625e+01 -3.913254e-01 -1.034337e-02 1.687079e+01 > Electronic dipole moment: 4 7.585824e+00 -1.586555e-01 1.803220e-03 7.587484e+00 1.928125e+01 -4.032622e-01 4.583330e-03 1.928546e+01 < Transition dipole moment: 0 -> 1 1.124718e-01 1.555428e-01 2.557114e-02 1.936423e-01 2.858749e-01 3.953505e-01 6.499538e-02 4.921899e-01 < Transition dipole moment: 0 -> 2 -3.484955e-02 -6.430813e-02 -1.359930e+00 1.361895e+00 -8.857874e-02 -1.634550e-01 -3.456597e+00 3.461593e+00 < Transition dipole moment: 0 -> 3 1.614623e-01 1.345599e+00 -7.325338e-02 1.357230e+00 4.103963e-01 3.420173e+00 -1.861916e-01 3.449736e+00 < Transition dipole moment: 0 -> 4 1.700507e-03 8.986808e-02 1.312093e-01 1.590442e-01 4.322258e-03 2.284219e-01 3.335008e-01 4.042500e-01 > Transition dipole moment: 0 -> 1 -1.440150e-03 2.053935e-05 -2.962243e-06 1.440299e-03 -3.660496e-03 5.220584e-05 -7.529272e-06 3.660876e-03 > Transition dipole moment: 0 -> 2 -3.433984e-02 4.445881e-04 -3.375038e-04 3.434438e-02 -8.728319e-02 1.130031e-03 -8.578493e-04 8.729472e-02 > Transition dipole moment: 0 -> 3 -1.051679e-02 -7.623563e-05 -3.723982e-03 1.115692e-02 -2.673103e-02 -1.937717e-04 -9.465419e-03 2.835806e-02 > Transition dipole moment: 0 -> 4 -1.147397e+00 1.667330e-02 -6.686217e-03 1.147537e+00 -2.916392e+00 4.237930e-02 -1.699467e-02 2.916749e+00 < Core kinetic: 2.613711e-05 7.112327e-04 < Core repulsion: 2.185451e+01 5.946963e+02 > Core kinetic: 3.299553e-02 8.978613e-01 > Core repulsion: 2.180702e+01 5.934041e+02 < (inc. core rep.): -1.185673e+01 -3.226407e+02 < Total: -1.185671e+01 -3.226400e+02 < Error: -1.678035e-07 -4.566203e-06 > (inc. core rep.): 4.033604e+00 1.097608e+02 > Total: 4.066600e+00 1.106587e+02 > Error: 2.438909e-02 6.636663e-01 < Atom coordinates: 0 C 7.532574e-05 3.775607e-02 -7.342779e-06 3.986066e-05 1.997965e-02 -3.885631e-06 < Atom coordinates: 1 C 2.822791e+00 -2.832357e-02 3.779650e-03 1.493757e+00 -1.498819e-02 2.000104e-03 < Atom coordinates: 2 H -6.616396e-01 1.967648e+00 1.884875e-03 -3.501246e-01 1.041234e+00 9.974327e-04 < Atom coordinates: 3 H -6.957085e-01 -9.835093e-01 -1.738407e+00 -3.681531e-01 -5.204507e-01 -9.199254e-01 < Atom coordinates: 4 H -6.993428e-01 -9.841336e-01 1.703724e+00 -3.700763e-01 -5.207810e-01 9.015719e-01 < Atom coordinates: 5 H 3.499760e+00 9.826434e-01 -1.702083e+00 1.851993e+00 5.199925e-01 -9.007035e-01 < Atom coordinates: 6 H 3.458391e+00 9.902019e-01 1.719659e+00 1.830102e+00 5.239923e-01 9.100041e-01 < Atom coordinates: 7 H 3.515083e+00 -1.965666e+00 1.151103e-06 1.860102e+00 -1.040186e+00 6.091376e-07 > Atom coordinates: 0 C -7.192239e-05 3.785039e-02 -2.717948e-06 -3.805969e-05 2.002956e-02 -1.438276e-06 > Atom coordinates: 1 C 2.823314e+00 -2.836837e-02 3.779214e-03 1.494033e+00 -1.501189e-02 1.999874e-03 > Atom coordinates: 2 H -6.669359e-01 1.974240e+00 1.856266e-03 -3.529273e-01 1.044723e+00 9.822935e-04 > Atom coordinates: 3 H -7.012961e-01 -9.872146e-01 -1.743870e+00 -3.711099e-01 -5.224115e-01 -9.228162e-01 > Atom coordinates: 4 H -7.049833e-01 -9.879110e-01 1.709107e+00 -3.730611e-01 -5.227800e-01 9.044204e-01 > Atom coordinates: 5 H 3.503815e+00 9.880276e-01 -1.711044e+00 1.854139e+00 5.228417e-01 -9.054456e-01 > Atom coordinates: 6 H 3.462247e+00 9.956186e-01 1.728685e+00 1.832142e+00 5.268587e-01 9.147809e-01 > Atom coordinates: 7 H 3.519217e+00 -1.976167e+00 -5.952087e-06 1.862289e+00 -1.045742e+00 -3.149708e-06 < Center of Mass: 1.409688e+00 4.008517e-03 9.965593e-04 7.459748e-01 2.121216e-03 5.273565e-04 > Center of Mass: 1.409688e+00 4.008509e-03 9.965587e-04 7.459748e-01 2.121212e-03 5.273561e-04 < Atom momenta: 0 C 4.785247e-03 -2.441479e-03 -4.663099e-04 3.987245e-01 -2.034330e-01 -3.885466e-02 < Atom momenta: 1 C -5.215383e-03 1.417116e-03 1.254066e-05 -4.345649e-01 1.180793e-01 1.044934e-03 < Atom momenta: 2 H -1.254406e-03 1.351203e-03 -2.581166e-05 -1.045218e-01 1.125872e-01 -2.150723e-03 < Atom momenta: 3 H -5.345258e-04 4.966401e-04 7.508849e-04 -4.453866e-02 4.138189e-02 6.256650e-02 < Atom momenta: 4 H -7.680064e-04 1.910179e-04 -2.829717e-04 -6.399312e-02 1.591632e-02 -2.357825e-02 < Atom momenta: 5 H 9.374716e-04 -7.604622e-05 -3.528228e-05 7.811359e-02 -6.336451e-03 -2.939850e-03 < Atom momenta: 6 H 1.025898e-03 -7.823352e-05 4.081017e-05 8.548159e-02 -6.518705e-03 3.400454e-03 < Atom momenta: 7 H 1.023705e-03 -8.602184e-04 6.139870e-06 8.529886e-02 -7.167657e-02 5.115966e-04 > Atom momenta: 0 C -4.520214e-03 3.558359e-03 -1.696420e-04 -3.766409e-01 2.964956e-01 -1.413520e-02 > Atom momenta: 1 C 2.799726e-02 -1.431431e-03 -1.509606e-05 2.332835e+00 -1.192721e-01 -1.257859e-03 > Atom momenta: 2 H -2.945682e-02 3.639869e-02 -1.778902e-04 -2.454451e+00 3.032873e+00 -1.482247e-02 > Atom momenta: 3 H -3.029371e-02 -1.921427e-02 -2.830291e-02 -2.524184e+00 -1.601003e+00 -2.358302e+00 > Atom momenta: 4 H -3.080765e-02 -1.990114e-02 2.834233e-02 -2.567007e+00 -1.658236e+00 2.361587e+00 > Atom momenta: 5 H 2.251611e-02 2.858363e-02 -4.773435e-02 1.876125e+00 2.381694e+00 -3.977402e+00 > Atom momenta: 6 H 2.154434e-02 2.875477e-02 4.808953e-02 1.795154e+00 2.395954e+00 4.006997e+00 > Atom momenta: 7 H 2.302069e-02 -5.674862e-02 -3.197289e-05 1.918169e+00 -4.728505e+00 -2.664099e-03 < Energy of MO: 0 occ -1.267310e+00 -3.448555e+01 < Energy of MO: 1 occ -8.274280e-01 -2.251564e+01 < Energy of MO: 2 occ -5.676449e-01 -1.544653e+01 < Energy of MO: 3 occ -5.623145e-01 -1.530148e+01 < Energy of MO: 4 occ -4.990734e-01 -1.358059e+01 < Energy of MO: 5 occ -4.427662e-01 -1.204838e+01 < Energy of MO: 6 occ -4.364565e-01 -1.187668e+01 < Energy of MO: 7 unocc 1.458167e-01 3.967907e+00 < Energy of MO: 8 unocc 1.466590e-01 3.990826e+00 < Energy of MO: 9 unocc 1.509169e-01 4.106690e+00 < Energy of MO: 10 unocc 1.540596e-01 4.192209e+00 < Energy of MO: 11 unocc 1.736638e-01 4.725671e+00 < Energy of MO: 12 unocc 1.783192e-01 4.852351e+00 < Energy of MO: 13 unocc 1.839949e-01 5.006797e+00 > Energy of MO: 0 occ -3.495133e+00 -9.510817e+01 > Energy of MO: 1 occ -3.054185e+00 -8.310928e+01 > Energy of MO: 2 occ -2.775202e+00 -7.551770e+01 > Energy of MO: 3 occ -2.773383e+00 -7.546819e+01 > Energy of MO: 4 occ -2.678736e+00 -7.289271e+01 > Energy of MO: 5 occ -2.620107e+00 -7.129731e+01 > Energy of MO: 6 occ -2.552995e+00 -6.947108e+01 > Energy of MO: 7 unocc -2.493133e+00 -6.784216e+01 > Energy of MO: 8 unocc -2.473061e+00 -6.729594e+01 > Energy of MO: 9 unocc -2.471075e+00 -6.724191e+01 > Energy of MO: 10 unocc -2.408762e+00 -6.554626e+01 > Energy of MO: 11 unocc -2.068815e+00 -5.629578e+01 > Energy of MO: 12 unocc -2.012526e+00 -5.476405e+01 > Energy of MO: 13 unocc -1.993195e+00 -5.423803e+01 < Electronic energy(SCF): -1.212598e+01 -3.299673e+02 > Electronic energy(SCF): 4.053807e+00 1.103106e+02 < Core repulsion energy: 2.185430e+01 5.946906e+02 > Core repulsion energy: 2.178028e+01 5.926764e+02 < Total Dipole moment(SCF): -1.733918e-02 -3.246764e-02 -1.352731e-02 3.921457e-02 -4.407180e-02 -8.252453e-02 -3.438299e-02 9.967352e-02 > Total Dipole moment(SCF): 6.624063e+00 -1.662891e-01 -1.819903e-02 6.626175e+00 1.683669e+01 -4.226649e-01 -4.625733e-02 1.684206e+01 < Electronic Dipole moment(SCF): 1.026395e-02 -2.133166e-02 5.286962e-04 2.367843e-02 2.608836e-02 -5.421969e-02 1.343812e-03 6.018458e-02 > Electronic Dipole moment(SCF): 6.656319e+00 -1.545398e-01 -4.090914e-03 6.658114e+00 1.691868e+01 -3.928011e-01 -1.039807e-02 1.692324e+01 < Core Dipole moment: -2.760313e-02 -1.113598e-02 -1.405600e-02 3.291677e-02 -7.016016e-02 -2.830484e-02 -3.572680e-02 8.366610e-02 > Core Dipole moment: -3.225618e-02 -1.174931e-02 -1.410812e-02 3.711532e-02 -8.198705e-02 -2.986378e-02 -3.585926e-02 9.433774e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.173903e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.159471e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 4.160034e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 3.676457e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 3.744247e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 3.752117e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 3.743732e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 4.257148e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -6.910285e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.533739e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 > Dimension of the expansion vectors reaches to the dimension of the CIS-matrix. > Hence, we go to the Direct-CIS. > ====== DONE: Davidson-CIS ===== < Davidson for PM3-CIS met convergence criterion(^^b > ====== START: Direct-CIS ===== < ====== DONE: Davidson-CIS ===== > ====== DONE: Direct-CIS ===== < Excitation energies: 1 2.692289e-01 7.326150e+00 6.100144e-01 (6 -> 8) < Excitation energies: 2 2.853470e-01 7.764750e+00 -8.579288e-01 (6 -> 7) < Excitation energies: 3 2.895452e-01 7.878989e+00 -7.919356e-01 (5 -> 7) < Excitation energies: 4 2.934296e-01 7.984689e+00 -7.680278e-01 (6 -> 10) > Excitation energies: 1 -5.256607e-02 -1.430407e+00 1.220419e-03 (6 -> 7) > Excitation energies: 2 -3.680751e-02 -1.001591e+00 2.974951e-02 (6 -> 7) > Excitation energies: 3 -1.874819e-02 -5.101684e-01 2.572044e-02 (6 -> 8) > Excitation energies: 4 2.667123e-02 7.257668e-01 9.729429e-01 (6 -> 7) < Total dipole moment: 0 -1.733918e-02 -3.246764e-02 -1.352731e-02 3.921457e-02 -4.407180e-02 -8.252453e-02 -3.438299e-02 9.967352e-02 < Total dipole moment: 1 -2.466051e-02 -8.121135e-02 -1.670149e-02 8.650066e-02 -6.268078e-02 -2.064187e-01 -4.245096e-02 2.198628e-01 < Total dipole moment: 2 -3.778682e-02 -3.810563e-02 -3.480900e-02 6.396522e-02 -9.604454e-02 -9.685486e-02 -8.847567e-02 1.625834e-01 < Total dipole moment: 3 -9.032239e-02 -5.070303e-02 -3.972234e-02 1.109360e-01 -2.295767e-01 -1.288743e-01 -1.009641e-01 2.819712e-01 < Total dipole moment: 4 1.036462e-01 8.402308e-02 2.368313e-02 1.355112e-01 2.634423e-01 2.135654e-01 6.019652e-02 3.444353e-01 > Total dipole moment: 0 6.624063e+00 -1.662891e-01 -1.819903e-02 6.626175e+00 1.683669e+01 -4.226649e-01 -4.625733e-02 1.684206e+01 > Total dipole moment: 1 6.624064e+00 -1.662891e-01 -1.819902e-02 6.626176e+00 1.683670e+01 -4.226649e-01 -4.625731e-02 1.684206e+01 > Total dipole moment: 2 6.624965e+00 -1.662942e-01 -1.819358e-02 6.627077e+00 1.683899e+01 -4.226777e-01 -4.624349e-02 1.684435e+01 > Total dipole moment: 3 6.624897e+00 -1.663110e-01 -1.820512e-02 6.627009e+00 1.683881e+01 -4.227204e-01 -4.627281e-02 1.684418e+01 > Total dipole moment: 4 7.585499e+00 -1.716090e-01 -1.234403e-02 7.587450e+00 1.928042e+01 -4.361866e-01 -3.137539e-02 1.928538e+01 < Electronic dipole moment: 0 1.026395e-02 -2.133166e-02 5.286962e-04 2.367843e-02 2.608836e-02 -5.421969e-02 1.343812e-03 6.018458e-02 < Electronic dipole moment: 1 2.942613e-03 -7.007537e-02 -2.645487e-03 7.018700e-02 7.479379e-03 -1.781139e-01 -6.724158e-03 1.783976e-01 < Electronic dipole moment: 2 -1.018370e-02 -2.696965e-02 -2.075300e-02 3.552121e-02 -2.588438e-02 -6.855002e-02 -5.274887e-02 9.028594e-02 < Electronic dipole moment: 3 -6.271926e-02 -3.956705e-02 -2.566634e-02 7.847305e-02 -1.594165e-01 -1.005694e-01 -6.523734e-02 1.994586e-01 < Electronic dipole moment: 4 1.312493e-01 9.515906e-02 3.773913e-02 1.664508e-01 3.336025e-01 2.418703e-01 9.592332e-02 4.230758e-01 > Electronic dipole moment: 0 6.656319e+00 -1.545398e-01 -4.090914e-03 6.658114e+00 1.691868e+01 -3.928011e-01 -1.039807e-02 1.692324e+01 > Electronic dipole moment: 1 6.656320e+00 -1.545398e-01 -4.090905e-03 6.658115e+00 1.691868e+01 -3.928011e-01 -1.039804e-02 1.692324e+01 > Electronic dipole moment: 2 6.657221e+00 -1.545449e-01 -4.085466e-03 6.659016e+00 1.692097e+01 -3.928140e-01 -1.038422e-02 1.692553e+01 > Electronic dipole moment: 3 6.657153e+00 -1.545616e-01 -4.097005e-03 6.658949e+00 1.692080e+01 -3.928566e-01 -1.041355e-02 1.692536e+01 > Electronic dipole moment: 4 7.617755e+00 -1.598596e-01 1.764090e-03 7.619433e+00 1.936241e+01 -4.063228e-01 4.483871e-03 1.936667e+01 < Transition dipole moment: 0 -> 1 1.128250e-01 1.551858e-01 2.547975e-02 1.935493e-01 2.867727e-01 3.944431e-01 6.476308e-02 4.919534e-01 < Transition dipole moment: 0 -> 2 -3.476028e-02 -6.415533e-02 -1.359962e+00 1.361918e+00 -8.835183e-02 -1.630666e-01 -3.456679e+00 3.461651e+00 < Transition dipole moment: 0 -> 3 1.611139e-01 1.345788e+00 -7.302800e-02 1.357364e+00 4.095108e-01 3.420652e+00 -1.856187e-01 3.450075e+00 < Transition dipole moment: 0 -> 4 1.674098e-03 8.951248e-02 1.309264e-01 1.586096e-01 4.255134e-03 2.275181e-01 3.327817e-01 4.031454e-01 > Transition dipole moment: 0 -> 1 -1.434760e-03 2.074512e-05 -2.857547e-06 1.434913e-03 -3.646796e-03 5.272885e-05 -7.263161e-06 3.647185e-03 > Transition dipole moment: 0 -> 2 -3.491835e-02 4.589683e-04 -3.369642e-04 3.492300e-02 -8.875362e-02 1.166581e-03 -8.564778e-04 8.876542e-02 > Transition dipole moment: 0 -> 3 -1.036646e-02 -7.573680e-05 -4.000264e-03 1.111176e-02 -2.634891e-02 -1.925038e-04 -1.016766e-02 2.824329e-02 > Transition dipole moment: 0 -> 4 -1.144037e+00 1.686865e-02 -6.518324e-03 1.144180e+00 -2.907853e+00 4.287585e-02 -1.656793e-02 2.908217e+00 < Core kinetic: 4.078713e-05 1.109883e-03 < Core repulsion: 2.185430e+01 5.946906e+02 > Core kinetic: 5.138455e-02 1.398256e+00 > Core repulsion: 2.178028e+01 5.926764e+02 < (inc. core rep.): -1.185675e+01 -3.226411e+02 < Total: -1.185671e+01 -3.226400e+02 < Error: -1.885590e-07 -5.130991e-06 > (inc. core rep.): 4.001241e+00 1.088802e+02 > Total: 4.052626e+00 1.102784e+02 > Error: 3.836301e-02 1.043919e+00 < Atom coordinates: 0 C 1.176790e-04 3.773446e-02 -1.146945e-05 6.227304e-05 1.996822e-02 -6.069371e-06 < Atom coordinates: 1 C 2.822745e+00 -2.831103e-02 3.779761e-03 1.493732e+00 -1.498155e-02 2.000163e-03 < Atom coordinates: 2 H -6.617720e-01 1.967790e+00 1.882153e-03 -3.501946e-01 1.041310e+00 9.959925e-04 < Atom coordinates: 3 H -6.957649e-01 -9.834569e-01 -1.738328e+00 -3.681829e-01 -5.204230e-01 -9.198835e-01 < Atom coordinates: 4 H -6.994238e-01 -9.841134e-01 1.703694e+00 -3.701191e-01 -5.207704e-01 9.015561e-01 < Atom coordinates: 5 H 3.499859e+00 9.826353e-01 -1.702087e+00 1.852045e+00 5.199882e-01 -9.007055e-01 < Atom coordinates: 6 H 3.458500e+00 9.901936e-01 1.719663e+00 1.830159e+00 5.239879e-01 9.100064e-01 < Atom coordinates: 7 H 3.515191e+00 -1.965757e+00 1.799111e-06 1.860159e+00 -1.040234e+00 9.520485e-07 > Atom coordinates: 0 C -1.117610e-04 3.788192e-02 -4.209661e-06 -5.914136e-05 2.004625e-02 -2.227657e-06 > Atom coordinates: 1 C 2.823562e+00 -2.838105e-02 3.779081e-03 1.494164e+00 -1.501861e-02 1.999803e-03 > Atom coordinates: 2 H -6.700427e-01 1.978077e+00 1.837521e-03 -3.545713e-01 1.046753e+00 9.723740e-04 > Atom coordinates: 3 H -7.044915e-01 -9.892403e-01 -1.746854e+00 -3.728008e-01 -5.234834e-01 -9.243951e-01 > Atom coordinates: 4 H -7.082328e-01 -9.900091e-01 1.712095e+00 -3.747807e-01 -5.238902e-01 9.060015e-01 > Atom coordinates: 5 H 3.506189e+00 9.910419e-01 -1.716078e+00 1.855395e+00 5.244368e-01 -9.081094e-01 > Atom coordinates: 6 H 3.464519e+00 9.986510e-01 1.733757e+00 1.833345e+00 5.284633e-01 9.174645e-01 > Atom coordinates: 7 H 3.521644e+00 -1.982151e+00 -9.336446e-06 1.863574e+00 -1.048909e+00 -4.940634e-06 < Center of Mass: 1.409688e+00 4.008518e-03 9.965599e-04 7.459748e-01 2.121216e-03 5.273568e-04 > Center of Mass: 1.409688e+00 4.008507e-03 9.965589e-04 7.459748e-01 2.121210e-03 5.273563e-04 < Atom momenta: 0 C 5.979785e-03 -3.049044e-03 -5.825173e-04 4.982577e-01 -2.540576e-01 -4.853749e-02 < Atom momenta: 1 C -6.517221e-03 1.770023e-03 1.566761e-05 -5.430389e-01 1.474849e-01 1.305483e-03 < Atom momenta: 2 H -1.566904e-03 1.686446e-03 -3.220021e-05 -1.305603e-01 1.405209e-01 -2.683041e-03 < Atom momenta: 3 H -6.681439e-04 6.205440e-04 9.380304e-04 -5.567221e-02 5.170602e-02 7.816015e-02 < Atom momenta: 4 H -9.597795e-04 2.388548e-04 -3.535779e-04 -7.997237e-02 1.990226e-02 -2.946141e-02 < Atom momenta: 5 H 1.171455e-03 -9.528314e-05 -4.374301e-05 9.760991e-02 -7.939342e-03 -3.644829e-03 < Atom momenta: 6 H 1.281946e-03 -9.801881e-05 5.066111e-05 1.068165e-01 -8.167289e-03 4.221271e-03 < Atom momenta: 7 H 1.278863e-03 -1.073522e-03 7.679314e-06 1.065596e-01 -8.944983e-02 6.398688e-04 > Atom momenta: 0 C -5.586908e-03 4.457925e-03 -2.085955e-04 -4.655218e-01 3.714507e-01 -1.738095e-02 > Atom momenta: 1 C 3.496967e-02 -1.793085e-03 -1.884062e-05 2.913802e+00 -1.494064e-01 -1.569870e-03 > Atom momenta: 2 H -3.678109e-02 4.537864e-02 -2.215049e-04 -3.064736e+00 3.781115e+00 -1.845661e-02 > Atom momenta: 3 H -3.783223e-02 -2.396619e-02 -3.529466e-02 -3.152321e+00 -1.996951e+00 -2.940881e+00 > Atom momenta: 4 H -3.847302e-02 -2.482047e-02 3.534037e-02 -3.205714e+00 -2.068133e+00 2.944690e+00 > Atom momenta: 5 H 2.809640e-02 3.567593e-02 -5.957778e-02 2.341095e+00 2.972650e+00 -4.964240e+00 > Atom momenta: 6 H 2.688380e-02 3.589014e-02 6.002131e-02 2.240058e+00 2.990499e+00 5.001197e+00 > Atom momenta: 7 H 2.872338e-02 -7.082289e-02 -4.030166e-05 2.393338e+00 -5.901225e+00 -3.358083e-03 MPI processes: 1 MKL_NUM_THREADS:2 OMP_NUM_THREADS:2 command: ../src/molds < c2h6_pm3_davidsonCIS_singlet_force.in > temp.dat command: diff c2h6_pm3_davidsonCIS_singlet_force.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < Energy of MO: 0 occ -1.267346e+00 -3.448652e+01 < Energy of MO: 1 occ -8.274441e-01 -2.251608e+01 < Energy of MO: 2 occ -5.676823e-01 -1.544755e+01 < Energy of MO: 3 occ -5.623206e-01 -1.530165e+01 < Energy of MO: 4 occ -4.990213e-01 -1.357917e+01 < Energy of MO: 5 occ -4.428108e-01 -1.204959e+01 < Energy of MO: 6 occ -4.364713e-01 -1.187708e+01 < Energy of MO: 7 unocc 1.458240e-01 3.968104e+00 < Energy of MO: 8 unocc 1.466731e-01 3.991211e+00 < Energy of MO: 9 unocc 1.509548e-01 4.107723e+00 < Energy of MO: 10 unocc 1.540652e-01 4.192360e+00 < Energy of MO: 11 unocc 1.736394e-01 4.725006e+00 < Energy of MO: 12 unocc 1.783150e-01 4.852237e+00 < Energy of MO: 13 unocc 1.840269e-01 5.007667e+00 > Energy of MO: 0 occ -3.510045e+00 -9.551394e+01 > Energy of MO: 1 occ -3.065410e+00 -8.341473e+01 > Energy of MO: 2 occ -2.785450e+00 -7.579655e+01 > Energy of MO: 3 occ -2.783610e+00 -7.574649e+01 > Energy of MO: 4 occ -2.689211e+00 -7.317775e+01 > Energy of MO: 5 occ -2.630753e+00 -7.158701e+01 > Energy of MO: 6 occ -2.562924e+00 -6.974127e+01 > Energy of MO: 7 unocc -2.502274e+00 -6.809087e+01 > Energy of MO: 8 unocc -2.483355e+00 -6.757607e+01 > Energy of MO: 9 unocc -2.481353e+00 -6.752159e+01 > Energy of MO: 10 unocc -2.419834e+00 -6.584756e+01 > Energy of MO: 11 unocc -2.080647e+00 -5.661773e+01 > Energy of MO: 12 unocc -2.024323e+00 -5.508507e+01 > Energy of MO: 13 unocc -2.005299e+00 -5.456740e+01 < Electronic energy(SCF): -1.212596e+01 -3.299667e+02 > Electronic energy(SCF): 4.144028e+00 1.127656e+02 < Total Dipole moment(SCF): -1.756247e-02 -3.270272e-02 -1.363573e-02 3.954543e-02 -4.463936e-02 -8.312204e-02 -3.465858e-02 1.005145e-01 > Total Dipole moment(SCF): 6.569508e+00 -1.642166e-01 -1.821230e-02 6.571585e+00 1.669803e+01 -4.173971e-01 -4.629105e-02 1.670331e+01 < Electronic Dipole moment(SCF): 1.012444e-02 -2.136713e-02 5.086683e-04 2.364989e-02 2.573377e-02 -5.430985e-02 1.292906e-03 6.011205e-02 > Electronic Dipole moment(SCF): 6.597195e+00 -1.528810e-01 -4.067894e-03 6.598967e+00 1.676840e+01 -3.885849e-01 -1.033956e-02 1.677291e+01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.174044e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.159704e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 4.160154e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 3.677095e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 3.744781e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 3.752872e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 3.744436e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 4.258139e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -6.642274e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.524534e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 > Dimension of the expansion vectors reaches to the dimension of the CIS-matrix. > Hence, we go to the Direct-CIS. > ====== DONE: Davidson-CIS ===== < Davidson for PM3-CIS met convergence criterion(^^b > ====== START: Direct-CIS ===== < ====== DONE: Davidson-CIS ===== > ====== DONE: Direct-CIS ===== < Excitation energies: 1 2.692493e-01 7.326706e+00 6.090878e-01 (6 -> 8) < Excitation energies: 2 2.853618e-01 7.765152e+00 -8.573696e-01 (6 -> 7) < Excitation energies: 3 2.895809e-01 7.879962e+00 -7.894735e-01 (5 -> 7) < Excitation energies: 4 2.934327e-01 7.984775e+00 -7.664219e-01 (6 -> 10) > Excitation energies: 1 -5.303959e-02 -1.443292e+00 1.214425e-03 (6 -> 7) > Excitation energies: 2 -3.826123e-02 -1.041149e+00 2.816008e-02 (6 -> 7) > Excitation energies: 3 -1.758898e-02 -4.786244e-01 1.979767e-02 (6 -> 8) > Excitation energies: 4 2.750948e-02 7.485770e-01 9.723150e-01 (6 -> 7) < Total dipole moment: 0 -1.756247e-02 -3.270272e-02 -1.363573e-02 3.954543e-02 -4.463936e-02 -8.312204e-02 -3.465858e-02 1.005145e-01 < Total dipole moment: 1 -2.481911e-02 -8.193953e-02 -1.653058e-02 8.719710e-02 -6.308389e-02 -2.082695e-01 -4.201655e-02 2.216330e-01 < Total dipole moment: 2 -3.897313e-02 -3.848382e-02 -3.566963e-02 6.536231e-02 -9.905983e-02 -9.781612e-02 -9.066318e-02 1.661344e-01 < Total dipole moment: 3 -9.143994e-02 -5.150514e-02 -4.032905e-02 1.124299e-01 -2.324172e-01 -1.309130e-01 -1.025062e-01 2.857683e-01 < Total dipole moment: 4 1.043005e-01 8.521570e-02 2.357815e-02 1.367342e-01 2.651054e-01 2.165968e-01 5.992969e-02 3.475437e-01 > Total dipole moment: 0 6.569508e+00 -1.642166e-01 -1.821230e-02 6.571585e+00 1.669803e+01 -4.173971e-01 -4.629105e-02 1.670331e+01 > Total dipole moment: 1 6.569509e+00 -1.642166e-01 -1.821229e-02 6.571587e+00 1.669803e+01 -4.173971e-01 -4.629102e-02 1.670331e+01 > Total dipole moment: 2 6.570293e+00 -1.642197e-01 -1.820739e-02 6.572370e+00 1.670002e+01 -4.174050e-01 -4.627859e-02 1.670530e+01 > Total dipole moment: 3 6.570034e+00 -1.642295e-01 -1.821570e-02 6.572111e+00 1.669936e+01 -4.174297e-01 -4.629970e-02 1.670464e+01 > Total dipole moment: 4 7.501746e+00 -1.678247e-01 -1.234017e-02 7.503633e+00 1.906754e+01 -4.265680e-01 -3.136559e-02 1.907234e+01 < Electronic dipole moment: 0 1.012444e-02 -2.136713e-02 5.086683e-04 2.364989e-02 2.573377e-02 -5.430985e-02 1.292906e-03 6.011205e-02 < Electronic dipole moment: 1 2.867807e-03 -7.060394e-02 -2.386179e-03 7.070244e-02 7.289239e-03 -1.794574e-01 -6.065063e-03 1.797077e-01 < Electronic dipole moment: 2 -1.128621e-02 -2.714823e-02 -2.152523e-02 3.643817e-02 -2.868670e-02 -6.900394e-02 -5.471169e-02 9.261662e-02 < Electronic dipole moment: 3 -6.375303e-02 -4.016955e-02 -2.618465e-02 7.977266e-02 -1.620441e-01 -1.021008e-01 -6.655475e-02 2.027619e-01 < Electronic dipole moment: 4 1.319874e-01 9.655129e-02 3.772255e-02 1.678267e-01 3.354786e-01 2.454089e-01 9.588117e-02 4.265731e-01 > Electronic dipole moment: 0 6.597195e+00 -1.528810e-01 -4.067894e-03 6.598967e+00 1.676840e+01 -3.885849e-01 -1.033956e-02 1.677291e+01 > Electronic dipole moment: 1 6.597196e+00 -1.528811e-01 -4.067885e-03 6.598969e+00 1.676840e+01 -3.885850e-01 -1.033953e-02 1.677291e+01 > Electronic dipole moment: 2 6.597980e+00 -1.528841e-01 -4.062993e-03 6.599752e+00 1.677040e+01 -3.885928e-01 -1.032710e-02 1.677490e+01 > Electronic dipole moment: 3 6.597721e+00 -1.528939e-01 -4.071300e-03 6.599493e+00 1.676974e+01 -3.886176e-01 -1.034821e-02 1.677424e+01 > Electronic dipole moment: 4 7.529433e+00 -1.564891e-01 1.804232e-03 7.531059e+00 1.913791e+01 -3.977558e-01 4.585901e-03 1.914205e+01 < Transition dipole moment: 0 -> 1 1.118444e-01 1.561784e-01 2.573410e-02 1.938121e-01 2.842803e-01 3.969660e-01 6.540957e-02 4.926212e-01 < Transition dipole moment: 0 -> 2 -3.500864e-02 -6.457830e-02 -1.359872e+00 1.361854e+00 -8.898311e-02 -1.641417e-01 -3.456449e+00 3.461489e+00 < Transition dipole moment: 0 -> 3 1.620835e-01 1.345262e+00 -7.365429e-02 1.356992e+00 4.119753e-01 3.419316e+00 -1.872106e-01 3.449129e+00 < Transition dipole moment: 0 -> 4 1.749100e-03 9.050793e-02 1.317183e-01 1.598263e-01 4.445770e-03 2.300483e-01 3.347945e-01 4.062380e-01 > Transition dipole moment: 0 -> 1 -1.439809e-03 1.999898e-05 -3.105492e-06 1.439951e-03 -3.659630e-03 5.083233e-05 -7.893375e-06 3.659991e-03 > Transition dipole moment: 0 -> 2 -3.333316e-02 4.193204e-04 -3.371033e-04 3.333750e-02 -8.472446e-02 1.065806e-03 -8.568314e-04 8.473550e-02 > Transition dipole moment: 0 -> 3 -1.078189e-02 -7.811557e-05 -3.193556e-03 1.124517e-02 -2.740482e-02 -1.985500e-04 -8.117212e-03 2.858239e-02 > Transition dipole moment: 0 -> 4 -1.152947e+00 1.628560e-02 -6.981784e-03 1.153083e+00 -2.930500e+00 4.139388e-02 -1.774593e-02 2.930846e+00 < (inc. core rep.): -1.185671e+01 -3.226400e+02 < Total: -1.185671e+01 -3.226400e+02 > (inc. core rep.): 4.090989e+00 1.113224e+02 > Total: 4.090989e+00 1.113224e+02 < Energy of MO: 0 occ -1.267345e+00 -3.448648e+01 < Energy of MO: 1 occ -8.274435e-01 -2.251606e+01 < Energy of MO: 2 occ -5.676809e-01 -1.544751e+01 < Energy of MO: 3 occ -5.623204e-01 -1.530164e+01 < Energy of MO: 4 occ -4.990232e-01 -1.357922e+01 < Energy of MO: 5 occ -4.428092e-01 -1.204955e+01 < Energy of MO: 6 occ -4.364708e-01 -1.187707e+01 < Energy of MO: 7 unocc 1.458237e-01 3.968097e+00 < Energy of MO: 8 unocc 1.466727e-01 3.991199e+00 < Energy of MO: 9 unocc 1.509535e-01 4.107686e+00 < Energy of MO: 10 unocc 1.540650e-01 4.192356e+00 < Energy of MO: 11 unocc 1.736402e-01 4.725029e+00 < Energy of MO: 12 unocc 1.783152e-01 4.852242e+00 < Energy of MO: 13 unocc 1.840257e-01 5.007633e+00 > Energy of MO: 0 occ -3.509450e+00 -9.549775e+01 > Energy of MO: 1 occ -3.064964e+00 -8.340258e+01 > Energy of MO: 2 occ -2.785042e+00 -7.578547e+01 > Energy of MO: 3 occ -2.783203e+00 -7.573542e+01 > Energy of MO: 4 occ -2.688795e+00 -7.316641e+01 > Energy of MO: 5 occ -2.630331e+00 -7.157551e+01 > Energy of MO: 6 occ -2.562529e+00 -6.973052e+01 > Energy of MO: 7 unocc -2.501910e+00 -6.808099e+01 > Energy of MO: 8 unocc -2.482945e+00 -6.756492e+01 > Energy of MO: 9 unocc -2.480944e+00 -6.751046e+01 > Energy of MO: 10 unocc -2.419395e+00 -6.583560e+01 > Energy of MO: 11 unocc -2.080176e+00 -5.660492e+01 > Energy of MO: 12 unocc -2.023853e+00 -5.507229e+01 > Energy of MO: 13 unocc -2.004817e+00 -5.455429e+01 < Electronic energy(SCF): -1.212596e+01 -3.299668e+02 > Electronic energy(SCF): 4.140428e+00 1.126677e+02 < Core repulsion energy: 2.185487e+01 5.947059e+02 > Core repulsion energy: 2.185189e+01 5.946248e+02 < Total Dipole moment(SCF): -1.755280e-02 -3.269217e-02 -1.363068e-02 3.953067e-02 -4.461477e-02 -8.309522e-02 -3.464575e-02 1.004770e-01 > Total Dipole moment(SCF): 6.571679e+00 -1.642990e-01 -1.820391e-02 6.573758e+00 1.670355e+01 -4.176066e-01 -4.626973e-02 1.670883e+01 < Electronic Dipole moment(SCF): 1.013076e-02 -2.136458e-02 5.101794e-04 2.365032e-02 2.574983e-02 -5.430335e-02 1.296747e-03 6.011314e-02 > Electronic Dipole moment(SCF): 6.599549e+00 -1.529470e-01 -4.060994e-03 6.601322e+00 1.677438e+01 -3.887525e-01 -1.032202e-02 1.677889e+01 < Core Dipole moment: -2.768356e-02 -1.132759e-02 -1.414086e-02 3.308561e-02 -7.036460e-02 -2.879186e-02 -3.594249e-02 8.409525e-02 > Core Dipole moment: -2.786938e-02 -1.135208e-02 -1.414292e-02 3.325047e-02 -7.083690e-02 -2.885412e-02 -3.594771e-02 8.451429e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.174067e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.159680e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 4.160278e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 3.677093e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 3.744814e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 3.752806e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 3.744385e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 4.258093e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -6.652898e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.524904e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 > Dimension of the expansion vectors reaches to the dimension of the CIS-matrix. > Hence, we go to the Direct-CIS. > ====== DONE: Davidson-CIS ===== < Davidson for PM3-CIS met convergence criterion(^^b > ====== START: Direct-CIS ===== < ====== DONE: Davidson-CIS ===== > ====== DONE: Direct-CIS ===== < Excitation energies: 1 2.692487e-01 7.326689e+00 6.091372e-01 (6 -> 8) < Excitation energies: 2 2.853613e-01 7.765139e+00 -8.574046e-01 (6 -> 7) < Excitation energies: 3 2.895797e-01 7.879927e+00 -7.895937e-01 (5 -> 7) < Excitation energies: 4 2.934328e-01 7.984775e+00 -7.664853e-01 (6 -> 10) > Excitation energies: 1 -5.302059e-02 -1.442775e+00 1.215672e-03 (6 -> 7) > Excitation energies: 2 -3.820453e-02 -1.039607e+00 2.822689e-02 (6 -> 7) > Excitation energies: 3 -1.763534e-02 -4.798860e-01 2.004123e-02 (6 -> 8) > Excitation energies: 4 2.747662e-02 7.476828e-01 9.723402e-01 (6 -> 7) < Total dipole moment: 0 -1.755280e-02 -3.269217e-02 -1.363068e-02 3.953067e-02 -4.461477e-02 -8.309522e-02 -3.464575e-02 1.004770e-01 < Total dipole moment: 1 -2.481385e-02 -8.190974e-02 -1.653884e-02 8.716918e-02 -6.307054e-02 -2.081938e-01 -4.203756e-02 2.215620e-01 < Total dipole moment: 2 -3.891686e-02 -3.846568e-02 -3.562744e-02 6.529506e-02 -9.891682e-02 -9.777003e-02 -9.055593e-02 1.659635e-01 < Total dipole moment: 3 -9.139062e-02 -5.146858e-02 -4.029953e-02 1.123624e-01 -2.322918e-01 -1.308201e-01 -1.024312e-01 2.855968e-01 < Total dipole moment: 4 1.042771e-01 8.517004e-02 2.358373e-02 1.366888e-01 2.650459e-01 2.164807e-01 5.994387e-02 3.474284e-01 > Total dipole moment: 0 6.571679e+00 -1.642990e-01 -1.820391e-02 6.573758e+00 1.670355e+01 -4.176066e-01 -4.626973e-02 1.670883e+01 > Total dipole moment: 1 6.571681e+00 -1.642990e-01 -1.820390e-02 6.573760e+00 1.670355e+01 -4.176066e-01 -4.626971e-02 1.670883e+01 > Total dipole moment: 2 6.572469e+00 -1.643022e-01 -1.819898e-02 6.574548e+00 1.670555e+01 -4.176146e-01 -4.625721e-02 1.671084e+01 > Total dipole moment: 3 6.572216e+00 -1.643122e-01 -1.820741e-02 6.574295e+00 1.670491e+01 -4.176400e-01 -4.627863e-02 1.671019e+01 > Total dipole moment: 4 7.505072e+00 -1.679808e-01 -1.233031e-02 7.506961e+00 1.907599e+01 -4.269646e-01 -3.134052e-02 1.908080e+01 < Electronic dipole moment: 0 1.013076e-02 -2.136458e-02 5.101794e-04 2.365032e-02 2.574983e-02 -5.430335e-02 1.296747e-03 6.011314e-02 < Electronic dipole moment: 1 2.869705e-03 -7.058215e-02 -2.397983e-03 7.068116e-02 7.294064e-03 -1.794020e-01 -6.095066e-03 1.796536e-01 < Electronic dipole moment: 2 -1.123331e-02 -2.713810e-02 -2.148658e-02 3.639143e-02 -2.855222e-02 -6.897817e-02 -5.461344e-02 9.249781e-02 < Electronic dipole moment: 3 -6.370706e-02 -4.014099e-02 -2.615867e-02 7.971301e-02 -1.619272e-01 -1.020282e-01 -6.648872e-02 2.026103e-01 < Electronic dipole moment: 4 1.319606e-01 9.649763e-02 3.772459e-02 1.677753e-01 3.354105e-01 2.452726e-01 9.588636e-02 4.264423e-01 > Electronic dipole moment: 0 6.599549e+00 -1.529470e-01 -4.060994e-03 6.601322e+00 1.677438e+01 -3.887525e-01 -1.032202e-02 1.677889e+01 > Electronic dipole moment: 1 6.599550e+00 -1.529470e-01 -4.060985e-03 6.601324e+00 1.677439e+01 -3.887525e-01 -1.032200e-02 1.677889e+01 > Electronic dipole moment: 2 6.600339e+00 -1.529501e-01 -4.056068e-03 6.602112e+00 1.677639e+01 -3.887605e-01 -1.030950e-02 1.678090e+01 > Electronic dipole moment: 3 6.600085e+00 -1.529601e-01 -4.064495e-03 6.601859e+00 1.677575e+01 -3.887859e-01 -1.033092e-02 1.678026e+01 > Electronic dipole moment: 4 7.532941e+00 -1.566287e-01 1.812609e-03 7.534569e+00 1.914683e+01 -3.981105e-01 4.607194e-03 1.915097e+01 < Transition dipole moment: 0 -> 1 1.118800e-01 1.561396e-01 2.572400e-02 1.938000e-01 2.843708e-01 3.968674e-01 6.538389e-02 4.925906e-01 < Transition dipole moment: 0 -> 2 -3.499928e-02 -6.456249e-02 -1.359875e+00 1.361857e+00 -8.895931e-02 -1.641015e-01 -3.456458e+00 3.461495e+00 < Transition dipole moment: 0 -> 3 1.620470e-01 1.345283e+00 -7.363024e-02 1.357007e+00 4.118824e-01 3.419370e+00 -1.871494e-01 3.449169e+00 < Transition dipole moment: 0 -> 4 1.745890e-03 9.046620e-02 1.316832e-01 1.597737e-01 4.437610e-03 2.299422e-01 3.347053e-01 4.061043e-01 > Transition dipole moment: 0 -> 1 -1.440834e-03 2.005146e-05 -3.101888e-06 1.440977e-03 -3.662235e-03 5.096573e-05 -7.884213e-06 3.662598e-03 > Transition dipole moment: 0 -> 2 -3.340172e-02 4.210415e-04 -3.373226e-04 3.340608e-02 -8.489872e-02 1.070181e-03 -8.573886e-04 8.490980e-02 > Transition dipole moment: 0 -> 3 -1.076436e-02 -7.793970e-05 -3.228219e-03 1.123828e-02 -2.736028e-02 -1.981030e-04 -8.205317e-03 2.856486e-02 > Transition dipole moment: 0 -> 4 -1.152616e+00 1.631400e-02 -6.964453e-03 1.152752e+00 -2.929658e+00 4.146606e-02 -1.770188e-02 2.930005e+00 < Core kinetic: 1.637064e-06 4.454713e-05 < Core repulsion: 2.185487e+01 5.947059e+02 > Core kinetic: 2.073752e-03 5.643012e-02 > Core repulsion: 2.185189e+01 5.946248e+02 < (inc. core rep.): -1.185671e+01 -3.226401e+02 < Total: -1.185671e+01 -3.226400e+02 < Error: -1.769128e-07 -4.814080e-06 > (inc. core rep.): 4.087408e+00 1.112249e+02 > Total: 4.089481e+00 1.112813e+02 > Error: 1.507187e-03 4.101297e-02 < Atom coordinates: 0 C 4.709086e-06 3.779212e-02 -4.591713e-07 2.491941e-06 1.999873e-02 -2.429830e-07 < Atom coordinates: 1 C 2.822868e+00 -2.834450e-02 3.779465e-03 1.493797e+00 -1.499926e-02 2.000007e-03 < Atom coordinates: 2 H -6.614189e-01 1.967410e+00 1.889422e-03 -3.500078e-01 1.041108e+00 9.998393e-04 < Atom coordinates: 3 H -6.956145e-01 -9.835966e-01 -1.738539e+00 -3.681033e-01 -5.204969e-01 -9.199953e-01 < Atom coordinates: 4 H -6.992077e-01 -9.841671e-01 1.703774e+00 -3.700048e-01 -5.207988e-01 9.015982e-01 < Atom coordinates: 5 H 3.499595e+00 9.826567e-01 -1.702077e+00 1.851906e+00 5.199995e-01 -9.007002e-01 < Atom coordinates: 6 H 3.458211e+00 9.902156e-01 1.719651e+00 1.830006e+00 5.239995e-01 9.100003e-01 < Atom coordinates: 7 H 3.514903e+00 -1.965514e+00 7.191282e-08 1.860006e+00 -1.040105e+00 3.805462e-08 > Atom coordinates: 0 C -4.535980e-06 3.779801e-02 -1.727175e-07 -2.400337e-06 2.000184e-02 -9.139814e-08 > Atom coordinates: 1 C 2.822901e+00 -2.834729e-02 3.779437e-03 1.493815e+00 -1.500074e-02 1.999992e-03 > Atom coordinates: 2 H -6.617502e-01 1.967823e+00 1.887633e-03 -3.501831e-01 1.041327e+00 9.988922e-04 > Atom coordinates: 3 H -6.959640e-01 -9.838286e-01 -1.738881e+00 -3.682883e-01 -5.206197e-01 -9.201764e-01 > Atom coordinates: 4 H -6.995605e-01 -9.844037e-01 1.704111e+00 -3.701915e-01 -5.209240e-01 9.017766e-01 > Atom coordinates: 5 H 3.499849e+00 9.829937e-01 -1.702638e+00 1.852040e+00 5.201778e-01 -9.009970e-01 > Atom coordinates: 6 H 3.458452e+00 9.905546e-01 1.720216e+00 1.830134e+00 5.241789e-01 9.102992e-01 > Atom coordinates: 7 H 3.515161e+00 -1.966171e+00 -3.699594e-07 1.860143e+00 -1.040453e+00 -1.957741e-07 < Atom momenta: 0 C 1.196909e-03 -6.113083e-04 -1.167013e-04 9.973088e-02 -5.093647e-02 -9.723982e-03 < Atom momenta: 1 C -1.304522e-03 3.547382e-04 3.137908e-06 -1.086976e-01 2.955810e-02 2.614620e-04 < Atom momenta: 2 H -3.139705e-04 3.386551e-04 -6.474179e-06 -2.616118e-02 2.821799e-02 -5.394524e-04 < Atom momenta: 3 H -1.336367e-04 1.242461e-04 1.879129e-04 -1.113510e-02 1.035264e-02 1.565760e-02 < Atom momenta: 4 H -1.920786e-04 4.772782e-05 -7.078814e-05 -1.600469e-02 3.976858e-03 -5.898329e-03 < Atom momenta: 5 H 2.344975e-04 -1.893661e-05 -8.940752e-06 1.953920e-02 -1.577868e-03 -7.449764e-04 < Atom momenta: 6 H 2.566181e-04 -1.948298e-05 1.031997e-05 2.138237e-02 -1.623393e-03 8.598979e-04 < Atom momenta: 7 H 2.561831e-04 -2.156393e-04 1.533549e-06 2.134612e-02 -1.796787e-02 1.277810e-04 > Atom momenta: 0 C -1.150913e-03 8.862088e-04 -4.373568e-05 -9.589829e-02 7.384218e-02 -3.644218e-03 > Atom momenta: 1 C 7.007835e-03 -3.565684e-04 -3.781031e-06 5.839186e-01 -2.971059e-02 -3.150495e-04 > Atom momenta: 2 H -7.377566e-03 9.139871e-03 -4.464364e-05 -6.147260e-01 7.615677e-01 -3.719873e-03 > Atom momenta: 3 H -7.585053e-03 -4.820936e-03 -7.103878e-03 -6.320146e-01 -4.016982e-01 -5.919213e-01 > Atom momenta: 4 H -7.714164e-03 -4.994006e-03 7.114984e-03 -6.427726e-01 -4.161190e-01 5.928467e-01 > Atom momenta: 5 H 5.645373e-03 7.163996e-03 -1.196402e-02 4.703933e-01 5.969305e-01 -9.968865e-01 > Atom momenta: 6 H 5.401707e-03 7.206708e-03 1.205297e-02 4.500901e-01 6.004895e-01 1.004298e+00 > Atom momenta: 7 H 5.772781e-03 -1.422527e-02 -7.895837e-06 4.810094e-01 -1.185302e+00 -6.579103e-04 < Energy of MO: 0 occ -1.267340e+00 -3.448636e+01 < Energy of MO: 1 occ -8.274415e-01 -2.251601e+01 < Energy of MO: 2 occ -5.676764e-01 -1.544738e+01 < Energy of MO: 3 occ -5.623196e-01 -1.530162e+01 < Energy of MO: 4 occ -4.990295e-01 -1.357939e+01 < Energy of MO: 5 occ -4.428038e-01 -1.204940e+01 < Energy of MO: 6 occ -4.364690e-01 -1.187702e+01 < Energy of MO: 7 unocc 1.458229e-01 3.968074e+00 < Energy of MO: 8 unocc 1.466710e-01 3.991154e+00 < Energy of MO: 9 unocc 1.509490e-01 4.107563e+00 < Energy of MO: 10 unocc 1.540644e-01 4.192339e+00 < Energy of MO: 11 unocc 1.736432e-01 4.725109e+00 < Energy of MO: 12 unocc 1.783157e-01 4.852257e+00 < Energy of MO: 13 unocc 1.840218e-01 5.007529e+00 > Energy of MO: 0 occ -3.507662e+00 -9.544912e+01 > Energy of MO: 1 occ -3.063622e+00 -8.336605e+01 > Energy of MO: 2 occ -2.783818e+00 -7.575214e+01 > Energy of MO: 3 occ -2.781981e+00 -7.570216e+01 > Energy of MO: 4 occ -2.687542e+00 -7.313234e+01 > Energy of MO: 5 occ -2.629061e+00 -7.154096e+01 > Energy of MO: 6 occ -2.561341e+00 -6.969820e+01 > Energy of MO: 7 unocc -2.500819e+00 -6.805129e+01 > Energy of MO: 8 unocc -2.481714e+00 -6.753141e+01 > Energy of MO: 9 unocc -2.479714e+00 -6.747700e+01 > Energy of MO: 10 unocc -2.418073e+00 -6.579964e+01 > Energy of MO: 11 unocc -2.078761e+00 -5.656642e+01 > Energy of MO: 12 unocc -2.022442e+00 -5.503389e+01 > Energy of MO: 13 unocc -2.003369e+00 -5.451487e+01 < Electronic energy(SCF): -1.212596e+01 -3.299668e+02 > Electronic energy(SCF): 4.129625e+00 1.123737e+02 < Core repulsion energy: 2.185480e+01 5.947040e+02 > Core repulsion energy: 2.184288e+01 5.943799e+02 < Total Dipole moment(SCF): -1.752533e-02 -3.266335e-02 -1.361729e-02 3.949003e-02 -4.454495e-02 -8.302197e-02 -3.461171e-02 1.003737e-01 > Total Dipole moment(SCF): 6.578201e+00 -1.645469e-01 -1.818947e-02 6.580284e+00 1.672012e+01 -4.182365e-01 -4.623303e-02 1.672542e+01 < Electronic Dipole moment(SCF): 1.014817e-02 -2.135974e-02 5.129543e-04 2.365348e-02 2.579408e-02 -5.429107e-02 1.303800e-03 6.012116e-02 > Electronic Dipole moment(SCF): 6.606618e+00 -1.531453e-01 -4.050993e-03 6.608394e+00 1.679235e+01 -3.892566e-01 -1.029660e-02 1.679687e+01 < Core Dipole moment: -2.767350e-02 -1.130360e-02 -1.413025e-02 3.306445e-02 -7.033903e-02 -2.873090e-02 -3.591551e-02 8.404147e-02 > Core Dipole moment: -2.841692e-02 -1.140160e-02 -1.413848e-02 3.372557e-02 -7.222862e-02 -2.897998e-02 -3.593644e-02 8.572187e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.174073e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.159646e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 4.160371e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 3.677045e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 3.744799e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 3.752700e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 3.744293e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 4.257983e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -6.684824e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.526014e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 > Dimension of the expansion vectors reaches to the dimension of the CIS-matrix. > Hence, we go to the Direct-CIS. > ====== DONE: Davidson-CIS ===== < Davidson for PM3-CIS met convergence criterion(^^b > ====== START: Direct-CIS ===== < ====== DONE: Davidson-CIS ===== > ====== DONE: Direct-CIS ===== < Excitation energies: 1 2.692462e-01 7.326622e+00 6.092490e-01 (6 -> 8) < Excitation energies: 2 2.853596e-01 7.765091e+00 -8.574730e-01 (6 -> 7) < Excitation energies: 3 2.895754e-01 7.879810e+00 -7.898905e-01 (5 -> 7) < Excitation energies: 4 2.934324e-01 7.984765e+00 -7.666801e-01 (6 -> 10) > Excitation energies: 1 -5.296334e-02 -1.441217e+00 1.218119e-03 (6 -> 7) > Excitation energies: 2 -3.803349e-02 -1.034952e+00 2.841251e-02 (6 -> 7) > Excitation energies: 3 -1.777442e-02 -4.836704e-01 2.076866e-02 (6 -> 8) > Excitation energies: 4 2.737765e-02 7.449899e-01 9.724159e-01 (6 -> 7) < Total dipole moment: 0 -1.752533e-02 -3.266335e-02 -1.361729e-02 3.949003e-02 -4.454495e-02 -8.302197e-02 -3.461171e-02 1.003737e-01 < Total dipole moment: 1 -2.479440e-02 -8.182268e-02 -1.655925e-02 8.708571e-02 -6.302108e-02 -2.079725e-01 -4.208943e-02 2.213499e-01 < Total dipole moment: 2 -3.877291e-02 -3.841954e-02 -3.552311e-02 6.512519e-02 -9.855092e-02 -9.765274e-02 -9.029075e-02 1.655318e-01 < Total dipole moment: 3 -9.125542e-02 -5.137085e-02 -4.022639e-02 1.121815e-01 -2.319482e-01 -1.305717e-01 -1.022453e-01 2.851369e-01 < Total dipole moment: 4 1.041996e-01 8.502881e-02 2.359739e-02 1.365441e-01 2.648491e-01 2.161217e-01 5.997860e-02 3.470606e-01 > Total dipole moment: 0 6.578201e+00 -1.645469e-01 -1.818947e-02 6.580284e+00 1.672012e+01 -4.182365e-01 -4.623303e-02 1.672542e+01 > Total dipole moment: 1 6.578203e+00 -1.645469e-01 -1.818946e-02 6.580286e+00 1.672013e+01 -4.182366e-01 -4.623301e-02 1.672542e+01 > Total dipole moment: 2 6.579005e+00 -1.645503e-01 -1.818448e-02 6.581087e+00 1.672216e+01 -4.182452e-01 -4.622035e-02 1.672746e+01 > Total dipole moment: 3 6.578772e+00 -1.645610e-01 -1.819327e-02 6.580855e+00 1.672157e+01 -4.182725e-01 -4.624268e-02 1.672687e+01 > Total dipole moment: 4 7.515065e+00 -1.684385e-01 -1.231418e-02 7.516962e+00 1.910139e+01 -4.281280e-01 -3.129953e-02 1.910622e+01 < Electronic dipole moment: 0 1.014817e-02 -2.135974e-02 5.129543e-04 2.365348e-02 2.579408e-02 -5.429107e-02 1.303800e-03 6.012116e-02 < Electronic dipole moment: 1 2.879104e-03 -7.051907e-02 -2.429004e-03 7.061961e-02 7.317954e-03 -1.792416e-01 -6.173915e-03 1.794972e-01 < Electronic dipole moment: 2 -1.109941e-02 -2.711593e-02 -2.139286e-02 3.627844e-02 -2.821188e-02 -6.892184e-02 -5.437524e-02 9.221061e-02 < Electronic dipole moment: 3 -6.358192e-02 -4.006724e-02 -2.609615e-02 7.955535e-02 -1.616092e-01 -1.018408e-01 -6.632980e-02 2.022096e-01 < Electronic dipole moment: 4 1.318731e-01 9.633241e-02 3.772764e-02 1.676121e-01 3.351881e-01 2.448526e-01 9.589411e-02 4.260276e-01 > Electronic dipole moment: 0 6.606618e+00 -1.531453e-01 -4.050993e-03 6.608394e+00 1.679235e+01 -3.892566e-01 -1.029660e-02 1.679687e+01 > Electronic dipole moment: 1 6.606620e+00 -1.531453e-01 -4.050984e-03 6.608396e+00 1.679236e+01 -3.892566e-01 -1.029658e-02 1.679687e+01 > Electronic dipole moment: 2 6.607421e+00 -1.531487e-01 -4.046002e-03 6.609197e+00 1.679439e+01 -3.892652e-01 -1.028391e-02 1.679891e+01 > Electronic dipole moment: 3 6.607189e+00 -1.531594e-01 -4.054788e-03 6.608965e+00 1.679380e+01 -3.892925e-01 -1.030625e-02 1.679832e+01 > Electronic dipole moment: 4 7.543482e+00 -1.570369e-01 1.824298e-03 7.545116e+00 1.917362e+01 -3.991480e-01 4.636903e-03 1.917778e+01 < Transition dipole moment: 0 -> 1 1.119984e-01 1.560199e-01 2.569334e-02 1.937679e-01 2.846715e-01 3.965631e-01 6.530598e-02 4.925090e-01 < Transition dipole moment: 0 -> 2 -3.496928e-02 -6.451189e-02 -1.359886e+00 1.361864e+00 -8.888307e-02 -1.639729e-01 -3.456486e+00 3.461515e+00 < Transition dipole moment: 0 -> 3 1.619297e-01 1.345347e+00 -7.355501e-02 1.357052e+00 4.115843e-01 3.419532e+00 -1.869582e-01 3.449283e+00 < Transition dipole moment: 0 -> 4 1.736620e-03 9.034608e-02 1.315873e-01 1.596266e-01 4.414048e-03 2.296369e-01 3.344617e-01 4.057305e-01 > Transition dipole moment: 0 -> 1 -1.442354e-03 2.017568e-05 -3.082101e-06 1.442499e-03 -3.666100e-03 5.128148e-05 -7.833921e-06 3.666467e-03 > Transition dipole moment: 0 -> 2 -3.358921e-02 4.257654e-04 -3.375567e-04 3.359360e-02 -8.537527e-02 1.082188e-03 -8.579838e-04 8.538643e-02 > Transition dipole moment: 0 -> 3 -1.071502e-02 -7.746637e-05 -3.330967e-03 1.122110e-02 -2.723488e-02 -1.968999e-04 -8.466475e-03 2.852119e-02 > Transition dipole moment: 0 -> 4 -1.151610e+00 1.638972e-02 -6.910492e-03 1.151747e+00 -2.927100e+00 4.165852e-02 -1.756472e-02 2.927449e+00 < Core kinetic: 6.545415e-06 1.781112e-04 < Core repulsion: 2.185480e+01 5.947040e+02 > Core kinetic: 8.285729e-03 2.254680e-01 > Core repulsion: 2.184288e+01 5.943799e+02 < (inc. core rep.): -1.185671e+01 -3.226402e+02 < Total: -1.185671e+01 -3.226400e+02 < Error: -1.943798e-07 -5.289386e-06 > (inc. core rep.): 4.076661e+00 1.109325e+02 > Total: 4.084947e+00 1.111580e+02 > Error: 6.041413e-03 1.643965e-01 < Atom coordinates: 0 C 1.883524e-05 3.778490e-02 -1.836477e-06 9.967178e-06 1.999491e-02 -9.718219e-07 < Atom coordinates: 1 C 2.822852e+00 -2.834031e-02 3.779502e-03 1.493789e+00 -1.499705e-02 2.000026e-03 < Atom coordinates: 2 H -6.614631e-01 1.967457e+00 1.888512e-03 -3.500312e-01 1.041134e+00 9.993573e-04 < Atom coordinates: 3 H -6.956333e-01 -9.835792e-01 -1.738513e+00 -3.681133e-01 -5.204877e-01 -9.199813e-01 < Atom coordinates: 4 H -6.992347e-01 -9.841604e-01 1.703764e+00 -3.700191e-01 -5.207953e-01 9.015930e-01 < Atom coordinates: 5 H 3.499628e+00 9.826541e-01 -1.702078e+00 1.851923e+00 5.199981e-01 -9.007009e-01 < Atom coordinates: 6 H 3.458247e+00 9.902129e-01 1.719653e+00 1.830025e+00 5.239981e-01 9.100010e-01 < Atom coordinates: 7 H 3.514939e+00 -1.965545e+00 2.876725e-07 1.860025e+00 -1.040121e+00 1.522297e-07 > Atom coordinates: 0 C -1.811141e-05 3.780847e-02 -6.882493e-07 -9.584146e-06 2.000738e-02 -3.642058e-07 > Atom coordinates: 1 C 2.822983e+00 -2.835150e-02 3.779393e-03 1.493858e+00 -1.500297e-02 1.999969e-03 > Atom coordinates: 2 H -6.627881e-01 1.969108e+00 1.881352e-03 -3.507323e-01 1.042007e+00 9.955684e-04 > Atom coordinates: 3 H -6.970311e-01 -9.845068e-01 -1.739881e+00 -3.688529e-01 -5.209786e-01 -9.207052e-01 > Atom coordinates: 4 H -7.006458e-01 -9.851062e-01 1.705112e+00 -3.707658e-01 -5.212957e-01 9.023063e-01 > Atom coordinates: 5 H 3.500643e+00 9.840015e-01 -1.704321e+00 1.852460e+00 5.207111e-01 -9.018876e-01 > Atom coordinates: 6 H 3.459212e+00 9.915684e-01 1.721912e+00 1.830536e+00 5.247154e-01 9.111965e-01 > Atom coordinates: 7 H 3.515974e+00 -1.968173e+00 -1.481149e-06 1.860573e+00 -1.041512e+00 -7.837904e-07 < Center of Mass: 1.409688e+00 4.008515e-03 9.965585e-04 7.459748e-01 2.121215e-03 5.273560e-04 > Center of Mass: 1.409688e+00 4.008513e-03 9.965584e-04 7.459748e-01 2.121214e-03 5.273560e-04 < Atom momenta: 0 C 2.393569e-03 -1.222237e-03 -2.333523e-04 1.994410e-01 -1.018413e-01 -1.944377e-02 < Atom momenta: 1 C -2.608762e-03 7.092900e-04 6.274581e-06 -2.173717e-01 5.910066e-02 5.228212e-04 < Atom momenta: 2 H -6.277919e-04 6.769671e-04 -1.294008e-05 -5.230993e-02 5.640740e-02 -1.078215e-03 < Atom momenta: 3 H -2.672700e-04 2.484569e-04 3.757493e-04 -2.226992e-02 2.070234e-02 3.130881e-02 < Atom momenta: 4 H -3.841250e-04 9.546534e-05 -1.415586e-04 -3.200671e-02 7.954524e-03 -1.179519e-02 < Atom momenta: 5 H 4.689413e-04 -3.790283e-05 -1.783315e-05 3.907392e-02 -3.158204e-03 -1.485924e-03 < Atom momenta: 6 H 5.131767e-04 -3.899572e-05 2.059271e-05 4.275978e-02 -3.249267e-03 1.715860e-03 < Atom momenta: 7 H 5.122618e-04 -4.310438e-04 3.067626e-06 4.268354e-02 -3.591616e-02 2.556059e-04 > Atom momenta: 0 C -2.293536e-03 1.773776e-03 -8.689069e-05 -1.911058e-01 1.477975e-01 -7.240053e-03 > Atom momenta: 1 C 1.401235e-02 -7.136533e-04 -7.560669e-06 1.167561e+00 -5.946423e-02 -6.299828e-04 > Atom momenta: 2 H -1.474978e-02 1.826361e-02 -8.925251e-05 -1.229006e+00 1.521791e+00 -7.436848e-03 > Atom momenta: 3 H -1.516546e-02 -9.634889e-03 -1.419647e-02 -1.263642e+00 -8.028145e-01 -1.182902e+00 > Atom momenta: 4 H -1.542341e-02 -9.980513e-03 1.421816e-02 -1.285135e+00 -8.316132e-01 1.184709e+00 > Atom momenta: 5 H 1.128419e-02 1.432071e-02 -2.391579e-02 9.402402e-01 1.193255e+00 -1.992752e+00 > Atom momenta: 6 H 1.079715e-02 1.440616e-02 2.409363e-02 8.996583e-01 1.200374e+00 2.007570e+00 > Atom momenta: 7 H 1.153850e-02 -2.843520e-02 -1.582643e-05 9.614301e-01 -2.369326e+00 -1.318716e-03 < Energy of MO: 0 occ -1.267333e+00 -3.448617e+01 < Energy of MO: 1 occ -8.274383e-01 -2.251592e+01 < Energy of MO: 2 occ -5.676689e-01 -1.544718e+01 < Energy of MO: 3 occ -5.623184e-01 -1.530159e+01 < Energy of MO: 4 occ -4.990400e-01 -1.357968e+01 < Energy of MO: 5 occ -4.427948e-01 -1.204916e+01 < Energy of MO: 6 occ -4.364660e-01 -1.187694e+01 < Energy of MO: 7 unocc 1.458214e-01 3.968035e+00 < Energy of MO: 8 unocc 1.466681e-01 3.991075e+00 < Energy of MO: 9 unocc 1.509413e-01 4.107354e+00 < Energy of MO: 10 unocc 1.540632e-01 4.192307e+00 < Energy of MO: 11 unocc 1.736482e-01 4.725245e+00 < Energy of MO: 12 unocc 1.783166e-01 4.852280e+00 < Energy of MO: 13 unocc 1.840154e-01 5.007355e+00 > Energy of MO: 0 occ -3.504682e+00 -9.536802e+01 > Energy of MO: 1 occ -3.061381e+00 -8.330509e+01 > Energy of MO: 2 occ -2.781773e+00 -7.569650e+01 > Energy of MO: 3 occ -2.779940e+00 -7.564662e+01 > Energy of MO: 4 occ -2.685452e+00 -7.307545e+01 > Energy of MO: 5 occ -2.626939e+00 -7.148323e+01 > Energy of MO: 6 occ -2.559359e+00 -6.964427e+01 > Energy of MO: 7 unocc -2.498996e+00 -6.800168e+01 > Energy of MO: 8 unocc -2.479658e+00 -6.747548e+01 > Energy of MO: 9 unocc -2.477663e+00 -6.742117e+01 > Energy of MO: 10 unocc -2.415866e+00 -6.573958e+01 > Energy of MO: 11 unocc -2.076400e+00 -5.650216e+01 > Energy of MO: 12 unocc -2.020087e+00 -5.496980e+01 > Energy of MO: 13 unocc -2.000952e+00 -5.444910e+01 < Electronic energy(SCF): -1.212597e+01 -3.299669e+02 > Electronic energy(SCF): 4.111603e+00 1.118833e+02 < Core repulsion energy: 2.185468e+01 5.947008e+02 > Core repulsion energy: 2.182791e+01 5.939725e+02 < Total Dipole moment(SCF): -1.748084e-02 -3.261663e-02 -1.359581e-02 3.942423e-02 -4.443187e-02 -8.290321e-02 -3.455711e-02 1.002064e-01 > Total Dipole moment(SCF): 6.589089e+00 -1.649605e-01 -1.817177e-02 6.591178e+00 1.674780e+01 -4.192879e-01 -4.618805e-02 1.675311e+01 < Electronic Dipole moment(SCF): 1.017590e-02 -2.135297e-02 5.167497e-04 2.365936e-02 2.586456e-02 -5.427385e-02 1.313447e-03 6.013611e-02 > Electronic Dipole moment(SCF): 6.618419e+00 -1.534763e-01 -4.040631e-03 6.620199e+00 1.682235e+01 -3.900979e-01 -1.027026e-02 1.682687e+01 < Core Dipole moment: -2.765674e-02 -1.126365e-02 -1.411256e-02 3.302922e-02 -7.029643e-02 -2.862936e-02 -3.587055e-02 8.395192e-02 > Core Dipole moment: -2.933001e-02 -1.148421e-02 -1.413114e-02 3.452283e-02 -7.454946e-02 -2.918997e-02 -3.591779e-02 8.774829e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.174037e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.159594e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 4.160300e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 3.676911e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 3.744676e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 3.752534e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 3.744136e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 4.257749e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -6.738193e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.527860e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 > Dimension of the expansion vectors reaches to the dimension of the CIS-matrix. > Hence, we go to the Direct-CIS. > ====== DONE: Davidson-CIS ===== < Davidson for PM3-CIS met convergence criterion(^^b > ====== START: Direct-CIS ===== < ====== DONE: Davidson-CIS ===== > ====== DONE: Direct-CIS ===== < Excitation energies: 1 2.692421e-01 7.326508e+00 6.094267e-01 (6 -> 8) < Excitation energies: 2 2.853566e-01 7.765009e+00 -8.575775e-01 (6 -> 7) < Excitation energies: 3 2.895681e-01 7.879613e+00 -7.903693e-01 (5 -> 7) < Excitation energies: 4 2.934317e-01 7.984746e+00 -7.670059e-01 (6 -> 10) > Excitation energies: 1 -5.286820e-02 -1.438628e+00 1.221298e-03 (6 -> 7) > Excitation energies: 2 -3.774621e-02 -1.027135e+00 2.872466e-02 (6 -> 7) > Excitation energies: 3 -1.800621e-02 -4.899778e-01 2.196998e-02 (6 -> 8) > Excitation energies: 4 2.721162e-02 7.404718e-01 9.725418e-01 (6 -> 7) < Total dipole moment: 0 -1.748084e-02 -3.261663e-02 -1.359581e-02 3.942423e-02 -4.443187e-02 -8.290321e-02 -3.455711e-02 1.002064e-01 < Total dipole moment: 1 -2.476177e-02 -8.167742e-02 -1.659226e-02 8.694624e-02 -6.293815e-02 -2.076033e-01 -4.217334e-02 2.209953e-01 < Total dipole moment: 2 -3.853994e-02 -3.834490e-02 -3.535501e-02 6.485087e-02 -9.795877e-02 -9.746303e-02 -8.986350e-02 1.648345e-01 < Total dipole moment: 3 -9.103444e-02 -5.121152e-02 -4.010830e-02 1.118864e-01 -2.313865e-01 -1.301667e-01 -1.019452e-01 2.843869e-01 < Total dipole moment: 4 1.040675e-01 8.479008e-02 2.361838e-02 1.362983e-01 2.645132e-01 2.155149e-01 6.003195e-02 3.464358e-01 > Total dipole moment: 0 6.589089e+00 -1.649605e-01 -1.817177e-02 6.591178e+00 1.674780e+01 -4.192879e-01 -4.618805e-02 1.675311e+01 > Total dipole moment: 1 6.589090e+00 -1.649605e-01 -1.817176e-02 6.591180e+00 1.674780e+01 -4.192879e-01 -4.618803e-02 1.675311e+01 > Total dipole moment: 2 6.589914e+00 -1.649643e-01 -1.816667e-02 6.592004e+00 1.674989e+01 -4.192975e-01 -4.617509e-02 1.675521e+01 > Total dipole moment: 3 6.589718e+00 -1.649764e-01 -1.817608e-02 6.591807e+00 1.674939e+01 -4.193282e-01 -4.619899e-02 1.675471e+01 > Total dipole moment: 4 7.531760e+00 -1.691986e-01 -1.229570e-02 7.533670e+00 1.914383e+01 -4.300600e-01 -3.125257e-02 1.914868e+01 < Electronic dipole moment: 0 1.017590e-02 -2.135297e-02 5.167497e-04 2.365936e-02 2.586456e-02 -5.427385e-02 1.313447e-03 6.013611e-02 < Electronic dipole moment: 1 2.894968e-03 -7.041376e-02 -2.479705e-03 7.051686e-02 7.358275e-03 -1.789740e-01 -6.302783e-03 1.792360e-01 < Electronic dipole moment: 2 -1.088320e-02 -2.708124e-02 -2.124245e-02 3.609819e-02 -2.766234e-02 -6.883367e-02 -5.399294e-02 9.175248e-02 < Electronic dipole moment: 3 -6.337771e-02 -3.994787e-02 -2.599574e-02 7.929908e-02 -1.610901e-01 -1.015374e-01 -6.607460e-02 2.015582e-01 < Electronic dipole moment: 4 1.317242e-01 9.605373e-02 3.773094e-02 1.673356e-01 3.348096e-01 2.441443e-01 9.590251e-02 4.253248e-01 > Electronic dipole moment: 0 6.618419e+00 -1.534763e-01 -4.040631e-03 6.620199e+00 1.682235e+01 -3.900979e-01 -1.027026e-02 1.682687e+01 > Electronic dipole moment: 1 6.618420e+00 -1.534763e-01 -4.040622e-03 6.620201e+00 1.682235e+01 -3.900980e-01 -1.027024e-02 1.682687e+01 > Electronic dipole moment: 2 6.619244e+00 -1.534801e-01 -4.035530e-03 6.621025e+00 1.682444e+01 -3.901075e-01 -1.025730e-02 1.682897e+01 > Electronic dipole moment: 3 6.619048e+00 -1.534922e-01 -4.044935e-03 6.620828e+00 1.682394e+01 -3.901382e-01 -1.028120e-02 1.682847e+01 > Electronic dipole moment: 4 7.561090e+00 -1.577144e-01 1.835438e-03 7.562735e+00 1.921838e+01 -4.008700e-01 4.665219e-03 1.922256e+01 < Transition dipole moment: 0 -> 1 1.121970e-01 1.558206e-01 2.564231e-02 1.937156e-01 2.851764e-01 3.960564e-01 6.517626e-02 4.923761e-01 < Transition dipole moment: 0 -> 2 -3.491910e-02 -6.442664e-02 -1.359904e+00 1.361877e+00 -8.875552e-02 -1.637562e-01 -3.456533e+00 3.461548e+00 < Transition dipole moment: 0 -> 3 1.617338e-01 1.345452e+00 -7.342873e-02 1.357126e+00 4.110864e-01 3.419800e+00 -1.866373e-01 3.449472e+00 < Transition dipole moment: 0 -> 4 1.721356e-03 9.014628e-02 1.314297e-01 1.593834e-01 4.375253e-03 2.291290e-01 3.340610e-01 4.051123e-01 > Transition dipole moment: 0 -> 1 -1.443763e-03 2.036392e-05 -3.043715e-06 1.443910e-03 -3.669681e-03 5.175992e-05 -7.736354e-06 3.670055e-03 > Transition dipole moment: 0 -> 2 -3.390284e-02 4.336494e-04 -3.377898e-04 3.390729e-02 -8.617243e-02 1.102227e-03 -8.585762e-04 8.618376e-02 > Transition dipole moment: 0 -> 3 -1.063280e-02 -7.681292e-05 -3.498217e-03 1.119374e-02 -2.702589e-02 -1.952390e-04 -8.891583e-03 2.845166e-02 > Transition dipole moment: 0 -> 4 -1.149891e+00 1.651181e-02 -6.820073e-03 1.150030e+00 -2.922732e+00 4.196885e-02 -1.733490e-02 2.923084e+00 < Core kinetic: 1.471672e-05 4.004656e-04 < Core repulsion: 2.185468e+01 5.947008e+02 > Core kinetic: 1.860823e-02 5.063598e-01 > Core repulsion: 2.182791e+01 5.939725e+02 < (inc. core rep.): -1.185672e+01 -3.226404e+02 < Total: -1.185671e+01 -3.226400e+02 < Error: -1.493853e-07 -4.065012e-06 > (inc. core rep.): 4.058735e+00 1.104447e+02 > Total: 4.077343e+00 1.109510e+02 > Error: 1.364528e-02 3.713101e-01 < Atom coordinates: 0 C 4.237564e-05 3.777288e-02 -4.131335e-06 2.242422e-05 1.998855e-02 -2.186208e-06 < Atom coordinates: 1 C 2.822827e+00 -2.833333e-02 3.779563e-03 1.493776e+00 -1.499335e-02 2.000059e-03 < Atom coordinates: 2 H -6.615366e-01 1.967537e+00 1.886995e-03 -3.500701e-01 1.041176e+00 9.985548e-04 < Atom coordinates: 3 H -6.956646e-01 -9.835500e-01 -1.738469e+00 -3.681298e-01 -5.204723e-01 -9.199580e-01 < Atom coordinates: 4 H -6.992797e-01 -9.841492e-01 1.703747e+00 -3.700429e-01 -5.207893e-01 9.015842e-01 < Atom coordinates: 5 H 3.499683e+00 9.826496e-01 -1.702080e+00 1.851952e+00 5.199958e-01 -9.007020e-01 < Atom coordinates: 6 H 3.458307e+00 9.902083e-01 1.719655e+00 1.830057e+00 5.239956e-01 9.100023e-01 < Atom coordinates: 7 H 3.514999e+00 -1.965595e+00 6.473568e-07 1.860057e+00 -1.040148e+00 3.425665e-07 > Atom coordinates: 0 C -4.062835e-05 3.782592e-02 -1.540078e-06 -2.149960e-05 2.001662e-02 -8.149744e-07 > Atom coordinates: 1 C 2.823121e+00 -2.835853e-02 3.779318e-03 1.493931e+00 -1.500668e-02 1.999929e-03 > Atom coordinates: 2 H -6.645171e-01 1.971249e+00 1.870890e-03 -3.516473e-01 1.043140e+00 9.900325e-04 > Atom coordinates: 3 H -6.988088e-01 -9.856360e-01 -1.741544e+00 -3.697937e-01 -5.215761e-01 -9.215856e-01 > Atom coordinates: 4 H -7.024537e-01 -9.862759e-01 1.706778e+00 -3.717225e-01 -5.219147e-01 9.031880e-01 > Atom coordinates: 5 H 3.501965e+00 9.856800e-01 -1.707124e+00 1.853160e+00 5.215994e-01 -9.033710e-01 > Atom coordinates: 6 H 3.460478e+00 9.932570e-01 1.724736e+00 1.831206e+00 5.256089e-01 9.126909e-01 > Atom coordinates: 7 H 3.517326e+00 -1.971506e+00 -3.338777e-06 1.861289e+00 -1.043276e+00 -1.766805e-06 < Center of Mass: 1.409688e+00 4.008515e-03 9.965588e-04 7.459748e-01 2.121215e-03 5.273562e-04 > Center of Mass: 1.409688e+00 4.008511e-03 9.965585e-04 7.459748e-01 2.121213e-03 5.273560e-04 < Atom momenta: 0 C 3.589761e-03 -1.832418e-03 -3.499049e-04 2.991121e-01 -1.526838e-01 -2.915537e-02 < Atom momenta: 1 C -3.912472e-03 1.063477e-03 9.409229e-06 -3.260016e-01 8.861281e-02 7.840117e-04 < Atom momenta: 2 H -9.413196e-04 1.014597e-03 -1.938879e-05 -7.843422e-02 8.453993e-02 -1.615546e-03 < Atom momenta: 3 H -4.009003e-04 3.725996e-04 5.634322e-04 -3.340449e-02 3.104637e-02 4.694725e-02 < Atom momenta: 4 H -5.761110e-04 1.432250e-04 -2.122926e-04 -4.800369e-02 1.193403e-02 -1.768901e-02 < Atom momenta: 5 H 7.032830e-04 -5.692934e-05 -2.662966e-05 5.860013e-02 -4.743562e-03 -2.218882e-03 < Atom momenta: 6 H 7.696221e-04 -5.856913e-05 3.077174e-05 6.412775e-02 -4.880196e-03 2.564015e-03 < Atom momenta: 7 H 7.681365e-04 -6.459813e-04 4.602851e-06 6.400397e-02 -5.382555e-02 3.835265e-04 > Atom momenta: 0 C -3.419487e-03 2.664055e-03 -1.289798e-04 -2.849243e-01 2.219789e-01 -1.074707e-02 > Atom momenta: 1 C 2.101009e-02 -1.071774e-03 -1.133558e-05 1.750638e+00 -8.930418e-02 -9.445220e-04 > Atom momenta: 2 H -2.211130e-02 2.735516e-02 -1.337296e-04 -1.842395e+00 2.279333e+00 -1.114285e-02 > Atom momenta: 3 H -2.273657e-02 -1.443494e-02 -2.126652e-02 -1.894495e+00 -1.202772e+00 -1.772005e+00 > Atom momenta: 4 H -2.312285e-02 -1.495204e-02 2.129780e-02 -1.926681e+00 -1.245859e+00 1.774611e+00 > Atom momenta: 5 H 1.690992e-02 2.146295e-02 -3.584319e-02 1.408997e+00 1.788372e+00 -2.986587e+00 > Atom momenta: 6 H 1.618009e-02 2.159119e-02 3.610979e-02 1.348185e+00 1.799057e+00 3.008801e+00 > Atom momenta: 7 H 1.729012e-02 -4.261460e-02 -2.383406e-05 1.440676e+00 -3.550806e+00 -1.985941e-03 < Energy of MO: 0 occ -1.267323e+00 -3.448590e+01 < Energy of MO: 1 occ -8.274338e-01 -2.251580e+01 < Energy of MO: 2 occ -5.676584e-01 -1.544689e+01 < Energy of MO: 3 occ -5.623167e-01 -1.530154e+01 < Energy of MO: 4 occ -4.990546e-01 -1.358008e+01 < Energy of MO: 5 occ -4.427823e-01 -1.204882e+01 < Energy of MO: 6 occ -4.364618e-01 -1.187683e+01 < Energy of MO: 7 unocc 1.458194e-01 3.967979e+00 < Energy of MO: 8 unocc 1.466641e-01 3.990966e+00 < Energy of MO: 9 unocc 1.509306e-01 4.107064e+00 < Energy of MO: 10 unocc 1.540616e-01 4.192264e+00 < Energy of MO: 11 unocc 1.736550e-01 4.725431e+00 < Energy of MO: 12 unocc 1.783177e-01 4.852311e+00 < Energy of MO: 13 unocc 1.840065e-01 5.007111e+00 > Energy of MO: 0 occ -3.500507e+00 -9.525440e+01 > Energy of MO: 1 occ -3.058238e+00 -8.321955e+01 > Energy of MO: 2 occ -2.778903e+00 -7.561841e+01 > Energy of MO: 3 occ -2.777076e+00 -7.556869e+01 > Energy of MO: 4 occ -2.682519e+00 -7.299563e+01 > Energy of MO: 5 occ -2.623958e+00 -7.140210e+01 > Energy of MO: 6 occ -2.556579e+00 -6.956860e+01 > Energy of MO: 7 unocc -2.496436e+00 -6.793203e+01 > Energy of MO: 8 unocc -2.476776e+00 -6.739703e+01 > Energy of MO: 9 unocc -2.474784e+00 -6.734285e+01 > Energy of MO: 10 unocc -2.412765e+00 -6.565520e+01 > Energy of MO: 11 unocc -2.073086e+00 -5.641200e+01 > Energy of MO: 12 unocc -2.016783e+00 -5.487990e+01 > Energy of MO: 13 unocc -1.997562e+00 -5.435686e+01 < Electronic energy(SCF): -1.212597e+01 -3.299671e+02 > Electronic energy(SCF): 4.086340e+00 1.111959e+02 < Core repulsion energy: 2.185451e+01 5.946963e+02 > Core repulsion energy: 2.180702e+01 5.934041e+02 < Total Dipole moment(SCF): -1.741881e-02 -3.255140e-02 -1.356582e-02 3.933242e-02 -4.427421e-02 -8.273741e-02 -3.448087e-02 9.997307e-02 > Total Dipole moment(SCF): 6.604366e+00 -1.655409e-01 -1.818532e-02 6.606465e+00 1.678663e+01 -4.207631e-01 -4.622249e-02 1.679196e+01 < Electronic Dipole moment(SCF): 1.021447e-02 -2.134363e-02 5.219917e-04 2.366767e-02 2.596259e-02 -5.425011e-02 1.326771e-03 6.015722e-02 > Electronic Dipole moment(SCF): 6.634975e+00 -1.539409e-01 -4.064333e-03 6.636762e+00 1.686443e+01 -3.912787e-01 -1.033051e-02 1.686897e+01 < Core Dipole moment: -2.763328e-02 -1.120776e-02 -1.408781e-02 3.297997e-02 -7.023680e-02 -2.848730e-02 -3.580764e-02 8.382673e-02 > Core Dipole moment: -3.060941e-02 -1.160006e-02 -1.412099e-02 3.564968e-02 -7.780137e-02 -2.948442e-02 -3.589198e-02 9.061246e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.173979e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.159539e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 4.160188e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 3.676715e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 3.744491e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 3.752350e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 3.743958e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 4.257485e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -6.813246e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.530438e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 > Dimension of the expansion vectors reaches to the dimension of the CIS-matrix. > Hence, we go to the Direct-CIS. > ====== DONE: Davidson-CIS ===== < Davidson for PM3-CIS met convergence criterion(^^b > ====== START: Direct-CIS ===== < ====== DONE: Davidson-CIS ===== > ====== DONE: Direct-CIS ===== < Excitation energies: 1 2.692363e-01 7.326352e+00 6.096842e-01 (6 -> 8) < Excitation energies: 2 2.853524e-01 7.764896e+00 -8.577323e-01 (6 -> 7) < Excitation energies: 3 2.895581e-01 7.879340e+00 -7.910549e-01 (5 -> 7) < Excitation energies: 4 2.934308e-01 7.984721e+00 -7.674555e-01 (6 -> 10) > Excitation energies: 1 -5.273563e-02 -1.435021e+00 1.221121e-03 (6 -> 7) > Excitation energies: 2 -3.733924e-02 -1.016060e+00 2.916383e-02 (6 -> 7) > Excitation energies: 3 -1.833079e-02 -4.988101e-01 2.362841e-02 (6 -> 8) > Excitation energies: 4 2.697687e-02 7.340838e-01 9.727177e-01 (6 -> 7) < Total dipole moment: 0 -1.741881e-02 -3.255140e-02 -1.356582e-02 3.933242e-02 -4.427421e-02 -8.273741e-02 -3.448087e-02 9.997307e-02 < Total dipole moment: 1 -2.471743e-02 -8.147414e-02 -1.664019e-02 8.675184e-02 -6.282544e-02 -2.070866e-01 -4.229516e-02 2.205012e-01 < Total dipole moment: 2 -3.821037e-02 -3.823993e-02 -3.511587e-02 6.446277e-02 -9.712109e-02 -9.719622e-02 -8.925565e-02 1.638480e-01 < Total dipole moment: 3 -9.072323e-02 -5.098852e-02 -3.993973e-02 1.114707e-01 -2.305955e-01 -1.295999e-01 -1.015167e-01 2.833303e-01 < Total dipole moment: 4 1.038837e-01 8.445575e-02 2.364732e-02 1.359551e-01 2.640461e-01 2.146651e-01 6.010551e-02 3.455635e-01 > Total dipole moment: 0 6.604366e+00 -1.655409e-01 -1.818532e-02 6.606465e+00 1.678663e+01 -4.207631e-01 -4.622249e-02 1.679196e+01 > Total dipole moment: 1 6.604367e+00 -1.655409e-01 -1.818531e-02 6.606467e+00 1.678663e+01 -4.207631e-01 -4.622247e-02 1.679197e+01 > Total dipole moment: 2 6.605224e+00 -1.655452e-01 -1.818007e-02 6.607323e+00 1.678881e+01 -4.207741e-01 -4.620915e-02 1.679414e+01 > Total dipole moment: 3 6.605081e+00 -1.655593e-01 -1.819039e-02 6.607181e+00 1.678845e+01 -4.208098e-01 -4.623536e-02 1.679378e+01 > Total dipole moment: 4 7.555215e+00 -1.702556e-01 -1.231777e-02 7.557143e+00 1.920344e+01 -4.327466e-01 -3.130865e-02 1.920835e+01 < Electronic dipole moment: 0 1.021447e-02 -2.134363e-02 5.219917e-04 2.366767e-02 2.596259e-02 -5.425011e-02 1.326771e-03 6.015722e-02 < Electronic dipole moment: 1 2.915850e-03 -7.026637e-02 -2.552386e-03 7.037315e-02 7.411354e-03 -1.785993e-01 -6.487519e-03 1.788707e-01 < Electronic dipole moment: 2 -1.057709e-02 -2.703216e-02 -2.102806e-02 3.584400e-02 -2.688430e-02 -6.870892e-02 -5.344801e-02 9.110637e-02 < Electronic dipole moment: 3 -6.308995e-02 -3.978076e-02 -2.585192e-02 7.893778e-02 -1.603587e-01 -1.011126e-01 -6.570904e-02 2.006399e-01 < Electronic dipole moment: 4 1.315170e-01 9.566351e-02 3.773513e-02 1.669496e-01 3.342829e-01 2.431524e-01 9.591315e-02 4.243436e-01 > Electronic dipole moment: 0 6.634975e+00 -1.539409e-01 -4.064333e-03 6.636762e+00 1.686443e+01 -3.912787e-01 -1.033051e-02 1.686897e+01 > Electronic dipole moment: 1 6.634977e+00 -1.539409e-01 -4.064324e-03 6.636763e+00 1.686443e+01 -3.912787e-01 -1.033048e-02 1.686897e+01 > Electronic dipole moment: 2 6.635833e+00 -1.539452e-01 -4.059084e-03 6.637620e+00 1.686661e+01 -3.912897e-01 -1.031716e-02 1.687115e+01 > Electronic dipole moment: 3 6.635691e+00 -1.539592e-01 -4.069395e-03 6.637478e+00 1.686625e+01 -3.913254e-01 -1.034337e-02 1.687079e+01 > Electronic dipole moment: 4 7.585824e+00 -1.586555e-01 1.803220e-03 7.587484e+00 1.928125e+01 -4.032622e-01 4.583330e-03 1.928546e+01 < Transition dipole moment: 0 -> 1 1.124718e-01 1.555428e-01 2.557114e-02 1.936423e-01 2.858749e-01 3.953505e-01 6.499538e-02 4.921899e-01 < Transition dipole moment: 0 -> 2 -3.484955e-02 -6.430813e-02 -1.359930e+00 1.361895e+00 -8.857874e-02 -1.634550e-01 -3.456597e+00 3.461593e+00 < Transition dipole moment: 0 -> 3 1.614623e-01 1.345599e+00 -7.325338e-02 1.357230e+00 4.103963e-01 3.420173e+00 -1.861916e-01 3.449736e+00 < Transition dipole moment: 0 -> 4 1.700507e-03 8.986808e-02 1.312093e-01 1.590442e-01 4.322258e-03 2.284219e-01 3.335008e-01 4.042500e-01 > Transition dipole moment: 0 -> 1 -1.440150e-03 2.053935e-05 -2.962243e-06 1.440299e-03 -3.660496e-03 5.220584e-05 -7.529272e-06 3.660876e-03 > Transition dipole moment: 0 -> 2 -3.433984e-02 4.445881e-04 -3.375038e-04 3.434438e-02 -8.728319e-02 1.130031e-03 -8.578493e-04 8.729472e-02 > Transition dipole moment: 0 -> 3 -1.051679e-02 -7.623563e-05 -3.723982e-03 1.115692e-02 -2.673103e-02 -1.937717e-04 -9.465419e-03 2.835806e-02 > Transition dipole moment: 0 -> 4 -1.147397e+00 1.667330e-02 -6.686217e-03 1.147537e+00 -2.916392e+00 4.237930e-02 -1.699467e-02 2.916749e+00 < Core kinetic: 2.613711e-05 7.112327e-04 < Core repulsion: 2.185451e+01 5.946963e+02 > Core kinetic: 3.299553e-02 8.978613e-01 > Core repulsion: 2.180702e+01 5.934041e+02 < (inc. core rep.): -1.185673e+01 -3.226407e+02 < Total: -1.185671e+01 -3.226400e+02 < Error: -1.678035e-07 -4.566203e-06 > (inc. core rep.): 4.033604e+00 1.097608e+02 > Total: 4.066600e+00 1.106587e+02 > Error: 2.438909e-02 6.636663e-01 < Atom coordinates: 0 C 7.532574e-05 3.775607e-02 -7.342779e-06 3.986066e-05 1.997965e-02 -3.885631e-06 < Atom coordinates: 1 C 2.822791e+00 -2.832357e-02 3.779650e-03 1.493757e+00 -1.498819e-02 2.000104e-03 < Atom coordinates: 2 H -6.616396e-01 1.967648e+00 1.884875e-03 -3.501246e-01 1.041234e+00 9.974327e-04 < Atom coordinates: 3 H -6.957085e-01 -9.835093e-01 -1.738407e+00 -3.681531e-01 -5.204507e-01 -9.199254e-01 < Atom coordinates: 4 H -6.993428e-01 -9.841336e-01 1.703724e+00 -3.700763e-01 -5.207810e-01 9.015719e-01 < Atom coordinates: 5 H 3.499760e+00 9.826434e-01 -1.702083e+00 1.851993e+00 5.199925e-01 -9.007035e-01 < Atom coordinates: 6 H 3.458391e+00 9.902019e-01 1.719659e+00 1.830102e+00 5.239923e-01 9.100041e-01 < Atom coordinates: 7 H 3.515083e+00 -1.965666e+00 1.151103e-06 1.860102e+00 -1.040186e+00 6.091376e-07 > Atom coordinates: 0 C -7.192239e-05 3.785039e-02 -2.717948e-06 -3.805969e-05 2.002956e-02 -1.438276e-06 > Atom coordinates: 1 C 2.823314e+00 -2.836837e-02 3.779214e-03 1.494033e+00 -1.501189e-02 1.999874e-03 > Atom coordinates: 2 H -6.669359e-01 1.974240e+00 1.856266e-03 -3.529273e-01 1.044723e+00 9.822935e-04 > Atom coordinates: 3 H -7.012961e-01 -9.872146e-01 -1.743870e+00 -3.711099e-01 -5.224115e-01 -9.228162e-01 > Atom coordinates: 4 H -7.049833e-01 -9.879110e-01 1.709107e+00 -3.730611e-01 -5.227800e-01 9.044204e-01 > Atom coordinates: 5 H 3.503815e+00 9.880276e-01 -1.711044e+00 1.854139e+00 5.228417e-01 -9.054456e-01 > Atom coordinates: 6 H 3.462247e+00 9.956186e-01 1.728685e+00 1.832142e+00 5.268587e-01 9.147809e-01 > Atom coordinates: 7 H 3.519217e+00 -1.976167e+00 -5.952087e-06 1.862289e+00 -1.045742e+00 -3.149708e-06 < Center of Mass: 1.409688e+00 4.008517e-03 9.965593e-04 7.459748e-01 2.121216e-03 5.273565e-04 > Center of Mass: 1.409688e+00 4.008509e-03 9.965587e-04 7.459748e-01 2.121212e-03 5.273561e-04 < Atom momenta: 0 C 4.785247e-03 -2.441479e-03 -4.663099e-04 3.987245e-01 -2.034330e-01 -3.885466e-02 < Atom momenta: 1 C -5.215383e-03 1.417116e-03 1.254066e-05 -4.345649e-01 1.180793e-01 1.044934e-03 < Atom momenta: 2 H -1.254406e-03 1.351203e-03 -2.581166e-05 -1.045218e-01 1.125872e-01 -2.150723e-03 < Atom momenta: 3 H -5.345258e-04 4.966401e-04 7.508849e-04 -4.453866e-02 4.138189e-02 6.256650e-02 < Atom momenta: 4 H -7.680064e-04 1.910179e-04 -2.829717e-04 -6.399312e-02 1.591632e-02 -2.357825e-02 < Atom momenta: 5 H 9.374716e-04 -7.604622e-05 -3.528228e-05 7.811359e-02 -6.336451e-03 -2.939850e-03 < Atom momenta: 6 H 1.025898e-03 -7.823352e-05 4.081017e-05 8.548159e-02 -6.518705e-03 3.400454e-03 < Atom momenta: 7 H 1.023705e-03 -8.602184e-04 6.139870e-06 8.529886e-02 -7.167657e-02 5.115966e-04 > Atom momenta: 0 C -4.520214e-03 3.558359e-03 -1.696420e-04 -3.766409e-01 2.964956e-01 -1.413520e-02 > Atom momenta: 1 C 2.799726e-02 -1.431431e-03 -1.509606e-05 2.332835e+00 -1.192721e-01 -1.257859e-03 > Atom momenta: 2 H -2.945682e-02 3.639869e-02 -1.778902e-04 -2.454451e+00 3.032873e+00 -1.482247e-02 > Atom momenta: 3 H -3.029371e-02 -1.921427e-02 -2.830291e-02 -2.524184e+00 -1.601003e+00 -2.358302e+00 > Atom momenta: 4 H -3.080765e-02 -1.990114e-02 2.834233e-02 -2.567007e+00 -1.658236e+00 2.361587e+00 > Atom momenta: 5 H 2.251611e-02 2.858363e-02 -4.773435e-02 1.876125e+00 2.381694e+00 -3.977402e+00 > Atom momenta: 6 H 2.154434e-02 2.875477e-02 4.808953e-02 1.795154e+00 2.395954e+00 4.006997e+00 > Atom momenta: 7 H 2.302069e-02 -5.674862e-02 -3.197289e-05 1.918169e+00 -4.728505e+00 -2.664099e-03 < Energy of MO: 0 occ -1.267310e+00 -3.448555e+01 < Energy of MO: 1 occ -8.274280e-01 -2.251564e+01 < Energy of MO: 2 occ -5.676449e-01 -1.544653e+01 < Energy of MO: 3 occ -5.623145e-01 -1.530148e+01 < Energy of MO: 4 occ -4.990734e-01 -1.358059e+01 < Energy of MO: 5 occ -4.427662e-01 -1.204838e+01 < Energy of MO: 6 occ -4.364565e-01 -1.187668e+01 < Energy of MO: 7 unocc 1.458167e-01 3.967907e+00 < Energy of MO: 8 unocc 1.466590e-01 3.990826e+00 < Energy of MO: 9 unocc 1.509169e-01 4.106690e+00 < Energy of MO: 10 unocc 1.540596e-01 4.192209e+00 < Energy of MO: 11 unocc 1.736638e-01 4.725671e+00 < Energy of MO: 12 unocc 1.783192e-01 4.852351e+00 < Energy of MO: 13 unocc 1.839949e-01 5.006797e+00 > Energy of MO: 0 occ -3.495133e+00 -9.510817e+01 > Energy of MO: 1 occ -3.054185e+00 -8.310928e+01 > Energy of MO: 2 occ -2.775202e+00 -7.551770e+01 > Energy of MO: 3 occ -2.773383e+00 -7.546819e+01 > Energy of MO: 4 occ -2.678736e+00 -7.289271e+01 > Energy of MO: 5 occ -2.620107e+00 -7.129731e+01 > Energy of MO: 6 occ -2.552995e+00 -6.947108e+01 > Energy of MO: 7 unocc -2.493133e+00 -6.784216e+01 > Energy of MO: 8 unocc -2.473061e+00 -6.729594e+01 > Energy of MO: 9 unocc -2.471075e+00 -6.724191e+01 > Energy of MO: 10 unocc -2.408762e+00 -6.554626e+01 > Energy of MO: 11 unocc -2.068815e+00 -5.629578e+01 > Energy of MO: 12 unocc -2.012526e+00 -5.476405e+01 > Energy of MO: 13 unocc -1.993195e+00 -5.423803e+01 < Electronic energy(SCF): -1.212598e+01 -3.299673e+02 > Electronic energy(SCF): 4.053807e+00 1.103106e+02 < Core repulsion energy: 2.185430e+01 5.946906e+02 > Core repulsion energy: 2.178028e+01 5.926764e+02 < Total Dipole moment(SCF): -1.733918e-02 -3.246764e-02 -1.352731e-02 3.921457e-02 -4.407180e-02 -8.252453e-02 -3.438299e-02 9.967352e-02 > Total Dipole moment(SCF): 6.624063e+00 -1.662891e-01 -1.819903e-02 6.626175e+00 1.683669e+01 -4.226649e-01 -4.625733e-02 1.684206e+01 < Electronic Dipole moment(SCF): 1.026395e-02 -2.133166e-02 5.286962e-04 2.367843e-02 2.608836e-02 -5.421969e-02 1.343812e-03 6.018458e-02 > Electronic Dipole moment(SCF): 6.656319e+00 -1.545398e-01 -4.090914e-03 6.658114e+00 1.691868e+01 -3.928011e-01 -1.039807e-02 1.692324e+01 < Core Dipole moment: -2.760313e-02 -1.113598e-02 -1.405600e-02 3.291677e-02 -7.016016e-02 -2.830484e-02 -3.572680e-02 8.366610e-02 > Core Dipole moment: -3.225618e-02 -1.174931e-02 -1.410812e-02 3.711532e-02 -8.198705e-02 -2.986378e-02 -3.585926e-02 9.433774e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.173903e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.159471e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 4.160034e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 3.676457e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 3.744247e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 3.752117e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 3.743732e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 4.257148e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -6.910285e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.533739e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 > Dimension of the expansion vectors reaches to the dimension of the CIS-matrix. > Hence, we go to the Direct-CIS. > ====== DONE: Davidson-CIS ===== < Davidson for PM3-CIS met convergence criterion(^^b > ====== START: Direct-CIS ===== < ====== DONE: Davidson-CIS ===== > ====== DONE: Direct-CIS ===== < Excitation energies: 1 2.692289e-01 7.326150e+00 6.100144e-01 (6 -> 8) < Excitation energies: 2 2.853470e-01 7.764750e+00 -8.579288e-01 (6 -> 7) < Excitation energies: 3 2.895452e-01 7.878989e+00 -7.919356e-01 (5 -> 7) < Excitation energies: 4 2.934296e-01 7.984689e+00 -7.680278e-01 (6 -> 10) > Excitation energies: 1 -5.256607e-02 -1.430407e+00 1.220419e-03 (6 -> 7) > Excitation energies: 2 -3.680751e-02 -1.001591e+00 2.974951e-02 (6 -> 7) > Excitation energies: 3 -1.874819e-02 -5.101684e-01 2.572044e-02 (6 -> 8) > Excitation energies: 4 2.667123e-02 7.257668e-01 9.729429e-01 (6 -> 7) < Total dipole moment: 0 -1.733918e-02 -3.246764e-02 -1.352731e-02 3.921457e-02 -4.407180e-02 -8.252453e-02 -3.438299e-02 9.967352e-02 < Total dipole moment: 1 -2.466051e-02 -8.121135e-02 -1.670149e-02 8.650066e-02 -6.268078e-02 -2.064187e-01 -4.245096e-02 2.198628e-01 < Total dipole moment: 2 -3.778682e-02 -3.810563e-02 -3.480900e-02 6.396522e-02 -9.604454e-02 -9.685486e-02 -8.847567e-02 1.625834e-01 < Total dipole moment: 3 -9.032239e-02 -5.070303e-02 -3.972234e-02 1.109360e-01 -2.295767e-01 -1.288743e-01 -1.009641e-01 2.819712e-01 < Total dipole moment: 4 1.036462e-01 8.402308e-02 2.368313e-02 1.355112e-01 2.634423e-01 2.135654e-01 6.019652e-02 3.444353e-01 > Total dipole moment: 0 6.624063e+00 -1.662891e-01 -1.819903e-02 6.626175e+00 1.683669e+01 -4.226649e-01 -4.625733e-02 1.684206e+01 > Total dipole moment: 1 6.624064e+00 -1.662891e-01 -1.819902e-02 6.626176e+00 1.683670e+01 -4.226649e-01 -4.625731e-02 1.684206e+01 > Total dipole moment: 2 6.624965e+00 -1.662942e-01 -1.819358e-02 6.627077e+00 1.683899e+01 -4.226777e-01 -4.624349e-02 1.684435e+01 > Total dipole moment: 3 6.624897e+00 -1.663110e-01 -1.820512e-02 6.627009e+00 1.683881e+01 -4.227204e-01 -4.627281e-02 1.684418e+01 > Total dipole moment: 4 7.585499e+00 -1.716090e-01 -1.234403e-02 7.587450e+00 1.928042e+01 -4.361866e-01 -3.137539e-02 1.928538e+01 < Electronic dipole moment: 0 1.026395e-02 -2.133166e-02 5.286962e-04 2.367843e-02 2.608836e-02 -5.421969e-02 1.343812e-03 6.018458e-02 < Electronic dipole moment: 1 2.942613e-03 -7.007537e-02 -2.645487e-03 7.018700e-02 7.479379e-03 -1.781139e-01 -6.724158e-03 1.783976e-01 < Electronic dipole moment: 2 -1.018370e-02 -2.696965e-02 -2.075300e-02 3.552121e-02 -2.588438e-02 -6.855002e-02 -5.274887e-02 9.028594e-02 < Electronic dipole moment: 3 -6.271926e-02 -3.956705e-02 -2.566634e-02 7.847305e-02 -1.594165e-01 -1.005694e-01 -6.523734e-02 1.994586e-01 < Electronic dipole moment: 4 1.312493e-01 9.515906e-02 3.773913e-02 1.664508e-01 3.336025e-01 2.418703e-01 9.592332e-02 4.230758e-01 > Electronic dipole moment: 0 6.656319e+00 -1.545398e-01 -4.090914e-03 6.658114e+00 1.691868e+01 -3.928011e-01 -1.039807e-02 1.692324e+01 > Electronic dipole moment: 1 6.656320e+00 -1.545398e-01 -4.090905e-03 6.658115e+00 1.691868e+01 -3.928011e-01 -1.039804e-02 1.692324e+01 > Electronic dipole moment: 2 6.657221e+00 -1.545449e-01 -4.085466e-03 6.659016e+00 1.692097e+01 -3.928140e-01 -1.038422e-02 1.692553e+01 > Electronic dipole moment: 3 6.657153e+00 -1.545616e-01 -4.097005e-03 6.658949e+00 1.692080e+01 -3.928566e-01 -1.041355e-02 1.692536e+01 > Electronic dipole moment: 4 7.617755e+00 -1.598596e-01 1.764090e-03 7.619433e+00 1.936241e+01 -4.063228e-01 4.483871e-03 1.936667e+01 < Transition dipole moment: 0 -> 1 1.128250e-01 1.551858e-01 2.547975e-02 1.935493e-01 2.867727e-01 3.944431e-01 6.476308e-02 4.919534e-01 < Transition dipole moment: 0 -> 2 -3.476028e-02 -6.415533e-02 -1.359962e+00 1.361918e+00 -8.835183e-02 -1.630666e-01 -3.456679e+00 3.461651e+00 < Transition dipole moment: 0 -> 3 1.611139e-01 1.345788e+00 -7.302800e-02 1.357364e+00 4.095108e-01 3.420652e+00 -1.856187e-01 3.450075e+00 < Transition dipole moment: 0 -> 4 1.674098e-03 8.951248e-02 1.309264e-01 1.586096e-01 4.255134e-03 2.275181e-01 3.327817e-01 4.031454e-01 > Transition dipole moment: 0 -> 1 -1.434760e-03 2.074512e-05 -2.857547e-06 1.434913e-03 -3.646796e-03 5.272885e-05 -7.263161e-06 3.647185e-03 > Transition dipole moment: 0 -> 2 -3.491835e-02 4.589683e-04 -3.369642e-04 3.492300e-02 -8.875362e-02 1.166581e-03 -8.564778e-04 8.876542e-02 > Transition dipole moment: 0 -> 3 -1.036646e-02 -7.573680e-05 -4.000264e-03 1.111176e-02 -2.634891e-02 -1.925038e-04 -1.016766e-02 2.824329e-02 > Transition dipole moment: 0 -> 4 -1.144037e+00 1.686865e-02 -6.518324e-03 1.144180e+00 -2.907853e+00 4.287585e-02 -1.656793e-02 2.908217e+00 < Core kinetic: 4.078713e-05 1.109883e-03 < Core repulsion: 2.185430e+01 5.946906e+02 > Core kinetic: 5.138455e-02 1.398256e+00 > Core repulsion: 2.178028e+01 5.926764e+02 < (inc. core rep.): -1.185675e+01 -3.226411e+02 < Total: -1.185671e+01 -3.226400e+02 < Error: -1.885590e-07 -5.130991e-06 > (inc. core rep.): 4.001241e+00 1.088802e+02 > Total: 4.052626e+00 1.102784e+02 > Error: 3.836301e-02 1.043919e+00 < Atom coordinates: 0 C 1.176790e-04 3.773446e-02 -1.146945e-05 6.227304e-05 1.996822e-02 -6.069371e-06 < Atom coordinates: 1 C 2.822745e+00 -2.831103e-02 3.779761e-03 1.493732e+00 -1.498155e-02 2.000163e-03 < Atom coordinates: 2 H -6.617720e-01 1.967790e+00 1.882153e-03 -3.501946e-01 1.041310e+00 9.959925e-04 < Atom coordinates: 3 H -6.957649e-01 -9.834569e-01 -1.738328e+00 -3.681829e-01 -5.204230e-01 -9.198835e-01 < Atom coordinates: 4 H -6.994238e-01 -9.841134e-01 1.703694e+00 -3.701191e-01 -5.207704e-01 9.015561e-01 < Atom coordinates: 5 H 3.499859e+00 9.826353e-01 -1.702087e+00 1.852045e+00 5.199882e-01 -9.007055e-01 < Atom coordinates: 6 H 3.458500e+00 9.901936e-01 1.719663e+00 1.830159e+00 5.239879e-01 9.100064e-01 < Atom coordinates: 7 H 3.515191e+00 -1.965757e+00 1.799111e-06 1.860159e+00 -1.040234e+00 9.520485e-07 > Atom coordinates: 0 C -1.117610e-04 3.788192e-02 -4.209661e-06 -5.914136e-05 2.004625e-02 -2.227657e-06 > Atom coordinates: 1 C 2.823562e+00 -2.838105e-02 3.779081e-03 1.494164e+00 -1.501861e-02 1.999803e-03 > Atom coordinates: 2 H -6.700427e-01 1.978077e+00 1.837521e-03 -3.545713e-01 1.046753e+00 9.723740e-04 > Atom coordinates: 3 H -7.044915e-01 -9.892403e-01 -1.746854e+00 -3.728008e-01 -5.234834e-01 -9.243951e-01 > Atom coordinates: 4 H -7.082328e-01 -9.900091e-01 1.712095e+00 -3.747807e-01 -5.238902e-01 9.060015e-01 > Atom coordinates: 5 H 3.506189e+00 9.910419e-01 -1.716078e+00 1.855395e+00 5.244368e-01 -9.081094e-01 > Atom coordinates: 6 H 3.464519e+00 9.986510e-01 1.733757e+00 1.833345e+00 5.284633e-01 9.174645e-01 > Atom coordinates: 7 H 3.521644e+00 -1.982151e+00 -9.336446e-06 1.863574e+00 -1.048909e+00 -4.940634e-06 < Center of Mass: 1.409688e+00 4.008518e-03 9.965599e-04 7.459748e-01 2.121216e-03 5.273568e-04 > Center of Mass: 1.409688e+00 4.008507e-03 9.965589e-04 7.459748e-01 2.121210e-03 5.273563e-04 < Atom momenta: 0 C 5.979785e-03 -3.049044e-03 -5.825173e-04 4.982577e-01 -2.540576e-01 -4.853749e-02 < Atom momenta: 1 C -6.517221e-03 1.770023e-03 1.566761e-05 -5.430389e-01 1.474849e-01 1.305483e-03 < Atom momenta: 2 H -1.566904e-03 1.686446e-03 -3.220021e-05 -1.305603e-01 1.405209e-01 -2.683041e-03 < Atom momenta: 3 H -6.681439e-04 6.205440e-04 9.380304e-04 -5.567221e-02 5.170602e-02 7.816015e-02 < Atom momenta: 4 H -9.597795e-04 2.388548e-04 -3.535779e-04 -7.997237e-02 1.990226e-02 -2.946141e-02 < Atom momenta: 5 H 1.171455e-03 -9.528314e-05 -4.374301e-05 9.760991e-02 -7.939342e-03 -3.644829e-03 < Atom momenta: 6 H 1.281946e-03 -9.801881e-05 5.066111e-05 1.068165e-01 -8.167289e-03 4.221271e-03 < Atom momenta: 7 H 1.278863e-03 -1.073522e-03 7.679314e-06 1.065596e-01 -8.944983e-02 6.398688e-04 > Atom momenta: 0 C -5.586908e-03 4.457925e-03 -2.085955e-04 -4.655218e-01 3.714507e-01 -1.738095e-02 > Atom momenta: 1 C 3.496967e-02 -1.793085e-03 -1.884062e-05 2.913802e+00 -1.494064e-01 -1.569870e-03 > Atom momenta: 2 H -3.678109e-02 4.537864e-02 -2.215049e-04 -3.064736e+00 3.781115e+00 -1.845661e-02 > Atom momenta: 3 H -3.783223e-02 -2.396619e-02 -3.529466e-02 -3.152321e+00 -1.996951e+00 -2.940881e+00 > Atom momenta: 4 H -3.847302e-02 -2.482047e-02 3.534037e-02 -3.205714e+00 -2.068133e+00 2.944690e+00 > Atom momenta: 5 H 2.809640e-02 3.567593e-02 -5.957778e-02 2.341095e+00 2.972650e+00 -4.964240e+00 > Atom momenta: 6 H 2.688380e-02 3.589014e-02 6.002131e-02 2.240058e+00 2.990499e+00 5.001197e+00 > Atom momenta: 7 H 2.872338e-02 -7.082289e-02 -4.030166e-05 2.393338e+00 -5.901225e+00 -3.358083e-03 MPI processes: 2 MKL_NUM_THREADS:4 OMP_NUM_THREADS:2 command: mpirun -np 2 ../src/molds c2h6_pm3_davidsonCIS_singlet_force.in > temp.dat command: diff c2h6_pm3_davidsonCIS_singlet_force.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < Energy of MO: 0 occ -1.267346e+00 -3.448652e+01 < Energy of MO: 1 occ -8.274441e-01 -2.251608e+01 < Energy of MO: 2 occ -5.676823e-01 -1.544755e+01 < Energy of MO: 3 occ -5.623206e-01 -1.530165e+01 < Energy of MO: 4 occ -4.990213e-01 -1.357917e+01 < Energy of MO: 5 occ -4.428108e-01 -1.204959e+01 < Energy of MO: 6 occ -4.364713e-01 -1.187708e+01 < Energy of MO: 7 unocc 1.458240e-01 3.968104e+00 < Energy of MO: 8 unocc 1.466731e-01 3.991211e+00 < Energy of MO: 9 unocc 1.509548e-01 4.107723e+00 < Energy of MO: 10 unocc 1.540652e-01 4.192360e+00 < Energy of MO: 11 unocc 1.736394e-01 4.725006e+00 < Energy of MO: 12 unocc 1.783150e-01 4.852237e+00 < Energy of MO: 13 unocc 1.840269e-01 5.007667e+00 > Energy of MO: 0 occ -3.510045e+00 -9.551394e+01 > Energy of MO: 1 occ -3.065410e+00 -8.341473e+01 > Energy of MO: 2 occ -2.785450e+00 -7.579655e+01 > Energy of MO: 3 occ -2.783610e+00 -7.574649e+01 > Energy of MO: 4 occ -2.689211e+00 -7.317775e+01 > Energy of MO: 5 occ -2.630753e+00 -7.158701e+01 > Energy of MO: 6 occ -2.562924e+00 -6.974127e+01 > Energy of MO: 7 unocc -2.502274e+00 -6.809087e+01 > Energy of MO: 8 unocc -2.483355e+00 -6.757607e+01 > Energy of MO: 9 unocc -2.481353e+00 -6.752159e+01 > Energy of MO: 10 unocc -2.419834e+00 -6.584756e+01 > Energy of MO: 11 unocc -2.080647e+00 -5.661773e+01 > Energy of MO: 12 unocc -2.024323e+00 -5.508507e+01 > Energy of MO: 13 unocc -2.005299e+00 -5.456740e+01 < Electronic energy(SCF): -1.212596e+01 -3.299667e+02 > Electronic energy(SCF): 4.144028e+00 1.127656e+02 < Total Dipole moment(SCF): -1.756247e-02 -3.270272e-02 -1.363573e-02 3.954543e-02 -4.463936e-02 -8.312204e-02 -3.465858e-02 1.005145e-01 > Total Dipole moment(SCF): 6.569508e+00 -1.642166e-01 -1.821230e-02 6.571585e+00 1.669803e+01 -4.173971e-01 -4.629105e-02 1.670331e+01 < Electronic Dipole moment(SCF): 1.012444e-02 -2.136713e-02 5.086683e-04 2.364989e-02 2.573377e-02 -5.430985e-02 1.292906e-03 6.011205e-02 > Electronic Dipole moment(SCF): 6.597195e+00 -1.528810e-01 -4.067894e-03 6.598967e+00 1.676840e+01 -3.885849e-01 -1.033956e-02 1.677291e+01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.174044e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.159704e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 4.160154e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 3.677095e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 3.744781e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 3.752872e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 3.744436e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 4.258139e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -6.642274e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.524534e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 > Dimension of the expansion vectors reaches to the dimension of the CIS-matrix. > Hence, we go to the Direct-CIS. > ====== DONE: Davidson-CIS ===== < Davidson for PM3-CIS met convergence criterion(^^b > ====== START: Direct-CIS ===== < ====== DONE: Davidson-CIS ===== > ====== DONE: Direct-CIS ===== < Excitation energies: 1 2.692493e-01 7.326706e+00 6.090878e-01 (6 -> 8) < Excitation energies: 2 2.853618e-01 7.765152e+00 -8.573696e-01 (6 -> 7) < Excitation energies: 3 2.895809e-01 7.879962e+00 -7.894735e-01 (5 -> 7) < Excitation energies: 4 2.934327e-01 7.984775e+00 -7.664219e-01 (6 -> 10) > Excitation energies: 1 -5.303959e-02 -1.443292e+00 1.214425e-03 (6 -> 7) > Excitation energies: 2 -3.826123e-02 -1.041149e+00 2.816008e-02 (6 -> 7) > Excitation energies: 3 -1.758898e-02 -4.786244e-01 1.979767e-02 (6 -> 8) > Excitation energies: 4 2.750948e-02 7.485770e-01 9.723150e-01 (6 -> 7) < Total dipole moment: 0 -1.756247e-02 -3.270272e-02 -1.363573e-02 3.954543e-02 -4.463936e-02 -8.312204e-02 -3.465858e-02 1.005145e-01 < Total dipole moment: 1 -2.481911e-02 -8.193953e-02 -1.653058e-02 8.719710e-02 -6.308389e-02 -2.082695e-01 -4.201655e-02 2.216330e-01 < Total dipole moment: 2 -3.897313e-02 -3.848382e-02 -3.566963e-02 6.536231e-02 -9.905983e-02 -9.781612e-02 -9.066318e-02 1.661344e-01 < Total dipole moment: 3 -9.143994e-02 -5.150514e-02 -4.032905e-02 1.124299e-01 -2.324172e-01 -1.309130e-01 -1.025062e-01 2.857683e-01 < Total dipole moment: 4 1.043005e-01 8.521570e-02 2.357815e-02 1.367342e-01 2.651054e-01 2.165968e-01 5.992969e-02 3.475437e-01 > Total dipole moment: 0 6.569508e+00 -1.642166e-01 -1.821230e-02 6.571585e+00 1.669803e+01 -4.173971e-01 -4.629105e-02 1.670331e+01 > Total dipole moment: 1 6.569509e+00 -1.642166e-01 -1.821229e-02 6.571587e+00 1.669803e+01 -4.173971e-01 -4.629102e-02 1.670331e+01 > Total dipole moment: 2 6.570293e+00 -1.642197e-01 -1.820739e-02 6.572370e+00 1.670002e+01 -4.174050e-01 -4.627859e-02 1.670530e+01 > Total dipole moment: 3 6.570034e+00 -1.642295e-01 -1.821570e-02 6.572111e+00 1.669936e+01 -4.174297e-01 -4.629970e-02 1.670464e+01 > Total dipole moment: 4 7.501746e+00 -1.678247e-01 -1.234017e-02 7.503633e+00 1.906754e+01 -4.265680e-01 -3.136559e-02 1.907234e+01 < Electronic dipole moment: 0 1.012444e-02 -2.136713e-02 5.086683e-04 2.364989e-02 2.573377e-02 -5.430985e-02 1.292906e-03 6.011205e-02 < Electronic dipole moment: 1 2.867807e-03 -7.060394e-02 -2.386179e-03 7.070244e-02 7.289239e-03 -1.794574e-01 -6.065063e-03 1.797077e-01 < Electronic dipole moment: 2 -1.128621e-02 -2.714823e-02 -2.152523e-02 3.643817e-02 -2.868670e-02 -6.900394e-02 -5.471169e-02 9.261662e-02 < Electronic dipole moment: 3 -6.375303e-02 -4.016955e-02 -2.618465e-02 7.977266e-02 -1.620441e-01 -1.021008e-01 -6.655475e-02 2.027619e-01 < Electronic dipole moment: 4 1.319874e-01 9.655129e-02 3.772255e-02 1.678267e-01 3.354786e-01 2.454089e-01 9.588117e-02 4.265731e-01 > Electronic dipole moment: 0 6.597195e+00 -1.528810e-01 -4.067894e-03 6.598967e+00 1.676840e+01 -3.885849e-01 -1.033956e-02 1.677291e+01 > Electronic dipole moment: 1 6.597196e+00 -1.528811e-01 -4.067885e-03 6.598969e+00 1.676840e+01 -3.885850e-01 -1.033953e-02 1.677291e+01 > Electronic dipole moment: 2 6.597980e+00 -1.528841e-01 -4.062993e-03 6.599752e+00 1.677040e+01 -3.885928e-01 -1.032710e-02 1.677490e+01 > Electronic dipole moment: 3 6.597721e+00 -1.528939e-01 -4.071300e-03 6.599493e+00 1.676974e+01 -3.886176e-01 -1.034821e-02 1.677424e+01 > Electronic dipole moment: 4 7.529433e+00 -1.564891e-01 1.804232e-03 7.531059e+00 1.913791e+01 -3.977558e-01 4.585901e-03 1.914205e+01 < Transition dipole moment: 0 -> 1 1.118444e-01 1.561784e-01 2.573410e-02 1.938121e-01 2.842803e-01 3.969660e-01 6.540957e-02 4.926212e-01 < Transition dipole moment: 0 -> 2 -3.500864e-02 -6.457830e-02 -1.359872e+00 1.361854e+00 -8.898311e-02 -1.641417e-01 -3.456449e+00 3.461489e+00 < Transition dipole moment: 0 -> 3 1.620835e-01 1.345262e+00 -7.365429e-02 1.356992e+00 4.119753e-01 3.419316e+00 -1.872106e-01 3.449129e+00 < Transition dipole moment: 0 -> 4 1.749100e-03 9.050793e-02 1.317183e-01 1.598263e-01 4.445770e-03 2.300483e-01 3.347945e-01 4.062380e-01 > Transition dipole moment: 0 -> 1 -1.439809e-03 1.999898e-05 -3.105492e-06 1.439951e-03 -3.659630e-03 5.083233e-05 -7.893375e-06 3.659991e-03 > Transition dipole moment: 0 -> 2 -3.333316e-02 4.193204e-04 -3.371033e-04 3.333750e-02 -8.472446e-02 1.065806e-03 -8.568314e-04 8.473550e-02 > Transition dipole moment: 0 -> 3 -1.078189e-02 -7.811557e-05 -3.193556e-03 1.124517e-02 -2.740482e-02 -1.985500e-04 -8.117212e-03 2.858239e-02 > Transition dipole moment: 0 -> 4 -1.152947e+00 1.628560e-02 -6.981784e-03 1.153083e+00 -2.930500e+00 4.139388e-02 -1.774593e-02 2.930846e+00 < (inc. core rep.): -1.185671e+01 -3.226400e+02 < Total: -1.185671e+01 -3.226400e+02 > (inc. core rep.): 4.090989e+00 1.113224e+02 > Total: 4.090989e+00 1.113224e+02 < Energy of MO: 0 occ -1.267345e+00 -3.448648e+01 < Energy of MO: 1 occ -8.274435e-01 -2.251606e+01 < Energy of MO: 2 occ -5.676809e-01 -1.544751e+01 < Energy of MO: 3 occ -5.623204e-01 -1.530164e+01 < Energy of MO: 4 occ -4.990232e-01 -1.357922e+01 < Energy of MO: 5 occ -4.428092e-01 -1.204955e+01 < Energy of MO: 6 occ -4.364708e-01 -1.187707e+01 < Energy of MO: 7 unocc 1.458237e-01 3.968097e+00 < Energy of MO: 8 unocc 1.466727e-01 3.991199e+00 < Energy of MO: 9 unocc 1.509535e-01 4.107686e+00 < Energy of MO: 10 unocc 1.540650e-01 4.192356e+00 < Energy of MO: 11 unocc 1.736402e-01 4.725029e+00 < Energy of MO: 12 unocc 1.783152e-01 4.852242e+00 < Energy of MO: 13 unocc 1.840257e-01 5.007633e+00 > Energy of MO: 0 occ -3.509450e+00 -9.549775e+01 > Energy of MO: 1 occ -3.064964e+00 -8.340258e+01 > Energy of MO: 2 occ -2.785042e+00 -7.578547e+01 > Energy of MO: 3 occ -2.783203e+00 -7.573542e+01 > Energy of MO: 4 occ -2.688795e+00 -7.316641e+01 > Energy of MO: 5 occ -2.630331e+00 -7.157551e+01 > Energy of MO: 6 occ -2.562529e+00 -6.973052e+01 > Energy of MO: 7 unocc -2.501910e+00 -6.808099e+01 > Energy of MO: 8 unocc -2.482945e+00 -6.756492e+01 > Energy of MO: 9 unocc -2.480944e+00 -6.751046e+01 > Energy of MO: 10 unocc -2.419395e+00 -6.583560e+01 > Energy of MO: 11 unocc -2.080176e+00 -5.660492e+01 > Energy of MO: 12 unocc -2.023853e+00 -5.507229e+01 > Energy of MO: 13 unocc -2.004817e+00 -5.455429e+01 < Electronic energy(SCF): -1.212596e+01 -3.299668e+02 > Electronic energy(SCF): 4.140428e+00 1.126677e+02 < Core repulsion energy: 2.185487e+01 5.947059e+02 > Core repulsion energy: 2.185189e+01 5.946248e+02 < Total Dipole moment(SCF): -1.755280e-02 -3.269217e-02 -1.363068e-02 3.953067e-02 -4.461477e-02 -8.309522e-02 -3.464575e-02 1.004770e-01 > Total Dipole moment(SCF): 6.571679e+00 -1.642990e-01 -1.820391e-02 6.573758e+00 1.670355e+01 -4.176066e-01 -4.626973e-02 1.670883e+01 < Electronic Dipole moment(SCF): 1.013076e-02 -2.136458e-02 5.101794e-04 2.365032e-02 2.574983e-02 -5.430335e-02 1.296747e-03 6.011314e-02 > Electronic Dipole moment(SCF): 6.599549e+00 -1.529470e-01 -4.060994e-03 6.601322e+00 1.677438e+01 -3.887525e-01 -1.032202e-02 1.677889e+01 < Core Dipole moment: -2.768356e-02 -1.132759e-02 -1.414086e-02 3.308561e-02 -7.036460e-02 -2.879186e-02 -3.594249e-02 8.409525e-02 > Core Dipole moment: -2.786938e-02 -1.135208e-02 -1.414292e-02 3.325047e-02 -7.083690e-02 -2.885412e-02 -3.594771e-02 8.451429e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.174067e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.159680e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 4.160278e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 3.677093e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 3.744814e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 3.752806e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 3.744385e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 4.258093e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -6.652898e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.524904e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 > Dimension of the expansion vectors reaches to the dimension of the CIS-matrix. > Hence, we go to the Direct-CIS. > ====== DONE: Davidson-CIS ===== < Davidson for PM3-CIS met convergence criterion(^^b > ====== START: Direct-CIS ===== < ====== DONE: Davidson-CIS ===== > ====== DONE: Direct-CIS ===== < Excitation energies: 1 2.692487e-01 7.326689e+00 6.091372e-01 (6 -> 8) < Excitation energies: 2 2.853613e-01 7.765139e+00 -8.574046e-01 (6 -> 7) < Excitation energies: 3 2.895797e-01 7.879927e+00 -7.895937e-01 (5 -> 7) < Excitation energies: 4 2.934328e-01 7.984775e+00 -7.664853e-01 (6 -> 10) > Excitation energies: 1 -5.302059e-02 -1.442775e+00 1.215672e-03 (6 -> 7) > Excitation energies: 2 -3.820453e-02 -1.039607e+00 2.822689e-02 (6 -> 7) > Excitation energies: 3 -1.763534e-02 -4.798860e-01 2.004123e-02 (6 -> 8) > Excitation energies: 4 2.747662e-02 7.476828e-01 9.723402e-01 (6 -> 7) < Total dipole moment: 0 -1.755280e-02 -3.269217e-02 -1.363068e-02 3.953067e-02 -4.461477e-02 -8.309522e-02 -3.464575e-02 1.004770e-01 < Total dipole moment: 1 -2.481385e-02 -8.190974e-02 -1.653884e-02 8.716918e-02 -6.307054e-02 -2.081938e-01 -4.203756e-02 2.215620e-01 < Total dipole moment: 2 -3.891686e-02 -3.846568e-02 -3.562744e-02 6.529506e-02 -9.891682e-02 -9.777003e-02 -9.055593e-02 1.659635e-01 < Total dipole moment: 3 -9.139062e-02 -5.146858e-02 -4.029953e-02 1.123624e-01 -2.322918e-01 -1.308201e-01 -1.024312e-01 2.855968e-01 < Total dipole moment: 4 1.042771e-01 8.517004e-02 2.358373e-02 1.366888e-01 2.650459e-01 2.164807e-01 5.994387e-02 3.474284e-01 > Total dipole moment: 0 6.571679e+00 -1.642990e-01 -1.820391e-02 6.573758e+00 1.670355e+01 -4.176066e-01 -4.626973e-02 1.670883e+01 > Total dipole moment: 1 6.571681e+00 -1.642990e-01 -1.820390e-02 6.573760e+00 1.670355e+01 -4.176066e-01 -4.626971e-02 1.670883e+01 > Total dipole moment: 2 6.572469e+00 -1.643022e-01 -1.819898e-02 6.574548e+00 1.670555e+01 -4.176146e-01 -4.625721e-02 1.671084e+01 > Total dipole moment: 3 6.572216e+00 -1.643122e-01 -1.820741e-02 6.574295e+00 1.670491e+01 -4.176400e-01 -4.627863e-02 1.671019e+01 > Total dipole moment: 4 7.505072e+00 -1.679808e-01 -1.233031e-02 7.506961e+00 1.907599e+01 -4.269646e-01 -3.134052e-02 1.908080e+01 < Electronic dipole moment: 0 1.013076e-02 -2.136458e-02 5.101794e-04 2.365032e-02 2.574983e-02 -5.430335e-02 1.296747e-03 6.011314e-02 < Electronic dipole moment: 1 2.869705e-03 -7.058215e-02 -2.397983e-03 7.068116e-02 7.294064e-03 -1.794020e-01 -6.095066e-03 1.796536e-01 < Electronic dipole moment: 2 -1.123331e-02 -2.713810e-02 -2.148658e-02 3.639143e-02 -2.855222e-02 -6.897817e-02 -5.461344e-02 9.249781e-02 < Electronic dipole moment: 3 -6.370706e-02 -4.014099e-02 -2.615867e-02 7.971301e-02 -1.619272e-01 -1.020282e-01 -6.648872e-02 2.026103e-01 < Electronic dipole moment: 4 1.319606e-01 9.649763e-02 3.772459e-02 1.677753e-01 3.354105e-01 2.452726e-01 9.588636e-02 4.264423e-01 > Electronic dipole moment: 0 6.599549e+00 -1.529470e-01 -4.060994e-03 6.601322e+00 1.677438e+01 -3.887525e-01 -1.032202e-02 1.677889e+01 > Electronic dipole moment: 1 6.599550e+00 -1.529470e-01 -4.060985e-03 6.601324e+00 1.677439e+01 -3.887525e-01 -1.032200e-02 1.677889e+01 > Electronic dipole moment: 2 6.600339e+00 -1.529501e-01 -4.056068e-03 6.602112e+00 1.677639e+01 -3.887605e-01 -1.030950e-02 1.678090e+01 > Electronic dipole moment: 3 6.600085e+00 -1.529601e-01 -4.064495e-03 6.601859e+00 1.677575e+01 -3.887859e-01 -1.033092e-02 1.678026e+01 > Electronic dipole moment: 4 7.532941e+00 -1.566287e-01 1.812609e-03 7.534569e+00 1.914683e+01 -3.981105e-01 4.607194e-03 1.915097e+01 < Transition dipole moment: 0 -> 1 1.118800e-01 1.561396e-01 2.572400e-02 1.938000e-01 2.843708e-01 3.968674e-01 6.538389e-02 4.925906e-01 < Transition dipole moment: 0 -> 2 -3.499928e-02 -6.456249e-02 -1.359875e+00 1.361857e+00 -8.895931e-02 -1.641015e-01 -3.456458e+00 3.461495e+00 < Transition dipole moment: 0 -> 3 1.620470e-01 1.345283e+00 -7.363024e-02 1.357007e+00 4.118824e-01 3.419370e+00 -1.871494e-01 3.449169e+00 < Transition dipole moment: 0 -> 4 1.745890e-03 9.046620e-02 1.316832e-01 1.597737e-01 4.437610e-03 2.299422e-01 3.347053e-01 4.061043e-01 > Transition dipole moment: 0 -> 1 -1.440834e-03 2.005146e-05 -3.101888e-06 1.440977e-03 -3.662235e-03 5.096573e-05 -7.884213e-06 3.662598e-03 > Transition dipole moment: 0 -> 2 -3.340172e-02 4.210415e-04 -3.373226e-04 3.340608e-02 -8.489872e-02 1.070181e-03 -8.573886e-04 8.490980e-02 > Transition dipole moment: 0 -> 3 -1.076436e-02 -7.793970e-05 -3.228219e-03 1.123828e-02 -2.736028e-02 -1.981030e-04 -8.205317e-03 2.856486e-02 > Transition dipole moment: 0 -> 4 -1.152616e+00 1.631400e-02 -6.964453e-03 1.152752e+00 -2.929658e+00 4.146606e-02 -1.770188e-02 2.930005e+00 < Core kinetic: 1.637064e-06 4.454713e-05 < Core repulsion: 2.185487e+01 5.947059e+02 > Core kinetic: 2.073752e-03 5.643012e-02 > Core repulsion: 2.185189e+01 5.946248e+02 < (inc. core rep.): -1.185671e+01 -3.226401e+02 < Total: -1.185671e+01 -3.226400e+02 < Error: -1.769128e-07 -4.814080e-06 > (inc. core rep.): 4.087408e+00 1.112249e+02 > Total: 4.089481e+00 1.112813e+02 > Error: 1.507187e-03 4.101297e-02 < Atom coordinates: 0 C 4.709086e-06 3.779212e-02 -4.591713e-07 2.491941e-06 1.999873e-02 -2.429830e-07 < Atom coordinates: 1 C 2.822868e+00 -2.834450e-02 3.779465e-03 1.493797e+00 -1.499926e-02 2.000007e-03 < Atom coordinates: 2 H -6.614189e-01 1.967410e+00 1.889422e-03 -3.500078e-01 1.041108e+00 9.998393e-04 < Atom coordinates: 3 H -6.956145e-01 -9.835966e-01 -1.738539e+00 -3.681033e-01 -5.204969e-01 -9.199953e-01 < Atom coordinates: 4 H -6.992077e-01 -9.841671e-01 1.703774e+00 -3.700048e-01 -5.207988e-01 9.015982e-01 < Atom coordinates: 5 H 3.499595e+00 9.826567e-01 -1.702077e+00 1.851906e+00 5.199995e-01 -9.007002e-01 < Atom coordinates: 6 H 3.458211e+00 9.902156e-01 1.719651e+00 1.830006e+00 5.239995e-01 9.100003e-01 < Atom coordinates: 7 H 3.514903e+00 -1.965514e+00 7.191282e-08 1.860006e+00 -1.040105e+00 3.805462e-08 > Atom coordinates: 0 C -4.535980e-06 3.779801e-02 -1.727175e-07 -2.400337e-06 2.000184e-02 -9.139814e-08 > Atom coordinates: 1 C 2.822901e+00 -2.834729e-02 3.779437e-03 1.493815e+00 -1.500074e-02 1.999992e-03 > Atom coordinates: 2 H -6.617502e-01 1.967823e+00 1.887633e-03 -3.501831e-01 1.041327e+00 9.988922e-04 > Atom coordinates: 3 H -6.959640e-01 -9.838286e-01 -1.738881e+00 -3.682883e-01 -5.206197e-01 -9.201764e-01 > Atom coordinates: 4 H -6.995605e-01 -9.844037e-01 1.704111e+00 -3.701915e-01 -5.209240e-01 9.017766e-01 > Atom coordinates: 5 H 3.499849e+00 9.829937e-01 -1.702638e+00 1.852040e+00 5.201778e-01 -9.009970e-01 > Atom coordinates: 6 H 3.458452e+00 9.905546e-01 1.720216e+00 1.830134e+00 5.241789e-01 9.102992e-01 > Atom coordinates: 7 H 3.515161e+00 -1.966171e+00 -3.699594e-07 1.860143e+00 -1.040453e+00 -1.957741e-07 < Atom momenta: 0 C 1.196909e-03 -6.113083e-04 -1.167013e-04 9.973088e-02 -5.093647e-02 -9.723982e-03 < Atom momenta: 1 C -1.304522e-03 3.547382e-04 3.137908e-06 -1.086976e-01 2.955810e-02 2.614620e-04 < Atom momenta: 2 H -3.139705e-04 3.386551e-04 -6.474179e-06 -2.616118e-02 2.821799e-02 -5.394524e-04 < Atom momenta: 3 H -1.336367e-04 1.242461e-04 1.879129e-04 -1.113510e-02 1.035264e-02 1.565760e-02 < Atom momenta: 4 H -1.920786e-04 4.772782e-05 -7.078814e-05 -1.600469e-02 3.976858e-03 -5.898329e-03 < Atom momenta: 5 H 2.344975e-04 -1.893661e-05 -8.940752e-06 1.953920e-02 -1.577868e-03 -7.449764e-04 < Atom momenta: 6 H 2.566181e-04 -1.948298e-05 1.031997e-05 2.138237e-02 -1.623393e-03 8.598979e-04 < Atom momenta: 7 H 2.561831e-04 -2.156393e-04 1.533549e-06 2.134612e-02 -1.796787e-02 1.277810e-04 > Atom momenta: 0 C -1.150913e-03 8.862088e-04 -4.373568e-05 -9.589829e-02 7.384218e-02 -3.644218e-03 > Atom momenta: 1 C 7.007835e-03 -3.565684e-04 -3.781031e-06 5.839186e-01 -2.971059e-02 -3.150495e-04 > Atom momenta: 2 H -7.377566e-03 9.139871e-03 -4.464364e-05 -6.147260e-01 7.615677e-01 -3.719873e-03 > Atom momenta: 3 H -7.585053e-03 -4.820936e-03 -7.103878e-03 -6.320146e-01 -4.016982e-01 -5.919213e-01 > Atom momenta: 4 H -7.714164e-03 -4.994006e-03 7.114984e-03 -6.427726e-01 -4.161190e-01 5.928467e-01 > Atom momenta: 5 H 5.645373e-03 7.163996e-03 -1.196402e-02 4.703933e-01 5.969305e-01 -9.968865e-01 > Atom momenta: 6 H 5.401707e-03 7.206708e-03 1.205297e-02 4.500901e-01 6.004895e-01 1.004298e+00 > Atom momenta: 7 H 5.772781e-03 -1.422527e-02 -7.895837e-06 4.810094e-01 -1.185302e+00 -6.579103e-04 < Energy of MO: 0 occ -1.267340e+00 -3.448636e+01 < Energy of MO: 1 occ -8.274415e-01 -2.251601e+01 < Energy of MO: 2 occ -5.676764e-01 -1.544738e+01 < Energy of MO: 3 occ -5.623196e-01 -1.530162e+01 < Energy of MO: 4 occ -4.990295e-01 -1.357939e+01 < Energy of MO: 5 occ -4.428038e-01 -1.204940e+01 < Energy of MO: 6 occ -4.364690e-01 -1.187702e+01 < Energy of MO: 7 unocc 1.458229e-01 3.968074e+00 < Energy of MO: 8 unocc 1.466710e-01 3.991154e+00 < Energy of MO: 9 unocc 1.509490e-01 4.107563e+00 < Energy of MO: 10 unocc 1.540644e-01 4.192339e+00 < Energy of MO: 11 unocc 1.736432e-01 4.725109e+00 < Energy of MO: 12 unocc 1.783157e-01 4.852257e+00 < Energy of MO: 13 unocc 1.840218e-01 5.007529e+00 > Energy of MO: 0 occ -3.507662e+00 -9.544912e+01 > Energy of MO: 1 occ -3.063622e+00 -8.336605e+01 > Energy of MO: 2 occ -2.783818e+00 -7.575214e+01 > Energy of MO: 3 occ -2.781981e+00 -7.570216e+01 > Energy of MO: 4 occ -2.687542e+00 -7.313234e+01 > Energy of MO: 5 occ -2.629061e+00 -7.154096e+01 > Energy of MO: 6 occ -2.561341e+00 -6.969820e+01 > Energy of MO: 7 unocc -2.500819e+00 -6.805129e+01 > Energy of MO: 8 unocc -2.481714e+00 -6.753141e+01 > Energy of MO: 9 unocc -2.479714e+00 -6.747700e+01 > Energy of MO: 10 unocc -2.418073e+00 -6.579964e+01 > Energy of MO: 11 unocc -2.078761e+00 -5.656642e+01 > Energy of MO: 12 unocc -2.022442e+00 -5.503389e+01 > Energy of MO: 13 unocc -2.003369e+00 -5.451487e+01 < Electronic energy(SCF): -1.212596e+01 -3.299668e+02 > Electronic energy(SCF): 4.129625e+00 1.123737e+02 < Core repulsion energy: 2.185480e+01 5.947040e+02 > Core repulsion energy: 2.184288e+01 5.943799e+02 < Total Dipole moment(SCF): -1.752533e-02 -3.266335e-02 -1.361729e-02 3.949003e-02 -4.454495e-02 -8.302197e-02 -3.461171e-02 1.003737e-01 > Total Dipole moment(SCF): 6.578201e+00 -1.645469e-01 -1.818947e-02 6.580284e+00 1.672012e+01 -4.182365e-01 -4.623303e-02 1.672542e+01 < Electronic Dipole moment(SCF): 1.014817e-02 -2.135974e-02 5.129543e-04 2.365348e-02 2.579408e-02 -5.429107e-02 1.303800e-03 6.012116e-02 > Electronic Dipole moment(SCF): 6.606618e+00 -1.531453e-01 -4.050993e-03 6.608394e+00 1.679235e+01 -3.892566e-01 -1.029660e-02 1.679687e+01 < Core Dipole moment: -2.767350e-02 -1.130360e-02 -1.413025e-02 3.306445e-02 -7.033903e-02 -2.873090e-02 -3.591551e-02 8.404147e-02 > Core Dipole moment: -2.841692e-02 -1.140160e-02 -1.413848e-02 3.372557e-02 -7.222862e-02 -2.897998e-02 -3.593644e-02 8.572187e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.174073e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.159646e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 4.160371e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 3.677045e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 3.744799e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 3.752700e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 3.744293e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 4.257983e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -6.684824e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.526014e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 > Dimension of the expansion vectors reaches to the dimension of the CIS-matrix. > Hence, we go to the Direct-CIS. > ====== DONE: Davidson-CIS ===== < Davidson for PM3-CIS met convergence criterion(^^b > ====== START: Direct-CIS ===== < ====== DONE: Davidson-CIS ===== > ====== DONE: Direct-CIS ===== < Excitation energies: 1 2.692462e-01 7.326622e+00 6.092490e-01 (6 -> 8) < Excitation energies: 2 2.853596e-01 7.765091e+00 -8.574730e-01 (6 -> 7) < Excitation energies: 3 2.895754e-01 7.879810e+00 -7.898905e-01 (5 -> 7) < Excitation energies: 4 2.934324e-01 7.984765e+00 -7.666801e-01 (6 -> 10) > Excitation energies: 1 -5.296334e-02 -1.441217e+00 1.218119e-03 (6 -> 7) > Excitation energies: 2 -3.803349e-02 -1.034952e+00 2.841251e-02 (6 -> 7) > Excitation energies: 3 -1.777442e-02 -4.836704e-01 2.076866e-02 (6 -> 8) > Excitation energies: 4 2.737765e-02 7.449899e-01 9.724159e-01 (6 -> 7) < Total dipole moment: 0 -1.752533e-02 -3.266335e-02 -1.361729e-02 3.949003e-02 -4.454495e-02 -8.302197e-02 -3.461171e-02 1.003737e-01 < Total dipole moment: 1 -2.479440e-02 -8.182268e-02 -1.655925e-02 8.708571e-02 -6.302108e-02 -2.079725e-01 -4.208943e-02 2.213499e-01 < Total dipole moment: 2 -3.877291e-02 -3.841954e-02 -3.552311e-02 6.512519e-02 -9.855092e-02 -9.765274e-02 -9.029075e-02 1.655318e-01 < Total dipole moment: 3 -9.125542e-02 -5.137085e-02 -4.022639e-02 1.121815e-01 -2.319482e-01 -1.305717e-01 -1.022453e-01 2.851369e-01 < Total dipole moment: 4 1.041996e-01 8.502881e-02 2.359739e-02 1.365441e-01 2.648491e-01 2.161217e-01 5.997860e-02 3.470606e-01 > Total dipole moment: 0 6.578201e+00 -1.645469e-01 -1.818947e-02 6.580284e+00 1.672012e+01 -4.182365e-01 -4.623303e-02 1.672542e+01 > Total dipole moment: 1 6.578203e+00 -1.645469e-01 -1.818946e-02 6.580286e+00 1.672013e+01 -4.182366e-01 -4.623301e-02 1.672542e+01 > Total dipole moment: 2 6.579005e+00 -1.645503e-01 -1.818448e-02 6.581087e+00 1.672216e+01 -4.182452e-01 -4.622035e-02 1.672746e+01 > Total dipole moment: 3 6.578772e+00 -1.645610e-01 -1.819327e-02 6.580855e+00 1.672157e+01 -4.182725e-01 -4.624268e-02 1.672687e+01 > Total dipole moment: 4 7.515065e+00 -1.684385e-01 -1.231418e-02 7.516962e+00 1.910139e+01 -4.281280e-01 -3.129953e-02 1.910622e+01 < Electronic dipole moment: 0 1.014817e-02 -2.135974e-02 5.129543e-04 2.365348e-02 2.579408e-02 -5.429107e-02 1.303800e-03 6.012116e-02 < Electronic dipole moment: 1 2.879104e-03 -7.051907e-02 -2.429004e-03 7.061961e-02 7.317954e-03 -1.792416e-01 -6.173915e-03 1.794972e-01 < Electronic dipole moment: 2 -1.109941e-02 -2.711593e-02 -2.139286e-02 3.627844e-02 -2.821188e-02 -6.892184e-02 -5.437524e-02 9.221061e-02 < Electronic dipole moment: 3 -6.358192e-02 -4.006724e-02 -2.609615e-02 7.955535e-02 -1.616092e-01 -1.018408e-01 -6.632980e-02 2.022096e-01 < Electronic dipole moment: 4 1.318731e-01 9.633241e-02 3.772764e-02 1.676121e-01 3.351881e-01 2.448526e-01 9.589411e-02 4.260276e-01 > Electronic dipole moment: 0 6.606618e+00 -1.531453e-01 -4.050993e-03 6.608394e+00 1.679235e+01 -3.892566e-01 -1.029660e-02 1.679687e+01 > Electronic dipole moment: 1 6.606620e+00 -1.531453e-01 -4.050984e-03 6.608396e+00 1.679236e+01 -3.892566e-01 -1.029658e-02 1.679687e+01 > Electronic dipole moment: 2 6.607421e+00 -1.531487e-01 -4.046002e-03 6.609197e+00 1.679439e+01 -3.892652e-01 -1.028391e-02 1.679891e+01 > Electronic dipole moment: 3 6.607189e+00 -1.531594e-01 -4.054788e-03 6.608965e+00 1.679380e+01 -3.892925e-01 -1.030625e-02 1.679832e+01 > Electronic dipole moment: 4 7.543482e+00 -1.570369e-01 1.824298e-03 7.545116e+00 1.917362e+01 -3.991480e-01 4.636903e-03 1.917778e+01 < Transition dipole moment: 0 -> 1 1.119984e-01 1.560199e-01 2.569334e-02 1.937679e-01 2.846715e-01 3.965631e-01 6.530598e-02 4.925090e-01 < Transition dipole moment: 0 -> 2 -3.496928e-02 -6.451189e-02 -1.359886e+00 1.361864e+00 -8.888307e-02 -1.639729e-01 -3.456486e+00 3.461515e+00 < Transition dipole moment: 0 -> 3 1.619297e-01 1.345347e+00 -7.355501e-02 1.357052e+00 4.115843e-01 3.419532e+00 -1.869582e-01 3.449283e+00 < Transition dipole moment: 0 -> 4 1.736620e-03 9.034608e-02 1.315873e-01 1.596266e-01 4.414048e-03 2.296369e-01 3.344617e-01 4.057305e-01 > Transition dipole moment: 0 -> 1 -1.442354e-03 2.017568e-05 -3.082101e-06 1.442499e-03 -3.666100e-03 5.128148e-05 -7.833921e-06 3.666467e-03 > Transition dipole moment: 0 -> 2 -3.358921e-02 4.257654e-04 -3.375567e-04 3.359360e-02 -8.537527e-02 1.082188e-03 -8.579838e-04 8.538643e-02 > Transition dipole moment: 0 -> 3 -1.071502e-02 -7.746637e-05 -3.330967e-03 1.122110e-02 -2.723488e-02 -1.968999e-04 -8.466475e-03 2.852119e-02 > Transition dipole moment: 0 -> 4 -1.151610e+00 1.638972e-02 -6.910492e-03 1.151747e+00 -2.927100e+00 4.165852e-02 -1.756472e-02 2.927449e+00 < Core kinetic: 6.545415e-06 1.781112e-04 < Core repulsion: 2.185480e+01 5.947040e+02 > Core kinetic: 8.285729e-03 2.254680e-01 > Core repulsion: 2.184288e+01 5.943799e+02 < (inc. core rep.): -1.185671e+01 -3.226402e+02 < Total: -1.185671e+01 -3.226400e+02 < Error: -1.943798e-07 -5.289386e-06 > (inc. core rep.): 4.076661e+00 1.109325e+02 > Total: 4.084947e+00 1.111580e+02 > Error: 6.041413e-03 1.643965e-01 < Atom coordinates: 0 C 1.883524e-05 3.778490e-02 -1.836477e-06 9.967178e-06 1.999491e-02 -9.718219e-07 < Atom coordinates: 1 C 2.822852e+00 -2.834031e-02 3.779502e-03 1.493789e+00 -1.499705e-02 2.000026e-03 < Atom coordinates: 2 H -6.614631e-01 1.967457e+00 1.888512e-03 -3.500312e-01 1.041134e+00 9.993573e-04 < Atom coordinates: 3 H -6.956333e-01 -9.835792e-01 -1.738513e+00 -3.681133e-01 -5.204877e-01 -9.199813e-01 < Atom coordinates: 4 H -6.992347e-01 -9.841604e-01 1.703764e+00 -3.700191e-01 -5.207953e-01 9.015930e-01 < Atom coordinates: 5 H 3.499628e+00 9.826541e-01 -1.702078e+00 1.851923e+00 5.199981e-01 -9.007009e-01 < Atom coordinates: 6 H 3.458247e+00 9.902129e-01 1.719653e+00 1.830025e+00 5.239981e-01 9.100010e-01 < Atom coordinates: 7 H 3.514939e+00 -1.965545e+00 2.876725e-07 1.860025e+00 -1.040121e+00 1.522297e-07 > Atom coordinates: 0 C -1.811141e-05 3.780847e-02 -6.882493e-07 -9.584146e-06 2.000738e-02 -3.642058e-07 > Atom coordinates: 1 C 2.822983e+00 -2.835150e-02 3.779393e-03 1.493858e+00 -1.500297e-02 1.999969e-03 > Atom coordinates: 2 H -6.627881e-01 1.969108e+00 1.881352e-03 -3.507323e-01 1.042007e+00 9.955684e-04 > Atom coordinates: 3 H -6.970311e-01 -9.845068e-01 -1.739881e+00 -3.688529e-01 -5.209786e-01 -9.207052e-01 > Atom coordinates: 4 H -7.006458e-01 -9.851062e-01 1.705112e+00 -3.707658e-01 -5.212957e-01 9.023063e-01 > Atom coordinates: 5 H 3.500643e+00 9.840015e-01 -1.704321e+00 1.852460e+00 5.207111e-01 -9.018876e-01 > Atom coordinates: 6 H 3.459212e+00 9.915684e-01 1.721912e+00 1.830536e+00 5.247154e-01 9.111965e-01 > Atom coordinates: 7 H 3.515974e+00 -1.968173e+00 -1.481149e-06 1.860573e+00 -1.041512e+00 -7.837904e-07 < Center of Mass: 1.409688e+00 4.008515e-03 9.965585e-04 7.459748e-01 2.121215e-03 5.273560e-04 > Center of Mass: 1.409688e+00 4.008513e-03 9.965584e-04 7.459748e-01 2.121214e-03 5.273560e-04 < Atom momenta: 0 C 2.393569e-03 -1.222237e-03 -2.333523e-04 1.994410e-01 -1.018413e-01 -1.944377e-02 < Atom momenta: 1 C -2.608762e-03 7.092900e-04 6.274581e-06 -2.173717e-01 5.910066e-02 5.228212e-04 < Atom momenta: 2 H -6.277919e-04 6.769671e-04 -1.294008e-05 -5.230993e-02 5.640740e-02 -1.078215e-03 < Atom momenta: 3 H -2.672700e-04 2.484569e-04 3.757493e-04 -2.226992e-02 2.070234e-02 3.130881e-02 < Atom momenta: 4 H -3.841250e-04 9.546534e-05 -1.415586e-04 -3.200671e-02 7.954524e-03 -1.179519e-02 < Atom momenta: 5 H 4.689413e-04 -3.790283e-05 -1.783315e-05 3.907392e-02 -3.158204e-03 -1.485924e-03 < Atom momenta: 6 H 5.131767e-04 -3.899572e-05 2.059271e-05 4.275978e-02 -3.249267e-03 1.715860e-03 < Atom momenta: 7 H 5.122618e-04 -4.310438e-04 3.067626e-06 4.268354e-02 -3.591616e-02 2.556059e-04 > Atom momenta: 0 C -2.293536e-03 1.773776e-03 -8.689069e-05 -1.911058e-01 1.477975e-01 -7.240053e-03 > Atom momenta: 1 C 1.401235e-02 -7.136533e-04 -7.560669e-06 1.167561e+00 -5.946423e-02 -6.299828e-04 > Atom momenta: 2 H -1.474978e-02 1.826361e-02 -8.925251e-05 -1.229006e+00 1.521791e+00 -7.436848e-03 > Atom momenta: 3 H -1.516546e-02 -9.634889e-03 -1.419647e-02 -1.263642e+00 -8.028145e-01 -1.182902e+00 > Atom momenta: 4 H -1.542341e-02 -9.980513e-03 1.421816e-02 -1.285135e+00 -8.316132e-01 1.184709e+00 > Atom momenta: 5 H 1.128419e-02 1.432071e-02 -2.391579e-02 9.402402e-01 1.193255e+00 -1.992752e+00 > Atom momenta: 6 H 1.079715e-02 1.440616e-02 2.409363e-02 8.996583e-01 1.200374e+00 2.007570e+00 > Atom momenta: 7 H 1.153850e-02 -2.843520e-02 -1.582643e-05 9.614301e-01 -2.369326e+00 -1.318716e-03 < Energy of MO: 0 occ -1.267333e+00 -3.448617e+01 < Energy of MO: 1 occ -8.274383e-01 -2.251592e+01 < Energy of MO: 2 occ -5.676689e-01 -1.544718e+01 < Energy of MO: 3 occ -5.623184e-01 -1.530159e+01 < Energy of MO: 4 occ -4.990400e-01 -1.357968e+01 < Energy of MO: 5 occ -4.427948e-01 -1.204916e+01 < Energy of MO: 6 occ -4.364660e-01 -1.187694e+01 < Energy of MO: 7 unocc 1.458214e-01 3.968035e+00 < Energy of MO: 8 unocc 1.466681e-01 3.991075e+00 < Energy of MO: 9 unocc 1.509413e-01 4.107354e+00 < Energy of MO: 10 unocc 1.540632e-01 4.192307e+00 < Energy of MO: 11 unocc 1.736482e-01 4.725245e+00 < Energy of MO: 12 unocc 1.783166e-01 4.852280e+00 < Energy of MO: 13 unocc 1.840154e-01 5.007355e+00 > Energy of MO: 0 occ -3.504682e+00 -9.536802e+01 > Energy of MO: 1 occ -3.061381e+00 -8.330509e+01 > Energy of MO: 2 occ -2.781773e+00 -7.569650e+01 > Energy of MO: 3 occ -2.779940e+00 -7.564662e+01 > Energy of MO: 4 occ -2.685452e+00 -7.307545e+01 > Energy of MO: 5 occ -2.626939e+00 -7.148323e+01 > Energy of MO: 6 occ -2.559359e+00 -6.964427e+01 > Energy of MO: 7 unocc -2.498996e+00 -6.800168e+01 > Energy of MO: 8 unocc -2.479658e+00 -6.747548e+01 > Energy of MO: 9 unocc -2.477663e+00 -6.742117e+01 > Energy of MO: 10 unocc -2.415866e+00 -6.573958e+01 > Energy of MO: 11 unocc -2.076400e+00 -5.650216e+01 > Energy of MO: 12 unocc -2.020087e+00 -5.496980e+01 > Energy of MO: 13 unocc -2.000952e+00 -5.444910e+01 < Electronic energy(SCF): -1.212597e+01 -3.299669e+02 > Electronic energy(SCF): 4.111603e+00 1.118833e+02 < Core repulsion energy: 2.185468e+01 5.947008e+02 > Core repulsion energy: 2.182791e+01 5.939725e+02 < Total Dipole moment(SCF): -1.748084e-02 -3.261663e-02 -1.359581e-02 3.942423e-02 -4.443187e-02 -8.290321e-02 -3.455711e-02 1.002064e-01 > Total Dipole moment(SCF): 6.589089e+00 -1.649605e-01 -1.817177e-02 6.591178e+00 1.674780e+01 -4.192879e-01 -4.618805e-02 1.675311e+01 < Electronic Dipole moment(SCF): 1.017590e-02 -2.135297e-02 5.167497e-04 2.365936e-02 2.586456e-02 -5.427385e-02 1.313447e-03 6.013611e-02 > Electronic Dipole moment(SCF): 6.618419e+00 -1.534763e-01 -4.040631e-03 6.620199e+00 1.682235e+01 -3.900979e-01 -1.027026e-02 1.682687e+01 < Core Dipole moment: -2.765674e-02 -1.126365e-02 -1.411256e-02 3.302922e-02 -7.029643e-02 -2.862936e-02 -3.587055e-02 8.395192e-02 > Core Dipole moment: -2.933001e-02 -1.148421e-02 -1.413114e-02 3.452283e-02 -7.454946e-02 -2.918997e-02 -3.591779e-02 8.774829e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.174037e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.159594e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 4.160300e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 3.676911e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 3.744676e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 3.752534e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 3.744136e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 4.257749e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -6.738193e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.527860e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 > Dimension of the expansion vectors reaches to the dimension of the CIS-matrix. > Hence, we go to the Direct-CIS. > ====== DONE: Davidson-CIS ===== < Davidson for PM3-CIS met convergence criterion(^^b > ====== START: Direct-CIS ===== < ====== DONE: Davidson-CIS ===== > ====== DONE: Direct-CIS ===== < Excitation energies: 1 2.692421e-01 7.326508e+00 6.094267e-01 (6 -> 8) < Excitation energies: 2 2.853566e-01 7.765009e+00 -8.575775e-01 (6 -> 7) < Excitation energies: 3 2.895681e-01 7.879613e+00 -7.903693e-01 (5 -> 7) < Excitation energies: 4 2.934317e-01 7.984746e+00 -7.670059e-01 (6 -> 10) > Excitation energies: 1 -5.286820e-02 -1.438628e+00 1.221298e-03 (6 -> 7) > Excitation energies: 2 -3.774621e-02 -1.027135e+00 2.872466e-02 (6 -> 7) > Excitation energies: 3 -1.800621e-02 -4.899778e-01 2.196998e-02 (6 -> 8) > Excitation energies: 4 2.721162e-02 7.404718e-01 9.725418e-01 (6 -> 7) < Total dipole moment: 0 -1.748084e-02 -3.261663e-02 -1.359581e-02 3.942423e-02 -4.443187e-02 -8.290321e-02 -3.455711e-02 1.002064e-01 < Total dipole moment: 1 -2.476177e-02 -8.167742e-02 -1.659226e-02 8.694624e-02 -6.293815e-02 -2.076033e-01 -4.217334e-02 2.209953e-01 < Total dipole moment: 2 -3.853994e-02 -3.834490e-02 -3.535501e-02 6.485087e-02 -9.795877e-02 -9.746303e-02 -8.986350e-02 1.648345e-01 < Total dipole moment: 3 -9.103444e-02 -5.121152e-02 -4.010830e-02 1.118864e-01 -2.313865e-01 -1.301667e-01 -1.019452e-01 2.843869e-01 < Total dipole moment: 4 1.040675e-01 8.479008e-02 2.361838e-02 1.362983e-01 2.645132e-01 2.155149e-01 6.003195e-02 3.464358e-01 > Total dipole moment: 0 6.589089e+00 -1.649605e-01 -1.817177e-02 6.591178e+00 1.674780e+01 -4.192879e-01 -4.618805e-02 1.675311e+01 > Total dipole moment: 1 6.589090e+00 -1.649605e-01 -1.817176e-02 6.591180e+00 1.674780e+01 -4.192879e-01 -4.618803e-02 1.675311e+01 > Total dipole moment: 2 6.589914e+00 -1.649643e-01 -1.816667e-02 6.592004e+00 1.674989e+01 -4.192975e-01 -4.617509e-02 1.675521e+01 > Total dipole moment: 3 6.589718e+00 -1.649764e-01 -1.817608e-02 6.591807e+00 1.674939e+01 -4.193282e-01 -4.619899e-02 1.675471e+01 > Total dipole moment: 4 7.531760e+00 -1.691986e-01 -1.229570e-02 7.533670e+00 1.914383e+01 -4.300600e-01 -3.125257e-02 1.914868e+01 < Electronic dipole moment: 0 1.017590e-02 -2.135297e-02 5.167497e-04 2.365936e-02 2.586456e-02 -5.427385e-02 1.313447e-03 6.013611e-02 < Electronic dipole moment: 1 2.894968e-03 -7.041376e-02 -2.479705e-03 7.051686e-02 7.358275e-03 -1.789740e-01 -6.302783e-03 1.792360e-01 < Electronic dipole moment: 2 -1.088320e-02 -2.708124e-02 -2.124245e-02 3.609819e-02 -2.766234e-02 -6.883367e-02 -5.399294e-02 9.175248e-02 < Electronic dipole moment: 3 -6.337771e-02 -3.994787e-02 -2.599574e-02 7.929908e-02 -1.610901e-01 -1.015374e-01 -6.607460e-02 2.015582e-01 < Electronic dipole moment: 4 1.317242e-01 9.605373e-02 3.773094e-02 1.673356e-01 3.348096e-01 2.441443e-01 9.590251e-02 4.253248e-01 > Electronic dipole moment: 0 6.618419e+00 -1.534763e-01 -4.040631e-03 6.620199e+00 1.682235e+01 -3.900979e-01 -1.027026e-02 1.682687e+01 > Electronic dipole moment: 1 6.618420e+00 -1.534763e-01 -4.040622e-03 6.620201e+00 1.682235e+01 -3.900980e-01 -1.027024e-02 1.682687e+01 > Electronic dipole moment: 2 6.619244e+00 -1.534801e-01 -4.035530e-03 6.621025e+00 1.682444e+01 -3.901075e-01 -1.025730e-02 1.682897e+01 > Electronic dipole moment: 3 6.619048e+00 -1.534922e-01 -4.044935e-03 6.620828e+00 1.682394e+01 -3.901382e-01 -1.028120e-02 1.682847e+01 > Electronic dipole moment: 4 7.561090e+00 -1.577144e-01 1.835438e-03 7.562735e+00 1.921838e+01 -4.008700e-01 4.665219e-03 1.922256e+01 < Transition dipole moment: 0 -> 1 1.121970e-01 1.558206e-01 2.564231e-02 1.937156e-01 2.851764e-01 3.960564e-01 6.517626e-02 4.923761e-01 < Transition dipole moment: 0 -> 2 -3.491910e-02 -6.442664e-02 -1.359904e+00 1.361877e+00 -8.875552e-02 -1.637562e-01 -3.456533e+00 3.461548e+00 < Transition dipole moment: 0 -> 3 1.617338e-01 1.345452e+00 -7.342873e-02 1.357126e+00 4.110864e-01 3.419800e+00 -1.866373e-01 3.449472e+00 < Transition dipole moment: 0 -> 4 1.721356e-03 9.014628e-02 1.314297e-01 1.593834e-01 4.375253e-03 2.291290e-01 3.340610e-01 4.051123e-01 > Transition dipole moment: 0 -> 1 -1.443763e-03 2.036392e-05 -3.043715e-06 1.443910e-03 -3.669681e-03 5.175992e-05 -7.736354e-06 3.670055e-03 > Transition dipole moment: 0 -> 2 -3.390284e-02 4.336494e-04 -3.377898e-04 3.390729e-02 -8.617243e-02 1.102227e-03 -8.585762e-04 8.618376e-02 > Transition dipole moment: 0 -> 3 -1.063280e-02 -7.681292e-05 -3.498217e-03 1.119374e-02 -2.702589e-02 -1.952390e-04 -8.891583e-03 2.845166e-02 > Transition dipole moment: 0 -> 4 -1.149891e+00 1.651181e-02 -6.820073e-03 1.150030e+00 -2.922732e+00 4.196885e-02 -1.733490e-02 2.923084e+00 < Core kinetic: 1.471672e-05 4.004656e-04 < Core repulsion: 2.185468e+01 5.947008e+02 > Core kinetic: 1.860823e-02 5.063598e-01 > Core repulsion: 2.182791e+01 5.939725e+02 < (inc. core rep.): -1.185672e+01 -3.226404e+02 < Total: -1.185671e+01 -3.226400e+02 < Error: -1.493853e-07 -4.065012e-06 > (inc. core rep.): 4.058735e+00 1.104447e+02 > Total: 4.077343e+00 1.109510e+02 > Error: 1.364528e-02 3.713101e-01 < Atom coordinates: 0 C 4.237564e-05 3.777288e-02 -4.131335e-06 2.242422e-05 1.998855e-02 -2.186208e-06 < Atom coordinates: 1 C 2.822827e+00 -2.833333e-02 3.779563e-03 1.493776e+00 -1.499335e-02 2.000059e-03 < Atom coordinates: 2 H -6.615366e-01 1.967537e+00 1.886995e-03 -3.500701e-01 1.041176e+00 9.985548e-04 < Atom coordinates: 3 H -6.956646e-01 -9.835500e-01 -1.738469e+00 -3.681298e-01 -5.204723e-01 -9.199580e-01 < Atom coordinates: 4 H -6.992797e-01 -9.841492e-01 1.703747e+00 -3.700429e-01 -5.207893e-01 9.015842e-01 < Atom coordinates: 5 H 3.499683e+00 9.826496e-01 -1.702080e+00 1.851952e+00 5.199958e-01 -9.007020e-01 < Atom coordinates: 6 H 3.458307e+00 9.902083e-01 1.719655e+00 1.830057e+00 5.239956e-01 9.100023e-01 < Atom coordinates: 7 H 3.514999e+00 -1.965595e+00 6.473568e-07 1.860057e+00 -1.040148e+00 3.425665e-07 > Atom coordinates: 0 C -4.062835e-05 3.782592e-02 -1.540078e-06 -2.149960e-05 2.001662e-02 -8.149744e-07 > Atom coordinates: 1 C 2.823121e+00 -2.835853e-02 3.779318e-03 1.493931e+00 -1.500668e-02 1.999929e-03 > Atom coordinates: 2 H -6.645171e-01 1.971249e+00 1.870890e-03 -3.516473e-01 1.043140e+00 9.900325e-04 > Atom coordinates: 3 H -6.988088e-01 -9.856360e-01 -1.741544e+00 -3.697937e-01 -5.215761e-01 -9.215856e-01 > Atom coordinates: 4 H -7.024537e-01 -9.862759e-01 1.706778e+00 -3.717225e-01 -5.219147e-01 9.031880e-01 > Atom coordinates: 5 H 3.501965e+00 9.856800e-01 -1.707124e+00 1.853160e+00 5.215994e-01 -9.033710e-01 > Atom coordinates: 6 H 3.460478e+00 9.932570e-01 1.724736e+00 1.831206e+00 5.256089e-01 9.126909e-01 > Atom coordinates: 7 H 3.517326e+00 -1.971506e+00 -3.338777e-06 1.861289e+00 -1.043276e+00 -1.766805e-06 < Center of Mass: 1.409688e+00 4.008515e-03 9.965588e-04 7.459748e-01 2.121215e-03 5.273562e-04 > Center of Mass: 1.409688e+00 4.008511e-03 9.965585e-04 7.459748e-01 2.121213e-03 5.273560e-04 < Atom momenta: 0 C 3.589761e-03 -1.832418e-03 -3.499049e-04 2.991121e-01 -1.526838e-01 -2.915537e-02 < Atom momenta: 1 C -3.912472e-03 1.063477e-03 9.409229e-06 -3.260016e-01 8.861281e-02 7.840117e-04 < Atom momenta: 2 H -9.413196e-04 1.014597e-03 -1.938879e-05 -7.843422e-02 8.453993e-02 -1.615546e-03 < Atom momenta: 3 H -4.009003e-04 3.725996e-04 5.634322e-04 -3.340449e-02 3.104637e-02 4.694725e-02 < Atom momenta: 4 H -5.761110e-04 1.432250e-04 -2.122926e-04 -4.800369e-02 1.193403e-02 -1.768901e-02 < Atom momenta: 5 H 7.032830e-04 -5.692934e-05 -2.662966e-05 5.860013e-02 -4.743562e-03 -2.218882e-03 < Atom momenta: 6 H 7.696221e-04 -5.856913e-05 3.077174e-05 6.412775e-02 -4.880196e-03 2.564015e-03 < Atom momenta: 7 H 7.681365e-04 -6.459813e-04 4.602851e-06 6.400397e-02 -5.382555e-02 3.835265e-04 > Atom momenta: 0 C -3.419487e-03 2.664055e-03 -1.289798e-04 -2.849243e-01 2.219789e-01 -1.074707e-02 > Atom momenta: 1 C 2.101009e-02 -1.071774e-03 -1.133558e-05 1.750638e+00 -8.930418e-02 -9.445220e-04 > Atom momenta: 2 H -2.211130e-02 2.735516e-02 -1.337296e-04 -1.842395e+00 2.279333e+00 -1.114285e-02 > Atom momenta: 3 H -2.273657e-02 -1.443494e-02 -2.126652e-02 -1.894495e+00 -1.202772e+00 -1.772005e+00 > Atom momenta: 4 H -2.312285e-02 -1.495204e-02 2.129780e-02 -1.926681e+00 -1.245859e+00 1.774611e+00 > Atom momenta: 5 H 1.690992e-02 2.146295e-02 -3.584319e-02 1.408997e+00 1.788372e+00 -2.986587e+00 > Atom momenta: 6 H 1.618009e-02 2.159119e-02 3.610979e-02 1.348185e+00 1.799057e+00 3.008801e+00 > Atom momenta: 7 H 1.729012e-02 -4.261460e-02 -2.383406e-05 1.440676e+00 -3.550806e+00 -1.985941e-03 < Energy of MO: 0 occ -1.267323e+00 -3.448590e+01 < Energy of MO: 1 occ -8.274338e-01 -2.251580e+01 < Energy of MO: 2 occ -5.676584e-01 -1.544689e+01 < Energy of MO: 3 occ -5.623167e-01 -1.530154e+01 < Energy of MO: 4 occ -4.990546e-01 -1.358008e+01 < Energy of MO: 5 occ -4.427823e-01 -1.204882e+01 < Energy of MO: 6 occ -4.364618e-01 -1.187683e+01 < Energy of MO: 7 unocc 1.458194e-01 3.967979e+00 < Energy of MO: 8 unocc 1.466641e-01 3.990966e+00 < Energy of MO: 9 unocc 1.509306e-01 4.107064e+00 < Energy of MO: 10 unocc 1.540616e-01 4.192264e+00 < Energy of MO: 11 unocc 1.736550e-01 4.725431e+00 < Energy of MO: 12 unocc 1.783177e-01 4.852311e+00 < Energy of MO: 13 unocc 1.840065e-01 5.007111e+00 > Energy of MO: 0 occ -3.500507e+00 -9.525440e+01 > Energy of MO: 1 occ -3.058238e+00 -8.321955e+01 > Energy of MO: 2 occ -2.778903e+00 -7.561841e+01 > Energy of MO: 3 occ -2.777076e+00 -7.556869e+01 > Energy of MO: 4 occ -2.682519e+00 -7.299563e+01 > Energy of MO: 5 occ -2.623958e+00 -7.140210e+01 > Energy of MO: 6 occ -2.556579e+00 -6.956860e+01 > Energy of MO: 7 unocc -2.496436e+00 -6.793203e+01 > Energy of MO: 8 unocc -2.476776e+00 -6.739703e+01 > Energy of MO: 9 unocc -2.474784e+00 -6.734285e+01 > Energy of MO: 10 unocc -2.412765e+00 -6.565520e+01 > Energy of MO: 11 unocc -2.073086e+00 -5.641200e+01 > Energy of MO: 12 unocc -2.016783e+00 -5.487990e+01 > Energy of MO: 13 unocc -1.997562e+00 -5.435686e+01 < Electronic energy(SCF): -1.212597e+01 -3.299671e+02 > Electronic energy(SCF): 4.086340e+00 1.111959e+02 < Core repulsion energy: 2.185451e+01 5.946963e+02 > Core repulsion energy: 2.180702e+01 5.934041e+02 < Total Dipole moment(SCF): -1.741881e-02 -3.255140e-02 -1.356582e-02 3.933242e-02 -4.427421e-02 -8.273741e-02 -3.448087e-02 9.997307e-02 > Total Dipole moment(SCF): 6.604366e+00 -1.655409e-01 -1.818532e-02 6.606465e+00 1.678663e+01 -4.207631e-01 -4.622249e-02 1.679196e+01 < Electronic Dipole moment(SCF): 1.021447e-02 -2.134363e-02 5.219917e-04 2.366767e-02 2.596259e-02 -5.425011e-02 1.326771e-03 6.015722e-02 > Electronic Dipole moment(SCF): 6.634975e+00 -1.539409e-01 -4.064333e-03 6.636762e+00 1.686443e+01 -3.912787e-01 -1.033051e-02 1.686897e+01 < Core Dipole moment: -2.763328e-02 -1.120776e-02 -1.408781e-02 3.297997e-02 -7.023680e-02 -2.848730e-02 -3.580764e-02 8.382673e-02 > Core Dipole moment: -3.060941e-02 -1.160006e-02 -1.412099e-02 3.564968e-02 -7.780137e-02 -2.948442e-02 -3.589198e-02 9.061246e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.173979e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.159539e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 4.160188e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 3.676715e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 3.744491e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 3.752350e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 3.743958e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 4.257485e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -6.813246e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.530438e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 > Dimension of the expansion vectors reaches to the dimension of the CIS-matrix. > Hence, we go to the Direct-CIS. > ====== DONE: Davidson-CIS ===== < Davidson for PM3-CIS met convergence criterion(^^b > ====== START: Direct-CIS ===== < ====== DONE: Davidson-CIS ===== > ====== DONE: Direct-CIS ===== < Excitation energies: 1 2.692363e-01 7.326352e+00 6.096842e-01 (6 -> 8) < Excitation energies: 2 2.853524e-01 7.764896e+00 -8.577323e-01 (6 -> 7) < Excitation energies: 3 2.895581e-01 7.879340e+00 -7.910549e-01 (5 -> 7) < Excitation energies: 4 2.934308e-01 7.984721e+00 -7.674555e-01 (6 -> 10) > Excitation energies: 1 -5.273563e-02 -1.435021e+00 1.221121e-03 (6 -> 7) > Excitation energies: 2 -3.733924e-02 -1.016060e+00 2.916383e-02 (6 -> 7) > Excitation energies: 3 -1.833079e-02 -4.988101e-01 2.362841e-02 (6 -> 8) > Excitation energies: 4 2.697687e-02 7.340838e-01 9.727177e-01 (6 -> 7) < Total dipole moment: 0 -1.741881e-02 -3.255140e-02 -1.356582e-02 3.933242e-02 -4.427421e-02 -8.273741e-02 -3.448087e-02 9.997307e-02 < Total dipole moment: 1 -2.471743e-02 -8.147414e-02 -1.664019e-02 8.675184e-02 -6.282544e-02 -2.070866e-01 -4.229516e-02 2.205012e-01 < Total dipole moment: 2 -3.821037e-02 -3.823993e-02 -3.511587e-02 6.446277e-02 -9.712109e-02 -9.719622e-02 -8.925565e-02 1.638480e-01 < Total dipole moment: 3 -9.072323e-02 -5.098852e-02 -3.993973e-02 1.114707e-01 -2.305955e-01 -1.295999e-01 -1.015167e-01 2.833303e-01 < Total dipole moment: 4 1.038837e-01 8.445575e-02 2.364732e-02 1.359551e-01 2.640461e-01 2.146651e-01 6.010551e-02 3.455635e-01 > Total dipole moment: 0 6.604366e+00 -1.655409e-01 -1.818532e-02 6.606465e+00 1.678663e+01 -4.207631e-01 -4.622249e-02 1.679196e+01 > Total dipole moment: 1 6.604367e+00 -1.655409e-01 -1.818531e-02 6.606467e+00 1.678663e+01 -4.207631e-01 -4.622247e-02 1.679197e+01 > Total dipole moment: 2 6.605224e+00 -1.655452e-01 -1.818007e-02 6.607323e+00 1.678881e+01 -4.207741e-01 -4.620915e-02 1.679414e+01 > Total dipole moment: 3 6.605081e+00 -1.655593e-01 -1.819039e-02 6.607181e+00 1.678845e+01 -4.208098e-01 -4.623536e-02 1.679378e+01 > Total dipole moment: 4 7.555215e+00 -1.702556e-01 -1.231777e-02 7.557143e+00 1.920344e+01 -4.327466e-01 -3.130865e-02 1.920835e+01 < Electronic dipole moment: 0 1.021447e-02 -2.134363e-02 5.219917e-04 2.366767e-02 2.596259e-02 -5.425011e-02 1.326771e-03 6.015722e-02 < Electronic dipole moment: 1 2.915850e-03 -7.026637e-02 -2.552386e-03 7.037315e-02 7.411354e-03 -1.785993e-01 -6.487519e-03 1.788707e-01 < Electronic dipole moment: 2 -1.057709e-02 -2.703216e-02 -2.102806e-02 3.584400e-02 -2.688430e-02 -6.870892e-02 -5.344801e-02 9.110637e-02 < Electronic dipole moment: 3 -6.308995e-02 -3.978076e-02 -2.585192e-02 7.893778e-02 -1.603587e-01 -1.011126e-01 -6.570904e-02 2.006399e-01 < Electronic dipole moment: 4 1.315170e-01 9.566351e-02 3.773513e-02 1.669496e-01 3.342829e-01 2.431524e-01 9.591315e-02 4.243436e-01 > Electronic dipole moment: 0 6.634975e+00 -1.539409e-01 -4.064333e-03 6.636762e+00 1.686443e+01 -3.912787e-01 -1.033051e-02 1.686897e+01 > Electronic dipole moment: 1 6.634977e+00 -1.539409e-01 -4.064324e-03 6.636763e+00 1.686443e+01 -3.912787e-01 -1.033048e-02 1.686897e+01 > Electronic dipole moment: 2 6.635833e+00 -1.539452e-01 -4.059084e-03 6.637620e+00 1.686661e+01 -3.912897e-01 -1.031716e-02 1.687115e+01 > Electronic dipole moment: 3 6.635691e+00 -1.539592e-01 -4.069395e-03 6.637478e+00 1.686625e+01 -3.913254e-01 -1.034337e-02 1.687079e+01 > Electronic dipole moment: 4 7.585824e+00 -1.586555e-01 1.803220e-03 7.587484e+00 1.928125e+01 -4.032622e-01 4.583330e-03 1.928546e+01 < Transition dipole moment: 0 -> 1 1.124718e-01 1.555428e-01 2.557114e-02 1.936423e-01 2.858749e-01 3.953505e-01 6.499538e-02 4.921899e-01 < Transition dipole moment: 0 -> 2 -3.484955e-02 -6.430813e-02 -1.359930e+00 1.361895e+00 -8.857874e-02 -1.634550e-01 -3.456597e+00 3.461593e+00 < Transition dipole moment: 0 -> 3 1.614623e-01 1.345599e+00 -7.325338e-02 1.357230e+00 4.103963e-01 3.420173e+00 -1.861916e-01 3.449736e+00 < Transition dipole moment: 0 -> 4 1.700507e-03 8.986808e-02 1.312093e-01 1.590442e-01 4.322258e-03 2.284219e-01 3.335008e-01 4.042500e-01 > Transition dipole moment: 0 -> 1 -1.440150e-03 2.053935e-05 -2.962243e-06 1.440299e-03 -3.660496e-03 5.220584e-05 -7.529272e-06 3.660876e-03 > Transition dipole moment: 0 -> 2 -3.433984e-02 4.445881e-04 -3.375038e-04 3.434438e-02 -8.728319e-02 1.130031e-03 -8.578493e-04 8.729472e-02 > Transition dipole moment: 0 -> 3 -1.051679e-02 -7.623563e-05 -3.723982e-03 1.115692e-02 -2.673103e-02 -1.937717e-04 -9.465419e-03 2.835806e-02 > Transition dipole moment: 0 -> 4 -1.147397e+00 1.667330e-02 -6.686217e-03 1.147537e+00 -2.916392e+00 4.237930e-02 -1.699467e-02 2.916749e+00 < Core kinetic: 2.613711e-05 7.112327e-04 < Core repulsion: 2.185451e+01 5.946963e+02 > Core kinetic: 3.299553e-02 8.978613e-01 > Core repulsion: 2.180702e+01 5.934041e+02 < (inc. core rep.): -1.185673e+01 -3.226407e+02 < Total: -1.185671e+01 -3.226400e+02 < Error: -1.678035e-07 -4.566203e-06 > (inc. core rep.): 4.033604e+00 1.097608e+02 > Total: 4.066600e+00 1.106587e+02 > Error: 2.438909e-02 6.636663e-01 < Atom coordinates: 0 C 7.532574e-05 3.775607e-02 -7.342779e-06 3.986066e-05 1.997965e-02 -3.885631e-06 < Atom coordinates: 1 C 2.822791e+00 -2.832357e-02 3.779650e-03 1.493757e+00 -1.498819e-02 2.000104e-03 < Atom coordinates: 2 H -6.616396e-01 1.967648e+00 1.884875e-03 -3.501246e-01 1.041234e+00 9.974327e-04 < Atom coordinates: 3 H -6.957085e-01 -9.835093e-01 -1.738407e+00 -3.681531e-01 -5.204507e-01 -9.199254e-01 < Atom coordinates: 4 H -6.993428e-01 -9.841336e-01 1.703724e+00 -3.700763e-01 -5.207810e-01 9.015719e-01 < Atom coordinates: 5 H 3.499760e+00 9.826434e-01 -1.702083e+00 1.851993e+00 5.199925e-01 -9.007035e-01 < Atom coordinates: 6 H 3.458391e+00 9.902019e-01 1.719659e+00 1.830102e+00 5.239923e-01 9.100041e-01 < Atom coordinates: 7 H 3.515083e+00 -1.965666e+00 1.151103e-06 1.860102e+00 -1.040186e+00 6.091376e-07 > Atom coordinates: 0 C -7.192239e-05 3.785039e-02 -2.717948e-06 -3.805969e-05 2.002956e-02 -1.438276e-06 > Atom coordinates: 1 C 2.823314e+00 -2.836837e-02 3.779214e-03 1.494033e+00 -1.501189e-02 1.999874e-03 > Atom coordinates: 2 H -6.669359e-01 1.974240e+00 1.856266e-03 -3.529273e-01 1.044723e+00 9.822935e-04 > Atom coordinates: 3 H -7.012961e-01 -9.872146e-01 -1.743870e+00 -3.711099e-01 -5.224115e-01 -9.228162e-01 > Atom coordinates: 4 H -7.049833e-01 -9.879110e-01 1.709107e+00 -3.730611e-01 -5.227800e-01 9.044204e-01 > Atom coordinates: 5 H 3.503815e+00 9.880276e-01 -1.711044e+00 1.854139e+00 5.228417e-01 -9.054456e-01 > Atom coordinates: 6 H 3.462247e+00 9.956186e-01 1.728685e+00 1.832142e+00 5.268587e-01 9.147809e-01 > Atom coordinates: 7 H 3.519217e+00 -1.976167e+00 -5.952087e-06 1.862289e+00 -1.045742e+00 -3.149708e-06 < Center of Mass: 1.409688e+00 4.008517e-03 9.965593e-04 7.459748e-01 2.121216e-03 5.273565e-04 > Center of Mass: 1.409688e+00 4.008509e-03 9.965587e-04 7.459748e-01 2.121212e-03 5.273561e-04 < Atom momenta: 0 C 4.785247e-03 -2.441479e-03 -4.663099e-04 3.987245e-01 -2.034330e-01 -3.885466e-02 < Atom momenta: 1 C -5.215383e-03 1.417116e-03 1.254066e-05 -4.345649e-01 1.180793e-01 1.044934e-03 < Atom momenta: 2 H -1.254406e-03 1.351203e-03 -2.581166e-05 -1.045218e-01 1.125872e-01 -2.150723e-03 < Atom momenta: 3 H -5.345258e-04 4.966401e-04 7.508849e-04 -4.453866e-02 4.138189e-02 6.256650e-02 < Atom momenta: 4 H -7.680064e-04 1.910179e-04 -2.829717e-04 -6.399312e-02 1.591632e-02 -2.357825e-02 < Atom momenta: 5 H 9.374716e-04 -7.604622e-05 -3.528228e-05 7.811359e-02 -6.336451e-03 -2.939850e-03 < Atom momenta: 6 H 1.025898e-03 -7.823352e-05 4.081017e-05 8.548159e-02 -6.518705e-03 3.400454e-03 < Atom momenta: 7 H 1.023705e-03 -8.602184e-04 6.139870e-06 8.529886e-02 -7.167657e-02 5.115966e-04 > Atom momenta: 0 C -4.520214e-03 3.558359e-03 -1.696420e-04 -3.766409e-01 2.964956e-01 -1.413520e-02 > Atom momenta: 1 C 2.799726e-02 -1.431431e-03 -1.509606e-05 2.332835e+00 -1.192721e-01 -1.257859e-03 > Atom momenta: 2 H -2.945682e-02 3.639869e-02 -1.778902e-04 -2.454451e+00 3.032873e+00 -1.482247e-02 > Atom momenta: 3 H -3.029371e-02 -1.921427e-02 -2.830291e-02 -2.524184e+00 -1.601003e+00 -2.358302e+00 > Atom momenta: 4 H -3.080765e-02 -1.990114e-02 2.834233e-02 -2.567007e+00 -1.658236e+00 2.361587e+00 > Atom momenta: 5 H 2.251611e-02 2.858363e-02 -4.773435e-02 1.876125e+00 2.381694e+00 -3.977402e+00 > Atom momenta: 6 H 2.154434e-02 2.875477e-02 4.808953e-02 1.795154e+00 2.395954e+00 4.006997e+00 > Atom momenta: 7 H 2.302069e-02 -5.674862e-02 -3.197289e-05 1.918169e+00 -4.728505e+00 -2.664099e-03 < Energy of MO: 0 occ -1.267310e+00 -3.448555e+01 < Energy of MO: 1 occ -8.274280e-01 -2.251564e+01 < Energy of MO: 2 occ -5.676449e-01 -1.544653e+01 < Energy of MO: 3 occ -5.623145e-01 -1.530148e+01 < Energy of MO: 4 occ -4.990734e-01 -1.358059e+01 < Energy of MO: 5 occ -4.427662e-01 -1.204838e+01 < Energy of MO: 6 occ -4.364565e-01 -1.187668e+01 < Energy of MO: 7 unocc 1.458167e-01 3.967907e+00 < Energy of MO: 8 unocc 1.466590e-01 3.990826e+00 < Energy of MO: 9 unocc 1.509169e-01 4.106690e+00 < Energy of MO: 10 unocc 1.540596e-01 4.192209e+00 < Energy of MO: 11 unocc 1.736638e-01 4.725671e+00 < Energy of MO: 12 unocc 1.783192e-01 4.852351e+00 < Energy of MO: 13 unocc 1.839949e-01 5.006797e+00 > Energy of MO: 0 occ -3.495133e+00 -9.510817e+01 > Energy of MO: 1 occ -3.054185e+00 -8.310928e+01 > Energy of MO: 2 occ -2.775202e+00 -7.551770e+01 > Energy of MO: 3 occ -2.773383e+00 -7.546819e+01 > Energy of MO: 4 occ -2.678736e+00 -7.289271e+01 > Energy of MO: 5 occ -2.620107e+00 -7.129731e+01 > Energy of MO: 6 occ -2.552995e+00 -6.947108e+01 > Energy of MO: 7 unocc -2.493133e+00 -6.784216e+01 > Energy of MO: 8 unocc -2.473061e+00 -6.729594e+01 > Energy of MO: 9 unocc -2.471075e+00 -6.724191e+01 > Energy of MO: 10 unocc -2.408762e+00 -6.554626e+01 > Energy of MO: 11 unocc -2.068815e+00 -5.629578e+01 > Energy of MO: 12 unocc -2.012526e+00 -5.476405e+01 > Energy of MO: 13 unocc -1.993195e+00 -5.423803e+01 < Electronic energy(SCF): -1.212598e+01 -3.299673e+02 > Electronic energy(SCF): 4.053807e+00 1.103106e+02 < Core repulsion energy: 2.185430e+01 5.946906e+02 > Core repulsion energy: 2.178028e+01 5.926764e+02 < Total Dipole moment(SCF): -1.733918e-02 -3.246764e-02 -1.352731e-02 3.921457e-02 -4.407180e-02 -8.252453e-02 -3.438299e-02 9.967352e-02 > Total Dipole moment(SCF): 6.624063e+00 -1.662891e-01 -1.819903e-02 6.626175e+00 1.683669e+01 -4.226649e-01 -4.625733e-02 1.684206e+01 < Electronic Dipole moment(SCF): 1.026395e-02 -2.133166e-02 5.286962e-04 2.367843e-02 2.608836e-02 -5.421969e-02 1.343812e-03 6.018458e-02 > Electronic Dipole moment(SCF): 6.656319e+00 -1.545398e-01 -4.090914e-03 6.658114e+00 1.691868e+01 -3.928011e-01 -1.039807e-02 1.692324e+01 < Core Dipole moment: -2.760313e-02 -1.113598e-02 -1.405600e-02 3.291677e-02 -7.016016e-02 -2.830484e-02 -3.572680e-02 8.366610e-02 > Core Dipole moment: -3.225618e-02 -1.174931e-02 -1.410812e-02 3.711532e-02 -8.198705e-02 -2.986378e-02 -3.585926e-02 9.433774e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.173903e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.159471e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 4.160034e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 3.676457e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 3.744247e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 3.752117e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 3.743732e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 4.257148e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -6.910285e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.533739e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 > Dimension of the expansion vectors reaches to the dimension of the CIS-matrix. > Hence, we go to the Direct-CIS. > ====== DONE: Davidson-CIS ===== < Davidson for PM3-CIS met convergence criterion(^^b > ====== START: Direct-CIS ===== < ====== DONE: Davidson-CIS ===== > ====== DONE: Direct-CIS ===== < Excitation energies: 1 2.692289e-01 7.326150e+00 6.100144e-01 (6 -> 8) < Excitation energies: 2 2.853470e-01 7.764750e+00 -8.579288e-01 (6 -> 7) < Excitation energies: 3 2.895452e-01 7.878989e+00 -7.919356e-01 (5 -> 7) < Excitation energies: 4 2.934296e-01 7.984689e+00 -7.680278e-01 (6 -> 10) > Excitation energies: 1 -5.256607e-02 -1.430407e+00 1.220419e-03 (6 -> 7) > Excitation energies: 2 -3.680751e-02 -1.001591e+00 2.974951e-02 (6 -> 7) > Excitation energies: 3 -1.874819e-02 -5.101684e-01 2.572044e-02 (6 -> 8) > Excitation energies: 4 2.667123e-02 7.257668e-01 9.729429e-01 (6 -> 7) < Total dipole moment: 0 -1.733918e-02 -3.246764e-02 -1.352731e-02 3.921457e-02 -4.407180e-02 -8.252453e-02 -3.438299e-02 9.967352e-02 < Total dipole moment: 1 -2.466051e-02 -8.121135e-02 -1.670149e-02 8.650066e-02 -6.268078e-02 -2.064187e-01 -4.245096e-02 2.198628e-01 < Total dipole moment: 2 -3.778682e-02 -3.810563e-02 -3.480900e-02 6.396522e-02 -9.604454e-02 -9.685486e-02 -8.847567e-02 1.625834e-01 < Total dipole moment: 3 -9.032239e-02 -5.070303e-02 -3.972234e-02 1.109360e-01 -2.295767e-01 -1.288743e-01 -1.009641e-01 2.819712e-01 < Total dipole moment: 4 1.036462e-01 8.402308e-02 2.368313e-02 1.355112e-01 2.634423e-01 2.135654e-01 6.019652e-02 3.444353e-01 > Total dipole moment: 0 6.624063e+00 -1.662891e-01 -1.819903e-02 6.626175e+00 1.683669e+01 -4.226649e-01 -4.625733e-02 1.684206e+01 > Total dipole moment: 1 6.624064e+00 -1.662891e-01 -1.819902e-02 6.626176e+00 1.683670e+01 -4.226649e-01 -4.625731e-02 1.684206e+01 > Total dipole moment: 2 6.624965e+00 -1.662942e-01 -1.819358e-02 6.627077e+00 1.683899e+01 -4.226777e-01 -4.624349e-02 1.684435e+01 > Total dipole moment: 3 6.624897e+00 -1.663110e-01 -1.820512e-02 6.627009e+00 1.683881e+01 -4.227204e-01 -4.627281e-02 1.684418e+01 > Total dipole moment: 4 7.585499e+00 -1.716090e-01 -1.234403e-02 7.587450e+00 1.928042e+01 -4.361866e-01 -3.137539e-02 1.928538e+01 < Electronic dipole moment: 0 1.026395e-02 -2.133166e-02 5.286962e-04 2.367843e-02 2.608836e-02 -5.421969e-02 1.343812e-03 6.018458e-02 < Electronic dipole moment: 1 2.942613e-03 -7.007537e-02 -2.645487e-03 7.018700e-02 7.479379e-03 -1.781139e-01 -6.724158e-03 1.783976e-01 < Electronic dipole moment: 2 -1.018370e-02 -2.696965e-02 -2.075300e-02 3.552121e-02 -2.588438e-02 -6.855002e-02 -5.274887e-02 9.028594e-02 < Electronic dipole moment: 3 -6.271926e-02 -3.956705e-02 -2.566634e-02 7.847305e-02 -1.594165e-01 -1.005694e-01 -6.523734e-02 1.994586e-01 < Electronic dipole moment: 4 1.312493e-01 9.515906e-02 3.773913e-02 1.664508e-01 3.336025e-01 2.418703e-01 9.592332e-02 4.230758e-01 > Electronic dipole moment: 0 6.656319e+00 -1.545398e-01 -4.090914e-03 6.658114e+00 1.691868e+01 -3.928011e-01 -1.039807e-02 1.692324e+01 > Electronic dipole moment: 1 6.656320e+00 -1.545398e-01 -4.090905e-03 6.658115e+00 1.691868e+01 -3.928011e-01 -1.039804e-02 1.692324e+01 > Electronic dipole moment: 2 6.657221e+00 -1.545449e-01 -4.085466e-03 6.659016e+00 1.692097e+01 -3.928140e-01 -1.038422e-02 1.692553e+01 > Electronic dipole moment: 3 6.657153e+00 -1.545616e-01 -4.097005e-03 6.658949e+00 1.692080e+01 -3.928566e-01 -1.041355e-02 1.692536e+01 > Electronic dipole moment: 4 7.617755e+00 -1.598596e-01 1.764090e-03 7.619433e+00 1.936241e+01 -4.063228e-01 4.483871e-03 1.936667e+01 < Transition dipole moment: 0 -> 1 1.128250e-01 1.551858e-01 2.547975e-02 1.935493e-01 2.867727e-01 3.944431e-01 6.476308e-02 4.919534e-01 < Transition dipole moment: 0 -> 2 -3.476028e-02 -6.415533e-02 -1.359962e+00 1.361918e+00 -8.835183e-02 -1.630666e-01 -3.456679e+00 3.461651e+00 < Transition dipole moment: 0 -> 3 1.611139e-01 1.345788e+00 -7.302800e-02 1.357364e+00 4.095108e-01 3.420652e+00 -1.856187e-01 3.450075e+00 < Transition dipole moment: 0 -> 4 1.674098e-03 8.951248e-02 1.309264e-01 1.586096e-01 4.255134e-03 2.275181e-01 3.327817e-01 4.031454e-01 > Transition dipole moment: 0 -> 1 -1.434760e-03 2.074512e-05 -2.857547e-06 1.434913e-03 -3.646796e-03 5.272885e-05 -7.263161e-06 3.647185e-03 > Transition dipole moment: 0 -> 2 -3.491835e-02 4.589683e-04 -3.369642e-04 3.492300e-02 -8.875362e-02 1.166581e-03 -8.564778e-04 8.876542e-02 > Transition dipole moment: 0 -> 3 -1.036646e-02 -7.573680e-05 -4.000264e-03 1.111176e-02 -2.634891e-02 -1.925038e-04 -1.016766e-02 2.824329e-02 > Transition dipole moment: 0 -> 4 -1.144037e+00 1.686865e-02 -6.518324e-03 1.144180e+00 -2.907853e+00 4.287585e-02 -1.656793e-02 2.908217e+00 < Core kinetic: 4.078713e-05 1.109883e-03 < Core repulsion: 2.185430e+01 5.946906e+02 > Core kinetic: 5.138455e-02 1.398256e+00 > Core repulsion: 2.178028e+01 5.926764e+02 < (inc. core rep.): -1.185675e+01 -3.226411e+02 < Total: -1.185671e+01 -3.226400e+02 < Error: -1.885590e-07 -5.130991e-06 > (inc. core rep.): 4.001241e+00 1.088802e+02 > Total: 4.052626e+00 1.102784e+02 > Error: 3.836301e-02 1.043919e+00 < Atom coordinates: 0 C 1.176790e-04 3.773446e-02 -1.146945e-05 6.227304e-05 1.996822e-02 -6.069371e-06 < Atom coordinates: 1 C 2.822745e+00 -2.831103e-02 3.779761e-03 1.493732e+00 -1.498155e-02 2.000163e-03 < Atom coordinates: 2 H -6.617720e-01 1.967790e+00 1.882153e-03 -3.501946e-01 1.041310e+00 9.959925e-04 < Atom coordinates: 3 H -6.957649e-01 -9.834569e-01 -1.738328e+00 -3.681829e-01 -5.204230e-01 -9.198835e-01 < Atom coordinates: 4 H -6.994238e-01 -9.841134e-01 1.703694e+00 -3.701191e-01 -5.207704e-01 9.015561e-01 < Atom coordinates: 5 H 3.499859e+00 9.826353e-01 -1.702087e+00 1.852045e+00 5.199882e-01 -9.007055e-01 < Atom coordinates: 6 H 3.458500e+00 9.901936e-01 1.719663e+00 1.830159e+00 5.239879e-01 9.100064e-01 < Atom coordinates: 7 H 3.515191e+00 -1.965757e+00 1.799111e-06 1.860159e+00 -1.040234e+00 9.520485e-07 > Atom coordinates: 0 C -1.117610e-04 3.788192e-02 -4.209661e-06 -5.914136e-05 2.004625e-02 -2.227657e-06 > Atom coordinates: 1 C 2.823562e+00 -2.838105e-02 3.779081e-03 1.494164e+00 -1.501861e-02 1.999803e-03 > Atom coordinates: 2 H -6.700427e-01 1.978077e+00 1.837521e-03 -3.545713e-01 1.046753e+00 9.723740e-04 > Atom coordinates: 3 H -7.044915e-01 -9.892403e-01 -1.746854e+00 -3.728008e-01 -5.234834e-01 -9.243951e-01 > Atom coordinates: 4 H -7.082328e-01 -9.900091e-01 1.712095e+00 -3.747807e-01 -5.238902e-01 9.060015e-01 > Atom coordinates: 5 H 3.506189e+00 9.910419e-01 -1.716078e+00 1.855395e+00 5.244368e-01 -9.081094e-01 > Atom coordinates: 6 H 3.464519e+00 9.986510e-01 1.733757e+00 1.833345e+00 5.284633e-01 9.174645e-01 > Atom coordinates: 7 H 3.521644e+00 -1.982151e+00 -9.336446e-06 1.863574e+00 -1.048909e+00 -4.940634e-06 < Center of Mass: 1.409688e+00 4.008518e-03 9.965599e-04 7.459748e-01 2.121216e-03 5.273568e-04 > Center of Mass: 1.409688e+00 4.008507e-03 9.965589e-04 7.459748e-01 2.121210e-03 5.273563e-04 < Atom momenta: 0 C 5.979785e-03 -3.049044e-03 -5.825173e-04 4.982577e-01 -2.540576e-01 -4.853749e-02 < Atom momenta: 1 C -6.517221e-03 1.770023e-03 1.566761e-05 -5.430389e-01 1.474849e-01 1.305483e-03 < Atom momenta: 2 H -1.566904e-03 1.686446e-03 -3.220021e-05 -1.305603e-01 1.405209e-01 -2.683041e-03 < Atom momenta: 3 H -6.681439e-04 6.205440e-04 9.380304e-04 -5.567221e-02 5.170602e-02 7.816015e-02 < Atom momenta: 4 H -9.597795e-04 2.388548e-04 -3.535779e-04 -7.997237e-02 1.990226e-02 -2.946141e-02 < Atom momenta: 5 H 1.171455e-03 -9.528314e-05 -4.374301e-05 9.760991e-02 -7.939342e-03 -3.644829e-03 < Atom momenta: 6 H 1.281946e-03 -9.801881e-05 5.066111e-05 1.068165e-01 -8.167289e-03 4.221271e-03 < Atom momenta: 7 H 1.278863e-03 -1.073522e-03 7.679314e-06 1.065596e-01 -8.944983e-02 6.398688e-04 > Atom momenta: 0 C -5.586908e-03 4.457925e-03 -2.085955e-04 -4.655218e-01 3.714507e-01 -1.738095e-02 > Atom momenta: 1 C 3.496967e-02 -1.793085e-03 -1.884062e-05 2.913802e+00 -1.494064e-01 -1.569870e-03 > Atom momenta: 2 H -3.678109e-02 4.537864e-02 -2.215049e-04 -3.064736e+00 3.781115e+00 -1.845661e-02 > Atom momenta: 3 H -3.783223e-02 -2.396619e-02 -3.529466e-02 -3.152321e+00 -1.996951e+00 -2.940881e+00 > Atom momenta: 4 H -3.847302e-02 -2.482047e-02 3.534037e-02 -3.205714e+00 -2.068133e+00 2.944690e+00 > Atom momenta: 5 H 2.809640e-02 3.567593e-02 -5.957778e-02 2.341095e+00 2.972650e+00 -4.964240e+00 > Atom momenta: 6 H 2.688380e-02 3.589014e-02 6.002131e-02 2.240058e+00 2.990499e+00 5.001197e+00 > Atom momenta: 7 H 2.872338e-02 -7.082289e-02 -4.030166e-05 2.393338e+00 -5.901225e+00 -3.358083e-03 ------------------------------------------- ---------- Test of PM3/PDDG/HF ------------ ------------------------------------------- >>> C2H6 <<< MPI processes: 1 MKL_NUM_THREADS:1 OMP_NUM_THREADS:1 command: ../src/molds < c2h6_pm3pddg.in > temp.dat command: diff c2h6_pm3pddg.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < Energy of MO: 0 occ -1.296600e+00 -3.528257e+01 < Energy of MO: 1 occ -8.489860e-01 -2.310227e+01 < Energy of MO: 2 occ -5.677530e-01 -1.544947e+01 < Energy of MO: 3 occ -5.624206e-01 -1.530436e+01 < Energy of MO: 4 occ -4.997217e-01 -1.359823e+01 < Energy of MO: 5 occ -4.381053e-01 -1.192155e+01 < Energy of MO: 6 occ -4.317509e-01 -1.174863e+01 < Energy of MO: 7 unocc 1.407288e-01 3.829457e+00 < Energy of MO: 8 unocc 1.509286e-01 4.107010e+00 < Energy of MO: 9 unocc 1.615462e-01 4.395930e+00 < Energy of MO: 10 unocc 1.659177e-01 4.514887e+00 < Energy of MO: 11 unocc 1.792993e-01 4.879021e+00 < Energy of MO: 12 unocc 1.903692e-01 5.180251e+00 < Energy of MO: 13 unocc 1.963613e-01 5.343305e+00 > Energy of MO: 0 occ -3.527103e+00 -9.597812e+01 > Energy of MO: 1 occ -3.076154e+00 -8.370707e+01 > Energy of MO: 2 occ -2.776409e+00 -7.555053e+01 > Energy of MO: 3 occ -2.774546e+00 -7.549984e+01 > Energy of MO: 4 occ -2.680313e+00 -7.293562e+01 > Energy of MO: 5 occ -2.615095e+00 -7.116092e+01 > Energy of MO: 6 occ -2.554424e+00 -6.950998e+01 > Energy of MO: 7 unocc -2.491072e+00 -6.778606e+01 > Energy of MO: 8 unocc -2.457266e+00 -6.686614e+01 > Energy of MO: 9 unocc -2.455335e+00 -6.681359e+01 > Energy of MO: 10 unocc -2.403986e+00 -6.541630e+01 > Energy of MO: 11 unocc -2.054494e+00 -5.590606e+01 > Energy of MO: 12 unocc -1.985911e+00 -5.403982e+01 > Energy of MO: 13 unocc -1.966925e+00 -5.352318e+01 < Electronic energy(SCF): -1.229907e+01 -3.346774e+02 > Electronic energy(SCF): 3.868416e+00 1.052658e+02 < Total Dipole moment(SCF): -1.966020e-02 -3.375670e-02 -1.470642e-02 4.174107e-02 -4.997125e-02 -8.580099e-02 -3.738000e-02 1.060952e-01 > Total Dipole moment(SCF): 6.742153e+00 -1.677261e-01 -1.797682e-02 6.744263e+00 1.713685e+01 -4.263173e-01 -4.569252e-02 1.714221e+01 < Electronic Dipole moment(SCF): 8.026715e-03 -2.242112e-02 -5.620179e-04 2.382122e-02 2.040188e-02 -5.698881e-02 -1.428507e-03 6.054751e-02 > Electronic Dipole moment(SCF): 6.769840e+00 -1.563905e-01 -3.832416e-03 6.771647e+00 1.720722e+01 -3.975051e-01 -9.741032e-03 1.721181e+01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.698901e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.685691e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.257965e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.741209e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.820160e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.838387e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.849500e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.338696e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -7.585795e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.545737e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 MPI processes: 1 MKL_NUM_THREADS:2 OMP_NUM_THREADS:2 command: ../src/molds < c2h6_pm3pddg.in > temp.dat command: diff c2h6_pm3pddg.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < Energy of MO: 0 occ -1.296600e+00 -3.528257e+01 < Energy of MO: 1 occ -8.489860e-01 -2.310227e+01 < Energy of MO: 2 occ -5.677530e-01 -1.544947e+01 < Energy of MO: 3 occ -5.624206e-01 -1.530436e+01 < Energy of MO: 4 occ -4.997217e-01 -1.359823e+01 < Energy of MO: 5 occ -4.381053e-01 -1.192155e+01 < Energy of MO: 6 occ -4.317509e-01 -1.174863e+01 < Energy of MO: 7 unocc 1.407288e-01 3.829457e+00 < Energy of MO: 8 unocc 1.509286e-01 4.107010e+00 < Energy of MO: 9 unocc 1.615462e-01 4.395930e+00 < Energy of MO: 10 unocc 1.659177e-01 4.514887e+00 < Energy of MO: 11 unocc 1.792993e-01 4.879021e+00 < Energy of MO: 12 unocc 1.903692e-01 5.180251e+00 < Energy of MO: 13 unocc 1.963613e-01 5.343305e+00 > Energy of MO: 0 occ -3.527103e+00 -9.597812e+01 > Energy of MO: 1 occ -3.076154e+00 -8.370707e+01 > Energy of MO: 2 occ -2.776409e+00 -7.555053e+01 > Energy of MO: 3 occ -2.774546e+00 -7.549984e+01 > Energy of MO: 4 occ -2.680313e+00 -7.293562e+01 > Energy of MO: 5 occ -2.615095e+00 -7.116092e+01 > Energy of MO: 6 occ -2.554424e+00 -6.950998e+01 > Energy of MO: 7 unocc -2.491072e+00 -6.778606e+01 > Energy of MO: 8 unocc -2.457266e+00 -6.686614e+01 > Energy of MO: 9 unocc -2.455335e+00 -6.681359e+01 > Energy of MO: 10 unocc -2.403986e+00 -6.541630e+01 > Energy of MO: 11 unocc -2.054494e+00 -5.590606e+01 > Energy of MO: 12 unocc -1.985911e+00 -5.403982e+01 > Energy of MO: 13 unocc -1.966925e+00 -5.352318e+01 < Electronic energy(SCF): -1.229907e+01 -3.346774e+02 > Electronic energy(SCF): 3.868416e+00 1.052658e+02 < Total Dipole moment(SCF): -1.966020e-02 -3.375670e-02 -1.470642e-02 4.174107e-02 -4.997125e-02 -8.580099e-02 -3.738000e-02 1.060952e-01 > Total Dipole moment(SCF): 6.742153e+00 -1.677261e-01 -1.797682e-02 6.744263e+00 1.713685e+01 -4.263173e-01 -4.569252e-02 1.714221e+01 < Electronic Dipole moment(SCF): 8.026715e-03 -2.242112e-02 -5.620179e-04 2.382122e-02 2.040188e-02 -5.698881e-02 -1.428507e-03 6.054751e-02 > Electronic Dipole moment(SCF): 6.769840e+00 -1.563905e-01 -3.832416e-03 6.771647e+00 1.720722e+01 -3.975051e-01 -9.741032e-03 1.721181e+01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.698901e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.685691e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.257965e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.741209e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.820160e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.838387e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.849500e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.338696e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -7.585795e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.545737e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 MPI processes: 2 MKL_NUM_THREADS:4 OMP_NUM_THREADS:2 command: mpirun -np 2 ../src/molds c2h6_pm3pddg.in > temp.dat command: diff c2h6_pm3pddg.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < Energy of MO: 0 occ -1.296600e+00 -3.528257e+01 < Energy of MO: 1 occ -8.489860e-01 -2.310227e+01 < Energy of MO: 2 occ -5.677530e-01 -1.544947e+01 < Energy of MO: 3 occ -5.624206e-01 -1.530436e+01 < Energy of MO: 4 occ -4.997217e-01 -1.359823e+01 < Energy of MO: 5 occ -4.381053e-01 -1.192155e+01 < Energy of MO: 6 occ -4.317509e-01 -1.174863e+01 < Energy of MO: 7 unocc 1.407288e-01 3.829457e+00 < Energy of MO: 8 unocc 1.509286e-01 4.107010e+00 < Energy of MO: 9 unocc 1.615462e-01 4.395930e+00 < Energy of MO: 10 unocc 1.659177e-01 4.514887e+00 < Energy of MO: 11 unocc 1.792993e-01 4.879021e+00 < Energy of MO: 12 unocc 1.903692e-01 5.180251e+00 < Energy of MO: 13 unocc 1.963613e-01 5.343305e+00 > Energy of MO: 0 occ -3.527103e+00 -9.597812e+01 > Energy of MO: 1 occ -3.076154e+00 -8.370707e+01 > Energy of MO: 2 occ -2.776409e+00 -7.555053e+01 > Energy of MO: 3 occ -2.774546e+00 -7.549984e+01 > Energy of MO: 4 occ -2.680313e+00 -7.293562e+01 > Energy of MO: 5 occ -2.615095e+00 -7.116092e+01 > Energy of MO: 6 occ -2.554424e+00 -6.950998e+01 > Energy of MO: 7 unocc -2.491072e+00 -6.778606e+01 > Energy of MO: 8 unocc -2.457266e+00 -6.686614e+01 > Energy of MO: 9 unocc -2.455335e+00 -6.681359e+01 > Energy of MO: 10 unocc -2.403986e+00 -6.541630e+01 > Energy of MO: 11 unocc -2.054494e+00 -5.590606e+01 > Energy of MO: 12 unocc -1.985911e+00 -5.403982e+01 > Energy of MO: 13 unocc -1.966925e+00 -5.352318e+01 < Electronic energy(SCF): -1.229907e+01 -3.346774e+02 > Electronic energy(SCF): 3.868416e+00 1.052658e+02 < Total Dipole moment(SCF): -1.966020e-02 -3.375670e-02 -1.470642e-02 4.174107e-02 -4.997125e-02 -8.580099e-02 -3.738000e-02 1.060952e-01 > Total Dipole moment(SCF): 6.742153e+00 -1.677261e-01 -1.797682e-02 6.744263e+00 1.713685e+01 -4.263173e-01 -4.569252e-02 1.714221e+01 < Electronic Dipole moment(SCF): 8.026715e-03 -2.242112e-02 -5.620179e-04 2.382122e-02 2.040188e-02 -5.698881e-02 -1.428507e-03 6.054751e-02 > Electronic Dipole moment(SCF): 6.769840e+00 -1.563905e-01 -3.832416e-03 6.771647e+00 1.720722e+01 -3.975051e-01 -9.741032e-03 1.721181e+01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.698901e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.685691e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.257965e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.741209e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.820160e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.838387e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.849500e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.338696e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -7.585795e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.545737e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 --------------------------------------------------- ---------- Test of PM3/PDDG/CIS-singlet --------- ---------- Without Davidson for the CIS --------- --------------------------------------------------- >>> C2H6 <<< MPI processes: 1 MKL_NUM_THREADS:1 OMP_NUM_THREADS:1 command: ../src/molds < c2h6_pm3pddg_directCIS_singlet.in > temp.dat command: diff c2h6_pm3pddg_directCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < Energy of MO: 0 occ -1.296600e+00 -3.528257e+01 < Energy of MO: 1 occ -8.489860e-01 -2.310227e+01 < Energy of MO: 2 occ -5.677530e-01 -1.544947e+01 < Energy of MO: 3 occ -5.624206e-01 -1.530436e+01 < Energy of MO: 4 occ -4.997217e-01 -1.359823e+01 < Energy of MO: 5 occ -4.381053e-01 -1.192155e+01 < Energy of MO: 6 occ -4.317509e-01 -1.174863e+01 < Energy of MO: 7 unocc 1.407288e-01 3.829457e+00 < Energy of MO: 8 unocc 1.509286e-01 4.107010e+00 < Energy of MO: 9 unocc 1.615462e-01 4.395930e+00 < Energy of MO: 10 unocc 1.659177e-01 4.514887e+00 < Energy of MO: 11 unocc 1.792993e-01 4.879021e+00 < Energy of MO: 12 unocc 1.903692e-01 5.180251e+00 < Energy of MO: 13 unocc 1.963613e-01 5.343305e+00 > Energy of MO: 0 occ -3.527103e+00 -9.597812e+01 > Energy of MO: 1 occ -3.076154e+00 -8.370707e+01 > Energy of MO: 2 occ -2.776409e+00 -7.555053e+01 > Energy of MO: 3 occ -2.774546e+00 -7.549984e+01 > Energy of MO: 4 occ -2.680313e+00 -7.293562e+01 > Energy of MO: 5 occ -2.615095e+00 -7.116092e+01 > Energy of MO: 6 occ -2.554424e+00 -6.950998e+01 > Energy of MO: 7 unocc -2.491072e+00 -6.778606e+01 > Energy of MO: 8 unocc -2.457266e+00 -6.686614e+01 > Energy of MO: 9 unocc -2.455335e+00 -6.681359e+01 > Energy of MO: 10 unocc -2.403986e+00 -6.541630e+01 > Energy of MO: 11 unocc -2.054494e+00 -5.590606e+01 > Energy of MO: 12 unocc -1.985911e+00 -5.403982e+01 > Energy of MO: 13 unocc -1.966925e+00 -5.352318e+01 < Electronic energy(SCF): -1.229907e+01 -3.346774e+02 > Electronic energy(SCF): 3.868416e+00 1.052658e+02 < Total Dipole moment(SCF): -1.966020e-02 -3.375670e-02 -1.470642e-02 4.174107e-02 -4.997125e-02 -8.580099e-02 -3.738000e-02 1.060952e-01 > Total Dipole moment(SCF): 6.742153e+00 -1.677261e-01 -1.797682e-02 6.744263e+00 1.713685e+01 -4.263173e-01 -4.569252e-02 1.714221e+01 < Electronic Dipole moment(SCF): 8.026715e-03 -2.242112e-02 -5.620179e-04 2.382122e-02 2.040188e-02 -5.698881e-02 -1.428507e-03 6.054751e-02 > Electronic Dipole moment(SCF): 6.769840e+00 -1.563905e-01 -3.832416e-03 6.771647e+00 1.720722e+01 -3.975051e-01 -9.741032e-03 1.721181e+01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.698901e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.685691e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.257965e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.741209e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.820160e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.838387e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.849500e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.338696e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -7.585795e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.545737e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Excitation energies: 1 2.785983e-01 7.581107e+00 -6.392040e-01 (6 -> 9) < Excitation energies: 2 2.791917e-01 7.597252e+00 9.099852e-01 (6 -> 7) < Excitation energies: 3 2.837531e-01 7.721375e+00 9.016325e-01 (5 -> 7) < Excitation energies: 4 2.901090e-01 7.894332e+00 8.681948e-01 (6 -> 8) < Excitation energies: 5 2.945450e-01 8.015041e+00 8.255906e-01 (5 -> 8) < Excitation energies: 6 3.063580e-01 8.336493e+00 5.971350e-01 (5 -> 13) < Excitation energies: 7 3.213008e-01 8.743109e+00 9.389993e-01 (4 -> 7) < Excitation energies: 8 3.312464e-01 9.013745e+00 7.350071e-01 (6 -> 10) < Excitation energies: 9 3.371295e-01 9.173834e+00 7.239406e-01 (6 -> 11) < Excitation energies: 10 3.403786e-01 9.262247e+00 8.912045e-01 (5 -> 11) < Excitation energies: 11 3.507145e-01 9.543505e+00 6.572894e-01 (5 -> 10) < Excitation energies: 12 3.544757e-01 9.645853e+00 -6.196280e-01 (5 -> 9) < Excitation energies: 13 3.573234e-01 9.723342e+00 7.046009e-01 (5 -> 12) < Excitation energies: 14 3.660205e-01 9.960004e+00 6.201068e-01 (6 -> 12) < Excitation energies: 15 3.672502e-01 9.993465e+00 6.640480e-01 (6 -> 13) < Excitation energies: 16 3.991692e-01 1.086203e+01 9.031849e-01 (4 -> 8) < Excitation energies: 17 4.017391e-01 1.093196e+01 9.524909e-01 (4 -> 9) < Excitation energies: 18 4.075165e-01 1.108918e+01 9.358027e-01 (4 -> 10) < Excitation energies: 19 4.145989e-01 1.128190e+01 9.606592e-01 (4 -> 12) < Excitation energies: 20 4.178513e-01 1.137040e+01 8.648788e-01 (4 -> 13) < Excitation energies: 21 4.189907e-01 1.140141e+01 8.251320e-01 (4 -> 11) < Excitation energies: 22 4.282025e-01 1.165208e+01 8.721775e-01 (3 -> 7) < Excitation energies: 23 4.341316e-01 1.181342e+01 8.509658e-01 (2 -> 7) < Excitation energies: 24 4.744134e-01 1.290955e+01 8.918959e-01 (3 -> 8) < Excitation energies: 25 4.770106e-01 1.298022e+01 8.698934e-01 (3 -> 9) < Excitation energies: 26 4.806770e-01 1.307999e+01 8.767263e-01 (2 -> 8) < Excitation energies: 27 4.827473e-01 1.313633e+01 8.723530e-01 (3 -> 10) < Excitation energies: 28 4.852658e-01 1.320486e+01 8.755564e-01 (2 -> 9) < Excitation energies: 29 4.895421e-01 1.332122e+01 8.844825e-01 (2 -> 10) < Excitation energies: 30 4.944626e-01 1.345512e+01 -8.751312e-01 (3 -> 11) < Excitation energies: 31 4.970338e-01 1.352509e+01 7.248230e-01 (3 -> 12) < Excitation energies: 32 4.978551e-01 1.354744e+01 8.231318e-01 (2 -> 11) < Excitation energies: 33 5.073180e-01 1.380494e+01 -7.408111e-01 (2 -> 12) < Excitation energies: 34 5.152458e-01 1.402066e+01 7.104975e-01 (3 -> 13) < Excitation energies: 35 5.155313e-01 1.402843e+01 -7.855257e-01 (2 -> 13) < Excitation energies: 36 7.254056e-01 1.973945e+01 9.894173e-01 (1 -> 7) < Excitation energies: 37 7.454625e-01 2.028523e+01 9.789470e-01 (1 -> 8) < Excitation energies: 38 7.498497e-01 2.040461e+01 9.842714e-01 (1 -> 9) < Excitation energies: 39 7.531103e-01 2.049334e+01 9.708645e-01 (1 -> 10) < Excitation energies: 40 7.742337e-01 2.106814e+01 9.736832e-01 (1 -> 11) < Excitation energies: 41 7.770400e-01 2.114450e+01 9.848229e-01 (1 -> 12) < Excitation energies: 42 7.811235e-01 2.125562e+01 9.831512e-01 (1 -> 13) < Excitation energies: 43 1.131953e+00 3.080225e+01 9.019050e-01 (0 -> 7) < Excitation energies: 44 1.188856e+00 3.235067e+01 9.883694e-01 (0 -> 8) < Excitation energies: 45 1.193239e+00 3.246995e+01 9.914916e-01 (0 -> 9) < Excitation energies: 46 1.196986e+00 3.257190e+01 9.813250e-01 (0 -> 10) < Excitation energies: 47 1.206733e+00 3.283714e+01 9.125373e-01 (0 -> 11) < Excitation energies: 48 1.218160e+00 3.314809e+01 9.936656e-01 (0 -> 12) < Excitation energies: 49 1.223485e+00 3.329300e+01 9.936152e-01 (0 -> 13) > Excitation energies: 1 -5.248991e-02 -1.428335e+00 1.336071e-03 (6 -> 7) > Excitation energies: 2 -3.473704e-02 -9.452505e-01 2.885118e-02 (6 -> 7) > Excitation energies: 3 -1.892448e-02 -5.149654e-01 2.741424e-02 (6 -> 8) > Excitation energies: 4 2.728481e-02 7.424635e-01 9.774370e-01 (6 -> 7) > Excitation energies: 5 5.885606e-02 1.601568e+00 9.299824e-01 (6 -> 8) > Excitation energies: 6 5.996373e-02 1.631709e+00 9.302553e-01 (6 -> 9) > Excitation energies: 7 9.494231e-02 2.583532e+00 1.972839e-02 (6 -> 7) > Excitation energies: 8 9.766076e-02 2.657506e+00 7.639055e-02 (6 -> 7) > Excitation energies: 9 1.591455e-01 4.330605e+00 8.533950e-02 (6 -> 11) > Excitation energies: 10 2.087677e-01 5.680905e+00 4.637329e-02 (6 -> 8) > Excitation energies: 11 2.103196e-01 5.723133e+00 4.830732e-02 (6 -> 9) > Excitation energies: 12 2.126192e-01 5.785709e+00 1.793362e-01 (6 -> 10) > Excitation energies: 13 2.671299e-01 7.269032e+00 9.301927e-01 (5 -> 11) > Excitation energies: 14 2.803476e-01 7.628708e+00 7.751031e-02 (5 -> 11) > Excitation energies: 15 2.833654e-01 7.710828e+00 1.582211e-01 (5 -> 11) > Excitation energies: 16 3.159170e-01 8.596607e+00 7.437450e-02 (5 -> 12) > Excitation energies: 17 3.177919e-01 8.647627e+00 9.796833e-02 (5 -> 12) > Excitation energies: 18 3.178518e-01 8.649258e+00 3.050795e-02 (5 -> 12) > Excitation energies: 19 3.197285e-01 8.700324e+00 1.093276e-01 (5 -> 12) > Excitation energies: 20 3.217470e-01 8.755252e+00 6.370417e-01 (5 -> 13) > Excitation energies: 21 3.223506e-01 8.771676e+00 8.624014e-01 (5 -> 12) > Excitation energies: 22 3.480887e-01 9.472053e+00 4.854054e-01 (6 -> 11) > Excitation energies: 23 3.686753e-01 1.003225e+01 8.100569e-01 (6 -> 12) > Excitation energies: 24 3.692456e-01 1.004777e+01 4.370416e-01 (6 -> 12) > Excitation energies: 25 3.869782e-01 1.053030e+01 8.894984e-01 (6 -> 13) > Excitation energies: 26 4.213430e-01 1.146542e+01 6.034186e-01 (6 -> 11) > Excitation energies: 27 5.119698e-01 1.393152e+01 2.776733e-01 (4 -> 11) > Excitation energies: 28 5.551706e-01 1.510708e+01 1.434633e-01 (4 -> 10) > Excitation energies: 29 5.779666e-01 1.572740e+01 9.248022e-01 (4 -> 11) > Excitation energies: 30 5.856265e-01 1.593584e+01 8.803702e-02 (4 -> 11) > Excitation energies: 31 5.865269e-01 1.596034e+01 8.420800e-02 (4 -> 11) > Excitation energies: 32 6.190257e-01 1.684468e+01 9.268086e-01 (4 -> 12) > Excitation energies: 33 6.357439e-01 1.729961e+01 9.297049e-01 (4 -> 13) > Excitation energies: 34 7.133370e-01 1.941104e+01 7.513181e-01 (3 -> 11) > Excitation energies: 35 7.186878e-01 1.955665e+01 7.501753e-01 (2 -> 11) > Excitation energies: 36 7.836080e-01 2.132323e+01 8.048205e-01 (3 -> 12) > Excitation energies: 37 7.871938e-01 2.142081e+01 8.037911e-01 (2 -> 12) > Excitation energies: 38 8.006449e-01 2.178683e+01 7.450684e-01 (3 -> 13) > Excitation energies: 39 8.062894e-01 2.194043e+01 7.437469e-01 (2 -> 13) > Excitation energies: 40 9.002176e-01 2.449636e+01 9.454886e-01 (1 -> 11) > Excitation energies: 41 9.343482e-01 2.542511e+01 9.474750e-01 (1 -> 12) > Excitation energies: 42 9.519354e-01 2.590369e+01 9.351550e-01 (1 -> 13) > Excitation energies: 43 1.009389e+00 2.746708e+01 9.745559e-01 (0 -> 7) > Excitation energies: 44 1.053317e+00 2.866243e+01 9.927655e-01 (0 -> 8) > Excitation energies: 45 1.055005e+00 2.870839e+01 9.949754e-01 (0 -> 9) > Excitation energies: 46 1.078577e+00 2.934981e+01 9.838036e-01 (0 -> 10) > Excitation energies: 47 1.425689e+00 3.879529e+01 9.858901e-01 (0 -> 11) > Excitation energies: 48 1.483453e+00 4.036713e+01 9.792052e-01 (0 -> 12) > Excitation energies: 49 1.501613e+00 4.086130e+01 9.780881e-01 (0 -> 13) < Total dipole moment: 0 -1.966020e-02 -3.375670e-02 -1.470642e-02 4.174107e-02 -4.997125e-02 -8.580099e-02 -3.738000e-02 1.060952e-01 < Total dipole moment: 1 -1.964944e-02 -2.163966e-02 3.906828e-03 2.948963e-02 -4.994390e-02 -5.500253e-02 9.930168e-03 7.495519e-02 < Total dipole moment: 2 -7.462658e-03 -3.608447e-02 -1.061815e-02 3.834743e-02 -1.896819e-02 -9.171760e-02 -2.698865e-02 9.746947e-02 < Total dipole moment: 3 -6.840871e-02 -3.949874e-02 -2.067121e-02 8.165293e-02 -1.738776e-01 -1.003958e-01 -5.254098e-02 2.075411e-01 < Total dipole moment: 4 4.241456e-02 -6.024512e-02 -3.958871e-02 8.364052e-02 1.078071e-01 -1.531279e-01 -1.006245e-01 2.125930e-01 < Total dipole moment: 5 -2.887765e-03 -5.850675e-02 -4.285083e-02 7.257805e-02 -7.339969e-03 -1.487094e-01 -1.089160e-01 1.844750e-01 < Total dipole moment: 6 4.711983e-03 -2.535290e-02 -1.312276e-02 2.893405e-02 1.197667e-02 -6.444065e-02 -3.335474e-02 7.354303e-02 < Total dipole moment: 7 -6.505763e-02 -5.246144e-02 -2.666945e-02 8.772660e-02 -1.653600e-01 -1.333437e-01 -6.778699e-02 2.229788e-01 < Total dipole moment: 8 2.797304e-02 -9.109355e-03 -4.576268e-03 2.977270e-02 7.110039e-02 -2.315368e-02 -1.163172e-02 7.567467e-02 < Total dipole moment: 9 -1.554293e-02 -3.282424e-02 6.253942e-03 3.685275e-02 -3.950619e-02 -8.343090e-02 1.589594e-02 9.367035e-02 < Total dipole moment: 10 -3.109083e-02 -3.289023e-02 -1.596505e-02 4.799261e-02 -7.902503e-02 -8.359865e-02 -4.057913e-02 1.219851e-01 < Total dipole moment: 11 -1.979162e-02 -1.389135e-02 2.835094e-03 2.434574e-02 -5.030528e-02 -3.530829e-02 7.206091e-03 6.188072e-02 < Total dipole moment: 12 -1.771785e-02 -2.063870e-02 7.409639e-03 2.819186e-02 -4.503429e-02 -5.245835e-02 1.883343e-02 7.165657e-02 < Total dipole moment: 13 2.140860e-02 -1.054080e-02 1.852157e-03 2.393464e-02 5.441523e-02 -2.679205e-02 4.707715e-03 6.083580e-02 < Total dipole moment: 14 2.364621e-02 -1.966293e-02 -8.899326e-03 3.201518e-02 6.010268e-02 -4.997819e-02 -2.261983e-02 8.137450e-02 < Total dipole moment: 15 2.885033e-02 -1.750448e-02 -4.352191e-03 3.402484e-02 7.333023e-02 -4.449196e-02 -1.106217e-02 8.648253e-02 < Total dipole moment: 16 1.350222e-03 -7.604442e-02 -5.743914e-02 9.530913e-02 3.431924e-03 -1.932857e-01 -1.459958e-01 2.422517e-01 < Total dipole moment: 17 -9.302536e-02 -5.489998e-02 1.631315e-02 1.092421e-01 -2.364469e-01 -1.395419e-01 4.146389e-02 2.776659e-01 < Total dipole moment: 18 6.383669e-03 -8.406630e-03 -3.005314e-02 3.185301e-02 1.622567e-02 -2.136753e-02 -7.638748e-02 8.096228e-02 < Total dipole moment: 19 3.453601e-02 -2.587153e-02 -8.554471e-03 4.399149e-02 8.778179e-02 -6.575888e-02 -2.174330e-02 1.118152e-01 < Total dipole moment: 20 -3.440002e-02 -3.004824e-02 -1.713832e-02 4.878504e-02 -8.743614e-02 -7.637503e-02 -4.356127e-02 1.239992e-01 < Total dipole moment: 21 -2.884438e-02 -4.030845e-02 -1.704255e-02 5.241391e-02 -7.331511e-02 -1.024539e-01 -4.331784e-02 1.332229e-01 < Total dipole moment: 22 -9.901253e-02 -5.771496e-02 -1.465834e-02 1.155395e-01 -2.516648e-01 -1.466968e-01 -3.725778e-02 2.936721e-01 < Total dipole moment: 23 -5.253764e-02 -2.942128e-02 -2.793829e-02 6.638045e-02 -1.335374e-01 -7.478145e-02 -7.101208e-02 1.687223e-01 < Total dipole moment: 24 -3.382147e-02 -8.247858e-02 -4.704861e-02 1.007977e-01 -8.596563e-02 -2.096397e-01 -1.195857e-01 2.562023e-01 < Total dipole moment: 25 -1.038363e-01 -5.080361e-02 2.070339e-02 1.174377e-01 -2.639256e-01 -1.291299e-01 5.262277e-02 2.984970e-01 < Total dipole moment: 26 -1.908045e-03 -5.888262e-02 -5.767639e-02 8.244616e-02 -4.849768e-03 -1.496647e-01 -1.465988e-01 2.095573e-01 < Total dipole moment: 27 -3.656435e-02 -1.681848e-02 -1.544499e-02 4.310870e-02 -9.293732e-02 -4.274831e-02 -3.925725e-02 1.095714e-01 < Total dipole moment: 28 -7.678532e-02 -3.162944e-02 9.273089e-03 8.356074e-02 -1.951688e-01 -8.039404e-02 2.356985e-02 2.123903e-01 < Total dipole moment: 29 -5.277660e-03 6.606571e-03 -2.612222e-02 2.745670e-02 -1.341448e-02 1.679223e-02 -6.639606e-02 6.978800e-02 < Total dipole moment: 30 -7.140569e-02 -5.255836e-02 -9.058301e-03 8.912467e-02 -1.814952e-01 -1.335901e-01 -2.302391e-02 2.265324e-01 < Total dipole moment: 31 -1.563851e-02 -2.690677e-02 -7.043684e-03 3.190848e-02 -3.974913e-02 -6.839021e-02 -1.790326e-02 8.110327e-02 < Total dipole moment: 32 -2.337427e-02 -2.744284e-02 -2.183069e-02 4.214315e-02 -5.941148e-02 -6.975275e-02 -5.548810e-02 1.071172e-01 < Total dipole moment: 33 -8.720850e-03 -1.579772e-02 -7.507950e-03 1.954458e-02 -2.216619e-02 -4.015381e-02 -1.908331e-02 4.967737e-02 < Total dipole moment: 34 -2.967683e-02 -2.219830e-02 -8.566884e-03 3.803775e-02 -7.543099e-02 -5.642245e-02 -2.177485e-02 9.668233e-02 < Total dipole moment: 35 -2.124371e-02 -1.306025e-02 -1.389533e-02 2.854725e-02 -5.399613e-02 -3.319584e-02 -3.531841e-02 7.255988e-02 < Total dipole moment: 36 -3.994313e-02 -5.033232e-02 -2.314765e-02 6.829795e-02 -1.015253e-01 -1.279320e-01 -5.883546e-02 1.735961e-01 < Total dipole moment: 37 3.100241e-02 -8.322177e-02 -6.259910e-02 1.086539e-01 7.880027e-02 -2.115287e-01 -1.591111e-01 2.761706e-01 < Total dipole moment: 38 -6.989257e-02 -5.171105e-02 2.319516e-02 8.998344e-02 -1.776492e-01 -1.314364e-01 5.895623e-02 2.287151e-01 < Total dipole moment: 39 4.003464e-02 -1.432479e-03 -2.606968e-02 4.779595e-02 1.017579e-01 -3.640999e-03 -6.626254e-02 1.214852e-01 < Total dipole moment: 40 3.942823e-03 -4.056181e-02 -1.360260e-02 4.296320e-02 1.002166e-02 -1.030978e-01 -3.457436e-02 1.092016e-01 < Total dipole moment: 41 6.912005e-02 -2.022023e-02 -3.060499e-03 7.208194e-02 1.756857e-01 -5.139472e-02 -7.779014e-03 1.832141e-01 < Total dipole moment: 42 -4.520003e-03 -2.317184e-02 -1.092435e-02 2.601357e-02 -1.148870e-02 -5.889695e-02 -2.776692e-02 6.611991e-02 < Total dipole moment: 43 -8.604652e-02 -7.431432e-02 -3.352721e-02 1.185356e-01 -2.187085e-01 -1.888882e-01 -8.521768e-02 3.012876e-01 < Total dipole moment: 44 -2.023383e-02 -1.101656e-01 -7.574035e-02 1.352127e-01 -5.142927e-02 -2.800132e-01 -1.925128e-01 3.436765e-01 < Total dipole moment: 45 -1.243707e-01 -7.828676e-02 1.162018e-02 1.474175e-01 -3.161189e-01 -1.989851e-01 2.953555e-02 3.746980e-01 < Total dipole moment: 46 -1.217313e-02 -2.705859e-02 -3.887167e-02 4.890152e-02 -3.094102e-02 -6.877608e-02 -9.880195e-02 1.242953e-01 < Total dipole moment: 47 -5.600944e-02 -6.905492e-02 -2.697082e-02 9.291429e-02 -1.423618e-01 -1.755201e-01 -6.855301e-02 2.361646e-01 < Total dipole moment: 48 1.819695e-02 -4.593533e-02 -1.533264e-02 5.173271e-02 4.625205e-02 -1.167560e-01 -3.897168e-02 1.314915e-01 < Total dipole moment: 49 -5.767088e-02 -4.937116e-02 -2.274228e-02 7.925057e-02 -1.465848e-01 -1.254890e-01 -5.780512e-02 2.014349e-01 > Total dipole moment: 0 6.742153e+00 -1.677261e-01 -1.797682e-02 6.744263e+00 1.713685e+01 -4.263173e-01 -4.569252e-02 1.714221e+01 > Total dipole moment: 1 6.742155e+00 -1.677261e-01 -1.797681e-02 6.744265e+00 1.713685e+01 -4.263173e-01 -4.569250e-02 1.714221e+01 > Total dipole moment: 2 6.743089e+00 -1.677374e-01 -1.797310e-02 6.745199e+00 1.713923e+01 -4.263460e-01 -4.568307e-02 1.714459e+01 > Total dipole moment: 3 6.743121e+00 -1.677515e-01 -1.798200e-02 6.745231e+00 1.713931e+01 -4.263820e-01 -4.570570e-02 1.714467e+01 > Total dipole moment: 4 7.813464e+00 -1.806365e-01 -1.369133e-02 7.815563e+00 1.985985e+01 -4.591323e-01 -3.479991e-02 1.986518e+01 > Total dipole moment: 5 7.878087e+00 -1.997394e-01 -2.467297e-02 7.880658e+00 2.002410e+01 -5.076870e-01 -6.271244e-02 2.003064e+01 > Total dipole moment: 6 7.872736e+00 -2.005054e-01 -2.069561e-02 7.875316e+00 2.001050e+01 -5.096339e-01 -5.260300e-02 2.001706e+01 > Total dipole moment: 7 6.742619e+00 -1.677529e-01 -1.797716e-02 6.744729e+00 1.713803e+01 -4.263854e-01 -4.569339e-02 1.714340e+01 > Total dipole moment: 8 6.748704e+00 -1.681284e-01 -1.797314e-02 6.750822e+00 1.715350e+01 -4.273397e-01 -4.568318e-02 1.715888e+01 > Total dipole moment: 9 6.738326e+00 -1.705852e-01 -1.818040e-02 6.740509e+00 1.712712e+01 -4.335843e-01 -4.620998e-02 1.713267e+01 > Total dipole moment: 10 6.744820e+00 -1.678209e-01 -1.799841e-02 6.746931e+00 1.714362e+01 -4.265584e-01 -4.574741e-02 1.714899e+01 > Total dipole moment: 11 6.745172e+00 -1.678252e-01 -1.798228e-02 6.747283e+00 1.714452e+01 -4.265693e-01 -4.570641e-02 1.714989e+01 > Total dipole moment: 12 6.709270e+00 -1.754275e-01 -1.950697e-02 6.711591e+00 1.705327e+01 -4.458924e-01 -4.958178e-02 1.705917e+01 > Total dipole moment: 13 6.629273e+00 -5.284650e-01 -3.910161e-02 6.650418e+00 1.684993e+01 -1.343224e+00 -9.938640e-02 1.690368e+01 > Total dipole moment: 14 6.741445e+00 -1.700769e-01 -1.812287e-02 6.743614e+00 1.713505e+01 -4.322924e-01 -4.606374e-02 1.714056e+01 > Total dipole moment: 15 6.740696e+00 -1.759250e-01 -1.855731e-02 6.743017e+00 1.713314e+01 -4.471570e-01 -4.716797e-02 1.713904e+01 > Total dipole moment: 16 6.744815e+00 -1.704291e-01 -1.796338e-02 6.746992e+00 1.714361e+01 -4.331875e-01 -4.565837e-02 1.714915e+01 > Total dipole moment: 17 6.745628e+00 -1.721399e-01 -1.795293e-02 6.747848e+00 1.714568e+01 -4.375361e-01 -4.563180e-02 1.715132e+01 > Total dipole moment: 18 6.743589e+00 -1.679385e-01 -1.797752e-02 6.745704e+00 1.714050e+01 -4.268572e-01 -4.569430e-02 1.714587e+01 > Total dipole moment: 19 6.746096e+00 -1.737718e-01 -1.794226e-02 6.748357e+00 1.714687e+01 -4.416839e-01 -4.560470e-02 1.715262e+01 > Total dipole moment: 20 6.584145e+00 5.371538e-02 -2.333991e-02 6.584405e+00 1.673523e+01 1.365309e-01 -5.932415e-02 1.673589e+01 > Total dipole moment: 21 6.860732e+00 -5.434735e-01 -1.686349e-02 6.882244e+00 1.743824e+01 -1.381372e+00 -4.286272e-02 1.749292e+01 > Total dipole moment: 22 6.601775e+00 -1.480011e-01 -2.375511e-02 6.603476e+00 1.678004e+01 -3.761814e-01 -6.037947e-02 1.678437e+01 > Total dipole moment: 23 6.575903e+00 -5.757745e-01 -1.848421e-02 6.601088e+00 1.671428e+01 -1.463473e+00 -4.698217e-02 1.677829e+01 > Total dipole moment: 24 6.689479e+00 -2.826291e-01 -1.836683e-02 6.695472e+00 1.700296e+01 -7.183717e-01 -4.668385e-02 1.701820e+01 > Total dipole moment: 25 6.437264e+00 7.554748e-01 -1.192883e-02 6.481455e+00 1.636190e+01 1.920226e+00 -3.032006e-02 1.647422e+01 > Total dipole moment: 26 6.309520e+00 -1.783126e-01 -3.291650e-02 6.312125e+00 1.603720e+01 -4.532255e-01 -8.366542e-02 1.604383e+01 > Total dipole moment: 27 6.646165e+00 -2.032169e-01 -2.044588e-02 6.649303e+00 1.689287e+01 -5.165260e-01 -5.196826e-02 1.690085e+01 > Total dipole moment: 28 6.689422e+00 -1.896699e-01 -1.896758e-02 6.692138e+00 1.700282e+01 -4.820929e-01 -4.821078e-02 1.700972e+01 > Total dipole moment: 29 5.714907e+00 -5.251479e-01 -4.087475e-02 5.739130e+00 1.452585e+01 -1.334793e+00 -1.038933e-01 1.458742e+01 > Total dipole moment: 30 6.732994e+00 -1.711420e-01 -1.819882e-02 6.735194e+00 1.711357e+01 -4.349997e-01 -4.625679e-02 1.711916e+01 > Total dipole moment: 31 6.733943e+00 -1.707586e-01 -1.817957e-02 6.736133e+00 1.711598e+01 -4.340252e-01 -4.620788e-02 1.712154e+01 > Total dipole moment: 32 6.046112e+00 -6.533774e-01 -1.682740e-02 6.081336e+00 1.536769e+01 -1.660720e+00 -4.277099e-02 1.545722e+01 > Total dipole moment: 33 5.911574e+00 7.344017e-01 -1.069603e-02 5.957027e+00 1.502573e+01 1.866663e+00 -2.718659e-02 1.514125e+01 > Total dipole moment: 34 5.365225e+00 -5.825148e-01 -4.292504e-02 5.396925e+00 1.363704e+01 -1.480605e+00 -1.091046e-01 1.371762e+01 > Total dipole moment: 35 5.372350e+00 -5.826965e-01 -4.250289e-02 5.404025e+00 1.365516e+01 -1.481067e+00 -1.080316e-01 1.373567e+01 > Total dipole moment: 36 5.768092e+00 -6.730906e-01 -1.530050e-02 5.807251e+00 1.466103e+01 -1.710826e+00 -3.888999e-02 1.476056e+01 > Total dipole moment: 37 5.775275e+00 -6.751293e-01 -1.422073e-02 5.814620e+00 1.467929e+01 -1.716008e+00 -3.614549e-02 1.477929e+01 > Total dipole moment: 38 5.635974e+00 8.091142e-01 -8.237463e-03 5.693763e+00 1.432522e+01 2.056564e+00 -2.093755e-02 1.447210e+01 > Total dipole moment: 39 5.644435e+00 8.094482e-01 -7.840195e-03 5.702185e+00 1.434673e+01 2.057413e+00 -1.992779e-02 1.449351e+01 > Total dipole moment: 40 6.082879e+00 -5.525536e-01 -4.073662e-02 6.108059e+00 1.546114e+01 -1.404452e+00 -1.035422e-01 1.552514e+01 > Total dipole moment: 41 6.409648e+00 -6.667797e-01 -1.527510e-02 6.444254e+00 1.629170e+01 -1.694785e+00 -3.882545e-02 1.637966e+01 > Total dipole moment: 42 6.288522e+00 7.290598e-01 -9.349490e-03 6.330649e+00 1.598383e+01 1.853086e+00 -2.376404e-02 1.609091e+01 > Total dipole moment: 43 7.393302e+00 -1.738381e-01 -1.088172e-02 7.395353e+00 1.879190e+01 -4.418524e-01 -2.765859e-02 1.879712e+01 > Total dipole moment: 44 7.459835e+00 -1.853057e-01 -2.163559e-02 7.462167e+00 1.896101e+01 -4.710003e-01 -5.499218e-02 1.896694e+01 > Total dipole moment: 45 7.459918e+00 -1.863631e-01 -1.630988e-02 7.462264e+00 1.896123e+01 -4.736879e-01 -4.145559e-02 1.896719e+01 > Total dipole moment: 46 5.345616e+00 -3.320170e-01 -6.119572e-02 5.356266e+00 1.358720e+01 -8.439031e-01 -1.555440e-01 1.361427e+01 > Total dipole moment: 47 5.714886e+00 -5.910243e-01 -4.304765e-02 5.745527e+00 1.452579e+01 -1.502234e+00 -1.094162e-01 1.460368e+01 > Total dipole moment: 48 6.118024e+00 -6.852613e-01 -1.512925e-02 6.156300e+00 1.555047e+01 -1.741761e+00 -3.845473e-02 1.564776e+01 > Total dipole moment: 49 5.988703e+00 7.985292e-01 -8.451604e-03 6.041712e+00 1.522177e+01 2.029659e+00 -2.148184e-02 1.535650e+01 < Electronic dipole moment: 0 8.026715e-03 -2.242112e-02 -5.620179e-04 2.382122e-02 2.040188e-02 -5.698881e-02 -1.428507e-03 6.054751e-02 < Electronic dipole moment: 1 8.037475e-03 -1.030407e-02 1.805123e-02 2.228501e-02 2.042923e-02 -2.619035e-02 4.588166e-02 5.664286e-02 < Electronic dipole moment: 2 2.022425e-02 -2.474889e-02 3.526249e-03 3.215529e-02 5.140494e-02 -6.290541e-02 8.962834e-03 8.173060e-02 < Electronic dipole moment: 3 -4.072180e-02 -2.816316e-02 -6.526805e-03 4.994024e-02 -1.035045e-01 -7.158363e-02 -1.658949e-02 1.269355e-01 < Electronic dipole moment: 4 7.010148e-02 -4.890954e-02 -2.544431e-02 8.918393e-02 1.781802e-01 -1.243157e-01 -6.467299e-02 2.266830e-01 < Electronic dipole moment: 5 2.479915e-02 -4.717117e-02 -2.870643e-02 6.053244e-02 6.303316e-02 -1.198972e-01 -7.296448e-02 1.538581e-01 < Electronic dipole moment: 6 3.239890e-02 -1.401732e-02 1.021641e-03 3.531596e-02 8.234980e-02 -3.562847e-02 2.596754e-03 8.976425e-02 < Electronic dipole moment: 7 -3.737072e-02 -4.112586e-02 -1.252505e-02 5.696300e-02 -9.498690e-02 -1.045315e-01 -3.183550e-02 1.447855e-01 < Electronic dipole moment: 8 5.565995e-02 2.226229e-03 9.568133e-03 5.652022e-02 1.414735e-01 5.658511e-03 2.431977e-02 1.436601e-01 < Electronic dipole moment: 9 1.214399e-02 -2.148865e-02 2.039834e-02 3.202079e-02 3.086694e-02 -5.461872e-02 5.184743e-02 8.138874e-02 < Electronic dipole moment: 10 -3.403922e-03 -2.155465e-02 -1.820652e-03 2.189759e-02 -8.651908e-03 -5.478646e-02 -4.627638e-03 5.565813e-02 < Electronic dipole moment: 11 7.895298e-03 -2.555762e-03 1.697949e-02 1.889897e-02 2.006785e-02 -6.496100e-03 4.315758e-02 4.803639e-02 < Electronic dipole moment: 12 9.969064e-03 -9.303115e-03 2.155404e-02 2.550503e-02 2.533884e-02 -2.364616e-02 5.478492e-02 6.482735e-02 < Electronic dipole moment: 13 4.909551e-02 7.947843e-04 1.599656e-02 5.164195e-02 1.247884e-01 2.020141e-03 4.065920e-02 1.312608e-01 < Electronic dipole moment: 14 5.133312e-02 -8.327344e-03 5.245075e-03 5.226801e-02 1.304758e-01 -2.116600e-02 1.333165e-02 1.328521e-01 < Electronic dipole moment: 15 5.653724e-02 -6.168895e-03 9.792210e-03 5.770964e-02 1.437034e-01 -1.567977e-02 2.488932e-02 1.466833e-01 < Electronic dipole moment: 16 2.903714e-02 -6.470883e-02 -4.329474e-02 8.309526e-02 7.380505e-02 -1.644735e-01 -1.100443e-01 2.112071e-01 < Electronic dipole moment: 17 -6.533845e-02 -4.356440e-02 3.045755e-02 8.422964e-02 -1.660738e-01 -1.107297e-01 7.741538e-02 2.140904e-01 < Electronic dipole moment: 18 3.407058e-02 2.928954e-03 -1.590874e-02 3.771566e-02 8.659880e-02 7.444660e-03 -4.043600e-02 9.586368e-02 < Electronic dipole moment: 19 6.222292e-02 -1.453595e-02 5.589931e-03 6.414229e-02 1.581549e-01 -3.694670e-02 1.420819e-02 1.630335e-01 < Electronic dipole moment: 20 -6.713104e-03 -1.871266e-02 -2.993917e-03 2.010455e-02 -1.706301e-02 -4.756284e-02 -7.609781e-03 5.110068e-02 < Electronic dipole moment: 21 -1.157467e-03 -2.897287e-02 -2.898147e-03 2.914045e-02 -2.941987e-03 -7.364170e-02 -7.366356e-03 7.406766e-02 < Electronic dipole moment: 22 -7.132562e-02 -4.637938e-02 -5.139348e-04 8.508028e-02 -1.812917e-01 -1.178846e-01 -1.306292e-03 2.162526e-01 < Electronic dipole moment: 23 -2.485073e-02 -1.808570e-02 -1.379389e-02 3.368861e-02 -6.316426e-02 -4.596926e-02 -3.506059e-02 8.562793e-02 < Electronic dipole moment: 24 -6.134560e-03 -7.114299e-02 -3.290421e-02 7.862344e-02 -1.559250e-02 -1.808275e-01 -8.363418e-02 1.998409e-01 < Electronic dipole moment: 25 -7.614940e-02 -3.946802e-02 3.484779e-02 9.257875e-02 -1.935525e-01 -1.003177e-01 8.857426e-02 2.353118e-01 < Electronic dipole moment: 26 2.577887e-02 -4.754703e-02 -4.353198e-02 6.942841e-02 6.552336e-02 -1.208525e-01 -1.106473e-01 1.764695e-01 < Electronic dipole moment: 27 -8.877433e-03 -5.482892e-03 -1.300586e-03 1.051487e-02 -2.256419e-02 -1.393612e-02 -3.305760e-03 2.672613e-02 < Electronic dipole moment: 28 -4.909840e-02 -2.029386e-02 2.341749e-02 5.805922e-02 -1.247957e-01 -5.158186e-02 5.952134e-02 1.475718e-01 < Electronic dipole moment: 29 2.240925e-02 1.794216e-02 -1.197781e-02 3.110568e-02 5.695865e-02 4.560442e-02 -3.044457e-02 7.906278e-02 < Electronic dipole moment: 30 -4.371877e-02 -4.122278e-02 5.086100e-03 6.030354e-02 -1.111221e-01 -1.047779e-01 1.292758e-02 1.532763e-01 < Electronic dipole moment: 31 1.204841e-02 -1.557119e-02 7.100717e-03 2.092955e-02 3.062400e-02 -3.957802e-02 1.804823e-02 5.319763e-02 < Electronic dipole moment: 32 4.312642e-03 -1.610726e-02 -7.686292e-03 1.836087e-02 1.096165e-02 -4.094057e-02 -1.953661e-02 4.666869e-02 < Electronic dipole moment: 33 1.896606e-02 -4.462138e-03 6.636451e-03 2.058312e-02 4.820693e-02 -1.134162e-02 1.686818e-02 5.231708e-02 < Electronic dipole moment: 34 -1.989918e-03 -1.086271e-02 5.577517e-03 1.237202e-02 -5.057868e-03 -2.761026e-02 1.417664e-02 3.144655e-02 < Electronic dipole moment: 35 6.443205e-03 -1.724662e-03 2.490705e-04 6.674683e-03 1.637700e-02 -4.383655e-03 6.330743e-04 1.696536e-02 < Electronic dipole moment: 36 -1.225622e-02 -3.899673e-02 -9.003246e-03 4.185712e-02 -3.115222e-02 -9.911983e-02 -2.288397e-02 1.063902e-01 < Electronic dipole moment: 37 5.868932e-02 -7.188619e-02 -4.845470e-02 1.046896e-01 1.491734e-01 -1.827165e-01 -1.231596e-01 2.660945e-01 < Electronic dipole moment: 38 -4.220565e-02 -4.037547e-02 3.733956e-02 6.932343e-02 -1.072761e-01 -1.026242e-01 9.490772e-02 1.762026e-01 < Electronic dipole moment: 39 6.772155e-02 9.903105e-03 -1.192528e-02 6.947296e-02 1.721310e-01 2.517119e-02 -3.031105e-02 1.765827e-01 < Electronic dipole moment: 40 3.162974e-02 -2.922622e-02 5.418035e-04 4.306862e-02 8.039479e-02 -7.428566e-02 1.377127e-03 1.094695e-01 < Electronic dipole moment: 41 9.680697e-02 -8.884649e-03 1.108390e-02 9.784364e-02 2.460588e-01 -2.258253e-02 2.817247e-02 2.486938e-01 < Electronic dipole moment: 42 2.316691e-02 -1.183625e-02 3.220055e-03 2.621395e-02 5.888442e-02 -3.008476e-02 8.184566e-03 6.662924e-02 < Electronic dipole moment: 43 -5.835961e-02 -6.297873e-02 -1.938281e-02 8.802191e-02 -1.483354e-01 -1.600760e-01 -4.926619e-02 2.237294e-01 < Electronic dipole moment: 44 7.453086e-03 -9.883005e-02 -6.159595e-02 1.166919e-01 1.894386e-02 -2.512010e-01 -1.565613e-01 2.966012e-01 < Electronic dipole moment: 45 -9.668381e-02 -6.695117e-02 2.576458e-02 1.203912e-01 -2.457458e-01 -1.701729e-01 6.548704e-02 3.060039e-01 < Electronic dipole moment: 46 1.551378e-02 -1.572300e-02 -2.472727e-02 3.315612e-02 3.943210e-02 -3.996390e-02 -6.285046e-02 8.427446e-02 < Electronic dipole moment: 47 -2.832253e-02 -5.771934e-02 -1.282642e-02 6.556070e-02 -7.198870e-02 -1.467080e-01 -3.260152e-02 1.666387e-01 < Electronic dipole moment: 48 4.588387e-02 -3.459974e-02 -1.188236e-03 5.747942e-02 1.166252e-01 -8.794379e-02 -3.020195e-03 1.460981e-01 < Electronic dipole moment: 49 -2.998396e-02 -3.803557e-02 -8.597879e-03 4.919011e-02 -7.621165e-02 -9.667680e-02 -2.185363e-02 1.250288e-01 > Electronic dipole moment: 0 6.769840e+00 -1.563905e-01 -3.832416e-03 6.771647e+00 1.720722e+01 -3.975051e-01 -9.741032e-03 1.721181e+01 > Electronic dipole moment: 1 6.769842e+00 -1.563905e-01 -3.832408e-03 6.771649e+00 1.720722e+01 -3.975051e-01 -9.741011e-03 1.721182e+01 > Electronic dipole moment: 2 6.770776e+00 -1.564018e-01 -3.828697e-03 6.772583e+00 1.720960e+01 -3.975338e-01 -9.731579e-03 1.721419e+01 > Electronic dipole moment: 3 6.770808e+00 -1.564159e-01 -3.837603e-03 6.772615e+00 1.720968e+01 -3.975698e-01 -9.754215e-03 1.721427e+01 > Electronic dipole moment: 4 7.841151e+00 -1.693009e-01 4.530662e-04 7.842978e+00 1.993022e+01 -4.303201e-01 1.151580e-03 1.993487e+01 > Electronic dipole moment: 5 7.905774e+00 -1.884038e-01 -1.052857e-02 7.908026e+00 2.009448e+01 -4.788748e-01 -2.676096e-02 2.010020e+01 > Electronic dipole moment: 6 7.900423e+00 -1.891698e-01 -6.551208e-03 7.902690e+00 2.008088e+01 -4.808217e-01 -1.665151e-02 2.008664e+01 > Electronic dipole moment: 7 6.770306e+00 -1.564173e-01 -3.832759e-03 6.772114e+00 1.720840e+01 -3.975732e-01 -9.741902e-03 1.721300e+01 > Electronic dipole moment: 8 6.776391e+00 -1.567928e-01 -3.828741e-03 6.778206e+00 1.722387e+01 -3.985276e-01 -9.731690e-03 1.722848e+01 > Electronic dipole moment: 9 6.766013e+00 -1.592496e-01 -4.036000e-03 6.767888e+00 1.719749e+01 -4.047721e-01 -1.025849e-02 1.720226e+01 > Electronic dipole moment: 10 6.772506e+00 -1.564854e-01 -3.854012e-03 6.774315e+00 1.721400e+01 -3.977462e-01 -9.795924e-03 1.721860e+01 > Electronic dipole moment: 11 6.772859e+00 -1.564896e-01 -3.837881e-03 6.774667e+00 1.721489e+01 -3.977571e-01 -9.754923e-03 1.721949e+01 > Electronic dipole moment: 12 6.736956e+00 -1.640919e-01 -5.362570e-03 6.738957e+00 1.712364e+01 -4.170802e-01 -1.363030e-02 1.712872e+01 > Electronic dipole moment: 13 6.656960e+00 -5.171294e-01 -2.495721e-02 6.677062e+00 1.692031e+01 -1.314412e+00 -6.343492e-02 1.697140e+01 > Electronic dipole moment: 14 6.769132e+00 -1.587413e-01 -3.978465e-03 6.770994e+00 1.720542e+01 -4.034803e-01 -1.011225e-02 1.721015e+01 > Electronic dipole moment: 15 6.768383e+00 -1.645895e-01 -4.412904e-03 6.770386e+00 1.720352e+01 -4.183448e-01 -1.121649e-02 1.720861e+01 > Electronic dipole moment: 16 6.772502e+00 -1.590935e-01 -3.818980e-03 6.774372e+00 1.721399e+01 -4.043754e-01 -9.706880e-03 1.721874e+01 > Electronic dipole moment: 17 6.773315e+00 -1.608043e-01 -3.808526e-03 6.775225e+00 1.721605e+01 -4.087240e-01 -9.680310e-03 1.722091e+01 > Electronic dipole moment: 18 6.771276e+00 -1.566029e-01 -3.833118e-03 6.773088e+00 1.721087e+01 -3.980450e-01 -9.742816e-03 1.721547e+01 > Electronic dipole moment: 19 6.773783e+00 -1.624362e-01 -3.797864e-03 6.775731e+00 1.721724e+01 -4.128718e-01 -9.653209e-03 1.722219e+01 > Electronic dipole moment: 20 6.611832e+00 6.505096e-02 -9.195510e-03 6.612158e+00 1.680560e+01 1.653431e-01 -2.337266e-02 1.680643e+01 > Electronic dipole moment: 21 6.888419e+00 -5.321379e-01 -2.719088e-03 6.908943e+00 1.750862e+01 -1.352560e+00 -6.911233e-03 1.756078e+01 > Electronic dipole moment: 22 6.629461e+00 -1.366655e-01 -9.610707e-03 6.630877e+00 1.685041e+01 -3.473692e-01 -2.442798e-02 1.685401e+01 > Electronic dipole moment: 23 6.603590e+00 -5.644389e-01 -4.339805e-03 6.627670e+00 1.678465e+01 -1.434661e+00 -1.103069e-02 1.684586e+01 > Electronic dipole moment: 24 6.717166e+00 -2.712935e-01 -4.222433e-03 6.722643e+00 1.707334e+01 -6.895595e-01 -1.073236e-02 1.708726e+01 > Electronic dipole moment: 25 6.464951e+00 7.668103e-01 2.215573e-03 6.510269e+00 1.643227e+01 1.949038e+00 5.631427e-03 1.654746e+01 > Electronic dipole moment: 26 6.337207e+00 -1.669770e-01 -1.877210e-02 6.339434e+00 1.610758e+01 -4.244133e-01 -4.771394e-02 1.611324e+01 > Electronic dipole moment: 27 6.673852e+00 -1.918813e-01 -6.301481e-03 6.676613e+00 1.696324e+01 -4.877138e-01 -1.601677e-02 1.697026e+01 > Electronic dipole moment: 28 6.717109e+00 -1.783343e-01 -4.823174e-03 6.719478e+00 1.707319e+01 -4.532808e-01 -1.225929e-02 1.707921e+01 > Electronic dipole moment: 29 5.742594e+00 -5.138123e-01 -2.673035e-02 5.765596e+00 1.459622e+01 -1.305981e+00 -6.794177e-02 1.465469e+01 > Electronic dipole moment: 30 6.760681e+00 -1.598064e-01 -4.054417e-03 6.762571e+00 1.718394e+01 -4.061875e-01 -1.030530e-02 1.718874e+01 > Electronic dipole moment: 31 6.761630e+00 -1.594230e-01 -4.035173e-03 6.763511e+00 1.718635e+01 -4.052130e-01 -1.025639e-02 1.719113e+01 > Electronic dipole moment: 32 6.073798e+00 -6.420418e-01 -2.682997e-03 6.107639e+00 1.543806e+01 -1.631908e+00 -6.819498e-03 1.552407e+01 > Electronic dipole moment: 33 5.939261e+00 7.457372e-01 3.448374e-03 5.985896e+00 1.509610e+01 1.895475e+00 8.764895e-03 1.521463e+01 > Electronic dipole moment: 34 5.392912e+00 -5.711792e-01 -2.878064e-02 5.423151e+00 1.370742e+01 -1.451793e+00 -7.315310e-02 1.378428e+01 > Electronic dipole moment: 35 5.400037e+00 -5.713609e-01 -2.835849e-02 5.430254e+00 1.372553e+01 -1.452255e+00 -7.208012e-02 1.380233e+01 > Electronic dipole moment: 36 5.795779e+00 -6.617550e-01 -1.156095e-03 5.833436e+00 1.473140e+01 -1.682014e+00 -2.938500e-03 1.482712e+01 > Electronic dipole moment: 37 5.802962e+00 -6.637938e-01 -7.632685e-05 5.840804e+00 1.474966e+01 -1.687196e+00 -1.940035e-04 1.484585e+01 > Electronic dipole moment: 38 5.663661e+00 8.204498e-01 5.906938e-03 5.722781e+00 1.439559e+01 2.085376e+00 1.501394e-02 1.454586e+01 > Electronic dipole moment: 39 5.672122e+00 8.207838e-01 6.304206e-03 5.731204e+00 1.441710e+01 2.086225e+00 1.602370e-02 1.456727e+01 > Electronic dipole moment: 40 6.110566e+00 -5.412181e-01 -2.659222e-02 6.134545e+00 1.553151e+01 -1.375639e+00 -6.759069e-02 1.559246e+01 > Electronic dipole moment: 41 6.437335e+00 -6.554441e-01 -1.130703e-03 6.470617e+00 1.636208e+01 -1.665973e+00 -2.873960e-03 1.644667e+01 > Electronic dipole moment: 42 6.316208e+00 7.403954e-01 4.794911e-03 6.359457e+00 1.605420e+01 1.881898e+00 1.218745e-02 1.616413e+01 > Electronic dipole moment: 43 7.420989e+00 -1.625025e-01 3.262678e-03 7.422768e+00 1.886228e+01 -4.130402e-01 8.292901e-03 1.886680e+01 > Electronic dipole moment: 44 7.487521e+00 -1.739701e-01 -7.491184e-03 7.489546e+00 1.903139e+01 -4.421881e-01 -1.904070e-02 1.903653e+01 > Electronic dipole moment: 45 7.487605e+00 -1.750276e-01 -2.165482e-03 7.489651e+00 1.903160e+01 -4.448758e-01 -5.504106e-03 1.903680e+01 > Electronic dipole moment: 46 5.373303e+00 -3.206814e-01 -4.705132e-02 5.383069e+00 1.365758e+01 -8.150909e-01 -1.195925e-01 1.368240e+01 > Electronic dipole moment: 47 5.742572e+00 -5.796887e-01 -2.890325e-02 5.771829e+00 1.459617e+01 -1.473422e+00 -7.346474e-02 1.467053e+01 > Electronic dipole moment: 48 6.145711e+00 -6.739258e-01 -9.848498e-04 6.182551e+00 1.562084e+01 -1.712949e+00 -2.503239e-03 1.571448e+01 > Electronic dipole moment: 49 6.016390e+00 8.098648e-01 5.692797e-03 6.070656e+00 1.529214e+01 2.058471e+00 1.446965e-02 1.543007e+01 < Transition dipole moment: 0 -> 1 -1.336807e-01 -2.101380e-01 -7.249835e-02 2.593926e-01 -3.397824e-01 -5.341176e-01 -1.842725e-01 6.593103e-01 < Transition dipole moment: 0 -> 2 -3.073844e-02 -4.927661e-02 -1.306558e+00 1.307848e+00 -7.812934e-02 -1.252487e-01 -3.320939e+00 3.324218e+00 < Transition dipole moment: 0 -> 3 1.624995e-01 1.296140e+00 -6.162611e-02 1.307739e+00 4.130325e-01 3.294459e+00 -1.566380e-01 3.323942e+00 < Transition dipole moment: 0 -> 4 -4.555622e-03 -4.980079e-02 -8.575463e-02 9.927099e-02 -1.157924e-02 -1.265810e-01 -2.179666e-01 2.523217e-01 < Transition dipole moment: 0 -> 5 -1.590894e-02 1.018796e-02 1.050956e-02 2.161804e-02 -4.043650e-02 2.589523e-02 2.671264e-02 5.494760e-02 < Transition dipole moment: 0 -> 6 1.812213e-02 5.293359e-03 7.166076e-03 2.019366e-02 4.606187e-02 1.345438e-02 1.821435e-02 5.132718e-02 < Transition dipole moment: 0 -> 7 1.637777e+00 -2.183227e-01 -4.614911e-02 1.652909e+00 4.162814e+00 -5.549211e-01 -1.172994e-01 4.201276e+00 < Transition dipole moment: 0 -> 8 1.833277e-02 -2.548245e-02 5.832708e-01 5.841149e-01 4.659726e-02 -6.476994e-02 1.482527e+00 1.484672e+00 < Transition dipole moment: 0 -> 9 2.930629e-02 1.108569e-01 6.340061e-01 6.442917e-01 7.448917e-02 2.817702e-01 1.611483e+00 1.637627e+00 < Transition dipole moment: 0 -> 10 -9.862987e-02 -7.836764e-01 5.967776e-02 7.921098e-01 -2.506922e-01 -1.991907e+00 1.516858e-01 2.013343e+00 < Transition dipole moment: 0 -> 11 2.080482e-02 3.472196e-01 -4.733268e-02 3.510480e-01 5.288060e-02 8.825444e-01 -1.203077e-01 8.922751e-01 < Transition dipole moment: 0 -> 12 9.134143e-03 4.693809e-02 3.982245e-01 4.010852e-01 2.321668e-02 1.193047e-01 1.012186e+00 1.019457e+00 < Transition dipole moment: 0 -> 13 7.463137e-04 7.852045e-03 -6.060628e-02 6.111737e-02 1.896941e-03 1.995791e-02 -1.540458e-01 1.553449e-01 < Transition dipole moment: 0 -> 14 -5.877794e-03 2.032137e-02 -8.192765e-03 2.268541e-02 -1.493987e-02 5.165178e-02 -2.082394e-02 5.766058e-02 < Transition dipole moment: 0 -> 15 -2.891794e-03 -1.996016e-04 9.729634e-03 1.015225e-02 -7.350210e-03 -5.073369e-04 2.473027e-02 2.580444e-02 < Transition dipole moment: 0 -> 16 7.803082e-03 -5.590237e-02 -9.827365e-02 1.133299e-01 1.983346e-02 -1.420897e-01 -2.497867e-01 2.880560e-01 < Transition dipole moment: 0 -> 17 1.566917e-02 -2.713575e-02 -6.098194e-01 6.106239e-01 3.982708e-02 -6.897222e-02 -1.550007e+00 1.552052e+00 < Transition dipole moment: 0 -> 18 3.689679e-02 -6.816040e-01 5.054005e-02 6.844704e-01 9.378230e-02 -1.732465e+00 1.284600e-01 1.739751e+00 < Transition dipole moment: 0 -> 19 -9.235972e-03 -4.024535e-02 -3.702047e-02 5.545725e-02 -2.347550e-02 -1.022935e-01 -9.409668e-02 1.409583e-01 < Transition dipole moment: 0 -> 20 -1.356847e-01 -1.753505e-02 -2.227847e-02 1.386151e-01 -3.448761e-01 -4.456967e-02 -5.662623e-02 3.523245e-01 < Transition dipole moment: 0 -> 21 3.680421e-01 9.571038e-02 1.496645e-02 3.805778e-01 9.354700e-01 2.432716e-01 3.804093e-02 9.673325e-01 < Transition dipole moment: 0 -> 22 -1.033063e-02 -6.828752e-03 -8.258479e-03 1.488476e-02 -2.625784e-02 -1.735696e-02 -2.099096e-02 3.783330e-02 < Transition dipole moment: 0 -> 23 -1.293021e-02 3.128558e-03 -2.502873e-03 1.353671e-02 -3.286532e-02 7.952003e-03 -6.361671e-03 3.440689e-02 < Transition dipole moment: 0 -> 24 -4.812391e-03 3.789403e-02 7.291661e-01 7.301659e-01 -1.223188e-02 9.631705e-02 1.853356e+00 1.855897e+00 < Transition dipole moment: 0 -> 25 -1.437811e-03 2.744060e-02 -7.451862e-02 7.942341e-02 -3.654551e-03 6.974706e-02 -1.894075e-01 2.018742e-01 < Transition dipole moment: 0 -> 26 -1.576857e-04 6.799598e-01 -9.085901e-03 6.800205e-01 -4.007973e-04 1.728286e+00 -2.309406e-02 1.728440e+00 < Transition dipole moment: 0 -> 27 -9.397685e-04 5.805648e-02 2.431266e-03 5.811497e-02 -2.388654e-03 1.475649e-01 6.179664e-03 1.477135e-01 < Transition dipole moment: 0 -> 28 -1.206316e-03 -2.447200e-02 3.033109e-02 3.899114e-02 -3.066151e-03 -6.220164e-02 7.709395e-02 9.910562e-02 < Transition dipole moment: 0 -> 29 3.590270e-03 -4.527610e-02 7.207376e-03 4.598654e-02 9.125558e-03 -1.150804e-01 1.831933e-02 1.168861e-01 < Transition dipole moment: 0 -> 30 1.444748e-03 -1.860036e-02 -3.000648e-02 3.533341e-02 3.672185e-03 -4.727742e-02 -7.626889e-02 8.980859e-02 < Transition dipole moment: 0 -> 31 5.081358e-02 -3.931744e-02 1.228996e-02 6.541348e-02 1.291553e-01 -9.993499e-02 3.123796e-02 1.662645e-01 < Transition dipole moment: 0 -> 32 2.581251e-02 -2.140422e-02 1.883855e-02 3.846189e-02 6.560886e-02 -5.440411e-02 4.788284e-02 9.776040e-02 < Transition dipole moment: 0 -> 33 -1.643420e-03 -3.442317e-02 8.594005e-02 9.259237e-02 -4.177157e-03 -8.749498e-02 2.184379e-01 2.353464e-01 < Transition dipole moment: 0 -> 34 4.454077e-03 1.482405e-01 -3.867810e-01 4.142398e-01 1.132114e-02 3.767899e-01 -9.830994e-01 1.052893e+00 < Transition dipole moment: 0 -> 35 -9.453780e-03 -4.005347e-01 -1.371335e-01 4.234654e-01 -2.402912e-02 -1.018058e+00 -3.485585e-01 1.076342e+00 < Transition dipole moment: 0 -> 36 -3.923688e-02 -8.619381e-04 -1.267328e-03 3.926680e-02 -9.973021e-02 -2.190828e-03 -3.221227e-03 9.980627e-02 < Transition dipole moment: 0 -> 37 1.133572e+00 -1.797117e-02 -3.855476e-04 1.133715e+00 2.881254e+00 -4.567818e-02 -9.799644e-04 2.881617e+00 < Transition dipole moment: 0 -> 38 -9.002298e-02 3.505065e-03 1.003845e-02 9.064873e-02 -2.288156e-01 8.908989e-03 2.551521e-02 2.304061e-01 < Transition dipole moment: 0 -> 39 -6.761576e-02 4.330706e-03 1.931907e-03 6.778184e-02 -1.718622e-01 1.100756e-02 4.910418e-03 1.722843e-01 < Transition dipole moment: 0 -> 40 -5.098928e-03 4.562064e-03 1.935097e-03 7.110280e-03 -1.296018e-02 1.159561e-02 4.918527e-03 1.807253e-02 < Transition dipole moment: 0 -> 41 1.999519e-02 -1.515048e-03 -7.302518e-02 7.572833e-02 5.082270e-02 -3.850868e-03 -1.856115e-01 1.924823e-01 < Transition dipole moment: 0 -> 42 6.255358e-02 -8.614780e-02 2.707984e-03 1.064975e-01 1.589954e-01 -2.189659e-01 6.883010e-03 2.706898e-01 < Transition dipole moment: 0 -> 43 1.151317e+00 -1.244338e-02 3.549661e-03 1.151390e+00 2.926357e+00 -3.162792e-02 9.022340e-03 2.926542e+00 < Transition dipole moment: 0 -> 44 1.803465e-02 3.295136e-04 -1.135525e-02 2.131429e-02 4.583951e-02 8.375401e-04 -2.886218e-02 5.417552e-02 < Transition dipole moment: 0 -> 45 -7.105230e-02 -3.195237e-02 -3.060497e-01 3.158097e-01 -1.805970e-01 -8.121484e-02 -7.779009e-01 8.027085e-01 < Transition dipole moment: 0 -> 46 -2.887356e-01 -2.793634e-01 3.254629e-02 4.030774e-01 -7.338928e-01 -7.100710e-01 8.272444e-02 1.024521e+00 < Transition dipole moment: 0 -> 47 -8.009493e-01 9.626238e-02 1.159468e-02 8.067965e-01 -2.035810e+00 2.446746e-01 2.947073e-02 2.050673e+00 < Transition dipole moment: 0 -> 48 -5.751664e-04 -6.386832e-03 -1.088079e-02 1.262988e-02 -1.461927e-03 -1.623371e-02 -2.765620e-02 3.210197e-02 < Transition dipole moment: 0 -> 49 -2.760976e-03 5.706382e-03 -4.732383e-03 7.910830e-03 -7.017702e-03 1.450418e-02 -1.202852e-02 2.010733e-02 > Transition dipole moment: 0 -> 1 -1.516345e-03 2.561578e-05 -1.561974e-06 1.516562e-03 -3.854166e-03 6.510883e-05 -3.970143e-06 3.854718e-03 > Transition dipole moment: 0 -> 2 -3.270371e-02 5.078179e-04 -2.593650e-04 3.270868e-02 -8.312456e-02 1.290745e-03 -6.592401e-04 8.313719e-02 > Transition dipole moment: 0 -> 3 -1.011474e-02 -8.807311e-05 -3.970282e-03 1.086641e-02 -2.570912e-02 -2.238595e-04 -1.009145e-02 2.761967e-02 > Transition dipole moment: 0 -> 4 -1.109670e+00 1.934621e-02 -4.672627e-03 1.109849e+00 -2.820501e+00 4.917317e-02 -1.187663e-02 2.820955e+00 > Transition dipole moment: 0 -> 5 4.464995e-02 -8.420952e-02 -1.326693e-01 1.633585e-01 1.134889e-01 -2.140393e-01 -3.372117e-01 4.152160e-01 > Transition dipole moment: 0 -> 6 4.000552e-02 -1.373194e-01 7.474421e-02 1.613808e-01 1.016839e-01 -3.490313e-01 1.899809e-01 4.101892e-01 > Transition dipole moment: 0 -> 7 -2.598551e-02 5.477377e-04 -1.328475e-03 2.602521e-02 -6.604860e-02 1.392211e-03 -3.376646e-03 6.614950e-02 > Transition dipole moment: 0 -> 8 -1.017416e-01 9.339245e-04 8.180047e-04 1.017492e-01 -2.586014e-01 2.373800e-03 2.079161e-03 2.586206e-01 > Transition dipole moment: 0 -> 9 3.773859e-02 1.142814e-04 -9.694941e-04 3.775122e-02 9.592196e-02 2.904744e-04 -2.464209e-03 9.595405e-02 > Transition dipole moment: 0 -> 10 1.144274e-03 -2.063585e-03 -1.003861e-02 1.031220e-02 2.908456e-03 -5.245111e-03 -2.551561e-02 2.621100e-02 > Transition dipole moment: 0 -> 11 4.706901e-03 -7.234251e-03 3.002663e-03 9.138123e-03 1.196375e-02 -1.838764e-02 7.632009e-03 2.322680e-02 > Transition dipole moment: 0 -> 12 -1.870551e-03 -2.467548e-03 -4.430993e-02 4.441799e-02 -4.754467e-03 -6.271883e-03 -1.126246e-01 1.128993e-01 > Transition dipole moment: 0 -> 13 1.312237e-01 6.620423e-01 -2.687734e-02 6.754570e-01 3.335376e-01 1.682744e+00 -6.831541e-02 1.716841e+00 > Transition dipole moment: 0 -> 14 3.248771e-03 6.050028e-02 -6.375925e-03 6.092200e-02 8.257554e-03 1.537764e-01 -1.620599e-02 1.548483e-01 > Transition dipole moment: 0 -> 15 -5.740994e-03 1.309969e-01 -2.788555e-03 1.311523e-01 -1.459216e-02 3.329611e-01 -7.087802e-03 3.333560e-01 > Transition dipole moment: 0 -> 16 2.062341e-02 -9.012901e-03 2.191899e-02 3.141655e-02 5.241948e-02 -2.290851e-02 5.571253e-02 7.985291e-02 > Transition dipole moment: 0 -> 17 -2.972016e-02 9.071011e-03 3.030494e-02 4.340461e-02 -7.554112e-02 2.305621e-02 7.702750e-02 1.103235e-01 > Transition dipole moment: 0 -> 18 1.078763e-02 -4.315064e-03 7.517515e-03 1.383856e-02 2.741943e-02 -1.096780e-02 1.910762e-02 3.517413e-02 > Transition dipole moment: 0 -> 19 1.268207e-02 -7.836218e-03 2.906497e-02 3.266518e-02 3.223461e-02 -1.991768e-02 7.387581e-02 8.302662e-02 > Transition dipole moment: 0 -> 20 -1.284218e-01 2.520648e-01 -1.015160e-01 3.005567e-01 -3.264157e-01 6.406850e-01 -2.580279e-01 7.639390e-01 > Transition dipole moment: 0 -> 21 -7.599189e-02 1.032099e-01 2.507037e-01 2.815660e-01 -1.931522e-01 2.623334e-01 6.372254e-01 7.156695e-01 > Transition dipole moment: 0 -> 22 4.354772e-01 -1.056221e-01 -8.340018e-03 4.481808e-01 1.106873e+00 -2.684646e-01 -2.119822e-02 1.139162e+00 > Transition dipole moment: 0 -> 23 2.687212e-03 -3.134574e-03 1.221773e-01 1.222470e-01 6.830212e-03 -7.967293e-03 3.105438e-01 3.107211e-01 > Transition dipole moment: 0 -> 24 -2.135619e-02 3.870630e-03 8.646386e-02 8.914632e-02 -5.428202e-02 9.838161e-03 2.197692e-01 2.265874e-01 > Transition dipole moment: 0 -> 25 1.284666e-02 -8.868536e-02 -4.876134e-03 8.974356e-02 3.265296e-02 -2.254157e-01 -1.239390e-02 2.281054e-01 > Transition dipole moment: 0 -> 26 2.938026e-01 -1.219901e-01 -9.763409e-03 3.182717e-01 7.467720e-01 -3.100681e-01 -2.481611e-02 8.089663e-01 > Transition dipole moment: 0 -> 27 6.682863e-02 1.927172e-02 1.929838e-03 6.957865e-02 1.698615e-01 4.898384e-02 4.905161e-03 1.768513e-01 > Transition dipole moment: 0 -> 28 4.128762e-03 -3.222535e-03 -8.170408e-02 8.187178e-02 1.049427e-02 -8.190868e-03 -2.076711e-01 2.080973e-01 > Transition dipole moment: 0 -> 29 3.143473e-01 -1.235132e-02 4.796542e-03 3.146265e-01 7.989914e-01 -3.139394e-02 1.219160e-02 7.997008e-01 > Transition dipole moment: 0 -> 30 3.379568e-02 -3.965715e-03 -5.036469e-03 3.439827e-02 8.590008e-02 -1.007984e-02 -1.280143e-02 8.743171e-02 > Transition dipole moment: 0 -> 31 3.187409e-02 -2.595769e-03 6.260461e-03 3.258664e-02 8.101588e-02 -6.597789e-03 1.591251e-02 8.282700e-02 > Transition dipole moment: 0 -> 32 -6.048621e-03 9.988840e-05 8.112342e-02 8.134867e-02 -1.537406e-02 2.538910e-04 2.061952e-01 2.067677e-01 > Transition dipole moment: 0 -> 33 6.717345e-02 -6.980622e-02 -6.122737e-04 9.687908e-02 1.707379e-01 -1.774298e-01 -1.556245e-03 2.462421e-01 > Transition dipole moment: 0 -> 34 -4.966549e-04 5.216010e-03 -1.224527e-01 1.225648e-01 -1.262371e-03 1.325778e-02 -3.112438e-01 3.115286e-01 > Transition dipole moment: 0 -> 35 1.898408e-02 3.779801e-02 2.258029e-02 4.794741e-02 4.825272e-02 9.607297e-02 5.739338e-02 1.218702e-01 > Transition dipole moment: 0 -> 36 -6.950448e-02 -2.875963e-02 4.432714e-03 7.535010e-02 -1.766628e-01 -7.309971e-02 1.126684e-02 1.915209e-01 > Transition dipole moment: 0 -> 37 1.877340e-02 6.919232e-03 1.496454e-02 2.498508e-02 4.771725e-02 1.758694e-02 3.803608e-02 6.350574e-02 > Transition dipole moment: 0 -> 38 -7.159708e-03 3.220357e-03 4.377714e-03 8.988687e-03 -1.819817e-02 8.185332e-03 1.112704e-02 2.284697e-02 > Transition dipole moment: 0 -> 39 -3.143741e-02 1.851958e-02 -1.619869e-04 3.648715e-02 -7.990594e-02 4.707209e-02 -4.117298e-04 9.274109e-02 > Transition dipole moment: 0 -> 40 -6.745120e-01 -5.100008e-02 7.222228e-03 6.764758e-01 -1.714439e+00 -1.296293e-01 1.835708e-02 1.719430e+00 > Transition dipole moment: 0 -> 41 1.787155e-02 -1.296198e-03 -2.067931e-01 2.075680e-01 4.542496e-02 -3.294608e-03 -5.256158e-01 5.275853e-01 > Transition dipole moment: 0 -> 42 -2.425456e-01 3.052590e-01 -6.635811e-04 3.898870e-01 -6.164894e-01 7.758911e-01 -1.686655e-03 9.909940e-01 > Transition dipole moment: 0 -> 43 3.937769e-01 -1.842095e-02 -5.339992e-03 3.942436e-01 1.000881e+00 -4.682141e-02 -1.357291e-02 1.002068e+00 > Transition dipole moment: 0 -> 44 -3.780210e-03 2.719929e-02 1.486907e-01 1.512052e-01 -9.608338e-03 6.913372e-02 3.779342e-01 3.843255e-01 > Transition dipole moment: 0 -> 45 -9.289138e-03 1.482184e-01 -3.760724e-02 1.531969e-01 -2.361064e-02 3.767336e-01 -9.558808e-02 3.893876e-01 > Transition dipole moment: 0 -> 46 1.390974e-02 1.521983e-02 5.044109e-01 5.048322e-01 3.535503e-02 3.868495e-02 1.282085e+00 1.283156e+00 > Transition dipole moment: 0 -> 47 -4.298237e-01 -3.875542e-02 2.821435e-03 4.315766e-01 -1.092503e+00 -9.850647e-02 7.171374e-03 1.096959e+00 > Transition dipole moment: 0 -> 48 1.123726e-02 -7.778914e-04 -1.481722e-01 1.485998e-01 2.856226e-02 -1.977203e-03 -3.766163e-01 3.777030e-01 > Transition dipole moment: 0 -> 49 -1.226796e-01 2.085502e-01 -2.348879e-03 2.419690e-01 -3.118206e-01 5.300818e-01 -5.970255e-03 6.150240e-01 MPI processes: 1 MKL_NUM_THREADS:2 OMP_NUM_THREADS:2 command: ../src/molds < c2h6_pm3pddg_directCIS_singlet.in > temp.dat command: diff c2h6_pm3pddg_directCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < Energy of MO: 0 occ -1.296600e+00 -3.528257e+01 < Energy of MO: 1 occ -8.489860e-01 -2.310227e+01 < Energy of MO: 2 occ -5.677530e-01 -1.544947e+01 < Energy of MO: 3 occ -5.624206e-01 -1.530436e+01 < Energy of MO: 4 occ -4.997217e-01 -1.359823e+01 < Energy of MO: 5 occ -4.381053e-01 -1.192155e+01 < Energy of MO: 6 occ -4.317509e-01 -1.174863e+01 < Energy of MO: 7 unocc 1.407288e-01 3.829457e+00 < Energy of MO: 8 unocc 1.509286e-01 4.107010e+00 < Energy of MO: 9 unocc 1.615462e-01 4.395930e+00 < Energy of MO: 10 unocc 1.659177e-01 4.514887e+00 < Energy of MO: 11 unocc 1.792993e-01 4.879021e+00 < Energy of MO: 12 unocc 1.903692e-01 5.180251e+00 < Energy of MO: 13 unocc 1.963613e-01 5.343305e+00 > Energy of MO: 0 occ -3.527103e+00 -9.597812e+01 > Energy of MO: 1 occ -3.076154e+00 -8.370707e+01 > Energy of MO: 2 occ -2.776409e+00 -7.555053e+01 > Energy of MO: 3 occ -2.774546e+00 -7.549984e+01 > Energy of MO: 4 occ -2.680313e+00 -7.293562e+01 > Energy of MO: 5 occ -2.615095e+00 -7.116092e+01 > Energy of MO: 6 occ -2.554424e+00 -6.950998e+01 > Energy of MO: 7 unocc -2.491072e+00 -6.778606e+01 > Energy of MO: 8 unocc -2.457266e+00 -6.686614e+01 > Energy of MO: 9 unocc -2.455335e+00 -6.681359e+01 > Energy of MO: 10 unocc -2.403986e+00 -6.541630e+01 > Energy of MO: 11 unocc -2.054494e+00 -5.590606e+01 > Energy of MO: 12 unocc -1.985911e+00 -5.403982e+01 > Energy of MO: 13 unocc -1.966925e+00 -5.352318e+01 < Electronic energy(SCF): -1.229907e+01 -3.346774e+02 > Electronic energy(SCF): 3.868416e+00 1.052658e+02 < Total Dipole moment(SCF): -1.966020e-02 -3.375670e-02 -1.470642e-02 4.174107e-02 -4.997125e-02 -8.580099e-02 -3.738000e-02 1.060952e-01 > Total Dipole moment(SCF): 6.742153e+00 -1.677261e-01 -1.797682e-02 6.744263e+00 1.713685e+01 -4.263173e-01 -4.569252e-02 1.714221e+01 < Electronic Dipole moment(SCF): 8.026715e-03 -2.242112e-02 -5.620179e-04 2.382122e-02 2.040188e-02 -5.698881e-02 -1.428507e-03 6.054751e-02 > Electronic Dipole moment(SCF): 6.769840e+00 -1.563905e-01 -3.832416e-03 6.771647e+00 1.720722e+01 -3.975051e-01 -9.741032e-03 1.721181e+01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.698901e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.685691e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.257965e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.741209e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.820160e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.838387e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.849500e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.338696e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -7.585795e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.545737e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Excitation energies: 1 2.785983e-01 7.581107e+00 -6.392040e-01 (6 -> 9) < Excitation energies: 2 2.791917e-01 7.597252e+00 9.099852e-01 (6 -> 7) < Excitation energies: 3 2.837531e-01 7.721375e+00 9.016325e-01 (5 -> 7) < Excitation energies: 4 2.901090e-01 7.894332e+00 8.681948e-01 (6 -> 8) < Excitation energies: 5 2.945450e-01 8.015041e+00 8.255906e-01 (5 -> 8) < Excitation energies: 6 3.063580e-01 8.336493e+00 5.971350e-01 (5 -> 13) < Excitation energies: 7 3.213008e-01 8.743109e+00 9.389993e-01 (4 -> 7) < Excitation energies: 8 3.312464e-01 9.013745e+00 7.350071e-01 (6 -> 10) < Excitation energies: 9 3.371295e-01 9.173834e+00 7.239406e-01 (6 -> 11) < Excitation energies: 10 3.403786e-01 9.262247e+00 8.912045e-01 (5 -> 11) < Excitation energies: 11 3.507145e-01 9.543505e+00 6.572894e-01 (5 -> 10) < Excitation energies: 12 3.544757e-01 9.645853e+00 -6.196280e-01 (5 -> 9) < Excitation energies: 13 3.573234e-01 9.723342e+00 7.046009e-01 (5 -> 12) < Excitation energies: 14 3.660205e-01 9.960004e+00 6.201068e-01 (6 -> 12) < Excitation energies: 15 3.672502e-01 9.993465e+00 6.640480e-01 (6 -> 13) < Excitation energies: 16 3.991692e-01 1.086203e+01 9.031849e-01 (4 -> 8) < Excitation energies: 17 4.017391e-01 1.093196e+01 9.524909e-01 (4 -> 9) < Excitation energies: 18 4.075165e-01 1.108918e+01 9.358027e-01 (4 -> 10) < Excitation energies: 19 4.145989e-01 1.128190e+01 9.606592e-01 (4 -> 12) < Excitation energies: 20 4.178513e-01 1.137040e+01 8.648788e-01 (4 -> 13) < Excitation energies: 21 4.189907e-01 1.140141e+01 8.251320e-01 (4 -> 11) < Excitation energies: 22 4.282025e-01 1.165208e+01 8.721775e-01 (3 -> 7) < Excitation energies: 23 4.341316e-01 1.181342e+01 8.509658e-01 (2 -> 7) < Excitation energies: 24 4.744134e-01 1.290955e+01 8.918959e-01 (3 -> 8) < Excitation energies: 25 4.770106e-01 1.298022e+01 8.698934e-01 (3 -> 9) < Excitation energies: 26 4.806770e-01 1.307999e+01 8.767263e-01 (2 -> 8) < Excitation energies: 27 4.827473e-01 1.313633e+01 8.723530e-01 (3 -> 10) < Excitation energies: 28 4.852658e-01 1.320486e+01 8.755564e-01 (2 -> 9) < Excitation energies: 29 4.895421e-01 1.332122e+01 8.844825e-01 (2 -> 10) < Excitation energies: 30 4.944626e-01 1.345512e+01 -8.751312e-01 (3 -> 11) < Excitation energies: 31 4.970338e-01 1.352509e+01 7.248230e-01 (3 -> 12) < Excitation energies: 32 4.978551e-01 1.354744e+01 8.231318e-01 (2 -> 11) < Excitation energies: 33 5.073180e-01 1.380494e+01 -7.408111e-01 (2 -> 12) < Excitation energies: 34 5.152458e-01 1.402066e+01 7.104975e-01 (3 -> 13) < Excitation energies: 35 5.155313e-01 1.402843e+01 -7.855257e-01 (2 -> 13) < Excitation energies: 36 7.254056e-01 1.973945e+01 9.894173e-01 (1 -> 7) < Excitation energies: 37 7.454625e-01 2.028523e+01 9.789470e-01 (1 -> 8) < Excitation energies: 38 7.498497e-01 2.040461e+01 9.842714e-01 (1 -> 9) < Excitation energies: 39 7.531103e-01 2.049334e+01 9.708645e-01 (1 -> 10) < Excitation energies: 40 7.742337e-01 2.106814e+01 9.736832e-01 (1 -> 11) < Excitation energies: 41 7.770400e-01 2.114450e+01 9.848229e-01 (1 -> 12) < Excitation energies: 42 7.811235e-01 2.125562e+01 9.831512e-01 (1 -> 13) < Excitation energies: 43 1.131953e+00 3.080225e+01 9.019050e-01 (0 -> 7) < Excitation energies: 44 1.188856e+00 3.235067e+01 9.883694e-01 (0 -> 8) < Excitation energies: 45 1.193239e+00 3.246995e+01 9.914916e-01 (0 -> 9) < Excitation energies: 46 1.196986e+00 3.257190e+01 9.813250e-01 (0 -> 10) < Excitation energies: 47 1.206733e+00 3.283714e+01 9.125373e-01 (0 -> 11) < Excitation energies: 48 1.218160e+00 3.314809e+01 9.936656e-01 (0 -> 12) < Excitation energies: 49 1.223485e+00 3.329300e+01 9.936152e-01 (0 -> 13) > Excitation energies: 1 -5.248991e-02 -1.428335e+00 1.336071e-03 (6 -> 7) > Excitation energies: 2 -3.473704e-02 -9.452505e-01 2.885118e-02 (6 -> 7) > Excitation energies: 3 -1.892448e-02 -5.149654e-01 2.741424e-02 (6 -> 8) > Excitation energies: 4 2.728481e-02 7.424635e-01 9.774370e-01 (6 -> 7) > Excitation energies: 5 5.885606e-02 1.601568e+00 9.299824e-01 (6 -> 8) > Excitation energies: 6 5.996373e-02 1.631709e+00 9.302553e-01 (6 -> 9) > Excitation energies: 7 9.494231e-02 2.583532e+00 1.972839e-02 (6 -> 7) > Excitation energies: 8 9.766076e-02 2.657506e+00 7.639055e-02 (6 -> 7) > Excitation energies: 9 1.591455e-01 4.330605e+00 8.533950e-02 (6 -> 11) > Excitation energies: 10 2.087677e-01 5.680905e+00 4.637329e-02 (6 -> 8) > Excitation energies: 11 2.103196e-01 5.723133e+00 4.830732e-02 (6 -> 9) > Excitation energies: 12 2.126192e-01 5.785709e+00 1.793362e-01 (6 -> 10) > Excitation energies: 13 2.671299e-01 7.269032e+00 9.301927e-01 (5 -> 11) > Excitation energies: 14 2.803476e-01 7.628708e+00 7.751031e-02 (5 -> 11) > Excitation energies: 15 2.833654e-01 7.710828e+00 1.582211e-01 (5 -> 11) > Excitation energies: 16 3.159170e-01 8.596607e+00 7.437450e-02 (5 -> 12) > Excitation energies: 17 3.177919e-01 8.647627e+00 9.796833e-02 (5 -> 12) > Excitation energies: 18 3.178518e-01 8.649258e+00 3.050795e-02 (5 -> 12) > Excitation energies: 19 3.197285e-01 8.700324e+00 1.093276e-01 (5 -> 12) > Excitation energies: 20 3.217470e-01 8.755252e+00 6.370417e-01 (5 -> 13) > Excitation energies: 21 3.223506e-01 8.771676e+00 8.624014e-01 (5 -> 12) > Excitation energies: 22 3.480887e-01 9.472053e+00 4.854054e-01 (6 -> 11) > Excitation energies: 23 3.686753e-01 1.003225e+01 8.100569e-01 (6 -> 12) > Excitation energies: 24 3.692456e-01 1.004777e+01 4.370416e-01 (6 -> 12) > Excitation energies: 25 3.869782e-01 1.053030e+01 8.894984e-01 (6 -> 13) > Excitation energies: 26 4.213430e-01 1.146542e+01 6.034186e-01 (6 -> 11) > Excitation energies: 27 5.119698e-01 1.393152e+01 2.776733e-01 (4 -> 11) > Excitation energies: 28 5.551706e-01 1.510708e+01 1.434633e-01 (4 -> 10) > Excitation energies: 29 5.779666e-01 1.572740e+01 9.248022e-01 (4 -> 11) > Excitation energies: 30 5.856265e-01 1.593584e+01 8.803702e-02 (4 -> 11) > Excitation energies: 31 5.865269e-01 1.596034e+01 8.420800e-02 (4 -> 11) > Excitation energies: 32 6.190257e-01 1.684468e+01 9.268086e-01 (4 -> 12) > Excitation energies: 33 6.357439e-01 1.729961e+01 9.297049e-01 (4 -> 13) > Excitation energies: 34 7.133370e-01 1.941104e+01 7.513181e-01 (3 -> 11) > Excitation energies: 35 7.186878e-01 1.955665e+01 7.501753e-01 (2 -> 11) > Excitation energies: 36 7.836080e-01 2.132323e+01 8.048205e-01 (3 -> 12) > Excitation energies: 37 7.871938e-01 2.142081e+01 8.037911e-01 (2 -> 12) > Excitation energies: 38 8.006449e-01 2.178683e+01 7.450684e-01 (3 -> 13) > Excitation energies: 39 8.062894e-01 2.194043e+01 7.437469e-01 (2 -> 13) > Excitation energies: 40 9.002176e-01 2.449636e+01 9.454886e-01 (1 -> 11) > Excitation energies: 41 9.343482e-01 2.542511e+01 9.474750e-01 (1 -> 12) > Excitation energies: 42 9.519354e-01 2.590369e+01 9.351550e-01 (1 -> 13) > Excitation energies: 43 1.009389e+00 2.746708e+01 9.745559e-01 (0 -> 7) > Excitation energies: 44 1.053317e+00 2.866243e+01 9.927655e-01 (0 -> 8) > Excitation energies: 45 1.055005e+00 2.870839e+01 9.949754e-01 (0 -> 9) > Excitation energies: 46 1.078577e+00 2.934981e+01 9.838036e-01 (0 -> 10) > Excitation energies: 47 1.425689e+00 3.879529e+01 9.858901e-01 (0 -> 11) > Excitation energies: 48 1.483453e+00 4.036713e+01 9.792052e-01 (0 -> 12) > Excitation energies: 49 1.501613e+00 4.086130e+01 9.780881e-01 (0 -> 13) < Total dipole moment: 0 -1.966020e-02 -3.375670e-02 -1.470642e-02 4.174107e-02 -4.997125e-02 -8.580099e-02 -3.738000e-02 1.060952e-01 < Total dipole moment: 1 -1.964944e-02 -2.163966e-02 3.906828e-03 2.948963e-02 -4.994390e-02 -5.500253e-02 9.930168e-03 7.495519e-02 < Total dipole moment: 2 -7.462658e-03 -3.608447e-02 -1.061815e-02 3.834743e-02 -1.896819e-02 -9.171760e-02 -2.698865e-02 9.746947e-02 < Total dipole moment: 3 -6.840871e-02 -3.949874e-02 -2.067121e-02 8.165293e-02 -1.738776e-01 -1.003958e-01 -5.254098e-02 2.075411e-01 < Total dipole moment: 4 4.241456e-02 -6.024512e-02 -3.958871e-02 8.364052e-02 1.078071e-01 -1.531279e-01 -1.006245e-01 2.125930e-01 < Total dipole moment: 5 -2.887765e-03 -5.850675e-02 -4.285083e-02 7.257805e-02 -7.339969e-03 -1.487094e-01 -1.089160e-01 1.844750e-01 < Total dipole moment: 6 4.711983e-03 -2.535290e-02 -1.312276e-02 2.893405e-02 1.197667e-02 -6.444065e-02 -3.335474e-02 7.354303e-02 < Total dipole moment: 7 -6.505763e-02 -5.246144e-02 -2.666945e-02 8.772660e-02 -1.653600e-01 -1.333437e-01 -6.778699e-02 2.229788e-01 < Total dipole moment: 8 2.797304e-02 -9.109355e-03 -4.576268e-03 2.977270e-02 7.110039e-02 -2.315368e-02 -1.163172e-02 7.567467e-02 < Total dipole moment: 9 -1.554293e-02 -3.282424e-02 6.253942e-03 3.685275e-02 -3.950619e-02 -8.343090e-02 1.589594e-02 9.367035e-02 < Total dipole moment: 10 -3.109083e-02 -3.289023e-02 -1.596505e-02 4.799261e-02 -7.902503e-02 -8.359865e-02 -4.057913e-02 1.219851e-01 < Total dipole moment: 11 -1.979162e-02 -1.389135e-02 2.835094e-03 2.434574e-02 -5.030528e-02 -3.530829e-02 7.206091e-03 6.188072e-02 < Total dipole moment: 12 -1.771785e-02 -2.063870e-02 7.409639e-03 2.819186e-02 -4.503429e-02 -5.245835e-02 1.883343e-02 7.165657e-02 < Total dipole moment: 13 2.140860e-02 -1.054080e-02 1.852157e-03 2.393464e-02 5.441523e-02 -2.679205e-02 4.707715e-03 6.083580e-02 < Total dipole moment: 14 2.364621e-02 -1.966293e-02 -8.899326e-03 3.201518e-02 6.010268e-02 -4.997819e-02 -2.261983e-02 8.137450e-02 < Total dipole moment: 15 2.885033e-02 -1.750448e-02 -4.352191e-03 3.402484e-02 7.333023e-02 -4.449196e-02 -1.106217e-02 8.648253e-02 < Total dipole moment: 16 1.350222e-03 -7.604442e-02 -5.743914e-02 9.530913e-02 3.431924e-03 -1.932857e-01 -1.459958e-01 2.422517e-01 < Total dipole moment: 17 -9.302536e-02 -5.489998e-02 1.631315e-02 1.092421e-01 -2.364469e-01 -1.395419e-01 4.146389e-02 2.776659e-01 < Total dipole moment: 18 6.383669e-03 -8.406630e-03 -3.005314e-02 3.185301e-02 1.622567e-02 -2.136753e-02 -7.638748e-02 8.096228e-02 < Total dipole moment: 19 3.453601e-02 -2.587153e-02 -8.554471e-03 4.399149e-02 8.778179e-02 -6.575888e-02 -2.174330e-02 1.118152e-01 < Total dipole moment: 20 -3.440002e-02 -3.004824e-02 -1.713832e-02 4.878504e-02 -8.743614e-02 -7.637503e-02 -4.356127e-02 1.239992e-01 < Total dipole moment: 21 -2.884438e-02 -4.030845e-02 -1.704255e-02 5.241391e-02 -7.331511e-02 -1.024539e-01 -4.331784e-02 1.332229e-01 < Total dipole moment: 22 -9.901253e-02 -5.771496e-02 -1.465834e-02 1.155395e-01 -2.516648e-01 -1.466968e-01 -3.725778e-02 2.936721e-01 < Total dipole moment: 23 -5.253764e-02 -2.942128e-02 -2.793829e-02 6.638045e-02 -1.335374e-01 -7.478145e-02 -7.101208e-02 1.687223e-01 < Total dipole moment: 24 -3.382147e-02 -8.247858e-02 -4.704861e-02 1.007977e-01 -8.596563e-02 -2.096397e-01 -1.195857e-01 2.562023e-01 < Total dipole moment: 25 -1.038363e-01 -5.080361e-02 2.070339e-02 1.174377e-01 -2.639256e-01 -1.291299e-01 5.262277e-02 2.984970e-01 < Total dipole moment: 26 -1.908045e-03 -5.888262e-02 -5.767639e-02 8.244616e-02 -4.849768e-03 -1.496647e-01 -1.465988e-01 2.095573e-01 < Total dipole moment: 27 -3.656435e-02 -1.681848e-02 -1.544499e-02 4.310870e-02 -9.293732e-02 -4.274831e-02 -3.925725e-02 1.095714e-01 < Total dipole moment: 28 -7.678532e-02 -3.162944e-02 9.273089e-03 8.356074e-02 -1.951688e-01 -8.039404e-02 2.356985e-02 2.123903e-01 < Total dipole moment: 29 -5.277660e-03 6.606571e-03 -2.612222e-02 2.745670e-02 -1.341448e-02 1.679223e-02 -6.639606e-02 6.978800e-02 < Total dipole moment: 30 -7.140569e-02 -5.255836e-02 -9.058301e-03 8.912467e-02 -1.814952e-01 -1.335901e-01 -2.302391e-02 2.265324e-01 < Total dipole moment: 31 -1.563851e-02 -2.690677e-02 -7.043684e-03 3.190848e-02 -3.974913e-02 -6.839021e-02 -1.790326e-02 8.110327e-02 < Total dipole moment: 32 -2.337427e-02 -2.744284e-02 -2.183069e-02 4.214315e-02 -5.941148e-02 -6.975275e-02 -5.548810e-02 1.071172e-01 < Total dipole moment: 33 -8.720850e-03 -1.579772e-02 -7.507950e-03 1.954458e-02 -2.216619e-02 -4.015381e-02 -1.908331e-02 4.967737e-02 < Total dipole moment: 34 -2.967683e-02 -2.219830e-02 -8.566884e-03 3.803775e-02 -7.543099e-02 -5.642245e-02 -2.177485e-02 9.668233e-02 < Total dipole moment: 35 -2.124371e-02 -1.306025e-02 -1.389533e-02 2.854725e-02 -5.399613e-02 -3.319584e-02 -3.531841e-02 7.255988e-02 < Total dipole moment: 36 -3.994313e-02 -5.033232e-02 -2.314765e-02 6.829795e-02 -1.015253e-01 -1.279320e-01 -5.883546e-02 1.735961e-01 < Total dipole moment: 37 3.100241e-02 -8.322177e-02 -6.259910e-02 1.086539e-01 7.880027e-02 -2.115287e-01 -1.591111e-01 2.761706e-01 < Total dipole moment: 38 -6.989257e-02 -5.171105e-02 2.319516e-02 8.998344e-02 -1.776492e-01 -1.314364e-01 5.895623e-02 2.287151e-01 < Total dipole moment: 39 4.003464e-02 -1.432479e-03 -2.606968e-02 4.779595e-02 1.017579e-01 -3.640999e-03 -6.626254e-02 1.214852e-01 < Total dipole moment: 40 3.942823e-03 -4.056181e-02 -1.360260e-02 4.296320e-02 1.002166e-02 -1.030978e-01 -3.457436e-02 1.092016e-01 < Total dipole moment: 41 6.912005e-02 -2.022023e-02 -3.060499e-03 7.208194e-02 1.756857e-01 -5.139472e-02 -7.779014e-03 1.832141e-01 < Total dipole moment: 42 -4.520003e-03 -2.317184e-02 -1.092435e-02 2.601357e-02 -1.148870e-02 -5.889695e-02 -2.776692e-02 6.611991e-02 < Total dipole moment: 43 -8.604652e-02 -7.431432e-02 -3.352721e-02 1.185356e-01 -2.187085e-01 -1.888882e-01 -8.521768e-02 3.012876e-01 < Total dipole moment: 44 -2.023383e-02 -1.101656e-01 -7.574035e-02 1.352127e-01 -5.142927e-02 -2.800132e-01 -1.925128e-01 3.436765e-01 < Total dipole moment: 45 -1.243707e-01 -7.828676e-02 1.162018e-02 1.474175e-01 -3.161189e-01 -1.989851e-01 2.953555e-02 3.746980e-01 < Total dipole moment: 46 -1.217313e-02 -2.705859e-02 -3.887167e-02 4.890152e-02 -3.094102e-02 -6.877608e-02 -9.880195e-02 1.242953e-01 < Total dipole moment: 47 -5.600944e-02 -6.905492e-02 -2.697082e-02 9.291429e-02 -1.423618e-01 -1.755201e-01 -6.855301e-02 2.361646e-01 < Total dipole moment: 48 1.819695e-02 -4.593533e-02 -1.533264e-02 5.173271e-02 4.625205e-02 -1.167560e-01 -3.897168e-02 1.314915e-01 < Total dipole moment: 49 -5.767088e-02 -4.937116e-02 -2.274228e-02 7.925057e-02 -1.465848e-01 -1.254890e-01 -5.780512e-02 2.014349e-01 > Total dipole moment: 0 6.742153e+00 -1.677261e-01 -1.797682e-02 6.744263e+00 1.713685e+01 -4.263173e-01 -4.569252e-02 1.714221e+01 > Total dipole moment: 1 6.742155e+00 -1.677261e-01 -1.797681e-02 6.744265e+00 1.713685e+01 -4.263173e-01 -4.569250e-02 1.714221e+01 > Total dipole moment: 2 6.743089e+00 -1.677374e-01 -1.797310e-02 6.745199e+00 1.713923e+01 -4.263460e-01 -4.568307e-02 1.714459e+01 > Total dipole moment: 3 6.743121e+00 -1.677515e-01 -1.798200e-02 6.745231e+00 1.713931e+01 -4.263820e-01 -4.570570e-02 1.714467e+01 > Total dipole moment: 4 7.813464e+00 -1.806365e-01 -1.369133e-02 7.815563e+00 1.985985e+01 -4.591323e-01 -3.479991e-02 1.986518e+01 > Total dipole moment: 5 7.878087e+00 -1.997394e-01 -2.467297e-02 7.880658e+00 2.002410e+01 -5.076870e-01 -6.271244e-02 2.003064e+01 > Total dipole moment: 6 7.872736e+00 -2.005054e-01 -2.069561e-02 7.875316e+00 2.001050e+01 -5.096339e-01 -5.260300e-02 2.001706e+01 > Total dipole moment: 7 6.742619e+00 -1.677529e-01 -1.797716e-02 6.744729e+00 1.713803e+01 -4.263854e-01 -4.569339e-02 1.714340e+01 > Total dipole moment: 8 6.748704e+00 -1.681284e-01 -1.797314e-02 6.750822e+00 1.715350e+01 -4.273397e-01 -4.568318e-02 1.715888e+01 > Total dipole moment: 9 6.738326e+00 -1.705852e-01 -1.818040e-02 6.740509e+00 1.712712e+01 -4.335843e-01 -4.620998e-02 1.713267e+01 > Total dipole moment: 10 6.744820e+00 -1.678209e-01 -1.799841e-02 6.746931e+00 1.714362e+01 -4.265584e-01 -4.574741e-02 1.714899e+01 > Total dipole moment: 11 6.745172e+00 -1.678252e-01 -1.798228e-02 6.747283e+00 1.714452e+01 -4.265693e-01 -4.570641e-02 1.714989e+01 > Total dipole moment: 12 6.709270e+00 -1.754275e-01 -1.950697e-02 6.711591e+00 1.705327e+01 -4.458924e-01 -4.958178e-02 1.705917e+01 > Total dipole moment: 13 6.629273e+00 -5.284650e-01 -3.910161e-02 6.650418e+00 1.684993e+01 -1.343224e+00 -9.938640e-02 1.690368e+01 > Total dipole moment: 14 6.741445e+00 -1.700769e-01 -1.812287e-02 6.743614e+00 1.713505e+01 -4.322924e-01 -4.606374e-02 1.714056e+01 > Total dipole moment: 15 6.740696e+00 -1.759250e-01 -1.855731e-02 6.743017e+00 1.713314e+01 -4.471570e-01 -4.716797e-02 1.713904e+01 > Total dipole moment: 16 6.744815e+00 -1.704291e-01 -1.796338e-02 6.746992e+00 1.714361e+01 -4.331875e-01 -4.565837e-02 1.714915e+01 > Total dipole moment: 17 6.745628e+00 -1.721399e-01 -1.795293e-02 6.747848e+00 1.714568e+01 -4.375361e-01 -4.563180e-02 1.715132e+01 > Total dipole moment: 18 6.743589e+00 -1.679385e-01 -1.797752e-02 6.745704e+00 1.714050e+01 -4.268572e-01 -4.569430e-02 1.714587e+01 > Total dipole moment: 19 6.746096e+00 -1.737718e-01 -1.794226e-02 6.748357e+00 1.714687e+01 -4.416839e-01 -4.560470e-02 1.715262e+01 > Total dipole moment: 20 6.584145e+00 5.371538e-02 -2.333991e-02 6.584405e+00 1.673523e+01 1.365309e-01 -5.932415e-02 1.673589e+01 > Total dipole moment: 21 6.860732e+00 -5.434735e-01 -1.686349e-02 6.882244e+00 1.743824e+01 -1.381372e+00 -4.286272e-02 1.749292e+01 > Total dipole moment: 22 6.601775e+00 -1.480011e-01 -2.375511e-02 6.603476e+00 1.678004e+01 -3.761814e-01 -6.037947e-02 1.678437e+01 > Total dipole moment: 23 6.575903e+00 -5.757745e-01 -1.848421e-02 6.601088e+00 1.671428e+01 -1.463473e+00 -4.698217e-02 1.677829e+01 > Total dipole moment: 24 6.689479e+00 -2.826291e-01 -1.836683e-02 6.695472e+00 1.700296e+01 -7.183717e-01 -4.668385e-02 1.701820e+01 > Total dipole moment: 25 6.437264e+00 7.554748e-01 -1.192883e-02 6.481455e+00 1.636190e+01 1.920226e+00 -3.032006e-02 1.647422e+01 > Total dipole moment: 26 6.309520e+00 -1.783126e-01 -3.291650e-02 6.312125e+00 1.603720e+01 -4.532255e-01 -8.366542e-02 1.604383e+01 > Total dipole moment: 27 6.646165e+00 -2.032169e-01 -2.044588e-02 6.649303e+00 1.689287e+01 -5.165260e-01 -5.196826e-02 1.690085e+01 > Total dipole moment: 28 6.689422e+00 -1.896699e-01 -1.896758e-02 6.692138e+00 1.700282e+01 -4.820929e-01 -4.821078e-02 1.700972e+01 > Total dipole moment: 29 5.714907e+00 -5.251479e-01 -4.087475e-02 5.739130e+00 1.452585e+01 -1.334793e+00 -1.038933e-01 1.458742e+01 > Total dipole moment: 30 6.732994e+00 -1.711420e-01 -1.819882e-02 6.735194e+00 1.711357e+01 -4.349997e-01 -4.625679e-02 1.711916e+01 > Total dipole moment: 31 6.733943e+00 -1.707586e-01 -1.817957e-02 6.736133e+00 1.711598e+01 -4.340252e-01 -4.620788e-02 1.712154e+01 > Total dipole moment: 32 6.046112e+00 -6.533774e-01 -1.682740e-02 6.081336e+00 1.536769e+01 -1.660720e+00 -4.277099e-02 1.545722e+01 > Total dipole moment: 33 5.911574e+00 7.344017e-01 -1.069603e-02 5.957027e+00 1.502573e+01 1.866663e+00 -2.718659e-02 1.514125e+01 > Total dipole moment: 34 5.365225e+00 -5.825148e-01 -4.292504e-02 5.396925e+00 1.363704e+01 -1.480605e+00 -1.091046e-01 1.371762e+01 > Total dipole moment: 35 5.372350e+00 -5.826965e-01 -4.250289e-02 5.404025e+00 1.365516e+01 -1.481067e+00 -1.080316e-01 1.373567e+01 > Total dipole moment: 36 5.768092e+00 -6.730906e-01 -1.530050e-02 5.807251e+00 1.466103e+01 -1.710826e+00 -3.888999e-02 1.476056e+01 > Total dipole moment: 37 5.775275e+00 -6.751293e-01 -1.422073e-02 5.814620e+00 1.467929e+01 -1.716008e+00 -3.614549e-02 1.477929e+01 > Total dipole moment: 38 5.635974e+00 8.091142e-01 -8.237463e-03 5.693763e+00 1.432522e+01 2.056564e+00 -2.093755e-02 1.447210e+01 > Total dipole moment: 39 5.644435e+00 8.094482e-01 -7.840195e-03 5.702185e+00 1.434673e+01 2.057413e+00 -1.992779e-02 1.449351e+01 > Total dipole moment: 40 6.082879e+00 -5.525536e-01 -4.073662e-02 6.108059e+00 1.546114e+01 -1.404452e+00 -1.035422e-01 1.552514e+01 > Total dipole moment: 41 6.409648e+00 -6.667797e-01 -1.527510e-02 6.444254e+00 1.629170e+01 -1.694785e+00 -3.882545e-02 1.637966e+01 > Total dipole moment: 42 6.288522e+00 7.290598e-01 -9.349490e-03 6.330649e+00 1.598383e+01 1.853086e+00 -2.376404e-02 1.609091e+01 > Total dipole moment: 43 7.393302e+00 -1.738381e-01 -1.088172e-02 7.395353e+00 1.879190e+01 -4.418524e-01 -2.765859e-02 1.879712e+01 > Total dipole moment: 44 7.459835e+00 -1.853057e-01 -2.163559e-02 7.462167e+00 1.896101e+01 -4.710003e-01 -5.499218e-02 1.896694e+01 > Total dipole moment: 45 7.459918e+00 -1.863631e-01 -1.630988e-02 7.462264e+00 1.896123e+01 -4.736879e-01 -4.145559e-02 1.896719e+01 > Total dipole moment: 46 5.345616e+00 -3.320170e-01 -6.119572e-02 5.356266e+00 1.358720e+01 -8.439031e-01 -1.555440e-01 1.361427e+01 > Total dipole moment: 47 5.714886e+00 -5.910243e-01 -4.304765e-02 5.745527e+00 1.452579e+01 -1.502234e+00 -1.094162e-01 1.460368e+01 > Total dipole moment: 48 6.118024e+00 -6.852613e-01 -1.512925e-02 6.156300e+00 1.555047e+01 -1.741761e+00 -3.845473e-02 1.564776e+01 > Total dipole moment: 49 5.988703e+00 7.985292e-01 -8.451604e-03 6.041712e+00 1.522177e+01 2.029659e+00 -2.148184e-02 1.535650e+01 < Electronic dipole moment: 0 8.026715e-03 -2.242112e-02 -5.620179e-04 2.382122e-02 2.040188e-02 -5.698881e-02 -1.428507e-03 6.054751e-02 < Electronic dipole moment: 1 8.037475e-03 -1.030407e-02 1.805123e-02 2.228501e-02 2.042923e-02 -2.619035e-02 4.588166e-02 5.664286e-02 < Electronic dipole moment: 2 2.022425e-02 -2.474889e-02 3.526249e-03 3.215529e-02 5.140494e-02 -6.290541e-02 8.962834e-03 8.173060e-02 < Electronic dipole moment: 3 -4.072180e-02 -2.816316e-02 -6.526805e-03 4.994024e-02 -1.035045e-01 -7.158363e-02 -1.658949e-02 1.269355e-01 < Electronic dipole moment: 4 7.010148e-02 -4.890954e-02 -2.544431e-02 8.918393e-02 1.781802e-01 -1.243157e-01 -6.467299e-02 2.266830e-01 < Electronic dipole moment: 5 2.479915e-02 -4.717117e-02 -2.870643e-02 6.053244e-02 6.303316e-02 -1.198972e-01 -7.296448e-02 1.538581e-01 < Electronic dipole moment: 6 3.239890e-02 -1.401732e-02 1.021641e-03 3.531596e-02 8.234980e-02 -3.562847e-02 2.596754e-03 8.976425e-02 < Electronic dipole moment: 7 -3.737072e-02 -4.112586e-02 -1.252505e-02 5.696300e-02 -9.498690e-02 -1.045315e-01 -3.183550e-02 1.447855e-01 < Electronic dipole moment: 8 5.565995e-02 2.226229e-03 9.568133e-03 5.652022e-02 1.414735e-01 5.658511e-03 2.431977e-02 1.436601e-01 < Electronic dipole moment: 9 1.214399e-02 -2.148865e-02 2.039834e-02 3.202079e-02 3.086694e-02 -5.461872e-02 5.184743e-02 8.138874e-02 < Electronic dipole moment: 10 -3.403922e-03 -2.155465e-02 -1.820652e-03 2.189759e-02 -8.651908e-03 -5.478646e-02 -4.627638e-03 5.565813e-02 < Electronic dipole moment: 11 7.895298e-03 -2.555762e-03 1.697949e-02 1.889897e-02 2.006785e-02 -6.496100e-03 4.315758e-02 4.803639e-02 < Electronic dipole moment: 12 9.969064e-03 -9.303115e-03 2.155404e-02 2.550503e-02 2.533884e-02 -2.364616e-02 5.478492e-02 6.482735e-02 < Electronic dipole moment: 13 4.909551e-02 7.947843e-04 1.599656e-02 5.164195e-02 1.247884e-01 2.020141e-03 4.065920e-02 1.312608e-01 < Electronic dipole moment: 14 5.133312e-02 -8.327344e-03 5.245075e-03 5.226801e-02 1.304758e-01 -2.116600e-02 1.333165e-02 1.328521e-01 < Electronic dipole moment: 15 5.653724e-02 -6.168895e-03 9.792210e-03 5.770964e-02 1.437034e-01 -1.567977e-02 2.488932e-02 1.466833e-01 < Electronic dipole moment: 16 2.903714e-02 -6.470883e-02 -4.329474e-02 8.309526e-02 7.380505e-02 -1.644735e-01 -1.100443e-01 2.112071e-01 < Electronic dipole moment: 17 -6.533845e-02 -4.356440e-02 3.045755e-02 8.422964e-02 -1.660738e-01 -1.107297e-01 7.741538e-02 2.140904e-01 < Electronic dipole moment: 18 3.407058e-02 2.928954e-03 -1.590874e-02 3.771566e-02 8.659880e-02 7.444660e-03 -4.043600e-02 9.586368e-02 < Electronic dipole moment: 19 6.222292e-02 -1.453595e-02 5.589931e-03 6.414229e-02 1.581549e-01 -3.694670e-02 1.420819e-02 1.630335e-01 < Electronic dipole moment: 20 -6.713104e-03 -1.871266e-02 -2.993917e-03 2.010455e-02 -1.706301e-02 -4.756284e-02 -7.609781e-03 5.110068e-02 < Electronic dipole moment: 21 -1.157467e-03 -2.897287e-02 -2.898147e-03 2.914045e-02 -2.941987e-03 -7.364170e-02 -7.366356e-03 7.406766e-02 < Electronic dipole moment: 22 -7.132562e-02 -4.637938e-02 -5.139348e-04 8.508028e-02 -1.812917e-01 -1.178846e-01 -1.306292e-03 2.162526e-01 < Electronic dipole moment: 23 -2.485073e-02 -1.808570e-02 -1.379389e-02 3.368861e-02 -6.316426e-02 -4.596926e-02 -3.506059e-02 8.562793e-02 < Electronic dipole moment: 24 -6.134560e-03 -7.114299e-02 -3.290421e-02 7.862344e-02 -1.559250e-02 -1.808275e-01 -8.363418e-02 1.998409e-01 < Electronic dipole moment: 25 -7.614940e-02 -3.946802e-02 3.484779e-02 9.257875e-02 -1.935525e-01 -1.003177e-01 8.857426e-02 2.353118e-01 < Electronic dipole moment: 26 2.577887e-02 -4.754703e-02 -4.353198e-02 6.942841e-02 6.552336e-02 -1.208525e-01 -1.106473e-01 1.764695e-01 < Electronic dipole moment: 27 -8.877433e-03 -5.482892e-03 -1.300586e-03 1.051487e-02 -2.256419e-02 -1.393612e-02 -3.305760e-03 2.672613e-02 < Electronic dipole moment: 28 -4.909840e-02 -2.029386e-02 2.341749e-02 5.805922e-02 -1.247957e-01 -5.158186e-02 5.952134e-02 1.475718e-01 < Electronic dipole moment: 29 2.240925e-02 1.794216e-02 -1.197781e-02 3.110568e-02 5.695865e-02 4.560442e-02 -3.044457e-02 7.906278e-02 < Electronic dipole moment: 30 -4.371877e-02 -4.122278e-02 5.086100e-03 6.030354e-02 -1.111221e-01 -1.047779e-01 1.292758e-02 1.532763e-01 < Electronic dipole moment: 31 1.204841e-02 -1.557119e-02 7.100717e-03 2.092955e-02 3.062400e-02 -3.957802e-02 1.804823e-02 5.319763e-02 < Electronic dipole moment: 32 4.312642e-03 -1.610726e-02 -7.686292e-03 1.836087e-02 1.096165e-02 -4.094057e-02 -1.953661e-02 4.666869e-02 < Electronic dipole moment: 33 1.896606e-02 -4.462138e-03 6.636451e-03 2.058312e-02 4.820693e-02 -1.134162e-02 1.686818e-02 5.231708e-02 < Electronic dipole moment: 34 -1.989918e-03 -1.086271e-02 5.577517e-03 1.237202e-02 -5.057868e-03 -2.761026e-02 1.417664e-02 3.144655e-02 < Electronic dipole moment: 35 6.443205e-03 -1.724662e-03 2.490705e-04 6.674683e-03 1.637700e-02 -4.383655e-03 6.330743e-04 1.696536e-02 < Electronic dipole moment: 36 -1.225622e-02 -3.899673e-02 -9.003246e-03 4.185712e-02 -3.115222e-02 -9.911983e-02 -2.288397e-02 1.063902e-01 < Electronic dipole moment: 37 5.868932e-02 -7.188619e-02 -4.845470e-02 1.046896e-01 1.491734e-01 -1.827165e-01 -1.231596e-01 2.660945e-01 < Electronic dipole moment: 38 -4.220565e-02 -4.037547e-02 3.733956e-02 6.932343e-02 -1.072761e-01 -1.026242e-01 9.490772e-02 1.762026e-01 < Electronic dipole moment: 39 6.772155e-02 9.903105e-03 -1.192528e-02 6.947296e-02 1.721310e-01 2.517119e-02 -3.031105e-02 1.765827e-01 < Electronic dipole moment: 40 3.162974e-02 -2.922622e-02 5.418035e-04 4.306862e-02 8.039479e-02 -7.428566e-02 1.377127e-03 1.094695e-01 < Electronic dipole moment: 41 9.680697e-02 -8.884649e-03 1.108390e-02 9.784364e-02 2.460588e-01 -2.258253e-02 2.817247e-02 2.486938e-01 < Electronic dipole moment: 42 2.316691e-02 -1.183625e-02 3.220055e-03 2.621395e-02 5.888442e-02 -3.008476e-02 8.184566e-03 6.662924e-02 < Electronic dipole moment: 43 -5.835961e-02 -6.297873e-02 -1.938281e-02 8.802191e-02 -1.483354e-01 -1.600760e-01 -4.926619e-02 2.237294e-01 < Electronic dipole moment: 44 7.453086e-03 -9.883005e-02 -6.159595e-02 1.166919e-01 1.894386e-02 -2.512010e-01 -1.565613e-01 2.966012e-01 < Electronic dipole moment: 45 -9.668381e-02 -6.695117e-02 2.576458e-02 1.203912e-01 -2.457458e-01 -1.701729e-01 6.548704e-02 3.060039e-01 < Electronic dipole moment: 46 1.551378e-02 -1.572300e-02 -2.472727e-02 3.315612e-02 3.943210e-02 -3.996390e-02 -6.285046e-02 8.427446e-02 < Electronic dipole moment: 47 -2.832253e-02 -5.771934e-02 -1.282642e-02 6.556070e-02 -7.198870e-02 -1.467080e-01 -3.260152e-02 1.666387e-01 < Electronic dipole moment: 48 4.588387e-02 -3.459974e-02 -1.188236e-03 5.747942e-02 1.166252e-01 -8.794379e-02 -3.020195e-03 1.460981e-01 < Electronic dipole moment: 49 -2.998396e-02 -3.803557e-02 -8.597879e-03 4.919011e-02 -7.621165e-02 -9.667680e-02 -2.185363e-02 1.250288e-01 > Electronic dipole moment: 0 6.769840e+00 -1.563905e-01 -3.832416e-03 6.771647e+00 1.720722e+01 -3.975051e-01 -9.741032e-03 1.721181e+01 > Electronic dipole moment: 1 6.769842e+00 -1.563905e-01 -3.832408e-03 6.771649e+00 1.720722e+01 -3.975051e-01 -9.741011e-03 1.721182e+01 > Electronic dipole moment: 2 6.770776e+00 -1.564018e-01 -3.828697e-03 6.772583e+00 1.720960e+01 -3.975338e-01 -9.731579e-03 1.721419e+01 > Electronic dipole moment: 3 6.770808e+00 -1.564159e-01 -3.837603e-03 6.772615e+00 1.720968e+01 -3.975698e-01 -9.754215e-03 1.721427e+01 > Electronic dipole moment: 4 7.841151e+00 -1.693009e-01 4.530662e-04 7.842978e+00 1.993022e+01 -4.303201e-01 1.151580e-03 1.993487e+01 > Electronic dipole moment: 5 7.905774e+00 -1.884038e-01 -1.052857e-02 7.908026e+00 2.009448e+01 -4.788748e-01 -2.676096e-02 2.010020e+01 > Electronic dipole moment: 6 7.900423e+00 -1.891698e-01 -6.551208e-03 7.902690e+00 2.008088e+01 -4.808217e-01 -1.665151e-02 2.008664e+01 > Electronic dipole moment: 7 6.770306e+00 -1.564173e-01 -3.832759e-03 6.772114e+00 1.720840e+01 -3.975732e-01 -9.741902e-03 1.721300e+01 > Electronic dipole moment: 8 6.776391e+00 -1.567928e-01 -3.828741e-03 6.778206e+00 1.722387e+01 -3.985276e-01 -9.731690e-03 1.722848e+01 > Electronic dipole moment: 9 6.766013e+00 -1.592496e-01 -4.036000e-03 6.767888e+00 1.719749e+01 -4.047721e-01 -1.025849e-02 1.720226e+01 > Electronic dipole moment: 10 6.772506e+00 -1.564854e-01 -3.854012e-03 6.774315e+00 1.721400e+01 -3.977462e-01 -9.795924e-03 1.721860e+01 > Electronic dipole moment: 11 6.772859e+00 -1.564896e-01 -3.837881e-03 6.774667e+00 1.721489e+01 -3.977571e-01 -9.754923e-03 1.721949e+01 > Electronic dipole moment: 12 6.736956e+00 -1.640919e-01 -5.362570e-03 6.738957e+00 1.712364e+01 -4.170802e-01 -1.363030e-02 1.712872e+01 > Electronic dipole moment: 13 6.656960e+00 -5.171294e-01 -2.495721e-02 6.677062e+00 1.692031e+01 -1.314412e+00 -6.343492e-02 1.697140e+01 > Electronic dipole moment: 14 6.769132e+00 -1.587413e-01 -3.978465e-03 6.770994e+00 1.720542e+01 -4.034803e-01 -1.011225e-02 1.721015e+01 > Electronic dipole moment: 15 6.768383e+00 -1.645895e-01 -4.412904e-03 6.770386e+00 1.720352e+01 -4.183448e-01 -1.121649e-02 1.720861e+01 > Electronic dipole moment: 16 6.772502e+00 -1.590935e-01 -3.818980e-03 6.774372e+00 1.721399e+01 -4.043754e-01 -9.706880e-03 1.721874e+01 > Electronic dipole moment: 17 6.773315e+00 -1.608043e-01 -3.808526e-03 6.775225e+00 1.721605e+01 -4.087240e-01 -9.680310e-03 1.722091e+01 > Electronic dipole moment: 18 6.771276e+00 -1.566029e-01 -3.833118e-03 6.773088e+00 1.721087e+01 -3.980450e-01 -9.742816e-03 1.721547e+01 > Electronic dipole moment: 19 6.773783e+00 -1.624362e-01 -3.797864e-03 6.775731e+00 1.721724e+01 -4.128718e-01 -9.653209e-03 1.722219e+01 > Electronic dipole moment: 20 6.611832e+00 6.505096e-02 -9.195510e-03 6.612158e+00 1.680560e+01 1.653431e-01 -2.337266e-02 1.680643e+01 > Electronic dipole moment: 21 6.888419e+00 -5.321379e-01 -2.719088e-03 6.908943e+00 1.750862e+01 -1.352560e+00 -6.911233e-03 1.756078e+01 > Electronic dipole moment: 22 6.629461e+00 -1.366655e-01 -9.610707e-03 6.630877e+00 1.685041e+01 -3.473692e-01 -2.442798e-02 1.685401e+01 > Electronic dipole moment: 23 6.603590e+00 -5.644389e-01 -4.339805e-03 6.627670e+00 1.678465e+01 -1.434661e+00 -1.103069e-02 1.684586e+01 > Electronic dipole moment: 24 6.717166e+00 -2.712935e-01 -4.222433e-03 6.722643e+00 1.707334e+01 -6.895595e-01 -1.073236e-02 1.708726e+01 > Electronic dipole moment: 25 6.464951e+00 7.668103e-01 2.215573e-03 6.510269e+00 1.643227e+01 1.949038e+00 5.631427e-03 1.654746e+01 > Electronic dipole moment: 26 6.337207e+00 -1.669770e-01 -1.877210e-02 6.339434e+00 1.610758e+01 -4.244133e-01 -4.771394e-02 1.611324e+01 > Electronic dipole moment: 27 6.673852e+00 -1.918813e-01 -6.301481e-03 6.676613e+00 1.696324e+01 -4.877138e-01 -1.601677e-02 1.697026e+01 > Electronic dipole moment: 28 6.717109e+00 -1.783343e-01 -4.823174e-03 6.719478e+00 1.707319e+01 -4.532808e-01 -1.225929e-02 1.707921e+01 > Electronic dipole moment: 29 5.742594e+00 -5.138123e-01 -2.673035e-02 5.765596e+00 1.459622e+01 -1.305981e+00 -6.794177e-02 1.465469e+01 > Electronic dipole moment: 30 6.760681e+00 -1.598064e-01 -4.054417e-03 6.762571e+00 1.718394e+01 -4.061875e-01 -1.030530e-02 1.718874e+01 > Electronic dipole moment: 31 6.761630e+00 -1.594230e-01 -4.035173e-03 6.763511e+00 1.718635e+01 -4.052130e-01 -1.025639e-02 1.719113e+01 > Electronic dipole moment: 32 6.073798e+00 -6.420418e-01 -2.682997e-03 6.107639e+00 1.543806e+01 -1.631908e+00 -6.819498e-03 1.552407e+01 > Electronic dipole moment: 33 5.939261e+00 7.457372e-01 3.448374e-03 5.985896e+00 1.509610e+01 1.895475e+00 8.764895e-03 1.521463e+01 > Electronic dipole moment: 34 5.392912e+00 -5.711792e-01 -2.878064e-02 5.423151e+00 1.370742e+01 -1.451793e+00 -7.315310e-02 1.378428e+01 > Electronic dipole moment: 35 5.400037e+00 -5.713609e-01 -2.835849e-02 5.430254e+00 1.372553e+01 -1.452255e+00 -7.208012e-02 1.380233e+01 > Electronic dipole moment: 36 5.795779e+00 -6.617550e-01 -1.156095e-03 5.833436e+00 1.473140e+01 -1.682014e+00 -2.938500e-03 1.482712e+01 > Electronic dipole moment: 37 5.802962e+00 -6.637938e-01 -7.632685e-05 5.840804e+00 1.474966e+01 -1.687196e+00 -1.940035e-04 1.484585e+01 > Electronic dipole moment: 38 5.663661e+00 8.204498e-01 5.906938e-03 5.722781e+00 1.439559e+01 2.085376e+00 1.501394e-02 1.454586e+01 > Electronic dipole moment: 39 5.672122e+00 8.207838e-01 6.304206e-03 5.731204e+00 1.441710e+01 2.086225e+00 1.602370e-02 1.456727e+01 > Electronic dipole moment: 40 6.110566e+00 -5.412181e-01 -2.659222e-02 6.134545e+00 1.553151e+01 -1.375639e+00 -6.759069e-02 1.559246e+01 > Electronic dipole moment: 41 6.437335e+00 -6.554441e-01 -1.130703e-03 6.470617e+00 1.636208e+01 -1.665973e+00 -2.873960e-03 1.644667e+01 > Electronic dipole moment: 42 6.316208e+00 7.403954e-01 4.794911e-03 6.359457e+00 1.605420e+01 1.881898e+00 1.218745e-02 1.616413e+01 > Electronic dipole moment: 43 7.420989e+00 -1.625025e-01 3.262678e-03 7.422768e+00 1.886228e+01 -4.130402e-01 8.292901e-03 1.886680e+01 > Electronic dipole moment: 44 7.487521e+00 -1.739701e-01 -7.491184e-03 7.489546e+00 1.903139e+01 -4.421881e-01 -1.904070e-02 1.903653e+01 > Electronic dipole moment: 45 7.487605e+00 -1.750276e-01 -2.165482e-03 7.489651e+00 1.903160e+01 -4.448758e-01 -5.504106e-03 1.903680e+01 > Electronic dipole moment: 46 5.373303e+00 -3.206814e-01 -4.705132e-02 5.383069e+00 1.365758e+01 -8.150909e-01 -1.195925e-01 1.368240e+01 > Electronic dipole moment: 47 5.742572e+00 -5.796887e-01 -2.890325e-02 5.771829e+00 1.459617e+01 -1.473422e+00 -7.346474e-02 1.467053e+01 > Electronic dipole moment: 48 6.145711e+00 -6.739258e-01 -9.848498e-04 6.182551e+00 1.562084e+01 -1.712949e+00 -2.503239e-03 1.571448e+01 > Electronic dipole moment: 49 6.016390e+00 8.098648e-01 5.692797e-03 6.070656e+00 1.529214e+01 2.058471e+00 1.446965e-02 1.543007e+01 < Transition dipole moment: 0 -> 1 -1.336807e-01 -2.101380e-01 -7.249835e-02 2.593926e-01 -3.397824e-01 -5.341176e-01 -1.842725e-01 6.593103e-01 < Transition dipole moment: 0 -> 2 -3.073844e-02 -4.927661e-02 -1.306558e+00 1.307848e+00 -7.812934e-02 -1.252487e-01 -3.320939e+00 3.324218e+00 < Transition dipole moment: 0 -> 3 1.624995e-01 1.296140e+00 -6.162611e-02 1.307739e+00 4.130325e-01 3.294459e+00 -1.566380e-01 3.323942e+00 < Transition dipole moment: 0 -> 4 -4.555622e-03 -4.980079e-02 -8.575463e-02 9.927099e-02 -1.157924e-02 -1.265810e-01 -2.179666e-01 2.523217e-01 < Transition dipole moment: 0 -> 5 -1.590894e-02 1.018796e-02 1.050956e-02 2.161804e-02 -4.043650e-02 2.589523e-02 2.671264e-02 5.494760e-02 < Transition dipole moment: 0 -> 6 1.812213e-02 5.293359e-03 7.166076e-03 2.019366e-02 4.606187e-02 1.345438e-02 1.821435e-02 5.132718e-02 < Transition dipole moment: 0 -> 7 1.637777e+00 -2.183227e-01 -4.614911e-02 1.652909e+00 4.162814e+00 -5.549211e-01 -1.172994e-01 4.201276e+00 < Transition dipole moment: 0 -> 8 1.833277e-02 -2.548245e-02 5.832708e-01 5.841149e-01 4.659726e-02 -6.476994e-02 1.482527e+00 1.484672e+00 < Transition dipole moment: 0 -> 9 2.930629e-02 1.108569e-01 6.340061e-01 6.442917e-01 7.448917e-02 2.817702e-01 1.611483e+00 1.637627e+00 < Transition dipole moment: 0 -> 10 -9.862987e-02 -7.836764e-01 5.967776e-02 7.921098e-01 -2.506922e-01 -1.991907e+00 1.516858e-01 2.013343e+00 < Transition dipole moment: 0 -> 11 2.080482e-02 3.472196e-01 -4.733268e-02 3.510480e-01 5.288060e-02 8.825444e-01 -1.203077e-01 8.922751e-01 < Transition dipole moment: 0 -> 12 9.134143e-03 4.693809e-02 3.982245e-01 4.010852e-01 2.321668e-02 1.193047e-01 1.012186e+00 1.019457e+00 < Transition dipole moment: 0 -> 13 7.463137e-04 7.852045e-03 -6.060628e-02 6.111737e-02 1.896941e-03 1.995791e-02 -1.540458e-01 1.553449e-01 < Transition dipole moment: 0 -> 14 -5.877794e-03 2.032137e-02 -8.192765e-03 2.268541e-02 -1.493987e-02 5.165178e-02 -2.082394e-02 5.766058e-02 < Transition dipole moment: 0 -> 15 -2.891794e-03 -1.996016e-04 9.729634e-03 1.015225e-02 -7.350210e-03 -5.073369e-04 2.473027e-02 2.580444e-02 < Transition dipole moment: 0 -> 16 7.803082e-03 -5.590237e-02 -9.827365e-02 1.133299e-01 1.983346e-02 -1.420897e-01 -2.497867e-01 2.880560e-01 < Transition dipole moment: 0 -> 17 1.566917e-02 -2.713575e-02 -6.098194e-01 6.106239e-01 3.982708e-02 -6.897222e-02 -1.550007e+00 1.552052e+00 < Transition dipole moment: 0 -> 18 3.689679e-02 -6.816040e-01 5.054005e-02 6.844704e-01 9.378230e-02 -1.732465e+00 1.284600e-01 1.739751e+00 < Transition dipole moment: 0 -> 19 -9.235972e-03 -4.024535e-02 -3.702047e-02 5.545725e-02 -2.347550e-02 -1.022935e-01 -9.409668e-02 1.409583e-01 < Transition dipole moment: 0 -> 20 -1.356847e-01 -1.753505e-02 -2.227847e-02 1.386151e-01 -3.448761e-01 -4.456967e-02 -5.662623e-02 3.523245e-01 < Transition dipole moment: 0 -> 21 3.680421e-01 9.571038e-02 1.496645e-02 3.805778e-01 9.354700e-01 2.432716e-01 3.804093e-02 9.673325e-01 < Transition dipole moment: 0 -> 22 -1.033063e-02 -6.828752e-03 -8.258479e-03 1.488476e-02 -2.625784e-02 -1.735696e-02 -2.099096e-02 3.783330e-02 < Transition dipole moment: 0 -> 23 -1.293021e-02 3.128558e-03 -2.502873e-03 1.353671e-02 -3.286532e-02 7.952003e-03 -6.361671e-03 3.440689e-02 < Transition dipole moment: 0 -> 24 -4.812391e-03 3.789403e-02 7.291661e-01 7.301659e-01 -1.223188e-02 9.631705e-02 1.853356e+00 1.855897e+00 < Transition dipole moment: 0 -> 25 -1.437811e-03 2.744060e-02 -7.451862e-02 7.942341e-02 -3.654551e-03 6.974706e-02 -1.894075e-01 2.018742e-01 < Transition dipole moment: 0 -> 26 -1.576857e-04 6.799598e-01 -9.085901e-03 6.800205e-01 -4.007973e-04 1.728286e+00 -2.309406e-02 1.728440e+00 < Transition dipole moment: 0 -> 27 -9.397685e-04 5.805648e-02 2.431266e-03 5.811497e-02 -2.388654e-03 1.475649e-01 6.179664e-03 1.477135e-01 < Transition dipole moment: 0 -> 28 -1.206316e-03 -2.447200e-02 3.033109e-02 3.899114e-02 -3.066151e-03 -6.220164e-02 7.709395e-02 9.910562e-02 < Transition dipole moment: 0 -> 29 3.590270e-03 -4.527610e-02 7.207376e-03 4.598654e-02 9.125558e-03 -1.150804e-01 1.831933e-02 1.168861e-01 < Transition dipole moment: 0 -> 30 1.444748e-03 -1.860036e-02 -3.000648e-02 3.533341e-02 3.672185e-03 -4.727742e-02 -7.626889e-02 8.980859e-02 < Transition dipole moment: 0 -> 31 5.081358e-02 -3.931744e-02 1.228996e-02 6.541348e-02 1.291553e-01 -9.993499e-02 3.123796e-02 1.662645e-01 < Transition dipole moment: 0 -> 32 2.581251e-02 -2.140422e-02 1.883855e-02 3.846189e-02 6.560886e-02 -5.440411e-02 4.788284e-02 9.776040e-02 < Transition dipole moment: 0 -> 33 -1.643420e-03 -3.442317e-02 8.594005e-02 9.259237e-02 -4.177157e-03 -8.749498e-02 2.184379e-01 2.353464e-01 < Transition dipole moment: 0 -> 34 4.454077e-03 1.482405e-01 -3.867810e-01 4.142398e-01 1.132114e-02 3.767899e-01 -9.830994e-01 1.052893e+00 < Transition dipole moment: 0 -> 35 -9.453780e-03 -4.005347e-01 -1.371335e-01 4.234654e-01 -2.402912e-02 -1.018058e+00 -3.485585e-01 1.076342e+00 < Transition dipole moment: 0 -> 36 -3.923688e-02 -8.619381e-04 -1.267328e-03 3.926680e-02 -9.973021e-02 -2.190828e-03 -3.221227e-03 9.980627e-02 < Transition dipole moment: 0 -> 37 1.133572e+00 -1.797117e-02 -3.855476e-04 1.133715e+00 2.881254e+00 -4.567818e-02 -9.799644e-04 2.881617e+00 < Transition dipole moment: 0 -> 38 -9.002298e-02 3.505065e-03 1.003845e-02 9.064873e-02 -2.288156e-01 8.908989e-03 2.551521e-02 2.304061e-01 < Transition dipole moment: 0 -> 39 -6.761576e-02 4.330706e-03 1.931907e-03 6.778184e-02 -1.718622e-01 1.100756e-02 4.910418e-03 1.722843e-01 < Transition dipole moment: 0 -> 40 -5.098928e-03 4.562064e-03 1.935097e-03 7.110280e-03 -1.296018e-02 1.159561e-02 4.918527e-03 1.807253e-02 < Transition dipole moment: 0 -> 41 1.999519e-02 -1.515048e-03 -7.302518e-02 7.572833e-02 5.082270e-02 -3.850868e-03 -1.856115e-01 1.924823e-01 < Transition dipole moment: 0 -> 42 6.255358e-02 -8.614780e-02 2.707984e-03 1.064975e-01 1.589954e-01 -2.189659e-01 6.883010e-03 2.706898e-01 < Transition dipole moment: 0 -> 43 1.151317e+00 -1.244338e-02 3.549661e-03 1.151390e+00 2.926357e+00 -3.162792e-02 9.022340e-03 2.926542e+00 < Transition dipole moment: 0 -> 44 1.803465e-02 3.295136e-04 -1.135525e-02 2.131429e-02 4.583951e-02 8.375401e-04 -2.886218e-02 5.417552e-02 < Transition dipole moment: 0 -> 45 -7.105230e-02 -3.195237e-02 -3.060497e-01 3.158097e-01 -1.805970e-01 -8.121484e-02 -7.779009e-01 8.027085e-01 < Transition dipole moment: 0 -> 46 -2.887356e-01 -2.793634e-01 3.254629e-02 4.030774e-01 -7.338928e-01 -7.100710e-01 8.272444e-02 1.024521e+00 < Transition dipole moment: 0 -> 47 -8.009493e-01 9.626238e-02 1.159468e-02 8.067965e-01 -2.035810e+00 2.446746e-01 2.947073e-02 2.050673e+00 < Transition dipole moment: 0 -> 48 -5.751664e-04 -6.386832e-03 -1.088079e-02 1.262988e-02 -1.461927e-03 -1.623371e-02 -2.765620e-02 3.210197e-02 < Transition dipole moment: 0 -> 49 -2.760976e-03 5.706382e-03 -4.732383e-03 7.910830e-03 -7.017702e-03 1.450418e-02 -1.202852e-02 2.010733e-02 > Transition dipole moment: 0 -> 1 -1.516345e-03 2.561578e-05 -1.561974e-06 1.516562e-03 -3.854166e-03 6.510883e-05 -3.970143e-06 3.854718e-03 > Transition dipole moment: 0 -> 2 -3.270371e-02 5.078179e-04 -2.593650e-04 3.270868e-02 -8.312456e-02 1.290745e-03 -6.592401e-04 8.313719e-02 > Transition dipole moment: 0 -> 3 -1.011474e-02 -8.807311e-05 -3.970282e-03 1.086641e-02 -2.570912e-02 -2.238595e-04 -1.009145e-02 2.761967e-02 > Transition dipole moment: 0 -> 4 -1.109670e+00 1.934621e-02 -4.672627e-03 1.109849e+00 -2.820501e+00 4.917317e-02 -1.187663e-02 2.820955e+00 > Transition dipole moment: 0 -> 5 4.464995e-02 -8.420952e-02 -1.326693e-01 1.633585e-01 1.134889e-01 -2.140393e-01 -3.372117e-01 4.152160e-01 > Transition dipole moment: 0 -> 6 4.000552e-02 -1.373194e-01 7.474421e-02 1.613808e-01 1.016839e-01 -3.490313e-01 1.899809e-01 4.101892e-01 > Transition dipole moment: 0 -> 7 -2.598551e-02 5.477377e-04 -1.328475e-03 2.602521e-02 -6.604860e-02 1.392211e-03 -3.376646e-03 6.614950e-02 > Transition dipole moment: 0 -> 8 -1.017416e-01 9.339245e-04 8.180047e-04 1.017492e-01 -2.586014e-01 2.373800e-03 2.079161e-03 2.586206e-01 > Transition dipole moment: 0 -> 9 3.773859e-02 1.142814e-04 -9.694941e-04 3.775122e-02 9.592196e-02 2.904744e-04 -2.464209e-03 9.595405e-02 > Transition dipole moment: 0 -> 10 1.144274e-03 -2.063585e-03 -1.003861e-02 1.031220e-02 2.908456e-03 -5.245111e-03 -2.551561e-02 2.621100e-02 > Transition dipole moment: 0 -> 11 4.706901e-03 -7.234251e-03 3.002663e-03 9.138123e-03 1.196375e-02 -1.838764e-02 7.632009e-03 2.322680e-02 > Transition dipole moment: 0 -> 12 -1.870551e-03 -2.467548e-03 -4.430993e-02 4.441799e-02 -4.754467e-03 -6.271883e-03 -1.126246e-01 1.128993e-01 > Transition dipole moment: 0 -> 13 1.312237e-01 6.620423e-01 -2.687734e-02 6.754570e-01 3.335376e-01 1.682744e+00 -6.831541e-02 1.716841e+00 > Transition dipole moment: 0 -> 14 3.248771e-03 6.050028e-02 -6.375925e-03 6.092200e-02 8.257554e-03 1.537764e-01 -1.620599e-02 1.548483e-01 > Transition dipole moment: 0 -> 15 -5.740994e-03 1.309969e-01 -2.788555e-03 1.311523e-01 -1.459216e-02 3.329611e-01 -7.087802e-03 3.333560e-01 > Transition dipole moment: 0 -> 16 2.062341e-02 -9.012901e-03 2.191899e-02 3.141655e-02 5.241948e-02 -2.290851e-02 5.571253e-02 7.985291e-02 > Transition dipole moment: 0 -> 17 -2.972016e-02 9.071011e-03 3.030494e-02 4.340461e-02 -7.554112e-02 2.305621e-02 7.702750e-02 1.103235e-01 > Transition dipole moment: 0 -> 18 1.078763e-02 -4.315064e-03 7.517515e-03 1.383856e-02 2.741943e-02 -1.096780e-02 1.910762e-02 3.517413e-02 > Transition dipole moment: 0 -> 19 1.268207e-02 -7.836218e-03 2.906497e-02 3.266518e-02 3.223461e-02 -1.991768e-02 7.387581e-02 8.302662e-02 > Transition dipole moment: 0 -> 20 -1.284218e-01 2.520648e-01 -1.015160e-01 3.005567e-01 -3.264157e-01 6.406850e-01 -2.580279e-01 7.639390e-01 > Transition dipole moment: 0 -> 21 -7.599189e-02 1.032099e-01 2.507037e-01 2.815660e-01 -1.931522e-01 2.623334e-01 6.372254e-01 7.156695e-01 > Transition dipole moment: 0 -> 22 4.354772e-01 -1.056221e-01 -8.340018e-03 4.481808e-01 1.106873e+00 -2.684646e-01 -2.119822e-02 1.139162e+00 > Transition dipole moment: 0 -> 23 2.687212e-03 -3.134574e-03 1.221773e-01 1.222470e-01 6.830212e-03 -7.967293e-03 3.105438e-01 3.107211e-01 > Transition dipole moment: 0 -> 24 -2.135619e-02 3.870630e-03 8.646386e-02 8.914632e-02 -5.428202e-02 9.838161e-03 2.197692e-01 2.265874e-01 > Transition dipole moment: 0 -> 25 1.284666e-02 -8.868536e-02 -4.876134e-03 8.974356e-02 3.265296e-02 -2.254157e-01 -1.239390e-02 2.281054e-01 > Transition dipole moment: 0 -> 26 2.938026e-01 -1.219901e-01 -9.763409e-03 3.182717e-01 7.467720e-01 -3.100681e-01 -2.481611e-02 8.089663e-01 > Transition dipole moment: 0 -> 27 6.682863e-02 1.927172e-02 1.929838e-03 6.957865e-02 1.698615e-01 4.898384e-02 4.905161e-03 1.768513e-01 > Transition dipole moment: 0 -> 28 4.128762e-03 -3.222535e-03 -8.170408e-02 8.187178e-02 1.049427e-02 -8.190868e-03 -2.076711e-01 2.080973e-01 > Transition dipole moment: 0 -> 29 3.143473e-01 -1.235132e-02 4.796542e-03 3.146265e-01 7.989914e-01 -3.139394e-02 1.219160e-02 7.997008e-01 > Transition dipole moment: 0 -> 30 3.379568e-02 -3.965715e-03 -5.036469e-03 3.439827e-02 8.590008e-02 -1.007984e-02 -1.280143e-02 8.743171e-02 > Transition dipole moment: 0 -> 31 3.187409e-02 -2.595769e-03 6.260461e-03 3.258664e-02 8.101588e-02 -6.597789e-03 1.591251e-02 8.282700e-02 > Transition dipole moment: 0 -> 32 -6.048621e-03 9.988840e-05 8.112342e-02 8.134867e-02 -1.537406e-02 2.538910e-04 2.061952e-01 2.067677e-01 > Transition dipole moment: 0 -> 33 6.717345e-02 -6.980622e-02 -6.122737e-04 9.687908e-02 1.707379e-01 -1.774298e-01 -1.556245e-03 2.462421e-01 > Transition dipole moment: 0 -> 34 -4.966549e-04 5.216010e-03 -1.224527e-01 1.225648e-01 -1.262371e-03 1.325778e-02 -3.112438e-01 3.115286e-01 > Transition dipole moment: 0 -> 35 1.898408e-02 3.779801e-02 2.258029e-02 4.794741e-02 4.825272e-02 9.607297e-02 5.739338e-02 1.218702e-01 > Transition dipole moment: 0 -> 36 -6.950448e-02 -2.875963e-02 4.432714e-03 7.535010e-02 -1.766628e-01 -7.309971e-02 1.126684e-02 1.915209e-01 > Transition dipole moment: 0 -> 37 1.877340e-02 6.919232e-03 1.496454e-02 2.498508e-02 4.771725e-02 1.758694e-02 3.803608e-02 6.350574e-02 > Transition dipole moment: 0 -> 38 -7.159708e-03 3.220357e-03 4.377714e-03 8.988687e-03 -1.819817e-02 8.185332e-03 1.112704e-02 2.284697e-02 > Transition dipole moment: 0 -> 39 -3.143741e-02 1.851958e-02 -1.619869e-04 3.648715e-02 -7.990594e-02 4.707209e-02 -4.117298e-04 9.274109e-02 > Transition dipole moment: 0 -> 40 -6.745120e-01 -5.100008e-02 7.222228e-03 6.764758e-01 -1.714439e+00 -1.296293e-01 1.835708e-02 1.719430e+00 > Transition dipole moment: 0 -> 41 1.787155e-02 -1.296198e-03 -2.067931e-01 2.075680e-01 4.542496e-02 -3.294608e-03 -5.256158e-01 5.275853e-01 > Transition dipole moment: 0 -> 42 -2.425456e-01 3.052590e-01 -6.635811e-04 3.898870e-01 -6.164894e-01 7.758911e-01 -1.686655e-03 9.909940e-01 > Transition dipole moment: 0 -> 43 3.937769e-01 -1.842095e-02 -5.339992e-03 3.942436e-01 1.000881e+00 -4.682141e-02 -1.357291e-02 1.002068e+00 > Transition dipole moment: 0 -> 44 -3.780210e-03 2.719929e-02 1.486907e-01 1.512052e-01 -9.608338e-03 6.913372e-02 3.779342e-01 3.843255e-01 > Transition dipole moment: 0 -> 45 -9.289138e-03 1.482184e-01 -3.760724e-02 1.531969e-01 -2.361064e-02 3.767336e-01 -9.558808e-02 3.893876e-01 > Transition dipole moment: 0 -> 46 1.390974e-02 1.521983e-02 5.044109e-01 5.048322e-01 3.535503e-02 3.868495e-02 1.282085e+00 1.283156e+00 > Transition dipole moment: 0 -> 47 -4.298237e-01 -3.875542e-02 2.821435e-03 4.315766e-01 -1.092503e+00 -9.850647e-02 7.171374e-03 1.096959e+00 > Transition dipole moment: 0 -> 48 1.123726e-02 -7.778914e-04 -1.481722e-01 1.485998e-01 2.856226e-02 -1.977203e-03 -3.766163e-01 3.777030e-01 > Transition dipole moment: 0 -> 49 -1.226796e-01 2.085502e-01 -2.348879e-03 2.419690e-01 -3.118206e-01 5.300818e-01 -5.970255e-03 6.150240e-01 MPI processes: 2 MKL_NUM_THREADS:4 OMP_NUM_THREADS:2 command: mpirun -np 2 ../src/molds c2h6_pm3pddg_directCIS_singlet.in > temp.dat command: diff c2h6_pm3pddg_directCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < Energy of MO: 0 occ -1.296600e+00 -3.528257e+01 < Energy of MO: 1 occ -8.489860e-01 -2.310227e+01 < Energy of MO: 2 occ -5.677530e-01 -1.544947e+01 < Energy of MO: 3 occ -5.624206e-01 -1.530436e+01 < Energy of MO: 4 occ -4.997217e-01 -1.359823e+01 < Energy of MO: 5 occ -4.381053e-01 -1.192155e+01 < Energy of MO: 6 occ -4.317509e-01 -1.174863e+01 < Energy of MO: 7 unocc 1.407288e-01 3.829457e+00 < Energy of MO: 8 unocc 1.509286e-01 4.107010e+00 < Energy of MO: 9 unocc 1.615462e-01 4.395930e+00 < Energy of MO: 10 unocc 1.659177e-01 4.514887e+00 < Energy of MO: 11 unocc 1.792993e-01 4.879021e+00 < Energy of MO: 12 unocc 1.903692e-01 5.180251e+00 < Energy of MO: 13 unocc 1.963613e-01 5.343305e+00 > Energy of MO: 0 occ -3.527103e+00 -9.597812e+01 > Energy of MO: 1 occ -3.076154e+00 -8.370707e+01 > Energy of MO: 2 occ -2.776409e+00 -7.555053e+01 > Energy of MO: 3 occ -2.774546e+00 -7.549984e+01 > Energy of MO: 4 occ -2.680313e+00 -7.293562e+01 > Energy of MO: 5 occ -2.615095e+00 -7.116092e+01 > Energy of MO: 6 occ -2.554424e+00 -6.950998e+01 > Energy of MO: 7 unocc -2.491072e+00 -6.778606e+01 > Energy of MO: 8 unocc -2.457266e+00 -6.686614e+01 > Energy of MO: 9 unocc -2.455335e+00 -6.681359e+01 > Energy of MO: 10 unocc -2.403986e+00 -6.541630e+01 > Energy of MO: 11 unocc -2.054494e+00 -5.590606e+01 > Energy of MO: 12 unocc -1.985911e+00 -5.403982e+01 > Energy of MO: 13 unocc -1.966925e+00 -5.352318e+01 < Electronic energy(SCF): -1.229907e+01 -3.346774e+02 > Electronic energy(SCF): 3.868416e+00 1.052658e+02 < Total Dipole moment(SCF): -1.966020e-02 -3.375670e-02 -1.470642e-02 4.174107e-02 -4.997125e-02 -8.580099e-02 -3.738000e-02 1.060952e-01 > Total Dipole moment(SCF): 6.742153e+00 -1.677261e-01 -1.797682e-02 6.744263e+00 1.713685e+01 -4.263173e-01 -4.569252e-02 1.714221e+01 < Electronic Dipole moment(SCF): 8.026715e-03 -2.242112e-02 -5.620179e-04 2.382122e-02 2.040188e-02 -5.698881e-02 -1.428507e-03 6.054751e-02 > Electronic Dipole moment(SCF): 6.769840e+00 -1.563905e-01 -3.832416e-03 6.771647e+00 1.720722e+01 -3.975051e-01 -9.741032e-03 1.721181e+01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.698901e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.685691e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.257965e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.741209e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.820160e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.838387e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.849500e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.338696e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -7.585795e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.545737e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Excitation energies: 1 2.785983e-01 7.581107e+00 -6.392040e-01 (6 -> 9) < Excitation energies: 2 2.791917e-01 7.597252e+00 9.099852e-01 (6 -> 7) < Excitation energies: 3 2.837531e-01 7.721375e+00 9.016325e-01 (5 -> 7) < Excitation energies: 4 2.901090e-01 7.894332e+00 8.681948e-01 (6 -> 8) < Excitation energies: 5 2.945450e-01 8.015041e+00 8.255906e-01 (5 -> 8) < Excitation energies: 6 3.063580e-01 8.336493e+00 5.971350e-01 (5 -> 13) < Excitation energies: 7 3.213008e-01 8.743109e+00 9.389993e-01 (4 -> 7) < Excitation energies: 8 3.312464e-01 9.013745e+00 7.350071e-01 (6 -> 10) < Excitation energies: 9 3.371295e-01 9.173834e+00 7.239406e-01 (6 -> 11) < Excitation energies: 10 3.403786e-01 9.262247e+00 8.912045e-01 (5 -> 11) < Excitation energies: 11 3.507145e-01 9.543505e+00 6.572894e-01 (5 -> 10) < Excitation energies: 12 3.544757e-01 9.645853e+00 -6.196280e-01 (5 -> 9) < Excitation energies: 13 3.573234e-01 9.723342e+00 7.046009e-01 (5 -> 12) < Excitation energies: 14 3.660205e-01 9.960004e+00 6.201068e-01 (6 -> 12) < Excitation energies: 15 3.672502e-01 9.993465e+00 6.640480e-01 (6 -> 13) < Excitation energies: 16 3.991692e-01 1.086203e+01 9.031849e-01 (4 -> 8) < Excitation energies: 17 4.017391e-01 1.093196e+01 9.524909e-01 (4 -> 9) < Excitation energies: 18 4.075165e-01 1.108918e+01 9.358027e-01 (4 -> 10) < Excitation energies: 19 4.145989e-01 1.128190e+01 9.606592e-01 (4 -> 12) < Excitation energies: 20 4.178513e-01 1.137040e+01 8.648788e-01 (4 -> 13) < Excitation energies: 21 4.189907e-01 1.140141e+01 8.251320e-01 (4 -> 11) < Excitation energies: 22 4.282025e-01 1.165208e+01 8.721775e-01 (3 -> 7) < Excitation energies: 23 4.341316e-01 1.181342e+01 8.509658e-01 (2 -> 7) < Excitation energies: 24 4.744134e-01 1.290955e+01 8.918959e-01 (3 -> 8) < Excitation energies: 25 4.770106e-01 1.298022e+01 8.698934e-01 (3 -> 9) < Excitation energies: 26 4.806770e-01 1.307999e+01 8.767263e-01 (2 -> 8) < Excitation energies: 27 4.827473e-01 1.313633e+01 8.723530e-01 (3 -> 10) < Excitation energies: 28 4.852658e-01 1.320486e+01 8.755564e-01 (2 -> 9) < Excitation energies: 29 4.895421e-01 1.332122e+01 8.844825e-01 (2 -> 10) < Excitation energies: 30 4.944626e-01 1.345512e+01 -8.751312e-01 (3 -> 11) < Excitation energies: 31 4.970338e-01 1.352509e+01 7.248230e-01 (3 -> 12) < Excitation energies: 32 4.978551e-01 1.354744e+01 8.231318e-01 (2 -> 11) < Excitation energies: 33 5.073180e-01 1.380494e+01 -7.408111e-01 (2 -> 12) < Excitation energies: 34 5.152458e-01 1.402066e+01 7.104975e-01 (3 -> 13) < Excitation energies: 35 5.155313e-01 1.402843e+01 -7.855257e-01 (2 -> 13) < Excitation energies: 36 7.254056e-01 1.973945e+01 9.894173e-01 (1 -> 7) < Excitation energies: 37 7.454625e-01 2.028523e+01 9.789470e-01 (1 -> 8) < Excitation energies: 38 7.498497e-01 2.040461e+01 9.842714e-01 (1 -> 9) < Excitation energies: 39 7.531103e-01 2.049334e+01 9.708645e-01 (1 -> 10) < Excitation energies: 40 7.742337e-01 2.106814e+01 9.736832e-01 (1 -> 11) < Excitation energies: 41 7.770400e-01 2.114450e+01 9.848229e-01 (1 -> 12) < Excitation energies: 42 7.811235e-01 2.125562e+01 9.831512e-01 (1 -> 13) < Excitation energies: 43 1.131953e+00 3.080225e+01 9.019050e-01 (0 -> 7) < Excitation energies: 44 1.188856e+00 3.235067e+01 9.883694e-01 (0 -> 8) < Excitation energies: 45 1.193239e+00 3.246995e+01 9.914916e-01 (0 -> 9) < Excitation energies: 46 1.196986e+00 3.257190e+01 9.813250e-01 (0 -> 10) < Excitation energies: 47 1.206733e+00 3.283714e+01 9.125373e-01 (0 -> 11) < Excitation energies: 48 1.218160e+00 3.314809e+01 9.936656e-01 (0 -> 12) < Excitation energies: 49 1.223485e+00 3.329300e+01 9.936152e-01 (0 -> 13) > Excitation energies: 1 -5.248991e-02 -1.428335e+00 1.336071e-03 (6 -> 7) > Excitation energies: 2 -3.473704e-02 -9.452505e-01 2.885118e-02 (6 -> 7) > Excitation energies: 3 -1.892448e-02 -5.149654e-01 2.741424e-02 (6 -> 8) > Excitation energies: 4 2.728481e-02 7.424635e-01 9.774370e-01 (6 -> 7) > Excitation energies: 5 5.885606e-02 1.601568e+00 9.299824e-01 (6 -> 8) > Excitation energies: 6 5.996373e-02 1.631709e+00 9.302553e-01 (6 -> 9) > Excitation energies: 7 9.494231e-02 2.583532e+00 1.972839e-02 (6 -> 7) > Excitation energies: 8 9.766076e-02 2.657506e+00 7.639055e-02 (6 -> 7) > Excitation energies: 9 1.591455e-01 4.330605e+00 8.533950e-02 (6 -> 11) > Excitation energies: 10 2.087677e-01 5.680905e+00 4.637329e-02 (6 -> 8) > Excitation energies: 11 2.103196e-01 5.723133e+00 4.830732e-02 (6 -> 9) > Excitation energies: 12 2.126192e-01 5.785709e+00 1.793362e-01 (6 -> 10) > Excitation energies: 13 2.671299e-01 7.269032e+00 9.301927e-01 (5 -> 11) > Excitation energies: 14 2.803476e-01 7.628708e+00 7.751031e-02 (5 -> 11) > Excitation energies: 15 2.833654e-01 7.710828e+00 1.582211e-01 (5 -> 11) > Excitation energies: 16 3.159170e-01 8.596607e+00 7.437450e-02 (5 -> 12) > Excitation energies: 17 3.177919e-01 8.647627e+00 9.796833e-02 (5 -> 12) > Excitation energies: 18 3.178518e-01 8.649258e+00 3.050795e-02 (5 -> 12) > Excitation energies: 19 3.197285e-01 8.700324e+00 1.093276e-01 (5 -> 12) > Excitation energies: 20 3.217470e-01 8.755252e+00 6.370417e-01 (5 -> 13) > Excitation energies: 21 3.223506e-01 8.771676e+00 8.624014e-01 (5 -> 12) > Excitation energies: 22 3.480887e-01 9.472053e+00 4.854054e-01 (6 -> 11) > Excitation energies: 23 3.686753e-01 1.003225e+01 8.100569e-01 (6 -> 12) > Excitation energies: 24 3.692456e-01 1.004777e+01 4.370416e-01 (6 -> 12) > Excitation energies: 25 3.869782e-01 1.053030e+01 8.894984e-01 (6 -> 13) > Excitation energies: 26 4.213430e-01 1.146542e+01 6.034186e-01 (6 -> 11) > Excitation energies: 27 5.119698e-01 1.393152e+01 2.776733e-01 (4 -> 11) > Excitation energies: 28 5.551706e-01 1.510708e+01 1.434633e-01 (4 -> 10) > Excitation energies: 29 5.779666e-01 1.572740e+01 9.248022e-01 (4 -> 11) > Excitation energies: 30 5.856265e-01 1.593584e+01 8.803702e-02 (4 -> 11) > Excitation energies: 31 5.865269e-01 1.596034e+01 8.420800e-02 (4 -> 11) > Excitation energies: 32 6.190257e-01 1.684468e+01 9.268086e-01 (4 -> 12) > Excitation energies: 33 6.357439e-01 1.729961e+01 9.297049e-01 (4 -> 13) > Excitation energies: 34 7.133370e-01 1.941104e+01 7.513181e-01 (3 -> 11) > Excitation energies: 35 7.186878e-01 1.955665e+01 7.501753e-01 (2 -> 11) > Excitation energies: 36 7.836080e-01 2.132323e+01 8.048205e-01 (3 -> 12) > Excitation energies: 37 7.871938e-01 2.142081e+01 8.037911e-01 (2 -> 12) > Excitation energies: 38 8.006449e-01 2.178683e+01 7.450684e-01 (3 -> 13) > Excitation energies: 39 8.062894e-01 2.194043e+01 7.437469e-01 (2 -> 13) > Excitation energies: 40 9.002176e-01 2.449636e+01 9.454886e-01 (1 -> 11) > Excitation energies: 41 9.343482e-01 2.542511e+01 9.474750e-01 (1 -> 12) > Excitation energies: 42 9.519354e-01 2.590369e+01 9.351550e-01 (1 -> 13) > Excitation energies: 43 1.009389e+00 2.746708e+01 9.745559e-01 (0 -> 7) > Excitation energies: 44 1.053317e+00 2.866243e+01 9.927655e-01 (0 -> 8) > Excitation energies: 45 1.055005e+00 2.870839e+01 9.949754e-01 (0 -> 9) > Excitation energies: 46 1.078577e+00 2.934981e+01 9.838036e-01 (0 -> 10) > Excitation energies: 47 1.425689e+00 3.879529e+01 9.858901e-01 (0 -> 11) > Excitation energies: 48 1.483453e+00 4.036713e+01 9.792052e-01 (0 -> 12) > Excitation energies: 49 1.501613e+00 4.086130e+01 9.780881e-01 (0 -> 13) < Total dipole moment: 0 -1.966020e-02 -3.375670e-02 -1.470642e-02 4.174107e-02 -4.997125e-02 -8.580099e-02 -3.738000e-02 1.060952e-01 < Total dipole moment: 1 -1.964944e-02 -2.163966e-02 3.906828e-03 2.948963e-02 -4.994390e-02 -5.500253e-02 9.930168e-03 7.495519e-02 < Total dipole moment: 2 -7.462658e-03 -3.608447e-02 -1.061815e-02 3.834743e-02 -1.896819e-02 -9.171760e-02 -2.698865e-02 9.746947e-02 < Total dipole moment: 3 -6.840871e-02 -3.949874e-02 -2.067121e-02 8.165293e-02 -1.738776e-01 -1.003958e-01 -5.254098e-02 2.075411e-01 < Total dipole moment: 4 4.241456e-02 -6.024512e-02 -3.958871e-02 8.364052e-02 1.078071e-01 -1.531279e-01 -1.006245e-01 2.125930e-01 < Total dipole moment: 5 -2.887765e-03 -5.850675e-02 -4.285083e-02 7.257805e-02 -7.339969e-03 -1.487094e-01 -1.089160e-01 1.844750e-01 < Total dipole moment: 6 4.711983e-03 -2.535290e-02 -1.312276e-02 2.893405e-02 1.197667e-02 -6.444065e-02 -3.335474e-02 7.354303e-02 < Total dipole moment: 7 -6.505763e-02 -5.246144e-02 -2.666945e-02 8.772660e-02 -1.653600e-01 -1.333437e-01 -6.778699e-02 2.229788e-01 < Total dipole moment: 8 2.797304e-02 -9.109355e-03 -4.576268e-03 2.977270e-02 7.110039e-02 -2.315368e-02 -1.163172e-02 7.567467e-02 < Total dipole moment: 9 -1.554293e-02 -3.282424e-02 6.253942e-03 3.685275e-02 -3.950619e-02 -8.343090e-02 1.589594e-02 9.367035e-02 < Total dipole moment: 10 -3.109083e-02 -3.289023e-02 -1.596505e-02 4.799261e-02 -7.902503e-02 -8.359865e-02 -4.057913e-02 1.219851e-01 < Total dipole moment: 11 -1.979162e-02 -1.389135e-02 2.835094e-03 2.434574e-02 -5.030528e-02 -3.530829e-02 7.206091e-03 6.188072e-02 < Total dipole moment: 12 -1.771785e-02 -2.063870e-02 7.409639e-03 2.819186e-02 -4.503429e-02 -5.245835e-02 1.883343e-02 7.165657e-02 < Total dipole moment: 13 2.140860e-02 -1.054080e-02 1.852157e-03 2.393464e-02 5.441523e-02 -2.679205e-02 4.707715e-03 6.083580e-02 < Total dipole moment: 14 2.364621e-02 -1.966293e-02 -8.899326e-03 3.201518e-02 6.010268e-02 -4.997819e-02 -2.261983e-02 8.137450e-02 < Total dipole moment: 15 2.885033e-02 -1.750448e-02 -4.352191e-03 3.402484e-02 7.333023e-02 -4.449196e-02 -1.106217e-02 8.648253e-02 < Total dipole moment: 16 1.350222e-03 -7.604442e-02 -5.743914e-02 9.530913e-02 3.431924e-03 -1.932857e-01 -1.459958e-01 2.422517e-01 < Total dipole moment: 17 -9.302536e-02 -5.489998e-02 1.631315e-02 1.092421e-01 -2.364469e-01 -1.395419e-01 4.146389e-02 2.776659e-01 < Total dipole moment: 18 6.383669e-03 -8.406630e-03 -3.005314e-02 3.185301e-02 1.622567e-02 -2.136753e-02 -7.638748e-02 8.096228e-02 < Total dipole moment: 19 3.453601e-02 -2.587153e-02 -8.554471e-03 4.399149e-02 8.778179e-02 -6.575888e-02 -2.174330e-02 1.118152e-01 < Total dipole moment: 20 -3.440002e-02 -3.004824e-02 -1.713832e-02 4.878504e-02 -8.743614e-02 -7.637503e-02 -4.356127e-02 1.239992e-01 < Total dipole moment: 21 -2.884438e-02 -4.030845e-02 -1.704255e-02 5.241391e-02 -7.331511e-02 -1.024539e-01 -4.331784e-02 1.332229e-01 < Total dipole moment: 22 -9.901253e-02 -5.771496e-02 -1.465834e-02 1.155395e-01 -2.516648e-01 -1.466968e-01 -3.725778e-02 2.936721e-01 < Total dipole moment: 23 -5.253764e-02 -2.942128e-02 -2.793829e-02 6.638045e-02 -1.335374e-01 -7.478145e-02 -7.101208e-02 1.687223e-01 < Total dipole moment: 24 -3.382147e-02 -8.247858e-02 -4.704861e-02 1.007977e-01 -8.596563e-02 -2.096397e-01 -1.195857e-01 2.562023e-01 < Total dipole moment: 25 -1.038363e-01 -5.080361e-02 2.070339e-02 1.174377e-01 -2.639256e-01 -1.291299e-01 5.262277e-02 2.984970e-01 < Total dipole moment: 26 -1.908045e-03 -5.888262e-02 -5.767639e-02 8.244616e-02 -4.849768e-03 -1.496647e-01 -1.465988e-01 2.095573e-01 < Total dipole moment: 27 -3.656435e-02 -1.681848e-02 -1.544499e-02 4.310870e-02 -9.293732e-02 -4.274831e-02 -3.925725e-02 1.095714e-01 < Total dipole moment: 28 -7.678532e-02 -3.162944e-02 9.273089e-03 8.356074e-02 -1.951688e-01 -8.039404e-02 2.356985e-02 2.123903e-01 < Total dipole moment: 29 -5.277660e-03 6.606571e-03 -2.612222e-02 2.745670e-02 -1.341448e-02 1.679223e-02 -6.639606e-02 6.978800e-02 < Total dipole moment: 30 -7.140569e-02 -5.255836e-02 -9.058301e-03 8.912467e-02 -1.814952e-01 -1.335901e-01 -2.302391e-02 2.265324e-01 < Total dipole moment: 31 -1.563851e-02 -2.690677e-02 -7.043684e-03 3.190848e-02 -3.974913e-02 -6.839021e-02 -1.790326e-02 8.110327e-02 < Total dipole moment: 32 -2.337427e-02 -2.744284e-02 -2.183069e-02 4.214315e-02 -5.941148e-02 -6.975275e-02 -5.548810e-02 1.071172e-01 < Total dipole moment: 33 -8.720850e-03 -1.579772e-02 -7.507950e-03 1.954458e-02 -2.216619e-02 -4.015381e-02 -1.908331e-02 4.967737e-02 < Total dipole moment: 34 -2.967683e-02 -2.219830e-02 -8.566884e-03 3.803775e-02 -7.543099e-02 -5.642245e-02 -2.177485e-02 9.668233e-02 < Total dipole moment: 35 -2.124371e-02 -1.306025e-02 -1.389533e-02 2.854725e-02 -5.399613e-02 -3.319584e-02 -3.531841e-02 7.255988e-02 < Total dipole moment: 36 -3.994313e-02 -5.033232e-02 -2.314765e-02 6.829795e-02 -1.015253e-01 -1.279320e-01 -5.883546e-02 1.735961e-01 < Total dipole moment: 37 3.100241e-02 -8.322177e-02 -6.259910e-02 1.086539e-01 7.880027e-02 -2.115287e-01 -1.591111e-01 2.761706e-01 < Total dipole moment: 38 -6.989257e-02 -5.171105e-02 2.319516e-02 8.998344e-02 -1.776492e-01 -1.314364e-01 5.895623e-02 2.287151e-01 < Total dipole moment: 39 4.003464e-02 -1.432479e-03 -2.606968e-02 4.779595e-02 1.017579e-01 -3.640999e-03 -6.626254e-02 1.214852e-01 < Total dipole moment: 40 3.942823e-03 -4.056181e-02 -1.360260e-02 4.296320e-02 1.002166e-02 -1.030978e-01 -3.457436e-02 1.092016e-01 < Total dipole moment: 41 6.912005e-02 -2.022023e-02 -3.060499e-03 7.208194e-02 1.756857e-01 -5.139472e-02 -7.779014e-03 1.832141e-01 < Total dipole moment: 42 -4.520003e-03 -2.317184e-02 -1.092435e-02 2.601357e-02 -1.148870e-02 -5.889695e-02 -2.776692e-02 6.611991e-02 < Total dipole moment: 43 -8.604652e-02 -7.431432e-02 -3.352721e-02 1.185356e-01 -2.187085e-01 -1.888882e-01 -8.521768e-02 3.012876e-01 < Total dipole moment: 44 -2.023383e-02 -1.101656e-01 -7.574035e-02 1.352127e-01 -5.142927e-02 -2.800132e-01 -1.925128e-01 3.436765e-01 < Total dipole moment: 45 -1.243707e-01 -7.828676e-02 1.162018e-02 1.474175e-01 -3.161189e-01 -1.989851e-01 2.953555e-02 3.746980e-01 < Total dipole moment: 46 -1.217313e-02 -2.705859e-02 -3.887167e-02 4.890152e-02 -3.094102e-02 -6.877608e-02 -9.880195e-02 1.242953e-01 < Total dipole moment: 47 -5.600944e-02 -6.905492e-02 -2.697082e-02 9.291429e-02 -1.423618e-01 -1.755201e-01 -6.855301e-02 2.361646e-01 < Total dipole moment: 48 1.819695e-02 -4.593533e-02 -1.533264e-02 5.173271e-02 4.625205e-02 -1.167560e-01 -3.897168e-02 1.314915e-01 < Total dipole moment: 49 -5.767088e-02 -4.937116e-02 -2.274228e-02 7.925057e-02 -1.465848e-01 -1.254890e-01 -5.780512e-02 2.014349e-01 > Total dipole moment: 0 6.742153e+00 -1.677261e-01 -1.797682e-02 6.744263e+00 1.713685e+01 -4.263173e-01 -4.569252e-02 1.714221e+01 > Total dipole moment: 1 6.742155e+00 -1.677261e-01 -1.797681e-02 6.744265e+00 1.713685e+01 -4.263173e-01 -4.569250e-02 1.714221e+01 > Total dipole moment: 2 6.743089e+00 -1.677374e-01 -1.797310e-02 6.745199e+00 1.713923e+01 -4.263460e-01 -4.568307e-02 1.714459e+01 > Total dipole moment: 3 6.743121e+00 -1.677515e-01 -1.798200e-02 6.745231e+00 1.713931e+01 -4.263820e-01 -4.570570e-02 1.714467e+01 > Total dipole moment: 4 7.813464e+00 -1.806365e-01 -1.369133e-02 7.815563e+00 1.985985e+01 -4.591323e-01 -3.479991e-02 1.986518e+01 > Total dipole moment: 5 7.878087e+00 -1.997394e-01 -2.467297e-02 7.880658e+00 2.002410e+01 -5.076870e-01 -6.271244e-02 2.003064e+01 > Total dipole moment: 6 7.872736e+00 -2.005054e-01 -2.069561e-02 7.875316e+00 2.001050e+01 -5.096339e-01 -5.260300e-02 2.001706e+01 > Total dipole moment: 7 6.742619e+00 -1.677529e-01 -1.797716e-02 6.744729e+00 1.713803e+01 -4.263854e-01 -4.569339e-02 1.714340e+01 > Total dipole moment: 8 6.748704e+00 -1.681284e-01 -1.797314e-02 6.750822e+00 1.715350e+01 -4.273397e-01 -4.568318e-02 1.715888e+01 > Total dipole moment: 9 6.738326e+00 -1.705852e-01 -1.818040e-02 6.740509e+00 1.712712e+01 -4.335843e-01 -4.620998e-02 1.713267e+01 > Total dipole moment: 10 6.744820e+00 -1.678209e-01 -1.799841e-02 6.746931e+00 1.714362e+01 -4.265584e-01 -4.574741e-02 1.714899e+01 > Total dipole moment: 11 6.745172e+00 -1.678252e-01 -1.798228e-02 6.747283e+00 1.714452e+01 -4.265693e-01 -4.570641e-02 1.714989e+01 > Total dipole moment: 12 6.709270e+00 -1.754275e-01 -1.950697e-02 6.711591e+00 1.705327e+01 -4.458924e-01 -4.958178e-02 1.705917e+01 > Total dipole moment: 13 6.629273e+00 -5.284650e-01 -3.910161e-02 6.650418e+00 1.684993e+01 -1.343224e+00 -9.938640e-02 1.690368e+01 > Total dipole moment: 14 6.741445e+00 -1.700769e-01 -1.812287e-02 6.743614e+00 1.713505e+01 -4.322924e-01 -4.606374e-02 1.714056e+01 > Total dipole moment: 15 6.740696e+00 -1.759250e-01 -1.855731e-02 6.743017e+00 1.713314e+01 -4.471570e-01 -4.716797e-02 1.713904e+01 > Total dipole moment: 16 6.744815e+00 -1.704291e-01 -1.796338e-02 6.746992e+00 1.714361e+01 -4.331875e-01 -4.565837e-02 1.714915e+01 > Total dipole moment: 17 6.745628e+00 -1.721399e-01 -1.795293e-02 6.747848e+00 1.714568e+01 -4.375361e-01 -4.563180e-02 1.715132e+01 > Total dipole moment: 18 6.743589e+00 -1.679385e-01 -1.797752e-02 6.745704e+00 1.714050e+01 -4.268572e-01 -4.569430e-02 1.714587e+01 > Total dipole moment: 19 6.746096e+00 -1.737718e-01 -1.794226e-02 6.748357e+00 1.714687e+01 -4.416839e-01 -4.560470e-02 1.715262e+01 > Total dipole moment: 20 6.584145e+00 5.371538e-02 -2.333991e-02 6.584405e+00 1.673523e+01 1.365309e-01 -5.932415e-02 1.673589e+01 > Total dipole moment: 21 6.860732e+00 -5.434735e-01 -1.686349e-02 6.882244e+00 1.743824e+01 -1.381372e+00 -4.286272e-02 1.749292e+01 > Total dipole moment: 22 6.601775e+00 -1.480011e-01 -2.375511e-02 6.603476e+00 1.678004e+01 -3.761814e-01 -6.037947e-02 1.678437e+01 > Total dipole moment: 23 6.575903e+00 -5.757745e-01 -1.848421e-02 6.601088e+00 1.671428e+01 -1.463473e+00 -4.698217e-02 1.677829e+01 > Total dipole moment: 24 6.689479e+00 -2.826291e-01 -1.836683e-02 6.695472e+00 1.700296e+01 -7.183717e-01 -4.668385e-02 1.701820e+01 > Total dipole moment: 25 6.437264e+00 7.554748e-01 -1.192883e-02 6.481455e+00 1.636190e+01 1.920226e+00 -3.032006e-02 1.647422e+01 > Total dipole moment: 26 6.309520e+00 -1.783126e-01 -3.291650e-02 6.312125e+00 1.603720e+01 -4.532255e-01 -8.366542e-02 1.604383e+01 > Total dipole moment: 27 6.646165e+00 -2.032169e-01 -2.044588e-02 6.649303e+00 1.689287e+01 -5.165260e-01 -5.196826e-02 1.690085e+01 > Total dipole moment: 28 6.689422e+00 -1.896699e-01 -1.896758e-02 6.692138e+00 1.700282e+01 -4.820929e-01 -4.821078e-02 1.700972e+01 > Total dipole moment: 29 5.714907e+00 -5.251479e-01 -4.087475e-02 5.739130e+00 1.452585e+01 -1.334793e+00 -1.038933e-01 1.458742e+01 > Total dipole moment: 30 6.732994e+00 -1.711420e-01 -1.819882e-02 6.735194e+00 1.711357e+01 -4.349997e-01 -4.625679e-02 1.711916e+01 > Total dipole moment: 31 6.733943e+00 -1.707586e-01 -1.817957e-02 6.736133e+00 1.711598e+01 -4.340252e-01 -4.620788e-02 1.712154e+01 > Total dipole moment: 32 6.046112e+00 -6.533774e-01 -1.682740e-02 6.081336e+00 1.536769e+01 -1.660720e+00 -4.277099e-02 1.545722e+01 > Total dipole moment: 33 5.911574e+00 7.344017e-01 -1.069603e-02 5.957027e+00 1.502573e+01 1.866663e+00 -2.718659e-02 1.514125e+01 > Total dipole moment: 34 5.365225e+00 -5.825148e-01 -4.292504e-02 5.396925e+00 1.363704e+01 -1.480605e+00 -1.091046e-01 1.371762e+01 > Total dipole moment: 35 5.372350e+00 -5.826965e-01 -4.250289e-02 5.404025e+00 1.365516e+01 -1.481067e+00 -1.080316e-01 1.373567e+01 > Total dipole moment: 36 5.768092e+00 -6.730906e-01 -1.530050e-02 5.807251e+00 1.466103e+01 -1.710826e+00 -3.888999e-02 1.476056e+01 > Total dipole moment: 37 5.775275e+00 -6.751293e-01 -1.422073e-02 5.814620e+00 1.467929e+01 -1.716008e+00 -3.614549e-02 1.477929e+01 > Total dipole moment: 38 5.635974e+00 8.091142e-01 -8.237463e-03 5.693763e+00 1.432522e+01 2.056564e+00 -2.093755e-02 1.447210e+01 > Total dipole moment: 39 5.644435e+00 8.094482e-01 -7.840195e-03 5.702185e+00 1.434673e+01 2.057413e+00 -1.992779e-02 1.449351e+01 > Total dipole moment: 40 6.082879e+00 -5.525536e-01 -4.073662e-02 6.108059e+00 1.546114e+01 -1.404452e+00 -1.035422e-01 1.552514e+01 > Total dipole moment: 41 6.409648e+00 -6.667797e-01 -1.527510e-02 6.444254e+00 1.629170e+01 -1.694785e+00 -3.882545e-02 1.637966e+01 > Total dipole moment: 42 6.288522e+00 7.290598e-01 -9.349490e-03 6.330649e+00 1.598383e+01 1.853086e+00 -2.376404e-02 1.609091e+01 > Total dipole moment: 43 7.393302e+00 -1.738381e-01 -1.088172e-02 7.395353e+00 1.879190e+01 -4.418524e-01 -2.765859e-02 1.879712e+01 > Total dipole moment: 44 7.459835e+00 -1.853057e-01 -2.163559e-02 7.462167e+00 1.896101e+01 -4.710003e-01 -5.499218e-02 1.896694e+01 > Total dipole moment: 45 7.459918e+00 -1.863631e-01 -1.630988e-02 7.462264e+00 1.896123e+01 -4.736879e-01 -4.145559e-02 1.896719e+01 > Total dipole moment: 46 5.345616e+00 -3.320170e-01 -6.119572e-02 5.356266e+00 1.358720e+01 -8.439031e-01 -1.555440e-01 1.361427e+01 > Total dipole moment: 47 5.714886e+00 -5.910243e-01 -4.304765e-02 5.745527e+00 1.452579e+01 -1.502234e+00 -1.094162e-01 1.460368e+01 > Total dipole moment: 48 6.118024e+00 -6.852613e-01 -1.512925e-02 6.156300e+00 1.555047e+01 -1.741761e+00 -3.845473e-02 1.564776e+01 > Total dipole moment: 49 5.988703e+00 7.985292e-01 -8.451604e-03 6.041712e+00 1.522177e+01 2.029659e+00 -2.148184e-02 1.535650e+01 < Electronic dipole moment: 0 8.026715e-03 -2.242112e-02 -5.620179e-04 2.382122e-02 2.040188e-02 -5.698881e-02 -1.428507e-03 6.054751e-02 < Electronic dipole moment: 1 8.037475e-03 -1.030407e-02 1.805123e-02 2.228501e-02 2.042923e-02 -2.619035e-02 4.588166e-02 5.664286e-02 < Electronic dipole moment: 2 2.022425e-02 -2.474889e-02 3.526249e-03 3.215529e-02 5.140494e-02 -6.290541e-02 8.962834e-03 8.173060e-02 < Electronic dipole moment: 3 -4.072180e-02 -2.816316e-02 -6.526805e-03 4.994024e-02 -1.035045e-01 -7.158363e-02 -1.658949e-02 1.269355e-01 < Electronic dipole moment: 4 7.010148e-02 -4.890954e-02 -2.544431e-02 8.918393e-02 1.781802e-01 -1.243157e-01 -6.467299e-02 2.266830e-01 < Electronic dipole moment: 5 2.479915e-02 -4.717117e-02 -2.870643e-02 6.053244e-02 6.303316e-02 -1.198972e-01 -7.296448e-02 1.538581e-01 < Electronic dipole moment: 6 3.239890e-02 -1.401732e-02 1.021641e-03 3.531596e-02 8.234980e-02 -3.562847e-02 2.596754e-03 8.976425e-02 < Electronic dipole moment: 7 -3.737072e-02 -4.112586e-02 -1.252505e-02 5.696300e-02 -9.498690e-02 -1.045315e-01 -3.183550e-02 1.447855e-01 < Electronic dipole moment: 8 5.565995e-02 2.226229e-03 9.568133e-03 5.652022e-02 1.414735e-01 5.658511e-03 2.431977e-02 1.436601e-01 < Electronic dipole moment: 9 1.214399e-02 -2.148865e-02 2.039834e-02 3.202079e-02 3.086694e-02 -5.461872e-02 5.184743e-02 8.138874e-02 < Electronic dipole moment: 10 -3.403922e-03 -2.155465e-02 -1.820652e-03 2.189759e-02 -8.651908e-03 -5.478646e-02 -4.627638e-03 5.565813e-02 < Electronic dipole moment: 11 7.895298e-03 -2.555762e-03 1.697949e-02 1.889897e-02 2.006785e-02 -6.496100e-03 4.315758e-02 4.803639e-02 < Electronic dipole moment: 12 9.969064e-03 -9.303115e-03 2.155404e-02 2.550503e-02 2.533884e-02 -2.364616e-02 5.478492e-02 6.482735e-02 < Electronic dipole moment: 13 4.909551e-02 7.947843e-04 1.599656e-02 5.164195e-02 1.247884e-01 2.020141e-03 4.065920e-02 1.312608e-01 < Electronic dipole moment: 14 5.133312e-02 -8.327344e-03 5.245075e-03 5.226801e-02 1.304758e-01 -2.116600e-02 1.333165e-02 1.328521e-01 < Electronic dipole moment: 15 5.653724e-02 -6.168895e-03 9.792210e-03 5.770964e-02 1.437034e-01 -1.567977e-02 2.488932e-02 1.466833e-01 < Electronic dipole moment: 16 2.903714e-02 -6.470883e-02 -4.329474e-02 8.309526e-02 7.380505e-02 -1.644735e-01 -1.100443e-01 2.112071e-01 < Electronic dipole moment: 17 -6.533845e-02 -4.356440e-02 3.045755e-02 8.422964e-02 -1.660738e-01 -1.107297e-01 7.741538e-02 2.140904e-01 < Electronic dipole moment: 18 3.407058e-02 2.928954e-03 -1.590874e-02 3.771566e-02 8.659880e-02 7.444660e-03 -4.043600e-02 9.586368e-02 < Electronic dipole moment: 19 6.222292e-02 -1.453595e-02 5.589931e-03 6.414229e-02 1.581549e-01 -3.694670e-02 1.420819e-02 1.630335e-01 < Electronic dipole moment: 20 -6.713104e-03 -1.871266e-02 -2.993917e-03 2.010455e-02 -1.706301e-02 -4.756284e-02 -7.609781e-03 5.110068e-02 < Electronic dipole moment: 21 -1.157467e-03 -2.897287e-02 -2.898147e-03 2.914045e-02 -2.941987e-03 -7.364170e-02 -7.366356e-03 7.406766e-02 < Electronic dipole moment: 22 -7.132562e-02 -4.637938e-02 -5.139348e-04 8.508028e-02 -1.812917e-01 -1.178846e-01 -1.306292e-03 2.162526e-01 < Electronic dipole moment: 23 -2.485073e-02 -1.808570e-02 -1.379389e-02 3.368861e-02 -6.316426e-02 -4.596926e-02 -3.506059e-02 8.562793e-02 < Electronic dipole moment: 24 -6.134560e-03 -7.114299e-02 -3.290421e-02 7.862344e-02 -1.559250e-02 -1.808275e-01 -8.363418e-02 1.998409e-01 < Electronic dipole moment: 25 -7.614940e-02 -3.946802e-02 3.484779e-02 9.257875e-02 -1.935525e-01 -1.003177e-01 8.857426e-02 2.353118e-01 < Electronic dipole moment: 26 2.577887e-02 -4.754703e-02 -4.353198e-02 6.942841e-02 6.552336e-02 -1.208525e-01 -1.106473e-01 1.764695e-01 < Electronic dipole moment: 27 -8.877433e-03 -5.482892e-03 -1.300586e-03 1.051487e-02 -2.256419e-02 -1.393612e-02 -3.305760e-03 2.672613e-02 < Electronic dipole moment: 28 -4.909840e-02 -2.029386e-02 2.341749e-02 5.805922e-02 -1.247957e-01 -5.158186e-02 5.952134e-02 1.475718e-01 < Electronic dipole moment: 29 2.240925e-02 1.794216e-02 -1.197781e-02 3.110568e-02 5.695865e-02 4.560442e-02 -3.044457e-02 7.906278e-02 < Electronic dipole moment: 30 -4.371877e-02 -4.122278e-02 5.086100e-03 6.030354e-02 -1.111221e-01 -1.047779e-01 1.292758e-02 1.532763e-01 < Electronic dipole moment: 31 1.204841e-02 -1.557119e-02 7.100717e-03 2.092955e-02 3.062400e-02 -3.957802e-02 1.804823e-02 5.319763e-02 < Electronic dipole moment: 32 4.312642e-03 -1.610726e-02 -7.686292e-03 1.836087e-02 1.096165e-02 -4.094057e-02 -1.953661e-02 4.666869e-02 < Electronic dipole moment: 33 1.896606e-02 -4.462138e-03 6.636451e-03 2.058312e-02 4.820693e-02 -1.134162e-02 1.686818e-02 5.231708e-02 < Electronic dipole moment: 34 -1.989918e-03 -1.086271e-02 5.577517e-03 1.237202e-02 -5.057868e-03 -2.761026e-02 1.417664e-02 3.144655e-02 < Electronic dipole moment: 35 6.443205e-03 -1.724662e-03 2.490705e-04 6.674683e-03 1.637700e-02 -4.383655e-03 6.330743e-04 1.696536e-02 < Electronic dipole moment: 36 -1.225622e-02 -3.899673e-02 -9.003246e-03 4.185712e-02 -3.115222e-02 -9.911983e-02 -2.288397e-02 1.063902e-01 < Electronic dipole moment: 37 5.868932e-02 -7.188619e-02 -4.845470e-02 1.046896e-01 1.491734e-01 -1.827165e-01 -1.231596e-01 2.660945e-01 < Electronic dipole moment: 38 -4.220565e-02 -4.037547e-02 3.733956e-02 6.932343e-02 -1.072761e-01 -1.026242e-01 9.490772e-02 1.762026e-01 < Electronic dipole moment: 39 6.772155e-02 9.903105e-03 -1.192528e-02 6.947296e-02 1.721310e-01 2.517119e-02 -3.031105e-02 1.765827e-01 < Electronic dipole moment: 40 3.162974e-02 -2.922622e-02 5.418035e-04 4.306862e-02 8.039479e-02 -7.428566e-02 1.377127e-03 1.094695e-01 < Electronic dipole moment: 41 9.680697e-02 -8.884649e-03 1.108390e-02 9.784364e-02 2.460588e-01 -2.258253e-02 2.817247e-02 2.486938e-01 < Electronic dipole moment: 42 2.316691e-02 -1.183625e-02 3.220055e-03 2.621395e-02 5.888442e-02 -3.008476e-02 8.184566e-03 6.662924e-02 < Electronic dipole moment: 43 -5.835961e-02 -6.297873e-02 -1.938281e-02 8.802191e-02 -1.483354e-01 -1.600760e-01 -4.926619e-02 2.237294e-01 < Electronic dipole moment: 44 7.453086e-03 -9.883005e-02 -6.159595e-02 1.166919e-01 1.894386e-02 -2.512010e-01 -1.565613e-01 2.966012e-01 < Electronic dipole moment: 45 -9.668381e-02 -6.695117e-02 2.576458e-02 1.203912e-01 -2.457458e-01 -1.701729e-01 6.548704e-02 3.060039e-01 < Electronic dipole moment: 46 1.551378e-02 -1.572300e-02 -2.472727e-02 3.315612e-02 3.943210e-02 -3.996390e-02 -6.285046e-02 8.427446e-02 < Electronic dipole moment: 47 -2.832253e-02 -5.771934e-02 -1.282642e-02 6.556070e-02 -7.198870e-02 -1.467080e-01 -3.260152e-02 1.666387e-01 < Electronic dipole moment: 48 4.588387e-02 -3.459974e-02 -1.188236e-03 5.747942e-02 1.166252e-01 -8.794379e-02 -3.020195e-03 1.460981e-01 < Electronic dipole moment: 49 -2.998396e-02 -3.803557e-02 -8.597879e-03 4.919011e-02 -7.621165e-02 -9.667680e-02 -2.185363e-02 1.250288e-01 > Electronic dipole moment: 0 6.769840e+00 -1.563905e-01 -3.832416e-03 6.771647e+00 1.720722e+01 -3.975051e-01 -9.741032e-03 1.721181e+01 > Electronic dipole moment: 1 6.769842e+00 -1.563905e-01 -3.832408e-03 6.771649e+00 1.720722e+01 -3.975051e-01 -9.741011e-03 1.721182e+01 > Electronic dipole moment: 2 6.770776e+00 -1.564018e-01 -3.828697e-03 6.772583e+00 1.720960e+01 -3.975338e-01 -9.731579e-03 1.721419e+01 > Electronic dipole moment: 3 6.770808e+00 -1.564159e-01 -3.837603e-03 6.772615e+00 1.720968e+01 -3.975698e-01 -9.754215e-03 1.721427e+01 > Electronic dipole moment: 4 7.841151e+00 -1.693009e-01 4.530662e-04 7.842978e+00 1.993022e+01 -4.303201e-01 1.151580e-03 1.993487e+01 > Electronic dipole moment: 5 7.905774e+00 -1.884038e-01 -1.052857e-02 7.908026e+00 2.009448e+01 -4.788748e-01 -2.676096e-02 2.010020e+01 > Electronic dipole moment: 6 7.900423e+00 -1.891698e-01 -6.551208e-03 7.902690e+00 2.008088e+01 -4.808217e-01 -1.665151e-02 2.008664e+01 > Electronic dipole moment: 7 6.770306e+00 -1.564173e-01 -3.832759e-03 6.772114e+00 1.720840e+01 -3.975732e-01 -9.741902e-03 1.721300e+01 > Electronic dipole moment: 8 6.776391e+00 -1.567928e-01 -3.828741e-03 6.778206e+00 1.722387e+01 -3.985276e-01 -9.731690e-03 1.722848e+01 > Electronic dipole moment: 9 6.766013e+00 -1.592496e-01 -4.036000e-03 6.767888e+00 1.719749e+01 -4.047721e-01 -1.025849e-02 1.720226e+01 > Electronic dipole moment: 10 6.772506e+00 -1.564854e-01 -3.854012e-03 6.774315e+00 1.721400e+01 -3.977462e-01 -9.795924e-03 1.721860e+01 > Electronic dipole moment: 11 6.772859e+00 -1.564896e-01 -3.837881e-03 6.774667e+00 1.721489e+01 -3.977571e-01 -9.754923e-03 1.721949e+01 > Electronic dipole moment: 12 6.736956e+00 -1.640919e-01 -5.362570e-03 6.738957e+00 1.712364e+01 -4.170802e-01 -1.363030e-02 1.712872e+01 > Electronic dipole moment: 13 6.656960e+00 -5.171294e-01 -2.495721e-02 6.677062e+00 1.692031e+01 -1.314412e+00 -6.343492e-02 1.697140e+01 > Electronic dipole moment: 14 6.769132e+00 -1.587413e-01 -3.978465e-03 6.770994e+00 1.720542e+01 -4.034803e-01 -1.011225e-02 1.721015e+01 > Electronic dipole moment: 15 6.768383e+00 -1.645895e-01 -4.412904e-03 6.770386e+00 1.720352e+01 -4.183448e-01 -1.121649e-02 1.720861e+01 > Electronic dipole moment: 16 6.772502e+00 -1.590935e-01 -3.818980e-03 6.774372e+00 1.721399e+01 -4.043754e-01 -9.706880e-03 1.721874e+01 > Electronic dipole moment: 17 6.773315e+00 -1.608043e-01 -3.808526e-03 6.775225e+00 1.721605e+01 -4.087240e-01 -9.680310e-03 1.722091e+01 > Electronic dipole moment: 18 6.771276e+00 -1.566029e-01 -3.833118e-03 6.773088e+00 1.721087e+01 -3.980450e-01 -9.742816e-03 1.721547e+01 > Electronic dipole moment: 19 6.773783e+00 -1.624362e-01 -3.797864e-03 6.775731e+00 1.721724e+01 -4.128718e-01 -9.653209e-03 1.722219e+01 > Electronic dipole moment: 20 6.611832e+00 6.505096e-02 -9.195510e-03 6.612158e+00 1.680560e+01 1.653431e-01 -2.337266e-02 1.680643e+01 > Electronic dipole moment: 21 6.888419e+00 -5.321379e-01 -2.719088e-03 6.908943e+00 1.750862e+01 -1.352560e+00 -6.911233e-03 1.756078e+01 > Electronic dipole moment: 22 6.629461e+00 -1.366655e-01 -9.610707e-03 6.630877e+00 1.685041e+01 -3.473692e-01 -2.442798e-02 1.685401e+01 > Electronic dipole moment: 23 6.603590e+00 -5.644389e-01 -4.339805e-03 6.627670e+00 1.678465e+01 -1.434661e+00 -1.103069e-02 1.684586e+01 > Electronic dipole moment: 24 6.717166e+00 -2.712935e-01 -4.222433e-03 6.722643e+00 1.707334e+01 -6.895595e-01 -1.073236e-02 1.708726e+01 > Electronic dipole moment: 25 6.464951e+00 7.668103e-01 2.215573e-03 6.510269e+00 1.643227e+01 1.949038e+00 5.631427e-03 1.654746e+01 > Electronic dipole moment: 26 6.337207e+00 -1.669770e-01 -1.877210e-02 6.339434e+00 1.610758e+01 -4.244133e-01 -4.771394e-02 1.611324e+01 > Electronic dipole moment: 27 6.673852e+00 -1.918813e-01 -6.301481e-03 6.676613e+00 1.696324e+01 -4.877138e-01 -1.601677e-02 1.697026e+01 > Electronic dipole moment: 28 6.717109e+00 -1.783343e-01 -4.823174e-03 6.719478e+00 1.707319e+01 -4.532808e-01 -1.225929e-02 1.707921e+01 > Electronic dipole moment: 29 5.742594e+00 -5.138123e-01 -2.673035e-02 5.765596e+00 1.459622e+01 -1.305981e+00 -6.794177e-02 1.465469e+01 > Electronic dipole moment: 30 6.760681e+00 -1.598064e-01 -4.054417e-03 6.762571e+00 1.718394e+01 -4.061875e-01 -1.030530e-02 1.718874e+01 > Electronic dipole moment: 31 6.761630e+00 -1.594230e-01 -4.035173e-03 6.763511e+00 1.718635e+01 -4.052130e-01 -1.025639e-02 1.719113e+01 > Electronic dipole moment: 32 6.073798e+00 -6.420418e-01 -2.682997e-03 6.107639e+00 1.543806e+01 -1.631908e+00 -6.819498e-03 1.552407e+01 > Electronic dipole moment: 33 5.939261e+00 7.457372e-01 3.448374e-03 5.985896e+00 1.509610e+01 1.895475e+00 8.764895e-03 1.521463e+01 > Electronic dipole moment: 34 5.392912e+00 -5.711792e-01 -2.878064e-02 5.423151e+00 1.370742e+01 -1.451793e+00 -7.315310e-02 1.378428e+01 > Electronic dipole moment: 35 5.400037e+00 -5.713609e-01 -2.835849e-02 5.430254e+00 1.372553e+01 -1.452255e+00 -7.208012e-02 1.380233e+01 > Electronic dipole moment: 36 5.795779e+00 -6.617550e-01 -1.156095e-03 5.833436e+00 1.473140e+01 -1.682014e+00 -2.938500e-03 1.482712e+01 > Electronic dipole moment: 37 5.802962e+00 -6.637938e-01 -7.632685e-05 5.840804e+00 1.474966e+01 -1.687196e+00 -1.940035e-04 1.484585e+01 > Electronic dipole moment: 38 5.663661e+00 8.204498e-01 5.906938e-03 5.722781e+00 1.439559e+01 2.085376e+00 1.501394e-02 1.454586e+01 > Electronic dipole moment: 39 5.672122e+00 8.207838e-01 6.304206e-03 5.731204e+00 1.441710e+01 2.086225e+00 1.602370e-02 1.456727e+01 > Electronic dipole moment: 40 6.110566e+00 -5.412181e-01 -2.659222e-02 6.134545e+00 1.553151e+01 -1.375639e+00 -6.759069e-02 1.559246e+01 > Electronic dipole moment: 41 6.437335e+00 -6.554441e-01 -1.130703e-03 6.470617e+00 1.636208e+01 -1.665973e+00 -2.873960e-03 1.644667e+01 > Electronic dipole moment: 42 6.316208e+00 7.403954e-01 4.794911e-03 6.359457e+00 1.605420e+01 1.881898e+00 1.218745e-02 1.616413e+01 > Electronic dipole moment: 43 7.420989e+00 -1.625025e-01 3.262678e-03 7.422768e+00 1.886228e+01 -4.130402e-01 8.292901e-03 1.886680e+01 > Electronic dipole moment: 44 7.487521e+00 -1.739701e-01 -7.491184e-03 7.489546e+00 1.903139e+01 -4.421881e-01 -1.904070e-02 1.903653e+01 > Electronic dipole moment: 45 7.487605e+00 -1.750276e-01 -2.165482e-03 7.489651e+00 1.903160e+01 -4.448758e-01 -5.504106e-03 1.903680e+01 > Electronic dipole moment: 46 5.373303e+00 -3.206814e-01 -4.705132e-02 5.383069e+00 1.365758e+01 -8.150909e-01 -1.195925e-01 1.368240e+01 > Electronic dipole moment: 47 5.742572e+00 -5.796887e-01 -2.890325e-02 5.771829e+00 1.459617e+01 -1.473422e+00 -7.346474e-02 1.467053e+01 > Electronic dipole moment: 48 6.145711e+00 -6.739258e-01 -9.848498e-04 6.182551e+00 1.562084e+01 -1.712949e+00 -2.503239e-03 1.571448e+01 > Electronic dipole moment: 49 6.016390e+00 8.098648e-01 5.692797e-03 6.070656e+00 1.529214e+01 2.058471e+00 1.446965e-02 1.543007e+01 < Transition dipole moment: 0 -> 1 -1.336807e-01 -2.101380e-01 -7.249835e-02 2.593926e-01 -3.397824e-01 -5.341176e-01 -1.842725e-01 6.593103e-01 < Transition dipole moment: 0 -> 2 -3.073844e-02 -4.927661e-02 -1.306558e+00 1.307848e+00 -7.812934e-02 -1.252487e-01 -3.320939e+00 3.324218e+00 < Transition dipole moment: 0 -> 3 1.624995e-01 1.296140e+00 -6.162611e-02 1.307739e+00 4.130325e-01 3.294459e+00 -1.566380e-01 3.323942e+00 < Transition dipole moment: 0 -> 4 -4.555622e-03 -4.980079e-02 -8.575463e-02 9.927099e-02 -1.157924e-02 -1.265810e-01 -2.179666e-01 2.523217e-01 < Transition dipole moment: 0 -> 5 -1.590894e-02 1.018796e-02 1.050956e-02 2.161804e-02 -4.043650e-02 2.589523e-02 2.671264e-02 5.494760e-02 < Transition dipole moment: 0 -> 6 1.812213e-02 5.293359e-03 7.166076e-03 2.019366e-02 4.606187e-02 1.345438e-02 1.821435e-02 5.132718e-02 < Transition dipole moment: 0 -> 7 1.637777e+00 -2.183227e-01 -4.614911e-02 1.652909e+00 4.162814e+00 -5.549211e-01 -1.172994e-01 4.201276e+00 < Transition dipole moment: 0 -> 8 1.833277e-02 -2.548245e-02 5.832708e-01 5.841149e-01 4.659726e-02 -6.476994e-02 1.482527e+00 1.484672e+00 < Transition dipole moment: 0 -> 9 2.930629e-02 1.108569e-01 6.340061e-01 6.442917e-01 7.448917e-02 2.817702e-01 1.611483e+00 1.637627e+00 < Transition dipole moment: 0 -> 10 -9.862987e-02 -7.836764e-01 5.967776e-02 7.921098e-01 -2.506922e-01 -1.991907e+00 1.516858e-01 2.013343e+00 < Transition dipole moment: 0 -> 11 2.080482e-02 3.472196e-01 -4.733268e-02 3.510480e-01 5.288060e-02 8.825444e-01 -1.203077e-01 8.922751e-01 < Transition dipole moment: 0 -> 12 9.134143e-03 4.693809e-02 3.982245e-01 4.010852e-01 2.321668e-02 1.193047e-01 1.012186e+00 1.019457e+00 < Transition dipole moment: 0 -> 13 7.463137e-04 7.852045e-03 -6.060628e-02 6.111737e-02 1.896941e-03 1.995791e-02 -1.540458e-01 1.553449e-01 < Transition dipole moment: 0 -> 14 -5.877794e-03 2.032137e-02 -8.192765e-03 2.268541e-02 -1.493987e-02 5.165178e-02 -2.082394e-02 5.766058e-02 < Transition dipole moment: 0 -> 15 -2.891794e-03 -1.996016e-04 9.729634e-03 1.015225e-02 -7.350210e-03 -5.073369e-04 2.473027e-02 2.580444e-02 < Transition dipole moment: 0 -> 16 7.803082e-03 -5.590237e-02 -9.827365e-02 1.133299e-01 1.983346e-02 -1.420897e-01 -2.497867e-01 2.880560e-01 < Transition dipole moment: 0 -> 17 1.566917e-02 -2.713575e-02 -6.098194e-01 6.106239e-01 3.982708e-02 -6.897222e-02 -1.550007e+00 1.552052e+00 < Transition dipole moment: 0 -> 18 3.689679e-02 -6.816040e-01 5.054005e-02 6.844704e-01 9.378230e-02 -1.732465e+00 1.284600e-01 1.739751e+00 < Transition dipole moment: 0 -> 19 -9.235972e-03 -4.024535e-02 -3.702047e-02 5.545725e-02 -2.347550e-02 -1.022935e-01 -9.409668e-02 1.409583e-01 < Transition dipole moment: 0 -> 20 -1.356847e-01 -1.753505e-02 -2.227847e-02 1.386151e-01 -3.448761e-01 -4.456967e-02 -5.662623e-02 3.523245e-01 < Transition dipole moment: 0 -> 21 3.680421e-01 9.571038e-02 1.496645e-02 3.805778e-01 9.354700e-01 2.432716e-01 3.804093e-02 9.673325e-01 < Transition dipole moment: 0 -> 22 -1.033063e-02 -6.828752e-03 -8.258479e-03 1.488476e-02 -2.625784e-02 -1.735696e-02 -2.099096e-02 3.783330e-02 < Transition dipole moment: 0 -> 23 -1.293021e-02 3.128558e-03 -2.502873e-03 1.353671e-02 -3.286532e-02 7.952003e-03 -6.361671e-03 3.440689e-02 < Transition dipole moment: 0 -> 24 -4.812391e-03 3.789403e-02 7.291661e-01 7.301659e-01 -1.223188e-02 9.631705e-02 1.853356e+00 1.855897e+00 < Transition dipole moment: 0 -> 25 -1.437811e-03 2.744060e-02 -7.451862e-02 7.942341e-02 -3.654551e-03 6.974706e-02 -1.894075e-01 2.018742e-01 < Transition dipole moment: 0 -> 26 -1.576857e-04 6.799598e-01 -9.085901e-03 6.800205e-01 -4.007973e-04 1.728286e+00 -2.309406e-02 1.728440e+00 < Transition dipole moment: 0 -> 27 -9.397685e-04 5.805648e-02 2.431266e-03 5.811497e-02 -2.388654e-03 1.475649e-01 6.179664e-03 1.477135e-01 < Transition dipole moment: 0 -> 28 -1.206316e-03 -2.447200e-02 3.033109e-02 3.899114e-02 -3.066151e-03 -6.220164e-02 7.709395e-02 9.910562e-02 < Transition dipole moment: 0 -> 29 3.590270e-03 -4.527610e-02 7.207376e-03 4.598654e-02 9.125558e-03 -1.150804e-01 1.831933e-02 1.168861e-01 < Transition dipole moment: 0 -> 30 1.444748e-03 -1.860036e-02 -3.000648e-02 3.533341e-02 3.672185e-03 -4.727742e-02 -7.626889e-02 8.980859e-02 < Transition dipole moment: 0 -> 31 5.081358e-02 -3.931744e-02 1.228996e-02 6.541348e-02 1.291553e-01 -9.993499e-02 3.123796e-02 1.662645e-01 < Transition dipole moment: 0 -> 32 2.581251e-02 -2.140422e-02 1.883855e-02 3.846189e-02 6.560886e-02 -5.440411e-02 4.788284e-02 9.776040e-02 < Transition dipole moment: 0 -> 33 -1.643420e-03 -3.442317e-02 8.594005e-02 9.259237e-02 -4.177157e-03 -8.749498e-02 2.184379e-01 2.353464e-01 < Transition dipole moment: 0 -> 34 4.454077e-03 1.482405e-01 -3.867810e-01 4.142398e-01 1.132114e-02 3.767899e-01 -9.830994e-01 1.052893e+00 < Transition dipole moment: 0 -> 35 -9.453780e-03 -4.005347e-01 -1.371335e-01 4.234654e-01 -2.402912e-02 -1.018058e+00 -3.485585e-01 1.076342e+00 < Transition dipole moment: 0 -> 36 -3.923688e-02 -8.619381e-04 -1.267328e-03 3.926680e-02 -9.973021e-02 -2.190828e-03 -3.221227e-03 9.980627e-02 < Transition dipole moment: 0 -> 37 1.133572e+00 -1.797117e-02 -3.855476e-04 1.133715e+00 2.881254e+00 -4.567818e-02 -9.799644e-04 2.881617e+00 < Transition dipole moment: 0 -> 38 -9.002298e-02 3.505065e-03 1.003845e-02 9.064873e-02 -2.288156e-01 8.908989e-03 2.551521e-02 2.304061e-01 < Transition dipole moment: 0 -> 39 -6.761576e-02 4.330706e-03 1.931907e-03 6.778184e-02 -1.718622e-01 1.100756e-02 4.910418e-03 1.722843e-01 < Transition dipole moment: 0 -> 40 -5.098928e-03 4.562064e-03 1.935097e-03 7.110280e-03 -1.296018e-02 1.159561e-02 4.918527e-03 1.807253e-02 < Transition dipole moment: 0 -> 41 1.999519e-02 -1.515048e-03 -7.302518e-02 7.572833e-02 5.082270e-02 -3.850868e-03 -1.856115e-01 1.924823e-01 < Transition dipole moment: 0 -> 42 6.255358e-02 -8.614780e-02 2.707984e-03 1.064975e-01 1.589954e-01 -2.189659e-01 6.883010e-03 2.706898e-01 < Transition dipole moment: 0 -> 43 1.151317e+00 -1.244338e-02 3.549661e-03 1.151390e+00 2.926357e+00 -3.162792e-02 9.022340e-03 2.926542e+00 < Transition dipole moment: 0 -> 44 1.803465e-02 3.295136e-04 -1.135525e-02 2.131429e-02 4.583951e-02 8.375401e-04 -2.886218e-02 5.417552e-02 < Transition dipole moment: 0 -> 45 -7.105230e-02 -3.195237e-02 -3.060497e-01 3.158097e-01 -1.805970e-01 -8.121484e-02 -7.779009e-01 8.027085e-01 < Transition dipole moment: 0 -> 46 -2.887356e-01 -2.793634e-01 3.254629e-02 4.030774e-01 -7.338928e-01 -7.100710e-01 8.272444e-02 1.024521e+00 < Transition dipole moment: 0 -> 47 -8.009493e-01 9.626238e-02 1.159468e-02 8.067965e-01 -2.035810e+00 2.446746e-01 2.947073e-02 2.050673e+00 < Transition dipole moment: 0 -> 48 -5.751664e-04 -6.386832e-03 -1.088079e-02 1.262988e-02 -1.461927e-03 -1.623371e-02 -2.765620e-02 3.210197e-02 < Transition dipole moment: 0 -> 49 -2.760976e-03 5.706382e-03 -4.732383e-03 7.910830e-03 -7.017702e-03 1.450418e-02 -1.202852e-02 2.010733e-02 > Transition dipole moment: 0 -> 1 -1.516345e-03 2.561578e-05 -1.561974e-06 1.516562e-03 -3.854166e-03 6.510883e-05 -3.970143e-06 3.854718e-03 > Transition dipole moment: 0 -> 2 -3.270371e-02 5.078179e-04 -2.593650e-04 3.270868e-02 -8.312456e-02 1.290745e-03 -6.592401e-04 8.313719e-02 > Transition dipole moment: 0 -> 3 -1.011474e-02 -8.807311e-05 -3.970282e-03 1.086641e-02 -2.570912e-02 -2.238595e-04 -1.009145e-02 2.761967e-02 > Transition dipole moment: 0 -> 4 -1.109670e+00 1.934621e-02 -4.672627e-03 1.109849e+00 -2.820501e+00 4.917317e-02 -1.187663e-02 2.820955e+00 > Transition dipole moment: 0 -> 5 4.464995e-02 -8.420952e-02 -1.326693e-01 1.633585e-01 1.134889e-01 -2.140393e-01 -3.372117e-01 4.152160e-01 > Transition dipole moment: 0 -> 6 4.000552e-02 -1.373194e-01 7.474421e-02 1.613808e-01 1.016839e-01 -3.490313e-01 1.899809e-01 4.101892e-01 > Transition dipole moment: 0 -> 7 -2.598551e-02 5.477377e-04 -1.328475e-03 2.602521e-02 -6.604860e-02 1.392211e-03 -3.376646e-03 6.614950e-02 > Transition dipole moment: 0 -> 8 -1.017416e-01 9.339245e-04 8.180047e-04 1.017492e-01 -2.586014e-01 2.373800e-03 2.079161e-03 2.586206e-01 > Transition dipole moment: 0 -> 9 3.773859e-02 1.142814e-04 -9.694941e-04 3.775122e-02 9.592196e-02 2.904744e-04 -2.464209e-03 9.595405e-02 > Transition dipole moment: 0 -> 10 1.144274e-03 -2.063585e-03 -1.003861e-02 1.031220e-02 2.908456e-03 -5.245111e-03 -2.551561e-02 2.621100e-02 > Transition dipole moment: 0 -> 11 4.706901e-03 -7.234251e-03 3.002663e-03 9.138123e-03 1.196375e-02 -1.838764e-02 7.632009e-03 2.322680e-02 > Transition dipole moment: 0 -> 12 -1.870551e-03 -2.467548e-03 -4.430993e-02 4.441799e-02 -4.754467e-03 -6.271883e-03 -1.126246e-01 1.128993e-01 > Transition dipole moment: 0 -> 13 1.312237e-01 6.620423e-01 -2.687734e-02 6.754570e-01 3.335376e-01 1.682744e+00 -6.831541e-02 1.716841e+00 > Transition dipole moment: 0 -> 14 3.248771e-03 6.050028e-02 -6.375925e-03 6.092200e-02 8.257554e-03 1.537764e-01 -1.620599e-02 1.548483e-01 > Transition dipole moment: 0 -> 15 -5.740994e-03 1.309969e-01 -2.788555e-03 1.311523e-01 -1.459216e-02 3.329611e-01 -7.087802e-03 3.333560e-01 > Transition dipole moment: 0 -> 16 2.062341e-02 -9.012901e-03 2.191899e-02 3.141655e-02 5.241948e-02 -2.290851e-02 5.571253e-02 7.985291e-02 > Transition dipole moment: 0 -> 17 -2.972016e-02 9.071011e-03 3.030494e-02 4.340461e-02 -7.554112e-02 2.305621e-02 7.702750e-02 1.103235e-01 > Transition dipole moment: 0 -> 18 1.078763e-02 -4.315064e-03 7.517515e-03 1.383856e-02 2.741943e-02 -1.096780e-02 1.910762e-02 3.517413e-02 > Transition dipole moment: 0 -> 19 1.268207e-02 -7.836218e-03 2.906497e-02 3.266518e-02 3.223461e-02 -1.991768e-02 7.387581e-02 8.302662e-02 > Transition dipole moment: 0 -> 20 -1.284218e-01 2.520648e-01 -1.015160e-01 3.005567e-01 -3.264157e-01 6.406850e-01 -2.580279e-01 7.639390e-01 > Transition dipole moment: 0 -> 21 -7.599189e-02 1.032099e-01 2.507037e-01 2.815660e-01 -1.931522e-01 2.623334e-01 6.372254e-01 7.156695e-01 > Transition dipole moment: 0 -> 22 4.354772e-01 -1.056221e-01 -8.340018e-03 4.481808e-01 1.106873e+00 -2.684646e-01 -2.119822e-02 1.139162e+00 > Transition dipole moment: 0 -> 23 2.687212e-03 -3.134574e-03 1.221773e-01 1.222470e-01 6.830212e-03 -7.967293e-03 3.105438e-01 3.107211e-01 > Transition dipole moment: 0 -> 24 -2.135619e-02 3.870630e-03 8.646386e-02 8.914632e-02 -5.428202e-02 9.838161e-03 2.197692e-01 2.265874e-01 > Transition dipole moment: 0 -> 25 1.284666e-02 -8.868536e-02 -4.876134e-03 8.974356e-02 3.265296e-02 -2.254157e-01 -1.239390e-02 2.281054e-01 > Transition dipole moment: 0 -> 26 2.938026e-01 -1.219901e-01 -9.763409e-03 3.182717e-01 7.467720e-01 -3.100681e-01 -2.481611e-02 8.089663e-01 > Transition dipole moment: 0 -> 27 6.682863e-02 1.927172e-02 1.929838e-03 6.957865e-02 1.698615e-01 4.898384e-02 4.905161e-03 1.768513e-01 > Transition dipole moment: 0 -> 28 4.128762e-03 -3.222535e-03 -8.170408e-02 8.187178e-02 1.049427e-02 -8.190868e-03 -2.076711e-01 2.080973e-01 > Transition dipole moment: 0 -> 29 3.143473e-01 -1.235132e-02 4.796542e-03 3.146265e-01 7.989914e-01 -3.139394e-02 1.219160e-02 7.997008e-01 > Transition dipole moment: 0 -> 30 3.379568e-02 -3.965715e-03 -5.036469e-03 3.439827e-02 8.590008e-02 -1.007984e-02 -1.280143e-02 8.743171e-02 > Transition dipole moment: 0 -> 31 3.187409e-02 -2.595769e-03 6.260461e-03 3.258664e-02 8.101588e-02 -6.597789e-03 1.591251e-02 8.282700e-02 > Transition dipole moment: 0 -> 32 -6.048621e-03 9.988840e-05 8.112342e-02 8.134867e-02 -1.537406e-02 2.538910e-04 2.061952e-01 2.067677e-01 > Transition dipole moment: 0 -> 33 6.717345e-02 -6.980622e-02 -6.122737e-04 9.687908e-02 1.707379e-01 -1.774298e-01 -1.556245e-03 2.462421e-01 > Transition dipole moment: 0 -> 34 -4.966549e-04 5.216010e-03 -1.224527e-01 1.225648e-01 -1.262371e-03 1.325778e-02 -3.112438e-01 3.115286e-01 > Transition dipole moment: 0 -> 35 1.898408e-02 3.779801e-02 2.258029e-02 4.794741e-02 4.825272e-02 9.607297e-02 5.739338e-02 1.218702e-01 > Transition dipole moment: 0 -> 36 -6.950448e-02 -2.875963e-02 4.432714e-03 7.535010e-02 -1.766628e-01 -7.309971e-02 1.126684e-02 1.915209e-01 > Transition dipole moment: 0 -> 37 1.877340e-02 6.919232e-03 1.496454e-02 2.498508e-02 4.771725e-02 1.758694e-02 3.803608e-02 6.350574e-02 > Transition dipole moment: 0 -> 38 -7.159708e-03 3.220357e-03 4.377714e-03 8.988687e-03 -1.819817e-02 8.185332e-03 1.112704e-02 2.284697e-02 > Transition dipole moment: 0 -> 39 -3.143741e-02 1.851958e-02 -1.619869e-04 3.648715e-02 -7.990594e-02 4.707209e-02 -4.117298e-04 9.274109e-02 > Transition dipole moment: 0 -> 40 -6.745120e-01 -5.100008e-02 7.222228e-03 6.764758e-01 -1.714439e+00 -1.296293e-01 1.835708e-02 1.719430e+00 > Transition dipole moment: 0 -> 41 1.787155e-02 -1.296198e-03 -2.067931e-01 2.075680e-01 4.542496e-02 -3.294608e-03 -5.256158e-01 5.275853e-01 > Transition dipole moment: 0 -> 42 -2.425456e-01 3.052590e-01 -6.635811e-04 3.898870e-01 -6.164894e-01 7.758911e-01 -1.686655e-03 9.909940e-01 > Transition dipole moment: 0 -> 43 3.937769e-01 -1.842095e-02 -5.339992e-03 3.942436e-01 1.000881e+00 -4.682141e-02 -1.357291e-02 1.002068e+00 > Transition dipole moment: 0 -> 44 -3.780210e-03 2.719929e-02 1.486907e-01 1.512052e-01 -9.608338e-03 6.913372e-02 3.779342e-01 3.843255e-01 > Transition dipole moment: 0 -> 45 -9.289138e-03 1.482184e-01 -3.760724e-02 1.531969e-01 -2.361064e-02 3.767336e-01 -9.558808e-02 3.893876e-01 > Transition dipole moment: 0 -> 46 1.390974e-02 1.521983e-02 5.044109e-01 5.048322e-01 3.535503e-02 3.868495e-02 1.282085e+00 1.283156e+00 > Transition dipole moment: 0 -> 47 -4.298237e-01 -3.875542e-02 2.821435e-03 4.315766e-01 -1.092503e+00 -9.850647e-02 7.171374e-03 1.096959e+00 > Transition dipole moment: 0 -> 48 1.123726e-02 -7.778914e-04 -1.481722e-01 1.485998e-01 2.856226e-02 -1.977203e-03 -3.766163e-01 3.777030e-01 > Transition dipole moment: 0 -> 49 -1.226796e-01 2.085502e-01 -2.348879e-03 2.419690e-01 -3.118206e-01 5.300818e-01 -5.970255e-03 6.150240e-01 --------------------------------------------------- ---------- Test of PM3/PDDG/CIS-singlet --------- ---------- With Davidson for the CIS --------- --------------------------------------------------- >>> C2H6 <<< MPI processes: 1 MKL_NUM_THREADS:1 OMP_NUM_THREADS:1 command: ../src/molds < c2h6_pm3pddg_davidsonCIS_singlet.in > temp.dat command: diff c2h6_pm3pddg_davidsonCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < Energy of MO: 0 occ -1.296600e+00 -3.528257e+01 < Energy of MO: 1 occ -8.489860e-01 -2.310227e+01 < Energy of MO: 2 occ -5.677530e-01 -1.544947e+01 < Energy of MO: 3 occ -5.624206e-01 -1.530436e+01 < Energy of MO: 4 occ -4.997217e-01 -1.359823e+01 < Energy of MO: 5 occ -4.381053e-01 -1.192155e+01 < Energy of MO: 6 occ -4.317509e-01 -1.174863e+01 < Energy of MO: 7 unocc 1.407288e-01 3.829457e+00 < Energy of MO: 8 unocc 1.509286e-01 4.107010e+00 < Energy of MO: 9 unocc 1.615462e-01 4.395930e+00 < Energy of MO: 10 unocc 1.659177e-01 4.514887e+00 < Energy of MO: 11 unocc 1.792993e-01 4.879021e+00 < Energy of MO: 12 unocc 1.903692e-01 5.180251e+00 < Energy of MO: 13 unocc 1.963613e-01 5.343305e+00 > Energy of MO: 0 occ -3.527103e+00 -9.597812e+01 > Energy of MO: 1 occ -3.076154e+00 -8.370707e+01 > Energy of MO: 2 occ -2.776409e+00 -7.555053e+01 > Energy of MO: 3 occ -2.774546e+00 -7.549984e+01 > Energy of MO: 4 occ -2.680313e+00 -7.293562e+01 > Energy of MO: 5 occ -2.615095e+00 -7.116092e+01 > Energy of MO: 6 occ -2.554424e+00 -6.950998e+01 > Energy of MO: 7 unocc -2.491072e+00 -6.778606e+01 > Energy of MO: 8 unocc -2.457266e+00 -6.686614e+01 > Energy of MO: 9 unocc -2.455335e+00 -6.681359e+01 > Energy of MO: 10 unocc -2.403986e+00 -6.541630e+01 > Energy of MO: 11 unocc -2.054494e+00 -5.590606e+01 > Energy of MO: 12 unocc -1.985911e+00 -5.403982e+01 > Energy of MO: 13 unocc -1.966925e+00 -5.352318e+01 < Electronic energy(SCF): -1.229907e+01 -3.346774e+02 > Electronic energy(SCF): 3.868416e+00 1.052658e+02 < Total Dipole moment(SCF): -1.966020e-02 -3.375670e-02 -1.470642e-02 4.174107e-02 -4.997125e-02 -8.580099e-02 -3.738000e-02 1.060952e-01 > Total Dipole moment(SCF): 6.742153e+00 -1.677261e-01 -1.797682e-02 6.744263e+00 1.713685e+01 -4.263173e-01 -4.569252e-02 1.714221e+01 < Electronic Dipole moment(SCF): 8.026715e-03 -2.242112e-02 -5.620179e-04 2.382122e-02 2.040188e-02 -5.698881e-02 -1.428507e-03 6.054751e-02 > Electronic Dipole moment(SCF): 6.769840e+00 -1.563905e-01 -3.832416e-03 6.771647e+00 1.720722e+01 -3.975051e-01 -9.741032e-03 1.721181e+01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.698901e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.685691e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.257965e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.741209e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.820160e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.838387e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.849500e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.338696e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -7.585795e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.545737e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 > > Davidson iter=11 > Dimension of the expansion vectors reaches to the dimension of the CIS-matrix. > Hence, we go to the Direct-CIS. > ====== DONE: Davidson-CIS ===== < Davidson for PM3/PDDG-CIS met convergence criterion(^^b > ====== START: Direct-CIS ===== < ====== DONE: Davidson-CIS ===== > ====== DONE: Direct-CIS ===== < Excitation energies: 1 2.785983e-01 7.581107e+00 -6.392040e-01 (6 -> 9) < Excitation energies: 2 2.791917e-01 7.597252e+00 9.099852e-01 (6 -> 7) < Excitation energies: 3 2.837531e-01 7.721375e+00 9.016325e-01 (5 -> 7) < Excitation energies: 4 2.901090e-01 7.894332e+00 8.681947e-01 (6 -> 8) > Excitation energies: 1 -5.248991e-02 -1.428335e+00 1.336071e-03 (6 -> 7) > Excitation energies: 2 -3.473704e-02 -9.452505e-01 2.885118e-02 (6 -> 7) > Excitation energies: 3 -1.892448e-02 -5.149654e-01 2.741424e-02 (6 -> 8) > Excitation energies: 4 2.728481e-02 7.424635e-01 9.774370e-01 (6 -> 7) < Total dipole moment: 0 -1.966020e-02 -3.375670e-02 -1.470642e-02 4.174107e-02 -4.997125e-02 -8.580099e-02 -3.738000e-02 1.060952e-01 < Total dipole moment: 1 -1.964944e-02 -2.163966e-02 3.906827e-03 2.948963e-02 -4.994390e-02 -5.500253e-02 9.930166e-03 7.495518e-02 < Total dipole moment: 2 -7.462659e-03 -3.608447e-02 -1.061815e-02 3.834743e-02 -1.896819e-02 -9.171760e-02 -2.698865e-02 9.746947e-02 < Total dipole moment: 3 -6.840871e-02 -3.949874e-02 -2.067121e-02 8.165293e-02 -1.738776e-01 -1.003958e-01 -5.254097e-02 2.075411e-01 < Total dipole moment: 4 4.241457e-02 -6.024511e-02 -3.958870e-02 8.364051e-02 1.078071e-01 -1.531278e-01 -1.006245e-01 2.125930e-01 > Total dipole moment: 0 6.742153e+00 -1.677261e-01 -1.797682e-02 6.744263e+00 1.713685e+01 -4.263173e-01 -4.569252e-02 1.714221e+01 > Total dipole moment: 1 6.742155e+00 -1.677261e-01 -1.797681e-02 6.744265e+00 1.713685e+01 -4.263173e-01 -4.569250e-02 1.714221e+01 > Total dipole moment: 2 6.743089e+00 -1.677374e-01 -1.797310e-02 6.745199e+00 1.713923e+01 -4.263460e-01 -4.568307e-02 1.714459e+01 > Total dipole moment: 3 6.743121e+00 -1.677515e-01 -1.798200e-02 6.745231e+00 1.713931e+01 -4.263820e-01 -4.570570e-02 1.714467e+01 > Total dipole moment: 4 7.813464e+00 -1.806365e-01 -1.369133e-02 7.815563e+00 1.985985e+01 -4.591323e-01 -3.479991e-02 1.986518e+01 < Electronic dipole moment: 0 8.026715e-03 -2.242112e-02 -5.620179e-04 2.382122e-02 2.040188e-02 -5.698881e-02 -1.428507e-03 6.054751e-02 < Electronic dipole moment: 1 8.037475e-03 -1.030407e-02 1.805123e-02 2.228501e-02 2.042923e-02 -2.619034e-02 4.588165e-02 5.664286e-02 < Electronic dipole moment: 2 2.022425e-02 -2.474889e-02 3.526250e-03 3.215529e-02 5.140494e-02 -6.290541e-02 8.962834e-03 8.173060e-02 < Electronic dipole moment: 3 -4.072180e-02 -2.816316e-02 -6.526805e-03 4.994024e-02 -1.035045e-01 -7.158362e-02 -1.658949e-02 1.269354e-01 < Electronic dipole moment: 4 7.010148e-02 -4.890953e-02 -2.544430e-02 8.918392e-02 1.781802e-01 -1.243157e-01 -6.467298e-02 2.266830e-01 > Electronic dipole moment: 0 6.769840e+00 -1.563905e-01 -3.832416e-03 6.771647e+00 1.720722e+01 -3.975051e-01 -9.741032e-03 1.721181e+01 > Electronic dipole moment: 1 6.769842e+00 -1.563905e-01 -3.832408e-03 6.771649e+00 1.720722e+01 -3.975051e-01 -9.741011e-03 1.721182e+01 > Electronic dipole moment: 2 6.770776e+00 -1.564018e-01 -3.828697e-03 6.772583e+00 1.720960e+01 -3.975338e-01 -9.731579e-03 1.721419e+01 > Electronic dipole moment: 3 6.770808e+00 -1.564159e-01 -3.837603e-03 6.772615e+00 1.720968e+01 -3.975698e-01 -9.754215e-03 1.721427e+01 > Electronic dipole moment: 4 7.841151e+00 -1.693009e-01 4.530662e-04 7.842978e+00 1.993022e+01 -4.303201e-01 1.151580e-03 1.993487e+01 < Transition dipole moment: 0 -> 1 -1.336806e-01 -2.101380e-01 -7.249835e-02 2.593926e-01 -3.397824e-01 -5.341176e-01 -1.842725e-01 6.593103e-01 < Transition dipole moment: 0 -> 2 -3.073845e-02 -4.927661e-02 -1.306558e+00 1.307848e+00 -7.812935e-02 -1.252487e-01 -3.320939e+00 3.324218e+00 < Transition dipole moment: 0 -> 3 1.624994e-01 1.296140e+00 -6.162610e-02 1.307739e+00 4.130324e-01 3.294459e+00 -1.566380e-01 3.323942e+00 < Transition dipole moment: 0 -> 4 -4.556120e-03 -4.980080e-02 -8.575460e-02 9.927099e-02 -1.158051e-02 -1.265810e-01 -2.179665e-01 2.523217e-01 > Transition dipole moment: 0 -> 1 -1.516345e-03 2.561578e-05 -1.561974e-06 1.516562e-03 -3.854166e-03 6.510883e-05 -3.970143e-06 3.854718e-03 > Transition dipole moment: 0 -> 2 -3.270371e-02 5.078179e-04 -2.593650e-04 3.270868e-02 -8.312456e-02 1.290745e-03 -6.592401e-04 8.313719e-02 > Transition dipole moment: 0 -> 3 -1.011474e-02 -8.807311e-05 -3.970282e-03 1.086641e-02 -2.570912e-02 -2.238595e-04 -1.009145e-02 2.761967e-02 > Transition dipole moment: 0 -> 4 -1.109670e+00 1.934621e-02 -4.672627e-03 1.109849e+00 -2.820501e+00 4.917317e-02 -1.187663e-02 2.820955e+00 MPI processes: 1 MKL_NUM_THREADS:2 OMP_NUM_THREADS:2 command: ../src/molds < c2h6_pm3pddg_davidsonCIS_singlet.in > temp.dat command: diff c2h6_pm3pddg_davidsonCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < Energy of MO: 0 occ -1.296600e+00 -3.528257e+01 < Energy of MO: 1 occ -8.489860e-01 -2.310227e+01 < Energy of MO: 2 occ -5.677530e-01 -1.544947e+01 < Energy of MO: 3 occ -5.624206e-01 -1.530436e+01 < Energy of MO: 4 occ -4.997217e-01 -1.359823e+01 < Energy of MO: 5 occ -4.381053e-01 -1.192155e+01 < Energy of MO: 6 occ -4.317509e-01 -1.174863e+01 < Energy of MO: 7 unocc 1.407288e-01 3.829457e+00 < Energy of MO: 8 unocc 1.509286e-01 4.107010e+00 < Energy of MO: 9 unocc 1.615462e-01 4.395930e+00 < Energy of MO: 10 unocc 1.659177e-01 4.514887e+00 < Energy of MO: 11 unocc 1.792993e-01 4.879021e+00 < Energy of MO: 12 unocc 1.903692e-01 5.180251e+00 < Energy of MO: 13 unocc 1.963613e-01 5.343305e+00 > Energy of MO: 0 occ -3.527103e+00 -9.597812e+01 > Energy of MO: 1 occ -3.076154e+00 -8.370707e+01 > Energy of MO: 2 occ -2.776409e+00 -7.555053e+01 > Energy of MO: 3 occ -2.774546e+00 -7.549984e+01 > Energy of MO: 4 occ -2.680313e+00 -7.293562e+01 > Energy of MO: 5 occ -2.615095e+00 -7.116092e+01 > Energy of MO: 6 occ -2.554424e+00 -6.950998e+01 > Energy of MO: 7 unocc -2.491072e+00 -6.778606e+01 > Energy of MO: 8 unocc -2.457266e+00 -6.686614e+01 > Energy of MO: 9 unocc -2.455335e+00 -6.681359e+01 > Energy of MO: 10 unocc -2.403986e+00 -6.541630e+01 > Energy of MO: 11 unocc -2.054494e+00 -5.590606e+01 > Energy of MO: 12 unocc -1.985911e+00 -5.403982e+01 > Energy of MO: 13 unocc -1.966925e+00 -5.352318e+01 < Electronic energy(SCF): -1.229907e+01 -3.346774e+02 > Electronic energy(SCF): 3.868416e+00 1.052658e+02 < Total Dipole moment(SCF): -1.966020e-02 -3.375670e-02 -1.470642e-02 4.174107e-02 -4.997125e-02 -8.580099e-02 -3.738000e-02 1.060952e-01 > Total Dipole moment(SCF): 6.742153e+00 -1.677261e-01 -1.797682e-02 6.744263e+00 1.713685e+01 -4.263173e-01 -4.569252e-02 1.714221e+01 < Electronic Dipole moment(SCF): 8.026715e-03 -2.242112e-02 -5.620179e-04 2.382122e-02 2.040188e-02 -5.698881e-02 -1.428507e-03 6.054751e-02 > Electronic Dipole moment(SCF): 6.769840e+00 -1.563905e-01 -3.832416e-03 6.771647e+00 1.720722e+01 -3.975051e-01 -9.741032e-03 1.721181e+01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.698901e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.685691e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.257965e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.741209e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.820160e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.838387e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.849500e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.338696e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -7.585795e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.545737e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 > > Davidson iter=11 > Dimension of the expansion vectors reaches to the dimension of the CIS-matrix. > Hence, we go to the Direct-CIS. > ====== DONE: Davidson-CIS ===== < Davidson for PM3/PDDG-CIS met convergence criterion(^^b > ====== START: Direct-CIS ===== < ====== DONE: Davidson-CIS ===== > ====== DONE: Direct-CIS ===== < Excitation energies: 1 2.785983e-01 7.581107e+00 -6.392040e-01 (6 -> 9) < Excitation energies: 2 2.791917e-01 7.597252e+00 9.099852e-01 (6 -> 7) < Excitation energies: 3 2.837531e-01 7.721375e+00 9.016325e-01 (5 -> 7) < Excitation energies: 4 2.901090e-01 7.894332e+00 8.681947e-01 (6 -> 8) > Excitation energies: 1 -5.248991e-02 -1.428335e+00 1.336071e-03 (6 -> 7) > Excitation energies: 2 -3.473704e-02 -9.452505e-01 2.885118e-02 (6 -> 7) > Excitation energies: 3 -1.892448e-02 -5.149654e-01 2.741424e-02 (6 -> 8) > Excitation energies: 4 2.728481e-02 7.424635e-01 9.774370e-01 (6 -> 7) < Total dipole moment: 0 -1.966020e-02 -3.375670e-02 -1.470642e-02 4.174107e-02 -4.997125e-02 -8.580099e-02 -3.738000e-02 1.060952e-01 < Total dipole moment: 1 -1.964944e-02 -2.163966e-02 3.906827e-03 2.948963e-02 -4.994390e-02 -5.500253e-02 9.930166e-03 7.495518e-02 < Total dipole moment: 2 -7.462659e-03 -3.608447e-02 -1.061815e-02 3.834743e-02 -1.896819e-02 -9.171760e-02 -2.698865e-02 9.746947e-02 < Total dipole moment: 3 -6.840871e-02 -3.949874e-02 -2.067121e-02 8.165293e-02 -1.738776e-01 -1.003958e-01 -5.254097e-02 2.075411e-01 < Total dipole moment: 4 4.241457e-02 -6.024511e-02 -3.958870e-02 8.364051e-02 1.078071e-01 -1.531278e-01 -1.006245e-01 2.125930e-01 > Total dipole moment: 0 6.742153e+00 -1.677261e-01 -1.797682e-02 6.744263e+00 1.713685e+01 -4.263173e-01 -4.569252e-02 1.714221e+01 > Total dipole moment: 1 6.742155e+00 -1.677261e-01 -1.797681e-02 6.744265e+00 1.713685e+01 -4.263173e-01 -4.569250e-02 1.714221e+01 > Total dipole moment: 2 6.743089e+00 -1.677374e-01 -1.797310e-02 6.745199e+00 1.713923e+01 -4.263460e-01 -4.568307e-02 1.714459e+01 > Total dipole moment: 3 6.743121e+00 -1.677515e-01 -1.798200e-02 6.745231e+00 1.713931e+01 -4.263820e-01 -4.570570e-02 1.714467e+01 > Total dipole moment: 4 7.813464e+00 -1.806365e-01 -1.369133e-02 7.815563e+00 1.985985e+01 -4.591323e-01 -3.479991e-02 1.986518e+01 < Electronic dipole moment: 0 8.026715e-03 -2.242112e-02 -5.620179e-04 2.382122e-02 2.040188e-02 -5.698881e-02 -1.428507e-03 6.054751e-02 < Electronic dipole moment: 1 8.037475e-03 -1.030407e-02 1.805123e-02 2.228501e-02 2.042923e-02 -2.619034e-02 4.588165e-02 5.664286e-02 < Electronic dipole moment: 2 2.022425e-02 -2.474889e-02 3.526250e-03 3.215529e-02 5.140494e-02 -6.290541e-02 8.962834e-03 8.173060e-02 < Electronic dipole moment: 3 -4.072180e-02 -2.816316e-02 -6.526805e-03 4.994024e-02 -1.035045e-01 -7.158362e-02 -1.658949e-02 1.269354e-01 < Electronic dipole moment: 4 7.010148e-02 -4.890953e-02 -2.544430e-02 8.918392e-02 1.781802e-01 -1.243157e-01 -6.467298e-02 2.266830e-01 > Electronic dipole moment: 0 6.769840e+00 -1.563905e-01 -3.832416e-03 6.771647e+00 1.720722e+01 -3.975051e-01 -9.741032e-03 1.721181e+01 > Electronic dipole moment: 1 6.769842e+00 -1.563905e-01 -3.832408e-03 6.771649e+00 1.720722e+01 -3.975051e-01 -9.741011e-03 1.721182e+01 > Electronic dipole moment: 2 6.770776e+00 -1.564018e-01 -3.828697e-03 6.772583e+00 1.720960e+01 -3.975338e-01 -9.731579e-03 1.721419e+01 > Electronic dipole moment: 3 6.770808e+00 -1.564159e-01 -3.837603e-03 6.772615e+00 1.720968e+01 -3.975698e-01 -9.754215e-03 1.721427e+01 > Electronic dipole moment: 4 7.841151e+00 -1.693009e-01 4.530662e-04 7.842978e+00 1.993022e+01 -4.303201e-01 1.151580e-03 1.993487e+01 < Transition dipole moment: 0 -> 1 -1.336806e-01 -2.101380e-01 -7.249835e-02 2.593926e-01 -3.397824e-01 -5.341176e-01 -1.842725e-01 6.593103e-01 < Transition dipole moment: 0 -> 2 -3.073845e-02 -4.927661e-02 -1.306558e+00 1.307848e+00 -7.812935e-02 -1.252487e-01 -3.320939e+00 3.324218e+00 < Transition dipole moment: 0 -> 3 1.624994e-01 1.296140e+00 -6.162610e-02 1.307739e+00 4.130324e-01 3.294459e+00 -1.566380e-01 3.323942e+00 < Transition dipole moment: 0 -> 4 -4.556120e-03 -4.980080e-02 -8.575460e-02 9.927099e-02 -1.158051e-02 -1.265810e-01 -2.179665e-01 2.523217e-01 > Transition dipole moment: 0 -> 1 -1.516345e-03 2.561578e-05 -1.561974e-06 1.516562e-03 -3.854166e-03 6.510883e-05 -3.970143e-06 3.854718e-03 > Transition dipole moment: 0 -> 2 -3.270371e-02 5.078179e-04 -2.593650e-04 3.270868e-02 -8.312456e-02 1.290745e-03 -6.592401e-04 8.313719e-02 > Transition dipole moment: 0 -> 3 -1.011474e-02 -8.807311e-05 -3.970282e-03 1.086641e-02 -2.570912e-02 -2.238595e-04 -1.009145e-02 2.761967e-02 > Transition dipole moment: 0 -> 4 -1.109670e+00 1.934621e-02 -4.672627e-03 1.109849e+00 -2.820501e+00 4.917317e-02 -1.187663e-02 2.820955e+00 MPI processes: 2 MKL_NUM_THREADS:4 OMP_NUM_THREADS:2 command: mpirun -np 2 ../src/molds c2h6_pm3pddg_davidsonCIS_singlet.in > temp.dat command: diff c2h6_pm3pddg_davidsonCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < Energy of MO: 0 occ -1.296600e+00 -3.528257e+01 < Energy of MO: 1 occ -8.489860e-01 -2.310227e+01 < Energy of MO: 2 occ -5.677530e-01 -1.544947e+01 < Energy of MO: 3 occ -5.624206e-01 -1.530436e+01 < Energy of MO: 4 occ -4.997217e-01 -1.359823e+01 < Energy of MO: 5 occ -4.381053e-01 -1.192155e+01 < Energy of MO: 6 occ -4.317509e-01 -1.174863e+01 < Energy of MO: 7 unocc 1.407288e-01 3.829457e+00 < Energy of MO: 8 unocc 1.509286e-01 4.107010e+00 < Energy of MO: 9 unocc 1.615462e-01 4.395930e+00 < Energy of MO: 10 unocc 1.659177e-01 4.514887e+00 < Energy of MO: 11 unocc 1.792993e-01 4.879021e+00 < Energy of MO: 12 unocc 1.903692e-01 5.180251e+00 < Energy of MO: 13 unocc 1.963613e-01 5.343305e+00 > Energy of MO: 0 occ -3.527103e+00 -9.597812e+01 > Energy of MO: 1 occ -3.076154e+00 -8.370707e+01 > Energy of MO: 2 occ -2.776409e+00 -7.555053e+01 > Energy of MO: 3 occ -2.774546e+00 -7.549984e+01 > Energy of MO: 4 occ -2.680313e+00 -7.293562e+01 > Energy of MO: 5 occ -2.615095e+00 -7.116092e+01 > Energy of MO: 6 occ -2.554424e+00 -6.950998e+01 > Energy of MO: 7 unocc -2.491072e+00 -6.778606e+01 > Energy of MO: 8 unocc -2.457266e+00 -6.686614e+01 > Energy of MO: 9 unocc -2.455335e+00 -6.681359e+01 > Energy of MO: 10 unocc -2.403986e+00 -6.541630e+01 > Energy of MO: 11 unocc -2.054494e+00 -5.590606e+01 > Energy of MO: 12 unocc -1.985911e+00 -5.403982e+01 > Energy of MO: 13 unocc -1.966925e+00 -5.352318e+01 < Electronic energy(SCF): -1.229907e+01 -3.346774e+02 > Electronic energy(SCF): 3.868416e+00 1.052658e+02 < Total Dipole moment(SCF): -1.966020e-02 -3.375670e-02 -1.470642e-02 4.174107e-02 -4.997125e-02 -8.580099e-02 -3.738000e-02 1.060952e-01 > Total Dipole moment(SCF): 6.742153e+00 -1.677261e-01 -1.797682e-02 6.744263e+00 1.713685e+01 -4.263173e-01 -4.569252e-02 1.714221e+01 < Electronic Dipole moment(SCF): 8.026715e-03 -2.242112e-02 -5.620179e-04 2.382122e-02 2.040188e-02 -5.698881e-02 -1.428507e-03 6.054751e-02 > Electronic Dipole moment(SCF): 6.769840e+00 -1.563905e-01 -3.832416e-03 6.771647e+00 1.720722e+01 -3.975051e-01 -9.741032e-03 1.721181e+01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.698901e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.685691e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.257965e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.741209e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.820160e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.838387e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.849500e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.338696e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -7.585795e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.545737e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 > > Davidson iter=11 > Dimension of the expansion vectors reaches to the dimension of the CIS-matrix. > Hence, we go to the Direct-CIS. > ====== DONE: Davidson-CIS ===== < Davidson for PM3/PDDG-CIS met convergence criterion(^^b > ====== START: Direct-CIS ===== < ====== DONE: Davidson-CIS ===== > ====== DONE: Direct-CIS ===== < Excitation energies: 1 2.785983e-01 7.581107e+00 -6.392040e-01 (6 -> 9) < Excitation energies: 2 2.791917e-01 7.597252e+00 9.099852e-01 (6 -> 7) < Excitation energies: 3 2.837531e-01 7.721375e+00 9.016325e-01 (5 -> 7) < Excitation energies: 4 2.901090e-01 7.894332e+00 8.681947e-01 (6 -> 8) > Excitation energies: 1 -5.248991e-02 -1.428335e+00 1.336071e-03 (6 -> 7) > Excitation energies: 2 -3.473704e-02 -9.452505e-01 2.885118e-02 (6 -> 7) > Excitation energies: 3 -1.892448e-02 -5.149654e-01 2.741424e-02 (6 -> 8) > Excitation energies: 4 2.728481e-02 7.424635e-01 9.774370e-01 (6 -> 7) < Total dipole moment: 0 -1.966020e-02 -3.375670e-02 -1.470642e-02 4.174107e-02 -4.997125e-02 -8.580099e-02 -3.738000e-02 1.060952e-01 < Total dipole moment: 1 -1.964944e-02 -2.163966e-02 3.906827e-03 2.948963e-02 -4.994390e-02 -5.500253e-02 9.930166e-03 7.495518e-02 < Total dipole moment: 2 -7.462659e-03 -3.608447e-02 -1.061815e-02 3.834743e-02 -1.896819e-02 -9.171760e-02 -2.698865e-02 9.746947e-02 < Total dipole moment: 3 -6.840871e-02 -3.949874e-02 -2.067121e-02 8.165293e-02 -1.738776e-01 -1.003958e-01 -5.254097e-02 2.075411e-01 < Total dipole moment: 4 4.241457e-02 -6.024511e-02 -3.958870e-02 8.364051e-02 1.078071e-01 -1.531278e-01 -1.006245e-01 2.125930e-01 > Total dipole moment: 0 6.742153e+00 -1.677261e-01 -1.797682e-02 6.744263e+00 1.713685e+01 -4.263173e-01 -4.569252e-02 1.714221e+01 > Total dipole moment: 1 6.742155e+00 -1.677261e-01 -1.797681e-02 6.744265e+00 1.713685e+01 -4.263173e-01 -4.569250e-02 1.714221e+01 > Total dipole moment: 2 6.743089e+00 -1.677374e-01 -1.797310e-02 6.745199e+00 1.713923e+01 -4.263460e-01 -4.568307e-02 1.714459e+01 > Total dipole moment: 3 6.743121e+00 -1.677515e-01 -1.798200e-02 6.745231e+00 1.713931e+01 -4.263820e-01 -4.570570e-02 1.714467e+01 > Total dipole moment: 4 7.813464e+00 -1.806365e-01 -1.369133e-02 7.815563e+00 1.985985e+01 -4.591323e-01 -3.479991e-02 1.986518e+01 < Electronic dipole moment: 0 8.026715e-03 -2.242112e-02 -5.620179e-04 2.382122e-02 2.040188e-02 -5.698881e-02 -1.428507e-03 6.054751e-02 < Electronic dipole moment: 1 8.037475e-03 -1.030407e-02 1.805123e-02 2.228501e-02 2.042923e-02 -2.619034e-02 4.588165e-02 5.664286e-02 < Electronic dipole moment: 2 2.022425e-02 -2.474889e-02 3.526250e-03 3.215529e-02 5.140494e-02 -6.290541e-02 8.962834e-03 8.173060e-02 < Electronic dipole moment: 3 -4.072180e-02 -2.816316e-02 -6.526805e-03 4.994024e-02 -1.035045e-01 -7.158362e-02 -1.658949e-02 1.269354e-01 < Electronic dipole moment: 4 7.010148e-02 -4.890953e-02 -2.544430e-02 8.918392e-02 1.781802e-01 -1.243157e-01 -6.467298e-02 2.266830e-01 > Electronic dipole moment: 0 6.769840e+00 -1.563905e-01 -3.832416e-03 6.771647e+00 1.720722e+01 -3.975051e-01 -9.741032e-03 1.721181e+01 > Electronic dipole moment: 1 6.769842e+00 -1.563905e-01 -3.832408e-03 6.771649e+00 1.720722e+01 -3.975051e-01 -9.741011e-03 1.721182e+01 > Electronic dipole moment: 2 6.770776e+00 -1.564018e-01 -3.828697e-03 6.772583e+00 1.720960e+01 -3.975338e-01 -9.731579e-03 1.721419e+01 > Electronic dipole moment: 3 6.770808e+00 -1.564159e-01 -3.837603e-03 6.772615e+00 1.720968e+01 -3.975698e-01 -9.754215e-03 1.721427e+01 > Electronic dipole moment: 4 7.841151e+00 -1.693009e-01 4.530662e-04 7.842978e+00 1.993022e+01 -4.303201e-01 1.151580e-03 1.993487e+01 < Transition dipole moment: 0 -> 1 -1.336806e-01 -2.101380e-01 -7.249835e-02 2.593926e-01 -3.397824e-01 -5.341176e-01 -1.842725e-01 6.593103e-01 < Transition dipole moment: 0 -> 2 -3.073845e-02 -4.927661e-02 -1.306558e+00 1.307848e+00 -7.812935e-02 -1.252487e-01 -3.320939e+00 3.324218e+00 < Transition dipole moment: 0 -> 3 1.624994e-01 1.296140e+00 -6.162610e-02 1.307739e+00 4.130324e-01 3.294459e+00 -1.566380e-01 3.323942e+00 < Transition dipole moment: 0 -> 4 -4.556120e-03 -4.980080e-02 -8.575460e-02 9.927099e-02 -1.158051e-02 -1.265810e-01 -2.179665e-01 2.523217e-01 > Transition dipole moment: 0 -> 1 -1.516345e-03 2.561578e-05 -1.561974e-06 1.516562e-03 -3.854166e-03 6.510883e-05 -3.970143e-06 3.854718e-03 > Transition dipole moment: 0 -> 2 -3.270371e-02 5.078179e-04 -2.593650e-04 3.270868e-02 -8.312456e-02 1.290745e-03 -6.592401e-04 8.313719e-02 > Transition dipole moment: 0 -> 3 -1.011474e-02 -8.807311e-05 -3.970282e-03 1.086641e-02 -2.570912e-02 -2.238595e-04 -1.009145e-02 2.761967e-02 > Transition dipole moment: 0 -> 4 -1.109670e+00 1.934621e-02 -4.672627e-03 1.109849e+00 -2.820501e+00 4.917317e-02 -1.187663e-02 2.820955e+00 ------------------------------------------------ ---------- Test of PM3/PDDG/HF-Force --------- ------------------------------------------------ >>> C2H6 <<< MPI processes: 1 MKL_NUM_THREADS:1 OMP_NUM_THREADS:1 command: ../src/molds < c2h6_pm3pddg_force.in > temp.dat command: diff c2h6_pm3pddg_force.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < Energy of MO: 0 occ -1.296600e+00 -3.528257e+01 < Energy of MO: 1 occ -8.489860e-01 -2.310227e+01 < Energy of MO: 2 occ -5.677530e-01 -1.544947e+01 < Energy of MO: 3 occ -5.624206e-01 -1.530436e+01 < Energy of MO: 4 occ -4.997217e-01 -1.359823e+01 < Energy of MO: 5 occ -4.381053e-01 -1.192155e+01 < Energy of MO: 6 occ -4.317509e-01 -1.174863e+01 < Energy of MO: 7 unocc 1.407288e-01 3.829457e+00 < Energy of MO: 8 unocc 1.509286e-01 4.107010e+00 < Energy of MO: 9 unocc 1.615462e-01 4.395930e+00 < Energy of MO: 10 unocc 1.659177e-01 4.514887e+00 < Energy of MO: 11 unocc 1.792993e-01 4.879021e+00 < Energy of MO: 12 unocc 1.903692e-01 5.180251e+00 < Energy of MO: 13 unocc 1.963613e-01 5.343305e+00 > Energy of MO: 0 occ -3.527103e+00 -9.597812e+01 > Energy of MO: 1 occ -3.076154e+00 -8.370707e+01 > Energy of MO: 2 occ -2.776409e+00 -7.555053e+01 > Energy of MO: 3 occ -2.774546e+00 -7.549984e+01 > Energy of MO: 4 occ -2.680313e+00 -7.293562e+01 > Energy of MO: 5 occ -2.615095e+00 -7.116092e+01 > Energy of MO: 6 occ -2.554424e+00 -6.950998e+01 > Energy of MO: 7 unocc -2.491072e+00 -6.778606e+01 > Energy of MO: 8 unocc -2.457266e+00 -6.686614e+01 > Energy of MO: 9 unocc -2.455335e+00 -6.681359e+01 > Energy of MO: 10 unocc -2.403986e+00 -6.541630e+01 > Energy of MO: 11 unocc -2.054494e+00 -5.590606e+01 > Energy of MO: 12 unocc -1.985911e+00 -5.403982e+01 > Energy of MO: 13 unocc -1.966925e+00 -5.352318e+01 < Electronic energy(SCF): -1.229907e+01 -3.346774e+02 > Electronic energy(SCF): 3.868416e+00 1.052658e+02 < Total Dipole moment(SCF): -1.966020e-02 -3.375670e-02 -1.470642e-02 4.174107e-02 -4.997125e-02 -8.580099e-02 -3.738000e-02 1.060952e-01 > Total Dipole moment(SCF): 6.742153e+00 -1.677261e-01 -1.797682e-02 6.744263e+00 1.713685e+01 -4.263173e-01 -4.569252e-02 1.714221e+01 < Electronic Dipole moment(SCF): 8.026715e-03 -2.242112e-02 -5.620179e-04 2.382122e-02 2.040188e-02 -5.698881e-02 -1.428507e-03 6.054751e-02 > Electronic Dipole moment(SCF): 6.769840e+00 -1.563905e-01 -3.832416e-03 6.771647e+00 1.720722e+01 -3.975051e-01 -9.741032e-03 1.721181e+01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.698901e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.685691e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.257965e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.741209e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.820160e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.838387e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.849500e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.338696e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -7.585795e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.545737e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < (inc. core rep.): -1.229907e+01 -3.346774e+02 < Total: -1.229907e+01 -3.346774e+02 > (inc. core rep.): 3.868416e+00 1.052658e+02 > Total: 3.868416e+00 1.052658e+02 < Energy of MO: 0 occ -1.296602e+00 -3.528261e+01 < Energy of MO: 1 occ -8.489886e-01 -2.310234e+01 < Energy of MO: 2 occ -5.677525e-01 -1.544946e+01 < Energy of MO: 3 occ -5.624214e-01 -1.530439e+01 < Energy of MO: 4 occ -4.997224e-01 -1.359825e+01 < Energy of MO: 5 occ -4.381054e-01 -1.192155e+01 < Energy of MO: 6 occ -4.317522e-01 -1.174867e+01 < Energy of MO: 7 unocc 1.407289e-01 3.829458e+00 < Energy of MO: 8 unocc 1.509298e-01 4.107043e+00 < Energy of MO: 9 unocc 1.615477e-01 4.395972e+00 < Energy of MO: 10 unocc 1.659180e-01 4.514894e+00 < Energy of MO: 11 unocc 1.792993e-01 4.879021e+00 < Energy of MO: 12 unocc 1.903706e-01 5.180288e+00 < Energy of MO: 13 unocc 1.963608e-01 5.343293e+00 > Energy of MO: 0 occ -3.526484e+00 -9.596127e+01 > Energy of MO: 1 occ -3.075687e+00 -8.369438e+01 > Energy of MO: 2 occ -2.775985e+00 -7.553899e+01 > Energy of MO: 3 occ -2.774123e+00 -7.548832e+01 > Energy of MO: 4 occ -2.679879e+00 -7.292381e+01 > Energy of MO: 5 occ -2.614654e+00 -7.114891e+01 > Energy of MO: 6 occ -2.554014e+00 -6.949882e+01 > Energy of MO: 7 unocc -2.490690e+00 -6.777566e+01 > Energy of MO: 8 unocc -2.456842e+00 -6.685460e+01 > Energy of MO: 9 unocc -2.454911e+00 -6.680207e+01 > Energy of MO: 10 unocc -2.403527e+00 -6.540382e+01 > Energy of MO: 11 unocc -2.054003e+00 -5.589271e+01 > Energy of MO: 12 unocc -1.985427e+00 -5.402664e+01 > Energy of MO: 13 unocc -1.966429e+00 -5.350968e+01 < Electronic energy(SCF): -1.229907e+01 -3.346774e+02 > Electronic energy(SCF): 3.864661e+00 1.051636e+02 < Core repulsion energy: 2.185258e+01 5.946437e+02 > Core repulsion energy: 2.184953e+01 5.945607e+02 < Total Dipole moment(SCF): -1.965035e-02 -3.374497e-02 -1.470029e-02 4.172479e-02 -4.994622e-02 -8.577118e-02 -3.736442e-02 1.060539e-01 > Total Dipole moment(SCF): 6.744362e+00 -1.678115e-01 -1.799181e-02 6.746473e+00 1.714246e+01 -4.265345e-01 -4.573063e-02 1.714783e+01 < Electronic Dipole moment(SCF): 8.032970e-03 -2.241865e-02 -5.609806e-04 2.382098e-02 2.041778e-02 -5.698252e-02 -1.425871e-03 6.054690e-02 > Electronic Dipole moment(SCF): 6.772239e+00 -1.564592e-01 -3.848654e-03 6.774047e+00 1.721332e+01 -3.976796e-01 -9.782304e-03 1.721791e+01 < Core Dipole moment: -2.768332e-02 -1.132633e-02 -1.413931e-02 3.308432e-02 -7.036400e-02 -2.878865e-02 -3.593855e-02 8.409196e-02 > Core Dipole moment: -2.787715e-02 -1.135239e-02 -1.414316e-02 3.325720e-02 -7.085667e-02 -2.885492e-02 -3.594832e-02 8.453139e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.698912e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.685668e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.258031e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.741193e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.820166e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.838321e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.849444e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.338640e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -7.597019e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.546108e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Core kinetic: 1.212184e-06 3.298547e-05 < Core repulsion: 2.185258e+01 5.946437e+02 > Core kinetic: 2.088166e-03 5.682235e-02 > Core repulsion: 2.184953e+01 5.945607e+02 < (inc. core rep.): -1.229907e+01 -3.346774e+02 < Total: -1.229907e+01 -3.346774e+02 < Error: 1.803375e-10 4.907273e-09 > (inc. core rep.): 3.864661e+00 1.051636e+02 > Total: 3.866749e+00 1.052204e+02 > Error: 1.666862e-03 4.535799e-02 < Atom coordinates: 0 C -8.530814e-07 3.779171e-02 -6.596334e-07 -4.514312e-07 1.999851e-02 -3.490629e-07 < Atom coordinates: 1 C 2.822873e+00 -2.834425e-02 3.779469e-03 1.493800e+00 -1.499913e-02 2.000009e-03 < Atom coordinates: 2 H -6.614131e-01 1.967401e+00 1.889655e-03 -3.500047e-01 1.041104e+00 9.999624e-04 < Atom coordinates: 3 H -6.956081e-01 -9.835898e-01 -1.738529e+00 -3.680999e-01 -5.204933e-01 -9.199899e-01 < Atom coordinates: 4 H -6.992011e-01 -9.841607e-01 1.703765e+00 -3.700013e-01 -5.207954e-01 9.015935e-01 < Atom coordinates: 5 H 3.499588e+00 9.826510e-01 -1.702067e+00 1.851902e+00 5.199965e-01 -9.006948e-01 < Atom coordinates: 6 H 3.458205e+00 9.902094e-01 1.719641e+00 1.830003e+00 5.239962e-01 9.099950e-01 < Atom coordinates: 7 H 3.514896e+00 -1.965505e+00 5.072177e-07 1.860003e+00 -1.040101e+00 2.684080e-07 > Atom coordinates: 0 C -1.222023e-06 3.779804e-02 -1.336050e-07 -6.466670e-07 2.000186e-02 -7.070074e-08 > Atom coordinates: 1 C 2.822898e+00 -2.834729e-02 3.779429e-03 1.493813e+00 -1.500074e-02 1.999988e-03 > Atom coordinates: 2 H -6.617529e-01 1.967820e+00 1.887868e-03 -3.501845e-01 1.041326e+00 9.990168e-04 > Atom coordinates: 3 H -6.959667e-01 -9.838281e-01 -1.738881e+00 -3.682897e-01 -5.206194e-01 -9.201761e-01 > Atom coordinates: 4 H -6.995633e-01 -9.844026e-01 1.704110e+00 -3.701930e-01 -5.209234e-01 9.017762e-01 > Atom coordinates: 5 H 3.499848e+00 9.829958e-01 -1.702642e+00 1.852040e+00 5.201790e-01 -9.009991e-01 > Atom coordinates: 6 H 3.458451e+00 9.905570e-01 1.720220e+00 1.830133e+00 5.241802e-01 9.103013e-01 > Atom coordinates: 7 H 3.515160e+00 -1.966176e+00 -5.903883e-07 1.860143e+00 -1.040455e+00 -3.124200e-07 < Center of Mass: 1.409688e+00 4.008514e-03 9.965584e-04 7.459748e-01 2.121214e-03 5.273560e-04 > Center of Mass: 1.409688e+00 4.008514e-03 9.965583e-04 7.459748e-01 2.121214e-03 5.273559e-04 < Atom momenta: 0 C -2.168219e-04 -7.146981e-04 -1.676456e-04 -1.806640e-02 -5.955128e-02 -1.396885e-02 < Atom momenta: 1 C 1.015918e-04 4.176390e-04 4.317828e-06 8.465002e-03 3.479922e-02 3.597774e-04 < Atom momenta: 2 H -1.906625e-04 1.577079e-04 -1.514678e-06 -1.588670e-02 1.314080e-02 -1.262085e-04 < Atom momenta: 3 H 2.981750e-06 2.700249e-04 4.085058e-04 2.484504e-04 2.249947e-02 3.403821e-02 < Atom momenta: 4 H -5.078346e-05 1.861533e-04 -2.612194e-04 -4.231465e-03 1.551098e-02 -2.176576e-02 < Atom momenta: 5 H 9.570069e-05 -1.412735e-04 2.081908e-04 7.974134e-03 -1.177143e-02 1.734722e-02 < Atom momenta: 6 H 1.373478e-04 -1.514061e-04 -2.014501e-04 1.144432e-02 -1.261572e-02 -1.678557e-02 < Atom momenta: 7 H 1.206458e-04 -2.414732e-05 1.081538e-05 1.005265e-02 -2.012044e-03 9.011774e-04 > Atom momenta: 0 C -3.084033e-04 8.947045e-04 -3.385519e-05 -2.569730e-02 7.455008e-02 -2.820939e-03 > Atom momenta: 1 C 6.414938e-03 -3.550087e-04 -5.994287e-06 5.345163e-01 -2.958064e-02 -4.994661e-04 > Atom momenta: 2 H -7.435225e-03 9.090420e-03 -3.957847e-05 -6.195304e-01 7.574473e-01 -3.297824e-03 > Atom momenta: 3 H -7.643111e-03 -4.810023e-03 -7.095354e-03 -6.368522e-01 -4.007889e-01 -5.912111e-01 > Atom momenta: 4 H -7.774049e-03 -4.971475e-03 7.097414e-03 -6.477625e-01 -4.142416e-01 5.913827e-01 > Atom momenta: 5 H 5.620557e-03 7.209500e-03 -1.205011e-02 4.683256e-01 6.007222e-01 -1.004060e+00 > Atom momenta: 6 H 5.373330e-03 7.257830e-03 1.214008e-02 4.477257e-01 6.047491e-01 1.011556e+00 > Atom momenta: 7 H 5.751964e-03 -1.431595e-02 -1.260349e-05 4.792748e-01 -1.192858e+00 -1.050169e-03 < Energy of MO: 0 occ -1.296606e+00 -3.528273e+01 < Energy of MO: 1 occ -8.489961e-01 -2.310255e+01 < Energy of MO: 2 occ -5.677509e-01 -1.544941e+01 < Energy of MO: 3 occ -5.624242e-01 -1.530446e+01 < Energy of MO: 4 occ -4.997244e-01 -1.359830e+01 < Energy of MO: 5 occ -4.381052e-01 -1.192155e+01 < Energy of MO: 6 occ -4.317563e-01 -1.174878e+01 < Energy of MO: 7 unocc 1.407291e-01 3.829465e+00 < Energy of MO: 8 unocc 1.509333e-01 4.107138e+00 < Energy of MO: 9 unocc 1.615524e-01 4.396099e+00 < Energy of MO: 10 unocc 1.659185e-01 4.514909e+00 < Energy of MO: 11 unocc 1.792992e-01 4.879020e+00 < Energy of MO: 12 unocc 1.903746e-01 5.180398e+00 < Energy of MO: 13 unocc 1.963594e-01 5.343253e+00 > Energy of MO: 0 occ -3.524628e+00 -9.591077e+01 > Energy of MO: 1 occ -3.074288e+00 -8.365630e+01 > Energy of MO: 2 occ -2.774713e+00 -7.550438e+01 > Energy of MO: 3 occ -2.772853e+00 -7.545378e+01 > Energy of MO: 4 occ -2.678578e+00 -7.288841e+01 > Energy of MO: 5 occ -2.613329e+00 -7.111287e+01 > Energy of MO: 6 occ -2.552785e+00 -6.946537e+01 > Energy of MO: 7 unocc -2.489543e+00 -6.774444e+01 > Energy of MO: 8 unocc -2.455571e+00 -6.682001e+01 > Energy of MO: 9 unocc -2.453642e+00 -6.676753e+01 > Energy of MO: 10 unocc -2.402151e+00 -6.536639e+01 > Energy of MO: 11 unocc -2.052532e+00 -5.585269e+01 > Energy of MO: 12 unocc -1.983975e+00 -5.398713e+01 > Energy of MO: 13 unocc -1.964941e+00 -5.346920e+01 < Electronic energy(SCF): -1.229907e+01 -3.346775e+02 > Electronic energy(SCF): 3.853393e+00 1.048570e+02 < Core repulsion energy: 2.185265e+01 5.946456e+02 > Core repulsion energy: 2.184046e+01 5.943140e+02 < Total Dipole moment(SCF): -1.962195e-02 -3.371261e-02 -1.468380e-02 4.167944e-02 -4.987404e-02 -8.568894e-02 -3.732252e-02 1.059386e-01 > Total Dipole moment(SCF): 6.750989e+00 -1.680666e-01 -1.799740e-02 6.753104e+00 1.715931e+01 -4.271829e-01 -4.574484e-02 1.716468e+01 < Electronic Dipole moment(SCF): 8.050597e-03 -2.241406e-02 -5.597604e-04 2.382258e-02 2.046258e-02 -5.697086e-02 -1.422769e-03 6.055097e-02 > Electronic Dipole moment(SCF): 6.779437e+00 -1.566638e-01 -3.857966e-03 6.781248e+00 1.723161e+01 -3.981997e-01 -9.805973e-03 1.723622e+01 < Core Dipole moment: -2.767255e-02 -1.129856e-02 -1.412404e-02 3.305928e-02 -7.033662e-02 -2.871808e-02 -3.589975e-02 8.402833e-02 > Core Dipole moment: -2.844803e-02 -1.140285e-02 -1.413943e-02 3.375262e-02 -7.230769e-02 -2.898316e-02 -3.593886e-02 8.579061e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.698905e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.685627e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.258004e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.741167e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.820130e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.838210e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.849335e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.338475e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -7.630715e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.547220e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Core kinetic: 4.845969e-06 1.318666e-04 < Core repulsion: 2.185265e+01 5.946456e+02 > Core kinetic: 8.344039e-03 2.270547e-01 > Core repulsion: 2.184046e+01 5.943140e+02 < (inc. core rep.): -1.229907e+01 -3.346775e+02 < Total: -1.229907e+01 -3.346774e+02 < Error: 7.215366e-10 1.963417e-08 > (inc. core rep.): 3.853393e+00 1.048570e+02 > Total: 3.861737e+00 1.050840e+02 > Error: 6.678942e-03 1.817447e-01 < Atom coordinates: 0 C -3.412031e-06 3.778328e-02 -2.638166e-06 -1.805569e-06 1.999405e-02 -1.396057e-06 < Atom coordinates: 1 C 2.822875e+00 -2.833932e-02 3.779520e-03 1.493801e+00 -1.499652e-02 2.000036e-03 < Atom coordinates: 2 H -6.614399e-01 1.967423e+00 1.889442e-03 -3.500189e-01 1.041116e+00 9.998496e-04 < Atom coordinates: 3 H -6.956076e-01 -9.835518e-01 -1.738471e+00 -3.680997e-01 -5.204732e-01 -9.199594e-01 < Atom coordinates: 4 H -6.992082e-01 -9.841345e-01 1.703728e+00 -3.700050e-01 -5.207815e-01 9.015741e-01 < Atom coordinates: 5 H 3.499602e+00 9.826311e-01 -1.702037e+00 1.851909e+00 5.199860e-01 -9.006793e-01 < Atom coordinates: 6 H 3.458225e+00 9.901881e-01 1.719613e+00 1.830014e+00 5.239850e-01 9.099800e-01 < Atom coordinates: 7 H 3.514913e+00 -1.965509e+00 2.028815e-06 1.860012e+00 -1.040102e+00 1.073603e-06 > Atom coordinates: 0 C -4.853208e-06 3.780860e-02 -5.327643e-07 -2.568207e-06 2.000745e-02 -2.819267e-07 > Atom coordinates: 1 C 2.822974e+00 -2.835148e-02 3.779358e-03 1.493853e+00 -1.500296e-02 1.999950e-03 > Atom coordinates: 2 H -6.627989e-01 1.969099e+00 1.882302e-03 -3.507381e-01 1.042002e+00 9.960712e-04 > Atom coordinates: 3 H -6.970419e-01 -9.845048e-01 -1.739879e+00 -3.688587e-01 -5.209775e-01 -9.207043e-01 > Atom coordinates: 4 H -7.006570e-01 -9.851020e-01 1.705108e+00 -3.707717e-01 -5.212935e-01 9.023045e-01 > Atom coordinates: 5 H 3.500638e+00 9.840100e-01 -1.704337e+00 1.852458e+00 5.207157e-01 -9.018962e-01 > Atom coordinates: 6 H 3.459207e+00 9.915780e-01 1.721928e+00 1.830533e+00 5.247205e-01 9.112051e-01 > Atom coordinates: 7 H 3.515970e+00 -1.968190e+00 -2.364240e-06 1.860571e+00 -1.041521e+00 -1.251102e-06 < Center of Mass: 1.409688e+00 4.008515e-03 9.965586e-04 7.459748e-01 2.121215e-03 5.273561e-04 > Center of Mass: 1.409688e+00 4.008513e-03 9.965584e-04 7.459748e-01 2.121214e-03 5.273560e-04 < Atom momenta: 0 C -4.335649e-04 -1.428935e-03 -3.352015e-04 -3.612622e-02 -1.190641e-01 -2.793022e-02 < Atom momenta: 1 C 2.031423e-04 8.350471e-04 8.639502e-06 1.692657e-02 6.957920e-02 7.198752e-04 < Atom momenta: 2 H -3.812416e-04 3.152293e-04 -3.029299e-06 -3.176645e-02 2.626607e-02 -2.524123e-04 < Atom momenta: 3 H 5.881566e-06 5.398944e-04 8.167591e-04 4.900737e-04 4.498600e-02 6.805538e-02 < Atom momenta: 4 H -1.016149e-04 3.722004e-04 -5.222736e-04 -8.466927e-03 3.101311e-02 -4.351777e-02 < Atom momenta: 5 H 1.914286e-04 -2.824660e-04 4.162521e-04 1.595054e-02 -2.353611e-02 3.468366e-02 < Atom momenta: 6 H 2.747122e-04 -3.027327e-04 -4.027760e-04 2.289004e-02 -2.522480e-02 -3.356078e-02 < Atom momenta: 7 H 2.412566e-04 -4.823768e-05 2.162974e-05 2.010239e-02 -4.019341e-03 1.802270e-03 > Atom momenta: 0 C -6.079260e-04 1.790583e-03 -6.725490e-05 -5.065464e-02 1.491979e-01 -5.603926e-03 > Atom momenta: 1 C 1.282589e-02 -7.104525e-04 -1.200732e-05 1.068700e+00 -5.919753e-02 -1.000494e-03 > Atom momenta: 2 H -1.486512e-02 1.816571e-02 -7.903213e-05 -1.238617e+00 1.513634e+00 -6.585248e-03 > Atom momenta: 3 H -1.528160e-02 -9.613509e-03 -1.418011e-02 -1.273319e+00 -8.010331e-01 -1.181539e+00 > Atom momenta: 4 H -1.554326e-02 -9.935848e-03 1.418377e-02 -1.295122e+00 -8.278915e-01 1.181844e+00 > Atom momenta: 5 H 1.123462e-02 1.441246e-02 -2.408923e-02 9.361102e-01 1.200899e+00 -2.007203e+00 > Atom momenta: 6 H 1.074040e-02 1.450917e-02 2.426912e-02 8.949300e-01 1.208957e+00 2.022192e+00 > Atom momenta: 7 H 1.149699e-02 -2.861811e-02 -2.525618e-05 9.579718e-01 -2.384566e+00 -2.104438e-03 < Energy of MO: 0 occ -1.296614e+00 -3.528294e+01 < Energy of MO: 1 occ -8.490087e-01 -2.310289e+01 < Energy of MO: 2 occ -5.677482e-01 -1.544934e+01 < Energy of MO: 3 occ -5.624287e-01 -1.530459e+01 < Energy of MO: 4 occ -4.997278e-01 -1.359839e+01 < Energy of MO: 5 occ -4.381050e-01 -1.192154e+01 < Energy of MO: 6 occ -4.317629e-01 -1.174896e+01 < Energy of MO: 7 unocc 1.407295e-01 3.829476e+00 < Energy of MO: 8 unocc 1.509392e-01 4.107298e+00 < Energy of MO: 9 unocc 1.615601e-01 4.396309e+00 < Energy of MO: 10 unocc 1.659195e-01 4.514935e+00 < Energy of MO: 11 unocc 1.792992e-01 4.879019e+00 < Energy of MO: 12 unocc 1.903813e-01 5.180579e+00 < Energy of MO: 13 unocc 1.963569e-01 5.343187e+00 > Energy of MO: 0 occ -3.521535e+00 -9.582660e+01 > Energy of MO: 1 occ -3.071955e+00 -8.359281e+01 > Energy of MO: 2 occ -2.772591e+00 -7.544664e+01 > Energy of MO: 3 occ -2.770736e+00 -7.539616e+01 > Energy of MO: 4 occ -2.676409e+00 -7.282937e+01 > Energy of MO: 5 occ -2.611119e+00 -7.105272e+01 > Energy of MO: 6 occ -2.550735e+00 -6.940958e+01 > Energy of MO: 7 unocc -2.487628e+00 -6.769236e+01 > Energy of MO: 8 unocc -2.453451e+00 -6.676234e+01 > Energy of MO: 9 unocc -2.451525e+00 -6.670992e+01 > Energy of MO: 10 unocc -2.399856e+00 -6.530393e+01 > Energy of MO: 11 unocc -2.050079e+00 -5.578595e+01 > Energy of MO: 12 unocc -1.981554e+00 -5.392127e+01 > Energy of MO: 13 unocc -1.962461e+00 -5.340172e+01 < Electronic energy(SCF): -1.229908e+01 -3.346777e+02 > Electronic energy(SCF): 3.834610e+00 1.043459e+02 < Core repulsion energy: 2.185277e+01 5.946488e+02 > Core repulsion energy: 2.182539e+01 5.939037e+02 < Total Dipole moment(SCF): -1.957542e-02 -3.365960e-02 -1.465687e-02 4.160517e-02 -4.975577e-02 -8.555419e-02 -3.725407e-02 1.057498e-01 > Total Dipole moment(SCF): 6.762035e+00 -1.684918e-01 -1.803368e-02 6.764158e+00 1.718738e+01 -4.282635e-01 -4.583705e-02 1.719278e+01 < Electronic Dipole moment(SCF): 8.079178e-03 -2.240730e-02 -5.582661e-04 2.382587e-02 2.053523e-02 -5.695369e-02 -1.418971e-03 6.055932e-02 > Electronic Dipole moment(SCF): 6.791435e+00 -1.570048e-01 -3.900402e-03 6.793251e+00 1.726211e+01 -3.990664e-01 -9.913836e-03 1.726672e+01 < Core Dipole moment: -2.765460e-02 -1.125230e-02 -1.409861e-02 3.301760e-02 -7.029100e-02 -2.860051e-02 -3.583510e-02 8.392239e-02 > Core Dipole moment: -2.940000e-02 -1.148702e-02 -1.413328e-02 3.458412e-02 -7.472736e-02 -2.919710e-02 -3.592321e-02 8.790407e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.698874e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.685582e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.257859e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.741128e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.820045e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.838088e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.849205e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.338238e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -7.686966e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.549068e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Core kinetic: 1.089310e-05 2.964187e-04 < Core repulsion: 2.185277e+01 5.946488e+02 > Core kinetic: 1.874187e-02 5.099964e-01 > Core repulsion: 2.182539e+01 5.939037e+02 < (inc. core rep.): -1.229908e+01 -3.346777e+02 < Total: -1.229907e+01 -3.346774e+02 < Error: 1.636071e-09 4.452011e-08 > (inc. core rep.): 3.834610e+00 1.043459e+02 > Total: 3.853352e+00 1.048559e+02 > Error: 1.506348e-02 4.099014e-01 < Atom coordinates: 0 C -7.675902e-06 3.776922e-02 -5.934553e-06 -4.061913e-06 1.998661e-02 -3.140430e-06 < Atom coordinates: 1 C 2.822877e+00 -2.833111e-02 3.779605e-03 1.493802e+00 -1.499218e-02 2.000081e-03 < Atom coordinates: 2 H -6.614846e-01 1.967460e+00 1.889087e-03 -3.500426e-01 1.041135e+00 9.996617e-04 < Atom coordinates: 3 H -6.956070e-01 -9.834885e-01 -1.738376e+00 -3.680993e-01 -5.204397e-01 -9.199088e-01 < Atom coordinates: 4 H -6.992201e-01 -9.840908e-01 1.703667e+00 -3.700113e-01 -5.207584e-01 9.015417e-01 < Atom coordinates: 5 H 3.499624e+00 9.825980e-01 -1.701989e+00 1.851921e+00 5.199685e-01 -9.006535e-01 < Atom coordinates: 6 H 3.458257e+00 9.901526e-01 1.719566e+00 1.830031e+00 5.239662e-01 9.099550e-01 < Atom coordinates: 7 H 3.514942e+00 -1.965514e+00 4.564657e-06 1.860027e+00 -1.040105e+00 2.415512e-06 > Atom coordinates: 0 C -1.078869e-05 3.782622e-02 -1.191966e-06 -5.709129e-06 2.001677e-02 -6.307613e-07 > Atom coordinates: 1 C 2.823100e+00 -2.835847e-02 3.779240e-03 1.493920e+00 -1.500666e-02 1.999888e-03 > Atom coordinates: 2 H -6.645414e-01 1.971228e+00 1.873043e-03 -3.516602e-01 1.043129e+00 9.911715e-04 > Atom coordinates: 3 H -6.988333e-01 -9.856315e-01 -1.741541e+00 -3.698067e-01 -5.215737e-01 -9.215838e-01 > Atom coordinates: 4 H -7.024790e-01 -9.862664e-01 1.706771e+00 -3.717359e-01 -5.219097e-01 9.031842e-01 > Atom coordinates: 5 H 3.501955e+00 9.856994e-01 -1.707160e+00 1.853155e+00 5.216096e-01 -9.033904e-01 > Atom coordinates: 6 H 3.460466e+00 9.932787e-01 1.724773e+00 1.831200e+00 5.256204e-01 9.127104e-01 > Atom coordinates: 7 H 3.517317e+00 -1.971544e+00 -5.328096e-06 1.861284e+00 -1.043296e+00 -2.819507e-06 < Center of Mass: 1.409688e+00 4.008516e-03 9.965591e-04 7.459748e-01 2.121215e-03 5.273564e-04 > Center of Mass: 1.409688e+00 4.008511e-03 9.965585e-04 7.459748e-01 2.121213e-03 5.273560e-04 < Atom momenta: 0 C -6.501479e-04 -2.142258e-03 -5.025798e-04 -5.417272e-02 -1.785008e-01 -4.187680e-02 < Atom momenta: 1 C 3.046058e-04 1.251999e-03 1.296883e-05 2.538088e-02 1.043212e-01 1.080611e-03 < Atom momenta: 2 H -5.716542e-04 4.723796e-04 -4.543162e-06 -4.763234e-02 3.936041e-02 -3.785530e-04 < Atom momenta: 3 H 8.617392e-06 8.094559e-04 1.224508e-03 7.180329e-04 6.744685e-02 1.020305e-01 < Atom momenta: 4 H -1.525425e-04 5.580379e-04 -7.829975e-04 -1.271040e-02 4.649777e-02 -6.524224e-02 < Atom momenta: 5 H 2.872121e-04 -4.234982e-04 6.240554e-04 2.393157e-02 -3.528743e-02 5.199859e-02 < Atom momenta: 6 H 4.121117e-04 -4.539019e-04 -6.038542e-04 3.433866e-02 -3.782078e-02 -5.031536e-02 < Atom momenta: 7 H 3.617976e-04 -7.221459e-05 3.244224e-05 3.014631e-02 -6.017186e-03 2.703207e-03 > Atom momenta: 0 C -8.896287e-04 2.688800e-03 -9.979604e-05 -7.412715e-02 2.240407e-01 -8.315374e-03 > Atom momenta: 1 C 1.922873e-02 -1.066766e-03 -1.806085e-05 1.602209e+00 -8.888691e-02 -1.504897e-03 > Atom momenta: 2 H -2.228439e-02 2.721085e-02 -1.182058e-04 -1.856817e+00 2.267308e+00 -9.849345e-03 > Atom momenta: 3 H -2.291082e-02 -1.440397e-02 -2.124372e-02 -1.909014e+00 -1.200192e+00 -1.770105e+00 > Atom momenta: 4 H -2.330281e-02 -1.488605e-02 2.124809e-02 -1.941676e+00 -1.240360e+00 1.770469e+00 > Atom momenta: 5 H 1.683574e-02 2.160241e-02 -3.610647e-02 1.402816e+00 1.799992e+00 -3.008525e+00 > Atom momenta: 6 H 1.609499e-02 2.174759e-02 3.637618e-02 1.341094e+00 1.812090e+00 3.030998e+00 > Atom momenta: 7 H 1.722819e-02 -4.289286e-02 -3.800970e-05 1.435516e+00 -3.573992e+00 -3.167109e-03 < Energy of MO: 0 occ -1.296624e+00 -3.528323e+01 < Energy of MO: 1 occ -8.490264e-01 -2.310337e+01 < Energy of MO: 2 occ -5.677443e-01 -1.544923e+01 < Energy of MO: 3 occ -5.624351e-01 -1.530476e+01 < Energy of MO: 4 occ -4.997326e-01 -1.359852e+01 < Energy of MO: 5 occ -4.381046e-01 -1.192153e+01 < Energy of MO: 6 occ -4.317724e-01 -1.174922e+01 < Energy of MO: 7 unocc 1.407301e-01 3.829492e+00 < Energy of MO: 8 unocc 1.509474e-01 4.107520e+00 < Energy of MO: 9 unocc 1.615710e-01 4.396605e+00 < Energy of MO: 10 unocc 1.659207e-01 4.514969e+00 < Energy of MO: 11 unocc 1.792992e-01 4.879019e+00 < Energy of MO: 12 unocc 1.903906e-01 5.180834e+00 < Energy of MO: 13 unocc 1.963536e-01 5.343095e+00 > Energy of MO: 0 occ -3.517206e+00 -9.570881e+01 > Energy of MO: 1 occ -3.068685e+00 -8.350383e+01 > Energy of MO: 2 occ -2.769616e+00 -7.536570e+01 > Energy of MO: 3 occ -2.767767e+00 -7.531538e+01 > Energy of MO: 4 occ -2.673369e+00 -7.274665e+01 > Energy of MO: 5 occ -2.608018e+00 -7.096834e+01 > Energy of MO: 6 occ -2.547862e+00 -6.933141e+01 > Energy of MO: 7 unocc -2.484944e+00 -6.761931e+01 > Energy of MO: 8 unocc -2.450481e+00 -6.668153e+01 > Energy of MO: 9 unocc -2.448559e+00 -6.662921e+01 > Energy of MO: 10 unocc -2.396637e+00 -6.521633e+01 > Energy of MO: 11 unocc -2.046644e+00 -5.569245e+01 > Energy of MO: 12 unocc -1.978164e+00 -5.382902e+01 > Energy of MO: 13 unocc -1.958989e+00 -5.330724e+01 < Electronic energy(SCF): -1.229909e+01 -3.346779e+02 > Electronic energy(SCF): 3.808315e+00 1.036304e+02 < Core repulsion energy: 2.185293e+01 5.946532e+02 > Core repulsion energy: 2.180434e+01 5.933311e+02 < Total Dipole moment(SCF): -1.951097e-02 -3.358666e-02 -1.462017e-02 4.150290e-02 -4.959194e-02 -8.536879e-02 -3.716078e-02 1.054899e-01 > Total Dipole moment(SCF): 6.777502e+00 -1.690878e-01 -1.807738e-02 6.779635e+00 1.722669e+01 -4.297785e-01 -4.594812e-02 1.723212e+01 < Electronic Dipole moment(SCF): 8.118516e-03 -2.239906e-02 -5.571530e-04 2.383147e-02 2.063521e-02 -5.693275e-02 -1.416142e-03 6.057356e-02 > Electronic Dipole moment(SCF): 6.808235e+00 -1.574828e-01 -3.952631e-03 6.810058e+00 1.730481e+01 -4.002814e-01 -1.004659e-02 1.730944e+01 < Core Dipole moment: -2.762948e-02 -1.118760e-02 -1.406302e-02 3.295936e-02 -7.022715e-02 -2.843604e-02 -3.574464e-02 8.377434e-02 > Core Dipole moment: -3.073381e-02 -1.160502e-02 -1.412474e-02 3.575964e-02 -7.811758e-02 -2.949703e-02 -3.590153e-02 9.089197e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.698823e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.685516e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.257527e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.741140e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.819941e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.837935e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.849039e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.337810e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -7.765887e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.551649e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Core kinetic: 1.933988e-05 5.262690e-04 < Core repulsion: 2.185293e+01 5.946532e+02 > Core kinetic: 3.323919e-02 9.044916e-01 > Core repulsion: 2.180434e+01 5.933311e+02 < (inc. core rep.): -1.229909e+01 -3.346779e+02 < Total: -1.229907e+01 -3.346774e+02 < Error: 2.906285e-09 7.908467e-08 > (inc. core rep.): 3.808315e+00 1.036304e+02 > Total: 3.841554e+00 1.045348e+02 > Error: 2.686161e-02 7.309474e-01 < Atom coordinates: 0 C -1.364313e-05 3.774956e-02 -1.054705e-05 -7.219631e-06 1.997621e-02 -5.581256e-06 < Atom coordinates: 1 C 2.822879e+00 -2.831962e-02 3.779724e-03 1.493803e+00 -1.498610e-02 2.000144e-03 < Atom coordinates: 2 H -6.615472e-01 1.967512e+00 1.888590e-03 -3.500757e-01 1.041163e+00 9.993987e-04 < Atom coordinates: 3 H -6.956060e-01 -9.834000e-01 -1.738242e+00 -3.680988e-01 -5.203928e-01 -9.198379e-01 < Atom coordinates: 4 H -6.992368e-01 -9.840298e-01 1.703581e+00 -3.700202e-01 -5.207261e-01 9.014963e-01 < Atom coordinates: 5 H 3.499656e+00 9.825517e-01 -1.701920e+00 1.851938e+00 5.199439e-01 -9.006174e-01 < Atom coordinates: 6 H 3.458302e+00 9.901030e-01 1.719500e+00 1.830055e+00 5.239399e-01 9.099201e-01 < Atom coordinates: 7 H 3.514981e+00 -1.965522e+00 8.114528e-06 1.860048e+00 -1.040110e+00 4.294023e-06 > Atom coordinates: 0 C -1.885291e-05 3.785092e-02 -2.103211e-06 -9.976528e-06 2.002984e-02 -1.112971e-06 > Atom coordinates: 1 C 2.823276e+00 -2.836827e-02 3.779074e-03 1.494014e+00 -1.501184e-02 1.999800e-03 > Atom coordinates: 2 H -6.669791e-01 1.974204e+00 1.860128e-03 -3.529502e-01 1.044703e+00 9.843373e-04 > Atom coordinates: 3 H -7.013397e-01 -9.872067e-01 -1.743864e+00 -3.711330e-01 -5.224073e-01 -9.228131e-01 > Atom coordinates: 4 H -7.050283e-01 -9.878944e-01 1.709094e+00 -3.730849e-01 -5.227712e-01 9.044138e-01 > Atom coordinates: 5 H 3.503796e+00 9.880623e-01 -1.711110e+00 1.854129e+00 5.228601e-01 -9.054803e-01 > Atom coordinates: 6 H 3.462226e+00 9.956575e-01 1.728752e+00 1.832131e+00 5.268793e-01 9.148160e-01 > Atom coordinates: 7 H 3.519201e+00 -1.976236e+00 -9.494331e-06 1.862281e+00 -1.045779e+00 -5.024184e-06 < Center of Mass: 1.409688e+00 4.008517e-03 9.965597e-04 7.459748e-01 2.121216e-03 5.273567e-04 > Center of Mass: 1.409688e+00 4.008509e-03 9.965586e-04 7.459748e-01 2.121212e-03 5.273561e-04 < Atom momenta: 0 C -8.664885e-04 -2.854218e-03 -6.696935e-04 -7.219902e-02 -2.378240e-01 -5.580133e-02 < Atom momenta: 1 C 4.059342e-04 1.668273e-03 1.730979e-05 3.382394e-02 1.390066e-01 1.442315e-03 < Atom momenta: 2 H -7.618172e-04 6.289747e-04 -6.055300e-06 -6.347742e-02 5.240849e-02 -5.045499e-04 < Atom momenta: 3 H 1.110681e-05 1.078557e-03 1.631502e-03 9.254602e-04 8.986938e-02 1.359428e-01 < Atom momenta: 4 H -2.036148e-04 7.435634e-04 -1.043226e-03 -1.696593e-02 6.195645e-02 -8.692540e-02 < Atom momenta: 5 H 3.830802e-04 -5.642915e-04 8.314720e-04 3.191966e-02 -4.701885e-02 6.928131e-02 < Atom momenta: 6 H 5.495652e-04 -6.048367e-04 -8.045614e-04 4.579180e-02 -5.039723e-02 -6.703902e-02 < Atom momenta: 7 H 4.822340e-04 -9.602203e-05 4.325201e-05 4.018151e-02 -8.000909e-03 3.603917e-03 > Atom momenta: 0 C -1.144454e-03 3.590468e-03 -1.311414e-04 -9.536017e-02 2.991710e-01 -1.092719e-02 > Atom momenta: 1 C 2.561907e-02 -1.424356e-03 -2.417977e-05 2.134675e+00 -1.186826e-01 -2.014748e-03 > Atom momenta: 2 H -2.968774e-02 3.621100e-02 -1.568994e-04 -2.473692e+00 3.017234e+00 -1.307344e-02 > Atom momenta: 3 H -3.052617e-02 -1.917501e-02 -2.827577e-02 -2.543553e+00 -1.597732e+00 -2.356041e+00 > Atom momenta: 4 H -3.104791e-02 -1.981507e-02 2.827954e-02 -2.587027e+00 -1.651065e+00 2.356355e+00 > Atom momenta: 5 H 2.241753e-02 2.877302e-02 -4.809124e-02 1.867911e+00 2.397474e+00 -4.007139e+00 > Atom momenta: 6 H 2.143093e-02 2.896685e-02 4.845061e-02 1.785704e+00 2.413624e+00 4.037083e+00 > Atom momenta: 7 H 2.293875e-02 -5.712690e-02 -5.092027e-05 1.911341e+00 -4.760024e+00 -4.242865e-03 < Energy of MO: 0 occ -1.296638e+00 -3.528360e+01 < Energy of MO: 1 occ -8.490491e-01 -2.310399e+01 < Energy of MO: 2 occ -5.677394e-01 -1.544910e+01 < Energy of MO: 3 occ -5.624433e-01 -1.530498e+01 < Energy of MO: 4 occ -4.997387e-01 -1.359869e+01 < Energy of MO: 5 occ -4.381042e-01 -1.192152e+01 < Energy of MO: 6 occ -4.317844e-01 -1.174955e+01 < Energy of MO: 7 unocc 1.407308e-01 3.829512e+00 < Energy of MO: 8 unocc 1.509579e-01 4.107805e+00 < Energy of MO: 9 unocc 1.615849e-01 4.396983e+00 < Energy of MO: 10 unocc 1.659224e-01 4.515013e+00 < Energy of MO: 11 unocc 1.792992e-01 4.879018e+00 < Energy of MO: 12 unocc 1.904026e-01 5.181161e+00 < Energy of MO: 13 unocc 1.963492e-01 5.342977e+00 > Energy of MO: 0 occ -3.511643e+00 -9.555743e+01 > Energy of MO: 1 occ -3.064476e+00 -8.338930e+01 > Energy of MO: 2 occ -2.765786e+00 -7.526147e+01 > Energy of MO: 3 occ -2.763945e+00 -7.521137e+01 > Energy of MO: 4 occ -2.669457e+00 -7.264021e+01 > Energy of MO: 5 occ -2.604021e+00 -7.085958e+01 > Energy of MO: 6 occ -2.544164e+00 -6.923078e+01 > Energy of MO: 7 unocc -2.481485e+00 -6.752520e+01 > Energy of MO: 8 unocc -2.446660e+00 -6.657755e+01 > Energy of MO: 9 unocc -2.444742e+00 -6.652535e+01 > Energy of MO: 10 unocc -2.392490e+00 -6.510348e+01 > Energy of MO: 11 unocc -2.042223e+00 -5.557217e+01 > Energy of MO: 12 unocc -1.973804e+00 -5.371037e+01 > Energy of MO: 13 unocc -1.954525e+00 -5.318577e+01 < Electronic energy(SCF): -1.229910e+01 -3.346782e+02 > Electronic energy(SCF): 3.774511e+00 1.027105e+02 < Core repulsion energy: 2.185314e+01 5.946590e+02 > Core repulsion energy: 2.177739e+01 5.925978e+02 < Total Dipole moment(SCF): -1.942792e-02 -3.349244e-02 -1.457256e-02 4.137085e-02 -4.938086e-02 -8.512931e-02 -3.703976e-02 1.051542e-01 > Total Dipole moment(SCF): 6.797385e+00 -1.698553e-01 -1.813656e-02 6.799531e+00 1.727723e+01 -4.317292e-01 -4.609856e-02 1.728269e+01 < Electronic Dipole moment(SCF): 8.169278e-03 -2.238795e-02 -5.552645e-04 2.383833e-02 2.076424e-02 -5.690451e-02 -1.411342e-03 6.059100e-02 > Electronic Dipole moment(SCF): 6.829835e+00 -1.580983e-01 -4.022646e-03 6.831666e+00 1.735971e+01 -4.018459e-01 -1.022455e-02 1.736437e+01 < Core Dipole moment: -2.759720e-02 -1.110449e-02 -1.401730e-02 3.288464e-02 -7.014510e-02 -2.822480e-02 -3.562842e-02 8.358444e-02 > Core Dipole moment: -3.245051e-02 -1.175701e-02 -1.411392e-02 3.728895e-02 -8.248099e-02 -2.988333e-02 -3.587401e-02 9.477907e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.698757e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.685438e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.257149e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.741115e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.819791e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.837744e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.848829e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.337325e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -7.867626e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.554953e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Core kinetic: 3.016718e-05 8.208974e-04 < Core repulsion: 2.185314e+01 5.946590e+02 > Core kinetic: 5.177743e-02 1.408947e+00 > Core repulsion: 2.177739e+01 5.925978e+02 < (inc. core rep.): -1.229910e+01 -3.346782e+02 < Total: -1.229907e+01 -3.346774e+02 < Error: 4.507811e-09 1.226648e-07 > (inc. core rep.): 3.774511e+00 1.027105e+02 > Total: 3.826289e+00 1.041194e+02 > Error: 4.212714e-02 1.146347e+00 < Atom coordinates: 0 C -2.131145e-05 3.772431e-02 -1.647323e-05 -1.127754e-05 1.996284e-02 -8.717256e-06 < Atom coordinates: 1 C 2.822883e+00 -2.830486e-02 3.779878e-03 1.493805e+00 -1.497828e-02 2.000225e-03 < Atom coordinates: 2 H -6.616275e-01 1.967578e+00 1.887951e-03 -3.501182e-01 1.041198e+00 9.990606e-04 < Atom coordinates: 3 H -6.956049e-01 -9.832862e-01 -1.738070e+00 -3.680982e-01 -5.203326e-01 -9.197468e-01 < Atom coordinates: 4 H -6.992583e-01 -9.839514e-01 1.703471e+00 -3.700316e-01 -5.206846e-01 9.014381e-01 < Atom coordinates: 5 H 3.499696e+00 9.824921e-01 -1.701833e+00 1.851959e+00 5.199124e-01 -9.005710e-01 < Atom coordinates: 6 H 3.458360e+00 9.900392e-01 1.719415e+00 1.830085e+00 5.239062e-01 9.098752e-01 < Atom coordinates: 7 H 3.515032e+00 -1.965532e+00 1.267813e-05 1.860075e+00 -1.040115e+00 6.708978e-06 > Atom coordinates: 0 C -2.879847e-05 3.788272e-02 -3.255681e-06 -1.523949e-05 2.004667e-02 -1.722832e-06 > Atom coordinates: 1 C 2.823503e+00 -2.838088e-02 3.778859e-03 1.494134e+00 -1.501852e-02 1.999686e-03 > Atom coordinates: 2 H -6.701104e-01 1.978021e+00 1.843611e-03 -3.546071e-01 1.046723e+00 9.755967e-04 > Atom coordinates: 3 H -7.045596e-01 -9.892284e-01 -1.746845e+00 -3.728369e-01 -5.234771e-01 -9.243906e-01 > Atom coordinates: 4 H -7.083032e-01 -9.899835e-01 1.712076e+00 -3.748179e-01 -5.238767e-01 9.059914e-01 > Atom coordinates: 5 H 3.506160e+00 9.910968e-01 -1.716182e+00 1.855380e+00 5.244658e-01 -9.081642e-01 > Atom coordinates: 6 H 3.464486e+00 9.987124e-01 1.733861e+00 1.833327e+00 5.284959e-01 9.175200e-01 > Atom coordinates: 7 H 3.521620e+00 -1.982260e+00 -1.488003e-05 1.863561e+00 -1.048967e+00 -7.874173e-06 < Center of Mass: 1.409688e+00 4.008518e-03 9.965606e-04 7.459748e-01 2.121217e-03 5.273571e-04 > Center of Mass: 1.409688e+00 4.008506e-03 9.965588e-04 7.459748e-01 2.121210e-03 5.273562e-04 < Atom momenta: 0 C -1.082505e-03 -3.564365e-03 -8.364548e-04 -9.019831e-02 -2.969960e-01 -6.969649e-02 < Atom momenta: 1 C 5.070815e-04 2.083644e-03 2.166631e-05 4.225190e-02 1.736169e-01 1.805317e-03 < Atom momenta: 2 H -9.516479e-04 7.848311e-04 -7.564953e-06 -7.929481e-02 6.539502e-02 -6.303398e-04 < Atom momenta: 3 H 1.326765e-05 1.347046e-03 2.037489e-03 1.105510e-03 1.122409e-01 1.697711e-01 < Atom momenta: 4 H -2.548800e-04 9.286741e-04 -1.302793e-03 -2.123754e-02 7.738055e-02 -1.085535e-01 < Atom momenta: 5 H 4.790614e-04 -7.047671e-04 1.038373e-03 3.991717e-02 -5.872379e-02 8.652110e-02 < Atom momenta: 6 H 6.870915e-04 -7.554599e-04 -1.004774e-03 5.725099e-02 -6.294770e-02 -8.372149e-02 < Atom momenta: 7 H 6.025309e-04 -1.196040e-04 5.405816e-05 5.020510e-02 -9.965847e-03 4.504325e-03 > Atom momenta: 0 C -1.363181e-03 4.496616e-03 -1.609581e-04 -1.135853e-01 3.746746e-01 -1.341162e-02 > Atom momenta: 1 C 3.199213e-02 -1.783581e-03 -3.040130e-05 2.665702e+00 -1.486146e-01 -2.533148e-03 > Atom momenta: 2 H -3.706994e-02 4.515165e-02 -1.949251e-04 -3.088804e+00 3.762202e+00 -1.624188e-02 > Atom momenta: 3 H -3.812303e-02 -2.392033e-02 -3.526600e-02 -3.176552e+00 -1.993130e+00 -2.938493e+00 > Atom momenta: 4 H -3.877382e-02 -2.471603e-02 3.526749e-02 -3.230778e+00 -2.059431e+00 2.938617e+00 > Atom momenta: 5 H 2.797370e-02 3.591820e-02 -6.003325e-02 2.330872e+00 2.992837e+00 -5.002192e+00 > Atom momenta: 6 H 2.674216e-02 3.616087e-02 6.048209e-02 2.228255e+00 3.013057e+00 5.039591e+00 > Atom momenta: 7 H 2.862198e-02 -7.130739e-02 -6.403885e-05 2.384889e+00 -5.941595e+00 -5.335953e-03 MPI processes: 1 MKL_NUM_THREADS:2 OMP_NUM_THREADS:2 command: ../src/molds < c2h6_pm3pddg_force.in > temp.dat command: diff c2h6_pm3pddg_force.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < Energy of MO: 0 occ -1.296600e+00 -3.528257e+01 < Energy of MO: 1 occ -8.489860e-01 -2.310227e+01 < Energy of MO: 2 occ -5.677530e-01 -1.544947e+01 < Energy of MO: 3 occ -5.624206e-01 -1.530436e+01 < Energy of MO: 4 occ -4.997217e-01 -1.359823e+01 < Energy of MO: 5 occ -4.381053e-01 -1.192155e+01 < Energy of MO: 6 occ -4.317509e-01 -1.174863e+01 < Energy of MO: 7 unocc 1.407288e-01 3.829457e+00 < Energy of MO: 8 unocc 1.509286e-01 4.107010e+00 < Energy of MO: 9 unocc 1.615462e-01 4.395930e+00 < Energy of MO: 10 unocc 1.659177e-01 4.514887e+00 < Energy of MO: 11 unocc 1.792993e-01 4.879021e+00 < Energy of MO: 12 unocc 1.903692e-01 5.180251e+00 < Energy of MO: 13 unocc 1.963613e-01 5.343305e+00 > Energy of MO: 0 occ -3.527103e+00 -9.597812e+01 > Energy of MO: 1 occ -3.076154e+00 -8.370707e+01 > Energy of MO: 2 occ -2.776409e+00 -7.555053e+01 > Energy of MO: 3 occ -2.774546e+00 -7.549984e+01 > Energy of MO: 4 occ -2.680313e+00 -7.293562e+01 > Energy of MO: 5 occ -2.615095e+00 -7.116092e+01 > Energy of MO: 6 occ -2.554424e+00 -6.950998e+01 > Energy of MO: 7 unocc -2.491072e+00 -6.778606e+01 > Energy of MO: 8 unocc -2.457266e+00 -6.686614e+01 > Energy of MO: 9 unocc -2.455335e+00 -6.681359e+01 > Energy of MO: 10 unocc -2.403986e+00 -6.541630e+01 > Energy of MO: 11 unocc -2.054494e+00 -5.590606e+01 > Energy of MO: 12 unocc -1.985911e+00 -5.403982e+01 > Energy of MO: 13 unocc -1.966925e+00 -5.352318e+01 < Electronic energy(SCF): -1.229907e+01 -3.346774e+02 > Electronic energy(SCF): 3.868416e+00 1.052658e+02 < Total Dipole moment(SCF): -1.966020e-02 -3.375670e-02 -1.470642e-02 4.174107e-02 -4.997125e-02 -8.580099e-02 -3.738000e-02 1.060952e-01 > Total Dipole moment(SCF): 6.742153e+00 -1.677261e-01 -1.797682e-02 6.744263e+00 1.713685e+01 -4.263173e-01 -4.569252e-02 1.714221e+01 < Electronic Dipole moment(SCF): 8.026715e-03 -2.242112e-02 -5.620179e-04 2.382122e-02 2.040188e-02 -5.698881e-02 -1.428507e-03 6.054751e-02 > Electronic Dipole moment(SCF): 6.769840e+00 -1.563905e-01 -3.832416e-03 6.771647e+00 1.720722e+01 -3.975051e-01 -9.741032e-03 1.721181e+01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.698901e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.685691e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.257965e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.741209e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.820160e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.838387e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.849500e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.338696e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -7.585795e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.545737e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < (inc. core rep.): -1.229907e+01 -3.346774e+02 < Total: -1.229907e+01 -3.346774e+02 > (inc. core rep.): 3.868416e+00 1.052658e+02 > Total: 3.868416e+00 1.052658e+02 < Energy of MO: 0 occ -1.296602e+00 -3.528261e+01 < Energy of MO: 1 occ -8.489886e-01 -2.310234e+01 < Energy of MO: 2 occ -5.677525e-01 -1.544946e+01 < Energy of MO: 3 occ -5.624214e-01 -1.530439e+01 < Energy of MO: 4 occ -4.997224e-01 -1.359825e+01 < Energy of MO: 5 occ -4.381054e-01 -1.192155e+01 < Energy of MO: 6 occ -4.317522e-01 -1.174867e+01 < Energy of MO: 7 unocc 1.407289e-01 3.829458e+00 < Energy of MO: 8 unocc 1.509298e-01 4.107043e+00 < Energy of MO: 9 unocc 1.615477e-01 4.395972e+00 < Energy of MO: 10 unocc 1.659180e-01 4.514894e+00 < Energy of MO: 11 unocc 1.792993e-01 4.879021e+00 < Energy of MO: 12 unocc 1.903706e-01 5.180288e+00 < Energy of MO: 13 unocc 1.963608e-01 5.343293e+00 > Energy of MO: 0 occ -3.526484e+00 -9.596127e+01 > Energy of MO: 1 occ -3.075687e+00 -8.369438e+01 > Energy of MO: 2 occ -2.775985e+00 -7.553899e+01 > Energy of MO: 3 occ -2.774123e+00 -7.548832e+01 > Energy of MO: 4 occ -2.679879e+00 -7.292381e+01 > Energy of MO: 5 occ -2.614654e+00 -7.114891e+01 > Energy of MO: 6 occ -2.554014e+00 -6.949882e+01 > Energy of MO: 7 unocc -2.490690e+00 -6.777566e+01 > Energy of MO: 8 unocc -2.456842e+00 -6.685460e+01 > Energy of MO: 9 unocc -2.454911e+00 -6.680207e+01 > Energy of MO: 10 unocc -2.403527e+00 -6.540382e+01 > Energy of MO: 11 unocc -2.054003e+00 -5.589271e+01 > Energy of MO: 12 unocc -1.985427e+00 -5.402664e+01 > Energy of MO: 13 unocc -1.966429e+00 -5.350968e+01 < Electronic energy(SCF): -1.229907e+01 -3.346774e+02 > Electronic energy(SCF): 3.864661e+00 1.051636e+02 < Core repulsion energy: 2.185258e+01 5.946437e+02 > Core repulsion energy: 2.184953e+01 5.945607e+02 < Total Dipole moment(SCF): -1.965035e-02 -3.374497e-02 -1.470029e-02 4.172479e-02 -4.994622e-02 -8.577118e-02 -3.736442e-02 1.060539e-01 > Total Dipole moment(SCF): 6.744362e+00 -1.678115e-01 -1.799181e-02 6.746473e+00 1.714246e+01 -4.265345e-01 -4.573063e-02 1.714783e+01 < Electronic Dipole moment(SCF): 8.032970e-03 -2.241865e-02 -5.609806e-04 2.382098e-02 2.041778e-02 -5.698252e-02 -1.425871e-03 6.054690e-02 > Electronic Dipole moment(SCF): 6.772239e+00 -1.564592e-01 -3.848654e-03 6.774047e+00 1.721332e+01 -3.976796e-01 -9.782304e-03 1.721791e+01 < Core Dipole moment: -2.768332e-02 -1.132633e-02 -1.413931e-02 3.308432e-02 -7.036400e-02 -2.878865e-02 -3.593855e-02 8.409196e-02 > Core Dipole moment: -2.787715e-02 -1.135239e-02 -1.414316e-02 3.325720e-02 -7.085667e-02 -2.885492e-02 -3.594832e-02 8.453139e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.698912e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.685668e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.258031e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.741193e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.820166e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.838321e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.849444e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.338640e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -7.597019e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.546108e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Core kinetic: 1.212184e-06 3.298547e-05 < Core repulsion: 2.185258e+01 5.946437e+02 > Core kinetic: 2.088166e-03 5.682235e-02 > Core repulsion: 2.184953e+01 5.945607e+02 < (inc. core rep.): -1.229907e+01 -3.346774e+02 < Total: -1.229907e+01 -3.346774e+02 < Error: 1.803375e-10 4.907273e-09 > (inc. core rep.): 3.864661e+00 1.051636e+02 > Total: 3.866749e+00 1.052204e+02 > Error: 1.666862e-03 4.535799e-02 < Atom coordinates: 0 C -8.530814e-07 3.779171e-02 -6.596334e-07 -4.514312e-07 1.999851e-02 -3.490629e-07 < Atom coordinates: 1 C 2.822873e+00 -2.834425e-02 3.779469e-03 1.493800e+00 -1.499913e-02 2.000009e-03 < Atom coordinates: 2 H -6.614131e-01 1.967401e+00 1.889655e-03 -3.500047e-01 1.041104e+00 9.999624e-04 < Atom coordinates: 3 H -6.956081e-01 -9.835898e-01 -1.738529e+00 -3.680999e-01 -5.204933e-01 -9.199899e-01 < Atom coordinates: 4 H -6.992011e-01 -9.841607e-01 1.703765e+00 -3.700013e-01 -5.207954e-01 9.015935e-01 < Atom coordinates: 5 H 3.499588e+00 9.826510e-01 -1.702067e+00 1.851902e+00 5.199965e-01 -9.006948e-01 < Atom coordinates: 6 H 3.458205e+00 9.902094e-01 1.719641e+00 1.830003e+00 5.239962e-01 9.099950e-01 < Atom coordinates: 7 H 3.514896e+00 -1.965505e+00 5.072177e-07 1.860003e+00 -1.040101e+00 2.684080e-07 > Atom coordinates: 0 C -1.222023e-06 3.779804e-02 -1.336050e-07 -6.466670e-07 2.000186e-02 -7.070074e-08 > Atom coordinates: 1 C 2.822898e+00 -2.834729e-02 3.779429e-03 1.493813e+00 -1.500074e-02 1.999988e-03 > Atom coordinates: 2 H -6.617529e-01 1.967820e+00 1.887868e-03 -3.501845e-01 1.041326e+00 9.990168e-04 > Atom coordinates: 3 H -6.959667e-01 -9.838281e-01 -1.738881e+00 -3.682897e-01 -5.206194e-01 -9.201761e-01 > Atom coordinates: 4 H -6.995633e-01 -9.844026e-01 1.704110e+00 -3.701930e-01 -5.209234e-01 9.017762e-01 > Atom coordinates: 5 H 3.499848e+00 9.829958e-01 -1.702642e+00 1.852040e+00 5.201790e-01 -9.009991e-01 > Atom coordinates: 6 H 3.458451e+00 9.905570e-01 1.720220e+00 1.830133e+00 5.241802e-01 9.103013e-01 > Atom coordinates: 7 H 3.515160e+00 -1.966176e+00 -5.903883e-07 1.860143e+00 -1.040455e+00 -3.124200e-07 < Center of Mass: 1.409688e+00 4.008514e-03 9.965584e-04 7.459748e-01 2.121214e-03 5.273560e-04 > Center of Mass: 1.409688e+00 4.008514e-03 9.965583e-04 7.459748e-01 2.121214e-03 5.273559e-04 < Atom momenta: 0 C -2.168219e-04 -7.146981e-04 -1.676456e-04 -1.806640e-02 -5.955128e-02 -1.396885e-02 < Atom momenta: 1 C 1.015918e-04 4.176390e-04 4.317828e-06 8.465002e-03 3.479922e-02 3.597774e-04 < Atom momenta: 2 H -1.906625e-04 1.577079e-04 -1.514678e-06 -1.588670e-02 1.314080e-02 -1.262085e-04 < Atom momenta: 3 H 2.981750e-06 2.700249e-04 4.085058e-04 2.484504e-04 2.249947e-02 3.403821e-02 < Atom momenta: 4 H -5.078346e-05 1.861533e-04 -2.612194e-04 -4.231465e-03 1.551098e-02 -2.176576e-02 < Atom momenta: 5 H 9.570069e-05 -1.412735e-04 2.081908e-04 7.974134e-03 -1.177143e-02 1.734722e-02 < Atom momenta: 6 H 1.373478e-04 -1.514061e-04 -2.014501e-04 1.144432e-02 -1.261572e-02 -1.678557e-02 < Atom momenta: 7 H 1.206458e-04 -2.414732e-05 1.081538e-05 1.005265e-02 -2.012044e-03 9.011774e-04 > Atom momenta: 0 C -3.084033e-04 8.947045e-04 -3.385519e-05 -2.569730e-02 7.455008e-02 -2.820939e-03 > Atom momenta: 1 C 6.414938e-03 -3.550087e-04 -5.994287e-06 5.345163e-01 -2.958064e-02 -4.994661e-04 > Atom momenta: 2 H -7.435225e-03 9.090420e-03 -3.957847e-05 -6.195304e-01 7.574473e-01 -3.297824e-03 > Atom momenta: 3 H -7.643111e-03 -4.810023e-03 -7.095354e-03 -6.368522e-01 -4.007889e-01 -5.912111e-01 > Atom momenta: 4 H -7.774049e-03 -4.971475e-03 7.097414e-03 -6.477625e-01 -4.142416e-01 5.913827e-01 > Atom momenta: 5 H 5.620557e-03 7.209500e-03 -1.205011e-02 4.683256e-01 6.007222e-01 -1.004060e+00 > Atom momenta: 6 H 5.373330e-03 7.257830e-03 1.214008e-02 4.477257e-01 6.047491e-01 1.011556e+00 > Atom momenta: 7 H 5.751964e-03 -1.431595e-02 -1.260349e-05 4.792748e-01 -1.192858e+00 -1.050169e-03 < Energy of MO: 0 occ -1.296606e+00 -3.528273e+01 < Energy of MO: 1 occ -8.489961e-01 -2.310255e+01 < Energy of MO: 2 occ -5.677509e-01 -1.544941e+01 < Energy of MO: 3 occ -5.624242e-01 -1.530446e+01 < Energy of MO: 4 occ -4.997244e-01 -1.359830e+01 < Energy of MO: 5 occ -4.381052e-01 -1.192155e+01 < Energy of MO: 6 occ -4.317563e-01 -1.174878e+01 < Energy of MO: 7 unocc 1.407291e-01 3.829465e+00 < Energy of MO: 8 unocc 1.509333e-01 4.107138e+00 < Energy of MO: 9 unocc 1.615524e-01 4.396099e+00 < Energy of MO: 10 unocc 1.659185e-01 4.514909e+00 < Energy of MO: 11 unocc 1.792992e-01 4.879020e+00 < Energy of MO: 12 unocc 1.903746e-01 5.180398e+00 < Energy of MO: 13 unocc 1.963594e-01 5.343253e+00 > Energy of MO: 0 occ -3.524628e+00 -9.591077e+01 > Energy of MO: 1 occ -3.074288e+00 -8.365630e+01 > Energy of MO: 2 occ -2.774713e+00 -7.550438e+01 > Energy of MO: 3 occ -2.772853e+00 -7.545378e+01 > Energy of MO: 4 occ -2.678578e+00 -7.288841e+01 > Energy of MO: 5 occ -2.613329e+00 -7.111287e+01 > Energy of MO: 6 occ -2.552785e+00 -6.946537e+01 > Energy of MO: 7 unocc -2.489543e+00 -6.774444e+01 > Energy of MO: 8 unocc -2.455571e+00 -6.682001e+01 > Energy of MO: 9 unocc -2.453642e+00 -6.676753e+01 > Energy of MO: 10 unocc -2.402151e+00 -6.536639e+01 > Energy of MO: 11 unocc -2.052532e+00 -5.585269e+01 > Energy of MO: 12 unocc -1.983975e+00 -5.398713e+01 > Energy of MO: 13 unocc -1.964941e+00 -5.346920e+01 < Electronic energy(SCF): -1.229907e+01 -3.346775e+02 > Electronic energy(SCF): 3.853393e+00 1.048570e+02 < Core repulsion energy: 2.185265e+01 5.946456e+02 > Core repulsion energy: 2.184046e+01 5.943140e+02 < Total Dipole moment(SCF): -1.962195e-02 -3.371261e-02 -1.468380e-02 4.167944e-02 -4.987404e-02 -8.568894e-02 -3.732252e-02 1.059386e-01 > Total Dipole moment(SCF): 6.750989e+00 -1.680666e-01 -1.799740e-02 6.753104e+00 1.715931e+01 -4.271829e-01 -4.574484e-02 1.716468e+01 < Electronic Dipole moment(SCF): 8.050597e-03 -2.241406e-02 -5.597604e-04 2.382258e-02 2.046258e-02 -5.697086e-02 -1.422769e-03 6.055097e-02 > Electronic Dipole moment(SCF): 6.779437e+00 -1.566638e-01 -3.857966e-03 6.781248e+00 1.723161e+01 -3.981997e-01 -9.805973e-03 1.723622e+01 < Core Dipole moment: -2.767255e-02 -1.129856e-02 -1.412404e-02 3.305928e-02 -7.033662e-02 -2.871808e-02 -3.589975e-02 8.402833e-02 > Core Dipole moment: -2.844803e-02 -1.140285e-02 -1.413943e-02 3.375262e-02 -7.230769e-02 -2.898316e-02 -3.593886e-02 8.579061e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.698905e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.685627e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.258004e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.741167e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.820130e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.838210e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.849335e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.338475e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -7.630715e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.547220e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Core kinetic: 4.845969e-06 1.318666e-04 < Core repulsion: 2.185265e+01 5.946456e+02 > Core kinetic: 8.344039e-03 2.270547e-01 > Core repulsion: 2.184046e+01 5.943140e+02 < (inc. core rep.): -1.229907e+01 -3.346775e+02 < Total: -1.229907e+01 -3.346774e+02 < Error: 7.215366e-10 1.963417e-08 > (inc. core rep.): 3.853393e+00 1.048570e+02 > Total: 3.861737e+00 1.050840e+02 > Error: 6.678942e-03 1.817447e-01 < Atom coordinates: 0 C -3.412031e-06 3.778328e-02 -2.638166e-06 -1.805569e-06 1.999405e-02 -1.396057e-06 < Atom coordinates: 1 C 2.822875e+00 -2.833932e-02 3.779520e-03 1.493801e+00 -1.499652e-02 2.000036e-03 < Atom coordinates: 2 H -6.614399e-01 1.967423e+00 1.889442e-03 -3.500189e-01 1.041116e+00 9.998496e-04 < Atom coordinates: 3 H -6.956076e-01 -9.835518e-01 -1.738471e+00 -3.680997e-01 -5.204732e-01 -9.199594e-01 < Atom coordinates: 4 H -6.992082e-01 -9.841345e-01 1.703728e+00 -3.700050e-01 -5.207815e-01 9.015741e-01 < Atom coordinates: 5 H 3.499602e+00 9.826311e-01 -1.702037e+00 1.851909e+00 5.199860e-01 -9.006793e-01 < Atom coordinates: 6 H 3.458225e+00 9.901881e-01 1.719613e+00 1.830014e+00 5.239850e-01 9.099800e-01 < Atom coordinates: 7 H 3.514913e+00 -1.965509e+00 2.028815e-06 1.860012e+00 -1.040102e+00 1.073603e-06 > Atom coordinates: 0 C -4.853208e-06 3.780860e-02 -5.327643e-07 -2.568207e-06 2.000745e-02 -2.819267e-07 > Atom coordinates: 1 C 2.822974e+00 -2.835148e-02 3.779358e-03 1.493853e+00 -1.500296e-02 1.999950e-03 > Atom coordinates: 2 H -6.627989e-01 1.969099e+00 1.882302e-03 -3.507381e-01 1.042002e+00 9.960712e-04 > Atom coordinates: 3 H -6.970419e-01 -9.845048e-01 -1.739879e+00 -3.688587e-01 -5.209775e-01 -9.207043e-01 > Atom coordinates: 4 H -7.006570e-01 -9.851020e-01 1.705108e+00 -3.707717e-01 -5.212935e-01 9.023045e-01 > Atom coordinates: 5 H 3.500638e+00 9.840100e-01 -1.704337e+00 1.852458e+00 5.207157e-01 -9.018962e-01 > Atom coordinates: 6 H 3.459207e+00 9.915780e-01 1.721928e+00 1.830533e+00 5.247205e-01 9.112051e-01 > Atom coordinates: 7 H 3.515970e+00 -1.968190e+00 -2.364240e-06 1.860571e+00 -1.041521e+00 -1.251102e-06 < Center of Mass: 1.409688e+00 4.008515e-03 9.965586e-04 7.459748e-01 2.121215e-03 5.273561e-04 > Center of Mass: 1.409688e+00 4.008513e-03 9.965584e-04 7.459748e-01 2.121214e-03 5.273560e-04 < Atom momenta: 0 C -4.335649e-04 -1.428935e-03 -3.352015e-04 -3.612622e-02 -1.190641e-01 -2.793022e-02 < Atom momenta: 1 C 2.031423e-04 8.350471e-04 8.639502e-06 1.692657e-02 6.957920e-02 7.198752e-04 < Atom momenta: 2 H -3.812416e-04 3.152293e-04 -3.029299e-06 -3.176645e-02 2.626607e-02 -2.524123e-04 < Atom momenta: 3 H 5.881566e-06 5.398944e-04 8.167591e-04 4.900737e-04 4.498600e-02 6.805538e-02 < Atom momenta: 4 H -1.016149e-04 3.722004e-04 -5.222736e-04 -8.466927e-03 3.101311e-02 -4.351777e-02 < Atom momenta: 5 H 1.914286e-04 -2.824660e-04 4.162521e-04 1.595054e-02 -2.353611e-02 3.468366e-02 < Atom momenta: 6 H 2.747122e-04 -3.027327e-04 -4.027760e-04 2.289004e-02 -2.522480e-02 -3.356078e-02 < Atom momenta: 7 H 2.412566e-04 -4.823768e-05 2.162974e-05 2.010239e-02 -4.019341e-03 1.802270e-03 > Atom momenta: 0 C -6.079260e-04 1.790583e-03 -6.725490e-05 -5.065464e-02 1.491979e-01 -5.603926e-03 > Atom momenta: 1 C 1.282589e-02 -7.104525e-04 -1.200732e-05 1.068700e+00 -5.919753e-02 -1.000494e-03 > Atom momenta: 2 H -1.486512e-02 1.816571e-02 -7.903213e-05 -1.238617e+00 1.513634e+00 -6.585248e-03 > Atom momenta: 3 H -1.528160e-02 -9.613509e-03 -1.418011e-02 -1.273319e+00 -8.010331e-01 -1.181539e+00 > Atom momenta: 4 H -1.554326e-02 -9.935848e-03 1.418377e-02 -1.295122e+00 -8.278915e-01 1.181844e+00 > Atom momenta: 5 H 1.123462e-02 1.441246e-02 -2.408923e-02 9.361102e-01 1.200899e+00 -2.007203e+00 > Atom momenta: 6 H 1.074040e-02 1.450917e-02 2.426912e-02 8.949300e-01 1.208957e+00 2.022192e+00 > Atom momenta: 7 H 1.149699e-02 -2.861811e-02 -2.525618e-05 9.579718e-01 -2.384566e+00 -2.104438e-03 < Energy of MO: 0 occ -1.296614e+00 -3.528294e+01 < Energy of MO: 1 occ -8.490087e-01 -2.310289e+01 < Energy of MO: 2 occ -5.677482e-01 -1.544934e+01 < Energy of MO: 3 occ -5.624287e-01 -1.530459e+01 < Energy of MO: 4 occ -4.997278e-01 -1.359839e+01 < Energy of MO: 5 occ -4.381050e-01 -1.192154e+01 < Energy of MO: 6 occ -4.317629e-01 -1.174896e+01 < Energy of MO: 7 unocc 1.407295e-01 3.829476e+00 < Energy of MO: 8 unocc 1.509392e-01 4.107298e+00 < Energy of MO: 9 unocc 1.615601e-01 4.396309e+00 < Energy of MO: 10 unocc 1.659195e-01 4.514935e+00 < Energy of MO: 11 unocc 1.792992e-01 4.879019e+00 < Energy of MO: 12 unocc 1.903813e-01 5.180579e+00 < Energy of MO: 13 unocc 1.963569e-01 5.343187e+00 > Energy of MO: 0 occ -3.521535e+00 -9.582660e+01 > Energy of MO: 1 occ -3.071955e+00 -8.359281e+01 > Energy of MO: 2 occ -2.772591e+00 -7.544664e+01 > Energy of MO: 3 occ -2.770736e+00 -7.539616e+01 > Energy of MO: 4 occ -2.676409e+00 -7.282937e+01 > Energy of MO: 5 occ -2.611119e+00 -7.105272e+01 > Energy of MO: 6 occ -2.550735e+00 -6.940958e+01 > Energy of MO: 7 unocc -2.487628e+00 -6.769236e+01 > Energy of MO: 8 unocc -2.453451e+00 -6.676234e+01 > Energy of MO: 9 unocc -2.451525e+00 -6.670992e+01 > Energy of MO: 10 unocc -2.399856e+00 -6.530393e+01 > Energy of MO: 11 unocc -2.050079e+00 -5.578595e+01 > Energy of MO: 12 unocc -1.981554e+00 -5.392127e+01 > Energy of MO: 13 unocc -1.962461e+00 -5.340172e+01 < Electronic energy(SCF): -1.229908e+01 -3.346777e+02 > Electronic energy(SCF): 3.834610e+00 1.043459e+02 < Core repulsion energy: 2.185277e+01 5.946488e+02 > Core repulsion energy: 2.182539e+01 5.939037e+02 < Total Dipole moment(SCF): -1.957542e-02 -3.365960e-02 -1.465687e-02 4.160517e-02 -4.975577e-02 -8.555419e-02 -3.725407e-02 1.057498e-01 > Total Dipole moment(SCF): 6.762035e+00 -1.684918e-01 -1.803368e-02 6.764158e+00 1.718738e+01 -4.282635e-01 -4.583705e-02 1.719278e+01 < Electronic Dipole moment(SCF): 8.079178e-03 -2.240730e-02 -5.582661e-04 2.382587e-02 2.053523e-02 -5.695369e-02 -1.418971e-03 6.055932e-02 > Electronic Dipole moment(SCF): 6.791435e+00 -1.570048e-01 -3.900402e-03 6.793251e+00 1.726211e+01 -3.990664e-01 -9.913836e-03 1.726672e+01 < Core Dipole moment: -2.765460e-02 -1.125230e-02 -1.409861e-02 3.301760e-02 -7.029100e-02 -2.860051e-02 -3.583510e-02 8.392239e-02 > Core Dipole moment: -2.940000e-02 -1.148702e-02 -1.413328e-02 3.458412e-02 -7.472736e-02 -2.919710e-02 -3.592321e-02 8.790407e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.698874e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.685582e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.257859e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.741128e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.820045e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.838088e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.849205e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.338238e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -7.686966e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.549068e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Core kinetic: 1.089310e-05 2.964187e-04 < Core repulsion: 2.185277e+01 5.946488e+02 > Core kinetic: 1.874187e-02 5.099964e-01 > Core repulsion: 2.182539e+01 5.939037e+02 < (inc. core rep.): -1.229908e+01 -3.346777e+02 < Total: -1.229907e+01 -3.346774e+02 < Error: 1.636071e-09 4.452011e-08 > (inc. core rep.): 3.834610e+00 1.043459e+02 > Total: 3.853352e+00 1.048559e+02 > Error: 1.506348e-02 4.099014e-01 < Atom coordinates: 0 C -7.675902e-06 3.776922e-02 -5.934553e-06 -4.061913e-06 1.998661e-02 -3.140430e-06 < Atom coordinates: 1 C 2.822877e+00 -2.833111e-02 3.779605e-03 1.493802e+00 -1.499218e-02 2.000081e-03 < Atom coordinates: 2 H -6.614846e-01 1.967460e+00 1.889087e-03 -3.500426e-01 1.041135e+00 9.996617e-04 < Atom coordinates: 3 H -6.956070e-01 -9.834885e-01 -1.738376e+00 -3.680993e-01 -5.204397e-01 -9.199088e-01 < Atom coordinates: 4 H -6.992201e-01 -9.840908e-01 1.703667e+00 -3.700113e-01 -5.207584e-01 9.015417e-01 < Atom coordinates: 5 H 3.499624e+00 9.825980e-01 -1.701989e+00 1.851921e+00 5.199685e-01 -9.006535e-01 < Atom coordinates: 6 H 3.458257e+00 9.901526e-01 1.719566e+00 1.830031e+00 5.239662e-01 9.099550e-01 < Atom coordinates: 7 H 3.514942e+00 -1.965514e+00 4.564657e-06 1.860027e+00 -1.040105e+00 2.415512e-06 > Atom coordinates: 0 C -1.078869e-05 3.782622e-02 -1.191966e-06 -5.709129e-06 2.001677e-02 -6.307613e-07 > Atom coordinates: 1 C 2.823100e+00 -2.835847e-02 3.779240e-03 1.493920e+00 -1.500666e-02 1.999888e-03 > Atom coordinates: 2 H -6.645414e-01 1.971228e+00 1.873043e-03 -3.516602e-01 1.043129e+00 9.911715e-04 > Atom coordinates: 3 H -6.988333e-01 -9.856315e-01 -1.741541e+00 -3.698067e-01 -5.215737e-01 -9.215838e-01 > Atom coordinates: 4 H -7.024790e-01 -9.862664e-01 1.706771e+00 -3.717359e-01 -5.219097e-01 9.031842e-01 > Atom coordinates: 5 H 3.501955e+00 9.856994e-01 -1.707160e+00 1.853155e+00 5.216096e-01 -9.033904e-01 > Atom coordinates: 6 H 3.460466e+00 9.932787e-01 1.724773e+00 1.831200e+00 5.256204e-01 9.127104e-01 > Atom coordinates: 7 H 3.517317e+00 -1.971544e+00 -5.328096e-06 1.861284e+00 -1.043296e+00 -2.819507e-06 < Center of Mass: 1.409688e+00 4.008516e-03 9.965591e-04 7.459748e-01 2.121215e-03 5.273564e-04 > Center of Mass: 1.409688e+00 4.008511e-03 9.965585e-04 7.459748e-01 2.121213e-03 5.273560e-04 < Atom momenta: 0 C -6.501479e-04 -2.142258e-03 -5.025798e-04 -5.417272e-02 -1.785008e-01 -4.187680e-02 < Atom momenta: 1 C 3.046058e-04 1.251999e-03 1.296883e-05 2.538088e-02 1.043212e-01 1.080611e-03 < Atom momenta: 2 H -5.716542e-04 4.723796e-04 -4.543162e-06 -4.763234e-02 3.936041e-02 -3.785530e-04 < Atom momenta: 3 H 8.617392e-06 8.094559e-04 1.224508e-03 7.180329e-04 6.744685e-02 1.020305e-01 < Atom momenta: 4 H -1.525425e-04 5.580379e-04 -7.829975e-04 -1.271040e-02 4.649777e-02 -6.524224e-02 < Atom momenta: 5 H 2.872121e-04 -4.234982e-04 6.240554e-04 2.393157e-02 -3.528743e-02 5.199859e-02 < Atom momenta: 6 H 4.121117e-04 -4.539019e-04 -6.038542e-04 3.433866e-02 -3.782078e-02 -5.031536e-02 < Atom momenta: 7 H 3.617976e-04 -7.221459e-05 3.244224e-05 3.014631e-02 -6.017186e-03 2.703207e-03 > Atom momenta: 0 C -8.896287e-04 2.688800e-03 -9.979604e-05 -7.412715e-02 2.240407e-01 -8.315374e-03 > Atom momenta: 1 C 1.922873e-02 -1.066766e-03 -1.806085e-05 1.602209e+00 -8.888691e-02 -1.504897e-03 > Atom momenta: 2 H -2.228439e-02 2.721085e-02 -1.182058e-04 -1.856817e+00 2.267308e+00 -9.849345e-03 > Atom momenta: 3 H -2.291082e-02 -1.440397e-02 -2.124372e-02 -1.909014e+00 -1.200192e+00 -1.770105e+00 > Atom momenta: 4 H -2.330281e-02 -1.488605e-02 2.124809e-02 -1.941676e+00 -1.240360e+00 1.770469e+00 > Atom momenta: 5 H 1.683574e-02 2.160241e-02 -3.610647e-02 1.402816e+00 1.799992e+00 -3.008525e+00 > Atom momenta: 6 H 1.609499e-02 2.174759e-02 3.637618e-02 1.341094e+00 1.812090e+00 3.030998e+00 > Atom momenta: 7 H 1.722819e-02 -4.289286e-02 -3.800970e-05 1.435516e+00 -3.573992e+00 -3.167109e-03 < Energy of MO: 0 occ -1.296624e+00 -3.528323e+01 < Energy of MO: 1 occ -8.490264e-01 -2.310337e+01 < Energy of MO: 2 occ -5.677443e-01 -1.544923e+01 < Energy of MO: 3 occ -5.624351e-01 -1.530476e+01 < Energy of MO: 4 occ -4.997326e-01 -1.359852e+01 < Energy of MO: 5 occ -4.381046e-01 -1.192153e+01 < Energy of MO: 6 occ -4.317724e-01 -1.174922e+01 < Energy of MO: 7 unocc 1.407301e-01 3.829492e+00 < Energy of MO: 8 unocc 1.509474e-01 4.107520e+00 < Energy of MO: 9 unocc 1.615710e-01 4.396605e+00 < Energy of MO: 10 unocc 1.659207e-01 4.514969e+00 < Energy of MO: 11 unocc 1.792992e-01 4.879019e+00 < Energy of MO: 12 unocc 1.903906e-01 5.180834e+00 < Energy of MO: 13 unocc 1.963536e-01 5.343095e+00 > Energy of MO: 0 occ -3.517206e+00 -9.570881e+01 > Energy of MO: 1 occ -3.068685e+00 -8.350383e+01 > Energy of MO: 2 occ -2.769616e+00 -7.536570e+01 > Energy of MO: 3 occ -2.767767e+00 -7.531538e+01 > Energy of MO: 4 occ -2.673369e+00 -7.274665e+01 > Energy of MO: 5 occ -2.608018e+00 -7.096834e+01 > Energy of MO: 6 occ -2.547862e+00 -6.933141e+01 > Energy of MO: 7 unocc -2.484944e+00 -6.761931e+01 > Energy of MO: 8 unocc -2.450481e+00 -6.668153e+01 > Energy of MO: 9 unocc -2.448559e+00 -6.662921e+01 > Energy of MO: 10 unocc -2.396637e+00 -6.521633e+01 > Energy of MO: 11 unocc -2.046644e+00 -5.569245e+01 > Energy of MO: 12 unocc -1.978164e+00 -5.382902e+01 > Energy of MO: 13 unocc -1.958989e+00 -5.330724e+01 < Electronic energy(SCF): -1.229909e+01 -3.346779e+02 > Electronic energy(SCF): 3.808315e+00 1.036304e+02 < Core repulsion energy: 2.185293e+01 5.946532e+02 > Core repulsion energy: 2.180434e+01 5.933311e+02 < Total Dipole moment(SCF): -1.951097e-02 -3.358666e-02 -1.462017e-02 4.150290e-02 -4.959194e-02 -8.536879e-02 -3.716078e-02 1.054899e-01 > Total Dipole moment(SCF): 6.777502e+00 -1.690878e-01 -1.807738e-02 6.779635e+00 1.722669e+01 -4.297785e-01 -4.594812e-02 1.723212e+01 < Electronic Dipole moment(SCF): 8.118516e-03 -2.239906e-02 -5.571530e-04 2.383147e-02 2.063521e-02 -5.693275e-02 -1.416142e-03 6.057356e-02 > Electronic Dipole moment(SCF): 6.808235e+00 -1.574828e-01 -3.952631e-03 6.810058e+00 1.730481e+01 -4.002814e-01 -1.004659e-02 1.730944e+01 < Core Dipole moment: -2.762948e-02 -1.118760e-02 -1.406302e-02 3.295936e-02 -7.022715e-02 -2.843604e-02 -3.574464e-02 8.377434e-02 > Core Dipole moment: -3.073381e-02 -1.160502e-02 -1.412474e-02 3.575964e-02 -7.811758e-02 -2.949703e-02 -3.590153e-02 9.089197e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.698823e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.685516e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.257527e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.741140e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.819941e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.837935e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.849039e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.337810e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -7.765887e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.551649e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Core kinetic: 1.933988e-05 5.262690e-04 < Core repulsion: 2.185293e+01 5.946532e+02 > Core kinetic: 3.323919e-02 9.044916e-01 > Core repulsion: 2.180434e+01 5.933311e+02 < (inc. core rep.): -1.229909e+01 -3.346779e+02 < Total: -1.229907e+01 -3.346774e+02 < Error: 2.906285e-09 7.908467e-08 > (inc. core rep.): 3.808315e+00 1.036304e+02 > Total: 3.841554e+00 1.045348e+02 > Error: 2.686161e-02 7.309474e-01 < Atom coordinates: 0 C -1.364313e-05 3.774956e-02 -1.054705e-05 -7.219631e-06 1.997621e-02 -5.581256e-06 < Atom coordinates: 1 C 2.822879e+00 -2.831962e-02 3.779724e-03 1.493803e+00 -1.498610e-02 2.000144e-03 < Atom coordinates: 2 H -6.615472e-01 1.967512e+00 1.888590e-03 -3.500757e-01 1.041163e+00 9.993987e-04 < Atom coordinates: 3 H -6.956060e-01 -9.834000e-01 -1.738242e+00 -3.680988e-01 -5.203928e-01 -9.198379e-01 < Atom coordinates: 4 H -6.992368e-01 -9.840298e-01 1.703581e+00 -3.700202e-01 -5.207261e-01 9.014963e-01 < Atom coordinates: 5 H 3.499656e+00 9.825517e-01 -1.701920e+00 1.851938e+00 5.199439e-01 -9.006174e-01 < Atom coordinates: 6 H 3.458302e+00 9.901030e-01 1.719500e+00 1.830055e+00 5.239399e-01 9.099201e-01 < Atom coordinates: 7 H 3.514981e+00 -1.965522e+00 8.114528e-06 1.860048e+00 -1.040110e+00 4.294023e-06 > Atom coordinates: 0 C -1.885291e-05 3.785092e-02 -2.103211e-06 -9.976528e-06 2.002984e-02 -1.112971e-06 > Atom coordinates: 1 C 2.823276e+00 -2.836827e-02 3.779074e-03 1.494014e+00 -1.501184e-02 1.999800e-03 > Atom coordinates: 2 H -6.669791e-01 1.974204e+00 1.860128e-03 -3.529502e-01 1.044703e+00 9.843373e-04 > Atom coordinates: 3 H -7.013397e-01 -9.872067e-01 -1.743864e+00 -3.711330e-01 -5.224073e-01 -9.228131e-01 > Atom coordinates: 4 H -7.050283e-01 -9.878944e-01 1.709094e+00 -3.730849e-01 -5.227712e-01 9.044138e-01 > Atom coordinates: 5 H 3.503796e+00 9.880623e-01 -1.711110e+00 1.854129e+00 5.228601e-01 -9.054803e-01 > Atom coordinates: 6 H 3.462226e+00 9.956575e-01 1.728752e+00 1.832131e+00 5.268793e-01 9.148160e-01 > Atom coordinates: 7 H 3.519201e+00 -1.976236e+00 -9.494331e-06 1.862281e+00 -1.045779e+00 -5.024184e-06 < Center of Mass: 1.409688e+00 4.008517e-03 9.965597e-04 7.459748e-01 2.121216e-03 5.273567e-04 > Center of Mass: 1.409688e+00 4.008509e-03 9.965586e-04 7.459748e-01 2.121212e-03 5.273561e-04 < Atom momenta: 0 C -8.664885e-04 -2.854218e-03 -6.696935e-04 -7.219902e-02 -2.378240e-01 -5.580133e-02 < Atom momenta: 1 C 4.059342e-04 1.668273e-03 1.730979e-05 3.382394e-02 1.390066e-01 1.442315e-03 < Atom momenta: 2 H -7.618172e-04 6.289747e-04 -6.055300e-06 -6.347742e-02 5.240849e-02 -5.045499e-04 < Atom momenta: 3 H 1.110681e-05 1.078557e-03 1.631502e-03 9.254602e-04 8.986938e-02 1.359428e-01 < Atom momenta: 4 H -2.036148e-04 7.435634e-04 -1.043226e-03 -1.696593e-02 6.195645e-02 -8.692540e-02 < Atom momenta: 5 H 3.830802e-04 -5.642915e-04 8.314720e-04 3.191966e-02 -4.701885e-02 6.928131e-02 < Atom momenta: 6 H 5.495652e-04 -6.048367e-04 -8.045614e-04 4.579180e-02 -5.039723e-02 -6.703902e-02 < Atom momenta: 7 H 4.822340e-04 -9.602203e-05 4.325201e-05 4.018151e-02 -8.000909e-03 3.603917e-03 > Atom momenta: 0 C -1.144454e-03 3.590468e-03 -1.311414e-04 -9.536017e-02 2.991710e-01 -1.092719e-02 > Atom momenta: 1 C 2.561907e-02 -1.424356e-03 -2.417977e-05 2.134675e+00 -1.186826e-01 -2.014748e-03 > Atom momenta: 2 H -2.968774e-02 3.621100e-02 -1.568994e-04 -2.473692e+00 3.017234e+00 -1.307344e-02 > Atom momenta: 3 H -3.052617e-02 -1.917501e-02 -2.827577e-02 -2.543553e+00 -1.597732e+00 -2.356041e+00 > Atom momenta: 4 H -3.104791e-02 -1.981507e-02 2.827954e-02 -2.587027e+00 -1.651065e+00 2.356355e+00 > Atom momenta: 5 H 2.241753e-02 2.877302e-02 -4.809124e-02 1.867911e+00 2.397474e+00 -4.007139e+00 > Atom momenta: 6 H 2.143093e-02 2.896685e-02 4.845061e-02 1.785704e+00 2.413624e+00 4.037083e+00 > Atom momenta: 7 H 2.293875e-02 -5.712690e-02 -5.092027e-05 1.911341e+00 -4.760024e+00 -4.242865e-03 < Energy of MO: 0 occ -1.296638e+00 -3.528360e+01 < Energy of MO: 1 occ -8.490491e-01 -2.310399e+01 < Energy of MO: 2 occ -5.677394e-01 -1.544910e+01 < Energy of MO: 3 occ -5.624433e-01 -1.530498e+01 < Energy of MO: 4 occ -4.997387e-01 -1.359869e+01 < Energy of MO: 5 occ -4.381042e-01 -1.192152e+01 < Energy of MO: 6 occ -4.317844e-01 -1.174955e+01 < Energy of MO: 7 unocc 1.407308e-01 3.829512e+00 < Energy of MO: 8 unocc 1.509579e-01 4.107805e+00 < Energy of MO: 9 unocc 1.615849e-01 4.396983e+00 < Energy of MO: 10 unocc 1.659224e-01 4.515013e+00 < Energy of MO: 11 unocc 1.792992e-01 4.879018e+00 < Energy of MO: 12 unocc 1.904026e-01 5.181161e+00 < Energy of MO: 13 unocc 1.963492e-01 5.342977e+00 > Energy of MO: 0 occ -3.511643e+00 -9.555743e+01 > Energy of MO: 1 occ -3.064476e+00 -8.338930e+01 > Energy of MO: 2 occ -2.765786e+00 -7.526147e+01 > Energy of MO: 3 occ -2.763945e+00 -7.521137e+01 > Energy of MO: 4 occ -2.669457e+00 -7.264021e+01 > Energy of MO: 5 occ -2.604021e+00 -7.085958e+01 > Energy of MO: 6 occ -2.544164e+00 -6.923078e+01 > Energy of MO: 7 unocc -2.481485e+00 -6.752520e+01 > Energy of MO: 8 unocc -2.446660e+00 -6.657755e+01 > Energy of MO: 9 unocc -2.444742e+00 -6.652535e+01 > Energy of MO: 10 unocc -2.392490e+00 -6.510348e+01 > Energy of MO: 11 unocc -2.042223e+00 -5.557217e+01 > Energy of MO: 12 unocc -1.973804e+00 -5.371037e+01 > Energy of MO: 13 unocc -1.954525e+00 -5.318577e+01 < Electronic energy(SCF): -1.229910e+01 -3.346782e+02 > Electronic energy(SCF): 3.774511e+00 1.027105e+02 < Core repulsion energy: 2.185314e+01 5.946590e+02 > Core repulsion energy: 2.177739e+01 5.925978e+02 < Total Dipole moment(SCF): -1.942792e-02 -3.349244e-02 -1.457256e-02 4.137085e-02 -4.938086e-02 -8.512931e-02 -3.703976e-02 1.051542e-01 > Total Dipole moment(SCF): 6.797385e+00 -1.698553e-01 -1.813656e-02 6.799531e+00 1.727723e+01 -4.317292e-01 -4.609856e-02 1.728269e+01 < Electronic Dipole moment(SCF): 8.169278e-03 -2.238795e-02 -5.552645e-04 2.383833e-02 2.076424e-02 -5.690451e-02 -1.411342e-03 6.059100e-02 > Electronic Dipole moment(SCF): 6.829835e+00 -1.580983e-01 -4.022646e-03 6.831666e+00 1.735971e+01 -4.018459e-01 -1.022455e-02 1.736437e+01 < Core Dipole moment: -2.759720e-02 -1.110449e-02 -1.401730e-02 3.288464e-02 -7.014510e-02 -2.822480e-02 -3.562842e-02 8.358444e-02 > Core Dipole moment: -3.245051e-02 -1.175701e-02 -1.411392e-02 3.728895e-02 -8.248099e-02 -2.988333e-02 -3.587401e-02 9.477907e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.698757e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.685438e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.257149e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.741115e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.819791e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.837744e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.848829e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.337325e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -7.867626e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.554953e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Core kinetic: 3.016718e-05 8.208974e-04 < Core repulsion: 2.185314e+01 5.946590e+02 > Core kinetic: 5.177743e-02 1.408947e+00 > Core repulsion: 2.177739e+01 5.925978e+02 < (inc. core rep.): -1.229910e+01 -3.346782e+02 < Total: -1.229907e+01 -3.346774e+02 < Error: 4.507811e-09 1.226648e-07 > (inc. core rep.): 3.774511e+00 1.027105e+02 > Total: 3.826289e+00 1.041194e+02 > Error: 4.212714e-02 1.146347e+00 < Atom coordinates: 0 C -2.131145e-05 3.772431e-02 -1.647323e-05 -1.127754e-05 1.996284e-02 -8.717256e-06 < Atom coordinates: 1 C 2.822883e+00 -2.830486e-02 3.779878e-03 1.493805e+00 -1.497828e-02 2.000225e-03 < Atom coordinates: 2 H -6.616275e-01 1.967578e+00 1.887951e-03 -3.501182e-01 1.041198e+00 9.990606e-04 < Atom coordinates: 3 H -6.956049e-01 -9.832862e-01 -1.738070e+00 -3.680982e-01 -5.203326e-01 -9.197468e-01 < Atom coordinates: 4 H -6.992583e-01 -9.839514e-01 1.703471e+00 -3.700316e-01 -5.206846e-01 9.014381e-01 < Atom coordinates: 5 H 3.499696e+00 9.824921e-01 -1.701833e+00 1.851959e+00 5.199124e-01 -9.005710e-01 < Atom coordinates: 6 H 3.458360e+00 9.900392e-01 1.719415e+00 1.830085e+00 5.239062e-01 9.098752e-01 < Atom coordinates: 7 H 3.515032e+00 -1.965532e+00 1.267813e-05 1.860075e+00 -1.040115e+00 6.708978e-06 > Atom coordinates: 0 C -2.879847e-05 3.788272e-02 -3.255681e-06 -1.523949e-05 2.004667e-02 -1.722832e-06 > Atom coordinates: 1 C 2.823503e+00 -2.838088e-02 3.778859e-03 1.494134e+00 -1.501852e-02 1.999686e-03 > Atom coordinates: 2 H -6.701104e-01 1.978021e+00 1.843611e-03 -3.546071e-01 1.046723e+00 9.755967e-04 > Atom coordinates: 3 H -7.045596e-01 -9.892284e-01 -1.746845e+00 -3.728369e-01 -5.234771e-01 -9.243906e-01 > Atom coordinates: 4 H -7.083032e-01 -9.899835e-01 1.712076e+00 -3.748179e-01 -5.238767e-01 9.059914e-01 > Atom coordinates: 5 H 3.506160e+00 9.910968e-01 -1.716182e+00 1.855380e+00 5.244658e-01 -9.081642e-01 > Atom coordinates: 6 H 3.464486e+00 9.987124e-01 1.733861e+00 1.833327e+00 5.284959e-01 9.175200e-01 > Atom coordinates: 7 H 3.521620e+00 -1.982260e+00 -1.488003e-05 1.863561e+00 -1.048967e+00 -7.874173e-06 < Center of Mass: 1.409688e+00 4.008518e-03 9.965606e-04 7.459748e-01 2.121217e-03 5.273571e-04 > Center of Mass: 1.409688e+00 4.008506e-03 9.965588e-04 7.459748e-01 2.121210e-03 5.273562e-04 < Atom momenta: 0 C -1.082505e-03 -3.564365e-03 -8.364548e-04 -9.019831e-02 -2.969960e-01 -6.969649e-02 < Atom momenta: 1 C 5.070815e-04 2.083644e-03 2.166631e-05 4.225190e-02 1.736169e-01 1.805317e-03 < Atom momenta: 2 H -9.516479e-04 7.848311e-04 -7.564953e-06 -7.929481e-02 6.539502e-02 -6.303398e-04 < Atom momenta: 3 H 1.326765e-05 1.347046e-03 2.037489e-03 1.105510e-03 1.122409e-01 1.697711e-01 < Atom momenta: 4 H -2.548800e-04 9.286741e-04 -1.302793e-03 -2.123754e-02 7.738055e-02 -1.085535e-01 < Atom momenta: 5 H 4.790614e-04 -7.047671e-04 1.038373e-03 3.991717e-02 -5.872379e-02 8.652110e-02 < Atom momenta: 6 H 6.870915e-04 -7.554599e-04 -1.004774e-03 5.725099e-02 -6.294770e-02 -8.372149e-02 < Atom momenta: 7 H 6.025309e-04 -1.196040e-04 5.405816e-05 5.020510e-02 -9.965847e-03 4.504325e-03 > Atom momenta: 0 C -1.363181e-03 4.496616e-03 -1.609581e-04 -1.135853e-01 3.746746e-01 -1.341162e-02 > Atom momenta: 1 C 3.199213e-02 -1.783581e-03 -3.040130e-05 2.665702e+00 -1.486146e-01 -2.533148e-03 > Atom momenta: 2 H -3.706994e-02 4.515165e-02 -1.949251e-04 -3.088804e+00 3.762202e+00 -1.624188e-02 > Atom momenta: 3 H -3.812303e-02 -2.392033e-02 -3.526600e-02 -3.176552e+00 -1.993130e+00 -2.938493e+00 > Atom momenta: 4 H -3.877382e-02 -2.471603e-02 3.526749e-02 -3.230778e+00 -2.059431e+00 2.938617e+00 > Atom momenta: 5 H 2.797370e-02 3.591820e-02 -6.003325e-02 2.330872e+00 2.992837e+00 -5.002192e+00 > Atom momenta: 6 H 2.674216e-02 3.616087e-02 6.048209e-02 2.228255e+00 3.013057e+00 5.039591e+00 > Atom momenta: 7 H 2.862198e-02 -7.130739e-02 -6.403885e-05 2.384889e+00 -5.941595e+00 -5.335953e-03 MPI processes: 2 MKL_NUM_THREADS:4 OMP_NUM_THREADS:2 command: mpirun -np 2 ../src/molds c2h6_pm3pddg_force.in > temp.dat command: diff c2h6_pm3pddg_force.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < Energy of MO: 0 occ -1.296600e+00 -3.528257e+01 < Energy of MO: 1 occ -8.489860e-01 -2.310227e+01 < Energy of MO: 2 occ -5.677530e-01 -1.544947e+01 < Energy of MO: 3 occ -5.624206e-01 -1.530436e+01 < Energy of MO: 4 occ -4.997217e-01 -1.359823e+01 < Energy of MO: 5 occ -4.381053e-01 -1.192155e+01 < Energy of MO: 6 occ -4.317509e-01 -1.174863e+01 < Energy of MO: 7 unocc 1.407288e-01 3.829457e+00 < Energy of MO: 8 unocc 1.509286e-01 4.107010e+00 < Energy of MO: 9 unocc 1.615462e-01 4.395930e+00 < Energy of MO: 10 unocc 1.659177e-01 4.514887e+00 < Energy of MO: 11 unocc 1.792993e-01 4.879021e+00 < Energy of MO: 12 unocc 1.903692e-01 5.180251e+00 < Energy of MO: 13 unocc 1.963613e-01 5.343305e+00 > Energy of MO: 0 occ -3.527103e+00 -9.597812e+01 > Energy of MO: 1 occ -3.076154e+00 -8.370707e+01 > Energy of MO: 2 occ -2.776409e+00 -7.555053e+01 > Energy of MO: 3 occ -2.774546e+00 -7.549984e+01 > Energy of MO: 4 occ -2.680313e+00 -7.293562e+01 > Energy of MO: 5 occ -2.615095e+00 -7.116092e+01 > Energy of MO: 6 occ -2.554424e+00 -6.950998e+01 > Energy of MO: 7 unocc -2.491072e+00 -6.778606e+01 > Energy of MO: 8 unocc -2.457266e+00 -6.686614e+01 > Energy of MO: 9 unocc -2.455335e+00 -6.681359e+01 > Energy of MO: 10 unocc -2.403986e+00 -6.541630e+01 > Energy of MO: 11 unocc -2.054494e+00 -5.590606e+01 > Energy of MO: 12 unocc -1.985911e+00 -5.403982e+01 > Energy of MO: 13 unocc -1.966925e+00 -5.352318e+01 < Electronic energy(SCF): -1.229907e+01 -3.346774e+02 > Electronic energy(SCF): 3.868416e+00 1.052658e+02 < Total Dipole moment(SCF): -1.966020e-02 -3.375670e-02 -1.470642e-02 4.174107e-02 -4.997125e-02 -8.580099e-02 -3.738000e-02 1.060952e-01 > Total Dipole moment(SCF): 6.742153e+00 -1.677261e-01 -1.797682e-02 6.744263e+00 1.713685e+01 -4.263173e-01 -4.569252e-02 1.714221e+01 < Electronic Dipole moment(SCF): 8.026715e-03 -2.242112e-02 -5.620179e-04 2.382122e-02 2.040188e-02 -5.698881e-02 -1.428507e-03 6.054751e-02 > Electronic Dipole moment(SCF): 6.769840e+00 -1.563905e-01 -3.832416e-03 6.771647e+00 1.720722e+01 -3.975051e-01 -9.741032e-03 1.721181e+01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.698901e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.685691e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.257965e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.741209e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.820160e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.838387e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.849500e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.338696e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -7.585795e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.545737e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < (inc. core rep.): -1.229907e+01 -3.346774e+02 < Total: -1.229907e+01 -3.346774e+02 > (inc. core rep.): 3.868416e+00 1.052658e+02 > Total: 3.868416e+00 1.052658e+02 < Energy of MO: 0 occ -1.296602e+00 -3.528261e+01 < Energy of MO: 1 occ -8.489886e-01 -2.310234e+01 < Energy of MO: 2 occ -5.677525e-01 -1.544946e+01 < Energy of MO: 3 occ -5.624214e-01 -1.530439e+01 < Energy of MO: 4 occ -4.997224e-01 -1.359825e+01 < Energy of MO: 5 occ -4.381054e-01 -1.192155e+01 < Energy of MO: 6 occ -4.317522e-01 -1.174867e+01 < Energy of MO: 7 unocc 1.407289e-01 3.829458e+00 < Energy of MO: 8 unocc 1.509298e-01 4.107043e+00 < Energy of MO: 9 unocc 1.615477e-01 4.395972e+00 < Energy of MO: 10 unocc 1.659180e-01 4.514894e+00 < Energy of MO: 11 unocc 1.792993e-01 4.879021e+00 < Energy of MO: 12 unocc 1.903706e-01 5.180288e+00 < Energy of MO: 13 unocc 1.963608e-01 5.343293e+00 > Energy of MO: 0 occ -3.526484e+00 -9.596127e+01 > Energy of MO: 1 occ -3.075687e+00 -8.369438e+01 > Energy of MO: 2 occ -2.775985e+00 -7.553899e+01 > Energy of MO: 3 occ -2.774123e+00 -7.548832e+01 > Energy of MO: 4 occ -2.679879e+00 -7.292381e+01 > Energy of MO: 5 occ -2.614654e+00 -7.114891e+01 > Energy of MO: 6 occ -2.554014e+00 -6.949882e+01 > Energy of MO: 7 unocc -2.490690e+00 -6.777566e+01 > Energy of MO: 8 unocc -2.456842e+00 -6.685460e+01 > Energy of MO: 9 unocc -2.454911e+00 -6.680207e+01 > Energy of MO: 10 unocc -2.403527e+00 -6.540382e+01 > Energy of MO: 11 unocc -2.054003e+00 -5.589271e+01 > Energy of MO: 12 unocc -1.985427e+00 -5.402664e+01 > Energy of MO: 13 unocc -1.966429e+00 -5.350968e+01 < Electronic energy(SCF): -1.229907e+01 -3.346774e+02 > Electronic energy(SCF): 3.864661e+00 1.051636e+02 < Core repulsion energy: 2.185258e+01 5.946437e+02 > Core repulsion energy: 2.184953e+01 5.945607e+02 < Total Dipole moment(SCF): -1.965035e-02 -3.374497e-02 -1.470029e-02 4.172479e-02 -4.994622e-02 -8.577118e-02 -3.736442e-02 1.060539e-01 > Total Dipole moment(SCF): 6.744362e+00 -1.678115e-01 -1.799181e-02 6.746473e+00 1.714246e+01 -4.265345e-01 -4.573063e-02 1.714783e+01 < Electronic Dipole moment(SCF): 8.032970e-03 -2.241865e-02 -5.609806e-04 2.382098e-02 2.041778e-02 -5.698252e-02 -1.425871e-03 6.054690e-02 > Electronic Dipole moment(SCF): 6.772239e+00 -1.564592e-01 -3.848654e-03 6.774047e+00 1.721332e+01 -3.976796e-01 -9.782304e-03 1.721791e+01 < Core Dipole moment: -2.768332e-02 -1.132633e-02 -1.413931e-02 3.308432e-02 -7.036400e-02 -2.878865e-02 -3.593855e-02 8.409196e-02 > Core Dipole moment: -2.787715e-02 -1.135239e-02 -1.414316e-02 3.325720e-02 -7.085667e-02 -2.885492e-02 -3.594832e-02 8.453139e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.698912e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.685668e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.258031e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.741193e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.820166e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.838321e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.849444e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.338640e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -7.597019e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.546108e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Core kinetic: 1.212184e-06 3.298547e-05 < Core repulsion: 2.185258e+01 5.946437e+02 > Core kinetic: 2.088166e-03 5.682235e-02 > Core repulsion: 2.184953e+01 5.945607e+02 < (inc. core rep.): -1.229907e+01 -3.346774e+02 < Total: -1.229907e+01 -3.346774e+02 < Error: 1.803375e-10 4.907273e-09 > (inc. core rep.): 3.864661e+00 1.051636e+02 > Total: 3.866749e+00 1.052204e+02 > Error: 1.666862e-03 4.535799e-02 < Atom coordinates: 0 C -8.530814e-07 3.779171e-02 -6.596334e-07 -4.514312e-07 1.999851e-02 -3.490629e-07 < Atom coordinates: 1 C 2.822873e+00 -2.834425e-02 3.779469e-03 1.493800e+00 -1.499913e-02 2.000009e-03 < Atom coordinates: 2 H -6.614131e-01 1.967401e+00 1.889655e-03 -3.500047e-01 1.041104e+00 9.999624e-04 < Atom coordinates: 3 H -6.956081e-01 -9.835898e-01 -1.738529e+00 -3.680999e-01 -5.204933e-01 -9.199899e-01 < Atom coordinates: 4 H -6.992011e-01 -9.841607e-01 1.703765e+00 -3.700013e-01 -5.207954e-01 9.015935e-01 < Atom coordinates: 5 H 3.499588e+00 9.826510e-01 -1.702067e+00 1.851902e+00 5.199965e-01 -9.006948e-01 < Atom coordinates: 6 H 3.458205e+00 9.902094e-01 1.719641e+00 1.830003e+00 5.239962e-01 9.099950e-01 < Atom coordinates: 7 H 3.514896e+00 -1.965505e+00 5.072177e-07 1.860003e+00 -1.040101e+00 2.684080e-07 > Atom coordinates: 0 C -1.222023e-06 3.779804e-02 -1.336050e-07 -6.466670e-07 2.000186e-02 -7.070074e-08 > Atom coordinates: 1 C 2.822898e+00 -2.834729e-02 3.779429e-03 1.493813e+00 -1.500074e-02 1.999988e-03 > Atom coordinates: 2 H -6.617529e-01 1.967820e+00 1.887868e-03 -3.501845e-01 1.041326e+00 9.990168e-04 > Atom coordinates: 3 H -6.959667e-01 -9.838281e-01 -1.738881e+00 -3.682897e-01 -5.206194e-01 -9.201761e-01 > Atom coordinates: 4 H -6.995633e-01 -9.844026e-01 1.704110e+00 -3.701930e-01 -5.209234e-01 9.017762e-01 > Atom coordinates: 5 H 3.499848e+00 9.829958e-01 -1.702642e+00 1.852040e+00 5.201790e-01 -9.009991e-01 > Atom coordinates: 6 H 3.458451e+00 9.905570e-01 1.720220e+00 1.830133e+00 5.241802e-01 9.103013e-01 > Atom coordinates: 7 H 3.515160e+00 -1.966176e+00 -5.903883e-07 1.860143e+00 -1.040455e+00 -3.124200e-07 < Center of Mass: 1.409688e+00 4.008514e-03 9.965584e-04 7.459748e-01 2.121214e-03 5.273560e-04 > Center of Mass: 1.409688e+00 4.008514e-03 9.965583e-04 7.459748e-01 2.121214e-03 5.273559e-04 < Atom momenta: 0 C -2.168219e-04 -7.146981e-04 -1.676456e-04 -1.806640e-02 -5.955128e-02 -1.396885e-02 < Atom momenta: 1 C 1.015918e-04 4.176390e-04 4.317828e-06 8.465002e-03 3.479922e-02 3.597774e-04 < Atom momenta: 2 H -1.906625e-04 1.577079e-04 -1.514678e-06 -1.588670e-02 1.314080e-02 -1.262085e-04 < Atom momenta: 3 H 2.981750e-06 2.700249e-04 4.085058e-04 2.484504e-04 2.249947e-02 3.403821e-02 < Atom momenta: 4 H -5.078346e-05 1.861533e-04 -2.612194e-04 -4.231465e-03 1.551098e-02 -2.176576e-02 < Atom momenta: 5 H 9.570069e-05 -1.412735e-04 2.081908e-04 7.974134e-03 -1.177143e-02 1.734722e-02 < Atom momenta: 6 H 1.373478e-04 -1.514061e-04 -2.014501e-04 1.144432e-02 -1.261572e-02 -1.678557e-02 < Atom momenta: 7 H 1.206458e-04 -2.414732e-05 1.081538e-05 1.005265e-02 -2.012044e-03 9.011774e-04 > Atom momenta: 0 C -3.084033e-04 8.947045e-04 -3.385519e-05 -2.569730e-02 7.455008e-02 -2.820939e-03 > Atom momenta: 1 C 6.414938e-03 -3.550087e-04 -5.994287e-06 5.345163e-01 -2.958064e-02 -4.994661e-04 > Atom momenta: 2 H -7.435225e-03 9.090420e-03 -3.957847e-05 -6.195304e-01 7.574473e-01 -3.297824e-03 > Atom momenta: 3 H -7.643111e-03 -4.810023e-03 -7.095354e-03 -6.368522e-01 -4.007889e-01 -5.912111e-01 > Atom momenta: 4 H -7.774049e-03 -4.971475e-03 7.097414e-03 -6.477625e-01 -4.142416e-01 5.913827e-01 > Atom momenta: 5 H 5.620557e-03 7.209500e-03 -1.205011e-02 4.683256e-01 6.007222e-01 -1.004060e+00 > Atom momenta: 6 H 5.373330e-03 7.257830e-03 1.214008e-02 4.477257e-01 6.047491e-01 1.011556e+00 > Atom momenta: 7 H 5.751964e-03 -1.431595e-02 -1.260349e-05 4.792748e-01 -1.192858e+00 -1.050169e-03 < Energy of MO: 0 occ -1.296606e+00 -3.528273e+01 < Energy of MO: 1 occ -8.489961e-01 -2.310255e+01 < Energy of MO: 2 occ -5.677509e-01 -1.544941e+01 < Energy of MO: 3 occ -5.624242e-01 -1.530446e+01 < Energy of MO: 4 occ -4.997244e-01 -1.359830e+01 < Energy of MO: 5 occ -4.381052e-01 -1.192155e+01 < Energy of MO: 6 occ -4.317563e-01 -1.174878e+01 < Energy of MO: 7 unocc 1.407291e-01 3.829465e+00 < Energy of MO: 8 unocc 1.509333e-01 4.107138e+00 < Energy of MO: 9 unocc 1.615524e-01 4.396099e+00 < Energy of MO: 10 unocc 1.659185e-01 4.514909e+00 < Energy of MO: 11 unocc 1.792992e-01 4.879020e+00 < Energy of MO: 12 unocc 1.903746e-01 5.180398e+00 < Energy of MO: 13 unocc 1.963594e-01 5.343253e+00 > Energy of MO: 0 occ -3.524628e+00 -9.591077e+01 > Energy of MO: 1 occ -3.074288e+00 -8.365630e+01 > Energy of MO: 2 occ -2.774713e+00 -7.550438e+01 > Energy of MO: 3 occ -2.772853e+00 -7.545378e+01 > Energy of MO: 4 occ -2.678578e+00 -7.288841e+01 > Energy of MO: 5 occ -2.613329e+00 -7.111287e+01 > Energy of MO: 6 occ -2.552785e+00 -6.946537e+01 > Energy of MO: 7 unocc -2.489543e+00 -6.774444e+01 > Energy of MO: 8 unocc -2.455571e+00 -6.682001e+01 > Energy of MO: 9 unocc -2.453642e+00 -6.676753e+01 > Energy of MO: 10 unocc -2.402151e+00 -6.536639e+01 > Energy of MO: 11 unocc -2.052532e+00 -5.585269e+01 > Energy of MO: 12 unocc -1.983975e+00 -5.398713e+01 > Energy of MO: 13 unocc -1.964941e+00 -5.346920e+01 < Electronic energy(SCF): -1.229907e+01 -3.346775e+02 > Electronic energy(SCF): 3.853393e+00 1.048570e+02 < Core repulsion energy: 2.185265e+01 5.946456e+02 > Core repulsion energy: 2.184046e+01 5.943140e+02 < Total Dipole moment(SCF): -1.962195e-02 -3.371261e-02 -1.468380e-02 4.167944e-02 -4.987404e-02 -8.568894e-02 -3.732252e-02 1.059386e-01 > Total Dipole moment(SCF): 6.750989e+00 -1.680666e-01 -1.799740e-02 6.753104e+00 1.715931e+01 -4.271829e-01 -4.574484e-02 1.716468e+01 < Electronic Dipole moment(SCF): 8.050597e-03 -2.241406e-02 -5.597604e-04 2.382258e-02 2.046258e-02 -5.697086e-02 -1.422769e-03 6.055097e-02 > Electronic Dipole moment(SCF): 6.779437e+00 -1.566638e-01 -3.857966e-03 6.781248e+00 1.723161e+01 -3.981997e-01 -9.805973e-03 1.723622e+01 < Core Dipole moment: -2.767255e-02 -1.129856e-02 -1.412404e-02 3.305928e-02 -7.033662e-02 -2.871808e-02 -3.589975e-02 8.402833e-02 > Core Dipole moment: -2.844803e-02 -1.140285e-02 -1.413943e-02 3.375262e-02 -7.230769e-02 -2.898316e-02 -3.593886e-02 8.579061e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.698905e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.685627e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.258004e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.741167e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.820130e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.838210e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.849335e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.338475e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -7.630715e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.547220e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Core kinetic: 4.845969e-06 1.318666e-04 < Core repulsion: 2.185265e+01 5.946456e+02 > Core kinetic: 8.344039e-03 2.270547e-01 > Core repulsion: 2.184046e+01 5.943140e+02 < (inc. core rep.): -1.229907e+01 -3.346775e+02 < Total: -1.229907e+01 -3.346774e+02 < Error: 7.215366e-10 1.963417e-08 > (inc. core rep.): 3.853393e+00 1.048570e+02 > Total: 3.861737e+00 1.050840e+02 > Error: 6.678942e-03 1.817447e-01 < Atom coordinates: 0 C -3.412031e-06 3.778328e-02 -2.638166e-06 -1.805569e-06 1.999405e-02 -1.396057e-06 < Atom coordinates: 1 C 2.822875e+00 -2.833932e-02 3.779520e-03 1.493801e+00 -1.499652e-02 2.000036e-03 < Atom coordinates: 2 H -6.614399e-01 1.967423e+00 1.889442e-03 -3.500189e-01 1.041116e+00 9.998496e-04 < Atom coordinates: 3 H -6.956076e-01 -9.835518e-01 -1.738471e+00 -3.680997e-01 -5.204732e-01 -9.199594e-01 < Atom coordinates: 4 H -6.992082e-01 -9.841345e-01 1.703728e+00 -3.700050e-01 -5.207815e-01 9.015741e-01 < Atom coordinates: 5 H 3.499602e+00 9.826311e-01 -1.702037e+00 1.851909e+00 5.199860e-01 -9.006793e-01 < Atom coordinates: 6 H 3.458225e+00 9.901881e-01 1.719613e+00 1.830014e+00 5.239850e-01 9.099800e-01 < Atom coordinates: 7 H 3.514913e+00 -1.965509e+00 2.028815e-06 1.860012e+00 -1.040102e+00 1.073603e-06 > Atom coordinates: 0 C -4.853208e-06 3.780860e-02 -5.327643e-07 -2.568207e-06 2.000745e-02 -2.819267e-07 > Atom coordinates: 1 C 2.822974e+00 -2.835148e-02 3.779358e-03 1.493853e+00 -1.500296e-02 1.999950e-03 > Atom coordinates: 2 H -6.627989e-01 1.969099e+00 1.882302e-03 -3.507381e-01 1.042002e+00 9.960712e-04 > Atom coordinates: 3 H -6.970419e-01 -9.845048e-01 -1.739879e+00 -3.688587e-01 -5.209775e-01 -9.207043e-01 > Atom coordinates: 4 H -7.006570e-01 -9.851020e-01 1.705108e+00 -3.707717e-01 -5.212935e-01 9.023045e-01 > Atom coordinates: 5 H 3.500638e+00 9.840100e-01 -1.704337e+00 1.852458e+00 5.207157e-01 -9.018962e-01 > Atom coordinates: 6 H 3.459207e+00 9.915780e-01 1.721928e+00 1.830533e+00 5.247205e-01 9.112051e-01 > Atom coordinates: 7 H 3.515970e+00 -1.968190e+00 -2.364240e-06 1.860571e+00 -1.041521e+00 -1.251102e-06 < Center of Mass: 1.409688e+00 4.008515e-03 9.965586e-04 7.459748e-01 2.121215e-03 5.273561e-04 > Center of Mass: 1.409688e+00 4.008513e-03 9.965584e-04 7.459748e-01 2.121214e-03 5.273560e-04 < Atom momenta: 0 C -4.335649e-04 -1.428935e-03 -3.352015e-04 -3.612622e-02 -1.190641e-01 -2.793022e-02 < Atom momenta: 1 C 2.031423e-04 8.350471e-04 8.639502e-06 1.692657e-02 6.957920e-02 7.198752e-04 < Atom momenta: 2 H -3.812416e-04 3.152293e-04 -3.029299e-06 -3.176645e-02 2.626607e-02 -2.524123e-04 < Atom momenta: 3 H 5.881566e-06 5.398944e-04 8.167591e-04 4.900737e-04 4.498600e-02 6.805538e-02 < Atom momenta: 4 H -1.016149e-04 3.722004e-04 -5.222736e-04 -8.466927e-03 3.101311e-02 -4.351777e-02 < Atom momenta: 5 H 1.914286e-04 -2.824660e-04 4.162521e-04 1.595054e-02 -2.353611e-02 3.468366e-02 < Atom momenta: 6 H 2.747122e-04 -3.027327e-04 -4.027760e-04 2.289004e-02 -2.522480e-02 -3.356078e-02 < Atom momenta: 7 H 2.412566e-04 -4.823768e-05 2.162974e-05 2.010239e-02 -4.019341e-03 1.802270e-03 > Atom momenta: 0 C -6.079260e-04 1.790583e-03 -6.725490e-05 -5.065464e-02 1.491979e-01 -5.603926e-03 > Atom momenta: 1 C 1.282589e-02 -7.104525e-04 -1.200732e-05 1.068700e+00 -5.919753e-02 -1.000494e-03 > Atom momenta: 2 H -1.486512e-02 1.816571e-02 -7.903213e-05 -1.238617e+00 1.513634e+00 -6.585248e-03 > Atom momenta: 3 H -1.528160e-02 -9.613509e-03 -1.418011e-02 -1.273319e+00 -8.010331e-01 -1.181539e+00 > Atom momenta: 4 H -1.554326e-02 -9.935848e-03 1.418377e-02 -1.295122e+00 -8.278915e-01 1.181844e+00 > Atom momenta: 5 H 1.123462e-02 1.441246e-02 -2.408923e-02 9.361102e-01 1.200899e+00 -2.007203e+00 > Atom momenta: 6 H 1.074040e-02 1.450917e-02 2.426912e-02 8.949300e-01 1.208957e+00 2.022192e+00 > Atom momenta: 7 H 1.149699e-02 -2.861811e-02 -2.525618e-05 9.579718e-01 -2.384566e+00 -2.104438e-03 < Energy of MO: 0 occ -1.296614e+00 -3.528294e+01 < Energy of MO: 1 occ -8.490087e-01 -2.310289e+01 < Energy of MO: 2 occ -5.677482e-01 -1.544934e+01 < Energy of MO: 3 occ -5.624287e-01 -1.530459e+01 < Energy of MO: 4 occ -4.997278e-01 -1.359839e+01 < Energy of MO: 5 occ -4.381050e-01 -1.192154e+01 < Energy of MO: 6 occ -4.317629e-01 -1.174896e+01 < Energy of MO: 7 unocc 1.407295e-01 3.829476e+00 < Energy of MO: 8 unocc 1.509392e-01 4.107298e+00 < Energy of MO: 9 unocc 1.615601e-01 4.396309e+00 < Energy of MO: 10 unocc 1.659195e-01 4.514935e+00 < Energy of MO: 11 unocc 1.792992e-01 4.879019e+00 < Energy of MO: 12 unocc 1.903813e-01 5.180579e+00 < Energy of MO: 13 unocc 1.963569e-01 5.343187e+00 > Energy of MO: 0 occ -3.521535e+00 -9.582660e+01 > Energy of MO: 1 occ -3.071955e+00 -8.359281e+01 > Energy of MO: 2 occ -2.772591e+00 -7.544664e+01 > Energy of MO: 3 occ -2.770736e+00 -7.539616e+01 > Energy of MO: 4 occ -2.676409e+00 -7.282937e+01 > Energy of MO: 5 occ -2.611119e+00 -7.105272e+01 > Energy of MO: 6 occ -2.550735e+00 -6.940958e+01 > Energy of MO: 7 unocc -2.487628e+00 -6.769236e+01 > Energy of MO: 8 unocc -2.453451e+00 -6.676234e+01 > Energy of MO: 9 unocc -2.451525e+00 -6.670992e+01 > Energy of MO: 10 unocc -2.399856e+00 -6.530393e+01 > Energy of MO: 11 unocc -2.050079e+00 -5.578595e+01 > Energy of MO: 12 unocc -1.981554e+00 -5.392127e+01 > Energy of MO: 13 unocc -1.962461e+00 -5.340172e+01 < Electronic energy(SCF): -1.229908e+01 -3.346777e+02 > Electronic energy(SCF): 3.834610e+00 1.043459e+02 < Core repulsion energy: 2.185277e+01 5.946488e+02 > Core repulsion energy: 2.182539e+01 5.939037e+02 < Total Dipole moment(SCF): -1.957542e-02 -3.365960e-02 -1.465687e-02 4.160517e-02 -4.975577e-02 -8.555419e-02 -3.725407e-02 1.057498e-01 > Total Dipole moment(SCF): 6.762035e+00 -1.684918e-01 -1.803368e-02 6.764158e+00 1.718738e+01 -4.282635e-01 -4.583705e-02 1.719278e+01 < Electronic Dipole moment(SCF): 8.079178e-03 -2.240730e-02 -5.582661e-04 2.382587e-02 2.053523e-02 -5.695369e-02 -1.418971e-03 6.055932e-02 > Electronic Dipole moment(SCF): 6.791435e+00 -1.570048e-01 -3.900402e-03 6.793251e+00 1.726211e+01 -3.990664e-01 -9.913836e-03 1.726672e+01 < Core Dipole moment: -2.765460e-02 -1.125230e-02 -1.409861e-02 3.301760e-02 -7.029100e-02 -2.860051e-02 -3.583510e-02 8.392239e-02 > Core Dipole moment: -2.940000e-02 -1.148702e-02 -1.413328e-02 3.458412e-02 -7.472736e-02 -2.919710e-02 -3.592321e-02 8.790407e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.698874e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.685582e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.257859e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.741128e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.820045e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.838088e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.849205e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.338238e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -7.686966e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.549068e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Core kinetic: 1.089310e-05 2.964187e-04 < Core repulsion: 2.185277e+01 5.946488e+02 > Core kinetic: 1.874187e-02 5.099964e-01 > Core repulsion: 2.182539e+01 5.939037e+02 < (inc. core rep.): -1.229908e+01 -3.346777e+02 < Total: -1.229907e+01 -3.346774e+02 < Error: 1.636071e-09 4.452011e-08 > (inc. core rep.): 3.834610e+00 1.043459e+02 > Total: 3.853352e+00 1.048559e+02 > Error: 1.506348e-02 4.099014e-01 < Atom coordinates: 0 C -7.675902e-06 3.776922e-02 -5.934553e-06 -4.061913e-06 1.998661e-02 -3.140430e-06 < Atom coordinates: 1 C 2.822877e+00 -2.833111e-02 3.779605e-03 1.493802e+00 -1.499218e-02 2.000081e-03 < Atom coordinates: 2 H -6.614846e-01 1.967460e+00 1.889087e-03 -3.500426e-01 1.041135e+00 9.996617e-04 < Atom coordinates: 3 H -6.956070e-01 -9.834885e-01 -1.738376e+00 -3.680993e-01 -5.204397e-01 -9.199088e-01 < Atom coordinates: 4 H -6.992201e-01 -9.840908e-01 1.703667e+00 -3.700113e-01 -5.207584e-01 9.015417e-01 < Atom coordinates: 5 H 3.499624e+00 9.825980e-01 -1.701989e+00 1.851921e+00 5.199685e-01 -9.006535e-01 < Atom coordinates: 6 H 3.458257e+00 9.901526e-01 1.719566e+00 1.830031e+00 5.239662e-01 9.099550e-01 < Atom coordinates: 7 H 3.514942e+00 -1.965514e+00 4.564657e-06 1.860027e+00 -1.040105e+00 2.415512e-06 > Atom coordinates: 0 C -1.078869e-05 3.782622e-02 -1.191966e-06 -5.709129e-06 2.001677e-02 -6.307613e-07 > Atom coordinates: 1 C 2.823100e+00 -2.835847e-02 3.779240e-03 1.493920e+00 -1.500666e-02 1.999888e-03 > Atom coordinates: 2 H -6.645414e-01 1.971228e+00 1.873043e-03 -3.516602e-01 1.043129e+00 9.911715e-04 > Atom coordinates: 3 H -6.988333e-01 -9.856315e-01 -1.741541e+00 -3.698067e-01 -5.215737e-01 -9.215838e-01 > Atom coordinates: 4 H -7.024790e-01 -9.862664e-01 1.706771e+00 -3.717359e-01 -5.219097e-01 9.031842e-01 > Atom coordinates: 5 H 3.501955e+00 9.856994e-01 -1.707160e+00 1.853155e+00 5.216096e-01 -9.033904e-01 > Atom coordinates: 6 H 3.460466e+00 9.932787e-01 1.724773e+00 1.831200e+00 5.256204e-01 9.127104e-01 > Atom coordinates: 7 H 3.517317e+00 -1.971544e+00 -5.328096e-06 1.861284e+00 -1.043296e+00 -2.819507e-06 < Center of Mass: 1.409688e+00 4.008516e-03 9.965591e-04 7.459748e-01 2.121215e-03 5.273564e-04 > Center of Mass: 1.409688e+00 4.008511e-03 9.965585e-04 7.459748e-01 2.121213e-03 5.273560e-04 < Atom momenta: 0 C -6.501479e-04 -2.142258e-03 -5.025798e-04 -5.417272e-02 -1.785008e-01 -4.187680e-02 < Atom momenta: 1 C 3.046058e-04 1.251999e-03 1.296883e-05 2.538088e-02 1.043212e-01 1.080611e-03 < Atom momenta: 2 H -5.716542e-04 4.723796e-04 -4.543162e-06 -4.763234e-02 3.936041e-02 -3.785530e-04 < Atom momenta: 3 H 8.617392e-06 8.094559e-04 1.224508e-03 7.180329e-04 6.744685e-02 1.020305e-01 < Atom momenta: 4 H -1.525425e-04 5.580379e-04 -7.829975e-04 -1.271040e-02 4.649777e-02 -6.524224e-02 < Atom momenta: 5 H 2.872121e-04 -4.234982e-04 6.240554e-04 2.393157e-02 -3.528743e-02 5.199859e-02 < Atom momenta: 6 H 4.121117e-04 -4.539019e-04 -6.038542e-04 3.433866e-02 -3.782078e-02 -5.031536e-02 < Atom momenta: 7 H 3.617976e-04 -7.221459e-05 3.244224e-05 3.014631e-02 -6.017186e-03 2.703207e-03 > Atom momenta: 0 C -8.896287e-04 2.688800e-03 -9.979604e-05 -7.412715e-02 2.240407e-01 -8.315374e-03 > Atom momenta: 1 C 1.922873e-02 -1.066766e-03 -1.806085e-05 1.602209e+00 -8.888691e-02 -1.504897e-03 > Atom momenta: 2 H -2.228439e-02 2.721085e-02 -1.182058e-04 -1.856817e+00 2.267308e+00 -9.849345e-03 > Atom momenta: 3 H -2.291082e-02 -1.440397e-02 -2.124372e-02 -1.909014e+00 -1.200192e+00 -1.770105e+00 > Atom momenta: 4 H -2.330281e-02 -1.488605e-02 2.124809e-02 -1.941676e+00 -1.240360e+00 1.770469e+00 > Atom momenta: 5 H 1.683574e-02 2.160241e-02 -3.610647e-02 1.402816e+00 1.799992e+00 -3.008525e+00 > Atom momenta: 6 H 1.609499e-02 2.174759e-02 3.637618e-02 1.341094e+00 1.812090e+00 3.030998e+00 > Atom momenta: 7 H 1.722819e-02 -4.289286e-02 -3.800970e-05 1.435516e+00 -3.573992e+00 -3.167109e-03 < Energy of MO: 0 occ -1.296624e+00 -3.528323e+01 < Energy of MO: 1 occ -8.490264e-01 -2.310337e+01 < Energy of MO: 2 occ -5.677443e-01 -1.544923e+01 < Energy of MO: 3 occ -5.624351e-01 -1.530476e+01 < Energy of MO: 4 occ -4.997326e-01 -1.359852e+01 < Energy of MO: 5 occ -4.381046e-01 -1.192153e+01 < Energy of MO: 6 occ -4.317724e-01 -1.174922e+01 < Energy of MO: 7 unocc 1.407301e-01 3.829492e+00 < Energy of MO: 8 unocc 1.509474e-01 4.107520e+00 < Energy of MO: 9 unocc 1.615710e-01 4.396605e+00 < Energy of MO: 10 unocc 1.659207e-01 4.514969e+00 < Energy of MO: 11 unocc 1.792992e-01 4.879019e+00 < Energy of MO: 12 unocc 1.903906e-01 5.180834e+00 < Energy of MO: 13 unocc 1.963536e-01 5.343095e+00 > Energy of MO: 0 occ -3.517206e+00 -9.570881e+01 > Energy of MO: 1 occ -3.068685e+00 -8.350383e+01 > Energy of MO: 2 occ -2.769616e+00 -7.536570e+01 > Energy of MO: 3 occ -2.767767e+00 -7.531538e+01 > Energy of MO: 4 occ -2.673369e+00 -7.274665e+01 > Energy of MO: 5 occ -2.608018e+00 -7.096834e+01 > Energy of MO: 6 occ -2.547862e+00 -6.933141e+01 > Energy of MO: 7 unocc -2.484944e+00 -6.761931e+01 > Energy of MO: 8 unocc -2.450481e+00 -6.668153e+01 > Energy of MO: 9 unocc -2.448559e+00 -6.662921e+01 > Energy of MO: 10 unocc -2.396637e+00 -6.521633e+01 > Energy of MO: 11 unocc -2.046644e+00 -5.569245e+01 > Energy of MO: 12 unocc -1.978164e+00 -5.382902e+01 > Energy of MO: 13 unocc -1.958989e+00 -5.330724e+01 < Electronic energy(SCF): -1.229909e+01 -3.346779e+02 > Electronic energy(SCF): 3.808315e+00 1.036304e+02 < Core repulsion energy: 2.185293e+01 5.946532e+02 > Core repulsion energy: 2.180434e+01 5.933311e+02 < Total Dipole moment(SCF): -1.951097e-02 -3.358666e-02 -1.462017e-02 4.150290e-02 -4.959194e-02 -8.536879e-02 -3.716078e-02 1.054899e-01 > Total Dipole moment(SCF): 6.777502e+00 -1.690878e-01 -1.807738e-02 6.779635e+00 1.722669e+01 -4.297785e-01 -4.594812e-02 1.723212e+01 < Electronic Dipole moment(SCF): 8.118516e-03 -2.239906e-02 -5.571530e-04 2.383147e-02 2.063521e-02 -5.693275e-02 -1.416142e-03 6.057356e-02 > Electronic Dipole moment(SCF): 6.808235e+00 -1.574828e-01 -3.952631e-03 6.810058e+00 1.730481e+01 -4.002814e-01 -1.004659e-02 1.730944e+01 < Core Dipole moment: -2.762948e-02 -1.118760e-02 -1.406302e-02 3.295936e-02 -7.022715e-02 -2.843604e-02 -3.574464e-02 8.377434e-02 > Core Dipole moment: -3.073381e-02 -1.160502e-02 -1.412474e-02 3.575964e-02 -7.811758e-02 -2.949703e-02 -3.590153e-02 9.089197e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.698823e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.685516e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.257527e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.741140e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.819941e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.837935e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.849039e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.337810e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -7.765887e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.551649e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Core kinetic: 1.933988e-05 5.262690e-04 < Core repulsion: 2.185293e+01 5.946532e+02 > Core kinetic: 3.323919e-02 9.044916e-01 > Core repulsion: 2.180434e+01 5.933311e+02 < (inc. core rep.): -1.229909e+01 -3.346779e+02 < Total: -1.229907e+01 -3.346774e+02 < Error: 2.906285e-09 7.908467e-08 > (inc. core rep.): 3.808315e+00 1.036304e+02 > Total: 3.841554e+00 1.045348e+02 > Error: 2.686161e-02 7.309474e-01 < Atom coordinates: 0 C -1.364313e-05 3.774956e-02 -1.054705e-05 -7.219631e-06 1.997621e-02 -5.581256e-06 < Atom coordinates: 1 C 2.822879e+00 -2.831962e-02 3.779724e-03 1.493803e+00 -1.498610e-02 2.000144e-03 < Atom coordinates: 2 H -6.615472e-01 1.967512e+00 1.888590e-03 -3.500757e-01 1.041163e+00 9.993987e-04 < Atom coordinates: 3 H -6.956060e-01 -9.834000e-01 -1.738242e+00 -3.680988e-01 -5.203928e-01 -9.198379e-01 < Atom coordinates: 4 H -6.992368e-01 -9.840298e-01 1.703581e+00 -3.700202e-01 -5.207261e-01 9.014963e-01 < Atom coordinates: 5 H 3.499656e+00 9.825517e-01 -1.701920e+00 1.851938e+00 5.199439e-01 -9.006174e-01 < Atom coordinates: 6 H 3.458302e+00 9.901030e-01 1.719500e+00 1.830055e+00 5.239399e-01 9.099201e-01 < Atom coordinates: 7 H 3.514981e+00 -1.965522e+00 8.114528e-06 1.860048e+00 -1.040110e+00 4.294023e-06 > Atom coordinates: 0 C -1.885291e-05 3.785092e-02 -2.103211e-06 -9.976528e-06 2.002984e-02 -1.112971e-06 > Atom coordinates: 1 C 2.823276e+00 -2.836827e-02 3.779074e-03 1.494014e+00 -1.501184e-02 1.999800e-03 > Atom coordinates: 2 H -6.669791e-01 1.974204e+00 1.860128e-03 -3.529502e-01 1.044703e+00 9.843373e-04 > Atom coordinates: 3 H -7.013397e-01 -9.872067e-01 -1.743864e+00 -3.711330e-01 -5.224073e-01 -9.228131e-01 > Atom coordinates: 4 H -7.050283e-01 -9.878944e-01 1.709094e+00 -3.730849e-01 -5.227712e-01 9.044138e-01 > Atom coordinates: 5 H 3.503796e+00 9.880623e-01 -1.711110e+00 1.854129e+00 5.228601e-01 -9.054803e-01 > Atom coordinates: 6 H 3.462226e+00 9.956575e-01 1.728752e+00 1.832131e+00 5.268793e-01 9.148160e-01 > Atom coordinates: 7 H 3.519201e+00 -1.976236e+00 -9.494331e-06 1.862281e+00 -1.045779e+00 -5.024184e-06 < Center of Mass: 1.409688e+00 4.008517e-03 9.965597e-04 7.459748e-01 2.121216e-03 5.273567e-04 > Center of Mass: 1.409688e+00 4.008509e-03 9.965586e-04 7.459748e-01 2.121212e-03 5.273561e-04 < Atom momenta: 0 C -8.664885e-04 -2.854218e-03 -6.696935e-04 -7.219902e-02 -2.378240e-01 -5.580133e-02 < Atom momenta: 1 C 4.059342e-04 1.668273e-03 1.730979e-05 3.382394e-02 1.390066e-01 1.442315e-03 < Atom momenta: 2 H -7.618172e-04 6.289747e-04 -6.055300e-06 -6.347742e-02 5.240849e-02 -5.045499e-04 < Atom momenta: 3 H 1.110681e-05 1.078557e-03 1.631502e-03 9.254602e-04 8.986938e-02 1.359428e-01 < Atom momenta: 4 H -2.036148e-04 7.435634e-04 -1.043226e-03 -1.696593e-02 6.195645e-02 -8.692540e-02 < Atom momenta: 5 H 3.830802e-04 -5.642915e-04 8.314720e-04 3.191966e-02 -4.701885e-02 6.928131e-02 < Atom momenta: 6 H 5.495652e-04 -6.048367e-04 -8.045614e-04 4.579180e-02 -5.039723e-02 -6.703902e-02 < Atom momenta: 7 H 4.822340e-04 -9.602203e-05 4.325201e-05 4.018151e-02 -8.000909e-03 3.603917e-03 > Atom momenta: 0 C -1.144454e-03 3.590468e-03 -1.311414e-04 -9.536017e-02 2.991710e-01 -1.092719e-02 > Atom momenta: 1 C 2.561907e-02 -1.424356e-03 -2.417977e-05 2.134675e+00 -1.186826e-01 -2.014748e-03 > Atom momenta: 2 H -2.968774e-02 3.621100e-02 -1.568994e-04 -2.473692e+00 3.017234e+00 -1.307344e-02 > Atom momenta: 3 H -3.052617e-02 -1.917501e-02 -2.827577e-02 -2.543553e+00 -1.597732e+00 -2.356041e+00 > Atom momenta: 4 H -3.104791e-02 -1.981507e-02 2.827954e-02 -2.587027e+00 -1.651065e+00 2.356355e+00 > Atom momenta: 5 H 2.241753e-02 2.877302e-02 -4.809124e-02 1.867911e+00 2.397474e+00 -4.007139e+00 > Atom momenta: 6 H 2.143093e-02 2.896685e-02 4.845061e-02 1.785704e+00 2.413624e+00 4.037083e+00 > Atom momenta: 7 H 2.293875e-02 -5.712690e-02 -5.092027e-05 1.911341e+00 -4.760024e+00 -4.242865e-03 < Energy of MO: 0 occ -1.296638e+00 -3.528360e+01 < Energy of MO: 1 occ -8.490491e-01 -2.310399e+01 < Energy of MO: 2 occ -5.677394e-01 -1.544910e+01 < Energy of MO: 3 occ -5.624433e-01 -1.530498e+01 < Energy of MO: 4 occ -4.997387e-01 -1.359869e+01 < Energy of MO: 5 occ -4.381042e-01 -1.192152e+01 < Energy of MO: 6 occ -4.317844e-01 -1.174955e+01 < Energy of MO: 7 unocc 1.407308e-01 3.829512e+00 < Energy of MO: 8 unocc 1.509579e-01 4.107805e+00 < Energy of MO: 9 unocc 1.615849e-01 4.396983e+00 < Energy of MO: 10 unocc 1.659224e-01 4.515013e+00 < Energy of MO: 11 unocc 1.792992e-01 4.879018e+00 < Energy of MO: 12 unocc 1.904026e-01 5.181161e+00 < Energy of MO: 13 unocc 1.963492e-01 5.342977e+00 > Energy of MO: 0 occ -3.511643e+00 -9.555743e+01 > Energy of MO: 1 occ -3.064476e+00 -8.338930e+01 > Energy of MO: 2 occ -2.765786e+00 -7.526147e+01 > Energy of MO: 3 occ -2.763945e+00 -7.521137e+01 > Energy of MO: 4 occ -2.669457e+00 -7.264021e+01 > Energy of MO: 5 occ -2.604021e+00 -7.085958e+01 > Energy of MO: 6 occ -2.544164e+00 -6.923078e+01 > Energy of MO: 7 unocc -2.481485e+00 -6.752520e+01 > Energy of MO: 8 unocc -2.446660e+00 -6.657755e+01 > Energy of MO: 9 unocc -2.444742e+00 -6.652535e+01 > Energy of MO: 10 unocc -2.392490e+00 -6.510348e+01 > Energy of MO: 11 unocc -2.042223e+00 -5.557217e+01 > Energy of MO: 12 unocc -1.973804e+00 -5.371037e+01 > Energy of MO: 13 unocc -1.954525e+00 -5.318577e+01 < Electronic energy(SCF): -1.229910e+01 -3.346782e+02 > Electronic energy(SCF): 3.774511e+00 1.027105e+02 < Core repulsion energy: 2.185314e+01 5.946590e+02 > Core repulsion energy: 2.177739e+01 5.925978e+02 < Total Dipole moment(SCF): -1.942792e-02 -3.349244e-02 -1.457256e-02 4.137085e-02 -4.938086e-02 -8.512931e-02 -3.703976e-02 1.051542e-01 > Total Dipole moment(SCF): 6.797385e+00 -1.698553e-01 -1.813656e-02 6.799531e+00 1.727723e+01 -4.317292e-01 -4.609856e-02 1.728269e+01 < Electronic Dipole moment(SCF): 8.169278e-03 -2.238795e-02 -5.552645e-04 2.383833e-02 2.076424e-02 -5.690451e-02 -1.411342e-03 6.059100e-02 > Electronic Dipole moment(SCF): 6.829835e+00 -1.580983e-01 -4.022646e-03 6.831666e+00 1.735971e+01 -4.018459e-01 -1.022455e-02 1.736437e+01 < Core Dipole moment: -2.759720e-02 -1.110449e-02 -1.401730e-02 3.288464e-02 -7.014510e-02 -2.822480e-02 -3.562842e-02 8.358444e-02 > Core Dipole moment: -3.245051e-02 -1.175701e-02 -1.411392e-02 3.728895e-02 -8.248099e-02 -2.988333e-02 -3.587401e-02 9.477907e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.698757e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.685438e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.257149e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.741115e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.819791e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.837744e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.848829e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.337325e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -7.867626e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.554953e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Core kinetic: 3.016718e-05 8.208974e-04 < Core repulsion: 2.185314e+01 5.946590e+02 > Core kinetic: 5.177743e-02 1.408947e+00 > Core repulsion: 2.177739e+01 5.925978e+02 < (inc. core rep.): -1.229910e+01 -3.346782e+02 < Total: -1.229907e+01 -3.346774e+02 < Error: 4.507811e-09 1.226648e-07 > (inc. core rep.): 3.774511e+00 1.027105e+02 > Total: 3.826289e+00 1.041194e+02 > Error: 4.212714e-02 1.146347e+00 < Atom coordinates: 0 C -2.131145e-05 3.772431e-02 -1.647323e-05 -1.127754e-05 1.996284e-02 -8.717256e-06 < Atom coordinates: 1 C 2.822883e+00 -2.830486e-02 3.779878e-03 1.493805e+00 -1.497828e-02 2.000225e-03 < Atom coordinates: 2 H -6.616275e-01 1.967578e+00 1.887951e-03 -3.501182e-01 1.041198e+00 9.990606e-04 < Atom coordinates: 3 H -6.956049e-01 -9.832862e-01 -1.738070e+00 -3.680982e-01 -5.203326e-01 -9.197468e-01 < Atom coordinates: 4 H -6.992583e-01 -9.839514e-01 1.703471e+00 -3.700316e-01 -5.206846e-01 9.014381e-01 < Atom coordinates: 5 H 3.499696e+00 9.824921e-01 -1.701833e+00 1.851959e+00 5.199124e-01 -9.005710e-01 < Atom coordinates: 6 H 3.458360e+00 9.900392e-01 1.719415e+00 1.830085e+00 5.239062e-01 9.098752e-01 < Atom coordinates: 7 H 3.515032e+00 -1.965532e+00 1.267813e-05 1.860075e+00 -1.040115e+00 6.708978e-06 > Atom coordinates: 0 C -2.879847e-05 3.788272e-02 -3.255681e-06 -1.523949e-05 2.004667e-02 -1.722832e-06 > Atom coordinates: 1 C 2.823503e+00 -2.838088e-02 3.778859e-03 1.494134e+00 -1.501852e-02 1.999686e-03 > Atom coordinates: 2 H -6.701104e-01 1.978021e+00 1.843611e-03 -3.546071e-01 1.046723e+00 9.755967e-04 > Atom coordinates: 3 H -7.045596e-01 -9.892284e-01 -1.746845e+00 -3.728369e-01 -5.234771e-01 -9.243906e-01 > Atom coordinates: 4 H -7.083032e-01 -9.899835e-01 1.712076e+00 -3.748179e-01 -5.238767e-01 9.059914e-01 > Atom coordinates: 5 H 3.506160e+00 9.910968e-01 -1.716182e+00 1.855380e+00 5.244658e-01 -9.081642e-01 > Atom coordinates: 6 H 3.464486e+00 9.987124e-01 1.733861e+00 1.833327e+00 5.284959e-01 9.175200e-01 > Atom coordinates: 7 H 3.521620e+00 -1.982260e+00 -1.488003e-05 1.863561e+00 -1.048967e+00 -7.874173e-06 < Center of Mass: 1.409688e+00 4.008518e-03 9.965606e-04 7.459748e-01 2.121217e-03 5.273571e-04 > Center of Mass: 1.409688e+00 4.008506e-03 9.965588e-04 7.459748e-01 2.121210e-03 5.273562e-04 < Atom momenta: 0 C -1.082505e-03 -3.564365e-03 -8.364548e-04 -9.019831e-02 -2.969960e-01 -6.969649e-02 < Atom momenta: 1 C 5.070815e-04 2.083644e-03 2.166631e-05 4.225190e-02 1.736169e-01 1.805317e-03 < Atom momenta: 2 H -9.516479e-04 7.848311e-04 -7.564953e-06 -7.929481e-02 6.539502e-02 -6.303398e-04 < Atom momenta: 3 H 1.326765e-05 1.347046e-03 2.037489e-03 1.105510e-03 1.122409e-01 1.697711e-01 < Atom momenta: 4 H -2.548800e-04 9.286741e-04 -1.302793e-03 -2.123754e-02 7.738055e-02 -1.085535e-01 < Atom momenta: 5 H 4.790614e-04 -7.047671e-04 1.038373e-03 3.991717e-02 -5.872379e-02 8.652110e-02 < Atom momenta: 6 H 6.870915e-04 -7.554599e-04 -1.004774e-03 5.725099e-02 -6.294770e-02 -8.372149e-02 < Atom momenta: 7 H 6.025309e-04 -1.196040e-04 5.405816e-05 5.020510e-02 -9.965847e-03 4.504325e-03 > Atom momenta: 0 C -1.363181e-03 4.496616e-03 -1.609581e-04 -1.135853e-01 3.746746e-01 -1.341162e-02 > Atom momenta: 1 C 3.199213e-02 -1.783581e-03 -3.040130e-05 2.665702e+00 -1.486146e-01 -2.533148e-03 > Atom momenta: 2 H -3.706994e-02 4.515165e-02 -1.949251e-04 -3.088804e+00 3.762202e+00 -1.624188e-02 > Atom momenta: 3 H -3.812303e-02 -2.392033e-02 -3.526600e-02 -3.176552e+00 -1.993130e+00 -2.938493e+00 > Atom momenta: 4 H -3.877382e-02 -2.471603e-02 3.526749e-02 -3.230778e+00 -2.059431e+00 2.938617e+00 > Atom momenta: 5 H 2.797370e-02 3.591820e-02 -6.003325e-02 2.330872e+00 2.992837e+00 -5.002192e+00 > Atom momenta: 6 H 2.674216e-02 3.616087e-02 6.048209e-02 2.228255e+00 3.013057e+00 5.039591e+00 > Atom momenta: 7 H 2.862198e-02 -7.130739e-02 -6.403885e-05 2.384889e+00 -5.941595e+00 -5.335953e-03 --------------------------------------------------- --------- Test of PM3/PDDG/CIS-singlet-force ---- --------- Without Davidson for the CIS -------- --------------------------------------------------- >>> C2H6 <<< MPI processes: 1 MKL_NUM_THREADS:1 OMP_NUM_THREADS:1 command: ../src/molds < c2h6_pm3pddg_directCIS_singlet_force.in > temp.dat command: diff c2h6_pm3pddg_directCIS_singlet_force.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < Energy of MO: 0 occ -1.296600e+00 -3.528257e+01 < Energy of MO: 1 occ -8.489860e-01 -2.310227e+01 < Energy of MO: 2 occ -5.677530e-01 -1.544947e+01 < Energy of MO: 3 occ -5.624206e-01 -1.530436e+01 < Energy of MO: 4 occ -4.997217e-01 -1.359823e+01 < Energy of MO: 5 occ -4.381053e-01 -1.192155e+01 < Energy of MO: 6 occ -4.317509e-01 -1.174863e+01 < Energy of MO: 7 unocc 1.407288e-01 3.829457e+00 < Energy of MO: 8 unocc 1.509286e-01 4.107010e+00 < Energy of MO: 9 unocc 1.615462e-01 4.395930e+00 < Energy of MO: 10 unocc 1.659177e-01 4.514887e+00 < Energy of MO: 11 unocc 1.792993e-01 4.879021e+00 < Energy of MO: 12 unocc 1.903692e-01 5.180251e+00 < Energy of MO: 13 unocc 1.963613e-01 5.343305e+00 > Energy of MO: 0 occ -3.527103e+00 -9.597812e+01 > Energy of MO: 1 occ -3.076154e+00 -8.370707e+01 > Energy of MO: 2 occ -2.776409e+00 -7.555053e+01 > Energy of MO: 3 occ -2.774546e+00 -7.549984e+01 > Energy of MO: 4 occ -2.680313e+00 -7.293562e+01 > Energy of MO: 5 occ -2.615095e+00 -7.116092e+01 > Energy of MO: 6 occ -2.554424e+00 -6.950998e+01 > Energy of MO: 7 unocc -2.491072e+00 -6.778606e+01 > Energy of MO: 8 unocc -2.457266e+00 -6.686614e+01 > Energy of MO: 9 unocc -2.455335e+00 -6.681359e+01 > Energy of MO: 10 unocc -2.403986e+00 -6.541630e+01 > Energy of MO: 11 unocc -2.054494e+00 -5.590606e+01 > Energy of MO: 12 unocc -1.985911e+00 -5.403982e+01 > Energy of MO: 13 unocc -1.966925e+00 -5.352318e+01 < Electronic energy(SCF): -1.229907e+01 -3.346774e+02 > Electronic energy(SCF): 3.868416e+00 1.052658e+02 < Total Dipole moment(SCF): -1.966020e-02 -3.375670e-02 -1.470642e-02 4.174107e-02 -4.997125e-02 -8.580099e-02 -3.738000e-02 1.060952e-01 > Total Dipole moment(SCF): 6.742153e+00 -1.677261e-01 -1.797682e-02 6.744263e+00 1.713685e+01 -4.263173e-01 -4.569252e-02 1.714221e+01 < Electronic Dipole moment(SCF): 8.026715e-03 -2.242112e-02 -5.620179e-04 2.382122e-02 2.040188e-02 -5.698881e-02 -1.428507e-03 6.054751e-02 > Electronic Dipole moment(SCF): 6.769840e+00 -1.563905e-01 -3.832416e-03 6.771647e+00 1.720722e+01 -3.975051e-01 -9.741032e-03 1.721181e+01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.698901e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.685691e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.257965e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.741209e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.820160e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.838387e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.849500e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.338696e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -7.585795e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.545737e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Excitation energies: 1 2.785983e-01 7.581107e+00 -6.392040e-01 (6 -> 9) < Excitation energies: 2 2.791917e-01 7.597252e+00 9.099852e-01 (6 -> 7) < Excitation energies: 3 2.837531e-01 7.721375e+00 9.016325e-01 (5 -> 7) < Excitation energies: 4 2.901090e-01 7.894332e+00 8.681948e-01 (6 -> 8) < Excitation energies: 5 2.945450e-01 8.015041e+00 8.255906e-01 (5 -> 8) < Excitation energies: 6 3.063580e-01 8.336493e+00 5.971350e-01 (5 -> 13) < Excitation energies: 7 3.213008e-01 8.743109e+00 9.389993e-01 (4 -> 7) < Excitation energies: 8 3.312464e-01 9.013745e+00 7.350071e-01 (6 -> 10) < Excitation energies: 9 3.371295e-01 9.173834e+00 7.239406e-01 (6 -> 11) < Excitation energies: 10 3.403786e-01 9.262247e+00 8.912045e-01 (5 -> 11) < Excitation energies: 11 3.507145e-01 9.543505e+00 6.572894e-01 (5 -> 10) < Excitation energies: 12 3.544757e-01 9.645853e+00 -6.196280e-01 (5 -> 9) < Excitation energies: 13 3.573234e-01 9.723342e+00 7.046009e-01 (5 -> 12) < Excitation energies: 14 3.660205e-01 9.960004e+00 6.201068e-01 (6 -> 12) < Excitation energies: 15 3.672502e-01 9.993465e+00 6.640480e-01 (6 -> 13) < Excitation energies: 16 3.991692e-01 1.086203e+01 9.031849e-01 (4 -> 8) < Excitation energies: 17 4.017391e-01 1.093196e+01 9.524909e-01 (4 -> 9) < Excitation energies: 18 4.075165e-01 1.108918e+01 9.358027e-01 (4 -> 10) < Excitation energies: 19 4.145989e-01 1.128190e+01 9.606592e-01 (4 -> 12) < Excitation energies: 20 4.178513e-01 1.137040e+01 8.648788e-01 (4 -> 13) < Excitation energies: 21 4.189907e-01 1.140141e+01 8.251320e-01 (4 -> 11) < Excitation energies: 22 4.282025e-01 1.165208e+01 8.721775e-01 (3 -> 7) < Excitation energies: 23 4.341316e-01 1.181342e+01 8.509658e-01 (2 -> 7) < Excitation energies: 24 4.744134e-01 1.290955e+01 8.918959e-01 (3 -> 8) < Excitation energies: 25 4.770106e-01 1.298022e+01 8.698934e-01 (3 -> 9) < Excitation energies: 26 4.806770e-01 1.307999e+01 8.767263e-01 (2 -> 8) < Excitation energies: 27 4.827473e-01 1.313633e+01 8.723530e-01 (3 -> 10) < Excitation energies: 28 4.852658e-01 1.320486e+01 8.755564e-01 (2 -> 9) < Excitation energies: 29 4.895421e-01 1.332122e+01 8.844825e-01 (2 -> 10) < Excitation energies: 30 4.944626e-01 1.345512e+01 -8.751312e-01 (3 -> 11) < Excitation energies: 31 4.970338e-01 1.352509e+01 7.248230e-01 (3 -> 12) < Excitation energies: 32 4.978551e-01 1.354744e+01 8.231318e-01 (2 -> 11) < Excitation energies: 33 5.073180e-01 1.380494e+01 -7.408111e-01 (2 -> 12) < Excitation energies: 34 5.152458e-01 1.402066e+01 7.104975e-01 (3 -> 13) < Excitation energies: 35 5.155313e-01 1.402843e+01 -7.855257e-01 (2 -> 13) < Excitation energies: 36 7.254056e-01 1.973945e+01 9.894173e-01 (1 -> 7) < Excitation energies: 37 7.454625e-01 2.028523e+01 9.789470e-01 (1 -> 8) < Excitation energies: 38 7.498497e-01 2.040461e+01 9.842714e-01 (1 -> 9) < Excitation energies: 39 7.531103e-01 2.049334e+01 9.708645e-01 (1 -> 10) < Excitation energies: 40 7.742337e-01 2.106814e+01 9.736832e-01 (1 -> 11) < Excitation energies: 41 7.770400e-01 2.114450e+01 9.848229e-01 (1 -> 12) < Excitation energies: 42 7.811235e-01 2.125562e+01 9.831512e-01 (1 -> 13) < Excitation energies: 43 1.131953e+00 3.080225e+01 9.019050e-01 (0 -> 7) < Excitation energies: 44 1.188856e+00 3.235067e+01 9.883694e-01 (0 -> 8) < Excitation energies: 45 1.193239e+00 3.246995e+01 9.914916e-01 (0 -> 9) < Excitation energies: 46 1.196986e+00 3.257190e+01 9.813250e-01 (0 -> 10) < Excitation energies: 47 1.206733e+00 3.283714e+01 9.125373e-01 (0 -> 11) < Excitation energies: 48 1.218160e+00 3.314809e+01 9.936656e-01 (0 -> 12) < Excitation energies: 49 1.223485e+00 3.329300e+01 9.936152e-01 (0 -> 13) > Excitation energies: 1 -5.248991e-02 -1.428335e+00 1.336071e-03 (6 -> 7) > Excitation energies: 2 -3.473704e-02 -9.452505e-01 2.885118e-02 (6 -> 7) > Excitation energies: 3 -1.892448e-02 -5.149654e-01 2.741424e-02 (6 -> 8) > Excitation energies: 4 2.728481e-02 7.424635e-01 9.774370e-01 (6 -> 7) > Excitation energies: 5 5.885606e-02 1.601568e+00 9.299824e-01 (6 -> 8) > Excitation energies: 6 5.996373e-02 1.631709e+00 9.302553e-01 (6 -> 9) > Excitation energies: 7 9.494231e-02 2.583532e+00 1.972839e-02 (6 -> 7) > Excitation energies: 8 9.766076e-02 2.657506e+00 7.639055e-02 (6 -> 7) > Excitation energies: 9 1.591455e-01 4.330605e+00 8.533950e-02 (6 -> 11) > Excitation energies: 10 2.087677e-01 5.680905e+00 4.637329e-02 (6 -> 8) > Excitation energies: 11 2.103196e-01 5.723133e+00 4.830732e-02 (6 -> 9) > Excitation energies: 12 2.126192e-01 5.785709e+00 1.793362e-01 (6 -> 10) > Excitation energies: 13 2.671299e-01 7.269032e+00 9.301927e-01 (5 -> 11) > Excitation energies: 14 2.803476e-01 7.628708e+00 7.751031e-02 (5 -> 11) > Excitation energies: 15 2.833654e-01 7.710828e+00 1.582211e-01 (5 -> 11) > Excitation energies: 16 3.159170e-01 8.596607e+00 7.437450e-02 (5 -> 12) > Excitation energies: 17 3.177919e-01 8.647627e+00 9.796833e-02 (5 -> 12) > Excitation energies: 18 3.178518e-01 8.649258e+00 3.050795e-02 (5 -> 12) > Excitation energies: 19 3.197285e-01 8.700324e+00 1.093276e-01 (5 -> 12) > Excitation energies: 20 3.217470e-01 8.755252e+00 6.370417e-01 (5 -> 13) > Excitation energies: 21 3.223506e-01 8.771676e+00 8.624014e-01 (5 -> 12) > Excitation energies: 22 3.480887e-01 9.472053e+00 4.854054e-01 (6 -> 11) > Excitation energies: 23 3.686753e-01 1.003225e+01 8.100569e-01 (6 -> 12) > Excitation energies: 24 3.692456e-01 1.004777e+01 4.370416e-01 (6 -> 12) > Excitation energies: 25 3.869782e-01 1.053030e+01 8.894984e-01 (6 -> 13) > Excitation energies: 26 4.213430e-01 1.146542e+01 6.034186e-01 (6 -> 11) > Excitation energies: 27 5.119698e-01 1.393152e+01 2.776733e-01 (4 -> 11) > Excitation energies: 28 5.551706e-01 1.510708e+01 1.434633e-01 (4 -> 10) > Excitation energies: 29 5.779666e-01 1.572740e+01 9.248022e-01 (4 -> 11) > Excitation energies: 30 5.856265e-01 1.593584e+01 8.803702e-02 (4 -> 11) > Excitation energies: 31 5.865269e-01 1.596034e+01 8.420800e-02 (4 -> 11) > Excitation energies: 32 6.190257e-01 1.684468e+01 9.268086e-01 (4 -> 12) > Excitation energies: 33 6.357439e-01 1.729961e+01 9.297049e-01 (4 -> 13) > Excitation energies: 34 7.133370e-01 1.941104e+01 7.513181e-01 (3 -> 11) > Excitation energies: 35 7.186878e-01 1.955665e+01 7.501753e-01 (2 -> 11) > Excitation energies: 36 7.836080e-01 2.132323e+01 8.048205e-01 (3 -> 12) > Excitation energies: 37 7.871938e-01 2.142081e+01 8.037911e-01 (2 -> 12) > Excitation energies: 38 8.006449e-01 2.178683e+01 7.450684e-01 (3 -> 13) > Excitation energies: 39 8.062894e-01 2.194043e+01 7.437469e-01 (2 -> 13) > Excitation energies: 40 9.002176e-01 2.449636e+01 9.454886e-01 (1 -> 11) > Excitation energies: 41 9.343482e-01 2.542511e+01 9.474750e-01 (1 -> 12) > Excitation energies: 42 9.519354e-01 2.590369e+01 9.351550e-01 (1 -> 13) > Excitation energies: 43 1.009389e+00 2.746708e+01 9.745559e-01 (0 -> 7) > Excitation energies: 44 1.053317e+00 2.866243e+01 9.927655e-01 (0 -> 8) > Excitation energies: 45 1.055005e+00 2.870839e+01 9.949754e-01 (0 -> 9) > Excitation energies: 46 1.078577e+00 2.934981e+01 9.838036e-01 (0 -> 10) > Excitation energies: 47 1.425689e+00 3.879529e+01 9.858901e-01 (0 -> 11) > Excitation energies: 48 1.483453e+00 4.036713e+01 9.792052e-01 (0 -> 12) > Excitation energies: 49 1.501613e+00 4.086130e+01 9.780881e-01 (0 -> 13) < Total dipole moment: 0 -1.966020e-02 -3.375670e-02 -1.470642e-02 4.174107e-02 -4.997125e-02 -8.580099e-02 -3.738000e-02 1.060952e-01 < Total dipole moment: 1 -1.964944e-02 -2.163966e-02 3.906828e-03 2.948963e-02 -4.994390e-02 -5.500253e-02 9.930168e-03 7.495519e-02 < Total dipole moment: 2 -7.462658e-03 -3.608447e-02 -1.061815e-02 3.834743e-02 -1.896819e-02 -9.171760e-02 -2.698865e-02 9.746947e-02 < Total dipole moment: 3 -6.840871e-02 -3.949874e-02 -2.067121e-02 8.165293e-02 -1.738776e-01 -1.003958e-01 -5.254098e-02 2.075411e-01 < Total dipole moment: 4 4.241456e-02 -6.024512e-02 -3.958871e-02 8.364052e-02 1.078071e-01 -1.531279e-01 -1.006245e-01 2.125930e-01 < Total dipole moment: 5 -2.887765e-03 -5.850675e-02 -4.285083e-02 7.257805e-02 -7.339969e-03 -1.487094e-01 -1.089160e-01 1.844750e-01 < Total dipole moment: 6 4.711983e-03 -2.535290e-02 -1.312276e-02 2.893405e-02 1.197667e-02 -6.444065e-02 -3.335474e-02 7.354303e-02 < Total dipole moment: 7 -6.505763e-02 -5.246144e-02 -2.666945e-02 8.772660e-02 -1.653600e-01 -1.333437e-01 -6.778699e-02 2.229788e-01 < Total dipole moment: 8 2.797304e-02 -9.109355e-03 -4.576268e-03 2.977270e-02 7.110039e-02 -2.315368e-02 -1.163172e-02 7.567467e-02 < Total dipole moment: 9 -1.554293e-02 -3.282424e-02 6.253942e-03 3.685275e-02 -3.950619e-02 -8.343090e-02 1.589594e-02 9.367035e-02 < Total dipole moment: 10 -3.109083e-02 -3.289023e-02 -1.596505e-02 4.799261e-02 -7.902503e-02 -8.359865e-02 -4.057913e-02 1.219851e-01 < Total dipole moment: 11 -1.979162e-02 -1.389135e-02 2.835094e-03 2.434574e-02 -5.030528e-02 -3.530829e-02 7.206091e-03 6.188072e-02 < Total dipole moment: 12 -1.771785e-02 -2.063870e-02 7.409639e-03 2.819186e-02 -4.503429e-02 -5.245835e-02 1.883343e-02 7.165657e-02 < Total dipole moment: 13 2.140860e-02 -1.054080e-02 1.852157e-03 2.393464e-02 5.441523e-02 -2.679205e-02 4.707715e-03 6.083580e-02 < Total dipole moment: 14 2.364621e-02 -1.966293e-02 -8.899326e-03 3.201518e-02 6.010268e-02 -4.997819e-02 -2.261983e-02 8.137450e-02 < Total dipole moment: 15 2.885033e-02 -1.750448e-02 -4.352191e-03 3.402484e-02 7.333023e-02 -4.449196e-02 -1.106217e-02 8.648253e-02 < Total dipole moment: 16 1.350222e-03 -7.604442e-02 -5.743914e-02 9.530913e-02 3.431924e-03 -1.932857e-01 -1.459958e-01 2.422517e-01 < Total dipole moment: 17 -9.302536e-02 -5.489998e-02 1.631315e-02 1.092421e-01 -2.364469e-01 -1.395419e-01 4.146389e-02 2.776659e-01 < Total dipole moment: 18 6.383669e-03 -8.406630e-03 -3.005314e-02 3.185301e-02 1.622567e-02 -2.136753e-02 -7.638748e-02 8.096228e-02 < Total dipole moment: 19 3.453601e-02 -2.587153e-02 -8.554471e-03 4.399149e-02 8.778179e-02 -6.575888e-02 -2.174330e-02 1.118152e-01 < Total dipole moment: 20 -3.440002e-02 -3.004824e-02 -1.713832e-02 4.878504e-02 -8.743614e-02 -7.637503e-02 -4.356127e-02 1.239992e-01 < Total dipole moment: 21 -2.884438e-02 -4.030845e-02 -1.704255e-02 5.241391e-02 -7.331511e-02 -1.024539e-01 -4.331784e-02 1.332229e-01 < Total dipole moment: 22 -9.901253e-02 -5.771496e-02 -1.465834e-02 1.155395e-01 -2.516648e-01 -1.466968e-01 -3.725778e-02 2.936721e-01 < Total dipole moment: 23 -5.253764e-02 -2.942128e-02 -2.793829e-02 6.638045e-02 -1.335374e-01 -7.478145e-02 -7.101208e-02 1.687223e-01 < Total dipole moment: 24 -3.382147e-02 -8.247858e-02 -4.704861e-02 1.007977e-01 -8.596563e-02 -2.096397e-01 -1.195857e-01 2.562023e-01 < Total dipole moment: 25 -1.038363e-01 -5.080361e-02 2.070339e-02 1.174377e-01 -2.639256e-01 -1.291299e-01 5.262277e-02 2.984970e-01 < Total dipole moment: 26 -1.908045e-03 -5.888262e-02 -5.767639e-02 8.244616e-02 -4.849768e-03 -1.496647e-01 -1.465988e-01 2.095573e-01 < Total dipole moment: 27 -3.656435e-02 -1.681848e-02 -1.544499e-02 4.310870e-02 -9.293732e-02 -4.274831e-02 -3.925725e-02 1.095714e-01 < Total dipole moment: 28 -7.678532e-02 -3.162944e-02 9.273089e-03 8.356074e-02 -1.951688e-01 -8.039404e-02 2.356985e-02 2.123903e-01 < Total dipole moment: 29 -5.277660e-03 6.606571e-03 -2.612222e-02 2.745670e-02 -1.341448e-02 1.679223e-02 -6.639606e-02 6.978800e-02 < Total dipole moment: 30 -7.140569e-02 -5.255836e-02 -9.058301e-03 8.912467e-02 -1.814952e-01 -1.335901e-01 -2.302391e-02 2.265324e-01 < Total dipole moment: 31 -1.563851e-02 -2.690677e-02 -7.043684e-03 3.190848e-02 -3.974913e-02 -6.839021e-02 -1.790326e-02 8.110327e-02 < Total dipole moment: 32 -2.337427e-02 -2.744284e-02 -2.183069e-02 4.214315e-02 -5.941148e-02 -6.975275e-02 -5.548810e-02 1.071172e-01 < Total dipole moment: 33 -8.720850e-03 -1.579772e-02 -7.507950e-03 1.954458e-02 -2.216619e-02 -4.015381e-02 -1.908331e-02 4.967737e-02 < Total dipole moment: 34 -2.967683e-02 -2.219830e-02 -8.566884e-03 3.803775e-02 -7.543099e-02 -5.642245e-02 -2.177485e-02 9.668233e-02 < Total dipole moment: 35 -2.124371e-02 -1.306025e-02 -1.389533e-02 2.854725e-02 -5.399613e-02 -3.319584e-02 -3.531841e-02 7.255988e-02 < Total dipole moment: 36 -3.994313e-02 -5.033232e-02 -2.314765e-02 6.829795e-02 -1.015253e-01 -1.279320e-01 -5.883546e-02 1.735961e-01 < Total dipole moment: 37 3.100241e-02 -8.322177e-02 -6.259910e-02 1.086539e-01 7.880027e-02 -2.115287e-01 -1.591111e-01 2.761706e-01 < Total dipole moment: 38 -6.989257e-02 -5.171105e-02 2.319516e-02 8.998344e-02 -1.776492e-01 -1.314364e-01 5.895623e-02 2.287151e-01 < Total dipole moment: 39 4.003464e-02 -1.432479e-03 -2.606968e-02 4.779595e-02 1.017579e-01 -3.640999e-03 -6.626254e-02 1.214852e-01 < Total dipole moment: 40 3.942823e-03 -4.056181e-02 -1.360260e-02 4.296320e-02 1.002166e-02 -1.030978e-01 -3.457436e-02 1.092016e-01 < Total dipole moment: 41 6.912005e-02 -2.022023e-02 -3.060499e-03 7.208194e-02 1.756857e-01 -5.139472e-02 -7.779014e-03 1.832141e-01 < Total dipole moment: 42 -4.520003e-03 -2.317184e-02 -1.092435e-02 2.601357e-02 -1.148870e-02 -5.889695e-02 -2.776692e-02 6.611991e-02 < Total dipole moment: 43 -8.604652e-02 -7.431432e-02 -3.352721e-02 1.185356e-01 -2.187085e-01 -1.888882e-01 -8.521768e-02 3.012876e-01 < Total dipole moment: 44 -2.023383e-02 -1.101656e-01 -7.574035e-02 1.352127e-01 -5.142927e-02 -2.800132e-01 -1.925128e-01 3.436765e-01 < Total dipole moment: 45 -1.243707e-01 -7.828676e-02 1.162018e-02 1.474175e-01 -3.161189e-01 -1.989851e-01 2.953555e-02 3.746980e-01 < Total dipole moment: 46 -1.217313e-02 -2.705859e-02 -3.887167e-02 4.890152e-02 -3.094102e-02 -6.877608e-02 -9.880195e-02 1.242953e-01 < Total dipole moment: 47 -5.600944e-02 -6.905492e-02 -2.697082e-02 9.291429e-02 -1.423618e-01 -1.755201e-01 -6.855301e-02 2.361646e-01 < Total dipole moment: 48 1.819695e-02 -4.593533e-02 -1.533264e-02 5.173271e-02 4.625205e-02 -1.167560e-01 -3.897168e-02 1.314915e-01 < Total dipole moment: 49 -5.767088e-02 -4.937116e-02 -2.274228e-02 7.925057e-02 -1.465848e-01 -1.254890e-01 -5.780512e-02 2.014349e-01 > Total dipole moment: 0 6.742153e+00 -1.677261e-01 -1.797682e-02 6.744263e+00 1.713685e+01 -4.263173e-01 -4.569252e-02 1.714221e+01 > Total dipole moment: 1 6.742155e+00 -1.677261e-01 -1.797681e-02 6.744265e+00 1.713685e+01 -4.263173e-01 -4.569250e-02 1.714221e+01 > Total dipole moment: 2 6.743089e+00 -1.677374e-01 -1.797310e-02 6.745199e+00 1.713923e+01 -4.263460e-01 -4.568307e-02 1.714459e+01 > Total dipole moment: 3 6.743121e+00 -1.677515e-01 -1.798200e-02 6.745231e+00 1.713931e+01 -4.263820e-01 -4.570570e-02 1.714467e+01 > Total dipole moment: 4 7.813464e+00 -1.806365e-01 -1.369133e-02 7.815563e+00 1.985985e+01 -4.591323e-01 -3.479991e-02 1.986518e+01 > Total dipole moment: 5 7.878087e+00 -1.997394e-01 -2.467297e-02 7.880658e+00 2.002410e+01 -5.076870e-01 -6.271244e-02 2.003064e+01 > Total dipole moment: 6 7.872736e+00 -2.005054e-01 -2.069561e-02 7.875316e+00 2.001050e+01 -5.096339e-01 -5.260300e-02 2.001706e+01 > Total dipole moment: 7 6.742619e+00 -1.677529e-01 -1.797716e-02 6.744729e+00 1.713803e+01 -4.263854e-01 -4.569339e-02 1.714340e+01 > Total dipole moment: 8 6.748704e+00 -1.681284e-01 -1.797314e-02 6.750822e+00 1.715350e+01 -4.273397e-01 -4.568318e-02 1.715888e+01 > Total dipole moment: 9 6.738326e+00 -1.705852e-01 -1.818040e-02 6.740509e+00 1.712712e+01 -4.335843e-01 -4.620998e-02 1.713267e+01 > Total dipole moment: 10 6.744820e+00 -1.678209e-01 -1.799841e-02 6.746931e+00 1.714362e+01 -4.265584e-01 -4.574741e-02 1.714899e+01 > Total dipole moment: 11 6.745172e+00 -1.678252e-01 -1.798228e-02 6.747283e+00 1.714452e+01 -4.265693e-01 -4.570641e-02 1.714989e+01 > Total dipole moment: 12 6.709270e+00 -1.754275e-01 -1.950697e-02 6.711591e+00 1.705327e+01 -4.458924e-01 -4.958178e-02 1.705917e+01 > Total dipole moment: 13 6.629273e+00 -5.284650e-01 -3.910161e-02 6.650418e+00 1.684993e+01 -1.343224e+00 -9.938640e-02 1.690368e+01 > Total dipole moment: 14 6.741445e+00 -1.700769e-01 -1.812287e-02 6.743614e+00 1.713505e+01 -4.322924e-01 -4.606374e-02 1.714056e+01 > Total dipole moment: 15 6.740696e+00 -1.759250e-01 -1.855731e-02 6.743017e+00 1.713314e+01 -4.471570e-01 -4.716797e-02 1.713904e+01 > Total dipole moment: 16 6.744815e+00 -1.704291e-01 -1.796338e-02 6.746992e+00 1.714361e+01 -4.331875e-01 -4.565837e-02 1.714915e+01 > Total dipole moment: 17 6.745628e+00 -1.721399e-01 -1.795293e-02 6.747848e+00 1.714568e+01 -4.375361e-01 -4.563180e-02 1.715132e+01 > Total dipole moment: 18 6.743589e+00 -1.679385e-01 -1.797752e-02 6.745704e+00 1.714050e+01 -4.268572e-01 -4.569430e-02 1.714587e+01 > Total dipole moment: 19 6.746096e+00 -1.737718e-01 -1.794226e-02 6.748357e+00 1.714687e+01 -4.416839e-01 -4.560470e-02 1.715262e+01 > Total dipole moment: 20 6.584145e+00 5.371538e-02 -2.333991e-02 6.584405e+00 1.673523e+01 1.365309e-01 -5.932415e-02 1.673589e+01 > Total dipole moment: 21 6.860732e+00 -5.434735e-01 -1.686349e-02 6.882244e+00 1.743824e+01 -1.381372e+00 -4.286272e-02 1.749292e+01 > Total dipole moment: 22 6.601775e+00 -1.480011e-01 -2.375511e-02 6.603476e+00 1.678004e+01 -3.761814e-01 -6.037947e-02 1.678437e+01 > Total dipole moment: 23 6.575903e+00 -5.757745e-01 -1.848421e-02 6.601088e+00 1.671428e+01 -1.463473e+00 -4.698217e-02 1.677829e+01 > Total dipole moment: 24 6.689479e+00 -2.826291e-01 -1.836683e-02 6.695472e+00 1.700296e+01 -7.183717e-01 -4.668385e-02 1.701820e+01 > Total dipole moment: 25 6.437264e+00 7.554748e-01 -1.192883e-02 6.481455e+00 1.636190e+01 1.920226e+00 -3.032006e-02 1.647422e+01 > Total dipole moment: 26 6.309520e+00 -1.783126e-01 -3.291650e-02 6.312125e+00 1.603720e+01 -4.532255e-01 -8.366542e-02 1.604383e+01 > Total dipole moment: 27 6.646165e+00 -2.032169e-01 -2.044588e-02 6.649303e+00 1.689287e+01 -5.165260e-01 -5.196826e-02 1.690085e+01 > Total dipole moment: 28 6.689422e+00 -1.896699e-01 -1.896758e-02 6.692138e+00 1.700282e+01 -4.820929e-01 -4.821078e-02 1.700972e+01 > Total dipole moment: 29 5.714907e+00 -5.251479e-01 -4.087475e-02 5.739130e+00 1.452585e+01 -1.334793e+00 -1.038933e-01 1.458742e+01 > Total dipole moment: 30 6.732994e+00 -1.711420e-01 -1.819882e-02 6.735194e+00 1.711357e+01 -4.349997e-01 -4.625679e-02 1.711916e+01 > Total dipole moment: 31 6.733943e+00 -1.707586e-01 -1.817957e-02 6.736133e+00 1.711598e+01 -4.340252e-01 -4.620788e-02 1.712154e+01 > Total dipole moment: 32 6.046112e+00 -6.533774e-01 -1.682740e-02 6.081336e+00 1.536769e+01 -1.660720e+00 -4.277099e-02 1.545722e+01 > Total dipole moment: 33 5.911574e+00 7.344017e-01 -1.069603e-02 5.957027e+00 1.502573e+01 1.866663e+00 -2.718659e-02 1.514125e+01 > Total dipole moment: 34 5.365225e+00 -5.825148e-01 -4.292504e-02 5.396925e+00 1.363704e+01 -1.480605e+00 -1.091046e-01 1.371762e+01 > Total dipole moment: 35 5.372350e+00 -5.826965e-01 -4.250289e-02 5.404025e+00 1.365516e+01 -1.481067e+00 -1.080316e-01 1.373567e+01 > Total dipole moment: 36 5.768092e+00 -6.730906e-01 -1.530050e-02 5.807251e+00 1.466103e+01 -1.710826e+00 -3.888999e-02 1.476056e+01 > Total dipole moment: 37 5.775275e+00 -6.751293e-01 -1.422073e-02 5.814620e+00 1.467929e+01 -1.716008e+00 -3.614549e-02 1.477929e+01 > Total dipole moment: 38 5.635974e+00 8.091142e-01 -8.237463e-03 5.693763e+00 1.432522e+01 2.056564e+00 -2.093755e-02 1.447210e+01 > Total dipole moment: 39 5.644435e+00 8.094482e-01 -7.840195e-03 5.702185e+00 1.434673e+01 2.057413e+00 -1.992779e-02 1.449351e+01 > Total dipole moment: 40 6.082879e+00 -5.525536e-01 -4.073662e-02 6.108059e+00 1.546114e+01 -1.404452e+00 -1.035422e-01 1.552514e+01 > Total dipole moment: 41 6.409648e+00 -6.667797e-01 -1.527510e-02 6.444254e+00 1.629170e+01 -1.694785e+00 -3.882545e-02 1.637966e+01 > Total dipole moment: 42 6.288522e+00 7.290598e-01 -9.349490e-03 6.330649e+00 1.598383e+01 1.853086e+00 -2.376404e-02 1.609091e+01 > Total dipole moment: 43 7.393302e+00 -1.738381e-01 -1.088172e-02 7.395353e+00 1.879190e+01 -4.418524e-01 -2.765859e-02 1.879712e+01 > Total dipole moment: 44 7.459835e+00 -1.853057e-01 -2.163559e-02 7.462167e+00 1.896101e+01 -4.710003e-01 -5.499218e-02 1.896694e+01 > Total dipole moment: 45 7.459918e+00 -1.863631e-01 -1.630988e-02 7.462264e+00 1.896123e+01 -4.736879e-01 -4.145559e-02 1.896719e+01 > Total dipole moment: 46 5.345616e+00 -3.320170e-01 -6.119572e-02 5.356266e+00 1.358720e+01 -8.439031e-01 -1.555440e-01 1.361427e+01 > Total dipole moment: 47 5.714886e+00 -5.910243e-01 -4.304765e-02 5.745527e+00 1.452579e+01 -1.502234e+00 -1.094162e-01 1.460368e+01 > Total dipole moment: 48 6.118024e+00 -6.852613e-01 -1.512925e-02 6.156300e+00 1.555047e+01 -1.741761e+00 -3.845473e-02 1.564776e+01 > Total dipole moment: 49 5.988703e+00 7.985292e-01 -8.451604e-03 6.041712e+00 1.522177e+01 2.029659e+00 -2.148184e-02 1.535650e+01 < Electronic dipole moment: 0 8.026715e-03 -2.242112e-02 -5.620179e-04 2.382122e-02 2.040188e-02 -5.698881e-02 -1.428507e-03 6.054751e-02 < Electronic dipole moment: 1 8.037475e-03 -1.030407e-02 1.805123e-02 2.228501e-02 2.042923e-02 -2.619035e-02 4.588166e-02 5.664286e-02 < Electronic dipole moment: 2 2.022425e-02 -2.474889e-02 3.526249e-03 3.215529e-02 5.140494e-02 -6.290541e-02 8.962834e-03 8.173060e-02 < Electronic dipole moment: 3 -4.072180e-02 -2.816316e-02 -6.526805e-03 4.994024e-02 -1.035045e-01 -7.158363e-02 -1.658949e-02 1.269355e-01 < Electronic dipole moment: 4 7.010148e-02 -4.890954e-02 -2.544431e-02 8.918393e-02 1.781802e-01 -1.243157e-01 -6.467299e-02 2.266830e-01 < Electronic dipole moment: 5 2.479915e-02 -4.717117e-02 -2.870643e-02 6.053244e-02 6.303316e-02 -1.198972e-01 -7.296448e-02 1.538581e-01 < Electronic dipole moment: 6 3.239890e-02 -1.401732e-02 1.021641e-03 3.531596e-02 8.234980e-02 -3.562847e-02 2.596754e-03 8.976425e-02 < Electronic dipole moment: 7 -3.737072e-02 -4.112586e-02 -1.252505e-02 5.696300e-02 -9.498690e-02 -1.045315e-01 -3.183550e-02 1.447855e-01 < Electronic dipole moment: 8 5.565995e-02 2.226229e-03 9.568133e-03 5.652022e-02 1.414735e-01 5.658511e-03 2.431977e-02 1.436601e-01 < Electronic dipole moment: 9 1.214399e-02 -2.148865e-02 2.039834e-02 3.202079e-02 3.086694e-02 -5.461872e-02 5.184743e-02 8.138874e-02 < Electronic dipole moment: 10 -3.403922e-03 -2.155465e-02 -1.820652e-03 2.189759e-02 -8.651908e-03 -5.478646e-02 -4.627638e-03 5.565813e-02 < Electronic dipole moment: 11 7.895298e-03 -2.555762e-03 1.697949e-02 1.889897e-02 2.006785e-02 -6.496100e-03 4.315758e-02 4.803639e-02 < Electronic dipole moment: 12 9.969064e-03 -9.303115e-03 2.155404e-02 2.550503e-02 2.533884e-02 -2.364616e-02 5.478492e-02 6.482735e-02 < Electronic dipole moment: 13 4.909551e-02 7.947843e-04 1.599656e-02 5.164195e-02 1.247884e-01 2.020141e-03 4.065920e-02 1.312608e-01 < Electronic dipole moment: 14 5.133312e-02 -8.327344e-03 5.245075e-03 5.226801e-02 1.304758e-01 -2.116600e-02 1.333165e-02 1.328521e-01 < Electronic dipole moment: 15 5.653724e-02 -6.168895e-03 9.792210e-03 5.770964e-02 1.437034e-01 -1.567977e-02 2.488932e-02 1.466833e-01 < Electronic dipole moment: 16 2.903714e-02 -6.470883e-02 -4.329474e-02 8.309526e-02 7.380505e-02 -1.644735e-01 -1.100443e-01 2.112071e-01 < Electronic dipole moment: 17 -6.533845e-02 -4.356440e-02 3.045755e-02 8.422964e-02 -1.660738e-01 -1.107297e-01 7.741538e-02 2.140904e-01 < Electronic dipole moment: 18 3.407058e-02 2.928954e-03 -1.590874e-02 3.771566e-02 8.659880e-02 7.444660e-03 -4.043600e-02 9.586368e-02 < Electronic dipole moment: 19 6.222292e-02 -1.453595e-02 5.589931e-03 6.414229e-02 1.581549e-01 -3.694670e-02 1.420819e-02 1.630335e-01 < Electronic dipole moment: 20 -6.713104e-03 -1.871266e-02 -2.993917e-03 2.010455e-02 -1.706301e-02 -4.756284e-02 -7.609781e-03 5.110068e-02 < Electronic dipole moment: 21 -1.157467e-03 -2.897287e-02 -2.898147e-03 2.914045e-02 -2.941987e-03 -7.364170e-02 -7.366356e-03 7.406766e-02 < Electronic dipole moment: 22 -7.132562e-02 -4.637938e-02 -5.139348e-04 8.508028e-02 -1.812917e-01 -1.178846e-01 -1.306292e-03 2.162526e-01 < Electronic dipole moment: 23 -2.485073e-02 -1.808570e-02 -1.379389e-02 3.368861e-02 -6.316426e-02 -4.596926e-02 -3.506059e-02 8.562793e-02 < Electronic dipole moment: 24 -6.134560e-03 -7.114299e-02 -3.290421e-02 7.862344e-02 -1.559250e-02 -1.808275e-01 -8.363418e-02 1.998409e-01 < Electronic dipole moment: 25 -7.614940e-02 -3.946802e-02 3.484779e-02 9.257875e-02 -1.935525e-01 -1.003177e-01 8.857426e-02 2.353118e-01 < Electronic dipole moment: 26 2.577887e-02 -4.754703e-02 -4.353198e-02 6.942841e-02 6.552336e-02 -1.208525e-01 -1.106473e-01 1.764695e-01 < Electronic dipole moment: 27 -8.877433e-03 -5.482892e-03 -1.300586e-03 1.051487e-02 -2.256419e-02 -1.393612e-02 -3.305760e-03 2.672613e-02 < Electronic dipole moment: 28 -4.909840e-02 -2.029386e-02 2.341749e-02 5.805922e-02 -1.247957e-01 -5.158186e-02 5.952134e-02 1.475718e-01 < Electronic dipole moment: 29 2.240925e-02 1.794216e-02 -1.197781e-02 3.110568e-02 5.695865e-02 4.560442e-02 -3.044457e-02 7.906278e-02 < Electronic dipole moment: 30 -4.371877e-02 -4.122278e-02 5.086100e-03 6.030354e-02 -1.111221e-01 -1.047779e-01 1.292758e-02 1.532763e-01 < Electronic dipole moment: 31 1.204841e-02 -1.557119e-02 7.100717e-03 2.092955e-02 3.062400e-02 -3.957802e-02 1.804823e-02 5.319763e-02 < Electronic dipole moment: 32 4.312642e-03 -1.610726e-02 -7.686292e-03 1.836087e-02 1.096165e-02 -4.094057e-02 -1.953661e-02 4.666869e-02 < Electronic dipole moment: 33 1.896606e-02 -4.462138e-03 6.636451e-03 2.058312e-02 4.820693e-02 -1.134162e-02 1.686818e-02 5.231708e-02 < Electronic dipole moment: 34 -1.989918e-03 -1.086271e-02 5.577517e-03 1.237202e-02 -5.057868e-03 -2.761026e-02 1.417664e-02 3.144655e-02 < Electronic dipole moment: 35 6.443205e-03 -1.724662e-03 2.490705e-04 6.674683e-03 1.637700e-02 -4.383655e-03 6.330743e-04 1.696536e-02 < Electronic dipole moment: 36 -1.225622e-02 -3.899673e-02 -9.003246e-03 4.185712e-02 -3.115222e-02 -9.911983e-02 -2.288397e-02 1.063902e-01 < Electronic dipole moment: 37 5.868932e-02 -7.188619e-02 -4.845470e-02 1.046896e-01 1.491734e-01 -1.827165e-01 -1.231596e-01 2.660945e-01 < Electronic dipole moment: 38 -4.220565e-02 -4.037547e-02 3.733956e-02 6.932343e-02 -1.072761e-01 -1.026242e-01 9.490772e-02 1.762026e-01 < Electronic dipole moment: 39 6.772155e-02 9.903105e-03 -1.192528e-02 6.947296e-02 1.721310e-01 2.517119e-02 -3.031105e-02 1.765827e-01 < Electronic dipole moment: 40 3.162974e-02 -2.922622e-02 5.418035e-04 4.306862e-02 8.039479e-02 -7.428566e-02 1.377127e-03 1.094695e-01 < Electronic dipole moment: 41 9.680697e-02 -8.884649e-03 1.108390e-02 9.784364e-02 2.460588e-01 -2.258253e-02 2.817247e-02 2.486938e-01 < Electronic dipole moment: 42 2.316691e-02 -1.183625e-02 3.220055e-03 2.621395e-02 5.888442e-02 -3.008476e-02 8.184566e-03 6.662924e-02 < Electronic dipole moment: 43 -5.835961e-02 -6.297873e-02 -1.938281e-02 8.802191e-02 -1.483354e-01 -1.600760e-01 -4.926619e-02 2.237294e-01 < Electronic dipole moment: 44 7.453086e-03 -9.883005e-02 -6.159595e-02 1.166919e-01 1.894386e-02 -2.512010e-01 -1.565613e-01 2.966012e-01 < Electronic dipole moment: 45 -9.668381e-02 -6.695117e-02 2.576458e-02 1.203912e-01 -2.457458e-01 -1.701729e-01 6.548704e-02 3.060039e-01 < Electronic dipole moment: 46 1.551378e-02 -1.572300e-02 -2.472727e-02 3.315612e-02 3.943210e-02 -3.996390e-02 -6.285046e-02 8.427446e-02 < Electronic dipole moment: 47 -2.832253e-02 -5.771934e-02 -1.282642e-02 6.556070e-02 -7.198870e-02 -1.467080e-01 -3.260152e-02 1.666387e-01 < Electronic dipole moment: 48 4.588387e-02 -3.459974e-02 -1.188236e-03 5.747942e-02 1.166252e-01 -8.794379e-02 -3.020195e-03 1.460981e-01 < Electronic dipole moment: 49 -2.998396e-02 -3.803557e-02 -8.597879e-03 4.919011e-02 -7.621165e-02 -9.667680e-02 -2.185363e-02 1.250288e-01 > Electronic dipole moment: 0 6.769840e+00 -1.563905e-01 -3.832416e-03 6.771647e+00 1.720722e+01 -3.975051e-01 -9.741032e-03 1.721181e+01 > Electronic dipole moment: 1 6.769842e+00 -1.563905e-01 -3.832408e-03 6.771649e+00 1.720722e+01 -3.975051e-01 -9.741011e-03 1.721182e+01 > Electronic dipole moment: 2 6.770776e+00 -1.564018e-01 -3.828697e-03 6.772583e+00 1.720960e+01 -3.975338e-01 -9.731579e-03 1.721419e+01 > Electronic dipole moment: 3 6.770808e+00 -1.564159e-01 -3.837603e-03 6.772615e+00 1.720968e+01 -3.975698e-01 -9.754215e-03 1.721427e+01 > Electronic dipole moment: 4 7.841151e+00 -1.693009e-01 4.530662e-04 7.842978e+00 1.993022e+01 -4.303201e-01 1.151580e-03 1.993487e+01 > Electronic dipole moment: 5 7.905774e+00 -1.884038e-01 -1.052857e-02 7.908026e+00 2.009448e+01 -4.788748e-01 -2.676096e-02 2.010020e+01 > Electronic dipole moment: 6 7.900423e+00 -1.891698e-01 -6.551208e-03 7.902690e+00 2.008088e+01 -4.808217e-01 -1.665151e-02 2.008664e+01 > Electronic dipole moment: 7 6.770306e+00 -1.564173e-01 -3.832759e-03 6.772114e+00 1.720840e+01 -3.975732e-01 -9.741902e-03 1.721300e+01 > Electronic dipole moment: 8 6.776391e+00 -1.567928e-01 -3.828741e-03 6.778206e+00 1.722387e+01 -3.985276e-01 -9.731690e-03 1.722848e+01 > Electronic dipole moment: 9 6.766013e+00 -1.592496e-01 -4.036000e-03 6.767888e+00 1.719749e+01 -4.047721e-01 -1.025849e-02 1.720226e+01 > Electronic dipole moment: 10 6.772506e+00 -1.564854e-01 -3.854012e-03 6.774315e+00 1.721400e+01 -3.977462e-01 -9.795924e-03 1.721860e+01 > Electronic dipole moment: 11 6.772859e+00 -1.564896e-01 -3.837881e-03 6.774667e+00 1.721489e+01 -3.977571e-01 -9.754923e-03 1.721949e+01 > Electronic dipole moment: 12 6.736956e+00 -1.640919e-01 -5.362570e-03 6.738957e+00 1.712364e+01 -4.170802e-01 -1.363030e-02 1.712872e+01 > Electronic dipole moment: 13 6.656960e+00 -5.171294e-01 -2.495721e-02 6.677062e+00 1.692031e+01 -1.314412e+00 -6.343492e-02 1.697140e+01 > Electronic dipole moment: 14 6.769132e+00 -1.587413e-01 -3.978465e-03 6.770994e+00 1.720542e+01 -4.034803e-01 -1.011225e-02 1.721015e+01 > Electronic dipole moment: 15 6.768383e+00 -1.645895e-01 -4.412904e-03 6.770386e+00 1.720352e+01 -4.183448e-01 -1.121649e-02 1.720861e+01 > Electronic dipole moment: 16 6.772502e+00 -1.590935e-01 -3.818980e-03 6.774372e+00 1.721399e+01 -4.043754e-01 -9.706880e-03 1.721874e+01 > Electronic dipole moment: 17 6.773315e+00 -1.608043e-01 -3.808526e-03 6.775225e+00 1.721605e+01 -4.087240e-01 -9.680310e-03 1.722091e+01 > Electronic dipole moment: 18 6.771276e+00 -1.566029e-01 -3.833118e-03 6.773088e+00 1.721087e+01 -3.980450e-01 -9.742816e-03 1.721547e+01 > Electronic dipole moment: 19 6.773783e+00 -1.624362e-01 -3.797864e-03 6.775731e+00 1.721724e+01 -4.128718e-01 -9.653209e-03 1.722219e+01 > Electronic dipole moment: 20 6.611832e+00 6.505096e-02 -9.195510e-03 6.612158e+00 1.680560e+01 1.653431e-01 -2.337266e-02 1.680643e+01 > Electronic dipole moment: 21 6.888419e+00 -5.321379e-01 -2.719088e-03 6.908943e+00 1.750862e+01 -1.352560e+00 -6.911233e-03 1.756078e+01 > Electronic dipole moment: 22 6.629461e+00 -1.366655e-01 -9.610707e-03 6.630877e+00 1.685041e+01 -3.473692e-01 -2.442798e-02 1.685401e+01 > Electronic dipole moment: 23 6.603590e+00 -5.644389e-01 -4.339805e-03 6.627670e+00 1.678465e+01 -1.434661e+00 -1.103069e-02 1.684586e+01 > Electronic dipole moment: 24 6.717166e+00 -2.712935e-01 -4.222433e-03 6.722643e+00 1.707334e+01 -6.895595e-01 -1.073236e-02 1.708726e+01 > Electronic dipole moment: 25 6.464951e+00 7.668103e-01 2.215573e-03 6.510269e+00 1.643227e+01 1.949038e+00 5.631427e-03 1.654746e+01 > Electronic dipole moment: 26 6.337207e+00 -1.669770e-01 -1.877210e-02 6.339434e+00 1.610758e+01 -4.244133e-01 -4.771394e-02 1.611324e+01 > Electronic dipole moment: 27 6.673852e+00 -1.918813e-01 -6.301481e-03 6.676613e+00 1.696324e+01 -4.877138e-01 -1.601677e-02 1.697026e+01 > Electronic dipole moment: 28 6.717109e+00 -1.783343e-01 -4.823174e-03 6.719478e+00 1.707319e+01 -4.532808e-01 -1.225929e-02 1.707921e+01 > Electronic dipole moment: 29 5.742594e+00 -5.138123e-01 -2.673035e-02 5.765596e+00 1.459622e+01 -1.305981e+00 -6.794177e-02 1.465469e+01 > Electronic dipole moment: 30 6.760681e+00 -1.598064e-01 -4.054417e-03 6.762571e+00 1.718394e+01 -4.061875e-01 -1.030530e-02 1.718874e+01 > Electronic dipole moment: 31 6.761630e+00 -1.594230e-01 -4.035173e-03 6.763511e+00 1.718635e+01 -4.052130e-01 -1.025639e-02 1.719113e+01 > Electronic dipole moment: 32 6.073798e+00 -6.420418e-01 -2.682997e-03 6.107639e+00 1.543806e+01 -1.631908e+00 -6.819498e-03 1.552407e+01 > Electronic dipole moment: 33 5.939261e+00 7.457372e-01 3.448374e-03 5.985896e+00 1.509610e+01 1.895475e+00 8.764895e-03 1.521463e+01 > Electronic dipole moment: 34 5.392912e+00 -5.711792e-01 -2.878064e-02 5.423151e+00 1.370742e+01 -1.451793e+00 -7.315310e-02 1.378428e+01 > Electronic dipole moment: 35 5.400037e+00 -5.713609e-01 -2.835849e-02 5.430254e+00 1.372553e+01 -1.452255e+00 -7.208012e-02 1.380233e+01 > Electronic dipole moment: 36 5.795779e+00 -6.617550e-01 -1.156095e-03 5.833436e+00 1.473140e+01 -1.682014e+00 -2.938500e-03 1.482712e+01 > Electronic dipole moment: 37 5.802962e+00 -6.637938e-01 -7.632685e-05 5.840804e+00 1.474966e+01 -1.687196e+00 -1.940035e-04 1.484585e+01 > Electronic dipole moment: 38 5.663661e+00 8.204498e-01 5.906938e-03 5.722781e+00 1.439559e+01 2.085376e+00 1.501394e-02 1.454586e+01 > Electronic dipole moment: 39 5.672122e+00 8.207838e-01 6.304206e-03 5.731204e+00 1.441710e+01 2.086225e+00 1.602370e-02 1.456727e+01 > Electronic dipole moment: 40 6.110566e+00 -5.412181e-01 -2.659222e-02 6.134545e+00 1.553151e+01 -1.375639e+00 -6.759069e-02 1.559246e+01 > Electronic dipole moment: 41 6.437335e+00 -6.554441e-01 -1.130703e-03 6.470617e+00 1.636208e+01 -1.665973e+00 -2.873960e-03 1.644667e+01 > Electronic dipole moment: 42 6.316208e+00 7.403954e-01 4.794911e-03 6.359457e+00 1.605420e+01 1.881898e+00 1.218745e-02 1.616413e+01 > Electronic dipole moment: 43 7.420989e+00 -1.625025e-01 3.262678e-03 7.422768e+00 1.886228e+01 -4.130402e-01 8.292901e-03 1.886680e+01 > Electronic dipole moment: 44 7.487521e+00 -1.739701e-01 -7.491184e-03 7.489546e+00 1.903139e+01 -4.421881e-01 -1.904070e-02 1.903653e+01 > Electronic dipole moment: 45 7.487605e+00 -1.750276e-01 -2.165482e-03 7.489651e+00 1.903160e+01 -4.448758e-01 -5.504106e-03 1.903680e+01 > Electronic dipole moment: 46 5.373303e+00 -3.206814e-01 -4.705132e-02 5.383069e+00 1.365758e+01 -8.150909e-01 -1.195925e-01 1.368240e+01 > Electronic dipole moment: 47 5.742572e+00 -5.796887e-01 -2.890325e-02 5.771829e+00 1.459617e+01 -1.473422e+00 -7.346474e-02 1.467053e+01 > Electronic dipole moment: 48 6.145711e+00 -6.739258e-01 -9.848498e-04 6.182551e+00 1.562084e+01 -1.712949e+00 -2.503239e-03 1.571448e+01 > Electronic dipole moment: 49 6.016390e+00 8.098648e-01 5.692797e-03 6.070656e+00 1.529214e+01 2.058471e+00 1.446965e-02 1.543007e+01 < Transition dipole moment: 0 -> 1 -1.336807e-01 -2.101380e-01 -7.249835e-02 2.593926e-01 -3.397824e-01 -5.341176e-01 -1.842725e-01 6.593103e-01 < Transition dipole moment: 0 -> 2 -3.073844e-02 -4.927661e-02 -1.306558e+00 1.307848e+00 -7.812934e-02 -1.252487e-01 -3.320939e+00 3.324218e+00 < Transition dipole moment: 0 -> 3 1.624995e-01 1.296140e+00 -6.162611e-02 1.307739e+00 4.130325e-01 3.294459e+00 -1.566380e-01 3.323942e+00 < Transition dipole moment: 0 -> 4 -4.555622e-03 -4.980079e-02 -8.575463e-02 9.927099e-02 -1.157924e-02 -1.265810e-01 -2.179666e-01 2.523217e-01 < Transition dipole moment: 0 -> 5 -1.590894e-02 1.018796e-02 1.050956e-02 2.161804e-02 -4.043650e-02 2.589523e-02 2.671264e-02 5.494760e-02 < Transition dipole moment: 0 -> 6 1.812213e-02 5.293359e-03 7.166076e-03 2.019366e-02 4.606187e-02 1.345438e-02 1.821435e-02 5.132718e-02 < Transition dipole moment: 0 -> 7 1.637777e+00 -2.183227e-01 -4.614911e-02 1.652909e+00 4.162814e+00 -5.549211e-01 -1.172994e-01 4.201276e+00 < Transition dipole moment: 0 -> 8 1.833277e-02 -2.548245e-02 5.832708e-01 5.841149e-01 4.659726e-02 -6.476994e-02 1.482527e+00 1.484672e+00 < Transition dipole moment: 0 -> 9 2.930629e-02 1.108569e-01 6.340061e-01 6.442917e-01 7.448917e-02 2.817702e-01 1.611483e+00 1.637627e+00 < Transition dipole moment: 0 -> 10 -9.862987e-02 -7.836764e-01 5.967776e-02 7.921098e-01 -2.506922e-01 -1.991907e+00 1.516858e-01 2.013343e+00 < Transition dipole moment: 0 -> 11 2.080482e-02 3.472196e-01 -4.733268e-02 3.510480e-01 5.288060e-02 8.825444e-01 -1.203077e-01 8.922751e-01 < Transition dipole moment: 0 -> 12 9.134143e-03 4.693809e-02 3.982245e-01 4.010852e-01 2.321668e-02 1.193047e-01 1.012186e+00 1.019457e+00 < Transition dipole moment: 0 -> 13 7.463137e-04 7.852045e-03 -6.060628e-02 6.111737e-02 1.896941e-03 1.995791e-02 -1.540458e-01 1.553449e-01 < Transition dipole moment: 0 -> 14 -5.877794e-03 2.032137e-02 -8.192765e-03 2.268541e-02 -1.493987e-02 5.165178e-02 -2.082394e-02 5.766058e-02 < Transition dipole moment: 0 -> 15 -2.891794e-03 -1.996016e-04 9.729634e-03 1.015225e-02 -7.350210e-03 -5.073369e-04 2.473027e-02 2.580444e-02 < Transition dipole moment: 0 -> 16 7.803082e-03 -5.590237e-02 -9.827365e-02 1.133299e-01 1.983346e-02 -1.420897e-01 -2.497867e-01 2.880560e-01 < Transition dipole moment: 0 -> 17 1.566917e-02 -2.713575e-02 -6.098194e-01 6.106239e-01 3.982708e-02 -6.897222e-02 -1.550007e+00 1.552052e+00 < Transition dipole moment: 0 -> 18 3.689679e-02 -6.816040e-01 5.054005e-02 6.844704e-01 9.378230e-02 -1.732465e+00 1.284600e-01 1.739751e+00 < Transition dipole moment: 0 -> 19 -9.235972e-03 -4.024535e-02 -3.702047e-02 5.545725e-02 -2.347550e-02 -1.022935e-01 -9.409668e-02 1.409583e-01 < Transition dipole moment: 0 -> 20 -1.356847e-01 -1.753505e-02 -2.227847e-02 1.386151e-01 -3.448761e-01 -4.456967e-02 -5.662623e-02 3.523245e-01 < Transition dipole moment: 0 -> 21 3.680421e-01 9.571038e-02 1.496645e-02 3.805778e-01 9.354700e-01 2.432716e-01 3.804093e-02 9.673325e-01 < Transition dipole moment: 0 -> 22 -1.033063e-02 -6.828752e-03 -8.258479e-03 1.488476e-02 -2.625784e-02 -1.735696e-02 -2.099096e-02 3.783330e-02 < Transition dipole moment: 0 -> 23 -1.293021e-02 3.128558e-03 -2.502873e-03 1.353671e-02 -3.286532e-02 7.952003e-03 -6.361671e-03 3.440689e-02 < Transition dipole moment: 0 -> 24 -4.812391e-03 3.789403e-02 7.291661e-01 7.301659e-01 -1.223188e-02 9.631705e-02 1.853356e+00 1.855897e+00 < Transition dipole moment: 0 -> 25 -1.437811e-03 2.744060e-02 -7.451862e-02 7.942341e-02 -3.654551e-03 6.974706e-02 -1.894075e-01 2.018742e-01 < Transition dipole moment: 0 -> 26 -1.576857e-04 6.799598e-01 -9.085901e-03 6.800205e-01 -4.007973e-04 1.728286e+00 -2.309406e-02 1.728440e+00 < Transition dipole moment: 0 -> 27 -9.397685e-04 5.805648e-02 2.431266e-03 5.811497e-02 -2.388654e-03 1.475649e-01 6.179664e-03 1.477135e-01 < Transition dipole moment: 0 -> 28 -1.206316e-03 -2.447200e-02 3.033109e-02 3.899114e-02 -3.066151e-03 -6.220164e-02 7.709395e-02 9.910562e-02 < Transition dipole moment: 0 -> 29 3.590270e-03 -4.527610e-02 7.207376e-03 4.598654e-02 9.125558e-03 -1.150804e-01 1.831933e-02 1.168861e-01 < Transition dipole moment: 0 -> 30 1.444748e-03 -1.860036e-02 -3.000648e-02 3.533341e-02 3.672185e-03 -4.727742e-02 -7.626889e-02 8.980859e-02 < Transition dipole moment: 0 -> 31 5.081358e-02 -3.931744e-02 1.228996e-02 6.541348e-02 1.291553e-01 -9.993499e-02 3.123796e-02 1.662645e-01 < Transition dipole moment: 0 -> 32 2.581251e-02 -2.140422e-02 1.883855e-02 3.846189e-02 6.560886e-02 -5.440411e-02 4.788284e-02 9.776040e-02 < Transition dipole moment: 0 -> 33 -1.643420e-03 -3.442317e-02 8.594005e-02 9.259237e-02 -4.177157e-03 -8.749498e-02 2.184379e-01 2.353464e-01 < Transition dipole moment: 0 -> 34 4.454077e-03 1.482405e-01 -3.867810e-01 4.142398e-01 1.132114e-02 3.767899e-01 -9.830994e-01 1.052893e+00 < Transition dipole moment: 0 -> 35 -9.453780e-03 -4.005347e-01 -1.371335e-01 4.234654e-01 -2.402912e-02 -1.018058e+00 -3.485585e-01 1.076342e+00 < Transition dipole moment: 0 -> 36 -3.923688e-02 -8.619381e-04 -1.267328e-03 3.926680e-02 -9.973021e-02 -2.190828e-03 -3.221227e-03 9.980627e-02 < Transition dipole moment: 0 -> 37 1.133572e+00 -1.797117e-02 -3.855476e-04 1.133715e+00 2.881254e+00 -4.567818e-02 -9.799644e-04 2.881617e+00 < Transition dipole moment: 0 -> 38 -9.002298e-02 3.505065e-03 1.003845e-02 9.064873e-02 -2.288156e-01 8.908989e-03 2.551521e-02 2.304061e-01 < Transition dipole moment: 0 -> 39 -6.761576e-02 4.330706e-03 1.931907e-03 6.778184e-02 -1.718622e-01 1.100756e-02 4.910418e-03 1.722843e-01 < Transition dipole moment: 0 -> 40 -5.098928e-03 4.562064e-03 1.935097e-03 7.110280e-03 -1.296018e-02 1.159561e-02 4.918527e-03 1.807253e-02 < Transition dipole moment: 0 -> 41 1.999519e-02 -1.515048e-03 -7.302518e-02 7.572833e-02 5.082270e-02 -3.850868e-03 -1.856115e-01 1.924823e-01 < Transition dipole moment: 0 -> 42 6.255358e-02 -8.614780e-02 2.707984e-03 1.064975e-01 1.589954e-01 -2.189659e-01 6.883010e-03 2.706898e-01 < Transition dipole moment: 0 -> 43 1.151317e+00 -1.244338e-02 3.549661e-03 1.151390e+00 2.926357e+00 -3.162792e-02 9.022340e-03 2.926542e+00 < Transition dipole moment: 0 -> 44 1.803465e-02 3.295136e-04 -1.135525e-02 2.131429e-02 4.583951e-02 8.375401e-04 -2.886218e-02 5.417552e-02 < Transition dipole moment: 0 -> 45 -7.105230e-02 -3.195237e-02 -3.060497e-01 3.158097e-01 -1.805970e-01 -8.121484e-02 -7.779009e-01 8.027085e-01 < Transition dipole moment: 0 -> 46 -2.887356e-01 -2.793634e-01 3.254629e-02 4.030774e-01 -7.338928e-01 -7.100710e-01 8.272444e-02 1.024521e+00 < Transition dipole moment: 0 -> 47 -8.009493e-01 9.626238e-02 1.159468e-02 8.067965e-01 -2.035810e+00 2.446746e-01 2.947073e-02 2.050673e+00 < Transition dipole moment: 0 -> 48 -5.751664e-04 -6.386832e-03 -1.088079e-02 1.262988e-02 -1.461927e-03 -1.623371e-02 -2.765620e-02 3.210197e-02 < Transition dipole moment: 0 -> 49 -2.760976e-03 5.706382e-03 -4.732383e-03 7.910830e-03 -7.017702e-03 1.450418e-02 -1.202852e-02 2.010733e-02 > Transition dipole moment: 0 -> 1 -1.516345e-03 2.561578e-05 -1.561974e-06 1.516562e-03 -3.854166e-03 6.510883e-05 -3.970143e-06 3.854718e-03 > Transition dipole moment: 0 -> 2 -3.270371e-02 5.078179e-04 -2.593650e-04 3.270868e-02 -8.312456e-02 1.290745e-03 -6.592401e-04 8.313719e-02 > Transition dipole moment: 0 -> 3 -1.011474e-02 -8.807311e-05 -3.970282e-03 1.086641e-02 -2.570912e-02 -2.238595e-04 -1.009145e-02 2.761967e-02 > Transition dipole moment: 0 -> 4 -1.109670e+00 1.934621e-02 -4.672627e-03 1.109849e+00 -2.820501e+00 4.917317e-02 -1.187663e-02 2.820955e+00 > Transition dipole moment: 0 -> 5 4.464995e-02 -8.420952e-02 -1.326693e-01 1.633585e-01 1.134889e-01 -2.140393e-01 -3.372117e-01 4.152160e-01 > Transition dipole moment: 0 -> 6 4.000552e-02 -1.373194e-01 7.474421e-02 1.613808e-01 1.016839e-01 -3.490313e-01 1.899809e-01 4.101892e-01 > Transition dipole moment: 0 -> 7 -2.598551e-02 5.477377e-04 -1.328475e-03 2.602521e-02 -6.604860e-02 1.392211e-03 -3.376646e-03 6.614950e-02 > Transition dipole moment: 0 -> 8 -1.017416e-01 9.339245e-04 8.180047e-04 1.017492e-01 -2.586014e-01 2.373800e-03 2.079161e-03 2.586206e-01 > Transition dipole moment: 0 -> 9 3.773859e-02 1.142814e-04 -9.694941e-04 3.775122e-02 9.592196e-02 2.904744e-04 -2.464209e-03 9.595405e-02 > Transition dipole moment: 0 -> 10 1.144274e-03 -2.063585e-03 -1.003861e-02 1.031220e-02 2.908456e-03 -5.245111e-03 -2.551561e-02 2.621100e-02 > Transition dipole moment: 0 -> 11 4.706901e-03 -7.234251e-03 3.002663e-03 9.138123e-03 1.196375e-02 -1.838764e-02 7.632009e-03 2.322680e-02 > Transition dipole moment: 0 -> 12 -1.870551e-03 -2.467548e-03 -4.430993e-02 4.441799e-02 -4.754467e-03 -6.271883e-03 -1.126246e-01 1.128993e-01 > Transition dipole moment: 0 -> 13 1.312237e-01 6.620423e-01 -2.687734e-02 6.754570e-01 3.335376e-01 1.682744e+00 -6.831541e-02 1.716841e+00 > Transition dipole moment: 0 -> 14 3.248771e-03 6.050028e-02 -6.375925e-03 6.092200e-02 8.257554e-03 1.537764e-01 -1.620599e-02 1.548483e-01 > Transition dipole moment: 0 -> 15 -5.740994e-03 1.309969e-01 -2.788555e-03 1.311523e-01 -1.459216e-02 3.329611e-01 -7.087802e-03 3.333560e-01 > Transition dipole moment: 0 -> 16 2.062341e-02 -9.012901e-03 2.191899e-02 3.141655e-02 5.241948e-02 -2.290851e-02 5.571253e-02 7.985291e-02 > Transition dipole moment: 0 -> 17 -2.972016e-02 9.071011e-03 3.030494e-02 4.340461e-02 -7.554112e-02 2.305621e-02 7.702750e-02 1.103235e-01 > Transition dipole moment: 0 -> 18 1.078763e-02 -4.315064e-03 7.517515e-03 1.383856e-02 2.741943e-02 -1.096780e-02 1.910762e-02 3.517413e-02 > Transition dipole moment: 0 -> 19 1.268207e-02 -7.836218e-03 2.906497e-02 3.266518e-02 3.223461e-02 -1.991768e-02 7.387581e-02 8.302662e-02 > Transition dipole moment: 0 -> 20 -1.284218e-01 2.520648e-01 -1.015160e-01 3.005567e-01 -3.264157e-01 6.406850e-01 -2.580279e-01 7.639390e-01 > Transition dipole moment: 0 -> 21 -7.599189e-02 1.032099e-01 2.507037e-01 2.815660e-01 -1.931522e-01 2.623334e-01 6.372254e-01 7.156695e-01 > Transition dipole moment: 0 -> 22 4.354772e-01 -1.056221e-01 -8.340018e-03 4.481808e-01 1.106873e+00 -2.684646e-01 -2.119822e-02 1.139162e+00 > Transition dipole moment: 0 -> 23 2.687212e-03 -3.134574e-03 1.221773e-01 1.222470e-01 6.830212e-03 -7.967293e-03 3.105438e-01 3.107211e-01 > Transition dipole moment: 0 -> 24 -2.135619e-02 3.870630e-03 8.646386e-02 8.914632e-02 -5.428202e-02 9.838161e-03 2.197692e-01 2.265874e-01 > Transition dipole moment: 0 -> 25 1.284666e-02 -8.868536e-02 -4.876134e-03 8.974356e-02 3.265296e-02 -2.254157e-01 -1.239390e-02 2.281054e-01 > Transition dipole moment: 0 -> 26 2.938026e-01 -1.219901e-01 -9.763409e-03 3.182717e-01 7.467720e-01 -3.100681e-01 -2.481611e-02 8.089663e-01 > Transition dipole moment: 0 -> 27 6.682863e-02 1.927172e-02 1.929838e-03 6.957865e-02 1.698615e-01 4.898384e-02 4.905161e-03 1.768513e-01 > Transition dipole moment: 0 -> 28 4.128762e-03 -3.222535e-03 -8.170408e-02 8.187178e-02 1.049427e-02 -8.190868e-03 -2.076711e-01 2.080973e-01 > Transition dipole moment: 0 -> 29 3.143473e-01 -1.235132e-02 4.796542e-03 3.146265e-01 7.989914e-01 -3.139394e-02 1.219160e-02 7.997008e-01 > Transition dipole moment: 0 -> 30 3.379568e-02 -3.965715e-03 -5.036469e-03 3.439827e-02 8.590008e-02 -1.007984e-02 -1.280143e-02 8.743171e-02 > Transition dipole moment: 0 -> 31 3.187409e-02 -2.595769e-03 6.260461e-03 3.258664e-02 8.101588e-02 -6.597789e-03 1.591251e-02 8.282700e-02 > Transition dipole moment: 0 -> 32 -6.048621e-03 9.988840e-05 8.112342e-02 8.134867e-02 -1.537406e-02 2.538910e-04 2.061952e-01 2.067677e-01 > Transition dipole moment: 0 -> 33 6.717345e-02 -6.980622e-02 -6.122737e-04 9.687908e-02 1.707379e-01 -1.774298e-01 -1.556245e-03 2.462421e-01 > Transition dipole moment: 0 -> 34 -4.966549e-04 5.216010e-03 -1.224527e-01 1.225648e-01 -1.262371e-03 1.325778e-02 -3.112438e-01 3.115286e-01 > Transition dipole moment: 0 -> 35 1.898408e-02 3.779801e-02 2.258029e-02 4.794741e-02 4.825272e-02 9.607297e-02 5.739338e-02 1.218702e-01 > Transition dipole moment: 0 -> 36 -6.950448e-02 -2.875963e-02 4.432714e-03 7.535010e-02 -1.766628e-01 -7.309971e-02 1.126684e-02 1.915209e-01 > Transition dipole moment: 0 -> 37 1.877340e-02 6.919232e-03 1.496454e-02 2.498508e-02 4.771725e-02 1.758694e-02 3.803608e-02 6.350574e-02 > Transition dipole moment: 0 -> 38 -7.159708e-03 3.220357e-03 4.377714e-03 8.988687e-03 -1.819817e-02 8.185332e-03 1.112704e-02 2.284697e-02 > Transition dipole moment: 0 -> 39 -3.143741e-02 1.851958e-02 -1.619869e-04 3.648715e-02 -7.990594e-02 4.707209e-02 -4.117298e-04 9.274109e-02 > Transition dipole moment: 0 -> 40 -6.745120e-01 -5.100008e-02 7.222228e-03 6.764758e-01 -1.714439e+00 -1.296293e-01 1.835708e-02 1.719430e+00 > Transition dipole moment: 0 -> 41 1.787155e-02 -1.296198e-03 -2.067931e-01 2.075680e-01 4.542496e-02 -3.294608e-03 -5.256158e-01 5.275853e-01 > Transition dipole moment: 0 -> 42 -2.425456e-01 3.052590e-01 -6.635811e-04 3.898870e-01 -6.164894e-01 7.758911e-01 -1.686655e-03 9.909940e-01 > Transition dipole moment: 0 -> 43 3.937769e-01 -1.842095e-02 -5.339992e-03 3.942436e-01 1.000881e+00 -4.682141e-02 -1.357291e-02 1.002068e+00 > Transition dipole moment: 0 -> 44 -3.780210e-03 2.719929e-02 1.486907e-01 1.512052e-01 -9.608338e-03 6.913372e-02 3.779342e-01 3.843255e-01 > Transition dipole moment: 0 -> 45 -9.289138e-03 1.482184e-01 -3.760724e-02 1.531969e-01 -2.361064e-02 3.767336e-01 -9.558808e-02 3.893876e-01 > Transition dipole moment: 0 -> 46 1.390974e-02 1.521983e-02 5.044109e-01 5.048322e-01 3.535503e-02 3.868495e-02 1.282085e+00 1.283156e+00 > Transition dipole moment: 0 -> 47 -4.298237e-01 -3.875542e-02 2.821435e-03 4.315766e-01 -1.092503e+00 -9.850647e-02 7.171374e-03 1.096959e+00 > Transition dipole moment: 0 -> 48 1.123726e-02 -7.778914e-04 -1.481722e-01 1.485998e-01 2.856226e-02 -1.977203e-03 -3.766163e-01 3.777030e-01 > Transition dipole moment: 0 -> 49 -1.226796e-01 2.085502e-01 -2.348879e-03 2.419690e-01 -3.118206e-01 5.300818e-01 -5.970255e-03 6.150240e-01 < (inc. core rep.): -1.202047e+01 -3.270963e+02 < Total: -1.202047e+01 -3.270963e+02 > (inc. core rep.): 3.815926e+00 1.038375e+02 > Total: 3.815926e+00 1.038375e+02 < Energy of MO: 0 occ -1.296598e+00 -3.528252e+01 < Energy of MO: 1 occ -8.489852e-01 -2.310225e+01 < Energy of MO: 2 occ -5.677515e-01 -1.544943e+01 < Energy of MO: 3 occ -5.624201e-01 -1.530435e+01 < Energy of MO: 4 occ -4.997233e-01 -1.359827e+01 < Energy of MO: 5 occ -4.381037e-01 -1.192150e+01 < Energy of MO: 6 occ -4.317503e-01 -1.174862e+01 < Energy of MO: 7 unocc 1.407285e-01 3.829448e+00 < Energy of MO: 8 unocc 1.509288e-01 4.107014e+00 < Energy of MO: 9 unocc 1.615459e-01 4.395922e+00 < Energy of MO: 10 unocc 1.659166e-01 4.514858e+00 < Energy of MO: 11 unocc 1.792997e-01 4.879032e+00 < Energy of MO: 12 unocc 1.903694e-01 5.180256e+00 < Energy of MO: 13 unocc 1.963601e-01 5.343273e+00 > Energy of MO: 0 occ -3.526484e+00 -9.596127e+01 > Energy of MO: 1 occ -3.075687e+00 -8.369438e+01 > Energy of MO: 2 occ -2.775985e+00 -7.553899e+01 > Energy of MO: 3 occ -2.774123e+00 -7.548832e+01 > Energy of MO: 4 occ -2.679879e+00 -7.292381e+01 > Energy of MO: 5 occ -2.614654e+00 -7.114891e+01 > Energy of MO: 6 occ -2.554014e+00 -6.949882e+01 > Energy of MO: 7 unocc -2.490690e+00 -6.777566e+01 > Energy of MO: 8 unocc -2.456842e+00 -6.685460e+01 > Energy of MO: 9 unocc -2.454911e+00 -6.680207e+01 > Energy of MO: 10 unocc -2.403527e+00 -6.540382e+01 > Energy of MO: 11 unocc -2.054003e+00 -5.589271e+01 > Energy of MO: 12 unocc -1.985427e+00 -5.402664e+01 > Energy of MO: 13 unocc -1.966429e+00 -5.350968e+01 < Electronic energy(SCF): -1.229907e+01 -3.346774e+02 > Electronic energy(SCF): 3.864661e+00 1.051636e+02 < Core repulsion energy: 2.185253e+01 5.946423e+02 > Core repulsion energy: 2.184953e+01 5.945607e+02 < Total Dipole moment(SCF): -1.965222e-02 -3.374675e-02 -1.470258e-02 4.172791e-02 -4.995097e-02 -8.577569e-02 -3.737023e-02 1.060618e-01 > Total Dipole moment(SCF): 6.744362e+00 -1.678115e-01 -1.799181e-02 6.746473e+00 1.714246e+01 -4.265345e-01 -4.573063e-02 1.714783e+01 < Electronic Dipole moment(SCF): 8.031947e-03 -2.241794e-02 -5.598227e-04 2.381994e-02 2.041518e-02 -5.698074e-02 -1.422928e-03 6.054427e-02 > Electronic Dipole moment(SCF): 6.772239e+00 -1.564592e-01 -3.848654e-03 6.774047e+00 1.721332e+01 -3.976796e-01 -9.782304e-03 1.721791e+01 < Core Dipole moment: -2.768417e-02 -1.132880e-02 -1.414276e-02 3.308735e-02 -7.036615e-02 -2.879496e-02 -3.594731e-02 8.409966e-02 > Core Dipole moment: -2.787715e-02 -1.135239e-02 -1.414316e-02 3.325720e-02 -7.085667e-02 -2.885492e-02 -3.594832e-02 8.453139e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.698915e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.685671e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.258046e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.741197e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.820174e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.838330e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.849456e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.338653e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -7.597019e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.546108e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Excitation energies: 1 2.785977e-01 7.581090e+00 -6.391997e-01 (6 -> 9) < Excitation energies: 2 2.791911e-01 7.597237e+00 9.099848e-01 (6 -> 7) < Excitation energies: 3 2.837519e-01 7.721343e+00 9.016391e-01 (5 -> 7) < Excitation energies: 4 2.901088e-01 7.894327e+00 8.681949e-01 (6 -> 8) < Excitation energies: 5 2.945442e-01 8.015021e+00 8.256043e-01 (5 -> 8) < Excitation energies: 6 3.063577e-01 8.336485e+00 5.971327e-01 (5 -> 13) < Excitation energies: 7 3.213019e-01 8.743139e+00 9.390003e-01 (4 -> 7) < Excitation energies: 8 3.312461e-01 9.013736e+00 7.350098e-01 (6 -> 10) < Excitation energies: 9 3.371286e-01 9.173808e+00 7.240136e-01 (6 -> 11) < Excitation energies: 10 3.403782e-01 9.262237e+00 8.912271e-01 (5 -> 11) < Excitation energies: 11 3.507133e-01 9.543470e+00 6.572984e-01 (5 -> 10) < Excitation energies: 12 3.544737e-01 9.645798e+00 -6.196516e-01 (5 -> 9) < Excitation energies: 13 3.573220e-01 9.723305e+00 7.045870e-01 (5 -> 12) < Excitation energies: 14 3.660196e-01 9.959980e+00 6.200953e-01 (6 -> 12) < Excitation energies: 15 3.672487e-01 9.993427e+00 6.640108e-01 (6 -> 13) < Excitation energies: 16 3.991705e-01 1.086207e+01 9.031921e-01 (4 -> 8) < Excitation energies: 17 4.017404e-01 1.093200e+01 9.524969e-01 (4 -> 9) < Excitation energies: 18 4.075168e-01 1.108918e+01 9.358155e-01 (4 -> 10) < Excitation energies: 19 4.146004e-01 1.128194e+01 9.606523e-01 (4 -> 12) < Excitation energies: 20 4.178522e-01 1.137043e+01 8.650153e-01 (4 -> 13) < Excitation energies: 21 4.189919e-01 1.140144e+01 8.252705e-01 (4 -> 11) < Excitation energies: 22 4.282025e-01 1.165208e+01 8.721706e-01 (3 -> 7) < Excitation energies: 23 4.341307e-01 1.181339e+01 8.509586e-01 (2 -> 7) < Excitation energies: 24 4.744134e-01 1.290955e+01 8.918955e-01 (3 -> 8) < Excitation energies: 25 4.770099e-01 1.298020e+01 8.698854e-01 (3 -> 9) < Excitation energies: 26 4.806760e-01 1.307996e+01 8.767331e-01 (2 -> 8) < Excitation energies: 27 4.827463e-01 1.313630e+01 8.723268e-01 (3 -> 10) < Excitation energies: 28 4.852645e-01 1.320482e+01 8.755214e-01 (2 -> 9) < Excitation energies: 29 4.895400e-01 1.332117e+01 8.844786e-01 (2 -> 10) < Excitation energies: 30 4.944615e-01 1.345509e+01 -8.751285e-01 (3 -> 11) < Excitation energies: 31 4.970329e-01 1.352506e+01 7.247913e-01 (3 -> 12) < Excitation energies: 32 4.978537e-01 1.354740e+01 8.231082e-01 (2 -> 11) < Excitation energies: 33 5.073167e-01 1.380490e+01 -7.407893e-01 (2 -> 12) < Excitation energies: 34 5.152443e-01 1.402062e+01 7.104288e-01 (3 -> 13) < Excitation energies: 35 5.155297e-01 1.402839e+01 -7.854471e-01 (2 -> 13) < Excitation energies: 36 7.254048e-01 1.973943e+01 9.894177e-01 (1 -> 7) < Excitation energies: 37 7.454620e-01 2.028521e+01 9.789474e-01 (1 -> 8) < Excitation energies: 38 7.498487e-01 2.040458e+01 9.842717e-01 (1 -> 9) < Excitation energies: 39 7.531085e-01 2.049329e+01 9.708758e-01 (1 -> 10) < Excitation energies: 40 7.742337e-01 2.106814e+01 9.736943e-01 (1 -> 11) < Excitation energies: 41 7.770395e-01 2.114449e+01 9.848227e-01 (1 -> 12) < Excitation energies: 42 7.811222e-01 2.125559e+01 9.831516e-01 (1 -> 13) < Excitation energies: 43 1.131951e+00 3.080220e+01 9.019036e-01 (0 -> 7) < Excitation energies: 44 1.188854e+00 3.235063e+01 9.883703e-01 (0 -> 8) < Excitation energies: 45 1.193237e+00 3.246989e+01 9.914922e-01 (0 -> 9) < Excitation energies: 46 1.196983e+00 3.257183e+01 9.813324e-01 (0 -> 10) < Excitation energies: 47 1.206731e+00 3.283709e+01 9.125274e-01 (0 -> 11) < Excitation energies: 48 1.218159e+00 3.314805e+01 9.936658e-01 (0 -> 12) < Excitation energies: 49 1.223483e+00 3.329293e+01 9.936153e-01 (0 -> 13) > Excitation energies: 1 -5.247109e-02 -1.427822e+00 1.334315e-03 (6 -> 7) > Excitation energies: 2 -3.466730e-02 -9.433527e-01 2.893115e-02 (6 -> 7) > Excitation energies: 3 -1.897145e-02 -5.162434e-01 2.765099e-02 (6 -> 8) > Excitation energies: 4 2.724793e-02 7.414600e-01 9.774591e-01 (6 -> 7) > Excitation energies: 5 5.887596e-02 1.602109e+00 9.296452e-01 (6 -> 8) > Excitation energies: 6 5.998365e-02 1.632251e+00 9.299228e-01 (6 -> 9) > Excitation energies: 7 9.497005e-02 2.584287e+00 1.975435e-02 (6 -> 7) > Excitation energies: 8 9.768628e-02 2.658200e+00 7.636450e-02 (6 -> 7) > Excitation energies: 9 1.591107e-01 4.329656e+00 8.529938e-02 (6 -> 11) > Excitation energies: 10 2.087632e-01 5.680782e+00 4.650362e-02 (6 -> 8) > Excitation energies: 11 2.103132e-01 5.722960e+00 4.840927e-02 (6 -> 9) > Excitation energies: 12 2.126298e-01 5.785998e+00 1.796922e-01 (6 -> 10) > Excitation energies: 13 2.671671e-01 7.270045e+00 9.300623e-01 (5 -> 11) > Excitation energies: 14 2.803107e-01 7.627702e+00 7.784095e-02 (5 -> 11) > Excitation energies: 15 2.833273e-01 7.709790e+00 1.588100e-01 (5 -> 11) > Excitation energies: 16 3.159194e-01 8.596674e+00 7.356052e-02 (5 -> 12) > Excitation energies: 17 3.177941e-01 8.647688e+00 9.656277e-02 (5 -> 12) > Excitation energies: 18 3.178533e-01 8.649297e+00 3.030062e-02 (5 -> 12) > Excitation energies: 19 3.197299e-01 8.700362e+00 1.073365e-01 (5 -> 12) > Excitation energies: 20 3.217752e-01 8.756019e+00 6.388891e-01 (5 -> 13) > Excitation energies: 21 3.223953e-01 8.772893e+00 8.657471e-01 (5 -> 12) > Excitation energies: 22 3.481073e-01 9.472556e+00 4.849936e-01 (6 -> 11) > Excitation energies: 23 3.686599e-01 1.003183e+01 8.287015e-01 (6 -> 12) > Excitation energies: 24 3.692683e-01 1.004838e+01 4.000241e-01 (6 -> 12) > Excitation energies: 25 3.869677e-01 1.053001e+01 8.893368e-01 (6 -> 13) > Excitation energies: 26 4.213310e-01 1.146509e+01 6.030875e-01 (6 -> 11) > Excitation energies: 27 5.119564e-01 1.393115e+01 2.773255e-01 (4 -> 11) > Excitation energies: 28 5.551814e-01 1.510737e+01 1.435211e-01 (4 -> 10) > Excitation energies: 29 5.779822e-01 1.572782e+01 9.248100e-01 (4 -> 11) > Excitation energies: 30 5.856120e-01 1.593544e+01 8.840261e-02 (4 -> 11) > Excitation energies: 31 5.865135e-01 1.595997e+01 8.439731e-02 (4 -> 11) > Excitation energies: 32 6.190540e-01 1.684545e+01 9.267197e-01 (4 -> 12) > Excitation energies: 33 6.357869e-01 1.730078e+01 9.296040e-01 (4 -> 13) > Excitation energies: 34 7.134064e-01 1.941293e+01 7.514176e-01 (3 -> 11) > Excitation energies: 35 7.187560e-01 1.955850e+01 7.502744e-01 (2 -> 11) > Excitation energies: 36 7.836695e-01 2.132490e+01 8.048448e-01 (3 -> 12) > Excitation energies: 37 7.872558e-01 2.142249e+01 8.038138e-01 (2 -> 12) > Excitation energies: 38 8.007205e-01 2.178889e+01 7.451792e-01 (3 -> 13) > Excitation energies: 39 8.063633e-01 2.194244e+01 7.438577e-01 (2 -> 13) > Excitation energies: 40 9.002344e-01 2.449682e+01 9.454814e-01 (1 -> 11) > Excitation energies: 41 9.343977e-01 2.542646e+01 9.474554e-01 (1 -> 12) > Excitation energies: 42 9.519962e-01 2.590534e+01 9.351443e-01 (1 -> 13) > Excitation energies: 43 1.009172e+00 2.746120e+01 9.744788e-01 (0 -> 7) > Excitation energies: 44 1.053129e+00 2.865734e+01 9.927699e-01 (0 -> 8) > Excitation energies: 45 1.054819e+00 2.870332e+01 9.949840e-01 (0 -> 9) > Excitation energies: 46 1.078418e+00 2.934548e+01 9.837903e-01 (0 -> 10) > Excitation energies: 47 1.425555e+00 3.879163e+01 9.858814e-01 (0 -> 11) > Excitation energies: 48 1.483321e+00 4.036354e+01 9.791960e-01 (0 -> 12) > Excitation energies: 49 1.501494e+00 4.085806e+01 9.780800e-01 (0 -> 13) < Total dipole moment: 0 -1.965222e-02 -3.374675e-02 -1.470258e-02 4.172791e-02 -4.995097e-02 -8.577569e-02 -3.737023e-02 1.060618e-01 < Total dipole moment: 1 -1.964202e-02 -2.163109e-02 3.905973e-03 2.947829e-02 -4.992504e-02 -5.498077e-02 9.927996e-03 7.492636e-02 < Total dipole moment: 2 -7.448831e-03 -3.607203e-02 -1.061333e-02 3.833170e-02 -1.893304e-02 -9.168598e-02 -2.697640e-02 9.742949e-02 < Total dipole moment: 3 -6.838731e-02 -3.948660e-02 -2.066458e-02 8.162745e-02 -1.738232e-01 -1.003650e-01 -5.252413e-02 2.074763e-01 < Total dipole moment: 4 4.241604e-02 -6.022837e-02 -3.957787e-02 8.362407e-02 1.078108e-01 -1.530853e-01 -1.005969e-01 2.125512e-01 < Total dipole moment: 5 -2.882511e-03 -5.849200e-02 -4.284173e-02 7.256057e-02 -7.326613e-03 -1.486719e-01 -1.088928e-01 1.844306e-01 < Total dipole moment: 6 4.718962e-03 -2.534527e-02 -1.311727e-02 2.892601e-02 1.199441e-02 -6.442125e-02 -3.334078e-02 7.352259e-02 < Total dipole moment: 7 -6.503469e-02 -5.244781e-02 -2.666322e-02 8.769955e-02 -1.653017e-01 -1.333091e-01 -6.777116e-02 2.229101e-01 < Total dipole moment: 8 2.795889e-02 -9.104064e-03 -4.571016e-03 2.975697e-02 7.106441e-02 -2.314023e-02 -1.161836e-02 7.563470e-02 < Total dipole moment: 9 -1.552568e-02 -3.281262e-02 6.250455e-03 3.683453e-02 -3.946236e-02 -8.340137e-02 1.588708e-02 9.362407e-02 < Total dipole moment: 10 -3.108900e-02 -3.287879e-02 -1.596024e-02 4.798198e-02 -7.902038e-02 -8.356957e-02 -4.056688e-02 1.219580e-01 < Total dipole moment: 11 -1.978551e-02 -1.388604e-02 2.835276e-03 2.433778e-02 -5.028977e-02 -3.529480e-02 7.206555e-03 6.186048e-02 < Total dipole moment: 12 -1.771454e-02 -2.063046e-02 7.408870e-03 2.818355e-02 -4.502589e-02 -5.243742e-02 1.883147e-02 7.163545e-02 < Total dipole moment: 13 2.141010e-02 -1.053751e-02 1.853319e-03 2.393463e-02 5.441906e-02 -2.678369e-02 4.710668e-03 6.083576e-02 < Total dipole moment: 14 2.364583e-02 -1.965766e-02 -8.895210e-03 3.201053e-02 6.010173e-02 -4.996480e-02 -2.260937e-02 8.136266e-02 < Total dipole moment: 15 2.885185e-02 -1.750042e-02 -4.349640e-03 3.402371e-02 7.333409e-02 -4.448163e-02 -1.105568e-02 8.647967e-02 < Total dipole moment: 16 1.360990e-03 -7.602740e-02 -5.742707e-02 9.528844e-02 3.459293e-03 -1.932424e-01 -1.459651e-01 2.421991e-01 < Total dipole moment: 17 -9.300149e-02 -5.488742e-02 1.630773e-02 1.092147e-01 -2.363863e-01 -1.395099e-01 4.145011e-02 2.775961e-01 < Total dipole moment: 18 6.381421e-03 -8.404450e-03 -3.004715e-02 3.184633e-02 1.621996e-02 -2.136199e-02 -7.637225e-02 8.094530e-02 < Total dipole moment: 19 3.452913e-02 -2.586684e-02 -8.553064e-03 4.398306e-02 8.776431e-02 -6.574697e-02 -2.173972e-02 1.117938e-01 < Total dipole moment: 20 -3.438722e-02 -3.003969e-02 -1.713408e-02 4.876926e-02 -8.740362e-02 -7.635329e-02 -4.355050e-02 1.239591e-01 < Total dipole moment: 21 -2.883662e-02 -4.030111e-02 -1.703937e-02 5.240296e-02 -7.329539e-02 -1.024352e-01 -4.330977e-02 1.331951e-01 < Total dipole moment: 22 -9.898423e-02 -5.769902e-02 -1.465258e-02 1.155065e-01 -2.515929e-01 -1.466563e-01 -3.724315e-02 2.935883e-01 < Total dipole moment: 23 -5.251908e-02 -2.940887e-02 -2.793185e-02 6.635754e-02 -1.334902e-01 -7.474989e-02 -7.099569e-02 1.686641e-01 < Total dipole moment: 24 -3.380823e-02 -8.245801e-02 -4.703602e-02 1.007706e-01 -8.593196e-02 -2.095874e-01 -1.195537e-01 2.561333e-01 < Total dipole moment: 25 -1.038098e-01 -5.078944e-02 2.069781e-02 1.174071e-01 -2.638582e-01 -1.290939e-01 5.260859e-02 2.984192e-01 < Total dipole moment: 26 -1.900776e-03 -5.886434e-02 -5.766467e-02 8.242473e-02 -4.831291e-03 -1.496183e-01 -1.465690e-01 2.095028e-01 < Total dipole moment: 27 -3.656343e-02 -1.681427e-02 -1.543707e-02 4.310345e-02 -9.293498e-02 -4.273763e-02 -3.923712e-02 1.095581e-01 < Total dipole moment: 28 -7.676228e-02 -3.161655e-02 9.266534e-03 8.353396e-02 -1.951103e-01 -8.036127e-02 2.355318e-02 2.123222e-01 < Total dipole moment: 29 -5.280615e-03 6.607629e-03 -2.611568e-02 2.745131e-02 -1.342199e-02 1.679492e-02 -6.637946e-02 6.977429e-02 < Total dipole moment: 30 -7.139382e-02 -5.254272e-02 -9.055415e-03 8.910564e-02 -1.814650e-01 -1.335503e-01 -2.301657e-02 2.264840e-01 < Total dipole moment: 31 -1.563478e-02 -2.689731e-02 -7.042300e-03 3.189836e-02 -3.973967e-02 -6.836615e-02 -1.789974e-02 8.107757e-02 < Total dipole moment: 32 -2.337036e-02 -2.742924e-02 -2.182573e-02 4.212956e-02 -5.940155e-02 -6.971820e-02 -5.547547e-02 1.070827e-01 < Total dipole moment: 33 -8.719922e-03 -1.579398e-02 -7.505445e-03 1.954018e-02 -2.216384e-02 -4.014430e-02 -1.907694e-02 4.966619e-02 < Total dipole moment: 34 -2.966239e-02 -2.219121e-02 -8.564862e-03 3.802189e-02 -7.539428e-02 -5.640444e-02 -2.176971e-02 9.664201e-02 < Total dipole moment: 35 -2.123287e-02 -1.305857e-02 -1.389016e-02 2.853590e-02 -5.396859e-02 -3.319157e-02 -3.530528e-02 7.253104e-02 < Total dipole moment: 36 -3.992248e-02 -5.031389e-02 -2.314031e-02 6.826980e-02 -1.014728e-01 -1.278852e-01 -5.881683e-02 1.735246e-01 < Total dipole moment: 37 3.100714e-02 -8.319711e-02 -6.258352e-02 1.086273e-01 7.881231e-02 -2.114660e-01 -1.590715e-01 2.761032e-01 < Total dipole moment: 38 -6.987108e-02 -5.169409e-02 2.318921e-02 8.995547e-02 -1.775946e-01 -1.313933e-01 5.894111e-02 2.286440e-01 < Total dipole moment: 39 4.002611e-02 -1.427212e-03 -2.606277e-02 4.778488e-02 1.017363e-01 -3.627612e-03 -6.624497e-02 1.214571e-01 < Total dipole moment: 40 3.940527e-03 -4.054394e-02 -1.359808e-02 4.294469e-02 1.001582e-02 -1.030524e-01 -3.456287e-02 1.091545e-01 < Total dipole moment: 41 6.910919e-02 -2.021129e-02 -3.058490e-03 7.206893e-02 1.756581e-01 -5.137199e-02 -7.773907e-03 1.831810e-01 < Total dipole moment: 42 -4.508199e-03 -2.316558e-02 -1.091951e-02 2.600391e-02 -1.145870e-02 -5.888104e-02 -2.775462e-02 6.609537e-02 < Total dipole moment: 43 -8.601994e-02 -7.429402e-02 -3.351885e-02 1.185012e-01 -2.186409e-01 -1.888366e-01 -8.519643e-02 3.012002e-01 < Total dipole moment: 44 -2.021918e-02 -1.101383e-01 -7.572325e-02 1.351787e-01 -5.139204e-02 -2.799437e-01 -1.924694e-01 3.435900e-01 < Total dipole moment: 45 -1.243388e-01 -7.826724e-02 1.161540e-02 1.473799e-01 -3.160378e-01 -1.989355e-01 2.952342e-02 3.746023e-01 < Total dipole moment: 46 -1.217134e-02 -2.705124e-02 -3.886301e-02 4.889013e-02 -3.093646e-02 -6.875741e-02 -9.877994e-02 1.242663e-01 < Total dipole moment: 47 -5.599844e-02 -6.903376e-02 -2.696506e-02 9.289026e-02 -1.423339e-01 -1.754663e-01 -6.853837e-02 2.361035e-01 < Total dipole moment: 48 1.819580e-02 -4.592403e-02 -1.532929e-02 5.172128e-02 4.624912e-02 -1.167273e-01 -3.896317e-02 1.314624e-01 < Total dipole moment: 49 -5.764883e-02 -4.936258e-02 -2.273618e-02 7.922744e-02 -1.465287e-01 -1.254672e-01 -5.778962e-02 2.013761e-01 > Total dipole moment: 0 6.744362e+00 -1.678115e-01 -1.799181e-02 6.746473e+00 1.714246e+01 -4.265345e-01 -4.573063e-02 1.714783e+01 > Total dipole moment: 1 6.744364e+00 -1.678116e-01 -1.799180e-02 6.746475e+00 1.714247e+01 -4.265346e-01 -4.573061e-02 1.714783e+01 > Total dipole moment: 2 6.745304e+00 -1.678230e-01 -1.798807e-02 6.747416e+00 1.714486e+01 -4.265635e-01 -4.572113e-02 1.715022e+01 > Total dipole moment: 3 6.745345e+00 -1.678374e-01 -1.799710e-02 6.747457e+00 1.714496e+01 -4.266003e-01 -4.574408e-02 1.715033e+01 > Total dipole moment: 4 7.816811e+00 -1.807701e-01 -1.370980e-02 7.818913e+00 1.986835e+01 -4.594718e-01 -3.484684e-02 1.987370e+01 > Total dipole moment: 5 7.880599e+00 -1.998387e-01 -2.469337e-02 7.883171e+00 2.003049e+01 -5.079393e-01 -6.276429e-02 2.003703e+01 > Total dipole moment: 6 7.875194e+00 -2.005929e-01 -2.072090e-02 7.877775e+00 2.001675e+01 -5.098564e-01 -5.266730e-02 2.002331e+01 > Total dipole moment: 7 6.744829e+00 -1.678385e-01 -1.799216e-02 6.746941e+00 1.714365e+01 -4.266029e-01 -4.573152e-02 1.714902e+01 > Total dipole moment: 8 6.750913e+00 -1.682148e-01 -1.798830e-02 6.753032e+00 1.715911e+01 -4.275595e-01 -4.572171e-02 1.716450e+01 > Total dipole moment: 9 6.740537e+00 -1.706699e-01 -1.819588e-02 6.742722e+00 1.713274e+01 -4.337997e-01 -4.624933e-02 1.713829e+01 > Total dipole moment: 10 6.747050e+00 -1.679055e-01 -1.801315e-02 6.749163e+00 1.714930e+01 -4.267733e-01 -4.578486e-02 1.715467e+01 > Total dipole moment: 11 6.747392e+00 -1.679111e-01 -1.799729e-02 6.749505e+00 1.715016e+01 -4.267876e-01 -4.574456e-02 1.715553e+01 > Total dipole moment: 12 6.711361e+00 -1.755364e-01 -1.952949e-02 6.713685e+00 1.705858e+01 -4.461690e-01 -4.963902e-02 1.706449e+01 > Total dipole moment: 13 6.630794e+00 -5.286504e-01 -3.918848e-02 6.651949e+00 1.685380e+01 -1.343696e+00 -9.960721e-02 1.690757e+01 > Total dipole moment: 14 6.743638e+00 -1.701829e-01 -1.813965e-02 6.745809e+00 1.714062e+01 -4.325619e-01 -4.610640e-02 1.714614e+01 > Total dipole moment: 15 6.742841e+00 -1.760823e-01 -1.857898e-02 6.745166e+00 1.713860e+01 -4.475566e-01 -4.722308e-02 1.714450e+01 > Total dipole moment: 16 6.746986e+00 -1.704611e-01 -1.797864e-02 6.749163e+00 1.714913e+01 -4.332690e-01 -4.569716e-02 1.715466e+01 > Total dipole moment: 17 6.747752e+00 -1.721121e-01 -1.796906e-02 6.749971e+00 1.715108e+01 -4.374655e-01 -4.567279e-02 1.715672e+01 > Total dipole moment: 18 6.745786e+00 -1.680356e-01 -1.799282e-02 6.747903e+00 1.714608e+01 -4.271039e-01 -4.573320e-02 1.715146e+01 > Total dipole moment: 19 6.748190e+00 -1.736673e-01 -1.795867e-02 6.750449e+00 1.715219e+01 -4.414184e-01 -4.564641e-02 1.715793e+01 > Total dipole moment: 20 6.582934e+00 5.812348e-02 -2.343542e-02 6.583232e+00 1.673215e+01 1.477352e-01 -5.956691e-02 1.673291e+01 > Total dipole moment: 21 6.864874e+00 -5.496763e-01 -1.679676e-02 6.886866e+00 1.744877e+01 -1.397138e+00 -4.269313e-02 1.750467e+01 > Total dipole moment: 22 6.604102e+00 -1.473176e-01 -2.376959e-02 6.605787e+00 1.678596e+01 -3.744441e-01 -6.041629e-02 1.679024e+01 > Total dipole moment: 23 6.570317e+00 -5.948425e-01 -1.847828e-02 6.597215e+00 1.670008e+01 -1.511939e+00 -4.696711e-02 1.676845e+01 > Total dipole moment: 24 6.699422e+00 -2.640572e-01 -1.836694e-02 6.704649e+00 1.702824e+01 -6.711666e-01 -4.668412e-02 1.704152e+01 > Total dipole moment: 25 6.439338e+00 7.559301e-01 -1.189015e-02 6.483568e+00 1.636717e+01 1.921383e+00 -3.022175e-02 1.647959e+01 > Total dipole moment: 26 6.311470e+00 -1.782107e-01 -3.295976e-02 6.314072e+00 1.604216e+01 -4.529665e-01 -8.377536e-02 1.604877e+01 > Total dipole moment: 27 6.648578e+00 -2.032450e-01 -2.046514e-02 6.651715e+00 1.689900e+01 -5.165973e-01 -5.201721e-02 1.690698e+01 > Total dipole moment: 28 6.691655e+00 -1.897439e-01 -1.898298e-02 6.694372e+00 1.700849e+01 -4.822810e-01 -4.824992e-02 1.701540e+01 > Total dipole moment: 29 5.716931e+00 -5.255317e-01 -4.097150e-02 5.741181e+00 1.453099e+01 -1.335769e+00 -1.041392e-01 1.459263e+01 > Total dipole moment: 30 6.735121e+00 -1.712602e-01 -1.821628e-02 6.737322e+00 1.711897e+01 -4.353001e-01 -4.630118e-02 1.712457e+01 > Total dipole moment: 31 6.736112e+00 -1.708594e-01 -1.819618e-02 6.738303e+00 1.712149e+01 -4.342813e-01 -4.625009e-02 1.712706e+01 > Total dipole moment: 32 6.048444e+00 -6.537807e-01 -1.680833e-02 6.083698e+00 1.537361e+01 -1.661745e+00 -4.272253e-02 1.546322e+01 > Total dipole moment: 33 5.913928e+00 7.348104e-01 -1.065834e-02 5.959413e+00 1.503171e+01 1.867702e+00 -2.709081e-02 1.514732e+01 > Total dipole moment: 34 5.366584e+00 -5.828785e-01 -4.303114e-02 5.398317e+00 1.364050e+01 -1.481530e+00 -1.093743e-01 1.372116e+01 > Total dipole moment: 35 5.373706e+00 -5.830594e-01 -4.260825e-02 5.405413e+00 1.365860e+01 -1.481989e+00 -1.082994e-01 1.373919e+01 > Total dipole moment: 36 5.769653e+00 -6.734941e-01 -1.527535e-02 5.808849e+00 1.466500e+01 -1.711852e+00 -3.882607e-02 1.476462e+01 > Total dipole moment: 37 5.776836e+00 -6.755302e-01 -1.419560e-02 5.816216e+00 1.468325e+01 -1.717027e+00 -3.608161e-02 1.478335e+01 > Total dipole moment: 38 5.637540e+00 8.095837e-01 -8.193073e-03 5.695380e+00 1.432920e+01 2.057757e+00 -2.082472e-02 1.447621e+01 > Total dipole moment: 39 5.645997e+00 8.099188e-01 -7.794769e-03 5.703798e+00 1.435070e+01 2.058609e+00 -1.981233e-02 1.449761e+01 > Total dipole moment: 40 6.084254e+00 -5.529075e-01 -4.083518e-02 6.109462e+00 1.546464e+01 -1.405351e+00 -1.037927e-01 1.552871e+01 > Total dipole moment: 41 6.411222e+00 -6.671570e-01 -1.525184e-02 6.445859e+00 1.629570e+01 -1.695744e+00 -3.876633e-02 1.638374e+01 > Total dipole moment: 42 6.290155e+00 7.295434e-01 -9.307757e-03 6.332327e+00 1.598798e+01 1.854315e+00 -2.365796e-02 1.609517e+01 > Total dipole moment: 43 7.395921e+00 -1.739388e-01 -1.090019e-02 7.397974e+00 1.879856e+01 -4.421084e-01 -2.770552e-02 1.880378e+01 > Total dipole moment: 44 7.461946e+00 -1.853913e-01 -2.165328e-02 7.464280e+00 1.896638e+01 -4.712178e-01 -5.503717e-02 1.897231e+01 > Total dipole moment: 45 7.461919e+00 -1.864359e-01 -1.632548e-02 7.464265e+00 1.896631e+01 -4.738729e-01 -4.149525e-02 1.897227e+01 > Total dipole moment: 46 5.347845e+00 -3.320693e-01 -6.125391e-02 5.358495e+00 1.359287e+01 -8.440361e-01 -1.556919e-01 1.361994e+01 > Total dipole moment: 47 5.716303e+00 -5.913902e-01 -4.315341e-02 5.746975e+00 1.452940e+01 -1.503164e+00 -1.096851e-01 1.460736e+01 > Total dipole moment: 48 6.119648e+00 -6.856632e-01 -1.510413e-02 6.157958e+00 1.555460e+01 -1.742782e+00 -3.839087e-02 1.565197e+01 > Total dipole moment: 49 5.990327e+00 7.989989e-01 -8.406864e-03 6.043384e+00 1.522590e+01 2.030853e+00 -2.136812e-02 1.536075e+01 < Electronic dipole moment: 0 8.031947e-03 -2.241794e-02 -5.598227e-04 2.381994e-02 2.041518e-02 -5.698074e-02 -1.422928e-03 6.054427e-02 < Electronic dipole moment: 1 8.042150e-03 -1.030229e-02 1.804873e-02 2.228385e-02 2.044111e-02 -2.618581e-02 4.587530e-02 5.663991e-02 < Electronic dipole moment: 2 2.023534e-02 -2.474323e-02 3.529424e-03 3.215825e-02 5.143310e-02 -6.289102e-02 8.970904e-03 8.173813e-02 < Electronic dipole moment: 3 -4.070314e-02 -2.815780e-02 -6.521825e-03 4.992135e-02 -1.034571e-01 -7.157000e-02 -1.657683e-02 1.268875e-01 < Electronic dipole moment: 4 7.010020e-02 -4.889956e-02 -2.543511e-02 8.917483e-02 1.781770e-01 -1.242903e-01 -6.464962e-02 2.266599e-01 < Electronic dipole moment: 5 2.480166e-02 -4.716320e-02 -2.869897e-02 6.052372e-02 6.303953e-02 -1.198769e-01 -7.294552e-02 1.538360e-01 < Electronic dipole moment: 6 3.240313e-02 -1.401646e-02 1.025484e-03 3.531962e-02 8.236055e-02 -3.562630e-02 2.606522e-03 8.977354e-02 < Electronic dipole moment: 7 -3.735052e-02 -4.111900e-02 -1.252046e-02 5.694380e-02 -9.493558e-02 -1.045141e-01 -3.182385e-02 1.447367e-01 < Electronic dipole moment: 8 5.564305e-02 2.224741e-03 9.571740e-03 5.650413e-02 1.414306e-01 5.654728e-03 2.432894e-02 1.436192e-01 < Electronic dipole moment: 9 1.215848e-02 -2.148381e-02 2.039321e-02 3.201977e-02 3.090379e-02 -5.460642e-02 5.183438e-02 8.138616e-02 < Electronic dipole moment: 10 -3.404835e-03 -2.154999e-02 -1.817481e-03 2.189288e-02 -8.654228e-03 -5.477462e-02 -4.619576e-03 5.564616e-02 < Electronic dipole moment: 11 7.898653e-03 -2.557236e-03 1.697803e-02 1.889925e-02 2.007638e-02 -6.499846e-03 4.315386e-02 4.803712e-02 < Electronic dipole moment: 12 9.969624e-03 -9.301659e-03 2.155163e-02 2.550268e-02 2.534026e-02 -2.364246e-02 5.477878e-02 6.482137e-02 < Electronic dipole moment: 13 4.909427e-02 7.912933e-04 1.599607e-02 5.164056e-02 1.247852e-01 2.011267e-03 4.065797e-02 1.312572e-01 < Electronic dipole moment: 14 5.133000e-02 -8.328858e-03 5.247545e-03 5.226543e-02 1.304679e-01 -2.116985e-02 1.333793e-02 1.328455e-01 < Electronic dipole moment: 15 5.653601e-02 -6.171613e-03 9.793115e-03 5.770888e-02 1.437002e-01 -1.568668e-02 2.489162e-02 1.466814e-01 < Electronic dipole moment: 16 2.904516e-02 -6.469859e-02 -4.328432e-02 8.308466e-02 7.382544e-02 -1.644474e-01 -1.100178e-01 2.111802e-01 < Electronic dipole moment: 17 -6.531733e-02 -4.355862e-02 3.045048e-02 8.420771e-02 -1.660201e-01 -1.107150e-01 7.739742e-02 2.140347e-01 < Electronic dipole moment: 18 3.406559e-02 2.924354e-03 -1.590439e-02 3.770896e-02 8.658610e-02 7.432969e-03 -4.042494e-02 9.584664e-02 < Electronic dipole moment: 19 6.221330e-02 -1.453804e-02 5.589691e-03 6.413340e-02 1.581305e-01 -3.695201e-02 1.420758e-02 1.630109e-01 < Electronic dipole moment: 20 -6.703055e-03 -1.871089e-02 -2.991325e-03 2.009916e-02 -1.703747e-02 -4.755834e-02 -7.603191e-03 5.108698e-02 < Electronic dipole moment: 21 -1.152453e-03 -2.897231e-02 -2.896615e-03 2.913955e-02 -2.929243e-03 -7.364028e-02 -7.362462e-03 7.406536e-02 < Electronic dipole moment: 22 -7.130006e-02 -4.637022e-02 -5.098240e-04 8.505384e-02 -1.812267e-01 -1.178614e-01 -1.295844e-03 2.161853e-01 < Electronic dipole moment: 23 -2.483491e-02 -1.808006e-02 -1.378909e-02 3.367195e-02 -6.312405e-02 -4.595494e-02 -3.504838e-02 8.558558e-02 < Electronic dipole moment: 24 -6.124060e-03 -7.112921e-02 -3.289327e-02 7.860557e-02 -1.556581e-02 -1.807925e-01 -8.360637e-02 1.997955e-01 < Electronic dipole moment: 25 -7.612560e-02 -3.946063e-02 3.484056e-02 9.255330e-02 -1.934920e-01 -1.002989e-01 8.855589e-02 2.352471e-01 < Electronic dipole moment: 26 2.578339e-02 -4.753553e-02 -4.352191e-02 6.941590e-02 6.553486e-02 -1.208233e-01 -1.106217e-01 1.764376e-01 < Electronic dipole moment: 27 -8.879259e-03 -5.485470e-03 -1.294313e-03 1.051698e-02 -2.256883e-02 -1.394268e-02 -3.289817e-03 2.673150e-02 < Electronic dipole moment: 28 -4.907812e-02 -2.028774e-02 2.340929e-02 5.803662e-02 -1.247442e-01 -5.156631e-02 5.950049e-02 1.475144e-01 < Electronic dipole moment: 29 2.240355e-02 1.793643e-02 -1.197293e-02 3.109639e-02 5.694416e-02 4.558988e-02 -3.043215e-02 7.903917e-02 < Electronic dipole moment: 30 -4.370965e-02 -4.121391e-02 5.087340e-03 6.029097e-02 -1.110989e-01 -1.047553e-01 1.293073e-02 1.532444e-01 < Electronic dipole moment: 31 1.204938e-02 -1.556850e-02 7.100455e-03 2.092803e-02 3.062648e-02 -3.957119e-02 1.804756e-02 5.319375e-02 < Electronic dipole moment: 32 4.313804e-03 -1.610044e-02 -7.682971e-03 1.835378e-02 1.096460e-02 -4.092324e-02 -1.952817e-02 4.665065e-02 < Electronic dipole moment: 33 1.896424e-02 -4.465176e-03 6.637311e-03 2.058238e-02 4.820231e-02 -1.134935e-02 1.687036e-02 5.231520e-02 < Electronic dipole moment: 34 -1.978219e-03 -1.086241e-02 5.577893e-03 1.237005e-02 -5.028131e-03 -2.760949e-02 1.417759e-02 3.144154e-02 < Electronic dipole moment: 35 6.451294e-03 -1.729762e-03 2.525922e-04 6.683942e-03 1.639756e-02 -4.396618e-03 6.420255e-04 1.698889e-02 < Electronic dipole moment: 36 -1.223831e-02 -3.898508e-02 -8.997560e-03 4.183980e-02 -3.110669e-02 -9.909022e-02 -2.286952e-02 1.063462e-01 < Electronic dipole moment: 37 5.869131e-02 -7.186830e-02 -4.844076e-02 1.046720e-01 1.491785e-01 -1.826710e-01 -1.231242e-01 2.660498e-01 < Electronic dipole moment: 38 -4.218692e-02 -4.036528e-02 3.733197e-02 6.930200e-02 -1.072285e-01 -1.025983e-01 9.488841e-02 1.761482e-01 < Electronic dipole moment: 39 6.771028e-02 9.901593e-03 -1.192002e-02 6.946086e-02 1.721024e-01 2.516734e-02 -3.029767e-02 1.765519e-01 < Electronic dipole moment: 40 3.162469e-02 -2.921514e-02 5.446780e-04 4.305743e-02 8.038197e-02 -7.425749e-02 1.384434e-03 1.094411e-01 < Electronic dipole moment: 41 9.679336e-02 -8.882488e-03 1.108427e-02 9.783002e-02 2.460242e-01 -2.257704e-02 2.817340e-02 2.486592e-01 < Electronic dipole moment: 42 2.317597e-02 -1.183677e-02 3.223248e-03 2.622259e-02 5.890745e-02 -3.008608e-02 8.192681e-03 6.665118e-02 < Electronic dipole moment: 43 -5.833577e-02 -6.296522e-02 -1.937609e-02 8.799497e-02 -1.482748e-01 -1.600417e-01 -4.924913e-02 2.236609e-01 < Electronic dipole moment: 44 7.464986e-03 -9.880951e-02 -6.158050e-02 1.166671e-01 1.897410e-02 -2.511488e-01 -1.565220e-01 2.965382e-01 < Electronic dipole moment: 45 -9.665465e-02 -6.693844e-02 2.575816e-02 1.203593e-01 -2.456717e-01 -1.701406e-01 6.547072e-02 3.059229e-01 < Electronic dipole moment: 46 1.551283e-02 -1.572244e-02 -2.472026e-02 3.315017e-02 3.942969e-02 -3.996246e-02 -6.283263e-02 8.425935e-02 < Electronic dipole moment: 47 -2.831428e-02 -5.770495e-02 -1.282231e-02 6.554366e-02 -7.196772e-02 -1.466714e-01 -3.259106e-02 1.665954e-01 < Electronic dipole moment: 48 4.587997e-02 -3.459523e-02 -1.186532e-03 5.747355e-02 1.166153e-01 -8.793232e-02 -3.015864e-03 1.460832e-01 < Electronic dipole moment: 49 -2.996467e-02 -3.803378e-02 -8.593425e-03 4.917618e-02 -7.616260e-02 -9.667224e-02 -2.184231e-02 1.249934e-01 > Electronic dipole moment: 0 6.772239e+00 -1.564592e-01 -3.848654e-03 6.774047e+00 1.721332e+01 -3.976796e-01 -9.782304e-03 1.721791e+01 > Electronic dipole moment: 1 6.772241e+00 -1.564592e-01 -3.848646e-03 6.774049e+00 1.721332e+01 -3.976796e-01 -9.782283e-03 1.721792e+01 > Electronic dipole moment: 2 6.773182e+00 -1.564706e-01 -3.844917e-03 6.774990e+00 1.721571e+01 -3.977086e-01 -9.772807e-03 1.722031e+01 > Electronic dipole moment: 3 6.773222e+00 -1.564850e-01 -3.853945e-03 6.775031e+00 1.721582e+01 -3.977454e-01 -9.795753e-03 1.722041e+01 > Electronic dipole moment: 4 7.844688e+00 -1.694177e-01 4.333569e-04 7.846517e+00 1.993921e+01 -4.306169e-01 1.101484e-03 1.994386e+01 > Electronic dipole moment: 5 7.908476e+00 -1.884863e-01 -1.055021e-02 7.910729e+00 2.010135e+01 -4.790844e-01 -2.681597e-02 2.010707e+01 > Electronic dipole moment: 6 7.903071e+00 -1.892405e-01 -6.577748e-03 7.905339e+00 2.008761e+01 -4.810015e-01 -1.671897e-02 2.009337e+01 > Electronic dipole moment: 7 6.772706e+00 -1.564861e-01 -3.849004e-03 6.774515e+00 1.721451e+01 -3.977480e-01 -9.783195e-03 1.721910e+01 > Electronic dipole moment: 8 6.778790e+00 -1.568624e-01 -3.845143e-03 6.780606e+00 1.722997e+01 -3.987046e-01 -9.773381e-03 1.723458e+01 > Electronic dipole moment: 9 6.768415e+00 -1.593175e-01 -4.052727e-03 6.770291e+00 1.720360e+01 -4.049447e-01 -1.030101e-02 1.720837e+01 > Electronic dipole moment: 10 6.774928e+00 -1.565531e-01 -3.869990e-03 6.776737e+00 1.722015e+01 -3.979184e-01 -9.836536e-03 1.722475e+01 > Electronic dipole moment: 11 6.775270e+00 -1.565587e-01 -3.854133e-03 6.777079e+00 1.722102e+01 -3.979327e-01 -9.796232e-03 1.722562e+01 > Electronic dipole moment: 12 6.739239e+00 -1.641840e-01 -5.386333e-03 6.741240e+00 1.712944e+01 -4.173141e-01 -1.369070e-02 1.713453e+01 > Electronic dipole moment: 13 6.658671e+00 -5.172980e-01 -2.504533e-02 6.678781e+00 1.692466e+01 -1.314841e+00 -6.365889e-02 1.697577e+01 > Electronic dipole moment: 14 6.771515e+00 -1.588305e-01 -3.996495e-03 6.773379e+00 1.721148e+01 -4.037070e-01 -1.015808e-02 1.721621e+01 > Electronic dipole moment: 15 6.770718e+00 -1.647299e-01 -4.435828e-03 6.772723e+00 1.720945e+01 -4.187017e-01 -1.127475e-02 1.721455e+01 > Electronic dipole moment: 16 6.774863e+00 -1.591087e-01 -3.835486e-03 6.776732e+00 1.721999e+01 -4.044141e-01 -9.748835e-03 1.722474e+01 > Electronic dipole moment: 17 6.775629e+00 -1.607598e-01 -3.825899e-03 6.777537e+00 1.722194e+01 -4.086106e-01 -9.724467e-03 1.722678e+01 > Electronic dipole moment: 18 6.773664e+00 -1.566832e-01 -3.849664e-03 6.775477e+00 1.721694e+01 -3.982490e-01 -9.784873e-03 1.722155e+01 > Electronic dipole moment: 19 6.776068e+00 -1.623149e-01 -3.815518e-03 6.778012e+00 1.722305e+01 -4.125635e-01 -9.698082e-03 1.722799e+01 > Electronic dipole moment: 20 6.610811e+00 6.947588e-02 -9.292265e-03 6.611183e+00 1.680301e+01 1.765901e-01 -2.361859e-02 1.680395e+01 > Electronic dipole moment: 21 6.892751e+00 -5.383239e-01 -2.653608e-03 6.913742e+00 1.751963e+01 -1.368283e+00 -6.744801e-03 1.757298e+01 > Electronic dipole moment: 22 6.631979e+00 -1.359652e-01 -9.626437e-03 6.633379e+00 1.685681e+01 -3.455891e-01 -2.446797e-02 1.686037e+01 > Electronic dipole moment: 23 6.598195e+00 -5.834901e-01 -4.335124e-03 6.623945e+00 1.677094e+01 -1.483084e+00 -1.101879e-02 1.683639e+01 > Electronic dipole moment: 24 6.727299e+00 -2.527048e-01 -4.223785e-03 6.732045e+00 1.709909e+01 -6.423117e-01 -1.073579e-02 1.711116e+01 > Electronic dipole moment: 25 6.467215e+00 7.672825e-01 2.253006e-03 6.512573e+00 1.643803e+01 1.950238e+00 5.726572e-03 1.655331e+01 > Electronic dipole moment: 26 6.339347e+00 -1.668583e-01 -1.881660e-02 6.341571e+00 1.611302e+01 -4.241116e-01 -4.782704e-02 1.611867e+01 > Electronic dipole moment: 27 6.676455e+00 -1.918926e-01 -6.321986e-03 6.679215e+00 1.696986e+01 -4.877424e-01 -1.606889e-02 1.697688e+01 > Electronic dipole moment: 28 6.719532e+00 -1.783915e-01 -4.839821e-03 6.721902e+00 1.707935e+01 -4.534260e-01 -1.230160e-02 1.708537e+01 > Electronic dipole moment: 29 5.744808e+00 -5.141793e-01 -2.682834e-02 5.767835e+00 1.460185e+01 -1.306914e+00 -6.819085e-02 1.466038e+01 > Electronic dipole moment: 30 6.762998e+00 -1.599078e-01 -4.073124e-03 6.764889e+00 1.718983e+01 -4.064452e-01 -1.035285e-02 1.719464e+01 > Electronic dipole moment: 31 6.763989e+00 -1.595070e-01 -4.053026e-03 6.765871e+00 1.719235e+01 -4.054264e-01 -1.030177e-02 1.719713e+01 > Electronic dipole moment: 32 6.076321e+00 -6.424283e-01 -2.665175e-03 6.110188e+00 1.544447e+01 -1.632890e+00 -6.774201e-03 1.553055e+01 > Electronic dipole moment: 33 5.941805e+00 7.461628e-01 3.484812e-03 5.988474e+00 1.510257e+01 1.896557e+00 8.857511e-03 1.522119e+01 > Electronic dipole moment: 34 5.394462e+00 -5.715261e-01 -2.888798e-02 5.424730e+00 1.371136e+01 -1.452675e+00 -7.342594e-02 1.378829e+01 > Electronic dipole moment: 35 5.401583e+00 -5.717070e-01 -2.846509e-02 5.431829e+00 1.372946e+01 -1.453134e+00 -7.235107e-02 1.380633e+01 > Electronic dipole moment: 36 5.797530e+00 -6.621417e-01 -1.132192e-03 5.835220e+00 1.473586e+01 -1.682997e+00 -2.877747e-03 1.483165e+01 > Electronic dipole moment: 37 5.804713e+00 -6.641778e-01 -5.244006e-05 5.842587e+00 1.475411e+01 -1.688172e+00 -1.332894e-04 1.485038e+01 > Electronic dipole moment: 38 5.665417e+00 8.209361e-01 5.950083e-03 5.724589e+00 1.440006e+01 2.086612e+00 1.512360e-02 1.455046e+01 > Electronic dipole moment: 39 5.673874e+00 8.212712e-01 6.348387e-03 5.733007e+00 1.442155e+01 2.087464e+00 1.613599e-02 1.457185e+01 > Electronic dipole moment: 40 6.112131e+00 -5.415551e-01 -2.669203e-02 6.136134e+00 1.553549e+01 -1.376496e+00 -6.784438e-02 1.559650e+01 > Electronic dipole moment: 41 6.439099e+00 -6.558046e-01 -1.108688e-03 6.472409e+00 1.636656e+01 -1.666889e+00 -2.818004e-03 1.645123e+01 > Electronic dipole moment: 42 6.318032e+00 7.408958e-01 4.835399e-03 6.361327e+00 1.605884e+01 1.883170e+00 1.229036e-02 1.616888e+01 > Electronic dipole moment: 43 7.423798e+00 -1.625864e-01 3.242968e-03 7.425579e+00 1.886942e+01 -4.132535e-01 8.242805e-03 1.887394e+01 > Electronic dipole moment: 44 7.489823e+00 -1.740389e-01 -7.510126e-03 7.491848e+00 1.903723e+01 -4.423629e-01 -1.908884e-02 1.904238e+01 > Electronic dipole moment: 45 7.489796e+00 -1.750835e-01 -2.182328e-03 7.491842e+00 1.903717e+01 -4.450180e-01 -5.546925e-03 1.904237e+01 > Electronic dipole moment: 46 5.375723e+00 -3.207169e-01 -4.711075e-02 5.385487e+00 1.366373e+01 -8.151812e-01 -1.197436e-01 1.368855e+01 > Electronic dipole moment: 47 5.744180e+00 -5.800378e-01 -2.901026e-02 5.773464e+00 1.460025e+01 -1.474309e+00 -7.373673e-02 1.467469e+01 > Electronic dipole moment: 48 6.147525e+00 -6.743108e-01 -9.609694e-04 6.184396e+00 1.562545e+01 -1.713927e+00 -2.442541e-03 1.571917e+01 > Electronic dipole moment: 49 6.018204e+00 8.103513e-01 5.736292e-03 6.072519e+00 1.529675e+01 2.059708e+00 1.458020e-02 1.543481e+01 < Transition dipole moment: 0 -> 1 -1.337157e-01 -2.100726e-01 -7.242105e-02 2.593360e-01 -3.398714e-01 -5.339513e-01 -1.840760e-01 6.591666e-01 < Transition dipole moment: 0 -> 2 -3.073792e-02 -4.928706e-02 -1.306564e+00 1.307855e+00 -7.812803e-02 -1.252752e-01 -3.320956e+00 3.324237e+00 < Transition dipole moment: 0 -> 3 1.624670e-01 1.296163e+00 -6.161899e-02 1.307758e+00 4.129500e-01 3.294518e+00 -1.566199e-01 3.323989e+00 < Transition dipole moment: 0 -> 4 -4.555011e-03 -4.979235e-02 -8.573914e-02 9.925335e-02 -1.157768e-02 -1.265596e-01 -2.179272e-01 2.522769e-01 < Transition dipole moment: 0 -> 5 -1.590171e-02 1.018169e-02 1.051096e-02 2.161045e-02 -4.041813e-02 2.587929e-02 2.671620e-02 5.492830e-02 < Transition dipole moment: 0 -> 6 1.812061e-02 5.291638e-03 7.166195e-03 2.019189e-02 4.605801e-02 1.345000e-02 1.821465e-02 5.132267e-02 < Transition dipole moment: 0 -> 7 1.637783e+00 -2.183094e-01 -4.614676e-02 1.652914e+00 4.162831e+00 -5.548873e-01 -1.172934e-01 4.201288e+00 < Transition dipole moment: 0 -> 8 1.833032e-02 -2.548888e-02 5.831538e-01 5.839984e-01 4.659104e-02 -6.478629e-02 1.482230e+00 1.484376e+00 < Transition dipole moment: 0 -> 9 2.930505e-02 1.108092e-01 6.341001e-01 6.443760e-01 7.448602e-02 2.816490e-01 1.611722e+00 1.637841e+00 < Transition dipole moment: 0 -> 10 -9.863360e-02 -7.836847e-01 5.965116e-02 7.921165e-01 -2.507016e-01 -1.991928e+00 1.516182e-01 2.013360e+00 < Transition dipole moment: 0 -> 11 2.079879e-02 3.472091e-01 -4.733740e-02 3.510379e-01 5.286526e-02 8.825178e-01 -1.203197e-01 8.922495e-01 < Transition dipole moment: 0 -> 12 9.132876e-03 4.693789e-02 3.982324e-01 4.010930e-01 2.321346e-02 1.193042e-01 1.012206e+00 1.019477e+00 < Transition dipole moment: 0 -> 13 7.467344e-04 7.852535e-03 -6.056599e-02 6.107748e-02 1.898010e-03 1.995916e-02 -1.539434e-01 1.552435e-01 < Transition dipole moment: 0 -> 14 -5.877237e-03 2.031916e-02 -8.193210e-03 2.268345e-02 -1.493845e-02 5.164617e-02 -2.082507e-02 5.765560e-02 < Transition dipole moment: 0 -> 15 -2.891570e-03 -1.988020e-04 9.727478e-03 1.015010e-02 -7.349640e-03 -5.053044e-04 2.472479e-02 2.579899e-02 < Transition dipole moment: 0 -> 16 7.797441e-03 -5.588553e-02 -9.824431e-02 1.132958e-01 1.981912e-02 -1.420469e-01 -2.497122e-01 2.879693e-01 < Transition dipole moment: 0 -> 17 1.566631e-02 -2.714136e-02 -6.098324e-01 6.106370e-01 3.981981e-02 -6.898646e-02 -1.550040e+00 1.552085e+00 < Transition dipole moment: 0 -> 18 3.687210e-02 -6.816157e-01 5.053721e-02 6.844805e-01 9.371956e-02 -1.732495e+00 1.284528e-01 1.739776e+00 < Transition dipole moment: 0 -> 19 -9.233652e-03 -4.023312e-02 -3.701096e-02 5.544164e-02 -2.346961e-02 -1.022624e-01 -9.407250e-02 1.409186e-01 < Transition dipole moment: 0 -> 20 -1.355375e-01 -1.748843e-02 -2.227211e-02 1.384641e-01 -3.445020e-01 -4.445117e-02 -5.661008e-02 3.519407e-01 < Transition dipole moment: 0 -> 21 3.680926e-01 9.568858e-02 1.497443e-02 3.806215e-01 9.355983e-01 2.432161e-01 3.806122e-02 9.674435e-01 < Transition dipole moment: 0 -> 22 -1.032950e-02 -6.827915e-03 -8.255036e-03 1.488169e-02 -2.625497e-02 -1.735483e-02 -2.098221e-02 3.782548e-02 < Transition dipole moment: 0 -> 23 -1.292907e-02 3.128356e-03 -2.502502e-03 1.353551e-02 -3.286243e-02 7.951489e-03 -6.360726e-03 3.440384e-02 < Transition dipole moment: 0 -> 24 -4.812063e-03 3.788869e-02 7.291599e-01 7.301594e-01 -1.223105e-02 9.630346e-02 1.853340e+00 1.855881e+00 < Transition dipole moment: 0 -> 25 -1.437146e-03 2.742435e-02 -7.450600e-02 7.940595e-02 -3.652862e-03 6.970576e-02 -1.893754e-01 2.018298e-01 < Transition dipole moment: 0 -> 26 -1.579666e-04 6.799688e-01 -9.086958e-03 6.800296e-01 -4.015111e-04 1.728309e+00 -2.309675e-02 1.728463e+00 < Transition dipole moment: 0 -> 27 -9.397279e-04 5.803254e-02 2.440405e-03 5.809143e-02 -2.388551e-03 1.475040e-01 6.202891e-03 1.476537e-01 < Transition dipole moment: 0 -> 28 -1.207049e-03 -2.445084e-02 3.032669e-02 3.897446e-02 -3.068012e-03 -6.214786e-02 7.708276e-02 9.906322e-02 < Transition dipole moment: 0 -> 29 3.589026e-03 -4.525806e-02 7.205495e-03 4.596838e-02 9.122397e-03 -1.150345e-01 1.831455e-02 1.168400e-01 < Transition dipole moment: 0 -> 30 1.443889e-03 -1.860035e-02 -3.000231e-02 3.532982e-02 3.670000e-03 -4.727739e-02 -7.625827e-02 8.979947e-02 < Transition dipole moment: 0 -> 31 5.080623e-02 -3.931659e-02 1.228595e-02 6.540652e-02 1.291366e-01 -9.993283e-02 3.122778e-02 1.662468e-01 < Transition dipole moment: 0 -> 32 2.581270e-02 -2.140012e-02 1.883885e-02 3.845988e-02 6.560934e-02 -5.439369e-02 4.788358e-02 9.775529e-02 < Transition dipole moment: 0 -> 33 -1.642929e-03 -3.442166e-02 8.591455e-02 9.256814e-02 -4.175910e-03 -8.749116e-02 2.183730e-01 2.352848e-01 < Transition dipole moment: 0 -> 34 4.454685e-03 1.483291e-01 -3.867604e-01 4.142523e-01 1.132268e-02 3.770151e-01 -9.830470e-01 1.052925e+00 < Transition dipole moment: 0 -> 35 -9.448477e-03 -4.004980e-01 -1.372229e-01 4.234596e-01 -2.401564e-02 -1.017965e+00 -3.487858e-01 1.076327e+00 < Transition dipole moment: 0 -> 36 -3.922836e-02 -8.607791e-04 -1.266933e-03 3.925825e-02 -9.970856e-02 -2.187883e-03 -3.220222e-03 9.978453e-02 < Transition dipole moment: 0 -> 37 1.133583e+00 -1.797229e-02 -3.854818e-04 1.133726e+00 2.881282e+00 -4.568102e-02 -9.797973e-04 2.881644e+00 < Transition dipole moment: 0 -> 38 -9.000856e-02 3.504512e-03 1.003703e-02 9.063423e-02 -2.287790e-01 8.907584e-03 2.551159e-02 2.303693e-01 < Transition dipole moment: 0 -> 39 -6.759603e-02 4.330825e-03 1.931461e-03 6.776215e-02 -1.718120e-01 1.100786e-02 4.909286e-03 1.722342e-01 < Transition dipole moment: 0 -> 40 -5.093711e-03 4.560140e-03 1.934585e-03 7.105166e-03 -1.294692e-02 1.159072e-02 4.917226e-03 1.805954e-02 < Transition dipole moment: 0 -> 41 1.999250e-02 -1.515325e-03 -7.302931e-02 7.573161e-02 5.081587e-02 -3.851572e-03 -1.856220e-01 1.924906e-01 < Transition dipole moment: 0 -> 42 6.253676e-02 -8.615177e-02 2.708126e-03 1.064909e-01 1.589526e-01 -2.189760e-01 6.883370e-03 2.706729e-01 < Transition dipole moment: 0 -> 43 1.151328e+00 -1.244592e-02 3.549535e-03 1.151401e+00 2.926385e+00 -3.163437e-02 9.022019e-03 2.926570e+00 < Transition dipole moment: 0 -> 44 1.803903e-02 3.355076e-04 -1.135090e-02 2.131577e-02 4.585064e-02 8.527754e-04 -2.885112e-02 5.417929e-02 < Transition dipole moment: 0 -> 45 -7.103707e-02 -3.194944e-02 -3.060477e-01 3.158041e-01 -1.805583e-01 -8.120738e-02 -7.778957e-01 8.026940e-01 < Transition dipole moment: 0 -> 46 -2.886568e-01 -2.793729e-01 3.254074e-02 4.030271e-01 -7.336925e-01 -7.100953e-01 8.271034e-02 1.024393e+00 < Transition dipole moment: 0 -> 47 -8.009710e-01 9.623649e-02 1.159352e-02 8.068149e-01 -2.035866e+00 2.446088e-01 2.946780e-02 2.050719e+00 < Transition dipole moment: 0 -> 48 -5.720680e-04 -6.386242e-03 -1.087836e-02 1.262735e-02 -1.454052e-03 -1.623221e-02 -2.765003e-02 3.209553e-02 < Transition dipole moment: 0 -> 49 -2.751230e-03 5.705260e-03 -4.732294e-03 7.906571e-03 -6.992930e-03 1.450133e-02 -1.202829e-02 2.009650e-02 > Transition dipole moment: 0 -> 1 -1.513623e-03 2.558680e-05 -1.546857e-06 1.513840e-03 -3.847248e-03 6.503516e-05 -3.931719e-06 3.847799e-03 > Transition dipole moment: 0 -> 2 -3.277850e-02 5.093320e-04 -2.593274e-04 3.278349e-02 -8.331467e-02 1.294593e-03 -6.591448e-04 8.332733e-02 > Transition dipole moment: 0 -> 3 -1.009504e-02 -8.874364e-05 -3.998340e-03 1.085838e-02 -2.565904e-02 -2.255639e-04 -1.016277e-02 2.759926e-02 > Transition dipole moment: 0 -> 4 -1.109161e+00 1.934882e-02 -4.657855e-03 1.109339e+00 -2.819206e+00 4.917980e-02 -1.183909e-02 2.819659e+00 > Transition dipole moment: 0 -> 5 4.468383e-02 -8.427509e-02 -1.324498e-01 1.632234e-01 1.135750e-01 -2.142060e-01 -3.366539e-01 4.148727e-01 > Transition dipole moment: 0 -> 6 3.989390e-02 -1.370643e-01 7.482087e-02 1.611717e-01 1.014002e-01 -3.483828e-01 1.901757e-01 4.096576e-01 > Transition dipole moment: 0 -> 7 -2.601460e-02 5.491680e-04 -1.323968e-03 2.605406e-02 -6.612254e-02 1.395846e-03 -3.365192e-03 6.622283e-02 > Transition dipole moment: 0 -> 8 -1.016896e-01 9.376286e-04 8.202544e-04 1.016973e-01 -2.584693e-01 2.383215e-03 2.084879e-03 2.584887e-01 > Transition dipole moment: 0 -> 9 3.747765e-02 1.157871e-04 -9.702527e-04 3.749038e-02 9.525869e-02 2.943014e-04 -2.466137e-03 9.529107e-02 > Transition dipole moment: 0 -> 10 1.149616e-03 -2.066987e-03 -9.936273e-03 1.021389e-02 2.922034e-03 -5.253758e-03 -2.525549e-02 2.596113e-02 > Transition dipole moment: 0 -> 11 4.696921e-03 -7.243209e-03 2.968178e-03 9.128813e-03 1.193839e-02 -1.841040e-02 7.544358e-03 2.320313e-02 > Transition dipole moment: 0 -> 12 -1.874917e-03 -2.459429e-03 -4.442982e-02 4.453732e-02 -4.765565e-03 -6.251246e-03 -1.129294e-01 1.132026e-01 > Transition dipole moment: 0 -> 13 1.312345e-01 6.619821e-01 -2.686417e-02 6.753995e-01 3.335648e-01 1.682591e+00 -6.828193e-02 1.716695e+00 > Transition dipole moment: 0 -> 14 3.253351e-03 6.077499e-02 -6.379719e-03 6.119546e-02 8.269194e-03 1.544747e-01 -1.621563e-02 1.555434e-01 > Transition dipole moment: 0 -> 15 -5.724719e-03 1.314761e-01 -2.803579e-03 1.316305e-01 -1.455079e-02 3.341790e-01 -7.125989e-03 3.345715e-01 > Transition dipole moment: 0 -> 16 2.051076e-02 -8.916101e-03 2.168122e-02 3.114905e-02 5.213317e-02 -2.266247e-02 5.510817e-02 7.917301e-02 > Transition dipole moment: 0 -> 17 -2.954774e-02 8.912083e-03 2.988719e-02 4.296205e-02 -7.510287e-02 2.265226e-02 7.596567e-02 1.091987e-01 > Transition dipole moment: 0 -> 18 1.067082e-02 -4.186579e-03 7.463011e-03 1.367810e-02 2.712253e-02 -1.064123e-02 1.896909e-02 3.476627e-02 > Transition dipole moment: 0 -> 19 1.256870e-02 -7.535589e-03 2.852973e-02 3.207339e-02 3.194645e-02 -1.915356e-02 7.251535e-02 8.152245e-02 > Transition dipole moment: 0 -> 20 -1.284675e-01 2.527781e-01 -9.938813e-02 3.004641e-01 -3.265320e-01 6.424979e-01 -2.526195e-01 7.637037e-01 > Transition dipole moment: 0 -> 21 -7.445658e-02 1.006137e-01 2.518465e-01 2.812357e-01 -1.892498e-01 2.557345e-01 6.401300e-01 7.148301e-01 > Transition dipole moment: 0 -> 22 4.361174e-01 -1.060279e-01 -8.364702e-03 4.488989e-01 1.108500e+00 -2.694961e-01 -2.126096e-02 1.140988e+00 > Transition dipole moment: 0 -> 23 1.702548e-03 -2.957266e-03 1.258600e-01 1.259062e-01 4.327446e-03 -7.516622e-03 3.199042e-01 3.200218e-01 > Transition dipole moment: 0 -> 24 -2.147090e-02 4.020133e-03 8.082909e-02 8.372875e-02 -5.457360e-02 1.021816e-02 2.054471e-01 2.128173e-01 > Transition dipole moment: 0 -> 25 1.282985e-02 -8.855477e-02 -4.869266e-03 8.961173e-02 3.261023e-02 -2.250838e-01 -1.237644e-02 2.277703e-01 > Transition dipole moment: 0 -> 26 2.940891e-01 -1.220169e-01 -9.773731e-03 3.185468e-01 7.475000e-01 -3.101362e-01 -2.484235e-02 8.096653e-01 > Transition dipole moment: 0 -> 27 6.666418e-02 1.930000e-02 1.929933e-03 6.942858e-02 1.694435e-01 4.905572e-02 4.905401e-03 1.764699e-01 > Transition dipole moment: 0 -> 28 4.140630e-03 -3.219368e-03 -8.172850e-02 8.189662e-02 1.052443e-02 -8.182818e-03 -2.077332e-01 2.081605e-01 > Transition dipole moment: 0 -> 29 3.146007e-01 -1.230698e-02 4.799488e-03 3.148779e-01 7.996353e-01 -3.128123e-02 1.219908e-02 8.003399e-01 > Transition dipole moment: 0 -> 30 3.394332e-02 -3.969859e-03 -5.044838e-03 3.454503e-02 8.627534e-02 -1.009038e-02 -1.282270e-02 8.780473e-02 > Transition dipole moment: 0 -> 31 3.195489e-02 -2.593862e-03 6.280650e-03 3.266940e-02 8.122125e-02 -6.592941e-03 1.596382e-02 8.303735e-02 > Transition dipole moment: 0 -> 32 -6.072359e-03 1.086476e-04 8.119265e-02 8.141948e-02 -1.543440e-02 2.761548e-04 2.063712e-01 2.069477e-01 > Transition dipole moment: 0 -> 33 6.722702e-02 -6.986691e-02 -6.039105e-04 9.695990e-02 1.708741e-01 -1.775840e-01 -1.534988e-03 2.464475e-01 > Transition dipole moment: 0 -> 34 -5.029185e-04 5.212382e-03 -1.224217e-01 1.225337e-01 -1.278291e-03 1.324855e-02 -3.111650e-01 3.114496e-01 > Transition dipole moment: 0 -> 35 1.898517e-02 3.778666e-02 2.257171e-02 4.793486e-02 4.825550e-02 9.604413e-02 5.737157e-02 1.218383e-01 > Transition dipole moment: 0 -> 36 -6.952073e-02 -2.875791e-02 4.433735e-03 7.536450e-02 -1.767041e-01 -7.309534e-02 1.126943e-02 1.915575e-01 > Transition dipole moment: 0 -> 37 1.876986e-02 6.910946e-03 1.495958e-02 2.497715e-02 4.770825e-02 1.756588e-02 3.802348e-02 6.348560e-02 > Transition dipole moment: 0 -> 38 -7.165318e-03 3.218461e-03 4.372571e-03 8.989975e-03 -1.821242e-02 8.180513e-03 1.111397e-02 2.285024e-02 > Transition dipole moment: 0 -> 39 -3.143124e-02 1.851682e-02 -1.605903e-04 3.648042e-02 -7.989025e-02 4.706508e-02 -4.081798e-04 9.272401e-02 > Transition dipole moment: 0 -> 40 -6.745022e-01 -5.104489e-02 7.220849e-03 6.764695e-01 -1.714414e+00 -1.297432e-01 1.835357e-02 1.719414e+00 > Transition dipole moment: 0 -> 41 1.794221e-02 -1.318196e-03 -2.068115e-01 2.075925e-01 4.560455e-02 -3.350521e-03 -5.256625e-01 5.276477e-01 > Transition dipole moment: 0 -> 42 -2.423099e-01 3.052518e-01 -6.878676e-04 3.897348e-01 -6.158905e-01 7.758729e-01 -1.748385e-03 9.906073e-01 > Transition dipole moment: 0 -> 43 3.938416e-01 -1.852120e-02 -5.355830e-03 3.943133e-01 1.001046e+00 -4.707621e-02 -1.361316e-02 1.002245e+00 > Transition dipole moment: 0 -> 44 -3.787427e-03 2.723343e-02 1.485664e-01 1.510893e-01 -9.626682e-03 6.922049e-02 3.776182e-01 3.840308e-01 > Transition dipole moment: 0 -> 45 -9.265072e-03 1.481941e-01 -3.760574e-02 1.531715e-01 -2.354947e-02 3.766718e-01 -9.558428e-02 3.893233e-01 > Transition dipole moment: 0 -> 46 1.393462e-02 1.521258e-02 5.043975e-01 5.048192e-01 3.541829e-02 3.866653e-02 1.282051e+00 1.283123e+00 > Transition dipole moment: 0 -> 47 -4.298630e-01 -3.876905e-02 2.818102e-03 4.316169e-01 -1.092603e+00 -9.854112e-02 7.162902e-03 1.097061e+00 > Transition dipole moment: 0 -> 48 1.127218e-02 -7.941422e-04 -1.481988e-01 1.486290e-01 2.865104e-02 -2.018508e-03 -3.766839e-01 3.777773e-01 > Transition dipole moment: 0 -> 49 -1.226867e-01 2.085569e-01 -2.361874e-03 2.419785e-01 -3.118387e-01 5.300989e-01 -6.003286e-03 6.150482e-01 < Core kinetic: 1.356307e-06 3.690729e-05 < Core repulsion: 2.185253e+01 5.946423e+02 > Core kinetic: 2.088166e-03 5.682234e-02 > Core repulsion: 2.184953e+01 5.945607e+02 < (inc. core rep.): -1.202047e+01 -3.270963e+02 < Total: -1.202047e+01 -3.270963e+02 < Error: -1.381869e-07 -3.760288e-06 > (inc. core rep.): 3.812190e+00 1.037358e+02 > Total: 3.814278e+00 1.037926e+02 > Error: 1.648040e-03 4.484581e-02 < Atom coordinates: 0 C 4.190874e-06 3.779228e-02 -2.719604e-07 2.217715e-06 1.999882e-02 -1.439153e-07 < Atom coordinates: 1 C 2.822868e+00 -2.834451e-02 3.779516e-03 1.493798e+00 -1.499927e-02 2.000034e-03 < Atom coordinates: 2 H -6.614174e-01 1.967409e+00 1.889012e-03 -3.500070e-01 1.041108e+00 9.996222e-04 < Atom coordinates: 3 H -6.956151e-01 -9.835981e-01 -1.738542e+00 -3.681036e-01 -5.204977e-01 -9.199968e-01 < Atom coordinates: 4 H -6.992069e-01 -9.841676e-01 1.703774e+00 -3.700043e-01 -5.207990e-01 9.015983e-01 < Atom coordinates: 5 H 3.499594e+00 9.826569e-01 -1.702077e+00 1.851905e+00 5.199997e-01 -9.007004e-01 < Atom coordinates: 6 H 3.458211e+00 9.902160e-01 1.719652e+00 1.830006e+00 5.239997e-01 9.100005e-01 < Atom coordinates: 7 H 3.514901e+00 -1.965514e+00 4.055315e-08 1.860006e+00 -1.040105e+00 2.145980e-08 > Atom coordinates: 0 C -1.222011e-06 3.779804e-02 -1.336058e-07 -6.466602e-07 2.000186e-02 -7.070113e-08 > Atom coordinates: 1 C 2.822898e+00 -2.834729e-02 3.779429e-03 1.493813e+00 -1.500074e-02 1.999988e-03 > Atom coordinates: 2 H -6.617529e-01 1.967820e+00 1.887868e-03 -3.501845e-01 1.041326e+00 9.990168e-04 > Atom coordinates: 3 H -6.959667e-01 -9.838281e-01 -1.738881e+00 -3.682897e-01 -5.206194e-01 -9.201761e-01 > Atom coordinates: 4 H -6.995633e-01 -9.844026e-01 1.704110e+00 -3.701930e-01 -5.209234e-01 9.017762e-01 > Atom coordinates: 5 H 3.499848e+00 9.829958e-01 -1.702642e+00 1.852040e+00 5.201790e-01 -9.009991e-01 > Atom coordinates: 6 H 3.458451e+00 9.905570e-01 1.720220e+00 1.830133e+00 5.241802e-01 9.103013e-01 > Atom coordinates: 7 H 3.515160e+00 -1.966176e+00 -5.903849e-07 1.860143e+00 -1.040455e+00 -3.124182e-07 < Atom momenta: 0 C 1.065190e-03 -5.691132e-04 -6.914075e-05 8.875555e-02 -4.742061e-02 -5.761063e-03 < Atom momenta: 1 C -1.153311e-03 3.515904e-04 1.631138e-05 -9.609816e-02 2.929581e-02 1.359124e-03 < Atom momenta: 2 H -2.814232e-04 3.214702e-04 -1.521322e-05 -2.344922e-02 2.678608e-02 -1.267622e-03 < Atom momenta: 3 H -1.470006e-04 9.399059e-05 1.305977e-04 -1.224863e-02 7.831642e-03 1.088189e-02 < Atom momenta: 4 H -1.746902e-04 3.852569e-05 -6.793894e-05 -1.455583e-02 3.210102e-03 -5.660923e-03 < Atom momenta: 5 H 2.122381e-04 -1.406628e-05 -1.740512e-05 1.768446e-02 -1.172054e-03 -1.450259e-03 < Atom momenta: 6 H 2.552340e-04 -1.150869e-05 2.192803e-05 2.126704e-02 -9.589462e-04 1.827124e-03 < Atom momenta: 7 H 2.237635e-04 -2.108887e-04 8.608928e-07 1.864480e-02 -1.757202e-02 7.173277e-05 > Atom momenta: 0 C -3.084000e-04 8.947051e-04 -3.385537e-05 -2.569702e-02 7.455013e-02 -2.820954e-03 > Atom momenta: 1 C 6.414934e-03 -3.550089e-04 -5.994579e-06 5.345159e-01 -2.958065e-02 -4.994904e-04 > Atom momenta: 2 H -7.435224e-03 9.090419e-03 -3.957883e-05 -6.195303e-01 7.574472e-01 -3.297854e-03 > Atom momenta: 3 H -7.643111e-03 -4.810022e-03 -7.095353e-03 -6.368522e-01 -4.007888e-01 -5.912110e-01 > Atom momenta: 4 H -7.774049e-03 -4.971475e-03 7.097413e-03 -6.477624e-01 -4.142417e-01 5.913826e-01 > Atom momenta: 5 H 5.620557e-03 7.209500e-03 -1.205011e-02 4.683255e-01 6.007221e-01 -1.004060e+00 > Atom momenta: 6 H 5.373330e-03 7.257829e-03 1.214008e-02 4.477256e-01 6.047491e-01 1.011556e+00 > Atom momenta: 7 H 5.751963e-03 -1.431595e-02 -1.260342e-05 4.792748e-01 -1.192857e+00 -1.050163e-03 < Energy of MO: 0 occ -1.296593e+00 -3.528237e+01 < Energy of MO: 1 occ -8.489827e-01 -2.310218e+01 < Energy of MO: 2 occ -5.677470e-01 -1.544931e+01 < Energy of MO: 3 occ -5.624188e-01 -1.530432e+01 < Energy of MO: 4 occ -4.997285e-01 -1.359841e+01 < Energy of MO: 5 occ -4.380984e-01 -1.192136e+01 < Energy of MO: 6 occ -4.317480e-01 -1.174856e+01 < Energy of MO: 7 unocc 1.407276e-01 3.829422e+00 < Energy of MO: 8 unocc 1.509291e-01 4.107022e+00 < Energy of MO: 9 unocc 1.615447e-01 4.395891e+00 < Energy of MO: 10 unocc 1.659129e-01 4.514756e+00 < Energy of MO: 11 unocc 1.793012e-01 4.879073e+00 < Energy of MO: 12 unocc 1.903699e-01 5.180269e+00 < Energy of MO: 13 unocc 1.963564e-01 5.343173e+00 > Energy of MO: 0 occ -3.524628e+00 -9.591077e+01 > Energy of MO: 1 occ -3.074288e+00 -8.365630e+01 > Energy of MO: 2 occ -2.774713e+00 -7.550438e+01 > Energy of MO: 3 occ -2.772853e+00 -7.545378e+01 > Energy of MO: 4 occ -2.678578e+00 -7.288841e+01 > Energy of MO: 5 occ -2.613329e+00 -7.111287e+01 > Energy of MO: 6 occ -2.552785e+00 -6.946537e+01 > Energy of MO: 7 unocc -2.489543e+00 -6.774444e+01 > Energy of MO: 8 unocc -2.455571e+00 -6.682001e+01 > Energy of MO: 9 unocc -2.453642e+00 -6.676753e+01 > Energy of MO: 10 unocc -2.402151e+00 -6.536639e+01 > Energy of MO: 11 unocc -2.052532e+00 -5.585269e+01 > Energy of MO: 12 unocc -1.983975e+00 -5.398713e+01 > Energy of MO: 13 unocc -1.964941e+00 -5.346920e+01 < Electronic energy(SCF): -1.229907e+01 -3.346774e+02 > Electronic energy(SCF): 3.853393e+00 1.048570e+02 < Core repulsion energy: 2.185245e+01 5.946402e+02 > Core repulsion energy: 2.184046e+01 5.943140e+02 < Total Dipole moment(SCF): -1.962932e-02 -3.371912e-02 -1.469213e-02 4.169110e-02 -4.989277e-02 -8.570546e-02 -3.734369e-02 1.059682e-01 > Total Dipole moment(SCF): 6.750989e+00 -1.680666e-01 -1.799740e-02 6.753104e+00 1.715931e+01 -4.271829e-01 -4.574484e-02 1.716468e+01 < Electronic Dipole moment(SCF): 8.046605e-03 -2.241064e-02 -5.543179e-04 2.381789e-02 2.045244e-02 -5.696219e-02 -1.408936e-03 6.053906e-02 > Electronic Dipole moment(SCF): 6.779437e+00 -1.566638e-01 -3.857966e-03 6.781248e+00 1.723161e+01 -3.981997e-01 -9.805973e-03 1.723622e+01 < Core Dipole moment: -2.767593e-02 -1.130847e-02 -1.413782e-02 3.307138e-02 -7.034521e-02 -2.874327e-02 -3.593475e-02 8.405909e-02 > Core Dipole moment: -2.844803e-02 -1.140285e-02 -1.413943e-02 3.375262e-02 -7.230769e-02 -2.898316e-02 -3.593886e-02 8.579061e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.698904e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.685629e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.258056e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.741111e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.820119e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.838201e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.849340e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.338510e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -7.630715e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.547220e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Excitation energies: 1 2.785955e-01 7.581029e+00 -6.391876e-01 (6 -> 9) < Excitation energies: 2 2.791892e-01 7.597184e+00 9.099833e-01 (6 -> 7) < Excitation energies: 3 2.837478e-01 7.721232e+00 9.016581e-01 (5 -> 7) < Excitation energies: 4 2.901079e-01 7.894302e+00 8.681948e-01 (6 -> 8) < Excitation energies: 5 2.945416e-01 8.014950e+00 8.256471e-01 (5 -> 8) < Excitation energies: 6 3.063565e-01 8.336451e+00 5.971271e-01 (5 -> 13) < Excitation energies: 7 3.213057e-01 8.743244e+00 9.390023e-01 (4 -> 7) < Excitation energies: 8 3.312448e-01 9.013702e+00 7.350255e-01 (6 -> 10) < Excitation energies: 9 3.371254e-01 9.173722e+00 7.242567e-01 (6 -> 11) < Excitation energies: 10 3.403770e-01 9.262204e+00 8.912991e-01 (5 -> 11) < Excitation energies: 11 3.507089e-01 9.543352e+00 6.573225e-01 (5 -> 10) < Excitation energies: 12 3.544670e-01 9.645615e+00 -6.197169e-01 (5 -> 9) < Excitation energies: 13 3.573174e-01 9.723180e+00 7.045491e-01 (5 -> 12) < Excitation energies: 14 3.660165e-01 9.959895e+00 6.200602e-01 (6 -> 12) < Excitation energies: 15 3.672441e-01 9.993300e+00 6.639043e-01 (6 -> 13) < Excitation energies: 16 3.991745e-01 1.086218e+01 9.032159e-01 (4 -> 8) < Excitation energies: 17 4.017447e-01 1.093212e+01 9.525156e-01 (4 -> 9) < Excitation energies: 18 4.075177e-01 1.108921e+01 9.358561e-01 (4 -> 10) < Excitation energies: 19 4.146052e-01 1.128207e+01 9.606296e-01 (4 -> 12) < Excitation energies: 20 4.178552e-01 1.137051e+01 8.654031e-01 (4 -> 13) < Excitation energies: 21 4.189959e-01 1.140155e+01 8.256693e-01 (4 -> 11) < Excitation energies: 22 4.282025e-01 1.165208e+01 8.721472e-01 (3 -> 7) < Excitation energies: 23 4.341280e-01 1.181332e+01 8.509336e-01 (2 -> 7) < Excitation energies: 24 4.744132e-01 1.290954e+01 8.918934e-01 (3 -> 8) < Excitation energies: 25 4.770075e-01 1.298014e+01 8.698569e-01 (3 -> 9) < Excitation energies: 26 4.806726e-01 1.307987e+01 8.767526e-01 (2 -> 8) < Excitation energies: 27 4.827428e-01 1.313620e+01 8.722425e-01 (3 -> 10) < Excitation energies: 28 4.852602e-01 1.320471e+01 8.754107e-01 (2 -> 9) < Excitation energies: 29 4.895332e-01 1.332098e+01 8.844653e-01 (2 -> 10) < Excitation energies: 30 4.944585e-01 1.345501e+01 -8.751217e-01 (3 -> 11) < Excitation energies: 31 4.970300e-01 1.352498e+01 7.246946e-01 (3 -> 12) < Excitation energies: 32 4.978495e-01 1.354728e+01 8.230401e-01 (2 -> 11) < Excitation energies: 33 5.073125e-01 1.380479e+01 -7.407293e-01 (2 -> 12) < Excitation energies: 34 5.152397e-01 1.402050e+01 7.102224e-01 (3 -> 13) < Excitation energies: 35 5.155246e-01 1.402825e+01 -7.852006e-01 (2 -> 13) < Excitation energies: 36 7.254023e-01 1.973936e+01 9.894185e-01 (1 -> 7) < Excitation energies: 37 7.454603e-01 2.028517e+01 9.789479e-01 (1 -> 8) < Excitation energies: 38 7.498451e-01 2.040449e+01 9.842724e-01 (1 -> 9) < Excitation energies: 39 7.531028e-01 2.049313e+01 9.709114e-01 (1 -> 10) < Excitation energies: 40 7.742337e-01 2.106814e+01 9.737296e-01 (1 -> 11) < Excitation energies: 41 7.770376e-01 2.114444e+01 9.848220e-01 (1 -> 12) < Excitation energies: 42 7.811180e-01 2.125547e+01 9.831526e-01 (1 -> 13) < Excitation energies: 43 1.131946e+00 3.080208e+01 9.018982e-01 (0 -> 7) < Excitation energies: 44 1.188850e+00 3.235051e+01 9.883730e-01 (0 -> 8) < Excitation energies: 45 1.193231e+00 3.246973e+01 9.914941e-01 (0 -> 9) < Excitation energies: 46 1.196976e+00 3.257162e+01 9.813553e-01 (0 -> 10) < Excitation energies: 47 1.206726e+00 3.283694e+01 9.124964e-01 (0 -> 11) < Excitation energies: 48 1.218154e+00 3.314792e+01 9.936664e-01 (0 -> 12) < Excitation energies: 49 1.223475e+00 3.329272e+01 9.936156e-01 (0 -> 13) > Excitation energies: 1 -5.241510e-02 -1.426299e+00 1.333425e-03 (6 -> 7) > Excitation energies: 2 -3.445763e-02 -9.376474e-01 2.916108e-02 (6 -> 7) > Excitation energies: 3 -1.911223e-02 -5.200745e-01 2.835788e-02 (6 -> 8) > Excitation energies: 4 2.713726e-02 7.384484e-01 9.775259e-01 (6 -> 7) > Excitation energies: 5 5.893592e-02 1.603741e+00 9.286713e-01 (6 -> 8) > Excitation energies: 6 6.004301e-02 1.633867e+00 9.289633e-01 (6 -> 9) > Excitation energies: 7 9.505207e-02 2.586519e+00 1.981507e-02 (6 -> 7) > Excitation energies: 8 9.776149e-02 2.660247e+00 7.628563e-02 (6 -> 7) > Excitation energies: 9 1.590064e-01 4.326818e+00 8.517849e-02 (6 -> 11) > Excitation energies: 10 2.087495e-01 5.680409e+00 4.689137e-02 (6 -> 8) > Excitation energies: 11 2.102940e-01 5.722436e+00 4.871532e-02 (6 -> 9) > Excitation energies: 12 2.126623e-01 5.786881e+00 1.807531e-01 (6 -> 10) > Excitation energies: 13 2.672780e-01 7.273062e+00 9.296599e-01 (5 -> 11) > Excitation energies: 14 2.802001e-01 7.624692e+00 7.885346e-02 (5 -> 11) > Excitation energies: 15 2.832130e-01 7.706679e+00 1.606050e-01 (5 -> 11) > Excitation energies: 16 3.159267e-01 8.596872e+00 7.119978e-02 (5 -> 12) > Excitation energies: 17 3.178004e-01 8.647857e+00 9.256882e-02 (5 -> 12) > Excitation energies: 18 3.178575e-01 8.649412e+00 2.960114e-02 (5 -> 12) > Excitation energies: 19 3.197335e-01 8.700462e+00 1.017292e-01 (5 -> 12) > Excitation energies: 20 3.218593e-01 8.758309e+00 6.440626e-01 (5 -> 13) > Excitation energies: 21 3.225277e-01 8.776496e+00 8.752483e-01 (5 -> 12) > Excitation energies: 22 3.481630e-01 9.474073e+00 4.837602e-01 (6 -> 11) > Excitation energies: 23 3.686018e-01 1.003025e+01 8.651233e-01 (6 -> 12) > Excitation energies: 24 3.693478e-01 1.005055e+01 3.114764e-01 (6 -> 12) > Excitation energies: 25 3.869358e-01 1.052914e+01 8.888578e-01 (6 -> 13) > Excitation energies: 26 4.212949e-01 1.146411e+01 6.020928e-01 (6 -> 11) > Excitation energies: 27 5.119170e-01 1.393008e+01 2.762875e-01 (4 -> 11) > Excitation energies: 28 5.552142e-01 1.510827e+01 1.436941e-01 (4 -> 10) > Excitation energies: 29 5.780288e-01 1.572909e+01 9.248287e-01 (4 -> 11) > Excitation energies: 30 5.855686e-01 1.593426e+01 8.951296e-02 (4 -> 11) > Excitation energies: 31 5.864728e-01 1.595886e+01 8.495201e-02 (4 -> 11) > Excitation energies: 32 6.191385e-01 1.684775e+01 9.264516e-01 (4 -> 12) > Excitation energies: 33 6.359158e-01 1.730429e+01 9.292998e-01 (4 -> 13) > Excitation energies: 34 7.136145e-01 1.941859e+01 7.516750e-01 (3 -> 11) > Excitation energies: 35 7.189601e-01 1.956406e+01 7.505309e-01 (2 -> 11) > Excitation energies: 36 7.838538e-01 2.132992e+01 8.048887e-01 (3 -> 12) > Excitation energies: 37 7.874411e-01 2.142753e+01 8.038534e-01 (2 -> 12) > Excitation energies: 38 8.009470e-01 2.179505e+01 7.454764e-01 (3 -> 13) > Excitation energies: 39 8.065842e-01 2.194845e+01 7.441548e-01 (2 -> 13) > Excitation energies: 40 9.002849e-01 2.449819e+01 9.454574e-01 (1 -> 11) > Excitation energies: 41 9.345460e-01 2.543049e+01 9.473968e-01 (1 -> 12) > Excitation energies: 42 9.521788e-01 2.591031e+01 9.351087e-01 (1 -> 13) > Excitation energies: 43 1.008525e+00 2.744357e+01 9.742436e-01 (0 -> 7) > Excitation energies: 44 1.052568e+00 2.864208e+01 9.927870e-01 (0 -> 8) > Excitation energies: 45 1.054261e+00 2.868813e+01 9.950136e-01 (0 -> 9) > Excitation energies: 46 1.077941e+00 2.933251e+01 9.837507e-01 (0 -> 10) > Excitation energies: 47 1.425151e+00 3.878064e+01 9.858553e-01 (0 -> 11) > Excitation energies: 48 1.482926e+00 4.035279e+01 9.791681e-01 (0 -> 12) > Excitation energies: 49 1.501137e+00 4.084834e+01 9.780557e-01 (0 -> 13) < Total dipole moment: 0 -1.962932e-02 -3.371912e-02 -1.469213e-02 4.169110e-02 -4.989277e-02 -8.570546e-02 -3.734369e-02 1.059682e-01 < Total dipole moment: 1 -1.962136e-02 -2.160715e-02 3.903367e-03 2.944661e-02 -4.987254e-02 -5.491990e-02 9.921370e-03 7.484584e-02 < Total dipole moment: 2 -7.416205e-03 -3.603967e-02 -1.060212e-02 3.829181e-02 -1.885012e-02 -9.160371e-02 -2.694792e-02 9.732809e-02 < Total dipole moment: 3 -6.832809e-02 -3.945632e-02 -2.064738e-02 8.155884e-02 -1.736727e-01 -1.002880e-01 -5.248042e-02 2.073019e-01 < Total dipole moment: 4 4.241697e-02 -6.018396e-02 -3.955010e-02 8.357941e-02 1.078132e-01 -1.529724e-01 -1.005263e-01 2.124377e-01 < Total dipole moment: 5 -2.868062e-03 -5.845470e-02 -4.281843e-02 7.251618e-02 -7.289887e-03 -1.485771e-01 -1.088336e-01 1.843178e-01 < Total dipole moment: 6 4.738553e-03 -2.532518e-02 -1.310219e-02 2.890477e-02 1.204420e-02 -6.437019e-02 -3.330245e-02 7.346862e-02 < Total dipole moment: 7 -6.497349e-02 -5.241227e-02 -2.664711e-02 8.762801e-02 -1.651462e-01 -1.332187e-01 -6.773021e-02 2.227282e-01 < Total dipole moment: 8 2.791074e-02 -9.088612e-03 -4.555963e-03 2.970469e-02 7.094203e-02 -2.310095e-02 -1.158010e-02 7.550181e-02 < Total dipole moment: 9 -1.547371e-02 -3.278231e-02 6.238611e-03 3.678364e-02 -3.933025e-02 -8.332435e-02 1.585697e-02 9.349470e-02 < Total dipole moment: 10 -3.108293e-02 -3.284980e-02 -1.594778e-02 4.795403e-02 -7.900494e-02 -8.349587e-02 -4.053523e-02 1.218870e-01 < Total dipole moment: 11 -1.976909e-02 -1.387179e-02 2.835685e-03 2.431634e-02 -5.024803e-02 -3.525857e-02 7.207593e-03 6.180600e-02 < Total dipole moment: 12 -1.770566e-02 -2.060767e-02 7.406077e-03 2.816054e-02 -4.500330e-02 -5.237948e-02 1.882437e-02 7.157698e-02 < Total dipole moment: 13 2.141263e-02 -1.053038e-02 1.855758e-03 2.393394e-02 5.442549e-02 -2.676555e-02 4.716868e-03 6.083402e-02 < Total dipole moment: 14 2.364260e-02 -1.964524e-02 -8.884682e-03 3.199758e-02 6.009350e-02 -4.993323e-02 -2.258261e-02 8.132976e-02 < Total dipole moment: 15 2.885374e-02 -1.749114e-02 -4.343915e-03 3.401982e-02 7.333891e-02 -4.445804e-02 -1.104113e-02 8.646977e-02 < Total dipole moment: 16 1.391514e-03 -7.598302e-02 -5.739554e-02 9.523447e-02 3.536876e-03 -1.931296e-01 -1.458849e-01 2.420619e-01 < Total dipole moment: 17 -9.293305e-02 -5.485243e-02 1.629425e-02 1.091368e-01 -2.362123e-01 -1.394210e-01 4.141585e-02 2.773982e-01 < Total dipole moment: 18 6.373803e-03 -8.397044e-03 -3.003101e-02 3.182762e-02 1.620059e-02 -2.134316e-02 -7.633123e-02 8.089775e-02 < Total dipole moment: 19 3.450549e-02 -2.585557e-02 -8.549418e-03 4.395716e-02 8.770423e-02 -6.571831e-02 -2.173046e-02 1.117280e-01 < Total dipole moment: 20 -3.435152e-02 -3.001712e-02 -1.712301e-02 4.872630e-02 -8.731287e-02 -7.629592e-02 -4.352236e-02 1.238499e-01 < Total dipole moment: 21 -2.881567e-02 -4.028229e-02 -1.703142e-02 5.237438e-02 -7.324215e-02 -1.023874e-01 -4.328955e-02 1.331224e-01 < Total dipole moment: 22 -9.890021e-02 -5.765440e-02 -1.463735e-02 1.154103e-01 -2.513793e-01 -1.465429e-01 -3.720443e-02 2.933437e-01 < Total dipole moment: 23 -5.246897e-02 -2.937630e-02 -2.791436e-02 6.629608e-02 -1.333628e-01 -7.466711e-02 -7.095124e-02 1.685079e-01 < Total dipole moment: 24 -3.376657e-02 -8.240113e-02 -4.700226e-02 1.006943e-01 -8.582609e-02 -2.094428e-01 -1.194678e-01 2.559394e-01 < Total dipole moment: 25 -1.037274e-01 -5.074760e-02 2.068277e-02 1.173135e-01 -2.636487e-01 -1.289876e-01 5.257038e-02 2.981813e-01 < Total dipole moment: 26 -1.880115e-03 -5.881580e-02 -5.763313e-02 8.236754e-02 -4.778777e-03 -1.494949e-01 -1.464888e-01 2.093574e-01 < Total dipole moment: 27 -3.655824e-02 -1.679966e-02 -1.541376e-02 4.308500e-02 -9.292179e-02 -4.270049e-02 -3.917787e-02 1.095112e-01 < Total dipole moment: 28 -7.669342e-02 -3.157958e-02 9.249021e-03 8.345475e-02 -1.949353e-01 -8.026731e-02 2.350867e-02 2.121209e-01 < Total dipole moment: 29 -5.289646e-03 6.611514e-03 -2.609660e-02 2.743584e-02 -1.344494e-02 1.680480e-02 -6.633096e-02 6.973496e-02 < Total dipole moment: 30 -7.135467e-02 -5.249831e-02 -9.048375e-03 8.904737e-02 -1.813655e-01 -1.334374e-01 -2.299868e-02 2.263359e-01 < Total dipole moment: 31 -1.562247e-02 -2.687040e-02 -7.038711e-03 3.186884e-02 -3.970835e-02 -6.829775e-02 -1.789062e-02 8.100254e-02 < Total dipole moment: 32 -2.335910e-02 -2.739228e-02 -2.181231e-02 4.209230e-02 -5.937293e-02 -6.962425e-02 -5.544137e-02 1.069880e-01 < Total dipole moment: 33 -8.715653e-03 -1.578377e-02 -7.498319e-03 1.952728e-02 -2.215298e-02 -4.011834e-02 -1.905883e-02 4.963341e-02 < Total dipole moment: 34 -2.961897e-02 -2.217110e-02 -8.559539e-03 3.797508e-02 -7.528394e-02 -5.635333e-02 -2.175618e-02 9.652306e-02 < Total dipole moment: 35 -2.120058e-02 -1.305521e-02 -1.387522e-02 2.850307e-02 -5.388651e-02 -3.318304e-02 -3.526730e-02 7.244759e-02 < Total dipole moment: 36 -3.986665e-02 -5.026230e-02 -2.312031e-02 6.819235e-02 -1.013309e-01 -1.277540e-01 -5.876598e-02 1.733277e-01 < Total dipole moment: 37 3.102133e-02 -8.312828e-02 -6.254097e-02 1.085542e-01 7.884838e-02 -2.112911e-01 -1.589633e-01 2.759172e-01 < Total dipole moment: 38 -6.980718e-02 -5.164395e-02 2.317503e-02 8.987336e-02 -1.774322e-01 -1.312659e-01 5.890506e-02 2.284353e-01 < Total dipole moment: 39 4.000201e-02 -1.408219e-03 -2.604313e-02 4.775342e-02 1.016750e-01 -3.579336e-03 -6.619506e-02 1.213771e-01 < Total dipole moment: 40 3.934684e-03 -4.049262e-02 -1.358550e-02 4.289172e-02 1.000097e-02 -1.029220e-01 -3.453091e-02 1.090199e-01 < Total dipole moment: 41 6.907636e-02 -2.018519e-02 -3.052186e-03 7.202986e-02 1.755746e-01 -5.130564e-02 -7.757885e-03 1.830817e-01 < Total dipole moment: 42 -4.473344e-03 -2.314676e-02 -1.090578e-02 2.597536e-02 -1.137011e-02 -5.883320e-02 -2.771974e-02 6.602279e-02 < Total dipole moment: 43 -8.594439e-02 -7.423677e-02 -3.349564e-02 1.184039e-01 -2.184489e-01 -1.886911e-01 -8.513744e-02 3.009529e-01 < Total dipole moment: 44 -2.017452e-02 -1.100619e-01 -7.567635e-02 1.350834e-01 -5.127852e-02 -2.797494e-01 -1.923501e-01 3.433479e-01 < Total dipole moment: 45 -1.242431e-01 -7.820964e-02 1.160481e-02 1.472677e-01 -3.157945e-01 -1.987891e-01 2.949650e-02 3.743171e-01 < Total dipole moment: 46 -1.216395e-02 -2.702618e-02 -3.883816e-02 4.885467e-02 -3.091768e-02 -6.869371e-02 -9.871679e-02 1.241762e-01 < Total dipole moment: 47 -5.596482e-02 -6.897299e-02 -2.694907e-02 9.282019e-02 -1.422484e-01 -1.753119e-01 -6.849773e-02 2.359254e-01 < Total dipole moment: 48 1.819280e-02 -4.589107e-02 -1.531905e-02 5.168792e-02 4.624149e-02 -1.166435e-01 -3.893715e-02 1.313776e-01 < Total dipole moment: 49 -5.758261e-02 -4.933704e-02 -2.271873e-02 7.915833e-02 -1.463604e-01 -1.254023e-01 -5.774527e-02 2.012005e-01 > Total dipole moment: 0 6.750989e+00 -1.680666e-01 -1.799740e-02 6.753104e+00 1.715931e+01 -4.271829e-01 -4.574484e-02 1.716468e+01 > Total dipole moment: 1 6.750991e+00 -1.680667e-01 -1.799739e-02 6.753106e+00 1.715931e+01 -4.271829e-01 -4.574482e-02 1.716469e+01 > Total dipole moment: 2 6.751949e+00 -1.680784e-01 -1.799360e-02 6.754065e+00 1.716175e+01 -4.272127e-01 -4.573519e-02 1.716712e+01 > Total dipole moment: 3 6.752019e+00 -1.680938e-01 -1.800299e-02 6.754135e+00 1.716192e+01 -4.272520e-01 -4.575904e-02 1.716730e+01 > Total dipole moment: 4 7.826852e+00 -1.811641e-01 -1.371590e-02 7.828960e+00 1.989388e+01 -4.604733e-01 -3.486234e-02 1.989924e+01 > Total dipole moment: 5 7.888133e+00 -2.001286e-01 -2.469194e-02 7.890710e+00 2.004964e+01 -5.086763e-01 -6.276067e-02 2.005619e+01 > Total dipole moment: 6 7.882566e+00 -2.008516e-01 -2.073861e-02 7.885152e+00 2.003549e+01 -5.105140e-01 -5.271231e-02 2.004206e+01 > Total dipole moment: 7 6.751459e+00 -1.680939e-01 -1.799777e-02 6.753576e+00 1.716050e+01 -4.272521e-01 -4.574577e-02 1.716588e+01 > Total dipole moment: 8 6.757540e+00 -1.684728e-01 -1.799429e-02 6.759664e+00 1.717596e+01 -4.282153e-01 -4.573693e-02 1.718135e+01 > Total dipole moment: 9 6.747174e+00 -1.709227e-01 -1.820262e-02 6.749363e+00 1.714961e+01 -4.344423e-01 -4.626646e-02 1.715517e+01 > Total dipole moment: 10 6.753741e+00 -1.681584e-01 -1.801799e-02 6.755858e+00 1.716630e+01 -4.274161e-01 -4.579718e-02 1.717168e+01 > Total dipole moment: 11 6.754054e+00 -1.681676e-01 -1.800290e-02 6.756171e+00 1.716710e+01 -4.274394e-01 -4.575881e-02 1.717248e+01 > Total dipole moment: 12 6.717639e+00 -1.758612e-01 -1.955344e-02 6.719969e+00 1.707454e+01 -4.469946e-01 -4.969990e-02 1.708046e+01 > Total dipole moment: 13 6.635360e+00 -5.291973e-01 -3.938793e-02 6.656546e+00 1.686541e+01 -1.345086e+00 -1.001142e-01 1.691926e+01 > Total dipole moment: 14 6.750215e+00 -1.705012e-01 -1.815064e-02 6.752392e+00 1.715734e+01 -4.333708e-01 -4.613432e-02 1.716287e+01 > Total dipole moment: 15 6.749272e+00 -1.765583e-01 -1.860467e-02 6.751606e+00 1.715494e+01 -4.487665e-01 -4.728836e-02 1.716087e+01 > Total dipole moment: 16 6.753502e+00 -1.705654e-01 -1.798503e-02 6.755679e+00 1.716569e+01 -4.335340e-01 -4.571339e-02 1.717123e+01 > Total dipole moment: 17 6.754142e+00 -1.720569e-01 -1.797789e-02 6.756357e+00 1.716732e+01 -4.373251e-01 -4.569526e-02 1.717295e+01 > Total dipole moment: 18 6.752378e+00 -1.683194e-01 -1.799936e-02 6.754500e+00 1.716284e+01 -4.278254e-01 -4.574982e-02 1.716823e+01 > Total dipole moment: 19 6.754501e+00 -1.734106e-01 -1.796840e-02 6.756751e+00 1.716823e+01 -4.407658e-01 -4.567113e-02 1.717395e+01 > Total dipole moment: 20 6.579564e+00 7.069440e-02 -2.369299e-02 6.579986e+00 1.672359e+01 1.796873e-01 -6.022158e-02 1.672466e+01 > Total dipole moment: 21 6.876978e+00 -5.675404e-01 -1.655606e-02 6.900377e+00 1.747954e+01 -1.442544e+00 -4.208132e-02 1.753901e+01 > Total dipole moment: 22 6.611075e+00 -1.452519e-01 -2.377030e-02 6.612713e+00 1.680368e+01 -3.691937e-01 -6.041808e-02 1.680784e+01 > Total dipole moment: 23 6.560977e+00 -6.339077e-01 -1.838452e-02 6.591555e+00 1.667634e+01 -1.611233e+00 -4.672879e-02 1.675407e+01 > Total dipole moment: 24 6.721844e+00 -2.264857e-01 -1.834340e-02 6.725683e+00 1.708523e+01 -5.756694e-01 -4.662428e-02 1.709499e+01 > Total dipole moment: 25 6.445553e+00 7.573106e-01 -1.177699e-02 6.489901e+00 1.638296e+01 1.924892e+00 -2.993413e-02 1.649569e+01 > Total dipole moment: 26 6.317349e+00 -1.778951e-01 -3.302862e-02 6.319940e+00 1.605710e+01 -4.521644e-01 -8.395040e-02 1.606369e+01 > Total dipole moment: 27 6.655811e+00 -2.033292e-01 -2.048092e-02 6.658947e+00 1.691739e+01 -5.168113e-01 -5.205733e-02 1.692536e+01 > Total dipole moment: 28 6.698353e+00 -1.899648e-01 -1.898693e-02 6.701074e+00 1.702552e+01 -4.828423e-01 -4.825997e-02 1.703243e+01 > Total dipole moment: 29 5.723016e+00 -5.266817e-01 -4.119909e-02 5.747347e+00 1.454646e+01 -1.338692e+00 -1.047177e-01 1.460830e+01 > Total dipole moment: 30 6.741493e+00 -1.716155e-01 -1.822921e-02 6.743702e+00 1.713517e+01 -4.362032e-01 -4.633405e-02 1.714078e+01 > Total dipole moment: 31 6.742619e+00 -1.711601e-01 -1.820638e-02 6.744816e+00 1.713803e+01 -4.350456e-01 -4.627602e-02 1.714362e+01 > Total dipole moment: 32 6.055446e+00 -6.549959e-01 -1.670526e-02 6.090790e+00 1.539141e+01 -1.664834e+00 -4.246053e-02 1.548125e+01 > Total dipole moment: 33 5.920995e+00 7.360408e-01 -1.055857e-02 5.966578e+00 1.504967e+01 1.870830e+00 -2.683722e-02 1.516553e+01 > Total dipole moment: 34 5.370665e+00 -5.839674e-01 -4.328471e-02 5.402493e+00 1.365087e+01 -1.484297e+00 -1.100188e-01 1.373177e+01 > Total dipole moment: 35 5.377776e+00 -5.841459e-01 -4.285998e-02 5.409579e+00 1.366895e+01 -1.484751e+00 -1.089392e-01 1.374978e+01 > Total dipole moment: 36 5.774340e+00 -6.747090e-01 -1.515650e-02 5.813645e+00 1.467691e+01 -1.714939e+00 -3.852399e-02 1.477681e+01 > Total dipole moment: 37 5.781521e+00 -6.767374e-01 -1.407709e-02 5.821010e+00 1.469516e+01 -1.720095e+00 -3.578040e-02 1.479553e+01 > Total dipole moment: 38 5.642239e+00 8.110005e-01 -8.079598e-03 5.700233e+00 1.434115e+01 2.061358e+00 -2.053629e-02 1.448855e+01 > Total dipole moment: 39 5.650682e+00 8.113381e-01 -7.678570e-03 5.708637e+00 1.436260e+01 2.062216e+00 -1.951698e-02 1.450991e+01 > Total dipole moment: 40 6.088385e+00 -5.539650e-01 -4.106823e-02 6.113673e+00 1.547513e+01 -1.408039e+00 -1.043851e-01 1.553941e+01 > Total dipole moment: 41 6.415945e+00 -6.682932e-01 -1.513822e-02 6.450674e+00 1.630771e+01 -1.698632e+00 -3.847753e-02 1.639598e+01 > Total dipole moment: 42 6.295058e+00 7.309939e-01 -9.197874e-03 6.337365e+00 1.600044e+01 1.858002e+00 -2.337867e-02 1.610798e+01 > Total dipole moment: 43 7.403763e+00 -1.742354e-01 -1.092370e-02 7.405821e+00 1.881849e+01 -4.428623e-01 -2.776527e-02 1.882372e+01 > Total dipole moment: 44 7.468282e+00 -1.856453e-01 -2.166098e-02 7.470621e+00 1.898248e+01 -4.718634e-01 -5.505673e-02 1.898843e+01 > Total dipole moment: 45 7.467921e+00 -1.866562e-01 -1.633380e-02 7.470271e+00 1.898157e+01 -4.744329e-01 -4.151639e-02 1.898754e+01 > Total dipole moment: 46 5.354537e+00 -3.322223e-01 -6.128147e-02 5.365183e+00 1.360988e+01 -8.444251e-01 -1.557620e-01 1.363694e+01 > Total dipole moment: 47 5.720555e+00 -5.924861e-01 -4.340599e-02 5.751319e+00 1.454020e+01 -1.505950e+00 -1.103271e-01 1.461840e+01 > Total dipole moment: 48 6.124520e+00 -6.868730e-01 -1.498521e-02 6.162934e+00 1.556698e+01 -1.745857e+00 -3.808862e-02 1.566462e+01 > Total dipole moment: 49 5.995199e+00 8.004157e-01 -8.292221e-03 6.048400e+00 1.523828e+01 2.034454e+00 -2.107673e-02 1.537350e+01 < Electronic dipole moment: 0 8.046605e-03 -2.241064e-02 -5.543179e-04 2.381789e-02 2.045244e-02 -5.696219e-02 -1.408936e-03 6.053906e-02 < Electronic dipole moment: 1 8.054566e-03 -1.029867e-02 1.804118e-02 2.228055e-02 2.047267e-02 -2.617662e-02 4.585612e-02 5.663153e-02 < Electronic dipole moment: 2 2.025972e-02 -2.473119e-02 3.535692e-03 3.216504e-02 5.149509e-02 -6.286044e-02 8.986835e-03 8.175538e-02 < Electronic dipole moment: 3 -4.065216e-02 -2.814785e-02 -6.509565e-03 4.987258e-02 -1.033275e-01 -7.154471e-02 -1.654567e-02 1.267635e-01 < Electronic dipole moment: 4 7.009290e-02 -4.887549e-02 -2.541228e-02 8.914938e-02 1.781584e-01 -1.242291e-01 -6.459159e-02 2.265952e-01 < Electronic dipole moment: 5 2.480787e-02 -4.714623e-02 -2.868062e-02 6.050434e-02 6.305532e-02 -1.198338e-01 -7.289887e-02 1.537867e-01 < Electronic dipole moment: 6 3.241448e-02 -1.401670e-02 1.035626e-03 3.533043e-02 8.238941e-02 -3.562692e-02 2.632299e-03 8.980101e-02 < Electronic dipole moment: 7 -3.729756e-02 -4.110380e-02 -1.250929e-02 5.689563e-02 -9.480096e-02 -1.044754e-01 -3.179546e-02 1.446143e-01 < Electronic dipole moment: 8 5.558666e-02 2.219860e-03 9.581854e-03 5.645013e-02 1.412872e-01 5.642322e-03 2.435465e-02 1.434819e-01 < Electronic dipole moment: 9 1.220222e-02 -2.147384e-02 2.037643e-02 3.201904e-02 3.101496e-02 -5.458107e-02 5.179172e-02 8.138430e-02 < Electronic dipole moment: 10 -3.406998e-03 -2.154133e-02 -1.809968e-03 2.188407e-02 -8.659726e-03 -5.475260e-02 -4.600480e-03 5.562376e-02 < Electronic dipole moment: 11 7.906837e-03 -2.563316e-03 1.697350e-02 1.889943e-02 2.009718e-02 -6.515300e-03 4.314234e-02 4.803756e-02 < Electronic dipole moment: 12 9.970272e-03 -9.299197e-03 2.154389e-02 2.549550e-02 2.534191e-02 -2.363620e-02 5.475913e-02 6.480312e-02 < Electronic dipole moment: 13 4.908856e-02 7.780967e-04 1.599357e-02 5.163416e-02 1.247707e-01 1.977725e-03 4.065162e-02 1.312410e-01 < Electronic dipole moment: 14 5.131853e-02 -8.336769e-03 5.253134e-03 5.225599e-02 1.304387e-01 -2.118996e-02 1.335214e-02 1.328215e-01 < Electronic dipole moment: 15 5.652967e-02 -6.182664e-03 9.793901e-03 5.770398e-02 1.436841e-01 -1.571477e-02 2.489362e-02 1.466689e-01 < Electronic dipole moment: 16 2.906744e-02 -6.467455e-02 -4.325772e-02 8.305988e-02 7.388209e-02 -1.643863e-01 -1.099502e-01 2.111172e-01 < Electronic dipole moment: 17 -6.525712e-02 -4.354395e-02 3.043206e-02 8.414676e-02 -1.658671e-01 -1.106777e-01 7.735060e-02 2.138798e-01 < Electronic dipole moment: 18 3.404973e-02 2.911428e-03 -1.589319e-02 3.768891e-02 8.654580e-02 7.400114e-03 -4.039647e-02 9.579568e-02 < Electronic dipole moment: 19 6.218142e-02 -1.454710e-02 5.588399e-03 6.410443e-02 1.580494e-01 -3.697504e-02 1.420430e-02 1.629372e-01 < Electronic dipole moment: 20 -6.675591e-03 -1.870865e-02 -2.985195e-03 2.008702e-02 -1.696766e-02 -4.755265e-02 -7.587611e-03 5.105612e-02 < Electronic dipole moment: 21 -1.139742e-03 -2.897382e-02 -2.893600e-03 2.914025e-02 -2.896936e-03 -7.364412e-02 -7.354799e-03 7.406715e-02 < Electronic dipole moment: 22 -7.122428e-02 -4.634592e-02 -4.995290e-04 8.497701e-02 -1.810341e-01 -1.177996e-01 -1.269676e-03 2.159901e-01 < Electronic dipole moment: 23 -2.479304e-02 -1.806782e-02 -1.377654e-02 3.362936e-02 -6.301763e-02 -4.592384e-02 -3.501648e-02 8.547733e-02 < Electronic dipole moment: 24 -6.090645e-03 -7.109266e-02 -3.286444e-02 7.855784e-02 -1.548088e-02 -1.806996e-01 -8.353309e-02 1.996741e-01 < Electronic dipole moment: 25 -7.605145e-02 -3.943913e-02 3.482059e-02 9.247562e-02 -1.933035e-01 -1.002443e-01 8.850513e-02 2.350496e-01 < Electronic dipole moment: 26 2.579581e-02 -4.750733e-02 -4.349532e-02 6.938453e-02 6.556643e-02 -1.207516e-01 -1.105541e-01 1.763579e-01 < Electronic dipole moment: 27 -8.882307e-03 -5.491190e-03 -1.275939e-03 1.052029e-02 -2.257658e-02 -1.395722e-02 -3.243115e-03 2.673992e-02 < Electronic dipole moment: 28 -4.901749e-02 -2.027111e-02 2.338684e-02 5.797048e-02 -1.245901e-01 -5.152403e-02 5.944342e-02 1.473463e-01 < Electronic dipole moment: 29 2.238628e-02 1.791999e-02 -1.195879e-02 3.106902e-02 5.690027e-02 4.554807e-02 -3.039621e-02 7.896959e-02 < Electronic dipole moment: 30 -4.367874e-02 -4.118984e-02 5.089442e-03 6.025228e-02 -1.110203e-01 -1.046942e-01 1.293607e-02 1.531461e-01 < Electronic dipole moment: 31 1.205346e-02 -1.556193e-02 7.099106e-03 2.092503e-02 3.063686e-02 -3.955448e-02 1.804413e-02 5.318613e-02 < Electronic dipole moment: 32 4.316825e-03 -1.608381e-02 -7.674491e-03 1.833635e-02 1.097228e-02 -4.088097e-02 -1.950661e-02 4.660636e-02 < Electronic dipole moment: 33 1.896028e-02 -4.475295e-03 6.639497e-03 2.058162e-02 4.819223e-02 -1.137507e-02 1.687592e-02 5.231328e-02 < Electronic dipole moment: 34 -1.943045e-03 -1.086263e-02 5.578277e-03 1.236484e-02 -4.938729e-03 -2.761005e-02 1.417857e-02 3.142830e-02 < Electronic dipole moment: 35 6.475349e-03 -1.746738e-03 2.625943e-04 6.711944e-03 1.645870e-02 -4.439767e-03 6.674483e-04 1.706006e-02 < Electronic dipole moment: 36 -1.219072e-02 -3.895382e-02 -8.982495e-03 4.179353e-02 -3.098573e-02 -9.901076e-02 -2.283123e-02 1.062286e-01 < Electronic dipole moment: 37 5.869726e-02 -7.181981e-02 -4.840316e-02 1.046247e-01 1.491936e-01 -1.825478e-01 -1.230286e-01 2.659294e-01 < Electronic dipole moment: 38 -4.213125e-02 -4.033548e-02 3.731285e-02 6.924046e-02 -1.070870e-01 -1.025226e-01 9.483981e-02 1.759917e-01 < Electronic dipole moment: 39 6.767794e-02 9.900253e-03 -1.190532e-02 6.942662e-02 1.720202e-01 2.516394e-02 -3.026031e-02 1.764649e-01 < Electronic dipole moment: 40 3.161061e-02 -2.918415e-02 5.523139e-04 4.302616e-02 8.034618e-02 -7.417871e-02 1.403842e-03 1.093616e-01 < Electronic dipole moment: 41 9.675229e-02 -8.876714e-03 1.108563e-02 9.778902e-02 2.459198e-01 -2.256236e-02 2.817687e-02 2.485550e-01 < Electronic dipole moment: 42 2.320259e-02 -1.183828e-02 3.232034e-03 2.624788e-02 5.897510e-02 -3.008992e-02 8.215013e-03 6.671546e-02 < Electronic dipole moment: 43 -5.826846e-02 -6.292829e-02 -1.935782e-02 8.791990e-02 -1.481037e-01 -1.599478e-01 -4.920269e-02 2.234701e-01 < Electronic dipole moment: 44 7.501412e-03 -9.875338e-02 -6.153854e-02 1.165997e-01 1.906669e-02 -2.510061e-01 -1.564154e-01 2.963670e-01 < Electronic dipole moment: 45 -9.656715e-02 -6.690117e-02 2.574263e-02 1.202650e-01 -2.454493e-01 -1.700458e-01 6.543125e-02 3.056831e-01 < Electronic dipole moment: 46 1.551198e-02 -1.571771e-02 -2.470035e-02 3.313269e-02 3.942753e-02 -3.995043e-02 -6.278204e-02 8.421491e-02 < Electronic dipole moment: 47 -2.828889e-02 -5.766452e-02 -1.281126e-02 6.549493e-02 -7.190321e-02 -1.465686e-01 -3.256297e-02 1.664715e-01 < Electronic dipole moment: 48 4.586873e-02 -3.458259e-02 -1.181235e-03 5.745686e-02 1.165867e-01 -8.790021e-02 -3.002399e-03 1.460408e-01 < Electronic dipole moment: 49 -2.990668e-02 -3.802857e-02 -8.580915e-03 4.913465e-02 -7.601522e-02 -9.665901e-02 -2.181051e-02 1.248878e-01 > Electronic dipole moment: 0 6.779437e+00 -1.566638e-01 -3.857966e-03 6.781248e+00 1.723161e+01 -3.981997e-01 -9.805973e-03 1.723622e+01 > Electronic dipole moment: 1 6.779439e+00 -1.566638e-01 -3.857958e-03 6.781250e+00 1.723162e+01 -3.981998e-01 -9.805953e-03 1.723622e+01 > Electronic dipole moment: 2 6.780397e+00 -1.566755e-01 -3.854171e-03 6.782208e+00 1.723405e+01 -3.982295e-01 -9.796327e-03 1.723866e+01 > Electronic dipole moment: 3 6.780467e+00 -1.566910e-01 -3.863555e-03 6.782278e+00 1.723423e+01 -3.982689e-01 -9.820180e-03 1.723884e+01 > Electronic dipole moment: 4 7.855300e+00 -1.697613e-01 4.235382e-04 7.857134e+00 1.996618e+01 -4.314902e-01 1.076527e-03 1.997085e+01 > Electronic dipole moment: 5 7.916581e+00 -1.887258e-01 -1.055251e-02 7.918837e+00 2.012195e+01 -4.796931e-01 -2.682181e-02 2.012768e+01 > Electronic dipole moment: 6 7.911015e+00 -1.894488e-01 -6.599178e-03 7.913285e+00 2.010780e+01 -4.815309e-01 -1.677344e-02 2.011357e+01 > Electronic dipole moment: 7 6.779907e+00 -1.566910e-01 -3.858333e-03 6.781719e+00 1.723281e+01 -3.982690e-01 -9.806906e-03 1.723741e+01 > Electronic dipole moment: 8 6.785988e+00 -1.570700e-01 -3.854856e-03 6.787807e+00 1.724826e+01 -3.992321e-01 -9.798069e-03 1.725289e+01 > Electronic dipole moment: 9 6.775622e+00 -1.595199e-01 -4.063188e-03 6.777501e+00 1.722192e+01 -4.054591e-01 -1.032760e-02 1.722669e+01 > Electronic dipole moment: 10 6.782189e+00 -1.567555e-01 -3.878558e-03 6.784001e+00 1.723861e+01 -3.984329e-01 -9.858313e-03 1.724321e+01 > Electronic dipole moment: 11 6.782502e+00 -1.567647e-01 -3.863461e-03 6.784315e+00 1.723940e+01 -3.984563e-01 -9.819941e-03 1.724401e+01 > Electronic dipole moment: 12 6.746087e+00 -1.644583e-01 -5.414007e-03 6.748093e+00 1.714685e+01 -4.180114e-01 -1.376104e-02 1.715195e+01 > Electronic dipole moment: 13 6.663808e+00 -5.177945e-01 -2.524850e-02 6.683943e+00 1.693771e+01 -1.316103e+00 -6.417530e-02 1.698889e+01 > Electronic dipole moment: 14 6.778663e+00 -1.590983e-01 -4.011202e-03 6.780531e+00 1.722965e+01 -4.043877e-01 -1.019546e-02 1.723439e+01 > Electronic dipole moment: 15 6.777720e+00 -1.651554e-01 -4.465235e-03 6.779733e+00 1.722725e+01 -4.197833e-01 -1.134950e-02 1.723237e+01 > Electronic dipole moment: 16 6.781950e+00 -1.591625e-01 -3.845593e-03 6.783818e+00 1.723800e+01 -4.045508e-01 -9.774523e-03 1.724275e+01 > Electronic dipole moment: 17 6.782590e+00 -1.606540e-01 -3.838460e-03 6.784493e+00 1.723963e+01 -4.083419e-01 -9.756393e-03 1.724447e+01 > Electronic dipole moment: 18 6.780826e+00 -1.569166e-01 -3.859925e-03 6.782643e+00 1.723514e+01 -3.988422e-01 -9.810952e-03 1.723976e+01 > Electronic dipole moment: 19 6.782949e+00 -1.620077e-01 -3.828968e-03 6.784885e+00 1.724054e+01 -4.117826e-01 -9.732268e-03 1.724546e+01 > Electronic dipole moment: 20 6.608012e+00 8.209725e-02 -9.553552e-03 6.608529e+00 1.679589e+01 2.086704e-01 -2.428271e-02 1.679721e+01 > Electronic dipole moment: 21 6.905426e+00 -5.561375e-01 -2.416626e-03 6.927785e+00 1.755185e+01 -1.413561e+00 -6.142452e-03 1.760868e+01 > Electronic dipole moment: 22 6.639523e+00 -1.338491e-01 -9.630863e-03 6.640879e+00 1.687599e+01 -3.402105e-01 -2.447922e-02 1.687943e+01 > Electronic dipole moment: 23 6.589425e+00 -6.225049e-01 -4.245081e-03 6.618765e+00 1.674865e+01 -1.582250e+00 -1.078992e-02 1.682323e+01 > Electronic dipole moment: 24 6.750292e+00 -2.150829e-01 -4.203964e-03 6.753719e+00 1.715753e+01 -5.466862e-01 -1.068541e-02 1.716624e+01 > Electronic dipole moment: 25 6.474001e+00 7.687135e-01 2.362445e-03 6.519480e+00 1.645527e+01 1.953875e+00 6.004738e-03 1.657087e+01 > Electronic dipole moment: 26 6.345797e+00 -1.664923e-01 -1.888919e-02 6.348009e+00 1.612941e+01 -4.231812e-01 -4.801153e-02 1.613503e+01 > Electronic dipole moment: 27 6.684259e+00 -1.919263e-01 -6.341490e-03 6.687017e+00 1.698970e+01 -4.878281e-01 -1.611846e-02 1.699670e+01 > Electronic dipole moment: 28 6.726801e+00 -1.785619e-01 -4.847494e-03 6.729173e+00 1.709783e+01 -4.538592e-01 -1.232110e-02 1.710385e+01 > Electronic dipole moment: 29 5.751464e+00 -5.152788e-01 -2.705966e-02 5.774563e+00 1.461877e+01 -1.309708e+00 -6.877881e-02 1.467748e+01 > Electronic dipole moment: 30 6.769941e+00 -1.602127e-01 -4.089778e-03 6.771838e+00 1.720748e+01 -4.072201e-01 -1.039518e-02 1.721230e+01 > Electronic dipole moment: 31 6.771067e+00 -1.597572e-01 -4.066947e-03 6.772953e+00 1.721034e+01 -4.060625e-01 -1.033715e-02 1.721513e+01 > Electronic dipole moment: 32 6.083894e+00 -6.435930e-01 -2.565821e-03 6.117842e+00 1.546372e+01 -1.635851e+00 -6.521668e-03 1.555001e+01 > Electronic dipole moment: 33 5.949443e+00 7.474437e-01 3.580863e-03 5.996212e+00 1.512198e+01 1.899813e+00 9.101648e-03 1.524085e+01 > Electronic dipole moment: 34 5.399113e+00 -5.725645e-01 -2.914528e-02 5.429466e+00 1.372318e+01 -1.455314e+00 -7.407992e-02 1.380033e+01 > Electronic dipole moment: 35 5.406224e+00 -5.727430e-01 -2.872055e-02 5.436554e+00 1.374125e+01 -1.455768e+00 -7.300037e-02 1.381834e+01 > Electronic dipole moment: 36 5.802788e+00 -6.633061e-01 -1.017067e-03 5.840576e+00 1.474922e+01 -1.685956e+00 -2.585126e-03 1.484527e+01 > Electronic dipole moment: 37 5.809969e+00 -6.653345e-01 6.234390e-05 5.847940e+00 1.476747e+01 -1.691112e+00 1.584624e-04 1.486398e+01 > Electronic dipole moment: 38 5.670687e+00 8.224033e-01 6.059836e-03 5.730016e+00 1.441345e+01 2.090341e+00 1.540257e-02 1.456425e+01 > Electronic dipole moment: 39 5.679130e+00 8.227410e-01 6.460864e-03 5.738420e+00 1.443491e+01 2.091199e+00 1.642188e-02 1.458561e+01 > Electronic dipole moment: 40 6.116833e+00 -5.425621e-01 -2.692880e-02 6.140907e+00 1.554744e+01 -1.379056e+00 -6.844619e-02 1.560863e+01 > Electronic dipole moment: 41 6.444393e+00 -6.568903e-01 -9.987871e-04 6.477786e+00 1.638002e+01 -1.669649e+00 -2.538664e-03 1.646489e+01 > Electronic dipole moment: 42 6.323506e+00 7.423968e-01 4.941560e-03 6.366938e+00 1.607275e+01 1.886985e+00 1.256020e-02 1.618315e+01 > Electronic dipole moment: 43 7.432211e+00 -1.628326e-01 3.215739e-03 7.433995e+00 1.889080e+01 -4.138791e-01 8.173594e-03 1.889533e+01 > Electronic dipole moment: 44 7.496730e+00 -1.742424e-01 -7.521547e-03 7.498759e+00 1.905479e+01 -4.428802e-01 -1.911787e-02 1.905995e+01 > Electronic dipole moment: 45 7.496369e+00 -1.752534e-01 -2.194368e-03 7.498418e+00 1.905387e+01 -4.454497e-01 -5.577529e-03 1.905908e+01 > Electronic dipole moment: 46 5.382985e+00 -3.208195e-01 -4.714203e-02 5.392742e+00 1.368219e+01 -8.154419e-01 -1.198231e-01 1.370699e+01 > Electronic dipole moment: 47 5.749003e+00 -5.810832e-01 -2.926656e-02 5.778369e+00 1.461251e+01 -1.476967e+00 -7.438819e-02 1.468715e+01 > Electronic dipole moment: 48 6.152968e+00 -6.754702e-01 -8.457784e-04 6.189933e+00 1.563929e+01 -1.716874e+00 -2.149755e-03 1.573324e+01 > Electronic dipole moment: 49 6.023647e+00 8.118185e-01 5.847213e-03 6.078109e+00 1.531059e+01 2.063437e+00 1.486214e-02 1.544902e+01 < Transition dipole moment: 0 -> 1 -1.338347e-01 -2.098789e-01 -7.220114e-02 2.591792e-01 -3.401740e-01 -5.334590e-01 -1.835170e-01 6.587680e-01 < Transition dipole moment: 0 -> 2 -3.073314e-02 -4.931483e-02 -1.306584e+00 1.307875e+00 -7.811587e-02 -1.253458e-01 -3.321006e+00 3.324288e+00 < Transition dipole moment: 0 -> 3 1.623619e-01 1.296230e+00 -6.159594e-02 1.307810e+00 4.126828e-01 3.294688e+00 -1.565613e-01 3.324123e+00 < Transition dipole moment: 0 -> 4 -4.552857e-03 -4.976707e-02 -8.569592e-02 9.920323e-02 -1.157221e-02 -1.264953e-01 -2.178173e-01 2.521495e-01 < Transition dipole moment: 0 -> 5 -1.587963e-02 1.016558e-02 1.051607e-02 2.158910e-02 -4.036200e-02 2.583834e-02 2.672918e-02 5.487404e-02 < Transition dipole moment: 0 -> 6 1.811260e-02 5.284539e-03 7.165734e-03 2.018268e-02 4.603765e-02 1.343196e-02 1.821348e-02 5.129926e-02 < Transition dipole moment: 0 -> 7 1.637800e+00 -2.182621e-01 -4.613970e-02 1.652923e+00 4.162873e+00 -5.547670e-01 -1.172754e-01 4.201313e+00 < Transition dipole moment: 0 -> 8 1.832303e-02 -2.551060e-02 5.827571e-01 5.836029e-01 4.657252e-02 -6.484149e-02 1.481221e+00 1.483371e+00 < Transition dipole moment: 0 -> 9 2.930166e-02 1.106518e-01 6.344272e-01 6.446706e-01 7.447741e-02 2.812488e-01 1.612553e+00 1.638590e+00 < Transition dipole moment: 0 -> 10 -9.864499e-02 -7.837108e-01 5.956537e-02 7.921373e-01 -2.507306e-01 -1.991995e+00 1.514001e-01 2.013413e+00 < Transition dipole moment: 0 -> 11 2.078200e-02 3.471850e-01 -4.735323e-02 3.510152e-01 5.282259e-02 8.824564e-01 -1.203599e-01 8.921917e-01 < Transition dipole moment: 0 -> 12 9.129614e-03 4.693901e-02 3.982432e-01 4.011038e-01 2.320517e-02 1.193071e-01 1.012233e+00 1.019504e+00 < Transition dipole moment: 0 -> 13 7.479998e-04 7.855073e-03 -6.044583e-02 6.095868e-02 1.901226e-03 1.996561e-02 -1.536380e-01 1.549415e-01 < Transition dipole moment: 0 -> 14 -5.876432e-03 2.031036e-02 -8.193942e-03 2.267563e-02 -1.493640e-02 5.162380e-02 -2.082693e-02 5.763570e-02 < Transition dipole moment: 0 -> 15 -2.891160e-03 -1.957841e-04 9.722610e-03 1.014526e-02 -7.348596e-03 -4.976337e-04 2.471242e-02 2.578668e-02 < Transition dipole moment: 0 -> 16 7.782081e-03 -5.583972e-02 -9.815457e-02 1.131943e-01 1.978008e-02 -1.419304e-01 -2.494841e-01 2.877113e-01 < Transition dipole moment: 0 -> 17 1.565857e-02 -2.715807e-02 -6.098786e-01 6.106837e-01 3.980014e-02 -6.902894e-02 -1.550157e+00 1.552204e+00 < Transition dipole moment: 0 -> 18 3.680200e-02 -6.816573e-01 5.052875e-02 6.845175e-01 9.354136e-02 -1.732600e+00 1.284313e-01 1.739870e+00 < Transition dipole moment: 0 -> 19 -9.229427e-03 -4.019689e-02 -3.698447e-02 5.539696e-02 -2.345887e-02 -1.021703e-01 -9.400516e-02 1.408050e-01 < Transition dipole moment: 0 -> 20 -1.351148e-01 -1.735342e-02 -2.225394e-02 1.380304e-01 -3.434276e-01 -4.410801e-02 -5.656389e-02 3.508382e-01 < Transition dipole moment: 0 -> 21 3.682322e-01 9.561781e-02 1.499711e-02 3.807395e-01 9.359530e-01 2.430363e-01 3.811885e-02 9.677436e-01 < Transition dipole moment: 0 -> 22 -1.032735e-02 -6.826247e-03 -8.247403e-03 1.487520e-02 -2.624951e-02 -1.735059e-02 -2.096281e-02 3.780899e-02 < Transition dipole moment: 0 -> 23 -1.292868e-02 3.127832e-03 -2.502269e-03 1.353497e-02 -3.286143e-02 7.950158e-03 -6.360135e-03 3.440247e-02 < Transition dipole moment: 0 -> 24 -4.811233e-03 3.787342e-02 7.291404e-01 7.301392e-01 -1.222894e-02 9.626464e-02 1.853290e+00 1.855829e+00 < Transition dipole moment: 0 -> 25 -1.435663e-03 2.738736e-02 -7.449294e-02 7.938090e-02 -3.649091e-03 6.961174e-02 -1.893422e-01 2.017662e-01 < Transition dipole moment: 0 -> 26 -1.576621e-04 6.799925e-01 -9.086882e-03 6.800532e-01 -4.007372e-04 1.728369e+00 -2.309655e-02 1.728523e+00 < Transition dipole moment: 0 -> 27 -9.393121e-04 5.796693e-02 2.455121e-03 5.802650e-02 -2.387494e-03 1.473373e-01 6.240296e-03 1.474887e-01 < Transition dipole moment: 0 -> 28 -1.209030e-03 -2.439488e-02 3.030796e-02 3.892485e-02 -3.073050e-03 -6.200560e-02 7.703516e-02 9.893712e-02 < Transition dipole moment: 0 -> 29 3.584302e-03 -4.521033e-02 7.201124e-03 4.592034e-02 9.110388e-03 -1.149132e-01 1.830343e-02 1.167179e-01 < Transition dipole moment: 0 -> 30 1.442702e-03 -1.860049e-02 -2.998641e-02 3.531635e-02 3.666984e-03 -4.727774e-02 -7.621788e-02 8.976523e-02 < Transition dipole moment: 0 -> 31 5.079460e-02 -3.931092e-02 1.227462e-02 6.539194e-02 1.291070e-01 -9.991840e-02 3.119898e-02 1.662098e-01 < Transition dipole moment: 0 -> 32 2.581790e-02 -2.139069e-02 1.883992e-02 3.845866e-02 6.562258e-02 -5.436971e-02 4.788631e-02 9.775218e-02 < Transition dipole moment: 0 -> 33 -1.641801e-03 -3.441767e-02 8.584333e-02 9.250053e-02 -4.173044e-03 -8.748102e-02 2.181920e-01 2.351129e-01 < Transition dipole moment: 0 -> 34 4.457764e-03 1.486046e-01 -3.866905e-01 4.142858e-01 1.133051e-02 3.777153e-01 -9.828694e-01 1.053010e+00 < Transition dipole moment: 0 -> 35 -9.435079e-03 -4.003867e-01 -1.374980e-01 4.234433e-01 -2.398158e-02 -1.017682e+00 -3.494852e-01 1.076286e+00 < Transition dipole moment: 0 -> 36 -3.920621e-02 -8.594876e-04 -1.266661e-03 3.923608e-02 -9.965226e-02 -2.184600e-03 -3.219531e-03 9.972818e-02 < Transition dipole moment: 0 -> 37 1.133606e+00 -1.797044e-02 -3.846515e-04 1.133748e+00 2.881339e+00 -4.567631e-02 -9.776869e-04 2.881702e+00 < Transition dipole moment: 0 -> 38 -8.998163e-02 3.502894e-03 1.003237e-02 9.060691e-02 -2.287105e-01 8.903470e-03 2.549975e-02 2.302998e-01 < Transition dipole moment: 0 -> 39 -6.755294e-02 4.329666e-03 1.930413e-03 6.771907e-02 -1.717025e-01 1.100492e-02 4.906622e-03 1.721247e-01 < Transition dipole moment: 0 -> 40 -5.081669e-03 4.555580e-03 1.933546e-03 7.093325e-03 -1.291632e-02 1.157913e-02 4.914584e-03 1.802944e-02 < Transition dipole moment: 0 -> 41 1.998509e-02 -1.516060e-03 -7.304091e-02 7.574086e-02 5.079703e-02 -3.853441e-03 -1.856515e-01 1.925141e-01 < Transition dipole moment: 0 -> 42 6.249164e-02 -8.616036e-02 2.708278e-03 1.064713e-01 1.588379e-01 -2.189978e-01 6.883756e-03 2.706232e-01 < Transition dipole moment: 0 -> 43 1.151352e+00 -1.245042e-02 3.549307e-03 1.151425e+00 2.926446e+00 -3.164583e-02 9.021441e-03 2.926631e+00 < Transition dipole moment: 0 -> 44 1.804640e-02 3.495441e-04 -1.134172e-02 2.131735e-02 4.586938e-02 8.884527e-04 -2.882779e-02 5.418331e-02 < Transition dipole moment: 0 -> 45 -7.098802e-02 -3.194121e-02 -3.060447e-01 3.157893e-01 -1.804336e-01 -8.118648e-02 -7.778882e-01 8.026566e-01 < Transition dipole moment: 0 -> 46 -2.884010e-01 -2.794069e-01 3.252404e-02 4.028662e-01 -7.330423e-01 -7.101817e-01 8.266789e-02 1.023984e+00 < Transition dipole moment: 0 -> 47 -8.010407e-01 9.615277e-02 1.158996e-02 8.068741e-01 -2.036043e+00 2.443960e-01 2.945876e-02 2.050870e+00 < Transition dipole moment: 0 -> 48 -5.658856e-04 -6.384358e-03 -1.087246e-02 1.262104e-02 -1.438338e-03 -1.622742e-02 -2.763504e-02 3.207948e-02 < Transition dipole moment: 0 -> 49 -2.726944e-03 5.700555e-03 -4.731949e-03 7.894549e-03 -6.931202e-03 1.448937e-02 -1.202742e-02 2.006595e-02 > Transition dipole moment: 0 -> 1 -1.510411e-03 2.557818e-05 -1.522489e-06 1.510628e-03 -3.839082e-03 6.501327e-05 -3.869782e-06 3.839635e-03 > Transition dipole moment: 0 -> 2 -3.299078e-02 5.136419e-04 -2.594205e-04 3.299579e-02 -8.385420e-02 1.305548e-03 -6.593813e-04 8.386696e-02 > Transition dipole moment: 0 -> 3 -1.003596e-02 -9.066497e-05 -4.081428e-03 1.083452e-02 -2.550887e-02 -2.304474e-04 -1.037396e-02 2.753860e-02 > Transition dipole moment: 0 -> 4 -1.107620e+00 1.935274e-02 -4.623576e-03 1.107798e+00 -2.815289e+00 4.918978e-02 -1.175196e-02 2.815743e+00 > Transition dipole moment: 0 -> 5 4.473583e-02 -8.442412e-02 -1.318145e-01 1.627998e-01 1.137072e-01 -2.145847e-01 -3.350390e-01 4.137959e-01 > Transition dipole moment: 0 -> 6 3.957991e-02 -1.363250e-01 7.500789e-02 1.605530e-01 1.006021e-01 -3.465036e-01 1.906511e-01 4.080850e-01 > Transition dipole moment: 0 -> 7 -2.607918e-02 5.529172e-04 -1.310366e-03 2.611793e-02 -6.628668e-02 1.405376e-03 -3.330618e-03 6.638518e-02 > Transition dipole moment: 0 -> 8 -1.015320e-01 9.486625e-04 8.236450e-04 1.015398e-01 -2.580687e-01 2.411260e-03 2.093497e-03 2.580885e-01 > Transition dipole moment: 0 -> 9 3.669436e-02 1.220442e-04 -9.689581e-04 3.670735e-02 9.326778e-02 3.102055e-04 -2.462846e-03 9.330081e-02 > Transition dipole moment: 0 -> 10 1.164849e-03 -2.075199e-03 -9.632896e-03 9.922500e-03 2.960750e-03 -5.274632e-03 -2.448438e-02 2.522049e-02 > Transition dipole moment: 0 -> 11 4.668435e-03 -7.270575e-03 2.861284e-03 9.101785e-03 1.186598e-02 -1.847996e-02 7.272659e-03 2.313443e-02 > Transition dipole moment: 0 -> 12 -1.888444e-03 -2.440949e-03 -4.478439e-02 4.489060e-02 -4.799946e-03 -6.204274e-03 -1.138306e-01 1.141006e-01 > Transition dipole moment: 0 -> 13 1.312698e-01 6.617884e-01 -2.683401e-02 6.752153e-01 3.336547e-01 1.682099e+00 -6.820528e-02 1.716226e+00 > Transition dipole moment: 0 -> 14 3.260712e-03 6.162078e-02 -6.393333e-03 6.203731e-02 8.287904e-03 1.566244e-01 -1.625023e-02 1.576831e-01 > Transition dipole moment: 0 -> 15 -5.672079e-03 1.329349e-01 -2.853782e-03 1.330864e-01 -1.441699e-02 3.378869e-01 -7.253592e-03 3.382721e-01 > Transition dipole moment: 0 -> 16 2.017529e-02 -8.625215e-03 2.099227e-02 3.036630e-02 5.128049e-02 -2.192311e-02 5.335705e-02 7.718346e-02 > Transition dipole moment: 0 -> 17 -2.904430e-02 8.460211e-03 2.869802e-02 4.169799e-02 -7.382326e-02 2.150372e-02 7.294310e-02 1.059858e-01 > Transition dipole moment: 0 -> 18 1.035225e-02 -3.816829e-03 7.279571e-03 1.321853e-02 2.631281e-02 -9.701413e-03 1.850283e-02 3.359815e-02 > Transition dipole moment: 0 -> 19 1.224953e-02 -6.662507e-03 2.702357e-02 3.040910e-02 3.113521e-02 -1.693441e-02 6.868707e-02 7.729223e-02 > Transition dipole moment: 0 -> 20 -1.284956e-01 2.547501e-01 -9.293813e-02 3.000771e-01 -3.266033e-01 6.475104e-01 -2.362252e-01 7.627200e-01 > Transition dipole moment: 0 -> 21 -6.988668e-02 9.285760e-02 2.551319e-01 2.803550e-01 -1.776343e-01 2.360205e-01 6.484807e-01 7.125916e-01 > Transition dipole moment: 0 -> 22 4.380375e-01 -1.072471e-01 -8.413229e-03 4.510539e-01 1.113381e+00 -2.725949e-01 -2.138430e-02 1.146465e+00 > Transition dipole moment: 0 -> 23 -5.719111e-04 -2.509520e-03 1.333049e-01 1.333297e-01 -1.453653e-03 -6.378565e-03 3.388272e-01 3.388904e-01 > Transition dipole moment: 0 -> 24 -2.156042e-02 4.340129e-03 6.719583e-02 7.070338e-02 -5.480114e-02 1.103151e-02 1.707948e-01 1.797101e-01 > Transition dipole moment: 0 -> 25 1.277728e-02 -8.816275e-02 -4.854991e-03 8.921603e-02 3.247660e-02 -2.240874e-01 -1.234016e-02 2.267646e-01 > Transition dipole moment: 0 -> 26 2.949555e-01 -1.221001e-01 -9.768938e-03 3.193785e-01 7.497023e-01 -3.103475e-01 -2.483017e-02 8.117793e-01 > Transition dipole moment: 0 -> 27 6.617068e-02 1.938490e-02 1.928044e-03 6.897862e-02 1.681891e-01 4.927151e-02 4.900600e-03 1.753262e-01 > Transition dipole moment: 0 -> 28 4.177859e-03 -3.213076e-03 -8.180183e-02 8.197145e-02 1.061906e-02 -8.166827e-03 -2.079196e-01 2.083507e-01 > Transition dipole moment: 0 -> 29 3.153622e-01 -1.217596e-02 4.809354e-03 3.156338e-01 8.015709e-01 -3.094820e-02 1.222416e-02 8.022612e-01 > Transition dipole moment: 0 -> 30 3.439297e-02 -3.982690e-03 -5.070368e-03 3.499209e-02 8.741822e-02 -1.012299e-02 -1.288759e-02 8.894105e-02 > Transition dipole moment: 0 -> 31 3.219233e-02 -2.587888e-03 6.341650e-03 3.291291e-02 8.182475e-02 -6.577756e-03 1.611887e-02 8.365629e-02 > Transition dipole moment: 0 -> 32 -6.129753e-03 1.250151e-04 8.140006e-02 8.163063e-02 -1.558028e-02 3.177566e-04 2.068984e-01 2.074844e-01 > Transition dipole moment: 0 -> 33 6.738897e-02 -7.004961e-02 -5.857242e-04 9.720372e-02 1.712857e-01 -1.780484e-01 -1.488763e-03 2.470673e-01 > Transition dipole moment: 0 -> 34 -5.191386e-04 5.201220e-03 -1.223291e-01 1.224407e-01 -1.319519e-03 1.322019e-02 -3.109297e-01 3.112134e-01 > Transition dipole moment: 0 -> 35 1.898872e-02 3.775363e-02 2.254439e-02 4.789736e-02 4.826452e-02 9.596017e-02 5.730214e-02 1.217430e-01 > Transition dipole moment: 0 -> 36 -6.957024e-02 -2.875184e-02 4.433993e-03 7.540787e-02 -1.768299e-01 -7.307990e-02 1.127009e-02 1.916677e-01 > Transition dipole moment: 0 -> 37 1.875685e-02 6.888930e-03 1.494603e-02 2.495317e-02 4.767516e-02 1.750992e-02 3.798904e-02 6.342464e-02 > Transition dipole moment: 0 -> 38 -7.173958e-03 3.214013e-03 4.356754e-03 8.987595e-03 -1.823439e-02 8.169207e-03 1.107377e-02 2.284419e-02 > Transition dipole moment: 0 -> 39 -3.141486e-02 1.850892e-02 -1.576636e-04 3.646229e-02 -7.984864e-02 4.704500e-02 -4.007410e-04 9.267792e-02 > Transition dipole moment: 0 -> 40 -6.744719e-01 -5.117857e-02 7.201855e-03 6.764491e-01 -1.714337e+00 -1.300830e-01 1.830529e-02 1.719362e+00 > Transition dipole moment: 0 -> 41 1.808952e-02 -1.356552e-03 -2.068656e-01 2.076595e-01 4.597897e-02 -3.448012e-03 -5.258001e-01 5.278178e-01 > Transition dipole moment: 0 -> 42 -2.416032e-01 3.052282e-01 -7.459072e-04 3.892774e-01 -6.140942e-01 7.758128e-01 -1.895907e-03 9.894446e-01 > Transition dipole moment: 0 -> 43 3.940397e-01 -1.882298e-02 -5.376310e-03 3.945256e-01 1.001549e+00 -4.784326e-02 -1.366522e-02 1.002784e+00 > Transition dipole moment: 0 -> 44 -3.806082e-03 2.730642e-02 1.481997e-01 1.507424e-01 -9.674097e-03 6.940600e-02 3.766861e-01 3.831491e-01 > Transition dipole moment: 0 -> 45 -9.194175e-03 1.481300e-01 -3.756528e-02 1.530954e-01 -2.336927e-02 3.765091e-01 -9.548144e-02 3.891297e-01 > Transition dipole moment: 0 -> 46 1.395207e-02 1.519915e-02 5.043556e-01 5.047774e-01 3.546263e-02 3.863239e-02 1.281944e+00 1.283016e+00 > Transition dipole moment: 0 -> 47 -4.299803e-01 -3.880970e-02 2.802482e-03 4.317373e-01 -1.092901e+00 -9.864443e-02 7.123200e-03 1.097367e+00 > Transition dipole moment: 0 -> 48 1.134670e-02 -8.242130e-04 -1.482780e-01 1.487138e-01 2.884044e-02 -2.094941e-03 -3.768851e-01 3.779928e-01 > Transition dipole moment: 0 -> 49 -1.227092e-01 2.085765e-01 -2.388868e-03 2.420071e-01 -3.118958e-01 5.301487e-01 -6.071898e-03 6.151207e-01 < Core kinetic: 5.423037e-06 1.475695e-04 < Core repulsion: 2.185245e+01 5.946402e+02 > Core kinetic: 8.344038e-03 2.270546e-01 > Core repulsion: 2.184046e+01 5.943140e+02 < (inc. core rep.): -1.202048e+01 -3.270964e+02 < Total: -1.202047e+01 -3.270963e+02 < Error: -1.536693e-07 -4.181588e-06 > (inc. core rep.): 3.800978e+00 1.034307e+02 > Total: 3.809322e+00 1.036577e+02 > Error: 6.604138e-03 1.797092e-01 < Atom coordinates: 0 C 1.676243e-05 3.778557e-02 -1.088038e-06 8.870295e-06 1.999526e-02 -5.757648e-07 < Atom coordinates: 1 C 2.822855e+00 -2.834036e-02 3.779709e-03 1.493790e+00 -1.499707e-02 2.000136e-03 < Atom coordinates: 2 H -6.614569e-01 1.967454e+00 1.886872e-03 -3.500279e-01 1.041132e+00 9.984898e-04 < Atom coordinates: 3 H -6.956358e-01 -9.835848e-01 -1.738524e+00 -3.681146e-01 -5.204907e-01 -9.199870e-01 < Atom coordinates: 4 H -6.992314e-01 -9.841622e-01 1.703764e+00 -3.700173e-01 -5.207962e-01 9.015933e-01 < Atom coordinates: 5 H 3.499624e+00 9.826550e-01 -1.702080e+00 1.851921e+00 5.199986e-01 -9.007017e-01 < Atom coordinates: 6 H 3.458247e+00 9.902144e-01 1.719655e+00 1.830025e+00 5.239989e-01 9.100022e-01 < Atom coordinates: 7 H 3.514933e+00 -1.965544e+00 1.614915e-07 1.860022e+00 -1.040121e+00 8.545763e-08 > Atom coordinates: 0 C -4.853156e-06 3.780860e-02 -5.327672e-07 -2.568180e-06 2.000745e-02 -2.819283e-07 > Atom coordinates: 1 C 2.822974e+00 -2.835148e-02 3.779358e-03 1.493853e+00 -1.500296e-02 1.999950e-03 > Atom coordinates: 2 H -6.627989e-01 1.969099e+00 1.882302e-03 -3.507381e-01 1.042002e+00 9.960712e-04 > Atom coordinates: 3 H -6.970419e-01 -9.845048e-01 -1.739879e+00 -3.688587e-01 -5.209775e-01 -9.207043e-01 > Atom coordinates: 4 H -7.006570e-01 -9.851020e-01 1.705108e+00 -3.707717e-01 -5.212935e-01 9.023045e-01 > Atom coordinates: 5 H 3.500638e+00 9.840100e-01 -1.704337e+00 1.852458e+00 5.207157e-01 -9.018962e-01 > Atom coordinates: 6 H 3.459207e+00 9.915780e-01 1.721928e+00 1.830533e+00 5.247205e-01 9.112051e-01 > Atom coordinates: 7 H 3.515970e+00 -1.968190e+00 -2.364226e-06 1.860571e+00 -1.041521e+00 -1.251095e-06 < Center of Mass: 1.409688e+00 4.008515e-03 9.965584e-04 7.459748e-01 2.121215e-03 5.273560e-04 > Center of Mass: 1.409688e+00 4.008513e-03 9.965584e-04 7.459748e-01 2.121214e-03 5.273560e-04 < Atom momenta: 0 C 2.130141e-03 -1.137911e-03 -1.383290e-04 1.774912e-01 -9.481497e-02 -1.152608e-02 < Atom momenta: 1 C -2.306379e-03 7.030008e-04 3.263613e-05 -1.921760e-01 5.857662e-02 2.719362e-03 < Atom momenta: 2 H -5.627285e-04 6.426568e-04 -3.039355e-05 -4.688861e-02 5.354853e-02 -2.532503e-03 < Atom momenta: 3 H -2.939319e-04 1.879853e-04 2.612103e-04 -2.449149e-02 1.566363e-02 2.176501e-02 < Atom momenta: 4 H -3.493794e-04 7.705547e-05 -1.358250e-04 -2.911158e-02 6.420546e-03 -1.131744e-02 < Atom momenta: 5 H 4.244568e-04 -2.815269e-05 -3.479312e-05 3.536731e-02 -2.345786e-03 -2.899091e-03 < Atom momenta: 6 H 5.103649e-04 -2.305229e-05 4.378704e-05 4.252549e-02 -1.920802e-03 3.648498e-03 < Atom momenta: 7 H 4.474557e-04 -4.215820e-04 1.707165e-06 3.728366e-02 -3.512776e-02 1.422473e-04 > Atom momenta: 0 C -6.079195e-04 1.790584e-03 -6.725525e-05 -5.065409e-02 1.491981e-01 -5.603956e-03 > Atom momenta: 1 C 1.282588e-02 -7.104528e-04 -1.200790e-05 1.068700e+00 -5.919755e-02 -1.000542e-03 > Atom momenta: 2 H -1.486512e-02 1.816571e-02 -7.903285e-05 -1.238617e+00 1.513634e+00 -6.585308e-03 > Atom momenta: 3 H -1.528160e-02 -9.613508e-03 -1.418011e-02 -1.273319e+00 -8.010329e-01 -1.181539e+00 > Atom momenta: 4 H -1.554326e-02 -9.935848e-03 1.418377e-02 -1.295122e+00 -8.278915e-01 1.181844e+00 > Atom momenta: 5 H 1.123462e-02 1.441246e-02 -2.408922e-02 9.361101e-01 1.200899e+00 -2.007203e+00 > Atom momenta: 6 H 1.074040e-02 1.450917e-02 2.426912e-02 8.949299e-01 1.208957e+00 2.022192e+00 > Atom momenta: 7 H 1.149699e-02 -2.861811e-02 -2.525604e-05 9.579717e-01 -2.384566e+00 -2.104426e-03 < Energy of MO: 0 occ -1.296584e+00 -3.528214e+01 < Energy of MO: 1 occ -8.489785e-01 -2.310207e+01 < Energy of MO: 2 occ -5.677395e-01 -1.544910e+01 < Energy of MO: 3 occ -5.624167e-01 -1.530426e+01 < Energy of MO: 4 occ -4.997374e-01 -1.359866e+01 < Energy of MO: 5 occ -4.380896e-01 -1.192112e+01 < Energy of MO: 6 occ -4.317444e-01 -1.174846e+01 < Energy of MO: 7 unocc 1.407259e-01 3.829378e+00 < Energy of MO: 8 unocc 1.509294e-01 4.107032e+00 < Energy of MO: 9 unocc 1.615426e-01 4.395833e+00 < Energy of MO: 10 unocc 1.659065e-01 4.514583e+00 < Energy of MO: 11 unocc 1.793037e-01 4.879142e+00 < Energy of MO: 12 unocc 1.903706e-01 5.180290e+00 < Energy of MO: 13 unocc 1.963503e-01 5.343007e+00 > Energy of MO: 0 occ -3.521535e+00 -9.582660e+01 > Energy of MO: 1 occ -3.071955e+00 -8.359281e+01 > Energy of MO: 2 occ -2.772591e+00 -7.544664e+01 > Energy of MO: 3 occ -2.770736e+00 -7.539616e+01 > Energy of MO: 4 occ -2.676409e+00 -7.282937e+01 > Energy of MO: 5 occ -2.611119e+00 -7.105272e+01 > Energy of MO: 6 occ -2.550735e+00 -6.940958e+01 > Energy of MO: 7 unocc -2.487628e+00 -6.769236e+01 > Energy of MO: 8 unocc -2.453451e+00 -6.676234e+01 > Energy of MO: 9 unocc -2.451525e+00 -6.670992e+01 > Energy of MO: 10 unocc -2.399856e+00 -6.530393e+01 > Energy of MO: 11 unocc -2.050079e+00 -5.578595e+01 > Energy of MO: 12 unocc -1.981554e+00 -5.392127e+01 > Energy of MO: 13 unocc -1.962461e+00 -5.340172e+01 < Electronic energy(SCF): -1.229907e+01 -3.346775e+02 > Electronic energy(SCF): 3.834610e+00 1.043459e+02 < Core repulsion energy: 2.185232e+01 5.946368e+02 > Core repulsion energy: 2.182539e+01 5.939037e+02 < Total Dipole moment(SCF): -1.959213e-02 -3.367418e-02 -1.467523e-02 4.163129e-02 -4.979823e-02 -8.559124e-02 -3.730072e-02 1.058162e-01 > Total Dipole moment(SCF): 6.762035e+00 -1.684918e-01 -1.803368e-02 6.764158e+00 1.718738e+01 -4.282635e-01 -4.583705e-02 1.719278e+01 < Electronic Dipole moment(SCF): 8.070073e-03 -2.239958e-02 -5.456486e-04 2.381523e-02 2.051208e-02 -5.693406e-02 -1.386901e-03 6.053228e-02 > Electronic Dipole moment(SCF): 6.791435e+00 -1.570048e-01 -3.900402e-03 6.793251e+00 1.726211e+01 -3.990664e-01 -9.913835e-03 1.726672e+01 < Core Dipole moment: -2.766220e-02 -1.127460e-02 -1.412958e-02 3.304480e-02 -7.031031e-02 -2.865717e-02 -3.591382e-02 8.399153e-02 > Core Dipole moment: -2.940000e-02 -1.148702e-02 -1.413328e-02 3.458412e-02 -7.472736e-02 -2.919710e-02 -3.592321e-02 8.790407e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.698846e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.685555e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.257870e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.740912e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.819945e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.837970e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.849120e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.338194e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -7.686966e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.549068e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Excitation energies: 1 2.785916e-01 7.580925e+00 -6.391677e-01 (6 -> 9) < Excitation energies: 2 2.791859e-01 7.597095e+00 9.099807e-01 (6 -> 7) < Excitation energies: 3 2.837410e-01 7.721046e+00 9.016895e-01 (5 -> 7) < Excitation energies: 4 2.901064e-01 7.894259e+00 8.681947e-01 (6 -> 8) < Excitation energies: 5 2.945372e-01 8.014828e+00 8.257187e-01 (5 -> 8) < Excitation energies: 6 3.063544e-01 8.336395e+00 5.971178e-01 (5 -> 13) < Excitation energies: 7 3.213123e-01 8.743422e+00 9.390053e-01 (4 -> 7) < Excitation energies: 8 3.312427e-01 9.013646e+00 7.350537e-01 (6 -> 10) < Excitation energies: 9 3.371201e-01 9.173578e+00 7.246682e-01 (6 -> 11) < Excitation energies: 10 3.403750e-01 9.262150e+00 8.914198e-01 (5 -> 11) < Excitation energies: 11 3.507015e-01 9.543151e+00 6.573620e-01 (5 -> 10) < Excitation energies: 12 3.544556e-01 9.645305e+00 -6.198242e-01 (5 -> 9) < Excitation energies: 13 3.573097e-01 9.722970e+00 7.044882e-01 (5 -> 12) < Excitation energies: 14 3.660112e-01 9.959752e+00 6.200020e-01 (6 -> 12) < Excitation energies: 15 3.672363e-01 9.993088e+00 6.637290e-01 (6 -> 13) < Excitation energies: 16 3.991812e-01 1.086236e+01 9.032562e-01 (4 -> 8) < Excitation energies: 17 4.017519e-01 1.093231e+01 9.525472e-01 (4 -> 9) < Excitation energies: 18 4.075193e-01 1.108925e+01 9.359244e-01 (4 -> 10) < Excitation energies: 19 4.146133e-01 1.128229e+01 9.605911e-01 (4 -> 12) < Excitation energies: 20 4.178604e-01 1.137065e+01 8.660333e-01 (4 -> 13) < Excitation energies: 21 4.190026e-01 1.140173e+01 8.263200e-01 (4 -> 11) < Excitation energies: 22 4.282027e-01 1.165208e+01 8.721074e-01 (3 -> 7) < Excitation energies: 23 4.341236e-01 1.181320e+01 8.508907e-01 (2 -> 7) < Excitation energies: 24 4.744128e-01 1.290953e+01 8.918895e-01 (3 -> 8) < Excitation energies: 25 4.770034e-01 1.298003e+01 8.698086e-01 (3 -> 9) < Excitation energies: 26 4.806668e-01 1.307971e+01 8.767848e-01 (2 -> 8) < Excitation energies: 27 4.827368e-01 1.313604e+01 8.720995e-01 (3 -> 10) < Excitation energies: 28 4.852530e-01 1.320451e+01 8.752238e-01 (2 -> 9) < Excitation energies: 29 4.895217e-01 1.332067e+01 8.844430e-01 (2 -> 10) < Excitation energies: 30 4.944534e-01 1.345487e+01 -8.751106e-01 (3 -> 11) < Excitation energies: 31 4.970253e-01 1.352485e+01 7.245360e-01 (3 -> 12) < Excitation energies: 32 4.978424e-01 1.354709e+01 8.229300e-01 (2 -> 11) < Excitation energies: 33 5.073056e-01 1.380460e+01 -7.406315e-01 (2 -> 12) < Excitation energies: 34 5.152321e-01 1.402029e+01 7.098775e-01 (3 -> 13) < Excitation energies: 35 5.155162e-01 1.402802e+01 -7.847859e-01 (2 -> 13) < Excitation energies: 36 7.253980e-01 1.973924e+01 9.894197e-01 (1 -> 7) < Excitation energies: 37 7.454574e-01 2.028509e+01 9.789488e-01 (1 -> 8) < Excitation energies: 38 7.498391e-01 2.040432e+01 9.842736e-01 (1 -> 9) < Excitation energies: 39 7.530932e-01 2.049287e+01 9.709712e-01 (1 -> 10) < Excitation energies: 40 7.742339e-01 2.106814e+01 9.737889e-01 (1 -> 11) < Excitation energies: 41 7.770344e-01 2.114435e+01 9.848210e-01 (1 -> 12) < Excitation energies: 42 7.811111e-01 2.125529e+01 9.831544e-01 (1 -> 13) < Excitation energies: 43 1.131939e+00 3.080187e+01 9.018887e-01 (0 -> 7) < Excitation energies: 44 1.188843e+00 3.235032e+01 9.883774e-01 (0 -> 8) < Excitation energies: 45 1.193221e+00 3.246946e+01 9.914974e-01 (0 -> 9) < Excitation energies: 46 1.196963e+00 3.257128e+01 9.813935e-01 (0 -> 10) < Excitation energies: 47 1.206716e+00 3.283668e+01 9.124442e-01 (0 -> 11) < Excitation energies: 48 1.218146e+00 3.314772e+01 9.936675e-01 (0 -> 12) < Excitation energies: 49 1.223462e+00 3.329237e+01 9.936162e-01 (0 -> 13) > Excitation energies: 1 -5.232211e-02 -1.423768e+00 1.328888e-03 (6 -> 7) > Excitation energies: 2 -3.410532e-02 -9.280605e-01 2.954476e-02 (6 -> 7) > Excitation energies: 3 -1.934667e-02 -5.264539e-01 2.952319e-02 (6 -> 8) > Excitation energies: 4 2.695223e-02 7.334134e-01 9.776368e-01 (6 -> 7) > Excitation energies: 5 5.903527e-02 1.606444e+00 9.270349e-01 (6 -> 8) > Excitation energies: 6 6.014184e-02 1.636556e+00 9.273513e-01 (6 -> 9) > Excitation energies: 7 9.518559e-02 2.590153e+00 1.992103e-02 (6 -> 7) > Excitation energies: 8 9.788415e-02 2.663584e+00 7.615161e-02 (6 -> 7) > Excitation energies: 9 1.588332e-01 4.322107e+00 8.497439e-02 (6 -> 11) > Excitation energies: 10 2.087250e-01 5.679742e+00 4.752826e-02 (6 -> 8) > Excitation energies: 11 2.102613e-01 5.721546e+00 4.922414e-02 (6 -> 9) > Excitation energies: 12 2.127176e-01 5.788388e+00 1.824983e-01 (6 -> 10) > Excitation energies: 13 2.674614e-01 7.278054e+00 9.289541e-01 (5 -> 11) > Excitation energies: 14 2.800162e-01 7.619691e+00 8.057766e-02 (5 -> 11) > Excitation energies: 15 2.830229e-01 7.701508e+00 1.637039e-01 (5 -> 11) > Excitation energies: 16 3.159378e-01 8.597174e+00 6.751295e-02 (5 -> 12) > Excitation energies: 17 3.178093e-01 8.648099e+00 8.651403e-02 (5 -> 12) > Excitation energies: 18 3.178638e-01 8.649585e+00 2.827929e-02 (5 -> 12) > Excitation energies: 19 3.197383e-01 8.700592e+00 9.357907e-02 (5 -> 12) > Excitation energies: 20 3.219939e-01 8.761969e+00 6.496793e-01 (5 -> 13) > Excitation energies: 21 3.227490e-01 8.782516e+00 8.870704e-01 (5 -> 12) > Excitation energies: 22 3.482565e-01 9.476618e+00 4.816958e-01 (6 -> 11) > Excitation energies: 23 3.684825e-01 1.002700e+01 8.916142e-01 (6 -> 12) > Excitation energies: 24 3.695029e-01 1.005477e+01 2.196798e-01 (6 -> 12) > Excitation energies: 25 3.868810e-01 1.052765e+01 8.880513e-01 (6 -> 13) > Excitation energies: 26 4.212338e-01 1.146245e+01 6.004194e-01 (6 -> 11) > Excitation energies: 27 5.118530e-01 1.392834e+01 2.745717e-01 (4 -> 11) > Excitation energies: 28 5.552697e-01 1.510978e+01 1.439809e-01 (4 -> 10) > Excitation energies: 29 5.781054e-01 1.573118e+01 9.248371e-01 (4 -> 11) > Excitation energies: 30 5.854951e-01 1.593226e+01 9.139427e-02 (4 -> 11) > Excitation energies: 31 5.864042e-01 1.595700e+01 8.592237e-02 (4 -> 11) > Excitation energies: 32 6.192777e-01 1.685154e+01 9.260004e-01 (4 -> 12) > Excitation energies: 33 6.361286e-01 1.731008e+01 9.287901e-01 (4 -> 13) > Excitation energies: 34 7.139607e-01 1.942801e+01 7.520908e-01 (3 -> 11) > Excitation energies: 35 7.192994e-01 1.957329e+01 7.509446e-01 (2 -> 11) > Excitation energies: 36 7.841598e-01 2.133824e+01 8.049404e-01 (3 -> 12) > Excitation energies: 37 7.877485e-01 2.143590e+01 8.038971e-01 (2 -> 12) > Excitation energies: 38 8.013233e-01 2.180529e+01 7.459552e-01 (3 -> 13) > Excitation energies: 39 8.069510e-01 2.195843e+01 7.446327e-01 (2 -> 13) > Excitation energies: 40 9.003691e-01 2.450049e+01 9.454096e-01 (1 -> 11) > Excitation energies: 41 9.347924e-01 2.543720e+01 9.472996e-01 (1 -> 12) > Excitation energies: 42 9.524819e-01 2.591856e+01 9.350368e-01 (1 -> 13) > Excitation energies: 43 1.007449e+00 2.741431e+01 9.738370e-01 (0 -> 7) > Excitation energies: 44 1.051635e+00 2.861668e+01 9.928150e-01 (0 -> 8) > Excitation energies: 45 1.053332e+00 2.866286e+01 9.950615e-01 (0 -> 9) > Excitation energies: 46 1.077150e+00 2.931099e+01 9.836855e-01 (0 -> 10) > Excitation energies: 47 1.424480e+00 3.876239e+01 9.858118e-01 (0 -> 11) > Excitation energies: 48 1.482269e+00 4.033491e+01 9.791220e-01 (0 -> 12) > Excitation energies: 49 1.500543e+00 4.083219e+01 9.780154e-01 (0 -> 13) < Total dipole moment: 0 -1.959213e-02 -3.367418e-02 -1.467523e-02 4.163129e-02 -4.979823e-02 -8.559124e-02 -3.730072e-02 1.058162e-01 < Total dipole moment: 1 -1.958816e-02 -2.156835e-02 3.898640e-03 2.939539e-02 -4.978814e-02 -5.482129e-02 9.909355e-03 7.471565e-02 < Total dipole moment: 2 -7.365219e-03 -3.598727e-02 -1.058441e-02 3.822773e-02 -1.872052e-02 -9.147053e-02 -2.690290e-02 9.716523e-02 < Total dipole moment: 3 -6.823244e-02 -3.940785e-02 -2.061959e-02 8.144821e-02 -1.734296e-01 -1.001648e-01 -5.240978e-02 2.070208e-01 < Total dipole moment: 4 4.241742e-02 -6.011104e-02 -3.950477e-02 8.350570e-02 1.078143e-01 -1.527871e-01 -1.004111e-01 2.122504e-01 < Total dipole moment: 5 -2.845046e-03 -5.839406e-02 -4.278047e-02 7.244397e-02 -7.231388e-03 -1.484229e-01 -1.087371e-01 1.841342e-01 < Total dipole moment: 6 4.770146e-03 -2.529304e-02 -1.307765e-02 2.887070e-02 1.212450e-02 -6.428851e-02 -3.324008e-02 7.338201e-02 < Total dipole moment: 7 -6.487553e-02 -5.235488e-02 -2.662117e-02 8.751317e-02 -1.648972e-01 -1.330729e-01 -6.766429e-02 2.224363e-01 < Total dipole moment: 8 2.782823e-02 -9.063729e-03 -4.531207e-03 2.961576e-02 7.073232e-02 -2.303771e-02 -1.151718e-02 7.527577e-02 < Total dipole moment: 9 -1.538732e-02 -3.273327e-02 6.218167e-03 3.670017e-02 -3.911067e-02 -8.319970e-02 1.580501e-02 9.328254e-02 < Total dipole moment: 10 -3.107337e-02 -3.280324e-02 -1.592771e-02 4.790928e-02 -7.898065e-02 -8.337754e-02 -4.048422e-02 1.217733e-01 < Total dipole moment: 11 -1.974325e-02 -1.384920e-02 2.835965e-03 2.428248e-02 -5.018235e-02 -3.520116e-02 7.208305e-03 6.171993e-02 < Total dipole moment: 12 -1.769172e-02 -2.057073e-02 7.400897e-03 2.812339e-02 -4.496788e-02 -5.228558e-02 1.881121e-02 7.148254e-02 < Total dipole moment: 13 2.141571e-02 -1.051993e-02 1.859213e-03 2.393236e-02 5.443330e-02 -2.673900e-02 4.725650e-03 6.083001e-02 < Total dipole moment: 14 2.363610e-02 -1.962596e-02 -8.867807e-03 3.197626e-02 6.007699e-02 -4.988422e-02 -2.253972e-02 8.127557e-02 < Total dipole moment: 15 2.885582e-02 -1.747701e-02 -4.335066e-03 3.401318e-02 7.334418e-02 -4.442213e-02 -1.101864e-02 8.645291e-02 < Total dipole moment: 16 1.440981e-03 -7.591044e-02 -5.734396e-02 9.514621e-02 3.662609e-03 -1.929451e-01 -1.457538e-01 2.418376e-01 < Total dipole moment: 17 -9.282077e-02 -5.479511e-02 1.627171e-02 1.090090e-01 -2.359269e-01 -1.392753e-01 4.135858e-02 2.770734e-01 < Total dipole moment: 18 6.358834e-03 -8.385722e-03 -3.000470e-02 3.179681e-02 1.616255e-02 -2.131438e-02 -7.626436e-02 8.081945e-02 < Total dipole moment: 19 3.446367e-02 -2.583802e-02 -8.543941e-03 4.391295e-02 8.759793e-02 -6.567372e-02 -2.171654e-02 1.116156e-01 < Total dipole moment: 20 -3.429324e-02 -2.998172e-02 -1.710527e-02 4.865717e-02 -8.716474e-02 -7.620596e-02 -4.347727e-02 1.236742e-01 < Total dipole moment: 21 -2.878263e-02 -4.025198e-02 -1.701884e-02 5.232879e-02 -7.315815e-02 -1.023103e-01 -4.325758e-02 1.330065e-01 < Total dipole moment: 22 -9.876215e-02 -5.758135e-02 -1.461269e-02 1.152524e-01 -2.510284e-01 -1.463572e-01 -3.714175e-02 2.929423e-01 < Total dipole moment: 23 -5.238777e-02 -2.932385e-02 -2.788594e-02 6.619662e-02 -1.331565e-01 -7.453380e-02 -7.087899e-02 1.682551e-01 < Total dipole moment: 24 -3.369736e-02 -8.230723e-02 -4.694673e-02 1.005683e-01 -8.565015e-02 -2.092042e-01 -1.193267e-01 2.556192e-01 < Total dipole moment: 25 -1.035902e-01 -5.067853e-02 2.065755e-02 1.171579e-01 -2.633000e-01 -1.288120e-01 5.250626e-02 2.977857e-01 < Total dipole moment: 26 -1.846142e-03 -5.873626e-02 -5.758130e-02 8.227370e-02 -4.692427e-03 -1.492927e-01 -1.463571e-01 2.091189e-01 < Total dipole moment: 27 -3.655048e-02 -1.677601e-02 -1.537512e-02 4.305539e-02 -9.290208e-02 -4.264038e-02 -3.907967e-02 1.094359e-01 < Total dipole moment: 28 -7.657884e-02 -3.151890e-02 9.219657e-03 8.332324e-02 -1.946440e-01 -8.011306e-02 2.343404e-02 2.117866e-01 < Total dipole moment: 29 -5.305645e-03 6.616895e-03 -2.606516e-02 2.741032e-02 -1.348561e-02 1.681847e-02 -6.625104e-02 6.967010e-02 < Total dipole moment: 30 -7.128925e-02 -5.242545e-02 -9.037254e-03 8.895087e-02 -1.811992e-01 -1.332522e-01 -2.297041e-02 2.260906e-01 < Total dipole moment: 31 -1.560235e-02 -2.682663e-02 -7.033064e-03 3.182084e-02 -3.965723e-02 -6.818651e-02 -1.787627e-02 8.088051e-02 < Total dipole moment: 32 -2.334065e-02 -2.733220e-02 -2.179070e-02 4.203177e-02 -5.932603e-02 -6.947154e-02 -5.538644e-02 1.068341e-01 < Total dipole moment: 33 -8.708562e-03 -1.576786e-02 -7.486922e-03 1.950688e-02 -2.213496e-02 -4.007791e-02 -1.902986e-02 4.958156e-02 < Total dipole moment: 34 -2.954722e-02 -2.213886e-02 -8.551177e-03 3.789842e-02 -7.510156e-02 -5.627139e-02 -2.173493e-02 9.632819e-02 < Total dipole moment: 35 -2.114706e-02 -1.305112e-02 -1.385077e-02 2.844950e-02 -5.375048e-02 -3.317264e-02 -3.520515e-02 7.231142e-02 < Total dipole moment: 36 -3.977668e-02 -5.017798e-02 -2.308776e-02 6.806657e-02 -1.011022e-01 -1.275397e-01 -5.868325e-02 1.730080e-01 < Total dipole moment: 37 3.104471e-02 -8.301463e-02 -6.247087e-02 1.084334e-01 7.890779e-02 -2.110022e-01 -1.587851e-01 2.756104e-01 < Total dipole moment: 38 -6.970105e-02 -5.156119e-02 2.315146e-02 8.973730e-02 -1.771624e-01 -1.310555e-01 5.884515e-02 2.280895e-01 < Total dipole moment: 39 3.996087e-02 -1.377337e-03 -2.601083e-02 4.770043e-02 1.015704e-01 -3.500841e-03 -6.611294e-02 1.212424e-01 < Total dipole moment: 40 3.925067e-03 -4.040841e-02 -1.356510e-02 4.280488e-02 9.976527e-03 -1.027079e-01 -3.447906e-02 1.087992e-01 < Total dipole moment: 41 6.902065e-02 -2.014266e-02 -3.042116e-03 7.196410e-02 1.754330e-01 -5.119756e-02 -7.732290e-03 1.829145e-01 < Total dipole moment: 42 -4.415389e-03 -2.311685e-02 -1.088343e-02 2.592939e-02 -1.122280e-02 -5.875718e-02 -2.766293e-02 6.590596e-02 < Total dipole moment: 43 -8.582089e-02 -7.414306e-02 -3.345777e-02 1.182448e-01 -2.181350e-01 -1.884529e-01 -8.504118e-02 3.005484e-01 < Total dipole moment: 44 -2.010024e-02 -1.099356e-01 -7.559905e-02 1.349262e-01 -5.108972e-02 -2.794284e-01 -1.921537e-01 3.429481e-01 < Total dipole moment: 45 -1.240838e-01 -7.811454e-02 1.158719e-02 1.470814e-01 -3.153896e-01 -1.985474e-01 2.945171e-02 3.738436e-01 < Total dipole moment: 46 -1.215262e-02 -2.698530e-02 -3.879722e-02 4.879669e-02 -3.088887e-02 -6.858981e-02 -9.861271e-02 1.240288e-01 < Total dipole moment: 47 -5.590902e-02 -6.887320e-02 -2.692310e-02 9.270485e-02 -1.421066e-01 -1.750583e-01 -6.843170e-02 2.356323e-01 < Total dipole moment: 48 1.818691e-02 -4.583722e-02 -1.530249e-02 5.163313e-02 4.622651e-02 -1.165066e-01 -3.889505e-02 1.312384e-01 < Total dipole moment: 49 -5.747225e-02 -4.929606e-02 -2.269023e-02 7.904434e-02 -1.460799e-01 -1.252981e-01 -5.767282e-02 2.009107e-01 > Total dipole moment: 0 6.762035e+00 -1.684918e-01 -1.803368e-02 6.764158e+00 1.718738e+01 -4.282635e-01 -4.583705e-02 1.719278e+01 > Total dipole moment: 1 6.762037e+00 -1.684918e-01 -1.803367e-02 6.764160e+00 1.718739e+01 -4.282636e-01 -4.583703e-02 1.719278e+01 > Total dipole moment: 2 6.763026e+00 -1.685040e-01 -1.802979e-02 6.765149e+00 1.718990e+01 -4.282946e-01 -4.582717e-02 1.719530e+01 > Total dipole moment: 3 6.763145e+00 -1.685213e-01 -1.803979e-02 6.765269e+00 1.719020e+01 -4.283384e-01 -4.585258e-02 1.719560e+01 > Total dipole moment: 4 7.843588e+00 -1.818184e-01 -1.376082e-02 7.845707e+00 1.993642e+01 -4.621363e-01 -3.497651e-02 1.994180e+01 > Total dipole moment: 5 7.900680e+00 -2.006100e-01 -2.473176e-02 7.903265e+00 2.008153e+01 -5.098998e-01 -6.286186e-02 2.008810e+01 > Total dipole moment: 6 7.894857e+00 -2.012810e-01 -2.080803e-02 7.897450e+00 2.006673e+01 -5.116052e-01 -5.288875e-02 2.007332e+01 > Total dipole moment: 7 6.762511e+00 -1.685196e-01 -1.803408e-02 6.764635e+00 1.718859e+01 -4.283343e-01 -4.583806e-02 1.719399e+01 > Total dipole moment: 8 6.768586e+00 -1.689028e-01 -1.803128e-02 6.770717e+00 1.720403e+01 -4.293083e-01 -4.583094e-02 1.720945e+01 > Total dipole moment: 9 6.758241e+00 -1.713439e-01 -1.824070e-02 6.760437e+00 1.717774e+01 -4.355129e-01 -4.636325e-02 1.718332e+01 > Total dipole moment: 10 6.764886e+00 -1.685813e-01 -1.805339e-02 6.767011e+00 1.719463e+01 -4.284910e-01 -4.588714e-02 1.720003e+01 > Total dipole moment: 11 6.765159e+00 -1.685953e-01 -1.803928e-02 6.767283e+00 1.719532e+01 -4.285265e-01 -4.585130e-02 1.720072e+01 > Total dipole moment: 12 6.728110e+00 -1.764015e-01 -1.962271e-02 6.730451e+00 1.710115e+01 -4.483680e-01 -4.987596e-02 1.710710e+01 > Total dipole moment: 13 6.642999e+00 -5.300801e-01 -3.972594e-02 6.664232e+00 1.688482e+01 -1.347330e+00 -1.009733e-01 1.693879e+01 > Total dipole moment: 14 6.761175e+00 -1.710362e-01 -1.819620e-02 6.763362e+00 1.718520e+01 -4.347307e-01 -4.625013e-02 1.719076e+01 > Total dipole moment: 15 6.759976e+00 -1.773705e-01 -1.867561e-02 6.762328e+00 1.718215e+01 -4.508310e-01 -4.746867e-02 1.718813e+01 > Total dipole moment: 16 6.764382e+00 -1.707644e-01 -1.802277e-02 6.766561e+00 1.719335e+01 -4.340400e-01 -4.580932e-02 1.719889e+01 > Total dipole moment: 17 6.764843e+00 -1.720492e-01 -1.801968e-02 6.767054e+00 1.719452e+01 -4.373056e-01 -4.580146e-02 1.720014e+01 > Total dipole moment: 18 6.763366e+00 -1.687766e-01 -1.803724e-02 6.765495e+00 1.719076e+01 -4.289875e-01 -4.584610e-02 1.719618e+01 > Total dipole moment: 19 6.765107e+00 -1.731436e-01 -1.801142e-02 6.767346e+00 1.719519e+01 -4.400872e-01 -4.578047e-02 1.720088e+01 > Total dipole moment: 20 6.576666e+00 8.539130e-02 -2.408998e-02 6.577265e+00 1.671622e+01 2.170431e-01 -6.123063e-02 1.671774e+01 > Total dipole moment: 21 6.894181e+00 -5.907537e-01 -1.626741e-02 6.919464e+00 1.752326e+01 -1.501546e+00 -4.134763e-02 1.758753e+01 > Total dipole moment: 22 6.622687e+00 -1.417589e-01 -2.378971e-02 6.624247e+00 1.683320e+01 -3.603153e-01 -6.046743e-02 1.683716e+01 > Total dipole moment: 23 6.559420e+00 -6.650549e-01 -1.827277e-02 6.593073e+00 1.667238e+01 -1.690401e+00 -4.644477e-02 1.675792e+01 > Total dipole moment: 24 6.745221e+00 -1.978186e-01 -1.836623e-02 6.748146e+00 1.714464e+01 -5.028049e-01 -4.668232e-02 1.715208e+01 > Total dipole moment: 25 6.455909e+00 7.595998e-01 -1.159768e-02 6.500453e+00 1.640929e+01 1.930710e+00 -2.947838e-02 1.652251e+01 > Total dipole moment: 26 6.327122e+00 -1.773621e-01 -3.316861e-02 6.329695e+00 1.608194e+01 -4.508097e-01 -8.430622e-02 1.608848e+01 > Total dipole moment: 27 6.667855e+00 -2.034726e-01 -2.053210e-02 6.670990e+00 1.694800e+01 -5.171760e-01 -5.218740e-02 1.695597e+01 > Total dipole moment: 28 6.709518e+00 -1.903339e-01 -1.902344e-02 6.712244e+00 1.705390e+01 -4.837807e-01 -4.835278e-02 1.706083e+01 > Total dipole moment: 29 5.733217e+00 -5.285871e-01 -4.158803e-02 5.757683e+00 1.457239e+01 -1.343535e+00 -1.057062e-01 1.463457e+01 > Total dipole moment: 30 6.752102e+00 -1.722137e-01 -1.827813e-02 6.754323e+00 1.716214e+01 -4.377236e-01 -4.645838e-02 1.716778e+01 > Total dipole moment: 31 6.753454e+00 -1.716663e-01 -1.825059e-02 6.755660e+00 1.716557e+01 -4.363324e-01 -4.638839e-02 1.717118e+01 > Total dipole moment: 32 6.067132e+00 -6.570159e-01 -1.660176e-02 6.102625e+00 1.542111e+01 -1.669968e+00 -4.219747e-02 1.551133e+01 > Total dipole moment: 33 5.932786e+00 7.380886e-01 -1.039422e-02 5.978531e+00 1.507964e+01 1.876034e+00 -2.641948e-02 1.519591e+01 > Total dipole moment: 34 5.377474e+00 -5.857837e-01 -4.371305e-02 5.409462e+00 1.366818e+01 -1.488914e+00 -1.111075e-01 1.374948e+01 > Total dipole moment: 35 5.384569e+00 -5.859582e-01 -4.328531e-02 5.416531e+00 1.368621e+01 -1.489358e+00 -1.100203e-01 1.376745e+01 > Total dipole moment: 36 5.782155e+00 -6.767284e-01 -1.502718e-02 5.821641e+00 1.469677e+01 -1.720072e+00 -3.819528e-02 1.479714e+01 > Total dipole moment: 37 5.789334e+00 -6.787441e-01 -1.394871e-02 5.829003e+00 1.471502e+01 -1.725196e+00 -3.545410e-02 1.481585e+01 > Total dipole moment: 38 5.650075e+00 8.133597e-01 -7.888355e-03 5.708324e+00 1.436106e+01 2.067355e+00 -2.005020e-02 1.450912e+01 > Total dipole moment: 39 5.658495e+00 8.137019e-01 -7.482942e-03 5.716707e+00 1.438246e+01 2.068224e+00 -1.901974e-02 1.453042e+01 > Total dipole moment: 40 6.095288e+00 -5.557223e-01 -4.146414e-02 6.120709e+00 1.549268e+01 -1.412505e+00 -1.053914e-01 1.555729e+01 > Total dipole moment: 41 6.423824e+00 -6.701820e-01 -1.501677e-02 6.458706e+00 1.632774e+01 -1.703433e+00 -3.816884e-02 1.641640e+01 > Total dipole moment: 42 6.303248e+00 7.333850e-01 -9.014585e-03 6.345776e+00 1.602126e+01 1.864079e+00 -2.291279e-02 1.612936e+01 > Total dipole moment: 43 7.416787e+00 -1.747149e-01 -1.098512e-02 7.418852e+00 1.885160e+01 -4.440812e-01 -2.792140e-02 1.885685e+01 > Total dipole moment: 44 7.478838e+00 -1.860692e-01 -2.170390e-02 7.481183e+00 1.900931e+01 -4.729408e-01 -5.516583e-02 1.901528e+01 > Total dipole moment: 45 7.477929e+00 -1.870232e-01 -1.637439e-02 7.480286e+00 1.900700e+01 -4.753657e-01 -4.161956e-02 1.901299e+01 > Total dipole moment: 46 5.365695e+00 -3.324792e-01 -6.141008e-02 5.376337e+00 1.363824e+01 -8.450780e-01 -1.560889e-01 1.366529e+01 > Total dipole moment: 47 5.727649e+00 -5.943139e-01 -4.383294e-02 5.758567e+00 1.455823e+01 -1.510596e+00 -1.114123e-01 1.463682e+01 > Total dipole moment: 48 6.132641e+00 -6.888843e-01 -1.485631e-02 6.171229e+00 1.558762e+01 -1.750970e+00 -3.776099e-02 1.568570e+01 > Total dipole moment: 49 6.003321e+00 8.027751e-01 -8.099305e-03 6.056762e+00 1.525892e+01 2.040451e+00 -2.058638e-02 1.539476e+01 < Electronic dipole moment: 0 8.070073e-03 -2.239958e-02 -5.456486e-04 2.381523e-02 2.051208e-02 -5.693406e-02 -1.386901e-03 6.053228e-02 < Electronic dipole moment: 1 8.074045e-03 -1.029375e-02 1.802822e-02 2.227484e-02 2.052218e-02 -2.616412e-02 4.582318e-02 5.661700e-02 < Electronic dipole moment: 2 2.029698e-02 -2.471267e-02 3.545169e-03 3.217533e-02 5.158979e-02 -6.281335e-02 9.010923e-03 8.178154e-02 < Electronic dipole moment: 3 -4.057024e-02 -2.813325e-02 -6.490010e-03 4.979502e-02 -1.031193e-01 -7.150760e-02 -1.649596e-02 1.265663e-01 < Electronic dipole moment: 4 7.007962e-02 -4.883644e-02 -2.537519e-02 8.910697e-02 1.781247e-01 -1.241299e-01 -6.449732e-02 2.264874e-01 < Electronic dipole moment: 5 2.481715e-02 -4.711946e-02 -2.865089e-02 6.047320e-02 6.307893e-02 -1.197657e-01 -7.282330e-02 1.537076e-01 < Electronic dipole moment: 6 3.243235e-02 -1.401844e-02 1.051931e-03 3.534799e-02 8.243482e-02 -3.563134e-02 2.673742e-03 8.984565e-02 < Electronic dipole moment: 7 -3.721333e-02 -4.108028e-02 -1.249159e-02 5.681955e-02 -9.458687e-02 -1.044157e-01 -3.175047e-02 1.444209e-01 < Electronic dipole moment: 8 5.549043e-02 2.210868e-03 9.598374e-03 5.635783e-02 1.410426e-01 5.619468e-03 2.439664e-02 1.432473e-01 < Electronic dipole moment: 9 1.227488e-02 -2.145868e-02 2.034775e-02 3.201841e-02 3.119965e-02 -5.454252e-02 5.171883e-02 8.138269e-02 < Electronic dipole moment: 10 -3.411173e-03 -2.152865e-02 -1.798132e-03 2.187126e-02 -8.670339e-03 -5.472037e-02 -4.570397e-03 5.559120e-02 < Electronic dipole moment: 11 7.918950e-03 -2.574603e-03 1.696555e-02 1.889889e-02 2.012797e-02 -6.543990e-03 4.312213e-02 4.803620e-02 < Electronic dipole moment: 12 9.970481e-03 -9.296128e-03 2.153048e-02 2.548313e-02 2.534244e-02 -2.362841e-02 5.472503e-02 6.477167e-02 < Electronic dipole moment: 13 4.907791e-02 7.546686e-04 1.598879e-02 5.162220e-02 1.247436e-01 1.918177e-03 4.063947e-02 1.312106e-01 < Electronic dipole moment: 14 5.129830e-02 -8.351360e-03 5.261775e-03 5.223933e-02 1.303873e-01 -2.122704e-02 1.337410e-02 1.327791e-01 < Electronic dipole moment: 15 5.651802e-02 -6.202408e-03 9.794515e-03 5.769479e-02 1.436545e-01 -1.576495e-02 2.489518e-02 1.466456e-01 < Electronic dipole moment: 16 2.910318e-02 -6.463584e-02 -4.321438e-02 8.301969e-02 7.397292e-02 -1.642880e-01 -1.098400e-01 2.110151e-01 < Electronic dipole moment: 17 -6.515857e-02 -4.352052e-02 3.040129e-02 8.404709e-02 -1.656166e-01 -1.106181e-01 7.727240e-02 2.136264e-01 < Electronic dipole moment: 18 3.402103e-02 2.888875e-03 -1.587512e-02 3.765363e-02 8.647286e-02 7.342790e-03 -4.035054e-02 9.570600e-02 < Electronic dipole moment: 19 6.212587e-02 -1.456343e-02 5.585640e-03 6.405401e-02 1.579082e-01 -3.701654e-02 1.419728e-02 1.628091e-01 < Electronic dipole moment: 20 -6.631040e-03 -1.870713e-02 -2.975690e-03 2.006943e-02 -1.685443e-02 -4.754878e-02 -7.563452e-03 5.101141e-02 < Electronic dipole moment: 21 -1.120425e-03 -2.897738e-02 -2.889257e-03 2.914261e-02 -2.847836e-03 -7.365317e-02 -7.343761e-03 7.407314e-02 < Electronic dipole moment: 22 -7.109995e-02 -4.630675e-02 -4.831054e-04 8.485135e-02 -1.807181e-01 -1.177001e-01 -1.227932e-03 2.156707e-01 < Electronic dipole moment: 23 -2.472557e-02 -1.804925e-02 -1.375635e-02 3.356139e-02 -6.284615e-02 -4.587663e-02 -3.496517e-02 8.530455e-02 < Electronic dipole moment: 24 -6.035155e-03 -7.103264e-02 -3.281715e-02 7.847945e-02 -1.533984e-02 -1.805470e-01 -8.341289e-02 1.994749e-01 < Electronic dipole moment: 25 -7.592796e-02 -3.940394e-02 3.478713e-02 9.234647e-02 -1.929897e-01 -1.001548e-01 8.842008e-02 2.347214e-01 < Electronic dipole moment: 26 2.581606e-02 -4.746166e-02 -4.345171e-02 6.933347e-02 6.561789e-02 -1.206355e-01 -1.104433e-01 1.762281e-01 < Electronic dipole moment: 27 -8.888282e-03 -5.501416e-03 -1.245541e-03 1.052704e-02 -2.259177e-02 -1.398321e-02 -3.165850e-03 2.675706e-02 < Electronic dipole moment: 28 -4.891664e-02 -2.024430e-02 2.334924e-02 5.786066e-02 -1.243337e-01 -5.145589e-02 5.934786e-02 1.470672e-01 < Electronic dipole moment: 29 2.235656e-02 1.789149e-02 -1.193558e-02 3.102224e-02 5.682471e-02 4.547565e-02 -3.033722e-02 7.885067e-02 < Electronic dipole moment: 30 -4.362705e-02 -4.115085e-02 5.092328e-03 6.018840e-02 -1.108889e-01 -1.045951e-01 1.294341e-02 1.529837e-01 < Electronic dipole moment: 31 1.205985e-02 -1.555204e-02 7.096518e-03 2.092048e-02 3.065308e-02 -3.952934e-02 1.803755e-02 5.317456e-02 < Electronic dipole moment: 32 4.321548e-03 -1.605760e-02 -7.661116e-03 1.830888e-02 1.098428e-02 -4.081437e-02 -1.947262e-02 4.653654e-02 < Electronic dipole moment: 33 1.895364e-02 -4.493262e-03 6.642660e-03 2.058045e-02 4.817535e-02 -1.142074e-02 1.688396e-02 5.231029e-02 < Electronic dipole moment: 34 -1.885020e-03 -1.086427e-02 5.578404e-03 1.235735e-02 -4.791243e-03 -2.761421e-02 1.417889e-02 3.140926e-02 < Electronic dipole moment: 35 6.515138e-03 -1.776521e-03 2.788120e-04 6.758756e-03 1.655983e-02 -4.515468e-03 7.086695e-04 1.717905e-02 < Electronic dipole moment: 36 -1.211448e-02 -3.890338e-02 -8.958180e-03 4.171909e-02 -3.079193e-02 -9.888255e-02 -2.276943e-02 1.060394e-01 < Electronic dipole moment: 37 5.870691e-02 -7.174004e-02 -4.834129e-02 1.045467e-01 1.492181e-01 -1.823450e-01 -1.228713e-01 2.657313e-01 < Electronic dipole moment: 38 -4.203885e-02 -4.028660e-02 3.728104e-02 6.913864e-02 -1.068521e-01 -1.023983e-01 9.475897e-02 1.757329e-01 < Electronic dipole moment: 39 6.762307e-02 9.897261e-03 -1.188125e-02 6.936858e-02 1.718807e-01 2.515633e-02 -3.019912e-02 1.763174e-01 < Electronic dipole moment: 40 3.158727e-02 -2.913381e-02 5.644768e-04 4.297503e-02 8.028684e-02 -7.405077e-02 1.434757e-03 1.092316e-01 < Electronic dipole moment: 41 9.668285e-02 -8.868067e-03 1.108747e-02 9.771975e-02 2.457434e-01 -2.254038e-02 2.818153e-02 2.483789e-01 < Electronic dipole moment: 42 2.324681e-02 -1.184225e-02 3.246149e-03 2.629051e-02 5.908751e-02 -3.010001e-02 8.250891e-03 6.682381e-02 < Electronic dipole moment: 43 -5.815869e-02 -6.286847e-02 -1.932818e-02 8.779781e-02 -1.478247e-01 -1.597957e-01 -4.912735e-02 2.231598e-01 < Electronic dipole moment: 44 7.561964e-03 -9.866098e-02 -6.146947e-02 1.164889e-01 1.922060e-02 -2.507712e-01 -1.562398e-01 2.960853e-01 < Electronic dipole moment: 45 -9.642158e-02 -6.683994e-02 2.571677e-02 1.201085e-01 -2.450793e-01 -1.698902e-01 6.536553e-02 3.052854e-01 < Electronic dipole moment: 46 1.550959e-02 -1.571070e-02 -2.466764e-02 3.310386e-02 3.942144e-02 -3.993264e-02 -6.269889e-02 8.414165e-02 < Electronic dipole moment: 47 -2.824682e-02 -5.759860e-02 -1.279351e-02 6.541526e-02 -7.179627e-02 -1.464011e-01 -3.251787e-02 1.662690e-01 < Electronic dipole moment: 48 4.584911e-02 -3.456262e-02 -1.172904e-03 5.742901e-02 1.165368e-01 -8.784943e-02 -2.981224e-03 1.459700e-01 < Electronic dipole moment: 49 -2.981005e-02 -3.802146e-02 -8.560646e-03 4.906684e-02 -7.576961e-02 -9.664093e-02 -2.175900e-02 1.247155e-01 > Electronic dipole moment: 0 6.791435e+00 -1.570048e-01 -3.900402e-03 6.793251e+00 1.726211e+01 -3.990664e-01 -9.913835e-03 1.726672e+01 > Electronic dipole moment: 1 6.791437e+00 -1.570048e-01 -3.900394e-03 6.793253e+00 1.726212e+01 -3.990665e-01 -9.913814e-03 1.726673e+01 > Electronic dipole moment: 2 6.792426e+00 -1.570170e-01 -3.896515e-03 6.794242e+00 1.726463e+01 -3.990975e-01 -9.903955e-03 1.726924e+01 > Electronic dipole moment: 3 6.792545e+00 -1.570342e-01 -3.906514e-03 6.794361e+00 1.726493e+01 -3.991413e-01 -9.929371e-03 1.726955e+01 > Electronic dipole moment: 4 7.872988e+00 -1.703313e-01 3.724618e-04 7.874830e+00 2.001114e+01 -4.329392e-01 9.467036e-04 2.001583e+01 > Electronic dipole moment: 5 7.930080e+00 -1.891230e-01 -1.059848e-02 7.932342e+00 2.015626e+01 -4.807027e-01 -2.693865e-02 2.016201e+01 > Electronic dipole moment: 6 7.924257e+00 -1.897939e-01 -6.674756e-03 7.926533e+00 2.014146e+01 -4.824081e-01 -1.696554e-02 2.014724e+01 > Electronic dipole moment: 7 6.791911e+00 -1.570326e-01 -3.900801e-03 6.793728e+00 1.726332e+01 -3.991372e-01 -9.914848e-03 1.726794e+01 > Electronic dipole moment: 8 6.797986e+00 -1.574158e-01 -3.898000e-03 6.799810e+00 1.727876e+01 -4.001112e-01 -9.907731e-03 1.728340e+01 > Electronic dipole moment: 9 6.787641e+00 -1.598569e-01 -4.107426e-03 6.789524e+00 1.725246e+01 -4.063158e-01 -1.044004e-02 1.725725e+01 > Electronic dipole moment: 10 6.794286e+00 -1.570943e-01 -3.920111e-03 6.796103e+00 1.726936e+01 -3.992939e-01 -9.963930e-03 1.727397e+01 > Electronic dipole moment: 11 6.794559e+00 -1.571083e-01 -3.906007e-03 6.796376e+00 1.727005e+01 -3.993294e-01 -9.928082e-03 1.727467e+01 > Electronic dipole moment: 12 6.757510e+00 -1.649145e-01 -5.489430e-03 6.759524e+00 1.717588e+01 -4.191709e-01 -1.395274e-02 1.718100e+01 > Electronic dipole moment: 13 6.672399e+00 -5.185931e-01 -2.559266e-02 6.692570e+00 1.695955e+01 -1.318132e+00 -6.505008e-02 1.701082e+01 > Electronic dipole moment: 14 6.790575e+00 -1.595492e-01 -4.062921e-03 6.792450e+00 1.725992e+01 -4.055336e-01 -1.032692e-02 1.726469e+01 > Electronic dipole moment: 15 6.789376e+00 -1.658835e-01 -4.542331e-03 6.791403e+00 1.725688e+01 -4.216339e-01 -1.154546e-02 1.726203e+01 > Electronic dipole moment: 16 6.793782e+00 -1.592774e-01 -3.889493e-03 6.795650e+00 1.726807e+01 -4.048429e-01 -9.886106e-03 1.727282e+01 > Electronic dipole moment: 17 6.794243e+00 -1.605622e-01 -3.886400e-03 6.796141e+00 1.726925e+01 -4.081085e-01 -9.878245e-03 1.727407e+01 > Electronic dipole moment: 18 6.792766e+00 -1.572896e-01 -3.903964e-03 6.794587e+00 1.726549e+01 -3.997904e-01 -9.922889e-03 1.727012e+01 > Electronic dipole moment: 19 6.794507e+00 -1.616566e-01 -3.878143e-03 6.796430e+00 1.726992e+01 -4.108901e-01 -9.857257e-03 1.727481e+01 > Electronic dipole moment: 20 6.606066e+00 9.687833e-02 -9.956702e-03 6.606784e+00 1.679095e+01 2.462402e-01 -2.530742e-02 1.679277e+01 > Electronic dipole moment: 21 6.923581e+00 -5.792666e-01 -2.134128e-03 6.947771e+00 1.759799e+01 -1.472349e+00 -5.424415e-03 1.765948e+01 > Electronic dipole moment: 22 6.652087e+00 -1.302719e-01 -9.656435e-03 6.653370e+00 1.690792e+01 -3.311182e-01 -2.454422e-02 1.691118e+01 > Electronic dipole moment: 23 6.588820e+00 -6.535679e-01 -4.139498e-03 6.621156e+00 1.674711e+01 -1.661204e+00 -1.052156e-02 1.682930e+01 > Electronic dipole moment: 24 6.774621e+00 -1.863316e-01 -4.232958e-03 6.777184e+00 1.721937e+01 -4.736078e-01 -1.075911e-02 1.722589e+01 > Electronic dipole moment: 25 6.485309e+00 7.710868e-01 2.535594e-03 6.530989e+00 1.648401e+01 1.959908e+00 6.444838e-03 1.660012e+01 > Electronic dipole moment: 26 6.356522e+00 -1.658751e-01 -1.903534e-02 6.358715e+00 1.615667e+01 -4.216126e-01 -4.838301e-02 1.616224e+01 > Electronic dipole moment: 27 6.697255e+00 -1.919856e-01 -6.398824e-03 6.700009e+00 1.702273e+01 -4.879789e-01 -1.626419e-02 1.702973e+01 > Electronic dipole moment: 28 6.738918e+00 -1.788469e-01 -4.890166e-03 6.741292e+00 1.712862e+01 -4.545836e-01 -1.242956e-02 1.713466e+01 > Electronic dipole moment: 29 5.762617e+00 -5.171001e-01 -2.745475e-02 5.785836e+00 1.464711e+01 -1.314338e+00 -6.978303e-02 1.470613e+01 > Electronic dipole moment: 30 6.781502e+00 -1.607267e-01 -4.144851e-03 6.783408e+00 1.723686e+01 -4.085265e-01 -1.053516e-02 1.724171e+01 > Electronic dipole moment: 31 6.782854e+00 -1.601793e-01 -4.117316e-03 6.784746e+00 1.724030e+01 -4.071353e-01 -1.046517e-02 1.724511e+01 > Electronic dipole moment: 32 6.096532e+00 -6.455288e-01 -2.468482e-03 6.130613e+00 1.549584e+01 -1.640771e+00 -6.274256e-03 1.558247e+01 > Electronic dipole moment: 33 5.962186e+00 7.495756e-01 3.739054e-03 6.009122e+00 1.515437e+01 1.905231e+00 9.503730e-03 1.527367e+01 > Electronic dipole moment: 34 5.406874e+00 -5.742967e-01 -2.957977e-02 5.437369e+00 1.374291e+01 -1.459717e+00 -7.518430e-02 1.382042e+01 > Electronic dipole moment: 35 5.413969e+00 -5.744712e-01 -2.915204e-02 5.444441e+00 1.376094e+01 -1.460160e+00 -7.409710e-02 1.383839e+01 > Electronic dipole moment: 36 5.811555e+00 -6.652413e-01 -8.939009e-04 5.849506e+00 1.477150e+01 -1.690875e+00 -2.272070e-03 1.486796e+01 > Electronic dipole moment: 37 5.818734e+00 -6.672570e-01 1.845645e-04 5.856868e+00 1.478975e+01 -1.695999e+00 4.691163e-04 1.488668e+01 > Electronic dipole moment: 38 5.679475e+00 8.248467e-01 6.244922e-03 5.739063e+00 1.443579e+01 2.096552e+00 1.587301e-02 1.458725e+01 > Electronic dipole moment: 39 5.687895e+00 8.251889e-01 6.650335e-03 5.747446e+00 1.445719e+01 2.097421e+00 1.690347e-02 1.460855e+01 > Electronic dipole moment: 40 6.124688e+00 -5.442352e-01 -2.733086e-02 6.148881e+00 1.556741e+01 -1.383308e+00 -6.946814e-02 1.562890e+01 > Electronic dipole moment: 41 6.453224e+00 -6.586950e-01 -8.834977e-04 6.486754e+00 1.640246e+01 -1.674236e+00 -2.245628e-03 1.648769e+01 > Electronic dipole moment: 42 6.332648e+00 7.448720e-01 5.118691e-03 6.376307e+00 1.609599e+01 1.893276e+00 1.301042e-02 1.620696e+01 > Electronic dipole moment: 43 7.446187e+00 -1.632279e-01 3.148157e-03 7.447976e+00 1.892632e+01 -4.148841e-01 8.001818e-03 1.893087e+01 > Electronic dipole moment: 44 7.508238e+00 -1.745822e-01 -7.570626e-03 7.510271e+00 1.908404e+01 -4.437437e-01 -1.924262e-02 1.908921e+01 > Electronic dipole moment: 45 7.507329e+00 -1.755362e-01 -2.241115e-03 7.509382e+00 1.908173e+01 -4.461686e-01 -5.696347e-03 1.908695e+01 > Electronic dipole moment: 46 5.395095e+00 -3.209922e-01 -4.727680e-02 5.404843e+00 1.371297e+01 -8.158809e-01 -1.201657e-01 1.373774e+01 > Electronic dipole moment: 47 5.757049e+00 -5.828269e-01 -2.969967e-02 5.786551e+00 1.463296e+01 -1.481398e+00 -7.548904e-02 1.470795e+01 > Electronic dipole moment: 48 6.162041e+00 -6.773973e-01 -7.230367e-04 6.199162e+00 1.566235e+01 -1.721772e+00 -1.837776e-03 1.575670e+01 > Electronic dipole moment: 49 6.032721e+00 8.142622e-01 6.033972e-03 6.087428e+00 1.533365e+01 2.069648e+00 1.533683e-02 1.547270e+01 < Transition dipole moment: 0 -> 1 -1.340353e-01 -2.095581e-01 -7.183817e-02 2.589223e-01 -3.406838e-01 -5.326436e-01 -1.825944e-01 6.581150e-01 < Transition dipole moment: 0 -> 2 -3.072465e-02 -4.936005e-02 -1.306616e+00 1.307909e+00 -7.809428e-02 -1.254608e-01 -3.321088e+00 3.324374e+00 < Transition dipole moment: 0 -> 3 1.621862e-01 1.296341e+00 -6.155722e-02 1.307896e+00 4.122364e-01 3.294970e+00 -1.564629e-01 3.324342e+00 < Transition dipole moment: 0 -> 4 -4.549129e-03 -4.972460e-02 -8.562466e-02 9.912020e-02 -1.156273e-02 -1.263874e-01 -2.176362e-01 2.519385e-01 < Transition dipole moment: 0 -> 5 -1.584276e-02 1.014006e-02 1.052440e-02 2.155405e-02 -4.026829e-02 2.577348e-02 2.675037e-02 5.478494e-02 < Transition dipole moment: 0 -> 6 1.809812e-02 5.273662e-03 7.165223e-03 2.016666e-02 4.600085e-02 1.340432e-02 1.821218e-02 5.125854e-02 < Transition dipole moment: 0 -> 7 1.637826e+00 -2.181814e-01 -4.612796e-02 1.652938e+00 4.162938e+00 -5.545618e-01 -1.172456e-01 4.201350e+00 < Transition dipole moment: 0 -> 8 1.831084e-02 -2.554728e-02 5.820818e-01 5.829298e-01 4.654153e-02 -6.493473e-02 1.479505e+00 1.481660e+00 < Transition dipole moment: 0 -> 9 2.929608e-02 1.103850e-01 6.349834e-01 6.451721e-01 7.446322e-02 2.805707e-01 1.613967e+00 1.639864e+00 < Transition dipole moment: 0 -> 10 -9.866396e-02 -7.837530e-01 5.942040e-02 7.921705e-01 -2.507788e-01 -1.992102e+00 1.510316e-01 2.013497e+00 < Transition dipole moment: 0 -> 11 2.075445e-02 3.471449e-01 -4.737985e-02 3.509774e-01 5.275257e-02 8.823544e-01 -1.204276e-01 8.920958e-01 < Transition dipole moment: 0 -> 12 9.124343e-03 4.694121e-02 3.982578e-01 4.011184e-01 2.319177e-02 1.193127e-01 1.012271e+00 1.019542e+00 < Transition dipole moment: 0 -> 13 7.501430e-04 7.859579e-03 -6.024435e-02 6.075951e-02 1.906674e-03 1.997706e-02 -1.531259e-01 1.544353e-01 < Transition dipole moment: 0 -> 14 -5.875530e-03 2.029506e-02 -8.194870e-03 2.266202e-02 -1.493411e-02 5.158490e-02 -2.082929e-02 5.760112e-02 < Transition dipole moment: 0 -> 15 -2.890657e-03 -1.905394e-04 9.715054e-03 1.013777e-02 -7.347318e-03 -4.843030e-04 2.469321e-02 2.576766e-02 < Transition dipole moment: 0 -> 16 7.756712e-03 -5.576285e-02 -9.800285e-02 1.130231e-01 1.971560e-02 -1.417350e-01 -2.490985e-01 2.872761e-01 < Transition dipole moment: 0 -> 17 1.564573e-02 -2.718643e-02 -6.099582e-01 6.107642e-01 3.976748e-02 -6.910103e-02 -1.550359e+00 1.552408e+00 < Transition dipole moment: 0 -> 18 3.668559e-02 -6.817286e-01 5.051483e-02 6.845813e-01 9.324548e-02 -1.732782e+00 1.283959e-01 1.740032e+00 < Transition dipole moment: 0 -> 19 -9.222796e-03 -4.013650e-02 -3.694062e-02 5.532276e-02 -2.344201e-02 -1.020168e-01 -9.389370e-02 1.406165e-01 < Transition dipole moment: 0 -> 20 -1.344228e-01 -1.713323e-02 -2.222405e-02 1.373206e-01 -3.416688e-01 -4.354833e-02 -5.648790e-02 3.490343e-01 < Transition dipole moment: 0 -> 21 3.684586e-01 9.549784e-02 1.503402e-02 3.809299e-01 9.365285e-01 2.427313e-01 3.821267e-02 9.682275e-01 < Transition dipole moment: 0 -> 22 -1.032460e-02 -6.823744e-03 -8.235755e-03 1.486569e-02 -2.624253e-02 -1.734423e-02 -2.093321e-02 3.778481e-02 < Transition dipole moment: 0 -> 23 -1.292953e-02 3.126659e-03 -2.502147e-03 1.353549e-02 -3.286361e-02 7.947175e-03 -6.359825e-03 3.440380e-02 < Transition dipole moment: 0 -> 24 -4.809895e-03 3.784798e-02 7.291069e-01 7.301045e-01 -1.222554e-02 9.619999e-02 1.853205e+00 1.855741e+00 < Transition dipole moment: 0 -> 25 -1.433803e-03 2.732771e-02 -7.447553e-02 7.934396e-02 -3.644364e-03 6.946013e-02 -1.892979e-01 2.016723e-01 < Transition dipole moment: 0 -> 26 -1.564092e-04 6.800298e-01 -9.086043e-03 6.800905e-01 -3.975526e-04 1.728464e+00 -2.309442e-02 1.728618e+00 < Transition dipole moment: 0 -> 27 -9.385135e-04 5.785870e-02 2.477682e-03 5.791933e-02 -2.385464e-03 1.470622e-01 6.297640e-03 1.472163e-01 < Transition dipole moment: 0 -> 28 -1.212280e-03 -2.430231e-02 3.027524e-02 3.884150e-02 -3.081309e-03 -6.177033e-02 7.695201e-02 9.872527e-02 < Transition dipole moment: 0 -> 29 3.575980e-03 -4.513131e-02 7.194006e-03 4.584078e-02 9.089237e-03 -1.147124e-01 1.828534e-02 1.165157e-01 < Transition dipole moment: 0 -> 30 1.441197e-03 -1.860083e-02 -2.995827e-02 3.529258e-02 3.663157e-03 -4.727861e-02 -7.614634e-02 8.970480e-02 < Transition dipole moment: 0 -> 31 5.077904e-02 -3.930122e-02 1.225601e-02 6.537053e-02 1.290675e-01 -9.989377e-02 3.115167e-02 1.661554e-01 < Transition dipole moment: 0 -> 32 2.582769e-02 -2.137625e-02 1.884148e-02 3.845796e-02 6.564746e-02 -5.433302e-02 4.789026e-02 9.775041e-02 < Transition dipole moment: 0 -> 33 -1.640064e-03 -3.441107e-02 8.572589e-02 9.238907e-02 -4.168628e-03 -8.746424e-02 2.178935e-01 2.348296e-01 < Transition dipole moment: 0 -> 34 4.463283e-03 1.490670e-01 -3.865713e-01 4.143408e-01 1.134454e-02 3.788907e-01 -9.825665e-01 1.053149e+00 < Transition dipole moment: 0 -> 35 -9.413619e-03 -4.001995e-01 -1.379597e-01 4.234160e-01 -2.392704e-02 -1.017206e+00 -3.506585e-01 1.076216e+00 < Transition dipole moment: 0 -> 36 -3.917131e-02 -8.582583e-04 -1.266631e-03 3.920118e-02 -9.956356e-02 -2.181475e-03 -3.219456e-03 9.963948e-02 < Transition dipole moment: 0 -> 37 1.133638e+00 -1.796536e-02 -3.831389e-04 1.133780e+00 2.881421e+00 -4.566339e-02 -9.738423e-04 2.881783e+00 < Transition dipole moment: 0 -> 38 -8.993912e-02 3.500074e-03 1.002397e-02 9.056366e-02 -2.286025e-01 8.896303e-03 2.547840e-02 2.301899e-01 < Transition dipole moment: 0 -> 39 -6.748190e-02 4.326957e-03 1.928691e-03 6.764799e-02 -1.715219e-01 1.099803e-02 4.902246e-03 1.719441e-01 < Transition dipole moment: 0 -> 40 -5.063326e-03 4.548029e-03 1.931794e-03 7.074861e-03 -1.286969e-02 1.155994e-02 4.910131e-03 1.798251e-02 < Transition dipole moment: 0 -> 41 1.997290e-02 -1.517235e-03 -7.305944e-02 7.575553e-02 5.076605e-02 -3.856427e-03 -1.856986e-01 1.925514e-01 < Transition dipole moment: 0 -> 42 6.241737e-02 -8.617332e-02 2.708448e-03 1.064383e-01 1.586492e-01 -2.190308e-01 6.884190e-03 2.705391e-01 < Transition dipole moment: 0 -> 43 1.151392e+00 -1.245690e-02 3.548968e-03 1.151465e+00 2.926546e+00 -3.166228e-02 9.020578e-03 2.926732e+00 < Transition dipole moment: 0 -> 44 1.805696e-02 3.725866e-04 -1.132685e-02 2.131877e-02 4.589622e-02 9.470209e-04 -2.878999e-02 5.418693e-02 < Transition dipole moment: 0 -> 45 -7.090514e-02 -3.192753e-02 -3.060402e-01 3.157650e-01 -1.802229e-01 -8.115170e-02 -7.778768e-01 8.025946e-01 < Transition dipole moment: 0 -> 46 -2.879698e-01 -2.794646e-01 3.249599e-02 4.025954e-01 -7.319463e-01 -7.103284e-01 8.259659e-02 1.023296e+00 < Transition dipole moment: 0 -> 47 -8.011566e-01 9.601106e-02 1.158386e-02 8.069723e-01 -2.036337e+00 2.440358e-01 2.944325e-02 2.051119e+00 < Transition dipole moment: 0 -> 48 -5.557716e-04 -6.381187e-03 -1.086330e-02 1.261109e-02 -1.412631e-03 -1.621936e-02 -2.761175e-02 3.205420e-02 < Transition dipole moment: 0 -> 49 -2.686288e-03 5.691847e-03 -4.731323e-03 7.873924e-03 -6.827864e-03 1.446724e-02 -1.202583e-02 2.001352e-02 > Transition dipole moment: 0 -> 1 -1.501553e-03 2.550140e-05 -1.467463e-06 1.501770e-03 -3.816568e-03 6.481811e-05 -3.729920e-06 3.817120e-03 > Transition dipole moment: 0 -> 2 -3.334207e-02 5.207392e-04 -2.593133e-04 3.334714e-02 -8.474710e-02 1.323587e-03 -6.591087e-04 8.476000e-02 > Transition dipole moment: 0 -> 3 -9.937350e-03 -9.367936e-05 -4.215981e-03 1.079510e-02 -2.525823e-02 -2.381092e-04 -1.071596e-02 2.743841e-02 > Transition dipole moment: 0 -> 4 -1.105008e+00 1.935695e-02 -4.559669e-03 1.105187e+00 -2.808650e+00 4.920046e-02 -1.158953e-02 2.809105e+00 > Transition dipole moment: 0 -> 5 4.483902e-02 -8.466985e-02 -1.307499e-01 1.620958e-01 1.139695e-01 -2.152093e-01 -3.323332e-01 4.120066e-01 > Transition dipole moment: 0 -> 6 3.903898e-02 -1.350888e-01 7.531733e-02 1.595171e-01 9.922720e-02 -3.433615e-01 1.914376e-01 4.054522e-01 > Transition dipole moment: 0 -> 7 -2.619196e-02 5.593094e-04 -1.286886e-03 2.622952e-02 -6.657333e-02 1.421623e-03 -3.270939e-03 6.666880e-02 > Transition dipole moment: 0 -> 8 -1.012628e-01 9.669419e-04 8.312971e-04 1.012708e-01 -2.573844e-01 2.457722e-03 2.112947e-03 2.574048e-01 > Transition dipole moment: 0 -> 9 3.538781e-02 1.331586e-04 -9.692499e-04 3.540133e-02 8.994686e-02 3.384556e-04 -2.463588e-03 8.998122e-02 > Transition dipole moment: 0 -> 10 1.189268e-03 -2.088828e-03 -9.135175e-03 9.446109e-03 3.022818e-03 -5.309274e-03 -2.321930e-02 2.400962e-02 > Transition dipole moment: 0 -> 11 4.621859e-03 -7.315352e-03 2.688813e-03 9.061217e-03 1.174759e-02 -1.859377e-02 6.834281e-03 2.303132e-02 > Transition dipole moment: 0 -> 12 -1.910454e-03 -2.406816e-03 -4.536288e-02 4.546684e-02 -4.855890e-03 -6.117518e-03 -1.153010e-01 1.155652e-01 > Transition dipole moment: 0 -> 13 1.313269e-01 6.614352e-01 -2.674962e-02 6.748769e-01 3.337997e-01 1.681201e+00 -6.799078e-02 1.715366e+00 > Transition dipole moment: 0 -> 14 3.278741e-03 6.305715e-02 -6.413779e-03 6.346724e-02 8.333730e-03 1.602753e-01 -1.630220e-02 1.613177e-01 > Transition dipole moment: 0 -> 15 -5.584799e-03 1.354557e-01 -2.933079e-03 1.356025e-01 -1.419514e-02 3.442942e-01 -7.455146e-03 3.446673e-01 > Transition dipole moment: 0 -> 16 1.963599e-02 -8.169084e-03 1.991577e-02 2.913665e-02 4.990973e-02 -2.076375e-02 5.062085e-02 7.405798e-02 > Transition dipole moment: 0 -> 17 -2.821949e-02 7.729981e-03 2.689341e-02 3.974100e-02 -7.172680e-02 1.964766e-02 6.835623e-02 1.010116e-01 > Transition dipole moment: 0 -> 18 9.937907e-03 -3.268924e-03 6.929706e-03 1.254865e-02 2.525964e-02 -8.308778e-03 1.761356e-02 3.189550e-02 > Transition dipole moment: 0 -> 19 1.181040e-02 -5.385248e-03 2.483362e-02 2.802134e-02 3.001904e-02 -1.368794e-02 6.312079e-02 7.122315e-02 > Transition dipole moment: 0 -> 20 -1.277356e-01 2.569606e-01 -8.408305e-02 2.990235e-01 -3.246717e-01 6.531287e-01 -2.137178e-01 7.600422e-01 > Transition dipole moment: 0 -> 21 -6.355879e-02 8.217968e-02 2.594707e-01 2.794965e-01 -1.615504e-01 2.088799e-01 6.595090e-01 7.104093e-01 > Transition dipole moment: 0 -> 22 4.412361e-01 -1.092845e-01 -8.511369e-03 4.546481e-01 1.121511e+00 -2.777735e-01 -2.163375e-02 1.155600e+00 > Transition dipole moment: 0 -> 23 -2.884456e-03 -2.022512e-03 1.390714e-01 1.391161e-01 -7.331558e-03 -5.140714e-03 3.534844e-01 3.535978e-01 > Transition dipole moment: 0 -> 24 -2.142720e-02 4.633888e-03 5.284870e-02 5.721523e-02 -5.446251e-02 1.177817e-02 1.343280e-01 1.454266e-01 > Transition dipole moment: 0 -> 25 1.268474e-02 -8.750290e-02 -4.827815e-03 8.854924e-02 3.224140e-02 -2.224102e-01 -1.227108e-02 2.250698e-01 > Transition dipole moment: 0 -> 26 2.963871e-01 -1.222370e-01 -9.776204e-03 3.207535e-01 7.533411e-01 -3.106956e-01 -2.484864e-02 8.152742e-01 > Transition dipole moment: 0 -> 27 6.534698e-02 1.952530e-02 1.925534e-03 6.822883e-02 1.660955e-01 4.962838e-02 4.894220e-03 1.734204e-01 > Transition dipole moment: 0 -> 28 4.233647e-03 -3.196707e-03 -8.192265e-02 8.209423e-02 1.076086e-02 -8.125221e-03 -2.082266e-01 2.086628e-01 > Transition dipole moment: 0 -> 29 3.166241e-01 -1.195730e-02 4.823888e-03 3.168865e-01 8.047784e-01 -3.039244e-02 1.226110e-02 8.054454e-01 > Transition dipole moment: 0 -> 30 3.515519e-02 -4.002841e-03 -5.114254e-03 3.575005e-02 8.935561e-02 -1.017421e-02 -1.299914e-02 9.086758e-02 > Transition dipole moment: 0 -> 31 3.260748e-02 -2.578835e-03 6.445121e-03 3.333823e-02 8.287995e-02 -6.554745e-03 1.638187e-02 8.473734e-02 > Transition dipole moment: 0 -> 32 -6.226524e-03 1.579065e-04 8.174553e-02 8.198248e-02 -1.582625e-02 4.013584e-04 2.077765e-01 2.083787e-01 > Transition dipole moment: 0 -> 33 6.765979e-02 -7.035456e-02 -5.502847e-04 9.761103e-02 1.719741e-01 -1.788235e-01 -1.398684e-03 2.481025e-01 > Transition dipole moment: 0 -> 34 -5.475345e-04 5.183175e-03 -1.221745e-01 1.222856e-01 -1.391694e-03 1.317432e-02 -3.105366e-01 3.108190e-01 > Transition dipole moment: 0 -> 35 1.899485e-02 3.769822e-02 2.249490e-02 4.783284e-02 4.828010e-02 9.581934e-02 5.717634e-02 1.215790e-01 > Transition dipole moment: 0 -> 36 -6.965185e-02 -2.874203e-02 4.433104e-03 7.547938e-02 -1.770374e-01 -7.305498e-02 1.126783e-02 1.918495e-01 > Transition dipole moment: 0 -> 37 1.873343e-02 6.850172e-03 1.492389e-02 2.491162e-02 4.761564e-02 1.741140e-02 3.793276e-02 6.331904e-02 > Transition dipole moment: 0 -> 38 -7.191949e-03 3.206337e-03 4.330456e-03 8.986522e-03 -1.828012e-02 8.149698e-03 1.100692e-02 2.284147e-02 > Transition dipole moment: 0 -> 39 -3.138693e-02 1.849571e-02 -1.520138e-04 3.643150e-02 -7.977765e-02 4.701140e-02 -3.863807e-04 9.259965e-02 > Transition dipole moment: 0 -> 40 -6.744110e-01 -5.139958e-02 7.179120e-03 6.764050e-01 -1.714182e+00 -1.306447e-01 1.824751e-02 1.719250e+00 > Transition dipole moment: 0 -> 41 1.834364e-02 -1.438883e-03 -2.069529e-01 2.077692e-01 4.662490e-02 -3.657277e-03 -5.260219e-01 5.280969e-01 > Transition dipole moment: 0 -> 42 -2.404207e-01 3.051839e-01 -8.485817e-04 3.885100e-01 -6.110886e-01 7.757001e-01 -2.156880e-03 9.874941e-01 > Transition dipole moment: 0 -> 43 3.943799e-01 -1.934486e-02 -5.428908e-03 3.948913e-01 1.002414e+00 -4.916974e-02 -1.379891e-02 1.003714e+00 > Transition dipole moment: 0 -> 44 -3.838150e-03 2.743361e-02 1.475894e-01 1.501664e-01 -9.755605e-03 6.972930e-02 3.751348e-01 3.816851e-01 > Transition dipole moment: 0 -> 45 -9.075865e-03 1.480214e-01 -3.750829e-02 1.529692e-01 -2.306855e-02 3.762330e-01 -9.533657e-02 3.888091e-01 > Transition dipole moment: 0 -> 46 1.401735e-02 1.515256e-02 5.042805e-01 5.047028e-01 3.562855e-02 3.851398e-02 1.281754e+00 1.282827e+00 > Transition dipole moment: 0 -> 47 -4.301710e-01 -3.887729e-02 2.781503e-03 4.319331e-01 -1.093386e+00 -9.881623e-02 7.069878e-03 1.097865e+00 > Transition dipole moment: 0 -> 48 1.147691e-02 -8.866034e-04 -1.484080e-01 1.488538e-01 2.917140e-02 -2.253522e-03 -3.772156e-01 3.783486e-01 > Transition dipole moment: 0 -> 49 -1.227464e-01 2.086076e-01 -2.437840e-03 2.420532e-01 -3.119903e-01 5.302277e-01 -6.196373e-03 6.152380e-01 < Core kinetic: 1.219377e-05 3.318121e-04 < Core repulsion: 2.185232e+01 5.946368e+02 > Core kinetic: 1.874187e-02 5.099963e-01 > Core repulsion: 2.182539e+01 5.939037e+02 < (inc. core rep.): -1.202048e+01 -3.270966e+02 < Total: -1.202047e+01 -3.270963e+02 < Error: -1.159956e-07 -3.156427e-06 > (inc. core rep.): 3.782288e+00 1.029221e+02 > Total: 3.801030e+00 1.034321e+02 > Error: 1.489568e-02 4.053354e-01 < Atom coordinates: 0 C 3.771198e-05 3.777438e-02 -2.448783e-06 1.995632e-05 1.998934e-02 -1.295840e-06 < Atom coordinates: 1 C 2.822832e+00 -2.833345e-02 3.780030e-03 1.493778e+00 -1.499341e-02 2.000306e-03 < Atom coordinates: 2 H -6.615229e-01 1.967530e+00 1.883311e-03 -3.500628e-01 1.041172e+00 9.966052e-04 < Atom coordinates: 3 H -6.956702e-01 -9.835628e-01 -1.738493e+00 -3.681328e-01 -5.204790e-01 -9.199708e-01 < Atom coordinates: 4 H -6.992724e-01 -9.841531e-01 1.703748e+00 -3.700390e-01 -5.207914e-01 9.015848e-01 < Atom coordinates: 5 H 3.499673e+00 9.826517e-01 -1.702084e+00 1.851947e+00 5.199969e-01 -9.007039e-01 < Atom coordinates: 6 H 3.458307e+00 9.902116e-01 1.719660e+00 1.830057e+00 5.239974e-01 9.100049e-01 < Atom coordinates: 7 H 3.514985e+00 -1.965593e+00 3.607936e-07 1.860050e+00 -1.040147e+00 1.909237e-07 > Atom coordinates: 0 C -1.078857e-05 3.782622e-02 -1.191972e-06 -5.709068e-06 2.001677e-02 -6.307646e-07 > Atom coordinates: 1 C 2.823100e+00 -2.835847e-02 3.779240e-03 1.493920e+00 -1.500666e-02 1.999888e-03 > Atom coordinates: 2 H -6.645414e-01 1.971228e+00 1.873043e-03 -3.516602e-01 1.043129e+00 9.911715e-04 > Atom coordinates: 3 H -6.988333e-01 -9.856315e-01 -1.741541e+00 -3.698067e-01 -5.215737e-01 -9.215838e-01 > Atom coordinates: 4 H -7.024790e-01 -9.862664e-01 1.706771e+00 -3.717359e-01 -5.219097e-01 9.031842e-01 > Atom coordinates: 5 H 3.501955e+00 9.856994e-01 -1.707160e+00 1.853155e+00 5.216096e-01 -9.033904e-01 > Atom coordinates: 6 H 3.460466e+00 9.932787e-01 1.724773e+00 1.831200e+00 5.256204e-01 9.127104e-01 > Atom coordinates: 7 H 3.517317e+00 -1.971544e+00 -5.328067e-06 1.861284e+00 -1.043296e+00 -2.819491e-06 < Center of Mass: 1.409688e+00 4.008515e-03 9.965585e-04 7.459748e-01 2.121215e-03 5.273561e-04 > Center of Mass: 1.409688e+00 4.008511e-03 9.965585e-04 7.459748e-01 2.121213e-03 5.273560e-04 < Atom momenta: 0 C 3.194647e-03 -1.706089e-03 -2.076096e-04 2.661897e-01 -1.421576e-01 -1.729880e-02 < Atom momenta: 1 C -3.458992e-03 1.054058e-03 4.898677e-05 -2.882160e-01 8.782801e-02 4.081759e-03 < Atom momenta: 2 H -8.438019e-04 9.632788e-04 -4.550905e-05 -7.030868e-02 8.026395e-02 -3.791982e-03 < Atom momenta: 3 H -4.407304e-04 2.819891e-04 3.918495e-04 -3.672328e-02 2.349637e-02 3.265034e-02 < Atom momenta: 4 H -5.240698e-04 1.155957e-04 -2.036059e-04 -4.366743e-02 9.631858e-03 -1.696519e-02 < Atom momenta: 5 H 6.366409e-04 -4.228043e-05 -5.214662e-05 5.304727e-02 -3.522962e-03 -4.345049e-03 < Atom momenta: 6 H 7.652977e-04 -3.466620e-05 6.550998e-05 6.376743e-02 -2.888515e-03 5.458533e-03 < Atom momenta: 7 H 6.710090e-04 -6.318864e-04 2.524948e-06 5.591095e-02 -5.265111e-02 2.103880e-04 > Atom momenta: 0 C -8.896188e-04 2.688802e-03 -9.979654e-05 -7.412632e-02 2.240409e-01 -8.315416e-03 > Atom momenta: 1 C 1.922872e-02 -1.066767e-03 -1.806169e-05 1.602208e+00 -8.888694e-02 -1.504967e-03 > Atom momenta: 2 H -2.228439e-02 2.721084e-02 -1.182069e-04 -1.856817e+00 2.267308e+00 -9.849432e-03 > Atom momenta: 3 H -2.291082e-02 -1.440397e-02 -2.124372e-02 -1.909014e+00 -1.200192e+00 -1.770105e+00 > Atom momenta: 4 H -2.330281e-02 -1.488605e-02 2.124809e-02 -1.941676e+00 -1.240360e+00 1.770469e+00 > Atom momenta: 5 H 1.683574e-02 2.160241e-02 -3.610647e-02 1.402816e+00 1.799992e+00 -3.008524e+00 > Atom momenta: 6 H 1.609499e-02 2.174759e-02 3.637618e-02 1.341094e+00 1.812090e+00 3.030998e+00 > Atom momenta: 7 H 1.722819e-02 -4.289286e-02 -3.800950e-05 1.435516e+00 -3.573991e+00 -3.167092e-03 < Energy of MO: 0 occ -1.296572e+00 -3.528180e+01 < Energy of MO: 1 occ -8.489727e-01 -2.310191e+01 < Energy of MO: 2 occ -5.677289e-01 -1.544881e+01 < Energy of MO: 3 occ -5.624137e-01 -1.530418e+01 < Energy of MO: 4 occ -4.997497e-01 -1.359899e+01 < Energy of MO: 5 occ -4.380773e-01 -1.192079e+01 < Energy of MO: 6 occ -4.317393e-01 -1.174832e+01 < Energy of MO: 7 unocc 1.407236e-01 3.829314e+00 < Energy of MO: 8 unocc 1.509300e-01 4.107047e+00 < Energy of MO: 9 unocc 1.615397e-01 4.395755e+00 < Energy of MO: 10 unocc 1.658977e-01 4.514342e+00 < Energy of MO: 11 unocc 1.793072e-01 4.879236e+00 < Energy of MO: 12 unocc 1.903717e-01 5.180319e+00 < Energy of MO: 13 unocc 1.963417e-01 5.342773e+00 > Energy of MO: 0 occ -3.517206e+00 -9.570881e+01 > Energy of MO: 1 occ -3.068685e+00 -8.350383e+01 > Energy of MO: 2 occ -2.769616e+00 -7.536570e+01 > Energy of MO: 3 occ -2.767767e+00 -7.531538e+01 > Energy of MO: 4 occ -2.673369e+00 -7.274665e+01 > Energy of MO: 5 occ -2.608018e+00 -7.096834e+01 > Energy of MO: 6 occ -2.547862e+00 -6.933141e+01 > Energy of MO: 7 unocc -2.484944e+00 -6.761931e+01 > Energy of MO: 8 unocc -2.450481e+00 -6.668153e+01 > Energy of MO: 9 unocc -2.448559e+00 -6.662921e+01 > Energy of MO: 10 unocc -2.396637e+00 -6.521633e+01 > Energy of MO: 11 unocc -2.046644e+00 -5.569245e+01 > Energy of MO: 12 unocc -1.978164e+00 -5.382902e+01 > Energy of MO: 13 unocc -1.958989e+00 -5.330724e+01 < Electronic energy(SCF): -1.229908e+01 -3.346776e+02 > Electronic energy(SCF): 3.808315e+00 1.036304e+02 < Core repulsion energy: 2.185214e+01 5.946319e+02 > Core repulsion energy: 2.180434e+01 5.933311e+02 < Total Dipole moment(SCF): -1.954015e-02 -3.361142e-02 -1.465172e-02 4.154778e-02 -4.966612e-02 -8.543171e-02 -3.724097e-02 1.056039e-01 > Total Dipole moment(SCF): 6.777502e+00 -1.690878e-01 -1.807737e-02 6.779635e+00 1.722669e+01 -4.297785e-01 -4.594811e-02 1.723212e+01 < Electronic Dipole moment(SCF): 8.102830e-03 -2.238421e-02 -5.336749e-04 2.381163e-02 2.059534e-02 -5.689500e-02 -1.356466e-03 6.052313e-02 > Electronic Dipole moment(SCF): 6.808235e+00 -1.574828e-01 -3.952630e-03 6.810058e+00 1.730481e+01 -4.002814e-01 -1.004659e-02 1.730944e+01 < Core Dipole moment: -2.764298e-02 -1.122720e-02 -1.411805e-02 3.300763e-02 -7.026146e-02 -2.853671e-02 -3.588450e-02 8.389705e-02 > Core Dipole moment: -3.073381e-02 -1.160502e-02 -1.412474e-02 3.575964e-02 -7.811757e-02 -2.949703e-02 -3.590153e-02 9.089197e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.698763e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.685468e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.257620e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.740639e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.819700e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.837691e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.848852e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.337816e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -7.765887e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.551649e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Excitation energies: 1 2.785864e-01 7.580782e+00 -6.391395e-01 (6 -> 9) < Excitation energies: 2 2.791813e-01 7.596971e+00 9.099770e-01 (6 -> 7) < Excitation energies: 3 2.837315e-01 7.720788e+00 9.017335e-01 (5 -> 7) < Excitation energies: 4 2.901042e-01 7.894201e+00 8.681945e-01 (6 -> 8) < Excitation energies: 5 2.945310e-01 8.014661e+00 8.258180e-01 (5 -> 8) < Excitation energies: 6 3.063516e-01 8.336318e+00 5.971047e-01 (5 -> 13) < Excitation energies: 7 3.213212e-01 8.743666e+00 9.390096e-01 (4 -> 7) < Excitation energies: 8 3.312399e-01 9.013567e+00 7.350918e-01 (6 -> 10) < Excitation energies: 9 3.371127e-01 9.173378e+00 7.252373e-01 (6 -> 11) < Excitation energies: 10 3.403723e-01 9.262075e+00 8.915866e-01 (5 -> 11) < Excitation energies: 11 3.506913e-01 9.542873e+00 6.574176e-01 (5 -> 10) < Excitation energies: 12 3.544398e-01 9.644875e+00 -6.199745e-01 (5 -> 9) < Excitation energies: 13 3.572990e-01 9.722679e+00 7.044013e-01 (5 -> 12) < Excitation energies: 14 3.660039e-01 9.959554e+00 6.199205e-01 (6 -> 12) < Excitation energies: 15 3.672254e-01 9.992792e+00 6.634829e-01 (6 -> 13) < Excitation energies: 16 3.991905e-01 1.086261e+01 9.033115e-01 (4 -> 8) < Excitation energies: 17 4.017618e-01 1.093258e+01 9.525908e-01 (4 -> 9) < Excitation energies: 18 4.075214e-01 1.108931e+01 9.360190e-01 (4 -> 10) < Excitation energies: 19 4.146246e-01 1.128260e+01 9.605376e-01 (4 -> 12) < Excitation energies: 20 4.178674e-01 1.137084e+01 8.669145e-01 (4 -> 13) < Excitation energies: 21 4.190120e-01 1.140199e+01 8.272289e-01 (4 -> 11) < Excitation energies: 22 4.282028e-01 1.165208e+01 8.720522e-01 (3 -> 7) < Excitation energies: 23 4.341174e-01 1.181303e+01 8.508317e-01 (2 -> 7) < Excitation energies: 24 4.744123e-01 1.290952e+01 8.918844e-01 (3 -> 8) < Excitation energies: 25 4.769977e-01 1.297987e+01 8.697416e-01 (3 -> 9) < Excitation energies: 26 4.806588e-01 1.307950e+01 8.768296e-01 (2 -> 8) < Excitation energies: 27 4.827286e-01 1.313582e+01 8.719005e-01 (3 -> 10) < Excitation energies: 28 4.852430e-01 1.320424e+01 8.749634e-01 (2 -> 9) < Excitation energies: 29 4.895057e-01 1.332024e+01 8.844117e-01 (2 -> 10) < Excitation energies: 30 4.944463e-01 1.345468e+01 -8.750951e-01 (3 -> 11) < Excitation energies: 31 4.970186e-01 1.352467e+01 7.243160e-01 (3 -> 12) < Excitation energies: 32 4.978325e-01 1.354682e+01 8.227776e-01 (2 -> 11) < Excitation energies: 33 5.072959e-01 1.380433e+01 -7.404936e-01 (2 -> 12) < Excitation energies: 34 5.152214e-01 1.402000e+01 7.093920e-01 (3 -> 13) < Excitation energies: 35 5.155045e-01 1.402770e+01 -7.842037e-01 (2 -> 13) < Excitation energies: 36 7.253921e-01 1.973908e+01 9.894214e-01 (1 -> 7) < Excitation energies: 37 7.454535e-01 2.028498e+01 9.789500e-01 (1 -> 8) < Excitation energies: 38 7.498308e-01 2.040410e+01 9.842753e-01 (1 -> 9) < Excitation energies: 39 7.530798e-01 2.049251e+01 9.710538e-01 (1 -> 10) < Excitation energies: 40 7.742340e-01 2.106815e+01 9.738710e-01 (1 -> 11) < Excitation energies: 41 7.770301e-01 2.114423e+01 9.848195e-01 (1 -> 12) < Excitation energies: 42 7.811015e-01 2.125502e+01 9.831568e-01 (1 -> 13) < Excitation energies: 43 1.131928e+00 3.080158e+01 9.018757e-01 (0 -> 7) < Excitation energies: 44 1.188833e+00 3.235004e+01 9.883835e-01 (0 -> 8) < Excitation energies: 45 1.193207e+00 3.246907e+01 9.915019e-01 (0 -> 9) < Excitation energies: 46 1.196945e+00 3.257080e+01 9.814467e-01 (0 -> 10) < Excitation energies: 47 1.206703e+00 3.283633e+01 9.123720e-01 (0 -> 11) < Excitation energies: 48 1.218136e+00 3.314742e+01 9.936689e-01 (0 -> 12) < Excitation energies: 49 1.223444e+00 3.329187e+01 9.936169e-01 (0 -> 13) > Excitation energies: 1 -5.219240e-02 -1.420239e+00 1.322736e-03 (6 -> 7) > Excitation energies: 2 -3.360618e-02 -9.144780e-01 3.009666e-02 (6 -> 7) > Excitation energies: 3 -1.967418e-02 -5.353660e-01 3.112874e-02 (6 -> 8) > Excitation energies: 4 2.669214e-02 7.263360e-01 9.777908e-01 (6 -> 7) > Excitation energies: 5 5.917376e-02 1.610213e+00 9.246982e-01 (6 -> 8) > Excitation energies: 6 6.027940e-02 1.640299e+00 9.250494e-01 (6 -> 9) > Excitation energies: 7 9.536640e-02 2.595073e+00 2.006294e-02 (6 -> 7) > Excitation energies: 8 9.804977e-02 2.668091e+00 7.596223e-02 (6 -> 7) > Excitation energies: 9 1.585925e-01 4.315557e+00 8.468299e-02 (6 -> 11) > Excitation energies: 10 2.086879e-01 5.678731e+00 4.840096e-02 (6 -> 8) > Excitation energies: 11 2.102140e-01 5.720259e+00 4.993473e-02 (6 -> 9) > Excitation energies: 12 2.127977e-01 5.790567e+00 1.848982e-01 (6 -> 10) > Excitation energies: 13 2.677153e-01 7.284964e+00 9.278849e-01 (5 -> 11) > Excitation energies: 14 2.797601e-01 7.612721e+00 8.311822e-02 (5 -> 11) > Excitation energies: 15 2.827582e-01 7.694303e+00 1.682694e-01 (5 -> 11) > Excitation energies: 16 3.159515e-01 8.597546e+00 6.281300e-02 (5 -> 12) > Excitation energies: 17 3.178192e-01 8.648369e+00 7.905880e-02 (5 -> 12) > Excitation energies: 18 3.178711e-01 8.649781e+00 2.780312e-02 (5 -> 9) > Excitation energies: 19 3.197425e-01 8.700705e+00 8.408441e-02 (5 -> 12) > Excitation energies: 20 3.221729e-01 8.766840e+00 6.538660e-01 (5 -> 13) > Excitation energies: 21 3.230569e-01 8.790897e+00 8.986274e-01 (5 -> 12) > Excitation energies: 22 3.483888e-01 9.480217e+00 4.787917e-01 (6 -> 11) > Excitation energies: 23 3.682948e-01 1.002189e+01 9.039125e-01 (6 -> 12) > Excitation energies: 24 3.697412e-01 1.006125e+01 1.516742e-01 (6 -> 12) > Excitation energies: 25 3.868012e-01 1.052548e+01 8.868994e-01 (6 -> 13) > Excitation energies: 26 4.211465e-01 1.146007e+01 5.980432e-01 (6 -> 11) > Excitation energies: 27 5.117674e-01 1.392601e+01 2.721989e-01 (4 -> 11) > Excitation energies: 28 5.553491e-01 1.511194e+01 1.443793e-01 (4 -> 10) > Excitation energies: 29 5.782108e-01 1.573404e+01 9.247986e-01 (4 -> 11) > Excitation energies: 30 5.853904e-01 1.592941e+01 9.415791e-02 (4 -> 11) > Excitation energies: 31 5.863062e-01 1.595433e+01 8.733469e-02 (4 -> 11) > Excitation energies: 32 6.194697e-01 1.685676e+01 9.253592e-01 (4 -> 12) > Excitation energies: 33 6.364223e-01 1.731807e+01 9.280719e-01 (4 -> 13) > Excitation energies: 34 7.144438e-01 1.944116e+01 7.526460e-01 (3 -> 11) > Excitation energies: 35 7.197727e-01 1.958617e+01 7.514964e-01 (2 -> 11) > Excitation energies: 36 7.845859e-01 2.134984e+01 8.049888e-01 (3 -> 12) > Excitation energies: 37 7.881764e-01 2.144754e+01 8.039340e-01 (2 -> 12) > Excitation energies: 38 8.018467e-01 2.181953e+01 7.465996e-01 (3 -> 13) > Excitation energies: 39 8.074610e-01 2.197231e+01 7.452757e-01 (2 -> 13) > Excitation energies: 40 9.004872e-01 2.450370e+01 9.453264e-01 (1 -> 11) > Excitation energies: 41 9.351362e-01 2.544655e+01 9.471638e-01 (1 -> 12) > Excitation energies: 42 9.529033e-01 2.593003e+01 9.349078e-01 (1 -> 13) > Excitation energies: 43 1.005953e+00 2.737360e+01 9.732348e-01 (0 -> 7) > Excitation energies: 44 1.050332e+00 2.858121e+01 9.928558e-01 (0 -> 8) > Excitation energies: 45 1.052035e+00 2.862757e+01 9.951283e-01 (0 -> 9) > Excitation energies: 46 1.076051e+00 2.928106e+01 9.835958e-01 (0 -> 10) > Excitation energies: 47 1.423546e+00 3.873697e+01 9.857510e-01 (0 -> 11) > Excitation energies: 48 1.481352e+00 4.030997e+01 9.790578e-01 (0 -> 12) > Excitation energies: 49 1.499715e+00 4.080964e+01 9.779593e-01 (0 -> 13) < Total dipole moment: 0 -1.954015e-02 -3.361142e-02 -1.465172e-02 4.154778e-02 -4.966612e-02 -8.543171e-02 -3.724097e-02 1.056039e-01 < Total dipole moment: 1 -1.954157e-02 -2.151432e-02 3.891714e-03 2.932379e-02 -4.966973e-02 -5.468397e-02 9.891752e-03 7.453365e-02 < Total dipole moment: 2 -7.293272e-03 -3.591358e-02 -1.055962e-02 3.813768e-02 -1.853765e-02 -9.128324e-02 -2.683989e-02 9.693634e-02 < Total dipole moment: 3 -6.809853e-02 -3.933995e-02 -2.058071e-02 8.129334e-02 -1.730892e-01 -9.999220e-02 -5.231097e-02 2.066271e-01 < Total dipole moment: 4 4.241846e-02 -6.000852e-02 -3.944121e-02 8.340238e-02 1.078170e-01 -1.525265e-01 -1.002496e-01 2.119877e-01 < Total dipole moment: 5 -2.812597e-03 -5.830882e-02 -4.272713e-02 7.234249e-02 -7.148911e-03 -1.482063e-01 -1.086015e-01 1.838763e-01 < Total dipole moment: 6 4.814189e-03 -2.524830e-02 -1.304356e-02 2.882338e-02 1.223645e-02 -6.417478e-02 -3.315344e-02 7.326175e-02 < Total dipole moment: 7 -6.473876e-02 -5.227435e-02 -2.658490e-02 8.735258e-02 -1.645496e-01 -1.328682e-01 -6.757208e-02 2.220281e-01 < Total dipole moment: 8 2.771431e-02 -9.029298e-03 -4.497075e-03 2.949296e-02 7.044276e-02 -2.295019e-02 -1.143043e-02 7.496365e-02 < Total dipole moment: 9 -1.526703e-02 -3.266436e-02 6.189572e-03 3.658351e-02 -3.880493e-02 -8.302453e-02 1.573233e-02 9.298603e-02 < Total dipole moment: 10 -3.105995e-02 -3.273812e-02 -1.589970e-02 4.784668e-02 -7.894653e-02 -8.321201e-02 -4.041302e-02 1.216142e-01 < Total dipole moment: 11 -1.970678e-02 -1.381786e-02 2.836042e-03 2.423496e-02 -5.008964e-02 -3.512149e-02 7.208502e-03 6.159914e-02 < Total dipole moment: 12 -1.767200e-02 -2.051929e-02 7.393417e-03 2.807140e-02 -4.491775e-02 -5.215485e-02 1.879220e-02 7.135040e-02 < Total dipole moment: 13 2.142012e-02 -1.050545e-02 1.863897e-03 2.393032e-02 5.444453e-02 -2.670219e-02 4.737556e-03 6.082482e-02 < Total dipole moment: 14 2.362728e-02 -1.959901e-02 -8.844318e-03 3.194670e-02 6.005457e-02 -4.981573e-02 -2.248002e-02 8.120043e-02 < Total dipole moment: 15 2.885893e-02 -1.745724e-02 -4.322779e-03 3.400411e-02 7.335210e-02 -4.437188e-02 -1.098741e-02 8.642984e-02 < Total dipole moment: 16 1.509618e-03 -7.580841e-02 -5.727148e-02 9.502219e-02 3.837068e-03 -1.926858e-01 -1.455696e-01 2.415224e-01 < Total dipole moment: 17 -9.266387e-02 -5.471485e-02 1.623959e-02 1.088303e-01 -2.355281e-01 -1.390713e-01 4.127693e-02 2.766191e-01 < Total dipole moment: 18 6.337502e-03 -8.370572e-03 -2.996803e-02 3.175395e-02 1.610833e-02 -2.127588e-02 -7.617114e-02 8.071049e-02 < Total dipole moment: 19 3.440502e-02 -2.581336e-02 -8.536452e-03 4.385095e-02 8.744885e-02 -6.561103e-02 -2.169750e-02 1.114580e-01 < Total dipole moment: 20 -3.421191e-02 -2.993257e-02 -1.708051e-02 4.856087e-02 -8.695803e-02 -7.608103e-02 -4.341435e-02 1.234294e-01 < Total dipole moment: 21 -2.873701e-02 -4.020938e-02 -1.700134e-02 5.226524e-02 -7.304220e-02 -1.022021e-01 -4.321310e-02 1.328450e-01 < Total dipole moment: 22 -9.856972e-02 -5.747915e-02 -1.457834e-02 1.150320e-01 -2.505393e-01 -1.460975e-01 -3.705445e-02 2.923823e-01 < Total dipole moment: 23 -5.227421e-02 -2.925049e-02 -2.784628e-02 6.605755e-02 -1.328678e-01 -7.434735e-02 -7.077819e-02 1.679016e-01 < Total dipole moment: 24 -3.360095e-02 -8.217558e-02 -4.686902e-02 1.003920e-01 -8.540510e-02 -2.088695e-01 -1.191292e-01 2.551711e-01 < Total dipole moment: 25 -1.033988e-01 -5.058208e-02 2.062181e-02 1.169406e-01 -2.628136e-01 -1.285668e-01 5.241542e-02 2.972335e-01 < Total dipole moment: 26 -1.798655e-03 -5.862471e-02 -5.750865e-02 8.214218e-02 -4.571726e-03 -1.490092e-01 -1.461724e-01 2.087846e-01 < Total dipole moment: 27 -3.653976e-02 -1.674361e-02 -1.532160e-02 4.301458e-02 -9.287483e-02 -4.255801e-02 -3.894362e-02 1.093322e-01 < Total dipole moment: 28 -7.641884e-02 -3.143428e-02 9.178216e-03 8.313960e-02 -1.942374e-01 -7.989798e-02 2.332870e-02 2.113198e-01 < Total dipole moment: 29 -5.327940e-03 6.623687e-03 -2.602151e-02 2.737479e-02 -1.354228e-02 1.683574e-02 -6.614009e-02 6.957979e-02 < Total dipole moment: 30 -7.119836e-02 -5.232363e-02 -9.021794e-03 8.881645e-02 -1.809682e-01 -1.329934e-01 -2.293112e-02 2.257490e-01 < Total dipole moment: 31 -1.557450e-02 -2.676567e-02 -7.025310e-03 3.175407e-02 -3.958644e-02 -6.803155e-02 -1.785656e-02 8.071081e-02 < Total dipole moment: 32 -2.331496e-02 -2.724836e-02 -2.176063e-02 4.194742e-02 -5.926074e-02 -6.925843e-02 -5.531002e-02 1.066197e-01 < Total dipole moment: 33 -8.699020e-03 -1.574592e-02 -7.471207e-03 1.947886e-02 -2.211071e-02 -4.002215e-02 -1.898992e-02 4.951033e-02 < Total dipole moment: 34 -2.944720e-02 -2.209402e-02 -8.539725e-03 3.779167e-02 -7.484734e-02 -5.615740e-02 -2.170582e-02 9.605686e-02 < Total dipole moment: 35 -2.107257e-02 -1.304572e-02 -1.381677e-02 2.837511e-02 -5.356113e-02 -3.315891e-02 -3.511874e-02 7.212235e-02 < Total dipole moment: 36 -3.965060e-02 -5.006000e-02 -2.304228e-02 6.789050e-02 -1.007818e-01 -1.272399e-01 -5.856765e-02 1.725605e-01 < Total dipole moment: 37 3.107745e-02 -8.285539e-02 -6.237263e-02 1.082643e-01 7.899100e-02 -2.105974e-01 -1.585355e-01 2.751806e-01 < Total dipole moment: 38 -6.955246e-02 -5.144557e-02 2.311789e-02 8.954680e-02 -1.767848e-01 -1.307616e-01 5.875983e-02 2.276053e-01 < Total dipole moment: 39 3.990340e-02 -1.335110e-03 -2.596584e-02 4.762655e-02 1.014244e-01 -3.393512e-03 -6.599859e-02 1.210547e-01 < Total dipole moment: 40 3.911667e-03 -4.029084e-02 -1.353672e-02 4.268367e-02 9.942468e-03 -1.024091e-01 -3.440691e-02 1.084911e-01 < Total dipole moment: 41 6.894290e-02 -2.008336e-02 -3.028286e-03 7.187235e-02 1.752354e-01 -5.104681e-02 -7.697136e-03 1.826813e-01 < Total dipole moment: 42 -4.334433e-03 -2.307551e-02 -1.085233e-02 2.586580e-02 -1.101703e-02 -5.865211e-02 -2.758387e-02 6.574431e-02 < Total dipole moment: 43 -8.564813e-02 -7.401196e-02 -3.340488e-02 1.180223e-01 -2.176959e-01 -1.881197e-01 -8.490674e-02 2.999828e-01 < Total dipole moment: 44 -1.999648e-02 -1.097586e-01 -7.549073e-02 1.347059e-01 -5.082600e-02 -2.789787e-01 -1.918783e-01 3.423882e-01 < Total dipole moment: 45 -1.238610e-01 -7.798164e-02 1.156194e-02 1.468208e-01 -3.148233e-01 -1.982096e-01 2.938752e-02 3.731814e-01 < Total dipole moment: 46 -1.213685e-02 -2.692903e-02 -3.874018e-02 4.871629e-02 -3.084881e-02 -6.844679e-02 -9.846773e-02 1.238245e-01 < Total dipole moment: 47 -5.583105e-02 -6.873384e-02 -2.688684e-02 9.254377e-02 -1.419084e-01 -1.747040e-01 -6.833954e-02 2.352228e-01 < Total dipole moment: 48 1.817865e-02 -4.576205e-02 -1.527956e-02 5.155670e-02 4.620552e-02 -1.163155e-01 -3.883679e-02 1.310441e-01 < Total dipole moment: 49 -5.731818e-02 -4.923919e-02 -2.265052e-02 7.888547e-02 -1.456883e-01 -1.251536e-01 -5.757188e-02 2.005069e-01 > Total dipole moment: 0 6.777502e+00 -1.690878e-01 -1.807737e-02 6.779635e+00 1.722669e+01 -4.297785e-01 -4.594811e-02 1.723212e+01 > Total dipole moment: 1 6.777504e+00 -1.690878e-01 -1.807737e-02 6.779637e+00 1.722670e+01 -4.297785e-01 -4.594809e-02 1.723212e+01 > Total dipole moment: 2 6.778537e+00 -1.691008e-01 -1.807335e-02 6.780670e+00 1.722933e+01 -4.298115e-01 -4.593789e-02 1.723475e+01 > Total dipole moment: 3 6.778727e+00 -1.691206e-01 -1.808424e-02 6.780861e+00 1.722981e+01 -4.298617e-01 -4.596556e-02 1.723523e+01 > Total dipole moment: 4 7.867012e+00 -1.827354e-01 -1.381596e-02 7.869146e+00 1.999595e+01 -4.644672e-01 -3.511668e-02 2.000138e+01 > Total dipole moment: 5 7.918222e+00 -2.012857e-01 -2.477403e-02 7.920819e+00 2.012612e+01 -5.116174e-01 -6.296932e-02 2.013272e+01 > Total dipole moment: 6 7.912066e+00 -2.018867e-01 -2.089486e-02 7.914668e+00 2.011047e+01 -5.131449e-01 -5.310944e-02 2.011708e+01 > Total dipole moment: 7 6.777985e+00 -1.691165e-01 -1.807782e-02 6.780119e+00 1.722792e+01 -4.298513e-01 -4.594924e-02 1.723335e+01 > Total dipole moment: 8 6.784052e+00 -1.695056e-01 -1.807594e-02 6.786193e+00 1.724334e+01 -4.308404e-01 -4.594447e-02 1.724879e+01 > Total dipole moment: 9 6.773741e+00 -1.719340e-01 -1.828665e-02 6.775947e+00 1.721714e+01 -4.370127e-01 -4.648003e-02 1.722274e+01 > Total dipole moment: 10 6.780477e+00 -1.691770e-01 -1.809645e-02 6.782611e+00 1.723426e+01 -4.300053e-01 -4.599660e-02 1.723968e+01 > Total dipole moment: 11 6.780705e+00 -1.691953e-01 -1.808323e-02 6.782839e+00 1.723484e+01 -4.300516e-01 -4.596298e-02 1.724026e+01 > Total dipole moment: 12 6.742784e+00 -1.771571e-01 -1.971137e-02 6.745139e+00 1.713845e+01 -4.502884e-01 -5.010132e-02 1.714444e+01 > Total dipole moment: 13 6.653749e+00 -5.312457e-01 -4.016683e-02 6.675044e+00 1.691215e+01 -1.350292e+00 -1.020939e-01 1.696627e+01 > Total dipole moment: 14 6.776510e+00 -1.717986e-01 -1.825387e-02 6.778712e+00 1.722417e+01 -4.366686e-01 -4.639673e-02 1.722977e+01 > Total dipole moment: 15 6.774928e+00 -1.785509e-01 -1.877124e-02 6.777306e+00 1.722015e+01 -4.538312e-01 -4.771173e-02 1.722620e+01 > Total dipole moment: 16 6.779647e+00 -1.710895e-01 -1.806843e-02 6.781830e+00 1.723215e+01 -4.348663e-01 -4.592537e-02 1.723769e+01 > Total dipole moment: 17 6.779905e+00 -1.721669e-01 -1.807058e-02 6.782115e+00 1.723280e+01 -4.376047e-01 -4.593085e-02 1.723842e+01 > Total dipole moment: 18 6.778752e+00 -1.694034e-01 -1.808317e-02 6.780892e+00 1.722987e+01 -4.305807e-01 -4.596285e-02 1.723531e+01 > Total dipole moment: 19 6.780082e+00 -1.730132e-01 -1.806370e-02 6.782314e+00 1.723325e+01 -4.397557e-01 -4.591334e-02 1.723892e+01 > Total dipole moment: 20 6.575954e+00 9.820373e-02 -2.458377e-02 6.576733e+00 1.671441e+01 2.496090e-01 -6.248573e-02 1.671639e+01 > Total dipole moment: 21 6.914550e+00 -6.150682e-01 -1.593530e-02 6.941871e+00 1.757504e+01 -1.563348e+00 -4.050349e-02 1.764448e+01 > Total dipole moment: 22 6.638914e+00 -1.367712e-01 -2.380071e-02 6.640366e+00 1.687444e+01 -3.476379e-01 -6.049537e-02 1.687813e+01 > Total dipole moment: 23 6.568051e+00 -6.828493e-01 -1.810762e-02 6.603477e+00 1.669432e+01 -1.735630e+00 -4.602500e-02 1.678437e+01 > Total dipole moment: 24 6.767162e+00 -1.835001e-01 -1.840595e-02 6.769674e+00 1.720041e+01 -4.664107e-01 -4.678326e-02 1.720680e+01 > Total dipole moment: 25 6.470405e+00 7.627810e-01 -1.135394e-02 6.515221e+00 1.644613e+01 1.938796e+00 -2.885883e-02 1.656004e+01 > Total dipole moment: 26 6.340790e+00 -1.766015e-01 -3.334389e-02 6.343336e+00 1.611668e+01 -4.488762e-01 -8.475174e-02 1.612316e+01 > Total dipole moment: 27 6.684690e+00 -2.036803e-01 -2.059407e-02 6.687824e+00 1.699079e+01 -5.177037e-01 -5.234492e-02 1.699876e+01 > Total dipole moment: 28 6.725147e+00 -1.908532e-01 -1.906741e-02 6.727881e+00 1.709362e+01 -4.851006e-01 -4.846452e-02 1.710057e+01 > Total dipole moment: 29 5.747623e+00 -5.312226e-01 -4.210444e-02 5.772273e+00 1.460900e+01 -1.350233e+00 -1.070188e-01 1.467166e+01 > Total dipole moment: 30 6.766911e+00 -1.730699e-01 -1.834079e-02 6.769149e+00 1.719978e+01 -4.398999e-01 -4.661766e-02 1.720546e+01 > Total dipole moment: 31 6.768606e+00 -1.723838e-01 -1.830583e-02 6.770825e+00 1.720408e+01 -4.381559e-01 -4.652878e-02 1.720972e+01 > Total dipole moment: 32 6.083522e+00 -6.598363e-01 -1.646604e-02 6.119223e+00 1.546277e+01 -1.677137e+00 -4.185252e-02 1.555352e+01 > Total dipole moment: 33 5.949316e+00 7.409511e-01 -1.017358e-02 5.995288e+00 1.512166e+01 1.883310e+00 -2.585866e-02 1.523850e+01 > Total dipole moment: 34 5.387022e+00 -5.883275e-01 -4.428263e-02 5.419233e+00 1.369245e+01 -1.495380e+00 -1.125552e-01 1.377432e+01 > Total dipole moment: 35 5.394095e+00 -5.884966e-01 -4.385092e-02 5.426279e+00 1.371042e+01 -1.495810e+00 -1.114579e-01 1.379223e+01 > Total dipole moment: 36 5.793101e+00 -6.795540e-01 -1.485639e-02 5.832841e+00 1.472460e+01 -1.727254e+00 -3.776118e-02 1.482561e+01 > Total dipole moment: 37 5.800280e+00 -6.815521e-01 -1.377958e-02 5.840202e+00 1.474284e+01 -1.732333e+00 -3.502420e-02 1.484431e+01 > Total dipole moment: 38 5.661051e+00 8.166584e-01 -7.631072e-03 5.719658e+00 1.438896e+01 2.075739e+00 -1.939626e-02 1.453792e+01 > Total dipole moment: 39 5.669442e+00 8.170067e-01 -7.219806e-03 5.728012e+00 1.441029e+01 2.076624e+00 -1.835092e-02 1.455916e+01 > Total dipole moment: 40 6.104986e+00 -5.581701e-01 -4.198977e-02 6.130593e+00 1.551733e+01 -1.418727e+00 -1.067274e-01 1.558242e+01 > Total dipole moment: 41 6.434865e+00 -6.728251e-01 -1.485648e-02 6.469961e+00 1.635580e+01 -1.710151e+00 -3.776140e-02 1.644500e+01 > Total dipole moment: 42 6.314754e+00 7.366708e-01 -8.767301e-03 6.357584e+00 1.605051e+01 1.872431e+00 -2.228426e-02 1.615937e+01 > Total dipole moment: 43 7.434911e+00 -1.753510e-01 -1.106739e-02 7.436987e+00 1.889766e+01 -4.456980e-01 -2.813050e-02 1.890294e+01 > Total dipole moment: 44 7.493603e+00 -1.866626e-01 -2.175438e-02 7.495959e+00 1.904684e+01 -4.744490e-01 -5.529412e-02 1.905283e+01 > Total dipole moment: 45 7.491947e+00 -1.875392e-01 -1.642463e-02 7.494312e+00 1.904263e+01 -4.766771e-01 -4.174726e-02 1.904864e+01 > Total dipole moment: 46 5.381330e+00 -3.328391e-01 -6.155184e-02 5.391965e+00 1.367798e+01 -8.459927e-01 -1.564492e-01 1.370501e+01 > Total dipole moment: 47 5.737588e+00 -5.968739e-01 -4.440073e-02 5.768721e+00 1.458350e+01 -1.517102e+00 -1.128554e-01 1.466263e+01 > Total dipole moment: 48 6.144011e+00 -6.916986e-01 -1.468632e-02 6.182842e+00 1.561652e+01 -1.758123e+00 -3.732891e-02 1.571522e+01 > Total dipole moment: 49 6.014692e+00 8.060741e-01 -7.839761e-03 6.068471e+00 1.528783e+01 2.048836e+00 -1.992669e-02 1.542452e+01 < Electronic dipole moment: 0 8.102830e-03 -2.238421e-02 -5.336749e-04 2.381163e-02 2.059534e-02 -5.689500e-02 -1.356466e-03 6.052313e-02 < Electronic dipole moment: 1 8.101409e-03 -1.028712e-02 1.800976e-02 2.226677e-02 2.059173e-02 -2.614726e-02 4.577625e-02 5.659650e-02 < Electronic dipole moment: 2 2.034971e-02 -2.468638e-02 3.558423e-03 3.218991e-02 5.172381e-02 -6.274653e-02 9.044610e-03 8.181861e-02 < Electronic dipole moment: 3 -4.045555e-02 -2.811275e-02 -6.462668e-03 4.968646e-02 -1.028278e-01 -7.145549e-02 -1.642647e-02 1.262904e-01 < Electronic dipole moment: 4 7.006144e-02 -4.878131e-02 -2.532317e-02 8.904765e-02 1.780784e-01 -1.239898e-01 -6.436508e-02 2.263366e-01 < Electronic dipole moment: 5 2.483038e-02 -4.708161e-02 -2.860908e-02 6.042935e-02 6.311255e-02 -1.196696e-01 -7.271705e-02 1.535961e-01 < Electronic dipole moment: 6 3.245717e-02 -1.402109e-02 1.074481e-03 3.537250e-02 8.249791e-02 -3.563807e-02 2.731059e-03 8.990794e-02 < Electronic dipole moment: 7 -3.709578e-02 -4.104715e-02 -1.246685e-02 5.671321e-02 -9.428809e-02 -1.043315e-01 -3.168758e-02 1.441506e-01 < Electronic dipole moment: 8 5.535729e-02 2.197905e-03 9.620971e-03 5.623009e-02 1.407042e-01 5.586518e-03 2.445407e-02 1.429227e-01 < Electronic dipole moment: 9 1.237595e-02 -2.143715e-02 2.030762e-02 3.201742e-02 3.145653e-02 -5.448782e-02 5.161683e-02 8.138017e-02 < Electronic dipole moment: 10 -3.416968e-03 -2.151091e-02 -1.781655e-03 2.185336e-02 -8.685069e-03 -5.467530e-02 -4.528517e-03 5.554571e-02 < Electronic dipole moment: 11 7.936206e-03 -2.590653e-03 1.695409e-02 1.889804e-02 2.017183e-02 -6.584784e-03 4.309300e-02 4.803404e-02 < Electronic dipole moment: 12 9.970981e-03 -9.292091e-03 2.151146e-02 2.546579e-02 2.534371e-02 -2.361814e-02 5.467670e-02 6.472759e-02 < Electronic dipole moment: 13 4.906310e-02 7.217537e-04 1.598194e-02 5.160554e-02 1.247060e-01 1.834515e-03 4.062206e-02 1.311682e-01 < Electronic dipole moment: 14 5.127026e-02 -8.371808e-03 5.273728e-03 5.221627e-02 1.303160e-01 -2.127902e-02 1.340448e-02 1.327206e-01 < Electronic dipole moment: 15 5.650191e-02 -6.230035e-03 9.795267e-03 5.768212e-02 1.436136e-01 -1.583517e-02 2.489709e-02 1.466133e-01 < Electronic dipole moment: 16 2.915260e-02 -6.458121e-02 -4.315344e-02 8.296279e-02 7.409853e-02 -1.641491e-01 -1.096851e-01 2.108704e-01 < Electronic dipole moment: 17 -6.502089e-02 -4.348765e-02 3.035764e-02 8.390756e-02 -1.652667e-01 -1.105346e-01 7.716143e-02 2.132718e-01 < Electronic dipole moment: 18 3.398048e-02 2.856631e-03 -1.584998e-02 3.760393e-02 8.636979e-02 7.260834e-03 -4.028664e-02 9.557967e-02 < Electronic dipole moment: 19 6.204800e-02 -1.458616e-02 5.581593e-03 6.398331e-02 1.577103e-01 -3.707432e-02 1.418700e-02 1.626294e-01 < Electronic dipole moment: 20 -6.568932e-03 -1.870537e-02 -2.962469e-03 2.004540e-02 -1.669656e-02 -4.754432e-02 -7.529846e-03 5.095033e-02 < Electronic dipole moment: 21 -1.094027e-03 -2.898218e-02 -2.883294e-03 2.914579e-02 -2.780740e-03 -7.366537e-02 -7.328604e-03 7.408122e-02 < Electronic dipole moment: 22 -7.092674e-02 -4.625195e-02 -4.602954e-04 8.467619e-02 -1.802778e-01 -1.175607e-01 -1.169955e-03 2.152254e-01 < Electronic dipole moment: 23 -2.463123e-02 -1.802329e-02 -1.372823e-02 3.346641e-02 -6.260635e-02 -4.581064e-02 -3.489369e-02 8.506315e-02 < Electronic dipole moment: 24 -5.957964e-03 -7.094837e-02 -3.275097e-02 7.836961e-02 -1.514364e-02 -1.803328e-01 -8.324468e-02 1.991957e-01 < Electronic dipole moment: 25 -7.575581e-02 -3.935487e-02 3.473985e-02 9.216619e-02 -1.925521e-01 -1.000301e-01 8.829992e-02 2.342631e-01 < Electronic dipole moment: 26 2.584433e-02 -4.739751e-02 -4.339061e-02 6.926181e-02 6.568974e-02 -1.204725e-01 -1.102879e-01 1.760460e-01 < Electronic dipole moment: 27 -8.896782e-03 -5.516402e-03 -1.203550e-03 1.053717e-02 -2.261337e-02 -1.402130e-02 -3.059119e-03 2.678282e-02 < Electronic dipole moment: 28 -4.877586e-02 -2.020707e-02 2.329626e-02 5.770724e-02 -1.239759e-01 -5.136127e-02 5.921320e-02 1.466772e-01 < Electronic dipole moment: 29 2.231504e-02 1.785089e-02 -1.190346e-02 3.095655e-02 5.671919e-02 4.537245e-02 -3.025559e-02 7.868371e-02 < Electronic dipole moment: 30 -4.355538e-02 -4.109643e-02 5.096251e-03 6.009958e-02 -1.107068e-01 -1.044567e-01 1.295338e-02 1.527579e-01 < Electronic dipole moment: 31 1.206848e-02 -1.553846e-02 7.092735e-03 2.091409e-02 3.067502e-02 -3.949484e-02 1.802794e-02 5.315831e-02 < Electronic dipole moment: 32 4.328017e-03 -1.602115e-02 -7.642586e-03 1.827069e-02 1.100072e-02 -4.072172e-02 -1.942552e-02 4.643948e-02 < Electronic dipole moment: 33 1.894396e-02 -4.518718e-03 6.646839e-03 2.057846e-02 4.815076e-02 -1.148544e-02 1.689458e-02 5.230523e-02 < Electronic dipole moment: 34 -1.804223e-03 -1.086681e-02 5.578321e-03 1.234749e-02 -4.585879e-03 -2.762069e-02 1.417868e-02 3.138420e-02 < Electronic dipole moment: 35 6.570416e-03 -1.818513e-03 3.012728e-04 6.824084e-03 1.670033e-02 -4.622199e-03 7.657591e-04 1.734509e-02 < Electronic dipole moment: 36 -1.200762e-02 -3.883280e-02 -8.924237e-03 4.161503e-02 -3.052033e-02 -9.870314e-02 -2.268315e-02 1.057749e-01 < Electronic dipole moment: 37 5.872043e-02 -7.162819e-02 -4.825459e-02 1.044375e-01 1.492525e-01 -1.820607e-01 -1.226510e-01 2.654537e-01 < Electronic dipole moment: 38 -4.190948e-02 -4.021837e-02 3.723594e-02 6.899592e-02 -1.065233e-01 -1.022249e-01 9.464433e-02 1.753702e-01 < Electronic dipole moment: 39 6.754638e-02 9.892093e-03 -1.184779e-02 6.928735e-02 1.716858e-01 2.514320e-02 -3.011409e-02 1.761109e-01 < Electronic dipole moment: 40 3.155465e-02 -2.906363e-02 5.813286e-04 4.290371e-02 8.020393e-02 -7.387240e-02 1.477590e-03 1.090504e-01 < Electronic dipole moment: 41 9.658588e-02 -8.856154e-03 1.108976e-02 9.762298e-02 2.454969e-01 -2.251010e-02 2.818736e-02 2.481329e-01 < Electronic dipole moment: 42 2.330855e-02 -1.184831e-02 3.265718e-03 2.635025e-02 5.924443e-02 -3.011540e-02 8.300629e-03 6.697567e-02 < Electronic dipole moment: 43 -5.800515e-02 -6.278476e-02 -1.928683e-02 8.762708e-02 -1.474344e-01 -1.595830e-01 -4.902224e-02 2.227259e-01 < Electronic dipole moment: 44 7.646499e-03 -9.853143e-02 -6.137268e-02 1.163336e-01 1.943546e-02 -2.504420e-01 -1.559938e-01 2.956907e-01 < Electronic dipole moment: 45 -9.621802e-02 -6.675444e-02 2.567998e-02 1.198896e-01 -2.445619e-01 -1.696729e-01 6.527202e-02 3.047291e-01 < Electronic dipole moment: 46 1.550613e-02 -1.570183e-02 -2.462213e-02 3.306413e-02 3.941266e-02 -3.991008e-02 -6.258323e-02 8.404066e-02 < Electronic dipole moment: 47 -2.818807e-02 -5.750664e-02 -1.276879e-02 6.530408e-02 -7.164694e-02 -1.461673e-01 -3.245504e-02 1.659864e-01 < Electronic dipole moment: 48 4.582163e-02 -3.453484e-02 -1.161519e-03 5.739012e-02 1.164670e-01 -8.777883e-02 -2.952286e-03 1.458712e-01 < Electronic dipole moment: 49 -2.967520e-02 -3.801199e-02 -8.532470e-03 4.897276e-02 -7.542684e-02 -9.661686e-02 -2.168738e-02 1.244764e-01 > Electronic dipole moment: 0 6.808235e+00 -1.574828e-01 -3.952630e-03 6.810058e+00 1.730481e+01 -4.002814e-01 -1.004659e-02 1.730944e+01 > Electronic dipole moment: 1 6.808237e+00 -1.574828e-01 -3.952623e-03 6.810060e+00 1.730482e+01 -4.002815e-01 -1.004657e-02 1.730945e+01 > Electronic dipole moment: 2 6.809271e+00 -1.574958e-01 -3.948609e-03 6.811093e+00 1.730744e+01 -4.003145e-01 -1.003637e-02 1.731208e+01 > Electronic dipole moment: 3 6.809461e+00 -1.575155e-01 -3.959495e-03 6.811284e+00 1.730793e+01 -4.003646e-01 -1.006404e-02 1.731256e+01 > Electronic dipole moment: 4 7.897746e+00 -1.711304e-01 3.087831e-04 7.899600e+00 2.007407e+01 -4.349702e-01 7.848484e-04 2.007878e+01 > Electronic dipole moment: 5 7.948956e+00 -1.896807e-01 -1.064929e-02 7.951226e+00 2.020423e+01 -4.821204e-01 -2.706780e-02 2.021000e+01 > Electronic dipole moment: 6 7.942799e+00 -1.902817e-01 -6.770114e-03 7.945081e+00 2.018859e+01 -4.836479e-01 -1.720792e-02 2.019439e+01 > Electronic dipole moment: 7 6.808719e+00 -1.575115e-01 -3.953074e-03 6.810542e+00 1.730604e+01 -4.003543e-01 -1.004771e-02 1.731067e+01 > Electronic dipole moment: 8 6.814785e+00 -1.579006e-01 -3.951197e-03 6.816616e+00 1.732146e+01 -4.013433e-01 -1.004294e-02 1.732611e+01 > Electronic dipole moment: 9 6.804475e+00 -1.603290e-01 -4.161901e-03 6.806364e+00 1.729525e+01 -4.075157e-01 -1.057850e-02 1.730006e+01 > Electronic dipole moment: 10 6.811211e+00 -1.575720e-01 -3.971708e-03 6.813034e+00 1.731237e+01 -4.005082e-01 -1.009508e-02 1.731701e+01 > Electronic dipole moment: 11 6.811438e+00 -1.575903e-01 -3.958481e-03 6.813262e+00 1.731295e+01 -4.005546e-01 -1.006146e-02 1.731759e+01 > Electronic dipole moment: 12 6.773517e+00 -1.655520e-01 -5.586629e-03 6.775542e+00 1.721657e+01 -4.207914e-01 -1.419980e-02 1.722171e+01 > Electronic dipole moment: 13 6.684483e+00 -5.196406e-01 -2.604209e-02 6.704701e+00 1.699027e+01 -1.320795e+00 -6.619240e-02 1.704165e+01 > Electronic dipole moment: 14 6.807244e+00 -1.601936e-01 -4.129130e-03 6.809129e+00 1.730229e+01 -4.071715e-01 -1.049520e-02 1.730708e+01 > Electronic dipole moment: 15 6.805661e+00 -1.669459e-01 -4.646491e-03 6.807710e+00 1.729827e+01 -4.243342e-01 -1.181020e-02 1.730348e+01 > Electronic dipole moment: 16 6.810381e+00 -1.594845e-01 -3.943682e-03 6.812249e+00 1.731026e+01 -4.053693e-01 -1.002384e-02 1.731501e+01 > Electronic dipole moment: 17 6.810639e+00 -1.605619e-01 -3.945839e-03 6.812532e+00 1.731092e+01 -4.081076e-01 -1.002932e-02 1.731573e+01 > Electronic dipole moment: 18 6.809486e+00 -1.577984e-01 -3.958430e-03 6.811315e+00 1.730799e+01 -4.010836e-01 -1.006133e-02 1.731264e+01 > Electronic dipole moment: 19 6.810816e+00 -1.614081e-01 -3.938951e-03 6.812730e+00 1.731137e+01 -4.102586e-01 -1.001182e-02 1.731623e+01 > Electronic dipole moment: 20 6.606688e+00 1.098087e-01 -1.045903e-02 6.607609e+00 1.679253e+01 2.791061e-01 -2.658421e-02 1.679487e+01 > Electronic dipole moment: 21 6.945284e+00 -6.034632e-01 -1.810552e-03 6.971452e+00 1.765316e+01 -1.533851e+00 -4.601964e-03 1.771967e+01 > Electronic dipole moment: 22 6.669648e+00 -1.251662e-01 -9.675961e-03 6.670829e+00 1.695256e+01 -3.181408e-01 -2.459385e-02 1.695556e+01 > Electronic dipole moment: 23 6.598785e+00 -6.712443e-01 -3.982878e-03 6.632839e+00 1.677244e+01 -1.706133e+00 -1.012347e-02 1.685900e+01 > Electronic dipole moment: 24 6.797896e+00 -1.718950e-01 -4.281203e-03 6.800070e+00 1.727853e+01 -4.369137e-01 -1.088173e-02 1.728406e+01 > Electronic dipole moment: 25 6.501139e+00 7.743861e-01 2.770809e-03 6.547098e+00 1.652425e+01 1.968293e+00 7.042696e-03 1.664107e+01 > Electronic dipole moment: 26 6.371523e+00 -1.649964e-01 -1.921915e-02 6.373688e+00 1.619480e+01 -4.193792e-01 -4.885022e-02 1.620030e+01 > Electronic dipole moment: 27 6.715424e+00 -1.920752e-01 -6.469327e-03 6.718173e+00 1.706891e+01 -4.882066e-01 -1.644339e-02 1.707590e+01 > Electronic dipole moment: 28 6.755880e+00 -1.792482e-01 -4.942661e-03 6.758260e+00 1.717174e+01 -4.556036e-01 -1.256299e-02 1.717779e+01 > Electronic dipole moment: 29 5.778356e+00 -5.196176e-01 -2.797970e-02 5.801740e+00 1.468712e+01 -1.320736e+00 -7.111731e-02 1.474656e+01 > Electronic dipole moment: 30 6.797645e+00 -1.614649e-01 -4.216049e-03 6.799564e+00 1.727789e+01 -4.104028e-01 -1.071613e-02 1.728277e+01 > Electronic dipole moment: 31 6.799340e+00 -1.607787e-01 -4.181082e-03 6.801242e+00 1.728220e+01 -4.086589e-01 -1.062725e-02 1.728704e+01 > Electronic dipole moment: 32 6.114256e+00 -6.482313e-01 -2.341300e-03 6.148523e+00 1.554089e+01 -1.647640e+00 -5.950992e-03 1.562799e+01 > Electronic dipole moment: 33 5.980050e+00 7.525562e-01 3.951166e-03 6.027218e+00 1.519977e+01 1.912807e+00 1.004286e-02 1.531966e+01 > Electronic dipole moment: 34 5.417755e+00 -5.767224e-01 -3.015788e-02 5.448449e+00 1.377056e+01 -1.465883e+00 -7.665371e-02 1.384858e+01 > Electronic dipole moment: 35 5.424828e+00 -5.768916e-01 -2.972617e-02 5.455497e+00 1.378854e+01 -1.466312e+00 -7.555641e-02 1.386649e+01 > Electronic dipole moment: 36 5.823835e+00 -6.679490e-01 -7.316438e-04 5.862014e+00 1.480271e+01 -1.697757e+00 -1.859654e-03 1.489976e+01 > Electronic dipole moment: 37 5.831014e+00 -6.699470e-01 3.451650e-04 5.869374e+00 1.482096e+01 -1.702836e+00 8.773220e-04 1.491846e+01 > Electronic dipole moment: 38 5.691785e+00 8.282634e-01 6.493672e-03 5.751737e+00 1.446708e+01 2.105236e+00 1.650527e-02 1.461946e+01 > Electronic dipole moment: 39 5.700176e+00 8.286117e-01 6.904938e-03 5.760091e+00 1.448840e+01 2.106121e+00 1.755061e-02 1.464069e+01 > Electronic dipole moment: 40 6.135720e+00 -5.465651e-01 -2.786503e-02 6.160079e+00 1.559545e+01 -1.389230e+00 -7.082584e-02 1.565736e+01 > Electronic dipole moment: 41 6.465598e+00 -6.612201e-01 -7.317308e-04 6.499321e+00 1.643392e+01 -1.680654e+00 -1.859875e-03 1.651963e+01 > Electronic dipole moment: 42 6.345487e+00 7.482758e-01 5.357443e-03 6.389457e+00 1.612862e+01 1.901928e+00 1.361726e-02 1.624038e+01 > Electronic dipole moment: 43 7.465645e+00 -1.637460e-01 3.057356e-03 7.467441e+00 1.897578e+01 -4.162010e-01 7.771026e-03 1.898035e+01 > Electronic dipole moment: 44 7.524337e+00 -1.750575e-01 -7.629632e-03 7.526377e+00 1.912496e+01 -4.449520e-01 -1.939259e-02 1.913015e+01 > Electronic dipole moment: 45 7.522681e+00 -1.759341e-01 -2.299887e-03 7.524738e+00 1.912075e+01 -4.471801e-01 -5.845731e-03 1.912598e+01 > Electronic dipole moment: 46 5.412064e+00 -3.212340e-01 -4.742710e-02 5.421796e+00 1.375610e+01 -8.164956e-01 -1.205477e-01 1.378083e+01 > Electronic dipole moment: 47 5.768322e+00 -5.852688e-01 -3.027599e-02 5.798016e+00 1.466161e+01 -1.487605e+00 -7.695391e-02 1.473709e+01 > Electronic dipole moment: 48 6.174745e+00 -6.800936e-01 -5.615754e-04 6.212086e+00 1.569464e+01 -1.728626e+00 -1.427382e-03 1.578955e+01 > Electronic dipole moment: 49 6.045426e+00 8.176791e-01 6.284983e-03 6.100476e+00 1.536594e+01 2.078333e+00 1.597484e-02 1.550587e+01 < Transition dipole moment: 0 -> 1 -1.343122e-01 -2.091090e-01 -7.132945e-02 2.585619e-01 -3.413876e-01 -5.315022e-01 -1.813014e-01 6.571988e-01 < Transition dipole moment: 0 -> 2 -3.071363e-02 -4.942324e-02 -1.306661e+00 1.307956e+00 -7.806628e-02 -1.256214e-01 -3.321202e+00 3.324494e+00 < Transition dipole moment: 0 -> 3 1.619430e-01 1.296496e+00 -6.150326e-02 1.308018e+00 4.116182e-01 3.295365e+00 -1.563257e-01 3.324650e+00 < Transition dipole moment: 0 -> 4 -4.543924e-03 -4.966527e-02 -8.552531e-02 9.900437e-02 -1.154950e-02 -1.262366e-01 -2.173837e-01 2.516441e-01 < Transition dipole moment: 0 -> 5 -1.579126e-02 1.010492e-02 1.053575e-02 2.150524e-02 -4.013740e-02 2.568415e-02 2.677921e-02 5.466089e-02 < Transition dipole moment: 0 -> 6 1.807764e-02 5.258976e-03 7.164619e-03 2.014422e-02 4.594878e-02 1.336699e-02 1.821065e-02 5.120150e-02 < Transition dipole moment: 0 -> 7 1.637863e+00 -2.180704e-01 -4.611152e-02 1.652960e+00 4.163033e+00 -5.542799e-01 -1.172038e-01 4.201405e+00 < Transition dipole moment: 0 -> 8 1.829364e-02 -2.559794e-02 5.811481e-01 5.819992e-01 4.649781e-02 -6.506348e-02 1.477132e+00 1.479295e+00 < Transition dipole moment: 0 -> 9 2.928830e-02 1.100173e-01 6.357494e-01 6.458630e-01 7.444345e-02 2.796362e-01 1.615914e+00 1.641620e+00 < Transition dipole moment: 0 -> 10 -9.869029e-02 -7.838120e-01 5.922008e-02 7.922172e-01 -2.508457e-01 -1.992252e+00 1.505225e-01 2.013616e+00 < Transition dipole moment: 0 -> 11 2.071574e-02 3.470872e-01 -4.741673e-02 3.509231e-01 5.265417e-02 8.822078e-01 -1.205213e-01 8.919576e-01 < Transition dipole moment: 0 -> 12 9.116894e-03 4.694404e-02 3.982806e-01 4.011413e-01 2.317284e-02 1.193199e-01 1.012329e+00 1.019600e+00 < Transition dipole moment: 0 -> 13 7.531005e-04 7.865691e-03 -5.996540e-02 6.048376e-02 1.914191e-03 1.999260e-02 -1.524169e-01 1.537344e-01 < Transition dipole moment: 0 -> 14 -5.874293e-03 2.027407e-02 -8.196198e-03 2.264338e-02 -1.493097e-02 5.153155e-02 -2.083266e-02 5.755375e-02 < Transition dipole moment: 0 -> 15 -2.890001e-03 -1.831966e-04 9.704517e-03 1.012735e-02 -7.345651e-03 -4.656393e-04 2.466643e-02 2.574117e-02 < Transition dipole moment: 0 -> 16 7.720986e-03 -5.565503e-02 -9.779303e-02 1.127855e-01 1.962479e-02 -1.414610e-01 -2.485651e-01 2.866722e-01 < Transition dipole moment: 0 -> 17 1.562752e-02 -2.722547e-02 -6.100668e-01 6.108739e-01 3.972120e-02 -6.920026e-02 -1.550635e+00 1.552687e+00 < Transition dipole moment: 0 -> 18 3.652211e-02 -6.818261e-01 5.049519e-02 6.846681e-01 9.282996e-02 -1.733029e+00 1.283460e-01 1.740253e+00 < Transition dipole moment: 0 -> 19 -9.213013e-03 -4.005226e-02 -3.687877e-02 5.521872e-02 -2.341715e-02 -1.018027e-01 -9.373651e-02 1.403520e-01 < Transition dipole moment: 0 -> 20 -1.334495e-01 -1.682490e-02 -2.218185e-02 1.363227e-01 -3.391948e-01 -4.276463e-02 -5.638064e-02 3.464978e-01 < Transition dipole moment: 0 -> 21 3.687760e-01 9.533066e-02 1.508579e-02 3.811971e-01 9.373353e-01 2.423064e-01 3.834427e-02 9.689067e-01 < Transition dipole moment: 0 -> 22 -1.032072e-02 -6.820121e-03 -8.219314e-03 1.485222e-02 -2.623266e-02 -1.733502e-02 -2.089142e-02 3.775058e-02 < Transition dipole moment: 0 -> 23 -1.293039e-02 3.124697e-03 -2.501861e-03 1.353581e-02 -3.286579e-02 7.942189e-03 -6.359097e-03 3.440460e-02 < Transition dipole moment: 0 -> 24 -4.808041e-03 3.781208e-02 7.290606e-01 7.300563e-01 -1.222082e-02 9.610875e-02 1.853088e+00 1.855618e+00 < Transition dipole moment: 0 -> 25 -1.431905e-03 2.724333e-02 -7.444763e-02 7.928870e-02 -3.639539e-03 6.924565e-02 -1.892270e-01 2.015318e-01 < Transition dipole moment: 0 -> 26 -1.548102e-04 6.800828e-01 -9.084974e-03 6.801435e-01 -3.934882e-04 1.728598e+00 -2.309171e-02 1.728753e+00 < Transition dipole moment: 0 -> 27 -9.372887e-04 5.770661e-02 2.510818e-03 5.776881e-02 -2.382351e-03 1.466756e-01 6.381863e-03 1.468337e-01 < Transition dipole moment: 0 -> 28 -1.216813e-03 -2.417227e-02 3.023002e-02 3.872510e-02 -3.092830e-03 -6.143980e-02 7.683706e-02 9.842941e-02 < Transition dipole moment: 0 -> 29 3.564147e-03 -4.501980e-02 7.183911e-03 4.572848e-02 9.059160e-03 -1.144289e-01 1.825968e-02 1.162302e-01 < Transition dipole moment: 0 -> 30 1.438673e-03 -1.860124e-02 -2.991912e-02 3.525946e-02 3.656744e-03 -4.727965e-02 -7.604682e-02 8.962062e-02 < Transition dipole moment: 0 -> 31 5.075408e-02 -3.928789e-02 1.223003e-02 6.533826e-02 1.290040e-01 -9.985988e-02 3.108564e-02 1.660733e-01 < Transition dipole moment: 0 -> 32 2.583996e-02 -2.135566e-02 1.884349e-02 3.845576e-02 6.567865e-02 -5.428069e-02 4.789538e-02 9.774480e-02 < Transition dipole moment: 0 -> 33 -1.637525e-03 -3.440173e-02 8.556090e-02 9.223246e-02 -4.162173e-03 -8.744048e-02 2.174742e-01 2.344316e-01 < Transition dipole moment: 0 -> 34 4.470695e-03 1.497148e-01 -3.864041e-01 4.144184e-01 1.136337e-02 3.805370e-01 -9.821415e-01 1.053347e+00 < Transition dipole moment: 0 -> 35 -9.382934e-03 -3.999360e-01 -1.386069e-01 4.233777e-01 -2.384904e-02 -1.016536e+00 -3.523036e-01 1.076119e+00 < Transition dipole moment: 0 -> 36 -3.912297e-02 -8.563238e-04 -1.266551e-03 3.915283e-02 -9.944068e-02 -2.176559e-03 -3.219251e-03 9.951658e-02 < Transition dipole moment: 0 -> 37 1.133687e+00 -1.795952e-02 -3.811707e-04 1.133829e+00 2.881544e+00 -4.564856e-02 -9.688396e-04 2.881906e+00 < Transition dipole moment: 0 -> 38 -8.987726e-02 3.496152e-03 1.001176e-02 9.050072e-02 -2.284453e-01 8.886335e-03 2.544737e-02 2.300299e-01 < Transition dipole moment: 0 -> 39 -6.738036e-02 4.322836e-03 1.926311e-03 6.754635e-02 -1.712638e-01 1.098756e-02 4.896196e-03 1.716857e-01 < Transition dipole moment: 0 -> 40 -5.037982e-03 4.537503e-03 1.929392e-03 7.049308e-03 -1.280527e-02 1.153318e-02 4.904026e-03 1.791756e-02 < Transition dipole moment: 0 -> 41 1.995570e-02 -1.518906e-03 -7.308582e-02 7.577648e-02 5.072235e-02 -3.860676e-03 -1.857657e-01 1.926046e-01 < Transition dipole moment: 0 -> 42 6.231263e-02 -8.619228e-02 2.708729e-03 1.063922e-01 1.583830e-01 -2.190790e-01 6.884905e-03 2.704222e-01 < Transition dipole moment: 0 -> 43 1.151449e+00 -1.246673e-02 3.548473e-03 1.151522e+00 2.926692e+00 -3.168727e-02 9.019319e-03 2.926877e+00 < Transition dipole moment: 0 -> 44 1.807218e-02 4.051480e-04 -1.130574e-02 2.132106e-02 4.593491e-02 1.029784e-03 -2.873633e-02 5.419274e-02 < Transition dipole moment: 0 -> 45 -7.079029e-02 -3.190818e-02 -3.060330e-01 3.157302e-01 -1.799310e-01 -8.110252e-02 -7.778584e-01 8.025064e-01 < Transition dipole moment: 0 -> 46 -2.873729e-01 -2.795435e-01 3.245682e-02 4.022203e-01 -7.304291e-01 -7.105289e-01 8.249703e-02 1.022342e+00 < Transition dipole moment: 0 -> 47 -8.013169e-01 9.581459e-02 1.157531e-02 8.071080e-01 -2.036745e+00 2.435364e-01 2.942151e-02 2.051464e+00 < Transition dipole moment: 0 -> 48 -5.411954e-04 -6.376765e-03 -1.085066e-02 1.259733e-02 -1.375582e-03 -1.620812e-02 -2.757963e-02 3.201924e-02 < Transition dipole moment: 0 -> 49 -2.628545e-03 5.679323e-03 -4.730407e-03 7.844788e-03 -6.681095e-03 1.443540e-02 -1.202350e-02 1.993947e-02 > Transition dipole moment: 0 -> 1 -1.489297e-03 2.539434e-05 -1.394295e-06 1.489515e-03 -3.785417e-03 6.454600e-05 -3.543945e-06 3.785969e-03 > Transition dipole moment: 0 -> 2 -3.384410e-02 5.309104e-04 -2.592001e-04 3.384925e-02 -8.602313e-02 1.349440e-03 -6.588212e-04 8.603623e-02 > Transition dipole moment: 0 -> 3 -9.797957e-03 -9.761571e-05 -4.396433e-03 1.073956e-02 -2.490393e-02 -2.481144e-04 -1.117462e-02 2.729724e-02 > Transition dipole moment: 0 -> 4 -1.101258e+00 1.936027e-02 -4.472384e-03 1.101438e+00 -2.799120e+00 4.920890e-02 -1.136767e-02 2.799576e+00 > Transition dipole moment: 0 -> 5 4.497490e-02 -8.498901e-02 -1.292584e-01 1.611013e-01 1.143148e-01 -2.160205e-01 -3.285423e-01 4.094787e-01 > Transition dipole moment: 0 -> 6 3.830001e-02 -1.333639e-01 7.572774e-02 1.580744e-01 9.734895e-02 -3.389773e-01 1.924808e-01 4.017851e-01 > Transition dipole moment: 0 -> 7 -2.633899e-02 5.680086e-04 -1.255051e-03 2.637499e-02 -6.694705e-02 1.443734e-03 -3.190023e-03 6.703856e-02 > Transition dipole moment: 0 -> 8 -1.008768e-01 9.918798e-04 8.413119e-04 1.008852e-01 -2.564033e-01 2.521108e-03 2.138402e-03 2.564246e-01 > Transition dipole moment: 0 -> 9 3.355728e-02 1.477383e-04 -9.687800e-04 3.357159e-02 8.529411e-02 3.755133e-04 -2.462394e-03 8.533048e-02 > Transition dipole moment: 0 -> 10 1.220695e-03 -2.106127e-03 -8.457242e-03 8.800615e-03 3.102698e-03 -5.353243e-03 -2.149617e-02 2.236894e-02 > Transition dipole moment: 0 -> 11 4.556803e-03 -7.376230e-03 2.454461e-03 9.010971e-03 1.158224e-02 -1.874851e-02 6.238619e-03 2.290361e-02 > Transition dipole moment: 0 -> 12 -1.939920e-03 -2.362220e-03 -4.614930e-02 4.625042e-02 -4.930785e-03 -6.004166e-03 -1.172998e-01 1.175569e-01 > Transition dipole moment: 0 -> 13 1.313951e-01 6.608731e-01 -2.661622e-02 6.743340e-01 3.339730e-01 1.679772e+00 -6.765169e-02 1.713986e+00 > Transition dipole moment: 0 -> 14 3.305073e-03 6.517143e-02 -6.444680e-03 6.557265e-02 8.400660e-03 1.656493e-01 -1.638075e-02 1.666691e-01 > Transition dipole moment: 0 -> 15 -5.460125e-03 1.391713e-01 -3.048283e-03 1.393117e-01 -1.387826e-02 3.537383e-01 -7.747965e-03 3.540952e-01 > Transition dipole moment: 0 -> 16 1.891409e-02 -7.576571e-03 1.854266e-02 2.754955e-02 4.807484e-02 -1.925773e-02 4.713074e-02 7.002397e-02 > Transition dipole moment: 0 -> 17 -2.713510e-02 6.784933e-03 2.466705e-02 3.729360e-02 -6.897057e-02 1.724558e-02 6.269739e-02 9.479088e-02 > Transition dipole moment: 0 -> 18 9.485695e-03 -2.592784e-03 6.430984e-03 1.174983e-02 2.411024e-02 -6.590202e-03 1.634593e-02 2.986509e-02 > Transition dipole moment: 0 -> 19 1.134256e-02 -3.866795e-03 2.228157e-02 2.529968e-02 2.882991e-02 -9.828414e-03 5.663411e-02 6.430539e-02 > Transition dipole moment: 0 -> 20 -1.256463e-01 2.587266e-01 -7.406221e-02 2.970045e-01 -3.193611e-01 6.576176e-01 -1.882474e-01 7.549103e-01 > Transition dipole moment: 0 -> 21 -5.639326e-02 7.012890e-02 2.641472e-01 2.790555e-01 -1.433374e-01 1.782499e-01 6.713953e-01 7.092885e-01 > Transition dipole moment: 0 -> 22 4.457092e-01 -1.121419e-01 -8.646036e-03 4.596817e-01 1.132880e+00 -2.850363e-01 -2.197604e-02 1.168395e+00 > Transition dipole moment: 0 -> 23 -4.589762e-03 -1.628220e-03 1.419258e-01 1.420094e-01 -1.166601e-02 -4.138524e-03 3.607396e-01 3.609519e-01 > Transition dipole moment: 0 -> 24 -2.119607e-02 4.847758e-03 4.207934e-02 4.736502e-02 -5.387505e-02 1.232177e-02 1.069550e-01 1.203899e-01 > Transition dipole moment: 0 -> 25 1.254144e-02 -8.656590e-02 -4.791999e-03 8.760083e-02 3.187718e-02 -2.200286e-01 -1.218005e-02 2.226591e-01 > Transition dipole moment: 0 -> 26 2.983739e-01 -1.224225e-01 -9.774147e-03 3.226605e-01 7.583910e-01 -3.111671e-01 -2.484341e-02 8.201213e-01 > Transition dipole moment: 0 -> 27 6.419180e-02 1.971890e-02 1.921278e-03 6.717971e-02 1.631593e-01 5.012045e-02 4.883402e-03 1.707538e-01 > Transition dipole moment: 0 -> 28 4.309623e-03 -3.172200e-03 -8.208943e-02 8.226367e-02 1.095397e-02 -8.062930e-03 -2.086506e-01 2.090934e-01 > Transition dipole moment: 0 -> 29 3.183772e-01 -1.164879e-02 4.843808e-03 3.186270e-01 8.092343e-01 -2.960827e-02 1.231174e-02 8.098693e-01 > Transition dipole moment: 0 -> 30 3.627623e-02 -4.031070e-03 -5.176472e-03 3.686476e-02 9.220501e-02 -1.024596e-02 -1.315728e-02 9.370089e-02 > Transition dipole moment: 0 -> 31 3.321245e-02 -2.565733e-03 6.595082e-03 3.395799e-02 8.441764e-02 -6.521445e-03 1.676303e-02 8.631261e-02 > Transition dipole moment: 0 -> 32 -6.355358e-03 2.012870e-04 8.222905e-02 8.247453e-02 -1.615371e-02 5.116206e-04 2.090054e-01 2.096294e-01 > Transition dipole moment: 0 -> 33 6.804030e-02 -7.078189e-02 -5.018383e-04 9.818254e-02 1.729412e-01 -1.799097e-01 -1.275546e-03 2.495552e-01 > Transition dipole moment: 0 -> 34 -5.868095e-04 5.157883e-03 -1.219569e-01 1.220674e-01 -1.491521e-03 1.311003e-02 -3.099837e-01 3.102644e-01 > Transition dipole moment: 0 -> 35 1.900331e-02 3.762073e-02 2.242212e-02 4.774093e-02 4.830161e-02 9.562238e-02 5.699135e-02 1.213454e-01 > Transition dipole moment: 0 -> 36 -6.976450e-02 -2.872786e-02 4.429604e-03 7.557776e-02 -1.773237e-01 -7.301896e-02 1.125893e-02 1.920995e-01 > Transition dipole moment: 0 -> 37 1.869765e-02 6.796424e-03 1.489377e-02 2.485192e-02 4.752469e-02 1.727479e-02 3.785621e-02 6.316729e-02 > Transition dipole moment: 0 -> 38 -7.214317e-03 3.196109e-03 4.293804e-03 8.983220e-03 -1.833697e-02 8.123699e-03 1.091376e-02 2.283307e-02 > Transition dipole moment: 0 -> 39 -3.134850e-02 1.847712e-02 -1.444501e-04 3.638891e-02 -7.967994e-02 4.696415e-02 -3.671556e-04 9.249140e-02 > Transition dipole moment: 0 -> 40 -6.743065e-01 -5.170480e-02 7.143202e-03 6.763236e-01 -1.713917e+00 -1.314205e-01 1.815621e-02 1.719044e+00 > Transition dipole moment: 0 -> 41 1.866392e-02 -1.548225e-03 -2.070690e-01 2.079142e-01 4.743895e-02 -3.935195e-03 -5.263170e-01 5.284653e-01 > Transition dipole moment: 0 -> 42 -2.387534e-01 3.051102e-01 -9.870581e-04 3.874228e-01 -6.068509e-01 7.755130e-01 -2.508852e-03 9.847307e-01 > Transition dipole moment: 0 -> 43 3.948804e-01 -2.012261e-02 -5.497667e-03 3.954310e-01 1.003686e+00 -5.114659e-02 -1.397368e-02 1.005086e+00 > Transition dipole moment: 0 -> 44 -3.881229e-03 2.759800e-02 1.467417e-01 1.493648e-01 -9.865101e-03 7.014714e-02 3.729803e-01 3.796476e-01 > Transition dipole moment: 0 -> 45 -8.914081e-03 1.478737e-01 -3.741622e-02 1.527942e-01 -2.265734e-02 3.758575e-01 -9.510255e-02 3.883642e-01 > Transition dipole moment: 0 -> 46 1.409577e-02 1.507870e-02 5.041645e-01 5.045868e-01 3.582789e-02 3.832625e-02 1.281459e+00 1.282532e+00 > Transition dipole moment: 0 -> 47 -4.304294e-01 -3.897151e-02 2.751542e-03 4.321988e-01 -1.094043e+00 -9.905573e-02 6.993724e-03 1.098540e+00 > Transition dipole moment: 0 -> 48 1.164538e-02 -9.698251e-04 -1.485862e-01 1.490450e-01 2.959961e-02 -2.465050e-03 -3.776686e-01 3.788347e-01 > Transition dipole moment: 0 -> 49 -1.227974e-01 2.086475e-01 -2.501568e-03 2.421141e-01 -3.121199e-01 5.303293e-01 -6.358354e-03 6.153929e-01 < Core kinetic: 2.165782e-05 5.893441e-04 < Core repulsion: 2.185214e+01 5.946319e+02 > Core kinetic: 3.323918e-02 9.044915e-01 > Core repulsion: 2.180434e+01 5.933311e+02 < (inc. core rep.): -1.202049e+01 -3.270969e+02 < Total: -1.202047e+01 -3.270963e+02 < Error: -1.324453e-07 -3.604048e-06 > (inc. core rep.): 3.756123e+00 1.022101e+02 > Total: 3.789362e+00 1.031146e+02 > Error: 2.656410e-02 7.228518e-01 < Atom coordinates: 0 C 6.703519e-05 3.775872e-02 -4.355100e-06 3.547349e-05 1.998105e-02 -2.304619e-06 < Atom coordinates: 1 C 2.822800e+00 -2.832377e-02 3.780480e-03 1.493762e+00 -1.498829e-02 2.000544e-03 < Atom coordinates: 2 H -6.616152e-01 1.967635e+00 1.878336e-03 -3.501117e-01 1.041228e+00 9.939723e-04 < Atom coordinates: 3 H -6.957185e-01 -9.835319e-01 -1.738450e+00 -3.681583e-01 -5.204627e-01 -9.199481e-01 < Atom coordinates: 4 H -6.993298e-01 -9.841405e-01 1.703726e+00 -3.700694e-01 -5.207847e-01 9.015730e-01 < Atom coordinates: 5 H 3.499743e+00 9.826470e-01 -1.702089e+00 1.851984e+00 5.199944e-01 -9.007069e-01 < Atom coordinates: 6 H 3.458390e+00 9.902078e-01 1.719667e+00 1.830101e+00 5.239954e-01 9.100087e-01 < Atom coordinates: 7 H 3.515059e+00 -1.965662e+00 6.351367e-07 1.860089e+00 -1.040184e+00 3.360998e-07 > Atom coordinates: 0 C -1.885270e-05 3.785092e-02 -2.103222e-06 -9.976419e-06 2.002984e-02 -1.112977e-06 > Atom coordinates: 1 C 2.823276e+00 -2.836827e-02 3.779074e-03 1.494014e+00 -1.501184e-02 1.999800e-03 > Atom coordinates: 2 H -6.669791e-01 1.974204e+00 1.860128e-03 -3.529502e-01 1.044703e+00 9.843372e-04 > Atom coordinates: 3 H -7.013397e-01 -9.872067e-01 -1.743864e+00 -3.711330e-01 -5.224073e-01 -9.228131e-01 > Atom coordinates: 4 H -7.050283e-01 -9.878944e-01 1.709094e+00 -3.730849e-01 -5.227712e-01 9.044138e-01 > Atom coordinates: 5 H 3.503796e+00 9.880623e-01 -1.711110e+00 1.854129e+00 5.228601e-01 -9.054803e-01 > Atom coordinates: 6 H 3.462226e+00 9.956575e-01 1.728752e+00 1.832131e+00 5.268793e-01 9.148160e-01 > Atom coordinates: 7 H 3.519201e+00 -1.976236e+00 -9.494280e-06 1.862281e+00 -1.045779e+00 -5.024156e-06 < Center of Mass: 1.409688e+00 4.008516e-03 9.965587e-04 7.459748e-01 2.121215e-03 5.273562e-04 > Center of Mass: 1.409688e+00 4.008509e-03 9.965586e-04 7.459748e-01 2.121212e-03 5.273561e-04 < Atom momenta: 0 C 4.258480e-03 -2.273335e-03 -2.770279e-04 3.548323e-01 -1.894227e-01 -2.308298e-02 < Atom momenta: 1 C -4.610922e-03 1.404586e-03 6.537591e-05 -3.841990e-01 1.170353e-01 5.447362e-03 < Atom momenta: 2 H -1.124527e-03 1.283054e-03 -6.052756e-05 -9.369973e-02 1.069088e-01 -5.043380e-03 < Atom momenta: 3 H -5.873303e-04 3.760066e-04 5.225277e-04 -4.893853e-02 3.133025e-02 4.353894e-02 < Atom momenta: 4 H -6.987614e-04 1.541517e-04 -2.712294e-04 -5.822338e-02 1.284449e-02 -2.259984e-02 < Atom momenta: 5 H 8.487727e-04 -5.647020e-05 -6.944792e-05 7.072287e-02 -4.705306e-03 -5.786656e-03 < Atom momenta: 6 H 1.019934e-03 -4.638553e-05 8.702890e-05 8.498466e-02 -3.865013e-03 7.251569e-03 < Atom momenta: 7 H 8.943533e-04 -8.416074e-04 3.300255e-06 7.452082e-02 -7.012583e-02 2.749894e-04 > Atom momenta: 0 C -1.144441e-03 3.590471e-03 -1.311420e-04 -9.535906e-02 2.991713e-01 -1.092724e-02 > Atom momenta: 1 C 2.561906e-02 -1.424356e-03 -2.418085e-05 2.134674e+00 -1.186826e-01 -2.014838e-03 > Atom momenta: 2 H -2.968774e-02 3.621100e-02 -1.569008e-04 -2.473692e+00 3.017234e+00 -1.307355e-02 > Atom momenta: 3 H -3.052617e-02 -1.917501e-02 -2.827576e-02 -2.543553e+00 -1.597732e+00 -2.356041e+00 > Atom momenta: 4 H -3.104791e-02 -1.981507e-02 2.827953e-02 -2.587026e+00 -1.651065e+00 2.356355e+00 > Atom momenta: 5 H 2.241753e-02 2.877302e-02 -4.809123e-02 1.867911e+00 2.397474e+00 -4.007139e+00 > Atom momenta: 6 H 2.143093e-02 2.896684e-02 4.845061e-02 1.785704e+00 2.413624e+00 4.037083e+00 > Atom momenta: 7 H 2.293875e-02 -5.712690e-02 -5.092001e-05 1.911341e+00 -4.760024e+00 -4.242843e-03 < Energy of MO: 0 occ -1.296556e+00 -3.528138e+01 < Energy of MO: 1 occ -8.489653e-01 -2.310171e+01 < Energy of MO: 2 occ -5.677154e-01 -1.544845e+01 < Energy of MO: 3 occ -5.624098e-01 -1.530407e+01 < Energy of MO: 4 occ -4.997655e-01 -1.359942e+01 < Energy of MO: 5 occ -4.380615e-01 -1.192036e+01 < Energy of MO: 6 occ -4.317328e-01 -1.174814e+01 < Energy of MO: 7 unocc 1.407206e-01 3.829233e+00 < Energy of MO: 8 unocc 1.509307e-01 4.107066e+00 < Energy of MO: 9 unocc 1.615360e-01 4.395655e+00 < Energy of MO: 10 unocc 1.658863e-01 4.514033e+00 < Energy of MO: 11 unocc 1.793117e-01 4.879357e+00 < Energy of MO: 12 unocc 1.903730e-01 5.180355e+00 < Energy of MO: 13 unocc 1.963307e-01 5.342474e+00 > Energy of MO: 0 occ -3.511643e+00 -9.555743e+01 > Energy of MO: 1 occ -3.064476e+00 -8.338930e+01 > Energy of MO: 2 occ -2.765786e+00 -7.526147e+01 > Energy of MO: 3 occ -2.763945e+00 -7.521137e+01 > Energy of MO: 4 occ -2.669457e+00 -7.264021e+01 > Energy of MO: 5 occ -2.604021e+00 -7.085958e+01 > Energy of MO: 6 occ -2.544164e+00 -6.923078e+01 > Energy of MO: 7 unocc -2.481485e+00 -6.752520e+01 > Energy of MO: 8 unocc -2.446660e+00 -6.657755e+01 > Energy of MO: 9 unocc -2.444742e+00 -6.652535e+01 > Energy of MO: 10 unocc -2.392490e+00 -6.510348e+01 > Energy of MO: 11 unocc -2.042223e+00 -5.557217e+01 > Energy of MO: 12 unocc -1.973804e+00 -5.371037e+01 > Energy of MO: 13 unocc -1.954525e+00 -5.318577e+01 < Electronic energy(SCF): -1.229908e+01 -3.346778e+02 > Electronic energy(SCF): 3.774511e+00 1.027105e+02 < Core repulsion energy: 2.185192e+01 5.946256e+02 > Core repulsion energy: 2.177739e+01 5.925978e+02 < Total Dipole moment(SCF): -1.947338e-02 -3.353082e-02 -1.462152e-02 4.144052e-02 -4.949641e-02 -8.522685e-02 -3.716419e-02 1.053313e-01 > Total Dipole moment(SCF): 6.797385e+00 -1.698553e-01 -1.813656e-02 6.799531e+00 1.727723e+01 -4.317292e-01 -4.609855e-02 1.728269e+01 < Electronic Dipole moment(SCF): 8.144889e-03 -2.236450e-02 -5.183143e-04 2.380712e-02 2.070225e-02 -5.684490e-02 -1.317424e-03 6.051166e-02 > Electronic Dipole moment(SCF): 6.829835e+00 -1.580983e-01 -4.022644e-03 6.831666e+00 1.735971e+01 -4.018459e-01 -1.022454e-02 1.736437e+01 < Core Dipole moment: -2.761827e-02 -1.116632e-02 -1.410320e-02 3.295991e-02 -7.019866e-02 -2.838195e-02 -3.584677e-02 8.377576e-02 > Core Dipole moment: -3.245051e-02 -1.175701e-02 -1.411392e-02 3.728895e-02 -8.248099e-02 -2.988334e-02 -3.587401e-02 9.477907e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.698655e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.685358e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.257290e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.740284e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.819381e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.837335e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.848509e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.337331e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -7.867626e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.554953e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Excitation energies: 1 2.785796e-01 7.580597e+00 -6.391030e-01 (6 -> 9) < Excitation energies: 2 2.791754e-01 7.596811e+00 9.099720e-01 (6 -> 7) < Excitation energies: 3 2.837193e-01 7.720457e+00 9.017899e-01 (5 -> 7) < Excitation energies: 4 2.901015e-01 7.894126e+00 8.681943e-01 (6 -> 8) < Excitation energies: 5 2.945231e-01 8.014446e+00 8.259455e-01 (5 -> 8) < Excitation energies: 6 3.063479e-01 8.336219e+00 5.970878e-01 (5 -> 13) < Excitation energies: 7 3.213328e-01 8.743980e+00 9.390150e-01 (4 -> 7) < Excitation energies: 8 3.312361e-01 9.013465e+00 7.351421e-01 (6 -> 10) < Excitation energies: 9 3.371033e-01 9.173121e+00 7.259696e-01 (6 -> 11) < Excitation energies: 10 3.403687e-01 9.261977e+00 8.917992e-01 (5 -> 11) < Excitation energies: 11 3.506782e-01 9.542515e+00 6.574883e-01 (5 -> 10) < Excitation energies: 12 3.544195e-01 9.644323e+00 -6.201668e-01 (5 -> 9) < Excitation energies: 13 3.572853e-01 9.722305e+00 7.042888e-01 (5 -> 12) < Excitation energies: 14 3.659946e-01 9.959298e+00 6.198154e-01 (6 -> 12) < Excitation energies: 15 3.672115e-01 9.992412e+00 6.631664e-01 (6 -> 13) < Excitation energies: 16 3.992025e-01 1.086294e+01 9.033825e-01 (4 -> 8) < Excitation energies: 17 4.017747e-01 1.093293e+01 9.526467e-01 (4 -> 9) < Excitation energies: 18 4.075241e-01 1.108938e+01 9.361401e-01 (4 -> 10) < Excitation energies: 19 4.146390e-01 1.128299e+01 9.604687e-01 (4 -> 12) < Excitation energies: 20 4.178765e-01 1.137109e+01 8.680323e-01 (4 -> 13) < Excitation energies: 21 4.190241e-01 1.140232e+01 8.283833e-01 (4 -> 11) < Excitation energies: 22 4.282029e-01 1.165209e+01 8.719811e-01 (3 -> 7) < Excitation energies: 23 4.341094e-01 1.181281e+01 8.507555e-01 (2 -> 7) < Excitation energies: 24 4.744117e-01 1.290950e+01 8.918777e-01 (3 -> 8) < Excitation energies: 25 4.769905e-01 1.297968e+01 8.696551e-01 (3 -> 9) < Excitation energies: 26 4.806486e-01 1.307922e+01 8.768871e-01 (2 -> 8) < Excitation energies: 27 4.827180e-01 1.313553e+01 8.716435e-01 (3 -> 10) < Excitation energies: 28 4.852302e-01 1.320389e+01 8.746278e-01 (2 -> 9) < Excitation energies: 29 4.894852e-01 1.331968e+01 8.843711e-01 (2 -> 10) < Excitation energies: 30 4.944372e-01 1.345443e+01 -8.750756e-01 (3 -> 11) < Excitation energies: 31 4.970099e-01 1.352444e+01 7.240347e-01 (3 -> 12) < Excitation energies: 32 4.978198e-01 1.354648e+01 8.225838e-01 (2 -> 11) < Excitation energies: 33 5.072834e-01 1.380399e+01 -7.403165e-01 (2 -> 12) < Excitation energies: 34 5.152077e-01 1.401963e+01 7.087636e-01 (3 -> 13) < Excitation energies: 35 5.154894e-01 1.402729e+01 -7.834500e-01 (2 -> 13) < Excitation energies: 36 7.253845e-01 1.973887e+01 9.894236e-01 (1 -> 7) < Excitation energies: 37 7.454484e-01 2.028484e+01 9.789516e-01 (1 -> 8) < Excitation energies: 38 7.498202e-01 2.040381e+01 9.842775e-01 (1 -> 9) < Excitation energies: 39 7.530626e-01 2.049204e+01 9.711594e-01 (1 -> 10) < Excitation energies: 40 7.742341e-01 2.106815e+01 9.739757e-01 (1 -> 11) < Excitation energies: 41 7.770245e-01 2.114408e+01 9.848176e-01 (1 -> 12) < Excitation energies: 42 7.810892e-01 2.125469e+01 9.831600e-01 (1 -> 13) < Excitation energies: 43 1.131914e+00 3.080120e+01 9.018590e-01 (0 -> 7) < Excitation energies: 44 1.188820e+00 3.234969e+01 9.883912e-01 (0 -> 8) < Excitation energies: 45 1.193189e+00 3.246858e+01 9.915077e-01 (0 -> 9) < Excitation energies: 46 1.196923e+00 3.257018e+01 9.815149e-01 (0 -> 10) < Excitation energies: 47 1.206686e+00 3.283587e+01 9.122793e-01 (0 -> 11) < Excitation energies: 48 1.218122e+00 3.314705e+01 9.936707e-01 (0 -> 12) < Excitation energies: 49 1.223421e+00 3.329124e+01 9.936179e-01 (0 -> 13) > Excitation energies: 1 -5.202648e-02 -1.415724e+00 1.313905e-03 (6 -> 7) > Excitation energies: 2 -3.295390e-02 -8.967284e-01 3.083213e-02 (6 -> 7) > Excitation energies: 3 -2.009424e-02 -5.467964e-01 3.314834e-02 (6 -> 8) > Excitation energies: 4 2.635617e-02 7.171935e-01 9.779867e-01 (6 -> 7) > Excitation energies: 5 5.935074e-02 1.615029e+00 9.215949e-01 (6 -> 8) > Excitation energies: 6 6.045520e-02 1.645083e+00 9.219921e-01 (6 -> 9) > Excitation energies: 7 9.558891e-02 2.601127e+00 2.024218e-02 (6 -> 7) > Excitation energies: 8 9.825290e-02 2.673619e+00 7.571403e-02 (6 -> 7) > Excitation energies: 9 1.582862e-01 4.307222e+00 8.429881e-02 (6 -> 11) > Excitation energies: 10 2.086358e-01 5.677313e+00 4.949301e-02 (6 -> 8) > Excitation energies: 11 2.101509e-01 5.718544e+00 5.084524e-02 (6 -> 9) > Excitation energies: 12 2.129048e-01 5.793481e+00 1.879199e-01 (6 -> 10) > Excitation energies: 13 2.680367e-01 7.293709e+00 9.263542e-01 (5 -> 11) > Excitation energies: 14 2.794330e-01 7.603820e+00 8.663031e-02 (5 -> 11) > Excitation energies: 15 2.824202e-01 7.685106e+00 1.745608e-01 (5 -> 11) > Excitation energies: 16 3.159658e-01 8.597937e+00 5.745381e-02 (5 -> 12) > Excitation energies: 17 3.178279e-01 8.648607e+00 7.090209e-02 (5 -> 12) > Excitation energies: 18 3.178775e-01 8.649956e+00 2.752435e-02 (5 -> 9) > Excitation energies: 19 3.197438e-01 8.700742e+00 7.433061e-02 (5 -> 12) > Excitation energies: 20 3.223875e-01 8.772682e+00 6.552037e-01 (5 -> 13) > Excitation energies: 21 3.234486e-01 8.801554e+00 9.079273e-01 (5 -> 12) > Excitation energies: 22 3.485608e-01 9.484898e+00 4.750399e-01 (6 -> 11) > Excitation energies: 23 3.680388e-01 1.001493e+01 9.079936e-01 (6 -> 12) > Excitation energies: 24 3.700624e-01 1.006999e+01 1.068565e-01 (6 -> 12) > Excitation energies: 25 3.866929e-01 1.052253e+01 8.853777e-01 (6 -> 13) > Excitation energies: 26 4.210314e-01 1.145694e+01 5.949310e-01 (6 -> 11) > Excitation energies: 27 5.116643e-01 1.392321e+01 2.691984e-01 (4 -> 11) > Excitation energies: 28 5.554539e-01 1.511479e+01 1.448860e-01 (4 -> 10) > Excitation energies: 29 5.783427e-01 1.573763e+01 9.246588e-01 (4 -> 11) > Excitation energies: 30 5.852527e-01 1.592567e+01 9.794949e-02 (4 -> 11) > Excitation energies: 31 5.861770e-01 1.595082e+01 8.924846e-02 (4 -> 11) > Excitation energies: 32 6.197113e-01 1.686334e+01 9.245190e-01 (4 -> 12) > Excitation energies: 33 6.367923e-01 1.732814e+01 9.271405e-01 (4 -> 13) > Excitation energies: 34 7.150619e-01 1.945798e+01 7.533356e-01 (3 -> 11) > Excitation energies: 35 7.203779e-01 1.960264e+01 7.521815e-01 (2 -> 11) > Excitation energies: 36 7.851296e-01 2.136463e+01 8.050308e-01 (3 -> 12) > Excitation energies: 37 7.887219e-01 2.146239e+01 8.039609e-01 (2 -> 12) > Excitation energies: 38 8.025136e-01 2.183768e+01 7.474033e-01 (3 -> 13) > Excitation energies: 39 8.081104e-01 2.198998e+01 7.460772e-01 (2 -> 13) > Excitation energies: 40 9.006391e-01 2.450783e+01 9.451914e-01 (1 -> 11) > Excitation energies: 41 9.355756e-01 2.545851e+01 9.469898e-01 (1 -> 12) > Excitation energies: 42 9.534396e-01 2.594462e+01 9.346883e-01 (1 -> 13) > Excitation energies: 43 1.004046e+00 2.732169e+01 9.723977e-01 (0 -> 7) > Excitation energies: 44 1.048663e+00 2.853579e+01 9.929090e-01 (0 -> 8) > Excitation energies: 45 1.050374e+00 2.858235e+01 9.952119e-01 (0 -> 9) > Excitation energies: 46 1.074649e+00 2.924292e+01 9.834831e-01 (0 -> 10) > Excitation energies: 47 1.422352e+00 3.870447e+01 9.856729e-01 (0 -> 11) > Excitation energies: 48 1.480180e+00 4.027806e+01 9.789759e-01 (0 -> 12) > Excitation energies: 49 1.498653e+00 4.078075e+01 9.778877e-01 (0 -> 13) < Total dipole moment: 0 -1.947338e-02 -3.353082e-02 -1.462152e-02 4.144052e-02 -4.949641e-02 -8.522685e-02 -3.716419e-02 1.053313e-01 < Total dipole moment: 1 -1.948176e-02 -2.144508e-02 3.882774e-03 2.923194e-02 -4.951770e-02 -5.450797e-02 9.869028e-03 7.430020e-02 < Total dipole moment: 2 -7.201023e-03 -3.581897e-02 -1.052780e-02 3.802220e-02 -1.830318e-02 -9.104276e-02 -2.675900e-02 9.664282e-02 < Total dipole moment: 3 -6.792659e-02 -3.925285e-02 -2.053077e-02 8.109452e-02 -1.726522e-01 -9.977081e-02 -5.218402e-02 2.061217e-01 < Total dipole moment: 4 4.241970e-02 -5.987662e-02 -3.935951e-02 8.326951e-02 1.078201e-01 -1.521912e-01 -1.000419e-01 2.116500e-01 < Total dipole moment: 5 -2.770855e-03 -5.819912e-02 -4.265849e-02 7.221193e-02 -7.042813e-03 -1.479274e-01 -1.084271e-01 1.835444e-01 < Total dipole moment: 6 4.870604e-03 -2.519092e-02 -1.299982e-02 2.876283e-02 1.237984e-02 -6.402893e-02 -3.304227e-02 7.310784e-02 < Total dipole moment: 7 -6.456326e-02 -5.217100e-02 -2.653832e-02 8.714649e-02 -1.641035e-01 -1.326055e-01 -6.745369e-02 2.215043e-01 < Total dipole moment: 8 2.756803e-02 -8.985193e-03 -4.453279e-03 2.933533e-02 7.007097e-02 -2.283809e-02 -1.131911e-02 7.456300e-02 < Total dipole moment: 9 -1.511254e-02 -3.257579e-02 6.152825e-03 3.643389e-02 -3.841225e-02 -8.279941e-02 1.563892e-02 9.260572e-02 < Total dipole moment: 10 -3.104240e-02 -3.265434e-02 -1.586370e-02 4.776603e-02 -7.890194e-02 -8.299906e-02 -4.032151e-02 1.214092e-01 < Total dipole moment: 11 -1.965993e-02 -1.377779e-02 2.836113e-03 2.417403e-02 -4.997058e-02 -3.501964e-02 7.208682e-03 6.144428e-02 < Total dipole moment: 12 -1.764648e-02 -2.045340e-02 7.383766e-03 2.800464e-02 -4.485290e-02 -5.198736e-02 1.876767e-02 7.118071e-02 < Total dipole moment: 13 2.142568e-02 -1.048699e-02 1.869902e-03 2.392767e-02 5.445867e-02 -2.665527e-02 4.752817e-03 6.081808e-02 < Total dipole moment: 14 2.361596e-02 -1.956444e-02 -8.814161e-03 3.190878e-02 6.002578e-02 -4.972785e-02 -2.240337e-02 8.110404e-02 < Total dipole moment: 15 2.886279e-02 -1.743186e-02 -4.307007e-03 3.399236e-02 7.336191e-02 -4.430738e-02 -1.094732e-02 8.639999e-02 < Total dipole moment: 16 1.597561e-03 -7.567714e-02 -5.717826e-02 9.486272e-02 4.060597e-03 -1.923521e-01 -1.453327e-01 2.411170e-01 < Total dipole moment: 17 -9.246226e-02 -5.461178e-02 1.619821e-02 1.086006e-01 -2.350157e-01 -1.388093e-01 4.117175e-02 2.760353e-01 < Total dipole moment: 18 6.309970e-03 -8.351416e-03 -2.992088e-02 3.169891e-02 1.603835e-02 -2.122719e-02 -7.605132e-02 8.057062e-02 < Total dipole moment: 19 3.432955e-02 -2.578171e-02 -8.526878e-03 4.377125e-02 8.725703e-02 -6.553059e-02 -2.167317e-02 1.112554e-01 < Total dipole moment: 20 -3.410693e-02 -2.987022e-02 -1.704871e-02 4.843729e-02 -8.669118e-02 -7.592253e-02 -4.333350e-02 1.231153e-01 < Total dipole moment: 21 -2.867898e-02 -4.015398e-02 -1.697887e-02 5.218340e-02 -7.289470e-02 -1.020613e-01 -4.315598e-02 1.326370e-01 < Total dipole moment: 22 -9.832251e-02 -5.734788e-02 -1.453425e-02 1.147490e-01 -2.499110e-01 -1.457638e-01 -3.694238e-02 2.916630e-01 < Total dipole moment: 23 -5.212843e-02 -2.915632e-02 -2.779533e-02 6.587901e-02 -1.324973e-01 -7.410799e-02 -7.064869e-02 1.674478e-01 < Total dipole moment: 24 -3.347707e-02 -8.200621e-02 -4.676911e-02 1.001653e-01 -8.509023e-02 -2.084390e-01 -1.188753e-01 2.545948e-01 < Total dipole moment: 25 -1.031528e-01 -5.045817e-02 2.057582e-02 1.166615e-01 -2.621884e-01 -1.282519e-01 5.229854e-02 2.965239e-01 < Total dipole moment: 26 -1.737718e-03 -5.848119e-02 -5.741521e-02 8.197302e-02 -4.416841e-03 -1.486444e-01 -1.459349e-01 2.083547e-01 < Total dipole moment: 27 -3.652583e-02 -1.670217e-02 -1.525291e-02 4.296219e-02 -9.283942e-02 -4.245268e-02 -3.876904e-02 1.091990e-01 < Total dipole moment: 28 -7.621333e-02 -3.132560e-02 9.125002e-03 8.290374e-02 -1.937150e-01 -7.962175e-02 2.319345e-02 2.107203e-01 < Total dipole moment: 29 -5.356597e-03 6.632156e-03 -2.596543e-02 2.732914e-02 -1.361511e-02 1.685726e-02 -6.599754e-02 6.946376e-02 < Total dipole moment: 30 -7.108138e-02 -5.219283e-02 -9.001878e-03 8.864360e-02 -1.806709e-01 -1.326610e-01 -2.288049e-02 2.253096e-01 < Total dipole moment: 31 -1.553864e-02 -2.668738e-02 -7.015261e-03 3.166828e-02 -3.949530e-02 -6.783258e-02 -1.783102e-02 8.049275e-02 < Total dipole moment: 32 -2.328189e-02 -2.714065e-02 -2.172205e-02 4.183908e-02 -5.917667e-02 -6.898466e-02 -5.521196e-02 1.063444e-01 < Total dipole moment: 33 -8.686633e-03 -1.571777e-02 -7.451027e-03 1.944283e-02 -2.207922e-02 -3.995060e-02 -1.893862e-02 4.941876e-02 < Total dipole moment: 34 -2.931885e-02 -2.203640e-02 -8.525061e-03 3.765467e-02 -7.452109e-02 -5.601096e-02 -2.166855e-02 9.570865e-02 < Total dipole moment: 35 -2.097701e-02 -1.303886e-02 -1.377306e-02 2.827974e-02 -5.331825e-02 -3.314147e-02 -3.500764e-02 7.187995e-02 < Total dipole moment: 36 -3.948879e-02 -4.990852e-02 -2.298386e-02 6.766449e-02 -1.003705e-01 -1.268548e-01 -5.841915e-02 1.719860e-01 < Total dipole moment: 37 3.111942e-02 -8.265059e-02 -6.224634e-02 1.080470e-01 7.909770e-02 -2.100769e-01 -1.582144e-01 2.746280e-01 < Total dipole moment: 38 -6.936148e-02 -5.129706e-02 2.307472e-02 8.930199e-02 -1.762993e-01 -1.303841e-01 5.865009e-02 2.269831e-01 < Total dipole moment: 39 3.982953e-02 -1.281168e-03 -2.590798e-02 4.753164e-02 1.012366e-01 -3.256405e-03 -6.585153e-02 1.208134e-01 < Total dipole moment: 40 3.894681e-03 -4.013974e-02 -1.350023e-02 4.252791e-02 9.899294e-03 -1.020251e-01 -3.431417e-02 1.080952e-01 < Total dipole moment: 41 6.884298e-02 -2.000718e-02 -3.010549e-03 7.175449e-02 1.749814e-01 -5.085320e-02 -7.652055e-03 1.823818e-01 < Total dipole moment: 42 -4.230503e-03 -2.302249e-02 -1.081236e-02 2.578448e-02 -1.075287e-02 -5.851735e-02 -2.748227e-02 6.553762e-02 < Total dipole moment: 43 -8.542621e-02 -7.384359e-02 -3.333694e-02 1.177364e-01 -2.171318e-01 -1.876917e-01 -8.473407e-02 2.992562e-01 < Total dipole moment: 44 -1.986321e-02 -1.095311e-01 -7.535146e-02 1.344226e-01 -5.048725e-02 -2.784003e-01 -1.915243e-01 3.416683e-01 < Total dipole moment: 45 -1.235746e-01 -7.781093e-02 1.152944e-02 1.464860e-01 -3.140954e-01 -1.977757e-01 2.930491e-02 3.723304e-01 < Total dipole moment: 46 -1.211659e-02 -2.685702e-02 -3.866686e-02 4.861314e-02 -3.079730e-02 -6.826374e-02 -9.828138e-02 1.235623e-01 < Total dipole moment: 47 -5.573063e-02 -6.855484e-02 -2.684021e-02 9.233670e-02 -1.416532e-01 -1.742491e-01 -6.822102e-02 2.346965e-01 < Total dipole moment: 48 1.816808e-02 -4.566550e-02 -1.525015e-02 5.145856e-02 4.617865e-02 -1.160701e-01 -3.876202e-02 1.307946e-01 < Total dipole moment: 49 -5.712024e-02 -4.916623e-02 -2.259948e-02 7.868149e-02 -1.451852e-01 -1.249681e-01 -5.744217e-02 1.999884e-01 > Total dipole moment: 0 6.797385e+00 -1.698553e-01 -1.813656e-02 6.799531e+00 1.727723e+01 -4.317292e-01 -4.609855e-02 1.728269e+01 > Total dipole moment: 1 6.797387e+00 -1.698553e-01 -1.813655e-02 6.799533e+00 1.727724e+01 -4.317293e-01 -4.609853e-02 1.728269e+01 > Total dipole moment: 2 6.798481e+00 -1.698693e-01 -1.813236e-02 6.800627e+00 1.728002e+01 -4.317649e-01 -4.608787e-02 1.728547e+01 > Total dipole moment: 3 6.798766e+00 -1.698924e-01 -1.814443e-02 6.800912e+00 1.728074e+01 -4.318235e-01 -4.611856e-02 1.728620e+01 > Total dipole moment: 4 7.897106e+00 -1.839166e-01 -1.389238e-02 7.899260e+00 2.007245e+01 -4.674696e-01 -3.531093e-02 2.007792e+01 > Total dipole moment: 5 7.940731e+00 -2.021572e-01 -2.482979e-02 7.943343e+00 2.018333e+01 -5.138324e-01 -6.311105e-02 2.018997e+01 > Total dipole moment: 6 7.934185e+00 -2.026713e-01 -2.101131e-02 7.936801e+00 2.016669e+01 -5.151391e-01 -5.340544e-02 2.017334e+01 > Total dipole moment: 7 6.797878e+00 -1.698851e-01 -1.813707e-02 6.800025e+00 1.727849e+01 -4.318048e-01 -4.609984e-02 1.728394e+01 > Total dipole moment: 8 6.803933e+00 -1.702817e-01 -1.813638e-02 6.806087e+00 1.729387e+01 -4.328130e-01 -4.609808e-02 1.729935e+01 > Total dipole moment: 9 6.793678e+00 -1.726931e-01 -1.834843e-02 6.795898e+00 1.726781e+01 -4.389422e-01 -4.663707e-02 1.727345e+01 > Total dipole moment: 10 6.800499e+00 -1.699484e-01 -1.815578e-02 6.802647e+00 1.728515e+01 -4.319658e-01 -4.614741e-02 1.729061e+01 > Total dipole moment: 11 6.800689e+00 -1.699685e-01 -1.814288e-02 6.802837e+00 1.728563e+01 -4.320170e-01 -4.611461e-02 1.729109e+01 > Total dipole moment: 12 6.761666e+00 -1.781275e-01 -1.982814e-02 6.764041e+00 1.718644e+01 -4.527550e-01 -5.039810e-02 1.719248e+01 > Total dipole moment: 13 6.667677e+00 -5.326094e-01 -4.070798e-02 6.689040e+00 1.694755e+01 -1.353758e+00 -1.034694e-01 1.700185e+01 > Total dipole moment: 14 6.796205e+00 -1.728050e-01 -1.833310e-02 6.798426e+00 1.727423e+01 -4.392267e-01 -4.659811e-02 1.727988e+01 > Total dipole moment: 15 6.794082e+00 -1.801510e-01 -1.890419e-02 6.796497e+00 1.726884e+01 -4.578982e-01 -4.804967e-02 1.727497e+01 > Total dipole moment: 16 6.799316e+00 -1.715710e-01 -1.812991e-02 6.801505e+00 1.728214e+01 -4.360902e-01 -4.608165e-02 1.728770e+01 > Total dipole moment: 17 6.799374e+00 -1.724781e-01 -1.813816e-02 6.801586e+00 1.728229e+01 -4.383958e-01 -4.610262e-02 1.728791e+01 > Total dipole moment: 18 6.798536e+00 -1.701971e-01 -1.814526e-02 6.800691e+00 1.728016e+01 -4.325979e-01 -4.612066e-02 1.728564e+01 > Total dipole moment: 19 6.799483e+00 -1.731247e-01 -1.813269e-02 6.801711e+00 1.728257e+01 -4.400393e-01 -4.608872e-02 1.728823e+01 > Total dipole moment: 20 6.578803e+00 1.059152e-01 -2.515889e-02 6.579704e+00 1.672165e+01 2.692097e-01 -6.394753e-02 1.672394e+01 > Total dipole moment: 21 6.936522e+00 -6.371194e-01 -1.560564e-02 6.965738e+00 1.763088e+01 -1.619396e+00 -3.966560e-02 1.770514e+01 > Total dipole moment: 22 6.659713e+00 -1.301991e-01 -2.380568e-02 6.661028e+00 1.692731e+01 -3.309331e-01 -6.050802e-02 1.693065e+01 > Total dipole moment: 23 6.584478e+00 -6.932980e-01 -1.791440e-02 6.620901e+00 1.673608e+01 -1.762188e+00 -4.553387e-02 1.682866e+01 > Total dipole moment: 24 6.790079e+00 -1.775202e-01 -1.846455e-02 6.792424e+00 1.725866e+01 -4.512114e-01 -4.693221e-02 1.726462e+01 > Total dipole moment: 25 6.489035e+00 7.668267e-01 -1.105100e-02 6.534196e+00 1.649348e+01 1.949080e+00 -2.808886e-02 1.660827e+01 > Total dipole moment: 26 6.358322e+00 -1.755996e-01 -3.356066e-02 6.360835e+00 1.616125e+01 -4.463297e-01 -8.530271e-02 1.616763e+01 > Total dipole moment: 27 6.706287e+00 -2.039585e-01 -2.067421e-02 6.709420e+00 1.704569e+01 -5.184110e-01 -5.254861e-02 1.705365e+01 > Total dipole moment: 28 6.745235e+00 -1.915249e-01 -1.912765e-02 6.747981e+00 1.714468e+01 -4.868079e-01 -4.861764e-02 1.715166e+01 > Total dipole moment: 29 5.766364e+00 -5.345516e-01 -4.275126e-02 5.791246e+00 1.465664e+01 -1.358695e+00 -1.086629e-01 1.471988e+01 > Total dipole moment: 30 6.785863e+00 -1.742058e-01 -1.842700e-02 6.788124e+00 1.724795e+01 -4.427871e-01 -4.683676e-02 1.725369e+01 > Total dipole moment: 31 6.788051e+00 -1.733218e-01 -1.838081e-02 6.790288e+00 1.725351e+01 -4.405401e-01 -4.671938e-02 1.725919e+01 > Total dipole moment: 32 6.104641e+00 -6.634478e-01 -1.631530e-02 6.140608e+00 1.551645e+01 -1.686316e+00 -4.146935e-02 1.560787e+01 > Total dipole moment: 33 5.970603e+00 7.446224e-01 -9.899874e-03 6.016864e+00 1.517576e+01 1.892642e+00 -2.516297e-02 1.529335e+01 > Total dipole moment: 34 5.399317e+00 -5.915993e-01 -4.499696e-02 5.431818e+00 1.372370e+01 -1.503696e+00 -1.143709e-01 1.380631e+01 > Total dipole moment: 35 5.406363e+00 -5.917616e-01 -4.456037e-02 5.438835e+00 1.374161e+01 -1.504108e+00 -1.132612e-01 1.382414e+01 > Total dipole moment: 36 5.807181e+00 -6.831817e-01 -1.466081e-02 5.847247e+00 1.476038e+01 -1.736475e+00 -3.726407e-02 1.486222e+01 > Total dipole moment: 37 5.814361e+00 -6.851572e-01 -1.358647e-02 5.854607e+00 1.477863e+01 -1.741496e+00 -3.453336e-02 1.488093e+01 > Total dipole moment: 38 5.675172e+00 8.208903e-01 -7.309480e-03 5.734238e+00 1.442485e+01 2.086495e+00 -1.857885e-02 1.457498e+01 > Total dipole moment: 39 5.683524e+00 8.212463e-01 -6.890980e-03 5.742555e+00 1.444608e+01 2.087400e+00 -1.751513e-02 1.459612e+01 > Total dipole moment: 40 6.117512e+00 -5.612953e-01 -4.264842e-02 6.143356e+00 1.554917e+01 -1.426671e+00 -1.084015e-01 1.561486e+01 > Total dipole moment: 41 6.449072e+00 -6.762181e-01 -1.467398e-02 6.484445e+00 1.639191e+01 -1.718775e+00 -3.729753e-02 1.648182e+01 > Total dipole moment: 42 6.329617e+00 7.407789e-01 -8.458696e-03 6.372823e+00 1.608829e+01 1.882873e+00 -2.149987e-02 1.619810e+01 > Total dipole moment: 43 7.458001e+00 -1.760998e-01 -1.117908e-02 7.460088e+00 1.895635e+01 -4.476012e-01 -2.841439e-02 1.896166e+01 > Total dipole moment: 44 7.512562e+00 -1.874257e-01 -2.182060e-02 7.514931e+00 1.909503e+01 -4.763887e-01 -5.546245e-02 1.910105e+01 > Total dipole moment: 45 7.509976e+00 -1.882043e-01 -1.649276e-02 7.512352e+00 1.908846e+01 -4.783677e-01 -4.192042e-02 1.909450e+01 > Total dipole moment: 46 5.401449e+00 -3.333032e-01 -6.172864e-02 5.412075e+00 1.372912e+01 -8.471724e-01 -1.568986e-01 1.375612e+01 > Total dipole moment: 47 5.750379e+00 -6.001664e-01 -4.511302e-02 5.781790e+00 1.461601e+01 -1.525471e+00 -1.146659e-01 1.469585e+01 > Total dipole moment: 48 6.158628e+00 -6.953119e-01 -1.449209e-02 6.197771e+00 1.565367e+01 -1.767307e+00 -3.683522e-02 1.575317e+01 > Total dipole moment: 49 6.029311e+00 8.103064e-01 -7.515443e-03 6.083523e+00 1.532498e+01 2.059594e+00 -1.910235e-02 1.546278e+01 < Electronic dipole moment: 0 8.144889e-03 -2.236450e-02 -5.183143e-04 2.380712e-02 2.070225e-02 -5.684490e-02 -1.317424e-03 6.051166e-02 < Electronic dipole moment: 1 8.136514e-03 -1.027877e-02 1.798597e-02 2.225649e-02 2.068096e-02 -2.612602e-02 4.571580e-02 5.657036e-02 < Electronic dipole moment: 2 2.041725e-02 -2.465265e-02 3.575403e-03 3.220871e-02 5.189548e-02 -6.266081e-02 9.087770e-03 8.186639e-02 < Electronic dipole moment: 3 -4.030832e-02 -2.808653e-02 -6.427567e-03 4.954722e-02 -1.024535e-01 -7.138886e-02 -1.633725e-02 1.259365e-01 < Electronic dipole moment: 4 7.003797e-02 -4.871030e-02 -2.525631e-02 8.897130e-02 1.780188e-01 -1.238093e-01 -6.419515e-02 2.261425e-01 < Electronic dipole moment: 5 2.484742e-02 -4.703281e-02 -2.855529e-02 6.037287e-02 6.315585e-02 -1.195455e-01 -7.258032e-02 1.534526e-01 < Electronic dipole moment: 6 3.248888e-02 -1.402460e-02 1.103377e-03 3.540387e-02 8.257850e-02 -3.564698e-02 2.804504e-03 8.998768e-02 < Electronic dipole moment: 7 -3.694499e-02 -4.100468e-02 -1.243512e-02 5.657692e-02 -9.390482e-02 -1.042235e-01 -3.160692e-02 1.438042e-01 < Electronic dipole moment: 8 5.518631e-02 2.181124e-03 9.649922e-03 5.606609e-02 1.402696e-01 5.543865e-03 2.452766e-02 1.425058e-01 < Electronic dipole moment: 9 1.250573e-02 -2.140947e-02 2.025603e-02 3.201664e-02 3.178641e-02 -5.441746e-02 5.148569e-02 8.137821e-02 < Electronic dipole moment: 10 -3.424132e-03 -2.148802e-02 -1.760498e-03 2.183023e-02 -8.703278e-03 -5.461711e-02 -4.474741e-03 5.548692e-02 < Electronic dipole moment: 11 7.958339e-03 -2.611469e-03 1.693931e-02 1.889697e-02 2.022808e-02 -6.637693e-03 4.305545e-02 4.803130e-02 < Electronic dipole moment: 12 9.971789e-03 -9.287079e-03 2.148697e-02 2.544359e-02 2.534576e-02 -2.360541e-02 5.461443e-02 6.467116e-02 < Electronic dipole moment: 13 4.904396e-02 6.793289e-04 1.597310e-02 5.158402e-02 1.246573e-01 1.726682e-03 4.059959e-02 1.311135e-01 < Electronic dipole moment: 14 5.123423e-02 -8.398121e-03 5.289040e-03 5.218667e-02 1.302244e-01 -2.134590e-02 1.344340e-02 1.326453e-01 < Electronic dipole moment: 15 5.648106e-02 -6.265543e-03 9.796194e-03 5.766570e-02 1.435606e-01 -1.592542e-02 2.489945e-02 1.465716e-01 < Electronic dipole moment: 16 2.921583e-02 -6.451082e-02 -4.307506e-02 8.288952e-02 7.425926e-02 -1.639702e-01 -1.094859e-01 2.106842e-01 < Electronic dipole moment: 17 -6.484399e-02 -4.344546e-02 3.030141e-02 8.372829e-02 -1.648170e-01 -1.104274e-01 7.701852e-02 2.128161e-01 < Electronic dipole moment: 18 3.392824e-02 2.814900e-03 -1.581768e-02 3.753996e-02 8.623701e-02 7.154765e-03 -4.020455e-02 9.541707e-02 < Electronic dipole moment: 19 6.194782e-02 -1.461539e-02 5.576323e-03 6.389239e-02 1.574557e-01 -3.714864e-02 1.417360e-02 1.623983e-01 < Electronic dipole moment: 20 -6.488655e-03 -1.870390e-02 -2.945505e-03 2.001536e-02 -1.649252e-02 -4.754058e-02 -7.486728e-03 5.087397e-02 < Electronic dipole moment: 21 -1.060703e-03 -2.898766e-02 -2.875664e-03 2.914926e-02 -2.696039e-03 -7.367931e-02 -7.309209e-03 7.409004e-02 < Electronic dipole moment: 22 -7.070424e-02 -4.618156e-02 -4.310450e-04 8.445124e-02 -1.797123e-01 -1.173818e-01 -1.095607e-03 2.146537e-01 < Electronic dipole moment: 23 -2.451016e-02 -1.799000e-02 -1.369213e-02 3.334460e-02 -6.229862e-02 -4.572604e-02 -3.480192e-02 8.475354e-02 < Electronic dipole moment: 24 -5.858793e-03 -7.083989e-02 -3.266591e-02 7.822837e-02 -1.489157e-02 -1.800571e-01 -8.302848e-02 1.988367e-01 < Electronic dipole moment: 25 -7.553455e-02 -3.929186e-02 3.467903e-02 9.193450e-02 -1.919897e-01 -9.986996e-02 8.814531e-02 2.336742e-01 < Electronic dipole moment: 26 2.588055e-02 -4.731487e-02 -4.331201e-02 6.916958e-02 6.578182e-02 -1.202624e-01 -1.100882e-01 1.758116e-01 < Electronic dipole moment: 27 -8.907558e-03 -5.535849e-03 -1.149711e-03 1.055045e-02 -2.264076e-02 -1.407073e-02 -2.922275e-03 2.681658e-02 < Electronic dipole moment: 28 -4.859506e-02 -2.015928e-02 2.322820e-02 5.751022e-02 -1.235163e-01 -5.123979e-02 5.904022e-02 1.461764e-01 < Electronic dipole moment: 29 2.226168e-02 1.779847e-02 -1.186222e-02 3.087200e-02 5.658355e-02 4.523921e-02 -3.015077e-02 7.846880e-02 < Electronic dipole moment: 30 -4.346311e-02 -4.102651e-02 5.101324e-03 5.998533e-02 -1.104722e-01 -1.042790e-01 1.296627e-02 1.524675e-01 < Electronic dipole moment: 31 1.207963e-02 -1.552107e-02 7.087940e-03 2.090598e-02 3.070336e-02 -3.945063e-02 1.801575e-02 5.313770e-02 < Electronic dipole moment: 32 4.336382e-03 -1.597433e-02 -7.618851e-03 1.822170e-02 1.102199e-02 -4.060271e-02 -1.936519e-02 4.631495e-02 < Electronic dipole moment: 33 1.893164e-02 -4.551456e-03 6.652175e-03 2.057606e-02 4.811944e-02 -1.156865e-02 1.690815e-02 5.229913e-02 < Electronic dipole moment: 34 -1.700574e-03 -1.087008e-02 5.578140e-03 1.233557e-02 -4.322428e-03 -2.762900e-02 1.417822e-02 3.135390e-02 < Electronic dipole moment: 35 6.641264e-03 -1.872538e-03 3.301390e-04 6.908095e-03 1.688041e-02 -4.759519e-03 8.391299e-04 1.755863e-02 < Electronic dipole moment: 36 -1.187052e-02 -3.874220e-02 -8.880658e-03 4.148172e-02 -3.017185e-02 -9.847287e-02 -2.257238e-02 1.054360e-01 < Electronic dipole moment: 37 5.873770e-02 -7.148427e-02 -4.814314e-02 1.042971e-01 1.492964e-01 -1.816949e-01 -1.223677e-01 2.650968e-01 < Electronic dipole moment: 38 -4.174321e-02 -4.013074e-02 3.717792e-02 6.881257e-02 -1.061007e-01 -1.020022e-01 9.449686e-02 1.749041e-01 < Electronic dipole moment: 39 6.744781e-02 9.885149e-03 -1.180478e-02 6.918291e-02 1.714353e-01 2.512555e-02 -3.000476e-02 1.758455e-01 < Electronic dipole moment: 40 3.151295e-02 -2.897342e-02 6.029728e-04 4.281225e-02 8.009795e-02 -7.364310e-02 1.532604e-03 1.088179e-01 < Electronic dipole moment: 41 9.646125e-02 -8.840867e-03 1.109265e-02 9.749862e-02 2.451801e-01 -2.247125e-02 2.819471e-02 2.478168e-01 < Electronic dipole moment: 42 2.338777e-02 -1.185618e-02 3.290846e-03 2.642700e-02 5.944579e-02 -3.013540e-02 8.364498e-03 6.717075e-02 < Electronic dipole moment: 43 -5.780794e-02 -6.267727e-02 -1.923374e-02 8.740786e-02 -1.469331e-01 -1.593098e-01 -4.888730e-02 2.221687e-01 < Electronic dipole moment: 44 7.755062e-03 -9.836475e-02 -6.124826e-02 1.161340e-01 1.971141e-02 -2.500183e-01 -1.556776e-01 2.951833e-01 < Electronic dipole moment: 45 -9.595636e-02 -6.664462e-02 2.563264e-02 1.196084e-01 -2.438968e-01 -1.693937e-01 6.515168e-02 3.040142e-01 < Electronic dipole moment: 46 1.550169e-02 -1.569070e-02 -2.456366e-02 3.301324e-02 3.940136e-02 -3.988179e-02 -6.243461e-02 8.391129e-02 < Electronic dipole moment: 47 -2.811236e-02 -5.738852e-02 -1.273701e-02 6.516117e-02 -7.145450e-02 -1.458671e-01 -3.237425e-02 1.656232e-01 < Electronic dipole moment: 48 4.578635e-02 -3.449918e-02 -1.146947e-03 5.734020e-02 1.163773e-01 -8.768819e-02 -2.915248e-03 1.457443e-01 < Electronic dipole moment: 49 -2.950197e-02 -3.799991e-02 -8.496283e-03 4.885229e-02 -7.498655e-02 -9.658616e-02 -2.159540e-02 1.241702e-01 > Electronic dipole moment: 0 6.829835e+00 -1.580983e-01 -4.022644e-03 6.831666e+00 1.735971e+01 -4.018459e-01 -1.022454e-02 1.736437e+01 > Electronic dipole moment: 1 6.829837e+00 -1.580983e-01 -4.022637e-03 6.831668e+00 1.735972e+01 -4.018459e-01 -1.022452e-02 1.736437e+01 > Electronic dipole moment: 2 6.830931e+00 -1.581123e-01 -4.018443e-03 6.832762e+00 1.736250e+01 -4.018816e-01 -1.021386e-02 1.736715e+01 > Electronic dipole moment: 3 6.831216e+00 -1.581354e-01 -4.030516e-03 6.833047e+00 1.736322e+01 -4.019402e-01 -1.024455e-02 1.736788e+01 > Electronic dipole moment: 4 7.929557e+00 -1.721596e-01 2.215330e-04 7.931425e+00 2.015493e+01 -4.375862e-01 5.630808e-04 2.015968e+01 > Electronic dipole moment: 5 7.973181e+00 -1.904002e-01 -1.071587e-02 7.975462e+00 2.026581e+01 -4.839490e-01 -2.723704e-02 2.027161e+01 > Electronic dipole moment: 6 7.966636e+00 -1.909143e-01 -6.897395e-03 7.968926e+00 2.024917e+01 -4.852558e-01 -1.753143e-02 2.025499e+01 > Electronic dipole moment: 7 6.830329e+00 -1.581280e-01 -4.023151e-03 6.832160e+00 1.736097e+01 -4.019215e-01 -1.022583e-02 1.736562e+01 > Electronic dipole moment: 8 6.836383e+00 -1.585247e-01 -4.022460e-03 6.838222e+00 1.737636e+01 -4.029297e-01 -1.022407e-02 1.738103e+01 > Electronic dipole moment: 9 6.826129e+00 -1.609361e-01 -4.234513e-03 6.828027e+00 1.735029e+01 -4.090589e-01 -1.076306e-02 1.735512e+01 > Electronic dipole moment: 10 6.832950e+00 -1.581914e-01 -4.041866e-03 6.834782e+00 1.736763e+01 -4.020825e-01 -1.027340e-02 1.737229e+01 > Electronic dipole moment: 11 6.833139e+00 -1.582115e-01 -4.028963e-03 6.834972e+00 1.736811e+01 -4.021337e-01 -1.024060e-02 1.737277e+01 > Electronic dipole moment: 12 6.794117e+00 -1.663705e-01 -5.714218e-03 6.796156e+00 1.726893e+01 -4.228716e-01 -1.452410e-02 1.727411e+01 > Electronic dipole moment: 13 6.700128e+00 -5.208524e-01 -2.659406e-02 6.720395e+00 1.703003e+01 -1.323875e+00 -6.759537e-02 1.708154e+01 > Electronic dipole moment: 14 6.828656e+00 -1.610480e-01 -4.219186e-03 6.830556e+00 1.735671e+01 -4.093433e-01 -1.072410e-02 1.736154e+01 > Electronic dipole moment: 15 6.826533e+00 -1.683940e-01 -4.790273e-03 6.828611e+00 1.735132e+01 -4.280149e-01 -1.217566e-02 1.735660e+01 > Electronic dipole moment: 16 6.831767e+00 -1.598140e-01 -4.015997e-03 6.833637e+00 1.736462e+01 -4.062069e-01 -1.020765e-02 1.736938e+01 > Electronic dipole moment: 17 6.831825e+00 -1.607211e-01 -4.024246e-03 6.833716e+00 1.736477e+01 -4.085125e-01 -1.022862e-02 1.736958e+01 > Electronic dipole moment: 18 6.830987e+00 -1.584401e-01 -4.031342e-03 6.832825e+00 1.736264e+01 -4.027146e-01 -1.024665e-02 1.736731e+01 > Electronic dipole moment: 19 6.831934e+00 -1.613677e-01 -4.018776e-03 6.833840e+00 1.736505e+01 -4.101559e-01 -1.021471e-02 1.736989e+01 > Electronic dipole moment: 20 6.611254e+00 1.176722e-01 -1.104497e-02 6.612310e+00 1.680413e+01 2.990930e-01 -2.807353e-02 1.680682e+01 > Electronic dipole moment: 21 6.968973e+00 -6.253624e-01 -1.491725e-03 6.996975e+00 1.771337e+01 -1.589513e+00 -3.791588e-03 1.778454e+01 > Electronic dipole moment: 22 6.692164e+00 -1.184421e-01 -9.691766e-03 6.693219e+00 1.700979e+01 -3.010498e-01 -2.463402e-02 1.701247e+01 > Electronic dipole moment: 23 6.616929e+00 -6.815410e-01 -3.800484e-03 6.651936e+00 1.681856e+01 -1.732305e+00 -9.659868e-03 1.690754e+01 > Electronic dipole moment: 24 6.822529e+00 -1.657632e-01 -4.350631e-03 6.824544e+00 1.734114e+01 -4.213280e-01 -1.105820e-02 1.734626e+01 > Electronic dipole moment: 25 6.521485e+00 7.785837e-01 3.062912e-03 6.567798e+00 1.657597e+01 1.978963e+00 7.785148e-03 1.669368e+01 > Electronic dipole moment: 26 6.390773e+00 -1.638426e-01 -1.944675e-02 6.392902e+00 1.624373e+01 -4.164463e-01 -4.942871e-02 1.624914e+01 > Electronic dipole moment: 27 6.738738e+00 -1.922015e-01 -6.560294e-03 6.741481e+00 1.712817e+01 -4.885276e-01 -1.667461e-02 1.713514e+01 > Electronic dipole moment: 28 6.777686e+00 -1.797679e-01 -5.013729e-03 6.780071e+00 1.722716e+01 -4.569245e-01 -1.274363e-02 1.723322e+01 > Electronic dipole moment: 29 5.798815e+00 -5.227946e-01 -2.863734e-02 5.822404e+00 1.473912e+01 -1.328812e+00 -7.278887e-02 1.479908e+01 > Electronic dipole moment: 30 6.818314e+00 -1.624488e-01 -4.313079e-03 6.820250e+00 1.733043e+01 -4.129038e-01 -1.096276e-02 1.733535e+01 > Electronic dipole moment: 31 6.820502e+00 -1.615648e-01 -4.266897e-03 6.822416e+00 1.733599e+01 -4.106568e-01 -1.084537e-02 1.734086e+01 > Electronic dipole moment: 32 6.137091e+00 -6.516907e-01 -2.201379e-03 6.171596e+00 1.559893e+01 -1.656433e+00 -5.595348e-03 1.568663e+01 > Electronic dipole moment: 33 6.003053e+00 7.563794e-01 4.214044e-03 6.050518e+00 1.525824e+01 1.922525e+00 1.071103e-02 1.537889e+01 > Electronic dipole moment: 34 5.431768e+00 -5.798423e-01 -3.088305e-02 5.462717e+00 1.380618e+01 -1.473812e+00 -7.849689e-02 1.388484e+01 > Electronic dipole moment: 35 5.438813e+00 -5.800046e-01 -3.044645e-02 5.469737e+00 1.382409e+01 -1.474225e+00 -7.738717e-02 1.390269e+01 > Electronic dipole moment: 36 5.839631e+00 -6.714247e-01 -5.468918e-04 5.878104e+00 1.484287e+01 -1.706592e+00 -1.390061e-03 1.494065e+01 > Electronic dipole moment: 37 5.846811e+00 -6.734002e-01 5.274509e-04 5.885463e+00 1.486112e+01 -1.711613e+00 1.340647e-03 1.495936e+01 > Electronic dipole moment: 38 5.707622e+00 8.326473e-01 6.804437e-03 5.768041e+00 1.450733e+01 2.116379e+00 1.729516e-02 1.466090e+01 > Electronic dipole moment: 39 5.715975e+00 8.330033e-01 7.222938e-03 5.776358e+00 1.452856e+01 2.117284e+00 1.835888e-02 1.468204e+01 > Electronic dipole moment: 40 6.149963e+00 -5.495383e-01 -2.853450e-02 6.174532e+00 1.563165e+01 -1.396787e+00 -7.252749e-02 1.569410e+01 > Electronic dipole moment: 41 6.481523e+00 -6.644611e-01 -5.600579e-04 6.515493e+00 1.647439e+01 -1.688892e+00 -1.423525e-03 1.656073e+01 > Electronic dipole moment: 42 6.362068e+00 7.525359e-01 5.655221e-03 6.406422e+00 1.617077e+01 1.912756e+00 1.437414e-02 1.628350e+01 > Electronic dipole moment: 43 7.490452e+00 -1.643428e-01 2.934839e-03 7.492255e+00 1.903883e+01 -4.177179e-01 7.459619e-03 1.904342e+01 > Electronic dipole moment: 44 7.545012e+00 -1.756687e-01 -7.706685e-03 7.547061e+00 1.917751e+01 -4.465054e-01 -1.958844e-02 1.918272e+01 > Electronic dipole moment: 45 7.542426e+00 -1.764473e-01 -2.378842e-03 7.544490e+00 1.917094e+01 -4.484843e-01 -6.046414e-03 1.917619e+01 > Electronic dipole moment: 46 5.433900e+00 -3.215462e-01 -4.761472e-02 5.443613e+00 1.381160e+01 -8.172891e-01 -1.210246e-01 1.383629e+01 > Electronic dipole moment: 47 5.782829e+00 -5.884094e-01 -3.099910e-02 5.812771e+00 1.469849e+01 -1.495588e+00 -7.879188e-02 1.477459e+01 > Electronic dipole moment: 48 6.191078e+00 -6.835549e-01 -3.781687e-04 6.228700e+00 1.573615e+01 -1.737424e+00 -9.612091e-04 1.583178e+01 > Electronic dipole moment: 49 6.061762e+00 8.220634e-01 6.598474e-03 6.117253e+00 1.540746e+01 2.089477e+00 1.677165e-02 1.554851e+01 < Transition dipole moment: 0 -> 1 -1.346680e-01 -2.085309e-01 -7.067468e-02 2.580998e-01 -3.422921e-01 -5.300328e-01 -1.796372e-01 6.560245e-01 < Transition dipole moment: 0 -> 2 -3.069990e-02 -4.950371e-02 -1.306719e+00 1.308017e+00 -7.803138e-02 -1.258259e-01 -3.321349e+00 3.324647e+00 < Transition dipole moment: 0 -> 3 1.616311e-01 1.296695e+00 -6.143356e-02 1.308173e+00 4.108253e-01 3.295872e+00 -1.561486e-01 3.325046e+00 < Transition dipole moment: 0 -> 4 -4.537264e-03 -4.958912e-02 -8.539778e-02 9.885569e-02 -1.153258e-02 -1.260430e-01 -2.170595e-01 2.512661e-01 < Transition dipole moment: 0 -> 5 -1.572522e-02 1.005993e-02 1.055033e-02 2.144281e-02 -3.996954e-02 2.556979e-02 2.681628e-02 5.450221e-02 < Transition dipole moment: 0 -> 6 1.805117e-02 5.240133e-03 7.163820e-03 2.011527e-02 4.588150e-02 1.331909e-02 1.820862e-02 5.112792e-02 < Transition dipole moment: 0 -> 7 1.637910e+00 -2.179280e-01 -4.609047e-02 1.652987e+00 4.163154e+00 -5.539177e-01 -1.171503e-01 4.201475e+00 < Transition dipole moment: 0 -> 8 1.827145e-02 -2.566298e-02 5.799441e-01 5.807991e-01 4.644140e-02 -6.522880e-02 1.474071e+00 1.476244e+00 < Transition dipole moment: 0 -> 9 2.927861e-02 1.095468e-01 6.367343e-01 6.467521e-01 7.441881e-02 2.784402e-01 1.618417e+00 1.643880e+00 < Transition dipole moment: 0 -> 10 -9.872410e-02 -7.838875e-01 5.896364e-02 7.922770e-01 -2.509317e-01 -1.992444e+00 1.498707e-01 2.013768e+00 < Transition dipole moment: 0 -> 11 2.066606e-02 3.470128e-01 -4.746414e-02 3.508530e-01 5.252788e-02 8.820187e-01 -1.206418e-01 8.917794e-01 < Transition dipole moment: 0 -> 12 9.107356e-03 4.694777e-02 3.983091e-01 4.011698e-01 2.314859e-02 1.193294e-01 1.012401e+00 1.019672e+00 < Transition dipole moment: 0 -> 13 7.568630e-04 7.873374e-03 -5.960849e-02 6.013098e-02 1.923754e-03 2.001212e-02 -1.515097e-01 1.528377e-01 < Transition dipole moment: 0 -> 14 -5.872716e-03 2.024711e-02 -8.197891e-03 2.261945e-02 -1.492696e-02 5.146303e-02 -2.083697e-02 5.749293e-02 < Transition dipole moment: 0 -> 15 -2.889180e-03 -1.737212e-04 9.690949e-03 1.011395e-02 -7.343566e-03 -4.415552e-04 2.463194e-02 2.570711e-02 < Transition dipole moment: 0 -> 16 7.675154e-03 -5.551624e-02 -9.752349e-02 1.124802e-01 1.950830e-02 -1.411082e-01 -2.478800e-01 2.858962e-01 < Transition dipole moment: 0 -> 17 1.560406e-02 -2.727536e-02 -6.102063e-01 6.110148e-01 3.966157e-02 -6.932706e-02 -1.550990e+00 1.553045e+00 < Transition dipole moment: 0 -> 18 3.631240e-02 -6.819511e-01 5.046987e-02 6.847796e-01 9.229694e-02 -1.733347e+00 1.282816e-01 1.740537e+00 < Transition dipole moment: 0 -> 19 -9.200225e-03 -3.994425e-02 -3.679926e-02 5.508514e-02 -2.338464e-02 -1.015282e-01 -9.353442e-02 1.400125e-01 < Transition dipole moment: 0 -> 20 -1.322031e-01 -1.643179e-02 -2.212763e-02 1.350455e-01 -3.360268e-01 -4.176544e-02 -5.624284e-02 3.432515e-01 < Transition dipole moment: 0 -> 21 3.691779e-01 9.511453e-02 1.515177e-02 3.815346e-01 9.383568e-01 2.417571e-01 3.851198e-02 9.697645e-01 < Transition dipole moment: 0 -> 22 -1.031575e-02 -6.815478e-03 -8.198230e-03 1.483497e-02 -2.622002e-02 -1.732322e-02 -2.083783e-02 3.770674e-02 < Transition dipole moment: 0 -> 23 -1.293157e-02 3.122140e-03 -2.501507e-03 1.353628e-02 -3.286878e-02 7.935690e-03 -6.358199e-03 3.440579e-02 < Transition dipole moment: 0 -> 24 -4.805670e-03 3.776560e-02 7.290010e-01 7.299944e-01 -1.221480e-02 9.599060e-02 1.852936e+00 1.855461e+00 < Transition dipole moment: 0 -> 25 -1.429531e-03 2.713484e-02 -7.441194e-02 7.921793e-02 -3.633506e-03 6.896990e-02 -1.891363e-01 2.013519e-01 < Transition dipole moment: 0 -> 26 -1.527414e-04 6.801508e-01 -9.083202e-03 6.802114e-01 -3.882300e-04 1.728771e+00 -2.308720e-02 1.728925e+00 < Transition dipole moment: 0 -> 27 -9.356998e-04 5.751104e-02 2.553778e-03 5.757531e-02 -2.378312e-03 1.461785e-01 6.491058e-03 1.463419e-01 < Transition dipole moment: 0 -> 28 -1.222622e-03 -2.400538e-02 3.017203e-02 3.857596e-02 -3.107595e-03 -6.101561e-02 7.668967e-02 9.805033e-02 < Transition dipole moment: 0 -> 29 3.548936e-03 -4.487641e-02 7.170929e-03 4.558409e-02 9.020498e-03 -1.140645e-01 1.822669e-02 1.158632e-01 < Transition dipole moment: 0 -> 30 1.435467e-03 -1.860163e-02 -2.986867e-02 3.521674e-02 3.648594e-03 -4.728063e-02 -7.591860e-02 8.951203e-02 < Transition dipole moment: 0 -> 31 5.072228e-02 -3.927091e-02 1.219686e-02 6.529715e-02 1.289232e-01 -9.981672e-02 3.100133e-02 1.659688e-01 < Transition dipole moment: 0 -> 32 2.585544e-02 -2.132883e-02 1.884589e-02 3.845244e-02 6.571798e-02 -5.421248e-02 4.790148e-02 9.773637e-02 < Transition dipole moment: 0 -> 33 -1.634266e-03 -3.438965e-02 8.534894e-02 9.203130e-02 -4.153890e-03 -8.740980e-02 2.169354e-01 2.339203e-01 < Transition dipole moment: 0 -> 34 4.480192e-03 1.505495e-01 -3.861863e-01 4.145179e-01 1.138751e-02 3.826588e-01 -9.815880e-01 1.053600e+00 < Transition dipole moment: 0 -> 35 -9.343520e-03 -3.995945e-01 -1.394413e-01 4.233284e-01 -2.374886e-02 -1.015668e+00 -3.544245e-01 1.075994e+00 < Transition dipole moment: 0 -> 36 -3.906095e-02 -8.538684e-04 -1.266457e-03 3.909080e-02 -9.928305e-02 -2.170317e-03 -3.219014e-03 9.935893e-02 < Transition dipole moment: 0 -> 37 1.133749e+00 -1.795197e-02 -3.786478e-04 1.133891e+00 2.881702e+00 -4.562937e-02 -9.624268e-04 2.882064e+00 < Transition dipole moment: 0 -> 38 -8.979770e-02 3.491104e-03 9.996017e-03 9.041977e-02 -2.282430e-01 8.873503e-03 2.540735e-02 2.298242e-01 < Transition dipole moment: 0 -> 39 -6.724972e-02 4.317473e-03 1.923262e-03 6.741561e-02 -1.709318e-01 1.097392e-02 4.888447e-03 1.713534e-01 < Transition dipole moment: 0 -> 40 -5.005496e-03 4.523945e-03 1.926275e-03 7.016524e-03 -1.272270e-02 1.149872e-02 4.896104e-03 1.783423e-02 < Transition dipole moment: 0 -> 41 1.993355e-02 -1.521025e-03 -7.311969e-02 7.580336e-02 5.066604e-02 -3.866061e-03 -1.858518e-01 1.926730e-01 < Transition dipole moment: 0 -> 42 6.217808e-02 -8.621658e-02 2.709062e-03 1.063332e-01 1.580409e-01 -2.191407e-01 6.885750e-03 2.702721e-01 < Transition dipole moment: 0 -> 43 1.151522e+00 -1.247933e-02 3.547834e-03 1.151595e+00 2.926879e+00 -3.171929e-02 9.017696e-03 2.927064e+00 < Transition dipole moment: 0 -> 44 1.809162e-02 4.470835e-04 -1.127857e-02 2.132399e-02 4.598432e-02 1.136373e-03 -2.866726e-02 5.420019e-02 < Transition dipole moment: 0 -> 45 -7.064270e-02 -3.188323e-02 -3.060237e-01 3.156857e-01 -1.795559e-01 -8.103910e-02 -7.778349e-01 8.023931e-01 < Transition dipole moment: 0 -> 46 -2.866063e-01 -2.796446e-01 3.240646e-02 4.017393e-01 -7.284807e-01 -7.107858e-01 8.236902e-02 1.021120e+00 < Transition dipole moment: 0 -> 47 -8.015220e-01 9.556222e-02 1.156426e-02 8.072815e-01 -2.037266e+00 2.428950e-01 2.939341e-02 2.051905e+00 < Transition dipole moment: 0 -> 48 -5.224225e-04 -6.371085e-03 -1.083448e-02 1.257973e-02 -1.327866e-03 -1.619369e-02 -2.753852e-02 3.197450e-02 < Transition dipole moment: 0 -> 49 -2.554306e-03 5.663173e-03 -4.729220e-03 7.807786e-03 -6.492401e-03 1.439435e-02 -1.202048e-02 1.984542e-02 > Transition dipole moment: 0 -> 1 -1.472374e-03 2.523405e-05 -1.300069e-06 1.472591e-03 -3.742403e-03 6.413857e-05 -3.304447e-06 3.742954e-03 > Transition dipole moment: 0 -> 2 -3.450715e-02 5.443565e-04 -2.591367e-04 3.451242e-02 -8.770846e-02 1.383616e-03 -6.586598e-04 8.772184e-02 > Transition dipole moment: 0 -> 3 -9.615576e-03 -1.021886e-04 -4.615088e-03 1.066625e-02 -2.444036e-02 -2.597376e-04 -1.173039e-02 2.711090e-02 > Transition dipole moment: 0 -> 4 -1.096279e+00 1.936106e-02 -4.360366e-03 1.096459e+00 -2.786464e+00 4.921093e-02 -1.108295e-02 2.786920e+00 > Transition dipole moment: 0 -> 5 4.514882e-02 -8.537772e-02 -1.273278e-01 1.598128e-01 1.147569e-01 -2.170086e-01 -3.236350e-01 4.062037e-01 > Transition dipole moment: 0 -> 6 3.735909e-02 -1.311430e-01 7.623541e-02 1.562243e-01 9.495735e-02 -3.333323e-01 1.937711e-01 3.970826e-01 > Transition dipole moment: 0 -> 7 -2.651965e-02 5.789726e-04 -1.215425e-03 2.655380e-02 -6.740624e-02 1.471602e-03 -3.089303e-03 6.749304e-02 > Transition dipole moment: 0 -> 8 -1.003627e-01 1.023003e-03 8.541834e-04 1.003716e-01 -2.550966e-01 2.600215e-03 2.171118e-03 2.551191e-01 > Transition dipole moment: 0 -> 9 3.120293e-02 1.650852e-04 -9.680240e-04 3.121838e-02 7.930995e-02 4.196047e-04 -2.460472e-03 7.934921e-02 > Transition dipole moment: 0 -> 10 1.257083e-03 -2.126536e-03 -7.619254e-03 8.009709e-03 3.195187e-03 -5.405117e-03 -1.936621e-02 2.035865e-02 > Transition dipole moment: 0 -> 11 4.473530e-03 -7.451257e-03 2.167732e-03 8.957275e-03 1.137058e-02 -1.893921e-02 5.509825e-03 2.276713e-02 > Transition dipole moment: 0 -> 12 -1.975279e-03 -2.308046e-03 -4.712245e-02 4.722027e-02 -5.020660e-03 -5.866469e-03 -1.197733e-01 1.200220e-01 > Transition dipole moment: 0 -> 13 1.314604e-01 6.600228e-01 -2.642123e-02 6.735058e-01 3.341390e-01 1.677611e+00 -6.715608e-02 1.711881e+00 > Transition dipole moment: 0 -> 14 3.343420e-03 6.808852e-02 -6.488789e-03 6.847868e-02 8.498128e-03 1.730638e-01 -1.649286e-02 1.740555e-01 > Transition dipole moment: 0 -> 15 -5.296090e-03 1.442949e-01 -3.203499e-03 1.444276e-01 -1.346132e-02 3.667610e-01 -8.142483e-03 3.670983e-01 > Transition dipole moment: 0 -> 16 1.803801e-02 -6.888430e-03 1.697549e-02 2.570968e-02 4.584806e-02 -1.750864e-02 4.314739e-02 6.534749e-02 > Transition dipole moment: 0 -> 17 -2.584907e-02 5.687129e-03 2.222518e-02 3.456120e-02 -6.570181e-02 1.445524e-02 5.649079e-02 8.784583e-02 > Transition dipole moment: 0 -> 18 9.081985e-03 -1.847708e-03 5.796654e-03 1.093150e-02 2.308411e-02 -4.696407e-03 1.473363e-02 2.778510e-02 > Transition dipole moment: 0 -> 19 1.093449e-02 -2.269174e-03 1.965818e-02 2.260876e-02 2.779270e-02 -5.767667e-03 4.996612e-02 5.746575e-02 > Transition dipole moment: 0 -> 20 -1.217858e-01 2.595534e-01 -6.431507e-02 2.938302e-01 -3.095487e-01 6.597190e-01 -1.634726e-01 7.468419e-01 > Transition dipole moment: 0 -> 21 -4.936688e-02 5.838431e-02 2.686133e-01 2.792828e-01 -1.254781e-01 1.483981e-01 6.827470e-01 7.098663e-01 > Transition dipole moment: 0 -> 22 4.514490e-01 -1.158208e-01 -8.825028e-03 4.661529e-01 1.147469e+00 -2.943872e-01 -2.243099e-02 1.184843e+00 > Transition dipole moment: 0 -> 23 -5.754146e-03 -1.332911e-03 1.428227e-01 1.429447e-01 -1.462558e-02 -3.387924e-03 3.630191e-01 3.633294e-01 > Transition dipole moment: 0 -> 24 -2.099317e-02 5.013681e-03 3.490335e-02 4.103772e-02 -5.335934e-02 1.274351e-02 8.871549e-02 1.043075e-01 > Transition dipole moment: 0 -> 25 1.233114e-02 -8.533739e-02 -4.747309e-03 8.635429e-02 3.134264e-02 -2.169060e-01 -1.206646e-02 2.194908e-01 > Transition dipole moment: 0 -> 26 3.008945e-01 -1.226502e-01 -9.766178e-03 3.250783e-01 7.647976e-01 -3.117457e-01 -2.482315e-02 8.262669e-01 > Transition dipole moment: 0 -> 27 6.270404e-02 1.996255e-02 1.915627e-03 6.583289e-02 1.593778e-01 5.073975e-02 4.869039e-03 1.673306e-01 > Transition dipole moment: 0 -> 28 4.404367e-03 -3.137668e-03 -8.229951e-02 8.247698e-02 1.119479e-02 -7.975158e-03 -2.091845e-01 2.096356e-01 > Transition dipole moment: 0 -> 29 3.206046e-01 -1.124799e-02 4.868631e-03 3.208388e-01 8.148958e-01 -2.858953e-02 1.237483e-02 8.154910e-01 > Transition dipole moment: 0 -> 30 3.781628e-02 -4.067249e-03 -5.257167e-03 3.839598e-02 9.611942e-02 -1.033792e-02 -1.336239e-02 9.759288e-02 > Transition dipole moment: 0 -> 31 3.403345e-02 -2.547838e-03 6.796894e-03 3.479893e-02 8.650443e-02 -6.475960e-03 1.727599e-02 8.845006e-02 > Transition dipole moment: 0 -> 32 -6.516531e-03 2.564750e-04 8.285056e-02 8.310683e-02 -1.656337e-02 6.518947e-04 2.105852e-01 2.112365e-01 > Transition dipole moment: 0 -> 33 6.853180e-02 -7.133215e-02 -4.391819e-04 9.891954e-02 1.741905e-01 -1.813083e-01 -1.116289e-03 2.514284e-01 > Transition dipole moment: 0 -> 34 -6.377398e-04 5.125559e-03 -1.216751e-01 1.217847e-01 -1.620973e-03 1.302787e-02 -3.092674e-01 3.095459e-01 > Transition dipole moment: 0 -> 35 1.901380e-02 3.752109e-02 2.232485e-02 4.762096e-02 4.832826e-02 9.536913e-02 5.674411e-02 1.210404e-01 > Transition dipole moment: 0 -> 36 -6.990594e-02 -2.870909e-02 4.423130e-03 7.570084e-02 -1.776832e-01 -7.297123e-02 1.124248e-02 1.924124e-01 > Transition dipole moment: 0 -> 37 1.864862e-02 6.727435e-03 1.485583e-02 2.477348e-02 4.740008e-02 1.709944e-02 3.775977e-02 6.296792e-02 > Transition dipole moment: 0 -> 38 -7.241903e-03 3.183488e-03 4.247084e-03 8.978724e-03 -1.840709e-02 8.091621e-03 1.079501e-02 2.282164e-02 > Transition dipole moment: 0 -> 39 -3.129959e-02 1.845318e-02 -1.348345e-04 3.633459e-02 -7.955564e-02 4.690330e-02 -3.427152e-04 9.235333e-02 > Transition dipole moment: 0 -> 40 -6.741383e-01 -5.208998e-02 7.095841e-03 6.761850e-01 -1.713489e+00 -1.323996e-01 1.803583e-02 1.718691e+00 > Transition dipole moment: 0 -> 41 1.904574e-02 -1.688451e-03 -2.072080e-01 2.080883e-01 4.840945e-02 -4.291615e-03 -5.266704e-01 5.289079e-01 > Transition dipole moment: 0 -> 42 -2.365830e-01 3.049950e-01 -1.162497e-03 3.859985e-01 -6.013342e-01 7.752201e-01 -2.954773e-03 9.811104e-01 > Transition dipole moment: 0 -> 43 3.955702e-01 -2.121183e-02 -5.587970e-03 3.961779e-01 1.005439e+00 -5.391510e-02 -1.420321e-02 1.006984e+00 > Transition dipole moment: 0 -> 44 -3.935086e-03 2.780161e-02 1.456611e-01 1.483427e-01 -1.000199e-02 7.066465e-02 3.702336e-01 3.770497e-01 > Transition dipole moment: 0 -> 45 -8.710054e-03 1.476861e-01 -3.729491e-02 1.525712e-01 -2.213875e-02 3.753808e-01 -9.479424e-02 3.877974e-01 > Transition dipole moment: 0 -> 46 1.419660e-02 1.497047e-02 5.039968e-01 5.044189e-01 3.608416e-02 3.805114e-02 1.281032e+00 1.282105e+00 > Transition dipole moment: 0 -> 47 -4.307469e-01 -3.909181e-02 2.713852e-03 4.325256e-01 -1.094850e+00 -9.936149e-02 6.897926e-03 1.099371e+00 > Transition dipole moment: 0 -> 48 1.185276e-02 -1.076445e-03 -1.488089e-01 1.492841e-01 3.012671e-02 -2.736051e-03 -3.782346e-01 3.794423e-01 > Transition dipole moment: 0 -> 49 -1.228610e-01 2.086929e-01 -2.580469e-03 2.421863e-01 -3.122815e-01 5.304446e-01 -6.558898e-03 6.155764e-01 < Core kinetic: 3.380019e-05 9.197574e-04 < Core repulsion: 2.185192e+01 5.946256e+02 > Core kinetic: 5.177742e-02 1.408947e+00 > Core repulsion: 2.177739e+01 5.925978e+02 < (inc. core rep.): -1.202050e+01 -3.270972e+02 < Total: -1.202047e+01 -3.270963e+02 < Error: -1.510670e-07 -4.110776e-06 > (inc. core rep.): 3.722485e+00 1.012948e+02 > Total: 3.774262e+00 1.027037e+02 > Error: 4.166372e-02 1.133737e+00 < Atom coordinates: 0 C 1.047258e-04 3.773860e-02 -6.808250e-06 5.541852e-05 1.997041e-02 -3.602771e-06 < Atom coordinates: 1 C 2.822760e+00 -2.831134e-02 3.781059e-03 1.493740e+00 -1.498172e-02 2.000850e-03 < Atom coordinates: 2 H -6.617339e-01 1.967770e+00 1.871957e-03 -3.501745e-01 1.041299e+00 9.905968e-04 < Atom coordinates: 3 H -6.957804e-01 -9.834923e-01 -1.738395e+00 -3.681911e-01 -5.204417e-01 -9.199190e-01 < Atom coordinates: 4 H -6.994035e-01 -9.841242e-01 1.703698e+00 -3.701084e-01 -5.207761e-01 9.015579e-01 < Atom coordinates: 5 H 3.499833e+00 9.826411e-01 -1.702097e+00 1.852032e+00 5.199913e-01 -9.007108e-01 < Atom coordinates: 6 H 3.458498e+00 9.902029e-01 1.719676e+00 1.830158e+00 5.239928e-01 9.100135e-01 < Atom coordinates: 7 H 3.515153e+00 -1.965751e+00 9.798755e-07 1.860139e+00 -1.040231e+00 5.185278e-07 > Atom coordinates: 0 C -2.879815e-05 3.788272e-02 -3.255698e-06 -1.523932e-05 2.004667e-02 -1.722841e-06 > Atom coordinates: 1 C 2.823503e+00 -2.838088e-02 3.778859e-03 1.494134e+00 -1.501852e-02 1.999686e-03 > Atom coordinates: 2 H -6.701104e-01 1.978021e+00 1.843610e-03 -3.546071e-01 1.046723e+00 9.755965e-04 > Atom coordinates: 3 H -7.045596e-01 -9.892284e-01 -1.746845e+00 -3.728369e-01 -5.234771e-01 -9.243906e-01 > Atom coordinates: 4 H -7.083032e-01 -9.899835e-01 1.712076e+00 -3.748179e-01 -5.238767e-01 9.059914e-01 > Atom coordinates: 5 H 3.506160e+00 9.910968e-01 -1.716182e+00 1.855380e+00 5.244658e-01 -9.081642e-01 > Atom coordinates: 6 H 3.464486e+00 9.987124e-01 1.733861e+00 1.833327e+00 5.284959e-01 9.175200e-01 > Atom coordinates: 7 H 3.521620e+00 -1.982260e+00 -1.487995e-05 1.863561e+00 -1.048967e+00 -7.874132e-06 < Center of Mass: 1.409688e+00 4.008517e-03 9.965590e-04 7.459748e-01 2.121216e-03 5.273563e-04 > Center of Mass: 1.409688e+00 4.008506e-03 9.965588e-04 7.459748e-01 2.121210e-03 5.273562e-04 < Atom momenta: 0 C 5.321409e-03 -2.839339e-03 -3.466291e-04 4.433995e-01 -2.365842e-01 -2.888242e-02 < Atom momenta: 1 C -5.761929e-03 1.754406e-03 8.181627e-05 -4.801052e-01 1.461835e-01 6.817234e-03 < Atom momenta: 2 H -1.404787e-03 1.601702e-03 -7.541686e-05 -1.170520e-01 1.334597e-01 -6.284011e-03 < Atom momenta: 3 H -7.336642e-04 4.700417e-04 6.532582e-04 -6.113160e-02 3.916561e-02 5.443188e-02 < Atom momenta: 4 H -8.734533e-04 1.927284e-04 -3.386435e-04 -7.277935e-02 1.605884e-02 -2.821702e-02 < Atom momenta: 5 H 1.060833e-03 -7.074233e-05 -8.667941e-05 8.839254e-02 -5.894512e-03 -7.222448e-03 < Atom momenta: 6 H 1.274173e-03 -5.824522e-05 1.082755e-04 1.061688e-01 -4.853207e-03 9.021911e-03 < Atom momenta: 7 H 1.117418e-03 -1.050551e-03 4.018976e-06 9.310740e-02 -8.753577e-02 3.348759e-04 > Atom momenta: 0 C -1.363165e-03 4.496619e-03 -1.609588e-04 -1.135839e-01 3.746749e-01 -1.341168e-02 > Atom momenta: 1 C 3.199211e-02 -1.783582e-03 -3.040259e-05 2.665701e+00 -1.486146e-01 -2.533256e-03 > Atom momenta: 2 H -3.706993e-02 4.515165e-02 -1.949267e-04 -3.088804e+00 3.762202e+00 -1.624201e-02 > Atom momenta: 3 H -3.812303e-02 -2.392033e-02 -3.526599e-02 -3.176551e+00 -1.993130e+00 -2.938492e+00 > Atom momenta: 4 H -3.877382e-02 -2.471603e-02 3.526748e-02 -3.230777e+00 -2.059431e+00 2.938617e+00 > Atom momenta: 5 H 2.797370e-02 3.591820e-02 -6.003325e-02 2.330872e+00 2.992837e+00 -5.002192e+00 > Atom momenta: 6 H 2.674216e-02 3.616087e-02 6.048208e-02 2.228255e+00 3.013057e+00 5.039590e+00 > Atom momenta: 7 H 2.862198e-02 -7.130739e-02 -6.403855e-05 2.384889e+00 -5.941595e+00 -5.335928e-03 MPI processes: 1 MKL_NUM_THREADS:2 OMP_NUM_THREADS:2 command: ../src/molds < c2h6_pm3pddg_directCIS_singlet_force.in > temp.dat command: diff c2h6_pm3pddg_directCIS_singlet_force.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < Energy of MO: 0 occ -1.296600e+00 -3.528257e+01 < Energy of MO: 1 occ -8.489860e-01 -2.310227e+01 < Energy of MO: 2 occ -5.677530e-01 -1.544947e+01 < Energy of MO: 3 occ -5.624206e-01 -1.530436e+01 < Energy of MO: 4 occ -4.997217e-01 -1.359823e+01 < Energy of MO: 5 occ -4.381053e-01 -1.192155e+01 < Energy of MO: 6 occ -4.317509e-01 -1.174863e+01 < Energy of MO: 7 unocc 1.407288e-01 3.829457e+00 < Energy of MO: 8 unocc 1.509286e-01 4.107010e+00 < Energy of MO: 9 unocc 1.615462e-01 4.395930e+00 < Energy of MO: 10 unocc 1.659177e-01 4.514887e+00 < Energy of MO: 11 unocc 1.792993e-01 4.879021e+00 < Energy of MO: 12 unocc 1.903692e-01 5.180251e+00 < Energy of MO: 13 unocc 1.963613e-01 5.343305e+00 > Energy of MO: 0 occ -3.527103e+00 -9.597812e+01 > Energy of MO: 1 occ -3.076154e+00 -8.370707e+01 > Energy of MO: 2 occ -2.776409e+00 -7.555053e+01 > Energy of MO: 3 occ -2.774546e+00 -7.549984e+01 > Energy of MO: 4 occ -2.680313e+00 -7.293562e+01 > Energy of MO: 5 occ -2.615095e+00 -7.116092e+01 > Energy of MO: 6 occ -2.554424e+00 -6.950998e+01 > Energy of MO: 7 unocc -2.491072e+00 -6.778606e+01 > Energy of MO: 8 unocc -2.457266e+00 -6.686614e+01 > Energy of MO: 9 unocc -2.455335e+00 -6.681359e+01 > Energy of MO: 10 unocc -2.403986e+00 -6.541630e+01 > Energy of MO: 11 unocc -2.054494e+00 -5.590606e+01 > Energy of MO: 12 unocc -1.985911e+00 -5.403982e+01 > Energy of MO: 13 unocc -1.966925e+00 -5.352318e+01 < Electronic energy(SCF): -1.229907e+01 -3.346774e+02 > Electronic energy(SCF): 3.868416e+00 1.052658e+02 < Total Dipole moment(SCF): -1.966020e-02 -3.375670e-02 -1.470642e-02 4.174107e-02 -4.997125e-02 -8.580099e-02 -3.738000e-02 1.060952e-01 > Total Dipole moment(SCF): 6.742153e+00 -1.677261e-01 -1.797682e-02 6.744263e+00 1.713685e+01 -4.263173e-01 -4.569252e-02 1.714221e+01 < Electronic Dipole moment(SCF): 8.026715e-03 -2.242112e-02 -5.620179e-04 2.382122e-02 2.040188e-02 -5.698881e-02 -1.428507e-03 6.054751e-02 > Electronic Dipole moment(SCF): 6.769840e+00 -1.563905e-01 -3.832416e-03 6.771647e+00 1.720722e+01 -3.975051e-01 -9.741032e-03 1.721181e+01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.698901e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.685691e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.257965e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.741209e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.820160e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.838387e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.849500e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.338696e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -7.585795e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.545737e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Excitation energies: 1 2.785983e-01 7.581107e+00 -6.392040e-01 (6 -> 9) < Excitation energies: 2 2.791917e-01 7.597252e+00 9.099852e-01 (6 -> 7) < Excitation energies: 3 2.837531e-01 7.721375e+00 9.016325e-01 (5 -> 7) < Excitation energies: 4 2.901090e-01 7.894332e+00 8.681948e-01 (6 -> 8) < Excitation energies: 5 2.945450e-01 8.015041e+00 8.255906e-01 (5 -> 8) < Excitation energies: 6 3.063580e-01 8.336493e+00 5.971350e-01 (5 -> 13) < Excitation energies: 7 3.213008e-01 8.743109e+00 9.389993e-01 (4 -> 7) < Excitation energies: 8 3.312464e-01 9.013745e+00 7.350071e-01 (6 -> 10) < Excitation energies: 9 3.371295e-01 9.173834e+00 7.239406e-01 (6 -> 11) < Excitation energies: 10 3.403786e-01 9.262247e+00 8.912045e-01 (5 -> 11) < Excitation energies: 11 3.507145e-01 9.543505e+00 6.572894e-01 (5 -> 10) < Excitation energies: 12 3.544757e-01 9.645853e+00 -6.196280e-01 (5 -> 9) < Excitation energies: 13 3.573234e-01 9.723342e+00 7.046009e-01 (5 -> 12) < Excitation energies: 14 3.660205e-01 9.960004e+00 6.201068e-01 (6 -> 12) < Excitation energies: 15 3.672502e-01 9.993465e+00 6.640480e-01 (6 -> 13) < Excitation energies: 16 3.991692e-01 1.086203e+01 9.031849e-01 (4 -> 8) < Excitation energies: 17 4.017391e-01 1.093196e+01 9.524909e-01 (4 -> 9) < Excitation energies: 18 4.075165e-01 1.108918e+01 9.358027e-01 (4 -> 10) < Excitation energies: 19 4.145989e-01 1.128190e+01 9.606592e-01 (4 -> 12) < Excitation energies: 20 4.178513e-01 1.137040e+01 8.648788e-01 (4 -> 13) < Excitation energies: 21 4.189907e-01 1.140141e+01 8.251320e-01 (4 -> 11) < Excitation energies: 22 4.282025e-01 1.165208e+01 8.721775e-01 (3 -> 7) < Excitation energies: 23 4.341316e-01 1.181342e+01 8.509658e-01 (2 -> 7) < Excitation energies: 24 4.744134e-01 1.290955e+01 8.918959e-01 (3 -> 8) < Excitation energies: 25 4.770106e-01 1.298022e+01 8.698934e-01 (3 -> 9) < Excitation energies: 26 4.806770e-01 1.307999e+01 8.767263e-01 (2 -> 8) < Excitation energies: 27 4.827473e-01 1.313633e+01 8.723530e-01 (3 -> 10) < Excitation energies: 28 4.852658e-01 1.320486e+01 8.755564e-01 (2 -> 9) < Excitation energies: 29 4.895421e-01 1.332122e+01 8.844825e-01 (2 -> 10) < Excitation energies: 30 4.944626e-01 1.345512e+01 -8.751312e-01 (3 -> 11) < Excitation energies: 31 4.970338e-01 1.352509e+01 7.248230e-01 (3 -> 12) < Excitation energies: 32 4.978551e-01 1.354744e+01 8.231318e-01 (2 -> 11) < Excitation energies: 33 5.073180e-01 1.380494e+01 -7.408111e-01 (2 -> 12) < Excitation energies: 34 5.152458e-01 1.402066e+01 7.104975e-01 (3 -> 13) < Excitation energies: 35 5.155313e-01 1.402843e+01 -7.855257e-01 (2 -> 13) < Excitation energies: 36 7.254056e-01 1.973945e+01 9.894173e-01 (1 -> 7) < Excitation energies: 37 7.454625e-01 2.028523e+01 9.789470e-01 (1 -> 8) < Excitation energies: 38 7.498497e-01 2.040461e+01 9.842714e-01 (1 -> 9) < Excitation energies: 39 7.531103e-01 2.049334e+01 9.708645e-01 (1 -> 10) < Excitation energies: 40 7.742337e-01 2.106814e+01 9.736832e-01 (1 -> 11) < Excitation energies: 41 7.770400e-01 2.114450e+01 9.848229e-01 (1 -> 12) < Excitation energies: 42 7.811235e-01 2.125562e+01 9.831512e-01 (1 -> 13) < Excitation energies: 43 1.131953e+00 3.080225e+01 9.019050e-01 (0 -> 7) < Excitation energies: 44 1.188856e+00 3.235067e+01 9.883694e-01 (0 -> 8) < Excitation energies: 45 1.193239e+00 3.246995e+01 9.914916e-01 (0 -> 9) < Excitation energies: 46 1.196986e+00 3.257190e+01 9.813250e-01 (0 -> 10) < Excitation energies: 47 1.206733e+00 3.283714e+01 9.125373e-01 (0 -> 11) < Excitation energies: 48 1.218160e+00 3.314809e+01 9.936656e-01 (0 -> 12) < Excitation energies: 49 1.223485e+00 3.329300e+01 9.936152e-01 (0 -> 13) > Excitation energies: 1 -5.248991e-02 -1.428335e+00 1.336071e-03 (6 -> 7) > Excitation energies: 2 -3.473704e-02 -9.452505e-01 2.885118e-02 (6 -> 7) > Excitation energies: 3 -1.892448e-02 -5.149654e-01 2.741424e-02 (6 -> 8) > Excitation energies: 4 2.728481e-02 7.424635e-01 9.774370e-01 (6 -> 7) > Excitation energies: 5 5.885606e-02 1.601568e+00 9.299824e-01 (6 -> 8) > Excitation energies: 6 5.996373e-02 1.631709e+00 9.302553e-01 (6 -> 9) > Excitation energies: 7 9.494231e-02 2.583532e+00 1.972839e-02 (6 -> 7) > Excitation energies: 8 9.766076e-02 2.657506e+00 7.639055e-02 (6 -> 7) > Excitation energies: 9 1.591455e-01 4.330605e+00 8.533950e-02 (6 -> 11) > Excitation energies: 10 2.087677e-01 5.680905e+00 4.637329e-02 (6 -> 8) > Excitation energies: 11 2.103196e-01 5.723133e+00 4.830732e-02 (6 -> 9) > Excitation energies: 12 2.126192e-01 5.785709e+00 1.793362e-01 (6 -> 10) > Excitation energies: 13 2.671299e-01 7.269032e+00 9.301927e-01 (5 -> 11) > Excitation energies: 14 2.803476e-01 7.628708e+00 7.751031e-02 (5 -> 11) > Excitation energies: 15 2.833654e-01 7.710828e+00 1.582211e-01 (5 -> 11) > Excitation energies: 16 3.159170e-01 8.596607e+00 7.437450e-02 (5 -> 12) > Excitation energies: 17 3.177919e-01 8.647627e+00 9.796833e-02 (5 -> 12) > Excitation energies: 18 3.178518e-01 8.649258e+00 3.050795e-02 (5 -> 12) > Excitation energies: 19 3.197285e-01 8.700324e+00 1.093276e-01 (5 -> 12) > Excitation energies: 20 3.217470e-01 8.755252e+00 6.370417e-01 (5 -> 13) > Excitation energies: 21 3.223506e-01 8.771676e+00 8.624014e-01 (5 -> 12) > Excitation energies: 22 3.480887e-01 9.472053e+00 4.854054e-01 (6 -> 11) > Excitation energies: 23 3.686753e-01 1.003225e+01 8.100569e-01 (6 -> 12) > Excitation energies: 24 3.692456e-01 1.004777e+01 4.370416e-01 (6 -> 12) > Excitation energies: 25 3.869782e-01 1.053030e+01 8.894984e-01 (6 -> 13) > Excitation energies: 26 4.213430e-01 1.146542e+01 6.034186e-01 (6 -> 11) > Excitation energies: 27 5.119698e-01 1.393152e+01 2.776733e-01 (4 -> 11) > Excitation energies: 28 5.551706e-01 1.510708e+01 1.434633e-01 (4 -> 10) > Excitation energies: 29 5.779666e-01 1.572740e+01 9.248022e-01 (4 -> 11) > Excitation energies: 30 5.856265e-01 1.593584e+01 8.803702e-02 (4 -> 11) > Excitation energies: 31 5.865269e-01 1.596034e+01 8.420800e-02 (4 -> 11) > Excitation energies: 32 6.190257e-01 1.684468e+01 9.268086e-01 (4 -> 12) > Excitation energies: 33 6.357439e-01 1.729961e+01 9.297049e-01 (4 -> 13) > Excitation energies: 34 7.133370e-01 1.941104e+01 7.513181e-01 (3 -> 11) > Excitation energies: 35 7.186878e-01 1.955665e+01 7.501753e-01 (2 -> 11) > Excitation energies: 36 7.836080e-01 2.132323e+01 8.048205e-01 (3 -> 12) > Excitation energies: 37 7.871938e-01 2.142081e+01 8.037911e-01 (2 -> 12) > Excitation energies: 38 8.006449e-01 2.178683e+01 7.450684e-01 (3 -> 13) > Excitation energies: 39 8.062894e-01 2.194043e+01 7.437469e-01 (2 -> 13) > Excitation energies: 40 9.002176e-01 2.449636e+01 9.454886e-01 (1 -> 11) > Excitation energies: 41 9.343482e-01 2.542511e+01 9.474750e-01 (1 -> 12) > Excitation energies: 42 9.519354e-01 2.590369e+01 9.351550e-01 (1 -> 13) > Excitation energies: 43 1.009389e+00 2.746708e+01 9.745559e-01 (0 -> 7) > Excitation energies: 44 1.053317e+00 2.866243e+01 9.927655e-01 (0 -> 8) > Excitation energies: 45 1.055005e+00 2.870839e+01 9.949754e-01 (0 -> 9) > Excitation energies: 46 1.078577e+00 2.934981e+01 9.838036e-01 (0 -> 10) > Excitation energies: 47 1.425689e+00 3.879529e+01 9.858901e-01 (0 -> 11) > Excitation energies: 48 1.483453e+00 4.036713e+01 9.792052e-01 (0 -> 12) > Excitation energies: 49 1.501613e+00 4.086130e+01 9.780881e-01 (0 -> 13) < Total dipole moment: 0 -1.966020e-02 -3.375670e-02 -1.470642e-02 4.174107e-02 -4.997125e-02 -8.580099e-02 -3.738000e-02 1.060952e-01 < Total dipole moment: 1 -1.964944e-02 -2.163966e-02 3.906828e-03 2.948963e-02 -4.994390e-02 -5.500253e-02 9.930168e-03 7.495519e-02 < Total dipole moment: 2 -7.462658e-03 -3.608447e-02 -1.061815e-02 3.834743e-02 -1.896819e-02 -9.171760e-02 -2.698865e-02 9.746947e-02 < Total dipole moment: 3 -6.840871e-02 -3.949874e-02 -2.067121e-02 8.165293e-02 -1.738776e-01 -1.003958e-01 -5.254098e-02 2.075411e-01 < Total dipole moment: 4 4.241456e-02 -6.024512e-02 -3.958871e-02 8.364052e-02 1.078071e-01 -1.531279e-01 -1.006245e-01 2.125930e-01 < Total dipole moment: 5 -2.887765e-03 -5.850675e-02 -4.285083e-02 7.257805e-02 -7.339969e-03 -1.487094e-01 -1.089160e-01 1.844750e-01 < Total dipole moment: 6 4.711983e-03 -2.535290e-02 -1.312276e-02 2.893405e-02 1.197667e-02 -6.444065e-02 -3.335474e-02 7.354303e-02 < Total dipole moment: 7 -6.505763e-02 -5.246144e-02 -2.666945e-02 8.772660e-02 -1.653600e-01 -1.333437e-01 -6.778699e-02 2.229788e-01 < Total dipole moment: 8 2.797304e-02 -9.109355e-03 -4.576268e-03 2.977270e-02 7.110039e-02 -2.315368e-02 -1.163172e-02 7.567467e-02 < Total dipole moment: 9 -1.554293e-02 -3.282424e-02 6.253942e-03 3.685275e-02 -3.950619e-02 -8.343090e-02 1.589594e-02 9.367035e-02 < Total dipole moment: 10 -3.109083e-02 -3.289023e-02 -1.596505e-02 4.799261e-02 -7.902503e-02 -8.359865e-02 -4.057913e-02 1.219851e-01 < Total dipole moment: 11 -1.979162e-02 -1.389135e-02 2.835094e-03 2.434574e-02 -5.030528e-02 -3.530829e-02 7.206091e-03 6.188072e-02 < Total dipole moment: 12 -1.771785e-02 -2.063870e-02 7.409639e-03 2.819186e-02 -4.503429e-02 -5.245835e-02 1.883343e-02 7.165657e-02 < Total dipole moment: 13 2.140860e-02 -1.054080e-02 1.852157e-03 2.393464e-02 5.441523e-02 -2.679205e-02 4.707715e-03 6.083580e-02 < Total dipole moment: 14 2.364621e-02 -1.966293e-02 -8.899326e-03 3.201518e-02 6.010268e-02 -4.997819e-02 -2.261983e-02 8.137450e-02 < Total dipole moment: 15 2.885033e-02 -1.750448e-02 -4.352191e-03 3.402484e-02 7.333023e-02 -4.449196e-02 -1.106217e-02 8.648253e-02 < Total dipole moment: 16 1.350222e-03 -7.604442e-02 -5.743914e-02 9.530913e-02 3.431924e-03 -1.932857e-01 -1.459958e-01 2.422517e-01 < Total dipole moment: 17 -9.302536e-02 -5.489998e-02 1.631315e-02 1.092421e-01 -2.364469e-01 -1.395419e-01 4.146389e-02 2.776659e-01 < Total dipole moment: 18 6.383669e-03 -8.406630e-03 -3.005314e-02 3.185301e-02 1.622567e-02 -2.136753e-02 -7.638748e-02 8.096228e-02 < Total dipole moment: 19 3.453601e-02 -2.587153e-02 -8.554471e-03 4.399149e-02 8.778179e-02 -6.575888e-02 -2.174330e-02 1.118152e-01 < Total dipole moment: 20 -3.440002e-02 -3.004824e-02 -1.713832e-02 4.878504e-02 -8.743614e-02 -7.637503e-02 -4.356127e-02 1.239992e-01 < Total dipole moment: 21 -2.884438e-02 -4.030845e-02 -1.704255e-02 5.241391e-02 -7.331511e-02 -1.024539e-01 -4.331784e-02 1.332229e-01 < Total dipole moment: 22 -9.901253e-02 -5.771496e-02 -1.465834e-02 1.155395e-01 -2.516648e-01 -1.466968e-01 -3.725778e-02 2.936721e-01 < Total dipole moment: 23 -5.253764e-02 -2.942128e-02 -2.793829e-02 6.638045e-02 -1.335374e-01 -7.478145e-02 -7.101208e-02 1.687223e-01 < Total dipole moment: 24 -3.382147e-02 -8.247858e-02 -4.704861e-02 1.007977e-01 -8.596563e-02 -2.096397e-01 -1.195857e-01 2.562023e-01 < Total dipole moment: 25 -1.038363e-01 -5.080361e-02 2.070339e-02 1.174377e-01 -2.639256e-01 -1.291299e-01 5.262277e-02 2.984970e-01 < Total dipole moment: 26 -1.908045e-03 -5.888262e-02 -5.767639e-02 8.244616e-02 -4.849768e-03 -1.496647e-01 -1.465988e-01 2.095573e-01 < Total dipole moment: 27 -3.656435e-02 -1.681848e-02 -1.544499e-02 4.310870e-02 -9.293732e-02 -4.274831e-02 -3.925725e-02 1.095714e-01 < Total dipole moment: 28 -7.678532e-02 -3.162944e-02 9.273089e-03 8.356074e-02 -1.951688e-01 -8.039404e-02 2.356985e-02 2.123903e-01 < Total dipole moment: 29 -5.277660e-03 6.606571e-03 -2.612222e-02 2.745670e-02 -1.341448e-02 1.679223e-02 -6.639606e-02 6.978800e-02 < Total dipole moment: 30 -7.140569e-02 -5.255836e-02 -9.058301e-03 8.912467e-02 -1.814952e-01 -1.335901e-01 -2.302391e-02 2.265324e-01 < Total dipole moment: 31 -1.563851e-02 -2.690677e-02 -7.043684e-03 3.190848e-02 -3.974913e-02 -6.839021e-02 -1.790326e-02 8.110327e-02 < Total dipole moment: 32 -2.337427e-02 -2.744284e-02 -2.183069e-02 4.214315e-02 -5.941148e-02 -6.975275e-02 -5.548810e-02 1.071172e-01 < Total dipole moment: 33 -8.720850e-03 -1.579772e-02 -7.507950e-03 1.954458e-02 -2.216619e-02 -4.015381e-02 -1.908331e-02 4.967737e-02 < Total dipole moment: 34 -2.967683e-02 -2.219830e-02 -8.566884e-03 3.803775e-02 -7.543099e-02 -5.642245e-02 -2.177485e-02 9.668233e-02 < Total dipole moment: 35 -2.124371e-02 -1.306025e-02 -1.389533e-02 2.854725e-02 -5.399613e-02 -3.319584e-02 -3.531841e-02 7.255988e-02 < Total dipole moment: 36 -3.994313e-02 -5.033232e-02 -2.314765e-02 6.829795e-02 -1.015253e-01 -1.279320e-01 -5.883546e-02 1.735961e-01 < Total dipole moment: 37 3.100241e-02 -8.322177e-02 -6.259910e-02 1.086539e-01 7.880027e-02 -2.115287e-01 -1.591111e-01 2.761706e-01 < Total dipole moment: 38 -6.989257e-02 -5.171105e-02 2.319516e-02 8.998344e-02 -1.776492e-01 -1.314364e-01 5.895623e-02 2.287151e-01 < Total dipole moment: 39 4.003464e-02 -1.432479e-03 -2.606968e-02 4.779595e-02 1.017579e-01 -3.640999e-03 -6.626254e-02 1.214852e-01 < Total dipole moment: 40 3.942823e-03 -4.056181e-02 -1.360260e-02 4.296320e-02 1.002166e-02 -1.030978e-01 -3.457436e-02 1.092016e-01 < Total dipole moment: 41 6.912005e-02 -2.022023e-02 -3.060499e-03 7.208194e-02 1.756857e-01 -5.139472e-02 -7.779014e-03 1.832141e-01 < Total dipole moment: 42 -4.520003e-03 -2.317184e-02 -1.092435e-02 2.601357e-02 -1.148870e-02 -5.889695e-02 -2.776692e-02 6.611991e-02 < Total dipole moment: 43 -8.604652e-02 -7.431432e-02 -3.352721e-02 1.185356e-01 -2.187085e-01 -1.888882e-01 -8.521768e-02 3.012876e-01 < Total dipole moment: 44 -2.023383e-02 -1.101656e-01 -7.574035e-02 1.352127e-01 -5.142927e-02 -2.800132e-01 -1.925128e-01 3.436765e-01 < Total dipole moment: 45 -1.243707e-01 -7.828676e-02 1.162018e-02 1.474175e-01 -3.161189e-01 -1.989851e-01 2.953555e-02 3.746980e-01 < Total dipole moment: 46 -1.217313e-02 -2.705859e-02 -3.887167e-02 4.890152e-02 -3.094102e-02 -6.877608e-02 -9.880195e-02 1.242953e-01 < Total dipole moment: 47 -5.600944e-02 -6.905492e-02 -2.697082e-02 9.291429e-02 -1.423618e-01 -1.755201e-01 -6.855301e-02 2.361646e-01 < Total dipole moment: 48 1.819695e-02 -4.593533e-02 -1.533264e-02 5.173271e-02 4.625205e-02 -1.167560e-01 -3.897168e-02 1.314915e-01 < Total dipole moment: 49 -5.767088e-02 -4.937116e-02 -2.274228e-02 7.925057e-02 -1.465848e-01 -1.254890e-01 -5.780512e-02 2.014349e-01 > Total dipole moment: 0 6.742153e+00 -1.677261e-01 -1.797682e-02 6.744263e+00 1.713685e+01 -4.263173e-01 -4.569252e-02 1.714221e+01 > Total dipole moment: 1 6.742155e+00 -1.677261e-01 -1.797681e-02 6.744265e+00 1.713685e+01 -4.263173e-01 -4.569250e-02 1.714221e+01 > Total dipole moment: 2 6.743089e+00 -1.677374e-01 -1.797310e-02 6.745199e+00 1.713923e+01 -4.263460e-01 -4.568307e-02 1.714459e+01 > Total dipole moment: 3 6.743121e+00 -1.677515e-01 -1.798200e-02 6.745231e+00 1.713931e+01 -4.263820e-01 -4.570570e-02 1.714467e+01 > Total dipole moment: 4 7.813464e+00 -1.806365e-01 -1.369133e-02 7.815563e+00 1.985985e+01 -4.591323e-01 -3.479991e-02 1.986518e+01 > Total dipole moment: 5 7.878087e+00 -1.997394e-01 -2.467297e-02 7.880658e+00 2.002410e+01 -5.076870e-01 -6.271244e-02 2.003064e+01 > Total dipole moment: 6 7.872736e+00 -2.005054e-01 -2.069561e-02 7.875316e+00 2.001050e+01 -5.096339e-01 -5.260300e-02 2.001706e+01 > Total dipole moment: 7 6.742619e+00 -1.677529e-01 -1.797716e-02 6.744729e+00 1.713803e+01 -4.263854e-01 -4.569339e-02 1.714340e+01 > Total dipole moment: 8 6.748704e+00 -1.681284e-01 -1.797314e-02 6.750822e+00 1.715350e+01 -4.273397e-01 -4.568318e-02 1.715888e+01 > Total dipole moment: 9 6.738326e+00 -1.705852e-01 -1.818040e-02 6.740509e+00 1.712712e+01 -4.335843e-01 -4.620998e-02 1.713267e+01 > Total dipole moment: 10 6.744820e+00 -1.678209e-01 -1.799841e-02 6.746931e+00 1.714362e+01 -4.265584e-01 -4.574741e-02 1.714899e+01 > Total dipole moment: 11 6.745172e+00 -1.678252e-01 -1.798228e-02 6.747283e+00 1.714452e+01 -4.265693e-01 -4.570641e-02 1.714989e+01 > Total dipole moment: 12 6.709270e+00 -1.754275e-01 -1.950697e-02 6.711591e+00 1.705327e+01 -4.458924e-01 -4.958178e-02 1.705917e+01 > Total dipole moment: 13 6.629273e+00 -5.284650e-01 -3.910161e-02 6.650418e+00 1.684993e+01 -1.343224e+00 -9.938640e-02 1.690368e+01 > Total dipole moment: 14 6.741445e+00 -1.700769e-01 -1.812287e-02 6.743614e+00 1.713505e+01 -4.322924e-01 -4.606374e-02 1.714056e+01 > Total dipole moment: 15 6.740696e+00 -1.759250e-01 -1.855731e-02 6.743017e+00 1.713314e+01 -4.471570e-01 -4.716797e-02 1.713904e+01 > Total dipole moment: 16 6.744815e+00 -1.704291e-01 -1.796338e-02 6.746992e+00 1.714361e+01 -4.331875e-01 -4.565837e-02 1.714915e+01 > Total dipole moment: 17 6.745628e+00 -1.721399e-01 -1.795293e-02 6.747848e+00 1.714568e+01 -4.375361e-01 -4.563180e-02 1.715132e+01 > Total dipole moment: 18 6.743589e+00 -1.679385e-01 -1.797752e-02 6.745704e+00 1.714050e+01 -4.268572e-01 -4.569430e-02 1.714587e+01 > Total dipole moment: 19 6.746096e+00 -1.737718e-01 -1.794226e-02 6.748357e+00 1.714687e+01 -4.416839e-01 -4.560470e-02 1.715262e+01 > Total dipole moment: 20 6.584145e+00 5.371538e-02 -2.333991e-02 6.584405e+00 1.673523e+01 1.365309e-01 -5.932415e-02 1.673589e+01 > Total dipole moment: 21 6.860732e+00 -5.434735e-01 -1.686349e-02 6.882244e+00 1.743824e+01 -1.381372e+00 -4.286272e-02 1.749292e+01 > Total dipole moment: 22 6.601775e+00 -1.480011e-01 -2.375511e-02 6.603476e+00 1.678004e+01 -3.761814e-01 -6.037947e-02 1.678437e+01 > Total dipole moment: 23 6.575903e+00 -5.757745e-01 -1.848421e-02 6.601088e+00 1.671428e+01 -1.463473e+00 -4.698217e-02 1.677829e+01 > Total dipole moment: 24 6.689479e+00 -2.826291e-01 -1.836683e-02 6.695472e+00 1.700296e+01 -7.183717e-01 -4.668385e-02 1.701820e+01 > Total dipole moment: 25 6.437264e+00 7.554748e-01 -1.192883e-02 6.481455e+00 1.636190e+01 1.920226e+00 -3.032006e-02 1.647422e+01 > Total dipole moment: 26 6.309520e+00 -1.783126e-01 -3.291650e-02 6.312125e+00 1.603720e+01 -4.532255e-01 -8.366542e-02 1.604383e+01 > Total dipole moment: 27 6.646165e+00 -2.032169e-01 -2.044588e-02 6.649303e+00 1.689287e+01 -5.165260e-01 -5.196826e-02 1.690085e+01 > Total dipole moment: 28 6.689422e+00 -1.896699e-01 -1.896758e-02 6.692138e+00 1.700282e+01 -4.820929e-01 -4.821078e-02 1.700972e+01 > Total dipole moment: 29 5.714907e+00 -5.251479e-01 -4.087475e-02 5.739130e+00 1.452585e+01 -1.334793e+00 -1.038933e-01 1.458742e+01 > Total dipole moment: 30 6.732994e+00 -1.711420e-01 -1.819882e-02 6.735194e+00 1.711357e+01 -4.349997e-01 -4.625679e-02 1.711916e+01 > Total dipole moment: 31 6.733943e+00 -1.707586e-01 -1.817957e-02 6.736133e+00 1.711598e+01 -4.340252e-01 -4.620788e-02 1.712154e+01 > Total dipole moment: 32 6.046112e+00 -6.533774e-01 -1.682740e-02 6.081336e+00 1.536769e+01 -1.660720e+00 -4.277099e-02 1.545722e+01 > Total dipole moment: 33 5.911574e+00 7.344017e-01 -1.069603e-02 5.957027e+00 1.502573e+01 1.866663e+00 -2.718659e-02 1.514125e+01 > Total dipole moment: 34 5.365225e+00 -5.825148e-01 -4.292504e-02 5.396925e+00 1.363704e+01 -1.480605e+00 -1.091046e-01 1.371762e+01 > Total dipole moment: 35 5.372350e+00 -5.826965e-01 -4.250289e-02 5.404025e+00 1.365516e+01 -1.481067e+00 -1.080316e-01 1.373567e+01 > Total dipole moment: 36 5.768092e+00 -6.730906e-01 -1.530050e-02 5.807251e+00 1.466103e+01 -1.710826e+00 -3.888999e-02 1.476056e+01 > Total dipole moment: 37 5.775275e+00 -6.751293e-01 -1.422073e-02 5.814620e+00 1.467929e+01 -1.716008e+00 -3.614549e-02 1.477929e+01 > Total dipole moment: 38 5.635974e+00 8.091142e-01 -8.237463e-03 5.693763e+00 1.432522e+01 2.056564e+00 -2.093755e-02 1.447210e+01 > Total dipole moment: 39 5.644435e+00 8.094482e-01 -7.840195e-03 5.702185e+00 1.434673e+01 2.057413e+00 -1.992779e-02 1.449351e+01 > Total dipole moment: 40 6.082879e+00 -5.525536e-01 -4.073662e-02 6.108059e+00 1.546114e+01 -1.404452e+00 -1.035422e-01 1.552514e+01 > Total dipole moment: 41 6.409648e+00 -6.667797e-01 -1.527510e-02 6.444254e+00 1.629170e+01 -1.694785e+00 -3.882545e-02 1.637966e+01 > Total dipole moment: 42 6.288522e+00 7.290598e-01 -9.349490e-03 6.330649e+00 1.598383e+01 1.853086e+00 -2.376404e-02 1.609091e+01 > Total dipole moment: 43 7.393302e+00 -1.738381e-01 -1.088172e-02 7.395353e+00 1.879190e+01 -4.418524e-01 -2.765859e-02 1.879712e+01 > Total dipole moment: 44 7.459835e+00 -1.853057e-01 -2.163559e-02 7.462167e+00 1.896101e+01 -4.710003e-01 -5.499218e-02 1.896694e+01 > Total dipole moment: 45 7.459918e+00 -1.863631e-01 -1.630988e-02 7.462264e+00 1.896123e+01 -4.736879e-01 -4.145559e-02 1.896719e+01 > Total dipole moment: 46 5.345616e+00 -3.320170e-01 -6.119572e-02 5.356266e+00 1.358720e+01 -8.439031e-01 -1.555440e-01 1.361427e+01 > Total dipole moment: 47 5.714886e+00 -5.910243e-01 -4.304765e-02 5.745527e+00 1.452579e+01 -1.502234e+00 -1.094162e-01 1.460368e+01 > Total dipole moment: 48 6.118024e+00 -6.852613e-01 -1.512925e-02 6.156300e+00 1.555047e+01 -1.741761e+00 -3.845473e-02 1.564776e+01 > Total dipole moment: 49 5.988703e+00 7.985292e-01 -8.451604e-03 6.041712e+00 1.522177e+01 2.029659e+00 -2.148184e-02 1.535650e+01 < Electronic dipole moment: 0 8.026715e-03 -2.242112e-02 -5.620179e-04 2.382122e-02 2.040188e-02 -5.698881e-02 -1.428507e-03 6.054751e-02 < Electronic dipole moment: 1 8.037475e-03 -1.030407e-02 1.805123e-02 2.228501e-02 2.042923e-02 -2.619035e-02 4.588166e-02 5.664286e-02 < Electronic dipole moment: 2 2.022425e-02 -2.474889e-02 3.526249e-03 3.215529e-02 5.140494e-02 -6.290541e-02 8.962834e-03 8.173060e-02 < Electronic dipole moment: 3 -4.072180e-02 -2.816316e-02 -6.526805e-03 4.994024e-02 -1.035045e-01 -7.158363e-02 -1.658949e-02 1.269355e-01 < Electronic dipole moment: 4 7.010148e-02 -4.890954e-02 -2.544431e-02 8.918393e-02 1.781802e-01 -1.243157e-01 -6.467299e-02 2.266830e-01 < Electronic dipole moment: 5 2.479915e-02 -4.717117e-02 -2.870643e-02 6.053244e-02 6.303316e-02 -1.198972e-01 -7.296448e-02 1.538581e-01 < Electronic dipole moment: 6 3.239890e-02 -1.401732e-02 1.021641e-03 3.531596e-02 8.234980e-02 -3.562847e-02 2.596754e-03 8.976425e-02 < Electronic dipole moment: 7 -3.737072e-02 -4.112586e-02 -1.252505e-02 5.696300e-02 -9.498690e-02 -1.045315e-01 -3.183550e-02 1.447855e-01 < Electronic dipole moment: 8 5.565995e-02 2.226229e-03 9.568133e-03 5.652022e-02 1.414735e-01 5.658511e-03 2.431977e-02 1.436601e-01 < Electronic dipole moment: 9 1.214399e-02 -2.148865e-02 2.039834e-02 3.202079e-02 3.086694e-02 -5.461872e-02 5.184743e-02 8.138874e-02 < Electronic dipole moment: 10 -3.403922e-03 -2.155465e-02 -1.820652e-03 2.189759e-02 -8.651908e-03 -5.478646e-02 -4.627638e-03 5.565813e-02 < Electronic dipole moment: 11 7.895298e-03 -2.555762e-03 1.697949e-02 1.889897e-02 2.006785e-02 -6.496100e-03 4.315758e-02 4.803639e-02 < Electronic dipole moment: 12 9.969064e-03 -9.303115e-03 2.155404e-02 2.550503e-02 2.533884e-02 -2.364616e-02 5.478492e-02 6.482735e-02 < Electronic dipole moment: 13 4.909551e-02 7.947843e-04 1.599656e-02 5.164195e-02 1.247884e-01 2.020141e-03 4.065920e-02 1.312608e-01 < Electronic dipole moment: 14 5.133312e-02 -8.327344e-03 5.245075e-03 5.226801e-02 1.304758e-01 -2.116600e-02 1.333165e-02 1.328521e-01 < Electronic dipole moment: 15 5.653724e-02 -6.168895e-03 9.792210e-03 5.770964e-02 1.437034e-01 -1.567977e-02 2.488932e-02 1.466833e-01 < Electronic dipole moment: 16 2.903714e-02 -6.470883e-02 -4.329474e-02 8.309526e-02 7.380505e-02 -1.644735e-01 -1.100443e-01 2.112071e-01 < Electronic dipole moment: 17 -6.533845e-02 -4.356440e-02 3.045755e-02 8.422964e-02 -1.660738e-01 -1.107297e-01 7.741538e-02 2.140904e-01 < Electronic dipole moment: 18 3.407058e-02 2.928954e-03 -1.590874e-02 3.771566e-02 8.659880e-02 7.444660e-03 -4.043600e-02 9.586368e-02 < Electronic dipole moment: 19 6.222292e-02 -1.453595e-02 5.589931e-03 6.414229e-02 1.581549e-01 -3.694670e-02 1.420819e-02 1.630335e-01 < Electronic dipole moment: 20 -6.713104e-03 -1.871266e-02 -2.993917e-03 2.010455e-02 -1.706301e-02 -4.756284e-02 -7.609781e-03 5.110068e-02 < Electronic dipole moment: 21 -1.157467e-03 -2.897287e-02 -2.898147e-03 2.914045e-02 -2.941987e-03 -7.364170e-02 -7.366356e-03 7.406766e-02 < Electronic dipole moment: 22 -7.132562e-02 -4.637938e-02 -5.139348e-04 8.508028e-02 -1.812917e-01 -1.178846e-01 -1.306292e-03 2.162526e-01 < Electronic dipole moment: 23 -2.485073e-02 -1.808570e-02 -1.379389e-02 3.368861e-02 -6.316426e-02 -4.596926e-02 -3.506059e-02 8.562793e-02 < Electronic dipole moment: 24 -6.134560e-03 -7.114299e-02 -3.290421e-02 7.862344e-02 -1.559250e-02 -1.808275e-01 -8.363418e-02 1.998409e-01 < Electronic dipole moment: 25 -7.614940e-02 -3.946802e-02 3.484779e-02 9.257875e-02 -1.935525e-01 -1.003177e-01 8.857426e-02 2.353118e-01 < Electronic dipole moment: 26 2.577887e-02 -4.754703e-02 -4.353198e-02 6.942841e-02 6.552336e-02 -1.208525e-01 -1.106473e-01 1.764695e-01 < Electronic dipole moment: 27 -8.877433e-03 -5.482892e-03 -1.300586e-03 1.051487e-02 -2.256419e-02 -1.393612e-02 -3.305760e-03 2.672613e-02 < Electronic dipole moment: 28 -4.909840e-02 -2.029386e-02 2.341749e-02 5.805922e-02 -1.247957e-01 -5.158186e-02 5.952134e-02 1.475718e-01 < Electronic dipole moment: 29 2.240925e-02 1.794216e-02 -1.197781e-02 3.110568e-02 5.695865e-02 4.560442e-02 -3.044457e-02 7.906278e-02 < Electronic dipole moment: 30 -4.371877e-02 -4.122278e-02 5.086100e-03 6.030354e-02 -1.111221e-01 -1.047779e-01 1.292758e-02 1.532763e-01 < Electronic dipole moment: 31 1.204841e-02 -1.557119e-02 7.100717e-03 2.092955e-02 3.062400e-02 -3.957802e-02 1.804823e-02 5.319763e-02 < Electronic dipole moment: 32 4.312642e-03 -1.610726e-02 -7.686292e-03 1.836087e-02 1.096165e-02 -4.094057e-02 -1.953661e-02 4.666869e-02 < Electronic dipole moment: 33 1.896606e-02 -4.462138e-03 6.636451e-03 2.058312e-02 4.820693e-02 -1.134162e-02 1.686818e-02 5.231708e-02 < Electronic dipole moment: 34 -1.989918e-03 -1.086271e-02 5.577517e-03 1.237202e-02 -5.057868e-03 -2.761026e-02 1.417664e-02 3.144655e-02 < Electronic dipole moment: 35 6.443205e-03 -1.724662e-03 2.490705e-04 6.674683e-03 1.637700e-02 -4.383655e-03 6.330743e-04 1.696536e-02 < Electronic dipole moment: 36 -1.225622e-02 -3.899673e-02 -9.003246e-03 4.185712e-02 -3.115222e-02 -9.911983e-02 -2.288397e-02 1.063902e-01 < Electronic dipole moment: 37 5.868932e-02 -7.188619e-02 -4.845470e-02 1.046896e-01 1.491734e-01 -1.827165e-01 -1.231596e-01 2.660945e-01 < Electronic dipole moment: 38 -4.220565e-02 -4.037547e-02 3.733956e-02 6.932343e-02 -1.072761e-01 -1.026242e-01 9.490772e-02 1.762026e-01 < Electronic dipole moment: 39 6.772155e-02 9.903105e-03 -1.192528e-02 6.947296e-02 1.721310e-01 2.517119e-02 -3.031105e-02 1.765827e-01 < Electronic dipole moment: 40 3.162974e-02 -2.922622e-02 5.418035e-04 4.306862e-02 8.039479e-02 -7.428566e-02 1.377127e-03 1.094695e-01 < Electronic dipole moment: 41 9.680697e-02 -8.884649e-03 1.108390e-02 9.784364e-02 2.460588e-01 -2.258253e-02 2.817247e-02 2.486938e-01 < Electronic dipole moment: 42 2.316691e-02 -1.183625e-02 3.220055e-03 2.621395e-02 5.888442e-02 -3.008476e-02 8.184566e-03 6.662924e-02 < Electronic dipole moment: 43 -5.835961e-02 -6.297873e-02 -1.938281e-02 8.802191e-02 -1.483354e-01 -1.600760e-01 -4.926619e-02 2.237294e-01 < Electronic dipole moment: 44 7.453086e-03 -9.883005e-02 -6.159595e-02 1.166919e-01 1.894386e-02 -2.512010e-01 -1.565613e-01 2.966012e-01 < Electronic dipole moment: 45 -9.668381e-02 -6.695117e-02 2.576458e-02 1.203912e-01 -2.457458e-01 -1.701729e-01 6.548704e-02 3.060039e-01 < Electronic dipole moment: 46 1.551378e-02 -1.572300e-02 -2.472727e-02 3.315612e-02 3.943210e-02 -3.996390e-02 -6.285046e-02 8.427446e-02 < Electronic dipole moment: 47 -2.832253e-02 -5.771934e-02 -1.282642e-02 6.556070e-02 -7.198870e-02 -1.467080e-01 -3.260152e-02 1.666387e-01 < Electronic dipole moment: 48 4.588387e-02 -3.459974e-02 -1.188236e-03 5.747942e-02 1.166252e-01 -8.794379e-02 -3.020195e-03 1.460981e-01 < Electronic dipole moment: 49 -2.998396e-02 -3.803557e-02 -8.597879e-03 4.919011e-02 -7.621165e-02 -9.667680e-02 -2.185363e-02 1.250288e-01 > Electronic dipole moment: 0 6.769840e+00 -1.563905e-01 -3.832416e-03 6.771647e+00 1.720722e+01 -3.975051e-01 -9.741032e-03 1.721181e+01 > Electronic dipole moment: 1 6.769842e+00 -1.563905e-01 -3.832408e-03 6.771649e+00 1.720722e+01 -3.975051e-01 -9.741011e-03 1.721182e+01 > Electronic dipole moment: 2 6.770776e+00 -1.564018e-01 -3.828697e-03 6.772583e+00 1.720960e+01 -3.975338e-01 -9.731579e-03 1.721419e+01 > Electronic dipole moment: 3 6.770808e+00 -1.564159e-01 -3.837603e-03 6.772615e+00 1.720968e+01 -3.975698e-01 -9.754215e-03 1.721427e+01 > Electronic dipole moment: 4 7.841151e+00 -1.693009e-01 4.530662e-04 7.842978e+00 1.993022e+01 -4.303201e-01 1.151580e-03 1.993487e+01 > Electronic dipole moment: 5 7.905774e+00 -1.884038e-01 -1.052857e-02 7.908026e+00 2.009448e+01 -4.788748e-01 -2.676096e-02 2.010020e+01 > Electronic dipole moment: 6 7.900423e+00 -1.891698e-01 -6.551208e-03 7.902690e+00 2.008088e+01 -4.808217e-01 -1.665151e-02 2.008664e+01 > Electronic dipole moment: 7 6.770306e+00 -1.564173e-01 -3.832759e-03 6.772114e+00 1.720840e+01 -3.975732e-01 -9.741902e-03 1.721300e+01 > Electronic dipole moment: 8 6.776391e+00 -1.567928e-01 -3.828741e-03 6.778206e+00 1.722387e+01 -3.985276e-01 -9.731690e-03 1.722848e+01 > Electronic dipole moment: 9 6.766013e+00 -1.592496e-01 -4.036000e-03 6.767888e+00 1.719749e+01 -4.047721e-01 -1.025849e-02 1.720226e+01 > Electronic dipole moment: 10 6.772506e+00 -1.564854e-01 -3.854012e-03 6.774315e+00 1.721400e+01 -3.977462e-01 -9.795924e-03 1.721860e+01 > Electronic dipole moment: 11 6.772859e+00 -1.564896e-01 -3.837881e-03 6.774667e+00 1.721489e+01 -3.977571e-01 -9.754923e-03 1.721949e+01 > Electronic dipole moment: 12 6.736956e+00 -1.640919e-01 -5.362570e-03 6.738957e+00 1.712364e+01 -4.170802e-01 -1.363030e-02 1.712872e+01 > Electronic dipole moment: 13 6.656960e+00 -5.171294e-01 -2.495721e-02 6.677062e+00 1.692031e+01 -1.314412e+00 -6.343492e-02 1.697140e+01 > Electronic dipole moment: 14 6.769132e+00 -1.587413e-01 -3.978465e-03 6.770994e+00 1.720542e+01 -4.034803e-01 -1.011225e-02 1.721015e+01 > Electronic dipole moment: 15 6.768383e+00 -1.645895e-01 -4.412904e-03 6.770386e+00 1.720352e+01 -4.183448e-01 -1.121649e-02 1.720861e+01 > Electronic dipole moment: 16 6.772502e+00 -1.590935e-01 -3.818980e-03 6.774372e+00 1.721399e+01 -4.043754e-01 -9.706880e-03 1.721874e+01 > Electronic dipole moment: 17 6.773315e+00 -1.608043e-01 -3.808526e-03 6.775225e+00 1.721605e+01 -4.087240e-01 -9.680310e-03 1.722091e+01 > Electronic dipole moment: 18 6.771276e+00 -1.566029e-01 -3.833118e-03 6.773088e+00 1.721087e+01 -3.980450e-01 -9.742816e-03 1.721547e+01 > Electronic dipole moment: 19 6.773783e+00 -1.624362e-01 -3.797864e-03 6.775731e+00 1.721724e+01 -4.128718e-01 -9.653209e-03 1.722219e+01 > Electronic dipole moment: 20 6.611832e+00 6.505096e-02 -9.195510e-03 6.612158e+00 1.680560e+01 1.653431e-01 -2.337266e-02 1.680643e+01 > Electronic dipole moment: 21 6.888419e+00 -5.321379e-01 -2.719088e-03 6.908943e+00 1.750862e+01 -1.352560e+00 -6.911233e-03 1.756078e+01 > Electronic dipole moment: 22 6.629461e+00 -1.366655e-01 -9.610707e-03 6.630877e+00 1.685041e+01 -3.473692e-01 -2.442798e-02 1.685401e+01 > Electronic dipole moment: 23 6.603590e+00 -5.644389e-01 -4.339805e-03 6.627670e+00 1.678465e+01 -1.434661e+00 -1.103069e-02 1.684586e+01 > Electronic dipole moment: 24 6.717166e+00 -2.712935e-01 -4.222433e-03 6.722643e+00 1.707334e+01 -6.895595e-01 -1.073236e-02 1.708726e+01 > Electronic dipole moment: 25 6.464951e+00 7.668103e-01 2.215573e-03 6.510269e+00 1.643227e+01 1.949038e+00 5.631427e-03 1.654746e+01 > Electronic dipole moment: 26 6.337207e+00 -1.669770e-01 -1.877210e-02 6.339434e+00 1.610758e+01 -4.244133e-01 -4.771394e-02 1.611324e+01 > Electronic dipole moment: 27 6.673852e+00 -1.918813e-01 -6.301481e-03 6.676613e+00 1.696324e+01 -4.877138e-01 -1.601677e-02 1.697026e+01 > Electronic dipole moment: 28 6.717109e+00 -1.783343e-01 -4.823174e-03 6.719478e+00 1.707319e+01 -4.532808e-01 -1.225929e-02 1.707921e+01 > Electronic dipole moment: 29 5.742594e+00 -5.138123e-01 -2.673035e-02 5.765596e+00 1.459622e+01 -1.305981e+00 -6.794177e-02 1.465469e+01 > Electronic dipole moment: 30 6.760681e+00 -1.598064e-01 -4.054417e-03 6.762571e+00 1.718394e+01 -4.061875e-01 -1.030530e-02 1.718874e+01 > Electronic dipole moment: 31 6.761630e+00 -1.594230e-01 -4.035173e-03 6.763511e+00 1.718635e+01 -4.052130e-01 -1.025639e-02 1.719113e+01 > Electronic dipole moment: 32 6.073798e+00 -6.420418e-01 -2.682997e-03 6.107639e+00 1.543806e+01 -1.631908e+00 -6.819498e-03 1.552407e+01 > Electronic dipole moment: 33 5.939261e+00 7.457372e-01 3.448374e-03 5.985896e+00 1.509610e+01 1.895475e+00 8.764895e-03 1.521463e+01 > Electronic dipole moment: 34 5.392912e+00 -5.711792e-01 -2.878064e-02 5.423151e+00 1.370742e+01 -1.451793e+00 -7.315310e-02 1.378428e+01 > Electronic dipole moment: 35 5.400037e+00 -5.713609e-01 -2.835849e-02 5.430254e+00 1.372553e+01 -1.452255e+00 -7.208012e-02 1.380233e+01 > Electronic dipole moment: 36 5.795779e+00 -6.617550e-01 -1.156095e-03 5.833436e+00 1.473140e+01 -1.682014e+00 -2.938500e-03 1.482712e+01 > Electronic dipole moment: 37 5.802962e+00 -6.637938e-01 -7.632685e-05 5.840804e+00 1.474966e+01 -1.687196e+00 -1.940035e-04 1.484585e+01 > Electronic dipole moment: 38 5.663661e+00 8.204498e-01 5.906938e-03 5.722781e+00 1.439559e+01 2.085376e+00 1.501394e-02 1.454586e+01 > Electronic dipole moment: 39 5.672122e+00 8.207838e-01 6.304206e-03 5.731204e+00 1.441710e+01 2.086225e+00 1.602370e-02 1.456727e+01 > Electronic dipole moment: 40 6.110566e+00 -5.412181e-01 -2.659222e-02 6.134545e+00 1.553151e+01 -1.375639e+00 -6.759069e-02 1.559246e+01 > Electronic dipole moment: 41 6.437335e+00 -6.554441e-01 -1.130703e-03 6.470617e+00 1.636208e+01 -1.665973e+00 -2.873960e-03 1.644667e+01 > Electronic dipole moment: 42 6.316208e+00 7.403954e-01 4.794911e-03 6.359457e+00 1.605420e+01 1.881898e+00 1.218745e-02 1.616413e+01 > Electronic dipole moment: 43 7.420989e+00 -1.625025e-01 3.262678e-03 7.422768e+00 1.886228e+01 -4.130402e-01 8.292901e-03 1.886680e+01 > Electronic dipole moment: 44 7.487521e+00 -1.739701e-01 -7.491184e-03 7.489546e+00 1.903139e+01 -4.421881e-01 -1.904070e-02 1.903653e+01 > Electronic dipole moment: 45 7.487605e+00 -1.750276e-01 -2.165482e-03 7.489651e+00 1.903160e+01 -4.448758e-01 -5.504106e-03 1.903680e+01 > Electronic dipole moment: 46 5.373303e+00 -3.206814e-01 -4.705132e-02 5.383069e+00 1.365758e+01 -8.150909e-01 -1.195925e-01 1.368240e+01 > Electronic dipole moment: 47 5.742572e+00 -5.796887e-01 -2.890325e-02 5.771829e+00 1.459617e+01 -1.473422e+00 -7.346474e-02 1.467053e+01 > Electronic dipole moment: 48 6.145711e+00 -6.739258e-01 -9.848498e-04 6.182551e+00 1.562084e+01 -1.712949e+00 -2.503239e-03 1.571448e+01 > Electronic dipole moment: 49 6.016390e+00 8.098648e-01 5.692797e-03 6.070656e+00 1.529214e+01 2.058471e+00 1.446965e-02 1.543007e+01 < Transition dipole moment: 0 -> 1 -1.336807e-01 -2.101380e-01 -7.249835e-02 2.593926e-01 -3.397824e-01 -5.341176e-01 -1.842725e-01 6.593103e-01 < Transition dipole moment: 0 -> 2 -3.073844e-02 -4.927661e-02 -1.306558e+00 1.307848e+00 -7.812934e-02 -1.252487e-01 -3.320939e+00 3.324218e+00 < Transition dipole moment: 0 -> 3 1.624995e-01 1.296140e+00 -6.162611e-02 1.307739e+00 4.130325e-01 3.294459e+00 -1.566380e-01 3.323942e+00 < Transition dipole moment: 0 -> 4 -4.555622e-03 -4.980079e-02 -8.575463e-02 9.927099e-02 -1.157924e-02 -1.265810e-01 -2.179666e-01 2.523217e-01 < Transition dipole moment: 0 -> 5 -1.590894e-02 1.018796e-02 1.050956e-02 2.161804e-02 -4.043650e-02 2.589523e-02 2.671264e-02 5.494760e-02 < Transition dipole moment: 0 -> 6 1.812213e-02 5.293359e-03 7.166076e-03 2.019366e-02 4.606187e-02 1.345438e-02 1.821435e-02 5.132718e-02 < Transition dipole moment: 0 -> 7 1.637777e+00 -2.183227e-01 -4.614911e-02 1.652909e+00 4.162814e+00 -5.549211e-01 -1.172994e-01 4.201276e+00 < Transition dipole moment: 0 -> 8 1.833277e-02 -2.548245e-02 5.832708e-01 5.841149e-01 4.659726e-02 -6.476994e-02 1.482527e+00 1.484672e+00 < Transition dipole moment: 0 -> 9 2.930629e-02 1.108569e-01 6.340061e-01 6.442917e-01 7.448917e-02 2.817702e-01 1.611483e+00 1.637627e+00 < Transition dipole moment: 0 -> 10 -9.862987e-02 -7.836764e-01 5.967776e-02 7.921098e-01 -2.506922e-01 -1.991907e+00 1.516858e-01 2.013343e+00 < Transition dipole moment: 0 -> 11 2.080482e-02 3.472196e-01 -4.733268e-02 3.510480e-01 5.288060e-02 8.825444e-01 -1.203077e-01 8.922751e-01 < Transition dipole moment: 0 -> 12 9.134143e-03 4.693809e-02 3.982245e-01 4.010852e-01 2.321668e-02 1.193047e-01 1.012186e+00 1.019457e+00 < Transition dipole moment: 0 -> 13 7.463137e-04 7.852045e-03 -6.060628e-02 6.111737e-02 1.896941e-03 1.995791e-02 -1.540458e-01 1.553449e-01 < Transition dipole moment: 0 -> 14 -5.877794e-03 2.032137e-02 -8.192765e-03 2.268541e-02 -1.493987e-02 5.165178e-02 -2.082394e-02 5.766058e-02 < Transition dipole moment: 0 -> 15 -2.891794e-03 -1.996016e-04 9.729634e-03 1.015225e-02 -7.350210e-03 -5.073369e-04 2.473027e-02 2.580444e-02 < Transition dipole moment: 0 -> 16 7.803082e-03 -5.590237e-02 -9.827365e-02 1.133299e-01 1.983346e-02 -1.420897e-01 -2.497867e-01 2.880560e-01 < Transition dipole moment: 0 -> 17 1.566917e-02 -2.713575e-02 -6.098194e-01 6.106239e-01 3.982708e-02 -6.897222e-02 -1.550007e+00 1.552052e+00 < Transition dipole moment: 0 -> 18 3.689679e-02 -6.816040e-01 5.054005e-02 6.844704e-01 9.378230e-02 -1.732465e+00 1.284600e-01 1.739751e+00 < Transition dipole moment: 0 -> 19 -9.235972e-03 -4.024535e-02 -3.702047e-02 5.545725e-02 -2.347550e-02 -1.022935e-01 -9.409668e-02 1.409583e-01 < Transition dipole moment: 0 -> 20 -1.356847e-01 -1.753505e-02 -2.227847e-02 1.386151e-01 -3.448761e-01 -4.456967e-02 -5.662623e-02 3.523245e-01 < Transition dipole moment: 0 -> 21 3.680421e-01 9.571038e-02 1.496645e-02 3.805778e-01 9.354700e-01 2.432716e-01 3.804093e-02 9.673325e-01 < Transition dipole moment: 0 -> 22 -1.033063e-02 -6.828752e-03 -8.258479e-03 1.488476e-02 -2.625784e-02 -1.735696e-02 -2.099096e-02 3.783330e-02 < Transition dipole moment: 0 -> 23 -1.293021e-02 3.128558e-03 -2.502873e-03 1.353671e-02 -3.286532e-02 7.952003e-03 -6.361671e-03 3.440689e-02 < Transition dipole moment: 0 -> 24 -4.812391e-03 3.789403e-02 7.291661e-01 7.301659e-01 -1.223188e-02 9.631705e-02 1.853356e+00 1.855897e+00 < Transition dipole moment: 0 -> 25 -1.437811e-03 2.744060e-02 -7.451862e-02 7.942341e-02 -3.654551e-03 6.974706e-02 -1.894075e-01 2.018742e-01 < Transition dipole moment: 0 -> 26 -1.576857e-04 6.799598e-01 -9.085901e-03 6.800205e-01 -4.007973e-04 1.728286e+00 -2.309406e-02 1.728440e+00 < Transition dipole moment: 0 -> 27 -9.397685e-04 5.805648e-02 2.431266e-03 5.811497e-02 -2.388654e-03 1.475649e-01 6.179664e-03 1.477135e-01 < Transition dipole moment: 0 -> 28 -1.206316e-03 -2.447200e-02 3.033109e-02 3.899114e-02 -3.066151e-03 -6.220164e-02 7.709395e-02 9.910562e-02 < Transition dipole moment: 0 -> 29 3.590270e-03 -4.527610e-02 7.207376e-03 4.598654e-02 9.125558e-03 -1.150804e-01 1.831933e-02 1.168861e-01 < Transition dipole moment: 0 -> 30 1.444748e-03 -1.860036e-02 -3.000648e-02 3.533341e-02 3.672185e-03 -4.727742e-02 -7.626889e-02 8.980859e-02 < Transition dipole moment: 0 -> 31 5.081358e-02 -3.931744e-02 1.228996e-02 6.541348e-02 1.291553e-01 -9.993499e-02 3.123796e-02 1.662645e-01 < Transition dipole moment: 0 -> 32 2.581251e-02 -2.140422e-02 1.883855e-02 3.846189e-02 6.560886e-02 -5.440411e-02 4.788284e-02 9.776040e-02 < Transition dipole moment: 0 -> 33 -1.643420e-03 -3.442317e-02 8.594005e-02 9.259237e-02 -4.177157e-03 -8.749498e-02 2.184379e-01 2.353464e-01 < Transition dipole moment: 0 -> 34 4.454077e-03 1.482405e-01 -3.867810e-01 4.142398e-01 1.132114e-02 3.767899e-01 -9.830994e-01 1.052893e+00 < Transition dipole moment: 0 -> 35 -9.453780e-03 -4.005347e-01 -1.371335e-01 4.234654e-01 -2.402912e-02 -1.018058e+00 -3.485585e-01 1.076342e+00 < Transition dipole moment: 0 -> 36 -3.923688e-02 -8.619381e-04 -1.267328e-03 3.926680e-02 -9.973021e-02 -2.190828e-03 -3.221227e-03 9.980627e-02 < Transition dipole moment: 0 -> 37 1.133572e+00 -1.797117e-02 -3.855476e-04 1.133715e+00 2.881254e+00 -4.567818e-02 -9.799644e-04 2.881617e+00 < Transition dipole moment: 0 -> 38 -9.002298e-02 3.505065e-03 1.003845e-02 9.064873e-02 -2.288156e-01 8.908989e-03 2.551521e-02 2.304061e-01 < Transition dipole moment: 0 -> 39 -6.761576e-02 4.330706e-03 1.931907e-03 6.778184e-02 -1.718622e-01 1.100756e-02 4.910418e-03 1.722843e-01 < Transition dipole moment: 0 -> 40 -5.098928e-03 4.562064e-03 1.935097e-03 7.110280e-03 -1.296018e-02 1.159561e-02 4.918527e-03 1.807253e-02 < Transition dipole moment: 0 -> 41 1.999519e-02 -1.515048e-03 -7.302518e-02 7.572833e-02 5.082270e-02 -3.850868e-03 -1.856115e-01 1.924823e-01 < Transition dipole moment: 0 -> 42 6.255358e-02 -8.614780e-02 2.707984e-03 1.064975e-01 1.589954e-01 -2.189659e-01 6.883010e-03 2.706898e-01 < Transition dipole moment: 0 -> 43 1.151317e+00 -1.244338e-02 3.549661e-03 1.151390e+00 2.926357e+00 -3.162792e-02 9.022340e-03 2.926542e+00 < Transition dipole moment: 0 -> 44 1.803465e-02 3.295136e-04 -1.135525e-02 2.131429e-02 4.583951e-02 8.375401e-04 -2.886218e-02 5.417552e-02 < Transition dipole moment: 0 -> 45 -7.105230e-02 -3.195237e-02 -3.060497e-01 3.158097e-01 -1.805970e-01 -8.121484e-02 -7.779009e-01 8.027085e-01 < Transition dipole moment: 0 -> 46 -2.887356e-01 -2.793634e-01 3.254629e-02 4.030774e-01 -7.338928e-01 -7.100710e-01 8.272444e-02 1.024521e+00 < Transition dipole moment: 0 -> 47 -8.009493e-01 9.626238e-02 1.159468e-02 8.067965e-01 -2.035810e+00 2.446746e-01 2.947073e-02 2.050673e+00 < Transition dipole moment: 0 -> 48 -5.751664e-04 -6.386832e-03 -1.088079e-02 1.262988e-02 -1.461927e-03 -1.623371e-02 -2.765620e-02 3.210197e-02 < Transition dipole moment: 0 -> 49 -2.760976e-03 5.706382e-03 -4.732383e-03 7.910830e-03 -7.017702e-03 1.450418e-02 -1.202852e-02 2.010733e-02 > Transition dipole moment: 0 -> 1 -1.516345e-03 2.561578e-05 -1.561974e-06 1.516562e-03 -3.854166e-03 6.510883e-05 -3.970143e-06 3.854718e-03 > Transition dipole moment: 0 -> 2 -3.270371e-02 5.078179e-04 -2.593650e-04 3.270868e-02 -8.312456e-02 1.290745e-03 -6.592401e-04 8.313719e-02 > Transition dipole moment: 0 -> 3 -1.011474e-02 -8.807311e-05 -3.970282e-03 1.086641e-02 -2.570912e-02 -2.238595e-04 -1.009145e-02 2.761967e-02 > Transition dipole moment: 0 -> 4 -1.109670e+00 1.934621e-02 -4.672627e-03 1.109849e+00 -2.820501e+00 4.917317e-02 -1.187663e-02 2.820955e+00 > Transition dipole moment: 0 -> 5 4.464995e-02 -8.420952e-02 -1.326693e-01 1.633585e-01 1.134889e-01 -2.140393e-01 -3.372117e-01 4.152160e-01 > Transition dipole moment: 0 -> 6 4.000552e-02 -1.373194e-01 7.474421e-02 1.613808e-01 1.016839e-01 -3.490313e-01 1.899809e-01 4.101892e-01 > Transition dipole moment: 0 -> 7 -2.598551e-02 5.477377e-04 -1.328475e-03 2.602521e-02 -6.604860e-02 1.392211e-03 -3.376646e-03 6.614950e-02 > Transition dipole moment: 0 -> 8 -1.017416e-01 9.339245e-04 8.180047e-04 1.017492e-01 -2.586014e-01 2.373800e-03 2.079161e-03 2.586206e-01 > Transition dipole moment: 0 -> 9 3.773859e-02 1.142814e-04 -9.694941e-04 3.775122e-02 9.592196e-02 2.904744e-04 -2.464209e-03 9.595405e-02 > Transition dipole moment: 0 -> 10 1.144274e-03 -2.063585e-03 -1.003861e-02 1.031220e-02 2.908456e-03 -5.245111e-03 -2.551561e-02 2.621100e-02 > Transition dipole moment: 0 -> 11 4.706901e-03 -7.234251e-03 3.002663e-03 9.138123e-03 1.196375e-02 -1.838764e-02 7.632009e-03 2.322680e-02 > Transition dipole moment: 0 -> 12 -1.870551e-03 -2.467548e-03 -4.430993e-02 4.441799e-02 -4.754467e-03 -6.271883e-03 -1.126246e-01 1.128993e-01 > Transition dipole moment: 0 -> 13 1.312237e-01 6.620423e-01 -2.687734e-02 6.754570e-01 3.335376e-01 1.682744e+00 -6.831541e-02 1.716841e+00 > Transition dipole moment: 0 -> 14 3.248771e-03 6.050028e-02 -6.375925e-03 6.092200e-02 8.257554e-03 1.537764e-01 -1.620599e-02 1.548483e-01 > Transition dipole moment: 0 -> 15 -5.740994e-03 1.309969e-01 -2.788555e-03 1.311523e-01 -1.459216e-02 3.329611e-01 -7.087802e-03 3.333560e-01 > Transition dipole moment: 0 -> 16 2.062341e-02 -9.012901e-03 2.191899e-02 3.141655e-02 5.241948e-02 -2.290851e-02 5.571253e-02 7.985291e-02 > Transition dipole moment: 0 -> 17 -2.972016e-02 9.071011e-03 3.030494e-02 4.340461e-02 -7.554112e-02 2.305621e-02 7.702750e-02 1.103235e-01 > Transition dipole moment: 0 -> 18 1.078763e-02 -4.315064e-03 7.517515e-03 1.383856e-02 2.741943e-02 -1.096780e-02 1.910762e-02 3.517413e-02 > Transition dipole moment: 0 -> 19 1.268207e-02 -7.836218e-03 2.906497e-02 3.266518e-02 3.223461e-02 -1.991768e-02 7.387581e-02 8.302662e-02 > Transition dipole moment: 0 -> 20 -1.284218e-01 2.520648e-01 -1.015160e-01 3.005567e-01 -3.264157e-01 6.406850e-01 -2.580279e-01 7.639390e-01 > Transition dipole moment: 0 -> 21 -7.599189e-02 1.032099e-01 2.507037e-01 2.815660e-01 -1.931522e-01 2.623334e-01 6.372254e-01 7.156695e-01 > Transition dipole moment: 0 -> 22 4.354772e-01 -1.056221e-01 -8.340018e-03 4.481808e-01 1.106873e+00 -2.684646e-01 -2.119822e-02 1.139162e+00 > Transition dipole moment: 0 -> 23 2.687212e-03 -3.134574e-03 1.221773e-01 1.222470e-01 6.830212e-03 -7.967293e-03 3.105438e-01 3.107211e-01 > Transition dipole moment: 0 -> 24 -2.135619e-02 3.870630e-03 8.646386e-02 8.914632e-02 -5.428202e-02 9.838161e-03 2.197692e-01 2.265874e-01 > Transition dipole moment: 0 -> 25 1.284666e-02 -8.868536e-02 -4.876134e-03 8.974356e-02 3.265296e-02 -2.254157e-01 -1.239390e-02 2.281054e-01 > Transition dipole moment: 0 -> 26 2.938026e-01 -1.219901e-01 -9.763409e-03 3.182717e-01 7.467720e-01 -3.100681e-01 -2.481611e-02 8.089663e-01 > Transition dipole moment: 0 -> 27 6.682863e-02 1.927172e-02 1.929838e-03 6.957865e-02 1.698615e-01 4.898384e-02 4.905161e-03 1.768513e-01 > Transition dipole moment: 0 -> 28 4.128762e-03 -3.222535e-03 -8.170408e-02 8.187178e-02 1.049427e-02 -8.190868e-03 -2.076711e-01 2.080973e-01 > Transition dipole moment: 0 -> 29 3.143473e-01 -1.235132e-02 4.796542e-03 3.146265e-01 7.989914e-01 -3.139394e-02 1.219160e-02 7.997008e-01 > Transition dipole moment: 0 -> 30 3.379568e-02 -3.965715e-03 -5.036469e-03 3.439827e-02 8.590008e-02 -1.007984e-02 -1.280143e-02 8.743171e-02 > Transition dipole moment: 0 -> 31 3.187409e-02 -2.595769e-03 6.260461e-03 3.258664e-02 8.101588e-02 -6.597789e-03 1.591251e-02 8.282700e-02 > Transition dipole moment: 0 -> 32 -6.048621e-03 9.988840e-05 8.112342e-02 8.134867e-02 -1.537406e-02 2.538910e-04 2.061952e-01 2.067677e-01 > Transition dipole moment: 0 -> 33 6.717345e-02 -6.980622e-02 -6.122737e-04 9.687908e-02 1.707379e-01 -1.774298e-01 -1.556245e-03 2.462421e-01 > Transition dipole moment: 0 -> 34 -4.966549e-04 5.216010e-03 -1.224527e-01 1.225648e-01 -1.262371e-03 1.325778e-02 -3.112438e-01 3.115286e-01 > Transition dipole moment: 0 -> 35 1.898408e-02 3.779801e-02 2.258029e-02 4.794741e-02 4.825272e-02 9.607297e-02 5.739338e-02 1.218702e-01 > Transition dipole moment: 0 -> 36 -6.950448e-02 -2.875963e-02 4.432714e-03 7.535010e-02 -1.766628e-01 -7.309971e-02 1.126684e-02 1.915209e-01 > Transition dipole moment: 0 -> 37 1.877340e-02 6.919232e-03 1.496454e-02 2.498508e-02 4.771725e-02 1.758694e-02 3.803608e-02 6.350574e-02 > Transition dipole moment: 0 -> 38 -7.159708e-03 3.220357e-03 4.377714e-03 8.988687e-03 -1.819817e-02 8.185332e-03 1.112704e-02 2.284697e-02 > Transition dipole moment: 0 -> 39 -3.143741e-02 1.851958e-02 -1.619869e-04 3.648715e-02 -7.990594e-02 4.707209e-02 -4.117298e-04 9.274109e-02 > Transition dipole moment: 0 -> 40 -6.745120e-01 -5.100008e-02 7.222228e-03 6.764758e-01 -1.714439e+00 -1.296293e-01 1.835708e-02 1.719430e+00 > Transition dipole moment: 0 -> 41 1.787155e-02 -1.296198e-03 -2.067931e-01 2.075680e-01 4.542496e-02 -3.294608e-03 -5.256158e-01 5.275853e-01 > Transition dipole moment: 0 -> 42 -2.425456e-01 3.052590e-01 -6.635811e-04 3.898870e-01 -6.164894e-01 7.758911e-01 -1.686655e-03 9.909940e-01 > Transition dipole moment: 0 -> 43 3.937769e-01 -1.842095e-02 -5.339992e-03 3.942436e-01 1.000881e+00 -4.682141e-02 -1.357291e-02 1.002068e+00 > Transition dipole moment: 0 -> 44 -3.780210e-03 2.719929e-02 1.486907e-01 1.512052e-01 -9.608338e-03 6.913372e-02 3.779342e-01 3.843255e-01 > Transition dipole moment: 0 -> 45 -9.289138e-03 1.482184e-01 -3.760724e-02 1.531969e-01 -2.361064e-02 3.767336e-01 -9.558808e-02 3.893876e-01 > Transition dipole moment: 0 -> 46 1.390974e-02 1.521983e-02 5.044109e-01 5.048322e-01 3.535503e-02 3.868495e-02 1.282085e+00 1.283156e+00 > Transition dipole moment: 0 -> 47 -4.298237e-01 -3.875542e-02 2.821435e-03 4.315766e-01 -1.092503e+00 -9.850647e-02 7.171374e-03 1.096959e+00 > Transition dipole moment: 0 -> 48 1.123726e-02 -7.778914e-04 -1.481722e-01 1.485998e-01 2.856226e-02 -1.977203e-03 -3.766163e-01 3.777030e-01 > Transition dipole moment: 0 -> 49 -1.226796e-01 2.085502e-01 -2.348879e-03 2.419690e-01 -3.118206e-01 5.300818e-01 -5.970255e-03 6.150240e-01 < (inc. core rep.): -1.202047e+01 -3.270963e+02 < Total: -1.202047e+01 -3.270963e+02 > (inc. core rep.): 3.815926e+00 1.038375e+02 > Total: 3.815926e+00 1.038375e+02 < Energy of MO: 0 occ -1.296598e+00 -3.528252e+01 < Energy of MO: 1 occ -8.489852e-01 -2.310225e+01 < Energy of MO: 2 occ -5.677515e-01 -1.544943e+01 < Energy of MO: 3 occ -5.624201e-01 -1.530435e+01 < Energy of MO: 4 occ -4.997233e-01 -1.359827e+01 < Energy of MO: 5 occ -4.381037e-01 -1.192150e+01 < Energy of MO: 6 occ -4.317503e-01 -1.174862e+01 < Energy of MO: 7 unocc 1.407285e-01 3.829448e+00 < Energy of MO: 8 unocc 1.509288e-01 4.107014e+00 < Energy of MO: 9 unocc 1.615459e-01 4.395922e+00 < Energy of MO: 10 unocc 1.659166e-01 4.514858e+00 < Energy of MO: 11 unocc 1.792997e-01 4.879032e+00 < Energy of MO: 12 unocc 1.903694e-01 5.180256e+00 < Energy of MO: 13 unocc 1.963601e-01 5.343273e+00 > Energy of MO: 0 occ -3.526484e+00 -9.596127e+01 > Energy of MO: 1 occ -3.075687e+00 -8.369438e+01 > Energy of MO: 2 occ -2.775985e+00 -7.553899e+01 > Energy of MO: 3 occ -2.774123e+00 -7.548832e+01 > Energy of MO: 4 occ -2.679879e+00 -7.292381e+01 > Energy of MO: 5 occ -2.614654e+00 -7.114891e+01 > Energy of MO: 6 occ -2.554014e+00 -6.949882e+01 > Energy of MO: 7 unocc -2.490690e+00 -6.777566e+01 > Energy of MO: 8 unocc -2.456842e+00 -6.685460e+01 > Energy of MO: 9 unocc -2.454911e+00 -6.680207e+01 > Energy of MO: 10 unocc -2.403527e+00 -6.540382e+01 > Energy of MO: 11 unocc -2.054003e+00 -5.589271e+01 > Energy of MO: 12 unocc -1.985427e+00 -5.402664e+01 > Energy of MO: 13 unocc -1.966429e+00 -5.350968e+01 < Electronic energy(SCF): -1.229907e+01 -3.346774e+02 > Electronic energy(SCF): 3.864661e+00 1.051636e+02 < Core repulsion energy: 2.185253e+01 5.946423e+02 > Core repulsion energy: 2.184953e+01 5.945607e+02 < Total Dipole moment(SCF): -1.965222e-02 -3.374675e-02 -1.470258e-02 4.172791e-02 -4.995097e-02 -8.577569e-02 -3.737023e-02 1.060618e-01 > Total Dipole moment(SCF): 6.744362e+00 -1.678115e-01 -1.799181e-02 6.746473e+00 1.714246e+01 -4.265345e-01 -4.573063e-02 1.714783e+01 < Electronic Dipole moment(SCF): 8.031947e-03 -2.241794e-02 -5.598227e-04 2.381994e-02 2.041518e-02 -5.698074e-02 -1.422928e-03 6.054427e-02 > Electronic Dipole moment(SCF): 6.772239e+00 -1.564592e-01 -3.848654e-03 6.774047e+00 1.721332e+01 -3.976796e-01 -9.782304e-03 1.721791e+01 < Core Dipole moment: -2.768417e-02 -1.132880e-02 -1.414276e-02 3.308735e-02 -7.036615e-02 -2.879496e-02 -3.594731e-02 8.409966e-02 > Core Dipole moment: -2.787715e-02 -1.135239e-02 -1.414316e-02 3.325720e-02 -7.085667e-02 -2.885492e-02 -3.594832e-02 8.453139e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.698915e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.685671e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.258046e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.741197e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.820174e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.838330e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.849456e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.338653e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -7.597019e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.546108e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Excitation energies: 1 2.785977e-01 7.581090e+00 -6.391997e-01 (6 -> 9) < Excitation energies: 2 2.791911e-01 7.597237e+00 9.099848e-01 (6 -> 7) < Excitation energies: 3 2.837519e-01 7.721343e+00 9.016391e-01 (5 -> 7) < Excitation energies: 4 2.901088e-01 7.894327e+00 8.681949e-01 (6 -> 8) < Excitation energies: 5 2.945442e-01 8.015021e+00 8.256043e-01 (5 -> 8) < Excitation energies: 6 3.063577e-01 8.336485e+00 5.971327e-01 (5 -> 13) < Excitation energies: 7 3.213019e-01 8.743139e+00 9.390003e-01 (4 -> 7) < Excitation energies: 8 3.312461e-01 9.013736e+00 7.350098e-01 (6 -> 10) < Excitation energies: 9 3.371286e-01 9.173808e+00 7.240136e-01 (6 -> 11) < Excitation energies: 10 3.403782e-01 9.262237e+00 8.912271e-01 (5 -> 11) < Excitation energies: 11 3.507133e-01 9.543470e+00 6.572984e-01 (5 -> 10) < Excitation energies: 12 3.544737e-01 9.645798e+00 -6.196516e-01 (5 -> 9) < Excitation energies: 13 3.573220e-01 9.723305e+00 7.045870e-01 (5 -> 12) < Excitation energies: 14 3.660196e-01 9.959980e+00 6.200953e-01 (6 -> 12) < Excitation energies: 15 3.672487e-01 9.993427e+00 6.640108e-01 (6 -> 13) < Excitation energies: 16 3.991705e-01 1.086207e+01 9.031921e-01 (4 -> 8) < Excitation energies: 17 4.017404e-01 1.093200e+01 9.524969e-01 (4 -> 9) < Excitation energies: 18 4.075168e-01 1.108918e+01 9.358155e-01 (4 -> 10) < Excitation energies: 19 4.146004e-01 1.128194e+01 9.606523e-01 (4 -> 12) < Excitation energies: 20 4.178522e-01 1.137043e+01 8.650153e-01 (4 -> 13) < Excitation energies: 21 4.189919e-01 1.140144e+01 8.252705e-01 (4 -> 11) < Excitation energies: 22 4.282025e-01 1.165208e+01 8.721706e-01 (3 -> 7) < Excitation energies: 23 4.341307e-01 1.181339e+01 8.509586e-01 (2 -> 7) < Excitation energies: 24 4.744134e-01 1.290955e+01 8.918955e-01 (3 -> 8) < Excitation energies: 25 4.770099e-01 1.298020e+01 8.698854e-01 (3 -> 9) < Excitation energies: 26 4.806760e-01 1.307996e+01 8.767331e-01 (2 -> 8) < Excitation energies: 27 4.827463e-01 1.313630e+01 8.723268e-01 (3 -> 10) < Excitation energies: 28 4.852645e-01 1.320482e+01 8.755214e-01 (2 -> 9) < Excitation energies: 29 4.895400e-01 1.332117e+01 8.844786e-01 (2 -> 10) < Excitation energies: 30 4.944615e-01 1.345509e+01 -8.751285e-01 (3 -> 11) < Excitation energies: 31 4.970329e-01 1.352506e+01 7.247913e-01 (3 -> 12) < Excitation energies: 32 4.978537e-01 1.354740e+01 8.231082e-01 (2 -> 11) < Excitation energies: 33 5.073167e-01 1.380490e+01 -7.407893e-01 (2 -> 12) < Excitation energies: 34 5.152443e-01 1.402062e+01 7.104288e-01 (3 -> 13) < Excitation energies: 35 5.155297e-01 1.402839e+01 -7.854471e-01 (2 -> 13) < Excitation energies: 36 7.254048e-01 1.973943e+01 9.894177e-01 (1 -> 7) < Excitation energies: 37 7.454620e-01 2.028521e+01 9.789474e-01 (1 -> 8) < Excitation energies: 38 7.498487e-01 2.040458e+01 9.842717e-01 (1 -> 9) < Excitation energies: 39 7.531085e-01 2.049329e+01 9.708758e-01 (1 -> 10) < Excitation energies: 40 7.742337e-01 2.106814e+01 9.736943e-01 (1 -> 11) < Excitation energies: 41 7.770395e-01 2.114449e+01 9.848227e-01 (1 -> 12) < Excitation energies: 42 7.811222e-01 2.125559e+01 9.831516e-01 (1 -> 13) < Excitation energies: 43 1.131951e+00 3.080220e+01 9.019036e-01 (0 -> 7) < Excitation energies: 44 1.188854e+00 3.235063e+01 9.883703e-01 (0 -> 8) < Excitation energies: 45 1.193237e+00 3.246989e+01 9.914922e-01 (0 -> 9) < Excitation energies: 46 1.196983e+00 3.257183e+01 9.813324e-01 (0 -> 10) < Excitation energies: 47 1.206731e+00 3.283709e+01 9.125274e-01 (0 -> 11) < Excitation energies: 48 1.218159e+00 3.314805e+01 9.936658e-01 (0 -> 12) < Excitation energies: 49 1.223483e+00 3.329293e+01 9.936153e-01 (0 -> 13) > Excitation energies: 1 -5.247109e-02 -1.427822e+00 1.334315e-03 (6 -> 7) > Excitation energies: 2 -3.466730e-02 -9.433527e-01 2.893115e-02 (6 -> 7) > Excitation energies: 3 -1.897145e-02 -5.162434e-01 2.765099e-02 (6 -> 8) > Excitation energies: 4 2.724793e-02 7.414600e-01 9.774591e-01 (6 -> 7) > Excitation energies: 5 5.887596e-02 1.602109e+00 9.296452e-01 (6 -> 8) > Excitation energies: 6 5.998365e-02 1.632251e+00 9.299228e-01 (6 -> 9) > Excitation energies: 7 9.497005e-02 2.584287e+00 1.975435e-02 (6 -> 7) > Excitation energies: 8 9.768628e-02 2.658200e+00 7.636450e-02 (6 -> 7) > Excitation energies: 9 1.591107e-01 4.329656e+00 8.529938e-02 (6 -> 11) > Excitation energies: 10 2.087632e-01 5.680782e+00 4.650362e-02 (6 -> 8) > Excitation energies: 11 2.103132e-01 5.722960e+00 4.840927e-02 (6 -> 9) > Excitation energies: 12 2.126298e-01 5.785998e+00 1.796922e-01 (6 -> 10) > Excitation energies: 13 2.671671e-01 7.270045e+00 9.300623e-01 (5 -> 11) > Excitation energies: 14 2.803107e-01 7.627702e+00 7.784095e-02 (5 -> 11) > Excitation energies: 15 2.833273e-01 7.709790e+00 1.588100e-01 (5 -> 11) > Excitation energies: 16 3.159194e-01 8.596674e+00 7.356052e-02 (5 -> 12) > Excitation energies: 17 3.177941e-01 8.647688e+00 9.656277e-02 (5 -> 12) > Excitation energies: 18 3.178533e-01 8.649297e+00 3.030062e-02 (5 -> 12) > Excitation energies: 19 3.197299e-01 8.700362e+00 1.073365e-01 (5 -> 12) > Excitation energies: 20 3.217752e-01 8.756019e+00 6.388891e-01 (5 -> 13) > Excitation energies: 21 3.223953e-01 8.772893e+00 8.657471e-01 (5 -> 12) > Excitation energies: 22 3.481073e-01 9.472556e+00 4.849936e-01 (6 -> 11) > Excitation energies: 23 3.686599e-01 1.003183e+01 8.287015e-01 (6 -> 12) > Excitation energies: 24 3.692683e-01 1.004838e+01 4.000241e-01 (6 -> 12) > Excitation energies: 25 3.869677e-01 1.053001e+01 8.893368e-01 (6 -> 13) > Excitation energies: 26 4.213310e-01 1.146509e+01 6.030875e-01 (6 -> 11) > Excitation energies: 27 5.119564e-01 1.393115e+01 2.773255e-01 (4 -> 11) > Excitation energies: 28 5.551814e-01 1.510737e+01 1.435211e-01 (4 -> 10) > Excitation energies: 29 5.779822e-01 1.572782e+01 9.248100e-01 (4 -> 11) > Excitation energies: 30 5.856120e-01 1.593544e+01 8.840261e-02 (4 -> 11) > Excitation energies: 31 5.865135e-01 1.595997e+01 8.439731e-02 (4 -> 11) > Excitation energies: 32 6.190540e-01 1.684545e+01 9.267197e-01 (4 -> 12) > Excitation energies: 33 6.357869e-01 1.730078e+01 9.296040e-01 (4 -> 13) > Excitation energies: 34 7.134064e-01 1.941293e+01 7.514176e-01 (3 -> 11) > Excitation energies: 35 7.187560e-01 1.955850e+01 7.502744e-01 (2 -> 11) > Excitation energies: 36 7.836695e-01 2.132490e+01 8.048448e-01 (3 -> 12) > Excitation energies: 37 7.872558e-01 2.142249e+01 8.038138e-01 (2 -> 12) > Excitation energies: 38 8.007205e-01 2.178889e+01 7.451792e-01 (3 -> 13) > Excitation energies: 39 8.063633e-01 2.194244e+01 7.438577e-01 (2 -> 13) > Excitation energies: 40 9.002344e-01 2.449682e+01 9.454814e-01 (1 -> 11) > Excitation energies: 41 9.343977e-01 2.542646e+01 9.474554e-01 (1 -> 12) > Excitation energies: 42 9.519962e-01 2.590534e+01 9.351443e-01 (1 -> 13) > Excitation energies: 43 1.009172e+00 2.746120e+01 9.744788e-01 (0 -> 7) > Excitation energies: 44 1.053129e+00 2.865734e+01 9.927699e-01 (0 -> 8) > Excitation energies: 45 1.054819e+00 2.870332e+01 9.949840e-01 (0 -> 9) > Excitation energies: 46 1.078418e+00 2.934548e+01 9.837903e-01 (0 -> 10) > Excitation energies: 47 1.425555e+00 3.879163e+01 9.858814e-01 (0 -> 11) > Excitation energies: 48 1.483321e+00 4.036354e+01 9.791960e-01 (0 -> 12) > Excitation energies: 49 1.501494e+00 4.085806e+01 9.780800e-01 (0 -> 13) < Total dipole moment: 0 -1.965222e-02 -3.374675e-02 -1.470258e-02 4.172791e-02 -4.995097e-02 -8.577569e-02 -3.737023e-02 1.060618e-01 < Total dipole moment: 1 -1.964202e-02 -2.163109e-02 3.905973e-03 2.947829e-02 -4.992504e-02 -5.498077e-02 9.927996e-03 7.492636e-02 < Total dipole moment: 2 -7.448831e-03 -3.607203e-02 -1.061333e-02 3.833170e-02 -1.893304e-02 -9.168598e-02 -2.697640e-02 9.742949e-02 < Total dipole moment: 3 -6.838731e-02 -3.948660e-02 -2.066458e-02 8.162745e-02 -1.738232e-01 -1.003650e-01 -5.252413e-02 2.074763e-01 < Total dipole moment: 4 4.241604e-02 -6.022837e-02 -3.957787e-02 8.362407e-02 1.078108e-01 -1.530853e-01 -1.005969e-01 2.125512e-01 < Total dipole moment: 5 -2.882511e-03 -5.849200e-02 -4.284173e-02 7.256057e-02 -7.326613e-03 -1.486719e-01 -1.088928e-01 1.844306e-01 < Total dipole moment: 6 4.718962e-03 -2.534527e-02 -1.311727e-02 2.892601e-02 1.199441e-02 -6.442125e-02 -3.334078e-02 7.352259e-02 < Total dipole moment: 7 -6.503469e-02 -5.244781e-02 -2.666322e-02 8.769955e-02 -1.653017e-01 -1.333091e-01 -6.777116e-02 2.229101e-01 < Total dipole moment: 8 2.795889e-02 -9.104064e-03 -4.571016e-03 2.975697e-02 7.106441e-02 -2.314023e-02 -1.161836e-02 7.563470e-02 < Total dipole moment: 9 -1.552568e-02 -3.281262e-02 6.250455e-03 3.683453e-02 -3.946236e-02 -8.340137e-02 1.588708e-02 9.362407e-02 < Total dipole moment: 10 -3.108900e-02 -3.287879e-02 -1.596024e-02 4.798198e-02 -7.902038e-02 -8.356957e-02 -4.056688e-02 1.219580e-01 < Total dipole moment: 11 -1.978551e-02 -1.388604e-02 2.835276e-03 2.433778e-02 -5.028977e-02 -3.529480e-02 7.206555e-03 6.186048e-02 < Total dipole moment: 12 -1.771454e-02 -2.063046e-02 7.408870e-03 2.818355e-02 -4.502589e-02 -5.243742e-02 1.883147e-02 7.163545e-02 < Total dipole moment: 13 2.141010e-02 -1.053751e-02 1.853319e-03 2.393463e-02 5.441906e-02 -2.678369e-02 4.710668e-03 6.083576e-02 < Total dipole moment: 14 2.364583e-02 -1.965766e-02 -8.895210e-03 3.201053e-02 6.010173e-02 -4.996480e-02 -2.260937e-02 8.136266e-02 < Total dipole moment: 15 2.885185e-02 -1.750042e-02 -4.349640e-03 3.402371e-02 7.333409e-02 -4.448163e-02 -1.105568e-02 8.647967e-02 < Total dipole moment: 16 1.360990e-03 -7.602740e-02 -5.742707e-02 9.528844e-02 3.459293e-03 -1.932424e-01 -1.459651e-01 2.421991e-01 < Total dipole moment: 17 -9.300149e-02 -5.488742e-02 1.630773e-02 1.092147e-01 -2.363863e-01 -1.395099e-01 4.145011e-02 2.775961e-01 < Total dipole moment: 18 6.381421e-03 -8.404450e-03 -3.004715e-02 3.184633e-02 1.621996e-02 -2.136199e-02 -7.637225e-02 8.094530e-02 < Total dipole moment: 19 3.452913e-02 -2.586684e-02 -8.553064e-03 4.398306e-02 8.776431e-02 -6.574697e-02 -2.173972e-02 1.117938e-01 < Total dipole moment: 20 -3.438722e-02 -3.003969e-02 -1.713408e-02 4.876926e-02 -8.740362e-02 -7.635329e-02 -4.355050e-02 1.239591e-01 < Total dipole moment: 21 -2.883662e-02 -4.030111e-02 -1.703937e-02 5.240296e-02 -7.329539e-02 -1.024352e-01 -4.330977e-02 1.331951e-01 < Total dipole moment: 22 -9.898423e-02 -5.769902e-02 -1.465258e-02 1.155065e-01 -2.515929e-01 -1.466563e-01 -3.724315e-02 2.935883e-01 < Total dipole moment: 23 -5.251908e-02 -2.940887e-02 -2.793185e-02 6.635754e-02 -1.334902e-01 -7.474989e-02 -7.099569e-02 1.686641e-01 < Total dipole moment: 24 -3.380823e-02 -8.245801e-02 -4.703602e-02 1.007706e-01 -8.593196e-02 -2.095874e-01 -1.195537e-01 2.561333e-01 < Total dipole moment: 25 -1.038098e-01 -5.078944e-02 2.069781e-02 1.174071e-01 -2.638582e-01 -1.290939e-01 5.260859e-02 2.984192e-01 < Total dipole moment: 26 -1.900776e-03 -5.886434e-02 -5.766467e-02 8.242473e-02 -4.831291e-03 -1.496183e-01 -1.465690e-01 2.095028e-01 < Total dipole moment: 27 -3.656343e-02 -1.681427e-02 -1.543707e-02 4.310345e-02 -9.293498e-02 -4.273763e-02 -3.923712e-02 1.095581e-01 < Total dipole moment: 28 -7.676228e-02 -3.161655e-02 9.266534e-03 8.353396e-02 -1.951103e-01 -8.036127e-02 2.355318e-02 2.123222e-01 < Total dipole moment: 29 -5.280615e-03 6.607629e-03 -2.611568e-02 2.745131e-02 -1.342199e-02 1.679492e-02 -6.637946e-02 6.977429e-02 < Total dipole moment: 30 -7.139382e-02 -5.254272e-02 -9.055415e-03 8.910564e-02 -1.814650e-01 -1.335503e-01 -2.301657e-02 2.264840e-01 < Total dipole moment: 31 -1.563478e-02 -2.689731e-02 -7.042300e-03 3.189836e-02 -3.973967e-02 -6.836615e-02 -1.789974e-02 8.107757e-02 < Total dipole moment: 32 -2.337036e-02 -2.742924e-02 -2.182573e-02 4.212956e-02 -5.940155e-02 -6.971820e-02 -5.547547e-02 1.070827e-01 < Total dipole moment: 33 -8.719922e-03 -1.579398e-02 -7.505445e-03 1.954018e-02 -2.216384e-02 -4.014430e-02 -1.907694e-02 4.966619e-02 < Total dipole moment: 34 -2.966239e-02 -2.219121e-02 -8.564862e-03 3.802189e-02 -7.539428e-02 -5.640444e-02 -2.176971e-02 9.664201e-02 < Total dipole moment: 35 -2.123287e-02 -1.305857e-02 -1.389016e-02 2.853590e-02 -5.396859e-02 -3.319157e-02 -3.530528e-02 7.253104e-02 < Total dipole moment: 36 -3.992248e-02 -5.031389e-02 -2.314031e-02 6.826980e-02 -1.014728e-01 -1.278852e-01 -5.881683e-02 1.735246e-01 < Total dipole moment: 37 3.100714e-02 -8.319711e-02 -6.258352e-02 1.086273e-01 7.881231e-02 -2.114660e-01 -1.590715e-01 2.761032e-01 < Total dipole moment: 38 -6.987108e-02 -5.169409e-02 2.318921e-02 8.995547e-02 -1.775946e-01 -1.313933e-01 5.894111e-02 2.286440e-01 < Total dipole moment: 39 4.002611e-02 -1.427212e-03 -2.606277e-02 4.778488e-02 1.017363e-01 -3.627612e-03 -6.624497e-02 1.214571e-01 < Total dipole moment: 40 3.940527e-03 -4.054394e-02 -1.359808e-02 4.294469e-02 1.001582e-02 -1.030524e-01 -3.456287e-02 1.091545e-01 < Total dipole moment: 41 6.910919e-02 -2.021129e-02 -3.058490e-03 7.206893e-02 1.756581e-01 -5.137199e-02 -7.773907e-03 1.831810e-01 < Total dipole moment: 42 -4.508199e-03 -2.316558e-02 -1.091951e-02 2.600391e-02 -1.145870e-02 -5.888104e-02 -2.775462e-02 6.609537e-02 < Total dipole moment: 43 -8.601994e-02 -7.429402e-02 -3.351885e-02 1.185012e-01 -2.186409e-01 -1.888366e-01 -8.519643e-02 3.012002e-01 < Total dipole moment: 44 -2.021918e-02 -1.101383e-01 -7.572325e-02 1.351787e-01 -5.139204e-02 -2.799437e-01 -1.924694e-01 3.435900e-01 < Total dipole moment: 45 -1.243388e-01 -7.826724e-02 1.161540e-02 1.473799e-01 -3.160378e-01 -1.989355e-01 2.952342e-02 3.746023e-01 < Total dipole moment: 46 -1.217134e-02 -2.705124e-02 -3.886301e-02 4.889013e-02 -3.093646e-02 -6.875741e-02 -9.877994e-02 1.242663e-01 < Total dipole moment: 47 -5.599844e-02 -6.903376e-02 -2.696506e-02 9.289026e-02 -1.423339e-01 -1.754663e-01 -6.853837e-02 2.361035e-01 < Total dipole moment: 48 1.819580e-02 -4.592403e-02 -1.532929e-02 5.172128e-02 4.624912e-02 -1.167273e-01 -3.896317e-02 1.314624e-01 < Total dipole moment: 49 -5.764883e-02 -4.936258e-02 -2.273618e-02 7.922744e-02 -1.465287e-01 -1.254672e-01 -5.778962e-02 2.013761e-01 > Total dipole moment: 0 6.744362e+00 -1.678115e-01 -1.799181e-02 6.746473e+00 1.714246e+01 -4.265345e-01 -4.573063e-02 1.714783e+01 > Total dipole moment: 1 6.744364e+00 -1.678116e-01 -1.799180e-02 6.746475e+00 1.714247e+01 -4.265346e-01 -4.573061e-02 1.714783e+01 > Total dipole moment: 2 6.745304e+00 -1.678230e-01 -1.798807e-02 6.747416e+00 1.714486e+01 -4.265635e-01 -4.572113e-02 1.715022e+01 > Total dipole moment: 3 6.745345e+00 -1.678374e-01 -1.799710e-02 6.747457e+00 1.714496e+01 -4.266003e-01 -4.574408e-02 1.715033e+01 > Total dipole moment: 4 7.816811e+00 -1.807701e-01 -1.370980e-02 7.818913e+00 1.986835e+01 -4.594718e-01 -3.484684e-02 1.987370e+01 > Total dipole moment: 5 7.880599e+00 -1.998387e-01 -2.469337e-02 7.883171e+00 2.003049e+01 -5.079393e-01 -6.276429e-02 2.003703e+01 > Total dipole moment: 6 7.875194e+00 -2.005929e-01 -2.072090e-02 7.877775e+00 2.001675e+01 -5.098564e-01 -5.266730e-02 2.002331e+01 > Total dipole moment: 7 6.744829e+00 -1.678385e-01 -1.799216e-02 6.746941e+00 1.714365e+01 -4.266029e-01 -4.573152e-02 1.714902e+01 > Total dipole moment: 8 6.750913e+00 -1.682148e-01 -1.798830e-02 6.753032e+00 1.715911e+01 -4.275595e-01 -4.572171e-02 1.716450e+01 > Total dipole moment: 9 6.740537e+00 -1.706699e-01 -1.819588e-02 6.742722e+00 1.713274e+01 -4.337997e-01 -4.624933e-02 1.713829e+01 > Total dipole moment: 10 6.747050e+00 -1.679055e-01 -1.801315e-02 6.749163e+00 1.714930e+01 -4.267733e-01 -4.578486e-02 1.715467e+01 > Total dipole moment: 11 6.747392e+00 -1.679111e-01 -1.799729e-02 6.749505e+00 1.715016e+01 -4.267876e-01 -4.574456e-02 1.715553e+01 > Total dipole moment: 12 6.711361e+00 -1.755364e-01 -1.952949e-02 6.713685e+00 1.705858e+01 -4.461690e-01 -4.963902e-02 1.706449e+01 > Total dipole moment: 13 6.630794e+00 -5.286504e-01 -3.918848e-02 6.651949e+00 1.685380e+01 -1.343696e+00 -9.960721e-02 1.690757e+01 > Total dipole moment: 14 6.743638e+00 -1.701829e-01 -1.813965e-02 6.745809e+00 1.714062e+01 -4.325619e-01 -4.610640e-02 1.714614e+01 > Total dipole moment: 15 6.742841e+00 -1.760823e-01 -1.857898e-02 6.745166e+00 1.713860e+01 -4.475566e-01 -4.722308e-02 1.714450e+01 > Total dipole moment: 16 6.746986e+00 -1.704611e-01 -1.797864e-02 6.749163e+00 1.714913e+01 -4.332690e-01 -4.569716e-02 1.715466e+01 > Total dipole moment: 17 6.747752e+00 -1.721121e-01 -1.796906e-02 6.749971e+00 1.715108e+01 -4.374655e-01 -4.567279e-02 1.715672e+01 > Total dipole moment: 18 6.745786e+00 -1.680356e-01 -1.799282e-02 6.747903e+00 1.714608e+01 -4.271039e-01 -4.573320e-02 1.715146e+01 > Total dipole moment: 19 6.748190e+00 -1.736673e-01 -1.795867e-02 6.750449e+00 1.715219e+01 -4.414184e-01 -4.564641e-02 1.715793e+01 > Total dipole moment: 20 6.582934e+00 5.812348e-02 -2.343542e-02 6.583232e+00 1.673215e+01 1.477352e-01 -5.956691e-02 1.673291e+01 > Total dipole moment: 21 6.864874e+00 -5.496763e-01 -1.679676e-02 6.886866e+00 1.744877e+01 -1.397138e+00 -4.269313e-02 1.750467e+01 > Total dipole moment: 22 6.604102e+00 -1.473176e-01 -2.376959e-02 6.605787e+00 1.678596e+01 -3.744441e-01 -6.041629e-02 1.679024e+01 > Total dipole moment: 23 6.570317e+00 -5.948425e-01 -1.847828e-02 6.597215e+00 1.670008e+01 -1.511939e+00 -4.696711e-02 1.676845e+01 > Total dipole moment: 24 6.699422e+00 -2.640572e-01 -1.836694e-02 6.704649e+00 1.702824e+01 -6.711666e-01 -4.668412e-02 1.704152e+01 > Total dipole moment: 25 6.439338e+00 7.559301e-01 -1.189015e-02 6.483568e+00 1.636717e+01 1.921383e+00 -3.022175e-02 1.647959e+01 > Total dipole moment: 26 6.311470e+00 -1.782107e-01 -3.295976e-02 6.314072e+00 1.604216e+01 -4.529665e-01 -8.377536e-02 1.604877e+01 > Total dipole moment: 27 6.648578e+00 -2.032450e-01 -2.046514e-02 6.651715e+00 1.689900e+01 -5.165973e-01 -5.201721e-02 1.690698e+01 > Total dipole moment: 28 6.691655e+00 -1.897439e-01 -1.898298e-02 6.694372e+00 1.700849e+01 -4.822810e-01 -4.824992e-02 1.701540e+01 > Total dipole moment: 29 5.716931e+00 -5.255317e-01 -4.097150e-02 5.741181e+00 1.453099e+01 -1.335769e+00 -1.041392e-01 1.459263e+01 > Total dipole moment: 30 6.735121e+00 -1.712602e-01 -1.821628e-02 6.737322e+00 1.711897e+01 -4.353001e-01 -4.630118e-02 1.712457e+01 > Total dipole moment: 31 6.736112e+00 -1.708594e-01 -1.819618e-02 6.738303e+00 1.712149e+01 -4.342813e-01 -4.625009e-02 1.712706e+01 > Total dipole moment: 32 6.048444e+00 -6.537807e-01 -1.680833e-02 6.083698e+00 1.537361e+01 -1.661745e+00 -4.272253e-02 1.546322e+01 > Total dipole moment: 33 5.913928e+00 7.348104e-01 -1.065834e-02 5.959413e+00 1.503171e+01 1.867702e+00 -2.709081e-02 1.514732e+01 > Total dipole moment: 34 5.366584e+00 -5.828785e-01 -4.303114e-02 5.398317e+00 1.364050e+01 -1.481530e+00 -1.093743e-01 1.372116e+01 > Total dipole moment: 35 5.373706e+00 -5.830594e-01 -4.260825e-02 5.405413e+00 1.365860e+01 -1.481989e+00 -1.082994e-01 1.373919e+01 > Total dipole moment: 36 5.769653e+00 -6.734941e-01 -1.527535e-02 5.808849e+00 1.466500e+01 -1.711852e+00 -3.882607e-02 1.476462e+01 > Total dipole moment: 37 5.776836e+00 -6.755302e-01 -1.419560e-02 5.816216e+00 1.468325e+01 -1.717027e+00 -3.608161e-02 1.478335e+01 > Total dipole moment: 38 5.637540e+00 8.095837e-01 -8.193073e-03 5.695380e+00 1.432920e+01 2.057757e+00 -2.082472e-02 1.447621e+01 > Total dipole moment: 39 5.645997e+00 8.099188e-01 -7.794769e-03 5.703798e+00 1.435070e+01 2.058609e+00 -1.981233e-02 1.449761e+01 > Total dipole moment: 40 6.084254e+00 -5.529075e-01 -4.083518e-02 6.109462e+00 1.546464e+01 -1.405351e+00 -1.037927e-01 1.552871e+01 > Total dipole moment: 41 6.411222e+00 -6.671570e-01 -1.525184e-02 6.445859e+00 1.629570e+01 -1.695744e+00 -3.876633e-02 1.638374e+01 > Total dipole moment: 42 6.290155e+00 7.295434e-01 -9.307757e-03 6.332327e+00 1.598798e+01 1.854315e+00 -2.365796e-02 1.609517e+01 > Total dipole moment: 43 7.395921e+00 -1.739388e-01 -1.090019e-02 7.397974e+00 1.879856e+01 -4.421084e-01 -2.770552e-02 1.880378e+01 > Total dipole moment: 44 7.461946e+00 -1.853913e-01 -2.165328e-02 7.464280e+00 1.896638e+01 -4.712178e-01 -5.503717e-02 1.897231e+01 > Total dipole moment: 45 7.461919e+00 -1.864359e-01 -1.632548e-02 7.464265e+00 1.896631e+01 -4.738729e-01 -4.149525e-02 1.897227e+01 > Total dipole moment: 46 5.347845e+00 -3.320693e-01 -6.125391e-02 5.358495e+00 1.359287e+01 -8.440361e-01 -1.556919e-01 1.361994e+01 > Total dipole moment: 47 5.716303e+00 -5.913902e-01 -4.315341e-02 5.746975e+00 1.452940e+01 -1.503164e+00 -1.096851e-01 1.460736e+01 > Total dipole moment: 48 6.119648e+00 -6.856632e-01 -1.510413e-02 6.157958e+00 1.555460e+01 -1.742782e+00 -3.839087e-02 1.565197e+01 > Total dipole moment: 49 5.990327e+00 7.989989e-01 -8.406864e-03 6.043384e+00 1.522590e+01 2.030853e+00 -2.136812e-02 1.536075e+01 < Electronic dipole moment: 0 8.031947e-03 -2.241794e-02 -5.598227e-04 2.381994e-02 2.041518e-02 -5.698074e-02 -1.422928e-03 6.054427e-02 < Electronic dipole moment: 1 8.042150e-03 -1.030229e-02 1.804873e-02 2.228385e-02 2.044111e-02 -2.618581e-02 4.587530e-02 5.663991e-02 < Electronic dipole moment: 2 2.023534e-02 -2.474323e-02 3.529424e-03 3.215825e-02 5.143310e-02 -6.289102e-02 8.970904e-03 8.173813e-02 < Electronic dipole moment: 3 -4.070314e-02 -2.815780e-02 -6.521825e-03 4.992135e-02 -1.034571e-01 -7.157000e-02 -1.657683e-02 1.268875e-01 < Electronic dipole moment: 4 7.010020e-02 -4.889956e-02 -2.543511e-02 8.917483e-02 1.781770e-01 -1.242903e-01 -6.464962e-02 2.266599e-01 < Electronic dipole moment: 5 2.480166e-02 -4.716320e-02 -2.869897e-02 6.052372e-02 6.303953e-02 -1.198769e-01 -7.294552e-02 1.538360e-01 < Electronic dipole moment: 6 3.240313e-02 -1.401646e-02 1.025484e-03 3.531962e-02 8.236055e-02 -3.562630e-02 2.606522e-03 8.977354e-02 < Electronic dipole moment: 7 -3.735052e-02 -4.111900e-02 -1.252046e-02 5.694380e-02 -9.493558e-02 -1.045141e-01 -3.182385e-02 1.447367e-01 < Electronic dipole moment: 8 5.564305e-02 2.224741e-03 9.571740e-03 5.650413e-02 1.414306e-01 5.654728e-03 2.432894e-02 1.436192e-01 < Electronic dipole moment: 9 1.215848e-02 -2.148381e-02 2.039321e-02 3.201977e-02 3.090379e-02 -5.460642e-02 5.183438e-02 8.138616e-02 < Electronic dipole moment: 10 -3.404835e-03 -2.154999e-02 -1.817481e-03 2.189288e-02 -8.654228e-03 -5.477462e-02 -4.619576e-03 5.564616e-02 < Electronic dipole moment: 11 7.898653e-03 -2.557236e-03 1.697803e-02 1.889925e-02 2.007638e-02 -6.499846e-03 4.315386e-02 4.803712e-02 < Electronic dipole moment: 12 9.969624e-03 -9.301659e-03 2.155163e-02 2.550268e-02 2.534026e-02 -2.364246e-02 5.477878e-02 6.482137e-02 < Electronic dipole moment: 13 4.909427e-02 7.912933e-04 1.599607e-02 5.164056e-02 1.247852e-01 2.011267e-03 4.065797e-02 1.312572e-01 < Electronic dipole moment: 14 5.133000e-02 -8.328858e-03 5.247545e-03 5.226543e-02 1.304679e-01 -2.116985e-02 1.333793e-02 1.328455e-01 < Electronic dipole moment: 15 5.653601e-02 -6.171613e-03 9.793115e-03 5.770888e-02 1.437002e-01 -1.568668e-02 2.489162e-02 1.466814e-01 < Electronic dipole moment: 16 2.904516e-02 -6.469859e-02 -4.328432e-02 8.308466e-02 7.382544e-02 -1.644474e-01 -1.100178e-01 2.111802e-01 < Electronic dipole moment: 17 -6.531733e-02 -4.355862e-02 3.045048e-02 8.420771e-02 -1.660201e-01 -1.107150e-01 7.739742e-02 2.140347e-01 < Electronic dipole moment: 18 3.406559e-02 2.924354e-03 -1.590439e-02 3.770896e-02 8.658610e-02 7.432969e-03 -4.042494e-02 9.584664e-02 < Electronic dipole moment: 19 6.221330e-02 -1.453804e-02 5.589691e-03 6.413340e-02 1.581305e-01 -3.695201e-02 1.420758e-02 1.630109e-01 < Electronic dipole moment: 20 -6.703055e-03 -1.871089e-02 -2.991325e-03 2.009916e-02 -1.703747e-02 -4.755834e-02 -7.603191e-03 5.108698e-02 < Electronic dipole moment: 21 -1.152453e-03 -2.897231e-02 -2.896615e-03 2.913955e-02 -2.929243e-03 -7.364028e-02 -7.362462e-03 7.406536e-02 < Electronic dipole moment: 22 -7.130006e-02 -4.637022e-02 -5.098240e-04 8.505384e-02 -1.812267e-01 -1.178614e-01 -1.295844e-03 2.161853e-01 < Electronic dipole moment: 23 -2.483491e-02 -1.808006e-02 -1.378909e-02 3.367195e-02 -6.312405e-02 -4.595494e-02 -3.504838e-02 8.558558e-02 < Electronic dipole moment: 24 -6.124060e-03 -7.112921e-02 -3.289327e-02 7.860557e-02 -1.556581e-02 -1.807925e-01 -8.360637e-02 1.997955e-01 < Electronic dipole moment: 25 -7.612560e-02 -3.946063e-02 3.484056e-02 9.255330e-02 -1.934920e-01 -1.002989e-01 8.855589e-02 2.352471e-01 < Electronic dipole moment: 26 2.578339e-02 -4.753553e-02 -4.352191e-02 6.941590e-02 6.553486e-02 -1.208233e-01 -1.106217e-01 1.764376e-01 < Electronic dipole moment: 27 -8.879259e-03 -5.485470e-03 -1.294313e-03 1.051698e-02 -2.256883e-02 -1.394268e-02 -3.289817e-03 2.673150e-02 < Electronic dipole moment: 28 -4.907812e-02 -2.028774e-02 2.340929e-02 5.803662e-02 -1.247442e-01 -5.156631e-02 5.950049e-02 1.475144e-01 < Electronic dipole moment: 29 2.240355e-02 1.793643e-02 -1.197293e-02 3.109639e-02 5.694416e-02 4.558988e-02 -3.043215e-02 7.903917e-02 < Electronic dipole moment: 30 -4.370965e-02 -4.121391e-02 5.087340e-03 6.029097e-02 -1.110989e-01 -1.047553e-01 1.293073e-02 1.532444e-01 < Electronic dipole moment: 31 1.204938e-02 -1.556850e-02 7.100455e-03 2.092803e-02 3.062648e-02 -3.957119e-02 1.804756e-02 5.319375e-02 < Electronic dipole moment: 32 4.313804e-03 -1.610044e-02 -7.682971e-03 1.835378e-02 1.096460e-02 -4.092324e-02 -1.952817e-02 4.665065e-02 < Electronic dipole moment: 33 1.896424e-02 -4.465176e-03 6.637311e-03 2.058238e-02 4.820231e-02 -1.134935e-02 1.687036e-02 5.231520e-02 < Electronic dipole moment: 34 -1.978219e-03 -1.086241e-02 5.577893e-03 1.237005e-02 -5.028131e-03 -2.760949e-02 1.417759e-02 3.144154e-02 < Electronic dipole moment: 35 6.451294e-03 -1.729762e-03 2.525922e-04 6.683942e-03 1.639756e-02 -4.396618e-03 6.420255e-04 1.698889e-02 < Electronic dipole moment: 36 -1.223831e-02 -3.898508e-02 -8.997560e-03 4.183980e-02 -3.110669e-02 -9.909022e-02 -2.286952e-02 1.063462e-01 < Electronic dipole moment: 37 5.869131e-02 -7.186830e-02 -4.844076e-02 1.046720e-01 1.491785e-01 -1.826710e-01 -1.231242e-01 2.660498e-01 < Electronic dipole moment: 38 -4.218692e-02 -4.036528e-02 3.733197e-02 6.930200e-02 -1.072285e-01 -1.025983e-01 9.488841e-02 1.761482e-01 < Electronic dipole moment: 39 6.771028e-02 9.901593e-03 -1.192002e-02 6.946086e-02 1.721024e-01 2.516734e-02 -3.029767e-02 1.765519e-01 < Electronic dipole moment: 40 3.162469e-02 -2.921514e-02 5.446780e-04 4.305743e-02 8.038197e-02 -7.425749e-02 1.384434e-03 1.094411e-01 < Electronic dipole moment: 41 9.679336e-02 -8.882488e-03 1.108427e-02 9.783002e-02 2.460242e-01 -2.257704e-02 2.817340e-02 2.486592e-01 < Electronic dipole moment: 42 2.317597e-02 -1.183677e-02 3.223248e-03 2.622259e-02 5.890745e-02 -3.008608e-02 8.192681e-03 6.665118e-02 < Electronic dipole moment: 43 -5.833577e-02 -6.296522e-02 -1.937609e-02 8.799497e-02 -1.482748e-01 -1.600417e-01 -4.924913e-02 2.236609e-01 < Electronic dipole moment: 44 7.464986e-03 -9.880951e-02 -6.158050e-02 1.166671e-01 1.897410e-02 -2.511488e-01 -1.565220e-01 2.965382e-01 < Electronic dipole moment: 45 -9.665465e-02 -6.693844e-02 2.575816e-02 1.203593e-01 -2.456717e-01 -1.701406e-01 6.547072e-02 3.059229e-01 < Electronic dipole moment: 46 1.551283e-02 -1.572244e-02 -2.472026e-02 3.315017e-02 3.942969e-02 -3.996246e-02 -6.283263e-02 8.425935e-02 < Electronic dipole moment: 47 -2.831428e-02 -5.770495e-02 -1.282231e-02 6.554366e-02 -7.196772e-02 -1.466714e-01 -3.259106e-02 1.665954e-01 < Electronic dipole moment: 48 4.587997e-02 -3.459523e-02 -1.186532e-03 5.747355e-02 1.166153e-01 -8.793232e-02 -3.015864e-03 1.460832e-01 < Electronic dipole moment: 49 -2.996467e-02 -3.803378e-02 -8.593425e-03 4.917618e-02 -7.616260e-02 -9.667224e-02 -2.184231e-02 1.249934e-01 > Electronic dipole moment: 0 6.772239e+00 -1.564592e-01 -3.848654e-03 6.774047e+00 1.721332e+01 -3.976796e-01 -9.782304e-03 1.721791e+01 > Electronic dipole moment: 1 6.772241e+00 -1.564592e-01 -3.848646e-03 6.774049e+00 1.721332e+01 -3.976796e-01 -9.782283e-03 1.721792e+01 > Electronic dipole moment: 2 6.773182e+00 -1.564706e-01 -3.844917e-03 6.774990e+00 1.721571e+01 -3.977086e-01 -9.772807e-03 1.722031e+01 > Electronic dipole moment: 3 6.773222e+00 -1.564850e-01 -3.853945e-03 6.775031e+00 1.721582e+01 -3.977454e-01 -9.795753e-03 1.722041e+01 > Electronic dipole moment: 4 7.844688e+00 -1.694177e-01 4.333569e-04 7.846517e+00 1.993921e+01 -4.306169e-01 1.101484e-03 1.994386e+01 > Electronic dipole moment: 5 7.908476e+00 -1.884863e-01 -1.055021e-02 7.910729e+00 2.010135e+01 -4.790844e-01 -2.681597e-02 2.010707e+01 > Electronic dipole moment: 6 7.903071e+00 -1.892405e-01 -6.577748e-03 7.905339e+00 2.008761e+01 -4.810015e-01 -1.671897e-02 2.009337e+01 > Electronic dipole moment: 7 6.772706e+00 -1.564861e-01 -3.849004e-03 6.774515e+00 1.721451e+01 -3.977480e-01 -9.783195e-03 1.721910e+01 > Electronic dipole moment: 8 6.778790e+00 -1.568624e-01 -3.845143e-03 6.780606e+00 1.722997e+01 -3.987046e-01 -9.773381e-03 1.723458e+01 > Electronic dipole moment: 9 6.768415e+00 -1.593175e-01 -4.052727e-03 6.770291e+00 1.720360e+01 -4.049447e-01 -1.030101e-02 1.720837e+01 > Electronic dipole moment: 10 6.774928e+00 -1.565531e-01 -3.869990e-03 6.776737e+00 1.722015e+01 -3.979184e-01 -9.836536e-03 1.722475e+01 > Electronic dipole moment: 11 6.775270e+00 -1.565587e-01 -3.854133e-03 6.777079e+00 1.722102e+01 -3.979327e-01 -9.796232e-03 1.722562e+01 > Electronic dipole moment: 12 6.739239e+00 -1.641840e-01 -5.386333e-03 6.741240e+00 1.712944e+01 -4.173141e-01 -1.369070e-02 1.713453e+01 > Electronic dipole moment: 13 6.658671e+00 -5.172980e-01 -2.504533e-02 6.678781e+00 1.692466e+01 -1.314841e+00 -6.365889e-02 1.697577e+01 > Electronic dipole moment: 14 6.771515e+00 -1.588305e-01 -3.996495e-03 6.773379e+00 1.721148e+01 -4.037070e-01 -1.015808e-02 1.721621e+01 > Electronic dipole moment: 15 6.770718e+00 -1.647299e-01 -4.435828e-03 6.772723e+00 1.720945e+01 -4.187017e-01 -1.127475e-02 1.721455e+01 > Electronic dipole moment: 16 6.774863e+00 -1.591087e-01 -3.835486e-03 6.776732e+00 1.721999e+01 -4.044141e-01 -9.748835e-03 1.722474e+01 > Electronic dipole moment: 17 6.775629e+00 -1.607598e-01 -3.825899e-03 6.777537e+00 1.722194e+01 -4.086106e-01 -9.724467e-03 1.722678e+01 > Electronic dipole moment: 18 6.773664e+00 -1.566832e-01 -3.849664e-03 6.775477e+00 1.721694e+01 -3.982490e-01 -9.784873e-03 1.722155e+01 > Electronic dipole moment: 19 6.776068e+00 -1.623149e-01 -3.815518e-03 6.778012e+00 1.722305e+01 -4.125635e-01 -9.698082e-03 1.722799e+01 > Electronic dipole moment: 20 6.610811e+00 6.947588e-02 -9.292265e-03 6.611183e+00 1.680301e+01 1.765901e-01 -2.361859e-02 1.680395e+01 > Electronic dipole moment: 21 6.892751e+00 -5.383239e-01 -2.653608e-03 6.913742e+00 1.751963e+01 -1.368283e+00 -6.744801e-03 1.757298e+01 > Electronic dipole moment: 22 6.631979e+00 -1.359652e-01 -9.626437e-03 6.633379e+00 1.685681e+01 -3.455891e-01 -2.446797e-02 1.686037e+01 > Electronic dipole moment: 23 6.598195e+00 -5.834901e-01 -4.335124e-03 6.623945e+00 1.677094e+01 -1.483084e+00 -1.101879e-02 1.683639e+01 > Electronic dipole moment: 24 6.727299e+00 -2.527048e-01 -4.223785e-03 6.732045e+00 1.709909e+01 -6.423117e-01 -1.073579e-02 1.711116e+01 > Electronic dipole moment: 25 6.467215e+00 7.672825e-01 2.253006e-03 6.512573e+00 1.643803e+01 1.950238e+00 5.726572e-03 1.655331e+01 > Electronic dipole moment: 26 6.339347e+00 -1.668583e-01 -1.881660e-02 6.341571e+00 1.611302e+01 -4.241116e-01 -4.782704e-02 1.611867e+01 > Electronic dipole moment: 27 6.676455e+00 -1.918926e-01 -6.321986e-03 6.679215e+00 1.696986e+01 -4.877424e-01 -1.606889e-02 1.697688e+01 > Electronic dipole moment: 28 6.719532e+00 -1.783915e-01 -4.839821e-03 6.721902e+00 1.707935e+01 -4.534260e-01 -1.230160e-02 1.708537e+01 > Electronic dipole moment: 29 5.744808e+00 -5.141793e-01 -2.682834e-02 5.767835e+00 1.460185e+01 -1.306914e+00 -6.819085e-02 1.466038e+01 > Electronic dipole moment: 30 6.762998e+00 -1.599078e-01 -4.073124e-03 6.764889e+00 1.718983e+01 -4.064452e-01 -1.035285e-02 1.719464e+01 > Electronic dipole moment: 31 6.763989e+00 -1.595070e-01 -4.053026e-03 6.765871e+00 1.719235e+01 -4.054264e-01 -1.030177e-02 1.719713e+01 > Electronic dipole moment: 32 6.076321e+00 -6.424283e-01 -2.665175e-03 6.110188e+00 1.544447e+01 -1.632890e+00 -6.774201e-03 1.553055e+01 > Electronic dipole moment: 33 5.941805e+00 7.461628e-01 3.484812e-03 5.988474e+00 1.510257e+01 1.896557e+00 8.857511e-03 1.522119e+01 > Electronic dipole moment: 34 5.394462e+00 -5.715261e-01 -2.888798e-02 5.424730e+00 1.371136e+01 -1.452675e+00 -7.342594e-02 1.378829e+01 > Electronic dipole moment: 35 5.401583e+00 -5.717070e-01 -2.846509e-02 5.431829e+00 1.372946e+01 -1.453134e+00 -7.235107e-02 1.380633e+01 > Electronic dipole moment: 36 5.797530e+00 -6.621417e-01 -1.132192e-03 5.835220e+00 1.473586e+01 -1.682997e+00 -2.877747e-03 1.483165e+01 > Electronic dipole moment: 37 5.804713e+00 -6.641778e-01 -5.244005e-05 5.842587e+00 1.475411e+01 -1.688172e+00 -1.332894e-04 1.485038e+01 > Electronic dipole moment: 38 5.665417e+00 8.209361e-01 5.950083e-03 5.724589e+00 1.440006e+01 2.086612e+00 1.512360e-02 1.455046e+01 > Electronic dipole moment: 39 5.673874e+00 8.212712e-01 6.348387e-03 5.733007e+00 1.442155e+01 2.087464e+00 1.613599e-02 1.457185e+01 > Electronic dipole moment: 40 6.112131e+00 -5.415551e-01 -2.669203e-02 6.136134e+00 1.553549e+01 -1.376496e+00 -6.784438e-02 1.559650e+01 > Electronic dipole moment: 41 6.439099e+00 -6.558046e-01 -1.108688e-03 6.472409e+00 1.636656e+01 -1.666889e+00 -2.818004e-03 1.645123e+01 > Electronic dipole moment: 42 6.318032e+00 7.408958e-01 4.835399e-03 6.361327e+00 1.605884e+01 1.883170e+00 1.229036e-02 1.616888e+01 > Electronic dipole moment: 43 7.423798e+00 -1.625864e-01 3.242968e-03 7.425579e+00 1.886942e+01 -4.132535e-01 8.242805e-03 1.887394e+01 > Electronic dipole moment: 44 7.489823e+00 -1.740389e-01 -7.510126e-03 7.491848e+00 1.903723e+01 -4.423629e-01 -1.908884e-02 1.904238e+01 > Electronic dipole moment: 45 7.489796e+00 -1.750835e-01 -2.182328e-03 7.491842e+00 1.903717e+01 -4.450180e-01 -5.546925e-03 1.904237e+01 > Electronic dipole moment: 46 5.375723e+00 -3.207169e-01 -4.711075e-02 5.385487e+00 1.366373e+01 -8.151812e-01 -1.197436e-01 1.368855e+01 > Electronic dipole moment: 47 5.744180e+00 -5.800378e-01 -2.901026e-02 5.773464e+00 1.460025e+01 -1.474309e+00 -7.373673e-02 1.467469e+01 > Electronic dipole moment: 48 6.147525e+00 -6.743108e-01 -9.609694e-04 6.184396e+00 1.562545e+01 -1.713927e+00 -2.442541e-03 1.571917e+01 > Electronic dipole moment: 49 6.018204e+00 8.103513e-01 5.736292e-03 6.072519e+00 1.529675e+01 2.059708e+00 1.458020e-02 1.543481e+01 < Transition dipole moment: 0 -> 1 -1.337157e-01 -2.100726e-01 -7.242105e-02 2.593360e-01 -3.398714e-01 -5.339513e-01 -1.840760e-01 6.591666e-01 < Transition dipole moment: 0 -> 2 -3.073792e-02 -4.928706e-02 -1.306564e+00 1.307855e+00 -7.812803e-02 -1.252752e-01 -3.320956e+00 3.324237e+00 < Transition dipole moment: 0 -> 3 1.624670e-01 1.296163e+00 -6.161899e-02 1.307758e+00 4.129500e-01 3.294518e+00 -1.566199e-01 3.323989e+00 < Transition dipole moment: 0 -> 4 -4.555011e-03 -4.979235e-02 -8.573914e-02 9.925335e-02 -1.157768e-02 -1.265596e-01 -2.179272e-01 2.522769e-01 < Transition dipole moment: 0 -> 5 -1.590171e-02 1.018169e-02 1.051096e-02 2.161045e-02 -4.041813e-02 2.587929e-02 2.671620e-02 5.492830e-02 < Transition dipole moment: 0 -> 6 1.812061e-02 5.291638e-03 7.166195e-03 2.019189e-02 4.605801e-02 1.345000e-02 1.821465e-02 5.132267e-02 < Transition dipole moment: 0 -> 7 1.637783e+00 -2.183094e-01 -4.614676e-02 1.652914e+00 4.162831e+00 -5.548873e-01 -1.172934e-01 4.201288e+00 < Transition dipole moment: 0 -> 8 1.833032e-02 -2.548888e-02 5.831538e-01 5.839984e-01 4.659104e-02 -6.478629e-02 1.482230e+00 1.484376e+00 < Transition dipole moment: 0 -> 9 2.930505e-02 1.108092e-01 6.341001e-01 6.443760e-01 7.448602e-02 2.816490e-01 1.611722e+00 1.637841e+00 < Transition dipole moment: 0 -> 10 -9.863360e-02 -7.836847e-01 5.965116e-02 7.921165e-01 -2.507016e-01 -1.991928e+00 1.516182e-01 2.013360e+00 < Transition dipole moment: 0 -> 11 2.079879e-02 3.472091e-01 -4.733740e-02 3.510379e-01 5.286526e-02 8.825178e-01 -1.203197e-01 8.922495e-01 < Transition dipole moment: 0 -> 12 9.132876e-03 4.693789e-02 3.982324e-01 4.010930e-01 2.321346e-02 1.193042e-01 1.012206e+00 1.019477e+00 < Transition dipole moment: 0 -> 13 7.467344e-04 7.852535e-03 -6.056599e-02 6.107748e-02 1.898010e-03 1.995916e-02 -1.539434e-01 1.552435e-01 < Transition dipole moment: 0 -> 14 -5.877237e-03 2.031916e-02 -8.193210e-03 2.268345e-02 -1.493845e-02 5.164617e-02 -2.082507e-02 5.765560e-02 < Transition dipole moment: 0 -> 15 -2.891570e-03 -1.988020e-04 9.727478e-03 1.015010e-02 -7.349640e-03 -5.053044e-04 2.472479e-02 2.579899e-02 < Transition dipole moment: 0 -> 16 7.797441e-03 -5.588553e-02 -9.824431e-02 1.132958e-01 1.981912e-02 -1.420469e-01 -2.497122e-01 2.879693e-01 < Transition dipole moment: 0 -> 17 1.566631e-02 -2.714136e-02 -6.098324e-01 6.106370e-01 3.981981e-02 -6.898646e-02 -1.550040e+00 1.552085e+00 < Transition dipole moment: 0 -> 18 3.687210e-02 -6.816157e-01 5.053721e-02 6.844805e-01 9.371956e-02 -1.732495e+00 1.284528e-01 1.739776e+00 < Transition dipole moment: 0 -> 19 -9.233652e-03 -4.023312e-02 -3.701096e-02 5.544164e-02 -2.346961e-02 -1.022624e-01 -9.407250e-02 1.409186e-01 < Transition dipole moment: 0 -> 20 -1.355375e-01 -1.748843e-02 -2.227211e-02 1.384641e-01 -3.445020e-01 -4.445117e-02 -5.661008e-02 3.519407e-01 < Transition dipole moment: 0 -> 21 3.680926e-01 9.568858e-02 1.497443e-02 3.806215e-01 9.355983e-01 2.432161e-01 3.806122e-02 9.674435e-01 < Transition dipole moment: 0 -> 22 -1.032950e-02 -6.827915e-03 -8.255036e-03 1.488169e-02 -2.625497e-02 -1.735483e-02 -2.098221e-02 3.782548e-02 < Transition dipole moment: 0 -> 23 -1.292907e-02 3.128356e-03 -2.502502e-03 1.353551e-02 -3.286243e-02 7.951489e-03 -6.360726e-03 3.440384e-02 < Transition dipole moment: 0 -> 24 -4.812063e-03 3.788869e-02 7.291599e-01 7.301594e-01 -1.223105e-02 9.630346e-02 1.853340e+00 1.855881e+00 < Transition dipole moment: 0 -> 25 -1.437146e-03 2.742435e-02 -7.450600e-02 7.940595e-02 -3.652862e-03 6.970576e-02 -1.893754e-01 2.018298e-01 < Transition dipole moment: 0 -> 26 -1.579666e-04 6.799688e-01 -9.086958e-03 6.800296e-01 -4.015111e-04 1.728309e+00 -2.309675e-02 1.728463e+00 < Transition dipole moment: 0 -> 27 -9.397279e-04 5.803254e-02 2.440405e-03 5.809143e-02 -2.388551e-03 1.475040e-01 6.202891e-03 1.476537e-01 < Transition dipole moment: 0 -> 28 -1.207049e-03 -2.445084e-02 3.032669e-02 3.897446e-02 -3.068012e-03 -6.214786e-02 7.708276e-02 9.906322e-02 < Transition dipole moment: 0 -> 29 3.589026e-03 -4.525806e-02 7.205495e-03 4.596838e-02 9.122397e-03 -1.150345e-01 1.831455e-02 1.168400e-01 < Transition dipole moment: 0 -> 30 1.443889e-03 -1.860035e-02 -3.000231e-02 3.532982e-02 3.670000e-03 -4.727739e-02 -7.625827e-02 8.979947e-02 < Transition dipole moment: 0 -> 31 5.080623e-02 -3.931659e-02 1.228595e-02 6.540652e-02 1.291366e-01 -9.993283e-02 3.122778e-02 1.662468e-01 < Transition dipole moment: 0 -> 32 2.581270e-02 -2.140012e-02 1.883885e-02 3.845988e-02 6.560934e-02 -5.439369e-02 4.788358e-02 9.775529e-02 < Transition dipole moment: 0 -> 33 -1.642929e-03 -3.442166e-02 8.591455e-02 9.256814e-02 -4.175910e-03 -8.749116e-02 2.183730e-01 2.352848e-01 < Transition dipole moment: 0 -> 34 4.454685e-03 1.483291e-01 -3.867604e-01 4.142523e-01 1.132268e-02 3.770151e-01 -9.830470e-01 1.052925e+00 < Transition dipole moment: 0 -> 35 -9.448477e-03 -4.004980e-01 -1.372229e-01 4.234596e-01 -2.401564e-02 -1.017965e+00 -3.487858e-01 1.076327e+00 < Transition dipole moment: 0 -> 36 -3.922836e-02 -8.607791e-04 -1.266933e-03 3.925825e-02 -9.970856e-02 -2.187883e-03 -3.220222e-03 9.978453e-02 < Transition dipole moment: 0 -> 37 1.133583e+00 -1.797229e-02 -3.854818e-04 1.133726e+00 2.881282e+00 -4.568102e-02 -9.797973e-04 2.881644e+00 < Transition dipole moment: 0 -> 38 -9.000856e-02 3.504512e-03 1.003703e-02 9.063423e-02 -2.287790e-01 8.907584e-03 2.551159e-02 2.303693e-01 < Transition dipole moment: 0 -> 39 -6.759603e-02 4.330825e-03 1.931461e-03 6.776215e-02 -1.718120e-01 1.100786e-02 4.909286e-03 1.722342e-01 < Transition dipole moment: 0 -> 40 -5.093711e-03 4.560140e-03 1.934585e-03 7.105166e-03 -1.294692e-02 1.159072e-02 4.917226e-03 1.805954e-02 < Transition dipole moment: 0 -> 41 1.999250e-02 -1.515325e-03 -7.302931e-02 7.573161e-02 5.081587e-02 -3.851572e-03 -1.856220e-01 1.924906e-01 < Transition dipole moment: 0 -> 42 6.253676e-02 -8.615177e-02 2.708126e-03 1.064909e-01 1.589526e-01 -2.189760e-01 6.883370e-03 2.706729e-01 < Transition dipole moment: 0 -> 43 1.151328e+00 -1.244592e-02 3.549535e-03 1.151401e+00 2.926385e+00 -3.163437e-02 9.022019e-03 2.926570e+00 < Transition dipole moment: 0 -> 44 1.803903e-02 3.355076e-04 -1.135090e-02 2.131577e-02 4.585064e-02 8.527754e-04 -2.885112e-02 5.417929e-02 < Transition dipole moment: 0 -> 45 -7.103707e-02 -3.194944e-02 -3.060477e-01 3.158041e-01 -1.805583e-01 -8.120738e-02 -7.778957e-01 8.026940e-01 < Transition dipole moment: 0 -> 46 -2.886568e-01 -2.793729e-01 3.254074e-02 4.030271e-01 -7.336925e-01 -7.100953e-01 8.271034e-02 1.024393e+00 < Transition dipole moment: 0 -> 47 -8.009710e-01 9.623649e-02 1.159352e-02 8.068149e-01 -2.035866e+00 2.446088e-01 2.946780e-02 2.050719e+00 < Transition dipole moment: 0 -> 48 -5.720680e-04 -6.386242e-03 -1.087836e-02 1.262735e-02 -1.454052e-03 -1.623221e-02 -2.765003e-02 3.209553e-02 < Transition dipole moment: 0 -> 49 -2.751230e-03 5.705260e-03 -4.732294e-03 7.906571e-03 -6.992930e-03 1.450133e-02 -1.202829e-02 2.009650e-02 > Transition dipole moment: 0 -> 1 -1.513623e-03 2.558680e-05 -1.546857e-06 1.513840e-03 -3.847248e-03 6.503516e-05 -3.931719e-06 3.847799e-03 > Transition dipole moment: 0 -> 2 -3.277850e-02 5.093320e-04 -2.593274e-04 3.278349e-02 -8.331467e-02 1.294593e-03 -6.591448e-04 8.332733e-02 > Transition dipole moment: 0 -> 3 -1.009504e-02 -8.874364e-05 -3.998340e-03 1.085838e-02 -2.565904e-02 -2.255639e-04 -1.016277e-02 2.759926e-02 > Transition dipole moment: 0 -> 4 -1.109161e+00 1.934882e-02 -4.657855e-03 1.109339e+00 -2.819206e+00 4.917980e-02 -1.183909e-02 2.819659e+00 > Transition dipole moment: 0 -> 5 4.468383e-02 -8.427509e-02 -1.324498e-01 1.632234e-01 1.135750e-01 -2.142060e-01 -3.366539e-01 4.148727e-01 > Transition dipole moment: 0 -> 6 3.989390e-02 -1.370643e-01 7.482087e-02 1.611717e-01 1.014002e-01 -3.483828e-01 1.901757e-01 4.096576e-01 > Transition dipole moment: 0 -> 7 -2.601460e-02 5.491680e-04 -1.323968e-03 2.605406e-02 -6.612254e-02 1.395846e-03 -3.365192e-03 6.622283e-02 > Transition dipole moment: 0 -> 8 -1.016896e-01 9.376286e-04 8.202544e-04 1.016973e-01 -2.584693e-01 2.383215e-03 2.084879e-03 2.584887e-01 > Transition dipole moment: 0 -> 9 3.747765e-02 1.157871e-04 -9.702527e-04 3.749038e-02 9.525869e-02 2.943014e-04 -2.466137e-03 9.529107e-02 > Transition dipole moment: 0 -> 10 1.149616e-03 -2.066987e-03 -9.936273e-03 1.021389e-02 2.922034e-03 -5.253758e-03 -2.525549e-02 2.596113e-02 > Transition dipole moment: 0 -> 11 4.696921e-03 -7.243209e-03 2.968178e-03 9.128813e-03 1.193839e-02 -1.841040e-02 7.544358e-03 2.320313e-02 > Transition dipole moment: 0 -> 12 -1.874917e-03 -2.459429e-03 -4.442982e-02 4.453732e-02 -4.765565e-03 -6.251246e-03 -1.129294e-01 1.132026e-01 > Transition dipole moment: 0 -> 13 1.312345e-01 6.619821e-01 -2.686417e-02 6.753995e-01 3.335648e-01 1.682591e+00 -6.828193e-02 1.716695e+00 > Transition dipole moment: 0 -> 14 3.253351e-03 6.077499e-02 -6.379719e-03 6.119546e-02 8.269194e-03 1.544747e-01 -1.621563e-02 1.555434e-01 > Transition dipole moment: 0 -> 15 -5.724719e-03 1.314761e-01 -2.803579e-03 1.316305e-01 -1.455079e-02 3.341790e-01 -7.125989e-03 3.345715e-01 > Transition dipole moment: 0 -> 16 2.051076e-02 -8.916101e-03 2.168122e-02 3.114905e-02 5.213317e-02 -2.266247e-02 5.510817e-02 7.917301e-02 > Transition dipole moment: 0 -> 17 -2.954774e-02 8.912083e-03 2.988719e-02 4.296205e-02 -7.510287e-02 2.265226e-02 7.596567e-02 1.091987e-01 > Transition dipole moment: 0 -> 18 1.067082e-02 -4.186579e-03 7.463011e-03 1.367810e-02 2.712253e-02 -1.064123e-02 1.896909e-02 3.476627e-02 > Transition dipole moment: 0 -> 19 1.256870e-02 -7.535589e-03 2.852973e-02 3.207339e-02 3.194645e-02 -1.915356e-02 7.251535e-02 8.152245e-02 > Transition dipole moment: 0 -> 20 -1.284675e-01 2.527781e-01 -9.938813e-02 3.004641e-01 -3.265320e-01 6.424979e-01 -2.526195e-01 7.637037e-01 > Transition dipole moment: 0 -> 21 -7.445658e-02 1.006137e-01 2.518465e-01 2.812357e-01 -1.892498e-01 2.557345e-01 6.401300e-01 7.148301e-01 > Transition dipole moment: 0 -> 22 4.361174e-01 -1.060279e-01 -8.364702e-03 4.488989e-01 1.108500e+00 -2.694961e-01 -2.126096e-02 1.140988e+00 > Transition dipole moment: 0 -> 23 1.702548e-03 -2.957266e-03 1.258600e-01 1.259062e-01 4.327446e-03 -7.516622e-03 3.199042e-01 3.200218e-01 > Transition dipole moment: 0 -> 24 -2.147090e-02 4.020133e-03 8.082909e-02 8.372875e-02 -5.457360e-02 1.021816e-02 2.054471e-01 2.128173e-01 > Transition dipole moment: 0 -> 25 1.282985e-02 -8.855477e-02 -4.869266e-03 8.961173e-02 3.261023e-02 -2.250838e-01 -1.237644e-02 2.277703e-01 > Transition dipole moment: 0 -> 26 2.940891e-01 -1.220169e-01 -9.773731e-03 3.185468e-01 7.475000e-01 -3.101362e-01 -2.484235e-02 8.096653e-01 > Transition dipole moment: 0 -> 27 6.666418e-02 1.930000e-02 1.929933e-03 6.942858e-02 1.694435e-01 4.905572e-02 4.905401e-03 1.764699e-01 > Transition dipole moment: 0 -> 28 4.140630e-03 -3.219368e-03 -8.172850e-02 8.189662e-02 1.052443e-02 -8.182818e-03 -2.077332e-01 2.081605e-01 > Transition dipole moment: 0 -> 29 3.146007e-01 -1.230698e-02 4.799488e-03 3.148779e-01 7.996353e-01 -3.128123e-02 1.219908e-02 8.003399e-01 > Transition dipole moment: 0 -> 30 3.394332e-02 -3.969859e-03 -5.044838e-03 3.454503e-02 8.627534e-02 -1.009038e-02 -1.282270e-02 8.780473e-02 > Transition dipole moment: 0 -> 31 3.195489e-02 -2.593862e-03 6.280650e-03 3.266940e-02 8.122125e-02 -6.592941e-03 1.596382e-02 8.303735e-02 > Transition dipole moment: 0 -> 32 -6.072359e-03 1.086476e-04 8.119265e-02 8.141948e-02 -1.543440e-02 2.761548e-04 2.063712e-01 2.069477e-01 > Transition dipole moment: 0 -> 33 6.722702e-02 -6.986691e-02 -6.039105e-04 9.695990e-02 1.708741e-01 -1.775840e-01 -1.534988e-03 2.464475e-01 > Transition dipole moment: 0 -> 34 -5.029185e-04 5.212382e-03 -1.224217e-01 1.225337e-01 -1.278291e-03 1.324855e-02 -3.111650e-01 3.114496e-01 > Transition dipole moment: 0 -> 35 1.898517e-02 3.778666e-02 2.257171e-02 4.793486e-02 4.825550e-02 9.604413e-02 5.737157e-02 1.218383e-01 > Transition dipole moment: 0 -> 36 -6.952073e-02 -2.875791e-02 4.433735e-03 7.536450e-02 -1.767041e-01 -7.309534e-02 1.126943e-02 1.915575e-01 > Transition dipole moment: 0 -> 37 1.876986e-02 6.910946e-03 1.495958e-02 2.497715e-02 4.770825e-02 1.756588e-02 3.802348e-02 6.348560e-02 > Transition dipole moment: 0 -> 38 -7.165318e-03 3.218461e-03 4.372571e-03 8.989975e-03 -1.821242e-02 8.180513e-03 1.111397e-02 2.285024e-02 > Transition dipole moment: 0 -> 39 -3.143124e-02 1.851682e-02 -1.605903e-04 3.648042e-02 -7.989025e-02 4.706508e-02 -4.081798e-04 9.272401e-02 > Transition dipole moment: 0 -> 40 -6.745022e-01 -5.104489e-02 7.220849e-03 6.764695e-01 -1.714414e+00 -1.297432e-01 1.835357e-02 1.719414e+00 > Transition dipole moment: 0 -> 41 1.794221e-02 -1.318196e-03 -2.068115e-01 2.075925e-01 4.560455e-02 -3.350521e-03 -5.256625e-01 5.276477e-01 > Transition dipole moment: 0 -> 42 -2.423099e-01 3.052518e-01 -6.878676e-04 3.897348e-01 -6.158905e-01 7.758729e-01 -1.748385e-03 9.906073e-01 > Transition dipole moment: 0 -> 43 3.938416e-01 -1.852120e-02 -5.355830e-03 3.943133e-01 1.001046e+00 -4.707621e-02 -1.361316e-02 1.002245e+00 > Transition dipole moment: 0 -> 44 -3.787427e-03 2.723343e-02 1.485664e-01 1.510893e-01 -9.626682e-03 6.922049e-02 3.776182e-01 3.840308e-01 > Transition dipole moment: 0 -> 45 -9.265072e-03 1.481941e-01 -3.760574e-02 1.531715e-01 -2.354947e-02 3.766718e-01 -9.558428e-02 3.893233e-01 > Transition dipole moment: 0 -> 46 1.393462e-02 1.521258e-02 5.043975e-01 5.048192e-01 3.541829e-02 3.866653e-02 1.282051e+00 1.283123e+00 > Transition dipole moment: 0 -> 47 -4.298630e-01 -3.876905e-02 2.818102e-03 4.316169e-01 -1.092603e+00 -9.854112e-02 7.162902e-03 1.097061e+00 > Transition dipole moment: 0 -> 48 1.127218e-02 -7.941422e-04 -1.481988e-01 1.486290e-01 2.865104e-02 -2.018508e-03 -3.766839e-01 3.777773e-01 > Transition dipole moment: 0 -> 49 -1.226867e-01 2.085569e-01 -2.361874e-03 2.419785e-01 -3.118387e-01 5.300989e-01 -6.003286e-03 6.150482e-01 < Core kinetic: 1.356307e-06 3.690729e-05 < Core repulsion: 2.185253e+01 5.946423e+02 > Core kinetic: 2.088166e-03 5.682234e-02 > Core repulsion: 2.184953e+01 5.945607e+02 < (inc. core rep.): -1.202047e+01 -3.270963e+02 < Total: -1.202047e+01 -3.270963e+02 < Error: -1.381869e-07 -3.760288e-06 > (inc. core rep.): 3.812190e+00 1.037358e+02 > Total: 3.814278e+00 1.037926e+02 > Error: 1.648040e-03 4.484581e-02 < Atom coordinates: 0 C 4.190874e-06 3.779228e-02 -2.719604e-07 2.217715e-06 1.999882e-02 -1.439153e-07 < Atom coordinates: 1 C 2.822868e+00 -2.834451e-02 3.779516e-03 1.493798e+00 -1.499927e-02 2.000034e-03 < Atom coordinates: 2 H -6.614174e-01 1.967409e+00 1.889012e-03 -3.500070e-01 1.041108e+00 9.996222e-04 < Atom coordinates: 3 H -6.956151e-01 -9.835981e-01 -1.738542e+00 -3.681036e-01 -5.204977e-01 -9.199968e-01 < Atom coordinates: 4 H -6.992069e-01 -9.841676e-01 1.703774e+00 -3.700043e-01 -5.207990e-01 9.015983e-01 < Atom coordinates: 5 H 3.499594e+00 9.826569e-01 -1.702077e+00 1.851905e+00 5.199997e-01 -9.007004e-01 < Atom coordinates: 6 H 3.458211e+00 9.902160e-01 1.719652e+00 1.830006e+00 5.239997e-01 9.100005e-01 < Atom coordinates: 7 H 3.514901e+00 -1.965514e+00 4.055315e-08 1.860006e+00 -1.040105e+00 2.145980e-08 > Atom coordinates: 0 C -1.222011e-06 3.779804e-02 -1.336058e-07 -6.466602e-07 2.000186e-02 -7.070113e-08 > Atom coordinates: 1 C 2.822898e+00 -2.834729e-02 3.779429e-03 1.493813e+00 -1.500074e-02 1.999988e-03 > Atom coordinates: 2 H -6.617529e-01 1.967820e+00 1.887868e-03 -3.501845e-01 1.041326e+00 9.990168e-04 > Atom coordinates: 3 H -6.959667e-01 -9.838281e-01 -1.738881e+00 -3.682897e-01 -5.206194e-01 -9.201761e-01 > Atom coordinates: 4 H -6.995633e-01 -9.844026e-01 1.704110e+00 -3.701930e-01 -5.209234e-01 9.017762e-01 > Atom coordinates: 5 H 3.499848e+00 9.829958e-01 -1.702642e+00 1.852040e+00 5.201790e-01 -9.009991e-01 > Atom coordinates: 6 H 3.458451e+00 9.905570e-01 1.720220e+00 1.830133e+00 5.241802e-01 9.103013e-01 > Atom coordinates: 7 H 3.515160e+00 -1.966176e+00 -5.903849e-07 1.860143e+00 -1.040455e+00 -3.124182e-07 < Atom momenta: 0 C 1.065190e-03 -5.691132e-04 -6.914075e-05 8.875555e-02 -4.742061e-02 -5.761063e-03 < Atom momenta: 1 C -1.153311e-03 3.515904e-04 1.631138e-05 -9.609816e-02 2.929581e-02 1.359124e-03 < Atom momenta: 2 H -2.814232e-04 3.214702e-04 -1.521322e-05 -2.344922e-02 2.678608e-02 -1.267622e-03 < Atom momenta: 3 H -1.470006e-04 9.399059e-05 1.305977e-04 -1.224863e-02 7.831642e-03 1.088189e-02 < Atom momenta: 4 H -1.746902e-04 3.852569e-05 -6.793894e-05 -1.455583e-02 3.210102e-03 -5.660923e-03 < Atom momenta: 5 H 2.122381e-04 -1.406628e-05 -1.740512e-05 1.768446e-02 -1.172054e-03 -1.450259e-03 < Atom momenta: 6 H 2.552340e-04 -1.150869e-05 2.192803e-05 2.126704e-02 -9.589462e-04 1.827124e-03 < Atom momenta: 7 H 2.237635e-04 -2.108887e-04 8.608928e-07 1.864480e-02 -1.757202e-02 7.173277e-05 > Atom momenta: 0 C -3.084000e-04 8.947051e-04 -3.385537e-05 -2.569702e-02 7.455013e-02 -2.820954e-03 > Atom momenta: 1 C 6.414934e-03 -3.550089e-04 -5.994579e-06 5.345159e-01 -2.958065e-02 -4.994904e-04 > Atom momenta: 2 H -7.435224e-03 9.090419e-03 -3.957883e-05 -6.195303e-01 7.574472e-01 -3.297854e-03 > Atom momenta: 3 H -7.643111e-03 -4.810022e-03 -7.095353e-03 -6.368522e-01 -4.007888e-01 -5.912110e-01 > Atom momenta: 4 H -7.774049e-03 -4.971475e-03 7.097413e-03 -6.477624e-01 -4.142417e-01 5.913826e-01 > Atom momenta: 5 H 5.620557e-03 7.209500e-03 -1.205011e-02 4.683255e-01 6.007221e-01 -1.004060e+00 > Atom momenta: 6 H 5.373330e-03 7.257829e-03 1.214008e-02 4.477256e-01 6.047491e-01 1.011556e+00 > Atom momenta: 7 H 5.751963e-03 -1.431595e-02 -1.260342e-05 4.792748e-01 -1.192857e+00 -1.050163e-03 < Energy of MO: 0 occ -1.296593e+00 -3.528237e+01 < Energy of MO: 1 occ -8.489827e-01 -2.310218e+01 < Energy of MO: 2 occ -5.677470e-01 -1.544931e+01 < Energy of MO: 3 occ -5.624188e-01 -1.530432e+01 < Energy of MO: 4 occ -4.997285e-01 -1.359841e+01 < Energy of MO: 5 occ -4.380984e-01 -1.192136e+01 < Energy of MO: 6 occ -4.317480e-01 -1.174856e+01 < Energy of MO: 7 unocc 1.407276e-01 3.829422e+00 < Energy of MO: 8 unocc 1.509291e-01 4.107022e+00 < Energy of MO: 9 unocc 1.615447e-01 4.395891e+00 < Energy of MO: 10 unocc 1.659129e-01 4.514756e+00 < Energy of MO: 11 unocc 1.793012e-01 4.879073e+00 < Energy of MO: 12 unocc 1.903699e-01 5.180269e+00 < Energy of MO: 13 unocc 1.963564e-01 5.343173e+00 > Energy of MO: 0 occ -3.524628e+00 -9.591077e+01 > Energy of MO: 1 occ -3.074288e+00 -8.365630e+01 > Energy of MO: 2 occ -2.774713e+00 -7.550438e+01 > Energy of MO: 3 occ -2.772853e+00 -7.545378e+01 > Energy of MO: 4 occ -2.678578e+00 -7.288841e+01 > Energy of MO: 5 occ -2.613329e+00 -7.111287e+01 > Energy of MO: 6 occ -2.552785e+00 -6.946537e+01 > Energy of MO: 7 unocc -2.489543e+00 -6.774444e+01 > Energy of MO: 8 unocc -2.455571e+00 -6.682001e+01 > Energy of MO: 9 unocc -2.453642e+00 -6.676753e+01 > Energy of MO: 10 unocc -2.402151e+00 -6.536639e+01 > Energy of MO: 11 unocc -2.052532e+00 -5.585269e+01 > Energy of MO: 12 unocc -1.983975e+00 -5.398713e+01 > Energy of MO: 13 unocc -1.964941e+00 -5.346920e+01 < Electronic energy(SCF): -1.229907e+01 -3.346774e+02 > Electronic energy(SCF): 3.853393e+00 1.048570e+02 < Core repulsion energy: 2.185245e+01 5.946402e+02 > Core repulsion energy: 2.184046e+01 5.943140e+02 < Total Dipole moment(SCF): -1.962932e-02 -3.371912e-02 -1.469213e-02 4.169110e-02 -4.989277e-02 -8.570546e-02 -3.734369e-02 1.059682e-01 > Total Dipole moment(SCF): 6.750989e+00 -1.680666e-01 -1.799740e-02 6.753104e+00 1.715931e+01 -4.271829e-01 -4.574484e-02 1.716468e+01 < Electronic Dipole moment(SCF): 8.046605e-03 -2.241064e-02 -5.543179e-04 2.381789e-02 2.045244e-02 -5.696219e-02 -1.408936e-03 6.053906e-02 > Electronic Dipole moment(SCF): 6.779437e+00 -1.566638e-01 -3.857966e-03 6.781248e+00 1.723161e+01 -3.981997e-01 -9.805973e-03 1.723622e+01 < Core Dipole moment: -2.767593e-02 -1.130847e-02 -1.413782e-02 3.307138e-02 -7.034521e-02 -2.874327e-02 -3.593475e-02 8.405909e-02 > Core Dipole moment: -2.844803e-02 -1.140285e-02 -1.413943e-02 3.375262e-02 -7.230769e-02 -2.898316e-02 -3.593886e-02 8.579061e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.698904e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.685629e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.258056e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.741111e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.820119e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.838201e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.849340e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.338510e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -7.630715e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.547220e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Excitation energies: 1 2.785955e-01 7.581029e+00 -6.391876e-01 (6 -> 9) < Excitation energies: 2 2.791892e-01 7.597184e+00 9.099833e-01 (6 -> 7) < Excitation energies: 3 2.837478e-01 7.721232e+00 9.016581e-01 (5 -> 7) < Excitation energies: 4 2.901079e-01 7.894302e+00 8.681948e-01 (6 -> 8) < Excitation energies: 5 2.945416e-01 8.014950e+00 8.256471e-01 (5 -> 8) < Excitation energies: 6 3.063565e-01 8.336451e+00 5.971271e-01 (5 -> 13) < Excitation energies: 7 3.213057e-01 8.743244e+00 9.390023e-01 (4 -> 7) < Excitation energies: 8 3.312448e-01 9.013702e+00 7.350255e-01 (6 -> 10) < Excitation energies: 9 3.371254e-01 9.173722e+00 7.242567e-01 (6 -> 11) < Excitation energies: 10 3.403770e-01 9.262204e+00 8.912991e-01 (5 -> 11) < Excitation energies: 11 3.507089e-01 9.543352e+00 6.573225e-01 (5 -> 10) < Excitation energies: 12 3.544670e-01 9.645615e+00 -6.197169e-01 (5 -> 9) < Excitation energies: 13 3.573174e-01 9.723180e+00 7.045491e-01 (5 -> 12) < Excitation energies: 14 3.660165e-01 9.959895e+00 6.200602e-01 (6 -> 12) < Excitation energies: 15 3.672441e-01 9.993300e+00 6.639043e-01 (6 -> 13) < Excitation energies: 16 3.991745e-01 1.086218e+01 9.032159e-01 (4 -> 8) < Excitation energies: 17 4.017447e-01 1.093212e+01 9.525156e-01 (4 -> 9) < Excitation energies: 18 4.075177e-01 1.108921e+01 9.358561e-01 (4 -> 10) < Excitation energies: 19 4.146052e-01 1.128207e+01 9.606296e-01 (4 -> 12) < Excitation energies: 20 4.178552e-01 1.137051e+01 8.654031e-01 (4 -> 13) < Excitation energies: 21 4.189959e-01 1.140155e+01 8.256693e-01 (4 -> 11) < Excitation energies: 22 4.282025e-01 1.165208e+01 8.721472e-01 (3 -> 7) < Excitation energies: 23 4.341280e-01 1.181332e+01 8.509336e-01 (2 -> 7) < Excitation energies: 24 4.744132e-01 1.290954e+01 8.918934e-01 (3 -> 8) < Excitation energies: 25 4.770075e-01 1.298014e+01 8.698569e-01 (3 -> 9) < Excitation energies: 26 4.806726e-01 1.307987e+01 8.767526e-01 (2 -> 8) < Excitation energies: 27 4.827428e-01 1.313620e+01 8.722425e-01 (3 -> 10) < Excitation energies: 28 4.852602e-01 1.320471e+01 8.754107e-01 (2 -> 9) < Excitation energies: 29 4.895332e-01 1.332098e+01 8.844653e-01 (2 -> 10) < Excitation energies: 30 4.944585e-01 1.345501e+01 -8.751217e-01 (3 -> 11) < Excitation energies: 31 4.970300e-01 1.352498e+01 7.246946e-01 (3 -> 12) < Excitation energies: 32 4.978495e-01 1.354728e+01 8.230401e-01 (2 -> 11) < Excitation energies: 33 5.073125e-01 1.380479e+01 -7.407293e-01 (2 -> 12) < Excitation energies: 34 5.152397e-01 1.402050e+01 7.102224e-01 (3 -> 13) < Excitation energies: 35 5.155246e-01 1.402825e+01 -7.852006e-01 (2 -> 13) < Excitation energies: 36 7.254023e-01 1.973936e+01 9.894185e-01 (1 -> 7) < Excitation energies: 37 7.454603e-01 2.028517e+01 9.789479e-01 (1 -> 8) < Excitation energies: 38 7.498451e-01 2.040449e+01 9.842724e-01 (1 -> 9) < Excitation energies: 39 7.531028e-01 2.049313e+01 9.709114e-01 (1 -> 10) < Excitation energies: 40 7.742337e-01 2.106814e+01 9.737296e-01 (1 -> 11) < Excitation energies: 41 7.770376e-01 2.114444e+01 9.848220e-01 (1 -> 12) < Excitation energies: 42 7.811180e-01 2.125547e+01 9.831526e-01 (1 -> 13) < Excitation energies: 43 1.131946e+00 3.080208e+01 9.018982e-01 (0 -> 7) < Excitation energies: 44 1.188850e+00 3.235051e+01 9.883730e-01 (0 -> 8) < Excitation energies: 45 1.193231e+00 3.246973e+01 9.914941e-01 (0 -> 9) < Excitation energies: 46 1.196976e+00 3.257162e+01 9.813553e-01 (0 -> 10) < Excitation energies: 47 1.206726e+00 3.283694e+01 9.124964e-01 (0 -> 11) < Excitation energies: 48 1.218154e+00 3.314792e+01 9.936664e-01 (0 -> 12) < Excitation energies: 49 1.223475e+00 3.329272e+01 9.936156e-01 (0 -> 13) > Excitation energies: 1 -5.241510e-02 -1.426299e+00 1.333425e-03 (6 -> 7) > Excitation energies: 2 -3.445763e-02 -9.376474e-01 2.916108e-02 (6 -> 7) > Excitation energies: 3 -1.911223e-02 -5.200745e-01 2.835788e-02 (6 -> 8) > Excitation energies: 4 2.713726e-02 7.384484e-01 9.775259e-01 (6 -> 7) > Excitation energies: 5 5.893592e-02 1.603741e+00 9.286713e-01 (6 -> 8) > Excitation energies: 6 6.004301e-02 1.633867e+00 9.289633e-01 (6 -> 9) > Excitation energies: 7 9.505207e-02 2.586519e+00 1.981507e-02 (6 -> 7) > Excitation energies: 8 9.776149e-02 2.660247e+00 7.628563e-02 (6 -> 7) > Excitation energies: 9 1.590064e-01 4.326818e+00 8.517849e-02 (6 -> 11) > Excitation energies: 10 2.087495e-01 5.680409e+00 4.689137e-02 (6 -> 8) > Excitation energies: 11 2.102940e-01 5.722436e+00 4.871532e-02 (6 -> 9) > Excitation energies: 12 2.126623e-01 5.786881e+00 1.807531e-01 (6 -> 10) > Excitation energies: 13 2.672780e-01 7.273062e+00 9.296599e-01 (5 -> 11) > Excitation energies: 14 2.802001e-01 7.624692e+00 7.885346e-02 (5 -> 11) > Excitation energies: 15 2.832130e-01 7.706679e+00 1.606050e-01 (5 -> 11) > Excitation energies: 16 3.159267e-01 8.596872e+00 7.119978e-02 (5 -> 12) > Excitation energies: 17 3.178004e-01 8.647857e+00 9.256882e-02 (5 -> 12) > Excitation energies: 18 3.178575e-01 8.649412e+00 2.960114e-02 (5 -> 12) > Excitation energies: 19 3.197335e-01 8.700462e+00 1.017292e-01 (5 -> 12) > Excitation energies: 20 3.218593e-01 8.758309e+00 6.440626e-01 (5 -> 13) > Excitation energies: 21 3.225277e-01 8.776496e+00 8.752483e-01 (5 -> 12) > Excitation energies: 22 3.481630e-01 9.474073e+00 4.837602e-01 (6 -> 11) > Excitation energies: 23 3.686018e-01 1.003025e+01 8.651233e-01 (6 -> 12) > Excitation energies: 24 3.693478e-01 1.005055e+01 3.114764e-01 (6 -> 12) > Excitation energies: 25 3.869358e-01 1.052914e+01 8.888578e-01 (6 -> 13) > Excitation energies: 26 4.212949e-01 1.146411e+01 6.020928e-01 (6 -> 11) > Excitation energies: 27 5.119170e-01 1.393008e+01 2.762875e-01 (4 -> 11) > Excitation energies: 28 5.552142e-01 1.510827e+01 1.436941e-01 (4 -> 10) > Excitation energies: 29 5.780288e-01 1.572909e+01 9.248287e-01 (4 -> 11) > Excitation energies: 30 5.855686e-01 1.593426e+01 8.951296e-02 (4 -> 11) > Excitation energies: 31 5.864728e-01 1.595886e+01 8.495201e-02 (4 -> 11) > Excitation energies: 32 6.191385e-01 1.684775e+01 9.264516e-01 (4 -> 12) > Excitation energies: 33 6.359158e-01 1.730429e+01 9.292998e-01 (4 -> 13) > Excitation energies: 34 7.136145e-01 1.941859e+01 7.516750e-01 (3 -> 11) > Excitation energies: 35 7.189601e-01 1.956406e+01 7.505309e-01 (2 -> 11) > Excitation energies: 36 7.838538e-01 2.132992e+01 8.048887e-01 (3 -> 12) > Excitation energies: 37 7.874411e-01 2.142753e+01 8.038534e-01 (2 -> 12) > Excitation energies: 38 8.009470e-01 2.179505e+01 7.454764e-01 (3 -> 13) > Excitation energies: 39 8.065842e-01 2.194845e+01 7.441548e-01 (2 -> 13) > Excitation energies: 40 9.002849e-01 2.449819e+01 9.454574e-01 (1 -> 11) > Excitation energies: 41 9.345460e-01 2.543049e+01 9.473968e-01 (1 -> 12) > Excitation energies: 42 9.521788e-01 2.591031e+01 9.351087e-01 (1 -> 13) > Excitation energies: 43 1.008525e+00 2.744357e+01 9.742436e-01 (0 -> 7) > Excitation energies: 44 1.052568e+00 2.864208e+01 9.927870e-01 (0 -> 8) > Excitation energies: 45 1.054261e+00 2.868813e+01 9.950136e-01 (0 -> 9) > Excitation energies: 46 1.077941e+00 2.933251e+01 9.837507e-01 (0 -> 10) > Excitation energies: 47 1.425151e+00 3.878064e+01 9.858553e-01 (0 -> 11) > Excitation energies: 48 1.482926e+00 4.035279e+01 9.791681e-01 (0 -> 12) > Excitation energies: 49 1.501137e+00 4.084834e+01 9.780557e-01 (0 -> 13) < Total dipole moment: 0 -1.962932e-02 -3.371912e-02 -1.469213e-02 4.169110e-02 -4.989277e-02 -8.570546e-02 -3.734369e-02 1.059682e-01 < Total dipole moment: 1 -1.962136e-02 -2.160715e-02 3.903367e-03 2.944661e-02 -4.987254e-02 -5.491990e-02 9.921370e-03 7.484584e-02 < Total dipole moment: 2 -7.416205e-03 -3.603967e-02 -1.060212e-02 3.829181e-02 -1.885012e-02 -9.160371e-02 -2.694792e-02 9.732809e-02 < Total dipole moment: 3 -6.832809e-02 -3.945632e-02 -2.064738e-02 8.155884e-02 -1.736727e-01 -1.002880e-01 -5.248042e-02 2.073019e-01 < Total dipole moment: 4 4.241697e-02 -6.018396e-02 -3.955010e-02 8.357941e-02 1.078132e-01 -1.529724e-01 -1.005263e-01 2.124377e-01 < Total dipole moment: 5 -2.868062e-03 -5.845470e-02 -4.281843e-02 7.251618e-02 -7.289887e-03 -1.485771e-01 -1.088336e-01 1.843178e-01 < Total dipole moment: 6 4.738553e-03 -2.532518e-02 -1.310219e-02 2.890477e-02 1.204420e-02 -6.437019e-02 -3.330245e-02 7.346862e-02 < Total dipole moment: 7 -6.497349e-02 -5.241227e-02 -2.664711e-02 8.762801e-02 -1.651462e-01 -1.332187e-01 -6.773021e-02 2.227282e-01 < Total dipole moment: 8 2.791074e-02 -9.088612e-03 -4.555963e-03 2.970469e-02 7.094203e-02 -2.310095e-02 -1.158010e-02 7.550181e-02 < Total dipole moment: 9 -1.547371e-02 -3.278231e-02 6.238611e-03 3.678364e-02 -3.933025e-02 -8.332435e-02 1.585697e-02 9.349470e-02 < Total dipole moment: 10 -3.108293e-02 -3.284980e-02 -1.594778e-02 4.795403e-02 -7.900494e-02 -8.349587e-02 -4.053523e-02 1.218870e-01 < Total dipole moment: 11 -1.976909e-02 -1.387179e-02 2.835685e-03 2.431634e-02 -5.024803e-02 -3.525857e-02 7.207593e-03 6.180600e-02 < Total dipole moment: 12 -1.770566e-02 -2.060767e-02 7.406077e-03 2.816054e-02 -4.500330e-02 -5.237948e-02 1.882437e-02 7.157698e-02 < Total dipole moment: 13 2.141263e-02 -1.053038e-02 1.855758e-03 2.393394e-02 5.442549e-02 -2.676555e-02 4.716868e-03 6.083402e-02 < Total dipole moment: 14 2.364260e-02 -1.964524e-02 -8.884682e-03 3.199758e-02 6.009350e-02 -4.993323e-02 -2.258261e-02 8.132976e-02 < Total dipole moment: 15 2.885374e-02 -1.749114e-02 -4.343915e-03 3.401982e-02 7.333891e-02 -4.445804e-02 -1.104113e-02 8.646977e-02 < Total dipole moment: 16 1.391514e-03 -7.598302e-02 -5.739554e-02 9.523447e-02 3.536876e-03 -1.931296e-01 -1.458849e-01 2.420619e-01 < Total dipole moment: 17 -9.293305e-02 -5.485243e-02 1.629425e-02 1.091368e-01 -2.362123e-01 -1.394210e-01 4.141585e-02 2.773982e-01 < Total dipole moment: 18 6.373803e-03 -8.397044e-03 -3.003101e-02 3.182762e-02 1.620059e-02 -2.134316e-02 -7.633123e-02 8.089775e-02 < Total dipole moment: 19 3.450549e-02 -2.585557e-02 -8.549418e-03 4.395716e-02 8.770423e-02 -6.571831e-02 -2.173046e-02 1.117280e-01 < Total dipole moment: 20 -3.435152e-02 -3.001712e-02 -1.712301e-02 4.872630e-02 -8.731287e-02 -7.629592e-02 -4.352236e-02 1.238499e-01 < Total dipole moment: 21 -2.881567e-02 -4.028229e-02 -1.703142e-02 5.237438e-02 -7.324215e-02 -1.023874e-01 -4.328955e-02 1.331224e-01 < Total dipole moment: 22 -9.890021e-02 -5.765440e-02 -1.463735e-02 1.154103e-01 -2.513793e-01 -1.465429e-01 -3.720443e-02 2.933437e-01 < Total dipole moment: 23 -5.246897e-02 -2.937630e-02 -2.791436e-02 6.629608e-02 -1.333628e-01 -7.466711e-02 -7.095124e-02 1.685079e-01 < Total dipole moment: 24 -3.376657e-02 -8.240113e-02 -4.700226e-02 1.006943e-01 -8.582609e-02 -2.094428e-01 -1.194678e-01 2.559394e-01 < Total dipole moment: 25 -1.037274e-01 -5.074760e-02 2.068277e-02 1.173135e-01 -2.636487e-01 -1.289876e-01 5.257038e-02 2.981813e-01 < Total dipole moment: 26 -1.880115e-03 -5.881580e-02 -5.763313e-02 8.236754e-02 -4.778777e-03 -1.494949e-01 -1.464888e-01 2.093574e-01 < Total dipole moment: 27 -3.655824e-02 -1.679966e-02 -1.541376e-02 4.308500e-02 -9.292179e-02 -4.270049e-02 -3.917787e-02 1.095112e-01 < Total dipole moment: 28 -7.669342e-02 -3.157958e-02 9.249021e-03 8.345475e-02 -1.949353e-01 -8.026731e-02 2.350867e-02 2.121209e-01 < Total dipole moment: 29 -5.289646e-03 6.611514e-03 -2.609660e-02 2.743584e-02 -1.344494e-02 1.680480e-02 -6.633096e-02 6.973496e-02 < Total dipole moment: 30 -7.135467e-02 -5.249831e-02 -9.048375e-03 8.904737e-02 -1.813655e-01 -1.334374e-01 -2.299868e-02 2.263359e-01 < Total dipole moment: 31 -1.562247e-02 -2.687040e-02 -7.038711e-03 3.186884e-02 -3.970835e-02 -6.829775e-02 -1.789062e-02 8.100254e-02 < Total dipole moment: 32 -2.335910e-02 -2.739228e-02 -2.181231e-02 4.209230e-02 -5.937293e-02 -6.962425e-02 -5.544137e-02 1.069880e-01 < Total dipole moment: 33 -8.715653e-03 -1.578377e-02 -7.498319e-03 1.952728e-02 -2.215298e-02 -4.011834e-02 -1.905883e-02 4.963341e-02 < Total dipole moment: 34 -2.961897e-02 -2.217110e-02 -8.559539e-03 3.797508e-02 -7.528394e-02 -5.635333e-02 -2.175618e-02 9.652306e-02 < Total dipole moment: 35 -2.120058e-02 -1.305521e-02 -1.387522e-02 2.850307e-02 -5.388651e-02 -3.318304e-02 -3.526730e-02 7.244759e-02 < Total dipole moment: 36 -3.986665e-02 -5.026230e-02 -2.312031e-02 6.819235e-02 -1.013309e-01 -1.277540e-01 -5.876598e-02 1.733277e-01 < Total dipole moment: 37 3.102133e-02 -8.312828e-02 -6.254097e-02 1.085542e-01 7.884838e-02 -2.112911e-01 -1.589633e-01 2.759172e-01 < Total dipole moment: 38 -6.980718e-02 -5.164395e-02 2.317503e-02 8.987336e-02 -1.774322e-01 -1.312659e-01 5.890506e-02 2.284353e-01 < Total dipole moment: 39 4.000201e-02 -1.408219e-03 -2.604313e-02 4.775342e-02 1.016750e-01 -3.579336e-03 -6.619506e-02 1.213771e-01 < Total dipole moment: 40 3.934684e-03 -4.049262e-02 -1.358550e-02 4.289172e-02 1.000097e-02 -1.029220e-01 -3.453091e-02 1.090199e-01 < Total dipole moment: 41 6.907636e-02 -2.018519e-02 -3.052186e-03 7.202986e-02 1.755746e-01 -5.130564e-02 -7.757885e-03 1.830817e-01 < Total dipole moment: 42 -4.473344e-03 -2.314676e-02 -1.090578e-02 2.597536e-02 -1.137011e-02 -5.883320e-02 -2.771974e-02 6.602279e-02 < Total dipole moment: 43 -8.594439e-02 -7.423677e-02 -3.349564e-02 1.184039e-01 -2.184489e-01 -1.886911e-01 -8.513744e-02 3.009529e-01 < Total dipole moment: 44 -2.017452e-02 -1.100619e-01 -7.567635e-02 1.350834e-01 -5.127852e-02 -2.797494e-01 -1.923501e-01 3.433479e-01 < Total dipole moment: 45 -1.242431e-01 -7.820964e-02 1.160481e-02 1.472677e-01 -3.157945e-01 -1.987891e-01 2.949650e-02 3.743171e-01 < Total dipole moment: 46 -1.216395e-02 -2.702618e-02 -3.883816e-02 4.885467e-02 -3.091768e-02 -6.869371e-02 -9.871679e-02 1.241762e-01 < Total dipole moment: 47 -5.596482e-02 -6.897299e-02 -2.694907e-02 9.282019e-02 -1.422484e-01 -1.753119e-01 -6.849773e-02 2.359254e-01 < Total dipole moment: 48 1.819280e-02 -4.589107e-02 -1.531905e-02 5.168792e-02 4.624149e-02 -1.166435e-01 -3.893715e-02 1.313776e-01 < Total dipole moment: 49 -5.758261e-02 -4.933704e-02 -2.271873e-02 7.915833e-02 -1.463604e-01 -1.254023e-01 -5.774527e-02 2.012005e-01 > Total dipole moment: 0 6.750989e+00 -1.680666e-01 -1.799740e-02 6.753104e+00 1.715931e+01 -4.271829e-01 -4.574484e-02 1.716468e+01 > Total dipole moment: 1 6.750991e+00 -1.680667e-01 -1.799739e-02 6.753106e+00 1.715931e+01 -4.271829e-01 -4.574482e-02 1.716469e+01 > Total dipole moment: 2 6.751949e+00 -1.680784e-01 -1.799360e-02 6.754065e+00 1.716175e+01 -4.272127e-01 -4.573519e-02 1.716712e+01 > Total dipole moment: 3 6.752019e+00 -1.680938e-01 -1.800299e-02 6.754135e+00 1.716192e+01 -4.272520e-01 -4.575904e-02 1.716730e+01 > Total dipole moment: 4 7.826852e+00 -1.811641e-01 -1.371590e-02 7.828960e+00 1.989388e+01 -4.604733e-01 -3.486234e-02 1.989924e+01 > Total dipole moment: 5 7.888133e+00 -2.001286e-01 -2.469194e-02 7.890710e+00 2.004964e+01 -5.086763e-01 -6.276067e-02 2.005619e+01 > Total dipole moment: 6 7.882566e+00 -2.008516e-01 -2.073861e-02 7.885152e+00 2.003549e+01 -5.105140e-01 -5.271231e-02 2.004206e+01 > Total dipole moment: 7 6.751459e+00 -1.680939e-01 -1.799777e-02 6.753576e+00 1.716050e+01 -4.272521e-01 -4.574577e-02 1.716588e+01 > Total dipole moment: 8 6.757540e+00 -1.684728e-01 -1.799429e-02 6.759664e+00 1.717596e+01 -4.282153e-01 -4.573693e-02 1.718135e+01 > Total dipole moment: 9 6.747174e+00 -1.709227e-01 -1.820262e-02 6.749363e+00 1.714961e+01 -4.344423e-01 -4.626646e-02 1.715517e+01 > Total dipole moment: 10 6.753741e+00 -1.681584e-01 -1.801799e-02 6.755858e+00 1.716630e+01 -4.274161e-01 -4.579718e-02 1.717168e+01 > Total dipole moment: 11 6.754054e+00 -1.681676e-01 -1.800290e-02 6.756171e+00 1.716710e+01 -4.274394e-01 -4.575881e-02 1.717248e+01 > Total dipole moment: 12 6.717639e+00 -1.758612e-01 -1.955344e-02 6.719969e+00 1.707454e+01 -4.469946e-01 -4.969990e-02 1.708046e+01 > Total dipole moment: 13 6.635360e+00 -5.291973e-01 -3.938793e-02 6.656546e+00 1.686541e+01 -1.345086e+00 -1.001142e-01 1.691926e+01 > Total dipole moment: 14 6.750215e+00 -1.705012e-01 -1.815064e-02 6.752392e+00 1.715734e+01 -4.333708e-01 -4.613432e-02 1.716287e+01 > Total dipole moment: 15 6.749272e+00 -1.765583e-01 -1.860467e-02 6.751606e+00 1.715494e+01 -4.487665e-01 -4.728836e-02 1.716087e+01 > Total dipole moment: 16 6.753502e+00 -1.705654e-01 -1.798503e-02 6.755679e+00 1.716569e+01 -4.335340e-01 -4.571339e-02 1.717123e+01 > Total dipole moment: 17 6.754142e+00 -1.720569e-01 -1.797789e-02 6.756357e+00 1.716732e+01 -4.373251e-01 -4.569526e-02 1.717295e+01 > Total dipole moment: 18 6.752378e+00 -1.683194e-01 -1.799936e-02 6.754500e+00 1.716284e+01 -4.278254e-01 -4.574982e-02 1.716823e+01 > Total dipole moment: 19 6.754501e+00 -1.734106e-01 -1.796840e-02 6.756751e+00 1.716823e+01 -4.407658e-01 -4.567113e-02 1.717395e+01 > Total dipole moment: 20 6.579564e+00 7.069440e-02 -2.369299e-02 6.579986e+00 1.672359e+01 1.796873e-01 -6.022158e-02 1.672466e+01 > Total dipole moment: 21 6.876978e+00 -5.675404e-01 -1.655606e-02 6.900377e+00 1.747954e+01 -1.442544e+00 -4.208132e-02 1.753901e+01 > Total dipole moment: 22 6.611075e+00 -1.452519e-01 -2.377030e-02 6.612713e+00 1.680368e+01 -3.691937e-01 -6.041808e-02 1.680784e+01 > Total dipole moment: 23 6.560977e+00 -6.339077e-01 -1.838452e-02 6.591555e+00 1.667634e+01 -1.611233e+00 -4.672879e-02 1.675407e+01 > Total dipole moment: 24 6.721844e+00 -2.264857e-01 -1.834340e-02 6.725683e+00 1.708523e+01 -5.756694e-01 -4.662428e-02 1.709499e+01 > Total dipole moment: 25 6.445553e+00 7.573106e-01 -1.177699e-02 6.489901e+00 1.638296e+01 1.924892e+00 -2.993413e-02 1.649569e+01 > Total dipole moment: 26 6.317349e+00 -1.778951e-01 -3.302862e-02 6.319940e+00 1.605710e+01 -4.521644e-01 -8.395040e-02 1.606369e+01 > Total dipole moment: 27 6.655811e+00 -2.033292e-01 -2.048092e-02 6.658947e+00 1.691739e+01 -5.168113e-01 -5.205733e-02 1.692536e+01 > Total dipole moment: 28 6.698353e+00 -1.899648e-01 -1.898693e-02 6.701074e+00 1.702552e+01 -4.828423e-01 -4.825997e-02 1.703243e+01 > Total dipole moment: 29 5.723016e+00 -5.266817e-01 -4.119909e-02 5.747347e+00 1.454646e+01 -1.338692e+00 -1.047177e-01 1.460830e+01 > Total dipole moment: 30 6.741493e+00 -1.716155e-01 -1.822921e-02 6.743702e+00 1.713517e+01 -4.362032e-01 -4.633405e-02 1.714078e+01 > Total dipole moment: 31 6.742619e+00 -1.711601e-01 -1.820638e-02 6.744816e+00 1.713803e+01 -4.350456e-01 -4.627602e-02 1.714362e+01 > Total dipole moment: 32 6.055446e+00 -6.549959e-01 -1.670526e-02 6.090790e+00 1.539141e+01 -1.664834e+00 -4.246053e-02 1.548125e+01 > Total dipole moment: 33 5.920995e+00 7.360408e-01 -1.055857e-02 5.966578e+00 1.504967e+01 1.870830e+00 -2.683722e-02 1.516553e+01 > Total dipole moment: 34 5.370665e+00 -5.839674e-01 -4.328471e-02 5.402493e+00 1.365087e+01 -1.484297e+00 -1.100188e-01 1.373177e+01 > Total dipole moment: 35 5.377776e+00 -5.841459e-01 -4.285998e-02 5.409579e+00 1.366895e+01 -1.484751e+00 -1.089392e-01 1.374978e+01 > Total dipole moment: 36 5.774340e+00 -6.747090e-01 -1.515650e-02 5.813645e+00 1.467691e+01 -1.714939e+00 -3.852399e-02 1.477681e+01 > Total dipole moment: 37 5.781521e+00 -6.767374e-01 -1.407709e-02 5.821010e+00 1.469516e+01 -1.720095e+00 -3.578040e-02 1.479553e+01 > Total dipole moment: 38 5.642239e+00 8.110005e-01 -8.079598e-03 5.700233e+00 1.434115e+01 2.061358e+00 -2.053629e-02 1.448855e+01 > Total dipole moment: 39 5.650682e+00 8.113381e-01 -7.678570e-03 5.708637e+00 1.436260e+01 2.062216e+00 -1.951698e-02 1.450991e+01 > Total dipole moment: 40 6.088385e+00 -5.539650e-01 -4.106823e-02 6.113673e+00 1.547513e+01 -1.408039e+00 -1.043851e-01 1.553941e+01 > Total dipole moment: 41 6.415945e+00 -6.682932e-01 -1.513822e-02 6.450674e+00 1.630771e+01 -1.698632e+00 -3.847753e-02 1.639598e+01 > Total dipole moment: 42 6.295058e+00 7.309939e-01 -9.197874e-03 6.337365e+00 1.600044e+01 1.858002e+00 -2.337867e-02 1.610798e+01 > Total dipole moment: 43 7.403763e+00 -1.742354e-01 -1.092370e-02 7.405821e+00 1.881849e+01 -4.428623e-01 -2.776527e-02 1.882372e+01 > Total dipole moment: 44 7.468282e+00 -1.856453e-01 -2.166098e-02 7.470621e+00 1.898248e+01 -4.718634e-01 -5.505673e-02 1.898843e+01 > Total dipole moment: 45 7.467921e+00 -1.866562e-01 -1.633380e-02 7.470271e+00 1.898157e+01 -4.744329e-01 -4.151639e-02 1.898754e+01 > Total dipole moment: 46 5.354537e+00 -3.322223e-01 -6.128147e-02 5.365183e+00 1.360988e+01 -8.444251e-01 -1.557620e-01 1.363694e+01 > Total dipole moment: 47 5.720555e+00 -5.924861e-01 -4.340599e-02 5.751319e+00 1.454020e+01 -1.505950e+00 -1.103271e-01 1.461840e+01 > Total dipole moment: 48 6.124520e+00 -6.868730e-01 -1.498521e-02 6.162934e+00 1.556698e+01 -1.745857e+00 -3.808862e-02 1.566462e+01 > Total dipole moment: 49 5.995199e+00 8.004157e-01 -8.292221e-03 6.048400e+00 1.523828e+01 2.034454e+00 -2.107673e-02 1.537350e+01 < Electronic dipole moment: 0 8.046605e-03 -2.241064e-02 -5.543179e-04 2.381789e-02 2.045244e-02 -5.696219e-02 -1.408936e-03 6.053906e-02 < Electronic dipole moment: 1 8.054566e-03 -1.029867e-02 1.804118e-02 2.228055e-02 2.047267e-02 -2.617662e-02 4.585612e-02 5.663153e-02 < Electronic dipole moment: 2 2.025972e-02 -2.473119e-02 3.535692e-03 3.216504e-02 5.149509e-02 -6.286044e-02 8.986835e-03 8.175538e-02 < Electronic dipole moment: 3 -4.065216e-02 -2.814785e-02 -6.509565e-03 4.987258e-02 -1.033275e-01 -7.154471e-02 -1.654567e-02 1.267635e-01 < Electronic dipole moment: 4 7.009290e-02 -4.887549e-02 -2.541228e-02 8.914938e-02 1.781584e-01 -1.242291e-01 -6.459159e-02 2.265952e-01 < Electronic dipole moment: 5 2.480787e-02 -4.714623e-02 -2.868062e-02 6.050434e-02 6.305532e-02 -1.198338e-01 -7.289887e-02 1.537867e-01 < Electronic dipole moment: 6 3.241448e-02 -1.401670e-02 1.035626e-03 3.533043e-02 8.238941e-02 -3.562692e-02 2.632299e-03 8.980101e-02 < Electronic dipole moment: 7 -3.729756e-02 -4.110380e-02 -1.250929e-02 5.689563e-02 -9.480096e-02 -1.044754e-01 -3.179546e-02 1.446143e-01 < Electronic dipole moment: 8 5.558666e-02 2.219860e-03 9.581854e-03 5.645013e-02 1.412872e-01 5.642322e-03 2.435465e-02 1.434819e-01 < Electronic dipole moment: 9 1.220222e-02 -2.147384e-02 2.037643e-02 3.201904e-02 3.101496e-02 -5.458107e-02 5.179172e-02 8.138430e-02 < Electronic dipole moment: 10 -3.406998e-03 -2.154133e-02 -1.809968e-03 2.188407e-02 -8.659726e-03 -5.475260e-02 -4.600480e-03 5.562376e-02 < Electronic dipole moment: 11 7.906837e-03 -2.563316e-03 1.697350e-02 1.889943e-02 2.009718e-02 -6.515300e-03 4.314234e-02 4.803756e-02 < Electronic dipole moment: 12 9.970272e-03 -9.299197e-03 2.154389e-02 2.549550e-02 2.534191e-02 -2.363620e-02 5.475913e-02 6.480312e-02 < Electronic dipole moment: 13 4.908856e-02 7.780967e-04 1.599357e-02 5.163416e-02 1.247707e-01 1.977725e-03 4.065162e-02 1.312410e-01 < Electronic dipole moment: 14 5.131853e-02 -8.336769e-03 5.253134e-03 5.225599e-02 1.304387e-01 -2.118996e-02 1.335214e-02 1.328215e-01 < Electronic dipole moment: 15 5.652967e-02 -6.182664e-03 9.793901e-03 5.770398e-02 1.436841e-01 -1.571477e-02 2.489362e-02 1.466689e-01 < Electronic dipole moment: 16 2.906744e-02 -6.467455e-02 -4.325772e-02 8.305988e-02 7.388209e-02 -1.643863e-01 -1.099502e-01 2.111172e-01 < Electronic dipole moment: 17 -6.525712e-02 -4.354395e-02 3.043206e-02 8.414676e-02 -1.658671e-01 -1.106777e-01 7.735060e-02 2.138798e-01 < Electronic dipole moment: 18 3.404973e-02 2.911428e-03 -1.589319e-02 3.768891e-02 8.654580e-02 7.400114e-03 -4.039647e-02 9.579568e-02 < Electronic dipole moment: 19 6.218142e-02 -1.454710e-02 5.588399e-03 6.410443e-02 1.580494e-01 -3.697504e-02 1.420430e-02 1.629372e-01 < Electronic dipole moment: 20 -6.675591e-03 -1.870865e-02 -2.985195e-03 2.008702e-02 -1.696766e-02 -4.755265e-02 -7.587611e-03 5.105612e-02 < Electronic dipole moment: 21 -1.139742e-03 -2.897382e-02 -2.893600e-03 2.914025e-02 -2.896936e-03 -7.364412e-02 -7.354799e-03 7.406715e-02 < Electronic dipole moment: 22 -7.122428e-02 -4.634592e-02 -4.995290e-04 8.497701e-02 -1.810341e-01 -1.177996e-01 -1.269676e-03 2.159901e-01 < Electronic dipole moment: 23 -2.479304e-02 -1.806782e-02 -1.377654e-02 3.362936e-02 -6.301763e-02 -4.592384e-02 -3.501648e-02 8.547733e-02 < Electronic dipole moment: 24 -6.090645e-03 -7.109266e-02 -3.286444e-02 7.855784e-02 -1.548088e-02 -1.806996e-01 -8.353309e-02 1.996741e-01 < Electronic dipole moment: 25 -7.605145e-02 -3.943913e-02 3.482059e-02 9.247562e-02 -1.933035e-01 -1.002443e-01 8.850513e-02 2.350496e-01 < Electronic dipole moment: 26 2.579581e-02 -4.750733e-02 -4.349532e-02 6.938453e-02 6.556643e-02 -1.207516e-01 -1.105541e-01 1.763579e-01 < Electronic dipole moment: 27 -8.882307e-03 -5.491190e-03 -1.275939e-03 1.052029e-02 -2.257658e-02 -1.395722e-02 -3.243115e-03 2.673992e-02 < Electronic dipole moment: 28 -4.901749e-02 -2.027111e-02 2.338684e-02 5.797048e-02 -1.245901e-01 -5.152403e-02 5.944342e-02 1.473463e-01 < Electronic dipole moment: 29 2.238628e-02 1.791999e-02 -1.195879e-02 3.106902e-02 5.690027e-02 4.554807e-02 -3.039621e-02 7.896959e-02 < Electronic dipole moment: 30 -4.367874e-02 -4.118984e-02 5.089442e-03 6.025228e-02 -1.110203e-01 -1.046942e-01 1.293607e-02 1.531461e-01 < Electronic dipole moment: 31 1.205346e-02 -1.556193e-02 7.099106e-03 2.092503e-02 3.063686e-02 -3.955448e-02 1.804413e-02 5.318613e-02 < Electronic dipole moment: 32 4.316825e-03 -1.608381e-02 -7.674491e-03 1.833635e-02 1.097228e-02 -4.088097e-02 -1.950661e-02 4.660636e-02 < Electronic dipole moment: 33 1.896028e-02 -4.475295e-03 6.639497e-03 2.058162e-02 4.819223e-02 -1.137507e-02 1.687592e-02 5.231328e-02 < Electronic dipole moment: 34 -1.943045e-03 -1.086263e-02 5.578277e-03 1.236484e-02 -4.938729e-03 -2.761005e-02 1.417857e-02 3.142830e-02 < Electronic dipole moment: 35 6.475349e-03 -1.746738e-03 2.625943e-04 6.711944e-03 1.645870e-02 -4.439767e-03 6.674483e-04 1.706006e-02 < Electronic dipole moment: 36 -1.219072e-02 -3.895382e-02 -8.982495e-03 4.179353e-02 -3.098573e-02 -9.901076e-02 -2.283123e-02 1.062286e-01 < Electronic dipole moment: 37 5.869726e-02 -7.181981e-02 -4.840316e-02 1.046247e-01 1.491936e-01 -1.825478e-01 -1.230286e-01 2.659294e-01 < Electronic dipole moment: 38 -4.213125e-02 -4.033548e-02 3.731285e-02 6.924046e-02 -1.070870e-01 -1.025226e-01 9.483981e-02 1.759917e-01 < Electronic dipole moment: 39 6.767794e-02 9.900253e-03 -1.190532e-02 6.942662e-02 1.720202e-01 2.516394e-02 -3.026031e-02 1.764649e-01 < Electronic dipole moment: 40 3.161061e-02 -2.918415e-02 5.523139e-04 4.302616e-02 8.034618e-02 -7.417871e-02 1.403842e-03 1.093616e-01 < Electronic dipole moment: 41 9.675229e-02 -8.876714e-03 1.108563e-02 9.778902e-02 2.459198e-01 -2.256236e-02 2.817687e-02 2.485550e-01 < Electronic dipole moment: 42 2.320259e-02 -1.183828e-02 3.232034e-03 2.624788e-02 5.897510e-02 -3.008992e-02 8.215013e-03 6.671546e-02 < Electronic dipole moment: 43 -5.826846e-02 -6.292829e-02 -1.935782e-02 8.791990e-02 -1.481037e-01 -1.599478e-01 -4.920269e-02 2.234701e-01 < Electronic dipole moment: 44 7.501412e-03 -9.875338e-02 -6.153854e-02 1.165997e-01 1.906669e-02 -2.510061e-01 -1.564154e-01 2.963670e-01 < Electronic dipole moment: 45 -9.656715e-02 -6.690117e-02 2.574263e-02 1.202650e-01 -2.454493e-01 -1.700458e-01 6.543125e-02 3.056831e-01 < Electronic dipole moment: 46 1.551198e-02 -1.571771e-02 -2.470035e-02 3.313269e-02 3.942753e-02 -3.995043e-02 -6.278204e-02 8.421491e-02 < Electronic dipole moment: 47 -2.828889e-02 -5.766452e-02 -1.281126e-02 6.549493e-02 -7.190321e-02 -1.465686e-01 -3.256297e-02 1.664715e-01 < Electronic dipole moment: 48 4.586873e-02 -3.458259e-02 -1.181235e-03 5.745686e-02 1.165867e-01 -8.790021e-02 -3.002399e-03 1.460408e-01 < Electronic dipole moment: 49 -2.990668e-02 -3.802857e-02 -8.580915e-03 4.913465e-02 -7.601522e-02 -9.665901e-02 -2.181051e-02 1.248878e-01 > Electronic dipole moment: 0 6.779437e+00 -1.566638e-01 -3.857966e-03 6.781248e+00 1.723161e+01 -3.981997e-01 -9.805973e-03 1.723622e+01 > Electronic dipole moment: 1 6.779439e+00 -1.566638e-01 -3.857958e-03 6.781250e+00 1.723162e+01 -3.981998e-01 -9.805953e-03 1.723622e+01 > Electronic dipole moment: 2 6.780397e+00 -1.566755e-01 -3.854171e-03 6.782208e+00 1.723405e+01 -3.982295e-01 -9.796327e-03 1.723866e+01 > Electronic dipole moment: 3 6.780467e+00 -1.566910e-01 -3.863555e-03 6.782278e+00 1.723423e+01 -3.982689e-01 -9.820180e-03 1.723884e+01 > Electronic dipole moment: 4 7.855300e+00 -1.697613e-01 4.235382e-04 7.857134e+00 1.996618e+01 -4.314902e-01 1.076527e-03 1.997085e+01 > Electronic dipole moment: 5 7.916581e+00 -1.887258e-01 -1.055251e-02 7.918837e+00 2.012195e+01 -4.796931e-01 -2.682181e-02 2.012768e+01 > Electronic dipole moment: 6 7.911015e+00 -1.894488e-01 -6.599178e-03 7.913285e+00 2.010780e+01 -4.815309e-01 -1.677344e-02 2.011357e+01 > Electronic dipole moment: 7 6.779907e+00 -1.566910e-01 -3.858333e-03 6.781719e+00 1.723281e+01 -3.982690e-01 -9.806906e-03 1.723741e+01 > Electronic dipole moment: 8 6.785988e+00 -1.570700e-01 -3.854856e-03 6.787807e+00 1.724826e+01 -3.992321e-01 -9.798069e-03 1.725289e+01 > Electronic dipole moment: 9 6.775622e+00 -1.595199e-01 -4.063188e-03 6.777501e+00 1.722192e+01 -4.054591e-01 -1.032760e-02 1.722669e+01 > Electronic dipole moment: 10 6.782189e+00 -1.567555e-01 -3.878558e-03 6.784001e+00 1.723861e+01 -3.984329e-01 -9.858313e-03 1.724321e+01 > Electronic dipole moment: 11 6.782502e+00 -1.567647e-01 -3.863461e-03 6.784315e+00 1.723940e+01 -3.984563e-01 -9.819941e-03 1.724401e+01 > Electronic dipole moment: 12 6.746087e+00 -1.644583e-01 -5.414007e-03 6.748093e+00 1.714685e+01 -4.180114e-01 -1.376104e-02 1.715195e+01 > Electronic dipole moment: 13 6.663808e+00 -5.177945e-01 -2.524850e-02 6.683943e+00 1.693771e+01 -1.316103e+00 -6.417530e-02 1.698889e+01 > Electronic dipole moment: 14 6.778663e+00 -1.590983e-01 -4.011202e-03 6.780531e+00 1.722965e+01 -4.043877e-01 -1.019546e-02 1.723439e+01 > Electronic dipole moment: 15 6.777720e+00 -1.651554e-01 -4.465235e-03 6.779733e+00 1.722725e+01 -4.197833e-01 -1.134950e-02 1.723237e+01 > Electronic dipole moment: 16 6.781950e+00 -1.591625e-01 -3.845593e-03 6.783818e+00 1.723800e+01 -4.045508e-01 -9.774523e-03 1.724275e+01 > Electronic dipole moment: 17 6.782590e+00 -1.606540e-01 -3.838460e-03 6.784493e+00 1.723963e+01 -4.083419e-01 -9.756393e-03 1.724447e+01 > Electronic dipole moment: 18 6.780826e+00 -1.569166e-01 -3.859925e-03 6.782643e+00 1.723514e+01 -3.988422e-01 -9.810952e-03 1.723976e+01 > Electronic dipole moment: 19 6.782949e+00 -1.620077e-01 -3.828968e-03 6.784885e+00 1.724054e+01 -4.117826e-01 -9.732268e-03 1.724546e+01 > Electronic dipole moment: 20 6.608012e+00 8.209725e-02 -9.553552e-03 6.608529e+00 1.679589e+01 2.086704e-01 -2.428271e-02 1.679721e+01 > Electronic dipole moment: 21 6.905426e+00 -5.561375e-01 -2.416626e-03 6.927785e+00 1.755185e+01 -1.413561e+00 -6.142452e-03 1.760868e+01 > Electronic dipole moment: 22 6.639523e+00 -1.338491e-01 -9.630863e-03 6.640879e+00 1.687599e+01 -3.402105e-01 -2.447922e-02 1.687943e+01 > Electronic dipole moment: 23 6.589425e+00 -6.225049e-01 -4.245081e-03 6.618765e+00 1.674865e+01 -1.582250e+00 -1.078992e-02 1.682323e+01 > Electronic dipole moment: 24 6.750292e+00 -2.150829e-01 -4.203964e-03 6.753719e+00 1.715753e+01 -5.466862e-01 -1.068541e-02 1.716624e+01 > Electronic dipole moment: 25 6.474001e+00 7.687135e-01 2.362445e-03 6.519480e+00 1.645527e+01 1.953875e+00 6.004738e-03 1.657087e+01 > Electronic dipole moment: 26 6.345797e+00 -1.664923e-01 -1.888919e-02 6.348009e+00 1.612941e+01 -4.231812e-01 -4.801153e-02 1.613503e+01 > Electronic dipole moment: 27 6.684259e+00 -1.919263e-01 -6.341490e-03 6.687017e+00 1.698970e+01 -4.878281e-01 -1.611846e-02 1.699670e+01 > Electronic dipole moment: 28 6.726801e+00 -1.785619e-01 -4.847494e-03 6.729173e+00 1.709783e+01 -4.538592e-01 -1.232110e-02 1.710385e+01 > Electronic dipole moment: 29 5.751464e+00 -5.152788e-01 -2.705966e-02 5.774563e+00 1.461877e+01 -1.309708e+00 -6.877881e-02 1.467748e+01 > Electronic dipole moment: 30 6.769941e+00 -1.602127e-01 -4.089778e-03 6.771838e+00 1.720748e+01 -4.072201e-01 -1.039518e-02 1.721230e+01 > Electronic dipole moment: 31 6.771067e+00 -1.597572e-01 -4.066947e-03 6.772953e+00 1.721034e+01 -4.060625e-01 -1.033715e-02 1.721513e+01 > Electronic dipole moment: 32 6.083894e+00 -6.435930e-01 -2.565821e-03 6.117842e+00 1.546372e+01 -1.635851e+00 -6.521668e-03 1.555001e+01 > Electronic dipole moment: 33 5.949443e+00 7.474437e-01 3.580863e-03 5.996212e+00 1.512198e+01 1.899813e+00 9.101648e-03 1.524085e+01 > Electronic dipole moment: 34 5.399113e+00 -5.725645e-01 -2.914528e-02 5.429466e+00 1.372318e+01 -1.455314e+00 -7.407992e-02 1.380033e+01 > Electronic dipole moment: 35 5.406224e+00 -5.727430e-01 -2.872055e-02 5.436554e+00 1.374125e+01 -1.455768e+00 -7.300037e-02 1.381834e+01 > Electronic dipole moment: 36 5.802788e+00 -6.633061e-01 -1.017067e-03 5.840576e+00 1.474922e+01 -1.685956e+00 -2.585126e-03 1.484527e+01 > Electronic dipole moment: 37 5.809969e+00 -6.653345e-01 6.234390e-05 5.847940e+00 1.476747e+01 -1.691112e+00 1.584624e-04 1.486398e+01 > Electronic dipole moment: 38 5.670687e+00 8.224033e-01 6.059836e-03 5.730016e+00 1.441345e+01 2.090341e+00 1.540257e-02 1.456425e+01 > Electronic dipole moment: 39 5.679130e+00 8.227410e-01 6.460864e-03 5.738420e+00 1.443491e+01 2.091199e+00 1.642188e-02 1.458561e+01 > Electronic dipole moment: 40 6.116833e+00 -5.425621e-01 -2.692880e-02 6.140907e+00 1.554744e+01 -1.379056e+00 -6.844619e-02 1.560863e+01 > Electronic dipole moment: 41 6.444393e+00 -6.568903e-01 -9.987871e-04 6.477786e+00 1.638002e+01 -1.669649e+00 -2.538664e-03 1.646489e+01 > Electronic dipole moment: 42 6.323506e+00 7.423968e-01 4.941560e-03 6.366938e+00 1.607275e+01 1.886985e+00 1.256020e-02 1.618315e+01 > Electronic dipole moment: 43 7.432211e+00 -1.628326e-01 3.215739e-03 7.433995e+00 1.889080e+01 -4.138791e-01 8.173594e-03 1.889533e+01 > Electronic dipole moment: 44 7.496730e+00 -1.742424e-01 -7.521547e-03 7.498759e+00 1.905479e+01 -4.428802e-01 -1.911787e-02 1.905995e+01 > Electronic dipole moment: 45 7.496369e+00 -1.752534e-01 -2.194368e-03 7.498418e+00 1.905387e+01 -4.454497e-01 -5.577529e-03 1.905908e+01 > Electronic dipole moment: 46 5.382985e+00 -3.208195e-01 -4.714203e-02 5.392742e+00 1.368219e+01 -8.154419e-01 -1.198231e-01 1.370699e+01 > Electronic dipole moment: 47 5.749003e+00 -5.810832e-01 -2.926656e-02 5.778369e+00 1.461251e+01 -1.476967e+00 -7.438819e-02 1.468715e+01 > Electronic dipole moment: 48 6.152968e+00 -6.754702e-01 -8.457784e-04 6.189933e+00 1.563929e+01 -1.716874e+00 -2.149755e-03 1.573324e+01 > Electronic dipole moment: 49 6.023647e+00 8.118185e-01 5.847213e-03 6.078109e+00 1.531059e+01 2.063437e+00 1.486214e-02 1.544902e+01 < Transition dipole moment: 0 -> 1 -1.338347e-01 -2.098789e-01 -7.220114e-02 2.591792e-01 -3.401740e-01 -5.334590e-01 -1.835170e-01 6.587680e-01 < Transition dipole moment: 0 -> 2 -3.073314e-02 -4.931483e-02 -1.306584e+00 1.307875e+00 -7.811587e-02 -1.253458e-01 -3.321006e+00 3.324288e+00 < Transition dipole moment: 0 -> 3 1.623619e-01 1.296230e+00 -6.159594e-02 1.307810e+00 4.126828e-01 3.294688e+00 -1.565613e-01 3.324123e+00 < Transition dipole moment: 0 -> 4 -4.552857e-03 -4.976707e-02 -8.569592e-02 9.920323e-02 -1.157221e-02 -1.264953e-01 -2.178173e-01 2.521495e-01 < Transition dipole moment: 0 -> 5 -1.587963e-02 1.016558e-02 1.051607e-02 2.158910e-02 -4.036200e-02 2.583834e-02 2.672918e-02 5.487404e-02 < Transition dipole moment: 0 -> 6 1.811260e-02 5.284539e-03 7.165734e-03 2.018268e-02 4.603765e-02 1.343196e-02 1.821348e-02 5.129926e-02 < Transition dipole moment: 0 -> 7 1.637800e+00 -2.182621e-01 -4.613970e-02 1.652923e+00 4.162873e+00 -5.547670e-01 -1.172754e-01 4.201313e+00 < Transition dipole moment: 0 -> 8 1.832303e-02 -2.551060e-02 5.827571e-01 5.836029e-01 4.657252e-02 -6.484149e-02 1.481221e+00 1.483371e+00 < Transition dipole moment: 0 -> 9 2.930166e-02 1.106518e-01 6.344272e-01 6.446706e-01 7.447741e-02 2.812488e-01 1.612553e+00 1.638590e+00 < Transition dipole moment: 0 -> 10 -9.864499e-02 -7.837108e-01 5.956537e-02 7.921373e-01 -2.507306e-01 -1.991995e+00 1.514001e-01 2.013413e+00 < Transition dipole moment: 0 -> 11 2.078200e-02 3.471850e-01 -4.735323e-02 3.510152e-01 5.282259e-02 8.824564e-01 -1.203599e-01 8.921917e-01 < Transition dipole moment: 0 -> 12 9.129614e-03 4.693901e-02 3.982432e-01 4.011038e-01 2.320517e-02 1.193071e-01 1.012233e+00 1.019504e+00 < Transition dipole moment: 0 -> 13 7.479998e-04 7.855073e-03 -6.044583e-02 6.095868e-02 1.901226e-03 1.996561e-02 -1.536380e-01 1.549415e-01 < Transition dipole moment: 0 -> 14 -5.876432e-03 2.031036e-02 -8.193942e-03 2.267563e-02 -1.493640e-02 5.162380e-02 -2.082693e-02 5.763570e-02 < Transition dipole moment: 0 -> 15 -2.891160e-03 -1.957841e-04 9.722610e-03 1.014526e-02 -7.348596e-03 -4.976337e-04 2.471242e-02 2.578668e-02 < Transition dipole moment: 0 -> 16 7.782081e-03 -5.583972e-02 -9.815457e-02 1.131943e-01 1.978008e-02 -1.419304e-01 -2.494841e-01 2.877113e-01 < Transition dipole moment: 0 -> 17 1.565857e-02 -2.715807e-02 -6.098786e-01 6.106837e-01 3.980014e-02 -6.902894e-02 -1.550157e+00 1.552204e+00 < Transition dipole moment: 0 -> 18 3.680200e-02 -6.816573e-01 5.052875e-02 6.845175e-01 9.354136e-02 -1.732600e+00 1.284313e-01 1.739870e+00 < Transition dipole moment: 0 -> 19 -9.229427e-03 -4.019689e-02 -3.698447e-02 5.539696e-02 -2.345887e-02 -1.021703e-01 -9.400516e-02 1.408050e-01 < Transition dipole moment: 0 -> 20 -1.351148e-01 -1.735342e-02 -2.225394e-02 1.380304e-01 -3.434276e-01 -4.410801e-02 -5.656389e-02 3.508382e-01 < Transition dipole moment: 0 -> 21 3.682322e-01 9.561781e-02 1.499711e-02 3.807395e-01 9.359530e-01 2.430363e-01 3.811885e-02 9.677436e-01 < Transition dipole moment: 0 -> 22 -1.032735e-02 -6.826247e-03 -8.247403e-03 1.487520e-02 -2.624951e-02 -1.735059e-02 -2.096281e-02 3.780899e-02 < Transition dipole moment: 0 -> 23 -1.292868e-02 3.127832e-03 -2.502269e-03 1.353497e-02 -3.286143e-02 7.950158e-03 -6.360135e-03 3.440247e-02 < Transition dipole moment: 0 -> 24 -4.811233e-03 3.787342e-02 7.291404e-01 7.301392e-01 -1.222894e-02 9.626464e-02 1.853290e+00 1.855829e+00 < Transition dipole moment: 0 -> 25 -1.435663e-03 2.738736e-02 -7.449294e-02 7.938090e-02 -3.649091e-03 6.961174e-02 -1.893422e-01 2.017662e-01 < Transition dipole moment: 0 -> 26 -1.576621e-04 6.799925e-01 -9.086882e-03 6.800532e-01 -4.007372e-04 1.728369e+00 -2.309655e-02 1.728523e+00 < Transition dipole moment: 0 -> 27 -9.393121e-04 5.796693e-02 2.455121e-03 5.802650e-02 -2.387494e-03 1.473373e-01 6.240296e-03 1.474887e-01 < Transition dipole moment: 0 -> 28 -1.209030e-03 -2.439488e-02 3.030796e-02 3.892485e-02 -3.073050e-03 -6.200560e-02 7.703516e-02 9.893712e-02 < Transition dipole moment: 0 -> 29 3.584302e-03 -4.521033e-02 7.201124e-03 4.592034e-02 9.110388e-03 -1.149132e-01 1.830343e-02 1.167179e-01 < Transition dipole moment: 0 -> 30 1.442702e-03 -1.860049e-02 -2.998641e-02 3.531635e-02 3.666984e-03 -4.727774e-02 -7.621788e-02 8.976523e-02 < Transition dipole moment: 0 -> 31 5.079460e-02 -3.931092e-02 1.227462e-02 6.539194e-02 1.291070e-01 -9.991840e-02 3.119898e-02 1.662098e-01 < Transition dipole moment: 0 -> 32 2.581790e-02 -2.139069e-02 1.883992e-02 3.845866e-02 6.562258e-02 -5.436971e-02 4.788631e-02 9.775218e-02 < Transition dipole moment: 0 -> 33 -1.641801e-03 -3.441767e-02 8.584333e-02 9.250053e-02 -4.173044e-03 -8.748102e-02 2.181920e-01 2.351129e-01 < Transition dipole moment: 0 -> 34 4.457764e-03 1.486046e-01 -3.866905e-01 4.142858e-01 1.133051e-02 3.777153e-01 -9.828694e-01 1.053010e+00 < Transition dipole moment: 0 -> 35 -9.435079e-03 -4.003867e-01 -1.374980e-01 4.234433e-01 -2.398158e-02 -1.017682e+00 -3.494852e-01 1.076286e+00 < Transition dipole moment: 0 -> 36 -3.920621e-02 -8.594876e-04 -1.266661e-03 3.923608e-02 -9.965226e-02 -2.184600e-03 -3.219531e-03 9.972818e-02 < Transition dipole moment: 0 -> 37 1.133606e+00 -1.797044e-02 -3.846515e-04 1.133748e+00 2.881339e+00 -4.567631e-02 -9.776869e-04 2.881702e+00 < Transition dipole moment: 0 -> 38 -8.998163e-02 3.502894e-03 1.003237e-02 9.060691e-02 -2.287105e-01 8.903470e-03 2.549975e-02 2.302998e-01 < Transition dipole moment: 0 -> 39 -6.755294e-02 4.329666e-03 1.930413e-03 6.771907e-02 -1.717025e-01 1.100492e-02 4.906622e-03 1.721247e-01 < Transition dipole moment: 0 -> 40 -5.081669e-03 4.555580e-03 1.933546e-03 7.093325e-03 -1.291632e-02 1.157913e-02 4.914584e-03 1.802944e-02 < Transition dipole moment: 0 -> 41 1.998509e-02 -1.516060e-03 -7.304091e-02 7.574086e-02 5.079703e-02 -3.853441e-03 -1.856515e-01 1.925141e-01 < Transition dipole moment: 0 -> 42 6.249164e-02 -8.616036e-02 2.708278e-03 1.064713e-01 1.588379e-01 -2.189978e-01 6.883756e-03 2.706232e-01 < Transition dipole moment: 0 -> 43 1.151352e+00 -1.245042e-02 3.549307e-03 1.151425e+00 2.926446e+00 -3.164583e-02 9.021441e-03 2.926631e+00 < Transition dipole moment: 0 -> 44 1.804640e-02 3.495441e-04 -1.134172e-02 2.131735e-02 4.586938e-02 8.884527e-04 -2.882779e-02 5.418331e-02 < Transition dipole moment: 0 -> 45 -7.098802e-02 -3.194121e-02 -3.060447e-01 3.157893e-01 -1.804336e-01 -8.118648e-02 -7.778882e-01 8.026566e-01 < Transition dipole moment: 0 -> 46 -2.884010e-01 -2.794069e-01 3.252404e-02 4.028662e-01 -7.330423e-01 -7.101817e-01 8.266789e-02 1.023984e+00 < Transition dipole moment: 0 -> 47 -8.010407e-01 9.615277e-02 1.158996e-02 8.068741e-01 -2.036043e+00 2.443960e-01 2.945876e-02 2.050870e+00 < Transition dipole moment: 0 -> 48 -5.658856e-04 -6.384358e-03 -1.087246e-02 1.262104e-02 -1.438338e-03 -1.622742e-02 -2.763504e-02 3.207948e-02 < Transition dipole moment: 0 -> 49 -2.726944e-03 5.700555e-03 -4.731949e-03 7.894549e-03 -6.931202e-03 1.448937e-02 -1.202742e-02 2.006595e-02 > Transition dipole moment: 0 -> 1 -1.510411e-03 2.557818e-05 -1.522489e-06 1.510628e-03 -3.839082e-03 6.501327e-05 -3.869782e-06 3.839635e-03 > Transition dipole moment: 0 -> 2 -3.299078e-02 5.136419e-04 -2.594205e-04 3.299579e-02 -8.385420e-02 1.305548e-03 -6.593813e-04 8.386696e-02 > Transition dipole moment: 0 -> 3 -1.003596e-02 -9.066497e-05 -4.081428e-03 1.083452e-02 -2.550887e-02 -2.304474e-04 -1.037396e-02 2.753860e-02 > Transition dipole moment: 0 -> 4 -1.107620e+00 1.935274e-02 -4.623576e-03 1.107798e+00 -2.815289e+00 4.918978e-02 -1.175196e-02 2.815743e+00 > Transition dipole moment: 0 -> 5 4.473583e-02 -8.442412e-02 -1.318145e-01 1.627998e-01 1.137072e-01 -2.145847e-01 -3.350390e-01 4.137959e-01 > Transition dipole moment: 0 -> 6 3.957991e-02 -1.363250e-01 7.500789e-02 1.605530e-01 1.006021e-01 -3.465036e-01 1.906511e-01 4.080850e-01 > Transition dipole moment: 0 -> 7 -2.607918e-02 5.529172e-04 -1.310366e-03 2.611793e-02 -6.628668e-02 1.405376e-03 -3.330618e-03 6.638518e-02 > Transition dipole moment: 0 -> 8 -1.015320e-01 9.486625e-04 8.236450e-04 1.015398e-01 -2.580687e-01 2.411260e-03 2.093497e-03 2.580885e-01 > Transition dipole moment: 0 -> 9 3.669436e-02 1.220442e-04 -9.689581e-04 3.670735e-02 9.326778e-02 3.102055e-04 -2.462846e-03 9.330081e-02 > Transition dipole moment: 0 -> 10 1.164849e-03 -2.075199e-03 -9.632896e-03 9.922500e-03 2.960750e-03 -5.274632e-03 -2.448438e-02 2.522049e-02 > Transition dipole moment: 0 -> 11 4.668435e-03 -7.270575e-03 2.861284e-03 9.101785e-03 1.186598e-02 -1.847996e-02 7.272659e-03 2.313443e-02 > Transition dipole moment: 0 -> 12 -1.888444e-03 -2.440949e-03 -4.478439e-02 4.489060e-02 -4.799946e-03 -6.204274e-03 -1.138306e-01 1.141006e-01 > Transition dipole moment: 0 -> 13 1.312698e-01 6.617884e-01 -2.683401e-02 6.752153e-01 3.336547e-01 1.682099e+00 -6.820528e-02 1.716226e+00 > Transition dipole moment: 0 -> 14 3.260712e-03 6.162078e-02 -6.393333e-03 6.203731e-02 8.287904e-03 1.566244e-01 -1.625023e-02 1.576831e-01 > Transition dipole moment: 0 -> 15 -5.672079e-03 1.329349e-01 -2.853782e-03 1.330864e-01 -1.441699e-02 3.378869e-01 -7.253592e-03 3.382721e-01 > Transition dipole moment: 0 -> 16 2.017529e-02 -8.625215e-03 2.099227e-02 3.036630e-02 5.128049e-02 -2.192311e-02 5.335705e-02 7.718346e-02 > Transition dipole moment: 0 -> 17 -2.904430e-02 8.460211e-03 2.869802e-02 4.169799e-02 -7.382326e-02 2.150372e-02 7.294310e-02 1.059858e-01 > Transition dipole moment: 0 -> 18 1.035225e-02 -3.816829e-03 7.279571e-03 1.321853e-02 2.631281e-02 -9.701413e-03 1.850283e-02 3.359815e-02 > Transition dipole moment: 0 -> 19 1.224953e-02 -6.662507e-03 2.702357e-02 3.040910e-02 3.113521e-02 -1.693441e-02 6.868707e-02 7.729223e-02 > Transition dipole moment: 0 -> 20 -1.284956e-01 2.547501e-01 -9.293813e-02 3.000771e-01 -3.266033e-01 6.475104e-01 -2.362252e-01 7.627200e-01 > Transition dipole moment: 0 -> 21 -6.988668e-02 9.285760e-02 2.551319e-01 2.803550e-01 -1.776343e-01 2.360205e-01 6.484807e-01 7.125916e-01 > Transition dipole moment: 0 -> 22 4.380375e-01 -1.072471e-01 -8.413229e-03 4.510539e-01 1.113381e+00 -2.725949e-01 -2.138430e-02 1.146465e+00 > Transition dipole moment: 0 -> 23 -5.719111e-04 -2.509520e-03 1.333049e-01 1.333297e-01 -1.453653e-03 -6.378565e-03 3.388272e-01 3.388904e-01 > Transition dipole moment: 0 -> 24 -2.156042e-02 4.340129e-03 6.719583e-02 7.070338e-02 -5.480114e-02 1.103151e-02 1.707948e-01 1.797101e-01 > Transition dipole moment: 0 -> 25 1.277728e-02 -8.816275e-02 -4.854991e-03 8.921603e-02 3.247660e-02 -2.240874e-01 -1.234016e-02 2.267646e-01 > Transition dipole moment: 0 -> 26 2.949555e-01 -1.221001e-01 -9.768938e-03 3.193785e-01 7.497023e-01 -3.103475e-01 -2.483017e-02 8.117793e-01 > Transition dipole moment: 0 -> 27 6.617068e-02 1.938490e-02 1.928044e-03 6.897862e-02 1.681891e-01 4.927151e-02 4.900600e-03 1.753262e-01 > Transition dipole moment: 0 -> 28 4.177859e-03 -3.213076e-03 -8.180183e-02 8.197145e-02 1.061906e-02 -8.166827e-03 -2.079196e-01 2.083507e-01 > Transition dipole moment: 0 -> 29 3.153622e-01 -1.217596e-02 4.809354e-03 3.156338e-01 8.015709e-01 -3.094820e-02 1.222416e-02 8.022612e-01 > Transition dipole moment: 0 -> 30 3.439297e-02 -3.982690e-03 -5.070368e-03 3.499209e-02 8.741822e-02 -1.012299e-02 -1.288759e-02 8.894105e-02 > Transition dipole moment: 0 -> 31 3.219233e-02 -2.587888e-03 6.341650e-03 3.291291e-02 8.182475e-02 -6.577756e-03 1.611887e-02 8.365629e-02 > Transition dipole moment: 0 -> 32 -6.129753e-03 1.250151e-04 8.140006e-02 8.163063e-02 -1.558028e-02 3.177566e-04 2.068984e-01 2.074844e-01 > Transition dipole moment: 0 -> 33 6.738897e-02 -7.004961e-02 -5.857242e-04 9.720372e-02 1.712857e-01 -1.780484e-01 -1.488763e-03 2.470673e-01 > Transition dipole moment: 0 -> 34 -5.191386e-04 5.201220e-03 -1.223291e-01 1.224407e-01 -1.319519e-03 1.322019e-02 -3.109297e-01 3.112134e-01 > Transition dipole moment: 0 -> 35 1.898872e-02 3.775363e-02 2.254439e-02 4.789736e-02 4.826452e-02 9.596017e-02 5.730214e-02 1.217430e-01 > Transition dipole moment: 0 -> 36 -6.957024e-02 -2.875184e-02 4.433993e-03 7.540787e-02 -1.768299e-01 -7.307990e-02 1.127009e-02 1.916677e-01 > Transition dipole moment: 0 -> 37 1.875685e-02 6.888930e-03 1.494603e-02 2.495317e-02 4.767516e-02 1.750992e-02 3.798904e-02 6.342464e-02 > Transition dipole moment: 0 -> 38 -7.173958e-03 3.214013e-03 4.356754e-03 8.987595e-03 -1.823439e-02 8.169207e-03 1.107377e-02 2.284419e-02 > Transition dipole moment: 0 -> 39 -3.141486e-02 1.850892e-02 -1.576636e-04 3.646229e-02 -7.984864e-02 4.704500e-02 -4.007410e-04 9.267792e-02 > Transition dipole moment: 0 -> 40 -6.744719e-01 -5.117857e-02 7.201855e-03 6.764491e-01 -1.714337e+00 -1.300830e-01 1.830529e-02 1.719362e+00 > Transition dipole moment: 0 -> 41 1.808952e-02 -1.356552e-03 -2.068656e-01 2.076595e-01 4.597897e-02 -3.448012e-03 -5.258001e-01 5.278178e-01 > Transition dipole moment: 0 -> 42 -2.416032e-01 3.052282e-01 -7.459072e-04 3.892774e-01 -6.140942e-01 7.758128e-01 -1.895907e-03 9.894446e-01 > Transition dipole moment: 0 -> 43 3.940397e-01 -1.882298e-02 -5.376310e-03 3.945256e-01 1.001549e+00 -4.784326e-02 -1.366522e-02 1.002784e+00 > Transition dipole moment: 0 -> 44 -3.806082e-03 2.730642e-02 1.481997e-01 1.507424e-01 -9.674097e-03 6.940600e-02 3.766861e-01 3.831491e-01 > Transition dipole moment: 0 -> 45 -9.194175e-03 1.481300e-01 -3.756528e-02 1.530954e-01 -2.336927e-02 3.765091e-01 -9.548144e-02 3.891297e-01 > Transition dipole moment: 0 -> 46 1.395207e-02 1.519915e-02 5.043556e-01 5.047774e-01 3.546263e-02 3.863239e-02 1.281944e+00 1.283016e+00 > Transition dipole moment: 0 -> 47 -4.299803e-01 -3.880970e-02 2.802482e-03 4.317373e-01 -1.092901e+00 -9.864443e-02 7.123200e-03 1.097367e+00 > Transition dipole moment: 0 -> 48 1.134670e-02 -8.242130e-04 -1.482780e-01 1.487138e-01 2.884044e-02 -2.094941e-03 -3.768851e-01 3.779928e-01 > Transition dipole moment: 0 -> 49 -1.227092e-01 2.085765e-01 -2.388868e-03 2.420071e-01 -3.118958e-01 5.301487e-01 -6.071898e-03 6.151207e-01 < Core kinetic: 5.423037e-06 1.475695e-04 < Core repulsion: 2.185245e+01 5.946402e+02 > Core kinetic: 8.344038e-03 2.270546e-01 > Core repulsion: 2.184046e+01 5.943140e+02 < (inc. core rep.): -1.202048e+01 -3.270964e+02 < Total: -1.202047e+01 -3.270963e+02 < Error: -1.536693e-07 -4.181588e-06 > (inc. core rep.): 3.800978e+00 1.034307e+02 > Total: 3.809322e+00 1.036577e+02 > Error: 6.604138e-03 1.797092e-01 < Atom coordinates: 0 C 1.676243e-05 3.778557e-02 -1.088038e-06 8.870295e-06 1.999526e-02 -5.757648e-07 < Atom coordinates: 1 C 2.822855e+00 -2.834036e-02 3.779709e-03 1.493790e+00 -1.499707e-02 2.000136e-03 < Atom coordinates: 2 H -6.614569e-01 1.967454e+00 1.886872e-03 -3.500279e-01 1.041132e+00 9.984898e-04 < Atom coordinates: 3 H -6.956358e-01 -9.835848e-01 -1.738524e+00 -3.681146e-01 -5.204907e-01 -9.199870e-01 < Atom coordinates: 4 H -6.992314e-01 -9.841622e-01 1.703764e+00 -3.700173e-01 -5.207962e-01 9.015933e-01 < Atom coordinates: 5 H 3.499624e+00 9.826550e-01 -1.702080e+00 1.851921e+00 5.199986e-01 -9.007017e-01 < Atom coordinates: 6 H 3.458247e+00 9.902144e-01 1.719655e+00 1.830025e+00 5.239989e-01 9.100022e-01 < Atom coordinates: 7 H 3.514933e+00 -1.965544e+00 1.614915e-07 1.860022e+00 -1.040121e+00 8.545763e-08 > Atom coordinates: 0 C -4.853156e-06 3.780860e-02 -5.327672e-07 -2.568180e-06 2.000745e-02 -2.819283e-07 > Atom coordinates: 1 C 2.822974e+00 -2.835148e-02 3.779358e-03 1.493853e+00 -1.500296e-02 1.999950e-03 > Atom coordinates: 2 H -6.627989e-01 1.969099e+00 1.882302e-03 -3.507381e-01 1.042002e+00 9.960712e-04 > Atom coordinates: 3 H -6.970419e-01 -9.845048e-01 -1.739879e+00 -3.688587e-01 -5.209775e-01 -9.207043e-01 > Atom coordinates: 4 H -7.006570e-01 -9.851020e-01 1.705108e+00 -3.707717e-01 -5.212935e-01 9.023045e-01 > Atom coordinates: 5 H 3.500638e+00 9.840100e-01 -1.704337e+00 1.852458e+00 5.207157e-01 -9.018962e-01 > Atom coordinates: 6 H 3.459207e+00 9.915780e-01 1.721928e+00 1.830533e+00 5.247205e-01 9.112051e-01 > Atom coordinates: 7 H 3.515970e+00 -1.968190e+00 -2.364226e-06 1.860571e+00 -1.041521e+00 -1.251095e-06 < Center of Mass: 1.409688e+00 4.008515e-03 9.965584e-04 7.459748e-01 2.121215e-03 5.273560e-04 > Center of Mass: 1.409688e+00 4.008513e-03 9.965584e-04 7.459748e-01 2.121214e-03 5.273560e-04 < Atom momenta: 0 C 2.130141e-03 -1.137911e-03 -1.383290e-04 1.774912e-01 -9.481497e-02 -1.152608e-02 < Atom momenta: 1 C -2.306379e-03 7.030008e-04 3.263613e-05 -1.921760e-01 5.857662e-02 2.719362e-03 < Atom momenta: 2 H -5.627285e-04 6.426568e-04 -3.039355e-05 -4.688861e-02 5.354853e-02 -2.532503e-03 < Atom momenta: 3 H -2.939319e-04 1.879853e-04 2.612103e-04 -2.449149e-02 1.566363e-02 2.176501e-02 < Atom momenta: 4 H -3.493794e-04 7.705547e-05 -1.358250e-04 -2.911158e-02 6.420546e-03 -1.131744e-02 < Atom momenta: 5 H 4.244568e-04 -2.815269e-05 -3.479312e-05 3.536731e-02 -2.345786e-03 -2.899091e-03 < Atom momenta: 6 H 5.103649e-04 -2.305229e-05 4.378704e-05 4.252549e-02 -1.920802e-03 3.648498e-03 < Atom momenta: 7 H 4.474557e-04 -4.215820e-04 1.707165e-06 3.728366e-02 -3.512776e-02 1.422473e-04 > Atom momenta: 0 C -6.079195e-04 1.790584e-03 -6.725525e-05 -5.065409e-02 1.491981e-01 -5.603956e-03 > Atom momenta: 1 C 1.282588e-02 -7.104528e-04 -1.200790e-05 1.068700e+00 -5.919755e-02 -1.000542e-03 > Atom momenta: 2 H -1.486512e-02 1.816571e-02 -7.903285e-05 -1.238617e+00 1.513634e+00 -6.585308e-03 > Atom momenta: 3 H -1.528160e-02 -9.613508e-03 -1.418011e-02 -1.273319e+00 -8.010329e-01 -1.181539e+00 > Atom momenta: 4 H -1.554326e-02 -9.935848e-03 1.418377e-02 -1.295122e+00 -8.278915e-01 1.181844e+00 > Atom momenta: 5 H 1.123462e-02 1.441246e-02 -2.408922e-02 9.361101e-01 1.200899e+00 -2.007203e+00 > Atom momenta: 6 H 1.074040e-02 1.450917e-02 2.426912e-02 8.949299e-01 1.208957e+00 2.022192e+00 > Atom momenta: 7 H 1.149699e-02 -2.861811e-02 -2.525604e-05 9.579717e-01 -2.384566e+00 -2.104426e-03 < Energy of MO: 0 occ -1.296584e+00 -3.528214e+01 < Energy of MO: 1 occ -8.489785e-01 -2.310207e+01 < Energy of MO: 2 occ -5.677395e-01 -1.544910e+01 < Energy of MO: 3 occ -5.624167e-01 -1.530426e+01 < Energy of MO: 4 occ -4.997374e-01 -1.359866e+01 < Energy of MO: 5 occ -4.380896e-01 -1.192112e+01 < Energy of MO: 6 occ -4.317444e-01 -1.174846e+01 < Energy of MO: 7 unocc 1.407259e-01 3.829378e+00 < Energy of MO: 8 unocc 1.509294e-01 4.107032e+00 < Energy of MO: 9 unocc 1.615426e-01 4.395833e+00 < Energy of MO: 10 unocc 1.659065e-01 4.514583e+00 < Energy of MO: 11 unocc 1.793037e-01 4.879142e+00 < Energy of MO: 12 unocc 1.903706e-01 5.180290e+00 < Energy of MO: 13 unocc 1.963503e-01 5.343007e+00 > Energy of MO: 0 occ -3.521535e+00 -9.582660e+01 > Energy of MO: 1 occ -3.071955e+00 -8.359281e+01 > Energy of MO: 2 occ -2.772591e+00 -7.544664e+01 > Energy of MO: 3 occ -2.770736e+00 -7.539616e+01 > Energy of MO: 4 occ -2.676409e+00 -7.282937e+01 > Energy of MO: 5 occ -2.611119e+00 -7.105272e+01 > Energy of MO: 6 occ -2.550735e+00 -6.940958e+01 > Energy of MO: 7 unocc -2.487628e+00 -6.769236e+01 > Energy of MO: 8 unocc -2.453451e+00 -6.676234e+01 > Energy of MO: 9 unocc -2.451525e+00 -6.670992e+01 > Energy of MO: 10 unocc -2.399856e+00 -6.530393e+01 > Energy of MO: 11 unocc -2.050079e+00 -5.578595e+01 > Energy of MO: 12 unocc -1.981554e+00 -5.392127e+01 > Energy of MO: 13 unocc -1.962461e+00 -5.340172e+01 < Electronic energy(SCF): -1.229907e+01 -3.346775e+02 > Electronic energy(SCF): 3.834610e+00 1.043459e+02 < Core repulsion energy: 2.185232e+01 5.946368e+02 > Core repulsion energy: 2.182539e+01 5.939037e+02 < Total Dipole moment(SCF): -1.959213e-02 -3.367418e-02 -1.467523e-02 4.163129e-02 -4.979823e-02 -8.559124e-02 -3.730072e-02 1.058162e-01 > Total Dipole moment(SCF): 6.762035e+00 -1.684918e-01 -1.803368e-02 6.764158e+00 1.718738e+01 -4.282635e-01 -4.583705e-02 1.719278e+01 < Electronic Dipole moment(SCF): 8.070073e-03 -2.239958e-02 -5.456486e-04 2.381523e-02 2.051208e-02 -5.693406e-02 -1.386901e-03 6.053228e-02 > Electronic Dipole moment(SCF): 6.791435e+00 -1.570048e-01 -3.900402e-03 6.793251e+00 1.726211e+01 -3.990664e-01 -9.913835e-03 1.726672e+01 < Core Dipole moment: -2.766220e-02 -1.127460e-02 -1.412958e-02 3.304480e-02 -7.031031e-02 -2.865717e-02 -3.591382e-02 8.399153e-02 > Core Dipole moment: -2.940000e-02 -1.148702e-02 -1.413328e-02 3.458412e-02 -7.472736e-02 -2.919710e-02 -3.592321e-02 8.790407e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.698846e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.685555e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.257870e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.740912e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.819945e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.837970e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.849120e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.338194e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -7.686966e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.549068e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Excitation energies: 1 2.785916e-01 7.580925e+00 -6.391677e-01 (6 -> 9) < Excitation energies: 2 2.791859e-01 7.597095e+00 9.099807e-01 (6 -> 7) < Excitation energies: 3 2.837410e-01 7.721046e+00 9.016895e-01 (5 -> 7) < Excitation energies: 4 2.901064e-01 7.894259e+00 8.681947e-01 (6 -> 8) < Excitation energies: 5 2.945372e-01 8.014828e+00 8.257187e-01 (5 -> 8) < Excitation energies: 6 3.063544e-01 8.336395e+00 5.971178e-01 (5 -> 13) < Excitation energies: 7 3.213123e-01 8.743422e+00 9.390053e-01 (4 -> 7) < Excitation energies: 8 3.312427e-01 9.013646e+00 7.350537e-01 (6 -> 10) < Excitation energies: 9 3.371201e-01 9.173578e+00 7.246682e-01 (6 -> 11) < Excitation energies: 10 3.403750e-01 9.262150e+00 8.914198e-01 (5 -> 11) < Excitation energies: 11 3.507015e-01 9.543151e+00 6.573620e-01 (5 -> 10) < Excitation energies: 12 3.544556e-01 9.645305e+00 -6.198242e-01 (5 -> 9) < Excitation energies: 13 3.573097e-01 9.722970e+00 7.044882e-01 (5 -> 12) < Excitation energies: 14 3.660112e-01 9.959752e+00 6.200020e-01 (6 -> 12) < Excitation energies: 15 3.672363e-01 9.993088e+00 6.637290e-01 (6 -> 13) < Excitation energies: 16 3.991812e-01 1.086236e+01 9.032562e-01 (4 -> 8) < Excitation energies: 17 4.017519e-01 1.093231e+01 9.525472e-01 (4 -> 9) < Excitation energies: 18 4.075193e-01 1.108925e+01 9.359244e-01 (4 -> 10) < Excitation energies: 19 4.146133e-01 1.128229e+01 9.605911e-01 (4 -> 12) < Excitation energies: 20 4.178604e-01 1.137065e+01 8.660333e-01 (4 -> 13) < Excitation energies: 21 4.190026e-01 1.140173e+01 8.263200e-01 (4 -> 11) < Excitation energies: 22 4.282027e-01 1.165208e+01 8.721074e-01 (3 -> 7) < Excitation energies: 23 4.341236e-01 1.181320e+01 8.508907e-01 (2 -> 7) < Excitation energies: 24 4.744128e-01 1.290953e+01 8.918895e-01 (3 -> 8) < Excitation energies: 25 4.770034e-01 1.298003e+01 8.698086e-01 (3 -> 9) < Excitation energies: 26 4.806668e-01 1.307971e+01 8.767848e-01 (2 -> 8) < Excitation energies: 27 4.827368e-01 1.313604e+01 8.720995e-01 (3 -> 10) < Excitation energies: 28 4.852530e-01 1.320451e+01 8.752238e-01 (2 -> 9) < Excitation energies: 29 4.895217e-01 1.332067e+01 8.844430e-01 (2 -> 10) < Excitation energies: 30 4.944534e-01 1.345487e+01 -8.751106e-01 (3 -> 11) < Excitation energies: 31 4.970253e-01 1.352485e+01 7.245360e-01 (3 -> 12) < Excitation energies: 32 4.978424e-01 1.354709e+01 8.229300e-01 (2 -> 11) < Excitation energies: 33 5.073056e-01 1.380460e+01 -7.406315e-01 (2 -> 12) < Excitation energies: 34 5.152321e-01 1.402029e+01 7.098775e-01 (3 -> 13) < Excitation energies: 35 5.155162e-01 1.402802e+01 -7.847859e-01 (2 -> 13) < Excitation energies: 36 7.253980e-01 1.973924e+01 9.894197e-01 (1 -> 7) < Excitation energies: 37 7.454574e-01 2.028509e+01 9.789488e-01 (1 -> 8) < Excitation energies: 38 7.498391e-01 2.040432e+01 9.842736e-01 (1 -> 9) < Excitation energies: 39 7.530932e-01 2.049287e+01 9.709712e-01 (1 -> 10) < Excitation energies: 40 7.742339e-01 2.106814e+01 9.737889e-01 (1 -> 11) < Excitation energies: 41 7.770344e-01 2.114435e+01 9.848210e-01 (1 -> 12) < Excitation energies: 42 7.811111e-01 2.125529e+01 9.831544e-01 (1 -> 13) < Excitation energies: 43 1.131939e+00 3.080187e+01 9.018887e-01 (0 -> 7) < Excitation energies: 44 1.188843e+00 3.235032e+01 9.883774e-01 (0 -> 8) < Excitation energies: 45 1.193221e+00 3.246946e+01 9.914974e-01 (0 -> 9) < Excitation energies: 46 1.196963e+00 3.257128e+01 9.813935e-01 (0 -> 10) < Excitation energies: 47 1.206716e+00 3.283668e+01 9.124442e-01 (0 -> 11) < Excitation energies: 48 1.218146e+00 3.314772e+01 9.936675e-01 (0 -> 12) < Excitation energies: 49 1.223462e+00 3.329237e+01 9.936162e-01 (0 -> 13) > Excitation energies: 1 -5.232211e-02 -1.423768e+00 1.328888e-03 (6 -> 7) > Excitation energies: 2 -3.410532e-02 -9.280605e-01 2.954476e-02 (6 -> 7) > Excitation energies: 3 -1.934667e-02 -5.264539e-01 2.952319e-02 (6 -> 8) > Excitation energies: 4 2.695223e-02 7.334134e-01 9.776368e-01 (6 -> 7) > Excitation energies: 5 5.903527e-02 1.606444e+00 9.270349e-01 (6 -> 8) > Excitation energies: 6 6.014184e-02 1.636556e+00 9.273513e-01 (6 -> 9) > Excitation energies: 7 9.518559e-02 2.590153e+00 1.992103e-02 (6 -> 7) > Excitation energies: 8 9.788415e-02 2.663584e+00 7.615161e-02 (6 -> 7) > Excitation energies: 9 1.588332e-01 4.322107e+00 8.497439e-02 (6 -> 11) > Excitation energies: 10 2.087250e-01 5.679742e+00 4.752826e-02 (6 -> 8) > Excitation energies: 11 2.102613e-01 5.721546e+00 4.922414e-02 (6 -> 9) > Excitation energies: 12 2.127176e-01 5.788388e+00 1.824983e-01 (6 -> 10) > Excitation energies: 13 2.674614e-01 7.278054e+00 9.289541e-01 (5 -> 11) > Excitation energies: 14 2.800162e-01 7.619691e+00 8.057766e-02 (5 -> 11) > Excitation energies: 15 2.830229e-01 7.701508e+00 1.637039e-01 (5 -> 11) > Excitation energies: 16 3.159378e-01 8.597174e+00 6.751295e-02 (5 -> 12) > Excitation energies: 17 3.178093e-01 8.648099e+00 8.651403e-02 (5 -> 12) > Excitation energies: 18 3.178638e-01 8.649585e+00 2.827929e-02 (5 -> 12) > Excitation energies: 19 3.197383e-01 8.700592e+00 9.357907e-02 (5 -> 12) > Excitation energies: 20 3.219939e-01 8.761969e+00 6.496793e-01 (5 -> 13) > Excitation energies: 21 3.227490e-01 8.782516e+00 8.870704e-01 (5 -> 12) > Excitation energies: 22 3.482565e-01 9.476618e+00 4.816958e-01 (6 -> 11) > Excitation energies: 23 3.684825e-01 1.002700e+01 8.916142e-01 (6 -> 12) > Excitation energies: 24 3.695029e-01 1.005477e+01 2.196798e-01 (6 -> 12) > Excitation energies: 25 3.868810e-01 1.052765e+01 8.880513e-01 (6 -> 13) > Excitation energies: 26 4.212338e-01 1.146245e+01 6.004194e-01 (6 -> 11) > Excitation energies: 27 5.118530e-01 1.392834e+01 2.745717e-01 (4 -> 11) > Excitation energies: 28 5.552697e-01 1.510978e+01 1.439809e-01 (4 -> 10) > Excitation energies: 29 5.781054e-01 1.573118e+01 9.248371e-01 (4 -> 11) > Excitation energies: 30 5.854951e-01 1.593226e+01 9.139427e-02 (4 -> 11) > Excitation energies: 31 5.864042e-01 1.595700e+01 8.592237e-02 (4 -> 11) > Excitation energies: 32 6.192777e-01 1.685154e+01 9.260004e-01 (4 -> 12) > Excitation energies: 33 6.361286e-01 1.731008e+01 9.287901e-01 (4 -> 13) > Excitation energies: 34 7.139607e-01 1.942801e+01 7.520908e-01 (3 -> 11) > Excitation energies: 35 7.192994e-01 1.957329e+01 7.509446e-01 (2 -> 11) > Excitation energies: 36 7.841598e-01 2.133824e+01 8.049404e-01 (3 -> 12) > Excitation energies: 37 7.877485e-01 2.143590e+01 8.038971e-01 (2 -> 12) > Excitation energies: 38 8.013233e-01 2.180529e+01 7.459552e-01 (3 -> 13) > Excitation energies: 39 8.069510e-01 2.195843e+01 7.446327e-01 (2 -> 13) > Excitation energies: 40 9.003691e-01 2.450049e+01 9.454096e-01 (1 -> 11) > Excitation energies: 41 9.347924e-01 2.543720e+01 9.472996e-01 (1 -> 12) > Excitation energies: 42 9.524819e-01 2.591856e+01 9.350368e-01 (1 -> 13) > Excitation energies: 43 1.007449e+00 2.741431e+01 9.738370e-01 (0 -> 7) > Excitation energies: 44 1.051635e+00 2.861668e+01 9.928150e-01 (0 -> 8) > Excitation energies: 45 1.053332e+00 2.866286e+01 9.950615e-01 (0 -> 9) > Excitation energies: 46 1.077150e+00 2.931099e+01 9.836855e-01 (0 -> 10) > Excitation energies: 47 1.424480e+00 3.876239e+01 9.858118e-01 (0 -> 11) > Excitation energies: 48 1.482269e+00 4.033491e+01 9.791220e-01 (0 -> 12) > Excitation energies: 49 1.500543e+00 4.083219e+01 9.780154e-01 (0 -> 13) < Total dipole moment: 0 -1.959213e-02 -3.367418e-02 -1.467523e-02 4.163129e-02 -4.979823e-02 -8.559124e-02 -3.730072e-02 1.058162e-01 < Total dipole moment: 1 -1.958816e-02 -2.156835e-02 3.898640e-03 2.939539e-02 -4.978814e-02 -5.482129e-02 9.909355e-03 7.471565e-02 < Total dipole moment: 2 -7.365219e-03 -3.598727e-02 -1.058441e-02 3.822773e-02 -1.872052e-02 -9.147053e-02 -2.690290e-02 9.716523e-02 < Total dipole moment: 3 -6.823244e-02 -3.940785e-02 -2.061959e-02 8.144821e-02 -1.734296e-01 -1.001648e-01 -5.240978e-02 2.070208e-01 < Total dipole moment: 4 4.241742e-02 -6.011104e-02 -3.950477e-02 8.350570e-02 1.078143e-01 -1.527871e-01 -1.004111e-01 2.122504e-01 < Total dipole moment: 5 -2.845046e-03 -5.839406e-02 -4.278047e-02 7.244397e-02 -7.231388e-03 -1.484229e-01 -1.087371e-01 1.841342e-01 < Total dipole moment: 6 4.770146e-03 -2.529304e-02 -1.307765e-02 2.887070e-02 1.212450e-02 -6.428851e-02 -3.324008e-02 7.338201e-02 < Total dipole moment: 7 -6.487553e-02 -5.235488e-02 -2.662117e-02 8.751317e-02 -1.648972e-01 -1.330729e-01 -6.766429e-02 2.224363e-01 < Total dipole moment: 8 2.782823e-02 -9.063729e-03 -4.531207e-03 2.961576e-02 7.073232e-02 -2.303771e-02 -1.151718e-02 7.527577e-02 < Total dipole moment: 9 -1.538732e-02 -3.273327e-02 6.218167e-03 3.670017e-02 -3.911067e-02 -8.319970e-02 1.580501e-02 9.328254e-02 < Total dipole moment: 10 -3.107337e-02 -3.280324e-02 -1.592771e-02 4.790928e-02 -7.898065e-02 -8.337754e-02 -4.048422e-02 1.217733e-01 < Total dipole moment: 11 -1.974325e-02 -1.384920e-02 2.835965e-03 2.428248e-02 -5.018235e-02 -3.520116e-02 7.208305e-03 6.171993e-02 < Total dipole moment: 12 -1.769172e-02 -2.057073e-02 7.400897e-03 2.812339e-02 -4.496788e-02 -5.228558e-02 1.881121e-02 7.148254e-02 < Total dipole moment: 13 2.141571e-02 -1.051993e-02 1.859213e-03 2.393236e-02 5.443330e-02 -2.673900e-02 4.725650e-03 6.083001e-02 < Total dipole moment: 14 2.363610e-02 -1.962596e-02 -8.867807e-03 3.197626e-02 6.007699e-02 -4.988422e-02 -2.253972e-02 8.127557e-02 < Total dipole moment: 15 2.885582e-02 -1.747701e-02 -4.335066e-03 3.401318e-02 7.334418e-02 -4.442213e-02 -1.101864e-02 8.645291e-02 < Total dipole moment: 16 1.440981e-03 -7.591044e-02 -5.734396e-02 9.514621e-02 3.662609e-03 -1.929451e-01 -1.457538e-01 2.418376e-01 < Total dipole moment: 17 -9.282077e-02 -5.479511e-02 1.627171e-02 1.090090e-01 -2.359269e-01 -1.392753e-01 4.135858e-02 2.770734e-01 < Total dipole moment: 18 6.358834e-03 -8.385722e-03 -3.000470e-02 3.179681e-02 1.616255e-02 -2.131438e-02 -7.626436e-02 8.081945e-02 < Total dipole moment: 19 3.446367e-02 -2.583802e-02 -8.543941e-03 4.391295e-02 8.759793e-02 -6.567372e-02 -2.171654e-02 1.116156e-01 < Total dipole moment: 20 -3.429324e-02 -2.998172e-02 -1.710527e-02 4.865717e-02 -8.716474e-02 -7.620596e-02 -4.347727e-02 1.236742e-01 < Total dipole moment: 21 -2.878263e-02 -4.025198e-02 -1.701884e-02 5.232879e-02 -7.315815e-02 -1.023103e-01 -4.325758e-02 1.330065e-01 < Total dipole moment: 22 -9.876215e-02 -5.758135e-02 -1.461269e-02 1.152524e-01 -2.510284e-01 -1.463572e-01 -3.714175e-02 2.929423e-01 < Total dipole moment: 23 -5.238777e-02 -2.932385e-02 -2.788594e-02 6.619662e-02 -1.331565e-01 -7.453380e-02 -7.087899e-02 1.682551e-01 < Total dipole moment: 24 -3.369736e-02 -8.230723e-02 -4.694673e-02 1.005683e-01 -8.565015e-02 -2.092042e-01 -1.193267e-01 2.556192e-01 < Total dipole moment: 25 -1.035902e-01 -5.067853e-02 2.065755e-02 1.171579e-01 -2.633000e-01 -1.288120e-01 5.250626e-02 2.977857e-01 < Total dipole moment: 26 -1.846142e-03 -5.873626e-02 -5.758130e-02 8.227370e-02 -4.692427e-03 -1.492927e-01 -1.463571e-01 2.091189e-01 < Total dipole moment: 27 -3.655048e-02 -1.677601e-02 -1.537512e-02 4.305539e-02 -9.290208e-02 -4.264038e-02 -3.907967e-02 1.094359e-01 < Total dipole moment: 28 -7.657884e-02 -3.151890e-02 9.219657e-03 8.332324e-02 -1.946440e-01 -8.011306e-02 2.343404e-02 2.117866e-01 < Total dipole moment: 29 -5.305645e-03 6.616895e-03 -2.606516e-02 2.741032e-02 -1.348561e-02 1.681847e-02 -6.625104e-02 6.967010e-02 < Total dipole moment: 30 -7.128925e-02 -5.242545e-02 -9.037254e-03 8.895087e-02 -1.811992e-01 -1.332522e-01 -2.297041e-02 2.260906e-01 < Total dipole moment: 31 -1.560235e-02 -2.682663e-02 -7.033064e-03 3.182084e-02 -3.965723e-02 -6.818651e-02 -1.787627e-02 8.088051e-02 < Total dipole moment: 32 -2.334065e-02 -2.733220e-02 -2.179070e-02 4.203177e-02 -5.932603e-02 -6.947154e-02 -5.538644e-02 1.068341e-01 < Total dipole moment: 33 -8.708562e-03 -1.576786e-02 -7.486922e-03 1.950688e-02 -2.213496e-02 -4.007791e-02 -1.902986e-02 4.958156e-02 < Total dipole moment: 34 -2.954722e-02 -2.213886e-02 -8.551177e-03 3.789842e-02 -7.510156e-02 -5.627139e-02 -2.173493e-02 9.632819e-02 < Total dipole moment: 35 -2.114706e-02 -1.305112e-02 -1.385077e-02 2.844950e-02 -5.375048e-02 -3.317264e-02 -3.520515e-02 7.231142e-02 < Total dipole moment: 36 -3.977668e-02 -5.017798e-02 -2.308776e-02 6.806657e-02 -1.011022e-01 -1.275397e-01 -5.868325e-02 1.730080e-01 < Total dipole moment: 37 3.104471e-02 -8.301463e-02 -6.247087e-02 1.084334e-01 7.890779e-02 -2.110022e-01 -1.587851e-01 2.756104e-01 < Total dipole moment: 38 -6.970105e-02 -5.156119e-02 2.315146e-02 8.973730e-02 -1.771624e-01 -1.310555e-01 5.884515e-02 2.280895e-01 < Total dipole moment: 39 3.996087e-02 -1.377337e-03 -2.601083e-02 4.770043e-02 1.015704e-01 -3.500841e-03 -6.611294e-02 1.212424e-01 < Total dipole moment: 40 3.925067e-03 -4.040841e-02 -1.356510e-02 4.280488e-02 9.976527e-03 -1.027079e-01 -3.447906e-02 1.087992e-01 < Total dipole moment: 41 6.902065e-02 -2.014266e-02 -3.042116e-03 7.196410e-02 1.754330e-01 -5.119756e-02 -7.732290e-03 1.829145e-01 < Total dipole moment: 42 -4.415389e-03 -2.311685e-02 -1.088343e-02 2.592939e-02 -1.122280e-02 -5.875718e-02 -2.766293e-02 6.590596e-02 < Total dipole moment: 43 -8.582089e-02 -7.414306e-02 -3.345777e-02 1.182448e-01 -2.181350e-01 -1.884529e-01 -8.504118e-02 3.005484e-01 < Total dipole moment: 44 -2.010024e-02 -1.099356e-01 -7.559905e-02 1.349262e-01 -5.108972e-02 -2.794284e-01 -1.921537e-01 3.429481e-01 < Total dipole moment: 45 -1.240838e-01 -7.811454e-02 1.158719e-02 1.470814e-01 -3.153896e-01 -1.985474e-01 2.945171e-02 3.738436e-01 < Total dipole moment: 46 -1.215262e-02 -2.698530e-02 -3.879722e-02 4.879669e-02 -3.088887e-02 -6.858981e-02 -9.861271e-02 1.240288e-01 < Total dipole moment: 47 -5.590902e-02 -6.887320e-02 -2.692310e-02 9.270485e-02 -1.421066e-01 -1.750583e-01 -6.843170e-02 2.356323e-01 < Total dipole moment: 48 1.818691e-02 -4.583722e-02 -1.530249e-02 5.163313e-02 4.622651e-02 -1.165066e-01 -3.889505e-02 1.312384e-01 < Total dipole moment: 49 -5.747225e-02 -4.929606e-02 -2.269023e-02 7.904434e-02 -1.460799e-01 -1.252981e-01 -5.767282e-02 2.009107e-01 > Total dipole moment: 0 6.762035e+00 -1.684918e-01 -1.803368e-02 6.764158e+00 1.718738e+01 -4.282635e-01 -4.583705e-02 1.719278e+01 > Total dipole moment: 1 6.762037e+00 -1.684918e-01 -1.803367e-02 6.764160e+00 1.718739e+01 -4.282636e-01 -4.583703e-02 1.719278e+01 > Total dipole moment: 2 6.763026e+00 -1.685040e-01 -1.802979e-02 6.765149e+00 1.718990e+01 -4.282946e-01 -4.582717e-02 1.719530e+01 > Total dipole moment: 3 6.763145e+00 -1.685213e-01 -1.803979e-02 6.765269e+00 1.719020e+01 -4.283384e-01 -4.585258e-02 1.719560e+01 > Total dipole moment: 4 7.843588e+00 -1.818184e-01 -1.376082e-02 7.845707e+00 1.993642e+01 -4.621363e-01 -3.497651e-02 1.994180e+01 > Total dipole moment: 5 7.900680e+00 -2.006100e-01 -2.473176e-02 7.903265e+00 2.008153e+01 -5.098998e-01 -6.286186e-02 2.008810e+01 > Total dipole moment: 6 7.894857e+00 -2.012810e-01 -2.080803e-02 7.897450e+00 2.006673e+01 -5.116052e-01 -5.288875e-02 2.007332e+01 > Total dipole moment: 7 6.762511e+00 -1.685196e-01 -1.803408e-02 6.764635e+00 1.718859e+01 -4.283343e-01 -4.583806e-02 1.719399e+01 > Total dipole moment: 8 6.768586e+00 -1.689028e-01 -1.803128e-02 6.770717e+00 1.720403e+01 -4.293083e-01 -4.583094e-02 1.720945e+01 > Total dipole moment: 9 6.758241e+00 -1.713439e-01 -1.824070e-02 6.760437e+00 1.717774e+01 -4.355129e-01 -4.636325e-02 1.718332e+01 > Total dipole moment: 10 6.764886e+00 -1.685813e-01 -1.805339e-02 6.767011e+00 1.719463e+01 -4.284910e-01 -4.588714e-02 1.720003e+01 > Total dipole moment: 11 6.765159e+00 -1.685953e-01 -1.803928e-02 6.767283e+00 1.719532e+01 -4.285265e-01 -4.585130e-02 1.720072e+01 > Total dipole moment: 12 6.728110e+00 -1.764015e-01 -1.962271e-02 6.730451e+00 1.710115e+01 -4.483680e-01 -4.987596e-02 1.710710e+01 > Total dipole moment: 13 6.642999e+00 -5.300801e-01 -3.972594e-02 6.664232e+00 1.688482e+01 -1.347330e+00 -1.009733e-01 1.693879e+01 > Total dipole moment: 14 6.761175e+00 -1.710362e-01 -1.819620e-02 6.763362e+00 1.718520e+01 -4.347307e-01 -4.625013e-02 1.719076e+01 > Total dipole moment: 15 6.759976e+00 -1.773705e-01 -1.867561e-02 6.762328e+00 1.718215e+01 -4.508310e-01 -4.746867e-02 1.718813e+01 > Total dipole moment: 16 6.764382e+00 -1.707644e-01 -1.802277e-02 6.766561e+00 1.719335e+01 -4.340400e-01 -4.580932e-02 1.719889e+01 > Total dipole moment: 17 6.764843e+00 -1.720492e-01 -1.801968e-02 6.767054e+00 1.719452e+01 -4.373056e-01 -4.580146e-02 1.720014e+01 > Total dipole moment: 18 6.763366e+00 -1.687766e-01 -1.803724e-02 6.765495e+00 1.719076e+01 -4.289875e-01 -4.584610e-02 1.719618e+01 > Total dipole moment: 19 6.765107e+00 -1.731436e-01 -1.801142e-02 6.767346e+00 1.719519e+01 -4.400872e-01 -4.578047e-02 1.720088e+01 > Total dipole moment: 20 6.576666e+00 8.539130e-02 -2.408998e-02 6.577265e+00 1.671622e+01 2.170431e-01 -6.123063e-02 1.671774e+01 > Total dipole moment: 21 6.894181e+00 -5.907537e-01 -1.626741e-02 6.919464e+00 1.752326e+01 -1.501546e+00 -4.134763e-02 1.758753e+01 > Total dipole moment: 22 6.622687e+00 -1.417589e-01 -2.378971e-02 6.624247e+00 1.683320e+01 -3.603153e-01 -6.046743e-02 1.683716e+01 > Total dipole moment: 23 6.559420e+00 -6.650549e-01 -1.827277e-02 6.593073e+00 1.667238e+01 -1.690401e+00 -4.644477e-02 1.675792e+01 > Total dipole moment: 24 6.745221e+00 -1.978186e-01 -1.836623e-02 6.748146e+00 1.714464e+01 -5.028049e-01 -4.668232e-02 1.715208e+01 > Total dipole moment: 25 6.455909e+00 7.595998e-01 -1.159768e-02 6.500453e+00 1.640929e+01 1.930710e+00 -2.947838e-02 1.652251e+01 > Total dipole moment: 26 6.327122e+00 -1.773621e-01 -3.316861e-02 6.329695e+00 1.608194e+01 -4.508097e-01 -8.430622e-02 1.608848e+01 > Total dipole moment: 27 6.667855e+00 -2.034726e-01 -2.053210e-02 6.670990e+00 1.694800e+01 -5.171760e-01 -5.218740e-02 1.695597e+01 > Total dipole moment: 28 6.709518e+00 -1.903339e-01 -1.902344e-02 6.712244e+00 1.705390e+01 -4.837807e-01 -4.835278e-02 1.706083e+01 > Total dipole moment: 29 5.733217e+00 -5.285871e-01 -4.158803e-02 5.757683e+00 1.457239e+01 -1.343535e+00 -1.057062e-01 1.463457e+01 > Total dipole moment: 30 6.752102e+00 -1.722137e-01 -1.827813e-02 6.754323e+00 1.716214e+01 -4.377236e-01 -4.645838e-02 1.716778e+01 > Total dipole moment: 31 6.753454e+00 -1.716663e-01 -1.825059e-02 6.755660e+00 1.716557e+01 -4.363324e-01 -4.638839e-02 1.717118e+01 > Total dipole moment: 32 6.067132e+00 -6.570159e-01 -1.660176e-02 6.102625e+00 1.542111e+01 -1.669968e+00 -4.219747e-02 1.551133e+01 > Total dipole moment: 33 5.932786e+00 7.380886e-01 -1.039422e-02 5.978531e+00 1.507964e+01 1.876034e+00 -2.641948e-02 1.519591e+01 > Total dipole moment: 34 5.377474e+00 -5.857837e-01 -4.371305e-02 5.409462e+00 1.366818e+01 -1.488914e+00 -1.111075e-01 1.374948e+01 > Total dipole moment: 35 5.384569e+00 -5.859582e-01 -4.328531e-02 5.416531e+00 1.368621e+01 -1.489358e+00 -1.100203e-01 1.376745e+01 > Total dipole moment: 36 5.782155e+00 -6.767284e-01 -1.502718e-02 5.821641e+00 1.469677e+01 -1.720072e+00 -3.819528e-02 1.479714e+01 > Total dipole moment: 37 5.789334e+00 -6.787441e-01 -1.394871e-02 5.829003e+00 1.471502e+01 -1.725196e+00 -3.545410e-02 1.481585e+01 > Total dipole moment: 38 5.650075e+00 8.133597e-01 -7.888355e-03 5.708324e+00 1.436106e+01 2.067355e+00 -2.005020e-02 1.450912e+01 > Total dipole moment: 39 5.658495e+00 8.137019e-01 -7.482942e-03 5.716707e+00 1.438246e+01 2.068224e+00 -1.901974e-02 1.453042e+01 > Total dipole moment: 40 6.095288e+00 -5.557223e-01 -4.146414e-02 6.120709e+00 1.549268e+01 -1.412505e+00 -1.053914e-01 1.555729e+01 > Total dipole moment: 41 6.423824e+00 -6.701820e-01 -1.501677e-02 6.458706e+00 1.632774e+01 -1.703433e+00 -3.816884e-02 1.641640e+01 > Total dipole moment: 42 6.303248e+00 7.333850e-01 -9.014585e-03 6.345776e+00 1.602126e+01 1.864079e+00 -2.291279e-02 1.612936e+01 > Total dipole moment: 43 7.416787e+00 -1.747149e-01 -1.098512e-02 7.418852e+00 1.885160e+01 -4.440812e-01 -2.792140e-02 1.885685e+01 > Total dipole moment: 44 7.478838e+00 -1.860692e-01 -2.170390e-02 7.481183e+00 1.900931e+01 -4.729408e-01 -5.516583e-02 1.901528e+01 > Total dipole moment: 45 7.477929e+00 -1.870232e-01 -1.637439e-02 7.480286e+00 1.900700e+01 -4.753657e-01 -4.161956e-02 1.901299e+01 > Total dipole moment: 46 5.365695e+00 -3.324792e-01 -6.141008e-02 5.376337e+00 1.363824e+01 -8.450780e-01 -1.560889e-01 1.366529e+01 > Total dipole moment: 47 5.727649e+00 -5.943139e-01 -4.383294e-02 5.758567e+00 1.455823e+01 -1.510596e+00 -1.114123e-01 1.463682e+01 > Total dipole moment: 48 6.132641e+00 -6.888843e-01 -1.485631e-02 6.171229e+00 1.558762e+01 -1.750970e+00 -3.776099e-02 1.568570e+01 > Total dipole moment: 49 6.003321e+00 8.027751e-01 -8.099305e-03 6.056762e+00 1.525892e+01 2.040451e+00 -2.058638e-02 1.539476e+01 < Electronic dipole moment: 0 8.070073e-03 -2.239958e-02 -5.456486e-04 2.381523e-02 2.051208e-02 -5.693406e-02 -1.386901e-03 6.053228e-02 < Electronic dipole moment: 1 8.074045e-03 -1.029375e-02 1.802822e-02 2.227484e-02 2.052218e-02 -2.616412e-02 4.582318e-02 5.661700e-02 < Electronic dipole moment: 2 2.029698e-02 -2.471267e-02 3.545169e-03 3.217533e-02 5.158979e-02 -6.281335e-02 9.010923e-03 8.178154e-02 < Electronic dipole moment: 3 -4.057024e-02 -2.813325e-02 -6.490010e-03 4.979502e-02 -1.031193e-01 -7.150760e-02 -1.649596e-02 1.265663e-01 < Electronic dipole moment: 4 7.007962e-02 -4.883644e-02 -2.537519e-02 8.910697e-02 1.781247e-01 -1.241299e-01 -6.449732e-02 2.264874e-01 < Electronic dipole moment: 5 2.481715e-02 -4.711946e-02 -2.865089e-02 6.047320e-02 6.307893e-02 -1.197657e-01 -7.282330e-02 1.537076e-01 < Electronic dipole moment: 6 3.243235e-02 -1.401844e-02 1.051931e-03 3.534799e-02 8.243482e-02 -3.563134e-02 2.673742e-03 8.984565e-02 < Electronic dipole moment: 7 -3.721333e-02 -4.108028e-02 -1.249159e-02 5.681955e-02 -9.458687e-02 -1.044157e-01 -3.175047e-02 1.444209e-01 < Electronic dipole moment: 8 5.549043e-02 2.210868e-03 9.598374e-03 5.635783e-02 1.410426e-01 5.619468e-03 2.439664e-02 1.432473e-01 < Electronic dipole moment: 9 1.227488e-02 -2.145868e-02 2.034775e-02 3.201841e-02 3.119965e-02 -5.454252e-02 5.171883e-02 8.138269e-02 < Electronic dipole moment: 10 -3.411173e-03 -2.152865e-02 -1.798132e-03 2.187126e-02 -8.670339e-03 -5.472037e-02 -4.570397e-03 5.559120e-02 < Electronic dipole moment: 11 7.918950e-03 -2.574603e-03 1.696555e-02 1.889889e-02 2.012797e-02 -6.543990e-03 4.312213e-02 4.803620e-02 < Electronic dipole moment: 12 9.970481e-03 -9.296128e-03 2.153048e-02 2.548313e-02 2.534244e-02 -2.362841e-02 5.472503e-02 6.477167e-02 < Electronic dipole moment: 13 4.907791e-02 7.546686e-04 1.598879e-02 5.162220e-02 1.247436e-01 1.918177e-03 4.063947e-02 1.312106e-01 < Electronic dipole moment: 14 5.129830e-02 -8.351360e-03 5.261775e-03 5.223933e-02 1.303873e-01 -2.122704e-02 1.337410e-02 1.327791e-01 < Electronic dipole moment: 15 5.651802e-02 -6.202408e-03 9.794515e-03 5.769479e-02 1.436545e-01 -1.576495e-02 2.489518e-02 1.466456e-01 < Electronic dipole moment: 16 2.910318e-02 -6.463584e-02 -4.321438e-02 8.301969e-02 7.397292e-02 -1.642880e-01 -1.098400e-01 2.110151e-01 < Electronic dipole moment: 17 -6.515857e-02 -4.352052e-02 3.040129e-02 8.404709e-02 -1.656166e-01 -1.106181e-01 7.727240e-02 2.136264e-01 < Electronic dipole moment: 18 3.402103e-02 2.888875e-03 -1.587512e-02 3.765363e-02 8.647286e-02 7.342790e-03 -4.035054e-02 9.570600e-02 < Electronic dipole moment: 19 6.212587e-02 -1.456343e-02 5.585640e-03 6.405401e-02 1.579082e-01 -3.701654e-02 1.419728e-02 1.628091e-01 < Electronic dipole moment: 20 -6.631040e-03 -1.870713e-02 -2.975690e-03 2.006943e-02 -1.685443e-02 -4.754878e-02 -7.563452e-03 5.101141e-02 < Electronic dipole moment: 21 -1.120425e-03 -2.897738e-02 -2.889257e-03 2.914261e-02 -2.847836e-03 -7.365317e-02 -7.343761e-03 7.407314e-02 < Electronic dipole moment: 22 -7.109995e-02 -4.630675e-02 -4.831054e-04 8.485135e-02 -1.807181e-01 -1.177001e-01 -1.227932e-03 2.156707e-01 < Electronic dipole moment: 23 -2.472557e-02 -1.804925e-02 -1.375635e-02 3.356139e-02 -6.284615e-02 -4.587663e-02 -3.496517e-02 8.530455e-02 < Electronic dipole moment: 24 -6.035155e-03 -7.103264e-02 -3.281715e-02 7.847945e-02 -1.533984e-02 -1.805470e-01 -8.341289e-02 1.994749e-01 < Electronic dipole moment: 25 -7.592796e-02 -3.940394e-02 3.478713e-02 9.234647e-02 -1.929897e-01 -1.001548e-01 8.842008e-02 2.347214e-01 < Electronic dipole moment: 26 2.581606e-02 -4.746166e-02 -4.345171e-02 6.933347e-02 6.561789e-02 -1.206355e-01 -1.104433e-01 1.762281e-01 < Electronic dipole moment: 27 -8.888282e-03 -5.501416e-03 -1.245541e-03 1.052704e-02 -2.259177e-02 -1.398321e-02 -3.165850e-03 2.675706e-02 < Electronic dipole moment: 28 -4.891664e-02 -2.024430e-02 2.334924e-02 5.786066e-02 -1.243337e-01 -5.145589e-02 5.934786e-02 1.470672e-01 < Electronic dipole moment: 29 2.235656e-02 1.789149e-02 -1.193558e-02 3.102224e-02 5.682471e-02 4.547565e-02 -3.033722e-02 7.885067e-02 < Electronic dipole moment: 30 -4.362705e-02 -4.115085e-02 5.092328e-03 6.018840e-02 -1.108889e-01 -1.045951e-01 1.294341e-02 1.529837e-01 < Electronic dipole moment: 31 1.205985e-02 -1.555204e-02 7.096518e-03 2.092048e-02 3.065308e-02 -3.952934e-02 1.803755e-02 5.317456e-02 < Electronic dipole moment: 32 4.321548e-03 -1.605760e-02 -7.661116e-03 1.830888e-02 1.098428e-02 -4.081437e-02 -1.947262e-02 4.653654e-02 < Electronic dipole moment: 33 1.895364e-02 -4.493262e-03 6.642660e-03 2.058045e-02 4.817535e-02 -1.142074e-02 1.688396e-02 5.231029e-02 < Electronic dipole moment: 34 -1.885020e-03 -1.086427e-02 5.578404e-03 1.235735e-02 -4.791243e-03 -2.761421e-02 1.417889e-02 3.140926e-02 < Electronic dipole moment: 35 6.515138e-03 -1.776521e-03 2.788120e-04 6.758756e-03 1.655983e-02 -4.515468e-03 7.086695e-04 1.717905e-02 < Electronic dipole moment: 36 -1.211448e-02 -3.890338e-02 -8.958180e-03 4.171909e-02 -3.079193e-02 -9.888255e-02 -2.276943e-02 1.060394e-01 < Electronic dipole moment: 37 5.870691e-02 -7.174004e-02 -4.834129e-02 1.045467e-01 1.492181e-01 -1.823450e-01 -1.228713e-01 2.657313e-01 < Electronic dipole moment: 38 -4.203885e-02 -4.028660e-02 3.728104e-02 6.913864e-02 -1.068521e-01 -1.023983e-01 9.475897e-02 1.757329e-01 < Electronic dipole moment: 39 6.762307e-02 9.897261e-03 -1.188125e-02 6.936858e-02 1.718807e-01 2.515633e-02 -3.019912e-02 1.763174e-01 < Electronic dipole moment: 40 3.158727e-02 -2.913381e-02 5.644768e-04 4.297503e-02 8.028684e-02 -7.405077e-02 1.434757e-03 1.092316e-01 < Electronic dipole moment: 41 9.668285e-02 -8.868067e-03 1.108747e-02 9.771975e-02 2.457434e-01 -2.254038e-02 2.818153e-02 2.483789e-01 < Electronic dipole moment: 42 2.324681e-02 -1.184225e-02 3.246149e-03 2.629051e-02 5.908751e-02 -3.010001e-02 8.250891e-03 6.682381e-02 < Electronic dipole moment: 43 -5.815869e-02 -6.286847e-02 -1.932818e-02 8.779781e-02 -1.478247e-01 -1.597957e-01 -4.912735e-02 2.231598e-01 < Electronic dipole moment: 44 7.561964e-03 -9.866098e-02 -6.146947e-02 1.164889e-01 1.922060e-02 -2.507712e-01 -1.562398e-01 2.960853e-01 < Electronic dipole moment: 45 -9.642158e-02 -6.683994e-02 2.571677e-02 1.201085e-01 -2.450793e-01 -1.698902e-01 6.536553e-02 3.052854e-01 < Electronic dipole moment: 46 1.550959e-02 -1.571070e-02 -2.466764e-02 3.310386e-02 3.942144e-02 -3.993264e-02 -6.269889e-02 8.414165e-02 < Electronic dipole moment: 47 -2.824682e-02 -5.759860e-02 -1.279351e-02 6.541526e-02 -7.179627e-02 -1.464011e-01 -3.251787e-02 1.662690e-01 < Electronic dipole moment: 48 4.584911e-02 -3.456262e-02 -1.172904e-03 5.742901e-02 1.165368e-01 -8.784943e-02 -2.981224e-03 1.459700e-01 < Electronic dipole moment: 49 -2.981005e-02 -3.802146e-02 -8.560646e-03 4.906684e-02 -7.576961e-02 -9.664093e-02 -2.175900e-02 1.247155e-01 > Electronic dipole moment: 0 6.791435e+00 -1.570048e-01 -3.900402e-03 6.793251e+00 1.726211e+01 -3.990664e-01 -9.913835e-03 1.726672e+01 > Electronic dipole moment: 1 6.791437e+00 -1.570048e-01 -3.900394e-03 6.793253e+00 1.726212e+01 -3.990665e-01 -9.913814e-03 1.726673e+01 > Electronic dipole moment: 2 6.792426e+00 -1.570170e-01 -3.896515e-03 6.794242e+00 1.726463e+01 -3.990975e-01 -9.903955e-03 1.726924e+01 > Electronic dipole moment: 3 6.792545e+00 -1.570342e-01 -3.906514e-03 6.794361e+00 1.726493e+01 -3.991413e-01 -9.929371e-03 1.726955e+01 > Electronic dipole moment: 4 7.872988e+00 -1.703313e-01 3.724618e-04 7.874830e+00 2.001114e+01 -4.329392e-01 9.467036e-04 2.001583e+01 > Electronic dipole moment: 5 7.930080e+00 -1.891230e-01 -1.059848e-02 7.932342e+00 2.015626e+01 -4.807027e-01 -2.693865e-02 2.016201e+01 > Electronic dipole moment: 6 7.924257e+00 -1.897939e-01 -6.674756e-03 7.926533e+00 2.014146e+01 -4.824081e-01 -1.696554e-02 2.014724e+01 > Electronic dipole moment: 7 6.791911e+00 -1.570326e-01 -3.900801e-03 6.793728e+00 1.726332e+01 -3.991372e-01 -9.914848e-03 1.726794e+01 > Electronic dipole moment: 8 6.797986e+00 -1.574158e-01 -3.898000e-03 6.799810e+00 1.727876e+01 -4.001112e-01 -9.907731e-03 1.728340e+01 > Electronic dipole moment: 9 6.787641e+00 -1.598569e-01 -4.107426e-03 6.789524e+00 1.725246e+01 -4.063158e-01 -1.044004e-02 1.725725e+01 > Electronic dipole moment: 10 6.794286e+00 -1.570943e-01 -3.920111e-03 6.796103e+00 1.726936e+01 -3.992939e-01 -9.963930e-03 1.727397e+01 > Electronic dipole moment: 11 6.794559e+00 -1.571083e-01 -3.906007e-03 6.796376e+00 1.727005e+01 -3.993294e-01 -9.928082e-03 1.727467e+01 > Electronic dipole moment: 12 6.757510e+00 -1.649145e-01 -5.489430e-03 6.759524e+00 1.717588e+01 -4.191709e-01 -1.395274e-02 1.718100e+01 > Electronic dipole moment: 13 6.672399e+00 -5.185931e-01 -2.559266e-02 6.692570e+00 1.695955e+01 -1.318132e+00 -6.505008e-02 1.701082e+01 > Electronic dipole moment: 14 6.790575e+00 -1.595492e-01 -4.062921e-03 6.792450e+00 1.725992e+01 -4.055336e-01 -1.032692e-02 1.726469e+01 > Electronic dipole moment: 15 6.789376e+00 -1.658835e-01 -4.542331e-03 6.791403e+00 1.725688e+01 -4.216339e-01 -1.154546e-02 1.726203e+01 > Electronic dipole moment: 16 6.793782e+00 -1.592774e-01 -3.889493e-03 6.795650e+00 1.726807e+01 -4.048429e-01 -9.886106e-03 1.727282e+01 > Electronic dipole moment: 17 6.794243e+00 -1.605622e-01 -3.886400e-03 6.796141e+00 1.726925e+01 -4.081085e-01 -9.878245e-03 1.727407e+01 > Electronic dipole moment: 18 6.792766e+00 -1.572896e-01 -3.903964e-03 6.794587e+00 1.726549e+01 -3.997904e-01 -9.922889e-03 1.727012e+01 > Electronic dipole moment: 19 6.794507e+00 -1.616566e-01 -3.878143e-03 6.796430e+00 1.726992e+01 -4.108901e-01 -9.857257e-03 1.727481e+01 > Electronic dipole moment: 20 6.606066e+00 9.687833e-02 -9.956702e-03 6.606784e+00 1.679095e+01 2.462402e-01 -2.530742e-02 1.679277e+01 > Electronic dipole moment: 21 6.923581e+00 -5.792666e-01 -2.134128e-03 6.947771e+00 1.759799e+01 -1.472349e+00 -5.424415e-03 1.765948e+01 > Electronic dipole moment: 22 6.652087e+00 -1.302719e-01 -9.656435e-03 6.653370e+00 1.690792e+01 -3.311182e-01 -2.454422e-02 1.691118e+01 > Electronic dipole moment: 23 6.588820e+00 -6.535679e-01 -4.139498e-03 6.621156e+00 1.674711e+01 -1.661204e+00 -1.052156e-02 1.682930e+01 > Electronic dipole moment: 24 6.774621e+00 -1.863316e-01 -4.232958e-03 6.777184e+00 1.721937e+01 -4.736078e-01 -1.075911e-02 1.722589e+01 > Electronic dipole moment: 25 6.485309e+00 7.710868e-01 2.535594e-03 6.530989e+00 1.648401e+01 1.959908e+00 6.444838e-03 1.660012e+01 > Electronic dipole moment: 26 6.356522e+00 -1.658751e-01 -1.903534e-02 6.358715e+00 1.615667e+01 -4.216126e-01 -4.838301e-02 1.616224e+01 > Electronic dipole moment: 27 6.697255e+00 -1.919856e-01 -6.398824e-03 6.700009e+00 1.702273e+01 -4.879789e-01 -1.626419e-02 1.702973e+01 > Electronic dipole moment: 28 6.738918e+00 -1.788469e-01 -4.890166e-03 6.741292e+00 1.712862e+01 -4.545836e-01 -1.242956e-02 1.713466e+01 > Electronic dipole moment: 29 5.762617e+00 -5.171001e-01 -2.745475e-02 5.785836e+00 1.464711e+01 -1.314338e+00 -6.978303e-02 1.470613e+01 > Electronic dipole moment: 30 6.781502e+00 -1.607267e-01 -4.144851e-03 6.783408e+00 1.723686e+01 -4.085265e-01 -1.053516e-02 1.724171e+01 > Electronic dipole moment: 31 6.782854e+00 -1.601793e-01 -4.117316e-03 6.784746e+00 1.724030e+01 -4.071353e-01 -1.046517e-02 1.724511e+01 > Electronic dipole moment: 32 6.096532e+00 -6.455288e-01 -2.468482e-03 6.130613e+00 1.549584e+01 -1.640771e+00 -6.274256e-03 1.558247e+01 > Electronic dipole moment: 33 5.962186e+00 7.495756e-01 3.739054e-03 6.009122e+00 1.515437e+01 1.905231e+00 9.503730e-03 1.527367e+01 > Electronic dipole moment: 34 5.406874e+00 -5.742967e-01 -2.957977e-02 5.437369e+00 1.374291e+01 -1.459717e+00 -7.518430e-02 1.382042e+01 > Electronic dipole moment: 35 5.413969e+00 -5.744712e-01 -2.915204e-02 5.444441e+00 1.376094e+01 -1.460160e+00 -7.409710e-02 1.383839e+01 > Electronic dipole moment: 36 5.811555e+00 -6.652413e-01 -8.939009e-04 5.849506e+00 1.477150e+01 -1.690875e+00 -2.272070e-03 1.486796e+01 > Electronic dipole moment: 37 5.818734e+00 -6.672570e-01 1.845645e-04 5.856868e+00 1.478975e+01 -1.695999e+00 4.691163e-04 1.488668e+01 > Electronic dipole moment: 38 5.679475e+00 8.248467e-01 6.244922e-03 5.739063e+00 1.443579e+01 2.096552e+00 1.587301e-02 1.458725e+01 > Electronic dipole moment: 39 5.687895e+00 8.251889e-01 6.650335e-03 5.747446e+00 1.445719e+01 2.097421e+00 1.690347e-02 1.460855e+01 > Electronic dipole moment: 40 6.124688e+00 -5.442352e-01 -2.733086e-02 6.148881e+00 1.556741e+01 -1.383308e+00 -6.946814e-02 1.562890e+01 > Electronic dipole moment: 41 6.453224e+00 -6.586950e-01 -8.834977e-04 6.486754e+00 1.640246e+01 -1.674236e+00 -2.245628e-03 1.648769e+01 > Electronic dipole moment: 42 6.332648e+00 7.448720e-01 5.118691e-03 6.376307e+00 1.609599e+01 1.893276e+00 1.301042e-02 1.620696e+01 > Electronic dipole moment: 43 7.446187e+00 -1.632279e-01 3.148157e-03 7.447976e+00 1.892632e+01 -4.148841e-01 8.001818e-03 1.893087e+01 > Electronic dipole moment: 44 7.508238e+00 -1.745822e-01 -7.570626e-03 7.510271e+00 1.908404e+01 -4.437437e-01 -1.924262e-02 1.908921e+01 > Electronic dipole moment: 45 7.507329e+00 -1.755362e-01 -2.241115e-03 7.509382e+00 1.908173e+01 -4.461686e-01 -5.696347e-03 1.908695e+01 > Electronic dipole moment: 46 5.395095e+00 -3.209922e-01 -4.727680e-02 5.404843e+00 1.371297e+01 -8.158809e-01 -1.201657e-01 1.373774e+01 > Electronic dipole moment: 47 5.757049e+00 -5.828269e-01 -2.969967e-02 5.786551e+00 1.463296e+01 -1.481398e+00 -7.548904e-02 1.470795e+01 > Electronic dipole moment: 48 6.162041e+00 -6.773973e-01 -7.230367e-04 6.199162e+00 1.566235e+01 -1.721772e+00 -1.837776e-03 1.575670e+01 > Electronic dipole moment: 49 6.032721e+00 8.142622e-01 6.033972e-03 6.087428e+00 1.533365e+01 2.069648e+00 1.533683e-02 1.547270e+01 < Transition dipole moment: 0 -> 1 -1.340353e-01 -2.095581e-01 -7.183817e-02 2.589223e-01 -3.406838e-01 -5.326436e-01 -1.825944e-01 6.581150e-01 < Transition dipole moment: 0 -> 2 -3.072465e-02 -4.936005e-02 -1.306616e+00 1.307909e+00 -7.809428e-02 -1.254608e-01 -3.321088e+00 3.324374e+00 < Transition dipole moment: 0 -> 3 1.621862e-01 1.296341e+00 -6.155722e-02 1.307896e+00 4.122364e-01 3.294970e+00 -1.564629e-01 3.324342e+00 < Transition dipole moment: 0 -> 4 -4.549129e-03 -4.972460e-02 -8.562466e-02 9.912020e-02 -1.156273e-02 -1.263874e-01 -2.176362e-01 2.519385e-01 < Transition dipole moment: 0 -> 5 -1.584276e-02 1.014006e-02 1.052440e-02 2.155405e-02 -4.026829e-02 2.577348e-02 2.675037e-02 5.478494e-02 < Transition dipole moment: 0 -> 6 1.809812e-02 5.273662e-03 7.165223e-03 2.016666e-02 4.600085e-02 1.340432e-02 1.821218e-02 5.125854e-02 < Transition dipole moment: 0 -> 7 1.637826e+00 -2.181814e-01 -4.612796e-02 1.652938e+00 4.162938e+00 -5.545618e-01 -1.172456e-01 4.201350e+00 < Transition dipole moment: 0 -> 8 1.831084e-02 -2.554728e-02 5.820818e-01 5.829298e-01 4.654153e-02 -6.493473e-02 1.479505e+00 1.481660e+00 < Transition dipole moment: 0 -> 9 2.929608e-02 1.103850e-01 6.349834e-01 6.451721e-01 7.446322e-02 2.805707e-01 1.613967e+00 1.639864e+00 < Transition dipole moment: 0 -> 10 -9.866396e-02 -7.837530e-01 5.942040e-02 7.921705e-01 -2.507788e-01 -1.992102e+00 1.510316e-01 2.013497e+00 < Transition dipole moment: 0 -> 11 2.075445e-02 3.471449e-01 -4.737985e-02 3.509774e-01 5.275257e-02 8.823544e-01 -1.204276e-01 8.920958e-01 < Transition dipole moment: 0 -> 12 9.124343e-03 4.694121e-02 3.982578e-01 4.011184e-01 2.319177e-02 1.193127e-01 1.012271e+00 1.019542e+00 < Transition dipole moment: 0 -> 13 7.501430e-04 7.859579e-03 -6.024435e-02 6.075951e-02 1.906674e-03 1.997706e-02 -1.531259e-01 1.544353e-01 < Transition dipole moment: 0 -> 14 -5.875530e-03 2.029506e-02 -8.194870e-03 2.266202e-02 -1.493411e-02 5.158490e-02 -2.082929e-02 5.760112e-02 < Transition dipole moment: 0 -> 15 -2.890657e-03 -1.905394e-04 9.715054e-03 1.013777e-02 -7.347318e-03 -4.843030e-04 2.469321e-02 2.576766e-02 < Transition dipole moment: 0 -> 16 7.756712e-03 -5.576285e-02 -9.800285e-02 1.130231e-01 1.971560e-02 -1.417350e-01 -2.490985e-01 2.872761e-01 < Transition dipole moment: 0 -> 17 1.564573e-02 -2.718643e-02 -6.099582e-01 6.107642e-01 3.976748e-02 -6.910103e-02 -1.550359e+00 1.552408e+00 < Transition dipole moment: 0 -> 18 3.668559e-02 -6.817286e-01 5.051483e-02 6.845813e-01 9.324548e-02 -1.732782e+00 1.283959e-01 1.740032e+00 < Transition dipole moment: 0 -> 19 -9.222796e-03 -4.013650e-02 -3.694062e-02 5.532276e-02 -2.344201e-02 -1.020168e-01 -9.389370e-02 1.406165e-01 < Transition dipole moment: 0 -> 20 -1.344228e-01 -1.713323e-02 -2.222405e-02 1.373206e-01 -3.416688e-01 -4.354833e-02 -5.648790e-02 3.490343e-01 < Transition dipole moment: 0 -> 21 3.684586e-01 9.549784e-02 1.503402e-02 3.809299e-01 9.365285e-01 2.427313e-01 3.821267e-02 9.682275e-01 < Transition dipole moment: 0 -> 22 -1.032460e-02 -6.823744e-03 -8.235755e-03 1.486569e-02 -2.624253e-02 -1.734423e-02 -2.093321e-02 3.778481e-02 < Transition dipole moment: 0 -> 23 -1.292953e-02 3.126659e-03 -2.502147e-03 1.353549e-02 -3.286361e-02 7.947175e-03 -6.359825e-03 3.440380e-02 < Transition dipole moment: 0 -> 24 -4.809895e-03 3.784798e-02 7.291069e-01 7.301045e-01 -1.222554e-02 9.619999e-02 1.853205e+00 1.855741e+00 < Transition dipole moment: 0 -> 25 -1.433803e-03 2.732771e-02 -7.447553e-02 7.934396e-02 -3.644364e-03 6.946013e-02 -1.892979e-01 2.016723e-01 < Transition dipole moment: 0 -> 26 -1.564092e-04 6.800298e-01 -9.086043e-03 6.800905e-01 -3.975526e-04 1.728464e+00 -2.309442e-02 1.728618e+00 < Transition dipole moment: 0 -> 27 -9.385135e-04 5.785870e-02 2.477682e-03 5.791933e-02 -2.385464e-03 1.470622e-01 6.297640e-03 1.472163e-01 < Transition dipole moment: 0 -> 28 -1.212280e-03 -2.430231e-02 3.027524e-02 3.884150e-02 -3.081309e-03 -6.177033e-02 7.695201e-02 9.872527e-02 < Transition dipole moment: 0 -> 29 3.575980e-03 -4.513131e-02 7.194006e-03 4.584078e-02 9.089237e-03 -1.147124e-01 1.828534e-02 1.165157e-01 < Transition dipole moment: 0 -> 30 1.441197e-03 -1.860083e-02 -2.995827e-02 3.529258e-02 3.663157e-03 -4.727861e-02 -7.614634e-02 8.970480e-02 < Transition dipole moment: 0 -> 31 5.077904e-02 -3.930122e-02 1.225601e-02 6.537053e-02 1.290675e-01 -9.989377e-02 3.115167e-02 1.661554e-01 < Transition dipole moment: 0 -> 32 2.582769e-02 -2.137625e-02 1.884148e-02 3.845796e-02 6.564746e-02 -5.433302e-02 4.789026e-02 9.775041e-02 < Transition dipole moment: 0 -> 33 -1.640064e-03 -3.441107e-02 8.572589e-02 9.238907e-02 -4.168628e-03 -8.746424e-02 2.178935e-01 2.348296e-01 < Transition dipole moment: 0 -> 34 4.463283e-03 1.490670e-01 -3.865713e-01 4.143408e-01 1.134454e-02 3.788907e-01 -9.825665e-01 1.053149e+00 < Transition dipole moment: 0 -> 35 -9.413619e-03 -4.001995e-01 -1.379597e-01 4.234160e-01 -2.392704e-02 -1.017206e+00 -3.506585e-01 1.076216e+00 < Transition dipole moment: 0 -> 36 -3.917131e-02 -8.582583e-04 -1.266631e-03 3.920118e-02 -9.956356e-02 -2.181475e-03 -3.219456e-03 9.963948e-02 < Transition dipole moment: 0 -> 37 1.133638e+00 -1.796536e-02 -3.831389e-04 1.133780e+00 2.881421e+00 -4.566339e-02 -9.738423e-04 2.881783e+00 < Transition dipole moment: 0 -> 38 -8.993912e-02 3.500074e-03 1.002397e-02 9.056366e-02 -2.286025e-01 8.896303e-03 2.547840e-02 2.301899e-01 < Transition dipole moment: 0 -> 39 -6.748190e-02 4.326957e-03 1.928691e-03 6.764799e-02 -1.715219e-01 1.099803e-02 4.902246e-03 1.719441e-01 < Transition dipole moment: 0 -> 40 -5.063326e-03 4.548029e-03 1.931794e-03 7.074861e-03 -1.286969e-02 1.155994e-02 4.910131e-03 1.798251e-02 < Transition dipole moment: 0 -> 41 1.997290e-02 -1.517235e-03 -7.305944e-02 7.575553e-02 5.076605e-02 -3.856427e-03 -1.856986e-01 1.925514e-01 < Transition dipole moment: 0 -> 42 6.241737e-02 -8.617332e-02 2.708448e-03 1.064383e-01 1.586492e-01 -2.190308e-01 6.884190e-03 2.705391e-01 < Transition dipole moment: 0 -> 43 1.151392e+00 -1.245690e-02 3.548968e-03 1.151465e+00 2.926546e+00 -3.166228e-02 9.020578e-03 2.926732e+00 < Transition dipole moment: 0 -> 44 1.805696e-02 3.725866e-04 -1.132685e-02 2.131877e-02 4.589622e-02 9.470209e-04 -2.878999e-02 5.418693e-02 < Transition dipole moment: 0 -> 45 -7.090514e-02 -3.192753e-02 -3.060402e-01 3.157650e-01 -1.802229e-01 -8.115170e-02 -7.778768e-01 8.025946e-01 < Transition dipole moment: 0 -> 46 -2.879698e-01 -2.794646e-01 3.249599e-02 4.025954e-01 -7.319463e-01 -7.103284e-01 8.259659e-02 1.023296e+00 < Transition dipole moment: 0 -> 47 -8.011566e-01 9.601106e-02 1.158386e-02 8.069723e-01 -2.036337e+00 2.440358e-01 2.944325e-02 2.051119e+00 < Transition dipole moment: 0 -> 48 -5.557716e-04 -6.381187e-03 -1.086330e-02 1.261109e-02 -1.412631e-03 -1.621936e-02 -2.761175e-02 3.205420e-02 < Transition dipole moment: 0 -> 49 -2.686288e-03 5.691847e-03 -4.731323e-03 7.873924e-03 -6.827864e-03 1.446724e-02 -1.202583e-02 2.001352e-02 > Transition dipole moment: 0 -> 1 -1.501553e-03 2.550140e-05 -1.467463e-06 1.501770e-03 -3.816568e-03 6.481811e-05 -3.729920e-06 3.817120e-03 > Transition dipole moment: 0 -> 2 -3.334207e-02 5.207392e-04 -2.593133e-04 3.334714e-02 -8.474710e-02 1.323587e-03 -6.591087e-04 8.476000e-02 > Transition dipole moment: 0 -> 3 -9.937350e-03 -9.367936e-05 -4.215981e-03 1.079510e-02 -2.525823e-02 -2.381092e-04 -1.071596e-02 2.743841e-02 > Transition dipole moment: 0 -> 4 -1.105008e+00 1.935695e-02 -4.559669e-03 1.105187e+00 -2.808650e+00 4.920046e-02 -1.158953e-02 2.809105e+00 > Transition dipole moment: 0 -> 5 4.483902e-02 -8.466985e-02 -1.307499e-01 1.620958e-01 1.139695e-01 -2.152093e-01 -3.323332e-01 4.120066e-01 > Transition dipole moment: 0 -> 6 3.903898e-02 -1.350888e-01 7.531733e-02 1.595171e-01 9.922720e-02 -3.433615e-01 1.914376e-01 4.054522e-01 > Transition dipole moment: 0 -> 7 -2.619196e-02 5.593094e-04 -1.286886e-03 2.622952e-02 -6.657333e-02 1.421623e-03 -3.270939e-03 6.666880e-02 > Transition dipole moment: 0 -> 8 -1.012628e-01 9.669419e-04 8.312971e-04 1.012708e-01 -2.573844e-01 2.457722e-03 2.112947e-03 2.574048e-01 > Transition dipole moment: 0 -> 9 3.538781e-02 1.331586e-04 -9.692499e-04 3.540133e-02 8.994686e-02 3.384556e-04 -2.463588e-03 8.998122e-02 > Transition dipole moment: 0 -> 10 1.189268e-03 -2.088828e-03 -9.135175e-03 9.446109e-03 3.022818e-03 -5.309274e-03 -2.321930e-02 2.400962e-02 > Transition dipole moment: 0 -> 11 4.621859e-03 -7.315352e-03 2.688813e-03 9.061217e-03 1.174759e-02 -1.859377e-02 6.834281e-03 2.303132e-02 > Transition dipole moment: 0 -> 12 -1.910454e-03 -2.406816e-03 -4.536288e-02 4.546684e-02 -4.855890e-03 -6.117518e-03 -1.153010e-01 1.155652e-01 > Transition dipole moment: 0 -> 13 1.313269e-01 6.614352e-01 -2.674962e-02 6.748769e-01 3.337997e-01 1.681201e+00 -6.799078e-02 1.715366e+00 > Transition dipole moment: 0 -> 14 3.278741e-03 6.305715e-02 -6.413779e-03 6.346724e-02 8.333730e-03 1.602753e-01 -1.630220e-02 1.613177e-01 > Transition dipole moment: 0 -> 15 -5.584799e-03 1.354557e-01 -2.933079e-03 1.356025e-01 -1.419514e-02 3.442942e-01 -7.455146e-03 3.446673e-01 > Transition dipole moment: 0 -> 16 1.963599e-02 -8.169084e-03 1.991577e-02 2.913665e-02 4.990973e-02 -2.076375e-02 5.062085e-02 7.405798e-02 > Transition dipole moment: 0 -> 17 -2.821949e-02 7.729981e-03 2.689341e-02 3.974100e-02 -7.172680e-02 1.964766e-02 6.835623e-02 1.010116e-01 > Transition dipole moment: 0 -> 18 9.937907e-03 -3.268924e-03 6.929706e-03 1.254865e-02 2.525964e-02 -8.308778e-03 1.761356e-02 3.189550e-02 > Transition dipole moment: 0 -> 19 1.181040e-02 -5.385248e-03 2.483362e-02 2.802134e-02 3.001904e-02 -1.368794e-02 6.312079e-02 7.122315e-02 > Transition dipole moment: 0 -> 20 -1.277356e-01 2.569606e-01 -8.408305e-02 2.990235e-01 -3.246717e-01 6.531287e-01 -2.137178e-01 7.600422e-01 > Transition dipole moment: 0 -> 21 -6.355879e-02 8.217968e-02 2.594707e-01 2.794965e-01 -1.615504e-01 2.088799e-01 6.595090e-01 7.104093e-01 > Transition dipole moment: 0 -> 22 4.412361e-01 -1.092845e-01 -8.511369e-03 4.546481e-01 1.121511e+00 -2.777735e-01 -2.163375e-02 1.155600e+00 > Transition dipole moment: 0 -> 23 -2.884456e-03 -2.022512e-03 1.390714e-01 1.391161e-01 -7.331558e-03 -5.140714e-03 3.534844e-01 3.535978e-01 > Transition dipole moment: 0 -> 24 -2.142720e-02 4.633888e-03 5.284870e-02 5.721523e-02 -5.446251e-02 1.177817e-02 1.343280e-01 1.454266e-01 > Transition dipole moment: 0 -> 25 1.268474e-02 -8.750290e-02 -4.827815e-03 8.854924e-02 3.224140e-02 -2.224102e-01 -1.227108e-02 2.250698e-01 > Transition dipole moment: 0 -> 26 2.963871e-01 -1.222370e-01 -9.776204e-03 3.207535e-01 7.533411e-01 -3.106956e-01 -2.484864e-02 8.152742e-01 > Transition dipole moment: 0 -> 27 6.534698e-02 1.952530e-02 1.925534e-03 6.822883e-02 1.660955e-01 4.962838e-02 4.894220e-03 1.734204e-01 > Transition dipole moment: 0 -> 28 4.233647e-03 -3.196707e-03 -8.192265e-02 8.209423e-02 1.076086e-02 -8.125221e-03 -2.082266e-01 2.086628e-01 > Transition dipole moment: 0 -> 29 3.166241e-01 -1.195730e-02 4.823888e-03 3.168865e-01 8.047784e-01 -3.039244e-02 1.226110e-02 8.054454e-01 > Transition dipole moment: 0 -> 30 3.515519e-02 -4.002841e-03 -5.114254e-03 3.575005e-02 8.935561e-02 -1.017421e-02 -1.299914e-02 9.086758e-02 > Transition dipole moment: 0 -> 31 3.260748e-02 -2.578835e-03 6.445121e-03 3.333823e-02 8.287995e-02 -6.554745e-03 1.638187e-02 8.473734e-02 > Transition dipole moment: 0 -> 32 -6.226524e-03 1.579065e-04 8.174553e-02 8.198248e-02 -1.582625e-02 4.013584e-04 2.077765e-01 2.083787e-01 > Transition dipole moment: 0 -> 33 6.765979e-02 -7.035456e-02 -5.502847e-04 9.761103e-02 1.719741e-01 -1.788235e-01 -1.398684e-03 2.481025e-01 > Transition dipole moment: 0 -> 34 -5.475345e-04 5.183175e-03 -1.221745e-01 1.222856e-01 -1.391694e-03 1.317432e-02 -3.105366e-01 3.108190e-01 > Transition dipole moment: 0 -> 35 1.899485e-02 3.769822e-02 2.249490e-02 4.783284e-02 4.828010e-02 9.581934e-02 5.717634e-02 1.215790e-01 > Transition dipole moment: 0 -> 36 -6.965185e-02 -2.874203e-02 4.433104e-03 7.547938e-02 -1.770374e-01 -7.305498e-02 1.126783e-02 1.918495e-01 > Transition dipole moment: 0 -> 37 1.873343e-02 6.850172e-03 1.492389e-02 2.491162e-02 4.761564e-02 1.741140e-02 3.793276e-02 6.331904e-02 > Transition dipole moment: 0 -> 38 -7.191949e-03 3.206337e-03 4.330456e-03 8.986522e-03 -1.828012e-02 8.149698e-03 1.100692e-02 2.284147e-02 > Transition dipole moment: 0 -> 39 -3.138693e-02 1.849571e-02 -1.520138e-04 3.643150e-02 -7.977765e-02 4.701140e-02 -3.863807e-04 9.259965e-02 > Transition dipole moment: 0 -> 40 -6.744110e-01 -5.139958e-02 7.179120e-03 6.764050e-01 -1.714182e+00 -1.306447e-01 1.824751e-02 1.719250e+00 > Transition dipole moment: 0 -> 41 1.834364e-02 -1.438883e-03 -2.069529e-01 2.077692e-01 4.662490e-02 -3.657277e-03 -5.260219e-01 5.280969e-01 > Transition dipole moment: 0 -> 42 -2.404207e-01 3.051839e-01 -8.485817e-04 3.885100e-01 -6.110886e-01 7.757001e-01 -2.156880e-03 9.874941e-01 > Transition dipole moment: 0 -> 43 3.943799e-01 -1.934486e-02 -5.428908e-03 3.948913e-01 1.002414e+00 -4.916974e-02 -1.379891e-02 1.003714e+00 > Transition dipole moment: 0 -> 44 -3.838150e-03 2.743361e-02 1.475894e-01 1.501664e-01 -9.755605e-03 6.972930e-02 3.751348e-01 3.816851e-01 > Transition dipole moment: 0 -> 45 -9.075865e-03 1.480214e-01 -3.750829e-02 1.529692e-01 -2.306855e-02 3.762330e-01 -9.533657e-02 3.888091e-01 > Transition dipole moment: 0 -> 46 1.401735e-02 1.515256e-02 5.042805e-01 5.047028e-01 3.562855e-02 3.851398e-02 1.281754e+00 1.282827e+00 > Transition dipole moment: 0 -> 47 -4.301710e-01 -3.887729e-02 2.781503e-03 4.319331e-01 -1.093386e+00 -9.881623e-02 7.069878e-03 1.097865e+00 > Transition dipole moment: 0 -> 48 1.147691e-02 -8.866034e-04 -1.484080e-01 1.488538e-01 2.917140e-02 -2.253522e-03 -3.772156e-01 3.783486e-01 > Transition dipole moment: 0 -> 49 -1.227464e-01 2.086076e-01 -2.437840e-03 2.420532e-01 -3.119903e-01 5.302277e-01 -6.196373e-03 6.152380e-01 < Core kinetic: 1.219377e-05 3.318121e-04 < Core repulsion: 2.185232e+01 5.946368e+02 > Core kinetic: 1.874187e-02 5.099963e-01 > Core repulsion: 2.182539e+01 5.939037e+02 < (inc. core rep.): -1.202048e+01 -3.270966e+02 < Total: -1.202047e+01 -3.270963e+02 < Error: -1.159956e-07 -3.156427e-06 > (inc. core rep.): 3.782288e+00 1.029221e+02 > Total: 3.801030e+00 1.034321e+02 > Error: 1.489568e-02 4.053354e-01 < Atom coordinates: 0 C 3.771198e-05 3.777438e-02 -2.448783e-06 1.995632e-05 1.998934e-02 -1.295840e-06 < Atom coordinates: 1 C 2.822832e+00 -2.833345e-02 3.780030e-03 1.493778e+00 -1.499341e-02 2.000306e-03 < Atom coordinates: 2 H -6.615229e-01 1.967530e+00 1.883311e-03 -3.500628e-01 1.041172e+00 9.966052e-04 < Atom coordinates: 3 H -6.956702e-01 -9.835628e-01 -1.738493e+00 -3.681328e-01 -5.204790e-01 -9.199708e-01 < Atom coordinates: 4 H -6.992724e-01 -9.841531e-01 1.703748e+00 -3.700390e-01 -5.207914e-01 9.015848e-01 < Atom coordinates: 5 H 3.499673e+00 9.826517e-01 -1.702084e+00 1.851947e+00 5.199969e-01 -9.007039e-01 < Atom coordinates: 6 H 3.458307e+00 9.902116e-01 1.719660e+00 1.830057e+00 5.239974e-01 9.100049e-01 < Atom coordinates: 7 H 3.514985e+00 -1.965593e+00 3.607936e-07 1.860050e+00 -1.040147e+00 1.909237e-07 > Atom coordinates: 0 C -1.078857e-05 3.782622e-02 -1.191972e-06 -5.709068e-06 2.001677e-02 -6.307646e-07 > Atom coordinates: 1 C 2.823100e+00 -2.835847e-02 3.779240e-03 1.493920e+00 -1.500666e-02 1.999888e-03 > Atom coordinates: 2 H -6.645414e-01 1.971228e+00 1.873043e-03 -3.516602e-01 1.043129e+00 9.911715e-04 > Atom coordinates: 3 H -6.988333e-01 -9.856315e-01 -1.741541e+00 -3.698067e-01 -5.215737e-01 -9.215838e-01 > Atom coordinates: 4 H -7.024790e-01 -9.862664e-01 1.706771e+00 -3.717359e-01 -5.219097e-01 9.031842e-01 > Atom coordinates: 5 H 3.501955e+00 9.856994e-01 -1.707160e+00 1.853155e+00 5.216096e-01 -9.033904e-01 > Atom coordinates: 6 H 3.460466e+00 9.932787e-01 1.724773e+00 1.831200e+00 5.256204e-01 9.127104e-01 > Atom coordinates: 7 H 3.517317e+00 -1.971544e+00 -5.328067e-06 1.861284e+00 -1.043296e+00 -2.819491e-06 < Center of Mass: 1.409688e+00 4.008515e-03 9.965585e-04 7.459748e-01 2.121215e-03 5.273561e-04 > Center of Mass: 1.409688e+00 4.008511e-03 9.965585e-04 7.459748e-01 2.121213e-03 5.273560e-04 < Atom momenta: 0 C 3.194647e-03 -1.706089e-03 -2.076096e-04 2.661897e-01 -1.421576e-01 -1.729880e-02 < Atom momenta: 1 C -3.458992e-03 1.054058e-03 4.898677e-05 -2.882160e-01 8.782801e-02 4.081759e-03 < Atom momenta: 2 H -8.438019e-04 9.632788e-04 -4.550905e-05 -7.030868e-02 8.026395e-02 -3.791982e-03 < Atom momenta: 3 H -4.407304e-04 2.819891e-04 3.918495e-04 -3.672328e-02 2.349637e-02 3.265034e-02 < Atom momenta: 4 H -5.240698e-04 1.155957e-04 -2.036059e-04 -4.366743e-02 9.631858e-03 -1.696519e-02 < Atom momenta: 5 H 6.366409e-04 -4.228043e-05 -5.214662e-05 5.304727e-02 -3.522962e-03 -4.345049e-03 < Atom momenta: 6 H 7.652977e-04 -3.466620e-05 6.550998e-05 6.376743e-02 -2.888515e-03 5.458533e-03 < Atom momenta: 7 H 6.710090e-04 -6.318864e-04 2.524948e-06 5.591095e-02 -5.265111e-02 2.103880e-04 > Atom momenta: 0 C -8.896188e-04 2.688802e-03 -9.979654e-05 -7.412632e-02 2.240409e-01 -8.315416e-03 > Atom momenta: 1 C 1.922872e-02 -1.066767e-03 -1.806169e-05 1.602208e+00 -8.888694e-02 -1.504967e-03 > Atom momenta: 2 H -2.228439e-02 2.721084e-02 -1.182069e-04 -1.856817e+00 2.267308e+00 -9.849432e-03 > Atom momenta: 3 H -2.291082e-02 -1.440397e-02 -2.124372e-02 -1.909014e+00 -1.200192e+00 -1.770105e+00 > Atom momenta: 4 H -2.330281e-02 -1.488605e-02 2.124809e-02 -1.941676e+00 -1.240360e+00 1.770469e+00 > Atom momenta: 5 H 1.683574e-02 2.160241e-02 -3.610647e-02 1.402816e+00 1.799992e+00 -3.008524e+00 > Atom momenta: 6 H 1.609499e-02 2.174759e-02 3.637618e-02 1.341094e+00 1.812090e+00 3.030998e+00 > Atom momenta: 7 H 1.722819e-02 -4.289286e-02 -3.800950e-05 1.435516e+00 -3.573991e+00 -3.167092e-03 < Energy of MO: 0 occ -1.296572e+00 -3.528180e+01 < Energy of MO: 1 occ -8.489727e-01 -2.310191e+01 < Energy of MO: 2 occ -5.677289e-01 -1.544881e+01 < Energy of MO: 3 occ -5.624137e-01 -1.530418e+01 < Energy of MO: 4 occ -4.997497e-01 -1.359899e+01 < Energy of MO: 5 occ -4.380773e-01 -1.192079e+01 < Energy of MO: 6 occ -4.317393e-01 -1.174832e+01 < Energy of MO: 7 unocc 1.407236e-01 3.829314e+00 < Energy of MO: 8 unocc 1.509300e-01 4.107047e+00 < Energy of MO: 9 unocc 1.615397e-01 4.395755e+00 < Energy of MO: 10 unocc 1.658977e-01 4.514342e+00 < Energy of MO: 11 unocc 1.793072e-01 4.879236e+00 < Energy of MO: 12 unocc 1.903717e-01 5.180319e+00 < Energy of MO: 13 unocc 1.963417e-01 5.342773e+00 > Energy of MO: 0 occ -3.517206e+00 -9.570881e+01 > Energy of MO: 1 occ -3.068685e+00 -8.350383e+01 > Energy of MO: 2 occ -2.769616e+00 -7.536570e+01 > Energy of MO: 3 occ -2.767767e+00 -7.531538e+01 > Energy of MO: 4 occ -2.673369e+00 -7.274665e+01 > Energy of MO: 5 occ -2.608018e+00 -7.096834e+01 > Energy of MO: 6 occ -2.547862e+00 -6.933141e+01 > Energy of MO: 7 unocc -2.484944e+00 -6.761931e+01 > Energy of MO: 8 unocc -2.450481e+00 -6.668153e+01 > Energy of MO: 9 unocc -2.448559e+00 -6.662921e+01 > Energy of MO: 10 unocc -2.396637e+00 -6.521633e+01 > Energy of MO: 11 unocc -2.046644e+00 -5.569245e+01 > Energy of MO: 12 unocc -1.978164e+00 -5.382902e+01 > Energy of MO: 13 unocc -1.958989e+00 -5.330724e+01 < Electronic energy(SCF): -1.229908e+01 -3.346776e+02 > Electronic energy(SCF): 3.808315e+00 1.036304e+02 < Core repulsion energy: 2.185214e+01 5.946319e+02 > Core repulsion energy: 2.180434e+01 5.933311e+02 < Total Dipole moment(SCF): -1.954015e-02 -3.361142e-02 -1.465172e-02 4.154778e-02 -4.966612e-02 -8.543171e-02 -3.724097e-02 1.056039e-01 > Total Dipole moment(SCF): 6.777502e+00 -1.690878e-01 -1.807737e-02 6.779635e+00 1.722669e+01 -4.297785e-01 -4.594811e-02 1.723212e+01 < Electronic Dipole moment(SCF): 8.102830e-03 -2.238421e-02 -5.336749e-04 2.381163e-02 2.059534e-02 -5.689500e-02 -1.356466e-03 6.052313e-02 > Electronic Dipole moment(SCF): 6.808235e+00 -1.574828e-01 -3.952630e-03 6.810058e+00 1.730481e+01 -4.002814e-01 -1.004659e-02 1.730944e+01 < Core Dipole moment: -2.764298e-02 -1.122720e-02 -1.411805e-02 3.300763e-02 -7.026146e-02 -2.853671e-02 -3.588450e-02 8.389705e-02 > Core Dipole moment: -3.073381e-02 -1.160502e-02 -1.412474e-02 3.575964e-02 -7.811757e-02 -2.949703e-02 -3.590153e-02 9.089197e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.698763e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.685468e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.257620e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.740639e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.819700e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.837691e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.848852e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.337816e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -7.765887e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.551649e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Excitation energies: 1 2.785864e-01 7.580782e+00 -6.391395e-01 (6 -> 9) < Excitation energies: 2 2.791813e-01 7.596971e+00 9.099770e-01 (6 -> 7) < Excitation energies: 3 2.837315e-01 7.720788e+00 9.017335e-01 (5 -> 7) < Excitation energies: 4 2.901042e-01 7.894201e+00 8.681945e-01 (6 -> 8) < Excitation energies: 5 2.945310e-01 8.014661e+00 8.258180e-01 (5 -> 8) < Excitation energies: 6 3.063516e-01 8.336318e+00 5.971047e-01 (5 -> 13) < Excitation energies: 7 3.213212e-01 8.743666e+00 9.390096e-01 (4 -> 7) < Excitation energies: 8 3.312399e-01 9.013567e+00 7.350918e-01 (6 -> 10) < Excitation energies: 9 3.371127e-01 9.173378e+00 7.252373e-01 (6 -> 11) < Excitation energies: 10 3.403723e-01 9.262075e+00 8.915866e-01 (5 -> 11) < Excitation energies: 11 3.506913e-01 9.542873e+00 6.574176e-01 (5 -> 10) < Excitation energies: 12 3.544398e-01 9.644875e+00 -6.199745e-01 (5 -> 9) < Excitation energies: 13 3.572990e-01 9.722679e+00 7.044013e-01 (5 -> 12) < Excitation energies: 14 3.660039e-01 9.959554e+00 6.199205e-01 (6 -> 12) < Excitation energies: 15 3.672254e-01 9.992792e+00 6.634829e-01 (6 -> 13) < Excitation energies: 16 3.991905e-01 1.086261e+01 9.033115e-01 (4 -> 8) < Excitation energies: 17 4.017618e-01 1.093258e+01 9.525908e-01 (4 -> 9) < Excitation energies: 18 4.075214e-01 1.108931e+01 9.360190e-01 (4 -> 10) < Excitation energies: 19 4.146246e-01 1.128260e+01 9.605376e-01 (4 -> 12) < Excitation energies: 20 4.178674e-01 1.137084e+01 8.669145e-01 (4 -> 13) < Excitation energies: 21 4.190120e-01 1.140199e+01 8.272289e-01 (4 -> 11) < Excitation energies: 22 4.282028e-01 1.165208e+01 8.720522e-01 (3 -> 7) < Excitation energies: 23 4.341174e-01 1.181303e+01 8.508317e-01 (2 -> 7) < Excitation energies: 24 4.744123e-01 1.290952e+01 8.918844e-01 (3 -> 8) < Excitation energies: 25 4.769977e-01 1.297987e+01 8.697416e-01 (3 -> 9) < Excitation energies: 26 4.806588e-01 1.307950e+01 8.768296e-01 (2 -> 8) < Excitation energies: 27 4.827286e-01 1.313582e+01 8.719005e-01 (3 -> 10) < Excitation energies: 28 4.852430e-01 1.320424e+01 8.749634e-01 (2 -> 9) < Excitation energies: 29 4.895057e-01 1.332024e+01 8.844117e-01 (2 -> 10) < Excitation energies: 30 4.944463e-01 1.345468e+01 -8.750951e-01 (3 -> 11) < Excitation energies: 31 4.970186e-01 1.352467e+01 7.243160e-01 (3 -> 12) < Excitation energies: 32 4.978325e-01 1.354682e+01 8.227776e-01 (2 -> 11) < Excitation energies: 33 5.072959e-01 1.380433e+01 -7.404936e-01 (2 -> 12) < Excitation energies: 34 5.152214e-01 1.402000e+01 7.093920e-01 (3 -> 13) < Excitation energies: 35 5.155045e-01 1.402770e+01 -7.842037e-01 (2 -> 13) < Excitation energies: 36 7.253921e-01 1.973908e+01 9.894214e-01 (1 -> 7) < Excitation energies: 37 7.454535e-01 2.028498e+01 9.789500e-01 (1 -> 8) < Excitation energies: 38 7.498308e-01 2.040410e+01 9.842753e-01 (1 -> 9) < Excitation energies: 39 7.530798e-01 2.049251e+01 9.710538e-01 (1 -> 10) < Excitation energies: 40 7.742340e-01 2.106815e+01 9.738710e-01 (1 -> 11) < Excitation energies: 41 7.770301e-01 2.114423e+01 9.848195e-01 (1 -> 12) < Excitation energies: 42 7.811015e-01 2.125502e+01 9.831568e-01 (1 -> 13) < Excitation energies: 43 1.131928e+00 3.080158e+01 9.018757e-01 (0 -> 7) < Excitation energies: 44 1.188833e+00 3.235004e+01 9.883835e-01 (0 -> 8) < Excitation energies: 45 1.193207e+00 3.246907e+01 9.915019e-01 (0 -> 9) < Excitation energies: 46 1.196945e+00 3.257080e+01 9.814467e-01 (0 -> 10) < Excitation energies: 47 1.206703e+00 3.283633e+01 9.123720e-01 (0 -> 11) < Excitation energies: 48 1.218136e+00 3.314742e+01 9.936689e-01 (0 -> 12) < Excitation energies: 49 1.223444e+00 3.329187e+01 9.936169e-01 (0 -> 13) > Excitation energies: 1 -5.219240e-02 -1.420239e+00 1.322736e-03 (6 -> 7) > Excitation energies: 2 -3.360618e-02 -9.144780e-01 3.009666e-02 (6 -> 7) > Excitation energies: 3 -1.967418e-02 -5.353660e-01 3.112874e-02 (6 -> 8) > Excitation energies: 4 2.669214e-02 7.263360e-01 9.777908e-01 (6 -> 7) > Excitation energies: 5 5.917376e-02 1.610213e+00 9.246982e-01 (6 -> 8) > Excitation energies: 6 6.027940e-02 1.640299e+00 9.250494e-01 (6 -> 9) > Excitation energies: 7 9.536640e-02 2.595073e+00 2.006294e-02 (6 -> 7) > Excitation energies: 8 9.804977e-02 2.668091e+00 7.596223e-02 (6 -> 7) > Excitation energies: 9 1.585925e-01 4.315557e+00 8.468299e-02 (6 -> 11) > Excitation energies: 10 2.086879e-01 5.678731e+00 4.840096e-02 (6 -> 8) > Excitation energies: 11 2.102140e-01 5.720259e+00 4.993473e-02 (6 -> 9) > Excitation energies: 12 2.127977e-01 5.790567e+00 1.848982e-01 (6 -> 10) > Excitation energies: 13 2.677153e-01 7.284964e+00 9.278849e-01 (5 -> 11) > Excitation energies: 14 2.797601e-01 7.612721e+00 8.311822e-02 (5 -> 11) > Excitation energies: 15 2.827582e-01 7.694303e+00 1.682694e-01 (5 -> 11) > Excitation energies: 16 3.159515e-01 8.597546e+00 6.281300e-02 (5 -> 12) > Excitation energies: 17 3.178192e-01 8.648369e+00 7.905880e-02 (5 -> 12) > Excitation energies: 18 3.178711e-01 8.649781e+00 2.780312e-02 (5 -> 9) > Excitation energies: 19 3.197425e-01 8.700705e+00 8.408441e-02 (5 -> 12) > Excitation energies: 20 3.221729e-01 8.766840e+00 6.538660e-01 (5 -> 13) > Excitation energies: 21 3.230569e-01 8.790897e+00 8.986274e-01 (5 -> 12) > Excitation energies: 22 3.483888e-01 9.480217e+00 4.787917e-01 (6 -> 11) > Excitation energies: 23 3.682948e-01 1.002189e+01 9.039125e-01 (6 -> 12) > Excitation energies: 24 3.697412e-01 1.006125e+01 1.516742e-01 (6 -> 12) > Excitation energies: 25 3.868012e-01 1.052548e+01 8.868994e-01 (6 -> 13) > Excitation energies: 26 4.211465e-01 1.146007e+01 5.980432e-01 (6 -> 11) > Excitation energies: 27 5.117674e-01 1.392601e+01 2.721989e-01 (4 -> 11) > Excitation energies: 28 5.553491e-01 1.511194e+01 1.443793e-01 (4 -> 10) > Excitation energies: 29 5.782108e-01 1.573404e+01 9.247986e-01 (4 -> 11) > Excitation energies: 30 5.853904e-01 1.592941e+01 9.415791e-02 (4 -> 11) > Excitation energies: 31 5.863062e-01 1.595433e+01 8.733469e-02 (4 -> 11) > Excitation energies: 32 6.194697e-01 1.685676e+01 9.253592e-01 (4 -> 12) > Excitation energies: 33 6.364223e-01 1.731807e+01 9.280719e-01 (4 -> 13) > Excitation energies: 34 7.144438e-01 1.944116e+01 7.526460e-01 (3 -> 11) > Excitation energies: 35 7.197727e-01 1.958617e+01 7.514964e-01 (2 -> 11) > Excitation energies: 36 7.845859e-01 2.134984e+01 8.049888e-01 (3 -> 12) > Excitation energies: 37 7.881764e-01 2.144754e+01 8.039340e-01 (2 -> 12) > Excitation energies: 38 8.018467e-01 2.181953e+01 7.465996e-01 (3 -> 13) > Excitation energies: 39 8.074610e-01 2.197231e+01 7.452757e-01 (2 -> 13) > Excitation energies: 40 9.004872e-01 2.450370e+01 9.453264e-01 (1 -> 11) > Excitation energies: 41 9.351362e-01 2.544655e+01 9.471638e-01 (1 -> 12) > Excitation energies: 42 9.529033e-01 2.593003e+01 9.349078e-01 (1 -> 13) > Excitation energies: 43 1.005953e+00 2.737360e+01 9.732348e-01 (0 -> 7) > Excitation energies: 44 1.050332e+00 2.858121e+01 9.928558e-01 (0 -> 8) > Excitation energies: 45 1.052035e+00 2.862757e+01 9.951283e-01 (0 -> 9) > Excitation energies: 46 1.076051e+00 2.928106e+01 9.835958e-01 (0 -> 10) > Excitation energies: 47 1.423546e+00 3.873697e+01 9.857510e-01 (0 -> 11) > Excitation energies: 48 1.481352e+00 4.030997e+01 9.790578e-01 (0 -> 12) > Excitation energies: 49 1.499715e+00 4.080964e+01 9.779593e-01 (0 -> 13) < Total dipole moment: 0 -1.954015e-02 -3.361142e-02 -1.465172e-02 4.154778e-02 -4.966612e-02 -8.543171e-02 -3.724097e-02 1.056039e-01 < Total dipole moment: 1 -1.954157e-02 -2.151432e-02 3.891714e-03 2.932379e-02 -4.966973e-02 -5.468397e-02 9.891752e-03 7.453365e-02 < Total dipole moment: 2 -7.293272e-03 -3.591358e-02 -1.055962e-02 3.813768e-02 -1.853765e-02 -9.128324e-02 -2.683989e-02 9.693634e-02 < Total dipole moment: 3 -6.809853e-02 -3.933995e-02 -2.058071e-02 8.129334e-02 -1.730892e-01 -9.999220e-02 -5.231097e-02 2.066271e-01 < Total dipole moment: 4 4.241846e-02 -6.000852e-02 -3.944121e-02 8.340238e-02 1.078170e-01 -1.525265e-01 -1.002496e-01 2.119877e-01 < Total dipole moment: 5 -2.812597e-03 -5.830882e-02 -4.272713e-02 7.234249e-02 -7.148911e-03 -1.482063e-01 -1.086015e-01 1.838763e-01 < Total dipole moment: 6 4.814189e-03 -2.524830e-02 -1.304356e-02 2.882338e-02 1.223645e-02 -6.417478e-02 -3.315344e-02 7.326175e-02 < Total dipole moment: 7 -6.473876e-02 -5.227435e-02 -2.658490e-02 8.735258e-02 -1.645496e-01 -1.328682e-01 -6.757208e-02 2.220281e-01 < Total dipole moment: 8 2.771431e-02 -9.029298e-03 -4.497075e-03 2.949296e-02 7.044276e-02 -2.295019e-02 -1.143043e-02 7.496365e-02 < Total dipole moment: 9 -1.526703e-02 -3.266436e-02 6.189572e-03 3.658351e-02 -3.880493e-02 -8.302453e-02 1.573233e-02 9.298603e-02 < Total dipole moment: 10 -3.105995e-02 -3.273812e-02 -1.589970e-02 4.784668e-02 -7.894653e-02 -8.321201e-02 -4.041302e-02 1.216142e-01 < Total dipole moment: 11 -1.970678e-02 -1.381786e-02 2.836042e-03 2.423496e-02 -5.008964e-02 -3.512149e-02 7.208502e-03 6.159914e-02 < Total dipole moment: 12 -1.767200e-02 -2.051929e-02 7.393417e-03 2.807140e-02 -4.491775e-02 -5.215485e-02 1.879220e-02 7.135040e-02 < Total dipole moment: 13 2.142012e-02 -1.050545e-02 1.863897e-03 2.393032e-02 5.444453e-02 -2.670219e-02 4.737556e-03 6.082482e-02 < Total dipole moment: 14 2.362728e-02 -1.959901e-02 -8.844318e-03 3.194670e-02 6.005457e-02 -4.981573e-02 -2.248002e-02 8.120043e-02 < Total dipole moment: 15 2.885893e-02 -1.745724e-02 -4.322779e-03 3.400411e-02 7.335210e-02 -4.437188e-02 -1.098741e-02 8.642984e-02 < Total dipole moment: 16 1.509618e-03 -7.580841e-02 -5.727148e-02 9.502219e-02 3.837068e-03 -1.926858e-01 -1.455696e-01 2.415224e-01 < Total dipole moment: 17 -9.266387e-02 -5.471485e-02 1.623959e-02 1.088303e-01 -2.355281e-01 -1.390713e-01 4.127693e-02 2.766191e-01 < Total dipole moment: 18 6.337502e-03 -8.370572e-03 -2.996803e-02 3.175395e-02 1.610833e-02 -2.127588e-02 -7.617114e-02 8.071049e-02 < Total dipole moment: 19 3.440502e-02 -2.581336e-02 -8.536452e-03 4.385095e-02 8.744885e-02 -6.561103e-02 -2.169750e-02 1.114580e-01 < Total dipole moment: 20 -3.421191e-02 -2.993257e-02 -1.708051e-02 4.856087e-02 -8.695803e-02 -7.608103e-02 -4.341435e-02 1.234294e-01 < Total dipole moment: 21 -2.873701e-02 -4.020938e-02 -1.700134e-02 5.226524e-02 -7.304220e-02 -1.022021e-01 -4.321310e-02 1.328450e-01 < Total dipole moment: 22 -9.856972e-02 -5.747915e-02 -1.457834e-02 1.150320e-01 -2.505393e-01 -1.460975e-01 -3.705445e-02 2.923823e-01 < Total dipole moment: 23 -5.227421e-02 -2.925049e-02 -2.784628e-02 6.605755e-02 -1.328678e-01 -7.434735e-02 -7.077819e-02 1.679016e-01 < Total dipole moment: 24 -3.360095e-02 -8.217558e-02 -4.686902e-02 1.003920e-01 -8.540510e-02 -2.088695e-01 -1.191292e-01 2.551711e-01 < Total dipole moment: 25 -1.033988e-01 -5.058208e-02 2.062181e-02 1.169406e-01 -2.628136e-01 -1.285668e-01 5.241542e-02 2.972335e-01 < Total dipole moment: 26 -1.798655e-03 -5.862471e-02 -5.750865e-02 8.214218e-02 -4.571726e-03 -1.490092e-01 -1.461724e-01 2.087846e-01 < Total dipole moment: 27 -3.653976e-02 -1.674361e-02 -1.532160e-02 4.301458e-02 -9.287483e-02 -4.255801e-02 -3.894362e-02 1.093322e-01 < Total dipole moment: 28 -7.641884e-02 -3.143428e-02 9.178216e-03 8.313960e-02 -1.942374e-01 -7.989798e-02 2.332870e-02 2.113198e-01 < Total dipole moment: 29 -5.327940e-03 6.623687e-03 -2.602151e-02 2.737479e-02 -1.354228e-02 1.683574e-02 -6.614009e-02 6.957979e-02 < Total dipole moment: 30 -7.119836e-02 -5.232363e-02 -9.021794e-03 8.881645e-02 -1.809682e-01 -1.329934e-01 -2.293112e-02 2.257490e-01 < Total dipole moment: 31 -1.557450e-02 -2.676567e-02 -7.025310e-03 3.175407e-02 -3.958644e-02 -6.803155e-02 -1.785656e-02 8.071081e-02 < Total dipole moment: 32 -2.331496e-02 -2.724836e-02 -2.176063e-02 4.194742e-02 -5.926074e-02 -6.925843e-02 -5.531002e-02 1.066197e-01 < Total dipole moment: 33 -8.699020e-03 -1.574592e-02 -7.471207e-03 1.947886e-02 -2.211071e-02 -4.002215e-02 -1.898992e-02 4.951033e-02 < Total dipole moment: 34 -2.944720e-02 -2.209402e-02 -8.539725e-03 3.779167e-02 -7.484734e-02 -5.615740e-02 -2.170582e-02 9.605686e-02 < Total dipole moment: 35 -2.107257e-02 -1.304572e-02 -1.381677e-02 2.837511e-02 -5.356113e-02 -3.315891e-02 -3.511874e-02 7.212235e-02 < Total dipole moment: 36 -3.965060e-02 -5.006000e-02 -2.304228e-02 6.789050e-02 -1.007818e-01 -1.272399e-01 -5.856765e-02 1.725605e-01 < Total dipole moment: 37 3.107745e-02 -8.285539e-02 -6.237263e-02 1.082643e-01 7.899100e-02 -2.105974e-01 -1.585355e-01 2.751806e-01 < Total dipole moment: 38 -6.955246e-02 -5.144557e-02 2.311789e-02 8.954680e-02 -1.767848e-01 -1.307616e-01 5.875983e-02 2.276053e-01 < Total dipole moment: 39 3.990340e-02 -1.335110e-03 -2.596584e-02 4.762655e-02 1.014244e-01 -3.393512e-03 -6.599859e-02 1.210547e-01 < Total dipole moment: 40 3.911667e-03 -4.029084e-02 -1.353672e-02 4.268367e-02 9.942468e-03 -1.024091e-01 -3.440691e-02 1.084911e-01 < Total dipole moment: 41 6.894290e-02 -2.008336e-02 -3.028286e-03 7.187235e-02 1.752354e-01 -5.104681e-02 -7.697136e-03 1.826813e-01 < Total dipole moment: 42 -4.334433e-03 -2.307551e-02 -1.085233e-02 2.586580e-02 -1.101703e-02 -5.865211e-02 -2.758387e-02 6.574431e-02 < Total dipole moment: 43 -8.564813e-02 -7.401196e-02 -3.340488e-02 1.180223e-01 -2.176959e-01 -1.881197e-01 -8.490674e-02 2.999828e-01 < Total dipole moment: 44 -1.999648e-02 -1.097586e-01 -7.549073e-02 1.347059e-01 -5.082600e-02 -2.789787e-01 -1.918783e-01 3.423882e-01 < Total dipole moment: 45 -1.238610e-01 -7.798164e-02 1.156194e-02 1.468208e-01 -3.148233e-01 -1.982096e-01 2.938752e-02 3.731814e-01 < Total dipole moment: 46 -1.213685e-02 -2.692903e-02 -3.874018e-02 4.871629e-02 -3.084881e-02 -6.844679e-02 -9.846773e-02 1.238245e-01 < Total dipole moment: 47 -5.583105e-02 -6.873384e-02 -2.688684e-02 9.254377e-02 -1.419084e-01 -1.747040e-01 -6.833954e-02 2.352228e-01 < Total dipole moment: 48 1.817865e-02 -4.576205e-02 -1.527956e-02 5.155670e-02 4.620552e-02 -1.163155e-01 -3.883679e-02 1.310441e-01 < Total dipole moment: 49 -5.731818e-02 -4.923919e-02 -2.265052e-02 7.888547e-02 -1.456883e-01 -1.251536e-01 -5.757188e-02 2.005069e-01 > Total dipole moment: 0 6.777502e+00 -1.690878e-01 -1.807737e-02 6.779635e+00 1.722669e+01 -4.297785e-01 -4.594811e-02 1.723212e+01 > Total dipole moment: 1 6.777504e+00 -1.690878e-01 -1.807737e-02 6.779637e+00 1.722670e+01 -4.297785e-01 -4.594809e-02 1.723212e+01 > Total dipole moment: 2 6.778537e+00 -1.691008e-01 -1.807335e-02 6.780670e+00 1.722933e+01 -4.298115e-01 -4.593789e-02 1.723475e+01 > Total dipole moment: 3 6.778727e+00 -1.691206e-01 -1.808424e-02 6.780861e+00 1.722981e+01 -4.298617e-01 -4.596556e-02 1.723523e+01 > Total dipole moment: 4 7.867012e+00 -1.827354e-01 -1.381596e-02 7.869146e+00 1.999595e+01 -4.644672e-01 -3.511668e-02 2.000138e+01 > Total dipole moment: 5 7.918222e+00 -2.012857e-01 -2.477403e-02 7.920819e+00 2.012612e+01 -5.116174e-01 -6.296932e-02 2.013272e+01 > Total dipole moment: 6 7.912066e+00 -2.018867e-01 -2.089486e-02 7.914668e+00 2.011047e+01 -5.131449e-01 -5.310944e-02 2.011708e+01 > Total dipole moment: 7 6.777985e+00 -1.691165e-01 -1.807782e-02 6.780119e+00 1.722792e+01 -4.298513e-01 -4.594924e-02 1.723335e+01 > Total dipole moment: 8 6.784052e+00 -1.695056e-01 -1.807594e-02 6.786193e+00 1.724334e+01 -4.308404e-01 -4.594447e-02 1.724879e+01 > Total dipole moment: 9 6.773741e+00 -1.719340e-01 -1.828665e-02 6.775947e+00 1.721714e+01 -4.370127e-01 -4.648003e-02 1.722274e+01 > Total dipole moment: 10 6.780477e+00 -1.691770e-01 -1.809645e-02 6.782611e+00 1.723426e+01 -4.300053e-01 -4.599660e-02 1.723968e+01 > Total dipole moment: 11 6.780705e+00 -1.691953e-01 -1.808323e-02 6.782839e+00 1.723484e+01 -4.300516e-01 -4.596298e-02 1.724026e+01 > Total dipole moment: 12 6.742784e+00 -1.771571e-01 -1.971137e-02 6.745139e+00 1.713845e+01 -4.502884e-01 -5.010132e-02 1.714444e+01 > Total dipole moment: 13 6.653749e+00 -5.312457e-01 -4.016683e-02 6.675044e+00 1.691215e+01 -1.350292e+00 -1.020939e-01 1.696627e+01 > Total dipole moment: 14 6.776510e+00 -1.717986e-01 -1.825387e-02 6.778712e+00 1.722417e+01 -4.366686e-01 -4.639673e-02 1.722977e+01 > Total dipole moment: 15 6.774928e+00 -1.785509e-01 -1.877124e-02 6.777306e+00 1.722015e+01 -4.538312e-01 -4.771173e-02 1.722620e+01 > Total dipole moment: 16 6.779647e+00 -1.710895e-01 -1.806843e-02 6.781830e+00 1.723215e+01 -4.348663e-01 -4.592537e-02 1.723769e+01 > Total dipole moment: 17 6.779905e+00 -1.721669e-01 -1.807058e-02 6.782115e+00 1.723280e+01 -4.376047e-01 -4.593085e-02 1.723842e+01 > Total dipole moment: 18 6.778752e+00 -1.694034e-01 -1.808317e-02 6.780892e+00 1.722987e+01 -4.305807e-01 -4.596285e-02 1.723531e+01 > Total dipole moment: 19 6.780082e+00 -1.730132e-01 -1.806370e-02 6.782314e+00 1.723325e+01 -4.397557e-01 -4.591334e-02 1.723892e+01 > Total dipole moment: 20 6.575954e+00 9.820373e-02 -2.458377e-02 6.576733e+00 1.671441e+01 2.496090e-01 -6.248573e-02 1.671639e+01 > Total dipole moment: 21 6.914550e+00 -6.150682e-01 -1.593530e-02 6.941871e+00 1.757504e+01 -1.563348e+00 -4.050349e-02 1.764448e+01 > Total dipole moment: 22 6.638914e+00 -1.367712e-01 -2.380071e-02 6.640366e+00 1.687444e+01 -3.476379e-01 -6.049537e-02 1.687813e+01 > Total dipole moment: 23 6.568051e+00 -6.828493e-01 -1.810762e-02 6.603477e+00 1.669432e+01 -1.735630e+00 -4.602500e-02 1.678437e+01 > Total dipole moment: 24 6.767162e+00 -1.835001e-01 -1.840595e-02 6.769674e+00 1.720041e+01 -4.664107e-01 -4.678326e-02 1.720680e+01 > Total dipole moment: 25 6.470405e+00 7.627810e-01 -1.135394e-02 6.515221e+00 1.644613e+01 1.938796e+00 -2.885883e-02 1.656004e+01 > Total dipole moment: 26 6.340790e+00 -1.766015e-01 -3.334389e-02 6.343336e+00 1.611668e+01 -4.488762e-01 -8.475174e-02 1.612316e+01 > Total dipole moment: 27 6.684690e+00 -2.036803e-01 -2.059407e-02 6.687824e+00 1.699079e+01 -5.177037e-01 -5.234492e-02 1.699876e+01 > Total dipole moment: 28 6.725147e+00 -1.908532e-01 -1.906741e-02 6.727881e+00 1.709362e+01 -4.851006e-01 -4.846452e-02 1.710057e+01 > Total dipole moment: 29 5.747623e+00 -5.312226e-01 -4.210444e-02 5.772273e+00 1.460900e+01 -1.350233e+00 -1.070188e-01 1.467166e+01 > Total dipole moment: 30 6.766911e+00 -1.730699e-01 -1.834079e-02 6.769149e+00 1.719978e+01 -4.398999e-01 -4.661766e-02 1.720546e+01 > Total dipole moment: 31 6.768606e+00 -1.723838e-01 -1.830583e-02 6.770825e+00 1.720408e+01 -4.381559e-01 -4.652878e-02 1.720972e+01 > Total dipole moment: 32 6.083522e+00 -6.598363e-01 -1.646604e-02 6.119223e+00 1.546277e+01 -1.677137e+00 -4.185252e-02 1.555352e+01 > Total dipole moment: 33 5.949316e+00 7.409511e-01 -1.017358e-02 5.995288e+00 1.512166e+01 1.883310e+00 -2.585866e-02 1.523850e+01 > Total dipole moment: 34 5.387022e+00 -5.883275e-01 -4.428263e-02 5.419233e+00 1.369245e+01 -1.495380e+00 -1.125552e-01 1.377432e+01 > Total dipole moment: 35 5.394095e+00 -5.884966e-01 -4.385092e-02 5.426279e+00 1.371042e+01 -1.495810e+00 -1.114579e-01 1.379223e+01 > Total dipole moment: 36 5.793101e+00 -6.795540e-01 -1.485639e-02 5.832841e+00 1.472460e+01 -1.727254e+00 -3.776118e-02 1.482561e+01 > Total dipole moment: 37 5.800280e+00 -6.815521e-01 -1.377958e-02 5.840202e+00 1.474284e+01 -1.732333e+00 -3.502420e-02 1.484431e+01 > Total dipole moment: 38 5.661051e+00 8.166584e-01 -7.631072e-03 5.719658e+00 1.438896e+01 2.075739e+00 -1.939626e-02 1.453792e+01 > Total dipole moment: 39 5.669442e+00 8.170067e-01 -7.219806e-03 5.728012e+00 1.441029e+01 2.076624e+00 -1.835092e-02 1.455916e+01 > Total dipole moment: 40 6.104986e+00 -5.581701e-01 -4.198977e-02 6.130593e+00 1.551733e+01 -1.418727e+00 -1.067274e-01 1.558242e+01 > Total dipole moment: 41 6.434865e+00 -6.728251e-01 -1.485648e-02 6.469961e+00 1.635580e+01 -1.710151e+00 -3.776140e-02 1.644500e+01 > Total dipole moment: 42 6.314754e+00 7.366708e-01 -8.767301e-03 6.357584e+00 1.605051e+01 1.872431e+00 -2.228426e-02 1.615937e+01 > Total dipole moment: 43 7.434911e+00 -1.753510e-01 -1.106739e-02 7.436987e+00 1.889766e+01 -4.456980e-01 -2.813050e-02 1.890294e+01 > Total dipole moment: 44 7.493603e+00 -1.866626e-01 -2.175438e-02 7.495959e+00 1.904684e+01 -4.744490e-01 -5.529412e-02 1.905283e+01 > Total dipole moment: 45 7.491947e+00 -1.875392e-01 -1.642463e-02 7.494312e+00 1.904263e+01 -4.766771e-01 -4.174726e-02 1.904864e+01 > Total dipole moment: 46 5.381330e+00 -3.328391e-01 -6.155184e-02 5.391965e+00 1.367798e+01 -8.459927e-01 -1.564492e-01 1.370501e+01 > Total dipole moment: 47 5.737588e+00 -5.968739e-01 -4.440073e-02 5.768721e+00 1.458350e+01 -1.517102e+00 -1.128554e-01 1.466263e+01 > Total dipole moment: 48 6.144011e+00 -6.916986e-01 -1.468632e-02 6.182842e+00 1.561652e+01 -1.758123e+00 -3.732891e-02 1.571522e+01 > Total dipole moment: 49 6.014692e+00 8.060741e-01 -7.839761e-03 6.068471e+00 1.528783e+01 2.048836e+00 -1.992669e-02 1.542452e+01 < Electronic dipole moment: 0 8.102830e-03 -2.238421e-02 -5.336749e-04 2.381163e-02 2.059534e-02 -5.689500e-02 -1.356466e-03 6.052313e-02 < Electronic dipole moment: 1 8.101409e-03 -1.028712e-02 1.800976e-02 2.226677e-02 2.059173e-02 -2.614726e-02 4.577625e-02 5.659650e-02 < Electronic dipole moment: 2 2.034971e-02 -2.468638e-02 3.558423e-03 3.218991e-02 5.172381e-02 -6.274653e-02 9.044610e-03 8.181861e-02 < Electronic dipole moment: 3 -4.045555e-02 -2.811275e-02 -6.462668e-03 4.968646e-02 -1.028278e-01 -7.145549e-02 -1.642647e-02 1.262904e-01 < Electronic dipole moment: 4 7.006144e-02 -4.878131e-02 -2.532317e-02 8.904765e-02 1.780784e-01 -1.239898e-01 -6.436508e-02 2.263366e-01 < Electronic dipole moment: 5 2.483038e-02 -4.708161e-02 -2.860908e-02 6.042935e-02 6.311255e-02 -1.196696e-01 -7.271705e-02 1.535961e-01 < Electronic dipole moment: 6 3.245717e-02 -1.402109e-02 1.074481e-03 3.537250e-02 8.249791e-02 -3.563807e-02 2.731059e-03 8.990794e-02 < Electronic dipole moment: 7 -3.709578e-02 -4.104715e-02 -1.246685e-02 5.671321e-02 -9.428809e-02 -1.043315e-01 -3.168758e-02 1.441506e-01 < Electronic dipole moment: 8 5.535729e-02 2.197905e-03 9.620971e-03 5.623009e-02 1.407042e-01 5.586518e-03 2.445407e-02 1.429227e-01 < Electronic dipole moment: 9 1.237595e-02 -2.143715e-02 2.030762e-02 3.201742e-02 3.145653e-02 -5.448782e-02 5.161683e-02 8.138017e-02 < Electronic dipole moment: 10 -3.416968e-03 -2.151091e-02 -1.781655e-03 2.185336e-02 -8.685069e-03 -5.467530e-02 -4.528517e-03 5.554571e-02 < Electronic dipole moment: 11 7.936206e-03 -2.590653e-03 1.695409e-02 1.889804e-02 2.017183e-02 -6.584784e-03 4.309300e-02 4.803404e-02 < Electronic dipole moment: 12 9.970981e-03 -9.292091e-03 2.151146e-02 2.546579e-02 2.534371e-02 -2.361814e-02 5.467670e-02 6.472759e-02 < Electronic dipole moment: 13 4.906310e-02 7.217537e-04 1.598194e-02 5.160554e-02 1.247060e-01 1.834515e-03 4.062206e-02 1.311682e-01 < Electronic dipole moment: 14 5.127026e-02 -8.371808e-03 5.273728e-03 5.221627e-02 1.303160e-01 -2.127902e-02 1.340448e-02 1.327206e-01 < Electronic dipole moment: 15 5.650191e-02 -6.230035e-03 9.795267e-03 5.768212e-02 1.436136e-01 -1.583517e-02 2.489709e-02 1.466133e-01 < Electronic dipole moment: 16 2.915260e-02 -6.458121e-02 -4.315344e-02 8.296279e-02 7.409853e-02 -1.641491e-01 -1.096851e-01 2.108704e-01 < Electronic dipole moment: 17 -6.502089e-02 -4.348765e-02 3.035764e-02 8.390756e-02 -1.652667e-01 -1.105346e-01 7.716143e-02 2.132718e-01 < Electronic dipole moment: 18 3.398048e-02 2.856631e-03 -1.584998e-02 3.760393e-02 8.636979e-02 7.260834e-03 -4.028664e-02 9.557967e-02 < Electronic dipole moment: 19 6.204800e-02 -1.458616e-02 5.581593e-03 6.398331e-02 1.577103e-01 -3.707432e-02 1.418700e-02 1.626294e-01 < Electronic dipole moment: 20 -6.568932e-03 -1.870537e-02 -2.962469e-03 2.004540e-02 -1.669656e-02 -4.754432e-02 -7.529846e-03 5.095033e-02 < Electronic dipole moment: 21 -1.094027e-03 -2.898218e-02 -2.883294e-03 2.914579e-02 -2.780740e-03 -7.366537e-02 -7.328604e-03 7.408122e-02 < Electronic dipole moment: 22 -7.092674e-02 -4.625195e-02 -4.602954e-04 8.467619e-02 -1.802778e-01 -1.175607e-01 -1.169955e-03 2.152254e-01 < Electronic dipole moment: 23 -2.463123e-02 -1.802329e-02 -1.372823e-02 3.346641e-02 -6.260635e-02 -4.581064e-02 -3.489369e-02 8.506315e-02 < Electronic dipole moment: 24 -5.957964e-03 -7.094837e-02 -3.275097e-02 7.836961e-02 -1.514364e-02 -1.803328e-01 -8.324468e-02 1.991957e-01 < Electronic dipole moment: 25 -7.575581e-02 -3.935487e-02 3.473985e-02 9.216619e-02 -1.925521e-01 -1.000301e-01 8.829992e-02 2.342631e-01 < Electronic dipole moment: 26 2.584433e-02 -4.739751e-02 -4.339061e-02 6.926181e-02 6.568974e-02 -1.204725e-01 -1.102879e-01 1.760460e-01 < Electronic dipole moment: 27 -8.896782e-03 -5.516402e-03 -1.203550e-03 1.053717e-02 -2.261337e-02 -1.402130e-02 -3.059119e-03 2.678282e-02 < Electronic dipole moment: 28 -4.877586e-02 -2.020707e-02 2.329626e-02 5.770724e-02 -1.239759e-01 -5.136127e-02 5.921320e-02 1.466772e-01 < Electronic dipole moment: 29 2.231504e-02 1.785089e-02 -1.190346e-02 3.095655e-02 5.671919e-02 4.537245e-02 -3.025559e-02 7.868371e-02 < Electronic dipole moment: 30 -4.355538e-02 -4.109643e-02 5.096251e-03 6.009958e-02 -1.107068e-01 -1.044567e-01 1.295338e-02 1.527579e-01 < Electronic dipole moment: 31 1.206848e-02 -1.553846e-02 7.092735e-03 2.091409e-02 3.067502e-02 -3.949484e-02 1.802794e-02 5.315831e-02 < Electronic dipole moment: 32 4.328017e-03 -1.602115e-02 -7.642586e-03 1.827069e-02 1.100072e-02 -4.072172e-02 -1.942552e-02 4.643948e-02 < Electronic dipole moment: 33 1.894396e-02 -4.518718e-03 6.646839e-03 2.057846e-02 4.815076e-02 -1.148544e-02 1.689458e-02 5.230523e-02 < Electronic dipole moment: 34 -1.804223e-03 -1.086681e-02 5.578321e-03 1.234749e-02 -4.585879e-03 -2.762069e-02 1.417868e-02 3.138420e-02 < Electronic dipole moment: 35 6.570416e-03 -1.818513e-03 3.012728e-04 6.824084e-03 1.670033e-02 -4.622199e-03 7.657591e-04 1.734509e-02 < Electronic dipole moment: 36 -1.200762e-02 -3.883280e-02 -8.924237e-03 4.161503e-02 -3.052033e-02 -9.870314e-02 -2.268315e-02 1.057749e-01 < Electronic dipole moment: 37 5.872043e-02 -7.162819e-02 -4.825459e-02 1.044375e-01 1.492525e-01 -1.820607e-01 -1.226510e-01 2.654537e-01 < Electronic dipole moment: 38 -4.190948e-02 -4.021837e-02 3.723594e-02 6.899592e-02 -1.065233e-01 -1.022249e-01 9.464433e-02 1.753702e-01 < Electronic dipole moment: 39 6.754638e-02 9.892093e-03 -1.184779e-02 6.928735e-02 1.716858e-01 2.514320e-02 -3.011409e-02 1.761109e-01 < Electronic dipole moment: 40 3.155465e-02 -2.906363e-02 5.813286e-04 4.290371e-02 8.020393e-02 -7.387240e-02 1.477590e-03 1.090504e-01 < Electronic dipole moment: 41 9.658588e-02 -8.856154e-03 1.108976e-02 9.762298e-02 2.454969e-01 -2.251010e-02 2.818736e-02 2.481329e-01 < Electronic dipole moment: 42 2.330855e-02 -1.184831e-02 3.265718e-03 2.635025e-02 5.924443e-02 -3.011540e-02 8.300629e-03 6.697567e-02 < Electronic dipole moment: 43 -5.800515e-02 -6.278476e-02 -1.928683e-02 8.762708e-02 -1.474344e-01 -1.595830e-01 -4.902224e-02 2.227259e-01 < Electronic dipole moment: 44 7.646499e-03 -9.853143e-02 -6.137268e-02 1.163336e-01 1.943546e-02 -2.504420e-01 -1.559938e-01 2.956907e-01 < Electronic dipole moment: 45 -9.621802e-02 -6.675444e-02 2.567998e-02 1.198896e-01 -2.445619e-01 -1.696729e-01 6.527202e-02 3.047291e-01 < Electronic dipole moment: 46 1.550613e-02 -1.570183e-02 -2.462213e-02 3.306413e-02 3.941266e-02 -3.991008e-02 -6.258323e-02 8.404066e-02 < Electronic dipole moment: 47 -2.818807e-02 -5.750664e-02 -1.276879e-02 6.530408e-02 -7.164694e-02 -1.461673e-01 -3.245504e-02 1.659864e-01 < Electronic dipole moment: 48 4.582163e-02 -3.453484e-02 -1.161519e-03 5.739012e-02 1.164670e-01 -8.777883e-02 -2.952286e-03 1.458712e-01 < Electronic dipole moment: 49 -2.967520e-02 -3.801199e-02 -8.532470e-03 4.897276e-02 -7.542684e-02 -9.661686e-02 -2.168738e-02 1.244764e-01 > Electronic dipole moment: 0 6.808235e+00 -1.574828e-01 -3.952630e-03 6.810058e+00 1.730481e+01 -4.002814e-01 -1.004659e-02 1.730944e+01 > Electronic dipole moment: 1 6.808237e+00 -1.574828e-01 -3.952623e-03 6.810060e+00 1.730482e+01 -4.002815e-01 -1.004657e-02 1.730945e+01 > Electronic dipole moment: 2 6.809271e+00 -1.574958e-01 -3.948609e-03 6.811093e+00 1.730744e+01 -4.003145e-01 -1.003637e-02 1.731208e+01 > Electronic dipole moment: 3 6.809461e+00 -1.575155e-01 -3.959495e-03 6.811284e+00 1.730793e+01 -4.003646e-01 -1.006404e-02 1.731256e+01 > Electronic dipole moment: 4 7.897746e+00 -1.711304e-01 3.087831e-04 7.899600e+00 2.007407e+01 -4.349702e-01 7.848484e-04 2.007878e+01 > Electronic dipole moment: 5 7.948956e+00 -1.896807e-01 -1.064929e-02 7.951226e+00 2.020423e+01 -4.821204e-01 -2.706780e-02 2.021000e+01 > Electronic dipole moment: 6 7.942799e+00 -1.902817e-01 -6.770114e-03 7.945081e+00 2.018859e+01 -4.836479e-01 -1.720792e-02 2.019439e+01 > Electronic dipole moment: 7 6.808719e+00 -1.575115e-01 -3.953074e-03 6.810542e+00 1.730604e+01 -4.003543e-01 -1.004771e-02 1.731067e+01 > Electronic dipole moment: 8 6.814785e+00 -1.579006e-01 -3.951197e-03 6.816616e+00 1.732146e+01 -4.013433e-01 -1.004294e-02 1.732611e+01 > Electronic dipole moment: 9 6.804475e+00 -1.603290e-01 -4.161901e-03 6.806364e+00 1.729525e+01 -4.075157e-01 -1.057850e-02 1.730006e+01 > Electronic dipole moment: 10 6.811211e+00 -1.575720e-01 -3.971708e-03 6.813034e+00 1.731237e+01 -4.005082e-01 -1.009508e-02 1.731701e+01 > Electronic dipole moment: 11 6.811438e+00 -1.575903e-01 -3.958481e-03 6.813262e+00 1.731295e+01 -4.005546e-01 -1.006146e-02 1.731759e+01 > Electronic dipole moment: 12 6.773517e+00 -1.655520e-01 -5.586629e-03 6.775542e+00 1.721657e+01 -4.207914e-01 -1.419980e-02 1.722171e+01 > Electronic dipole moment: 13 6.684483e+00 -5.196406e-01 -2.604209e-02 6.704701e+00 1.699027e+01 -1.320795e+00 -6.619240e-02 1.704165e+01 > Electronic dipole moment: 14 6.807244e+00 -1.601936e-01 -4.129130e-03 6.809129e+00 1.730229e+01 -4.071715e-01 -1.049520e-02 1.730708e+01 > Electronic dipole moment: 15 6.805661e+00 -1.669459e-01 -4.646491e-03 6.807710e+00 1.729827e+01 -4.243342e-01 -1.181020e-02 1.730348e+01 > Electronic dipole moment: 16 6.810381e+00 -1.594845e-01 -3.943682e-03 6.812249e+00 1.731026e+01 -4.053693e-01 -1.002384e-02 1.731501e+01 > Electronic dipole moment: 17 6.810639e+00 -1.605619e-01 -3.945839e-03 6.812532e+00 1.731092e+01 -4.081076e-01 -1.002932e-02 1.731573e+01 > Electronic dipole moment: 18 6.809486e+00 -1.577984e-01 -3.958430e-03 6.811315e+00 1.730799e+01 -4.010836e-01 -1.006133e-02 1.731264e+01 > Electronic dipole moment: 19 6.810816e+00 -1.614081e-01 -3.938951e-03 6.812730e+00 1.731137e+01 -4.102586e-01 -1.001182e-02 1.731623e+01 > Electronic dipole moment: 20 6.606688e+00 1.098087e-01 -1.045903e-02 6.607609e+00 1.679253e+01 2.791061e-01 -2.658421e-02 1.679487e+01 > Electronic dipole moment: 21 6.945284e+00 -6.034632e-01 -1.810552e-03 6.971452e+00 1.765316e+01 -1.533851e+00 -4.601964e-03 1.771967e+01 > Electronic dipole moment: 22 6.669648e+00 -1.251662e-01 -9.675961e-03 6.670829e+00 1.695256e+01 -3.181408e-01 -2.459385e-02 1.695556e+01 > Electronic dipole moment: 23 6.598785e+00 -6.712443e-01 -3.982878e-03 6.632839e+00 1.677244e+01 -1.706133e+00 -1.012347e-02 1.685900e+01 > Electronic dipole moment: 24 6.797896e+00 -1.718950e-01 -4.281203e-03 6.800070e+00 1.727853e+01 -4.369137e-01 -1.088173e-02 1.728406e+01 > Electronic dipole moment: 25 6.501139e+00 7.743861e-01 2.770809e-03 6.547098e+00 1.652425e+01 1.968293e+00 7.042696e-03 1.664107e+01 > Electronic dipole moment: 26 6.371523e+00 -1.649964e-01 -1.921915e-02 6.373688e+00 1.619480e+01 -4.193792e-01 -4.885022e-02 1.620030e+01 > Electronic dipole moment: 27 6.715424e+00 -1.920752e-01 -6.469327e-03 6.718173e+00 1.706891e+01 -4.882066e-01 -1.644339e-02 1.707590e+01 > Electronic dipole moment: 28 6.755880e+00 -1.792482e-01 -4.942661e-03 6.758260e+00 1.717174e+01 -4.556036e-01 -1.256299e-02 1.717779e+01 > Electronic dipole moment: 29 5.778356e+00 -5.196176e-01 -2.797970e-02 5.801740e+00 1.468712e+01 -1.320736e+00 -7.111731e-02 1.474656e+01 > Electronic dipole moment: 30 6.797645e+00 -1.614649e-01 -4.216049e-03 6.799564e+00 1.727789e+01 -4.104028e-01 -1.071613e-02 1.728277e+01 > Electronic dipole moment: 31 6.799340e+00 -1.607787e-01 -4.181082e-03 6.801242e+00 1.728220e+01 -4.086589e-01 -1.062725e-02 1.728704e+01 > Electronic dipole moment: 32 6.114256e+00 -6.482313e-01 -2.341300e-03 6.148523e+00 1.554089e+01 -1.647640e+00 -5.950992e-03 1.562799e+01 > Electronic dipole moment: 33 5.980050e+00 7.525562e-01 3.951166e-03 6.027218e+00 1.519977e+01 1.912807e+00 1.004286e-02 1.531966e+01 > Electronic dipole moment: 34 5.417755e+00 -5.767224e-01 -3.015788e-02 5.448449e+00 1.377056e+01 -1.465883e+00 -7.665371e-02 1.384858e+01 > Electronic dipole moment: 35 5.424828e+00 -5.768916e-01 -2.972617e-02 5.455497e+00 1.378854e+01 -1.466312e+00 -7.555641e-02 1.386649e+01 > Electronic dipole moment: 36 5.823835e+00 -6.679490e-01 -7.316438e-04 5.862014e+00 1.480271e+01 -1.697757e+00 -1.859654e-03 1.489976e+01 > Electronic dipole moment: 37 5.831014e+00 -6.699470e-01 3.451650e-04 5.869374e+00 1.482096e+01 -1.702836e+00 8.773220e-04 1.491846e+01 > Electronic dipole moment: 38 5.691785e+00 8.282634e-01 6.493672e-03 5.751737e+00 1.446708e+01 2.105236e+00 1.650527e-02 1.461946e+01 > Electronic dipole moment: 39 5.700176e+00 8.286117e-01 6.904938e-03 5.760091e+00 1.448840e+01 2.106121e+00 1.755061e-02 1.464069e+01 > Electronic dipole moment: 40 6.135720e+00 -5.465651e-01 -2.786503e-02 6.160079e+00 1.559545e+01 -1.389230e+00 -7.082584e-02 1.565736e+01 > Electronic dipole moment: 41 6.465598e+00 -6.612201e-01 -7.317308e-04 6.499321e+00 1.643392e+01 -1.680654e+00 -1.859875e-03 1.651963e+01 > Electronic dipole moment: 42 6.345487e+00 7.482758e-01 5.357443e-03 6.389457e+00 1.612862e+01 1.901928e+00 1.361726e-02 1.624038e+01 > Electronic dipole moment: 43 7.465645e+00 -1.637460e-01 3.057356e-03 7.467441e+00 1.897578e+01 -4.162010e-01 7.771026e-03 1.898035e+01 > Electronic dipole moment: 44 7.524337e+00 -1.750575e-01 -7.629632e-03 7.526377e+00 1.912496e+01 -4.449520e-01 -1.939259e-02 1.913015e+01 > Electronic dipole moment: 45 7.522681e+00 -1.759341e-01 -2.299887e-03 7.524738e+00 1.912075e+01 -4.471801e-01 -5.845731e-03 1.912598e+01 > Electronic dipole moment: 46 5.412064e+00 -3.212340e-01 -4.742710e-02 5.421796e+00 1.375610e+01 -8.164956e-01 -1.205477e-01 1.378083e+01 > Electronic dipole moment: 47 5.768322e+00 -5.852688e-01 -3.027599e-02 5.798016e+00 1.466161e+01 -1.487605e+00 -7.695391e-02 1.473709e+01 > Electronic dipole moment: 48 6.174745e+00 -6.800936e-01 -5.615754e-04 6.212086e+00 1.569464e+01 -1.728626e+00 -1.427382e-03 1.578955e+01 > Electronic dipole moment: 49 6.045426e+00 8.176791e-01 6.284983e-03 6.100476e+00 1.536594e+01 2.078333e+00 1.597484e-02 1.550587e+01 < Transition dipole moment: 0 -> 1 -1.343122e-01 -2.091090e-01 -7.132945e-02 2.585619e-01 -3.413876e-01 -5.315022e-01 -1.813014e-01 6.571988e-01 < Transition dipole moment: 0 -> 2 -3.071363e-02 -4.942324e-02 -1.306661e+00 1.307956e+00 -7.806628e-02 -1.256214e-01 -3.321202e+00 3.324494e+00 < Transition dipole moment: 0 -> 3 1.619430e-01 1.296496e+00 -6.150326e-02 1.308018e+00 4.116182e-01 3.295365e+00 -1.563257e-01 3.324650e+00 < Transition dipole moment: 0 -> 4 -4.543924e-03 -4.966527e-02 -8.552531e-02 9.900437e-02 -1.154950e-02 -1.262366e-01 -2.173837e-01 2.516441e-01 < Transition dipole moment: 0 -> 5 -1.579126e-02 1.010492e-02 1.053575e-02 2.150524e-02 -4.013740e-02 2.568415e-02 2.677921e-02 5.466089e-02 < Transition dipole moment: 0 -> 6 1.807764e-02 5.258976e-03 7.164619e-03 2.014422e-02 4.594878e-02 1.336699e-02 1.821065e-02 5.120150e-02 < Transition dipole moment: 0 -> 7 1.637863e+00 -2.180704e-01 -4.611152e-02 1.652960e+00 4.163033e+00 -5.542799e-01 -1.172038e-01 4.201405e+00 < Transition dipole moment: 0 -> 8 1.829364e-02 -2.559794e-02 5.811481e-01 5.819992e-01 4.649781e-02 -6.506348e-02 1.477132e+00 1.479295e+00 < Transition dipole moment: 0 -> 9 2.928830e-02 1.100173e-01 6.357494e-01 6.458630e-01 7.444345e-02 2.796362e-01 1.615914e+00 1.641620e+00 < Transition dipole moment: 0 -> 10 -9.869029e-02 -7.838120e-01 5.922008e-02 7.922172e-01 -2.508457e-01 -1.992252e+00 1.505225e-01 2.013616e+00 < Transition dipole moment: 0 -> 11 2.071574e-02 3.470872e-01 -4.741673e-02 3.509231e-01 5.265417e-02 8.822078e-01 -1.205213e-01 8.919576e-01 < Transition dipole moment: 0 -> 12 9.116894e-03 4.694404e-02 3.982806e-01 4.011413e-01 2.317284e-02 1.193199e-01 1.012329e+00 1.019600e+00 < Transition dipole moment: 0 -> 13 7.531005e-04 7.865691e-03 -5.996540e-02 6.048376e-02 1.914191e-03 1.999260e-02 -1.524169e-01 1.537344e-01 < Transition dipole moment: 0 -> 14 -5.874293e-03 2.027407e-02 -8.196198e-03 2.264338e-02 -1.493097e-02 5.153155e-02 -2.083266e-02 5.755375e-02 < Transition dipole moment: 0 -> 15 -2.890001e-03 -1.831966e-04 9.704517e-03 1.012735e-02 -7.345651e-03 -4.656393e-04 2.466643e-02 2.574117e-02 < Transition dipole moment: 0 -> 16 7.720986e-03 -5.565503e-02 -9.779303e-02 1.127855e-01 1.962479e-02 -1.414610e-01 -2.485651e-01 2.866722e-01 < Transition dipole moment: 0 -> 17 1.562752e-02 -2.722547e-02 -6.100668e-01 6.108739e-01 3.972120e-02 -6.920026e-02 -1.550635e+00 1.552687e+00 < Transition dipole moment: 0 -> 18 3.652211e-02 -6.818261e-01 5.049519e-02 6.846681e-01 9.282996e-02 -1.733029e+00 1.283460e-01 1.740253e+00 < Transition dipole moment: 0 -> 19 -9.213013e-03 -4.005226e-02 -3.687877e-02 5.521872e-02 -2.341715e-02 -1.018027e-01 -9.373651e-02 1.403520e-01 < Transition dipole moment: 0 -> 20 -1.334495e-01 -1.682490e-02 -2.218185e-02 1.363227e-01 -3.391948e-01 -4.276463e-02 -5.638064e-02 3.464978e-01 < Transition dipole moment: 0 -> 21 3.687760e-01 9.533066e-02 1.508579e-02 3.811971e-01 9.373353e-01 2.423064e-01 3.834427e-02 9.689067e-01 < Transition dipole moment: 0 -> 22 -1.032072e-02 -6.820121e-03 -8.219314e-03 1.485222e-02 -2.623266e-02 -1.733502e-02 -2.089142e-02 3.775058e-02 < Transition dipole moment: 0 -> 23 -1.293039e-02 3.124697e-03 -2.501861e-03 1.353581e-02 -3.286579e-02 7.942189e-03 -6.359097e-03 3.440460e-02 < Transition dipole moment: 0 -> 24 -4.808041e-03 3.781208e-02 7.290606e-01 7.300563e-01 -1.222082e-02 9.610875e-02 1.853088e+00 1.855618e+00 < Transition dipole moment: 0 -> 25 -1.431905e-03 2.724333e-02 -7.444763e-02 7.928870e-02 -3.639539e-03 6.924565e-02 -1.892270e-01 2.015318e-01 < Transition dipole moment: 0 -> 26 -1.548102e-04 6.800828e-01 -9.084974e-03 6.801435e-01 -3.934882e-04 1.728598e+00 -2.309171e-02 1.728753e+00 < Transition dipole moment: 0 -> 27 -9.372887e-04 5.770661e-02 2.510818e-03 5.776881e-02 -2.382351e-03 1.466756e-01 6.381863e-03 1.468337e-01 < Transition dipole moment: 0 -> 28 -1.216813e-03 -2.417227e-02 3.023002e-02 3.872510e-02 -3.092830e-03 -6.143980e-02 7.683706e-02 9.842941e-02 < Transition dipole moment: 0 -> 29 3.564147e-03 -4.501980e-02 7.183911e-03 4.572848e-02 9.059160e-03 -1.144289e-01 1.825968e-02 1.162302e-01 < Transition dipole moment: 0 -> 30 1.438673e-03 -1.860124e-02 -2.991912e-02 3.525946e-02 3.656744e-03 -4.727965e-02 -7.604682e-02 8.962062e-02 < Transition dipole moment: 0 -> 31 5.075408e-02 -3.928789e-02 1.223003e-02 6.533826e-02 1.290040e-01 -9.985988e-02 3.108564e-02 1.660733e-01 < Transition dipole moment: 0 -> 32 2.583996e-02 -2.135566e-02 1.884349e-02 3.845576e-02 6.567865e-02 -5.428069e-02 4.789538e-02 9.774480e-02 < Transition dipole moment: 0 -> 33 -1.637525e-03 -3.440173e-02 8.556090e-02 9.223246e-02 -4.162173e-03 -8.744048e-02 2.174742e-01 2.344316e-01 < Transition dipole moment: 0 -> 34 4.470695e-03 1.497148e-01 -3.864041e-01 4.144184e-01 1.136337e-02 3.805370e-01 -9.821415e-01 1.053347e+00 < Transition dipole moment: 0 -> 35 -9.382934e-03 -3.999360e-01 -1.386069e-01 4.233777e-01 -2.384904e-02 -1.016536e+00 -3.523036e-01 1.076119e+00 < Transition dipole moment: 0 -> 36 -3.912297e-02 -8.563238e-04 -1.266551e-03 3.915283e-02 -9.944068e-02 -2.176559e-03 -3.219251e-03 9.951658e-02 < Transition dipole moment: 0 -> 37 1.133687e+00 -1.795952e-02 -3.811707e-04 1.133829e+00 2.881544e+00 -4.564856e-02 -9.688396e-04 2.881906e+00 < Transition dipole moment: 0 -> 38 -8.987726e-02 3.496152e-03 1.001176e-02 9.050072e-02 -2.284453e-01 8.886335e-03 2.544737e-02 2.300299e-01 < Transition dipole moment: 0 -> 39 -6.738036e-02 4.322836e-03 1.926311e-03 6.754635e-02 -1.712638e-01 1.098756e-02 4.896196e-03 1.716857e-01 < Transition dipole moment: 0 -> 40 -5.037982e-03 4.537503e-03 1.929392e-03 7.049308e-03 -1.280527e-02 1.153318e-02 4.904026e-03 1.791756e-02 < Transition dipole moment: 0 -> 41 1.995570e-02 -1.518906e-03 -7.308582e-02 7.577648e-02 5.072235e-02 -3.860676e-03 -1.857657e-01 1.926046e-01 < Transition dipole moment: 0 -> 42 6.231263e-02 -8.619228e-02 2.708729e-03 1.063922e-01 1.583830e-01 -2.190790e-01 6.884905e-03 2.704222e-01 < Transition dipole moment: 0 -> 43 1.151449e+00 -1.246673e-02 3.548473e-03 1.151522e+00 2.926692e+00 -3.168727e-02 9.019319e-03 2.926877e+00 < Transition dipole moment: 0 -> 44 1.807218e-02 4.051480e-04 -1.130574e-02 2.132106e-02 4.593491e-02 1.029784e-03 -2.873633e-02 5.419274e-02 < Transition dipole moment: 0 -> 45 -7.079029e-02 -3.190818e-02 -3.060330e-01 3.157302e-01 -1.799310e-01 -8.110252e-02 -7.778584e-01 8.025064e-01 < Transition dipole moment: 0 -> 46 -2.873729e-01 -2.795435e-01 3.245682e-02 4.022203e-01 -7.304291e-01 -7.105289e-01 8.249703e-02 1.022342e+00 < Transition dipole moment: 0 -> 47 -8.013169e-01 9.581459e-02 1.157531e-02 8.071080e-01 -2.036745e+00 2.435364e-01 2.942151e-02 2.051464e+00 < Transition dipole moment: 0 -> 48 -5.411954e-04 -6.376765e-03 -1.085066e-02 1.259733e-02 -1.375582e-03 -1.620812e-02 -2.757963e-02 3.201924e-02 < Transition dipole moment: 0 -> 49 -2.628545e-03 5.679323e-03 -4.730407e-03 7.844788e-03 -6.681095e-03 1.443540e-02 -1.202350e-02 1.993947e-02 > Transition dipole moment: 0 -> 1 -1.489297e-03 2.539434e-05 -1.394295e-06 1.489515e-03 -3.785417e-03 6.454600e-05 -3.543945e-06 3.785969e-03 > Transition dipole moment: 0 -> 2 -3.384410e-02 5.309104e-04 -2.592001e-04 3.384925e-02 -8.602313e-02 1.349440e-03 -6.588212e-04 8.603623e-02 > Transition dipole moment: 0 -> 3 -9.797957e-03 -9.761571e-05 -4.396433e-03 1.073956e-02 -2.490393e-02 -2.481144e-04 -1.117462e-02 2.729724e-02 > Transition dipole moment: 0 -> 4 -1.101258e+00 1.936027e-02 -4.472384e-03 1.101438e+00 -2.799120e+00 4.920890e-02 -1.136767e-02 2.799576e+00 > Transition dipole moment: 0 -> 5 4.497490e-02 -8.498901e-02 -1.292584e-01 1.611013e-01 1.143148e-01 -2.160205e-01 -3.285423e-01 4.094787e-01 > Transition dipole moment: 0 -> 6 3.830001e-02 -1.333639e-01 7.572774e-02 1.580744e-01 9.734895e-02 -3.389773e-01 1.924808e-01 4.017851e-01 > Transition dipole moment: 0 -> 7 -2.633899e-02 5.680086e-04 -1.255051e-03 2.637499e-02 -6.694705e-02 1.443734e-03 -3.190023e-03 6.703856e-02 > Transition dipole moment: 0 -> 8 -1.008768e-01 9.918798e-04 8.413119e-04 1.008852e-01 -2.564033e-01 2.521108e-03 2.138402e-03 2.564246e-01 > Transition dipole moment: 0 -> 9 3.355728e-02 1.477383e-04 -9.687800e-04 3.357159e-02 8.529411e-02 3.755133e-04 -2.462394e-03 8.533048e-02 > Transition dipole moment: 0 -> 10 1.220695e-03 -2.106127e-03 -8.457242e-03 8.800615e-03 3.102698e-03 -5.353243e-03 -2.149617e-02 2.236894e-02 > Transition dipole moment: 0 -> 11 4.556803e-03 -7.376230e-03 2.454461e-03 9.010971e-03 1.158224e-02 -1.874851e-02 6.238619e-03 2.290361e-02 > Transition dipole moment: 0 -> 12 -1.939920e-03 -2.362220e-03 -4.614930e-02 4.625042e-02 -4.930785e-03 -6.004166e-03 -1.172998e-01 1.175569e-01 > Transition dipole moment: 0 -> 13 1.313951e-01 6.608731e-01 -2.661622e-02 6.743340e-01 3.339730e-01 1.679772e+00 -6.765169e-02 1.713986e+00 > Transition dipole moment: 0 -> 14 3.305073e-03 6.517143e-02 -6.444680e-03 6.557265e-02 8.400660e-03 1.656493e-01 -1.638075e-02 1.666691e-01 > Transition dipole moment: 0 -> 15 -5.460125e-03 1.391713e-01 -3.048283e-03 1.393117e-01 -1.387826e-02 3.537383e-01 -7.747965e-03 3.540952e-01 > Transition dipole moment: 0 -> 16 1.891409e-02 -7.576571e-03 1.854266e-02 2.754955e-02 4.807484e-02 -1.925773e-02 4.713074e-02 7.002397e-02 > Transition dipole moment: 0 -> 17 -2.713510e-02 6.784933e-03 2.466705e-02 3.729360e-02 -6.897057e-02 1.724558e-02 6.269739e-02 9.479088e-02 > Transition dipole moment: 0 -> 18 9.485695e-03 -2.592784e-03 6.430984e-03 1.174983e-02 2.411024e-02 -6.590202e-03 1.634593e-02 2.986509e-02 > Transition dipole moment: 0 -> 19 1.134256e-02 -3.866795e-03 2.228157e-02 2.529968e-02 2.882991e-02 -9.828414e-03 5.663411e-02 6.430539e-02 > Transition dipole moment: 0 -> 20 -1.256463e-01 2.587266e-01 -7.406221e-02 2.970045e-01 -3.193611e-01 6.576176e-01 -1.882474e-01 7.549103e-01 > Transition dipole moment: 0 -> 21 -5.639326e-02 7.012890e-02 2.641472e-01 2.790555e-01 -1.433374e-01 1.782499e-01 6.713953e-01 7.092885e-01 > Transition dipole moment: 0 -> 22 4.457092e-01 -1.121419e-01 -8.646036e-03 4.596817e-01 1.132880e+00 -2.850363e-01 -2.197604e-02 1.168395e+00 > Transition dipole moment: 0 -> 23 -4.589762e-03 -1.628220e-03 1.419258e-01 1.420094e-01 -1.166601e-02 -4.138524e-03 3.607396e-01 3.609519e-01 > Transition dipole moment: 0 -> 24 -2.119607e-02 4.847758e-03 4.207934e-02 4.736502e-02 -5.387505e-02 1.232177e-02 1.069550e-01 1.203899e-01 > Transition dipole moment: 0 -> 25 1.254144e-02 -8.656590e-02 -4.791999e-03 8.760083e-02 3.187718e-02 -2.200286e-01 -1.218005e-02 2.226591e-01 > Transition dipole moment: 0 -> 26 2.983739e-01 -1.224225e-01 -9.774147e-03 3.226605e-01 7.583910e-01 -3.111671e-01 -2.484341e-02 8.201213e-01 > Transition dipole moment: 0 -> 27 6.419180e-02 1.971890e-02 1.921278e-03 6.717971e-02 1.631593e-01 5.012045e-02 4.883402e-03 1.707538e-01 > Transition dipole moment: 0 -> 28 4.309623e-03 -3.172200e-03 -8.208943e-02 8.226367e-02 1.095397e-02 -8.062930e-03 -2.086506e-01 2.090934e-01 > Transition dipole moment: 0 -> 29 3.183772e-01 -1.164879e-02 4.843808e-03 3.186270e-01 8.092343e-01 -2.960827e-02 1.231174e-02 8.098693e-01 > Transition dipole moment: 0 -> 30 3.627623e-02 -4.031070e-03 -5.176472e-03 3.686476e-02 9.220501e-02 -1.024596e-02 -1.315728e-02 9.370089e-02 > Transition dipole moment: 0 -> 31 3.321245e-02 -2.565733e-03 6.595082e-03 3.395799e-02 8.441764e-02 -6.521445e-03 1.676303e-02 8.631261e-02 > Transition dipole moment: 0 -> 32 -6.355358e-03 2.012870e-04 8.222905e-02 8.247453e-02 -1.615371e-02 5.116206e-04 2.090054e-01 2.096294e-01 > Transition dipole moment: 0 -> 33 6.804030e-02 -7.078189e-02 -5.018383e-04 9.818254e-02 1.729412e-01 -1.799097e-01 -1.275546e-03 2.495552e-01 > Transition dipole moment: 0 -> 34 -5.868095e-04 5.157883e-03 -1.219569e-01 1.220674e-01 -1.491521e-03 1.311003e-02 -3.099837e-01 3.102644e-01 > Transition dipole moment: 0 -> 35 1.900331e-02 3.762073e-02 2.242212e-02 4.774093e-02 4.830161e-02 9.562238e-02 5.699135e-02 1.213454e-01 > Transition dipole moment: 0 -> 36 -6.976450e-02 -2.872786e-02 4.429604e-03 7.557776e-02 -1.773237e-01 -7.301896e-02 1.125893e-02 1.920995e-01 > Transition dipole moment: 0 -> 37 1.869765e-02 6.796424e-03 1.489377e-02 2.485192e-02 4.752469e-02 1.727479e-02 3.785621e-02 6.316729e-02 > Transition dipole moment: 0 -> 38 -7.214317e-03 3.196109e-03 4.293804e-03 8.983220e-03 -1.833697e-02 8.123699e-03 1.091376e-02 2.283307e-02 > Transition dipole moment: 0 -> 39 -3.134850e-02 1.847712e-02 -1.444501e-04 3.638891e-02 -7.967994e-02 4.696415e-02 -3.671556e-04 9.249140e-02 > Transition dipole moment: 0 -> 40 -6.743065e-01 -5.170480e-02 7.143202e-03 6.763236e-01 -1.713917e+00 -1.314205e-01 1.815621e-02 1.719044e+00 > Transition dipole moment: 0 -> 41 1.866392e-02 -1.548225e-03 -2.070690e-01 2.079142e-01 4.743895e-02 -3.935195e-03 -5.263170e-01 5.284653e-01 > Transition dipole moment: 0 -> 42 -2.387534e-01 3.051102e-01 -9.870581e-04 3.874228e-01 -6.068509e-01 7.755130e-01 -2.508852e-03 9.847307e-01 > Transition dipole moment: 0 -> 43 3.948804e-01 -2.012261e-02 -5.497667e-03 3.954310e-01 1.003686e+00 -5.114659e-02 -1.397368e-02 1.005086e+00 > Transition dipole moment: 0 -> 44 -3.881229e-03 2.759800e-02 1.467417e-01 1.493648e-01 -9.865101e-03 7.014714e-02 3.729803e-01 3.796476e-01 > Transition dipole moment: 0 -> 45 -8.914081e-03 1.478737e-01 -3.741622e-02 1.527942e-01 -2.265734e-02 3.758575e-01 -9.510255e-02 3.883642e-01 > Transition dipole moment: 0 -> 46 1.409577e-02 1.507870e-02 5.041645e-01 5.045868e-01 3.582789e-02 3.832625e-02 1.281459e+00 1.282532e+00 > Transition dipole moment: 0 -> 47 -4.304294e-01 -3.897151e-02 2.751542e-03 4.321988e-01 -1.094043e+00 -9.905573e-02 6.993724e-03 1.098540e+00 > Transition dipole moment: 0 -> 48 1.164538e-02 -9.698251e-04 -1.485862e-01 1.490450e-01 2.959961e-02 -2.465050e-03 -3.776686e-01 3.788347e-01 > Transition dipole moment: 0 -> 49 -1.227974e-01 2.086475e-01 -2.501568e-03 2.421141e-01 -3.121199e-01 5.303293e-01 -6.358354e-03 6.153929e-01 < Core kinetic: 2.165782e-05 5.893441e-04 < Core repulsion: 2.185214e+01 5.946319e+02 > Core kinetic: 3.323918e-02 9.044915e-01 > Core repulsion: 2.180434e+01 5.933311e+02 < (inc. core rep.): -1.202049e+01 -3.270969e+02 < Total: -1.202047e+01 -3.270963e+02 < Error: -1.324453e-07 -3.604048e-06 > (inc. core rep.): 3.756123e+00 1.022101e+02 > Total: 3.789362e+00 1.031146e+02 > Error: 2.656410e-02 7.228518e-01 < Atom coordinates: 0 C 6.703519e-05 3.775872e-02 -4.355100e-06 3.547349e-05 1.998105e-02 -2.304619e-06 < Atom coordinates: 1 C 2.822800e+00 -2.832377e-02 3.780480e-03 1.493762e+00 -1.498829e-02 2.000544e-03 < Atom coordinates: 2 H -6.616152e-01 1.967635e+00 1.878336e-03 -3.501117e-01 1.041228e+00 9.939723e-04 < Atom coordinates: 3 H -6.957185e-01 -9.835319e-01 -1.738450e+00 -3.681583e-01 -5.204627e-01 -9.199481e-01 < Atom coordinates: 4 H -6.993298e-01 -9.841405e-01 1.703726e+00 -3.700694e-01 -5.207847e-01 9.015730e-01 < Atom coordinates: 5 H 3.499743e+00 9.826470e-01 -1.702089e+00 1.851984e+00 5.199944e-01 -9.007069e-01 < Atom coordinates: 6 H 3.458390e+00 9.902078e-01 1.719667e+00 1.830101e+00 5.239954e-01 9.100087e-01 < Atom coordinates: 7 H 3.515059e+00 -1.965662e+00 6.351367e-07 1.860089e+00 -1.040184e+00 3.360998e-07 > Atom coordinates: 0 C -1.885270e-05 3.785092e-02 -2.103222e-06 -9.976419e-06 2.002984e-02 -1.112977e-06 > Atom coordinates: 1 C 2.823276e+00 -2.836827e-02 3.779074e-03 1.494014e+00 -1.501184e-02 1.999800e-03 > Atom coordinates: 2 H -6.669791e-01 1.974204e+00 1.860128e-03 -3.529502e-01 1.044703e+00 9.843372e-04 > Atom coordinates: 3 H -7.013397e-01 -9.872067e-01 -1.743864e+00 -3.711330e-01 -5.224073e-01 -9.228131e-01 > Atom coordinates: 4 H -7.050283e-01 -9.878944e-01 1.709094e+00 -3.730849e-01 -5.227712e-01 9.044138e-01 > Atom coordinates: 5 H 3.503796e+00 9.880623e-01 -1.711110e+00 1.854129e+00 5.228601e-01 -9.054803e-01 > Atom coordinates: 6 H 3.462226e+00 9.956575e-01 1.728752e+00 1.832131e+00 5.268793e-01 9.148160e-01 > Atom coordinates: 7 H 3.519201e+00 -1.976236e+00 -9.494280e-06 1.862281e+00 -1.045779e+00 -5.024156e-06 < Center of Mass: 1.409688e+00 4.008516e-03 9.965587e-04 7.459748e-01 2.121215e-03 5.273562e-04 > Center of Mass: 1.409688e+00 4.008509e-03 9.965586e-04 7.459748e-01 2.121212e-03 5.273561e-04 < Atom momenta: 0 C 4.258480e-03 -2.273335e-03 -2.770279e-04 3.548323e-01 -1.894227e-01 -2.308298e-02 < Atom momenta: 1 C -4.610922e-03 1.404586e-03 6.537591e-05 -3.841990e-01 1.170353e-01 5.447362e-03 < Atom momenta: 2 H -1.124527e-03 1.283054e-03 -6.052756e-05 -9.369973e-02 1.069088e-01 -5.043380e-03 < Atom momenta: 3 H -5.873303e-04 3.760066e-04 5.225277e-04 -4.893853e-02 3.133025e-02 4.353894e-02 < Atom momenta: 4 H -6.987614e-04 1.541517e-04 -2.712294e-04 -5.822338e-02 1.284449e-02 -2.259984e-02 < Atom momenta: 5 H 8.487727e-04 -5.647020e-05 -6.944792e-05 7.072287e-02 -4.705306e-03 -5.786656e-03 < Atom momenta: 6 H 1.019934e-03 -4.638553e-05 8.702890e-05 8.498466e-02 -3.865013e-03 7.251569e-03 < Atom momenta: 7 H 8.943533e-04 -8.416074e-04 3.300255e-06 7.452082e-02 -7.012583e-02 2.749894e-04 > Atom momenta: 0 C -1.144441e-03 3.590471e-03 -1.311420e-04 -9.535906e-02 2.991713e-01 -1.092724e-02 > Atom momenta: 1 C 2.561906e-02 -1.424356e-03 -2.418085e-05 2.134674e+00 -1.186826e-01 -2.014838e-03 > Atom momenta: 2 H -2.968774e-02 3.621100e-02 -1.569008e-04 -2.473692e+00 3.017234e+00 -1.307355e-02 > Atom momenta: 3 H -3.052617e-02 -1.917501e-02 -2.827576e-02 -2.543553e+00 -1.597732e+00 -2.356041e+00 > Atom momenta: 4 H -3.104791e-02 -1.981507e-02 2.827953e-02 -2.587026e+00 -1.651065e+00 2.356355e+00 > Atom momenta: 5 H 2.241753e-02 2.877302e-02 -4.809123e-02 1.867911e+00 2.397474e+00 -4.007139e+00 > Atom momenta: 6 H 2.143093e-02 2.896684e-02 4.845061e-02 1.785704e+00 2.413624e+00 4.037083e+00 > Atom momenta: 7 H 2.293875e-02 -5.712690e-02 -5.092001e-05 1.911341e+00 -4.760024e+00 -4.242843e-03 < Energy of MO: 0 occ -1.296556e+00 -3.528138e+01 < Energy of MO: 1 occ -8.489653e-01 -2.310171e+01 < Energy of MO: 2 occ -5.677154e-01 -1.544845e+01 < Energy of MO: 3 occ -5.624098e-01 -1.530407e+01 < Energy of MO: 4 occ -4.997655e-01 -1.359942e+01 < Energy of MO: 5 occ -4.380615e-01 -1.192036e+01 < Energy of MO: 6 occ -4.317328e-01 -1.174814e+01 < Energy of MO: 7 unocc 1.407206e-01 3.829233e+00 < Energy of MO: 8 unocc 1.509307e-01 4.107066e+00 < Energy of MO: 9 unocc 1.615360e-01 4.395655e+00 < Energy of MO: 10 unocc 1.658863e-01 4.514033e+00 < Energy of MO: 11 unocc 1.793117e-01 4.879357e+00 < Energy of MO: 12 unocc 1.903730e-01 5.180355e+00 < Energy of MO: 13 unocc 1.963307e-01 5.342474e+00 > Energy of MO: 0 occ -3.511643e+00 -9.555743e+01 > Energy of MO: 1 occ -3.064476e+00 -8.338930e+01 > Energy of MO: 2 occ -2.765786e+00 -7.526147e+01 > Energy of MO: 3 occ -2.763945e+00 -7.521137e+01 > Energy of MO: 4 occ -2.669457e+00 -7.264021e+01 > Energy of MO: 5 occ -2.604021e+00 -7.085958e+01 > Energy of MO: 6 occ -2.544164e+00 -6.923078e+01 > Energy of MO: 7 unocc -2.481485e+00 -6.752520e+01 > Energy of MO: 8 unocc -2.446660e+00 -6.657755e+01 > Energy of MO: 9 unocc -2.444742e+00 -6.652535e+01 > Energy of MO: 10 unocc -2.392490e+00 -6.510348e+01 > Energy of MO: 11 unocc -2.042223e+00 -5.557217e+01 > Energy of MO: 12 unocc -1.973804e+00 -5.371037e+01 > Energy of MO: 13 unocc -1.954525e+00 -5.318577e+01 < Electronic energy(SCF): -1.229908e+01 -3.346778e+02 > Electronic energy(SCF): 3.774511e+00 1.027105e+02 < Core repulsion energy: 2.185192e+01 5.946256e+02 > Core repulsion energy: 2.177739e+01 5.925978e+02 < Total Dipole moment(SCF): -1.947338e-02 -3.353082e-02 -1.462152e-02 4.144052e-02 -4.949641e-02 -8.522685e-02 -3.716419e-02 1.053313e-01 > Total Dipole moment(SCF): 6.797385e+00 -1.698553e-01 -1.813656e-02 6.799531e+00 1.727723e+01 -4.317292e-01 -4.609855e-02 1.728269e+01 < Electronic Dipole moment(SCF): 8.144889e-03 -2.236450e-02 -5.183143e-04 2.380712e-02 2.070225e-02 -5.684490e-02 -1.317424e-03 6.051166e-02 > Electronic Dipole moment(SCF): 6.829835e+00 -1.580983e-01 -4.022644e-03 6.831666e+00 1.735971e+01 -4.018459e-01 -1.022454e-02 1.736437e+01 < Core Dipole moment: -2.761827e-02 -1.116632e-02 -1.410320e-02 3.295991e-02 -7.019866e-02 -2.838195e-02 -3.584677e-02 8.377576e-02 > Core Dipole moment: -3.245051e-02 -1.175701e-02 -1.411392e-02 3.728895e-02 -8.248099e-02 -2.988334e-02 -3.587401e-02 9.477907e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.698655e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.685358e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.257290e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.740284e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.819381e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.837335e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.848509e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.337331e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -7.867626e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.554953e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Excitation energies: 1 2.785796e-01 7.580597e+00 -6.391030e-01 (6 -> 9) < Excitation energies: 2 2.791754e-01 7.596811e+00 9.099720e-01 (6 -> 7) < Excitation energies: 3 2.837193e-01 7.720457e+00 9.017899e-01 (5 -> 7) < Excitation energies: 4 2.901015e-01 7.894126e+00 8.681943e-01 (6 -> 8) < Excitation energies: 5 2.945231e-01 8.014446e+00 8.259455e-01 (5 -> 8) < Excitation energies: 6 3.063479e-01 8.336219e+00 5.970878e-01 (5 -> 13) < Excitation energies: 7 3.213328e-01 8.743980e+00 9.390150e-01 (4 -> 7) < Excitation energies: 8 3.312361e-01 9.013465e+00 7.351421e-01 (6 -> 10) < Excitation energies: 9 3.371033e-01 9.173121e+00 7.259696e-01 (6 -> 11) < Excitation energies: 10 3.403687e-01 9.261977e+00 8.917992e-01 (5 -> 11) < Excitation energies: 11 3.506782e-01 9.542515e+00 6.574883e-01 (5 -> 10) < Excitation energies: 12 3.544195e-01 9.644323e+00 -6.201668e-01 (5 -> 9) < Excitation energies: 13 3.572853e-01 9.722305e+00 7.042888e-01 (5 -> 12) < Excitation energies: 14 3.659946e-01 9.959298e+00 6.198154e-01 (6 -> 12) < Excitation energies: 15 3.672115e-01 9.992412e+00 6.631664e-01 (6 -> 13) < Excitation energies: 16 3.992025e-01 1.086294e+01 9.033825e-01 (4 -> 8) < Excitation energies: 17 4.017747e-01 1.093293e+01 9.526467e-01 (4 -> 9) < Excitation energies: 18 4.075241e-01 1.108938e+01 9.361401e-01 (4 -> 10) < Excitation energies: 19 4.146390e-01 1.128299e+01 9.604687e-01 (4 -> 12) < Excitation energies: 20 4.178765e-01 1.137109e+01 8.680323e-01 (4 -> 13) < Excitation energies: 21 4.190241e-01 1.140232e+01 8.283833e-01 (4 -> 11) < Excitation energies: 22 4.282029e-01 1.165209e+01 8.719811e-01 (3 -> 7) < Excitation energies: 23 4.341094e-01 1.181281e+01 8.507555e-01 (2 -> 7) < Excitation energies: 24 4.744117e-01 1.290950e+01 8.918777e-01 (3 -> 8) < Excitation energies: 25 4.769905e-01 1.297968e+01 8.696551e-01 (3 -> 9) < Excitation energies: 26 4.806486e-01 1.307922e+01 8.768871e-01 (2 -> 8) < Excitation energies: 27 4.827180e-01 1.313553e+01 8.716435e-01 (3 -> 10) < Excitation energies: 28 4.852302e-01 1.320389e+01 8.746278e-01 (2 -> 9) < Excitation energies: 29 4.894852e-01 1.331968e+01 8.843711e-01 (2 -> 10) < Excitation energies: 30 4.944372e-01 1.345443e+01 -8.750756e-01 (3 -> 11) < Excitation energies: 31 4.970099e-01 1.352444e+01 7.240347e-01 (3 -> 12) < Excitation energies: 32 4.978198e-01 1.354648e+01 8.225838e-01 (2 -> 11) < Excitation energies: 33 5.072834e-01 1.380399e+01 -7.403165e-01 (2 -> 12) < Excitation energies: 34 5.152077e-01 1.401963e+01 7.087636e-01 (3 -> 13) < Excitation energies: 35 5.154894e-01 1.402729e+01 -7.834500e-01 (2 -> 13) < Excitation energies: 36 7.253845e-01 1.973887e+01 9.894236e-01 (1 -> 7) < Excitation energies: 37 7.454484e-01 2.028484e+01 9.789516e-01 (1 -> 8) < Excitation energies: 38 7.498202e-01 2.040381e+01 9.842775e-01 (1 -> 9) < Excitation energies: 39 7.530626e-01 2.049204e+01 9.711594e-01 (1 -> 10) < Excitation energies: 40 7.742341e-01 2.106815e+01 9.739757e-01 (1 -> 11) < Excitation energies: 41 7.770245e-01 2.114408e+01 9.848176e-01 (1 -> 12) < Excitation energies: 42 7.810892e-01 2.125469e+01 9.831600e-01 (1 -> 13) < Excitation energies: 43 1.131914e+00 3.080120e+01 9.018590e-01 (0 -> 7) < Excitation energies: 44 1.188820e+00 3.234969e+01 9.883912e-01 (0 -> 8) < Excitation energies: 45 1.193189e+00 3.246858e+01 9.915077e-01 (0 -> 9) < Excitation energies: 46 1.196923e+00 3.257018e+01 9.815149e-01 (0 -> 10) < Excitation energies: 47 1.206686e+00 3.283587e+01 9.122793e-01 (0 -> 11) < Excitation energies: 48 1.218122e+00 3.314705e+01 9.936707e-01 (0 -> 12) < Excitation energies: 49 1.223421e+00 3.329124e+01 9.936179e-01 (0 -> 13) > Excitation energies: 1 -5.202648e-02 -1.415724e+00 1.313905e-03 (6 -> 7) > Excitation energies: 2 -3.295390e-02 -8.967284e-01 3.083213e-02 (6 -> 7) > Excitation energies: 3 -2.009424e-02 -5.467964e-01 3.314834e-02 (6 -> 8) > Excitation energies: 4 2.635617e-02 7.171935e-01 9.779867e-01 (6 -> 7) > Excitation energies: 5 5.935074e-02 1.615029e+00 9.215949e-01 (6 -> 8) > Excitation energies: 6 6.045520e-02 1.645083e+00 9.219921e-01 (6 -> 9) > Excitation energies: 7 9.558891e-02 2.601127e+00 2.024218e-02 (6 -> 7) > Excitation energies: 8 9.825290e-02 2.673619e+00 7.571403e-02 (6 -> 7) > Excitation energies: 9 1.582862e-01 4.307222e+00 8.429881e-02 (6 -> 11) > Excitation energies: 10 2.086358e-01 5.677313e+00 4.949301e-02 (6 -> 8) > Excitation energies: 11 2.101509e-01 5.718544e+00 5.084524e-02 (6 -> 9) > Excitation energies: 12 2.129048e-01 5.793481e+00 1.879199e-01 (6 -> 10) > Excitation energies: 13 2.680367e-01 7.293709e+00 9.263542e-01 (5 -> 11) > Excitation energies: 14 2.794330e-01 7.603820e+00 8.663031e-02 (5 -> 11) > Excitation energies: 15 2.824202e-01 7.685106e+00 1.745608e-01 (5 -> 11) > Excitation energies: 16 3.159658e-01 8.597937e+00 5.745381e-02 (5 -> 12) > Excitation energies: 17 3.178279e-01 8.648607e+00 7.090209e-02 (5 -> 12) > Excitation energies: 18 3.178775e-01 8.649956e+00 2.752435e-02 (5 -> 9) > Excitation energies: 19 3.197438e-01 8.700742e+00 7.433061e-02 (5 -> 12) > Excitation energies: 20 3.223875e-01 8.772682e+00 6.552037e-01 (5 -> 13) > Excitation energies: 21 3.234486e-01 8.801554e+00 9.079273e-01 (5 -> 12) > Excitation energies: 22 3.485608e-01 9.484898e+00 4.750399e-01 (6 -> 11) > Excitation energies: 23 3.680388e-01 1.001493e+01 9.079936e-01 (6 -> 12) > Excitation energies: 24 3.700624e-01 1.006999e+01 1.068565e-01 (6 -> 12) > Excitation energies: 25 3.866929e-01 1.052253e+01 8.853777e-01 (6 -> 13) > Excitation energies: 26 4.210314e-01 1.145694e+01 5.949310e-01 (6 -> 11) > Excitation energies: 27 5.116643e-01 1.392321e+01 2.691984e-01 (4 -> 11) > Excitation energies: 28 5.554539e-01 1.511479e+01 1.448860e-01 (4 -> 10) > Excitation energies: 29 5.783427e-01 1.573763e+01 9.246588e-01 (4 -> 11) > Excitation energies: 30 5.852527e-01 1.592567e+01 9.794949e-02 (4 -> 11) > Excitation energies: 31 5.861770e-01 1.595082e+01 8.924846e-02 (4 -> 11) > Excitation energies: 32 6.197113e-01 1.686334e+01 9.245190e-01 (4 -> 12) > Excitation energies: 33 6.367923e-01 1.732814e+01 9.271405e-01 (4 -> 13) > Excitation energies: 34 7.150619e-01 1.945798e+01 7.533356e-01 (3 -> 11) > Excitation energies: 35 7.203779e-01 1.960264e+01 7.521815e-01 (2 -> 11) > Excitation energies: 36 7.851296e-01 2.136463e+01 8.050308e-01 (3 -> 12) > Excitation energies: 37 7.887219e-01 2.146239e+01 8.039609e-01 (2 -> 12) > Excitation energies: 38 8.025136e-01 2.183768e+01 7.474033e-01 (3 -> 13) > Excitation energies: 39 8.081104e-01 2.198998e+01 7.460772e-01 (2 -> 13) > Excitation energies: 40 9.006391e-01 2.450783e+01 9.451914e-01 (1 -> 11) > Excitation energies: 41 9.355756e-01 2.545851e+01 9.469898e-01 (1 -> 12) > Excitation energies: 42 9.534396e-01 2.594462e+01 9.346883e-01 (1 -> 13) > Excitation energies: 43 1.004046e+00 2.732169e+01 9.723977e-01 (0 -> 7) > Excitation energies: 44 1.048663e+00 2.853579e+01 9.929090e-01 (0 -> 8) > Excitation energies: 45 1.050374e+00 2.858235e+01 9.952119e-01 (0 -> 9) > Excitation energies: 46 1.074649e+00 2.924292e+01 9.834831e-01 (0 -> 10) > Excitation energies: 47 1.422352e+00 3.870447e+01 9.856729e-01 (0 -> 11) > Excitation energies: 48 1.480180e+00 4.027806e+01 9.789759e-01 (0 -> 12) > Excitation energies: 49 1.498653e+00 4.078075e+01 9.778877e-01 (0 -> 13) < Total dipole moment: 0 -1.947338e-02 -3.353082e-02 -1.462152e-02 4.144052e-02 -4.949641e-02 -8.522685e-02 -3.716419e-02 1.053313e-01 < Total dipole moment: 1 -1.948176e-02 -2.144508e-02 3.882774e-03 2.923194e-02 -4.951770e-02 -5.450797e-02 9.869028e-03 7.430020e-02 < Total dipole moment: 2 -7.201023e-03 -3.581897e-02 -1.052780e-02 3.802220e-02 -1.830318e-02 -9.104276e-02 -2.675900e-02 9.664282e-02 < Total dipole moment: 3 -6.792659e-02 -3.925285e-02 -2.053077e-02 8.109452e-02 -1.726522e-01 -9.977081e-02 -5.218402e-02 2.061217e-01 < Total dipole moment: 4 4.241970e-02 -5.987662e-02 -3.935951e-02 8.326951e-02 1.078201e-01 -1.521912e-01 -1.000419e-01 2.116500e-01 < Total dipole moment: 5 -2.770855e-03 -5.819912e-02 -4.265849e-02 7.221193e-02 -7.042813e-03 -1.479274e-01 -1.084271e-01 1.835444e-01 < Total dipole moment: 6 4.870604e-03 -2.519092e-02 -1.299982e-02 2.876283e-02 1.237984e-02 -6.402893e-02 -3.304227e-02 7.310784e-02 < Total dipole moment: 7 -6.456326e-02 -5.217100e-02 -2.653832e-02 8.714649e-02 -1.641035e-01 -1.326055e-01 -6.745369e-02 2.215043e-01 < Total dipole moment: 8 2.756803e-02 -8.985193e-03 -4.453279e-03 2.933533e-02 7.007097e-02 -2.283809e-02 -1.131911e-02 7.456300e-02 < Total dipole moment: 9 -1.511254e-02 -3.257579e-02 6.152825e-03 3.643389e-02 -3.841225e-02 -8.279941e-02 1.563892e-02 9.260572e-02 < Total dipole moment: 10 -3.104240e-02 -3.265434e-02 -1.586370e-02 4.776603e-02 -7.890194e-02 -8.299906e-02 -4.032151e-02 1.214092e-01 < Total dipole moment: 11 -1.965993e-02 -1.377779e-02 2.836113e-03 2.417403e-02 -4.997058e-02 -3.501964e-02 7.208682e-03 6.144428e-02 < Total dipole moment: 12 -1.764648e-02 -2.045340e-02 7.383766e-03 2.800464e-02 -4.485290e-02 -5.198736e-02 1.876767e-02 7.118071e-02 < Total dipole moment: 13 2.142568e-02 -1.048699e-02 1.869902e-03 2.392767e-02 5.445867e-02 -2.665527e-02 4.752817e-03 6.081808e-02 < Total dipole moment: 14 2.361596e-02 -1.956444e-02 -8.814161e-03 3.190878e-02 6.002578e-02 -4.972785e-02 -2.240337e-02 8.110404e-02 < Total dipole moment: 15 2.886279e-02 -1.743186e-02 -4.307007e-03 3.399236e-02 7.336191e-02 -4.430738e-02 -1.094732e-02 8.639999e-02 < Total dipole moment: 16 1.597561e-03 -7.567714e-02 -5.717826e-02 9.486272e-02 4.060597e-03 -1.923521e-01 -1.453327e-01 2.411170e-01 < Total dipole moment: 17 -9.246226e-02 -5.461178e-02 1.619821e-02 1.086006e-01 -2.350157e-01 -1.388093e-01 4.117175e-02 2.760353e-01 < Total dipole moment: 18 6.309970e-03 -8.351416e-03 -2.992088e-02 3.169891e-02 1.603835e-02 -2.122719e-02 -7.605132e-02 8.057062e-02 < Total dipole moment: 19 3.432955e-02 -2.578171e-02 -8.526878e-03 4.377125e-02 8.725703e-02 -6.553059e-02 -2.167317e-02 1.112554e-01 < Total dipole moment: 20 -3.410693e-02 -2.987022e-02 -1.704871e-02 4.843729e-02 -8.669118e-02 -7.592253e-02 -4.333350e-02 1.231153e-01 < Total dipole moment: 21 -2.867898e-02 -4.015398e-02 -1.697887e-02 5.218340e-02 -7.289470e-02 -1.020613e-01 -4.315598e-02 1.326370e-01 < Total dipole moment: 22 -9.832251e-02 -5.734788e-02 -1.453425e-02 1.147490e-01 -2.499110e-01 -1.457638e-01 -3.694238e-02 2.916630e-01 < Total dipole moment: 23 -5.212843e-02 -2.915632e-02 -2.779533e-02 6.587901e-02 -1.324973e-01 -7.410799e-02 -7.064869e-02 1.674478e-01 < Total dipole moment: 24 -3.347707e-02 -8.200621e-02 -4.676911e-02 1.001653e-01 -8.509023e-02 -2.084390e-01 -1.188753e-01 2.545948e-01 < Total dipole moment: 25 -1.031528e-01 -5.045817e-02 2.057582e-02 1.166615e-01 -2.621884e-01 -1.282519e-01 5.229854e-02 2.965239e-01 < Total dipole moment: 26 -1.737718e-03 -5.848119e-02 -5.741521e-02 8.197302e-02 -4.416841e-03 -1.486444e-01 -1.459349e-01 2.083547e-01 < Total dipole moment: 27 -3.652583e-02 -1.670217e-02 -1.525291e-02 4.296219e-02 -9.283942e-02 -4.245268e-02 -3.876904e-02 1.091990e-01 < Total dipole moment: 28 -7.621333e-02 -3.132560e-02 9.125002e-03 8.290374e-02 -1.937150e-01 -7.962175e-02 2.319345e-02 2.107203e-01 < Total dipole moment: 29 -5.356597e-03 6.632156e-03 -2.596543e-02 2.732914e-02 -1.361511e-02 1.685726e-02 -6.599754e-02 6.946376e-02 < Total dipole moment: 30 -7.108138e-02 -5.219283e-02 -9.001878e-03 8.864360e-02 -1.806709e-01 -1.326610e-01 -2.288049e-02 2.253096e-01 < Total dipole moment: 31 -1.553864e-02 -2.668738e-02 -7.015261e-03 3.166828e-02 -3.949530e-02 -6.783258e-02 -1.783102e-02 8.049275e-02 < Total dipole moment: 32 -2.328189e-02 -2.714065e-02 -2.172205e-02 4.183908e-02 -5.917667e-02 -6.898466e-02 -5.521196e-02 1.063444e-01 < Total dipole moment: 33 -8.686633e-03 -1.571777e-02 -7.451027e-03 1.944283e-02 -2.207922e-02 -3.995060e-02 -1.893862e-02 4.941876e-02 < Total dipole moment: 34 -2.931885e-02 -2.203640e-02 -8.525061e-03 3.765467e-02 -7.452109e-02 -5.601096e-02 -2.166855e-02 9.570865e-02 < Total dipole moment: 35 -2.097701e-02 -1.303886e-02 -1.377306e-02 2.827974e-02 -5.331825e-02 -3.314147e-02 -3.500764e-02 7.187995e-02 < Total dipole moment: 36 -3.948879e-02 -4.990852e-02 -2.298386e-02 6.766449e-02 -1.003705e-01 -1.268548e-01 -5.841915e-02 1.719860e-01 < Total dipole moment: 37 3.111942e-02 -8.265059e-02 -6.224634e-02 1.080470e-01 7.909770e-02 -2.100769e-01 -1.582144e-01 2.746280e-01 < Total dipole moment: 38 -6.936148e-02 -5.129706e-02 2.307472e-02 8.930199e-02 -1.762993e-01 -1.303841e-01 5.865009e-02 2.269831e-01 < Total dipole moment: 39 3.982953e-02 -1.281168e-03 -2.590798e-02 4.753164e-02 1.012366e-01 -3.256405e-03 -6.585153e-02 1.208134e-01 < Total dipole moment: 40 3.894681e-03 -4.013974e-02 -1.350023e-02 4.252791e-02 9.899294e-03 -1.020251e-01 -3.431417e-02 1.080952e-01 < Total dipole moment: 41 6.884298e-02 -2.000718e-02 -3.010549e-03 7.175449e-02 1.749814e-01 -5.085320e-02 -7.652055e-03 1.823818e-01 < Total dipole moment: 42 -4.230503e-03 -2.302249e-02 -1.081236e-02 2.578448e-02 -1.075287e-02 -5.851735e-02 -2.748227e-02 6.553762e-02 < Total dipole moment: 43 -8.542621e-02 -7.384359e-02 -3.333694e-02 1.177364e-01 -2.171318e-01 -1.876917e-01 -8.473407e-02 2.992562e-01 < Total dipole moment: 44 -1.986321e-02 -1.095311e-01 -7.535146e-02 1.344226e-01 -5.048725e-02 -2.784003e-01 -1.915243e-01 3.416683e-01 < Total dipole moment: 45 -1.235746e-01 -7.781093e-02 1.152944e-02 1.464860e-01 -3.140954e-01 -1.977757e-01 2.930491e-02 3.723304e-01 < Total dipole moment: 46 -1.211659e-02 -2.685702e-02 -3.866686e-02 4.861314e-02 -3.079730e-02 -6.826374e-02 -9.828138e-02 1.235623e-01 < Total dipole moment: 47 -5.573063e-02 -6.855484e-02 -2.684021e-02 9.233670e-02 -1.416532e-01 -1.742491e-01 -6.822102e-02 2.346965e-01 < Total dipole moment: 48 1.816808e-02 -4.566550e-02 -1.525015e-02 5.145856e-02 4.617865e-02 -1.160701e-01 -3.876202e-02 1.307946e-01 < Total dipole moment: 49 -5.712024e-02 -4.916623e-02 -2.259948e-02 7.868149e-02 -1.451852e-01 -1.249681e-01 -5.744217e-02 1.999884e-01 > Total dipole moment: 0 6.797385e+00 -1.698553e-01 -1.813656e-02 6.799531e+00 1.727723e+01 -4.317292e-01 -4.609855e-02 1.728269e+01 > Total dipole moment: 1 6.797387e+00 -1.698553e-01 -1.813655e-02 6.799533e+00 1.727724e+01 -4.317293e-01 -4.609853e-02 1.728269e+01 > Total dipole moment: 2 6.798481e+00 -1.698693e-01 -1.813236e-02 6.800627e+00 1.728002e+01 -4.317649e-01 -4.608787e-02 1.728547e+01 > Total dipole moment: 3 6.798766e+00 -1.698924e-01 -1.814443e-02 6.800912e+00 1.728074e+01 -4.318235e-01 -4.611856e-02 1.728620e+01 > Total dipole moment: 4 7.897106e+00 -1.839166e-01 -1.389238e-02 7.899260e+00 2.007245e+01 -4.674696e-01 -3.531093e-02 2.007792e+01 > Total dipole moment: 5 7.940731e+00 -2.021572e-01 -2.482979e-02 7.943343e+00 2.018333e+01 -5.138324e-01 -6.311105e-02 2.018997e+01 > Total dipole moment: 6 7.934185e+00 -2.026713e-01 -2.101131e-02 7.936801e+00 2.016669e+01 -5.151391e-01 -5.340544e-02 2.017334e+01 > Total dipole moment: 7 6.797878e+00 -1.698851e-01 -1.813707e-02 6.800025e+00 1.727849e+01 -4.318048e-01 -4.609984e-02 1.728394e+01 > Total dipole moment: 8 6.803933e+00 -1.702817e-01 -1.813638e-02 6.806087e+00 1.729387e+01 -4.328130e-01 -4.609808e-02 1.729935e+01 > Total dipole moment: 9 6.793678e+00 -1.726931e-01 -1.834843e-02 6.795898e+00 1.726781e+01 -4.389422e-01 -4.663707e-02 1.727345e+01 > Total dipole moment: 10 6.800499e+00 -1.699484e-01 -1.815578e-02 6.802647e+00 1.728515e+01 -4.319658e-01 -4.614741e-02 1.729061e+01 > Total dipole moment: 11 6.800689e+00 -1.699685e-01 -1.814288e-02 6.802837e+00 1.728563e+01 -4.320170e-01 -4.611461e-02 1.729109e+01 > Total dipole moment: 12 6.761666e+00 -1.781275e-01 -1.982814e-02 6.764041e+00 1.718644e+01 -4.527550e-01 -5.039810e-02 1.719248e+01 > Total dipole moment: 13 6.667677e+00 -5.326094e-01 -4.070798e-02 6.689040e+00 1.694755e+01 -1.353758e+00 -1.034694e-01 1.700185e+01 > Total dipole moment: 14 6.796205e+00 -1.728050e-01 -1.833310e-02 6.798426e+00 1.727423e+01 -4.392267e-01 -4.659811e-02 1.727988e+01 > Total dipole moment: 15 6.794082e+00 -1.801510e-01 -1.890419e-02 6.796497e+00 1.726884e+01 -4.578982e-01 -4.804967e-02 1.727497e+01 > Total dipole moment: 16 6.799316e+00 -1.715710e-01 -1.812991e-02 6.801505e+00 1.728214e+01 -4.360902e-01 -4.608165e-02 1.728770e+01 > Total dipole moment: 17 6.799374e+00 -1.724781e-01 -1.813816e-02 6.801586e+00 1.728229e+01 -4.383958e-01 -4.610262e-02 1.728791e+01 > Total dipole moment: 18 6.798536e+00 -1.701971e-01 -1.814526e-02 6.800691e+00 1.728016e+01 -4.325979e-01 -4.612066e-02 1.728564e+01 > Total dipole moment: 19 6.799483e+00 -1.731247e-01 -1.813269e-02 6.801711e+00 1.728257e+01 -4.400393e-01 -4.608872e-02 1.728823e+01 > Total dipole moment: 20 6.578803e+00 1.059152e-01 -2.515889e-02 6.579704e+00 1.672165e+01 2.692097e-01 -6.394753e-02 1.672394e+01 > Total dipole moment: 21 6.936522e+00 -6.371194e-01 -1.560564e-02 6.965738e+00 1.763088e+01 -1.619396e+00 -3.966560e-02 1.770514e+01 > Total dipole moment: 22 6.659713e+00 -1.301991e-01 -2.380568e-02 6.661028e+00 1.692731e+01 -3.309331e-01 -6.050802e-02 1.693065e+01 > Total dipole moment: 23 6.584478e+00 -6.932980e-01 -1.791440e-02 6.620901e+00 1.673608e+01 -1.762188e+00 -4.553387e-02 1.682866e+01 > Total dipole moment: 24 6.790079e+00 -1.775202e-01 -1.846455e-02 6.792424e+00 1.725866e+01 -4.512114e-01 -4.693221e-02 1.726462e+01 > Total dipole moment: 25 6.489035e+00 7.668267e-01 -1.105100e-02 6.534196e+00 1.649348e+01 1.949080e+00 -2.808886e-02 1.660827e+01 > Total dipole moment: 26 6.358322e+00 -1.755996e-01 -3.356066e-02 6.360835e+00 1.616125e+01 -4.463297e-01 -8.530271e-02 1.616763e+01 > Total dipole moment: 27 6.706287e+00 -2.039585e-01 -2.067421e-02 6.709420e+00 1.704569e+01 -5.184110e-01 -5.254861e-02 1.705365e+01 > Total dipole moment: 28 6.745235e+00 -1.915249e-01 -1.912765e-02 6.747981e+00 1.714468e+01 -4.868079e-01 -4.861764e-02 1.715166e+01 > Total dipole moment: 29 5.766364e+00 -5.345516e-01 -4.275126e-02 5.791246e+00 1.465664e+01 -1.358695e+00 -1.086629e-01 1.471988e+01 > Total dipole moment: 30 6.785863e+00 -1.742058e-01 -1.842700e-02 6.788124e+00 1.724795e+01 -4.427871e-01 -4.683676e-02 1.725369e+01 > Total dipole moment: 31 6.788051e+00 -1.733218e-01 -1.838081e-02 6.790288e+00 1.725351e+01 -4.405401e-01 -4.671938e-02 1.725919e+01 > Total dipole moment: 32 6.104641e+00 -6.634478e-01 -1.631530e-02 6.140608e+00 1.551645e+01 -1.686316e+00 -4.146935e-02 1.560787e+01 > Total dipole moment: 33 5.970603e+00 7.446224e-01 -9.899874e-03 6.016864e+00 1.517576e+01 1.892642e+00 -2.516297e-02 1.529335e+01 > Total dipole moment: 34 5.399317e+00 -5.915993e-01 -4.499696e-02 5.431818e+00 1.372370e+01 -1.503696e+00 -1.143709e-01 1.380631e+01 > Total dipole moment: 35 5.406363e+00 -5.917616e-01 -4.456037e-02 5.438835e+00 1.374161e+01 -1.504108e+00 -1.132612e-01 1.382414e+01 > Total dipole moment: 36 5.807181e+00 -6.831817e-01 -1.466081e-02 5.847247e+00 1.476038e+01 -1.736475e+00 -3.726407e-02 1.486222e+01 > Total dipole moment: 37 5.814361e+00 -6.851572e-01 -1.358647e-02 5.854607e+00 1.477863e+01 -1.741496e+00 -3.453336e-02 1.488093e+01 > Total dipole moment: 38 5.675172e+00 8.208903e-01 -7.309480e-03 5.734238e+00 1.442485e+01 2.086495e+00 -1.857885e-02 1.457498e+01 > Total dipole moment: 39 5.683524e+00 8.212463e-01 -6.890980e-03 5.742555e+00 1.444608e+01 2.087400e+00 -1.751513e-02 1.459612e+01 > Total dipole moment: 40 6.117512e+00 -5.612953e-01 -4.264842e-02 6.143356e+00 1.554917e+01 -1.426671e+00 -1.084015e-01 1.561486e+01 > Total dipole moment: 41 6.449072e+00 -6.762181e-01 -1.467398e-02 6.484445e+00 1.639191e+01 -1.718775e+00 -3.729753e-02 1.648182e+01 > Total dipole moment: 42 6.329617e+00 7.407789e-01 -8.458696e-03 6.372823e+00 1.608829e+01 1.882873e+00 -2.149987e-02 1.619810e+01 > Total dipole moment: 43 7.458001e+00 -1.760998e-01 -1.117908e-02 7.460088e+00 1.895635e+01 -4.476012e-01 -2.841439e-02 1.896166e+01 > Total dipole moment: 44 7.512562e+00 -1.874257e-01 -2.182060e-02 7.514931e+00 1.909503e+01 -4.763887e-01 -5.546245e-02 1.910105e+01 > Total dipole moment: 45 7.509976e+00 -1.882043e-01 -1.649276e-02 7.512352e+00 1.908846e+01 -4.783677e-01 -4.192042e-02 1.909450e+01 > Total dipole moment: 46 5.401449e+00 -3.333032e-01 -6.172864e-02 5.412075e+00 1.372912e+01 -8.471724e-01 -1.568986e-01 1.375612e+01 > Total dipole moment: 47 5.750379e+00 -6.001664e-01 -4.511302e-02 5.781790e+00 1.461601e+01 -1.525471e+00 -1.146659e-01 1.469585e+01 > Total dipole moment: 48 6.158628e+00 -6.953119e-01 -1.449209e-02 6.197771e+00 1.565367e+01 -1.767307e+00 -3.683522e-02 1.575317e+01 > Total dipole moment: 49 6.029311e+00 8.103064e-01 -7.515443e-03 6.083523e+00 1.532498e+01 2.059594e+00 -1.910235e-02 1.546278e+01 < Electronic dipole moment: 0 8.144889e-03 -2.236450e-02 -5.183143e-04 2.380712e-02 2.070225e-02 -5.684490e-02 -1.317424e-03 6.051166e-02 < Electronic dipole moment: 1 8.136514e-03 -1.027877e-02 1.798597e-02 2.225649e-02 2.068096e-02 -2.612602e-02 4.571580e-02 5.657036e-02 < Electronic dipole moment: 2 2.041725e-02 -2.465265e-02 3.575403e-03 3.220871e-02 5.189548e-02 -6.266081e-02 9.087770e-03 8.186639e-02 < Electronic dipole moment: 3 -4.030832e-02 -2.808653e-02 -6.427567e-03 4.954722e-02 -1.024535e-01 -7.138886e-02 -1.633725e-02 1.259365e-01 < Electronic dipole moment: 4 7.003797e-02 -4.871030e-02 -2.525631e-02 8.897130e-02 1.780188e-01 -1.238093e-01 -6.419515e-02 2.261425e-01 < Electronic dipole moment: 5 2.484742e-02 -4.703281e-02 -2.855529e-02 6.037287e-02 6.315585e-02 -1.195455e-01 -7.258032e-02 1.534526e-01 < Electronic dipole moment: 6 3.248888e-02 -1.402460e-02 1.103377e-03 3.540387e-02 8.257850e-02 -3.564698e-02 2.804504e-03 8.998768e-02 < Electronic dipole moment: 7 -3.694499e-02 -4.100468e-02 -1.243512e-02 5.657692e-02 -9.390482e-02 -1.042235e-01 -3.160692e-02 1.438042e-01 < Electronic dipole moment: 8 5.518631e-02 2.181124e-03 9.649922e-03 5.606609e-02 1.402696e-01 5.543865e-03 2.452766e-02 1.425058e-01 < Electronic dipole moment: 9 1.250573e-02 -2.140947e-02 2.025603e-02 3.201664e-02 3.178641e-02 -5.441746e-02 5.148569e-02 8.137821e-02 < Electronic dipole moment: 10 -3.424132e-03 -2.148802e-02 -1.760498e-03 2.183023e-02 -8.703278e-03 -5.461711e-02 -4.474741e-03 5.548692e-02 < Electronic dipole moment: 11 7.958339e-03 -2.611469e-03 1.693931e-02 1.889697e-02 2.022808e-02 -6.637693e-03 4.305545e-02 4.803130e-02 < Electronic dipole moment: 12 9.971789e-03 -9.287079e-03 2.148697e-02 2.544359e-02 2.534576e-02 -2.360541e-02 5.461443e-02 6.467116e-02 < Electronic dipole moment: 13 4.904396e-02 6.793289e-04 1.597310e-02 5.158402e-02 1.246573e-01 1.726682e-03 4.059959e-02 1.311135e-01 < Electronic dipole moment: 14 5.123423e-02 -8.398121e-03 5.289040e-03 5.218667e-02 1.302244e-01 -2.134590e-02 1.344340e-02 1.326453e-01 < Electronic dipole moment: 15 5.648106e-02 -6.265543e-03 9.796194e-03 5.766570e-02 1.435606e-01 -1.592542e-02 2.489945e-02 1.465716e-01 < Electronic dipole moment: 16 2.921583e-02 -6.451082e-02 -4.307506e-02 8.288952e-02 7.425926e-02 -1.639702e-01 -1.094859e-01 2.106842e-01 < Electronic dipole moment: 17 -6.484399e-02 -4.344546e-02 3.030141e-02 8.372829e-02 -1.648170e-01 -1.104274e-01 7.701852e-02 2.128161e-01 < Electronic dipole moment: 18 3.392824e-02 2.814900e-03 -1.581768e-02 3.753996e-02 8.623701e-02 7.154765e-03 -4.020455e-02 9.541707e-02 < Electronic dipole moment: 19 6.194782e-02 -1.461539e-02 5.576323e-03 6.389239e-02 1.574557e-01 -3.714864e-02 1.417360e-02 1.623983e-01 < Electronic dipole moment: 20 -6.488655e-03 -1.870390e-02 -2.945505e-03 2.001536e-02 -1.649252e-02 -4.754058e-02 -7.486728e-03 5.087397e-02 < Electronic dipole moment: 21 -1.060703e-03 -2.898766e-02 -2.875664e-03 2.914926e-02 -2.696039e-03 -7.367931e-02 -7.309209e-03 7.409004e-02 < Electronic dipole moment: 22 -7.070424e-02 -4.618156e-02 -4.310450e-04 8.445124e-02 -1.797123e-01 -1.173818e-01 -1.095607e-03 2.146537e-01 < Electronic dipole moment: 23 -2.451016e-02 -1.799000e-02 -1.369213e-02 3.334460e-02 -6.229862e-02 -4.572604e-02 -3.480192e-02 8.475354e-02 < Electronic dipole moment: 24 -5.858793e-03 -7.083989e-02 -3.266591e-02 7.822837e-02 -1.489157e-02 -1.800571e-01 -8.302848e-02 1.988367e-01 < Electronic dipole moment: 25 -7.553455e-02 -3.929186e-02 3.467903e-02 9.193450e-02 -1.919897e-01 -9.986996e-02 8.814531e-02 2.336742e-01 < Electronic dipole moment: 26 2.588055e-02 -4.731487e-02 -4.331201e-02 6.916958e-02 6.578182e-02 -1.202624e-01 -1.100882e-01 1.758116e-01 < Electronic dipole moment: 27 -8.907558e-03 -5.535849e-03 -1.149711e-03 1.055045e-02 -2.264076e-02 -1.407073e-02 -2.922275e-03 2.681658e-02 < Electronic dipole moment: 28 -4.859506e-02 -2.015928e-02 2.322820e-02 5.751022e-02 -1.235163e-01 -5.123979e-02 5.904022e-02 1.461764e-01 < Electronic dipole moment: 29 2.226168e-02 1.779847e-02 -1.186222e-02 3.087200e-02 5.658355e-02 4.523921e-02 -3.015077e-02 7.846880e-02 < Electronic dipole moment: 30 -4.346311e-02 -4.102651e-02 5.101324e-03 5.998533e-02 -1.104722e-01 -1.042790e-01 1.296627e-02 1.524675e-01 < Electronic dipole moment: 31 1.207963e-02 -1.552107e-02 7.087940e-03 2.090598e-02 3.070336e-02 -3.945063e-02 1.801575e-02 5.313770e-02 < Electronic dipole moment: 32 4.336382e-03 -1.597433e-02 -7.618851e-03 1.822170e-02 1.102199e-02 -4.060271e-02 -1.936519e-02 4.631495e-02 < Electronic dipole moment: 33 1.893164e-02 -4.551456e-03 6.652175e-03 2.057606e-02 4.811944e-02 -1.156865e-02 1.690815e-02 5.229913e-02 < Electronic dipole moment: 34 -1.700574e-03 -1.087008e-02 5.578140e-03 1.233557e-02 -4.322428e-03 -2.762900e-02 1.417822e-02 3.135390e-02 < Electronic dipole moment: 35 6.641264e-03 -1.872538e-03 3.301390e-04 6.908095e-03 1.688041e-02 -4.759519e-03 8.391299e-04 1.755863e-02 < Electronic dipole moment: 36 -1.187052e-02 -3.874220e-02 -8.880658e-03 4.148172e-02 -3.017185e-02 -9.847287e-02 -2.257238e-02 1.054360e-01 < Electronic dipole moment: 37 5.873770e-02 -7.148427e-02 -4.814314e-02 1.042971e-01 1.492964e-01 -1.816949e-01 -1.223677e-01 2.650968e-01 < Electronic dipole moment: 38 -4.174321e-02 -4.013074e-02 3.717792e-02 6.881257e-02 -1.061007e-01 -1.020022e-01 9.449686e-02 1.749041e-01 < Electronic dipole moment: 39 6.744781e-02 9.885149e-03 -1.180478e-02 6.918291e-02 1.714353e-01 2.512555e-02 -3.000476e-02 1.758455e-01 < Electronic dipole moment: 40 3.151295e-02 -2.897342e-02 6.029728e-04 4.281225e-02 8.009795e-02 -7.364310e-02 1.532604e-03 1.088179e-01 < Electronic dipole moment: 41 9.646125e-02 -8.840867e-03 1.109265e-02 9.749862e-02 2.451801e-01 -2.247125e-02 2.819471e-02 2.478168e-01 < Electronic dipole moment: 42 2.338777e-02 -1.185618e-02 3.290846e-03 2.642700e-02 5.944579e-02 -3.013540e-02 8.364498e-03 6.717075e-02 < Electronic dipole moment: 43 -5.780794e-02 -6.267727e-02 -1.923374e-02 8.740786e-02 -1.469331e-01 -1.593098e-01 -4.888730e-02 2.221687e-01 < Electronic dipole moment: 44 7.755062e-03 -9.836475e-02 -6.124826e-02 1.161340e-01 1.971141e-02 -2.500183e-01 -1.556776e-01 2.951833e-01 < Electronic dipole moment: 45 -9.595636e-02 -6.664462e-02 2.563264e-02 1.196084e-01 -2.438968e-01 -1.693937e-01 6.515168e-02 3.040142e-01 < Electronic dipole moment: 46 1.550169e-02 -1.569070e-02 -2.456366e-02 3.301324e-02 3.940136e-02 -3.988179e-02 -6.243461e-02 8.391129e-02 < Electronic dipole moment: 47 -2.811236e-02 -5.738852e-02 -1.273701e-02 6.516117e-02 -7.145450e-02 -1.458671e-01 -3.237425e-02 1.656232e-01 < Electronic dipole moment: 48 4.578635e-02 -3.449918e-02 -1.146947e-03 5.734020e-02 1.163773e-01 -8.768819e-02 -2.915248e-03 1.457443e-01 < Electronic dipole moment: 49 -2.950197e-02 -3.799991e-02 -8.496283e-03 4.885229e-02 -7.498655e-02 -9.658616e-02 -2.159540e-02 1.241702e-01 > Electronic dipole moment: 0 6.829835e+00 -1.580983e-01 -4.022644e-03 6.831666e+00 1.735971e+01 -4.018459e-01 -1.022454e-02 1.736437e+01 > Electronic dipole moment: 1 6.829837e+00 -1.580983e-01 -4.022637e-03 6.831668e+00 1.735972e+01 -4.018459e-01 -1.022452e-02 1.736437e+01 > Electronic dipole moment: 2 6.830931e+00 -1.581123e-01 -4.018443e-03 6.832762e+00 1.736250e+01 -4.018816e-01 -1.021386e-02 1.736715e+01 > Electronic dipole moment: 3 6.831216e+00 -1.581354e-01 -4.030516e-03 6.833047e+00 1.736322e+01 -4.019402e-01 -1.024455e-02 1.736788e+01 > Electronic dipole moment: 4 7.929557e+00 -1.721596e-01 2.215330e-04 7.931425e+00 2.015493e+01 -4.375862e-01 5.630808e-04 2.015968e+01 > Electronic dipole moment: 5 7.973181e+00 -1.904002e-01 -1.071587e-02 7.975462e+00 2.026581e+01 -4.839490e-01 -2.723704e-02 2.027161e+01 > Electronic dipole moment: 6 7.966636e+00 -1.909143e-01 -6.897395e-03 7.968926e+00 2.024917e+01 -4.852558e-01 -1.753143e-02 2.025499e+01 > Electronic dipole moment: 7 6.830329e+00 -1.581280e-01 -4.023151e-03 6.832160e+00 1.736097e+01 -4.019215e-01 -1.022583e-02 1.736562e+01 > Electronic dipole moment: 8 6.836383e+00 -1.585247e-01 -4.022460e-03 6.838222e+00 1.737636e+01 -4.029297e-01 -1.022407e-02 1.738103e+01 > Electronic dipole moment: 9 6.826129e+00 -1.609361e-01 -4.234513e-03 6.828027e+00 1.735029e+01 -4.090589e-01 -1.076306e-02 1.735512e+01 > Electronic dipole moment: 10 6.832950e+00 -1.581914e-01 -4.041866e-03 6.834782e+00 1.736763e+01 -4.020825e-01 -1.027340e-02 1.737229e+01 > Electronic dipole moment: 11 6.833139e+00 -1.582115e-01 -4.028963e-03 6.834972e+00 1.736811e+01 -4.021337e-01 -1.024060e-02 1.737277e+01 > Electronic dipole moment: 12 6.794117e+00 -1.663705e-01 -5.714218e-03 6.796156e+00 1.726893e+01 -4.228716e-01 -1.452410e-02 1.727411e+01 > Electronic dipole moment: 13 6.700128e+00 -5.208524e-01 -2.659406e-02 6.720395e+00 1.703003e+01 -1.323875e+00 -6.759537e-02 1.708154e+01 > Electronic dipole moment: 14 6.828656e+00 -1.610480e-01 -4.219186e-03 6.830556e+00 1.735671e+01 -4.093433e-01 -1.072410e-02 1.736154e+01 > Electronic dipole moment: 15 6.826533e+00 -1.683940e-01 -4.790273e-03 6.828611e+00 1.735132e+01 -4.280149e-01 -1.217566e-02 1.735660e+01 > Electronic dipole moment: 16 6.831767e+00 -1.598140e-01 -4.015997e-03 6.833637e+00 1.736462e+01 -4.062069e-01 -1.020765e-02 1.736938e+01 > Electronic dipole moment: 17 6.831825e+00 -1.607211e-01 -4.024246e-03 6.833716e+00 1.736477e+01 -4.085125e-01 -1.022862e-02 1.736958e+01 > Electronic dipole moment: 18 6.830987e+00 -1.584401e-01 -4.031342e-03 6.832825e+00 1.736264e+01 -4.027146e-01 -1.024665e-02 1.736731e+01 > Electronic dipole moment: 19 6.831934e+00 -1.613677e-01 -4.018776e-03 6.833840e+00 1.736505e+01 -4.101559e-01 -1.021471e-02 1.736989e+01 > Electronic dipole moment: 20 6.611254e+00 1.176722e-01 -1.104497e-02 6.612310e+00 1.680413e+01 2.990930e-01 -2.807353e-02 1.680682e+01 > Electronic dipole moment: 21 6.968973e+00 -6.253624e-01 -1.491725e-03 6.996975e+00 1.771337e+01 -1.589513e+00 -3.791588e-03 1.778454e+01 > Electronic dipole moment: 22 6.692164e+00 -1.184421e-01 -9.691766e-03 6.693219e+00 1.700979e+01 -3.010498e-01 -2.463402e-02 1.701247e+01 > Electronic dipole moment: 23 6.616929e+00 -6.815410e-01 -3.800484e-03 6.651936e+00 1.681856e+01 -1.732305e+00 -9.659868e-03 1.690754e+01 > Electronic dipole moment: 24 6.822529e+00 -1.657632e-01 -4.350631e-03 6.824544e+00 1.734114e+01 -4.213280e-01 -1.105820e-02 1.734626e+01 > Electronic dipole moment: 25 6.521485e+00 7.785837e-01 3.062912e-03 6.567798e+00 1.657597e+01 1.978963e+00 7.785148e-03 1.669368e+01 > Electronic dipole moment: 26 6.390773e+00 -1.638426e-01 -1.944675e-02 6.392902e+00 1.624373e+01 -4.164463e-01 -4.942871e-02 1.624914e+01 > Electronic dipole moment: 27 6.738738e+00 -1.922015e-01 -6.560294e-03 6.741481e+00 1.712817e+01 -4.885276e-01 -1.667461e-02 1.713514e+01 > Electronic dipole moment: 28 6.777686e+00 -1.797679e-01 -5.013729e-03 6.780071e+00 1.722716e+01 -4.569245e-01 -1.274363e-02 1.723322e+01 > Electronic dipole moment: 29 5.798815e+00 -5.227946e-01 -2.863734e-02 5.822404e+00 1.473912e+01 -1.328812e+00 -7.278887e-02 1.479908e+01 > Electronic dipole moment: 30 6.818314e+00 -1.624488e-01 -4.313079e-03 6.820250e+00 1.733043e+01 -4.129038e-01 -1.096276e-02 1.733535e+01 > Electronic dipole moment: 31 6.820502e+00 -1.615648e-01 -4.266897e-03 6.822416e+00 1.733599e+01 -4.106568e-01 -1.084537e-02 1.734086e+01 > Electronic dipole moment: 32 6.137091e+00 -6.516907e-01 -2.201379e-03 6.171596e+00 1.559893e+01 -1.656433e+00 -5.595348e-03 1.568663e+01 > Electronic dipole moment: 33 6.003053e+00 7.563794e-01 4.214044e-03 6.050518e+00 1.525824e+01 1.922525e+00 1.071103e-02 1.537889e+01 > Electronic dipole moment: 34 5.431768e+00 -5.798423e-01 -3.088305e-02 5.462717e+00 1.380618e+01 -1.473812e+00 -7.849689e-02 1.388484e+01 > Electronic dipole moment: 35 5.438813e+00 -5.800046e-01 -3.044645e-02 5.469737e+00 1.382409e+01 -1.474225e+00 -7.738717e-02 1.390269e+01 > Electronic dipole moment: 36 5.839631e+00 -6.714247e-01 -5.468918e-04 5.878104e+00 1.484287e+01 -1.706592e+00 -1.390061e-03 1.494065e+01 > Electronic dipole moment: 37 5.846811e+00 -6.734002e-01 5.274509e-04 5.885463e+00 1.486112e+01 -1.711613e+00 1.340647e-03 1.495936e+01 > Electronic dipole moment: 38 5.707622e+00 8.326473e-01 6.804437e-03 5.768041e+00 1.450733e+01 2.116379e+00 1.729516e-02 1.466090e+01 > Electronic dipole moment: 39 5.715975e+00 8.330033e-01 7.222938e-03 5.776358e+00 1.452856e+01 2.117284e+00 1.835888e-02 1.468204e+01 > Electronic dipole moment: 40 6.149963e+00 -5.495383e-01 -2.853450e-02 6.174532e+00 1.563165e+01 -1.396787e+00 -7.252749e-02 1.569410e+01 > Electronic dipole moment: 41 6.481523e+00 -6.644611e-01 -5.600579e-04 6.515493e+00 1.647439e+01 -1.688892e+00 -1.423525e-03 1.656073e+01 > Electronic dipole moment: 42 6.362068e+00 7.525359e-01 5.655221e-03 6.406422e+00 1.617077e+01 1.912756e+00 1.437414e-02 1.628350e+01 > Electronic dipole moment: 43 7.490452e+00 -1.643428e-01 2.934839e-03 7.492255e+00 1.903883e+01 -4.177179e-01 7.459619e-03 1.904342e+01 > Electronic dipole moment: 44 7.545012e+00 -1.756687e-01 -7.706685e-03 7.547061e+00 1.917751e+01 -4.465054e-01 -1.958844e-02 1.918272e+01 > Electronic dipole moment: 45 7.542426e+00 -1.764473e-01 -2.378842e-03 7.544490e+00 1.917094e+01 -4.484843e-01 -6.046414e-03 1.917619e+01 > Electronic dipole moment: 46 5.433900e+00 -3.215462e-01 -4.761472e-02 5.443613e+00 1.381160e+01 -8.172891e-01 -1.210246e-01 1.383629e+01 > Electronic dipole moment: 47 5.782829e+00 -5.884094e-01 -3.099910e-02 5.812771e+00 1.469849e+01 -1.495588e+00 -7.879188e-02 1.477459e+01 > Electronic dipole moment: 48 6.191078e+00 -6.835549e-01 -3.781687e-04 6.228700e+00 1.573615e+01 -1.737424e+00 -9.612091e-04 1.583178e+01 > Electronic dipole moment: 49 6.061762e+00 8.220634e-01 6.598474e-03 6.117253e+00 1.540746e+01 2.089477e+00 1.677165e-02 1.554851e+01 < Transition dipole moment: 0 -> 1 -1.346680e-01 -2.085309e-01 -7.067468e-02 2.580998e-01 -3.422921e-01 -5.300328e-01 -1.796372e-01 6.560245e-01 < Transition dipole moment: 0 -> 2 -3.069990e-02 -4.950371e-02 -1.306719e+00 1.308017e+00 -7.803138e-02 -1.258259e-01 -3.321349e+00 3.324647e+00 < Transition dipole moment: 0 -> 3 1.616311e-01 1.296695e+00 -6.143356e-02 1.308173e+00 4.108253e-01 3.295872e+00 -1.561486e-01 3.325046e+00 < Transition dipole moment: 0 -> 4 -4.537264e-03 -4.958912e-02 -8.539778e-02 9.885569e-02 -1.153258e-02 -1.260430e-01 -2.170595e-01 2.512661e-01 < Transition dipole moment: 0 -> 5 -1.572522e-02 1.005993e-02 1.055033e-02 2.144281e-02 -3.996954e-02 2.556979e-02 2.681628e-02 5.450221e-02 < Transition dipole moment: 0 -> 6 1.805117e-02 5.240133e-03 7.163820e-03 2.011527e-02 4.588150e-02 1.331909e-02 1.820862e-02 5.112792e-02 < Transition dipole moment: 0 -> 7 1.637910e+00 -2.179280e-01 -4.609047e-02 1.652987e+00 4.163154e+00 -5.539177e-01 -1.171503e-01 4.201475e+00 < Transition dipole moment: 0 -> 8 1.827145e-02 -2.566298e-02 5.799441e-01 5.807991e-01 4.644140e-02 -6.522880e-02 1.474071e+00 1.476244e+00 < Transition dipole moment: 0 -> 9 2.927861e-02 1.095468e-01 6.367343e-01 6.467521e-01 7.441881e-02 2.784402e-01 1.618417e+00 1.643880e+00 < Transition dipole moment: 0 -> 10 -9.872410e-02 -7.838875e-01 5.896364e-02 7.922770e-01 -2.509317e-01 -1.992444e+00 1.498707e-01 2.013768e+00 < Transition dipole moment: 0 -> 11 2.066606e-02 3.470128e-01 -4.746414e-02 3.508530e-01 5.252788e-02 8.820187e-01 -1.206418e-01 8.917794e-01 < Transition dipole moment: 0 -> 12 9.107356e-03 4.694777e-02 3.983091e-01 4.011698e-01 2.314859e-02 1.193294e-01 1.012401e+00 1.019672e+00 < Transition dipole moment: 0 -> 13 7.568630e-04 7.873374e-03 -5.960849e-02 6.013098e-02 1.923754e-03 2.001212e-02 -1.515097e-01 1.528377e-01 < Transition dipole moment: 0 -> 14 -5.872716e-03 2.024711e-02 -8.197891e-03 2.261945e-02 -1.492696e-02 5.146303e-02 -2.083697e-02 5.749293e-02 < Transition dipole moment: 0 -> 15 -2.889180e-03 -1.737212e-04 9.690949e-03 1.011395e-02 -7.343566e-03 -4.415552e-04 2.463194e-02 2.570711e-02 < Transition dipole moment: 0 -> 16 7.675154e-03 -5.551624e-02 -9.752349e-02 1.124802e-01 1.950830e-02 -1.411082e-01 -2.478800e-01 2.858962e-01 < Transition dipole moment: 0 -> 17 1.560406e-02 -2.727536e-02 -6.102063e-01 6.110148e-01 3.966157e-02 -6.932706e-02 -1.550990e+00 1.553045e+00 < Transition dipole moment: 0 -> 18 3.631240e-02 -6.819511e-01 5.046987e-02 6.847796e-01 9.229694e-02 -1.733347e+00 1.282816e-01 1.740537e+00 < Transition dipole moment: 0 -> 19 -9.200225e-03 -3.994425e-02 -3.679926e-02 5.508514e-02 -2.338464e-02 -1.015282e-01 -9.353442e-02 1.400125e-01 < Transition dipole moment: 0 -> 20 -1.322031e-01 -1.643179e-02 -2.212763e-02 1.350455e-01 -3.360268e-01 -4.176544e-02 -5.624284e-02 3.432515e-01 < Transition dipole moment: 0 -> 21 3.691779e-01 9.511453e-02 1.515177e-02 3.815346e-01 9.383568e-01 2.417571e-01 3.851198e-02 9.697645e-01 < Transition dipole moment: 0 -> 22 -1.031575e-02 -6.815478e-03 -8.198230e-03 1.483497e-02 -2.622002e-02 -1.732322e-02 -2.083783e-02 3.770674e-02 < Transition dipole moment: 0 -> 23 -1.293157e-02 3.122140e-03 -2.501507e-03 1.353628e-02 -3.286878e-02 7.935690e-03 -6.358199e-03 3.440579e-02 < Transition dipole moment: 0 -> 24 -4.805670e-03 3.776560e-02 7.290010e-01 7.299944e-01 -1.221480e-02 9.599060e-02 1.852936e+00 1.855461e+00 < Transition dipole moment: 0 -> 25 -1.429531e-03 2.713484e-02 -7.441194e-02 7.921793e-02 -3.633506e-03 6.896990e-02 -1.891363e-01 2.013519e-01 < Transition dipole moment: 0 -> 26 -1.527414e-04 6.801508e-01 -9.083202e-03 6.802114e-01 -3.882300e-04 1.728771e+00 -2.308720e-02 1.728925e+00 < Transition dipole moment: 0 -> 27 -9.356998e-04 5.751104e-02 2.553778e-03 5.757531e-02 -2.378312e-03 1.461785e-01 6.491058e-03 1.463419e-01 < Transition dipole moment: 0 -> 28 -1.222622e-03 -2.400538e-02 3.017203e-02 3.857596e-02 -3.107595e-03 -6.101561e-02 7.668967e-02 9.805033e-02 < Transition dipole moment: 0 -> 29 3.548936e-03 -4.487641e-02 7.170929e-03 4.558409e-02 9.020498e-03 -1.140645e-01 1.822669e-02 1.158632e-01 < Transition dipole moment: 0 -> 30 1.435467e-03 -1.860163e-02 -2.986867e-02 3.521674e-02 3.648594e-03 -4.728063e-02 -7.591860e-02 8.951203e-02 < Transition dipole moment: 0 -> 31 5.072228e-02 -3.927091e-02 1.219686e-02 6.529715e-02 1.289232e-01 -9.981672e-02 3.100133e-02 1.659688e-01 < Transition dipole moment: 0 -> 32 2.585544e-02 -2.132883e-02 1.884589e-02 3.845244e-02 6.571798e-02 -5.421248e-02 4.790148e-02 9.773637e-02 < Transition dipole moment: 0 -> 33 -1.634266e-03 -3.438965e-02 8.534894e-02 9.203130e-02 -4.153890e-03 -8.740980e-02 2.169354e-01 2.339203e-01 < Transition dipole moment: 0 -> 34 4.480192e-03 1.505495e-01 -3.861863e-01 4.145179e-01 1.138751e-02 3.826588e-01 -9.815880e-01 1.053600e+00 < Transition dipole moment: 0 -> 35 -9.343520e-03 -3.995945e-01 -1.394413e-01 4.233284e-01 -2.374886e-02 -1.015668e+00 -3.544245e-01 1.075994e+00 < Transition dipole moment: 0 -> 36 -3.906095e-02 -8.538684e-04 -1.266457e-03 3.909080e-02 -9.928305e-02 -2.170317e-03 -3.219014e-03 9.935893e-02 < Transition dipole moment: 0 -> 37 1.133749e+00 -1.795197e-02 -3.786478e-04 1.133891e+00 2.881702e+00 -4.562937e-02 -9.624268e-04 2.882064e+00 < Transition dipole moment: 0 -> 38 -8.979770e-02 3.491104e-03 9.996017e-03 9.041977e-02 -2.282430e-01 8.873503e-03 2.540735e-02 2.298242e-01 < Transition dipole moment: 0 -> 39 -6.724972e-02 4.317473e-03 1.923262e-03 6.741561e-02 -1.709318e-01 1.097392e-02 4.888447e-03 1.713534e-01 < Transition dipole moment: 0 -> 40 -5.005496e-03 4.523945e-03 1.926275e-03 7.016524e-03 -1.272270e-02 1.149872e-02 4.896104e-03 1.783423e-02 < Transition dipole moment: 0 -> 41 1.993355e-02 -1.521025e-03 -7.311969e-02 7.580336e-02 5.066604e-02 -3.866061e-03 -1.858518e-01 1.926730e-01 < Transition dipole moment: 0 -> 42 6.217808e-02 -8.621658e-02 2.709062e-03 1.063332e-01 1.580409e-01 -2.191407e-01 6.885750e-03 2.702721e-01 < Transition dipole moment: 0 -> 43 1.151522e+00 -1.247933e-02 3.547834e-03 1.151595e+00 2.926879e+00 -3.171929e-02 9.017696e-03 2.927064e+00 < Transition dipole moment: 0 -> 44 1.809162e-02 4.470835e-04 -1.127857e-02 2.132399e-02 4.598432e-02 1.136373e-03 -2.866726e-02 5.420019e-02 < Transition dipole moment: 0 -> 45 -7.064270e-02 -3.188323e-02 -3.060237e-01 3.156857e-01 -1.795559e-01 -8.103910e-02 -7.778349e-01 8.023931e-01 < Transition dipole moment: 0 -> 46 -2.866063e-01 -2.796446e-01 3.240646e-02 4.017393e-01 -7.284807e-01 -7.107858e-01 8.236902e-02 1.021120e+00 < Transition dipole moment: 0 -> 47 -8.015220e-01 9.556222e-02 1.156426e-02 8.072815e-01 -2.037266e+00 2.428950e-01 2.939341e-02 2.051905e+00 < Transition dipole moment: 0 -> 48 -5.224225e-04 -6.371085e-03 -1.083448e-02 1.257973e-02 -1.327866e-03 -1.619369e-02 -2.753852e-02 3.197450e-02 < Transition dipole moment: 0 -> 49 -2.554306e-03 5.663173e-03 -4.729220e-03 7.807786e-03 -6.492401e-03 1.439435e-02 -1.202048e-02 1.984542e-02 > Transition dipole moment: 0 -> 1 -1.472374e-03 2.523405e-05 -1.300069e-06 1.472591e-03 -3.742403e-03 6.413857e-05 -3.304447e-06 3.742954e-03 > Transition dipole moment: 0 -> 2 -3.450715e-02 5.443565e-04 -2.591367e-04 3.451242e-02 -8.770846e-02 1.383616e-03 -6.586598e-04 8.772184e-02 > Transition dipole moment: 0 -> 3 -9.615576e-03 -1.021886e-04 -4.615088e-03 1.066625e-02 -2.444036e-02 -2.597376e-04 -1.173039e-02 2.711090e-02 > Transition dipole moment: 0 -> 4 -1.096279e+00 1.936106e-02 -4.360366e-03 1.096459e+00 -2.786464e+00 4.921093e-02 -1.108295e-02 2.786920e+00 > Transition dipole moment: 0 -> 5 4.514882e-02 -8.537772e-02 -1.273278e-01 1.598128e-01 1.147569e-01 -2.170086e-01 -3.236350e-01 4.062037e-01 > Transition dipole moment: 0 -> 6 3.735909e-02 -1.311430e-01 7.623541e-02 1.562243e-01 9.495735e-02 -3.333323e-01 1.937711e-01 3.970826e-01 > Transition dipole moment: 0 -> 7 -2.651965e-02 5.789726e-04 -1.215425e-03 2.655380e-02 -6.740624e-02 1.471602e-03 -3.089303e-03 6.749304e-02 > Transition dipole moment: 0 -> 8 -1.003627e-01 1.023003e-03 8.541834e-04 1.003716e-01 -2.550966e-01 2.600215e-03 2.171118e-03 2.551191e-01 > Transition dipole moment: 0 -> 9 3.120293e-02 1.650852e-04 -9.680240e-04 3.121838e-02 7.930995e-02 4.196047e-04 -2.460472e-03 7.934921e-02 > Transition dipole moment: 0 -> 10 1.257083e-03 -2.126536e-03 -7.619254e-03 8.009709e-03 3.195187e-03 -5.405117e-03 -1.936621e-02 2.035865e-02 > Transition dipole moment: 0 -> 11 4.473530e-03 -7.451257e-03 2.167732e-03 8.957275e-03 1.137058e-02 -1.893921e-02 5.509825e-03 2.276713e-02 > Transition dipole moment: 0 -> 12 -1.975279e-03 -2.308046e-03 -4.712245e-02 4.722027e-02 -5.020660e-03 -5.866469e-03 -1.197733e-01 1.200220e-01 > Transition dipole moment: 0 -> 13 1.314604e-01 6.600228e-01 -2.642123e-02 6.735058e-01 3.341390e-01 1.677611e+00 -6.715608e-02 1.711881e+00 > Transition dipole moment: 0 -> 14 3.343420e-03 6.808852e-02 -6.488789e-03 6.847868e-02 8.498128e-03 1.730638e-01 -1.649286e-02 1.740555e-01 > Transition dipole moment: 0 -> 15 -5.296090e-03 1.442949e-01 -3.203499e-03 1.444276e-01 -1.346132e-02 3.667610e-01 -8.142483e-03 3.670983e-01 > Transition dipole moment: 0 -> 16 1.803801e-02 -6.888430e-03 1.697549e-02 2.570968e-02 4.584806e-02 -1.750864e-02 4.314739e-02 6.534749e-02 > Transition dipole moment: 0 -> 17 -2.584907e-02 5.687129e-03 2.222518e-02 3.456120e-02 -6.570181e-02 1.445524e-02 5.649079e-02 8.784583e-02 > Transition dipole moment: 0 -> 18 9.081985e-03 -1.847708e-03 5.796654e-03 1.093150e-02 2.308411e-02 -4.696407e-03 1.473363e-02 2.778510e-02 > Transition dipole moment: 0 -> 19 1.093449e-02 -2.269174e-03 1.965818e-02 2.260876e-02 2.779270e-02 -5.767667e-03 4.996612e-02 5.746575e-02 > Transition dipole moment: 0 -> 20 -1.217858e-01 2.595534e-01 -6.431507e-02 2.938302e-01 -3.095487e-01 6.597190e-01 -1.634726e-01 7.468419e-01 > Transition dipole moment: 0 -> 21 -4.936688e-02 5.838431e-02 2.686133e-01 2.792828e-01 -1.254781e-01 1.483981e-01 6.827470e-01 7.098663e-01 > Transition dipole moment: 0 -> 22 4.514490e-01 -1.158208e-01 -8.825028e-03 4.661529e-01 1.147469e+00 -2.943872e-01 -2.243099e-02 1.184843e+00 > Transition dipole moment: 0 -> 23 -5.754146e-03 -1.332911e-03 1.428227e-01 1.429447e-01 -1.462558e-02 -3.387924e-03 3.630191e-01 3.633294e-01 > Transition dipole moment: 0 -> 24 -2.099317e-02 5.013681e-03 3.490335e-02 4.103772e-02 -5.335934e-02 1.274351e-02 8.871549e-02 1.043075e-01 > Transition dipole moment: 0 -> 25 1.233114e-02 -8.533739e-02 -4.747309e-03 8.635429e-02 3.134264e-02 -2.169060e-01 -1.206646e-02 2.194908e-01 > Transition dipole moment: 0 -> 26 3.008945e-01 -1.226502e-01 -9.766178e-03 3.250783e-01 7.647976e-01 -3.117457e-01 -2.482315e-02 8.262669e-01 > Transition dipole moment: 0 -> 27 6.270404e-02 1.996255e-02 1.915627e-03 6.583289e-02 1.593778e-01 5.073975e-02 4.869039e-03 1.673306e-01 > Transition dipole moment: 0 -> 28 4.404367e-03 -3.137668e-03 -8.229951e-02 8.247698e-02 1.119479e-02 -7.975158e-03 -2.091845e-01 2.096356e-01 > Transition dipole moment: 0 -> 29 3.206046e-01 -1.124799e-02 4.868631e-03 3.208388e-01 8.148958e-01 -2.858953e-02 1.237483e-02 8.154910e-01 > Transition dipole moment: 0 -> 30 3.781628e-02 -4.067249e-03 -5.257167e-03 3.839598e-02 9.611942e-02 -1.033792e-02 -1.336239e-02 9.759288e-02 > Transition dipole moment: 0 -> 31 3.403345e-02 -2.547838e-03 6.796894e-03 3.479893e-02 8.650443e-02 -6.475960e-03 1.727599e-02 8.845006e-02 > Transition dipole moment: 0 -> 32 -6.516531e-03 2.564750e-04 8.285056e-02 8.310683e-02 -1.656337e-02 6.518947e-04 2.105852e-01 2.112365e-01 > Transition dipole moment: 0 -> 33 6.853180e-02 -7.133215e-02 -4.391819e-04 9.891954e-02 1.741905e-01 -1.813083e-01 -1.116289e-03 2.514284e-01 > Transition dipole moment: 0 -> 34 -6.377398e-04 5.125559e-03 -1.216751e-01 1.217847e-01 -1.620973e-03 1.302787e-02 -3.092674e-01 3.095459e-01 > Transition dipole moment: 0 -> 35 1.901380e-02 3.752109e-02 2.232485e-02 4.762096e-02 4.832826e-02 9.536913e-02 5.674411e-02 1.210404e-01 > Transition dipole moment: 0 -> 36 -6.990594e-02 -2.870909e-02 4.423130e-03 7.570084e-02 -1.776832e-01 -7.297123e-02 1.124248e-02 1.924124e-01 > Transition dipole moment: 0 -> 37 1.864862e-02 6.727435e-03 1.485583e-02 2.477348e-02 4.740008e-02 1.709944e-02 3.775977e-02 6.296792e-02 > Transition dipole moment: 0 -> 38 -7.241903e-03 3.183488e-03 4.247084e-03 8.978724e-03 -1.840709e-02 8.091621e-03 1.079501e-02 2.282164e-02 > Transition dipole moment: 0 -> 39 -3.129959e-02 1.845318e-02 -1.348345e-04 3.633459e-02 -7.955564e-02 4.690330e-02 -3.427152e-04 9.235333e-02 > Transition dipole moment: 0 -> 40 -6.741383e-01 -5.208998e-02 7.095841e-03 6.761850e-01 -1.713489e+00 -1.323996e-01 1.803583e-02 1.718691e+00 > Transition dipole moment: 0 -> 41 1.904574e-02 -1.688451e-03 -2.072080e-01 2.080883e-01 4.840945e-02 -4.291615e-03 -5.266704e-01 5.289079e-01 > Transition dipole moment: 0 -> 42 -2.365830e-01 3.049950e-01 -1.162497e-03 3.859985e-01 -6.013342e-01 7.752201e-01 -2.954773e-03 9.811104e-01 > Transition dipole moment: 0 -> 43 3.955702e-01 -2.121183e-02 -5.587970e-03 3.961779e-01 1.005439e+00 -5.391510e-02 -1.420321e-02 1.006984e+00 > Transition dipole moment: 0 -> 44 -3.935086e-03 2.780161e-02 1.456611e-01 1.483427e-01 -1.000199e-02 7.066465e-02 3.702336e-01 3.770497e-01 > Transition dipole moment: 0 -> 45 -8.710054e-03 1.476861e-01 -3.729491e-02 1.525712e-01 -2.213875e-02 3.753808e-01 -9.479424e-02 3.877974e-01 > Transition dipole moment: 0 -> 46 1.419660e-02 1.497047e-02 5.039968e-01 5.044189e-01 3.608416e-02 3.805114e-02 1.281032e+00 1.282105e+00 > Transition dipole moment: 0 -> 47 -4.307469e-01 -3.909181e-02 2.713852e-03 4.325256e-01 -1.094850e+00 -9.936149e-02 6.897926e-03 1.099371e+00 > Transition dipole moment: 0 -> 48 1.185276e-02 -1.076445e-03 -1.488089e-01 1.492841e-01 3.012671e-02 -2.736051e-03 -3.782346e-01 3.794423e-01 > Transition dipole moment: 0 -> 49 -1.228610e-01 2.086929e-01 -2.580469e-03 2.421863e-01 -3.122815e-01 5.304446e-01 -6.558898e-03 6.155764e-01 < Core kinetic: 3.380019e-05 9.197574e-04 < Core repulsion: 2.185192e+01 5.946256e+02 > Core kinetic: 5.177742e-02 1.408947e+00 > Core repulsion: 2.177739e+01 5.925978e+02 < (inc. core rep.): -1.202050e+01 -3.270972e+02 < Total: -1.202047e+01 -3.270963e+02 < Error: -1.510670e-07 -4.110776e-06 > (inc. core rep.): 3.722485e+00 1.012948e+02 > Total: 3.774262e+00 1.027037e+02 > Error: 4.166372e-02 1.133737e+00 < Atom coordinates: 0 C 1.047258e-04 3.773860e-02 -6.808250e-06 5.541852e-05 1.997041e-02 -3.602771e-06 < Atom coordinates: 1 C 2.822760e+00 -2.831134e-02 3.781059e-03 1.493740e+00 -1.498172e-02 2.000850e-03 < Atom coordinates: 2 H -6.617339e-01 1.967770e+00 1.871957e-03 -3.501745e-01 1.041299e+00 9.905968e-04 < Atom coordinates: 3 H -6.957804e-01 -9.834923e-01 -1.738395e+00 -3.681911e-01 -5.204417e-01 -9.199190e-01 < Atom coordinates: 4 H -6.994035e-01 -9.841242e-01 1.703698e+00 -3.701084e-01 -5.207761e-01 9.015579e-01 < Atom coordinates: 5 H 3.499833e+00 9.826411e-01 -1.702097e+00 1.852032e+00 5.199913e-01 -9.007108e-01 < Atom coordinates: 6 H 3.458498e+00 9.902029e-01 1.719676e+00 1.830158e+00 5.239928e-01 9.100135e-01 < Atom coordinates: 7 H 3.515153e+00 -1.965751e+00 9.798755e-07 1.860139e+00 -1.040231e+00 5.185278e-07 > Atom coordinates: 0 C -2.879815e-05 3.788272e-02 -3.255698e-06 -1.523932e-05 2.004667e-02 -1.722841e-06 > Atom coordinates: 1 C 2.823503e+00 -2.838088e-02 3.778859e-03 1.494134e+00 -1.501852e-02 1.999686e-03 > Atom coordinates: 2 H -6.701104e-01 1.978021e+00 1.843610e-03 -3.546071e-01 1.046723e+00 9.755965e-04 > Atom coordinates: 3 H -7.045596e-01 -9.892284e-01 -1.746845e+00 -3.728369e-01 -5.234771e-01 -9.243906e-01 > Atom coordinates: 4 H -7.083032e-01 -9.899835e-01 1.712076e+00 -3.748179e-01 -5.238767e-01 9.059914e-01 > Atom coordinates: 5 H 3.506160e+00 9.910968e-01 -1.716182e+00 1.855380e+00 5.244658e-01 -9.081642e-01 > Atom coordinates: 6 H 3.464486e+00 9.987124e-01 1.733861e+00 1.833327e+00 5.284959e-01 9.175200e-01 > Atom coordinates: 7 H 3.521620e+00 -1.982260e+00 -1.487995e-05 1.863561e+00 -1.048967e+00 -7.874132e-06 < Center of Mass: 1.409688e+00 4.008517e-03 9.965590e-04 7.459748e-01 2.121216e-03 5.273563e-04 > Center of Mass: 1.409688e+00 4.008506e-03 9.965588e-04 7.459748e-01 2.121210e-03 5.273562e-04 < Atom momenta: 0 C 5.321409e-03 -2.839339e-03 -3.466291e-04 4.433995e-01 -2.365842e-01 -2.888242e-02 < Atom momenta: 1 C -5.761929e-03 1.754406e-03 8.181627e-05 -4.801052e-01 1.461835e-01 6.817234e-03 < Atom momenta: 2 H -1.404787e-03 1.601702e-03 -7.541686e-05 -1.170520e-01 1.334597e-01 -6.284011e-03 < Atom momenta: 3 H -7.336642e-04 4.700417e-04 6.532582e-04 -6.113160e-02 3.916561e-02 5.443188e-02 < Atom momenta: 4 H -8.734533e-04 1.927284e-04 -3.386435e-04 -7.277935e-02 1.605884e-02 -2.821702e-02 < Atom momenta: 5 H 1.060833e-03 -7.074233e-05 -8.667941e-05 8.839254e-02 -5.894512e-03 -7.222448e-03 < Atom momenta: 6 H 1.274173e-03 -5.824522e-05 1.082755e-04 1.061688e-01 -4.853207e-03 9.021911e-03 < Atom momenta: 7 H 1.117418e-03 -1.050551e-03 4.018976e-06 9.310740e-02 -8.753577e-02 3.348759e-04 > Atom momenta: 0 C -1.363165e-03 4.496619e-03 -1.609588e-04 -1.135839e-01 3.746749e-01 -1.341168e-02 > Atom momenta: 1 C 3.199211e-02 -1.783582e-03 -3.040259e-05 2.665701e+00 -1.486146e-01 -2.533256e-03 > Atom momenta: 2 H -3.706993e-02 4.515165e-02 -1.949267e-04 -3.088804e+00 3.762202e+00 -1.624201e-02 > Atom momenta: 3 H -3.812303e-02 -2.392033e-02 -3.526599e-02 -3.176551e+00 -1.993130e+00 -2.938492e+00 > Atom momenta: 4 H -3.877382e-02 -2.471603e-02 3.526748e-02 -3.230777e+00 -2.059431e+00 2.938617e+00 > Atom momenta: 5 H 2.797370e-02 3.591820e-02 -6.003325e-02 2.330872e+00 2.992837e+00 -5.002192e+00 > Atom momenta: 6 H 2.674216e-02 3.616087e-02 6.048208e-02 2.228255e+00 3.013057e+00 5.039590e+00 > Atom momenta: 7 H 2.862198e-02 -7.130739e-02 -6.403855e-05 2.384889e+00 -5.941595e+00 -5.335928e-03 MPI processes: 2 MKL_NUM_THREADS:4 OMP_NUM_THREADS:2 command: mpirun -np 2 ../src/molds c2h6_pm3pddg_directCIS_singlet_force.in > temp.dat command: diff c2h6_pm3pddg_directCIS_singlet_force.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < Energy of MO: 0 occ -1.296600e+00 -3.528257e+01 < Energy of MO: 1 occ -8.489860e-01 -2.310227e+01 < Energy of MO: 2 occ -5.677530e-01 -1.544947e+01 < Energy of MO: 3 occ -5.624206e-01 -1.530436e+01 < Energy of MO: 4 occ -4.997217e-01 -1.359823e+01 < Energy of MO: 5 occ -4.381053e-01 -1.192155e+01 < Energy of MO: 6 occ -4.317509e-01 -1.174863e+01 < Energy of MO: 7 unocc 1.407288e-01 3.829457e+00 < Energy of MO: 8 unocc 1.509286e-01 4.107010e+00 < Energy of MO: 9 unocc 1.615462e-01 4.395930e+00 < Energy of MO: 10 unocc 1.659177e-01 4.514887e+00 < Energy of MO: 11 unocc 1.792993e-01 4.879021e+00 < Energy of MO: 12 unocc 1.903692e-01 5.180251e+00 < Energy of MO: 13 unocc 1.963613e-01 5.343305e+00 > Energy of MO: 0 occ -3.527103e+00 -9.597812e+01 > Energy of MO: 1 occ -3.076154e+00 -8.370707e+01 > Energy of MO: 2 occ -2.776409e+00 -7.555053e+01 > Energy of MO: 3 occ -2.774546e+00 -7.549984e+01 > Energy of MO: 4 occ -2.680313e+00 -7.293562e+01 > Energy of MO: 5 occ -2.615095e+00 -7.116092e+01 > Energy of MO: 6 occ -2.554424e+00 -6.950998e+01 > Energy of MO: 7 unocc -2.491072e+00 -6.778606e+01 > Energy of MO: 8 unocc -2.457266e+00 -6.686614e+01 > Energy of MO: 9 unocc -2.455335e+00 -6.681359e+01 > Energy of MO: 10 unocc -2.403986e+00 -6.541630e+01 > Energy of MO: 11 unocc -2.054494e+00 -5.590606e+01 > Energy of MO: 12 unocc -1.985911e+00 -5.403982e+01 > Energy of MO: 13 unocc -1.966925e+00 -5.352318e+01 < Electronic energy(SCF): -1.229907e+01 -3.346774e+02 > Electronic energy(SCF): 3.868416e+00 1.052658e+02 < Total Dipole moment(SCF): -1.966020e-02 -3.375670e-02 -1.470642e-02 4.174107e-02 -4.997125e-02 -8.580099e-02 -3.738000e-02 1.060952e-01 > Total Dipole moment(SCF): 6.742153e+00 -1.677261e-01 -1.797682e-02 6.744263e+00 1.713685e+01 -4.263173e-01 -4.569252e-02 1.714221e+01 < Electronic Dipole moment(SCF): 8.026715e-03 -2.242112e-02 -5.620179e-04 2.382122e-02 2.040188e-02 -5.698881e-02 -1.428507e-03 6.054751e-02 > Electronic Dipole moment(SCF): 6.769840e+00 -1.563905e-01 -3.832416e-03 6.771647e+00 1.720722e+01 -3.975051e-01 -9.741032e-03 1.721181e+01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.698901e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.685691e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.257965e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.741209e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.820160e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.838387e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.849500e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.338696e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -7.585795e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.545737e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Excitation energies: 1 2.785983e-01 7.581107e+00 -6.392040e-01 (6 -> 9) < Excitation energies: 2 2.791917e-01 7.597252e+00 9.099852e-01 (6 -> 7) < Excitation energies: 3 2.837531e-01 7.721375e+00 9.016325e-01 (5 -> 7) < Excitation energies: 4 2.901090e-01 7.894332e+00 8.681948e-01 (6 -> 8) < Excitation energies: 5 2.945450e-01 8.015041e+00 8.255906e-01 (5 -> 8) < Excitation energies: 6 3.063580e-01 8.336493e+00 5.971350e-01 (5 -> 13) < Excitation energies: 7 3.213008e-01 8.743109e+00 9.389993e-01 (4 -> 7) < Excitation energies: 8 3.312464e-01 9.013745e+00 7.350071e-01 (6 -> 10) < Excitation energies: 9 3.371295e-01 9.173834e+00 7.239406e-01 (6 -> 11) < Excitation energies: 10 3.403786e-01 9.262247e+00 8.912045e-01 (5 -> 11) < Excitation energies: 11 3.507145e-01 9.543505e+00 6.572894e-01 (5 -> 10) < Excitation energies: 12 3.544757e-01 9.645853e+00 -6.196280e-01 (5 -> 9) < Excitation energies: 13 3.573234e-01 9.723342e+00 7.046009e-01 (5 -> 12) < Excitation energies: 14 3.660205e-01 9.960004e+00 6.201068e-01 (6 -> 12) < Excitation energies: 15 3.672502e-01 9.993465e+00 6.640480e-01 (6 -> 13) < Excitation energies: 16 3.991692e-01 1.086203e+01 9.031849e-01 (4 -> 8) < Excitation energies: 17 4.017391e-01 1.093196e+01 9.524909e-01 (4 -> 9) < Excitation energies: 18 4.075165e-01 1.108918e+01 9.358027e-01 (4 -> 10) < Excitation energies: 19 4.145989e-01 1.128190e+01 9.606592e-01 (4 -> 12) < Excitation energies: 20 4.178513e-01 1.137040e+01 8.648788e-01 (4 -> 13) < Excitation energies: 21 4.189907e-01 1.140141e+01 8.251320e-01 (4 -> 11) < Excitation energies: 22 4.282025e-01 1.165208e+01 8.721775e-01 (3 -> 7) < Excitation energies: 23 4.341316e-01 1.181342e+01 8.509658e-01 (2 -> 7) < Excitation energies: 24 4.744134e-01 1.290955e+01 8.918959e-01 (3 -> 8) < Excitation energies: 25 4.770106e-01 1.298022e+01 8.698934e-01 (3 -> 9) < Excitation energies: 26 4.806770e-01 1.307999e+01 8.767263e-01 (2 -> 8) < Excitation energies: 27 4.827473e-01 1.313633e+01 8.723530e-01 (3 -> 10) < Excitation energies: 28 4.852658e-01 1.320486e+01 8.755564e-01 (2 -> 9) < Excitation energies: 29 4.895421e-01 1.332122e+01 8.844825e-01 (2 -> 10) < Excitation energies: 30 4.944626e-01 1.345512e+01 -8.751312e-01 (3 -> 11) < Excitation energies: 31 4.970338e-01 1.352509e+01 7.248230e-01 (3 -> 12) < Excitation energies: 32 4.978551e-01 1.354744e+01 8.231318e-01 (2 -> 11) < Excitation energies: 33 5.073180e-01 1.380494e+01 -7.408111e-01 (2 -> 12) < Excitation energies: 34 5.152458e-01 1.402066e+01 7.104975e-01 (3 -> 13) < Excitation energies: 35 5.155313e-01 1.402843e+01 -7.855257e-01 (2 -> 13) < Excitation energies: 36 7.254056e-01 1.973945e+01 9.894173e-01 (1 -> 7) < Excitation energies: 37 7.454625e-01 2.028523e+01 9.789470e-01 (1 -> 8) < Excitation energies: 38 7.498497e-01 2.040461e+01 9.842714e-01 (1 -> 9) < Excitation energies: 39 7.531103e-01 2.049334e+01 9.708645e-01 (1 -> 10) < Excitation energies: 40 7.742337e-01 2.106814e+01 9.736832e-01 (1 -> 11) < Excitation energies: 41 7.770400e-01 2.114450e+01 9.848229e-01 (1 -> 12) < Excitation energies: 42 7.811235e-01 2.125562e+01 9.831512e-01 (1 -> 13) < Excitation energies: 43 1.131953e+00 3.080225e+01 9.019050e-01 (0 -> 7) < Excitation energies: 44 1.188856e+00 3.235067e+01 9.883694e-01 (0 -> 8) < Excitation energies: 45 1.193239e+00 3.246995e+01 9.914916e-01 (0 -> 9) < Excitation energies: 46 1.196986e+00 3.257190e+01 9.813250e-01 (0 -> 10) < Excitation energies: 47 1.206733e+00 3.283714e+01 9.125373e-01 (0 -> 11) < Excitation energies: 48 1.218160e+00 3.314809e+01 9.936656e-01 (0 -> 12) < Excitation energies: 49 1.223485e+00 3.329300e+01 9.936152e-01 (0 -> 13) > Excitation energies: 1 -5.248991e-02 -1.428335e+00 1.336071e-03 (6 -> 7) > Excitation energies: 2 -3.473704e-02 -9.452505e-01 2.885118e-02 (6 -> 7) > Excitation energies: 3 -1.892448e-02 -5.149654e-01 2.741424e-02 (6 -> 8) > Excitation energies: 4 2.728481e-02 7.424635e-01 9.774370e-01 (6 -> 7) > Excitation energies: 5 5.885606e-02 1.601568e+00 9.299824e-01 (6 -> 8) > Excitation energies: 6 5.996373e-02 1.631709e+00 9.302553e-01 (6 -> 9) > Excitation energies: 7 9.494231e-02 2.583532e+00 1.972839e-02 (6 -> 7) > Excitation energies: 8 9.766076e-02 2.657506e+00 7.639055e-02 (6 -> 7) > Excitation energies: 9 1.591455e-01 4.330605e+00 8.533950e-02 (6 -> 11) > Excitation energies: 10 2.087677e-01 5.680905e+00 4.637329e-02 (6 -> 8) > Excitation energies: 11 2.103196e-01 5.723133e+00 4.830732e-02 (6 -> 9) > Excitation energies: 12 2.126192e-01 5.785709e+00 1.793362e-01 (6 -> 10) > Excitation energies: 13 2.671299e-01 7.269032e+00 9.301927e-01 (5 -> 11) > Excitation energies: 14 2.803476e-01 7.628708e+00 7.751031e-02 (5 -> 11) > Excitation energies: 15 2.833654e-01 7.710828e+00 1.582211e-01 (5 -> 11) > Excitation energies: 16 3.159170e-01 8.596607e+00 7.437450e-02 (5 -> 12) > Excitation energies: 17 3.177919e-01 8.647627e+00 9.796833e-02 (5 -> 12) > Excitation energies: 18 3.178518e-01 8.649258e+00 3.050795e-02 (5 -> 12) > Excitation energies: 19 3.197285e-01 8.700324e+00 1.093276e-01 (5 -> 12) > Excitation energies: 20 3.217470e-01 8.755252e+00 6.370417e-01 (5 -> 13) > Excitation energies: 21 3.223506e-01 8.771676e+00 8.624014e-01 (5 -> 12) > Excitation energies: 22 3.480887e-01 9.472053e+00 4.854054e-01 (6 -> 11) > Excitation energies: 23 3.686753e-01 1.003225e+01 8.100569e-01 (6 -> 12) > Excitation energies: 24 3.692456e-01 1.004777e+01 4.370416e-01 (6 -> 12) > Excitation energies: 25 3.869782e-01 1.053030e+01 8.894984e-01 (6 -> 13) > Excitation energies: 26 4.213430e-01 1.146542e+01 6.034186e-01 (6 -> 11) > Excitation energies: 27 5.119698e-01 1.393152e+01 2.776733e-01 (4 -> 11) > Excitation energies: 28 5.551706e-01 1.510708e+01 1.434633e-01 (4 -> 10) > Excitation energies: 29 5.779666e-01 1.572740e+01 9.248022e-01 (4 -> 11) > Excitation energies: 30 5.856265e-01 1.593584e+01 8.803702e-02 (4 -> 11) > Excitation energies: 31 5.865269e-01 1.596034e+01 8.420800e-02 (4 -> 11) > Excitation energies: 32 6.190257e-01 1.684468e+01 9.268086e-01 (4 -> 12) > Excitation energies: 33 6.357439e-01 1.729961e+01 9.297049e-01 (4 -> 13) > Excitation energies: 34 7.133370e-01 1.941104e+01 7.513181e-01 (3 -> 11) > Excitation energies: 35 7.186878e-01 1.955665e+01 7.501753e-01 (2 -> 11) > Excitation energies: 36 7.836080e-01 2.132323e+01 8.048205e-01 (3 -> 12) > Excitation energies: 37 7.871938e-01 2.142081e+01 8.037911e-01 (2 -> 12) > Excitation energies: 38 8.006449e-01 2.178683e+01 7.450684e-01 (3 -> 13) > Excitation energies: 39 8.062894e-01 2.194043e+01 7.437469e-01 (2 -> 13) > Excitation energies: 40 9.002176e-01 2.449636e+01 9.454886e-01 (1 -> 11) > Excitation energies: 41 9.343482e-01 2.542511e+01 9.474750e-01 (1 -> 12) > Excitation energies: 42 9.519354e-01 2.590369e+01 9.351550e-01 (1 -> 13) > Excitation energies: 43 1.009389e+00 2.746708e+01 9.745559e-01 (0 -> 7) > Excitation energies: 44 1.053317e+00 2.866243e+01 9.927655e-01 (0 -> 8) > Excitation energies: 45 1.055005e+00 2.870839e+01 9.949754e-01 (0 -> 9) > Excitation energies: 46 1.078577e+00 2.934981e+01 9.838036e-01 (0 -> 10) > Excitation energies: 47 1.425689e+00 3.879529e+01 9.858901e-01 (0 -> 11) > Excitation energies: 48 1.483453e+00 4.036713e+01 9.792052e-01 (0 -> 12) > Excitation energies: 49 1.501613e+00 4.086130e+01 9.780881e-01 (0 -> 13) < Total dipole moment: 0 -1.966020e-02 -3.375670e-02 -1.470642e-02 4.174107e-02 -4.997125e-02 -8.580099e-02 -3.738000e-02 1.060952e-01 < Total dipole moment: 1 -1.964944e-02 -2.163966e-02 3.906828e-03 2.948963e-02 -4.994390e-02 -5.500253e-02 9.930168e-03 7.495519e-02 < Total dipole moment: 2 -7.462658e-03 -3.608447e-02 -1.061815e-02 3.834743e-02 -1.896819e-02 -9.171760e-02 -2.698865e-02 9.746947e-02 < Total dipole moment: 3 -6.840871e-02 -3.949874e-02 -2.067121e-02 8.165293e-02 -1.738776e-01 -1.003958e-01 -5.254098e-02 2.075411e-01 < Total dipole moment: 4 4.241456e-02 -6.024512e-02 -3.958871e-02 8.364052e-02 1.078071e-01 -1.531279e-01 -1.006245e-01 2.125930e-01 < Total dipole moment: 5 -2.887765e-03 -5.850675e-02 -4.285083e-02 7.257805e-02 -7.339969e-03 -1.487094e-01 -1.089160e-01 1.844750e-01 < Total dipole moment: 6 4.711983e-03 -2.535290e-02 -1.312276e-02 2.893405e-02 1.197667e-02 -6.444065e-02 -3.335474e-02 7.354303e-02 < Total dipole moment: 7 -6.505763e-02 -5.246144e-02 -2.666945e-02 8.772660e-02 -1.653600e-01 -1.333437e-01 -6.778699e-02 2.229788e-01 < Total dipole moment: 8 2.797304e-02 -9.109355e-03 -4.576268e-03 2.977270e-02 7.110039e-02 -2.315368e-02 -1.163172e-02 7.567467e-02 < Total dipole moment: 9 -1.554293e-02 -3.282424e-02 6.253942e-03 3.685275e-02 -3.950619e-02 -8.343090e-02 1.589594e-02 9.367035e-02 < Total dipole moment: 10 -3.109083e-02 -3.289023e-02 -1.596505e-02 4.799261e-02 -7.902503e-02 -8.359865e-02 -4.057913e-02 1.219851e-01 < Total dipole moment: 11 -1.979162e-02 -1.389135e-02 2.835094e-03 2.434574e-02 -5.030528e-02 -3.530829e-02 7.206091e-03 6.188072e-02 < Total dipole moment: 12 -1.771785e-02 -2.063870e-02 7.409639e-03 2.819186e-02 -4.503429e-02 -5.245835e-02 1.883343e-02 7.165657e-02 < Total dipole moment: 13 2.140860e-02 -1.054080e-02 1.852157e-03 2.393464e-02 5.441523e-02 -2.679205e-02 4.707715e-03 6.083580e-02 < Total dipole moment: 14 2.364621e-02 -1.966293e-02 -8.899326e-03 3.201518e-02 6.010268e-02 -4.997819e-02 -2.261983e-02 8.137450e-02 < Total dipole moment: 15 2.885033e-02 -1.750448e-02 -4.352191e-03 3.402484e-02 7.333023e-02 -4.449196e-02 -1.106217e-02 8.648253e-02 < Total dipole moment: 16 1.350222e-03 -7.604442e-02 -5.743914e-02 9.530913e-02 3.431924e-03 -1.932857e-01 -1.459958e-01 2.422517e-01 < Total dipole moment: 17 -9.302536e-02 -5.489998e-02 1.631315e-02 1.092421e-01 -2.364469e-01 -1.395419e-01 4.146389e-02 2.776659e-01 < Total dipole moment: 18 6.383669e-03 -8.406630e-03 -3.005314e-02 3.185301e-02 1.622567e-02 -2.136753e-02 -7.638748e-02 8.096228e-02 < Total dipole moment: 19 3.453601e-02 -2.587153e-02 -8.554471e-03 4.399149e-02 8.778179e-02 -6.575888e-02 -2.174330e-02 1.118152e-01 < Total dipole moment: 20 -3.440002e-02 -3.004824e-02 -1.713832e-02 4.878504e-02 -8.743614e-02 -7.637503e-02 -4.356127e-02 1.239992e-01 < Total dipole moment: 21 -2.884438e-02 -4.030845e-02 -1.704255e-02 5.241391e-02 -7.331511e-02 -1.024539e-01 -4.331784e-02 1.332229e-01 < Total dipole moment: 22 -9.901253e-02 -5.771496e-02 -1.465834e-02 1.155395e-01 -2.516648e-01 -1.466968e-01 -3.725778e-02 2.936721e-01 < Total dipole moment: 23 -5.253764e-02 -2.942128e-02 -2.793829e-02 6.638045e-02 -1.335374e-01 -7.478145e-02 -7.101208e-02 1.687223e-01 < Total dipole moment: 24 -3.382147e-02 -8.247858e-02 -4.704861e-02 1.007977e-01 -8.596563e-02 -2.096397e-01 -1.195857e-01 2.562023e-01 < Total dipole moment: 25 -1.038363e-01 -5.080361e-02 2.070339e-02 1.174377e-01 -2.639256e-01 -1.291299e-01 5.262277e-02 2.984970e-01 < Total dipole moment: 26 -1.908045e-03 -5.888262e-02 -5.767639e-02 8.244616e-02 -4.849768e-03 -1.496647e-01 -1.465988e-01 2.095573e-01 < Total dipole moment: 27 -3.656435e-02 -1.681848e-02 -1.544499e-02 4.310870e-02 -9.293732e-02 -4.274831e-02 -3.925725e-02 1.095714e-01 < Total dipole moment: 28 -7.678532e-02 -3.162944e-02 9.273089e-03 8.356074e-02 -1.951688e-01 -8.039404e-02 2.356985e-02 2.123903e-01 < Total dipole moment: 29 -5.277660e-03 6.606571e-03 -2.612222e-02 2.745670e-02 -1.341448e-02 1.679223e-02 -6.639606e-02 6.978800e-02 < Total dipole moment: 30 -7.140569e-02 -5.255836e-02 -9.058301e-03 8.912467e-02 -1.814952e-01 -1.335901e-01 -2.302391e-02 2.265324e-01 < Total dipole moment: 31 -1.563851e-02 -2.690677e-02 -7.043684e-03 3.190848e-02 -3.974913e-02 -6.839021e-02 -1.790326e-02 8.110327e-02 < Total dipole moment: 32 -2.337427e-02 -2.744284e-02 -2.183069e-02 4.214315e-02 -5.941148e-02 -6.975275e-02 -5.548810e-02 1.071172e-01 < Total dipole moment: 33 -8.720850e-03 -1.579772e-02 -7.507950e-03 1.954458e-02 -2.216619e-02 -4.015381e-02 -1.908331e-02 4.967737e-02 < Total dipole moment: 34 -2.967683e-02 -2.219830e-02 -8.566884e-03 3.803775e-02 -7.543099e-02 -5.642245e-02 -2.177485e-02 9.668233e-02 < Total dipole moment: 35 -2.124371e-02 -1.306025e-02 -1.389533e-02 2.854725e-02 -5.399613e-02 -3.319584e-02 -3.531841e-02 7.255988e-02 < Total dipole moment: 36 -3.994313e-02 -5.033232e-02 -2.314765e-02 6.829795e-02 -1.015253e-01 -1.279320e-01 -5.883546e-02 1.735961e-01 < Total dipole moment: 37 3.100241e-02 -8.322177e-02 -6.259910e-02 1.086539e-01 7.880027e-02 -2.115287e-01 -1.591111e-01 2.761706e-01 < Total dipole moment: 38 -6.989257e-02 -5.171105e-02 2.319516e-02 8.998344e-02 -1.776492e-01 -1.314364e-01 5.895623e-02 2.287151e-01 < Total dipole moment: 39 4.003464e-02 -1.432479e-03 -2.606968e-02 4.779595e-02 1.017579e-01 -3.640999e-03 -6.626254e-02 1.214852e-01 < Total dipole moment: 40 3.942823e-03 -4.056181e-02 -1.360260e-02 4.296320e-02 1.002166e-02 -1.030978e-01 -3.457436e-02 1.092016e-01 < Total dipole moment: 41 6.912005e-02 -2.022023e-02 -3.060499e-03 7.208194e-02 1.756857e-01 -5.139472e-02 -7.779014e-03 1.832141e-01 < Total dipole moment: 42 -4.520003e-03 -2.317184e-02 -1.092435e-02 2.601357e-02 -1.148870e-02 -5.889695e-02 -2.776692e-02 6.611991e-02 < Total dipole moment: 43 -8.604652e-02 -7.431432e-02 -3.352721e-02 1.185356e-01 -2.187085e-01 -1.888882e-01 -8.521768e-02 3.012876e-01 < Total dipole moment: 44 -2.023383e-02 -1.101656e-01 -7.574035e-02 1.352127e-01 -5.142927e-02 -2.800132e-01 -1.925128e-01 3.436765e-01 < Total dipole moment: 45 -1.243707e-01 -7.828676e-02 1.162018e-02 1.474175e-01 -3.161189e-01 -1.989851e-01 2.953555e-02 3.746980e-01 < Total dipole moment: 46 -1.217313e-02 -2.705859e-02 -3.887167e-02 4.890152e-02 -3.094102e-02 -6.877608e-02 -9.880195e-02 1.242953e-01 < Total dipole moment: 47 -5.600944e-02 -6.905492e-02 -2.697082e-02 9.291429e-02 -1.423618e-01 -1.755201e-01 -6.855301e-02 2.361646e-01 < Total dipole moment: 48 1.819695e-02 -4.593533e-02 -1.533264e-02 5.173271e-02 4.625205e-02 -1.167560e-01 -3.897168e-02 1.314915e-01 < Total dipole moment: 49 -5.767088e-02 -4.937116e-02 -2.274228e-02 7.925057e-02 -1.465848e-01 -1.254890e-01 -5.780512e-02 2.014349e-01 > Total dipole moment: 0 6.742153e+00 -1.677261e-01 -1.797682e-02 6.744263e+00 1.713685e+01 -4.263173e-01 -4.569252e-02 1.714221e+01 > Total dipole moment: 1 6.742155e+00 -1.677261e-01 -1.797681e-02 6.744265e+00 1.713685e+01 -4.263173e-01 -4.569250e-02 1.714221e+01 > Total dipole moment: 2 6.743089e+00 -1.677374e-01 -1.797310e-02 6.745199e+00 1.713923e+01 -4.263460e-01 -4.568307e-02 1.714459e+01 > Total dipole moment: 3 6.743121e+00 -1.677515e-01 -1.798200e-02 6.745231e+00 1.713931e+01 -4.263820e-01 -4.570570e-02 1.714467e+01 > Total dipole moment: 4 7.813464e+00 -1.806365e-01 -1.369133e-02 7.815563e+00 1.985985e+01 -4.591323e-01 -3.479991e-02 1.986518e+01 > Total dipole moment: 5 7.878087e+00 -1.997394e-01 -2.467297e-02 7.880658e+00 2.002410e+01 -5.076870e-01 -6.271244e-02 2.003064e+01 > Total dipole moment: 6 7.872736e+00 -2.005054e-01 -2.069561e-02 7.875316e+00 2.001050e+01 -5.096339e-01 -5.260300e-02 2.001706e+01 > Total dipole moment: 7 6.742619e+00 -1.677529e-01 -1.797716e-02 6.744729e+00 1.713803e+01 -4.263854e-01 -4.569339e-02 1.714340e+01 > Total dipole moment: 8 6.748704e+00 -1.681284e-01 -1.797314e-02 6.750822e+00 1.715350e+01 -4.273397e-01 -4.568318e-02 1.715888e+01 > Total dipole moment: 9 6.738326e+00 -1.705852e-01 -1.818040e-02 6.740509e+00 1.712712e+01 -4.335843e-01 -4.620998e-02 1.713267e+01 > Total dipole moment: 10 6.744820e+00 -1.678209e-01 -1.799841e-02 6.746931e+00 1.714362e+01 -4.265584e-01 -4.574741e-02 1.714899e+01 > Total dipole moment: 11 6.745172e+00 -1.678252e-01 -1.798228e-02 6.747283e+00 1.714452e+01 -4.265693e-01 -4.570641e-02 1.714989e+01 > Total dipole moment: 12 6.709270e+00 -1.754275e-01 -1.950697e-02 6.711591e+00 1.705327e+01 -4.458924e-01 -4.958178e-02 1.705917e+01 > Total dipole moment: 13 6.629273e+00 -5.284650e-01 -3.910161e-02 6.650418e+00 1.684993e+01 -1.343224e+00 -9.938640e-02 1.690368e+01 > Total dipole moment: 14 6.741445e+00 -1.700769e-01 -1.812287e-02 6.743614e+00 1.713505e+01 -4.322924e-01 -4.606374e-02 1.714056e+01 > Total dipole moment: 15 6.740696e+00 -1.759250e-01 -1.855731e-02 6.743017e+00 1.713314e+01 -4.471570e-01 -4.716797e-02 1.713904e+01 > Total dipole moment: 16 6.744815e+00 -1.704291e-01 -1.796338e-02 6.746992e+00 1.714361e+01 -4.331875e-01 -4.565837e-02 1.714915e+01 > Total dipole moment: 17 6.745628e+00 -1.721399e-01 -1.795293e-02 6.747848e+00 1.714568e+01 -4.375361e-01 -4.563180e-02 1.715132e+01 > Total dipole moment: 18 6.743589e+00 -1.679385e-01 -1.797752e-02 6.745704e+00 1.714050e+01 -4.268572e-01 -4.569430e-02 1.714587e+01 > Total dipole moment: 19 6.746096e+00 -1.737718e-01 -1.794226e-02 6.748357e+00 1.714687e+01 -4.416839e-01 -4.560470e-02 1.715262e+01 > Total dipole moment: 20 6.584145e+00 5.371538e-02 -2.333991e-02 6.584405e+00 1.673523e+01 1.365309e-01 -5.932415e-02 1.673589e+01 > Total dipole moment: 21 6.860732e+00 -5.434735e-01 -1.686349e-02 6.882244e+00 1.743824e+01 -1.381372e+00 -4.286272e-02 1.749292e+01 > Total dipole moment: 22 6.601775e+00 -1.480011e-01 -2.375511e-02 6.603476e+00 1.678004e+01 -3.761814e-01 -6.037947e-02 1.678437e+01 > Total dipole moment: 23 6.575903e+00 -5.757745e-01 -1.848421e-02 6.601088e+00 1.671428e+01 -1.463473e+00 -4.698217e-02 1.677829e+01 > Total dipole moment: 24 6.689479e+00 -2.826291e-01 -1.836683e-02 6.695472e+00 1.700296e+01 -7.183717e-01 -4.668385e-02 1.701820e+01 > Total dipole moment: 25 6.437264e+00 7.554748e-01 -1.192883e-02 6.481455e+00 1.636190e+01 1.920226e+00 -3.032006e-02 1.647422e+01 > Total dipole moment: 26 6.309520e+00 -1.783126e-01 -3.291650e-02 6.312125e+00 1.603720e+01 -4.532255e-01 -8.366542e-02 1.604383e+01 > Total dipole moment: 27 6.646165e+00 -2.032169e-01 -2.044588e-02 6.649303e+00 1.689287e+01 -5.165260e-01 -5.196826e-02 1.690085e+01 > Total dipole moment: 28 6.689422e+00 -1.896699e-01 -1.896758e-02 6.692138e+00 1.700282e+01 -4.820929e-01 -4.821078e-02 1.700972e+01 > Total dipole moment: 29 5.714907e+00 -5.251479e-01 -4.087475e-02 5.739130e+00 1.452585e+01 -1.334793e+00 -1.038933e-01 1.458742e+01 > Total dipole moment: 30 6.732994e+00 -1.711420e-01 -1.819882e-02 6.735194e+00 1.711357e+01 -4.349997e-01 -4.625679e-02 1.711916e+01 > Total dipole moment: 31 6.733943e+00 -1.707586e-01 -1.817957e-02 6.736133e+00 1.711598e+01 -4.340252e-01 -4.620788e-02 1.712154e+01 > Total dipole moment: 32 6.046112e+00 -6.533774e-01 -1.682740e-02 6.081336e+00 1.536769e+01 -1.660720e+00 -4.277099e-02 1.545722e+01 > Total dipole moment: 33 5.911574e+00 7.344017e-01 -1.069603e-02 5.957027e+00 1.502573e+01 1.866663e+00 -2.718659e-02 1.514125e+01 > Total dipole moment: 34 5.365225e+00 -5.825148e-01 -4.292504e-02 5.396925e+00 1.363704e+01 -1.480605e+00 -1.091046e-01 1.371762e+01 > Total dipole moment: 35 5.372350e+00 -5.826965e-01 -4.250289e-02 5.404025e+00 1.365516e+01 -1.481067e+00 -1.080316e-01 1.373567e+01 > Total dipole moment: 36 5.768092e+00 -6.730906e-01 -1.530050e-02 5.807251e+00 1.466103e+01 -1.710826e+00 -3.888999e-02 1.476056e+01 > Total dipole moment: 37 5.775275e+00 -6.751293e-01 -1.422073e-02 5.814620e+00 1.467929e+01 -1.716008e+00 -3.614549e-02 1.477929e+01 > Total dipole moment: 38 5.635974e+00 8.091142e-01 -8.237463e-03 5.693763e+00 1.432522e+01 2.056564e+00 -2.093755e-02 1.447210e+01 > Total dipole moment: 39 5.644435e+00 8.094482e-01 -7.840195e-03 5.702185e+00 1.434673e+01 2.057413e+00 -1.992779e-02 1.449351e+01 > Total dipole moment: 40 6.082879e+00 -5.525536e-01 -4.073662e-02 6.108059e+00 1.546114e+01 -1.404452e+00 -1.035422e-01 1.552514e+01 > Total dipole moment: 41 6.409648e+00 -6.667797e-01 -1.527510e-02 6.444254e+00 1.629170e+01 -1.694785e+00 -3.882545e-02 1.637966e+01 > Total dipole moment: 42 6.288522e+00 7.290598e-01 -9.349490e-03 6.330649e+00 1.598383e+01 1.853086e+00 -2.376404e-02 1.609091e+01 > Total dipole moment: 43 7.393302e+00 -1.738381e-01 -1.088172e-02 7.395353e+00 1.879190e+01 -4.418524e-01 -2.765859e-02 1.879712e+01 > Total dipole moment: 44 7.459835e+00 -1.853057e-01 -2.163559e-02 7.462167e+00 1.896101e+01 -4.710003e-01 -5.499218e-02 1.896694e+01 > Total dipole moment: 45 7.459918e+00 -1.863631e-01 -1.630988e-02 7.462264e+00 1.896123e+01 -4.736879e-01 -4.145559e-02 1.896719e+01 > Total dipole moment: 46 5.345616e+00 -3.320170e-01 -6.119572e-02 5.356266e+00 1.358720e+01 -8.439031e-01 -1.555440e-01 1.361427e+01 > Total dipole moment: 47 5.714886e+00 -5.910243e-01 -4.304765e-02 5.745527e+00 1.452579e+01 -1.502234e+00 -1.094162e-01 1.460368e+01 > Total dipole moment: 48 6.118024e+00 -6.852613e-01 -1.512925e-02 6.156300e+00 1.555047e+01 -1.741761e+00 -3.845473e-02 1.564776e+01 > Total dipole moment: 49 5.988703e+00 7.985292e-01 -8.451604e-03 6.041712e+00 1.522177e+01 2.029659e+00 -2.148184e-02 1.535650e+01 < Electronic dipole moment: 0 8.026715e-03 -2.242112e-02 -5.620179e-04 2.382122e-02 2.040188e-02 -5.698881e-02 -1.428507e-03 6.054751e-02 < Electronic dipole moment: 1 8.037475e-03 -1.030407e-02 1.805123e-02 2.228501e-02 2.042923e-02 -2.619035e-02 4.588166e-02 5.664286e-02 < Electronic dipole moment: 2 2.022425e-02 -2.474889e-02 3.526249e-03 3.215529e-02 5.140494e-02 -6.290541e-02 8.962834e-03 8.173060e-02 < Electronic dipole moment: 3 -4.072180e-02 -2.816316e-02 -6.526805e-03 4.994024e-02 -1.035045e-01 -7.158363e-02 -1.658949e-02 1.269355e-01 < Electronic dipole moment: 4 7.010148e-02 -4.890954e-02 -2.544431e-02 8.918393e-02 1.781802e-01 -1.243157e-01 -6.467299e-02 2.266830e-01 < Electronic dipole moment: 5 2.479915e-02 -4.717117e-02 -2.870643e-02 6.053244e-02 6.303316e-02 -1.198972e-01 -7.296448e-02 1.538581e-01 < Electronic dipole moment: 6 3.239890e-02 -1.401732e-02 1.021641e-03 3.531596e-02 8.234980e-02 -3.562847e-02 2.596754e-03 8.976425e-02 < Electronic dipole moment: 7 -3.737072e-02 -4.112586e-02 -1.252505e-02 5.696300e-02 -9.498690e-02 -1.045315e-01 -3.183550e-02 1.447855e-01 < Electronic dipole moment: 8 5.565995e-02 2.226229e-03 9.568133e-03 5.652022e-02 1.414735e-01 5.658511e-03 2.431977e-02 1.436601e-01 < Electronic dipole moment: 9 1.214399e-02 -2.148865e-02 2.039834e-02 3.202079e-02 3.086694e-02 -5.461872e-02 5.184743e-02 8.138874e-02 < Electronic dipole moment: 10 -3.403922e-03 -2.155465e-02 -1.820652e-03 2.189759e-02 -8.651908e-03 -5.478646e-02 -4.627638e-03 5.565813e-02 < Electronic dipole moment: 11 7.895298e-03 -2.555762e-03 1.697949e-02 1.889897e-02 2.006785e-02 -6.496100e-03 4.315758e-02 4.803639e-02 < Electronic dipole moment: 12 9.969064e-03 -9.303115e-03 2.155404e-02 2.550503e-02 2.533884e-02 -2.364616e-02 5.478492e-02 6.482735e-02 < Electronic dipole moment: 13 4.909551e-02 7.947843e-04 1.599656e-02 5.164195e-02 1.247884e-01 2.020141e-03 4.065920e-02 1.312608e-01 < Electronic dipole moment: 14 5.133312e-02 -8.327344e-03 5.245075e-03 5.226801e-02 1.304758e-01 -2.116600e-02 1.333165e-02 1.328521e-01 < Electronic dipole moment: 15 5.653724e-02 -6.168895e-03 9.792210e-03 5.770964e-02 1.437034e-01 -1.567977e-02 2.488932e-02 1.466833e-01 < Electronic dipole moment: 16 2.903714e-02 -6.470883e-02 -4.329474e-02 8.309526e-02 7.380505e-02 -1.644735e-01 -1.100443e-01 2.112071e-01 < Electronic dipole moment: 17 -6.533845e-02 -4.356440e-02 3.045755e-02 8.422964e-02 -1.660738e-01 -1.107297e-01 7.741538e-02 2.140904e-01 < Electronic dipole moment: 18 3.407058e-02 2.928954e-03 -1.590874e-02 3.771566e-02 8.659880e-02 7.444660e-03 -4.043600e-02 9.586368e-02 < Electronic dipole moment: 19 6.222292e-02 -1.453595e-02 5.589931e-03 6.414229e-02 1.581549e-01 -3.694670e-02 1.420819e-02 1.630335e-01 < Electronic dipole moment: 20 -6.713104e-03 -1.871266e-02 -2.993917e-03 2.010455e-02 -1.706301e-02 -4.756284e-02 -7.609781e-03 5.110068e-02 < Electronic dipole moment: 21 -1.157467e-03 -2.897287e-02 -2.898147e-03 2.914045e-02 -2.941987e-03 -7.364170e-02 -7.366356e-03 7.406766e-02 < Electronic dipole moment: 22 -7.132562e-02 -4.637938e-02 -5.139348e-04 8.508028e-02 -1.812917e-01 -1.178846e-01 -1.306292e-03 2.162526e-01 < Electronic dipole moment: 23 -2.485073e-02 -1.808570e-02 -1.379389e-02 3.368861e-02 -6.316426e-02 -4.596926e-02 -3.506059e-02 8.562793e-02 < Electronic dipole moment: 24 -6.134560e-03 -7.114299e-02 -3.290421e-02 7.862344e-02 -1.559250e-02 -1.808275e-01 -8.363418e-02 1.998409e-01 < Electronic dipole moment: 25 -7.614940e-02 -3.946802e-02 3.484779e-02 9.257875e-02 -1.935525e-01 -1.003177e-01 8.857426e-02 2.353118e-01 < Electronic dipole moment: 26 2.577887e-02 -4.754703e-02 -4.353198e-02 6.942841e-02 6.552336e-02 -1.208525e-01 -1.106473e-01 1.764695e-01 < Electronic dipole moment: 27 -8.877433e-03 -5.482892e-03 -1.300586e-03 1.051487e-02 -2.256419e-02 -1.393612e-02 -3.305760e-03 2.672613e-02 < Electronic dipole moment: 28 -4.909840e-02 -2.029386e-02 2.341749e-02 5.805922e-02 -1.247957e-01 -5.158186e-02 5.952134e-02 1.475718e-01 < Electronic dipole moment: 29 2.240925e-02 1.794216e-02 -1.197781e-02 3.110568e-02 5.695865e-02 4.560442e-02 -3.044457e-02 7.906278e-02 < Electronic dipole moment: 30 -4.371877e-02 -4.122278e-02 5.086100e-03 6.030354e-02 -1.111221e-01 -1.047779e-01 1.292758e-02 1.532763e-01 < Electronic dipole moment: 31 1.204841e-02 -1.557119e-02 7.100717e-03 2.092955e-02 3.062400e-02 -3.957802e-02 1.804823e-02 5.319763e-02 < Electronic dipole moment: 32 4.312642e-03 -1.610726e-02 -7.686292e-03 1.836087e-02 1.096165e-02 -4.094057e-02 -1.953661e-02 4.666869e-02 < Electronic dipole moment: 33 1.896606e-02 -4.462138e-03 6.636451e-03 2.058312e-02 4.820693e-02 -1.134162e-02 1.686818e-02 5.231708e-02 < Electronic dipole moment: 34 -1.989918e-03 -1.086271e-02 5.577517e-03 1.237202e-02 -5.057868e-03 -2.761026e-02 1.417664e-02 3.144655e-02 < Electronic dipole moment: 35 6.443205e-03 -1.724662e-03 2.490705e-04 6.674683e-03 1.637700e-02 -4.383655e-03 6.330743e-04 1.696536e-02 < Electronic dipole moment: 36 -1.225622e-02 -3.899673e-02 -9.003246e-03 4.185712e-02 -3.115222e-02 -9.911983e-02 -2.288397e-02 1.063902e-01 < Electronic dipole moment: 37 5.868932e-02 -7.188619e-02 -4.845470e-02 1.046896e-01 1.491734e-01 -1.827165e-01 -1.231596e-01 2.660945e-01 < Electronic dipole moment: 38 -4.220565e-02 -4.037547e-02 3.733956e-02 6.932343e-02 -1.072761e-01 -1.026242e-01 9.490772e-02 1.762026e-01 < Electronic dipole moment: 39 6.772155e-02 9.903105e-03 -1.192528e-02 6.947296e-02 1.721310e-01 2.517119e-02 -3.031105e-02 1.765827e-01 < Electronic dipole moment: 40 3.162974e-02 -2.922622e-02 5.418035e-04 4.306862e-02 8.039479e-02 -7.428566e-02 1.377127e-03 1.094695e-01 < Electronic dipole moment: 41 9.680697e-02 -8.884649e-03 1.108390e-02 9.784364e-02 2.460588e-01 -2.258253e-02 2.817247e-02 2.486938e-01 < Electronic dipole moment: 42 2.316691e-02 -1.183625e-02 3.220055e-03 2.621395e-02 5.888442e-02 -3.008476e-02 8.184566e-03 6.662924e-02 < Electronic dipole moment: 43 -5.835961e-02 -6.297873e-02 -1.938281e-02 8.802191e-02 -1.483354e-01 -1.600760e-01 -4.926619e-02 2.237294e-01 < Electronic dipole moment: 44 7.453086e-03 -9.883005e-02 -6.159595e-02 1.166919e-01 1.894386e-02 -2.512010e-01 -1.565613e-01 2.966012e-01 < Electronic dipole moment: 45 -9.668381e-02 -6.695117e-02 2.576458e-02 1.203912e-01 -2.457458e-01 -1.701729e-01 6.548704e-02 3.060039e-01 < Electronic dipole moment: 46 1.551378e-02 -1.572300e-02 -2.472727e-02 3.315612e-02 3.943210e-02 -3.996390e-02 -6.285046e-02 8.427446e-02 < Electronic dipole moment: 47 -2.832253e-02 -5.771934e-02 -1.282642e-02 6.556070e-02 -7.198870e-02 -1.467080e-01 -3.260152e-02 1.666387e-01 < Electronic dipole moment: 48 4.588387e-02 -3.459974e-02 -1.188236e-03 5.747942e-02 1.166252e-01 -8.794379e-02 -3.020195e-03 1.460981e-01 < Electronic dipole moment: 49 -2.998396e-02 -3.803557e-02 -8.597879e-03 4.919011e-02 -7.621165e-02 -9.667680e-02 -2.185363e-02 1.250288e-01 > Electronic dipole moment: 0 6.769840e+00 -1.563905e-01 -3.832416e-03 6.771647e+00 1.720722e+01 -3.975051e-01 -9.741032e-03 1.721181e+01 > Electronic dipole moment: 1 6.769842e+00 -1.563905e-01 -3.832408e-03 6.771649e+00 1.720722e+01 -3.975051e-01 -9.741011e-03 1.721182e+01 > Electronic dipole moment: 2 6.770776e+00 -1.564018e-01 -3.828697e-03 6.772583e+00 1.720960e+01 -3.975338e-01 -9.731579e-03 1.721419e+01 > Electronic dipole moment: 3 6.770808e+00 -1.564159e-01 -3.837603e-03 6.772615e+00 1.720968e+01 -3.975698e-01 -9.754215e-03 1.721427e+01 > Electronic dipole moment: 4 7.841151e+00 -1.693009e-01 4.530662e-04 7.842978e+00 1.993022e+01 -4.303201e-01 1.151580e-03 1.993487e+01 > Electronic dipole moment: 5 7.905774e+00 -1.884038e-01 -1.052857e-02 7.908026e+00 2.009448e+01 -4.788748e-01 -2.676096e-02 2.010020e+01 > Electronic dipole moment: 6 7.900423e+00 -1.891698e-01 -6.551208e-03 7.902690e+00 2.008088e+01 -4.808217e-01 -1.665151e-02 2.008664e+01 > Electronic dipole moment: 7 6.770306e+00 -1.564173e-01 -3.832759e-03 6.772114e+00 1.720840e+01 -3.975732e-01 -9.741902e-03 1.721300e+01 > Electronic dipole moment: 8 6.776391e+00 -1.567928e-01 -3.828741e-03 6.778206e+00 1.722387e+01 -3.985276e-01 -9.731690e-03 1.722848e+01 > Electronic dipole moment: 9 6.766013e+00 -1.592496e-01 -4.036000e-03 6.767888e+00 1.719749e+01 -4.047721e-01 -1.025849e-02 1.720226e+01 > Electronic dipole moment: 10 6.772506e+00 -1.564854e-01 -3.854012e-03 6.774315e+00 1.721400e+01 -3.977462e-01 -9.795924e-03 1.721860e+01 > Electronic dipole moment: 11 6.772859e+00 -1.564896e-01 -3.837881e-03 6.774667e+00 1.721489e+01 -3.977571e-01 -9.754923e-03 1.721949e+01 > Electronic dipole moment: 12 6.736956e+00 -1.640919e-01 -5.362570e-03 6.738957e+00 1.712364e+01 -4.170802e-01 -1.363030e-02 1.712872e+01 > Electronic dipole moment: 13 6.656960e+00 -5.171294e-01 -2.495721e-02 6.677062e+00 1.692031e+01 -1.314412e+00 -6.343492e-02 1.697140e+01 > Electronic dipole moment: 14 6.769132e+00 -1.587413e-01 -3.978465e-03 6.770994e+00 1.720542e+01 -4.034803e-01 -1.011225e-02 1.721015e+01 > Electronic dipole moment: 15 6.768383e+00 -1.645895e-01 -4.412904e-03 6.770386e+00 1.720352e+01 -4.183448e-01 -1.121649e-02 1.720861e+01 > Electronic dipole moment: 16 6.772502e+00 -1.590935e-01 -3.818980e-03 6.774372e+00 1.721399e+01 -4.043754e-01 -9.706880e-03 1.721874e+01 > Electronic dipole moment: 17 6.773315e+00 -1.608043e-01 -3.808526e-03 6.775225e+00 1.721605e+01 -4.087240e-01 -9.680310e-03 1.722091e+01 > Electronic dipole moment: 18 6.771276e+00 -1.566029e-01 -3.833118e-03 6.773088e+00 1.721087e+01 -3.980450e-01 -9.742816e-03 1.721547e+01 > Electronic dipole moment: 19 6.773783e+00 -1.624362e-01 -3.797864e-03 6.775731e+00 1.721724e+01 -4.128718e-01 -9.653209e-03 1.722219e+01 > Electronic dipole moment: 20 6.611832e+00 6.505096e-02 -9.195510e-03 6.612158e+00 1.680560e+01 1.653431e-01 -2.337266e-02 1.680643e+01 > Electronic dipole moment: 21 6.888419e+00 -5.321379e-01 -2.719088e-03 6.908943e+00 1.750862e+01 -1.352560e+00 -6.911233e-03 1.756078e+01 > Electronic dipole moment: 22 6.629461e+00 -1.366655e-01 -9.610707e-03 6.630877e+00 1.685041e+01 -3.473692e-01 -2.442798e-02 1.685401e+01 > Electronic dipole moment: 23 6.603590e+00 -5.644389e-01 -4.339805e-03 6.627670e+00 1.678465e+01 -1.434661e+00 -1.103069e-02 1.684586e+01 > Electronic dipole moment: 24 6.717166e+00 -2.712935e-01 -4.222433e-03 6.722643e+00 1.707334e+01 -6.895595e-01 -1.073236e-02 1.708726e+01 > Electronic dipole moment: 25 6.464951e+00 7.668103e-01 2.215573e-03 6.510269e+00 1.643227e+01 1.949038e+00 5.631427e-03 1.654746e+01 > Electronic dipole moment: 26 6.337207e+00 -1.669770e-01 -1.877210e-02 6.339434e+00 1.610758e+01 -4.244133e-01 -4.771394e-02 1.611324e+01 > Electronic dipole moment: 27 6.673852e+00 -1.918813e-01 -6.301481e-03 6.676613e+00 1.696324e+01 -4.877138e-01 -1.601677e-02 1.697026e+01 > Electronic dipole moment: 28 6.717109e+00 -1.783343e-01 -4.823174e-03 6.719478e+00 1.707319e+01 -4.532808e-01 -1.225929e-02 1.707921e+01 > Electronic dipole moment: 29 5.742594e+00 -5.138123e-01 -2.673035e-02 5.765596e+00 1.459622e+01 -1.305981e+00 -6.794177e-02 1.465469e+01 > Electronic dipole moment: 30 6.760681e+00 -1.598064e-01 -4.054417e-03 6.762571e+00 1.718394e+01 -4.061875e-01 -1.030530e-02 1.718874e+01 > Electronic dipole moment: 31 6.761630e+00 -1.594230e-01 -4.035173e-03 6.763511e+00 1.718635e+01 -4.052130e-01 -1.025639e-02 1.719113e+01 > Electronic dipole moment: 32 6.073798e+00 -6.420418e-01 -2.682997e-03 6.107639e+00 1.543806e+01 -1.631908e+00 -6.819498e-03 1.552407e+01 > Electronic dipole moment: 33 5.939261e+00 7.457372e-01 3.448374e-03 5.985896e+00 1.509610e+01 1.895475e+00 8.764895e-03 1.521463e+01 > Electronic dipole moment: 34 5.392912e+00 -5.711792e-01 -2.878064e-02 5.423151e+00 1.370742e+01 -1.451793e+00 -7.315310e-02 1.378428e+01 > Electronic dipole moment: 35 5.400037e+00 -5.713609e-01 -2.835849e-02 5.430254e+00 1.372553e+01 -1.452255e+00 -7.208012e-02 1.380233e+01 > Electronic dipole moment: 36 5.795779e+00 -6.617550e-01 -1.156095e-03 5.833436e+00 1.473140e+01 -1.682014e+00 -2.938500e-03 1.482712e+01 > Electronic dipole moment: 37 5.802962e+00 -6.637938e-01 -7.632685e-05 5.840804e+00 1.474966e+01 -1.687196e+00 -1.940035e-04 1.484585e+01 > Electronic dipole moment: 38 5.663661e+00 8.204498e-01 5.906938e-03 5.722781e+00 1.439559e+01 2.085376e+00 1.501394e-02 1.454586e+01 > Electronic dipole moment: 39 5.672122e+00 8.207838e-01 6.304206e-03 5.731204e+00 1.441710e+01 2.086225e+00 1.602370e-02 1.456727e+01 > Electronic dipole moment: 40 6.110566e+00 -5.412181e-01 -2.659222e-02 6.134545e+00 1.553151e+01 -1.375639e+00 -6.759069e-02 1.559246e+01 > Electronic dipole moment: 41 6.437335e+00 -6.554441e-01 -1.130703e-03 6.470617e+00 1.636208e+01 -1.665973e+00 -2.873960e-03 1.644667e+01 > Electronic dipole moment: 42 6.316208e+00 7.403954e-01 4.794911e-03 6.359457e+00 1.605420e+01 1.881898e+00 1.218745e-02 1.616413e+01 > Electronic dipole moment: 43 7.420989e+00 -1.625025e-01 3.262678e-03 7.422768e+00 1.886228e+01 -4.130402e-01 8.292901e-03 1.886680e+01 > Electronic dipole moment: 44 7.487521e+00 -1.739701e-01 -7.491184e-03 7.489546e+00 1.903139e+01 -4.421881e-01 -1.904070e-02 1.903653e+01 > Electronic dipole moment: 45 7.487605e+00 -1.750276e-01 -2.165482e-03 7.489651e+00 1.903160e+01 -4.448758e-01 -5.504106e-03 1.903680e+01 > Electronic dipole moment: 46 5.373303e+00 -3.206814e-01 -4.705132e-02 5.383069e+00 1.365758e+01 -8.150909e-01 -1.195925e-01 1.368240e+01 > Electronic dipole moment: 47 5.742572e+00 -5.796887e-01 -2.890325e-02 5.771829e+00 1.459617e+01 -1.473422e+00 -7.346474e-02 1.467053e+01 > Electronic dipole moment: 48 6.145711e+00 -6.739258e-01 -9.848498e-04 6.182551e+00 1.562084e+01 -1.712949e+00 -2.503239e-03 1.571448e+01 > Electronic dipole moment: 49 6.016390e+00 8.098648e-01 5.692797e-03 6.070656e+00 1.529214e+01 2.058471e+00 1.446965e-02 1.543007e+01 < Transition dipole moment: 0 -> 1 -1.336807e-01 -2.101380e-01 -7.249835e-02 2.593926e-01 -3.397824e-01 -5.341176e-01 -1.842725e-01 6.593103e-01 < Transition dipole moment: 0 -> 2 -3.073844e-02 -4.927661e-02 -1.306558e+00 1.307848e+00 -7.812934e-02 -1.252487e-01 -3.320939e+00 3.324218e+00 < Transition dipole moment: 0 -> 3 1.624995e-01 1.296140e+00 -6.162611e-02 1.307739e+00 4.130325e-01 3.294459e+00 -1.566380e-01 3.323942e+00 < Transition dipole moment: 0 -> 4 -4.555622e-03 -4.980079e-02 -8.575463e-02 9.927099e-02 -1.157924e-02 -1.265810e-01 -2.179666e-01 2.523217e-01 < Transition dipole moment: 0 -> 5 -1.590894e-02 1.018796e-02 1.050956e-02 2.161804e-02 -4.043650e-02 2.589523e-02 2.671264e-02 5.494760e-02 < Transition dipole moment: 0 -> 6 1.812213e-02 5.293359e-03 7.166076e-03 2.019366e-02 4.606187e-02 1.345438e-02 1.821435e-02 5.132718e-02 < Transition dipole moment: 0 -> 7 1.637777e+00 -2.183227e-01 -4.614911e-02 1.652909e+00 4.162814e+00 -5.549211e-01 -1.172994e-01 4.201276e+00 < Transition dipole moment: 0 -> 8 1.833277e-02 -2.548245e-02 5.832708e-01 5.841149e-01 4.659726e-02 -6.476994e-02 1.482527e+00 1.484672e+00 < Transition dipole moment: 0 -> 9 2.930629e-02 1.108569e-01 6.340061e-01 6.442917e-01 7.448917e-02 2.817702e-01 1.611483e+00 1.637627e+00 < Transition dipole moment: 0 -> 10 -9.862987e-02 -7.836764e-01 5.967776e-02 7.921098e-01 -2.506922e-01 -1.991907e+00 1.516858e-01 2.013343e+00 < Transition dipole moment: 0 -> 11 2.080482e-02 3.472196e-01 -4.733268e-02 3.510480e-01 5.288060e-02 8.825444e-01 -1.203077e-01 8.922751e-01 < Transition dipole moment: 0 -> 12 9.134143e-03 4.693809e-02 3.982245e-01 4.010852e-01 2.321668e-02 1.193047e-01 1.012186e+00 1.019457e+00 < Transition dipole moment: 0 -> 13 7.463137e-04 7.852045e-03 -6.060628e-02 6.111737e-02 1.896941e-03 1.995791e-02 -1.540458e-01 1.553449e-01 < Transition dipole moment: 0 -> 14 -5.877794e-03 2.032137e-02 -8.192765e-03 2.268541e-02 -1.493987e-02 5.165178e-02 -2.082394e-02 5.766058e-02 < Transition dipole moment: 0 -> 15 -2.891794e-03 -1.996016e-04 9.729634e-03 1.015225e-02 -7.350210e-03 -5.073369e-04 2.473027e-02 2.580444e-02 < Transition dipole moment: 0 -> 16 7.803082e-03 -5.590237e-02 -9.827365e-02 1.133299e-01 1.983346e-02 -1.420897e-01 -2.497867e-01 2.880560e-01 < Transition dipole moment: 0 -> 17 1.566917e-02 -2.713575e-02 -6.098194e-01 6.106239e-01 3.982708e-02 -6.897222e-02 -1.550007e+00 1.552052e+00 < Transition dipole moment: 0 -> 18 3.689679e-02 -6.816040e-01 5.054005e-02 6.844704e-01 9.378230e-02 -1.732465e+00 1.284600e-01 1.739751e+00 < Transition dipole moment: 0 -> 19 -9.235972e-03 -4.024535e-02 -3.702047e-02 5.545725e-02 -2.347550e-02 -1.022935e-01 -9.409668e-02 1.409583e-01 < Transition dipole moment: 0 -> 20 -1.356847e-01 -1.753505e-02 -2.227847e-02 1.386151e-01 -3.448761e-01 -4.456967e-02 -5.662623e-02 3.523245e-01 < Transition dipole moment: 0 -> 21 3.680421e-01 9.571038e-02 1.496645e-02 3.805778e-01 9.354700e-01 2.432716e-01 3.804093e-02 9.673325e-01 < Transition dipole moment: 0 -> 22 -1.033063e-02 -6.828752e-03 -8.258479e-03 1.488476e-02 -2.625784e-02 -1.735696e-02 -2.099096e-02 3.783330e-02 < Transition dipole moment: 0 -> 23 -1.293021e-02 3.128558e-03 -2.502873e-03 1.353671e-02 -3.286532e-02 7.952003e-03 -6.361671e-03 3.440689e-02 < Transition dipole moment: 0 -> 24 -4.812391e-03 3.789403e-02 7.291661e-01 7.301659e-01 -1.223188e-02 9.631705e-02 1.853356e+00 1.855897e+00 < Transition dipole moment: 0 -> 25 -1.437811e-03 2.744060e-02 -7.451862e-02 7.942341e-02 -3.654551e-03 6.974706e-02 -1.894075e-01 2.018742e-01 < Transition dipole moment: 0 -> 26 -1.576857e-04 6.799598e-01 -9.085901e-03 6.800205e-01 -4.007973e-04 1.728286e+00 -2.309406e-02 1.728440e+00 < Transition dipole moment: 0 -> 27 -9.397685e-04 5.805648e-02 2.431266e-03 5.811497e-02 -2.388654e-03 1.475649e-01 6.179664e-03 1.477135e-01 < Transition dipole moment: 0 -> 28 -1.206316e-03 -2.447200e-02 3.033109e-02 3.899114e-02 -3.066151e-03 -6.220164e-02 7.709395e-02 9.910562e-02 < Transition dipole moment: 0 -> 29 3.590270e-03 -4.527610e-02 7.207376e-03 4.598654e-02 9.125558e-03 -1.150804e-01 1.831933e-02 1.168861e-01 < Transition dipole moment: 0 -> 30 1.444748e-03 -1.860036e-02 -3.000648e-02 3.533341e-02 3.672185e-03 -4.727742e-02 -7.626889e-02 8.980859e-02 < Transition dipole moment: 0 -> 31 5.081358e-02 -3.931744e-02 1.228996e-02 6.541348e-02 1.291553e-01 -9.993499e-02 3.123796e-02 1.662645e-01 < Transition dipole moment: 0 -> 32 2.581251e-02 -2.140422e-02 1.883855e-02 3.846189e-02 6.560886e-02 -5.440411e-02 4.788284e-02 9.776040e-02 < Transition dipole moment: 0 -> 33 -1.643420e-03 -3.442317e-02 8.594005e-02 9.259237e-02 -4.177157e-03 -8.749498e-02 2.184379e-01 2.353464e-01 < Transition dipole moment: 0 -> 34 4.454077e-03 1.482405e-01 -3.867810e-01 4.142398e-01 1.132114e-02 3.767899e-01 -9.830994e-01 1.052893e+00 < Transition dipole moment: 0 -> 35 -9.453780e-03 -4.005347e-01 -1.371335e-01 4.234654e-01 -2.402912e-02 -1.018058e+00 -3.485585e-01 1.076342e+00 < Transition dipole moment: 0 -> 36 -3.923688e-02 -8.619381e-04 -1.267328e-03 3.926680e-02 -9.973021e-02 -2.190828e-03 -3.221227e-03 9.980627e-02 < Transition dipole moment: 0 -> 37 1.133572e+00 -1.797117e-02 -3.855476e-04 1.133715e+00 2.881254e+00 -4.567818e-02 -9.799644e-04 2.881617e+00 < Transition dipole moment: 0 -> 38 -9.002298e-02 3.505065e-03 1.003845e-02 9.064873e-02 -2.288156e-01 8.908989e-03 2.551521e-02 2.304061e-01 < Transition dipole moment: 0 -> 39 -6.761576e-02 4.330706e-03 1.931907e-03 6.778184e-02 -1.718622e-01 1.100756e-02 4.910418e-03 1.722843e-01 < Transition dipole moment: 0 -> 40 -5.098928e-03 4.562064e-03 1.935097e-03 7.110280e-03 -1.296018e-02 1.159561e-02 4.918527e-03 1.807253e-02 < Transition dipole moment: 0 -> 41 1.999519e-02 -1.515048e-03 -7.302518e-02 7.572833e-02 5.082270e-02 -3.850868e-03 -1.856115e-01 1.924823e-01 < Transition dipole moment: 0 -> 42 6.255358e-02 -8.614780e-02 2.707984e-03 1.064975e-01 1.589954e-01 -2.189659e-01 6.883010e-03 2.706898e-01 < Transition dipole moment: 0 -> 43 1.151317e+00 -1.244338e-02 3.549661e-03 1.151390e+00 2.926357e+00 -3.162792e-02 9.022340e-03 2.926542e+00 < Transition dipole moment: 0 -> 44 1.803465e-02 3.295136e-04 -1.135525e-02 2.131429e-02 4.583951e-02 8.375401e-04 -2.886218e-02 5.417552e-02 < Transition dipole moment: 0 -> 45 -7.105230e-02 -3.195237e-02 -3.060497e-01 3.158097e-01 -1.805970e-01 -8.121484e-02 -7.779009e-01 8.027085e-01 < Transition dipole moment: 0 -> 46 -2.887356e-01 -2.793634e-01 3.254629e-02 4.030774e-01 -7.338928e-01 -7.100710e-01 8.272444e-02 1.024521e+00 < Transition dipole moment: 0 -> 47 -8.009493e-01 9.626238e-02 1.159468e-02 8.067965e-01 -2.035810e+00 2.446746e-01 2.947073e-02 2.050673e+00 < Transition dipole moment: 0 -> 48 -5.751664e-04 -6.386832e-03 -1.088079e-02 1.262988e-02 -1.461927e-03 -1.623371e-02 -2.765620e-02 3.210197e-02 < Transition dipole moment: 0 -> 49 -2.760976e-03 5.706382e-03 -4.732383e-03 7.910830e-03 -7.017702e-03 1.450418e-02 -1.202852e-02 2.010733e-02 > Transition dipole moment: 0 -> 1 -1.516345e-03 2.561578e-05 -1.561974e-06 1.516562e-03 -3.854166e-03 6.510883e-05 -3.970143e-06 3.854718e-03 > Transition dipole moment: 0 -> 2 -3.270371e-02 5.078179e-04 -2.593650e-04 3.270868e-02 -8.312456e-02 1.290745e-03 -6.592401e-04 8.313719e-02 > Transition dipole moment: 0 -> 3 -1.011474e-02 -8.807311e-05 -3.970282e-03 1.086641e-02 -2.570912e-02 -2.238595e-04 -1.009145e-02 2.761967e-02 > Transition dipole moment: 0 -> 4 -1.109670e+00 1.934621e-02 -4.672627e-03 1.109849e+00 -2.820501e+00 4.917317e-02 -1.187663e-02 2.820955e+00 > Transition dipole moment: 0 -> 5 4.464995e-02 -8.420952e-02 -1.326693e-01 1.633585e-01 1.134889e-01 -2.140393e-01 -3.372117e-01 4.152160e-01 > Transition dipole moment: 0 -> 6 4.000552e-02 -1.373194e-01 7.474421e-02 1.613808e-01 1.016839e-01 -3.490313e-01 1.899809e-01 4.101892e-01 > Transition dipole moment: 0 -> 7 -2.598551e-02 5.477377e-04 -1.328475e-03 2.602521e-02 -6.604860e-02 1.392211e-03 -3.376646e-03 6.614950e-02 > Transition dipole moment: 0 -> 8 -1.017416e-01 9.339245e-04 8.180047e-04 1.017492e-01 -2.586014e-01 2.373800e-03 2.079161e-03 2.586206e-01 > Transition dipole moment: 0 -> 9 3.773859e-02 1.142814e-04 -9.694941e-04 3.775122e-02 9.592196e-02 2.904744e-04 -2.464209e-03 9.595405e-02 > Transition dipole moment: 0 -> 10 1.144274e-03 -2.063585e-03 -1.003861e-02 1.031220e-02 2.908456e-03 -5.245111e-03 -2.551561e-02 2.621100e-02 > Transition dipole moment: 0 -> 11 4.706901e-03 -7.234251e-03 3.002663e-03 9.138123e-03 1.196375e-02 -1.838764e-02 7.632009e-03 2.322680e-02 > Transition dipole moment: 0 -> 12 -1.870551e-03 -2.467548e-03 -4.430993e-02 4.441799e-02 -4.754467e-03 -6.271883e-03 -1.126246e-01 1.128993e-01 > Transition dipole moment: 0 -> 13 1.312237e-01 6.620423e-01 -2.687734e-02 6.754570e-01 3.335376e-01 1.682744e+00 -6.831541e-02 1.716841e+00 > Transition dipole moment: 0 -> 14 3.248771e-03 6.050028e-02 -6.375925e-03 6.092200e-02 8.257554e-03 1.537764e-01 -1.620599e-02 1.548483e-01 > Transition dipole moment: 0 -> 15 -5.740994e-03 1.309969e-01 -2.788555e-03 1.311523e-01 -1.459216e-02 3.329611e-01 -7.087802e-03 3.333560e-01 > Transition dipole moment: 0 -> 16 2.062341e-02 -9.012901e-03 2.191899e-02 3.141655e-02 5.241948e-02 -2.290851e-02 5.571253e-02 7.985291e-02 > Transition dipole moment: 0 -> 17 -2.972016e-02 9.071011e-03 3.030494e-02 4.340461e-02 -7.554112e-02 2.305621e-02 7.702750e-02 1.103235e-01 > Transition dipole moment: 0 -> 18 1.078763e-02 -4.315064e-03 7.517515e-03 1.383856e-02 2.741943e-02 -1.096780e-02 1.910762e-02 3.517413e-02 > Transition dipole moment: 0 -> 19 1.268207e-02 -7.836218e-03 2.906497e-02 3.266518e-02 3.223461e-02 -1.991768e-02 7.387581e-02 8.302662e-02 > Transition dipole moment: 0 -> 20 -1.284218e-01 2.520648e-01 -1.015160e-01 3.005567e-01 -3.264157e-01 6.406850e-01 -2.580279e-01 7.639390e-01 > Transition dipole moment: 0 -> 21 -7.599189e-02 1.032099e-01 2.507037e-01 2.815660e-01 -1.931522e-01 2.623334e-01 6.372254e-01 7.156695e-01 > Transition dipole moment: 0 -> 22 4.354772e-01 -1.056221e-01 -8.340018e-03 4.481808e-01 1.106873e+00 -2.684646e-01 -2.119822e-02 1.139162e+00 > Transition dipole moment: 0 -> 23 2.687212e-03 -3.134574e-03 1.221773e-01 1.222470e-01 6.830212e-03 -7.967293e-03 3.105438e-01 3.107211e-01 > Transition dipole moment: 0 -> 24 -2.135619e-02 3.870630e-03 8.646386e-02 8.914632e-02 -5.428202e-02 9.838161e-03 2.197692e-01 2.265874e-01 > Transition dipole moment: 0 -> 25 1.284666e-02 -8.868536e-02 -4.876134e-03 8.974356e-02 3.265296e-02 -2.254157e-01 -1.239390e-02 2.281054e-01 > Transition dipole moment: 0 -> 26 2.938026e-01 -1.219901e-01 -9.763409e-03 3.182717e-01 7.467720e-01 -3.100681e-01 -2.481611e-02 8.089663e-01 > Transition dipole moment: 0 -> 27 6.682863e-02 1.927172e-02 1.929838e-03 6.957865e-02 1.698615e-01 4.898384e-02 4.905161e-03 1.768513e-01 > Transition dipole moment: 0 -> 28 4.128762e-03 -3.222535e-03 -8.170408e-02 8.187178e-02 1.049427e-02 -8.190868e-03 -2.076711e-01 2.080973e-01 > Transition dipole moment: 0 -> 29 3.143473e-01 -1.235132e-02 4.796542e-03 3.146265e-01 7.989914e-01 -3.139394e-02 1.219160e-02 7.997008e-01 > Transition dipole moment: 0 -> 30 3.379568e-02 -3.965715e-03 -5.036469e-03 3.439827e-02 8.590008e-02 -1.007984e-02 -1.280143e-02 8.743171e-02 > Transition dipole moment: 0 -> 31 3.187409e-02 -2.595769e-03 6.260461e-03 3.258664e-02 8.101588e-02 -6.597789e-03 1.591251e-02 8.282700e-02 > Transition dipole moment: 0 -> 32 -6.048621e-03 9.988840e-05 8.112342e-02 8.134867e-02 -1.537406e-02 2.538910e-04 2.061952e-01 2.067677e-01 > Transition dipole moment: 0 -> 33 6.717345e-02 -6.980622e-02 -6.122737e-04 9.687908e-02 1.707379e-01 -1.774298e-01 -1.556245e-03 2.462421e-01 > Transition dipole moment: 0 -> 34 -4.966549e-04 5.216010e-03 -1.224527e-01 1.225648e-01 -1.262371e-03 1.325778e-02 -3.112438e-01 3.115286e-01 > Transition dipole moment: 0 -> 35 1.898408e-02 3.779801e-02 2.258029e-02 4.794741e-02 4.825272e-02 9.607297e-02 5.739338e-02 1.218702e-01 > Transition dipole moment: 0 -> 36 -6.950448e-02 -2.875963e-02 4.432714e-03 7.535010e-02 -1.766628e-01 -7.309971e-02 1.126684e-02 1.915209e-01 > Transition dipole moment: 0 -> 37 1.877340e-02 6.919232e-03 1.496454e-02 2.498508e-02 4.771725e-02 1.758694e-02 3.803608e-02 6.350574e-02 > Transition dipole moment: 0 -> 38 -7.159708e-03 3.220357e-03 4.377714e-03 8.988687e-03 -1.819817e-02 8.185332e-03 1.112704e-02 2.284697e-02 > Transition dipole moment: 0 -> 39 -3.143741e-02 1.851958e-02 -1.619869e-04 3.648715e-02 -7.990594e-02 4.707209e-02 -4.117298e-04 9.274109e-02 > Transition dipole moment: 0 -> 40 -6.745120e-01 -5.100008e-02 7.222228e-03 6.764758e-01 -1.714439e+00 -1.296293e-01 1.835708e-02 1.719430e+00 > Transition dipole moment: 0 -> 41 1.787155e-02 -1.296198e-03 -2.067931e-01 2.075680e-01 4.542496e-02 -3.294608e-03 -5.256158e-01 5.275853e-01 > Transition dipole moment: 0 -> 42 -2.425456e-01 3.052590e-01 -6.635811e-04 3.898870e-01 -6.164894e-01 7.758911e-01 -1.686655e-03 9.909940e-01 > Transition dipole moment: 0 -> 43 3.937769e-01 -1.842095e-02 -5.339992e-03 3.942436e-01 1.000881e+00 -4.682141e-02 -1.357291e-02 1.002068e+00 > Transition dipole moment: 0 -> 44 -3.780210e-03 2.719929e-02 1.486907e-01 1.512052e-01 -9.608338e-03 6.913372e-02 3.779342e-01 3.843255e-01 > Transition dipole moment: 0 -> 45 -9.289138e-03 1.482184e-01 -3.760724e-02 1.531969e-01 -2.361064e-02 3.767336e-01 -9.558808e-02 3.893876e-01 > Transition dipole moment: 0 -> 46 1.390974e-02 1.521983e-02 5.044109e-01 5.048322e-01 3.535503e-02 3.868495e-02 1.282085e+00 1.283156e+00 > Transition dipole moment: 0 -> 47 -4.298237e-01 -3.875542e-02 2.821435e-03 4.315766e-01 -1.092503e+00 -9.850647e-02 7.171374e-03 1.096959e+00 > Transition dipole moment: 0 -> 48 1.123726e-02 -7.778914e-04 -1.481722e-01 1.485998e-01 2.856226e-02 -1.977203e-03 -3.766163e-01 3.777030e-01 > Transition dipole moment: 0 -> 49 -1.226796e-01 2.085502e-01 -2.348879e-03 2.419690e-01 -3.118206e-01 5.300818e-01 -5.970255e-03 6.150240e-01 < (inc. core rep.): -1.202047e+01 -3.270963e+02 < Total: -1.202047e+01 -3.270963e+02 > (inc. core rep.): 3.815926e+00 1.038375e+02 > Total: 3.815926e+00 1.038375e+02 < Energy of MO: 0 occ -1.296598e+00 -3.528252e+01 < Energy of MO: 1 occ -8.489852e-01 -2.310225e+01 < Energy of MO: 2 occ -5.677515e-01 -1.544943e+01 < Energy of MO: 3 occ -5.624201e-01 -1.530435e+01 < Energy of MO: 4 occ -4.997233e-01 -1.359827e+01 < Energy of MO: 5 occ -4.381037e-01 -1.192150e+01 < Energy of MO: 6 occ -4.317503e-01 -1.174862e+01 < Energy of MO: 7 unocc 1.407285e-01 3.829448e+00 < Energy of MO: 8 unocc 1.509288e-01 4.107014e+00 < Energy of MO: 9 unocc 1.615459e-01 4.395922e+00 < Energy of MO: 10 unocc 1.659166e-01 4.514858e+00 < Energy of MO: 11 unocc 1.792997e-01 4.879032e+00 < Energy of MO: 12 unocc 1.903694e-01 5.180256e+00 < Energy of MO: 13 unocc 1.963601e-01 5.343273e+00 > Energy of MO: 0 occ -3.526484e+00 -9.596127e+01 > Energy of MO: 1 occ -3.075687e+00 -8.369438e+01 > Energy of MO: 2 occ -2.775985e+00 -7.553899e+01 > Energy of MO: 3 occ -2.774123e+00 -7.548832e+01 > Energy of MO: 4 occ -2.679879e+00 -7.292381e+01 > Energy of MO: 5 occ -2.614654e+00 -7.114891e+01 > Energy of MO: 6 occ -2.554014e+00 -6.949882e+01 > Energy of MO: 7 unocc -2.490690e+00 -6.777566e+01 > Energy of MO: 8 unocc -2.456842e+00 -6.685460e+01 > Energy of MO: 9 unocc -2.454911e+00 -6.680207e+01 > Energy of MO: 10 unocc -2.403527e+00 -6.540382e+01 > Energy of MO: 11 unocc -2.054003e+00 -5.589271e+01 > Energy of MO: 12 unocc -1.985427e+00 -5.402664e+01 > Energy of MO: 13 unocc -1.966429e+00 -5.350968e+01 < Electronic energy(SCF): -1.229907e+01 -3.346774e+02 > Electronic energy(SCF): 3.864661e+00 1.051636e+02 < Core repulsion energy: 2.185253e+01 5.946423e+02 > Core repulsion energy: 2.184953e+01 5.945607e+02 < Total Dipole moment(SCF): -1.965222e-02 -3.374675e-02 -1.470258e-02 4.172791e-02 -4.995097e-02 -8.577569e-02 -3.737023e-02 1.060618e-01 > Total Dipole moment(SCF): 6.744362e+00 -1.678115e-01 -1.799181e-02 6.746473e+00 1.714246e+01 -4.265345e-01 -4.573063e-02 1.714783e+01 < Electronic Dipole moment(SCF): 8.031947e-03 -2.241794e-02 -5.598227e-04 2.381994e-02 2.041518e-02 -5.698074e-02 -1.422928e-03 6.054427e-02 > Electronic Dipole moment(SCF): 6.772239e+00 -1.564592e-01 -3.848654e-03 6.774047e+00 1.721332e+01 -3.976796e-01 -9.782304e-03 1.721791e+01 < Core Dipole moment: -2.768417e-02 -1.132880e-02 -1.414276e-02 3.308735e-02 -7.036615e-02 -2.879496e-02 -3.594731e-02 8.409966e-02 > Core Dipole moment: -2.787715e-02 -1.135239e-02 -1.414316e-02 3.325720e-02 -7.085667e-02 -2.885492e-02 -3.594832e-02 8.453139e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.698915e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.685671e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.258046e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.741197e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.820174e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.838330e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.849456e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.338653e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -7.597019e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.546108e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Excitation energies: 1 2.785977e-01 7.581090e+00 -6.391997e-01 (6 -> 9) < Excitation energies: 2 2.791911e-01 7.597237e+00 9.099848e-01 (6 -> 7) < Excitation energies: 3 2.837519e-01 7.721343e+00 9.016391e-01 (5 -> 7) < Excitation energies: 4 2.901088e-01 7.894327e+00 8.681949e-01 (6 -> 8) < Excitation energies: 5 2.945442e-01 8.015021e+00 8.256043e-01 (5 -> 8) < Excitation energies: 6 3.063577e-01 8.336485e+00 5.971327e-01 (5 -> 13) < Excitation energies: 7 3.213019e-01 8.743139e+00 9.390003e-01 (4 -> 7) < Excitation energies: 8 3.312461e-01 9.013736e+00 7.350098e-01 (6 -> 10) < Excitation energies: 9 3.371286e-01 9.173808e+00 7.240136e-01 (6 -> 11) < Excitation energies: 10 3.403782e-01 9.262237e+00 8.912271e-01 (5 -> 11) < Excitation energies: 11 3.507133e-01 9.543470e+00 6.572984e-01 (5 -> 10) < Excitation energies: 12 3.544737e-01 9.645798e+00 -6.196516e-01 (5 -> 9) < Excitation energies: 13 3.573220e-01 9.723305e+00 7.045870e-01 (5 -> 12) < Excitation energies: 14 3.660196e-01 9.959980e+00 6.200953e-01 (6 -> 12) < Excitation energies: 15 3.672487e-01 9.993427e+00 6.640108e-01 (6 -> 13) < Excitation energies: 16 3.991705e-01 1.086207e+01 9.031921e-01 (4 -> 8) < Excitation energies: 17 4.017404e-01 1.093200e+01 9.524969e-01 (4 -> 9) < Excitation energies: 18 4.075168e-01 1.108918e+01 9.358155e-01 (4 -> 10) < Excitation energies: 19 4.146004e-01 1.128194e+01 9.606523e-01 (4 -> 12) < Excitation energies: 20 4.178522e-01 1.137043e+01 8.650153e-01 (4 -> 13) < Excitation energies: 21 4.189919e-01 1.140144e+01 8.252705e-01 (4 -> 11) < Excitation energies: 22 4.282025e-01 1.165208e+01 8.721706e-01 (3 -> 7) < Excitation energies: 23 4.341307e-01 1.181339e+01 8.509586e-01 (2 -> 7) < Excitation energies: 24 4.744134e-01 1.290955e+01 8.918955e-01 (3 -> 8) < Excitation energies: 25 4.770099e-01 1.298020e+01 8.698854e-01 (3 -> 9) < Excitation energies: 26 4.806760e-01 1.307996e+01 8.767331e-01 (2 -> 8) < Excitation energies: 27 4.827463e-01 1.313630e+01 8.723268e-01 (3 -> 10) < Excitation energies: 28 4.852645e-01 1.320482e+01 8.755214e-01 (2 -> 9) < Excitation energies: 29 4.895400e-01 1.332117e+01 8.844786e-01 (2 -> 10) < Excitation energies: 30 4.944615e-01 1.345509e+01 -8.751285e-01 (3 -> 11) < Excitation energies: 31 4.970329e-01 1.352506e+01 7.247913e-01 (3 -> 12) < Excitation energies: 32 4.978537e-01 1.354740e+01 8.231082e-01 (2 -> 11) < Excitation energies: 33 5.073167e-01 1.380490e+01 -7.407893e-01 (2 -> 12) < Excitation energies: 34 5.152443e-01 1.402062e+01 7.104288e-01 (3 -> 13) < Excitation energies: 35 5.155297e-01 1.402839e+01 -7.854471e-01 (2 -> 13) < Excitation energies: 36 7.254048e-01 1.973943e+01 9.894177e-01 (1 -> 7) < Excitation energies: 37 7.454620e-01 2.028521e+01 9.789474e-01 (1 -> 8) < Excitation energies: 38 7.498487e-01 2.040458e+01 9.842717e-01 (1 -> 9) < Excitation energies: 39 7.531085e-01 2.049329e+01 9.708758e-01 (1 -> 10) < Excitation energies: 40 7.742337e-01 2.106814e+01 9.736943e-01 (1 -> 11) < Excitation energies: 41 7.770395e-01 2.114449e+01 9.848227e-01 (1 -> 12) < Excitation energies: 42 7.811222e-01 2.125559e+01 9.831516e-01 (1 -> 13) < Excitation energies: 43 1.131951e+00 3.080220e+01 9.019036e-01 (0 -> 7) < Excitation energies: 44 1.188854e+00 3.235063e+01 9.883703e-01 (0 -> 8) < Excitation energies: 45 1.193237e+00 3.246989e+01 9.914922e-01 (0 -> 9) < Excitation energies: 46 1.196983e+00 3.257183e+01 9.813324e-01 (0 -> 10) < Excitation energies: 47 1.206731e+00 3.283709e+01 9.125274e-01 (0 -> 11) < Excitation energies: 48 1.218159e+00 3.314805e+01 9.936658e-01 (0 -> 12) < Excitation energies: 49 1.223483e+00 3.329293e+01 9.936153e-01 (0 -> 13) > Excitation energies: 1 -5.247109e-02 -1.427822e+00 1.334315e-03 (6 -> 7) > Excitation energies: 2 -3.466730e-02 -9.433527e-01 2.893115e-02 (6 -> 7) > Excitation energies: 3 -1.897145e-02 -5.162434e-01 2.765099e-02 (6 -> 8) > Excitation energies: 4 2.724793e-02 7.414600e-01 9.774591e-01 (6 -> 7) > Excitation energies: 5 5.887596e-02 1.602109e+00 9.296452e-01 (6 -> 8) > Excitation energies: 6 5.998365e-02 1.632251e+00 9.299228e-01 (6 -> 9) > Excitation energies: 7 9.497005e-02 2.584287e+00 1.975435e-02 (6 -> 7) > Excitation energies: 8 9.768628e-02 2.658200e+00 7.636450e-02 (6 -> 7) > Excitation energies: 9 1.591107e-01 4.329656e+00 8.529938e-02 (6 -> 11) > Excitation energies: 10 2.087632e-01 5.680782e+00 4.650362e-02 (6 -> 8) > Excitation energies: 11 2.103132e-01 5.722960e+00 4.840927e-02 (6 -> 9) > Excitation energies: 12 2.126298e-01 5.785998e+00 1.796922e-01 (6 -> 10) > Excitation energies: 13 2.671671e-01 7.270045e+00 9.300623e-01 (5 -> 11) > Excitation energies: 14 2.803107e-01 7.627702e+00 7.784095e-02 (5 -> 11) > Excitation energies: 15 2.833273e-01 7.709790e+00 1.588100e-01 (5 -> 11) > Excitation energies: 16 3.159194e-01 8.596674e+00 7.356052e-02 (5 -> 12) > Excitation energies: 17 3.177941e-01 8.647688e+00 9.656277e-02 (5 -> 12) > Excitation energies: 18 3.178533e-01 8.649297e+00 3.030062e-02 (5 -> 12) > Excitation energies: 19 3.197299e-01 8.700362e+00 1.073365e-01 (5 -> 12) > Excitation energies: 20 3.217752e-01 8.756019e+00 6.388891e-01 (5 -> 13) > Excitation energies: 21 3.223953e-01 8.772893e+00 8.657471e-01 (5 -> 12) > Excitation energies: 22 3.481073e-01 9.472556e+00 4.849936e-01 (6 -> 11) > Excitation energies: 23 3.686599e-01 1.003183e+01 8.287015e-01 (6 -> 12) > Excitation energies: 24 3.692683e-01 1.004838e+01 4.000241e-01 (6 -> 12) > Excitation energies: 25 3.869677e-01 1.053001e+01 8.893368e-01 (6 -> 13) > Excitation energies: 26 4.213310e-01 1.146509e+01 6.030875e-01 (6 -> 11) > Excitation energies: 27 5.119564e-01 1.393115e+01 2.773255e-01 (4 -> 11) > Excitation energies: 28 5.551814e-01 1.510737e+01 1.435211e-01 (4 -> 10) > Excitation energies: 29 5.779822e-01 1.572782e+01 9.248100e-01 (4 -> 11) > Excitation energies: 30 5.856120e-01 1.593544e+01 8.840261e-02 (4 -> 11) > Excitation energies: 31 5.865135e-01 1.595997e+01 8.439731e-02 (4 -> 11) > Excitation energies: 32 6.190540e-01 1.684545e+01 9.267197e-01 (4 -> 12) > Excitation energies: 33 6.357869e-01 1.730078e+01 9.296040e-01 (4 -> 13) > Excitation energies: 34 7.134064e-01 1.941293e+01 7.514176e-01 (3 -> 11) > Excitation energies: 35 7.187560e-01 1.955850e+01 7.502744e-01 (2 -> 11) > Excitation energies: 36 7.836695e-01 2.132490e+01 8.048448e-01 (3 -> 12) > Excitation energies: 37 7.872558e-01 2.142249e+01 8.038138e-01 (2 -> 12) > Excitation energies: 38 8.007205e-01 2.178889e+01 7.451792e-01 (3 -> 13) > Excitation energies: 39 8.063633e-01 2.194244e+01 7.438577e-01 (2 -> 13) > Excitation energies: 40 9.002344e-01 2.449682e+01 9.454814e-01 (1 -> 11) > Excitation energies: 41 9.343977e-01 2.542646e+01 9.474554e-01 (1 -> 12) > Excitation energies: 42 9.519962e-01 2.590534e+01 9.351443e-01 (1 -> 13) > Excitation energies: 43 1.009172e+00 2.746120e+01 9.744788e-01 (0 -> 7) > Excitation energies: 44 1.053129e+00 2.865734e+01 9.927699e-01 (0 -> 8) > Excitation energies: 45 1.054819e+00 2.870332e+01 9.949840e-01 (0 -> 9) > Excitation energies: 46 1.078418e+00 2.934548e+01 9.837903e-01 (0 -> 10) > Excitation energies: 47 1.425555e+00 3.879163e+01 9.858814e-01 (0 -> 11) > Excitation energies: 48 1.483321e+00 4.036354e+01 9.791960e-01 (0 -> 12) > Excitation energies: 49 1.501494e+00 4.085806e+01 9.780800e-01 (0 -> 13) < Total dipole moment: 0 -1.965222e-02 -3.374675e-02 -1.470258e-02 4.172791e-02 -4.995097e-02 -8.577569e-02 -3.737023e-02 1.060618e-01 < Total dipole moment: 1 -1.964202e-02 -2.163109e-02 3.905973e-03 2.947829e-02 -4.992504e-02 -5.498077e-02 9.927996e-03 7.492636e-02 < Total dipole moment: 2 -7.448831e-03 -3.607203e-02 -1.061333e-02 3.833170e-02 -1.893304e-02 -9.168598e-02 -2.697640e-02 9.742949e-02 < Total dipole moment: 3 -6.838731e-02 -3.948660e-02 -2.066458e-02 8.162745e-02 -1.738232e-01 -1.003650e-01 -5.252413e-02 2.074763e-01 < Total dipole moment: 4 4.241604e-02 -6.022837e-02 -3.957787e-02 8.362407e-02 1.078108e-01 -1.530853e-01 -1.005969e-01 2.125512e-01 < Total dipole moment: 5 -2.882511e-03 -5.849200e-02 -4.284173e-02 7.256057e-02 -7.326613e-03 -1.486719e-01 -1.088928e-01 1.844306e-01 < Total dipole moment: 6 4.718962e-03 -2.534527e-02 -1.311727e-02 2.892601e-02 1.199441e-02 -6.442125e-02 -3.334078e-02 7.352259e-02 < Total dipole moment: 7 -6.503469e-02 -5.244781e-02 -2.666322e-02 8.769955e-02 -1.653017e-01 -1.333091e-01 -6.777116e-02 2.229101e-01 < Total dipole moment: 8 2.795889e-02 -9.104064e-03 -4.571016e-03 2.975697e-02 7.106441e-02 -2.314023e-02 -1.161836e-02 7.563470e-02 < Total dipole moment: 9 -1.552568e-02 -3.281262e-02 6.250455e-03 3.683453e-02 -3.946236e-02 -8.340137e-02 1.588708e-02 9.362407e-02 < Total dipole moment: 10 -3.108900e-02 -3.287879e-02 -1.596024e-02 4.798198e-02 -7.902038e-02 -8.356957e-02 -4.056688e-02 1.219580e-01 < Total dipole moment: 11 -1.978551e-02 -1.388604e-02 2.835276e-03 2.433778e-02 -5.028977e-02 -3.529480e-02 7.206555e-03 6.186048e-02 < Total dipole moment: 12 -1.771454e-02 -2.063046e-02 7.408870e-03 2.818355e-02 -4.502589e-02 -5.243742e-02 1.883147e-02 7.163545e-02 < Total dipole moment: 13 2.141010e-02 -1.053751e-02 1.853319e-03 2.393463e-02 5.441906e-02 -2.678369e-02 4.710668e-03 6.083576e-02 < Total dipole moment: 14 2.364583e-02 -1.965766e-02 -8.895210e-03 3.201053e-02 6.010173e-02 -4.996480e-02 -2.260937e-02 8.136266e-02 < Total dipole moment: 15 2.885185e-02 -1.750042e-02 -4.349640e-03 3.402371e-02 7.333409e-02 -4.448163e-02 -1.105568e-02 8.647967e-02 < Total dipole moment: 16 1.360990e-03 -7.602740e-02 -5.742707e-02 9.528844e-02 3.459293e-03 -1.932424e-01 -1.459651e-01 2.421991e-01 < Total dipole moment: 17 -9.300149e-02 -5.488742e-02 1.630773e-02 1.092147e-01 -2.363863e-01 -1.395099e-01 4.145011e-02 2.775961e-01 < Total dipole moment: 18 6.381421e-03 -8.404450e-03 -3.004715e-02 3.184633e-02 1.621996e-02 -2.136199e-02 -7.637225e-02 8.094530e-02 < Total dipole moment: 19 3.452913e-02 -2.586684e-02 -8.553064e-03 4.398306e-02 8.776431e-02 -6.574697e-02 -2.173972e-02 1.117938e-01 < Total dipole moment: 20 -3.438722e-02 -3.003969e-02 -1.713408e-02 4.876926e-02 -8.740362e-02 -7.635329e-02 -4.355050e-02 1.239591e-01 < Total dipole moment: 21 -2.883662e-02 -4.030111e-02 -1.703937e-02 5.240296e-02 -7.329539e-02 -1.024352e-01 -4.330977e-02 1.331951e-01 < Total dipole moment: 22 -9.898423e-02 -5.769902e-02 -1.465258e-02 1.155065e-01 -2.515929e-01 -1.466563e-01 -3.724315e-02 2.935883e-01 < Total dipole moment: 23 -5.251908e-02 -2.940887e-02 -2.793185e-02 6.635754e-02 -1.334902e-01 -7.474989e-02 -7.099569e-02 1.686641e-01 < Total dipole moment: 24 -3.380823e-02 -8.245801e-02 -4.703602e-02 1.007706e-01 -8.593196e-02 -2.095874e-01 -1.195537e-01 2.561333e-01 < Total dipole moment: 25 -1.038098e-01 -5.078944e-02 2.069781e-02 1.174071e-01 -2.638582e-01 -1.290939e-01 5.260859e-02 2.984192e-01 < Total dipole moment: 26 -1.900776e-03 -5.886434e-02 -5.766467e-02 8.242473e-02 -4.831291e-03 -1.496183e-01 -1.465690e-01 2.095028e-01 < Total dipole moment: 27 -3.656343e-02 -1.681427e-02 -1.543707e-02 4.310345e-02 -9.293498e-02 -4.273763e-02 -3.923712e-02 1.095581e-01 < Total dipole moment: 28 -7.676228e-02 -3.161655e-02 9.266534e-03 8.353396e-02 -1.951103e-01 -8.036127e-02 2.355318e-02 2.123222e-01 < Total dipole moment: 29 -5.280615e-03 6.607629e-03 -2.611568e-02 2.745131e-02 -1.342199e-02 1.679492e-02 -6.637946e-02 6.977429e-02 < Total dipole moment: 30 -7.139382e-02 -5.254272e-02 -9.055415e-03 8.910564e-02 -1.814650e-01 -1.335503e-01 -2.301657e-02 2.264840e-01 < Total dipole moment: 31 -1.563478e-02 -2.689731e-02 -7.042300e-03 3.189836e-02 -3.973967e-02 -6.836615e-02 -1.789974e-02 8.107757e-02 < Total dipole moment: 32 -2.337036e-02 -2.742924e-02 -2.182573e-02 4.212956e-02 -5.940155e-02 -6.971820e-02 -5.547547e-02 1.070827e-01 < Total dipole moment: 33 -8.719922e-03 -1.579398e-02 -7.505445e-03 1.954018e-02 -2.216384e-02 -4.014430e-02 -1.907694e-02 4.966619e-02 < Total dipole moment: 34 -2.966239e-02 -2.219121e-02 -8.564862e-03 3.802189e-02 -7.539428e-02 -5.640444e-02 -2.176971e-02 9.664201e-02 < Total dipole moment: 35 -2.123287e-02 -1.305857e-02 -1.389016e-02 2.853590e-02 -5.396859e-02 -3.319157e-02 -3.530528e-02 7.253104e-02 < Total dipole moment: 36 -3.992248e-02 -5.031389e-02 -2.314031e-02 6.826980e-02 -1.014728e-01 -1.278852e-01 -5.881683e-02 1.735246e-01 < Total dipole moment: 37 3.100714e-02 -8.319711e-02 -6.258352e-02 1.086273e-01 7.881231e-02 -2.114660e-01 -1.590715e-01 2.761032e-01 < Total dipole moment: 38 -6.987108e-02 -5.169409e-02 2.318921e-02 8.995547e-02 -1.775946e-01 -1.313933e-01 5.894111e-02 2.286440e-01 < Total dipole moment: 39 4.002611e-02 -1.427212e-03 -2.606277e-02 4.778488e-02 1.017363e-01 -3.627612e-03 -6.624497e-02 1.214571e-01 < Total dipole moment: 40 3.940527e-03 -4.054394e-02 -1.359808e-02 4.294469e-02 1.001582e-02 -1.030524e-01 -3.456287e-02 1.091545e-01 < Total dipole moment: 41 6.910919e-02 -2.021129e-02 -3.058490e-03 7.206893e-02 1.756581e-01 -5.137199e-02 -7.773907e-03 1.831810e-01 < Total dipole moment: 42 -4.508199e-03 -2.316558e-02 -1.091951e-02 2.600391e-02 -1.145870e-02 -5.888104e-02 -2.775462e-02 6.609537e-02 < Total dipole moment: 43 -8.601994e-02 -7.429402e-02 -3.351885e-02 1.185012e-01 -2.186409e-01 -1.888366e-01 -8.519643e-02 3.012002e-01 < Total dipole moment: 44 -2.021918e-02 -1.101383e-01 -7.572325e-02 1.351787e-01 -5.139204e-02 -2.799437e-01 -1.924694e-01 3.435900e-01 < Total dipole moment: 45 -1.243388e-01 -7.826724e-02 1.161540e-02 1.473799e-01 -3.160378e-01 -1.989355e-01 2.952342e-02 3.746023e-01 < Total dipole moment: 46 -1.217134e-02 -2.705124e-02 -3.886301e-02 4.889013e-02 -3.093646e-02 -6.875741e-02 -9.877994e-02 1.242663e-01 < Total dipole moment: 47 -5.599844e-02 -6.903376e-02 -2.696506e-02 9.289026e-02 -1.423339e-01 -1.754663e-01 -6.853837e-02 2.361035e-01 < Total dipole moment: 48 1.819580e-02 -4.592403e-02 -1.532929e-02 5.172128e-02 4.624912e-02 -1.167273e-01 -3.896317e-02 1.314624e-01 < Total dipole moment: 49 -5.764883e-02 -4.936258e-02 -2.273618e-02 7.922744e-02 -1.465287e-01 -1.254672e-01 -5.778962e-02 2.013761e-01 > Total dipole moment: 0 6.744362e+00 -1.678115e-01 -1.799181e-02 6.746473e+00 1.714246e+01 -4.265345e-01 -4.573063e-02 1.714783e+01 > Total dipole moment: 1 6.744364e+00 -1.678116e-01 -1.799180e-02 6.746475e+00 1.714247e+01 -4.265346e-01 -4.573061e-02 1.714783e+01 > Total dipole moment: 2 6.745304e+00 -1.678230e-01 -1.798807e-02 6.747416e+00 1.714486e+01 -4.265635e-01 -4.572113e-02 1.715022e+01 > Total dipole moment: 3 6.745345e+00 -1.678374e-01 -1.799710e-02 6.747457e+00 1.714496e+01 -4.266003e-01 -4.574408e-02 1.715033e+01 > Total dipole moment: 4 7.816811e+00 -1.807701e-01 -1.370980e-02 7.818913e+00 1.986835e+01 -4.594718e-01 -3.484684e-02 1.987370e+01 > Total dipole moment: 5 7.880599e+00 -1.998387e-01 -2.469337e-02 7.883171e+00 2.003049e+01 -5.079393e-01 -6.276429e-02 2.003703e+01 > Total dipole moment: 6 7.875194e+00 -2.005929e-01 -2.072090e-02 7.877775e+00 2.001675e+01 -5.098564e-01 -5.266730e-02 2.002331e+01 > Total dipole moment: 7 6.744829e+00 -1.678385e-01 -1.799216e-02 6.746941e+00 1.714365e+01 -4.266029e-01 -4.573152e-02 1.714902e+01 > Total dipole moment: 8 6.750913e+00 -1.682148e-01 -1.798830e-02 6.753032e+00 1.715911e+01 -4.275595e-01 -4.572171e-02 1.716450e+01 > Total dipole moment: 9 6.740537e+00 -1.706699e-01 -1.819588e-02 6.742722e+00 1.713274e+01 -4.337997e-01 -4.624933e-02 1.713829e+01 > Total dipole moment: 10 6.747050e+00 -1.679055e-01 -1.801315e-02 6.749163e+00 1.714930e+01 -4.267733e-01 -4.578486e-02 1.715467e+01 > Total dipole moment: 11 6.747392e+00 -1.679111e-01 -1.799729e-02 6.749505e+00 1.715016e+01 -4.267876e-01 -4.574456e-02 1.715553e+01 > Total dipole moment: 12 6.711361e+00 -1.755364e-01 -1.952949e-02 6.713685e+00 1.705858e+01 -4.461690e-01 -4.963902e-02 1.706449e+01 > Total dipole moment: 13 6.630794e+00 -5.286504e-01 -3.918848e-02 6.651949e+00 1.685380e+01 -1.343696e+00 -9.960721e-02 1.690757e+01 > Total dipole moment: 14 6.743638e+00 -1.701829e-01 -1.813965e-02 6.745809e+00 1.714062e+01 -4.325619e-01 -4.610640e-02 1.714614e+01 > Total dipole moment: 15 6.742841e+00 -1.760823e-01 -1.857898e-02 6.745166e+00 1.713860e+01 -4.475566e-01 -4.722308e-02 1.714450e+01 > Total dipole moment: 16 6.746986e+00 -1.704611e-01 -1.797864e-02 6.749163e+00 1.714913e+01 -4.332690e-01 -4.569716e-02 1.715466e+01 > Total dipole moment: 17 6.747752e+00 -1.721121e-01 -1.796906e-02 6.749971e+00 1.715108e+01 -4.374655e-01 -4.567279e-02 1.715672e+01 > Total dipole moment: 18 6.745786e+00 -1.680356e-01 -1.799282e-02 6.747903e+00 1.714608e+01 -4.271039e-01 -4.573320e-02 1.715146e+01 > Total dipole moment: 19 6.748190e+00 -1.736673e-01 -1.795867e-02 6.750449e+00 1.715219e+01 -4.414184e-01 -4.564641e-02 1.715793e+01 > Total dipole moment: 20 6.582934e+00 5.812348e-02 -2.343542e-02 6.583232e+00 1.673215e+01 1.477352e-01 -5.956691e-02 1.673291e+01 > Total dipole moment: 21 6.864874e+00 -5.496763e-01 -1.679676e-02 6.886866e+00 1.744877e+01 -1.397138e+00 -4.269313e-02 1.750467e+01 > Total dipole moment: 22 6.604102e+00 -1.473176e-01 -2.376959e-02 6.605787e+00 1.678596e+01 -3.744441e-01 -6.041629e-02 1.679024e+01 > Total dipole moment: 23 6.570317e+00 -5.948425e-01 -1.847828e-02 6.597215e+00 1.670008e+01 -1.511939e+00 -4.696711e-02 1.676845e+01 > Total dipole moment: 24 6.699422e+00 -2.640572e-01 -1.836694e-02 6.704649e+00 1.702824e+01 -6.711666e-01 -4.668412e-02 1.704152e+01 > Total dipole moment: 25 6.439338e+00 7.559301e-01 -1.189015e-02 6.483568e+00 1.636717e+01 1.921383e+00 -3.022175e-02 1.647959e+01 > Total dipole moment: 26 6.311470e+00 -1.782107e-01 -3.295976e-02 6.314072e+00 1.604216e+01 -4.529665e-01 -8.377536e-02 1.604877e+01 > Total dipole moment: 27 6.648578e+00 -2.032450e-01 -2.046514e-02 6.651715e+00 1.689900e+01 -5.165973e-01 -5.201721e-02 1.690698e+01 > Total dipole moment: 28 6.691655e+00 -1.897439e-01 -1.898298e-02 6.694372e+00 1.700849e+01 -4.822810e-01 -4.824992e-02 1.701540e+01 > Total dipole moment: 29 5.716931e+00 -5.255317e-01 -4.097150e-02 5.741181e+00 1.453099e+01 -1.335769e+00 -1.041392e-01 1.459263e+01 > Total dipole moment: 30 6.735121e+00 -1.712602e-01 -1.821628e-02 6.737322e+00 1.711897e+01 -4.353001e-01 -4.630118e-02 1.712457e+01 > Total dipole moment: 31 6.736112e+00 -1.708594e-01 -1.819618e-02 6.738303e+00 1.712149e+01 -4.342813e-01 -4.625009e-02 1.712706e+01 > Total dipole moment: 32 6.048444e+00 -6.537807e-01 -1.680833e-02 6.083698e+00 1.537361e+01 -1.661745e+00 -4.272253e-02 1.546322e+01 > Total dipole moment: 33 5.913928e+00 7.348104e-01 -1.065834e-02 5.959413e+00 1.503171e+01 1.867702e+00 -2.709081e-02 1.514732e+01 > Total dipole moment: 34 5.366584e+00 -5.828785e-01 -4.303114e-02 5.398317e+00 1.364050e+01 -1.481530e+00 -1.093743e-01 1.372116e+01 > Total dipole moment: 35 5.373706e+00 -5.830594e-01 -4.260825e-02 5.405413e+00 1.365860e+01 -1.481989e+00 -1.082994e-01 1.373919e+01 > Total dipole moment: 36 5.769653e+00 -6.734941e-01 -1.527535e-02 5.808849e+00 1.466500e+01 -1.711852e+00 -3.882607e-02 1.476462e+01 > Total dipole moment: 37 5.776836e+00 -6.755302e-01 -1.419560e-02 5.816216e+00 1.468325e+01 -1.717027e+00 -3.608161e-02 1.478335e+01 > Total dipole moment: 38 5.637540e+00 8.095837e-01 -8.193073e-03 5.695380e+00 1.432920e+01 2.057757e+00 -2.082472e-02 1.447621e+01 > Total dipole moment: 39 5.645997e+00 8.099188e-01 -7.794769e-03 5.703798e+00 1.435070e+01 2.058609e+00 -1.981233e-02 1.449761e+01 > Total dipole moment: 40 6.084254e+00 -5.529075e-01 -4.083518e-02 6.109462e+00 1.546464e+01 -1.405351e+00 -1.037927e-01 1.552871e+01 > Total dipole moment: 41 6.411222e+00 -6.671570e-01 -1.525184e-02 6.445859e+00 1.629570e+01 -1.695744e+00 -3.876633e-02 1.638374e+01 > Total dipole moment: 42 6.290155e+00 7.295434e-01 -9.307757e-03 6.332327e+00 1.598798e+01 1.854315e+00 -2.365796e-02 1.609517e+01 > Total dipole moment: 43 7.395921e+00 -1.739388e-01 -1.090019e-02 7.397974e+00 1.879856e+01 -4.421084e-01 -2.770552e-02 1.880378e+01 > Total dipole moment: 44 7.461946e+00 -1.853913e-01 -2.165328e-02 7.464280e+00 1.896638e+01 -4.712178e-01 -5.503717e-02 1.897231e+01 > Total dipole moment: 45 7.461919e+00 -1.864359e-01 -1.632548e-02 7.464265e+00 1.896631e+01 -4.738729e-01 -4.149525e-02 1.897227e+01 > Total dipole moment: 46 5.347845e+00 -3.320693e-01 -6.125391e-02 5.358495e+00 1.359287e+01 -8.440361e-01 -1.556919e-01 1.361994e+01 > Total dipole moment: 47 5.716303e+00 -5.913902e-01 -4.315341e-02 5.746975e+00 1.452940e+01 -1.503164e+00 -1.096851e-01 1.460736e+01 > Total dipole moment: 48 6.119648e+00 -6.856632e-01 -1.510413e-02 6.157958e+00 1.555460e+01 -1.742782e+00 -3.839087e-02 1.565197e+01 > Total dipole moment: 49 5.990327e+00 7.989989e-01 -8.406864e-03 6.043384e+00 1.522590e+01 2.030853e+00 -2.136812e-02 1.536075e+01 < Electronic dipole moment: 0 8.031947e-03 -2.241794e-02 -5.598227e-04 2.381994e-02 2.041518e-02 -5.698074e-02 -1.422928e-03 6.054427e-02 < Electronic dipole moment: 1 8.042150e-03 -1.030229e-02 1.804873e-02 2.228385e-02 2.044111e-02 -2.618581e-02 4.587530e-02 5.663991e-02 < Electronic dipole moment: 2 2.023534e-02 -2.474323e-02 3.529424e-03 3.215825e-02 5.143310e-02 -6.289102e-02 8.970904e-03 8.173813e-02 < Electronic dipole moment: 3 -4.070314e-02 -2.815780e-02 -6.521825e-03 4.992135e-02 -1.034571e-01 -7.157000e-02 -1.657683e-02 1.268875e-01 < Electronic dipole moment: 4 7.010020e-02 -4.889956e-02 -2.543511e-02 8.917483e-02 1.781770e-01 -1.242903e-01 -6.464962e-02 2.266599e-01 < Electronic dipole moment: 5 2.480166e-02 -4.716320e-02 -2.869897e-02 6.052372e-02 6.303953e-02 -1.198769e-01 -7.294552e-02 1.538360e-01 < Electronic dipole moment: 6 3.240313e-02 -1.401646e-02 1.025484e-03 3.531962e-02 8.236055e-02 -3.562630e-02 2.606522e-03 8.977354e-02 < Electronic dipole moment: 7 -3.735052e-02 -4.111900e-02 -1.252046e-02 5.694380e-02 -9.493558e-02 -1.045141e-01 -3.182385e-02 1.447367e-01 < Electronic dipole moment: 8 5.564305e-02 2.224741e-03 9.571740e-03 5.650413e-02 1.414306e-01 5.654728e-03 2.432894e-02 1.436192e-01 < Electronic dipole moment: 9 1.215848e-02 -2.148381e-02 2.039321e-02 3.201977e-02 3.090379e-02 -5.460642e-02 5.183438e-02 8.138616e-02 < Electronic dipole moment: 10 -3.404835e-03 -2.154999e-02 -1.817481e-03 2.189288e-02 -8.654228e-03 -5.477462e-02 -4.619576e-03 5.564616e-02 < Electronic dipole moment: 11 7.898653e-03 -2.557236e-03 1.697803e-02 1.889925e-02 2.007638e-02 -6.499846e-03 4.315386e-02 4.803712e-02 < Electronic dipole moment: 12 9.969624e-03 -9.301659e-03 2.155163e-02 2.550268e-02 2.534026e-02 -2.364246e-02 5.477878e-02 6.482137e-02 < Electronic dipole moment: 13 4.909427e-02 7.912933e-04 1.599607e-02 5.164056e-02 1.247852e-01 2.011267e-03 4.065797e-02 1.312572e-01 < Electronic dipole moment: 14 5.133000e-02 -8.328858e-03 5.247545e-03 5.226543e-02 1.304679e-01 -2.116985e-02 1.333793e-02 1.328455e-01 < Electronic dipole moment: 15 5.653601e-02 -6.171613e-03 9.793115e-03 5.770888e-02 1.437002e-01 -1.568668e-02 2.489162e-02 1.466814e-01 < Electronic dipole moment: 16 2.904516e-02 -6.469859e-02 -4.328432e-02 8.308466e-02 7.382544e-02 -1.644474e-01 -1.100178e-01 2.111802e-01 < Electronic dipole moment: 17 -6.531733e-02 -4.355862e-02 3.045048e-02 8.420771e-02 -1.660201e-01 -1.107150e-01 7.739742e-02 2.140347e-01 < Electronic dipole moment: 18 3.406559e-02 2.924354e-03 -1.590439e-02 3.770896e-02 8.658610e-02 7.432969e-03 -4.042494e-02 9.584664e-02 < Electronic dipole moment: 19 6.221330e-02 -1.453804e-02 5.589691e-03 6.413340e-02 1.581305e-01 -3.695201e-02 1.420758e-02 1.630109e-01 < Electronic dipole moment: 20 -6.703055e-03 -1.871089e-02 -2.991325e-03 2.009916e-02 -1.703747e-02 -4.755834e-02 -7.603191e-03 5.108698e-02 < Electronic dipole moment: 21 -1.152453e-03 -2.897231e-02 -2.896615e-03 2.913955e-02 -2.929243e-03 -7.364028e-02 -7.362462e-03 7.406536e-02 < Electronic dipole moment: 22 -7.130006e-02 -4.637022e-02 -5.098240e-04 8.505384e-02 -1.812267e-01 -1.178614e-01 -1.295844e-03 2.161853e-01 < Electronic dipole moment: 23 -2.483491e-02 -1.808006e-02 -1.378909e-02 3.367195e-02 -6.312405e-02 -4.595494e-02 -3.504838e-02 8.558558e-02 < Electronic dipole moment: 24 -6.124060e-03 -7.112921e-02 -3.289327e-02 7.860557e-02 -1.556581e-02 -1.807925e-01 -8.360637e-02 1.997955e-01 < Electronic dipole moment: 25 -7.612560e-02 -3.946063e-02 3.484056e-02 9.255330e-02 -1.934920e-01 -1.002989e-01 8.855589e-02 2.352471e-01 < Electronic dipole moment: 26 2.578339e-02 -4.753553e-02 -4.352191e-02 6.941590e-02 6.553486e-02 -1.208233e-01 -1.106217e-01 1.764376e-01 < Electronic dipole moment: 27 -8.879259e-03 -5.485470e-03 -1.294313e-03 1.051698e-02 -2.256883e-02 -1.394268e-02 -3.289817e-03 2.673150e-02 < Electronic dipole moment: 28 -4.907812e-02 -2.028774e-02 2.340929e-02 5.803662e-02 -1.247442e-01 -5.156631e-02 5.950049e-02 1.475144e-01 < Electronic dipole moment: 29 2.240355e-02 1.793643e-02 -1.197293e-02 3.109639e-02 5.694416e-02 4.558988e-02 -3.043215e-02 7.903917e-02 < Electronic dipole moment: 30 -4.370965e-02 -4.121391e-02 5.087340e-03 6.029097e-02 -1.110989e-01 -1.047553e-01 1.293073e-02 1.532444e-01 < Electronic dipole moment: 31 1.204938e-02 -1.556850e-02 7.100455e-03 2.092803e-02 3.062648e-02 -3.957119e-02 1.804756e-02 5.319375e-02 < Electronic dipole moment: 32 4.313804e-03 -1.610044e-02 -7.682971e-03 1.835378e-02 1.096460e-02 -4.092324e-02 -1.952817e-02 4.665065e-02 < Electronic dipole moment: 33 1.896424e-02 -4.465176e-03 6.637311e-03 2.058238e-02 4.820231e-02 -1.134935e-02 1.687036e-02 5.231520e-02 < Electronic dipole moment: 34 -1.978219e-03 -1.086241e-02 5.577893e-03 1.237005e-02 -5.028131e-03 -2.760949e-02 1.417759e-02 3.144154e-02 < Electronic dipole moment: 35 6.451294e-03 -1.729762e-03 2.525922e-04 6.683942e-03 1.639756e-02 -4.396618e-03 6.420255e-04 1.698889e-02 < Electronic dipole moment: 36 -1.223831e-02 -3.898508e-02 -8.997560e-03 4.183980e-02 -3.110669e-02 -9.909022e-02 -2.286952e-02 1.063462e-01 < Electronic dipole moment: 37 5.869131e-02 -7.186830e-02 -4.844076e-02 1.046720e-01 1.491785e-01 -1.826710e-01 -1.231242e-01 2.660498e-01 < Electronic dipole moment: 38 -4.218692e-02 -4.036528e-02 3.733197e-02 6.930200e-02 -1.072285e-01 -1.025983e-01 9.488841e-02 1.761482e-01 < Electronic dipole moment: 39 6.771028e-02 9.901593e-03 -1.192002e-02 6.946086e-02 1.721024e-01 2.516734e-02 -3.029767e-02 1.765519e-01 < Electronic dipole moment: 40 3.162469e-02 -2.921514e-02 5.446780e-04 4.305743e-02 8.038197e-02 -7.425749e-02 1.384434e-03 1.094411e-01 < Electronic dipole moment: 41 9.679336e-02 -8.882488e-03 1.108427e-02 9.783002e-02 2.460242e-01 -2.257704e-02 2.817340e-02 2.486592e-01 < Electronic dipole moment: 42 2.317597e-02 -1.183677e-02 3.223248e-03 2.622259e-02 5.890745e-02 -3.008608e-02 8.192681e-03 6.665118e-02 < Electronic dipole moment: 43 -5.833577e-02 -6.296522e-02 -1.937609e-02 8.799497e-02 -1.482748e-01 -1.600417e-01 -4.924913e-02 2.236609e-01 < Electronic dipole moment: 44 7.464986e-03 -9.880951e-02 -6.158050e-02 1.166671e-01 1.897410e-02 -2.511488e-01 -1.565220e-01 2.965382e-01 < Electronic dipole moment: 45 -9.665465e-02 -6.693844e-02 2.575816e-02 1.203593e-01 -2.456717e-01 -1.701406e-01 6.547072e-02 3.059229e-01 < Electronic dipole moment: 46 1.551283e-02 -1.572244e-02 -2.472026e-02 3.315017e-02 3.942969e-02 -3.996246e-02 -6.283263e-02 8.425935e-02 < Electronic dipole moment: 47 -2.831428e-02 -5.770495e-02 -1.282231e-02 6.554366e-02 -7.196772e-02 -1.466714e-01 -3.259106e-02 1.665954e-01 < Electronic dipole moment: 48 4.587997e-02 -3.459523e-02 -1.186532e-03 5.747355e-02 1.166153e-01 -8.793232e-02 -3.015864e-03 1.460832e-01 < Electronic dipole moment: 49 -2.996467e-02 -3.803378e-02 -8.593425e-03 4.917618e-02 -7.616260e-02 -9.667224e-02 -2.184231e-02 1.249934e-01 > Electronic dipole moment: 0 6.772239e+00 -1.564592e-01 -3.848654e-03 6.774047e+00 1.721332e+01 -3.976796e-01 -9.782304e-03 1.721791e+01 > Electronic dipole moment: 1 6.772241e+00 -1.564592e-01 -3.848646e-03 6.774049e+00 1.721332e+01 -3.976796e-01 -9.782283e-03 1.721792e+01 > Electronic dipole moment: 2 6.773182e+00 -1.564706e-01 -3.844917e-03 6.774990e+00 1.721571e+01 -3.977086e-01 -9.772807e-03 1.722031e+01 > Electronic dipole moment: 3 6.773222e+00 -1.564850e-01 -3.853945e-03 6.775031e+00 1.721582e+01 -3.977454e-01 -9.795753e-03 1.722041e+01 > Electronic dipole moment: 4 7.844688e+00 -1.694177e-01 4.333569e-04 7.846517e+00 1.993921e+01 -4.306169e-01 1.101484e-03 1.994386e+01 > Electronic dipole moment: 5 7.908476e+00 -1.884863e-01 -1.055021e-02 7.910729e+00 2.010135e+01 -4.790844e-01 -2.681597e-02 2.010707e+01 > Electronic dipole moment: 6 7.903071e+00 -1.892405e-01 -6.577748e-03 7.905339e+00 2.008761e+01 -4.810015e-01 -1.671897e-02 2.009337e+01 > Electronic dipole moment: 7 6.772706e+00 -1.564861e-01 -3.849004e-03 6.774515e+00 1.721451e+01 -3.977480e-01 -9.783195e-03 1.721910e+01 > Electronic dipole moment: 8 6.778790e+00 -1.568624e-01 -3.845143e-03 6.780606e+00 1.722997e+01 -3.987046e-01 -9.773381e-03 1.723458e+01 > Electronic dipole moment: 9 6.768415e+00 -1.593175e-01 -4.052727e-03 6.770291e+00 1.720360e+01 -4.049447e-01 -1.030101e-02 1.720837e+01 > Electronic dipole moment: 10 6.774928e+00 -1.565531e-01 -3.869990e-03 6.776737e+00 1.722015e+01 -3.979184e-01 -9.836536e-03 1.722475e+01 > Electronic dipole moment: 11 6.775270e+00 -1.565587e-01 -3.854133e-03 6.777079e+00 1.722102e+01 -3.979327e-01 -9.796232e-03 1.722562e+01 > Electronic dipole moment: 12 6.739239e+00 -1.641840e-01 -5.386333e-03 6.741240e+00 1.712944e+01 -4.173141e-01 -1.369070e-02 1.713453e+01 > Electronic dipole moment: 13 6.658671e+00 -5.172980e-01 -2.504533e-02 6.678781e+00 1.692466e+01 -1.314841e+00 -6.365889e-02 1.697577e+01 > Electronic dipole moment: 14 6.771515e+00 -1.588305e-01 -3.996495e-03 6.773379e+00 1.721148e+01 -4.037070e-01 -1.015808e-02 1.721621e+01 > Electronic dipole moment: 15 6.770718e+00 -1.647299e-01 -4.435828e-03 6.772723e+00 1.720945e+01 -4.187017e-01 -1.127475e-02 1.721455e+01 > Electronic dipole moment: 16 6.774863e+00 -1.591087e-01 -3.835486e-03 6.776732e+00 1.721999e+01 -4.044141e-01 -9.748835e-03 1.722474e+01 > Electronic dipole moment: 17 6.775629e+00 -1.607598e-01 -3.825899e-03 6.777537e+00 1.722194e+01 -4.086106e-01 -9.724467e-03 1.722678e+01 > Electronic dipole moment: 18 6.773664e+00 -1.566832e-01 -3.849664e-03 6.775477e+00 1.721694e+01 -3.982490e-01 -9.784873e-03 1.722155e+01 > Electronic dipole moment: 19 6.776068e+00 -1.623149e-01 -3.815518e-03 6.778012e+00 1.722305e+01 -4.125635e-01 -9.698082e-03 1.722799e+01 > Electronic dipole moment: 20 6.610811e+00 6.947588e-02 -9.292265e-03 6.611183e+00 1.680301e+01 1.765901e-01 -2.361859e-02 1.680395e+01 > Electronic dipole moment: 21 6.892751e+00 -5.383239e-01 -2.653608e-03 6.913742e+00 1.751963e+01 -1.368283e+00 -6.744801e-03 1.757298e+01 > Electronic dipole moment: 22 6.631979e+00 -1.359652e-01 -9.626437e-03 6.633379e+00 1.685681e+01 -3.455891e-01 -2.446797e-02 1.686037e+01 > Electronic dipole moment: 23 6.598195e+00 -5.834901e-01 -4.335124e-03 6.623945e+00 1.677094e+01 -1.483084e+00 -1.101879e-02 1.683639e+01 > Electronic dipole moment: 24 6.727299e+00 -2.527048e-01 -4.223785e-03 6.732045e+00 1.709909e+01 -6.423117e-01 -1.073579e-02 1.711116e+01 > Electronic dipole moment: 25 6.467215e+00 7.672825e-01 2.253006e-03 6.512573e+00 1.643803e+01 1.950238e+00 5.726572e-03 1.655331e+01 > Electronic dipole moment: 26 6.339347e+00 -1.668583e-01 -1.881660e-02 6.341571e+00 1.611302e+01 -4.241116e-01 -4.782704e-02 1.611867e+01 > Electronic dipole moment: 27 6.676455e+00 -1.918926e-01 -6.321986e-03 6.679215e+00 1.696986e+01 -4.877424e-01 -1.606889e-02 1.697688e+01 > Electronic dipole moment: 28 6.719532e+00 -1.783915e-01 -4.839821e-03 6.721902e+00 1.707935e+01 -4.534260e-01 -1.230160e-02 1.708537e+01 > Electronic dipole moment: 29 5.744808e+00 -5.141793e-01 -2.682834e-02 5.767835e+00 1.460185e+01 -1.306914e+00 -6.819085e-02 1.466038e+01 > Electronic dipole moment: 30 6.762998e+00 -1.599078e-01 -4.073124e-03 6.764889e+00 1.718983e+01 -4.064452e-01 -1.035285e-02 1.719464e+01 > Electronic dipole moment: 31 6.763989e+00 -1.595070e-01 -4.053026e-03 6.765871e+00 1.719235e+01 -4.054264e-01 -1.030177e-02 1.719713e+01 > Electronic dipole moment: 32 6.076321e+00 -6.424283e-01 -2.665175e-03 6.110188e+00 1.544447e+01 -1.632890e+00 -6.774201e-03 1.553055e+01 > Electronic dipole moment: 33 5.941805e+00 7.461628e-01 3.484812e-03 5.988474e+00 1.510257e+01 1.896557e+00 8.857511e-03 1.522119e+01 > Electronic dipole moment: 34 5.394462e+00 -5.715261e-01 -2.888798e-02 5.424730e+00 1.371136e+01 -1.452675e+00 -7.342594e-02 1.378829e+01 > Electronic dipole moment: 35 5.401583e+00 -5.717070e-01 -2.846509e-02 5.431829e+00 1.372946e+01 -1.453134e+00 -7.235107e-02 1.380633e+01 > Electronic dipole moment: 36 5.797530e+00 -6.621417e-01 -1.132192e-03 5.835220e+00 1.473586e+01 -1.682997e+00 -2.877747e-03 1.483165e+01 > Electronic dipole moment: 37 5.804713e+00 -6.641778e-01 -5.244006e-05 5.842587e+00 1.475411e+01 -1.688172e+00 -1.332894e-04 1.485038e+01 > Electronic dipole moment: 38 5.665417e+00 8.209361e-01 5.950083e-03 5.724589e+00 1.440006e+01 2.086612e+00 1.512360e-02 1.455046e+01 > Electronic dipole moment: 39 5.673874e+00 8.212712e-01 6.348387e-03 5.733007e+00 1.442155e+01 2.087464e+00 1.613599e-02 1.457185e+01 > Electronic dipole moment: 40 6.112131e+00 -5.415551e-01 -2.669203e-02 6.136134e+00 1.553549e+01 -1.376496e+00 -6.784438e-02 1.559650e+01 > Electronic dipole moment: 41 6.439099e+00 -6.558046e-01 -1.108688e-03 6.472409e+00 1.636656e+01 -1.666889e+00 -2.818004e-03 1.645123e+01 > Electronic dipole moment: 42 6.318032e+00 7.408958e-01 4.835399e-03 6.361327e+00 1.605884e+01 1.883170e+00 1.229036e-02 1.616888e+01 > Electronic dipole moment: 43 7.423798e+00 -1.625864e-01 3.242968e-03 7.425579e+00 1.886942e+01 -4.132535e-01 8.242805e-03 1.887394e+01 > Electronic dipole moment: 44 7.489823e+00 -1.740389e-01 -7.510126e-03 7.491848e+00 1.903723e+01 -4.423629e-01 -1.908884e-02 1.904238e+01 > Electronic dipole moment: 45 7.489796e+00 -1.750835e-01 -2.182328e-03 7.491842e+00 1.903717e+01 -4.450180e-01 -5.546925e-03 1.904237e+01 > Electronic dipole moment: 46 5.375723e+00 -3.207169e-01 -4.711075e-02 5.385487e+00 1.366373e+01 -8.151812e-01 -1.197436e-01 1.368855e+01 > Electronic dipole moment: 47 5.744180e+00 -5.800378e-01 -2.901026e-02 5.773464e+00 1.460025e+01 -1.474309e+00 -7.373673e-02 1.467469e+01 > Electronic dipole moment: 48 6.147525e+00 -6.743108e-01 -9.609694e-04 6.184396e+00 1.562545e+01 -1.713927e+00 -2.442541e-03 1.571917e+01 > Electronic dipole moment: 49 6.018204e+00 8.103513e-01 5.736292e-03 6.072519e+00 1.529675e+01 2.059708e+00 1.458020e-02 1.543481e+01 < Transition dipole moment: 0 -> 1 -1.337157e-01 -2.100726e-01 -7.242105e-02 2.593360e-01 -3.398714e-01 -5.339513e-01 -1.840760e-01 6.591666e-01 < Transition dipole moment: 0 -> 2 -3.073792e-02 -4.928706e-02 -1.306564e+00 1.307855e+00 -7.812803e-02 -1.252752e-01 -3.320956e+00 3.324237e+00 < Transition dipole moment: 0 -> 3 1.624670e-01 1.296163e+00 -6.161899e-02 1.307758e+00 4.129500e-01 3.294518e+00 -1.566199e-01 3.323989e+00 < Transition dipole moment: 0 -> 4 -4.555011e-03 -4.979235e-02 -8.573914e-02 9.925335e-02 -1.157768e-02 -1.265596e-01 -2.179272e-01 2.522769e-01 < Transition dipole moment: 0 -> 5 -1.590171e-02 1.018169e-02 1.051096e-02 2.161045e-02 -4.041813e-02 2.587929e-02 2.671620e-02 5.492830e-02 < Transition dipole moment: 0 -> 6 1.812061e-02 5.291638e-03 7.166195e-03 2.019189e-02 4.605801e-02 1.345000e-02 1.821465e-02 5.132267e-02 < Transition dipole moment: 0 -> 7 1.637783e+00 -2.183094e-01 -4.614676e-02 1.652914e+00 4.162831e+00 -5.548873e-01 -1.172934e-01 4.201288e+00 < Transition dipole moment: 0 -> 8 1.833032e-02 -2.548888e-02 5.831538e-01 5.839984e-01 4.659104e-02 -6.478629e-02 1.482230e+00 1.484376e+00 < Transition dipole moment: 0 -> 9 2.930505e-02 1.108092e-01 6.341001e-01 6.443760e-01 7.448602e-02 2.816490e-01 1.611722e+00 1.637841e+00 < Transition dipole moment: 0 -> 10 -9.863360e-02 -7.836847e-01 5.965116e-02 7.921165e-01 -2.507016e-01 -1.991928e+00 1.516182e-01 2.013360e+00 < Transition dipole moment: 0 -> 11 2.079879e-02 3.472091e-01 -4.733740e-02 3.510379e-01 5.286526e-02 8.825178e-01 -1.203197e-01 8.922495e-01 < Transition dipole moment: 0 -> 12 9.132876e-03 4.693789e-02 3.982324e-01 4.010930e-01 2.321346e-02 1.193042e-01 1.012206e+00 1.019477e+00 < Transition dipole moment: 0 -> 13 7.467344e-04 7.852535e-03 -6.056599e-02 6.107748e-02 1.898010e-03 1.995916e-02 -1.539434e-01 1.552435e-01 < Transition dipole moment: 0 -> 14 -5.877237e-03 2.031916e-02 -8.193210e-03 2.268345e-02 -1.493845e-02 5.164617e-02 -2.082507e-02 5.765560e-02 < Transition dipole moment: 0 -> 15 -2.891570e-03 -1.988020e-04 9.727478e-03 1.015010e-02 -7.349640e-03 -5.053044e-04 2.472479e-02 2.579899e-02 < Transition dipole moment: 0 -> 16 7.797441e-03 -5.588553e-02 -9.824431e-02 1.132958e-01 1.981912e-02 -1.420469e-01 -2.497122e-01 2.879693e-01 < Transition dipole moment: 0 -> 17 1.566631e-02 -2.714136e-02 -6.098324e-01 6.106370e-01 3.981981e-02 -6.898646e-02 -1.550040e+00 1.552085e+00 < Transition dipole moment: 0 -> 18 3.687210e-02 -6.816157e-01 5.053721e-02 6.844805e-01 9.371956e-02 -1.732495e+00 1.284528e-01 1.739776e+00 < Transition dipole moment: 0 -> 19 -9.233652e-03 -4.023312e-02 -3.701096e-02 5.544164e-02 -2.346961e-02 -1.022624e-01 -9.407250e-02 1.409186e-01 < Transition dipole moment: 0 -> 20 -1.355375e-01 -1.748843e-02 -2.227211e-02 1.384641e-01 -3.445020e-01 -4.445117e-02 -5.661008e-02 3.519407e-01 < Transition dipole moment: 0 -> 21 3.680926e-01 9.568858e-02 1.497443e-02 3.806215e-01 9.355983e-01 2.432161e-01 3.806122e-02 9.674435e-01 < Transition dipole moment: 0 -> 22 -1.032950e-02 -6.827915e-03 -8.255036e-03 1.488169e-02 -2.625497e-02 -1.735483e-02 -2.098221e-02 3.782548e-02 < Transition dipole moment: 0 -> 23 -1.292907e-02 3.128356e-03 -2.502502e-03 1.353551e-02 -3.286243e-02 7.951489e-03 -6.360726e-03 3.440384e-02 < Transition dipole moment: 0 -> 24 -4.812063e-03 3.788869e-02 7.291599e-01 7.301594e-01 -1.223105e-02 9.630346e-02 1.853340e+00 1.855881e+00 < Transition dipole moment: 0 -> 25 -1.437146e-03 2.742435e-02 -7.450600e-02 7.940595e-02 -3.652862e-03 6.970576e-02 -1.893754e-01 2.018298e-01 < Transition dipole moment: 0 -> 26 -1.579666e-04 6.799688e-01 -9.086958e-03 6.800296e-01 -4.015111e-04 1.728309e+00 -2.309675e-02 1.728463e+00 < Transition dipole moment: 0 -> 27 -9.397279e-04 5.803254e-02 2.440405e-03 5.809143e-02 -2.388551e-03 1.475040e-01 6.202891e-03 1.476537e-01 < Transition dipole moment: 0 -> 28 -1.207049e-03 -2.445084e-02 3.032669e-02 3.897446e-02 -3.068012e-03 -6.214786e-02 7.708276e-02 9.906322e-02 < Transition dipole moment: 0 -> 29 3.589026e-03 -4.525806e-02 7.205495e-03 4.596838e-02 9.122397e-03 -1.150345e-01 1.831455e-02 1.168400e-01 < Transition dipole moment: 0 -> 30 1.443889e-03 -1.860035e-02 -3.000231e-02 3.532982e-02 3.670000e-03 -4.727739e-02 -7.625827e-02 8.979947e-02 < Transition dipole moment: 0 -> 31 5.080623e-02 -3.931659e-02 1.228595e-02 6.540652e-02 1.291366e-01 -9.993283e-02 3.122778e-02 1.662468e-01 < Transition dipole moment: 0 -> 32 2.581270e-02 -2.140012e-02 1.883885e-02 3.845988e-02 6.560934e-02 -5.439369e-02 4.788358e-02 9.775529e-02 < Transition dipole moment: 0 -> 33 -1.642929e-03 -3.442166e-02 8.591455e-02 9.256814e-02 -4.175910e-03 -8.749116e-02 2.183730e-01 2.352848e-01 < Transition dipole moment: 0 -> 34 4.454685e-03 1.483291e-01 -3.867604e-01 4.142523e-01 1.132268e-02 3.770151e-01 -9.830470e-01 1.052925e+00 < Transition dipole moment: 0 -> 35 -9.448477e-03 -4.004980e-01 -1.372229e-01 4.234596e-01 -2.401564e-02 -1.017965e+00 -3.487858e-01 1.076327e+00 < Transition dipole moment: 0 -> 36 -3.922836e-02 -8.607791e-04 -1.266933e-03 3.925825e-02 -9.970856e-02 -2.187883e-03 -3.220222e-03 9.978453e-02 < Transition dipole moment: 0 -> 37 1.133583e+00 -1.797229e-02 -3.854818e-04 1.133726e+00 2.881282e+00 -4.568102e-02 -9.797973e-04 2.881644e+00 < Transition dipole moment: 0 -> 38 -9.000856e-02 3.504512e-03 1.003703e-02 9.063423e-02 -2.287790e-01 8.907584e-03 2.551159e-02 2.303693e-01 < Transition dipole moment: 0 -> 39 -6.759603e-02 4.330825e-03 1.931461e-03 6.776215e-02 -1.718120e-01 1.100786e-02 4.909286e-03 1.722342e-01 < Transition dipole moment: 0 -> 40 -5.093711e-03 4.560140e-03 1.934585e-03 7.105166e-03 -1.294692e-02 1.159072e-02 4.917226e-03 1.805954e-02 < Transition dipole moment: 0 -> 41 1.999250e-02 -1.515325e-03 -7.302931e-02 7.573161e-02 5.081587e-02 -3.851572e-03 -1.856220e-01 1.924906e-01 < Transition dipole moment: 0 -> 42 6.253676e-02 -8.615177e-02 2.708126e-03 1.064909e-01 1.589526e-01 -2.189760e-01 6.883370e-03 2.706729e-01 < Transition dipole moment: 0 -> 43 1.151328e+00 -1.244592e-02 3.549535e-03 1.151401e+00 2.926385e+00 -3.163437e-02 9.022019e-03 2.926570e+00 < Transition dipole moment: 0 -> 44 1.803903e-02 3.355076e-04 -1.135090e-02 2.131577e-02 4.585064e-02 8.527754e-04 -2.885112e-02 5.417929e-02 < Transition dipole moment: 0 -> 45 -7.103707e-02 -3.194944e-02 -3.060477e-01 3.158041e-01 -1.805583e-01 -8.120738e-02 -7.778957e-01 8.026940e-01 < Transition dipole moment: 0 -> 46 -2.886568e-01 -2.793729e-01 3.254074e-02 4.030271e-01 -7.336925e-01 -7.100953e-01 8.271034e-02 1.024393e+00 < Transition dipole moment: 0 -> 47 -8.009710e-01 9.623649e-02 1.159352e-02 8.068149e-01 -2.035866e+00 2.446088e-01 2.946780e-02 2.050719e+00 < Transition dipole moment: 0 -> 48 -5.720680e-04 -6.386242e-03 -1.087836e-02 1.262735e-02 -1.454052e-03 -1.623221e-02 -2.765003e-02 3.209553e-02 < Transition dipole moment: 0 -> 49 -2.751230e-03 5.705260e-03 -4.732294e-03 7.906571e-03 -6.992930e-03 1.450133e-02 -1.202829e-02 2.009650e-02 > Transition dipole moment: 0 -> 1 -1.513623e-03 2.558680e-05 -1.546857e-06 1.513840e-03 -3.847248e-03 6.503516e-05 -3.931719e-06 3.847799e-03 > Transition dipole moment: 0 -> 2 -3.277850e-02 5.093320e-04 -2.593274e-04 3.278349e-02 -8.331467e-02 1.294593e-03 -6.591448e-04 8.332733e-02 > Transition dipole moment: 0 -> 3 -1.009504e-02 -8.874364e-05 -3.998340e-03 1.085838e-02 -2.565904e-02 -2.255639e-04 -1.016277e-02 2.759926e-02 > Transition dipole moment: 0 -> 4 -1.109161e+00 1.934882e-02 -4.657855e-03 1.109339e+00 -2.819206e+00 4.917980e-02 -1.183909e-02 2.819659e+00 > Transition dipole moment: 0 -> 5 4.468383e-02 -8.427509e-02 -1.324498e-01 1.632234e-01 1.135750e-01 -2.142060e-01 -3.366539e-01 4.148727e-01 > Transition dipole moment: 0 -> 6 3.989390e-02 -1.370643e-01 7.482087e-02 1.611717e-01 1.014002e-01 -3.483828e-01 1.901757e-01 4.096576e-01 > Transition dipole moment: 0 -> 7 -2.601460e-02 5.491680e-04 -1.323968e-03 2.605406e-02 -6.612254e-02 1.395846e-03 -3.365192e-03 6.622283e-02 > Transition dipole moment: 0 -> 8 -1.016896e-01 9.376286e-04 8.202544e-04 1.016973e-01 -2.584693e-01 2.383215e-03 2.084879e-03 2.584887e-01 > Transition dipole moment: 0 -> 9 3.747765e-02 1.157871e-04 -9.702527e-04 3.749038e-02 9.525869e-02 2.943014e-04 -2.466137e-03 9.529107e-02 > Transition dipole moment: 0 -> 10 1.149616e-03 -2.066987e-03 -9.936273e-03 1.021389e-02 2.922034e-03 -5.253758e-03 -2.525549e-02 2.596113e-02 > Transition dipole moment: 0 -> 11 4.696921e-03 -7.243209e-03 2.968178e-03 9.128813e-03 1.193839e-02 -1.841040e-02 7.544358e-03 2.320313e-02 > Transition dipole moment: 0 -> 12 -1.874917e-03 -2.459429e-03 -4.442982e-02 4.453732e-02 -4.765565e-03 -6.251246e-03 -1.129294e-01 1.132026e-01 > Transition dipole moment: 0 -> 13 1.312345e-01 6.619821e-01 -2.686417e-02 6.753995e-01 3.335648e-01 1.682591e+00 -6.828193e-02 1.716695e+00 > Transition dipole moment: 0 -> 14 3.253351e-03 6.077499e-02 -6.379719e-03 6.119546e-02 8.269194e-03 1.544747e-01 -1.621563e-02 1.555434e-01 > Transition dipole moment: 0 -> 15 -5.724719e-03 1.314761e-01 -2.803579e-03 1.316305e-01 -1.455079e-02 3.341790e-01 -7.125989e-03 3.345715e-01 > Transition dipole moment: 0 -> 16 2.051076e-02 -8.916101e-03 2.168122e-02 3.114905e-02 5.213317e-02 -2.266247e-02 5.510817e-02 7.917301e-02 > Transition dipole moment: 0 -> 17 -2.954774e-02 8.912083e-03 2.988719e-02 4.296205e-02 -7.510287e-02 2.265226e-02 7.596567e-02 1.091987e-01 > Transition dipole moment: 0 -> 18 1.067082e-02 -4.186579e-03 7.463011e-03 1.367810e-02 2.712253e-02 -1.064123e-02 1.896909e-02 3.476627e-02 > Transition dipole moment: 0 -> 19 1.256870e-02 -7.535589e-03 2.852973e-02 3.207339e-02 3.194645e-02 -1.915356e-02 7.251535e-02 8.152245e-02 > Transition dipole moment: 0 -> 20 -1.284675e-01 2.527781e-01 -9.938813e-02 3.004641e-01 -3.265320e-01 6.424979e-01 -2.526195e-01 7.637037e-01 > Transition dipole moment: 0 -> 21 -7.445658e-02 1.006137e-01 2.518465e-01 2.812357e-01 -1.892498e-01 2.557345e-01 6.401300e-01 7.148301e-01 > Transition dipole moment: 0 -> 22 4.361174e-01 -1.060279e-01 -8.364702e-03 4.488989e-01 1.108500e+00 -2.694961e-01 -2.126096e-02 1.140988e+00 > Transition dipole moment: 0 -> 23 1.702548e-03 -2.957266e-03 1.258600e-01 1.259062e-01 4.327446e-03 -7.516622e-03 3.199042e-01 3.200218e-01 > Transition dipole moment: 0 -> 24 -2.147090e-02 4.020133e-03 8.082909e-02 8.372875e-02 -5.457360e-02 1.021816e-02 2.054471e-01 2.128173e-01 > Transition dipole moment: 0 -> 25 1.282985e-02 -8.855477e-02 -4.869266e-03 8.961173e-02 3.261023e-02 -2.250838e-01 -1.237644e-02 2.277703e-01 > Transition dipole moment: 0 -> 26 2.940891e-01 -1.220169e-01 -9.773731e-03 3.185468e-01 7.475000e-01 -3.101362e-01 -2.484235e-02 8.096653e-01 > Transition dipole moment: 0 -> 27 6.666418e-02 1.930000e-02 1.929933e-03 6.942858e-02 1.694435e-01 4.905572e-02 4.905401e-03 1.764699e-01 > Transition dipole moment: 0 -> 28 4.140630e-03 -3.219368e-03 -8.172850e-02 8.189662e-02 1.052443e-02 -8.182818e-03 -2.077332e-01 2.081605e-01 > Transition dipole moment: 0 -> 29 3.146007e-01 -1.230698e-02 4.799488e-03 3.148779e-01 7.996353e-01 -3.128123e-02 1.219908e-02 8.003399e-01 > Transition dipole moment: 0 -> 30 3.394332e-02 -3.969859e-03 -5.044838e-03 3.454503e-02 8.627534e-02 -1.009038e-02 -1.282270e-02 8.780473e-02 > Transition dipole moment: 0 -> 31 3.195489e-02 -2.593862e-03 6.280650e-03 3.266940e-02 8.122125e-02 -6.592941e-03 1.596382e-02 8.303735e-02 > Transition dipole moment: 0 -> 32 -6.072359e-03 1.086476e-04 8.119265e-02 8.141948e-02 -1.543440e-02 2.761548e-04 2.063712e-01 2.069477e-01 > Transition dipole moment: 0 -> 33 6.722702e-02 -6.986691e-02 -6.039105e-04 9.695990e-02 1.708741e-01 -1.775840e-01 -1.534988e-03 2.464475e-01 > Transition dipole moment: 0 -> 34 -5.029185e-04 5.212382e-03 -1.224217e-01 1.225337e-01 -1.278291e-03 1.324855e-02 -3.111650e-01 3.114496e-01 > Transition dipole moment: 0 -> 35 1.898517e-02 3.778666e-02 2.257171e-02 4.793486e-02 4.825550e-02 9.604413e-02 5.737157e-02 1.218383e-01 > Transition dipole moment: 0 -> 36 -6.952073e-02 -2.875791e-02 4.433735e-03 7.536450e-02 -1.767041e-01 -7.309534e-02 1.126943e-02 1.915575e-01 > Transition dipole moment: 0 -> 37 1.876986e-02 6.910946e-03 1.495958e-02 2.497715e-02 4.770825e-02 1.756588e-02 3.802348e-02 6.348560e-02 > Transition dipole moment: 0 -> 38 -7.165318e-03 3.218461e-03 4.372571e-03 8.989975e-03 -1.821242e-02 8.180513e-03 1.111397e-02 2.285024e-02 > Transition dipole moment: 0 -> 39 -3.143124e-02 1.851682e-02 -1.605903e-04 3.648042e-02 -7.989025e-02 4.706508e-02 -4.081798e-04 9.272401e-02 > Transition dipole moment: 0 -> 40 -6.745022e-01 -5.104489e-02 7.220849e-03 6.764695e-01 -1.714414e+00 -1.297432e-01 1.835357e-02 1.719414e+00 > Transition dipole moment: 0 -> 41 1.794221e-02 -1.318196e-03 -2.068115e-01 2.075925e-01 4.560455e-02 -3.350521e-03 -5.256625e-01 5.276477e-01 > Transition dipole moment: 0 -> 42 -2.423099e-01 3.052518e-01 -6.878676e-04 3.897348e-01 -6.158905e-01 7.758729e-01 -1.748385e-03 9.906073e-01 > Transition dipole moment: 0 -> 43 3.938416e-01 -1.852120e-02 -5.355830e-03 3.943133e-01 1.001046e+00 -4.707621e-02 -1.361316e-02 1.002245e+00 > Transition dipole moment: 0 -> 44 -3.787427e-03 2.723343e-02 1.485664e-01 1.510893e-01 -9.626682e-03 6.922049e-02 3.776182e-01 3.840308e-01 > Transition dipole moment: 0 -> 45 -9.265072e-03 1.481941e-01 -3.760574e-02 1.531715e-01 -2.354947e-02 3.766718e-01 -9.558428e-02 3.893233e-01 > Transition dipole moment: 0 -> 46 1.393462e-02 1.521258e-02 5.043975e-01 5.048192e-01 3.541829e-02 3.866653e-02 1.282051e+00 1.283123e+00 > Transition dipole moment: 0 -> 47 -4.298630e-01 -3.876905e-02 2.818102e-03 4.316169e-01 -1.092603e+00 -9.854112e-02 7.162902e-03 1.097061e+00 > Transition dipole moment: 0 -> 48 1.127218e-02 -7.941422e-04 -1.481988e-01 1.486290e-01 2.865104e-02 -2.018508e-03 -3.766839e-01 3.777773e-01 > Transition dipole moment: 0 -> 49 -1.226867e-01 2.085569e-01 -2.361874e-03 2.419785e-01 -3.118387e-01 5.300989e-01 -6.003286e-03 6.150482e-01 < Core kinetic: 1.356307e-06 3.690729e-05 < Core repulsion: 2.185253e+01 5.946423e+02 > Core kinetic: 2.088166e-03 5.682234e-02 > Core repulsion: 2.184953e+01 5.945607e+02 < (inc. core rep.): -1.202047e+01 -3.270963e+02 < Total: -1.202047e+01 -3.270963e+02 < Error: -1.381869e-07 -3.760288e-06 > (inc. core rep.): 3.812190e+00 1.037358e+02 > Total: 3.814278e+00 1.037926e+02 > Error: 1.648040e-03 4.484581e-02 < Atom coordinates: 0 C 4.190874e-06 3.779228e-02 -2.719604e-07 2.217715e-06 1.999882e-02 -1.439153e-07 < Atom coordinates: 1 C 2.822868e+00 -2.834451e-02 3.779516e-03 1.493798e+00 -1.499927e-02 2.000034e-03 < Atom coordinates: 2 H -6.614174e-01 1.967409e+00 1.889012e-03 -3.500070e-01 1.041108e+00 9.996222e-04 < Atom coordinates: 3 H -6.956151e-01 -9.835981e-01 -1.738542e+00 -3.681036e-01 -5.204977e-01 -9.199968e-01 < Atom coordinates: 4 H -6.992069e-01 -9.841676e-01 1.703774e+00 -3.700043e-01 -5.207990e-01 9.015983e-01 < Atom coordinates: 5 H 3.499594e+00 9.826569e-01 -1.702077e+00 1.851905e+00 5.199997e-01 -9.007004e-01 < Atom coordinates: 6 H 3.458211e+00 9.902160e-01 1.719652e+00 1.830006e+00 5.239997e-01 9.100005e-01 < Atom coordinates: 7 H 3.514901e+00 -1.965514e+00 4.055315e-08 1.860006e+00 -1.040105e+00 2.145980e-08 > Atom coordinates: 0 C -1.222011e-06 3.779804e-02 -1.336058e-07 -6.466602e-07 2.000186e-02 -7.070113e-08 > Atom coordinates: 1 C 2.822898e+00 -2.834729e-02 3.779429e-03 1.493813e+00 -1.500074e-02 1.999988e-03 > Atom coordinates: 2 H -6.617529e-01 1.967820e+00 1.887868e-03 -3.501845e-01 1.041326e+00 9.990168e-04 > Atom coordinates: 3 H -6.959667e-01 -9.838281e-01 -1.738881e+00 -3.682897e-01 -5.206194e-01 -9.201761e-01 > Atom coordinates: 4 H -6.995633e-01 -9.844026e-01 1.704110e+00 -3.701930e-01 -5.209234e-01 9.017762e-01 > Atom coordinates: 5 H 3.499848e+00 9.829958e-01 -1.702642e+00 1.852040e+00 5.201790e-01 -9.009991e-01 > Atom coordinates: 6 H 3.458451e+00 9.905570e-01 1.720220e+00 1.830133e+00 5.241802e-01 9.103013e-01 > Atom coordinates: 7 H 3.515160e+00 -1.966176e+00 -5.903849e-07 1.860143e+00 -1.040455e+00 -3.124182e-07 < Atom momenta: 0 C 1.065190e-03 -5.691132e-04 -6.914075e-05 8.875555e-02 -4.742061e-02 -5.761063e-03 < Atom momenta: 1 C -1.153311e-03 3.515904e-04 1.631138e-05 -9.609816e-02 2.929581e-02 1.359124e-03 < Atom momenta: 2 H -2.814232e-04 3.214702e-04 -1.521322e-05 -2.344922e-02 2.678608e-02 -1.267622e-03 < Atom momenta: 3 H -1.470006e-04 9.399059e-05 1.305977e-04 -1.224863e-02 7.831642e-03 1.088189e-02 < Atom momenta: 4 H -1.746902e-04 3.852569e-05 -6.793894e-05 -1.455583e-02 3.210102e-03 -5.660923e-03 < Atom momenta: 5 H 2.122381e-04 -1.406628e-05 -1.740512e-05 1.768446e-02 -1.172054e-03 -1.450259e-03 < Atom momenta: 6 H 2.552340e-04 -1.150869e-05 2.192803e-05 2.126704e-02 -9.589462e-04 1.827124e-03 < Atom momenta: 7 H 2.237635e-04 -2.108887e-04 8.608928e-07 1.864480e-02 -1.757202e-02 7.173277e-05 > Atom momenta: 0 C -3.084000e-04 8.947051e-04 -3.385537e-05 -2.569702e-02 7.455013e-02 -2.820954e-03 > Atom momenta: 1 C 6.414934e-03 -3.550089e-04 -5.994579e-06 5.345159e-01 -2.958065e-02 -4.994904e-04 > Atom momenta: 2 H -7.435224e-03 9.090419e-03 -3.957883e-05 -6.195303e-01 7.574472e-01 -3.297854e-03 > Atom momenta: 3 H -7.643111e-03 -4.810022e-03 -7.095353e-03 -6.368522e-01 -4.007888e-01 -5.912110e-01 > Atom momenta: 4 H -7.774049e-03 -4.971475e-03 7.097413e-03 -6.477624e-01 -4.142417e-01 5.913826e-01 > Atom momenta: 5 H 5.620557e-03 7.209500e-03 -1.205011e-02 4.683255e-01 6.007221e-01 -1.004060e+00 > Atom momenta: 6 H 5.373330e-03 7.257829e-03 1.214008e-02 4.477256e-01 6.047491e-01 1.011556e+00 > Atom momenta: 7 H 5.751963e-03 -1.431595e-02 -1.260342e-05 4.792748e-01 -1.192857e+00 -1.050163e-03 < Energy of MO: 0 occ -1.296593e+00 -3.528237e+01 < Energy of MO: 1 occ -8.489827e-01 -2.310218e+01 < Energy of MO: 2 occ -5.677470e-01 -1.544931e+01 < Energy of MO: 3 occ -5.624188e-01 -1.530432e+01 < Energy of MO: 4 occ -4.997285e-01 -1.359841e+01 < Energy of MO: 5 occ -4.380984e-01 -1.192136e+01 < Energy of MO: 6 occ -4.317480e-01 -1.174856e+01 < Energy of MO: 7 unocc 1.407276e-01 3.829422e+00 < Energy of MO: 8 unocc 1.509291e-01 4.107022e+00 < Energy of MO: 9 unocc 1.615447e-01 4.395891e+00 < Energy of MO: 10 unocc 1.659129e-01 4.514756e+00 < Energy of MO: 11 unocc 1.793012e-01 4.879073e+00 < Energy of MO: 12 unocc 1.903699e-01 5.180269e+00 < Energy of MO: 13 unocc 1.963564e-01 5.343173e+00 > Energy of MO: 0 occ -3.524628e+00 -9.591077e+01 > Energy of MO: 1 occ -3.074288e+00 -8.365630e+01 > Energy of MO: 2 occ -2.774713e+00 -7.550438e+01 > Energy of MO: 3 occ -2.772853e+00 -7.545378e+01 > Energy of MO: 4 occ -2.678578e+00 -7.288841e+01 > Energy of MO: 5 occ -2.613329e+00 -7.111287e+01 > Energy of MO: 6 occ -2.552785e+00 -6.946537e+01 > Energy of MO: 7 unocc -2.489543e+00 -6.774444e+01 > Energy of MO: 8 unocc -2.455571e+00 -6.682001e+01 > Energy of MO: 9 unocc -2.453642e+00 -6.676753e+01 > Energy of MO: 10 unocc -2.402151e+00 -6.536639e+01 > Energy of MO: 11 unocc -2.052532e+00 -5.585269e+01 > Energy of MO: 12 unocc -1.983975e+00 -5.398713e+01 > Energy of MO: 13 unocc -1.964941e+00 -5.346920e+01 < Electronic energy(SCF): -1.229907e+01 -3.346774e+02 > Electronic energy(SCF): 3.853393e+00 1.048570e+02 < Core repulsion energy: 2.185245e+01 5.946402e+02 > Core repulsion energy: 2.184046e+01 5.943140e+02 < Total Dipole moment(SCF): -1.962932e-02 -3.371912e-02 -1.469213e-02 4.169110e-02 -4.989277e-02 -8.570546e-02 -3.734369e-02 1.059682e-01 > Total Dipole moment(SCF): 6.750989e+00 -1.680666e-01 -1.799740e-02 6.753104e+00 1.715931e+01 -4.271829e-01 -4.574484e-02 1.716468e+01 < Electronic Dipole moment(SCF): 8.046605e-03 -2.241064e-02 -5.543179e-04 2.381789e-02 2.045244e-02 -5.696219e-02 -1.408936e-03 6.053906e-02 > Electronic Dipole moment(SCF): 6.779437e+00 -1.566638e-01 -3.857966e-03 6.781248e+00 1.723161e+01 -3.981997e-01 -9.805973e-03 1.723622e+01 < Core Dipole moment: -2.767593e-02 -1.130847e-02 -1.413782e-02 3.307138e-02 -7.034521e-02 -2.874327e-02 -3.593475e-02 8.405909e-02 > Core Dipole moment: -2.844803e-02 -1.140285e-02 -1.413943e-02 3.375262e-02 -7.230769e-02 -2.898316e-02 -3.593886e-02 8.579061e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.698904e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.685629e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.258056e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.741111e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.820119e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.838201e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.849340e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.338510e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -7.630715e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.547220e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Excitation energies: 1 2.785955e-01 7.581029e+00 -6.391876e-01 (6 -> 9) < Excitation energies: 2 2.791892e-01 7.597184e+00 9.099833e-01 (6 -> 7) < Excitation energies: 3 2.837478e-01 7.721232e+00 9.016581e-01 (5 -> 7) < Excitation energies: 4 2.901079e-01 7.894302e+00 8.681948e-01 (6 -> 8) < Excitation energies: 5 2.945416e-01 8.014950e+00 8.256471e-01 (5 -> 8) < Excitation energies: 6 3.063565e-01 8.336451e+00 5.971271e-01 (5 -> 13) < Excitation energies: 7 3.213057e-01 8.743244e+00 9.390023e-01 (4 -> 7) < Excitation energies: 8 3.312448e-01 9.013702e+00 7.350255e-01 (6 -> 10) < Excitation energies: 9 3.371254e-01 9.173722e+00 7.242567e-01 (6 -> 11) < Excitation energies: 10 3.403770e-01 9.262204e+00 8.912991e-01 (5 -> 11) < Excitation energies: 11 3.507089e-01 9.543352e+00 6.573225e-01 (5 -> 10) < Excitation energies: 12 3.544670e-01 9.645615e+00 -6.197169e-01 (5 -> 9) < Excitation energies: 13 3.573174e-01 9.723180e+00 7.045491e-01 (5 -> 12) < Excitation energies: 14 3.660165e-01 9.959895e+00 6.200602e-01 (6 -> 12) < Excitation energies: 15 3.672441e-01 9.993300e+00 6.639043e-01 (6 -> 13) < Excitation energies: 16 3.991745e-01 1.086218e+01 9.032159e-01 (4 -> 8) < Excitation energies: 17 4.017447e-01 1.093212e+01 9.525156e-01 (4 -> 9) < Excitation energies: 18 4.075177e-01 1.108921e+01 9.358561e-01 (4 -> 10) < Excitation energies: 19 4.146052e-01 1.128207e+01 9.606296e-01 (4 -> 12) < Excitation energies: 20 4.178552e-01 1.137051e+01 8.654031e-01 (4 -> 13) < Excitation energies: 21 4.189959e-01 1.140155e+01 8.256693e-01 (4 -> 11) < Excitation energies: 22 4.282025e-01 1.165208e+01 8.721472e-01 (3 -> 7) < Excitation energies: 23 4.341280e-01 1.181332e+01 8.509336e-01 (2 -> 7) < Excitation energies: 24 4.744132e-01 1.290954e+01 8.918934e-01 (3 -> 8) < Excitation energies: 25 4.770075e-01 1.298014e+01 8.698569e-01 (3 -> 9) < Excitation energies: 26 4.806726e-01 1.307987e+01 8.767526e-01 (2 -> 8) < Excitation energies: 27 4.827428e-01 1.313620e+01 8.722425e-01 (3 -> 10) < Excitation energies: 28 4.852602e-01 1.320471e+01 8.754107e-01 (2 -> 9) < Excitation energies: 29 4.895332e-01 1.332098e+01 8.844653e-01 (2 -> 10) < Excitation energies: 30 4.944585e-01 1.345501e+01 -8.751217e-01 (3 -> 11) < Excitation energies: 31 4.970300e-01 1.352498e+01 7.246946e-01 (3 -> 12) < Excitation energies: 32 4.978495e-01 1.354728e+01 8.230401e-01 (2 -> 11) < Excitation energies: 33 5.073125e-01 1.380479e+01 -7.407293e-01 (2 -> 12) < Excitation energies: 34 5.152397e-01 1.402050e+01 7.102224e-01 (3 -> 13) < Excitation energies: 35 5.155246e-01 1.402825e+01 -7.852006e-01 (2 -> 13) < Excitation energies: 36 7.254023e-01 1.973936e+01 9.894185e-01 (1 -> 7) < Excitation energies: 37 7.454603e-01 2.028517e+01 9.789479e-01 (1 -> 8) < Excitation energies: 38 7.498451e-01 2.040449e+01 9.842724e-01 (1 -> 9) < Excitation energies: 39 7.531028e-01 2.049313e+01 9.709114e-01 (1 -> 10) < Excitation energies: 40 7.742337e-01 2.106814e+01 9.737296e-01 (1 -> 11) < Excitation energies: 41 7.770376e-01 2.114444e+01 9.848220e-01 (1 -> 12) < Excitation energies: 42 7.811180e-01 2.125547e+01 9.831526e-01 (1 -> 13) < Excitation energies: 43 1.131946e+00 3.080208e+01 9.018982e-01 (0 -> 7) < Excitation energies: 44 1.188850e+00 3.235051e+01 9.883730e-01 (0 -> 8) < Excitation energies: 45 1.193231e+00 3.246973e+01 9.914941e-01 (0 -> 9) < Excitation energies: 46 1.196976e+00 3.257162e+01 9.813553e-01 (0 -> 10) < Excitation energies: 47 1.206726e+00 3.283694e+01 9.124964e-01 (0 -> 11) < Excitation energies: 48 1.218154e+00 3.314792e+01 9.936664e-01 (0 -> 12) < Excitation energies: 49 1.223475e+00 3.329272e+01 9.936156e-01 (0 -> 13) > Excitation energies: 1 -5.241510e-02 -1.426299e+00 1.333425e-03 (6 -> 7) > Excitation energies: 2 -3.445763e-02 -9.376474e-01 2.916108e-02 (6 -> 7) > Excitation energies: 3 -1.911223e-02 -5.200745e-01 2.835788e-02 (6 -> 8) > Excitation energies: 4 2.713726e-02 7.384484e-01 9.775259e-01 (6 -> 7) > Excitation energies: 5 5.893592e-02 1.603741e+00 9.286713e-01 (6 -> 8) > Excitation energies: 6 6.004301e-02 1.633867e+00 9.289633e-01 (6 -> 9) > Excitation energies: 7 9.505207e-02 2.586519e+00 1.981507e-02 (6 -> 7) > Excitation energies: 8 9.776149e-02 2.660247e+00 7.628563e-02 (6 -> 7) > Excitation energies: 9 1.590064e-01 4.326818e+00 8.517849e-02 (6 -> 11) > Excitation energies: 10 2.087495e-01 5.680409e+00 4.689137e-02 (6 -> 8) > Excitation energies: 11 2.102940e-01 5.722436e+00 4.871532e-02 (6 -> 9) > Excitation energies: 12 2.126623e-01 5.786881e+00 1.807531e-01 (6 -> 10) > Excitation energies: 13 2.672780e-01 7.273062e+00 9.296599e-01 (5 -> 11) > Excitation energies: 14 2.802001e-01 7.624692e+00 7.885346e-02 (5 -> 11) > Excitation energies: 15 2.832130e-01 7.706679e+00 1.606050e-01 (5 -> 11) > Excitation energies: 16 3.159267e-01 8.596872e+00 7.119978e-02 (5 -> 12) > Excitation energies: 17 3.178004e-01 8.647857e+00 9.256882e-02 (5 -> 12) > Excitation energies: 18 3.178575e-01 8.649412e+00 2.960114e-02 (5 -> 12) > Excitation energies: 19 3.197335e-01 8.700462e+00 1.017292e-01 (5 -> 12) > Excitation energies: 20 3.218593e-01 8.758309e+00 6.440626e-01 (5 -> 13) > Excitation energies: 21 3.225277e-01 8.776496e+00 8.752483e-01 (5 -> 12) > Excitation energies: 22 3.481630e-01 9.474073e+00 4.837602e-01 (6 -> 11) > Excitation energies: 23 3.686018e-01 1.003025e+01 8.651233e-01 (6 -> 12) > Excitation energies: 24 3.693478e-01 1.005055e+01 3.114764e-01 (6 -> 12) > Excitation energies: 25 3.869358e-01 1.052914e+01 8.888578e-01 (6 -> 13) > Excitation energies: 26 4.212949e-01 1.146411e+01 6.020928e-01 (6 -> 11) > Excitation energies: 27 5.119170e-01 1.393008e+01 2.762875e-01 (4 -> 11) > Excitation energies: 28 5.552142e-01 1.510827e+01 1.436941e-01 (4 -> 10) > Excitation energies: 29 5.780288e-01 1.572909e+01 9.248287e-01 (4 -> 11) > Excitation energies: 30 5.855686e-01 1.593426e+01 8.951296e-02 (4 -> 11) > Excitation energies: 31 5.864728e-01 1.595886e+01 8.495201e-02 (4 -> 11) > Excitation energies: 32 6.191385e-01 1.684775e+01 9.264516e-01 (4 -> 12) > Excitation energies: 33 6.359158e-01 1.730429e+01 9.292998e-01 (4 -> 13) > Excitation energies: 34 7.136145e-01 1.941859e+01 7.516750e-01 (3 -> 11) > Excitation energies: 35 7.189601e-01 1.956406e+01 7.505309e-01 (2 -> 11) > Excitation energies: 36 7.838538e-01 2.132992e+01 8.048887e-01 (3 -> 12) > Excitation energies: 37 7.874411e-01 2.142753e+01 8.038534e-01 (2 -> 12) > Excitation energies: 38 8.009470e-01 2.179505e+01 7.454764e-01 (3 -> 13) > Excitation energies: 39 8.065842e-01 2.194845e+01 7.441548e-01 (2 -> 13) > Excitation energies: 40 9.002849e-01 2.449819e+01 9.454574e-01 (1 -> 11) > Excitation energies: 41 9.345460e-01 2.543049e+01 9.473968e-01 (1 -> 12) > Excitation energies: 42 9.521788e-01 2.591031e+01 9.351087e-01 (1 -> 13) > Excitation energies: 43 1.008525e+00 2.744357e+01 9.742436e-01 (0 -> 7) > Excitation energies: 44 1.052568e+00 2.864208e+01 9.927870e-01 (0 -> 8) > Excitation energies: 45 1.054261e+00 2.868813e+01 9.950136e-01 (0 -> 9) > Excitation energies: 46 1.077941e+00 2.933251e+01 9.837507e-01 (0 -> 10) > Excitation energies: 47 1.425151e+00 3.878064e+01 9.858553e-01 (0 -> 11) > Excitation energies: 48 1.482926e+00 4.035279e+01 9.791681e-01 (0 -> 12) > Excitation energies: 49 1.501137e+00 4.084834e+01 9.780557e-01 (0 -> 13) < Total dipole moment: 0 -1.962932e-02 -3.371912e-02 -1.469213e-02 4.169110e-02 -4.989277e-02 -8.570546e-02 -3.734369e-02 1.059682e-01 < Total dipole moment: 1 -1.962136e-02 -2.160715e-02 3.903367e-03 2.944661e-02 -4.987254e-02 -5.491990e-02 9.921370e-03 7.484584e-02 < Total dipole moment: 2 -7.416205e-03 -3.603967e-02 -1.060212e-02 3.829181e-02 -1.885012e-02 -9.160371e-02 -2.694792e-02 9.732809e-02 < Total dipole moment: 3 -6.832809e-02 -3.945632e-02 -2.064738e-02 8.155884e-02 -1.736727e-01 -1.002880e-01 -5.248042e-02 2.073019e-01 < Total dipole moment: 4 4.241697e-02 -6.018396e-02 -3.955010e-02 8.357941e-02 1.078132e-01 -1.529724e-01 -1.005263e-01 2.124377e-01 < Total dipole moment: 5 -2.868062e-03 -5.845470e-02 -4.281843e-02 7.251618e-02 -7.289887e-03 -1.485771e-01 -1.088336e-01 1.843178e-01 < Total dipole moment: 6 4.738553e-03 -2.532518e-02 -1.310219e-02 2.890477e-02 1.204420e-02 -6.437019e-02 -3.330245e-02 7.346862e-02 < Total dipole moment: 7 -6.497349e-02 -5.241227e-02 -2.664711e-02 8.762801e-02 -1.651462e-01 -1.332187e-01 -6.773021e-02 2.227282e-01 < Total dipole moment: 8 2.791074e-02 -9.088612e-03 -4.555963e-03 2.970469e-02 7.094203e-02 -2.310095e-02 -1.158010e-02 7.550181e-02 < Total dipole moment: 9 -1.547371e-02 -3.278231e-02 6.238611e-03 3.678364e-02 -3.933025e-02 -8.332435e-02 1.585697e-02 9.349470e-02 < Total dipole moment: 10 -3.108293e-02 -3.284980e-02 -1.594778e-02 4.795403e-02 -7.900494e-02 -8.349587e-02 -4.053523e-02 1.218870e-01 < Total dipole moment: 11 -1.976909e-02 -1.387179e-02 2.835685e-03 2.431634e-02 -5.024803e-02 -3.525857e-02 7.207593e-03 6.180600e-02 < Total dipole moment: 12 -1.770566e-02 -2.060767e-02 7.406077e-03 2.816054e-02 -4.500330e-02 -5.237948e-02 1.882437e-02 7.157698e-02 < Total dipole moment: 13 2.141263e-02 -1.053038e-02 1.855758e-03 2.393394e-02 5.442549e-02 -2.676555e-02 4.716868e-03 6.083402e-02 < Total dipole moment: 14 2.364260e-02 -1.964524e-02 -8.884682e-03 3.199758e-02 6.009350e-02 -4.993323e-02 -2.258261e-02 8.132976e-02 < Total dipole moment: 15 2.885374e-02 -1.749114e-02 -4.343915e-03 3.401982e-02 7.333891e-02 -4.445804e-02 -1.104113e-02 8.646977e-02 < Total dipole moment: 16 1.391514e-03 -7.598302e-02 -5.739554e-02 9.523447e-02 3.536876e-03 -1.931296e-01 -1.458849e-01 2.420619e-01 < Total dipole moment: 17 -9.293305e-02 -5.485243e-02 1.629425e-02 1.091368e-01 -2.362123e-01 -1.394210e-01 4.141585e-02 2.773982e-01 < Total dipole moment: 18 6.373803e-03 -8.397044e-03 -3.003101e-02 3.182762e-02 1.620059e-02 -2.134316e-02 -7.633123e-02 8.089775e-02 < Total dipole moment: 19 3.450549e-02 -2.585557e-02 -8.549418e-03 4.395716e-02 8.770423e-02 -6.571831e-02 -2.173046e-02 1.117280e-01 < Total dipole moment: 20 -3.435152e-02 -3.001712e-02 -1.712301e-02 4.872630e-02 -8.731287e-02 -7.629592e-02 -4.352236e-02 1.238499e-01 < Total dipole moment: 21 -2.881567e-02 -4.028229e-02 -1.703142e-02 5.237438e-02 -7.324215e-02 -1.023874e-01 -4.328955e-02 1.331224e-01 < Total dipole moment: 22 -9.890021e-02 -5.765440e-02 -1.463735e-02 1.154103e-01 -2.513793e-01 -1.465429e-01 -3.720443e-02 2.933437e-01 < Total dipole moment: 23 -5.246897e-02 -2.937630e-02 -2.791436e-02 6.629608e-02 -1.333628e-01 -7.466711e-02 -7.095124e-02 1.685079e-01 < Total dipole moment: 24 -3.376657e-02 -8.240113e-02 -4.700226e-02 1.006943e-01 -8.582609e-02 -2.094428e-01 -1.194678e-01 2.559394e-01 < Total dipole moment: 25 -1.037274e-01 -5.074760e-02 2.068277e-02 1.173135e-01 -2.636487e-01 -1.289876e-01 5.257038e-02 2.981813e-01 < Total dipole moment: 26 -1.880115e-03 -5.881580e-02 -5.763313e-02 8.236754e-02 -4.778777e-03 -1.494949e-01 -1.464888e-01 2.093574e-01 < Total dipole moment: 27 -3.655824e-02 -1.679966e-02 -1.541376e-02 4.308500e-02 -9.292179e-02 -4.270049e-02 -3.917787e-02 1.095112e-01 < Total dipole moment: 28 -7.669342e-02 -3.157958e-02 9.249021e-03 8.345475e-02 -1.949353e-01 -8.026731e-02 2.350867e-02 2.121209e-01 < Total dipole moment: 29 -5.289646e-03 6.611514e-03 -2.609660e-02 2.743584e-02 -1.344494e-02 1.680480e-02 -6.633096e-02 6.973496e-02 < Total dipole moment: 30 -7.135467e-02 -5.249831e-02 -9.048375e-03 8.904737e-02 -1.813655e-01 -1.334374e-01 -2.299868e-02 2.263359e-01 < Total dipole moment: 31 -1.562247e-02 -2.687040e-02 -7.038711e-03 3.186884e-02 -3.970835e-02 -6.829775e-02 -1.789062e-02 8.100254e-02 < Total dipole moment: 32 -2.335910e-02 -2.739228e-02 -2.181231e-02 4.209230e-02 -5.937293e-02 -6.962425e-02 -5.544137e-02 1.069880e-01 < Total dipole moment: 33 -8.715653e-03 -1.578377e-02 -7.498319e-03 1.952728e-02 -2.215298e-02 -4.011834e-02 -1.905883e-02 4.963341e-02 < Total dipole moment: 34 -2.961897e-02 -2.217110e-02 -8.559539e-03 3.797508e-02 -7.528394e-02 -5.635333e-02 -2.175618e-02 9.652306e-02 < Total dipole moment: 35 -2.120058e-02 -1.305521e-02 -1.387522e-02 2.850307e-02 -5.388651e-02 -3.318304e-02 -3.526730e-02 7.244759e-02 < Total dipole moment: 36 -3.986665e-02 -5.026230e-02 -2.312031e-02 6.819235e-02 -1.013309e-01 -1.277540e-01 -5.876598e-02 1.733277e-01 < Total dipole moment: 37 3.102133e-02 -8.312828e-02 -6.254097e-02 1.085542e-01 7.884838e-02 -2.112911e-01 -1.589633e-01 2.759172e-01 < Total dipole moment: 38 -6.980718e-02 -5.164395e-02 2.317503e-02 8.987336e-02 -1.774322e-01 -1.312659e-01 5.890506e-02 2.284353e-01 < Total dipole moment: 39 4.000201e-02 -1.408219e-03 -2.604313e-02 4.775342e-02 1.016750e-01 -3.579336e-03 -6.619506e-02 1.213771e-01 < Total dipole moment: 40 3.934684e-03 -4.049262e-02 -1.358550e-02 4.289172e-02 1.000097e-02 -1.029220e-01 -3.453091e-02 1.090199e-01 < Total dipole moment: 41 6.907636e-02 -2.018519e-02 -3.052186e-03 7.202986e-02 1.755746e-01 -5.130564e-02 -7.757885e-03 1.830817e-01 < Total dipole moment: 42 -4.473344e-03 -2.314676e-02 -1.090578e-02 2.597536e-02 -1.137011e-02 -5.883320e-02 -2.771974e-02 6.602279e-02 < Total dipole moment: 43 -8.594439e-02 -7.423677e-02 -3.349564e-02 1.184039e-01 -2.184489e-01 -1.886911e-01 -8.513744e-02 3.009529e-01 < Total dipole moment: 44 -2.017452e-02 -1.100619e-01 -7.567635e-02 1.350834e-01 -5.127852e-02 -2.797494e-01 -1.923501e-01 3.433479e-01 < Total dipole moment: 45 -1.242431e-01 -7.820964e-02 1.160481e-02 1.472677e-01 -3.157945e-01 -1.987891e-01 2.949650e-02 3.743171e-01 < Total dipole moment: 46 -1.216395e-02 -2.702618e-02 -3.883816e-02 4.885467e-02 -3.091768e-02 -6.869371e-02 -9.871679e-02 1.241762e-01 < Total dipole moment: 47 -5.596482e-02 -6.897299e-02 -2.694907e-02 9.282019e-02 -1.422484e-01 -1.753119e-01 -6.849773e-02 2.359254e-01 < Total dipole moment: 48 1.819280e-02 -4.589107e-02 -1.531905e-02 5.168792e-02 4.624149e-02 -1.166435e-01 -3.893715e-02 1.313776e-01 < Total dipole moment: 49 -5.758261e-02 -4.933704e-02 -2.271873e-02 7.915833e-02 -1.463604e-01 -1.254023e-01 -5.774527e-02 2.012005e-01 > Total dipole moment: 0 6.750989e+00 -1.680666e-01 -1.799740e-02 6.753104e+00 1.715931e+01 -4.271829e-01 -4.574484e-02 1.716468e+01 > Total dipole moment: 1 6.750991e+00 -1.680667e-01 -1.799739e-02 6.753106e+00 1.715931e+01 -4.271829e-01 -4.574482e-02 1.716469e+01 > Total dipole moment: 2 6.751949e+00 -1.680784e-01 -1.799360e-02 6.754065e+00 1.716175e+01 -4.272127e-01 -4.573519e-02 1.716712e+01 > Total dipole moment: 3 6.752019e+00 -1.680938e-01 -1.800299e-02 6.754135e+00 1.716192e+01 -4.272520e-01 -4.575904e-02 1.716730e+01 > Total dipole moment: 4 7.826852e+00 -1.811641e-01 -1.371590e-02 7.828960e+00 1.989388e+01 -4.604733e-01 -3.486234e-02 1.989924e+01 > Total dipole moment: 5 7.888133e+00 -2.001286e-01 -2.469194e-02 7.890710e+00 2.004964e+01 -5.086763e-01 -6.276067e-02 2.005619e+01 > Total dipole moment: 6 7.882566e+00 -2.008516e-01 -2.073861e-02 7.885152e+00 2.003549e+01 -5.105140e-01 -5.271231e-02 2.004206e+01 > Total dipole moment: 7 6.751459e+00 -1.680939e-01 -1.799777e-02 6.753576e+00 1.716050e+01 -4.272521e-01 -4.574577e-02 1.716588e+01 > Total dipole moment: 8 6.757540e+00 -1.684728e-01 -1.799429e-02 6.759664e+00 1.717596e+01 -4.282153e-01 -4.573693e-02 1.718135e+01 > Total dipole moment: 9 6.747174e+00 -1.709227e-01 -1.820262e-02 6.749363e+00 1.714961e+01 -4.344423e-01 -4.626646e-02 1.715517e+01 > Total dipole moment: 10 6.753741e+00 -1.681584e-01 -1.801799e-02 6.755858e+00 1.716630e+01 -4.274161e-01 -4.579718e-02 1.717168e+01 > Total dipole moment: 11 6.754054e+00 -1.681676e-01 -1.800290e-02 6.756171e+00 1.716710e+01 -4.274394e-01 -4.575881e-02 1.717248e+01 > Total dipole moment: 12 6.717639e+00 -1.758612e-01 -1.955344e-02 6.719969e+00 1.707454e+01 -4.469946e-01 -4.969990e-02 1.708046e+01 > Total dipole moment: 13 6.635360e+00 -5.291973e-01 -3.938793e-02 6.656546e+00 1.686541e+01 -1.345086e+00 -1.001142e-01 1.691926e+01 > Total dipole moment: 14 6.750215e+00 -1.705012e-01 -1.815064e-02 6.752392e+00 1.715734e+01 -4.333708e-01 -4.613432e-02 1.716287e+01 > Total dipole moment: 15 6.749272e+00 -1.765583e-01 -1.860467e-02 6.751606e+00 1.715494e+01 -4.487665e-01 -4.728836e-02 1.716087e+01 > Total dipole moment: 16 6.753502e+00 -1.705654e-01 -1.798503e-02 6.755679e+00 1.716569e+01 -4.335340e-01 -4.571339e-02 1.717123e+01 > Total dipole moment: 17 6.754142e+00 -1.720569e-01 -1.797789e-02 6.756357e+00 1.716732e+01 -4.373251e-01 -4.569526e-02 1.717295e+01 > Total dipole moment: 18 6.752378e+00 -1.683194e-01 -1.799936e-02 6.754500e+00 1.716284e+01 -4.278254e-01 -4.574982e-02 1.716823e+01 > Total dipole moment: 19 6.754501e+00 -1.734106e-01 -1.796840e-02 6.756751e+00 1.716823e+01 -4.407658e-01 -4.567113e-02 1.717395e+01 > Total dipole moment: 20 6.579564e+00 7.069440e-02 -2.369299e-02 6.579986e+00 1.672359e+01 1.796873e-01 -6.022158e-02 1.672466e+01 > Total dipole moment: 21 6.876978e+00 -5.675404e-01 -1.655606e-02 6.900377e+00 1.747954e+01 -1.442544e+00 -4.208132e-02 1.753901e+01 > Total dipole moment: 22 6.611075e+00 -1.452519e-01 -2.377030e-02 6.612713e+00 1.680368e+01 -3.691937e-01 -6.041808e-02 1.680784e+01 > Total dipole moment: 23 6.560977e+00 -6.339077e-01 -1.838452e-02 6.591555e+00 1.667634e+01 -1.611233e+00 -4.672879e-02 1.675407e+01 > Total dipole moment: 24 6.721844e+00 -2.264857e-01 -1.834340e-02 6.725683e+00 1.708523e+01 -5.756694e-01 -4.662428e-02 1.709499e+01 > Total dipole moment: 25 6.445553e+00 7.573106e-01 -1.177699e-02 6.489901e+00 1.638296e+01 1.924892e+00 -2.993413e-02 1.649569e+01 > Total dipole moment: 26 6.317349e+00 -1.778951e-01 -3.302862e-02 6.319940e+00 1.605710e+01 -4.521644e-01 -8.395040e-02 1.606369e+01 > Total dipole moment: 27 6.655811e+00 -2.033292e-01 -2.048092e-02 6.658947e+00 1.691739e+01 -5.168113e-01 -5.205733e-02 1.692536e+01 > Total dipole moment: 28 6.698353e+00 -1.899648e-01 -1.898693e-02 6.701074e+00 1.702552e+01 -4.828423e-01 -4.825997e-02 1.703243e+01 > Total dipole moment: 29 5.723016e+00 -5.266817e-01 -4.119909e-02 5.747347e+00 1.454646e+01 -1.338692e+00 -1.047177e-01 1.460830e+01 > Total dipole moment: 30 6.741493e+00 -1.716155e-01 -1.822921e-02 6.743702e+00 1.713517e+01 -4.362032e-01 -4.633405e-02 1.714078e+01 > Total dipole moment: 31 6.742619e+00 -1.711601e-01 -1.820638e-02 6.744816e+00 1.713803e+01 -4.350456e-01 -4.627602e-02 1.714362e+01 > Total dipole moment: 32 6.055446e+00 -6.549959e-01 -1.670526e-02 6.090790e+00 1.539141e+01 -1.664834e+00 -4.246053e-02 1.548125e+01 > Total dipole moment: 33 5.920995e+00 7.360408e-01 -1.055857e-02 5.966578e+00 1.504967e+01 1.870830e+00 -2.683722e-02 1.516553e+01 > Total dipole moment: 34 5.370665e+00 -5.839674e-01 -4.328471e-02 5.402493e+00 1.365087e+01 -1.484297e+00 -1.100188e-01 1.373177e+01 > Total dipole moment: 35 5.377776e+00 -5.841459e-01 -4.285998e-02 5.409579e+00 1.366895e+01 -1.484751e+00 -1.089392e-01 1.374978e+01 > Total dipole moment: 36 5.774340e+00 -6.747090e-01 -1.515650e-02 5.813645e+00 1.467691e+01 -1.714939e+00 -3.852399e-02 1.477681e+01 > Total dipole moment: 37 5.781521e+00 -6.767374e-01 -1.407709e-02 5.821010e+00 1.469516e+01 -1.720095e+00 -3.578040e-02 1.479553e+01 > Total dipole moment: 38 5.642239e+00 8.110005e-01 -8.079598e-03 5.700233e+00 1.434115e+01 2.061358e+00 -2.053629e-02 1.448855e+01 > Total dipole moment: 39 5.650682e+00 8.113381e-01 -7.678570e-03 5.708637e+00 1.436260e+01 2.062216e+00 -1.951698e-02 1.450991e+01 > Total dipole moment: 40 6.088385e+00 -5.539650e-01 -4.106823e-02 6.113673e+00 1.547513e+01 -1.408039e+00 -1.043851e-01 1.553941e+01 > Total dipole moment: 41 6.415945e+00 -6.682932e-01 -1.513822e-02 6.450674e+00 1.630771e+01 -1.698632e+00 -3.847753e-02 1.639598e+01 > Total dipole moment: 42 6.295058e+00 7.309939e-01 -9.197874e-03 6.337365e+00 1.600044e+01 1.858002e+00 -2.337867e-02 1.610798e+01 > Total dipole moment: 43 7.403763e+00 -1.742354e-01 -1.092370e-02 7.405821e+00 1.881849e+01 -4.428623e-01 -2.776527e-02 1.882372e+01 > Total dipole moment: 44 7.468282e+00 -1.856453e-01 -2.166098e-02 7.470621e+00 1.898248e+01 -4.718634e-01 -5.505673e-02 1.898843e+01 > Total dipole moment: 45 7.467921e+00 -1.866562e-01 -1.633380e-02 7.470271e+00 1.898157e+01 -4.744329e-01 -4.151639e-02 1.898754e+01 > Total dipole moment: 46 5.354537e+00 -3.322223e-01 -6.128147e-02 5.365183e+00 1.360988e+01 -8.444251e-01 -1.557620e-01 1.363694e+01 > Total dipole moment: 47 5.720555e+00 -5.924861e-01 -4.340599e-02 5.751319e+00 1.454020e+01 -1.505950e+00 -1.103271e-01 1.461840e+01 > Total dipole moment: 48 6.124520e+00 -6.868730e-01 -1.498521e-02 6.162934e+00 1.556698e+01 -1.745857e+00 -3.808862e-02 1.566462e+01 > Total dipole moment: 49 5.995199e+00 8.004157e-01 -8.292221e-03 6.048400e+00 1.523828e+01 2.034454e+00 -2.107673e-02 1.537350e+01 < Electronic dipole moment: 0 8.046605e-03 -2.241064e-02 -5.543179e-04 2.381789e-02 2.045244e-02 -5.696219e-02 -1.408936e-03 6.053906e-02 < Electronic dipole moment: 1 8.054566e-03 -1.029867e-02 1.804118e-02 2.228055e-02 2.047267e-02 -2.617662e-02 4.585612e-02 5.663153e-02 < Electronic dipole moment: 2 2.025972e-02 -2.473119e-02 3.535692e-03 3.216504e-02 5.149509e-02 -6.286044e-02 8.986835e-03 8.175538e-02 < Electronic dipole moment: 3 -4.065216e-02 -2.814785e-02 -6.509565e-03 4.987258e-02 -1.033275e-01 -7.154471e-02 -1.654567e-02 1.267635e-01 < Electronic dipole moment: 4 7.009290e-02 -4.887549e-02 -2.541228e-02 8.914938e-02 1.781584e-01 -1.242291e-01 -6.459159e-02 2.265952e-01 < Electronic dipole moment: 5 2.480787e-02 -4.714623e-02 -2.868062e-02 6.050434e-02 6.305532e-02 -1.198338e-01 -7.289887e-02 1.537867e-01 < Electronic dipole moment: 6 3.241448e-02 -1.401670e-02 1.035626e-03 3.533043e-02 8.238941e-02 -3.562692e-02 2.632299e-03 8.980101e-02 < Electronic dipole moment: 7 -3.729756e-02 -4.110380e-02 -1.250929e-02 5.689563e-02 -9.480096e-02 -1.044754e-01 -3.179546e-02 1.446143e-01 < Electronic dipole moment: 8 5.558666e-02 2.219860e-03 9.581854e-03 5.645013e-02 1.412872e-01 5.642322e-03 2.435465e-02 1.434819e-01 < Electronic dipole moment: 9 1.220222e-02 -2.147384e-02 2.037643e-02 3.201904e-02 3.101496e-02 -5.458107e-02 5.179172e-02 8.138430e-02 < Electronic dipole moment: 10 -3.406998e-03 -2.154133e-02 -1.809968e-03 2.188407e-02 -8.659726e-03 -5.475260e-02 -4.600480e-03 5.562376e-02 < Electronic dipole moment: 11 7.906837e-03 -2.563316e-03 1.697350e-02 1.889943e-02 2.009718e-02 -6.515300e-03 4.314234e-02 4.803756e-02 < Electronic dipole moment: 12 9.970272e-03 -9.299197e-03 2.154389e-02 2.549550e-02 2.534191e-02 -2.363620e-02 5.475913e-02 6.480312e-02 < Electronic dipole moment: 13 4.908856e-02 7.780967e-04 1.599357e-02 5.163416e-02 1.247707e-01 1.977725e-03 4.065162e-02 1.312410e-01 < Electronic dipole moment: 14 5.131853e-02 -8.336769e-03 5.253134e-03 5.225599e-02 1.304387e-01 -2.118996e-02 1.335214e-02 1.328215e-01 < Electronic dipole moment: 15 5.652967e-02 -6.182664e-03 9.793901e-03 5.770398e-02 1.436841e-01 -1.571477e-02 2.489362e-02 1.466689e-01 < Electronic dipole moment: 16 2.906744e-02 -6.467455e-02 -4.325772e-02 8.305988e-02 7.388209e-02 -1.643863e-01 -1.099502e-01 2.111172e-01 < Electronic dipole moment: 17 -6.525712e-02 -4.354395e-02 3.043206e-02 8.414676e-02 -1.658671e-01 -1.106777e-01 7.735060e-02 2.138798e-01 < Electronic dipole moment: 18 3.404973e-02 2.911428e-03 -1.589319e-02 3.768891e-02 8.654580e-02 7.400114e-03 -4.039647e-02 9.579568e-02 < Electronic dipole moment: 19 6.218142e-02 -1.454710e-02 5.588399e-03 6.410443e-02 1.580494e-01 -3.697504e-02 1.420430e-02 1.629372e-01 < Electronic dipole moment: 20 -6.675591e-03 -1.870865e-02 -2.985195e-03 2.008702e-02 -1.696766e-02 -4.755265e-02 -7.587611e-03 5.105612e-02 < Electronic dipole moment: 21 -1.139742e-03 -2.897382e-02 -2.893600e-03 2.914025e-02 -2.896936e-03 -7.364412e-02 -7.354799e-03 7.406715e-02 < Electronic dipole moment: 22 -7.122428e-02 -4.634592e-02 -4.995290e-04 8.497701e-02 -1.810341e-01 -1.177996e-01 -1.269676e-03 2.159901e-01 < Electronic dipole moment: 23 -2.479304e-02 -1.806782e-02 -1.377654e-02 3.362936e-02 -6.301763e-02 -4.592384e-02 -3.501648e-02 8.547733e-02 < Electronic dipole moment: 24 -6.090645e-03 -7.109266e-02 -3.286444e-02 7.855784e-02 -1.548088e-02 -1.806996e-01 -8.353309e-02 1.996741e-01 < Electronic dipole moment: 25 -7.605145e-02 -3.943913e-02 3.482059e-02 9.247562e-02 -1.933035e-01 -1.002443e-01 8.850513e-02 2.350496e-01 < Electronic dipole moment: 26 2.579581e-02 -4.750733e-02 -4.349532e-02 6.938453e-02 6.556643e-02 -1.207516e-01 -1.105541e-01 1.763579e-01 < Electronic dipole moment: 27 -8.882307e-03 -5.491190e-03 -1.275939e-03 1.052029e-02 -2.257658e-02 -1.395722e-02 -3.243115e-03 2.673992e-02 < Electronic dipole moment: 28 -4.901749e-02 -2.027111e-02 2.338684e-02 5.797048e-02 -1.245901e-01 -5.152403e-02 5.944342e-02 1.473463e-01 < Electronic dipole moment: 29 2.238628e-02 1.791999e-02 -1.195879e-02 3.106902e-02 5.690027e-02 4.554807e-02 -3.039621e-02 7.896959e-02 < Electronic dipole moment: 30 -4.367874e-02 -4.118984e-02 5.089442e-03 6.025228e-02 -1.110203e-01 -1.046942e-01 1.293607e-02 1.531461e-01 < Electronic dipole moment: 31 1.205346e-02 -1.556193e-02 7.099106e-03 2.092503e-02 3.063686e-02 -3.955448e-02 1.804413e-02 5.318613e-02 < Electronic dipole moment: 32 4.316825e-03 -1.608381e-02 -7.674491e-03 1.833635e-02 1.097228e-02 -4.088097e-02 -1.950661e-02 4.660636e-02 < Electronic dipole moment: 33 1.896028e-02 -4.475295e-03 6.639497e-03 2.058162e-02 4.819223e-02 -1.137507e-02 1.687592e-02 5.231328e-02 < Electronic dipole moment: 34 -1.943045e-03 -1.086263e-02 5.578277e-03 1.236484e-02 -4.938729e-03 -2.761005e-02 1.417857e-02 3.142830e-02 < Electronic dipole moment: 35 6.475349e-03 -1.746738e-03 2.625943e-04 6.711944e-03 1.645870e-02 -4.439767e-03 6.674483e-04 1.706006e-02 < Electronic dipole moment: 36 -1.219072e-02 -3.895382e-02 -8.982495e-03 4.179353e-02 -3.098573e-02 -9.901076e-02 -2.283123e-02 1.062286e-01 < Electronic dipole moment: 37 5.869726e-02 -7.181981e-02 -4.840316e-02 1.046247e-01 1.491936e-01 -1.825478e-01 -1.230286e-01 2.659294e-01 < Electronic dipole moment: 38 -4.213125e-02 -4.033548e-02 3.731285e-02 6.924046e-02 -1.070870e-01 -1.025226e-01 9.483981e-02 1.759917e-01 < Electronic dipole moment: 39 6.767794e-02 9.900253e-03 -1.190532e-02 6.942662e-02 1.720202e-01 2.516394e-02 -3.026031e-02 1.764649e-01 < Electronic dipole moment: 40 3.161061e-02 -2.918415e-02 5.523139e-04 4.302616e-02 8.034618e-02 -7.417871e-02 1.403842e-03 1.093616e-01 < Electronic dipole moment: 41 9.675229e-02 -8.876714e-03 1.108563e-02 9.778902e-02 2.459198e-01 -2.256236e-02 2.817687e-02 2.485550e-01 < Electronic dipole moment: 42 2.320259e-02 -1.183828e-02 3.232034e-03 2.624788e-02 5.897510e-02 -3.008992e-02 8.215013e-03 6.671546e-02 < Electronic dipole moment: 43 -5.826846e-02 -6.292829e-02 -1.935782e-02 8.791990e-02 -1.481037e-01 -1.599478e-01 -4.920269e-02 2.234701e-01 < Electronic dipole moment: 44 7.501412e-03 -9.875338e-02 -6.153854e-02 1.165997e-01 1.906669e-02 -2.510061e-01 -1.564154e-01 2.963670e-01 < Electronic dipole moment: 45 -9.656715e-02 -6.690117e-02 2.574263e-02 1.202650e-01 -2.454493e-01 -1.700458e-01 6.543125e-02 3.056831e-01 < Electronic dipole moment: 46 1.551198e-02 -1.571771e-02 -2.470035e-02 3.313269e-02 3.942753e-02 -3.995043e-02 -6.278204e-02 8.421491e-02 < Electronic dipole moment: 47 -2.828889e-02 -5.766452e-02 -1.281126e-02 6.549493e-02 -7.190321e-02 -1.465686e-01 -3.256297e-02 1.664715e-01 < Electronic dipole moment: 48 4.586873e-02 -3.458259e-02 -1.181235e-03 5.745686e-02 1.165867e-01 -8.790021e-02 -3.002399e-03 1.460408e-01 < Electronic dipole moment: 49 -2.990668e-02 -3.802857e-02 -8.580915e-03 4.913465e-02 -7.601522e-02 -9.665901e-02 -2.181051e-02 1.248878e-01 > Electronic dipole moment: 0 6.779437e+00 -1.566638e-01 -3.857966e-03 6.781248e+00 1.723161e+01 -3.981997e-01 -9.805973e-03 1.723622e+01 > Electronic dipole moment: 1 6.779439e+00 -1.566638e-01 -3.857958e-03 6.781250e+00 1.723162e+01 -3.981998e-01 -9.805953e-03 1.723622e+01 > Electronic dipole moment: 2 6.780397e+00 -1.566755e-01 -3.854171e-03 6.782208e+00 1.723405e+01 -3.982295e-01 -9.796327e-03 1.723866e+01 > Electronic dipole moment: 3 6.780467e+00 -1.566910e-01 -3.863555e-03 6.782278e+00 1.723423e+01 -3.982689e-01 -9.820180e-03 1.723884e+01 > Electronic dipole moment: 4 7.855300e+00 -1.697613e-01 4.235382e-04 7.857134e+00 1.996618e+01 -4.314902e-01 1.076527e-03 1.997085e+01 > Electronic dipole moment: 5 7.916581e+00 -1.887258e-01 -1.055251e-02 7.918837e+00 2.012195e+01 -4.796931e-01 -2.682181e-02 2.012768e+01 > Electronic dipole moment: 6 7.911015e+00 -1.894488e-01 -6.599178e-03 7.913285e+00 2.010780e+01 -4.815309e-01 -1.677344e-02 2.011357e+01 > Electronic dipole moment: 7 6.779907e+00 -1.566910e-01 -3.858333e-03 6.781719e+00 1.723281e+01 -3.982690e-01 -9.806906e-03 1.723741e+01 > Electronic dipole moment: 8 6.785988e+00 -1.570700e-01 -3.854856e-03 6.787807e+00 1.724826e+01 -3.992321e-01 -9.798069e-03 1.725289e+01 > Electronic dipole moment: 9 6.775622e+00 -1.595199e-01 -4.063188e-03 6.777501e+00 1.722192e+01 -4.054591e-01 -1.032760e-02 1.722669e+01 > Electronic dipole moment: 10 6.782189e+00 -1.567555e-01 -3.878558e-03 6.784001e+00 1.723861e+01 -3.984329e-01 -9.858313e-03 1.724321e+01 > Electronic dipole moment: 11 6.782502e+00 -1.567647e-01 -3.863461e-03 6.784315e+00 1.723940e+01 -3.984563e-01 -9.819941e-03 1.724401e+01 > Electronic dipole moment: 12 6.746087e+00 -1.644583e-01 -5.414007e-03 6.748093e+00 1.714685e+01 -4.180114e-01 -1.376104e-02 1.715195e+01 > Electronic dipole moment: 13 6.663808e+00 -5.177945e-01 -2.524850e-02 6.683943e+00 1.693771e+01 -1.316103e+00 -6.417530e-02 1.698889e+01 > Electronic dipole moment: 14 6.778663e+00 -1.590983e-01 -4.011202e-03 6.780531e+00 1.722965e+01 -4.043877e-01 -1.019546e-02 1.723439e+01 > Electronic dipole moment: 15 6.777720e+00 -1.651554e-01 -4.465235e-03 6.779733e+00 1.722725e+01 -4.197833e-01 -1.134950e-02 1.723237e+01 > Electronic dipole moment: 16 6.781950e+00 -1.591625e-01 -3.845593e-03 6.783818e+00 1.723800e+01 -4.045508e-01 -9.774523e-03 1.724275e+01 > Electronic dipole moment: 17 6.782590e+00 -1.606540e-01 -3.838460e-03 6.784493e+00 1.723963e+01 -4.083419e-01 -9.756393e-03 1.724447e+01 > Electronic dipole moment: 18 6.780826e+00 -1.569166e-01 -3.859925e-03 6.782643e+00 1.723514e+01 -3.988422e-01 -9.810952e-03 1.723976e+01 > Electronic dipole moment: 19 6.782949e+00 -1.620077e-01 -3.828968e-03 6.784885e+00 1.724054e+01 -4.117826e-01 -9.732268e-03 1.724546e+01 > Electronic dipole moment: 20 6.608012e+00 8.209725e-02 -9.553552e-03 6.608529e+00 1.679589e+01 2.086704e-01 -2.428271e-02 1.679721e+01 > Electronic dipole moment: 21 6.905426e+00 -5.561375e-01 -2.416626e-03 6.927785e+00 1.755185e+01 -1.413561e+00 -6.142452e-03 1.760868e+01 > Electronic dipole moment: 22 6.639523e+00 -1.338491e-01 -9.630863e-03 6.640879e+00 1.687599e+01 -3.402105e-01 -2.447922e-02 1.687943e+01 > Electronic dipole moment: 23 6.589425e+00 -6.225049e-01 -4.245081e-03 6.618765e+00 1.674865e+01 -1.582250e+00 -1.078992e-02 1.682323e+01 > Electronic dipole moment: 24 6.750292e+00 -2.150829e-01 -4.203964e-03 6.753719e+00 1.715753e+01 -5.466862e-01 -1.068541e-02 1.716624e+01 > Electronic dipole moment: 25 6.474001e+00 7.687135e-01 2.362445e-03 6.519480e+00 1.645527e+01 1.953875e+00 6.004738e-03 1.657087e+01 > Electronic dipole moment: 26 6.345797e+00 -1.664923e-01 -1.888919e-02 6.348009e+00 1.612941e+01 -4.231812e-01 -4.801153e-02 1.613503e+01 > Electronic dipole moment: 27 6.684259e+00 -1.919263e-01 -6.341490e-03 6.687017e+00 1.698970e+01 -4.878281e-01 -1.611846e-02 1.699670e+01 > Electronic dipole moment: 28 6.726801e+00 -1.785619e-01 -4.847494e-03 6.729173e+00 1.709783e+01 -4.538592e-01 -1.232110e-02 1.710385e+01 > Electronic dipole moment: 29 5.751464e+00 -5.152788e-01 -2.705966e-02 5.774563e+00 1.461877e+01 -1.309708e+00 -6.877881e-02 1.467748e+01 > Electronic dipole moment: 30 6.769941e+00 -1.602127e-01 -4.089778e-03 6.771838e+00 1.720748e+01 -4.072201e-01 -1.039518e-02 1.721230e+01 > Electronic dipole moment: 31 6.771067e+00 -1.597572e-01 -4.066947e-03 6.772953e+00 1.721034e+01 -4.060625e-01 -1.033715e-02 1.721513e+01 > Electronic dipole moment: 32 6.083894e+00 -6.435930e-01 -2.565821e-03 6.117842e+00 1.546372e+01 -1.635851e+00 -6.521668e-03 1.555001e+01 > Electronic dipole moment: 33 5.949443e+00 7.474437e-01 3.580863e-03 5.996212e+00 1.512198e+01 1.899813e+00 9.101648e-03 1.524085e+01 > Electronic dipole moment: 34 5.399113e+00 -5.725645e-01 -2.914528e-02 5.429466e+00 1.372318e+01 -1.455314e+00 -7.407992e-02 1.380033e+01 > Electronic dipole moment: 35 5.406224e+00 -5.727430e-01 -2.872055e-02 5.436554e+00 1.374125e+01 -1.455768e+00 -7.300037e-02 1.381834e+01 > Electronic dipole moment: 36 5.802788e+00 -6.633061e-01 -1.017067e-03 5.840576e+00 1.474922e+01 -1.685956e+00 -2.585126e-03 1.484527e+01 > Electronic dipole moment: 37 5.809969e+00 -6.653345e-01 6.234390e-05 5.847940e+00 1.476747e+01 -1.691112e+00 1.584624e-04 1.486398e+01 > Electronic dipole moment: 38 5.670687e+00 8.224033e-01 6.059836e-03 5.730016e+00 1.441345e+01 2.090341e+00 1.540257e-02 1.456425e+01 > Electronic dipole moment: 39 5.679130e+00 8.227410e-01 6.460864e-03 5.738420e+00 1.443491e+01 2.091199e+00 1.642188e-02 1.458561e+01 > Electronic dipole moment: 40 6.116833e+00 -5.425621e-01 -2.692880e-02 6.140907e+00 1.554744e+01 -1.379056e+00 -6.844619e-02 1.560863e+01 > Electronic dipole moment: 41 6.444393e+00 -6.568903e-01 -9.987871e-04 6.477786e+00 1.638002e+01 -1.669649e+00 -2.538664e-03 1.646489e+01 > Electronic dipole moment: 42 6.323506e+00 7.423968e-01 4.941560e-03 6.366938e+00 1.607275e+01 1.886985e+00 1.256020e-02 1.618315e+01 > Electronic dipole moment: 43 7.432211e+00 -1.628326e-01 3.215739e-03 7.433995e+00 1.889080e+01 -4.138791e-01 8.173594e-03 1.889533e+01 > Electronic dipole moment: 44 7.496730e+00 -1.742424e-01 -7.521547e-03 7.498759e+00 1.905479e+01 -4.428802e-01 -1.911787e-02 1.905995e+01 > Electronic dipole moment: 45 7.496369e+00 -1.752534e-01 -2.194368e-03 7.498418e+00 1.905387e+01 -4.454497e-01 -5.577529e-03 1.905908e+01 > Electronic dipole moment: 46 5.382985e+00 -3.208195e-01 -4.714203e-02 5.392742e+00 1.368219e+01 -8.154419e-01 -1.198231e-01 1.370699e+01 > Electronic dipole moment: 47 5.749003e+00 -5.810832e-01 -2.926656e-02 5.778369e+00 1.461251e+01 -1.476967e+00 -7.438819e-02 1.468715e+01 > Electronic dipole moment: 48 6.152968e+00 -6.754702e-01 -8.457784e-04 6.189933e+00 1.563929e+01 -1.716874e+00 -2.149755e-03 1.573324e+01 > Electronic dipole moment: 49 6.023647e+00 8.118185e-01 5.847213e-03 6.078109e+00 1.531059e+01 2.063437e+00 1.486214e-02 1.544902e+01 < Transition dipole moment: 0 -> 1 -1.338347e-01 -2.098789e-01 -7.220114e-02 2.591792e-01 -3.401740e-01 -5.334590e-01 -1.835170e-01 6.587680e-01 < Transition dipole moment: 0 -> 2 -3.073314e-02 -4.931483e-02 -1.306584e+00 1.307875e+00 -7.811587e-02 -1.253458e-01 -3.321006e+00 3.324288e+00 < Transition dipole moment: 0 -> 3 1.623619e-01 1.296230e+00 -6.159594e-02 1.307810e+00 4.126828e-01 3.294688e+00 -1.565613e-01 3.324123e+00 < Transition dipole moment: 0 -> 4 -4.552857e-03 -4.976707e-02 -8.569592e-02 9.920323e-02 -1.157221e-02 -1.264953e-01 -2.178173e-01 2.521495e-01 < Transition dipole moment: 0 -> 5 -1.587963e-02 1.016558e-02 1.051607e-02 2.158910e-02 -4.036200e-02 2.583834e-02 2.672918e-02 5.487404e-02 < Transition dipole moment: 0 -> 6 1.811260e-02 5.284539e-03 7.165734e-03 2.018268e-02 4.603765e-02 1.343196e-02 1.821348e-02 5.129926e-02 < Transition dipole moment: 0 -> 7 1.637800e+00 -2.182621e-01 -4.613970e-02 1.652923e+00 4.162873e+00 -5.547670e-01 -1.172754e-01 4.201313e+00 < Transition dipole moment: 0 -> 8 1.832303e-02 -2.551060e-02 5.827571e-01 5.836029e-01 4.657252e-02 -6.484149e-02 1.481221e+00 1.483371e+00 < Transition dipole moment: 0 -> 9 2.930166e-02 1.106518e-01 6.344272e-01 6.446706e-01 7.447741e-02 2.812488e-01 1.612553e+00 1.638590e+00 < Transition dipole moment: 0 -> 10 -9.864499e-02 -7.837108e-01 5.956537e-02 7.921373e-01 -2.507306e-01 -1.991995e+00 1.514001e-01 2.013413e+00 < Transition dipole moment: 0 -> 11 2.078200e-02 3.471850e-01 -4.735323e-02 3.510152e-01 5.282259e-02 8.824564e-01 -1.203599e-01 8.921917e-01 < Transition dipole moment: 0 -> 12 9.129614e-03 4.693901e-02 3.982432e-01 4.011038e-01 2.320517e-02 1.193071e-01 1.012233e+00 1.019504e+00 < Transition dipole moment: 0 -> 13 7.479998e-04 7.855073e-03 -6.044583e-02 6.095868e-02 1.901226e-03 1.996561e-02 -1.536380e-01 1.549415e-01 < Transition dipole moment: 0 -> 14 -5.876432e-03 2.031036e-02 -8.193942e-03 2.267563e-02 -1.493640e-02 5.162380e-02 -2.082693e-02 5.763570e-02 < Transition dipole moment: 0 -> 15 -2.891160e-03 -1.957841e-04 9.722610e-03 1.014526e-02 -7.348596e-03 -4.976337e-04 2.471242e-02 2.578668e-02 < Transition dipole moment: 0 -> 16 7.782081e-03 -5.583972e-02 -9.815457e-02 1.131943e-01 1.978008e-02 -1.419304e-01 -2.494841e-01 2.877113e-01 < Transition dipole moment: 0 -> 17 1.565857e-02 -2.715807e-02 -6.098786e-01 6.106837e-01 3.980014e-02 -6.902894e-02 -1.550157e+00 1.552204e+00 < Transition dipole moment: 0 -> 18 3.680200e-02 -6.816573e-01 5.052875e-02 6.845175e-01 9.354136e-02 -1.732600e+00 1.284313e-01 1.739870e+00 < Transition dipole moment: 0 -> 19 -9.229427e-03 -4.019689e-02 -3.698447e-02 5.539696e-02 -2.345887e-02 -1.021703e-01 -9.400516e-02 1.408050e-01 < Transition dipole moment: 0 -> 20 -1.351148e-01 -1.735342e-02 -2.225394e-02 1.380304e-01 -3.434276e-01 -4.410801e-02 -5.656389e-02 3.508382e-01 < Transition dipole moment: 0 -> 21 3.682322e-01 9.561781e-02 1.499711e-02 3.807395e-01 9.359530e-01 2.430363e-01 3.811885e-02 9.677436e-01 < Transition dipole moment: 0 -> 22 -1.032735e-02 -6.826247e-03 -8.247403e-03 1.487520e-02 -2.624951e-02 -1.735059e-02 -2.096281e-02 3.780899e-02 < Transition dipole moment: 0 -> 23 -1.292868e-02 3.127832e-03 -2.502269e-03 1.353497e-02 -3.286143e-02 7.950158e-03 -6.360135e-03 3.440247e-02 < Transition dipole moment: 0 -> 24 -4.811233e-03 3.787342e-02 7.291404e-01 7.301392e-01 -1.222894e-02 9.626464e-02 1.853290e+00 1.855829e+00 < Transition dipole moment: 0 -> 25 -1.435663e-03 2.738736e-02 -7.449294e-02 7.938090e-02 -3.649091e-03 6.961174e-02 -1.893422e-01 2.017662e-01 < Transition dipole moment: 0 -> 26 -1.576621e-04 6.799925e-01 -9.086882e-03 6.800532e-01 -4.007372e-04 1.728369e+00 -2.309655e-02 1.728523e+00 < Transition dipole moment: 0 -> 27 -9.393121e-04 5.796693e-02 2.455121e-03 5.802650e-02 -2.387494e-03 1.473373e-01 6.240296e-03 1.474887e-01 < Transition dipole moment: 0 -> 28 -1.209030e-03 -2.439488e-02 3.030796e-02 3.892485e-02 -3.073050e-03 -6.200560e-02 7.703516e-02 9.893712e-02 < Transition dipole moment: 0 -> 29 3.584302e-03 -4.521033e-02 7.201124e-03 4.592034e-02 9.110388e-03 -1.149132e-01 1.830343e-02 1.167179e-01 < Transition dipole moment: 0 -> 30 1.442702e-03 -1.860049e-02 -2.998641e-02 3.531635e-02 3.666984e-03 -4.727774e-02 -7.621788e-02 8.976523e-02 < Transition dipole moment: 0 -> 31 5.079460e-02 -3.931092e-02 1.227462e-02 6.539194e-02 1.291070e-01 -9.991840e-02 3.119898e-02 1.662098e-01 < Transition dipole moment: 0 -> 32 2.581790e-02 -2.139069e-02 1.883992e-02 3.845866e-02 6.562258e-02 -5.436971e-02 4.788631e-02 9.775218e-02 < Transition dipole moment: 0 -> 33 -1.641801e-03 -3.441767e-02 8.584333e-02 9.250053e-02 -4.173044e-03 -8.748102e-02 2.181920e-01 2.351129e-01 < Transition dipole moment: 0 -> 34 4.457764e-03 1.486046e-01 -3.866905e-01 4.142858e-01 1.133051e-02 3.777153e-01 -9.828694e-01 1.053010e+00 < Transition dipole moment: 0 -> 35 -9.435079e-03 -4.003867e-01 -1.374980e-01 4.234433e-01 -2.398158e-02 -1.017682e+00 -3.494852e-01 1.076286e+00 < Transition dipole moment: 0 -> 36 -3.920621e-02 -8.594876e-04 -1.266661e-03 3.923608e-02 -9.965226e-02 -2.184600e-03 -3.219531e-03 9.972818e-02 < Transition dipole moment: 0 -> 37 1.133606e+00 -1.797044e-02 -3.846515e-04 1.133748e+00 2.881339e+00 -4.567631e-02 -9.776869e-04 2.881702e+00 < Transition dipole moment: 0 -> 38 -8.998163e-02 3.502894e-03 1.003237e-02 9.060691e-02 -2.287105e-01 8.903470e-03 2.549975e-02 2.302998e-01 < Transition dipole moment: 0 -> 39 -6.755294e-02 4.329666e-03 1.930413e-03 6.771907e-02 -1.717025e-01 1.100492e-02 4.906622e-03 1.721247e-01 < Transition dipole moment: 0 -> 40 -5.081669e-03 4.555580e-03 1.933546e-03 7.093325e-03 -1.291632e-02 1.157913e-02 4.914584e-03 1.802944e-02 < Transition dipole moment: 0 -> 41 1.998509e-02 -1.516060e-03 -7.304091e-02 7.574086e-02 5.079703e-02 -3.853441e-03 -1.856515e-01 1.925141e-01 < Transition dipole moment: 0 -> 42 6.249164e-02 -8.616036e-02 2.708278e-03 1.064713e-01 1.588379e-01 -2.189978e-01 6.883756e-03 2.706232e-01 < Transition dipole moment: 0 -> 43 1.151352e+00 -1.245042e-02 3.549307e-03 1.151425e+00 2.926446e+00 -3.164583e-02 9.021441e-03 2.926631e+00 < Transition dipole moment: 0 -> 44 1.804640e-02 3.495441e-04 -1.134172e-02 2.131735e-02 4.586938e-02 8.884527e-04 -2.882779e-02 5.418331e-02 < Transition dipole moment: 0 -> 45 -7.098802e-02 -3.194121e-02 -3.060447e-01 3.157893e-01 -1.804336e-01 -8.118648e-02 -7.778882e-01 8.026566e-01 < Transition dipole moment: 0 -> 46 -2.884010e-01 -2.794069e-01 3.252404e-02 4.028662e-01 -7.330423e-01 -7.101817e-01 8.266789e-02 1.023984e+00 < Transition dipole moment: 0 -> 47 -8.010407e-01 9.615277e-02 1.158996e-02 8.068741e-01 -2.036043e+00 2.443960e-01 2.945876e-02 2.050870e+00 < Transition dipole moment: 0 -> 48 -5.658856e-04 -6.384358e-03 -1.087246e-02 1.262104e-02 -1.438338e-03 -1.622742e-02 -2.763504e-02 3.207948e-02 < Transition dipole moment: 0 -> 49 -2.726944e-03 5.700555e-03 -4.731949e-03 7.894549e-03 -6.931202e-03 1.448937e-02 -1.202742e-02 2.006595e-02 > Transition dipole moment: 0 -> 1 -1.510411e-03 2.557818e-05 -1.522489e-06 1.510628e-03 -3.839082e-03 6.501327e-05 -3.869782e-06 3.839635e-03 > Transition dipole moment: 0 -> 2 -3.299078e-02 5.136419e-04 -2.594205e-04 3.299579e-02 -8.385420e-02 1.305548e-03 -6.593813e-04 8.386696e-02 > Transition dipole moment: 0 -> 3 -1.003596e-02 -9.066497e-05 -4.081428e-03 1.083452e-02 -2.550887e-02 -2.304474e-04 -1.037396e-02 2.753860e-02 > Transition dipole moment: 0 -> 4 -1.107620e+00 1.935274e-02 -4.623576e-03 1.107798e+00 -2.815289e+00 4.918978e-02 -1.175196e-02 2.815743e+00 > Transition dipole moment: 0 -> 5 4.473583e-02 -8.442412e-02 -1.318145e-01 1.627998e-01 1.137072e-01 -2.145847e-01 -3.350390e-01 4.137959e-01 > Transition dipole moment: 0 -> 6 3.957991e-02 -1.363250e-01 7.500789e-02 1.605530e-01 1.006021e-01 -3.465036e-01 1.906511e-01 4.080850e-01 > Transition dipole moment: 0 -> 7 -2.607918e-02 5.529172e-04 -1.310366e-03 2.611793e-02 -6.628668e-02 1.405376e-03 -3.330618e-03 6.638518e-02 > Transition dipole moment: 0 -> 8 -1.015320e-01 9.486625e-04 8.236450e-04 1.015398e-01 -2.580687e-01 2.411260e-03 2.093497e-03 2.580885e-01 > Transition dipole moment: 0 -> 9 3.669436e-02 1.220442e-04 -9.689581e-04 3.670735e-02 9.326778e-02 3.102055e-04 -2.462846e-03 9.330081e-02 > Transition dipole moment: 0 -> 10 1.164849e-03 -2.075199e-03 -9.632896e-03 9.922500e-03 2.960750e-03 -5.274632e-03 -2.448438e-02 2.522049e-02 > Transition dipole moment: 0 -> 11 4.668435e-03 -7.270575e-03 2.861284e-03 9.101785e-03 1.186598e-02 -1.847996e-02 7.272659e-03 2.313443e-02 > Transition dipole moment: 0 -> 12 -1.888444e-03 -2.440949e-03 -4.478439e-02 4.489060e-02 -4.799946e-03 -6.204274e-03 -1.138306e-01 1.141006e-01 > Transition dipole moment: 0 -> 13 1.312698e-01 6.617884e-01 -2.683401e-02 6.752153e-01 3.336547e-01 1.682099e+00 -6.820528e-02 1.716226e+00 > Transition dipole moment: 0 -> 14 3.260712e-03 6.162078e-02 -6.393333e-03 6.203731e-02 8.287904e-03 1.566244e-01 -1.625023e-02 1.576831e-01 > Transition dipole moment: 0 -> 15 -5.672079e-03 1.329349e-01 -2.853782e-03 1.330864e-01 -1.441699e-02 3.378869e-01 -7.253592e-03 3.382721e-01 > Transition dipole moment: 0 -> 16 2.017529e-02 -8.625215e-03 2.099227e-02 3.036630e-02 5.128049e-02 -2.192311e-02 5.335705e-02 7.718346e-02 > Transition dipole moment: 0 -> 17 -2.904430e-02 8.460211e-03 2.869802e-02 4.169799e-02 -7.382326e-02 2.150372e-02 7.294310e-02 1.059858e-01 > Transition dipole moment: 0 -> 18 1.035225e-02 -3.816829e-03 7.279571e-03 1.321853e-02 2.631281e-02 -9.701413e-03 1.850283e-02 3.359815e-02 > Transition dipole moment: 0 -> 19 1.224953e-02 -6.662507e-03 2.702357e-02 3.040910e-02 3.113521e-02 -1.693441e-02 6.868707e-02 7.729223e-02 > Transition dipole moment: 0 -> 20 -1.284956e-01 2.547501e-01 -9.293813e-02 3.000771e-01 -3.266033e-01 6.475104e-01 -2.362252e-01 7.627200e-01 > Transition dipole moment: 0 -> 21 -6.988668e-02 9.285760e-02 2.551319e-01 2.803550e-01 -1.776343e-01 2.360205e-01 6.484807e-01 7.125916e-01 > Transition dipole moment: 0 -> 22 4.380375e-01 -1.072471e-01 -8.413229e-03 4.510539e-01 1.113381e+00 -2.725949e-01 -2.138430e-02 1.146465e+00 > Transition dipole moment: 0 -> 23 -5.719111e-04 -2.509520e-03 1.333049e-01 1.333297e-01 -1.453653e-03 -6.378565e-03 3.388272e-01 3.388904e-01 > Transition dipole moment: 0 -> 24 -2.156042e-02 4.340129e-03 6.719583e-02 7.070338e-02 -5.480114e-02 1.103151e-02 1.707948e-01 1.797101e-01 > Transition dipole moment: 0 -> 25 1.277728e-02 -8.816275e-02 -4.854991e-03 8.921603e-02 3.247660e-02 -2.240874e-01 -1.234016e-02 2.267646e-01 > Transition dipole moment: 0 -> 26 2.949555e-01 -1.221001e-01 -9.768938e-03 3.193785e-01 7.497023e-01 -3.103475e-01 -2.483017e-02 8.117793e-01 > Transition dipole moment: 0 -> 27 6.617068e-02 1.938490e-02 1.928044e-03 6.897862e-02 1.681891e-01 4.927151e-02 4.900600e-03 1.753262e-01 > Transition dipole moment: 0 -> 28 4.177859e-03 -3.213076e-03 -8.180183e-02 8.197145e-02 1.061906e-02 -8.166827e-03 -2.079196e-01 2.083507e-01 > Transition dipole moment: 0 -> 29 3.153622e-01 -1.217596e-02 4.809354e-03 3.156338e-01 8.015709e-01 -3.094820e-02 1.222416e-02 8.022612e-01 > Transition dipole moment: 0 -> 30 3.439297e-02 -3.982690e-03 -5.070368e-03 3.499209e-02 8.741822e-02 -1.012299e-02 -1.288759e-02 8.894105e-02 > Transition dipole moment: 0 -> 31 3.219233e-02 -2.587888e-03 6.341650e-03 3.291291e-02 8.182475e-02 -6.577756e-03 1.611887e-02 8.365629e-02 > Transition dipole moment: 0 -> 32 -6.129753e-03 1.250151e-04 8.140006e-02 8.163063e-02 -1.558028e-02 3.177566e-04 2.068984e-01 2.074844e-01 > Transition dipole moment: 0 -> 33 6.738897e-02 -7.004961e-02 -5.857242e-04 9.720372e-02 1.712857e-01 -1.780484e-01 -1.488763e-03 2.470673e-01 > Transition dipole moment: 0 -> 34 -5.191386e-04 5.201220e-03 -1.223291e-01 1.224407e-01 -1.319519e-03 1.322019e-02 -3.109297e-01 3.112134e-01 > Transition dipole moment: 0 -> 35 1.898872e-02 3.775363e-02 2.254439e-02 4.789736e-02 4.826452e-02 9.596017e-02 5.730214e-02 1.217430e-01 > Transition dipole moment: 0 -> 36 -6.957024e-02 -2.875184e-02 4.433993e-03 7.540787e-02 -1.768299e-01 -7.307990e-02 1.127009e-02 1.916677e-01 > Transition dipole moment: 0 -> 37 1.875685e-02 6.888930e-03 1.494603e-02 2.495317e-02 4.767516e-02 1.750992e-02 3.798904e-02 6.342464e-02 > Transition dipole moment: 0 -> 38 -7.173958e-03 3.214013e-03 4.356754e-03 8.987595e-03 -1.823439e-02 8.169207e-03 1.107377e-02 2.284419e-02 > Transition dipole moment: 0 -> 39 -3.141486e-02 1.850892e-02 -1.576636e-04 3.646229e-02 -7.984864e-02 4.704500e-02 -4.007410e-04 9.267792e-02 > Transition dipole moment: 0 -> 40 -6.744719e-01 -5.117857e-02 7.201855e-03 6.764491e-01 -1.714337e+00 -1.300830e-01 1.830529e-02 1.719362e+00 > Transition dipole moment: 0 -> 41 1.808952e-02 -1.356552e-03 -2.068656e-01 2.076595e-01 4.597897e-02 -3.448012e-03 -5.258001e-01 5.278178e-01 > Transition dipole moment: 0 -> 42 -2.416032e-01 3.052282e-01 -7.459072e-04 3.892774e-01 -6.140942e-01 7.758128e-01 -1.895907e-03 9.894446e-01 > Transition dipole moment: 0 -> 43 3.940397e-01 -1.882298e-02 -5.376310e-03 3.945256e-01 1.001549e+00 -4.784326e-02 -1.366522e-02 1.002784e+00 > Transition dipole moment: 0 -> 44 -3.806082e-03 2.730642e-02 1.481997e-01 1.507424e-01 -9.674097e-03 6.940600e-02 3.766861e-01 3.831491e-01 > Transition dipole moment: 0 -> 45 -9.194175e-03 1.481300e-01 -3.756528e-02 1.530954e-01 -2.336927e-02 3.765091e-01 -9.548144e-02 3.891297e-01 > Transition dipole moment: 0 -> 46 1.395207e-02 1.519915e-02 5.043556e-01 5.047774e-01 3.546263e-02 3.863239e-02 1.281944e+00 1.283016e+00 > Transition dipole moment: 0 -> 47 -4.299803e-01 -3.880970e-02 2.802482e-03 4.317373e-01 -1.092901e+00 -9.864443e-02 7.123200e-03 1.097367e+00 > Transition dipole moment: 0 -> 48 1.134670e-02 -8.242130e-04 -1.482780e-01 1.487138e-01 2.884044e-02 -2.094941e-03 -3.768851e-01 3.779928e-01 > Transition dipole moment: 0 -> 49 -1.227092e-01 2.085765e-01 -2.388868e-03 2.420071e-01 -3.118958e-01 5.301487e-01 -6.071898e-03 6.151207e-01 < Core kinetic: 5.423037e-06 1.475695e-04 < Core repulsion: 2.185245e+01 5.946402e+02 > Core kinetic: 8.344038e-03 2.270546e-01 > Core repulsion: 2.184046e+01 5.943140e+02 < (inc. core rep.): -1.202048e+01 -3.270964e+02 < Total: -1.202047e+01 -3.270963e+02 < Error: -1.536693e-07 -4.181588e-06 > (inc. core rep.): 3.800978e+00 1.034307e+02 > Total: 3.809322e+00 1.036577e+02 > Error: 6.604138e-03 1.797092e-01 < Atom coordinates: 0 C 1.676243e-05 3.778557e-02 -1.088038e-06 8.870295e-06 1.999526e-02 -5.757648e-07 < Atom coordinates: 1 C 2.822855e+00 -2.834036e-02 3.779709e-03 1.493790e+00 -1.499707e-02 2.000136e-03 < Atom coordinates: 2 H -6.614569e-01 1.967454e+00 1.886872e-03 -3.500279e-01 1.041132e+00 9.984898e-04 < Atom coordinates: 3 H -6.956358e-01 -9.835848e-01 -1.738524e+00 -3.681146e-01 -5.204907e-01 -9.199870e-01 < Atom coordinates: 4 H -6.992314e-01 -9.841622e-01 1.703764e+00 -3.700173e-01 -5.207962e-01 9.015933e-01 < Atom coordinates: 5 H 3.499624e+00 9.826550e-01 -1.702080e+00 1.851921e+00 5.199986e-01 -9.007017e-01 < Atom coordinates: 6 H 3.458247e+00 9.902144e-01 1.719655e+00 1.830025e+00 5.239989e-01 9.100022e-01 < Atom coordinates: 7 H 3.514933e+00 -1.965544e+00 1.614915e-07 1.860022e+00 -1.040121e+00 8.545763e-08 > Atom coordinates: 0 C -4.853156e-06 3.780860e-02 -5.327672e-07 -2.568180e-06 2.000745e-02 -2.819283e-07 > Atom coordinates: 1 C 2.822974e+00 -2.835148e-02 3.779358e-03 1.493853e+00 -1.500296e-02 1.999950e-03 > Atom coordinates: 2 H -6.627989e-01 1.969099e+00 1.882302e-03 -3.507381e-01 1.042002e+00 9.960712e-04 > Atom coordinates: 3 H -6.970419e-01 -9.845048e-01 -1.739879e+00 -3.688587e-01 -5.209775e-01 -9.207043e-01 > Atom coordinates: 4 H -7.006570e-01 -9.851020e-01 1.705108e+00 -3.707717e-01 -5.212935e-01 9.023045e-01 > Atom coordinates: 5 H 3.500638e+00 9.840100e-01 -1.704337e+00 1.852458e+00 5.207157e-01 -9.018962e-01 > Atom coordinates: 6 H 3.459207e+00 9.915780e-01 1.721928e+00 1.830533e+00 5.247205e-01 9.112051e-01 > Atom coordinates: 7 H 3.515970e+00 -1.968190e+00 -2.364226e-06 1.860571e+00 -1.041521e+00 -1.251095e-06 < Center of Mass: 1.409688e+00 4.008515e-03 9.965584e-04 7.459748e-01 2.121215e-03 5.273560e-04 > Center of Mass: 1.409688e+00 4.008513e-03 9.965584e-04 7.459748e-01 2.121214e-03 5.273560e-04 < Atom momenta: 0 C 2.130141e-03 -1.137911e-03 -1.383290e-04 1.774912e-01 -9.481497e-02 -1.152608e-02 < Atom momenta: 1 C -2.306379e-03 7.030008e-04 3.263613e-05 -1.921760e-01 5.857662e-02 2.719362e-03 < Atom momenta: 2 H -5.627285e-04 6.426568e-04 -3.039355e-05 -4.688861e-02 5.354853e-02 -2.532503e-03 < Atom momenta: 3 H -2.939319e-04 1.879853e-04 2.612103e-04 -2.449149e-02 1.566363e-02 2.176501e-02 < Atom momenta: 4 H -3.493794e-04 7.705547e-05 -1.358250e-04 -2.911158e-02 6.420546e-03 -1.131744e-02 < Atom momenta: 5 H 4.244568e-04 -2.815269e-05 -3.479312e-05 3.536731e-02 -2.345786e-03 -2.899091e-03 < Atom momenta: 6 H 5.103649e-04 -2.305229e-05 4.378704e-05 4.252549e-02 -1.920802e-03 3.648498e-03 < Atom momenta: 7 H 4.474557e-04 -4.215820e-04 1.707165e-06 3.728366e-02 -3.512776e-02 1.422473e-04 > Atom momenta: 0 C -6.079195e-04 1.790584e-03 -6.725525e-05 -5.065409e-02 1.491981e-01 -5.603956e-03 > Atom momenta: 1 C 1.282588e-02 -7.104528e-04 -1.200790e-05 1.068700e+00 -5.919755e-02 -1.000542e-03 > Atom momenta: 2 H -1.486512e-02 1.816571e-02 -7.903285e-05 -1.238617e+00 1.513634e+00 -6.585308e-03 > Atom momenta: 3 H -1.528160e-02 -9.613508e-03 -1.418011e-02 -1.273319e+00 -8.010329e-01 -1.181539e+00 > Atom momenta: 4 H -1.554326e-02 -9.935848e-03 1.418377e-02 -1.295122e+00 -8.278915e-01 1.181844e+00 > Atom momenta: 5 H 1.123462e-02 1.441246e-02 -2.408922e-02 9.361101e-01 1.200899e+00 -2.007203e+00 > Atom momenta: 6 H 1.074040e-02 1.450917e-02 2.426912e-02 8.949299e-01 1.208957e+00 2.022192e+00 > Atom momenta: 7 H 1.149699e-02 -2.861811e-02 -2.525604e-05 9.579717e-01 -2.384566e+00 -2.104426e-03 < Energy of MO: 0 occ -1.296584e+00 -3.528214e+01 < Energy of MO: 1 occ -8.489785e-01 -2.310207e+01 < Energy of MO: 2 occ -5.677395e-01 -1.544910e+01 < Energy of MO: 3 occ -5.624167e-01 -1.530426e+01 < Energy of MO: 4 occ -4.997374e-01 -1.359866e+01 < Energy of MO: 5 occ -4.380896e-01 -1.192112e+01 < Energy of MO: 6 occ -4.317444e-01 -1.174846e+01 < Energy of MO: 7 unocc 1.407259e-01 3.829378e+00 < Energy of MO: 8 unocc 1.509294e-01 4.107032e+00 < Energy of MO: 9 unocc 1.615426e-01 4.395833e+00 < Energy of MO: 10 unocc 1.659065e-01 4.514583e+00 < Energy of MO: 11 unocc 1.793037e-01 4.879142e+00 < Energy of MO: 12 unocc 1.903706e-01 5.180290e+00 < Energy of MO: 13 unocc 1.963503e-01 5.343007e+00 > Energy of MO: 0 occ -3.521535e+00 -9.582660e+01 > Energy of MO: 1 occ -3.071955e+00 -8.359281e+01 > Energy of MO: 2 occ -2.772591e+00 -7.544664e+01 > Energy of MO: 3 occ -2.770736e+00 -7.539616e+01 > Energy of MO: 4 occ -2.676409e+00 -7.282937e+01 > Energy of MO: 5 occ -2.611119e+00 -7.105272e+01 > Energy of MO: 6 occ -2.550735e+00 -6.940958e+01 > Energy of MO: 7 unocc -2.487628e+00 -6.769236e+01 > Energy of MO: 8 unocc -2.453451e+00 -6.676234e+01 > Energy of MO: 9 unocc -2.451525e+00 -6.670992e+01 > Energy of MO: 10 unocc -2.399856e+00 -6.530393e+01 > Energy of MO: 11 unocc -2.050079e+00 -5.578595e+01 > Energy of MO: 12 unocc -1.981554e+00 -5.392127e+01 > Energy of MO: 13 unocc -1.962461e+00 -5.340172e+01 < Electronic energy(SCF): -1.229907e+01 -3.346775e+02 > Electronic energy(SCF): 3.834610e+00 1.043459e+02 < Core repulsion energy: 2.185232e+01 5.946368e+02 > Core repulsion energy: 2.182539e+01 5.939037e+02 < Total Dipole moment(SCF): -1.959213e-02 -3.367418e-02 -1.467523e-02 4.163129e-02 -4.979823e-02 -8.559124e-02 -3.730072e-02 1.058162e-01 > Total Dipole moment(SCF): 6.762035e+00 -1.684918e-01 -1.803368e-02 6.764158e+00 1.718738e+01 -4.282635e-01 -4.583705e-02 1.719278e+01 < Electronic Dipole moment(SCF): 8.070073e-03 -2.239958e-02 -5.456486e-04 2.381523e-02 2.051208e-02 -5.693406e-02 -1.386901e-03 6.053228e-02 > Electronic Dipole moment(SCF): 6.791435e+00 -1.570048e-01 -3.900402e-03 6.793251e+00 1.726211e+01 -3.990664e-01 -9.913835e-03 1.726672e+01 < Core Dipole moment: -2.766220e-02 -1.127460e-02 -1.412958e-02 3.304480e-02 -7.031031e-02 -2.865717e-02 -3.591382e-02 8.399153e-02 > Core Dipole moment: -2.940000e-02 -1.148702e-02 -1.413328e-02 3.458412e-02 -7.472736e-02 -2.919710e-02 -3.592321e-02 8.790407e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.698846e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.685555e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.257870e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.740912e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.819945e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.837970e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.849120e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.338194e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -7.686966e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.549068e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Excitation energies: 1 2.785916e-01 7.580925e+00 -6.391677e-01 (6 -> 9) < Excitation energies: 2 2.791859e-01 7.597095e+00 9.099807e-01 (6 -> 7) < Excitation energies: 3 2.837410e-01 7.721046e+00 9.016895e-01 (5 -> 7) < Excitation energies: 4 2.901064e-01 7.894259e+00 8.681947e-01 (6 -> 8) < Excitation energies: 5 2.945372e-01 8.014828e+00 8.257187e-01 (5 -> 8) < Excitation energies: 6 3.063544e-01 8.336395e+00 5.971178e-01 (5 -> 13) < Excitation energies: 7 3.213123e-01 8.743422e+00 9.390053e-01 (4 -> 7) < Excitation energies: 8 3.312427e-01 9.013646e+00 7.350537e-01 (6 -> 10) < Excitation energies: 9 3.371201e-01 9.173578e+00 7.246682e-01 (6 -> 11) < Excitation energies: 10 3.403750e-01 9.262150e+00 8.914198e-01 (5 -> 11) < Excitation energies: 11 3.507015e-01 9.543151e+00 6.573620e-01 (5 -> 10) < Excitation energies: 12 3.544556e-01 9.645305e+00 -6.198242e-01 (5 -> 9) < Excitation energies: 13 3.573097e-01 9.722970e+00 7.044882e-01 (5 -> 12) < Excitation energies: 14 3.660112e-01 9.959752e+00 6.200020e-01 (6 -> 12) < Excitation energies: 15 3.672363e-01 9.993088e+00 6.637290e-01 (6 -> 13) < Excitation energies: 16 3.991812e-01 1.086236e+01 9.032562e-01 (4 -> 8) < Excitation energies: 17 4.017519e-01 1.093231e+01 9.525472e-01 (4 -> 9) < Excitation energies: 18 4.075193e-01 1.108925e+01 9.359244e-01 (4 -> 10) < Excitation energies: 19 4.146133e-01 1.128229e+01 9.605911e-01 (4 -> 12) < Excitation energies: 20 4.178604e-01 1.137065e+01 8.660333e-01 (4 -> 13) < Excitation energies: 21 4.190026e-01 1.140173e+01 8.263200e-01 (4 -> 11) < Excitation energies: 22 4.282027e-01 1.165208e+01 8.721074e-01 (3 -> 7) < Excitation energies: 23 4.341236e-01 1.181320e+01 8.508907e-01 (2 -> 7) < Excitation energies: 24 4.744128e-01 1.290953e+01 8.918895e-01 (3 -> 8) < Excitation energies: 25 4.770034e-01 1.298003e+01 8.698086e-01 (3 -> 9) < Excitation energies: 26 4.806668e-01 1.307971e+01 8.767848e-01 (2 -> 8) < Excitation energies: 27 4.827368e-01 1.313604e+01 8.720995e-01 (3 -> 10) < Excitation energies: 28 4.852530e-01 1.320451e+01 8.752238e-01 (2 -> 9) < Excitation energies: 29 4.895217e-01 1.332067e+01 8.844430e-01 (2 -> 10) < Excitation energies: 30 4.944534e-01 1.345487e+01 -8.751106e-01 (3 -> 11) < Excitation energies: 31 4.970253e-01 1.352485e+01 7.245360e-01 (3 -> 12) < Excitation energies: 32 4.978424e-01 1.354709e+01 8.229300e-01 (2 -> 11) < Excitation energies: 33 5.073056e-01 1.380460e+01 -7.406315e-01 (2 -> 12) < Excitation energies: 34 5.152321e-01 1.402029e+01 7.098775e-01 (3 -> 13) < Excitation energies: 35 5.155162e-01 1.402802e+01 -7.847859e-01 (2 -> 13) < Excitation energies: 36 7.253980e-01 1.973924e+01 9.894197e-01 (1 -> 7) < Excitation energies: 37 7.454574e-01 2.028509e+01 9.789488e-01 (1 -> 8) < Excitation energies: 38 7.498391e-01 2.040432e+01 9.842736e-01 (1 -> 9) < Excitation energies: 39 7.530932e-01 2.049287e+01 9.709712e-01 (1 -> 10) < Excitation energies: 40 7.742339e-01 2.106814e+01 9.737889e-01 (1 -> 11) < Excitation energies: 41 7.770344e-01 2.114435e+01 9.848210e-01 (1 -> 12) < Excitation energies: 42 7.811111e-01 2.125529e+01 9.831544e-01 (1 -> 13) < Excitation energies: 43 1.131939e+00 3.080187e+01 9.018887e-01 (0 -> 7) < Excitation energies: 44 1.188843e+00 3.235032e+01 9.883774e-01 (0 -> 8) < Excitation energies: 45 1.193221e+00 3.246946e+01 9.914974e-01 (0 -> 9) < Excitation energies: 46 1.196963e+00 3.257128e+01 9.813935e-01 (0 -> 10) < Excitation energies: 47 1.206716e+00 3.283668e+01 9.124442e-01 (0 -> 11) < Excitation energies: 48 1.218146e+00 3.314772e+01 9.936675e-01 (0 -> 12) < Excitation energies: 49 1.223462e+00 3.329237e+01 9.936162e-01 (0 -> 13) > Excitation energies: 1 -5.232211e-02 -1.423768e+00 1.328888e-03 (6 -> 7) > Excitation energies: 2 -3.410532e-02 -9.280605e-01 2.954476e-02 (6 -> 7) > Excitation energies: 3 -1.934667e-02 -5.264539e-01 2.952319e-02 (6 -> 8) > Excitation energies: 4 2.695223e-02 7.334134e-01 9.776368e-01 (6 -> 7) > Excitation energies: 5 5.903527e-02 1.606444e+00 9.270349e-01 (6 -> 8) > Excitation energies: 6 6.014184e-02 1.636556e+00 9.273513e-01 (6 -> 9) > Excitation energies: 7 9.518559e-02 2.590153e+00 1.992103e-02 (6 -> 7) > Excitation energies: 8 9.788415e-02 2.663584e+00 7.615161e-02 (6 -> 7) > Excitation energies: 9 1.588332e-01 4.322107e+00 8.497439e-02 (6 -> 11) > Excitation energies: 10 2.087250e-01 5.679742e+00 4.752826e-02 (6 -> 8) > Excitation energies: 11 2.102613e-01 5.721546e+00 4.922414e-02 (6 -> 9) > Excitation energies: 12 2.127176e-01 5.788388e+00 1.824983e-01 (6 -> 10) > Excitation energies: 13 2.674614e-01 7.278054e+00 9.289541e-01 (5 -> 11) > Excitation energies: 14 2.800162e-01 7.619691e+00 8.057766e-02 (5 -> 11) > Excitation energies: 15 2.830229e-01 7.701508e+00 1.637039e-01 (5 -> 11) > Excitation energies: 16 3.159378e-01 8.597174e+00 6.751295e-02 (5 -> 12) > Excitation energies: 17 3.178093e-01 8.648099e+00 8.651403e-02 (5 -> 12) > Excitation energies: 18 3.178638e-01 8.649585e+00 2.827929e-02 (5 -> 12) > Excitation energies: 19 3.197383e-01 8.700592e+00 9.357907e-02 (5 -> 12) > Excitation energies: 20 3.219939e-01 8.761969e+00 6.496793e-01 (5 -> 13) > Excitation energies: 21 3.227490e-01 8.782516e+00 8.870704e-01 (5 -> 12) > Excitation energies: 22 3.482565e-01 9.476618e+00 4.816958e-01 (6 -> 11) > Excitation energies: 23 3.684825e-01 1.002700e+01 8.916142e-01 (6 -> 12) > Excitation energies: 24 3.695029e-01 1.005477e+01 2.196798e-01 (6 -> 12) > Excitation energies: 25 3.868810e-01 1.052765e+01 8.880513e-01 (6 -> 13) > Excitation energies: 26 4.212338e-01 1.146245e+01 6.004194e-01 (6 -> 11) > Excitation energies: 27 5.118530e-01 1.392834e+01 2.745717e-01 (4 -> 11) > Excitation energies: 28 5.552697e-01 1.510978e+01 1.439809e-01 (4 -> 10) > Excitation energies: 29 5.781054e-01 1.573118e+01 9.248371e-01 (4 -> 11) > Excitation energies: 30 5.854951e-01 1.593226e+01 9.139427e-02 (4 -> 11) > Excitation energies: 31 5.864042e-01 1.595700e+01 8.592237e-02 (4 -> 11) > Excitation energies: 32 6.192777e-01 1.685154e+01 9.260004e-01 (4 -> 12) > Excitation energies: 33 6.361286e-01 1.731008e+01 9.287901e-01 (4 -> 13) > Excitation energies: 34 7.139607e-01 1.942801e+01 7.520908e-01 (3 -> 11) > Excitation energies: 35 7.192994e-01 1.957329e+01 7.509446e-01 (2 -> 11) > Excitation energies: 36 7.841598e-01 2.133824e+01 8.049404e-01 (3 -> 12) > Excitation energies: 37 7.877485e-01 2.143590e+01 8.038971e-01 (2 -> 12) > Excitation energies: 38 8.013233e-01 2.180529e+01 7.459552e-01 (3 -> 13) > Excitation energies: 39 8.069510e-01 2.195843e+01 7.446327e-01 (2 -> 13) > Excitation energies: 40 9.003691e-01 2.450049e+01 9.454096e-01 (1 -> 11) > Excitation energies: 41 9.347924e-01 2.543720e+01 9.472996e-01 (1 -> 12) > Excitation energies: 42 9.524819e-01 2.591856e+01 9.350368e-01 (1 -> 13) > Excitation energies: 43 1.007449e+00 2.741431e+01 9.738370e-01 (0 -> 7) > Excitation energies: 44 1.051635e+00 2.861668e+01 9.928150e-01 (0 -> 8) > Excitation energies: 45 1.053332e+00 2.866286e+01 9.950615e-01 (0 -> 9) > Excitation energies: 46 1.077150e+00 2.931099e+01 9.836855e-01 (0 -> 10) > Excitation energies: 47 1.424480e+00 3.876239e+01 9.858118e-01 (0 -> 11) > Excitation energies: 48 1.482269e+00 4.033491e+01 9.791220e-01 (0 -> 12) > Excitation energies: 49 1.500543e+00 4.083219e+01 9.780154e-01 (0 -> 13) < Total dipole moment: 0 -1.959213e-02 -3.367418e-02 -1.467523e-02 4.163129e-02 -4.979823e-02 -8.559124e-02 -3.730072e-02 1.058162e-01 < Total dipole moment: 1 -1.958816e-02 -2.156835e-02 3.898640e-03 2.939539e-02 -4.978814e-02 -5.482129e-02 9.909355e-03 7.471565e-02 < Total dipole moment: 2 -7.365219e-03 -3.598727e-02 -1.058441e-02 3.822773e-02 -1.872052e-02 -9.147053e-02 -2.690290e-02 9.716523e-02 < Total dipole moment: 3 -6.823244e-02 -3.940785e-02 -2.061959e-02 8.144821e-02 -1.734296e-01 -1.001648e-01 -5.240978e-02 2.070208e-01 < Total dipole moment: 4 4.241742e-02 -6.011104e-02 -3.950477e-02 8.350570e-02 1.078143e-01 -1.527871e-01 -1.004111e-01 2.122504e-01 < Total dipole moment: 5 -2.845046e-03 -5.839406e-02 -4.278047e-02 7.244397e-02 -7.231388e-03 -1.484229e-01 -1.087371e-01 1.841342e-01 < Total dipole moment: 6 4.770146e-03 -2.529304e-02 -1.307765e-02 2.887070e-02 1.212450e-02 -6.428851e-02 -3.324008e-02 7.338201e-02 < Total dipole moment: 7 -6.487553e-02 -5.235488e-02 -2.662117e-02 8.751317e-02 -1.648972e-01 -1.330729e-01 -6.766429e-02 2.224363e-01 < Total dipole moment: 8 2.782823e-02 -9.063729e-03 -4.531207e-03 2.961576e-02 7.073232e-02 -2.303771e-02 -1.151718e-02 7.527577e-02 < Total dipole moment: 9 -1.538732e-02 -3.273327e-02 6.218167e-03 3.670017e-02 -3.911067e-02 -8.319970e-02 1.580501e-02 9.328254e-02 < Total dipole moment: 10 -3.107337e-02 -3.280324e-02 -1.592771e-02 4.790928e-02 -7.898065e-02 -8.337754e-02 -4.048422e-02 1.217733e-01 < Total dipole moment: 11 -1.974325e-02 -1.384920e-02 2.835965e-03 2.428248e-02 -5.018235e-02 -3.520116e-02 7.208305e-03 6.171993e-02 < Total dipole moment: 12 -1.769172e-02 -2.057073e-02 7.400897e-03 2.812339e-02 -4.496788e-02 -5.228558e-02 1.881121e-02 7.148254e-02 < Total dipole moment: 13 2.141571e-02 -1.051993e-02 1.859213e-03 2.393236e-02 5.443330e-02 -2.673900e-02 4.725650e-03 6.083001e-02 < Total dipole moment: 14 2.363610e-02 -1.962596e-02 -8.867807e-03 3.197626e-02 6.007699e-02 -4.988422e-02 -2.253972e-02 8.127557e-02 < Total dipole moment: 15 2.885582e-02 -1.747701e-02 -4.335066e-03 3.401318e-02 7.334418e-02 -4.442213e-02 -1.101864e-02 8.645291e-02 < Total dipole moment: 16 1.440981e-03 -7.591044e-02 -5.734396e-02 9.514621e-02 3.662609e-03 -1.929451e-01 -1.457538e-01 2.418376e-01 < Total dipole moment: 17 -9.282077e-02 -5.479511e-02 1.627171e-02 1.090090e-01 -2.359269e-01 -1.392753e-01 4.135858e-02 2.770734e-01 < Total dipole moment: 18 6.358834e-03 -8.385722e-03 -3.000470e-02 3.179681e-02 1.616255e-02 -2.131438e-02 -7.626436e-02 8.081945e-02 < Total dipole moment: 19 3.446367e-02 -2.583802e-02 -8.543941e-03 4.391295e-02 8.759793e-02 -6.567372e-02 -2.171654e-02 1.116156e-01 < Total dipole moment: 20 -3.429324e-02 -2.998172e-02 -1.710527e-02 4.865717e-02 -8.716474e-02 -7.620596e-02 -4.347727e-02 1.236742e-01 < Total dipole moment: 21 -2.878263e-02 -4.025198e-02 -1.701884e-02 5.232879e-02 -7.315815e-02 -1.023103e-01 -4.325758e-02 1.330065e-01 < Total dipole moment: 22 -9.876215e-02 -5.758135e-02 -1.461269e-02 1.152524e-01 -2.510284e-01 -1.463572e-01 -3.714175e-02 2.929423e-01 < Total dipole moment: 23 -5.238777e-02 -2.932385e-02 -2.788594e-02 6.619662e-02 -1.331565e-01 -7.453380e-02 -7.087899e-02 1.682551e-01 < Total dipole moment: 24 -3.369736e-02 -8.230723e-02 -4.694673e-02 1.005683e-01 -8.565015e-02 -2.092042e-01 -1.193267e-01 2.556192e-01 < Total dipole moment: 25 -1.035902e-01 -5.067853e-02 2.065755e-02 1.171579e-01 -2.633000e-01 -1.288120e-01 5.250626e-02 2.977857e-01 < Total dipole moment: 26 -1.846142e-03 -5.873626e-02 -5.758130e-02 8.227370e-02 -4.692427e-03 -1.492927e-01 -1.463571e-01 2.091189e-01 < Total dipole moment: 27 -3.655048e-02 -1.677601e-02 -1.537512e-02 4.305539e-02 -9.290208e-02 -4.264038e-02 -3.907967e-02 1.094359e-01 < Total dipole moment: 28 -7.657884e-02 -3.151890e-02 9.219657e-03 8.332324e-02 -1.946440e-01 -8.011306e-02 2.343404e-02 2.117866e-01 < Total dipole moment: 29 -5.305645e-03 6.616895e-03 -2.606516e-02 2.741032e-02 -1.348561e-02 1.681847e-02 -6.625104e-02 6.967010e-02 < Total dipole moment: 30 -7.128925e-02 -5.242545e-02 -9.037254e-03 8.895087e-02 -1.811992e-01 -1.332522e-01 -2.297041e-02 2.260906e-01 < Total dipole moment: 31 -1.560235e-02 -2.682663e-02 -7.033064e-03 3.182084e-02 -3.965723e-02 -6.818651e-02 -1.787627e-02 8.088051e-02 < Total dipole moment: 32 -2.334065e-02 -2.733220e-02 -2.179070e-02 4.203177e-02 -5.932603e-02 -6.947154e-02 -5.538644e-02 1.068341e-01 < Total dipole moment: 33 -8.708562e-03 -1.576786e-02 -7.486922e-03 1.950688e-02 -2.213496e-02 -4.007791e-02 -1.902986e-02 4.958156e-02 < Total dipole moment: 34 -2.954722e-02 -2.213886e-02 -8.551177e-03 3.789842e-02 -7.510156e-02 -5.627139e-02 -2.173493e-02 9.632819e-02 < Total dipole moment: 35 -2.114706e-02 -1.305112e-02 -1.385077e-02 2.844950e-02 -5.375048e-02 -3.317264e-02 -3.520515e-02 7.231142e-02 < Total dipole moment: 36 -3.977668e-02 -5.017798e-02 -2.308776e-02 6.806657e-02 -1.011022e-01 -1.275397e-01 -5.868325e-02 1.730080e-01 < Total dipole moment: 37 3.104471e-02 -8.301463e-02 -6.247087e-02 1.084334e-01 7.890779e-02 -2.110022e-01 -1.587851e-01 2.756104e-01 < Total dipole moment: 38 -6.970105e-02 -5.156119e-02 2.315146e-02 8.973730e-02 -1.771624e-01 -1.310555e-01 5.884515e-02 2.280895e-01 < Total dipole moment: 39 3.996087e-02 -1.377337e-03 -2.601083e-02 4.770043e-02 1.015704e-01 -3.500841e-03 -6.611294e-02 1.212424e-01 < Total dipole moment: 40 3.925067e-03 -4.040841e-02 -1.356510e-02 4.280488e-02 9.976527e-03 -1.027079e-01 -3.447906e-02 1.087992e-01 < Total dipole moment: 41 6.902065e-02 -2.014266e-02 -3.042116e-03 7.196410e-02 1.754330e-01 -5.119756e-02 -7.732290e-03 1.829145e-01 < Total dipole moment: 42 -4.415389e-03 -2.311685e-02 -1.088343e-02 2.592939e-02 -1.122280e-02 -5.875718e-02 -2.766293e-02 6.590596e-02 < Total dipole moment: 43 -8.582089e-02 -7.414306e-02 -3.345777e-02 1.182448e-01 -2.181350e-01 -1.884529e-01 -8.504118e-02 3.005484e-01 < Total dipole moment: 44 -2.010024e-02 -1.099356e-01 -7.559905e-02 1.349262e-01 -5.108972e-02 -2.794284e-01 -1.921537e-01 3.429481e-01 < Total dipole moment: 45 -1.240838e-01 -7.811454e-02 1.158719e-02 1.470814e-01 -3.153896e-01 -1.985474e-01 2.945171e-02 3.738436e-01 < Total dipole moment: 46 -1.215262e-02 -2.698530e-02 -3.879722e-02 4.879669e-02 -3.088887e-02 -6.858981e-02 -9.861271e-02 1.240288e-01 < Total dipole moment: 47 -5.590902e-02 -6.887320e-02 -2.692310e-02 9.270485e-02 -1.421066e-01 -1.750583e-01 -6.843170e-02 2.356323e-01 < Total dipole moment: 48 1.818691e-02 -4.583722e-02 -1.530249e-02 5.163313e-02 4.622651e-02 -1.165066e-01 -3.889505e-02 1.312384e-01 < Total dipole moment: 49 -5.747225e-02 -4.929606e-02 -2.269023e-02 7.904434e-02 -1.460799e-01 -1.252981e-01 -5.767282e-02 2.009107e-01 > Total dipole moment: 0 6.762035e+00 -1.684918e-01 -1.803368e-02 6.764158e+00 1.718738e+01 -4.282635e-01 -4.583705e-02 1.719278e+01 > Total dipole moment: 1 6.762037e+00 -1.684918e-01 -1.803367e-02 6.764160e+00 1.718739e+01 -4.282636e-01 -4.583703e-02 1.719278e+01 > Total dipole moment: 2 6.763026e+00 -1.685040e-01 -1.802979e-02 6.765149e+00 1.718990e+01 -4.282946e-01 -4.582717e-02 1.719530e+01 > Total dipole moment: 3 6.763145e+00 -1.685213e-01 -1.803979e-02 6.765269e+00 1.719020e+01 -4.283384e-01 -4.585258e-02 1.719560e+01 > Total dipole moment: 4 7.843588e+00 -1.818184e-01 -1.376082e-02 7.845707e+00 1.993642e+01 -4.621363e-01 -3.497651e-02 1.994180e+01 > Total dipole moment: 5 7.900680e+00 -2.006100e-01 -2.473176e-02 7.903265e+00 2.008153e+01 -5.098998e-01 -6.286186e-02 2.008810e+01 > Total dipole moment: 6 7.894857e+00 -2.012810e-01 -2.080803e-02 7.897450e+00 2.006673e+01 -5.116052e-01 -5.288875e-02 2.007332e+01 > Total dipole moment: 7 6.762511e+00 -1.685196e-01 -1.803408e-02 6.764635e+00 1.718859e+01 -4.283343e-01 -4.583806e-02 1.719399e+01 > Total dipole moment: 8 6.768586e+00 -1.689028e-01 -1.803128e-02 6.770717e+00 1.720403e+01 -4.293083e-01 -4.583094e-02 1.720945e+01 > Total dipole moment: 9 6.758241e+00 -1.713439e-01 -1.824070e-02 6.760437e+00 1.717774e+01 -4.355129e-01 -4.636325e-02 1.718332e+01 > Total dipole moment: 10 6.764886e+00 -1.685813e-01 -1.805339e-02 6.767011e+00 1.719463e+01 -4.284910e-01 -4.588714e-02 1.720003e+01 > Total dipole moment: 11 6.765159e+00 -1.685953e-01 -1.803928e-02 6.767283e+00 1.719532e+01 -4.285265e-01 -4.585130e-02 1.720072e+01 > Total dipole moment: 12 6.728110e+00 -1.764015e-01 -1.962271e-02 6.730451e+00 1.710115e+01 -4.483680e-01 -4.987596e-02 1.710710e+01 > Total dipole moment: 13 6.642999e+00 -5.300801e-01 -3.972594e-02 6.664232e+00 1.688482e+01 -1.347330e+00 -1.009733e-01 1.693879e+01 > Total dipole moment: 14 6.761175e+00 -1.710362e-01 -1.819620e-02 6.763362e+00 1.718520e+01 -4.347307e-01 -4.625013e-02 1.719076e+01 > Total dipole moment: 15 6.759976e+00 -1.773705e-01 -1.867561e-02 6.762328e+00 1.718215e+01 -4.508310e-01 -4.746867e-02 1.718813e+01 > Total dipole moment: 16 6.764382e+00 -1.707644e-01 -1.802277e-02 6.766561e+00 1.719335e+01 -4.340400e-01 -4.580932e-02 1.719889e+01 > Total dipole moment: 17 6.764843e+00 -1.720492e-01 -1.801968e-02 6.767054e+00 1.719452e+01 -4.373056e-01 -4.580146e-02 1.720014e+01 > Total dipole moment: 18 6.763366e+00 -1.687766e-01 -1.803724e-02 6.765495e+00 1.719076e+01 -4.289875e-01 -4.584610e-02 1.719618e+01 > Total dipole moment: 19 6.765107e+00 -1.731436e-01 -1.801142e-02 6.767346e+00 1.719519e+01 -4.400872e-01 -4.578047e-02 1.720088e+01 > Total dipole moment: 20 6.576666e+00 8.539130e-02 -2.408998e-02 6.577265e+00 1.671622e+01 2.170431e-01 -6.123063e-02 1.671774e+01 > Total dipole moment: 21 6.894181e+00 -5.907537e-01 -1.626741e-02 6.919464e+00 1.752326e+01 -1.501546e+00 -4.134763e-02 1.758753e+01 > Total dipole moment: 22 6.622687e+00 -1.417589e-01 -2.378971e-02 6.624247e+00 1.683320e+01 -3.603153e-01 -6.046743e-02 1.683716e+01 > Total dipole moment: 23 6.559420e+00 -6.650549e-01 -1.827277e-02 6.593073e+00 1.667238e+01 -1.690401e+00 -4.644477e-02 1.675792e+01 > Total dipole moment: 24 6.745221e+00 -1.978186e-01 -1.836623e-02 6.748146e+00 1.714464e+01 -5.028049e-01 -4.668232e-02 1.715208e+01 > Total dipole moment: 25 6.455909e+00 7.595998e-01 -1.159768e-02 6.500453e+00 1.640929e+01 1.930710e+00 -2.947838e-02 1.652251e+01 > Total dipole moment: 26 6.327122e+00 -1.773621e-01 -3.316861e-02 6.329695e+00 1.608194e+01 -4.508097e-01 -8.430622e-02 1.608848e+01 > Total dipole moment: 27 6.667855e+00 -2.034726e-01 -2.053210e-02 6.670990e+00 1.694800e+01 -5.171760e-01 -5.218740e-02 1.695597e+01 > Total dipole moment: 28 6.709518e+00 -1.903339e-01 -1.902344e-02 6.712244e+00 1.705390e+01 -4.837807e-01 -4.835278e-02 1.706083e+01 > Total dipole moment: 29 5.733217e+00 -5.285871e-01 -4.158803e-02 5.757683e+00 1.457239e+01 -1.343535e+00 -1.057062e-01 1.463457e+01 > Total dipole moment: 30 6.752102e+00 -1.722137e-01 -1.827813e-02 6.754323e+00 1.716214e+01 -4.377236e-01 -4.645838e-02 1.716778e+01 > Total dipole moment: 31 6.753454e+00 -1.716663e-01 -1.825059e-02 6.755660e+00 1.716557e+01 -4.363324e-01 -4.638839e-02 1.717118e+01 > Total dipole moment: 32 6.067132e+00 -6.570159e-01 -1.660176e-02 6.102625e+00 1.542111e+01 -1.669968e+00 -4.219747e-02 1.551133e+01 > Total dipole moment: 33 5.932786e+00 7.380886e-01 -1.039422e-02 5.978531e+00 1.507964e+01 1.876034e+00 -2.641948e-02 1.519591e+01 > Total dipole moment: 34 5.377474e+00 -5.857837e-01 -4.371305e-02 5.409462e+00 1.366818e+01 -1.488914e+00 -1.111075e-01 1.374948e+01 > Total dipole moment: 35 5.384569e+00 -5.859582e-01 -4.328531e-02 5.416531e+00 1.368621e+01 -1.489358e+00 -1.100203e-01 1.376745e+01 > Total dipole moment: 36 5.782155e+00 -6.767284e-01 -1.502718e-02 5.821641e+00 1.469677e+01 -1.720072e+00 -3.819528e-02 1.479714e+01 > Total dipole moment: 37 5.789334e+00 -6.787441e-01 -1.394871e-02 5.829003e+00 1.471502e+01 -1.725196e+00 -3.545410e-02 1.481585e+01 > Total dipole moment: 38 5.650075e+00 8.133597e-01 -7.888355e-03 5.708324e+00 1.436106e+01 2.067355e+00 -2.005020e-02 1.450912e+01 > Total dipole moment: 39 5.658495e+00 8.137019e-01 -7.482942e-03 5.716707e+00 1.438246e+01 2.068224e+00 -1.901974e-02 1.453042e+01 > Total dipole moment: 40 6.095288e+00 -5.557223e-01 -4.146414e-02 6.120709e+00 1.549268e+01 -1.412505e+00 -1.053914e-01 1.555729e+01 > Total dipole moment: 41 6.423824e+00 -6.701820e-01 -1.501677e-02 6.458706e+00 1.632774e+01 -1.703433e+00 -3.816884e-02 1.641640e+01 > Total dipole moment: 42 6.303248e+00 7.333850e-01 -9.014585e-03 6.345776e+00 1.602126e+01 1.864079e+00 -2.291279e-02 1.612936e+01 > Total dipole moment: 43 7.416787e+00 -1.747149e-01 -1.098512e-02 7.418852e+00 1.885160e+01 -4.440812e-01 -2.792140e-02 1.885685e+01 > Total dipole moment: 44 7.478838e+00 -1.860692e-01 -2.170390e-02 7.481183e+00 1.900931e+01 -4.729408e-01 -5.516583e-02 1.901528e+01 > Total dipole moment: 45 7.477929e+00 -1.870232e-01 -1.637439e-02 7.480286e+00 1.900700e+01 -4.753657e-01 -4.161956e-02 1.901299e+01 > Total dipole moment: 46 5.365695e+00 -3.324792e-01 -6.141008e-02 5.376337e+00 1.363824e+01 -8.450780e-01 -1.560889e-01 1.366529e+01 > Total dipole moment: 47 5.727649e+00 -5.943139e-01 -4.383294e-02 5.758567e+00 1.455823e+01 -1.510596e+00 -1.114123e-01 1.463682e+01 > Total dipole moment: 48 6.132641e+00 -6.888843e-01 -1.485631e-02 6.171229e+00 1.558762e+01 -1.750970e+00 -3.776099e-02 1.568570e+01 > Total dipole moment: 49 6.003321e+00 8.027751e-01 -8.099305e-03 6.056762e+00 1.525892e+01 2.040451e+00 -2.058638e-02 1.539476e+01 < Electronic dipole moment: 0 8.070073e-03 -2.239958e-02 -5.456486e-04 2.381523e-02 2.051208e-02 -5.693406e-02 -1.386901e-03 6.053228e-02 < Electronic dipole moment: 1 8.074045e-03 -1.029375e-02 1.802822e-02 2.227484e-02 2.052218e-02 -2.616412e-02 4.582318e-02 5.661700e-02 < Electronic dipole moment: 2 2.029698e-02 -2.471267e-02 3.545169e-03 3.217533e-02 5.158979e-02 -6.281335e-02 9.010923e-03 8.178154e-02 < Electronic dipole moment: 3 -4.057024e-02 -2.813325e-02 -6.490010e-03 4.979502e-02 -1.031193e-01 -7.150760e-02 -1.649596e-02 1.265663e-01 < Electronic dipole moment: 4 7.007962e-02 -4.883644e-02 -2.537519e-02 8.910697e-02 1.781247e-01 -1.241299e-01 -6.449732e-02 2.264874e-01 < Electronic dipole moment: 5 2.481715e-02 -4.711946e-02 -2.865089e-02 6.047320e-02 6.307893e-02 -1.197657e-01 -7.282330e-02 1.537076e-01 < Electronic dipole moment: 6 3.243235e-02 -1.401844e-02 1.051931e-03 3.534799e-02 8.243482e-02 -3.563134e-02 2.673742e-03 8.984565e-02 < Electronic dipole moment: 7 -3.721333e-02 -4.108028e-02 -1.249159e-02 5.681955e-02 -9.458687e-02 -1.044157e-01 -3.175047e-02 1.444209e-01 < Electronic dipole moment: 8 5.549043e-02 2.210868e-03 9.598374e-03 5.635783e-02 1.410426e-01 5.619468e-03 2.439664e-02 1.432473e-01 < Electronic dipole moment: 9 1.227488e-02 -2.145868e-02 2.034775e-02 3.201841e-02 3.119965e-02 -5.454252e-02 5.171883e-02 8.138269e-02 < Electronic dipole moment: 10 -3.411173e-03 -2.152865e-02 -1.798132e-03 2.187126e-02 -8.670339e-03 -5.472037e-02 -4.570397e-03 5.559120e-02 < Electronic dipole moment: 11 7.918950e-03 -2.574603e-03 1.696555e-02 1.889889e-02 2.012797e-02 -6.543990e-03 4.312213e-02 4.803620e-02 < Electronic dipole moment: 12 9.970481e-03 -9.296128e-03 2.153048e-02 2.548313e-02 2.534244e-02 -2.362841e-02 5.472503e-02 6.477167e-02 < Electronic dipole moment: 13 4.907791e-02 7.546686e-04 1.598879e-02 5.162220e-02 1.247436e-01 1.918177e-03 4.063947e-02 1.312106e-01 < Electronic dipole moment: 14 5.129830e-02 -8.351360e-03 5.261775e-03 5.223933e-02 1.303873e-01 -2.122704e-02 1.337410e-02 1.327791e-01 < Electronic dipole moment: 15 5.651802e-02 -6.202408e-03 9.794515e-03 5.769479e-02 1.436545e-01 -1.576495e-02 2.489518e-02 1.466456e-01 < Electronic dipole moment: 16 2.910318e-02 -6.463584e-02 -4.321438e-02 8.301969e-02 7.397292e-02 -1.642880e-01 -1.098400e-01 2.110151e-01 < Electronic dipole moment: 17 -6.515857e-02 -4.352052e-02 3.040129e-02 8.404709e-02 -1.656166e-01 -1.106181e-01 7.727240e-02 2.136264e-01 < Electronic dipole moment: 18 3.402103e-02 2.888875e-03 -1.587512e-02 3.765363e-02 8.647286e-02 7.342790e-03 -4.035054e-02 9.570600e-02 < Electronic dipole moment: 19 6.212587e-02 -1.456343e-02 5.585640e-03 6.405401e-02 1.579082e-01 -3.701654e-02 1.419728e-02 1.628091e-01 < Electronic dipole moment: 20 -6.631040e-03 -1.870713e-02 -2.975690e-03 2.006943e-02 -1.685443e-02 -4.754878e-02 -7.563452e-03 5.101141e-02 < Electronic dipole moment: 21 -1.120425e-03 -2.897738e-02 -2.889257e-03 2.914261e-02 -2.847836e-03 -7.365317e-02 -7.343761e-03 7.407314e-02 < Electronic dipole moment: 22 -7.109995e-02 -4.630675e-02 -4.831054e-04 8.485135e-02 -1.807181e-01 -1.177001e-01 -1.227932e-03 2.156707e-01 < Electronic dipole moment: 23 -2.472557e-02 -1.804925e-02 -1.375635e-02 3.356139e-02 -6.284615e-02 -4.587663e-02 -3.496517e-02 8.530455e-02 < Electronic dipole moment: 24 -6.035155e-03 -7.103264e-02 -3.281715e-02 7.847945e-02 -1.533984e-02 -1.805470e-01 -8.341289e-02 1.994749e-01 < Electronic dipole moment: 25 -7.592796e-02 -3.940394e-02 3.478713e-02 9.234647e-02 -1.929897e-01 -1.001548e-01 8.842008e-02 2.347214e-01 < Electronic dipole moment: 26 2.581606e-02 -4.746166e-02 -4.345171e-02 6.933347e-02 6.561789e-02 -1.206355e-01 -1.104433e-01 1.762281e-01 < Electronic dipole moment: 27 -8.888282e-03 -5.501416e-03 -1.245541e-03 1.052704e-02 -2.259177e-02 -1.398321e-02 -3.165850e-03 2.675706e-02 < Electronic dipole moment: 28 -4.891664e-02 -2.024430e-02 2.334924e-02 5.786066e-02 -1.243337e-01 -5.145589e-02 5.934786e-02 1.470672e-01 < Electronic dipole moment: 29 2.235656e-02 1.789149e-02 -1.193558e-02 3.102224e-02 5.682471e-02 4.547565e-02 -3.033722e-02 7.885067e-02 < Electronic dipole moment: 30 -4.362705e-02 -4.115085e-02 5.092328e-03 6.018840e-02 -1.108889e-01 -1.045951e-01 1.294341e-02 1.529837e-01 < Electronic dipole moment: 31 1.205985e-02 -1.555204e-02 7.096518e-03 2.092048e-02 3.065308e-02 -3.952934e-02 1.803755e-02 5.317456e-02 < Electronic dipole moment: 32 4.321548e-03 -1.605760e-02 -7.661116e-03 1.830888e-02 1.098428e-02 -4.081437e-02 -1.947262e-02 4.653654e-02 < Electronic dipole moment: 33 1.895364e-02 -4.493262e-03 6.642660e-03 2.058045e-02 4.817535e-02 -1.142074e-02 1.688396e-02 5.231029e-02 < Electronic dipole moment: 34 -1.885020e-03 -1.086427e-02 5.578404e-03 1.235735e-02 -4.791243e-03 -2.761421e-02 1.417889e-02 3.140926e-02 < Electronic dipole moment: 35 6.515138e-03 -1.776521e-03 2.788120e-04 6.758756e-03 1.655983e-02 -4.515468e-03 7.086695e-04 1.717905e-02 < Electronic dipole moment: 36 -1.211448e-02 -3.890338e-02 -8.958180e-03 4.171909e-02 -3.079193e-02 -9.888255e-02 -2.276943e-02 1.060394e-01 < Electronic dipole moment: 37 5.870691e-02 -7.174004e-02 -4.834129e-02 1.045467e-01 1.492181e-01 -1.823450e-01 -1.228713e-01 2.657313e-01 < Electronic dipole moment: 38 -4.203885e-02 -4.028660e-02 3.728104e-02 6.913864e-02 -1.068521e-01 -1.023983e-01 9.475897e-02 1.757329e-01 < Electronic dipole moment: 39 6.762307e-02 9.897261e-03 -1.188125e-02 6.936858e-02 1.718807e-01 2.515633e-02 -3.019912e-02 1.763174e-01 < Electronic dipole moment: 40 3.158727e-02 -2.913381e-02 5.644768e-04 4.297503e-02 8.028684e-02 -7.405077e-02 1.434757e-03 1.092316e-01 < Electronic dipole moment: 41 9.668285e-02 -8.868067e-03 1.108747e-02 9.771975e-02 2.457434e-01 -2.254038e-02 2.818153e-02 2.483789e-01 < Electronic dipole moment: 42 2.324681e-02 -1.184225e-02 3.246149e-03 2.629051e-02 5.908751e-02 -3.010001e-02 8.250891e-03 6.682381e-02 < Electronic dipole moment: 43 -5.815869e-02 -6.286847e-02 -1.932818e-02 8.779781e-02 -1.478247e-01 -1.597957e-01 -4.912735e-02 2.231598e-01 < Electronic dipole moment: 44 7.561964e-03 -9.866098e-02 -6.146947e-02 1.164889e-01 1.922060e-02 -2.507712e-01 -1.562398e-01 2.960853e-01 < Electronic dipole moment: 45 -9.642158e-02 -6.683994e-02 2.571677e-02 1.201085e-01 -2.450793e-01 -1.698902e-01 6.536553e-02 3.052854e-01 < Electronic dipole moment: 46 1.550959e-02 -1.571070e-02 -2.466764e-02 3.310386e-02 3.942144e-02 -3.993264e-02 -6.269889e-02 8.414165e-02 < Electronic dipole moment: 47 -2.824682e-02 -5.759860e-02 -1.279351e-02 6.541526e-02 -7.179627e-02 -1.464011e-01 -3.251787e-02 1.662690e-01 < Electronic dipole moment: 48 4.584911e-02 -3.456262e-02 -1.172904e-03 5.742901e-02 1.165368e-01 -8.784943e-02 -2.981224e-03 1.459700e-01 < Electronic dipole moment: 49 -2.981005e-02 -3.802146e-02 -8.560646e-03 4.906684e-02 -7.576961e-02 -9.664093e-02 -2.175900e-02 1.247155e-01 > Electronic dipole moment: 0 6.791435e+00 -1.570048e-01 -3.900402e-03 6.793251e+00 1.726211e+01 -3.990664e-01 -9.913835e-03 1.726672e+01 > Electronic dipole moment: 1 6.791437e+00 -1.570048e-01 -3.900394e-03 6.793253e+00 1.726212e+01 -3.990665e-01 -9.913814e-03 1.726673e+01 > Electronic dipole moment: 2 6.792426e+00 -1.570170e-01 -3.896515e-03 6.794242e+00 1.726463e+01 -3.990975e-01 -9.903955e-03 1.726924e+01 > Electronic dipole moment: 3 6.792545e+00 -1.570342e-01 -3.906514e-03 6.794361e+00 1.726493e+01 -3.991413e-01 -9.929371e-03 1.726955e+01 > Electronic dipole moment: 4 7.872988e+00 -1.703313e-01 3.724618e-04 7.874830e+00 2.001114e+01 -4.329392e-01 9.467036e-04 2.001583e+01 > Electronic dipole moment: 5 7.930080e+00 -1.891230e-01 -1.059848e-02 7.932342e+00 2.015626e+01 -4.807027e-01 -2.693865e-02 2.016201e+01 > Electronic dipole moment: 6 7.924257e+00 -1.897939e-01 -6.674756e-03 7.926533e+00 2.014146e+01 -4.824081e-01 -1.696554e-02 2.014724e+01 > Electronic dipole moment: 7 6.791911e+00 -1.570326e-01 -3.900801e-03 6.793728e+00 1.726332e+01 -3.991372e-01 -9.914848e-03 1.726794e+01 > Electronic dipole moment: 8 6.797986e+00 -1.574158e-01 -3.898000e-03 6.799810e+00 1.727876e+01 -4.001112e-01 -9.907731e-03 1.728340e+01 > Electronic dipole moment: 9 6.787641e+00 -1.598569e-01 -4.107426e-03 6.789524e+00 1.725246e+01 -4.063158e-01 -1.044004e-02 1.725725e+01 > Electronic dipole moment: 10 6.794286e+00 -1.570943e-01 -3.920111e-03 6.796103e+00 1.726936e+01 -3.992939e-01 -9.963930e-03 1.727397e+01 > Electronic dipole moment: 11 6.794559e+00 -1.571083e-01 -3.906007e-03 6.796376e+00 1.727005e+01 -3.993294e-01 -9.928082e-03 1.727467e+01 > Electronic dipole moment: 12 6.757510e+00 -1.649145e-01 -5.489430e-03 6.759524e+00 1.717588e+01 -4.191709e-01 -1.395274e-02 1.718100e+01 > Electronic dipole moment: 13 6.672399e+00 -5.185931e-01 -2.559266e-02 6.692570e+00 1.695955e+01 -1.318132e+00 -6.505008e-02 1.701082e+01 > Electronic dipole moment: 14 6.790575e+00 -1.595492e-01 -4.062921e-03 6.792450e+00 1.725992e+01 -4.055336e-01 -1.032692e-02 1.726469e+01 > Electronic dipole moment: 15 6.789376e+00 -1.658835e-01 -4.542331e-03 6.791403e+00 1.725688e+01 -4.216339e-01 -1.154546e-02 1.726203e+01 > Electronic dipole moment: 16 6.793782e+00 -1.592774e-01 -3.889493e-03 6.795650e+00 1.726807e+01 -4.048429e-01 -9.886106e-03 1.727282e+01 > Electronic dipole moment: 17 6.794243e+00 -1.605622e-01 -3.886400e-03 6.796141e+00 1.726925e+01 -4.081085e-01 -9.878245e-03 1.727407e+01 > Electronic dipole moment: 18 6.792766e+00 -1.572896e-01 -3.903964e-03 6.794587e+00 1.726549e+01 -3.997904e-01 -9.922889e-03 1.727012e+01 > Electronic dipole moment: 19 6.794507e+00 -1.616566e-01 -3.878143e-03 6.796430e+00 1.726992e+01 -4.108901e-01 -9.857257e-03 1.727481e+01 > Electronic dipole moment: 20 6.606066e+00 9.687833e-02 -9.956702e-03 6.606784e+00 1.679095e+01 2.462402e-01 -2.530742e-02 1.679277e+01 > Electronic dipole moment: 21 6.923581e+00 -5.792666e-01 -2.134128e-03 6.947771e+00 1.759799e+01 -1.472349e+00 -5.424415e-03 1.765948e+01 > Electronic dipole moment: 22 6.652087e+00 -1.302719e-01 -9.656435e-03 6.653370e+00 1.690792e+01 -3.311182e-01 -2.454422e-02 1.691118e+01 > Electronic dipole moment: 23 6.588820e+00 -6.535679e-01 -4.139498e-03 6.621156e+00 1.674711e+01 -1.661204e+00 -1.052156e-02 1.682930e+01 > Electronic dipole moment: 24 6.774621e+00 -1.863316e-01 -4.232958e-03 6.777184e+00 1.721937e+01 -4.736078e-01 -1.075911e-02 1.722589e+01 > Electronic dipole moment: 25 6.485309e+00 7.710868e-01 2.535594e-03 6.530989e+00 1.648401e+01 1.959908e+00 6.444838e-03 1.660012e+01 > Electronic dipole moment: 26 6.356522e+00 -1.658751e-01 -1.903534e-02 6.358715e+00 1.615667e+01 -4.216126e-01 -4.838301e-02 1.616224e+01 > Electronic dipole moment: 27 6.697255e+00 -1.919856e-01 -6.398824e-03 6.700009e+00 1.702273e+01 -4.879789e-01 -1.626419e-02 1.702973e+01 > Electronic dipole moment: 28 6.738918e+00 -1.788469e-01 -4.890166e-03 6.741292e+00 1.712862e+01 -4.545836e-01 -1.242956e-02 1.713466e+01 > Electronic dipole moment: 29 5.762617e+00 -5.171001e-01 -2.745475e-02 5.785836e+00 1.464711e+01 -1.314338e+00 -6.978303e-02 1.470613e+01 > Electronic dipole moment: 30 6.781502e+00 -1.607267e-01 -4.144851e-03 6.783408e+00 1.723686e+01 -4.085265e-01 -1.053516e-02 1.724171e+01 > Electronic dipole moment: 31 6.782854e+00 -1.601793e-01 -4.117316e-03 6.784746e+00 1.724030e+01 -4.071353e-01 -1.046517e-02 1.724511e+01 > Electronic dipole moment: 32 6.096532e+00 -6.455288e-01 -2.468482e-03 6.130613e+00 1.549584e+01 -1.640771e+00 -6.274256e-03 1.558247e+01 > Electronic dipole moment: 33 5.962186e+00 7.495756e-01 3.739054e-03 6.009122e+00 1.515437e+01 1.905231e+00 9.503730e-03 1.527367e+01 > Electronic dipole moment: 34 5.406874e+00 -5.742967e-01 -2.957977e-02 5.437369e+00 1.374291e+01 -1.459717e+00 -7.518430e-02 1.382042e+01 > Electronic dipole moment: 35 5.413969e+00 -5.744712e-01 -2.915204e-02 5.444441e+00 1.376094e+01 -1.460160e+00 -7.409710e-02 1.383839e+01 > Electronic dipole moment: 36 5.811555e+00 -6.652413e-01 -8.939009e-04 5.849506e+00 1.477150e+01 -1.690875e+00 -2.272070e-03 1.486796e+01 > Electronic dipole moment: 37 5.818734e+00 -6.672570e-01 1.845645e-04 5.856868e+00 1.478975e+01 -1.695999e+00 4.691163e-04 1.488668e+01 > Electronic dipole moment: 38 5.679475e+00 8.248467e-01 6.244922e-03 5.739063e+00 1.443579e+01 2.096552e+00 1.587301e-02 1.458725e+01 > Electronic dipole moment: 39 5.687895e+00 8.251889e-01 6.650335e-03 5.747446e+00 1.445719e+01 2.097421e+00 1.690347e-02 1.460855e+01 > Electronic dipole moment: 40 6.124688e+00 -5.442352e-01 -2.733086e-02 6.148881e+00 1.556741e+01 -1.383308e+00 -6.946814e-02 1.562890e+01 > Electronic dipole moment: 41 6.453224e+00 -6.586950e-01 -8.834977e-04 6.486754e+00 1.640246e+01 -1.674236e+00 -2.245628e-03 1.648769e+01 > Electronic dipole moment: 42 6.332648e+00 7.448720e-01 5.118691e-03 6.376307e+00 1.609599e+01 1.893276e+00 1.301042e-02 1.620696e+01 > Electronic dipole moment: 43 7.446187e+00 -1.632279e-01 3.148157e-03 7.447976e+00 1.892632e+01 -4.148841e-01 8.001818e-03 1.893087e+01 > Electronic dipole moment: 44 7.508238e+00 -1.745822e-01 -7.570626e-03 7.510271e+00 1.908404e+01 -4.437437e-01 -1.924262e-02 1.908921e+01 > Electronic dipole moment: 45 7.507329e+00 -1.755362e-01 -2.241115e-03 7.509382e+00 1.908173e+01 -4.461686e-01 -5.696347e-03 1.908695e+01 > Electronic dipole moment: 46 5.395095e+00 -3.209922e-01 -4.727680e-02 5.404843e+00 1.371297e+01 -8.158809e-01 -1.201657e-01 1.373774e+01 > Electronic dipole moment: 47 5.757049e+00 -5.828269e-01 -2.969967e-02 5.786551e+00 1.463296e+01 -1.481398e+00 -7.548904e-02 1.470795e+01 > Electronic dipole moment: 48 6.162041e+00 -6.773973e-01 -7.230367e-04 6.199162e+00 1.566235e+01 -1.721772e+00 -1.837776e-03 1.575670e+01 > Electronic dipole moment: 49 6.032721e+00 8.142622e-01 6.033972e-03 6.087428e+00 1.533365e+01 2.069648e+00 1.533683e-02 1.547270e+01 < Transition dipole moment: 0 -> 1 -1.340353e-01 -2.095581e-01 -7.183817e-02 2.589223e-01 -3.406838e-01 -5.326436e-01 -1.825944e-01 6.581150e-01 < Transition dipole moment: 0 -> 2 -3.072465e-02 -4.936005e-02 -1.306616e+00 1.307909e+00 -7.809428e-02 -1.254608e-01 -3.321088e+00 3.324374e+00 < Transition dipole moment: 0 -> 3 1.621862e-01 1.296341e+00 -6.155722e-02 1.307896e+00 4.122364e-01 3.294970e+00 -1.564629e-01 3.324342e+00 < Transition dipole moment: 0 -> 4 -4.549129e-03 -4.972460e-02 -8.562466e-02 9.912020e-02 -1.156273e-02 -1.263874e-01 -2.176362e-01 2.519385e-01 < Transition dipole moment: 0 -> 5 -1.584276e-02 1.014006e-02 1.052440e-02 2.155405e-02 -4.026829e-02 2.577348e-02 2.675037e-02 5.478494e-02 < Transition dipole moment: 0 -> 6 1.809812e-02 5.273662e-03 7.165223e-03 2.016666e-02 4.600085e-02 1.340432e-02 1.821218e-02 5.125854e-02 < Transition dipole moment: 0 -> 7 1.637826e+00 -2.181814e-01 -4.612796e-02 1.652938e+00 4.162938e+00 -5.545618e-01 -1.172456e-01 4.201350e+00 < Transition dipole moment: 0 -> 8 1.831084e-02 -2.554728e-02 5.820818e-01 5.829298e-01 4.654153e-02 -6.493473e-02 1.479505e+00 1.481660e+00 < Transition dipole moment: 0 -> 9 2.929608e-02 1.103850e-01 6.349834e-01 6.451721e-01 7.446322e-02 2.805707e-01 1.613967e+00 1.639864e+00 < Transition dipole moment: 0 -> 10 -9.866396e-02 -7.837530e-01 5.942040e-02 7.921705e-01 -2.507788e-01 -1.992102e+00 1.510316e-01 2.013497e+00 < Transition dipole moment: 0 -> 11 2.075445e-02 3.471449e-01 -4.737985e-02 3.509774e-01 5.275257e-02 8.823544e-01 -1.204276e-01 8.920958e-01 < Transition dipole moment: 0 -> 12 9.124343e-03 4.694121e-02 3.982578e-01 4.011184e-01 2.319177e-02 1.193127e-01 1.012271e+00 1.019542e+00 < Transition dipole moment: 0 -> 13 7.501430e-04 7.859579e-03 -6.024435e-02 6.075951e-02 1.906674e-03 1.997706e-02 -1.531259e-01 1.544353e-01 < Transition dipole moment: 0 -> 14 -5.875530e-03 2.029506e-02 -8.194870e-03 2.266202e-02 -1.493411e-02 5.158490e-02 -2.082929e-02 5.760112e-02 < Transition dipole moment: 0 -> 15 -2.890657e-03 -1.905394e-04 9.715054e-03 1.013777e-02 -7.347318e-03 -4.843030e-04 2.469321e-02 2.576766e-02 < Transition dipole moment: 0 -> 16 7.756712e-03 -5.576285e-02 -9.800285e-02 1.130231e-01 1.971560e-02 -1.417350e-01 -2.490985e-01 2.872761e-01 < Transition dipole moment: 0 -> 17 1.564573e-02 -2.718643e-02 -6.099582e-01 6.107642e-01 3.976748e-02 -6.910103e-02 -1.550359e+00 1.552408e+00 < Transition dipole moment: 0 -> 18 3.668559e-02 -6.817286e-01 5.051483e-02 6.845813e-01 9.324548e-02 -1.732782e+00 1.283959e-01 1.740032e+00 < Transition dipole moment: 0 -> 19 -9.222796e-03 -4.013650e-02 -3.694062e-02 5.532276e-02 -2.344201e-02 -1.020168e-01 -9.389370e-02 1.406165e-01 < Transition dipole moment: 0 -> 20 -1.344228e-01 -1.713323e-02 -2.222405e-02 1.373206e-01 -3.416688e-01 -4.354833e-02 -5.648790e-02 3.490343e-01 < Transition dipole moment: 0 -> 21 3.684586e-01 9.549784e-02 1.503402e-02 3.809299e-01 9.365285e-01 2.427313e-01 3.821267e-02 9.682275e-01 < Transition dipole moment: 0 -> 22 -1.032460e-02 -6.823744e-03 -8.235755e-03 1.486569e-02 -2.624253e-02 -1.734423e-02 -2.093321e-02 3.778481e-02 < Transition dipole moment: 0 -> 23 -1.292953e-02 3.126659e-03 -2.502147e-03 1.353549e-02 -3.286361e-02 7.947175e-03 -6.359825e-03 3.440380e-02 < Transition dipole moment: 0 -> 24 -4.809895e-03 3.784798e-02 7.291069e-01 7.301045e-01 -1.222554e-02 9.619999e-02 1.853205e+00 1.855741e+00 < Transition dipole moment: 0 -> 25 -1.433803e-03 2.732771e-02 -7.447553e-02 7.934396e-02 -3.644364e-03 6.946013e-02 -1.892979e-01 2.016723e-01 < Transition dipole moment: 0 -> 26 -1.564092e-04 6.800298e-01 -9.086043e-03 6.800905e-01 -3.975526e-04 1.728464e+00 -2.309442e-02 1.728618e+00 < Transition dipole moment: 0 -> 27 -9.385135e-04 5.785870e-02 2.477682e-03 5.791933e-02 -2.385464e-03 1.470622e-01 6.297640e-03 1.472163e-01 < Transition dipole moment: 0 -> 28 -1.212280e-03 -2.430231e-02 3.027524e-02 3.884150e-02 -3.081309e-03 -6.177033e-02 7.695201e-02 9.872527e-02 < Transition dipole moment: 0 -> 29 3.575980e-03 -4.513131e-02 7.194006e-03 4.584078e-02 9.089237e-03 -1.147124e-01 1.828534e-02 1.165157e-01 < Transition dipole moment: 0 -> 30 1.441197e-03 -1.860083e-02 -2.995827e-02 3.529258e-02 3.663157e-03 -4.727861e-02 -7.614634e-02 8.970480e-02 < Transition dipole moment: 0 -> 31 5.077904e-02 -3.930122e-02 1.225601e-02 6.537053e-02 1.290675e-01 -9.989377e-02 3.115167e-02 1.661554e-01 < Transition dipole moment: 0 -> 32 2.582769e-02 -2.137625e-02 1.884148e-02 3.845796e-02 6.564746e-02 -5.433302e-02 4.789026e-02 9.775041e-02 < Transition dipole moment: 0 -> 33 -1.640064e-03 -3.441107e-02 8.572589e-02 9.238907e-02 -4.168628e-03 -8.746424e-02 2.178935e-01 2.348296e-01 < Transition dipole moment: 0 -> 34 4.463283e-03 1.490670e-01 -3.865713e-01 4.143408e-01 1.134454e-02 3.788907e-01 -9.825665e-01 1.053149e+00 < Transition dipole moment: 0 -> 35 -9.413619e-03 -4.001995e-01 -1.379597e-01 4.234160e-01 -2.392704e-02 -1.017206e+00 -3.506585e-01 1.076216e+00 < Transition dipole moment: 0 -> 36 -3.917131e-02 -8.582583e-04 -1.266631e-03 3.920118e-02 -9.956356e-02 -2.181475e-03 -3.219456e-03 9.963948e-02 < Transition dipole moment: 0 -> 37 1.133638e+00 -1.796536e-02 -3.831389e-04 1.133780e+00 2.881421e+00 -4.566339e-02 -9.738423e-04 2.881783e+00 < Transition dipole moment: 0 -> 38 -8.993912e-02 3.500074e-03 1.002397e-02 9.056366e-02 -2.286025e-01 8.896303e-03 2.547840e-02 2.301899e-01 < Transition dipole moment: 0 -> 39 -6.748190e-02 4.326957e-03 1.928691e-03 6.764799e-02 -1.715219e-01 1.099803e-02 4.902246e-03 1.719441e-01 < Transition dipole moment: 0 -> 40 -5.063326e-03 4.548029e-03 1.931794e-03 7.074861e-03 -1.286969e-02 1.155994e-02 4.910131e-03 1.798251e-02 < Transition dipole moment: 0 -> 41 1.997290e-02 -1.517235e-03 -7.305944e-02 7.575553e-02 5.076605e-02 -3.856427e-03 -1.856986e-01 1.925514e-01 < Transition dipole moment: 0 -> 42 6.241737e-02 -8.617332e-02 2.708448e-03 1.064383e-01 1.586492e-01 -2.190308e-01 6.884190e-03 2.705391e-01 < Transition dipole moment: 0 -> 43 1.151392e+00 -1.245690e-02 3.548968e-03 1.151465e+00 2.926546e+00 -3.166228e-02 9.020578e-03 2.926732e+00 < Transition dipole moment: 0 -> 44 1.805696e-02 3.725866e-04 -1.132685e-02 2.131877e-02 4.589622e-02 9.470209e-04 -2.878999e-02 5.418693e-02 < Transition dipole moment: 0 -> 45 -7.090514e-02 -3.192753e-02 -3.060402e-01 3.157650e-01 -1.802229e-01 -8.115170e-02 -7.778768e-01 8.025946e-01 < Transition dipole moment: 0 -> 46 -2.879698e-01 -2.794646e-01 3.249599e-02 4.025954e-01 -7.319463e-01 -7.103284e-01 8.259659e-02 1.023296e+00 < Transition dipole moment: 0 -> 47 -8.011566e-01 9.601106e-02 1.158386e-02 8.069723e-01 -2.036337e+00 2.440358e-01 2.944325e-02 2.051119e+00 < Transition dipole moment: 0 -> 48 -5.557716e-04 -6.381187e-03 -1.086330e-02 1.261109e-02 -1.412631e-03 -1.621936e-02 -2.761175e-02 3.205420e-02 < Transition dipole moment: 0 -> 49 -2.686288e-03 5.691847e-03 -4.731323e-03 7.873924e-03 -6.827864e-03 1.446724e-02 -1.202583e-02 2.001352e-02 > Transition dipole moment: 0 -> 1 -1.501553e-03 2.550140e-05 -1.467463e-06 1.501770e-03 -3.816568e-03 6.481811e-05 -3.729920e-06 3.817120e-03 > Transition dipole moment: 0 -> 2 -3.334207e-02 5.207392e-04 -2.593133e-04 3.334714e-02 -8.474710e-02 1.323587e-03 -6.591087e-04 8.476000e-02 > Transition dipole moment: 0 -> 3 -9.937350e-03 -9.367936e-05 -4.215981e-03 1.079510e-02 -2.525823e-02 -2.381092e-04 -1.071596e-02 2.743841e-02 > Transition dipole moment: 0 -> 4 -1.105008e+00 1.935695e-02 -4.559669e-03 1.105187e+00 -2.808650e+00 4.920046e-02 -1.158953e-02 2.809105e+00 > Transition dipole moment: 0 -> 5 4.483902e-02 -8.466985e-02 -1.307499e-01 1.620958e-01 1.139695e-01 -2.152093e-01 -3.323332e-01 4.120066e-01 > Transition dipole moment: 0 -> 6 3.903898e-02 -1.350888e-01 7.531733e-02 1.595171e-01 9.922720e-02 -3.433615e-01 1.914376e-01 4.054522e-01 > Transition dipole moment: 0 -> 7 -2.619196e-02 5.593094e-04 -1.286886e-03 2.622952e-02 -6.657333e-02 1.421623e-03 -3.270939e-03 6.666880e-02 > Transition dipole moment: 0 -> 8 -1.012628e-01 9.669419e-04 8.312971e-04 1.012708e-01 -2.573844e-01 2.457722e-03 2.112947e-03 2.574048e-01 > Transition dipole moment: 0 -> 9 3.538781e-02 1.331586e-04 -9.692499e-04 3.540133e-02 8.994686e-02 3.384556e-04 -2.463588e-03 8.998122e-02 > Transition dipole moment: 0 -> 10 1.189268e-03 -2.088828e-03 -9.135175e-03 9.446109e-03 3.022818e-03 -5.309274e-03 -2.321930e-02 2.400962e-02 > Transition dipole moment: 0 -> 11 4.621859e-03 -7.315352e-03 2.688813e-03 9.061217e-03 1.174759e-02 -1.859377e-02 6.834281e-03 2.303132e-02 > Transition dipole moment: 0 -> 12 -1.910454e-03 -2.406816e-03 -4.536288e-02 4.546684e-02 -4.855890e-03 -6.117518e-03 -1.153010e-01 1.155652e-01 > Transition dipole moment: 0 -> 13 1.313269e-01 6.614352e-01 -2.674962e-02 6.748769e-01 3.337997e-01 1.681201e+00 -6.799078e-02 1.715366e+00 > Transition dipole moment: 0 -> 14 3.278741e-03 6.305715e-02 -6.413779e-03 6.346724e-02 8.333730e-03 1.602753e-01 -1.630220e-02 1.613177e-01 > Transition dipole moment: 0 -> 15 -5.584799e-03 1.354557e-01 -2.933079e-03 1.356025e-01 -1.419514e-02 3.442942e-01 -7.455146e-03 3.446673e-01 > Transition dipole moment: 0 -> 16 1.963599e-02 -8.169084e-03 1.991577e-02 2.913665e-02 4.990973e-02 -2.076375e-02 5.062085e-02 7.405798e-02 > Transition dipole moment: 0 -> 17 -2.821949e-02 7.729981e-03 2.689341e-02 3.974100e-02 -7.172680e-02 1.964766e-02 6.835623e-02 1.010116e-01 > Transition dipole moment: 0 -> 18 9.937907e-03 -3.268924e-03 6.929706e-03 1.254865e-02 2.525964e-02 -8.308778e-03 1.761356e-02 3.189550e-02 > Transition dipole moment: 0 -> 19 1.181040e-02 -5.385248e-03 2.483362e-02 2.802134e-02 3.001904e-02 -1.368794e-02 6.312079e-02 7.122315e-02 > Transition dipole moment: 0 -> 20 -1.277356e-01 2.569606e-01 -8.408305e-02 2.990235e-01 -3.246717e-01 6.531287e-01 -2.137178e-01 7.600422e-01 > Transition dipole moment: 0 -> 21 -6.355879e-02 8.217968e-02 2.594707e-01 2.794965e-01 -1.615504e-01 2.088799e-01 6.595090e-01 7.104093e-01 > Transition dipole moment: 0 -> 22 4.412361e-01 -1.092845e-01 -8.511369e-03 4.546481e-01 1.121511e+00 -2.777735e-01 -2.163375e-02 1.155600e+00 > Transition dipole moment: 0 -> 23 -2.884456e-03 -2.022512e-03 1.390714e-01 1.391161e-01 -7.331558e-03 -5.140714e-03 3.534844e-01 3.535978e-01 > Transition dipole moment: 0 -> 24 -2.142720e-02 4.633888e-03 5.284870e-02 5.721523e-02 -5.446251e-02 1.177817e-02 1.343280e-01 1.454266e-01 > Transition dipole moment: 0 -> 25 1.268474e-02 -8.750290e-02 -4.827815e-03 8.854924e-02 3.224140e-02 -2.224102e-01 -1.227108e-02 2.250698e-01 > Transition dipole moment: 0 -> 26 2.963871e-01 -1.222370e-01 -9.776204e-03 3.207535e-01 7.533411e-01 -3.106956e-01 -2.484864e-02 8.152742e-01 > Transition dipole moment: 0 -> 27 6.534698e-02 1.952530e-02 1.925534e-03 6.822883e-02 1.660955e-01 4.962838e-02 4.894220e-03 1.734204e-01 > Transition dipole moment: 0 -> 28 4.233647e-03 -3.196707e-03 -8.192265e-02 8.209423e-02 1.076086e-02 -8.125221e-03 -2.082266e-01 2.086628e-01 > Transition dipole moment: 0 -> 29 3.166241e-01 -1.195730e-02 4.823888e-03 3.168865e-01 8.047784e-01 -3.039244e-02 1.226110e-02 8.054454e-01 > Transition dipole moment: 0 -> 30 3.515519e-02 -4.002841e-03 -5.114254e-03 3.575005e-02 8.935561e-02 -1.017421e-02 -1.299914e-02 9.086758e-02 > Transition dipole moment: 0 -> 31 3.260748e-02 -2.578835e-03 6.445121e-03 3.333823e-02 8.287995e-02 -6.554745e-03 1.638187e-02 8.473734e-02 > Transition dipole moment: 0 -> 32 -6.226524e-03 1.579065e-04 8.174553e-02 8.198248e-02 -1.582625e-02 4.013584e-04 2.077765e-01 2.083787e-01 > Transition dipole moment: 0 -> 33 6.765979e-02 -7.035456e-02 -5.502847e-04 9.761103e-02 1.719741e-01 -1.788235e-01 -1.398684e-03 2.481025e-01 > Transition dipole moment: 0 -> 34 -5.475345e-04 5.183175e-03 -1.221745e-01 1.222856e-01 -1.391694e-03 1.317432e-02 -3.105366e-01 3.108190e-01 > Transition dipole moment: 0 -> 35 1.899485e-02 3.769822e-02 2.249490e-02 4.783284e-02 4.828010e-02 9.581934e-02 5.717634e-02 1.215790e-01 > Transition dipole moment: 0 -> 36 -6.965185e-02 -2.874203e-02 4.433104e-03 7.547938e-02 -1.770374e-01 -7.305498e-02 1.126783e-02 1.918495e-01 > Transition dipole moment: 0 -> 37 1.873343e-02 6.850172e-03 1.492389e-02 2.491162e-02 4.761564e-02 1.741140e-02 3.793276e-02 6.331904e-02 > Transition dipole moment: 0 -> 38 -7.191949e-03 3.206337e-03 4.330456e-03 8.986522e-03 -1.828012e-02 8.149698e-03 1.100692e-02 2.284147e-02 > Transition dipole moment: 0 -> 39 -3.138693e-02 1.849571e-02 -1.520138e-04 3.643150e-02 -7.977765e-02 4.701140e-02 -3.863807e-04 9.259965e-02 > Transition dipole moment: 0 -> 40 -6.744110e-01 -5.139958e-02 7.179120e-03 6.764050e-01 -1.714182e+00 -1.306447e-01 1.824751e-02 1.719250e+00 > Transition dipole moment: 0 -> 41 1.834364e-02 -1.438883e-03 -2.069529e-01 2.077692e-01 4.662490e-02 -3.657277e-03 -5.260219e-01 5.280969e-01 > Transition dipole moment: 0 -> 42 -2.404207e-01 3.051839e-01 -8.485817e-04 3.885100e-01 -6.110886e-01 7.757001e-01 -2.156880e-03 9.874941e-01 > Transition dipole moment: 0 -> 43 3.943799e-01 -1.934486e-02 -5.428908e-03 3.948913e-01 1.002414e+00 -4.916974e-02 -1.379891e-02 1.003714e+00 > Transition dipole moment: 0 -> 44 -3.838150e-03 2.743361e-02 1.475894e-01 1.501664e-01 -9.755605e-03 6.972930e-02 3.751348e-01 3.816851e-01 > Transition dipole moment: 0 -> 45 -9.075865e-03 1.480214e-01 -3.750829e-02 1.529692e-01 -2.306855e-02 3.762330e-01 -9.533657e-02 3.888091e-01 > Transition dipole moment: 0 -> 46 1.401735e-02 1.515256e-02 5.042805e-01 5.047028e-01 3.562855e-02 3.851398e-02 1.281754e+00 1.282827e+00 > Transition dipole moment: 0 -> 47 -4.301710e-01 -3.887729e-02 2.781503e-03 4.319331e-01 -1.093386e+00 -9.881623e-02 7.069878e-03 1.097865e+00 > Transition dipole moment: 0 -> 48 1.147691e-02 -8.866034e-04 -1.484080e-01 1.488538e-01 2.917140e-02 -2.253522e-03 -3.772156e-01 3.783486e-01 > Transition dipole moment: 0 -> 49 -1.227464e-01 2.086076e-01 -2.437840e-03 2.420532e-01 -3.119903e-01 5.302277e-01 -6.196373e-03 6.152380e-01 < Core kinetic: 1.219377e-05 3.318121e-04 < Core repulsion: 2.185232e+01 5.946368e+02 > Core kinetic: 1.874187e-02 5.099963e-01 > Core repulsion: 2.182539e+01 5.939037e+02 < (inc. core rep.): -1.202048e+01 -3.270966e+02 < Total: -1.202047e+01 -3.270963e+02 < Error: -1.159956e-07 -3.156427e-06 > (inc. core rep.): 3.782288e+00 1.029221e+02 > Total: 3.801030e+00 1.034321e+02 > Error: 1.489568e-02 4.053354e-01 < Atom coordinates: 0 C 3.771198e-05 3.777438e-02 -2.448783e-06 1.995632e-05 1.998934e-02 -1.295840e-06 < Atom coordinates: 1 C 2.822832e+00 -2.833345e-02 3.780030e-03 1.493778e+00 -1.499341e-02 2.000306e-03 < Atom coordinates: 2 H -6.615229e-01 1.967530e+00 1.883311e-03 -3.500628e-01 1.041172e+00 9.966052e-04 < Atom coordinates: 3 H -6.956702e-01 -9.835628e-01 -1.738493e+00 -3.681328e-01 -5.204790e-01 -9.199708e-01 < Atom coordinates: 4 H -6.992724e-01 -9.841531e-01 1.703748e+00 -3.700390e-01 -5.207914e-01 9.015848e-01 < Atom coordinates: 5 H 3.499673e+00 9.826517e-01 -1.702084e+00 1.851947e+00 5.199969e-01 -9.007039e-01 < Atom coordinates: 6 H 3.458307e+00 9.902116e-01 1.719660e+00 1.830057e+00 5.239974e-01 9.100049e-01 < Atom coordinates: 7 H 3.514985e+00 -1.965593e+00 3.607936e-07 1.860050e+00 -1.040147e+00 1.909237e-07 > Atom coordinates: 0 C -1.078857e-05 3.782622e-02 -1.191972e-06 -5.709068e-06 2.001677e-02 -6.307646e-07 > Atom coordinates: 1 C 2.823100e+00 -2.835847e-02 3.779240e-03 1.493920e+00 -1.500666e-02 1.999888e-03 > Atom coordinates: 2 H -6.645414e-01 1.971228e+00 1.873043e-03 -3.516602e-01 1.043129e+00 9.911715e-04 > Atom coordinates: 3 H -6.988333e-01 -9.856315e-01 -1.741541e+00 -3.698067e-01 -5.215737e-01 -9.215838e-01 > Atom coordinates: 4 H -7.024790e-01 -9.862664e-01 1.706771e+00 -3.717359e-01 -5.219097e-01 9.031842e-01 > Atom coordinates: 5 H 3.501955e+00 9.856994e-01 -1.707160e+00 1.853155e+00 5.216096e-01 -9.033904e-01 > Atom coordinates: 6 H 3.460466e+00 9.932787e-01 1.724773e+00 1.831200e+00 5.256204e-01 9.127104e-01 > Atom coordinates: 7 H 3.517317e+00 -1.971544e+00 -5.328067e-06 1.861284e+00 -1.043296e+00 -2.819491e-06 < Center of Mass: 1.409688e+00 4.008515e-03 9.965585e-04 7.459748e-01 2.121215e-03 5.273561e-04 > Center of Mass: 1.409688e+00 4.008511e-03 9.965585e-04 7.459748e-01 2.121213e-03 5.273560e-04 < Atom momenta: 0 C 3.194647e-03 -1.706089e-03 -2.076096e-04 2.661897e-01 -1.421576e-01 -1.729880e-02 < Atom momenta: 1 C -3.458992e-03 1.054058e-03 4.898677e-05 -2.882160e-01 8.782801e-02 4.081759e-03 < Atom momenta: 2 H -8.438019e-04 9.632788e-04 -4.550905e-05 -7.030868e-02 8.026395e-02 -3.791982e-03 < Atom momenta: 3 H -4.407304e-04 2.819891e-04 3.918495e-04 -3.672328e-02 2.349637e-02 3.265034e-02 < Atom momenta: 4 H -5.240698e-04 1.155957e-04 -2.036059e-04 -4.366743e-02 9.631858e-03 -1.696519e-02 < Atom momenta: 5 H 6.366409e-04 -4.228043e-05 -5.214662e-05 5.304727e-02 -3.522962e-03 -4.345049e-03 < Atom momenta: 6 H 7.652977e-04 -3.466620e-05 6.550998e-05 6.376743e-02 -2.888515e-03 5.458533e-03 < Atom momenta: 7 H 6.710090e-04 -6.318864e-04 2.524948e-06 5.591095e-02 -5.265111e-02 2.103880e-04 > Atom momenta: 0 C -8.896188e-04 2.688802e-03 -9.979654e-05 -7.412632e-02 2.240409e-01 -8.315416e-03 > Atom momenta: 1 C 1.922872e-02 -1.066767e-03 -1.806169e-05 1.602208e+00 -8.888694e-02 -1.504967e-03 > Atom momenta: 2 H -2.228439e-02 2.721084e-02 -1.182069e-04 -1.856817e+00 2.267308e+00 -9.849432e-03 > Atom momenta: 3 H -2.291082e-02 -1.440397e-02 -2.124372e-02 -1.909014e+00 -1.200192e+00 -1.770105e+00 > Atom momenta: 4 H -2.330281e-02 -1.488605e-02 2.124809e-02 -1.941676e+00 -1.240360e+00 1.770469e+00 > Atom momenta: 5 H 1.683574e-02 2.160241e-02 -3.610647e-02 1.402816e+00 1.799992e+00 -3.008524e+00 > Atom momenta: 6 H 1.609499e-02 2.174759e-02 3.637618e-02 1.341094e+00 1.812090e+00 3.030998e+00 > Atom momenta: 7 H 1.722819e-02 -4.289286e-02 -3.800950e-05 1.435516e+00 -3.573991e+00 -3.167092e-03 < Energy of MO: 0 occ -1.296572e+00 -3.528180e+01 < Energy of MO: 1 occ -8.489727e-01 -2.310191e+01 < Energy of MO: 2 occ -5.677289e-01 -1.544881e+01 < Energy of MO: 3 occ -5.624137e-01 -1.530418e+01 < Energy of MO: 4 occ -4.997497e-01 -1.359899e+01 < Energy of MO: 5 occ -4.380773e-01 -1.192079e+01 < Energy of MO: 6 occ -4.317393e-01 -1.174832e+01 < Energy of MO: 7 unocc 1.407236e-01 3.829314e+00 < Energy of MO: 8 unocc 1.509300e-01 4.107047e+00 < Energy of MO: 9 unocc 1.615397e-01 4.395755e+00 < Energy of MO: 10 unocc 1.658977e-01 4.514342e+00 < Energy of MO: 11 unocc 1.793072e-01 4.879236e+00 < Energy of MO: 12 unocc 1.903717e-01 5.180319e+00 < Energy of MO: 13 unocc 1.963417e-01 5.342773e+00 > Energy of MO: 0 occ -3.517206e+00 -9.570881e+01 > Energy of MO: 1 occ -3.068685e+00 -8.350383e+01 > Energy of MO: 2 occ -2.769616e+00 -7.536570e+01 > Energy of MO: 3 occ -2.767767e+00 -7.531538e+01 > Energy of MO: 4 occ -2.673369e+00 -7.274665e+01 > Energy of MO: 5 occ -2.608018e+00 -7.096834e+01 > Energy of MO: 6 occ -2.547862e+00 -6.933141e+01 > Energy of MO: 7 unocc -2.484944e+00 -6.761931e+01 > Energy of MO: 8 unocc -2.450481e+00 -6.668153e+01 > Energy of MO: 9 unocc -2.448559e+00 -6.662921e+01 > Energy of MO: 10 unocc -2.396637e+00 -6.521633e+01 > Energy of MO: 11 unocc -2.046644e+00 -5.569245e+01 > Energy of MO: 12 unocc -1.978164e+00 -5.382902e+01 > Energy of MO: 13 unocc -1.958989e+00 -5.330724e+01 < Electronic energy(SCF): -1.229908e+01 -3.346776e+02 > Electronic energy(SCF): 3.808315e+00 1.036304e+02 < Core repulsion energy: 2.185214e+01 5.946319e+02 > Core repulsion energy: 2.180434e+01 5.933311e+02 < Total Dipole moment(SCF): -1.954015e-02 -3.361142e-02 -1.465172e-02 4.154778e-02 -4.966612e-02 -8.543171e-02 -3.724097e-02 1.056039e-01 > Total Dipole moment(SCF): 6.777502e+00 -1.690878e-01 -1.807737e-02 6.779635e+00 1.722669e+01 -4.297785e-01 -4.594811e-02 1.723212e+01 < Electronic Dipole moment(SCF): 8.102830e-03 -2.238421e-02 -5.336749e-04 2.381163e-02 2.059534e-02 -5.689500e-02 -1.356466e-03 6.052313e-02 > Electronic Dipole moment(SCF): 6.808235e+00 -1.574828e-01 -3.952630e-03 6.810058e+00 1.730481e+01 -4.002814e-01 -1.004659e-02 1.730944e+01 < Core Dipole moment: -2.764298e-02 -1.122720e-02 -1.411805e-02 3.300763e-02 -7.026146e-02 -2.853671e-02 -3.588450e-02 8.389705e-02 > Core Dipole moment: -3.073381e-02 -1.160502e-02 -1.412474e-02 3.575964e-02 -7.811757e-02 -2.949703e-02 -3.590153e-02 9.089197e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.698763e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.685468e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.257620e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.740639e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.819700e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.837691e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.848852e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.337816e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -7.765887e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.551649e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Excitation energies: 1 2.785864e-01 7.580782e+00 -6.391395e-01 (6 -> 9) < Excitation energies: 2 2.791813e-01 7.596971e+00 9.099770e-01 (6 -> 7) < Excitation energies: 3 2.837315e-01 7.720788e+00 9.017335e-01 (5 -> 7) < Excitation energies: 4 2.901042e-01 7.894201e+00 8.681945e-01 (6 -> 8) < Excitation energies: 5 2.945310e-01 8.014661e+00 8.258180e-01 (5 -> 8) < Excitation energies: 6 3.063516e-01 8.336318e+00 5.971047e-01 (5 -> 13) < Excitation energies: 7 3.213212e-01 8.743666e+00 9.390096e-01 (4 -> 7) < Excitation energies: 8 3.312399e-01 9.013567e+00 7.350918e-01 (6 -> 10) < Excitation energies: 9 3.371127e-01 9.173378e+00 7.252373e-01 (6 -> 11) < Excitation energies: 10 3.403723e-01 9.262075e+00 8.915866e-01 (5 -> 11) < Excitation energies: 11 3.506913e-01 9.542873e+00 6.574176e-01 (5 -> 10) < Excitation energies: 12 3.544398e-01 9.644875e+00 -6.199745e-01 (5 -> 9) < Excitation energies: 13 3.572990e-01 9.722679e+00 7.044013e-01 (5 -> 12) < Excitation energies: 14 3.660039e-01 9.959554e+00 6.199205e-01 (6 -> 12) < Excitation energies: 15 3.672254e-01 9.992792e+00 6.634829e-01 (6 -> 13) < Excitation energies: 16 3.991905e-01 1.086261e+01 9.033115e-01 (4 -> 8) < Excitation energies: 17 4.017618e-01 1.093258e+01 9.525908e-01 (4 -> 9) < Excitation energies: 18 4.075214e-01 1.108931e+01 9.360190e-01 (4 -> 10) < Excitation energies: 19 4.146246e-01 1.128260e+01 9.605376e-01 (4 -> 12) < Excitation energies: 20 4.178674e-01 1.137084e+01 8.669145e-01 (4 -> 13) < Excitation energies: 21 4.190120e-01 1.140199e+01 8.272289e-01 (4 -> 11) < Excitation energies: 22 4.282028e-01 1.165208e+01 8.720522e-01 (3 -> 7) < Excitation energies: 23 4.341174e-01 1.181303e+01 8.508317e-01 (2 -> 7) < Excitation energies: 24 4.744123e-01 1.290952e+01 8.918844e-01 (3 -> 8) < Excitation energies: 25 4.769977e-01 1.297987e+01 8.697416e-01 (3 -> 9) < Excitation energies: 26 4.806588e-01 1.307950e+01 8.768296e-01 (2 -> 8) < Excitation energies: 27 4.827286e-01 1.313582e+01 8.719005e-01 (3 -> 10) < Excitation energies: 28 4.852430e-01 1.320424e+01 8.749634e-01 (2 -> 9) < Excitation energies: 29 4.895057e-01 1.332024e+01 8.844117e-01 (2 -> 10) < Excitation energies: 30 4.944463e-01 1.345468e+01 -8.750951e-01 (3 -> 11) < Excitation energies: 31 4.970186e-01 1.352467e+01 7.243160e-01 (3 -> 12) < Excitation energies: 32 4.978325e-01 1.354682e+01 8.227776e-01 (2 -> 11) < Excitation energies: 33 5.072959e-01 1.380433e+01 -7.404936e-01 (2 -> 12) < Excitation energies: 34 5.152214e-01 1.402000e+01 7.093920e-01 (3 -> 13) < Excitation energies: 35 5.155045e-01 1.402770e+01 -7.842037e-01 (2 -> 13) < Excitation energies: 36 7.253921e-01 1.973908e+01 9.894214e-01 (1 -> 7) < Excitation energies: 37 7.454535e-01 2.028498e+01 9.789500e-01 (1 -> 8) < Excitation energies: 38 7.498308e-01 2.040410e+01 9.842753e-01 (1 -> 9) < Excitation energies: 39 7.530798e-01 2.049251e+01 9.710538e-01 (1 -> 10) < Excitation energies: 40 7.742340e-01 2.106815e+01 9.738710e-01 (1 -> 11) < Excitation energies: 41 7.770301e-01 2.114423e+01 9.848195e-01 (1 -> 12) < Excitation energies: 42 7.811015e-01 2.125502e+01 9.831568e-01 (1 -> 13) < Excitation energies: 43 1.131928e+00 3.080158e+01 9.018757e-01 (0 -> 7) < Excitation energies: 44 1.188833e+00 3.235004e+01 9.883835e-01 (0 -> 8) < Excitation energies: 45 1.193207e+00 3.246907e+01 9.915019e-01 (0 -> 9) < Excitation energies: 46 1.196945e+00 3.257080e+01 9.814467e-01 (0 -> 10) < Excitation energies: 47 1.206703e+00 3.283633e+01 9.123720e-01 (0 -> 11) < Excitation energies: 48 1.218136e+00 3.314742e+01 9.936689e-01 (0 -> 12) < Excitation energies: 49 1.223444e+00 3.329187e+01 9.936169e-01 (0 -> 13) > Excitation energies: 1 -5.219240e-02 -1.420239e+00 1.322736e-03 (6 -> 7) > Excitation energies: 2 -3.360618e-02 -9.144780e-01 3.009666e-02 (6 -> 7) > Excitation energies: 3 -1.967418e-02 -5.353660e-01 3.112874e-02 (6 -> 8) > Excitation energies: 4 2.669214e-02 7.263360e-01 9.777908e-01 (6 -> 7) > Excitation energies: 5 5.917376e-02 1.610213e+00 9.246982e-01 (6 -> 8) > Excitation energies: 6 6.027940e-02 1.640299e+00 9.250494e-01 (6 -> 9) > Excitation energies: 7 9.536640e-02 2.595073e+00 2.006294e-02 (6 -> 7) > Excitation energies: 8 9.804977e-02 2.668091e+00 7.596223e-02 (6 -> 7) > Excitation energies: 9 1.585925e-01 4.315557e+00 8.468299e-02 (6 -> 11) > Excitation energies: 10 2.086879e-01 5.678731e+00 4.840096e-02 (6 -> 8) > Excitation energies: 11 2.102140e-01 5.720259e+00 4.993473e-02 (6 -> 9) > Excitation energies: 12 2.127977e-01 5.790567e+00 1.848982e-01 (6 -> 10) > Excitation energies: 13 2.677153e-01 7.284964e+00 9.278849e-01 (5 -> 11) > Excitation energies: 14 2.797601e-01 7.612721e+00 8.311822e-02 (5 -> 11) > Excitation energies: 15 2.827582e-01 7.694303e+00 1.682694e-01 (5 -> 11) > Excitation energies: 16 3.159515e-01 8.597546e+00 6.281300e-02 (5 -> 12) > Excitation energies: 17 3.178192e-01 8.648369e+00 7.905880e-02 (5 -> 12) > Excitation energies: 18 3.178711e-01 8.649781e+00 2.780312e-02 (5 -> 9) > Excitation energies: 19 3.197425e-01 8.700705e+00 8.408441e-02 (5 -> 12) > Excitation energies: 20 3.221729e-01 8.766840e+00 6.538660e-01 (5 -> 13) > Excitation energies: 21 3.230569e-01 8.790897e+00 8.986274e-01 (5 -> 12) > Excitation energies: 22 3.483888e-01 9.480217e+00 4.787917e-01 (6 -> 11) > Excitation energies: 23 3.682948e-01 1.002189e+01 9.039125e-01 (6 -> 12) > Excitation energies: 24 3.697412e-01 1.006125e+01 1.516742e-01 (6 -> 12) > Excitation energies: 25 3.868012e-01 1.052548e+01 8.868994e-01 (6 -> 13) > Excitation energies: 26 4.211465e-01 1.146007e+01 5.980432e-01 (6 -> 11) > Excitation energies: 27 5.117674e-01 1.392601e+01 2.721989e-01 (4 -> 11) > Excitation energies: 28 5.553491e-01 1.511194e+01 1.443793e-01 (4 -> 10) > Excitation energies: 29 5.782108e-01 1.573404e+01 9.247986e-01 (4 -> 11) > Excitation energies: 30 5.853904e-01 1.592941e+01 9.415791e-02 (4 -> 11) > Excitation energies: 31 5.863062e-01 1.595433e+01 8.733469e-02 (4 -> 11) > Excitation energies: 32 6.194697e-01 1.685676e+01 9.253592e-01 (4 -> 12) > Excitation energies: 33 6.364223e-01 1.731807e+01 9.280719e-01 (4 -> 13) > Excitation energies: 34 7.144438e-01 1.944116e+01 7.526460e-01 (3 -> 11) > Excitation energies: 35 7.197727e-01 1.958617e+01 7.514964e-01 (2 -> 11) > Excitation energies: 36 7.845859e-01 2.134984e+01 8.049888e-01 (3 -> 12) > Excitation energies: 37 7.881764e-01 2.144754e+01 8.039340e-01 (2 -> 12) > Excitation energies: 38 8.018467e-01 2.181953e+01 7.465996e-01 (3 -> 13) > Excitation energies: 39 8.074610e-01 2.197231e+01 7.452757e-01 (2 -> 13) > Excitation energies: 40 9.004872e-01 2.450370e+01 9.453264e-01 (1 -> 11) > Excitation energies: 41 9.351362e-01 2.544655e+01 9.471638e-01 (1 -> 12) > Excitation energies: 42 9.529033e-01 2.593003e+01 9.349078e-01 (1 -> 13) > Excitation energies: 43 1.005953e+00 2.737360e+01 9.732348e-01 (0 -> 7) > Excitation energies: 44 1.050332e+00 2.858121e+01 9.928558e-01 (0 -> 8) > Excitation energies: 45 1.052035e+00 2.862757e+01 9.951283e-01 (0 -> 9) > Excitation energies: 46 1.076051e+00 2.928106e+01 9.835958e-01 (0 -> 10) > Excitation energies: 47 1.423546e+00 3.873697e+01 9.857510e-01 (0 -> 11) > Excitation energies: 48 1.481352e+00 4.030997e+01 9.790578e-01 (0 -> 12) > Excitation energies: 49 1.499715e+00 4.080964e+01 9.779593e-01 (0 -> 13) < Total dipole moment: 0 -1.954015e-02 -3.361142e-02 -1.465172e-02 4.154778e-02 -4.966612e-02 -8.543171e-02 -3.724097e-02 1.056039e-01 < Total dipole moment: 1 -1.954157e-02 -2.151432e-02 3.891714e-03 2.932379e-02 -4.966973e-02 -5.468397e-02 9.891752e-03 7.453365e-02 < Total dipole moment: 2 -7.293272e-03 -3.591358e-02 -1.055962e-02 3.813768e-02 -1.853765e-02 -9.128324e-02 -2.683989e-02 9.693634e-02 < Total dipole moment: 3 -6.809853e-02 -3.933995e-02 -2.058071e-02 8.129334e-02 -1.730892e-01 -9.999220e-02 -5.231097e-02 2.066271e-01 < Total dipole moment: 4 4.241846e-02 -6.000852e-02 -3.944121e-02 8.340238e-02 1.078170e-01 -1.525265e-01 -1.002496e-01 2.119877e-01 < Total dipole moment: 5 -2.812597e-03 -5.830882e-02 -4.272713e-02 7.234249e-02 -7.148911e-03 -1.482063e-01 -1.086015e-01 1.838763e-01 < Total dipole moment: 6 4.814189e-03 -2.524830e-02 -1.304356e-02 2.882338e-02 1.223645e-02 -6.417478e-02 -3.315344e-02 7.326175e-02 < Total dipole moment: 7 -6.473876e-02 -5.227435e-02 -2.658490e-02 8.735258e-02 -1.645496e-01 -1.328682e-01 -6.757208e-02 2.220281e-01 < Total dipole moment: 8 2.771431e-02 -9.029298e-03 -4.497075e-03 2.949296e-02 7.044276e-02 -2.295019e-02 -1.143043e-02 7.496365e-02 < Total dipole moment: 9 -1.526703e-02 -3.266436e-02 6.189572e-03 3.658351e-02 -3.880493e-02 -8.302453e-02 1.573233e-02 9.298603e-02 < Total dipole moment: 10 -3.105995e-02 -3.273812e-02 -1.589970e-02 4.784668e-02 -7.894653e-02 -8.321201e-02 -4.041302e-02 1.216142e-01 < Total dipole moment: 11 -1.970678e-02 -1.381786e-02 2.836042e-03 2.423496e-02 -5.008964e-02 -3.512149e-02 7.208502e-03 6.159914e-02 < Total dipole moment: 12 -1.767200e-02 -2.051929e-02 7.393417e-03 2.807140e-02 -4.491775e-02 -5.215485e-02 1.879220e-02 7.135040e-02 < Total dipole moment: 13 2.142012e-02 -1.050545e-02 1.863897e-03 2.393032e-02 5.444453e-02 -2.670219e-02 4.737556e-03 6.082482e-02 < Total dipole moment: 14 2.362728e-02 -1.959901e-02 -8.844318e-03 3.194670e-02 6.005457e-02 -4.981573e-02 -2.248002e-02 8.120043e-02 < Total dipole moment: 15 2.885893e-02 -1.745724e-02 -4.322779e-03 3.400411e-02 7.335210e-02 -4.437188e-02 -1.098741e-02 8.642984e-02 < Total dipole moment: 16 1.509618e-03 -7.580841e-02 -5.727148e-02 9.502219e-02 3.837068e-03 -1.926858e-01 -1.455696e-01 2.415224e-01 < Total dipole moment: 17 -9.266387e-02 -5.471485e-02 1.623959e-02 1.088303e-01 -2.355281e-01 -1.390713e-01 4.127693e-02 2.766191e-01 < Total dipole moment: 18 6.337502e-03 -8.370572e-03 -2.996803e-02 3.175395e-02 1.610833e-02 -2.127588e-02 -7.617114e-02 8.071049e-02 < Total dipole moment: 19 3.440502e-02 -2.581336e-02 -8.536452e-03 4.385095e-02 8.744885e-02 -6.561103e-02 -2.169750e-02 1.114580e-01 < Total dipole moment: 20 -3.421191e-02 -2.993257e-02 -1.708051e-02 4.856087e-02 -8.695803e-02 -7.608103e-02 -4.341435e-02 1.234294e-01 < Total dipole moment: 21 -2.873701e-02 -4.020938e-02 -1.700134e-02 5.226524e-02 -7.304220e-02 -1.022021e-01 -4.321310e-02 1.328450e-01 < Total dipole moment: 22 -9.856972e-02 -5.747915e-02 -1.457834e-02 1.150320e-01 -2.505393e-01 -1.460975e-01 -3.705445e-02 2.923823e-01 < Total dipole moment: 23 -5.227421e-02 -2.925049e-02 -2.784628e-02 6.605755e-02 -1.328678e-01 -7.434735e-02 -7.077819e-02 1.679016e-01 < Total dipole moment: 24 -3.360095e-02 -8.217558e-02 -4.686902e-02 1.003920e-01 -8.540510e-02 -2.088695e-01 -1.191292e-01 2.551711e-01 < Total dipole moment: 25 -1.033988e-01 -5.058208e-02 2.062181e-02 1.169406e-01 -2.628136e-01 -1.285668e-01 5.241542e-02 2.972335e-01 < Total dipole moment: 26 -1.798655e-03 -5.862471e-02 -5.750865e-02 8.214218e-02 -4.571726e-03 -1.490092e-01 -1.461724e-01 2.087846e-01 < Total dipole moment: 27 -3.653976e-02 -1.674361e-02 -1.532160e-02 4.301458e-02 -9.287483e-02 -4.255801e-02 -3.894362e-02 1.093322e-01 < Total dipole moment: 28 -7.641884e-02 -3.143428e-02 9.178216e-03 8.313960e-02 -1.942374e-01 -7.989798e-02 2.332870e-02 2.113198e-01 < Total dipole moment: 29 -5.327940e-03 6.623687e-03 -2.602151e-02 2.737479e-02 -1.354228e-02 1.683574e-02 -6.614009e-02 6.957979e-02 < Total dipole moment: 30 -7.119836e-02 -5.232363e-02 -9.021794e-03 8.881645e-02 -1.809682e-01 -1.329934e-01 -2.293112e-02 2.257490e-01 < Total dipole moment: 31 -1.557450e-02 -2.676567e-02 -7.025310e-03 3.175407e-02 -3.958644e-02 -6.803155e-02 -1.785656e-02 8.071081e-02 < Total dipole moment: 32 -2.331496e-02 -2.724836e-02 -2.176063e-02 4.194742e-02 -5.926074e-02 -6.925843e-02 -5.531002e-02 1.066197e-01 < Total dipole moment: 33 -8.699020e-03 -1.574592e-02 -7.471207e-03 1.947886e-02 -2.211071e-02 -4.002215e-02 -1.898992e-02 4.951033e-02 < Total dipole moment: 34 -2.944720e-02 -2.209402e-02 -8.539725e-03 3.779167e-02 -7.484734e-02 -5.615740e-02 -2.170582e-02 9.605686e-02 < Total dipole moment: 35 -2.107257e-02 -1.304572e-02 -1.381677e-02 2.837511e-02 -5.356113e-02 -3.315891e-02 -3.511874e-02 7.212235e-02 < Total dipole moment: 36 -3.965060e-02 -5.006000e-02 -2.304228e-02 6.789050e-02 -1.007818e-01 -1.272399e-01 -5.856765e-02 1.725605e-01 < Total dipole moment: 37 3.107745e-02 -8.285539e-02 -6.237263e-02 1.082643e-01 7.899100e-02 -2.105974e-01 -1.585355e-01 2.751806e-01 < Total dipole moment: 38 -6.955246e-02 -5.144557e-02 2.311789e-02 8.954680e-02 -1.767848e-01 -1.307616e-01 5.875983e-02 2.276053e-01 < Total dipole moment: 39 3.990340e-02 -1.335110e-03 -2.596584e-02 4.762655e-02 1.014244e-01 -3.393512e-03 -6.599859e-02 1.210547e-01 < Total dipole moment: 40 3.911667e-03 -4.029084e-02 -1.353672e-02 4.268367e-02 9.942468e-03 -1.024091e-01 -3.440691e-02 1.084911e-01 < Total dipole moment: 41 6.894290e-02 -2.008336e-02 -3.028286e-03 7.187235e-02 1.752354e-01 -5.104681e-02 -7.697136e-03 1.826813e-01 < Total dipole moment: 42 -4.334433e-03 -2.307551e-02 -1.085233e-02 2.586580e-02 -1.101703e-02 -5.865211e-02 -2.758387e-02 6.574431e-02 < Total dipole moment: 43 -8.564813e-02 -7.401196e-02 -3.340488e-02 1.180223e-01 -2.176959e-01 -1.881197e-01 -8.490674e-02 2.999828e-01 < Total dipole moment: 44 -1.999648e-02 -1.097586e-01 -7.549073e-02 1.347059e-01 -5.082600e-02 -2.789787e-01 -1.918783e-01 3.423882e-01 < Total dipole moment: 45 -1.238610e-01 -7.798164e-02 1.156194e-02 1.468208e-01 -3.148233e-01 -1.982096e-01 2.938752e-02 3.731814e-01 < Total dipole moment: 46 -1.213685e-02 -2.692903e-02 -3.874018e-02 4.871629e-02 -3.084881e-02 -6.844679e-02 -9.846773e-02 1.238245e-01 < Total dipole moment: 47 -5.583105e-02 -6.873384e-02 -2.688684e-02 9.254377e-02 -1.419084e-01 -1.747040e-01 -6.833954e-02 2.352228e-01 < Total dipole moment: 48 1.817865e-02 -4.576205e-02 -1.527956e-02 5.155670e-02 4.620552e-02 -1.163155e-01 -3.883679e-02 1.310441e-01 < Total dipole moment: 49 -5.731818e-02 -4.923919e-02 -2.265052e-02 7.888547e-02 -1.456883e-01 -1.251536e-01 -5.757188e-02 2.005069e-01 > Total dipole moment: 0 6.777502e+00 -1.690878e-01 -1.807737e-02 6.779635e+00 1.722669e+01 -4.297785e-01 -4.594811e-02 1.723212e+01 > Total dipole moment: 1 6.777504e+00 -1.690878e-01 -1.807737e-02 6.779637e+00 1.722670e+01 -4.297785e-01 -4.594809e-02 1.723212e+01 > Total dipole moment: 2 6.778537e+00 -1.691008e-01 -1.807335e-02 6.780670e+00 1.722933e+01 -4.298115e-01 -4.593789e-02 1.723475e+01 > Total dipole moment: 3 6.778727e+00 -1.691206e-01 -1.808424e-02 6.780861e+00 1.722981e+01 -4.298617e-01 -4.596556e-02 1.723523e+01 > Total dipole moment: 4 7.867012e+00 -1.827354e-01 -1.381596e-02 7.869146e+00 1.999595e+01 -4.644672e-01 -3.511668e-02 2.000138e+01 > Total dipole moment: 5 7.918222e+00 -2.012857e-01 -2.477403e-02 7.920819e+00 2.012612e+01 -5.116174e-01 -6.296932e-02 2.013272e+01 > Total dipole moment: 6 7.912066e+00 -2.018867e-01 -2.089486e-02 7.914668e+00 2.011047e+01 -5.131449e-01 -5.310944e-02 2.011708e+01 > Total dipole moment: 7 6.777985e+00 -1.691165e-01 -1.807782e-02 6.780119e+00 1.722792e+01 -4.298513e-01 -4.594924e-02 1.723335e+01 > Total dipole moment: 8 6.784052e+00 -1.695056e-01 -1.807594e-02 6.786193e+00 1.724334e+01 -4.308404e-01 -4.594447e-02 1.724879e+01 > Total dipole moment: 9 6.773741e+00 -1.719340e-01 -1.828665e-02 6.775947e+00 1.721714e+01 -4.370127e-01 -4.648003e-02 1.722274e+01 > Total dipole moment: 10 6.780477e+00 -1.691770e-01 -1.809645e-02 6.782611e+00 1.723426e+01 -4.300053e-01 -4.599660e-02 1.723968e+01 > Total dipole moment: 11 6.780705e+00 -1.691953e-01 -1.808323e-02 6.782839e+00 1.723484e+01 -4.300516e-01 -4.596298e-02 1.724026e+01 > Total dipole moment: 12 6.742784e+00 -1.771571e-01 -1.971137e-02 6.745139e+00 1.713845e+01 -4.502884e-01 -5.010132e-02 1.714444e+01 > Total dipole moment: 13 6.653749e+00 -5.312457e-01 -4.016683e-02 6.675044e+00 1.691215e+01 -1.350292e+00 -1.020939e-01 1.696627e+01 > Total dipole moment: 14 6.776510e+00 -1.717986e-01 -1.825387e-02 6.778712e+00 1.722417e+01 -4.366686e-01 -4.639673e-02 1.722977e+01 > Total dipole moment: 15 6.774928e+00 -1.785509e-01 -1.877124e-02 6.777306e+00 1.722015e+01 -4.538312e-01 -4.771173e-02 1.722620e+01 > Total dipole moment: 16 6.779647e+00 -1.710895e-01 -1.806843e-02 6.781830e+00 1.723215e+01 -4.348663e-01 -4.592537e-02 1.723769e+01 > Total dipole moment: 17 6.779905e+00 -1.721669e-01 -1.807058e-02 6.782115e+00 1.723280e+01 -4.376047e-01 -4.593085e-02 1.723842e+01 > Total dipole moment: 18 6.778752e+00 -1.694034e-01 -1.808317e-02 6.780892e+00 1.722987e+01 -4.305807e-01 -4.596285e-02 1.723531e+01 > Total dipole moment: 19 6.780082e+00 -1.730132e-01 -1.806370e-02 6.782314e+00 1.723325e+01 -4.397557e-01 -4.591334e-02 1.723892e+01 > Total dipole moment: 20 6.575954e+00 9.820373e-02 -2.458377e-02 6.576733e+00 1.671441e+01 2.496090e-01 -6.248573e-02 1.671639e+01 > Total dipole moment: 21 6.914550e+00 -6.150682e-01 -1.593530e-02 6.941871e+00 1.757504e+01 -1.563348e+00 -4.050349e-02 1.764448e+01 > Total dipole moment: 22 6.638914e+00 -1.367712e-01 -2.380071e-02 6.640366e+00 1.687444e+01 -3.476379e-01 -6.049537e-02 1.687813e+01 > Total dipole moment: 23 6.568051e+00 -6.828493e-01 -1.810762e-02 6.603477e+00 1.669432e+01 -1.735630e+00 -4.602500e-02 1.678437e+01 > Total dipole moment: 24 6.767162e+00 -1.835001e-01 -1.840595e-02 6.769674e+00 1.720041e+01 -4.664107e-01 -4.678326e-02 1.720680e+01 > Total dipole moment: 25 6.470405e+00 7.627810e-01 -1.135394e-02 6.515221e+00 1.644613e+01 1.938796e+00 -2.885883e-02 1.656004e+01 > Total dipole moment: 26 6.340790e+00 -1.766015e-01 -3.334389e-02 6.343336e+00 1.611668e+01 -4.488762e-01 -8.475174e-02 1.612316e+01 > Total dipole moment: 27 6.684690e+00 -2.036803e-01 -2.059407e-02 6.687824e+00 1.699079e+01 -5.177037e-01 -5.234492e-02 1.699876e+01 > Total dipole moment: 28 6.725147e+00 -1.908532e-01 -1.906741e-02 6.727881e+00 1.709362e+01 -4.851006e-01 -4.846452e-02 1.710057e+01 > Total dipole moment: 29 5.747623e+00 -5.312226e-01 -4.210444e-02 5.772273e+00 1.460900e+01 -1.350233e+00 -1.070188e-01 1.467166e+01 > Total dipole moment: 30 6.766911e+00 -1.730699e-01 -1.834079e-02 6.769149e+00 1.719978e+01 -4.398999e-01 -4.661766e-02 1.720546e+01 > Total dipole moment: 31 6.768606e+00 -1.723838e-01 -1.830583e-02 6.770825e+00 1.720408e+01 -4.381559e-01 -4.652878e-02 1.720972e+01 > Total dipole moment: 32 6.083522e+00 -6.598363e-01 -1.646604e-02 6.119223e+00 1.546277e+01 -1.677137e+00 -4.185252e-02 1.555352e+01 > Total dipole moment: 33 5.949316e+00 7.409511e-01 -1.017358e-02 5.995288e+00 1.512166e+01 1.883310e+00 -2.585866e-02 1.523850e+01 > Total dipole moment: 34 5.387022e+00 -5.883275e-01 -4.428263e-02 5.419233e+00 1.369245e+01 -1.495380e+00 -1.125552e-01 1.377432e+01 > Total dipole moment: 35 5.394095e+00 -5.884966e-01 -4.385092e-02 5.426279e+00 1.371042e+01 -1.495810e+00 -1.114579e-01 1.379223e+01 > Total dipole moment: 36 5.793101e+00 -6.795540e-01 -1.485639e-02 5.832841e+00 1.472460e+01 -1.727254e+00 -3.776118e-02 1.482561e+01 > Total dipole moment: 37 5.800280e+00 -6.815521e-01 -1.377958e-02 5.840202e+00 1.474284e+01 -1.732333e+00 -3.502420e-02 1.484431e+01 > Total dipole moment: 38 5.661051e+00 8.166584e-01 -7.631072e-03 5.719658e+00 1.438896e+01 2.075739e+00 -1.939626e-02 1.453792e+01 > Total dipole moment: 39 5.669442e+00 8.170067e-01 -7.219806e-03 5.728012e+00 1.441029e+01 2.076624e+00 -1.835092e-02 1.455916e+01 > Total dipole moment: 40 6.104986e+00 -5.581701e-01 -4.198977e-02 6.130593e+00 1.551733e+01 -1.418727e+00 -1.067274e-01 1.558242e+01 > Total dipole moment: 41 6.434865e+00 -6.728251e-01 -1.485648e-02 6.469961e+00 1.635580e+01 -1.710151e+00 -3.776140e-02 1.644500e+01 > Total dipole moment: 42 6.314754e+00 7.366708e-01 -8.767301e-03 6.357584e+00 1.605051e+01 1.872431e+00 -2.228426e-02 1.615937e+01 > Total dipole moment: 43 7.434911e+00 -1.753510e-01 -1.106739e-02 7.436987e+00 1.889766e+01 -4.456980e-01 -2.813050e-02 1.890294e+01 > Total dipole moment: 44 7.493603e+00 -1.866626e-01 -2.175438e-02 7.495959e+00 1.904684e+01 -4.744490e-01 -5.529412e-02 1.905283e+01 > Total dipole moment: 45 7.491947e+00 -1.875392e-01 -1.642463e-02 7.494312e+00 1.904263e+01 -4.766771e-01 -4.174726e-02 1.904864e+01 > Total dipole moment: 46 5.381330e+00 -3.328391e-01 -6.155184e-02 5.391965e+00 1.367798e+01 -8.459927e-01 -1.564492e-01 1.370501e+01 > Total dipole moment: 47 5.737588e+00 -5.968739e-01 -4.440073e-02 5.768721e+00 1.458350e+01 -1.517102e+00 -1.128554e-01 1.466263e+01 > Total dipole moment: 48 6.144011e+00 -6.916986e-01 -1.468632e-02 6.182842e+00 1.561652e+01 -1.758123e+00 -3.732891e-02 1.571522e+01 > Total dipole moment: 49 6.014692e+00 8.060741e-01 -7.839761e-03 6.068471e+00 1.528783e+01 2.048836e+00 -1.992669e-02 1.542452e+01 < Electronic dipole moment: 0 8.102830e-03 -2.238421e-02 -5.336749e-04 2.381163e-02 2.059534e-02 -5.689500e-02 -1.356466e-03 6.052313e-02 < Electronic dipole moment: 1 8.101409e-03 -1.028712e-02 1.800976e-02 2.226677e-02 2.059173e-02 -2.614726e-02 4.577625e-02 5.659650e-02 < Electronic dipole moment: 2 2.034971e-02 -2.468638e-02 3.558423e-03 3.218991e-02 5.172381e-02 -6.274653e-02 9.044610e-03 8.181861e-02 < Electronic dipole moment: 3 -4.045555e-02 -2.811275e-02 -6.462668e-03 4.968646e-02 -1.028278e-01 -7.145549e-02 -1.642647e-02 1.262904e-01 < Electronic dipole moment: 4 7.006144e-02 -4.878131e-02 -2.532317e-02 8.904765e-02 1.780784e-01 -1.239898e-01 -6.436508e-02 2.263366e-01 < Electronic dipole moment: 5 2.483038e-02 -4.708161e-02 -2.860908e-02 6.042935e-02 6.311255e-02 -1.196696e-01 -7.271705e-02 1.535961e-01 < Electronic dipole moment: 6 3.245717e-02 -1.402109e-02 1.074481e-03 3.537250e-02 8.249791e-02 -3.563807e-02 2.731059e-03 8.990794e-02 < Electronic dipole moment: 7 -3.709578e-02 -4.104715e-02 -1.246685e-02 5.671321e-02 -9.428809e-02 -1.043315e-01 -3.168758e-02 1.441506e-01 < Electronic dipole moment: 8 5.535729e-02 2.197905e-03 9.620971e-03 5.623009e-02 1.407042e-01 5.586518e-03 2.445407e-02 1.429227e-01 < Electronic dipole moment: 9 1.237595e-02 -2.143715e-02 2.030762e-02 3.201742e-02 3.145653e-02 -5.448782e-02 5.161683e-02 8.138017e-02 < Electronic dipole moment: 10 -3.416968e-03 -2.151091e-02 -1.781655e-03 2.185336e-02 -8.685069e-03 -5.467530e-02 -4.528517e-03 5.554571e-02 < Electronic dipole moment: 11 7.936206e-03 -2.590653e-03 1.695409e-02 1.889804e-02 2.017183e-02 -6.584784e-03 4.309300e-02 4.803404e-02 < Electronic dipole moment: 12 9.970981e-03 -9.292091e-03 2.151146e-02 2.546579e-02 2.534371e-02 -2.361814e-02 5.467670e-02 6.472759e-02 < Electronic dipole moment: 13 4.906310e-02 7.217537e-04 1.598194e-02 5.160554e-02 1.247060e-01 1.834515e-03 4.062206e-02 1.311682e-01 < Electronic dipole moment: 14 5.127026e-02 -8.371808e-03 5.273728e-03 5.221627e-02 1.303160e-01 -2.127902e-02 1.340448e-02 1.327206e-01 < Electronic dipole moment: 15 5.650191e-02 -6.230035e-03 9.795267e-03 5.768212e-02 1.436136e-01 -1.583517e-02 2.489709e-02 1.466133e-01 < Electronic dipole moment: 16 2.915260e-02 -6.458121e-02 -4.315344e-02 8.296279e-02 7.409853e-02 -1.641491e-01 -1.096851e-01 2.108704e-01 < Electronic dipole moment: 17 -6.502089e-02 -4.348765e-02 3.035764e-02 8.390756e-02 -1.652667e-01 -1.105346e-01 7.716143e-02 2.132718e-01 < Electronic dipole moment: 18 3.398048e-02 2.856631e-03 -1.584998e-02 3.760393e-02 8.636979e-02 7.260834e-03 -4.028664e-02 9.557967e-02 < Electronic dipole moment: 19 6.204800e-02 -1.458616e-02 5.581593e-03 6.398331e-02 1.577103e-01 -3.707432e-02 1.418700e-02 1.626294e-01 < Electronic dipole moment: 20 -6.568932e-03 -1.870537e-02 -2.962469e-03 2.004540e-02 -1.669656e-02 -4.754432e-02 -7.529846e-03 5.095033e-02 < Electronic dipole moment: 21 -1.094027e-03 -2.898218e-02 -2.883294e-03 2.914579e-02 -2.780740e-03 -7.366537e-02 -7.328604e-03 7.408122e-02 < Electronic dipole moment: 22 -7.092674e-02 -4.625195e-02 -4.602954e-04 8.467619e-02 -1.802778e-01 -1.175607e-01 -1.169955e-03 2.152254e-01 < Electronic dipole moment: 23 -2.463123e-02 -1.802329e-02 -1.372823e-02 3.346641e-02 -6.260635e-02 -4.581064e-02 -3.489369e-02 8.506315e-02 < Electronic dipole moment: 24 -5.957964e-03 -7.094837e-02 -3.275097e-02 7.836961e-02 -1.514364e-02 -1.803328e-01 -8.324468e-02 1.991957e-01 < Electronic dipole moment: 25 -7.575581e-02 -3.935487e-02 3.473985e-02 9.216619e-02 -1.925521e-01 -1.000301e-01 8.829992e-02 2.342631e-01 < Electronic dipole moment: 26 2.584433e-02 -4.739751e-02 -4.339061e-02 6.926181e-02 6.568974e-02 -1.204725e-01 -1.102879e-01 1.760460e-01 < Electronic dipole moment: 27 -8.896782e-03 -5.516402e-03 -1.203550e-03 1.053717e-02 -2.261337e-02 -1.402130e-02 -3.059119e-03 2.678282e-02 < Electronic dipole moment: 28 -4.877586e-02 -2.020707e-02 2.329626e-02 5.770724e-02 -1.239759e-01 -5.136127e-02 5.921320e-02 1.466772e-01 < Electronic dipole moment: 29 2.231504e-02 1.785089e-02 -1.190346e-02 3.095655e-02 5.671919e-02 4.537245e-02 -3.025559e-02 7.868371e-02 < Electronic dipole moment: 30 -4.355538e-02 -4.109643e-02 5.096251e-03 6.009958e-02 -1.107068e-01 -1.044567e-01 1.295338e-02 1.527579e-01 < Electronic dipole moment: 31 1.206848e-02 -1.553846e-02 7.092735e-03 2.091409e-02 3.067502e-02 -3.949484e-02 1.802794e-02 5.315831e-02 < Electronic dipole moment: 32 4.328017e-03 -1.602115e-02 -7.642586e-03 1.827069e-02 1.100072e-02 -4.072172e-02 -1.942552e-02 4.643948e-02 < Electronic dipole moment: 33 1.894396e-02 -4.518718e-03 6.646839e-03 2.057846e-02 4.815076e-02 -1.148544e-02 1.689458e-02 5.230523e-02 < Electronic dipole moment: 34 -1.804223e-03 -1.086681e-02 5.578321e-03 1.234749e-02 -4.585879e-03 -2.762069e-02 1.417868e-02 3.138420e-02 < Electronic dipole moment: 35 6.570416e-03 -1.818513e-03 3.012728e-04 6.824084e-03 1.670033e-02 -4.622199e-03 7.657591e-04 1.734509e-02 < Electronic dipole moment: 36 -1.200762e-02 -3.883280e-02 -8.924237e-03 4.161503e-02 -3.052033e-02 -9.870314e-02 -2.268315e-02 1.057749e-01 < Electronic dipole moment: 37 5.872043e-02 -7.162819e-02 -4.825459e-02 1.044375e-01 1.492525e-01 -1.820607e-01 -1.226510e-01 2.654537e-01 < Electronic dipole moment: 38 -4.190948e-02 -4.021837e-02 3.723594e-02 6.899592e-02 -1.065233e-01 -1.022249e-01 9.464433e-02 1.753702e-01 < Electronic dipole moment: 39 6.754638e-02 9.892093e-03 -1.184779e-02 6.928735e-02 1.716858e-01 2.514320e-02 -3.011409e-02 1.761109e-01 < Electronic dipole moment: 40 3.155465e-02 -2.906363e-02 5.813286e-04 4.290371e-02 8.020393e-02 -7.387240e-02 1.477590e-03 1.090504e-01 < Electronic dipole moment: 41 9.658588e-02 -8.856154e-03 1.108976e-02 9.762298e-02 2.454969e-01 -2.251010e-02 2.818736e-02 2.481329e-01 < Electronic dipole moment: 42 2.330855e-02 -1.184831e-02 3.265718e-03 2.635025e-02 5.924443e-02 -3.011540e-02 8.300629e-03 6.697567e-02 < Electronic dipole moment: 43 -5.800515e-02 -6.278476e-02 -1.928683e-02 8.762708e-02 -1.474344e-01 -1.595830e-01 -4.902224e-02 2.227259e-01 < Electronic dipole moment: 44 7.646499e-03 -9.853143e-02 -6.137268e-02 1.163336e-01 1.943546e-02 -2.504420e-01 -1.559938e-01 2.956907e-01 < Electronic dipole moment: 45 -9.621802e-02 -6.675444e-02 2.567998e-02 1.198896e-01 -2.445619e-01 -1.696729e-01 6.527202e-02 3.047291e-01 < Electronic dipole moment: 46 1.550613e-02 -1.570183e-02 -2.462213e-02 3.306413e-02 3.941266e-02 -3.991008e-02 -6.258323e-02 8.404066e-02 < Electronic dipole moment: 47 -2.818807e-02 -5.750664e-02 -1.276879e-02 6.530408e-02 -7.164694e-02 -1.461673e-01 -3.245504e-02 1.659864e-01 < Electronic dipole moment: 48 4.582163e-02 -3.453484e-02 -1.161519e-03 5.739012e-02 1.164670e-01 -8.777883e-02 -2.952286e-03 1.458712e-01 < Electronic dipole moment: 49 -2.967520e-02 -3.801199e-02 -8.532470e-03 4.897276e-02 -7.542684e-02 -9.661686e-02 -2.168738e-02 1.244764e-01 > Electronic dipole moment: 0 6.808235e+00 -1.574828e-01 -3.952630e-03 6.810058e+00 1.730481e+01 -4.002814e-01 -1.004659e-02 1.730944e+01 > Electronic dipole moment: 1 6.808237e+00 -1.574828e-01 -3.952623e-03 6.810060e+00 1.730482e+01 -4.002815e-01 -1.004657e-02 1.730945e+01 > Electronic dipole moment: 2 6.809271e+00 -1.574958e-01 -3.948609e-03 6.811093e+00 1.730744e+01 -4.003145e-01 -1.003637e-02 1.731208e+01 > Electronic dipole moment: 3 6.809461e+00 -1.575155e-01 -3.959495e-03 6.811284e+00 1.730793e+01 -4.003646e-01 -1.006404e-02 1.731256e+01 > Electronic dipole moment: 4 7.897746e+00 -1.711304e-01 3.087831e-04 7.899600e+00 2.007407e+01 -4.349702e-01 7.848484e-04 2.007878e+01 > Electronic dipole moment: 5 7.948956e+00 -1.896807e-01 -1.064929e-02 7.951226e+00 2.020423e+01 -4.821204e-01 -2.706780e-02 2.021000e+01 > Electronic dipole moment: 6 7.942799e+00 -1.902817e-01 -6.770114e-03 7.945081e+00 2.018859e+01 -4.836479e-01 -1.720792e-02 2.019439e+01 > Electronic dipole moment: 7 6.808719e+00 -1.575115e-01 -3.953074e-03 6.810542e+00 1.730604e+01 -4.003543e-01 -1.004771e-02 1.731067e+01 > Electronic dipole moment: 8 6.814785e+00 -1.579006e-01 -3.951197e-03 6.816616e+00 1.732146e+01 -4.013433e-01 -1.004294e-02 1.732611e+01 > Electronic dipole moment: 9 6.804475e+00 -1.603290e-01 -4.161901e-03 6.806364e+00 1.729525e+01 -4.075157e-01 -1.057850e-02 1.730006e+01 > Electronic dipole moment: 10 6.811211e+00 -1.575720e-01 -3.971708e-03 6.813034e+00 1.731237e+01 -4.005082e-01 -1.009508e-02 1.731701e+01 > Electronic dipole moment: 11 6.811438e+00 -1.575903e-01 -3.958481e-03 6.813262e+00 1.731295e+01 -4.005546e-01 -1.006146e-02 1.731759e+01 > Electronic dipole moment: 12 6.773517e+00 -1.655520e-01 -5.586629e-03 6.775542e+00 1.721657e+01 -4.207914e-01 -1.419980e-02 1.722171e+01 > Electronic dipole moment: 13 6.684483e+00 -5.196406e-01 -2.604209e-02 6.704701e+00 1.699027e+01 -1.320795e+00 -6.619240e-02 1.704165e+01 > Electronic dipole moment: 14 6.807244e+00 -1.601936e-01 -4.129130e-03 6.809129e+00 1.730229e+01 -4.071715e-01 -1.049520e-02 1.730708e+01 > Electronic dipole moment: 15 6.805661e+00 -1.669459e-01 -4.646491e-03 6.807710e+00 1.729827e+01 -4.243342e-01 -1.181020e-02 1.730348e+01 > Electronic dipole moment: 16 6.810381e+00 -1.594845e-01 -3.943682e-03 6.812249e+00 1.731026e+01 -4.053693e-01 -1.002384e-02 1.731501e+01 > Electronic dipole moment: 17 6.810639e+00 -1.605619e-01 -3.945839e-03 6.812532e+00 1.731092e+01 -4.081076e-01 -1.002932e-02 1.731573e+01 > Electronic dipole moment: 18 6.809486e+00 -1.577984e-01 -3.958430e-03 6.811315e+00 1.730799e+01 -4.010836e-01 -1.006133e-02 1.731264e+01 > Electronic dipole moment: 19 6.810816e+00 -1.614081e-01 -3.938951e-03 6.812730e+00 1.731137e+01 -4.102586e-01 -1.001182e-02 1.731623e+01 > Electronic dipole moment: 20 6.606688e+00 1.098087e-01 -1.045903e-02 6.607609e+00 1.679253e+01 2.791061e-01 -2.658421e-02 1.679487e+01 > Electronic dipole moment: 21 6.945284e+00 -6.034632e-01 -1.810552e-03 6.971452e+00 1.765316e+01 -1.533851e+00 -4.601964e-03 1.771967e+01 > Electronic dipole moment: 22 6.669648e+00 -1.251662e-01 -9.675961e-03 6.670829e+00 1.695256e+01 -3.181408e-01 -2.459385e-02 1.695556e+01 > Electronic dipole moment: 23 6.598785e+00 -6.712443e-01 -3.982878e-03 6.632839e+00 1.677244e+01 -1.706133e+00 -1.012347e-02 1.685900e+01 > Electronic dipole moment: 24 6.797896e+00 -1.718950e-01 -4.281203e-03 6.800070e+00 1.727853e+01 -4.369137e-01 -1.088173e-02 1.728406e+01 > Electronic dipole moment: 25 6.501139e+00 7.743861e-01 2.770809e-03 6.547098e+00 1.652425e+01 1.968293e+00 7.042696e-03 1.664107e+01 > Electronic dipole moment: 26 6.371523e+00 -1.649964e-01 -1.921915e-02 6.373688e+00 1.619480e+01 -4.193792e-01 -4.885022e-02 1.620030e+01 > Electronic dipole moment: 27 6.715424e+00 -1.920752e-01 -6.469327e-03 6.718173e+00 1.706891e+01 -4.882066e-01 -1.644339e-02 1.707590e+01 > Electronic dipole moment: 28 6.755880e+00 -1.792482e-01 -4.942661e-03 6.758260e+00 1.717174e+01 -4.556036e-01 -1.256299e-02 1.717779e+01 > Electronic dipole moment: 29 5.778356e+00 -5.196176e-01 -2.797970e-02 5.801740e+00 1.468712e+01 -1.320736e+00 -7.111731e-02 1.474656e+01 > Electronic dipole moment: 30 6.797645e+00 -1.614649e-01 -4.216049e-03 6.799564e+00 1.727789e+01 -4.104028e-01 -1.071613e-02 1.728277e+01 > Electronic dipole moment: 31 6.799340e+00 -1.607787e-01 -4.181082e-03 6.801242e+00 1.728220e+01 -4.086589e-01 -1.062725e-02 1.728704e+01 > Electronic dipole moment: 32 6.114256e+00 -6.482313e-01 -2.341300e-03 6.148523e+00 1.554089e+01 -1.647640e+00 -5.950992e-03 1.562799e+01 > Electronic dipole moment: 33 5.980050e+00 7.525562e-01 3.951166e-03 6.027218e+00 1.519977e+01 1.912807e+00 1.004286e-02 1.531966e+01 > Electronic dipole moment: 34 5.417755e+00 -5.767224e-01 -3.015788e-02 5.448449e+00 1.377056e+01 -1.465883e+00 -7.665371e-02 1.384858e+01 > Electronic dipole moment: 35 5.424828e+00 -5.768916e-01 -2.972617e-02 5.455497e+00 1.378854e+01 -1.466312e+00 -7.555641e-02 1.386649e+01 > Electronic dipole moment: 36 5.823835e+00 -6.679490e-01 -7.316438e-04 5.862014e+00 1.480271e+01 -1.697757e+00 -1.859654e-03 1.489976e+01 > Electronic dipole moment: 37 5.831014e+00 -6.699470e-01 3.451650e-04 5.869374e+00 1.482096e+01 -1.702836e+00 8.773220e-04 1.491846e+01 > Electronic dipole moment: 38 5.691785e+00 8.282634e-01 6.493672e-03 5.751737e+00 1.446708e+01 2.105236e+00 1.650527e-02 1.461946e+01 > Electronic dipole moment: 39 5.700176e+00 8.286117e-01 6.904938e-03 5.760091e+00 1.448840e+01 2.106121e+00 1.755061e-02 1.464069e+01 > Electronic dipole moment: 40 6.135720e+00 -5.465651e-01 -2.786503e-02 6.160079e+00 1.559545e+01 -1.389230e+00 -7.082584e-02 1.565736e+01 > Electronic dipole moment: 41 6.465598e+00 -6.612201e-01 -7.317308e-04 6.499321e+00 1.643392e+01 -1.680654e+00 -1.859875e-03 1.651963e+01 > Electronic dipole moment: 42 6.345487e+00 7.482758e-01 5.357443e-03 6.389457e+00 1.612862e+01 1.901928e+00 1.361726e-02 1.624038e+01 > Electronic dipole moment: 43 7.465645e+00 -1.637460e-01 3.057356e-03 7.467441e+00 1.897578e+01 -4.162010e-01 7.771026e-03 1.898035e+01 > Electronic dipole moment: 44 7.524337e+00 -1.750575e-01 -7.629632e-03 7.526377e+00 1.912496e+01 -4.449520e-01 -1.939259e-02 1.913015e+01 > Electronic dipole moment: 45 7.522681e+00 -1.759341e-01 -2.299887e-03 7.524738e+00 1.912075e+01 -4.471801e-01 -5.845731e-03 1.912598e+01 > Electronic dipole moment: 46 5.412064e+00 -3.212340e-01 -4.742710e-02 5.421796e+00 1.375610e+01 -8.164956e-01 -1.205477e-01 1.378083e+01 > Electronic dipole moment: 47 5.768322e+00 -5.852688e-01 -3.027599e-02 5.798016e+00 1.466161e+01 -1.487605e+00 -7.695391e-02 1.473709e+01 > Electronic dipole moment: 48 6.174745e+00 -6.800936e-01 -5.615754e-04 6.212086e+00 1.569464e+01 -1.728626e+00 -1.427382e-03 1.578955e+01 > Electronic dipole moment: 49 6.045426e+00 8.176791e-01 6.284983e-03 6.100476e+00 1.536594e+01 2.078333e+00 1.597484e-02 1.550587e+01 < Transition dipole moment: 0 -> 1 -1.343122e-01 -2.091090e-01 -7.132945e-02 2.585619e-01 -3.413876e-01 -5.315022e-01 -1.813014e-01 6.571988e-01 < Transition dipole moment: 0 -> 2 -3.071363e-02 -4.942324e-02 -1.306661e+00 1.307956e+00 -7.806628e-02 -1.256214e-01 -3.321202e+00 3.324494e+00 < Transition dipole moment: 0 -> 3 1.619430e-01 1.296496e+00 -6.150326e-02 1.308018e+00 4.116182e-01 3.295365e+00 -1.563257e-01 3.324650e+00 < Transition dipole moment: 0 -> 4 -4.543924e-03 -4.966527e-02 -8.552531e-02 9.900437e-02 -1.154950e-02 -1.262366e-01 -2.173837e-01 2.516441e-01 < Transition dipole moment: 0 -> 5 -1.579126e-02 1.010492e-02 1.053575e-02 2.150524e-02 -4.013740e-02 2.568415e-02 2.677921e-02 5.466089e-02 < Transition dipole moment: 0 -> 6 1.807764e-02 5.258976e-03 7.164619e-03 2.014422e-02 4.594878e-02 1.336699e-02 1.821065e-02 5.120150e-02 < Transition dipole moment: 0 -> 7 1.637863e+00 -2.180704e-01 -4.611152e-02 1.652960e+00 4.163033e+00 -5.542799e-01 -1.172038e-01 4.201405e+00 < Transition dipole moment: 0 -> 8 1.829364e-02 -2.559794e-02 5.811481e-01 5.819992e-01 4.649781e-02 -6.506348e-02 1.477132e+00 1.479295e+00 < Transition dipole moment: 0 -> 9 2.928830e-02 1.100173e-01 6.357494e-01 6.458630e-01 7.444345e-02 2.796362e-01 1.615914e+00 1.641620e+00 < Transition dipole moment: 0 -> 10 -9.869029e-02 -7.838120e-01 5.922008e-02 7.922172e-01 -2.508457e-01 -1.992252e+00 1.505225e-01 2.013616e+00 < Transition dipole moment: 0 -> 11 2.071574e-02 3.470872e-01 -4.741673e-02 3.509231e-01 5.265417e-02 8.822078e-01 -1.205213e-01 8.919576e-01 < Transition dipole moment: 0 -> 12 9.116894e-03 4.694404e-02 3.982806e-01 4.011413e-01 2.317284e-02 1.193199e-01 1.012329e+00 1.019600e+00 < Transition dipole moment: 0 -> 13 7.531005e-04 7.865691e-03 -5.996540e-02 6.048376e-02 1.914191e-03 1.999260e-02 -1.524169e-01 1.537344e-01 < Transition dipole moment: 0 -> 14 -5.874293e-03 2.027407e-02 -8.196198e-03 2.264338e-02 -1.493097e-02 5.153155e-02 -2.083266e-02 5.755375e-02 < Transition dipole moment: 0 -> 15 -2.890001e-03 -1.831966e-04 9.704517e-03 1.012735e-02 -7.345651e-03 -4.656393e-04 2.466643e-02 2.574117e-02 < Transition dipole moment: 0 -> 16 7.720986e-03 -5.565503e-02 -9.779303e-02 1.127855e-01 1.962479e-02 -1.414610e-01 -2.485651e-01 2.866722e-01 < Transition dipole moment: 0 -> 17 1.562752e-02 -2.722547e-02 -6.100668e-01 6.108739e-01 3.972120e-02 -6.920026e-02 -1.550635e+00 1.552687e+00 < Transition dipole moment: 0 -> 18 3.652211e-02 -6.818261e-01 5.049519e-02 6.846681e-01 9.282996e-02 -1.733029e+00 1.283460e-01 1.740253e+00 < Transition dipole moment: 0 -> 19 -9.213013e-03 -4.005226e-02 -3.687877e-02 5.521872e-02 -2.341715e-02 -1.018027e-01 -9.373651e-02 1.403520e-01 < Transition dipole moment: 0 -> 20 -1.334495e-01 -1.682490e-02 -2.218185e-02 1.363227e-01 -3.391948e-01 -4.276463e-02 -5.638064e-02 3.464978e-01 < Transition dipole moment: 0 -> 21 3.687760e-01 9.533066e-02 1.508579e-02 3.811971e-01 9.373353e-01 2.423064e-01 3.834427e-02 9.689067e-01 < Transition dipole moment: 0 -> 22 -1.032072e-02 -6.820121e-03 -8.219314e-03 1.485222e-02 -2.623266e-02 -1.733502e-02 -2.089142e-02 3.775058e-02 < Transition dipole moment: 0 -> 23 -1.293039e-02 3.124697e-03 -2.501861e-03 1.353581e-02 -3.286579e-02 7.942189e-03 -6.359097e-03 3.440460e-02 < Transition dipole moment: 0 -> 24 -4.808041e-03 3.781208e-02 7.290606e-01 7.300563e-01 -1.222082e-02 9.610875e-02 1.853088e+00 1.855618e+00 < Transition dipole moment: 0 -> 25 -1.431905e-03 2.724333e-02 -7.444763e-02 7.928870e-02 -3.639539e-03 6.924565e-02 -1.892270e-01 2.015318e-01 < Transition dipole moment: 0 -> 26 -1.548102e-04 6.800828e-01 -9.084974e-03 6.801435e-01 -3.934882e-04 1.728598e+00 -2.309171e-02 1.728753e+00 < Transition dipole moment: 0 -> 27 -9.372887e-04 5.770661e-02 2.510818e-03 5.776881e-02 -2.382351e-03 1.466756e-01 6.381863e-03 1.468337e-01 < Transition dipole moment: 0 -> 28 -1.216813e-03 -2.417227e-02 3.023002e-02 3.872510e-02 -3.092830e-03 -6.143980e-02 7.683706e-02 9.842941e-02 < Transition dipole moment: 0 -> 29 3.564147e-03 -4.501980e-02 7.183911e-03 4.572848e-02 9.059160e-03 -1.144289e-01 1.825968e-02 1.162302e-01 < Transition dipole moment: 0 -> 30 1.438673e-03 -1.860124e-02 -2.991912e-02 3.525946e-02 3.656744e-03 -4.727965e-02 -7.604682e-02 8.962062e-02 < Transition dipole moment: 0 -> 31 5.075408e-02 -3.928789e-02 1.223003e-02 6.533826e-02 1.290040e-01 -9.985988e-02 3.108564e-02 1.660733e-01 < Transition dipole moment: 0 -> 32 2.583996e-02 -2.135566e-02 1.884349e-02 3.845576e-02 6.567865e-02 -5.428069e-02 4.789538e-02 9.774480e-02 < Transition dipole moment: 0 -> 33 -1.637525e-03 -3.440173e-02 8.556090e-02 9.223246e-02 -4.162173e-03 -8.744048e-02 2.174742e-01 2.344316e-01 < Transition dipole moment: 0 -> 34 4.470695e-03 1.497148e-01 -3.864041e-01 4.144184e-01 1.136337e-02 3.805370e-01 -9.821415e-01 1.053347e+00 < Transition dipole moment: 0 -> 35 -9.382934e-03 -3.999360e-01 -1.386069e-01 4.233777e-01 -2.384904e-02 -1.016536e+00 -3.523036e-01 1.076119e+00 < Transition dipole moment: 0 -> 36 -3.912297e-02 -8.563238e-04 -1.266551e-03 3.915283e-02 -9.944068e-02 -2.176559e-03 -3.219251e-03 9.951658e-02 < Transition dipole moment: 0 -> 37 1.133687e+00 -1.795952e-02 -3.811707e-04 1.133829e+00 2.881544e+00 -4.564856e-02 -9.688396e-04 2.881906e+00 < Transition dipole moment: 0 -> 38 -8.987726e-02 3.496152e-03 1.001176e-02 9.050072e-02 -2.284453e-01 8.886335e-03 2.544737e-02 2.300299e-01 < Transition dipole moment: 0 -> 39 -6.738036e-02 4.322836e-03 1.926311e-03 6.754635e-02 -1.712638e-01 1.098756e-02 4.896196e-03 1.716857e-01 < Transition dipole moment: 0 -> 40 -5.037982e-03 4.537503e-03 1.929392e-03 7.049308e-03 -1.280527e-02 1.153318e-02 4.904026e-03 1.791756e-02 < Transition dipole moment: 0 -> 41 1.995570e-02 -1.518906e-03 -7.308582e-02 7.577648e-02 5.072235e-02 -3.860676e-03 -1.857657e-01 1.926046e-01 < Transition dipole moment: 0 -> 42 6.231263e-02 -8.619228e-02 2.708729e-03 1.063922e-01 1.583830e-01 -2.190790e-01 6.884905e-03 2.704222e-01 < Transition dipole moment: 0 -> 43 1.151449e+00 -1.246673e-02 3.548473e-03 1.151522e+00 2.926692e+00 -3.168727e-02 9.019319e-03 2.926877e+00 < Transition dipole moment: 0 -> 44 1.807218e-02 4.051480e-04 -1.130574e-02 2.132106e-02 4.593491e-02 1.029784e-03 -2.873633e-02 5.419274e-02 < Transition dipole moment: 0 -> 45 -7.079029e-02 -3.190818e-02 -3.060330e-01 3.157302e-01 -1.799310e-01 -8.110252e-02 -7.778584e-01 8.025064e-01 < Transition dipole moment: 0 -> 46 -2.873729e-01 -2.795435e-01 3.245682e-02 4.022203e-01 -7.304291e-01 -7.105289e-01 8.249703e-02 1.022342e+00 < Transition dipole moment: 0 -> 47 -8.013169e-01 9.581459e-02 1.157531e-02 8.071080e-01 -2.036745e+00 2.435364e-01 2.942151e-02 2.051464e+00 < Transition dipole moment: 0 -> 48 -5.411954e-04 -6.376765e-03 -1.085066e-02 1.259733e-02 -1.375582e-03 -1.620812e-02 -2.757963e-02 3.201924e-02 < Transition dipole moment: 0 -> 49 -2.628545e-03 5.679323e-03 -4.730407e-03 7.844788e-03 -6.681095e-03 1.443540e-02 -1.202350e-02 1.993947e-02 > Transition dipole moment: 0 -> 1 -1.489297e-03 2.539434e-05 -1.394295e-06 1.489515e-03 -3.785417e-03 6.454600e-05 -3.543945e-06 3.785969e-03 > Transition dipole moment: 0 -> 2 -3.384410e-02 5.309104e-04 -2.592001e-04 3.384925e-02 -8.602313e-02 1.349440e-03 -6.588212e-04 8.603623e-02 > Transition dipole moment: 0 -> 3 -9.797957e-03 -9.761571e-05 -4.396433e-03 1.073956e-02 -2.490393e-02 -2.481144e-04 -1.117462e-02 2.729724e-02 > Transition dipole moment: 0 -> 4 -1.101258e+00 1.936027e-02 -4.472384e-03 1.101438e+00 -2.799120e+00 4.920890e-02 -1.136767e-02 2.799576e+00 > Transition dipole moment: 0 -> 5 4.497490e-02 -8.498901e-02 -1.292584e-01 1.611013e-01 1.143148e-01 -2.160205e-01 -3.285423e-01 4.094787e-01 > Transition dipole moment: 0 -> 6 3.830001e-02 -1.333639e-01 7.572774e-02 1.580744e-01 9.734895e-02 -3.389773e-01 1.924808e-01 4.017851e-01 > Transition dipole moment: 0 -> 7 -2.633899e-02 5.680086e-04 -1.255051e-03 2.637499e-02 -6.694705e-02 1.443734e-03 -3.190023e-03 6.703856e-02 > Transition dipole moment: 0 -> 8 -1.008768e-01 9.918798e-04 8.413119e-04 1.008852e-01 -2.564033e-01 2.521108e-03 2.138402e-03 2.564246e-01 > Transition dipole moment: 0 -> 9 3.355728e-02 1.477383e-04 -9.687800e-04 3.357159e-02 8.529411e-02 3.755133e-04 -2.462394e-03 8.533048e-02 > Transition dipole moment: 0 -> 10 1.220695e-03 -2.106127e-03 -8.457242e-03 8.800615e-03 3.102698e-03 -5.353243e-03 -2.149617e-02 2.236894e-02 > Transition dipole moment: 0 -> 11 4.556803e-03 -7.376230e-03 2.454461e-03 9.010971e-03 1.158224e-02 -1.874851e-02 6.238619e-03 2.290361e-02 > Transition dipole moment: 0 -> 12 -1.939920e-03 -2.362220e-03 -4.614930e-02 4.625042e-02 -4.930785e-03 -6.004166e-03 -1.172998e-01 1.175569e-01 > Transition dipole moment: 0 -> 13 1.313951e-01 6.608731e-01 -2.661622e-02 6.743340e-01 3.339730e-01 1.679772e+00 -6.765169e-02 1.713986e+00 > Transition dipole moment: 0 -> 14 3.305073e-03 6.517143e-02 -6.444680e-03 6.557265e-02 8.400660e-03 1.656493e-01 -1.638075e-02 1.666691e-01 > Transition dipole moment: 0 -> 15 -5.460125e-03 1.391713e-01 -3.048283e-03 1.393117e-01 -1.387826e-02 3.537383e-01 -7.747965e-03 3.540952e-01 > Transition dipole moment: 0 -> 16 1.891409e-02 -7.576571e-03 1.854266e-02 2.754955e-02 4.807484e-02 -1.925773e-02 4.713074e-02 7.002397e-02 > Transition dipole moment: 0 -> 17 -2.713510e-02 6.784933e-03 2.466705e-02 3.729360e-02 -6.897057e-02 1.724558e-02 6.269739e-02 9.479088e-02 > Transition dipole moment: 0 -> 18 9.485695e-03 -2.592784e-03 6.430984e-03 1.174983e-02 2.411024e-02 -6.590202e-03 1.634593e-02 2.986509e-02 > Transition dipole moment: 0 -> 19 1.134256e-02 -3.866795e-03 2.228157e-02 2.529968e-02 2.882991e-02 -9.828414e-03 5.663411e-02 6.430539e-02 > Transition dipole moment: 0 -> 20 -1.256463e-01 2.587266e-01 -7.406221e-02 2.970045e-01 -3.193611e-01 6.576176e-01 -1.882474e-01 7.549103e-01 > Transition dipole moment: 0 -> 21 -5.639326e-02 7.012890e-02 2.641472e-01 2.790555e-01 -1.433374e-01 1.782499e-01 6.713953e-01 7.092885e-01 > Transition dipole moment: 0 -> 22 4.457092e-01 -1.121419e-01 -8.646036e-03 4.596817e-01 1.132880e+00 -2.850363e-01 -2.197604e-02 1.168395e+00 > Transition dipole moment: 0 -> 23 -4.589762e-03 -1.628220e-03 1.419258e-01 1.420094e-01 -1.166601e-02 -4.138524e-03 3.607396e-01 3.609519e-01 > Transition dipole moment: 0 -> 24 -2.119607e-02 4.847758e-03 4.207934e-02 4.736502e-02 -5.387505e-02 1.232177e-02 1.069550e-01 1.203899e-01 > Transition dipole moment: 0 -> 25 1.254144e-02 -8.656590e-02 -4.791999e-03 8.760083e-02 3.187718e-02 -2.200286e-01 -1.218005e-02 2.226591e-01 > Transition dipole moment: 0 -> 26 2.983739e-01 -1.224225e-01 -9.774147e-03 3.226605e-01 7.583910e-01 -3.111671e-01 -2.484341e-02 8.201213e-01 > Transition dipole moment: 0 -> 27 6.419180e-02 1.971890e-02 1.921278e-03 6.717971e-02 1.631593e-01 5.012045e-02 4.883402e-03 1.707538e-01 > Transition dipole moment: 0 -> 28 4.309623e-03 -3.172200e-03 -8.208943e-02 8.226367e-02 1.095397e-02 -8.062930e-03 -2.086506e-01 2.090934e-01 > Transition dipole moment: 0 -> 29 3.183772e-01 -1.164879e-02 4.843808e-03 3.186270e-01 8.092343e-01 -2.960827e-02 1.231174e-02 8.098693e-01 > Transition dipole moment: 0 -> 30 3.627623e-02 -4.031070e-03 -5.176472e-03 3.686476e-02 9.220501e-02 -1.024596e-02 -1.315728e-02 9.370089e-02 > Transition dipole moment: 0 -> 31 3.321245e-02 -2.565733e-03 6.595082e-03 3.395799e-02 8.441764e-02 -6.521445e-03 1.676303e-02 8.631261e-02 > Transition dipole moment: 0 -> 32 -6.355358e-03 2.012870e-04 8.222905e-02 8.247453e-02 -1.615371e-02 5.116206e-04 2.090054e-01 2.096294e-01 > Transition dipole moment: 0 -> 33 6.804030e-02 -7.078189e-02 -5.018383e-04 9.818254e-02 1.729412e-01 -1.799097e-01 -1.275546e-03 2.495552e-01 > Transition dipole moment: 0 -> 34 -5.868095e-04 5.157883e-03 -1.219569e-01 1.220674e-01 -1.491521e-03 1.311003e-02 -3.099837e-01 3.102644e-01 > Transition dipole moment: 0 -> 35 1.900331e-02 3.762073e-02 2.242212e-02 4.774093e-02 4.830161e-02 9.562238e-02 5.699135e-02 1.213454e-01 > Transition dipole moment: 0 -> 36 -6.976450e-02 -2.872786e-02 4.429604e-03 7.557776e-02 -1.773237e-01 -7.301896e-02 1.125893e-02 1.920995e-01 > Transition dipole moment: 0 -> 37 1.869765e-02 6.796424e-03 1.489377e-02 2.485192e-02 4.752469e-02 1.727479e-02 3.785621e-02 6.316729e-02 > Transition dipole moment: 0 -> 38 -7.214317e-03 3.196109e-03 4.293804e-03 8.983220e-03 -1.833697e-02 8.123699e-03 1.091376e-02 2.283307e-02 > Transition dipole moment: 0 -> 39 -3.134850e-02 1.847712e-02 -1.444501e-04 3.638891e-02 -7.967994e-02 4.696415e-02 -3.671556e-04 9.249140e-02 > Transition dipole moment: 0 -> 40 -6.743065e-01 -5.170480e-02 7.143202e-03 6.763236e-01 -1.713917e+00 -1.314205e-01 1.815621e-02 1.719044e+00 > Transition dipole moment: 0 -> 41 1.866392e-02 -1.548225e-03 -2.070690e-01 2.079142e-01 4.743895e-02 -3.935195e-03 -5.263170e-01 5.284653e-01 > Transition dipole moment: 0 -> 42 -2.387534e-01 3.051102e-01 -9.870581e-04 3.874228e-01 -6.068509e-01 7.755130e-01 -2.508852e-03 9.847307e-01 > Transition dipole moment: 0 -> 43 3.948804e-01 -2.012261e-02 -5.497667e-03 3.954310e-01 1.003686e+00 -5.114659e-02 -1.397368e-02 1.005086e+00 > Transition dipole moment: 0 -> 44 -3.881229e-03 2.759800e-02 1.467417e-01 1.493648e-01 -9.865101e-03 7.014714e-02 3.729803e-01 3.796476e-01 > Transition dipole moment: 0 -> 45 -8.914081e-03 1.478737e-01 -3.741622e-02 1.527942e-01 -2.265734e-02 3.758575e-01 -9.510255e-02 3.883642e-01 > Transition dipole moment: 0 -> 46 1.409577e-02 1.507870e-02 5.041645e-01 5.045868e-01 3.582789e-02 3.832625e-02 1.281459e+00 1.282532e+00 > Transition dipole moment: 0 -> 47 -4.304294e-01 -3.897151e-02 2.751542e-03 4.321988e-01 -1.094043e+00 -9.905573e-02 6.993724e-03 1.098540e+00 > Transition dipole moment: 0 -> 48 1.164538e-02 -9.698251e-04 -1.485862e-01 1.490450e-01 2.959961e-02 -2.465050e-03 -3.776686e-01 3.788347e-01 > Transition dipole moment: 0 -> 49 -1.227974e-01 2.086475e-01 -2.501568e-03 2.421141e-01 -3.121199e-01 5.303293e-01 -6.358354e-03 6.153929e-01 < Core kinetic: 2.165782e-05 5.893441e-04 < Core repulsion: 2.185214e+01 5.946319e+02 > Core kinetic: 3.323918e-02 9.044915e-01 > Core repulsion: 2.180434e+01 5.933311e+02 < (inc. core rep.): -1.202049e+01 -3.270969e+02 < Total: -1.202047e+01 -3.270963e+02 < Error: -1.324453e-07 -3.604048e-06 > (inc. core rep.): 3.756123e+00 1.022101e+02 > Total: 3.789362e+00 1.031146e+02 > Error: 2.656410e-02 7.228518e-01 < Atom coordinates: 0 C 6.703519e-05 3.775872e-02 -4.355100e-06 3.547349e-05 1.998105e-02 -2.304619e-06 < Atom coordinates: 1 C 2.822800e+00 -2.832377e-02 3.780480e-03 1.493762e+00 -1.498829e-02 2.000544e-03 < Atom coordinates: 2 H -6.616152e-01 1.967635e+00 1.878336e-03 -3.501117e-01 1.041228e+00 9.939723e-04 < Atom coordinates: 3 H -6.957185e-01 -9.835319e-01 -1.738450e+00 -3.681583e-01 -5.204627e-01 -9.199481e-01 < Atom coordinates: 4 H -6.993298e-01 -9.841405e-01 1.703726e+00 -3.700694e-01 -5.207847e-01 9.015730e-01 < Atom coordinates: 5 H 3.499743e+00 9.826470e-01 -1.702089e+00 1.851984e+00 5.199944e-01 -9.007069e-01 < Atom coordinates: 6 H 3.458390e+00 9.902078e-01 1.719667e+00 1.830101e+00 5.239954e-01 9.100087e-01 < Atom coordinates: 7 H 3.515059e+00 -1.965662e+00 6.351367e-07 1.860089e+00 -1.040184e+00 3.360998e-07 > Atom coordinates: 0 C -1.885270e-05 3.785092e-02 -2.103222e-06 -9.976419e-06 2.002984e-02 -1.112977e-06 > Atom coordinates: 1 C 2.823276e+00 -2.836827e-02 3.779074e-03 1.494014e+00 -1.501184e-02 1.999800e-03 > Atom coordinates: 2 H -6.669791e-01 1.974204e+00 1.860128e-03 -3.529502e-01 1.044703e+00 9.843372e-04 > Atom coordinates: 3 H -7.013397e-01 -9.872067e-01 -1.743864e+00 -3.711330e-01 -5.224073e-01 -9.228131e-01 > Atom coordinates: 4 H -7.050283e-01 -9.878944e-01 1.709094e+00 -3.730849e-01 -5.227712e-01 9.044138e-01 > Atom coordinates: 5 H 3.503796e+00 9.880623e-01 -1.711110e+00 1.854129e+00 5.228601e-01 -9.054803e-01 > Atom coordinates: 6 H 3.462226e+00 9.956575e-01 1.728752e+00 1.832131e+00 5.268793e-01 9.148160e-01 > Atom coordinates: 7 H 3.519201e+00 -1.976236e+00 -9.494280e-06 1.862281e+00 -1.045779e+00 -5.024156e-06 < Center of Mass: 1.409688e+00 4.008516e-03 9.965587e-04 7.459748e-01 2.121215e-03 5.273562e-04 > Center of Mass: 1.409688e+00 4.008509e-03 9.965586e-04 7.459748e-01 2.121212e-03 5.273561e-04 < Atom momenta: 0 C 4.258480e-03 -2.273335e-03 -2.770279e-04 3.548323e-01 -1.894227e-01 -2.308298e-02 < Atom momenta: 1 C -4.610922e-03 1.404586e-03 6.537591e-05 -3.841990e-01 1.170353e-01 5.447362e-03 < Atom momenta: 2 H -1.124527e-03 1.283054e-03 -6.052756e-05 -9.369973e-02 1.069088e-01 -5.043380e-03 < Atom momenta: 3 H -5.873303e-04 3.760066e-04 5.225277e-04 -4.893853e-02 3.133025e-02 4.353894e-02 < Atom momenta: 4 H -6.987614e-04 1.541517e-04 -2.712294e-04 -5.822338e-02 1.284449e-02 -2.259984e-02 < Atom momenta: 5 H 8.487727e-04 -5.647020e-05 -6.944792e-05 7.072287e-02 -4.705306e-03 -5.786656e-03 < Atom momenta: 6 H 1.019934e-03 -4.638553e-05 8.702890e-05 8.498466e-02 -3.865013e-03 7.251569e-03 < Atom momenta: 7 H 8.943533e-04 -8.416074e-04 3.300255e-06 7.452082e-02 -7.012583e-02 2.749894e-04 > Atom momenta: 0 C -1.144441e-03 3.590471e-03 -1.311420e-04 -9.535906e-02 2.991713e-01 -1.092724e-02 > Atom momenta: 1 C 2.561906e-02 -1.424356e-03 -2.418085e-05 2.134674e+00 -1.186826e-01 -2.014838e-03 > Atom momenta: 2 H -2.968774e-02 3.621100e-02 -1.569008e-04 -2.473692e+00 3.017234e+00 -1.307355e-02 > Atom momenta: 3 H -3.052617e-02 -1.917501e-02 -2.827576e-02 -2.543553e+00 -1.597732e+00 -2.356041e+00 > Atom momenta: 4 H -3.104791e-02 -1.981507e-02 2.827953e-02 -2.587026e+00 -1.651065e+00 2.356355e+00 > Atom momenta: 5 H 2.241753e-02 2.877302e-02 -4.809123e-02 1.867911e+00 2.397474e+00 -4.007139e+00 > Atom momenta: 6 H 2.143093e-02 2.896684e-02 4.845061e-02 1.785704e+00 2.413624e+00 4.037083e+00 > Atom momenta: 7 H 2.293875e-02 -5.712690e-02 -5.092001e-05 1.911341e+00 -4.760024e+00 -4.242843e-03 < Energy of MO: 0 occ -1.296556e+00 -3.528138e+01 < Energy of MO: 1 occ -8.489653e-01 -2.310171e+01 < Energy of MO: 2 occ -5.677154e-01 -1.544845e+01 < Energy of MO: 3 occ -5.624098e-01 -1.530407e+01 < Energy of MO: 4 occ -4.997655e-01 -1.359942e+01 < Energy of MO: 5 occ -4.380615e-01 -1.192036e+01 < Energy of MO: 6 occ -4.317328e-01 -1.174814e+01 < Energy of MO: 7 unocc 1.407206e-01 3.829233e+00 < Energy of MO: 8 unocc 1.509307e-01 4.107066e+00 < Energy of MO: 9 unocc 1.615360e-01 4.395655e+00 < Energy of MO: 10 unocc 1.658863e-01 4.514033e+00 < Energy of MO: 11 unocc 1.793117e-01 4.879357e+00 < Energy of MO: 12 unocc 1.903730e-01 5.180355e+00 < Energy of MO: 13 unocc 1.963307e-01 5.342474e+00 > Energy of MO: 0 occ -3.511643e+00 -9.555743e+01 > Energy of MO: 1 occ -3.064476e+00 -8.338930e+01 > Energy of MO: 2 occ -2.765786e+00 -7.526147e+01 > Energy of MO: 3 occ -2.763945e+00 -7.521137e+01 > Energy of MO: 4 occ -2.669457e+00 -7.264021e+01 > Energy of MO: 5 occ -2.604021e+00 -7.085958e+01 > Energy of MO: 6 occ -2.544164e+00 -6.923078e+01 > Energy of MO: 7 unocc -2.481485e+00 -6.752520e+01 > Energy of MO: 8 unocc -2.446660e+00 -6.657755e+01 > Energy of MO: 9 unocc -2.444742e+00 -6.652535e+01 > Energy of MO: 10 unocc -2.392490e+00 -6.510348e+01 > Energy of MO: 11 unocc -2.042223e+00 -5.557217e+01 > Energy of MO: 12 unocc -1.973804e+00 -5.371037e+01 > Energy of MO: 13 unocc -1.954525e+00 -5.318577e+01 < Electronic energy(SCF): -1.229908e+01 -3.346778e+02 > Electronic energy(SCF): 3.774511e+00 1.027105e+02 < Core repulsion energy: 2.185192e+01 5.946256e+02 > Core repulsion energy: 2.177739e+01 5.925978e+02 < Total Dipole moment(SCF): -1.947338e-02 -3.353082e-02 -1.462152e-02 4.144052e-02 -4.949641e-02 -8.522685e-02 -3.716419e-02 1.053313e-01 > Total Dipole moment(SCF): 6.797385e+00 -1.698553e-01 -1.813656e-02 6.799531e+00 1.727723e+01 -4.317292e-01 -4.609855e-02 1.728269e+01 < Electronic Dipole moment(SCF): 8.144889e-03 -2.236450e-02 -5.183143e-04 2.380712e-02 2.070225e-02 -5.684490e-02 -1.317424e-03 6.051166e-02 > Electronic Dipole moment(SCF): 6.829835e+00 -1.580983e-01 -4.022644e-03 6.831666e+00 1.735971e+01 -4.018459e-01 -1.022454e-02 1.736437e+01 < Core Dipole moment: -2.761827e-02 -1.116632e-02 -1.410320e-02 3.295991e-02 -7.019866e-02 -2.838195e-02 -3.584677e-02 8.377576e-02 > Core Dipole moment: -3.245051e-02 -1.175701e-02 -1.411392e-02 3.728895e-02 -8.248099e-02 -2.988334e-02 -3.587401e-02 9.477907e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.698655e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.685358e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.257290e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.740284e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.819381e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.837335e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.848509e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.337331e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -7.867626e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.554953e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Excitation energies: 1 2.785796e-01 7.580597e+00 -6.391030e-01 (6 -> 9) < Excitation energies: 2 2.791754e-01 7.596811e+00 9.099720e-01 (6 -> 7) < Excitation energies: 3 2.837193e-01 7.720457e+00 9.017899e-01 (5 -> 7) < Excitation energies: 4 2.901015e-01 7.894126e+00 8.681943e-01 (6 -> 8) < Excitation energies: 5 2.945231e-01 8.014446e+00 8.259455e-01 (5 -> 8) < Excitation energies: 6 3.063479e-01 8.336219e+00 5.970878e-01 (5 -> 13) < Excitation energies: 7 3.213328e-01 8.743980e+00 9.390150e-01 (4 -> 7) < Excitation energies: 8 3.312361e-01 9.013465e+00 7.351421e-01 (6 -> 10) < Excitation energies: 9 3.371033e-01 9.173121e+00 7.259696e-01 (6 -> 11) < Excitation energies: 10 3.403687e-01 9.261977e+00 8.917992e-01 (5 -> 11) < Excitation energies: 11 3.506782e-01 9.542515e+00 6.574883e-01 (5 -> 10) < Excitation energies: 12 3.544195e-01 9.644323e+00 -6.201668e-01 (5 -> 9) < Excitation energies: 13 3.572853e-01 9.722305e+00 7.042888e-01 (5 -> 12) < Excitation energies: 14 3.659946e-01 9.959298e+00 6.198154e-01 (6 -> 12) < Excitation energies: 15 3.672115e-01 9.992412e+00 6.631664e-01 (6 -> 13) < Excitation energies: 16 3.992025e-01 1.086294e+01 9.033825e-01 (4 -> 8) < Excitation energies: 17 4.017747e-01 1.093293e+01 9.526467e-01 (4 -> 9) < Excitation energies: 18 4.075241e-01 1.108938e+01 9.361401e-01 (4 -> 10) < Excitation energies: 19 4.146390e-01 1.128299e+01 9.604687e-01 (4 -> 12) < Excitation energies: 20 4.178765e-01 1.137109e+01 8.680323e-01 (4 -> 13) < Excitation energies: 21 4.190241e-01 1.140232e+01 8.283833e-01 (4 -> 11) < Excitation energies: 22 4.282029e-01 1.165209e+01 8.719811e-01 (3 -> 7) < Excitation energies: 23 4.341094e-01 1.181281e+01 8.507555e-01 (2 -> 7) < Excitation energies: 24 4.744117e-01 1.290950e+01 8.918777e-01 (3 -> 8) < Excitation energies: 25 4.769905e-01 1.297968e+01 8.696551e-01 (3 -> 9) < Excitation energies: 26 4.806486e-01 1.307922e+01 8.768871e-01 (2 -> 8) < Excitation energies: 27 4.827180e-01 1.313553e+01 8.716435e-01 (3 -> 10) < Excitation energies: 28 4.852302e-01 1.320389e+01 8.746278e-01 (2 -> 9) < Excitation energies: 29 4.894852e-01 1.331968e+01 8.843711e-01 (2 -> 10) < Excitation energies: 30 4.944372e-01 1.345443e+01 -8.750756e-01 (3 -> 11) < Excitation energies: 31 4.970099e-01 1.352444e+01 7.240347e-01 (3 -> 12) < Excitation energies: 32 4.978198e-01 1.354648e+01 8.225838e-01 (2 -> 11) < Excitation energies: 33 5.072834e-01 1.380399e+01 -7.403165e-01 (2 -> 12) < Excitation energies: 34 5.152077e-01 1.401963e+01 7.087636e-01 (3 -> 13) < Excitation energies: 35 5.154894e-01 1.402729e+01 -7.834500e-01 (2 -> 13) < Excitation energies: 36 7.253845e-01 1.973887e+01 9.894236e-01 (1 -> 7) < Excitation energies: 37 7.454484e-01 2.028484e+01 9.789516e-01 (1 -> 8) < Excitation energies: 38 7.498202e-01 2.040381e+01 9.842775e-01 (1 -> 9) < Excitation energies: 39 7.530626e-01 2.049204e+01 9.711594e-01 (1 -> 10) < Excitation energies: 40 7.742341e-01 2.106815e+01 9.739757e-01 (1 -> 11) < Excitation energies: 41 7.770245e-01 2.114408e+01 9.848176e-01 (1 -> 12) < Excitation energies: 42 7.810892e-01 2.125469e+01 9.831600e-01 (1 -> 13) < Excitation energies: 43 1.131914e+00 3.080120e+01 9.018590e-01 (0 -> 7) < Excitation energies: 44 1.188820e+00 3.234969e+01 9.883912e-01 (0 -> 8) < Excitation energies: 45 1.193189e+00 3.246858e+01 9.915077e-01 (0 -> 9) < Excitation energies: 46 1.196923e+00 3.257018e+01 9.815149e-01 (0 -> 10) < Excitation energies: 47 1.206686e+00 3.283587e+01 9.122793e-01 (0 -> 11) < Excitation energies: 48 1.218122e+00 3.314705e+01 9.936707e-01 (0 -> 12) < Excitation energies: 49 1.223421e+00 3.329124e+01 9.936179e-01 (0 -> 13) > Excitation energies: 1 -5.202648e-02 -1.415724e+00 1.313905e-03 (6 -> 7) > Excitation energies: 2 -3.295390e-02 -8.967284e-01 3.083213e-02 (6 -> 7) > Excitation energies: 3 -2.009424e-02 -5.467964e-01 3.314834e-02 (6 -> 8) > Excitation energies: 4 2.635617e-02 7.171935e-01 9.779867e-01 (6 -> 7) > Excitation energies: 5 5.935074e-02 1.615029e+00 9.215949e-01 (6 -> 8) > Excitation energies: 6 6.045520e-02 1.645083e+00 9.219921e-01 (6 -> 9) > Excitation energies: 7 9.558891e-02 2.601127e+00 2.024218e-02 (6 -> 7) > Excitation energies: 8 9.825290e-02 2.673619e+00 7.571403e-02 (6 -> 7) > Excitation energies: 9 1.582862e-01 4.307222e+00 8.429881e-02 (6 -> 11) > Excitation energies: 10 2.086358e-01 5.677313e+00 4.949301e-02 (6 -> 8) > Excitation energies: 11 2.101509e-01 5.718544e+00 5.084524e-02 (6 -> 9) > Excitation energies: 12 2.129048e-01 5.793481e+00 1.879199e-01 (6 -> 10) > Excitation energies: 13 2.680367e-01 7.293709e+00 9.263542e-01 (5 -> 11) > Excitation energies: 14 2.794330e-01 7.603820e+00 8.663031e-02 (5 -> 11) > Excitation energies: 15 2.824202e-01 7.685106e+00 1.745608e-01 (5 -> 11) > Excitation energies: 16 3.159658e-01 8.597937e+00 5.745381e-02 (5 -> 12) > Excitation energies: 17 3.178279e-01 8.648607e+00 7.090209e-02 (5 -> 12) > Excitation energies: 18 3.178775e-01 8.649956e+00 2.752435e-02 (5 -> 9) > Excitation energies: 19 3.197438e-01 8.700742e+00 7.433061e-02 (5 -> 12) > Excitation energies: 20 3.223875e-01 8.772682e+00 6.552037e-01 (5 -> 13) > Excitation energies: 21 3.234486e-01 8.801554e+00 9.079273e-01 (5 -> 12) > Excitation energies: 22 3.485608e-01 9.484898e+00 4.750399e-01 (6 -> 11) > Excitation energies: 23 3.680388e-01 1.001493e+01 9.079936e-01 (6 -> 12) > Excitation energies: 24 3.700624e-01 1.006999e+01 1.068565e-01 (6 -> 12) > Excitation energies: 25 3.866929e-01 1.052253e+01 8.853777e-01 (6 -> 13) > Excitation energies: 26 4.210314e-01 1.145694e+01 5.949310e-01 (6 -> 11) > Excitation energies: 27 5.116643e-01 1.392321e+01 2.691984e-01 (4 -> 11) > Excitation energies: 28 5.554539e-01 1.511479e+01 1.448860e-01 (4 -> 10) > Excitation energies: 29 5.783427e-01 1.573763e+01 9.246588e-01 (4 -> 11) > Excitation energies: 30 5.852527e-01 1.592567e+01 9.794949e-02 (4 -> 11) > Excitation energies: 31 5.861770e-01 1.595082e+01 8.924846e-02 (4 -> 11) > Excitation energies: 32 6.197113e-01 1.686334e+01 9.245190e-01 (4 -> 12) > Excitation energies: 33 6.367923e-01 1.732814e+01 9.271405e-01 (4 -> 13) > Excitation energies: 34 7.150619e-01 1.945798e+01 7.533356e-01 (3 -> 11) > Excitation energies: 35 7.203779e-01 1.960264e+01 7.521815e-01 (2 -> 11) > Excitation energies: 36 7.851296e-01 2.136463e+01 8.050308e-01 (3 -> 12) > Excitation energies: 37 7.887219e-01 2.146239e+01 8.039609e-01 (2 -> 12) > Excitation energies: 38 8.025136e-01 2.183768e+01 7.474033e-01 (3 -> 13) > Excitation energies: 39 8.081104e-01 2.198998e+01 7.460772e-01 (2 -> 13) > Excitation energies: 40 9.006391e-01 2.450783e+01 9.451914e-01 (1 -> 11) > Excitation energies: 41 9.355756e-01 2.545851e+01 9.469898e-01 (1 -> 12) > Excitation energies: 42 9.534396e-01 2.594462e+01 9.346883e-01 (1 -> 13) > Excitation energies: 43 1.004046e+00 2.732169e+01 9.723977e-01 (0 -> 7) > Excitation energies: 44 1.048663e+00 2.853579e+01 9.929090e-01 (0 -> 8) > Excitation energies: 45 1.050374e+00 2.858235e+01 9.952119e-01 (0 -> 9) > Excitation energies: 46 1.074649e+00 2.924292e+01 9.834831e-01 (0 -> 10) > Excitation energies: 47 1.422352e+00 3.870447e+01 9.856729e-01 (0 -> 11) > Excitation energies: 48 1.480180e+00 4.027806e+01 9.789759e-01 (0 -> 12) > Excitation energies: 49 1.498653e+00 4.078075e+01 9.778877e-01 (0 -> 13) < Total dipole moment: 0 -1.947338e-02 -3.353082e-02 -1.462152e-02 4.144052e-02 -4.949641e-02 -8.522685e-02 -3.716419e-02 1.053313e-01 < Total dipole moment: 1 -1.948176e-02 -2.144508e-02 3.882774e-03 2.923194e-02 -4.951770e-02 -5.450797e-02 9.869028e-03 7.430020e-02 < Total dipole moment: 2 -7.201023e-03 -3.581897e-02 -1.052780e-02 3.802220e-02 -1.830318e-02 -9.104276e-02 -2.675900e-02 9.664282e-02 < Total dipole moment: 3 -6.792659e-02 -3.925285e-02 -2.053077e-02 8.109452e-02 -1.726522e-01 -9.977081e-02 -5.218402e-02 2.061217e-01 < Total dipole moment: 4 4.241970e-02 -5.987662e-02 -3.935951e-02 8.326951e-02 1.078201e-01 -1.521912e-01 -1.000419e-01 2.116500e-01 < Total dipole moment: 5 -2.770855e-03 -5.819912e-02 -4.265849e-02 7.221193e-02 -7.042813e-03 -1.479274e-01 -1.084271e-01 1.835444e-01 < Total dipole moment: 6 4.870604e-03 -2.519092e-02 -1.299982e-02 2.876283e-02 1.237984e-02 -6.402893e-02 -3.304227e-02 7.310784e-02 < Total dipole moment: 7 -6.456326e-02 -5.217100e-02 -2.653832e-02 8.714649e-02 -1.641035e-01 -1.326055e-01 -6.745369e-02 2.215043e-01 < Total dipole moment: 8 2.756803e-02 -8.985193e-03 -4.453279e-03 2.933533e-02 7.007097e-02 -2.283809e-02 -1.131911e-02 7.456300e-02 < Total dipole moment: 9 -1.511254e-02 -3.257579e-02 6.152825e-03 3.643389e-02 -3.841225e-02 -8.279941e-02 1.563892e-02 9.260572e-02 < Total dipole moment: 10 -3.104240e-02 -3.265434e-02 -1.586370e-02 4.776603e-02 -7.890194e-02 -8.299906e-02 -4.032151e-02 1.214092e-01 < Total dipole moment: 11 -1.965993e-02 -1.377779e-02 2.836113e-03 2.417403e-02 -4.997058e-02 -3.501964e-02 7.208682e-03 6.144428e-02 < Total dipole moment: 12 -1.764648e-02 -2.045340e-02 7.383766e-03 2.800464e-02 -4.485290e-02 -5.198736e-02 1.876767e-02 7.118071e-02 < Total dipole moment: 13 2.142568e-02 -1.048699e-02 1.869902e-03 2.392767e-02 5.445867e-02 -2.665527e-02 4.752817e-03 6.081808e-02 < Total dipole moment: 14 2.361596e-02 -1.956444e-02 -8.814161e-03 3.190878e-02 6.002578e-02 -4.972785e-02 -2.240337e-02 8.110404e-02 < Total dipole moment: 15 2.886279e-02 -1.743186e-02 -4.307007e-03 3.399236e-02 7.336191e-02 -4.430738e-02 -1.094732e-02 8.639999e-02 < Total dipole moment: 16 1.597561e-03 -7.567714e-02 -5.717826e-02 9.486272e-02 4.060597e-03 -1.923521e-01 -1.453327e-01 2.411170e-01 < Total dipole moment: 17 -9.246226e-02 -5.461178e-02 1.619821e-02 1.086006e-01 -2.350157e-01 -1.388093e-01 4.117175e-02 2.760353e-01 < Total dipole moment: 18 6.309970e-03 -8.351416e-03 -2.992088e-02 3.169891e-02 1.603835e-02 -2.122719e-02 -7.605132e-02 8.057062e-02 < Total dipole moment: 19 3.432955e-02 -2.578171e-02 -8.526878e-03 4.377125e-02 8.725703e-02 -6.553059e-02 -2.167317e-02 1.112554e-01 < Total dipole moment: 20 -3.410693e-02 -2.987022e-02 -1.704871e-02 4.843729e-02 -8.669118e-02 -7.592253e-02 -4.333350e-02 1.231153e-01 < Total dipole moment: 21 -2.867898e-02 -4.015398e-02 -1.697887e-02 5.218340e-02 -7.289470e-02 -1.020613e-01 -4.315598e-02 1.326370e-01 < Total dipole moment: 22 -9.832251e-02 -5.734788e-02 -1.453425e-02 1.147490e-01 -2.499110e-01 -1.457638e-01 -3.694238e-02 2.916630e-01 < Total dipole moment: 23 -5.212843e-02 -2.915632e-02 -2.779533e-02 6.587901e-02 -1.324973e-01 -7.410799e-02 -7.064869e-02 1.674478e-01 < Total dipole moment: 24 -3.347707e-02 -8.200621e-02 -4.676911e-02 1.001653e-01 -8.509023e-02 -2.084390e-01 -1.188753e-01 2.545948e-01 < Total dipole moment: 25 -1.031528e-01 -5.045817e-02 2.057582e-02 1.166615e-01 -2.621884e-01 -1.282519e-01 5.229854e-02 2.965239e-01 < Total dipole moment: 26 -1.737718e-03 -5.848119e-02 -5.741521e-02 8.197302e-02 -4.416841e-03 -1.486444e-01 -1.459349e-01 2.083547e-01 < Total dipole moment: 27 -3.652583e-02 -1.670217e-02 -1.525291e-02 4.296219e-02 -9.283942e-02 -4.245268e-02 -3.876904e-02 1.091990e-01 < Total dipole moment: 28 -7.621333e-02 -3.132560e-02 9.125002e-03 8.290374e-02 -1.937150e-01 -7.962175e-02 2.319345e-02 2.107203e-01 < Total dipole moment: 29 -5.356597e-03 6.632156e-03 -2.596543e-02 2.732914e-02 -1.361511e-02 1.685726e-02 -6.599754e-02 6.946376e-02 < Total dipole moment: 30 -7.108138e-02 -5.219283e-02 -9.001878e-03 8.864360e-02 -1.806709e-01 -1.326610e-01 -2.288049e-02 2.253096e-01 < Total dipole moment: 31 -1.553864e-02 -2.668738e-02 -7.015261e-03 3.166828e-02 -3.949530e-02 -6.783258e-02 -1.783102e-02 8.049275e-02 < Total dipole moment: 32 -2.328189e-02 -2.714065e-02 -2.172205e-02 4.183908e-02 -5.917667e-02 -6.898466e-02 -5.521196e-02 1.063444e-01 < Total dipole moment: 33 -8.686633e-03 -1.571777e-02 -7.451027e-03 1.944283e-02 -2.207922e-02 -3.995060e-02 -1.893862e-02 4.941876e-02 < Total dipole moment: 34 -2.931885e-02 -2.203640e-02 -8.525061e-03 3.765467e-02 -7.452109e-02 -5.601096e-02 -2.166855e-02 9.570865e-02 < Total dipole moment: 35 -2.097701e-02 -1.303886e-02 -1.377306e-02 2.827974e-02 -5.331825e-02 -3.314147e-02 -3.500764e-02 7.187995e-02 < Total dipole moment: 36 -3.948879e-02 -4.990852e-02 -2.298386e-02 6.766449e-02 -1.003705e-01 -1.268548e-01 -5.841915e-02 1.719860e-01 < Total dipole moment: 37 3.111942e-02 -8.265059e-02 -6.224634e-02 1.080470e-01 7.909770e-02 -2.100769e-01 -1.582144e-01 2.746280e-01 < Total dipole moment: 38 -6.936148e-02 -5.129706e-02 2.307472e-02 8.930199e-02 -1.762993e-01 -1.303841e-01 5.865009e-02 2.269831e-01 < Total dipole moment: 39 3.982953e-02 -1.281168e-03 -2.590798e-02 4.753164e-02 1.012366e-01 -3.256405e-03 -6.585153e-02 1.208134e-01 < Total dipole moment: 40 3.894681e-03 -4.013974e-02 -1.350023e-02 4.252791e-02 9.899294e-03 -1.020251e-01 -3.431417e-02 1.080952e-01 < Total dipole moment: 41 6.884298e-02 -2.000718e-02 -3.010549e-03 7.175449e-02 1.749814e-01 -5.085320e-02 -7.652055e-03 1.823818e-01 < Total dipole moment: 42 -4.230503e-03 -2.302249e-02 -1.081236e-02 2.578448e-02 -1.075287e-02 -5.851735e-02 -2.748227e-02 6.553762e-02 < Total dipole moment: 43 -8.542621e-02 -7.384359e-02 -3.333694e-02 1.177364e-01 -2.171318e-01 -1.876917e-01 -8.473407e-02 2.992562e-01 < Total dipole moment: 44 -1.986321e-02 -1.095311e-01 -7.535146e-02 1.344226e-01 -5.048725e-02 -2.784003e-01 -1.915243e-01 3.416683e-01 < Total dipole moment: 45 -1.235746e-01 -7.781093e-02 1.152944e-02 1.464860e-01 -3.140954e-01 -1.977757e-01 2.930491e-02 3.723304e-01 < Total dipole moment: 46 -1.211659e-02 -2.685702e-02 -3.866686e-02 4.861314e-02 -3.079730e-02 -6.826374e-02 -9.828138e-02 1.235623e-01 < Total dipole moment: 47 -5.573063e-02 -6.855484e-02 -2.684021e-02 9.233670e-02 -1.416532e-01 -1.742491e-01 -6.822102e-02 2.346965e-01 < Total dipole moment: 48 1.816808e-02 -4.566550e-02 -1.525015e-02 5.145856e-02 4.617865e-02 -1.160701e-01 -3.876202e-02 1.307946e-01 < Total dipole moment: 49 -5.712024e-02 -4.916623e-02 -2.259948e-02 7.868149e-02 -1.451852e-01 -1.249681e-01 -5.744217e-02 1.999884e-01 > Total dipole moment: 0 6.797385e+00 -1.698553e-01 -1.813656e-02 6.799531e+00 1.727723e+01 -4.317292e-01 -4.609855e-02 1.728269e+01 > Total dipole moment: 1 6.797387e+00 -1.698553e-01 -1.813655e-02 6.799533e+00 1.727724e+01 -4.317293e-01 -4.609853e-02 1.728269e+01 > Total dipole moment: 2 6.798481e+00 -1.698693e-01 -1.813236e-02 6.800627e+00 1.728002e+01 -4.317649e-01 -4.608787e-02 1.728547e+01 > Total dipole moment: 3 6.798766e+00 -1.698924e-01 -1.814443e-02 6.800912e+00 1.728074e+01 -4.318235e-01 -4.611856e-02 1.728620e+01 > Total dipole moment: 4 7.897106e+00 -1.839166e-01 -1.389238e-02 7.899260e+00 2.007245e+01 -4.674696e-01 -3.531093e-02 2.007792e+01 > Total dipole moment: 5 7.940731e+00 -2.021572e-01 -2.482979e-02 7.943343e+00 2.018333e+01 -5.138324e-01 -6.311105e-02 2.018997e+01 > Total dipole moment: 6 7.934185e+00 -2.026713e-01 -2.101131e-02 7.936801e+00 2.016669e+01 -5.151391e-01 -5.340544e-02 2.017334e+01 > Total dipole moment: 7 6.797878e+00 -1.698851e-01 -1.813707e-02 6.800025e+00 1.727849e+01 -4.318048e-01 -4.609984e-02 1.728394e+01 > Total dipole moment: 8 6.803933e+00 -1.702817e-01 -1.813638e-02 6.806087e+00 1.729387e+01 -4.328130e-01 -4.609808e-02 1.729935e+01 > Total dipole moment: 9 6.793678e+00 -1.726931e-01 -1.834843e-02 6.795898e+00 1.726781e+01 -4.389422e-01 -4.663707e-02 1.727345e+01 > Total dipole moment: 10 6.800499e+00 -1.699484e-01 -1.815578e-02 6.802647e+00 1.728515e+01 -4.319658e-01 -4.614741e-02 1.729061e+01 > Total dipole moment: 11 6.800689e+00 -1.699685e-01 -1.814288e-02 6.802837e+00 1.728563e+01 -4.320170e-01 -4.611461e-02 1.729109e+01 > Total dipole moment: 12 6.761666e+00 -1.781275e-01 -1.982814e-02 6.764041e+00 1.718644e+01 -4.527550e-01 -5.039810e-02 1.719248e+01 > Total dipole moment: 13 6.667677e+00 -5.326094e-01 -4.070798e-02 6.689040e+00 1.694755e+01 -1.353758e+00 -1.034694e-01 1.700185e+01 > Total dipole moment: 14 6.796205e+00 -1.728050e-01 -1.833310e-02 6.798426e+00 1.727423e+01 -4.392267e-01 -4.659811e-02 1.727988e+01 > Total dipole moment: 15 6.794082e+00 -1.801510e-01 -1.890419e-02 6.796497e+00 1.726884e+01 -4.578982e-01 -4.804967e-02 1.727497e+01 > Total dipole moment: 16 6.799316e+00 -1.715710e-01 -1.812991e-02 6.801505e+00 1.728214e+01 -4.360902e-01 -4.608165e-02 1.728770e+01 > Total dipole moment: 17 6.799374e+00 -1.724781e-01 -1.813816e-02 6.801586e+00 1.728229e+01 -4.383958e-01 -4.610262e-02 1.728791e+01 > Total dipole moment: 18 6.798536e+00 -1.701971e-01 -1.814526e-02 6.800691e+00 1.728016e+01 -4.325979e-01 -4.612066e-02 1.728564e+01 > Total dipole moment: 19 6.799483e+00 -1.731247e-01 -1.813269e-02 6.801711e+00 1.728257e+01 -4.400393e-01 -4.608872e-02 1.728823e+01 > Total dipole moment: 20 6.578803e+00 1.059152e-01 -2.515889e-02 6.579704e+00 1.672165e+01 2.692097e-01 -6.394753e-02 1.672394e+01 > Total dipole moment: 21 6.936522e+00 -6.371194e-01 -1.560564e-02 6.965738e+00 1.763088e+01 -1.619396e+00 -3.966560e-02 1.770514e+01 > Total dipole moment: 22 6.659713e+00 -1.301991e-01 -2.380568e-02 6.661028e+00 1.692731e+01 -3.309331e-01 -6.050802e-02 1.693065e+01 > Total dipole moment: 23 6.584478e+00 -6.932980e-01 -1.791440e-02 6.620901e+00 1.673608e+01 -1.762188e+00 -4.553387e-02 1.682866e+01 > Total dipole moment: 24 6.790079e+00 -1.775202e-01 -1.846455e-02 6.792424e+00 1.725866e+01 -4.512114e-01 -4.693221e-02 1.726462e+01 > Total dipole moment: 25 6.489035e+00 7.668267e-01 -1.105100e-02 6.534196e+00 1.649348e+01 1.949080e+00 -2.808886e-02 1.660827e+01 > Total dipole moment: 26 6.358322e+00 -1.755996e-01 -3.356066e-02 6.360835e+00 1.616125e+01 -4.463297e-01 -8.530271e-02 1.616763e+01 > Total dipole moment: 27 6.706287e+00 -2.039585e-01 -2.067421e-02 6.709420e+00 1.704569e+01 -5.184110e-01 -5.254861e-02 1.705365e+01 > Total dipole moment: 28 6.745235e+00 -1.915249e-01 -1.912765e-02 6.747981e+00 1.714468e+01 -4.868079e-01 -4.861764e-02 1.715166e+01 > Total dipole moment: 29 5.766364e+00 -5.345516e-01 -4.275126e-02 5.791246e+00 1.465664e+01 -1.358695e+00 -1.086629e-01 1.471988e+01 > Total dipole moment: 30 6.785863e+00 -1.742058e-01 -1.842700e-02 6.788124e+00 1.724795e+01 -4.427871e-01 -4.683676e-02 1.725369e+01 > Total dipole moment: 31 6.788051e+00 -1.733218e-01 -1.838081e-02 6.790288e+00 1.725351e+01 -4.405401e-01 -4.671938e-02 1.725919e+01 > Total dipole moment: 32 6.104641e+00 -6.634478e-01 -1.631530e-02 6.140608e+00 1.551645e+01 -1.686316e+00 -4.146935e-02 1.560787e+01 > Total dipole moment: 33 5.970603e+00 7.446224e-01 -9.899874e-03 6.016864e+00 1.517576e+01 1.892642e+00 -2.516297e-02 1.529335e+01 > Total dipole moment: 34 5.399317e+00 -5.915993e-01 -4.499696e-02 5.431818e+00 1.372370e+01 -1.503696e+00 -1.143709e-01 1.380631e+01 > Total dipole moment: 35 5.406363e+00 -5.917616e-01 -4.456037e-02 5.438835e+00 1.374161e+01 -1.504108e+00 -1.132612e-01 1.382414e+01 > Total dipole moment: 36 5.807181e+00 -6.831817e-01 -1.466081e-02 5.847247e+00 1.476038e+01 -1.736475e+00 -3.726407e-02 1.486222e+01 > Total dipole moment: 37 5.814361e+00 -6.851572e-01 -1.358647e-02 5.854607e+00 1.477863e+01 -1.741496e+00 -3.453336e-02 1.488093e+01 > Total dipole moment: 38 5.675172e+00 8.208903e-01 -7.309480e-03 5.734238e+00 1.442485e+01 2.086495e+00 -1.857885e-02 1.457498e+01 > Total dipole moment: 39 5.683524e+00 8.212463e-01 -6.890980e-03 5.742555e+00 1.444608e+01 2.087400e+00 -1.751513e-02 1.459612e+01 > Total dipole moment: 40 6.117512e+00 -5.612953e-01 -4.264842e-02 6.143356e+00 1.554917e+01 -1.426671e+00 -1.084015e-01 1.561486e+01 > Total dipole moment: 41 6.449072e+00 -6.762181e-01 -1.467398e-02 6.484445e+00 1.639191e+01 -1.718775e+00 -3.729753e-02 1.648182e+01 > Total dipole moment: 42 6.329617e+00 7.407789e-01 -8.458696e-03 6.372823e+00 1.608829e+01 1.882873e+00 -2.149987e-02 1.619810e+01 > Total dipole moment: 43 7.458001e+00 -1.760998e-01 -1.117908e-02 7.460088e+00 1.895635e+01 -4.476012e-01 -2.841439e-02 1.896166e+01 > Total dipole moment: 44 7.512562e+00 -1.874257e-01 -2.182060e-02 7.514931e+00 1.909503e+01 -4.763887e-01 -5.546245e-02 1.910105e+01 > Total dipole moment: 45 7.509976e+00 -1.882043e-01 -1.649276e-02 7.512352e+00 1.908846e+01 -4.783677e-01 -4.192042e-02 1.909450e+01 > Total dipole moment: 46 5.401449e+00 -3.333032e-01 -6.172864e-02 5.412075e+00 1.372912e+01 -8.471724e-01 -1.568986e-01 1.375612e+01 > Total dipole moment: 47 5.750379e+00 -6.001664e-01 -4.511302e-02 5.781790e+00 1.461601e+01 -1.525471e+00 -1.146659e-01 1.469585e+01 > Total dipole moment: 48 6.158628e+00 -6.953119e-01 -1.449209e-02 6.197771e+00 1.565367e+01 -1.767307e+00 -3.683522e-02 1.575317e+01 > Total dipole moment: 49 6.029311e+00 8.103064e-01 -7.515443e-03 6.083523e+00 1.532498e+01 2.059594e+00 -1.910235e-02 1.546278e+01 < Electronic dipole moment: 0 8.144889e-03 -2.236450e-02 -5.183143e-04 2.380712e-02 2.070225e-02 -5.684490e-02 -1.317424e-03 6.051166e-02 < Electronic dipole moment: 1 8.136514e-03 -1.027877e-02 1.798597e-02 2.225649e-02 2.068096e-02 -2.612602e-02 4.571580e-02 5.657036e-02 < Electronic dipole moment: 2 2.041725e-02 -2.465265e-02 3.575403e-03 3.220871e-02 5.189548e-02 -6.266081e-02 9.087770e-03 8.186639e-02 < Electronic dipole moment: 3 -4.030832e-02 -2.808653e-02 -6.427567e-03 4.954722e-02 -1.024535e-01 -7.138886e-02 -1.633725e-02 1.259365e-01 < Electronic dipole moment: 4 7.003797e-02 -4.871030e-02 -2.525631e-02 8.897130e-02 1.780188e-01 -1.238093e-01 -6.419515e-02 2.261425e-01 < Electronic dipole moment: 5 2.484742e-02 -4.703281e-02 -2.855529e-02 6.037287e-02 6.315585e-02 -1.195455e-01 -7.258032e-02 1.534526e-01 < Electronic dipole moment: 6 3.248888e-02 -1.402460e-02 1.103377e-03 3.540387e-02 8.257850e-02 -3.564698e-02 2.804504e-03 8.998768e-02 < Electronic dipole moment: 7 -3.694499e-02 -4.100468e-02 -1.243512e-02 5.657692e-02 -9.390482e-02 -1.042235e-01 -3.160692e-02 1.438042e-01 < Electronic dipole moment: 8 5.518631e-02 2.181124e-03 9.649922e-03 5.606609e-02 1.402696e-01 5.543865e-03 2.452766e-02 1.425058e-01 < Electronic dipole moment: 9 1.250573e-02 -2.140947e-02 2.025603e-02 3.201664e-02 3.178641e-02 -5.441746e-02 5.148569e-02 8.137821e-02 < Electronic dipole moment: 10 -3.424132e-03 -2.148802e-02 -1.760498e-03 2.183023e-02 -8.703278e-03 -5.461711e-02 -4.474741e-03 5.548692e-02 < Electronic dipole moment: 11 7.958339e-03 -2.611469e-03 1.693931e-02 1.889697e-02 2.022808e-02 -6.637693e-03 4.305545e-02 4.803130e-02 < Electronic dipole moment: 12 9.971789e-03 -9.287079e-03 2.148697e-02 2.544359e-02 2.534576e-02 -2.360541e-02 5.461443e-02 6.467116e-02 < Electronic dipole moment: 13 4.904396e-02 6.793289e-04 1.597310e-02 5.158402e-02 1.246573e-01 1.726682e-03 4.059959e-02 1.311135e-01 < Electronic dipole moment: 14 5.123423e-02 -8.398121e-03 5.289040e-03 5.218667e-02 1.302244e-01 -2.134590e-02 1.344340e-02 1.326453e-01 < Electronic dipole moment: 15 5.648106e-02 -6.265543e-03 9.796194e-03 5.766570e-02 1.435606e-01 -1.592542e-02 2.489945e-02 1.465716e-01 < Electronic dipole moment: 16 2.921583e-02 -6.451082e-02 -4.307506e-02 8.288952e-02 7.425926e-02 -1.639702e-01 -1.094859e-01 2.106842e-01 < Electronic dipole moment: 17 -6.484399e-02 -4.344546e-02 3.030141e-02 8.372829e-02 -1.648170e-01 -1.104274e-01 7.701852e-02 2.128161e-01 < Electronic dipole moment: 18 3.392824e-02 2.814900e-03 -1.581768e-02 3.753996e-02 8.623701e-02 7.154765e-03 -4.020455e-02 9.541707e-02 < Electronic dipole moment: 19 6.194782e-02 -1.461539e-02 5.576323e-03 6.389239e-02 1.574557e-01 -3.714864e-02 1.417360e-02 1.623983e-01 < Electronic dipole moment: 20 -6.488655e-03 -1.870390e-02 -2.945505e-03 2.001536e-02 -1.649252e-02 -4.754058e-02 -7.486728e-03 5.087397e-02 < Electronic dipole moment: 21 -1.060703e-03 -2.898766e-02 -2.875664e-03 2.914926e-02 -2.696039e-03 -7.367931e-02 -7.309209e-03 7.409004e-02 < Electronic dipole moment: 22 -7.070424e-02 -4.618156e-02 -4.310450e-04 8.445124e-02 -1.797123e-01 -1.173818e-01 -1.095607e-03 2.146537e-01 < Electronic dipole moment: 23 -2.451016e-02 -1.799000e-02 -1.369213e-02 3.334460e-02 -6.229862e-02 -4.572604e-02 -3.480192e-02 8.475354e-02 < Electronic dipole moment: 24 -5.858793e-03 -7.083989e-02 -3.266591e-02 7.822837e-02 -1.489157e-02 -1.800571e-01 -8.302848e-02 1.988367e-01 < Electronic dipole moment: 25 -7.553455e-02 -3.929186e-02 3.467903e-02 9.193450e-02 -1.919897e-01 -9.986996e-02 8.814531e-02 2.336742e-01 < Electronic dipole moment: 26 2.588055e-02 -4.731487e-02 -4.331201e-02 6.916958e-02 6.578182e-02 -1.202624e-01 -1.100882e-01 1.758116e-01 < Electronic dipole moment: 27 -8.907558e-03 -5.535849e-03 -1.149711e-03 1.055045e-02 -2.264076e-02 -1.407073e-02 -2.922275e-03 2.681658e-02 < Electronic dipole moment: 28 -4.859506e-02 -2.015928e-02 2.322820e-02 5.751022e-02 -1.235163e-01 -5.123979e-02 5.904022e-02 1.461764e-01 < Electronic dipole moment: 29 2.226168e-02 1.779847e-02 -1.186222e-02 3.087200e-02 5.658355e-02 4.523921e-02 -3.015077e-02 7.846880e-02 < Electronic dipole moment: 30 -4.346311e-02 -4.102651e-02 5.101324e-03 5.998533e-02 -1.104722e-01 -1.042790e-01 1.296627e-02 1.524675e-01 < Electronic dipole moment: 31 1.207963e-02 -1.552107e-02 7.087940e-03 2.090598e-02 3.070336e-02 -3.945063e-02 1.801575e-02 5.313770e-02 < Electronic dipole moment: 32 4.336382e-03 -1.597433e-02 -7.618851e-03 1.822170e-02 1.102199e-02 -4.060271e-02 -1.936519e-02 4.631495e-02 < Electronic dipole moment: 33 1.893164e-02 -4.551456e-03 6.652175e-03 2.057606e-02 4.811944e-02 -1.156865e-02 1.690815e-02 5.229913e-02 < Electronic dipole moment: 34 -1.700574e-03 -1.087008e-02 5.578140e-03 1.233557e-02 -4.322428e-03 -2.762900e-02 1.417822e-02 3.135390e-02 < Electronic dipole moment: 35 6.641264e-03 -1.872538e-03 3.301390e-04 6.908095e-03 1.688041e-02 -4.759519e-03 8.391299e-04 1.755863e-02 < Electronic dipole moment: 36 -1.187052e-02 -3.874220e-02 -8.880658e-03 4.148172e-02 -3.017185e-02 -9.847287e-02 -2.257238e-02 1.054360e-01 < Electronic dipole moment: 37 5.873770e-02 -7.148427e-02 -4.814314e-02 1.042971e-01 1.492964e-01 -1.816949e-01 -1.223677e-01 2.650968e-01 < Electronic dipole moment: 38 -4.174321e-02 -4.013074e-02 3.717792e-02 6.881257e-02 -1.061007e-01 -1.020022e-01 9.449686e-02 1.749041e-01 < Electronic dipole moment: 39 6.744781e-02 9.885149e-03 -1.180478e-02 6.918291e-02 1.714353e-01 2.512555e-02 -3.000476e-02 1.758455e-01 < Electronic dipole moment: 40 3.151295e-02 -2.897342e-02 6.029728e-04 4.281225e-02 8.009795e-02 -7.364310e-02 1.532604e-03 1.088179e-01 < Electronic dipole moment: 41 9.646125e-02 -8.840867e-03 1.109265e-02 9.749862e-02 2.451801e-01 -2.247125e-02 2.819471e-02 2.478168e-01 < Electronic dipole moment: 42 2.338777e-02 -1.185618e-02 3.290846e-03 2.642700e-02 5.944579e-02 -3.013540e-02 8.364498e-03 6.717075e-02 < Electronic dipole moment: 43 -5.780794e-02 -6.267727e-02 -1.923374e-02 8.740786e-02 -1.469331e-01 -1.593098e-01 -4.888730e-02 2.221687e-01 < Electronic dipole moment: 44 7.755062e-03 -9.836475e-02 -6.124826e-02 1.161340e-01 1.971141e-02 -2.500183e-01 -1.556776e-01 2.951833e-01 < Electronic dipole moment: 45 -9.595636e-02 -6.664462e-02 2.563264e-02 1.196084e-01 -2.438968e-01 -1.693937e-01 6.515168e-02 3.040142e-01 < Electronic dipole moment: 46 1.550169e-02 -1.569070e-02 -2.456366e-02 3.301324e-02 3.940136e-02 -3.988179e-02 -6.243461e-02 8.391129e-02 < Electronic dipole moment: 47 -2.811236e-02 -5.738852e-02 -1.273701e-02 6.516117e-02 -7.145450e-02 -1.458671e-01 -3.237425e-02 1.656232e-01 < Electronic dipole moment: 48 4.578635e-02 -3.449918e-02 -1.146947e-03 5.734020e-02 1.163773e-01 -8.768819e-02 -2.915248e-03 1.457443e-01 < Electronic dipole moment: 49 -2.950197e-02 -3.799991e-02 -8.496283e-03 4.885229e-02 -7.498655e-02 -9.658616e-02 -2.159540e-02 1.241702e-01 > Electronic dipole moment: 0 6.829835e+00 -1.580983e-01 -4.022644e-03 6.831666e+00 1.735971e+01 -4.018459e-01 -1.022454e-02 1.736437e+01 > Electronic dipole moment: 1 6.829837e+00 -1.580983e-01 -4.022637e-03 6.831668e+00 1.735972e+01 -4.018459e-01 -1.022452e-02 1.736437e+01 > Electronic dipole moment: 2 6.830931e+00 -1.581123e-01 -4.018443e-03 6.832762e+00 1.736250e+01 -4.018816e-01 -1.021386e-02 1.736715e+01 > Electronic dipole moment: 3 6.831216e+00 -1.581354e-01 -4.030516e-03 6.833047e+00 1.736322e+01 -4.019402e-01 -1.024455e-02 1.736788e+01 > Electronic dipole moment: 4 7.929557e+00 -1.721596e-01 2.215330e-04 7.931425e+00 2.015493e+01 -4.375862e-01 5.630808e-04 2.015968e+01 > Electronic dipole moment: 5 7.973181e+00 -1.904002e-01 -1.071587e-02 7.975462e+00 2.026581e+01 -4.839490e-01 -2.723704e-02 2.027161e+01 > Electronic dipole moment: 6 7.966636e+00 -1.909143e-01 -6.897395e-03 7.968926e+00 2.024917e+01 -4.852558e-01 -1.753143e-02 2.025499e+01 > Electronic dipole moment: 7 6.830329e+00 -1.581280e-01 -4.023151e-03 6.832160e+00 1.736097e+01 -4.019215e-01 -1.022583e-02 1.736562e+01 > Electronic dipole moment: 8 6.836383e+00 -1.585247e-01 -4.022460e-03 6.838222e+00 1.737636e+01 -4.029297e-01 -1.022407e-02 1.738103e+01 > Electronic dipole moment: 9 6.826129e+00 -1.609361e-01 -4.234513e-03 6.828027e+00 1.735029e+01 -4.090589e-01 -1.076306e-02 1.735512e+01 > Electronic dipole moment: 10 6.832950e+00 -1.581914e-01 -4.041866e-03 6.834782e+00 1.736763e+01 -4.020825e-01 -1.027340e-02 1.737229e+01 > Electronic dipole moment: 11 6.833139e+00 -1.582115e-01 -4.028963e-03 6.834972e+00 1.736811e+01 -4.021337e-01 -1.024060e-02 1.737277e+01 > Electronic dipole moment: 12 6.794117e+00 -1.663705e-01 -5.714218e-03 6.796156e+00 1.726893e+01 -4.228716e-01 -1.452410e-02 1.727411e+01 > Electronic dipole moment: 13 6.700128e+00 -5.208524e-01 -2.659406e-02 6.720395e+00 1.703003e+01 -1.323875e+00 -6.759537e-02 1.708154e+01 > Electronic dipole moment: 14 6.828656e+00 -1.610480e-01 -4.219186e-03 6.830556e+00 1.735671e+01 -4.093433e-01 -1.072410e-02 1.736154e+01 > Electronic dipole moment: 15 6.826533e+00 -1.683940e-01 -4.790273e-03 6.828611e+00 1.735132e+01 -4.280149e-01 -1.217566e-02 1.735660e+01 > Electronic dipole moment: 16 6.831767e+00 -1.598140e-01 -4.015997e-03 6.833637e+00 1.736462e+01 -4.062069e-01 -1.020765e-02 1.736938e+01 > Electronic dipole moment: 17 6.831825e+00 -1.607211e-01 -4.024246e-03 6.833716e+00 1.736477e+01 -4.085125e-01 -1.022862e-02 1.736958e+01 > Electronic dipole moment: 18 6.830987e+00 -1.584401e-01 -4.031342e-03 6.832825e+00 1.736264e+01 -4.027146e-01 -1.024665e-02 1.736731e+01 > Electronic dipole moment: 19 6.831934e+00 -1.613677e-01 -4.018776e-03 6.833840e+00 1.736505e+01 -4.101559e-01 -1.021471e-02 1.736989e+01 > Electronic dipole moment: 20 6.611254e+00 1.176722e-01 -1.104497e-02 6.612310e+00 1.680413e+01 2.990930e-01 -2.807353e-02 1.680682e+01 > Electronic dipole moment: 21 6.968973e+00 -6.253624e-01 -1.491725e-03 6.996975e+00 1.771337e+01 -1.589513e+00 -3.791588e-03 1.778454e+01 > Electronic dipole moment: 22 6.692164e+00 -1.184421e-01 -9.691766e-03 6.693219e+00 1.700979e+01 -3.010498e-01 -2.463402e-02 1.701247e+01 > Electronic dipole moment: 23 6.616929e+00 -6.815410e-01 -3.800484e-03 6.651936e+00 1.681856e+01 -1.732305e+00 -9.659868e-03 1.690754e+01 > Electronic dipole moment: 24 6.822529e+00 -1.657632e-01 -4.350631e-03 6.824544e+00 1.734114e+01 -4.213280e-01 -1.105820e-02 1.734626e+01 > Electronic dipole moment: 25 6.521485e+00 7.785837e-01 3.062912e-03 6.567798e+00 1.657597e+01 1.978963e+00 7.785148e-03 1.669368e+01 > Electronic dipole moment: 26 6.390773e+00 -1.638426e-01 -1.944675e-02 6.392902e+00 1.624373e+01 -4.164463e-01 -4.942871e-02 1.624914e+01 > Electronic dipole moment: 27 6.738738e+00 -1.922015e-01 -6.560294e-03 6.741481e+00 1.712817e+01 -4.885276e-01 -1.667461e-02 1.713514e+01 > Electronic dipole moment: 28 6.777686e+00 -1.797679e-01 -5.013729e-03 6.780071e+00 1.722716e+01 -4.569245e-01 -1.274363e-02 1.723322e+01 > Electronic dipole moment: 29 5.798815e+00 -5.227946e-01 -2.863734e-02 5.822404e+00 1.473912e+01 -1.328812e+00 -7.278887e-02 1.479908e+01 > Electronic dipole moment: 30 6.818314e+00 -1.624488e-01 -4.313079e-03 6.820250e+00 1.733043e+01 -4.129038e-01 -1.096276e-02 1.733535e+01 > Electronic dipole moment: 31 6.820502e+00 -1.615648e-01 -4.266897e-03 6.822416e+00 1.733599e+01 -4.106568e-01 -1.084537e-02 1.734086e+01 > Electronic dipole moment: 32 6.137091e+00 -6.516907e-01 -2.201379e-03 6.171596e+00 1.559893e+01 -1.656433e+00 -5.595348e-03 1.568663e+01 > Electronic dipole moment: 33 6.003053e+00 7.563794e-01 4.214044e-03 6.050518e+00 1.525824e+01 1.922525e+00 1.071103e-02 1.537889e+01 > Electronic dipole moment: 34 5.431768e+00 -5.798423e-01 -3.088305e-02 5.462717e+00 1.380618e+01 -1.473812e+00 -7.849689e-02 1.388484e+01 > Electronic dipole moment: 35 5.438813e+00 -5.800046e-01 -3.044645e-02 5.469737e+00 1.382409e+01 -1.474225e+00 -7.738717e-02 1.390269e+01 > Electronic dipole moment: 36 5.839631e+00 -6.714247e-01 -5.468918e-04 5.878104e+00 1.484287e+01 -1.706592e+00 -1.390061e-03 1.494065e+01 > Electronic dipole moment: 37 5.846811e+00 -6.734002e-01 5.274509e-04 5.885463e+00 1.486112e+01 -1.711613e+00 1.340647e-03 1.495936e+01 > Electronic dipole moment: 38 5.707622e+00 8.326473e-01 6.804437e-03 5.768041e+00 1.450733e+01 2.116379e+00 1.729516e-02 1.466090e+01 > Electronic dipole moment: 39 5.715975e+00 8.330033e-01 7.222938e-03 5.776358e+00 1.452856e+01 2.117284e+00 1.835888e-02 1.468204e+01 > Electronic dipole moment: 40 6.149963e+00 -5.495383e-01 -2.853450e-02 6.174532e+00 1.563165e+01 -1.396787e+00 -7.252749e-02 1.569410e+01 > Electronic dipole moment: 41 6.481523e+00 -6.644611e-01 -5.600579e-04 6.515493e+00 1.647439e+01 -1.688892e+00 -1.423525e-03 1.656073e+01 > Electronic dipole moment: 42 6.362068e+00 7.525359e-01 5.655221e-03 6.406422e+00 1.617077e+01 1.912756e+00 1.437414e-02 1.628350e+01 > Electronic dipole moment: 43 7.490452e+00 -1.643428e-01 2.934839e-03 7.492255e+00 1.903883e+01 -4.177179e-01 7.459619e-03 1.904342e+01 > Electronic dipole moment: 44 7.545012e+00 -1.756687e-01 -7.706685e-03 7.547061e+00 1.917751e+01 -4.465054e-01 -1.958844e-02 1.918272e+01 > Electronic dipole moment: 45 7.542426e+00 -1.764473e-01 -2.378842e-03 7.544490e+00 1.917094e+01 -4.484843e-01 -6.046414e-03 1.917619e+01 > Electronic dipole moment: 46 5.433900e+00 -3.215462e-01 -4.761472e-02 5.443613e+00 1.381160e+01 -8.172891e-01 -1.210246e-01 1.383629e+01 > Electronic dipole moment: 47 5.782829e+00 -5.884094e-01 -3.099910e-02 5.812771e+00 1.469849e+01 -1.495588e+00 -7.879188e-02 1.477459e+01 > Electronic dipole moment: 48 6.191078e+00 -6.835549e-01 -3.781687e-04 6.228700e+00 1.573615e+01 -1.737424e+00 -9.612091e-04 1.583178e+01 > Electronic dipole moment: 49 6.061762e+00 8.220634e-01 6.598474e-03 6.117253e+00 1.540746e+01 2.089477e+00 1.677165e-02 1.554851e+01 < Transition dipole moment: 0 -> 1 -1.346680e-01 -2.085309e-01 -7.067468e-02 2.580998e-01 -3.422921e-01 -5.300328e-01 -1.796372e-01 6.560245e-01 < Transition dipole moment: 0 -> 2 -3.069990e-02 -4.950371e-02 -1.306719e+00 1.308017e+00 -7.803138e-02 -1.258259e-01 -3.321349e+00 3.324647e+00 < Transition dipole moment: 0 -> 3 1.616311e-01 1.296695e+00 -6.143356e-02 1.308173e+00 4.108253e-01 3.295872e+00 -1.561486e-01 3.325046e+00 < Transition dipole moment: 0 -> 4 -4.537264e-03 -4.958912e-02 -8.539778e-02 9.885569e-02 -1.153258e-02 -1.260430e-01 -2.170595e-01 2.512661e-01 < Transition dipole moment: 0 -> 5 -1.572522e-02 1.005993e-02 1.055033e-02 2.144281e-02 -3.996954e-02 2.556979e-02 2.681628e-02 5.450221e-02 < Transition dipole moment: 0 -> 6 1.805117e-02 5.240133e-03 7.163820e-03 2.011527e-02 4.588150e-02 1.331909e-02 1.820862e-02 5.112792e-02 < Transition dipole moment: 0 -> 7 1.637910e+00 -2.179280e-01 -4.609047e-02 1.652987e+00 4.163154e+00 -5.539177e-01 -1.171503e-01 4.201475e+00 < Transition dipole moment: 0 -> 8 1.827145e-02 -2.566298e-02 5.799441e-01 5.807991e-01 4.644140e-02 -6.522880e-02 1.474071e+00 1.476244e+00 < Transition dipole moment: 0 -> 9 2.927861e-02 1.095468e-01 6.367343e-01 6.467521e-01 7.441881e-02 2.784402e-01 1.618417e+00 1.643880e+00 < Transition dipole moment: 0 -> 10 -9.872410e-02 -7.838875e-01 5.896364e-02 7.922770e-01 -2.509317e-01 -1.992444e+00 1.498707e-01 2.013768e+00 < Transition dipole moment: 0 -> 11 2.066606e-02 3.470128e-01 -4.746414e-02 3.508530e-01 5.252788e-02 8.820187e-01 -1.206418e-01 8.917794e-01 < Transition dipole moment: 0 -> 12 9.107356e-03 4.694777e-02 3.983091e-01 4.011698e-01 2.314859e-02 1.193294e-01 1.012401e+00 1.019672e+00 < Transition dipole moment: 0 -> 13 7.568630e-04 7.873374e-03 -5.960849e-02 6.013098e-02 1.923754e-03 2.001212e-02 -1.515097e-01 1.528377e-01 < Transition dipole moment: 0 -> 14 -5.872716e-03 2.024711e-02 -8.197891e-03 2.261945e-02 -1.492696e-02 5.146303e-02 -2.083697e-02 5.749293e-02 < Transition dipole moment: 0 -> 15 -2.889180e-03 -1.737212e-04 9.690949e-03 1.011395e-02 -7.343566e-03 -4.415552e-04 2.463194e-02 2.570711e-02 < Transition dipole moment: 0 -> 16 7.675154e-03 -5.551624e-02 -9.752349e-02 1.124802e-01 1.950830e-02 -1.411082e-01 -2.478800e-01 2.858962e-01 < Transition dipole moment: 0 -> 17 1.560406e-02 -2.727536e-02 -6.102063e-01 6.110148e-01 3.966157e-02 -6.932706e-02 -1.550990e+00 1.553045e+00 < Transition dipole moment: 0 -> 18 3.631240e-02 -6.819511e-01 5.046987e-02 6.847796e-01 9.229694e-02 -1.733347e+00 1.282816e-01 1.740537e+00 < Transition dipole moment: 0 -> 19 -9.200225e-03 -3.994425e-02 -3.679926e-02 5.508514e-02 -2.338464e-02 -1.015282e-01 -9.353442e-02 1.400125e-01 < Transition dipole moment: 0 -> 20 -1.322031e-01 -1.643179e-02 -2.212763e-02 1.350455e-01 -3.360268e-01 -4.176544e-02 -5.624284e-02 3.432515e-01 < Transition dipole moment: 0 -> 21 3.691779e-01 9.511453e-02 1.515177e-02 3.815346e-01 9.383568e-01 2.417571e-01 3.851198e-02 9.697645e-01 < Transition dipole moment: 0 -> 22 -1.031575e-02 -6.815478e-03 -8.198230e-03 1.483497e-02 -2.622002e-02 -1.732322e-02 -2.083783e-02 3.770674e-02 < Transition dipole moment: 0 -> 23 -1.293157e-02 3.122140e-03 -2.501507e-03 1.353628e-02 -3.286878e-02 7.935690e-03 -6.358199e-03 3.440579e-02 < Transition dipole moment: 0 -> 24 -4.805670e-03 3.776560e-02 7.290010e-01 7.299944e-01 -1.221480e-02 9.599060e-02 1.852936e+00 1.855461e+00 < Transition dipole moment: 0 -> 25 -1.429531e-03 2.713484e-02 -7.441194e-02 7.921793e-02 -3.633506e-03 6.896990e-02 -1.891363e-01 2.013519e-01 < Transition dipole moment: 0 -> 26 -1.527414e-04 6.801508e-01 -9.083202e-03 6.802114e-01 -3.882300e-04 1.728771e+00 -2.308720e-02 1.728925e+00 < Transition dipole moment: 0 -> 27 -9.356998e-04 5.751104e-02 2.553778e-03 5.757531e-02 -2.378312e-03 1.461785e-01 6.491058e-03 1.463419e-01 < Transition dipole moment: 0 -> 28 -1.222622e-03 -2.400538e-02 3.017203e-02 3.857596e-02 -3.107595e-03 -6.101561e-02 7.668967e-02 9.805033e-02 < Transition dipole moment: 0 -> 29 3.548936e-03 -4.487641e-02 7.170929e-03 4.558409e-02 9.020498e-03 -1.140645e-01 1.822669e-02 1.158632e-01 < Transition dipole moment: 0 -> 30 1.435467e-03 -1.860163e-02 -2.986867e-02 3.521674e-02 3.648594e-03 -4.728063e-02 -7.591860e-02 8.951203e-02 < Transition dipole moment: 0 -> 31 5.072228e-02 -3.927091e-02 1.219686e-02 6.529715e-02 1.289232e-01 -9.981672e-02 3.100133e-02 1.659688e-01 < Transition dipole moment: 0 -> 32 2.585544e-02 -2.132883e-02 1.884589e-02 3.845244e-02 6.571798e-02 -5.421248e-02 4.790148e-02 9.773637e-02 < Transition dipole moment: 0 -> 33 -1.634266e-03 -3.438965e-02 8.534894e-02 9.203130e-02 -4.153890e-03 -8.740980e-02 2.169354e-01 2.339203e-01 < Transition dipole moment: 0 -> 34 4.480192e-03 1.505495e-01 -3.861863e-01 4.145179e-01 1.138751e-02 3.826588e-01 -9.815880e-01 1.053600e+00 < Transition dipole moment: 0 -> 35 -9.343520e-03 -3.995945e-01 -1.394413e-01 4.233284e-01 -2.374886e-02 -1.015668e+00 -3.544245e-01 1.075994e+00 < Transition dipole moment: 0 -> 36 -3.906095e-02 -8.538684e-04 -1.266457e-03 3.909080e-02 -9.928305e-02 -2.170317e-03 -3.219014e-03 9.935893e-02 < Transition dipole moment: 0 -> 37 1.133749e+00 -1.795197e-02 -3.786478e-04 1.133891e+00 2.881702e+00 -4.562937e-02 -9.624268e-04 2.882064e+00 < Transition dipole moment: 0 -> 38 -8.979770e-02 3.491104e-03 9.996017e-03 9.041977e-02 -2.282430e-01 8.873503e-03 2.540735e-02 2.298242e-01 < Transition dipole moment: 0 -> 39 -6.724972e-02 4.317473e-03 1.923262e-03 6.741561e-02 -1.709318e-01 1.097392e-02 4.888447e-03 1.713534e-01 < Transition dipole moment: 0 -> 40 -5.005496e-03 4.523945e-03 1.926275e-03 7.016524e-03 -1.272270e-02 1.149872e-02 4.896104e-03 1.783423e-02 < Transition dipole moment: 0 -> 41 1.993355e-02 -1.521025e-03 -7.311969e-02 7.580336e-02 5.066604e-02 -3.866061e-03 -1.858518e-01 1.926730e-01 < Transition dipole moment: 0 -> 42 6.217808e-02 -8.621658e-02 2.709062e-03 1.063332e-01 1.580409e-01 -2.191407e-01 6.885750e-03 2.702721e-01 < Transition dipole moment: 0 -> 43 1.151522e+00 -1.247933e-02 3.547834e-03 1.151595e+00 2.926879e+00 -3.171929e-02 9.017696e-03 2.927064e+00 < Transition dipole moment: 0 -> 44 1.809162e-02 4.470835e-04 -1.127857e-02 2.132399e-02 4.598432e-02 1.136373e-03 -2.866726e-02 5.420019e-02 < Transition dipole moment: 0 -> 45 -7.064270e-02 -3.188323e-02 -3.060237e-01 3.156857e-01 -1.795559e-01 -8.103910e-02 -7.778349e-01 8.023931e-01 < Transition dipole moment: 0 -> 46 -2.866063e-01 -2.796446e-01 3.240646e-02 4.017393e-01 -7.284807e-01 -7.107858e-01 8.236902e-02 1.021120e+00 < Transition dipole moment: 0 -> 47 -8.015220e-01 9.556222e-02 1.156426e-02 8.072815e-01 -2.037266e+00 2.428950e-01 2.939341e-02 2.051905e+00 < Transition dipole moment: 0 -> 48 -5.224225e-04 -6.371085e-03 -1.083448e-02 1.257973e-02 -1.327866e-03 -1.619369e-02 -2.753852e-02 3.197450e-02 < Transition dipole moment: 0 -> 49 -2.554306e-03 5.663173e-03 -4.729220e-03 7.807786e-03 -6.492401e-03 1.439435e-02 -1.202048e-02 1.984542e-02 > Transition dipole moment: 0 -> 1 -1.472374e-03 2.523405e-05 -1.300069e-06 1.472591e-03 -3.742403e-03 6.413857e-05 -3.304447e-06 3.742954e-03 > Transition dipole moment: 0 -> 2 -3.450715e-02 5.443565e-04 -2.591367e-04 3.451242e-02 -8.770846e-02 1.383616e-03 -6.586598e-04 8.772184e-02 > Transition dipole moment: 0 -> 3 -9.615576e-03 -1.021886e-04 -4.615088e-03 1.066625e-02 -2.444036e-02 -2.597376e-04 -1.173039e-02 2.711090e-02 > Transition dipole moment: 0 -> 4 -1.096279e+00 1.936106e-02 -4.360366e-03 1.096459e+00 -2.786464e+00 4.921093e-02 -1.108295e-02 2.786920e+00 > Transition dipole moment: 0 -> 5 4.514882e-02 -8.537772e-02 -1.273278e-01 1.598128e-01 1.147569e-01 -2.170086e-01 -3.236350e-01 4.062037e-01 > Transition dipole moment: 0 -> 6 3.735909e-02 -1.311430e-01 7.623541e-02 1.562243e-01 9.495735e-02 -3.333323e-01 1.937711e-01 3.970826e-01 > Transition dipole moment: 0 -> 7 -2.651965e-02 5.789726e-04 -1.215425e-03 2.655380e-02 -6.740624e-02 1.471602e-03 -3.089303e-03 6.749304e-02 > Transition dipole moment: 0 -> 8 -1.003627e-01 1.023003e-03 8.541834e-04 1.003716e-01 -2.550966e-01 2.600215e-03 2.171118e-03 2.551191e-01 > Transition dipole moment: 0 -> 9 3.120293e-02 1.650852e-04 -9.680240e-04 3.121838e-02 7.930995e-02 4.196047e-04 -2.460472e-03 7.934921e-02 > Transition dipole moment: 0 -> 10 1.257083e-03 -2.126536e-03 -7.619254e-03 8.009709e-03 3.195187e-03 -5.405117e-03 -1.936621e-02 2.035865e-02 > Transition dipole moment: 0 -> 11 4.473530e-03 -7.451257e-03 2.167732e-03 8.957275e-03 1.137058e-02 -1.893921e-02 5.509825e-03 2.276713e-02 > Transition dipole moment: 0 -> 12 -1.975279e-03 -2.308046e-03 -4.712245e-02 4.722027e-02 -5.020660e-03 -5.866469e-03 -1.197733e-01 1.200220e-01 > Transition dipole moment: 0 -> 13 1.314604e-01 6.600228e-01 -2.642123e-02 6.735058e-01 3.341390e-01 1.677611e+00 -6.715608e-02 1.711881e+00 > Transition dipole moment: 0 -> 14 3.343420e-03 6.808852e-02 -6.488789e-03 6.847868e-02 8.498128e-03 1.730638e-01 -1.649286e-02 1.740555e-01 > Transition dipole moment: 0 -> 15 -5.296090e-03 1.442949e-01 -3.203499e-03 1.444276e-01 -1.346132e-02 3.667610e-01 -8.142483e-03 3.670983e-01 > Transition dipole moment: 0 -> 16 1.803801e-02 -6.888430e-03 1.697549e-02 2.570968e-02 4.584806e-02 -1.750864e-02 4.314739e-02 6.534749e-02 > Transition dipole moment: 0 -> 17 -2.584907e-02 5.687129e-03 2.222518e-02 3.456120e-02 -6.570181e-02 1.445524e-02 5.649079e-02 8.784583e-02 > Transition dipole moment: 0 -> 18 9.081985e-03 -1.847708e-03 5.796654e-03 1.093150e-02 2.308411e-02 -4.696407e-03 1.473363e-02 2.778510e-02 > Transition dipole moment: 0 -> 19 1.093449e-02 -2.269174e-03 1.965818e-02 2.260876e-02 2.779270e-02 -5.767667e-03 4.996612e-02 5.746575e-02 > Transition dipole moment: 0 -> 20 -1.217858e-01 2.595534e-01 -6.431507e-02 2.938302e-01 -3.095487e-01 6.597190e-01 -1.634726e-01 7.468419e-01 > Transition dipole moment: 0 -> 21 -4.936688e-02 5.838431e-02 2.686133e-01 2.792828e-01 -1.254781e-01 1.483981e-01 6.827470e-01 7.098663e-01 > Transition dipole moment: 0 -> 22 4.514490e-01 -1.158208e-01 -8.825028e-03 4.661529e-01 1.147469e+00 -2.943872e-01 -2.243099e-02 1.184843e+00 > Transition dipole moment: 0 -> 23 -5.754146e-03 -1.332911e-03 1.428227e-01 1.429447e-01 -1.462558e-02 -3.387924e-03 3.630191e-01 3.633294e-01 > Transition dipole moment: 0 -> 24 -2.099317e-02 5.013681e-03 3.490335e-02 4.103772e-02 -5.335934e-02 1.274351e-02 8.871549e-02 1.043075e-01 > Transition dipole moment: 0 -> 25 1.233114e-02 -8.533739e-02 -4.747309e-03 8.635429e-02 3.134264e-02 -2.169060e-01 -1.206646e-02 2.194908e-01 > Transition dipole moment: 0 -> 26 3.008945e-01 -1.226502e-01 -9.766178e-03 3.250783e-01 7.647976e-01 -3.117457e-01 -2.482315e-02 8.262669e-01 > Transition dipole moment: 0 -> 27 6.270404e-02 1.996255e-02 1.915627e-03 6.583289e-02 1.593778e-01 5.073975e-02 4.869039e-03 1.673306e-01 > Transition dipole moment: 0 -> 28 4.404367e-03 -3.137668e-03 -8.229951e-02 8.247698e-02 1.119479e-02 -7.975158e-03 -2.091845e-01 2.096356e-01 > Transition dipole moment: 0 -> 29 3.206046e-01 -1.124799e-02 4.868631e-03 3.208388e-01 8.148958e-01 -2.858953e-02 1.237483e-02 8.154910e-01 > Transition dipole moment: 0 -> 30 3.781628e-02 -4.067249e-03 -5.257167e-03 3.839598e-02 9.611942e-02 -1.033792e-02 -1.336239e-02 9.759288e-02 > Transition dipole moment: 0 -> 31 3.403345e-02 -2.547838e-03 6.796894e-03 3.479893e-02 8.650443e-02 -6.475960e-03 1.727599e-02 8.845006e-02 > Transition dipole moment: 0 -> 32 -6.516531e-03 2.564750e-04 8.285056e-02 8.310683e-02 -1.656337e-02 6.518947e-04 2.105852e-01 2.112365e-01 > Transition dipole moment: 0 -> 33 6.853180e-02 -7.133215e-02 -4.391819e-04 9.891954e-02 1.741905e-01 -1.813083e-01 -1.116289e-03 2.514284e-01 > Transition dipole moment: 0 -> 34 -6.377398e-04 5.125559e-03 -1.216751e-01 1.217847e-01 -1.620973e-03 1.302787e-02 -3.092674e-01 3.095459e-01 > Transition dipole moment: 0 -> 35 1.901380e-02 3.752109e-02 2.232485e-02 4.762096e-02 4.832826e-02 9.536913e-02 5.674411e-02 1.210404e-01 > Transition dipole moment: 0 -> 36 -6.990594e-02 -2.870909e-02 4.423130e-03 7.570084e-02 -1.776832e-01 -7.297123e-02 1.124248e-02 1.924124e-01 > Transition dipole moment: 0 -> 37 1.864862e-02 6.727435e-03 1.485583e-02 2.477348e-02 4.740008e-02 1.709944e-02 3.775977e-02 6.296792e-02 > Transition dipole moment: 0 -> 38 -7.241903e-03 3.183488e-03 4.247084e-03 8.978724e-03 -1.840709e-02 8.091621e-03 1.079501e-02 2.282164e-02 > Transition dipole moment: 0 -> 39 -3.129959e-02 1.845318e-02 -1.348345e-04 3.633459e-02 -7.955564e-02 4.690330e-02 -3.427152e-04 9.235333e-02 > Transition dipole moment: 0 -> 40 -6.741383e-01 -5.208998e-02 7.095841e-03 6.761850e-01 -1.713489e+00 -1.323996e-01 1.803583e-02 1.718691e+00 > Transition dipole moment: 0 -> 41 1.904574e-02 -1.688451e-03 -2.072080e-01 2.080883e-01 4.840945e-02 -4.291615e-03 -5.266704e-01 5.289079e-01 > Transition dipole moment: 0 -> 42 -2.365830e-01 3.049950e-01 -1.162497e-03 3.859985e-01 -6.013342e-01 7.752201e-01 -2.954773e-03 9.811104e-01 > Transition dipole moment: 0 -> 43 3.955702e-01 -2.121183e-02 -5.587970e-03 3.961779e-01 1.005439e+00 -5.391510e-02 -1.420321e-02 1.006984e+00 > Transition dipole moment: 0 -> 44 -3.935086e-03 2.780161e-02 1.456611e-01 1.483427e-01 -1.000199e-02 7.066465e-02 3.702336e-01 3.770497e-01 > Transition dipole moment: 0 -> 45 -8.710054e-03 1.476861e-01 -3.729491e-02 1.525712e-01 -2.213875e-02 3.753808e-01 -9.479424e-02 3.877974e-01 > Transition dipole moment: 0 -> 46 1.419660e-02 1.497047e-02 5.039968e-01 5.044189e-01 3.608416e-02 3.805114e-02 1.281032e+00 1.282105e+00 > Transition dipole moment: 0 -> 47 -4.307469e-01 -3.909181e-02 2.713852e-03 4.325256e-01 -1.094850e+00 -9.936149e-02 6.897926e-03 1.099371e+00 > Transition dipole moment: 0 -> 48 1.185276e-02 -1.076445e-03 -1.488089e-01 1.492841e-01 3.012671e-02 -2.736051e-03 -3.782346e-01 3.794423e-01 > Transition dipole moment: 0 -> 49 -1.228610e-01 2.086929e-01 -2.580469e-03 2.421863e-01 -3.122815e-01 5.304446e-01 -6.558898e-03 6.155764e-01 < Core kinetic: 3.380019e-05 9.197574e-04 < Core repulsion: 2.185192e+01 5.946256e+02 > Core kinetic: 5.177742e-02 1.408947e+00 > Core repulsion: 2.177739e+01 5.925978e+02 < (inc. core rep.): -1.202050e+01 -3.270972e+02 < Total: -1.202047e+01 -3.270963e+02 < Error: -1.510670e-07 -4.110776e-06 > (inc. core rep.): 3.722485e+00 1.012948e+02 > Total: 3.774262e+00 1.027037e+02 > Error: 4.166372e-02 1.133737e+00 < Atom coordinates: 0 C 1.047258e-04 3.773860e-02 -6.808250e-06 5.541852e-05 1.997041e-02 -3.602771e-06 < Atom coordinates: 1 C 2.822760e+00 -2.831134e-02 3.781059e-03 1.493740e+00 -1.498172e-02 2.000850e-03 < Atom coordinates: 2 H -6.617339e-01 1.967770e+00 1.871957e-03 -3.501745e-01 1.041299e+00 9.905968e-04 < Atom coordinates: 3 H -6.957804e-01 -9.834923e-01 -1.738395e+00 -3.681911e-01 -5.204417e-01 -9.199190e-01 < Atom coordinates: 4 H -6.994035e-01 -9.841242e-01 1.703698e+00 -3.701084e-01 -5.207761e-01 9.015579e-01 < Atom coordinates: 5 H 3.499833e+00 9.826411e-01 -1.702097e+00 1.852032e+00 5.199913e-01 -9.007108e-01 < Atom coordinates: 6 H 3.458498e+00 9.902029e-01 1.719676e+00 1.830158e+00 5.239928e-01 9.100135e-01 < Atom coordinates: 7 H 3.515153e+00 -1.965751e+00 9.798755e-07 1.860139e+00 -1.040231e+00 5.185278e-07 > Atom coordinates: 0 C -2.879815e-05 3.788272e-02 -3.255698e-06 -1.523932e-05 2.004667e-02 -1.722841e-06 > Atom coordinates: 1 C 2.823503e+00 -2.838088e-02 3.778859e-03 1.494134e+00 -1.501852e-02 1.999686e-03 > Atom coordinates: 2 H -6.701104e-01 1.978021e+00 1.843610e-03 -3.546071e-01 1.046723e+00 9.755965e-04 > Atom coordinates: 3 H -7.045596e-01 -9.892284e-01 -1.746845e+00 -3.728369e-01 -5.234771e-01 -9.243906e-01 > Atom coordinates: 4 H -7.083032e-01 -9.899835e-01 1.712076e+00 -3.748179e-01 -5.238767e-01 9.059914e-01 > Atom coordinates: 5 H 3.506160e+00 9.910968e-01 -1.716182e+00 1.855380e+00 5.244658e-01 -9.081642e-01 > Atom coordinates: 6 H 3.464486e+00 9.987124e-01 1.733861e+00 1.833327e+00 5.284959e-01 9.175200e-01 > Atom coordinates: 7 H 3.521620e+00 -1.982260e+00 -1.487995e-05 1.863561e+00 -1.048967e+00 -7.874132e-06 < Center of Mass: 1.409688e+00 4.008517e-03 9.965590e-04 7.459748e-01 2.121216e-03 5.273563e-04 > Center of Mass: 1.409688e+00 4.008506e-03 9.965588e-04 7.459748e-01 2.121210e-03 5.273562e-04 < Atom momenta: 0 C 5.321409e-03 -2.839339e-03 -3.466291e-04 4.433995e-01 -2.365842e-01 -2.888242e-02 < Atom momenta: 1 C -5.761929e-03 1.754406e-03 8.181627e-05 -4.801052e-01 1.461835e-01 6.817234e-03 < Atom momenta: 2 H -1.404787e-03 1.601702e-03 -7.541686e-05 -1.170520e-01 1.334597e-01 -6.284011e-03 < Atom momenta: 3 H -7.336642e-04 4.700417e-04 6.532582e-04 -6.113160e-02 3.916561e-02 5.443188e-02 < Atom momenta: 4 H -8.734533e-04 1.927284e-04 -3.386435e-04 -7.277935e-02 1.605884e-02 -2.821702e-02 < Atom momenta: 5 H 1.060833e-03 -7.074233e-05 -8.667941e-05 8.839254e-02 -5.894512e-03 -7.222448e-03 < Atom momenta: 6 H 1.274173e-03 -5.824522e-05 1.082755e-04 1.061688e-01 -4.853207e-03 9.021911e-03 < Atom momenta: 7 H 1.117418e-03 -1.050551e-03 4.018976e-06 9.310740e-02 -8.753577e-02 3.348759e-04 > Atom momenta: 0 C -1.363165e-03 4.496619e-03 -1.609588e-04 -1.135839e-01 3.746749e-01 -1.341168e-02 > Atom momenta: 1 C 3.199211e-02 -1.783582e-03 -3.040259e-05 2.665701e+00 -1.486146e-01 -2.533256e-03 > Atom momenta: 2 H -3.706993e-02 4.515165e-02 -1.949267e-04 -3.088804e+00 3.762202e+00 -1.624201e-02 > Atom momenta: 3 H -3.812303e-02 -2.392033e-02 -3.526599e-02 -3.176551e+00 -1.993130e+00 -2.938492e+00 > Atom momenta: 4 H -3.877382e-02 -2.471603e-02 3.526748e-02 -3.230777e+00 -2.059431e+00 2.938617e+00 > Atom momenta: 5 H 2.797370e-02 3.591820e-02 -6.003325e-02 2.330872e+00 2.992837e+00 -5.002192e+00 > Atom momenta: 6 H 2.674216e-02 3.616087e-02 6.048208e-02 2.228255e+00 3.013057e+00 5.039590e+00 > Atom momenta: 7 H 2.862198e-02 -7.130739e-02 -6.403855e-05 2.384889e+00 -5.941595e+00 -5.335928e-03 --------------------------------------------------- --------- Test of PM3/PDDG/CIS-singlet-force ---- --------- With Davidson for the CIS -------- --------------------------------------------------- >>> C2H6 <<< MPI processes: 1 MKL_NUM_THREADS:1 OMP_NUM_THREADS:1 command: ../src/molds < c2h6_pm3pddg_davidsonCIS_singlet_force.in > temp.dat command: diff c2h6_pm3pddg_davidsonCIS_singlet_force.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < Energy of MO: 0 occ -1.296600e+00 -3.528257e+01 < Energy of MO: 1 occ -8.489860e-01 -2.310227e+01 < Energy of MO: 2 occ -5.677530e-01 -1.544947e+01 < Energy of MO: 3 occ -5.624206e-01 -1.530436e+01 < Energy of MO: 4 occ -4.997217e-01 -1.359823e+01 < Energy of MO: 5 occ -4.381053e-01 -1.192155e+01 < Energy of MO: 6 occ -4.317509e-01 -1.174863e+01 < Energy of MO: 7 unocc 1.407288e-01 3.829457e+00 < Energy of MO: 8 unocc 1.509286e-01 4.107010e+00 < Energy of MO: 9 unocc 1.615462e-01 4.395930e+00 < Energy of MO: 10 unocc 1.659177e-01 4.514887e+00 < Energy of MO: 11 unocc 1.792993e-01 4.879021e+00 < Energy of MO: 12 unocc 1.903692e-01 5.180251e+00 < Energy of MO: 13 unocc 1.963613e-01 5.343305e+00 > Energy of MO: 0 occ -3.527103e+00 -9.597812e+01 > Energy of MO: 1 occ -3.076154e+00 -8.370707e+01 > Energy of MO: 2 occ -2.776409e+00 -7.555053e+01 > Energy of MO: 3 occ -2.774546e+00 -7.549984e+01 > Energy of MO: 4 occ -2.680313e+00 -7.293562e+01 > Energy of MO: 5 occ -2.615095e+00 -7.116092e+01 > Energy of MO: 6 occ -2.554424e+00 -6.950998e+01 > Energy of MO: 7 unocc -2.491072e+00 -6.778606e+01 > Energy of MO: 8 unocc -2.457266e+00 -6.686614e+01 > Energy of MO: 9 unocc -2.455335e+00 -6.681359e+01 > Energy of MO: 10 unocc -2.403986e+00 -6.541630e+01 > Energy of MO: 11 unocc -2.054494e+00 -5.590606e+01 > Energy of MO: 12 unocc -1.985911e+00 -5.403982e+01 > Energy of MO: 13 unocc -1.966925e+00 -5.352318e+01 < Electronic energy(SCF): -1.229907e+01 -3.346774e+02 > Electronic energy(SCF): 3.868416e+00 1.052658e+02 < Total Dipole moment(SCF): -1.966020e-02 -3.375670e-02 -1.470642e-02 4.174107e-02 -4.997125e-02 -8.580099e-02 -3.738000e-02 1.060952e-01 > Total Dipole moment(SCF): 6.742153e+00 -1.677261e-01 -1.797682e-02 6.744263e+00 1.713685e+01 -4.263173e-01 -4.569252e-02 1.714221e+01 < Electronic Dipole moment(SCF): 8.026715e-03 -2.242112e-02 -5.620179e-04 2.382122e-02 2.040188e-02 -5.698881e-02 -1.428507e-03 6.054751e-02 > Electronic Dipole moment(SCF): 6.769840e+00 -1.563905e-01 -3.832416e-03 6.771647e+00 1.720722e+01 -3.975051e-01 -9.741032e-03 1.721181e+01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.698901e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.685691e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.257965e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.741209e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.820160e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.838387e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.849500e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.338696e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -7.585795e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.545737e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 > > Davidson iter=11 > Dimension of the expansion vectors reaches to the dimension of the CIS-matrix. > Hence, we go to the Direct-CIS. > ====== DONE: Davidson-CIS ===== < Davidson for PM3/PDDG-CIS met convergence criterion(^^b > ====== START: Direct-CIS ===== < ====== DONE: Davidson-CIS ===== > ====== DONE: Direct-CIS ===== < Excitation energies: 1 2.785983e-01 7.581107e+00 -6.392040e-01 (6 -> 9) < Excitation energies: 2 2.791917e-01 7.597252e+00 9.099852e-01 (6 -> 7) < Excitation energies: 3 2.837531e-01 7.721375e+00 9.016325e-01 (5 -> 7) < Excitation energies: 4 2.901090e-01 7.894332e+00 8.681947e-01 (6 -> 8) > Excitation energies: 1 -5.248991e-02 -1.428335e+00 1.336071e-03 (6 -> 7) > Excitation energies: 2 -3.473704e-02 -9.452505e-01 2.885118e-02 (6 -> 7) > Excitation energies: 3 -1.892448e-02 -5.149654e-01 2.741424e-02 (6 -> 8) > Excitation energies: 4 2.728481e-02 7.424635e-01 9.774370e-01 (6 -> 7) < Total dipole moment: 0 -1.966020e-02 -3.375670e-02 -1.470642e-02 4.174107e-02 -4.997125e-02 -8.580099e-02 -3.738000e-02 1.060952e-01 < Total dipole moment: 1 -1.964944e-02 -2.163966e-02 3.906827e-03 2.948963e-02 -4.994390e-02 -5.500253e-02 9.930166e-03 7.495518e-02 < Total dipole moment: 2 -7.462659e-03 -3.608447e-02 -1.061815e-02 3.834743e-02 -1.896819e-02 -9.171760e-02 -2.698865e-02 9.746947e-02 < Total dipole moment: 3 -6.840871e-02 -3.949874e-02 -2.067121e-02 8.165293e-02 -1.738776e-01 -1.003958e-01 -5.254097e-02 2.075411e-01 < Total dipole moment: 4 4.241457e-02 -6.024511e-02 -3.958870e-02 8.364051e-02 1.078071e-01 -1.531278e-01 -1.006245e-01 2.125930e-01 > Total dipole moment: 0 6.742153e+00 -1.677261e-01 -1.797682e-02 6.744263e+00 1.713685e+01 -4.263173e-01 -4.569252e-02 1.714221e+01 > Total dipole moment: 1 6.742155e+00 -1.677261e-01 -1.797681e-02 6.744265e+00 1.713685e+01 -4.263173e-01 -4.569250e-02 1.714221e+01 > Total dipole moment: 2 6.743089e+00 -1.677374e-01 -1.797310e-02 6.745199e+00 1.713923e+01 -4.263460e-01 -4.568307e-02 1.714459e+01 > Total dipole moment: 3 6.743121e+00 -1.677515e-01 -1.798200e-02 6.745231e+00 1.713931e+01 -4.263820e-01 -4.570570e-02 1.714467e+01 > Total dipole moment: 4 7.813464e+00 -1.806365e-01 -1.369133e-02 7.815563e+00 1.985985e+01 -4.591323e-01 -3.479991e-02 1.986518e+01 < Electronic dipole moment: 0 8.026715e-03 -2.242112e-02 -5.620179e-04 2.382122e-02 2.040188e-02 -5.698881e-02 -1.428507e-03 6.054751e-02 < Electronic dipole moment: 1 8.037475e-03 -1.030407e-02 1.805123e-02 2.228501e-02 2.042923e-02 -2.619034e-02 4.588165e-02 5.664286e-02 < Electronic dipole moment: 2 2.022425e-02 -2.474889e-02 3.526250e-03 3.215529e-02 5.140494e-02 -6.290541e-02 8.962834e-03 8.173060e-02 < Electronic dipole moment: 3 -4.072180e-02 -2.816316e-02 -6.526805e-03 4.994024e-02 -1.035045e-01 -7.158362e-02 -1.658949e-02 1.269354e-01 < Electronic dipole moment: 4 7.010148e-02 -4.890953e-02 -2.544430e-02 8.918392e-02 1.781802e-01 -1.243157e-01 -6.467298e-02 2.266830e-01 > Electronic dipole moment: 0 6.769840e+00 -1.563905e-01 -3.832416e-03 6.771647e+00 1.720722e+01 -3.975051e-01 -9.741032e-03 1.721181e+01 > Electronic dipole moment: 1 6.769842e+00 -1.563905e-01 -3.832408e-03 6.771649e+00 1.720722e+01 -3.975051e-01 -9.741011e-03 1.721182e+01 > Electronic dipole moment: 2 6.770776e+00 -1.564018e-01 -3.828697e-03 6.772583e+00 1.720960e+01 -3.975338e-01 -9.731579e-03 1.721419e+01 > Electronic dipole moment: 3 6.770808e+00 -1.564159e-01 -3.837603e-03 6.772615e+00 1.720968e+01 -3.975698e-01 -9.754215e-03 1.721427e+01 > Electronic dipole moment: 4 7.841151e+00 -1.693009e-01 4.530662e-04 7.842978e+00 1.993022e+01 -4.303201e-01 1.151580e-03 1.993487e+01 < Transition dipole moment: 0 -> 1 -1.336806e-01 -2.101380e-01 -7.249835e-02 2.593926e-01 -3.397824e-01 -5.341176e-01 -1.842725e-01 6.593103e-01 < Transition dipole moment: 0 -> 2 -3.073845e-02 -4.927661e-02 -1.306558e+00 1.307848e+00 -7.812935e-02 -1.252487e-01 -3.320939e+00 3.324218e+00 < Transition dipole moment: 0 -> 3 1.624994e-01 1.296140e+00 -6.162610e-02 1.307739e+00 4.130324e-01 3.294459e+00 -1.566380e-01 3.323942e+00 < Transition dipole moment: 0 -> 4 -4.556120e-03 -4.980080e-02 -8.575460e-02 9.927099e-02 -1.158051e-02 -1.265810e-01 -2.179665e-01 2.523217e-01 > Transition dipole moment: 0 -> 1 -1.516345e-03 2.561578e-05 -1.561974e-06 1.516562e-03 -3.854166e-03 6.510883e-05 -3.970143e-06 3.854718e-03 > Transition dipole moment: 0 -> 2 -3.270371e-02 5.078179e-04 -2.593650e-04 3.270868e-02 -8.312456e-02 1.290745e-03 -6.592401e-04 8.313719e-02 > Transition dipole moment: 0 -> 3 -1.011474e-02 -8.807311e-05 -3.970282e-03 1.086641e-02 -2.570912e-02 -2.238595e-04 -1.009145e-02 2.761967e-02 > Transition dipole moment: 0 -> 4 -1.109670e+00 1.934621e-02 -4.672627e-03 1.109849e+00 -2.820501e+00 4.917317e-02 -1.187663e-02 2.820955e+00 < (inc. core rep.): -1.202047e+01 -3.270963e+02 < Total: -1.202047e+01 -3.270963e+02 > (inc. core rep.): 3.815926e+00 1.038375e+02 > Total: 3.815926e+00 1.038375e+02 < Energy of MO: 0 occ -1.296598e+00 -3.528252e+01 < Energy of MO: 1 occ -8.489852e-01 -2.310225e+01 < Energy of MO: 2 occ -5.677515e-01 -1.544943e+01 < Energy of MO: 3 occ -5.624201e-01 -1.530435e+01 < Energy of MO: 4 occ -4.997233e-01 -1.359827e+01 < Energy of MO: 5 occ -4.381037e-01 -1.192150e+01 < Energy of MO: 6 occ -4.317503e-01 -1.174862e+01 < Energy of MO: 7 unocc 1.407285e-01 3.829448e+00 < Energy of MO: 8 unocc 1.509288e-01 4.107014e+00 < Energy of MO: 9 unocc 1.615459e-01 4.395922e+00 < Energy of MO: 10 unocc 1.659166e-01 4.514858e+00 < Energy of MO: 11 unocc 1.792997e-01 4.879032e+00 < Energy of MO: 12 unocc 1.903694e-01 5.180256e+00 < Energy of MO: 13 unocc 1.963601e-01 5.343273e+00 > Energy of MO: 0 occ -3.526484e+00 -9.596127e+01 > Energy of MO: 1 occ -3.075687e+00 -8.369438e+01 > Energy of MO: 2 occ -2.775985e+00 -7.553899e+01 > Energy of MO: 3 occ -2.774123e+00 -7.548832e+01 > Energy of MO: 4 occ -2.679879e+00 -7.292381e+01 > Energy of MO: 5 occ -2.614654e+00 -7.114891e+01 > Energy of MO: 6 occ -2.554014e+00 -6.949882e+01 > Energy of MO: 7 unocc -2.490690e+00 -6.777566e+01 > Energy of MO: 8 unocc -2.456842e+00 -6.685460e+01 > Energy of MO: 9 unocc -2.454911e+00 -6.680207e+01 > Energy of MO: 10 unocc -2.403527e+00 -6.540382e+01 > Energy of MO: 11 unocc -2.054003e+00 -5.589271e+01 > Energy of MO: 12 unocc -1.985427e+00 -5.402664e+01 > Energy of MO: 13 unocc -1.966429e+00 -5.350968e+01 < Electronic energy(SCF): -1.229907e+01 -3.346774e+02 > Electronic energy(SCF): 3.864661e+00 1.051636e+02 < Core repulsion energy: 2.185253e+01 5.946423e+02 > Core repulsion energy: 2.184953e+01 5.945607e+02 < Total Dipole moment(SCF): -1.965222e-02 -3.374675e-02 -1.470258e-02 4.172791e-02 -4.995097e-02 -8.577569e-02 -3.737023e-02 1.060618e-01 > Total Dipole moment(SCF): 6.744362e+00 -1.678115e-01 -1.799181e-02 6.746473e+00 1.714246e+01 -4.265345e-01 -4.573063e-02 1.714783e+01 < Electronic Dipole moment(SCF): 8.031947e-03 -2.241794e-02 -5.598227e-04 2.381994e-02 2.041518e-02 -5.698074e-02 -1.422928e-03 6.054427e-02 > Electronic Dipole moment(SCF): 6.772239e+00 -1.564592e-01 -3.848654e-03 6.774047e+00 1.721332e+01 -3.976796e-01 -9.782304e-03 1.721791e+01 < Core Dipole moment: -2.768417e-02 -1.132880e-02 -1.414276e-02 3.308735e-02 -7.036615e-02 -2.879496e-02 -3.594731e-02 8.409966e-02 > Core Dipole moment: -2.787715e-02 -1.135239e-02 -1.414316e-02 3.325720e-02 -7.085667e-02 -2.885492e-02 -3.594832e-02 8.453139e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.698915e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.685671e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.258046e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.741197e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.820174e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.838330e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.849456e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.338653e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -7.597019e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.546108e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 > > Davidson iter=11 > Dimension of the expansion vectors reaches to the dimension of the CIS-matrix. > Hence, we go to the Direct-CIS. > ====== DONE: Davidson-CIS ===== < Davidson for PM3/PDDG-CIS met convergence criterion(^^b > ====== START: Direct-CIS ===== < ====== DONE: Davidson-CIS ===== > ====== DONE: Direct-CIS ===== < Excitation energies: 1 2.785977e-01 7.581090e+00 -6.391997e-01 (6 -> 9) < Excitation energies: 2 2.791911e-01 7.597237e+00 9.099848e-01 (6 -> 7) < Excitation energies: 3 2.837519e-01 7.721343e+00 9.016391e-01 (5 -> 7) < Excitation energies: 4 2.901088e-01 7.894327e+00 8.681948e-01 (6 -> 8) > Excitation energies: 1 -5.247109e-02 -1.427822e+00 1.334315e-03 (6 -> 7) > Excitation energies: 2 -3.466730e-02 -9.433527e-01 2.893115e-02 (6 -> 7) > Excitation energies: 3 -1.897145e-02 -5.162434e-01 2.765099e-02 (6 -> 8) > Excitation energies: 4 2.724793e-02 7.414600e-01 9.774591e-01 (6 -> 7) < Total dipole moment: 0 -1.965222e-02 -3.374675e-02 -1.470258e-02 4.172791e-02 -4.995097e-02 -8.577569e-02 -3.737023e-02 1.060618e-01 < Total dipole moment: 1 -1.964202e-02 -2.163109e-02 3.905972e-03 2.947829e-02 -4.992504e-02 -5.498076e-02 9.927994e-03 7.492635e-02 < Total dipole moment: 2 -7.448831e-03 -3.607203e-02 -1.061333e-02 3.833170e-02 -1.893304e-02 -9.168598e-02 -2.697640e-02 9.742949e-02 < Total dipole moment: 3 -6.838731e-02 -3.948660e-02 -2.066458e-02 8.162745e-02 -1.738232e-01 -1.003650e-01 -5.252413e-02 2.074763e-01 < Total dipole moment: 4 4.241604e-02 -6.022836e-02 -3.957786e-02 8.362406e-02 1.078108e-01 -1.530853e-01 -1.005969e-01 2.125512e-01 > Total dipole moment: 0 6.744362e+00 -1.678115e-01 -1.799181e-02 6.746473e+00 1.714246e+01 -4.265345e-01 -4.573063e-02 1.714783e+01 > Total dipole moment: 1 6.744364e+00 -1.678116e-01 -1.799180e-02 6.746475e+00 1.714247e+01 -4.265346e-01 -4.573061e-02 1.714783e+01 > Total dipole moment: 2 6.745304e+00 -1.678230e-01 -1.798807e-02 6.747416e+00 1.714486e+01 -4.265635e-01 -4.572113e-02 1.715022e+01 > Total dipole moment: 3 6.745345e+00 -1.678374e-01 -1.799710e-02 6.747457e+00 1.714496e+01 -4.266003e-01 -4.574408e-02 1.715033e+01 > Total dipole moment: 4 7.816811e+00 -1.807701e-01 -1.370980e-02 7.818913e+00 1.986835e+01 -4.594718e-01 -3.484684e-02 1.987370e+01 < Electronic dipole moment: 0 8.031947e-03 -2.241794e-02 -5.598227e-04 2.381994e-02 2.041518e-02 -5.698074e-02 -1.422928e-03 6.054427e-02 < Electronic dipole moment: 1 8.042150e-03 -1.030229e-02 1.804873e-02 2.228385e-02 2.044111e-02 -2.618581e-02 4.587530e-02 5.663990e-02 < Electronic dipole moment: 2 2.023534e-02 -2.474323e-02 3.529424e-03 3.215825e-02 5.143310e-02 -6.289102e-02 8.970904e-03 8.173813e-02 < Electronic dipole moment: 3 -4.070314e-02 -2.815780e-02 -6.521825e-03 4.992135e-02 -1.034571e-01 -7.157000e-02 -1.657683e-02 1.268874e-01 < Electronic dipole moment: 4 7.010021e-02 -4.889956e-02 -2.543511e-02 8.917483e-02 1.781770e-01 -1.242903e-01 -6.464961e-02 2.266599e-01 > Electronic dipole moment: 0 6.772239e+00 -1.564592e-01 -3.848654e-03 6.774047e+00 1.721332e+01 -3.976796e-01 -9.782304e-03 1.721791e+01 > Electronic dipole moment: 1 6.772241e+00 -1.564592e-01 -3.848646e-03 6.774049e+00 1.721332e+01 -3.976796e-01 -9.782283e-03 1.721792e+01 > Electronic dipole moment: 2 6.773182e+00 -1.564706e-01 -3.844917e-03 6.774990e+00 1.721571e+01 -3.977086e-01 -9.772807e-03 1.722031e+01 > Electronic dipole moment: 3 6.773222e+00 -1.564850e-01 -3.853945e-03 6.775031e+00 1.721582e+01 -3.977454e-01 -9.795753e-03 1.722041e+01 > Electronic dipole moment: 4 7.844688e+00 -1.694177e-01 4.333569e-04 7.846517e+00 1.993921e+01 -4.306169e-01 1.101484e-03 1.994386e+01 < Transition dipole moment: 0 -> 1 -1.337156e-01 -2.100726e-01 -7.242105e-02 2.593360e-01 -3.398713e-01 -5.339514e-01 -1.840760e-01 6.591665e-01 < Transition dipole moment: 0 -> 2 -3.073793e-02 -4.928706e-02 -1.306564e+00 1.307855e+00 -7.812804e-02 -1.252752e-01 -3.320956e+00 3.324237e+00 < Transition dipole moment: 0 -> 3 1.624670e-01 1.296163e+00 -6.161899e-02 1.307758e+00 4.129499e-01 3.294518e+00 -1.566199e-01 3.323989e+00 < Transition dipole moment: 0 -> 4 -4.555508e-03 -4.979237e-02 -8.573911e-02 9.925335e-02 -1.157895e-02 -1.265596e-01 -2.179271e-01 2.522769e-01 > Transition dipole moment: 0 -> 1 -1.513623e-03 2.558680e-05 -1.546857e-06 1.513840e-03 -3.847248e-03 6.503516e-05 -3.931719e-06 3.847799e-03 > Transition dipole moment: 0 -> 2 -3.277850e-02 5.093320e-04 -2.593274e-04 3.278349e-02 -8.331467e-02 1.294593e-03 -6.591448e-04 8.332733e-02 > Transition dipole moment: 0 -> 3 -1.009504e-02 -8.874364e-05 -3.998340e-03 1.085838e-02 -2.565904e-02 -2.255639e-04 -1.016277e-02 2.759926e-02 > Transition dipole moment: 0 -> 4 -1.109161e+00 1.934882e-02 -4.657855e-03 1.109339e+00 -2.819206e+00 4.917980e-02 -1.183909e-02 2.819659e+00 < Core kinetic: 1.356307e-06 3.690729e-05 < Core repulsion: 2.185253e+01 5.946423e+02 > Core kinetic: 2.088166e-03 5.682234e-02 > Core repulsion: 2.184953e+01 5.945607e+02 < (inc. core rep.): -1.202047e+01 -3.270963e+02 < Total: -1.202047e+01 -3.270963e+02 < Error: -1.381869e-07 -3.760287e-06 > (inc. core rep.): 3.812190e+00 1.037358e+02 > Total: 3.814278e+00 1.037926e+02 > Error: 1.648040e-03 4.484581e-02 < Atom coordinates: 0 C 4.190872e-06 3.779228e-02 -2.719618e-07 2.217714e-06 1.999882e-02 -1.439160e-07 < Atom coordinates: 1 C 2.822868e+00 -2.834451e-02 3.779516e-03 1.493798e+00 -1.499927e-02 2.000034e-03 < Atom coordinates: 2 H -6.614174e-01 1.967409e+00 1.889012e-03 -3.500070e-01 1.041108e+00 9.996223e-04 < Atom coordinates: 3 H -6.956151e-01 -9.835981e-01 -1.738542e+00 -3.681036e-01 -5.204977e-01 -9.199968e-01 < Atom coordinates: 4 H -6.992069e-01 -9.841676e-01 1.703774e+00 -3.700043e-01 -5.207990e-01 9.015983e-01 < Atom coordinates: 5 H 3.499594e+00 9.826569e-01 -1.702077e+00 1.851905e+00 5.199997e-01 -9.007004e-01 < Atom coordinates: 6 H 3.458211e+00 9.902160e-01 1.719652e+00 1.830006e+00 5.239997e-01 9.100005e-01 < Atom coordinates: 7 H 3.514901e+00 -1.965514e+00 4.054235e-08 1.860006e+00 -1.040105e+00 2.145409e-08 > Atom coordinates: 0 C -1.222011e-06 3.779804e-02 -1.336058e-07 -6.466602e-07 2.000186e-02 -7.070113e-08 > Atom coordinates: 1 C 2.822898e+00 -2.834729e-02 3.779429e-03 1.493813e+00 -1.500074e-02 1.999988e-03 > Atom coordinates: 2 H -6.617529e-01 1.967820e+00 1.887868e-03 -3.501845e-01 1.041326e+00 9.990168e-04 > Atom coordinates: 3 H -6.959667e-01 -9.838281e-01 -1.738881e+00 -3.682897e-01 -5.206194e-01 -9.201761e-01 > Atom coordinates: 4 H -6.995633e-01 -9.844026e-01 1.704110e+00 -3.701930e-01 -5.209234e-01 9.017762e-01 > Atom coordinates: 5 H 3.499848e+00 9.829958e-01 -1.702642e+00 1.852040e+00 5.201790e-01 -9.009991e-01 > Atom coordinates: 6 H 3.458451e+00 9.905570e-01 1.720220e+00 1.830133e+00 5.241802e-01 9.103013e-01 > Atom coordinates: 7 H 3.515160e+00 -1.966176e+00 -5.903849e-07 1.860143e+00 -1.040455e+00 -3.124182e-07 < Atom momenta: 0 C 1.065189e-03 -5.691126e-04 -6.914109e-05 8.875550e-02 -4.742056e-02 -5.761091e-03 < Atom momenta: 1 C -1.153312e-03 3.515914e-04 1.631255e-05 -9.609822e-02 2.929589e-02 1.359222e-03 < Atom momenta: 2 H -2.814228e-04 3.214692e-04 -1.521317e-05 -2.344918e-02 2.678600e-02 -1.267618e-03 < Atom momenta: 3 H -1.470000e-04 9.399101e-05 1.305983e-04 -1.224858e-02 7.831677e-03 1.088193e-02 < Atom momenta: 4 H -1.746908e-04 3.852551e-05 -6.793843e-05 -1.455588e-02 3.210087e-03 -5.660881e-03 < Atom momenta: 5 H 2.122389e-04 -1.406589e-05 -1.740592e-05 1.768452e-02 -1.172022e-03 -1.450325e-03 < Atom momenta: 6 H 2.552336e-04 -1.150902e-05 2.192710e-05 2.126700e-02 -9.589737e-04 1.827046e-03 < Atom momenta: 7 H 2.237639e-04 -2.108896e-04 8.606623e-07 1.864483e-02 -1.757210e-02 7.171356e-05 > Atom momenta: 0 C -3.084000e-04 8.947051e-04 -3.385537e-05 -2.569702e-02 7.455013e-02 -2.820954e-03 > Atom momenta: 1 C 6.414934e-03 -3.550089e-04 -5.994579e-06 5.345159e-01 -2.958065e-02 -4.994904e-04 > Atom momenta: 2 H -7.435224e-03 9.090419e-03 -3.957883e-05 -6.195303e-01 7.574472e-01 -3.297854e-03 > Atom momenta: 3 H -7.643111e-03 -4.810022e-03 -7.095353e-03 -6.368522e-01 -4.007888e-01 -5.912110e-01 > Atom momenta: 4 H -7.774049e-03 -4.971475e-03 7.097413e-03 -6.477624e-01 -4.142417e-01 5.913826e-01 > Atom momenta: 5 H 5.620557e-03 7.209500e-03 -1.205011e-02 4.683255e-01 6.007221e-01 -1.004060e+00 > Atom momenta: 6 H 5.373330e-03 7.257829e-03 1.214008e-02 4.477256e-01 6.047491e-01 1.011556e+00 > Atom momenta: 7 H 5.751963e-03 -1.431595e-02 -1.260342e-05 4.792748e-01 -1.192857e+00 -1.050163e-03 < Energy of MO: 0 occ -1.296593e+00 -3.528237e+01 < Energy of MO: 1 occ -8.489827e-01 -2.310218e+01 < Energy of MO: 2 occ -5.677470e-01 -1.544931e+01 < Energy of MO: 3 occ -5.624188e-01 -1.530432e+01 < Energy of MO: 4 occ -4.997285e-01 -1.359841e+01 < Energy of MO: 5 occ -4.380984e-01 -1.192136e+01 < Energy of MO: 6 occ -4.317480e-01 -1.174856e+01 < Energy of MO: 7 unocc 1.407276e-01 3.829422e+00 < Energy of MO: 8 unocc 1.509291e-01 4.107022e+00 < Energy of MO: 9 unocc 1.615447e-01 4.395891e+00 < Energy of MO: 10 unocc 1.659129e-01 4.514756e+00 < Energy of MO: 11 unocc 1.793012e-01 4.879073e+00 < Energy of MO: 12 unocc 1.903699e-01 5.180269e+00 < Energy of MO: 13 unocc 1.963564e-01 5.343173e+00 > Energy of MO: 0 occ -3.524628e+00 -9.591077e+01 > Energy of MO: 1 occ -3.074288e+00 -8.365630e+01 > Energy of MO: 2 occ -2.774713e+00 -7.550438e+01 > Energy of MO: 3 occ -2.772853e+00 -7.545378e+01 > Energy of MO: 4 occ -2.678578e+00 -7.288841e+01 > Energy of MO: 5 occ -2.613329e+00 -7.111287e+01 > Energy of MO: 6 occ -2.552785e+00 -6.946537e+01 > Energy of MO: 7 unocc -2.489543e+00 -6.774444e+01 > Energy of MO: 8 unocc -2.455571e+00 -6.682001e+01 > Energy of MO: 9 unocc -2.453642e+00 -6.676753e+01 > Energy of MO: 10 unocc -2.402151e+00 -6.536639e+01 > Energy of MO: 11 unocc -2.052532e+00 -5.585269e+01 > Energy of MO: 12 unocc -1.983975e+00 -5.398713e+01 > Energy of MO: 13 unocc -1.964941e+00 -5.346920e+01 < Electronic energy(SCF): -1.229907e+01 -3.346774e+02 > Electronic energy(SCF): 3.853393e+00 1.048570e+02 < Core repulsion energy: 2.185245e+01 5.946402e+02 > Core repulsion energy: 2.184046e+01 5.943140e+02 < Total Dipole moment(SCF): -1.962932e-02 -3.371912e-02 -1.469213e-02 4.169110e-02 -4.989277e-02 -8.570546e-02 -3.734369e-02 1.059682e-01 > Total Dipole moment(SCF): 6.750989e+00 -1.680666e-01 -1.799740e-02 6.753104e+00 1.715931e+01 -4.271829e-01 -4.574484e-02 1.716468e+01 < Electronic Dipole moment(SCF): 8.046606e-03 -2.241064e-02 -5.543179e-04 2.381789e-02 2.045244e-02 -5.696219e-02 -1.408936e-03 6.053906e-02 > Electronic Dipole moment(SCF): 6.779437e+00 -1.566638e-01 -3.857966e-03 6.781248e+00 1.723161e+01 -3.981997e-01 -9.805973e-03 1.723622e+01 < Core Dipole moment: -2.767593e-02 -1.130847e-02 -1.413782e-02 3.307138e-02 -7.034521e-02 -2.874327e-02 -3.593475e-02 8.405909e-02 > Core Dipole moment: -2.844803e-02 -1.140285e-02 -1.413943e-02 3.375262e-02 -7.230769e-02 -2.898316e-02 -3.593886e-02 8.579061e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.698904e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.685629e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.258056e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.741111e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.820119e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.838201e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.849340e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.338510e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -7.630715e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.547220e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 > > Davidson iter=11 > Dimension of the expansion vectors reaches to the dimension of the CIS-matrix. > Hence, we go to the Direct-CIS. > ====== DONE: Davidson-CIS ===== < Davidson for PM3/PDDG-CIS met convergence criterion(^^b > ====== START: Direct-CIS ===== < ====== DONE: Davidson-CIS ===== > ====== DONE: Direct-CIS ===== < Excitation energies: 1 2.785955e-01 7.581029e+00 -6.391876e-01 (6 -> 9) < Excitation energies: 2 2.791892e-01 7.597184e+00 9.099833e-01 (6 -> 7) < Excitation energies: 3 2.837478e-01 7.721232e+00 9.016581e-01 (5 -> 7) < Excitation energies: 4 2.901079e-01 7.894302e+00 8.681947e-01 (6 -> 8) > Excitation energies: 1 -5.241510e-02 -1.426299e+00 1.333425e-03 (6 -> 7) > Excitation energies: 2 -3.445763e-02 -9.376474e-01 2.916108e-02 (6 -> 7) > Excitation energies: 3 -1.911223e-02 -5.200745e-01 2.835788e-02 (6 -> 8) > Excitation energies: 4 2.713726e-02 7.384484e-01 9.775259e-01 (6 -> 7) < Total dipole moment: 0 -1.962932e-02 -3.371912e-02 -1.469213e-02 4.169110e-02 -4.989277e-02 -8.570546e-02 -3.734369e-02 1.059682e-01 < Total dipole moment: 1 -1.962136e-02 -2.160715e-02 3.903366e-03 2.944661e-02 -4.987254e-02 -5.491990e-02 9.921368e-03 7.484583e-02 < Total dipole moment: 2 -7.416204e-03 -3.603967e-02 -1.060212e-02 3.829181e-02 -1.885012e-02 -9.160371e-02 -2.694792e-02 9.732809e-02 < Total dipole moment: 3 -6.832809e-02 -3.945632e-02 -2.064738e-02 8.155883e-02 -1.736727e-01 -1.002880e-01 -5.248042e-02 2.073019e-01 < Total dipole moment: 4 4.241697e-02 -6.018395e-02 -3.955009e-02 8.357941e-02 1.078132e-01 -1.529724e-01 -1.005263e-01 2.124377e-01 > Total dipole moment: 0 6.750989e+00 -1.680666e-01 -1.799740e-02 6.753104e+00 1.715931e+01 -4.271829e-01 -4.574484e-02 1.716468e+01 > Total dipole moment: 1 6.750991e+00 -1.680667e-01 -1.799739e-02 6.753106e+00 1.715931e+01 -4.271829e-01 -4.574482e-02 1.716469e+01 > Total dipole moment: 2 6.751949e+00 -1.680784e-01 -1.799360e-02 6.754065e+00 1.716175e+01 -4.272127e-01 -4.573519e-02 1.716712e+01 > Total dipole moment: 3 6.752019e+00 -1.680938e-01 -1.800299e-02 6.754135e+00 1.716192e+01 -4.272520e-01 -4.575904e-02 1.716730e+01 > Total dipole moment: 4 7.826852e+00 -1.811641e-01 -1.371590e-02 7.828960e+00 1.989388e+01 -4.604733e-01 -3.486234e-02 1.989924e+01 < Electronic dipole moment: 0 8.046606e-03 -2.241064e-02 -5.543179e-04 2.381789e-02 2.045244e-02 -5.696219e-02 -1.408936e-03 6.053906e-02 < Electronic dipole moment: 1 8.054566e-03 -1.029867e-02 1.804118e-02 2.228055e-02 2.047267e-02 -2.617662e-02 4.585612e-02 5.663152e-02 < Electronic dipole moment: 2 2.025972e-02 -2.473119e-02 3.535692e-03 3.216504e-02 5.149509e-02 -6.286044e-02 8.986836e-03 8.175538e-02 < Electronic dipole moment: 3 -4.065216e-02 -2.814785e-02 -6.509564e-03 4.987258e-02 -1.033275e-01 -7.154471e-02 -1.654566e-02 1.267635e-01 < Electronic dipole moment: 4 7.009290e-02 -4.887548e-02 -2.541228e-02 8.914937e-02 1.781584e-01 -1.242291e-01 -6.459158e-02 2.265952e-01 > Electronic dipole moment: 0 6.779437e+00 -1.566638e-01 -3.857966e-03 6.781248e+00 1.723161e+01 -3.981997e-01 -9.805973e-03 1.723622e+01 > Electronic dipole moment: 1 6.779439e+00 -1.566638e-01 -3.857958e-03 6.781250e+00 1.723162e+01 -3.981998e-01 -9.805953e-03 1.723622e+01 > Electronic dipole moment: 2 6.780397e+00 -1.566755e-01 -3.854171e-03 6.782208e+00 1.723405e+01 -3.982295e-01 -9.796327e-03 1.723866e+01 > Electronic dipole moment: 3 6.780467e+00 -1.566910e-01 -3.863555e-03 6.782278e+00 1.723423e+01 -3.982689e-01 -9.820180e-03 1.723884e+01 > Electronic dipole moment: 4 7.855300e+00 -1.697613e-01 4.235382e-04 7.857134e+00 1.996618e+01 -4.314902e-01 1.076527e-03 1.997085e+01 < Transition dipole moment: 0 -> 1 -1.338347e-01 -2.098789e-01 -7.220112e-02 2.591792e-01 -3.401740e-01 -5.334590e-01 -1.835170e-01 6.587680e-01 < Transition dipole moment: 0 -> 2 -3.073315e-02 -4.931483e-02 -1.306584e+00 1.307875e+00 -7.811589e-02 -1.253458e-01 -3.321006e+00 3.324288e+00 < Transition dipole moment: 0 -> 3 1.623619e-01 1.296230e+00 -6.159593e-02 1.307810e+00 4.126827e-01 3.294688e+00 -1.565613e-01 3.324122e+00 < Transition dipole moment: 0 -> 4 -4.553352e-03 -4.976708e-02 -8.569588e-02 9.920323e-02 -1.157347e-02 -1.264953e-01 -2.178173e-01 2.521495e-01 > Transition dipole moment: 0 -> 1 -1.510411e-03 2.557818e-05 -1.522489e-06 1.510628e-03 -3.839082e-03 6.501327e-05 -3.869782e-06 3.839635e-03 > Transition dipole moment: 0 -> 2 -3.299078e-02 5.136419e-04 -2.594205e-04 3.299579e-02 -8.385420e-02 1.305548e-03 -6.593813e-04 8.386696e-02 > Transition dipole moment: 0 -> 3 -1.003596e-02 -9.066497e-05 -4.081428e-03 1.083452e-02 -2.550887e-02 -2.304474e-04 -1.037396e-02 2.753860e-02 > Transition dipole moment: 0 -> 4 -1.107620e+00 1.935274e-02 -4.623576e-03 1.107798e+00 -2.815289e+00 4.918978e-02 -1.175196e-02 2.815743e+00 < Core kinetic: 5.423037e-06 1.475695e-04 < Core repulsion: 2.185245e+01 5.946402e+02 > Core kinetic: 8.344038e-03 2.270546e-01 > Core repulsion: 2.184046e+01 5.943140e+02 < (inc. core rep.): -1.202048e+01 -3.270964e+02 < Total: -1.202047e+01 -3.270963e+02 < Error: -1.536696e-07 -4.181595e-06 > (inc. core rep.): 3.800978e+00 1.034307e+02 > Total: 3.809322e+00 1.036577e+02 > Error: 6.604138e-03 1.797092e-01 < Atom coordinates: 0 C 1.676242e-05 3.778557e-02 -1.088043e-06 8.870290e-06 1.999526e-02 -5.757677e-07 < Atom coordinates: 1 C 2.822855e+00 -2.834036e-02 3.779709e-03 1.493790e+00 -1.499707e-02 2.000136e-03 < Atom coordinates: 2 H -6.614569e-01 1.967454e+00 1.886872e-03 -3.500279e-01 1.041132e+00 9.984898e-04 < Atom coordinates: 3 H -6.956358e-01 -9.835848e-01 -1.738524e+00 -3.681146e-01 -5.204907e-01 -9.199870e-01 < Atom coordinates: 4 H -6.992315e-01 -9.841622e-01 1.703764e+00 -3.700173e-01 -5.207962e-01 9.015933e-01 < Atom coordinates: 5 H 3.499624e+00 9.826550e-01 -1.702080e+00 1.851921e+00 5.199986e-01 -9.007017e-01 < Atom coordinates: 6 H 3.458247e+00 9.902144e-01 1.719655e+00 1.830025e+00 5.239989e-01 9.100022e-01 < Atom coordinates: 7 H 3.514933e+00 -1.965544e+00 1.614483e-07 1.860022e+00 -1.040121e+00 8.543475e-08 > Atom coordinates: 0 C -4.853156e-06 3.780860e-02 -5.327672e-07 -2.568180e-06 2.000745e-02 -2.819283e-07 > Atom coordinates: 1 C 2.822974e+00 -2.835148e-02 3.779358e-03 1.493853e+00 -1.500296e-02 1.999950e-03 > Atom coordinates: 2 H -6.627989e-01 1.969099e+00 1.882302e-03 -3.507381e-01 1.042002e+00 9.960712e-04 > Atom coordinates: 3 H -6.970419e-01 -9.845048e-01 -1.739879e+00 -3.688587e-01 -5.209775e-01 -9.207043e-01 > Atom coordinates: 4 H -7.006570e-01 -9.851020e-01 1.705108e+00 -3.707717e-01 -5.212935e-01 9.023045e-01 > Atom coordinates: 5 H 3.500638e+00 9.840100e-01 -1.704337e+00 1.852458e+00 5.207157e-01 -9.018962e-01 > Atom coordinates: 6 H 3.459207e+00 9.915780e-01 1.721928e+00 1.830533e+00 5.247205e-01 9.112051e-01 > Atom coordinates: 7 H 3.515970e+00 -1.968190e+00 -2.364226e-06 1.860571e+00 -1.041521e+00 -1.251095e-06 < Center of Mass: 1.409688e+00 4.008515e-03 9.965584e-04 7.459748e-01 2.121215e-03 5.273560e-04 > Center of Mass: 1.409688e+00 4.008513e-03 9.965584e-04 7.459748e-01 2.121214e-03 5.273560e-04 < Atom momenta: 0 C 2.130140e-03 -1.137910e-03 -1.383296e-04 1.774911e-01 -9.481486e-02 -1.152614e-02 < Atom momenta: 1 C -2.306380e-03 7.030028e-04 3.263848e-05 -1.921761e-01 5.857679e-02 2.719558e-03 < Atom momenta: 2 H -5.627277e-04 6.426548e-04 -3.039345e-05 -4.688855e-02 5.354837e-02 -2.532495e-03 < Atom momenta: 3 H -2.939305e-04 1.879861e-04 2.612114e-04 -2.449138e-02 1.566369e-02 2.176510e-02 < Atom momenta: 4 H -3.493806e-04 7.705512e-05 -1.358240e-04 -2.911168e-02 6.420516e-03 -1.131735e-02 < Atom momenta: 5 H 4.244584e-04 -2.815192e-05 -3.479471e-05 3.536744e-02 -2.345722e-03 -2.899223e-03 < Atom momenta: 6 H 5.103640e-04 -2.305295e-05 4.378517e-05 4.252541e-02 -1.920857e-03 3.648342e-03 < Atom momenta: 7 H 4.474566e-04 -4.215839e-04 1.706703e-06 3.728373e-02 -3.512793e-02 1.422088e-04 > Atom momenta: 0 C -6.079195e-04 1.790584e-03 -6.725525e-05 -5.065409e-02 1.491981e-01 -5.603956e-03 > Atom momenta: 1 C 1.282588e-02 -7.104528e-04 -1.200790e-05 1.068700e+00 -5.919755e-02 -1.000542e-03 > Atom momenta: 2 H -1.486512e-02 1.816571e-02 -7.903285e-05 -1.238617e+00 1.513634e+00 -6.585308e-03 > Atom momenta: 3 H -1.528160e-02 -9.613508e-03 -1.418011e-02 -1.273319e+00 -8.010329e-01 -1.181539e+00 > Atom momenta: 4 H -1.554326e-02 -9.935848e-03 1.418377e-02 -1.295122e+00 -8.278915e-01 1.181844e+00 > Atom momenta: 5 H 1.123462e-02 1.441246e-02 -2.408922e-02 9.361101e-01 1.200899e+00 -2.007203e+00 > Atom momenta: 6 H 1.074040e-02 1.450917e-02 2.426912e-02 8.949299e-01 1.208957e+00 2.022192e+00 > Atom momenta: 7 H 1.149699e-02 -2.861811e-02 -2.525604e-05 9.579717e-01 -2.384566e+00 -2.104426e-03 < Energy of MO: 0 occ -1.296584e+00 -3.528214e+01 < Energy of MO: 1 occ -8.489785e-01 -2.310207e+01 < Energy of MO: 2 occ -5.677395e-01 -1.544910e+01 < Energy of MO: 3 occ -5.624167e-01 -1.530426e+01 < Energy of MO: 4 occ -4.997374e-01 -1.359866e+01 < Energy of MO: 5 occ -4.380896e-01 -1.192112e+01 < Energy of MO: 6 occ -4.317444e-01 -1.174846e+01 < Energy of MO: 7 unocc 1.407259e-01 3.829378e+00 < Energy of MO: 8 unocc 1.509294e-01 4.107032e+00 < Energy of MO: 9 unocc 1.615426e-01 4.395833e+00 < Energy of MO: 10 unocc 1.659065e-01 4.514583e+00 < Energy of MO: 11 unocc 1.793037e-01 4.879142e+00 < Energy of MO: 12 unocc 1.903706e-01 5.180290e+00 < Energy of MO: 13 unocc 1.963503e-01 5.343007e+00 > Energy of MO: 0 occ -3.521535e+00 -9.582660e+01 > Energy of MO: 1 occ -3.071955e+00 -8.359281e+01 > Energy of MO: 2 occ -2.772591e+00 -7.544664e+01 > Energy of MO: 3 occ -2.770736e+00 -7.539616e+01 > Energy of MO: 4 occ -2.676409e+00 -7.282937e+01 > Energy of MO: 5 occ -2.611119e+00 -7.105272e+01 > Energy of MO: 6 occ -2.550735e+00 -6.940958e+01 > Energy of MO: 7 unocc -2.487628e+00 -6.769236e+01 > Energy of MO: 8 unocc -2.453451e+00 -6.676234e+01 > Energy of MO: 9 unocc -2.451525e+00 -6.670992e+01 > Energy of MO: 10 unocc -2.399856e+00 -6.530393e+01 > Energy of MO: 11 unocc -2.050079e+00 -5.578595e+01 > Energy of MO: 12 unocc -1.981554e+00 -5.392127e+01 > Energy of MO: 13 unocc -1.962461e+00 -5.340172e+01 < Electronic energy(SCF): -1.229907e+01 -3.346775e+02 > Electronic energy(SCF): 3.834610e+00 1.043459e+02 < Core repulsion energy: 2.185232e+01 5.946368e+02 > Core repulsion energy: 2.182539e+01 5.939037e+02 < Total Dipole moment(SCF): -1.959213e-02 -3.367418e-02 -1.467523e-02 4.163129e-02 -4.979823e-02 -8.559124e-02 -3.730072e-02 1.058162e-01 > Total Dipole moment(SCF): 6.762035e+00 -1.684918e-01 -1.803368e-02 6.764158e+00 1.718738e+01 -4.282635e-01 -4.583705e-02 1.719278e+01 < Electronic Dipole moment(SCF): 8.070074e-03 -2.239958e-02 -5.456485e-04 2.381523e-02 2.051209e-02 -5.693406e-02 -1.386900e-03 6.053228e-02 > Electronic Dipole moment(SCF): 6.791435e+00 -1.570048e-01 -3.900402e-03 6.793251e+00 1.726211e+01 -3.990664e-01 -9.913835e-03 1.726672e+01 < Core Dipole moment: -2.766220e-02 -1.127460e-02 -1.412958e-02 3.304480e-02 -7.031031e-02 -2.865718e-02 -3.591382e-02 8.399153e-02 > Core Dipole moment: -2.940000e-02 -1.148702e-02 -1.413328e-02 3.458412e-02 -7.472736e-02 -2.919710e-02 -3.592321e-02 8.790407e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.698846e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.685555e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.257870e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.740912e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.819945e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.837970e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.849120e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.338194e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -7.686966e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.549068e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 > > Davidson iter=11 > Dimension of the expansion vectors reaches to the dimension of the CIS-matrix. > Hence, we go to the Direct-CIS. > ====== DONE: Davidson-CIS ===== < Davidson for PM3/PDDG-CIS met convergence criterion(^^b > ====== START: Direct-CIS ===== < ====== DONE: Davidson-CIS ===== > ====== DONE: Direct-CIS ===== < Excitation energies: 1 2.785916e-01 7.580925e+00 -6.391677e-01 (6 -> 9) < Excitation energies: 2 2.791859e-01 7.597095e+00 9.099807e-01 (6 -> 7) < Excitation energies: 3 2.837410e-01 7.721046e+00 9.016895e-01 (5 -> 7) < Excitation energies: 4 2.901064e-01 7.894259e+00 8.681946e-01 (6 -> 8) > Excitation energies: 1 -5.232211e-02 -1.423768e+00 1.328888e-03 (6 -> 7) > Excitation energies: 2 -3.410532e-02 -9.280605e-01 2.954476e-02 (6 -> 7) > Excitation energies: 3 -1.934667e-02 -5.264539e-01 2.952319e-02 (6 -> 8) > Excitation energies: 4 2.695223e-02 7.334134e-01 9.776368e-01 (6 -> 7) < Total dipole moment: 0 -1.959213e-02 -3.367418e-02 -1.467523e-02 4.163129e-02 -4.979823e-02 -8.559124e-02 -3.730072e-02 1.058162e-01 < Total dipole moment: 1 -1.958815e-02 -2.156835e-02 3.898639e-03 2.939539e-02 -4.978813e-02 -5.482129e-02 9.909353e-03 7.471564e-02 < Total dipole moment: 2 -7.365218e-03 -3.598727e-02 -1.058441e-02 3.822774e-02 -1.872052e-02 -9.147053e-02 -2.690290e-02 9.716523e-02 < Total dipole moment: 3 -6.823244e-02 -3.940785e-02 -2.061959e-02 8.144821e-02 -1.734296e-01 -1.001648e-01 -5.240978e-02 2.070207e-01 < Total dipole moment: 4 4.241742e-02 -6.011104e-02 -3.950477e-02 8.350570e-02 1.078144e-01 -1.527870e-01 -1.004111e-01 2.122504e-01 > Total dipole moment: 0 6.762035e+00 -1.684918e-01 -1.803368e-02 6.764158e+00 1.718738e+01 -4.282635e-01 -4.583705e-02 1.719278e+01 > Total dipole moment: 1 6.762037e+00 -1.684918e-01 -1.803367e-02 6.764160e+00 1.718739e+01 -4.282636e-01 -4.583703e-02 1.719278e+01 > Total dipole moment: 2 6.763026e+00 -1.685040e-01 -1.802979e-02 6.765149e+00 1.718990e+01 -4.282946e-01 -4.582717e-02 1.719530e+01 > Total dipole moment: 3 6.763145e+00 -1.685213e-01 -1.803979e-02 6.765269e+00 1.719020e+01 -4.283384e-01 -4.585258e-02 1.719560e+01 > Total dipole moment: 4 7.843588e+00 -1.818184e-01 -1.376082e-02 7.845707e+00 1.993642e+01 -4.621363e-01 -3.497651e-02 1.994180e+01 < Electronic dipole moment: 0 8.070074e-03 -2.239958e-02 -5.456485e-04 2.381523e-02 2.051209e-02 -5.693406e-02 -1.386900e-03 6.053228e-02 < Electronic dipole moment: 1 8.074046e-03 -1.029375e-02 1.802822e-02 2.227484e-02 2.052218e-02 -2.616411e-02 4.582317e-02 5.661699e-02 < Electronic dipole moment: 2 2.029698e-02 -2.471267e-02 3.545170e-03 3.217533e-02 5.158979e-02 -6.281336e-02 9.010924e-03 8.178155e-02 < Electronic dipole moment: 3 -4.057024e-02 -2.813325e-02 -6.490009e-03 4.979502e-02 -1.031193e-01 -7.150760e-02 -1.649596e-02 1.265663e-01 < Electronic dipole moment: 4 7.007962e-02 -4.883644e-02 -2.537519e-02 8.910697e-02 1.781247e-01 -1.241299e-01 -6.449731e-02 2.264874e-01 > Electronic dipole moment: 0 6.791435e+00 -1.570048e-01 -3.900402e-03 6.793251e+00 1.726211e+01 -3.990664e-01 -9.913835e-03 1.726672e+01 > Electronic dipole moment: 1 6.791437e+00 -1.570048e-01 -3.900394e-03 6.793253e+00 1.726212e+01 -3.990665e-01 -9.913814e-03 1.726673e+01 > Electronic dipole moment: 2 6.792426e+00 -1.570170e-01 -3.896515e-03 6.794242e+00 1.726463e+01 -3.990975e-01 -9.903955e-03 1.726924e+01 > Electronic dipole moment: 3 6.792545e+00 -1.570342e-01 -3.906514e-03 6.794361e+00 1.726493e+01 -3.991413e-01 -9.929371e-03 1.726955e+01 > Electronic dipole moment: 4 7.872988e+00 -1.703313e-01 3.724618e-04 7.874830e+00 2.001114e+01 -4.329392e-01 9.467036e-04 2.001583e+01 < Transition dipole moment: 0 -> 1 -1.340353e-01 -2.095581e-01 -7.183812e-02 2.589223e-01 -3.406837e-01 -5.326436e-01 -1.825943e-01 6.581150e-01 < Transition dipole moment: 0 -> 2 -3.072466e-02 -4.936006e-02 -1.306616e+00 1.307909e+00 -7.809430e-02 -1.254608e-01 -3.321088e+00 3.324374e+00 < Transition dipole moment: 0 -> 3 1.621862e-01 1.296341e+00 -6.155721e-02 1.307896e+00 4.122363e-01 3.294970e+00 -1.564629e-01 3.324342e+00 < Transition dipole moment: 0 -> 4 -4.549619e-03 -4.972462e-02 -8.562463e-02 9.912020e-02 -1.156398e-02 -1.263874e-01 -2.176361e-01 2.519385e-01 > Transition dipole moment: 0 -> 1 -1.501553e-03 2.550140e-05 -1.467463e-06 1.501770e-03 -3.816568e-03 6.481811e-05 -3.729920e-06 3.817120e-03 > Transition dipole moment: 0 -> 2 -3.334207e-02 5.207392e-04 -2.593133e-04 3.334714e-02 -8.474710e-02 1.323587e-03 -6.591087e-04 8.476000e-02 > Transition dipole moment: 0 -> 3 -9.937350e-03 -9.367936e-05 -4.215981e-03 1.079510e-02 -2.525823e-02 -2.381092e-04 -1.071596e-02 2.743841e-02 > Transition dipole moment: 0 -> 4 -1.105008e+00 1.935695e-02 -4.559669e-03 1.105187e+00 -2.808650e+00 4.920046e-02 -1.158953e-02 2.809105e+00 < Core kinetic: 1.219377e-05 3.318121e-04 < Core repulsion: 2.185232e+01 5.946368e+02 > Core kinetic: 1.874187e-02 5.099963e-01 > Core repulsion: 2.182539e+01 5.939037e+02 < (inc. core rep.): -1.202048e+01 -3.270966e+02 < Total: -1.202047e+01 -3.270963e+02 < Error: -1.159960e-07 -3.156437e-06 > (inc. core rep.): 3.782288e+00 1.029221e+02 > Total: 3.801030e+00 1.034321e+02 > Error: 1.489568e-02 4.053354e-01 < Atom coordinates: 0 C 3.771196e-05 3.777438e-02 -2.448795e-06 1.995631e-05 1.998934e-02 -1.295847e-06 < Atom coordinates: 1 C 2.822832e+00 -2.833345e-02 3.780030e-03 1.493778e+00 -1.499341e-02 2.000306e-03 < Atom coordinates: 2 H -6.615229e-01 1.967530e+00 1.883311e-03 -3.500628e-01 1.041172e+00 9.966052e-04 < Atom coordinates: 3 H -6.956702e-01 -9.835628e-01 -1.738493e+00 -3.681328e-01 -5.204790e-01 -9.199708e-01 < Atom coordinates: 4 H -6.992724e-01 -9.841531e-01 1.703748e+00 -3.700390e-01 -5.207914e-01 9.015848e-01 < Atom coordinates: 5 H 3.499673e+00 9.826517e-01 -1.702084e+00 1.851947e+00 5.199969e-01 -9.007039e-01 < Atom coordinates: 6 H 3.458307e+00 9.902116e-01 1.719660e+00 1.830057e+00 5.239974e-01 9.100049e-01 < Atom coordinates: 7 H 3.514985e+00 -1.965593e+00 3.606960e-07 1.860050e+00 -1.040147e+00 1.908721e-07 > Atom coordinates: 0 C -1.078857e-05 3.782622e-02 -1.191972e-06 -5.709068e-06 2.001677e-02 -6.307646e-07 > Atom coordinates: 1 C 2.823100e+00 -2.835847e-02 3.779240e-03 1.493920e+00 -1.500666e-02 1.999888e-03 > Atom coordinates: 2 H -6.645414e-01 1.971228e+00 1.873043e-03 -3.516602e-01 1.043129e+00 9.911715e-04 > Atom coordinates: 3 H -6.988333e-01 -9.856315e-01 -1.741541e+00 -3.698067e-01 -5.215737e-01 -9.215838e-01 > Atom coordinates: 4 H -7.024790e-01 -9.862664e-01 1.706771e+00 -3.717359e-01 -5.219097e-01 9.031842e-01 > Atom coordinates: 5 H 3.501955e+00 9.856994e-01 -1.707160e+00 1.853155e+00 5.216096e-01 -9.033904e-01 > Atom coordinates: 6 H 3.460466e+00 9.932787e-01 1.724773e+00 1.831200e+00 5.256204e-01 9.127104e-01 > Atom coordinates: 7 H 3.517317e+00 -1.971544e+00 -5.328067e-06 1.861284e+00 -1.043296e+00 -2.819491e-06 < Center of Mass: 1.409688e+00 4.008515e-03 9.965585e-04 7.459748e-01 2.121215e-03 5.273561e-04 > Center of Mass: 1.409688e+00 4.008511e-03 9.965585e-04 7.459748e-01 2.121213e-03 5.273560e-04 < Atom momenta: 0 C 3.194645e-03 -1.706087e-03 -2.076106e-04 2.661896e-01 -1.421574e-01 -1.729888e-02 < Atom momenta: 1 C -3.458994e-03 1.054061e-03 4.899030e-05 -2.882162e-01 8.782827e-02 4.082053e-03 < Atom momenta: 2 H -8.438008e-04 9.632759e-04 -4.550889e-05 -7.030859e-02 8.026370e-02 -3.791969e-03 < Atom momenta: 3 H -4.407284e-04 2.819904e-04 3.918512e-04 -3.672311e-02 2.349648e-02 3.265048e-02 < Atom momenta: 4 H -5.240715e-04 1.155952e-04 -2.036044e-04 -4.366757e-02 9.631814e-03 -1.696507e-02 < Atom momenta: 5 H 6.366433e-04 -4.227927e-05 -5.214901e-05 5.304746e-02 -3.522865e-03 -4.345248e-03 < Atom momenta: 6 H 7.652963e-04 -3.466719e-05 6.550717e-05 6.376731e-02 -2.888598e-03 5.458299e-03 < Atom momenta: 7 H 6.710104e-04 -6.318894e-04 2.524251e-06 5.591106e-02 -5.265136e-02 2.103299e-04 > Atom momenta: 0 C -8.896188e-04 2.688802e-03 -9.979654e-05 -7.412632e-02 2.240409e-01 -8.315416e-03 > Atom momenta: 1 C 1.922872e-02 -1.066767e-03 -1.806169e-05 1.602208e+00 -8.888694e-02 -1.504967e-03 > Atom momenta: 2 H -2.228439e-02 2.721084e-02 -1.182069e-04 -1.856817e+00 2.267308e+00 -9.849432e-03 > Atom momenta: 3 H -2.291082e-02 -1.440397e-02 -2.124372e-02 -1.909014e+00 -1.200192e+00 -1.770105e+00 > Atom momenta: 4 H -2.330281e-02 -1.488605e-02 2.124809e-02 -1.941676e+00 -1.240360e+00 1.770469e+00 > Atom momenta: 5 H 1.683574e-02 2.160241e-02 -3.610647e-02 1.402816e+00 1.799992e+00 -3.008524e+00 > Atom momenta: 6 H 1.609499e-02 2.174759e-02 3.637618e-02 1.341094e+00 1.812090e+00 3.030998e+00 > Atom momenta: 7 H 1.722819e-02 -4.289286e-02 -3.800950e-05 1.435516e+00 -3.573991e+00 -3.167092e-03 < Energy of MO: 0 occ -1.296572e+00 -3.528180e+01 < Energy of MO: 1 occ -8.489727e-01 -2.310191e+01 < Energy of MO: 2 occ -5.677289e-01 -1.544881e+01 < Energy of MO: 3 occ -5.624137e-01 -1.530418e+01 < Energy of MO: 4 occ -4.997497e-01 -1.359899e+01 < Energy of MO: 5 occ -4.380773e-01 -1.192079e+01 < Energy of MO: 6 occ -4.317393e-01 -1.174832e+01 < Energy of MO: 7 unocc 1.407236e-01 3.829314e+00 < Energy of MO: 8 unocc 1.509300e-01 4.107047e+00 < Energy of MO: 9 unocc 1.615397e-01 4.395755e+00 < Energy of MO: 10 unocc 1.658977e-01 4.514342e+00 < Energy of MO: 11 unocc 1.793072e-01 4.879236e+00 < Energy of MO: 12 unocc 1.903717e-01 5.180319e+00 < Energy of MO: 13 unocc 1.963417e-01 5.342773e+00 > Energy of MO: 0 occ -3.517206e+00 -9.570881e+01 > Energy of MO: 1 occ -3.068685e+00 -8.350383e+01 > Energy of MO: 2 occ -2.769616e+00 -7.536570e+01 > Energy of MO: 3 occ -2.767767e+00 -7.531538e+01 > Energy of MO: 4 occ -2.673369e+00 -7.274665e+01 > Energy of MO: 5 occ -2.608018e+00 -7.096834e+01 > Energy of MO: 6 occ -2.547862e+00 -6.933141e+01 > Energy of MO: 7 unocc -2.484944e+00 -6.761931e+01 > Energy of MO: 8 unocc -2.450481e+00 -6.668153e+01 > Energy of MO: 9 unocc -2.448559e+00 -6.662921e+01 > Energy of MO: 10 unocc -2.396637e+00 -6.521633e+01 > Energy of MO: 11 unocc -2.046644e+00 -5.569245e+01 > Energy of MO: 12 unocc -1.978164e+00 -5.382902e+01 > Energy of MO: 13 unocc -1.958989e+00 -5.330724e+01 < Electronic energy(SCF): -1.229908e+01 -3.346776e+02 > Electronic energy(SCF): 3.808315e+00 1.036304e+02 < Core repulsion energy: 2.185214e+01 5.946319e+02 > Core repulsion energy: 2.180434e+01 5.933311e+02 < Total Dipole moment(SCF): -1.954015e-02 -3.361142e-02 -1.465172e-02 4.154778e-02 -4.966612e-02 -8.543172e-02 -3.724097e-02 1.056039e-01 > Total Dipole moment(SCF): 6.777502e+00 -1.690878e-01 -1.807737e-02 6.779635e+00 1.722669e+01 -4.297785e-01 -4.594811e-02 1.723212e+01 < Electronic Dipole moment(SCF): 8.102831e-03 -2.238421e-02 -5.336746e-04 2.381163e-02 2.059535e-02 -5.689500e-02 -1.356466e-03 6.052313e-02 > Electronic Dipole moment(SCF): 6.808235e+00 -1.574828e-01 -3.952630e-03 6.810058e+00 1.730481e+01 -4.002814e-01 -1.004659e-02 1.730944e+01 < Core Dipole moment: -2.764298e-02 -1.122720e-02 -1.411805e-02 3.300763e-02 -7.026146e-02 -2.853671e-02 -3.588450e-02 8.389705e-02 > Core Dipole moment: -3.073381e-02 -1.160502e-02 -1.412474e-02 3.575964e-02 -7.811757e-02 -2.949703e-02 -3.590153e-02 9.089197e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.698763e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.685468e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.257620e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.740639e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.819700e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.837691e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.848852e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.337816e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -7.765887e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.551649e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 > > Davidson iter=11 > Dimension of the expansion vectors reaches to the dimension of the CIS-matrix. > Hence, we go to the Direct-CIS. > ====== DONE: Davidson-CIS ===== < Davidson for PM3/PDDG-CIS met convergence criterion(^^b > ====== START: Direct-CIS ===== < ====== DONE: Davidson-CIS ===== > ====== DONE: Direct-CIS ===== < Excitation energies: 1 2.785864e-01 7.580782e+00 -6.391395e-01 (6 -> 9) < Excitation energies: 2 2.791813e-01 7.596971e+00 9.099770e-01 (6 -> 7) < Excitation energies: 3 2.837315e-01 7.720788e+00 9.017335e-01 (5 -> 7) < Excitation energies: 4 2.901042e-01 7.894201e+00 8.681945e-01 (6 -> 8) > Excitation energies: 1 -5.219240e-02 -1.420239e+00 1.322736e-03 (6 -> 7) > Excitation energies: 2 -3.360618e-02 -9.144780e-01 3.009666e-02 (6 -> 7) > Excitation energies: 3 -1.967418e-02 -5.353660e-01 3.112874e-02 (6 -> 8) > Excitation energies: 4 2.669214e-02 7.263360e-01 9.777908e-01 (6 -> 7) < Total dipole moment: 0 -1.954015e-02 -3.361142e-02 -1.465172e-02 4.154778e-02 -4.966612e-02 -8.543172e-02 -3.724097e-02 1.056039e-01 < Total dipole moment: 1 -1.954157e-02 -2.151432e-02 3.891713e-03 2.932379e-02 -4.966973e-02 -5.468397e-02 9.891750e-03 7.453365e-02 < Total dipole moment: 2 -7.293269e-03 -3.591358e-02 -1.055962e-02 3.813768e-02 -1.853764e-02 -9.128324e-02 -2.683989e-02 9.693634e-02 < Total dipole moment: 3 -6.809853e-02 -3.933995e-02 -2.058071e-02 8.129334e-02 -1.730892e-01 -9.999220e-02 -5.231097e-02 2.066271e-01 < Total dipole moment: 4 4.241846e-02 -6.000851e-02 -3.944121e-02 8.340238e-02 1.078170e-01 -1.525265e-01 -1.002496e-01 2.119877e-01 > Total dipole moment: 0 6.777502e+00 -1.690878e-01 -1.807737e-02 6.779635e+00 1.722669e+01 -4.297785e-01 -4.594811e-02 1.723212e+01 > Total dipole moment: 1 6.777504e+00 -1.690878e-01 -1.807737e-02 6.779637e+00 1.722670e+01 -4.297785e-01 -4.594809e-02 1.723212e+01 > Total dipole moment: 2 6.778537e+00 -1.691008e-01 -1.807335e-02 6.780670e+00 1.722933e+01 -4.298115e-01 -4.593789e-02 1.723475e+01 > Total dipole moment: 3 6.778727e+00 -1.691206e-01 -1.808424e-02 6.780861e+00 1.722981e+01 -4.298617e-01 -4.596556e-02 1.723523e+01 > Total dipole moment: 4 7.867012e+00 -1.827354e-01 -1.381596e-02 7.869146e+00 1.999595e+01 -4.644672e-01 -3.511668e-02 2.000138e+01 < Electronic dipole moment: 0 8.102831e-03 -2.238421e-02 -5.336746e-04 2.381163e-02 2.059535e-02 -5.689500e-02 -1.356466e-03 6.052313e-02 < Electronic dipole moment: 1 8.101410e-03 -1.028712e-02 1.800976e-02 2.226677e-02 2.059173e-02 -2.614726e-02 4.577625e-02 5.659650e-02 < Electronic dipole moment: 2 2.034971e-02 -2.468638e-02 3.558423e-03 3.218991e-02 5.172382e-02 -6.274653e-02 9.044612e-03 8.181861e-02 < Electronic dipole moment: 3 -4.045555e-02 -2.811275e-02 -6.462667e-03 4.968646e-02 -1.028278e-01 -7.145549e-02 -1.642646e-02 1.262904e-01 < Electronic dipole moment: 4 7.006144e-02 -4.878131e-02 -2.532316e-02 8.904765e-02 1.780785e-01 -1.239897e-01 -6.436507e-02 2.263366e-01 > Electronic dipole moment: 0 6.808235e+00 -1.574828e-01 -3.952630e-03 6.810058e+00 1.730481e+01 -4.002814e-01 -1.004659e-02 1.730944e+01 > Electronic dipole moment: 1 6.808237e+00 -1.574828e-01 -3.952623e-03 6.810060e+00 1.730482e+01 -4.002815e-01 -1.004657e-02 1.730945e+01 > Electronic dipole moment: 2 6.809271e+00 -1.574958e-01 -3.948609e-03 6.811093e+00 1.730744e+01 -4.003145e-01 -1.003637e-02 1.731208e+01 > Electronic dipole moment: 3 6.809461e+00 -1.575155e-01 -3.959495e-03 6.811284e+00 1.730793e+01 -4.003646e-01 -1.006404e-02 1.731256e+01 > Electronic dipole moment: 4 7.897746e+00 -1.711304e-01 3.087831e-04 7.899600e+00 2.007407e+01 -4.349702e-01 7.848484e-04 2.007878e+01 < Transition dipole moment: 0 -> 1 -1.343122e-01 -2.091090e-01 -7.132938e-02 2.585618e-01 -3.413875e-01 -5.315022e-01 -1.813012e-01 6.571987e-01 < Transition dipole moment: 0 -> 2 -3.071364e-02 -4.942324e-02 -1.306661e+00 1.307956e+00 -7.806631e-02 -1.256214e-01 -3.321203e+00 3.324494e+00 < Transition dipole moment: 0 -> 3 1.619430e-01 1.296496e+00 -6.150325e-02 1.308018e+00 4.116181e-01 3.295365e+00 -1.563257e-01 3.324650e+00 < Transition dipole moment: 0 -> 4 -4.544408e-03 -4.966529e-02 -8.552528e-02 9.900437e-02 -1.155073e-02 -1.262366e-01 -2.173836e-01 2.516441e-01 > Transition dipole moment: 0 -> 1 -1.489297e-03 2.539434e-05 -1.394295e-06 1.489515e-03 -3.785417e-03 6.454600e-05 -3.543945e-06 3.785969e-03 > Transition dipole moment: 0 -> 2 -3.384410e-02 5.309104e-04 -2.592001e-04 3.384925e-02 -8.602313e-02 1.349440e-03 -6.588212e-04 8.603623e-02 > Transition dipole moment: 0 -> 3 -9.797957e-03 -9.761571e-05 -4.396433e-03 1.073956e-02 -2.490393e-02 -2.481144e-04 -1.117462e-02 2.729724e-02 > Transition dipole moment: 0 -> 4 -1.101258e+00 1.936027e-02 -4.472384e-03 1.101438e+00 -2.799120e+00 4.920890e-02 -1.136767e-02 2.799576e+00 < Core kinetic: 2.165783e-05 5.893441e-04 < Core repulsion: 2.185214e+01 5.946319e+02 > Core kinetic: 3.323918e-02 9.044915e-01 > Core repulsion: 2.180434e+01 5.933311e+02 < (inc. core rep.): -1.202049e+01 -3.270969e+02 < Total: -1.202047e+01 -3.270963e+02 < Error: -1.324459e-07 -3.604065e-06 > (inc. core rep.): 3.756123e+00 1.022101e+02 > Total: 3.789362e+00 1.031146e+02 > Error: 2.656410e-02 7.228518e-01 < Atom coordinates: 0 C 6.703516e-05 3.775872e-02 -4.355121e-06 3.547348e-05 1.998105e-02 -2.304631e-06 < Atom coordinates: 1 C 2.822800e+00 -2.832377e-02 3.780480e-03 1.493762e+00 -1.498829e-02 2.000544e-03 < Atom coordinates: 2 H -6.616152e-01 1.967635e+00 1.878336e-03 -3.501117e-01 1.041228e+00 9.939723e-04 < Atom coordinates: 3 H -6.957185e-01 -9.835319e-01 -1.738450e+00 -3.681583e-01 -5.204627e-01 -9.199481e-01 < Atom coordinates: 4 H -6.993298e-01 -9.841405e-01 1.703726e+00 -3.700694e-01 -5.207847e-01 9.015730e-01 < Atom coordinates: 5 H 3.499743e+00 9.826470e-01 -1.702089e+00 1.851984e+00 5.199944e-01 -9.007069e-01 < Atom coordinates: 6 H 3.458390e+00 9.902078e-01 1.719667e+00 1.830101e+00 5.239954e-01 9.100087e-01 < Atom coordinates: 7 H 3.515059e+00 -1.965662e+00 6.349627e-07 1.860089e+00 -1.040184e+00 3.360078e-07 > Atom coordinates: 0 C -1.885270e-05 3.785092e-02 -2.103222e-06 -9.976419e-06 2.002984e-02 -1.112977e-06 > Atom coordinates: 1 C 2.823276e+00 -2.836827e-02 3.779074e-03 1.494014e+00 -1.501184e-02 1.999800e-03 > Atom coordinates: 2 H -6.669791e-01 1.974204e+00 1.860128e-03 -3.529502e-01 1.044703e+00 9.843372e-04 > Atom coordinates: 3 H -7.013397e-01 -9.872067e-01 -1.743864e+00 -3.711330e-01 -5.224073e-01 -9.228131e-01 > Atom coordinates: 4 H -7.050283e-01 -9.878944e-01 1.709094e+00 -3.730849e-01 -5.227712e-01 9.044138e-01 > Atom coordinates: 5 H 3.503796e+00 9.880623e-01 -1.711110e+00 1.854129e+00 5.228601e-01 -9.054803e-01 > Atom coordinates: 6 H 3.462226e+00 9.956575e-01 1.728752e+00 1.832131e+00 5.268793e-01 9.148160e-01 > Atom coordinates: 7 H 3.519201e+00 -1.976236e+00 -9.494280e-06 1.862281e+00 -1.045779e+00 -5.024156e-06 < Center of Mass: 1.409688e+00 4.008516e-03 9.965587e-04 7.459748e-01 2.121215e-03 5.273562e-04 > Center of Mass: 1.409688e+00 4.008509e-03 9.965586e-04 7.459748e-01 2.121212e-03 5.273561e-04 < Atom momenta: 0 C 4.258478e-03 -2.273332e-03 -2.770292e-04 3.548321e-01 -1.894224e-01 -2.308309e-02 < Atom momenta: 1 C -4.610924e-03 1.404590e-03 6.538062e-05 -3.841992e-01 1.170356e-01 5.447754e-03 < Atom momenta: 2 H -1.124525e-03 1.283050e-03 -6.052734e-05 -9.369960e-02 1.069085e-01 -5.043361e-03 < Atom momenta: 3 H -5.873276e-04 3.760082e-04 5.225300e-04 -4.893830e-02 3.133039e-02 4.353912e-02 < Atom momenta: 4 H -6.987637e-04 1.541510e-04 -2.712274e-04 -5.822357e-02 1.284443e-02 -2.259967e-02 < Atom momenta: 5 H 8.487758e-04 -5.646865e-05 -6.945111e-05 7.072313e-02 -4.705176e-03 -5.786923e-03 < Atom momenta: 6 H 1.019932e-03 -4.638685e-05 8.702515e-05 8.498450e-02 -3.865124e-03 7.251257e-03 < Atom momenta: 7 H 8.943551e-04 -8.416114e-04 3.299320e-06 7.452096e-02 -7.012616e-02 2.749115e-04 > Atom momenta: 0 C -1.144441e-03 3.590471e-03 -1.311420e-04 -9.535906e-02 2.991713e-01 -1.092724e-02 > Atom momenta: 1 C 2.561906e-02 -1.424356e-03 -2.418085e-05 2.134674e+00 -1.186826e-01 -2.014838e-03 > Atom momenta: 2 H -2.968774e-02 3.621100e-02 -1.569008e-04 -2.473692e+00 3.017234e+00 -1.307355e-02 > Atom momenta: 3 H -3.052617e-02 -1.917501e-02 -2.827576e-02 -2.543553e+00 -1.597732e+00 -2.356041e+00 > Atom momenta: 4 H -3.104791e-02 -1.981507e-02 2.827953e-02 -2.587026e+00 -1.651065e+00 2.356355e+00 > Atom momenta: 5 H 2.241753e-02 2.877302e-02 -4.809123e-02 1.867911e+00 2.397474e+00 -4.007139e+00 > Atom momenta: 6 H 2.143093e-02 2.896684e-02 4.845061e-02 1.785704e+00 2.413624e+00 4.037083e+00 > Atom momenta: 7 H 2.293875e-02 -5.712690e-02 -5.092001e-05 1.911341e+00 -4.760024e+00 -4.242843e-03 < Energy of MO: 0 occ -1.296556e+00 -3.528138e+01 < Energy of MO: 1 occ -8.489653e-01 -2.310171e+01 < Energy of MO: 2 occ -5.677154e-01 -1.544845e+01 < Energy of MO: 3 occ -5.624098e-01 -1.530407e+01 < Energy of MO: 4 occ -4.997655e-01 -1.359942e+01 < Energy of MO: 5 occ -4.380615e-01 -1.192036e+01 < Energy of MO: 6 occ -4.317328e-01 -1.174814e+01 < Energy of MO: 7 unocc 1.407206e-01 3.829233e+00 < Energy of MO: 8 unocc 1.509307e-01 4.107066e+00 < Energy of MO: 9 unocc 1.615360e-01 4.395655e+00 < Energy of MO: 10 unocc 1.658863e-01 4.514033e+00 < Energy of MO: 11 unocc 1.793117e-01 4.879357e+00 < Energy of MO: 12 unocc 1.903730e-01 5.180355e+00 < Energy of MO: 13 unocc 1.963307e-01 5.342474e+00 > Energy of MO: 0 occ -3.511643e+00 -9.555743e+01 > Energy of MO: 1 occ -3.064476e+00 -8.338930e+01 > Energy of MO: 2 occ -2.765786e+00 -7.526147e+01 > Energy of MO: 3 occ -2.763945e+00 -7.521137e+01 > Energy of MO: 4 occ -2.669457e+00 -7.264021e+01 > Energy of MO: 5 occ -2.604021e+00 -7.085958e+01 > Energy of MO: 6 occ -2.544164e+00 -6.923078e+01 > Energy of MO: 7 unocc -2.481485e+00 -6.752520e+01 > Energy of MO: 8 unocc -2.446660e+00 -6.657755e+01 > Energy of MO: 9 unocc -2.444742e+00 -6.652535e+01 > Energy of MO: 10 unocc -2.392490e+00 -6.510348e+01 > Energy of MO: 11 unocc -2.042223e+00 -5.557217e+01 > Energy of MO: 12 unocc -1.973804e+00 -5.371037e+01 > Energy of MO: 13 unocc -1.954525e+00 -5.318577e+01 < Electronic energy(SCF): -1.229908e+01 -3.346778e+02 > Electronic energy(SCF): 3.774511e+00 1.027105e+02 < Core repulsion energy: 2.185192e+01 5.946256e+02 > Core repulsion energy: 2.177739e+01 5.925978e+02 < Total Dipole moment(SCF): -1.947338e-02 -3.353082e-02 -1.462152e-02 4.144052e-02 -4.949641e-02 -8.522686e-02 -3.716419e-02 1.053313e-01 > Total Dipole moment(SCF): 6.797385e+00 -1.698553e-01 -1.813656e-02 6.799531e+00 1.727723e+01 -4.317292e-01 -4.609855e-02 1.728269e+01 < Electronic Dipole moment(SCF): 8.144891e-03 -2.236450e-02 -5.183139e-04 2.380712e-02 2.070225e-02 -5.684490e-02 -1.317423e-03 6.051167e-02 > Electronic Dipole moment(SCF): 6.829835e+00 -1.580983e-01 -4.022644e-03 6.831666e+00 1.735971e+01 -4.018459e-01 -1.022454e-02 1.736437e+01 < Core Dipole moment: -2.761827e-02 -1.116632e-02 -1.410320e-02 3.295991e-02 -7.019866e-02 -2.838196e-02 -3.584677e-02 8.377576e-02 > Core Dipole moment: -3.245051e-02 -1.175701e-02 -1.411392e-02 3.728895e-02 -8.248099e-02 -2.988334e-02 -3.587401e-02 9.477907e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.698655e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.685358e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.257290e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.740284e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.819381e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.837335e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.848509e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.337331e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -7.867626e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.554953e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 > > Davidson iter=11 > Dimension of the expansion vectors reaches to the dimension of the CIS-matrix. > Hence, we go to the Direct-CIS. > ====== DONE: Davidson-CIS ===== < Davidson for PM3/PDDG-CIS met convergence criterion(^^b > ====== START: Direct-CIS ===== < ====== DONE: Davidson-CIS ===== > ====== DONE: Direct-CIS ===== < Excitation energies: 1 2.785796e-01 7.580597e+00 -6.391030e-01 (6 -> 9) < Excitation energies: 2 2.791754e-01 7.596811e+00 9.099720e-01 (6 -> 7) < Excitation energies: 3 2.837193e-01 7.720457e+00 9.017899e-01 (5 -> 7) < Excitation energies: 4 2.901015e-01 7.894126e+00 8.681942e-01 (6 -> 8) > Excitation energies: 1 -5.202648e-02 -1.415724e+00 1.313905e-03 (6 -> 7) > Excitation energies: 2 -3.295390e-02 -8.967284e-01 3.083213e-02 (6 -> 7) > Excitation energies: 3 -2.009424e-02 -5.467964e-01 3.314834e-02 (6 -> 8) > Excitation energies: 4 2.635617e-02 7.171935e-01 9.779867e-01 (6 -> 7) < Total dipole moment: 0 -1.947338e-02 -3.353082e-02 -1.462152e-02 4.144052e-02 -4.949641e-02 -8.522686e-02 -3.716419e-02 1.053313e-01 < Total dipole moment: 1 -1.948176e-02 -2.144508e-02 3.882773e-03 2.923194e-02 -4.951769e-02 -5.450797e-02 9.869026e-03 7.430019e-02 < Total dipole moment: 2 -7.201019e-03 -3.581897e-02 -1.052780e-02 3.802220e-02 -1.830317e-02 -9.104277e-02 -2.675900e-02 9.664282e-02 < Total dipole moment: 3 -6.792659e-02 -3.925285e-02 -2.053077e-02 8.109451e-02 -1.726522e-01 -9.977081e-02 -5.218402e-02 2.061217e-01 < Total dipole moment: 4 4.241970e-02 -5.987662e-02 -3.935951e-02 8.326951e-02 1.078202e-01 -1.521912e-01 -1.000419e-01 2.116500e-01 > Total dipole moment: 0 6.797385e+00 -1.698553e-01 -1.813656e-02 6.799531e+00 1.727723e+01 -4.317292e-01 -4.609855e-02 1.728269e+01 > Total dipole moment: 1 6.797387e+00 -1.698553e-01 -1.813655e-02 6.799533e+00 1.727724e+01 -4.317293e-01 -4.609853e-02 1.728269e+01 > Total dipole moment: 2 6.798481e+00 -1.698693e-01 -1.813236e-02 6.800627e+00 1.728002e+01 -4.317649e-01 -4.608787e-02 1.728547e+01 > Total dipole moment: 3 6.798766e+00 -1.698924e-01 -1.814443e-02 6.800912e+00 1.728074e+01 -4.318235e-01 -4.611856e-02 1.728620e+01 > Total dipole moment: 4 7.897106e+00 -1.839166e-01 -1.389238e-02 7.899260e+00 2.007245e+01 -4.674696e-01 -3.531093e-02 2.007792e+01 < Electronic dipole moment: 0 8.144891e-03 -2.236450e-02 -5.183139e-04 2.380712e-02 2.070225e-02 -5.684490e-02 -1.317423e-03 6.051167e-02 < Electronic dipole moment: 1 8.136516e-03 -1.027876e-02 1.798597e-02 2.225649e-02 2.068096e-02 -2.612602e-02 4.571580e-02 5.657036e-02 < Electronic dipole moment: 2 2.041725e-02 -2.465265e-02 3.575404e-03 3.220871e-02 5.189549e-02 -6.266081e-02 9.087772e-03 8.186640e-02 < Electronic dipole moment: 3 -4.030832e-02 -2.808653e-02 -6.427566e-03 4.954722e-02 -1.024535e-01 -7.138886e-02 -1.633725e-02 1.259365e-01 < Electronic dipole moment: 4 7.003798e-02 -4.871030e-02 -2.525631e-02 8.897130e-02 1.780188e-01 -1.238093e-01 -6.419514e-02 2.261425e-01 > Electronic dipole moment: 0 6.829835e+00 -1.580983e-01 -4.022644e-03 6.831666e+00 1.735971e+01 -4.018459e-01 -1.022454e-02 1.736437e+01 > Electronic dipole moment: 1 6.829837e+00 -1.580983e-01 -4.022637e-03 6.831668e+00 1.735972e+01 -4.018459e-01 -1.022452e-02 1.736437e+01 > Electronic dipole moment: 2 6.830931e+00 -1.581123e-01 -4.018443e-03 6.832762e+00 1.736250e+01 -4.018816e-01 -1.021386e-02 1.736715e+01 > Electronic dipole moment: 3 6.831216e+00 -1.581354e-01 -4.030516e-03 6.833047e+00 1.736322e+01 -4.019402e-01 -1.024455e-02 1.736788e+01 > Electronic dipole moment: 4 7.929557e+00 -1.721596e-01 2.215330e-04 7.931425e+00 2.015493e+01 -4.375862e-01 5.630808e-04 2.015968e+01 < Transition dipole moment: 0 -> 1 -1.346680e-01 -2.085309e-01 -7.067457e-02 2.580998e-01 -3.422920e-01 -5.300328e-01 -1.796369e-01 6.560244e-01 < Transition dipole moment: 0 -> 2 -3.069992e-02 -4.950372e-02 -1.306719e+00 1.308017e+00 -7.803142e-02 -1.258259e-01 -3.321349e+00 3.324647e+00 < Transition dipole moment: 0 -> 3 1.616310e-01 1.296695e+00 -6.143354e-02 1.308173e+00 4.108252e-01 3.295872e+00 -1.561485e-01 3.325046e+00 < Transition dipole moment: 0 -> 4 -4.537740e-03 -4.958913e-02 -8.539774e-02 9.885569e-02 -1.153379e-02 -1.260430e-01 -2.170594e-01 2.512661e-01 > Transition dipole moment: 0 -> 1 -1.472374e-03 2.523405e-05 -1.300069e-06 1.472591e-03 -3.742403e-03 6.413857e-05 -3.304447e-06 3.742954e-03 > Transition dipole moment: 0 -> 2 -3.450715e-02 5.443565e-04 -2.591367e-04 3.451242e-02 -8.770846e-02 1.383616e-03 -6.586598e-04 8.772184e-02 > Transition dipole moment: 0 -> 3 -9.615576e-03 -1.021886e-04 -4.615088e-03 1.066625e-02 -2.444036e-02 -2.597376e-04 -1.173039e-02 2.711090e-02 > Transition dipole moment: 0 -> 4 -1.096279e+00 1.936106e-02 -4.360366e-03 1.096459e+00 -2.786464e+00 4.921093e-02 -1.108295e-02 2.786920e+00 < Core kinetic: 3.380019e-05 9.197574e-04 < Core repulsion: 2.185192e+01 5.946256e+02 > Core kinetic: 5.177742e-02 1.408947e+00 > Core repulsion: 2.177739e+01 5.925978e+02 < (inc. core rep.): -1.202050e+01 -3.270972e+02 < Total: -1.202047e+01 -3.270963e+02 < Error: -1.510680e-07 -4.110801e-06 > (inc. core rep.): 3.722485e+00 1.012948e+02 > Total: 3.774262e+00 1.027037e+02 > Error: 4.166372e-02 1.133737e+00 < Atom coordinates: 0 C 1.047258e-04 3.773860e-02 -6.808283e-06 5.541849e-05 1.997041e-02 -3.602788e-06 < Atom coordinates: 1 C 2.822760e+00 -2.831134e-02 3.781059e-03 1.493740e+00 -1.498172e-02 2.000850e-03 < Atom coordinates: 2 H -6.617339e-01 1.967770e+00 1.871957e-03 -3.501745e-01 1.041299e+00 9.905969e-04 < Atom coordinates: 3 H -6.957804e-01 -9.834923e-01 -1.738395e+00 -3.681911e-01 -5.204417e-01 -9.199190e-01 < Atom coordinates: 4 H -6.994035e-01 -9.841242e-01 1.703698e+00 -3.701084e-01 -5.207761e-01 9.015579e-01 < Atom coordinates: 5 H 3.499833e+00 9.826411e-01 -1.702097e+00 1.852032e+00 5.199913e-01 -9.007108e-01 < Atom coordinates: 6 H 3.458498e+00 9.902029e-01 1.719676e+00 1.830158e+00 5.239928e-01 9.100135e-01 < Atom coordinates: 7 H 3.515153e+00 -1.965751e+00 9.796026e-07 1.860139e+00 -1.040231e+00 5.183833e-07 > Atom coordinates: 0 C -2.879815e-05 3.788272e-02 -3.255698e-06 -1.523932e-05 2.004667e-02 -1.722841e-06 > Atom coordinates: 1 C 2.823503e+00 -2.838088e-02 3.778859e-03 1.494134e+00 -1.501852e-02 1.999686e-03 > Atom coordinates: 2 H -6.701104e-01 1.978021e+00 1.843610e-03 -3.546071e-01 1.046723e+00 9.755965e-04 > Atom coordinates: 3 H -7.045596e-01 -9.892284e-01 -1.746845e+00 -3.728369e-01 -5.234771e-01 -9.243906e-01 > Atom coordinates: 4 H -7.083032e-01 -9.899835e-01 1.712076e+00 -3.748179e-01 -5.238767e-01 9.059914e-01 > Atom coordinates: 5 H 3.506160e+00 9.910968e-01 -1.716182e+00 1.855380e+00 5.244658e-01 -9.081642e-01 > Atom coordinates: 6 H 3.464486e+00 9.987124e-01 1.733861e+00 1.833327e+00 5.284959e-01 9.175200e-01 > Atom coordinates: 7 H 3.521620e+00 -1.982260e+00 -1.487995e-05 1.863561e+00 -1.048967e+00 -7.874132e-06 < Center of Mass: 1.409688e+00 4.008517e-03 9.965590e-04 7.459748e-01 2.121216e-03 5.273563e-04 > Center of Mass: 1.409688e+00 4.008506e-03 9.965588e-04 7.459748e-01 2.121210e-03 5.273562e-04 < Atom momenta: 0 C 5.321407e-03 -2.839336e-03 -3.466308e-04 4.433992e-01 -2.365839e-01 -2.888255e-02 < Atom momenta: 1 C -5.761933e-03 1.754411e-03 8.182216e-05 -4.801055e-01 1.461840e-01 6.817724e-03 < Atom momenta: 2 H -1.404785e-03 1.601697e-03 -7.541656e-05 -1.170519e-01 1.334593e-01 -6.283986e-03 < Atom momenta: 3 H -7.336608e-04 4.700437e-04 6.532610e-04 -6.113132e-02 3.916578e-02 5.443212e-02 < Atom momenta: 4 H -8.734563e-04 1.927275e-04 -3.386410e-04 -7.277960e-02 1.605877e-02 -2.821682e-02 < Atom momenta: 5 H 1.060837e-03 -7.074039e-05 -8.668343e-05 8.839286e-02 -5.894350e-03 -7.222783e-03 < Atom momenta: 6 H 1.274171e-03 -5.824688e-05 1.082708e-04 1.061686e-01 -4.853345e-03 9.021520e-03 < Atom momenta: 7 H 1.117420e-03 -1.050556e-03 4.017797e-06 9.310758e-02 -8.753619e-02 3.347777e-04 > Atom momenta: 0 C -1.363165e-03 4.496619e-03 -1.609588e-04 -1.135839e-01 3.746749e-01 -1.341168e-02 > Atom momenta: 1 C 3.199211e-02 -1.783582e-03 -3.040259e-05 2.665701e+00 -1.486146e-01 -2.533256e-03 > Atom momenta: 2 H -3.706993e-02 4.515165e-02 -1.949267e-04 -3.088804e+00 3.762202e+00 -1.624201e-02 > Atom momenta: 3 H -3.812303e-02 -2.392033e-02 -3.526599e-02 -3.176551e+00 -1.993130e+00 -2.938492e+00 > Atom momenta: 4 H -3.877382e-02 -2.471603e-02 3.526748e-02 -3.230777e+00 -2.059431e+00 2.938617e+00 > Atom momenta: 5 H 2.797370e-02 3.591820e-02 -6.003325e-02 2.330872e+00 2.992837e+00 -5.002192e+00 > Atom momenta: 6 H 2.674216e-02 3.616087e-02 6.048208e-02 2.228255e+00 3.013057e+00 5.039590e+00 > Atom momenta: 7 H 2.862198e-02 -7.130739e-02 -6.403855e-05 2.384889e+00 -5.941595e+00 -5.335928e-03 MPI processes: 1 MKL_NUM_THREADS:2 OMP_NUM_THREADS:2 command: ../src/molds < c2h6_pm3pddg_davidsonCIS_singlet_force.in > temp.dat command: diff c2h6_pm3pddg_davidsonCIS_singlet_force.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < Energy of MO: 0 occ -1.296600e+00 -3.528257e+01 < Energy of MO: 1 occ -8.489860e-01 -2.310227e+01 < Energy of MO: 2 occ -5.677530e-01 -1.544947e+01 < Energy of MO: 3 occ -5.624206e-01 -1.530436e+01 < Energy of MO: 4 occ -4.997217e-01 -1.359823e+01 < Energy of MO: 5 occ -4.381053e-01 -1.192155e+01 < Energy of MO: 6 occ -4.317509e-01 -1.174863e+01 < Energy of MO: 7 unocc 1.407288e-01 3.829457e+00 < Energy of MO: 8 unocc 1.509286e-01 4.107010e+00 < Energy of MO: 9 unocc 1.615462e-01 4.395930e+00 < Energy of MO: 10 unocc 1.659177e-01 4.514887e+00 < Energy of MO: 11 unocc 1.792993e-01 4.879021e+00 < Energy of MO: 12 unocc 1.903692e-01 5.180251e+00 < Energy of MO: 13 unocc 1.963613e-01 5.343305e+00 > Energy of MO: 0 occ -3.527103e+00 -9.597812e+01 > Energy of MO: 1 occ -3.076154e+00 -8.370707e+01 > Energy of MO: 2 occ -2.776409e+00 -7.555053e+01 > Energy of MO: 3 occ -2.774546e+00 -7.549984e+01 > Energy of MO: 4 occ -2.680313e+00 -7.293562e+01 > Energy of MO: 5 occ -2.615095e+00 -7.116092e+01 > Energy of MO: 6 occ -2.554424e+00 -6.950998e+01 > Energy of MO: 7 unocc -2.491072e+00 -6.778606e+01 > Energy of MO: 8 unocc -2.457266e+00 -6.686614e+01 > Energy of MO: 9 unocc -2.455335e+00 -6.681359e+01 > Energy of MO: 10 unocc -2.403986e+00 -6.541630e+01 > Energy of MO: 11 unocc -2.054494e+00 -5.590606e+01 > Energy of MO: 12 unocc -1.985911e+00 -5.403982e+01 > Energy of MO: 13 unocc -1.966925e+00 -5.352318e+01 < Electronic energy(SCF): -1.229907e+01 -3.346774e+02 > Electronic energy(SCF): 3.868416e+00 1.052658e+02 < Total Dipole moment(SCF): -1.966020e-02 -3.375670e-02 -1.470642e-02 4.174107e-02 -4.997125e-02 -8.580099e-02 -3.738000e-02 1.060952e-01 > Total Dipole moment(SCF): 6.742153e+00 -1.677261e-01 -1.797682e-02 6.744263e+00 1.713685e+01 -4.263173e-01 -4.569252e-02 1.714221e+01 < Electronic Dipole moment(SCF): 8.026715e-03 -2.242112e-02 -5.620179e-04 2.382122e-02 2.040188e-02 -5.698881e-02 -1.428507e-03 6.054751e-02 > Electronic Dipole moment(SCF): 6.769840e+00 -1.563905e-01 -3.832416e-03 6.771647e+00 1.720722e+01 -3.975051e-01 -9.741032e-03 1.721181e+01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.698901e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.685691e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.257965e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.741209e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.820160e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.838387e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.849500e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.338696e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -7.585795e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.545737e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 > > Davidson iter=11 > Dimension of the expansion vectors reaches to the dimension of the CIS-matrix. > Hence, we go to the Direct-CIS. > ====== DONE: Davidson-CIS ===== < Davidson for PM3/PDDG-CIS met convergence criterion(^^b > ====== START: Direct-CIS ===== < ====== DONE: Davidson-CIS ===== > ====== DONE: Direct-CIS ===== < Excitation energies: 1 2.785983e-01 7.581107e+00 -6.392040e-01 (6 -> 9) < Excitation energies: 2 2.791917e-01 7.597252e+00 9.099852e-01 (6 -> 7) < Excitation energies: 3 2.837531e-01 7.721375e+00 9.016325e-01 (5 -> 7) < Excitation energies: 4 2.901090e-01 7.894332e+00 8.681947e-01 (6 -> 8) > Excitation energies: 1 -5.248991e-02 -1.428335e+00 1.336071e-03 (6 -> 7) > Excitation energies: 2 -3.473704e-02 -9.452505e-01 2.885118e-02 (6 -> 7) > Excitation energies: 3 -1.892448e-02 -5.149654e-01 2.741424e-02 (6 -> 8) > Excitation energies: 4 2.728481e-02 7.424635e-01 9.774370e-01 (6 -> 7) < Total dipole moment: 0 -1.966020e-02 -3.375670e-02 -1.470642e-02 4.174107e-02 -4.997125e-02 -8.580099e-02 -3.738000e-02 1.060952e-01 < Total dipole moment: 1 -1.964944e-02 -2.163966e-02 3.906827e-03 2.948963e-02 -4.994390e-02 -5.500253e-02 9.930166e-03 7.495518e-02 < Total dipole moment: 2 -7.462659e-03 -3.608447e-02 -1.061815e-02 3.834743e-02 -1.896819e-02 -9.171760e-02 -2.698865e-02 9.746947e-02 < Total dipole moment: 3 -6.840871e-02 -3.949874e-02 -2.067121e-02 8.165293e-02 -1.738776e-01 -1.003958e-01 -5.254097e-02 2.075411e-01 < Total dipole moment: 4 4.241457e-02 -6.024511e-02 -3.958870e-02 8.364051e-02 1.078071e-01 -1.531278e-01 -1.006245e-01 2.125930e-01 > Total dipole moment: 0 6.742153e+00 -1.677261e-01 -1.797682e-02 6.744263e+00 1.713685e+01 -4.263173e-01 -4.569252e-02 1.714221e+01 > Total dipole moment: 1 6.742155e+00 -1.677261e-01 -1.797681e-02 6.744265e+00 1.713685e+01 -4.263173e-01 -4.569250e-02 1.714221e+01 > Total dipole moment: 2 6.743089e+00 -1.677374e-01 -1.797310e-02 6.745199e+00 1.713923e+01 -4.263460e-01 -4.568307e-02 1.714459e+01 > Total dipole moment: 3 6.743121e+00 -1.677515e-01 -1.798200e-02 6.745231e+00 1.713931e+01 -4.263820e-01 -4.570570e-02 1.714467e+01 > Total dipole moment: 4 7.813464e+00 -1.806365e-01 -1.369133e-02 7.815563e+00 1.985985e+01 -4.591323e-01 -3.479991e-02 1.986518e+01 < Electronic dipole moment: 0 8.026715e-03 -2.242112e-02 -5.620179e-04 2.382122e-02 2.040188e-02 -5.698881e-02 -1.428507e-03 6.054751e-02 < Electronic dipole moment: 1 8.037475e-03 -1.030407e-02 1.805123e-02 2.228501e-02 2.042923e-02 -2.619034e-02 4.588165e-02 5.664286e-02 < Electronic dipole moment: 2 2.022425e-02 -2.474889e-02 3.526250e-03 3.215529e-02 5.140494e-02 -6.290541e-02 8.962834e-03 8.173060e-02 < Electronic dipole moment: 3 -4.072180e-02 -2.816316e-02 -6.526805e-03 4.994024e-02 -1.035045e-01 -7.158362e-02 -1.658949e-02 1.269354e-01 < Electronic dipole moment: 4 7.010148e-02 -4.890953e-02 -2.544430e-02 8.918392e-02 1.781802e-01 -1.243157e-01 -6.467298e-02 2.266830e-01 > Electronic dipole moment: 0 6.769840e+00 -1.563905e-01 -3.832416e-03 6.771647e+00 1.720722e+01 -3.975051e-01 -9.741032e-03 1.721181e+01 > Electronic dipole moment: 1 6.769842e+00 -1.563905e-01 -3.832408e-03 6.771649e+00 1.720722e+01 -3.975051e-01 -9.741011e-03 1.721182e+01 > Electronic dipole moment: 2 6.770776e+00 -1.564018e-01 -3.828697e-03 6.772583e+00 1.720960e+01 -3.975338e-01 -9.731579e-03 1.721419e+01 > Electronic dipole moment: 3 6.770808e+00 -1.564159e-01 -3.837603e-03 6.772615e+00 1.720968e+01 -3.975698e-01 -9.754215e-03 1.721427e+01 > Electronic dipole moment: 4 7.841151e+00 -1.693009e-01 4.530662e-04 7.842978e+00 1.993022e+01 -4.303201e-01 1.151580e-03 1.993487e+01 < Transition dipole moment: 0 -> 1 -1.336806e-01 -2.101380e-01 -7.249835e-02 2.593926e-01 -3.397824e-01 -5.341176e-01 -1.842725e-01 6.593103e-01 < Transition dipole moment: 0 -> 2 -3.073845e-02 -4.927661e-02 -1.306558e+00 1.307848e+00 -7.812935e-02 -1.252487e-01 -3.320939e+00 3.324218e+00 < Transition dipole moment: 0 -> 3 1.624994e-01 1.296140e+00 -6.162610e-02 1.307739e+00 4.130324e-01 3.294459e+00 -1.566380e-01 3.323942e+00 < Transition dipole moment: 0 -> 4 -4.556120e-03 -4.980080e-02 -8.575460e-02 9.927099e-02 -1.158051e-02 -1.265810e-01 -2.179665e-01 2.523217e-01 > Transition dipole moment: 0 -> 1 -1.516345e-03 2.561578e-05 -1.561974e-06 1.516562e-03 -3.854166e-03 6.510883e-05 -3.970143e-06 3.854718e-03 > Transition dipole moment: 0 -> 2 -3.270371e-02 5.078179e-04 -2.593650e-04 3.270868e-02 -8.312456e-02 1.290745e-03 -6.592401e-04 8.313719e-02 > Transition dipole moment: 0 -> 3 -1.011474e-02 -8.807311e-05 -3.970282e-03 1.086641e-02 -2.570912e-02 -2.238595e-04 -1.009145e-02 2.761967e-02 > Transition dipole moment: 0 -> 4 -1.109670e+00 1.934621e-02 -4.672627e-03 1.109849e+00 -2.820501e+00 4.917317e-02 -1.187663e-02 2.820955e+00 < (inc. core rep.): -1.202047e+01 -3.270963e+02 < Total: -1.202047e+01 -3.270963e+02 > (inc. core rep.): 3.815926e+00 1.038375e+02 > Total: 3.815926e+00 1.038375e+02 < Energy of MO: 0 occ -1.296598e+00 -3.528252e+01 < Energy of MO: 1 occ -8.489852e-01 -2.310225e+01 < Energy of MO: 2 occ -5.677515e-01 -1.544943e+01 < Energy of MO: 3 occ -5.624201e-01 -1.530435e+01 < Energy of MO: 4 occ -4.997233e-01 -1.359827e+01 < Energy of MO: 5 occ -4.381037e-01 -1.192150e+01 < Energy of MO: 6 occ -4.317503e-01 -1.174862e+01 < Energy of MO: 7 unocc 1.407285e-01 3.829448e+00 < Energy of MO: 8 unocc 1.509288e-01 4.107014e+00 < Energy of MO: 9 unocc 1.615459e-01 4.395922e+00 < Energy of MO: 10 unocc 1.659166e-01 4.514858e+00 < Energy of MO: 11 unocc 1.792997e-01 4.879032e+00 < Energy of MO: 12 unocc 1.903694e-01 5.180256e+00 < Energy of MO: 13 unocc 1.963601e-01 5.343273e+00 > Energy of MO: 0 occ -3.526484e+00 -9.596127e+01 > Energy of MO: 1 occ -3.075687e+00 -8.369438e+01 > Energy of MO: 2 occ -2.775985e+00 -7.553899e+01 > Energy of MO: 3 occ -2.774123e+00 -7.548832e+01 > Energy of MO: 4 occ -2.679879e+00 -7.292381e+01 > Energy of MO: 5 occ -2.614654e+00 -7.114891e+01 > Energy of MO: 6 occ -2.554014e+00 -6.949882e+01 > Energy of MO: 7 unocc -2.490690e+00 -6.777566e+01 > Energy of MO: 8 unocc -2.456842e+00 -6.685460e+01 > Energy of MO: 9 unocc -2.454911e+00 -6.680207e+01 > Energy of MO: 10 unocc -2.403527e+00 -6.540382e+01 > Energy of MO: 11 unocc -2.054003e+00 -5.589271e+01 > Energy of MO: 12 unocc -1.985427e+00 -5.402664e+01 > Energy of MO: 13 unocc -1.966429e+00 -5.350968e+01 < Electronic energy(SCF): -1.229907e+01 -3.346774e+02 > Electronic energy(SCF): 3.864661e+00 1.051636e+02 < Core repulsion energy: 2.185253e+01 5.946423e+02 > Core repulsion energy: 2.184953e+01 5.945607e+02 < Total Dipole moment(SCF): -1.965222e-02 -3.374675e-02 -1.470258e-02 4.172791e-02 -4.995097e-02 -8.577569e-02 -3.737023e-02 1.060618e-01 > Total Dipole moment(SCF): 6.744362e+00 -1.678115e-01 -1.799181e-02 6.746473e+00 1.714246e+01 -4.265345e-01 -4.573063e-02 1.714783e+01 < Electronic Dipole moment(SCF): 8.031947e-03 -2.241794e-02 -5.598227e-04 2.381994e-02 2.041518e-02 -5.698074e-02 -1.422928e-03 6.054427e-02 > Electronic Dipole moment(SCF): 6.772239e+00 -1.564592e-01 -3.848654e-03 6.774047e+00 1.721332e+01 -3.976796e-01 -9.782304e-03 1.721791e+01 < Core Dipole moment: -2.768417e-02 -1.132880e-02 -1.414276e-02 3.308735e-02 -7.036615e-02 -2.879496e-02 -3.594731e-02 8.409966e-02 > Core Dipole moment: -2.787715e-02 -1.135239e-02 -1.414316e-02 3.325720e-02 -7.085667e-02 -2.885492e-02 -3.594832e-02 8.453139e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.698915e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.685671e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.258046e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.741197e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.820174e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.838330e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.849456e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.338653e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -7.597019e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.546108e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 > > Davidson iter=11 > Dimension of the expansion vectors reaches to the dimension of the CIS-matrix. > Hence, we go to the Direct-CIS. > ====== DONE: Davidson-CIS ===== < Davidson for PM3/PDDG-CIS met convergence criterion(^^b > ====== START: Direct-CIS ===== < ====== DONE: Davidson-CIS ===== > ====== DONE: Direct-CIS ===== < Excitation energies: 1 2.785977e-01 7.581090e+00 -6.391997e-01 (6 -> 9) < Excitation energies: 2 2.791911e-01 7.597237e+00 9.099848e-01 (6 -> 7) < Excitation energies: 3 2.837519e-01 7.721343e+00 9.016391e-01 (5 -> 7) < Excitation energies: 4 2.901088e-01 7.894327e+00 8.681948e-01 (6 -> 8) > Excitation energies: 1 -5.247109e-02 -1.427822e+00 1.334315e-03 (6 -> 7) > Excitation energies: 2 -3.466730e-02 -9.433527e-01 2.893115e-02 (6 -> 7) > Excitation energies: 3 -1.897145e-02 -5.162434e-01 2.765099e-02 (6 -> 8) > Excitation energies: 4 2.724793e-02 7.414600e-01 9.774591e-01 (6 -> 7) < Total dipole moment: 0 -1.965222e-02 -3.374675e-02 -1.470258e-02 4.172791e-02 -4.995097e-02 -8.577569e-02 -3.737023e-02 1.060618e-01 < Total dipole moment: 1 -1.964202e-02 -2.163109e-02 3.905972e-03 2.947829e-02 -4.992504e-02 -5.498076e-02 9.927994e-03 7.492635e-02 < Total dipole moment: 2 -7.448831e-03 -3.607203e-02 -1.061333e-02 3.833170e-02 -1.893304e-02 -9.168598e-02 -2.697640e-02 9.742949e-02 < Total dipole moment: 3 -6.838731e-02 -3.948660e-02 -2.066458e-02 8.162745e-02 -1.738232e-01 -1.003650e-01 -5.252413e-02 2.074763e-01 < Total dipole moment: 4 4.241604e-02 -6.022836e-02 -3.957786e-02 8.362406e-02 1.078108e-01 -1.530853e-01 -1.005969e-01 2.125512e-01 > Total dipole moment: 0 6.744362e+00 -1.678115e-01 -1.799181e-02 6.746473e+00 1.714246e+01 -4.265345e-01 -4.573063e-02 1.714783e+01 > Total dipole moment: 1 6.744364e+00 -1.678116e-01 -1.799180e-02 6.746475e+00 1.714247e+01 -4.265346e-01 -4.573061e-02 1.714783e+01 > Total dipole moment: 2 6.745304e+00 -1.678230e-01 -1.798807e-02 6.747416e+00 1.714486e+01 -4.265635e-01 -4.572113e-02 1.715022e+01 > Total dipole moment: 3 6.745345e+00 -1.678374e-01 -1.799710e-02 6.747457e+00 1.714496e+01 -4.266003e-01 -4.574408e-02 1.715033e+01 > Total dipole moment: 4 7.816811e+00 -1.807701e-01 -1.370980e-02 7.818913e+00 1.986835e+01 -4.594718e-01 -3.484684e-02 1.987370e+01 < Electronic dipole moment: 0 8.031947e-03 -2.241794e-02 -5.598227e-04 2.381994e-02 2.041518e-02 -5.698074e-02 -1.422928e-03 6.054427e-02 < Electronic dipole moment: 1 8.042150e-03 -1.030229e-02 1.804873e-02 2.228385e-02 2.044111e-02 -2.618581e-02 4.587530e-02 5.663990e-02 < Electronic dipole moment: 2 2.023534e-02 -2.474323e-02 3.529424e-03 3.215825e-02 5.143310e-02 -6.289102e-02 8.970904e-03 8.173813e-02 < Electronic dipole moment: 3 -4.070314e-02 -2.815780e-02 -6.521825e-03 4.992135e-02 -1.034571e-01 -7.157000e-02 -1.657683e-02 1.268874e-01 < Electronic dipole moment: 4 7.010021e-02 -4.889956e-02 -2.543511e-02 8.917483e-02 1.781770e-01 -1.242903e-01 -6.464961e-02 2.266599e-01 > Electronic dipole moment: 0 6.772239e+00 -1.564592e-01 -3.848654e-03 6.774047e+00 1.721332e+01 -3.976796e-01 -9.782304e-03 1.721791e+01 > Electronic dipole moment: 1 6.772241e+00 -1.564592e-01 -3.848646e-03 6.774049e+00 1.721332e+01 -3.976796e-01 -9.782283e-03 1.721792e+01 > Electronic dipole moment: 2 6.773182e+00 -1.564706e-01 -3.844917e-03 6.774990e+00 1.721571e+01 -3.977086e-01 -9.772807e-03 1.722031e+01 > Electronic dipole moment: 3 6.773222e+00 -1.564850e-01 -3.853945e-03 6.775031e+00 1.721582e+01 -3.977454e-01 -9.795753e-03 1.722041e+01 > Electronic dipole moment: 4 7.844688e+00 -1.694177e-01 4.333569e-04 7.846517e+00 1.993921e+01 -4.306169e-01 1.101484e-03 1.994386e+01 < Transition dipole moment: 0 -> 1 -1.337156e-01 -2.100726e-01 -7.242105e-02 2.593360e-01 -3.398713e-01 -5.339514e-01 -1.840760e-01 6.591665e-01 < Transition dipole moment: 0 -> 2 -3.073793e-02 -4.928706e-02 -1.306564e+00 1.307855e+00 -7.812804e-02 -1.252752e-01 -3.320956e+00 3.324237e+00 < Transition dipole moment: 0 -> 3 1.624670e-01 1.296163e+00 -6.161899e-02 1.307758e+00 4.129499e-01 3.294518e+00 -1.566199e-01 3.323989e+00 < Transition dipole moment: 0 -> 4 -4.555508e-03 -4.979237e-02 -8.573911e-02 9.925335e-02 -1.157895e-02 -1.265596e-01 -2.179271e-01 2.522769e-01 > Transition dipole moment: 0 -> 1 -1.513623e-03 2.558680e-05 -1.546857e-06 1.513840e-03 -3.847248e-03 6.503516e-05 -3.931719e-06 3.847799e-03 > Transition dipole moment: 0 -> 2 -3.277850e-02 5.093320e-04 -2.593274e-04 3.278349e-02 -8.331467e-02 1.294593e-03 -6.591448e-04 8.332733e-02 > Transition dipole moment: 0 -> 3 -1.009504e-02 -8.874364e-05 -3.998340e-03 1.085838e-02 -2.565904e-02 -2.255639e-04 -1.016277e-02 2.759926e-02 > Transition dipole moment: 0 -> 4 -1.109161e+00 1.934882e-02 -4.657855e-03 1.109339e+00 -2.819206e+00 4.917980e-02 -1.183909e-02 2.819659e+00 < Core kinetic: 1.356307e-06 3.690729e-05 < Core repulsion: 2.185253e+01 5.946423e+02 > Core kinetic: 2.088166e-03 5.682234e-02 > Core repulsion: 2.184953e+01 5.945607e+02 < (inc. core rep.): -1.202047e+01 -3.270963e+02 < Total: -1.202047e+01 -3.270963e+02 < Error: -1.381869e-07 -3.760287e-06 > (inc. core rep.): 3.812190e+00 1.037358e+02 > Total: 3.814278e+00 1.037926e+02 > Error: 1.648040e-03 4.484581e-02 < Atom coordinates: 0 C 4.190872e-06 3.779228e-02 -2.719618e-07 2.217714e-06 1.999882e-02 -1.439160e-07 < Atom coordinates: 1 C 2.822868e+00 -2.834451e-02 3.779516e-03 1.493798e+00 -1.499927e-02 2.000034e-03 < Atom coordinates: 2 H -6.614174e-01 1.967409e+00 1.889012e-03 -3.500070e-01 1.041108e+00 9.996223e-04 < Atom coordinates: 3 H -6.956151e-01 -9.835981e-01 -1.738542e+00 -3.681036e-01 -5.204977e-01 -9.199968e-01 < Atom coordinates: 4 H -6.992069e-01 -9.841676e-01 1.703774e+00 -3.700043e-01 -5.207990e-01 9.015983e-01 < Atom coordinates: 5 H 3.499594e+00 9.826569e-01 -1.702077e+00 1.851905e+00 5.199997e-01 -9.007004e-01 < Atom coordinates: 6 H 3.458211e+00 9.902160e-01 1.719652e+00 1.830006e+00 5.239997e-01 9.100005e-01 < Atom coordinates: 7 H 3.514901e+00 -1.965514e+00 4.054235e-08 1.860006e+00 -1.040105e+00 2.145409e-08 > Atom coordinates: 0 C -1.222011e-06 3.779804e-02 -1.336058e-07 -6.466602e-07 2.000186e-02 -7.070113e-08 > Atom coordinates: 1 C 2.822898e+00 -2.834729e-02 3.779429e-03 1.493813e+00 -1.500074e-02 1.999988e-03 > Atom coordinates: 2 H -6.617529e-01 1.967820e+00 1.887868e-03 -3.501845e-01 1.041326e+00 9.990168e-04 > Atom coordinates: 3 H -6.959667e-01 -9.838281e-01 -1.738881e+00 -3.682897e-01 -5.206194e-01 -9.201761e-01 > Atom coordinates: 4 H -6.995633e-01 -9.844026e-01 1.704110e+00 -3.701930e-01 -5.209234e-01 9.017762e-01 > Atom coordinates: 5 H 3.499848e+00 9.829958e-01 -1.702642e+00 1.852040e+00 5.201790e-01 -9.009991e-01 > Atom coordinates: 6 H 3.458451e+00 9.905570e-01 1.720220e+00 1.830133e+00 5.241802e-01 9.103013e-01 > Atom coordinates: 7 H 3.515160e+00 -1.966176e+00 -5.903849e-07 1.860143e+00 -1.040455e+00 -3.124182e-07 < Atom momenta: 0 C 1.065189e-03 -5.691126e-04 -6.914109e-05 8.875550e-02 -4.742056e-02 -5.761091e-03 < Atom momenta: 1 C -1.153312e-03 3.515914e-04 1.631255e-05 -9.609822e-02 2.929589e-02 1.359222e-03 < Atom momenta: 2 H -2.814228e-04 3.214692e-04 -1.521317e-05 -2.344918e-02 2.678600e-02 -1.267618e-03 < Atom momenta: 3 H -1.470000e-04 9.399101e-05 1.305983e-04 -1.224858e-02 7.831677e-03 1.088193e-02 < Atom momenta: 4 H -1.746908e-04 3.852551e-05 -6.793843e-05 -1.455588e-02 3.210087e-03 -5.660881e-03 < Atom momenta: 5 H 2.122389e-04 -1.406589e-05 -1.740592e-05 1.768452e-02 -1.172022e-03 -1.450325e-03 < Atom momenta: 6 H 2.552336e-04 -1.150902e-05 2.192710e-05 2.126700e-02 -9.589737e-04 1.827046e-03 < Atom momenta: 7 H 2.237639e-04 -2.108896e-04 8.606623e-07 1.864483e-02 -1.757210e-02 7.171356e-05 > Atom momenta: 0 C -3.084000e-04 8.947051e-04 -3.385537e-05 -2.569702e-02 7.455013e-02 -2.820954e-03 > Atom momenta: 1 C 6.414934e-03 -3.550089e-04 -5.994579e-06 5.345159e-01 -2.958065e-02 -4.994904e-04 > Atom momenta: 2 H -7.435224e-03 9.090419e-03 -3.957883e-05 -6.195303e-01 7.574472e-01 -3.297854e-03 > Atom momenta: 3 H -7.643111e-03 -4.810022e-03 -7.095353e-03 -6.368522e-01 -4.007888e-01 -5.912110e-01 > Atom momenta: 4 H -7.774049e-03 -4.971475e-03 7.097413e-03 -6.477624e-01 -4.142417e-01 5.913826e-01 > Atom momenta: 5 H 5.620557e-03 7.209500e-03 -1.205011e-02 4.683255e-01 6.007221e-01 -1.004060e+00 > Atom momenta: 6 H 5.373330e-03 7.257829e-03 1.214008e-02 4.477256e-01 6.047491e-01 1.011556e+00 > Atom momenta: 7 H 5.751963e-03 -1.431595e-02 -1.260342e-05 4.792748e-01 -1.192857e+00 -1.050163e-03 < Energy of MO: 0 occ -1.296593e+00 -3.528237e+01 < Energy of MO: 1 occ -8.489827e-01 -2.310218e+01 < Energy of MO: 2 occ -5.677470e-01 -1.544931e+01 < Energy of MO: 3 occ -5.624188e-01 -1.530432e+01 < Energy of MO: 4 occ -4.997285e-01 -1.359841e+01 < Energy of MO: 5 occ -4.380984e-01 -1.192136e+01 < Energy of MO: 6 occ -4.317480e-01 -1.174856e+01 < Energy of MO: 7 unocc 1.407276e-01 3.829422e+00 < Energy of MO: 8 unocc 1.509291e-01 4.107022e+00 < Energy of MO: 9 unocc 1.615447e-01 4.395891e+00 < Energy of MO: 10 unocc 1.659129e-01 4.514756e+00 < Energy of MO: 11 unocc 1.793012e-01 4.879073e+00 < Energy of MO: 12 unocc 1.903699e-01 5.180269e+00 < Energy of MO: 13 unocc 1.963564e-01 5.343173e+00 > Energy of MO: 0 occ -3.524628e+00 -9.591077e+01 > Energy of MO: 1 occ -3.074288e+00 -8.365630e+01 > Energy of MO: 2 occ -2.774713e+00 -7.550438e+01 > Energy of MO: 3 occ -2.772853e+00 -7.545378e+01 > Energy of MO: 4 occ -2.678578e+00 -7.288841e+01 > Energy of MO: 5 occ -2.613329e+00 -7.111287e+01 > Energy of MO: 6 occ -2.552785e+00 -6.946537e+01 > Energy of MO: 7 unocc -2.489543e+00 -6.774444e+01 > Energy of MO: 8 unocc -2.455571e+00 -6.682001e+01 > Energy of MO: 9 unocc -2.453642e+00 -6.676753e+01 > Energy of MO: 10 unocc -2.402151e+00 -6.536639e+01 > Energy of MO: 11 unocc -2.052532e+00 -5.585269e+01 > Energy of MO: 12 unocc -1.983975e+00 -5.398713e+01 > Energy of MO: 13 unocc -1.964941e+00 -5.346920e+01 < Electronic energy(SCF): -1.229907e+01 -3.346774e+02 > Electronic energy(SCF): 3.853393e+00 1.048570e+02 < Core repulsion energy: 2.185245e+01 5.946402e+02 > Core repulsion energy: 2.184046e+01 5.943140e+02 < Total Dipole moment(SCF): -1.962932e-02 -3.371912e-02 -1.469213e-02 4.169110e-02 -4.989277e-02 -8.570546e-02 -3.734369e-02 1.059682e-01 > Total Dipole moment(SCF): 6.750989e+00 -1.680666e-01 -1.799740e-02 6.753104e+00 1.715931e+01 -4.271829e-01 -4.574484e-02 1.716468e+01 < Electronic Dipole moment(SCF): 8.046606e-03 -2.241064e-02 -5.543179e-04 2.381789e-02 2.045244e-02 -5.696219e-02 -1.408936e-03 6.053906e-02 > Electronic Dipole moment(SCF): 6.779437e+00 -1.566638e-01 -3.857966e-03 6.781248e+00 1.723161e+01 -3.981997e-01 -9.805973e-03 1.723622e+01 < Core Dipole moment: -2.767593e-02 -1.130847e-02 -1.413782e-02 3.307138e-02 -7.034521e-02 -2.874327e-02 -3.593475e-02 8.405909e-02 > Core Dipole moment: -2.844803e-02 -1.140285e-02 -1.413943e-02 3.375262e-02 -7.230769e-02 -2.898316e-02 -3.593886e-02 8.579061e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.698904e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.685629e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.258056e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.741111e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.820119e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.838201e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.849340e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.338510e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -7.630715e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.547220e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 > > Davidson iter=11 > Dimension of the expansion vectors reaches to the dimension of the CIS-matrix. > Hence, we go to the Direct-CIS. > ====== DONE: Davidson-CIS ===== < Davidson for PM3/PDDG-CIS met convergence criterion(^^b > ====== START: Direct-CIS ===== < ====== DONE: Davidson-CIS ===== > ====== DONE: Direct-CIS ===== < Excitation energies: 1 2.785955e-01 7.581029e+00 -6.391876e-01 (6 -> 9) < Excitation energies: 2 2.791892e-01 7.597184e+00 9.099833e-01 (6 -> 7) < Excitation energies: 3 2.837478e-01 7.721232e+00 9.016581e-01 (5 -> 7) < Excitation energies: 4 2.901079e-01 7.894302e+00 8.681947e-01 (6 -> 8) > Excitation energies: 1 -5.241510e-02 -1.426299e+00 1.333425e-03 (6 -> 7) > Excitation energies: 2 -3.445763e-02 -9.376474e-01 2.916108e-02 (6 -> 7) > Excitation energies: 3 -1.911223e-02 -5.200745e-01 2.835788e-02 (6 -> 8) > Excitation energies: 4 2.713726e-02 7.384484e-01 9.775259e-01 (6 -> 7) < Total dipole moment: 0 -1.962932e-02 -3.371912e-02 -1.469213e-02 4.169110e-02 -4.989277e-02 -8.570546e-02 -3.734369e-02 1.059682e-01 < Total dipole moment: 1 -1.962136e-02 -2.160715e-02 3.903366e-03 2.944661e-02 -4.987254e-02 -5.491990e-02 9.921368e-03 7.484583e-02 < Total dipole moment: 2 -7.416204e-03 -3.603967e-02 -1.060212e-02 3.829181e-02 -1.885012e-02 -9.160371e-02 -2.694792e-02 9.732809e-02 < Total dipole moment: 3 -6.832809e-02 -3.945632e-02 -2.064738e-02 8.155883e-02 -1.736727e-01 -1.002880e-01 -5.248042e-02 2.073019e-01 < Total dipole moment: 4 4.241697e-02 -6.018395e-02 -3.955009e-02 8.357941e-02 1.078132e-01 -1.529724e-01 -1.005263e-01 2.124377e-01 > Total dipole moment: 0 6.750989e+00 -1.680666e-01 -1.799740e-02 6.753104e+00 1.715931e+01 -4.271829e-01 -4.574484e-02 1.716468e+01 > Total dipole moment: 1 6.750991e+00 -1.680667e-01 -1.799739e-02 6.753106e+00 1.715931e+01 -4.271829e-01 -4.574482e-02 1.716469e+01 > Total dipole moment: 2 6.751949e+00 -1.680784e-01 -1.799360e-02 6.754065e+00 1.716175e+01 -4.272127e-01 -4.573519e-02 1.716712e+01 > Total dipole moment: 3 6.752019e+00 -1.680938e-01 -1.800299e-02 6.754135e+00 1.716192e+01 -4.272520e-01 -4.575904e-02 1.716730e+01 > Total dipole moment: 4 7.826852e+00 -1.811641e-01 -1.371590e-02 7.828960e+00 1.989388e+01 -4.604733e-01 -3.486234e-02 1.989924e+01 < Electronic dipole moment: 0 8.046606e-03 -2.241064e-02 -5.543179e-04 2.381789e-02 2.045244e-02 -5.696219e-02 -1.408936e-03 6.053906e-02 < Electronic dipole moment: 1 8.054566e-03 -1.029867e-02 1.804118e-02 2.228055e-02 2.047267e-02 -2.617662e-02 4.585612e-02 5.663152e-02 < Electronic dipole moment: 2 2.025972e-02 -2.473119e-02 3.535692e-03 3.216504e-02 5.149509e-02 -6.286044e-02 8.986836e-03 8.175538e-02 < Electronic dipole moment: 3 -4.065216e-02 -2.814785e-02 -6.509564e-03 4.987258e-02 -1.033275e-01 -7.154471e-02 -1.654566e-02 1.267635e-01 < Electronic dipole moment: 4 7.009290e-02 -4.887548e-02 -2.541228e-02 8.914937e-02 1.781584e-01 -1.242291e-01 -6.459158e-02 2.265952e-01 > Electronic dipole moment: 0 6.779437e+00 -1.566638e-01 -3.857966e-03 6.781248e+00 1.723161e+01 -3.981997e-01 -9.805973e-03 1.723622e+01 > Electronic dipole moment: 1 6.779439e+00 -1.566638e-01 -3.857958e-03 6.781250e+00 1.723162e+01 -3.981998e-01 -9.805953e-03 1.723622e+01 > Electronic dipole moment: 2 6.780397e+00 -1.566755e-01 -3.854171e-03 6.782208e+00 1.723405e+01 -3.982295e-01 -9.796327e-03 1.723866e+01 > Electronic dipole moment: 3 6.780467e+00 -1.566910e-01 -3.863555e-03 6.782278e+00 1.723423e+01 -3.982689e-01 -9.820180e-03 1.723884e+01 > Electronic dipole moment: 4 7.855300e+00 -1.697613e-01 4.235382e-04 7.857134e+00 1.996618e+01 -4.314902e-01 1.076527e-03 1.997085e+01 < Transition dipole moment: 0 -> 1 -1.338347e-01 -2.098789e-01 -7.220112e-02 2.591792e-01 -3.401740e-01 -5.334590e-01 -1.835170e-01 6.587680e-01 < Transition dipole moment: 0 -> 2 -3.073315e-02 -4.931483e-02 -1.306584e+00 1.307875e+00 -7.811589e-02 -1.253458e-01 -3.321006e+00 3.324288e+00 < Transition dipole moment: 0 -> 3 1.623619e-01 1.296230e+00 -6.159593e-02 1.307810e+00 4.126827e-01 3.294688e+00 -1.565613e-01 3.324122e+00 < Transition dipole moment: 0 -> 4 -4.553352e-03 -4.976708e-02 -8.569588e-02 9.920323e-02 -1.157347e-02 -1.264953e-01 -2.178173e-01 2.521495e-01 > Transition dipole moment: 0 -> 1 -1.510411e-03 2.557818e-05 -1.522489e-06 1.510628e-03 -3.839082e-03 6.501327e-05 -3.869782e-06 3.839635e-03 > Transition dipole moment: 0 -> 2 -3.299078e-02 5.136419e-04 -2.594205e-04 3.299579e-02 -8.385420e-02 1.305548e-03 -6.593813e-04 8.386696e-02 > Transition dipole moment: 0 -> 3 -1.003596e-02 -9.066497e-05 -4.081428e-03 1.083452e-02 -2.550887e-02 -2.304474e-04 -1.037396e-02 2.753860e-02 > Transition dipole moment: 0 -> 4 -1.107620e+00 1.935274e-02 -4.623576e-03 1.107798e+00 -2.815289e+00 4.918978e-02 -1.175196e-02 2.815743e+00 < Core kinetic: 5.423037e-06 1.475695e-04 < Core repulsion: 2.185245e+01 5.946402e+02 > Core kinetic: 8.344038e-03 2.270546e-01 > Core repulsion: 2.184046e+01 5.943140e+02 < (inc. core rep.): -1.202048e+01 -3.270964e+02 < Total: -1.202047e+01 -3.270963e+02 < Error: -1.536696e-07 -4.181595e-06 > (inc. core rep.): 3.800978e+00 1.034307e+02 > Total: 3.809322e+00 1.036577e+02 > Error: 6.604138e-03 1.797092e-01 < Atom coordinates: 0 C 1.676242e-05 3.778557e-02 -1.088043e-06 8.870290e-06 1.999526e-02 -5.757677e-07 < Atom coordinates: 1 C 2.822855e+00 -2.834036e-02 3.779709e-03 1.493790e+00 -1.499707e-02 2.000136e-03 < Atom coordinates: 2 H -6.614569e-01 1.967454e+00 1.886872e-03 -3.500279e-01 1.041132e+00 9.984898e-04 < Atom coordinates: 3 H -6.956358e-01 -9.835848e-01 -1.738524e+00 -3.681146e-01 -5.204907e-01 -9.199870e-01 < Atom coordinates: 4 H -6.992315e-01 -9.841622e-01 1.703764e+00 -3.700173e-01 -5.207962e-01 9.015933e-01 < Atom coordinates: 5 H 3.499624e+00 9.826550e-01 -1.702080e+00 1.851921e+00 5.199986e-01 -9.007017e-01 < Atom coordinates: 6 H 3.458247e+00 9.902144e-01 1.719655e+00 1.830025e+00 5.239989e-01 9.100022e-01 < Atom coordinates: 7 H 3.514933e+00 -1.965544e+00 1.614483e-07 1.860022e+00 -1.040121e+00 8.543475e-08 > Atom coordinates: 0 C -4.853156e-06 3.780860e-02 -5.327672e-07 -2.568180e-06 2.000745e-02 -2.819283e-07 > Atom coordinates: 1 C 2.822974e+00 -2.835148e-02 3.779358e-03 1.493853e+00 -1.500296e-02 1.999950e-03 > Atom coordinates: 2 H -6.627989e-01 1.969099e+00 1.882302e-03 -3.507381e-01 1.042002e+00 9.960712e-04 > Atom coordinates: 3 H -6.970419e-01 -9.845048e-01 -1.739879e+00 -3.688587e-01 -5.209775e-01 -9.207043e-01 > Atom coordinates: 4 H -7.006570e-01 -9.851020e-01 1.705108e+00 -3.707717e-01 -5.212935e-01 9.023045e-01 > Atom coordinates: 5 H 3.500638e+00 9.840100e-01 -1.704337e+00 1.852458e+00 5.207157e-01 -9.018962e-01 > Atom coordinates: 6 H 3.459207e+00 9.915780e-01 1.721928e+00 1.830533e+00 5.247205e-01 9.112051e-01 > Atom coordinates: 7 H 3.515970e+00 -1.968190e+00 -2.364226e-06 1.860571e+00 -1.041521e+00 -1.251095e-06 < Center of Mass: 1.409688e+00 4.008515e-03 9.965584e-04 7.459748e-01 2.121215e-03 5.273560e-04 > Center of Mass: 1.409688e+00 4.008513e-03 9.965584e-04 7.459748e-01 2.121214e-03 5.273560e-04 < Atom momenta: 0 C 2.130140e-03 -1.137910e-03 -1.383296e-04 1.774911e-01 -9.481486e-02 -1.152614e-02 < Atom momenta: 1 C -2.306380e-03 7.030028e-04 3.263848e-05 -1.921761e-01 5.857679e-02 2.719558e-03 < Atom momenta: 2 H -5.627277e-04 6.426548e-04 -3.039345e-05 -4.688855e-02 5.354837e-02 -2.532495e-03 < Atom momenta: 3 H -2.939305e-04 1.879861e-04 2.612114e-04 -2.449138e-02 1.566369e-02 2.176510e-02 < Atom momenta: 4 H -3.493806e-04 7.705512e-05 -1.358240e-04 -2.911168e-02 6.420516e-03 -1.131735e-02 < Atom momenta: 5 H 4.244584e-04 -2.815192e-05 -3.479471e-05 3.536744e-02 -2.345722e-03 -2.899223e-03 < Atom momenta: 6 H 5.103640e-04 -2.305295e-05 4.378517e-05 4.252541e-02 -1.920857e-03 3.648342e-03 < Atom momenta: 7 H 4.474566e-04 -4.215839e-04 1.706703e-06 3.728373e-02 -3.512793e-02 1.422088e-04 > Atom momenta: 0 C -6.079195e-04 1.790584e-03 -6.725525e-05 -5.065409e-02 1.491981e-01 -5.603956e-03 > Atom momenta: 1 C 1.282588e-02 -7.104528e-04 -1.200790e-05 1.068700e+00 -5.919755e-02 -1.000542e-03 > Atom momenta: 2 H -1.486512e-02 1.816571e-02 -7.903285e-05 -1.238617e+00 1.513634e+00 -6.585308e-03 > Atom momenta: 3 H -1.528160e-02 -9.613508e-03 -1.418011e-02 -1.273319e+00 -8.010329e-01 -1.181539e+00 > Atom momenta: 4 H -1.554326e-02 -9.935848e-03 1.418377e-02 -1.295122e+00 -8.278915e-01 1.181844e+00 > Atom momenta: 5 H 1.123462e-02 1.441246e-02 -2.408922e-02 9.361101e-01 1.200899e+00 -2.007203e+00 > Atom momenta: 6 H 1.074040e-02 1.450917e-02 2.426912e-02 8.949299e-01 1.208957e+00 2.022192e+00 > Atom momenta: 7 H 1.149699e-02 -2.861811e-02 -2.525604e-05 9.579717e-01 -2.384566e+00 -2.104426e-03 < Energy of MO: 0 occ -1.296584e+00 -3.528214e+01 < Energy of MO: 1 occ -8.489785e-01 -2.310207e+01 < Energy of MO: 2 occ -5.677395e-01 -1.544910e+01 < Energy of MO: 3 occ -5.624167e-01 -1.530426e+01 < Energy of MO: 4 occ -4.997374e-01 -1.359866e+01 < Energy of MO: 5 occ -4.380896e-01 -1.192112e+01 < Energy of MO: 6 occ -4.317444e-01 -1.174846e+01 < Energy of MO: 7 unocc 1.407259e-01 3.829378e+00 < Energy of MO: 8 unocc 1.509294e-01 4.107032e+00 < Energy of MO: 9 unocc 1.615426e-01 4.395833e+00 < Energy of MO: 10 unocc 1.659065e-01 4.514583e+00 < Energy of MO: 11 unocc 1.793037e-01 4.879142e+00 < Energy of MO: 12 unocc 1.903706e-01 5.180290e+00 < Energy of MO: 13 unocc 1.963503e-01 5.343007e+00 > Energy of MO: 0 occ -3.521535e+00 -9.582660e+01 > Energy of MO: 1 occ -3.071955e+00 -8.359281e+01 > Energy of MO: 2 occ -2.772591e+00 -7.544664e+01 > Energy of MO: 3 occ -2.770736e+00 -7.539616e+01 > Energy of MO: 4 occ -2.676409e+00 -7.282937e+01 > Energy of MO: 5 occ -2.611119e+00 -7.105272e+01 > Energy of MO: 6 occ -2.550735e+00 -6.940958e+01 > Energy of MO: 7 unocc -2.487628e+00 -6.769236e+01 > Energy of MO: 8 unocc -2.453451e+00 -6.676234e+01 > Energy of MO: 9 unocc -2.451525e+00 -6.670992e+01 > Energy of MO: 10 unocc -2.399856e+00 -6.530393e+01 > Energy of MO: 11 unocc -2.050079e+00 -5.578595e+01 > Energy of MO: 12 unocc -1.981554e+00 -5.392127e+01 > Energy of MO: 13 unocc -1.962461e+00 -5.340172e+01 < Electronic energy(SCF): -1.229907e+01 -3.346775e+02 > Electronic energy(SCF): 3.834610e+00 1.043459e+02 < Core repulsion energy: 2.185232e+01 5.946368e+02 > Core repulsion energy: 2.182539e+01 5.939037e+02 < Total Dipole moment(SCF): -1.959213e-02 -3.367418e-02 -1.467523e-02 4.163129e-02 -4.979823e-02 -8.559124e-02 -3.730072e-02 1.058162e-01 > Total Dipole moment(SCF): 6.762035e+00 -1.684918e-01 -1.803368e-02 6.764158e+00 1.718738e+01 -4.282635e-01 -4.583705e-02 1.719278e+01 < Electronic Dipole moment(SCF): 8.070074e-03 -2.239958e-02 -5.456485e-04 2.381523e-02 2.051209e-02 -5.693406e-02 -1.386900e-03 6.053228e-02 > Electronic Dipole moment(SCF): 6.791435e+00 -1.570048e-01 -3.900402e-03 6.793251e+00 1.726211e+01 -3.990664e-01 -9.913835e-03 1.726672e+01 < Core Dipole moment: -2.766220e-02 -1.127460e-02 -1.412958e-02 3.304480e-02 -7.031031e-02 -2.865718e-02 -3.591382e-02 8.399153e-02 > Core Dipole moment: -2.940000e-02 -1.148702e-02 -1.413328e-02 3.458412e-02 -7.472736e-02 -2.919710e-02 -3.592321e-02 8.790407e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.698846e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.685555e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.257870e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.740912e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.819945e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.837970e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.849120e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.338194e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -7.686966e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.549068e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 > > Davidson iter=11 > Dimension of the expansion vectors reaches to the dimension of the CIS-matrix. > Hence, we go to the Direct-CIS. > ====== DONE: Davidson-CIS ===== < Davidson for PM3/PDDG-CIS met convergence criterion(^^b > ====== START: Direct-CIS ===== < ====== DONE: Davidson-CIS ===== > ====== DONE: Direct-CIS ===== < Excitation energies: 1 2.785916e-01 7.580925e+00 -6.391677e-01 (6 -> 9) < Excitation energies: 2 2.791859e-01 7.597095e+00 9.099807e-01 (6 -> 7) < Excitation energies: 3 2.837410e-01 7.721046e+00 9.016895e-01 (5 -> 7) < Excitation energies: 4 2.901064e-01 7.894259e+00 8.681946e-01 (6 -> 8) > Excitation energies: 1 -5.232211e-02 -1.423768e+00 1.328888e-03 (6 -> 7) > Excitation energies: 2 -3.410532e-02 -9.280605e-01 2.954476e-02 (6 -> 7) > Excitation energies: 3 -1.934667e-02 -5.264539e-01 2.952319e-02 (6 -> 8) > Excitation energies: 4 2.695223e-02 7.334134e-01 9.776368e-01 (6 -> 7) < Total dipole moment: 0 -1.959213e-02 -3.367418e-02 -1.467523e-02 4.163129e-02 -4.979823e-02 -8.559124e-02 -3.730072e-02 1.058162e-01 < Total dipole moment: 1 -1.958815e-02 -2.156835e-02 3.898639e-03 2.939539e-02 -4.978813e-02 -5.482129e-02 9.909353e-03 7.471564e-02 < Total dipole moment: 2 -7.365218e-03 -3.598727e-02 -1.058441e-02 3.822774e-02 -1.872052e-02 -9.147053e-02 -2.690290e-02 9.716523e-02 < Total dipole moment: 3 -6.823244e-02 -3.940785e-02 -2.061959e-02 8.144821e-02 -1.734296e-01 -1.001648e-01 -5.240978e-02 2.070207e-01 < Total dipole moment: 4 4.241742e-02 -6.011104e-02 -3.950477e-02 8.350570e-02 1.078144e-01 -1.527870e-01 -1.004111e-01 2.122504e-01 > Total dipole moment: 0 6.762035e+00 -1.684918e-01 -1.803368e-02 6.764158e+00 1.718738e+01 -4.282635e-01 -4.583705e-02 1.719278e+01 > Total dipole moment: 1 6.762037e+00 -1.684918e-01 -1.803367e-02 6.764160e+00 1.718739e+01 -4.282636e-01 -4.583703e-02 1.719278e+01 > Total dipole moment: 2 6.763026e+00 -1.685040e-01 -1.802979e-02 6.765149e+00 1.718990e+01 -4.282946e-01 -4.582717e-02 1.719530e+01 > Total dipole moment: 3 6.763145e+00 -1.685213e-01 -1.803979e-02 6.765269e+00 1.719020e+01 -4.283384e-01 -4.585258e-02 1.719560e+01 > Total dipole moment: 4 7.843588e+00 -1.818184e-01 -1.376082e-02 7.845707e+00 1.993642e+01 -4.621363e-01 -3.497651e-02 1.994180e+01 < Electronic dipole moment: 0 8.070074e-03 -2.239958e-02 -5.456485e-04 2.381523e-02 2.051209e-02 -5.693406e-02 -1.386900e-03 6.053228e-02 < Electronic dipole moment: 1 8.074046e-03 -1.029375e-02 1.802822e-02 2.227484e-02 2.052218e-02 -2.616411e-02 4.582317e-02 5.661699e-02 < Electronic dipole moment: 2 2.029698e-02 -2.471267e-02 3.545170e-03 3.217533e-02 5.158979e-02 -6.281336e-02 9.010924e-03 8.178155e-02 < Electronic dipole moment: 3 -4.057024e-02 -2.813325e-02 -6.490009e-03 4.979502e-02 -1.031193e-01 -7.150760e-02 -1.649596e-02 1.265663e-01 < Electronic dipole moment: 4 7.007962e-02 -4.883644e-02 -2.537519e-02 8.910697e-02 1.781247e-01 -1.241299e-01 -6.449731e-02 2.264874e-01 > Electronic dipole moment: 0 6.791435e+00 -1.570048e-01 -3.900402e-03 6.793251e+00 1.726211e+01 -3.990664e-01 -9.913835e-03 1.726672e+01 > Electronic dipole moment: 1 6.791437e+00 -1.570048e-01 -3.900394e-03 6.793253e+00 1.726212e+01 -3.990665e-01 -9.913814e-03 1.726673e+01 > Electronic dipole moment: 2 6.792426e+00 -1.570170e-01 -3.896515e-03 6.794242e+00 1.726463e+01 -3.990975e-01 -9.903955e-03 1.726924e+01 > Electronic dipole moment: 3 6.792545e+00 -1.570342e-01 -3.906514e-03 6.794361e+00 1.726493e+01 -3.991413e-01 -9.929371e-03 1.726955e+01 > Electronic dipole moment: 4 7.872988e+00 -1.703313e-01 3.724618e-04 7.874830e+00 2.001114e+01 -4.329392e-01 9.467036e-04 2.001583e+01 < Transition dipole moment: 0 -> 1 -1.340353e-01 -2.095581e-01 -7.183812e-02 2.589223e-01 -3.406837e-01 -5.326436e-01 -1.825943e-01 6.581150e-01 < Transition dipole moment: 0 -> 2 -3.072466e-02 -4.936006e-02 -1.306616e+00 1.307909e+00 -7.809430e-02 -1.254608e-01 -3.321088e+00 3.324374e+00 < Transition dipole moment: 0 -> 3 1.621862e-01 1.296341e+00 -6.155721e-02 1.307896e+00 4.122363e-01 3.294970e+00 -1.564629e-01 3.324342e+00 < Transition dipole moment: 0 -> 4 -4.549619e-03 -4.972462e-02 -8.562463e-02 9.912020e-02 -1.156398e-02 -1.263874e-01 -2.176361e-01 2.519385e-01 > Transition dipole moment: 0 -> 1 -1.501553e-03 2.550140e-05 -1.467463e-06 1.501770e-03 -3.816568e-03 6.481811e-05 -3.729920e-06 3.817120e-03 > Transition dipole moment: 0 -> 2 -3.334207e-02 5.207392e-04 -2.593133e-04 3.334714e-02 -8.474710e-02 1.323587e-03 -6.591087e-04 8.476000e-02 > Transition dipole moment: 0 -> 3 -9.937350e-03 -9.367936e-05 -4.215981e-03 1.079510e-02 -2.525823e-02 -2.381092e-04 -1.071596e-02 2.743841e-02 > Transition dipole moment: 0 -> 4 -1.105008e+00 1.935695e-02 -4.559669e-03 1.105187e+00 -2.808650e+00 4.920046e-02 -1.158953e-02 2.809105e+00 < Core kinetic: 1.219377e-05 3.318121e-04 < Core repulsion: 2.185232e+01 5.946368e+02 > Core kinetic: 1.874187e-02 5.099963e-01 > Core repulsion: 2.182539e+01 5.939037e+02 < (inc. core rep.): -1.202048e+01 -3.270966e+02 < Total: -1.202047e+01 -3.270963e+02 < Error: -1.159960e-07 -3.156437e-06 > (inc. core rep.): 3.782288e+00 1.029221e+02 > Total: 3.801030e+00 1.034321e+02 > Error: 1.489568e-02 4.053354e-01 < Atom coordinates: 0 C 3.771196e-05 3.777438e-02 -2.448795e-06 1.995631e-05 1.998934e-02 -1.295847e-06 < Atom coordinates: 1 C 2.822832e+00 -2.833345e-02 3.780030e-03 1.493778e+00 -1.499341e-02 2.000306e-03 < Atom coordinates: 2 H -6.615229e-01 1.967530e+00 1.883311e-03 -3.500628e-01 1.041172e+00 9.966052e-04 < Atom coordinates: 3 H -6.956702e-01 -9.835628e-01 -1.738493e+00 -3.681328e-01 -5.204790e-01 -9.199708e-01 < Atom coordinates: 4 H -6.992724e-01 -9.841531e-01 1.703748e+00 -3.700390e-01 -5.207914e-01 9.015848e-01 < Atom coordinates: 5 H 3.499673e+00 9.826517e-01 -1.702084e+00 1.851947e+00 5.199969e-01 -9.007039e-01 < Atom coordinates: 6 H 3.458307e+00 9.902116e-01 1.719660e+00 1.830057e+00 5.239974e-01 9.100049e-01 < Atom coordinates: 7 H 3.514985e+00 -1.965593e+00 3.606960e-07 1.860050e+00 -1.040147e+00 1.908721e-07 > Atom coordinates: 0 C -1.078857e-05 3.782622e-02 -1.191972e-06 -5.709068e-06 2.001677e-02 -6.307646e-07 > Atom coordinates: 1 C 2.823100e+00 -2.835847e-02 3.779240e-03 1.493920e+00 -1.500666e-02 1.999888e-03 > Atom coordinates: 2 H -6.645414e-01 1.971228e+00 1.873043e-03 -3.516602e-01 1.043129e+00 9.911715e-04 > Atom coordinates: 3 H -6.988333e-01 -9.856315e-01 -1.741541e+00 -3.698067e-01 -5.215737e-01 -9.215838e-01 > Atom coordinates: 4 H -7.024790e-01 -9.862664e-01 1.706771e+00 -3.717359e-01 -5.219097e-01 9.031842e-01 > Atom coordinates: 5 H 3.501955e+00 9.856994e-01 -1.707160e+00 1.853155e+00 5.216096e-01 -9.033904e-01 > Atom coordinates: 6 H 3.460466e+00 9.932787e-01 1.724773e+00 1.831200e+00 5.256204e-01 9.127104e-01 > Atom coordinates: 7 H 3.517317e+00 -1.971544e+00 -5.328067e-06 1.861284e+00 -1.043296e+00 -2.819491e-06 < Center of Mass: 1.409688e+00 4.008515e-03 9.965585e-04 7.459748e-01 2.121215e-03 5.273561e-04 > Center of Mass: 1.409688e+00 4.008511e-03 9.965585e-04 7.459748e-01 2.121213e-03 5.273560e-04 < Atom momenta: 0 C 3.194645e-03 -1.706087e-03 -2.076106e-04 2.661896e-01 -1.421574e-01 -1.729888e-02 < Atom momenta: 1 C -3.458994e-03 1.054061e-03 4.899030e-05 -2.882162e-01 8.782827e-02 4.082053e-03 < Atom momenta: 2 H -8.438008e-04 9.632759e-04 -4.550889e-05 -7.030859e-02 8.026370e-02 -3.791969e-03 < Atom momenta: 3 H -4.407284e-04 2.819904e-04 3.918512e-04 -3.672311e-02 2.349648e-02 3.265048e-02 < Atom momenta: 4 H -5.240715e-04 1.155952e-04 -2.036044e-04 -4.366757e-02 9.631814e-03 -1.696507e-02 < Atom momenta: 5 H 6.366433e-04 -4.227927e-05 -5.214901e-05 5.304746e-02 -3.522865e-03 -4.345248e-03 < Atom momenta: 6 H 7.652963e-04 -3.466719e-05 6.550717e-05 6.376731e-02 -2.888598e-03 5.458299e-03 < Atom momenta: 7 H 6.710104e-04 -6.318894e-04 2.524251e-06 5.591106e-02 -5.265136e-02 2.103299e-04 > Atom momenta: 0 C -8.896188e-04 2.688802e-03 -9.979654e-05 -7.412632e-02 2.240409e-01 -8.315416e-03 > Atom momenta: 1 C 1.922872e-02 -1.066767e-03 -1.806169e-05 1.602208e+00 -8.888694e-02 -1.504967e-03 > Atom momenta: 2 H -2.228439e-02 2.721084e-02 -1.182069e-04 -1.856817e+00 2.267308e+00 -9.849432e-03 > Atom momenta: 3 H -2.291082e-02 -1.440397e-02 -2.124372e-02 -1.909014e+00 -1.200192e+00 -1.770105e+00 > Atom momenta: 4 H -2.330281e-02 -1.488605e-02 2.124809e-02 -1.941676e+00 -1.240360e+00 1.770469e+00 > Atom momenta: 5 H 1.683574e-02 2.160241e-02 -3.610647e-02 1.402816e+00 1.799992e+00 -3.008524e+00 > Atom momenta: 6 H 1.609499e-02 2.174759e-02 3.637618e-02 1.341094e+00 1.812090e+00 3.030998e+00 > Atom momenta: 7 H 1.722819e-02 -4.289286e-02 -3.800950e-05 1.435516e+00 -3.573991e+00 -3.167092e-03 < Energy of MO: 0 occ -1.296572e+00 -3.528180e+01 < Energy of MO: 1 occ -8.489727e-01 -2.310191e+01 < Energy of MO: 2 occ -5.677289e-01 -1.544881e+01 < Energy of MO: 3 occ -5.624137e-01 -1.530418e+01 < Energy of MO: 4 occ -4.997497e-01 -1.359899e+01 < Energy of MO: 5 occ -4.380773e-01 -1.192079e+01 < Energy of MO: 6 occ -4.317393e-01 -1.174832e+01 < Energy of MO: 7 unocc 1.407236e-01 3.829314e+00 < Energy of MO: 8 unocc 1.509300e-01 4.107047e+00 < Energy of MO: 9 unocc 1.615397e-01 4.395755e+00 < Energy of MO: 10 unocc 1.658977e-01 4.514342e+00 < Energy of MO: 11 unocc 1.793072e-01 4.879236e+00 < Energy of MO: 12 unocc 1.903717e-01 5.180319e+00 < Energy of MO: 13 unocc 1.963417e-01 5.342773e+00 > Energy of MO: 0 occ -3.517206e+00 -9.570881e+01 > Energy of MO: 1 occ -3.068685e+00 -8.350383e+01 > Energy of MO: 2 occ -2.769616e+00 -7.536570e+01 > Energy of MO: 3 occ -2.767767e+00 -7.531538e+01 > Energy of MO: 4 occ -2.673369e+00 -7.274665e+01 > Energy of MO: 5 occ -2.608018e+00 -7.096834e+01 > Energy of MO: 6 occ -2.547862e+00 -6.933141e+01 > Energy of MO: 7 unocc -2.484944e+00 -6.761931e+01 > Energy of MO: 8 unocc -2.450481e+00 -6.668153e+01 > Energy of MO: 9 unocc -2.448559e+00 -6.662921e+01 > Energy of MO: 10 unocc -2.396637e+00 -6.521633e+01 > Energy of MO: 11 unocc -2.046644e+00 -5.569245e+01 > Energy of MO: 12 unocc -1.978164e+00 -5.382902e+01 > Energy of MO: 13 unocc -1.958989e+00 -5.330724e+01 < Electronic energy(SCF): -1.229908e+01 -3.346776e+02 > Electronic energy(SCF): 3.808315e+00 1.036304e+02 < Core repulsion energy: 2.185214e+01 5.946319e+02 > Core repulsion energy: 2.180434e+01 5.933311e+02 < Total Dipole moment(SCF): -1.954015e-02 -3.361142e-02 -1.465172e-02 4.154778e-02 -4.966612e-02 -8.543172e-02 -3.724097e-02 1.056039e-01 > Total Dipole moment(SCF): 6.777502e+00 -1.690878e-01 -1.807737e-02 6.779635e+00 1.722669e+01 -4.297785e-01 -4.594811e-02 1.723212e+01 < Electronic Dipole moment(SCF): 8.102831e-03 -2.238421e-02 -5.336746e-04 2.381163e-02 2.059535e-02 -5.689500e-02 -1.356466e-03 6.052313e-02 > Electronic Dipole moment(SCF): 6.808235e+00 -1.574828e-01 -3.952630e-03 6.810058e+00 1.730481e+01 -4.002814e-01 -1.004659e-02 1.730944e+01 < Core Dipole moment: -2.764298e-02 -1.122720e-02 -1.411805e-02 3.300763e-02 -7.026146e-02 -2.853671e-02 -3.588450e-02 8.389705e-02 > Core Dipole moment: -3.073381e-02 -1.160502e-02 -1.412474e-02 3.575964e-02 -7.811757e-02 -2.949703e-02 -3.590153e-02 9.089197e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.698763e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.685468e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.257620e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.740639e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.819700e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.837691e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.848852e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.337816e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -7.765887e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.551649e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 > > Davidson iter=11 > Dimension of the expansion vectors reaches to the dimension of the CIS-matrix. > Hence, we go to the Direct-CIS. > ====== DONE: Davidson-CIS ===== < Davidson for PM3/PDDG-CIS met convergence criterion(^^b > ====== START: Direct-CIS ===== < ====== DONE: Davidson-CIS ===== > ====== DONE: Direct-CIS ===== < Excitation energies: 1 2.785864e-01 7.580782e+00 -6.391395e-01 (6 -> 9) < Excitation energies: 2 2.791813e-01 7.596971e+00 9.099770e-01 (6 -> 7) < Excitation energies: 3 2.837315e-01 7.720788e+00 9.017335e-01 (5 -> 7) < Excitation energies: 4 2.901042e-01 7.894201e+00 8.681945e-01 (6 -> 8) > Excitation energies: 1 -5.219240e-02 -1.420239e+00 1.322736e-03 (6 -> 7) > Excitation energies: 2 -3.360618e-02 -9.144780e-01 3.009666e-02 (6 -> 7) > Excitation energies: 3 -1.967418e-02 -5.353660e-01 3.112874e-02 (6 -> 8) > Excitation energies: 4 2.669214e-02 7.263360e-01 9.777908e-01 (6 -> 7) < Total dipole moment: 0 -1.954015e-02 -3.361142e-02 -1.465172e-02 4.154778e-02 -4.966612e-02 -8.543172e-02 -3.724097e-02 1.056039e-01 < Total dipole moment: 1 -1.954157e-02 -2.151432e-02 3.891713e-03 2.932379e-02 -4.966973e-02 -5.468397e-02 9.891750e-03 7.453365e-02 < Total dipole moment: 2 -7.293269e-03 -3.591358e-02 -1.055962e-02 3.813768e-02 -1.853764e-02 -9.128324e-02 -2.683989e-02 9.693634e-02 < Total dipole moment: 3 -6.809853e-02 -3.933995e-02 -2.058071e-02 8.129334e-02 -1.730892e-01 -9.999220e-02 -5.231097e-02 2.066271e-01 < Total dipole moment: 4 4.241846e-02 -6.000851e-02 -3.944121e-02 8.340238e-02 1.078170e-01 -1.525265e-01 -1.002496e-01 2.119877e-01 > Total dipole moment: 0 6.777502e+00 -1.690878e-01 -1.807737e-02 6.779635e+00 1.722669e+01 -4.297785e-01 -4.594811e-02 1.723212e+01 > Total dipole moment: 1 6.777504e+00 -1.690878e-01 -1.807737e-02 6.779637e+00 1.722670e+01 -4.297785e-01 -4.594809e-02 1.723212e+01 > Total dipole moment: 2 6.778537e+00 -1.691008e-01 -1.807335e-02 6.780670e+00 1.722933e+01 -4.298115e-01 -4.593789e-02 1.723475e+01 > Total dipole moment: 3 6.778727e+00 -1.691206e-01 -1.808424e-02 6.780861e+00 1.722981e+01 -4.298617e-01 -4.596556e-02 1.723523e+01 > Total dipole moment: 4 7.867012e+00 -1.827354e-01 -1.381596e-02 7.869146e+00 1.999595e+01 -4.644672e-01 -3.511668e-02 2.000138e+01 < Electronic dipole moment: 0 8.102831e-03 -2.238421e-02 -5.336746e-04 2.381163e-02 2.059535e-02 -5.689500e-02 -1.356466e-03 6.052313e-02 < Electronic dipole moment: 1 8.101410e-03 -1.028712e-02 1.800976e-02 2.226677e-02 2.059173e-02 -2.614726e-02 4.577625e-02 5.659650e-02 < Electronic dipole moment: 2 2.034971e-02 -2.468638e-02 3.558423e-03 3.218991e-02 5.172382e-02 -6.274653e-02 9.044612e-03 8.181861e-02 < Electronic dipole moment: 3 -4.045555e-02 -2.811275e-02 -6.462667e-03 4.968646e-02 -1.028278e-01 -7.145549e-02 -1.642646e-02 1.262904e-01 < Electronic dipole moment: 4 7.006144e-02 -4.878131e-02 -2.532316e-02 8.904765e-02 1.780785e-01 -1.239897e-01 -6.436507e-02 2.263366e-01 > Electronic dipole moment: 0 6.808235e+00 -1.574828e-01 -3.952630e-03 6.810058e+00 1.730481e+01 -4.002814e-01 -1.004659e-02 1.730944e+01 > Electronic dipole moment: 1 6.808237e+00 -1.574828e-01 -3.952623e-03 6.810060e+00 1.730482e+01 -4.002815e-01 -1.004657e-02 1.730945e+01 > Electronic dipole moment: 2 6.809271e+00 -1.574958e-01 -3.948609e-03 6.811093e+00 1.730744e+01 -4.003145e-01 -1.003637e-02 1.731208e+01 > Electronic dipole moment: 3 6.809461e+00 -1.575155e-01 -3.959495e-03 6.811284e+00 1.730793e+01 -4.003646e-01 -1.006404e-02 1.731256e+01 > Electronic dipole moment: 4 7.897746e+00 -1.711304e-01 3.087831e-04 7.899600e+00 2.007407e+01 -4.349702e-01 7.848484e-04 2.007878e+01 < Transition dipole moment: 0 -> 1 -1.343122e-01 -2.091090e-01 -7.132938e-02 2.585618e-01 -3.413875e-01 -5.315022e-01 -1.813012e-01 6.571987e-01 < Transition dipole moment: 0 -> 2 -3.071364e-02 -4.942324e-02 -1.306661e+00 1.307956e+00 -7.806631e-02 -1.256214e-01 -3.321203e+00 3.324494e+00 < Transition dipole moment: 0 -> 3 1.619430e-01 1.296496e+00 -6.150325e-02 1.308018e+00 4.116181e-01 3.295365e+00 -1.563257e-01 3.324650e+00 < Transition dipole moment: 0 -> 4 -4.544408e-03 -4.966529e-02 -8.552528e-02 9.900437e-02 -1.155073e-02 -1.262366e-01 -2.173836e-01 2.516441e-01 > Transition dipole moment: 0 -> 1 -1.489297e-03 2.539434e-05 -1.394295e-06 1.489515e-03 -3.785417e-03 6.454600e-05 -3.543945e-06 3.785969e-03 > Transition dipole moment: 0 -> 2 -3.384410e-02 5.309104e-04 -2.592001e-04 3.384925e-02 -8.602313e-02 1.349440e-03 -6.588212e-04 8.603623e-02 > Transition dipole moment: 0 -> 3 -9.797957e-03 -9.761571e-05 -4.396433e-03 1.073956e-02 -2.490393e-02 -2.481144e-04 -1.117462e-02 2.729724e-02 > Transition dipole moment: 0 -> 4 -1.101258e+00 1.936027e-02 -4.472384e-03 1.101438e+00 -2.799120e+00 4.920890e-02 -1.136767e-02 2.799576e+00 < Core kinetic: 2.165783e-05 5.893441e-04 < Core repulsion: 2.185214e+01 5.946319e+02 > Core kinetic: 3.323918e-02 9.044915e-01 > Core repulsion: 2.180434e+01 5.933311e+02 < (inc. core rep.): -1.202049e+01 -3.270969e+02 < Total: -1.202047e+01 -3.270963e+02 < Error: -1.324459e-07 -3.604065e-06 > (inc. core rep.): 3.756123e+00 1.022101e+02 > Total: 3.789362e+00 1.031146e+02 > Error: 2.656410e-02 7.228518e-01 < Atom coordinates: 0 C 6.703516e-05 3.775872e-02 -4.355121e-06 3.547348e-05 1.998105e-02 -2.304631e-06 < Atom coordinates: 1 C 2.822800e+00 -2.832377e-02 3.780480e-03 1.493762e+00 -1.498829e-02 2.000544e-03 < Atom coordinates: 2 H -6.616152e-01 1.967635e+00 1.878336e-03 -3.501117e-01 1.041228e+00 9.939723e-04 < Atom coordinates: 3 H -6.957185e-01 -9.835319e-01 -1.738450e+00 -3.681583e-01 -5.204627e-01 -9.199481e-01 < Atom coordinates: 4 H -6.993298e-01 -9.841405e-01 1.703726e+00 -3.700694e-01 -5.207847e-01 9.015730e-01 < Atom coordinates: 5 H 3.499743e+00 9.826470e-01 -1.702089e+00 1.851984e+00 5.199944e-01 -9.007069e-01 < Atom coordinates: 6 H 3.458390e+00 9.902078e-01 1.719667e+00 1.830101e+00 5.239954e-01 9.100087e-01 < Atom coordinates: 7 H 3.515059e+00 -1.965662e+00 6.349627e-07 1.860089e+00 -1.040184e+00 3.360078e-07 > Atom coordinates: 0 C -1.885270e-05 3.785092e-02 -2.103222e-06 -9.976419e-06 2.002984e-02 -1.112977e-06 > Atom coordinates: 1 C 2.823276e+00 -2.836827e-02 3.779074e-03 1.494014e+00 -1.501184e-02 1.999800e-03 > Atom coordinates: 2 H -6.669791e-01 1.974204e+00 1.860128e-03 -3.529502e-01 1.044703e+00 9.843372e-04 > Atom coordinates: 3 H -7.013397e-01 -9.872067e-01 -1.743864e+00 -3.711330e-01 -5.224073e-01 -9.228131e-01 > Atom coordinates: 4 H -7.050283e-01 -9.878944e-01 1.709094e+00 -3.730849e-01 -5.227712e-01 9.044138e-01 > Atom coordinates: 5 H 3.503796e+00 9.880623e-01 -1.711110e+00 1.854129e+00 5.228601e-01 -9.054803e-01 > Atom coordinates: 6 H 3.462226e+00 9.956575e-01 1.728752e+00 1.832131e+00 5.268793e-01 9.148160e-01 > Atom coordinates: 7 H 3.519201e+00 -1.976236e+00 -9.494280e-06 1.862281e+00 -1.045779e+00 -5.024156e-06 < Center of Mass: 1.409688e+00 4.008516e-03 9.965587e-04 7.459748e-01 2.121215e-03 5.273562e-04 > Center of Mass: 1.409688e+00 4.008509e-03 9.965586e-04 7.459748e-01 2.121212e-03 5.273561e-04 < Atom momenta: 0 C 4.258478e-03 -2.273332e-03 -2.770292e-04 3.548321e-01 -1.894224e-01 -2.308309e-02 < Atom momenta: 1 C -4.610924e-03 1.404590e-03 6.538062e-05 -3.841992e-01 1.170356e-01 5.447754e-03 < Atom momenta: 2 H -1.124525e-03 1.283050e-03 -6.052734e-05 -9.369960e-02 1.069085e-01 -5.043361e-03 < Atom momenta: 3 H -5.873276e-04 3.760082e-04 5.225300e-04 -4.893830e-02 3.133039e-02 4.353912e-02 < Atom momenta: 4 H -6.987637e-04 1.541510e-04 -2.712274e-04 -5.822357e-02 1.284443e-02 -2.259967e-02 < Atom momenta: 5 H 8.487758e-04 -5.646865e-05 -6.945111e-05 7.072313e-02 -4.705176e-03 -5.786923e-03 < Atom momenta: 6 H 1.019932e-03 -4.638685e-05 8.702515e-05 8.498450e-02 -3.865124e-03 7.251257e-03 < Atom momenta: 7 H 8.943551e-04 -8.416114e-04 3.299320e-06 7.452096e-02 -7.012616e-02 2.749115e-04 > Atom momenta: 0 C -1.144441e-03 3.590471e-03 -1.311420e-04 -9.535906e-02 2.991713e-01 -1.092724e-02 > Atom momenta: 1 C 2.561906e-02 -1.424356e-03 -2.418085e-05 2.134674e+00 -1.186826e-01 -2.014838e-03 > Atom momenta: 2 H -2.968774e-02 3.621100e-02 -1.569008e-04 -2.473692e+00 3.017234e+00 -1.307355e-02 > Atom momenta: 3 H -3.052617e-02 -1.917501e-02 -2.827576e-02 -2.543553e+00 -1.597732e+00 -2.356041e+00 > Atom momenta: 4 H -3.104791e-02 -1.981507e-02 2.827953e-02 -2.587026e+00 -1.651065e+00 2.356355e+00 > Atom momenta: 5 H 2.241753e-02 2.877302e-02 -4.809123e-02 1.867911e+00 2.397474e+00 -4.007139e+00 > Atom momenta: 6 H 2.143093e-02 2.896684e-02 4.845061e-02 1.785704e+00 2.413624e+00 4.037083e+00 > Atom momenta: 7 H 2.293875e-02 -5.712690e-02 -5.092001e-05 1.911341e+00 -4.760024e+00 -4.242843e-03 < Energy of MO: 0 occ -1.296556e+00 -3.528138e+01 < Energy of MO: 1 occ -8.489653e-01 -2.310171e+01 < Energy of MO: 2 occ -5.677154e-01 -1.544845e+01 < Energy of MO: 3 occ -5.624098e-01 -1.530407e+01 < Energy of MO: 4 occ -4.997655e-01 -1.359942e+01 < Energy of MO: 5 occ -4.380615e-01 -1.192036e+01 < Energy of MO: 6 occ -4.317328e-01 -1.174814e+01 < Energy of MO: 7 unocc 1.407206e-01 3.829233e+00 < Energy of MO: 8 unocc 1.509307e-01 4.107066e+00 < Energy of MO: 9 unocc 1.615360e-01 4.395655e+00 < Energy of MO: 10 unocc 1.658863e-01 4.514033e+00 < Energy of MO: 11 unocc 1.793117e-01 4.879357e+00 < Energy of MO: 12 unocc 1.903730e-01 5.180355e+00 < Energy of MO: 13 unocc 1.963307e-01 5.342474e+00 > Energy of MO: 0 occ -3.511643e+00 -9.555743e+01 > Energy of MO: 1 occ -3.064476e+00 -8.338930e+01 > Energy of MO: 2 occ -2.765786e+00 -7.526147e+01 > Energy of MO: 3 occ -2.763945e+00 -7.521137e+01 > Energy of MO: 4 occ -2.669457e+00 -7.264021e+01 > Energy of MO: 5 occ -2.604021e+00 -7.085958e+01 > Energy of MO: 6 occ -2.544164e+00 -6.923078e+01 > Energy of MO: 7 unocc -2.481485e+00 -6.752520e+01 > Energy of MO: 8 unocc -2.446660e+00 -6.657755e+01 > Energy of MO: 9 unocc -2.444742e+00 -6.652535e+01 > Energy of MO: 10 unocc -2.392490e+00 -6.510348e+01 > Energy of MO: 11 unocc -2.042223e+00 -5.557217e+01 > Energy of MO: 12 unocc -1.973804e+00 -5.371037e+01 > Energy of MO: 13 unocc -1.954525e+00 -5.318577e+01 < Electronic energy(SCF): -1.229908e+01 -3.346778e+02 > Electronic energy(SCF): 3.774511e+00 1.027105e+02 < Core repulsion energy: 2.185192e+01 5.946256e+02 > Core repulsion energy: 2.177739e+01 5.925978e+02 < Total Dipole moment(SCF): -1.947338e-02 -3.353082e-02 -1.462152e-02 4.144052e-02 -4.949641e-02 -8.522686e-02 -3.716419e-02 1.053313e-01 > Total Dipole moment(SCF): 6.797385e+00 -1.698553e-01 -1.813656e-02 6.799531e+00 1.727723e+01 -4.317292e-01 -4.609855e-02 1.728269e+01 < Electronic Dipole moment(SCF): 8.144891e-03 -2.236450e-02 -5.183139e-04 2.380712e-02 2.070225e-02 -5.684490e-02 -1.317423e-03 6.051167e-02 > Electronic Dipole moment(SCF): 6.829835e+00 -1.580983e-01 -4.022644e-03 6.831666e+00 1.735971e+01 -4.018459e-01 -1.022454e-02 1.736437e+01 < Core Dipole moment: -2.761827e-02 -1.116632e-02 -1.410320e-02 3.295991e-02 -7.019866e-02 -2.838196e-02 -3.584677e-02 8.377576e-02 > Core Dipole moment: -3.245051e-02 -1.175701e-02 -1.411392e-02 3.728895e-02 -8.248099e-02 -2.988334e-02 -3.587401e-02 9.477907e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.698655e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.685358e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.257290e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.740284e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.819381e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.837335e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.848509e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.337331e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -7.867626e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.554953e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 > > Davidson iter=11 > Dimension of the expansion vectors reaches to the dimension of the CIS-matrix. > Hence, we go to the Direct-CIS. > ====== DONE: Davidson-CIS ===== < Davidson for PM3/PDDG-CIS met convergence criterion(^^b > ====== START: Direct-CIS ===== < ====== DONE: Davidson-CIS ===== > ====== DONE: Direct-CIS ===== < Excitation energies: 1 2.785796e-01 7.580597e+00 -6.391030e-01 (6 -> 9) < Excitation energies: 2 2.791754e-01 7.596811e+00 9.099720e-01 (6 -> 7) < Excitation energies: 3 2.837193e-01 7.720457e+00 9.017899e-01 (5 -> 7) < Excitation energies: 4 2.901015e-01 7.894126e+00 8.681942e-01 (6 -> 8) > Excitation energies: 1 -5.202648e-02 -1.415724e+00 1.313905e-03 (6 -> 7) > Excitation energies: 2 -3.295390e-02 -8.967284e-01 3.083213e-02 (6 -> 7) > Excitation energies: 3 -2.009424e-02 -5.467964e-01 3.314834e-02 (6 -> 8) > Excitation energies: 4 2.635617e-02 7.171935e-01 9.779867e-01 (6 -> 7) < Total dipole moment: 0 -1.947338e-02 -3.353082e-02 -1.462152e-02 4.144052e-02 -4.949641e-02 -8.522686e-02 -3.716419e-02 1.053313e-01 < Total dipole moment: 1 -1.948176e-02 -2.144508e-02 3.882773e-03 2.923194e-02 -4.951769e-02 -5.450797e-02 9.869026e-03 7.430019e-02 < Total dipole moment: 2 -7.201019e-03 -3.581897e-02 -1.052780e-02 3.802220e-02 -1.830317e-02 -9.104277e-02 -2.675900e-02 9.664282e-02 < Total dipole moment: 3 -6.792659e-02 -3.925285e-02 -2.053077e-02 8.109451e-02 -1.726522e-01 -9.977081e-02 -5.218402e-02 2.061217e-01 < Total dipole moment: 4 4.241970e-02 -5.987662e-02 -3.935951e-02 8.326951e-02 1.078202e-01 -1.521912e-01 -1.000419e-01 2.116500e-01 > Total dipole moment: 0 6.797385e+00 -1.698553e-01 -1.813656e-02 6.799531e+00 1.727723e+01 -4.317292e-01 -4.609855e-02 1.728269e+01 > Total dipole moment: 1 6.797387e+00 -1.698553e-01 -1.813655e-02 6.799533e+00 1.727724e+01 -4.317293e-01 -4.609853e-02 1.728269e+01 > Total dipole moment: 2 6.798481e+00 -1.698693e-01 -1.813236e-02 6.800627e+00 1.728002e+01 -4.317649e-01 -4.608787e-02 1.728547e+01 > Total dipole moment: 3 6.798766e+00 -1.698924e-01 -1.814443e-02 6.800912e+00 1.728074e+01 -4.318235e-01 -4.611856e-02 1.728620e+01 > Total dipole moment: 4 7.897106e+00 -1.839166e-01 -1.389238e-02 7.899260e+00 2.007245e+01 -4.674696e-01 -3.531093e-02 2.007792e+01 < Electronic dipole moment: 0 8.144891e-03 -2.236450e-02 -5.183139e-04 2.380712e-02 2.070225e-02 -5.684490e-02 -1.317423e-03 6.051167e-02 < Electronic dipole moment: 1 8.136516e-03 -1.027876e-02 1.798597e-02 2.225649e-02 2.068096e-02 -2.612602e-02 4.571580e-02 5.657036e-02 < Electronic dipole moment: 2 2.041725e-02 -2.465265e-02 3.575404e-03 3.220871e-02 5.189549e-02 -6.266081e-02 9.087772e-03 8.186640e-02 < Electronic dipole moment: 3 -4.030832e-02 -2.808653e-02 -6.427566e-03 4.954722e-02 -1.024535e-01 -7.138886e-02 -1.633725e-02 1.259365e-01 < Electronic dipole moment: 4 7.003798e-02 -4.871030e-02 -2.525631e-02 8.897130e-02 1.780188e-01 -1.238093e-01 -6.419514e-02 2.261425e-01 > Electronic dipole moment: 0 6.829835e+00 -1.580983e-01 -4.022644e-03 6.831666e+00 1.735971e+01 -4.018459e-01 -1.022454e-02 1.736437e+01 > Electronic dipole moment: 1 6.829837e+00 -1.580983e-01 -4.022637e-03 6.831668e+00 1.735972e+01 -4.018459e-01 -1.022452e-02 1.736437e+01 > Electronic dipole moment: 2 6.830931e+00 -1.581123e-01 -4.018443e-03 6.832762e+00 1.736250e+01 -4.018816e-01 -1.021386e-02 1.736715e+01 > Electronic dipole moment: 3 6.831216e+00 -1.581354e-01 -4.030516e-03 6.833047e+00 1.736322e+01 -4.019402e-01 -1.024455e-02 1.736788e+01 > Electronic dipole moment: 4 7.929557e+00 -1.721596e-01 2.215330e-04 7.931425e+00 2.015493e+01 -4.375862e-01 5.630808e-04 2.015968e+01 < Transition dipole moment: 0 -> 1 -1.346680e-01 -2.085309e-01 -7.067457e-02 2.580998e-01 -3.422920e-01 -5.300328e-01 -1.796369e-01 6.560244e-01 < Transition dipole moment: 0 -> 2 -3.069992e-02 -4.950372e-02 -1.306719e+00 1.308017e+00 -7.803142e-02 -1.258259e-01 -3.321349e+00 3.324647e+00 < Transition dipole moment: 0 -> 3 1.616310e-01 1.296695e+00 -6.143354e-02 1.308173e+00 4.108252e-01 3.295872e+00 -1.561485e-01 3.325046e+00 < Transition dipole moment: 0 -> 4 -4.537740e-03 -4.958913e-02 -8.539774e-02 9.885569e-02 -1.153379e-02 -1.260430e-01 -2.170594e-01 2.512661e-01 > Transition dipole moment: 0 -> 1 -1.472374e-03 2.523405e-05 -1.300069e-06 1.472591e-03 -3.742403e-03 6.413857e-05 -3.304447e-06 3.742954e-03 > Transition dipole moment: 0 -> 2 -3.450715e-02 5.443565e-04 -2.591367e-04 3.451242e-02 -8.770846e-02 1.383616e-03 -6.586598e-04 8.772184e-02 > Transition dipole moment: 0 -> 3 -9.615576e-03 -1.021886e-04 -4.615088e-03 1.066625e-02 -2.444036e-02 -2.597376e-04 -1.173039e-02 2.711090e-02 > Transition dipole moment: 0 -> 4 -1.096279e+00 1.936106e-02 -4.360366e-03 1.096459e+00 -2.786464e+00 4.921093e-02 -1.108295e-02 2.786920e+00 < Core kinetic: 3.380019e-05 9.197574e-04 < Core repulsion: 2.185192e+01 5.946256e+02 > Core kinetic: 5.177742e-02 1.408947e+00 > Core repulsion: 2.177739e+01 5.925978e+02 < (inc. core rep.): -1.202050e+01 -3.270972e+02 < Total: -1.202047e+01 -3.270963e+02 < Error: -1.510680e-07 -4.110801e-06 > (inc. core rep.): 3.722485e+00 1.012948e+02 > Total: 3.774262e+00 1.027037e+02 > Error: 4.166372e-02 1.133737e+00 < Atom coordinates: 0 C 1.047258e-04 3.773860e-02 -6.808283e-06 5.541849e-05 1.997041e-02 -3.602788e-06 < Atom coordinates: 1 C 2.822760e+00 -2.831134e-02 3.781059e-03 1.493740e+00 -1.498172e-02 2.000850e-03 < Atom coordinates: 2 H -6.617339e-01 1.967770e+00 1.871957e-03 -3.501745e-01 1.041299e+00 9.905969e-04 < Atom coordinates: 3 H -6.957804e-01 -9.834923e-01 -1.738395e+00 -3.681911e-01 -5.204417e-01 -9.199190e-01 < Atom coordinates: 4 H -6.994035e-01 -9.841242e-01 1.703698e+00 -3.701084e-01 -5.207761e-01 9.015579e-01 < Atom coordinates: 5 H 3.499833e+00 9.826411e-01 -1.702097e+00 1.852032e+00 5.199913e-01 -9.007108e-01 < Atom coordinates: 6 H 3.458498e+00 9.902029e-01 1.719676e+00 1.830158e+00 5.239928e-01 9.100135e-01 < Atom coordinates: 7 H 3.515153e+00 -1.965751e+00 9.796026e-07 1.860139e+00 -1.040231e+00 5.183833e-07 > Atom coordinates: 0 C -2.879815e-05 3.788272e-02 -3.255698e-06 -1.523932e-05 2.004667e-02 -1.722841e-06 > Atom coordinates: 1 C 2.823503e+00 -2.838088e-02 3.778859e-03 1.494134e+00 -1.501852e-02 1.999686e-03 > Atom coordinates: 2 H -6.701104e-01 1.978021e+00 1.843610e-03 -3.546071e-01 1.046723e+00 9.755965e-04 > Atom coordinates: 3 H -7.045596e-01 -9.892284e-01 -1.746845e+00 -3.728369e-01 -5.234771e-01 -9.243906e-01 > Atom coordinates: 4 H -7.083032e-01 -9.899835e-01 1.712076e+00 -3.748179e-01 -5.238767e-01 9.059914e-01 > Atom coordinates: 5 H 3.506160e+00 9.910968e-01 -1.716182e+00 1.855380e+00 5.244658e-01 -9.081642e-01 > Atom coordinates: 6 H 3.464486e+00 9.987124e-01 1.733861e+00 1.833327e+00 5.284959e-01 9.175200e-01 > Atom coordinates: 7 H 3.521620e+00 -1.982260e+00 -1.487995e-05 1.863561e+00 -1.048967e+00 -7.874132e-06 < Center of Mass: 1.409688e+00 4.008517e-03 9.965590e-04 7.459748e-01 2.121216e-03 5.273563e-04 > Center of Mass: 1.409688e+00 4.008506e-03 9.965588e-04 7.459748e-01 2.121210e-03 5.273562e-04 < Atom momenta: 0 C 5.321407e-03 -2.839336e-03 -3.466308e-04 4.433992e-01 -2.365839e-01 -2.888255e-02 < Atom momenta: 1 C -5.761933e-03 1.754411e-03 8.182216e-05 -4.801055e-01 1.461840e-01 6.817724e-03 < Atom momenta: 2 H -1.404785e-03 1.601697e-03 -7.541656e-05 -1.170519e-01 1.334593e-01 -6.283986e-03 < Atom momenta: 3 H -7.336608e-04 4.700437e-04 6.532610e-04 -6.113132e-02 3.916578e-02 5.443212e-02 < Atom momenta: 4 H -8.734563e-04 1.927275e-04 -3.386410e-04 -7.277960e-02 1.605877e-02 -2.821682e-02 < Atom momenta: 5 H 1.060837e-03 -7.074039e-05 -8.668343e-05 8.839286e-02 -5.894350e-03 -7.222783e-03 < Atom momenta: 6 H 1.274171e-03 -5.824688e-05 1.082708e-04 1.061686e-01 -4.853345e-03 9.021520e-03 < Atom momenta: 7 H 1.117420e-03 -1.050556e-03 4.017797e-06 9.310758e-02 -8.753619e-02 3.347777e-04 > Atom momenta: 0 C -1.363165e-03 4.496619e-03 -1.609588e-04 -1.135839e-01 3.746749e-01 -1.341168e-02 > Atom momenta: 1 C 3.199211e-02 -1.783582e-03 -3.040259e-05 2.665701e+00 -1.486146e-01 -2.533256e-03 > Atom momenta: 2 H -3.706993e-02 4.515165e-02 -1.949267e-04 -3.088804e+00 3.762202e+00 -1.624201e-02 > Atom momenta: 3 H -3.812303e-02 -2.392033e-02 -3.526599e-02 -3.176551e+00 -1.993130e+00 -2.938492e+00 > Atom momenta: 4 H -3.877382e-02 -2.471603e-02 3.526748e-02 -3.230777e+00 -2.059431e+00 2.938617e+00 > Atom momenta: 5 H 2.797370e-02 3.591820e-02 -6.003325e-02 2.330872e+00 2.992837e+00 -5.002192e+00 > Atom momenta: 6 H 2.674216e-02 3.616087e-02 6.048208e-02 2.228255e+00 3.013057e+00 5.039590e+00 > Atom momenta: 7 H 2.862198e-02 -7.130739e-02 -6.403855e-05 2.384889e+00 -5.941595e+00 -5.335928e-03 MPI processes: 2 MKL_NUM_THREADS:4 OMP_NUM_THREADS:2 command: mpirun -np 2 ../src/molds c2h6_pm3pddg_davidsonCIS_singlet_force.in > temp.dat command: diff c2h6_pm3pddg_davidsonCIS_singlet_force.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < Energy of MO: 0 occ -1.296600e+00 -3.528257e+01 < Energy of MO: 1 occ -8.489860e-01 -2.310227e+01 < Energy of MO: 2 occ -5.677530e-01 -1.544947e+01 < Energy of MO: 3 occ -5.624206e-01 -1.530436e+01 < Energy of MO: 4 occ -4.997217e-01 -1.359823e+01 < Energy of MO: 5 occ -4.381053e-01 -1.192155e+01 < Energy of MO: 6 occ -4.317509e-01 -1.174863e+01 < Energy of MO: 7 unocc 1.407288e-01 3.829457e+00 < Energy of MO: 8 unocc 1.509286e-01 4.107010e+00 < Energy of MO: 9 unocc 1.615462e-01 4.395930e+00 < Energy of MO: 10 unocc 1.659177e-01 4.514887e+00 < Energy of MO: 11 unocc 1.792993e-01 4.879021e+00 < Energy of MO: 12 unocc 1.903692e-01 5.180251e+00 < Energy of MO: 13 unocc 1.963613e-01 5.343305e+00 > Energy of MO: 0 occ -3.527103e+00 -9.597812e+01 > Energy of MO: 1 occ -3.076154e+00 -8.370707e+01 > Energy of MO: 2 occ -2.776409e+00 -7.555053e+01 > Energy of MO: 3 occ -2.774546e+00 -7.549984e+01 > Energy of MO: 4 occ -2.680313e+00 -7.293562e+01 > Energy of MO: 5 occ -2.615095e+00 -7.116092e+01 > Energy of MO: 6 occ -2.554424e+00 -6.950998e+01 > Energy of MO: 7 unocc -2.491072e+00 -6.778606e+01 > Energy of MO: 8 unocc -2.457266e+00 -6.686614e+01 > Energy of MO: 9 unocc -2.455335e+00 -6.681359e+01 > Energy of MO: 10 unocc -2.403986e+00 -6.541630e+01 > Energy of MO: 11 unocc -2.054494e+00 -5.590606e+01 > Energy of MO: 12 unocc -1.985911e+00 -5.403982e+01 > Energy of MO: 13 unocc -1.966925e+00 -5.352318e+01 < Electronic energy(SCF): -1.229907e+01 -3.346774e+02 > Electronic energy(SCF): 3.868416e+00 1.052658e+02 < Total Dipole moment(SCF): -1.966020e-02 -3.375670e-02 -1.470642e-02 4.174107e-02 -4.997125e-02 -8.580099e-02 -3.738000e-02 1.060952e-01 > Total Dipole moment(SCF): 6.742153e+00 -1.677261e-01 -1.797682e-02 6.744263e+00 1.713685e+01 -4.263173e-01 -4.569252e-02 1.714221e+01 < Electronic Dipole moment(SCF): 8.026715e-03 -2.242112e-02 -5.620179e-04 2.382122e-02 2.040188e-02 -5.698881e-02 -1.428507e-03 6.054751e-02 > Electronic Dipole moment(SCF): 6.769840e+00 -1.563905e-01 -3.832416e-03 6.771647e+00 1.720722e+01 -3.975051e-01 -9.741032e-03 1.721181e+01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.698901e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.685691e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.257965e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.741209e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.820160e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.838387e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.849500e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.338696e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -7.585795e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.545737e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 > > Davidson iter=11 > Dimension of the expansion vectors reaches to the dimension of the CIS-matrix. > Hence, we go to the Direct-CIS. > ====== DONE: Davidson-CIS ===== < Davidson for PM3/PDDG-CIS met convergence criterion(^^b > ====== START: Direct-CIS ===== < ====== DONE: Davidson-CIS ===== > ====== DONE: Direct-CIS ===== < Excitation energies: 1 2.785983e-01 7.581107e+00 -6.392040e-01 (6 -> 9) < Excitation energies: 2 2.791917e-01 7.597252e+00 9.099852e-01 (6 -> 7) < Excitation energies: 3 2.837531e-01 7.721375e+00 9.016325e-01 (5 -> 7) < Excitation energies: 4 2.901090e-01 7.894332e+00 8.681947e-01 (6 -> 8) > Excitation energies: 1 -5.248991e-02 -1.428335e+00 1.336071e-03 (6 -> 7) > Excitation energies: 2 -3.473704e-02 -9.452505e-01 2.885118e-02 (6 -> 7) > Excitation energies: 3 -1.892448e-02 -5.149654e-01 2.741424e-02 (6 -> 8) > Excitation energies: 4 2.728481e-02 7.424635e-01 9.774370e-01 (6 -> 7) < Total dipole moment: 0 -1.966020e-02 -3.375670e-02 -1.470642e-02 4.174107e-02 -4.997125e-02 -8.580099e-02 -3.738000e-02 1.060952e-01 < Total dipole moment: 1 -1.964944e-02 -2.163966e-02 3.906827e-03 2.948963e-02 -4.994390e-02 -5.500253e-02 9.930166e-03 7.495518e-02 < Total dipole moment: 2 -7.462659e-03 -3.608447e-02 -1.061815e-02 3.834743e-02 -1.896819e-02 -9.171760e-02 -2.698865e-02 9.746947e-02 < Total dipole moment: 3 -6.840871e-02 -3.949874e-02 -2.067121e-02 8.165293e-02 -1.738776e-01 -1.003958e-01 -5.254097e-02 2.075411e-01 < Total dipole moment: 4 4.241457e-02 -6.024511e-02 -3.958870e-02 8.364051e-02 1.078071e-01 -1.531278e-01 -1.006245e-01 2.125930e-01 > Total dipole moment: 0 6.742153e+00 -1.677261e-01 -1.797682e-02 6.744263e+00 1.713685e+01 -4.263173e-01 -4.569252e-02 1.714221e+01 > Total dipole moment: 1 6.742155e+00 -1.677261e-01 -1.797681e-02 6.744265e+00 1.713685e+01 -4.263173e-01 -4.569250e-02 1.714221e+01 > Total dipole moment: 2 6.743089e+00 -1.677374e-01 -1.797310e-02 6.745199e+00 1.713923e+01 -4.263460e-01 -4.568307e-02 1.714459e+01 > Total dipole moment: 3 6.743121e+00 -1.677515e-01 -1.798200e-02 6.745231e+00 1.713931e+01 -4.263820e-01 -4.570570e-02 1.714467e+01 > Total dipole moment: 4 7.813464e+00 -1.806365e-01 -1.369133e-02 7.815563e+00 1.985985e+01 -4.591323e-01 -3.479991e-02 1.986518e+01 < Electronic dipole moment: 0 8.026715e-03 -2.242112e-02 -5.620179e-04 2.382122e-02 2.040188e-02 -5.698881e-02 -1.428507e-03 6.054751e-02 < Electronic dipole moment: 1 8.037475e-03 -1.030407e-02 1.805123e-02 2.228501e-02 2.042923e-02 -2.619034e-02 4.588165e-02 5.664286e-02 < Electronic dipole moment: 2 2.022425e-02 -2.474889e-02 3.526250e-03 3.215529e-02 5.140494e-02 -6.290541e-02 8.962834e-03 8.173060e-02 < Electronic dipole moment: 3 -4.072180e-02 -2.816316e-02 -6.526805e-03 4.994024e-02 -1.035045e-01 -7.158362e-02 -1.658949e-02 1.269354e-01 < Electronic dipole moment: 4 7.010148e-02 -4.890953e-02 -2.544430e-02 8.918392e-02 1.781802e-01 -1.243157e-01 -6.467298e-02 2.266830e-01 > Electronic dipole moment: 0 6.769840e+00 -1.563905e-01 -3.832416e-03 6.771647e+00 1.720722e+01 -3.975051e-01 -9.741032e-03 1.721181e+01 > Electronic dipole moment: 1 6.769842e+00 -1.563905e-01 -3.832408e-03 6.771649e+00 1.720722e+01 -3.975051e-01 -9.741011e-03 1.721182e+01 > Electronic dipole moment: 2 6.770776e+00 -1.564018e-01 -3.828697e-03 6.772583e+00 1.720960e+01 -3.975338e-01 -9.731579e-03 1.721419e+01 > Electronic dipole moment: 3 6.770808e+00 -1.564159e-01 -3.837603e-03 6.772615e+00 1.720968e+01 -3.975698e-01 -9.754215e-03 1.721427e+01 > Electronic dipole moment: 4 7.841151e+00 -1.693009e-01 4.530662e-04 7.842978e+00 1.993022e+01 -4.303201e-01 1.151580e-03 1.993487e+01 < Transition dipole moment: 0 -> 1 -1.336806e-01 -2.101380e-01 -7.249835e-02 2.593926e-01 -3.397824e-01 -5.341176e-01 -1.842725e-01 6.593103e-01 < Transition dipole moment: 0 -> 2 -3.073845e-02 -4.927661e-02 -1.306558e+00 1.307848e+00 -7.812935e-02 -1.252487e-01 -3.320939e+00 3.324218e+00 < Transition dipole moment: 0 -> 3 1.624994e-01 1.296140e+00 -6.162610e-02 1.307739e+00 4.130324e-01 3.294459e+00 -1.566380e-01 3.323942e+00 < Transition dipole moment: 0 -> 4 -4.556120e-03 -4.980080e-02 -8.575460e-02 9.927099e-02 -1.158051e-02 -1.265810e-01 -2.179665e-01 2.523217e-01 > Transition dipole moment: 0 -> 1 -1.516345e-03 2.561578e-05 -1.561974e-06 1.516562e-03 -3.854166e-03 6.510883e-05 -3.970143e-06 3.854718e-03 > Transition dipole moment: 0 -> 2 -3.270371e-02 5.078179e-04 -2.593650e-04 3.270868e-02 -8.312456e-02 1.290745e-03 -6.592401e-04 8.313719e-02 > Transition dipole moment: 0 -> 3 -1.011474e-02 -8.807311e-05 -3.970282e-03 1.086641e-02 -2.570912e-02 -2.238595e-04 -1.009145e-02 2.761967e-02 > Transition dipole moment: 0 -> 4 -1.109670e+00 1.934621e-02 -4.672627e-03 1.109849e+00 -2.820501e+00 4.917317e-02 -1.187663e-02 2.820955e+00 < (inc. core rep.): -1.202047e+01 -3.270963e+02 < Total: -1.202047e+01 -3.270963e+02 > (inc. core rep.): 3.815926e+00 1.038375e+02 > Total: 3.815926e+00 1.038375e+02 < Energy of MO: 0 occ -1.296598e+00 -3.528252e+01 < Energy of MO: 1 occ -8.489852e-01 -2.310225e+01 < Energy of MO: 2 occ -5.677515e-01 -1.544943e+01 < Energy of MO: 3 occ -5.624201e-01 -1.530435e+01 < Energy of MO: 4 occ -4.997233e-01 -1.359827e+01 < Energy of MO: 5 occ -4.381037e-01 -1.192150e+01 < Energy of MO: 6 occ -4.317503e-01 -1.174862e+01 < Energy of MO: 7 unocc 1.407285e-01 3.829448e+00 < Energy of MO: 8 unocc 1.509288e-01 4.107014e+00 < Energy of MO: 9 unocc 1.615459e-01 4.395922e+00 < Energy of MO: 10 unocc 1.659166e-01 4.514858e+00 < Energy of MO: 11 unocc 1.792997e-01 4.879032e+00 < Energy of MO: 12 unocc 1.903694e-01 5.180256e+00 < Energy of MO: 13 unocc 1.963601e-01 5.343273e+00 > Energy of MO: 0 occ -3.526484e+00 -9.596127e+01 > Energy of MO: 1 occ -3.075687e+00 -8.369438e+01 > Energy of MO: 2 occ -2.775985e+00 -7.553899e+01 > Energy of MO: 3 occ -2.774123e+00 -7.548832e+01 > Energy of MO: 4 occ -2.679879e+00 -7.292381e+01 > Energy of MO: 5 occ -2.614654e+00 -7.114891e+01 > Energy of MO: 6 occ -2.554014e+00 -6.949882e+01 > Energy of MO: 7 unocc -2.490690e+00 -6.777566e+01 > Energy of MO: 8 unocc -2.456842e+00 -6.685460e+01 > Energy of MO: 9 unocc -2.454911e+00 -6.680207e+01 > Energy of MO: 10 unocc -2.403527e+00 -6.540382e+01 > Energy of MO: 11 unocc -2.054003e+00 -5.589271e+01 > Energy of MO: 12 unocc -1.985427e+00 -5.402664e+01 > Energy of MO: 13 unocc -1.966429e+00 -5.350968e+01 < Electronic energy(SCF): -1.229907e+01 -3.346774e+02 > Electronic energy(SCF): 3.864661e+00 1.051636e+02 < Core repulsion energy: 2.185253e+01 5.946423e+02 > Core repulsion energy: 2.184953e+01 5.945607e+02 < Total Dipole moment(SCF): -1.965222e-02 -3.374675e-02 -1.470258e-02 4.172791e-02 -4.995097e-02 -8.577569e-02 -3.737023e-02 1.060618e-01 > Total Dipole moment(SCF): 6.744362e+00 -1.678115e-01 -1.799181e-02 6.746473e+00 1.714246e+01 -4.265345e-01 -4.573063e-02 1.714783e+01 < Electronic Dipole moment(SCF): 8.031947e-03 -2.241794e-02 -5.598227e-04 2.381994e-02 2.041518e-02 -5.698074e-02 -1.422928e-03 6.054427e-02 > Electronic Dipole moment(SCF): 6.772239e+00 -1.564592e-01 -3.848654e-03 6.774047e+00 1.721332e+01 -3.976796e-01 -9.782304e-03 1.721791e+01 < Core Dipole moment: -2.768417e-02 -1.132880e-02 -1.414276e-02 3.308735e-02 -7.036615e-02 -2.879496e-02 -3.594731e-02 8.409966e-02 > Core Dipole moment: -2.787715e-02 -1.135239e-02 -1.414316e-02 3.325720e-02 -7.085667e-02 -2.885492e-02 -3.594832e-02 8.453139e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.698915e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.685671e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.258046e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.741197e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.820174e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.838330e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.849456e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.338653e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -7.597019e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.546108e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 > > Davidson iter=11 > Dimension of the expansion vectors reaches to the dimension of the CIS-matrix. > Hence, we go to the Direct-CIS. > ====== DONE: Davidson-CIS ===== < Davidson for PM3/PDDG-CIS met convergence criterion(^^b > ====== START: Direct-CIS ===== < ====== DONE: Davidson-CIS ===== > ====== DONE: Direct-CIS ===== < Excitation energies: 1 2.785977e-01 7.581090e+00 -6.391997e-01 (6 -> 9) < Excitation energies: 2 2.791911e-01 7.597237e+00 9.099848e-01 (6 -> 7) < Excitation energies: 3 2.837519e-01 7.721343e+00 9.016391e-01 (5 -> 7) < Excitation energies: 4 2.901088e-01 7.894327e+00 8.681948e-01 (6 -> 8) > Excitation energies: 1 -5.247109e-02 -1.427822e+00 1.334315e-03 (6 -> 7) > Excitation energies: 2 -3.466730e-02 -9.433527e-01 2.893115e-02 (6 -> 7) > Excitation energies: 3 -1.897145e-02 -5.162434e-01 2.765099e-02 (6 -> 8) > Excitation energies: 4 2.724793e-02 7.414600e-01 9.774591e-01 (6 -> 7) < Total dipole moment: 0 -1.965222e-02 -3.374675e-02 -1.470258e-02 4.172791e-02 -4.995097e-02 -8.577569e-02 -3.737023e-02 1.060618e-01 < Total dipole moment: 1 -1.964202e-02 -2.163109e-02 3.905972e-03 2.947829e-02 -4.992504e-02 -5.498076e-02 9.927994e-03 7.492635e-02 < Total dipole moment: 2 -7.448831e-03 -3.607203e-02 -1.061333e-02 3.833170e-02 -1.893304e-02 -9.168598e-02 -2.697640e-02 9.742949e-02 < Total dipole moment: 3 -6.838731e-02 -3.948660e-02 -2.066458e-02 8.162745e-02 -1.738232e-01 -1.003650e-01 -5.252413e-02 2.074763e-01 < Total dipole moment: 4 4.241604e-02 -6.022836e-02 -3.957786e-02 8.362406e-02 1.078108e-01 -1.530853e-01 -1.005969e-01 2.125512e-01 > Total dipole moment: 0 6.744362e+00 -1.678115e-01 -1.799181e-02 6.746473e+00 1.714246e+01 -4.265345e-01 -4.573063e-02 1.714783e+01 > Total dipole moment: 1 6.744364e+00 -1.678116e-01 -1.799180e-02 6.746475e+00 1.714247e+01 -4.265346e-01 -4.573061e-02 1.714783e+01 > Total dipole moment: 2 6.745304e+00 -1.678230e-01 -1.798807e-02 6.747416e+00 1.714486e+01 -4.265635e-01 -4.572113e-02 1.715022e+01 > Total dipole moment: 3 6.745345e+00 -1.678374e-01 -1.799710e-02 6.747457e+00 1.714496e+01 -4.266003e-01 -4.574408e-02 1.715033e+01 > Total dipole moment: 4 7.816811e+00 -1.807701e-01 -1.370980e-02 7.818913e+00 1.986835e+01 -4.594718e-01 -3.484684e-02 1.987370e+01 < Electronic dipole moment: 0 8.031947e-03 -2.241794e-02 -5.598227e-04 2.381994e-02 2.041518e-02 -5.698074e-02 -1.422928e-03 6.054427e-02 < Electronic dipole moment: 1 8.042150e-03 -1.030229e-02 1.804873e-02 2.228385e-02 2.044111e-02 -2.618581e-02 4.587530e-02 5.663990e-02 < Electronic dipole moment: 2 2.023534e-02 -2.474323e-02 3.529424e-03 3.215825e-02 5.143310e-02 -6.289102e-02 8.970904e-03 8.173813e-02 < Electronic dipole moment: 3 -4.070314e-02 -2.815780e-02 -6.521825e-03 4.992135e-02 -1.034571e-01 -7.157000e-02 -1.657683e-02 1.268874e-01 < Electronic dipole moment: 4 7.010021e-02 -4.889956e-02 -2.543511e-02 8.917483e-02 1.781770e-01 -1.242903e-01 -6.464961e-02 2.266599e-01 > Electronic dipole moment: 0 6.772239e+00 -1.564592e-01 -3.848654e-03 6.774047e+00 1.721332e+01 -3.976796e-01 -9.782304e-03 1.721791e+01 > Electronic dipole moment: 1 6.772241e+00 -1.564592e-01 -3.848646e-03 6.774049e+00 1.721332e+01 -3.976796e-01 -9.782283e-03 1.721792e+01 > Electronic dipole moment: 2 6.773182e+00 -1.564706e-01 -3.844917e-03 6.774990e+00 1.721571e+01 -3.977086e-01 -9.772807e-03 1.722031e+01 > Electronic dipole moment: 3 6.773222e+00 -1.564850e-01 -3.853945e-03 6.775031e+00 1.721582e+01 -3.977454e-01 -9.795753e-03 1.722041e+01 > Electronic dipole moment: 4 7.844688e+00 -1.694177e-01 4.333569e-04 7.846517e+00 1.993921e+01 -4.306169e-01 1.101484e-03 1.994386e+01 < Transition dipole moment: 0 -> 1 -1.337156e-01 -2.100726e-01 -7.242105e-02 2.593360e-01 -3.398713e-01 -5.339514e-01 -1.840760e-01 6.591665e-01 < Transition dipole moment: 0 -> 2 -3.073793e-02 -4.928706e-02 -1.306564e+00 1.307855e+00 -7.812804e-02 -1.252752e-01 -3.320956e+00 3.324237e+00 < Transition dipole moment: 0 -> 3 1.624670e-01 1.296163e+00 -6.161899e-02 1.307758e+00 4.129499e-01 3.294518e+00 -1.566199e-01 3.323989e+00 < Transition dipole moment: 0 -> 4 -4.555508e-03 -4.979237e-02 -8.573911e-02 9.925335e-02 -1.157895e-02 -1.265596e-01 -2.179271e-01 2.522769e-01 > Transition dipole moment: 0 -> 1 -1.513623e-03 2.558680e-05 -1.546857e-06 1.513840e-03 -3.847248e-03 6.503516e-05 -3.931719e-06 3.847799e-03 > Transition dipole moment: 0 -> 2 -3.277850e-02 5.093320e-04 -2.593274e-04 3.278349e-02 -8.331467e-02 1.294593e-03 -6.591448e-04 8.332733e-02 > Transition dipole moment: 0 -> 3 -1.009504e-02 -8.874364e-05 -3.998340e-03 1.085838e-02 -2.565904e-02 -2.255639e-04 -1.016277e-02 2.759926e-02 > Transition dipole moment: 0 -> 4 -1.109161e+00 1.934882e-02 -4.657855e-03 1.109339e+00 -2.819206e+00 4.917980e-02 -1.183909e-02 2.819659e+00 < Core kinetic: 1.356307e-06 3.690729e-05 < Core repulsion: 2.185253e+01 5.946423e+02 > Core kinetic: 2.088166e-03 5.682234e-02 > Core repulsion: 2.184953e+01 5.945607e+02 < (inc. core rep.): -1.202047e+01 -3.270963e+02 < Total: -1.202047e+01 -3.270963e+02 < Error: -1.381869e-07 -3.760287e-06 > (inc. core rep.): 3.812190e+00 1.037358e+02 > Total: 3.814278e+00 1.037926e+02 > Error: 1.648040e-03 4.484581e-02 < Atom coordinates: 0 C 4.190872e-06 3.779228e-02 -2.719618e-07 2.217714e-06 1.999882e-02 -1.439160e-07 < Atom coordinates: 1 C 2.822868e+00 -2.834451e-02 3.779516e-03 1.493798e+00 -1.499927e-02 2.000034e-03 < Atom coordinates: 2 H -6.614174e-01 1.967409e+00 1.889012e-03 -3.500070e-01 1.041108e+00 9.996223e-04 < Atom coordinates: 3 H -6.956151e-01 -9.835981e-01 -1.738542e+00 -3.681036e-01 -5.204977e-01 -9.199968e-01 < Atom coordinates: 4 H -6.992069e-01 -9.841676e-01 1.703774e+00 -3.700043e-01 -5.207990e-01 9.015983e-01 < Atom coordinates: 5 H 3.499594e+00 9.826569e-01 -1.702077e+00 1.851905e+00 5.199997e-01 -9.007004e-01 < Atom coordinates: 6 H 3.458211e+00 9.902160e-01 1.719652e+00 1.830006e+00 5.239997e-01 9.100005e-01 < Atom coordinates: 7 H 3.514901e+00 -1.965514e+00 4.054235e-08 1.860006e+00 -1.040105e+00 2.145409e-08 > Atom coordinates: 0 C -1.222011e-06 3.779804e-02 -1.336058e-07 -6.466602e-07 2.000186e-02 -7.070113e-08 > Atom coordinates: 1 C 2.822898e+00 -2.834729e-02 3.779429e-03 1.493813e+00 -1.500074e-02 1.999988e-03 > Atom coordinates: 2 H -6.617529e-01 1.967820e+00 1.887868e-03 -3.501845e-01 1.041326e+00 9.990168e-04 > Atom coordinates: 3 H -6.959667e-01 -9.838281e-01 -1.738881e+00 -3.682897e-01 -5.206194e-01 -9.201761e-01 > Atom coordinates: 4 H -6.995633e-01 -9.844026e-01 1.704110e+00 -3.701930e-01 -5.209234e-01 9.017762e-01 > Atom coordinates: 5 H 3.499848e+00 9.829958e-01 -1.702642e+00 1.852040e+00 5.201790e-01 -9.009991e-01 > Atom coordinates: 6 H 3.458451e+00 9.905570e-01 1.720220e+00 1.830133e+00 5.241802e-01 9.103013e-01 > Atom coordinates: 7 H 3.515160e+00 -1.966176e+00 -5.903849e-07 1.860143e+00 -1.040455e+00 -3.124182e-07 < Atom momenta: 0 C 1.065189e-03 -5.691126e-04 -6.914109e-05 8.875550e-02 -4.742056e-02 -5.761091e-03 < Atom momenta: 1 C -1.153312e-03 3.515914e-04 1.631255e-05 -9.609822e-02 2.929589e-02 1.359222e-03 < Atom momenta: 2 H -2.814228e-04 3.214692e-04 -1.521317e-05 -2.344918e-02 2.678600e-02 -1.267618e-03 < Atom momenta: 3 H -1.470000e-04 9.399101e-05 1.305983e-04 -1.224858e-02 7.831677e-03 1.088193e-02 < Atom momenta: 4 H -1.746908e-04 3.852551e-05 -6.793843e-05 -1.455588e-02 3.210087e-03 -5.660881e-03 < Atom momenta: 5 H 2.122389e-04 -1.406589e-05 -1.740592e-05 1.768452e-02 -1.172022e-03 -1.450325e-03 < Atom momenta: 6 H 2.552336e-04 -1.150902e-05 2.192710e-05 2.126700e-02 -9.589737e-04 1.827046e-03 < Atom momenta: 7 H 2.237639e-04 -2.108896e-04 8.606623e-07 1.864483e-02 -1.757210e-02 7.171356e-05 > Atom momenta: 0 C -3.084000e-04 8.947051e-04 -3.385537e-05 -2.569702e-02 7.455013e-02 -2.820954e-03 > Atom momenta: 1 C 6.414934e-03 -3.550089e-04 -5.994579e-06 5.345159e-01 -2.958065e-02 -4.994904e-04 > Atom momenta: 2 H -7.435224e-03 9.090419e-03 -3.957883e-05 -6.195303e-01 7.574472e-01 -3.297854e-03 > Atom momenta: 3 H -7.643111e-03 -4.810022e-03 -7.095353e-03 -6.368522e-01 -4.007888e-01 -5.912110e-01 > Atom momenta: 4 H -7.774049e-03 -4.971475e-03 7.097413e-03 -6.477624e-01 -4.142417e-01 5.913826e-01 > Atom momenta: 5 H 5.620557e-03 7.209500e-03 -1.205011e-02 4.683255e-01 6.007221e-01 -1.004060e+00 > Atom momenta: 6 H 5.373330e-03 7.257829e-03 1.214008e-02 4.477256e-01 6.047491e-01 1.011556e+00 > Atom momenta: 7 H 5.751963e-03 -1.431595e-02 -1.260342e-05 4.792748e-01 -1.192857e+00 -1.050163e-03 < Energy of MO: 0 occ -1.296593e+00 -3.528237e+01 < Energy of MO: 1 occ -8.489827e-01 -2.310218e+01 < Energy of MO: 2 occ -5.677470e-01 -1.544931e+01 < Energy of MO: 3 occ -5.624188e-01 -1.530432e+01 < Energy of MO: 4 occ -4.997285e-01 -1.359841e+01 < Energy of MO: 5 occ -4.380984e-01 -1.192136e+01 < Energy of MO: 6 occ -4.317480e-01 -1.174856e+01 < Energy of MO: 7 unocc 1.407276e-01 3.829422e+00 < Energy of MO: 8 unocc 1.509291e-01 4.107022e+00 < Energy of MO: 9 unocc 1.615447e-01 4.395891e+00 < Energy of MO: 10 unocc 1.659129e-01 4.514756e+00 < Energy of MO: 11 unocc 1.793012e-01 4.879073e+00 < Energy of MO: 12 unocc 1.903699e-01 5.180269e+00 < Energy of MO: 13 unocc 1.963564e-01 5.343173e+00 > Energy of MO: 0 occ -3.524628e+00 -9.591077e+01 > Energy of MO: 1 occ -3.074288e+00 -8.365630e+01 > Energy of MO: 2 occ -2.774713e+00 -7.550438e+01 > Energy of MO: 3 occ -2.772853e+00 -7.545378e+01 > Energy of MO: 4 occ -2.678578e+00 -7.288841e+01 > Energy of MO: 5 occ -2.613329e+00 -7.111287e+01 > Energy of MO: 6 occ -2.552785e+00 -6.946537e+01 > Energy of MO: 7 unocc -2.489543e+00 -6.774444e+01 > Energy of MO: 8 unocc -2.455571e+00 -6.682001e+01 > Energy of MO: 9 unocc -2.453642e+00 -6.676753e+01 > Energy of MO: 10 unocc -2.402151e+00 -6.536639e+01 > Energy of MO: 11 unocc -2.052532e+00 -5.585269e+01 > Energy of MO: 12 unocc -1.983975e+00 -5.398713e+01 > Energy of MO: 13 unocc -1.964941e+00 -5.346920e+01 < Electronic energy(SCF): -1.229907e+01 -3.346774e+02 > Electronic energy(SCF): 3.853393e+00 1.048570e+02 < Core repulsion energy: 2.185245e+01 5.946402e+02 > Core repulsion energy: 2.184046e+01 5.943140e+02 < Total Dipole moment(SCF): -1.962932e-02 -3.371912e-02 -1.469213e-02 4.169110e-02 -4.989277e-02 -8.570546e-02 -3.734369e-02 1.059682e-01 > Total Dipole moment(SCF): 6.750989e+00 -1.680666e-01 -1.799740e-02 6.753104e+00 1.715931e+01 -4.271829e-01 -4.574484e-02 1.716468e+01 < Electronic Dipole moment(SCF): 8.046606e-03 -2.241064e-02 -5.543179e-04 2.381789e-02 2.045244e-02 -5.696219e-02 -1.408936e-03 6.053906e-02 > Electronic Dipole moment(SCF): 6.779437e+00 -1.566638e-01 -3.857966e-03 6.781248e+00 1.723161e+01 -3.981997e-01 -9.805973e-03 1.723622e+01 < Core Dipole moment: -2.767593e-02 -1.130847e-02 -1.413782e-02 3.307138e-02 -7.034521e-02 -2.874327e-02 -3.593475e-02 8.405909e-02 > Core Dipole moment: -2.844803e-02 -1.140285e-02 -1.413943e-02 3.375262e-02 -7.230769e-02 -2.898316e-02 -3.593886e-02 8.579061e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.698904e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.685629e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.258056e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.741111e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.820119e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.838201e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.849340e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.338510e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -7.630715e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.547220e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 > > Davidson iter=11 > Dimension of the expansion vectors reaches to the dimension of the CIS-matrix. > Hence, we go to the Direct-CIS. > ====== DONE: Davidson-CIS ===== < Davidson for PM3/PDDG-CIS met convergence criterion(^^b > ====== START: Direct-CIS ===== < ====== DONE: Davidson-CIS ===== > ====== DONE: Direct-CIS ===== < Excitation energies: 1 2.785955e-01 7.581029e+00 -6.391876e-01 (6 -> 9) < Excitation energies: 2 2.791892e-01 7.597184e+00 9.099833e-01 (6 -> 7) < Excitation energies: 3 2.837478e-01 7.721232e+00 9.016581e-01 (5 -> 7) < Excitation energies: 4 2.901079e-01 7.894302e+00 8.681947e-01 (6 -> 8) > Excitation energies: 1 -5.241510e-02 -1.426299e+00 1.333425e-03 (6 -> 7) > Excitation energies: 2 -3.445763e-02 -9.376474e-01 2.916108e-02 (6 -> 7) > Excitation energies: 3 -1.911223e-02 -5.200745e-01 2.835788e-02 (6 -> 8) > Excitation energies: 4 2.713726e-02 7.384484e-01 9.775259e-01 (6 -> 7) < Total dipole moment: 0 -1.962932e-02 -3.371912e-02 -1.469213e-02 4.169110e-02 -4.989277e-02 -8.570546e-02 -3.734369e-02 1.059682e-01 < Total dipole moment: 1 -1.962136e-02 -2.160715e-02 3.903366e-03 2.944661e-02 -4.987254e-02 -5.491990e-02 9.921368e-03 7.484583e-02 < Total dipole moment: 2 -7.416204e-03 -3.603967e-02 -1.060212e-02 3.829181e-02 -1.885012e-02 -9.160371e-02 -2.694792e-02 9.732809e-02 < Total dipole moment: 3 -6.832809e-02 -3.945632e-02 -2.064738e-02 8.155883e-02 -1.736727e-01 -1.002880e-01 -5.248042e-02 2.073019e-01 < Total dipole moment: 4 4.241697e-02 -6.018395e-02 -3.955009e-02 8.357941e-02 1.078132e-01 -1.529724e-01 -1.005263e-01 2.124377e-01 > Total dipole moment: 0 6.750989e+00 -1.680666e-01 -1.799740e-02 6.753104e+00 1.715931e+01 -4.271829e-01 -4.574484e-02 1.716468e+01 > Total dipole moment: 1 6.750991e+00 -1.680667e-01 -1.799739e-02 6.753106e+00 1.715931e+01 -4.271829e-01 -4.574482e-02 1.716469e+01 > Total dipole moment: 2 6.751949e+00 -1.680784e-01 -1.799360e-02 6.754065e+00 1.716175e+01 -4.272127e-01 -4.573519e-02 1.716712e+01 > Total dipole moment: 3 6.752019e+00 -1.680938e-01 -1.800299e-02 6.754135e+00 1.716192e+01 -4.272520e-01 -4.575904e-02 1.716730e+01 > Total dipole moment: 4 7.826852e+00 -1.811641e-01 -1.371590e-02 7.828960e+00 1.989388e+01 -4.604733e-01 -3.486234e-02 1.989924e+01 < Electronic dipole moment: 0 8.046606e-03 -2.241064e-02 -5.543179e-04 2.381789e-02 2.045244e-02 -5.696219e-02 -1.408936e-03 6.053906e-02 < Electronic dipole moment: 1 8.054566e-03 -1.029867e-02 1.804118e-02 2.228055e-02 2.047267e-02 -2.617662e-02 4.585612e-02 5.663152e-02 < Electronic dipole moment: 2 2.025972e-02 -2.473119e-02 3.535692e-03 3.216504e-02 5.149509e-02 -6.286044e-02 8.986836e-03 8.175538e-02 < Electronic dipole moment: 3 -4.065216e-02 -2.814785e-02 -6.509564e-03 4.987258e-02 -1.033275e-01 -7.154471e-02 -1.654566e-02 1.267635e-01 < Electronic dipole moment: 4 7.009290e-02 -4.887548e-02 -2.541228e-02 8.914937e-02 1.781584e-01 -1.242291e-01 -6.459158e-02 2.265952e-01 > Electronic dipole moment: 0 6.779437e+00 -1.566638e-01 -3.857966e-03 6.781248e+00 1.723161e+01 -3.981997e-01 -9.805973e-03 1.723622e+01 > Electronic dipole moment: 1 6.779439e+00 -1.566638e-01 -3.857958e-03 6.781250e+00 1.723162e+01 -3.981998e-01 -9.805953e-03 1.723622e+01 > Electronic dipole moment: 2 6.780397e+00 -1.566755e-01 -3.854171e-03 6.782208e+00 1.723405e+01 -3.982295e-01 -9.796327e-03 1.723866e+01 > Electronic dipole moment: 3 6.780467e+00 -1.566910e-01 -3.863555e-03 6.782278e+00 1.723423e+01 -3.982689e-01 -9.820180e-03 1.723884e+01 > Electronic dipole moment: 4 7.855300e+00 -1.697613e-01 4.235382e-04 7.857134e+00 1.996618e+01 -4.314902e-01 1.076527e-03 1.997085e+01 < Transition dipole moment: 0 -> 1 -1.338347e-01 -2.098789e-01 -7.220112e-02 2.591792e-01 -3.401740e-01 -5.334590e-01 -1.835170e-01 6.587680e-01 < Transition dipole moment: 0 -> 2 -3.073315e-02 -4.931483e-02 -1.306584e+00 1.307875e+00 -7.811589e-02 -1.253458e-01 -3.321006e+00 3.324288e+00 < Transition dipole moment: 0 -> 3 1.623619e-01 1.296230e+00 -6.159593e-02 1.307810e+00 4.126827e-01 3.294688e+00 -1.565613e-01 3.324122e+00 < Transition dipole moment: 0 -> 4 -4.553352e-03 -4.976708e-02 -8.569588e-02 9.920323e-02 -1.157347e-02 -1.264953e-01 -2.178173e-01 2.521495e-01 > Transition dipole moment: 0 -> 1 -1.510411e-03 2.557818e-05 -1.522489e-06 1.510628e-03 -3.839082e-03 6.501327e-05 -3.869782e-06 3.839635e-03 > Transition dipole moment: 0 -> 2 -3.299078e-02 5.136419e-04 -2.594205e-04 3.299579e-02 -8.385420e-02 1.305548e-03 -6.593813e-04 8.386696e-02 > Transition dipole moment: 0 -> 3 -1.003596e-02 -9.066497e-05 -4.081428e-03 1.083452e-02 -2.550887e-02 -2.304474e-04 -1.037396e-02 2.753860e-02 > Transition dipole moment: 0 -> 4 -1.107620e+00 1.935274e-02 -4.623576e-03 1.107798e+00 -2.815289e+00 4.918978e-02 -1.175196e-02 2.815743e+00 < Core kinetic: 5.423037e-06 1.475695e-04 < Core repulsion: 2.185245e+01 5.946402e+02 > Core kinetic: 8.344038e-03 2.270546e-01 > Core repulsion: 2.184046e+01 5.943140e+02 < (inc. core rep.): -1.202048e+01 -3.270964e+02 < Total: -1.202047e+01 -3.270963e+02 < Error: -1.536696e-07 -4.181595e-06 > (inc. core rep.): 3.800978e+00 1.034307e+02 > Total: 3.809322e+00 1.036577e+02 > Error: 6.604138e-03 1.797092e-01 < Atom coordinates: 0 C 1.676242e-05 3.778557e-02 -1.088043e-06 8.870290e-06 1.999526e-02 -5.757677e-07 < Atom coordinates: 1 C 2.822855e+00 -2.834036e-02 3.779709e-03 1.493790e+00 -1.499707e-02 2.000136e-03 < Atom coordinates: 2 H -6.614569e-01 1.967454e+00 1.886872e-03 -3.500279e-01 1.041132e+00 9.984898e-04 < Atom coordinates: 3 H -6.956358e-01 -9.835848e-01 -1.738524e+00 -3.681146e-01 -5.204907e-01 -9.199870e-01 < Atom coordinates: 4 H -6.992315e-01 -9.841622e-01 1.703764e+00 -3.700173e-01 -5.207962e-01 9.015933e-01 < Atom coordinates: 5 H 3.499624e+00 9.826550e-01 -1.702080e+00 1.851921e+00 5.199986e-01 -9.007017e-01 < Atom coordinates: 6 H 3.458247e+00 9.902144e-01 1.719655e+00 1.830025e+00 5.239989e-01 9.100022e-01 < Atom coordinates: 7 H 3.514933e+00 -1.965544e+00 1.614483e-07 1.860022e+00 -1.040121e+00 8.543475e-08 > Atom coordinates: 0 C -4.853156e-06 3.780860e-02 -5.327672e-07 -2.568180e-06 2.000745e-02 -2.819283e-07 > Atom coordinates: 1 C 2.822974e+00 -2.835148e-02 3.779358e-03 1.493853e+00 -1.500296e-02 1.999950e-03 > Atom coordinates: 2 H -6.627989e-01 1.969099e+00 1.882302e-03 -3.507381e-01 1.042002e+00 9.960712e-04 > Atom coordinates: 3 H -6.970419e-01 -9.845048e-01 -1.739879e+00 -3.688587e-01 -5.209775e-01 -9.207043e-01 > Atom coordinates: 4 H -7.006570e-01 -9.851020e-01 1.705108e+00 -3.707717e-01 -5.212935e-01 9.023045e-01 > Atom coordinates: 5 H 3.500638e+00 9.840100e-01 -1.704337e+00 1.852458e+00 5.207157e-01 -9.018962e-01 > Atom coordinates: 6 H 3.459207e+00 9.915780e-01 1.721928e+00 1.830533e+00 5.247205e-01 9.112051e-01 > Atom coordinates: 7 H 3.515970e+00 -1.968190e+00 -2.364226e-06 1.860571e+00 -1.041521e+00 -1.251095e-06 < Center of Mass: 1.409688e+00 4.008515e-03 9.965584e-04 7.459748e-01 2.121215e-03 5.273560e-04 > Center of Mass: 1.409688e+00 4.008513e-03 9.965584e-04 7.459748e-01 2.121214e-03 5.273560e-04 < Atom momenta: 0 C 2.130140e-03 -1.137910e-03 -1.383296e-04 1.774911e-01 -9.481486e-02 -1.152614e-02 < Atom momenta: 1 C -2.306380e-03 7.030028e-04 3.263848e-05 -1.921761e-01 5.857679e-02 2.719558e-03 < Atom momenta: 2 H -5.627277e-04 6.426548e-04 -3.039345e-05 -4.688855e-02 5.354837e-02 -2.532495e-03 < Atom momenta: 3 H -2.939305e-04 1.879861e-04 2.612114e-04 -2.449138e-02 1.566369e-02 2.176510e-02 < Atom momenta: 4 H -3.493806e-04 7.705512e-05 -1.358240e-04 -2.911168e-02 6.420516e-03 -1.131735e-02 < Atom momenta: 5 H 4.244584e-04 -2.815192e-05 -3.479471e-05 3.536744e-02 -2.345722e-03 -2.899223e-03 < Atom momenta: 6 H 5.103640e-04 -2.305295e-05 4.378517e-05 4.252541e-02 -1.920857e-03 3.648342e-03 < Atom momenta: 7 H 4.474566e-04 -4.215839e-04 1.706703e-06 3.728373e-02 -3.512793e-02 1.422088e-04 > Atom momenta: 0 C -6.079195e-04 1.790584e-03 -6.725525e-05 -5.065409e-02 1.491981e-01 -5.603956e-03 > Atom momenta: 1 C 1.282588e-02 -7.104528e-04 -1.200790e-05 1.068700e+00 -5.919755e-02 -1.000542e-03 > Atom momenta: 2 H -1.486512e-02 1.816571e-02 -7.903285e-05 -1.238617e+00 1.513634e+00 -6.585308e-03 > Atom momenta: 3 H -1.528160e-02 -9.613508e-03 -1.418011e-02 -1.273319e+00 -8.010329e-01 -1.181539e+00 > Atom momenta: 4 H -1.554326e-02 -9.935848e-03 1.418377e-02 -1.295122e+00 -8.278915e-01 1.181844e+00 > Atom momenta: 5 H 1.123462e-02 1.441246e-02 -2.408922e-02 9.361101e-01 1.200899e+00 -2.007203e+00 > Atom momenta: 6 H 1.074040e-02 1.450917e-02 2.426912e-02 8.949299e-01 1.208957e+00 2.022192e+00 > Atom momenta: 7 H 1.149699e-02 -2.861811e-02 -2.525604e-05 9.579717e-01 -2.384566e+00 -2.104426e-03 < Energy of MO: 0 occ -1.296584e+00 -3.528214e+01 < Energy of MO: 1 occ -8.489785e-01 -2.310207e+01 < Energy of MO: 2 occ -5.677395e-01 -1.544910e+01 < Energy of MO: 3 occ -5.624167e-01 -1.530426e+01 < Energy of MO: 4 occ -4.997374e-01 -1.359866e+01 < Energy of MO: 5 occ -4.380896e-01 -1.192112e+01 < Energy of MO: 6 occ -4.317444e-01 -1.174846e+01 < Energy of MO: 7 unocc 1.407259e-01 3.829378e+00 < Energy of MO: 8 unocc 1.509294e-01 4.107032e+00 < Energy of MO: 9 unocc 1.615426e-01 4.395833e+00 < Energy of MO: 10 unocc 1.659065e-01 4.514583e+00 < Energy of MO: 11 unocc 1.793037e-01 4.879142e+00 < Energy of MO: 12 unocc 1.903706e-01 5.180290e+00 < Energy of MO: 13 unocc 1.963503e-01 5.343007e+00 > Energy of MO: 0 occ -3.521535e+00 -9.582660e+01 > Energy of MO: 1 occ -3.071955e+00 -8.359281e+01 > Energy of MO: 2 occ -2.772591e+00 -7.544664e+01 > Energy of MO: 3 occ -2.770736e+00 -7.539616e+01 > Energy of MO: 4 occ -2.676409e+00 -7.282937e+01 > Energy of MO: 5 occ -2.611119e+00 -7.105272e+01 > Energy of MO: 6 occ -2.550735e+00 -6.940958e+01 > Energy of MO: 7 unocc -2.487628e+00 -6.769236e+01 > Energy of MO: 8 unocc -2.453451e+00 -6.676234e+01 > Energy of MO: 9 unocc -2.451525e+00 -6.670992e+01 > Energy of MO: 10 unocc -2.399856e+00 -6.530393e+01 > Energy of MO: 11 unocc -2.050079e+00 -5.578595e+01 > Energy of MO: 12 unocc -1.981554e+00 -5.392127e+01 > Energy of MO: 13 unocc -1.962461e+00 -5.340172e+01 < Electronic energy(SCF): -1.229907e+01 -3.346775e+02 > Electronic energy(SCF): 3.834610e+00 1.043459e+02 < Core repulsion energy: 2.185232e+01 5.946368e+02 > Core repulsion energy: 2.182539e+01 5.939037e+02 < Total Dipole moment(SCF): -1.959213e-02 -3.367418e-02 -1.467523e-02 4.163129e-02 -4.979823e-02 -8.559124e-02 -3.730072e-02 1.058162e-01 > Total Dipole moment(SCF): 6.762035e+00 -1.684918e-01 -1.803368e-02 6.764158e+00 1.718738e+01 -4.282635e-01 -4.583705e-02 1.719278e+01 < Electronic Dipole moment(SCF): 8.070074e-03 -2.239958e-02 -5.456485e-04 2.381523e-02 2.051209e-02 -5.693406e-02 -1.386900e-03 6.053228e-02 > Electronic Dipole moment(SCF): 6.791435e+00 -1.570048e-01 -3.900402e-03 6.793251e+00 1.726211e+01 -3.990664e-01 -9.913835e-03 1.726672e+01 < Core Dipole moment: -2.766220e-02 -1.127460e-02 -1.412958e-02 3.304480e-02 -7.031031e-02 -2.865718e-02 -3.591382e-02 8.399153e-02 > Core Dipole moment: -2.940000e-02 -1.148702e-02 -1.413328e-02 3.458412e-02 -7.472736e-02 -2.919710e-02 -3.592321e-02 8.790407e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.698846e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.685555e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.257870e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.740912e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.819945e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.837970e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.849120e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.338194e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -7.686966e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.549068e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 > > Davidson iter=11 > Dimension of the expansion vectors reaches to the dimension of the CIS-matrix. > Hence, we go to the Direct-CIS. > ====== DONE: Davidson-CIS ===== < Davidson for PM3/PDDG-CIS met convergence criterion(^^b > ====== START: Direct-CIS ===== < ====== DONE: Davidson-CIS ===== > ====== DONE: Direct-CIS ===== < Excitation energies: 1 2.785916e-01 7.580925e+00 -6.391677e-01 (6 -> 9) < Excitation energies: 2 2.791859e-01 7.597095e+00 9.099807e-01 (6 -> 7) < Excitation energies: 3 2.837410e-01 7.721046e+00 9.016895e-01 (5 -> 7) < Excitation energies: 4 2.901064e-01 7.894259e+00 8.681946e-01 (6 -> 8) > Excitation energies: 1 -5.232211e-02 -1.423768e+00 1.328888e-03 (6 -> 7) > Excitation energies: 2 -3.410532e-02 -9.280605e-01 2.954476e-02 (6 -> 7) > Excitation energies: 3 -1.934667e-02 -5.264539e-01 2.952319e-02 (6 -> 8) > Excitation energies: 4 2.695223e-02 7.334134e-01 9.776368e-01 (6 -> 7) < Total dipole moment: 0 -1.959213e-02 -3.367418e-02 -1.467523e-02 4.163129e-02 -4.979823e-02 -8.559124e-02 -3.730072e-02 1.058162e-01 < Total dipole moment: 1 -1.958815e-02 -2.156835e-02 3.898639e-03 2.939539e-02 -4.978813e-02 -5.482129e-02 9.909353e-03 7.471564e-02 < Total dipole moment: 2 -7.365218e-03 -3.598727e-02 -1.058441e-02 3.822774e-02 -1.872052e-02 -9.147053e-02 -2.690290e-02 9.716523e-02 < Total dipole moment: 3 -6.823244e-02 -3.940785e-02 -2.061959e-02 8.144821e-02 -1.734296e-01 -1.001648e-01 -5.240978e-02 2.070207e-01 < Total dipole moment: 4 4.241742e-02 -6.011104e-02 -3.950477e-02 8.350570e-02 1.078144e-01 -1.527870e-01 -1.004111e-01 2.122504e-01 > Total dipole moment: 0 6.762035e+00 -1.684918e-01 -1.803368e-02 6.764158e+00 1.718738e+01 -4.282635e-01 -4.583705e-02 1.719278e+01 > Total dipole moment: 1 6.762037e+00 -1.684918e-01 -1.803367e-02 6.764160e+00 1.718739e+01 -4.282636e-01 -4.583703e-02 1.719278e+01 > Total dipole moment: 2 6.763026e+00 -1.685040e-01 -1.802979e-02 6.765149e+00 1.718990e+01 -4.282946e-01 -4.582717e-02 1.719530e+01 > Total dipole moment: 3 6.763145e+00 -1.685213e-01 -1.803979e-02 6.765269e+00 1.719020e+01 -4.283384e-01 -4.585258e-02 1.719560e+01 > Total dipole moment: 4 7.843588e+00 -1.818184e-01 -1.376082e-02 7.845707e+00 1.993642e+01 -4.621363e-01 -3.497651e-02 1.994180e+01 < Electronic dipole moment: 0 8.070074e-03 -2.239958e-02 -5.456485e-04 2.381523e-02 2.051209e-02 -5.693406e-02 -1.386900e-03 6.053228e-02 < Electronic dipole moment: 1 8.074046e-03 -1.029375e-02 1.802822e-02 2.227484e-02 2.052218e-02 -2.616411e-02 4.582317e-02 5.661699e-02 < Electronic dipole moment: 2 2.029698e-02 -2.471267e-02 3.545170e-03 3.217533e-02 5.158979e-02 -6.281336e-02 9.010924e-03 8.178155e-02 < Electronic dipole moment: 3 -4.057024e-02 -2.813325e-02 -6.490009e-03 4.979502e-02 -1.031193e-01 -7.150760e-02 -1.649596e-02 1.265663e-01 < Electronic dipole moment: 4 7.007962e-02 -4.883644e-02 -2.537519e-02 8.910697e-02 1.781247e-01 -1.241299e-01 -6.449731e-02 2.264874e-01 > Electronic dipole moment: 0 6.791435e+00 -1.570048e-01 -3.900402e-03 6.793251e+00 1.726211e+01 -3.990664e-01 -9.913835e-03 1.726672e+01 > Electronic dipole moment: 1 6.791437e+00 -1.570048e-01 -3.900394e-03 6.793253e+00 1.726212e+01 -3.990665e-01 -9.913814e-03 1.726673e+01 > Electronic dipole moment: 2 6.792426e+00 -1.570170e-01 -3.896515e-03 6.794242e+00 1.726463e+01 -3.990975e-01 -9.903955e-03 1.726924e+01 > Electronic dipole moment: 3 6.792545e+00 -1.570342e-01 -3.906514e-03 6.794361e+00 1.726493e+01 -3.991413e-01 -9.929371e-03 1.726955e+01 > Electronic dipole moment: 4 7.872988e+00 -1.703313e-01 3.724618e-04 7.874830e+00 2.001114e+01 -4.329392e-01 9.467036e-04 2.001583e+01 < Transition dipole moment: 0 -> 1 -1.340353e-01 -2.095581e-01 -7.183812e-02 2.589223e-01 -3.406837e-01 -5.326436e-01 -1.825943e-01 6.581150e-01 < Transition dipole moment: 0 -> 2 -3.072466e-02 -4.936006e-02 -1.306616e+00 1.307909e+00 -7.809430e-02 -1.254608e-01 -3.321088e+00 3.324374e+00 < Transition dipole moment: 0 -> 3 1.621862e-01 1.296341e+00 -6.155721e-02 1.307896e+00 4.122363e-01 3.294970e+00 -1.564629e-01 3.324342e+00 < Transition dipole moment: 0 -> 4 -4.549619e-03 -4.972462e-02 -8.562463e-02 9.912020e-02 -1.156398e-02 -1.263874e-01 -2.176361e-01 2.519385e-01 > Transition dipole moment: 0 -> 1 -1.501553e-03 2.550140e-05 -1.467463e-06 1.501770e-03 -3.816568e-03 6.481811e-05 -3.729920e-06 3.817120e-03 > Transition dipole moment: 0 -> 2 -3.334207e-02 5.207392e-04 -2.593133e-04 3.334714e-02 -8.474710e-02 1.323587e-03 -6.591087e-04 8.476000e-02 > Transition dipole moment: 0 -> 3 -9.937350e-03 -9.367936e-05 -4.215981e-03 1.079510e-02 -2.525823e-02 -2.381092e-04 -1.071596e-02 2.743841e-02 > Transition dipole moment: 0 -> 4 -1.105008e+00 1.935695e-02 -4.559669e-03 1.105187e+00 -2.808650e+00 4.920046e-02 -1.158953e-02 2.809105e+00 < Core kinetic: 1.219377e-05 3.318121e-04 < Core repulsion: 2.185232e+01 5.946368e+02 > Core kinetic: 1.874187e-02 5.099963e-01 > Core repulsion: 2.182539e+01 5.939037e+02 < (inc. core rep.): -1.202048e+01 -3.270966e+02 < Total: -1.202047e+01 -3.270963e+02 < Error: -1.159960e-07 -3.156437e-06 > (inc. core rep.): 3.782288e+00 1.029221e+02 > Total: 3.801030e+00 1.034321e+02 > Error: 1.489568e-02 4.053354e-01 < Atom coordinates: 0 C 3.771196e-05 3.777438e-02 -2.448795e-06 1.995631e-05 1.998934e-02 -1.295847e-06 < Atom coordinates: 1 C 2.822832e+00 -2.833345e-02 3.780030e-03 1.493778e+00 -1.499341e-02 2.000306e-03 < Atom coordinates: 2 H -6.615229e-01 1.967530e+00 1.883311e-03 -3.500628e-01 1.041172e+00 9.966052e-04 < Atom coordinates: 3 H -6.956702e-01 -9.835628e-01 -1.738493e+00 -3.681328e-01 -5.204790e-01 -9.199708e-01 < Atom coordinates: 4 H -6.992724e-01 -9.841531e-01 1.703748e+00 -3.700390e-01 -5.207914e-01 9.015848e-01 < Atom coordinates: 5 H 3.499673e+00 9.826517e-01 -1.702084e+00 1.851947e+00 5.199969e-01 -9.007039e-01 < Atom coordinates: 6 H 3.458307e+00 9.902116e-01 1.719660e+00 1.830057e+00 5.239974e-01 9.100049e-01 < Atom coordinates: 7 H 3.514985e+00 -1.965593e+00 3.606960e-07 1.860050e+00 -1.040147e+00 1.908721e-07 > Atom coordinates: 0 C -1.078857e-05 3.782622e-02 -1.191972e-06 -5.709068e-06 2.001677e-02 -6.307646e-07 > Atom coordinates: 1 C 2.823100e+00 -2.835847e-02 3.779240e-03 1.493920e+00 -1.500666e-02 1.999888e-03 > Atom coordinates: 2 H -6.645414e-01 1.971228e+00 1.873043e-03 -3.516602e-01 1.043129e+00 9.911715e-04 > Atom coordinates: 3 H -6.988333e-01 -9.856315e-01 -1.741541e+00 -3.698067e-01 -5.215737e-01 -9.215838e-01 > Atom coordinates: 4 H -7.024790e-01 -9.862664e-01 1.706771e+00 -3.717359e-01 -5.219097e-01 9.031842e-01 > Atom coordinates: 5 H 3.501955e+00 9.856994e-01 -1.707160e+00 1.853155e+00 5.216096e-01 -9.033904e-01 > Atom coordinates: 6 H 3.460466e+00 9.932787e-01 1.724773e+00 1.831200e+00 5.256204e-01 9.127104e-01 > Atom coordinates: 7 H 3.517317e+00 -1.971544e+00 -5.328067e-06 1.861284e+00 -1.043296e+00 -2.819491e-06 < Center of Mass: 1.409688e+00 4.008515e-03 9.965585e-04 7.459748e-01 2.121215e-03 5.273561e-04 > Center of Mass: 1.409688e+00 4.008511e-03 9.965585e-04 7.459748e-01 2.121213e-03 5.273560e-04 < Atom momenta: 0 C 3.194645e-03 -1.706087e-03 -2.076106e-04 2.661896e-01 -1.421574e-01 -1.729888e-02 < Atom momenta: 1 C -3.458994e-03 1.054061e-03 4.899030e-05 -2.882162e-01 8.782827e-02 4.082053e-03 < Atom momenta: 2 H -8.438008e-04 9.632759e-04 -4.550889e-05 -7.030859e-02 8.026370e-02 -3.791969e-03 < Atom momenta: 3 H -4.407284e-04 2.819904e-04 3.918512e-04 -3.672311e-02 2.349648e-02 3.265048e-02 < Atom momenta: 4 H -5.240715e-04 1.155952e-04 -2.036044e-04 -4.366757e-02 9.631814e-03 -1.696507e-02 < Atom momenta: 5 H 6.366433e-04 -4.227927e-05 -5.214901e-05 5.304746e-02 -3.522865e-03 -4.345248e-03 < Atom momenta: 6 H 7.652963e-04 -3.466719e-05 6.550717e-05 6.376731e-02 -2.888598e-03 5.458299e-03 < Atom momenta: 7 H 6.710104e-04 -6.318894e-04 2.524251e-06 5.591106e-02 -5.265136e-02 2.103299e-04 > Atom momenta: 0 C -8.896188e-04 2.688802e-03 -9.979654e-05 -7.412632e-02 2.240409e-01 -8.315416e-03 > Atom momenta: 1 C 1.922872e-02 -1.066767e-03 -1.806169e-05 1.602208e+00 -8.888694e-02 -1.504967e-03 > Atom momenta: 2 H -2.228439e-02 2.721084e-02 -1.182069e-04 -1.856817e+00 2.267308e+00 -9.849432e-03 > Atom momenta: 3 H -2.291082e-02 -1.440397e-02 -2.124372e-02 -1.909014e+00 -1.200192e+00 -1.770105e+00 > Atom momenta: 4 H -2.330281e-02 -1.488605e-02 2.124809e-02 -1.941676e+00 -1.240360e+00 1.770469e+00 > Atom momenta: 5 H 1.683574e-02 2.160241e-02 -3.610647e-02 1.402816e+00 1.799992e+00 -3.008524e+00 > Atom momenta: 6 H 1.609499e-02 2.174759e-02 3.637618e-02 1.341094e+00 1.812090e+00 3.030998e+00 > Atom momenta: 7 H 1.722819e-02 -4.289286e-02 -3.800950e-05 1.435516e+00 -3.573991e+00 -3.167092e-03 < Energy of MO: 0 occ -1.296572e+00 -3.528180e+01 < Energy of MO: 1 occ -8.489727e-01 -2.310191e+01 < Energy of MO: 2 occ -5.677289e-01 -1.544881e+01 < Energy of MO: 3 occ -5.624137e-01 -1.530418e+01 < Energy of MO: 4 occ -4.997497e-01 -1.359899e+01 < Energy of MO: 5 occ -4.380773e-01 -1.192079e+01 < Energy of MO: 6 occ -4.317393e-01 -1.174832e+01 < Energy of MO: 7 unocc 1.407236e-01 3.829314e+00 < Energy of MO: 8 unocc 1.509300e-01 4.107047e+00 < Energy of MO: 9 unocc 1.615397e-01 4.395755e+00 < Energy of MO: 10 unocc 1.658977e-01 4.514342e+00 < Energy of MO: 11 unocc 1.793072e-01 4.879236e+00 < Energy of MO: 12 unocc 1.903717e-01 5.180319e+00 < Energy of MO: 13 unocc 1.963417e-01 5.342773e+00 > Energy of MO: 0 occ -3.517206e+00 -9.570881e+01 > Energy of MO: 1 occ -3.068685e+00 -8.350383e+01 > Energy of MO: 2 occ -2.769616e+00 -7.536570e+01 > Energy of MO: 3 occ -2.767767e+00 -7.531538e+01 > Energy of MO: 4 occ -2.673369e+00 -7.274665e+01 > Energy of MO: 5 occ -2.608018e+00 -7.096834e+01 > Energy of MO: 6 occ -2.547862e+00 -6.933141e+01 > Energy of MO: 7 unocc -2.484944e+00 -6.761931e+01 > Energy of MO: 8 unocc -2.450481e+00 -6.668153e+01 > Energy of MO: 9 unocc -2.448559e+00 -6.662921e+01 > Energy of MO: 10 unocc -2.396637e+00 -6.521633e+01 > Energy of MO: 11 unocc -2.046644e+00 -5.569245e+01 > Energy of MO: 12 unocc -1.978164e+00 -5.382902e+01 > Energy of MO: 13 unocc -1.958989e+00 -5.330724e+01 < Electronic energy(SCF): -1.229908e+01 -3.346776e+02 > Electronic energy(SCF): 3.808315e+00 1.036304e+02 < Core repulsion energy: 2.185214e+01 5.946319e+02 > Core repulsion energy: 2.180434e+01 5.933311e+02 < Total Dipole moment(SCF): -1.954015e-02 -3.361142e-02 -1.465172e-02 4.154778e-02 -4.966612e-02 -8.543172e-02 -3.724097e-02 1.056039e-01 > Total Dipole moment(SCF): 6.777502e+00 -1.690878e-01 -1.807737e-02 6.779635e+00 1.722669e+01 -4.297785e-01 -4.594811e-02 1.723212e+01 < Electronic Dipole moment(SCF): 8.102831e-03 -2.238421e-02 -5.336746e-04 2.381163e-02 2.059535e-02 -5.689500e-02 -1.356466e-03 6.052313e-02 > Electronic Dipole moment(SCF): 6.808235e+00 -1.574828e-01 -3.952630e-03 6.810058e+00 1.730481e+01 -4.002814e-01 -1.004659e-02 1.730944e+01 < Core Dipole moment: -2.764298e-02 -1.122720e-02 -1.411805e-02 3.300763e-02 -7.026146e-02 -2.853671e-02 -3.588450e-02 8.389705e-02 > Core Dipole moment: -3.073381e-02 -1.160502e-02 -1.412474e-02 3.575964e-02 -7.811757e-02 -2.949703e-02 -3.590153e-02 9.089197e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.698763e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.685468e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.257620e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.740639e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.819700e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.837691e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.848852e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.337816e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -7.765887e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.551649e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 > > Davidson iter=11 > Dimension of the expansion vectors reaches to the dimension of the CIS-matrix. > Hence, we go to the Direct-CIS. > ====== DONE: Davidson-CIS ===== < Davidson for PM3/PDDG-CIS met convergence criterion(^^b > ====== START: Direct-CIS ===== < ====== DONE: Davidson-CIS ===== > ====== DONE: Direct-CIS ===== < Excitation energies: 1 2.785864e-01 7.580782e+00 -6.391395e-01 (6 -> 9) < Excitation energies: 2 2.791813e-01 7.596971e+00 9.099770e-01 (6 -> 7) < Excitation energies: 3 2.837315e-01 7.720788e+00 9.017335e-01 (5 -> 7) < Excitation energies: 4 2.901042e-01 7.894201e+00 8.681945e-01 (6 -> 8) > Excitation energies: 1 -5.219240e-02 -1.420239e+00 1.322736e-03 (6 -> 7) > Excitation energies: 2 -3.360618e-02 -9.144780e-01 3.009666e-02 (6 -> 7) > Excitation energies: 3 -1.967418e-02 -5.353660e-01 3.112874e-02 (6 -> 8) > Excitation energies: 4 2.669214e-02 7.263360e-01 9.777908e-01 (6 -> 7) < Total dipole moment: 0 -1.954015e-02 -3.361142e-02 -1.465172e-02 4.154778e-02 -4.966612e-02 -8.543172e-02 -3.724097e-02 1.056039e-01 < Total dipole moment: 1 -1.954157e-02 -2.151432e-02 3.891713e-03 2.932379e-02 -4.966973e-02 -5.468397e-02 9.891750e-03 7.453365e-02 < Total dipole moment: 2 -7.293269e-03 -3.591358e-02 -1.055962e-02 3.813768e-02 -1.853764e-02 -9.128324e-02 -2.683989e-02 9.693634e-02 < Total dipole moment: 3 -6.809853e-02 -3.933995e-02 -2.058071e-02 8.129334e-02 -1.730892e-01 -9.999220e-02 -5.231097e-02 2.066271e-01 < Total dipole moment: 4 4.241846e-02 -6.000851e-02 -3.944121e-02 8.340238e-02 1.078170e-01 -1.525265e-01 -1.002496e-01 2.119877e-01 > Total dipole moment: 0 6.777502e+00 -1.690878e-01 -1.807737e-02 6.779635e+00 1.722669e+01 -4.297785e-01 -4.594811e-02 1.723212e+01 > Total dipole moment: 1 6.777504e+00 -1.690878e-01 -1.807737e-02 6.779637e+00 1.722670e+01 -4.297785e-01 -4.594809e-02 1.723212e+01 > Total dipole moment: 2 6.778537e+00 -1.691008e-01 -1.807335e-02 6.780670e+00 1.722933e+01 -4.298115e-01 -4.593789e-02 1.723475e+01 > Total dipole moment: 3 6.778727e+00 -1.691206e-01 -1.808424e-02 6.780861e+00 1.722981e+01 -4.298617e-01 -4.596556e-02 1.723523e+01 > Total dipole moment: 4 7.867012e+00 -1.827354e-01 -1.381596e-02 7.869146e+00 1.999595e+01 -4.644672e-01 -3.511668e-02 2.000138e+01 < Electronic dipole moment: 0 8.102831e-03 -2.238421e-02 -5.336746e-04 2.381163e-02 2.059535e-02 -5.689500e-02 -1.356466e-03 6.052313e-02 < Electronic dipole moment: 1 8.101410e-03 -1.028712e-02 1.800976e-02 2.226677e-02 2.059173e-02 -2.614726e-02 4.577625e-02 5.659650e-02 < Electronic dipole moment: 2 2.034971e-02 -2.468638e-02 3.558423e-03 3.218991e-02 5.172382e-02 -6.274653e-02 9.044612e-03 8.181861e-02 < Electronic dipole moment: 3 -4.045555e-02 -2.811275e-02 -6.462667e-03 4.968646e-02 -1.028278e-01 -7.145549e-02 -1.642646e-02 1.262904e-01 < Electronic dipole moment: 4 7.006144e-02 -4.878131e-02 -2.532316e-02 8.904765e-02 1.780785e-01 -1.239897e-01 -6.436507e-02 2.263366e-01 > Electronic dipole moment: 0 6.808235e+00 -1.574828e-01 -3.952630e-03 6.810058e+00 1.730481e+01 -4.002814e-01 -1.004659e-02 1.730944e+01 > Electronic dipole moment: 1 6.808237e+00 -1.574828e-01 -3.952623e-03 6.810060e+00 1.730482e+01 -4.002815e-01 -1.004657e-02 1.730945e+01 > Electronic dipole moment: 2 6.809271e+00 -1.574958e-01 -3.948609e-03 6.811093e+00 1.730744e+01 -4.003145e-01 -1.003637e-02 1.731208e+01 > Electronic dipole moment: 3 6.809461e+00 -1.575155e-01 -3.959495e-03 6.811284e+00 1.730793e+01 -4.003646e-01 -1.006404e-02 1.731256e+01 > Electronic dipole moment: 4 7.897746e+00 -1.711304e-01 3.087831e-04 7.899600e+00 2.007407e+01 -4.349702e-01 7.848484e-04 2.007878e+01 < Transition dipole moment: 0 -> 1 -1.343122e-01 -2.091090e-01 -7.132938e-02 2.585618e-01 -3.413875e-01 -5.315022e-01 -1.813012e-01 6.571987e-01 < Transition dipole moment: 0 -> 2 -3.071364e-02 -4.942324e-02 -1.306661e+00 1.307956e+00 -7.806631e-02 -1.256214e-01 -3.321203e+00 3.324494e+00 < Transition dipole moment: 0 -> 3 1.619430e-01 1.296496e+00 -6.150325e-02 1.308018e+00 4.116181e-01 3.295365e+00 -1.563257e-01 3.324650e+00 < Transition dipole moment: 0 -> 4 -4.544408e-03 -4.966529e-02 -8.552528e-02 9.900437e-02 -1.155073e-02 -1.262366e-01 -2.173836e-01 2.516441e-01 > Transition dipole moment: 0 -> 1 -1.489297e-03 2.539434e-05 -1.394295e-06 1.489515e-03 -3.785417e-03 6.454600e-05 -3.543945e-06 3.785969e-03 > Transition dipole moment: 0 -> 2 -3.384410e-02 5.309104e-04 -2.592001e-04 3.384925e-02 -8.602313e-02 1.349440e-03 -6.588212e-04 8.603623e-02 > Transition dipole moment: 0 -> 3 -9.797957e-03 -9.761571e-05 -4.396433e-03 1.073956e-02 -2.490393e-02 -2.481144e-04 -1.117462e-02 2.729724e-02 > Transition dipole moment: 0 -> 4 -1.101258e+00 1.936027e-02 -4.472384e-03 1.101438e+00 -2.799120e+00 4.920890e-02 -1.136767e-02 2.799576e+00 < Core kinetic: 2.165783e-05 5.893441e-04 < Core repulsion: 2.185214e+01 5.946319e+02 > Core kinetic: 3.323918e-02 9.044915e-01 > Core repulsion: 2.180434e+01 5.933311e+02 < (inc. core rep.): -1.202049e+01 -3.270969e+02 < Total: -1.202047e+01 -3.270963e+02 < Error: -1.324459e-07 -3.604065e-06 > (inc. core rep.): 3.756123e+00 1.022101e+02 > Total: 3.789362e+00 1.031146e+02 > Error: 2.656410e-02 7.228518e-01 < Atom coordinates: 0 C 6.703516e-05 3.775872e-02 -4.355121e-06 3.547348e-05 1.998105e-02 -2.304631e-06 < Atom coordinates: 1 C 2.822800e+00 -2.832377e-02 3.780480e-03 1.493762e+00 -1.498829e-02 2.000544e-03 < Atom coordinates: 2 H -6.616152e-01 1.967635e+00 1.878336e-03 -3.501117e-01 1.041228e+00 9.939723e-04 < Atom coordinates: 3 H -6.957185e-01 -9.835319e-01 -1.738450e+00 -3.681583e-01 -5.204627e-01 -9.199481e-01 < Atom coordinates: 4 H -6.993298e-01 -9.841405e-01 1.703726e+00 -3.700694e-01 -5.207847e-01 9.015730e-01 < Atom coordinates: 5 H 3.499743e+00 9.826470e-01 -1.702089e+00 1.851984e+00 5.199944e-01 -9.007069e-01 < Atom coordinates: 6 H 3.458390e+00 9.902078e-01 1.719667e+00 1.830101e+00 5.239954e-01 9.100087e-01 < Atom coordinates: 7 H 3.515059e+00 -1.965662e+00 6.349627e-07 1.860089e+00 -1.040184e+00 3.360078e-07 > Atom coordinates: 0 C -1.885270e-05 3.785092e-02 -2.103222e-06 -9.976419e-06 2.002984e-02 -1.112977e-06 > Atom coordinates: 1 C 2.823276e+00 -2.836827e-02 3.779074e-03 1.494014e+00 -1.501184e-02 1.999800e-03 > Atom coordinates: 2 H -6.669791e-01 1.974204e+00 1.860128e-03 -3.529502e-01 1.044703e+00 9.843372e-04 > Atom coordinates: 3 H -7.013397e-01 -9.872067e-01 -1.743864e+00 -3.711330e-01 -5.224073e-01 -9.228131e-01 > Atom coordinates: 4 H -7.050283e-01 -9.878944e-01 1.709094e+00 -3.730849e-01 -5.227712e-01 9.044138e-01 > Atom coordinates: 5 H 3.503796e+00 9.880623e-01 -1.711110e+00 1.854129e+00 5.228601e-01 -9.054803e-01 > Atom coordinates: 6 H 3.462226e+00 9.956575e-01 1.728752e+00 1.832131e+00 5.268793e-01 9.148160e-01 > Atom coordinates: 7 H 3.519201e+00 -1.976236e+00 -9.494280e-06 1.862281e+00 -1.045779e+00 -5.024156e-06 < Center of Mass: 1.409688e+00 4.008516e-03 9.965587e-04 7.459748e-01 2.121215e-03 5.273562e-04 > Center of Mass: 1.409688e+00 4.008509e-03 9.965586e-04 7.459748e-01 2.121212e-03 5.273561e-04 < Atom momenta: 0 C 4.258478e-03 -2.273332e-03 -2.770292e-04 3.548321e-01 -1.894224e-01 -2.308309e-02 < Atom momenta: 1 C -4.610924e-03 1.404590e-03 6.538062e-05 -3.841992e-01 1.170356e-01 5.447754e-03 < Atom momenta: 2 H -1.124525e-03 1.283050e-03 -6.052734e-05 -9.369960e-02 1.069085e-01 -5.043361e-03 < Atom momenta: 3 H -5.873276e-04 3.760082e-04 5.225300e-04 -4.893830e-02 3.133039e-02 4.353912e-02 < Atom momenta: 4 H -6.987637e-04 1.541510e-04 -2.712274e-04 -5.822357e-02 1.284443e-02 -2.259967e-02 < Atom momenta: 5 H 8.487758e-04 -5.646865e-05 -6.945111e-05 7.072313e-02 -4.705176e-03 -5.786923e-03 < Atom momenta: 6 H 1.019932e-03 -4.638685e-05 8.702515e-05 8.498450e-02 -3.865124e-03 7.251257e-03 < Atom momenta: 7 H 8.943551e-04 -8.416114e-04 3.299320e-06 7.452096e-02 -7.012616e-02 2.749115e-04 > Atom momenta: 0 C -1.144441e-03 3.590471e-03 -1.311420e-04 -9.535906e-02 2.991713e-01 -1.092724e-02 > Atom momenta: 1 C 2.561906e-02 -1.424356e-03 -2.418085e-05 2.134674e+00 -1.186826e-01 -2.014838e-03 > Atom momenta: 2 H -2.968774e-02 3.621100e-02 -1.569008e-04 -2.473692e+00 3.017234e+00 -1.307355e-02 > Atom momenta: 3 H -3.052617e-02 -1.917501e-02 -2.827576e-02 -2.543553e+00 -1.597732e+00 -2.356041e+00 > Atom momenta: 4 H -3.104791e-02 -1.981507e-02 2.827953e-02 -2.587026e+00 -1.651065e+00 2.356355e+00 > Atom momenta: 5 H 2.241753e-02 2.877302e-02 -4.809123e-02 1.867911e+00 2.397474e+00 -4.007139e+00 > Atom momenta: 6 H 2.143093e-02 2.896684e-02 4.845061e-02 1.785704e+00 2.413624e+00 4.037083e+00 > Atom momenta: 7 H 2.293875e-02 -5.712690e-02 -5.092001e-05 1.911341e+00 -4.760024e+00 -4.242843e-03 < Energy of MO: 0 occ -1.296556e+00 -3.528138e+01 < Energy of MO: 1 occ -8.489653e-01 -2.310171e+01 < Energy of MO: 2 occ -5.677154e-01 -1.544845e+01 < Energy of MO: 3 occ -5.624098e-01 -1.530407e+01 < Energy of MO: 4 occ -4.997655e-01 -1.359942e+01 < Energy of MO: 5 occ -4.380615e-01 -1.192036e+01 < Energy of MO: 6 occ -4.317328e-01 -1.174814e+01 < Energy of MO: 7 unocc 1.407206e-01 3.829233e+00 < Energy of MO: 8 unocc 1.509307e-01 4.107066e+00 < Energy of MO: 9 unocc 1.615360e-01 4.395655e+00 < Energy of MO: 10 unocc 1.658863e-01 4.514033e+00 < Energy of MO: 11 unocc 1.793117e-01 4.879357e+00 < Energy of MO: 12 unocc 1.903730e-01 5.180355e+00 < Energy of MO: 13 unocc 1.963307e-01 5.342474e+00 > Energy of MO: 0 occ -3.511643e+00 -9.555743e+01 > Energy of MO: 1 occ -3.064476e+00 -8.338930e+01 > Energy of MO: 2 occ -2.765786e+00 -7.526147e+01 > Energy of MO: 3 occ -2.763945e+00 -7.521137e+01 > Energy of MO: 4 occ -2.669457e+00 -7.264021e+01 > Energy of MO: 5 occ -2.604021e+00 -7.085958e+01 > Energy of MO: 6 occ -2.544164e+00 -6.923078e+01 > Energy of MO: 7 unocc -2.481485e+00 -6.752520e+01 > Energy of MO: 8 unocc -2.446660e+00 -6.657755e+01 > Energy of MO: 9 unocc -2.444742e+00 -6.652535e+01 > Energy of MO: 10 unocc -2.392490e+00 -6.510348e+01 > Energy of MO: 11 unocc -2.042223e+00 -5.557217e+01 > Energy of MO: 12 unocc -1.973804e+00 -5.371037e+01 > Energy of MO: 13 unocc -1.954525e+00 -5.318577e+01 < Electronic energy(SCF): -1.229908e+01 -3.346778e+02 > Electronic energy(SCF): 3.774511e+00 1.027105e+02 < Core repulsion energy: 2.185192e+01 5.946256e+02 > Core repulsion energy: 2.177739e+01 5.925978e+02 < Total Dipole moment(SCF): -1.947338e-02 -3.353082e-02 -1.462152e-02 4.144052e-02 -4.949641e-02 -8.522686e-02 -3.716419e-02 1.053313e-01 > Total Dipole moment(SCF): 6.797385e+00 -1.698553e-01 -1.813656e-02 6.799531e+00 1.727723e+01 -4.317292e-01 -4.609855e-02 1.728269e+01 < Electronic Dipole moment(SCF): 8.144891e-03 -2.236450e-02 -5.183139e-04 2.380712e-02 2.070225e-02 -5.684490e-02 -1.317423e-03 6.051167e-02 > Electronic Dipole moment(SCF): 6.829835e+00 -1.580983e-01 -4.022644e-03 6.831666e+00 1.735971e+01 -4.018459e-01 -1.022454e-02 1.736437e+01 < Core Dipole moment: -2.761827e-02 -1.116632e-02 -1.410320e-02 3.295991e-02 -7.019866e-02 -2.838196e-02 -3.584677e-02 8.377576e-02 > Core Dipole moment: -3.245051e-02 -1.175701e-02 -1.411392e-02 3.728895e-02 -8.248099e-02 -2.988334e-02 -3.587401e-02 9.477907e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.698655e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.685358e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.257290e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.740284e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.819381e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.837335e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.848509e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.337331e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -7.867626e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.554953e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 > > Davidson iter=11 > Dimension of the expansion vectors reaches to the dimension of the CIS-matrix. > Hence, we go to the Direct-CIS. > ====== DONE: Davidson-CIS ===== < Davidson for PM3/PDDG-CIS met convergence criterion(^^b > ====== START: Direct-CIS ===== < ====== DONE: Davidson-CIS ===== > ====== DONE: Direct-CIS ===== < Excitation energies: 1 2.785796e-01 7.580597e+00 -6.391030e-01 (6 -> 9) < Excitation energies: 2 2.791754e-01 7.596811e+00 9.099720e-01 (6 -> 7) < Excitation energies: 3 2.837193e-01 7.720457e+00 9.017899e-01 (5 -> 7) < Excitation energies: 4 2.901015e-01 7.894126e+00 8.681942e-01 (6 -> 8) > Excitation energies: 1 -5.202648e-02 -1.415724e+00 1.313905e-03 (6 -> 7) > Excitation energies: 2 -3.295390e-02 -8.967284e-01 3.083213e-02 (6 -> 7) > Excitation energies: 3 -2.009424e-02 -5.467964e-01 3.314834e-02 (6 -> 8) > Excitation energies: 4 2.635617e-02 7.171935e-01 9.779867e-01 (6 -> 7) < Total dipole moment: 0 -1.947338e-02 -3.353082e-02 -1.462152e-02 4.144052e-02 -4.949641e-02 -8.522686e-02 -3.716419e-02 1.053313e-01 < Total dipole moment: 1 -1.948176e-02 -2.144508e-02 3.882773e-03 2.923194e-02 -4.951769e-02 -5.450797e-02 9.869026e-03 7.430019e-02 < Total dipole moment: 2 -7.201019e-03 -3.581897e-02 -1.052780e-02 3.802220e-02 -1.830317e-02 -9.104277e-02 -2.675900e-02 9.664282e-02 < Total dipole moment: 3 -6.792659e-02 -3.925285e-02 -2.053077e-02 8.109451e-02 -1.726522e-01 -9.977081e-02 -5.218402e-02 2.061217e-01 < Total dipole moment: 4 4.241970e-02 -5.987662e-02 -3.935951e-02 8.326951e-02 1.078202e-01 -1.521912e-01 -1.000419e-01 2.116500e-01 > Total dipole moment: 0 6.797385e+00 -1.698553e-01 -1.813656e-02 6.799531e+00 1.727723e+01 -4.317292e-01 -4.609855e-02 1.728269e+01 > Total dipole moment: 1 6.797387e+00 -1.698553e-01 -1.813655e-02 6.799533e+00 1.727724e+01 -4.317293e-01 -4.609853e-02 1.728269e+01 > Total dipole moment: 2 6.798481e+00 -1.698693e-01 -1.813236e-02 6.800627e+00 1.728002e+01 -4.317649e-01 -4.608787e-02 1.728547e+01 > Total dipole moment: 3 6.798766e+00 -1.698924e-01 -1.814443e-02 6.800912e+00 1.728074e+01 -4.318235e-01 -4.611856e-02 1.728620e+01 > Total dipole moment: 4 7.897106e+00 -1.839166e-01 -1.389238e-02 7.899260e+00 2.007245e+01 -4.674696e-01 -3.531093e-02 2.007792e+01 < Electronic dipole moment: 0 8.144891e-03 -2.236450e-02 -5.183139e-04 2.380712e-02 2.070225e-02 -5.684490e-02 -1.317423e-03 6.051167e-02 < Electronic dipole moment: 1 8.136516e-03 -1.027876e-02 1.798597e-02 2.225649e-02 2.068096e-02 -2.612602e-02 4.571580e-02 5.657036e-02 < Electronic dipole moment: 2 2.041725e-02 -2.465265e-02 3.575404e-03 3.220871e-02 5.189549e-02 -6.266081e-02 9.087772e-03 8.186640e-02 < Electronic dipole moment: 3 -4.030832e-02 -2.808653e-02 -6.427566e-03 4.954722e-02 -1.024535e-01 -7.138886e-02 -1.633725e-02 1.259365e-01 < Electronic dipole moment: 4 7.003798e-02 -4.871030e-02 -2.525631e-02 8.897130e-02 1.780188e-01 -1.238093e-01 -6.419514e-02 2.261425e-01 > Electronic dipole moment: 0 6.829835e+00 -1.580983e-01 -4.022644e-03 6.831666e+00 1.735971e+01 -4.018459e-01 -1.022454e-02 1.736437e+01 > Electronic dipole moment: 1 6.829837e+00 -1.580983e-01 -4.022637e-03 6.831668e+00 1.735972e+01 -4.018459e-01 -1.022452e-02 1.736437e+01 > Electronic dipole moment: 2 6.830931e+00 -1.581123e-01 -4.018443e-03 6.832762e+00 1.736250e+01 -4.018816e-01 -1.021386e-02 1.736715e+01 > Electronic dipole moment: 3 6.831216e+00 -1.581354e-01 -4.030516e-03 6.833047e+00 1.736322e+01 -4.019402e-01 -1.024455e-02 1.736788e+01 > Electronic dipole moment: 4 7.929557e+00 -1.721596e-01 2.215330e-04 7.931425e+00 2.015493e+01 -4.375862e-01 5.630808e-04 2.015968e+01 < Transition dipole moment: 0 -> 1 -1.346680e-01 -2.085309e-01 -7.067457e-02 2.580998e-01 -3.422920e-01 -5.300328e-01 -1.796369e-01 6.560244e-01 < Transition dipole moment: 0 -> 2 -3.069992e-02 -4.950372e-02 -1.306719e+00 1.308017e+00 -7.803142e-02 -1.258259e-01 -3.321349e+00 3.324647e+00 < Transition dipole moment: 0 -> 3 1.616310e-01 1.296695e+00 -6.143354e-02 1.308173e+00 4.108252e-01 3.295872e+00 -1.561485e-01 3.325046e+00 < Transition dipole moment: 0 -> 4 -4.537740e-03 -4.958913e-02 -8.539774e-02 9.885569e-02 -1.153379e-02 -1.260430e-01 -2.170594e-01 2.512661e-01 > Transition dipole moment: 0 -> 1 -1.472374e-03 2.523405e-05 -1.300069e-06 1.472591e-03 -3.742403e-03 6.413857e-05 -3.304447e-06 3.742954e-03 > Transition dipole moment: 0 -> 2 -3.450715e-02 5.443565e-04 -2.591367e-04 3.451242e-02 -8.770846e-02 1.383616e-03 -6.586598e-04 8.772184e-02 > Transition dipole moment: 0 -> 3 -9.615576e-03 -1.021886e-04 -4.615088e-03 1.066625e-02 -2.444036e-02 -2.597376e-04 -1.173039e-02 2.711090e-02 > Transition dipole moment: 0 -> 4 -1.096279e+00 1.936106e-02 -4.360366e-03 1.096459e+00 -2.786464e+00 4.921093e-02 -1.108295e-02 2.786920e+00 < Core kinetic: 3.380019e-05 9.197574e-04 < Core repulsion: 2.185192e+01 5.946256e+02 > Core kinetic: 5.177742e-02 1.408947e+00 > Core repulsion: 2.177739e+01 5.925978e+02 < (inc. core rep.): -1.202050e+01 -3.270972e+02 < Total: -1.202047e+01 -3.270963e+02 < Error: -1.510680e-07 -4.110801e-06 > (inc. core rep.): 3.722485e+00 1.012948e+02 > Total: 3.774262e+00 1.027037e+02 > Error: 4.166372e-02 1.133737e+00 < Atom coordinates: 0 C 1.047258e-04 3.773860e-02 -6.808283e-06 5.541849e-05 1.997041e-02 -3.602788e-06 < Atom coordinates: 1 C 2.822760e+00 -2.831134e-02 3.781059e-03 1.493740e+00 -1.498172e-02 2.000850e-03 < Atom coordinates: 2 H -6.617339e-01 1.967770e+00 1.871957e-03 -3.501745e-01 1.041299e+00 9.905969e-04 < Atom coordinates: 3 H -6.957804e-01 -9.834923e-01 -1.738395e+00 -3.681911e-01 -5.204417e-01 -9.199190e-01 < Atom coordinates: 4 H -6.994035e-01 -9.841242e-01 1.703698e+00 -3.701084e-01 -5.207761e-01 9.015579e-01 < Atom coordinates: 5 H 3.499833e+00 9.826411e-01 -1.702097e+00 1.852032e+00 5.199913e-01 -9.007108e-01 < Atom coordinates: 6 H 3.458498e+00 9.902029e-01 1.719676e+00 1.830158e+00 5.239928e-01 9.100135e-01 < Atom coordinates: 7 H 3.515153e+00 -1.965751e+00 9.796026e-07 1.860139e+00 -1.040231e+00 5.183833e-07 > Atom coordinates: 0 C -2.879815e-05 3.788272e-02 -3.255698e-06 -1.523932e-05 2.004667e-02 -1.722841e-06 > Atom coordinates: 1 C 2.823503e+00 -2.838088e-02 3.778859e-03 1.494134e+00 -1.501852e-02 1.999686e-03 > Atom coordinates: 2 H -6.701104e-01 1.978021e+00 1.843610e-03 -3.546071e-01 1.046723e+00 9.755965e-04 > Atom coordinates: 3 H -7.045596e-01 -9.892284e-01 -1.746845e+00 -3.728369e-01 -5.234771e-01 -9.243906e-01 > Atom coordinates: 4 H -7.083032e-01 -9.899835e-01 1.712076e+00 -3.748179e-01 -5.238767e-01 9.059914e-01 > Atom coordinates: 5 H 3.506160e+00 9.910968e-01 -1.716182e+00 1.855380e+00 5.244658e-01 -9.081642e-01 > Atom coordinates: 6 H 3.464486e+00 9.987124e-01 1.733861e+00 1.833327e+00 5.284959e-01 9.175200e-01 > Atom coordinates: 7 H 3.521620e+00 -1.982260e+00 -1.487995e-05 1.863561e+00 -1.048967e+00 -7.874132e-06 < Center of Mass: 1.409688e+00 4.008517e-03 9.965590e-04 7.459748e-01 2.121216e-03 5.273563e-04 > Center of Mass: 1.409688e+00 4.008506e-03 9.965588e-04 7.459748e-01 2.121210e-03 5.273562e-04 < Atom momenta: 0 C 5.321407e-03 -2.839336e-03 -3.466308e-04 4.433992e-01 -2.365839e-01 -2.888255e-02 < Atom momenta: 1 C -5.761933e-03 1.754411e-03 8.182216e-05 -4.801055e-01 1.461840e-01 6.817724e-03 < Atom momenta: 2 H -1.404785e-03 1.601697e-03 -7.541656e-05 -1.170519e-01 1.334593e-01 -6.283986e-03 < Atom momenta: 3 H -7.336608e-04 4.700437e-04 6.532610e-04 -6.113132e-02 3.916578e-02 5.443212e-02 < Atom momenta: 4 H -8.734563e-04 1.927275e-04 -3.386410e-04 -7.277960e-02 1.605877e-02 -2.821682e-02 < Atom momenta: 5 H 1.060837e-03 -7.074039e-05 -8.668343e-05 8.839286e-02 -5.894350e-03 -7.222783e-03 < Atom momenta: 6 H 1.274171e-03 -5.824688e-05 1.082708e-04 1.061686e-01 -4.853345e-03 9.021520e-03 < Atom momenta: 7 H 1.117420e-03 -1.050556e-03 4.017797e-06 9.310758e-02 -8.753619e-02 3.347777e-04 > Atom momenta: 0 C -1.363165e-03 4.496619e-03 -1.609588e-04 -1.135839e-01 3.746749e-01 -1.341168e-02 > Atom momenta: 1 C 3.199211e-02 -1.783582e-03 -3.040259e-05 2.665701e+00 -1.486146e-01 -2.533256e-03 > Atom momenta: 2 H -3.706993e-02 4.515165e-02 -1.949267e-04 -3.088804e+00 3.762202e+00 -1.624201e-02 > Atom momenta: 3 H -3.812303e-02 -2.392033e-02 -3.526599e-02 -3.176551e+00 -1.993130e+00 -2.938492e+00 > Atom momenta: 4 H -3.877382e-02 -2.471603e-02 3.526748e-02 -3.230777e+00 -2.059431e+00 2.938617e+00 > Atom momenta: 5 H 2.797370e-02 3.591820e-02 -6.003325e-02 2.330872e+00 2.992837e+00 -5.002192e+00 > Atom momenta: 6 H 2.674216e-02 3.616087e-02 6.048208e-02 2.228255e+00 3.013057e+00 5.039590e+00 > Atom momenta: 7 H 2.862198e-02 -7.130739e-02 -6.403855e-05 2.384889e+00 -5.941595e+00 -5.335928e-03 ------------------------------------------------ ------ Test of PM3/PDDG/Steepest Descent ------ ------------------------------------------------ >>> C2H6 <<< MPI processes: 1 MKL_NUM_THREADS:1 OMP_NUM_THREADS:1 command: ../src/molds < c2h6_pm3pddg_opt_steepest.in > temp.dat command: diff c2h6_pm3pddg_opt_steepest.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < < < < PM3/PDDG-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.259927e+00 -3.428464e+01 < Energy of MO: 1 occ -8.922997e-01 -2.428091e+01 < Energy of MO: 2 occ -5.710686e-01 -1.553969e+01 < Energy of MO: 3 occ -5.495756e-01 -1.495483e+01 < Energy of MO: 4 occ -4.834403e-01 -1.315518e+01 < Energy of MO: 5 occ -4.681431e-01 -1.273892e+01 < Energy of MO: 6 occ -4.113055e-01 -1.119228e+01 < Energy of MO: 7 unocc 9.040467e-02 2.460056e+00 < Energy of MO: 8 unocc 1.450769e-01 3.947774e+00 < Energy of MO: 9 unocc 1.572433e-01 4.278841e+00 < Energy of MO: 10 unocc 1.819101e-01 4.950066e+00 < Energy of MO: 11 unocc 1.930776e-01 5.253950e+00 < Energy of MO: 12 unocc 1.943505e-01 5.288589e+00 < Energy of MO: 13 unocc 2.057982e-01 5.600099e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.224512e+01 -3.332094e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.142362e+01 5.829710e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -6.283124e-02 1.128582e-01 -1.941971e-02 1.306211e-01 -1.597011e-01 2.868571e-01 -4.935998e-02 3.320058e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 1.808337e-01 2.553054e-01 -1.941971e-02 3.134626e-01 4.596334e-01 6.489217e-01 -4.935998e-02 7.967426e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -2.436649e-01 -1.424472e-01 -5.273559e-16 2.822477e-01 -6.193345e-01 -3.620646e-01 -1.340405e-15 7.174023e-01 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -3.160704e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.859411e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 1.131423e-01 < Mulliken charge(SCF): 0 3 H 1.000000e+00 9.015896e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 9.227289e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 9.979265e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 9.775077e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 1.088939e-01 < < ********** DONE: PM3/PDDG-SCF ********** < < < < ========== START: Steepest Descent step 1 < < Number of Line search steps: 4 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C -1.589912e-01 1.879736e-01 -2.051170e-02 -8.413452e-02 9.947136e-02 -1.085432e-02 < Atom coordinates: 1 C 3.159995e+00 -3.644185e-04 -1.683845e-01 1.672197e+00 -1.928420e-04 -8.910524e-02 < Atom coordinates: 2 H -7.458467e-01 2.160069e+00 -3.864139e-03 -3.946851e-01 1.143059e+00 -2.044814e-03 < Atom coordinates: 3 H -5.810380e-01 -9.268948e-01 -1.695602e+00 -3.074721e-01 -4.904916e-01 -8.972737e-01 < Atom coordinates: 4 H -7.691618e-01 -9.677705e-01 1.687068e+00 -4.070229e-01 -5.121221e-01 8.927582e-01 < Atom coordinates: 5 H 3.800798e+00 1.118618e+00 -1.960094e+00 2.011295e+00 5.919469e-01 -1.037237e+00 < Atom coordinates: 6 H 3.593669e+00 1.017036e+00 1.591912e+00 1.901688e+00 5.381921e-01 8.424033e-01 < Atom coordinates: 7 H 3.407339e+00 -2.086228e+00 -1.872490e-01 1.803086e+00 -1.103984e+00 -9.908790e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.490538e+00 8.549148e-02 -9.448632e-02 7.887586e-01 4.524014e-02 -5.000001e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.490541e+00 8.549388e-02 -9.448631e-02 7.887601e-01 4.524141e-02 -5.000000e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.219627e+00 -3.318800e+01 < Energy of MO: 1 occ -8.641984e-01 -2.351622e+01 < Energy of MO: 2 occ -5.571492e-01 -1.516092e+01 < Energy of MO: 3 occ -5.350113e-01 -1.455851e+01 < Energy of MO: 4 occ -4.662780e-01 -1.268817e+01 < Energy of MO: 5 occ -4.550403e-01 -1.238238e+01 < Energy of MO: 6 occ -4.227500e-01 -1.150370e+01 < Energy of MO: 7 unocc 1.043408e-01 2.839281e+00 < Energy of MO: 8 unocc 1.366743e-01 3.719126e+00 < Energy of MO: 9 unocc 1.517793e-01 4.130157e+00 < Energy of MO: 10 unocc 1.708684e-01 4.649604e+00 < Energy of MO: 11 unocc 1.813610e-01 4.935123e+00 < Energy of MO: 12 unocc 1.836028e-01 4.996128e+00 < Energy of MO: 13 unocc 1.952250e-01 5.312384e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.226407e+01 -3.337249e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.088410e+01 5.682897e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): 2.787559e-01 8.917674e-02 -4.031188e-02 2.954359e-01 7.085269e-01 2.266647e-01 -1.024626e-01 7.509233e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 4.365507e-01 2.208253e-01 -3.970657e-02 4.908329e-01 1.109601e+00 5.612820e-01 -1.009241e-01 1.247573e+00 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -1.577949e-01 -1.316485e-01 -6.053041e-04 2.055016e-01 -4.010746e-01 -3.346172e-01 -1.538530e-03 5.223332e-01 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -3.026703e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.837785e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 1.064646e-01 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.691117e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 9.134617e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 1.017840e-01 < Mulliken charge(SCF): 0 6 H 1.000000e+00 9.512231e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 1.048206e-01 < < < ====== Optimization Logs ====== < Energy difference: -1.894450e-02 [a.u.] < Max gradient: 8.010146e-02 [a.u.] < Rms gradient: 2.656751e-02 [a.u.] < < < < ========== START: Steepest Descent step 2 < < Number of Line search steps: 6 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C -1.209383e-01 1.727514e-01 -1.693594e-02 -6.399779e-02 9.141612e-02 -8.962112e-03 < Atom coordinates: 1 C 3.118393e+00 1.239389e-02 -1.739550e-01 1.650183e+00 6.558565e-03 -9.205304e-02 < Atom coordinates: 2 H -7.609495e-01 2.134094e+00 -8.605988e-03 -4.026771e-01 1.129314e+00 -4.554093e-03 < Atom coordinates: 3 H -6.779752e-01 -8.852928e-01 -1.710082e+00 -3.587690e-01 -4.684768e-01 -9.049366e-01 < Atom coordinates: 4 H -7.344374e-01 -8.452208e-01 1.565194e+00 -3.886475e-01 -4.472716e-01 8.282648e-01 < Atom coordinates: 5 H 3.749936e+00 9.708361e-01 -1.757265e+00 1.984381e+00 5.137443e-01 -9.299047e-01 < Atom coordinates: 6 H 3.682547e+00 9.678005e-01 1.551298e+00 1.948720e+00 5.121380e-01 8.209113e-01 < Atom coordinates: 7 H 3.488945e+00 -1.998017e+00 -1.845879e-01 1.846270e+00 -1.057305e+00 -9.767969e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.490538e+00 8.549184e-02 -9.448603e-02 7.887589e-01 4.524033e-02 -4.999985e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.490541e+00 8.549388e-02 -9.448631e-02 7.887601e-01 4.524141e-02 -5.000000e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.250372e+00 -3.402461e+01 < Energy of MO: 1 occ -8.889077e-01 -2.418860e+01 < Energy of MO: 2 occ -5.561283e-01 -1.513314e+01 < Energy of MO: 3 occ -5.478601e-01 -1.490815e+01 < Energy of MO: 4 occ -4.675701e-01 -1.272333e+01 < Energy of MO: 5 occ -4.626647e-01 -1.258985e+01 < Energy of MO: 6 occ -4.404638e-01 -1.198573e+01 < Energy of MO: 7 unocc 1.113903e-01 3.031109e+00 < Energy of MO: 8 unocc 1.510486e-01 4.110276e+00 < Energy of MO: 9 unocc 1.615908e-01 4.397143e+00 < Energy of MO: 10 unocc 1.781252e-01 4.847073e+00 < Energy of MO: 11 unocc 1.836470e-01 4.997329e+00 < Energy of MO: 12 unocc 1.915627e-01 5.212729e+00 < Energy of MO: 13 unocc 1.989566e-01 5.413928e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.227788e+01 -3.341007e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.131180e+01 5.799282e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): 1.926837e-02 8.192180e-02 -6.006433e-03 8.437137e-02 4.897533e-02 2.082245e-01 -1.526683e-02 2.144507e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 1.489527e-01 1.940552e-01 -2.120060e-02 2.455480e-01 3.786002e-01 4.932393e-01 -5.388657e-02 6.241209e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -1.296844e-01 -1.121334e-01 1.519417e-02 1.721128e-01 -3.296249e-01 -2.850148e-01 3.861974e-02 4.374671e-01 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.813524e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.665799e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.846938e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.344016e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.806823e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 9.404444e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.854761e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.536241e-02 < < < ====== Optimization Logs ====== < Energy difference: -1.381018e-02 [a.u.] < Max gradient: 9.482919e-02 [a.u.] < Rms gradient: 2.952153e-02 [a.u.] < < < < ========== START: Steepest Descent step 3 < < Number of Line search steps: 4 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C -9.540717e-02 1.732691e-01 -2.979664e-02 -5.048730e-02 9.169007e-02 -1.576770e-02 < Atom coordinates: 1 C 3.087051e+00 1.083755e-02 -1.599654e-01 1.633597e+00 5.734986e-03 -8.465002e-02 < Atom coordinates: 2 H -7.590517e-01 2.117909e+00 -1.053331e-02 -4.016728e-01 1.120749e+00 -5.573987e-03 < Atom coordinates: 3 H -7.114849e-01 -8.574202e-01 -1.703200e+00 -3.765016e-01 -4.537272e-01 -9.012946e-01 < Atom coordinates: 4 H -7.729055e-01 -8.872003e-01 1.664999e+00 -4.090040e-01 -4.694862e-01 8.810797e-01 < Atom coordinates: 5 H 3.805469e+00 1.031717e+00 -1.879111e+00 2.013768e+00 5.459611e-01 -9.943829e-01 < Atom coordinates: 6 H 3.725685e+00 9.582550e-01 1.556092e+00 1.971548e+00 5.070867e-01 8.234485e-01 < Atom coordinates: 7 H 3.529617e+00 -2.006680e+00 -1.857549e-01 1.867793e+00 -1.061889e+00 -9.829726e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.490539e+00 8.549199e-02 -9.448619e-02 7.887593e-01 4.524041e-02 -4.999994e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.490541e+00 8.549388e-02 -9.448631e-02 7.887601e-01 4.524141e-02 -5.000000e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.238200e+00 -3.369341e+01 < Energy of MO: 1 occ -8.767396e-01 -2.385749e+01 < Energy of MO: 2 occ -5.522342e-01 -1.502718e+01 < Energy of MO: 3 occ -5.413418e-01 -1.473078e+01 < Energy of MO: 4 occ -4.621801e-01 -1.257666e+01 < Energy of MO: 5 occ -4.570485e-01 -1.243702e+01 < Energy of MO: 6 occ -4.452256e-01 -1.211530e+01 < Energy of MO: 7 unocc 1.170741e-01 3.185774e+00 < Energy of MO: 8 unocc 1.487476e-01 4.047659e+00 < Energy of MO: 9 unocc 1.625466e-01 4.423155e+00 < Energy of MO: 10 unocc 1.707946e-01 4.647594e+00 < Energy of MO: 11 unocc 1.774433e-01 4.828517e+00 < Energy of MO: 12 unocc 1.877482e-01 5.108929e+00 < Energy of MO: 13 unocc 1.942047e-01 5.284622e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.228536e+01 -3.343042e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.113921e+01 5.752317e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): 9.774238e-02 6.971060e-02 -1.685744e-02 1.212325e-01 2.484364e-01 1.771867e-01 -4.284734e-02 3.081423e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 1.814052e-01 1.736175e-01 -2.310969e-02 2.521606e-01 4.610862e-01 4.412919e-01 -5.873899e-02 6.409284e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -8.366284e-02 -1.039069e-01 6.252254e-03 1.335485e-01 -2.126498e-01 -2.641051e-01 1.589165e-02 3.394466e-01 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.745201e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.647373e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.541348e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.284243e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.763137e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 9.351590e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.722803e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.262613e-02 < < < ====== Optimization Logs ====== < Energy difference: -7.480276e-03 [a.u.] < Max gradient: 6.881048e-02 [a.u.] < Rms gradient: 2.078265e-02 [a.u.] < < < < ========== START: Steepest Descent step 4 < < Number of Line search steps: 7 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C -5.632532e-02 1.612673e-01 -2.907439e-02 -2.980607e-02 8.533896e-02 -1.538550e-02 < Atom coordinates: 1 C 3.044816e+00 2.071198e-02 -1.618378e-01 1.611247e+00 1.096031e-02 -8.564086e-02 < Atom coordinates: 2 H -7.562386e-01 2.111895e+00 -1.152178e-02 -4.001842e-01 1.117567e+00 -6.097063e-03 < Atom coordinates: 3 H -7.656619e-01 -8.295934e-01 -1.704601e+00 -4.051708e-01 -4.390019e-01 -9.020362e-01 < Atom coordinates: 4 H -7.356699e-01 -8.078896e-01 1.579666e+00 -3.892998e-01 -4.275168e-01 8.359234e-01 < Atom coordinates: 5 H 3.757690e+00 9.469187e-01 -1.758323e+00 1.988484e+00 5.010878e-01 -9.304646e-01 < Atom coordinates: 6 H 3.779529e+00 9.360282e-01 1.539088e+00 2.000040e+00 4.953248e-01 8.144502e-01 < Atom coordinates: 7 H 3.575275e+00 -1.975418e+00 -1.881052e-01 1.891954e+00 -1.045346e+00 -9.954097e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.490540e+00 8.549229e-02 -9.448603e-02 7.887596e-01 4.524057e-02 -4.999985e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.490541e+00 8.549388e-02 -9.448631e-02 7.887601e-01 4.524141e-02 -5.000000e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.259164e+00 -3.426388e+01 < Energy of MO: 1 occ -8.874895e-01 -2.415001e+01 < Energy of MO: 2 occ -5.516037e-01 -1.501002e+01 < Energy of MO: 3 occ -5.488317e-01 -1.493459e+01 < Energy of MO: 4 occ -4.753931e-01 -1.293621e+01 < Energy of MO: 5 occ -4.543868e-01 -1.236459e+01 < Energy of MO: 6 occ -4.484029e-01 -1.220176e+01 < Energy of MO: 7 unocc 1.229280e-01 3.345069e+00 < Energy of MO: 8 unocc 1.554357e-01 4.229655e+00 < Energy of MO: 9 unocc 1.682249e-01 4.577670e+00 < Energy of MO: 10 unocc 1.718279e-01 4.675712e+00 < Energy of MO: 11 unocc 1.788872e-01 4.867807e+00 < Energy of MO: 12 unocc 1.910742e-01 5.199435e+00 < Energy of MO: 13 unocc 1.968755e-01 5.357299e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.229133e+01 -3.344669e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.142263e+01 5.829442e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): 2.303930e-03 5.769916e-02 1.859261e-03 5.777506e-02 5.856008e-03 1.466567e-01 4.725771e-03 1.468496e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 6.098728e-02 1.447560e-01 -1.350278e-02 1.576581e-01 1.550142e-01 3.679331e-01 -3.432064e-02 4.007269e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -5.868335e-02 -8.705681e-02 1.536204e-02 1.061066e-01 -1.491582e-01 -2.212764e-01 3.904641e-02 2.696962e-01 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.629476e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.564438e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.074843e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.190882e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.557112e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.884496e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.462172e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.769639e-02 < < < ====== Optimization Logs ====== < Energy difference: -5.979000e-03 [a.u.] < Max gradient: 7.027735e-02 [a.u.] < Rms gradient: 2.261648e-02 [a.u.] < < < < ========== START: Steepest Descent step 5 < < Number of Line search steps: 4 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C -3.612181e-02 1.629263e-01 -3.862236e-02 -1.911484e-02 8.621687e-02 -2.043807e-02 < Atom coordinates: 1 C 3.021589e+00 1.778478e-02 -1.505978e-01 1.598956e+00 9.411302e-03 -7.969290e-02 < Atom coordinates: 2 H -7.435353e-01 2.097279e+00 -1.332350e-02 -3.934619e-01 1.109832e+00 -7.050491e-03 < Atom coordinates: 3 H -7.768039e-01 -8.145924e-01 -1.698866e+00 -4.110669e-01 -4.310637e-01 -8.990010e-01 < Atom coordinates: 4 H -7.624398e-01 -8.454972e-01 1.658766e+00 -4.034658e-01 -4.474178e-01 8.777811e-01 < Atom coordinates: 5 H 3.795140e+00 9.994436e-01 -1.856365e+00 2.008302e+00 5.288828e-01 -9.823462e-01 < Atom coordinates: 6 H 3.791768e+00 9.276852e-01 1.533668e+00 2.006517e+00 4.909099e-01 8.115820e-01 < Atom coordinates: 7 H 3.586837e+00 -1.967261e+00 -1.878467e-01 1.898073e+00 -1.041030e+00 -9.940417e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.490540e+00 8.549248e-02 -9.448627e-02 7.887598e-01 4.524067e-02 -4.999998e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.490541e+00 8.549388e-02 -9.448631e-02 7.887601e-01 4.524141e-02 -5.000000e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.252544e+00 -3.408372e+01 < Energy of MO: 1 occ -8.777182e-01 -2.388412e+01 < Energy of MO: 2 occ -5.504053e-01 -1.497741e+01 < Energy of MO: 3 occ -5.446352e-01 -1.482040e+01 < Energy of MO: 4 occ -4.798409e-01 -1.305724e+01 < Energy of MO: 5 occ -4.487775e-01 -1.221195e+01 < Energy of MO: 6 occ -4.443223e-01 -1.209072e+01 < Energy of MO: 7 unocc 1.253271e-01 3.410350e+00 < Energy of MO: 8 unocc 1.534930e-01 4.176789e+00 < Energy of MO: 9 unocc 1.668008e-01 4.538916e+00 < Energy of MO: 10 unocc 1.710886e-01 4.655594e+00 < Energy of MO: 11 unocc 1.727407e-01 4.700551e+00 < Energy of MO: 12 unocc 1.891916e-01 5.148206e+00 < Energy of MO: 13 unocc 1.932064e-01 5.257455e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.229529e+01 -3.345744e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.132225e+01 5.802126e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): 4.453826e-02 5.295301e-02 -1.218043e-02 7.025696e-02 1.132050e-01 1.345932e-01 -3.095958e-02 1.785754e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 7.927364e-02 1.299654e-01 -1.414075e-02 1.528897e-01 2.014935e-01 3.303391e-01 -3.594222e-02 3.886070e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -3.473538e-02 -7.701237e-02 1.960322e-03 8.450618e-02 -8.828855e-02 -1.957460e-01 4.982642e-03 2.147933e-01 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.608003e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.567241e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.962150e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.221616e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.550624e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.875100e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.458416e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.684537e-02 < < < ====== Optimization Logs ====== < Energy difference: -3.950126e-03 [a.u.] < Max gradient: 4.878793e-02 [a.u.] < Rms gradient: 1.503505e-02 [a.u.] < < < < ========== START: Steepest Descent step 6 < < Number of Line search steps: 6 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C -1.158354e-02 1.559952e-01 -3.736464e-02 -6.129745e-03 8.254909e-02 -1.977251e-02 < Atom coordinates: 1 C 2.996250e+00 2.361259e-02 -1.530228e-01 1.585547e+00 1.249524e-02 -8.097617e-02 < Atom coordinates: 2 H -7.314215e-01 2.099240e+00 -1.282094e-02 -3.870516e-01 1.110870e+00 -6.784549e-03 < Atom coordinates: 3 H -7.933880e-01 -8.033605e-01 -1.697407e+00 -4.198429e-01 -4.251201e-01 -8.982291e-01 < Atom coordinates: 4 H -7.295802e-01 -8.006312e-01 1.600654e+00 -3.860772e-01 -4.236758e-01 8.470297e-01 < Atom coordinates: 5 H 3.749314e+00 9.501598e-01 -1.776866e+00 1.984051e+00 5.028029e-01 -9.402770e-01 < Atom coordinates: 6 H 3.806063e+00 9.216258e-01 1.526530e+00 2.014082e+00 4.877034e-01 8.078048e-01 < Atom coordinates: 7 H 3.599523e+00 -1.956824e+00 -1.901431e-01 1.904785e+00 -1.035507e+00 -1.006194e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.490540e+00 8.549264e-02 -9.448610e-02 7.887599e-01 4.524075e-02 -4.999989e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.490541e+00 8.549388e-02 -9.448631e-02 7.887601e-01 4.524141e-02 -5.000000e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.267188e+00 -3.448221e+01 < Energy of MO: 1 occ -8.827680e-01 -2.402153e+01 < Energy of MO: 2 occ -5.514717e-01 -1.500643e+01 < Energy of MO: 3 occ -5.501391e-01 -1.497017e+01 < Energy of MO: 4 occ -4.886534e-01 -1.329704e+01 < Energy of MO: 5 occ -4.472434e-01 -1.217021e+01 < Energy of MO: 6 occ -4.442395e-01 -1.208847e+01 < Energy of MO: 7 unocc 1.285892e-01 3.499117e+00 < Energy of MO: 8 unocc 1.569805e-01 4.271691e+00 < Energy of MO: 9 unocc 1.680889e-01 4.573970e+00 < Energy of MO: 10 unocc 1.698895e-01 4.622965e+00 < Energy of MO: 11 unocc 1.779399e-01 4.842031e+00 < Energy of MO: 12 unocc 1.915010e-01 5.211050e+00 < Energy of MO: 13 unocc 1.949273e-01 5.304285e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.229796e+01 -3.346473e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.151814e+01 5.855431e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -3.393292e-04 4.227576e-02 2.572331e-03 4.235531e-02 -8.624890e-04 1.074543e-01 6.538215e-03 1.076565e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 2.805532e-02 1.105496e-01 -8.633435e-03 1.143803e-01 7.130953e-02 2.809890e-01 -2.194401e-02 2.907257e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -2.839465e-02 -6.827379e-02 1.120577e-02 7.478727e-02 -7.217202e-02 -1.735347e-01 2.848222e-02 1.900903e-01 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.570858e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.541545e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.782890e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.228994e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.486806e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.701350e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.400667e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.523324e-02 < < < ====== Optimization Logs ====== < Energy difference: -2.678395e-03 [a.u.] < Max gradient: 4.763976e-02 [a.u.] < Rms gradient: 1.488627e-02 [a.u.] < < < < ========== START: Steepest Descent step 7 < < Number of Line search steps: 5 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 6.755433e-03 1.569567e-01 -4.436904e-02 3.574821e-03 8.305788e-02 -2.347908e-02 < Atom coordinates: 1 C 2.976006e+00 2.120396e-02 -1.444687e-01 1.574835e+00 1.122065e-02 -7.644953e-02 < Atom coordinates: 2 H -7.145512e-01 2.088994e+00 -1.436888e-02 -3.781242e-01 1.105448e+00 -7.603686e-03 < Atom coordinates: 3 H -7.972821e-01 -7.933996e-01 -1.694070e+00 -4.219035e-01 -4.198490e-01 -8.964634e-01 < Atom coordinates: 4 H -7.448222e-01 -8.272737e-01 1.657313e+00 -3.941429e-01 -4.377744e-01 8.770123e-01 < Atom coordinates: 5 H 3.770634e+00 9.901233e-01 -1.849212e+00 1.995334e+00 5.239507e-01 -9.785607e-01 < Atom coordinates: 6 H 3.807616e+00 9.161067e-01 1.521303e+00 2.014904e+00 4.847828e-01 8.050390e-01 < Atom coordinates: 7 H 3.601621e+00 -1.947091e+00 -1.894915e-01 1.905896e+00 -1.030356e+00 -1.002746e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.490540e+00 8.549285e-02 -9.448633e-02 7.887600e-01 4.524087e-02 -5.000001e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.490541e+00 8.549388e-02 -9.448631e-02 7.887601e-01 4.524141e-02 -5.000000e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.264359e+00 -3.440523e+01 < Energy of MO: 1 occ -8.750977e-01 -2.381281e+01 < Energy of MO: 2 occ -5.515040e-01 -1.500731e+01 < Energy of MO: 3 occ -5.476354e-01 -1.490204e+01 < Energy of MO: 4 occ -4.931234e-01 -1.341868e+01 < Energy of MO: 5 occ -4.429096e-01 -1.205228e+01 < Energy of MO: 6 occ -4.401054e-01 -1.197597e+01 < Energy of MO: 7 unocc 1.300017e-01 3.537555e+00 < Energy of MO: 8 unocc 1.553233e-01 4.226597e+00 < Energy of MO: 9 unocc 1.640492e-01 4.464041e+00 < Energy of MO: 10 unocc 1.679956e-01 4.571428e+00 < Energy of MO: 11 unocc 1.781727e-01 4.848366e+00 < Energy of MO: 12 unocc 1.898298e-01 5.165572e+00 < Energy of MO: 13 unocc 1.931191e-01 5.255079e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.229957e+01 -3.346911e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.146853e+01 5.841931e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): 2.683149e-02 3.928026e-02 -1.009085e-02 4.862811e-02 6.819886e-02 9.984048e-02 -2.564840e-02 1.236003e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 4.013861e-02 9.609210e-02 -9.022340e-03 1.045285e-01 1.020222e-01 2.442418e-01 -2.293250e-02 2.656849e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -1.330712e-02 -5.681184e-02 -1.068513e-03 5.835929e-02 -3.382334e-02 -1.444013e-01 -2.715891e-03 1.483345e-01 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.561101e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.545439e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.723223e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.281361e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.471121e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.667295e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.427170e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.495229e-02 < < < ====== Optimization Logs ====== < Energy difference: -1.611112e-03 [a.u.] < Max gradient: 2.972174e-02 [a.u.] < Rms gradient: 1.003861e-02 [a.u.] < < < < ========== START: Steepest Descent step 8 < < Number of Line search steps: 5 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 1.938528e-02 1.525672e-01 -4.228688e-02 1.025825e-02 8.073508e-02 -2.237725e-02 < Atom coordinates: 1 C 2.963497e+00 2.498903e-02 -1.476147e-01 1.568215e+00 1.322363e-02 -7.811434e-02 < Atom coordinates: 2 H -7.040454e-01 2.094331e+00 -1.351189e-02 -3.725648e-01 1.108272e+00 -7.150185e-03 < Atom coordinates: 3 H -8.006920e-01 -7.896884e-01 -1.693680e+00 -4.237080e-01 -4.178851e-01 -8.962570e-01 < Atom coordinates: 4 H -7.178353e-01 -7.967371e-01 1.611635e+00 -3.798621e-01 -4.216151e-01 8.528405e-01 < Atom coordinates: 5 H 3.732257e+00 9.551753e-01 -1.788114e+00 1.975025e+00 5.054570e-01 -9.462289e-01 < Atom coordinates: 6 H 3.808546e+00 9.161751e-01 1.519096e+00 2.015396e+00 4.848190e-01 8.038712e-01 < Atom coordinates: 7 H 3.603550e+00 -1.944591e+00 -1.912698e-01 1.906917e+00 -1.029033e+00 -1.012156e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.490540e+00 8.549293e-02 -9.448617e-02 7.887600e-01 4.524091e-02 -4.999993e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.490541e+00 8.549388e-02 -9.448631e-02 7.887601e-01 4.524141e-02 -5.000000e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.274642e+00 -3.468506e+01 < Energy of MO: 1 occ -8.786964e-01 -2.391074e+01 < Energy of MO: 2 occ -5.528272e-01 -1.504331e+01 < Energy of MO: 3 occ -5.519369e-01 -1.501909e+01 < Energy of MO: 4 occ -4.973531e-01 -1.353377e+01 < Energy of MO: 5 occ -4.426160e-01 -1.204429e+01 < Energy of MO: 6 occ -4.408210e-01 -1.199545e+01 < Energy of MO: 7 unocc 1.318637e-01 3.588222e+00 < Energy of MO: 8 unocc 1.576126e-01 4.288892e+00 < Energy of MO: 9 unocc 1.660092e-01 4.517375e+00 < Energy of MO: 10 unocc 1.677053e-01 4.563530e+00 < Energy of MO: 11 unocc 1.807088e-01 4.917377e+00 < Energy of MO: 12 unocc 1.920130e-01 5.224982e+00 < Energy of MO: 13 unocc 1.941569e-01 5.283320e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.230081e+01 -3.347247e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.160711e+01 5.879641e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -1.963434e-03 3.194090e-02 1.688313e-03 3.204570e-02 -4.990552e-03 8.118570e-02 4.291264e-03 8.145206e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 1.229755e-02 8.396569e-02 -5.669517e-03 8.505063e-02 3.125726e-02 2.134195e-01 -1.441048e-02 2.161772e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -1.426098e-02 -5.202479e-02 7.357830e-03 5.444347e-02 -3.624781e-02 -1.322338e-01 1.870174e-02 1.383815e-01 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.550981e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.537709e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.652569e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.299889e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.463587e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.610146e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.416023e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.444676e-02 < < < ====== Optimization Logs ====== < Energy difference: -1.233951e-03 [a.u.] < Max gradient: 3.014178e-02 [a.u.] < Rms gradient: 9.405761e-03 [a.u.] < < < < ========== START: Steepest Descent step 9 < < Number of Line search steps: 5 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 3.120675e-02 1.531394e-01 -4.650733e-02 1.651390e-02 8.103786e-02 -2.461062e-02 < Atom coordinates: 1 C 2.950688e+00 2.336923e-02 -1.424436e-01 1.561437e+00 1.236646e-02 -7.537790e-02 < Atom coordinates: 2 H -6.893580e-01 2.088633e+00 -1.454281e-02 -3.647925e-01 1.105257e+00 -7.695723e-03 < Atom coordinates: 3 H -8.000964e-01 -7.843154e-01 -1.692310e+00 -4.233928e-01 -4.150418e-01 -8.955320e-01 < Atom coordinates: 4 H -7.248609e-01 -8.132056e-01 1.646330e+00 -3.835799e-01 -4.303299e-01 8.712005e-01 < Atom coordinates: 5 H 3.741230e+00 9.806461e-01 -1.832419e+00 1.979773e+00 5.189355e-01 -9.696742e-01 < Atom coordinates: 6 H 3.805063e+00 9.140541e-01 1.516449e+00 2.013552e+00 4.836966e-01 8.024700e-01 < Atom coordinates: 7 H 3.601568e+00 -1.938659e+00 -1.906837e-01 1.905867e+00 -1.025894e+00 -1.009055e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.490541e+00 8.549309e-02 -9.448631e-02 7.887601e-01 4.524099e-02 -5.000000e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.490541e+00 8.549388e-02 -9.448631e-02 7.887601e-01 4.524141e-02 -5.000000e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.273586e+00 -3.465633e+01 < Energy of MO: 1 occ -8.736661e-01 -2.377385e+01 < Energy of MO: 2 occ -5.530798e-01 -1.505019e+01 < Energy of MO: 3 occ -5.509694e-01 -1.499276e+01 < Energy of MO: 4 occ -4.999600e-01 -1.360471e+01 < Energy of MO: 5 occ -4.398556e-01 -1.196918e+01 < Energy of MO: 6 occ -4.383486e-01 -1.192817e+01 < Energy of MO: 7 unocc 1.326417e-01 3.609394e+00 < Energy of MO: 8 unocc 1.565178e-01 4.259099e+00 < Energy of MO: 9 unocc 1.637584e-01 4.456128e+00 < Energy of MO: 10 unocc 1.660116e-01 4.517442e+00 < Energy of MO: 11 unocc 1.812988e-01 4.933431e+00 < Energy of MO: 12 unocc 1.911918e-01 5.202637e+00 < Energy of MO: 13 unocc 1.930834e-01 5.254110e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.230149e+01 -3.347434e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.158473e+01 5.873550e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): 1.416364e-02 2.908667e-02 -6.069441e-03 3.291628e-02 3.600038e-02 7.393097e-02 -1.542698e-02 8.366485e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 2.060817e-02 7.281386e-02 -5.897608e-03 7.590347e-02 5.238075e-02 1.850744e-01 -1.499023e-02 1.929274e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -6.444535e-03 -4.372718e-02 -1.718329e-04 4.419987e-02 -1.638038e-02 -1.111434e-01 -4.367556e-04 1.123449e-01 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.549707e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.543088e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.629973e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.346119e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.461435e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.594334e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.446320e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.449765e-02 < < < ====== Optimization Logs ====== < Energy difference: -6.856975e-04 [a.u.] < Max gradient: 1.828737e-02 [a.u.] < Rms gradient: 6.141927e-03 [a.u.] < < < < ========== START: Steepest Descent step 10 < < Number of Line search steps: 5 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 3.897772e-02 1.504352e-01 -4.525377e-02 2.062612e-02 7.960686e-02 -2.394726e-02 < Atom coordinates: 1 C 2.943046e+00 2.553089e-02 -1.443419e-01 1.557393e+00 1.351036e-02 -7.638243e-02 < Atom coordinates: 2 H -6.797819e-01 2.093015e+00 -1.397891e-02 -3.597251e-01 1.107576e+00 -7.397322e-03 < Atom coordinates: 3 H -7.998242e-01 -7.823494e-01 -1.692241e+00 -4.232487e-01 -4.140014e-01 -8.954956e-01 < Atom coordinates: 4 H -7.067977e-01 -7.952916e-01 1.619059e+00 -3.740212e-01 -4.208502e-01 8.567689e-01 < Atom coordinates: 5 H 3.715246e+00 9.606802e-01 -1.796085e+00 1.966024e+00 5.083701e-01 -9.504472e-01 < Atom coordinates: 6 H 3.802407e+00 9.152695e-01 1.515604e+00 2.012147e+00 4.843398e-01 8.020230e-01 < Atom coordinates: 7 H 3.600758e+00 -1.937703e+00 -1.918482e-01 1.905439e+00 -1.025389e+00 -1.015217e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.490541e+00 8.549316e-02 -9.448622e-02 7.887601e-01 4.524103e-02 -4.999995e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.490541e+00 8.549388e-02 -9.448631e-02 7.887601e-01 4.524141e-02 -5.000000e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.280149e+00 -3.483491e+01 < Energy of MO: 1 occ -8.755141e-01 -2.382414e+01 < Energy of MO: 2 occ -5.542914e-01 -1.508316e+01 < Energy of MO: 3 occ -5.536521e-01 -1.506576e+01 < Energy of MO: 4 occ -5.022682e-01 -1.366752e+01 < Energy of MO: 5 occ -4.398244e-01 -1.196833e+01 < Energy of MO: 6 occ -4.387076e-01 -1.193794e+01 < Energy of MO: 7 unocc 1.338093e-01 3.641166e+00 < Energy of MO: 8 unocc 1.577834e-01 4.293540e+00 < Energy of MO: 9 unocc 1.648895e-01 4.486907e+00 < Energy of MO: 10 unocc 1.660778e-01 4.519242e+00 < Energy of MO: 11 unocc 1.826307e-01 4.969674e+00 < Energy of MO: 12 unocc 1.924965e-01 5.238138e+00 < Energy of MO: 13 unocc 1.938333e-01 5.274516e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.230196e+01 -3.347561e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.167263e+01 5.897471e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -2.245420e-03 2.404962e-02 1.050792e-03 2.417706e-02 -5.707288e-03 6.112804e-02 2.670847e-03 6.145196e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 5.220271e-03 6.347964e-02 -3.883941e-03 6.381223e-02 1.326861e-02 1.613492e-01 -9.871995e-03 1.621945e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -7.465690e-03 -3.943002e-02 4.934733e-03 4.043284e-02 -1.897590e-02 -1.002211e-01 1.254284e-02 1.027701e-01 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.547194e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.541124e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.595850e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.367387e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.466693e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.569645e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.449025e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.434573e-02 < < < ====== Optimization Logs ====== < Energy difference: -4.677000e-04 [a.u.] < Max gradient: 1.798204e-02 [a.u.] < Rms gradient: 5.663110e-03 [a.u.] < < < < ========== START: Steepest Descent step 11 < < Number of Line search steps: 5 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 4.607946e-02 1.507665e-01 -4.777518e-02 2.438420e-02 7.978222e-02 -2.528153e-02 < Atom coordinates: 1 C 2.935405e+00 2.442835e-02 -1.412201e-01 1.553349e+00 1.292692e-02 -7.473045e-02 < Atom coordinates: 2 H -6.684001e-01 2.090333e+00 -1.463249e-02 -3.537021e-01 1.106156e+00 -7.743179e-03 < Atom coordinates: 3 H -7.980490e-01 -7.794969e-01 -1.692077e+00 -4.223093e-01 -4.124920e-01 -8.954086e-01 < Atom coordinates: 4 H -7.099655e-01 -8.055217e-01 1.640517e+00 -3.756976e-01 -4.262637e-01 8.681243e-01 < Atom coordinates: 5 H 3.718578e+00 9.772056e-01 -1.823762e+00 1.967787e+00 5.171149e-01 -9.650933e-01 < Atom coordinates: 6 H 3.798024e+00 9.149873e-01 1.514739e+00 2.009828e+00 4.841904e-01 8.015653e-01 < Atom coordinates: 7 H 3.598252e+00 -1.934694e+00 -1.914322e-01 1.904113e+00 -1.023796e+00 -1.013016e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.490541e+00 8.549327e-02 -9.448630e-02 7.887601e-01 4.524109e-02 -5.000000e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.490541e+00 8.549388e-02 -9.448631e-02 7.887601e-01 4.524141e-02 -5.000000e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.279628e+00 -3.482073e+01 < Energy of MO: 1 occ -8.721999e-01 -2.373396e+01 < Energy of MO: 2 occ -5.545010e-01 -1.508886e+01 < Energy of MO: 3 occ -5.533206e-01 -1.505674e+01 < Energy of MO: 4 occ -5.036192e-01 -1.370428e+01 < Energy of MO: 5 occ -4.381198e-01 -1.192194e+01 < Energy of MO: 6 occ -4.372888e-01 -1.189933e+01 < Energy of MO: 7 unocc 1.342503e-01 3.653166e+00 < Energy of MO: 8 unocc 1.570232e-01 4.272854e+00 < Energy of MO: 9 unocc 1.636302e-01 4.452639e+00 < Energy of MO: 10 unocc 1.649464e-01 4.488455e+00 < Energy of MO: 11 unocc 1.829562e-01 4.978531e+00 < Energy of MO: 12 unocc 1.920658e-01 5.226418e+00 < Energy of MO: 13 unocc 1.931683e-01 5.256418e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.230223e+01 -3.347633e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.166017e+01 5.894080e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): 8.182930e-03 2.166412e-02 -3.856735e-03 2.347699e-02 2.079894e-02 5.506472e-02 -9.802844e-03 5.967256e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 1.137571e-02 5.498626e-02 -4.036185e-03 5.629553e-02 2.891418e-02 1.397612e-01 -1.025896e-02 1.430890e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -3.192780e-03 -3.332214e-02 1.794507e-04 3.347523e-02 -8.115238e-03 -8.469644e-02 4.561182e-04 8.508556e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.548920e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.546206e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.589109e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.403204e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.470705e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.563774e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.474338e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.450127e-02 < < < ====== Optimization Logs ====== < Energy difference: -2.665295e-04 [a.u.] < Max gradient: 1.054291e-02 [a.u.] < Rms gradient: 3.594459e-03 [a.u.] < < < < ========== START: Steepest Descent step 12 < < Number of Line search steps: 5 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 5.055953e-02 1.491049e-01 -4.700338e-02 2.675495e-02 7.890290e-02 -2.487312e-02 < Atom coordinates: 1 C 2.931041e+00 2.564322e-02 -1.423927e-01 1.551040e+00 1.356981e-02 -7.535098e-02 < Atom coordinates: 2 H -6.606863e-01 2.093554e+00 -1.429494e-02 -3.496201e-01 1.107861e+00 -7.564554e-03 < Atom coordinates: 3 H -7.967621e-01 -7.783547e-01 -1.692195e+00 -4.216283e-01 -4.118876e-01 -8.954711e-01 < Atom coordinates: 4 H -6.982733e-01 -7.948832e-01 1.624235e+00 -3.695103e-01 -4.206341e-01 8.595080e-01 < Atom coordinates: 5 H 3.701252e+00 9.656506e-01 -1.801894e+00 1.958618e+00 5.110003e-01 -9.535212e-01 < Atom coordinates: 6 H 3.794619e+00 9.163494e-01 1.514422e+00 2.008026e+00 4.849112e-01 8.013974e-01 < Atom coordinates: 7 H 3.596905e+00 -1.934178e+00 -1.921423e-01 1.903400e+00 -1.023523e+00 -1.016773e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.490541e+00 8.549334e-02 -9.448625e-02 7.887601e-01 4.524113e-02 -4.999997e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.490541e+00 8.549388e-02 -9.448631e-02 7.887601e-01 4.524141e-02 -5.000000e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.283750e+00 -3.493290e+01 < Energy of MO: 1 occ -8.732124e-01 -2.376151e+01 < Energy of MO: 2 occ -5.554396e-01 -1.511440e+01 < Energy of MO: 3 occ -5.549961e-01 -1.510233e+01 < Energy of MO: 4 occ -5.048040e-01 -1.373653e+01 < Energy of MO: 5 occ -4.382326e-01 -1.192501e+01 < Energy of MO: 6 occ -4.375347e-01 -1.190602e+01 < Energy of MO: 7 unocc 1.349728e-01 3.672825e+00 < Energy of MO: 8 unocc 1.577420e-01 4.292413e+00 < Energy of MO: 9 unocc 1.643531e-01 4.472311e+00 < Energy of MO: 10 unocc 1.651285e-01 4.493412e+00 < Energy of MO: 11 unocc 1.836258e-01 4.996753e+00 < Energy of MO: 12 unocc 1.928622e-01 5.248089e+00 < Energy of MO: 13 unocc 1.936892e-01 5.270592e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.230240e+01 -3.347680e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.171529e+01 5.909078e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -1.853305e-03 1.810890e-02 5.828608e-04 1.821281e-02 -4.710633e-03 4.602823e-02 1.481485e-03 4.629237e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 2.259071e-03 4.789223e-02 -2.771259e-03 4.802551e-02 5.741988e-03 1.217299e-01 -7.043839e-03 1.220687e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -4.112376e-03 -2.978334e-02 3.354120e-03 3.025242e-02 -1.045262e-02 -7.570171e-02 8.525324e-03 7.689400e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.549311e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.546456e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.572805e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.421365e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.479872e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.553920e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.480215e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.449491e-02 < < < ====== Optimization Logs ====== < Energy difference: -1.719161e-04 [a.u.] < Max gradient: 1.038759e-02 [a.u.] < Rms gradient: 3.322246e-03 [a.u.] < < < < ========== START: Steepest Descent step 13 < < Number of Line search steps: 5 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 5.466606e-02 1.492846e-01 -4.850142e-02 2.892803e-02 7.899799e-02 -2.566585e-02 < Atom coordinates: 1 C 2.926627e+00 2.489476e-02 -1.405137e-01 1.548704e+00 1.317374e-02 -7.435665e-02 < Atom coordinates: 2 H -6.524302e-01 2.092513e+00 -1.469244e-02 -3.452512e-01 1.107310e+00 -7.774902e-03 < Atom coordinates: 3 H -7.951250e-01 -7.767989e-01 -1.692547e+00 -4.207620e-01 -4.110643e-01 -8.956573e-01 < Atom coordinates: 4 H -6.997742e-01 -8.011771e-01 1.637503e+00 -3.703045e-01 -4.239647e-01 8.665294e-01 < Atom coordinates: 5 H 3.702169e+00 9.763373e-01 -1.819204e+00 1.959104e+00 5.166554e-01 -9.626813e-01 < Atom coordinates: 6 H 3.790844e+00 9.168464e-01 1.514405e+00 2.006028e+00 4.851742e-01 8.013887e-01 < Atom coordinates: 7 H 3.595037e+00 -1.932802e+00 -1.918760e-01 1.902412e+00 -1.022795e+00 -1.015364e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.490541e+00 8.549342e-02 -9.448630e-02 7.887601e-01 4.524117e-02 -5.000000e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.490541e+00 8.549388e-02 -9.448631e-02 7.887601e-01 4.524141e-02 -5.000000e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.283407e+00 -3.492356e+01 < Energy of MO: 1 occ -8.710590e-01 -2.370291e+01 < Energy of MO: 2 occ -5.555709e-01 -1.511797e+01 < Energy of MO: 3 occ -5.548992e-01 -1.509970e+01 < Energy of MO: 4 occ -5.054551e-01 -1.375424e+01 < Energy of MO: 5 occ -4.371998e-01 -1.189691e+01 < Energy of MO: 6 occ -4.367326e-01 -1.188419e+01 < Energy of MO: 7 unocc 1.352262e-01 3.679721e+00 < Energy of MO: 8 unocc 1.572184e-01 4.278165e+00 < Energy of MO: 9 unocc 1.636442e-01 4.453021e+00 < Energy of MO: 10 unocc 1.644194e-01 4.474116e+00 < Energy of MO: 11 unocc 1.837543e-01 5.000249e+00 < Energy of MO: 12 unocc 1.926221e-01 5.241557e+00 < Energy of MO: 13 unocc 1.932690e-01 5.259161e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.230250e+01 -3.347707e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.170721e+01 5.906879e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): 4.987507e-03 1.619276e-02 -2.514855e-03 1.712907e-02 1.267698e-02 4.115789e-02 -6.392125e-03 4.353777e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 6.664081e-03 4.147112e-02 -2.851568e-03 4.209983e-02 1.693841e-02 1.054091e-01 -7.247964e-03 1.070071e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -1.676574e-03 -2.527837e-02 3.367129e-04 2.533614e-02 -4.261426e-03 -6.425121e-02 8.558390e-04 6.439806e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.551645e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.550574e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.571736e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.447231e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.485954e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.552744e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.498783e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.465752e-02 < < < ====== Optimization Logs ====== < Energy difference: -9.987581e-05 [a.u.] < Max gradient: 5.899652e-03 [a.u.] < Rms gradient: 2.068007e-03 [a.u.] < < < < ========== START: Steepest Descent step 14 < < Number of Line search steps: 5 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 5.717303e-02 1.482584e-01 -4.802377e-02 3.025467e-02 7.845494e-02 -2.541309e-02 < Atom coordinates: 1 C 2.924210e+00 2.556493e-02 -1.412396e-01 1.547425e+00 1.352838e-02 -7.474080e-02 < Atom coordinates: 2 H -6.466588e-01 2.094752e+00 -1.449352e-02 -3.421971e-01 1.108495e+00 -7.669640e-03 < Atom coordinates: 3 H -7.938909e-01 -7.760424e-01 -1.692712e+00 -4.201090e-01 -4.106639e-01 -8.957447e-01 < Atom coordinates: 4 H -6.924609e-01 -7.947830e-01 1.627775e+00 -3.664345e-01 -4.205811e-01 8.613814e-01 < Atom coordinates: 5 H 3.690828e+00 9.696218e-01 -1.805994e+00 1.953102e+00 5.131018e-01 -9.556908e-01 < Atom coordinates: 6 H 3.787837e+00 9.180228e-01 1.514267e+00 2.004437e+00 4.857967e-01 8.013155e-01 < Atom coordinates: 7 H 3.593995e+00 -1.932408e+00 -1.922936e-01 1.901860e+00 -1.022586e+00 -1.017574e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.490541e+00 8.549347e-02 -9.448627e-02 7.887601e-01 4.524120e-02 -4.999998e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.490541e+00 8.549388e-02 -9.448631e-02 7.887601e-01 4.524141e-02 -5.000000e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.285960e+00 -3.499302e+01 < Energy of MO: 1 occ -8.716421e-01 -2.371878e+01 < Energy of MO: 2 occ -5.562324e-01 -1.513598e+01 < Energy of MO: 3 occ -5.559369e-01 -1.512794e+01 < Energy of MO: 4 occ -5.060451e-01 -1.377030e+01 < Energy of MO: 5 occ -4.373488e-01 -1.190096e+01 < Energy of MO: 6 occ -4.369152e-01 -1.188916e+01 < Energy of MO: 7 unocc 1.356700e-01 3.691799e+00 < Energy of MO: 8 unocc 1.576339e-01 4.289471e+00 < Energy of MO: 9 unocc 1.641163e-01 4.465868e+00 < Energy of MO: 10 unocc 1.646065e-01 4.479206e+00 < Energy of MO: 11 unocc 1.840839e-01 5.009218e+00 < Energy of MO: 12 unocc 1.931099e-01 5.254830e+00 < Energy of MO: 13 unocc 1.936177e-01 5.268648e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.230256e+01 -3.347725e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.174135e+01 5.916171e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -1.309027e-03 1.364543e-02 2.690748e-04 1.371072e-02 -3.327216e-03 3.468324e-02 6.839201e-04 3.484918e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 1.079679e-03 3.610389e-02 -2.034194e-03 3.617727e-02 2.744270e-03 9.176695e-02 -5.170406e-03 9.195345e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -2.388706e-03 -2.245846e-02 2.303269e-03 2.270227e-02 -6.071485e-03 -5.708371e-02 5.854326e-03 5.770344e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.552825e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.551447e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.563571e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.461014e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.494908e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.549100e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.504115e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.470017e-02 < < < ====== Optimization Logs ====== < Energy difference: -6.296152e-05 [a.u.] < Max gradient: 5.942938e-03 [a.u.] < Rms gradient: 1.936244e-03 [a.u.] < < < < ========== START: Steepest Descent step 15 < < Number of Line search steps: 5 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 5.951739e-02 1.483439e-01 -4.891136e-02 3.149525e-02 7.850023e-02 -2.588278e-02 < Atom coordinates: 1 C 2.921685e+00 2.505931e-02 -1.401106e-01 1.546089e+00 1.326082e-02 -7.414331e-02 < Atom coordinates: 2 H -6.408922e-01 2.094491e+00 -1.472582e-02 -3.391455e-01 1.108357e+00 -7.792566e-03 < Atom coordinates: 3 H -7.927383e-01 -7.751289e-01 -1.693187e+00 -4.194990e-01 -4.101805e-01 -8.959962e-01 < Atom coordinates: 4 H -6.932837e-01 -7.985966e-01 1.635942e+00 -3.668699e-01 -4.225991e-01 8.657030e-01 < Atom coordinates: 5 H 3.690808e+00 9.764777e-01 -1.816771e+00 1.953092e+00 5.167297e-01 -9.613939e-01 < Atom coordinates: 6 H 3.784999e+00 9.187404e-01 1.514539e+00 2.002935e+00 4.861765e-01 8.014594e-01 < Atom coordinates: 7 H 3.592913e+00 -1.931814e+00 -1.921261e-01 1.901288e+00 -1.022272e+00 -1.016687e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.490541e+00 8.549353e-02 -9.448630e-02 7.887601e-01 4.524123e-02 -5.000000e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.490541e+00 8.549388e-02 -9.448631e-02 7.887601e-01 4.524141e-02 -5.000000e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.285708e+00 -3.498618e+01 < Energy of MO: 1 occ -8.702649e-01 -2.368130e+01 < Energy of MO: 2 occ -5.563042e-01 -1.513793e+01 < Energy of MO: 3 occ -5.559174e-01 -1.512740e+01 < Energy of MO: 4 occ -5.063465e-01 -1.377850e+01 < Energy of MO: 5 occ -4.367268e-01 -1.188404e+01 < Energy of MO: 6 occ -4.364604e-01 -1.187679e+01 < Energy of MO: 7 unocc 1.358164e-01 3.695782e+00 < Energy of MO: 8 unocc 1.572820e-01 4.279895e+00 < Energy of MO: 9 unocc 1.637120e-01 4.454867e+00 < Energy of MO: 10 unocc 1.641704e-01 4.467341e+00 < Energy of MO: 11 unocc 1.841166e-01 5.010107e+00 < Energy of MO: 12 unocc 1.929695e-01 5.251009e+00 < Energy of MO: 13 unocc 1.933508e-01 5.261386e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.230260e+01 -3.347735e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.173581e+01 5.914663e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): 3.150150e-03 1.213555e-02 -1.668050e-03 1.264822e-02 8.006883e-03 3.084549e-02 -4.239762e-03 3.214856e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 4.105170e-03 3.126718e-02 -2.058564e-03 3.160264e-02 1.043430e-02 7.947327e-02 -5.232348e-03 8.032592e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -9.550199e-04 -1.913164e-02 3.905131e-04 1.915944e-02 -2.427419e-03 -4.862778e-02 9.925855e-04 4.869844e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.554845e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.554452e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.563955e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.478741e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.500677e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.549442e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.516617e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.483538e-02 < < < ====== Optimization Logs ====== < Energy difference: -3.735450e-05 [a.u.] < Max gradient: 3.280503e-03 [a.u.] < Rms gradient: 1.191352e-03 [a.u.] < < < < ========== START: Steepest Descent step 16 < < Number of Line search steps: 5 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 6.091140e-02 1.477039e-01 -4.861612e-02 3.223292e-02 7.816153e-02 -2.572654e-02 < Atom coordinates: 1 C 2.920354e+00 2.542051e-02 -1.405581e-01 1.545385e+00 1.345196e-02 -7.438012e-02 < Atom coordinates: 2 H -6.367543e-01 2.095996e+00 -1.460336e-02 -3.369559e-01 1.109154e+00 -7.727765e-03 < Atom coordinates: 3 H -7.918496e-01 -7.745661e-01 -1.693331e+00 -4.190288e-01 -4.098827e-01 -8.960722e-01 < Atom coordinates: 4 H -6.888497e-01 -7.947067e-01 1.630114e+00 -3.645236e-01 -4.205407e-01 8.626189e-01 < Atom coordinates: 5 H 3.683485e+00 9.725705e-01 -1.808778e+00 1.949217e+00 5.146621e-01 -9.571640e-01 < Atom coordinates: 6 H 3.782684e+00 9.196645e-01 1.514447e+00 2.001710e+00 4.866655e-01 8.014107e-01 < Atom coordinates: 7 H 3.592332e+00 -1.931465e+00 -1.923632e-01 1.900980e+00 -1.022087e+00 -1.017942e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.490541e+00 8.549357e-02 -9.448628e-02 7.887601e-01 4.524125e-02 -4.999998e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.490541e+00 8.549388e-02 -9.448631e-02 7.887601e-01 4.524141e-02 -5.000000e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.287276e+00 -3.502885e+01 < Energy of MO: 1 occ -8.706135e-01 -2.369079e+01 < Energy of MO: 2 occ -5.567461e-01 -1.514995e+01 < Energy of MO: 3 occ -5.565550e-01 -1.514475e+01 < Energy of MO: 4 occ -5.066393e-01 -1.378647e+01 < Energy of MO: 5 occ -4.368599e-01 -1.188766e+01 < Energy of MO: 6 occ -4.365924e-01 -1.188038e+01 < Energy of MO: 7 unocc 1.360878e-01 3.703167e+00 < Energy of MO: 8 unocc 1.575262e-01 4.286540e+00 < Energy of MO: 9 unocc 1.640179e-01 4.463189e+00 < Energy of MO: 10 unocc 1.643223e-01 4.471473e+00 < Energy of MO: 11 unocc 1.842792e-01 5.014532e+00 < Energy of MO: 12 unocc 1.932681e-01 5.259134e+00 < Energy of MO: 13 unocc 1.935781e-01 5.267571e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.230262e+01 -3.347741e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.175682e+01 5.920379e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -8.282185e-04 1.029104e-02 7.758477e-05 1.032461e-02 -2.105122e-03 2.615723e-02 1.972009e-04 2.624254e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 6.309745e-04 2.721403e-02 -1.518933e-03 2.726369e-02 1.603778e-03 6.917119e-02 -3.860744e-03 6.929741e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -1.459193e-03 -1.692299e-02 1.596518e-03 1.706065e-02 -3.708900e-03 -4.301396e-02 4.057945e-03 4.336385e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.555985e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.555298e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.559437e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.488524e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.507811e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.547942e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.520445e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.488673e-02 < < < ====== Optimization Logs ====== < Energy difference: -2.340124e-05 [a.u.] < Max gradient: 3.411863e-03 [a.u.] < Rms gradient: 1.133357e-03 [a.u.] < < < < ========== START: Steepest Descent step 17 < < Number of Line search steps: 5 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 6.225210e-02 1.477342e-01 -4.914147e-02 3.294239e-02 7.817755e-02 -2.600455e-02 < Atom coordinates: 1 C 2.918904e+00 2.507966e-02 -1.398798e-01 1.544618e+00 1.327158e-02 -7.402122e-02 < Atom coordinates: 2 H -6.328071e-01 2.096062e+00 -1.473068e-02 -3.348671e-01 1.109188e+00 -7.795138e-03 < Atom coordinates: 3 H -7.911514e-01 -7.739748e-01 -1.693763e+00 -4.186593e-01 -4.095698e-01 -8.963008e-01 < Atom coordinates: 4 H -6.893943e-01 -7.969807e-01 1.635111e+00 -3.648117e-01 -4.217440e-01 8.652634e-01 < Atom coordinates: 5 H 3.683162e+00 9.769363e-01 -1.815453e+00 1.949045e+00 5.169724e-01 -9.606964e-01 < Atom coordinates: 6 H 3.780683e+00 9.203612e-01 1.514752e+00 2.000651e+00 4.870342e-01 8.015723e-01 < Atom coordinates: 7 H 3.591856e+00 -1.931208e+00 -1.922535e-01 1.900728e+00 -1.021951e+00 -1.017362e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.490541e+00 8.549362e-02 -9.448630e-02 7.887601e-01 4.524127e-02 -5.000000e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.490541e+00 8.549388e-02 -9.448631e-02 7.887601e-01 4.524141e-02 -5.000000e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.287092e+00 -3.502383e+01 < Energy of MO: 1 occ -8.697442e-01 -2.366713e+01 < Energy of MO: 2 occ -5.567816e-01 -1.515092e+01 < Energy of MO: 3 occ -5.565568e-01 -1.514480e+01 < Energy of MO: 4 occ -5.067764e-01 -1.379020e+01 < Energy of MO: 5 occ -4.364847e-01 -1.187745e+01 < Energy of MO: 6 occ -4.363310e-01 -1.187327e+01 < Energy of MO: 7 unocc 1.361726e-01 3.705474e+00 < Energy of MO: 8 unocc 1.572954e-01 4.280260e+00 < Energy of MO: 9 unocc 1.637834e-01 4.456810e+00 < Energy of MO: 10 unocc 1.640552e-01 4.464206e+00 < Energy of MO: 11 unocc 1.842755e-01 5.014431e+00 < Energy of MO: 12 unocc 1.931833e-01 5.256828e+00 < Energy of MO: 13 unocc 1.934089e-01 5.262967e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.230264e+01 -3.347745e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.175302e+01 5.919344e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): 2.046950e-03 9.110902e-03 -1.121403e-03 9.405109e-03 5.202830e-03 2.315761e-02 -2.850322e-03 2.390541e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 2.641854e-03 2.357392e-02 -1.507077e-03 2.376931e-02 6.714923e-03 5.991893e-02 -3.830608e-03 6.041558e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -5.949032e-04 -1.446302e-02 3.856741e-04 1.448038e-02 -1.512093e-03 -3.676133e-02 9.802859e-04 3.680547e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.557487e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.557361e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.559768e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.500398e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.512484e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.548427e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.528449e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.498953e-02 < < < ====== Optimization Logs ====== < Energy difference: -1.417709e-05 [a.u.] < Max gradient: 1.835111e-03 [a.u.] < Rms gradient: 6.933997e-04 [a.u.] < < < < ========== START: Steepest Descent step 18 < < Number of Line search steps: 5 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 6.303191e-02 1.473298e-01 -4.895956e-02 3.335505e-02 7.796358e-02 -2.590828e-02 < Atom coordinates: 1 C 2.918167e+00 2.526750e-02 -1.401540e-01 1.544227e+00 1.337098e-02 -7.416631e-02 < Atom coordinates: 2 H -6.299051e-01 2.097058e+00 -1.464703e-02 -3.333314e-01 1.109715e+00 -7.750873e-03 < Atom coordinates: 3 H -7.906017e-01 -7.735257e-01 -1.693869e+00 -4.183684e-01 -4.093322e-01 -8.963568e-01 < Atom coordinates: 4 H -6.867830e-01 -7.945870e-01 1.631606e+00 -3.634299e-01 -4.204773e-01 8.634085e-01 < Atom coordinates: 5 H 3.678471e+00 9.746653e-01 -1.810613e+00 1.946563e+00 5.157706e-01 -9.581351e-01 < Atom coordinates: 6 H 3.779012e+00 9.210613e-01 1.514667e+00 1.999767e+00 4.874046e-01 8.015271e-01 < Atom coordinates: 7 H 3.591648e+00 -1.930894e+00 -1.923809e-01 1.900618e+00 -1.021785e+00 -1.018036e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.490541e+00 8.549365e-02 -9.448629e-02 7.887601e-01 4.524129e-02 -4.999999e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.490541e+00 8.549388e-02 -9.448631e-02 7.887601e-01 4.524141e-02 -5.000000e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.288052e+00 -3.504995e+01 < Energy of MO: 1 occ -8.699581e-01 -2.367296e+01 < Energy of MO: 2 occ -5.570673e-01 -1.515869e+01 < Energy of MO: 3 occ -5.569463e-01 -1.515540e+01 < Energy of MO: 4 occ -5.069238e-01 -1.379421e+01 < Energy of MO: 5 occ -4.365865e-01 -1.188022e+01 < Energy of MO: 6 occ -4.364224e-01 -1.187575e+01 < Energy of MO: 7 unocc 1.363381e-01 3.709979e+00 < Energy of MO: 8 unocc 1.574413e-01 4.284230e+00 < Energy of MO: 9 unocc 1.639790e-01 4.462130e+00 < Energy of MO: 10 unocc 1.641660e-01 4.467221e+00 < Energy of MO: 11 unocc 1.843574e-01 5.016661e+00 < Energy of MO: 12 unocc 1.933661e-01 5.261801e+00 < Energy of MO: 13 unocc 1.935545e-01 5.266928e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.230265e+01 -3.347747e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.176590e+01 5.922849e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -4.680449e-04 7.763891e-03 -2.864076e-05 7.778039e-03 -1.189652e-03 1.973385e-02 -7.279757e-05 1.976981e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 4.639628e-04 2.051213e-02 -1.145165e-03 2.054931e-02 1.179276e-03 5.213665e-02 -2.910719e-03 5.223115e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -9.320076e-04 -1.274824e-02 1.116524e-03 1.283093e-02 -2.368928e-03 -3.240280e-02 2.837922e-03 3.261299e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.558371e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.558021e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.556867e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.507052e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.517872e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.547804e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.530836e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.503491e-02 < < < ====== Optimization Logs ====== < Energy difference: -8.912382e-06 [a.u.] < Max gradient: 1.976268e-03 [a.u.] < Rms gradient: 6.692151e-04 [a.u.] < < < < ========== START: Steepest Descent step 19 < < Number of Line search steps: 5 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 6.380468e-02 1.473297e-01 -4.927016e-02 3.376398e-02 7.796352e-02 -2.607265e-02 < Atom coordinates: 1 C 2.917327e+00 2.503737e-02 -1.397467e-01 1.543783e+00 1.324921e-02 -7.395076e-02 < Atom coordinates: 2 H -6.272239e-01 2.097235e+00 -1.470821e-02 -3.319126e-01 1.109809e+00 -7.783248e-03 < Atom coordinates: 3 H -7.902312e-01 -7.731049e-01 -1.694212e+00 -4.181723e-01 -4.091095e-01 -8.965383e-01 < Atom coordinates: 4 H -6.871973e-01 -7.959215e-01 1.634645e+00 -3.636492e-01 -4.211835e-01 8.650170e-01 < Atom coordinates: 5 H 3.678093e+00 9.774301e-01 -1.814731e+00 1.946363e+00 5.172337e-01 -9.603141e-01 < Atom coordinates: 6 H 3.777645e+00 9.216558e-01 1.514917e+00 1.999044e+00 4.877193e-01 8.016594e-01 < Atom coordinates: 7 H 3.591554e+00 -1.930773e+00 -1.923019e-01 1.900569e+00 -1.021721e+00 -1.017618e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.490541e+00 8.549368e-02 -9.448630e-02 7.887601e-01 4.524131e-02 -5.000000e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.490541e+00 8.549388e-02 -9.448631e-02 7.887601e-01 4.524141e-02 -5.000000e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.287920e+00 -3.504638e+01 < Energy of MO: 1 occ -8.694148e-01 -2.365817e+01 < Energy of MO: 2 occ -5.570832e-01 -1.515913e+01 < Energy of MO: 3 occ -5.569517e-01 -1.515555e+01 < Energy of MO: 4 occ -5.069861e-01 -1.379590e+01 < Energy of MO: 5 occ -4.363594e-01 -1.187404e+01 < Energy of MO: 6 occ -4.362701e-01 -1.187161e+01 < Energy of MO: 7 unocc 1.363872e-01 3.711315e+00 < Energy of MO: 8 unocc 1.572929e-01 4.280191e+00 < Energy of MO: 9 unocc 1.638409e-01 4.458372e+00 < Energy of MO: 10 unocc 1.640022e-01 4.462762e+00 < Energy of MO: 11 unocc 1.843440e-01 5.016295e+00 < Energy of MO: 12 unocc 1.933139e-01 5.260381e+00 < Energy of MO: 13 unocc 1.934476e-01 5.264020e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.230265e+01 -3.347749e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.176332e+01 5.922149e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): 1.367347e-03 6.850178e-03 -7.639346e-04 7.026961e-03 3.475450e-03 1.741142e-02 -1.941729e-03 1.786076e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 1.768592e-03 1.777482e-02 -1.114318e-03 1.789731e-02 4.495314e-03 4.517908e-02 -2.832316e-03 4.549043e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -4.012454e-04 -1.092464e-02 3.503838e-04 1.093762e-02 -1.019864e-03 -2.776766e-02 8.905869e-04 2.780065e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.559389e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.559364e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.556829e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.514774e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.521326e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.548046e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.535686e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.510871e-02 < < < ====== Optimization Logs ====== < Energy difference: -5.512644e-06 [a.u.] < Max gradient: 1.037318e-03 [a.u.] < Rms gradient: 4.090519e-04 [a.u.] < < < < ========== START: Steepest Descent step 20 < < Number of Line search steps: 5 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 6.424548e-02 1.470708e-01 -4.915828e-02 3.399724e-02 7.782650e-02 -2.601344e-02 < Atom coordinates: 1 C 2.916914e+00 2.512948e-02 -1.399138e-01 1.543564e+00 1.329795e-02 -7.403920e-02 < Atom coordinates: 2 H -6.252081e-01 2.097888e+00 -1.464363e-02 -3.308459e-01 1.110155e+00 -7.749075e-03 < Atom coordinates: 3 H -7.899309e-01 -7.727361e-01 -1.694286e+00 -4.180134e-01 -4.089143e-01 -8.965776e-01 < Atom coordinates: 4 H -6.857043e-01 -7.944356e-01 1.632528e+00 -3.628591e-01 -4.203972e-01 8.638963e-01 < Atom coordinates: 5 H 3.675098e+00 9.761131e-01 -1.811801e+00 1.944778e+00 5.165368e-01 -9.587638e-01 < Atom coordinates: 6 H 3.776477e+00 9.221804e-01 1.514833e+00 1.998426e+00 4.879968e-01 8.016148e-01 < Atom coordinates: 7 H 3.591582e+00 -1.930500e+00 -1.923611e-01 1.900583e+00 -1.021577e+00 -1.017931e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.490541e+00 8.549371e-02 -9.448629e-02 7.887601e-01 4.524132e-02 -4.999999e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.490541e+00 8.549388e-02 -9.448631e-02 7.887601e-01 4.524141e-02 -5.000000e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.288507e+00 -3.506235e+01 < Energy of MO: 1 occ -8.695484e-01 -2.366181e+01 < Energy of MO: 2 occ -5.572644e-01 -1.516406e+01 < Energy of MO: 3 occ -5.571889e-01 -1.516200e+01 < Energy of MO: 4 occ -5.070623e-01 -1.379798e+01 < Energy of MO: 5 occ -4.364314e-01 -1.187600e+01 < Energy of MO: 6 occ -4.363312e-01 -1.187327e+01 < Energy of MO: 7 unocc 1.364879e-01 3.714054e+00 < Energy of MO: 8 unocc 1.573811e-01 4.282593e+00 < Energy of MO: 9 unocc 1.639642e-01 4.461729e+00 < Energy of MO: 10 unocc 1.640784e-01 4.464838e+00 < Energy of MO: 11 unocc 1.843866e-01 5.017455e+00 < Energy of MO: 12 unocc 1.934256e-01 5.263421e+00 < Energy of MO: 13 unocc 1.935399e-01 5.266530e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.230266e+01 -3.347750e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.177121e+01 5.924295e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -2.204660e-04 5.860332e-03 -8.001906e-05 5.865024e-03 -5.603687e-04 1.489548e-02 -2.033882e-04 1.490741e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 3.975869e-04 1.546374e-02 -8.679252e-04 1.549318e-02 1.010565e-03 3.930491e-02 -2.206046e-03 3.937974e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -6.180528e-04 -9.603404e-03 7.879061e-04 9.655473e-03 -1.570934e-03 -2.440942e-02 2.002658e-03 2.454177e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.560000e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.559816e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.554752e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.519213e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.525121e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.547561e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.537028e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.514487e-02 < < < ====== Optimization Logs ====== < Energy difference: -3.500917e-06 [a.u.] < Max gradient: 1.156207e-03 [a.u.] < Rms gradient: 3.992728e-04 [a.u.] < < < < ========== START: Steepest Descent step 21 < < Number of Line search steps: 5 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 6.469501e-02 1.470560e-01 -4.934180e-02 3.423513e-02 7.781866e-02 -2.611056e-02 < Atom coordinates: 1 C 2.916423e+00 2.497332e-02 -1.396690e-01 1.543304e+00 1.321531e-02 -7.390965e-02 < Atom coordinates: 2 H -6.233874e-01 2.098083e+00 -1.466255e-02 -3.298824e-01 1.110258e+00 -7.759087e-03 < Atom coordinates: 3 H -7.897670e-01 -7.724157e-01 -1.694543e+00 -4.179267e-01 -4.087448e-01 -8.967133e-01 < Atom coordinates: 4 H -6.860393e-01 -7.952082e-01 1.634366e+00 -3.630364e-01 -4.208061e-01 8.648690e-01 < Atom coordinates: 5 H 3.674754e+00 9.778570e-01 -1.814336e+00 1.944596e+00 5.174596e-01 -9.601053e-01 < Atom coordinates: 6 H 3.775556e+00 9.226610e-01 1.515011e+00 1.997938e+00 4.882512e-01 8.017091e-01 < Atom coordinates: 7 H 3.591696e+00 -1.930429e+00 -1.922976e-01 1.900644e+00 -1.021539e+00 -1.017595e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.490541e+00 8.549373e-02 -9.448630e-02 7.887601e-01 4.524133e-02 -5.000000e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.490541e+00 8.549388e-02 -9.448631e-02 7.887601e-01 4.524141e-02 -5.000000e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.288416e+00 -3.505988e+01 < Energy of MO: 1 occ -8.692110e-01 -2.365262e+01 < Energy of MO: 2 occ -5.572703e-01 -1.516422e+01 < Energy of MO: 3 occ -5.571931e-01 -1.516212e+01 < Energy of MO: 4 occ -5.070909e-01 -1.379876e+01 < Energy of MO: 5 occ -4.362933e-01 -1.187224e+01 < Energy of MO: 6 occ -4.362410e-01 -1.187082e+01 < Energy of MO: 7 unocc 1.365163e-01 3.714828e+00 < Energy of MO: 8 unocc 1.572870e-01 4.280031e+00 < Energy of MO: 9 unocc 1.638817e-01 4.459485e+00 < Energy of MO: 10 unocc 1.639776e-01 4.462095e+00 < Energy of MO: 11 unocc 1.843734e-01 5.017096e+00 < Energy of MO: 12 unocc 1.933932e-01 5.262539e+00 < Energy of MO: 13 unocc 1.934726e-01 5.264700e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.230266e+01 -3.347750e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.176949e+01 5.923828e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): 9.415238e-04 5.153991e-03 -5.268707e-04 5.265708e-03 2.393115e-03 1.310014e-02 -1.339172e-03 1.338410e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 1.228670e-03 1.340323e-02 -8.293310e-04 1.348496e-02 3.122967e-03 3.406763e-02 -2.107950e-03 3.427535e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -2.871458e-04 -8.249243e-03 3.024603e-04 8.259779e-03 -7.298520e-04 -2.096749e-02 7.687776e-04 2.099427e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.560667e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.560675e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.554388e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.524257e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.527622e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.547540e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.539884e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.519732e-02 < < < ====== Optimization Logs ====== < Energy difference: -2.214572e-06 [a.u.] < Max gradient: 5.927701e-04 [a.u.] < Rms gradient: 2.449981e-04 [a.u.] < < < < ========== START: Steepest Descent step 22 < < Number of Line search steps: 5 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 6.494690e-02 1.468877e-01 -4.927311e-02 3.436842e-02 7.772960e-02 -2.607421e-02 < Atom coordinates: 1 C 2.916188e+00 2.501342e-02 -1.397703e-01 1.543180e+00 1.323653e-02 -7.396325e-02 < Atom coordinates: 2 H -6.219877e-01 2.098514e+00 -1.460599e-02 -3.291417e-01 1.110486e+00 -7.729157e-03 < Atom coordinates: 3 H -7.896280e-01 -7.721096e-01 -1.694596e+00 -4.178531e-01 -4.085828e-01 -8.967415e-01 < Atom coordinates: 4 H -6.852153e-01 -7.942798e-01 1.633079e+00 -3.626003e-01 -4.203148e-01 8.641881e-01 < Atom coordinates: 5 H 3.672838e+00 9.770955e-01 -1.812566e+00 1.943582e+00 5.170567e-01 -9.591688e-01 < Atom coordinates: 6 H 3.774752e+00 9.230570e-01 1.514930e+00 1.997513e+00 4.884607e-01 8.016664e-01 < Atom coordinates: 7 H 3.591850e+00 -1.930201e+00 -1.923147e-01 1.900725e+00 -1.021418e+00 -1.017685e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.490541e+00 8.549375e-02 -9.448630e-02 7.887601e-01 4.524134e-02 -4.999999e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.490541e+00 8.549388e-02 -9.448631e-02 7.887601e-01 4.524141e-02 -5.000000e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.288775e+00 -3.506963e+01 < Energy of MO: 1 occ -8.692954e-01 -2.365492e+01 < Energy of MO: 2 occ -5.573839e-01 -1.516731e+01 < Energy of MO: 3 occ -5.573372e-01 -1.516604e+01 < Energy of MO: 4 occ -5.071315e-01 -1.379986e+01 < Energy of MO: 5 occ -4.363420e-01 -1.187357e+01 < Energy of MO: 6 occ -4.362809e-01 -1.187190e+01 < Energy of MO: 7 unocc 1.365775e-01 3.716494e+00 < Energy of MO: 8 unocc 1.573410e-01 4.281500e+00 < Energy of MO: 9 unocc 1.639589e-01 4.461586e+00 < Energy of MO: 10 unocc 1.640284e-01 4.463476e+00 < Energy of MO: 11 unocc 1.843964e-01 5.017721e+00 < Energy of MO: 12 unocc 1.934615e-01 5.264399e+00 < Energy of MO: 13 unocc 1.935306e-01 5.266278e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.230266e+01 -3.347751e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.177432e+01 5.925142e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -5.983996e-05 4.422496e-03 -9.895128e-05 4.424008e-03 -1.520980e-04 1.124087e-02 -2.515091e-04 1.124471e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 3.623884e-04 1.165634e-02 -6.595522e-04 1.168061e-02 9.210997e-04 2.962746e-02 -1.676415e-03 2.968914e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -4.222284e-04 -7.233841e-03 5.606010e-04 7.267806e-03 -1.073198e-03 -1.838659e-02 1.424906e-03 1.847292e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.561072e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.560973e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.552775e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.527178e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.530322e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.547170e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.540537e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.522466e-02 < < < ====== Optimization Logs ====== < Energy difference: -1.431517e-06 [a.u.] < Max gradient: 6.824108e-04 [a.u.] < Rms gradient: 2.408385e-04 [a.u.] < < < < ========== START: Steepest Descent step 23 < < Number of Line search steps: 5 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 6.521050e-02 1.468670e-01 -4.938129e-02 3.450791e-02 7.771869e-02 -2.613145e-02 < Atom coordinates: 1 C 2.915898e+00 2.490668e-02 -1.396232e-01 1.543027e+00 1.318005e-02 -7.388540e-02 < Atom coordinates: 2 H -6.207437e-01 2.098690e+00 -1.459794e-02 -3.284834e-01 1.110579e+00 -7.724899e-03 < Atom coordinates: 3 H -7.895827e-01 -7.718540e-01 -1.694784e+00 -4.178292e-01 -4.084476e-01 -8.968410e-01 < Atom coordinates: 4 H -6.854899e-01 -7.947218e-01 1.634183e+00 -3.627456e-01 -4.205486e-01 8.647722e-01 < Atom coordinates: 5 H 3.672550e+00 9.781913e-01 -1.814127e+00 1.943430e+00 5.176365e-01 -9.599945e-01 < Atom coordinates: 6 H 3.774132e+00 9.234374e-01 1.515046e+00 1.997185e+00 4.886620e-01 8.017276e-01 < Atom coordinates: 7 H 3.592057e+00 -1.930148e+00 -1.922579e-01 1.900835e+00 -1.021390e+00 -1.017385e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.490541e+00 8.549377e-02 -9.448630e-02 7.887601e-01 4.524135e-02 -5.000000e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.490541e+00 8.549388e-02 -9.448631e-02 7.887601e-01 4.524141e-02 -5.000000e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.288714e+00 -3.506796e+01 < Energy of MO: 1 occ -8.690869e-01 -2.364925e+01 < Energy of MO: 2 occ -5.573851e-01 -1.516734e+01 < Energy of MO: 3 occ -5.573397e-01 -1.516611e+01 < Energy of MO: 4 occ -5.071449e-01 -1.380023e+01 < Energy of MO: 5 occ -4.362577e-01 -1.187127e+01 < Energy of MO: 6 occ -4.362271e-01 -1.187044e+01 < Energy of MO: 7 unocc 1.365940e-01 3.716941e+00 < Energy of MO: 8 unocc 1.572818e-01 4.279891e+00 < Energy of MO: 9 unocc 1.639092e-01 4.460233e+00 < Energy of MO: 10 unocc 1.639662e-01 4.461783e+00 < Energy of MO: 11 unocc 1.843862e-01 5.017443e+00 < Energy of MO: 12 unocc 1.934413e-01 5.263847e+00 < Energy of MO: 13 unocc 1.934884e-01 5.265130e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.230266e+01 -3.347751e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.177320e+01 5.924835e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): 6.710241e-04 3.881045e-03 -3.682188e-04 3.955802e-03 1.705573e-03 9.864634e-03 -9.359189e-04 1.005465e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 8.843089e-04 1.010615e-02 -6.204790e-04 1.016372e-02 2.247689e-03 2.568727e-02 -1.577101e-03 2.583360e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -2.132848e-04 -6.225102e-03 2.522602e-04 6.233861e-03 -5.421159e-04 -1.582263e-02 6.411817e-04 1.584490e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.561488e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.561504e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.552249e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.530408e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.532061e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.546981e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.542128e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.526098e-02 < < < ====== Optimization Logs ====== < Energy difference: -9.285132e-07 [a.u.] < Max gradient: 3.418059e-04 [a.u.] < Rms gradient: 1.491787e-04 [a.u.] < < < Geometry otimization met convergence criterion(^^b < < < ********** DONE: Geometry optimization ********** > Error in pm3::Pm3Pddg::DoSCF: SCF did not met convergence criterion. maxIterationsSCF=50 > > key value pairs: > backtrace: > ../src/molds(+0x2a18f) [0x5609a38c718f] > ../src/molds(+0x2a302) [0x5609a38c7302] > ../src/molds(+0x1edc5) [0x5609a38bbdc5] > ../src/molds(+0xe645d) [0x5609a398345d] > ../src/molds(+0xe96b3) [0x5609a39866b3] > ../src/molds(+0xe6900) [0x5609a3983900] > ../src/molds(+0xf332a) [0x5609a399032a] > ../src/molds(+0xf36a0) [0x5609a39906a0] > ../src/molds(+0x29292) [0x5609a38c6292] > /lib/x86_64-linux-gnu/libc.so.6(__libc_start_main+0xea) [0x7fe399f16d0a] > ../src/molds(+0x2939a) [0x5609a38c639a] < >>>>> The MolDS finished normally! <<<<< > >>>>> The MolDS finished abnormally.............. <<<<< MPI processes: 1 MKL_NUM_THREADS:2 OMP_NUM_THREADS:2 command: ../src/molds < c2h6_pm3pddg_opt_steepest.in > temp.dat command: diff c2h6_pm3pddg_opt_steepest.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < < < < PM3/PDDG-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.259927e+00 -3.428464e+01 < Energy of MO: 1 occ -8.922997e-01 -2.428091e+01 < Energy of MO: 2 occ -5.710686e-01 -1.553969e+01 < Energy of MO: 3 occ -5.495756e-01 -1.495483e+01 < Energy of MO: 4 occ -4.834403e-01 -1.315518e+01 < Energy of MO: 5 occ -4.681431e-01 -1.273892e+01 < Energy of MO: 6 occ -4.113055e-01 -1.119228e+01 < Energy of MO: 7 unocc 9.040467e-02 2.460056e+00 < Energy of MO: 8 unocc 1.450769e-01 3.947774e+00 < Energy of MO: 9 unocc 1.572433e-01 4.278841e+00 < Energy of MO: 10 unocc 1.819101e-01 4.950066e+00 < Energy of MO: 11 unocc 1.930776e-01 5.253950e+00 < Energy of MO: 12 unocc 1.943505e-01 5.288589e+00 < Energy of MO: 13 unocc 2.057982e-01 5.600099e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.224512e+01 -3.332094e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.142362e+01 5.829710e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -6.283124e-02 1.128582e-01 -1.941971e-02 1.306211e-01 -1.597011e-01 2.868571e-01 -4.935998e-02 3.320058e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 1.808337e-01 2.553054e-01 -1.941971e-02 3.134626e-01 4.596334e-01 6.489217e-01 -4.935998e-02 7.967426e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -2.436649e-01 -1.424472e-01 -5.273559e-16 2.822477e-01 -6.193345e-01 -3.620646e-01 -1.340405e-15 7.174023e-01 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -3.160704e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.859411e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 1.131423e-01 < Mulliken charge(SCF): 0 3 H 1.000000e+00 9.015896e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 9.227289e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 9.979265e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 9.775077e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 1.088939e-01 < < ********** DONE: PM3/PDDG-SCF ********** < < < < ========== START: Steepest Descent step 1 < < Number of Line search steps: 4 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C -1.589912e-01 1.879736e-01 -2.051170e-02 -8.413452e-02 9.947136e-02 -1.085432e-02 < Atom coordinates: 1 C 3.159995e+00 -3.644185e-04 -1.683845e-01 1.672197e+00 -1.928420e-04 -8.910524e-02 < Atom coordinates: 2 H -7.458467e-01 2.160069e+00 -3.864139e-03 -3.946851e-01 1.143059e+00 -2.044814e-03 < Atom coordinates: 3 H -5.810380e-01 -9.268948e-01 -1.695602e+00 -3.074721e-01 -4.904916e-01 -8.972737e-01 < Atom coordinates: 4 H -7.691618e-01 -9.677705e-01 1.687068e+00 -4.070229e-01 -5.121221e-01 8.927582e-01 < Atom coordinates: 5 H 3.800798e+00 1.118618e+00 -1.960094e+00 2.011295e+00 5.919469e-01 -1.037237e+00 < Atom coordinates: 6 H 3.593669e+00 1.017036e+00 1.591912e+00 1.901688e+00 5.381921e-01 8.424033e-01 < Atom coordinates: 7 H 3.407339e+00 -2.086228e+00 -1.872490e-01 1.803086e+00 -1.103984e+00 -9.908790e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.490538e+00 8.549148e-02 -9.448632e-02 7.887586e-01 4.524014e-02 -5.000001e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.490541e+00 8.549388e-02 -9.448631e-02 7.887601e-01 4.524141e-02 -5.000000e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.219627e+00 -3.318800e+01 < Energy of MO: 1 occ -8.641984e-01 -2.351622e+01 < Energy of MO: 2 occ -5.571492e-01 -1.516092e+01 < Energy of MO: 3 occ -5.350113e-01 -1.455851e+01 < Energy of MO: 4 occ -4.662780e-01 -1.268817e+01 < Energy of MO: 5 occ -4.550403e-01 -1.238238e+01 < Energy of MO: 6 occ -4.227500e-01 -1.150370e+01 < Energy of MO: 7 unocc 1.043408e-01 2.839281e+00 < Energy of MO: 8 unocc 1.366743e-01 3.719126e+00 < Energy of MO: 9 unocc 1.517793e-01 4.130157e+00 < Energy of MO: 10 unocc 1.708684e-01 4.649604e+00 < Energy of MO: 11 unocc 1.813610e-01 4.935123e+00 < Energy of MO: 12 unocc 1.836028e-01 4.996128e+00 < Energy of MO: 13 unocc 1.952250e-01 5.312384e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.226407e+01 -3.337249e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.088410e+01 5.682897e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): 2.787559e-01 8.917674e-02 -4.031188e-02 2.954359e-01 7.085269e-01 2.266647e-01 -1.024626e-01 7.509233e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 4.365507e-01 2.208253e-01 -3.970657e-02 4.908329e-01 1.109601e+00 5.612820e-01 -1.009241e-01 1.247573e+00 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -1.577949e-01 -1.316485e-01 -6.053041e-04 2.055016e-01 -4.010746e-01 -3.346172e-01 -1.538530e-03 5.223332e-01 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -3.026703e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.837785e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 1.064646e-01 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.691117e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 9.134617e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 1.017840e-01 < Mulliken charge(SCF): 0 6 H 1.000000e+00 9.512231e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 1.048206e-01 < < < ====== Optimization Logs ====== < Energy difference: -1.894450e-02 [a.u.] < Max gradient: 8.010146e-02 [a.u.] < Rms gradient: 2.656751e-02 [a.u.] < < < < ========== START: Steepest Descent step 2 < < Number of Line search steps: 6 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C -1.209383e-01 1.727514e-01 -1.693594e-02 -6.399779e-02 9.141612e-02 -8.962112e-03 < Atom coordinates: 1 C 3.118393e+00 1.239389e-02 -1.739550e-01 1.650183e+00 6.558565e-03 -9.205304e-02 < Atom coordinates: 2 H -7.609495e-01 2.134094e+00 -8.605988e-03 -4.026771e-01 1.129314e+00 -4.554093e-03 < Atom coordinates: 3 H -6.779752e-01 -8.852928e-01 -1.710082e+00 -3.587690e-01 -4.684768e-01 -9.049366e-01 < Atom coordinates: 4 H -7.344374e-01 -8.452208e-01 1.565194e+00 -3.886475e-01 -4.472716e-01 8.282648e-01 < Atom coordinates: 5 H 3.749936e+00 9.708361e-01 -1.757265e+00 1.984381e+00 5.137443e-01 -9.299047e-01 < Atom coordinates: 6 H 3.682547e+00 9.678005e-01 1.551298e+00 1.948720e+00 5.121380e-01 8.209113e-01 < Atom coordinates: 7 H 3.488945e+00 -1.998017e+00 -1.845879e-01 1.846270e+00 -1.057305e+00 -9.767969e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.490538e+00 8.549184e-02 -9.448603e-02 7.887589e-01 4.524033e-02 -4.999985e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.490541e+00 8.549388e-02 -9.448631e-02 7.887601e-01 4.524141e-02 -5.000000e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.250372e+00 -3.402461e+01 < Energy of MO: 1 occ -8.889077e-01 -2.418860e+01 < Energy of MO: 2 occ -5.561283e-01 -1.513314e+01 < Energy of MO: 3 occ -5.478601e-01 -1.490815e+01 < Energy of MO: 4 occ -4.675701e-01 -1.272333e+01 < Energy of MO: 5 occ -4.626647e-01 -1.258985e+01 < Energy of MO: 6 occ -4.404638e-01 -1.198573e+01 < Energy of MO: 7 unocc 1.113903e-01 3.031109e+00 < Energy of MO: 8 unocc 1.510486e-01 4.110276e+00 < Energy of MO: 9 unocc 1.615908e-01 4.397143e+00 < Energy of MO: 10 unocc 1.781252e-01 4.847073e+00 < Energy of MO: 11 unocc 1.836470e-01 4.997329e+00 < Energy of MO: 12 unocc 1.915627e-01 5.212729e+00 < Energy of MO: 13 unocc 1.989566e-01 5.413928e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.227788e+01 -3.341007e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.131180e+01 5.799282e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): 1.926837e-02 8.192180e-02 -6.006433e-03 8.437137e-02 4.897533e-02 2.082245e-01 -1.526683e-02 2.144507e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 1.489527e-01 1.940552e-01 -2.120060e-02 2.455480e-01 3.786002e-01 4.932393e-01 -5.388657e-02 6.241209e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -1.296844e-01 -1.121334e-01 1.519417e-02 1.721128e-01 -3.296249e-01 -2.850148e-01 3.861974e-02 4.374671e-01 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.813524e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.665799e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.846938e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.344016e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.806823e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 9.404444e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.854761e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.536241e-02 < < < ====== Optimization Logs ====== < Energy difference: -1.381018e-02 [a.u.] < Max gradient: 9.482919e-02 [a.u.] < Rms gradient: 2.952153e-02 [a.u.] < < < < ========== START: Steepest Descent step 3 < < Number of Line search steps: 4 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C -9.540717e-02 1.732691e-01 -2.979664e-02 -5.048730e-02 9.169007e-02 -1.576770e-02 < Atom coordinates: 1 C 3.087051e+00 1.083755e-02 -1.599654e-01 1.633597e+00 5.734986e-03 -8.465002e-02 < Atom coordinates: 2 H -7.590517e-01 2.117909e+00 -1.053331e-02 -4.016728e-01 1.120749e+00 -5.573987e-03 < Atom coordinates: 3 H -7.114849e-01 -8.574202e-01 -1.703200e+00 -3.765016e-01 -4.537272e-01 -9.012946e-01 < Atom coordinates: 4 H -7.729055e-01 -8.872003e-01 1.664999e+00 -4.090040e-01 -4.694862e-01 8.810797e-01 < Atom coordinates: 5 H 3.805469e+00 1.031717e+00 -1.879111e+00 2.013768e+00 5.459611e-01 -9.943829e-01 < Atom coordinates: 6 H 3.725685e+00 9.582550e-01 1.556092e+00 1.971548e+00 5.070867e-01 8.234485e-01 < Atom coordinates: 7 H 3.529617e+00 -2.006680e+00 -1.857549e-01 1.867793e+00 -1.061889e+00 -9.829726e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.490539e+00 8.549199e-02 -9.448619e-02 7.887593e-01 4.524041e-02 -4.999994e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.490541e+00 8.549388e-02 -9.448631e-02 7.887601e-01 4.524141e-02 -5.000000e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.238200e+00 -3.369341e+01 < Energy of MO: 1 occ -8.767396e-01 -2.385749e+01 < Energy of MO: 2 occ -5.522342e-01 -1.502718e+01 < Energy of MO: 3 occ -5.413418e-01 -1.473078e+01 < Energy of MO: 4 occ -4.621801e-01 -1.257666e+01 < Energy of MO: 5 occ -4.570485e-01 -1.243702e+01 < Energy of MO: 6 occ -4.452256e-01 -1.211530e+01 < Energy of MO: 7 unocc 1.170741e-01 3.185774e+00 < Energy of MO: 8 unocc 1.487476e-01 4.047659e+00 < Energy of MO: 9 unocc 1.625466e-01 4.423155e+00 < Energy of MO: 10 unocc 1.707946e-01 4.647594e+00 < Energy of MO: 11 unocc 1.774433e-01 4.828517e+00 < Energy of MO: 12 unocc 1.877482e-01 5.108929e+00 < Energy of MO: 13 unocc 1.942047e-01 5.284622e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.228536e+01 -3.343042e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.113921e+01 5.752317e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): 9.774238e-02 6.971060e-02 -1.685744e-02 1.212325e-01 2.484364e-01 1.771867e-01 -4.284734e-02 3.081423e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 1.814052e-01 1.736175e-01 -2.310969e-02 2.521606e-01 4.610862e-01 4.412919e-01 -5.873899e-02 6.409284e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -8.366284e-02 -1.039069e-01 6.252254e-03 1.335485e-01 -2.126498e-01 -2.641051e-01 1.589165e-02 3.394466e-01 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.745201e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.647373e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.541348e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.284243e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.763137e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 9.351590e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.722803e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.262613e-02 < < < ====== Optimization Logs ====== < Energy difference: -7.480276e-03 [a.u.] < Max gradient: 6.881048e-02 [a.u.] < Rms gradient: 2.078265e-02 [a.u.] < < < < ========== START: Steepest Descent step 4 < < Number of Line search steps: 7 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C -5.632532e-02 1.612673e-01 -2.907439e-02 -2.980607e-02 8.533896e-02 -1.538550e-02 < Atom coordinates: 1 C 3.044816e+00 2.071198e-02 -1.618378e-01 1.611247e+00 1.096031e-02 -8.564086e-02 < Atom coordinates: 2 H -7.562386e-01 2.111895e+00 -1.152178e-02 -4.001842e-01 1.117567e+00 -6.097063e-03 < Atom coordinates: 3 H -7.656619e-01 -8.295934e-01 -1.704601e+00 -4.051708e-01 -4.390019e-01 -9.020362e-01 < Atom coordinates: 4 H -7.356699e-01 -8.078896e-01 1.579666e+00 -3.892998e-01 -4.275168e-01 8.359234e-01 < Atom coordinates: 5 H 3.757690e+00 9.469187e-01 -1.758323e+00 1.988484e+00 5.010878e-01 -9.304646e-01 < Atom coordinates: 6 H 3.779529e+00 9.360282e-01 1.539088e+00 2.000040e+00 4.953248e-01 8.144502e-01 < Atom coordinates: 7 H 3.575275e+00 -1.975418e+00 -1.881052e-01 1.891954e+00 -1.045346e+00 -9.954097e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.490540e+00 8.549229e-02 -9.448603e-02 7.887596e-01 4.524057e-02 -4.999985e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.490541e+00 8.549388e-02 -9.448631e-02 7.887601e-01 4.524141e-02 -5.000000e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.259164e+00 -3.426388e+01 < Energy of MO: 1 occ -8.874895e-01 -2.415001e+01 < Energy of MO: 2 occ -5.516037e-01 -1.501002e+01 < Energy of MO: 3 occ -5.488317e-01 -1.493459e+01 < Energy of MO: 4 occ -4.753931e-01 -1.293621e+01 < Energy of MO: 5 occ -4.543868e-01 -1.236459e+01 < Energy of MO: 6 occ -4.484029e-01 -1.220176e+01 < Energy of MO: 7 unocc 1.229280e-01 3.345069e+00 < Energy of MO: 8 unocc 1.554357e-01 4.229655e+00 < Energy of MO: 9 unocc 1.682249e-01 4.577670e+00 < Energy of MO: 10 unocc 1.718279e-01 4.675712e+00 < Energy of MO: 11 unocc 1.788872e-01 4.867807e+00 < Energy of MO: 12 unocc 1.910742e-01 5.199435e+00 < Energy of MO: 13 unocc 1.968755e-01 5.357299e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.229133e+01 -3.344669e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.142263e+01 5.829442e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): 2.303930e-03 5.769916e-02 1.859261e-03 5.777506e-02 5.856008e-03 1.466567e-01 4.725771e-03 1.468496e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 6.098728e-02 1.447560e-01 -1.350278e-02 1.576581e-01 1.550142e-01 3.679331e-01 -3.432064e-02 4.007269e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -5.868335e-02 -8.705681e-02 1.536204e-02 1.061066e-01 -1.491582e-01 -2.212764e-01 3.904641e-02 2.696962e-01 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.629476e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.564438e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.074843e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.190882e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.557112e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.884496e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.462172e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.769639e-02 < < < ====== Optimization Logs ====== < Energy difference: -5.979000e-03 [a.u.] < Max gradient: 7.027735e-02 [a.u.] < Rms gradient: 2.261648e-02 [a.u.] < < < < ========== START: Steepest Descent step 5 < < Number of Line search steps: 4 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C -3.612181e-02 1.629263e-01 -3.862236e-02 -1.911484e-02 8.621687e-02 -2.043807e-02 < Atom coordinates: 1 C 3.021589e+00 1.778478e-02 -1.505978e-01 1.598956e+00 9.411302e-03 -7.969290e-02 < Atom coordinates: 2 H -7.435353e-01 2.097279e+00 -1.332350e-02 -3.934619e-01 1.109832e+00 -7.050491e-03 < Atom coordinates: 3 H -7.768039e-01 -8.145924e-01 -1.698866e+00 -4.110669e-01 -4.310637e-01 -8.990010e-01 < Atom coordinates: 4 H -7.624398e-01 -8.454972e-01 1.658766e+00 -4.034658e-01 -4.474178e-01 8.777811e-01 < Atom coordinates: 5 H 3.795140e+00 9.994436e-01 -1.856365e+00 2.008302e+00 5.288828e-01 -9.823462e-01 < Atom coordinates: 6 H 3.791768e+00 9.276852e-01 1.533668e+00 2.006517e+00 4.909099e-01 8.115820e-01 < Atom coordinates: 7 H 3.586837e+00 -1.967261e+00 -1.878467e-01 1.898073e+00 -1.041030e+00 -9.940417e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.490540e+00 8.549248e-02 -9.448627e-02 7.887598e-01 4.524067e-02 -4.999998e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.490541e+00 8.549388e-02 -9.448631e-02 7.887601e-01 4.524141e-02 -5.000000e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.252544e+00 -3.408372e+01 < Energy of MO: 1 occ -8.777182e-01 -2.388412e+01 < Energy of MO: 2 occ -5.504053e-01 -1.497741e+01 < Energy of MO: 3 occ -5.446352e-01 -1.482040e+01 < Energy of MO: 4 occ -4.798409e-01 -1.305724e+01 < Energy of MO: 5 occ -4.487775e-01 -1.221195e+01 < Energy of MO: 6 occ -4.443223e-01 -1.209072e+01 < Energy of MO: 7 unocc 1.253271e-01 3.410350e+00 < Energy of MO: 8 unocc 1.534930e-01 4.176789e+00 < Energy of MO: 9 unocc 1.668008e-01 4.538916e+00 < Energy of MO: 10 unocc 1.710886e-01 4.655594e+00 < Energy of MO: 11 unocc 1.727407e-01 4.700551e+00 < Energy of MO: 12 unocc 1.891916e-01 5.148206e+00 < Energy of MO: 13 unocc 1.932064e-01 5.257455e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.229529e+01 -3.345744e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.132225e+01 5.802126e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): 4.453826e-02 5.295301e-02 -1.218043e-02 7.025696e-02 1.132050e-01 1.345932e-01 -3.095958e-02 1.785754e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 7.927364e-02 1.299654e-01 -1.414075e-02 1.528897e-01 2.014935e-01 3.303391e-01 -3.594222e-02 3.886070e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -3.473538e-02 -7.701237e-02 1.960322e-03 8.450618e-02 -8.828855e-02 -1.957460e-01 4.982642e-03 2.147933e-01 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.608003e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.567241e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.962150e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.221616e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.550624e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.875100e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.458416e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.684537e-02 < < < ====== Optimization Logs ====== < Energy difference: -3.950126e-03 [a.u.] < Max gradient: 4.878793e-02 [a.u.] < Rms gradient: 1.503505e-02 [a.u.] < < < < ========== START: Steepest Descent step 6 < < Number of Line search steps: 6 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C -1.158354e-02 1.559952e-01 -3.736464e-02 -6.129745e-03 8.254909e-02 -1.977251e-02 < Atom coordinates: 1 C 2.996250e+00 2.361259e-02 -1.530228e-01 1.585547e+00 1.249524e-02 -8.097617e-02 < Atom coordinates: 2 H -7.314215e-01 2.099240e+00 -1.282094e-02 -3.870516e-01 1.110870e+00 -6.784549e-03 < Atom coordinates: 3 H -7.933880e-01 -8.033605e-01 -1.697407e+00 -4.198429e-01 -4.251201e-01 -8.982291e-01 < Atom coordinates: 4 H -7.295802e-01 -8.006312e-01 1.600654e+00 -3.860772e-01 -4.236758e-01 8.470297e-01 < Atom coordinates: 5 H 3.749314e+00 9.501598e-01 -1.776866e+00 1.984051e+00 5.028029e-01 -9.402770e-01 < Atom coordinates: 6 H 3.806063e+00 9.216258e-01 1.526530e+00 2.014082e+00 4.877034e-01 8.078048e-01 < Atom coordinates: 7 H 3.599523e+00 -1.956824e+00 -1.901431e-01 1.904785e+00 -1.035507e+00 -1.006194e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.490540e+00 8.549264e-02 -9.448610e-02 7.887599e-01 4.524075e-02 -4.999989e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.490541e+00 8.549388e-02 -9.448631e-02 7.887601e-01 4.524141e-02 -5.000000e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.267188e+00 -3.448221e+01 < Energy of MO: 1 occ -8.827680e-01 -2.402153e+01 < Energy of MO: 2 occ -5.514717e-01 -1.500643e+01 < Energy of MO: 3 occ -5.501391e-01 -1.497017e+01 < Energy of MO: 4 occ -4.886534e-01 -1.329704e+01 < Energy of MO: 5 occ -4.472434e-01 -1.217021e+01 < Energy of MO: 6 occ -4.442395e-01 -1.208847e+01 < Energy of MO: 7 unocc 1.285892e-01 3.499117e+00 < Energy of MO: 8 unocc 1.569805e-01 4.271691e+00 < Energy of MO: 9 unocc 1.680889e-01 4.573970e+00 < Energy of MO: 10 unocc 1.698895e-01 4.622965e+00 < Energy of MO: 11 unocc 1.779399e-01 4.842031e+00 < Energy of MO: 12 unocc 1.915010e-01 5.211050e+00 < Energy of MO: 13 unocc 1.949273e-01 5.304285e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.229796e+01 -3.346473e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.151814e+01 5.855431e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -3.393292e-04 4.227576e-02 2.572331e-03 4.235531e-02 -8.624890e-04 1.074543e-01 6.538215e-03 1.076565e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 2.805532e-02 1.105496e-01 -8.633435e-03 1.143803e-01 7.130953e-02 2.809890e-01 -2.194401e-02 2.907257e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -2.839465e-02 -6.827379e-02 1.120577e-02 7.478727e-02 -7.217202e-02 -1.735347e-01 2.848222e-02 1.900903e-01 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.570858e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.541545e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.782890e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.228994e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.486806e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.701350e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.400667e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.523324e-02 < < < ====== Optimization Logs ====== < Energy difference: -2.678395e-03 [a.u.] < Max gradient: 4.763976e-02 [a.u.] < Rms gradient: 1.488627e-02 [a.u.] < < < < ========== START: Steepest Descent step 7 < < Number of Line search steps: 5 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 6.755433e-03 1.569567e-01 -4.436904e-02 3.574821e-03 8.305788e-02 -2.347908e-02 < Atom coordinates: 1 C 2.976006e+00 2.120396e-02 -1.444687e-01 1.574835e+00 1.122065e-02 -7.644953e-02 < Atom coordinates: 2 H -7.145512e-01 2.088994e+00 -1.436888e-02 -3.781242e-01 1.105448e+00 -7.603686e-03 < Atom coordinates: 3 H -7.972821e-01 -7.933996e-01 -1.694070e+00 -4.219035e-01 -4.198490e-01 -8.964634e-01 < Atom coordinates: 4 H -7.448222e-01 -8.272737e-01 1.657313e+00 -3.941429e-01 -4.377744e-01 8.770123e-01 < Atom coordinates: 5 H 3.770634e+00 9.901233e-01 -1.849212e+00 1.995334e+00 5.239507e-01 -9.785607e-01 < Atom coordinates: 6 H 3.807616e+00 9.161067e-01 1.521303e+00 2.014904e+00 4.847828e-01 8.050390e-01 < Atom coordinates: 7 H 3.601621e+00 -1.947091e+00 -1.894915e-01 1.905896e+00 -1.030356e+00 -1.002746e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.490540e+00 8.549285e-02 -9.448633e-02 7.887600e-01 4.524087e-02 -5.000001e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.490541e+00 8.549388e-02 -9.448631e-02 7.887601e-01 4.524141e-02 -5.000000e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.264359e+00 -3.440523e+01 < Energy of MO: 1 occ -8.750977e-01 -2.381281e+01 < Energy of MO: 2 occ -5.515040e-01 -1.500731e+01 < Energy of MO: 3 occ -5.476354e-01 -1.490204e+01 < Energy of MO: 4 occ -4.931234e-01 -1.341868e+01 < Energy of MO: 5 occ -4.429096e-01 -1.205228e+01 < Energy of MO: 6 occ -4.401054e-01 -1.197597e+01 < Energy of MO: 7 unocc 1.300017e-01 3.537555e+00 < Energy of MO: 8 unocc 1.553233e-01 4.226597e+00 < Energy of MO: 9 unocc 1.640492e-01 4.464041e+00 < Energy of MO: 10 unocc 1.679956e-01 4.571428e+00 < Energy of MO: 11 unocc 1.781727e-01 4.848366e+00 < Energy of MO: 12 unocc 1.898298e-01 5.165572e+00 < Energy of MO: 13 unocc 1.931191e-01 5.255079e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.229957e+01 -3.346911e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.146853e+01 5.841931e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): 2.683149e-02 3.928026e-02 -1.009085e-02 4.862811e-02 6.819886e-02 9.984048e-02 -2.564840e-02 1.236003e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 4.013861e-02 9.609210e-02 -9.022340e-03 1.045285e-01 1.020222e-01 2.442418e-01 -2.293250e-02 2.656849e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -1.330712e-02 -5.681184e-02 -1.068513e-03 5.835929e-02 -3.382334e-02 -1.444013e-01 -2.715891e-03 1.483345e-01 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.561101e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.545439e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.723223e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.281361e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.471121e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.667295e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.427170e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.495229e-02 < < < ====== Optimization Logs ====== < Energy difference: -1.611112e-03 [a.u.] < Max gradient: 2.972174e-02 [a.u.] < Rms gradient: 1.003861e-02 [a.u.] < < < < ========== START: Steepest Descent step 8 < < Number of Line search steps: 5 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 1.938528e-02 1.525672e-01 -4.228688e-02 1.025825e-02 8.073508e-02 -2.237725e-02 < Atom coordinates: 1 C 2.963497e+00 2.498903e-02 -1.476147e-01 1.568215e+00 1.322363e-02 -7.811434e-02 < Atom coordinates: 2 H -7.040454e-01 2.094331e+00 -1.351189e-02 -3.725648e-01 1.108272e+00 -7.150185e-03 < Atom coordinates: 3 H -8.006920e-01 -7.896884e-01 -1.693680e+00 -4.237080e-01 -4.178851e-01 -8.962570e-01 < Atom coordinates: 4 H -7.178353e-01 -7.967371e-01 1.611635e+00 -3.798621e-01 -4.216151e-01 8.528405e-01 < Atom coordinates: 5 H 3.732257e+00 9.551753e-01 -1.788114e+00 1.975025e+00 5.054570e-01 -9.462289e-01 < Atom coordinates: 6 H 3.808546e+00 9.161751e-01 1.519096e+00 2.015396e+00 4.848190e-01 8.038712e-01 < Atom coordinates: 7 H 3.603550e+00 -1.944591e+00 -1.912698e-01 1.906917e+00 -1.029033e+00 -1.012156e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.490540e+00 8.549293e-02 -9.448617e-02 7.887600e-01 4.524091e-02 -4.999993e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.490541e+00 8.549388e-02 -9.448631e-02 7.887601e-01 4.524141e-02 -5.000000e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.274642e+00 -3.468506e+01 < Energy of MO: 1 occ -8.786964e-01 -2.391074e+01 < Energy of MO: 2 occ -5.528272e-01 -1.504331e+01 < Energy of MO: 3 occ -5.519369e-01 -1.501909e+01 < Energy of MO: 4 occ -4.973531e-01 -1.353377e+01 < Energy of MO: 5 occ -4.426160e-01 -1.204429e+01 < Energy of MO: 6 occ -4.408210e-01 -1.199545e+01 < Energy of MO: 7 unocc 1.318637e-01 3.588222e+00 < Energy of MO: 8 unocc 1.576126e-01 4.288892e+00 < Energy of MO: 9 unocc 1.660092e-01 4.517375e+00 < Energy of MO: 10 unocc 1.677053e-01 4.563530e+00 < Energy of MO: 11 unocc 1.807088e-01 4.917377e+00 < Energy of MO: 12 unocc 1.920130e-01 5.224982e+00 < Energy of MO: 13 unocc 1.941569e-01 5.283320e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.230081e+01 -3.347247e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.160711e+01 5.879641e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -1.963434e-03 3.194090e-02 1.688313e-03 3.204570e-02 -4.990552e-03 8.118570e-02 4.291264e-03 8.145206e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 1.229755e-02 8.396569e-02 -5.669517e-03 8.505063e-02 3.125726e-02 2.134195e-01 -1.441048e-02 2.161772e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -1.426098e-02 -5.202479e-02 7.357830e-03 5.444347e-02 -3.624781e-02 -1.322338e-01 1.870174e-02 1.383815e-01 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.550981e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.537709e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.652569e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.299889e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.463587e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.610146e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.416023e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.444676e-02 < < < ====== Optimization Logs ====== < Energy difference: -1.233951e-03 [a.u.] < Max gradient: 3.014178e-02 [a.u.] < Rms gradient: 9.405761e-03 [a.u.] < < < < ========== START: Steepest Descent step 9 < < Number of Line search steps: 5 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 3.120675e-02 1.531394e-01 -4.650733e-02 1.651390e-02 8.103786e-02 -2.461062e-02 < Atom coordinates: 1 C 2.950688e+00 2.336923e-02 -1.424436e-01 1.561437e+00 1.236646e-02 -7.537790e-02 < Atom coordinates: 2 H -6.893580e-01 2.088633e+00 -1.454281e-02 -3.647925e-01 1.105257e+00 -7.695723e-03 < Atom coordinates: 3 H -8.000964e-01 -7.843154e-01 -1.692310e+00 -4.233928e-01 -4.150418e-01 -8.955320e-01 < Atom coordinates: 4 H -7.248609e-01 -8.132056e-01 1.646330e+00 -3.835799e-01 -4.303299e-01 8.712005e-01 < Atom coordinates: 5 H 3.741230e+00 9.806461e-01 -1.832419e+00 1.979773e+00 5.189355e-01 -9.696742e-01 < Atom coordinates: 6 H 3.805063e+00 9.140541e-01 1.516449e+00 2.013552e+00 4.836966e-01 8.024700e-01 < Atom coordinates: 7 H 3.601568e+00 -1.938659e+00 -1.906837e-01 1.905867e+00 -1.025894e+00 -1.009055e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.490541e+00 8.549309e-02 -9.448631e-02 7.887601e-01 4.524099e-02 -5.000000e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.490541e+00 8.549388e-02 -9.448631e-02 7.887601e-01 4.524141e-02 -5.000000e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.273586e+00 -3.465633e+01 < Energy of MO: 1 occ -8.736661e-01 -2.377385e+01 < Energy of MO: 2 occ -5.530798e-01 -1.505019e+01 < Energy of MO: 3 occ -5.509694e-01 -1.499276e+01 < Energy of MO: 4 occ -4.999600e-01 -1.360471e+01 < Energy of MO: 5 occ -4.398556e-01 -1.196918e+01 < Energy of MO: 6 occ -4.383486e-01 -1.192817e+01 < Energy of MO: 7 unocc 1.326417e-01 3.609394e+00 < Energy of MO: 8 unocc 1.565178e-01 4.259099e+00 < Energy of MO: 9 unocc 1.637584e-01 4.456128e+00 < Energy of MO: 10 unocc 1.660116e-01 4.517442e+00 < Energy of MO: 11 unocc 1.812988e-01 4.933431e+00 < Energy of MO: 12 unocc 1.911918e-01 5.202637e+00 < Energy of MO: 13 unocc 1.930834e-01 5.254110e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.230149e+01 -3.347434e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.158473e+01 5.873550e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): 1.416364e-02 2.908667e-02 -6.069441e-03 3.291628e-02 3.600038e-02 7.393097e-02 -1.542698e-02 8.366485e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 2.060817e-02 7.281386e-02 -5.897608e-03 7.590347e-02 5.238075e-02 1.850744e-01 -1.499023e-02 1.929274e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -6.444535e-03 -4.372718e-02 -1.718329e-04 4.419987e-02 -1.638038e-02 -1.111434e-01 -4.367556e-04 1.123449e-01 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.549707e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.543088e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.629973e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.346119e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.461435e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.594334e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.446320e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.449765e-02 < < < ====== Optimization Logs ====== < Energy difference: -6.856975e-04 [a.u.] < Max gradient: 1.828737e-02 [a.u.] < Rms gradient: 6.141927e-03 [a.u.] < < < < ========== START: Steepest Descent step 10 < < Number of Line search steps: 5 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 3.897772e-02 1.504352e-01 -4.525377e-02 2.062612e-02 7.960686e-02 -2.394726e-02 < Atom coordinates: 1 C 2.943046e+00 2.553089e-02 -1.443419e-01 1.557393e+00 1.351036e-02 -7.638243e-02 < Atom coordinates: 2 H -6.797819e-01 2.093015e+00 -1.397891e-02 -3.597251e-01 1.107576e+00 -7.397322e-03 < Atom coordinates: 3 H -7.998242e-01 -7.823494e-01 -1.692241e+00 -4.232487e-01 -4.140014e-01 -8.954956e-01 < Atom coordinates: 4 H -7.067977e-01 -7.952916e-01 1.619059e+00 -3.740212e-01 -4.208502e-01 8.567689e-01 < Atom coordinates: 5 H 3.715246e+00 9.606802e-01 -1.796085e+00 1.966024e+00 5.083701e-01 -9.504472e-01 < Atom coordinates: 6 H 3.802407e+00 9.152695e-01 1.515604e+00 2.012147e+00 4.843398e-01 8.020230e-01 < Atom coordinates: 7 H 3.600758e+00 -1.937703e+00 -1.918482e-01 1.905439e+00 -1.025389e+00 -1.015217e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.490541e+00 8.549316e-02 -9.448622e-02 7.887601e-01 4.524103e-02 -4.999995e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.490541e+00 8.549388e-02 -9.448631e-02 7.887601e-01 4.524141e-02 -5.000000e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.280149e+00 -3.483491e+01 < Energy of MO: 1 occ -8.755141e-01 -2.382414e+01 < Energy of MO: 2 occ -5.542914e-01 -1.508316e+01 < Energy of MO: 3 occ -5.536521e-01 -1.506576e+01 < Energy of MO: 4 occ -5.022682e-01 -1.366752e+01 < Energy of MO: 5 occ -4.398244e-01 -1.196833e+01 < Energy of MO: 6 occ -4.387076e-01 -1.193794e+01 < Energy of MO: 7 unocc 1.338093e-01 3.641166e+00 < Energy of MO: 8 unocc 1.577834e-01 4.293540e+00 < Energy of MO: 9 unocc 1.648895e-01 4.486907e+00 < Energy of MO: 10 unocc 1.660778e-01 4.519242e+00 < Energy of MO: 11 unocc 1.826307e-01 4.969674e+00 < Energy of MO: 12 unocc 1.924965e-01 5.238138e+00 < Energy of MO: 13 unocc 1.938333e-01 5.274516e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.230196e+01 -3.347561e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.167263e+01 5.897471e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -2.245420e-03 2.404962e-02 1.050792e-03 2.417706e-02 -5.707288e-03 6.112804e-02 2.670847e-03 6.145196e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 5.220271e-03 6.347964e-02 -3.883941e-03 6.381223e-02 1.326861e-02 1.613492e-01 -9.871995e-03 1.621945e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -7.465690e-03 -3.943002e-02 4.934733e-03 4.043284e-02 -1.897590e-02 -1.002211e-01 1.254284e-02 1.027701e-01 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.547194e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.541124e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.595850e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.367387e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.466693e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.569645e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.449025e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.434573e-02 < < < ====== Optimization Logs ====== < Energy difference: -4.677000e-04 [a.u.] < Max gradient: 1.798204e-02 [a.u.] < Rms gradient: 5.663110e-03 [a.u.] < < < < ========== START: Steepest Descent step 11 < < Number of Line search steps: 5 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 4.607946e-02 1.507665e-01 -4.777518e-02 2.438420e-02 7.978222e-02 -2.528153e-02 < Atom coordinates: 1 C 2.935405e+00 2.442835e-02 -1.412201e-01 1.553349e+00 1.292692e-02 -7.473045e-02 < Atom coordinates: 2 H -6.684001e-01 2.090333e+00 -1.463249e-02 -3.537021e-01 1.106156e+00 -7.743179e-03 < Atom coordinates: 3 H -7.980490e-01 -7.794969e-01 -1.692077e+00 -4.223093e-01 -4.124920e-01 -8.954086e-01 < Atom coordinates: 4 H -7.099655e-01 -8.055217e-01 1.640517e+00 -3.756976e-01 -4.262637e-01 8.681243e-01 < Atom coordinates: 5 H 3.718578e+00 9.772056e-01 -1.823762e+00 1.967787e+00 5.171149e-01 -9.650933e-01 < Atom coordinates: 6 H 3.798024e+00 9.149873e-01 1.514739e+00 2.009828e+00 4.841904e-01 8.015653e-01 < Atom coordinates: 7 H 3.598252e+00 -1.934694e+00 -1.914322e-01 1.904113e+00 -1.023796e+00 -1.013016e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.490541e+00 8.549327e-02 -9.448630e-02 7.887601e-01 4.524109e-02 -5.000000e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.490541e+00 8.549388e-02 -9.448631e-02 7.887601e-01 4.524141e-02 -5.000000e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.279628e+00 -3.482073e+01 < Energy of MO: 1 occ -8.721999e-01 -2.373396e+01 < Energy of MO: 2 occ -5.545010e-01 -1.508886e+01 < Energy of MO: 3 occ -5.533206e-01 -1.505674e+01 < Energy of MO: 4 occ -5.036192e-01 -1.370428e+01 < Energy of MO: 5 occ -4.381198e-01 -1.192194e+01 < Energy of MO: 6 occ -4.372888e-01 -1.189933e+01 < Energy of MO: 7 unocc 1.342503e-01 3.653166e+00 < Energy of MO: 8 unocc 1.570232e-01 4.272854e+00 < Energy of MO: 9 unocc 1.636302e-01 4.452639e+00 < Energy of MO: 10 unocc 1.649464e-01 4.488455e+00 < Energy of MO: 11 unocc 1.829562e-01 4.978531e+00 < Energy of MO: 12 unocc 1.920658e-01 5.226418e+00 < Energy of MO: 13 unocc 1.931683e-01 5.256418e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.230223e+01 -3.347633e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.166017e+01 5.894080e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): 8.182930e-03 2.166412e-02 -3.856735e-03 2.347699e-02 2.079894e-02 5.506472e-02 -9.802844e-03 5.967256e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 1.137571e-02 5.498626e-02 -4.036185e-03 5.629553e-02 2.891418e-02 1.397612e-01 -1.025896e-02 1.430890e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -3.192780e-03 -3.332214e-02 1.794507e-04 3.347523e-02 -8.115238e-03 -8.469644e-02 4.561182e-04 8.508556e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.548920e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.546206e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.589109e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.403204e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.470705e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.563774e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.474338e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.450127e-02 < < < ====== Optimization Logs ====== < Energy difference: -2.665295e-04 [a.u.] < Max gradient: 1.054291e-02 [a.u.] < Rms gradient: 3.594459e-03 [a.u.] < < < < ========== START: Steepest Descent step 12 < < Number of Line search steps: 5 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 5.055953e-02 1.491049e-01 -4.700338e-02 2.675495e-02 7.890290e-02 -2.487312e-02 < Atom coordinates: 1 C 2.931041e+00 2.564322e-02 -1.423927e-01 1.551040e+00 1.356981e-02 -7.535098e-02 < Atom coordinates: 2 H -6.606863e-01 2.093554e+00 -1.429494e-02 -3.496201e-01 1.107861e+00 -7.564554e-03 < Atom coordinates: 3 H -7.967621e-01 -7.783547e-01 -1.692195e+00 -4.216283e-01 -4.118876e-01 -8.954711e-01 < Atom coordinates: 4 H -6.982733e-01 -7.948832e-01 1.624235e+00 -3.695103e-01 -4.206341e-01 8.595080e-01 < Atom coordinates: 5 H 3.701252e+00 9.656506e-01 -1.801894e+00 1.958618e+00 5.110003e-01 -9.535212e-01 < Atom coordinates: 6 H 3.794619e+00 9.163494e-01 1.514422e+00 2.008026e+00 4.849112e-01 8.013974e-01 < Atom coordinates: 7 H 3.596905e+00 -1.934178e+00 -1.921423e-01 1.903400e+00 -1.023523e+00 -1.016773e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.490541e+00 8.549334e-02 -9.448625e-02 7.887601e-01 4.524113e-02 -4.999997e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.490541e+00 8.549388e-02 -9.448631e-02 7.887601e-01 4.524141e-02 -5.000000e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.283750e+00 -3.493290e+01 < Energy of MO: 1 occ -8.732124e-01 -2.376151e+01 < Energy of MO: 2 occ -5.554396e-01 -1.511440e+01 < Energy of MO: 3 occ -5.549961e-01 -1.510233e+01 < Energy of MO: 4 occ -5.048040e-01 -1.373653e+01 < Energy of MO: 5 occ -4.382326e-01 -1.192501e+01 < Energy of MO: 6 occ -4.375347e-01 -1.190602e+01 < Energy of MO: 7 unocc 1.349728e-01 3.672825e+00 < Energy of MO: 8 unocc 1.577420e-01 4.292413e+00 < Energy of MO: 9 unocc 1.643531e-01 4.472311e+00 < Energy of MO: 10 unocc 1.651285e-01 4.493412e+00 < Energy of MO: 11 unocc 1.836258e-01 4.996753e+00 < Energy of MO: 12 unocc 1.928622e-01 5.248089e+00 < Energy of MO: 13 unocc 1.936892e-01 5.270592e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.230240e+01 -3.347680e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.171529e+01 5.909078e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -1.853305e-03 1.810890e-02 5.828608e-04 1.821281e-02 -4.710633e-03 4.602823e-02 1.481485e-03 4.629237e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 2.259071e-03 4.789223e-02 -2.771259e-03 4.802551e-02 5.741988e-03 1.217299e-01 -7.043839e-03 1.220687e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -4.112376e-03 -2.978334e-02 3.354120e-03 3.025242e-02 -1.045262e-02 -7.570171e-02 8.525324e-03 7.689400e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.549311e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.546456e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.572805e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.421365e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.479872e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.553920e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.480215e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.449491e-02 < < < ====== Optimization Logs ====== < Energy difference: -1.719161e-04 [a.u.] < Max gradient: 1.038759e-02 [a.u.] < Rms gradient: 3.322246e-03 [a.u.] < < < < ========== START: Steepest Descent step 13 < < Number of Line search steps: 5 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 5.466606e-02 1.492846e-01 -4.850142e-02 2.892803e-02 7.899799e-02 -2.566585e-02 < Atom coordinates: 1 C 2.926627e+00 2.489476e-02 -1.405137e-01 1.548704e+00 1.317374e-02 -7.435665e-02 < Atom coordinates: 2 H -6.524302e-01 2.092513e+00 -1.469244e-02 -3.452512e-01 1.107310e+00 -7.774902e-03 < Atom coordinates: 3 H -7.951250e-01 -7.767989e-01 -1.692547e+00 -4.207620e-01 -4.110643e-01 -8.956573e-01 < Atom coordinates: 4 H -6.997742e-01 -8.011771e-01 1.637503e+00 -3.703045e-01 -4.239647e-01 8.665294e-01 < Atom coordinates: 5 H 3.702169e+00 9.763373e-01 -1.819204e+00 1.959104e+00 5.166554e-01 -9.626813e-01 < Atom coordinates: 6 H 3.790844e+00 9.168464e-01 1.514405e+00 2.006028e+00 4.851742e-01 8.013887e-01 < Atom coordinates: 7 H 3.595037e+00 -1.932802e+00 -1.918760e-01 1.902412e+00 -1.022795e+00 -1.015364e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.490541e+00 8.549342e-02 -9.448630e-02 7.887601e-01 4.524117e-02 -5.000000e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.490541e+00 8.549388e-02 -9.448631e-02 7.887601e-01 4.524141e-02 -5.000000e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.283407e+00 -3.492356e+01 < Energy of MO: 1 occ -8.710590e-01 -2.370291e+01 < Energy of MO: 2 occ -5.555709e-01 -1.511797e+01 < Energy of MO: 3 occ -5.548992e-01 -1.509970e+01 < Energy of MO: 4 occ -5.054551e-01 -1.375424e+01 < Energy of MO: 5 occ -4.371998e-01 -1.189691e+01 < Energy of MO: 6 occ -4.367326e-01 -1.188419e+01 < Energy of MO: 7 unocc 1.352262e-01 3.679721e+00 < Energy of MO: 8 unocc 1.572184e-01 4.278165e+00 < Energy of MO: 9 unocc 1.636442e-01 4.453021e+00 < Energy of MO: 10 unocc 1.644194e-01 4.474116e+00 < Energy of MO: 11 unocc 1.837543e-01 5.000249e+00 < Energy of MO: 12 unocc 1.926221e-01 5.241557e+00 < Energy of MO: 13 unocc 1.932690e-01 5.259161e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.230250e+01 -3.347707e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.170721e+01 5.906879e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): 4.987507e-03 1.619276e-02 -2.514855e-03 1.712907e-02 1.267698e-02 4.115789e-02 -6.392125e-03 4.353777e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 6.664081e-03 4.147112e-02 -2.851568e-03 4.209983e-02 1.693841e-02 1.054091e-01 -7.247964e-03 1.070071e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -1.676574e-03 -2.527837e-02 3.367129e-04 2.533614e-02 -4.261426e-03 -6.425121e-02 8.558390e-04 6.439806e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.551645e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.550574e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.571736e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.447231e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.485954e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.552744e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.498783e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.465752e-02 < < < ====== Optimization Logs ====== < Energy difference: -9.987581e-05 [a.u.] < Max gradient: 5.899652e-03 [a.u.] < Rms gradient: 2.068007e-03 [a.u.] < < < < ========== START: Steepest Descent step 14 < < Number of Line search steps: 5 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 5.717303e-02 1.482584e-01 -4.802377e-02 3.025467e-02 7.845494e-02 -2.541309e-02 < Atom coordinates: 1 C 2.924210e+00 2.556493e-02 -1.412396e-01 1.547425e+00 1.352838e-02 -7.474080e-02 < Atom coordinates: 2 H -6.466588e-01 2.094752e+00 -1.449352e-02 -3.421971e-01 1.108495e+00 -7.669640e-03 < Atom coordinates: 3 H -7.938909e-01 -7.760424e-01 -1.692712e+00 -4.201090e-01 -4.106639e-01 -8.957447e-01 < Atom coordinates: 4 H -6.924609e-01 -7.947830e-01 1.627775e+00 -3.664345e-01 -4.205811e-01 8.613814e-01 < Atom coordinates: 5 H 3.690828e+00 9.696218e-01 -1.805994e+00 1.953102e+00 5.131018e-01 -9.556908e-01 < Atom coordinates: 6 H 3.787837e+00 9.180228e-01 1.514267e+00 2.004437e+00 4.857967e-01 8.013155e-01 < Atom coordinates: 7 H 3.593995e+00 -1.932408e+00 -1.922936e-01 1.901860e+00 -1.022586e+00 -1.017574e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.490541e+00 8.549347e-02 -9.448627e-02 7.887601e-01 4.524120e-02 -4.999998e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.490541e+00 8.549388e-02 -9.448631e-02 7.887601e-01 4.524141e-02 -5.000000e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.285960e+00 -3.499302e+01 < Energy of MO: 1 occ -8.716421e-01 -2.371878e+01 < Energy of MO: 2 occ -5.562324e-01 -1.513598e+01 < Energy of MO: 3 occ -5.559369e-01 -1.512794e+01 < Energy of MO: 4 occ -5.060451e-01 -1.377030e+01 < Energy of MO: 5 occ -4.373488e-01 -1.190096e+01 < Energy of MO: 6 occ -4.369152e-01 -1.188916e+01 < Energy of MO: 7 unocc 1.356700e-01 3.691799e+00 < Energy of MO: 8 unocc 1.576339e-01 4.289471e+00 < Energy of MO: 9 unocc 1.641163e-01 4.465868e+00 < Energy of MO: 10 unocc 1.646065e-01 4.479206e+00 < Energy of MO: 11 unocc 1.840839e-01 5.009218e+00 < Energy of MO: 12 unocc 1.931099e-01 5.254830e+00 < Energy of MO: 13 unocc 1.936177e-01 5.268648e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.230256e+01 -3.347725e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.174135e+01 5.916171e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -1.309027e-03 1.364543e-02 2.690748e-04 1.371072e-02 -3.327216e-03 3.468324e-02 6.839201e-04 3.484918e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 1.079679e-03 3.610389e-02 -2.034194e-03 3.617727e-02 2.744270e-03 9.176695e-02 -5.170406e-03 9.195345e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -2.388706e-03 -2.245846e-02 2.303269e-03 2.270227e-02 -6.071485e-03 -5.708371e-02 5.854326e-03 5.770344e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.552825e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.551447e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.563571e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.461014e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.494908e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.549100e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.504115e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.470017e-02 < < < ====== Optimization Logs ====== < Energy difference: -6.296152e-05 [a.u.] < Max gradient: 5.942938e-03 [a.u.] < Rms gradient: 1.936244e-03 [a.u.] < < < < ========== START: Steepest Descent step 15 < < Number of Line search steps: 5 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 5.951739e-02 1.483439e-01 -4.891136e-02 3.149525e-02 7.850023e-02 -2.588278e-02 < Atom coordinates: 1 C 2.921685e+00 2.505931e-02 -1.401106e-01 1.546089e+00 1.326082e-02 -7.414331e-02 < Atom coordinates: 2 H -6.408922e-01 2.094491e+00 -1.472582e-02 -3.391455e-01 1.108357e+00 -7.792566e-03 < Atom coordinates: 3 H -7.927383e-01 -7.751289e-01 -1.693187e+00 -4.194990e-01 -4.101805e-01 -8.959962e-01 < Atom coordinates: 4 H -6.932837e-01 -7.985966e-01 1.635942e+00 -3.668699e-01 -4.225991e-01 8.657030e-01 < Atom coordinates: 5 H 3.690808e+00 9.764777e-01 -1.816771e+00 1.953092e+00 5.167297e-01 -9.613939e-01 < Atom coordinates: 6 H 3.784999e+00 9.187404e-01 1.514539e+00 2.002935e+00 4.861765e-01 8.014594e-01 < Atom coordinates: 7 H 3.592913e+00 -1.931814e+00 -1.921261e-01 1.901288e+00 -1.022272e+00 -1.016687e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.490541e+00 8.549353e-02 -9.448630e-02 7.887601e-01 4.524123e-02 -5.000000e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.490541e+00 8.549388e-02 -9.448631e-02 7.887601e-01 4.524141e-02 -5.000000e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.285708e+00 -3.498618e+01 < Energy of MO: 1 occ -8.702649e-01 -2.368130e+01 < Energy of MO: 2 occ -5.563042e-01 -1.513793e+01 < Energy of MO: 3 occ -5.559174e-01 -1.512740e+01 < Energy of MO: 4 occ -5.063465e-01 -1.377850e+01 < Energy of MO: 5 occ -4.367268e-01 -1.188404e+01 < Energy of MO: 6 occ -4.364604e-01 -1.187679e+01 < Energy of MO: 7 unocc 1.358164e-01 3.695782e+00 < Energy of MO: 8 unocc 1.572820e-01 4.279895e+00 < Energy of MO: 9 unocc 1.637120e-01 4.454867e+00 < Energy of MO: 10 unocc 1.641704e-01 4.467341e+00 < Energy of MO: 11 unocc 1.841166e-01 5.010107e+00 < Energy of MO: 12 unocc 1.929695e-01 5.251009e+00 < Energy of MO: 13 unocc 1.933508e-01 5.261386e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.230260e+01 -3.347735e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.173581e+01 5.914663e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): 3.150150e-03 1.213555e-02 -1.668050e-03 1.264822e-02 8.006883e-03 3.084549e-02 -4.239762e-03 3.214856e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 4.105170e-03 3.126718e-02 -2.058564e-03 3.160264e-02 1.043430e-02 7.947327e-02 -5.232348e-03 8.032592e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -9.550199e-04 -1.913164e-02 3.905131e-04 1.915944e-02 -2.427419e-03 -4.862778e-02 9.925855e-04 4.869844e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.554845e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.554452e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.563955e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.478741e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.500677e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.549442e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.516617e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.483538e-02 < < < ====== Optimization Logs ====== < Energy difference: -3.735450e-05 [a.u.] < Max gradient: 3.280503e-03 [a.u.] < Rms gradient: 1.191352e-03 [a.u.] < < < < ========== START: Steepest Descent step 16 < < Number of Line search steps: 5 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 6.091140e-02 1.477039e-01 -4.861612e-02 3.223292e-02 7.816153e-02 -2.572654e-02 < Atom coordinates: 1 C 2.920354e+00 2.542051e-02 -1.405581e-01 1.545385e+00 1.345196e-02 -7.438012e-02 < Atom coordinates: 2 H -6.367543e-01 2.095996e+00 -1.460336e-02 -3.369559e-01 1.109154e+00 -7.727765e-03 < Atom coordinates: 3 H -7.918496e-01 -7.745661e-01 -1.693331e+00 -4.190288e-01 -4.098827e-01 -8.960722e-01 < Atom coordinates: 4 H -6.888497e-01 -7.947067e-01 1.630114e+00 -3.645236e-01 -4.205407e-01 8.626189e-01 < Atom coordinates: 5 H 3.683485e+00 9.725705e-01 -1.808778e+00 1.949217e+00 5.146621e-01 -9.571640e-01 < Atom coordinates: 6 H 3.782684e+00 9.196645e-01 1.514447e+00 2.001710e+00 4.866655e-01 8.014107e-01 < Atom coordinates: 7 H 3.592332e+00 -1.931465e+00 -1.923632e-01 1.900980e+00 -1.022087e+00 -1.017942e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.490541e+00 8.549357e-02 -9.448628e-02 7.887601e-01 4.524125e-02 -4.999998e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.490541e+00 8.549388e-02 -9.448631e-02 7.887601e-01 4.524141e-02 -5.000000e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.287276e+00 -3.502885e+01 < Energy of MO: 1 occ -8.706135e-01 -2.369079e+01 < Energy of MO: 2 occ -5.567461e-01 -1.514995e+01 < Energy of MO: 3 occ -5.565550e-01 -1.514475e+01 < Energy of MO: 4 occ -5.066393e-01 -1.378647e+01 < Energy of MO: 5 occ -4.368599e-01 -1.188766e+01 < Energy of MO: 6 occ -4.365924e-01 -1.188038e+01 < Energy of MO: 7 unocc 1.360878e-01 3.703167e+00 < Energy of MO: 8 unocc 1.575262e-01 4.286540e+00 < Energy of MO: 9 unocc 1.640179e-01 4.463189e+00 < Energy of MO: 10 unocc 1.643223e-01 4.471473e+00 < Energy of MO: 11 unocc 1.842792e-01 5.014532e+00 < Energy of MO: 12 unocc 1.932681e-01 5.259134e+00 < Energy of MO: 13 unocc 1.935781e-01 5.267571e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.230262e+01 -3.347741e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.175682e+01 5.920379e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -8.282185e-04 1.029104e-02 7.758477e-05 1.032461e-02 -2.105122e-03 2.615723e-02 1.972009e-04 2.624254e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 6.309745e-04 2.721403e-02 -1.518933e-03 2.726369e-02 1.603778e-03 6.917119e-02 -3.860744e-03 6.929741e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -1.459193e-03 -1.692299e-02 1.596518e-03 1.706065e-02 -3.708900e-03 -4.301396e-02 4.057945e-03 4.336385e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.555985e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.555298e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.559437e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.488524e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.507811e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.547942e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.520445e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.488673e-02 < < < ====== Optimization Logs ====== < Energy difference: -2.340124e-05 [a.u.] < Max gradient: 3.411863e-03 [a.u.] < Rms gradient: 1.133357e-03 [a.u.] < < < < ========== START: Steepest Descent step 17 < < Number of Line search steps: 5 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 6.225210e-02 1.477342e-01 -4.914147e-02 3.294239e-02 7.817755e-02 -2.600455e-02 < Atom coordinates: 1 C 2.918904e+00 2.507966e-02 -1.398798e-01 1.544618e+00 1.327158e-02 -7.402122e-02 < Atom coordinates: 2 H -6.328071e-01 2.096062e+00 -1.473068e-02 -3.348671e-01 1.109188e+00 -7.795138e-03 < Atom coordinates: 3 H -7.911514e-01 -7.739748e-01 -1.693763e+00 -4.186593e-01 -4.095698e-01 -8.963008e-01 < Atom coordinates: 4 H -6.893943e-01 -7.969807e-01 1.635111e+00 -3.648117e-01 -4.217440e-01 8.652634e-01 < Atom coordinates: 5 H 3.683162e+00 9.769363e-01 -1.815453e+00 1.949045e+00 5.169724e-01 -9.606964e-01 < Atom coordinates: 6 H 3.780683e+00 9.203612e-01 1.514752e+00 2.000651e+00 4.870342e-01 8.015723e-01 < Atom coordinates: 7 H 3.591856e+00 -1.931208e+00 -1.922535e-01 1.900728e+00 -1.021951e+00 -1.017362e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.490541e+00 8.549362e-02 -9.448630e-02 7.887601e-01 4.524127e-02 -5.000000e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.490541e+00 8.549388e-02 -9.448631e-02 7.887601e-01 4.524141e-02 -5.000000e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.287092e+00 -3.502383e+01 < Energy of MO: 1 occ -8.697442e-01 -2.366713e+01 < Energy of MO: 2 occ -5.567816e-01 -1.515092e+01 < Energy of MO: 3 occ -5.565568e-01 -1.514480e+01 < Energy of MO: 4 occ -5.067764e-01 -1.379020e+01 < Energy of MO: 5 occ -4.364847e-01 -1.187745e+01 < Energy of MO: 6 occ -4.363310e-01 -1.187327e+01 < Energy of MO: 7 unocc 1.361726e-01 3.705474e+00 < Energy of MO: 8 unocc 1.572954e-01 4.280260e+00 < Energy of MO: 9 unocc 1.637834e-01 4.456810e+00 < Energy of MO: 10 unocc 1.640552e-01 4.464206e+00 < Energy of MO: 11 unocc 1.842755e-01 5.014431e+00 < Energy of MO: 12 unocc 1.931833e-01 5.256828e+00 < Energy of MO: 13 unocc 1.934089e-01 5.262967e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.230264e+01 -3.347745e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.175302e+01 5.919344e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): 2.046950e-03 9.110902e-03 -1.121403e-03 9.405109e-03 5.202830e-03 2.315761e-02 -2.850322e-03 2.390541e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 2.641854e-03 2.357392e-02 -1.507077e-03 2.376931e-02 6.714923e-03 5.991893e-02 -3.830608e-03 6.041558e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -5.949032e-04 -1.446302e-02 3.856741e-04 1.448038e-02 -1.512093e-03 -3.676133e-02 9.802859e-04 3.680547e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.557487e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.557361e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.559768e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.500398e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.512484e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.548427e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.528449e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.498953e-02 < < < ====== Optimization Logs ====== < Energy difference: -1.417709e-05 [a.u.] < Max gradient: 1.835111e-03 [a.u.] < Rms gradient: 6.933997e-04 [a.u.] < < < < ========== START: Steepest Descent step 18 < < Number of Line search steps: 5 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 6.303191e-02 1.473298e-01 -4.895956e-02 3.335505e-02 7.796358e-02 -2.590828e-02 < Atom coordinates: 1 C 2.918167e+00 2.526750e-02 -1.401540e-01 1.544227e+00 1.337098e-02 -7.416631e-02 < Atom coordinates: 2 H -6.299051e-01 2.097058e+00 -1.464703e-02 -3.333314e-01 1.109715e+00 -7.750873e-03 < Atom coordinates: 3 H -7.906017e-01 -7.735257e-01 -1.693869e+00 -4.183684e-01 -4.093322e-01 -8.963568e-01 < Atom coordinates: 4 H -6.867830e-01 -7.945870e-01 1.631606e+00 -3.634299e-01 -4.204773e-01 8.634085e-01 < Atom coordinates: 5 H 3.678471e+00 9.746653e-01 -1.810613e+00 1.946563e+00 5.157706e-01 -9.581351e-01 < Atom coordinates: 6 H 3.779012e+00 9.210613e-01 1.514667e+00 1.999767e+00 4.874046e-01 8.015271e-01 < Atom coordinates: 7 H 3.591648e+00 -1.930894e+00 -1.923809e-01 1.900618e+00 -1.021785e+00 -1.018036e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.490541e+00 8.549365e-02 -9.448629e-02 7.887601e-01 4.524129e-02 -4.999999e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.490541e+00 8.549388e-02 -9.448631e-02 7.887601e-01 4.524141e-02 -5.000000e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.288052e+00 -3.504995e+01 < Energy of MO: 1 occ -8.699581e-01 -2.367296e+01 < Energy of MO: 2 occ -5.570673e-01 -1.515869e+01 < Energy of MO: 3 occ -5.569463e-01 -1.515540e+01 < Energy of MO: 4 occ -5.069238e-01 -1.379421e+01 < Energy of MO: 5 occ -4.365865e-01 -1.188022e+01 < Energy of MO: 6 occ -4.364224e-01 -1.187575e+01 < Energy of MO: 7 unocc 1.363381e-01 3.709979e+00 < Energy of MO: 8 unocc 1.574413e-01 4.284230e+00 < Energy of MO: 9 unocc 1.639790e-01 4.462130e+00 < Energy of MO: 10 unocc 1.641660e-01 4.467221e+00 < Energy of MO: 11 unocc 1.843574e-01 5.016661e+00 < Energy of MO: 12 unocc 1.933661e-01 5.261801e+00 < Energy of MO: 13 unocc 1.935545e-01 5.266928e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.230265e+01 -3.347747e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.176590e+01 5.922849e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -4.680449e-04 7.763891e-03 -2.864076e-05 7.778039e-03 -1.189652e-03 1.973385e-02 -7.279757e-05 1.976981e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 4.639628e-04 2.051213e-02 -1.145165e-03 2.054931e-02 1.179276e-03 5.213665e-02 -2.910719e-03 5.223115e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -9.320076e-04 -1.274824e-02 1.116524e-03 1.283093e-02 -2.368928e-03 -3.240280e-02 2.837922e-03 3.261299e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.558371e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.558021e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.556867e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.507052e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.517872e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.547804e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.530836e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.503491e-02 < < < ====== Optimization Logs ====== < Energy difference: -8.912382e-06 [a.u.] < Max gradient: 1.976268e-03 [a.u.] < Rms gradient: 6.692151e-04 [a.u.] < < < < ========== START: Steepest Descent step 19 < < Number of Line search steps: 5 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 6.380468e-02 1.473297e-01 -4.927016e-02 3.376398e-02 7.796352e-02 -2.607265e-02 < Atom coordinates: 1 C 2.917327e+00 2.503737e-02 -1.397467e-01 1.543783e+00 1.324921e-02 -7.395076e-02 < Atom coordinates: 2 H -6.272239e-01 2.097235e+00 -1.470821e-02 -3.319126e-01 1.109809e+00 -7.783248e-03 < Atom coordinates: 3 H -7.902312e-01 -7.731049e-01 -1.694212e+00 -4.181723e-01 -4.091095e-01 -8.965383e-01 < Atom coordinates: 4 H -6.871973e-01 -7.959215e-01 1.634645e+00 -3.636492e-01 -4.211835e-01 8.650170e-01 < Atom coordinates: 5 H 3.678093e+00 9.774301e-01 -1.814731e+00 1.946363e+00 5.172337e-01 -9.603141e-01 < Atom coordinates: 6 H 3.777645e+00 9.216558e-01 1.514917e+00 1.999044e+00 4.877193e-01 8.016594e-01 < Atom coordinates: 7 H 3.591554e+00 -1.930773e+00 -1.923019e-01 1.900569e+00 -1.021721e+00 -1.017618e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.490541e+00 8.549368e-02 -9.448630e-02 7.887601e-01 4.524131e-02 -5.000000e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.490541e+00 8.549388e-02 -9.448631e-02 7.887601e-01 4.524141e-02 -5.000000e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.287920e+00 -3.504638e+01 < Energy of MO: 1 occ -8.694148e-01 -2.365817e+01 < Energy of MO: 2 occ -5.570832e-01 -1.515913e+01 < Energy of MO: 3 occ -5.569517e-01 -1.515555e+01 < Energy of MO: 4 occ -5.069861e-01 -1.379590e+01 < Energy of MO: 5 occ -4.363594e-01 -1.187404e+01 < Energy of MO: 6 occ -4.362701e-01 -1.187161e+01 < Energy of MO: 7 unocc 1.363872e-01 3.711315e+00 < Energy of MO: 8 unocc 1.572929e-01 4.280191e+00 < Energy of MO: 9 unocc 1.638409e-01 4.458372e+00 < Energy of MO: 10 unocc 1.640022e-01 4.462762e+00 < Energy of MO: 11 unocc 1.843440e-01 5.016295e+00 < Energy of MO: 12 unocc 1.933139e-01 5.260381e+00 < Energy of MO: 13 unocc 1.934476e-01 5.264020e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.230265e+01 -3.347749e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.176332e+01 5.922149e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): 1.367347e-03 6.850178e-03 -7.639346e-04 7.026961e-03 3.475450e-03 1.741142e-02 -1.941729e-03 1.786076e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 1.768592e-03 1.777482e-02 -1.114318e-03 1.789731e-02 4.495314e-03 4.517908e-02 -2.832316e-03 4.549043e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -4.012454e-04 -1.092464e-02 3.503838e-04 1.093762e-02 -1.019864e-03 -2.776766e-02 8.905869e-04 2.780065e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.559389e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.559364e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.556829e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.514774e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.521326e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.548046e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.535686e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.510871e-02 < < < ====== Optimization Logs ====== < Energy difference: -5.512644e-06 [a.u.] < Max gradient: 1.037318e-03 [a.u.] < Rms gradient: 4.090519e-04 [a.u.] < < < < ========== START: Steepest Descent step 20 < < Number of Line search steps: 5 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 6.424548e-02 1.470708e-01 -4.915828e-02 3.399724e-02 7.782650e-02 -2.601344e-02 < Atom coordinates: 1 C 2.916914e+00 2.512948e-02 -1.399138e-01 1.543564e+00 1.329795e-02 -7.403920e-02 < Atom coordinates: 2 H -6.252081e-01 2.097888e+00 -1.464363e-02 -3.308459e-01 1.110155e+00 -7.749075e-03 < Atom coordinates: 3 H -7.899309e-01 -7.727361e-01 -1.694286e+00 -4.180134e-01 -4.089143e-01 -8.965776e-01 < Atom coordinates: 4 H -6.857043e-01 -7.944356e-01 1.632528e+00 -3.628591e-01 -4.203972e-01 8.638963e-01 < Atom coordinates: 5 H 3.675098e+00 9.761131e-01 -1.811801e+00 1.944778e+00 5.165368e-01 -9.587638e-01 < Atom coordinates: 6 H 3.776477e+00 9.221804e-01 1.514833e+00 1.998426e+00 4.879968e-01 8.016148e-01 < Atom coordinates: 7 H 3.591582e+00 -1.930500e+00 -1.923611e-01 1.900583e+00 -1.021577e+00 -1.017931e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.490541e+00 8.549371e-02 -9.448629e-02 7.887601e-01 4.524132e-02 -4.999999e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.490541e+00 8.549388e-02 -9.448631e-02 7.887601e-01 4.524141e-02 -5.000000e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.288507e+00 -3.506235e+01 < Energy of MO: 1 occ -8.695484e-01 -2.366181e+01 < Energy of MO: 2 occ -5.572644e-01 -1.516406e+01 < Energy of MO: 3 occ -5.571889e-01 -1.516200e+01 < Energy of MO: 4 occ -5.070623e-01 -1.379798e+01 < Energy of MO: 5 occ -4.364314e-01 -1.187600e+01 < Energy of MO: 6 occ -4.363312e-01 -1.187327e+01 < Energy of MO: 7 unocc 1.364879e-01 3.714054e+00 < Energy of MO: 8 unocc 1.573811e-01 4.282593e+00 < Energy of MO: 9 unocc 1.639642e-01 4.461729e+00 < Energy of MO: 10 unocc 1.640784e-01 4.464838e+00 < Energy of MO: 11 unocc 1.843866e-01 5.017455e+00 < Energy of MO: 12 unocc 1.934256e-01 5.263421e+00 < Energy of MO: 13 unocc 1.935399e-01 5.266530e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.230266e+01 -3.347750e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.177121e+01 5.924295e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -2.204660e-04 5.860332e-03 -8.001906e-05 5.865024e-03 -5.603687e-04 1.489548e-02 -2.033882e-04 1.490741e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 3.975869e-04 1.546374e-02 -8.679252e-04 1.549318e-02 1.010565e-03 3.930491e-02 -2.206046e-03 3.937974e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -6.180528e-04 -9.603404e-03 7.879061e-04 9.655473e-03 -1.570934e-03 -2.440942e-02 2.002658e-03 2.454177e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.560000e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.559816e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.554752e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.519213e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.525121e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.547561e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.537028e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.514487e-02 < < < ====== Optimization Logs ====== < Energy difference: -3.500917e-06 [a.u.] < Max gradient: 1.156207e-03 [a.u.] < Rms gradient: 3.992728e-04 [a.u.] < < < < ========== START: Steepest Descent step 21 < < Number of Line search steps: 5 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 6.469501e-02 1.470560e-01 -4.934180e-02 3.423513e-02 7.781866e-02 -2.611056e-02 < Atom coordinates: 1 C 2.916423e+00 2.497332e-02 -1.396690e-01 1.543304e+00 1.321531e-02 -7.390965e-02 < Atom coordinates: 2 H -6.233874e-01 2.098083e+00 -1.466255e-02 -3.298824e-01 1.110258e+00 -7.759087e-03 < Atom coordinates: 3 H -7.897670e-01 -7.724157e-01 -1.694543e+00 -4.179267e-01 -4.087448e-01 -8.967133e-01 < Atom coordinates: 4 H -6.860393e-01 -7.952082e-01 1.634366e+00 -3.630364e-01 -4.208061e-01 8.648690e-01 < Atom coordinates: 5 H 3.674754e+00 9.778570e-01 -1.814336e+00 1.944596e+00 5.174596e-01 -9.601053e-01 < Atom coordinates: 6 H 3.775556e+00 9.226610e-01 1.515011e+00 1.997938e+00 4.882512e-01 8.017091e-01 < Atom coordinates: 7 H 3.591696e+00 -1.930429e+00 -1.922976e-01 1.900644e+00 -1.021539e+00 -1.017595e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.490541e+00 8.549373e-02 -9.448630e-02 7.887601e-01 4.524133e-02 -5.000000e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.490541e+00 8.549388e-02 -9.448631e-02 7.887601e-01 4.524141e-02 -5.000000e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.288416e+00 -3.505988e+01 < Energy of MO: 1 occ -8.692110e-01 -2.365262e+01 < Energy of MO: 2 occ -5.572703e-01 -1.516422e+01 < Energy of MO: 3 occ -5.571931e-01 -1.516212e+01 < Energy of MO: 4 occ -5.070909e-01 -1.379876e+01 < Energy of MO: 5 occ -4.362933e-01 -1.187224e+01 < Energy of MO: 6 occ -4.362410e-01 -1.187082e+01 < Energy of MO: 7 unocc 1.365163e-01 3.714828e+00 < Energy of MO: 8 unocc 1.572870e-01 4.280031e+00 < Energy of MO: 9 unocc 1.638817e-01 4.459485e+00 < Energy of MO: 10 unocc 1.639776e-01 4.462095e+00 < Energy of MO: 11 unocc 1.843734e-01 5.017096e+00 < Energy of MO: 12 unocc 1.933932e-01 5.262539e+00 < Energy of MO: 13 unocc 1.934726e-01 5.264700e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.230266e+01 -3.347750e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.176949e+01 5.923828e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): 9.415238e-04 5.153991e-03 -5.268707e-04 5.265708e-03 2.393115e-03 1.310014e-02 -1.339172e-03 1.338410e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 1.228670e-03 1.340323e-02 -8.293310e-04 1.348496e-02 3.122967e-03 3.406763e-02 -2.107950e-03 3.427535e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -2.871458e-04 -8.249243e-03 3.024603e-04 8.259779e-03 -7.298520e-04 -2.096749e-02 7.687776e-04 2.099427e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.560667e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.560675e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.554388e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.524257e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.527622e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.547540e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.539884e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.519732e-02 < < < ====== Optimization Logs ====== < Energy difference: -2.214572e-06 [a.u.] < Max gradient: 5.927701e-04 [a.u.] < Rms gradient: 2.449981e-04 [a.u.] < < < < ========== START: Steepest Descent step 22 < < Number of Line search steps: 5 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 6.494690e-02 1.468877e-01 -4.927311e-02 3.436842e-02 7.772960e-02 -2.607421e-02 < Atom coordinates: 1 C 2.916188e+00 2.501342e-02 -1.397703e-01 1.543180e+00 1.323653e-02 -7.396325e-02 < Atom coordinates: 2 H -6.219877e-01 2.098514e+00 -1.460599e-02 -3.291417e-01 1.110486e+00 -7.729157e-03 < Atom coordinates: 3 H -7.896280e-01 -7.721096e-01 -1.694596e+00 -4.178531e-01 -4.085828e-01 -8.967415e-01 < Atom coordinates: 4 H -6.852153e-01 -7.942798e-01 1.633079e+00 -3.626003e-01 -4.203148e-01 8.641881e-01 < Atom coordinates: 5 H 3.672838e+00 9.770955e-01 -1.812566e+00 1.943582e+00 5.170567e-01 -9.591688e-01 < Atom coordinates: 6 H 3.774752e+00 9.230570e-01 1.514930e+00 1.997513e+00 4.884607e-01 8.016664e-01 < Atom coordinates: 7 H 3.591850e+00 -1.930201e+00 -1.923147e-01 1.900725e+00 -1.021418e+00 -1.017685e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.490541e+00 8.549375e-02 -9.448630e-02 7.887601e-01 4.524134e-02 -4.999999e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.490541e+00 8.549388e-02 -9.448631e-02 7.887601e-01 4.524141e-02 -5.000000e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.288775e+00 -3.506963e+01 < Energy of MO: 1 occ -8.692954e-01 -2.365492e+01 < Energy of MO: 2 occ -5.573839e-01 -1.516731e+01 < Energy of MO: 3 occ -5.573372e-01 -1.516604e+01 < Energy of MO: 4 occ -5.071315e-01 -1.379986e+01 < Energy of MO: 5 occ -4.363420e-01 -1.187357e+01 < Energy of MO: 6 occ -4.362809e-01 -1.187190e+01 < Energy of MO: 7 unocc 1.365775e-01 3.716494e+00 < Energy of MO: 8 unocc 1.573410e-01 4.281500e+00 < Energy of MO: 9 unocc 1.639589e-01 4.461586e+00 < Energy of MO: 10 unocc 1.640284e-01 4.463476e+00 < Energy of MO: 11 unocc 1.843964e-01 5.017721e+00 < Energy of MO: 12 unocc 1.934615e-01 5.264399e+00 < Energy of MO: 13 unocc 1.935306e-01 5.266278e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.230266e+01 -3.347751e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.177432e+01 5.925142e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -5.983996e-05 4.422496e-03 -9.895128e-05 4.424008e-03 -1.520980e-04 1.124087e-02 -2.515091e-04 1.124471e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 3.623884e-04 1.165634e-02 -6.595522e-04 1.168061e-02 9.210997e-04 2.962746e-02 -1.676415e-03 2.968914e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -4.222284e-04 -7.233841e-03 5.606010e-04 7.267806e-03 -1.073198e-03 -1.838659e-02 1.424906e-03 1.847292e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.561072e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.560973e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.552775e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.527178e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.530322e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.547170e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.540537e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.522466e-02 < < < ====== Optimization Logs ====== < Energy difference: -1.431517e-06 [a.u.] < Max gradient: 6.824108e-04 [a.u.] < Rms gradient: 2.408385e-04 [a.u.] < < < < ========== START: Steepest Descent step 23 < < Number of Line search steps: 5 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 6.521050e-02 1.468670e-01 -4.938129e-02 3.450791e-02 7.771869e-02 -2.613145e-02 < Atom coordinates: 1 C 2.915898e+00 2.490668e-02 -1.396232e-01 1.543027e+00 1.318005e-02 -7.388540e-02 < Atom coordinates: 2 H -6.207437e-01 2.098690e+00 -1.459794e-02 -3.284834e-01 1.110579e+00 -7.724899e-03 < Atom coordinates: 3 H -7.895827e-01 -7.718540e-01 -1.694784e+00 -4.178292e-01 -4.084476e-01 -8.968410e-01 < Atom coordinates: 4 H -6.854899e-01 -7.947218e-01 1.634183e+00 -3.627456e-01 -4.205486e-01 8.647722e-01 < Atom coordinates: 5 H 3.672550e+00 9.781913e-01 -1.814127e+00 1.943430e+00 5.176365e-01 -9.599945e-01 < Atom coordinates: 6 H 3.774132e+00 9.234374e-01 1.515046e+00 1.997185e+00 4.886620e-01 8.017276e-01 < Atom coordinates: 7 H 3.592057e+00 -1.930148e+00 -1.922579e-01 1.900835e+00 -1.021390e+00 -1.017385e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.490541e+00 8.549377e-02 -9.448630e-02 7.887601e-01 4.524135e-02 -5.000000e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.490541e+00 8.549388e-02 -9.448631e-02 7.887601e-01 4.524141e-02 -5.000000e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.288714e+00 -3.506796e+01 < Energy of MO: 1 occ -8.690869e-01 -2.364925e+01 < Energy of MO: 2 occ -5.573851e-01 -1.516734e+01 < Energy of MO: 3 occ -5.573397e-01 -1.516611e+01 < Energy of MO: 4 occ -5.071449e-01 -1.380023e+01 < Energy of MO: 5 occ -4.362577e-01 -1.187127e+01 < Energy of MO: 6 occ -4.362271e-01 -1.187044e+01 < Energy of MO: 7 unocc 1.365940e-01 3.716941e+00 < Energy of MO: 8 unocc 1.572818e-01 4.279891e+00 < Energy of MO: 9 unocc 1.639092e-01 4.460233e+00 < Energy of MO: 10 unocc 1.639662e-01 4.461783e+00 < Energy of MO: 11 unocc 1.843862e-01 5.017443e+00 < Energy of MO: 12 unocc 1.934413e-01 5.263847e+00 < Energy of MO: 13 unocc 1.934884e-01 5.265130e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.230266e+01 -3.347751e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.177320e+01 5.924835e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): 6.710241e-04 3.881045e-03 -3.682188e-04 3.955802e-03 1.705573e-03 9.864634e-03 -9.359189e-04 1.005465e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 8.843089e-04 1.010615e-02 -6.204790e-04 1.016372e-02 2.247689e-03 2.568727e-02 -1.577101e-03 2.583360e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -2.132848e-04 -6.225102e-03 2.522602e-04 6.233861e-03 -5.421159e-04 -1.582263e-02 6.411817e-04 1.584490e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.561488e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.561504e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.552249e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.530408e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.532061e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.546981e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.542128e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.526098e-02 < < < ====== Optimization Logs ====== < Energy difference: -9.285132e-07 [a.u.] < Max gradient: 3.418059e-04 [a.u.] < Rms gradient: 1.491787e-04 [a.u.] < < < Geometry otimization met convergence criterion(^^b < < < ********** DONE: Geometry optimization ********** > Error in pm3::Pm3Pddg::DoSCF: SCF did not met convergence criterion. maxIterationsSCF=50 > > key value pairs: > backtrace: > ../src/molds(+0x2a18f) [0x561729f4418f] > ../src/molds(+0x2a302) [0x561729f44302] > ../src/molds(+0x1edc5) [0x561729f38dc5] > ../src/molds(+0xe645d) [0x56172a00045d] > ../src/molds(+0xe96b3) [0x56172a0036b3] > ../src/molds(+0xe6900) [0x56172a000900] > ../src/molds(+0xf332a) [0x56172a00d32a] > ../src/molds(+0xf36a0) [0x56172a00d6a0] > ../src/molds(+0x29292) [0x561729f43292] > /lib/x86_64-linux-gnu/libc.so.6(__libc_start_main+0xea) [0x7f2589d7ed0a] > ../src/molds(+0x2939a) [0x561729f4339a] < >>>>> The MolDS finished normally! <<<<< > >>>>> The MolDS finished abnormally.............. <<<<< MPI processes: 2 MKL_NUM_THREADS:4 OMP_NUM_THREADS:2 command: mpirun -np 2 ../src/molds c2h6_pm3pddg_opt_steepest.in > temp.dat command: diff c2h6_pm3pddg_opt_steepest.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < < < < PM3/PDDG-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.259927e+00 -3.428464e+01 < Energy of MO: 1 occ -8.922997e-01 -2.428091e+01 < Energy of MO: 2 occ -5.710686e-01 -1.553969e+01 < Energy of MO: 3 occ -5.495756e-01 -1.495483e+01 < Energy of MO: 4 occ -4.834403e-01 -1.315518e+01 < Energy of MO: 5 occ -4.681431e-01 -1.273892e+01 < Energy of MO: 6 occ -4.113055e-01 -1.119228e+01 < Energy of MO: 7 unocc 9.040467e-02 2.460056e+00 < Energy of MO: 8 unocc 1.450769e-01 3.947774e+00 < Energy of MO: 9 unocc 1.572433e-01 4.278841e+00 < Energy of MO: 10 unocc 1.819101e-01 4.950066e+00 < Energy of MO: 11 unocc 1.930776e-01 5.253950e+00 < Energy of MO: 12 unocc 1.943505e-01 5.288589e+00 < Energy of MO: 13 unocc 2.057982e-01 5.600099e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.224512e+01 -3.332094e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.142362e+01 5.829710e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -6.283124e-02 1.128582e-01 -1.941971e-02 1.306211e-01 -1.597011e-01 2.868571e-01 -4.935998e-02 3.320058e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 1.808337e-01 2.553054e-01 -1.941971e-02 3.134626e-01 4.596334e-01 6.489217e-01 -4.935998e-02 7.967426e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -2.436649e-01 -1.424472e-01 -5.273559e-16 2.822477e-01 -6.193345e-01 -3.620646e-01 -1.340405e-15 7.174023e-01 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -3.160704e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.859411e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 1.131423e-01 < Mulliken charge(SCF): 0 3 H 1.000000e+00 9.015896e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 9.227289e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 9.979265e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 9.775077e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 1.088939e-01 < < ********** DONE: PM3/PDDG-SCF ********** < < < < ========== START: Steepest Descent step 1 < < Number of Line search steps: 4 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C -1.589912e-01 1.879736e-01 -2.051170e-02 -8.413452e-02 9.947136e-02 -1.085432e-02 < Atom coordinates: 1 C 3.159995e+00 -3.644185e-04 -1.683845e-01 1.672197e+00 -1.928420e-04 -8.910524e-02 < Atom coordinates: 2 H -7.458467e-01 2.160069e+00 -3.864139e-03 -3.946851e-01 1.143059e+00 -2.044814e-03 < Atom coordinates: 3 H -5.810380e-01 -9.268948e-01 -1.695602e+00 -3.074721e-01 -4.904916e-01 -8.972737e-01 < Atom coordinates: 4 H -7.691618e-01 -9.677705e-01 1.687068e+00 -4.070229e-01 -5.121221e-01 8.927582e-01 < Atom coordinates: 5 H 3.800798e+00 1.118618e+00 -1.960094e+00 2.011295e+00 5.919469e-01 -1.037237e+00 < Atom coordinates: 6 H 3.593669e+00 1.017036e+00 1.591912e+00 1.901688e+00 5.381921e-01 8.424033e-01 < Atom coordinates: 7 H 3.407339e+00 -2.086228e+00 -1.872490e-01 1.803086e+00 -1.103984e+00 -9.908790e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.490538e+00 8.549148e-02 -9.448632e-02 7.887586e-01 4.524014e-02 -5.000001e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.490541e+00 8.549388e-02 -9.448631e-02 7.887601e-01 4.524141e-02 -5.000000e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.219627e+00 -3.318800e+01 < Energy of MO: 1 occ -8.641984e-01 -2.351622e+01 < Energy of MO: 2 occ -5.571492e-01 -1.516092e+01 < Energy of MO: 3 occ -5.350113e-01 -1.455851e+01 < Energy of MO: 4 occ -4.662780e-01 -1.268817e+01 < Energy of MO: 5 occ -4.550403e-01 -1.238238e+01 < Energy of MO: 6 occ -4.227500e-01 -1.150370e+01 < Energy of MO: 7 unocc 1.043408e-01 2.839281e+00 < Energy of MO: 8 unocc 1.366743e-01 3.719126e+00 < Energy of MO: 9 unocc 1.517793e-01 4.130157e+00 < Energy of MO: 10 unocc 1.708684e-01 4.649604e+00 < Energy of MO: 11 unocc 1.813610e-01 4.935123e+00 < Energy of MO: 12 unocc 1.836028e-01 4.996128e+00 < Energy of MO: 13 unocc 1.952250e-01 5.312384e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.226407e+01 -3.337249e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.088410e+01 5.682897e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): 2.787559e-01 8.917674e-02 -4.031188e-02 2.954359e-01 7.085269e-01 2.266647e-01 -1.024626e-01 7.509233e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 4.365507e-01 2.208253e-01 -3.970657e-02 4.908329e-01 1.109601e+00 5.612820e-01 -1.009241e-01 1.247573e+00 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -1.577949e-01 -1.316485e-01 -6.053041e-04 2.055016e-01 -4.010746e-01 -3.346172e-01 -1.538530e-03 5.223332e-01 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -3.026703e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.837785e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 1.064646e-01 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.691117e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 9.134617e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 1.017840e-01 < Mulliken charge(SCF): 0 6 H 1.000000e+00 9.512231e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 1.048206e-01 < < < ====== Optimization Logs ====== < Energy difference: -1.894450e-02 [a.u.] < Max gradient: 8.010146e-02 [a.u.] < Rms gradient: 2.656751e-02 [a.u.] < < < < ========== START: Steepest Descent step 2 < < Number of Line search steps: 6 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C -1.209383e-01 1.727514e-01 -1.693594e-02 -6.399779e-02 9.141612e-02 -8.962112e-03 < Atom coordinates: 1 C 3.118393e+00 1.239389e-02 -1.739550e-01 1.650183e+00 6.558565e-03 -9.205304e-02 < Atom coordinates: 2 H -7.609495e-01 2.134094e+00 -8.605988e-03 -4.026771e-01 1.129314e+00 -4.554093e-03 < Atom coordinates: 3 H -6.779752e-01 -8.852928e-01 -1.710082e+00 -3.587690e-01 -4.684768e-01 -9.049366e-01 < Atom coordinates: 4 H -7.344374e-01 -8.452208e-01 1.565194e+00 -3.886475e-01 -4.472716e-01 8.282648e-01 < Atom coordinates: 5 H 3.749936e+00 9.708361e-01 -1.757265e+00 1.984381e+00 5.137443e-01 -9.299047e-01 < Atom coordinates: 6 H 3.682547e+00 9.678005e-01 1.551298e+00 1.948720e+00 5.121380e-01 8.209113e-01 < Atom coordinates: 7 H 3.488945e+00 -1.998017e+00 -1.845879e-01 1.846270e+00 -1.057305e+00 -9.767969e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.490538e+00 8.549184e-02 -9.448603e-02 7.887589e-01 4.524033e-02 -4.999985e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.490541e+00 8.549388e-02 -9.448631e-02 7.887601e-01 4.524141e-02 -5.000000e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.250372e+00 -3.402461e+01 < Energy of MO: 1 occ -8.889077e-01 -2.418860e+01 < Energy of MO: 2 occ -5.561283e-01 -1.513314e+01 < Energy of MO: 3 occ -5.478601e-01 -1.490815e+01 < Energy of MO: 4 occ -4.675701e-01 -1.272333e+01 < Energy of MO: 5 occ -4.626647e-01 -1.258985e+01 < Energy of MO: 6 occ -4.404638e-01 -1.198573e+01 < Energy of MO: 7 unocc 1.113903e-01 3.031109e+00 < Energy of MO: 8 unocc 1.510486e-01 4.110276e+00 < Energy of MO: 9 unocc 1.615908e-01 4.397143e+00 < Energy of MO: 10 unocc 1.781252e-01 4.847073e+00 < Energy of MO: 11 unocc 1.836470e-01 4.997329e+00 < Energy of MO: 12 unocc 1.915627e-01 5.212729e+00 < Energy of MO: 13 unocc 1.989566e-01 5.413928e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.227788e+01 -3.341007e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.131180e+01 5.799282e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): 1.926837e-02 8.192180e-02 -6.006433e-03 8.437137e-02 4.897533e-02 2.082245e-01 -1.526683e-02 2.144507e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 1.489527e-01 1.940552e-01 -2.120060e-02 2.455480e-01 3.786002e-01 4.932393e-01 -5.388657e-02 6.241209e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -1.296844e-01 -1.121334e-01 1.519417e-02 1.721128e-01 -3.296249e-01 -2.850148e-01 3.861974e-02 4.374671e-01 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.813524e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.665799e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.846938e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.344016e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.806823e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 9.404444e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.854761e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.536241e-02 < < < ====== Optimization Logs ====== < Energy difference: -1.381018e-02 [a.u.] < Max gradient: 9.482919e-02 [a.u.] < Rms gradient: 2.952153e-02 [a.u.] < < < < ========== START: Steepest Descent step 3 < < Number of Line search steps: 4 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C -9.540717e-02 1.732691e-01 -2.979664e-02 -5.048730e-02 9.169007e-02 -1.576770e-02 < Atom coordinates: 1 C 3.087051e+00 1.083755e-02 -1.599654e-01 1.633597e+00 5.734986e-03 -8.465002e-02 < Atom coordinates: 2 H -7.590517e-01 2.117909e+00 -1.053331e-02 -4.016728e-01 1.120749e+00 -5.573987e-03 < Atom coordinates: 3 H -7.114849e-01 -8.574202e-01 -1.703200e+00 -3.765016e-01 -4.537272e-01 -9.012946e-01 < Atom coordinates: 4 H -7.729055e-01 -8.872003e-01 1.664999e+00 -4.090040e-01 -4.694862e-01 8.810797e-01 < Atom coordinates: 5 H 3.805469e+00 1.031717e+00 -1.879111e+00 2.013768e+00 5.459611e-01 -9.943829e-01 < Atom coordinates: 6 H 3.725685e+00 9.582550e-01 1.556092e+00 1.971548e+00 5.070867e-01 8.234485e-01 < Atom coordinates: 7 H 3.529617e+00 -2.006680e+00 -1.857549e-01 1.867793e+00 -1.061889e+00 -9.829726e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.490539e+00 8.549199e-02 -9.448619e-02 7.887593e-01 4.524041e-02 -4.999994e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.490541e+00 8.549388e-02 -9.448631e-02 7.887601e-01 4.524141e-02 -5.000000e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.238200e+00 -3.369341e+01 < Energy of MO: 1 occ -8.767396e-01 -2.385749e+01 < Energy of MO: 2 occ -5.522342e-01 -1.502718e+01 < Energy of MO: 3 occ -5.413418e-01 -1.473078e+01 < Energy of MO: 4 occ -4.621801e-01 -1.257666e+01 < Energy of MO: 5 occ -4.570485e-01 -1.243702e+01 < Energy of MO: 6 occ -4.452256e-01 -1.211530e+01 < Energy of MO: 7 unocc 1.170741e-01 3.185774e+00 < Energy of MO: 8 unocc 1.487476e-01 4.047659e+00 < Energy of MO: 9 unocc 1.625466e-01 4.423155e+00 < Energy of MO: 10 unocc 1.707946e-01 4.647594e+00 < Energy of MO: 11 unocc 1.774433e-01 4.828517e+00 < Energy of MO: 12 unocc 1.877482e-01 5.108929e+00 < Energy of MO: 13 unocc 1.942047e-01 5.284622e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.228536e+01 -3.343042e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.113921e+01 5.752317e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): 9.774238e-02 6.971060e-02 -1.685744e-02 1.212325e-01 2.484364e-01 1.771867e-01 -4.284734e-02 3.081423e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 1.814052e-01 1.736175e-01 -2.310969e-02 2.521606e-01 4.610862e-01 4.412919e-01 -5.873899e-02 6.409284e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -8.366284e-02 -1.039069e-01 6.252254e-03 1.335485e-01 -2.126498e-01 -2.641051e-01 1.589165e-02 3.394466e-01 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.745201e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.647373e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.541348e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.284243e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.763137e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 9.351590e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.722803e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.262613e-02 < < < ====== Optimization Logs ====== < Energy difference: -7.480276e-03 [a.u.] < Max gradient: 6.881048e-02 [a.u.] < Rms gradient: 2.078265e-02 [a.u.] < < < < ========== START: Steepest Descent step 4 < < Number of Line search steps: 7 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C -5.632532e-02 1.612673e-01 -2.907439e-02 -2.980607e-02 8.533896e-02 -1.538550e-02 < Atom coordinates: 1 C 3.044816e+00 2.071198e-02 -1.618378e-01 1.611247e+00 1.096031e-02 -8.564086e-02 < Atom coordinates: 2 H -7.562386e-01 2.111895e+00 -1.152178e-02 -4.001842e-01 1.117567e+00 -6.097063e-03 < Atom coordinates: 3 H -7.656619e-01 -8.295934e-01 -1.704601e+00 -4.051708e-01 -4.390019e-01 -9.020362e-01 < Atom coordinates: 4 H -7.356699e-01 -8.078896e-01 1.579666e+00 -3.892998e-01 -4.275168e-01 8.359234e-01 < Atom coordinates: 5 H 3.757690e+00 9.469187e-01 -1.758323e+00 1.988484e+00 5.010878e-01 -9.304646e-01 < Atom coordinates: 6 H 3.779529e+00 9.360282e-01 1.539088e+00 2.000040e+00 4.953248e-01 8.144502e-01 < Atom coordinates: 7 H 3.575275e+00 -1.975418e+00 -1.881052e-01 1.891954e+00 -1.045346e+00 -9.954097e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.490540e+00 8.549229e-02 -9.448603e-02 7.887596e-01 4.524057e-02 -4.999985e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.490541e+00 8.549388e-02 -9.448631e-02 7.887601e-01 4.524141e-02 -5.000000e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.259164e+00 -3.426388e+01 < Energy of MO: 1 occ -8.874895e-01 -2.415001e+01 < Energy of MO: 2 occ -5.516037e-01 -1.501002e+01 < Energy of MO: 3 occ -5.488317e-01 -1.493459e+01 < Energy of MO: 4 occ -4.753931e-01 -1.293621e+01 < Energy of MO: 5 occ -4.543868e-01 -1.236459e+01 < Energy of MO: 6 occ -4.484029e-01 -1.220176e+01 < Energy of MO: 7 unocc 1.229280e-01 3.345069e+00 < Energy of MO: 8 unocc 1.554357e-01 4.229655e+00 < Energy of MO: 9 unocc 1.682249e-01 4.577670e+00 < Energy of MO: 10 unocc 1.718279e-01 4.675712e+00 < Energy of MO: 11 unocc 1.788872e-01 4.867807e+00 < Energy of MO: 12 unocc 1.910742e-01 5.199435e+00 < Energy of MO: 13 unocc 1.968755e-01 5.357299e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.229133e+01 -3.344669e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.142263e+01 5.829442e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): 2.303930e-03 5.769916e-02 1.859261e-03 5.777506e-02 5.856008e-03 1.466567e-01 4.725771e-03 1.468496e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 6.098728e-02 1.447560e-01 -1.350278e-02 1.576581e-01 1.550142e-01 3.679331e-01 -3.432064e-02 4.007269e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -5.868335e-02 -8.705681e-02 1.536204e-02 1.061066e-01 -1.491582e-01 -2.212764e-01 3.904641e-02 2.696962e-01 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.629476e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.564438e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.074843e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.190882e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.557112e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.884496e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.462172e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.769639e-02 < < < ====== Optimization Logs ====== < Energy difference: -5.979000e-03 [a.u.] < Max gradient: 7.027735e-02 [a.u.] < Rms gradient: 2.261648e-02 [a.u.] < < < < ========== START: Steepest Descent step 5 < < Number of Line search steps: 4 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C -3.612181e-02 1.629263e-01 -3.862236e-02 -1.911484e-02 8.621687e-02 -2.043807e-02 < Atom coordinates: 1 C 3.021589e+00 1.778478e-02 -1.505978e-01 1.598956e+00 9.411302e-03 -7.969290e-02 < Atom coordinates: 2 H -7.435353e-01 2.097279e+00 -1.332350e-02 -3.934619e-01 1.109832e+00 -7.050491e-03 < Atom coordinates: 3 H -7.768039e-01 -8.145924e-01 -1.698866e+00 -4.110669e-01 -4.310637e-01 -8.990010e-01 < Atom coordinates: 4 H -7.624398e-01 -8.454972e-01 1.658766e+00 -4.034658e-01 -4.474178e-01 8.777811e-01 < Atom coordinates: 5 H 3.795140e+00 9.994436e-01 -1.856365e+00 2.008302e+00 5.288828e-01 -9.823462e-01 < Atom coordinates: 6 H 3.791768e+00 9.276852e-01 1.533668e+00 2.006517e+00 4.909099e-01 8.115820e-01 < Atom coordinates: 7 H 3.586837e+00 -1.967261e+00 -1.878467e-01 1.898073e+00 -1.041030e+00 -9.940417e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.490540e+00 8.549248e-02 -9.448627e-02 7.887598e-01 4.524067e-02 -4.999998e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.490541e+00 8.549388e-02 -9.448631e-02 7.887601e-01 4.524141e-02 -5.000000e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.252544e+00 -3.408372e+01 < Energy of MO: 1 occ -8.777182e-01 -2.388412e+01 < Energy of MO: 2 occ -5.504053e-01 -1.497741e+01 < Energy of MO: 3 occ -5.446352e-01 -1.482040e+01 < Energy of MO: 4 occ -4.798409e-01 -1.305724e+01 < Energy of MO: 5 occ -4.487775e-01 -1.221195e+01 < Energy of MO: 6 occ -4.443223e-01 -1.209072e+01 < Energy of MO: 7 unocc 1.253271e-01 3.410350e+00 < Energy of MO: 8 unocc 1.534930e-01 4.176789e+00 < Energy of MO: 9 unocc 1.668008e-01 4.538916e+00 < Energy of MO: 10 unocc 1.710886e-01 4.655594e+00 < Energy of MO: 11 unocc 1.727407e-01 4.700551e+00 < Energy of MO: 12 unocc 1.891916e-01 5.148206e+00 < Energy of MO: 13 unocc 1.932064e-01 5.257455e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.229529e+01 -3.345744e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.132225e+01 5.802126e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): 4.453826e-02 5.295301e-02 -1.218043e-02 7.025696e-02 1.132050e-01 1.345932e-01 -3.095958e-02 1.785754e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 7.927364e-02 1.299654e-01 -1.414075e-02 1.528897e-01 2.014935e-01 3.303391e-01 -3.594222e-02 3.886070e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -3.473538e-02 -7.701237e-02 1.960322e-03 8.450618e-02 -8.828855e-02 -1.957460e-01 4.982642e-03 2.147933e-01 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.608003e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.567241e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.962150e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.221616e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.550624e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.875100e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.458416e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.684537e-02 < < < ====== Optimization Logs ====== < Energy difference: -3.950126e-03 [a.u.] < Max gradient: 4.878793e-02 [a.u.] < Rms gradient: 1.503505e-02 [a.u.] < < < < ========== START: Steepest Descent step 6 < < Number of Line search steps: 6 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C -1.158354e-02 1.559952e-01 -3.736464e-02 -6.129745e-03 8.254909e-02 -1.977251e-02 < Atom coordinates: 1 C 2.996250e+00 2.361259e-02 -1.530228e-01 1.585547e+00 1.249524e-02 -8.097617e-02 < Atom coordinates: 2 H -7.314215e-01 2.099240e+00 -1.282094e-02 -3.870516e-01 1.110870e+00 -6.784549e-03 < Atom coordinates: 3 H -7.933880e-01 -8.033605e-01 -1.697407e+00 -4.198429e-01 -4.251201e-01 -8.982291e-01 < Atom coordinates: 4 H -7.295802e-01 -8.006312e-01 1.600654e+00 -3.860772e-01 -4.236758e-01 8.470297e-01 < Atom coordinates: 5 H 3.749314e+00 9.501598e-01 -1.776866e+00 1.984051e+00 5.028029e-01 -9.402770e-01 < Atom coordinates: 6 H 3.806063e+00 9.216258e-01 1.526530e+00 2.014082e+00 4.877034e-01 8.078048e-01 < Atom coordinates: 7 H 3.599523e+00 -1.956824e+00 -1.901431e-01 1.904785e+00 -1.035507e+00 -1.006194e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.490540e+00 8.549264e-02 -9.448610e-02 7.887599e-01 4.524075e-02 -4.999989e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.490541e+00 8.549388e-02 -9.448631e-02 7.887601e-01 4.524141e-02 -5.000000e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.267188e+00 -3.448221e+01 < Energy of MO: 1 occ -8.827680e-01 -2.402153e+01 < Energy of MO: 2 occ -5.514717e-01 -1.500643e+01 < Energy of MO: 3 occ -5.501391e-01 -1.497017e+01 < Energy of MO: 4 occ -4.886534e-01 -1.329704e+01 < Energy of MO: 5 occ -4.472434e-01 -1.217021e+01 < Energy of MO: 6 occ -4.442395e-01 -1.208847e+01 < Energy of MO: 7 unocc 1.285892e-01 3.499117e+00 < Energy of MO: 8 unocc 1.569805e-01 4.271691e+00 < Energy of MO: 9 unocc 1.680889e-01 4.573970e+00 < Energy of MO: 10 unocc 1.698895e-01 4.622965e+00 < Energy of MO: 11 unocc 1.779399e-01 4.842031e+00 < Energy of MO: 12 unocc 1.915010e-01 5.211050e+00 < Energy of MO: 13 unocc 1.949273e-01 5.304285e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.229796e+01 -3.346473e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.151814e+01 5.855431e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -3.393292e-04 4.227576e-02 2.572331e-03 4.235531e-02 -8.624890e-04 1.074543e-01 6.538215e-03 1.076565e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 2.805532e-02 1.105496e-01 -8.633435e-03 1.143803e-01 7.130953e-02 2.809890e-01 -2.194401e-02 2.907257e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -2.839465e-02 -6.827379e-02 1.120577e-02 7.478727e-02 -7.217202e-02 -1.735347e-01 2.848222e-02 1.900903e-01 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.570858e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.541545e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.782890e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.228994e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.486806e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.701350e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.400667e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.523324e-02 < < < ====== Optimization Logs ====== < Energy difference: -2.678395e-03 [a.u.] < Max gradient: 4.763976e-02 [a.u.] < Rms gradient: 1.488627e-02 [a.u.] < < < < ========== START: Steepest Descent step 7 < < Number of Line search steps: 5 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 6.755433e-03 1.569567e-01 -4.436904e-02 3.574821e-03 8.305788e-02 -2.347908e-02 < Atom coordinates: 1 C 2.976006e+00 2.120396e-02 -1.444687e-01 1.574835e+00 1.122065e-02 -7.644953e-02 < Atom coordinates: 2 H -7.145512e-01 2.088994e+00 -1.436888e-02 -3.781242e-01 1.105448e+00 -7.603686e-03 < Atom coordinates: 3 H -7.972821e-01 -7.933996e-01 -1.694070e+00 -4.219035e-01 -4.198490e-01 -8.964634e-01 < Atom coordinates: 4 H -7.448222e-01 -8.272737e-01 1.657313e+00 -3.941429e-01 -4.377744e-01 8.770123e-01 < Atom coordinates: 5 H 3.770634e+00 9.901233e-01 -1.849212e+00 1.995334e+00 5.239507e-01 -9.785607e-01 < Atom coordinates: 6 H 3.807616e+00 9.161067e-01 1.521303e+00 2.014904e+00 4.847828e-01 8.050390e-01 < Atom coordinates: 7 H 3.601621e+00 -1.947091e+00 -1.894915e-01 1.905896e+00 -1.030356e+00 -1.002746e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.490540e+00 8.549285e-02 -9.448633e-02 7.887600e-01 4.524087e-02 -5.000001e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.490541e+00 8.549388e-02 -9.448631e-02 7.887601e-01 4.524141e-02 -5.000000e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.264359e+00 -3.440523e+01 < Energy of MO: 1 occ -8.750977e-01 -2.381281e+01 < Energy of MO: 2 occ -5.515040e-01 -1.500731e+01 < Energy of MO: 3 occ -5.476354e-01 -1.490204e+01 < Energy of MO: 4 occ -4.931234e-01 -1.341868e+01 < Energy of MO: 5 occ -4.429096e-01 -1.205228e+01 < Energy of MO: 6 occ -4.401054e-01 -1.197597e+01 < Energy of MO: 7 unocc 1.300017e-01 3.537555e+00 < Energy of MO: 8 unocc 1.553233e-01 4.226597e+00 < Energy of MO: 9 unocc 1.640492e-01 4.464041e+00 < Energy of MO: 10 unocc 1.679956e-01 4.571428e+00 < Energy of MO: 11 unocc 1.781727e-01 4.848366e+00 < Energy of MO: 12 unocc 1.898298e-01 5.165572e+00 < Energy of MO: 13 unocc 1.931191e-01 5.255079e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.229957e+01 -3.346911e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.146853e+01 5.841931e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): 2.683149e-02 3.928026e-02 -1.009085e-02 4.862811e-02 6.819886e-02 9.984048e-02 -2.564840e-02 1.236003e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 4.013861e-02 9.609210e-02 -9.022340e-03 1.045285e-01 1.020222e-01 2.442418e-01 -2.293250e-02 2.656849e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -1.330712e-02 -5.681184e-02 -1.068513e-03 5.835929e-02 -3.382334e-02 -1.444013e-01 -2.715891e-03 1.483345e-01 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.561101e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.545439e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.723223e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.281361e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.471121e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.667295e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.427170e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.495229e-02 < < < ====== Optimization Logs ====== < Energy difference: -1.611112e-03 [a.u.] < Max gradient: 2.972174e-02 [a.u.] < Rms gradient: 1.003861e-02 [a.u.] < < < < ========== START: Steepest Descent step 8 < < Number of Line search steps: 5 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 1.938528e-02 1.525672e-01 -4.228688e-02 1.025825e-02 8.073508e-02 -2.237725e-02 < Atom coordinates: 1 C 2.963497e+00 2.498903e-02 -1.476147e-01 1.568215e+00 1.322363e-02 -7.811434e-02 < Atom coordinates: 2 H -7.040454e-01 2.094331e+00 -1.351189e-02 -3.725648e-01 1.108272e+00 -7.150185e-03 < Atom coordinates: 3 H -8.006920e-01 -7.896884e-01 -1.693680e+00 -4.237080e-01 -4.178851e-01 -8.962570e-01 < Atom coordinates: 4 H -7.178353e-01 -7.967371e-01 1.611635e+00 -3.798621e-01 -4.216151e-01 8.528405e-01 < Atom coordinates: 5 H 3.732257e+00 9.551753e-01 -1.788114e+00 1.975025e+00 5.054570e-01 -9.462289e-01 < Atom coordinates: 6 H 3.808546e+00 9.161751e-01 1.519096e+00 2.015396e+00 4.848190e-01 8.038712e-01 < Atom coordinates: 7 H 3.603550e+00 -1.944591e+00 -1.912698e-01 1.906917e+00 -1.029033e+00 -1.012156e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.490540e+00 8.549293e-02 -9.448617e-02 7.887600e-01 4.524091e-02 -4.999993e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.490541e+00 8.549388e-02 -9.448631e-02 7.887601e-01 4.524141e-02 -5.000000e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.274642e+00 -3.468506e+01 < Energy of MO: 1 occ -8.786964e-01 -2.391074e+01 < Energy of MO: 2 occ -5.528272e-01 -1.504331e+01 < Energy of MO: 3 occ -5.519369e-01 -1.501909e+01 < Energy of MO: 4 occ -4.973531e-01 -1.353377e+01 < Energy of MO: 5 occ -4.426160e-01 -1.204429e+01 < Energy of MO: 6 occ -4.408210e-01 -1.199545e+01 < Energy of MO: 7 unocc 1.318637e-01 3.588222e+00 < Energy of MO: 8 unocc 1.576126e-01 4.288892e+00 < Energy of MO: 9 unocc 1.660092e-01 4.517375e+00 < Energy of MO: 10 unocc 1.677053e-01 4.563530e+00 < Energy of MO: 11 unocc 1.807088e-01 4.917377e+00 < Energy of MO: 12 unocc 1.920130e-01 5.224982e+00 < Energy of MO: 13 unocc 1.941569e-01 5.283320e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.230081e+01 -3.347247e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.160711e+01 5.879641e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -1.963434e-03 3.194090e-02 1.688313e-03 3.204570e-02 -4.990552e-03 8.118570e-02 4.291264e-03 8.145206e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 1.229755e-02 8.396569e-02 -5.669517e-03 8.505063e-02 3.125726e-02 2.134195e-01 -1.441048e-02 2.161772e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -1.426098e-02 -5.202479e-02 7.357830e-03 5.444347e-02 -3.624781e-02 -1.322338e-01 1.870174e-02 1.383815e-01 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.550981e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.537709e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.652569e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.299889e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.463587e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.610146e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.416023e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.444676e-02 < < < ====== Optimization Logs ====== < Energy difference: -1.233951e-03 [a.u.] < Max gradient: 3.014178e-02 [a.u.] < Rms gradient: 9.405761e-03 [a.u.] < < < < ========== START: Steepest Descent step 9 < < Number of Line search steps: 5 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 3.120675e-02 1.531394e-01 -4.650733e-02 1.651390e-02 8.103786e-02 -2.461062e-02 < Atom coordinates: 1 C 2.950688e+00 2.336923e-02 -1.424436e-01 1.561437e+00 1.236646e-02 -7.537790e-02 < Atom coordinates: 2 H -6.893580e-01 2.088633e+00 -1.454281e-02 -3.647925e-01 1.105257e+00 -7.695723e-03 < Atom coordinates: 3 H -8.000964e-01 -7.843154e-01 -1.692310e+00 -4.233928e-01 -4.150418e-01 -8.955320e-01 < Atom coordinates: 4 H -7.248609e-01 -8.132056e-01 1.646330e+00 -3.835799e-01 -4.303299e-01 8.712005e-01 < Atom coordinates: 5 H 3.741230e+00 9.806461e-01 -1.832419e+00 1.979773e+00 5.189355e-01 -9.696742e-01 < Atom coordinates: 6 H 3.805063e+00 9.140541e-01 1.516449e+00 2.013552e+00 4.836966e-01 8.024700e-01 < Atom coordinates: 7 H 3.601568e+00 -1.938659e+00 -1.906837e-01 1.905867e+00 -1.025894e+00 -1.009055e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.490541e+00 8.549309e-02 -9.448631e-02 7.887601e-01 4.524099e-02 -5.000000e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.490541e+00 8.549388e-02 -9.448631e-02 7.887601e-01 4.524141e-02 -5.000000e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.273586e+00 -3.465633e+01 < Energy of MO: 1 occ -8.736661e-01 -2.377385e+01 < Energy of MO: 2 occ -5.530798e-01 -1.505019e+01 < Energy of MO: 3 occ -5.509694e-01 -1.499276e+01 < Energy of MO: 4 occ -4.999600e-01 -1.360471e+01 < Energy of MO: 5 occ -4.398556e-01 -1.196918e+01 < Energy of MO: 6 occ -4.383486e-01 -1.192817e+01 < Energy of MO: 7 unocc 1.326417e-01 3.609394e+00 < Energy of MO: 8 unocc 1.565178e-01 4.259099e+00 < Energy of MO: 9 unocc 1.637584e-01 4.456128e+00 < Energy of MO: 10 unocc 1.660116e-01 4.517442e+00 < Energy of MO: 11 unocc 1.812988e-01 4.933431e+00 < Energy of MO: 12 unocc 1.911918e-01 5.202637e+00 < Energy of MO: 13 unocc 1.930834e-01 5.254110e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.230149e+01 -3.347434e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.158473e+01 5.873550e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): 1.416364e-02 2.908667e-02 -6.069441e-03 3.291628e-02 3.600038e-02 7.393097e-02 -1.542698e-02 8.366485e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 2.060817e-02 7.281386e-02 -5.897608e-03 7.590347e-02 5.238075e-02 1.850744e-01 -1.499023e-02 1.929274e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -6.444535e-03 -4.372718e-02 -1.718329e-04 4.419987e-02 -1.638038e-02 -1.111434e-01 -4.367556e-04 1.123449e-01 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.549707e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.543088e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.629973e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.346119e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.461435e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.594334e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.446320e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.449765e-02 < < < ====== Optimization Logs ====== < Energy difference: -6.856975e-04 [a.u.] < Max gradient: 1.828737e-02 [a.u.] < Rms gradient: 6.141927e-03 [a.u.] < < < < ========== START: Steepest Descent step 10 < < Number of Line search steps: 5 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 3.897772e-02 1.504352e-01 -4.525377e-02 2.062612e-02 7.960686e-02 -2.394726e-02 < Atom coordinates: 1 C 2.943046e+00 2.553089e-02 -1.443419e-01 1.557393e+00 1.351036e-02 -7.638243e-02 < Atom coordinates: 2 H -6.797819e-01 2.093015e+00 -1.397891e-02 -3.597251e-01 1.107576e+00 -7.397322e-03 < Atom coordinates: 3 H -7.998242e-01 -7.823494e-01 -1.692241e+00 -4.232487e-01 -4.140014e-01 -8.954956e-01 < Atom coordinates: 4 H -7.067977e-01 -7.952916e-01 1.619059e+00 -3.740212e-01 -4.208502e-01 8.567689e-01 < Atom coordinates: 5 H 3.715246e+00 9.606802e-01 -1.796085e+00 1.966024e+00 5.083701e-01 -9.504472e-01 < Atom coordinates: 6 H 3.802407e+00 9.152695e-01 1.515604e+00 2.012147e+00 4.843398e-01 8.020230e-01 < Atom coordinates: 7 H 3.600758e+00 -1.937703e+00 -1.918482e-01 1.905439e+00 -1.025389e+00 -1.015217e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.490541e+00 8.549316e-02 -9.448622e-02 7.887601e-01 4.524103e-02 -4.999995e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.490541e+00 8.549388e-02 -9.448631e-02 7.887601e-01 4.524141e-02 -5.000000e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.280149e+00 -3.483491e+01 < Energy of MO: 1 occ -8.755141e-01 -2.382414e+01 < Energy of MO: 2 occ -5.542914e-01 -1.508316e+01 < Energy of MO: 3 occ -5.536521e-01 -1.506576e+01 < Energy of MO: 4 occ -5.022682e-01 -1.366752e+01 < Energy of MO: 5 occ -4.398244e-01 -1.196833e+01 < Energy of MO: 6 occ -4.387076e-01 -1.193794e+01 < Energy of MO: 7 unocc 1.338093e-01 3.641166e+00 < Energy of MO: 8 unocc 1.577834e-01 4.293540e+00 < Energy of MO: 9 unocc 1.648895e-01 4.486907e+00 < Energy of MO: 10 unocc 1.660778e-01 4.519242e+00 < Energy of MO: 11 unocc 1.826307e-01 4.969674e+00 < Energy of MO: 12 unocc 1.924965e-01 5.238138e+00 < Energy of MO: 13 unocc 1.938333e-01 5.274516e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.230196e+01 -3.347561e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.167263e+01 5.897471e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -2.245420e-03 2.404962e-02 1.050792e-03 2.417706e-02 -5.707288e-03 6.112804e-02 2.670847e-03 6.145196e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 5.220271e-03 6.347964e-02 -3.883941e-03 6.381223e-02 1.326861e-02 1.613492e-01 -9.871995e-03 1.621945e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -7.465690e-03 -3.943002e-02 4.934733e-03 4.043284e-02 -1.897590e-02 -1.002211e-01 1.254284e-02 1.027701e-01 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.547194e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.541124e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.595850e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.367387e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.466693e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.569645e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.449025e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.434573e-02 < < < ====== Optimization Logs ====== < Energy difference: -4.677000e-04 [a.u.] < Max gradient: 1.798204e-02 [a.u.] < Rms gradient: 5.663110e-03 [a.u.] < < < < ========== START: Steepest Descent step 11 < < Number of Line search steps: 5 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 4.607946e-02 1.507665e-01 -4.777518e-02 2.438420e-02 7.978222e-02 -2.528153e-02 < Atom coordinates: 1 C 2.935405e+00 2.442835e-02 -1.412201e-01 1.553349e+00 1.292692e-02 -7.473045e-02 < Atom coordinates: 2 H -6.684001e-01 2.090333e+00 -1.463249e-02 -3.537021e-01 1.106156e+00 -7.743179e-03 < Atom coordinates: 3 H -7.980490e-01 -7.794969e-01 -1.692077e+00 -4.223093e-01 -4.124920e-01 -8.954086e-01 < Atom coordinates: 4 H -7.099655e-01 -8.055217e-01 1.640517e+00 -3.756976e-01 -4.262637e-01 8.681243e-01 < Atom coordinates: 5 H 3.718578e+00 9.772056e-01 -1.823762e+00 1.967787e+00 5.171149e-01 -9.650933e-01 < Atom coordinates: 6 H 3.798024e+00 9.149873e-01 1.514739e+00 2.009828e+00 4.841904e-01 8.015653e-01 < Atom coordinates: 7 H 3.598252e+00 -1.934694e+00 -1.914322e-01 1.904113e+00 -1.023796e+00 -1.013016e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.490541e+00 8.549327e-02 -9.448630e-02 7.887601e-01 4.524109e-02 -5.000000e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.490541e+00 8.549388e-02 -9.448631e-02 7.887601e-01 4.524141e-02 -5.000000e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.279628e+00 -3.482073e+01 < Energy of MO: 1 occ -8.721999e-01 -2.373396e+01 < Energy of MO: 2 occ -5.545010e-01 -1.508886e+01 < Energy of MO: 3 occ -5.533206e-01 -1.505674e+01 < Energy of MO: 4 occ -5.036192e-01 -1.370428e+01 < Energy of MO: 5 occ -4.381198e-01 -1.192194e+01 < Energy of MO: 6 occ -4.372888e-01 -1.189933e+01 < Energy of MO: 7 unocc 1.342503e-01 3.653166e+00 < Energy of MO: 8 unocc 1.570232e-01 4.272854e+00 < Energy of MO: 9 unocc 1.636302e-01 4.452639e+00 < Energy of MO: 10 unocc 1.649464e-01 4.488455e+00 < Energy of MO: 11 unocc 1.829562e-01 4.978531e+00 < Energy of MO: 12 unocc 1.920658e-01 5.226418e+00 < Energy of MO: 13 unocc 1.931683e-01 5.256418e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.230223e+01 -3.347633e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.166017e+01 5.894080e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): 8.182930e-03 2.166412e-02 -3.856735e-03 2.347699e-02 2.079894e-02 5.506472e-02 -9.802844e-03 5.967256e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 1.137571e-02 5.498626e-02 -4.036185e-03 5.629553e-02 2.891418e-02 1.397612e-01 -1.025896e-02 1.430890e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -3.192780e-03 -3.332214e-02 1.794507e-04 3.347523e-02 -8.115238e-03 -8.469644e-02 4.561182e-04 8.508556e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.548920e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.546206e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.589109e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.403204e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.470705e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.563774e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.474338e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.450127e-02 < < < ====== Optimization Logs ====== < Energy difference: -2.665295e-04 [a.u.] < Max gradient: 1.054291e-02 [a.u.] < Rms gradient: 3.594459e-03 [a.u.] < < < < ========== START: Steepest Descent step 12 < < Number of Line search steps: 5 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 5.055953e-02 1.491049e-01 -4.700338e-02 2.675495e-02 7.890290e-02 -2.487312e-02 < Atom coordinates: 1 C 2.931041e+00 2.564322e-02 -1.423927e-01 1.551040e+00 1.356981e-02 -7.535098e-02 < Atom coordinates: 2 H -6.606863e-01 2.093554e+00 -1.429494e-02 -3.496201e-01 1.107861e+00 -7.564554e-03 < Atom coordinates: 3 H -7.967621e-01 -7.783547e-01 -1.692195e+00 -4.216283e-01 -4.118876e-01 -8.954711e-01 < Atom coordinates: 4 H -6.982733e-01 -7.948832e-01 1.624235e+00 -3.695103e-01 -4.206341e-01 8.595080e-01 < Atom coordinates: 5 H 3.701252e+00 9.656506e-01 -1.801894e+00 1.958618e+00 5.110003e-01 -9.535212e-01 < Atom coordinates: 6 H 3.794619e+00 9.163494e-01 1.514422e+00 2.008026e+00 4.849112e-01 8.013974e-01 < Atom coordinates: 7 H 3.596905e+00 -1.934178e+00 -1.921423e-01 1.903400e+00 -1.023523e+00 -1.016773e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.490541e+00 8.549334e-02 -9.448625e-02 7.887601e-01 4.524113e-02 -4.999997e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.490541e+00 8.549388e-02 -9.448631e-02 7.887601e-01 4.524141e-02 -5.000000e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.283750e+00 -3.493290e+01 < Energy of MO: 1 occ -8.732124e-01 -2.376151e+01 < Energy of MO: 2 occ -5.554396e-01 -1.511440e+01 < Energy of MO: 3 occ -5.549961e-01 -1.510233e+01 < Energy of MO: 4 occ -5.048040e-01 -1.373653e+01 < Energy of MO: 5 occ -4.382326e-01 -1.192501e+01 < Energy of MO: 6 occ -4.375347e-01 -1.190602e+01 < Energy of MO: 7 unocc 1.349728e-01 3.672825e+00 < Energy of MO: 8 unocc 1.577420e-01 4.292413e+00 < Energy of MO: 9 unocc 1.643531e-01 4.472311e+00 < Energy of MO: 10 unocc 1.651285e-01 4.493412e+00 < Energy of MO: 11 unocc 1.836258e-01 4.996753e+00 < Energy of MO: 12 unocc 1.928622e-01 5.248089e+00 < Energy of MO: 13 unocc 1.936892e-01 5.270592e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.230240e+01 -3.347680e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.171529e+01 5.909078e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -1.853305e-03 1.810890e-02 5.828608e-04 1.821281e-02 -4.710633e-03 4.602823e-02 1.481485e-03 4.629237e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 2.259071e-03 4.789223e-02 -2.771259e-03 4.802551e-02 5.741988e-03 1.217299e-01 -7.043839e-03 1.220687e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -4.112376e-03 -2.978334e-02 3.354120e-03 3.025242e-02 -1.045262e-02 -7.570171e-02 8.525324e-03 7.689400e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.549311e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.546456e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.572805e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.421365e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.479872e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.553920e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.480215e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.449491e-02 < < < ====== Optimization Logs ====== < Energy difference: -1.719161e-04 [a.u.] < Max gradient: 1.038759e-02 [a.u.] < Rms gradient: 3.322246e-03 [a.u.] < < < < ========== START: Steepest Descent step 13 < < Number of Line search steps: 5 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 5.466606e-02 1.492846e-01 -4.850142e-02 2.892803e-02 7.899799e-02 -2.566585e-02 < Atom coordinates: 1 C 2.926627e+00 2.489476e-02 -1.405137e-01 1.548704e+00 1.317374e-02 -7.435665e-02 < Atom coordinates: 2 H -6.524302e-01 2.092513e+00 -1.469244e-02 -3.452512e-01 1.107310e+00 -7.774902e-03 < Atom coordinates: 3 H -7.951250e-01 -7.767989e-01 -1.692547e+00 -4.207620e-01 -4.110643e-01 -8.956573e-01 < Atom coordinates: 4 H -6.997742e-01 -8.011771e-01 1.637503e+00 -3.703045e-01 -4.239647e-01 8.665294e-01 < Atom coordinates: 5 H 3.702169e+00 9.763373e-01 -1.819204e+00 1.959104e+00 5.166554e-01 -9.626813e-01 < Atom coordinates: 6 H 3.790844e+00 9.168464e-01 1.514405e+00 2.006028e+00 4.851742e-01 8.013887e-01 < Atom coordinates: 7 H 3.595037e+00 -1.932802e+00 -1.918760e-01 1.902412e+00 -1.022795e+00 -1.015364e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.490541e+00 8.549342e-02 -9.448630e-02 7.887601e-01 4.524117e-02 -5.000000e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.490541e+00 8.549388e-02 -9.448631e-02 7.887601e-01 4.524141e-02 -5.000000e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.283407e+00 -3.492356e+01 < Energy of MO: 1 occ -8.710590e-01 -2.370291e+01 < Energy of MO: 2 occ -5.555709e-01 -1.511797e+01 < Energy of MO: 3 occ -5.548992e-01 -1.509970e+01 < Energy of MO: 4 occ -5.054551e-01 -1.375424e+01 < Energy of MO: 5 occ -4.371998e-01 -1.189691e+01 < Energy of MO: 6 occ -4.367326e-01 -1.188419e+01 < Energy of MO: 7 unocc 1.352262e-01 3.679721e+00 < Energy of MO: 8 unocc 1.572184e-01 4.278165e+00 < Energy of MO: 9 unocc 1.636442e-01 4.453021e+00 < Energy of MO: 10 unocc 1.644194e-01 4.474116e+00 < Energy of MO: 11 unocc 1.837543e-01 5.000249e+00 < Energy of MO: 12 unocc 1.926221e-01 5.241557e+00 < Energy of MO: 13 unocc 1.932690e-01 5.259161e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.230250e+01 -3.347707e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.170721e+01 5.906879e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): 4.987507e-03 1.619276e-02 -2.514855e-03 1.712907e-02 1.267698e-02 4.115789e-02 -6.392125e-03 4.353777e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 6.664081e-03 4.147112e-02 -2.851568e-03 4.209983e-02 1.693841e-02 1.054091e-01 -7.247964e-03 1.070071e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -1.676574e-03 -2.527837e-02 3.367129e-04 2.533614e-02 -4.261426e-03 -6.425121e-02 8.558390e-04 6.439806e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.551645e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.550574e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.571736e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.447231e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.485954e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.552744e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.498783e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.465752e-02 < < < ====== Optimization Logs ====== < Energy difference: -9.987581e-05 [a.u.] < Max gradient: 5.899652e-03 [a.u.] < Rms gradient: 2.068007e-03 [a.u.] < < < < ========== START: Steepest Descent step 14 < < Number of Line search steps: 5 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 5.717303e-02 1.482584e-01 -4.802377e-02 3.025467e-02 7.845494e-02 -2.541309e-02 < Atom coordinates: 1 C 2.924210e+00 2.556493e-02 -1.412396e-01 1.547425e+00 1.352838e-02 -7.474080e-02 < Atom coordinates: 2 H -6.466588e-01 2.094752e+00 -1.449352e-02 -3.421971e-01 1.108495e+00 -7.669640e-03 < Atom coordinates: 3 H -7.938909e-01 -7.760424e-01 -1.692712e+00 -4.201090e-01 -4.106639e-01 -8.957447e-01 < Atom coordinates: 4 H -6.924609e-01 -7.947830e-01 1.627775e+00 -3.664345e-01 -4.205811e-01 8.613814e-01 < Atom coordinates: 5 H 3.690828e+00 9.696218e-01 -1.805994e+00 1.953102e+00 5.131018e-01 -9.556908e-01 < Atom coordinates: 6 H 3.787837e+00 9.180228e-01 1.514267e+00 2.004437e+00 4.857967e-01 8.013155e-01 < Atom coordinates: 7 H 3.593995e+00 -1.932408e+00 -1.922936e-01 1.901860e+00 -1.022586e+00 -1.017574e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.490541e+00 8.549347e-02 -9.448627e-02 7.887601e-01 4.524120e-02 -4.999998e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.490541e+00 8.549388e-02 -9.448631e-02 7.887601e-01 4.524141e-02 -5.000000e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.285960e+00 -3.499302e+01 < Energy of MO: 1 occ -8.716421e-01 -2.371878e+01 < Energy of MO: 2 occ -5.562324e-01 -1.513598e+01 < Energy of MO: 3 occ -5.559369e-01 -1.512794e+01 < Energy of MO: 4 occ -5.060451e-01 -1.377030e+01 < Energy of MO: 5 occ -4.373488e-01 -1.190096e+01 < Energy of MO: 6 occ -4.369152e-01 -1.188916e+01 < Energy of MO: 7 unocc 1.356700e-01 3.691799e+00 < Energy of MO: 8 unocc 1.576339e-01 4.289471e+00 < Energy of MO: 9 unocc 1.641163e-01 4.465868e+00 < Energy of MO: 10 unocc 1.646065e-01 4.479206e+00 < Energy of MO: 11 unocc 1.840839e-01 5.009218e+00 < Energy of MO: 12 unocc 1.931099e-01 5.254830e+00 < Energy of MO: 13 unocc 1.936177e-01 5.268648e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.230256e+01 -3.347725e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.174135e+01 5.916171e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -1.309027e-03 1.364543e-02 2.690748e-04 1.371072e-02 -3.327216e-03 3.468324e-02 6.839201e-04 3.484918e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 1.079679e-03 3.610389e-02 -2.034194e-03 3.617727e-02 2.744270e-03 9.176695e-02 -5.170406e-03 9.195345e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -2.388706e-03 -2.245846e-02 2.303269e-03 2.270227e-02 -6.071485e-03 -5.708371e-02 5.854326e-03 5.770344e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.552825e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.551447e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.563571e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.461014e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.494908e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.549100e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.504115e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.470017e-02 < < < ====== Optimization Logs ====== < Energy difference: -6.296152e-05 [a.u.] < Max gradient: 5.942938e-03 [a.u.] < Rms gradient: 1.936244e-03 [a.u.] < < < < ========== START: Steepest Descent step 15 < < Number of Line search steps: 5 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 5.951739e-02 1.483439e-01 -4.891136e-02 3.149525e-02 7.850023e-02 -2.588278e-02 < Atom coordinates: 1 C 2.921685e+00 2.505931e-02 -1.401106e-01 1.546089e+00 1.326082e-02 -7.414331e-02 < Atom coordinates: 2 H -6.408922e-01 2.094491e+00 -1.472582e-02 -3.391455e-01 1.108357e+00 -7.792566e-03 < Atom coordinates: 3 H -7.927383e-01 -7.751289e-01 -1.693187e+00 -4.194990e-01 -4.101805e-01 -8.959962e-01 < Atom coordinates: 4 H -6.932837e-01 -7.985966e-01 1.635942e+00 -3.668699e-01 -4.225991e-01 8.657030e-01 < Atom coordinates: 5 H 3.690808e+00 9.764777e-01 -1.816771e+00 1.953092e+00 5.167297e-01 -9.613939e-01 < Atom coordinates: 6 H 3.784999e+00 9.187404e-01 1.514539e+00 2.002935e+00 4.861765e-01 8.014594e-01 < Atom coordinates: 7 H 3.592913e+00 -1.931814e+00 -1.921261e-01 1.901288e+00 -1.022272e+00 -1.016687e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.490541e+00 8.549353e-02 -9.448630e-02 7.887601e-01 4.524123e-02 -5.000000e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.490541e+00 8.549388e-02 -9.448631e-02 7.887601e-01 4.524141e-02 -5.000000e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.285708e+00 -3.498618e+01 < Energy of MO: 1 occ -8.702649e-01 -2.368130e+01 < Energy of MO: 2 occ -5.563042e-01 -1.513793e+01 < Energy of MO: 3 occ -5.559174e-01 -1.512740e+01 < Energy of MO: 4 occ -5.063465e-01 -1.377850e+01 < Energy of MO: 5 occ -4.367268e-01 -1.188404e+01 < Energy of MO: 6 occ -4.364604e-01 -1.187679e+01 < Energy of MO: 7 unocc 1.358164e-01 3.695782e+00 < Energy of MO: 8 unocc 1.572820e-01 4.279895e+00 < Energy of MO: 9 unocc 1.637120e-01 4.454867e+00 < Energy of MO: 10 unocc 1.641704e-01 4.467341e+00 < Energy of MO: 11 unocc 1.841166e-01 5.010107e+00 < Energy of MO: 12 unocc 1.929695e-01 5.251009e+00 < Energy of MO: 13 unocc 1.933508e-01 5.261386e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.230260e+01 -3.347735e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.173581e+01 5.914663e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): 3.150150e-03 1.213555e-02 -1.668050e-03 1.264822e-02 8.006883e-03 3.084549e-02 -4.239762e-03 3.214856e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 4.105170e-03 3.126718e-02 -2.058564e-03 3.160264e-02 1.043430e-02 7.947327e-02 -5.232348e-03 8.032592e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -9.550199e-04 -1.913164e-02 3.905131e-04 1.915944e-02 -2.427419e-03 -4.862778e-02 9.925855e-04 4.869844e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.554845e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.554452e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.563955e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.478741e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.500677e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.549442e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.516617e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.483538e-02 < < < ====== Optimization Logs ====== < Energy difference: -3.735450e-05 [a.u.] < Max gradient: 3.280503e-03 [a.u.] < Rms gradient: 1.191352e-03 [a.u.] < < < < ========== START: Steepest Descent step 16 < < Number of Line search steps: 5 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 6.091140e-02 1.477039e-01 -4.861612e-02 3.223292e-02 7.816153e-02 -2.572654e-02 < Atom coordinates: 1 C 2.920354e+00 2.542051e-02 -1.405581e-01 1.545385e+00 1.345196e-02 -7.438012e-02 < Atom coordinates: 2 H -6.367543e-01 2.095996e+00 -1.460336e-02 -3.369559e-01 1.109154e+00 -7.727765e-03 < Atom coordinates: 3 H -7.918496e-01 -7.745661e-01 -1.693331e+00 -4.190288e-01 -4.098827e-01 -8.960722e-01 < Atom coordinates: 4 H -6.888497e-01 -7.947067e-01 1.630114e+00 -3.645236e-01 -4.205407e-01 8.626189e-01 < Atom coordinates: 5 H 3.683485e+00 9.725705e-01 -1.808778e+00 1.949217e+00 5.146621e-01 -9.571640e-01 < Atom coordinates: 6 H 3.782684e+00 9.196645e-01 1.514447e+00 2.001710e+00 4.866655e-01 8.014107e-01 < Atom coordinates: 7 H 3.592332e+00 -1.931465e+00 -1.923632e-01 1.900980e+00 -1.022087e+00 -1.017942e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.490541e+00 8.549357e-02 -9.448628e-02 7.887601e-01 4.524125e-02 -4.999998e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.490541e+00 8.549388e-02 -9.448631e-02 7.887601e-01 4.524141e-02 -5.000000e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.287276e+00 -3.502885e+01 < Energy of MO: 1 occ -8.706135e-01 -2.369079e+01 < Energy of MO: 2 occ -5.567461e-01 -1.514995e+01 < Energy of MO: 3 occ -5.565550e-01 -1.514475e+01 < Energy of MO: 4 occ -5.066393e-01 -1.378647e+01 < Energy of MO: 5 occ -4.368599e-01 -1.188766e+01 < Energy of MO: 6 occ -4.365924e-01 -1.188038e+01 < Energy of MO: 7 unocc 1.360878e-01 3.703167e+00 < Energy of MO: 8 unocc 1.575262e-01 4.286540e+00 < Energy of MO: 9 unocc 1.640179e-01 4.463189e+00 < Energy of MO: 10 unocc 1.643223e-01 4.471473e+00 < Energy of MO: 11 unocc 1.842792e-01 5.014532e+00 < Energy of MO: 12 unocc 1.932681e-01 5.259134e+00 < Energy of MO: 13 unocc 1.935781e-01 5.267571e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.230262e+01 -3.347741e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.175682e+01 5.920379e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -8.282185e-04 1.029104e-02 7.758477e-05 1.032461e-02 -2.105122e-03 2.615723e-02 1.972009e-04 2.624254e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 6.309745e-04 2.721403e-02 -1.518933e-03 2.726369e-02 1.603778e-03 6.917119e-02 -3.860744e-03 6.929741e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -1.459193e-03 -1.692299e-02 1.596518e-03 1.706065e-02 -3.708900e-03 -4.301396e-02 4.057945e-03 4.336385e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.555985e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.555298e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.559437e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.488524e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.507811e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.547942e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.520445e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.488673e-02 < < < ====== Optimization Logs ====== < Energy difference: -2.340124e-05 [a.u.] < Max gradient: 3.411863e-03 [a.u.] < Rms gradient: 1.133357e-03 [a.u.] < < < < ========== START: Steepest Descent step 17 < < Number of Line search steps: 5 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 6.225210e-02 1.477342e-01 -4.914147e-02 3.294239e-02 7.817755e-02 -2.600455e-02 < Atom coordinates: 1 C 2.918904e+00 2.507966e-02 -1.398798e-01 1.544618e+00 1.327158e-02 -7.402122e-02 < Atom coordinates: 2 H -6.328071e-01 2.096062e+00 -1.473068e-02 -3.348671e-01 1.109188e+00 -7.795138e-03 < Atom coordinates: 3 H -7.911514e-01 -7.739748e-01 -1.693763e+00 -4.186593e-01 -4.095698e-01 -8.963008e-01 < Atom coordinates: 4 H -6.893943e-01 -7.969807e-01 1.635111e+00 -3.648117e-01 -4.217440e-01 8.652634e-01 < Atom coordinates: 5 H 3.683162e+00 9.769363e-01 -1.815453e+00 1.949045e+00 5.169724e-01 -9.606964e-01 < Atom coordinates: 6 H 3.780683e+00 9.203612e-01 1.514752e+00 2.000651e+00 4.870342e-01 8.015723e-01 < Atom coordinates: 7 H 3.591856e+00 -1.931208e+00 -1.922535e-01 1.900728e+00 -1.021951e+00 -1.017362e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.490541e+00 8.549362e-02 -9.448630e-02 7.887601e-01 4.524127e-02 -5.000000e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.490541e+00 8.549388e-02 -9.448631e-02 7.887601e-01 4.524141e-02 -5.000000e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.287092e+00 -3.502383e+01 < Energy of MO: 1 occ -8.697442e-01 -2.366713e+01 < Energy of MO: 2 occ -5.567816e-01 -1.515092e+01 < Energy of MO: 3 occ -5.565568e-01 -1.514480e+01 < Energy of MO: 4 occ -5.067764e-01 -1.379020e+01 < Energy of MO: 5 occ -4.364847e-01 -1.187745e+01 < Energy of MO: 6 occ -4.363310e-01 -1.187327e+01 < Energy of MO: 7 unocc 1.361726e-01 3.705474e+00 < Energy of MO: 8 unocc 1.572954e-01 4.280260e+00 < Energy of MO: 9 unocc 1.637834e-01 4.456810e+00 < Energy of MO: 10 unocc 1.640552e-01 4.464206e+00 < Energy of MO: 11 unocc 1.842755e-01 5.014431e+00 < Energy of MO: 12 unocc 1.931833e-01 5.256828e+00 < Energy of MO: 13 unocc 1.934089e-01 5.262967e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.230264e+01 -3.347745e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.175302e+01 5.919344e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): 2.046950e-03 9.110902e-03 -1.121403e-03 9.405109e-03 5.202830e-03 2.315761e-02 -2.850322e-03 2.390541e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 2.641854e-03 2.357392e-02 -1.507077e-03 2.376931e-02 6.714923e-03 5.991893e-02 -3.830608e-03 6.041558e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -5.949032e-04 -1.446302e-02 3.856741e-04 1.448038e-02 -1.512093e-03 -3.676133e-02 9.802859e-04 3.680547e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.557487e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.557361e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.559768e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.500398e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.512484e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.548427e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.528449e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.498953e-02 < < < ====== Optimization Logs ====== < Energy difference: -1.417709e-05 [a.u.] < Max gradient: 1.835111e-03 [a.u.] < Rms gradient: 6.933997e-04 [a.u.] < < < < ========== START: Steepest Descent step 18 < < Number of Line search steps: 5 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 6.303191e-02 1.473298e-01 -4.895956e-02 3.335505e-02 7.796358e-02 -2.590828e-02 < Atom coordinates: 1 C 2.918167e+00 2.526750e-02 -1.401540e-01 1.544227e+00 1.337098e-02 -7.416631e-02 < Atom coordinates: 2 H -6.299051e-01 2.097058e+00 -1.464703e-02 -3.333314e-01 1.109715e+00 -7.750873e-03 < Atom coordinates: 3 H -7.906017e-01 -7.735257e-01 -1.693869e+00 -4.183684e-01 -4.093322e-01 -8.963568e-01 < Atom coordinates: 4 H -6.867830e-01 -7.945870e-01 1.631606e+00 -3.634299e-01 -4.204773e-01 8.634085e-01 < Atom coordinates: 5 H 3.678471e+00 9.746653e-01 -1.810613e+00 1.946563e+00 5.157706e-01 -9.581351e-01 < Atom coordinates: 6 H 3.779012e+00 9.210613e-01 1.514667e+00 1.999767e+00 4.874046e-01 8.015271e-01 < Atom coordinates: 7 H 3.591648e+00 -1.930894e+00 -1.923809e-01 1.900618e+00 -1.021785e+00 -1.018036e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.490541e+00 8.549365e-02 -9.448629e-02 7.887601e-01 4.524129e-02 -4.999999e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.490541e+00 8.549388e-02 -9.448631e-02 7.887601e-01 4.524141e-02 -5.000000e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.288052e+00 -3.504995e+01 < Energy of MO: 1 occ -8.699581e-01 -2.367296e+01 < Energy of MO: 2 occ -5.570673e-01 -1.515869e+01 < Energy of MO: 3 occ -5.569463e-01 -1.515540e+01 < Energy of MO: 4 occ -5.069238e-01 -1.379421e+01 < Energy of MO: 5 occ -4.365865e-01 -1.188022e+01 < Energy of MO: 6 occ -4.364224e-01 -1.187575e+01 < Energy of MO: 7 unocc 1.363381e-01 3.709979e+00 < Energy of MO: 8 unocc 1.574413e-01 4.284230e+00 < Energy of MO: 9 unocc 1.639790e-01 4.462130e+00 < Energy of MO: 10 unocc 1.641660e-01 4.467221e+00 < Energy of MO: 11 unocc 1.843574e-01 5.016661e+00 < Energy of MO: 12 unocc 1.933661e-01 5.261801e+00 < Energy of MO: 13 unocc 1.935545e-01 5.266928e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.230265e+01 -3.347747e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.176590e+01 5.922849e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -4.680449e-04 7.763891e-03 -2.864076e-05 7.778039e-03 -1.189652e-03 1.973385e-02 -7.279757e-05 1.976981e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 4.639628e-04 2.051213e-02 -1.145165e-03 2.054931e-02 1.179276e-03 5.213665e-02 -2.910719e-03 5.223115e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -9.320076e-04 -1.274824e-02 1.116524e-03 1.283093e-02 -2.368928e-03 -3.240280e-02 2.837922e-03 3.261299e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.558371e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.558021e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.556867e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.507052e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.517872e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.547804e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.530836e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.503491e-02 < < < ====== Optimization Logs ====== < Energy difference: -8.912382e-06 [a.u.] < Max gradient: 1.976268e-03 [a.u.] < Rms gradient: 6.692151e-04 [a.u.] < < < < ========== START: Steepest Descent step 19 < < Number of Line search steps: 5 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 6.380468e-02 1.473297e-01 -4.927016e-02 3.376398e-02 7.796352e-02 -2.607265e-02 < Atom coordinates: 1 C 2.917327e+00 2.503737e-02 -1.397467e-01 1.543783e+00 1.324921e-02 -7.395076e-02 < Atom coordinates: 2 H -6.272239e-01 2.097235e+00 -1.470821e-02 -3.319126e-01 1.109809e+00 -7.783248e-03 < Atom coordinates: 3 H -7.902312e-01 -7.731049e-01 -1.694212e+00 -4.181723e-01 -4.091095e-01 -8.965383e-01 < Atom coordinates: 4 H -6.871973e-01 -7.959215e-01 1.634645e+00 -3.636492e-01 -4.211835e-01 8.650170e-01 < Atom coordinates: 5 H 3.678093e+00 9.774301e-01 -1.814731e+00 1.946363e+00 5.172337e-01 -9.603141e-01 < Atom coordinates: 6 H 3.777645e+00 9.216558e-01 1.514917e+00 1.999044e+00 4.877193e-01 8.016594e-01 < Atom coordinates: 7 H 3.591554e+00 -1.930773e+00 -1.923019e-01 1.900569e+00 -1.021721e+00 -1.017618e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.490541e+00 8.549368e-02 -9.448630e-02 7.887601e-01 4.524131e-02 -5.000000e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.490541e+00 8.549388e-02 -9.448631e-02 7.887601e-01 4.524141e-02 -5.000000e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.287920e+00 -3.504638e+01 < Energy of MO: 1 occ -8.694148e-01 -2.365817e+01 < Energy of MO: 2 occ -5.570832e-01 -1.515913e+01 < Energy of MO: 3 occ -5.569517e-01 -1.515555e+01 < Energy of MO: 4 occ -5.069861e-01 -1.379590e+01 < Energy of MO: 5 occ -4.363594e-01 -1.187404e+01 < Energy of MO: 6 occ -4.362701e-01 -1.187161e+01 < Energy of MO: 7 unocc 1.363872e-01 3.711315e+00 < Energy of MO: 8 unocc 1.572929e-01 4.280191e+00 < Energy of MO: 9 unocc 1.638409e-01 4.458372e+00 < Energy of MO: 10 unocc 1.640022e-01 4.462762e+00 < Energy of MO: 11 unocc 1.843440e-01 5.016295e+00 < Energy of MO: 12 unocc 1.933139e-01 5.260381e+00 < Energy of MO: 13 unocc 1.934476e-01 5.264020e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.230265e+01 -3.347749e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.176332e+01 5.922149e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): 1.367347e-03 6.850178e-03 -7.639346e-04 7.026961e-03 3.475450e-03 1.741142e-02 -1.941729e-03 1.786076e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 1.768592e-03 1.777482e-02 -1.114318e-03 1.789731e-02 4.495314e-03 4.517908e-02 -2.832316e-03 4.549043e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -4.012454e-04 -1.092464e-02 3.503838e-04 1.093762e-02 -1.019864e-03 -2.776766e-02 8.905869e-04 2.780065e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.559389e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.559364e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.556829e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.514774e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.521326e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.548046e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.535686e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.510871e-02 < < < ====== Optimization Logs ====== < Energy difference: -5.512644e-06 [a.u.] < Max gradient: 1.037318e-03 [a.u.] < Rms gradient: 4.090519e-04 [a.u.] < < < < ========== START: Steepest Descent step 20 < < Number of Line search steps: 5 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 6.424548e-02 1.470708e-01 -4.915828e-02 3.399724e-02 7.782650e-02 -2.601344e-02 < Atom coordinates: 1 C 2.916914e+00 2.512948e-02 -1.399138e-01 1.543564e+00 1.329795e-02 -7.403920e-02 < Atom coordinates: 2 H -6.252081e-01 2.097888e+00 -1.464363e-02 -3.308459e-01 1.110155e+00 -7.749075e-03 < Atom coordinates: 3 H -7.899309e-01 -7.727361e-01 -1.694286e+00 -4.180134e-01 -4.089143e-01 -8.965776e-01 < Atom coordinates: 4 H -6.857043e-01 -7.944356e-01 1.632528e+00 -3.628591e-01 -4.203972e-01 8.638963e-01 < Atom coordinates: 5 H 3.675098e+00 9.761131e-01 -1.811801e+00 1.944778e+00 5.165368e-01 -9.587638e-01 < Atom coordinates: 6 H 3.776477e+00 9.221804e-01 1.514833e+00 1.998426e+00 4.879968e-01 8.016148e-01 < Atom coordinates: 7 H 3.591582e+00 -1.930500e+00 -1.923611e-01 1.900583e+00 -1.021577e+00 -1.017931e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.490541e+00 8.549371e-02 -9.448629e-02 7.887601e-01 4.524132e-02 -4.999999e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.490541e+00 8.549388e-02 -9.448631e-02 7.887601e-01 4.524141e-02 -5.000000e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.288507e+00 -3.506235e+01 < Energy of MO: 1 occ -8.695484e-01 -2.366181e+01 < Energy of MO: 2 occ -5.572644e-01 -1.516406e+01 < Energy of MO: 3 occ -5.571889e-01 -1.516200e+01 < Energy of MO: 4 occ -5.070623e-01 -1.379798e+01 < Energy of MO: 5 occ -4.364314e-01 -1.187600e+01 < Energy of MO: 6 occ -4.363312e-01 -1.187327e+01 < Energy of MO: 7 unocc 1.364879e-01 3.714054e+00 < Energy of MO: 8 unocc 1.573811e-01 4.282593e+00 < Energy of MO: 9 unocc 1.639642e-01 4.461729e+00 < Energy of MO: 10 unocc 1.640784e-01 4.464838e+00 < Energy of MO: 11 unocc 1.843866e-01 5.017455e+00 < Energy of MO: 12 unocc 1.934256e-01 5.263421e+00 < Energy of MO: 13 unocc 1.935399e-01 5.266530e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.230266e+01 -3.347750e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.177121e+01 5.924295e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -2.204660e-04 5.860332e-03 -8.001906e-05 5.865024e-03 -5.603687e-04 1.489548e-02 -2.033882e-04 1.490741e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 3.975869e-04 1.546374e-02 -8.679252e-04 1.549318e-02 1.010565e-03 3.930491e-02 -2.206046e-03 3.937974e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -6.180528e-04 -9.603404e-03 7.879061e-04 9.655473e-03 -1.570934e-03 -2.440942e-02 2.002658e-03 2.454177e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.560000e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.559816e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.554752e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.519213e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.525121e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.547561e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.537028e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.514487e-02 < < < ====== Optimization Logs ====== < Energy difference: -3.500917e-06 [a.u.] < Max gradient: 1.156207e-03 [a.u.] < Rms gradient: 3.992728e-04 [a.u.] < < < < ========== START: Steepest Descent step 21 < < Number of Line search steps: 5 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 6.469501e-02 1.470560e-01 -4.934180e-02 3.423513e-02 7.781866e-02 -2.611056e-02 < Atom coordinates: 1 C 2.916423e+00 2.497332e-02 -1.396690e-01 1.543304e+00 1.321531e-02 -7.390965e-02 < Atom coordinates: 2 H -6.233874e-01 2.098083e+00 -1.466255e-02 -3.298824e-01 1.110258e+00 -7.759087e-03 < Atom coordinates: 3 H -7.897670e-01 -7.724157e-01 -1.694543e+00 -4.179267e-01 -4.087448e-01 -8.967133e-01 < Atom coordinates: 4 H -6.860393e-01 -7.952082e-01 1.634366e+00 -3.630364e-01 -4.208061e-01 8.648690e-01 < Atom coordinates: 5 H 3.674754e+00 9.778570e-01 -1.814336e+00 1.944596e+00 5.174596e-01 -9.601053e-01 < Atom coordinates: 6 H 3.775556e+00 9.226610e-01 1.515011e+00 1.997938e+00 4.882512e-01 8.017091e-01 < Atom coordinates: 7 H 3.591696e+00 -1.930429e+00 -1.922976e-01 1.900644e+00 -1.021539e+00 -1.017595e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.490541e+00 8.549373e-02 -9.448630e-02 7.887601e-01 4.524133e-02 -5.000000e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.490541e+00 8.549388e-02 -9.448631e-02 7.887601e-01 4.524141e-02 -5.000000e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.288416e+00 -3.505988e+01 < Energy of MO: 1 occ -8.692110e-01 -2.365262e+01 < Energy of MO: 2 occ -5.572703e-01 -1.516422e+01 < Energy of MO: 3 occ -5.571931e-01 -1.516212e+01 < Energy of MO: 4 occ -5.070909e-01 -1.379876e+01 < Energy of MO: 5 occ -4.362933e-01 -1.187224e+01 < Energy of MO: 6 occ -4.362410e-01 -1.187082e+01 < Energy of MO: 7 unocc 1.365163e-01 3.714828e+00 < Energy of MO: 8 unocc 1.572870e-01 4.280031e+00 < Energy of MO: 9 unocc 1.638817e-01 4.459485e+00 < Energy of MO: 10 unocc 1.639776e-01 4.462095e+00 < Energy of MO: 11 unocc 1.843734e-01 5.017096e+00 < Energy of MO: 12 unocc 1.933932e-01 5.262539e+00 < Energy of MO: 13 unocc 1.934726e-01 5.264700e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.230266e+01 -3.347750e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.176949e+01 5.923828e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): 9.415238e-04 5.153991e-03 -5.268707e-04 5.265708e-03 2.393115e-03 1.310014e-02 -1.339172e-03 1.338410e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 1.228670e-03 1.340323e-02 -8.293310e-04 1.348496e-02 3.122967e-03 3.406763e-02 -2.107950e-03 3.427535e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -2.871458e-04 -8.249243e-03 3.024603e-04 8.259779e-03 -7.298520e-04 -2.096749e-02 7.687776e-04 2.099427e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.560667e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.560675e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.554388e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.524257e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.527622e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.547540e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.539884e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.519732e-02 < < < ====== Optimization Logs ====== < Energy difference: -2.214572e-06 [a.u.] < Max gradient: 5.927701e-04 [a.u.] < Rms gradient: 2.449981e-04 [a.u.] < < < < ========== START: Steepest Descent step 22 < < Number of Line search steps: 5 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 6.494690e-02 1.468877e-01 -4.927311e-02 3.436842e-02 7.772960e-02 -2.607421e-02 < Atom coordinates: 1 C 2.916188e+00 2.501342e-02 -1.397703e-01 1.543180e+00 1.323653e-02 -7.396325e-02 < Atom coordinates: 2 H -6.219877e-01 2.098514e+00 -1.460599e-02 -3.291417e-01 1.110486e+00 -7.729157e-03 < Atom coordinates: 3 H -7.896280e-01 -7.721096e-01 -1.694596e+00 -4.178531e-01 -4.085828e-01 -8.967415e-01 < Atom coordinates: 4 H -6.852153e-01 -7.942798e-01 1.633079e+00 -3.626003e-01 -4.203148e-01 8.641881e-01 < Atom coordinates: 5 H 3.672838e+00 9.770955e-01 -1.812566e+00 1.943582e+00 5.170567e-01 -9.591688e-01 < Atom coordinates: 6 H 3.774752e+00 9.230570e-01 1.514930e+00 1.997513e+00 4.884607e-01 8.016664e-01 < Atom coordinates: 7 H 3.591850e+00 -1.930201e+00 -1.923147e-01 1.900725e+00 -1.021418e+00 -1.017685e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.490541e+00 8.549375e-02 -9.448630e-02 7.887601e-01 4.524134e-02 -4.999999e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.490541e+00 8.549388e-02 -9.448631e-02 7.887601e-01 4.524141e-02 -5.000000e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.288775e+00 -3.506963e+01 < Energy of MO: 1 occ -8.692954e-01 -2.365492e+01 < Energy of MO: 2 occ -5.573839e-01 -1.516731e+01 < Energy of MO: 3 occ -5.573372e-01 -1.516604e+01 < Energy of MO: 4 occ -5.071315e-01 -1.379986e+01 < Energy of MO: 5 occ -4.363420e-01 -1.187357e+01 < Energy of MO: 6 occ -4.362809e-01 -1.187190e+01 < Energy of MO: 7 unocc 1.365775e-01 3.716494e+00 < Energy of MO: 8 unocc 1.573410e-01 4.281500e+00 < Energy of MO: 9 unocc 1.639589e-01 4.461586e+00 < Energy of MO: 10 unocc 1.640284e-01 4.463476e+00 < Energy of MO: 11 unocc 1.843964e-01 5.017721e+00 < Energy of MO: 12 unocc 1.934615e-01 5.264399e+00 < Energy of MO: 13 unocc 1.935306e-01 5.266278e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.230266e+01 -3.347751e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.177432e+01 5.925142e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -5.983996e-05 4.422496e-03 -9.895128e-05 4.424008e-03 -1.520980e-04 1.124087e-02 -2.515091e-04 1.124471e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 3.623884e-04 1.165634e-02 -6.595522e-04 1.168061e-02 9.210997e-04 2.962746e-02 -1.676415e-03 2.968914e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -4.222284e-04 -7.233841e-03 5.606010e-04 7.267806e-03 -1.073198e-03 -1.838659e-02 1.424906e-03 1.847292e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.561072e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.560973e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.552775e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.527178e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.530322e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.547170e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.540537e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.522466e-02 < < < ====== Optimization Logs ====== < Energy difference: -1.431517e-06 [a.u.] < Max gradient: 6.824108e-04 [a.u.] < Rms gradient: 2.408385e-04 [a.u.] < < < < ========== START: Steepest Descent step 23 < < Number of Line search steps: 5 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 6.521050e-02 1.468670e-01 -4.938129e-02 3.450791e-02 7.771869e-02 -2.613145e-02 < Atom coordinates: 1 C 2.915898e+00 2.490668e-02 -1.396232e-01 1.543027e+00 1.318005e-02 -7.388540e-02 < Atom coordinates: 2 H -6.207437e-01 2.098690e+00 -1.459794e-02 -3.284834e-01 1.110579e+00 -7.724899e-03 < Atom coordinates: 3 H -7.895827e-01 -7.718540e-01 -1.694784e+00 -4.178292e-01 -4.084476e-01 -8.968410e-01 < Atom coordinates: 4 H -6.854899e-01 -7.947218e-01 1.634183e+00 -3.627456e-01 -4.205486e-01 8.647722e-01 < Atom coordinates: 5 H 3.672550e+00 9.781913e-01 -1.814127e+00 1.943430e+00 5.176365e-01 -9.599945e-01 < Atom coordinates: 6 H 3.774132e+00 9.234374e-01 1.515046e+00 1.997185e+00 4.886620e-01 8.017276e-01 < Atom coordinates: 7 H 3.592057e+00 -1.930148e+00 -1.922579e-01 1.900835e+00 -1.021390e+00 -1.017385e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.490541e+00 8.549377e-02 -9.448630e-02 7.887601e-01 4.524135e-02 -5.000000e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.490541e+00 8.549388e-02 -9.448631e-02 7.887601e-01 4.524141e-02 -5.000000e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.288714e+00 -3.506796e+01 < Energy of MO: 1 occ -8.690869e-01 -2.364925e+01 < Energy of MO: 2 occ -5.573851e-01 -1.516734e+01 < Energy of MO: 3 occ -5.573397e-01 -1.516611e+01 < Energy of MO: 4 occ -5.071449e-01 -1.380023e+01 < Energy of MO: 5 occ -4.362577e-01 -1.187127e+01 < Energy of MO: 6 occ -4.362271e-01 -1.187044e+01 < Energy of MO: 7 unocc 1.365940e-01 3.716941e+00 < Energy of MO: 8 unocc 1.572818e-01 4.279891e+00 < Energy of MO: 9 unocc 1.639092e-01 4.460233e+00 < Energy of MO: 10 unocc 1.639662e-01 4.461783e+00 < Energy of MO: 11 unocc 1.843862e-01 5.017443e+00 < Energy of MO: 12 unocc 1.934413e-01 5.263847e+00 < Energy of MO: 13 unocc 1.934884e-01 5.265130e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.230266e+01 -3.347751e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.177320e+01 5.924835e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): 6.710241e-04 3.881045e-03 -3.682188e-04 3.955802e-03 1.705573e-03 9.864634e-03 -9.359189e-04 1.005465e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 8.843089e-04 1.010615e-02 -6.204790e-04 1.016372e-02 2.247689e-03 2.568727e-02 -1.577101e-03 2.583360e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -2.132848e-04 -6.225102e-03 2.522602e-04 6.233861e-03 -5.421159e-04 -1.582263e-02 6.411817e-04 1.584490e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.561488e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.561504e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.552249e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.530408e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.532061e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.546981e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.542128e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.526098e-02 < < < ====== Optimization Logs ====== < Energy difference: -9.285132e-07 [a.u.] < Max gradient: 3.418059e-04 [a.u.] < Rms gradient: 1.491787e-04 [a.u.] < < < Geometry otimization met convergence criterion(^^b < < < ********** DONE: Geometry optimization ********** > Error in pm3::Pm3Pddg::DoSCF: SCF did not met convergence criterion. maxIterationsSCF=50 > > key value pairs: > backtrace: > ../src/molds(+0x2a18f) [0x557aebbb018f] > ../src/molds(+0x2a302) [0x557aebbb0302] > ../src/molds(+0x1edc5) [0x557aebba4dc5] > ../src/molds(+0xe645d) [0x557aebc6c45d] > ../src/molds(+0xe96b3) [0x557aebc6f6b3] > ../src/molds(+0xe6900) [0x557aebc6c900] > ../src/molds(+0xf332a) [0x557aebc7932a] > ../src/molds(+0xf36a0) [0x557aebc796a0] > ../src/molds(+0x29292) [0x557aebbaf292] > /lib/x86_64-linux-gnu/libc.so.6(__libc_start_main+0xea) [0x7f093151ed0a] > ../src/molds(+0x2939a) [0x557aebbaf39a] < >>>>> The MolDS finished normally! <<<<< > >>>>> The MolDS finished abnormally.............. <<<<< ------------------------------------------------ ---- Test of PM3/PDDG/Conjugate gradient ------ ------------------------------------------------ >>> C2H6 <<< MPI processes: 1 MKL_NUM_THREADS:1 OMP_NUM_THREADS:1 command: ../src/molds < c2h6_pm3pddg_opt_conjugate.in > temp.dat command: diff c2h6_pm3pddg_opt_conjugate.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < < < < PM3/PDDG-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.259927e+00 -3.428464e+01 < Energy of MO: 1 occ -8.922997e-01 -2.428091e+01 < Energy of MO: 2 occ -5.710686e-01 -1.553969e+01 < Energy of MO: 3 occ -5.495756e-01 -1.495483e+01 < Energy of MO: 4 occ -4.834403e-01 -1.315518e+01 < Energy of MO: 5 occ -4.681431e-01 -1.273892e+01 < Energy of MO: 6 occ -4.113055e-01 -1.119228e+01 < Energy of MO: 7 unocc 9.040467e-02 2.460056e+00 < Energy of MO: 8 unocc 1.450769e-01 3.947774e+00 < Energy of MO: 9 unocc 1.572433e-01 4.278841e+00 < Energy of MO: 10 unocc 1.819101e-01 4.950066e+00 < Energy of MO: 11 unocc 1.930776e-01 5.253950e+00 < Energy of MO: 12 unocc 1.943505e-01 5.288589e+00 < Energy of MO: 13 unocc 2.057982e-01 5.600099e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.224512e+01 -3.332094e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.142362e+01 5.829710e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -6.283124e-02 1.128582e-01 -1.941971e-02 1.306211e-01 -1.597011e-01 2.868571e-01 -4.935998e-02 3.320058e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 1.808337e-01 2.553054e-01 -1.941971e-02 3.134626e-01 4.596334e-01 6.489217e-01 -4.935998e-02 7.967426e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -2.436649e-01 -1.424472e-01 -5.273559e-16 2.822477e-01 -6.193345e-01 -3.620646e-01 -1.340405e-15 7.174023e-01 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -3.160704e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.859411e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 1.131423e-01 < Mulliken charge(SCF): 0 3 H 1.000000e+00 9.015896e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 9.227289e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 9.979265e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 9.775077e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 1.088939e-01 < < ********** DONE: PM3/PDDG-SCF ********** < < < < ========== START: Conjugate gradient step 1 < < Number of Line search steps: 4 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C -1.589912e-01 1.879736e-01 -2.051170e-02 -8.413452e-02 9.947136e-02 -1.085432e-02 < Atom coordinates: 1 C 3.159995e+00 -3.644185e-04 -1.683845e-01 1.672197e+00 -1.928420e-04 -8.910524e-02 < Atom coordinates: 2 H -7.458467e-01 2.160069e+00 -3.864139e-03 -3.946851e-01 1.143059e+00 -2.044814e-03 < Atom coordinates: 3 H -5.810380e-01 -9.268948e-01 -1.695602e+00 -3.074721e-01 -4.904916e-01 -8.972737e-01 < Atom coordinates: 4 H -7.691618e-01 -9.677705e-01 1.687068e+00 -4.070229e-01 -5.121221e-01 8.927582e-01 < Atom coordinates: 5 H 3.800798e+00 1.118618e+00 -1.960094e+00 2.011295e+00 5.919469e-01 -1.037237e+00 < Atom coordinates: 6 H 3.593669e+00 1.017036e+00 1.591912e+00 1.901688e+00 5.381921e-01 8.424033e-01 < Atom coordinates: 7 H 3.407339e+00 -2.086228e+00 -1.872490e-01 1.803086e+00 -1.103984e+00 -9.908790e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.490538e+00 8.549148e-02 -9.448632e-02 7.887586e-01 4.524014e-02 -5.000001e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.490541e+00 8.549388e-02 -9.448631e-02 7.887601e-01 4.524141e-02 -5.000000e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.219627e+00 -3.318800e+01 < Energy of MO: 1 occ -8.641984e-01 -2.351622e+01 < Energy of MO: 2 occ -5.571492e-01 -1.516092e+01 < Energy of MO: 3 occ -5.350113e-01 -1.455851e+01 < Energy of MO: 4 occ -4.662780e-01 -1.268817e+01 < Energy of MO: 5 occ -4.550403e-01 -1.238238e+01 < Energy of MO: 6 occ -4.227500e-01 -1.150370e+01 < Energy of MO: 7 unocc 1.043408e-01 2.839281e+00 < Energy of MO: 8 unocc 1.366743e-01 3.719126e+00 < Energy of MO: 9 unocc 1.517793e-01 4.130157e+00 < Energy of MO: 10 unocc 1.708684e-01 4.649604e+00 < Energy of MO: 11 unocc 1.813610e-01 4.935123e+00 < Energy of MO: 12 unocc 1.836028e-01 4.996128e+00 < Energy of MO: 13 unocc 1.952250e-01 5.312384e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.226407e+01 -3.337249e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.088410e+01 5.682897e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): 2.787559e-01 8.917674e-02 -4.031188e-02 2.954359e-01 7.085269e-01 2.266647e-01 -1.024626e-01 7.509233e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 4.365507e-01 2.208253e-01 -3.970657e-02 4.908329e-01 1.109601e+00 5.612820e-01 -1.009241e-01 1.247573e+00 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -1.577949e-01 -1.316485e-01 -6.053041e-04 2.055016e-01 -4.010746e-01 -3.346172e-01 -1.538530e-03 5.223332e-01 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -3.026703e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.837785e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 1.064646e-01 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.691117e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 9.134617e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 1.017840e-01 < Mulliken charge(SCF): 0 6 H 1.000000e+00 9.512231e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 1.048206e-01 < < < ====== Optimization Logs ====== < Energy difference: -1.894450e-02 [a.u.] < Max gradient: 8.010146e-02 [a.u.] < Rms gradient: 2.656751e-02 [a.u.] < < < < ========== START: Conjugate gradient step 2 < < Number of Line search steps: 8 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C -9.892098e-02 1.669435e-01 -2.123191e-02 -5.234673e-02 8.834270e-02 -1.123544e-02 < Atom coordinates: 1 C 3.092127e+00 1.693385e-02 -1.703636e-01 1.636283e+00 8.961009e-03 -9.015253e-02 < Atom coordinates: 2 H -7.734971e-01 2.125659e+00 -1.138456e-02 -4.093170e-01 1.124850e+00 -6.024448e-03 < Atom coordinates: 3 H -7.335245e-01 -8.546932e-01 -1.713118e+00 -3.881644e-01 -4.522842e-01 -9.065428e-01 < Atom coordinates: 4 H -7.418781e-01 -8.210856e-01 1.567875e+00 -3.925850e-01 -4.344998e-01 8.296836e-01 < Atom coordinates: 5 H 3.762064e+00 9.541916e-01 -1.753905e+00 1.990798e+00 5.049364e-01 -9.281264e-01 < Atom coordinates: 6 H 3.740536e+00 9.541205e-01 1.558030e+00 1.979406e+00 5.048988e-01 8.244740e-01 < Atom coordinates: 7 H 3.545010e+00 -1.998878e+00 -1.831499e-01 1.875939e+00 -1.057761e+00 -9.691876e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.490539e+00 8.549202e-02 -9.448593e-02 7.887592e-01 4.524043e-02 -4.999980e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.490541e+00 8.549388e-02 -9.448631e-02 7.887601e-01 4.524141e-02 -5.000000e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.250511e+00 -3.402842e+01 < Energy of MO: 1 occ -8.895102e-01 -2.420500e+01 < Energy of MO: 2 occ -5.521692e-01 -1.502541e+01 < Energy of MO: 3 occ -5.474063e-01 -1.489580e+01 < Energy of MO: 4 occ -4.669745e-01 -1.270712e+01 < Energy of MO: 5 occ -4.595821e-01 -1.250597e+01 < Energy of MO: 6 occ -4.471685e-01 -1.216817e+01 < Energy of MO: 7 unocc 1.158462e-01 3.152360e+00 < Energy of MO: 8 unocc 1.528501e-01 4.159296e+00 < Energy of MO: 9 unocc 1.640458e-01 4.463950e+00 < Energy of MO: 10 unocc 1.746915e-01 4.753636e+00 < Energy of MO: 11 unocc 1.821056e-01 4.955386e+00 < Energy of MO: 12 unocc 1.904594e-01 5.182706e+00 < Energy of MO: 13 unocc 1.982338e-01 5.394259e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.228337e+01 -3.342501e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.131296e+01 5.799599e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): 2.992494e-02 6.749308e-02 -1.605937e-04 7.382983e-02 7.606162e-02 1.715503e-01 -4.081885e-04 1.876567e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 1.259592e-01 1.695839e-01 -2.093488e-02 2.122798e-01 3.201565e-01 4.310394e-01 -5.321117e-02 5.395614e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -9.603429e-02 -1.020908e-01 2.077429e-02 1.416922e-01 -2.440949e-01 -2.594890e-01 5.280299e-02 3.601458e-01 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.713337e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.604142e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.407595e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.212163e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.669577e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 9.150144e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.616819e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.118497e-02 < < < ====== Optimization Logs ====== < Energy difference: -1.930184e-02 [a.u.] < Max gradient: 8.483699e-02 [a.u.] < Rms gradient: 2.771070e-02 [a.u.] < < < < ========== START: Conjugate gradient step 3 < < Number of Line search steps: 7 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C -2.580161e-02 1.603253e-01 -4.513535e-02 -1.365362e-02 8.484049e-02 -2.388460e-02 < Atom coordinates: 1 C 3.007412e+00 1.888035e-02 -1.438534e-01 1.591454e+00 9.991050e-03 -7.612395e-02 < Atom coordinates: 2 H -7.666331e-01 2.071188e+00 -1.781642e-02 -4.056847e-01 1.096025e+00 -9.428043e-03 < Atom coordinates: 3 H -8.426861e-01 -7.771393e-01 -1.700284e+00 -4.459303e-01 -4.112444e-01 -8.997517e-01 < Atom coordinates: 4 H -7.957159e-01 -8.377423e-01 1.696662e+00 -4.210747e-01 -4.433141e-01 8.978348e-01 < Atom coordinates: 5 H 3.837354e+00 9.917027e-01 -1.877287e+00 2.030640e+00 5.247865e-01 -9.934177e-01 < Atom coordinates: 6 H 3.853636e+00 8.953161e-01 1.515246e+00 2.039256e+00 4.737809e-01 8.018337e-01 < Atom coordinates: 7 H 3.650981e+00 -1.928322e+00 -1.832451e-01 1.932016e+00 -1.020424e+00 -9.696913e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.490541e+00 8.549270e-02 -9.448631e-02 7.887601e-01 4.524079e-02 -5.000000e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.490541e+00 8.549388e-02 -9.448631e-02 7.887601e-01 4.524141e-02 -5.000000e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.249444e+00 -3.399936e+01 < Energy of MO: 1 occ -8.807761e-01 -2.396733e+01 < Energy of MO: 2 occ -5.459357e-01 -1.485578e+01 < Energy of MO: 3 occ -5.412447e-01 -1.472814e+01 < Energy of MO: 4 occ -4.879888e-01 -1.327896e+01 < Energy of MO: 5 occ -4.449338e-01 -1.210736e+01 < Energy of MO: 6 occ -4.413588e-01 -1.201008e+01 < Energy of MO: 7 unocc 1.245032e-01 3.387933e+00 < Energy of MO: 8 unocc 1.544994e-01 4.204175e+00 < Energy of MO: 9 unocc 1.616561e-01 4.398921e+00 < Energy of MO: 10 unocc 1.692345e-01 4.605143e+00 < Energy of MO: 11 unocc 1.774733e-01 4.829333e+00 < Energy of MO: 12 unocc 1.873752e-01 5.098778e+00 < Energy of MO: 13 unocc 1.928314e-01 5.247252e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.229478e+01 -3.345605e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.127617e+01 5.789588e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -1.859298e-03 3.941376e-02 -1.302676e-02 4.155235e-02 -4.725865e-03 1.001798e-01 -3.311073e-02 1.056156e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 2.331902e-03 1.045025e-01 -1.315473e-02 1.053531e-01 5.927104e-03 2.656190e-01 -3.343600e-02 2.677808e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -4.191199e-03 -6.508879e-02 1.279713e-04 6.522372e-02 -1.065297e-02 -1.654392e-01 3.252707e-04 1.657822e-01 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.516344e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.511081e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.556347e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.182365e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.398536e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.573173e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.284808e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.279022e-02 < < < ====== Optimization Logs ====== < Energy difference: -1.140782e-02 [a.u.] < Max gradient: 3.802645e-02 [a.u.] < Rms gradient: 1.498720e-02 [a.u.] < < < < ========== START: Conjugate gradient step 4 < < Number of Line search steps: 5 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C -2.330174e-03 1.511371e-01 -4.214201e-02 -1.233075e-03 7.997832e-02 -2.230059e-02 < Atom coordinates: 1 C 2.982602e+00 2.607795e-02 -1.480452e-01 1.578325e+00 1.379986e-02 -7.834212e-02 < Atom coordinates: 2 H -7.522540e-01 2.092461e+00 -1.443430e-02 -3.980756e-01 1.107283e+00 -7.638302e-03 < Atom coordinates: 3 H -8.470580e-01 -7.687862e-01 -1.690965e+00 -4.482438e-01 -4.068241e-01 -8.948203e-01 < Atom coordinates: 4 H -7.456633e-01 -7.821578e-01 1.610002e+00 -3.945880e-01 -4.139001e-01 8.519765e-01 < Atom coordinates: 5 H 3.776429e+00 9.404542e-01 -1.786230e+00 1.998400e+00 4.976669e-01 -9.452323e-01 < Atom coordinates: 6 H 3.861679e+00 9.008710e-01 1.517718e+00 2.043512e+00 4.767204e-01 8.031420e-01 < Atom coordinates: 7 H 3.659758e+00 -1.944111e+00 -1.885307e-01 1.936660e+00 -1.028779e+00 -9.976616e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.490541e+00 8.549298e-02 -9.448613e-02 7.887602e-01 4.524094e-02 -4.999991e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.490541e+00 8.549388e-02 -9.448631e-02 7.887601e-01 4.524141e-02 -5.000000e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.264641e+00 -3.441290e+01 < Energy of MO: 1 occ -8.847706e-01 -2.407603e+01 < Energy of MO: 2 occ -5.495258e-01 -1.495348e+01 < Energy of MO: 3 occ -5.457559e-01 -1.485089e+01 < Energy of MO: 4 occ -4.956854e-01 -1.348840e+01 < Energy of MO: 5 occ -4.443618e-01 -1.209180e+01 < Energy of MO: 6 occ -4.409444e-01 -1.199880e+01 < Energy of MO: 7 unocc 1.280585e-01 3.484677e+00 < Energy of MO: 8 unocc 1.582956e-01 4.307478e+00 < Energy of MO: 9 unocc 1.648888e-01 4.486889e+00 < Energy of MO: 10 unocc 1.682260e-01 4.577698e+00 < Energy of MO: 11 unocc 1.808348e-01 4.920806e+00 < Energy of MO: 12 unocc 1.902533e-01 5.177098e+00 < Energy of MO: 13 unocc 1.937998e-01 5.273602e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.229891e+01 -3.346731e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.148052e+01 5.845195e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): 6.838936e-03 3.384080e-02 4.586720e-04 3.452798e-02 1.738285e-02 8.601476e-02 1.165828e-03 8.776139e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 4.294183e-04 8.316355e-02 -9.161129e-03 8.366772e-02 1.091473e-03 2.113807e-01 -2.328527e-02 2.126622e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: 6.409518e-03 -4.932275e-02 9.619801e-03 5.065922e-02 1.629137e-02 -1.253660e-01 2.445110e-02 1.287629e-01 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.498444e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.507275e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.439606e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.227825e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.382002e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.497997e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.300856e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.208907e-02 < < < ====== Optimization Logs ====== < Energy difference: -4.137495e-03 [a.u.] < Max gradient: 3.547609e-02 [a.u.] < Rms gradient: 1.136982e-02 [a.u.] < < < < ========== START: Conjugate gradient step 5 < < Number of Line search steps: 11 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 4.858591e-02 1.507437e-01 -5.105699e-02 2.571056e-02 7.977012e-02 -2.701820e-02 < Atom coordinates: 1 C 2.932177e+00 2.399216e-02 -1.376695e-01 1.551641e+00 1.269610e-02 -7.285154e-02 < Atom coordinates: 2 H -6.740911e-01 2.072965e+00 -1.269128e-02 -3.567137e-01 1.096966e+00 -6.715937e-03 < Atom coordinates: 3 H -8.295167e-01 -7.677798e-01 -1.688643e+00 -4.389614e-01 -4.062916e-01 -8.935912e-01 < Atom coordinates: 4 H -7.245117e-01 -8.039397e-01 1.652917e+00 -3.833951e-01 -4.254266e-01 8.746860e-01 < Atom coordinates: 5 H 3.734652e+00 9.735550e-01 -1.828507e+00 1.976293e+00 5.151831e-01 -9.676042e-01 < Atom coordinates: 6 H 3.822285e+00 9.020560e-01 1.498269e+00 2.022666e+00 4.773475e-01 7.928495e-01 < Atom coordinates: 7 H 3.618222e+00 -1.908572e+00 -1.911970e-01 1.914680e+00 -1.009973e+00 -1.011771e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.490541e+00 8.549334e-02 -9.448634e-02 7.887602e-01 4.524113e-02 -5.000002e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.490541e+00 8.549388e-02 -9.448631e-02 7.887601e-01 4.524141e-02 -5.000000e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.279481e+00 -3.481672e+01 < Energy of MO: 1 occ -8.750430e-01 -2.381132e+01 < Energy of MO: 2 occ -5.535236e-01 -1.506226e+01 < Energy of MO: 3 occ -5.517286e-01 -1.501342e+01 < Energy of MO: 4 occ -5.067348e-01 -1.378907e+01 < Energy of MO: 5 occ -4.377341e-01 -1.191145e+01 < Energy of MO: 6 occ -4.359376e-01 -1.186256e+01 < Energy of MO: 7 unocc 1.336120e-01 3.635796e+00 < Energy of MO: 8 unocc 1.579610e-01 4.298373e+00 < Energy of MO: 9 unocc 1.619091e-01 4.405805e+00 < Energy of MO: 10 unocc 1.649540e-01 4.488663e+00 < Energy of MO: 11 unocc 1.849894e-01 5.033857e+00 < Energy of MO: 12 unocc 1.912076e-01 5.203064e+00 < Energy of MO: 13 unocc 1.938179e-01 5.274096e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.230179e+01 -3.347516e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.165894e+01 5.893745e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -2.338768e-02 1.549755e-02 -7.577666e-03 2.906164e-02 -5.944558e-02 3.939085e-02 -1.926051e-02 7.386733e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): -2.590967e-02 4.518373e-02 -5.627905e-03 5.238849e-02 -6.585583e-02 1.148456e-01 -1.430471e-02 1.331583e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: 2.521985e-03 -2.968618e-02 -1.949761e-03 2.985685e-02 6.410249e-03 -7.545477e-02 -4.955800e-03 7.588856e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.518044e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.523424e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.454036e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.417384e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.371878e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.421362e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.435439e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.314581e-02 < < < ====== Optimization Logs ====== < Energy difference: -2.882192e-03 [a.u.] < Max gradient: 9.741985e-03 [a.u.] < Rms gradient: 5.287529e-03 [a.u.] < < < < ========== START: Conjugate gradient step 6 < < Number of Line search steps: 4 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 5.442752e-02 1.474957e-01 -4.951372e-02 2.880180e-02 7.805136e-02 -2.620153e-02 < Atom coordinates: 1 C 2.925879e+00 2.634188e-02 -1.400295e-01 1.548308e+00 1.393952e-02 -7.410041e-02 < Atom coordinates: 2 H -6.653350e-01 2.093076e+00 -1.166064e-02 -3.520801e-01 1.107608e+00 -6.170545e-03 < Atom coordinates: 3 H -8.196257e-01 -7.685424e-01 -1.686719e+00 -4.337272e-01 -4.066951e-01 -8.925734e-01 < Atom coordinates: 4 H -7.041714e-01 -7.901432e-01 1.626529e+00 -3.726314e-01 -4.181258e-01 8.607221e-01 < Atom coordinates: 5 H 3.709630e+00 9.634304e-01 -1.805147e+00 1.963052e+00 5.098254e-01 -9.552426e-01 < Atom coordinates: 6 H 3.816004e+00 9.127591e-01 1.509980e+00 2.019343e+00 4.830113e-01 7.990468e-01 < Atom coordinates: 7 H 3.615981e+00 -1.931588e+00 -1.930982e-01 1.913495e+00 -1.022152e+00 -1.021832e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.490541e+00 8.549347e-02 -9.448623e-02 7.887602e-01 4.524120e-02 -4.999996e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.490541e+00 8.549388e-02 -9.448631e-02 7.887601e-01 4.524141e-02 -5.000000e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.282725e+00 -3.490500e+01 < Energy of MO: 1 occ -8.736745e-01 -2.377408e+01 < Energy of MO: 2 occ -5.545229e-01 -1.508946e+01 < Energy of MO: 3 occ -5.536040e-01 -1.506445e+01 < Energy of MO: 4 occ -5.074540e-01 -1.380864e+01 < Energy of MO: 5 occ -4.369394e-01 -1.188982e+01 < Energy of MO: 6 occ -4.361745e-01 -1.186901e+01 < Energy of MO: 7 unocc 1.345910e-01 3.662436e+00 < Energy of MO: 8 unocc 1.580877e-01 4.301820e+00 < Energy of MO: 9 unocc 1.631324e-01 4.439095e+00 < Energy of MO: 10 unocc 1.640061e-01 4.462870e+00 < Energy of MO: 11 unocc 1.850638e-01 5.035883e+00 < Energy of MO: 12 unocc 1.924442e-01 5.236716e+00 < Energy of MO: 13 unocc 1.932185e-01 5.257785e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.230239e+01 -3.347678e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.169987e+01 5.904882e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): 3.592284e-03 1.459333e-02 -8.683630e-05 1.502922e-02 9.130677e-03 3.709257e-02 -2.207159e-04 3.820048e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): -2.547147e-03 3.716501e-02 -4.606136e-03 3.753589e-02 -6.474203e-03 9.446406e-02 -1.170763e-02 9.540672e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: 6.139431e-03 -2.257168e-02 4.519300e-03 2.382430e-02 1.560488e-02 -5.737150e-02 1.148692e-02 6.055535e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.526759e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.533651e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.467707e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.444464e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.407043e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.454522e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.471370e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.358996e-02 < < < ====== Optimization Logs ====== < Energy difference: -5.959109e-04 [a.u.] < Max gradient: 5.291241e-03 [a.u.] < Rms gradient: 1.936490e-03 [a.u.] < < < < ========== START: Conjugate gradient step 7 < < Number of Line search steps: 13 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 6.416678e-02 1.477127e-01 -4.968042e-02 3.395560e-02 7.816621e-02 -2.628974e-02 < Atom coordinates: 1 C 2.917299e+00 2.478182e-02 -1.392246e-01 1.543768e+00 1.311397e-02 -7.367447e-02 < Atom coordinates: 2 H -6.250192e-01 2.092547e+00 -1.286827e-02 -3.307459e-01 1.107328e+00 -6.809596e-03 < Atom coordinates: 3 H -7.936967e-01 -7.728672e-01 -1.693367e+00 -4.200062e-01 -4.089837e-01 -8.960913e-01 < Atom coordinates: 4 H -6.841809e-01 -7.957767e-01 1.633394e+00 -3.620529e-01 -4.211069e-01 8.643550e-01 < Atom coordinates: 5 H 3.676458e+00 9.753949e-01 -1.812844e+00 1.945498e+00 5.161568e-01 -9.593156e-01 < Atom coordinates: 6 H 3.777883e+00 9.196273e-01 1.510082e+00 1.999169e+00 4.866458e-01 7.991010e-01 < Atom coordinates: 7 H 3.587216e+00 -1.923924e+00 -1.921210e-01 1.898273e+00 -1.018097e+00 -1.016660e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.490541e+00 8.549367e-02 -9.448632e-02 7.887601e-01 4.524130e-02 -5.000001e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.490541e+00 8.549388e-02 -9.448631e-02 7.887601e-01 4.524141e-02 -5.000000e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.289201e+00 -3.508121e+01 < Energy of MO: 1 occ -8.702870e-01 -2.368190e+01 < Energy of MO: 2 occ -5.576056e-01 -1.517334e+01 < Energy of MO: 3 occ -5.571494e-01 -1.516093e+01 < Energy of MO: 4 occ -5.071868e-01 -1.380137e+01 < Energy of MO: 5 occ -4.367924e-01 -1.188582e+01 < Energy of MO: 6 occ -4.363959e-01 -1.187503e+01 < Energy of MO: 7 unocc 1.365158e-01 3.714814e+00 < Energy of MO: 8 unocc 1.576410e-01 4.289663e+00 < Energy of MO: 9 unocc 1.639810e-01 4.462184e+00 < Energy of MO: 10 unocc 1.644835e-01 4.475860e+00 < Energy of MO: 11 unocc 1.845092e-01 5.020792e+00 < Energy of MO: 12 unocc 1.934222e-01 5.263329e+00 < Energy of MO: 13 unocc 1.938864e-01 5.275959e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.230263e+01 -3.347744e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.178131e+01 5.927045e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -8.045271e-03 7.530698e-03 -3.630453e-03 1.160250e-02 -2.044904e-02 1.914113e-02 -9.227693e-03 2.949062e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): -4.999263e-03 1.946498e-02 -3.094890e-03 2.033362e-02 -1.270686e-02 4.947504e-02 -7.866428e-03 5.168293e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -3.046008e-03 -1.193428e-02 -5.355631e-04 1.232850e-02 -7.742181e-03 -3.033391e-02 -1.361266e-03 3.133593e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.559336e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.557347e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.555101e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.528427e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.501766e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.534193e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.544014e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.503331e-02 < < < ====== Optimization Logs ====== < Energy difference: -2.433445e-04 [a.u.] < Max gradient: 2.552202e-03 [a.u.] < Rms gradient: 1.104449e-03 [a.u.] < < < < ========== START: Conjugate gradient step 8 < < Number of Line search steps: 4 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 6.551448e-02 1.470761e-01 -4.967678e-02 3.466877e-02 7.782934e-02 -2.628782e-02 < Atom coordinates: 1 C 2.915695e+00 2.513024e-02 -1.395640e-01 1.542920e+00 1.329835e-02 -7.385407e-02 < Atom coordinates: 2 H -6.219534e-01 2.099638e+00 -1.304971e-02 -3.291236e-01 1.111081e+00 -6.905611e-03 < Atom coordinates: 3 H -7.901762e-01 -7.727254e-01 -1.693837e+00 -4.181432e-01 -4.089087e-01 -8.963399e-01 < Atom coordinates: 4 H -6.821851e-01 -7.962348e-01 1.634163e+00 -3.609968e-01 -4.213493e-01 8.647618e-01 < Atom coordinates: 5 H 3.672354e+00 9.772825e-01 -1.814321e+00 1.943326e+00 5.171556e-01 -9.600974e-01 < Atom coordinates: 6 H 3.775642e+00 9.237452e-01 1.515635e+00 1.997984e+00 4.888249e-01 8.020396e-01 < Atom coordinates: 7 H 3.588031e+00 -1.933269e+00 -1.923118e-01 1.898704e+00 -1.023042e+00 -1.017670e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.490541e+00 8.549371e-02 -9.448627e-02 7.887601e-01 4.524132e-02 -4.999998e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.490541e+00 8.549388e-02 -9.448631e-02 7.887601e-01 4.524141e-02 -5.000000e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.288650e+00 -3.506622e+01 < Energy of MO: 1 occ -8.687991e-01 -2.364142e+01 < Energy of MO: 2 occ -5.574316e-01 -1.516861e+01 < Energy of MO: 3 occ -5.573448e-01 -1.516625e+01 < Energy of MO: 4 occ -5.071018e-01 -1.379905e+01 < Energy of MO: 5 occ -4.362150e-01 -1.187011e+01 < Energy of MO: 6 occ -4.361431e-01 -1.186815e+01 < Energy of MO: 7 unocc 1.366227e-01 3.717724e+00 < Energy of MO: 8 unocc 1.571941e-01 4.277504e+00 < Energy of MO: 9 unocc 1.638770e-01 4.459357e+00 < Energy of MO: 10 unocc 1.639009e-01 4.460006e+00 < Energy of MO: 11 unocc 1.843375e-01 5.016118e+00 < Energy of MO: 12 unocc 1.934145e-01 5.263118e+00 < Energy of MO: 13 unocc 1.934512e-01 5.264117e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.230266e+01 -3.347750e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.177197e+01 5.924502e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): 3.320798e-03 5.837097e-03 -3.780710e-04 6.726242e-03 8.440627e-03 1.483642e-02 -9.609608e-04 1.709641e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 4.338808e-03 1.548906e-02 -2.501785e-03 1.627867e-02 1.102815e-02 3.936927e-02 -6.358905e-03 4.137627e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -1.018010e-03 -9.651964e-03 2.123714e-03 9.935136e-03 -2.587524e-03 -2.453285e-02 5.397944e-03 2.525260e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.562969e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.562128e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.562393e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.538543e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.519438e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.549263e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.556635e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.524701e-02 < < < ====== Optimization Logs ====== < Energy difference: -2.423514e-05 [a.u.] < Max gradient: 6.924748e-04 [a.u.] < Rms gradient: 2.430895e-04 [a.u.] < < < < ========== START: Conjugate gradient step 9 < < Number of Line search steps: 9 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 6.620691e-02 1.468719e-01 -4.940339e-02 3.503519e-02 7.772128e-02 -2.614315e-02 < Atom coordinates: 1 C 2.914996e+00 2.489236e-02 -1.396925e-01 1.542549e+00 1.317247e-02 -7.392211e-02 < Atom coordinates: 2 H -6.175337e-01 2.099501e+00 -1.345587e-02 -3.267848e-01 1.111008e+00 -7.120541e-03 < Atom coordinates: 3 H -7.884062e-01 -7.716374e-01 -1.694825e+00 -4.172066e-01 -4.083329e-01 -8.968630e-01 < Atom coordinates: 4 H -6.815784e-01 -7.948937e-01 1.633317e+00 -3.606758e-01 -4.206396e-01 8.643140e-01 < Atom coordinates: 5 H 3.668909e+00 9.774139e-01 -1.813410e+00 1.941503e+00 5.172252e-01 -9.596150e-01 < Atom coordinates: 6 H 3.771883e+00 9.241220e-01 1.514949e+00 1.995994e+00 4.890243e-01 8.016766e-01 < Atom coordinates: 7 H 3.588519e+00 -1.930799e+00 -1.920231e-01 1.898963e+00 -1.021735e+00 -1.016143e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.490541e+00 8.549377e-02 -9.448629e-02 7.887601e-01 4.524135e-02 -4.999999e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.490541e+00 8.549388e-02 -9.448631e-02 7.887601e-01 4.524141e-02 -5.000000e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.289448e+00 -3.508796e+01 < Energy of MO: 1 occ -8.688469e-01 -2.364272e+01 < Energy of MO: 2 occ -5.577267e-01 -1.517664e+01 < Energy of MO: 3 occ -5.576762e-01 -1.517526e+01 < Energy of MO: 4 occ -5.071688e-01 -1.380088e+01 < Energy of MO: 5 occ -4.362632e-01 -1.187142e+01 < Energy of MO: 6 occ -4.362416e-01 -1.187083e+01 < Energy of MO: 7 unocc 1.367794e-01 3.721987e+00 < Energy of MO: 8 unocc 1.572741e-01 4.279681e+00 < Energy of MO: 9 unocc 1.639841e-01 4.462271e+00 < Energy of MO: 10 unocc 1.640446e-01 4.463917e+00 < Energy of MO: 11 unocc 1.843637e-01 5.016832e+00 < Energy of MO: 12 unocc 1.935401e-01 5.266537e+00 < Energy of MO: 13 unocc 1.935849e-01 5.267755e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.230266e+01 -3.347751e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.178254e+01 5.927378e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): 2.693413e-04 3.942272e-03 -6.464267e-04 4.003988e-03 6.845974e-04 1.002026e-02 -1.643053e-03 1.017712e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 1.233399e-03 1.009271e-02 -1.623138e-03 1.029654e-02 3.134989e-03 2.565312e-02 -4.125606e-03 2.617119e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -9.640579e-04 -6.150439e-03 9.767113e-04 6.301688e-03 -2.450391e-03 -1.563286e-02 2.482553e-03 1.601730e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.564241e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.563557e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.559716e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.542823e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.534275e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.552819e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.553553e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.534788e-02 < < < ====== Optimization Logs ====== < Energy difference: -2.598149e-06 [a.u.] < Max gradient: 2.812224e-04 [a.u.] < Rms gradient: 1.384993e-04 [a.u.] < < < Geometry otimization met convergence criterion(^^b < < < ********** DONE: Geometry optimization ********** > Error in pm3::Pm3Pddg::DoSCF: SCF did not met convergence criterion. maxIterationsSCF=50 > > key value pairs: > backtrace: > ../src/molds(+0x2a18f) [0x564f3fed118f] > ../src/molds(+0x2a302) [0x564f3fed1302] > ../src/molds(+0x1edc5) [0x564f3fec5dc5] > ../src/molds(+0xe645d) [0x564f3ff8d45d] > ../src/molds(+0xe8047) [0x564f3ff8f047] > ../src/molds(+0xe6900) [0x564f3ff8d900] > ../src/molds(+0xf332a) [0x564f3ff9a32a] > ../src/molds(+0xf36a0) [0x564f3ff9a6a0] > ../src/molds(+0x29292) [0x564f3fed0292] > /lib/x86_64-linux-gnu/libc.so.6(__libc_start_main+0xea) [0x7f6e7fc76d0a] > ../src/molds(+0x2939a) [0x564f3fed039a] < >>>>> The MolDS finished normally! <<<<< > >>>>> The MolDS finished abnormally.............. <<<<< MPI processes: 1 MKL_NUM_THREADS:2 OMP_NUM_THREADS:2 command: ../src/molds < c2h6_pm3pddg_opt_conjugate.in > temp.dat command: diff c2h6_pm3pddg_opt_conjugate.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < < < < PM3/PDDG-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.259927e+00 -3.428464e+01 < Energy of MO: 1 occ -8.922997e-01 -2.428091e+01 < Energy of MO: 2 occ -5.710686e-01 -1.553969e+01 < Energy of MO: 3 occ -5.495756e-01 -1.495483e+01 < Energy of MO: 4 occ -4.834403e-01 -1.315518e+01 < Energy of MO: 5 occ -4.681431e-01 -1.273892e+01 < Energy of MO: 6 occ -4.113055e-01 -1.119228e+01 < Energy of MO: 7 unocc 9.040467e-02 2.460056e+00 < Energy of MO: 8 unocc 1.450769e-01 3.947774e+00 < Energy of MO: 9 unocc 1.572433e-01 4.278841e+00 < Energy of MO: 10 unocc 1.819101e-01 4.950066e+00 < Energy of MO: 11 unocc 1.930776e-01 5.253950e+00 < Energy of MO: 12 unocc 1.943505e-01 5.288589e+00 < Energy of MO: 13 unocc 2.057982e-01 5.600099e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.224512e+01 -3.332094e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.142362e+01 5.829710e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -6.283124e-02 1.128582e-01 -1.941971e-02 1.306211e-01 -1.597011e-01 2.868571e-01 -4.935998e-02 3.320058e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 1.808337e-01 2.553054e-01 -1.941971e-02 3.134626e-01 4.596334e-01 6.489217e-01 -4.935998e-02 7.967426e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -2.436649e-01 -1.424472e-01 -5.273559e-16 2.822477e-01 -6.193345e-01 -3.620646e-01 -1.340405e-15 7.174023e-01 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -3.160704e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.859411e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 1.131423e-01 < Mulliken charge(SCF): 0 3 H 1.000000e+00 9.015896e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 9.227289e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 9.979265e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 9.775077e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 1.088939e-01 < < ********** DONE: PM3/PDDG-SCF ********** < < < < ========== START: Conjugate gradient step 1 < < Number of Line search steps: 4 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C -1.589912e-01 1.879736e-01 -2.051170e-02 -8.413452e-02 9.947136e-02 -1.085432e-02 < Atom coordinates: 1 C 3.159995e+00 -3.644185e-04 -1.683845e-01 1.672197e+00 -1.928420e-04 -8.910524e-02 < Atom coordinates: 2 H -7.458467e-01 2.160069e+00 -3.864139e-03 -3.946851e-01 1.143059e+00 -2.044814e-03 < Atom coordinates: 3 H -5.810380e-01 -9.268948e-01 -1.695602e+00 -3.074721e-01 -4.904916e-01 -8.972737e-01 < Atom coordinates: 4 H -7.691618e-01 -9.677705e-01 1.687068e+00 -4.070229e-01 -5.121221e-01 8.927582e-01 < Atom coordinates: 5 H 3.800798e+00 1.118618e+00 -1.960094e+00 2.011295e+00 5.919469e-01 -1.037237e+00 < Atom coordinates: 6 H 3.593669e+00 1.017036e+00 1.591912e+00 1.901688e+00 5.381921e-01 8.424033e-01 < Atom coordinates: 7 H 3.407339e+00 -2.086228e+00 -1.872490e-01 1.803086e+00 -1.103984e+00 -9.908790e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.490538e+00 8.549148e-02 -9.448632e-02 7.887586e-01 4.524014e-02 -5.000001e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.490541e+00 8.549388e-02 -9.448631e-02 7.887601e-01 4.524141e-02 -5.000000e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.219627e+00 -3.318800e+01 < Energy of MO: 1 occ -8.641984e-01 -2.351622e+01 < Energy of MO: 2 occ -5.571492e-01 -1.516092e+01 < Energy of MO: 3 occ -5.350113e-01 -1.455851e+01 < Energy of MO: 4 occ -4.662780e-01 -1.268817e+01 < Energy of MO: 5 occ -4.550403e-01 -1.238238e+01 < Energy of MO: 6 occ -4.227500e-01 -1.150370e+01 < Energy of MO: 7 unocc 1.043408e-01 2.839281e+00 < Energy of MO: 8 unocc 1.366743e-01 3.719126e+00 < Energy of MO: 9 unocc 1.517793e-01 4.130157e+00 < Energy of MO: 10 unocc 1.708684e-01 4.649604e+00 < Energy of MO: 11 unocc 1.813610e-01 4.935123e+00 < Energy of MO: 12 unocc 1.836028e-01 4.996128e+00 < Energy of MO: 13 unocc 1.952250e-01 5.312384e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.226407e+01 -3.337249e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.088410e+01 5.682897e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): 2.787559e-01 8.917674e-02 -4.031188e-02 2.954359e-01 7.085269e-01 2.266647e-01 -1.024626e-01 7.509233e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 4.365507e-01 2.208253e-01 -3.970657e-02 4.908329e-01 1.109601e+00 5.612820e-01 -1.009241e-01 1.247573e+00 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -1.577949e-01 -1.316485e-01 -6.053041e-04 2.055016e-01 -4.010746e-01 -3.346172e-01 -1.538530e-03 5.223332e-01 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -3.026703e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.837785e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 1.064646e-01 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.691117e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 9.134617e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 1.017840e-01 < Mulliken charge(SCF): 0 6 H 1.000000e+00 9.512231e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 1.048206e-01 < < < ====== Optimization Logs ====== < Energy difference: -1.894450e-02 [a.u.] < Max gradient: 8.010146e-02 [a.u.] < Rms gradient: 2.656751e-02 [a.u.] < < < < ========== START: Conjugate gradient step 2 < < Number of Line search steps: 8 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C -9.892098e-02 1.669435e-01 -2.123191e-02 -5.234673e-02 8.834270e-02 -1.123544e-02 < Atom coordinates: 1 C 3.092127e+00 1.693385e-02 -1.703636e-01 1.636283e+00 8.961009e-03 -9.015253e-02 < Atom coordinates: 2 H -7.734971e-01 2.125659e+00 -1.138456e-02 -4.093170e-01 1.124850e+00 -6.024448e-03 < Atom coordinates: 3 H -7.335245e-01 -8.546932e-01 -1.713118e+00 -3.881644e-01 -4.522842e-01 -9.065428e-01 < Atom coordinates: 4 H -7.418781e-01 -8.210856e-01 1.567875e+00 -3.925850e-01 -4.344998e-01 8.296836e-01 < Atom coordinates: 5 H 3.762064e+00 9.541916e-01 -1.753905e+00 1.990798e+00 5.049364e-01 -9.281264e-01 < Atom coordinates: 6 H 3.740536e+00 9.541205e-01 1.558030e+00 1.979406e+00 5.048988e-01 8.244740e-01 < Atom coordinates: 7 H 3.545010e+00 -1.998878e+00 -1.831499e-01 1.875939e+00 -1.057761e+00 -9.691876e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.490539e+00 8.549202e-02 -9.448593e-02 7.887592e-01 4.524043e-02 -4.999980e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.490541e+00 8.549388e-02 -9.448631e-02 7.887601e-01 4.524141e-02 -5.000000e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.250511e+00 -3.402842e+01 < Energy of MO: 1 occ -8.895102e-01 -2.420500e+01 < Energy of MO: 2 occ -5.521692e-01 -1.502541e+01 < Energy of MO: 3 occ -5.474063e-01 -1.489580e+01 < Energy of MO: 4 occ -4.669745e-01 -1.270712e+01 < Energy of MO: 5 occ -4.595821e-01 -1.250597e+01 < Energy of MO: 6 occ -4.471685e-01 -1.216817e+01 < Energy of MO: 7 unocc 1.158462e-01 3.152360e+00 < Energy of MO: 8 unocc 1.528501e-01 4.159296e+00 < Energy of MO: 9 unocc 1.640458e-01 4.463950e+00 < Energy of MO: 10 unocc 1.746915e-01 4.753636e+00 < Energy of MO: 11 unocc 1.821056e-01 4.955386e+00 < Energy of MO: 12 unocc 1.904594e-01 5.182706e+00 < Energy of MO: 13 unocc 1.982338e-01 5.394259e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.228337e+01 -3.342501e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.131296e+01 5.799599e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): 2.992494e-02 6.749308e-02 -1.605937e-04 7.382983e-02 7.606162e-02 1.715503e-01 -4.081885e-04 1.876567e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 1.259592e-01 1.695839e-01 -2.093488e-02 2.122798e-01 3.201565e-01 4.310394e-01 -5.321117e-02 5.395614e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -9.603429e-02 -1.020908e-01 2.077429e-02 1.416922e-01 -2.440949e-01 -2.594890e-01 5.280299e-02 3.601458e-01 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.713337e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.604142e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.407595e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.212163e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.669577e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 9.150144e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.616819e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.118497e-02 < < < ====== Optimization Logs ====== < Energy difference: -1.930184e-02 [a.u.] < Max gradient: 8.483699e-02 [a.u.] < Rms gradient: 2.771070e-02 [a.u.] < < < < ========== START: Conjugate gradient step 3 < < Number of Line search steps: 7 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C -2.580161e-02 1.603253e-01 -4.513535e-02 -1.365362e-02 8.484049e-02 -2.388460e-02 < Atom coordinates: 1 C 3.007412e+00 1.888035e-02 -1.438534e-01 1.591454e+00 9.991050e-03 -7.612395e-02 < Atom coordinates: 2 H -7.666331e-01 2.071188e+00 -1.781642e-02 -4.056847e-01 1.096025e+00 -9.428043e-03 < Atom coordinates: 3 H -8.426861e-01 -7.771393e-01 -1.700284e+00 -4.459303e-01 -4.112444e-01 -8.997517e-01 < Atom coordinates: 4 H -7.957159e-01 -8.377423e-01 1.696662e+00 -4.210747e-01 -4.433141e-01 8.978348e-01 < Atom coordinates: 5 H 3.837354e+00 9.917027e-01 -1.877287e+00 2.030640e+00 5.247865e-01 -9.934177e-01 < Atom coordinates: 6 H 3.853636e+00 8.953161e-01 1.515246e+00 2.039256e+00 4.737809e-01 8.018337e-01 < Atom coordinates: 7 H 3.650981e+00 -1.928322e+00 -1.832451e-01 1.932016e+00 -1.020424e+00 -9.696913e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.490541e+00 8.549270e-02 -9.448631e-02 7.887601e-01 4.524079e-02 -5.000000e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.490541e+00 8.549388e-02 -9.448631e-02 7.887601e-01 4.524141e-02 -5.000000e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.249444e+00 -3.399936e+01 < Energy of MO: 1 occ -8.807761e-01 -2.396733e+01 < Energy of MO: 2 occ -5.459357e-01 -1.485578e+01 < Energy of MO: 3 occ -5.412447e-01 -1.472814e+01 < Energy of MO: 4 occ -4.879888e-01 -1.327896e+01 < Energy of MO: 5 occ -4.449338e-01 -1.210736e+01 < Energy of MO: 6 occ -4.413588e-01 -1.201008e+01 < Energy of MO: 7 unocc 1.245032e-01 3.387933e+00 < Energy of MO: 8 unocc 1.544994e-01 4.204175e+00 < Energy of MO: 9 unocc 1.616561e-01 4.398921e+00 < Energy of MO: 10 unocc 1.692345e-01 4.605143e+00 < Energy of MO: 11 unocc 1.774733e-01 4.829333e+00 < Energy of MO: 12 unocc 1.873752e-01 5.098778e+00 < Energy of MO: 13 unocc 1.928314e-01 5.247252e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.229478e+01 -3.345605e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.127617e+01 5.789588e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -1.859298e-03 3.941376e-02 -1.302676e-02 4.155235e-02 -4.725865e-03 1.001798e-01 -3.311073e-02 1.056156e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 2.331902e-03 1.045025e-01 -1.315473e-02 1.053531e-01 5.927104e-03 2.656190e-01 -3.343600e-02 2.677808e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -4.191199e-03 -6.508879e-02 1.279713e-04 6.522372e-02 -1.065297e-02 -1.654392e-01 3.252707e-04 1.657822e-01 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.516344e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.511081e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.556347e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.182365e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.398536e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.573173e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.284808e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.279022e-02 < < < ====== Optimization Logs ====== < Energy difference: -1.140782e-02 [a.u.] < Max gradient: 3.802645e-02 [a.u.] < Rms gradient: 1.498720e-02 [a.u.] < < < < ========== START: Conjugate gradient step 4 < < Number of Line search steps: 5 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C -2.330174e-03 1.511371e-01 -4.214201e-02 -1.233075e-03 7.997832e-02 -2.230059e-02 < Atom coordinates: 1 C 2.982602e+00 2.607795e-02 -1.480452e-01 1.578325e+00 1.379986e-02 -7.834212e-02 < Atom coordinates: 2 H -7.522540e-01 2.092461e+00 -1.443430e-02 -3.980756e-01 1.107283e+00 -7.638302e-03 < Atom coordinates: 3 H -8.470580e-01 -7.687862e-01 -1.690965e+00 -4.482438e-01 -4.068241e-01 -8.948203e-01 < Atom coordinates: 4 H -7.456633e-01 -7.821578e-01 1.610002e+00 -3.945880e-01 -4.139001e-01 8.519765e-01 < Atom coordinates: 5 H 3.776429e+00 9.404542e-01 -1.786230e+00 1.998400e+00 4.976669e-01 -9.452323e-01 < Atom coordinates: 6 H 3.861679e+00 9.008710e-01 1.517718e+00 2.043512e+00 4.767204e-01 8.031420e-01 < Atom coordinates: 7 H 3.659758e+00 -1.944111e+00 -1.885307e-01 1.936660e+00 -1.028779e+00 -9.976616e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.490541e+00 8.549298e-02 -9.448613e-02 7.887602e-01 4.524094e-02 -4.999991e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.490541e+00 8.549388e-02 -9.448631e-02 7.887601e-01 4.524141e-02 -5.000000e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.264641e+00 -3.441290e+01 < Energy of MO: 1 occ -8.847706e-01 -2.407603e+01 < Energy of MO: 2 occ -5.495258e-01 -1.495348e+01 < Energy of MO: 3 occ -5.457559e-01 -1.485089e+01 < Energy of MO: 4 occ -4.956854e-01 -1.348840e+01 < Energy of MO: 5 occ -4.443618e-01 -1.209180e+01 < Energy of MO: 6 occ -4.409444e-01 -1.199880e+01 < Energy of MO: 7 unocc 1.280585e-01 3.484677e+00 < Energy of MO: 8 unocc 1.582956e-01 4.307478e+00 < Energy of MO: 9 unocc 1.648888e-01 4.486889e+00 < Energy of MO: 10 unocc 1.682260e-01 4.577698e+00 < Energy of MO: 11 unocc 1.808348e-01 4.920806e+00 < Energy of MO: 12 unocc 1.902533e-01 5.177098e+00 < Energy of MO: 13 unocc 1.937998e-01 5.273602e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.229891e+01 -3.346731e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.148052e+01 5.845195e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): 6.838936e-03 3.384080e-02 4.586720e-04 3.452798e-02 1.738285e-02 8.601476e-02 1.165828e-03 8.776139e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 4.294183e-04 8.316355e-02 -9.161129e-03 8.366772e-02 1.091473e-03 2.113807e-01 -2.328527e-02 2.126622e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: 6.409518e-03 -4.932275e-02 9.619801e-03 5.065922e-02 1.629137e-02 -1.253660e-01 2.445110e-02 1.287629e-01 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.498444e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.507275e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.439606e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.227825e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.382002e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.497997e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.300856e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.208907e-02 < < < ====== Optimization Logs ====== < Energy difference: -4.137495e-03 [a.u.] < Max gradient: 3.547609e-02 [a.u.] < Rms gradient: 1.136982e-02 [a.u.] < < < < ========== START: Conjugate gradient step 5 < < Number of Line search steps: 11 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 4.858591e-02 1.507437e-01 -5.105699e-02 2.571056e-02 7.977012e-02 -2.701820e-02 < Atom coordinates: 1 C 2.932177e+00 2.399216e-02 -1.376695e-01 1.551641e+00 1.269610e-02 -7.285154e-02 < Atom coordinates: 2 H -6.740911e-01 2.072965e+00 -1.269128e-02 -3.567137e-01 1.096966e+00 -6.715937e-03 < Atom coordinates: 3 H -8.295167e-01 -7.677798e-01 -1.688643e+00 -4.389614e-01 -4.062916e-01 -8.935912e-01 < Atom coordinates: 4 H -7.245117e-01 -8.039397e-01 1.652917e+00 -3.833951e-01 -4.254266e-01 8.746860e-01 < Atom coordinates: 5 H 3.734652e+00 9.735550e-01 -1.828507e+00 1.976293e+00 5.151831e-01 -9.676042e-01 < Atom coordinates: 6 H 3.822285e+00 9.020560e-01 1.498269e+00 2.022666e+00 4.773475e-01 7.928495e-01 < Atom coordinates: 7 H 3.618222e+00 -1.908572e+00 -1.911970e-01 1.914680e+00 -1.009973e+00 -1.011771e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.490541e+00 8.549334e-02 -9.448634e-02 7.887602e-01 4.524113e-02 -5.000002e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.490541e+00 8.549388e-02 -9.448631e-02 7.887601e-01 4.524141e-02 -5.000000e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.279481e+00 -3.481672e+01 < Energy of MO: 1 occ -8.750430e-01 -2.381132e+01 < Energy of MO: 2 occ -5.535236e-01 -1.506226e+01 < Energy of MO: 3 occ -5.517286e-01 -1.501342e+01 < Energy of MO: 4 occ -5.067348e-01 -1.378907e+01 < Energy of MO: 5 occ -4.377341e-01 -1.191145e+01 < Energy of MO: 6 occ -4.359376e-01 -1.186256e+01 < Energy of MO: 7 unocc 1.336120e-01 3.635796e+00 < Energy of MO: 8 unocc 1.579610e-01 4.298373e+00 < Energy of MO: 9 unocc 1.619091e-01 4.405805e+00 < Energy of MO: 10 unocc 1.649540e-01 4.488663e+00 < Energy of MO: 11 unocc 1.849894e-01 5.033857e+00 < Energy of MO: 12 unocc 1.912076e-01 5.203064e+00 < Energy of MO: 13 unocc 1.938179e-01 5.274096e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.230179e+01 -3.347516e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.165894e+01 5.893745e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -2.338768e-02 1.549755e-02 -7.577666e-03 2.906164e-02 -5.944558e-02 3.939085e-02 -1.926051e-02 7.386733e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): -2.590967e-02 4.518373e-02 -5.627905e-03 5.238849e-02 -6.585583e-02 1.148456e-01 -1.430471e-02 1.331583e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: 2.521985e-03 -2.968618e-02 -1.949761e-03 2.985685e-02 6.410249e-03 -7.545477e-02 -4.955800e-03 7.588856e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.518044e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.523424e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.454036e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.417384e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.371878e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.421362e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.435439e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.314581e-02 < < < ====== Optimization Logs ====== < Energy difference: -2.882192e-03 [a.u.] < Max gradient: 9.741985e-03 [a.u.] < Rms gradient: 5.287529e-03 [a.u.] < < < < ========== START: Conjugate gradient step 6 < < Number of Line search steps: 4 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 5.442752e-02 1.474957e-01 -4.951372e-02 2.880180e-02 7.805136e-02 -2.620153e-02 < Atom coordinates: 1 C 2.925879e+00 2.634188e-02 -1.400295e-01 1.548308e+00 1.393952e-02 -7.410041e-02 < Atom coordinates: 2 H -6.653350e-01 2.093076e+00 -1.166064e-02 -3.520801e-01 1.107608e+00 -6.170545e-03 < Atom coordinates: 3 H -8.196257e-01 -7.685424e-01 -1.686719e+00 -4.337272e-01 -4.066951e-01 -8.925734e-01 < Atom coordinates: 4 H -7.041714e-01 -7.901432e-01 1.626529e+00 -3.726314e-01 -4.181258e-01 8.607221e-01 < Atom coordinates: 5 H 3.709630e+00 9.634304e-01 -1.805147e+00 1.963052e+00 5.098254e-01 -9.552426e-01 < Atom coordinates: 6 H 3.816004e+00 9.127591e-01 1.509980e+00 2.019343e+00 4.830113e-01 7.990468e-01 < Atom coordinates: 7 H 3.615981e+00 -1.931588e+00 -1.930982e-01 1.913495e+00 -1.022152e+00 -1.021832e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.490541e+00 8.549347e-02 -9.448623e-02 7.887602e-01 4.524120e-02 -4.999996e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.490541e+00 8.549388e-02 -9.448631e-02 7.887601e-01 4.524141e-02 -5.000000e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.282725e+00 -3.490500e+01 < Energy of MO: 1 occ -8.736745e-01 -2.377408e+01 < Energy of MO: 2 occ -5.545229e-01 -1.508946e+01 < Energy of MO: 3 occ -5.536040e-01 -1.506445e+01 < Energy of MO: 4 occ -5.074540e-01 -1.380864e+01 < Energy of MO: 5 occ -4.369394e-01 -1.188982e+01 < Energy of MO: 6 occ -4.361745e-01 -1.186901e+01 < Energy of MO: 7 unocc 1.345910e-01 3.662436e+00 < Energy of MO: 8 unocc 1.580877e-01 4.301820e+00 < Energy of MO: 9 unocc 1.631324e-01 4.439095e+00 < Energy of MO: 10 unocc 1.640061e-01 4.462870e+00 < Energy of MO: 11 unocc 1.850638e-01 5.035883e+00 < Energy of MO: 12 unocc 1.924442e-01 5.236716e+00 < Energy of MO: 13 unocc 1.932185e-01 5.257785e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.230239e+01 -3.347678e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.169987e+01 5.904882e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): 3.592284e-03 1.459333e-02 -8.683630e-05 1.502922e-02 9.130677e-03 3.709257e-02 -2.207159e-04 3.820048e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): -2.547147e-03 3.716501e-02 -4.606136e-03 3.753589e-02 -6.474203e-03 9.446406e-02 -1.170763e-02 9.540672e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: 6.139431e-03 -2.257168e-02 4.519300e-03 2.382430e-02 1.560488e-02 -5.737150e-02 1.148692e-02 6.055535e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.526759e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.533651e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.467707e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.444464e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.407043e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.454522e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.471370e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.358996e-02 < < < ====== Optimization Logs ====== < Energy difference: -5.959109e-04 [a.u.] < Max gradient: 5.291241e-03 [a.u.] < Rms gradient: 1.936490e-03 [a.u.] < < < < ========== START: Conjugate gradient step 7 < < Number of Line search steps: 13 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 6.416678e-02 1.477127e-01 -4.968042e-02 3.395560e-02 7.816621e-02 -2.628974e-02 < Atom coordinates: 1 C 2.917299e+00 2.478182e-02 -1.392246e-01 1.543768e+00 1.311397e-02 -7.367447e-02 < Atom coordinates: 2 H -6.250192e-01 2.092547e+00 -1.286827e-02 -3.307459e-01 1.107328e+00 -6.809596e-03 < Atom coordinates: 3 H -7.936967e-01 -7.728672e-01 -1.693367e+00 -4.200062e-01 -4.089837e-01 -8.960913e-01 < Atom coordinates: 4 H -6.841809e-01 -7.957767e-01 1.633394e+00 -3.620529e-01 -4.211069e-01 8.643550e-01 < Atom coordinates: 5 H 3.676458e+00 9.753949e-01 -1.812844e+00 1.945498e+00 5.161568e-01 -9.593156e-01 < Atom coordinates: 6 H 3.777883e+00 9.196273e-01 1.510082e+00 1.999169e+00 4.866458e-01 7.991010e-01 < Atom coordinates: 7 H 3.587216e+00 -1.923924e+00 -1.921210e-01 1.898273e+00 -1.018097e+00 -1.016660e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.490541e+00 8.549367e-02 -9.448632e-02 7.887601e-01 4.524130e-02 -5.000001e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.490541e+00 8.549388e-02 -9.448631e-02 7.887601e-01 4.524141e-02 -5.000000e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.289201e+00 -3.508121e+01 < Energy of MO: 1 occ -8.702870e-01 -2.368190e+01 < Energy of MO: 2 occ -5.576056e-01 -1.517334e+01 < Energy of MO: 3 occ -5.571494e-01 -1.516093e+01 < Energy of MO: 4 occ -5.071868e-01 -1.380137e+01 < Energy of MO: 5 occ -4.367924e-01 -1.188582e+01 < Energy of MO: 6 occ -4.363959e-01 -1.187503e+01 < Energy of MO: 7 unocc 1.365158e-01 3.714814e+00 < Energy of MO: 8 unocc 1.576410e-01 4.289663e+00 < Energy of MO: 9 unocc 1.639810e-01 4.462184e+00 < Energy of MO: 10 unocc 1.644835e-01 4.475860e+00 < Energy of MO: 11 unocc 1.845092e-01 5.020792e+00 < Energy of MO: 12 unocc 1.934222e-01 5.263329e+00 < Energy of MO: 13 unocc 1.938864e-01 5.275959e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.230263e+01 -3.347744e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.178131e+01 5.927045e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -8.045271e-03 7.530698e-03 -3.630453e-03 1.160250e-02 -2.044904e-02 1.914113e-02 -9.227693e-03 2.949062e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): -4.999263e-03 1.946498e-02 -3.094890e-03 2.033362e-02 -1.270686e-02 4.947504e-02 -7.866428e-03 5.168293e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -3.046008e-03 -1.193428e-02 -5.355631e-04 1.232850e-02 -7.742181e-03 -3.033391e-02 -1.361266e-03 3.133593e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.559336e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.557347e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.555101e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.528427e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.501766e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.534193e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.544014e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.503331e-02 < < < ====== Optimization Logs ====== < Energy difference: -2.433445e-04 [a.u.] < Max gradient: 2.552202e-03 [a.u.] < Rms gradient: 1.104449e-03 [a.u.] < < < < ========== START: Conjugate gradient step 8 < < Number of Line search steps: 4 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 6.551448e-02 1.470761e-01 -4.967678e-02 3.466877e-02 7.782934e-02 -2.628782e-02 < Atom coordinates: 1 C 2.915695e+00 2.513024e-02 -1.395640e-01 1.542920e+00 1.329835e-02 -7.385407e-02 < Atom coordinates: 2 H -6.219534e-01 2.099638e+00 -1.304971e-02 -3.291236e-01 1.111081e+00 -6.905611e-03 < Atom coordinates: 3 H -7.901762e-01 -7.727254e-01 -1.693837e+00 -4.181432e-01 -4.089087e-01 -8.963399e-01 < Atom coordinates: 4 H -6.821851e-01 -7.962348e-01 1.634163e+00 -3.609968e-01 -4.213493e-01 8.647618e-01 < Atom coordinates: 5 H 3.672354e+00 9.772825e-01 -1.814321e+00 1.943326e+00 5.171556e-01 -9.600974e-01 < Atom coordinates: 6 H 3.775642e+00 9.237452e-01 1.515635e+00 1.997984e+00 4.888249e-01 8.020396e-01 < Atom coordinates: 7 H 3.588031e+00 -1.933269e+00 -1.923118e-01 1.898704e+00 -1.023042e+00 -1.017670e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.490541e+00 8.549371e-02 -9.448627e-02 7.887601e-01 4.524132e-02 -4.999998e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.490541e+00 8.549388e-02 -9.448631e-02 7.887601e-01 4.524141e-02 -5.000000e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.288650e+00 -3.506622e+01 < Energy of MO: 1 occ -8.687991e-01 -2.364142e+01 < Energy of MO: 2 occ -5.574316e-01 -1.516861e+01 < Energy of MO: 3 occ -5.573448e-01 -1.516625e+01 < Energy of MO: 4 occ -5.071018e-01 -1.379905e+01 < Energy of MO: 5 occ -4.362150e-01 -1.187011e+01 < Energy of MO: 6 occ -4.361431e-01 -1.186815e+01 < Energy of MO: 7 unocc 1.366227e-01 3.717724e+00 < Energy of MO: 8 unocc 1.571941e-01 4.277504e+00 < Energy of MO: 9 unocc 1.638770e-01 4.459357e+00 < Energy of MO: 10 unocc 1.639009e-01 4.460006e+00 < Energy of MO: 11 unocc 1.843375e-01 5.016118e+00 < Energy of MO: 12 unocc 1.934145e-01 5.263118e+00 < Energy of MO: 13 unocc 1.934512e-01 5.264117e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.230266e+01 -3.347750e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.177197e+01 5.924502e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): 3.320798e-03 5.837097e-03 -3.780710e-04 6.726242e-03 8.440627e-03 1.483642e-02 -9.609608e-04 1.709641e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 4.338808e-03 1.548906e-02 -2.501785e-03 1.627867e-02 1.102815e-02 3.936927e-02 -6.358905e-03 4.137627e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -1.018010e-03 -9.651964e-03 2.123714e-03 9.935136e-03 -2.587524e-03 -2.453285e-02 5.397944e-03 2.525260e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.562969e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.562128e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.562393e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.538543e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.519438e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.549263e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.556635e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.524701e-02 < < < ====== Optimization Logs ====== < Energy difference: -2.423514e-05 [a.u.] < Max gradient: 6.924748e-04 [a.u.] < Rms gradient: 2.430895e-04 [a.u.] < < < < ========== START: Conjugate gradient step 9 < < Number of Line search steps: 9 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 6.620691e-02 1.468719e-01 -4.940339e-02 3.503519e-02 7.772128e-02 -2.614315e-02 < Atom coordinates: 1 C 2.914996e+00 2.489236e-02 -1.396925e-01 1.542549e+00 1.317247e-02 -7.392211e-02 < Atom coordinates: 2 H -6.175337e-01 2.099501e+00 -1.345587e-02 -3.267848e-01 1.111008e+00 -7.120541e-03 < Atom coordinates: 3 H -7.884062e-01 -7.716374e-01 -1.694825e+00 -4.172066e-01 -4.083329e-01 -8.968630e-01 < Atom coordinates: 4 H -6.815784e-01 -7.948937e-01 1.633317e+00 -3.606758e-01 -4.206396e-01 8.643140e-01 < Atom coordinates: 5 H 3.668909e+00 9.774139e-01 -1.813410e+00 1.941503e+00 5.172252e-01 -9.596150e-01 < Atom coordinates: 6 H 3.771883e+00 9.241220e-01 1.514949e+00 1.995994e+00 4.890243e-01 8.016766e-01 < Atom coordinates: 7 H 3.588519e+00 -1.930799e+00 -1.920231e-01 1.898963e+00 -1.021735e+00 -1.016143e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.490541e+00 8.549377e-02 -9.448629e-02 7.887601e-01 4.524135e-02 -4.999999e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.490541e+00 8.549388e-02 -9.448631e-02 7.887601e-01 4.524141e-02 -5.000000e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.289448e+00 -3.508796e+01 < Energy of MO: 1 occ -8.688469e-01 -2.364272e+01 < Energy of MO: 2 occ -5.577267e-01 -1.517664e+01 < Energy of MO: 3 occ -5.576762e-01 -1.517526e+01 < Energy of MO: 4 occ -5.071688e-01 -1.380088e+01 < Energy of MO: 5 occ -4.362632e-01 -1.187142e+01 < Energy of MO: 6 occ -4.362416e-01 -1.187083e+01 < Energy of MO: 7 unocc 1.367794e-01 3.721987e+00 < Energy of MO: 8 unocc 1.572741e-01 4.279681e+00 < Energy of MO: 9 unocc 1.639841e-01 4.462271e+00 < Energy of MO: 10 unocc 1.640446e-01 4.463917e+00 < Energy of MO: 11 unocc 1.843637e-01 5.016832e+00 < Energy of MO: 12 unocc 1.935401e-01 5.266537e+00 < Energy of MO: 13 unocc 1.935849e-01 5.267755e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.230266e+01 -3.347751e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.178254e+01 5.927378e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): 2.693413e-04 3.942272e-03 -6.464267e-04 4.003988e-03 6.845974e-04 1.002026e-02 -1.643053e-03 1.017712e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 1.233399e-03 1.009271e-02 -1.623138e-03 1.029654e-02 3.134989e-03 2.565312e-02 -4.125606e-03 2.617119e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -9.640579e-04 -6.150439e-03 9.767113e-04 6.301688e-03 -2.450391e-03 -1.563286e-02 2.482553e-03 1.601730e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.564241e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.563557e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.559716e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.542823e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.534275e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.552819e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.553553e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.534788e-02 < < < ====== Optimization Logs ====== < Energy difference: -2.598149e-06 [a.u.] < Max gradient: 2.812224e-04 [a.u.] < Rms gradient: 1.384993e-04 [a.u.] < < < Geometry otimization met convergence criterion(^^b < < < ********** DONE: Geometry optimization ********** > Error in pm3::Pm3Pddg::DoSCF: SCF did not met convergence criterion. maxIterationsSCF=50 > > key value pairs: > backtrace: > ../src/molds(+0x2a18f) [0x55710c79b18f] > ../src/molds(+0x2a302) [0x55710c79b302] > ../src/molds(+0x1edc5) [0x55710c78fdc5] > ../src/molds(+0xe645d) [0x55710c85745d] > ../src/molds(+0xe8047) [0x55710c859047] > ../src/molds(+0xe6900) [0x55710c857900] > ../src/molds(+0xf332a) [0x55710c86432a] > ../src/molds(+0xf36a0) [0x55710c8646a0] > ../src/molds(+0x29292) [0x55710c79a292] > /lib/x86_64-linux-gnu/libc.so.6(__libc_start_main+0xea) [0x7f4ef1966d0a] > ../src/molds(+0x2939a) [0x55710c79a39a] < >>>>> The MolDS finished normally! <<<<< > >>>>> The MolDS finished abnormally.............. <<<<< MPI processes: 2 MKL_NUM_THREADS:4 OMP_NUM_THREADS:2 command: mpirun -np 2 ../src/molds c2h6_pm3pddg_opt_conjugate.in > temp.dat command: diff c2h6_pm3pddg_opt_conjugate.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < < < < PM3/PDDG-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.259927e+00 -3.428464e+01 < Energy of MO: 1 occ -8.922997e-01 -2.428091e+01 < Energy of MO: 2 occ -5.710686e-01 -1.553969e+01 < Energy of MO: 3 occ -5.495756e-01 -1.495483e+01 < Energy of MO: 4 occ -4.834403e-01 -1.315518e+01 < Energy of MO: 5 occ -4.681431e-01 -1.273892e+01 < Energy of MO: 6 occ -4.113055e-01 -1.119228e+01 < Energy of MO: 7 unocc 9.040467e-02 2.460056e+00 < Energy of MO: 8 unocc 1.450769e-01 3.947774e+00 < Energy of MO: 9 unocc 1.572433e-01 4.278841e+00 < Energy of MO: 10 unocc 1.819101e-01 4.950066e+00 < Energy of MO: 11 unocc 1.930776e-01 5.253950e+00 < Energy of MO: 12 unocc 1.943505e-01 5.288589e+00 < Energy of MO: 13 unocc 2.057982e-01 5.600099e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.224512e+01 -3.332094e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.142362e+01 5.829710e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -6.283124e-02 1.128582e-01 -1.941971e-02 1.306211e-01 -1.597011e-01 2.868571e-01 -4.935998e-02 3.320058e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 1.808337e-01 2.553054e-01 -1.941971e-02 3.134626e-01 4.596334e-01 6.489217e-01 -4.935998e-02 7.967426e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -2.436649e-01 -1.424472e-01 -5.273559e-16 2.822477e-01 -6.193345e-01 -3.620646e-01 -1.340405e-15 7.174023e-01 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -3.160704e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.859411e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 1.131423e-01 < Mulliken charge(SCF): 0 3 H 1.000000e+00 9.015896e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 9.227289e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 9.979265e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 9.775077e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 1.088939e-01 < < ********** DONE: PM3/PDDG-SCF ********** < < < < ========== START: Conjugate gradient step 1 < < Number of Line search steps: 4 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C -1.589912e-01 1.879736e-01 -2.051170e-02 -8.413452e-02 9.947136e-02 -1.085432e-02 < Atom coordinates: 1 C 3.159995e+00 -3.644185e-04 -1.683845e-01 1.672197e+00 -1.928420e-04 -8.910524e-02 < Atom coordinates: 2 H -7.458467e-01 2.160069e+00 -3.864139e-03 -3.946851e-01 1.143059e+00 -2.044814e-03 < Atom coordinates: 3 H -5.810380e-01 -9.268948e-01 -1.695602e+00 -3.074721e-01 -4.904916e-01 -8.972737e-01 < Atom coordinates: 4 H -7.691618e-01 -9.677705e-01 1.687068e+00 -4.070229e-01 -5.121221e-01 8.927582e-01 < Atom coordinates: 5 H 3.800798e+00 1.118618e+00 -1.960094e+00 2.011295e+00 5.919469e-01 -1.037237e+00 < Atom coordinates: 6 H 3.593669e+00 1.017036e+00 1.591912e+00 1.901688e+00 5.381921e-01 8.424033e-01 < Atom coordinates: 7 H 3.407339e+00 -2.086228e+00 -1.872490e-01 1.803086e+00 -1.103984e+00 -9.908790e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.490538e+00 8.549148e-02 -9.448632e-02 7.887586e-01 4.524014e-02 -5.000001e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.490541e+00 8.549388e-02 -9.448631e-02 7.887601e-01 4.524141e-02 -5.000000e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.219627e+00 -3.318800e+01 < Energy of MO: 1 occ -8.641984e-01 -2.351622e+01 < Energy of MO: 2 occ -5.571492e-01 -1.516092e+01 < Energy of MO: 3 occ -5.350113e-01 -1.455851e+01 < Energy of MO: 4 occ -4.662780e-01 -1.268817e+01 < Energy of MO: 5 occ -4.550403e-01 -1.238238e+01 < Energy of MO: 6 occ -4.227500e-01 -1.150370e+01 < Energy of MO: 7 unocc 1.043408e-01 2.839281e+00 < Energy of MO: 8 unocc 1.366743e-01 3.719126e+00 < Energy of MO: 9 unocc 1.517793e-01 4.130157e+00 < Energy of MO: 10 unocc 1.708684e-01 4.649604e+00 < Energy of MO: 11 unocc 1.813610e-01 4.935123e+00 < Energy of MO: 12 unocc 1.836028e-01 4.996128e+00 < Energy of MO: 13 unocc 1.952250e-01 5.312384e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.226407e+01 -3.337249e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.088410e+01 5.682897e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): 2.787559e-01 8.917674e-02 -4.031188e-02 2.954359e-01 7.085269e-01 2.266647e-01 -1.024626e-01 7.509233e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 4.365507e-01 2.208253e-01 -3.970657e-02 4.908329e-01 1.109601e+00 5.612820e-01 -1.009241e-01 1.247573e+00 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -1.577949e-01 -1.316485e-01 -6.053041e-04 2.055016e-01 -4.010746e-01 -3.346172e-01 -1.538530e-03 5.223332e-01 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -3.026703e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.837785e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 1.064646e-01 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.691117e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 9.134617e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 1.017840e-01 < Mulliken charge(SCF): 0 6 H 1.000000e+00 9.512231e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 1.048206e-01 < < < ====== Optimization Logs ====== < Energy difference: -1.894450e-02 [a.u.] < Max gradient: 8.010146e-02 [a.u.] < Rms gradient: 2.656751e-02 [a.u.] < < < < ========== START: Conjugate gradient step 2 < < Number of Line search steps: 8 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C -9.892098e-02 1.669435e-01 -2.123191e-02 -5.234673e-02 8.834270e-02 -1.123544e-02 < Atom coordinates: 1 C 3.092127e+00 1.693385e-02 -1.703636e-01 1.636283e+00 8.961009e-03 -9.015253e-02 < Atom coordinates: 2 H -7.734971e-01 2.125659e+00 -1.138456e-02 -4.093170e-01 1.124850e+00 -6.024448e-03 < Atom coordinates: 3 H -7.335245e-01 -8.546932e-01 -1.713118e+00 -3.881644e-01 -4.522842e-01 -9.065428e-01 < Atom coordinates: 4 H -7.418781e-01 -8.210856e-01 1.567875e+00 -3.925850e-01 -4.344998e-01 8.296836e-01 < Atom coordinates: 5 H 3.762064e+00 9.541916e-01 -1.753905e+00 1.990798e+00 5.049364e-01 -9.281264e-01 < Atom coordinates: 6 H 3.740536e+00 9.541205e-01 1.558030e+00 1.979406e+00 5.048988e-01 8.244740e-01 < Atom coordinates: 7 H 3.545010e+00 -1.998878e+00 -1.831499e-01 1.875939e+00 -1.057761e+00 -9.691876e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.490539e+00 8.549202e-02 -9.448593e-02 7.887592e-01 4.524043e-02 -4.999980e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.490541e+00 8.549388e-02 -9.448631e-02 7.887601e-01 4.524141e-02 -5.000000e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.250511e+00 -3.402842e+01 < Energy of MO: 1 occ -8.895102e-01 -2.420500e+01 < Energy of MO: 2 occ -5.521692e-01 -1.502541e+01 < Energy of MO: 3 occ -5.474063e-01 -1.489580e+01 < Energy of MO: 4 occ -4.669745e-01 -1.270712e+01 < Energy of MO: 5 occ -4.595821e-01 -1.250597e+01 < Energy of MO: 6 occ -4.471685e-01 -1.216817e+01 < Energy of MO: 7 unocc 1.158462e-01 3.152360e+00 < Energy of MO: 8 unocc 1.528501e-01 4.159296e+00 < Energy of MO: 9 unocc 1.640458e-01 4.463950e+00 < Energy of MO: 10 unocc 1.746915e-01 4.753636e+00 < Energy of MO: 11 unocc 1.821056e-01 4.955386e+00 < Energy of MO: 12 unocc 1.904594e-01 5.182706e+00 < Energy of MO: 13 unocc 1.982338e-01 5.394259e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.228337e+01 -3.342501e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.131296e+01 5.799599e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): 2.992494e-02 6.749308e-02 -1.605937e-04 7.382983e-02 7.606162e-02 1.715503e-01 -4.081885e-04 1.876567e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 1.259592e-01 1.695839e-01 -2.093488e-02 2.122798e-01 3.201565e-01 4.310394e-01 -5.321117e-02 5.395614e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -9.603429e-02 -1.020908e-01 2.077429e-02 1.416922e-01 -2.440949e-01 -2.594890e-01 5.280299e-02 3.601458e-01 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.713337e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.604142e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.407595e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.212163e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.669577e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 9.150144e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.616819e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.118497e-02 < < < ====== Optimization Logs ====== < Energy difference: -1.930184e-02 [a.u.] < Max gradient: 8.483699e-02 [a.u.] < Rms gradient: 2.771070e-02 [a.u.] < < < < ========== START: Conjugate gradient step 3 < < Number of Line search steps: 7 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C -2.580161e-02 1.603253e-01 -4.513535e-02 -1.365362e-02 8.484049e-02 -2.388460e-02 < Atom coordinates: 1 C 3.007412e+00 1.888035e-02 -1.438534e-01 1.591454e+00 9.991050e-03 -7.612395e-02 < Atom coordinates: 2 H -7.666331e-01 2.071188e+00 -1.781642e-02 -4.056847e-01 1.096025e+00 -9.428043e-03 < Atom coordinates: 3 H -8.426861e-01 -7.771393e-01 -1.700284e+00 -4.459303e-01 -4.112444e-01 -8.997517e-01 < Atom coordinates: 4 H -7.957159e-01 -8.377423e-01 1.696662e+00 -4.210747e-01 -4.433141e-01 8.978348e-01 < Atom coordinates: 5 H 3.837354e+00 9.917027e-01 -1.877287e+00 2.030640e+00 5.247865e-01 -9.934177e-01 < Atom coordinates: 6 H 3.853636e+00 8.953161e-01 1.515246e+00 2.039256e+00 4.737809e-01 8.018337e-01 < Atom coordinates: 7 H 3.650981e+00 -1.928322e+00 -1.832451e-01 1.932016e+00 -1.020424e+00 -9.696913e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.490541e+00 8.549270e-02 -9.448631e-02 7.887601e-01 4.524079e-02 -5.000000e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.490541e+00 8.549388e-02 -9.448631e-02 7.887601e-01 4.524141e-02 -5.000000e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.249444e+00 -3.399936e+01 < Energy of MO: 1 occ -8.807761e-01 -2.396733e+01 < Energy of MO: 2 occ -5.459357e-01 -1.485578e+01 < Energy of MO: 3 occ -5.412447e-01 -1.472814e+01 < Energy of MO: 4 occ -4.879888e-01 -1.327896e+01 < Energy of MO: 5 occ -4.449338e-01 -1.210736e+01 < Energy of MO: 6 occ -4.413588e-01 -1.201008e+01 < Energy of MO: 7 unocc 1.245032e-01 3.387933e+00 < Energy of MO: 8 unocc 1.544994e-01 4.204175e+00 < Energy of MO: 9 unocc 1.616561e-01 4.398921e+00 < Energy of MO: 10 unocc 1.692345e-01 4.605143e+00 < Energy of MO: 11 unocc 1.774733e-01 4.829333e+00 < Energy of MO: 12 unocc 1.873752e-01 5.098778e+00 < Energy of MO: 13 unocc 1.928314e-01 5.247252e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.229478e+01 -3.345605e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.127617e+01 5.789588e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -1.859298e-03 3.941376e-02 -1.302676e-02 4.155235e-02 -4.725865e-03 1.001798e-01 -3.311073e-02 1.056156e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 2.331902e-03 1.045025e-01 -1.315473e-02 1.053531e-01 5.927104e-03 2.656190e-01 -3.343600e-02 2.677808e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -4.191199e-03 -6.508879e-02 1.279713e-04 6.522372e-02 -1.065297e-02 -1.654392e-01 3.252707e-04 1.657822e-01 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.516344e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.511081e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.556347e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.182365e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.398536e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.573173e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.284808e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.279022e-02 < < < ====== Optimization Logs ====== < Energy difference: -1.140782e-02 [a.u.] < Max gradient: 3.802645e-02 [a.u.] < Rms gradient: 1.498720e-02 [a.u.] < < < < ========== START: Conjugate gradient step 4 < < Number of Line search steps: 5 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C -2.330174e-03 1.511371e-01 -4.214201e-02 -1.233075e-03 7.997832e-02 -2.230059e-02 < Atom coordinates: 1 C 2.982602e+00 2.607795e-02 -1.480452e-01 1.578325e+00 1.379986e-02 -7.834212e-02 < Atom coordinates: 2 H -7.522540e-01 2.092461e+00 -1.443430e-02 -3.980756e-01 1.107283e+00 -7.638302e-03 < Atom coordinates: 3 H -8.470580e-01 -7.687862e-01 -1.690965e+00 -4.482438e-01 -4.068241e-01 -8.948203e-01 < Atom coordinates: 4 H -7.456633e-01 -7.821578e-01 1.610002e+00 -3.945880e-01 -4.139001e-01 8.519765e-01 < Atom coordinates: 5 H 3.776429e+00 9.404542e-01 -1.786230e+00 1.998400e+00 4.976669e-01 -9.452323e-01 < Atom coordinates: 6 H 3.861679e+00 9.008710e-01 1.517718e+00 2.043512e+00 4.767204e-01 8.031420e-01 < Atom coordinates: 7 H 3.659758e+00 -1.944111e+00 -1.885307e-01 1.936660e+00 -1.028779e+00 -9.976616e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.490541e+00 8.549298e-02 -9.448613e-02 7.887602e-01 4.524094e-02 -4.999991e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.490541e+00 8.549388e-02 -9.448631e-02 7.887601e-01 4.524141e-02 -5.000000e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.264641e+00 -3.441290e+01 < Energy of MO: 1 occ -8.847706e-01 -2.407603e+01 < Energy of MO: 2 occ -5.495258e-01 -1.495348e+01 < Energy of MO: 3 occ -5.457559e-01 -1.485089e+01 < Energy of MO: 4 occ -4.956854e-01 -1.348840e+01 < Energy of MO: 5 occ -4.443618e-01 -1.209180e+01 < Energy of MO: 6 occ -4.409444e-01 -1.199880e+01 < Energy of MO: 7 unocc 1.280585e-01 3.484677e+00 < Energy of MO: 8 unocc 1.582956e-01 4.307478e+00 < Energy of MO: 9 unocc 1.648888e-01 4.486889e+00 < Energy of MO: 10 unocc 1.682260e-01 4.577698e+00 < Energy of MO: 11 unocc 1.808348e-01 4.920806e+00 < Energy of MO: 12 unocc 1.902533e-01 5.177098e+00 < Energy of MO: 13 unocc 1.937998e-01 5.273602e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.229891e+01 -3.346731e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.148052e+01 5.845195e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): 6.838936e-03 3.384080e-02 4.586720e-04 3.452798e-02 1.738285e-02 8.601476e-02 1.165828e-03 8.776139e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 4.294183e-04 8.316355e-02 -9.161129e-03 8.366772e-02 1.091473e-03 2.113807e-01 -2.328527e-02 2.126622e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: 6.409518e-03 -4.932275e-02 9.619801e-03 5.065922e-02 1.629137e-02 -1.253660e-01 2.445110e-02 1.287629e-01 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.498444e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.507275e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.439606e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.227825e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.382002e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.497997e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.300856e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.208907e-02 < < < ====== Optimization Logs ====== < Energy difference: -4.137495e-03 [a.u.] < Max gradient: 3.547609e-02 [a.u.] < Rms gradient: 1.136982e-02 [a.u.] < < < < ========== START: Conjugate gradient step 5 < < Number of Line search steps: 11 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 4.858591e-02 1.507437e-01 -5.105699e-02 2.571056e-02 7.977012e-02 -2.701820e-02 < Atom coordinates: 1 C 2.932177e+00 2.399216e-02 -1.376695e-01 1.551641e+00 1.269610e-02 -7.285154e-02 < Atom coordinates: 2 H -6.740911e-01 2.072965e+00 -1.269128e-02 -3.567137e-01 1.096966e+00 -6.715937e-03 < Atom coordinates: 3 H -8.295167e-01 -7.677798e-01 -1.688643e+00 -4.389614e-01 -4.062916e-01 -8.935912e-01 < Atom coordinates: 4 H -7.245117e-01 -8.039397e-01 1.652917e+00 -3.833951e-01 -4.254266e-01 8.746860e-01 < Atom coordinates: 5 H 3.734652e+00 9.735550e-01 -1.828507e+00 1.976293e+00 5.151831e-01 -9.676042e-01 < Atom coordinates: 6 H 3.822285e+00 9.020560e-01 1.498269e+00 2.022666e+00 4.773475e-01 7.928495e-01 < Atom coordinates: 7 H 3.618222e+00 -1.908572e+00 -1.911970e-01 1.914680e+00 -1.009973e+00 -1.011771e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.490541e+00 8.549334e-02 -9.448634e-02 7.887602e-01 4.524113e-02 -5.000002e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.490541e+00 8.549388e-02 -9.448631e-02 7.887601e-01 4.524141e-02 -5.000000e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.279481e+00 -3.481672e+01 < Energy of MO: 1 occ -8.750430e-01 -2.381132e+01 < Energy of MO: 2 occ -5.535236e-01 -1.506226e+01 < Energy of MO: 3 occ -5.517286e-01 -1.501342e+01 < Energy of MO: 4 occ -5.067348e-01 -1.378907e+01 < Energy of MO: 5 occ -4.377341e-01 -1.191145e+01 < Energy of MO: 6 occ -4.359376e-01 -1.186256e+01 < Energy of MO: 7 unocc 1.336120e-01 3.635796e+00 < Energy of MO: 8 unocc 1.579610e-01 4.298373e+00 < Energy of MO: 9 unocc 1.619091e-01 4.405805e+00 < Energy of MO: 10 unocc 1.649540e-01 4.488663e+00 < Energy of MO: 11 unocc 1.849894e-01 5.033857e+00 < Energy of MO: 12 unocc 1.912076e-01 5.203064e+00 < Energy of MO: 13 unocc 1.938179e-01 5.274096e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.230179e+01 -3.347516e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.165894e+01 5.893745e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -2.338768e-02 1.549755e-02 -7.577666e-03 2.906164e-02 -5.944558e-02 3.939085e-02 -1.926051e-02 7.386733e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): -2.590967e-02 4.518373e-02 -5.627905e-03 5.238849e-02 -6.585583e-02 1.148456e-01 -1.430471e-02 1.331583e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: 2.521985e-03 -2.968618e-02 -1.949761e-03 2.985685e-02 6.410249e-03 -7.545477e-02 -4.955800e-03 7.588856e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.518044e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.523424e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.454036e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.417384e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.371878e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.421362e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.435439e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.314581e-02 < < < ====== Optimization Logs ====== < Energy difference: -2.882192e-03 [a.u.] < Max gradient: 9.741985e-03 [a.u.] < Rms gradient: 5.287529e-03 [a.u.] < < < < ========== START: Conjugate gradient step 6 < < Number of Line search steps: 4 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 5.442752e-02 1.474957e-01 -4.951372e-02 2.880180e-02 7.805136e-02 -2.620153e-02 < Atom coordinates: 1 C 2.925879e+00 2.634188e-02 -1.400295e-01 1.548308e+00 1.393952e-02 -7.410041e-02 < Atom coordinates: 2 H -6.653350e-01 2.093076e+00 -1.166064e-02 -3.520801e-01 1.107608e+00 -6.170545e-03 < Atom coordinates: 3 H -8.196257e-01 -7.685424e-01 -1.686719e+00 -4.337272e-01 -4.066951e-01 -8.925734e-01 < Atom coordinates: 4 H -7.041714e-01 -7.901432e-01 1.626529e+00 -3.726314e-01 -4.181258e-01 8.607221e-01 < Atom coordinates: 5 H 3.709630e+00 9.634304e-01 -1.805147e+00 1.963052e+00 5.098254e-01 -9.552426e-01 < Atom coordinates: 6 H 3.816004e+00 9.127591e-01 1.509980e+00 2.019343e+00 4.830113e-01 7.990468e-01 < Atom coordinates: 7 H 3.615981e+00 -1.931588e+00 -1.930982e-01 1.913495e+00 -1.022152e+00 -1.021832e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.490541e+00 8.549347e-02 -9.448623e-02 7.887602e-01 4.524120e-02 -4.999996e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.490541e+00 8.549388e-02 -9.448631e-02 7.887601e-01 4.524141e-02 -5.000000e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.282725e+00 -3.490500e+01 < Energy of MO: 1 occ -8.736745e-01 -2.377408e+01 < Energy of MO: 2 occ -5.545229e-01 -1.508946e+01 < Energy of MO: 3 occ -5.536040e-01 -1.506445e+01 < Energy of MO: 4 occ -5.074540e-01 -1.380864e+01 < Energy of MO: 5 occ -4.369394e-01 -1.188982e+01 < Energy of MO: 6 occ -4.361745e-01 -1.186901e+01 < Energy of MO: 7 unocc 1.345910e-01 3.662436e+00 < Energy of MO: 8 unocc 1.580877e-01 4.301820e+00 < Energy of MO: 9 unocc 1.631324e-01 4.439095e+00 < Energy of MO: 10 unocc 1.640061e-01 4.462870e+00 < Energy of MO: 11 unocc 1.850638e-01 5.035883e+00 < Energy of MO: 12 unocc 1.924442e-01 5.236716e+00 < Energy of MO: 13 unocc 1.932185e-01 5.257785e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.230239e+01 -3.347678e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.169987e+01 5.904882e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): 3.592284e-03 1.459333e-02 -8.683630e-05 1.502922e-02 9.130677e-03 3.709257e-02 -2.207159e-04 3.820048e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): -2.547147e-03 3.716501e-02 -4.606136e-03 3.753589e-02 -6.474203e-03 9.446406e-02 -1.170763e-02 9.540672e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: 6.139431e-03 -2.257168e-02 4.519300e-03 2.382430e-02 1.560488e-02 -5.737150e-02 1.148692e-02 6.055535e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.526759e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.533651e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.467707e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.444464e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.407043e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.454522e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.471370e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.358996e-02 < < < ====== Optimization Logs ====== < Energy difference: -5.959109e-04 [a.u.] < Max gradient: 5.291241e-03 [a.u.] < Rms gradient: 1.936490e-03 [a.u.] < < < < ========== START: Conjugate gradient step 7 < < Number of Line search steps: 13 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 6.416678e-02 1.477127e-01 -4.968042e-02 3.395560e-02 7.816621e-02 -2.628974e-02 < Atom coordinates: 1 C 2.917299e+00 2.478182e-02 -1.392246e-01 1.543768e+00 1.311397e-02 -7.367447e-02 < Atom coordinates: 2 H -6.250192e-01 2.092547e+00 -1.286827e-02 -3.307459e-01 1.107328e+00 -6.809596e-03 < Atom coordinates: 3 H -7.936967e-01 -7.728672e-01 -1.693367e+00 -4.200062e-01 -4.089837e-01 -8.960913e-01 < Atom coordinates: 4 H -6.841809e-01 -7.957767e-01 1.633394e+00 -3.620529e-01 -4.211069e-01 8.643550e-01 < Atom coordinates: 5 H 3.676458e+00 9.753949e-01 -1.812844e+00 1.945498e+00 5.161568e-01 -9.593156e-01 < Atom coordinates: 6 H 3.777883e+00 9.196273e-01 1.510082e+00 1.999169e+00 4.866458e-01 7.991010e-01 < Atom coordinates: 7 H 3.587216e+00 -1.923924e+00 -1.921210e-01 1.898273e+00 -1.018097e+00 -1.016660e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.490541e+00 8.549367e-02 -9.448632e-02 7.887601e-01 4.524130e-02 -5.000001e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.490541e+00 8.549388e-02 -9.448631e-02 7.887601e-01 4.524141e-02 -5.000000e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.289201e+00 -3.508121e+01 < Energy of MO: 1 occ -8.702870e-01 -2.368190e+01 < Energy of MO: 2 occ -5.576056e-01 -1.517334e+01 < Energy of MO: 3 occ -5.571494e-01 -1.516093e+01 < Energy of MO: 4 occ -5.071868e-01 -1.380137e+01 < Energy of MO: 5 occ -4.367924e-01 -1.188582e+01 < Energy of MO: 6 occ -4.363959e-01 -1.187503e+01 < Energy of MO: 7 unocc 1.365158e-01 3.714814e+00 < Energy of MO: 8 unocc 1.576410e-01 4.289663e+00 < Energy of MO: 9 unocc 1.639810e-01 4.462184e+00 < Energy of MO: 10 unocc 1.644835e-01 4.475860e+00 < Energy of MO: 11 unocc 1.845092e-01 5.020792e+00 < Energy of MO: 12 unocc 1.934222e-01 5.263329e+00 < Energy of MO: 13 unocc 1.938864e-01 5.275959e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.230263e+01 -3.347744e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.178131e+01 5.927045e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -8.045271e-03 7.530698e-03 -3.630453e-03 1.160250e-02 -2.044904e-02 1.914113e-02 -9.227693e-03 2.949062e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): -4.999263e-03 1.946498e-02 -3.094890e-03 2.033362e-02 -1.270686e-02 4.947504e-02 -7.866428e-03 5.168293e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -3.046008e-03 -1.193428e-02 -5.355631e-04 1.232850e-02 -7.742181e-03 -3.033391e-02 -1.361266e-03 3.133593e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.559336e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.557347e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.555101e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.528427e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.501766e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.534193e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.544014e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.503331e-02 < < < ====== Optimization Logs ====== < Energy difference: -2.433445e-04 [a.u.] < Max gradient: 2.552202e-03 [a.u.] < Rms gradient: 1.104449e-03 [a.u.] < < < < ========== START: Conjugate gradient step 8 < < Number of Line search steps: 4 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 6.551448e-02 1.470761e-01 -4.967678e-02 3.466877e-02 7.782934e-02 -2.628782e-02 < Atom coordinates: 1 C 2.915695e+00 2.513024e-02 -1.395640e-01 1.542920e+00 1.329835e-02 -7.385407e-02 < Atom coordinates: 2 H -6.219534e-01 2.099638e+00 -1.304971e-02 -3.291236e-01 1.111081e+00 -6.905611e-03 < Atom coordinates: 3 H -7.901762e-01 -7.727254e-01 -1.693837e+00 -4.181432e-01 -4.089087e-01 -8.963399e-01 < Atom coordinates: 4 H -6.821851e-01 -7.962348e-01 1.634163e+00 -3.609968e-01 -4.213493e-01 8.647618e-01 < Atom coordinates: 5 H 3.672354e+00 9.772825e-01 -1.814321e+00 1.943326e+00 5.171556e-01 -9.600974e-01 < Atom coordinates: 6 H 3.775642e+00 9.237452e-01 1.515635e+00 1.997984e+00 4.888249e-01 8.020396e-01 < Atom coordinates: 7 H 3.588031e+00 -1.933269e+00 -1.923118e-01 1.898704e+00 -1.023042e+00 -1.017670e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.490541e+00 8.549371e-02 -9.448627e-02 7.887601e-01 4.524132e-02 -4.999998e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.490541e+00 8.549388e-02 -9.448631e-02 7.887601e-01 4.524141e-02 -5.000000e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.288650e+00 -3.506622e+01 < Energy of MO: 1 occ -8.687991e-01 -2.364142e+01 < Energy of MO: 2 occ -5.574316e-01 -1.516861e+01 < Energy of MO: 3 occ -5.573448e-01 -1.516625e+01 < Energy of MO: 4 occ -5.071018e-01 -1.379905e+01 < Energy of MO: 5 occ -4.362150e-01 -1.187011e+01 < Energy of MO: 6 occ -4.361431e-01 -1.186815e+01 < Energy of MO: 7 unocc 1.366227e-01 3.717724e+00 < Energy of MO: 8 unocc 1.571941e-01 4.277504e+00 < Energy of MO: 9 unocc 1.638770e-01 4.459357e+00 < Energy of MO: 10 unocc 1.639009e-01 4.460006e+00 < Energy of MO: 11 unocc 1.843375e-01 5.016118e+00 < Energy of MO: 12 unocc 1.934145e-01 5.263118e+00 < Energy of MO: 13 unocc 1.934512e-01 5.264117e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.230266e+01 -3.347750e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.177197e+01 5.924502e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): 3.320798e-03 5.837097e-03 -3.780710e-04 6.726242e-03 8.440627e-03 1.483642e-02 -9.609608e-04 1.709641e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 4.338808e-03 1.548906e-02 -2.501785e-03 1.627867e-02 1.102815e-02 3.936927e-02 -6.358905e-03 4.137627e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -1.018010e-03 -9.651964e-03 2.123714e-03 9.935136e-03 -2.587524e-03 -2.453285e-02 5.397944e-03 2.525260e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.562969e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.562128e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.562393e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.538543e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.519438e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.549263e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.556635e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.524701e-02 < < < ====== Optimization Logs ====== < Energy difference: -2.423514e-05 [a.u.] < Max gradient: 6.924748e-04 [a.u.] < Rms gradient: 2.430895e-04 [a.u.] < < < < ========== START: Conjugate gradient step 9 < < Number of Line search steps: 9 < < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 6.620691e-02 1.468719e-01 -4.940339e-02 3.503519e-02 7.772128e-02 -2.614315e-02 < Atom coordinates: 1 C 2.914996e+00 2.489236e-02 -1.396925e-01 1.542549e+00 1.317247e-02 -7.392211e-02 < Atom coordinates: 2 H -6.175337e-01 2.099501e+00 -1.345587e-02 -3.267848e-01 1.111008e+00 -7.120541e-03 < Atom coordinates: 3 H -7.884062e-01 -7.716374e-01 -1.694825e+00 -4.172066e-01 -4.083329e-01 -8.968630e-01 < Atom coordinates: 4 H -6.815784e-01 -7.948937e-01 1.633317e+00 -3.606758e-01 -4.206396e-01 8.643140e-01 < Atom coordinates: 5 H 3.668909e+00 9.774139e-01 -1.813410e+00 1.941503e+00 5.172252e-01 -9.596150e-01 < Atom coordinates: 6 H 3.771883e+00 9.241220e-01 1.514949e+00 1.995994e+00 4.890243e-01 8.016766e-01 < Atom coordinates: 7 H 3.588519e+00 -1.930799e+00 -1.920231e-01 1.898963e+00 -1.021735e+00 -1.016143e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.490541e+00 8.549377e-02 -9.448629e-02 7.887601e-01 4.524135e-02 -4.999999e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.490541e+00 8.549388e-02 -9.448631e-02 7.887601e-01 4.524141e-02 -5.000000e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.289448e+00 -3.508796e+01 < Energy of MO: 1 occ -8.688469e-01 -2.364272e+01 < Energy of MO: 2 occ -5.577267e-01 -1.517664e+01 < Energy of MO: 3 occ -5.576762e-01 -1.517526e+01 < Energy of MO: 4 occ -5.071688e-01 -1.380088e+01 < Energy of MO: 5 occ -4.362632e-01 -1.187142e+01 < Energy of MO: 6 occ -4.362416e-01 -1.187083e+01 < Energy of MO: 7 unocc 1.367794e-01 3.721987e+00 < Energy of MO: 8 unocc 1.572741e-01 4.279681e+00 < Energy of MO: 9 unocc 1.639841e-01 4.462271e+00 < Energy of MO: 10 unocc 1.640446e-01 4.463917e+00 < Energy of MO: 11 unocc 1.843637e-01 5.016832e+00 < Energy of MO: 12 unocc 1.935401e-01 5.266537e+00 < Energy of MO: 13 unocc 1.935849e-01 5.267755e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.230266e+01 -3.347751e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.178254e+01 5.927378e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): 2.693413e-04 3.942272e-03 -6.464267e-04 4.003988e-03 6.845974e-04 1.002026e-02 -1.643053e-03 1.017712e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 1.233399e-03 1.009271e-02 -1.623138e-03 1.029654e-02 3.134989e-03 2.565312e-02 -4.125606e-03 2.617119e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -9.640579e-04 -6.150439e-03 9.767113e-04 6.301688e-03 -2.450391e-03 -1.563286e-02 2.482553e-03 1.601730e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.564241e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.563557e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.559716e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.542823e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.534275e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.552819e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.553553e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.534788e-02 < < < ====== Optimization Logs ====== < Energy difference: -2.598149e-06 [a.u.] < Max gradient: 2.812224e-04 [a.u.] < Rms gradient: 1.384993e-04 [a.u.] < < < Geometry otimization met convergence criterion(^^b < < < ********** DONE: Geometry optimization ********** > Error in pm3::Pm3Pddg::DoSCF: SCF did not met convergence criterion. maxIterationsSCF=50 > > key value pairs: > backtrace: > ../src/molds(+0x2a18f) [0x564da6b3318f] > ../src/molds(+0x2a302) [0x564da6b33302] > ../src/molds(+0x1edc5) [0x564da6b27dc5] > ../src/molds(+0xe645d) [0x564da6bef45d] > ../src/molds(+0xe8047) [0x564da6bf1047] > ../src/molds(+0xe6900) [0x564da6bef900] > ../src/molds(+0xf332a) [0x564da6bfc32a] > ../src/molds(+0xf36a0) [0x564da6bfc6a0] > ../src/molds(+0x29292) [0x564da6b32292] > /lib/x86_64-linux-gnu/libc.so.6(__libc_start_main+0xea) [0x7fc89b2b6d0a] > ../src/molds(+0x2939a) [0x564da6b3239a] < >>>>> The MolDS finished normally! <<<<< > >>>>> The MolDS finished abnormally.............. <<<<< ------------------------------------------------ ------ Test of PM3/PDDG/BFGS ------------------ ------------------------------------------------ >>> C2H6 <<< MPI processes: 1 MKL_NUM_THREADS:1 OMP_NUM_THREADS:1 command: ../src/molds < c2h6_pm3pddg_opt_bfgs.in > temp.dat command: diff c2h6_pm3pddg_opt_bfgs.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] > Initial trust radius: 0.300000 > Max size of the optimization step: 0.300000 < < < < PM3/PDDG-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.259927e+00 -3.428464e+01 < Energy of MO: 1 occ -8.922997e-01 -2.428091e+01 < Energy of MO: 2 occ -5.710686e-01 -1.553969e+01 < Energy of MO: 3 occ -5.495756e-01 -1.495483e+01 < Energy of MO: 4 occ -4.834403e-01 -1.315518e+01 < Energy of MO: 5 occ -4.681431e-01 -1.273892e+01 < Energy of MO: 6 occ -4.113055e-01 -1.119228e+01 < Energy of MO: 7 unocc 9.040467e-02 2.460056e+00 < Energy of MO: 8 unocc 1.450769e-01 3.947774e+00 < Energy of MO: 9 unocc 1.572433e-01 4.278841e+00 < Energy of MO: 10 unocc 1.819101e-01 4.950066e+00 < Energy of MO: 11 unocc 1.930776e-01 5.253950e+00 < Energy of MO: 12 unocc 1.943505e-01 5.288589e+00 < Energy of MO: 13 unocc 2.057982e-01 5.600099e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.224512e+01 -3.332094e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.142362e+01 5.829710e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -6.283124e-02 1.128582e-01 -1.941971e-02 1.306211e-01 -1.597011e-01 2.868571e-01 -4.935998e-02 3.320058e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 1.808337e-01 2.553054e-01 -1.941971e-02 3.134626e-01 4.596334e-01 6.489217e-01 -4.935998e-02 7.967426e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -2.436649e-01 -1.424472e-01 -5.273559e-16 2.822477e-01 -6.193345e-01 -3.620646e-01 -1.340405e-15 7.174023e-01 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -3.160704e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.859411e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 1.131423e-01 < Mulliken charge(SCF): 0 3 H 1.000000e+00 9.015896e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 9.227289e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 9.979265e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 9.775077e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 1.088939e-01 < < ********** DONE: PM3/PDDG-SCF ********** < < < < ========== START: BFGS step 1 < < Lowest eigenvalue of the augmented Hessian = -0.041555 < 2nd lowest eigenvalue of the augmented Hessian = 1.000000 < 3rd lowest eigenvalue of the augmented Hessian = 1.000000 < Calculated RFO step size = 0.199742 < Trust radius is 0.300000 < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C -1.018782e-01 1.860706e-01 -5.958541e-02 -5.391159e-02 9.846434e-02 -3.153124e-02 < Atom coordinates: 1 C 3.082229e+00 -1.058610e-03 -1.291652e-01 1.631045e+00 -5.601924e-04 -6.835128e-02 < Atom coordinates: 2 H -7.262879e-01 2.157269e+00 -9.416660e-04 -3.843350e-01 1.141577e+00 -4.983082e-04 < Atom coordinates: 3 H -5.247671e-01 -9.697831e-01 -1.701785e+00 -2.776948e-01 -5.131871e-01 -9.005457e-01 < Atom coordinates: 4 H -7.135329e-01 -9.111423e-01 1.556784e+00 -3.775853e-01 -4.821557e-01 8.238148e-01 < Atom coordinates: 5 H 3.715909e+00 1.015790e+00 -1.764954e+00 1.966374e+00 5.375331e-01 -9.339735e-01 < Atom coordinates: 6 H 3.522512e+00 1.005327e+00 1.532309e+00 1.864033e+00 5.319964e-01 8.108629e-01 < Atom coordinates: 7 H 3.334183e+00 -1.994924e+00 -1.885526e-01 1.764374e+00 -1.055668e+00 -9.977773e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.479012e+00 8.404204e-02 -9.440507e-02 7.826594e-01 4.447313e-02 -4.995701e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.479015e+00 8.404448e-02 -9.440506e-02 7.826611e-01 4.447442e-02 -4.995701e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.264499e+00 -3.440905e+01 < Energy of MO: 1 occ -8.734271e-01 -2.376735e+01 < Energy of MO: 2 occ -5.712707e-01 -1.554519e+01 < Energy of MO: 3 occ -5.468360e-01 -1.488028e+01 < Energy of MO: 4 occ -4.681962e-01 -1.274037e+01 < Energy of MO: 5 occ -4.602040e-01 -1.252289e+01 < Energy of MO: 6 occ -4.367181e-01 -1.188380e+01 < Energy of MO: 7 unocc 1.170424e-01 3.184912e+00 < Energy of MO: 8 unocc 1.473531e-01 4.009715e+00 < Energy of MO: 9 unocc 1.588574e-01 4.322765e+00 < Energy of MO: 10 unocc 1.754122e-01 4.773247e+00 < Energy of MO: 11 unocc 1.845414e-01 5.021668e+00 < Energy of MO: 12 unocc 1.911855e-01 5.202465e+00 < Energy of MO: 13 unocc 2.002868e-01 5.450124e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.227649e+01 -3.340629e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.148266e+01 5.845776e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -2.680287e-02 1.247572e-01 -3.075572e-02 1.312580e-01 -6.812612e-02 3.171013e-01 -7.817326e-02 3.336247e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 1.499877e-01 2.587946e-01 -3.028432e-02 3.006461e-01 3.812307e-01 6.577903e-01 -7.697508e-02 7.641663e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -1.767905e-01 -1.340373e-01 -4.714008e-04 2.218584e-01 -4.493568e-01 -3.406890e-01 -1.198181e-03 5.639078e-01 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.991889e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.790596e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 1.087202e-01 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.922144e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.636164e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 9.525288e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 9.478827e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 1.039041e-01 < < < actual energy change = -3.136514e-02 < expected energy change = -2.077746e-02 < actual/expected energy change = 1.509575 < < ====== Optimization Logs ====== < Energy difference: -3.136514e-02 [a.u.] < Max gradient: 1.235168e-01 [a.u.] < Rms gradient: 4.246652e-02 [a.u.] < < < < ========== START: BFGS step 2 < < Lowest eigenvalue of the augmented Hessian = -0.037153 < 2nd lowest eigenvalue of the augmented Hessian = 0.422547 < 3rd lowest eigenvalue of the augmented Hessian = 1.000000 < Calculated RFO step size = 0.293261 < Trust radius is 0.300000 < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 5.051054e-02 1.725328e-01 -1.167382e-01 2.672903e-02 9.130042e-02 -6.177521e-02 < Atom coordinates: 1 C 2.873413e+00 1.743919e-02 -8.401480e-02 1.520545e+00 9.228420e-03 -4.445872e-02 < Atom coordinates: 2 H -7.315387e-01 2.146321e+00 -9.382952e-03 -3.871136e-01 1.135784e+00 -4.965244e-03 < Atom coordinates: 3 H -5.641812e-01 -9.515746e-01 -1.710459e+00 -2.985518e-01 -5.035516e-01 -9.051357e-01 < Atom coordinates: 4 H -7.217382e-01 -9.131433e-01 1.586533e+00 -3.819274e-01 -4.832146e-01 8.395573e-01 < Atom coordinates: 5 H 3.726473e+00 1.033702e+00 -1.806119e+00 1.971965e+00 5.470116e-01 -9.557568e-01 < Atom coordinates: 6 H 3.574511e+00 1.014560e+00 1.573694e+00 1.891550e+00 5.368818e-01 8.327628e-01 < Atom coordinates: 7 H 3.380919e+00 -2.032287e+00 -1.894042e-01 1.789105e+00 -1.075440e+00 -1.002284e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.458364e+00 8.585697e-02 -9.879696e-02 7.717330e-01 4.543355e-02 -5.228110e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.458365e+00 8.585960e-02 -9.879741e-02 7.717336e-01 4.543494e-02 -5.228134e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.286776e+00 -3.501524e+01 < Energy of MO: 1 occ -8.457143e-01 -2.301324e+01 < Energy of MO: 2 occ -5.741426e-01 -1.562334e+01 < Energy of MO: 3 occ -5.472186e-01 -1.489069e+01 < Energy of MO: 4 occ -4.998981e-01 -1.360303e+01 < Energy of MO: 5 occ -4.417800e-01 -1.202154e+01 < Energy of MO: 6 occ -4.223537e-01 -1.149292e+01 < Energy of MO: 7 unocc 1.375516e-01 3.743000e+00 < Energy of MO: 8 unocc 1.487751e-01 4.048409e+00 < Energy of MO: 9 unocc 1.536232e-01 4.180332e+00 < Energy of MO: 10 unocc 1.695307e-01 4.613201e+00 < Energy of MO: 11 unocc 1.784247e-01 4.855221e+00 < Energy of MO: 12 unocc 1.837007e-01 4.998790e+00 < Energy of MO: 13 unocc 1.986203e-01 5.404778e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.229451e+01 -3.345532e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.171391e+01 5.908703e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): 4.808242e-02 1.157954e-01 -1.615465e-02 1.264179e-01 1.222133e-01 2.943227e-01 -4.106103e-02 3.213222e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 1.050558e-01 2.603646e-01 -4.116888e-02 2.837628e-01 2.670253e-01 6.617809e-01 -1.046409e-01 7.212532e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -5.697341e-02 -1.445692e-01 2.501423e-02 1.573910e-01 -1.448120e-01 -3.674583e-01 6.357984e-02 4.000481e-01 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.717262e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.647840e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 1.012965e-01 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.768614e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 7.754905e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.450096e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 9.057319e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.490432e-02 < < < actual energy change = -1.802074e-02 < expected energy change = -1.857656e-02 < actual/expected energy change = 0.970080 < < ====== Optimization Logs ====== < Energy difference: -1.802074e-02 [a.u.] < Max gradient: 9.653856e-02 [a.u.] < Rms gradient: 2.687443e-02 [a.u.] < < < < ========== START: BFGS step 3 < < Lowest eigenvalue of the augmented Hessian = -0.003292 < 2nd lowest eigenvalue of the augmented Hessian = 0.495485 < 3rd lowest eigenvalue of the augmented Hessian = 1.000000 < Calculated RFO step size = 0.056675 < Trust radius is 0.300000 < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 2.408469e-02 1.720946e-01 -9.918461e-02 1.274507e-02 9.106852e-02 -5.248623e-02 < Atom coordinates: 1 C 2.899543e+00 1.772337e-02 -9.478624e-02 1.534372e+00 9.378803e-03 -5.015872e-02 < Atom coordinates: 2 H -7.267310e-01 2.133732e+00 -1.461115e-02 -3.845695e-01 1.129122e+00 -7.731887e-03 < Atom coordinates: 3 H -5.709654e-01 -9.496314e-01 -1.714051e+00 -3.021419e-01 -5.025233e-01 -9.070367e-01 < Atom coordinates: 4 H -7.153682e-01 -9.024074e-01 1.572617e+00 -3.785566e-01 -4.775334e-01 8.321932e-01 < Atom coordinates: 5 H 3.716874e+00 1.024025e+00 -1.787933e+00 1.966885e+00 5.418908e-01 -9.461336e-01 < Atom coordinates: 6 H 3.578228e+00 1.009637e+00 1.570323e+00 1.893517e+00 5.342766e-01 8.309792e-01 < Atom coordinates: 7 H 3.382703e+00 -2.017623e+00 -1.882645e-01 1.790049e+00 -1.067680e+00 -9.962528e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.458256e+00 8.580060e-02 -9.631524e-02 7.716758e-01 4.540372e-02 -5.096783e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.458257e+00 8.580323e-02 -9.631544e-02 7.716763e-01 4.540511e-02 -5.096793e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.284867e+00 -3.496330e+01 < Energy of MO: 1 occ -8.523825e-01 -2.319469e+01 < Energy of MO: 2 occ -5.724612e-01 -1.557759e+01 < Energy of MO: 3 occ -5.487359e-01 -1.493198e+01 < Energy of MO: 4 occ -4.936554e-01 -1.343315e+01 < Energy of MO: 5 occ -4.451960e-01 -1.211450e+01 < Energy of MO: 6 occ -4.285238e-01 -1.166082e+01 < Energy of MO: 7 unocc 1.373054e-01 3.736300e+00 < Energy of MO: 8 unocc 1.498948e-01 4.078878e+00 < Energy of MO: 9 unocc 1.592262e-01 4.332800e+00 < Energy of MO: 10 unocc 1.714679e-01 4.665917e+00 < Energy of MO: 11 unocc 1.750762e-01 4.764105e+00 < Energy of MO: 12 unocc 1.864207e-01 5.072807e+00 < Energy of MO: 13 unocc 1.981057e-01 5.390774e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.229673e+01 -3.346137e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.170727e+01 5.906896e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): 3.886984e-02 1.083448e-01 -1.821745e-02 1.165390e-01 9.879730e-02 2.753851e-01 -4.630414e-02 2.962126e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 9.521547e-02 2.525869e-01 -2.883057e-02 2.714725e-01 2.420136e-01 6.420119e-01 -7.328001e-02 6.900144e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -5.634563e-02 -1.442421e-01 1.061312e-02 1.552200e-01 -1.432163e-01 -3.666269e-01 2.697587e-02 3.945299e-01 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.736266e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.667007e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 1.013217e-01 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.687830e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.027834e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.660519e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 9.009811e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.514567e-02 < < < actual energy change = -2.222913e-03 < expected energy change = -1.646013e-03 < actual/expected energy change = 1.350483 < < ====== Optimization Logs ====== < Energy difference: -2.222913e-03 [a.u.] < Max gradient: 3.011362e-02 [a.u.] < Rms gradient: 1.379044e-02 [a.u.] < < < < ========== START: BFGS step 4 < < Lowest eigenvalue of the augmented Hessian = -0.003478 < 2nd lowest eigenvalue of the augmented Hessian = 0.455108 < 3rd lowest eigenvalue of the augmented Hessian = 0.826874 < Calculated RFO step size = 0.083981 < Trust radius is 0.300000 < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 1.943283e-02 1.638557e-01 -8.119892e-02 1.028341e-02 8.670869e-02 -4.296862e-02 < Atom coordinates: 1 C 2.889914e+00 2.329138e-02 -1.038870e-01 1.529276e+00 1.232526e-02 -5.497462e-02 < Atom coordinates: 2 H -7.182428e-01 2.103528e+00 -2.913622e-02 -3.800777e-01 1.113139e+00 -1.541822e-02 < Atom coordinates: 3 H -5.986181e-01 -9.375905e-01 -1.723406e+00 -3.167750e-01 -4.961515e-01 -9.119870e-01 < Atom coordinates: 4 H -7.048569e-01 -8.794604e-01 1.552582e+00 -3.729942e-01 -4.653904e-01 8.215910e-01 < Atom coordinates: 5 H 3.697510e+00 1.007146e+00 -1.758409e+00 1.956638e+00 5.329587e-01 -9.305097e-01 < Atom coordinates: 6 H 3.601687e+00 9.991186e-01 1.572652e+00 1.905931e+00 5.287108e-01 8.322115e-01 < Atom coordinates: 7 H 3.401542e+00 -1.992339e+00 -1.850880e-01 1.800018e+00 -1.054301e+00 -9.794433e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.453030e+00 8.482328e-02 -9.306410e-02 7.689104e-01 4.488655e-02 -4.924740e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.453031e+00 8.482581e-02 -9.306395e-02 7.689106e-01 4.488788e-02 -4.924732e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.290270e+00 -3.511031e+01 < Energy of MO: 1 occ -8.580032e-01 -2.334764e+01 < Energy of MO: 2 occ -5.706416e-01 -1.552807e+01 < Energy of MO: 3 occ -5.527806e-01 -1.504205e+01 < Energy of MO: 4 occ -4.965469e-01 -1.351184e+01 < Energy of MO: 5 occ -4.442286e-01 -1.208817e+01 < Energy of MO: 6 occ -4.315861e-01 -1.174415e+01 < Energy of MO: 7 unocc 1.380535e-01 3.756657e+00 < Energy of MO: 8 unocc 1.524091e-01 4.147296e+00 < Energy of MO: 9 unocc 1.625866e-01 4.424241e+00 < Energy of MO: 10 unocc 1.698114e-01 4.620841e+00 < Energy of MO: 11 unocc 1.773861e-01 4.826960e+00 < Energy of MO: 12 unocc 1.899711e-01 5.169418e+00 < Energy of MO: 13 unocc 1.973021e-01 5.368906e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.229923e+01 -3.346817e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.178571e+01 5.928241e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): 3.705868e-02 9.120237e-02 -1.443921e-02 9.949728e-02 9.419379e-02 2.318133e-01 -3.670083e-02 2.528969e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 6.307946e-02 2.297732e-01 -6.186268e-03 2.383548e-01 1.603320e-01 5.840253e-01 -1.572393e-02 6.058375e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -2.602078e-02 -1.385708e-01 -8.252946e-03 1.412341e-01 -6.613823e-02 -3.522119e-01 -2.097690e-02 3.589812e-01 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.695844e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.657374e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.885586e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.531352e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.268268e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.706650e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.843018e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.297308e-02 < < < actual energy change = -2.499199e-03 < expected energy change = -1.738839e-03 < actual/expected energy change = 1.437281 < < ====== Optimization Logs ====== < Energy difference: -2.499199e-03 [a.u.] < Max gradient: 1.802741e-02 [a.u.] < Rms gradient: 9.797423e-03 [a.u.] < < < < ========== START: BFGS step 5 < < Lowest eigenvalue of the augmented Hessian = -0.002164 < 2nd lowest eigenvalue of the augmented Hessian = 0.236908 < 3rd lowest eigenvalue of the augmented Hessian = 0.838349 < Calculated RFO step size = 0.089999 < Trust radius is 0.300000 < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 2.992020e-02 1.498069e-01 -7.553352e-02 1.583309e-02 7.927439e-02 -3.997062e-02 < Atom coordinates: 1 C 2.865820e+00 2.937736e-02 -1.093529e-01 1.516527e+00 1.554583e-02 -5.786704e-02 < Atom coordinates: 2 H -7.108875e-01 2.073279e+00 -4.579815e-02 -3.761855e-01 1.097132e+00 -2.423534e-02 < Atom coordinates: 3 H -6.336440e-01 -9.185562e-01 -1.732664e+00 -3.353100e-01 -4.860790e-01 -9.168865e-01 < Atom coordinates: 4 H -7.005035e-01 -8.590412e-01 1.542832e+00 -3.706905e-01 -4.545850e-01 8.164317e-01 < Atom coordinates: 5 H 3.680013e+00 9.923472e-01 -1.732965e+00 1.947379e+00 5.251275e-01 -9.170457e-01 < Atom coordinates: 6 H 3.629186e+00 9.851548e-01 1.576196e+00 1.920483e+00 5.213215e-01 8.340870e-01 < Atom coordinates: 7 H 3.428463e+00 -1.964818e+00 -1.786047e-01 1.814265e+00 -1.039737e+00 -9.451352e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.448051e+00 8.190956e-02 -9.299109e-02 7.662757e-01 4.334467e-02 -4.920876e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.448051e+00 8.191178e-02 -9.299093e-02 7.662757e-01 4.334585e-02 -4.920868e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.297479e+00 -3.530649e+01 < Energy of MO: 1 occ -8.613893e-01 -2.343978e+01 < Energy of MO: 2 occ -5.689867e-01 -1.548304e+01 < Energy of MO: 3 occ -5.565941e-01 -1.514582e+01 < Energy of MO: 4 occ -5.036479e-01 -1.370507e+01 < Energy of MO: 5 occ -4.409445e-01 -1.199881e+01 < Energy of MO: 6 occ -4.319315e-01 -1.175355e+01 < Energy of MO: 7 unocc 1.391189e-01 3.785649e+00 < Energy of MO: 8 unocc 1.548921e-01 4.214863e+00 < Energy of MO: 9 unocc 1.629424e-01 4.433925e+00 < Energy of MO: 10 unocc 1.673686e-01 4.554369e+00 < Energy of MO: 11 unocc 1.816904e-01 4.944088e+00 < Energy of MO: 12 unocc 1.921546e-01 5.228836e+00 < Energy of MO: 13 unocc 1.969902e-01 5.360418e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.230056e+01 -3.347179e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.187969e+01 5.953813e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): 2.950234e-02 7.389427e-02 -4.050134e-03 7.966903e-02 7.498749e-02 1.878205e-01 -1.029441e-02 2.024985e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 2.663189e-02 1.955571e-01 4.626478e-03 1.974164e-01 6.769153e-02 4.970566e-01 1.175934e-02 5.017825e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: 2.870450e-03 -1.216628e-01 -8.676611e-03 1.220056e-01 7.295958e-03 -3.092361e-01 -2.205375e-02 3.101073e-01 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.636666e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.631356e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.525431e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.432433e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.384509e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.662244e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.670203e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.005401e-02 < < < actual energy change = -1.329674e-03 < expected energy change = -1.081790e-03 < actual/expected energy change = 1.229143 < < ====== Optimization Logs ====== < Energy difference: -1.329674e-03 [a.u.] < Max gradient: 1.211386e-02 [a.u.] < Rms gradient: 6.016376e-03 [a.u.] < < < < ========== START: BFGS step 6 < < Lowest eigenvalue of the augmented Hessian = -0.000624 < 2nd lowest eigenvalue of the augmented Hessian = 0.181748 < 3rd lowest eigenvalue of the augmented Hessian = 0.827908 < Calculated RFO step size = 0.042925 < Trust radius is 0.300000 < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 3.659363e-02 1.399671e-01 -7.987846e-02 1.936451e-02 7.406742e-02 -4.226986e-02 < Atom coordinates: 1 C 2.857327e+00 3.126153e-02 -1.091114e-01 1.512033e+00 1.654289e-02 -5.773926e-02 < Atom coordinates: 2 H -7.086319e-01 2.062138e+00 -5.405714e-02 -3.749918e-01 1.091237e+00 -2.860581e-02 < Atom coordinates: 3 H -6.532244e-01 -9.060888e-01 -1.737054e+00 -3.456715e-01 -4.794815e-01 -9.192096e-01 < Atom coordinates: 4 H -7.052855e-01 -8.535068e-01 1.547704e+00 -3.732210e-01 -4.516563e-01 8.190097e-01 < Atom coordinates: 5 H 3.676248e+00 9.890793e-01 -1.727157e+00 1.945386e+00 5.233982e-01 -9.139722e-01 < Atom coordinates: 6 H 3.640338e+00 9.756695e-01 1.576302e+00 1.926384e+00 5.163021e-01 8.341428e-01 < Atom coordinates: 7 H 3.445003e+00 -1.950971e+00 -1.726375e-01 1.823017e+00 -1.032409e+00 -9.135582e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.447386e+00 7.899848e-02 -9.449261e-02 7.659235e-01 4.180420e-02 -5.000333e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.447386e+00 7.900039e-02 -9.449261e-02 7.659234e-01 4.180521e-02 -5.000333e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.299492e+00 -3.536126e+01 < Energy of MO: 1 occ -8.623985e-01 -2.346725e+01 < Energy of MO: 2 occ -5.678892e-01 -1.545318e+01 < Energy of MO: 3 occ -5.577541e-01 -1.517738e+01 < Energy of MO: 4 occ -5.068042e-01 -1.379095e+01 < Energy of MO: 5 occ -4.391161e-01 -1.194905e+01 < Energy of MO: 6 occ -4.318715e-01 -1.175192e+01 < Energy of MO: 7 unocc 1.393550e-01 3.792074e+00 < Energy of MO: 8 unocc 1.558551e-01 4.241067e+00 < Energy of MO: 9 unocc 1.626698e-01 4.426506e+00 < Energy of MO: 10 unocc 1.662721e-01 4.524530e+00 < Energy of MO: 11 unocc 1.833970e-01 4.990526e+00 < Energy of MO: 12 unocc 1.926963e-01 5.243576e+00 < Energy of MO: 13 unocc 1.966886e-01 5.352213e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.230105e+01 -3.347314e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.190480e+01 5.960647e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): 1.673798e-02 6.576640e-02 1.610804e-03 6.788206e-02 4.254372e-02 1.671616e-01 4.094256e-03 1.725390e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 1.000497e-02 1.705365e-01 1.574237e-03 1.708370e-01 2.543010e-02 4.334607e-01 4.001311e-03 4.342245e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: 6.733014e-03 -1.047701e-01 3.656711e-05 1.049863e-01 1.711362e-02 -2.662992e-01 9.294434e-05 2.668485e-01 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.613396e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.615326e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.315921e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.447083e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.401889e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.629665e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.624273e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.868392e-02 < < < actual energy change = -4.952496e-04 < expected energy change = -3.120352e-04 < actual/expected energy change = 1.587160 < < ====== Optimization Logs ====== < Energy difference: -4.952496e-04 [a.u.] < Max gradient: 1.183922e-02 [a.u.] < Rms gradient: 5.151528e-03 [a.u.] < < < < ========== START: BFGS step 7 < < Lowest eigenvalue of the augmented Hessian = -0.001114 < 2nd lowest eigenvalue of the augmented Hessian = 0.107925 < 3rd lowest eigenvalue of the augmented Hessian = 0.698604 < Calculated RFO step size = 0.084289 < Trust radius is 0.300000 < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 4.112001e-02 1.189053e-01 -8.973496e-02 2.175977e-02 6.292196e-02 -4.748570e-02 < Atom coordinates: 1 C 2.853670e+00 3.384006e-02 -1.058829e-01 1.510097e+00 1.790739e-02 -5.603082e-02 < Atom coordinates: 2 H -7.052271e-01 2.044248e+00 -7.039503e-02 -3.731901e-01 1.081769e+00 -3.725144e-02 < Atom coordinates: 3 H -6.937083e-01 -8.800436e-01 -1.746146e+00 -3.670946e-01 -4.656990e-01 -9.240208e-01 < Atom coordinates: 4 H -7.210569e-01 -8.463129e-01 1.563885e+00 -3.815669e-01 -4.478495e-01 8.275724e-01 < Atom coordinates: 5 H 3.674701e+00 9.874139e-01 -1.723293e+00 1.944568e+00 5.225169e-01 -9.119275e-01 < Atom coordinates: 6 H 3.658016e+00 9.544688e-01 1.574042e+00 1.935739e+00 5.050831e-01 8.329470e-01 < Atom coordinates: 7 H 3.480853e+00 -1.924970e+00 -1.583650e-01 1.841988e+00 -1.018650e+00 -8.380316e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.447704e+00 7.223512e-02 -9.691791e-02 7.660917e-01 3.822518e-02 -5.128675e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.447703e+00 7.223632e-02 -9.691817e-02 7.660917e-01 3.822581e-02 -5.128689e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.299870e+00 -3.537154e+01 < Energy of MO: 1 occ -8.650783e-01 -2.354017e+01 < Energy of MO: 2 occ -5.648962e-01 -1.537173e+01 < Energy of MO: 3 occ -5.589643e-01 -1.521031e+01 < Energy of MO: 4 occ -5.100207e-01 -1.387848e+01 < Energy of MO: 5 occ -4.367242e-01 -1.188397e+01 < Energy of MO: 6 occ -4.329362e-01 -1.178089e+01 < Energy of MO: 7 unocc 1.390827e-01 3.784663e+00 < Energy of MO: 8 unocc 1.572214e-01 4.278246e+00 < Energy of MO: 9 unocc 1.628014e-01 4.430086e+00 < Energy of MO: 10 unocc 1.649215e-01 4.487778e+00 < Energy of MO: 11 unocc 1.852703e-01 5.041502e+00 < Energy of MO: 12 unocc 1.935667e-01 5.267261e+00 < Energy of MO: 13 unocc 1.957928e-01 5.327836e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.230182e+01 -3.347523e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.191105e+01 5.962348e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -1.541369e-02 4.780980e-02 7.528536e-03 5.079407e-02 -3.917771e-02 1.215204e-01 1.913563e-02 1.291057e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): -2.030194e-02 1.133329e-01 -6.581807e-03 1.153249e-01 -5.160239e-02 2.880635e-01 -1.672929e-02 2.931267e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: 4.888242e-03 -6.552307e-02 1.411034e-02 6.720320e-02 1.242467e-02 -1.665431e-01 3.586492e-02 1.708135e-01 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.582189e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.588456e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.905959e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.531697e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.453811e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.591796e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.590404e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.632784e-02 < < < actual energy change = -7.687431e-04 < expected energy change = -5.570941e-04 < actual/expected energy change = 1.379916 < < ====== Optimization Logs ====== < Energy difference: -7.687431e-04 [a.u.] < Max gradient: 1.029066e-02 [a.u.] < Rms gradient: 4.923371e-03 [a.u.] < < < < ========== START: BFGS step 8 < < Lowest eigenvalue of the augmented Hessian = -0.000640 < 2nd lowest eigenvalue of the augmented Hessian = 0.081464 < 3rd lowest eigenvalue of the augmented Hessian = 0.581060 < Calculated RFO step size = 0.065397 < Trust radius is 0.300000 < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 3.605996e-02 1.033762e-01 -9.506800e-02 1.908211e-02 5.470435e-02 -5.030782e-02 < Atom coordinates: 1 C 2.859682e+00 3.589586e-02 -1.008761e-01 1.513279e+00 1.899527e-02 -5.338132e-02 < Atom coordinates: 2 H -7.031447e-01 2.033691e+00 -8.280614e-02 -3.720882e-01 1.076183e+00 -4.381912e-02 < Atom coordinates: 3 H -7.260820e-01 -8.609998e-01 -1.754162e+00 -3.842260e-01 -4.556215e-01 -9.282623e-01 < Atom coordinates: 4 H -7.363925e-01 -8.429262e-01 1.578165e+00 -3.896821e-01 -4.460573e-01 8.351289e-01 < Atom coordinates: 5 H 3.677768e+00 9.902886e-01 -1.727235e+00 1.946191e+00 5.240382e-01 -9.140132e-01 < Atom coordinates: 6 H 3.669129e+00 9.381758e-01 1.572580e+00 1.941619e+00 4.964613e-01 8.321734e-01 < Atom coordinates: 7 H 3.511348e+00 -1.909952e+00 -1.464887e-01 1.858125e+00 -1.010703e+00 -7.751849e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.448052e+00 6.730504e-02 -9.703728e-02 7.662761e-01 3.561629e-02 -5.134992e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.448052e+00 6.730571e-02 -9.703755e-02 7.662761e-01 3.561665e-02 -5.135006e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.297054e+00 -3.529492e+01 < Energy of MO: 1 occ -8.674527e-01 -2.360478e+01 < Energy of MO: 2 occ -5.619087e-01 -1.529044e+01 < Energy of MO: 3 occ -5.589446e-01 -1.520978e+01 < Energy of MO: 4 occ -5.100176e-01 -1.387840e+01 < Energy of MO: 5 occ -4.359994e-01 -1.186424e+01 < Energy of MO: 6 occ -4.344693e-01 -1.182261e+01 < Energy of MO: 7 unocc 1.382722e-01 3.762609e+00 < Energy of MO: 8 unocc 1.577435e-01 4.292455e+00 < Energy of MO: 9 unocc 1.632566e-01 4.442475e+00 < Energy of MO: 10 unocc 1.645365e-01 4.477303e+00 < Energy of MO: 11 unocc 1.855372e-01 5.048766e+00 < Energy of MO: 12 unocc 1.939120e-01 5.276657e+00 < Energy of MO: 13 unocc 1.949421e-01 5.304686e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.230226e+01 -3.347643e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.187781e+01 5.953303e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -3.551325e-02 3.119348e-02 5.318500e-03 4.756586e-02 -9.026571e-02 7.928592e-02 1.351828e-02 1.209004e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): -3.837943e-02 6.810783e-02 -9.484530e-03 7.875032e-02 -9.755079e-02 1.731129e-01 -2.410728e-02 2.001634e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: 2.866172e-03 -3.691435e-02 1.480303e-02 3.987498e-02 7.285085e-03 -9.382695e-02 3.762556e-02 1.013521e-01 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.567068e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.574031e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.617801e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.614719e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.520906e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.583412e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.597910e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.476245e-02 < < < actual energy change = -4.400268e-04 < expected energy change = -3.200113e-04 < actual/expected energy change = 1.375035 < < ====== Optimization Logs ====== < Energy difference: -4.400268e-04 [a.u.] < Max gradient: 1.108484e-02 [a.u.] < Rms gradient: 4.301842e-03 [a.u.] < < < < ========== START: BFGS step 9 < < Lowest eigenvalue of the augmented Hessian = -0.000319 < 2nd lowest eigenvalue of the augmented Hessian = 0.073679 < 3rd lowest eigenvalue of the augmented Hessian = 0.473282 < Calculated RFO step size = 0.040350 < Trust radius is 0.300000 < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 2.710328e-02 9.589648e-02 -9.561062e-02 1.434244e-02 5.074623e-02 -5.059496e-02 < Atom coordinates: 1 C 2.867218e+00 3.755316e-02 -9.672735e-02 1.517266e+00 1.987228e-02 -5.118591e-02 < Atom coordinates: 2 H -7.024696e-01 2.030279e+00 -8.988630e-02 -3.717309e-01 1.074378e+00 -4.756578e-02 < Atom coordinates: 3 H -7.459381e-01 -8.516063e-01 -1.759499e+00 -3.947334e-01 -4.506506e-01 -9.310865e-01 < Atom coordinates: 4 H -7.465844e-01 -8.422069e-01 1.585772e+00 -3.950755e-01 -4.456767e-01 8.391542e-01 < Atom coordinates: 5 H 3.681685e+00 9.949375e-01 -1.734794e+00 1.948264e+00 5.264983e-01 -9.180133e-01 < Atom coordinates: 6 H 3.675116e+00 9.305446e-01 1.574508e+00 1.944788e+00 4.924230e-01 8.331937e-01 < Atom coordinates: 7 H 3.532238e+00 -1.907849e+00 -1.396534e-01 1.869180e+00 -1.009590e+00 -7.390137e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.447532e+00 6.517451e-02 -9.571775e-02 7.660010e-01 3.448886e-02 -5.065165e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.447532e+00 6.517495e-02 -9.571788e-02 7.660010e-01 3.448910e-02 -5.065172e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.293208e+00 -3.519026e+01 < Energy of MO: 1 occ -8.686820e-01 -2.363823e+01 < Energy of MO: 2 occ -5.597360e-01 -1.523131e+01 < Energy of MO: 3 occ -5.582513e-01 -1.519091e+01 < Energy of MO: 4 occ -5.084849e-01 -1.383669e+01 < Energy of MO: 5 occ -4.365182e-01 -1.187836e+01 < Energy of MO: 6 occ -4.353309e-01 -1.184605e+01 < Energy of MO: 7 unocc 1.374229e-01 3.739497e+00 < Energy of MO: 8 unocc 1.576362e-01 4.289533e+00 < Energy of MO: 9 unocc 1.636189e-01 4.452333e+00 < Energy of MO: 10 unocc 1.646008e-01 4.479051e+00 < Energy of MO: 11 unocc 1.849346e-01 5.032366e+00 < Energy of MO: 12 unocc 1.936462e-01 5.269423e+00 < Energy of MO: 13 unocc 1.944621e-01 5.291627e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.230247e+01 -3.347700e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.183052e+01 5.940434e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -3.451990e-02 1.981613e-02 -5.051506e-05 3.980333e-02 -8.774084e-02 5.036760e-02 -1.283965e-04 1.011700e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): -4.040300e-02 4.436722e-02 -7.196416e-03 6.043709e-02 -1.026942e-01 1.127703e-01 -1.829147e-02 1.536158e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: 5.883104e-03 -2.455109e-02 7.145901e-03 2.623797e-02 1.495336e-02 -6.240266e-02 1.816307e-02 6.669027e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.561188e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.571092e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.483307e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.654367e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.578339e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.591336e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.614174e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.401277e-02 < < < actual energy change = -2.107817e-04 < expected energy change = -1.595973e-04 < actual/expected energy change = 1.320710 < < ====== Optimization Logs ====== < Energy difference: -2.107817e-04 [a.u.] < Max gradient: 8.945952e-03 [a.u.] < Rms gradient: 3.004880e-03 [a.u.] < < < < ========== START: BFGS step 10 < < Lowest eigenvalue of the augmented Hessian = -0.000117 < 2nd lowest eigenvalue of the augmented Hessian = 0.074850 < 3rd lowest eigenvalue of the augmented Hessian = 0.382434 < Calculated RFO step size = 0.018772 < Trust radius is 0.300000 < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 2.068135e-02 9.468658e-02 -9.391832e-02 1.094410e-02 5.010598e-02 -4.969944e-02 < Atom coordinates: 1 C 2.871406e+00 3.817904e-02 -9.556088e-02 1.519483e+00 2.020348e-02 -5.056864e-02 < Atom coordinates: 2 H -7.029111e-01 2.031096e+00 -9.235782e-02 -3.719645e-01 1.074809e+00 -4.887365e-02 < Atom coordinates: 3 H -7.538258e-01 -8.496027e-01 -1.761431e+00 -3.989074e-01 -4.495904e-01 -9.321091e-01 < Atom coordinates: 4 H -7.504049e-01 -8.423871e-01 1.586551e+00 -3.970972e-01 -4.457720e-01 8.395665e-01 < Atom coordinates: 5 H 3.683091e+00 9.979163e-01 -1.740202e+00 1.949008e+00 5.280746e-01 -9.208750e-01 < Atom coordinates: 6 H 3.677838e+00 9.300905e-01 1.578704e+00 1.946228e+00 4.921827e-01 8.354139e-01 < Atom coordinates: 7 H 3.542492e+00 -1.912429e+00 -1.376752e-01 1.874606e+00 -1.012014e+00 -7.285460e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.446715e+00 6.496080e-02 -9.467168e-02 7.655684e-01 3.437578e-02 -5.009809e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.446715e+00 6.496123e-02 -9.467170e-02 7.655683e-01 3.437600e-02 -5.009810e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.290562e+00 -3.511826e+01 < Energy of MO: 1 occ -8.688753e-01 -2.364349e+01 < Energy of MO: 2 occ -5.586223e-01 -1.520101e+01 < Energy of MO: 3 occ -5.577097e-01 -1.517617e+01 < Energy of MO: 4 occ -5.071745e-01 -1.380103e+01 < Energy of MO: 5 occ -4.369406e-01 -1.188985e+01 < Energy of MO: 6 occ -4.357386e-01 -1.185714e+01 < Energy of MO: 7 unocc 1.369320e-01 3.726139e+00 < Energy of MO: 8 unocc 1.573426e-01 4.281543e+00 < Energy of MO: 9 unocc 1.638798e-01 4.459432e+00 < Energy of MO: 10 unocc 1.645675e-01 4.478145e+00 < Energy of MO: 11 unocc 1.843091e-01 5.015346e+00 < Energy of MO: 12 unocc 1.934167e-01 5.263180e+00 < Energy of MO: 13 unocc 1.941210e-01 5.282344e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.230255e+01 -3.347721e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.179718e+01 5.931362e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -2.148940e-02 1.520839e-02 -2.853409e-03 2.648077e-02 -5.462061e-02 3.865588e-02 -7.252643e-03 6.730742e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): -3.211605e-02 3.851939e-02 -3.929090e-03 5.030529e-02 -8.163088e-02 9.790653e-02 -9.986753e-03 1.278633e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: 1.062666e-02 -2.331100e-02 1.075682e-03 2.564148e-02 2.701027e-02 -5.925065e-02 2.734111e-03 6.517415e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.559740e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.573375e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.463355e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.649813e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.607069e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.603292e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.619648e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.387971e-02 < < < actual energy change = -7.789505e-05 < expected energy change = -5.837057e-05 < actual/expected energy change = 1.334492 < < ====== Optimization Logs ====== < Energy difference: -7.789505e-05 [a.u.] < Max gradient: 3.914513e-03 [a.u.] < Rms gradient: 1.806713e-03 [a.u.] < < < < ========== START: BFGS step 11 < < Lowest eigenvalue of the augmented Hessian = -0.000045 < 2nd lowest eigenvalue of the augmented Hessian = 0.076116 < 3rd lowest eigenvalue of the augmented Hessian = 0.309755 < Calculated RFO step size = 0.010569 < Trust radius is 0.300000 < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 1.816088e-02 9.542341e-02 -9.244120e-02 9.610324e-03 5.049589e-02 -4.891778e-02 < Atom coordinates: 1 C 2.872998e+00 3.786914e-02 -9.609028e-02 1.520325e+00 2.003949e-02 -5.084879e-02 < Atom coordinates: 2 H -7.038265e-01 2.032729e+00 -9.309600e-02 -3.724490e-01 1.075674e+00 -4.926428e-02 < Atom coordinates: 3 H -7.569725e-01 -8.496764e-01 -1.761623e+00 -4.005726e-01 -4.496294e-01 -9.322109e-01 < Atom coordinates: 4 H -7.515598e-01 -8.424303e-01 1.584795e+00 -3.977083e-01 -4.457949e-01 8.386375e-01 < Atom coordinates: 5 H 3.682260e+00 9.989698e-01 -1.742805e+00 1.948568e+00 5.286320e-01 -9.222526e-01 < Atom coordinates: 6 H 3.679281e+00 9.316281e-01 1.582829e+00 1.946991e+00 4.929964e-01 8.375973e-01 < Atom coordinates: 7 H 3.548027e+00 -1.916964e+00 -1.374595e-01 1.877535e+00 -1.014413e+00 -7.274043e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.446375e+00 6.511703e-02 -9.432489e-02 7.653886e-01 3.445845e-02 -4.991458e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.446375e+00 6.511747e-02 -9.432487e-02 7.653885e-01 3.445868e-02 -4.991457e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.289235e+00 -3.508216e+01 < Energy of MO: 1 occ -8.687101e-01 -2.363899e+01 < Energy of MO: 2 occ -5.580299e-01 -1.518489e+01 < Energy of MO: 3 occ -5.575079e-01 -1.517068e+01 < Energy of MO: 4 occ -5.066082e-01 -1.378562e+01 < Energy of MO: 5 occ -4.369574e-01 -1.189031e+01 < Energy of MO: 6 occ -4.359078e-01 -1.186175e+01 < Energy of MO: 7 unocc 1.367227e-01 3.720444e+00 < Energy of MO: 8 unocc 1.571394e-01 4.276014e+00 < Energy of MO: 9 unocc 1.640182e-01 4.463199e+00 < Energy of MO: 10 unocc 1.643550e-01 4.472362e+00 < Energy of MO: 11 unocc 1.840164e-01 5.007380e+00 < Energy of MO: 12 unocc 1.933502e-01 5.261369e+00 < Energy of MO: 13 unocc 1.938362e-01 5.274594e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.230258e+01 -3.347730e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.177998e+01 5.926680e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -9.090238e-03 1.384937e-02 -2.926797e-03 1.682271e-02 -2.310508e-02 3.520159e-02 -7.439178e-03 4.275908e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): -2.168884e-02 3.806691e-02 -1.990107e-03 4.385722e-02 -5.512754e-02 9.675646e-02 -5.058350e-03 1.114740e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: 1.259860e-02 -2.421754e-02 -9.366896e-04 2.731468e-02 3.202246e-02 -6.155487e-02 -2.380828e-03 6.942699e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.559730e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.574412e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.475591e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.629275e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.613154e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.611488e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.615692e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.396216e-02 < < < actual energy change = -3.013499e-05 < expected energy change = -2.239544e-05 < actual/expected energy change = 1.345586 < < ====== Optimization Logs ====== < Energy difference: -3.013499e-05 [a.u.] < Max gradient: 2.348107e-03 [a.u.] < Rms gradient: 1.224477e-03 [a.u.] < < < < ========== START: BFGS step 12 < < Lowest eigenvalue of the augmented Hessian = -0.000022 < 2nd lowest eigenvalue of the augmented Hessian = 0.075118 < 3rd lowest eigenvalue of the augmented Hessian = 0.260063 < Calculated RFO step size = 0.007479 < Trust radius is 0.300000 < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 1.839266e-02 9.631549e-02 -9.176618e-02 9.732976e-03 5.096796e-02 -4.856057e-02 < Atom coordinates: 1 C 2.873627e+00 3.690619e-02 -9.696523e-02 1.520658e+00 1.952992e-02 -5.131179e-02 < Atom coordinates: 2 H -7.048107e-01 2.034009e+00 -9.344528e-02 -3.729697e-01 1.076351e+00 -4.944911e-02 < Atom coordinates: 3 H -7.590835e-01 -8.495590e-01 -1.761138e+00 -4.016897e-01 -4.495673e-01 -9.319542e-01 < Atom coordinates: 4 H -7.523562e-01 -8.422510e-01 1.582819e+00 -3.981297e-01 -4.457000e-01 8.375918e-01 < Atom coordinates: 5 H 3.680303e+00 9.989028e-01 -1.743835e+00 1.947532e+00 5.285966e-01 -9.227976e-01 < Atom coordinates: 6 H 3.679957e+00 9.327286e-01 1.585819e+00 1.947349e+00 4.935787e-01 8.391794e-01 < Atom coordinates: 7 H 3.552338e+00 -1.919502e+00 -1.373789e-01 1.879816e+00 -1.015757e+00 -7.269779e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.446690e+00 6.509109e-02 -9.439804e-02 7.655554e-01 3.444472e-02 -4.995329e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.446690e+00 6.509153e-02 -9.439803e-02 7.655553e-01 3.444495e-02 -4.995329e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.288715e+00 -3.506801e+01 < Energy of MO: 1 occ -8.685434e-01 -2.363446e+01 < Energy of MO: 2 occ -5.577130e-01 -1.517627e+01 < Energy of MO: 3 occ -5.574512e-01 -1.516914e+01 < Energy of MO: 4 occ -5.065778e-01 -1.378479e+01 < Energy of MO: 5 occ -4.368090e-01 -1.188627e+01 < Energy of MO: 6 occ -4.358907e-01 -1.186128e+01 < Energy of MO: 7 unocc 1.366528e-01 3.718543e+00 < Energy of MO: 8 unocc 1.570582e-01 4.273804e+00 < Energy of MO: 9 unocc 1.640452e-01 4.463934e+00 < Energy of MO: 10 unocc 1.640953e-01 4.465295e+00 < Energy of MO: 11 unocc 1.839992e-01 5.006914e+00 < Energy of MO: 12 unocc 1.933011e-01 5.260033e+00 < Energy of MO: 13 unocc 1.936848e-01 5.270473e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.230260e+01 -3.347734e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.177290e+01 5.924756e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -1.344885e-03 1.344841e-02 -1.840038e-03 1.364017e-02 -3.418357e-03 3.418245e-02 -4.676911e-03 3.466985e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): -1.211475e-02 3.751546e-02 -1.327848e-03 3.944541e-02 -3.079263e-02 9.535482e-02 -3.375053e-03 1.002603e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: 1.076987e-02 -2.406705e-02 -5.121904e-04 2.637187e-02 2.737427e-02 -6.117236e-02 -1.301858e-03 6.703062e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.560402e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.572648e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.486787e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.606767e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.605456e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.614289e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.607916e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.409292e-02 < < < actual energy change = -1.590690e-05 < expected energy change = -1.084130e-05 < actual/expected energy change = 1.467251 < < ====== Optimization Logs ====== < Energy difference: -1.590690e-05 [a.u.] < Max gradient: 2.466850e-03 [a.u.] < Rms gradient: 9.633209e-04 [a.u.] < < < < ========== START: BFGS step 13 < < Lowest eigenvalue of the augmented Hessian = -0.000022 < 2nd lowest eigenvalue of the augmented Hessian = 0.070972 < 3rd lowest eigenvalue of the augmented Hessian = 0.206116 < Calculated RFO step size = 0.009318 < Trust radius is 0.300000 < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 2.027780e-02 9.740936e-02 -9.150669e-02 1.073055e-02 5.154681e-02 -4.842325e-02 < Atom coordinates: 1 C 2.874483e+00 3.502517e-02 -9.788201e-02 1.521111e+00 1.853452e-02 -5.179693e-02 < Atom coordinates: 2 H -7.059844e-01 2.035252e+00 -9.382872e-02 -3.735908e-01 1.077009e+00 -4.965202e-02 < Atom coordinates: 3 H -7.618983e-01 -8.487108e-01 -1.760050e+00 -4.031792e-01 -4.491184e-01 -9.313786e-01 < Atom coordinates: 4 H -7.538729e-01 -8.418977e-01 1.580434e+00 -3.989323e-01 -4.455131e-01 8.363299e-01 < Atom coordinates: 5 H 3.677119e+00 9.982327e-01 -1.744581e+00 1.945848e+00 5.282420e-01 -9.231927e-01 < Atom coordinates: 6 H 3.679962e+00 9.331876e-01 1.588448e+00 1.947352e+00 4.938216e-01 8.405702e-01 < Atom coordinates: 7 H 3.558282e+00 -1.920949e+00 -1.369231e-01 1.882961e+00 -1.016523e+00 -7.245657e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.447693e+00 6.480306e-02 -9.463856e-02 7.660861e-01 3.429230e-02 -5.008057e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.447693e+00 6.480347e-02 -9.463858e-02 7.660860e-01 3.429252e-02 -5.008058e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.288464e+00 -3.506118e+01 < Energy of MO: 1 occ -8.684517e-01 -2.363196e+01 < Energy of MO: 2 occ -5.575810e-01 -1.517267e+01 < Energy of MO: 3 occ -5.572872e-01 -1.516468e+01 < Energy of MO: 4 occ -5.068072e-01 -1.379104e+01 < Energy of MO: 5 occ -4.365967e-01 -1.188050e+01 < Energy of MO: 6 occ -4.357839e-01 -1.185838e+01 < Energy of MO: 7 unocc 1.366178e-01 3.717588e+00 < Energy of MO: 8 unocc 1.570461e-01 4.273476e+00 < Energy of MO: 9 unocc 1.637883e-01 4.456943e+00 < Energy of MO: 10 unocc 1.640306e-01 4.463535e+00 < Energy of MO: 11 unocc 1.841284e-01 5.010430e+00 < Energy of MO: 12 unocc 1.932001e-01 5.257286e+00 < Energy of MO: 13 unocc 1.936279e-01 5.268926e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.230261e+01 -3.347738e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.176925e+01 5.923761e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): 4.637727e-03 1.303836e-02 -2.940797e-04 1.384174e-02 1.178793e-02 3.314021e-02 -7.474762e-04 3.518220e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): -3.124079e-04 3.543399e-02 -1.177584e-03 3.545493e-02 -7.940619e-04 9.006424e-02 -2.993122e-03 9.011746e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: 4.950135e-03 -2.239563e-02 8.835047e-04 2.295319e-02 1.258199e-02 -5.692403e-02 2.245645e-03 5.834119e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.561965e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.567895e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.496712e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.576992e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.585903e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.612917e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.596445e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.429624e-02 < < < actual energy change = -1.578546e-05 < expected energy change = -1.081302e-05 < actual/expected energy change = 1.459857 < < ====== Optimization Logs ====== < Energy difference: -1.578546e-05 [a.u.] < Max gradient: 2.510158e-03 [a.u.] < Rms gradient: 8.512001e-04 [a.u.] < < < < ========== START: BFGS step 14 < < Lowest eigenvalue of the augmented Hessian = -0.000021 < 2nd lowest eigenvalue of the augmented Hessian = 0.062882 < 3rd lowest eigenvalue of the augmented Hessian = 0.164596 < Calculated RFO step size = 0.011127 < Trust radius is 0.300000 < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 2.305705e-02 9.868625e-02 -9.161520e-02 1.220127e-02 5.222252e-02 -4.848067e-02 < Atom coordinates: 1 C 2.875823e+00 3.231661e-02 -9.838825e-02 1.521820e+00 1.710121e-02 -5.206482e-02 < Atom coordinates: 2 H -7.069121e-01 2.036280e+00 -9.413044e-02 -3.740818e-01 1.077553e+00 -4.981168e-02 < Atom coordinates: 3 H -7.650623e-01 -8.470835e-01 -1.758317e+00 -4.048535e-01 -4.482573e-01 -9.304611e-01 < Atom coordinates: 4 H -7.562135e-01 -8.414897e-01 1.577932e+00 -4.001709e-01 -4.452972e-01 8.350054e-01 < Atom coordinates: 5 H 3.673257e+00 9.971943e-01 -1.745306e+00 1.943804e+00 5.276925e-01 -9.235760e-01 < Atom coordinates: 6 H 3.678773e+00 9.326691e-01 1.589915e+00 1.946723e+00 4.935472e-01 8.413470e-01 < Atom coordinates: 7 H 3.565645e+00 -1.921024e+00 -1.359811e-01 1.886858e+00 -1.016562e+00 -7.195810e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.449200e+00 6.427919e-02 -9.486350e-02 7.668838e-01 3.401508e-02 -5.019960e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.449201e+00 6.427954e-02 -9.486354e-02 7.668839e-01 3.401527e-02 -5.019963e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.288445e+00 -3.506066e+01 < Energy of MO: 1 occ -8.685335e-01 -2.363419e+01 < Energy of MO: 2 occ -5.575749e-01 -1.517251e+01 < Energy of MO: 3 occ -5.570860e-01 -1.515920e+01 < Energy of MO: 4 occ -5.071503e-01 -1.380037e+01 < Energy of MO: 5 occ -4.364012e-01 -1.187518e+01 < Energy of MO: 6 occ -4.356919e-01 -1.185588e+01 < Energy of MO: 7 unocc 1.365995e-01 3.717090e+00 < Energy of MO: 8 unocc 1.571082e-01 4.275166e+00 < Energy of MO: 9 unocc 1.635773e-01 4.451199e+00 < Energy of MO: 10 unocc 1.639795e-01 4.462144e+00 < Energy of MO: 11 unocc 1.843315e-01 5.015955e+00 < Energy of MO: 12 unocc 1.931387e-01 5.255613e+00 < Energy of MO: 13 unocc 1.936136e-01 5.268536e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.230263e+01 -3.347742e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.176880e+01 5.923639e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): 8.039159e-03 1.238253e-02 8.854065e-04 1.478983e-02 2.043351e-02 3.147327e-02 2.250479e-03 3.759201e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 1.183700e-02 3.173820e-02 -1.303426e-03 3.389878e-02 3.008665e-02 8.067049e-02 -3.312979e-03 8.616211e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -3.797837e-03 -1.935567e-02 2.188832e-03 1.984582e-02 -9.653140e-03 -4.919722e-02 5.563458e-03 5.044305e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.564262e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.561152e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.506856e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.543959e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.557140e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.606125e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.583428e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.456636e-02 < < < actual energy change = -1.521316e-05 < expected energy change = -1.049904e-05 < actual/expected energy change = 1.449004 < < ====== Optimization Logs ====== < Energy difference: -1.521316e-05 [a.u.] < Max gradient: 2.162986e-03 [a.u.] < Rms gradient: 8.142333e-04 [a.u.] < < < < ========== START: BFGS step 15 < < Lowest eigenvalue of the augmented Hessian = -0.000018 < 2nd lowest eigenvalue of the augmented Hessian = 0.054876 < 3rd lowest eigenvalue of the augmented Hessian = 0.142142 < Calculated RFO step size = 0.011244 < Trust radius is 0.300000 < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 2.541890e-02 1.000249e-01 -9.191638e-02 1.345110e-02 5.293088e-02 -4.864005e-02 < Atom coordinates: 1 C 2.877309e+00 2.935034e-02 -9.821241e-02 1.522606e+00 1.553153e-02 -5.197177e-02 < Atom coordinates: 2 H -7.070192e-01 2.036972e+00 -9.415494e-02 -3.741385e-01 1.077919e+00 -4.982465e-02 < Atom coordinates: 3 H -7.676029e-01 -8.451159e-01 -1.756160e+00 -4.061979e-01 -4.472161e-01 -9.293201e-01 < Atom coordinates: 4 H -7.588543e-01 -8.411854e-01 1.575698e+00 -4.015684e-01 -4.451361e-01 8.338237e-01 < Atom coordinates: 5 H 3.669689e+00 9.961539e-01 -1.746053e+00 1.941916e+00 5.271419e-01 -9.239716e-01 < Atom coordinates: 6 H 3.676318e+00 9.313469e-01 1.589683e+00 1.945424e+00 4.928476e-01 8.412241e-01 < Atom coordinates: 7 H 3.573109e+00 -1.919997e+00 -1.347746e-01 1.890808e+00 -1.016019e+00 -7.131964e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.450608e+00 6.368360e-02 -9.490937e-02 7.676287e-01 3.369991e-02 -5.022387e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.450608e+00 6.368389e-02 -9.490942e-02 7.676289e-01 3.370006e-02 -5.022390e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.288603e+00 -3.506495e+01 < Energy of MO: 1 occ -8.688027e-01 -2.364151e+01 < Energy of MO: 2 occ -5.575580e-01 -1.517205e+01 < Energy of MO: 3 occ -5.570214e-01 -1.515745e+01 < Energy of MO: 4 occ -5.074289e-01 -1.380795e+01 < Energy of MO: 5 occ -4.362733e-01 -1.187170e+01 < Energy of MO: 6 occ -4.357316e-01 -1.185696e+01 < Energy of MO: 7 unocc 1.365898e-01 3.716827e+00 < Energy of MO: 8 unocc 1.572252e-01 4.278349e+00 < Energy of MO: 9 unocc 1.635549e-01 4.450592e+00 < Energy of MO: 10 unocc 1.639305e-01 4.460812e+00 < Energy of MO: 11 unocc 1.845104e-01 5.020823e+00 < Energy of MO: 12 unocc 1.931980e-01 5.257228e+00 < Energy of MO: 13 unocc 1.935881e-01 5.267841e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.230264e+01 -3.347746e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.177103e+01 5.924245e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): 8.861243e-03 1.137228e-02 1.042985e-03 1.445469e-02 2.252304e-02 2.890545e-02 2.651004e-03 3.674017e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 2.082769e-02 2.727180e-02 -1.411998e-03 3.434440e-02 5.293871e-02 6.931803e-02 -3.588943e-03 8.729477e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -1.196644e-02 -1.589953e-02 2.454983e-03 2.005038e-02 -3.041567e-02 -4.041257e-02 6.239947e-03 5.096299e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.566361e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.554987e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.519701e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.515674e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.527175e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.594102e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.571350e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.485475e-02 < < < actual energy change = -1.272556e-05 < expected energy change = -9.130683e-06 < actual/expected energy change = 1.393714 < < ====== Optimization Logs ====== < Energy difference: -1.272556e-05 [a.u.] < Max gradient: 1.710260e-03 [a.u.] < Rms gradient: 7.745775e-04 [a.u.] < < < < ========== START: BFGS step 16 < < Lowest eigenvalue of the augmented Hessian = -0.000011 < 2nd lowest eigenvalue of the augmented Hessian = 0.052172 < 3rd lowest eigenvalue of the augmented Hessian = 0.132414 < Calculated RFO step size = 0.007703 < Trust radius is 0.300000 < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 2.597718e-02 1.009636e-01 -9.214918e-02 1.374653e-02 5.342764e-02 -4.876324e-02 < Atom coordinates: 1 C 2.878008e+00 2.733618e-02 -9.756361e-02 1.522976e+00 1.446568e-02 -5.162844e-02 < Atom coordinates: 2 H -7.060612e-01 2.037328e+00 -9.385670e-02 -3.736315e-01 1.078107e+00 -4.966682e-02 < Atom coordinates: 3 H -7.684339e-01 -8.437708e-01 -1.754442e+00 -4.066377e-01 -4.465043e-01 -9.284105e-01 < Atom coordinates: 4 H -7.605936e-01 -8.411240e-01 1.574394e+00 -4.024888e-01 -4.451037e-01 8.331335e-01 < Atom coordinates: 5 H 3.667722e+00 9.955747e-01 -1.746534e+00 1.940875e+00 5.268354e-01 -9.242262e-01 < Atom coordinates: 6 H 3.673682e+00 9.301093e-01 1.588172e+00 1.944029e+00 4.921926e-01 8.404245e-01 < Atom coordinates: 7 H 3.578067e+00 -1.918867e+00 -1.339114e-01 1.893431e+00 -1.015421e+00 -7.086284e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.451068e+00 6.329009e-02 -9.475715e-02 7.678724e-01 3.349167e-02 -5.014332e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.451069e+00 6.329034e-02 -9.475718e-02 7.678725e-01 3.349181e-02 -5.014334e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.288808e+00 -3.507054e+01 < Energy of MO: 1 occ -8.691054e-01 -2.364975e+01 < Energy of MO: 2 occ -5.575238e-01 -1.517111e+01 < Energy of MO: 3 occ -5.571049e-01 -1.515972e+01 < Energy of MO: 4 occ -5.075011e-01 -1.380992e+01 < Energy of MO: 5 occ -4.362409e-01 -1.187081e+01 < Energy of MO: 6 occ -4.359060e-01 -1.186170e+01 < Energy of MO: 7 unocc 1.365900e-01 3.716832e+00 < Energy of MO: 8 unocc 1.573313e-01 4.281237e+00 < Energy of MO: 9 unocc 1.637004e-01 4.454549e+00 < Energy of MO: 10 unocc 1.639150e-01 4.460391e+00 < Energy of MO: 11 unocc 1.845758e-01 5.022603e+00 < Energy of MO: 12 unocc 1.933400e-01 5.261090e+00 < Energy of MO: 13 unocc 1.935517e-01 5.266851e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.230265e+01 -3.347748e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.177412e+01 5.925088e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): 8.051598e-03 1.020517e-02 2.702631e-04 1.300180e-02 2.046512e-02 2.593895e-02 6.869403e-04 3.304728e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 2.268947e-02 2.382122e-02 -1.301405e-03 3.292349e-02 5.767090e-02 6.054751e-02 -3.307843e-03 8.368318e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -1.463788e-02 -1.361605e-02 1.571668e-03 2.005329e-02 -3.720578e-02 -3.460855e-02 3.994783e-03 5.097038e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.566814e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.552716e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.533192e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.503210e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.510045e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.581014e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.563133e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.504705e-02 < < < actual energy change = -7.530672e-06 < expected energy change = -5.539577e-06 < actual/expected energy change = 1.359431 < < ====== Optimization Logs ====== < Energy difference: -7.530672e-06 [a.u.] < Max gradient: 1.492191e-03 [a.u.] < Rms gradient: 6.115859e-04 [a.u.] < < < < ========== START: BFGS step 17 < < Lowest eigenvalue of the augmented Hessian = -0.000005 < 2nd lowest eigenvalue of the augmented Hessian = 0.053109 < 3rd lowest eigenvalue of the augmented Hessian = 0.127049 < Calculated RFO step size = 0.004389 < Trust radius is 0.300000 < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 2.512128e-02 1.013624e-01 -9.222003e-02 1.329361e-02 5.363867e-02 -4.880074e-02 < Atom coordinates: 1 C 2.877698e+00 2.643310e-02 -9.699638e-02 1.522812e+00 1.398779e-02 -5.132827e-02 < Atom coordinates: 2 H -7.045646e-01 2.037676e+00 -9.345883e-02 -3.728395e-01 1.078292e+00 -4.945628e-02 < Atom coordinates: 3 H -7.680642e-01 -8.432954e-01 -1.753561e+00 -4.064421e-01 -4.462527e-01 -9.279444e-01 < Atom coordinates: 4 H -7.612070e-01 -8.412351e-01 1.573912e+00 -4.028134e-01 -4.451624e-01 8.328781e-01 < Atom coordinates: 5 H 3.667046e+00 9.954087e-01 -1.746600e+00 1.940517e+00 5.267476e-01 -9.242608e-01 < Atom coordinates: 6 H 3.671828e+00 9.295828e-01 1.586638e+00 1.943048e+00 4.919140e-01 8.396124e-01 < Atom coordinates: 7 H 3.580510e+00 -1.918383e+00 -1.336038e-01 1.894724e+00 -1.015165e+00 -7.070007e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.450642e+00 6.310556e-02 -9.457552e-02 7.676466e-01 3.339403e-02 -5.004721e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.450642e+00 6.310579e-02 -9.457553e-02 7.676467e-01 3.339415e-02 -5.004721e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.288949e+00 -3.507435e+01 < Energy of MO: 1 occ -8.692860e-01 -2.365466e+01 < Energy of MO: 2 occ -5.574998e-01 -1.517046e+01 < Energy of MO: 3 occ -5.572225e-01 -1.516292e+01 < Energy of MO: 4 occ -5.074411e-01 -1.380829e+01 < Energy of MO: 5 occ -4.362582e-01 -1.187128e+01 < Energy of MO: 6 occ -4.360813e-01 -1.186647e+01 < Energy of MO: 7 unocc 1.365980e-01 3.717050e+00 < Energy of MO: 8 unocc 1.573843e-01 4.282679e+00 < Energy of MO: 9 unocc 1.638556e-01 4.458775e+00 < Energy of MO: 10 unocc 1.639296e-01 4.460788e+00 < Energy of MO: 11 unocc 1.845579e-01 5.022117e+00 < Energy of MO: 12 unocc 1.934579e-01 5.264300e+00 < Energy of MO: 13 unocc 1.935260e-01 5.266153e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.230265e+01 -3.347749e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.177630e+01 5.925681e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): 7.031893e-03 9.083593e-03 -5.300914e-04 1.149957e-02 1.787329e-02 2.308820e-02 -1.347358e-03 2.922900e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 1.919406e-02 2.162884e-02 -1.047762e-03 2.893642e-02 4.878645e-02 5.497505e-02 -2.663145e-03 7.354907e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -1.216217e-02 -1.254525e-02 5.176704e-04 1.748055e-02 -3.091315e-02 -3.188685e-02 1.315787e-03 4.443113e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.565679e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.553929e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.544440e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.503848e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.507084e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.570201e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.557584e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.512923e-02 < < < actual energy change = -3.787475e-06 < expected energy change = -2.735251e-06 < actual/expected energy change = 1.384690 < < ====== Optimization Logs ====== < Energy difference: -3.787475e-06 [a.u.] < Max gradient: 1.182928e-03 [a.u.] < Rms gradient: 3.801578e-04 [a.u.] < < < < ========== START: BFGS step 18 < < Lowest eigenvalue of the augmented Hessian = -0.000003 < 2nd lowest eigenvalue of the augmented Hessian = 0.053532 < 3rd lowest eigenvalue of the augmented Hessian = 0.120284 < Calculated RFO step size = 0.003518 < Trust radius is 0.300000 < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 2.379870e-02 1.014000e-01 -9.220333e-02 1.259373e-02 5.365859e-02 -4.879190e-02 < Atom coordinates: 1 C 2.876777e+00 2.597255e-02 -9.669763e-02 1.522325e+00 1.374408e-02 -5.117018e-02 < Atom coordinates: 2 H -7.028473e-01 2.038274e+00 -9.310674e-02 -3.719308e-01 1.078608e+00 -4.926997e-02 < Atom coordinates: 3 H -7.674367e-01 -8.432737e-01 -1.753277e+00 -4.061100e-01 -4.462412e-01 -9.277943e-01 < Atom coordinates: 4 H -7.612976e-01 -8.414137e-01 1.573817e+00 -4.028613e-01 -4.452570e-01 8.328282e-01 < Atom coordinates: 5 H 3.666664e+00 9.953591e-01 -1.746321e+00 1.940315e+00 5.267214e-01 -9.241135e-01 < Atom coordinates: 6 H 3.670604e+00 9.296359e-01 1.585520e+00 1.942400e+00 4.919421e-01 8.390211e-01 < Atom coordinates: 7 H 3.582105e+00 -1.918405e+00 -1.336215e-01 1.895568e+00 -1.015176e+00 -7.070946e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.449821e+00 6.295082e-02 -9.446009e-02 7.672122e-01 3.331214e-02 -4.998613e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.449821e+00 6.295103e-02 -9.446009e-02 7.672122e-01 3.331225e-02 -4.998612e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.289023e+00 -3.507639e+01 < Energy of MO: 1 occ -8.693445e-01 -2.365626e+01 < Energy of MO: 2 occ -5.574976e-01 -1.517040e+01 < Energy of MO: 3 occ -5.573083e-01 -1.516525e+01 < Energy of MO: 4 occ -5.073630e-01 -1.380616e+01 < Energy of MO: 5 occ -4.362798e-01 -1.187187e+01 < Energy of MO: 6 occ -4.361895e-01 -1.186942e+01 < Energy of MO: 7 unocc 1.366099e-01 3.717374e+00 < Energy of MO: 8 unocc 1.573974e-01 4.283035e+00 < Energy of MO: 9 unocc 1.639165e-01 4.460432e+00 < Energy of MO: 10 unocc 1.639839e-01 4.462265e+00 < Energy of MO: 11 unocc 1.845198e-01 5.021080e+00 < Energy of MO: 12 unocc 1.934956e-01 5.265326e+00 < Energy of MO: 13 unocc 1.935410e-01 5.266560e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.230265e+01 -3.347750e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.177745e+01 5.925994e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): 5.946456e-03 7.901677e-03 -9.138588e-04 9.931363e-03 1.511439e-02 2.008406e-02 -2.322798e-03 2.524301e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 1.334472e-02 1.954893e-02 -7.617151e-04 2.368170e-02 3.391891e-02 4.968844e-02 -1.936087e-03 6.019288e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -7.398269e-03 -1.164726e-02 -1.521436e-04 1.379913e-02 -1.880453e-02 -2.960438e-02 -3.867106e-04 3.507391e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.563769e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.556616e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.553463e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.509799e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.511354e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.560731e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.551966e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.516534e-02 < < < actual energy change = -2.404721e-06 < expected energy change = -1.674613e-06 < actual/expected energy change = 1.435986 < < ====== Optimization Logs ====== < Energy difference: -2.404721e-06 [a.u.] < Max gradient: 6.399565e-04 [a.u.] < Rms gradient: 2.601308e-04 [a.u.] < < < < ========== START: BFGS step 19 < < Lowest eigenvalue of the augmented Hessian = -0.000003 < 2nd lowest eigenvalue of the augmented Hessian = 0.052582 < 3rd lowest eigenvalue of the augmented Hessian = 0.108102 < Calculated RFO step size = 0.003780 < Trust radius is 0.300000 < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 2.244581e-02 1.011644e-01 -9.215292e-02 1.187781e-02 5.353389e-02 -4.876522e-02 < Atom coordinates: 1 C 2.875524e+00 2.551670e-02 -9.664016e-02 1.521662e+00 1.350286e-02 -5.113977e-02 < Atom coordinates: 2 H -7.008577e-01 2.039223e+00 -9.283473e-02 -3.708779e-01 1.079110e+00 -4.912602e-02 < Atom coordinates: 3 H -7.669990e-01 -8.434265e-01 -1.753457e+00 -4.058784e-01 -4.463221e-01 -9.278896e-01 < Atom coordinates: 4 H -7.612775e-01 -8.416349e-01 1.573976e+00 -4.028507e-01 -4.453740e-01 8.329122e-01 < Atom coordinates: 5 H 3.666051e+00 9.952726e-01 -1.745741e+00 1.939991e+00 5.266756e-01 -9.238065e-01 < Atom coordinates: 6 H 3.669672e+00 9.300792e-01 1.584757e+00 1.941907e+00 4.921767e-01 8.386171e-01 < Atom coordinates: 7 H 3.583810e+00 -1.918645e+00 -1.337968e-01 1.896470e+00 -1.015303e+00 -7.080220e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.448867e+00 6.269778e-02 -9.442061e-02 7.667075e-01 3.317824e-02 -4.996524e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.448867e+00 6.269797e-02 -9.442061e-02 7.667075e-01 3.317833e-02 -4.996523e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.289055e+00 -3.507726e+01 < Energy of MO: 1 occ -8.693112e-01 -2.365535e+01 < Energy of MO: 2 occ -5.575111e-01 -1.517077e+01 < Energy of MO: 3 occ -5.573575e-01 -1.516659e+01 < Energy of MO: 4 occ -5.073095e-01 -1.380471e+01 < Energy of MO: 5 occ -4.362862e-01 -1.187205e+01 < Energy of MO: 6 occ -4.362286e-01 -1.187048e+01 < Energy of MO: 7 unocc 1.366243e-01 3.717766e+00 < Energy of MO: 8 unocc 1.573855e-01 4.282712e+00 < Energy of MO: 9 unocc 1.639192e-01 4.460504e+00 < Energy of MO: 10 unocc 1.640254e-01 4.463393e+00 < Energy of MO: 11 unocc 1.844875e-01 5.020199e+00 < Energy of MO: 12 unocc 1.934899e-01 5.265170e+00 < Energy of MO: 13 unocc 1.935628e-01 5.267153e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.230266e+01 -3.347750e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.177788e+01 5.926111e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): 4.256047e-03 6.464258e-03 -8.293260e-04 7.783852e-03 1.081779e-02 1.643051e-02 -2.107937e-03 1.978458e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 6.120080e-03 1.664318e-02 -4.481098e-04 1.773842e-02 1.555569e-02 4.230276e-02 -1.138982e-03 4.508659e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -1.864033e-03 -1.017893e-02 -3.812163e-04 1.035521e-02 -4.737900e-03 -2.587225e-02 -9.689553e-04 2.632033e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.561556e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.559767e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.560528e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.517773e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.519273e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.551077e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.544927e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.519649e-02 < < < actual energy change = -1.972818e-06 < expected energy change = -1.382747e-06 < actual/expected energy change = 1.426738 < < ====== Optimization Logs ====== < Energy difference: -1.972818e-06 [a.u.] < Max gradient: 5.021458e-04 [a.u.] < Rms gradient: 2.523271e-04 [a.u.] < < < < ========== START: BFGS step 20 < < Lowest eigenvalue of the augmented Hessian = -0.000002 < 2nd lowest eigenvalue of the augmented Hessian = 0.049845 < 3rd lowest eigenvalue of the augmented Hessian = 0.095474 < Calculated RFO step size = 0.003705 < Trust radius is 0.300000 < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 2.154565e-02 1.007266e-01 -9.209590e-02 1.140146e-02 5.330223e-02 -4.873505e-02 < Atom coordinates: 1 C 2.874413e+00 2.495956e-02 -9.676399e-02 1.521074e+00 1.320803e-02 -5.120530e-02 < Atom coordinates: 2 H -6.988964e-01 2.040303e+00 -9.269954e-02 -3.698400e-01 1.079682e+00 -4.905448e-02 < Atom coordinates: 3 H -7.670260e-01 -8.435965e-01 -1.754058e+00 -4.058927e-01 -4.464120e-01 -9.282076e-01 < Atom coordinates: 4 H -7.613665e-01 -8.418572e-01 1.574383e+00 -4.028978e-01 -4.454916e-01 8.331274e-01 < Atom coordinates: 5 H 3.665144e+00 9.951319e-01 -1.745033e+00 1.939511e+00 5.266011e-01 -9.234319e-01 < Atom coordinates: 6 H 3.668988e+00 9.307165e-01 1.584391e+00 1.941545e+00 4.925140e-01 8.384238e-01 < Atom coordinates: 7 H 3.585565e+00 -1.918835e+00 -1.340134e-01 1.897399e+00 -1.015404e+00 -7.091682e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.448131e+00 6.233373e-02 -9.444506e-02 7.663181e-01 3.298559e-02 -4.997817e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.448131e+00 6.233388e-02 -9.444505e-02 7.663181e-01 3.298567e-02 -4.997817e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.289050e+00 -3.507713e+01 < Energy of MO: 1 occ -8.692141e-01 -2.365271e+01 < Energy of MO: 2 occ -5.575229e-01 -1.517109e+01 < Energy of MO: 3 occ -5.573770e-01 -1.516712e+01 < Energy of MO: 4 occ -5.072965e-01 -1.380435e+01 < Energy of MO: 5 occ -4.362630e-01 -1.187142e+01 < Energy of MO: 6 occ -4.362130e-01 -1.187005e+01 < Energy of MO: 7 unocc 1.366380e-01 3.718140e+00 < Energy of MO: 8 unocc 1.573580e-01 4.281963e+00 < Energy of MO: 9 unocc 1.638992e-01 4.459960e+00 < Energy of MO: 10 unocc 1.640181e-01 4.463196e+00 < Energy of MO: 11 unocc 1.844722e-01 5.019783e+00 < Energy of MO: 12 unocc 1.934808e-01 5.264922e+00 < Energy of MO: 13 unocc 1.935548e-01 5.266935e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.230266e+01 -3.347750e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.177769e+01 5.926059e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): 1.835136e-03 4.939707e-03 -3.645325e-04 5.282170e-03 4.664452e-03 1.255549e-02 -9.265494e-04 1.342594e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): -5.708373e-04 1.300609e-02 -1.251564e-04 1.301921e-02 -1.450924e-03 3.305819e-02 -3.181159e-04 3.309154e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: 2.405974e-03 -8.066381e-03 -2.393761e-04 8.420957e-03 6.115376e-03 -2.050270e-02 -6.084335e-04 2.140394e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.559856e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.562243e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.563819e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.525045e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.527840e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.542627e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.537941e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.523719e-02 < < < actual energy change = -1.505934e-06 < expected energy change = -1.069897e-06 < actual/expected energy change = 1.407551 < < ====== Optimization Logs ====== < Energy difference: -1.505934e-06 [a.u.] < Max gradient: 5.193113e-04 [a.u.] < Rms gradient: 2.500944e-04 [a.u.] < < < < ========== START: BFGS step 21 < < Lowest eigenvalue of the augmented Hessian = -0.000001 < 2nd lowest eigenvalue of the augmented Hessian = 0.045903 < 3rd lowest eigenvalue of the augmented Hessian = 0.090581 < Calculated RFO step size = 0.003058 < Trust radius is 0.300000 < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 2.128623e-02 1.002392e-01 -9.204283e-02 1.126419e-02 5.304428e-02 -4.870697e-02 < Atom coordinates: 1 C 2.873840e+00 2.437232e-02 -9.691780e-02 1.520771e+00 1.289728e-02 -5.128669e-02 < Atom coordinates: 2 H -6.972741e-01 2.041137e+00 -9.267774e-02 -3.689816e-01 1.080123e+00 -4.904295e-02 < Atom coordinates: 3 H -7.674564e-01 -8.436875e-01 -1.754857e+00 -4.061204e-01 -4.464602e-01 -9.286301e-01 < Atom coordinates: 4 H -7.616310e-01 -8.420343e-01 1.574932e+00 -4.030377e-01 -4.455854e-01 8.334183e-01 < Atom coordinates: 5 H 3.664185e+00 9.950138e-01 -1.744479e+00 1.939003e+00 5.265386e-01 -9.231386e-01 < Atom coordinates: 6 H 3.668479e+00 9.313220e-01 1.584330e+00 1.941275e+00 4.928344e-01 8.383912e-01 < Atom coordinates: 7 H 3.586939e+00 -1.918813e+00 -1.341785e-01 1.898126e+00 -1.015392e+00 -7.100419e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.447827e+00 6.194048e-02 -9.448192e-02 7.661569e-01 3.277749e-02 -4.999768e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.447827e+00 6.194058e-02 -9.448192e-02 7.661569e-01 3.277754e-02 -4.999768e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.289026e+00 -3.507646e+01 < Energy of MO: 1 occ -8.691048e-01 -2.364974e+01 < Energy of MO: 2 occ -5.575278e-01 -1.517122e+01 < Energy of MO: 3 occ -5.573802e-01 -1.516721e+01 < Energy of MO: 4 occ -5.073049e-01 -1.380458e+01 < Energy of MO: 5 occ -4.362324e-01 -1.187058e+01 < Energy of MO: 6 occ -4.361719e-01 -1.186894e+01 < Energy of MO: 7 unocc 1.366484e-01 3.718423e+00 < Energy of MO: 8 unocc 1.573277e-01 4.281138e+00 < Energy of MO: 9 unocc 1.638718e-01 4.459214e+00 < Energy of MO: 10 unocc 1.639890e-01 4.462404e+00 < Energy of MO: 11 unocc 1.844678e-01 5.019665e+00 < Energy of MO: 12 unocc 1.934671e-01 5.264550e+00 < Energy of MO: 13 unocc 1.935376e-01 5.266469e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.230266e+01 -3.347751e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.177720e+01 5.925926e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -7.489446e-04 3.613202e-03 1.677254e-04 3.693816e-03 -1.903628e-03 9.183845e-03 4.263155e-04 9.388746e-03 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): -4.922321e-03 9.397572e-03 1.931816e-04 1.061042e-02 -1.251130e-02 2.388625e-02 4.910188e-04 2.696899e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: 4.173377e-03 -5.784371e-03 -2.545623e-05 7.132788e-03 1.060767e-02 -1.470241e-02 -6.470330e-05 1.812974e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.559235e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.563406e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.562987e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.529885e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.534470e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.537004e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.533309e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.528758e-02 < < < actual energy change = -1.011309e-06 < expected energy change = -7.265312e-07 < actual/expected energy change = 1.391970 < < ====== Optimization Logs ====== < Energy difference: -1.011309e-06 [a.u.] < Max gradient: 4.522702e-04 [a.u.] < Rms gradient: 2.104509e-04 [a.u.] < < < < ========== START: BFGS step 22 < < Lowest eigenvalue of the augmented Hessian = -0.000001 < 2nd lowest eigenvalue of the augmented Hessian = 0.043287 < 3rd lowest eigenvalue of the augmented Hessian = 0.089778 < Calculated RFO step size = 0.002218 < Trust radius is 0.300000 < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 2.145595e-02 9.983076e-02 -9.199526e-02 1.135400e-02 5.282816e-02 -4.868179e-02 < Atom coordinates: 1 C 2.873812e+00 2.387958e-02 -9.697962e-02 1.520756e+00 1.263653e-02 -5.131940e-02 < Atom coordinates: 2 H -6.960428e-01 2.041507e+00 -9.268236e-02 -3.683300e-01 1.080319e+00 -4.904539e-02 < Atom coordinates: 3 H -7.679994e-01 -8.436859e-01 -1.755560e+00 -4.064078e-01 -4.464593e-01 -9.290022e-01 < Atom coordinates: 4 H -7.619906e-01 -8.421400e-01 1.575439e+00 -4.032281e-01 -4.456413e-01 8.336865e-01 < Atom coordinates: 5 H 3.663427e+00 9.949986e-01 -1.744246e+00 1.938602e+00 5.265306e-01 -9.230152e-01 < Atom coordinates: 6 H 3.668032e+00 9.317891e-01 1.584399e+00 1.941039e+00 4.930816e-01 8.384277e-01 < Atom coordinates: 7 H 3.587673e+00 -1.918630e+00 -1.342655e-01 1.898515e+00 -1.015295e+00 -7.105023e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.447879e+00 6.161074e-02 -9.448714e-02 7.661844e-01 3.260300e-02 -5.000044e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.447879e+00 6.161081e-02 -9.448714e-02 7.661843e-01 3.260303e-02 -5.000044e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.289005e+00 -3.507588e+01 < Energy of MO: 1 occ -8.690247e-01 -2.364755e+01 < Energy of MO: 2 occ -5.575282e-01 -1.517124e+01 < Energy of MO: 3 occ -5.573856e-01 -1.516735e+01 < Energy of MO: 4 occ -5.073051e-01 -1.380458e+01 < Energy of MO: 5 occ -4.362141e-01 -1.187008e+01 < Energy of MO: 6 occ -4.361427e-01 -1.186814e+01 < Energy of MO: 7 unocc 1.366557e-01 3.718622e+00 < Energy of MO: 8 unocc 1.573044e-01 4.280505e+00 < Energy of MO: 9 unocc 1.638606e-01 4.458909e+00 < Energy of MO: 10 unocc 1.639624e-01 4.461679e+00 < Energy of MO: 11 unocc 1.844616e-01 5.019494e+00 < Energy of MO: 12 unocc 1.934591e-01 5.264332e+00 < Energy of MO: 13 unocc 1.935232e-01 5.266075e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.230266e+01 -3.347751e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.177680e+01 5.925818e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -2.651745e-03 2.628576e-03 4.911031e-04 3.765945e-03 -6.740065e-03 6.681174e-03 1.248260e-03 9.572080e-03 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): -6.524292e-03 6.499504e-03 4.863049e-04 9.222062e-03 -1.658310e-02 1.652009e-02 1.236064e-03 2.344015e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: 3.872547e-03 -3.870928e-03 4.798208e-06 5.475466e-03 9.843034e-03 -9.838921e-03 1.219583e-05 1.391725e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.559578e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.563503e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.559830e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.532453e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.538347e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.534452e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.531996e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.533725e-02 < < < actual energy change = -6.340346e-07 < expected energy change = -4.515859e-07 < actual/expected energy change = 1.404018 < < ====== Optimization Logs ====== < Energy difference: -6.340346e-07 [a.u.] < Max gradient: 3.002884e-04 [a.u.] < Rms gradient: 1.551034e-04 [a.u.] < < < Geometry otimization met convergence criterion(^^b < < < ********** DONE: Geometry optimization ********** > Error in pm3::Pm3Pddg::DoSCF: SCF did not met convergence criterion. maxIterationsSCF=50 > > key value pairs: > backtrace: > ../src/molds(+0x2a18f) [0x55e265c0418f] > ../src/molds(+0x2a302) [0x55e265c04302] > ../src/molds(+0x1edc5) [0x55e265bf8dc5] > ../src/molds(+0xe645d) [0x55e265cc045d] > ../src/molds(+0xed58f) [0x55e265cc758f] > ../src/molds(+0xe6900) [0x55e265cc0900] > ../src/molds(+0xf332a) [0x55e265ccd32a] > ../src/molds(+0xf36a0) [0x55e265ccd6a0] > ../src/molds(+0x29292) [0x55e265c03292] > /lib/x86_64-linux-gnu/libc.so.6(__libc_start_main+0xea) [0x7f1aae156d0a] > ../src/molds(+0x2939a) [0x55e265c0339a] < >>>>> The MolDS finished normally! <<<<< > >>>>> The MolDS finished abnormally.............. <<<<< MPI processes: 1 MKL_NUM_THREADS:2 OMP_NUM_THREADS:2 command: ../src/molds < c2h6_pm3pddg_opt_bfgs.in > temp.dat command: diff c2h6_pm3pddg_opt_bfgs.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] > Initial trust radius: 0.300000 > Max size of the optimization step: 0.300000 < < < < PM3/PDDG-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.259927e+00 -3.428464e+01 < Energy of MO: 1 occ -8.922997e-01 -2.428091e+01 < Energy of MO: 2 occ -5.710686e-01 -1.553969e+01 < Energy of MO: 3 occ -5.495756e-01 -1.495483e+01 < Energy of MO: 4 occ -4.834403e-01 -1.315518e+01 < Energy of MO: 5 occ -4.681431e-01 -1.273892e+01 < Energy of MO: 6 occ -4.113055e-01 -1.119228e+01 < Energy of MO: 7 unocc 9.040467e-02 2.460056e+00 < Energy of MO: 8 unocc 1.450769e-01 3.947774e+00 < Energy of MO: 9 unocc 1.572433e-01 4.278841e+00 < Energy of MO: 10 unocc 1.819101e-01 4.950066e+00 < Energy of MO: 11 unocc 1.930776e-01 5.253950e+00 < Energy of MO: 12 unocc 1.943505e-01 5.288589e+00 < Energy of MO: 13 unocc 2.057982e-01 5.600099e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.224512e+01 -3.332094e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.142362e+01 5.829710e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -6.283124e-02 1.128582e-01 -1.941971e-02 1.306211e-01 -1.597011e-01 2.868571e-01 -4.935998e-02 3.320058e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 1.808337e-01 2.553054e-01 -1.941971e-02 3.134626e-01 4.596334e-01 6.489217e-01 -4.935998e-02 7.967426e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -2.436649e-01 -1.424472e-01 -5.273559e-16 2.822477e-01 -6.193345e-01 -3.620646e-01 -1.340405e-15 7.174023e-01 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -3.160704e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.859411e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 1.131423e-01 < Mulliken charge(SCF): 0 3 H 1.000000e+00 9.015896e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 9.227289e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 9.979265e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 9.775077e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 1.088939e-01 < < ********** DONE: PM3/PDDG-SCF ********** < < < < ========== START: BFGS step 1 < < Lowest eigenvalue of the augmented Hessian = -0.041555 < 2nd lowest eigenvalue of the augmented Hessian = 1.000000 < 3rd lowest eigenvalue of the augmented Hessian = 1.000000 < Calculated RFO step size = 0.199742 < Trust radius is 0.300000 < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C -1.018782e-01 1.860706e-01 -5.958541e-02 -5.391159e-02 9.846434e-02 -3.153124e-02 < Atom coordinates: 1 C 3.082229e+00 -1.058610e-03 -1.291652e-01 1.631045e+00 -5.601924e-04 -6.835128e-02 < Atom coordinates: 2 H -7.262879e-01 2.157269e+00 -9.416660e-04 -3.843350e-01 1.141577e+00 -4.983082e-04 < Atom coordinates: 3 H -5.247671e-01 -9.697831e-01 -1.701785e+00 -2.776948e-01 -5.131871e-01 -9.005457e-01 < Atom coordinates: 4 H -7.135329e-01 -9.111423e-01 1.556784e+00 -3.775853e-01 -4.821557e-01 8.238148e-01 < Atom coordinates: 5 H 3.715909e+00 1.015790e+00 -1.764954e+00 1.966374e+00 5.375331e-01 -9.339735e-01 < Atom coordinates: 6 H 3.522512e+00 1.005327e+00 1.532309e+00 1.864033e+00 5.319964e-01 8.108629e-01 < Atom coordinates: 7 H 3.334183e+00 -1.994924e+00 -1.885526e-01 1.764374e+00 -1.055668e+00 -9.977773e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.479012e+00 8.404204e-02 -9.440507e-02 7.826594e-01 4.447313e-02 -4.995701e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.479015e+00 8.404448e-02 -9.440506e-02 7.826611e-01 4.447442e-02 -4.995701e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.264499e+00 -3.440905e+01 < Energy of MO: 1 occ -8.734271e-01 -2.376735e+01 < Energy of MO: 2 occ -5.712707e-01 -1.554519e+01 < Energy of MO: 3 occ -5.468360e-01 -1.488028e+01 < Energy of MO: 4 occ -4.681962e-01 -1.274037e+01 < Energy of MO: 5 occ -4.602040e-01 -1.252289e+01 < Energy of MO: 6 occ -4.367181e-01 -1.188380e+01 < Energy of MO: 7 unocc 1.170424e-01 3.184912e+00 < Energy of MO: 8 unocc 1.473531e-01 4.009715e+00 < Energy of MO: 9 unocc 1.588574e-01 4.322765e+00 < Energy of MO: 10 unocc 1.754122e-01 4.773247e+00 < Energy of MO: 11 unocc 1.845414e-01 5.021668e+00 < Energy of MO: 12 unocc 1.911855e-01 5.202465e+00 < Energy of MO: 13 unocc 2.002868e-01 5.450124e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.227649e+01 -3.340629e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.148266e+01 5.845776e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -2.680287e-02 1.247572e-01 -3.075572e-02 1.312580e-01 -6.812612e-02 3.171013e-01 -7.817326e-02 3.336247e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 1.499877e-01 2.587946e-01 -3.028432e-02 3.006461e-01 3.812307e-01 6.577903e-01 -7.697508e-02 7.641663e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -1.767905e-01 -1.340373e-01 -4.714008e-04 2.218584e-01 -4.493568e-01 -3.406890e-01 -1.198181e-03 5.639078e-01 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.991889e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.790596e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 1.087202e-01 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.922144e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.636164e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 9.525288e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 9.478827e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 1.039041e-01 < < < actual energy change = -3.136514e-02 < expected energy change = -2.077746e-02 < actual/expected energy change = 1.509575 < < ====== Optimization Logs ====== < Energy difference: -3.136514e-02 [a.u.] < Max gradient: 1.235168e-01 [a.u.] < Rms gradient: 4.246652e-02 [a.u.] < < < < ========== START: BFGS step 2 < < Lowest eigenvalue of the augmented Hessian = -0.037153 < 2nd lowest eigenvalue of the augmented Hessian = 0.422547 < 3rd lowest eigenvalue of the augmented Hessian = 1.000000 < Calculated RFO step size = 0.293261 < Trust radius is 0.300000 < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 5.051054e-02 1.725328e-01 -1.167382e-01 2.672903e-02 9.130042e-02 -6.177521e-02 < Atom coordinates: 1 C 2.873413e+00 1.743919e-02 -8.401480e-02 1.520545e+00 9.228420e-03 -4.445872e-02 < Atom coordinates: 2 H -7.315387e-01 2.146321e+00 -9.382952e-03 -3.871136e-01 1.135784e+00 -4.965244e-03 < Atom coordinates: 3 H -5.641812e-01 -9.515746e-01 -1.710459e+00 -2.985518e-01 -5.035516e-01 -9.051357e-01 < Atom coordinates: 4 H -7.217382e-01 -9.131433e-01 1.586533e+00 -3.819274e-01 -4.832146e-01 8.395573e-01 < Atom coordinates: 5 H 3.726473e+00 1.033702e+00 -1.806119e+00 1.971965e+00 5.470116e-01 -9.557568e-01 < Atom coordinates: 6 H 3.574511e+00 1.014560e+00 1.573694e+00 1.891550e+00 5.368818e-01 8.327628e-01 < Atom coordinates: 7 H 3.380919e+00 -2.032287e+00 -1.894042e-01 1.789105e+00 -1.075440e+00 -1.002284e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.458364e+00 8.585697e-02 -9.879696e-02 7.717330e-01 4.543355e-02 -5.228110e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.458365e+00 8.585960e-02 -9.879741e-02 7.717336e-01 4.543494e-02 -5.228134e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.286776e+00 -3.501524e+01 < Energy of MO: 1 occ -8.457143e-01 -2.301324e+01 < Energy of MO: 2 occ -5.741426e-01 -1.562334e+01 < Energy of MO: 3 occ -5.472186e-01 -1.489069e+01 < Energy of MO: 4 occ -4.998981e-01 -1.360303e+01 < Energy of MO: 5 occ -4.417800e-01 -1.202154e+01 < Energy of MO: 6 occ -4.223537e-01 -1.149292e+01 < Energy of MO: 7 unocc 1.375516e-01 3.743000e+00 < Energy of MO: 8 unocc 1.487751e-01 4.048409e+00 < Energy of MO: 9 unocc 1.536232e-01 4.180332e+00 < Energy of MO: 10 unocc 1.695307e-01 4.613201e+00 < Energy of MO: 11 unocc 1.784247e-01 4.855221e+00 < Energy of MO: 12 unocc 1.837007e-01 4.998790e+00 < Energy of MO: 13 unocc 1.986203e-01 5.404778e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.229451e+01 -3.345532e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.171391e+01 5.908703e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): 4.808242e-02 1.157954e-01 -1.615465e-02 1.264179e-01 1.222133e-01 2.943227e-01 -4.106103e-02 3.213222e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 1.050558e-01 2.603646e-01 -4.116888e-02 2.837628e-01 2.670253e-01 6.617809e-01 -1.046409e-01 7.212532e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -5.697341e-02 -1.445692e-01 2.501423e-02 1.573910e-01 -1.448120e-01 -3.674583e-01 6.357984e-02 4.000481e-01 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.717262e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.647840e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 1.012965e-01 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.768614e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 7.754905e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.450096e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 9.057319e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.490432e-02 < < < actual energy change = -1.802074e-02 < expected energy change = -1.857656e-02 < actual/expected energy change = 0.970080 < < ====== Optimization Logs ====== < Energy difference: -1.802074e-02 [a.u.] < Max gradient: 9.653856e-02 [a.u.] < Rms gradient: 2.687443e-02 [a.u.] < < < < ========== START: BFGS step 3 < < Lowest eigenvalue of the augmented Hessian = -0.003292 < 2nd lowest eigenvalue of the augmented Hessian = 0.495485 < 3rd lowest eigenvalue of the augmented Hessian = 1.000000 < Calculated RFO step size = 0.056675 < Trust radius is 0.300000 < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 2.408469e-02 1.720946e-01 -9.918461e-02 1.274507e-02 9.106852e-02 -5.248623e-02 < Atom coordinates: 1 C 2.899543e+00 1.772337e-02 -9.478624e-02 1.534372e+00 9.378803e-03 -5.015872e-02 < Atom coordinates: 2 H -7.267310e-01 2.133732e+00 -1.461115e-02 -3.845695e-01 1.129122e+00 -7.731887e-03 < Atom coordinates: 3 H -5.709654e-01 -9.496314e-01 -1.714051e+00 -3.021419e-01 -5.025233e-01 -9.070367e-01 < Atom coordinates: 4 H -7.153682e-01 -9.024074e-01 1.572617e+00 -3.785566e-01 -4.775334e-01 8.321932e-01 < Atom coordinates: 5 H 3.716874e+00 1.024025e+00 -1.787933e+00 1.966885e+00 5.418908e-01 -9.461336e-01 < Atom coordinates: 6 H 3.578228e+00 1.009637e+00 1.570323e+00 1.893517e+00 5.342766e-01 8.309792e-01 < Atom coordinates: 7 H 3.382703e+00 -2.017623e+00 -1.882645e-01 1.790049e+00 -1.067680e+00 -9.962528e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.458256e+00 8.580060e-02 -9.631524e-02 7.716758e-01 4.540372e-02 -5.096783e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.458257e+00 8.580323e-02 -9.631544e-02 7.716763e-01 4.540511e-02 -5.096793e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.284867e+00 -3.496330e+01 < Energy of MO: 1 occ -8.523825e-01 -2.319469e+01 < Energy of MO: 2 occ -5.724612e-01 -1.557759e+01 < Energy of MO: 3 occ -5.487359e-01 -1.493198e+01 < Energy of MO: 4 occ -4.936554e-01 -1.343315e+01 < Energy of MO: 5 occ -4.451960e-01 -1.211450e+01 < Energy of MO: 6 occ -4.285238e-01 -1.166082e+01 < Energy of MO: 7 unocc 1.373054e-01 3.736300e+00 < Energy of MO: 8 unocc 1.498948e-01 4.078878e+00 < Energy of MO: 9 unocc 1.592262e-01 4.332800e+00 < Energy of MO: 10 unocc 1.714679e-01 4.665917e+00 < Energy of MO: 11 unocc 1.750762e-01 4.764105e+00 < Energy of MO: 12 unocc 1.864207e-01 5.072807e+00 < Energy of MO: 13 unocc 1.981057e-01 5.390774e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.229673e+01 -3.346137e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.170727e+01 5.906896e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): 3.886984e-02 1.083448e-01 -1.821745e-02 1.165390e-01 9.879730e-02 2.753851e-01 -4.630414e-02 2.962126e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 9.521547e-02 2.525869e-01 -2.883057e-02 2.714725e-01 2.420136e-01 6.420119e-01 -7.328001e-02 6.900144e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -5.634563e-02 -1.442421e-01 1.061312e-02 1.552200e-01 -1.432163e-01 -3.666269e-01 2.697587e-02 3.945299e-01 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.736266e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.667007e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 1.013217e-01 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.687830e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.027834e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.660519e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 9.009811e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.514567e-02 < < < actual energy change = -2.222913e-03 < expected energy change = -1.646013e-03 < actual/expected energy change = 1.350483 < < ====== Optimization Logs ====== < Energy difference: -2.222913e-03 [a.u.] < Max gradient: 3.011362e-02 [a.u.] < Rms gradient: 1.379044e-02 [a.u.] < < < < ========== START: BFGS step 4 < < Lowest eigenvalue of the augmented Hessian = -0.003478 < 2nd lowest eigenvalue of the augmented Hessian = 0.455108 < 3rd lowest eigenvalue of the augmented Hessian = 0.826874 < Calculated RFO step size = 0.083981 < Trust radius is 0.300000 < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 1.943283e-02 1.638557e-01 -8.119892e-02 1.028341e-02 8.670869e-02 -4.296862e-02 < Atom coordinates: 1 C 2.889914e+00 2.329138e-02 -1.038870e-01 1.529276e+00 1.232526e-02 -5.497462e-02 < Atom coordinates: 2 H -7.182428e-01 2.103528e+00 -2.913622e-02 -3.800777e-01 1.113139e+00 -1.541822e-02 < Atom coordinates: 3 H -5.986181e-01 -9.375905e-01 -1.723406e+00 -3.167750e-01 -4.961515e-01 -9.119870e-01 < Atom coordinates: 4 H -7.048569e-01 -8.794604e-01 1.552582e+00 -3.729942e-01 -4.653904e-01 8.215910e-01 < Atom coordinates: 5 H 3.697510e+00 1.007146e+00 -1.758409e+00 1.956638e+00 5.329587e-01 -9.305097e-01 < Atom coordinates: 6 H 3.601687e+00 9.991186e-01 1.572652e+00 1.905931e+00 5.287108e-01 8.322115e-01 < Atom coordinates: 7 H 3.401542e+00 -1.992339e+00 -1.850880e-01 1.800018e+00 -1.054301e+00 -9.794433e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.453030e+00 8.482328e-02 -9.306410e-02 7.689104e-01 4.488655e-02 -4.924740e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.453031e+00 8.482581e-02 -9.306395e-02 7.689106e-01 4.488788e-02 -4.924732e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.290270e+00 -3.511031e+01 < Energy of MO: 1 occ -8.580032e-01 -2.334764e+01 < Energy of MO: 2 occ -5.706416e-01 -1.552807e+01 < Energy of MO: 3 occ -5.527806e-01 -1.504205e+01 < Energy of MO: 4 occ -4.965469e-01 -1.351184e+01 < Energy of MO: 5 occ -4.442286e-01 -1.208817e+01 < Energy of MO: 6 occ -4.315861e-01 -1.174415e+01 < Energy of MO: 7 unocc 1.380535e-01 3.756657e+00 < Energy of MO: 8 unocc 1.524091e-01 4.147296e+00 < Energy of MO: 9 unocc 1.625866e-01 4.424241e+00 < Energy of MO: 10 unocc 1.698114e-01 4.620841e+00 < Energy of MO: 11 unocc 1.773861e-01 4.826960e+00 < Energy of MO: 12 unocc 1.899711e-01 5.169418e+00 < Energy of MO: 13 unocc 1.973021e-01 5.368906e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.229923e+01 -3.346817e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.178571e+01 5.928241e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): 3.705868e-02 9.120237e-02 -1.443921e-02 9.949728e-02 9.419379e-02 2.318133e-01 -3.670083e-02 2.528969e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 6.307946e-02 2.297732e-01 -6.186268e-03 2.383548e-01 1.603320e-01 5.840253e-01 -1.572393e-02 6.058375e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -2.602078e-02 -1.385708e-01 -8.252946e-03 1.412341e-01 -6.613823e-02 -3.522119e-01 -2.097690e-02 3.589812e-01 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.695844e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.657374e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.885586e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.531352e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.268268e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.706650e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.843018e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.297308e-02 < < < actual energy change = -2.499199e-03 < expected energy change = -1.738839e-03 < actual/expected energy change = 1.437281 < < ====== Optimization Logs ====== < Energy difference: -2.499199e-03 [a.u.] < Max gradient: 1.802741e-02 [a.u.] < Rms gradient: 9.797423e-03 [a.u.] < < < < ========== START: BFGS step 5 < < Lowest eigenvalue of the augmented Hessian = -0.002164 < 2nd lowest eigenvalue of the augmented Hessian = 0.236908 < 3rd lowest eigenvalue of the augmented Hessian = 0.838349 < Calculated RFO step size = 0.089999 < Trust radius is 0.300000 < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 2.992020e-02 1.498069e-01 -7.553352e-02 1.583309e-02 7.927439e-02 -3.997062e-02 < Atom coordinates: 1 C 2.865820e+00 2.937736e-02 -1.093529e-01 1.516527e+00 1.554583e-02 -5.786704e-02 < Atom coordinates: 2 H -7.108875e-01 2.073279e+00 -4.579815e-02 -3.761855e-01 1.097132e+00 -2.423534e-02 < Atom coordinates: 3 H -6.336440e-01 -9.185562e-01 -1.732664e+00 -3.353100e-01 -4.860790e-01 -9.168865e-01 < Atom coordinates: 4 H -7.005035e-01 -8.590412e-01 1.542832e+00 -3.706905e-01 -4.545850e-01 8.164317e-01 < Atom coordinates: 5 H 3.680013e+00 9.923472e-01 -1.732965e+00 1.947379e+00 5.251275e-01 -9.170457e-01 < Atom coordinates: 6 H 3.629186e+00 9.851548e-01 1.576196e+00 1.920483e+00 5.213215e-01 8.340870e-01 < Atom coordinates: 7 H 3.428463e+00 -1.964818e+00 -1.786047e-01 1.814265e+00 -1.039737e+00 -9.451352e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.448051e+00 8.190956e-02 -9.299109e-02 7.662757e-01 4.334467e-02 -4.920876e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.448051e+00 8.191178e-02 -9.299093e-02 7.662757e-01 4.334585e-02 -4.920868e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.297479e+00 -3.530649e+01 < Energy of MO: 1 occ -8.613893e-01 -2.343978e+01 < Energy of MO: 2 occ -5.689867e-01 -1.548304e+01 < Energy of MO: 3 occ -5.565941e-01 -1.514582e+01 < Energy of MO: 4 occ -5.036479e-01 -1.370507e+01 < Energy of MO: 5 occ -4.409445e-01 -1.199881e+01 < Energy of MO: 6 occ -4.319315e-01 -1.175355e+01 < Energy of MO: 7 unocc 1.391189e-01 3.785649e+00 < Energy of MO: 8 unocc 1.548921e-01 4.214863e+00 < Energy of MO: 9 unocc 1.629424e-01 4.433925e+00 < Energy of MO: 10 unocc 1.673686e-01 4.554369e+00 < Energy of MO: 11 unocc 1.816904e-01 4.944088e+00 < Energy of MO: 12 unocc 1.921546e-01 5.228836e+00 < Energy of MO: 13 unocc 1.969902e-01 5.360418e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.230056e+01 -3.347179e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.187969e+01 5.953813e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): 2.950234e-02 7.389427e-02 -4.050134e-03 7.966903e-02 7.498749e-02 1.878205e-01 -1.029441e-02 2.024985e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 2.663189e-02 1.955571e-01 4.626478e-03 1.974164e-01 6.769153e-02 4.970566e-01 1.175934e-02 5.017825e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: 2.870450e-03 -1.216628e-01 -8.676611e-03 1.220056e-01 7.295958e-03 -3.092361e-01 -2.205375e-02 3.101073e-01 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.636666e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.631356e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.525431e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.432433e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.384509e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.662244e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.670203e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.005401e-02 < < < actual energy change = -1.329674e-03 < expected energy change = -1.081790e-03 < actual/expected energy change = 1.229143 < < ====== Optimization Logs ====== < Energy difference: -1.329674e-03 [a.u.] < Max gradient: 1.211386e-02 [a.u.] < Rms gradient: 6.016376e-03 [a.u.] < < < < ========== START: BFGS step 6 < < Lowest eigenvalue of the augmented Hessian = -0.000624 < 2nd lowest eigenvalue of the augmented Hessian = 0.181748 < 3rd lowest eigenvalue of the augmented Hessian = 0.827908 < Calculated RFO step size = 0.042925 < Trust radius is 0.300000 < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 3.659363e-02 1.399671e-01 -7.987846e-02 1.936451e-02 7.406742e-02 -4.226986e-02 < Atom coordinates: 1 C 2.857327e+00 3.126153e-02 -1.091114e-01 1.512033e+00 1.654289e-02 -5.773926e-02 < Atom coordinates: 2 H -7.086319e-01 2.062138e+00 -5.405714e-02 -3.749918e-01 1.091237e+00 -2.860581e-02 < Atom coordinates: 3 H -6.532244e-01 -9.060888e-01 -1.737054e+00 -3.456715e-01 -4.794815e-01 -9.192096e-01 < Atom coordinates: 4 H -7.052855e-01 -8.535068e-01 1.547704e+00 -3.732210e-01 -4.516563e-01 8.190097e-01 < Atom coordinates: 5 H 3.676248e+00 9.890793e-01 -1.727157e+00 1.945386e+00 5.233982e-01 -9.139722e-01 < Atom coordinates: 6 H 3.640338e+00 9.756695e-01 1.576302e+00 1.926384e+00 5.163021e-01 8.341428e-01 < Atom coordinates: 7 H 3.445003e+00 -1.950971e+00 -1.726375e-01 1.823017e+00 -1.032409e+00 -9.135582e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.447386e+00 7.899848e-02 -9.449261e-02 7.659235e-01 4.180420e-02 -5.000333e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.447386e+00 7.900039e-02 -9.449261e-02 7.659234e-01 4.180521e-02 -5.000333e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.299492e+00 -3.536126e+01 < Energy of MO: 1 occ -8.623985e-01 -2.346725e+01 < Energy of MO: 2 occ -5.678892e-01 -1.545318e+01 < Energy of MO: 3 occ -5.577541e-01 -1.517738e+01 < Energy of MO: 4 occ -5.068042e-01 -1.379095e+01 < Energy of MO: 5 occ -4.391161e-01 -1.194905e+01 < Energy of MO: 6 occ -4.318715e-01 -1.175192e+01 < Energy of MO: 7 unocc 1.393550e-01 3.792074e+00 < Energy of MO: 8 unocc 1.558551e-01 4.241067e+00 < Energy of MO: 9 unocc 1.626698e-01 4.426506e+00 < Energy of MO: 10 unocc 1.662721e-01 4.524530e+00 < Energy of MO: 11 unocc 1.833970e-01 4.990526e+00 < Energy of MO: 12 unocc 1.926963e-01 5.243576e+00 < Energy of MO: 13 unocc 1.966886e-01 5.352213e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.230105e+01 -3.347314e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.190480e+01 5.960647e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): 1.673798e-02 6.576640e-02 1.610804e-03 6.788206e-02 4.254372e-02 1.671616e-01 4.094256e-03 1.725390e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 1.000497e-02 1.705365e-01 1.574237e-03 1.708370e-01 2.543010e-02 4.334607e-01 4.001311e-03 4.342245e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: 6.733014e-03 -1.047701e-01 3.656711e-05 1.049863e-01 1.711362e-02 -2.662992e-01 9.294434e-05 2.668485e-01 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.613396e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.615326e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.315921e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.447083e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.401889e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.629665e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.624273e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.868392e-02 < < < actual energy change = -4.952496e-04 < expected energy change = -3.120352e-04 < actual/expected energy change = 1.587160 < < ====== Optimization Logs ====== < Energy difference: -4.952496e-04 [a.u.] < Max gradient: 1.183922e-02 [a.u.] < Rms gradient: 5.151528e-03 [a.u.] < < < < ========== START: BFGS step 7 < < Lowest eigenvalue of the augmented Hessian = -0.001114 < 2nd lowest eigenvalue of the augmented Hessian = 0.107925 < 3rd lowest eigenvalue of the augmented Hessian = 0.698604 < Calculated RFO step size = 0.084289 < Trust radius is 0.300000 < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 4.112001e-02 1.189053e-01 -8.973496e-02 2.175977e-02 6.292196e-02 -4.748570e-02 < Atom coordinates: 1 C 2.853670e+00 3.384006e-02 -1.058829e-01 1.510097e+00 1.790739e-02 -5.603082e-02 < Atom coordinates: 2 H -7.052271e-01 2.044248e+00 -7.039503e-02 -3.731901e-01 1.081769e+00 -3.725144e-02 < Atom coordinates: 3 H -6.937083e-01 -8.800436e-01 -1.746146e+00 -3.670946e-01 -4.656990e-01 -9.240208e-01 < Atom coordinates: 4 H -7.210569e-01 -8.463129e-01 1.563885e+00 -3.815669e-01 -4.478495e-01 8.275724e-01 < Atom coordinates: 5 H 3.674701e+00 9.874139e-01 -1.723293e+00 1.944568e+00 5.225169e-01 -9.119275e-01 < Atom coordinates: 6 H 3.658016e+00 9.544688e-01 1.574042e+00 1.935739e+00 5.050831e-01 8.329470e-01 < Atom coordinates: 7 H 3.480853e+00 -1.924970e+00 -1.583650e-01 1.841988e+00 -1.018650e+00 -8.380316e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.447704e+00 7.223512e-02 -9.691791e-02 7.660917e-01 3.822518e-02 -5.128675e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.447703e+00 7.223632e-02 -9.691817e-02 7.660917e-01 3.822581e-02 -5.128689e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.299870e+00 -3.537154e+01 < Energy of MO: 1 occ -8.650783e-01 -2.354017e+01 < Energy of MO: 2 occ -5.648962e-01 -1.537173e+01 < Energy of MO: 3 occ -5.589643e-01 -1.521031e+01 < Energy of MO: 4 occ -5.100207e-01 -1.387848e+01 < Energy of MO: 5 occ -4.367242e-01 -1.188397e+01 < Energy of MO: 6 occ -4.329362e-01 -1.178089e+01 < Energy of MO: 7 unocc 1.390827e-01 3.784663e+00 < Energy of MO: 8 unocc 1.572214e-01 4.278246e+00 < Energy of MO: 9 unocc 1.628014e-01 4.430086e+00 < Energy of MO: 10 unocc 1.649215e-01 4.487778e+00 < Energy of MO: 11 unocc 1.852703e-01 5.041502e+00 < Energy of MO: 12 unocc 1.935667e-01 5.267261e+00 < Energy of MO: 13 unocc 1.957928e-01 5.327836e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.230182e+01 -3.347523e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.191105e+01 5.962348e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -1.541369e-02 4.780980e-02 7.528536e-03 5.079407e-02 -3.917771e-02 1.215204e-01 1.913563e-02 1.291057e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): -2.030194e-02 1.133329e-01 -6.581807e-03 1.153249e-01 -5.160239e-02 2.880635e-01 -1.672929e-02 2.931267e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: 4.888242e-03 -6.552307e-02 1.411034e-02 6.720320e-02 1.242467e-02 -1.665431e-01 3.586492e-02 1.708135e-01 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.582189e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.588456e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.905959e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.531697e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.453811e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.591796e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.590404e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.632784e-02 < < < actual energy change = -7.687431e-04 < expected energy change = -5.570941e-04 < actual/expected energy change = 1.379916 < < ====== Optimization Logs ====== < Energy difference: -7.687431e-04 [a.u.] < Max gradient: 1.029066e-02 [a.u.] < Rms gradient: 4.923371e-03 [a.u.] < < < < ========== START: BFGS step 8 < < Lowest eigenvalue of the augmented Hessian = -0.000640 < 2nd lowest eigenvalue of the augmented Hessian = 0.081464 < 3rd lowest eigenvalue of the augmented Hessian = 0.581060 < Calculated RFO step size = 0.065397 < Trust radius is 0.300000 < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 3.605996e-02 1.033762e-01 -9.506800e-02 1.908211e-02 5.470435e-02 -5.030782e-02 < Atom coordinates: 1 C 2.859682e+00 3.589586e-02 -1.008761e-01 1.513279e+00 1.899527e-02 -5.338132e-02 < Atom coordinates: 2 H -7.031447e-01 2.033691e+00 -8.280614e-02 -3.720882e-01 1.076183e+00 -4.381912e-02 < Atom coordinates: 3 H -7.260820e-01 -8.609998e-01 -1.754162e+00 -3.842260e-01 -4.556215e-01 -9.282623e-01 < Atom coordinates: 4 H -7.363925e-01 -8.429262e-01 1.578165e+00 -3.896821e-01 -4.460573e-01 8.351289e-01 < Atom coordinates: 5 H 3.677768e+00 9.902886e-01 -1.727235e+00 1.946191e+00 5.240382e-01 -9.140132e-01 < Atom coordinates: 6 H 3.669129e+00 9.381758e-01 1.572580e+00 1.941619e+00 4.964613e-01 8.321734e-01 < Atom coordinates: 7 H 3.511348e+00 -1.909952e+00 -1.464887e-01 1.858125e+00 -1.010703e+00 -7.751849e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.448052e+00 6.730504e-02 -9.703728e-02 7.662761e-01 3.561629e-02 -5.134992e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.448052e+00 6.730571e-02 -9.703755e-02 7.662761e-01 3.561665e-02 -5.135006e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.297054e+00 -3.529492e+01 < Energy of MO: 1 occ -8.674527e-01 -2.360478e+01 < Energy of MO: 2 occ -5.619087e-01 -1.529044e+01 < Energy of MO: 3 occ -5.589446e-01 -1.520978e+01 < Energy of MO: 4 occ -5.100176e-01 -1.387840e+01 < Energy of MO: 5 occ -4.359994e-01 -1.186424e+01 < Energy of MO: 6 occ -4.344693e-01 -1.182261e+01 < Energy of MO: 7 unocc 1.382722e-01 3.762609e+00 < Energy of MO: 8 unocc 1.577435e-01 4.292455e+00 < Energy of MO: 9 unocc 1.632566e-01 4.442475e+00 < Energy of MO: 10 unocc 1.645365e-01 4.477303e+00 < Energy of MO: 11 unocc 1.855372e-01 5.048766e+00 < Energy of MO: 12 unocc 1.939120e-01 5.276657e+00 < Energy of MO: 13 unocc 1.949421e-01 5.304686e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.230226e+01 -3.347643e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.187781e+01 5.953303e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -3.551325e-02 3.119348e-02 5.318500e-03 4.756586e-02 -9.026571e-02 7.928592e-02 1.351828e-02 1.209004e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): -3.837943e-02 6.810783e-02 -9.484530e-03 7.875032e-02 -9.755079e-02 1.731129e-01 -2.410728e-02 2.001634e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: 2.866172e-03 -3.691435e-02 1.480303e-02 3.987498e-02 7.285085e-03 -9.382695e-02 3.762556e-02 1.013521e-01 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.567068e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.574031e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.617801e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.614719e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.520906e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.583412e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.597910e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.476245e-02 < < < actual energy change = -4.400268e-04 < expected energy change = -3.200113e-04 < actual/expected energy change = 1.375035 < < ====== Optimization Logs ====== < Energy difference: -4.400268e-04 [a.u.] < Max gradient: 1.108484e-02 [a.u.] < Rms gradient: 4.301842e-03 [a.u.] < < < < ========== START: BFGS step 9 < < Lowest eigenvalue of the augmented Hessian = -0.000319 < 2nd lowest eigenvalue of the augmented Hessian = 0.073679 < 3rd lowest eigenvalue of the augmented Hessian = 0.473282 < Calculated RFO step size = 0.040350 < Trust radius is 0.300000 < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 2.710328e-02 9.589648e-02 -9.561062e-02 1.434244e-02 5.074623e-02 -5.059496e-02 < Atom coordinates: 1 C 2.867218e+00 3.755316e-02 -9.672735e-02 1.517266e+00 1.987228e-02 -5.118591e-02 < Atom coordinates: 2 H -7.024696e-01 2.030279e+00 -8.988630e-02 -3.717309e-01 1.074378e+00 -4.756578e-02 < Atom coordinates: 3 H -7.459381e-01 -8.516063e-01 -1.759499e+00 -3.947334e-01 -4.506506e-01 -9.310865e-01 < Atom coordinates: 4 H -7.465844e-01 -8.422069e-01 1.585772e+00 -3.950755e-01 -4.456767e-01 8.391542e-01 < Atom coordinates: 5 H 3.681685e+00 9.949375e-01 -1.734794e+00 1.948264e+00 5.264983e-01 -9.180133e-01 < Atom coordinates: 6 H 3.675116e+00 9.305446e-01 1.574508e+00 1.944788e+00 4.924230e-01 8.331937e-01 < Atom coordinates: 7 H 3.532238e+00 -1.907849e+00 -1.396534e-01 1.869180e+00 -1.009590e+00 -7.390137e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.447532e+00 6.517451e-02 -9.571775e-02 7.660010e-01 3.448886e-02 -5.065165e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.447532e+00 6.517495e-02 -9.571788e-02 7.660010e-01 3.448910e-02 -5.065172e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.293208e+00 -3.519026e+01 < Energy of MO: 1 occ -8.686820e-01 -2.363823e+01 < Energy of MO: 2 occ -5.597360e-01 -1.523131e+01 < Energy of MO: 3 occ -5.582513e-01 -1.519091e+01 < Energy of MO: 4 occ -5.084849e-01 -1.383669e+01 < Energy of MO: 5 occ -4.365182e-01 -1.187836e+01 < Energy of MO: 6 occ -4.353309e-01 -1.184605e+01 < Energy of MO: 7 unocc 1.374229e-01 3.739497e+00 < Energy of MO: 8 unocc 1.576362e-01 4.289533e+00 < Energy of MO: 9 unocc 1.636189e-01 4.452333e+00 < Energy of MO: 10 unocc 1.646008e-01 4.479051e+00 < Energy of MO: 11 unocc 1.849346e-01 5.032366e+00 < Energy of MO: 12 unocc 1.936462e-01 5.269423e+00 < Energy of MO: 13 unocc 1.944621e-01 5.291627e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.230247e+01 -3.347700e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.183052e+01 5.940434e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -3.451990e-02 1.981613e-02 -5.051506e-05 3.980333e-02 -8.774084e-02 5.036760e-02 -1.283965e-04 1.011700e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): -4.040300e-02 4.436722e-02 -7.196416e-03 6.043709e-02 -1.026942e-01 1.127703e-01 -1.829147e-02 1.536158e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: 5.883104e-03 -2.455109e-02 7.145901e-03 2.623797e-02 1.495336e-02 -6.240266e-02 1.816307e-02 6.669027e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.561188e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.571092e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.483307e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.654367e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.578339e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.591336e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.614174e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.401277e-02 < < < actual energy change = -2.107817e-04 < expected energy change = -1.595973e-04 < actual/expected energy change = 1.320710 < < ====== Optimization Logs ====== < Energy difference: -2.107817e-04 [a.u.] < Max gradient: 8.945952e-03 [a.u.] < Rms gradient: 3.004880e-03 [a.u.] < < < < ========== START: BFGS step 10 < < Lowest eigenvalue of the augmented Hessian = -0.000117 < 2nd lowest eigenvalue of the augmented Hessian = 0.074850 < 3rd lowest eigenvalue of the augmented Hessian = 0.382434 < Calculated RFO step size = 0.018772 < Trust radius is 0.300000 < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 2.068135e-02 9.468658e-02 -9.391832e-02 1.094410e-02 5.010598e-02 -4.969944e-02 < Atom coordinates: 1 C 2.871406e+00 3.817904e-02 -9.556088e-02 1.519483e+00 2.020348e-02 -5.056864e-02 < Atom coordinates: 2 H -7.029111e-01 2.031096e+00 -9.235782e-02 -3.719645e-01 1.074809e+00 -4.887365e-02 < Atom coordinates: 3 H -7.538258e-01 -8.496027e-01 -1.761431e+00 -3.989074e-01 -4.495904e-01 -9.321091e-01 < Atom coordinates: 4 H -7.504049e-01 -8.423871e-01 1.586551e+00 -3.970972e-01 -4.457720e-01 8.395665e-01 < Atom coordinates: 5 H 3.683091e+00 9.979163e-01 -1.740202e+00 1.949008e+00 5.280746e-01 -9.208750e-01 < Atom coordinates: 6 H 3.677838e+00 9.300905e-01 1.578704e+00 1.946228e+00 4.921827e-01 8.354139e-01 < Atom coordinates: 7 H 3.542492e+00 -1.912429e+00 -1.376752e-01 1.874606e+00 -1.012014e+00 -7.285460e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.446715e+00 6.496080e-02 -9.467168e-02 7.655684e-01 3.437578e-02 -5.009809e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.446715e+00 6.496123e-02 -9.467170e-02 7.655683e-01 3.437600e-02 -5.009810e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.290562e+00 -3.511826e+01 < Energy of MO: 1 occ -8.688753e-01 -2.364349e+01 < Energy of MO: 2 occ -5.586223e-01 -1.520101e+01 < Energy of MO: 3 occ -5.577097e-01 -1.517617e+01 < Energy of MO: 4 occ -5.071745e-01 -1.380103e+01 < Energy of MO: 5 occ -4.369406e-01 -1.188985e+01 < Energy of MO: 6 occ -4.357386e-01 -1.185714e+01 < Energy of MO: 7 unocc 1.369320e-01 3.726139e+00 < Energy of MO: 8 unocc 1.573426e-01 4.281543e+00 < Energy of MO: 9 unocc 1.638798e-01 4.459432e+00 < Energy of MO: 10 unocc 1.645675e-01 4.478145e+00 < Energy of MO: 11 unocc 1.843091e-01 5.015346e+00 < Energy of MO: 12 unocc 1.934167e-01 5.263180e+00 < Energy of MO: 13 unocc 1.941210e-01 5.282344e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.230255e+01 -3.347721e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.179718e+01 5.931362e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -2.148940e-02 1.520839e-02 -2.853409e-03 2.648077e-02 -5.462061e-02 3.865588e-02 -7.252643e-03 6.730742e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): -3.211605e-02 3.851939e-02 -3.929090e-03 5.030529e-02 -8.163088e-02 9.790653e-02 -9.986753e-03 1.278633e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: 1.062666e-02 -2.331100e-02 1.075682e-03 2.564148e-02 2.701027e-02 -5.925065e-02 2.734111e-03 6.517415e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.559740e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.573375e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.463355e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.649813e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.607069e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.603292e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.619648e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.387971e-02 < < < actual energy change = -7.789505e-05 < expected energy change = -5.837057e-05 < actual/expected energy change = 1.334492 < < ====== Optimization Logs ====== < Energy difference: -7.789505e-05 [a.u.] < Max gradient: 3.914513e-03 [a.u.] < Rms gradient: 1.806713e-03 [a.u.] < < < < ========== START: BFGS step 11 < < Lowest eigenvalue of the augmented Hessian = -0.000045 < 2nd lowest eigenvalue of the augmented Hessian = 0.076116 < 3rd lowest eigenvalue of the augmented Hessian = 0.309755 < Calculated RFO step size = 0.010569 < Trust radius is 0.300000 < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 1.816088e-02 9.542341e-02 -9.244120e-02 9.610324e-03 5.049589e-02 -4.891778e-02 < Atom coordinates: 1 C 2.872998e+00 3.786914e-02 -9.609028e-02 1.520325e+00 2.003949e-02 -5.084879e-02 < Atom coordinates: 2 H -7.038265e-01 2.032729e+00 -9.309600e-02 -3.724490e-01 1.075674e+00 -4.926428e-02 < Atom coordinates: 3 H -7.569725e-01 -8.496764e-01 -1.761623e+00 -4.005726e-01 -4.496294e-01 -9.322109e-01 < Atom coordinates: 4 H -7.515598e-01 -8.424303e-01 1.584795e+00 -3.977083e-01 -4.457949e-01 8.386375e-01 < Atom coordinates: 5 H 3.682260e+00 9.989698e-01 -1.742805e+00 1.948568e+00 5.286320e-01 -9.222526e-01 < Atom coordinates: 6 H 3.679281e+00 9.316281e-01 1.582829e+00 1.946991e+00 4.929964e-01 8.375973e-01 < Atom coordinates: 7 H 3.548027e+00 -1.916964e+00 -1.374595e-01 1.877535e+00 -1.014413e+00 -7.274043e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.446375e+00 6.511703e-02 -9.432489e-02 7.653886e-01 3.445845e-02 -4.991458e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.446375e+00 6.511747e-02 -9.432487e-02 7.653885e-01 3.445868e-02 -4.991457e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.289235e+00 -3.508216e+01 < Energy of MO: 1 occ -8.687101e-01 -2.363899e+01 < Energy of MO: 2 occ -5.580299e-01 -1.518489e+01 < Energy of MO: 3 occ -5.575079e-01 -1.517068e+01 < Energy of MO: 4 occ -5.066082e-01 -1.378562e+01 < Energy of MO: 5 occ -4.369574e-01 -1.189031e+01 < Energy of MO: 6 occ -4.359078e-01 -1.186175e+01 < Energy of MO: 7 unocc 1.367227e-01 3.720444e+00 < Energy of MO: 8 unocc 1.571394e-01 4.276014e+00 < Energy of MO: 9 unocc 1.640182e-01 4.463199e+00 < Energy of MO: 10 unocc 1.643550e-01 4.472362e+00 < Energy of MO: 11 unocc 1.840164e-01 5.007380e+00 < Energy of MO: 12 unocc 1.933502e-01 5.261369e+00 < Energy of MO: 13 unocc 1.938362e-01 5.274594e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.230258e+01 -3.347730e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.177998e+01 5.926680e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -9.090238e-03 1.384937e-02 -2.926797e-03 1.682271e-02 -2.310508e-02 3.520159e-02 -7.439178e-03 4.275908e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): -2.168884e-02 3.806691e-02 -1.990107e-03 4.385722e-02 -5.512754e-02 9.675646e-02 -5.058350e-03 1.114740e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: 1.259860e-02 -2.421754e-02 -9.366896e-04 2.731468e-02 3.202246e-02 -6.155487e-02 -2.380828e-03 6.942699e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.559730e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.574412e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.475591e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.629275e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.613154e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.611488e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.615692e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.396216e-02 < < < actual energy change = -3.013499e-05 < expected energy change = -2.239544e-05 < actual/expected energy change = 1.345586 < < ====== Optimization Logs ====== < Energy difference: -3.013499e-05 [a.u.] < Max gradient: 2.348107e-03 [a.u.] < Rms gradient: 1.224477e-03 [a.u.] < < < < ========== START: BFGS step 12 < < Lowest eigenvalue of the augmented Hessian = -0.000022 < 2nd lowest eigenvalue of the augmented Hessian = 0.075118 < 3rd lowest eigenvalue of the augmented Hessian = 0.260063 < Calculated RFO step size = 0.007479 < Trust radius is 0.300000 < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 1.839266e-02 9.631549e-02 -9.176618e-02 9.732976e-03 5.096796e-02 -4.856057e-02 < Atom coordinates: 1 C 2.873627e+00 3.690619e-02 -9.696523e-02 1.520658e+00 1.952992e-02 -5.131179e-02 < Atom coordinates: 2 H -7.048107e-01 2.034009e+00 -9.344528e-02 -3.729697e-01 1.076351e+00 -4.944911e-02 < Atom coordinates: 3 H -7.590835e-01 -8.495590e-01 -1.761138e+00 -4.016897e-01 -4.495673e-01 -9.319542e-01 < Atom coordinates: 4 H -7.523562e-01 -8.422510e-01 1.582819e+00 -3.981297e-01 -4.457000e-01 8.375918e-01 < Atom coordinates: 5 H 3.680303e+00 9.989028e-01 -1.743835e+00 1.947532e+00 5.285966e-01 -9.227976e-01 < Atom coordinates: 6 H 3.679957e+00 9.327286e-01 1.585819e+00 1.947349e+00 4.935787e-01 8.391794e-01 < Atom coordinates: 7 H 3.552338e+00 -1.919502e+00 -1.373789e-01 1.879816e+00 -1.015757e+00 -7.269779e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.446690e+00 6.509109e-02 -9.439804e-02 7.655554e-01 3.444472e-02 -4.995329e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.446690e+00 6.509153e-02 -9.439803e-02 7.655553e-01 3.444495e-02 -4.995329e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.288715e+00 -3.506801e+01 < Energy of MO: 1 occ -8.685434e-01 -2.363446e+01 < Energy of MO: 2 occ -5.577130e-01 -1.517627e+01 < Energy of MO: 3 occ -5.574512e-01 -1.516914e+01 < Energy of MO: 4 occ -5.065778e-01 -1.378479e+01 < Energy of MO: 5 occ -4.368090e-01 -1.188627e+01 < Energy of MO: 6 occ -4.358907e-01 -1.186128e+01 < Energy of MO: 7 unocc 1.366528e-01 3.718543e+00 < Energy of MO: 8 unocc 1.570582e-01 4.273804e+00 < Energy of MO: 9 unocc 1.640452e-01 4.463934e+00 < Energy of MO: 10 unocc 1.640953e-01 4.465295e+00 < Energy of MO: 11 unocc 1.839992e-01 5.006914e+00 < Energy of MO: 12 unocc 1.933011e-01 5.260033e+00 < Energy of MO: 13 unocc 1.936848e-01 5.270473e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.230260e+01 -3.347734e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.177290e+01 5.924756e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -1.344885e-03 1.344841e-02 -1.840038e-03 1.364017e-02 -3.418357e-03 3.418245e-02 -4.676911e-03 3.466985e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): -1.211475e-02 3.751546e-02 -1.327848e-03 3.944541e-02 -3.079263e-02 9.535482e-02 -3.375053e-03 1.002603e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: 1.076987e-02 -2.406705e-02 -5.121904e-04 2.637187e-02 2.737427e-02 -6.117236e-02 -1.301858e-03 6.703062e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.560402e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.572648e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.486787e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.606767e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.605456e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.614289e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.607916e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.409292e-02 < < < actual energy change = -1.590690e-05 < expected energy change = -1.084130e-05 < actual/expected energy change = 1.467251 < < ====== Optimization Logs ====== < Energy difference: -1.590690e-05 [a.u.] < Max gradient: 2.466850e-03 [a.u.] < Rms gradient: 9.633209e-04 [a.u.] < < < < ========== START: BFGS step 13 < < Lowest eigenvalue of the augmented Hessian = -0.000022 < 2nd lowest eigenvalue of the augmented Hessian = 0.070972 < 3rd lowest eigenvalue of the augmented Hessian = 0.206116 < Calculated RFO step size = 0.009318 < Trust radius is 0.300000 < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 2.027780e-02 9.740936e-02 -9.150669e-02 1.073055e-02 5.154681e-02 -4.842325e-02 < Atom coordinates: 1 C 2.874483e+00 3.502517e-02 -9.788201e-02 1.521111e+00 1.853452e-02 -5.179693e-02 < Atom coordinates: 2 H -7.059844e-01 2.035252e+00 -9.382872e-02 -3.735908e-01 1.077009e+00 -4.965202e-02 < Atom coordinates: 3 H -7.618983e-01 -8.487108e-01 -1.760050e+00 -4.031792e-01 -4.491184e-01 -9.313786e-01 < Atom coordinates: 4 H -7.538729e-01 -8.418977e-01 1.580434e+00 -3.989323e-01 -4.455131e-01 8.363299e-01 < Atom coordinates: 5 H 3.677119e+00 9.982327e-01 -1.744581e+00 1.945848e+00 5.282420e-01 -9.231927e-01 < Atom coordinates: 6 H 3.679962e+00 9.331876e-01 1.588448e+00 1.947352e+00 4.938216e-01 8.405702e-01 < Atom coordinates: 7 H 3.558282e+00 -1.920949e+00 -1.369231e-01 1.882961e+00 -1.016523e+00 -7.245657e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.447693e+00 6.480306e-02 -9.463856e-02 7.660861e-01 3.429230e-02 -5.008057e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.447693e+00 6.480347e-02 -9.463858e-02 7.660860e-01 3.429252e-02 -5.008058e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.288464e+00 -3.506118e+01 < Energy of MO: 1 occ -8.684517e-01 -2.363196e+01 < Energy of MO: 2 occ -5.575810e-01 -1.517267e+01 < Energy of MO: 3 occ -5.572872e-01 -1.516468e+01 < Energy of MO: 4 occ -5.068072e-01 -1.379104e+01 < Energy of MO: 5 occ -4.365967e-01 -1.188050e+01 < Energy of MO: 6 occ -4.357839e-01 -1.185838e+01 < Energy of MO: 7 unocc 1.366178e-01 3.717588e+00 < Energy of MO: 8 unocc 1.570461e-01 4.273476e+00 < Energy of MO: 9 unocc 1.637883e-01 4.456943e+00 < Energy of MO: 10 unocc 1.640306e-01 4.463535e+00 < Energy of MO: 11 unocc 1.841284e-01 5.010430e+00 < Energy of MO: 12 unocc 1.932001e-01 5.257286e+00 < Energy of MO: 13 unocc 1.936279e-01 5.268926e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.230261e+01 -3.347738e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.176925e+01 5.923761e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): 4.637727e-03 1.303836e-02 -2.940797e-04 1.384174e-02 1.178793e-02 3.314021e-02 -7.474762e-04 3.518220e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): -3.124079e-04 3.543399e-02 -1.177584e-03 3.545493e-02 -7.940619e-04 9.006424e-02 -2.993122e-03 9.011746e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: 4.950135e-03 -2.239563e-02 8.835047e-04 2.295319e-02 1.258199e-02 -5.692403e-02 2.245645e-03 5.834119e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.561965e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.567895e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.496712e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.576992e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.585903e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.612917e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.596445e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.429624e-02 < < < actual energy change = -1.578546e-05 < expected energy change = -1.081302e-05 < actual/expected energy change = 1.459857 < < ====== Optimization Logs ====== < Energy difference: -1.578546e-05 [a.u.] < Max gradient: 2.510158e-03 [a.u.] < Rms gradient: 8.512001e-04 [a.u.] < < < < ========== START: BFGS step 14 < < Lowest eigenvalue of the augmented Hessian = -0.000021 < 2nd lowest eigenvalue of the augmented Hessian = 0.062882 < 3rd lowest eigenvalue of the augmented Hessian = 0.164596 < Calculated RFO step size = 0.011127 < Trust radius is 0.300000 < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 2.305705e-02 9.868625e-02 -9.161520e-02 1.220127e-02 5.222252e-02 -4.848067e-02 < Atom coordinates: 1 C 2.875823e+00 3.231661e-02 -9.838825e-02 1.521820e+00 1.710121e-02 -5.206482e-02 < Atom coordinates: 2 H -7.069121e-01 2.036280e+00 -9.413044e-02 -3.740818e-01 1.077553e+00 -4.981168e-02 < Atom coordinates: 3 H -7.650623e-01 -8.470835e-01 -1.758317e+00 -4.048535e-01 -4.482573e-01 -9.304611e-01 < Atom coordinates: 4 H -7.562135e-01 -8.414897e-01 1.577932e+00 -4.001709e-01 -4.452972e-01 8.350054e-01 < Atom coordinates: 5 H 3.673257e+00 9.971943e-01 -1.745306e+00 1.943804e+00 5.276925e-01 -9.235760e-01 < Atom coordinates: 6 H 3.678773e+00 9.326691e-01 1.589915e+00 1.946723e+00 4.935472e-01 8.413470e-01 < Atom coordinates: 7 H 3.565645e+00 -1.921024e+00 -1.359811e-01 1.886858e+00 -1.016562e+00 -7.195810e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.449200e+00 6.427919e-02 -9.486350e-02 7.668838e-01 3.401508e-02 -5.019960e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.449201e+00 6.427954e-02 -9.486354e-02 7.668839e-01 3.401527e-02 -5.019963e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.288445e+00 -3.506066e+01 < Energy of MO: 1 occ -8.685335e-01 -2.363419e+01 < Energy of MO: 2 occ -5.575749e-01 -1.517251e+01 < Energy of MO: 3 occ -5.570860e-01 -1.515920e+01 < Energy of MO: 4 occ -5.071503e-01 -1.380037e+01 < Energy of MO: 5 occ -4.364012e-01 -1.187518e+01 < Energy of MO: 6 occ -4.356919e-01 -1.185588e+01 < Energy of MO: 7 unocc 1.365995e-01 3.717090e+00 < Energy of MO: 8 unocc 1.571082e-01 4.275166e+00 < Energy of MO: 9 unocc 1.635773e-01 4.451199e+00 < Energy of MO: 10 unocc 1.639795e-01 4.462144e+00 < Energy of MO: 11 unocc 1.843315e-01 5.015955e+00 < Energy of MO: 12 unocc 1.931387e-01 5.255613e+00 < Energy of MO: 13 unocc 1.936136e-01 5.268536e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.230263e+01 -3.347742e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.176880e+01 5.923639e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): 8.039159e-03 1.238253e-02 8.854065e-04 1.478983e-02 2.043351e-02 3.147327e-02 2.250479e-03 3.759201e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 1.183700e-02 3.173820e-02 -1.303426e-03 3.389878e-02 3.008665e-02 8.067049e-02 -3.312979e-03 8.616211e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -3.797837e-03 -1.935567e-02 2.188832e-03 1.984582e-02 -9.653140e-03 -4.919722e-02 5.563458e-03 5.044305e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.564262e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.561152e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.506856e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.543959e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.557140e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.606125e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.583428e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.456636e-02 < < < actual energy change = -1.521316e-05 < expected energy change = -1.049904e-05 < actual/expected energy change = 1.449004 < < ====== Optimization Logs ====== < Energy difference: -1.521316e-05 [a.u.] < Max gradient: 2.162986e-03 [a.u.] < Rms gradient: 8.142333e-04 [a.u.] < < < < ========== START: BFGS step 15 < < Lowest eigenvalue of the augmented Hessian = -0.000018 < 2nd lowest eigenvalue of the augmented Hessian = 0.054876 < 3rd lowest eigenvalue of the augmented Hessian = 0.142142 < Calculated RFO step size = 0.011244 < Trust radius is 0.300000 < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 2.541890e-02 1.000249e-01 -9.191638e-02 1.345110e-02 5.293088e-02 -4.864005e-02 < Atom coordinates: 1 C 2.877309e+00 2.935034e-02 -9.821241e-02 1.522606e+00 1.553153e-02 -5.197177e-02 < Atom coordinates: 2 H -7.070192e-01 2.036972e+00 -9.415494e-02 -3.741385e-01 1.077919e+00 -4.982465e-02 < Atom coordinates: 3 H -7.676029e-01 -8.451159e-01 -1.756160e+00 -4.061979e-01 -4.472161e-01 -9.293201e-01 < Atom coordinates: 4 H -7.588543e-01 -8.411854e-01 1.575698e+00 -4.015684e-01 -4.451361e-01 8.338237e-01 < Atom coordinates: 5 H 3.669689e+00 9.961539e-01 -1.746053e+00 1.941916e+00 5.271419e-01 -9.239716e-01 < Atom coordinates: 6 H 3.676318e+00 9.313469e-01 1.589683e+00 1.945424e+00 4.928476e-01 8.412241e-01 < Atom coordinates: 7 H 3.573109e+00 -1.919997e+00 -1.347746e-01 1.890808e+00 -1.016019e+00 -7.131964e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.450608e+00 6.368360e-02 -9.490937e-02 7.676287e-01 3.369991e-02 -5.022387e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.450608e+00 6.368389e-02 -9.490942e-02 7.676289e-01 3.370006e-02 -5.022390e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.288603e+00 -3.506495e+01 < Energy of MO: 1 occ -8.688027e-01 -2.364151e+01 < Energy of MO: 2 occ -5.575580e-01 -1.517205e+01 < Energy of MO: 3 occ -5.570214e-01 -1.515745e+01 < Energy of MO: 4 occ -5.074289e-01 -1.380795e+01 < Energy of MO: 5 occ -4.362733e-01 -1.187170e+01 < Energy of MO: 6 occ -4.357316e-01 -1.185696e+01 < Energy of MO: 7 unocc 1.365898e-01 3.716827e+00 < Energy of MO: 8 unocc 1.572252e-01 4.278349e+00 < Energy of MO: 9 unocc 1.635549e-01 4.450592e+00 < Energy of MO: 10 unocc 1.639305e-01 4.460812e+00 < Energy of MO: 11 unocc 1.845104e-01 5.020823e+00 < Energy of MO: 12 unocc 1.931980e-01 5.257228e+00 < Energy of MO: 13 unocc 1.935881e-01 5.267841e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.230264e+01 -3.347746e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.177103e+01 5.924245e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): 8.861243e-03 1.137228e-02 1.042985e-03 1.445469e-02 2.252304e-02 2.890545e-02 2.651004e-03 3.674017e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 2.082769e-02 2.727180e-02 -1.411998e-03 3.434440e-02 5.293871e-02 6.931803e-02 -3.588943e-03 8.729477e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -1.196644e-02 -1.589953e-02 2.454983e-03 2.005038e-02 -3.041567e-02 -4.041257e-02 6.239947e-03 5.096299e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.566361e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.554987e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.519701e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.515674e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.527175e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.594102e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.571350e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.485475e-02 < < < actual energy change = -1.272556e-05 < expected energy change = -9.130683e-06 < actual/expected energy change = 1.393714 < < ====== Optimization Logs ====== < Energy difference: -1.272556e-05 [a.u.] < Max gradient: 1.710260e-03 [a.u.] < Rms gradient: 7.745775e-04 [a.u.] < < < < ========== START: BFGS step 16 < < Lowest eigenvalue of the augmented Hessian = -0.000011 < 2nd lowest eigenvalue of the augmented Hessian = 0.052172 < 3rd lowest eigenvalue of the augmented Hessian = 0.132414 < Calculated RFO step size = 0.007703 < Trust radius is 0.300000 < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 2.597718e-02 1.009636e-01 -9.214918e-02 1.374653e-02 5.342764e-02 -4.876324e-02 < Atom coordinates: 1 C 2.878008e+00 2.733618e-02 -9.756361e-02 1.522976e+00 1.446568e-02 -5.162844e-02 < Atom coordinates: 2 H -7.060612e-01 2.037328e+00 -9.385670e-02 -3.736315e-01 1.078107e+00 -4.966682e-02 < Atom coordinates: 3 H -7.684339e-01 -8.437708e-01 -1.754442e+00 -4.066377e-01 -4.465043e-01 -9.284105e-01 < Atom coordinates: 4 H -7.605936e-01 -8.411240e-01 1.574394e+00 -4.024888e-01 -4.451037e-01 8.331335e-01 < Atom coordinates: 5 H 3.667722e+00 9.955747e-01 -1.746534e+00 1.940875e+00 5.268354e-01 -9.242262e-01 < Atom coordinates: 6 H 3.673682e+00 9.301093e-01 1.588172e+00 1.944029e+00 4.921926e-01 8.404245e-01 < Atom coordinates: 7 H 3.578067e+00 -1.918867e+00 -1.339114e-01 1.893431e+00 -1.015421e+00 -7.086284e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.451068e+00 6.329009e-02 -9.475715e-02 7.678724e-01 3.349167e-02 -5.014332e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.451069e+00 6.329034e-02 -9.475718e-02 7.678725e-01 3.349181e-02 -5.014334e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.288808e+00 -3.507054e+01 < Energy of MO: 1 occ -8.691054e-01 -2.364975e+01 < Energy of MO: 2 occ -5.575238e-01 -1.517111e+01 < Energy of MO: 3 occ -5.571049e-01 -1.515972e+01 < Energy of MO: 4 occ -5.075011e-01 -1.380992e+01 < Energy of MO: 5 occ -4.362409e-01 -1.187081e+01 < Energy of MO: 6 occ -4.359060e-01 -1.186170e+01 < Energy of MO: 7 unocc 1.365900e-01 3.716832e+00 < Energy of MO: 8 unocc 1.573313e-01 4.281237e+00 < Energy of MO: 9 unocc 1.637004e-01 4.454549e+00 < Energy of MO: 10 unocc 1.639150e-01 4.460391e+00 < Energy of MO: 11 unocc 1.845758e-01 5.022603e+00 < Energy of MO: 12 unocc 1.933400e-01 5.261090e+00 < Energy of MO: 13 unocc 1.935517e-01 5.266851e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.230265e+01 -3.347748e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.177412e+01 5.925088e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): 8.051598e-03 1.020517e-02 2.702631e-04 1.300180e-02 2.046512e-02 2.593895e-02 6.869403e-04 3.304728e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 2.268947e-02 2.382122e-02 -1.301405e-03 3.292349e-02 5.767090e-02 6.054751e-02 -3.307843e-03 8.368318e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -1.463788e-02 -1.361605e-02 1.571668e-03 2.005329e-02 -3.720578e-02 -3.460855e-02 3.994783e-03 5.097038e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.566814e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.552716e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.533192e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.503210e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.510045e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.581014e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.563133e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.504705e-02 < < < actual energy change = -7.530672e-06 < expected energy change = -5.539577e-06 < actual/expected energy change = 1.359431 < < ====== Optimization Logs ====== < Energy difference: -7.530672e-06 [a.u.] < Max gradient: 1.492191e-03 [a.u.] < Rms gradient: 6.115859e-04 [a.u.] < < < < ========== START: BFGS step 17 < < Lowest eigenvalue of the augmented Hessian = -0.000005 < 2nd lowest eigenvalue of the augmented Hessian = 0.053109 < 3rd lowest eigenvalue of the augmented Hessian = 0.127049 < Calculated RFO step size = 0.004389 < Trust radius is 0.300000 < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 2.512128e-02 1.013624e-01 -9.222003e-02 1.329361e-02 5.363867e-02 -4.880074e-02 < Atom coordinates: 1 C 2.877698e+00 2.643310e-02 -9.699638e-02 1.522812e+00 1.398779e-02 -5.132827e-02 < Atom coordinates: 2 H -7.045646e-01 2.037676e+00 -9.345883e-02 -3.728395e-01 1.078292e+00 -4.945628e-02 < Atom coordinates: 3 H -7.680642e-01 -8.432954e-01 -1.753561e+00 -4.064421e-01 -4.462527e-01 -9.279444e-01 < Atom coordinates: 4 H -7.612070e-01 -8.412351e-01 1.573912e+00 -4.028134e-01 -4.451624e-01 8.328781e-01 < Atom coordinates: 5 H 3.667046e+00 9.954087e-01 -1.746600e+00 1.940517e+00 5.267476e-01 -9.242608e-01 < Atom coordinates: 6 H 3.671828e+00 9.295828e-01 1.586638e+00 1.943048e+00 4.919140e-01 8.396124e-01 < Atom coordinates: 7 H 3.580510e+00 -1.918383e+00 -1.336038e-01 1.894724e+00 -1.015165e+00 -7.070007e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.450642e+00 6.310556e-02 -9.457552e-02 7.676466e-01 3.339403e-02 -5.004721e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.450642e+00 6.310579e-02 -9.457553e-02 7.676467e-01 3.339415e-02 -5.004721e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.288949e+00 -3.507435e+01 < Energy of MO: 1 occ -8.692860e-01 -2.365466e+01 < Energy of MO: 2 occ -5.574998e-01 -1.517046e+01 < Energy of MO: 3 occ -5.572225e-01 -1.516292e+01 < Energy of MO: 4 occ -5.074411e-01 -1.380829e+01 < Energy of MO: 5 occ -4.362582e-01 -1.187128e+01 < Energy of MO: 6 occ -4.360813e-01 -1.186647e+01 < Energy of MO: 7 unocc 1.365980e-01 3.717050e+00 < Energy of MO: 8 unocc 1.573843e-01 4.282679e+00 < Energy of MO: 9 unocc 1.638556e-01 4.458775e+00 < Energy of MO: 10 unocc 1.639296e-01 4.460788e+00 < Energy of MO: 11 unocc 1.845579e-01 5.022117e+00 < Energy of MO: 12 unocc 1.934579e-01 5.264300e+00 < Energy of MO: 13 unocc 1.935260e-01 5.266153e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.230265e+01 -3.347749e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.177630e+01 5.925681e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): 7.031893e-03 9.083593e-03 -5.300914e-04 1.149957e-02 1.787329e-02 2.308820e-02 -1.347358e-03 2.922900e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 1.919406e-02 2.162884e-02 -1.047762e-03 2.893642e-02 4.878645e-02 5.497505e-02 -2.663145e-03 7.354907e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -1.216217e-02 -1.254525e-02 5.176704e-04 1.748055e-02 -3.091315e-02 -3.188685e-02 1.315787e-03 4.443113e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.565679e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.553929e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.544440e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.503848e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.507084e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.570201e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.557584e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.512923e-02 < < < actual energy change = -3.787475e-06 < expected energy change = -2.735251e-06 < actual/expected energy change = 1.384690 < < ====== Optimization Logs ====== < Energy difference: -3.787475e-06 [a.u.] < Max gradient: 1.182928e-03 [a.u.] < Rms gradient: 3.801578e-04 [a.u.] < < < < ========== START: BFGS step 18 < < Lowest eigenvalue of the augmented Hessian = -0.000003 < 2nd lowest eigenvalue of the augmented Hessian = 0.053532 < 3rd lowest eigenvalue of the augmented Hessian = 0.120284 < Calculated RFO step size = 0.003518 < Trust radius is 0.300000 < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 2.379870e-02 1.014000e-01 -9.220333e-02 1.259373e-02 5.365859e-02 -4.879190e-02 < Atom coordinates: 1 C 2.876777e+00 2.597255e-02 -9.669763e-02 1.522325e+00 1.374408e-02 -5.117018e-02 < Atom coordinates: 2 H -7.028473e-01 2.038274e+00 -9.310674e-02 -3.719308e-01 1.078608e+00 -4.926997e-02 < Atom coordinates: 3 H -7.674367e-01 -8.432737e-01 -1.753277e+00 -4.061100e-01 -4.462412e-01 -9.277943e-01 < Atom coordinates: 4 H -7.612976e-01 -8.414137e-01 1.573817e+00 -4.028613e-01 -4.452570e-01 8.328282e-01 < Atom coordinates: 5 H 3.666664e+00 9.953591e-01 -1.746321e+00 1.940315e+00 5.267214e-01 -9.241135e-01 < Atom coordinates: 6 H 3.670604e+00 9.296359e-01 1.585520e+00 1.942400e+00 4.919421e-01 8.390211e-01 < Atom coordinates: 7 H 3.582105e+00 -1.918405e+00 -1.336215e-01 1.895568e+00 -1.015176e+00 -7.070946e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.449821e+00 6.295082e-02 -9.446009e-02 7.672122e-01 3.331214e-02 -4.998613e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.449821e+00 6.295103e-02 -9.446009e-02 7.672122e-01 3.331225e-02 -4.998612e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.289023e+00 -3.507639e+01 < Energy of MO: 1 occ -8.693445e-01 -2.365626e+01 < Energy of MO: 2 occ -5.574976e-01 -1.517040e+01 < Energy of MO: 3 occ -5.573083e-01 -1.516525e+01 < Energy of MO: 4 occ -5.073630e-01 -1.380616e+01 < Energy of MO: 5 occ -4.362798e-01 -1.187187e+01 < Energy of MO: 6 occ -4.361895e-01 -1.186942e+01 < Energy of MO: 7 unocc 1.366099e-01 3.717374e+00 < Energy of MO: 8 unocc 1.573974e-01 4.283035e+00 < Energy of MO: 9 unocc 1.639165e-01 4.460432e+00 < Energy of MO: 10 unocc 1.639839e-01 4.462265e+00 < Energy of MO: 11 unocc 1.845198e-01 5.021080e+00 < Energy of MO: 12 unocc 1.934956e-01 5.265326e+00 < Energy of MO: 13 unocc 1.935410e-01 5.266560e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.230265e+01 -3.347750e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.177745e+01 5.925994e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): 5.946456e-03 7.901677e-03 -9.138588e-04 9.931363e-03 1.511439e-02 2.008406e-02 -2.322798e-03 2.524301e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 1.334472e-02 1.954893e-02 -7.617151e-04 2.368170e-02 3.391891e-02 4.968844e-02 -1.936087e-03 6.019288e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -7.398269e-03 -1.164726e-02 -1.521436e-04 1.379913e-02 -1.880453e-02 -2.960438e-02 -3.867106e-04 3.507391e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.563769e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.556616e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.553463e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.509799e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.511354e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.560731e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.551966e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.516534e-02 < < < actual energy change = -2.404721e-06 < expected energy change = -1.674613e-06 < actual/expected energy change = 1.435986 < < ====== Optimization Logs ====== < Energy difference: -2.404721e-06 [a.u.] < Max gradient: 6.399565e-04 [a.u.] < Rms gradient: 2.601308e-04 [a.u.] < < < < ========== START: BFGS step 19 < < Lowest eigenvalue of the augmented Hessian = -0.000003 < 2nd lowest eigenvalue of the augmented Hessian = 0.052582 < 3rd lowest eigenvalue of the augmented Hessian = 0.108102 < Calculated RFO step size = 0.003780 < Trust radius is 0.300000 < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 2.244581e-02 1.011644e-01 -9.215292e-02 1.187781e-02 5.353389e-02 -4.876522e-02 < Atom coordinates: 1 C 2.875524e+00 2.551670e-02 -9.664016e-02 1.521662e+00 1.350286e-02 -5.113977e-02 < Atom coordinates: 2 H -7.008577e-01 2.039223e+00 -9.283473e-02 -3.708779e-01 1.079110e+00 -4.912602e-02 < Atom coordinates: 3 H -7.669990e-01 -8.434265e-01 -1.753457e+00 -4.058784e-01 -4.463221e-01 -9.278896e-01 < Atom coordinates: 4 H -7.612775e-01 -8.416349e-01 1.573976e+00 -4.028507e-01 -4.453740e-01 8.329122e-01 < Atom coordinates: 5 H 3.666051e+00 9.952726e-01 -1.745741e+00 1.939991e+00 5.266756e-01 -9.238065e-01 < Atom coordinates: 6 H 3.669672e+00 9.300792e-01 1.584757e+00 1.941907e+00 4.921767e-01 8.386171e-01 < Atom coordinates: 7 H 3.583810e+00 -1.918645e+00 -1.337968e-01 1.896470e+00 -1.015303e+00 -7.080220e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.448867e+00 6.269778e-02 -9.442061e-02 7.667075e-01 3.317824e-02 -4.996524e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.448867e+00 6.269797e-02 -9.442061e-02 7.667075e-01 3.317833e-02 -4.996523e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.289055e+00 -3.507726e+01 < Energy of MO: 1 occ -8.693112e-01 -2.365535e+01 < Energy of MO: 2 occ -5.575111e-01 -1.517077e+01 < Energy of MO: 3 occ -5.573575e-01 -1.516659e+01 < Energy of MO: 4 occ -5.073095e-01 -1.380471e+01 < Energy of MO: 5 occ -4.362862e-01 -1.187205e+01 < Energy of MO: 6 occ -4.362286e-01 -1.187048e+01 < Energy of MO: 7 unocc 1.366243e-01 3.717766e+00 < Energy of MO: 8 unocc 1.573855e-01 4.282712e+00 < Energy of MO: 9 unocc 1.639192e-01 4.460504e+00 < Energy of MO: 10 unocc 1.640254e-01 4.463393e+00 < Energy of MO: 11 unocc 1.844875e-01 5.020199e+00 < Energy of MO: 12 unocc 1.934899e-01 5.265170e+00 < Energy of MO: 13 unocc 1.935628e-01 5.267153e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.230266e+01 -3.347750e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.177788e+01 5.926111e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): 4.256047e-03 6.464258e-03 -8.293260e-04 7.783852e-03 1.081779e-02 1.643051e-02 -2.107937e-03 1.978458e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 6.120080e-03 1.664318e-02 -4.481098e-04 1.773842e-02 1.555569e-02 4.230276e-02 -1.138982e-03 4.508659e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -1.864033e-03 -1.017893e-02 -3.812163e-04 1.035521e-02 -4.737900e-03 -2.587225e-02 -9.689553e-04 2.632033e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.561556e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.559767e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.560528e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.517773e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.519273e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.551077e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.544927e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.519649e-02 < < < actual energy change = -1.972818e-06 < expected energy change = -1.382747e-06 < actual/expected energy change = 1.426738 < < ====== Optimization Logs ====== < Energy difference: -1.972818e-06 [a.u.] < Max gradient: 5.021458e-04 [a.u.] < Rms gradient: 2.523271e-04 [a.u.] < < < < ========== START: BFGS step 20 < < Lowest eigenvalue of the augmented Hessian = -0.000002 < 2nd lowest eigenvalue of the augmented Hessian = 0.049845 < 3rd lowest eigenvalue of the augmented Hessian = 0.095474 < Calculated RFO step size = 0.003705 < Trust radius is 0.300000 < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 2.154565e-02 1.007266e-01 -9.209590e-02 1.140146e-02 5.330223e-02 -4.873505e-02 < Atom coordinates: 1 C 2.874413e+00 2.495956e-02 -9.676399e-02 1.521074e+00 1.320803e-02 -5.120530e-02 < Atom coordinates: 2 H -6.988964e-01 2.040303e+00 -9.269954e-02 -3.698400e-01 1.079682e+00 -4.905448e-02 < Atom coordinates: 3 H -7.670260e-01 -8.435965e-01 -1.754058e+00 -4.058927e-01 -4.464120e-01 -9.282076e-01 < Atom coordinates: 4 H -7.613665e-01 -8.418572e-01 1.574383e+00 -4.028978e-01 -4.454916e-01 8.331274e-01 < Atom coordinates: 5 H 3.665144e+00 9.951319e-01 -1.745033e+00 1.939511e+00 5.266011e-01 -9.234319e-01 < Atom coordinates: 6 H 3.668988e+00 9.307165e-01 1.584391e+00 1.941545e+00 4.925140e-01 8.384238e-01 < Atom coordinates: 7 H 3.585565e+00 -1.918835e+00 -1.340134e-01 1.897399e+00 -1.015404e+00 -7.091682e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.448131e+00 6.233373e-02 -9.444506e-02 7.663181e-01 3.298559e-02 -4.997817e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.448131e+00 6.233388e-02 -9.444505e-02 7.663181e-01 3.298567e-02 -4.997817e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.289050e+00 -3.507713e+01 < Energy of MO: 1 occ -8.692141e-01 -2.365271e+01 < Energy of MO: 2 occ -5.575229e-01 -1.517109e+01 < Energy of MO: 3 occ -5.573770e-01 -1.516712e+01 < Energy of MO: 4 occ -5.072965e-01 -1.380435e+01 < Energy of MO: 5 occ -4.362630e-01 -1.187142e+01 < Energy of MO: 6 occ -4.362130e-01 -1.187005e+01 < Energy of MO: 7 unocc 1.366380e-01 3.718140e+00 < Energy of MO: 8 unocc 1.573580e-01 4.281963e+00 < Energy of MO: 9 unocc 1.638992e-01 4.459960e+00 < Energy of MO: 10 unocc 1.640181e-01 4.463196e+00 < Energy of MO: 11 unocc 1.844722e-01 5.019783e+00 < Energy of MO: 12 unocc 1.934808e-01 5.264922e+00 < Energy of MO: 13 unocc 1.935548e-01 5.266935e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.230266e+01 -3.347750e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.177769e+01 5.926059e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): 1.835136e-03 4.939707e-03 -3.645325e-04 5.282170e-03 4.664452e-03 1.255549e-02 -9.265494e-04 1.342594e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): -5.708373e-04 1.300609e-02 -1.251564e-04 1.301921e-02 -1.450924e-03 3.305819e-02 -3.181159e-04 3.309154e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: 2.405974e-03 -8.066381e-03 -2.393761e-04 8.420957e-03 6.115376e-03 -2.050270e-02 -6.084335e-04 2.140394e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.559856e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.562243e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.563819e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.525045e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.527840e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.542627e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.537941e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.523719e-02 < < < actual energy change = -1.505934e-06 < expected energy change = -1.069897e-06 < actual/expected energy change = 1.407551 < < ====== Optimization Logs ====== < Energy difference: -1.505934e-06 [a.u.] < Max gradient: 5.193113e-04 [a.u.] < Rms gradient: 2.500944e-04 [a.u.] < < < < ========== START: BFGS step 21 < < Lowest eigenvalue of the augmented Hessian = -0.000001 < 2nd lowest eigenvalue of the augmented Hessian = 0.045903 < 3rd lowest eigenvalue of the augmented Hessian = 0.090581 < Calculated RFO step size = 0.003058 < Trust radius is 0.300000 < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 2.128623e-02 1.002392e-01 -9.204283e-02 1.126419e-02 5.304428e-02 -4.870697e-02 < Atom coordinates: 1 C 2.873840e+00 2.437232e-02 -9.691780e-02 1.520771e+00 1.289728e-02 -5.128669e-02 < Atom coordinates: 2 H -6.972741e-01 2.041137e+00 -9.267774e-02 -3.689816e-01 1.080123e+00 -4.904295e-02 < Atom coordinates: 3 H -7.674564e-01 -8.436875e-01 -1.754857e+00 -4.061204e-01 -4.464602e-01 -9.286301e-01 < Atom coordinates: 4 H -7.616310e-01 -8.420343e-01 1.574932e+00 -4.030377e-01 -4.455854e-01 8.334183e-01 < Atom coordinates: 5 H 3.664185e+00 9.950138e-01 -1.744479e+00 1.939003e+00 5.265386e-01 -9.231386e-01 < Atom coordinates: 6 H 3.668479e+00 9.313220e-01 1.584330e+00 1.941275e+00 4.928344e-01 8.383912e-01 < Atom coordinates: 7 H 3.586939e+00 -1.918813e+00 -1.341785e-01 1.898126e+00 -1.015392e+00 -7.100419e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.447827e+00 6.194048e-02 -9.448192e-02 7.661569e-01 3.277749e-02 -4.999768e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.447827e+00 6.194058e-02 -9.448192e-02 7.661569e-01 3.277754e-02 -4.999768e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.289026e+00 -3.507646e+01 < Energy of MO: 1 occ -8.691048e-01 -2.364974e+01 < Energy of MO: 2 occ -5.575278e-01 -1.517122e+01 < Energy of MO: 3 occ -5.573802e-01 -1.516721e+01 < Energy of MO: 4 occ -5.073049e-01 -1.380458e+01 < Energy of MO: 5 occ -4.362324e-01 -1.187058e+01 < Energy of MO: 6 occ -4.361719e-01 -1.186894e+01 < Energy of MO: 7 unocc 1.366484e-01 3.718423e+00 < Energy of MO: 8 unocc 1.573277e-01 4.281138e+00 < Energy of MO: 9 unocc 1.638718e-01 4.459214e+00 < Energy of MO: 10 unocc 1.639890e-01 4.462404e+00 < Energy of MO: 11 unocc 1.844678e-01 5.019665e+00 < Energy of MO: 12 unocc 1.934671e-01 5.264550e+00 < Energy of MO: 13 unocc 1.935376e-01 5.266469e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.230266e+01 -3.347751e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.177720e+01 5.925926e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -7.489446e-04 3.613202e-03 1.677254e-04 3.693816e-03 -1.903628e-03 9.183845e-03 4.263155e-04 9.388746e-03 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): -4.922321e-03 9.397572e-03 1.931816e-04 1.061042e-02 -1.251130e-02 2.388625e-02 4.910188e-04 2.696899e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: 4.173377e-03 -5.784371e-03 -2.545623e-05 7.132788e-03 1.060767e-02 -1.470241e-02 -6.470330e-05 1.812974e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.559235e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.563406e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.562987e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.529885e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.534470e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.537004e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.533309e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.528758e-02 < < < actual energy change = -1.011309e-06 < expected energy change = -7.265312e-07 < actual/expected energy change = 1.391970 < < ====== Optimization Logs ====== < Energy difference: -1.011309e-06 [a.u.] < Max gradient: 4.522702e-04 [a.u.] < Rms gradient: 2.104509e-04 [a.u.] < < < < ========== START: BFGS step 22 < < Lowest eigenvalue of the augmented Hessian = -0.000001 < 2nd lowest eigenvalue of the augmented Hessian = 0.043287 < 3rd lowest eigenvalue of the augmented Hessian = 0.089778 < Calculated RFO step size = 0.002218 < Trust radius is 0.300000 < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 2.145595e-02 9.983076e-02 -9.199526e-02 1.135400e-02 5.282816e-02 -4.868179e-02 < Atom coordinates: 1 C 2.873812e+00 2.387958e-02 -9.697962e-02 1.520756e+00 1.263653e-02 -5.131940e-02 < Atom coordinates: 2 H -6.960428e-01 2.041507e+00 -9.268236e-02 -3.683300e-01 1.080319e+00 -4.904539e-02 < Atom coordinates: 3 H -7.679994e-01 -8.436859e-01 -1.755560e+00 -4.064078e-01 -4.464593e-01 -9.290022e-01 < Atom coordinates: 4 H -7.619906e-01 -8.421400e-01 1.575439e+00 -4.032281e-01 -4.456413e-01 8.336865e-01 < Atom coordinates: 5 H 3.663427e+00 9.949986e-01 -1.744246e+00 1.938602e+00 5.265306e-01 -9.230152e-01 < Atom coordinates: 6 H 3.668032e+00 9.317891e-01 1.584399e+00 1.941039e+00 4.930816e-01 8.384277e-01 < Atom coordinates: 7 H 3.587673e+00 -1.918630e+00 -1.342655e-01 1.898515e+00 -1.015295e+00 -7.105023e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.447879e+00 6.161074e-02 -9.448714e-02 7.661844e-01 3.260300e-02 -5.000044e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.447879e+00 6.161081e-02 -9.448714e-02 7.661843e-01 3.260303e-02 -5.000044e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.289005e+00 -3.507588e+01 < Energy of MO: 1 occ -8.690247e-01 -2.364755e+01 < Energy of MO: 2 occ -5.575282e-01 -1.517124e+01 < Energy of MO: 3 occ -5.573856e-01 -1.516735e+01 < Energy of MO: 4 occ -5.073051e-01 -1.380458e+01 < Energy of MO: 5 occ -4.362141e-01 -1.187008e+01 < Energy of MO: 6 occ -4.361427e-01 -1.186814e+01 < Energy of MO: 7 unocc 1.366557e-01 3.718622e+00 < Energy of MO: 8 unocc 1.573044e-01 4.280505e+00 < Energy of MO: 9 unocc 1.638606e-01 4.458909e+00 < Energy of MO: 10 unocc 1.639624e-01 4.461679e+00 < Energy of MO: 11 unocc 1.844616e-01 5.019494e+00 < Energy of MO: 12 unocc 1.934591e-01 5.264332e+00 < Energy of MO: 13 unocc 1.935232e-01 5.266075e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.230266e+01 -3.347751e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.177680e+01 5.925818e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -2.651745e-03 2.628576e-03 4.911031e-04 3.765945e-03 -6.740065e-03 6.681174e-03 1.248260e-03 9.572080e-03 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): -6.524292e-03 6.499504e-03 4.863049e-04 9.222062e-03 -1.658310e-02 1.652009e-02 1.236064e-03 2.344015e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: 3.872547e-03 -3.870928e-03 4.798208e-06 5.475466e-03 9.843034e-03 -9.838921e-03 1.219583e-05 1.391725e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.559578e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.563503e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.559830e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.532453e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.538347e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.534452e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.531996e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.533725e-02 < < < actual energy change = -6.340346e-07 < expected energy change = -4.515859e-07 < actual/expected energy change = 1.404018 < < ====== Optimization Logs ====== < Energy difference: -6.340346e-07 [a.u.] < Max gradient: 3.002884e-04 [a.u.] < Rms gradient: 1.551034e-04 [a.u.] < < < Geometry otimization met convergence criterion(^^b < < < ********** DONE: Geometry optimization ********** > Error in pm3::Pm3Pddg::DoSCF: SCF did not met convergence criterion. maxIterationsSCF=50 > > key value pairs: > backtrace: > ../src/molds(+0x2a18f) [0x5604cac0818f] > ../src/molds(+0x2a302) [0x5604cac08302] > ../src/molds(+0x1edc5) [0x5604cabfcdc5] > ../src/molds(+0xe645d) [0x5604cacc445d] > ../src/molds(+0xed58f) [0x5604caccb58f] > ../src/molds(+0xe6900) [0x5604cacc4900] > ../src/molds(+0xf332a) [0x5604cacd132a] > ../src/molds(+0xf36a0) [0x5604cacd16a0] > ../src/molds(+0x29292) [0x5604cac07292] > /lib/x86_64-linux-gnu/libc.so.6(__libc_start_main+0xea) [0x7f5d05aeed0a] > ../src/molds(+0x2939a) [0x5604cac0739a] < >>>>> The MolDS finished normally! <<<<< > >>>>> The MolDS finished abnormally.............. <<<<< MPI processes: 2 MKL_NUM_THREADS:4 OMP_NUM_THREADS:2 command: mpirun -np 2 ../src/molds c2h6_pm3pddg_opt_bfgs.in > temp.dat command: diff c2h6_pm3pddg_opt_bfgs.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] > Initial trust radius: 0.300000 > Max size of the optimization step: 0.300000 < < < < PM3/PDDG-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.259927e+00 -3.428464e+01 < Energy of MO: 1 occ -8.922997e-01 -2.428091e+01 < Energy of MO: 2 occ -5.710686e-01 -1.553969e+01 < Energy of MO: 3 occ -5.495756e-01 -1.495483e+01 < Energy of MO: 4 occ -4.834403e-01 -1.315518e+01 < Energy of MO: 5 occ -4.681431e-01 -1.273892e+01 < Energy of MO: 6 occ -4.113055e-01 -1.119228e+01 < Energy of MO: 7 unocc 9.040467e-02 2.460056e+00 < Energy of MO: 8 unocc 1.450769e-01 3.947774e+00 < Energy of MO: 9 unocc 1.572433e-01 4.278841e+00 < Energy of MO: 10 unocc 1.819101e-01 4.950066e+00 < Energy of MO: 11 unocc 1.930776e-01 5.253950e+00 < Energy of MO: 12 unocc 1.943505e-01 5.288589e+00 < Energy of MO: 13 unocc 2.057982e-01 5.600099e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.224512e+01 -3.332094e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.142362e+01 5.829710e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -6.283124e-02 1.128582e-01 -1.941971e-02 1.306211e-01 -1.597011e-01 2.868571e-01 -4.935998e-02 3.320058e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 1.808337e-01 2.553054e-01 -1.941971e-02 3.134626e-01 4.596334e-01 6.489217e-01 -4.935998e-02 7.967426e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -2.436649e-01 -1.424472e-01 -5.273559e-16 2.822477e-01 -6.193345e-01 -3.620646e-01 -1.340405e-15 7.174023e-01 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -3.160704e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.859411e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 1.131423e-01 < Mulliken charge(SCF): 0 3 H 1.000000e+00 9.015896e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 9.227289e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 9.979265e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 9.775077e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 1.088939e-01 < < ********** DONE: PM3/PDDG-SCF ********** < < < < ========== START: BFGS step 1 < < Lowest eigenvalue of the augmented Hessian = -0.041555 < 2nd lowest eigenvalue of the augmented Hessian = 1.000000 < 3rd lowest eigenvalue of the augmented Hessian = 1.000000 < Calculated RFO step size = 0.199742 < Trust radius is 0.300000 < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C -1.018782e-01 1.860706e-01 -5.958541e-02 -5.391159e-02 9.846434e-02 -3.153124e-02 < Atom coordinates: 1 C 3.082229e+00 -1.058610e-03 -1.291652e-01 1.631045e+00 -5.601924e-04 -6.835128e-02 < Atom coordinates: 2 H -7.262879e-01 2.157269e+00 -9.416660e-04 -3.843350e-01 1.141577e+00 -4.983082e-04 < Atom coordinates: 3 H -5.247671e-01 -9.697831e-01 -1.701785e+00 -2.776948e-01 -5.131871e-01 -9.005457e-01 < Atom coordinates: 4 H -7.135329e-01 -9.111423e-01 1.556784e+00 -3.775853e-01 -4.821557e-01 8.238148e-01 < Atom coordinates: 5 H 3.715909e+00 1.015790e+00 -1.764954e+00 1.966374e+00 5.375331e-01 -9.339735e-01 < Atom coordinates: 6 H 3.522512e+00 1.005327e+00 1.532309e+00 1.864033e+00 5.319964e-01 8.108629e-01 < Atom coordinates: 7 H 3.334183e+00 -1.994924e+00 -1.885526e-01 1.764374e+00 -1.055668e+00 -9.977773e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.479012e+00 8.404204e-02 -9.440507e-02 7.826594e-01 4.447313e-02 -4.995701e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.479015e+00 8.404448e-02 -9.440506e-02 7.826611e-01 4.447442e-02 -4.995701e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.264499e+00 -3.440905e+01 < Energy of MO: 1 occ -8.734271e-01 -2.376735e+01 < Energy of MO: 2 occ -5.712707e-01 -1.554519e+01 < Energy of MO: 3 occ -5.468360e-01 -1.488028e+01 < Energy of MO: 4 occ -4.681962e-01 -1.274037e+01 < Energy of MO: 5 occ -4.602040e-01 -1.252289e+01 < Energy of MO: 6 occ -4.367181e-01 -1.188380e+01 < Energy of MO: 7 unocc 1.170424e-01 3.184912e+00 < Energy of MO: 8 unocc 1.473531e-01 4.009715e+00 < Energy of MO: 9 unocc 1.588574e-01 4.322765e+00 < Energy of MO: 10 unocc 1.754122e-01 4.773247e+00 < Energy of MO: 11 unocc 1.845414e-01 5.021668e+00 < Energy of MO: 12 unocc 1.911855e-01 5.202465e+00 < Energy of MO: 13 unocc 2.002868e-01 5.450124e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.227649e+01 -3.340629e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.148266e+01 5.845776e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -2.680287e-02 1.247572e-01 -3.075572e-02 1.312580e-01 -6.812612e-02 3.171013e-01 -7.817326e-02 3.336247e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 1.499877e-01 2.587946e-01 -3.028432e-02 3.006461e-01 3.812307e-01 6.577903e-01 -7.697508e-02 7.641663e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -1.767905e-01 -1.340373e-01 -4.714008e-04 2.218584e-01 -4.493568e-01 -3.406890e-01 -1.198181e-03 5.639078e-01 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.991889e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.790596e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 1.087202e-01 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.922144e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.636164e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 9.525288e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 9.478827e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 1.039041e-01 < < < actual energy change = -3.136514e-02 < expected energy change = -2.077746e-02 < actual/expected energy change = 1.509575 < < ====== Optimization Logs ====== < Energy difference: -3.136514e-02 [a.u.] < Max gradient: 1.235168e-01 [a.u.] < Rms gradient: 4.246652e-02 [a.u.] < < < < ========== START: BFGS step 2 < < Lowest eigenvalue of the augmented Hessian = -0.037153 < 2nd lowest eigenvalue of the augmented Hessian = 0.422547 < 3rd lowest eigenvalue of the augmented Hessian = 1.000000 < Calculated RFO step size = 0.293261 < Trust radius is 0.300000 < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 5.051054e-02 1.725328e-01 -1.167382e-01 2.672903e-02 9.130042e-02 -6.177521e-02 < Atom coordinates: 1 C 2.873413e+00 1.743919e-02 -8.401480e-02 1.520545e+00 9.228420e-03 -4.445872e-02 < Atom coordinates: 2 H -7.315387e-01 2.146321e+00 -9.382952e-03 -3.871136e-01 1.135784e+00 -4.965244e-03 < Atom coordinates: 3 H -5.641812e-01 -9.515746e-01 -1.710459e+00 -2.985518e-01 -5.035516e-01 -9.051357e-01 < Atom coordinates: 4 H -7.217382e-01 -9.131433e-01 1.586533e+00 -3.819274e-01 -4.832146e-01 8.395573e-01 < Atom coordinates: 5 H 3.726473e+00 1.033702e+00 -1.806119e+00 1.971965e+00 5.470116e-01 -9.557568e-01 < Atom coordinates: 6 H 3.574511e+00 1.014560e+00 1.573694e+00 1.891550e+00 5.368818e-01 8.327628e-01 < Atom coordinates: 7 H 3.380919e+00 -2.032287e+00 -1.894042e-01 1.789105e+00 -1.075440e+00 -1.002284e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.458364e+00 8.585697e-02 -9.879696e-02 7.717330e-01 4.543355e-02 -5.228110e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.458365e+00 8.585960e-02 -9.879741e-02 7.717336e-01 4.543494e-02 -5.228134e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.286776e+00 -3.501524e+01 < Energy of MO: 1 occ -8.457143e-01 -2.301324e+01 < Energy of MO: 2 occ -5.741426e-01 -1.562334e+01 < Energy of MO: 3 occ -5.472186e-01 -1.489069e+01 < Energy of MO: 4 occ -4.998981e-01 -1.360303e+01 < Energy of MO: 5 occ -4.417800e-01 -1.202154e+01 < Energy of MO: 6 occ -4.223537e-01 -1.149292e+01 < Energy of MO: 7 unocc 1.375516e-01 3.743000e+00 < Energy of MO: 8 unocc 1.487751e-01 4.048409e+00 < Energy of MO: 9 unocc 1.536232e-01 4.180332e+00 < Energy of MO: 10 unocc 1.695307e-01 4.613201e+00 < Energy of MO: 11 unocc 1.784247e-01 4.855221e+00 < Energy of MO: 12 unocc 1.837007e-01 4.998790e+00 < Energy of MO: 13 unocc 1.986203e-01 5.404778e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.229451e+01 -3.345532e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.171391e+01 5.908703e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): 4.808242e-02 1.157954e-01 -1.615465e-02 1.264179e-01 1.222133e-01 2.943227e-01 -4.106103e-02 3.213222e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 1.050558e-01 2.603646e-01 -4.116888e-02 2.837628e-01 2.670253e-01 6.617809e-01 -1.046409e-01 7.212532e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -5.697341e-02 -1.445692e-01 2.501423e-02 1.573910e-01 -1.448120e-01 -3.674583e-01 6.357984e-02 4.000481e-01 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.717262e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.647840e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 1.012965e-01 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.768614e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 7.754905e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.450096e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 9.057319e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.490432e-02 < < < actual energy change = -1.802074e-02 < expected energy change = -1.857656e-02 < actual/expected energy change = 0.970080 < < ====== Optimization Logs ====== < Energy difference: -1.802074e-02 [a.u.] < Max gradient: 9.653856e-02 [a.u.] < Rms gradient: 2.687443e-02 [a.u.] < < < < ========== START: BFGS step 3 < < Lowest eigenvalue of the augmented Hessian = -0.003292 < 2nd lowest eigenvalue of the augmented Hessian = 0.495485 < 3rd lowest eigenvalue of the augmented Hessian = 1.000000 < Calculated RFO step size = 0.056675 < Trust radius is 0.300000 < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 2.408469e-02 1.720946e-01 -9.918461e-02 1.274507e-02 9.106852e-02 -5.248623e-02 < Atom coordinates: 1 C 2.899543e+00 1.772337e-02 -9.478624e-02 1.534372e+00 9.378803e-03 -5.015872e-02 < Atom coordinates: 2 H -7.267310e-01 2.133732e+00 -1.461115e-02 -3.845695e-01 1.129122e+00 -7.731887e-03 < Atom coordinates: 3 H -5.709654e-01 -9.496314e-01 -1.714051e+00 -3.021419e-01 -5.025233e-01 -9.070367e-01 < Atom coordinates: 4 H -7.153682e-01 -9.024074e-01 1.572617e+00 -3.785566e-01 -4.775334e-01 8.321932e-01 < Atom coordinates: 5 H 3.716874e+00 1.024025e+00 -1.787933e+00 1.966885e+00 5.418908e-01 -9.461336e-01 < Atom coordinates: 6 H 3.578228e+00 1.009637e+00 1.570323e+00 1.893517e+00 5.342766e-01 8.309792e-01 < Atom coordinates: 7 H 3.382703e+00 -2.017623e+00 -1.882645e-01 1.790049e+00 -1.067680e+00 -9.962528e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.458256e+00 8.580060e-02 -9.631524e-02 7.716758e-01 4.540372e-02 -5.096783e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.458257e+00 8.580323e-02 -9.631544e-02 7.716763e-01 4.540511e-02 -5.096793e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.284867e+00 -3.496330e+01 < Energy of MO: 1 occ -8.523825e-01 -2.319469e+01 < Energy of MO: 2 occ -5.724612e-01 -1.557759e+01 < Energy of MO: 3 occ -5.487359e-01 -1.493198e+01 < Energy of MO: 4 occ -4.936554e-01 -1.343315e+01 < Energy of MO: 5 occ -4.451960e-01 -1.211450e+01 < Energy of MO: 6 occ -4.285238e-01 -1.166082e+01 < Energy of MO: 7 unocc 1.373054e-01 3.736300e+00 < Energy of MO: 8 unocc 1.498948e-01 4.078878e+00 < Energy of MO: 9 unocc 1.592262e-01 4.332800e+00 < Energy of MO: 10 unocc 1.714679e-01 4.665917e+00 < Energy of MO: 11 unocc 1.750762e-01 4.764105e+00 < Energy of MO: 12 unocc 1.864207e-01 5.072807e+00 < Energy of MO: 13 unocc 1.981057e-01 5.390774e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.229673e+01 -3.346137e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.170727e+01 5.906896e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): 3.886984e-02 1.083448e-01 -1.821745e-02 1.165390e-01 9.879730e-02 2.753851e-01 -4.630414e-02 2.962126e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 9.521547e-02 2.525869e-01 -2.883057e-02 2.714725e-01 2.420136e-01 6.420119e-01 -7.328001e-02 6.900144e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -5.634563e-02 -1.442421e-01 1.061312e-02 1.552200e-01 -1.432163e-01 -3.666269e-01 2.697587e-02 3.945299e-01 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.736266e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.667007e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 1.013217e-01 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.687830e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.027834e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.660519e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 9.009811e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.514567e-02 < < < actual energy change = -2.222913e-03 < expected energy change = -1.646013e-03 < actual/expected energy change = 1.350483 < < ====== Optimization Logs ====== < Energy difference: -2.222913e-03 [a.u.] < Max gradient: 3.011362e-02 [a.u.] < Rms gradient: 1.379044e-02 [a.u.] < < < < ========== START: BFGS step 4 < < Lowest eigenvalue of the augmented Hessian = -0.003478 < 2nd lowest eigenvalue of the augmented Hessian = 0.455108 < 3rd lowest eigenvalue of the augmented Hessian = 0.826874 < Calculated RFO step size = 0.083981 < Trust radius is 0.300000 < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 1.943283e-02 1.638557e-01 -8.119892e-02 1.028341e-02 8.670869e-02 -4.296862e-02 < Atom coordinates: 1 C 2.889914e+00 2.329138e-02 -1.038870e-01 1.529276e+00 1.232526e-02 -5.497462e-02 < Atom coordinates: 2 H -7.182428e-01 2.103528e+00 -2.913622e-02 -3.800777e-01 1.113139e+00 -1.541822e-02 < Atom coordinates: 3 H -5.986181e-01 -9.375905e-01 -1.723406e+00 -3.167750e-01 -4.961515e-01 -9.119870e-01 < Atom coordinates: 4 H -7.048569e-01 -8.794604e-01 1.552582e+00 -3.729942e-01 -4.653904e-01 8.215910e-01 < Atom coordinates: 5 H 3.697510e+00 1.007146e+00 -1.758409e+00 1.956638e+00 5.329587e-01 -9.305097e-01 < Atom coordinates: 6 H 3.601687e+00 9.991186e-01 1.572652e+00 1.905931e+00 5.287108e-01 8.322115e-01 < Atom coordinates: 7 H 3.401542e+00 -1.992339e+00 -1.850880e-01 1.800018e+00 -1.054301e+00 -9.794433e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.453030e+00 8.482328e-02 -9.306410e-02 7.689104e-01 4.488655e-02 -4.924740e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.453031e+00 8.482581e-02 -9.306395e-02 7.689106e-01 4.488788e-02 -4.924732e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.290270e+00 -3.511031e+01 < Energy of MO: 1 occ -8.580032e-01 -2.334764e+01 < Energy of MO: 2 occ -5.706416e-01 -1.552807e+01 < Energy of MO: 3 occ -5.527806e-01 -1.504205e+01 < Energy of MO: 4 occ -4.965469e-01 -1.351184e+01 < Energy of MO: 5 occ -4.442286e-01 -1.208817e+01 < Energy of MO: 6 occ -4.315861e-01 -1.174415e+01 < Energy of MO: 7 unocc 1.380535e-01 3.756657e+00 < Energy of MO: 8 unocc 1.524091e-01 4.147296e+00 < Energy of MO: 9 unocc 1.625866e-01 4.424241e+00 < Energy of MO: 10 unocc 1.698114e-01 4.620841e+00 < Energy of MO: 11 unocc 1.773861e-01 4.826960e+00 < Energy of MO: 12 unocc 1.899711e-01 5.169418e+00 < Energy of MO: 13 unocc 1.973021e-01 5.368906e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.229923e+01 -3.346817e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.178571e+01 5.928241e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): 3.705868e-02 9.120237e-02 -1.443921e-02 9.949728e-02 9.419379e-02 2.318133e-01 -3.670083e-02 2.528969e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 6.307946e-02 2.297732e-01 -6.186268e-03 2.383548e-01 1.603320e-01 5.840253e-01 -1.572393e-02 6.058375e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -2.602078e-02 -1.385708e-01 -8.252946e-03 1.412341e-01 -6.613823e-02 -3.522119e-01 -2.097690e-02 3.589812e-01 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.695844e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.657374e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.885586e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.531352e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.268268e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.706650e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.843018e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.297308e-02 < < < actual energy change = -2.499199e-03 < expected energy change = -1.738839e-03 < actual/expected energy change = 1.437281 < < ====== Optimization Logs ====== < Energy difference: -2.499199e-03 [a.u.] < Max gradient: 1.802741e-02 [a.u.] < Rms gradient: 9.797423e-03 [a.u.] < < < < ========== START: BFGS step 5 < < Lowest eigenvalue of the augmented Hessian = -0.002164 < 2nd lowest eigenvalue of the augmented Hessian = 0.236908 < 3rd lowest eigenvalue of the augmented Hessian = 0.838349 < Calculated RFO step size = 0.089999 < Trust radius is 0.300000 < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 2.992020e-02 1.498069e-01 -7.553352e-02 1.583309e-02 7.927439e-02 -3.997062e-02 < Atom coordinates: 1 C 2.865820e+00 2.937736e-02 -1.093529e-01 1.516527e+00 1.554583e-02 -5.786704e-02 < Atom coordinates: 2 H -7.108875e-01 2.073279e+00 -4.579815e-02 -3.761855e-01 1.097132e+00 -2.423534e-02 < Atom coordinates: 3 H -6.336440e-01 -9.185562e-01 -1.732664e+00 -3.353100e-01 -4.860790e-01 -9.168865e-01 < Atom coordinates: 4 H -7.005035e-01 -8.590412e-01 1.542832e+00 -3.706905e-01 -4.545850e-01 8.164317e-01 < Atom coordinates: 5 H 3.680013e+00 9.923472e-01 -1.732965e+00 1.947379e+00 5.251275e-01 -9.170457e-01 < Atom coordinates: 6 H 3.629186e+00 9.851548e-01 1.576196e+00 1.920483e+00 5.213215e-01 8.340870e-01 < Atom coordinates: 7 H 3.428463e+00 -1.964818e+00 -1.786047e-01 1.814265e+00 -1.039737e+00 -9.451352e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.448051e+00 8.190956e-02 -9.299109e-02 7.662757e-01 4.334467e-02 -4.920876e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.448051e+00 8.191178e-02 -9.299093e-02 7.662757e-01 4.334585e-02 -4.920868e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.297479e+00 -3.530649e+01 < Energy of MO: 1 occ -8.613893e-01 -2.343978e+01 < Energy of MO: 2 occ -5.689867e-01 -1.548304e+01 < Energy of MO: 3 occ -5.565941e-01 -1.514582e+01 < Energy of MO: 4 occ -5.036479e-01 -1.370507e+01 < Energy of MO: 5 occ -4.409445e-01 -1.199881e+01 < Energy of MO: 6 occ -4.319315e-01 -1.175355e+01 < Energy of MO: 7 unocc 1.391189e-01 3.785649e+00 < Energy of MO: 8 unocc 1.548921e-01 4.214863e+00 < Energy of MO: 9 unocc 1.629424e-01 4.433925e+00 < Energy of MO: 10 unocc 1.673686e-01 4.554369e+00 < Energy of MO: 11 unocc 1.816904e-01 4.944088e+00 < Energy of MO: 12 unocc 1.921546e-01 5.228836e+00 < Energy of MO: 13 unocc 1.969902e-01 5.360418e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.230056e+01 -3.347179e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.187969e+01 5.953813e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): 2.950234e-02 7.389427e-02 -4.050134e-03 7.966903e-02 7.498749e-02 1.878205e-01 -1.029441e-02 2.024985e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 2.663189e-02 1.955571e-01 4.626478e-03 1.974164e-01 6.769153e-02 4.970566e-01 1.175934e-02 5.017825e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: 2.870450e-03 -1.216628e-01 -8.676611e-03 1.220056e-01 7.295958e-03 -3.092361e-01 -2.205375e-02 3.101073e-01 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.636666e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.631356e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.525431e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.432433e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.384509e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.662244e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.670203e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.005401e-02 < < < actual energy change = -1.329674e-03 < expected energy change = -1.081790e-03 < actual/expected energy change = 1.229143 < < ====== Optimization Logs ====== < Energy difference: -1.329674e-03 [a.u.] < Max gradient: 1.211386e-02 [a.u.] < Rms gradient: 6.016376e-03 [a.u.] < < < < ========== START: BFGS step 6 < < Lowest eigenvalue of the augmented Hessian = -0.000624 < 2nd lowest eigenvalue of the augmented Hessian = 0.181748 < 3rd lowest eigenvalue of the augmented Hessian = 0.827908 < Calculated RFO step size = 0.042925 < Trust radius is 0.300000 < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 3.659363e-02 1.399671e-01 -7.987846e-02 1.936451e-02 7.406742e-02 -4.226986e-02 < Atom coordinates: 1 C 2.857327e+00 3.126153e-02 -1.091114e-01 1.512033e+00 1.654289e-02 -5.773926e-02 < Atom coordinates: 2 H -7.086319e-01 2.062138e+00 -5.405714e-02 -3.749918e-01 1.091237e+00 -2.860581e-02 < Atom coordinates: 3 H -6.532244e-01 -9.060888e-01 -1.737054e+00 -3.456715e-01 -4.794815e-01 -9.192096e-01 < Atom coordinates: 4 H -7.052855e-01 -8.535068e-01 1.547704e+00 -3.732210e-01 -4.516563e-01 8.190097e-01 < Atom coordinates: 5 H 3.676248e+00 9.890793e-01 -1.727157e+00 1.945386e+00 5.233982e-01 -9.139722e-01 < Atom coordinates: 6 H 3.640338e+00 9.756695e-01 1.576302e+00 1.926384e+00 5.163021e-01 8.341428e-01 < Atom coordinates: 7 H 3.445003e+00 -1.950971e+00 -1.726375e-01 1.823017e+00 -1.032409e+00 -9.135582e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.447386e+00 7.899848e-02 -9.449261e-02 7.659235e-01 4.180420e-02 -5.000333e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.447386e+00 7.900039e-02 -9.449261e-02 7.659234e-01 4.180521e-02 -5.000333e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.299492e+00 -3.536126e+01 < Energy of MO: 1 occ -8.623985e-01 -2.346725e+01 < Energy of MO: 2 occ -5.678892e-01 -1.545318e+01 < Energy of MO: 3 occ -5.577541e-01 -1.517738e+01 < Energy of MO: 4 occ -5.068042e-01 -1.379095e+01 < Energy of MO: 5 occ -4.391161e-01 -1.194905e+01 < Energy of MO: 6 occ -4.318715e-01 -1.175192e+01 < Energy of MO: 7 unocc 1.393550e-01 3.792074e+00 < Energy of MO: 8 unocc 1.558551e-01 4.241067e+00 < Energy of MO: 9 unocc 1.626698e-01 4.426506e+00 < Energy of MO: 10 unocc 1.662721e-01 4.524530e+00 < Energy of MO: 11 unocc 1.833970e-01 4.990526e+00 < Energy of MO: 12 unocc 1.926963e-01 5.243576e+00 < Energy of MO: 13 unocc 1.966886e-01 5.352213e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.230105e+01 -3.347314e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.190480e+01 5.960647e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): 1.673798e-02 6.576640e-02 1.610804e-03 6.788206e-02 4.254372e-02 1.671616e-01 4.094256e-03 1.725390e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 1.000497e-02 1.705365e-01 1.574237e-03 1.708370e-01 2.543010e-02 4.334607e-01 4.001311e-03 4.342245e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: 6.733014e-03 -1.047701e-01 3.656711e-05 1.049863e-01 1.711362e-02 -2.662992e-01 9.294434e-05 2.668485e-01 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.613396e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.615326e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.315921e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.447083e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.401889e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.629665e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.624273e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.868392e-02 < < < actual energy change = -4.952496e-04 < expected energy change = -3.120352e-04 < actual/expected energy change = 1.587160 < < ====== Optimization Logs ====== < Energy difference: -4.952496e-04 [a.u.] < Max gradient: 1.183922e-02 [a.u.] < Rms gradient: 5.151528e-03 [a.u.] < < < < ========== START: BFGS step 7 < < Lowest eigenvalue of the augmented Hessian = -0.001114 < 2nd lowest eigenvalue of the augmented Hessian = 0.107925 < 3rd lowest eigenvalue of the augmented Hessian = 0.698604 < Calculated RFO step size = 0.084289 < Trust radius is 0.300000 < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 4.112001e-02 1.189053e-01 -8.973496e-02 2.175977e-02 6.292196e-02 -4.748570e-02 < Atom coordinates: 1 C 2.853670e+00 3.384006e-02 -1.058829e-01 1.510097e+00 1.790739e-02 -5.603082e-02 < Atom coordinates: 2 H -7.052271e-01 2.044248e+00 -7.039503e-02 -3.731901e-01 1.081769e+00 -3.725144e-02 < Atom coordinates: 3 H -6.937083e-01 -8.800436e-01 -1.746146e+00 -3.670946e-01 -4.656990e-01 -9.240208e-01 < Atom coordinates: 4 H -7.210569e-01 -8.463129e-01 1.563885e+00 -3.815669e-01 -4.478495e-01 8.275724e-01 < Atom coordinates: 5 H 3.674701e+00 9.874139e-01 -1.723293e+00 1.944568e+00 5.225169e-01 -9.119275e-01 < Atom coordinates: 6 H 3.658016e+00 9.544688e-01 1.574042e+00 1.935739e+00 5.050831e-01 8.329470e-01 < Atom coordinates: 7 H 3.480853e+00 -1.924970e+00 -1.583650e-01 1.841988e+00 -1.018650e+00 -8.380316e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.447704e+00 7.223512e-02 -9.691791e-02 7.660917e-01 3.822518e-02 -5.128675e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.447703e+00 7.223632e-02 -9.691817e-02 7.660917e-01 3.822581e-02 -5.128689e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.299870e+00 -3.537154e+01 < Energy of MO: 1 occ -8.650783e-01 -2.354017e+01 < Energy of MO: 2 occ -5.648962e-01 -1.537173e+01 < Energy of MO: 3 occ -5.589643e-01 -1.521031e+01 < Energy of MO: 4 occ -5.100207e-01 -1.387848e+01 < Energy of MO: 5 occ -4.367242e-01 -1.188397e+01 < Energy of MO: 6 occ -4.329362e-01 -1.178089e+01 < Energy of MO: 7 unocc 1.390827e-01 3.784663e+00 < Energy of MO: 8 unocc 1.572214e-01 4.278246e+00 < Energy of MO: 9 unocc 1.628014e-01 4.430086e+00 < Energy of MO: 10 unocc 1.649215e-01 4.487778e+00 < Energy of MO: 11 unocc 1.852703e-01 5.041502e+00 < Energy of MO: 12 unocc 1.935667e-01 5.267261e+00 < Energy of MO: 13 unocc 1.957928e-01 5.327836e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.230182e+01 -3.347523e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.191105e+01 5.962348e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -1.541369e-02 4.780980e-02 7.528536e-03 5.079407e-02 -3.917771e-02 1.215204e-01 1.913563e-02 1.291057e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): -2.030194e-02 1.133329e-01 -6.581807e-03 1.153249e-01 -5.160239e-02 2.880635e-01 -1.672929e-02 2.931267e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: 4.888242e-03 -6.552307e-02 1.411034e-02 6.720320e-02 1.242467e-02 -1.665431e-01 3.586492e-02 1.708135e-01 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.582189e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.588456e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.905959e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.531697e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.453811e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.591796e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.590404e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.632784e-02 < < < actual energy change = -7.687431e-04 < expected energy change = -5.570941e-04 < actual/expected energy change = 1.379916 < < ====== Optimization Logs ====== < Energy difference: -7.687431e-04 [a.u.] < Max gradient: 1.029066e-02 [a.u.] < Rms gradient: 4.923371e-03 [a.u.] < < < < ========== START: BFGS step 8 < < Lowest eigenvalue of the augmented Hessian = -0.000640 < 2nd lowest eigenvalue of the augmented Hessian = 0.081464 < 3rd lowest eigenvalue of the augmented Hessian = 0.581060 < Calculated RFO step size = 0.065397 < Trust radius is 0.300000 < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 3.605996e-02 1.033762e-01 -9.506800e-02 1.908211e-02 5.470435e-02 -5.030782e-02 < Atom coordinates: 1 C 2.859682e+00 3.589586e-02 -1.008761e-01 1.513279e+00 1.899527e-02 -5.338132e-02 < Atom coordinates: 2 H -7.031447e-01 2.033691e+00 -8.280614e-02 -3.720882e-01 1.076183e+00 -4.381912e-02 < Atom coordinates: 3 H -7.260820e-01 -8.609998e-01 -1.754162e+00 -3.842260e-01 -4.556215e-01 -9.282623e-01 < Atom coordinates: 4 H -7.363925e-01 -8.429262e-01 1.578165e+00 -3.896821e-01 -4.460573e-01 8.351289e-01 < Atom coordinates: 5 H 3.677768e+00 9.902886e-01 -1.727235e+00 1.946191e+00 5.240382e-01 -9.140132e-01 < Atom coordinates: 6 H 3.669129e+00 9.381758e-01 1.572580e+00 1.941619e+00 4.964613e-01 8.321734e-01 < Atom coordinates: 7 H 3.511348e+00 -1.909952e+00 -1.464887e-01 1.858125e+00 -1.010703e+00 -7.751849e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.448052e+00 6.730504e-02 -9.703728e-02 7.662761e-01 3.561629e-02 -5.134992e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.448052e+00 6.730571e-02 -9.703755e-02 7.662761e-01 3.561665e-02 -5.135006e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.297054e+00 -3.529492e+01 < Energy of MO: 1 occ -8.674527e-01 -2.360478e+01 < Energy of MO: 2 occ -5.619087e-01 -1.529044e+01 < Energy of MO: 3 occ -5.589446e-01 -1.520978e+01 < Energy of MO: 4 occ -5.100176e-01 -1.387840e+01 < Energy of MO: 5 occ -4.359994e-01 -1.186424e+01 < Energy of MO: 6 occ -4.344693e-01 -1.182261e+01 < Energy of MO: 7 unocc 1.382722e-01 3.762609e+00 < Energy of MO: 8 unocc 1.577435e-01 4.292455e+00 < Energy of MO: 9 unocc 1.632566e-01 4.442475e+00 < Energy of MO: 10 unocc 1.645365e-01 4.477303e+00 < Energy of MO: 11 unocc 1.855372e-01 5.048766e+00 < Energy of MO: 12 unocc 1.939120e-01 5.276657e+00 < Energy of MO: 13 unocc 1.949421e-01 5.304686e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.230226e+01 -3.347643e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.187781e+01 5.953303e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -3.551325e-02 3.119348e-02 5.318500e-03 4.756586e-02 -9.026571e-02 7.928592e-02 1.351828e-02 1.209004e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): -3.837943e-02 6.810783e-02 -9.484530e-03 7.875032e-02 -9.755079e-02 1.731129e-01 -2.410728e-02 2.001634e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: 2.866172e-03 -3.691435e-02 1.480303e-02 3.987498e-02 7.285085e-03 -9.382695e-02 3.762556e-02 1.013521e-01 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.567068e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.574031e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.617801e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.614719e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.520906e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.583412e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.597910e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.476245e-02 < < < actual energy change = -4.400268e-04 < expected energy change = -3.200113e-04 < actual/expected energy change = 1.375035 < < ====== Optimization Logs ====== < Energy difference: -4.400268e-04 [a.u.] < Max gradient: 1.108484e-02 [a.u.] < Rms gradient: 4.301842e-03 [a.u.] < < < < ========== START: BFGS step 9 < < Lowest eigenvalue of the augmented Hessian = -0.000319 < 2nd lowest eigenvalue of the augmented Hessian = 0.073679 < 3rd lowest eigenvalue of the augmented Hessian = 0.473282 < Calculated RFO step size = 0.040350 < Trust radius is 0.300000 < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 2.710328e-02 9.589648e-02 -9.561062e-02 1.434244e-02 5.074623e-02 -5.059496e-02 < Atom coordinates: 1 C 2.867218e+00 3.755316e-02 -9.672735e-02 1.517266e+00 1.987228e-02 -5.118591e-02 < Atom coordinates: 2 H -7.024696e-01 2.030279e+00 -8.988630e-02 -3.717309e-01 1.074378e+00 -4.756578e-02 < Atom coordinates: 3 H -7.459381e-01 -8.516063e-01 -1.759499e+00 -3.947334e-01 -4.506506e-01 -9.310865e-01 < Atom coordinates: 4 H -7.465844e-01 -8.422069e-01 1.585772e+00 -3.950755e-01 -4.456767e-01 8.391542e-01 < Atom coordinates: 5 H 3.681685e+00 9.949375e-01 -1.734794e+00 1.948264e+00 5.264983e-01 -9.180133e-01 < Atom coordinates: 6 H 3.675116e+00 9.305446e-01 1.574508e+00 1.944788e+00 4.924230e-01 8.331937e-01 < Atom coordinates: 7 H 3.532238e+00 -1.907849e+00 -1.396534e-01 1.869180e+00 -1.009590e+00 -7.390137e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.447532e+00 6.517451e-02 -9.571775e-02 7.660010e-01 3.448886e-02 -5.065165e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.447532e+00 6.517495e-02 -9.571788e-02 7.660010e-01 3.448910e-02 -5.065172e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.293208e+00 -3.519026e+01 < Energy of MO: 1 occ -8.686820e-01 -2.363823e+01 < Energy of MO: 2 occ -5.597360e-01 -1.523131e+01 < Energy of MO: 3 occ -5.582513e-01 -1.519091e+01 < Energy of MO: 4 occ -5.084849e-01 -1.383669e+01 < Energy of MO: 5 occ -4.365182e-01 -1.187836e+01 < Energy of MO: 6 occ -4.353309e-01 -1.184605e+01 < Energy of MO: 7 unocc 1.374229e-01 3.739497e+00 < Energy of MO: 8 unocc 1.576362e-01 4.289533e+00 < Energy of MO: 9 unocc 1.636189e-01 4.452333e+00 < Energy of MO: 10 unocc 1.646008e-01 4.479051e+00 < Energy of MO: 11 unocc 1.849346e-01 5.032366e+00 < Energy of MO: 12 unocc 1.936462e-01 5.269423e+00 < Energy of MO: 13 unocc 1.944621e-01 5.291627e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.230247e+01 -3.347700e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.183052e+01 5.940434e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -3.451990e-02 1.981613e-02 -5.051506e-05 3.980333e-02 -8.774084e-02 5.036760e-02 -1.283965e-04 1.011700e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): -4.040300e-02 4.436722e-02 -7.196416e-03 6.043709e-02 -1.026942e-01 1.127703e-01 -1.829147e-02 1.536158e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: 5.883104e-03 -2.455109e-02 7.145901e-03 2.623797e-02 1.495336e-02 -6.240266e-02 1.816307e-02 6.669027e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.561188e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.571092e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.483307e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.654367e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.578339e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.591336e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.614174e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.401277e-02 < < < actual energy change = -2.107817e-04 < expected energy change = -1.595973e-04 < actual/expected energy change = 1.320710 < < ====== Optimization Logs ====== < Energy difference: -2.107817e-04 [a.u.] < Max gradient: 8.945952e-03 [a.u.] < Rms gradient: 3.004880e-03 [a.u.] < < < < ========== START: BFGS step 10 < < Lowest eigenvalue of the augmented Hessian = -0.000117 < 2nd lowest eigenvalue of the augmented Hessian = 0.074850 < 3rd lowest eigenvalue of the augmented Hessian = 0.382434 < Calculated RFO step size = 0.018772 < Trust radius is 0.300000 < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 2.068135e-02 9.468658e-02 -9.391832e-02 1.094410e-02 5.010598e-02 -4.969944e-02 < Atom coordinates: 1 C 2.871406e+00 3.817904e-02 -9.556088e-02 1.519483e+00 2.020348e-02 -5.056864e-02 < Atom coordinates: 2 H -7.029111e-01 2.031096e+00 -9.235782e-02 -3.719645e-01 1.074809e+00 -4.887365e-02 < Atom coordinates: 3 H -7.538258e-01 -8.496027e-01 -1.761431e+00 -3.989074e-01 -4.495904e-01 -9.321091e-01 < Atom coordinates: 4 H -7.504049e-01 -8.423871e-01 1.586551e+00 -3.970972e-01 -4.457720e-01 8.395665e-01 < Atom coordinates: 5 H 3.683091e+00 9.979163e-01 -1.740202e+00 1.949008e+00 5.280746e-01 -9.208750e-01 < Atom coordinates: 6 H 3.677838e+00 9.300905e-01 1.578704e+00 1.946228e+00 4.921827e-01 8.354139e-01 < Atom coordinates: 7 H 3.542492e+00 -1.912429e+00 -1.376752e-01 1.874606e+00 -1.012014e+00 -7.285460e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.446715e+00 6.496080e-02 -9.467168e-02 7.655684e-01 3.437578e-02 -5.009809e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.446715e+00 6.496123e-02 -9.467170e-02 7.655683e-01 3.437600e-02 -5.009810e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.290562e+00 -3.511826e+01 < Energy of MO: 1 occ -8.688753e-01 -2.364349e+01 < Energy of MO: 2 occ -5.586223e-01 -1.520101e+01 < Energy of MO: 3 occ -5.577097e-01 -1.517617e+01 < Energy of MO: 4 occ -5.071745e-01 -1.380103e+01 < Energy of MO: 5 occ -4.369406e-01 -1.188985e+01 < Energy of MO: 6 occ -4.357386e-01 -1.185714e+01 < Energy of MO: 7 unocc 1.369320e-01 3.726139e+00 < Energy of MO: 8 unocc 1.573426e-01 4.281543e+00 < Energy of MO: 9 unocc 1.638798e-01 4.459432e+00 < Energy of MO: 10 unocc 1.645675e-01 4.478145e+00 < Energy of MO: 11 unocc 1.843091e-01 5.015346e+00 < Energy of MO: 12 unocc 1.934167e-01 5.263180e+00 < Energy of MO: 13 unocc 1.941210e-01 5.282344e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.230255e+01 -3.347721e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.179718e+01 5.931362e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -2.148940e-02 1.520839e-02 -2.853409e-03 2.648077e-02 -5.462061e-02 3.865588e-02 -7.252643e-03 6.730742e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): -3.211605e-02 3.851939e-02 -3.929090e-03 5.030529e-02 -8.163088e-02 9.790653e-02 -9.986753e-03 1.278633e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: 1.062666e-02 -2.331100e-02 1.075682e-03 2.564148e-02 2.701027e-02 -5.925065e-02 2.734111e-03 6.517415e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.559740e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.573375e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.463355e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.649813e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.607069e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.603292e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.619648e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.387971e-02 < < < actual energy change = -7.789505e-05 < expected energy change = -5.837057e-05 < actual/expected energy change = 1.334492 < < ====== Optimization Logs ====== < Energy difference: -7.789505e-05 [a.u.] < Max gradient: 3.914513e-03 [a.u.] < Rms gradient: 1.806713e-03 [a.u.] < < < < ========== START: BFGS step 11 < < Lowest eigenvalue of the augmented Hessian = -0.000045 < 2nd lowest eigenvalue of the augmented Hessian = 0.076116 < 3rd lowest eigenvalue of the augmented Hessian = 0.309755 < Calculated RFO step size = 0.010569 < Trust radius is 0.300000 < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 1.816088e-02 9.542341e-02 -9.244120e-02 9.610324e-03 5.049589e-02 -4.891778e-02 < Atom coordinates: 1 C 2.872998e+00 3.786914e-02 -9.609028e-02 1.520325e+00 2.003949e-02 -5.084879e-02 < Atom coordinates: 2 H -7.038265e-01 2.032729e+00 -9.309600e-02 -3.724490e-01 1.075674e+00 -4.926428e-02 < Atom coordinates: 3 H -7.569725e-01 -8.496764e-01 -1.761623e+00 -4.005726e-01 -4.496294e-01 -9.322109e-01 < Atom coordinates: 4 H -7.515598e-01 -8.424303e-01 1.584795e+00 -3.977083e-01 -4.457949e-01 8.386375e-01 < Atom coordinates: 5 H 3.682260e+00 9.989698e-01 -1.742805e+00 1.948568e+00 5.286320e-01 -9.222526e-01 < Atom coordinates: 6 H 3.679281e+00 9.316281e-01 1.582829e+00 1.946991e+00 4.929964e-01 8.375973e-01 < Atom coordinates: 7 H 3.548027e+00 -1.916964e+00 -1.374595e-01 1.877535e+00 -1.014413e+00 -7.274043e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.446375e+00 6.511703e-02 -9.432489e-02 7.653886e-01 3.445845e-02 -4.991458e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.446375e+00 6.511747e-02 -9.432487e-02 7.653885e-01 3.445868e-02 -4.991457e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.289235e+00 -3.508216e+01 < Energy of MO: 1 occ -8.687101e-01 -2.363899e+01 < Energy of MO: 2 occ -5.580299e-01 -1.518489e+01 < Energy of MO: 3 occ -5.575079e-01 -1.517068e+01 < Energy of MO: 4 occ -5.066082e-01 -1.378562e+01 < Energy of MO: 5 occ -4.369574e-01 -1.189031e+01 < Energy of MO: 6 occ -4.359078e-01 -1.186175e+01 < Energy of MO: 7 unocc 1.367227e-01 3.720444e+00 < Energy of MO: 8 unocc 1.571394e-01 4.276014e+00 < Energy of MO: 9 unocc 1.640182e-01 4.463199e+00 < Energy of MO: 10 unocc 1.643550e-01 4.472362e+00 < Energy of MO: 11 unocc 1.840164e-01 5.007380e+00 < Energy of MO: 12 unocc 1.933502e-01 5.261369e+00 < Energy of MO: 13 unocc 1.938362e-01 5.274594e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.230258e+01 -3.347730e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.177998e+01 5.926680e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -9.090238e-03 1.384937e-02 -2.926797e-03 1.682271e-02 -2.310508e-02 3.520159e-02 -7.439178e-03 4.275908e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): -2.168884e-02 3.806691e-02 -1.990107e-03 4.385722e-02 -5.512754e-02 9.675646e-02 -5.058350e-03 1.114740e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: 1.259860e-02 -2.421754e-02 -9.366896e-04 2.731468e-02 3.202246e-02 -6.155487e-02 -2.380828e-03 6.942699e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.559730e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.574412e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.475591e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.629275e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.613154e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.611488e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.615692e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.396216e-02 < < < actual energy change = -3.013499e-05 < expected energy change = -2.239544e-05 < actual/expected energy change = 1.345586 < < ====== Optimization Logs ====== < Energy difference: -3.013499e-05 [a.u.] < Max gradient: 2.348107e-03 [a.u.] < Rms gradient: 1.224477e-03 [a.u.] < < < < ========== START: BFGS step 12 < < Lowest eigenvalue of the augmented Hessian = -0.000022 < 2nd lowest eigenvalue of the augmented Hessian = 0.075118 < 3rd lowest eigenvalue of the augmented Hessian = 0.260063 < Calculated RFO step size = 0.007479 < Trust radius is 0.300000 < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 1.839266e-02 9.631549e-02 -9.176618e-02 9.732976e-03 5.096796e-02 -4.856057e-02 < Atom coordinates: 1 C 2.873627e+00 3.690619e-02 -9.696523e-02 1.520658e+00 1.952992e-02 -5.131179e-02 < Atom coordinates: 2 H -7.048107e-01 2.034009e+00 -9.344528e-02 -3.729697e-01 1.076351e+00 -4.944911e-02 < Atom coordinates: 3 H -7.590835e-01 -8.495590e-01 -1.761138e+00 -4.016897e-01 -4.495673e-01 -9.319542e-01 < Atom coordinates: 4 H -7.523562e-01 -8.422510e-01 1.582819e+00 -3.981297e-01 -4.457000e-01 8.375918e-01 < Atom coordinates: 5 H 3.680303e+00 9.989028e-01 -1.743835e+00 1.947532e+00 5.285966e-01 -9.227976e-01 < Atom coordinates: 6 H 3.679957e+00 9.327286e-01 1.585819e+00 1.947349e+00 4.935787e-01 8.391794e-01 < Atom coordinates: 7 H 3.552338e+00 -1.919502e+00 -1.373789e-01 1.879816e+00 -1.015757e+00 -7.269779e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.446690e+00 6.509109e-02 -9.439804e-02 7.655554e-01 3.444472e-02 -4.995329e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.446690e+00 6.509153e-02 -9.439803e-02 7.655553e-01 3.444495e-02 -4.995329e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.288715e+00 -3.506801e+01 < Energy of MO: 1 occ -8.685434e-01 -2.363446e+01 < Energy of MO: 2 occ -5.577130e-01 -1.517627e+01 < Energy of MO: 3 occ -5.574512e-01 -1.516914e+01 < Energy of MO: 4 occ -5.065778e-01 -1.378479e+01 < Energy of MO: 5 occ -4.368090e-01 -1.188627e+01 < Energy of MO: 6 occ -4.358907e-01 -1.186128e+01 < Energy of MO: 7 unocc 1.366528e-01 3.718543e+00 < Energy of MO: 8 unocc 1.570582e-01 4.273804e+00 < Energy of MO: 9 unocc 1.640452e-01 4.463934e+00 < Energy of MO: 10 unocc 1.640953e-01 4.465295e+00 < Energy of MO: 11 unocc 1.839992e-01 5.006914e+00 < Energy of MO: 12 unocc 1.933011e-01 5.260033e+00 < Energy of MO: 13 unocc 1.936848e-01 5.270473e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.230260e+01 -3.347734e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.177290e+01 5.924756e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -1.344885e-03 1.344841e-02 -1.840038e-03 1.364017e-02 -3.418357e-03 3.418245e-02 -4.676911e-03 3.466985e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): -1.211475e-02 3.751546e-02 -1.327848e-03 3.944541e-02 -3.079263e-02 9.535482e-02 -3.375053e-03 1.002603e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: 1.076987e-02 -2.406705e-02 -5.121904e-04 2.637187e-02 2.737427e-02 -6.117236e-02 -1.301858e-03 6.703062e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.560402e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.572648e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.486787e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.606767e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.605456e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.614289e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.607916e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.409292e-02 < < < actual energy change = -1.590690e-05 < expected energy change = -1.084130e-05 < actual/expected energy change = 1.467251 < < ====== Optimization Logs ====== < Energy difference: -1.590690e-05 [a.u.] < Max gradient: 2.466850e-03 [a.u.] < Rms gradient: 9.633209e-04 [a.u.] < < < < ========== START: BFGS step 13 < < Lowest eigenvalue of the augmented Hessian = -0.000022 < 2nd lowest eigenvalue of the augmented Hessian = 0.070972 < 3rd lowest eigenvalue of the augmented Hessian = 0.206116 < Calculated RFO step size = 0.009318 < Trust radius is 0.300000 < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 2.027780e-02 9.740936e-02 -9.150669e-02 1.073055e-02 5.154681e-02 -4.842325e-02 < Atom coordinates: 1 C 2.874483e+00 3.502517e-02 -9.788201e-02 1.521111e+00 1.853452e-02 -5.179693e-02 < Atom coordinates: 2 H -7.059844e-01 2.035252e+00 -9.382872e-02 -3.735908e-01 1.077009e+00 -4.965202e-02 < Atom coordinates: 3 H -7.618983e-01 -8.487108e-01 -1.760050e+00 -4.031792e-01 -4.491184e-01 -9.313786e-01 < Atom coordinates: 4 H -7.538729e-01 -8.418977e-01 1.580434e+00 -3.989323e-01 -4.455131e-01 8.363299e-01 < Atom coordinates: 5 H 3.677119e+00 9.982327e-01 -1.744581e+00 1.945848e+00 5.282420e-01 -9.231927e-01 < Atom coordinates: 6 H 3.679962e+00 9.331876e-01 1.588448e+00 1.947352e+00 4.938216e-01 8.405702e-01 < Atom coordinates: 7 H 3.558282e+00 -1.920949e+00 -1.369231e-01 1.882961e+00 -1.016523e+00 -7.245657e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.447693e+00 6.480306e-02 -9.463856e-02 7.660861e-01 3.429230e-02 -5.008057e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.447693e+00 6.480347e-02 -9.463858e-02 7.660860e-01 3.429252e-02 -5.008058e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.288464e+00 -3.506118e+01 < Energy of MO: 1 occ -8.684517e-01 -2.363196e+01 < Energy of MO: 2 occ -5.575810e-01 -1.517267e+01 < Energy of MO: 3 occ -5.572872e-01 -1.516468e+01 < Energy of MO: 4 occ -5.068072e-01 -1.379104e+01 < Energy of MO: 5 occ -4.365967e-01 -1.188050e+01 < Energy of MO: 6 occ -4.357839e-01 -1.185838e+01 < Energy of MO: 7 unocc 1.366178e-01 3.717588e+00 < Energy of MO: 8 unocc 1.570461e-01 4.273476e+00 < Energy of MO: 9 unocc 1.637883e-01 4.456943e+00 < Energy of MO: 10 unocc 1.640306e-01 4.463535e+00 < Energy of MO: 11 unocc 1.841284e-01 5.010430e+00 < Energy of MO: 12 unocc 1.932001e-01 5.257286e+00 < Energy of MO: 13 unocc 1.936279e-01 5.268926e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.230261e+01 -3.347738e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.176925e+01 5.923761e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): 4.637727e-03 1.303836e-02 -2.940797e-04 1.384174e-02 1.178793e-02 3.314021e-02 -7.474762e-04 3.518220e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): -3.124079e-04 3.543399e-02 -1.177584e-03 3.545493e-02 -7.940619e-04 9.006424e-02 -2.993122e-03 9.011746e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: 4.950135e-03 -2.239563e-02 8.835047e-04 2.295319e-02 1.258199e-02 -5.692403e-02 2.245645e-03 5.834119e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.561965e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.567895e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.496712e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.576992e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.585903e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.612917e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.596445e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.429624e-02 < < < actual energy change = -1.578546e-05 < expected energy change = -1.081302e-05 < actual/expected energy change = 1.459857 < < ====== Optimization Logs ====== < Energy difference: -1.578546e-05 [a.u.] < Max gradient: 2.510158e-03 [a.u.] < Rms gradient: 8.512001e-04 [a.u.] < < < < ========== START: BFGS step 14 < < Lowest eigenvalue of the augmented Hessian = -0.000021 < 2nd lowest eigenvalue of the augmented Hessian = 0.062882 < 3rd lowest eigenvalue of the augmented Hessian = 0.164596 < Calculated RFO step size = 0.011127 < Trust radius is 0.300000 < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 2.305705e-02 9.868625e-02 -9.161520e-02 1.220127e-02 5.222252e-02 -4.848067e-02 < Atom coordinates: 1 C 2.875823e+00 3.231661e-02 -9.838825e-02 1.521820e+00 1.710121e-02 -5.206482e-02 < Atom coordinates: 2 H -7.069121e-01 2.036280e+00 -9.413044e-02 -3.740818e-01 1.077553e+00 -4.981168e-02 < Atom coordinates: 3 H -7.650623e-01 -8.470835e-01 -1.758317e+00 -4.048535e-01 -4.482573e-01 -9.304611e-01 < Atom coordinates: 4 H -7.562135e-01 -8.414897e-01 1.577932e+00 -4.001709e-01 -4.452972e-01 8.350054e-01 < Atom coordinates: 5 H 3.673257e+00 9.971943e-01 -1.745306e+00 1.943804e+00 5.276925e-01 -9.235760e-01 < Atom coordinates: 6 H 3.678773e+00 9.326691e-01 1.589915e+00 1.946723e+00 4.935472e-01 8.413470e-01 < Atom coordinates: 7 H 3.565645e+00 -1.921024e+00 -1.359811e-01 1.886858e+00 -1.016562e+00 -7.195810e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.449200e+00 6.427919e-02 -9.486350e-02 7.668838e-01 3.401508e-02 -5.019960e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.449201e+00 6.427954e-02 -9.486354e-02 7.668839e-01 3.401527e-02 -5.019963e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.288445e+00 -3.506066e+01 < Energy of MO: 1 occ -8.685335e-01 -2.363419e+01 < Energy of MO: 2 occ -5.575749e-01 -1.517251e+01 < Energy of MO: 3 occ -5.570860e-01 -1.515920e+01 < Energy of MO: 4 occ -5.071503e-01 -1.380037e+01 < Energy of MO: 5 occ -4.364012e-01 -1.187518e+01 < Energy of MO: 6 occ -4.356919e-01 -1.185588e+01 < Energy of MO: 7 unocc 1.365995e-01 3.717090e+00 < Energy of MO: 8 unocc 1.571082e-01 4.275166e+00 < Energy of MO: 9 unocc 1.635773e-01 4.451199e+00 < Energy of MO: 10 unocc 1.639795e-01 4.462144e+00 < Energy of MO: 11 unocc 1.843315e-01 5.015955e+00 < Energy of MO: 12 unocc 1.931387e-01 5.255613e+00 < Energy of MO: 13 unocc 1.936136e-01 5.268536e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.230263e+01 -3.347742e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.176880e+01 5.923639e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): 8.039159e-03 1.238253e-02 8.854065e-04 1.478983e-02 2.043351e-02 3.147327e-02 2.250479e-03 3.759201e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 1.183700e-02 3.173820e-02 -1.303426e-03 3.389878e-02 3.008665e-02 8.067049e-02 -3.312979e-03 8.616211e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -3.797837e-03 -1.935567e-02 2.188832e-03 1.984582e-02 -9.653140e-03 -4.919722e-02 5.563458e-03 5.044305e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.564262e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.561152e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.506856e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.543959e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.557140e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.606125e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.583428e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.456636e-02 < < < actual energy change = -1.521316e-05 < expected energy change = -1.049904e-05 < actual/expected energy change = 1.449004 < < ====== Optimization Logs ====== < Energy difference: -1.521316e-05 [a.u.] < Max gradient: 2.162986e-03 [a.u.] < Rms gradient: 8.142333e-04 [a.u.] < < < < ========== START: BFGS step 15 < < Lowest eigenvalue of the augmented Hessian = -0.000018 < 2nd lowest eigenvalue of the augmented Hessian = 0.054876 < 3rd lowest eigenvalue of the augmented Hessian = 0.142142 < Calculated RFO step size = 0.011244 < Trust radius is 0.300000 < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 2.541890e-02 1.000249e-01 -9.191638e-02 1.345110e-02 5.293088e-02 -4.864005e-02 < Atom coordinates: 1 C 2.877309e+00 2.935034e-02 -9.821241e-02 1.522606e+00 1.553153e-02 -5.197177e-02 < Atom coordinates: 2 H -7.070192e-01 2.036972e+00 -9.415494e-02 -3.741385e-01 1.077919e+00 -4.982465e-02 < Atom coordinates: 3 H -7.676029e-01 -8.451159e-01 -1.756160e+00 -4.061979e-01 -4.472161e-01 -9.293201e-01 < Atom coordinates: 4 H -7.588543e-01 -8.411854e-01 1.575698e+00 -4.015684e-01 -4.451361e-01 8.338237e-01 < Atom coordinates: 5 H 3.669689e+00 9.961539e-01 -1.746053e+00 1.941916e+00 5.271419e-01 -9.239716e-01 < Atom coordinates: 6 H 3.676318e+00 9.313469e-01 1.589683e+00 1.945424e+00 4.928476e-01 8.412241e-01 < Atom coordinates: 7 H 3.573109e+00 -1.919997e+00 -1.347746e-01 1.890808e+00 -1.016019e+00 -7.131964e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.450608e+00 6.368360e-02 -9.490937e-02 7.676287e-01 3.369991e-02 -5.022387e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.450608e+00 6.368389e-02 -9.490942e-02 7.676289e-01 3.370006e-02 -5.022390e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.288603e+00 -3.506495e+01 < Energy of MO: 1 occ -8.688027e-01 -2.364151e+01 < Energy of MO: 2 occ -5.575580e-01 -1.517205e+01 < Energy of MO: 3 occ -5.570214e-01 -1.515745e+01 < Energy of MO: 4 occ -5.074289e-01 -1.380795e+01 < Energy of MO: 5 occ -4.362733e-01 -1.187170e+01 < Energy of MO: 6 occ -4.357316e-01 -1.185696e+01 < Energy of MO: 7 unocc 1.365898e-01 3.716827e+00 < Energy of MO: 8 unocc 1.572252e-01 4.278349e+00 < Energy of MO: 9 unocc 1.635549e-01 4.450592e+00 < Energy of MO: 10 unocc 1.639305e-01 4.460812e+00 < Energy of MO: 11 unocc 1.845104e-01 5.020823e+00 < Energy of MO: 12 unocc 1.931980e-01 5.257228e+00 < Energy of MO: 13 unocc 1.935881e-01 5.267841e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.230264e+01 -3.347746e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.177103e+01 5.924245e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): 8.861243e-03 1.137228e-02 1.042985e-03 1.445469e-02 2.252304e-02 2.890545e-02 2.651004e-03 3.674017e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 2.082769e-02 2.727180e-02 -1.411998e-03 3.434440e-02 5.293871e-02 6.931803e-02 -3.588943e-03 8.729477e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -1.196644e-02 -1.589953e-02 2.454983e-03 2.005038e-02 -3.041567e-02 -4.041257e-02 6.239947e-03 5.096299e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.566361e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.554987e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.519701e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.515674e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.527175e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.594102e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.571350e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.485475e-02 < < < actual energy change = -1.272556e-05 < expected energy change = -9.130683e-06 < actual/expected energy change = 1.393714 < < ====== Optimization Logs ====== < Energy difference: -1.272556e-05 [a.u.] < Max gradient: 1.710260e-03 [a.u.] < Rms gradient: 7.745775e-04 [a.u.] < < < < ========== START: BFGS step 16 < < Lowest eigenvalue of the augmented Hessian = -0.000011 < 2nd lowest eigenvalue of the augmented Hessian = 0.052172 < 3rd lowest eigenvalue of the augmented Hessian = 0.132414 < Calculated RFO step size = 0.007703 < Trust radius is 0.300000 < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 2.597718e-02 1.009636e-01 -9.214918e-02 1.374653e-02 5.342764e-02 -4.876324e-02 < Atom coordinates: 1 C 2.878008e+00 2.733618e-02 -9.756361e-02 1.522976e+00 1.446568e-02 -5.162844e-02 < Atom coordinates: 2 H -7.060612e-01 2.037328e+00 -9.385670e-02 -3.736315e-01 1.078107e+00 -4.966682e-02 < Atom coordinates: 3 H -7.684339e-01 -8.437708e-01 -1.754442e+00 -4.066377e-01 -4.465043e-01 -9.284105e-01 < Atom coordinates: 4 H -7.605936e-01 -8.411240e-01 1.574394e+00 -4.024888e-01 -4.451037e-01 8.331335e-01 < Atom coordinates: 5 H 3.667722e+00 9.955747e-01 -1.746534e+00 1.940875e+00 5.268354e-01 -9.242262e-01 < Atom coordinates: 6 H 3.673682e+00 9.301093e-01 1.588172e+00 1.944029e+00 4.921926e-01 8.404245e-01 < Atom coordinates: 7 H 3.578067e+00 -1.918867e+00 -1.339114e-01 1.893431e+00 -1.015421e+00 -7.086284e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.451068e+00 6.329009e-02 -9.475715e-02 7.678724e-01 3.349167e-02 -5.014332e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.451069e+00 6.329034e-02 -9.475718e-02 7.678725e-01 3.349181e-02 -5.014334e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.288808e+00 -3.507054e+01 < Energy of MO: 1 occ -8.691054e-01 -2.364975e+01 < Energy of MO: 2 occ -5.575238e-01 -1.517111e+01 < Energy of MO: 3 occ -5.571049e-01 -1.515972e+01 < Energy of MO: 4 occ -5.075011e-01 -1.380992e+01 < Energy of MO: 5 occ -4.362409e-01 -1.187081e+01 < Energy of MO: 6 occ -4.359060e-01 -1.186170e+01 < Energy of MO: 7 unocc 1.365900e-01 3.716832e+00 < Energy of MO: 8 unocc 1.573313e-01 4.281237e+00 < Energy of MO: 9 unocc 1.637004e-01 4.454549e+00 < Energy of MO: 10 unocc 1.639150e-01 4.460391e+00 < Energy of MO: 11 unocc 1.845758e-01 5.022603e+00 < Energy of MO: 12 unocc 1.933400e-01 5.261090e+00 < Energy of MO: 13 unocc 1.935517e-01 5.266851e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.230265e+01 -3.347748e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.177412e+01 5.925088e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): 8.051598e-03 1.020517e-02 2.702631e-04 1.300180e-02 2.046512e-02 2.593895e-02 6.869403e-04 3.304728e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 2.268947e-02 2.382122e-02 -1.301405e-03 3.292349e-02 5.767090e-02 6.054751e-02 -3.307843e-03 8.368318e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -1.463788e-02 -1.361605e-02 1.571668e-03 2.005329e-02 -3.720578e-02 -3.460855e-02 3.994783e-03 5.097038e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.566814e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.552716e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.533192e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.503210e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.510045e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.581014e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.563133e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.504705e-02 < < < actual energy change = -7.530672e-06 < expected energy change = -5.539577e-06 < actual/expected energy change = 1.359431 < < ====== Optimization Logs ====== < Energy difference: -7.530672e-06 [a.u.] < Max gradient: 1.492191e-03 [a.u.] < Rms gradient: 6.115859e-04 [a.u.] < < < < ========== START: BFGS step 17 < < Lowest eigenvalue of the augmented Hessian = -0.000005 < 2nd lowest eigenvalue of the augmented Hessian = 0.053109 < 3rd lowest eigenvalue of the augmented Hessian = 0.127049 < Calculated RFO step size = 0.004389 < Trust radius is 0.300000 < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 2.512128e-02 1.013624e-01 -9.222003e-02 1.329361e-02 5.363867e-02 -4.880074e-02 < Atom coordinates: 1 C 2.877698e+00 2.643310e-02 -9.699638e-02 1.522812e+00 1.398779e-02 -5.132827e-02 < Atom coordinates: 2 H -7.045646e-01 2.037676e+00 -9.345883e-02 -3.728395e-01 1.078292e+00 -4.945628e-02 < Atom coordinates: 3 H -7.680642e-01 -8.432954e-01 -1.753561e+00 -4.064421e-01 -4.462527e-01 -9.279444e-01 < Atom coordinates: 4 H -7.612070e-01 -8.412351e-01 1.573912e+00 -4.028134e-01 -4.451624e-01 8.328781e-01 < Atom coordinates: 5 H 3.667046e+00 9.954087e-01 -1.746600e+00 1.940517e+00 5.267476e-01 -9.242608e-01 < Atom coordinates: 6 H 3.671828e+00 9.295828e-01 1.586638e+00 1.943048e+00 4.919140e-01 8.396124e-01 < Atom coordinates: 7 H 3.580510e+00 -1.918383e+00 -1.336038e-01 1.894724e+00 -1.015165e+00 -7.070007e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.450642e+00 6.310556e-02 -9.457552e-02 7.676466e-01 3.339403e-02 -5.004721e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.450642e+00 6.310579e-02 -9.457553e-02 7.676467e-01 3.339415e-02 -5.004721e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.288949e+00 -3.507435e+01 < Energy of MO: 1 occ -8.692860e-01 -2.365466e+01 < Energy of MO: 2 occ -5.574998e-01 -1.517046e+01 < Energy of MO: 3 occ -5.572225e-01 -1.516292e+01 < Energy of MO: 4 occ -5.074411e-01 -1.380829e+01 < Energy of MO: 5 occ -4.362582e-01 -1.187128e+01 < Energy of MO: 6 occ -4.360813e-01 -1.186647e+01 < Energy of MO: 7 unocc 1.365980e-01 3.717050e+00 < Energy of MO: 8 unocc 1.573843e-01 4.282679e+00 < Energy of MO: 9 unocc 1.638556e-01 4.458775e+00 < Energy of MO: 10 unocc 1.639296e-01 4.460788e+00 < Energy of MO: 11 unocc 1.845579e-01 5.022117e+00 < Energy of MO: 12 unocc 1.934579e-01 5.264300e+00 < Energy of MO: 13 unocc 1.935260e-01 5.266153e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.230265e+01 -3.347749e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.177630e+01 5.925681e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): 7.031893e-03 9.083593e-03 -5.300914e-04 1.149957e-02 1.787329e-02 2.308820e-02 -1.347358e-03 2.922900e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 1.919406e-02 2.162884e-02 -1.047762e-03 2.893642e-02 4.878645e-02 5.497505e-02 -2.663145e-03 7.354907e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -1.216217e-02 -1.254525e-02 5.176704e-04 1.748055e-02 -3.091315e-02 -3.188685e-02 1.315787e-03 4.443113e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.565679e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.553929e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.544440e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.503848e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.507084e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.570201e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.557584e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.512923e-02 < < < actual energy change = -3.787475e-06 < expected energy change = -2.735251e-06 < actual/expected energy change = 1.384690 < < ====== Optimization Logs ====== < Energy difference: -3.787475e-06 [a.u.] < Max gradient: 1.182928e-03 [a.u.] < Rms gradient: 3.801578e-04 [a.u.] < < < < ========== START: BFGS step 18 < < Lowest eigenvalue of the augmented Hessian = -0.000003 < 2nd lowest eigenvalue of the augmented Hessian = 0.053532 < 3rd lowest eigenvalue of the augmented Hessian = 0.120284 < Calculated RFO step size = 0.003518 < Trust radius is 0.300000 < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 2.379870e-02 1.014000e-01 -9.220333e-02 1.259373e-02 5.365859e-02 -4.879190e-02 < Atom coordinates: 1 C 2.876777e+00 2.597255e-02 -9.669763e-02 1.522325e+00 1.374408e-02 -5.117018e-02 < Atom coordinates: 2 H -7.028473e-01 2.038274e+00 -9.310674e-02 -3.719308e-01 1.078608e+00 -4.926997e-02 < Atom coordinates: 3 H -7.674367e-01 -8.432737e-01 -1.753277e+00 -4.061100e-01 -4.462412e-01 -9.277943e-01 < Atom coordinates: 4 H -7.612976e-01 -8.414137e-01 1.573817e+00 -4.028613e-01 -4.452570e-01 8.328282e-01 < Atom coordinates: 5 H 3.666664e+00 9.953591e-01 -1.746321e+00 1.940315e+00 5.267214e-01 -9.241135e-01 < Atom coordinates: 6 H 3.670604e+00 9.296359e-01 1.585520e+00 1.942400e+00 4.919421e-01 8.390211e-01 < Atom coordinates: 7 H 3.582105e+00 -1.918405e+00 -1.336215e-01 1.895568e+00 -1.015176e+00 -7.070946e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.449821e+00 6.295082e-02 -9.446009e-02 7.672122e-01 3.331214e-02 -4.998613e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.449821e+00 6.295103e-02 -9.446009e-02 7.672122e-01 3.331225e-02 -4.998612e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.289023e+00 -3.507639e+01 < Energy of MO: 1 occ -8.693445e-01 -2.365626e+01 < Energy of MO: 2 occ -5.574976e-01 -1.517040e+01 < Energy of MO: 3 occ -5.573083e-01 -1.516525e+01 < Energy of MO: 4 occ -5.073630e-01 -1.380616e+01 < Energy of MO: 5 occ -4.362798e-01 -1.187187e+01 < Energy of MO: 6 occ -4.361895e-01 -1.186942e+01 < Energy of MO: 7 unocc 1.366099e-01 3.717374e+00 < Energy of MO: 8 unocc 1.573974e-01 4.283035e+00 < Energy of MO: 9 unocc 1.639165e-01 4.460432e+00 < Energy of MO: 10 unocc 1.639839e-01 4.462265e+00 < Energy of MO: 11 unocc 1.845198e-01 5.021080e+00 < Energy of MO: 12 unocc 1.934956e-01 5.265326e+00 < Energy of MO: 13 unocc 1.935410e-01 5.266560e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.230265e+01 -3.347750e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.177745e+01 5.925994e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): 5.946456e-03 7.901677e-03 -9.138588e-04 9.931363e-03 1.511439e-02 2.008406e-02 -2.322798e-03 2.524301e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 1.334472e-02 1.954893e-02 -7.617151e-04 2.368170e-02 3.391891e-02 4.968844e-02 -1.936087e-03 6.019288e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -7.398269e-03 -1.164726e-02 -1.521436e-04 1.379913e-02 -1.880453e-02 -2.960438e-02 -3.867106e-04 3.507391e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.563769e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.556616e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.553463e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.509799e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.511354e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.560731e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.551966e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.516534e-02 < < < actual energy change = -2.404721e-06 < expected energy change = -1.674613e-06 < actual/expected energy change = 1.435986 < < ====== Optimization Logs ====== < Energy difference: -2.404721e-06 [a.u.] < Max gradient: 6.399565e-04 [a.u.] < Rms gradient: 2.601308e-04 [a.u.] < < < < ========== START: BFGS step 19 < < Lowest eigenvalue of the augmented Hessian = -0.000003 < 2nd lowest eigenvalue of the augmented Hessian = 0.052582 < 3rd lowest eigenvalue of the augmented Hessian = 0.108102 < Calculated RFO step size = 0.003780 < Trust radius is 0.300000 < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 2.244581e-02 1.011644e-01 -9.215292e-02 1.187781e-02 5.353389e-02 -4.876522e-02 < Atom coordinates: 1 C 2.875524e+00 2.551670e-02 -9.664016e-02 1.521662e+00 1.350286e-02 -5.113977e-02 < Atom coordinates: 2 H -7.008577e-01 2.039223e+00 -9.283473e-02 -3.708779e-01 1.079110e+00 -4.912602e-02 < Atom coordinates: 3 H -7.669990e-01 -8.434265e-01 -1.753457e+00 -4.058784e-01 -4.463221e-01 -9.278896e-01 < Atom coordinates: 4 H -7.612775e-01 -8.416349e-01 1.573976e+00 -4.028507e-01 -4.453740e-01 8.329122e-01 < Atom coordinates: 5 H 3.666051e+00 9.952726e-01 -1.745741e+00 1.939991e+00 5.266756e-01 -9.238065e-01 < Atom coordinates: 6 H 3.669672e+00 9.300792e-01 1.584757e+00 1.941907e+00 4.921767e-01 8.386171e-01 < Atom coordinates: 7 H 3.583810e+00 -1.918645e+00 -1.337968e-01 1.896470e+00 -1.015303e+00 -7.080220e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.448867e+00 6.269778e-02 -9.442061e-02 7.667075e-01 3.317824e-02 -4.996524e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.448867e+00 6.269797e-02 -9.442061e-02 7.667075e-01 3.317833e-02 -4.996523e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.289055e+00 -3.507726e+01 < Energy of MO: 1 occ -8.693112e-01 -2.365535e+01 < Energy of MO: 2 occ -5.575111e-01 -1.517077e+01 < Energy of MO: 3 occ -5.573575e-01 -1.516659e+01 < Energy of MO: 4 occ -5.073095e-01 -1.380471e+01 < Energy of MO: 5 occ -4.362862e-01 -1.187205e+01 < Energy of MO: 6 occ -4.362286e-01 -1.187048e+01 < Energy of MO: 7 unocc 1.366243e-01 3.717766e+00 < Energy of MO: 8 unocc 1.573855e-01 4.282712e+00 < Energy of MO: 9 unocc 1.639192e-01 4.460504e+00 < Energy of MO: 10 unocc 1.640254e-01 4.463393e+00 < Energy of MO: 11 unocc 1.844875e-01 5.020199e+00 < Energy of MO: 12 unocc 1.934899e-01 5.265170e+00 < Energy of MO: 13 unocc 1.935628e-01 5.267153e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.230266e+01 -3.347750e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.177788e+01 5.926111e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): 4.256047e-03 6.464258e-03 -8.293260e-04 7.783852e-03 1.081779e-02 1.643051e-02 -2.107937e-03 1.978458e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 6.120080e-03 1.664318e-02 -4.481098e-04 1.773842e-02 1.555569e-02 4.230276e-02 -1.138982e-03 4.508659e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -1.864033e-03 -1.017893e-02 -3.812163e-04 1.035521e-02 -4.737900e-03 -2.587225e-02 -9.689553e-04 2.632033e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.561556e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.559767e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.560528e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.517773e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.519273e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.551077e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.544927e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.519649e-02 < < < actual energy change = -1.972818e-06 < expected energy change = -1.382747e-06 < actual/expected energy change = 1.426738 < < ====== Optimization Logs ====== < Energy difference: -1.972818e-06 [a.u.] < Max gradient: 5.021458e-04 [a.u.] < Rms gradient: 2.523271e-04 [a.u.] < < < < ========== START: BFGS step 20 < < Lowest eigenvalue of the augmented Hessian = -0.000002 < 2nd lowest eigenvalue of the augmented Hessian = 0.049845 < 3rd lowest eigenvalue of the augmented Hessian = 0.095474 < Calculated RFO step size = 0.003705 < Trust radius is 0.300000 < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 2.154565e-02 1.007266e-01 -9.209590e-02 1.140146e-02 5.330223e-02 -4.873505e-02 < Atom coordinates: 1 C 2.874413e+00 2.495956e-02 -9.676399e-02 1.521074e+00 1.320803e-02 -5.120530e-02 < Atom coordinates: 2 H -6.988964e-01 2.040303e+00 -9.269954e-02 -3.698400e-01 1.079682e+00 -4.905448e-02 < Atom coordinates: 3 H -7.670260e-01 -8.435965e-01 -1.754058e+00 -4.058927e-01 -4.464120e-01 -9.282076e-01 < Atom coordinates: 4 H -7.613665e-01 -8.418572e-01 1.574383e+00 -4.028978e-01 -4.454916e-01 8.331274e-01 < Atom coordinates: 5 H 3.665144e+00 9.951319e-01 -1.745033e+00 1.939511e+00 5.266011e-01 -9.234319e-01 < Atom coordinates: 6 H 3.668988e+00 9.307165e-01 1.584391e+00 1.941545e+00 4.925140e-01 8.384238e-01 < Atom coordinates: 7 H 3.585565e+00 -1.918835e+00 -1.340134e-01 1.897399e+00 -1.015404e+00 -7.091682e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.448131e+00 6.233373e-02 -9.444506e-02 7.663181e-01 3.298559e-02 -4.997817e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.448131e+00 6.233388e-02 -9.444505e-02 7.663181e-01 3.298567e-02 -4.997817e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.289050e+00 -3.507713e+01 < Energy of MO: 1 occ -8.692141e-01 -2.365271e+01 < Energy of MO: 2 occ -5.575229e-01 -1.517109e+01 < Energy of MO: 3 occ -5.573770e-01 -1.516712e+01 < Energy of MO: 4 occ -5.072965e-01 -1.380435e+01 < Energy of MO: 5 occ -4.362630e-01 -1.187142e+01 < Energy of MO: 6 occ -4.362130e-01 -1.187005e+01 < Energy of MO: 7 unocc 1.366380e-01 3.718140e+00 < Energy of MO: 8 unocc 1.573580e-01 4.281963e+00 < Energy of MO: 9 unocc 1.638992e-01 4.459960e+00 < Energy of MO: 10 unocc 1.640181e-01 4.463196e+00 < Energy of MO: 11 unocc 1.844722e-01 5.019783e+00 < Energy of MO: 12 unocc 1.934808e-01 5.264922e+00 < Energy of MO: 13 unocc 1.935548e-01 5.266935e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.230266e+01 -3.347750e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.177769e+01 5.926059e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): 1.835136e-03 4.939707e-03 -3.645325e-04 5.282170e-03 4.664452e-03 1.255549e-02 -9.265494e-04 1.342594e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): -5.708373e-04 1.300609e-02 -1.251564e-04 1.301921e-02 -1.450924e-03 3.305819e-02 -3.181159e-04 3.309154e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: 2.405974e-03 -8.066381e-03 -2.393761e-04 8.420957e-03 6.115376e-03 -2.050270e-02 -6.084335e-04 2.140394e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.559856e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.562243e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.563819e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.525045e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.527840e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.542627e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.537941e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.523719e-02 < < < actual energy change = -1.505934e-06 < expected energy change = -1.069897e-06 < actual/expected energy change = 1.407551 < < ====== Optimization Logs ====== < Energy difference: -1.505934e-06 [a.u.] < Max gradient: 5.193113e-04 [a.u.] < Rms gradient: 2.500944e-04 [a.u.] < < < < ========== START: BFGS step 21 < < Lowest eigenvalue of the augmented Hessian = -0.000001 < 2nd lowest eigenvalue of the augmented Hessian = 0.045903 < 3rd lowest eigenvalue of the augmented Hessian = 0.090581 < Calculated RFO step size = 0.003058 < Trust radius is 0.300000 < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 2.128623e-02 1.002392e-01 -9.204283e-02 1.126419e-02 5.304428e-02 -4.870697e-02 < Atom coordinates: 1 C 2.873840e+00 2.437232e-02 -9.691780e-02 1.520771e+00 1.289728e-02 -5.128669e-02 < Atom coordinates: 2 H -6.972741e-01 2.041137e+00 -9.267774e-02 -3.689816e-01 1.080123e+00 -4.904295e-02 < Atom coordinates: 3 H -7.674564e-01 -8.436875e-01 -1.754857e+00 -4.061204e-01 -4.464602e-01 -9.286301e-01 < Atom coordinates: 4 H -7.616310e-01 -8.420343e-01 1.574932e+00 -4.030377e-01 -4.455854e-01 8.334183e-01 < Atom coordinates: 5 H 3.664185e+00 9.950138e-01 -1.744479e+00 1.939003e+00 5.265386e-01 -9.231386e-01 < Atom coordinates: 6 H 3.668479e+00 9.313220e-01 1.584330e+00 1.941275e+00 4.928344e-01 8.383912e-01 < Atom coordinates: 7 H 3.586939e+00 -1.918813e+00 -1.341785e-01 1.898126e+00 -1.015392e+00 -7.100419e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.447827e+00 6.194048e-02 -9.448192e-02 7.661569e-01 3.277749e-02 -4.999768e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.447827e+00 6.194058e-02 -9.448192e-02 7.661569e-01 3.277754e-02 -4.999768e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.289026e+00 -3.507646e+01 < Energy of MO: 1 occ -8.691048e-01 -2.364974e+01 < Energy of MO: 2 occ -5.575278e-01 -1.517122e+01 < Energy of MO: 3 occ -5.573802e-01 -1.516721e+01 < Energy of MO: 4 occ -5.073049e-01 -1.380458e+01 < Energy of MO: 5 occ -4.362324e-01 -1.187058e+01 < Energy of MO: 6 occ -4.361719e-01 -1.186894e+01 < Energy of MO: 7 unocc 1.366484e-01 3.718423e+00 < Energy of MO: 8 unocc 1.573277e-01 4.281138e+00 < Energy of MO: 9 unocc 1.638718e-01 4.459214e+00 < Energy of MO: 10 unocc 1.639890e-01 4.462404e+00 < Energy of MO: 11 unocc 1.844678e-01 5.019665e+00 < Energy of MO: 12 unocc 1.934671e-01 5.264550e+00 < Energy of MO: 13 unocc 1.935376e-01 5.266469e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.230266e+01 -3.347751e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.177720e+01 5.925926e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -7.489446e-04 3.613202e-03 1.677254e-04 3.693816e-03 -1.903628e-03 9.183845e-03 4.263155e-04 9.388746e-03 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): -4.922321e-03 9.397572e-03 1.931816e-04 1.061042e-02 -1.251130e-02 2.388625e-02 4.910188e-04 2.696899e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: 4.173377e-03 -5.784371e-03 -2.545623e-05 7.132788e-03 1.060767e-02 -1.470241e-02 -6.470330e-05 1.812974e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.559235e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.563406e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.562987e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.529885e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.534470e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.537004e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.533309e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.528758e-02 < < < actual energy change = -1.011309e-06 < expected energy change = -7.265312e-07 < actual/expected energy change = 1.391970 < < ====== Optimization Logs ====== < Energy difference: -1.011309e-06 [a.u.] < Max gradient: 4.522702e-04 [a.u.] < Rms gradient: 2.104509e-04 [a.u.] < < < < ========== START: BFGS step 22 < < Lowest eigenvalue of the augmented Hessian = -0.000001 < 2nd lowest eigenvalue of the augmented Hessian = 0.043287 < 3rd lowest eigenvalue of the augmented Hessian = 0.089778 < Calculated RFO step size = 0.002218 < Trust radius is 0.300000 < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 2.145595e-02 9.983076e-02 -9.199526e-02 1.135400e-02 5.282816e-02 -4.868179e-02 < Atom coordinates: 1 C 2.873812e+00 2.387958e-02 -9.697962e-02 1.520756e+00 1.263653e-02 -5.131940e-02 < Atom coordinates: 2 H -6.960428e-01 2.041507e+00 -9.268236e-02 -3.683300e-01 1.080319e+00 -4.904539e-02 < Atom coordinates: 3 H -7.679994e-01 -8.436859e-01 -1.755560e+00 -4.064078e-01 -4.464593e-01 -9.290022e-01 < Atom coordinates: 4 H -7.619906e-01 -8.421400e-01 1.575439e+00 -4.032281e-01 -4.456413e-01 8.336865e-01 < Atom coordinates: 5 H 3.663427e+00 9.949986e-01 -1.744246e+00 1.938602e+00 5.265306e-01 -9.230152e-01 < Atom coordinates: 6 H 3.668032e+00 9.317891e-01 1.584399e+00 1.941039e+00 4.930816e-01 8.384277e-01 < Atom coordinates: 7 H 3.587673e+00 -1.918630e+00 -1.342655e-01 1.898515e+00 -1.015295e+00 -7.105023e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.447879e+00 6.161074e-02 -9.448714e-02 7.661844e-01 3.260300e-02 -5.000044e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.447879e+00 6.161081e-02 -9.448714e-02 7.661843e-01 3.260303e-02 -5.000044e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.289005e+00 -3.507588e+01 < Energy of MO: 1 occ -8.690247e-01 -2.364755e+01 < Energy of MO: 2 occ -5.575282e-01 -1.517124e+01 < Energy of MO: 3 occ -5.573856e-01 -1.516735e+01 < Energy of MO: 4 occ -5.073051e-01 -1.380458e+01 < Energy of MO: 5 occ -4.362141e-01 -1.187008e+01 < Energy of MO: 6 occ -4.361427e-01 -1.186814e+01 < Energy of MO: 7 unocc 1.366557e-01 3.718622e+00 < Energy of MO: 8 unocc 1.573044e-01 4.280505e+00 < Energy of MO: 9 unocc 1.638606e-01 4.458909e+00 < Energy of MO: 10 unocc 1.639624e-01 4.461679e+00 < Energy of MO: 11 unocc 1.844616e-01 5.019494e+00 < Energy of MO: 12 unocc 1.934591e-01 5.264332e+00 < Energy of MO: 13 unocc 1.935232e-01 5.266075e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.230266e+01 -3.347751e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.177680e+01 5.925818e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -2.651745e-03 2.628576e-03 4.911031e-04 3.765945e-03 -6.740065e-03 6.681174e-03 1.248260e-03 9.572080e-03 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): -6.524292e-03 6.499504e-03 4.863049e-04 9.222062e-03 -1.658310e-02 1.652009e-02 1.236064e-03 2.344015e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: 3.872547e-03 -3.870928e-03 4.798208e-06 5.475466e-03 9.843034e-03 -9.838921e-03 1.219583e-05 1.391725e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.559578e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.563503e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.559830e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.532453e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.538347e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.534452e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.531996e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.533725e-02 < < < actual energy change = -6.340346e-07 < expected energy change = -4.515859e-07 < actual/expected energy change = 1.404018 < < ====== Optimization Logs ====== < Energy difference: -6.340346e-07 [a.u.] < Max gradient: 3.002884e-04 [a.u.] < Rms gradient: 1.551034e-04 [a.u.] < < < Geometry otimization met convergence criterion(^^b < < < ********** DONE: Geometry optimization ********** > Error in pm3::Pm3Pddg::DoSCF: SCF did not met convergence criterion. maxIterationsSCF=50 > > key value pairs: > backtrace: > ../src/molds(+0x2a18f) [0x561139aa518f] > ../src/molds(+0x2a302) [0x561139aa5302] > ../src/molds(+0x1edc5) [0x561139a99dc5] > ../src/molds(+0xe645d) [0x561139b6145d] > ../src/molds(+0xed58f) [0x561139b6858f] > ../src/molds(+0xe6900) [0x561139b61900] > ../src/molds(+0xf332a) [0x561139b6e32a] > ../src/molds(+0xf36a0) [0x561139b6e6a0] > ../src/molds(+0x29292) [0x561139aa4292] > /lib/x86_64-linux-gnu/libc.so.6(__libc_start_main+0xea) [0x7f170d416d0a] > ../src/molds(+0x2939a) [0x561139aa439a] < >>>>> The MolDS finished normally! <<<<< > >>>>> The MolDS finished abnormally.............. <<<<< ------------------------------------------------ ------ Test of PM3/PDDG/GEDIIS ---------------- ------------------------------------------------ >>> C2H6 <<< MPI processes: 1 MKL_NUM_THREADS:1 OMP_NUM_THREADS:1 command: ../src/molds < c2h6_pm3pddg_opt_gediis.in > temp.dat command: diff c2h6_pm3pddg_opt_gediis.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < < < < PM3/PDDG-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.259927e+00 -3.428464e+01 < Energy of MO: 1 occ -8.922997e-01 -2.428091e+01 < Energy of MO: 2 occ -5.710686e-01 -1.553969e+01 < Energy of MO: 3 occ -5.495756e-01 -1.495483e+01 < Energy of MO: 4 occ -4.834403e-01 -1.315518e+01 < Energy of MO: 5 occ -4.681431e-01 -1.273892e+01 < Energy of MO: 6 occ -4.113055e-01 -1.119228e+01 < Energy of MO: 7 unocc 9.040467e-02 2.460056e+00 < Energy of MO: 8 unocc 1.450769e-01 3.947774e+00 < Energy of MO: 9 unocc 1.572433e-01 4.278841e+00 < Energy of MO: 10 unocc 1.819101e-01 4.950066e+00 < Energy of MO: 11 unocc 1.930776e-01 5.253950e+00 < Energy of MO: 12 unocc 1.943505e-01 5.288589e+00 < Energy of MO: 13 unocc 2.057982e-01 5.600099e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.224512e+01 -3.332094e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.142362e+01 5.829710e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -6.283124e-02 1.128582e-01 -1.941971e-02 1.306211e-01 -1.597011e-01 2.868571e-01 -4.935998e-02 3.320058e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 1.808337e-01 2.553054e-01 -1.941971e-02 3.134626e-01 4.596334e-01 6.489217e-01 -4.935998e-02 7.967426e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -2.436649e-01 -1.424472e-01 -5.273559e-16 2.822477e-01 -6.193345e-01 -3.620646e-01 -1.340405e-15 7.174023e-01 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -3.160704e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.859411e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 1.131423e-01 < Mulliken charge(SCF): 0 3 H 1.000000e+00 9.015896e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 9.227289e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 9.979265e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 9.775077e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 1.088939e-01 < < ********** DONE: PM3/PDDG-SCF ********** < < < < ========== START: GEDIIS step 1 < < GEDIIS history is not sufficient. < Taking RFO step. < Lowest eigenvalue of the augmented Hessian = -0.041555 < 2nd lowest eigenvalue of the augmented Hessian = 1.000000 < 3rd lowest eigenvalue of the augmented Hessian = 1.000000 < Calculated RFO step size = 0.199742 < Trust radius is 0.300000 < < actual energy change = -3.136514e-02 < expected energy change = -2.077746e-02 < actual/expected energy change = 1.509575 < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C -1.018782e-01 1.860706e-01 -5.958541e-02 -5.391159e-02 9.846434e-02 -3.153124e-02 < Atom coordinates: 1 C 3.082229e+00 -1.058610e-03 -1.291652e-01 1.631045e+00 -5.601924e-04 -6.835128e-02 < Atom coordinates: 2 H -7.262879e-01 2.157269e+00 -9.416660e-04 -3.843350e-01 1.141577e+00 -4.983082e-04 < Atom coordinates: 3 H -5.247671e-01 -9.697831e-01 -1.701785e+00 -2.776948e-01 -5.131871e-01 -9.005457e-01 < Atom coordinates: 4 H -7.135329e-01 -9.111423e-01 1.556784e+00 -3.775853e-01 -4.821557e-01 8.238148e-01 < Atom coordinates: 5 H 3.715909e+00 1.015790e+00 -1.764954e+00 1.966374e+00 5.375331e-01 -9.339735e-01 < Atom coordinates: 6 H 3.522512e+00 1.005327e+00 1.532309e+00 1.864033e+00 5.319964e-01 8.108629e-01 < Atom coordinates: 7 H 3.334183e+00 -1.994924e+00 -1.885526e-01 1.764374e+00 -1.055668e+00 -9.977773e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.479012e+00 8.404204e-02 -9.440507e-02 7.826594e-01 4.447313e-02 -4.995701e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.479015e+00 8.404448e-02 -9.440506e-02 7.826611e-01 4.447442e-02 -4.995701e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.264499e+00 -3.440905e+01 < Energy of MO: 1 occ -8.734271e-01 -2.376735e+01 < Energy of MO: 2 occ -5.712707e-01 -1.554519e+01 < Energy of MO: 3 occ -5.468360e-01 -1.488028e+01 < Energy of MO: 4 occ -4.681962e-01 -1.274037e+01 < Energy of MO: 5 occ -4.602040e-01 -1.252289e+01 < Energy of MO: 6 occ -4.367181e-01 -1.188380e+01 < Energy of MO: 7 unocc 1.170424e-01 3.184912e+00 < Energy of MO: 8 unocc 1.473531e-01 4.009715e+00 < Energy of MO: 9 unocc 1.588574e-01 4.322765e+00 < Energy of MO: 10 unocc 1.754122e-01 4.773247e+00 < Energy of MO: 11 unocc 1.845414e-01 5.021668e+00 < Energy of MO: 12 unocc 1.911855e-01 5.202465e+00 < Energy of MO: 13 unocc 2.002868e-01 5.450124e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.227649e+01 -3.340629e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.148266e+01 5.845776e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -2.680287e-02 1.247572e-01 -3.075572e-02 1.312580e-01 -6.812612e-02 3.171013e-01 -7.817326e-02 3.336247e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 1.499877e-01 2.587946e-01 -3.028432e-02 3.006461e-01 3.812307e-01 6.577903e-01 -7.697508e-02 7.641663e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -1.767905e-01 -1.340373e-01 -4.714008e-04 2.218584e-01 -4.493568e-01 -3.406890e-01 -1.198181e-03 5.639078e-01 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.991889e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.790596e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 1.087202e-01 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.922144e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.636164e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 9.525288e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 9.478827e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 1.039041e-01 < < < ====== Optimization Logs ====== < Energy difference: -3.136514e-02 [a.u.] < Max gradient: 1.235168e-01 [a.u.] < Rms gradient: 4.246652e-02 [a.u.] < < < < ========== START: GEDIIS step 2 < < GEDIIS coefficients contains negative value. < Taking RFO step. < Lowest eigenvalue of the augmented Hessian = -0.037153 < 2nd lowest eigenvalue of the augmented Hessian = 0.422547 < 3rd lowest eigenvalue of the augmented Hessian = 1.000000 < Calculated RFO step size = 0.293261 < Trust radius is 0.300000 < < actual energy change = -1.802074e-02 < expected energy change = -1.857656e-02 < actual/expected energy change = 0.970080 < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 5.051054e-02 1.725328e-01 -1.167382e-01 2.672903e-02 9.130042e-02 -6.177521e-02 < Atom coordinates: 1 C 2.873413e+00 1.743919e-02 -8.401480e-02 1.520545e+00 9.228420e-03 -4.445872e-02 < Atom coordinates: 2 H -7.315387e-01 2.146321e+00 -9.382952e-03 -3.871136e-01 1.135784e+00 -4.965244e-03 < Atom coordinates: 3 H -5.641812e-01 -9.515746e-01 -1.710459e+00 -2.985518e-01 -5.035516e-01 -9.051357e-01 < Atom coordinates: 4 H -7.217382e-01 -9.131433e-01 1.586533e+00 -3.819274e-01 -4.832146e-01 8.395573e-01 < Atom coordinates: 5 H 3.726473e+00 1.033702e+00 -1.806119e+00 1.971965e+00 5.470116e-01 -9.557568e-01 < Atom coordinates: 6 H 3.574511e+00 1.014560e+00 1.573694e+00 1.891550e+00 5.368818e-01 8.327628e-01 < Atom coordinates: 7 H 3.380919e+00 -2.032287e+00 -1.894042e-01 1.789105e+00 -1.075440e+00 -1.002284e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.458364e+00 8.585697e-02 -9.879696e-02 7.717330e-01 4.543355e-02 -5.228110e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.458365e+00 8.585960e-02 -9.879741e-02 7.717336e-01 4.543494e-02 -5.228134e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.286776e+00 -3.501524e+01 < Energy of MO: 1 occ -8.457143e-01 -2.301324e+01 < Energy of MO: 2 occ -5.741426e-01 -1.562334e+01 < Energy of MO: 3 occ -5.472186e-01 -1.489069e+01 < Energy of MO: 4 occ -4.998981e-01 -1.360303e+01 < Energy of MO: 5 occ -4.417800e-01 -1.202154e+01 < Energy of MO: 6 occ -4.223537e-01 -1.149292e+01 < Energy of MO: 7 unocc 1.375516e-01 3.743000e+00 < Energy of MO: 8 unocc 1.487751e-01 4.048409e+00 < Energy of MO: 9 unocc 1.536232e-01 4.180332e+00 < Energy of MO: 10 unocc 1.695307e-01 4.613201e+00 < Energy of MO: 11 unocc 1.784247e-01 4.855221e+00 < Energy of MO: 12 unocc 1.837007e-01 4.998790e+00 < Energy of MO: 13 unocc 1.986203e-01 5.404778e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.229451e+01 -3.345532e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.171391e+01 5.908703e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): 4.808242e-02 1.157954e-01 -1.615465e-02 1.264179e-01 1.222133e-01 2.943227e-01 -4.106103e-02 3.213222e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 1.050558e-01 2.603646e-01 -4.116888e-02 2.837628e-01 2.670253e-01 6.617809e-01 -1.046409e-01 7.212532e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -5.697341e-02 -1.445692e-01 2.501423e-02 1.573910e-01 -1.448120e-01 -3.674583e-01 6.357984e-02 4.000481e-01 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.717262e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.647840e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 1.012965e-01 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.768614e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 7.754905e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.450096e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 9.057319e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.490432e-02 < < < ====== Optimization Logs ====== < Energy difference: -1.802074e-02 [a.u.] < Max gradient: 9.653856e-02 [a.u.] < Rms gradient: 2.687443e-02 [a.u.] < < < < ========== START: GEDIIS step 3 < < GEDIIS history is not sufficient. < Taking RFO step. < Lowest eigenvalue of the augmented Hessian = -0.003292 < 2nd lowest eigenvalue of the augmented Hessian = 0.495485 < 3rd lowest eigenvalue of the augmented Hessian = 1.000000 < Calculated RFO step size = 0.056675 < Trust radius is 0.300000 < < actual energy change = -2.222913e-03 < expected energy change = -1.646013e-03 < actual/expected energy change = 1.350483 < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 2.408469e-02 1.720946e-01 -9.918461e-02 1.274507e-02 9.106852e-02 -5.248623e-02 < Atom coordinates: 1 C 2.899543e+00 1.772337e-02 -9.478624e-02 1.534372e+00 9.378803e-03 -5.015872e-02 < Atom coordinates: 2 H -7.267310e-01 2.133732e+00 -1.461115e-02 -3.845695e-01 1.129122e+00 -7.731887e-03 < Atom coordinates: 3 H -5.709654e-01 -9.496314e-01 -1.714051e+00 -3.021419e-01 -5.025233e-01 -9.070367e-01 < Atom coordinates: 4 H -7.153682e-01 -9.024074e-01 1.572617e+00 -3.785566e-01 -4.775334e-01 8.321932e-01 < Atom coordinates: 5 H 3.716874e+00 1.024025e+00 -1.787933e+00 1.966885e+00 5.418908e-01 -9.461336e-01 < Atom coordinates: 6 H 3.578228e+00 1.009637e+00 1.570323e+00 1.893517e+00 5.342766e-01 8.309792e-01 < Atom coordinates: 7 H 3.382703e+00 -2.017623e+00 -1.882645e-01 1.790049e+00 -1.067680e+00 -9.962528e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.458256e+00 8.580060e-02 -9.631524e-02 7.716758e-01 4.540372e-02 -5.096783e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.458257e+00 8.580323e-02 -9.631544e-02 7.716763e-01 4.540511e-02 -5.096793e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.284867e+00 -3.496330e+01 < Energy of MO: 1 occ -8.523825e-01 -2.319469e+01 < Energy of MO: 2 occ -5.724612e-01 -1.557759e+01 < Energy of MO: 3 occ -5.487359e-01 -1.493198e+01 < Energy of MO: 4 occ -4.936554e-01 -1.343315e+01 < Energy of MO: 5 occ -4.451960e-01 -1.211450e+01 < Energy of MO: 6 occ -4.285238e-01 -1.166082e+01 < Energy of MO: 7 unocc 1.373054e-01 3.736300e+00 < Energy of MO: 8 unocc 1.498948e-01 4.078878e+00 < Energy of MO: 9 unocc 1.592262e-01 4.332800e+00 < Energy of MO: 10 unocc 1.714679e-01 4.665917e+00 < Energy of MO: 11 unocc 1.750762e-01 4.764105e+00 < Energy of MO: 12 unocc 1.864207e-01 5.072807e+00 < Energy of MO: 13 unocc 1.981057e-01 5.390774e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.229673e+01 -3.346137e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.170727e+01 5.906896e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): 3.886984e-02 1.083448e-01 -1.821745e-02 1.165390e-01 9.879730e-02 2.753851e-01 -4.630414e-02 2.962126e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 9.521547e-02 2.525869e-01 -2.883057e-02 2.714725e-01 2.420136e-01 6.420119e-01 -7.328001e-02 6.900144e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -5.634563e-02 -1.442421e-01 1.061312e-02 1.552200e-01 -1.432163e-01 -3.666269e-01 2.697587e-02 3.945299e-01 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.736266e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.667007e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 1.013217e-01 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.687830e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.027834e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.660519e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 9.009811e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.514567e-02 < < < ====== Optimization Logs ====== < Energy difference: -2.222913e-03 [a.u.] < Max gradient: 3.011362e-02 [a.u.] < Rms gradient: 1.379044e-02 [a.u.] < < < < ========== START: GEDIIS step 4 < < GEDIIS coefficients contains negative value. < Taking RFO step. < Lowest eigenvalue of the augmented Hessian = -0.003478 < 2nd lowest eigenvalue of the augmented Hessian = 0.455108 < 3rd lowest eigenvalue of the augmented Hessian = 0.826874 < Calculated RFO step size = 0.083981 < Trust radius is 0.300000 < < actual energy change = -2.499199e-03 < expected energy change = -1.738839e-03 < actual/expected energy change = 1.437281 < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 1.943283e-02 1.638557e-01 -8.119892e-02 1.028341e-02 8.670869e-02 -4.296862e-02 < Atom coordinates: 1 C 2.889914e+00 2.329138e-02 -1.038870e-01 1.529276e+00 1.232526e-02 -5.497462e-02 < Atom coordinates: 2 H -7.182428e-01 2.103528e+00 -2.913622e-02 -3.800777e-01 1.113139e+00 -1.541822e-02 < Atom coordinates: 3 H -5.986181e-01 -9.375905e-01 -1.723406e+00 -3.167750e-01 -4.961515e-01 -9.119870e-01 < Atom coordinates: 4 H -7.048569e-01 -8.794604e-01 1.552582e+00 -3.729942e-01 -4.653904e-01 8.215910e-01 < Atom coordinates: 5 H 3.697510e+00 1.007146e+00 -1.758409e+00 1.956638e+00 5.329587e-01 -9.305097e-01 < Atom coordinates: 6 H 3.601687e+00 9.991186e-01 1.572652e+00 1.905931e+00 5.287108e-01 8.322115e-01 < Atom coordinates: 7 H 3.401542e+00 -1.992339e+00 -1.850880e-01 1.800018e+00 -1.054301e+00 -9.794433e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.453030e+00 8.482328e-02 -9.306410e-02 7.689104e-01 4.488655e-02 -4.924740e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.453031e+00 8.482581e-02 -9.306395e-02 7.689106e-01 4.488788e-02 -4.924732e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.290270e+00 -3.511031e+01 < Energy of MO: 1 occ -8.580032e-01 -2.334764e+01 < Energy of MO: 2 occ -5.706416e-01 -1.552807e+01 < Energy of MO: 3 occ -5.527806e-01 -1.504205e+01 < Energy of MO: 4 occ -4.965469e-01 -1.351184e+01 < Energy of MO: 5 occ -4.442286e-01 -1.208817e+01 < Energy of MO: 6 occ -4.315861e-01 -1.174415e+01 < Energy of MO: 7 unocc 1.380535e-01 3.756657e+00 < Energy of MO: 8 unocc 1.524091e-01 4.147296e+00 < Energy of MO: 9 unocc 1.625866e-01 4.424241e+00 < Energy of MO: 10 unocc 1.698114e-01 4.620841e+00 < Energy of MO: 11 unocc 1.773861e-01 4.826960e+00 < Energy of MO: 12 unocc 1.899711e-01 5.169418e+00 < Energy of MO: 13 unocc 1.973021e-01 5.368906e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.229923e+01 -3.346817e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.178571e+01 5.928241e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): 3.705868e-02 9.120237e-02 -1.443921e-02 9.949728e-02 9.419379e-02 2.318133e-01 -3.670083e-02 2.528969e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 6.307946e-02 2.297732e-01 -6.186268e-03 2.383548e-01 1.603320e-01 5.840253e-01 -1.572393e-02 6.058375e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -2.602078e-02 -1.385708e-01 -8.252946e-03 1.412341e-01 -6.613823e-02 -3.522119e-01 -2.097690e-02 3.589812e-01 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.695844e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.657374e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.885586e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.531352e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.268268e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.706650e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.843018e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.297308e-02 < < < ====== Optimization Logs ====== < Energy difference: -2.499199e-03 [a.u.] < Max gradient: 1.802741e-02 [a.u.] < Rms gradient: 9.797423e-03 [a.u.] < < < < ========== START: GEDIIS step 5 < < GEDIIS history is not sufficient. < Taking RFO step. < Lowest eigenvalue of the augmented Hessian = -0.002164 < 2nd lowest eigenvalue of the augmented Hessian = 0.236908 < 3rd lowest eigenvalue of the augmented Hessian = 0.838349 < Calculated RFO step size = 0.089999 < Trust radius is 0.300000 < < actual energy change = -1.329674e-03 < expected energy change = -1.081790e-03 < actual/expected energy change = 1.229143 < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 2.992020e-02 1.498069e-01 -7.553352e-02 1.583309e-02 7.927439e-02 -3.997062e-02 < Atom coordinates: 1 C 2.865820e+00 2.937736e-02 -1.093529e-01 1.516527e+00 1.554583e-02 -5.786704e-02 < Atom coordinates: 2 H -7.108875e-01 2.073279e+00 -4.579815e-02 -3.761855e-01 1.097132e+00 -2.423534e-02 < Atom coordinates: 3 H -6.336440e-01 -9.185562e-01 -1.732664e+00 -3.353100e-01 -4.860790e-01 -9.168865e-01 < Atom coordinates: 4 H -7.005035e-01 -8.590412e-01 1.542832e+00 -3.706905e-01 -4.545850e-01 8.164317e-01 < Atom coordinates: 5 H 3.680013e+00 9.923472e-01 -1.732965e+00 1.947379e+00 5.251275e-01 -9.170457e-01 < Atom coordinates: 6 H 3.629186e+00 9.851548e-01 1.576196e+00 1.920483e+00 5.213215e-01 8.340870e-01 < Atom coordinates: 7 H 3.428463e+00 -1.964818e+00 -1.786047e-01 1.814265e+00 -1.039737e+00 -9.451352e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.448051e+00 8.190956e-02 -9.299109e-02 7.662757e-01 4.334467e-02 -4.920876e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.448051e+00 8.191178e-02 -9.299093e-02 7.662757e-01 4.334585e-02 -4.920868e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.297479e+00 -3.530649e+01 < Energy of MO: 1 occ -8.613893e-01 -2.343978e+01 < Energy of MO: 2 occ -5.689867e-01 -1.548304e+01 < Energy of MO: 3 occ -5.565941e-01 -1.514582e+01 < Energy of MO: 4 occ -5.036479e-01 -1.370507e+01 < Energy of MO: 5 occ -4.409445e-01 -1.199881e+01 < Energy of MO: 6 occ -4.319315e-01 -1.175355e+01 < Energy of MO: 7 unocc 1.391189e-01 3.785649e+00 < Energy of MO: 8 unocc 1.548921e-01 4.214863e+00 < Energy of MO: 9 unocc 1.629424e-01 4.433925e+00 < Energy of MO: 10 unocc 1.673686e-01 4.554369e+00 < Energy of MO: 11 unocc 1.816904e-01 4.944088e+00 < Energy of MO: 12 unocc 1.921546e-01 5.228836e+00 < Energy of MO: 13 unocc 1.969902e-01 5.360418e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.230056e+01 -3.347179e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.187969e+01 5.953813e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): 2.950234e-02 7.389427e-02 -4.050134e-03 7.966903e-02 7.498749e-02 1.878205e-01 -1.029441e-02 2.024985e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 2.663189e-02 1.955571e-01 4.626478e-03 1.974164e-01 6.769153e-02 4.970566e-01 1.175934e-02 5.017825e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: 2.870450e-03 -1.216628e-01 -8.676611e-03 1.220056e-01 7.295958e-03 -3.092361e-01 -2.205375e-02 3.101073e-01 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.636666e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.631356e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.525431e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.432433e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.384509e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.662244e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.670203e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.005401e-02 < < < ====== Optimization Logs ====== < Energy difference: -1.329674e-03 [a.u.] < Max gradient: 1.211386e-02 [a.u.] < Rms gradient: 6.016376e-03 [a.u.] < < < < ========== START: GEDIIS step 6 < < Taking GEDIIS step. < Taking RFO step. < Lowest eigenvalue of the augmented Hessian = -0.000626 < 2nd lowest eigenvalue of the augmented Hessian = 0.181699 < 3rd lowest eigenvalue of the augmented Hessian = 0.827881 < Calculated RFO step size = 0.043007 < Trust radius is 0.300000 < < actual energy change = -3.100328e-04 < expected energy change = -3.633666e-04 < actual/expected energy change = 0.853223 < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 3.549388e-02 1.414361e-01 -8.050323e-02 1.878255e-02 7.484478e-02 -4.260048e-02 < Atom coordinates: 1 C 2.859856e+00 3.062872e-02 -1.085348e-01 1.513371e+00 1.620802e-02 -5.743413e-02 < Atom coordinates: 2 H -7.094513e-01 2.065363e+00 -5.234073e-02 -3.754255e-01 1.092943e+00 -2.769752e-02 < Atom coordinates: 3 H -6.495177e-01 -9.080172e-01 -1.736025e+00 -3.437100e-01 -4.805020e-01 -9.186649e-01 < Atom coordinates: 4 H -7.057361e-01 -8.557099e-01 1.548763e+00 -3.734595e-01 -4.528221e-01 8.195698e-01 < Atom coordinates: 5 H 3.678100e+00 9.906347e-01 -1.729842e+00 1.946367e+00 5.242213e-01 -9.153931e-01 < Atom coordinates: 6 H 3.637414e+00 9.770946e-01 1.575897e+00 1.924837e+00 5.170562e-01 8.339290e-01 < Atom coordinates: 7 H 3.442209e+00 -1.953880e+00 -1.733043e-01 1.821538e+00 -1.033949e+00 -9.170871e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.447909e+00 7.930446e-02 -9.451024e-02 7.662002e-01 4.196611e-02 -5.001266e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.447909e+00 7.930640e-02 -9.451024e-02 7.662002e-01 4.196714e-02 -5.001267e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.298741e+00 -3.534083e+01 < Energy of MO: 1 occ -8.620567e-01 -2.345795e+01 < Energy of MO: 2 occ -5.680605e-01 -1.545784e+01 < Energy of MO: 3 occ -5.573764e-01 -1.516711e+01 < Energy of MO: 4 occ -5.060559e-01 -1.377059e+01 < Energy of MO: 5 occ -4.394763e-01 -1.195886e+01 < Energy of MO: 6 occ -4.318762e-01 -1.175204e+01 < Energy of MO: 7 unocc 1.392696e-01 3.789750e+00 < Energy of MO: 8 unocc 1.556199e-01 4.234666e+00 < Energy of MO: 9 unocc 1.627178e-01 4.427813e+00 < Energy of MO: 10 unocc 1.664733e-01 4.530005e+00 < Energy of MO: 11 unocc 1.829564e-01 4.978537e+00 < Energy of MO: 12 unocc 1.925295e-01 5.239037e+00 < Energy of MO: 13 unocc 1.966717e-01 5.351752e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.230105e+01 -3.347312e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.189507e+01 5.958000e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): 1.739127e-02 6.778264e-02 6.303307e-04 6.998099e-02 4.420421e-02 1.722863e-01 1.602141e-03 1.778740e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 1.369299e-02 1.743283e-01 4.914561e-04 1.748659e-01 3.480412e-02 4.430984e-01 1.249157e-03 4.444650e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: 3.698277e-03 -1.065457e-01 1.388746e-04 1.066099e-01 9.400084e-03 -2.708121e-01 3.529840e-04 2.709755e-01 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.619195e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.617865e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.352907e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.455037e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.389651e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.634236e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.640902e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.897866e-02 < < < ====== Optimization Logs ====== < Energy difference: -4.889739e-04 [a.u.] < Max gradient: 1.183922e-02 [a.u.] < Rms gradient: 5.151528e-03 [a.u.] < < < < ========== START: GEDIIS step 7 < < GEDIIS coefficients contains negative value. < Taking RFO step. < Lowest eigenvalue of the augmented Hessian = -0.001494 < 2nd lowest eigenvalue of the augmented Hessian = 0.102788 < 3rd lowest eigenvalue of the augmented Hessian = 0.584121 < Calculated RFO step size = 0.106706 < Trust radius is 0.300000 < < actual energy change = -9.428358e-04 < expected energy change = -7.470878e-04 < actual/expected energy change = 1.262015 < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 4.055754e-02 1.148525e-01 -9.306614e-02 2.146212e-02 6.077733e-02 -4.924848e-02 < Atom coordinates: 1 C 2.856358e+00 3.392242e-02 -1.041180e-01 1.511520e+00 1.795097e-02 -5.509689e-02 < Atom coordinates: 2 H -7.054270e-01 2.043210e+00 -7.310028e-02 -3.732959e-01 1.081220e+00 -3.868300e-02 < Atom coordinates: 3 H -7.007044e-01 -8.748050e-01 -1.747476e+00 -3.707968e-01 -4.629268e-01 -9.247243e-01 < Atom coordinates: 4 H -7.261402e-01 -8.471584e-01 1.569890e+00 -3.842568e-01 -4.482969e-01 8.307500e-01 < Atom coordinates: 5 H 3.676650e+00 9.889241e-01 -1.725704e+00 1.945599e+00 5.233161e-01 -9.132033e-01 < Atom coordinates: 6 H 3.659218e+00 9.499174e-01 1.572691e+00 1.936375e+00 5.026746e-01 8.322321e-01 < Atom coordinates: 7 H 3.487855e+00 -1.921314e+00 -1.550068e-01 1.845694e+00 -1.016716e+00 -8.202608e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.448481e+00 7.078228e-02 -9.749105e-02 7.665034e-01 3.745637e-02 -5.159004e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.448481e+00 7.078333e-02 -9.749137e-02 7.665034e-01 3.745692e-02 -5.159021e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.298920e+00 -3.534569e+01 < Energy of MO: 1 occ -8.655015e-01 -2.355168e+01 < Energy of MO: 2 occ -5.642310e-01 -1.535363e+01 < Energy of MO: 3 occ -5.587913e-01 -1.520561e+01 < Energy of MO: 4 occ -5.098800e-01 -1.387465e+01 < Energy of MO: 5 occ -4.366164e-01 -1.188103e+01 < Energy of MO: 6 occ -4.332556e-01 -1.178958e+01 < Energy of MO: 7 unocc 1.388652e-01 3.778743e+00 < Energy of MO: 8 unocc 1.572901e-01 4.280116e+00 < Energy of MO: 9 unocc 1.628616e-01 4.431724e+00 < Energy of MO: 10 unocc 1.648717e-01 4.486423e+00 < Energy of MO: 11 unocc 1.852310e-01 5.040434e+00 < Energy of MO: 12 unocc 1.935793e-01 5.267603e+00 < Energy of MO: 13 unocc 1.955682e-01 5.321725e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.230199e+01 -3.347569e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.189935e+01 5.959164e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -2.426242e-02 4.486314e-02 7.689670e-03 5.158001e-02 -6.166894e-02 1.140308e-01 1.954519e-02 1.311033e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): -2.463657e-02 1.019556e-01 -9.746549e-03 1.053418e-01 -6.261993e-02 2.591453e-01 -2.477326e-02 2.677522e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: 3.741490e-04 -5.709242e-02 1.743622e-02 5.969679e-02 9.509921e-04 -1.451145e-01 4.431846e-02 1.517341e-01 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.580745e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.583891e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.835414e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.563906e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.455694e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.588271e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.601583e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.601493e-02 < < < ====== Optimization Logs ====== < Energy difference: -9.428358e-04 [a.u.] < Max gradient: 8.962959e-03 [a.u.] < Rms gradient: 4.504915e-03 [a.u.] < < < < ========== START: GEDIIS step 8 < < GEDIIS history is not sufficient. < Taking RFO step. < Lowest eigenvalue of the augmented Hessian = -0.000434 < 2nd lowest eigenvalue of the augmented Hessian = 0.081342 < 3rd lowest eigenvalue of the augmented Hessian = 0.537440 < Calculated RFO step size = 0.052119 < Trust radius is 0.300000 < < actual energy change = -3.128443e-04 < expected energy change = -2.167681e-04 < actual/expected energy change = 1.443221 < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 3.504071e-02 1.030442e-01 -9.584641e-02 1.854274e-02 5.452864e-02 -5.071974e-02 < Atom coordinates: 1 C 2.861555e+00 3.594873e-02 -1.000125e-01 1.514270e+00 1.902325e-02 -5.292434e-02 < Atom coordinates: 2 H -7.036854e-01 2.034649e+00 -8.327127e-02 -3.723743e-01 1.076690e+00 -4.406526e-02 < Atom coordinates: 3 H -7.270222e-01 -8.599746e-01 -1.754258e+00 -3.847236e-01 -4.550789e-01 -9.283133e-01 < Atom coordinates: 4 H -7.378898e-01 -8.442570e-01 1.580160e+00 -3.904744e-01 -4.467615e-01 8.361845e-01 < Atom coordinates: 5 H 3.679031e+00 9.913896e-01 -1.729219e+00 1.946859e+00 5.246208e-01 -9.150632e-01 < Atom coordinates: 6 H 3.668510e+00 9.372351e-01 1.572177e+00 1.941292e+00 4.959634e-01 8.319605e-01 < Atom coordinates: 7 H 3.512829e+00 -1.910485e+00 -1.456207e-01 1.858909e+00 -1.010985e+00 -7.705915e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.448364e+00 6.720289e-02 -9.700612e-02 7.664414e-01 3.556224e-02 -5.133343e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.448364e+00 6.720355e-02 -9.700639e-02 7.664414e-01 3.556259e-02 -5.133357e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.296378e+00 -3.527651e+01 < Energy of MO: 1 occ -8.674706e-01 -2.360526e+01 < Energy of MO: 2 occ -5.617389e-01 -1.528582e+01 < Energy of MO: 3 occ -5.587262e-01 -1.520383e+01 < Energy of MO: 4 occ -5.096222e-01 -1.386764e+01 < Energy of MO: 5 occ -4.361892e-01 -1.186941e+01 < Energy of MO: 6 occ -4.345432e-01 -1.182462e+01 < Energy of MO: 7 unocc 1.381566e-01 3.759463e+00 < Energy of MO: 8 unocc 1.576599e-01 4.290178e+00 < Energy of MO: 9 unocc 1.632436e-01 4.442121e+00 < Energy of MO: 10 unocc 1.646495e-01 4.480376e+00 < Energy of MO: 11 unocc 1.853414e-01 5.043435e+00 < Energy of MO: 12 unocc 1.937826e-01 5.273135e+00 < Energy of MO: 13 unocc 1.949328e-01 5.304433e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.230230e+01 -3.347654e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.186929e+01 5.950984e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -3.694411e-02 3.078800e-02 4.762098e-03 4.832645e-02 -9.390257e-02 7.825531e-02 1.210405e-02 1.228336e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): -3.799768e-02 6.710956e-02 -9.860110e-03 7.774792e-02 -9.658049e-02 1.705755e-01 -2.506191e-02 1.976155e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: 1.053573e-03 -3.632156e-02 1.462221e-02 3.916854e-02 2.677917e-03 -9.232022e-02 3.716595e-02 9.955653e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.568367e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.573800e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.613154e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.621186e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.520132e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.585200e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.606074e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.475921e-02 < < < ====== Optimization Logs ====== < Energy difference: -3.128443e-04 [a.u.] < Max gradient: 1.094379e-02 [a.u.] < Rms gradient: 3.741262e-03 [a.u.] < < < < ========== START: GEDIIS step 9 < < GEDIIS coefficients contains negative value. < Taking RFO step. < Lowest eigenvalue of the augmented Hessian = -0.000306 < 2nd lowest eigenvalue of the augmented Hessian = 0.070907 < 3rd lowest eigenvalue of the augmented Hessian = 0.445111 < Calculated RFO step size = 0.042165 < Trust radius is 0.300000 < < actual energy change = -1.967718e-04 < expected energy change = -1.530912e-04 < actual/expected energy change = 1.285324 < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 2.509456e-02 9.560761e-02 -9.499799e-02 1.327947e-02 5.059337e-02 -5.027077e-02 < Atom coordinates: 1 C 2.868567e+00 3.796013e-02 -9.613444e-02 1.517980e+00 2.008764e-02 -5.087215e-02 < Atom coordinates: 2 H -7.028040e-01 2.030394e+00 -9.108190e-02 -3.719078e-01 1.074438e+00 -4.819846e-02 < Atom coordinates: 3 H -7.484448e-01 -8.503363e-01 -1.760130e+00 -3.960599e-01 -4.499786e-01 -9.314205e-01 < Atom coordinates: 4 H -7.474907e-01 -8.427734e-01 1.586330e+00 -3.955550e-01 -4.459764e-01 8.394495e-01 < Atom coordinates: 5 H 3.682265e+00 9.957974e-01 -1.736431e+00 1.948571e+00 5.269533e-01 -9.188797e-01 < Atom coordinates: 6 H 3.675934e+00 9.297352e-01 1.575241e+00 1.945220e+00 4.919947e-01 8.335817e-01 < Atom coordinates: 7 H 3.535247e+00 -1.908836e+00 -1.386863e-01 1.870772e+00 -1.010112e+00 -7.338963e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.447291e+00 6.521772e-02 -9.527662e-02 7.658732e-01 3.451173e-02 -5.041821e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.447291e+00 6.521818e-02 -9.527670e-02 7.658732e-01 3.451197e-02 -5.041826e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.292441e+00 -3.516939e+01 < Energy of MO: 1 occ -8.688024e-01 -2.364151e+01 < Energy of MO: 2 occ -5.593718e-01 -1.522140e+01 < Energy of MO: 3 occ -5.581261e-01 -1.518751e+01 < Energy of MO: 4 occ -5.080834e-01 -1.382576e+01 < Energy of MO: 5 occ -4.366594e-01 -1.188220e+01 < Energy of MO: 6 occ -4.354880e-01 -1.185033e+01 < Energy of MO: 7 unocc 1.372737e-01 3.735437e+00 < Energy of MO: 8 unocc 1.575652e-01 4.287602e+00 < Energy of MO: 9 unocc 1.637156e-01 4.454964e+00 < Energy of MO: 10 unocc 1.646141e-01 4.479413e+00 < Energy of MO: 11 unocc 1.847479e-01 5.027286e+00 < Energy of MO: 12 unocc 1.935864e-01 5.267795e+00 < Energy of MO: 13 unocc 1.943734e-01 5.289212e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.230250e+01 -3.347707e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.182098e+01 5.937837e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -3.203188e-02 1.840856e-02 -9.984715e-04 3.695826e-02 -8.141693e-02 4.678990e-02 -2.537862e-03 9.393855e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): -3.931605e-02 4.321044e-02 -5.584564e-03 5.868629e-02 -9.993145e-02 1.098300e-01 -1.419455e-02 1.491657e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: 7.284171e-03 -2.480188e-02 4.586093e-03 2.625309e-02 1.851452e-02 -6.304010e-02 1.165669e-02 6.672870e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.560605e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.571719e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.476458e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.650900e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.590466e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.595427e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.616283e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.393705e-02 < < < ====== Optimization Logs ====== < Energy difference: -1.967718e-04 [a.u.] < Max gradient: 8.189068e-03 [a.u.] < Rms gradient: 2.765758e-03 [a.u.] < < < < ========== START: GEDIIS step 10 < < GEDIIS history is not sufficient. < Taking RFO step. < Lowest eigenvalue of the augmented Hessian = -0.000090 < 2nd lowest eigenvalue of the augmented Hessian = 0.072268 < 3rd lowest eigenvalue of the augmented Hessian = 0.376901 < Calculated RFO step size = 0.016380 < Trust radius is 0.300000 < < actual energy change = -6.043489e-05 < expected energy change = -4.490882e-05 < actual/expected energy change = 1.345724 < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 1.966455e-02 9.472739e-02 -9.313386e-02 1.040603e-02 5.012757e-02 -4.928432e-02 < Atom coordinates: 1 C 2.871632e+00 3.838593e-02 -9.557701e-02 1.519602e+00 2.031296e-02 -5.057717e-02 < Atom coordinates: 2 H -7.032372e-01 2.031036e+00 -9.327550e-02 -3.721371e-01 1.074778e+00 -4.935927e-02 < Atom coordinates: 3 H -7.554540e-01 -8.487721e-01 -1.761755e+00 -3.997690e-01 -4.491508e-01 -9.322806e-01 < Atom coordinates: 4 H -7.503269e-01 -8.425858e-01 1.586078e+00 -3.970559e-01 -4.458772e-01 8.393162e-01 < Atom coordinates: 5 H 3.682853e+00 9.980993e-01 -1.740745e+00 1.948882e+00 5.281714e-01 -9.211626e-01 < Atom coordinates: 6 H 3.678855e+00 9.298130e-01 1.579677e+00 1.946766e+00 4.920358e-01 8.359291e-01 < Atom coordinates: 7 H 3.544382e+00 -1.913154e+00 -1.371590e-01 1.875606e+00 -1.012398e+00 -7.258143e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.446425e+00 6.505144e-02 -9.439053e-02 7.654153e-01 3.442374e-02 -4.994932e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.446425e+00 6.505188e-02 -9.439052e-02 7.654151e-01 3.442397e-02 -4.994931e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.290228e+00 -3.510916e+01 < Energy of MO: 1 occ -8.689269e-01 -2.364489e+01 < Energy of MO: 2 occ -5.583779e-01 -1.519436e+01 < Energy of MO: 3 occ -5.577194e-01 -1.517644e+01 < Energy of MO: 4 occ -5.070459e-01 -1.379753e+01 < Energy of MO: 5 occ -4.369611e-01 -1.189041e+01 < Energy of MO: 6 occ -4.357998e-01 -1.185881e+01 < Energy of MO: 7 unocc 1.368648e-01 3.724310e+00 < Energy of MO: 8 unocc 1.573164e-01 4.280831e+00 < Energy of MO: 9 unocc 1.639715e-01 4.461928e+00 < Energy of MO: 10 unocc 1.644841e-01 4.475876e+00 < Energy of MO: 11 unocc 1.842503e-01 5.013747e+00 < Energy of MO: 12 unocc 1.934348e-01 5.263671e+00 < Energy of MO: 13 unocc 1.940290e-01 5.279840e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.230256e+01 -3.347724e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.179297e+01 5.930216e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -1.859257e-02 1.457951e-02 -2.995250e-03 2.381633e-02 -4.725762e-02 3.705743e-02 -7.613169e-03 6.053508e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): -3.089898e-02 3.841647e-02 -2.439464e-03 4.936115e-02 -7.853738e-02 9.764494e-02 -6.200500e-03 1.254635e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: 1.230640e-02 -2.383696e-02 -5.557863e-04 2.683201e-02 3.127976e-02 -6.058751e-02 -1.412668e-03 6.820019e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.558773e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.573844e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.461988e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.641395e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.616367e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.606392e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.617068e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.382964e-02 < < < ====== Optimization Logs ====== < Energy difference: -6.043489e-05 [a.u.] < Max gradient: 3.320527e-03 [a.u.] < Rms gradient: 1.614915e-03 [a.u.] < < < < ========== START: GEDIIS step 11 < < GEDIIS coefficients contains negative value. < Taking RFO step. < Lowest eigenvalue of the augmented Hessian = -0.000037 < 2nd lowest eigenvalue of the augmented Hessian = 0.074216 < 3rd lowest eigenvalue of the augmented Hessian = 0.302528 < Calculated RFO step size = 0.009571 < Trust radius is 0.300000 < < actual energy change = -2.504858e-05 < expected energy change = -1.847688e-05 < actual/expected energy change = 1.355671 < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 1.796809e-02 9.557342e-02 -9.196916e-02 9.508304e-03 5.057528e-02 -4.866798e-02 < Atom coordinates: 1 C 2.872881e+00 3.781762e-02 -9.633046e-02 1.520263e+00 2.001222e-02 -5.097589e-02 < Atom coordinates: 2 H -7.042133e-01 2.032783e+00 -9.370997e-02 -3.726536e-01 1.075702e+00 -4.958918e-02 < Atom coordinates: 3 H -7.580075e-01 -8.490620e-01 -1.761699e+00 -4.011203e-01 -4.493042e-01 -9.322511e-01 < Atom coordinates: 4 H -7.512792e-01 -8.425917e-01 1.584188e+00 -3.975598e-01 -4.458803e-01 8.383160e-01 < Atom coordinates: 5 H 3.681713e+00 9.988815e-01 -1.742955e+00 1.948278e+00 5.285853e-01 -9.223319e-01 < Atom coordinates: 6 H 3.680074e+00 9.315275e-01 1.583716e+00 1.947411e+00 4.929431e-01 8.380664e-01 < Atom coordinates: 7 H 3.549232e+00 -1.917380e+00 -1.371308e-01 1.878173e+00 -1.014634e+00 -7.256648e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.446262e+00 6.515306e-02 -9.424005e-02 7.653287e-01 3.447752e-02 -4.986968e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.446261e+00 6.515351e-02 -9.424002e-02 7.653286e-01 3.447775e-02 -4.986967e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.289118e+00 -3.507897e+01 < Energy of MO: 1 occ -8.687065e-01 -2.363890e+01 < Energy of MO: 2 occ -5.578910e-01 -1.518111e+01 < Energy of MO: 3 occ -5.575407e-01 -1.517158e+01 < Energy of MO: 4 occ -5.066259e-01 -1.378610e+01 < Energy of MO: 5 occ -4.369254e-01 -1.188944e+01 < Energy of MO: 6 occ -4.358953e-01 -1.186141e+01 < Energy of MO: 7 unocc 1.367004e-01 3.719838e+00 < Energy of MO: 8 unocc 1.571329e-01 4.275839e+00 < Energy of MO: 9 unocc 1.640656e-01 4.464489e+00 < Energy of MO: 10 unocc 1.642482e-01 4.469457e+00 < Energy of MO: 11 unocc 1.840282e-01 5.007701e+00 < Energy of MO: 12 unocc 1.933561e-01 5.261531e+00 < Energy of MO: 13 unocc 1.937864e-01 5.273239e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.230259e+01 -3.347731e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.177841e+01 5.926253e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -6.998606e-03 1.379354e-02 -2.581753e-03 1.568144e-02 -1.778868e-02 3.505968e-02 -6.562163e-03 3.985825e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): -2.025374e-02 3.822020e-02 -1.152734e-03 4.327039e-02 -5.147988e-02 9.714608e-02 -2.929959e-03 1.099824e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: 1.325513e-02 -2.442666e-02 -1.429019e-03 2.782809e-02 3.369120e-02 -6.208640e-02 -3.632204e-03 7.073196e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.559126e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.574281e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.476279e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.620859e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.617006e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.613345e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.612087e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.394503e-02 < < < ====== Optimization Logs ====== < Energy difference: -2.504858e-05 [a.u.] < Max gradient: 2.185597e-03 [a.u.] < Rms gradient: 1.128586e-03 [a.u.] < < < < ========== START: GEDIIS step 12 < < GEDIIS history is not sufficient. < Taking RFO step. < Lowest eigenvalue of the augmented Hessian = -0.000020 < 2nd lowest eigenvalue of the augmented Hessian = 0.073644 < 3rd lowest eigenvalue of the augmented Hessian = 0.245777 < Calculated RFO step size = 0.007198 < Trust radius is 0.300000 < < actual energy change = -1.476561e-05 < expected energy change = -9.903022e-06 < actual/expected energy change = 1.491021 < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 1.867946e-02 9.659537e-02 -9.161138e-02 9.884742e-03 5.111607e-02 -4.847865e-02 < Atom coordinates: 1 C 2.873629e+00 3.662663e-02 -9.722712e-02 1.520659e+00 1.938198e-02 -5.145038e-02 < Atom coordinates: 2 H -7.052615e-01 2.034296e+00 -9.375655e-02 -3.732083e-01 1.076503e+00 -4.961383e-02 < Atom coordinates: 3 H -7.596970e-01 -8.491190e-01 -1.761014e+00 -4.020143e-01 -4.493344e-01 -9.318882e-01 < Atom coordinates: 4 H -7.521916e-01 -8.425034e-01 1.582308e+00 -3.980426e-01 -4.458336e-01 8.373212e-01 < Atom coordinates: 5 H 3.679676e+00 9.987614e-01 -1.743987e+00 1.947201e+00 5.285218e-01 -9.228782e-01 < Atom coordinates: 6 H 3.680331e+00 9.326987e-01 1.586535e+00 1.947547e+00 4.935629e-01 8.395583e-01 < Atom coordinates: 7 H 3.553202e+00 -1.919807e+00 -1.371379e-01 1.880273e+00 -1.015918e+00 -7.257026e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.446796e+00 6.509121e-02 -9.443723e-02 7.656113e-01 3.444478e-02 -4.997403e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.446795e+00 6.509165e-02 -9.443723e-02 7.656112e-01 3.444502e-02 -4.997403e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.288666e+00 -3.506666e+01 < Energy of MO: 1 occ -8.685071e-01 -2.363347e+01 < Energy of MO: 2 occ -5.576634e-01 -1.517492e+01 < Energy of MO: 3 occ -5.574443e-01 -1.516895e+01 < Energy of MO: 4 occ -5.066297e-01 -1.378621e+01 < Energy of MO: 5 occ -4.367594e-01 -1.188492e+01 < Energy of MO: 6 occ -4.358604e-01 -1.186046e+01 < Energy of MO: 7 unocc 1.366478e-01 3.718405e+00 < Energy of MO: 8 unocc 1.570522e-01 4.273643e+00 < Energy of MO: 9 unocc 1.640006e-01 4.462719e+00 < Energy of MO: 10 unocc 1.640631e-01 4.464420e+00 < Energy of MO: 11 unocc 1.840264e-01 5.007653e+00 < Energy of MO: 12 unocc 1.932818e-01 5.259508e+00 < Energy of MO: 13 unocc 1.936683e-01 5.270024e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.230260e+01 -3.347735e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.177214e+01 5.924550e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -1.016516e-05 1.372784e-02 -1.345887e-03 1.379366e-02 -2.583728e-05 3.489269e-02 -3.420905e-03 3.505999e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): -1.016726e-02 3.779556e-02 -1.061109e-03 3.915359e-02 -2.584259e-02 9.606676e-02 -2.697070e-03 9.951852e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: 1.015709e-02 -2.406773e-02 -2.847788e-04 2.612476e-02 2.581675e-02 -6.117407e-02 -7.238357e-04 6.640253e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.560471e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.571992e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.489719e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.599083e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.604104e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.615312e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.604960e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.411458e-02 < < < ====== Optimization Logs ====== < Energy difference: -1.476561e-05 [a.u.] < Max gradient: 2.540788e-03 [a.u.] < Rms gradient: 9.198483e-04 [a.u.] < < < < ========== START: GEDIIS step 13 < < GEDIIS coefficients contains negative value. < Taking RFO step. < Lowest eigenvalue of the augmented Hessian = -0.000022 < 2nd lowest eigenvalue of the augmented Hessian = 0.070070 < 3rd lowest eigenvalue of the augmented Hessian = 0.185482 < Calculated RFO step size = 0.009828 < Trust radius is 0.300000 < < actual energy change = -1.623468e-05 < expected energy change = -1.118768e-05 < actual/expected energy change = 1.451121 < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 2.101641e-02 9.793871e-02 -9.162995e-02 1.112141e-02 5.182693e-02 -4.848848e-02 < Atom coordinates: 1 C 2.874850e+00 3.439247e-02 -9.812021e-02 1.521305e+00 1.819971e-02 -5.192298e-02 < Atom coordinates: 2 H -7.065176e-01 2.035864e+00 -9.379791e-02 -3.738730e-01 1.077333e+00 -4.963571e-02 < Atom coordinates: 3 H -7.622783e-01 -8.484090e-01 -1.759640e+00 -4.033803e-01 -4.489587e-01 -9.311615e-01 < Atom coordinates: 4 H -7.540470e-01 -8.422219e-01 1.579883e+00 -3.990245e-01 -4.456846e-01 8.360380e-01 < Atom coordinates: 5 H 3.676276e+00 9.980596e-01 -1.744910e+00 1.945402e+00 5.281504e-01 -9.233667e-01 < Atom coordinates: 6 H 3.679752e+00 9.332109e-01 1.589048e+00 1.947241e+00 4.938339e-01 8.408878e-01 < Atom coordinates: 7 H 3.559316e+00 -1.921285e+00 -1.367225e-01 1.883509e+00 -1.016700e+00 -7.235042e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.448098e+00 6.476524e-02 -9.477082e-02 7.663002e-01 3.427229e-02 -5.015056e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.448097e+00 6.476565e-02 -9.477085e-02 7.663002e-01 3.427250e-02 -5.015057e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.288425e+00 -3.506011e+01 < Energy of MO: 1 occ -8.683982e-01 -2.363051e+01 < Energy of MO: 2 occ -5.575681e-01 -1.517232e+01 < Energy of MO: 3 occ -5.572565e-01 -1.516384e+01 < Energy of MO: 4 occ -5.068605e-01 -1.379249e+01 < Energy of MO: 5 occ -4.365241e-01 -1.187852e+01 < Energy of MO: 6 occ -4.357696e-01 -1.185799e+01 < Energy of MO: 7 unocc 1.366182e-01 3.717599e+00 < Energy of MO: 8 unocc 1.570360e-01 4.273200e+00 < Energy of MO: 9 unocc 1.637306e-01 4.455373e+00 < Energy of MO: 10 unocc 1.640078e-01 4.462916e+00 < Energy of MO: 11 unocc 1.841556e-01 5.011168e+00 < Energy of MO: 12 unocc 1.931848e-01 5.256869e+00 < Energy of MO: 13 unocc 1.936063e-01 5.268339e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.230262e+01 -3.347739e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.176860e+01 5.923586e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): 5.610107e-03 1.349741e-02 2.251012e-04 1.461862e-02 1.425947e-02 3.430700e-02 5.721504e-04 3.715683e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 3.007714e-03 3.567359e-02 -1.425909e-03 3.582855e-02 7.644848e-03 9.067325e-02 -3.624300e-03 9.106711e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: 2.602393e-03 -2.217618e-02 1.651010e-03 2.238931e-02 6.614625e-03 -5.636625e-02 4.196450e-03 5.690797e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.562943e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.566471e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.503232e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.568363e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.577842e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.612936e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.594128e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.437638e-02 < < < ====== Optimization Logs ====== < Energy difference: -1.623468e-05 [a.u.] < Max gradient: 2.432440e-03 [a.u.] < Rms gradient: 8.323430e-04 [a.u.] < < < < ========== START: GEDIIS step 14 < < GEDIIS history is not sufficient. < Taking RFO step. < Lowest eigenvalue of the augmented Hessian = -0.000021 < 2nd lowest eigenvalue of the augmented Hessian = 0.062034 < 3rd lowest eigenvalue of the augmented Hessian = 0.149565 < Calculated RFO step size = 0.011292 < Trust radius is 0.300000 < < actual energy change = -1.485371e-05 < expected energy change = -1.031097e-05 < actual/expected energy change = 1.440574 < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 2.388239e-02 9.932288e-02 -9.189217e-02 1.263802e-02 5.255940e-02 -4.862724e-02 < Atom coordinates: 1 C 2.876440e+00 3.153110e-02 -9.845487e-02 1.522147e+00 1.668554e-02 -5.210007e-02 < Atom coordinates: 2 H -7.072961e-01 2.036926e+00 -9.382042e-02 -3.742850e-01 1.077895e+00 -4.964763e-02 < Atom coordinates: 3 H -7.652315e-01 -8.468534e-01 -1.757747e+00 -4.049431e-01 -4.481355e-01 -9.301598e-01 < Atom coordinates: 4 H -7.566392e-01 -8.417882e-01 1.577412e+00 -4.003962e-01 -4.454551e-01 8.347304e-01 < Atom coordinates: 5 H 3.672421e+00 9.970316e-01 -1.745721e+00 1.943361e+00 5.276064e-01 -9.237956e-01 < Atom coordinates: 6 H 3.678052e+00 9.325862e-01 1.590122e+00 1.946341e+00 4.935033e-01 8.414564e-01 < Atom coordinates: 7 H 3.566739e+00 -1.921207e+00 -1.357891e-01 1.887437e+00 -1.016659e+00 -7.185648e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.449728e+00 6.422471e-02 -9.498923e-02 7.671630e-01 3.398625e-02 -5.026614e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.449728e+00 6.422506e-02 -9.498929e-02 7.671631e-01 3.398644e-02 -5.026616e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.288432e+00 -3.506030e+01 < Energy of MO: 1 occ -8.685126e-01 -2.363362e+01 < Energy of MO: 2 occ -5.575415e-01 -1.517160e+01 < Energy of MO: 3 occ -5.571004e-01 -1.515960e+01 < Energy of MO: 4 occ -5.071787e-01 -1.380115e+01 < Energy of MO: 5 occ -4.363317e-01 -1.187329e+01 < Energy of MO: 6 occ -4.357216e-01 -1.185668e+01 < Energy of MO: 7 unocc 1.366010e-01 3.717132e+00 < Energy of MO: 8 unocc 1.571050e-01 4.275079e+00 < Energy of MO: 9 unocc 1.635748e-01 4.451131e+00 < Energy of MO: 10 unocc 1.639449e-01 4.461204e+00 < Energy of MO: 11 unocc 1.843473e-01 5.016385e+00 < Energy of MO: 12 unocc 1.931575e-01 5.256125e+00 < Energy of MO: 13 unocc 1.935784e-01 5.267579e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.230263e+01 -3.347743e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.176857e+01 5.923577e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): 8.411925e-03 1.276433e-02 1.106425e-03 1.532686e-02 2.138099e-02 3.244369e-02 2.812254e-03 3.895701e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 1.527159e-02 3.180386e-02 -1.811992e-03 3.532691e-02 3.881651e-02 8.083737e-02 -4.605626e-03 8.979206e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -6.859661e-03 -1.903953e-02 2.918418e-03 2.044691e-02 -1.743552e-02 -4.839368e-02 7.417880e-03 5.197086e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.565658e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.559508e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.515012e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.536529e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.545706e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.604853e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.582221e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.467347e-02 < < < ====== Optimization Logs ====== < Energy difference: -1.485371e-05 [a.u.] < Max gradient: 1.931642e-03 [a.u.] < Rms gradient: 7.953399e-04 [a.u.] < < < < ========== START: GEDIIS step 15 < < GEDIIS coefficients contains negative value. < Taking RFO step. < Lowest eigenvalue of the augmented Hessian = -0.000017 < 2nd lowest eigenvalue of the augmented Hessian = 0.053875 < 3rd lowest eigenvalue of the augmented Hessian = 0.134921 < Calculated RFO step size = 0.010867 < Trust radius is 0.300000 < < actual energy change = -1.165772e-05 < expected energy change = -8.437354e-06 < actual/expected energy change = 1.381680 < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 2.588151e-02 1.005273e-01 -9.217069e-02 1.369591e-02 5.319678e-02 -4.877463e-02 < Atom coordinates: 1 C 2.877822e+00 2.873394e-02 -9.807239e-02 1.522878e+00 1.520535e-02 -5.189767e-02 < Atom coordinates: 2 H -7.070435e-01 2.037352e+00 -9.372184e-02 -3.741513e-01 1.078120e+00 -4.959546e-02 < Atom coordinates: 3 H -7.676088e-01 -8.449305e-01 -1.755671e+00 -4.062011e-01 -4.471179e-01 -9.290608e-01 < Atom coordinates: 4 H -7.592665e-01 -8.413460e-01 1.575288e+00 -4.017865e-01 -4.452211e-01 8.336065e-01 < Atom coordinates: 5 H 3.669124e+00 9.960488e-01 -1.746369e+00 1.941617e+00 5.270863e-01 -9.241389e-01 < Atom coordinates: 6 H 3.675462e+00 9.311284e-01 1.589439e+00 1.944971e+00 4.927319e-01 8.410950e-01 < Atom coordinates: 7 H 3.573997e+00 -1.919965e+00 -1.346129e-01 1.891278e+00 -1.016001e+00 -7.123407e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.450965e+00 6.364192e-02 -9.495119e-02 7.678178e-01 3.367785e-02 -5.024601e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.450966e+00 6.364220e-02 -9.495124e-02 7.678179e-01 3.367800e-02 -5.024603e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.288626e+00 -3.506558e+01 < Energy of MO: 1 occ -8.688351e-01 -2.364239e+01 < Energy of MO: 2 occ -5.575216e-01 -1.517105e+01 < Energy of MO: 3 occ -5.570701e-01 -1.515877e+01 < Energy of MO: 4 occ -5.074241e-01 -1.380782e+01 < Energy of MO: 5 occ -4.362348e-01 -1.187065e+01 < Energy of MO: 6 occ -4.357987e-01 -1.185878e+01 < Energy of MO: 7 unocc 1.365913e-01 3.716868e+00 < Energy of MO: 8 unocc 1.572351e-01 4.278620e+00 < Energy of MO: 9 unocc 1.636017e-01 4.451864e+00 < Energy of MO: 10 unocc 1.639078e-01 4.460194e+00 < Energy of MO: 11 unocc 1.845115e-01 5.020853e+00 < Energy of MO: 12 unocc 1.932443e-01 5.258488e+00 < Energy of MO: 13 unocc 1.935557e-01 5.266961e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.230264e+01 -3.347746e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.177138e+01 5.924343e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): 8.755381e-03 1.145373e-02 8.294033e-04 1.444066e-02 2.225396e-02 2.911249e-02 2.108133e-03 3.670450e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 2.279447e-02 2.711137e-02 -1.868259e-03 3.546977e-02 5.793777e-02 6.891024e-02 -4.748642e-03 9.015518e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -1.403909e-02 -1.565764e-02 2.697663e-03 2.120224e-02 -3.568381e-02 -3.979775e-02 6.856776e-03 5.389072e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.567348e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.553945e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.526444e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.512039e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.517753e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.591752e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.571097e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.493851e-02 < < < ====== Optimization Logs ====== < Energy difference: -1.165772e-05 [a.u.] < Max gradient: 1.705972e-03 [a.u.] < Rms gradient: 7.314212e-04 [a.u.] < < < < ========== START: GEDIIS step 16 < < GEDIIS history is not sufficient. < Taking RFO step. < Lowest eigenvalue of the augmented Hessian = -0.000010 < 2nd lowest eigenvalue of the augmented Hessian = 0.051256 < 3rd lowest eigenvalue of the augmented Hessian = 0.130268 < Calculated RFO step size = 0.007010 < Trust radius is 0.300000 < < actual energy change = -6.475279e-06 < expected energy change = -4.752309e-06 < actual/expected energy change = 1.362554 < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 2.595645e-02 1.011783e-01 -9.228051e-02 1.373556e-02 5.354123e-02 -4.883274e-02 < Atom coordinates: 1 C 2.878147e+00 2.706821e-02 -9.736563e-02 1.523050e+00 1.432388e-02 -5.152367e-02 < Atom coordinates: 2 H -7.057833e-01 2.037409e+00 -9.347703e-02 -3.734844e-01 1.078151e+00 -4.946591e-02 < Atom coordinates: 3 H -7.683932e-01 -8.436472e-01 -1.754222e+00 -4.066162e-01 -4.464389e-01 -9.282943e-01 < Atom coordinates: 4 H -7.607684e-01 -8.411301e-01 1.574123e+00 -4.025813e-01 -4.451069e-01 8.329899e-01 < Atom coordinates: 5 H 3.667484e+00 9.955358e-01 -1.746631e+00 1.940749e+00 5.268149e-01 -9.242773e-01 < Atom coordinates: 6 H 3.673145e+00 9.299009e-01 1.587793e+00 1.943745e+00 4.920823e-01 8.402239e-01 < Atom coordinates: 7 H 3.578579e+00 -1.918766e+00 -1.338301e-01 1.893702e+00 -1.015367e+00 -7.081986e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.451112e+00 6.327058e-02 -9.473276e-02 7.678952e-01 3.348135e-02 -5.013042e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.451112e+00 6.327082e-02 -9.473278e-02 7.678954e-01 3.348148e-02 -5.013043e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.288847e+00 -3.507160e+01 < Energy of MO: 1 occ -8.691562e-01 -2.365113e+01 < Energy of MO: 2 occ -5.575065e-01 -1.517065e+01 < Energy of MO: 3 occ -5.571489e-01 -1.516091e+01 < Energy of MO: 4 occ -5.074825e-01 -1.380941e+01 < Energy of MO: 5 occ -4.362356e-01 -1.187067e+01 < Energy of MO: 6 occ -4.359668e-01 -1.186335e+01 < Energy of MO: 7 unocc 1.365921e-01 3.716890e+00 < Energy of MO: 8 unocc 1.573459e-01 4.281633e+00 < Energy of MO: 9 unocc 1.637509e-01 4.455925e+00 < Energy of MO: 10 unocc 1.639131e-01 4.460338e+00 < Energy of MO: 11 unocc 1.845700e-01 5.022445e+00 < Energy of MO: 12 unocc 1.933809e-01 5.262204e+00 < Energy of MO: 13 unocc 1.935370e-01 5.266452e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.230265e+01 -3.347748e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.177473e+01 5.925253e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): 7.887257e-03 1.001184e-02 -1.310366e-04 1.274610e-02 2.004741e-02 2.544757e-02 -3.330618e-04 3.239736e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 2.277589e-02 2.351465e-02 -1.561161e-03 3.277373e-02 5.789056e-02 5.976829e-02 -3.968076e-03 8.330252e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -1.488864e-02 -1.350280e-02 1.430124e-03 2.015050e-02 -3.784315e-02 -3.432071e-02 3.635014e-03 5.121746e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.566961e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.552611e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.536540e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.503703e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.505861e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.578534e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.563117e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.507957e-02 < < < ====== Optimization Logs ====== < Energy difference: -6.475279e-06 [a.u.] < Max gradient: 1.321247e-03 [a.u.] < Rms gradient: 5.466399e-04 [a.u.] < < < < ========== START: GEDIIS step 17 < < GEDIIS coefficients contains negative value. < Taking RFO step. < Lowest eigenvalue of the augmented Hessian = -0.000005 < 2nd lowest eigenvalue of the augmented Hessian = 0.051913 < 3rd lowest eigenvalue of the augmented Hessian = 0.126686 < Calculated RFO step size = 0.004182 < Trust radius is 0.300000 < < actual energy change = -3.406810e-06 < expected energy change = -2.432170e-06 < actual/expected energy change = 1.400728 < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 2.486772e-02 1.013686e-01 -9.226802e-02 1.315943e-02 5.364194e-02 -4.882613e-02 < Atom coordinates: 1 C 2.877546e+00 2.633034e-02 -9.685016e-02 1.522732e+00 1.393341e-02 -5.125090e-02 < Atom coordinates: 2 H -7.041375e-01 2.037648e+00 -9.317703e-02 -3.726135e-01 1.078277e+00 -4.930716e-02 < Atom coordinates: 3 H -7.681190e-01 -8.431762e-01 -1.753531e+00 -4.064710e-01 -4.461896e-01 -9.279285e-01 < Atom coordinates: 4 H -7.612487e-01 -8.411505e-01 1.573697e+00 -4.028355e-01 -4.451177e-01 8.327648e-01 < Atom coordinates: 5 H 3.666896e+00 9.953775e-01 -1.746532e+00 1.940438e+00 5.267311e-01 -9.242250e-01 < Atom coordinates: 6 H 3.671600e+00 9.294424e-01 1.586344e+00 1.942927e+00 4.918397e-01 8.394569e-01 < Atom coordinates: 7 H 3.580963e+00 -1.918291e+00 -1.335734e-01 1.894964e+00 -1.015116e+00 -7.068400e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.450493e+00 6.307022e-02 -9.453957e-02 7.675681e-01 3.337532e-02 -5.002819e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.450494e+00 6.307044e-02 -9.453958e-02 7.675682e-01 3.337544e-02 -5.002819e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.288987e+00 -3.507540e+01 < Energy of MO: 1 occ -8.693304e-01 -2.365587e+01 < Energy of MO: 2 occ -5.575020e-01 -1.517052e+01 < Energy of MO: 3 occ -5.572433e-01 -1.516348e+01 < Energy of MO: 4 occ -5.074333e-01 -1.380807e+01 < Energy of MO: 5 occ -4.362674e-01 -1.187153e+01 < Energy of MO: 6 occ -4.361132e-01 -1.186734e+01 < Energy of MO: 7 unocc 1.366003e-01 3.717113e+00 < Energy of MO: 8 unocc 1.573982e-01 4.283059e+00 < Energy of MO: 9 unocc 1.638803e-01 4.459447e+00 < Energy of MO: 10 unocc 1.639424e-01 4.461136e+00 < Energy of MO: 11 unocc 1.845570e-01 5.022092e+00 < Energy of MO: 12 unocc 1.934773e-01 5.264827e+00 < Energy of MO: 13 unocc 1.935293e-01 5.266241e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.230265e+01 -3.347749e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.177688e+01 5.925838e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): 6.962392e-03 8.728763e-03 -8.646800e-04 1.119883e-02 1.769664e-02 2.218631e-02 -2.197798e-03 2.846460e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 1.826352e-02 2.106891e-02 -1.173771e-03 2.790757e-02 4.642124e-02 5.355183e-02 -2.983428e-03 7.093399e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -1.130113e-02 -1.234014e-02 3.090909e-04 1.673589e-02 -2.872460e-02 -3.136552e-02 7.856307e-04 4.253841e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.565249e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.554320e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.545355e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.506150e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.506308e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.567692e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.556989e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.513197e-02 < < < ====== Optimization Logs ====== < Energy difference: -3.406810e-06 [a.u.] < Max gradient: 1.089635e-03 [a.u.] < Rms gradient: 3.393079e-04 [a.u.] < < < < ========== START: GEDIIS step 18 < < GEDIIS history is not sufficient. < Taking RFO step. < Lowest eigenvalue of the augmented Hessian = -0.000003 < 2nd lowest eigenvalue of the augmented Hessian = 0.052078 < 3rd lowest eigenvalue of the augmented Hessian = 0.119209 < Calculated RFO step size = 0.003655 < Trust radius is 0.300000 < < actual energy change = -2.357646e-06 < expected energy change = -1.642783e-06 < actual/expected energy change = 1.435154 < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 2.345076e-02 1.012944e-01 -9.222376e-02 1.240961e-02 5.360268e-02 -4.880271e-02 < Atom coordinates: 1 C 2.876451e+00 2.587320e-02 -9.662088e-02 1.522152e+00 1.369151e-02 -5.112957e-02 < Atom coordinates: 2 H -7.022984e-01 2.038309e+00 -9.287997e-02 -3.716403e-01 1.078627e+00 -4.914996e-02 < Atom coordinates: 3 H -7.675639e-01 -8.431537e-01 -1.753348e+00 -4.061773e-01 -4.461777e-01 -9.278319e-01 < Atom coordinates: 4 H -7.613218e-01 -8.413231e-01 1.573651e+00 -4.028741e-01 -4.452090e-01 8.327404e-01 < Atom coordinates: 5 H 3.666465e+00 9.953113e-01 -1.746157e+00 1.940210e+00 5.266961e-01 -9.240264e-01 < Atom coordinates: 6 H 3.670499e+00 9.295854e-01 1.585318e+00 1.942344e+00 4.919154e-01 8.389139e-01 < Atom coordinates: 7 H 3.582686e+00 -1.918347e+00 -1.336296e-01 1.895876e+00 -1.015146e+00 -7.071374e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.449574e+00 6.287580e-02 -9.443948e-02 7.670816e-01 3.327244e-02 -4.997522e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.449574e+00 6.287601e-02 -9.443948e-02 7.670817e-01 3.327255e-02 -4.997522e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.289053e+00 -3.507720e+01 < Energy of MO: 1 occ -8.693719e-01 -2.365700e+01 < Energy of MO: 2 occ -5.575078e-01 -1.517068e+01 < Energy of MO: 3 occ -5.573137e-01 -1.516540e+01 < Energy of MO: 4 occ -5.073656e-01 -1.380623e+01 < Energy of MO: 5 occ -4.362905e-01 -1.187216e+01 < Energy of MO: 6 occ -4.361984e-01 -1.186966e+01 < Energy of MO: 7 unocc 1.366123e-01 3.717438e+00 < Energy of MO: 8 unocc 1.574074e-01 4.283308e+00 < Energy of MO: 9 unocc 1.639206e-01 4.460541e+00 < Energy of MO: 10 unocc 1.639993e-01 4.462683e+00 < Energy of MO: 11 unocc 1.845231e-01 5.021168e+00 < Energy of MO: 12 unocc 1.934971e-01 5.265366e+00 < Energy of MO: 13 unocc 1.935538e-01 5.266908e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.230266e+01 -3.347750e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.177788e+01 5.926111e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): 5.823329e-03 7.440883e-03 -1.095750e-03 9.512022e-03 1.480143e-02 1.891284e-02 -2.785119e-03 2.417715e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 1.178979e-02 1.865284e-02 -8.240114e-04 2.208182e-02 2.996665e-02 4.741081e-02 -2.094429e-03 5.612639e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -5.966456e-03 -1.121196e-02 -2.717383e-04 1.270356e-02 -1.516522e-02 -2.849797e-02 -6.906900e-04 3.228924e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.563046e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.557262e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.553559e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.512783e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.512259e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.557855e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.550521e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.516101e-02 < < < ====== Optimization Logs ====== < Energy difference: -2.357646e-06 [a.u.] < Max gradient: 5.626334e-04 [a.u.] < Rms gradient: 2.560687e-04 [a.u.] < < < < ========== START: GEDIIS step 19 < < GEDIIS coefficients contains negative value. < Taking RFO step. < Lowest eigenvalue of the augmented Hessian = -0.000003 < 2nd lowest eigenvalue of the augmented Hessian = 0.050991 < 3rd lowest eigenvalue of the augmented Hessian = 0.104926 < Calculated RFO step size = 0.003852 < Trust radius is 0.300000 < < actual energy change = -1.910524e-06 < expected energy change = -1.344828e-06 < actual/expected energy change = 1.420646 < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 2.215488e-02 1.010134e-01 -9.217895e-02 1.172386e-02 5.345400e-02 -4.877900e-02 < Atom coordinates: 1 C 2.875182e+00 2.537111e-02 -9.664206e-02 1.521481e+00 1.342581e-02 -5.114078e-02 < Atom coordinates: 2 H -7.002890e-01 2.039397e+00 -9.263334e-02 -3.705770e-01 1.079202e+00 -4.901945e-02 < Atom coordinates: 3 H -7.671576e-01 -8.433433e-01 -1.753617e+00 -4.059623e-01 -4.462780e-01 -9.279739e-01 < Atom coordinates: 4 H -7.613412e-01 -8.416019e-01 1.573907e+00 -4.028844e-01 -4.453565e-01 8.328757e-01 < Atom coordinates: 5 H 3.665788e+00 9.952152e-01 -1.745547e+00 1.939851e+00 5.266452e-01 -9.237035e-01 < Atom coordinates: 6 H 3.669608e+00 9.301426e-01 1.584674e+00 1.941873e+00 4.922103e-01 8.385735e-01 < Atom coordinates: 7 H 3.584423e+00 -1.918645e+00 -1.338541e-01 1.896795e+00 -1.015303e+00 -7.083255e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.448636e+00 6.258927e-02 -9.443084e-02 7.665849e-01 3.312081e-02 -4.997065e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.448636e+00 6.258944e-02 -9.443083e-02 7.665849e-01 3.312090e-02 -4.997064e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.289064e+00 -3.507750e+01 < Energy of MO: 1 occ -8.693095e-01 -2.365531e+01 < Energy of MO: 2 occ -5.575173e-01 -1.517094e+01 < Energy of MO: 3 occ -5.573560e-01 -1.516655e+01 < Energy of MO: 4 occ -5.073168e-01 -1.380490e+01 < Energy of MO: 5 occ -4.362864e-01 -1.187205e+01 < Energy of MO: 6 occ -4.362227e-01 -1.187032e+01 < Energy of MO: 7 unocc 1.366262e-01 3.717818e+00 < Energy of MO: 8 unocc 1.573867e-01 4.282745e+00 < Energy of MO: 9 unocc 1.639148e-01 4.460384e+00 < Energy of MO: 10 unocc 1.640266e-01 4.463427e+00 < Energy of MO: 11 unocc 1.844911e-01 5.020298e+00 < Energy of MO: 12 unocc 1.934883e-01 5.265126e+00 < Energy of MO: 13 unocc 1.935653e-01 5.267223e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.230266e+01 -3.347750e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.177799e+01 5.926140e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): 3.939622e-03 6.004209e-03 -8.185465e-04 7.227805e-03 1.001352e-02 1.526118e-02 -2.080538e-03 1.837125e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 4.459371e-03 1.555343e-02 -4.966441e-04 1.618771e-02 1.133459e-02 3.953290e-02 -1.262344e-03 4.114506e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -5.197486e-04 -9.549226e-03 -3.219024e-04 9.568776e-03 -1.321069e-03 -2.427172e-02 -8.181945e-04 2.432141e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.560898e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.560401e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.560422e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.520676e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.520666e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.548309e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.543158e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.519765e-02 < < < ====== Optimization Logs ====== < Energy difference: -1.910524e-06 [a.u.] < Max gradient: 5.194529e-04 [a.u.] < Rms gradient: 2.561507e-04 [a.u.] < < < < ========== START: GEDIIS step 20 < < GEDIIS history is not sufficient. < Taking RFO step. < Lowest eigenvalue of the augmented Hessian = -0.000002 < 2nd lowest eigenvalue of the augmented Hessian = 0.048445 < 3rd lowest eigenvalue of the augmented Hessian = 0.092153 < Calculated RFO step size = 0.003565 < Trust radius is 0.300000 < < actual energy change = -1.398184e-06 < expected energy change = -9.980795e-07 < actual/expected energy change = 1.400875 < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 2.142356e-02 1.005990e-01 -9.213304e-02 1.133686e-02 5.323469e-02 -4.875471e-02 < Atom coordinates: 1 C 2.874221e+00 2.478110e-02 -9.680904e-02 1.520972e+00 1.311359e-02 -5.122913e-02 < Atom coordinates: 2 H -6.984306e-01 2.040559e+00 -9.250460e-02 -3.695935e-01 1.079818e+00 -4.895133e-02 < Atom coordinates: 3 H -7.671726e-01 -8.435582e-01 -1.754268e+00 -4.059703e-01 -4.463918e-01 -9.283188e-01 < Atom coordinates: 4 H -7.614918e-01 -8.418999e-01 1.574417e+00 -4.029641e-01 -4.455142e-01 8.331458e-01 < Atom coordinates: 5 H 3.664876e+00 9.950860e-01 -1.744891e+00 1.939369e+00 5.265768e-01 -9.233564e-01 < Atom coordinates: 6 H 3.668912e+00 9.308522e-01 1.584407e+00 1.941504e+00 4.925857e-01 8.384318e-01 < Atom coordinates: 7 H 3.586030e+00 -1.918870e+00 -1.341088e-01 1.897645e+00 -1.015422e+00 -7.096734e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.448016e+00 6.222173e-02 -9.447513e-02 7.662573e-01 3.292632e-02 -4.999409e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.448016e+00 6.222186e-02 -9.447513e-02 7.662572e-01 3.292639e-02 -4.999409e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.289038e+00 -3.507679e+01 < Energy of MO: 1 occ -8.691891e-01 -2.365203e+01 < Energy of MO: 2 occ -5.575199e-01 -1.517101e+01 < Energy of MO: 3 occ -5.573755e-01 -1.516708e+01 < Energy of MO: 4 occ -5.073001e-01 -1.380445e+01 < Energy of MO: 5 occ -4.362521e-01 -1.187112e+01 < Energy of MO: 6 occ -4.362044e-01 -1.186982e+01 < Energy of MO: 7 unocc 1.366390e-01 3.718165e+00 < Energy of MO: 8 unocc 1.573508e-01 4.281768e+00 < Energy of MO: 9 unocc 1.638902e-01 4.459714e+00 < Energy of MO: 10 unocc 1.640105e-01 4.462990e+00 < Energy of MO: 11 unocc 1.844722e-01 5.019785e+00 < Energy of MO: 12 unocc 1.934758e-01 5.264787e+00 < Energy of MO: 13 unocc 1.935501e-01 5.266808e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.230266e+01 -3.347751e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.177749e+01 5.926004e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): 1.342936e-03 4.585280e-03 -2.330163e-04 4.783573e-03 3.413404e-03 1.165462e-02 -5.922685e-04 1.215863e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): -1.729974e-03 1.200172e-02 -1.681750e-04 1.212693e-02 -4.397157e-03 3.050533e-02 -4.274583e-04 3.082358e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: 3.072910e-03 -7.416438e-03 -6.484129e-05 8.028109e-03 7.810561e-03 -1.885071e-02 -1.648102e-04 2.040542e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.559568e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.562607e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.563689e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.527143e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.528729e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.540630e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.536706e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.524853e-02 < < < ====== Optimization Logs ====== < Energy difference: -1.398184e-06 [a.u.] < Max gradient: 5.096594e-04 [a.u.] < Rms gradient: 2.448385e-04 [a.u.] < < < < ========== START: GEDIIS step 21 < < GEDIIS coefficients contains negative value. < Taking RFO step. < Lowest eigenvalue of the augmented Hessian = -0.000001 < 2nd lowest eigenvalue of the augmented Hessian = 0.045247 < 3rd lowest eigenvalue of the augmented Hessian = 0.088212 < Calculated RFO step size = 0.002780 < Trust radius is 0.300000 < < actual energy change = -9.018689e-07 < expected energy change = -6.490187e-07 < actual/expected energy change = 1.389589 < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 2.131931e-02 1.001712e-01 -9.207329e-02 1.128169e-02 5.300832e-02 -4.872308e-02 < Atom coordinates: 1 C 2.873843e+00 2.420856e-02 -9.695338e-02 1.520772e+00 1.281062e-02 -5.130552e-02 < Atom coordinates: 2 H -6.969592e-01 2.041351e+00 -9.248592e-02 -3.688149e-01 1.080237e+00 -4.894144e-02 < Atom coordinates: 3 H -7.675594e-01 -8.436628e-01 -1.755051e+00 -4.061749e-01 -4.464471e-01 -9.287331e-01 < Atom coordinates: 4 H -7.617935e-01 -8.421220e-01 1.575012e+00 -4.031237e-01 -4.456318e-01 8.334606e-01 < Atom coordinates: 5 H 3.663984e+00 9.949967e-01 -1.744434e+00 1.938897e+00 5.265296e-01 -9.231145e-01 < Atom coordinates: 6 H 3.668374e+00 9.314557e-01 1.584379e+00 1.941220e+00 4.929051e-01 8.384171e-01 < Atom coordinates: 7 H 3.587161e+00 -1.918849e+00 -1.342838e-01 1.898244e+00 -1.015411e+00 -7.105991e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.447840e+00 6.185569e-02 -9.450608e-02 7.661638e-01 3.273262e-02 -5.001047e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.447840e+00 6.185579e-02 -9.450609e-02 7.661638e-01 3.273267e-02 -5.001047e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.289005e+00 -3.507589e+01 < Energy of MO: 1 occ -8.690759e-01 -2.364895e+01 < Energy of MO: 2 occ -5.575179e-01 -1.517096e+01 < Energy of MO: 3 occ -5.573832e-01 -1.516729e+01 < Energy of MO: 4 occ -5.073001e-01 -1.380445e+01 < Energy of MO: 5 occ -4.362195e-01 -1.187023e+01 < Energy of MO: 6 occ -4.361694e-01 -1.186887e+01 < Energy of MO: 7 unocc 1.366485e-01 3.718425e+00 < Energy of MO: 8 unocc 1.573178e-01 4.280869e+00 < Energy of MO: 9 unocc 1.638674e-01 4.459095e+00 < Energy of MO: 10 unocc 1.639790e-01 4.462131e+00 < Energy of MO: 11 unocc 1.844632e-01 5.019539e+00 < Energy of MO: 12 unocc 1.934645e-01 5.264480e+00 < Energy of MO: 13 unocc 1.935288e-01 5.266228e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.230266e+01 -3.347751e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.177689e+01 5.925840e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -1.217013e-03 3.395702e-03 2.960724e-04 3.619333e-03 -3.093339e-03 8.631015e-03 7.525412e-04 9.199429e-03 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): -5.315047e-03 8.688082e-03 1.813112e-04 1.018653e-02 -1.350950e-02 2.208291e-02 4.608472e-04 2.589158e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: 4.098034e-03 -5.292380e-03 1.147612e-04 6.694501e-03 1.041617e-02 -1.345189e-02 2.916940e-04 1.701573e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.559338e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.563453e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.562820e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.530930e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.534584e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.536019e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.533061e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.530496e-02 < < < ====== Optimization Logs ====== < Energy difference: -9.018689e-07 [a.u.] < Max gradient: 4.356745e-04 [a.u.] < Rms gradient: 1.974443e-04 [a.u.] < < < Geometry otimization met convergence criterion(^^b < < < ********** DONE: Geometry optimization ********** > Error in pm3::Pm3Pddg::DoSCF: SCF did not met convergence criterion. maxIterationsSCF=50 > > key value pairs: > backtrace: > ../src/molds(+0x2a18f) [0x5559cbcd318f] > ../src/molds(+0x2a302) [0x5559cbcd3302] > ../src/molds(+0x1edc5) [0x5559cbcc7dc5] > ../src/molds(+0xe645d) [0x5559cbd8f45d] > ../src/molds(+0xf04c3) [0x5559cbd994c3] > ../src/molds(+0xe6900) [0x5559cbd8f900] > ../src/molds(+0xf332a) [0x5559cbd9c32a] > ../src/molds(+0xf36a0) [0x5559cbd9c6a0] > ../src/molds(+0x29292) [0x5559cbcd2292] > /lib/x86_64-linux-gnu/libc.so.6(__libc_start_main+0xea) [0x7f64ad1ded0a] > ../src/molds(+0x2939a) [0x5559cbcd239a] < Current Heap(Leaked): 0.010752[MB]. > Current Heap(Leaked): 0.000000[MB]. < >>>>> The MolDS finished normally! <<<<< > >>>>> The MolDS finished abnormally.............. <<<<< MPI processes: 1 MKL_NUM_THREADS:2 OMP_NUM_THREADS:2 command: ../src/molds < c2h6_pm3pddg_opt_gediis.in > temp.dat command: diff c2h6_pm3pddg_opt_gediis.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < < < < PM3/PDDG-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.259927e+00 -3.428464e+01 < Energy of MO: 1 occ -8.922997e-01 -2.428091e+01 < Energy of MO: 2 occ -5.710686e-01 -1.553969e+01 < Energy of MO: 3 occ -5.495756e-01 -1.495483e+01 < Energy of MO: 4 occ -4.834403e-01 -1.315518e+01 < Energy of MO: 5 occ -4.681431e-01 -1.273892e+01 < Energy of MO: 6 occ -4.113055e-01 -1.119228e+01 < Energy of MO: 7 unocc 9.040467e-02 2.460056e+00 < Energy of MO: 8 unocc 1.450769e-01 3.947774e+00 < Energy of MO: 9 unocc 1.572433e-01 4.278841e+00 < Energy of MO: 10 unocc 1.819101e-01 4.950066e+00 < Energy of MO: 11 unocc 1.930776e-01 5.253950e+00 < Energy of MO: 12 unocc 1.943505e-01 5.288589e+00 < Energy of MO: 13 unocc 2.057982e-01 5.600099e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.224512e+01 -3.332094e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.142362e+01 5.829710e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -6.283124e-02 1.128582e-01 -1.941971e-02 1.306211e-01 -1.597011e-01 2.868571e-01 -4.935998e-02 3.320058e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 1.808337e-01 2.553054e-01 -1.941971e-02 3.134626e-01 4.596334e-01 6.489217e-01 -4.935998e-02 7.967426e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -2.436649e-01 -1.424472e-01 -5.273559e-16 2.822477e-01 -6.193345e-01 -3.620646e-01 -1.340405e-15 7.174023e-01 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -3.160704e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.859411e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 1.131423e-01 < Mulliken charge(SCF): 0 3 H 1.000000e+00 9.015896e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 9.227289e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 9.979265e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 9.775077e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 1.088939e-01 < < ********** DONE: PM3/PDDG-SCF ********** < < < < ========== START: GEDIIS step 1 < < GEDIIS history is not sufficient. < Taking RFO step. < Lowest eigenvalue of the augmented Hessian = -0.041555 < 2nd lowest eigenvalue of the augmented Hessian = 1.000000 < 3rd lowest eigenvalue of the augmented Hessian = 1.000000 < Calculated RFO step size = 0.199742 < Trust radius is 0.300000 < < actual energy change = -3.136514e-02 < expected energy change = -2.077746e-02 < actual/expected energy change = 1.509575 < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C -1.018782e-01 1.860706e-01 -5.958541e-02 -5.391159e-02 9.846434e-02 -3.153124e-02 < Atom coordinates: 1 C 3.082229e+00 -1.058610e-03 -1.291652e-01 1.631045e+00 -5.601924e-04 -6.835128e-02 < Atom coordinates: 2 H -7.262879e-01 2.157269e+00 -9.416660e-04 -3.843350e-01 1.141577e+00 -4.983082e-04 < Atom coordinates: 3 H -5.247671e-01 -9.697831e-01 -1.701785e+00 -2.776948e-01 -5.131871e-01 -9.005457e-01 < Atom coordinates: 4 H -7.135329e-01 -9.111423e-01 1.556784e+00 -3.775853e-01 -4.821557e-01 8.238148e-01 < Atom coordinates: 5 H 3.715909e+00 1.015790e+00 -1.764954e+00 1.966374e+00 5.375331e-01 -9.339735e-01 < Atom coordinates: 6 H 3.522512e+00 1.005327e+00 1.532309e+00 1.864033e+00 5.319964e-01 8.108629e-01 < Atom coordinates: 7 H 3.334183e+00 -1.994924e+00 -1.885526e-01 1.764374e+00 -1.055668e+00 -9.977773e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.479012e+00 8.404204e-02 -9.440507e-02 7.826594e-01 4.447313e-02 -4.995701e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.479015e+00 8.404448e-02 -9.440506e-02 7.826611e-01 4.447442e-02 -4.995701e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.264499e+00 -3.440905e+01 < Energy of MO: 1 occ -8.734271e-01 -2.376735e+01 < Energy of MO: 2 occ -5.712707e-01 -1.554519e+01 < Energy of MO: 3 occ -5.468360e-01 -1.488028e+01 < Energy of MO: 4 occ -4.681962e-01 -1.274037e+01 < Energy of MO: 5 occ -4.602040e-01 -1.252289e+01 < Energy of MO: 6 occ -4.367181e-01 -1.188380e+01 < Energy of MO: 7 unocc 1.170424e-01 3.184912e+00 < Energy of MO: 8 unocc 1.473531e-01 4.009715e+00 < Energy of MO: 9 unocc 1.588574e-01 4.322765e+00 < Energy of MO: 10 unocc 1.754122e-01 4.773247e+00 < Energy of MO: 11 unocc 1.845414e-01 5.021668e+00 < Energy of MO: 12 unocc 1.911855e-01 5.202465e+00 < Energy of MO: 13 unocc 2.002868e-01 5.450124e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.227649e+01 -3.340629e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.148266e+01 5.845776e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -2.680287e-02 1.247572e-01 -3.075572e-02 1.312580e-01 -6.812612e-02 3.171013e-01 -7.817326e-02 3.336247e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 1.499877e-01 2.587946e-01 -3.028432e-02 3.006461e-01 3.812307e-01 6.577903e-01 -7.697508e-02 7.641663e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -1.767905e-01 -1.340373e-01 -4.714008e-04 2.218584e-01 -4.493568e-01 -3.406890e-01 -1.198181e-03 5.639078e-01 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.991889e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.790596e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 1.087202e-01 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.922144e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.636164e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 9.525288e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 9.478827e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 1.039041e-01 < < < ====== Optimization Logs ====== < Energy difference: -3.136514e-02 [a.u.] < Max gradient: 1.235168e-01 [a.u.] < Rms gradient: 4.246652e-02 [a.u.] < < < < ========== START: GEDIIS step 2 < < GEDIIS coefficients contains negative value. < Taking RFO step. < Lowest eigenvalue of the augmented Hessian = -0.037153 < 2nd lowest eigenvalue of the augmented Hessian = 0.422547 < 3rd lowest eigenvalue of the augmented Hessian = 1.000000 < Calculated RFO step size = 0.293261 < Trust radius is 0.300000 < < actual energy change = -1.802074e-02 < expected energy change = -1.857656e-02 < actual/expected energy change = 0.970080 < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 5.051054e-02 1.725328e-01 -1.167382e-01 2.672903e-02 9.130042e-02 -6.177521e-02 < Atom coordinates: 1 C 2.873413e+00 1.743919e-02 -8.401480e-02 1.520545e+00 9.228420e-03 -4.445872e-02 < Atom coordinates: 2 H -7.315387e-01 2.146321e+00 -9.382952e-03 -3.871136e-01 1.135784e+00 -4.965244e-03 < Atom coordinates: 3 H -5.641812e-01 -9.515746e-01 -1.710459e+00 -2.985518e-01 -5.035516e-01 -9.051357e-01 < Atom coordinates: 4 H -7.217382e-01 -9.131433e-01 1.586533e+00 -3.819274e-01 -4.832146e-01 8.395573e-01 < Atom coordinates: 5 H 3.726473e+00 1.033702e+00 -1.806119e+00 1.971965e+00 5.470116e-01 -9.557568e-01 < Atom coordinates: 6 H 3.574511e+00 1.014560e+00 1.573694e+00 1.891550e+00 5.368818e-01 8.327628e-01 < Atom coordinates: 7 H 3.380919e+00 -2.032287e+00 -1.894042e-01 1.789105e+00 -1.075440e+00 -1.002284e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.458364e+00 8.585697e-02 -9.879696e-02 7.717330e-01 4.543355e-02 -5.228110e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.458365e+00 8.585960e-02 -9.879741e-02 7.717336e-01 4.543494e-02 -5.228134e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.286776e+00 -3.501524e+01 < Energy of MO: 1 occ -8.457143e-01 -2.301324e+01 < Energy of MO: 2 occ -5.741426e-01 -1.562334e+01 < Energy of MO: 3 occ -5.472186e-01 -1.489069e+01 < Energy of MO: 4 occ -4.998981e-01 -1.360303e+01 < Energy of MO: 5 occ -4.417800e-01 -1.202154e+01 < Energy of MO: 6 occ -4.223537e-01 -1.149292e+01 < Energy of MO: 7 unocc 1.375516e-01 3.743000e+00 < Energy of MO: 8 unocc 1.487751e-01 4.048409e+00 < Energy of MO: 9 unocc 1.536232e-01 4.180332e+00 < Energy of MO: 10 unocc 1.695307e-01 4.613201e+00 < Energy of MO: 11 unocc 1.784247e-01 4.855221e+00 < Energy of MO: 12 unocc 1.837007e-01 4.998790e+00 < Energy of MO: 13 unocc 1.986203e-01 5.404778e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.229451e+01 -3.345532e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.171391e+01 5.908703e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): 4.808242e-02 1.157954e-01 -1.615465e-02 1.264179e-01 1.222133e-01 2.943227e-01 -4.106103e-02 3.213222e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 1.050558e-01 2.603646e-01 -4.116888e-02 2.837628e-01 2.670253e-01 6.617809e-01 -1.046409e-01 7.212532e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -5.697341e-02 -1.445692e-01 2.501423e-02 1.573910e-01 -1.448120e-01 -3.674583e-01 6.357984e-02 4.000481e-01 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.717262e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.647840e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 1.012965e-01 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.768614e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 7.754905e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.450096e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 9.057319e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.490432e-02 < < < ====== Optimization Logs ====== < Energy difference: -1.802074e-02 [a.u.] < Max gradient: 9.653856e-02 [a.u.] < Rms gradient: 2.687443e-02 [a.u.] < < < < ========== START: GEDIIS step 3 < < GEDIIS history is not sufficient. < Taking RFO step. < Lowest eigenvalue of the augmented Hessian = -0.003292 < 2nd lowest eigenvalue of the augmented Hessian = 0.495485 < 3rd lowest eigenvalue of the augmented Hessian = 1.000000 < Calculated RFO step size = 0.056675 < Trust radius is 0.300000 < < actual energy change = -2.222913e-03 < expected energy change = -1.646013e-03 < actual/expected energy change = 1.350483 < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 2.408469e-02 1.720946e-01 -9.918461e-02 1.274507e-02 9.106852e-02 -5.248623e-02 < Atom coordinates: 1 C 2.899543e+00 1.772337e-02 -9.478624e-02 1.534372e+00 9.378803e-03 -5.015872e-02 < Atom coordinates: 2 H -7.267310e-01 2.133732e+00 -1.461115e-02 -3.845695e-01 1.129122e+00 -7.731887e-03 < Atom coordinates: 3 H -5.709654e-01 -9.496314e-01 -1.714051e+00 -3.021419e-01 -5.025233e-01 -9.070367e-01 < Atom coordinates: 4 H -7.153682e-01 -9.024074e-01 1.572617e+00 -3.785566e-01 -4.775334e-01 8.321932e-01 < Atom coordinates: 5 H 3.716874e+00 1.024025e+00 -1.787933e+00 1.966885e+00 5.418908e-01 -9.461336e-01 < Atom coordinates: 6 H 3.578228e+00 1.009637e+00 1.570323e+00 1.893517e+00 5.342766e-01 8.309792e-01 < Atom coordinates: 7 H 3.382703e+00 -2.017623e+00 -1.882645e-01 1.790049e+00 -1.067680e+00 -9.962528e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.458256e+00 8.580060e-02 -9.631524e-02 7.716758e-01 4.540372e-02 -5.096783e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.458257e+00 8.580323e-02 -9.631544e-02 7.716763e-01 4.540511e-02 -5.096793e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.284867e+00 -3.496330e+01 < Energy of MO: 1 occ -8.523825e-01 -2.319469e+01 < Energy of MO: 2 occ -5.724612e-01 -1.557759e+01 < Energy of MO: 3 occ -5.487359e-01 -1.493198e+01 < Energy of MO: 4 occ -4.936554e-01 -1.343315e+01 < Energy of MO: 5 occ -4.451960e-01 -1.211450e+01 < Energy of MO: 6 occ -4.285238e-01 -1.166082e+01 < Energy of MO: 7 unocc 1.373054e-01 3.736300e+00 < Energy of MO: 8 unocc 1.498948e-01 4.078878e+00 < Energy of MO: 9 unocc 1.592262e-01 4.332800e+00 < Energy of MO: 10 unocc 1.714679e-01 4.665917e+00 < Energy of MO: 11 unocc 1.750762e-01 4.764105e+00 < Energy of MO: 12 unocc 1.864207e-01 5.072807e+00 < Energy of MO: 13 unocc 1.981057e-01 5.390774e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.229673e+01 -3.346137e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.170727e+01 5.906896e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): 3.886984e-02 1.083448e-01 -1.821745e-02 1.165390e-01 9.879730e-02 2.753851e-01 -4.630414e-02 2.962126e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 9.521547e-02 2.525869e-01 -2.883057e-02 2.714725e-01 2.420136e-01 6.420119e-01 -7.328001e-02 6.900144e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -5.634563e-02 -1.442421e-01 1.061312e-02 1.552200e-01 -1.432163e-01 -3.666269e-01 2.697587e-02 3.945299e-01 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.736266e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.667007e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 1.013217e-01 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.687830e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.027834e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.660519e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 9.009811e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.514567e-02 < < < ====== Optimization Logs ====== < Energy difference: -2.222913e-03 [a.u.] < Max gradient: 3.011362e-02 [a.u.] < Rms gradient: 1.379044e-02 [a.u.] < < < < ========== START: GEDIIS step 4 < < GEDIIS coefficients contains negative value. < Taking RFO step. < Lowest eigenvalue of the augmented Hessian = -0.003478 < 2nd lowest eigenvalue of the augmented Hessian = 0.455108 < 3rd lowest eigenvalue of the augmented Hessian = 0.826874 < Calculated RFO step size = 0.083981 < Trust radius is 0.300000 < < actual energy change = -2.499199e-03 < expected energy change = -1.738839e-03 < actual/expected energy change = 1.437281 < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 1.943283e-02 1.638557e-01 -8.119892e-02 1.028341e-02 8.670869e-02 -4.296862e-02 < Atom coordinates: 1 C 2.889914e+00 2.329138e-02 -1.038870e-01 1.529276e+00 1.232526e-02 -5.497462e-02 < Atom coordinates: 2 H -7.182428e-01 2.103528e+00 -2.913622e-02 -3.800777e-01 1.113139e+00 -1.541822e-02 < Atom coordinates: 3 H -5.986181e-01 -9.375905e-01 -1.723406e+00 -3.167750e-01 -4.961515e-01 -9.119870e-01 < Atom coordinates: 4 H -7.048569e-01 -8.794604e-01 1.552582e+00 -3.729942e-01 -4.653904e-01 8.215910e-01 < Atom coordinates: 5 H 3.697510e+00 1.007146e+00 -1.758409e+00 1.956638e+00 5.329587e-01 -9.305097e-01 < Atom coordinates: 6 H 3.601687e+00 9.991186e-01 1.572652e+00 1.905931e+00 5.287108e-01 8.322115e-01 < Atom coordinates: 7 H 3.401542e+00 -1.992339e+00 -1.850880e-01 1.800018e+00 -1.054301e+00 -9.794433e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.453030e+00 8.482328e-02 -9.306410e-02 7.689104e-01 4.488655e-02 -4.924740e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.453031e+00 8.482581e-02 -9.306395e-02 7.689106e-01 4.488788e-02 -4.924732e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.290270e+00 -3.511031e+01 < Energy of MO: 1 occ -8.580032e-01 -2.334764e+01 < Energy of MO: 2 occ -5.706416e-01 -1.552807e+01 < Energy of MO: 3 occ -5.527806e-01 -1.504205e+01 < Energy of MO: 4 occ -4.965469e-01 -1.351184e+01 < Energy of MO: 5 occ -4.442286e-01 -1.208817e+01 < Energy of MO: 6 occ -4.315861e-01 -1.174415e+01 < Energy of MO: 7 unocc 1.380535e-01 3.756657e+00 < Energy of MO: 8 unocc 1.524091e-01 4.147296e+00 < Energy of MO: 9 unocc 1.625866e-01 4.424241e+00 < Energy of MO: 10 unocc 1.698114e-01 4.620841e+00 < Energy of MO: 11 unocc 1.773861e-01 4.826960e+00 < Energy of MO: 12 unocc 1.899711e-01 5.169418e+00 < Energy of MO: 13 unocc 1.973021e-01 5.368906e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.229923e+01 -3.346817e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.178571e+01 5.928241e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): 3.705868e-02 9.120237e-02 -1.443921e-02 9.949728e-02 9.419379e-02 2.318133e-01 -3.670083e-02 2.528969e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 6.307946e-02 2.297732e-01 -6.186268e-03 2.383548e-01 1.603320e-01 5.840253e-01 -1.572393e-02 6.058375e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -2.602078e-02 -1.385708e-01 -8.252946e-03 1.412341e-01 -6.613823e-02 -3.522119e-01 -2.097690e-02 3.589812e-01 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.695844e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.657374e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.885586e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.531352e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.268268e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.706650e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.843018e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.297308e-02 < < < ====== Optimization Logs ====== < Energy difference: -2.499199e-03 [a.u.] < Max gradient: 1.802741e-02 [a.u.] < Rms gradient: 9.797423e-03 [a.u.] < < < < ========== START: GEDIIS step 5 < < GEDIIS history is not sufficient. < Taking RFO step. < Lowest eigenvalue of the augmented Hessian = -0.002164 < 2nd lowest eigenvalue of the augmented Hessian = 0.236908 < 3rd lowest eigenvalue of the augmented Hessian = 0.838349 < Calculated RFO step size = 0.089999 < Trust radius is 0.300000 < < actual energy change = -1.329674e-03 < expected energy change = -1.081790e-03 < actual/expected energy change = 1.229143 < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 2.992020e-02 1.498069e-01 -7.553352e-02 1.583309e-02 7.927439e-02 -3.997062e-02 < Atom coordinates: 1 C 2.865820e+00 2.937736e-02 -1.093529e-01 1.516527e+00 1.554583e-02 -5.786704e-02 < Atom coordinates: 2 H -7.108875e-01 2.073279e+00 -4.579815e-02 -3.761855e-01 1.097132e+00 -2.423534e-02 < Atom coordinates: 3 H -6.336440e-01 -9.185562e-01 -1.732664e+00 -3.353100e-01 -4.860790e-01 -9.168865e-01 < Atom coordinates: 4 H -7.005035e-01 -8.590412e-01 1.542832e+00 -3.706905e-01 -4.545850e-01 8.164317e-01 < Atom coordinates: 5 H 3.680013e+00 9.923472e-01 -1.732965e+00 1.947379e+00 5.251275e-01 -9.170457e-01 < Atom coordinates: 6 H 3.629186e+00 9.851548e-01 1.576196e+00 1.920483e+00 5.213215e-01 8.340870e-01 < Atom coordinates: 7 H 3.428463e+00 -1.964818e+00 -1.786047e-01 1.814265e+00 -1.039737e+00 -9.451352e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.448051e+00 8.190956e-02 -9.299109e-02 7.662757e-01 4.334467e-02 -4.920876e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.448051e+00 8.191178e-02 -9.299093e-02 7.662757e-01 4.334585e-02 -4.920868e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.297479e+00 -3.530649e+01 < Energy of MO: 1 occ -8.613893e-01 -2.343978e+01 < Energy of MO: 2 occ -5.689867e-01 -1.548304e+01 < Energy of MO: 3 occ -5.565941e-01 -1.514582e+01 < Energy of MO: 4 occ -5.036479e-01 -1.370507e+01 < Energy of MO: 5 occ -4.409445e-01 -1.199881e+01 < Energy of MO: 6 occ -4.319315e-01 -1.175355e+01 < Energy of MO: 7 unocc 1.391189e-01 3.785649e+00 < Energy of MO: 8 unocc 1.548921e-01 4.214863e+00 < Energy of MO: 9 unocc 1.629424e-01 4.433925e+00 < Energy of MO: 10 unocc 1.673686e-01 4.554369e+00 < Energy of MO: 11 unocc 1.816904e-01 4.944088e+00 < Energy of MO: 12 unocc 1.921546e-01 5.228836e+00 < Energy of MO: 13 unocc 1.969902e-01 5.360418e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.230056e+01 -3.347179e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.187969e+01 5.953813e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): 2.950234e-02 7.389427e-02 -4.050134e-03 7.966903e-02 7.498749e-02 1.878205e-01 -1.029441e-02 2.024985e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 2.663189e-02 1.955571e-01 4.626478e-03 1.974164e-01 6.769153e-02 4.970566e-01 1.175934e-02 5.017825e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: 2.870450e-03 -1.216628e-01 -8.676611e-03 1.220056e-01 7.295958e-03 -3.092361e-01 -2.205375e-02 3.101073e-01 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.636666e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.631356e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.525431e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.432433e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.384509e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.662244e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.670203e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.005401e-02 < < < ====== Optimization Logs ====== < Energy difference: -1.329674e-03 [a.u.] < Max gradient: 1.211386e-02 [a.u.] < Rms gradient: 6.016376e-03 [a.u.] < < < < ========== START: GEDIIS step 6 < < Taking GEDIIS step. < Taking RFO step. < Lowest eigenvalue of the augmented Hessian = -0.000626 < 2nd lowest eigenvalue of the augmented Hessian = 0.181699 < 3rd lowest eigenvalue of the augmented Hessian = 0.827881 < Calculated RFO step size = 0.043007 < Trust radius is 0.300000 < < actual energy change = -3.100328e-04 < expected energy change = -3.633666e-04 < actual/expected energy change = 0.853223 < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 3.549388e-02 1.414361e-01 -8.050323e-02 1.878255e-02 7.484478e-02 -4.260048e-02 < Atom coordinates: 1 C 2.859856e+00 3.062872e-02 -1.085348e-01 1.513371e+00 1.620802e-02 -5.743413e-02 < Atom coordinates: 2 H -7.094513e-01 2.065363e+00 -5.234073e-02 -3.754255e-01 1.092943e+00 -2.769752e-02 < Atom coordinates: 3 H -6.495177e-01 -9.080172e-01 -1.736025e+00 -3.437100e-01 -4.805020e-01 -9.186649e-01 < Atom coordinates: 4 H -7.057361e-01 -8.557099e-01 1.548763e+00 -3.734595e-01 -4.528221e-01 8.195698e-01 < Atom coordinates: 5 H 3.678100e+00 9.906347e-01 -1.729842e+00 1.946367e+00 5.242213e-01 -9.153931e-01 < Atom coordinates: 6 H 3.637414e+00 9.770946e-01 1.575897e+00 1.924837e+00 5.170562e-01 8.339290e-01 < Atom coordinates: 7 H 3.442209e+00 -1.953880e+00 -1.733043e-01 1.821538e+00 -1.033949e+00 -9.170871e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.447909e+00 7.930446e-02 -9.451024e-02 7.662002e-01 4.196611e-02 -5.001266e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.447909e+00 7.930640e-02 -9.451024e-02 7.662002e-01 4.196714e-02 -5.001267e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.298741e+00 -3.534083e+01 < Energy of MO: 1 occ -8.620567e-01 -2.345795e+01 < Energy of MO: 2 occ -5.680605e-01 -1.545784e+01 < Energy of MO: 3 occ -5.573764e-01 -1.516711e+01 < Energy of MO: 4 occ -5.060559e-01 -1.377059e+01 < Energy of MO: 5 occ -4.394763e-01 -1.195886e+01 < Energy of MO: 6 occ -4.318762e-01 -1.175204e+01 < Energy of MO: 7 unocc 1.392696e-01 3.789750e+00 < Energy of MO: 8 unocc 1.556199e-01 4.234666e+00 < Energy of MO: 9 unocc 1.627178e-01 4.427813e+00 < Energy of MO: 10 unocc 1.664733e-01 4.530005e+00 < Energy of MO: 11 unocc 1.829564e-01 4.978537e+00 < Energy of MO: 12 unocc 1.925295e-01 5.239037e+00 < Energy of MO: 13 unocc 1.966717e-01 5.351752e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.230105e+01 -3.347312e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.189507e+01 5.958000e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): 1.739127e-02 6.778264e-02 6.303307e-04 6.998099e-02 4.420421e-02 1.722863e-01 1.602141e-03 1.778740e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 1.369299e-02 1.743283e-01 4.914561e-04 1.748659e-01 3.480412e-02 4.430984e-01 1.249157e-03 4.444650e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: 3.698277e-03 -1.065457e-01 1.388746e-04 1.066099e-01 9.400084e-03 -2.708121e-01 3.529840e-04 2.709755e-01 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.619195e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.617865e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.352907e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.455037e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.389651e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.634236e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.640902e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.897866e-02 < < < ====== Optimization Logs ====== < Energy difference: -4.889739e-04 [a.u.] < Max gradient: 1.183922e-02 [a.u.] < Rms gradient: 5.151528e-03 [a.u.] < < < < ========== START: GEDIIS step 7 < < GEDIIS coefficients contains negative value. < Taking RFO step. < Lowest eigenvalue of the augmented Hessian = -0.001494 < 2nd lowest eigenvalue of the augmented Hessian = 0.102788 < 3rd lowest eigenvalue of the augmented Hessian = 0.584121 < Calculated RFO step size = 0.106706 < Trust radius is 0.300000 < < actual energy change = -9.428358e-04 < expected energy change = -7.470878e-04 < actual/expected energy change = 1.262015 < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 4.055754e-02 1.148525e-01 -9.306614e-02 2.146212e-02 6.077733e-02 -4.924848e-02 < Atom coordinates: 1 C 2.856358e+00 3.392242e-02 -1.041180e-01 1.511520e+00 1.795097e-02 -5.509689e-02 < Atom coordinates: 2 H -7.054270e-01 2.043210e+00 -7.310028e-02 -3.732959e-01 1.081220e+00 -3.868300e-02 < Atom coordinates: 3 H -7.007044e-01 -8.748050e-01 -1.747476e+00 -3.707968e-01 -4.629268e-01 -9.247243e-01 < Atom coordinates: 4 H -7.261402e-01 -8.471584e-01 1.569890e+00 -3.842568e-01 -4.482969e-01 8.307500e-01 < Atom coordinates: 5 H 3.676650e+00 9.889241e-01 -1.725704e+00 1.945599e+00 5.233161e-01 -9.132033e-01 < Atom coordinates: 6 H 3.659218e+00 9.499174e-01 1.572691e+00 1.936375e+00 5.026746e-01 8.322321e-01 < Atom coordinates: 7 H 3.487855e+00 -1.921314e+00 -1.550068e-01 1.845694e+00 -1.016716e+00 -8.202608e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.448481e+00 7.078228e-02 -9.749105e-02 7.665034e-01 3.745637e-02 -5.159004e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.448481e+00 7.078333e-02 -9.749137e-02 7.665034e-01 3.745692e-02 -5.159021e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.298920e+00 -3.534569e+01 < Energy of MO: 1 occ -8.655015e-01 -2.355168e+01 < Energy of MO: 2 occ -5.642310e-01 -1.535363e+01 < Energy of MO: 3 occ -5.587913e-01 -1.520561e+01 < Energy of MO: 4 occ -5.098800e-01 -1.387465e+01 < Energy of MO: 5 occ -4.366164e-01 -1.188103e+01 < Energy of MO: 6 occ -4.332556e-01 -1.178958e+01 < Energy of MO: 7 unocc 1.388652e-01 3.778743e+00 < Energy of MO: 8 unocc 1.572901e-01 4.280116e+00 < Energy of MO: 9 unocc 1.628616e-01 4.431724e+00 < Energy of MO: 10 unocc 1.648717e-01 4.486423e+00 < Energy of MO: 11 unocc 1.852310e-01 5.040434e+00 < Energy of MO: 12 unocc 1.935793e-01 5.267603e+00 < Energy of MO: 13 unocc 1.955682e-01 5.321725e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.230199e+01 -3.347569e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.189935e+01 5.959164e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -2.426242e-02 4.486314e-02 7.689670e-03 5.158001e-02 -6.166894e-02 1.140308e-01 1.954519e-02 1.311033e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): -2.463657e-02 1.019556e-01 -9.746549e-03 1.053418e-01 -6.261993e-02 2.591453e-01 -2.477326e-02 2.677522e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: 3.741490e-04 -5.709242e-02 1.743622e-02 5.969679e-02 9.509921e-04 -1.451145e-01 4.431846e-02 1.517341e-01 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.580745e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.583891e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.835414e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.563906e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.455694e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.588271e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.601583e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.601493e-02 < < < ====== Optimization Logs ====== < Energy difference: -9.428358e-04 [a.u.] < Max gradient: 8.962959e-03 [a.u.] < Rms gradient: 4.504915e-03 [a.u.] < < < < ========== START: GEDIIS step 8 < < GEDIIS history is not sufficient. < Taking RFO step. < Lowest eigenvalue of the augmented Hessian = -0.000434 < 2nd lowest eigenvalue of the augmented Hessian = 0.081342 < 3rd lowest eigenvalue of the augmented Hessian = 0.537440 < Calculated RFO step size = 0.052119 < Trust radius is 0.300000 < < actual energy change = -3.128443e-04 < expected energy change = -2.167681e-04 < actual/expected energy change = 1.443221 < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 3.504071e-02 1.030442e-01 -9.584641e-02 1.854274e-02 5.452864e-02 -5.071974e-02 < Atom coordinates: 1 C 2.861555e+00 3.594873e-02 -1.000125e-01 1.514270e+00 1.902325e-02 -5.292434e-02 < Atom coordinates: 2 H -7.036854e-01 2.034649e+00 -8.327127e-02 -3.723743e-01 1.076690e+00 -4.406526e-02 < Atom coordinates: 3 H -7.270222e-01 -8.599746e-01 -1.754258e+00 -3.847236e-01 -4.550789e-01 -9.283133e-01 < Atom coordinates: 4 H -7.378898e-01 -8.442570e-01 1.580160e+00 -3.904744e-01 -4.467615e-01 8.361845e-01 < Atom coordinates: 5 H 3.679031e+00 9.913896e-01 -1.729219e+00 1.946859e+00 5.246208e-01 -9.150632e-01 < Atom coordinates: 6 H 3.668510e+00 9.372351e-01 1.572177e+00 1.941292e+00 4.959634e-01 8.319605e-01 < Atom coordinates: 7 H 3.512829e+00 -1.910485e+00 -1.456207e-01 1.858909e+00 -1.010985e+00 -7.705915e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.448364e+00 6.720289e-02 -9.700612e-02 7.664414e-01 3.556224e-02 -5.133343e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.448364e+00 6.720355e-02 -9.700639e-02 7.664414e-01 3.556259e-02 -5.133357e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.296378e+00 -3.527651e+01 < Energy of MO: 1 occ -8.674706e-01 -2.360526e+01 < Energy of MO: 2 occ -5.617389e-01 -1.528582e+01 < Energy of MO: 3 occ -5.587262e-01 -1.520383e+01 < Energy of MO: 4 occ -5.096222e-01 -1.386764e+01 < Energy of MO: 5 occ -4.361892e-01 -1.186941e+01 < Energy of MO: 6 occ -4.345432e-01 -1.182462e+01 < Energy of MO: 7 unocc 1.381566e-01 3.759463e+00 < Energy of MO: 8 unocc 1.576599e-01 4.290178e+00 < Energy of MO: 9 unocc 1.632436e-01 4.442121e+00 < Energy of MO: 10 unocc 1.646495e-01 4.480376e+00 < Energy of MO: 11 unocc 1.853414e-01 5.043435e+00 < Energy of MO: 12 unocc 1.937826e-01 5.273135e+00 < Energy of MO: 13 unocc 1.949328e-01 5.304433e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.230230e+01 -3.347654e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.186929e+01 5.950984e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -3.694411e-02 3.078800e-02 4.762098e-03 4.832645e-02 -9.390257e-02 7.825531e-02 1.210405e-02 1.228336e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): -3.799768e-02 6.710956e-02 -9.860110e-03 7.774792e-02 -9.658049e-02 1.705755e-01 -2.506191e-02 1.976155e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: 1.053573e-03 -3.632156e-02 1.462221e-02 3.916854e-02 2.677917e-03 -9.232022e-02 3.716595e-02 9.955653e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.568367e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.573800e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.613154e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.621186e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.520132e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.585200e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.606074e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.475921e-02 < < < ====== Optimization Logs ====== < Energy difference: -3.128443e-04 [a.u.] < Max gradient: 1.094379e-02 [a.u.] < Rms gradient: 3.741262e-03 [a.u.] < < < < ========== START: GEDIIS step 9 < < GEDIIS coefficients contains negative value. < Taking RFO step. < Lowest eigenvalue of the augmented Hessian = -0.000306 < 2nd lowest eigenvalue of the augmented Hessian = 0.070907 < 3rd lowest eigenvalue of the augmented Hessian = 0.445111 < Calculated RFO step size = 0.042165 < Trust radius is 0.300000 < < actual energy change = -1.967718e-04 < expected energy change = -1.530912e-04 < actual/expected energy change = 1.285324 < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 2.509456e-02 9.560761e-02 -9.499799e-02 1.327947e-02 5.059337e-02 -5.027077e-02 < Atom coordinates: 1 C 2.868567e+00 3.796013e-02 -9.613444e-02 1.517980e+00 2.008764e-02 -5.087215e-02 < Atom coordinates: 2 H -7.028040e-01 2.030394e+00 -9.108190e-02 -3.719078e-01 1.074438e+00 -4.819846e-02 < Atom coordinates: 3 H -7.484448e-01 -8.503363e-01 -1.760130e+00 -3.960599e-01 -4.499786e-01 -9.314205e-01 < Atom coordinates: 4 H -7.474907e-01 -8.427734e-01 1.586330e+00 -3.955550e-01 -4.459764e-01 8.394495e-01 < Atom coordinates: 5 H 3.682265e+00 9.957974e-01 -1.736431e+00 1.948571e+00 5.269533e-01 -9.188797e-01 < Atom coordinates: 6 H 3.675934e+00 9.297352e-01 1.575241e+00 1.945220e+00 4.919947e-01 8.335817e-01 < Atom coordinates: 7 H 3.535247e+00 -1.908836e+00 -1.386863e-01 1.870772e+00 -1.010112e+00 -7.338963e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.447291e+00 6.521772e-02 -9.527662e-02 7.658732e-01 3.451173e-02 -5.041821e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.447291e+00 6.521818e-02 -9.527670e-02 7.658732e-01 3.451197e-02 -5.041826e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.292441e+00 -3.516939e+01 < Energy of MO: 1 occ -8.688024e-01 -2.364151e+01 < Energy of MO: 2 occ -5.593718e-01 -1.522140e+01 < Energy of MO: 3 occ -5.581261e-01 -1.518751e+01 < Energy of MO: 4 occ -5.080834e-01 -1.382576e+01 < Energy of MO: 5 occ -4.366594e-01 -1.188220e+01 < Energy of MO: 6 occ -4.354880e-01 -1.185033e+01 < Energy of MO: 7 unocc 1.372737e-01 3.735437e+00 < Energy of MO: 8 unocc 1.575652e-01 4.287602e+00 < Energy of MO: 9 unocc 1.637156e-01 4.454964e+00 < Energy of MO: 10 unocc 1.646141e-01 4.479413e+00 < Energy of MO: 11 unocc 1.847479e-01 5.027286e+00 < Energy of MO: 12 unocc 1.935864e-01 5.267795e+00 < Energy of MO: 13 unocc 1.943734e-01 5.289212e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.230250e+01 -3.347707e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.182098e+01 5.937837e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -3.203188e-02 1.840856e-02 -9.984715e-04 3.695826e-02 -8.141693e-02 4.678990e-02 -2.537862e-03 9.393855e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): -3.931605e-02 4.321044e-02 -5.584564e-03 5.868629e-02 -9.993145e-02 1.098300e-01 -1.419455e-02 1.491657e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: 7.284171e-03 -2.480188e-02 4.586093e-03 2.625309e-02 1.851452e-02 -6.304010e-02 1.165669e-02 6.672870e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.560605e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.571719e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.476458e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.650900e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.590466e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.595427e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.616283e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.393705e-02 < < < ====== Optimization Logs ====== < Energy difference: -1.967718e-04 [a.u.] < Max gradient: 8.189068e-03 [a.u.] < Rms gradient: 2.765758e-03 [a.u.] < < < < ========== START: GEDIIS step 10 < < GEDIIS history is not sufficient. < Taking RFO step. < Lowest eigenvalue of the augmented Hessian = -0.000090 < 2nd lowest eigenvalue of the augmented Hessian = 0.072268 < 3rd lowest eigenvalue of the augmented Hessian = 0.376901 < Calculated RFO step size = 0.016380 < Trust radius is 0.300000 < < actual energy change = -6.043489e-05 < expected energy change = -4.490882e-05 < actual/expected energy change = 1.345724 < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 1.966455e-02 9.472739e-02 -9.313386e-02 1.040603e-02 5.012757e-02 -4.928432e-02 < Atom coordinates: 1 C 2.871632e+00 3.838593e-02 -9.557701e-02 1.519602e+00 2.031296e-02 -5.057717e-02 < Atom coordinates: 2 H -7.032372e-01 2.031036e+00 -9.327550e-02 -3.721371e-01 1.074778e+00 -4.935927e-02 < Atom coordinates: 3 H -7.554540e-01 -8.487721e-01 -1.761755e+00 -3.997690e-01 -4.491508e-01 -9.322806e-01 < Atom coordinates: 4 H -7.503269e-01 -8.425858e-01 1.586078e+00 -3.970559e-01 -4.458772e-01 8.393162e-01 < Atom coordinates: 5 H 3.682853e+00 9.980993e-01 -1.740745e+00 1.948882e+00 5.281714e-01 -9.211626e-01 < Atom coordinates: 6 H 3.678855e+00 9.298130e-01 1.579677e+00 1.946766e+00 4.920358e-01 8.359291e-01 < Atom coordinates: 7 H 3.544382e+00 -1.913154e+00 -1.371590e-01 1.875606e+00 -1.012398e+00 -7.258143e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.446425e+00 6.505144e-02 -9.439053e-02 7.654153e-01 3.442374e-02 -4.994932e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.446425e+00 6.505188e-02 -9.439052e-02 7.654151e-01 3.442397e-02 -4.994931e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.290228e+00 -3.510916e+01 < Energy of MO: 1 occ -8.689269e-01 -2.364489e+01 < Energy of MO: 2 occ -5.583779e-01 -1.519436e+01 < Energy of MO: 3 occ -5.577194e-01 -1.517644e+01 < Energy of MO: 4 occ -5.070459e-01 -1.379753e+01 < Energy of MO: 5 occ -4.369611e-01 -1.189041e+01 < Energy of MO: 6 occ -4.357998e-01 -1.185881e+01 < Energy of MO: 7 unocc 1.368648e-01 3.724310e+00 < Energy of MO: 8 unocc 1.573164e-01 4.280831e+00 < Energy of MO: 9 unocc 1.639715e-01 4.461928e+00 < Energy of MO: 10 unocc 1.644841e-01 4.475876e+00 < Energy of MO: 11 unocc 1.842503e-01 5.013747e+00 < Energy of MO: 12 unocc 1.934348e-01 5.263671e+00 < Energy of MO: 13 unocc 1.940290e-01 5.279840e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.230256e+01 -3.347724e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.179297e+01 5.930216e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -1.859257e-02 1.457951e-02 -2.995250e-03 2.381633e-02 -4.725762e-02 3.705743e-02 -7.613169e-03 6.053508e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): -3.089898e-02 3.841647e-02 -2.439464e-03 4.936115e-02 -7.853738e-02 9.764494e-02 -6.200500e-03 1.254635e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: 1.230640e-02 -2.383696e-02 -5.557863e-04 2.683201e-02 3.127976e-02 -6.058751e-02 -1.412668e-03 6.820019e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.558773e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.573844e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.461988e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.641395e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.616367e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.606392e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.617068e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.382964e-02 < < < ====== Optimization Logs ====== < Energy difference: -6.043489e-05 [a.u.] < Max gradient: 3.320527e-03 [a.u.] < Rms gradient: 1.614915e-03 [a.u.] < < < < ========== START: GEDIIS step 11 < < GEDIIS coefficients contains negative value. < Taking RFO step. < Lowest eigenvalue of the augmented Hessian = -0.000037 < 2nd lowest eigenvalue of the augmented Hessian = 0.074216 < 3rd lowest eigenvalue of the augmented Hessian = 0.302528 < Calculated RFO step size = 0.009571 < Trust radius is 0.300000 < < actual energy change = -2.504858e-05 < expected energy change = -1.847688e-05 < actual/expected energy change = 1.355671 < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 1.796809e-02 9.557342e-02 -9.196916e-02 9.508304e-03 5.057528e-02 -4.866798e-02 < Atom coordinates: 1 C 2.872881e+00 3.781762e-02 -9.633046e-02 1.520263e+00 2.001222e-02 -5.097589e-02 < Atom coordinates: 2 H -7.042133e-01 2.032783e+00 -9.370997e-02 -3.726536e-01 1.075702e+00 -4.958918e-02 < Atom coordinates: 3 H -7.580075e-01 -8.490620e-01 -1.761699e+00 -4.011203e-01 -4.493042e-01 -9.322511e-01 < Atom coordinates: 4 H -7.512792e-01 -8.425917e-01 1.584188e+00 -3.975598e-01 -4.458803e-01 8.383160e-01 < Atom coordinates: 5 H 3.681713e+00 9.988815e-01 -1.742955e+00 1.948278e+00 5.285853e-01 -9.223319e-01 < Atom coordinates: 6 H 3.680074e+00 9.315275e-01 1.583716e+00 1.947411e+00 4.929431e-01 8.380664e-01 < Atom coordinates: 7 H 3.549232e+00 -1.917380e+00 -1.371308e-01 1.878173e+00 -1.014634e+00 -7.256648e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.446262e+00 6.515306e-02 -9.424005e-02 7.653287e-01 3.447752e-02 -4.986968e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.446261e+00 6.515351e-02 -9.424002e-02 7.653286e-01 3.447775e-02 -4.986967e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.289118e+00 -3.507897e+01 < Energy of MO: 1 occ -8.687065e-01 -2.363890e+01 < Energy of MO: 2 occ -5.578910e-01 -1.518111e+01 < Energy of MO: 3 occ -5.575407e-01 -1.517158e+01 < Energy of MO: 4 occ -5.066259e-01 -1.378610e+01 < Energy of MO: 5 occ -4.369254e-01 -1.188944e+01 < Energy of MO: 6 occ -4.358953e-01 -1.186141e+01 < Energy of MO: 7 unocc 1.367004e-01 3.719838e+00 < Energy of MO: 8 unocc 1.571329e-01 4.275839e+00 < Energy of MO: 9 unocc 1.640656e-01 4.464489e+00 < Energy of MO: 10 unocc 1.642482e-01 4.469457e+00 < Energy of MO: 11 unocc 1.840282e-01 5.007701e+00 < Energy of MO: 12 unocc 1.933561e-01 5.261531e+00 < Energy of MO: 13 unocc 1.937864e-01 5.273239e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.230259e+01 -3.347731e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.177841e+01 5.926253e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -6.998606e-03 1.379354e-02 -2.581753e-03 1.568144e-02 -1.778868e-02 3.505968e-02 -6.562163e-03 3.985825e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): -2.025374e-02 3.822020e-02 -1.152734e-03 4.327039e-02 -5.147988e-02 9.714608e-02 -2.929959e-03 1.099824e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: 1.325513e-02 -2.442666e-02 -1.429019e-03 2.782809e-02 3.369120e-02 -6.208640e-02 -3.632204e-03 7.073196e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.559126e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.574281e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.476279e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.620859e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.617006e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.613345e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.612087e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.394503e-02 < < < ====== Optimization Logs ====== < Energy difference: -2.504858e-05 [a.u.] < Max gradient: 2.185597e-03 [a.u.] < Rms gradient: 1.128586e-03 [a.u.] < < < < ========== START: GEDIIS step 12 < < GEDIIS history is not sufficient. < Taking RFO step. < Lowest eigenvalue of the augmented Hessian = -0.000020 < 2nd lowest eigenvalue of the augmented Hessian = 0.073644 < 3rd lowest eigenvalue of the augmented Hessian = 0.245777 < Calculated RFO step size = 0.007198 < Trust radius is 0.300000 < < actual energy change = -1.476561e-05 < expected energy change = -9.903022e-06 < actual/expected energy change = 1.491021 < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 1.867946e-02 9.659537e-02 -9.161138e-02 9.884742e-03 5.111607e-02 -4.847865e-02 < Atom coordinates: 1 C 2.873629e+00 3.662663e-02 -9.722712e-02 1.520659e+00 1.938198e-02 -5.145038e-02 < Atom coordinates: 2 H -7.052615e-01 2.034296e+00 -9.375655e-02 -3.732083e-01 1.076503e+00 -4.961383e-02 < Atom coordinates: 3 H -7.596970e-01 -8.491190e-01 -1.761014e+00 -4.020143e-01 -4.493344e-01 -9.318882e-01 < Atom coordinates: 4 H -7.521916e-01 -8.425034e-01 1.582308e+00 -3.980426e-01 -4.458336e-01 8.373212e-01 < Atom coordinates: 5 H 3.679676e+00 9.987614e-01 -1.743987e+00 1.947201e+00 5.285218e-01 -9.228782e-01 < Atom coordinates: 6 H 3.680331e+00 9.326987e-01 1.586535e+00 1.947547e+00 4.935629e-01 8.395583e-01 < Atom coordinates: 7 H 3.553202e+00 -1.919807e+00 -1.371379e-01 1.880273e+00 -1.015918e+00 -7.257026e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.446796e+00 6.509121e-02 -9.443723e-02 7.656113e-01 3.444478e-02 -4.997403e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.446795e+00 6.509165e-02 -9.443723e-02 7.656112e-01 3.444502e-02 -4.997403e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.288666e+00 -3.506666e+01 < Energy of MO: 1 occ -8.685071e-01 -2.363347e+01 < Energy of MO: 2 occ -5.576634e-01 -1.517492e+01 < Energy of MO: 3 occ -5.574443e-01 -1.516895e+01 < Energy of MO: 4 occ -5.066297e-01 -1.378621e+01 < Energy of MO: 5 occ -4.367594e-01 -1.188492e+01 < Energy of MO: 6 occ -4.358604e-01 -1.186046e+01 < Energy of MO: 7 unocc 1.366478e-01 3.718405e+00 < Energy of MO: 8 unocc 1.570522e-01 4.273643e+00 < Energy of MO: 9 unocc 1.640006e-01 4.462719e+00 < Energy of MO: 10 unocc 1.640631e-01 4.464420e+00 < Energy of MO: 11 unocc 1.840264e-01 5.007653e+00 < Energy of MO: 12 unocc 1.932818e-01 5.259508e+00 < Energy of MO: 13 unocc 1.936683e-01 5.270024e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.230260e+01 -3.347735e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.177214e+01 5.924550e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -1.016516e-05 1.372784e-02 -1.345887e-03 1.379366e-02 -2.583728e-05 3.489269e-02 -3.420905e-03 3.505999e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): -1.016726e-02 3.779556e-02 -1.061109e-03 3.915359e-02 -2.584259e-02 9.606676e-02 -2.697070e-03 9.951852e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: 1.015709e-02 -2.406773e-02 -2.847788e-04 2.612476e-02 2.581675e-02 -6.117407e-02 -7.238357e-04 6.640253e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.560471e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.571992e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.489719e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.599083e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.604104e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.615312e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.604960e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.411458e-02 < < < ====== Optimization Logs ====== < Energy difference: -1.476561e-05 [a.u.] < Max gradient: 2.540788e-03 [a.u.] < Rms gradient: 9.198483e-04 [a.u.] < < < < ========== START: GEDIIS step 13 < < GEDIIS coefficients contains negative value. < Taking RFO step. < Lowest eigenvalue of the augmented Hessian = -0.000022 < 2nd lowest eigenvalue of the augmented Hessian = 0.070070 < 3rd lowest eigenvalue of the augmented Hessian = 0.185482 < Calculated RFO step size = 0.009828 < Trust radius is 0.300000 < < actual energy change = -1.623468e-05 < expected energy change = -1.118768e-05 < actual/expected energy change = 1.451121 < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 2.101641e-02 9.793871e-02 -9.162995e-02 1.112141e-02 5.182693e-02 -4.848848e-02 < Atom coordinates: 1 C 2.874850e+00 3.439247e-02 -9.812021e-02 1.521305e+00 1.819971e-02 -5.192298e-02 < Atom coordinates: 2 H -7.065176e-01 2.035864e+00 -9.379791e-02 -3.738730e-01 1.077333e+00 -4.963571e-02 < Atom coordinates: 3 H -7.622783e-01 -8.484090e-01 -1.759640e+00 -4.033803e-01 -4.489587e-01 -9.311615e-01 < Atom coordinates: 4 H -7.540470e-01 -8.422219e-01 1.579883e+00 -3.990245e-01 -4.456846e-01 8.360380e-01 < Atom coordinates: 5 H 3.676276e+00 9.980596e-01 -1.744910e+00 1.945402e+00 5.281504e-01 -9.233667e-01 < Atom coordinates: 6 H 3.679752e+00 9.332109e-01 1.589048e+00 1.947241e+00 4.938339e-01 8.408878e-01 < Atom coordinates: 7 H 3.559316e+00 -1.921285e+00 -1.367225e-01 1.883509e+00 -1.016700e+00 -7.235042e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.448098e+00 6.476524e-02 -9.477082e-02 7.663002e-01 3.427229e-02 -5.015056e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.448097e+00 6.476565e-02 -9.477085e-02 7.663002e-01 3.427250e-02 -5.015057e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.288425e+00 -3.506011e+01 < Energy of MO: 1 occ -8.683982e-01 -2.363051e+01 < Energy of MO: 2 occ -5.575681e-01 -1.517232e+01 < Energy of MO: 3 occ -5.572565e-01 -1.516384e+01 < Energy of MO: 4 occ -5.068605e-01 -1.379249e+01 < Energy of MO: 5 occ -4.365241e-01 -1.187852e+01 < Energy of MO: 6 occ -4.357696e-01 -1.185799e+01 < Energy of MO: 7 unocc 1.366182e-01 3.717599e+00 < Energy of MO: 8 unocc 1.570360e-01 4.273200e+00 < Energy of MO: 9 unocc 1.637306e-01 4.455373e+00 < Energy of MO: 10 unocc 1.640078e-01 4.462916e+00 < Energy of MO: 11 unocc 1.841556e-01 5.011168e+00 < Energy of MO: 12 unocc 1.931848e-01 5.256869e+00 < Energy of MO: 13 unocc 1.936063e-01 5.268339e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.230262e+01 -3.347739e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.176860e+01 5.923586e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): 5.610107e-03 1.349741e-02 2.251012e-04 1.461862e-02 1.425947e-02 3.430700e-02 5.721504e-04 3.715683e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 3.007714e-03 3.567359e-02 -1.425909e-03 3.582855e-02 7.644848e-03 9.067325e-02 -3.624300e-03 9.106711e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: 2.602393e-03 -2.217618e-02 1.651010e-03 2.238931e-02 6.614625e-03 -5.636625e-02 4.196450e-03 5.690797e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.562943e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.566471e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.503232e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.568363e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.577842e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.612936e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.594128e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.437638e-02 < < < ====== Optimization Logs ====== < Energy difference: -1.623468e-05 [a.u.] < Max gradient: 2.432440e-03 [a.u.] < Rms gradient: 8.323430e-04 [a.u.] < < < < ========== START: GEDIIS step 14 < < GEDIIS history is not sufficient. < Taking RFO step. < Lowest eigenvalue of the augmented Hessian = -0.000021 < 2nd lowest eigenvalue of the augmented Hessian = 0.062034 < 3rd lowest eigenvalue of the augmented Hessian = 0.149565 < Calculated RFO step size = 0.011292 < Trust radius is 0.300000 < < actual energy change = -1.485371e-05 < expected energy change = -1.031097e-05 < actual/expected energy change = 1.440574 < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 2.388239e-02 9.932288e-02 -9.189217e-02 1.263802e-02 5.255940e-02 -4.862724e-02 < Atom coordinates: 1 C 2.876440e+00 3.153110e-02 -9.845487e-02 1.522147e+00 1.668554e-02 -5.210007e-02 < Atom coordinates: 2 H -7.072961e-01 2.036926e+00 -9.382042e-02 -3.742850e-01 1.077895e+00 -4.964763e-02 < Atom coordinates: 3 H -7.652315e-01 -8.468534e-01 -1.757747e+00 -4.049431e-01 -4.481355e-01 -9.301598e-01 < Atom coordinates: 4 H -7.566392e-01 -8.417882e-01 1.577412e+00 -4.003962e-01 -4.454551e-01 8.347304e-01 < Atom coordinates: 5 H 3.672421e+00 9.970316e-01 -1.745721e+00 1.943361e+00 5.276064e-01 -9.237956e-01 < Atom coordinates: 6 H 3.678052e+00 9.325862e-01 1.590122e+00 1.946341e+00 4.935033e-01 8.414564e-01 < Atom coordinates: 7 H 3.566739e+00 -1.921207e+00 -1.357891e-01 1.887437e+00 -1.016659e+00 -7.185648e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.449728e+00 6.422471e-02 -9.498923e-02 7.671630e-01 3.398625e-02 -5.026614e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.449728e+00 6.422506e-02 -9.498929e-02 7.671631e-01 3.398644e-02 -5.026616e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.288432e+00 -3.506030e+01 < Energy of MO: 1 occ -8.685126e-01 -2.363362e+01 < Energy of MO: 2 occ -5.575415e-01 -1.517160e+01 < Energy of MO: 3 occ -5.571004e-01 -1.515960e+01 < Energy of MO: 4 occ -5.071787e-01 -1.380115e+01 < Energy of MO: 5 occ -4.363317e-01 -1.187329e+01 < Energy of MO: 6 occ -4.357216e-01 -1.185668e+01 < Energy of MO: 7 unocc 1.366010e-01 3.717132e+00 < Energy of MO: 8 unocc 1.571050e-01 4.275079e+00 < Energy of MO: 9 unocc 1.635748e-01 4.451131e+00 < Energy of MO: 10 unocc 1.639449e-01 4.461204e+00 < Energy of MO: 11 unocc 1.843473e-01 5.016385e+00 < Energy of MO: 12 unocc 1.931575e-01 5.256125e+00 < Energy of MO: 13 unocc 1.935784e-01 5.267579e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.230263e+01 -3.347743e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.176857e+01 5.923577e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): 8.411925e-03 1.276433e-02 1.106425e-03 1.532686e-02 2.138099e-02 3.244369e-02 2.812254e-03 3.895701e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 1.527159e-02 3.180386e-02 -1.811992e-03 3.532691e-02 3.881651e-02 8.083737e-02 -4.605626e-03 8.979206e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -6.859661e-03 -1.903953e-02 2.918418e-03 2.044691e-02 -1.743552e-02 -4.839368e-02 7.417880e-03 5.197086e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.565658e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.559508e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.515012e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.536529e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.545706e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.604853e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.582221e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.467347e-02 < < < ====== Optimization Logs ====== < Energy difference: -1.485371e-05 [a.u.] < Max gradient: 1.931642e-03 [a.u.] < Rms gradient: 7.953399e-04 [a.u.] < < < < ========== START: GEDIIS step 15 < < GEDIIS coefficients contains negative value. < Taking RFO step. < Lowest eigenvalue of the augmented Hessian = -0.000017 < 2nd lowest eigenvalue of the augmented Hessian = 0.053875 < 3rd lowest eigenvalue of the augmented Hessian = 0.134921 < Calculated RFO step size = 0.010867 < Trust radius is 0.300000 < < actual energy change = -1.165772e-05 < expected energy change = -8.437354e-06 < actual/expected energy change = 1.381680 < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 2.588151e-02 1.005273e-01 -9.217069e-02 1.369591e-02 5.319678e-02 -4.877463e-02 < Atom coordinates: 1 C 2.877822e+00 2.873394e-02 -9.807239e-02 1.522878e+00 1.520535e-02 -5.189767e-02 < Atom coordinates: 2 H -7.070435e-01 2.037352e+00 -9.372184e-02 -3.741513e-01 1.078120e+00 -4.959546e-02 < Atom coordinates: 3 H -7.676088e-01 -8.449305e-01 -1.755671e+00 -4.062011e-01 -4.471179e-01 -9.290608e-01 < Atom coordinates: 4 H -7.592665e-01 -8.413460e-01 1.575288e+00 -4.017865e-01 -4.452211e-01 8.336065e-01 < Atom coordinates: 5 H 3.669124e+00 9.960488e-01 -1.746369e+00 1.941617e+00 5.270863e-01 -9.241389e-01 < Atom coordinates: 6 H 3.675462e+00 9.311284e-01 1.589439e+00 1.944971e+00 4.927319e-01 8.410950e-01 < Atom coordinates: 7 H 3.573997e+00 -1.919965e+00 -1.346129e-01 1.891278e+00 -1.016001e+00 -7.123407e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.450965e+00 6.364192e-02 -9.495119e-02 7.678178e-01 3.367785e-02 -5.024601e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.450966e+00 6.364220e-02 -9.495124e-02 7.678179e-01 3.367800e-02 -5.024603e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.288626e+00 -3.506558e+01 < Energy of MO: 1 occ -8.688351e-01 -2.364239e+01 < Energy of MO: 2 occ -5.575216e-01 -1.517105e+01 < Energy of MO: 3 occ -5.570701e-01 -1.515877e+01 < Energy of MO: 4 occ -5.074241e-01 -1.380782e+01 < Energy of MO: 5 occ -4.362348e-01 -1.187065e+01 < Energy of MO: 6 occ -4.357987e-01 -1.185878e+01 < Energy of MO: 7 unocc 1.365913e-01 3.716868e+00 < Energy of MO: 8 unocc 1.572351e-01 4.278620e+00 < Energy of MO: 9 unocc 1.636017e-01 4.451864e+00 < Energy of MO: 10 unocc 1.639078e-01 4.460194e+00 < Energy of MO: 11 unocc 1.845115e-01 5.020853e+00 < Energy of MO: 12 unocc 1.932443e-01 5.258488e+00 < Energy of MO: 13 unocc 1.935557e-01 5.266961e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.230264e+01 -3.347746e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.177138e+01 5.924343e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): 8.755381e-03 1.145373e-02 8.294033e-04 1.444066e-02 2.225396e-02 2.911249e-02 2.108133e-03 3.670450e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 2.279447e-02 2.711137e-02 -1.868259e-03 3.546977e-02 5.793777e-02 6.891024e-02 -4.748642e-03 9.015518e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -1.403909e-02 -1.565764e-02 2.697663e-03 2.120224e-02 -3.568381e-02 -3.979775e-02 6.856776e-03 5.389072e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.567348e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.553945e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.526444e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.512039e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.517753e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.591752e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.571097e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.493851e-02 < < < ====== Optimization Logs ====== < Energy difference: -1.165772e-05 [a.u.] < Max gradient: 1.705972e-03 [a.u.] < Rms gradient: 7.314212e-04 [a.u.] < < < < ========== START: GEDIIS step 16 < < GEDIIS history is not sufficient. < Taking RFO step. < Lowest eigenvalue of the augmented Hessian = -0.000010 < 2nd lowest eigenvalue of the augmented Hessian = 0.051256 < 3rd lowest eigenvalue of the augmented Hessian = 0.130268 < Calculated RFO step size = 0.007010 < Trust radius is 0.300000 < < actual energy change = -6.475279e-06 < expected energy change = -4.752309e-06 < actual/expected energy change = 1.362554 < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 2.595645e-02 1.011783e-01 -9.228051e-02 1.373556e-02 5.354123e-02 -4.883274e-02 < Atom coordinates: 1 C 2.878147e+00 2.706821e-02 -9.736563e-02 1.523050e+00 1.432388e-02 -5.152367e-02 < Atom coordinates: 2 H -7.057833e-01 2.037409e+00 -9.347703e-02 -3.734844e-01 1.078151e+00 -4.946591e-02 < Atom coordinates: 3 H -7.683932e-01 -8.436472e-01 -1.754222e+00 -4.066162e-01 -4.464389e-01 -9.282943e-01 < Atom coordinates: 4 H -7.607684e-01 -8.411301e-01 1.574123e+00 -4.025813e-01 -4.451069e-01 8.329899e-01 < Atom coordinates: 5 H 3.667484e+00 9.955358e-01 -1.746631e+00 1.940749e+00 5.268149e-01 -9.242773e-01 < Atom coordinates: 6 H 3.673145e+00 9.299009e-01 1.587793e+00 1.943745e+00 4.920823e-01 8.402239e-01 < Atom coordinates: 7 H 3.578579e+00 -1.918766e+00 -1.338301e-01 1.893702e+00 -1.015367e+00 -7.081986e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.451112e+00 6.327058e-02 -9.473276e-02 7.678952e-01 3.348135e-02 -5.013042e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.451112e+00 6.327082e-02 -9.473278e-02 7.678954e-01 3.348148e-02 -5.013043e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.288847e+00 -3.507160e+01 < Energy of MO: 1 occ -8.691562e-01 -2.365113e+01 < Energy of MO: 2 occ -5.575065e-01 -1.517065e+01 < Energy of MO: 3 occ -5.571489e-01 -1.516091e+01 < Energy of MO: 4 occ -5.074825e-01 -1.380941e+01 < Energy of MO: 5 occ -4.362356e-01 -1.187067e+01 < Energy of MO: 6 occ -4.359668e-01 -1.186335e+01 < Energy of MO: 7 unocc 1.365921e-01 3.716890e+00 < Energy of MO: 8 unocc 1.573459e-01 4.281633e+00 < Energy of MO: 9 unocc 1.637509e-01 4.455925e+00 < Energy of MO: 10 unocc 1.639131e-01 4.460338e+00 < Energy of MO: 11 unocc 1.845700e-01 5.022445e+00 < Energy of MO: 12 unocc 1.933809e-01 5.262204e+00 < Energy of MO: 13 unocc 1.935370e-01 5.266452e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.230265e+01 -3.347748e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.177473e+01 5.925253e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): 7.887257e-03 1.001184e-02 -1.310366e-04 1.274610e-02 2.004741e-02 2.544757e-02 -3.330618e-04 3.239736e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 2.277589e-02 2.351465e-02 -1.561161e-03 3.277373e-02 5.789056e-02 5.976829e-02 -3.968076e-03 8.330252e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -1.488864e-02 -1.350280e-02 1.430124e-03 2.015050e-02 -3.784315e-02 -3.432071e-02 3.635014e-03 5.121746e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.566961e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.552611e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.536540e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.503703e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.505861e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.578534e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.563117e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.507957e-02 < < < ====== Optimization Logs ====== < Energy difference: -6.475279e-06 [a.u.] < Max gradient: 1.321247e-03 [a.u.] < Rms gradient: 5.466399e-04 [a.u.] < < < < ========== START: GEDIIS step 17 < < GEDIIS coefficients contains negative value. < Taking RFO step. < Lowest eigenvalue of the augmented Hessian = -0.000005 < 2nd lowest eigenvalue of the augmented Hessian = 0.051913 < 3rd lowest eigenvalue of the augmented Hessian = 0.126686 < Calculated RFO step size = 0.004182 < Trust radius is 0.300000 < < actual energy change = -3.406810e-06 < expected energy change = -2.432170e-06 < actual/expected energy change = 1.400728 < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 2.486772e-02 1.013686e-01 -9.226802e-02 1.315943e-02 5.364194e-02 -4.882613e-02 < Atom coordinates: 1 C 2.877546e+00 2.633034e-02 -9.685016e-02 1.522732e+00 1.393341e-02 -5.125090e-02 < Atom coordinates: 2 H -7.041375e-01 2.037648e+00 -9.317703e-02 -3.726135e-01 1.078277e+00 -4.930716e-02 < Atom coordinates: 3 H -7.681190e-01 -8.431762e-01 -1.753531e+00 -4.064710e-01 -4.461896e-01 -9.279285e-01 < Atom coordinates: 4 H -7.612487e-01 -8.411505e-01 1.573697e+00 -4.028355e-01 -4.451177e-01 8.327648e-01 < Atom coordinates: 5 H 3.666896e+00 9.953775e-01 -1.746532e+00 1.940438e+00 5.267311e-01 -9.242250e-01 < Atom coordinates: 6 H 3.671600e+00 9.294424e-01 1.586344e+00 1.942927e+00 4.918397e-01 8.394569e-01 < Atom coordinates: 7 H 3.580963e+00 -1.918291e+00 -1.335734e-01 1.894964e+00 -1.015116e+00 -7.068400e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.450493e+00 6.307022e-02 -9.453957e-02 7.675681e-01 3.337532e-02 -5.002819e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.450494e+00 6.307044e-02 -9.453958e-02 7.675682e-01 3.337544e-02 -5.002819e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.288987e+00 -3.507540e+01 < Energy of MO: 1 occ -8.693304e-01 -2.365587e+01 < Energy of MO: 2 occ -5.575020e-01 -1.517052e+01 < Energy of MO: 3 occ -5.572433e-01 -1.516348e+01 < Energy of MO: 4 occ -5.074333e-01 -1.380807e+01 < Energy of MO: 5 occ -4.362674e-01 -1.187153e+01 < Energy of MO: 6 occ -4.361132e-01 -1.186734e+01 < Energy of MO: 7 unocc 1.366003e-01 3.717113e+00 < Energy of MO: 8 unocc 1.573982e-01 4.283059e+00 < Energy of MO: 9 unocc 1.638803e-01 4.459447e+00 < Energy of MO: 10 unocc 1.639424e-01 4.461136e+00 < Energy of MO: 11 unocc 1.845570e-01 5.022092e+00 < Energy of MO: 12 unocc 1.934773e-01 5.264827e+00 < Energy of MO: 13 unocc 1.935293e-01 5.266241e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.230265e+01 -3.347749e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.177688e+01 5.925838e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): 6.962392e-03 8.728763e-03 -8.646800e-04 1.119883e-02 1.769664e-02 2.218631e-02 -2.197798e-03 2.846460e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 1.826352e-02 2.106891e-02 -1.173771e-03 2.790757e-02 4.642124e-02 5.355183e-02 -2.983428e-03 7.093399e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -1.130113e-02 -1.234014e-02 3.090909e-04 1.673589e-02 -2.872460e-02 -3.136552e-02 7.856307e-04 4.253841e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.565249e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.554320e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.545355e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.506150e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.506308e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.567692e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.556989e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.513197e-02 < < < ====== Optimization Logs ====== < Energy difference: -3.406810e-06 [a.u.] < Max gradient: 1.089635e-03 [a.u.] < Rms gradient: 3.393079e-04 [a.u.] < < < < ========== START: GEDIIS step 18 < < GEDIIS history is not sufficient. < Taking RFO step. < Lowest eigenvalue of the augmented Hessian = -0.000003 < 2nd lowest eigenvalue of the augmented Hessian = 0.052078 < 3rd lowest eigenvalue of the augmented Hessian = 0.119209 < Calculated RFO step size = 0.003655 < Trust radius is 0.300000 < < actual energy change = -2.357646e-06 < expected energy change = -1.642783e-06 < actual/expected energy change = 1.435154 < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 2.345076e-02 1.012944e-01 -9.222376e-02 1.240961e-02 5.360268e-02 -4.880271e-02 < Atom coordinates: 1 C 2.876451e+00 2.587320e-02 -9.662088e-02 1.522152e+00 1.369151e-02 -5.112957e-02 < Atom coordinates: 2 H -7.022984e-01 2.038309e+00 -9.287997e-02 -3.716403e-01 1.078627e+00 -4.914996e-02 < Atom coordinates: 3 H -7.675639e-01 -8.431537e-01 -1.753348e+00 -4.061773e-01 -4.461777e-01 -9.278319e-01 < Atom coordinates: 4 H -7.613218e-01 -8.413231e-01 1.573651e+00 -4.028741e-01 -4.452090e-01 8.327404e-01 < Atom coordinates: 5 H 3.666465e+00 9.953113e-01 -1.746157e+00 1.940210e+00 5.266961e-01 -9.240264e-01 < Atom coordinates: 6 H 3.670499e+00 9.295854e-01 1.585318e+00 1.942344e+00 4.919154e-01 8.389139e-01 < Atom coordinates: 7 H 3.582686e+00 -1.918347e+00 -1.336296e-01 1.895876e+00 -1.015146e+00 -7.071374e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.449574e+00 6.287580e-02 -9.443948e-02 7.670816e-01 3.327244e-02 -4.997522e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.449574e+00 6.287601e-02 -9.443948e-02 7.670817e-01 3.327255e-02 -4.997522e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.289053e+00 -3.507720e+01 < Energy of MO: 1 occ -8.693719e-01 -2.365700e+01 < Energy of MO: 2 occ -5.575078e-01 -1.517068e+01 < Energy of MO: 3 occ -5.573137e-01 -1.516540e+01 < Energy of MO: 4 occ -5.073656e-01 -1.380623e+01 < Energy of MO: 5 occ -4.362905e-01 -1.187216e+01 < Energy of MO: 6 occ -4.361984e-01 -1.186966e+01 < Energy of MO: 7 unocc 1.366123e-01 3.717438e+00 < Energy of MO: 8 unocc 1.574074e-01 4.283308e+00 < Energy of MO: 9 unocc 1.639206e-01 4.460541e+00 < Energy of MO: 10 unocc 1.639993e-01 4.462683e+00 < Energy of MO: 11 unocc 1.845231e-01 5.021168e+00 < Energy of MO: 12 unocc 1.934971e-01 5.265366e+00 < Energy of MO: 13 unocc 1.935538e-01 5.266908e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.230266e+01 -3.347750e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.177788e+01 5.926111e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): 5.823329e-03 7.440883e-03 -1.095750e-03 9.512022e-03 1.480143e-02 1.891284e-02 -2.785119e-03 2.417715e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 1.178979e-02 1.865284e-02 -8.240114e-04 2.208182e-02 2.996665e-02 4.741081e-02 -2.094429e-03 5.612639e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -5.966456e-03 -1.121196e-02 -2.717383e-04 1.270356e-02 -1.516522e-02 -2.849797e-02 -6.906900e-04 3.228924e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.563046e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.557262e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.553559e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.512783e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.512259e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.557855e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.550521e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.516101e-02 < < < ====== Optimization Logs ====== < Energy difference: -2.357646e-06 [a.u.] < Max gradient: 5.626334e-04 [a.u.] < Rms gradient: 2.560687e-04 [a.u.] < < < < ========== START: GEDIIS step 19 < < GEDIIS coefficients contains negative value. < Taking RFO step. < Lowest eigenvalue of the augmented Hessian = -0.000003 < 2nd lowest eigenvalue of the augmented Hessian = 0.050991 < 3rd lowest eigenvalue of the augmented Hessian = 0.104926 < Calculated RFO step size = 0.003852 < Trust radius is 0.300000 < < actual energy change = -1.910524e-06 < expected energy change = -1.344828e-06 < actual/expected energy change = 1.420646 < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 2.215488e-02 1.010134e-01 -9.217895e-02 1.172386e-02 5.345400e-02 -4.877900e-02 < Atom coordinates: 1 C 2.875182e+00 2.537111e-02 -9.664206e-02 1.521481e+00 1.342581e-02 -5.114078e-02 < Atom coordinates: 2 H -7.002890e-01 2.039397e+00 -9.263334e-02 -3.705770e-01 1.079202e+00 -4.901945e-02 < Atom coordinates: 3 H -7.671576e-01 -8.433433e-01 -1.753617e+00 -4.059623e-01 -4.462780e-01 -9.279739e-01 < Atom coordinates: 4 H -7.613412e-01 -8.416019e-01 1.573907e+00 -4.028844e-01 -4.453565e-01 8.328757e-01 < Atom coordinates: 5 H 3.665788e+00 9.952152e-01 -1.745547e+00 1.939851e+00 5.266452e-01 -9.237035e-01 < Atom coordinates: 6 H 3.669608e+00 9.301426e-01 1.584674e+00 1.941873e+00 4.922103e-01 8.385735e-01 < Atom coordinates: 7 H 3.584423e+00 -1.918645e+00 -1.338541e-01 1.896795e+00 -1.015303e+00 -7.083255e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.448636e+00 6.258927e-02 -9.443084e-02 7.665849e-01 3.312081e-02 -4.997065e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.448636e+00 6.258944e-02 -9.443083e-02 7.665849e-01 3.312090e-02 -4.997064e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.289064e+00 -3.507750e+01 < Energy of MO: 1 occ -8.693095e-01 -2.365531e+01 < Energy of MO: 2 occ -5.575173e-01 -1.517094e+01 < Energy of MO: 3 occ -5.573560e-01 -1.516655e+01 < Energy of MO: 4 occ -5.073168e-01 -1.380490e+01 < Energy of MO: 5 occ -4.362864e-01 -1.187205e+01 < Energy of MO: 6 occ -4.362227e-01 -1.187032e+01 < Energy of MO: 7 unocc 1.366262e-01 3.717818e+00 < Energy of MO: 8 unocc 1.573867e-01 4.282745e+00 < Energy of MO: 9 unocc 1.639148e-01 4.460384e+00 < Energy of MO: 10 unocc 1.640266e-01 4.463427e+00 < Energy of MO: 11 unocc 1.844911e-01 5.020298e+00 < Energy of MO: 12 unocc 1.934883e-01 5.265126e+00 < Energy of MO: 13 unocc 1.935653e-01 5.267223e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.230266e+01 -3.347750e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.177799e+01 5.926140e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): 3.939622e-03 6.004209e-03 -8.185465e-04 7.227805e-03 1.001352e-02 1.526118e-02 -2.080538e-03 1.837125e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 4.459371e-03 1.555343e-02 -4.966441e-04 1.618771e-02 1.133459e-02 3.953290e-02 -1.262344e-03 4.114506e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -5.197486e-04 -9.549226e-03 -3.219024e-04 9.568776e-03 -1.321069e-03 -2.427172e-02 -8.181945e-04 2.432141e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.560898e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.560401e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.560422e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.520676e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.520666e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.548309e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.543158e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.519765e-02 < < < ====== Optimization Logs ====== < Energy difference: -1.910524e-06 [a.u.] < Max gradient: 5.194529e-04 [a.u.] < Rms gradient: 2.561507e-04 [a.u.] < < < < ========== START: GEDIIS step 20 < < GEDIIS history is not sufficient. < Taking RFO step. < Lowest eigenvalue of the augmented Hessian = -0.000002 < 2nd lowest eigenvalue of the augmented Hessian = 0.048445 < 3rd lowest eigenvalue of the augmented Hessian = 0.092153 < Calculated RFO step size = 0.003565 < Trust radius is 0.300000 < < actual energy change = -1.398184e-06 < expected energy change = -9.980795e-07 < actual/expected energy change = 1.400875 < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 2.142356e-02 1.005990e-01 -9.213304e-02 1.133686e-02 5.323469e-02 -4.875471e-02 < Atom coordinates: 1 C 2.874221e+00 2.478110e-02 -9.680904e-02 1.520972e+00 1.311359e-02 -5.122913e-02 < Atom coordinates: 2 H -6.984306e-01 2.040559e+00 -9.250460e-02 -3.695935e-01 1.079818e+00 -4.895133e-02 < Atom coordinates: 3 H -7.671726e-01 -8.435582e-01 -1.754268e+00 -4.059703e-01 -4.463918e-01 -9.283188e-01 < Atom coordinates: 4 H -7.614918e-01 -8.418999e-01 1.574417e+00 -4.029641e-01 -4.455142e-01 8.331458e-01 < Atom coordinates: 5 H 3.664876e+00 9.950860e-01 -1.744891e+00 1.939369e+00 5.265768e-01 -9.233564e-01 < Atom coordinates: 6 H 3.668912e+00 9.308522e-01 1.584407e+00 1.941504e+00 4.925857e-01 8.384318e-01 < Atom coordinates: 7 H 3.586030e+00 -1.918870e+00 -1.341088e-01 1.897645e+00 -1.015422e+00 -7.096734e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.448016e+00 6.222173e-02 -9.447513e-02 7.662573e-01 3.292632e-02 -4.999409e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.448016e+00 6.222186e-02 -9.447513e-02 7.662572e-01 3.292639e-02 -4.999409e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.289038e+00 -3.507679e+01 < Energy of MO: 1 occ -8.691891e-01 -2.365203e+01 < Energy of MO: 2 occ -5.575199e-01 -1.517101e+01 < Energy of MO: 3 occ -5.573755e-01 -1.516708e+01 < Energy of MO: 4 occ -5.073001e-01 -1.380445e+01 < Energy of MO: 5 occ -4.362521e-01 -1.187112e+01 < Energy of MO: 6 occ -4.362044e-01 -1.186982e+01 < Energy of MO: 7 unocc 1.366390e-01 3.718165e+00 < Energy of MO: 8 unocc 1.573508e-01 4.281768e+00 < Energy of MO: 9 unocc 1.638902e-01 4.459714e+00 < Energy of MO: 10 unocc 1.640105e-01 4.462990e+00 < Energy of MO: 11 unocc 1.844722e-01 5.019785e+00 < Energy of MO: 12 unocc 1.934758e-01 5.264787e+00 < Energy of MO: 13 unocc 1.935501e-01 5.266808e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.230266e+01 -3.347751e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.177749e+01 5.926004e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): 1.342936e-03 4.585280e-03 -2.330163e-04 4.783573e-03 3.413404e-03 1.165462e-02 -5.922685e-04 1.215863e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): -1.729974e-03 1.200172e-02 -1.681750e-04 1.212693e-02 -4.397157e-03 3.050533e-02 -4.274583e-04 3.082358e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: 3.072910e-03 -7.416438e-03 -6.484129e-05 8.028109e-03 7.810561e-03 -1.885071e-02 -1.648102e-04 2.040542e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.559568e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.562607e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.563689e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.527143e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.528729e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.540630e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.536706e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.524853e-02 < < < ====== Optimization Logs ====== < Energy difference: -1.398184e-06 [a.u.] < Max gradient: 5.096594e-04 [a.u.] < Rms gradient: 2.448385e-04 [a.u.] < < < < ========== START: GEDIIS step 21 < < GEDIIS coefficients contains negative value. < Taking RFO step. < Lowest eigenvalue of the augmented Hessian = -0.000001 < 2nd lowest eigenvalue of the augmented Hessian = 0.045247 < 3rd lowest eigenvalue of the augmented Hessian = 0.088212 < Calculated RFO step size = 0.002780 < Trust radius is 0.300000 < < actual energy change = -9.018689e-07 < expected energy change = -6.490187e-07 < actual/expected energy change = 1.389589 < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 2.131931e-02 1.001712e-01 -9.207329e-02 1.128169e-02 5.300832e-02 -4.872308e-02 < Atom coordinates: 1 C 2.873843e+00 2.420856e-02 -9.695338e-02 1.520772e+00 1.281062e-02 -5.130552e-02 < Atom coordinates: 2 H -6.969592e-01 2.041351e+00 -9.248592e-02 -3.688149e-01 1.080237e+00 -4.894144e-02 < Atom coordinates: 3 H -7.675594e-01 -8.436628e-01 -1.755051e+00 -4.061749e-01 -4.464471e-01 -9.287331e-01 < Atom coordinates: 4 H -7.617935e-01 -8.421220e-01 1.575012e+00 -4.031237e-01 -4.456318e-01 8.334606e-01 < Atom coordinates: 5 H 3.663984e+00 9.949967e-01 -1.744434e+00 1.938897e+00 5.265296e-01 -9.231145e-01 < Atom coordinates: 6 H 3.668374e+00 9.314557e-01 1.584379e+00 1.941220e+00 4.929051e-01 8.384171e-01 < Atom coordinates: 7 H 3.587161e+00 -1.918849e+00 -1.342838e-01 1.898244e+00 -1.015411e+00 -7.105991e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.447840e+00 6.185569e-02 -9.450608e-02 7.661638e-01 3.273262e-02 -5.001047e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.447840e+00 6.185579e-02 -9.450609e-02 7.661638e-01 3.273267e-02 -5.001047e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.289005e+00 -3.507589e+01 < Energy of MO: 1 occ -8.690759e-01 -2.364895e+01 < Energy of MO: 2 occ -5.575179e-01 -1.517096e+01 < Energy of MO: 3 occ -5.573832e-01 -1.516729e+01 < Energy of MO: 4 occ -5.073001e-01 -1.380445e+01 < Energy of MO: 5 occ -4.362195e-01 -1.187023e+01 < Energy of MO: 6 occ -4.361694e-01 -1.186887e+01 < Energy of MO: 7 unocc 1.366485e-01 3.718425e+00 < Energy of MO: 8 unocc 1.573178e-01 4.280869e+00 < Energy of MO: 9 unocc 1.638674e-01 4.459095e+00 < Energy of MO: 10 unocc 1.639790e-01 4.462131e+00 < Energy of MO: 11 unocc 1.844632e-01 5.019539e+00 < Energy of MO: 12 unocc 1.934645e-01 5.264480e+00 < Energy of MO: 13 unocc 1.935288e-01 5.266228e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.230266e+01 -3.347751e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.177689e+01 5.925840e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -1.217013e-03 3.395702e-03 2.960724e-04 3.619333e-03 -3.093339e-03 8.631015e-03 7.525412e-04 9.199429e-03 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): -5.315047e-03 8.688082e-03 1.813112e-04 1.018653e-02 -1.350950e-02 2.208291e-02 4.608472e-04 2.589158e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: 4.098034e-03 -5.292380e-03 1.147612e-04 6.694501e-03 1.041617e-02 -1.345189e-02 2.916940e-04 1.701573e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.559338e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.563453e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.562820e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.530930e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.534584e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.536019e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.533061e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.530496e-02 < < < ====== Optimization Logs ====== < Energy difference: -9.018689e-07 [a.u.] < Max gradient: 4.356745e-04 [a.u.] < Rms gradient: 1.974443e-04 [a.u.] < < < Geometry otimization met convergence criterion(^^b < < < ********** DONE: Geometry optimization ********** > Error in pm3::Pm3Pddg::DoSCF: SCF did not met convergence criterion. maxIterationsSCF=50 > > key value pairs: > backtrace: > ../src/molds(+0x2a18f) [0x556effe6018f] > ../src/molds(+0x2a302) [0x556effe60302] > ../src/molds(+0x1edc5) [0x556effe54dc5] > ../src/molds(+0xe645d) [0x556efff1c45d] > ../src/molds(+0xf04c3) [0x556efff264c3] > ../src/molds(+0xe6900) [0x556efff1c900] > ../src/molds(+0xf332a) [0x556efff2932a] > ../src/molds(+0xf36a0) [0x556efff296a0] > ../src/molds(+0x29292) [0x556effe5f292] > /lib/x86_64-linux-gnu/libc.so.6(__libc_start_main+0xea) [0x7f7c19dded0a] > ../src/molds(+0x2939a) [0x556effe5f39a] < Current Heap(Leaked): 0.010752[MB]. > Current Heap(Leaked): 0.000000[MB]. < >>>>> The MolDS finished normally! <<<<< > >>>>> The MolDS finished abnormally.............. <<<<< --------------------------------------------------- --------- Test of PM3/HF-MC --------------------- --------------------------------------------------- >>> C2H6 <<< MPI processes: 1 MKL_NUM_THREADS:1 OMP_NUM_THREADS:1 command: ../src/molds < c2h6_pm3_MC.in > temp.dat command: diff c2h6_pm3_MC.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < Energy of MO: 0 occ -1.267346e+00 -3.448652e+01 < Energy of MO: 1 occ -8.274441e-01 -2.251608e+01 < Energy of MO: 2 occ -5.676823e-01 -1.544755e+01 < Energy of MO: 3 occ -5.623206e-01 -1.530165e+01 < Energy of MO: 4 occ -4.990213e-01 -1.357917e+01 < Energy of MO: 5 occ -4.428108e-01 -1.204959e+01 < Energy of MO: 6 occ -4.364713e-01 -1.187708e+01 < Energy of MO: 7 unocc 1.458240e-01 3.968104e+00 < Energy of MO: 8 unocc 1.466731e-01 3.991211e+00 < Energy of MO: 9 unocc 1.509548e-01 4.107723e+00 < Energy of MO: 10 unocc 1.540652e-01 4.192360e+00 < Energy of MO: 11 unocc 1.736394e-01 4.725006e+00 < Energy of MO: 12 unocc 1.783150e-01 4.852237e+00 < Energy of MO: 13 unocc 1.840269e-01 5.007667e+00 > Energy of MO: 0 occ -3.510045e+00 -9.551394e+01 > Energy of MO: 1 occ -3.065410e+00 -8.341473e+01 > Energy of MO: 2 occ -2.785450e+00 -7.579655e+01 > Energy of MO: 3 occ -2.783610e+00 -7.574649e+01 > Energy of MO: 4 occ -2.689211e+00 -7.317775e+01 > Energy of MO: 5 occ -2.630753e+00 -7.158701e+01 > Energy of MO: 6 occ -2.562924e+00 -6.974127e+01 > Energy of MO: 7 unocc -2.502274e+00 -6.809087e+01 > Energy of MO: 8 unocc -2.483355e+00 -6.757607e+01 > Energy of MO: 9 unocc -2.481353e+00 -6.752159e+01 > Energy of MO: 10 unocc -2.419834e+00 -6.584756e+01 > Energy of MO: 11 unocc -2.080647e+00 -5.661773e+01 > Energy of MO: 12 unocc -2.024323e+00 -5.508507e+01 > Energy of MO: 13 unocc -2.005299e+00 -5.456740e+01 < Electronic energy(SCF): -1.212596e+01 -3.299667e+02 > Electronic energy(SCF): 4.144028e+00 1.127656e+02 < Total Dipole moment(SCF): -1.756247e-02 -3.270272e-02 -1.363573e-02 3.954543e-02 -4.463936e-02 -8.312204e-02 -3.465858e-02 1.005145e-01 > Total Dipole moment(SCF): 6.569508e+00 -1.642166e-01 -1.821230e-02 6.571585e+00 1.669803e+01 -4.173971e-01 -4.629105e-02 1.670331e+01 < Electronic Dipole moment(SCF): 1.012444e-02 -2.136713e-02 5.086683e-04 2.364989e-02 2.573377e-02 -5.430985e-02 1.292906e-03 6.011205e-02 > Electronic Dipole moment(SCF): 6.597195e+00 -1.528810e-01 -4.067894e-03 6.598967e+00 1.676840e+01 -3.885849e-01 -1.033956e-02 1.677291e+01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.174044e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.159704e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 4.160154e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 3.677095e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 3.744781e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 3.752872e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 3.744436e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 4.258139e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -6.642274e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.524534e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < (inc. core rep.): -1.212596e+01 -3.299667e+02 > (inc. core rep.): 4.144028e+00 1.127656e+02 < Energy of MO: 0 occ -1.270923e+00 -3.458385e+01 < Energy of MO: 1 occ -8.305417e-01 -2.260037e+01 < Energy of MO: 2 occ -5.669559e-01 -1.542778e+01 < Energy of MO: 3 occ -5.648142e-01 -1.536950e+01 < Energy of MO: 4 occ -4.996473e-01 -1.359620e+01 < Energy of MO: 5 occ -4.425299e-01 -1.204195e+01 < Energy of MO: 6 occ -4.384160e-01 -1.193000e+01 < Energy of MO: 7 unocc 1.457715e-01 3.966677e+00 < Energy of MO: 8 unocc 1.483982e-01 4.038153e+00 < Energy of MO: 9 unocc 1.508288e-01 4.104294e+00 < Energy of MO: 10 unocc 1.560210e-01 4.245581e+00 < Energy of MO: 11 unocc 1.738398e-01 4.730459e+00 < Energy of MO: 12 unocc 1.808359e-01 4.920834e+00 < Energy of MO: 13 unocc 1.839963e-01 5.006834e+00 > Energy of MO: 0 occ -3.536667e+00 -9.623838e+01 > Energy of MO: 1 occ -3.087485e+00 -8.401543e+01 > Energy of MO: 2 occ -2.807666e+00 -7.640108e+01 > Energy of MO: 3 occ -2.801162e+00 -7.622410e+01 > Energy of MO: 4 occ -2.710865e+00 -7.376698e+01 > Energy of MO: 5 occ -2.652649e+00 -7.218283e+01 > Energy of MO: 6 occ -2.580907e+00 -7.023061e+01 > Energy of MO: 7 unocc -2.518803e+00 -6.854067e+01 > Energy of MO: 8 unocc -2.504984e+00 -6.816463e+01 > Energy of MO: 9 unocc -2.498964e+00 -6.800083e+01 > Energy of MO: 10 unocc -2.441798e+00 -6.644523e+01 > Energy of MO: 11 unocc -2.103187e+00 -5.723110e+01 > Energy of MO: 12 unocc -2.047859e+00 -5.572552e+01 > Energy of MO: 13 unocc -2.027243e+00 -5.516454e+01 < Electronic energy(SCF): -1.212575e+01 -3.299611e+02 > Electronic energy(SCF): 4.324247e+00 1.176697e+02 < Total Dipole moment(SCF): -9.516280e-02 -3.236123e-02 3.185552e-02 1.054418e-01 -2.418798e-01 -8.225406e-02 8.096867e-02 2.680065e-01 > Total Dipole moment(SCF): 6.398106e+00 -2.343986e-01 4.336919e-02 6.402545e+00 1.626237e+01 -5.957819e-01 1.102335e-01 1.627365e+01 < Electronic Dipole moment(SCF): -6.560722e-02 2.512578e-02 2.717331e-02 7.532597e-02 -1.667570e-01 6.386337e-02 6.906768e-02 1.914596e-01 > Electronic Dipole moment(SCF): 6.427661e+00 -1.769116e-01 3.868698e-02 6.430212e+00 1.633749e+01 -4.496645e-01 9.833252e-02 1.634397e+01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.169490e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.140277e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 4.161543e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 3.663331e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 3.767790e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 3.616478e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 3.876352e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 4.012179e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -5.829581e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.504221e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Core repulsion: 2.190779e+01 5.961461e+02 > Core repulsion: 2.185489e+01 5.947066e+02 < (inc. core rep.): -1.212575e+01 -3.299611e+02 > (inc. core rep.): 4.144028e+00 1.127656e+02 < Atom coordinates: 0 C 1.179654e-04 4.070798e-02 -1.188489e-03 6.242460e-05 2.154173e-02 -6.289213e-04 < Atom coordinates: 1 C 2.822991e+00 -2.543244e-02 2.590963e-03 1.493862e+00 -1.345827e-02 1.371079e-03 < Atom coordinates: 2 H -6.612862e-01 1.970307e+00 7.012371e-04 -3.499376e-01 1.042642e+00 3.710787e-04 < Atom coordinates: 3 H -6.954902e-01 -9.806890e-01 -1.739737e+00 -3.680376e-01 -5.189583e-01 -9.206289e-01 < Atom coordinates: 4 H -6.990807e-01 -9.812559e-01 1.702589e+00 -3.699376e-01 -5.192583e-01 9.009711e-01 < Atom coordinates: 5 H 3.496182e+00 8.986313e-01 -1.667799e+00 1.850100e+00 4.755352e-01 -8.825614e-01 < Atom coordinates: 6 H 3.458317e+00 9.931300e-01 1.718462e+00 1.830062e+00 5.255417e-01 9.093711e-01 < Atom coordinates: 7 H 3.515009e+00 -1.962591e+00 -1.188489e-03 1.860062e+00 -1.038558e+00 -6.289213e-04 > Atom coordinates: 0 C 0.000000e+00 3.779452e-02 0.000000e+00 0.000000e+00 2.000000e-02 0.000000e+00 > Atom coordinates: 1 C 2.822873e+00 -2.834589e-02 3.779452e-03 1.493800e+00 -1.500000e-02 2.000000e-03 > Atom coordinates: 2 H -6.614042e-01 1.967394e+00 1.889726e-03 -3.500000e-01 1.041100e+00 1.000000e-03 > Atom coordinates: 3 H -6.956082e-01 -9.836025e-01 -1.738548e+00 -3.681000e-01 -5.205000e-01 -9.200000e-01 > Atom coordinates: 4 H -6.991987e-01 -9.841694e-01 1.703777e+00 -3.700000e-01 -5.208000e-01 9.016000e-01 > Atom coordinates: 5 H 3.499584e+00 9.826576e-01 -1.702076e+00 1.851900e+00 5.200000e-01 -9.007000e-01 > Atom coordinates: 6 H 3.458199e+00 9.902165e-01 1.719651e+00 1.830000e+00 5.240000e-01 9.100000e-01 > Atom coordinates: 7 H 3.514891e+00 -1.965504e+00 0.000000e+00 1.860000e+00 -1.040100e+00 0.000000e+00 < Energy of MO: 0 occ -1.269825e+00 -3.455397e+01 < Energy of MO: 1 occ -8.285863e-01 -2.254716e+01 < Energy of MO: 2 occ -5.663729e-01 -1.541191e+01 < Energy of MO: 3 occ -5.653717e-01 -1.538467e+01 < Energy of MO: 4 occ -4.989722e-01 -1.357783e+01 < Energy of MO: 5 occ -4.421119e-01 -1.203057e+01 < Energy of MO: 6 occ -4.378590e-01 -1.191485e+01 < Energy of MO: 7 unocc 1.453597e-01 3.955471e+00 < Energy of MO: 8 unocc 1.478249e-01 4.022552e+00 < Energy of MO: 9 unocc 1.508733e-01 4.105504e+00 < Energy of MO: 10 unocc 1.548085e-01 4.212587e+00 < Energy of MO: 11 unocc 1.732411e-01 4.714168e+00 < Energy of MO: 12 unocc 1.806441e-01 4.915616e+00 < Energy of MO: 13 unocc 1.839025e-01 5.004282e+00 > Energy of MO: 0 occ -3.497052e+00 -9.516038e+01 > Energy of MO: 1 occ -3.053191e+00 -8.308223e+01 > Energy of MO: 2 occ -2.775556e+00 -7.552733e+01 > Energy of MO: 3 occ -2.773839e+00 -7.548061e+01 > Energy of MO: 4 occ -2.677510e+00 -7.285934e+01 > Energy of MO: 5 occ -2.619512e+00 -7.128112e+01 > Energy of MO: 6 occ -2.554169e+00 -6.950303e+01 > Energy of MO: 7 unocc -2.493863e+00 -6.786200e+01 > Energy of MO: 8 unocc -2.472863e+00 -6.729057e+01 > Energy of MO: 9 unocc -2.471504e+00 -6.725360e+01 > Energy of MO: 10 unocc -2.408741e+00 -6.554570e+01 > Energy of MO: 11 unocc -2.069090e+00 -5.630326e+01 > Energy of MO: 12 unocc -2.012355e+00 -5.475940e+01 > Energy of MO: 13 unocc -1.993471e+00 -5.424554e+01 < Electronic energy(SCF): -1.212493e+01 -3.299388e+02 > Electronic energy(SCF): 4.050411e+00 1.102182e+02 < Core repulsion energy: 2.189056e+01 5.956771e+02 > Core repulsion energy: 2.183771e+01 5.942391e+02 < Total Dipole moment(SCF): -4.878641e-02 -1.636788e-02 3.994702e-02 6.514434e-02 -1.240027e-01 -4.160300e-02 1.015352e-01 1.655804e-01 > Total Dipole moment(SCF): 6.641369e+00 -1.593613e-01 3.157908e-02 6.643356e+00 1.688068e+01 -4.050561e-01 8.026604e-02 1.688573e+01 < Electronic Dipole moment(SCF): -1.765373e-03 4.285062e-02 7.698524e-03 4.357246e-02 -4.487132e-03 1.089154e-01 1.956770e-02 1.107502e-01 > Electronic Dipole moment(SCF): 6.686521e+00 -1.462942e-01 1.815720e-02 6.688146e+00 1.699545e+01 -3.718429e-01 4.615101e-02 1.699958e+01 < Core Dipole moment: -4.702103e-02 -5.921850e-02 3.224849e-02 8.220568e-02 -1.195156e-01 -1.505184e-01 8.196751e-02 2.089460e-01 > Core Dipole moment: -4.515237e-02 -1.306707e-02 1.342188e-02 4.888386e-02 -1.147659e-01 -3.321319e-02 3.411503e-02 1.242504e-01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.182050e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.149962e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 4.175410e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 3.624554e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 3.772826e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 3.790192e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 3.956620e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 4.000514e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -7.102100e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.536237e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Core repulsion: 2.190779e+01 5.961461e+02 > Core repulsion: 2.183771e+01 5.942391e+02 < (inc. core rep.): -1.212575e+01 -3.299611e+02 > (inc. core rep.): 4.050411e+00 1.102182e+02 < Atom coordinates: 0 C 1.179654e-04 4.070798e-02 -1.188489e-03 6.242460e-05 2.154173e-02 -6.289213e-04 < Atom coordinates: 1 C 2.822991e+00 -2.543244e-02 2.590963e-03 1.493862e+00 -1.345827e-02 1.371079e-03 < Atom coordinates: 2 H -6.612862e-01 1.970307e+00 7.012371e-04 -3.499376e-01 1.042642e+00 3.710787e-04 < Atom coordinates: 3 H -6.954902e-01 -9.806890e-01 -1.739737e+00 -3.680376e-01 -5.189583e-01 -9.206289e-01 < Atom coordinates: 4 H -6.990807e-01 -9.812559e-01 1.702589e+00 -3.699376e-01 -5.192583e-01 9.009711e-01 < Atom coordinates: 5 H 3.496182e+00 8.986313e-01 -1.667799e+00 1.850100e+00 4.755352e-01 -8.825614e-01 < Atom coordinates: 6 H 3.458317e+00 9.931300e-01 1.718462e+00 1.830062e+00 5.255417e-01 9.093711e-01 < Atom coordinates: 7 H 3.515009e+00 -1.962591e+00 -1.188489e-03 1.860062e+00 -1.038558e+00 -6.289213e-04 > Atom coordinates: 0 C 1.102562e-03 3.790383e-02 -1.740208e-03 5.834506e-04 2.005784e-02 -9.208787e-04 > Atom coordinates: 1 C 2.823976e+00 -2.823659e-02 2.039244e-03 1.494383e+00 -1.494216e-02 1.079121e-03 > Atom coordinates: 2 H -6.603016e-01 1.967503e+00 1.495177e-04 -3.494165e-01 1.041158e+00 7.912134e-05 > Atom coordinates: 3 H -6.945056e-01 -9.834932e-01 -1.740288e+00 -3.675165e-01 -5.204422e-01 -9.209209e-01 > Atom coordinates: 4 H -6.980961e-01 -9.840601e-01 1.702037e+00 -3.694165e-01 -5.207422e-01 9.006791e-01 > Atom coordinates: 5 H 3.500686e+00 9.827669e-01 -1.703817e+00 1.852483e+00 5.200578e-01 -9.016209e-01 > Atom coordinates: 6 H 3.426400e+00 9.870640e-01 1.769840e+00 1.813173e+00 5.223318e-01 9.365589e-01 > Atom coordinates: 7 H 3.515993e+00 -1.965395e+00 -1.740208e-03 1.860583e+00 -1.040042e+00 -9.208787e-04 < Energy of MO: 0 occ -1.267163e+00 -3.448155e+01 < Energy of MO: 1 occ -8.273984e-01 -2.251484e+01 < Energy of MO: 2 occ -5.672060e-01 -1.543458e+01 < Energy of MO: 3 occ -5.623284e-01 -1.530186e+01 < Energy of MO: 4 occ -4.992229e-01 -1.358466e+01 < Energy of MO: 5 occ -4.426537e-01 -1.204532e+01 < Energy of MO: 6 occ -4.357286e-01 -1.185687e+01 < Energy of MO: 7 unocc 1.407026e-01 3.828743e+00 < Energy of MO: 8 unocc 1.478798e-01 4.024046e+00 < Energy of MO: 9 unocc 1.506241e-01 4.098724e+00 < Energy of MO: 10 unocc 1.551403e-01 4.221617e+00 < Energy of MO: 11 unocc 1.738838e-01 4.731657e+00 < Energy of MO: 12 unocc 1.793866e-01 4.881397e+00 < Energy of MO: 13 unocc 1.842203e-01 5.012930e+00 > Energy of MO: 0 occ -3.480780e+00 -9.471759e+01 > Energy of MO: 1 occ -3.039041e+00 -8.269716e+01 > Energy of MO: 2 occ -2.761135e+00 -7.513492e+01 > Energy of MO: 3 occ -2.760091e+00 -7.510651e+01 > Energy of MO: 4 occ -2.662147e+00 -7.244129e+01 > Energy of MO: 5 occ -2.604947e+00 -7.088479e+01 > Energy of MO: 6 occ -2.544835e+00 -6.924904e+01 > Energy of MO: 7 unocc -2.482971e+00 -6.756561e+01 > Energy of MO: 8 unocc -2.459719e+00 -6.693290e+01 > Energy of MO: 9 unocc -2.458182e+00 -6.689106e+01 > Energy of MO: 10 unocc -2.391543e+00 -6.507772e+01 > Energy of MO: 11 unocc -2.054372e+00 -5.590276e+01 > Energy of MO: 12 unocc -1.995016e+00 -5.428758e+01 > Energy of MO: 13 unocc -1.975366e+00 -5.375288e+01 < Electronic energy(SCF): -1.212315e+01 -3.298903e+02 > Electronic energy(SCF): 3.921177e+00 1.067015e+02 < Core repulsion energy: 2.184911e+01 5.945493e+02 > Core repulsion energy: 2.187415e+01 5.952307e+02 < Total Dipole moment(SCF): -1.820808e-01 -4.350650e-02 -1.929087e-02 1.881977e-01 -4.628033e-01 -1.105825e-01 -4.903251e-02 4.783509e-01 > Total Dipole moment(SCF): 6.735856e+00 -1.812527e-01 -3.278114e-02 6.738374e+00 1.712084e+01 -4.606985e-01 -8.332137e-02 1.712724e+01 < Electronic Dipole moment(SCF): -1.464263e-01 5.775406e-02 5.722077e-04 1.574056e-01 -3.721785e-01 1.467962e-01 1.454407e-03 4.000851e-01 > Electronic Dipole moment(SCF): 6.790892e+00 -1.620867e-01 -2.429472e-03 6.792827e+00 1.726073e+01 -4.119833e-01 -6.175103e-03 1.726565e+01 < Core Dipole moment: -3.565454e-02 -1.012606e-01 -1.986308e-02 1.091764e-01 -9.062481e-02 -2.573787e-01 -5.048692e-02 2.774988e-01 > Core Dipole moment: -5.503578e-02 -1.916603e-02 -3.035167e-02 6.570766e-02 -1.398870e-01 -4.871520e-02 -7.714626e-02 1.670123e-01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.178326e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.143991e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 4.343771e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 3.702581e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 3.668460e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 3.632136e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 3.860356e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 4.015868e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -7.751333e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.540692e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Core repulsion: 2.190779e+01 5.961461e+02 > Core repulsion: 2.187415e+01 5.952307e+02 < (inc. core rep.): -1.212575e+01 -3.299611e+02 > (inc. core rep.): 3.921177e+00 1.067015e+02 < Atom coordinates: 0 C 1.179654e-04 4.070798e-02 -1.188489e-03 6.242460e-05 2.154173e-02 -6.289213e-04 < Atom coordinates: 1 C 2.822991e+00 -2.543244e-02 2.590963e-03 1.493862e+00 -1.345827e-02 1.371079e-03 < Atom coordinates: 2 H -6.612862e-01 1.970307e+00 7.012371e-04 -3.499376e-01 1.042642e+00 3.710787e-04 < Atom coordinates: 3 H -6.954902e-01 -9.806890e-01 -1.739737e+00 -3.680376e-01 -5.189583e-01 -9.206289e-01 < Atom coordinates: 4 H -6.990807e-01 -9.812559e-01 1.702589e+00 -3.699376e-01 -5.192583e-01 9.009711e-01 < Atom coordinates: 5 H 3.496182e+00 8.986313e-01 -1.667799e+00 1.850100e+00 4.755352e-01 -8.825614e-01 < Atom coordinates: 6 H 3.458317e+00 9.931300e-01 1.718462e+00 1.830062e+00 5.255417e-01 9.093711e-01 < Atom coordinates: 7 H 3.515009e+00 -1.962591e+00 -1.188489e-03 1.860062e+00 -1.038558e+00 -6.289213e-04 > Atom coordinates: 0 C 1.726483e-03 3.828884e-02 1.023135e-03 9.136155e-04 2.026158e-02 5.414196e-04 > Atom coordinates: 1 C 2.824599e+00 -2.785157e-02 4.802587e-03 1.494714e+00 -1.473842e-02 2.541420e-03 > Atom coordinates: 2 H -6.596777e-01 1.967888e+00 2.912861e-03 -3.490864e-01 1.041362e+00 1.541420e-03 > Atom coordinates: 3 H -6.938817e-01 -9.831081e-01 -1.737525e+00 -3.671864e-01 -5.202384e-01 -9.194586e-01 > Atom coordinates: 4 H -7.160905e-01 -9.951642e-01 1.622340e+00 -3.789388e-01 -5.266182e-01 8.585053e-01 > Atom coordinates: 5 H 3.501310e+00 9.831519e-01 -1.701053e+00 1.852814e+00 5.202616e-01 -9.001586e-01 > Atom coordinates: 6 H 3.427024e+00 9.874491e-01 1.772603e+00 1.813503e+00 5.225355e-01 9.380212e-01 > Atom coordinates: 7 H 3.516617e+00 -1.965010e+00 1.023135e-03 1.860914e+00 -1.039838e+00 5.414196e-04 < Energy of MO: 0 occ -1.265566e+00 -3.443808e+01 < Energy of MO: 1 occ -8.269457e-01 -2.250252e+01 < Energy of MO: 2 occ -5.664344e-01 -1.541359e+01 < Energy of MO: 3 occ -5.618235e-01 -1.528812e+01 < Energy of MO: 4 occ -4.993953e-01 -1.358935e+01 < Energy of MO: 5 occ -4.415345e-01 -1.201486e+01 < Energy of MO: 6 occ -4.361762e-01 -1.186905e+01 < Energy of MO: 7 unocc 1.409821e-01 3.836348e+00 < Energy of MO: 8 unocc 1.461115e-01 3.975928e+00 < Energy of MO: 9 unocc 1.499630e-01 4.080732e+00 < Energy of MO: 10 unocc 1.560123e-01 4.245345e+00 < Energy of MO: 11 unocc 1.730921e-01 4.710112e+00 < Energy of MO: 12 unocc 1.800516e-01 4.899494e+00 < Energy of MO: 13 unocc 1.834913e-01 4.993092e+00 > Energy of MO: 0 occ -3.496415e+00 -9.514305e+01 > Energy of MO: 1 occ -3.052460e+00 -8.306234e+01 > Energy of MO: 2 occ -2.773687e+00 -7.547646e+01 > Energy of MO: 3 occ -2.772786e+00 -7.545194e+01 > Energy of MO: 4 occ -2.675349e+00 -7.280052e+01 > Energy of MO: 5 occ -2.619952e+00 -7.129309e+01 > Energy of MO: 6 occ -2.554245e+00 -6.950510e+01 > Energy of MO: 7 unocc -2.493923e+00 -6.786364e+01 > Energy of MO: 8 unocc -2.471759e+00 -6.726052e+01 > Energy of MO: 9 unocc -2.469238e+00 -6.719193e+01 > Energy of MO: 10 unocc -2.403915e+00 -6.541438e+01 > Energy of MO: 11 unocc -2.066936e+00 -5.624463e+01 > Energy of MO: 12 unocc -2.005169e+00 -5.456386e+01 > Energy of MO: 13 unocc -2.003906e+00 -5.452950e+01 < Electronic energy(SCF): -1.212305e+01 -3.298876e+02 > Electronic energy(SCF): 4.041563e+00 1.099774e+02 < Core repulsion energy: 2.182517e+01 5.938980e+02 > Core repulsion energy: 2.190796e+01 5.961506e+02 < Total Dipole moment(SCF): -1.988183e-01 -6.746960e-02 8.942222e-02 2.282043e-01 -5.053459e-01 -1.714907e-01 2.272886e-01 5.800376e-01 > Total Dipole moment(SCF): 6.746283e+00 -1.613276e-01 -1.333200e-02 6.748225e+00 1.714734e+01 -4.100538e-01 -3.388656e-02 1.715228e+01 < Electronic Dipole moment(SCF): -1.442042e-01 1.273799e-02 3.881308e-02 1.498785e-01 -3.665306e-01 3.237675e-02 9.865304e-02 3.809532e-01 > Electronic Dipole moment(SCF): 6.756124e+00 -1.421992e-01 4.207824e-02 6.757752e+00 1.717236e+01 -3.614343e-01 1.069522e-01 1.717649e+01 < Core Dipole moment: -5.461415e-02 -8.020759e-02 5.060913e-02 1.094406e-01 -1.388153e-01 -2.038674e-01 1.286356e-01 2.781703e-01 > Core Dipole moment: -9.840996e-03 -1.912840e-02 -5.541024e-02 5.943934e-02 -2.501332e-02 -4.861954e-02 -1.408388e-01 1.510798e-01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.180522e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.135101e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 4.140258e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 3.684584e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 3.809304e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 3.623675e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 3.881105e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 4.017307e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -7.419312e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.545003e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Core repulsion: 2.190779e+01 5.961461e+02 > Core repulsion: 2.187415e+01 5.952307e+02 < (inc. core rep.): -1.212575e+01 -3.299611e+02 > (inc. core rep.): 3.921177e+00 1.067015e+02 < Atom coordinates: 0 C 1.179654e-04 4.070798e-02 -1.188489e-03 6.242460e-05 2.154173e-02 -6.289213e-04 < Atom coordinates: 1 C 2.822991e+00 -2.543244e-02 2.590963e-03 1.493862e+00 -1.345827e-02 1.371079e-03 < Atom coordinates: 2 H -6.612862e-01 1.970307e+00 7.012371e-04 -3.499376e-01 1.042642e+00 3.710787e-04 < Atom coordinates: 3 H -6.954902e-01 -9.806890e-01 -1.739737e+00 -3.680376e-01 -5.189583e-01 -9.206289e-01 < Atom coordinates: 4 H -6.990807e-01 -9.812559e-01 1.702589e+00 -3.699376e-01 -5.192583e-01 9.009711e-01 < Atom coordinates: 5 H 3.496182e+00 8.986313e-01 -1.667799e+00 1.850100e+00 4.755352e-01 -8.825614e-01 < Atom coordinates: 6 H 3.458317e+00 9.931300e-01 1.718462e+00 1.830062e+00 5.255417e-01 9.093711e-01 < Atom coordinates: 7 H 3.515009e+00 -1.962591e+00 -1.188489e-03 1.860062e+00 -1.038558e+00 -6.289213e-04 > Atom coordinates: 0 C 1.726483e-03 3.828884e-02 1.023135e-03 9.136155e-04 2.026158e-02 5.414196e-04 > Atom coordinates: 1 C 2.824599e+00 -2.785157e-02 4.802587e-03 1.494714e+00 -1.473842e-02 2.541420e-03 > Atom coordinates: 2 H -6.596777e-01 1.967888e+00 2.912861e-03 -3.490864e-01 1.041362e+00 1.541420e-03 > Atom coordinates: 3 H -6.938817e-01 -9.831081e-01 -1.737525e+00 -3.671864e-01 -5.202384e-01 -9.194586e-01 > Atom coordinates: 4 H -7.160905e-01 -9.951642e-01 1.622340e+00 -3.789388e-01 -5.266182e-01 8.585053e-01 > Atom coordinates: 5 H 3.501310e+00 9.831519e-01 -1.701053e+00 1.852814e+00 5.202616e-01 -9.001586e-01 > Atom coordinates: 6 H 3.427024e+00 9.874491e-01 1.772603e+00 1.813503e+00 5.225355e-01 9.380212e-01 > Atom coordinates: 7 H 3.516617e+00 -1.965010e+00 1.023135e-03 1.860914e+00 -1.039838e+00 5.414196e-04 < Energy of MO: 0 occ -1.269293e+00 -3.453949e+01 < Energy of MO: 1 occ -8.297112e-01 -2.257777e+01 < Energy of MO: 2 occ -5.666672e-01 -1.541992e+01 < Energy of MO: 3 occ -5.640918e-01 -1.534984e+01 < Energy of MO: 4 occ -4.996845e-01 -1.359722e+01 < Energy of MO: 5 occ -4.420741e-01 -1.202954e+01 < Energy of MO: 6 occ -4.381067e-01 -1.192159e+01 < Energy of MO: 7 unocc 1.457831e-01 3.966993e+00 < Energy of MO: 8 unocc 1.480118e-01 4.027638e+00 < Energy of MO: 9 unocc 1.506276e-01 4.098819e+00 < Energy of MO: 10 unocc 1.551598e-01 4.222148e+00 < Energy of MO: 11 unocc 1.739130e-01 4.732453e+00 < Energy of MO: 12 unocc 1.802438e-01 4.904722e+00 < Energy of MO: 13 unocc 1.836537e-01 4.997511e+00 > Energy of MO: 0 occ -3.485948e+00 -9.485823e+01 > Energy of MO: 1 occ -3.045338e+00 -8.286852e+01 > Energy of MO: 2 occ -2.765654e+00 -7.525787e+01 > Energy of MO: 3 occ -2.763433e+00 -7.519745e+01 > Energy of MO: 4 occ -2.667620e+00 -7.259021e+01 > Energy of MO: 5 occ -2.609859e+00 -7.101845e+01 > Energy of MO: 6 occ -2.548502e+00 -6.934884e+01 > Energy of MO: 7 unocc -2.486641e+00 -6.766548e+01 > Energy of MO: 8 unocc -2.464155e+00 -6.705359e+01 > Energy of MO: 9 unocc -2.462701e+00 -6.701405e+01 > Energy of MO: 10 unocc -2.396532e+00 -6.521347e+01 > Energy of MO: 11 unocc -2.059383e+00 -5.603910e+01 > Energy of MO: 12 unocc -2.000129e+00 -5.442671e+01 > Energy of MO: 13 unocc -1.981529e+00 -5.392059e+01 < Electronic energy(SCF): -1.212612e+01 -3.299710e+02 > Electronic energy(SCF): 3.964267e+00 1.078741e+02 < Core repulsion energy: 2.188459e+01 5.955148e+02 > Core repulsion energy: 2.187367e+01 5.952177e+02 < Total Dipole moment(SCF): -7.120117e-02 -2.112740e-02 1.872389e-02 7.659345e-02 -1.809753e-01 -5.370052e-02 4.759138e-02 1.946812e-01 > Total Dipole moment(SCF): 6.715396e+00 -1.588733e-01 -1.558894e-02 6.717293e+00 1.706884e+01 -4.038156e-01 -3.962314e-02 1.707366e+01 < Electronic Dipole moment(SCF): -5.042263e-02 3.509052e-02 2.732469e-02 6.723411e-02 -1.281616e-01 8.919123e-02 6.945246e-02 1.708921e-01 > Electronic Dipole moment(SCF): 6.749046e+00 -1.523063e-01 5.985690e-03 6.750767e+00 1.715437e+01 -3.871240e-01 1.521411e-02 1.715874e+01 < Core Dipole moment: -2.077854e-02 -5.621793e-02 -8.600808e-03 6.054896e-02 -5.281379e-02 -1.428917e-01 -2.186108e-02 1.539001e-01 > Core Dipole moment: -3.365013e-02 -6.566979e-03 -2.157463e-02 4.050829e-02 -8.553012e-02 -1.669160e-02 -5.483725e-02 1.029618e-01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.165800e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.148723e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 4.161294e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 3.660298e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 3.771632e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 3.671011e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 3.903540e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 3.977455e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -7.514964e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.534711e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Core repulsion: 2.188459e+01 5.955148e+02 > Core repulsion: 2.187415e+01 5.952307e+02 < (inc. core rep.): -1.212612e+01 -3.299710e+02 > (inc. core rep.): 3.921177e+00 1.067015e+02 < Atom coordinates: 0 C -4.361129e-04 4.062786e-02 -3.499568e-04 -2.307810e-04 2.149934e-02 -1.851892e-04 < Atom coordinates: 1 C 2.822437e+00 -2.551255e-02 3.429496e-03 1.493569e+00 -1.350066e-02 1.814811e-03 < Atom coordinates: 2 H -6.618403e-01 1.970227e+00 1.539769e-03 -3.502308e-01 1.042599e+00 8.148108e-04 < Atom coordinates: 3 H -6.960443e-01 -9.807691e-01 -1.738898e+00 -3.683308e-01 -5.190007e-01 -9.201852e-01 < Atom coordinates: 4 H -6.996348e-01 -9.813360e-01 1.703427e+00 -3.702308e-01 -5.193007e-01 9.014148e-01 < Atom coordinates: 5 H 3.512162e+00 9.009419e-01 -1.691983e+00 1.858556e+00 4.767579e-01 -8.953590e-01 < Atom coordinates: 6 H 3.457763e+00 9.930498e-01 1.719301e+00 1.829769e+00 5.254993e-01 9.098148e-01 < Atom coordinates: 7 H 3.514455e+00 -1.962671e+00 -3.499568e-04 1.859769e+00 -1.038601e+00 -1.851892e-04 > Atom coordinates: 0 C 1.726483e-03 3.828884e-02 1.023135e-03 9.136155e-04 2.026158e-02 5.414196e-04 > Atom coordinates: 1 C 2.824599e+00 -2.785157e-02 4.802587e-03 1.494714e+00 -1.473842e-02 2.541420e-03 > Atom coordinates: 2 H -6.596777e-01 1.967888e+00 2.912861e-03 -3.490864e-01 1.041362e+00 1.541420e-03 > Atom coordinates: 3 H -6.938817e-01 -9.831081e-01 -1.737525e+00 -3.671864e-01 -5.202384e-01 -9.194586e-01 > Atom coordinates: 4 H -7.160905e-01 -9.951642e-01 1.622340e+00 -3.789388e-01 -5.266182e-01 8.585053e-01 > Atom coordinates: 5 H 3.501310e+00 9.831519e-01 -1.701053e+00 1.852814e+00 5.202616e-01 -9.001586e-01 > Atom coordinates: 6 H 3.427024e+00 9.874491e-01 1.772603e+00 1.813503e+00 5.225355e-01 9.380212e-01 > Atom coordinates: 7 H 3.516617e+00 -1.965010e+00 1.023135e-03 1.860914e+00 -1.039838e+00 5.414196e-04 MPI processes: 1 MKL_NUM_THREADS:2 OMP_NUM_THREADS:2 command: ../src/molds < c2h6_pm3_MC.in > temp.dat command: diff c2h6_pm3_MC.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < Energy of MO: 0 occ -1.267346e+00 -3.448652e+01 < Energy of MO: 1 occ -8.274441e-01 -2.251608e+01 < Energy of MO: 2 occ -5.676823e-01 -1.544755e+01 < Energy of MO: 3 occ -5.623206e-01 -1.530165e+01 < Energy of MO: 4 occ -4.990213e-01 -1.357917e+01 < Energy of MO: 5 occ -4.428108e-01 -1.204959e+01 < Energy of MO: 6 occ -4.364713e-01 -1.187708e+01 < Energy of MO: 7 unocc 1.458240e-01 3.968104e+00 < Energy of MO: 8 unocc 1.466731e-01 3.991211e+00 < Energy of MO: 9 unocc 1.509548e-01 4.107723e+00 < Energy of MO: 10 unocc 1.540652e-01 4.192360e+00 < Energy of MO: 11 unocc 1.736394e-01 4.725006e+00 < Energy of MO: 12 unocc 1.783150e-01 4.852237e+00 < Energy of MO: 13 unocc 1.840269e-01 5.007667e+00 > Energy of MO: 0 occ -3.510045e+00 -9.551394e+01 > Energy of MO: 1 occ -3.065410e+00 -8.341473e+01 > Energy of MO: 2 occ -2.785450e+00 -7.579655e+01 > Energy of MO: 3 occ -2.783610e+00 -7.574649e+01 > Energy of MO: 4 occ -2.689211e+00 -7.317775e+01 > Energy of MO: 5 occ -2.630753e+00 -7.158701e+01 > Energy of MO: 6 occ -2.562924e+00 -6.974127e+01 > Energy of MO: 7 unocc -2.502274e+00 -6.809087e+01 > Energy of MO: 8 unocc -2.483355e+00 -6.757607e+01 > Energy of MO: 9 unocc -2.481353e+00 -6.752159e+01 > Energy of MO: 10 unocc -2.419834e+00 -6.584756e+01 > Energy of MO: 11 unocc -2.080647e+00 -5.661773e+01 > Energy of MO: 12 unocc -2.024323e+00 -5.508507e+01 > Energy of MO: 13 unocc -2.005299e+00 -5.456740e+01 < Electronic energy(SCF): -1.212596e+01 -3.299667e+02 > Electronic energy(SCF): 4.144028e+00 1.127656e+02 < Total Dipole moment(SCF): -1.756247e-02 -3.270272e-02 -1.363573e-02 3.954543e-02 -4.463936e-02 -8.312204e-02 -3.465858e-02 1.005145e-01 > Total Dipole moment(SCF): 6.569508e+00 -1.642166e-01 -1.821230e-02 6.571585e+00 1.669803e+01 -4.173971e-01 -4.629105e-02 1.670331e+01 < Electronic Dipole moment(SCF): 1.012444e-02 -2.136713e-02 5.086683e-04 2.364989e-02 2.573377e-02 -5.430985e-02 1.292906e-03 6.011205e-02 > Electronic Dipole moment(SCF): 6.597195e+00 -1.528810e-01 -4.067894e-03 6.598967e+00 1.676840e+01 -3.885849e-01 -1.033956e-02 1.677291e+01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.174044e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.159704e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 4.160154e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 3.677095e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 3.744781e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 3.752872e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 3.744436e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 4.258139e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -6.642274e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.524534e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < (inc. core rep.): -1.212596e+01 -3.299667e+02 > (inc. core rep.): 4.144028e+00 1.127656e+02 < Energy of MO: 0 occ -1.270923e+00 -3.458385e+01 < Energy of MO: 1 occ -8.305417e-01 -2.260037e+01 < Energy of MO: 2 occ -5.669559e-01 -1.542778e+01 < Energy of MO: 3 occ -5.648142e-01 -1.536950e+01 < Energy of MO: 4 occ -4.996473e-01 -1.359620e+01 < Energy of MO: 5 occ -4.425299e-01 -1.204195e+01 < Energy of MO: 6 occ -4.384160e-01 -1.193000e+01 < Energy of MO: 7 unocc 1.457715e-01 3.966677e+00 < Energy of MO: 8 unocc 1.483982e-01 4.038153e+00 < Energy of MO: 9 unocc 1.508288e-01 4.104294e+00 < Energy of MO: 10 unocc 1.560210e-01 4.245581e+00 < Energy of MO: 11 unocc 1.738398e-01 4.730459e+00 < Energy of MO: 12 unocc 1.808359e-01 4.920834e+00 < Energy of MO: 13 unocc 1.839963e-01 5.006834e+00 > Energy of MO: 0 occ -3.536667e+00 -9.623838e+01 > Energy of MO: 1 occ -3.087485e+00 -8.401543e+01 > Energy of MO: 2 occ -2.807666e+00 -7.640108e+01 > Energy of MO: 3 occ -2.801162e+00 -7.622410e+01 > Energy of MO: 4 occ -2.710865e+00 -7.376698e+01 > Energy of MO: 5 occ -2.652649e+00 -7.218283e+01 > Energy of MO: 6 occ -2.580907e+00 -7.023061e+01 > Energy of MO: 7 unocc -2.518803e+00 -6.854067e+01 > Energy of MO: 8 unocc -2.504984e+00 -6.816463e+01 > Energy of MO: 9 unocc -2.498964e+00 -6.800083e+01 > Energy of MO: 10 unocc -2.441798e+00 -6.644523e+01 > Energy of MO: 11 unocc -2.103187e+00 -5.723110e+01 > Energy of MO: 12 unocc -2.047859e+00 -5.572552e+01 > Energy of MO: 13 unocc -2.027243e+00 -5.516454e+01 < Electronic energy(SCF): -1.212575e+01 -3.299611e+02 > Electronic energy(SCF): 4.324247e+00 1.176697e+02 < Total Dipole moment(SCF): -9.516280e-02 -3.236123e-02 3.185552e-02 1.054418e-01 -2.418798e-01 -8.225406e-02 8.096867e-02 2.680065e-01 > Total Dipole moment(SCF): 6.398106e+00 -2.343986e-01 4.336919e-02 6.402545e+00 1.626237e+01 -5.957819e-01 1.102335e-01 1.627365e+01 < Electronic Dipole moment(SCF): -6.560722e-02 2.512578e-02 2.717331e-02 7.532597e-02 -1.667570e-01 6.386337e-02 6.906768e-02 1.914596e-01 > Electronic Dipole moment(SCF): 6.427661e+00 -1.769116e-01 3.868698e-02 6.430212e+00 1.633749e+01 -4.496645e-01 9.833252e-02 1.634397e+01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.169490e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.140277e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 4.161543e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 3.663331e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 3.767790e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 3.616478e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 3.876352e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 4.012179e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -5.829581e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.504221e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Core repulsion: 2.190779e+01 5.961461e+02 > Core repulsion: 2.185489e+01 5.947066e+02 < (inc. core rep.): -1.212575e+01 -3.299611e+02 > (inc. core rep.): 4.144028e+00 1.127656e+02 < Atom coordinates: 0 C 1.179654e-04 4.070798e-02 -1.188489e-03 6.242460e-05 2.154173e-02 -6.289213e-04 < Atom coordinates: 1 C 2.822991e+00 -2.543244e-02 2.590963e-03 1.493862e+00 -1.345827e-02 1.371079e-03 < Atom coordinates: 2 H -6.612862e-01 1.970307e+00 7.012371e-04 -3.499376e-01 1.042642e+00 3.710787e-04 < Atom coordinates: 3 H -6.954902e-01 -9.806890e-01 -1.739737e+00 -3.680376e-01 -5.189583e-01 -9.206289e-01 < Atom coordinates: 4 H -6.990807e-01 -9.812559e-01 1.702589e+00 -3.699376e-01 -5.192583e-01 9.009711e-01 < Atom coordinates: 5 H 3.496182e+00 8.986313e-01 -1.667799e+00 1.850100e+00 4.755352e-01 -8.825614e-01 < Atom coordinates: 6 H 3.458317e+00 9.931300e-01 1.718462e+00 1.830062e+00 5.255417e-01 9.093711e-01 < Atom coordinates: 7 H 3.515009e+00 -1.962591e+00 -1.188489e-03 1.860062e+00 -1.038558e+00 -6.289213e-04 > Atom coordinates: 0 C 0.000000e+00 3.779452e-02 0.000000e+00 0.000000e+00 2.000000e-02 0.000000e+00 > Atom coordinates: 1 C 2.822873e+00 -2.834589e-02 3.779452e-03 1.493800e+00 -1.500000e-02 2.000000e-03 > Atom coordinates: 2 H -6.614042e-01 1.967394e+00 1.889726e-03 -3.500000e-01 1.041100e+00 1.000000e-03 > Atom coordinates: 3 H -6.956082e-01 -9.836025e-01 -1.738548e+00 -3.681000e-01 -5.205000e-01 -9.200000e-01 > Atom coordinates: 4 H -6.991987e-01 -9.841694e-01 1.703777e+00 -3.700000e-01 -5.208000e-01 9.016000e-01 > Atom coordinates: 5 H 3.499584e+00 9.826576e-01 -1.702076e+00 1.851900e+00 5.200000e-01 -9.007000e-01 > Atom coordinates: 6 H 3.458199e+00 9.902165e-01 1.719651e+00 1.830000e+00 5.240000e-01 9.100000e-01 > Atom coordinates: 7 H 3.514891e+00 -1.965504e+00 0.000000e+00 1.860000e+00 -1.040100e+00 0.000000e+00 < Energy of MO: 0 occ -1.269825e+00 -3.455397e+01 < Energy of MO: 1 occ -8.285863e-01 -2.254716e+01 < Energy of MO: 2 occ -5.663729e-01 -1.541191e+01 < Energy of MO: 3 occ -5.653717e-01 -1.538467e+01 < Energy of MO: 4 occ -4.989722e-01 -1.357783e+01 < Energy of MO: 5 occ -4.421119e-01 -1.203057e+01 < Energy of MO: 6 occ -4.378590e-01 -1.191485e+01 < Energy of MO: 7 unocc 1.453597e-01 3.955471e+00 < Energy of MO: 8 unocc 1.478249e-01 4.022552e+00 < Energy of MO: 9 unocc 1.508733e-01 4.105504e+00 < Energy of MO: 10 unocc 1.548085e-01 4.212587e+00 < Energy of MO: 11 unocc 1.732411e-01 4.714168e+00 < Energy of MO: 12 unocc 1.806441e-01 4.915616e+00 < Energy of MO: 13 unocc 1.839025e-01 5.004282e+00 > Energy of MO: 0 occ -3.497052e+00 -9.516038e+01 > Energy of MO: 1 occ -3.053191e+00 -8.308223e+01 > Energy of MO: 2 occ -2.775556e+00 -7.552733e+01 > Energy of MO: 3 occ -2.773839e+00 -7.548061e+01 > Energy of MO: 4 occ -2.677510e+00 -7.285934e+01 > Energy of MO: 5 occ -2.619512e+00 -7.128112e+01 > Energy of MO: 6 occ -2.554169e+00 -6.950303e+01 > Energy of MO: 7 unocc -2.493863e+00 -6.786200e+01 > Energy of MO: 8 unocc -2.472863e+00 -6.729057e+01 > Energy of MO: 9 unocc -2.471504e+00 -6.725360e+01 > Energy of MO: 10 unocc -2.408741e+00 -6.554570e+01 > Energy of MO: 11 unocc -2.069090e+00 -5.630326e+01 > Energy of MO: 12 unocc -2.012355e+00 -5.475940e+01 > Energy of MO: 13 unocc -1.993471e+00 -5.424554e+01 < Electronic energy(SCF): -1.212493e+01 -3.299388e+02 > Electronic energy(SCF): 4.050411e+00 1.102182e+02 < Core repulsion energy: 2.189056e+01 5.956771e+02 > Core repulsion energy: 2.183771e+01 5.942391e+02 < Total Dipole moment(SCF): -4.878641e-02 -1.636788e-02 3.994702e-02 6.514434e-02 -1.240027e-01 -4.160300e-02 1.015352e-01 1.655804e-01 > Total Dipole moment(SCF): 6.641369e+00 -1.593613e-01 3.157908e-02 6.643356e+00 1.688068e+01 -4.050561e-01 8.026604e-02 1.688573e+01 < Electronic Dipole moment(SCF): -1.765373e-03 4.285062e-02 7.698524e-03 4.357246e-02 -4.487132e-03 1.089154e-01 1.956770e-02 1.107502e-01 > Electronic Dipole moment(SCF): 6.686521e+00 -1.462942e-01 1.815720e-02 6.688146e+00 1.699545e+01 -3.718429e-01 4.615101e-02 1.699958e+01 < Core Dipole moment: -4.702103e-02 -5.921850e-02 3.224849e-02 8.220568e-02 -1.195156e-01 -1.505184e-01 8.196751e-02 2.089460e-01 > Core Dipole moment: -4.515237e-02 -1.306707e-02 1.342188e-02 4.888386e-02 -1.147659e-01 -3.321319e-02 3.411503e-02 1.242504e-01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.182050e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.149962e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 4.175410e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 3.624554e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 3.772826e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 3.790192e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 3.956620e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 4.000514e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -7.102100e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.536237e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Core repulsion: 2.190779e+01 5.961461e+02 > Core repulsion: 2.183771e+01 5.942391e+02 < (inc. core rep.): -1.212575e+01 -3.299611e+02 > (inc. core rep.): 4.050411e+00 1.102182e+02 < Atom coordinates: 0 C 1.179654e-04 4.070798e-02 -1.188489e-03 6.242460e-05 2.154173e-02 -6.289213e-04 < Atom coordinates: 1 C 2.822991e+00 -2.543244e-02 2.590963e-03 1.493862e+00 -1.345827e-02 1.371079e-03 < Atom coordinates: 2 H -6.612862e-01 1.970307e+00 7.012371e-04 -3.499376e-01 1.042642e+00 3.710787e-04 < Atom coordinates: 3 H -6.954902e-01 -9.806890e-01 -1.739737e+00 -3.680376e-01 -5.189583e-01 -9.206289e-01 < Atom coordinates: 4 H -6.990807e-01 -9.812559e-01 1.702589e+00 -3.699376e-01 -5.192583e-01 9.009711e-01 < Atom coordinates: 5 H 3.496182e+00 8.986313e-01 -1.667799e+00 1.850100e+00 4.755352e-01 -8.825614e-01 < Atom coordinates: 6 H 3.458317e+00 9.931300e-01 1.718462e+00 1.830062e+00 5.255417e-01 9.093711e-01 < Atom coordinates: 7 H 3.515009e+00 -1.962591e+00 -1.188489e-03 1.860062e+00 -1.038558e+00 -6.289213e-04 > Atom coordinates: 0 C 1.102562e-03 3.790383e-02 -1.740208e-03 5.834506e-04 2.005784e-02 -9.208787e-04 > Atom coordinates: 1 C 2.823976e+00 -2.823659e-02 2.039244e-03 1.494383e+00 -1.494216e-02 1.079121e-03 > Atom coordinates: 2 H -6.603016e-01 1.967503e+00 1.495177e-04 -3.494165e-01 1.041158e+00 7.912134e-05 > Atom coordinates: 3 H -6.945056e-01 -9.834932e-01 -1.740288e+00 -3.675165e-01 -5.204422e-01 -9.209209e-01 > Atom coordinates: 4 H -6.980961e-01 -9.840601e-01 1.702037e+00 -3.694165e-01 -5.207422e-01 9.006791e-01 > Atom coordinates: 5 H 3.500686e+00 9.827669e-01 -1.703817e+00 1.852483e+00 5.200578e-01 -9.016209e-01 > Atom coordinates: 6 H 3.426400e+00 9.870640e-01 1.769840e+00 1.813173e+00 5.223318e-01 9.365589e-01 > Atom coordinates: 7 H 3.515993e+00 -1.965395e+00 -1.740208e-03 1.860583e+00 -1.040042e+00 -9.208787e-04 < Energy of MO: 0 occ -1.267163e+00 -3.448155e+01 < Energy of MO: 1 occ -8.273984e-01 -2.251484e+01 < Energy of MO: 2 occ -5.672060e-01 -1.543458e+01 < Energy of MO: 3 occ -5.623284e-01 -1.530186e+01 < Energy of MO: 4 occ -4.992229e-01 -1.358466e+01 < Energy of MO: 5 occ -4.426537e-01 -1.204532e+01 < Energy of MO: 6 occ -4.357286e-01 -1.185687e+01 < Energy of MO: 7 unocc 1.407026e-01 3.828743e+00 < Energy of MO: 8 unocc 1.478798e-01 4.024046e+00 < Energy of MO: 9 unocc 1.506241e-01 4.098724e+00 < Energy of MO: 10 unocc 1.551403e-01 4.221617e+00 < Energy of MO: 11 unocc 1.738838e-01 4.731657e+00 < Energy of MO: 12 unocc 1.793866e-01 4.881397e+00 < Energy of MO: 13 unocc 1.842203e-01 5.012930e+00 > Energy of MO: 0 occ -3.480780e+00 -9.471759e+01 > Energy of MO: 1 occ -3.039041e+00 -8.269716e+01 > Energy of MO: 2 occ -2.761135e+00 -7.513492e+01 > Energy of MO: 3 occ -2.760091e+00 -7.510651e+01 > Energy of MO: 4 occ -2.662147e+00 -7.244129e+01 > Energy of MO: 5 occ -2.604947e+00 -7.088479e+01 > Energy of MO: 6 occ -2.544835e+00 -6.924904e+01 > Energy of MO: 7 unocc -2.482971e+00 -6.756561e+01 > Energy of MO: 8 unocc -2.459719e+00 -6.693290e+01 > Energy of MO: 9 unocc -2.458182e+00 -6.689106e+01 > Energy of MO: 10 unocc -2.391543e+00 -6.507772e+01 > Energy of MO: 11 unocc -2.054372e+00 -5.590276e+01 > Energy of MO: 12 unocc -1.995016e+00 -5.428758e+01 > Energy of MO: 13 unocc -1.975366e+00 -5.375288e+01 < Electronic energy(SCF): -1.212315e+01 -3.298903e+02 > Electronic energy(SCF): 3.921177e+00 1.067015e+02 < Core repulsion energy: 2.184911e+01 5.945493e+02 > Core repulsion energy: 2.187415e+01 5.952307e+02 < Total Dipole moment(SCF): -1.820808e-01 -4.350650e-02 -1.929087e-02 1.881977e-01 -4.628033e-01 -1.105825e-01 -4.903251e-02 4.783509e-01 > Total Dipole moment(SCF): 6.735856e+00 -1.812527e-01 -3.278114e-02 6.738374e+00 1.712084e+01 -4.606985e-01 -8.332137e-02 1.712724e+01 < Electronic Dipole moment(SCF): -1.464263e-01 5.775406e-02 5.722077e-04 1.574056e-01 -3.721785e-01 1.467962e-01 1.454407e-03 4.000851e-01 > Electronic Dipole moment(SCF): 6.790892e+00 -1.620867e-01 -2.429472e-03 6.792827e+00 1.726073e+01 -4.119833e-01 -6.175103e-03 1.726565e+01 < Core Dipole moment: -3.565454e-02 -1.012606e-01 -1.986308e-02 1.091764e-01 -9.062481e-02 -2.573787e-01 -5.048692e-02 2.774988e-01 > Core Dipole moment: -5.503578e-02 -1.916603e-02 -3.035167e-02 6.570766e-02 -1.398870e-01 -4.871520e-02 -7.714626e-02 1.670123e-01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.178326e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.143991e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 4.343771e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 3.702581e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 3.668460e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 3.632136e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 3.860356e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 4.015868e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -7.751333e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.540692e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Core repulsion: 2.190779e+01 5.961461e+02 > Core repulsion: 2.187415e+01 5.952307e+02 < (inc. core rep.): -1.212575e+01 -3.299611e+02 > (inc. core rep.): 3.921177e+00 1.067015e+02 < Atom coordinates: 0 C 1.179654e-04 4.070798e-02 -1.188489e-03 6.242460e-05 2.154173e-02 -6.289213e-04 < Atom coordinates: 1 C 2.822991e+00 -2.543244e-02 2.590963e-03 1.493862e+00 -1.345827e-02 1.371079e-03 < Atom coordinates: 2 H -6.612862e-01 1.970307e+00 7.012371e-04 -3.499376e-01 1.042642e+00 3.710787e-04 < Atom coordinates: 3 H -6.954902e-01 -9.806890e-01 -1.739737e+00 -3.680376e-01 -5.189583e-01 -9.206289e-01 < Atom coordinates: 4 H -6.990807e-01 -9.812559e-01 1.702589e+00 -3.699376e-01 -5.192583e-01 9.009711e-01 < Atom coordinates: 5 H 3.496182e+00 8.986313e-01 -1.667799e+00 1.850100e+00 4.755352e-01 -8.825614e-01 < Atom coordinates: 6 H 3.458317e+00 9.931300e-01 1.718462e+00 1.830062e+00 5.255417e-01 9.093711e-01 < Atom coordinates: 7 H 3.515009e+00 -1.962591e+00 -1.188489e-03 1.860062e+00 -1.038558e+00 -6.289213e-04 > Atom coordinates: 0 C 1.726483e-03 3.828884e-02 1.023135e-03 9.136155e-04 2.026158e-02 5.414196e-04 > Atom coordinates: 1 C 2.824599e+00 -2.785157e-02 4.802587e-03 1.494714e+00 -1.473842e-02 2.541420e-03 > Atom coordinates: 2 H -6.596777e-01 1.967888e+00 2.912861e-03 -3.490864e-01 1.041362e+00 1.541420e-03 > Atom coordinates: 3 H -6.938817e-01 -9.831081e-01 -1.737525e+00 -3.671864e-01 -5.202384e-01 -9.194586e-01 > Atom coordinates: 4 H -7.160905e-01 -9.951642e-01 1.622340e+00 -3.789388e-01 -5.266182e-01 8.585053e-01 > Atom coordinates: 5 H 3.501310e+00 9.831519e-01 -1.701053e+00 1.852814e+00 5.202616e-01 -9.001586e-01 > Atom coordinates: 6 H 3.427024e+00 9.874491e-01 1.772603e+00 1.813503e+00 5.225355e-01 9.380212e-01 > Atom coordinates: 7 H 3.516617e+00 -1.965010e+00 1.023135e-03 1.860914e+00 -1.039838e+00 5.414196e-04 < Energy of MO: 0 occ -1.265566e+00 -3.443808e+01 < Energy of MO: 1 occ -8.269457e-01 -2.250252e+01 < Energy of MO: 2 occ -5.664344e-01 -1.541359e+01 < Energy of MO: 3 occ -5.618235e-01 -1.528812e+01 < Energy of MO: 4 occ -4.993953e-01 -1.358935e+01 < Energy of MO: 5 occ -4.415345e-01 -1.201486e+01 < Energy of MO: 6 occ -4.361762e-01 -1.186905e+01 < Energy of MO: 7 unocc 1.409821e-01 3.836348e+00 < Energy of MO: 8 unocc 1.461115e-01 3.975928e+00 < Energy of MO: 9 unocc 1.499630e-01 4.080732e+00 < Energy of MO: 10 unocc 1.560123e-01 4.245345e+00 < Energy of MO: 11 unocc 1.730921e-01 4.710112e+00 < Energy of MO: 12 unocc 1.800516e-01 4.899494e+00 < Energy of MO: 13 unocc 1.834913e-01 4.993092e+00 > Energy of MO: 0 occ -3.496415e+00 -9.514305e+01 > Energy of MO: 1 occ -3.052460e+00 -8.306234e+01 > Energy of MO: 2 occ -2.773687e+00 -7.547646e+01 > Energy of MO: 3 occ -2.772786e+00 -7.545194e+01 > Energy of MO: 4 occ -2.675349e+00 -7.280052e+01 > Energy of MO: 5 occ -2.619952e+00 -7.129309e+01 > Energy of MO: 6 occ -2.554245e+00 -6.950510e+01 > Energy of MO: 7 unocc -2.493923e+00 -6.786364e+01 > Energy of MO: 8 unocc -2.471759e+00 -6.726052e+01 > Energy of MO: 9 unocc -2.469238e+00 -6.719193e+01 > Energy of MO: 10 unocc -2.403915e+00 -6.541438e+01 > Energy of MO: 11 unocc -2.066936e+00 -5.624463e+01 > Energy of MO: 12 unocc -2.005169e+00 -5.456386e+01 > Energy of MO: 13 unocc -2.003906e+00 -5.452950e+01 < Electronic energy(SCF): -1.212305e+01 -3.298876e+02 > Electronic energy(SCF): 4.041563e+00 1.099774e+02 < Core repulsion energy: 2.182517e+01 5.938980e+02 > Core repulsion energy: 2.190796e+01 5.961506e+02 < Total Dipole moment(SCF): -1.988183e-01 -6.746960e-02 8.942222e-02 2.282043e-01 -5.053459e-01 -1.714907e-01 2.272886e-01 5.800376e-01 > Total Dipole moment(SCF): 6.746283e+00 -1.613276e-01 -1.333200e-02 6.748225e+00 1.714734e+01 -4.100538e-01 -3.388656e-02 1.715228e+01 < Electronic Dipole moment(SCF): -1.442042e-01 1.273799e-02 3.881308e-02 1.498785e-01 -3.665306e-01 3.237675e-02 9.865304e-02 3.809532e-01 > Electronic Dipole moment(SCF): 6.756124e+00 -1.421992e-01 4.207824e-02 6.757752e+00 1.717236e+01 -3.614343e-01 1.069522e-01 1.717649e+01 < Core Dipole moment: -5.461415e-02 -8.020759e-02 5.060913e-02 1.094406e-01 -1.388153e-01 -2.038674e-01 1.286356e-01 2.781703e-01 > Core Dipole moment: -9.840996e-03 -1.912840e-02 -5.541024e-02 5.943934e-02 -2.501332e-02 -4.861954e-02 -1.408388e-01 1.510798e-01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.180522e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.135101e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 4.140258e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 3.684584e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 3.809304e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 3.623675e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 3.881105e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 4.017307e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -7.419312e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.545003e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Core repulsion: 2.190779e+01 5.961461e+02 > Core repulsion: 2.187415e+01 5.952307e+02 < (inc. core rep.): -1.212575e+01 -3.299611e+02 > (inc. core rep.): 3.921177e+00 1.067015e+02 < Atom coordinates: 0 C 1.179654e-04 4.070798e-02 -1.188489e-03 6.242460e-05 2.154173e-02 -6.289213e-04 < Atom coordinates: 1 C 2.822991e+00 -2.543244e-02 2.590963e-03 1.493862e+00 -1.345827e-02 1.371079e-03 < Atom coordinates: 2 H -6.612862e-01 1.970307e+00 7.012371e-04 -3.499376e-01 1.042642e+00 3.710787e-04 < Atom coordinates: 3 H -6.954902e-01 -9.806890e-01 -1.739737e+00 -3.680376e-01 -5.189583e-01 -9.206289e-01 < Atom coordinates: 4 H -6.990807e-01 -9.812559e-01 1.702589e+00 -3.699376e-01 -5.192583e-01 9.009711e-01 < Atom coordinates: 5 H 3.496182e+00 8.986313e-01 -1.667799e+00 1.850100e+00 4.755352e-01 -8.825614e-01 < Atom coordinates: 6 H 3.458317e+00 9.931300e-01 1.718462e+00 1.830062e+00 5.255417e-01 9.093711e-01 < Atom coordinates: 7 H 3.515009e+00 -1.962591e+00 -1.188489e-03 1.860062e+00 -1.038558e+00 -6.289213e-04 > Atom coordinates: 0 C 1.726483e-03 3.828884e-02 1.023135e-03 9.136155e-04 2.026158e-02 5.414196e-04 > Atom coordinates: 1 C 2.824599e+00 -2.785157e-02 4.802587e-03 1.494714e+00 -1.473842e-02 2.541420e-03 > Atom coordinates: 2 H -6.596777e-01 1.967888e+00 2.912861e-03 -3.490864e-01 1.041362e+00 1.541420e-03 > Atom coordinates: 3 H -6.938817e-01 -9.831081e-01 -1.737525e+00 -3.671864e-01 -5.202384e-01 -9.194586e-01 > Atom coordinates: 4 H -7.160905e-01 -9.951642e-01 1.622340e+00 -3.789388e-01 -5.266182e-01 8.585053e-01 > Atom coordinates: 5 H 3.501310e+00 9.831519e-01 -1.701053e+00 1.852814e+00 5.202616e-01 -9.001586e-01 > Atom coordinates: 6 H 3.427024e+00 9.874491e-01 1.772603e+00 1.813503e+00 5.225355e-01 9.380212e-01 > Atom coordinates: 7 H 3.516617e+00 -1.965010e+00 1.023135e-03 1.860914e+00 -1.039838e+00 5.414196e-04 < Energy of MO: 0 occ -1.269293e+00 -3.453949e+01 < Energy of MO: 1 occ -8.297112e-01 -2.257777e+01 < Energy of MO: 2 occ -5.666672e-01 -1.541992e+01 < Energy of MO: 3 occ -5.640918e-01 -1.534984e+01 < Energy of MO: 4 occ -4.996845e-01 -1.359722e+01 < Energy of MO: 5 occ -4.420741e-01 -1.202954e+01 < Energy of MO: 6 occ -4.381067e-01 -1.192159e+01 < Energy of MO: 7 unocc 1.457831e-01 3.966993e+00 < Energy of MO: 8 unocc 1.480118e-01 4.027638e+00 < Energy of MO: 9 unocc 1.506276e-01 4.098819e+00 < Energy of MO: 10 unocc 1.551598e-01 4.222148e+00 < Energy of MO: 11 unocc 1.739130e-01 4.732453e+00 < Energy of MO: 12 unocc 1.802438e-01 4.904722e+00 < Energy of MO: 13 unocc 1.836537e-01 4.997511e+00 > Energy of MO: 0 occ -3.485948e+00 -9.485823e+01 > Energy of MO: 1 occ -3.045338e+00 -8.286852e+01 > Energy of MO: 2 occ -2.765654e+00 -7.525787e+01 > Energy of MO: 3 occ -2.763433e+00 -7.519745e+01 > Energy of MO: 4 occ -2.667620e+00 -7.259021e+01 > Energy of MO: 5 occ -2.609859e+00 -7.101845e+01 > Energy of MO: 6 occ -2.548502e+00 -6.934884e+01 > Energy of MO: 7 unocc -2.486641e+00 -6.766548e+01 > Energy of MO: 8 unocc -2.464155e+00 -6.705359e+01 > Energy of MO: 9 unocc -2.462701e+00 -6.701405e+01 > Energy of MO: 10 unocc -2.396532e+00 -6.521347e+01 > Energy of MO: 11 unocc -2.059383e+00 -5.603910e+01 > Energy of MO: 12 unocc -2.000129e+00 -5.442671e+01 > Energy of MO: 13 unocc -1.981529e+00 -5.392059e+01 < Electronic energy(SCF): -1.212612e+01 -3.299710e+02 > Electronic energy(SCF): 3.964267e+00 1.078741e+02 < Core repulsion energy: 2.188459e+01 5.955148e+02 > Core repulsion energy: 2.187367e+01 5.952177e+02 < Total Dipole moment(SCF): -7.120117e-02 -2.112740e-02 1.872389e-02 7.659345e-02 -1.809753e-01 -5.370052e-02 4.759138e-02 1.946812e-01 > Total Dipole moment(SCF): 6.715396e+00 -1.588733e-01 -1.558894e-02 6.717293e+00 1.706884e+01 -4.038156e-01 -3.962314e-02 1.707366e+01 < Electronic Dipole moment(SCF): -5.042263e-02 3.509052e-02 2.732469e-02 6.723411e-02 -1.281616e-01 8.919123e-02 6.945246e-02 1.708921e-01 > Electronic Dipole moment(SCF): 6.749046e+00 -1.523063e-01 5.985690e-03 6.750767e+00 1.715437e+01 -3.871240e-01 1.521411e-02 1.715874e+01 < Core Dipole moment: -2.077854e-02 -5.621793e-02 -8.600808e-03 6.054896e-02 -5.281379e-02 -1.428917e-01 -2.186108e-02 1.539001e-01 > Core Dipole moment: -3.365013e-02 -6.566979e-03 -2.157463e-02 4.050829e-02 -8.553012e-02 -1.669160e-02 -5.483725e-02 1.029618e-01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.165800e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.148723e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 4.161294e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 3.660298e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 3.771632e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 3.671011e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 3.903540e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 3.977455e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -7.514964e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.534711e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Core repulsion: 2.188459e+01 5.955148e+02 > Core repulsion: 2.187415e+01 5.952307e+02 < (inc. core rep.): -1.212612e+01 -3.299710e+02 > (inc. core rep.): 3.921177e+00 1.067015e+02 < Atom coordinates: 0 C -4.361129e-04 4.062786e-02 -3.499568e-04 -2.307810e-04 2.149934e-02 -1.851892e-04 < Atom coordinates: 1 C 2.822437e+00 -2.551255e-02 3.429496e-03 1.493569e+00 -1.350066e-02 1.814811e-03 < Atom coordinates: 2 H -6.618403e-01 1.970227e+00 1.539769e-03 -3.502308e-01 1.042599e+00 8.148108e-04 < Atom coordinates: 3 H -6.960443e-01 -9.807691e-01 -1.738898e+00 -3.683308e-01 -5.190007e-01 -9.201852e-01 < Atom coordinates: 4 H -6.996348e-01 -9.813360e-01 1.703427e+00 -3.702308e-01 -5.193007e-01 9.014148e-01 < Atom coordinates: 5 H 3.512162e+00 9.009419e-01 -1.691983e+00 1.858556e+00 4.767579e-01 -8.953590e-01 < Atom coordinates: 6 H 3.457763e+00 9.930498e-01 1.719301e+00 1.829769e+00 5.254993e-01 9.098148e-01 < Atom coordinates: 7 H 3.514455e+00 -1.962671e+00 -3.499568e-04 1.859769e+00 -1.038601e+00 -1.851892e-04 > Atom coordinates: 0 C 1.726483e-03 3.828884e-02 1.023135e-03 9.136155e-04 2.026158e-02 5.414196e-04 > Atom coordinates: 1 C 2.824599e+00 -2.785157e-02 4.802587e-03 1.494714e+00 -1.473842e-02 2.541420e-03 > Atom coordinates: 2 H -6.596777e-01 1.967888e+00 2.912861e-03 -3.490864e-01 1.041362e+00 1.541420e-03 > Atom coordinates: 3 H -6.938817e-01 -9.831081e-01 -1.737525e+00 -3.671864e-01 -5.202384e-01 -9.194586e-01 > Atom coordinates: 4 H -7.160905e-01 -9.951642e-01 1.622340e+00 -3.789388e-01 -5.266182e-01 8.585053e-01 > Atom coordinates: 5 H 3.501310e+00 9.831519e-01 -1.701053e+00 1.852814e+00 5.202616e-01 -9.001586e-01 > Atom coordinates: 6 H 3.427024e+00 9.874491e-01 1.772603e+00 1.813503e+00 5.225355e-01 9.380212e-01 > Atom coordinates: 7 H 3.516617e+00 -1.965010e+00 1.023135e-03 1.860914e+00 -1.039838e+00 5.414196e-04 MPI processes: 2 MKL_NUM_THREADS:4 OMP_NUM_THREADS:2 command: mpirun -np 2 ../src/molds c2h6_pm3_MC.in > temp.dat command: diff c2h6_pm3_MC.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < Energy of MO: 0 occ -1.267346e+00 -3.448652e+01 < Energy of MO: 1 occ -8.274441e-01 -2.251608e+01 < Energy of MO: 2 occ -5.676823e-01 -1.544755e+01 < Energy of MO: 3 occ -5.623206e-01 -1.530165e+01 < Energy of MO: 4 occ -4.990213e-01 -1.357917e+01 < Energy of MO: 5 occ -4.428108e-01 -1.204959e+01 < Energy of MO: 6 occ -4.364713e-01 -1.187708e+01 < Energy of MO: 7 unocc 1.458240e-01 3.968104e+00 < Energy of MO: 8 unocc 1.466731e-01 3.991211e+00 < Energy of MO: 9 unocc 1.509548e-01 4.107723e+00 < Energy of MO: 10 unocc 1.540652e-01 4.192360e+00 < Energy of MO: 11 unocc 1.736394e-01 4.725006e+00 < Energy of MO: 12 unocc 1.783150e-01 4.852237e+00 < Energy of MO: 13 unocc 1.840269e-01 5.007667e+00 > Energy of MO: 0 occ -3.510045e+00 -9.551394e+01 > Energy of MO: 1 occ -3.065410e+00 -8.341473e+01 > Energy of MO: 2 occ -2.785450e+00 -7.579655e+01 > Energy of MO: 3 occ -2.783610e+00 -7.574649e+01 > Energy of MO: 4 occ -2.689211e+00 -7.317775e+01 > Energy of MO: 5 occ -2.630753e+00 -7.158701e+01 > Energy of MO: 6 occ -2.562924e+00 -6.974127e+01 > Energy of MO: 7 unocc -2.502274e+00 -6.809087e+01 > Energy of MO: 8 unocc -2.483355e+00 -6.757607e+01 > Energy of MO: 9 unocc -2.481353e+00 -6.752159e+01 > Energy of MO: 10 unocc -2.419834e+00 -6.584756e+01 > Energy of MO: 11 unocc -2.080647e+00 -5.661773e+01 > Energy of MO: 12 unocc -2.024323e+00 -5.508507e+01 > Energy of MO: 13 unocc -2.005299e+00 -5.456740e+01 < Electronic energy(SCF): -1.212596e+01 -3.299667e+02 > Electronic energy(SCF): 4.144028e+00 1.127656e+02 < Total Dipole moment(SCF): -1.756247e-02 -3.270272e-02 -1.363573e-02 3.954543e-02 -4.463936e-02 -8.312204e-02 -3.465858e-02 1.005145e-01 > Total Dipole moment(SCF): 6.569508e+00 -1.642166e-01 -1.821230e-02 6.571585e+00 1.669803e+01 -4.173971e-01 -4.629105e-02 1.670331e+01 < Electronic Dipole moment(SCF): 1.012444e-02 -2.136713e-02 5.086683e-04 2.364989e-02 2.573377e-02 -5.430985e-02 1.292906e-03 6.011205e-02 > Electronic Dipole moment(SCF): 6.597195e+00 -1.528810e-01 -4.067894e-03 6.598967e+00 1.676840e+01 -3.885849e-01 -1.033956e-02 1.677291e+01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.174044e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.159704e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 4.160154e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 3.677095e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 3.744781e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 3.752872e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 3.744436e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 4.258139e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -6.642274e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.524534e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < (inc. core rep.): -1.212596e+01 -3.299667e+02 > (inc. core rep.): 4.144028e+00 1.127656e+02 < Energy of MO: 0 occ -1.270923e+00 -3.458385e+01 < Energy of MO: 1 occ -8.305417e-01 -2.260037e+01 < Energy of MO: 2 occ -5.669559e-01 -1.542778e+01 < Energy of MO: 3 occ -5.648142e-01 -1.536950e+01 < Energy of MO: 4 occ -4.996473e-01 -1.359620e+01 < Energy of MO: 5 occ -4.425299e-01 -1.204195e+01 < Energy of MO: 6 occ -4.384160e-01 -1.193000e+01 < Energy of MO: 7 unocc 1.457715e-01 3.966677e+00 < Energy of MO: 8 unocc 1.483982e-01 4.038153e+00 < Energy of MO: 9 unocc 1.508288e-01 4.104294e+00 < Energy of MO: 10 unocc 1.560210e-01 4.245581e+00 < Energy of MO: 11 unocc 1.738398e-01 4.730459e+00 < Energy of MO: 12 unocc 1.808359e-01 4.920834e+00 < Energy of MO: 13 unocc 1.839963e-01 5.006834e+00 > Energy of MO: 0 occ -3.536667e+00 -9.623838e+01 > Energy of MO: 1 occ -3.087485e+00 -8.401543e+01 > Energy of MO: 2 occ -2.807666e+00 -7.640108e+01 > Energy of MO: 3 occ -2.801162e+00 -7.622410e+01 > Energy of MO: 4 occ -2.710865e+00 -7.376698e+01 > Energy of MO: 5 occ -2.652649e+00 -7.218283e+01 > Energy of MO: 6 occ -2.580907e+00 -7.023061e+01 > Energy of MO: 7 unocc -2.518803e+00 -6.854067e+01 > Energy of MO: 8 unocc -2.504984e+00 -6.816463e+01 > Energy of MO: 9 unocc -2.498964e+00 -6.800083e+01 > Energy of MO: 10 unocc -2.441798e+00 -6.644523e+01 > Energy of MO: 11 unocc -2.103187e+00 -5.723110e+01 > Energy of MO: 12 unocc -2.047859e+00 -5.572552e+01 > Energy of MO: 13 unocc -2.027243e+00 -5.516454e+01 < Electronic energy(SCF): -1.212575e+01 -3.299611e+02 > Electronic energy(SCF): 4.324247e+00 1.176697e+02 < Total Dipole moment(SCF): -9.516280e-02 -3.236123e-02 3.185552e-02 1.054418e-01 -2.418798e-01 -8.225406e-02 8.096867e-02 2.680065e-01 > Total Dipole moment(SCF): 6.398106e+00 -2.343986e-01 4.336919e-02 6.402545e+00 1.626237e+01 -5.957819e-01 1.102335e-01 1.627365e+01 < Electronic Dipole moment(SCF): -6.560722e-02 2.512578e-02 2.717331e-02 7.532597e-02 -1.667570e-01 6.386337e-02 6.906768e-02 1.914596e-01 > Electronic Dipole moment(SCF): 6.427661e+00 -1.769116e-01 3.868698e-02 6.430212e+00 1.633749e+01 -4.496645e-01 9.833252e-02 1.634397e+01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.169490e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.140277e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 4.161543e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 3.663331e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 3.767790e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 3.616478e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 3.876352e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 4.012179e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -5.829581e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.504221e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Core repulsion: 2.190779e+01 5.961461e+02 > Core repulsion: 2.185489e+01 5.947066e+02 < (inc. core rep.): -1.212575e+01 -3.299611e+02 > (inc. core rep.): 4.144028e+00 1.127656e+02 < Atom coordinates: 0 C 1.179654e-04 4.070798e-02 -1.188489e-03 6.242460e-05 2.154173e-02 -6.289213e-04 < Atom coordinates: 1 C 2.822991e+00 -2.543244e-02 2.590963e-03 1.493862e+00 -1.345827e-02 1.371079e-03 < Atom coordinates: 2 H -6.612862e-01 1.970307e+00 7.012371e-04 -3.499376e-01 1.042642e+00 3.710787e-04 < Atom coordinates: 3 H -6.954902e-01 -9.806890e-01 -1.739737e+00 -3.680376e-01 -5.189583e-01 -9.206289e-01 < Atom coordinates: 4 H -6.990807e-01 -9.812559e-01 1.702589e+00 -3.699376e-01 -5.192583e-01 9.009711e-01 < Atom coordinates: 5 H 3.496182e+00 8.986313e-01 -1.667799e+00 1.850100e+00 4.755352e-01 -8.825614e-01 < Atom coordinates: 6 H 3.458317e+00 9.931300e-01 1.718462e+00 1.830062e+00 5.255417e-01 9.093711e-01 < Atom coordinates: 7 H 3.515009e+00 -1.962591e+00 -1.188489e-03 1.860062e+00 -1.038558e+00 -6.289213e-04 > Atom coordinates: 0 C 0.000000e+00 3.779452e-02 0.000000e+00 0.000000e+00 2.000000e-02 0.000000e+00 > Atom coordinates: 1 C 2.822873e+00 -2.834589e-02 3.779452e-03 1.493800e+00 -1.500000e-02 2.000000e-03 > Atom coordinates: 2 H -6.614042e-01 1.967394e+00 1.889726e-03 -3.500000e-01 1.041100e+00 1.000000e-03 > Atom coordinates: 3 H -6.956082e-01 -9.836025e-01 -1.738548e+00 -3.681000e-01 -5.205000e-01 -9.200000e-01 > Atom coordinates: 4 H -6.991987e-01 -9.841694e-01 1.703777e+00 -3.700000e-01 -5.208000e-01 9.016000e-01 > Atom coordinates: 5 H 3.499584e+00 9.826576e-01 -1.702076e+00 1.851900e+00 5.200000e-01 -9.007000e-01 > Atom coordinates: 6 H 3.458199e+00 9.902165e-01 1.719651e+00 1.830000e+00 5.240000e-01 9.100000e-01 > Atom coordinates: 7 H 3.514891e+00 -1.965504e+00 0.000000e+00 1.860000e+00 -1.040100e+00 0.000000e+00 < Energy of MO: 0 occ -1.269825e+00 -3.455397e+01 < Energy of MO: 1 occ -8.285863e-01 -2.254716e+01 < Energy of MO: 2 occ -5.663729e-01 -1.541191e+01 < Energy of MO: 3 occ -5.653717e-01 -1.538467e+01 < Energy of MO: 4 occ -4.989722e-01 -1.357783e+01 < Energy of MO: 5 occ -4.421119e-01 -1.203057e+01 < Energy of MO: 6 occ -4.378590e-01 -1.191485e+01 < Energy of MO: 7 unocc 1.453597e-01 3.955471e+00 < Energy of MO: 8 unocc 1.478249e-01 4.022552e+00 < Energy of MO: 9 unocc 1.508733e-01 4.105504e+00 < Energy of MO: 10 unocc 1.548085e-01 4.212587e+00 < Energy of MO: 11 unocc 1.732411e-01 4.714168e+00 < Energy of MO: 12 unocc 1.806441e-01 4.915616e+00 < Energy of MO: 13 unocc 1.839025e-01 5.004282e+00 > Energy of MO: 0 occ -3.497052e+00 -9.516038e+01 > Energy of MO: 1 occ -3.053191e+00 -8.308223e+01 > Energy of MO: 2 occ -2.775556e+00 -7.552733e+01 > Energy of MO: 3 occ -2.773839e+00 -7.548061e+01 > Energy of MO: 4 occ -2.677510e+00 -7.285934e+01 > Energy of MO: 5 occ -2.619512e+00 -7.128112e+01 > Energy of MO: 6 occ -2.554169e+00 -6.950303e+01 > Energy of MO: 7 unocc -2.493863e+00 -6.786200e+01 > Energy of MO: 8 unocc -2.472863e+00 -6.729057e+01 > Energy of MO: 9 unocc -2.471504e+00 -6.725360e+01 > Energy of MO: 10 unocc -2.408741e+00 -6.554570e+01 > Energy of MO: 11 unocc -2.069090e+00 -5.630326e+01 > Energy of MO: 12 unocc -2.012355e+00 -5.475940e+01 > Energy of MO: 13 unocc -1.993471e+00 -5.424554e+01 < Electronic energy(SCF): -1.212493e+01 -3.299388e+02 > Electronic energy(SCF): 4.050411e+00 1.102182e+02 < Core repulsion energy: 2.189056e+01 5.956771e+02 > Core repulsion energy: 2.183771e+01 5.942391e+02 < Total Dipole moment(SCF): -4.878641e-02 -1.636788e-02 3.994702e-02 6.514434e-02 -1.240027e-01 -4.160300e-02 1.015352e-01 1.655804e-01 > Total Dipole moment(SCF): 6.641369e+00 -1.593613e-01 3.157908e-02 6.643356e+00 1.688068e+01 -4.050561e-01 8.026604e-02 1.688573e+01 < Electronic Dipole moment(SCF): -1.765373e-03 4.285062e-02 7.698524e-03 4.357246e-02 -4.487132e-03 1.089154e-01 1.956770e-02 1.107502e-01 > Electronic Dipole moment(SCF): 6.686521e+00 -1.462942e-01 1.815720e-02 6.688146e+00 1.699545e+01 -3.718429e-01 4.615101e-02 1.699958e+01 < Core Dipole moment: -4.702103e-02 -5.921850e-02 3.224849e-02 8.220568e-02 -1.195156e-01 -1.505184e-01 8.196751e-02 2.089460e-01 > Core Dipole moment: -4.515237e-02 -1.306707e-02 1.342188e-02 4.888386e-02 -1.147659e-01 -3.321319e-02 3.411503e-02 1.242504e-01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.182050e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.149962e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 4.175410e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 3.624554e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 3.772826e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 3.790192e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 3.956620e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 4.000514e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -7.102100e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.536237e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Core repulsion: 2.190779e+01 5.961461e+02 > Core repulsion: 2.183771e+01 5.942391e+02 < (inc. core rep.): -1.212575e+01 -3.299611e+02 > (inc. core rep.): 4.050411e+00 1.102182e+02 < Atom coordinates: 0 C 1.179654e-04 4.070798e-02 -1.188489e-03 6.242460e-05 2.154173e-02 -6.289213e-04 < Atom coordinates: 1 C 2.822991e+00 -2.543244e-02 2.590963e-03 1.493862e+00 -1.345827e-02 1.371079e-03 < Atom coordinates: 2 H -6.612862e-01 1.970307e+00 7.012371e-04 -3.499376e-01 1.042642e+00 3.710787e-04 < Atom coordinates: 3 H -6.954902e-01 -9.806890e-01 -1.739737e+00 -3.680376e-01 -5.189583e-01 -9.206289e-01 < Atom coordinates: 4 H -6.990807e-01 -9.812559e-01 1.702589e+00 -3.699376e-01 -5.192583e-01 9.009711e-01 < Atom coordinates: 5 H 3.496182e+00 8.986313e-01 -1.667799e+00 1.850100e+00 4.755352e-01 -8.825614e-01 < Atom coordinates: 6 H 3.458317e+00 9.931300e-01 1.718462e+00 1.830062e+00 5.255417e-01 9.093711e-01 < Atom coordinates: 7 H 3.515009e+00 -1.962591e+00 -1.188489e-03 1.860062e+00 -1.038558e+00 -6.289213e-04 > Atom coordinates: 0 C 1.102562e-03 3.790383e-02 -1.740208e-03 5.834506e-04 2.005784e-02 -9.208787e-04 > Atom coordinates: 1 C 2.823976e+00 -2.823659e-02 2.039244e-03 1.494383e+00 -1.494216e-02 1.079121e-03 > Atom coordinates: 2 H -6.603016e-01 1.967503e+00 1.495177e-04 -3.494165e-01 1.041158e+00 7.912134e-05 > Atom coordinates: 3 H -6.945056e-01 -9.834932e-01 -1.740288e+00 -3.675165e-01 -5.204422e-01 -9.209209e-01 > Atom coordinates: 4 H -6.980961e-01 -9.840601e-01 1.702037e+00 -3.694165e-01 -5.207422e-01 9.006791e-01 > Atom coordinates: 5 H 3.500686e+00 9.827669e-01 -1.703817e+00 1.852483e+00 5.200578e-01 -9.016209e-01 > Atom coordinates: 6 H 3.426400e+00 9.870640e-01 1.769840e+00 1.813173e+00 5.223318e-01 9.365589e-01 > Atom coordinates: 7 H 3.515993e+00 -1.965395e+00 -1.740208e-03 1.860583e+00 -1.040042e+00 -9.208787e-04 < Energy of MO: 0 occ -1.267163e+00 -3.448155e+01 < Energy of MO: 1 occ -8.273984e-01 -2.251484e+01 < Energy of MO: 2 occ -5.672060e-01 -1.543458e+01 < Energy of MO: 3 occ -5.623284e-01 -1.530186e+01 < Energy of MO: 4 occ -4.992229e-01 -1.358466e+01 < Energy of MO: 5 occ -4.426537e-01 -1.204532e+01 < Energy of MO: 6 occ -4.357286e-01 -1.185687e+01 < Energy of MO: 7 unocc 1.407026e-01 3.828743e+00 < Energy of MO: 8 unocc 1.478798e-01 4.024046e+00 < Energy of MO: 9 unocc 1.506241e-01 4.098724e+00 < Energy of MO: 10 unocc 1.551403e-01 4.221617e+00 < Energy of MO: 11 unocc 1.738838e-01 4.731657e+00 < Energy of MO: 12 unocc 1.793866e-01 4.881397e+00 < Energy of MO: 13 unocc 1.842203e-01 5.012930e+00 > Energy of MO: 0 occ -3.480780e+00 -9.471759e+01 > Energy of MO: 1 occ -3.039041e+00 -8.269716e+01 > Energy of MO: 2 occ -2.761135e+00 -7.513492e+01 > Energy of MO: 3 occ -2.760091e+00 -7.510651e+01 > Energy of MO: 4 occ -2.662147e+00 -7.244129e+01 > Energy of MO: 5 occ -2.604947e+00 -7.088479e+01 > Energy of MO: 6 occ -2.544835e+00 -6.924904e+01 > Energy of MO: 7 unocc -2.482971e+00 -6.756561e+01 > Energy of MO: 8 unocc -2.459719e+00 -6.693290e+01 > Energy of MO: 9 unocc -2.458182e+00 -6.689106e+01 > Energy of MO: 10 unocc -2.391543e+00 -6.507772e+01 > Energy of MO: 11 unocc -2.054372e+00 -5.590276e+01 > Energy of MO: 12 unocc -1.995016e+00 -5.428758e+01 > Energy of MO: 13 unocc -1.975366e+00 -5.375288e+01 < Electronic energy(SCF): -1.212315e+01 -3.298903e+02 > Electronic energy(SCF): 3.921177e+00 1.067015e+02 < Core repulsion energy: 2.184911e+01 5.945493e+02 > Core repulsion energy: 2.187415e+01 5.952307e+02 < Total Dipole moment(SCF): -1.820808e-01 -4.350650e-02 -1.929087e-02 1.881977e-01 -4.628033e-01 -1.105825e-01 -4.903251e-02 4.783509e-01 > Total Dipole moment(SCF): 6.735856e+00 -1.812527e-01 -3.278114e-02 6.738374e+00 1.712084e+01 -4.606985e-01 -8.332137e-02 1.712724e+01 < Electronic Dipole moment(SCF): -1.464263e-01 5.775406e-02 5.722077e-04 1.574056e-01 -3.721785e-01 1.467962e-01 1.454407e-03 4.000851e-01 > Electronic Dipole moment(SCF): 6.790892e+00 -1.620867e-01 -2.429472e-03 6.792827e+00 1.726073e+01 -4.119833e-01 -6.175103e-03 1.726565e+01 < Core Dipole moment: -3.565454e-02 -1.012606e-01 -1.986308e-02 1.091764e-01 -9.062481e-02 -2.573787e-01 -5.048692e-02 2.774988e-01 > Core Dipole moment: -5.503578e-02 -1.916603e-02 -3.035167e-02 6.570766e-02 -1.398870e-01 -4.871520e-02 -7.714626e-02 1.670123e-01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.178326e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.143991e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 4.343771e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 3.702581e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 3.668460e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 3.632136e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 3.860356e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 4.015868e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -7.751333e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.540692e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Core repulsion: 2.190779e+01 5.961461e+02 > Core repulsion: 2.187415e+01 5.952307e+02 < (inc. core rep.): -1.212575e+01 -3.299611e+02 > (inc. core rep.): 3.921177e+00 1.067015e+02 < Atom coordinates: 0 C 1.179654e-04 4.070798e-02 -1.188489e-03 6.242460e-05 2.154173e-02 -6.289213e-04 < Atom coordinates: 1 C 2.822991e+00 -2.543244e-02 2.590963e-03 1.493862e+00 -1.345827e-02 1.371079e-03 < Atom coordinates: 2 H -6.612862e-01 1.970307e+00 7.012371e-04 -3.499376e-01 1.042642e+00 3.710787e-04 < Atom coordinates: 3 H -6.954902e-01 -9.806890e-01 -1.739737e+00 -3.680376e-01 -5.189583e-01 -9.206289e-01 < Atom coordinates: 4 H -6.990807e-01 -9.812559e-01 1.702589e+00 -3.699376e-01 -5.192583e-01 9.009711e-01 < Atom coordinates: 5 H 3.496182e+00 8.986313e-01 -1.667799e+00 1.850100e+00 4.755352e-01 -8.825614e-01 < Atom coordinates: 6 H 3.458317e+00 9.931300e-01 1.718462e+00 1.830062e+00 5.255417e-01 9.093711e-01 < Atom coordinates: 7 H 3.515009e+00 -1.962591e+00 -1.188489e-03 1.860062e+00 -1.038558e+00 -6.289213e-04 > Atom coordinates: 0 C 1.726483e-03 3.828884e-02 1.023135e-03 9.136155e-04 2.026158e-02 5.414196e-04 > Atom coordinates: 1 C 2.824599e+00 -2.785157e-02 4.802587e-03 1.494714e+00 -1.473842e-02 2.541420e-03 > Atom coordinates: 2 H -6.596777e-01 1.967888e+00 2.912861e-03 -3.490864e-01 1.041362e+00 1.541420e-03 > Atom coordinates: 3 H -6.938817e-01 -9.831081e-01 -1.737525e+00 -3.671864e-01 -5.202384e-01 -9.194586e-01 > Atom coordinates: 4 H -7.160905e-01 -9.951642e-01 1.622340e+00 -3.789388e-01 -5.266182e-01 8.585053e-01 > Atom coordinates: 5 H 3.501310e+00 9.831519e-01 -1.701053e+00 1.852814e+00 5.202616e-01 -9.001586e-01 > Atom coordinates: 6 H 3.427024e+00 9.874491e-01 1.772603e+00 1.813503e+00 5.225355e-01 9.380212e-01 > Atom coordinates: 7 H 3.516617e+00 -1.965010e+00 1.023135e-03 1.860914e+00 -1.039838e+00 5.414196e-04 < Energy of MO: 0 occ -1.265566e+00 -3.443808e+01 < Energy of MO: 1 occ -8.269457e-01 -2.250252e+01 < Energy of MO: 2 occ -5.664344e-01 -1.541359e+01 < Energy of MO: 3 occ -5.618235e-01 -1.528812e+01 < Energy of MO: 4 occ -4.993953e-01 -1.358935e+01 < Energy of MO: 5 occ -4.415345e-01 -1.201486e+01 < Energy of MO: 6 occ -4.361762e-01 -1.186905e+01 < Energy of MO: 7 unocc 1.409821e-01 3.836348e+00 < Energy of MO: 8 unocc 1.461115e-01 3.975928e+00 < Energy of MO: 9 unocc 1.499630e-01 4.080732e+00 < Energy of MO: 10 unocc 1.560123e-01 4.245345e+00 < Energy of MO: 11 unocc 1.730921e-01 4.710112e+00 < Energy of MO: 12 unocc 1.800516e-01 4.899494e+00 < Energy of MO: 13 unocc 1.834913e-01 4.993092e+00 > Energy of MO: 0 occ -3.496415e+00 -9.514305e+01 > Energy of MO: 1 occ -3.052460e+00 -8.306234e+01 > Energy of MO: 2 occ -2.773687e+00 -7.547646e+01 > Energy of MO: 3 occ -2.772786e+00 -7.545194e+01 > Energy of MO: 4 occ -2.675349e+00 -7.280052e+01 > Energy of MO: 5 occ -2.619952e+00 -7.129309e+01 > Energy of MO: 6 occ -2.554245e+00 -6.950510e+01 > Energy of MO: 7 unocc -2.493923e+00 -6.786364e+01 > Energy of MO: 8 unocc -2.471759e+00 -6.726052e+01 > Energy of MO: 9 unocc -2.469238e+00 -6.719193e+01 > Energy of MO: 10 unocc -2.403915e+00 -6.541438e+01 > Energy of MO: 11 unocc -2.066936e+00 -5.624463e+01 > Energy of MO: 12 unocc -2.005169e+00 -5.456386e+01 > Energy of MO: 13 unocc -2.003906e+00 -5.452950e+01 < Electronic energy(SCF): -1.212305e+01 -3.298876e+02 > Electronic energy(SCF): 4.041563e+00 1.099774e+02 < Core repulsion energy: 2.182517e+01 5.938980e+02 > Core repulsion energy: 2.190796e+01 5.961506e+02 < Total Dipole moment(SCF): -1.988183e-01 -6.746960e-02 8.942222e-02 2.282043e-01 -5.053459e-01 -1.714907e-01 2.272886e-01 5.800376e-01 > Total Dipole moment(SCF): 6.746283e+00 -1.613276e-01 -1.333200e-02 6.748225e+00 1.714734e+01 -4.100538e-01 -3.388656e-02 1.715228e+01 < Electronic Dipole moment(SCF): -1.442042e-01 1.273799e-02 3.881308e-02 1.498785e-01 -3.665306e-01 3.237675e-02 9.865304e-02 3.809532e-01 > Electronic Dipole moment(SCF): 6.756124e+00 -1.421992e-01 4.207824e-02 6.757752e+00 1.717236e+01 -3.614343e-01 1.069522e-01 1.717649e+01 < Core Dipole moment: -5.461415e-02 -8.020759e-02 5.060913e-02 1.094406e-01 -1.388153e-01 -2.038674e-01 1.286356e-01 2.781703e-01 > Core Dipole moment: -9.840996e-03 -1.912840e-02 -5.541024e-02 5.943934e-02 -2.501332e-02 -4.861954e-02 -1.408388e-01 1.510798e-01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.180522e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.135101e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 4.140258e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 3.684584e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 3.809304e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 3.623675e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 3.881105e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 4.017307e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -7.419312e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.545003e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Core repulsion: 2.190779e+01 5.961461e+02 > Core repulsion: 2.187415e+01 5.952307e+02 < (inc. core rep.): -1.212575e+01 -3.299611e+02 > (inc. core rep.): 3.921177e+00 1.067015e+02 < Atom coordinates: 0 C 1.179654e-04 4.070798e-02 -1.188489e-03 6.242460e-05 2.154173e-02 -6.289213e-04 < Atom coordinates: 1 C 2.822991e+00 -2.543244e-02 2.590963e-03 1.493862e+00 -1.345827e-02 1.371079e-03 < Atom coordinates: 2 H -6.612862e-01 1.970307e+00 7.012371e-04 -3.499376e-01 1.042642e+00 3.710787e-04 < Atom coordinates: 3 H -6.954902e-01 -9.806890e-01 -1.739737e+00 -3.680376e-01 -5.189583e-01 -9.206289e-01 < Atom coordinates: 4 H -6.990807e-01 -9.812559e-01 1.702589e+00 -3.699376e-01 -5.192583e-01 9.009711e-01 < Atom coordinates: 5 H 3.496182e+00 8.986313e-01 -1.667799e+00 1.850100e+00 4.755352e-01 -8.825614e-01 < Atom coordinates: 6 H 3.458317e+00 9.931300e-01 1.718462e+00 1.830062e+00 5.255417e-01 9.093711e-01 < Atom coordinates: 7 H 3.515009e+00 -1.962591e+00 -1.188489e-03 1.860062e+00 -1.038558e+00 -6.289213e-04 > Atom coordinates: 0 C 1.726483e-03 3.828884e-02 1.023135e-03 9.136155e-04 2.026158e-02 5.414196e-04 > Atom coordinates: 1 C 2.824599e+00 -2.785157e-02 4.802587e-03 1.494714e+00 -1.473842e-02 2.541420e-03 > Atom coordinates: 2 H -6.596777e-01 1.967888e+00 2.912861e-03 -3.490864e-01 1.041362e+00 1.541420e-03 > Atom coordinates: 3 H -6.938817e-01 -9.831081e-01 -1.737525e+00 -3.671864e-01 -5.202384e-01 -9.194586e-01 > Atom coordinates: 4 H -7.160905e-01 -9.951642e-01 1.622340e+00 -3.789388e-01 -5.266182e-01 8.585053e-01 > Atom coordinates: 5 H 3.501310e+00 9.831519e-01 -1.701053e+00 1.852814e+00 5.202616e-01 -9.001586e-01 > Atom coordinates: 6 H 3.427024e+00 9.874491e-01 1.772603e+00 1.813503e+00 5.225355e-01 9.380212e-01 > Atom coordinates: 7 H 3.516617e+00 -1.965010e+00 1.023135e-03 1.860914e+00 -1.039838e+00 5.414196e-04 < Energy of MO: 0 occ -1.269293e+00 -3.453949e+01 < Energy of MO: 1 occ -8.297112e-01 -2.257777e+01 < Energy of MO: 2 occ -5.666672e-01 -1.541992e+01 < Energy of MO: 3 occ -5.640918e-01 -1.534984e+01 < Energy of MO: 4 occ -4.996845e-01 -1.359722e+01 < Energy of MO: 5 occ -4.420741e-01 -1.202954e+01 < Energy of MO: 6 occ -4.381067e-01 -1.192159e+01 < Energy of MO: 7 unocc 1.457831e-01 3.966993e+00 < Energy of MO: 8 unocc 1.480118e-01 4.027638e+00 < Energy of MO: 9 unocc 1.506276e-01 4.098819e+00 < Energy of MO: 10 unocc 1.551598e-01 4.222148e+00 < Energy of MO: 11 unocc 1.739130e-01 4.732453e+00 < Energy of MO: 12 unocc 1.802438e-01 4.904722e+00 < Energy of MO: 13 unocc 1.836537e-01 4.997511e+00 > Energy of MO: 0 occ -3.485948e+00 -9.485823e+01 > Energy of MO: 1 occ -3.045338e+00 -8.286852e+01 > Energy of MO: 2 occ -2.765654e+00 -7.525787e+01 > Energy of MO: 3 occ -2.763433e+00 -7.519745e+01 > Energy of MO: 4 occ -2.667620e+00 -7.259021e+01 > Energy of MO: 5 occ -2.609859e+00 -7.101845e+01 > Energy of MO: 6 occ -2.548502e+00 -6.934884e+01 > Energy of MO: 7 unocc -2.486641e+00 -6.766548e+01 > Energy of MO: 8 unocc -2.464155e+00 -6.705359e+01 > Energy of MO: 9 unocc -2.462701e+00 -6.701405e+01 > Energy of MO: 10 unocc -2.396532e+00 -6.521347e+01 > Energy of MO: 11 unocc -2.059383e+00 -5.603910e+01 > Energy of MO: 12 unocc -2.000129e+00 -5.442671e+01 > Energy of MO: 13 unocc -1.981529e+00 -5.392059e+01 < Electronic energy(SCF): -1.212612e+01 -3.299710e+02 > Electronic energy(SCF): 3.964267e+00 1.078741e+02 < Core repulsion energy: 2.188459e+01 5.955148e+02 > Core repulsion energy: 2.187367e+01 5.952177e+02 < Total Dipole moment(SCF): -7.120117e-02 -2.112740e-02 1.872389e-02 7.659345e-02 -1.809753e-01 -5.370052e-02 4.759138e-02 1.946812e-01 > Total Dipole moment(SCF): 6.715396e+00 -1.588733e-01 -1.558894e-02 6.717293e+00 1.706884e+01 -4.038156e-01 -3.962314e-02 1.707366e+01 < Electronic Dipole moment(SCF): -5.042263e-02 3.509052e-02 2.732469e-02 6.723411e-02 -1.281616e-01 8.919123e-02 6.945246e-02 1.708921e-01 > Electronic Dipole moment(SCF): 6.749046e+00 -1.523063e-01 5.985690e-03 6.750767e+00 1.715437e+01 -3.871240e-01 1.521411e-02 1.715874e+01 < Core Dipole moment: -2.077854e-02 -5.621793e-02 -8.600808e-03 6.054896e-02 -5.281379e-02 -1.428917e-01 -2.186108e-02 1.539001e-01 > Core Dipole moment: -3.365013e-02 -6.566979e-03 -2.157463e-02 4.050829e-02 -8.553012e-02 -1.669160e-02 -5.483725e-02 1.029618e-01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.165800e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.148723e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 4.161294e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 3.660298e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 3.771632e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 3.671011e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 3.903540e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 3.977455e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -7.514964e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.534711e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Core repulsion: 2.188459e+01 5.955148e+02 > Core repulsion: 2.187415e+01 5.952307e+02 < (inc. core rep.): -1.212612e+01 -3.299710e+02 > (inc. core rep.): 3.921177e+00 1.067015e+02 < Atom coordinates: 0 C -4.361129e-04 4.062786e-02 -3.499568e-04 -2.307810e-04 2.149934e-02 -1.851892e-04 < Atom coordinates: 1 C 2.822437e+00 -2.551255e-02 3.429496e-03 1.493569e+00 -1.350066e-02 1.814811e-03 < Atom coordinates: 2 H -6.618403e-01 1.970227e+00 1.539769e-03 -3.502308e-01 1.042599e+00 8.148108e-04 < Atom coordinates: 3 H -6.960443e-01 -9.807691e-01 -1.738898e+00 -3.683308e-01 -5.190007e-01 -9.201852e-01 < Atom coordinates: 4 H -6.996348e-01 -9.813360e-01 1.703427e+00 -3.702308e-01 -5.193007e-01 9.014148e-01 < Atom coordinates: 5 H 3.512162e+00 9.009419e-01 -1.691983e+00 1.858556e+00 4.767579e-01 -8.953590e-01 < Atom coordinates: 6 H 3.457763e+00 9.930498e-01 1.719301e+00 1.829769e+00 5.254993e-01 9.098148e-01 < Atom coordinates: 7 H 3.514455e+00 -1.962671e+00 -3.499568e-04 1.859769e+00 -1.038601e+00 -1.851892e-04 > Atom coordinates: 0 C 1.726483e-03 3.828884e-02 1.023135e-03 9.136155e-04 2.026158e-02 5.414196e-04 > Atom coordinates: 1 C 2.824599e+00 -2.785157e-02 4.802587e-03 1.494714e+00 -1.473842e-02 2.541420e-03 > Atom coordinates: 2 H -6.596777e-01 1.967888e+00 2.912861e-03 -3.490864e-01 1.041362e+00 1.541420e-03 > Atom coordinates: 3 H -6.938817e-01 -9.831081e-01 -1.737525e+00 -3.671864e-01 -5.202384e-01 -9.194586e-01 > Atom coordinates: 4 H -7.160905e-01 -9.951642e-01 1.622340e+00 -3.789388e-01 -5.266182e-01 8.585053e-01 > Atom coordinates: 5 H 3.501310e+00 9.831519e-01 -1.701053e+00 1.852814e+00 5.202616e-01 -9.001586e-01 > Atom coordinates: 6 H 3.427024e+00 9.874491e-01 1.772603e+00 1.813503e+00 5.225355e-01 9.380212e-01 > Atom coordinates: 7 H 3.516617e+00 -1.965010e+00 1.023135e-03 1.860914e+00 -1.039838e+00 5.414196e-04 --------------------------------------------------- --------- Test of PM3/CIS-singlet-MC ---------- --------- Without Davidson for the CIS ---------- --------------------------------------------------- >>> C2H6 <<< MPI processes: 1 MKL_NUM_THREADS:1 OMP_NUM_THREADS:1 command: ../src/molds < c2h6_pm3_directCIS_singlet_MC.in > temp.dat command: diff c2h6_pm3_directCIS_singlet_MC.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < Energy of MO: 0 occ -1.267346e+00 -3.448652e+01 < Energy of MO: 1 occ -8.274441e-01 -2.251608e+01 < Energy of MO: 2 occ -5.676823e-01 -1.544755e+01 < Energy of MO: 3 occ -5.623206e-01 -1.530165e+01 < Energy of MO: 4 occ -4.990213e-01 -1.357917e+01 < Energy of MO: 5 occ -4.428108e-01 -1.204959e+01 < Energy of MO: 6 occ -4.364713e-01 -1.187708e+01 < Energy of MO: 7 unocc 1.458240e-01 3.968104e+00 < Energy of MO: 8 unocc 1.466731e-01 3.991211e+00 < Energy of MO: 9 unocc 1.509548e-01 4.107723e+00 < Energy of MO: 10 unocc 1.540652e-01 4.192360e+00 < Energy of MO: 11 unocc 1.736394e-01 4.725006e+00 < Energy of MO: 12 unocc 1.783150e-01 4.852237e+00 < Energy of MO: 13 unocc 1.840269e-01 5.007667e+00 > Energy of MO: 0 occ -3.510045e+00 -9.551394e+01 > Energy of MO: 1 occ -3.065410e+00 -8.341473e+01 > Energy of MO: 2 occ -2.785450e+00 -7.579655e+01 > Energy of MO: 3 occ -2.783610e+00 -7.574649e+01 > Energy of MO: 4 occ -2.689211e+00 -7.317775e+01 > Energy of MO: 5 occ -2.630753e+00 -7.158701e+01 > Energy of MO: 6 occ -2.562924e+00 -6.974127e+01 > Energy of MO: 7 unocc -2.502274e+00 -6.809087e+01 > Energy of MO: 8 unocc -2.483355e+00 -6.757607e+01 > Energy of MO: 9 unocc -2.481353e+00 -6.752159e+01 > Energy of MO: 10 unocc -2.419834e+00 -6.584756e+01 > Energy of MO: 11 unocc -2.080647e+00 -5.661773e+01 > Energy of MO: 12 unocc -2.024323e+00 -5.508507e+01 > Energy of MO: 13 unocc -2.005299e+00 -5.456740e+01 < Electronic energy(SCF): -1.212596e+01 -3.299667e+02 > Electronic energy(SCF): 4.144028e+00 1.127656e+02 < Total Dipole moment(SCF): -1.756247e-02 -3.270272e-02 -1.363573e-02 3.954543e-02 -4.463936e-02 -8.312204e-02 -3.465858e-02 1.005145e-01 > Total Dipole moment(SCF): 6.569508e+00 -1.642166e-01 -1.821230e-02 6.571585e+00 1.669803e+01 -4.173971e-01 -4.629105e-02 1.670331e+01 < Electronic Dipole moment(SCF): 1.012444e-02 -2.136713e-02 5.086683e-04 2.364989e-02 2.573377e-02 -5.430985e-02 1.292906e-03 6.011205e-02 > Electronic Dipole moment(SCF): 6.597195e+00 -1.528810e-01 -4.067894e-03 6.598967e+00 1.676840e+01 -3.885849e-01 -1.033956e-02 1.677291e+01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.174044e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.159704e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 4.160154e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 3.677095e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 3.744781e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 3.752872e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 3.744436e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 4.258139e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -6.642274e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.524534e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Excitation energies: 1 2.692493e-01 7.326706e+00 -6.090879e-01 (6 -> 8) < Excitation energies: 2 2.853618e-01 7.765152e+00 8.573696e-01 (6 -> 7) < Excitation energies: 3 2.895809e-01 7.879962e+00 -7.894735e-01 (5 -> 7) < Excitation energies: 4 2.934327e-01 7.984775e+00 7.664218e-01 (6 -> 10) < Excitation energies: 5 2.951240e-01 8.030797e+00 5.755698e-01 (6 -> 12) < Excitation energies: 6 3.012362e-01 8.197119e+00 5.901889e-01 (5 -> 13) < Excitation energies: 7 3.232280e-01 8.795551e+00 7.109278e-01 (6 -> 9) < Excitation energies: 8 3.247585e-01 8.837200e+00 8.508117e-01 (4 -> 7) < Excitation energies: 9 3.350517e-01 9.117294e+00 8.497680e-01 (6 -> 11) < Excitation energies: 10 3.402924e-01 9.259902e+00 8.920155e-01 (5 -> 11) < Excitation energies: 11 3.425944e-01 9.322544e+00 5.908558e-01 (5 -> 9) < Excitation energies: 12 3.464747e-01 9.428131e+00 5.803904e-01 (5 -> 8) < Excitation energies: 13 3.490881e-01 9.499246e+00 6.903454e-01 (5 -> 12) < Excitation energies: 14 3.606868e-01 9.814866e+00 5.942548e-01 (6 -> 12) < Excitation energies: 15 3.618430e-01 9.846328e+00 6.409886e-01 (6 -> 13) < Excitation energies: 16 3.879885e-01 1.055779e+01 8.831510e-01 (4 -> 8) < Excitation energies: 17 3.940770e-01 1.072347e+01 8.997927e-01 (4 -> 9) < Excitation energies: 18 4.002150e-01 1.089049e+01 8.967807e-01 (4 -> 10) < Excitation energies: 19 4.018487e-01 1.093495e+01 9.719655e-01 (4 -> 12) < Excitation energies: 20 4.052586e-01 1.102774e+01 9.665813e-01 (4 -> 13) < Excitation energies: 21 4.123003e-01 1.121935e+01 8.585628e-01 (4 -> 11) < Excitation energies: 22 4.336865e-01 1.180131e+01 -7.758796e-01 (3 -> 7) < Excitation energies: 23 4.391969e-01 1.195125e+01 7.673005e-01 (2 -> 7) < Excitation energies: 24 4.635314e-01 1.261343e+01 8.269670e-01 (3 -> 8) < Excitation energies: 25 4.691340e-01 1.276589e+01 7.569170e-01 (3 -> 9) < Excitation energies: 26 4.719833e-01 1.284342e+01 7.527175e-01 (2 -> 8) < Excitation energies: 27 4.755831e-01 1.294138e+01 8.423186e-01 (2 -> 9) < Excitation energies: 28 4.765290e-01 1.296712e+01 8.264832e-01 (3 -> 10) < Excitation energies: 29 4.811608e-01 1.309316e+01 6.626313e-01 (2 -> 10) < Excitation energies: 30 4.873764e-01 1.326229e+01 5.356953e-01 (3 -> 12) < Excitation energies: 31 4.887782e-01 1.330044e+01 7.903449e-01 (3 -> 11) < Excitation energies: 32 4.931974e-01 1.342069e+01 8.266399e-01 (2 -> 11) < Excitation energies: 33 4.949827e-01 1.346927e+01 -7.421999e-01 (2 -> 12) < Excitation energies: 34 5.032875e-01 1.369526e+01 7.210432e-01 (2 -> 13) < Excitation energies: 35 5.036422e-01 1.370491e+01 6.324255e-01 (3 -> 13) < Excitation energies: 36 7.092532e-01 1.929992e+01 9.173550e-01 (1 -> 7) < Excitation energies: 37 7.140467e-01 1.943036e+01 9.307018e-01 (1 -> 8) < Excitation energies: 38 7.171695e-01 1.951533e+01 9.462074e-01 (1 -> 9) < Excitation energies: 39 7.269535e-01 1.978157e+01 9.547449e-01 (1 -> 10) < Excitation energies: 40 7.439535e-01 2.024417e+01 9.833087e-01 (1 -> 12) < Excitation energies: 41 7.468233e-01 2.032226e+01 9.741888e-01 (1 -> 11) < Excitation energies: 42 7.477853e-01 2.034844e+01 9.754320e-01 (1 -> 13) < Excitation energies: 43 1.107625e+00 3.014025e+01 -7.755024e-01 (0 -> 7) < Excitation energies: 44 1.149009e+00 3.126638e+01 9.354525e-01 (0 -> 8) < Excitation energies: 45 1.152999e+00 3.137495e+01 9.464152e-01 (0 -> 9) < Excitation energies: 46 1.162344e+00 3.162924e+01 9.557928e-01 (0 -> 10) < Excitation energies: 47 1.171343e+00 3.187412e+01 8.386448e-01 (0 -> 11) < Excitation energies: 48 1.176330e+00 3.200982e+01 9.933799e-01 (0 -> 12) < Excitation energies: 49 1.181425e+00 3.214846e+01 9.928423e-01 (0 -> 13) > Excitation energies: 1 -5.303959e-02 -1.443292e+00 1.214425e-03 (6 -> 7) > Excitation energies: 2 -3.826123e-02 -1.041149e+00 2.816008e-02 (6 -> 7) > Excitation energies: 3 -1.758898e-02 -4.786244e-01 1.979767e-02 (6 -> 8) > Excitation energies: 4 2.750948e-02 7.485770e-01 9.723150e-01 (6 -> 7) > Excitation energies: 5 4.169096e-02 1.134478e+00 9.453740e-01 (6 -> 8) > Excitation energies: 6 4.277136e-02 1.163877e+00 9.455202e-01 (6 -> 9) > Excitation energies: 7 8.157242e-02 2.219716e+00 2.220605e-02 (6 -> 7) > Excitation energies: 8 8.445842e-02 2.298249e+00 9.613951e-02 (6 -> 7) > Excitation energies: 9 1.545061e-01 4.204360e+00 8.909494e-02 (6 -> 11) > Excitation energies: 10 1.907243e-01 5.189914e+00 3.785990e-02 (6 -> 8) > Excitation energies: 11 1.923020e-01 5.232845e+00 3.954327e-02 (6 -> 9) > Excitation energies: 12 2.036665e-01 5.542093e+00 1.598197e-01 (6 -> 10) > Excitation energies: 13 2.584249e-01 7.032155e+00 9.194840e-01 (5 -> 11) > Excitation energies: 14 2.780443e-01 7.566032e+00 5.325486e-02 (5 -> 11) > Excitation energies: 15 2.810220e-01 7.647060e+00 1.089223e-01 (5 -> 11) > Excitation energies: 16 2.986250e-01 8.126066e+00 3.951398e-01 (5 -> 12) > Excitation energies: 17 2.998558e-01 8.159556e+00 7.280660e-01 (5 -> 12) > Excitation energies: 18 3.007711e-01 8.184463e+00 -1.782898e-01 (5 -> 13) > Excitation energies: 19 3.009903e-01 8.190428e+00 4.142595e-01 (5 -> 12) > Excitation energies: 20 3.025964e-01 8.234133e+00 4.004886e-01 (5 -> 13) > Excitation energies: 21 3.030874e-01 8.247495e+00 5.716154e-01 (5 -> 13) > Excitation energies: 22 3.391970e-01 9.230093e+00 5.650921e-01 (6 -> 11) > Excitation energies: 23 3.492974e-01 9.504943e+00 9.277702e-01 (6 -> 12) > Excitation energies: 24 3.623146e-01 9.859161e+00 8.841939e-02 (5 -> 10) > Excitation energies: 25 3.682891e-01 1.002174e+01 8.816883e-01 (6 -> 13) > Excitation energies: 26 4.117865e-01 1.120537e+01 6.117353e-01 (6 -> 11) > Excitation energies: 27 4.886518e-01 1.329700e+01 2.652807e-01 (4 -> 11) > Excitation energies: 28 5.310270e-01 1.445009e+01 1.724768e-01 (4 -> 12) > Excitation energies: 29 5.483104e-01 1.492040e+01 8.499975e-02 (4 -> 11) > Excitation energies: 30 5.494074e-01 1.495026e+01 4.540571e-02 (4 -> 11) > Excitation energies: 31 5.599053e-01 1.523592e+01 9.224381e-01 (4 -> 11) > Excitation energies: 32 5.870227e-01 1.597383e+01 9.215673e-01 (4 -> 12) > Excitation energies: 33 6.041003e-01 1.643854e+01 9.251364e-01 (4 -> 13) > Excitation energies: 34 6.962321e-01 1.894559e+01 7.340718e-01 (3 -> 11) > Excitation energies: 35 7.015947e-01 1.909152e+01 7.329375e-01 (2 -> 11) > Excitation energies: 36 7.543925e-01 2.052823e+01 7.946493e-01 (3 -> 12) > Excitation energies: 37 7.578463e-01 2.062221e+01 7.937667e-01 (2 -> 12) > Excitation energies: 38 7.713604e-01 2.098995e+01 -7.287578e-01 (3 -> 13) > Excitation energies: 39 7.769700e-01 2.114260e+01 7.274521e-01 (2 -> 13) > Excitation energies: 40 8.677384e-01 2.361255e+01 9.337980e-01 (1 -> 11) > Excitation energies: 41 8.914251e-01 2.425711e+01 9.437601e-01 (1 -> 12) > Excitation energies: 42 9.104229e-01 2.477406e+01 9.219123e-01 (1 -> 13) > Excitation energies: 43 9.794645e-01 2.665280e+01 9.749269e-01 (0 -> 7) > Excitation energies: 44 1.009394e+00 2.746722e+01 9.933860e-01 (0 -> 8) > Excitation energies: 45 1.011013e+00 2.751128e+01 9.940338e-01 (0 -> 9) > Excitation energies: 46 1.044997e+00 2.843604e+01 9.850225e-01 (0 -> 10) > Excitation energies: 47 1.382207e+00 3.761207e+01 9.850134e-01 (0 -> 11) > Excitation energies: 48 1.427453e+00 3.884329e+01 9.787201e-01 (0 -> 12) > Excitation energies: 49 1.445876e+00 3.934459e+01 9.771652e-01 (0 -> 13) < Total dipole moment: 0 -1.756247e-02 -3.270272e-02 -1.363573e-02 3.954543e-02 -4.463936e-02 -8.312204e-02 -3.465858e-02 1.005145e-01 < Total dipole moment: 1 -2.481910e-02 -8.193952e-02 -1.653058e-02 8.719710e-02 -6.308388e-02 -2.082695e-01 -4.201655e-02 2.216330e-01 < Total dipole moment: 2 -3.897313e-02 -3.848382e-02 -3.566963e-02 6.536231e-02 -9.905982e-02 -9.781612e-02 -9.066318e-02 1.661344e-01 < Total dipole moment: 3 -9.143994e-02 -5.150514e-02 -4.032905e-02 1.124299e-01 -2.324172e-01 -1.309130e-01 -1.025062e-01 2.857683e-01 < Total dipole moment: 4 1.043005e-01 8.521569e-02 2.357815e-02 1.367342e-01 2.651054e-01 2.165967e-01 5.992968e-02 3.475437e-01 < Total dipole moment: 5 6.136801e-02 4.044671e-02 9.203236e-03 7.407205e-02 1.559820e-01 1.028053e-01 2.339230e-02 1.882724e-01 < Total dipole moment: 6 1.579476e-02 2.971093e-02 5.732276e-03 3.413316e-02 4.014628e-02 7.551766e-02 1.456999e-02 8.675785e-02 < Total dipole moment: 7 -1.877718e-02 -1.127666e-01 -9.607304e-03 1.147222e-01 -4.772683e-02 -2.866241e-01 -2.441933e-02 2.915948e-01 < Total dipole moment: 8 -1.021154e-01 -6.574314e-02 -5.457577e-02 1.331474e-01 -2.595516e-01 -1.671024e-01 -1.387178e-01 3.384271e-01 < Total dipole moment: 9 1.872865e-02 -1.616807e-02 -4.880447e-03 2.521880e-02 4.760350e-02 -4.109516e-02 -1.240486e-02 6.409981e-02 < Total dipole moment: 10 -3.567218e-02 -3.174745e-02 -5.693828e-03 4.809183e-02 -9.066965e-02 -8.069398e-02 -1.447227e-02 1.222373e-01 < Total dipole moment: 11 -4.608258e-02 -1.014867e-01 -1.989905e-02 1.132216e-01 -1.171302e-01 -2.579535e-01 -5.057834e-02 2.877806e-01 < Total dipole moment: 12 -2.256161e-02 -8.379659e-02 -1.780586e-02 8.858862e-02 -5.734591e-02 -2.129897e-01 -4.525799e-02 2.251698e-01 < Total dipole moment: 13 1.788377e-02 -2.108934e-02 -2.122683e-03 2.773257e-02 4.545601e-02 -5.360377e-02 -5.395323e-03 7.048917e-02 < Total dipole moment: 14 4.509204e-02 1.927922e-02 8.383813e-03 4.975207e-02 1.146126e-01 4.900290e-02 2.130953e-02 1.264572e-01 < Total dipole moment: 15 4.702750e-02 8.175319e-03 7.118331e-03 4.826067e-02 1.195320e-01 2.077959e-02 1.809300e-02 1.226664e-01 < Total dipole moment: 16 -6.418639e-02 -5.469067e-02 -5.516997e-02 1.007705e-01 -1.631456e-01 -1.390098e-01 -1.402281e-01 2.561330e-01 < Total dipole moment: 17 -5.675696e-02 -1.853971e-01 -7.156132e-03 1.940223e-01 -1.442618e-01 -4.712326e-01 -1.818908e-02 4.931556e-01 < Total dipole moment: 18 9.646258e-02 1.124838e-01 2.131851e-02 1.497067e-01 2.451835e-01 2.859053e-01 5.418626e-02 3.805167e-01 < Total dipole moment: 19 3.092566e-02 -2.606535e-02 -1.070249e-02 4.183709e-02 7.860519e-02 -6.625153e-02 -2.720302e-02 1.063393e-01 < Total dipole moment: 20 -3.169170e-02 -2.757919e-02 -1.563037e-02 4.482504e-02 -8.055229e-02 -7.009932e-02 -3.972845e-02 1.139339e-01 < Total dipole moment: 21 -4.544101e-02 -5.112496e-02 -2.245302e-02 7.199156e-02 -1.154996e-01 -1.299467e-01 -5.706990e-02 1.829843e-01 < Total dipole moment: 22 -1.370129e-01 -6.868753e-02 -3.641791e-02 1.575334e-01 -3.482520e-01 -1.745863e-01 -9.256510e-02 4.004100e-01 < Total dipole moment: 23 -8.037588e-02 -3.578590e-02 -5.086798e-02 1.016291e-01 -2.042952e-01 -9.095871e-02 -1.292935e-01 2.583153e-01 < Total dipole moment: 24 -8.605657e-02 -5.952327e-02 -3.675041e-02 1.109024e-01 -2.187340e-01 -1.512931e-01 -9.341025e-02 2.818859e-01 < Total dipole moment: 25 -7.589704e-02 -1.366126e-01 -9.352272e-03 1.565594e-01 -1.929111e-01 -3.472347e-01 -2.377111e-02 3.979343e-01 < Total dipole moment: 26 -6.082474e-02 -6.729329e-02 -3.836304e-02 9.848735e-02 -1.546011e-01 -1.710425e-01 -9.750914e-02 2.503299e-01 < Total dipole moment: 27 -5.179928e-02 -1.444904e-01 -1.103225e-02 1.538908e-01 -1.316607e-01 -3.672582e-01 -2.804119e-02 3.911514e-01 < Total dipole moment: 28 3.548421e-02 6.724772e-02 2.429402e-02 7.982220e-02 9.019189e-02 1.709267e-01 6.174926e-02 2.028878e-01 < Total dipole moment: 29 3.967060e-02 5.526455e-02 5.261469e-03 6.823203e-02 1.008326e-01 1.404685e-01 1.337332e-02 1.734286e-01 < Total dipole moment: 30 8.141835e-03 1.909074e-02 -1.735468e-04 2.075515e-02 2.069449e-02 4.852384e-02 -4.411120e-04 5.275433e-02 < Total dipole moment: 31 -6.886189e-02 -3.267510e-02 -8.116677e-03 7.665183e-02 -1.750295e-01 -8.305183e-02 -2.063054e-02 1.948296e-01 < Total dipole moment: 32 -2.994064e-02 -5.479513e-03 -2.328298e-02 3.832185e-02 -7.610153e-02 -1.392754e-02 -5.917946e-02 9.740445e-02 < Total dipole moment: 33 -1.369097e-02 -2.123413e-02 -1.105333e-02 2.757729e-02 -3.479898e-02 -5.397178e-02 -2.809477e-02 7.009449e-02 < Total dipole moment: 34 -2.260702e-02 -1.300922e-02 -1.064289e-02 2.817070e-02 -5.746132e-02 -3.306616e-02 -2.705153e-02 7.160279e-02 < Total dipole moment: 35 -2.377035e-02 -1.591624e-02 -7.711328e-03 2.962804e-02 -6.041822e-02 -4.045506e-02 -1.960024e-02 7.530699e-02 < Total dipole moment: 36 -8.084799e-02 -6.336854e-02 -5.646654e-02 1.172196e-01 -2.054951e-01 -1.610668e-01 -1.435237e-01 2.979426e-01 < Total dipole moment: 37 -3.972223e-02 -5.101624e-02 -5.460464e-02 8.462966e-02 -1.009639e-01 -1.296704e-01 -1.387912e-01 2.151072e-01 < Total dipole moment: 38 -2.205876e-02 -1.948506e-01 7.184167e-04 1.960966e-01 -5.606778e-02 -4.952610e-01 1.826034e-03 4.984279e-01 < Total dipole moment: 39 1.356997e-01 1.283428e-01 2.846139e-02 1.889348e-01 3.449144e-01 3.262150e-01 7.234164e-02 4.802244e-01 < Total dipole moment: 40 6.055888e-02 -2.439874e-02 -6.975164e-03 6.566071e-02 1.539253e-01 -6.201542e-02 -1.772910e-02 1.668929e-01 < Total dipole moment: 41 -1.172409e-03 -3.531115e-02 -1.084302e-02 3.695704e-02 -2.979966e-03 -8.975201e-02 -2.756022e-02 9.393545e-02 < Total dipole moment: 42 -1.348026e-03 -2.704361e-02 -1.076649e-02 2.913917e-02 -3.426341e-03 -6.873801e-02 -2.736569e-02 7.406440e-02 < Total dipole moment: 43 -1.152645e-01 -8.562352e-02 -5.651433e-02 1.543086e-01 -2.929731e-01 -2.176333e-01 -1.436451e-01 3.922135e-01 < Total dipole moment: 44 -9.484123e-02 -7.692594e-02 -6.751944e-02 1.395397e-01 -2.410624e-01 -1.955263e-01 -1.716173e-01 3.546747e-01 < Total dipole moment: 45 -7.304335e-02 -2.178390e-01 -1.060895e-02 2.300037e-01 -1.856577e-01 -5.536915e-01 -2.696528e-02 5.846112e-01 < Total dipole moment: 46 8.245651e-02 9.978343e-02 1.685998e-02 1.305376e-01 2.095836e-01 2.536242e-01 4.285380e-02 3.317936e-01 < Total dipole moment: 47 -7.844070e-02 -6.845067e-02 -3.640787e-02 1.102904e-01 -1.993764e-01 -1.739843e-01 -9.253959e-02 2.803303e-01 < Total dipole moment: 48 7.874246e-03 -5.059963e-02 -1.872072e-02 5.452332e-02 2.001434e-02 -1.286115e-01 -4.758335e-02 1.385845e-01 < Total dipole moment: 49 -5.487432e-02 -5.067466e-02 -2.311265e-02 7.818764e-02 -1.394766e-01 -1.288022e-01 -5.874650e-02 1.987332e-01 > Total dipole moment: 0 6.569508e+00 -1.642166e-01 -1.821230e-02 6.571585e+00 1.669803e+01 -4.173971e-01 -4.629105e-02 1.670331e+01 > Total dipole moment: 1 6.569509e+00 -1.642166e-01 -1.821229e-02 6.571587e+00 1.669803e+01 -4.173971e-01 -4.629102e-02 1.670331e+01 > Total dipole moment: 2 6.570293e+00 -1.642197e-01 -1.820739e-02 6.572370e+00 1.670002e+01 -4.174050e-01 -4.627859e-02 1.670530e+01 > Total dipole moment: 3 6.570034e+00 -1.642295e-01 -1.821570e-02 6.572111e+00 1.669936e+01 -4.174297e-01 -4.629970e-02 1.670464e+01 > Total dipole moment: 4 7.501746e+00 -1.678247e-01 -1.234017e-02 7.503633e+00 1.906754e+01 -4.265680e-01 -3.136559e-02 1.907234e+01 > Total dipole moment: 5 7.671965e+00 -1.964467e-01 -2.742183e-02 7.674529e+00 1.950019e+01 -4.993179e-01 -6.969935e-02 1.950671e+01 > Total dipole moment: 6 7.668526e+00 -2.010473e-01 -2.056624e-02 7.671189e+00 1.949145e+01 -5.110114e-01 -5.227419e-02 1.949822e+01 > Total dipole moment: 7 6.570027e+00 -1.642368e-01 -1.821155e-02 6.572104e+00 1.669935e+01 -4.174485e-01 -4.628914e-02 1.670463e+01 > Total dipole moment: 8 6.579783e+00 -1.645711e-01 -1.817257e-02 6.581866e+00 1.672414e+01 -4.182981e-01 -4.619008e-02 1.672944e+01 > Total dipole moment: 9 6.565457e+00 -1.675041e-01 -1.846451e-02 6.567619e+00 1.668773e+01 -4.257532e-01 -4.693211e-02 1.669323e+01 > Total dipole moment: 10 6.571462e+00 -1.642767e-01 -1.822971e-02 6.573541e+00 1.670299e+01 -4.175498e-01 -4.633530e-02 1.670828e+01 > Total dipole moment: 11 6.571737e+00 -1.642849e-01 -1.821475e-02 6.573815e+00 1.670369e+01 -4.175707e-01 -4.629729e-02 1.670898e+01 > Total dipole moment: 12 6.541659e+00 -1.713674e-01 -1.938030e-02 6.543932e+00 1.662724e+01 -4.355725e-01 -4.925981e-02 1.663302e+01 > Total dipole moment: 13 6.478925e+00 -5.511621e-01 -4.223443e-02 6.502463e+00 1.646779e+01 -1.400915e+00 -1.073492e-01 1.652762e+01 > Total dipole moment: 14 6.569562e+00 -1.654648e-01 -1.829006e-02 6.571671e+00 1.669817e+01 -4.205697e-01 -4.648871e-02 1.670353e+01 > Total dipole moment: 15 6.571245e+00 -1.665667e-01 -1.851959e-02 6.573381e+00 1.670244e+01 -4.233704e-01 -4.707211e-02 1.670787e+01 > Total dipole moment: 16 6.609354e+00 -2.469722e-01 -1.643204e-02 6.613987e+00 1.679930e+01 -6.277408e-01 -4.176608e-02 1.681108e+01 > Total dipole moment: 17 6.695715e+00 -4.560941e-01 -1.202386e-02 6.711242e+00 1.701881e+01 -1.159276e+00 -3.056162e-02 1.705828e+01 > Total dipole moment: 18 6.574415e+00 -1.492467e-01 -1.811221e-02 6.576134e+00 1.671050e+01 -3.793474e-01 -4.603666e-02 1.671487e+01 > Total dipole moment: 19 6.605332e+00 -2.504760e-01 -1.640991e-02 6.610100e+00 1.678908e+01 -6.366467e-01 -4.170985e-02 1.680120e+01 > Total dipole moment: 20 6.533392e+00 -4.078058e-02 -2.021112e-02 6.533550e+00 1.660623e+01 -1.036539e-01 -5.137154e-02 1.660663e+01 > Total dipole moment: 21 6.448529e+00 1.009657e-01 -2.412617e-02 6.449365e+00 1.639053e+01 2.566294e-01 -6.132261e-02 1.639265e+01 > Total dipole moment: 22 6.367518e+00 -2.171300e-01 -2.846700e-02 6.371283e+00 1.618462e+01 -5.518896e-01 -7.235592e-02 1.619419e+01 > Total dipole moment: 23 6.323972e+00 -6.777691e-01 -1.106705e-02 6.360198e+00 1.607394e+01 -1.722718e+00 -2.812964e-02 1.616601e+01 > Total dipole moment: 24 6.564576e+00 -1.647284e-01 -1.855016e-02 6.566669e+00 1.668549e+01 -4.186978e-01 -4.714981e-02 1.669081e+01 > Total dipole moment: 25 6.230519e+00 7.763175e-01 -1.727381e-02 6.278721e+00 1.583640e+01 1.973203e+00 -4.390566e-02 1.595892e+01 > Total dipole moment: 26 6.105894e+00 -2.243784e-01 -3.610806e-02 6.110122e+00 1.551964e+01 -5.703131e-01 -9.177756e-02 1.553038e+01 > Total dipole moment: 27 6.482175e+00 -2.010208e-01 -2.075571e-02 6.485325e+00 1.647605e+01 -5.109440e-01 -5.275576e-02 1.648405e+01 > Total dipole moment: 28 6.504110e+00 -1.921225e-01 -1.891352e-02 6.506975e+00 1.653180e+01 -4.883268e-01 -4.807337e-02 1.653908e+01 > Total dipole moment: 29 6.560864e+00 -1.681013e-01 -1.844611e-02 6.563044e+00 1.667606e+01 -4.272709e-01 -4.688534e-02 1.668160e+01 > Total dipole moment: 30 6.564802e+00 -1.660579e-01 -1.834494e-02 6.566927e+00 1.668606e+01 -4.220773e-01 -4.662818e-02 1.669147e+01 > Total dipole moment: 31 5.536138e+00 -5.453505e-01 -4.422342e-02 5.563109e+00 1.407146e+01 -1.386143e+00 -1.124047e-01 1.414002e+01 > Total dipole moment: 32 5.870066e+00 -6.348142e-01 -9.630194e-03 5.904300e+00 1.492022e+01 -1.613537e+00 -2.447752e-02 1.500724e+01 > Total dipole moment: 33 5.711843e+00 7.578495e-01 -1.582008e-02 5.761921e+00 1.451806e+01 1.926262e+00 -4.021063e-02 1.464535e+01 > Total dipole moment: 34 5.216171e+00 -6.287756e-01 -4.702576e-02 5.254142e+00 1.325819e+01 -1.598188e+00 -1.195276e-01 1.335470e+01 > Total dipole moment: 35 5.223725e+00 -6.290963e-01 -4.678950e-02 5.261678e+00 1.327739e+01 -1.599004e+00 -1.189271e-01 1.337385e+01 > Total dipole moment: 36 5.608240e+00 -6.630162e-01 -7.441780e-03 5.647300e+00 1.425473e+01 -1.685219e+00 -1.891512e-02 1.435401e+01 > Total dipole moment: 37 5.615672e+00 -6.654151e-01 -6.416129e-03 5.654961e+00 1.427362e+01 -1.691317e+00 -1.630818e-02 1.437348e+01 > Total dipole moment: 38 5.464143e+00 8.621690e-01 -1.317845e-02 5.531760e+00 1.388847e+01 2.191416e+00 -3.349630e-02 1.406033e+01 > Total dipole moment: 39 5.472965e+00 8.624400e-01 -1.294803e-02 5.540515e+00 1.391089e+01 2.192104e+00 -3.291062e-02 1.408259e+01 > Total dipole moment: 40 5.921730e+00 -5.801977e-01 -4.402902e-02 5.950248e+00 1.505154e+01 -1.474716e+00 -1.119106e-01 1.512403e+01 > Total dipole moment: 41 6.227599e+00 -6.571798e-01 -7.734142e-03 6.262183e+00 1.582898e+01 -1.670385e+00 -1.965823e-02 1.591688e+01 > Total dipole moment: 42 6.093388e+00 7.474040e-01 -1.480270e-02 6.139072e+00 1.548785e+01 1.899712e+00 -3.762473e-02 1.560397e+01 > Total dipole moment: 43 7.142454e+00 -1.628370e-01 -9.407839e-03 7.144316e+00 1.815431e+01 -4.138905e-01 -2.391235e-02 1.815904e+01 > Total dipole moment: 44 7.303601e+00 -1.823612e-01 -2.439560e-02 7.305918e+00 1.856391e+01 -4.635159e-01 -6.200745e-02 1.856979e+01 > Total dipole moment: 45 7.305966e+00 -1.881059e-01 -1.586022e-02 7.308404e+00 1.856992e+01 -4.781175e-01 -4.031266e-02 1.857611e+01 > Total dipole moment: 46 5.171120e+00 -3.320642e-01 -6.092117e-02 5.182129e+00 1.314368e+01 -8.440232e-01 -1.548462e-01 1.317166e+01 > Total dipole moment: 47 5.570733e+00 -6.363987e-01 -4.717221e-02 5.607164e+00 1.415939e+01 -1.617565e+00 -1.198998e-01 1.425199e+01 > Total dipole moment: 48 5.961389e+00 -6.756337e-01 -7.249196e-03 5.999558e+00 1.515234e+01 -1.717290e+00 -1.842562e-02 1.524936e+01 > Total dipole moment: 49 5.819869e+00 8.493988e-01 -1.350086e-02 5.881542e+00 1.479263e+01 2.158957e+00 -3.431576e-02 1.494939e+01 < Electronic dipole moment: 0 1.012444e-02 -2.136713e-02 5.086683e-04 2.364989e-02 2.573377e-02 -5.430985e-02 1.292906e-03 6.011205e-02 < Electronic dipole moment: 1 2.867808e-03 -7.060394e-02 -2.386179e-03 7.070244e-02 7.289242e-03 -1.794574e-01 -6.065063e-03 1.797077e-01 < Electronic dipole moment: 2 -1.128621e-02 -2.714823e-02 -2.152523e-02 3.643817e-02 -2.868670e-02 -6.900394e-02 -5.471169e-02 9.261662e-02 < Electronic dipole moment: 3 -6.375303e-02 -4.016955e-02 -2.618465e-02 7.977266e-02 -1.620441e-01 -1.021008e-01 -6.655475e-02 2.027619e-01 < Electronic dipole moment: 4 1.319874e-01 9.655127e-02 3.772255e-02 1.678267e-01 3.354786e-01 2.454089e-01 9.588117e-02 4.265731e-01 < Electronic dipole moment: 5 8.905492e-02 5.178229e-02 2.334764e-02 1.056281e-01 2.263551e-01 1.316175e-01 5.934379e-02 2.684799e-01 < Electronic dipole moment: 6 4.348167e-02 4.104651e-02 1.987668e-02 6.301233e-02 1.105194e-01 1.043298e-01 5.052148e-02 1.601614e-01 < Electronic dipole moment: 7 8.909737e-03 -1.014310e-01 4.537098e-03 1.019226e-01 2.264630e-02 -2.578119e-01 1.153215e-02 2.590614e-01 < Electronic dipole moment: 8 -7.442852e-02 -5.440755e-02 -4.043137e-02 1.006702e-01 -1.891785e-01 -1.382902e-01 -1.027663e-01 2.558781e-01 < Electronic dipole moment: 9 4.641557e-02 -4.832491e-03 9.263954e-03 4.757708e-02 1.179766e-01 -1.228297e-02 2.354663e-02 1.209289e-01 < Electronic dipole moment: 10 -7.985263e-03 -2.041186e-02 8.450573e-03 2.349087e-02 -2.029652e-02 -5.188179e-02 2.147922e-02 5.970784e-02 < Electronic dipole moment: 11 -1.839566e-02 -9.015110e-02 -5.754646e-03 9.218859e-02 -4.675712e-02 -2.291413e-01 -1.462686e-02 2.343201e-01 < Electronic dipole moment: 12 5.125301e-03 -7.246100e-02 -3.661460e-03 7.273426e-02 1.302722e-02 -1.841775e-01 -9.306505e-03 1.848721e-01 < Electronic dipole moment: 13 4.557068e-02 -9.753758e-03 1.202172e-02 4.812842e-02 1.158291e-01 -2.479159e-02 3.055617e-02 1.223303e-01 < Electronic dipole moment: 14 7.277895e-02 3.061481e-02 2.252821e-02 8.210702e-02 1.849857e-01 7.781509e-02 5.726102e-02 2.086953e-01 < Electronic dipole moment: 15 7.471441e-02 1.951090e-02 2.126273e-02 8.009384e-02 1.899051e-01 4.959178e-02 5.404448e-02 2.035783e-01 < Electronic dipole moment: 16 -3.649947e-02 -4.335508e-02 -4.102557e-02 6.996408e-02 -9.277243e-02 -1.101976e-01 -1.042766e-01 1.778310e-01 < Electronic dipole moment: 17 -2.907005e-02 -1.740615e-01 6.988270e-03 1.766107e-01 -7.388871e-02 -4.424204e-01 1.776241e-02 4.488996e-01 < Electronic dipole moment: 18 1.241495e-01 1.238194e-01 3.546291e-02 1.788909e-01 3.155566e-01 3.147175e-01 9.013775e-02 4.546954e-01 < Electronic dipole moment: 19 5.861257e-02 -1.472977e-02 3.441911e-03 6.053302e-02 1.489783e-01 -3.743935e-02 8.748466e-03 1.538596e-01 < Electronic dipole moment: 20 -4.004792e-03 -1.624361e-02 -1.485971e-03 1.679587e-02 -1.017917e-02 -4.128713e-02 -3.776962e-03 4.269085e-02 < Electronic dipole moment: 21 -1.775410e-02 -3.978938e-02 -8.308619e-03 4.435578e-02 -4.512643e-02 -1.011345e-01 -2.111841e-02 1.127412e-01 < Electronic dipole moment: 22 -1.093260e-01 -5.735195e-02 -2.227350e-02 1.254493e-01 -2.778789e-01 -1.457741e-01 -5.661361e-02 3.188603e-01 < Electronic dipole moment: 23 -5.268897e-02 -2.445032e-02 -3.672358e-02 6.872094e-02 -1.339220e-01 -6.214652e-02 -9.334205e-02 1.746712e-01 < Electronic dipole moment: 24 -5.836966e-02 -4.818768e-02 -2.260601e-02 7.899432e-02 -1.483609e-01 -1.224809e-01 -5.745876e-02 2.007836e-01 < Electronic dipole moment: 25 -4.821013e-02 -1.252770e-01 4.792130e-03 1.343187e-01 -1.225379e-01 -3.184225e-01 1.218038e-02 3.414042e-01 < Electronic dipole moment: 26 -3.313782e-02 -5.595771e-02 -2.421864e-02 6.939685e-02 -8.422796e-02 -1.422303e-01 -6.155765e-02 1.763892e-01 < Electronic dipole moment: 27 -2.411237e-02 -1.331549e-01 3.112150e-03 1.353562e-01 -6.128755e-02 -3.384460e-01 7.910297e-03 3.440413e-01 < Electronic dipole moment: 28 6.317113e-02 7.858330e-02 3.843842e-02 1.079048e-01 1.605650e-01 1.997389e-01 9.770075e-02 2.742666e-01 < Electronic dipole moment: 29 6.735751e-02 6.660013e-02 1.940587e-02 9.669126e-02 1.712058e-01 1.692807e-01 4.932481e-02 2.457647e-01 < Electronic dipole moment: 30 3.582875e-02 3.042633e-02 1.397085e-02 4.903718e-02 9.106761e-02 7.733602e-02 3.551038e-02 1.246401e-01 < Electronic dipole moment: 31 -4.117498e-02 -2.133951e-02 6.027724e-03 4.676631e-02 -1.046564e-01 -5.423965e-02 1.532095e-02 1.188681e-01 < Electronic dipole moment: 32 -2.253725e-03 5.856071e-03 -9.138584e-03 1.108542e-02 -5.728399e-03 1.488465e-02 -2.322797e-02 2.817634e-02 < Electronic dipole moment: 33 1.399594e-02 -9.898542e-03 3.091072e-03 1.741902e-02 3.557415e-02 -2.515959e-02 7.856722e-03 4.427475e-02 < Electronic dipole moment: 34 5.079894e-03 -1.673641e-03 3.501514e-03 6.392730e-03 1.291181e-02 -4.253971e-03 8.899962e-03 1.624870e-02 < Electronic dipole moment: 35 3.916561e-03 -4.580658e-03 6.433073e-03 8.815118e-03 9.954906e-03 -1.164287e-02 1.635124e-02 2.240580e-02 < Electronic dipole moment: 36 -5.316108e-02 -5.203296e-02 -4.232214e-02 8.558442e-02 -1.351220e-01 -1.322546e-01 -1.075722e-01 2.175339e-01 < Electronic dipole moment: 37 -1.203532e-02 -3.968066e-02 -4.046023e-02 5.793474e-02 -3.059074e-02 -1.008582e-01 -1.028397e-01 1.472555e-01 < Electronic dipole moment: 38 5.628154e-03 -1.835151e-01 1.486282e-02 1.842019e-01 1.430534e-02 -4.664488e-01 3.777752e-02 4.681947e-01 < Electronic dipole moment: 39 1.633867e-01 1.396784e-01 4.260579e-02 2.191358e-01 4.152875e-01 3.550272e-01 1.082931e-01 5.569879e-01 < Electronic dipole moment: 40 8.824579e-02 -1.306315e-02 7.169237e-03 8.949505e-02 2.242985e-01 -3.320323e-02 1.822239e-02 2.274738e-01 < Electronic dipole moment: 41 2.651450e-02 -2.397557e-02 3.301377e-03 3.589911e-02 6.739316e-02 -6.093982e-02 8.391265e-03 9.124644e-02 < Electronic dipole moment: 42 2.633889e-02 -1.570803e-02 3.377912e-03 3.085270e-02 6.694679e-02 -3.992583e-02 8.585799e-03 7.841977e-02 < Electronic dipole moment: 43 -8.757755e-02 -7.428794e-02 -4.236993e-02 1.224081e-01 -2.226000e-01 -1.888211e-01 -1.076936e-01 3.111303e-01 < Electronic dipole moment: 44 -6.715432e-02 -6.559036e-02 -5.337504e-02 1.079847e-01 -1.706893e-01 -1.667141e-01 -1.356659e-01 2.744698e-01 < Electronic dipole moment: 45 -4.535644e-02 -2.065034e-01 3.535446e-03 2.114553e-01 -1.152846e-01 -5.248793e-01 8.986210e-03 5.374659e-01 < Electronic dipole moment: 46 1.101434e-01 1.111190e-01 3.100438e-02 1.595001e-01 2.799567e-01 2.824364e-01 7.880529e-02 4.054089e-01 < Electronic dipole moment: 47 -5.075378e-02 -5.711509e-02 -2.226347e-02 7.958481e-02 -1.290033e-01 -1.451721e-01 -5.658810e-02 2.022844e-01 < Electronic dipole moment: 48 3.556116e-02 -3.926405e-02 -4.576324e-03 5.317146e-02 9.038747e-02 -9.979927e-02 -1.163186e-02 1.351484e-01 < Electronic dipole moment: 49 -2.718740e-02 -3.933908e-02 -8.968246e-03 4.865334e-02 -6.910350e-02 -9.998999e-02 -2.279501e-02 1.236645e-01 > Electronic dipole moment: 0 6.597195e+00 -1.528810e-01 -4.067894e-03 6.598967e+00 1.676840e+01 -3.885849e-01 -1.033956e-02 1.677291e+01 > Electronic dipole moment: 1 6.597196e+00 -1.528811e-01 -4.067885e-03 6.598969e+00 1.676840e+01 -3.885850e-01 -1.033953e-02 1.677291e+01 > Electronic dipole moment: 2 6.597980e+00 -1.528841e-01 -4.062993e-03 6.599752e+00 1.677040e+01 -3.885928e-01 -1.032710e-02 1.677490e+01 > Electronic dipole moment: 3 6.597721e+00 -1.528939e-01 -4.071300e-03 6.599493e+00 1.676974e+01 -3.886176e-01 -1.034821e-02 1.677424e+01 > Electronic dipole moment: 4 7.529433e+00 -1.564891e-01 1.804232e-03 7.531059e+00 1.913791e+01 -3.977558e-01 4.585901e-03 1.914205e+01 > Electronic dipole moment: 5 7.699652e+00 -1.851111e-01 -1.327743e-02 7.701888e+00 1.957057e+01 -4.705057e-01 -3.374786e-02 1.957625e+01 > Electronic dipole moment: 6 7.696213e+00 -1.897117e-01 -6.421843e-03 7.698553e+00 1.956183e+01 -4.821992e-01 -1.632270e-02 1.956777e+01 > Electronic dipole moment: 7 6.597714e+00 -1.529012e-01 -4.067145e-03 6.599486e+00 1.676972e+01 -3.886363e-01 -1.033765e-02 1.677422e+01 > Electronic dipole moment: 8 6.607470e+00 -1.532355e-01 -4.028171e-03 6.609248e+00 1.679452e+01 -3.894859e-01 -1.023859e-02 1.679904e+01 > Electronic dipole moment: 9 6.593144e+00 -1.561686e-01 -4.320109e-03 6.594995e+00 1.675810e+01 -3.969410e-01 -1.098063e-02 1.676281e+01 > Electronic dipole moment: 10 6.599149e+00 -1.529411e-01 -4.085305e-03 6.600922e+00 1.677337e+01 -3.887376e-01 -1.038381e-02 1.677787e+01 > Electronic dipole moment: 11 6.599424e+00 -1.529493e-01 -4.070351e-03 6.601197e+00 1.677407e+01 -3.887585e-01 -1.034580e-02 1.677857e+01 > Electronic dipole moment: 12 6.569346e+00 -1.600318e-01 -5.235894e-03 6.571297e+00 1.669762e+01 -4.067603e-01 -1.330832e-02 1.670257e+01 > Electronic dipole moment: 13 6.506611e+00 -5.398265e-01 -2.809003e-02 6.529027e+00 1.653816e+01 -1.372102e+00 -7.139774e-02 1.659513e+01 > Electronic dipole moment: 14 6.597249e+00 -1.541292e-01 -4.145661e-03 6.599051e+00 1.676854e+01 -3.917575e-01 -1.053722e-02 1.677312e+01 > Electronic dipole moment: 15 6.598932e+00 -1.552311e-01 -4.375187e-03 6.600759e+00 1.677281e+01 -3.945583e-01 -1.112062e-02 1.677746e+01 > Electronic dipole moment: 16 6.637040e+00 -2.356366e-01 -2.287636e-03 6.641222e+00 1.686968e+01 -5.989286e-01 -5.814592e-03 1.688031e+01 > Electronic dipole moment: 17 6.723402e+00 -4.447586e-01 2.120538e-03 6.738097e+00 1.708919e+01 -1.130464e+00 5.389870e-03 1.712654e+01 > Electronic dipole moment: 18 6.602102e+00 -1.379111e-01 -3.967812e-03 6.603543e+00 1.678087e+01 -3.505352e-01 -1.008517e-02 1.678454e+01 > Electronic dipole moment: 19 6.633019e+00 -2.391405e-01 -2.265512e-03 6.637329e+00 1.685946e+01 -6.078345e-01 -5.758359e-03 1.687041e+01 > Electronic dipole moment: 20 6.561079e+00 -2.944500e-02 -6.066715e-03 6.561148e+00 1.667660e+01 -7.484174e-02 -1.542005e-02 1.667678e+01 > Electronic dipole moment: 21 6.476216e+00 1.123013e-01 -9.981766e-03 6.477198e+00 1.646090e+01 2.854416e-01 -2.537112e-02 1.646340e+01 > Electronic dipole moment: 22 6.395205e+00 -2.057944e-01 -1.432260e-02 6.398532e+00 1.625499e+01 -5.230774e-01 -3.640443e-02 1.626345e+01 > Electronic dipole moment: 23 6.351659e+00 -6.664336e-01 3.077350e-03 6.386526e+00 1.614431e+01 -1.693905e+00 7.821844e-03 1.623293e+01 > Electronic dipole moment: 24 6.592263e+00 -1.533928e-01 -4.405759e-03 6.594049e+00 1.675587e+01 -3.898857e-01 -1.119833e-02 1.676040e+01 > Electronic dipole moment: 25 6.258206e+00 7.876530e-01 -3.129410e-03 6.307579e+00 1.590678e+01 2.002015e+00 -7.954168e-03 1.603227e+01 > Electronic dipole moment: 26 6.133581e+00 -2.130428e-01 -2.196366e-02 6.137319e+00 1.559001e+01 -5.415009e-01 -5.582608e-02 1.559951e+01 > Electronic dipole moment: 27 6.509862e+00 -1.896852e-01 -6.611308e-03 6.512629e+00 1.654642e+01 -4.821318e-01 -1.680427e-02 1.655345e+01 > Electronic dipole moment: 28 6.531797e+00 -1.807869e-01 -4.769116e-03 6.534300e+00 1.660218e+01 -4.595146e-01 -1.212189e-02 1.660854e+01 > Electronic dipole moment: 29 6.588551e+00 -1.567657e-01 -4.301708e-03 6.590417e+00 1.674643e+01 -3.984587e-01 -1.093385e-02 1.675117e+01 > Electronic dipole moment: 30 6.592489e+00 -1.547224e-01 -4.200535e-03 6.594305e+00 1.675644e+01 -3.932651e-01 -1.067670e-02 1.676106e+01 > Electronic dipole moment: 31 5.563825e+00 -5.340149e-01 -3.007902e-02 5.589474e+00 1.414183e+01 -1.357331e+00 -7.645326e-02 1.420703e+01 > Electronic dipole moment: 32 5.897753e+00 -6.234786e-01 4.514207e-03 5.930618e+00 1.499060e+01 -1.584725e+00 1.147397e-02 1.507413e+01 > Electronic dipole moment: 33 5.739530e+00 7.691851e-01 -1.675676e-03 5.790842e+00 1.458843e+01 1.955074e+00 -4.259143e-03 1.471886e+01 > Electronic dipole moment: 34 5.243858e+00 -6.174400e-01 -3.288135e-02 5.280186e+00 1.332856e+01 -1.569376e+00 -8.357608e-02 1.342090e+01 > Electronic dipole moment: 35 5.251412e+00 -6.177607e-01 -3.264510e-02 5.287724e+00 1.334776e+01 -1.570191e+00 -8.297558e-02 1.344006e+01 > Electronic dipole moment: 36 5.635927e+00 -6.516806e-01 6.702621e-03 5.673482e+00 1.432510e+01 -1.656407e+00 1.703637e-02 1.442056e+01 > Electronic dipole moment: 37 5.643359e+00 -6.540795e-01 7.728273e-03 5.681142e+00 1.434399e+01 -1.662505e+00 1.964331e-02 1.444003e+01 > Electronic dipole moment: 38 5.491830e+00 8.735046e-01 9.659464e-04 5.560864e+00 1.395884e+01 2.220228e+00 2.455191e-03 1.413431e+01 > Electronic dipole moment: 39 5.500651e+00 8.737756e-01 1.196368e-03 5.569619e+00 1.398126e+01 2.220917e+00 3.040866e-03 1.415656e+01 > Electronic dipole moment: 40 5.949417e+00 -5.688621e-01 -2.988462e-02 5.976626e+00 1.512191e+01 -1.445904e+00 -7.595915e-02 1.519107e+01 > Electronic dipole moment: 41 6.255286e+00 -6.458442e-01 6.410259e-03 6.288541e+00 1.589935e+01 -1.641573e+00 1.629326e-02 1.598388e+01 > Electronic dipole moment: 42 6.121075e+00 7.587396e-01 -6.583038e-04 6.167921e+00 1.555822e+01 1.928524e+00 -1.673242e-03 1.567729e+01 > Electronic dipole moment: 43 7.170141e+00 -1.515015e-01 4.736562e-03 7.171743e+00 1.822468e+01 -3.850784e-01 1.203914e-02 1.822876e+01 > Electronic dipole moment: 44 7.331288e+00 -1.710256e-01 -1.025120e-02 7.333290e+00 1.863428e+01 -4.347037e-01 -2.605596e-02 1.863937e+01 > Electronic dipole moment: 45 7.333653e+00 -1.767703e-01 -1.715818e-03 7.335783e+00 1.864029e+01 -4.493053e-01 -4.361176e-03 1.864570e+01 > Electronic dipole moment: 46 5.198807e+00 -3.207286e-01 -4.677677e-02 5.208901e+00 1.321405e+01 -8.152110e-01 -1.188947e-01 1.323971e+01 > Electronic dipole moment: 47 5.598420e+00 -6.250632e-01 -3.302781e-02 5.633303e+00 1.422977e+01 -1.588752e+00 -8.394833e-02 1.431843e+01 > Electronic dipole moment: 48 5.989076e+00 -6.642981e-01 6.895205e-03 6.025809e+00 1.522272e+01 -1.688478e+00 1.752587e-02 1.531608e+01 > Electronic dipole moment: 49 5.847555e+00 8.607344e-01 6.435458e-04 5.910564e+00 1.486301e+01 2.187769e+00 1.635730e-03 1.502316e+01 < Transition dipole moment: 0 -> 1 -1.118444e-01 -1.561784e-01 -2.573410e-02 1.938121e-01 -2.842803e-01 -3.969660e-01 -6.540957e-02 4.926212e-01 < Transition dipole moment: 0 -> 2 3.500864e-02 6.457831e-02 1.359872e+00 1.361854e+00 8.898311e-02 1.641417e-01 3.456449e+00 3.461489e+00 < Transition dipole moment: 0 -> 3 1.620835e-01 1.345262e+00 -7.365429e-02 1.356992e+00 4.119752e-01 3.419316e+00 -1.872106e-01 3.449129e+00 < Transition dipole moment: 0 -> 4 -1.749022e-03 -9.050795e-02 -1.317183e-01 1.598263e-01 -4.445571e-03 -2.300483e-01 -3.347945e-01 4.062380e-01 < Transition dipole moment: 0 -> 5 -2.060249e-02 -1.358927e-02 -1.975793e-02 3.161497e-02 -5.236631e-02 -3.454047e-02 -5.021965e-02 8.035726e-02 < Transition dipole moment: 0 -> 6 -2.355488e-03 2.308803e-03 1.808612e-02 1.838441e-02 -5.987055e-03 5.868393e-03 4.597035e-02 4.672853e-02 < Transition dipole moment: 0 -> 7 -6.284093e-02 -5.323691e-03 1.589540e-01 1.710079e-01 -1.597258e-01 -1.353148e-02 4.040208e-01 4.346587e-01 < Transition dipole moment: 0 -> 8 -1.548297e+00 2.493868e-01 5.129108e-02 1.569092e+00 -3.935380e+00 6.338781e-01 1.303689e-01 3.988235e+00 < Transition dipole moment: 0 -> 9 5.792669e-02 2.826650e-02 6.839943e-01 6.870245e-01 1.472350e-01 7.184628e-02 1.738540e+00 1.746243e+00 < Transition dipole moment: 0 -> 10 -1.559158e-01 -6.352135e-01 2.343820e-02 6.544886e-01 -3.962984e-01 -1.614552e+00 5.957398e-02 1.663544e+00 < Transition dipole moment: 0 -> 11 4.371942e-02 1.174372e-01 -2.539840e-02 1.278592e-01 1.111237e-01 2.984957e-01 -6.455631e-02 3.249856e-01 < Transition dipole moment: 0 -> 12 -1.835135e-02 -1.988203e-02 -2.396885e-01 2.412108e-01 -4.664449e-02 -5.053510e-02 -6.092276e-01 6.130969e-01 < Transition dipole moment: 0 -> 13 1.226145e-03 3.436391e-03 -3.688926e-02 3.706926e-02 3.116549e-03 8.734437e-03 -9.376317e-02 9.422067e-02 < Transition dipole moment: 0 -> 14 -4.024922e-03 7.641114e-03 -4.159243e-03 9.585715e-03 -1.023033e-02 1.942178e-02 -1.057174e-02 2.436446e-02 < Transition dipole moment: 0 -> 15 -2.384050e-03 -1.768759e-03 2.179608e-03 3.682783e-03 -6.059652e-03 -4.495739e-03 5.540011e-03 9.360704e-03 < Transition dipole moment: 0 -> 16 7.450206e-03 -3.664228e-02 -6.123607e-01 6.135013e-01 1.893654e-02 -9.313540e-02 -1.556466e+00 1.559365e+00 < Transition dipole moment: 0 -> 17 -4.651214e-03 -6.666583e-01 4.862223e-02 6.684452e-01 -1.182221e-02 -1.694477e+00 1.235854e-01 1.699019e+00 < Transition dipole moment: 0 -> 18 4.208700e-03 6.234557e-02 1.747129e-02 6.488397e-02 1.069745e-02 1.584667e-01 4.440761e-02 1.649186e-01 < Transition dipole moment: 0 -> 19 -2.322641e-03 -2.435729e-02 -2.689451e-02 3.635913e-02 -5.903567e-03 -6.191006e-02 -6.835903e-02 9.241572e-02 < Transition dipole moment: 0 -> 20 -1.309714e-02 1.722918e-02 -1.333568e-02 2.542086e-02 -3.328961e-02 4.379221e-02 -3.389593e-02 6.461339e-02 < Transition dipole moment: 0 -> 21 4.028466e-01 6.174913e-02 1.869918e-02 4.079804e-01 1.023934e+00 1.569507e-01 4.752858e-02 1.036983e+00 < Transition dipole moment: 0 -> 22 -8.601329e-03 -2.077280e-03 -4.300465e-03 9.838290e-03 -2.186240e-02 -5.279921e-03 -1.093069e-02 2.500644e-02 < Transition dipole moment: 0 -> 23 1.363854e-02 -1.117716e-03 2.597930e-04 1.368673e-02 3.466572e-02 -2.840951e-03 6.603281e-04 3.478820e-02 < Transition dipole moment: 0 -> 24 -2.478471e-03 5.419958e-03 1.717469e-02 1.817935e-02 -6.299647e-03 1.377616e-02 4.365371e-02 4.620730e-02 < Transition dipole moment: 0 -> 25 -1.105736e-03 1.531997e-02 -3.839056e-02 4.134923e-02 -2.810501e-03 3.893948e-02 -9.757908e-02 1.050993e-01 < Transition dipole moment: 0 -> 26 -1.993180e-03 6.246820e-04 2.615843e-03 3.347481e-03 -5.066159e-03 1.587784e-03 6.648811e-03 8.508449e-03 < Transition dipole moment: 0 -> 27 3.354249e-03 4.601006e-02 -1.493655e-01 1.563273e-01 8.525652e-03 1.169459e-01 -3.796494e-01 3.973445e-01 < Transition dipole moment: 0 -> 28 -1.924436e-02 8.941509e-02 7.431029e-01 7.487105e-01 -4.891429e-02 2.272705e-01 1.888780e+00 1.903033e+00 < Transition dipole moment: 0 -> 29 -9.485346e-02 6.244805e-01 -8.089179e-02 6.368019e-01 -2.410935e-01 1.587272e+00 -2.056065e-01 1.618589e+00 < Transition dipole moment: 0 -> 30 1.234456e-01 3.129465e-01 1.489131e-02 3.367433e-01 3.137674e-01 7.954308e-01 3.784994e-02 8.559163e-01 < Transition dipole moment: 0 -> 31 4.299735e-02 1.243232e-01 6.373826e-02 1.461766e-01 1.092884e-01 3.159982e-01 1.620065e-01 3.715440e-01 < Transition dipole moment: 0 -> 32 1.073663e-02 -3.119279e-03 1.969313e-02 2.264563e-02 2.728979e-02 -7.928418e-03 5.005496e-02 5.755946e-02 < Transition dipole moment: 0 -> 33 -5.049212e-03 -4.498664e-02 1.043535e-01 1.137495e-01 -1.283382e-02 -1.143447e-01 2.652403e-01 2.891225e-01 < Transition dipole moment: 0 -> 34 3.305217e-02 3.172199e-01 -1.388295e-01 3.478427e-01 8.401024e-02 8.062927e-01 -3.528695e-01 8.841281e-01 < Transition dipole moment: 0 -> 35 -1.494908e-02 -1.471995e-01 -2.666062e-01 3.049099e-01 -3.799678e-02 -3.741440e-01 -6.776454e-01 7.750037e-01 < Transition dipole moment: 0 -> 36 3.954567e-02 4.870303e-04 1.030319e-03 3.956209e-02 1.005151e-01 1.237908e-03 2.618810e-03 1.005568e-01 < Transition dipole moment: 0 -> 37 2.760136e-02 4.405296e-04 5.786873e-03 2.820491e-02 7.015567e-02 1.119715e-03 1.470877e-02 7.168974e-02 < Transition dipole moment: 0 -> 38 5.694093e-02 1.267048e-03 6.591126e-04 5.695884e-02 1.447294e-01 3.220516e-03 1.675298e-03 1.447750e-01 < Transition dipole moment: 0 -> 39 1.083132e+00 -2.032955e-02 -2.610359e-03 1.083326e+00 2.753049e+00 -5.167256e-02 -6.634871e-03 2.753542e+00 < Transition dipole moment: 0 -> 40 2.792473e-02 3.658863e-04 7.821329e-03 2.900169e-02 7.097761e-02 9.299904e-04 1.987984e-02 7.371495e-02 < Transition dipole moment: 0 -> 41 1.032320e-03 4.708500e-03 2.592559e-03 5.473300e-03 2.623897e-03 1.196782e-02 6.589628e-03 1.391174e-02 < Transition dipole moment: 0 -> 42 8.032183e-02 -5.645468e-03 3.350375e-04 8.052068e-02 2.041578e-01 -1.434935e-02 8.515807e-04 2.046632e-01 < Transition dipole moment: 0 -> 43 1.040201e+00 -1.199663e-02 2.954886e-03 1.040274e+00 2.643928e+00 -3.049241e-02 7.510573e-03 2.644114e+00 < Transition dipole moment: 0 -> 44 -3.749651e-02 -1.814612e-02 -2.385025e-01 2.421130e-01 -9.530663e-02 -4.612285e-02 -6.062130e-01 6.153901e-01 < Transition dipole moment: 0 -> 45 -1.547467e-01 -2.241018e-01 1.376219e-02 2.726858e-01 -3.933270e-01 -5.696100e-01 3.498001e-02 6.930983e-01 < Transition dipole moment: 0 -> 46 3.804169e-02 4.191453e-03 4.178408e-03 3.849932e-02 9.669236e-02 1.065361e-02 1.062046e-02 9.785553e-02 < Transition dipole moment: 0 -> 47 -7.926593e-01 3.568011e-02 4.913767e-03 7.934771e-01 -2.014739e+00 9.068981e-02 1.248955e-02 2.016818e+00 < Transition dipole moment: 0 -> 48 2.401292e-03 -4.424909e-03 -6.948841e-03 8.580933e-03 6.103476e-03 -1.124700e-02 -1.766220e-02 2.181056e-02 < Transition dipole moment: 0 -> 49 -1.126068e-03 5.031786e-03 -3.464105e-03 6.211837e-03 -2.862181e-03 1.278953e-02 -8.804879e-03 1.578892e-02 > Transition dipole moment: 0 -> 1 -1.439809e-03 1.999898e-05 -3.105492e-06 1.439951e-03 -3.659630e-03 5.083233e-05 -7.893375e-06 3.659991e-03 > Transition dipole moment: 0 -> 2 -3.333316e-02 4.193204e-04 -3.371033e-04 3.333750e-02 -8.472446e-02 1.065806e-03 -8.568314e-04 8.473550e-02 > Transition dipole moment: 0 -> 3 -1.078189e-02 -7.811557e-05 -3.193556e-03 1.124517e-02 -2.740482e-02 -1.985500e-04 -8.117212e-03 2.858239e-02 > Transition dipole moment: 0 -> 4 -1.152947e+00 1.628560e-02 -6.981784e-03 1.153083e+00 -2.930500e+00 4.139388e-02 -1.774593e-02 2.930846e+00 > Transition dipole moment: 0 -> 5 6.363880e-02 -8.148394e-02 -1.501098e-01 1.822704e-01 1.617537e-01 -2.071116e-01 -3.815412e-01 4.632852e-01 > Transition dipole moment: 0 -> 6 6.578582e-02 -1.568865e-01 7.157440e-02 1.845645e-01 1.672109e-01 -3.987659e-01 1.819240e-01 4.691163e-01 > Transition dipole moment: 0 -> 7 -2.956963e-02 6.307540e-04 -1.699088e-03 2.962512e-02 -7.515853e-02 1.603217e-03 -4.318652e-03 7.529957e-02 > Transition dipole moment: 0 -> 8 -1.296246e-01 2.521708e-04 6.504970e-04 1.296265e-01 -3.294730e-01 6.409544e-04 1.653399e-03 3.294777e-01 > Transition dipole moment: 0 -> 9 6.505510e-02 -1.206462e-04 -9.157868e-04 6.506165e-02 1.653536e-01 -3.066521e-04 -2.327698e-03 1.653703e-01 > Transition dipole moment: 0 -> 10 1.338964e-03 -1.439350e-03 -8.392913e-03 8.620066e-03 3.403307e-03 -3.658463e-03 -2.133266e-02 2.191003e-02 > Transition dipole moment: 0 -> 11 6.074786e-03 -6.116503e-03 2.191311e-03 8.894745e-03 1.544057e-02 -1.554660e-02 5.569759e-03 2.260819e-02 > Transition dipole moment: 0 -> 12 -1.130138e-03 -2.474187e-03 -3.733531e-02 3.743427e-02 -2.872524e-03 -6.288757e-03 -9.489692e-02 9.514844e-02 > Transition dipole moment: 0 -> 13 1.558012e-01 6.442948e-01 -2.876171e-02 6.634885e-01 3.960073e-01 1.637634e+00 -7.310498e-02 1.686420e+00 > Transition dipole moment: 0 -> 14 2.832263e-03 4.173370e-02 -7.684684e-03 4.252972e-02 7.198895e-03 1.060765e-01 -1.953252e-02 1.080998e-01 > Transition dipole moment: 0 -> 15 -1.006747e-02 9.920846e-02 -1.325919e-03 9.972678e-02 -2.558897e-02 2.521628e-01 -3.370152e-03 2.534803e-01 > Transition dipole moment: 0 -> 16 2.929000e-02 -2.450142e-02 1.185030e-01 1.245038e-01 7.444777e-02 -6.227640e-02 3.012047e-01 3.164570e-01 > Transition dipole moment: 0 -> 17 -4.107450e-02 1.438108e-02 2.209773e-01 2.252219e-01 -1.044010e-01 3.655306e-02 5.616684e-01 5.724571e-01 > Transition dipole moment: 0 -> 18 6.554184e-02 -5.910528e-02 4.235363e-02 9.789279e-02 1.665908e-01 -1.502307e-01 1.076522e-01 2.488187e-01 > Transition dipole moment: 0 -> 19 3.422265e-02 -4.024394e-02 1.092497e-01 1.213518e-01 8.698532e-02 -1.022899e-01 2.776850e-01 3.084455e-01 > Transition dipole moment: 0 -> 20 -1.153629e-01 1.411392e-01 3.966141e-02 1.865527e-01 -2.932234e-01 3.587402e-01 1.008093e-01 4.741697e-01 > Transition dipole moment: 0 -> 21 -1.728221e-01 2.349992e-01 5.079480e-03 2.917498e-01 -4.392701e-01 5.973086e-01 1.291075e-02 7.415541e-01 > Transition dipole moment: 0 -> 22 3.938412e-01 -6.419467e-02 -6.847755e-03 3.990974e-01 1.001045e+00 -1.631666e-01 -1.740526e-02 1.014405e+00 > Transition dipole moment: 0 -> 23 -9.025817e-03 2.720293e-05 1.468038e-01 1.470810e-01 -2.294134e-02 6.914298e-05 3.731382e-01 3.738428e-01 > Transition dipole moment: 0 -> 24 1.533849e-02 -1.199535e-03 -2.080836e-02 2.587849e-02 3.898655e-02 -3.048913e-03 -5.288959e-02 6.577656e-02 > Transition dipole moment: 0 -> 25 4.836417e-02 -7.802063e-02 -6.971113e-03 9.205927e-02 1.229295e-01 -1.983087e-01 -1.771880e-02 2.339914e-01 > Transition dipole moment: 0 -> 26 2.330147e-01 -1.046934e-01 -7.961779e-03 2.555777e-01 5.922644e-01 -2.661042e-01 -2.023683e-02 6.496138e-01 > Transition dipole moment: 0 -> 27 7.492792e-02 1.657779e-02 1.294554e-03 7.675084e-02 1.904478e-01 4.213656e-02 3.290430e-03 1.950812e-01 > Transition dipole moment: 0 -> 28 3.399426e-03 -3.129108e-03 -8.595582e-02 8.607991e-02 8.640480e-03 -7.953401e-03 -2.184780e-01 2.187934e-01 > Transition dipole moment: 0 -> 29 2.114930e-02 3.305312e-03 7.285439e-03 2.261185e-02 5.375617e-02 8.401266e-03 1.851774e-02 5.747359e-02 > Transition dipole moment: 0 -> 30 1.292314e-02 -4.585300e-04 -1.662054e-02 2.105849e-02 3.284734e-02 -1.165467e-03 -4.224520e-02 5.352535e-02 > Transition dipole moment: 0 -> 31 2.988735e-01 -7.171521e-03 4.758208e-03 2.989974e-01 7.596608e-01 -1.822819e-02 1.209416e-02 7.599757e-01 > Transition dipole moment: 0 -> 32 -5.627068e-03 -2.643791e-04 8.265145e-02 8.284320e-02 -1.430258e-02 -6.719848e-04 2.100791e-01 2.105664e-01 > Transition dipole moment: 0 -> 33 8.894100e-02 -6.707057e-02 -1.685308e-03 1.114083e-01 2.260655e-01 -1.704764e-01 -4.283625e-03 2.831716e-01 > Transition dipole moment: 0 -> 34 -8.096249e-05 4.761609e-03 -1.220202e-01 1.221131e-01 -2.057862e-04 1.210281e-02 -3.101444e-01 3.103805e-01 > Transition dipole moment: 0 -> 35 1.885624e-02 3.624337e-02 2.201199e-02 4.640762e-02 4.792779e-02 9.212148e-02 5.594891e-02 1.179564e-01 > Transition dipole moment: 0 -> 36 -6.667015e-02 -2.833227e-02 4.686303e-03 7.259192e-02 -1.694586e-01 -7.201347e-02 1.191140e-02 1.845103e-01 > Transition dipole moment: 0 -> 37 1.812408e-02 7.064825e-03 1.406022e-02 2.400174e-02 4.606682e-02 1.795700e-02 3.573752e-02 6.100636e-02 > Transition dipole moment: 0 -> 38 6.291376e-03 -3.341617e-03 4.855848e-04 7.140281e-03 1.599109e-02 -8.493545e-03 1.234234e-03 1.814879e-02 > Transition dipole moment: 0 -> 39 -2.980923e-02 1.956097e-02 4.580206e-04 3.565714e-02 -7.576751e-02 4.971904e-02 1.164172e-03 9.063142e-02 > Transition dipole moment: 0 -> 40 -6.359486e-01 -5.155845e-02 6.506935e-03 6.380684e-01 -1.616421e+00 -1.310485e-01 1.653898e-02 1.621808e+00 > Transition dipole moment: 0 -> 41 1.730292e-02 8.862506e-04 -1.939157e-01 1.946881e-01 4.397964e-02 2.252625e-03 -4.928846e-01 4.948480e-01 > Transition dipole moment: 0 -> 42 -2.928318e-01 2.812706e-01 1.204926e-03 4.060358e-01 -7.443044e-01 7.149186e-01 3.062616e-03 1.032040e+00 > Transition dipole moment: 0 -> 43 4.110646e-01 -1.200120e-02 -3.944208e-03 4.112586e-01 1.044822e+00 -3.050401e-02 -1.002518e-02 1.045315e+00 > Transition dipole moment: 0 -> 44 -3.611821e-03 2.356213e-02 1.540597e-01 1.558930e-01 -9.180336e-03 5.988898e-02 3.915809e-01 3.962405e-01 > Transition dipole moment: 0 -> 45 -1.218145e-02 1.532108e-01 -3.510608e-02 1.576527e-01 -3.096216e-02 3.894232e-01 -8.923079e-02 4.007134e-01 > Transition dipole moment: 0 -> 46 1.342253e-02 1.545762e-02 5.063457e-01 5.067594e-01 3.411668e-02 3.928937e-02 1.287003e+00 1.288054e+00 > Transition dipole moment: 0 -> 47 -4.212823e-01 -4.524982e-02 2.423036e-03 4.237124e-01 -1.070793e+00 -1.150136e-01 6.158746e-03 1.076970e+00 > Transition dipole moment: 0 -> 48 1.128239e-02 8.142052e-04 -1.454683e-01 1.459075e-01 2.867698e-02 2.069504e-03 -3.697437e-01 3.708598e-01 > Transition dipole moment: 0 -> 49 -1.437808e-01 2.066169e-01 -1.254135e-03 2.517242e-01 -3.654545e-01 5.251679e-01 -3.187693e-03 6.398191e-01 < (inc. core rep.): -1.185671e+01 -3.226400e+02 > (inc. core rep.): 4.090989e+00 1.113224e+02 < Energy of MO: 0 occ -1.270923e+00 -3.458385e+01 < Energy of MO: 1 occ -8.305417e-01 -2.260037e+01 < Energy of MO: 2 occ -5.669559e-01 -1.542778e+01 < Energy of MO: 3 occ -5.648142e-01 -1.536950e+01 < Energy of MO: 4 occ -4.996473e-01 -1.359620e+01 < Energy of MO: 5 occ -4.425299e-01 -1.204195e+01 < Energy of MO: 6 occ -4.384160e-01 -1.193000e+01 < Energy of MO: 7 unocc 1.457715e-01 3.966677e+00 < Energy of MO: 8 unocc 1.483982e-01 4.038153e+00 < Energy of MO: 9 unocc 1.508288e-01 4.104294e+00 < Energy of MO: 10 unocc 1.560210e-01 4.245581e+00 < Energy of MO: 11 unocc 1.738398e-01 4.730459e+00 < Energy of MO: 12 unocc 1.808359e-01 4.920834e+00 < Energy of MO: 13 unocc 1.839963e-01 5.006834e+00 > Energy of MO: 0 occ -3.536667e+00 -9.623838e+01 > Energy of MO: 1 occ -3.087485e+00 -8.401543e+01 > Energy of MO: 2 occ -2.807666e+00 -7.640108e+01 > Energy of MO: 3 occ -2.801162e+00 -7.622410e+01 > Energy of MO: 4 occ -2.710865e+00 -7.376698e+01 > Energy of MO: 5 occ -2.652649e+00 -7.218283e+01 > Energy of MO: 6 occ -2.580907e+00 -7.023061e+01 > Energy of MO: 7 unocc -2.518803e+00 -6.854067e+01 > Energy of MO: 8 unocc -2.504984e+00 -6.816463e+01 > Energy of MO: 9 unocc -2.498964e+00 -6.800083e+01 > Energy of MO: 10 unocc -2.441798e+00 -6.644523e+01 > Energy of MO: 11 unocc -2.103187e+00 -5.723110e+01 > Energy of MO: 12 unocc -2.047859e+00 -5.572552e+01 > Energy of MO: 13 unocc -2.027243e+00 -5.516454e+01 < Electronic energy(SCF): -1.212575e+01 -3.299611e+02 > Electronic energy(SCF): 4.324247e+00 1.176697e+02 < Total Dipole moment(SCF): -9.516280e-02 -3.236123e-02 3.185552e-02 1.054418e-01 -2.418798e-01 -8.225406e-02 8.096867e-02 2.680065e-01 > Total Dipole moment(SCF): 6.398106e+00 -2.343986e-01 4.336919e-02 6.402545e+00 1.626237e+01 -5.957819e-01 1.102335e-01 1.627365e+01 < Electronic Dipole moment(SCF): -6.560722e-02 2.512578e-02 2.717331e-02 7.532597e-02 -1.667570e-01 6.386337e-02 6.906768e-02 1.914596e-01 > Electronic Dipole moment(SCF): 6.427661e+00 -1.769116e-01 3.868698e-02 6.430212e+00 1.633749e+01 -4.496645e-01 9.833252e-02 1.634397e+01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.169490e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.140277e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 4.161543e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 3.663331e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 3.767790e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 3.616478e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 3.876352e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 4.012179e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -5.829581e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.504221e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Excitation energies: 1 2.698368e-01 7.342693e+00 5.552405e-01 (5 -> 9) < Excitation energies: 2 2.864341e-01 7.794330e+00 8.194365e-01 (6 -> 7) < Excitation energies: 3 2.892145e-01 7.869989e+00 7.181694e-01 (5 -> 7) < Excitation energies: 4 2.944230e-01 8.011721e+00 -6.347186e-01 (6 -> 10) < Excitation energies: 5 2.969906e-01 8.081590e+00 4.555720e-01 (5 -> 10) < Excitation energies: 6 3.008738e-01 8.187259e+00 5.779903e-01 (5 -> 13) < Excitation energies: 7 3.245130e-01 8.830519e+00 -6.522664e-01 (6 -> 9) < Excitation energies: 8 3.251790e-01 8.848643e+00 -7.939783e-01 (4 -> 7) < Excitation energies: 9 3.366993e-01 9.162126e+00 8.261022e-01 (6 -> 11) < Excitation energies: 10 3.398507e-01 9.247883e+00 8.753582e-01 (5 -> 11) < Excitation energies: 11 3.435659e-01 9.348978e+00 4.637147e-01 (5 -> 9) < Excitation energies: 12 3.477066e-01 9.461653e+00 4.665513e-01 (6 -> 8) < Excitation energies: 13 3.505407e-01 9.538774e+00 6.614689e-01 (5 -> 12) < Excitation energies: 14 3.617243e-01 9.843099e+00 5.710785e-01 (6 -> 13) < Excitation energies: 15 3.640292e-01 9.905819e+00 5.546098e-01 (6 -> 12) < Excitation energies: 16 3.895481e-01 1.060023e+01 8.075113e-01 (4 -> 8) < Excitation energies: 17 3.943489e-01 1.073087e+01 8.900738e-01 (4 -> 9) < Excitation energies: 18 4.011423e-01 1.091573e+01 8.252666e-01 (4 -> 10) < Excitation energies: 19 4.046667e-01 1.101163e+01 8.634860e-01 (4 -> 12) < Excitation energies: 20 4.055085e-01 1.103453e+01 9.518572e-01 (4 -> 13) < Excitation energies: 21 4.140163e-01 1.126605e+01 8.115755e-01 (4 -> 11) < Excitation energies: 22 4.357182e-01 1.185659e+01 -7.237143e-01 (3 -> 7) < Excitation energies: 23 4.383690e-01 1.192872e+01 -7.171431e-01 (2 -> 7) < Excitation energies: 24 4.663472e-01 1.269006e+01 7.150952e-01 (3 -> 8) < Excitation energies: 25 4.704169e-01 1.280080e+01 6.390093e-01 (2 -> 8) < Excitation energies: 26 4.732044e-01 1.287665e+01 6.887897e-01 (3 -> 9) < Excitation energies: 27 4.754722e-01 1.293836e+01 8.239125e-01 (2 -> 9) < Excitation energies: 28 4.792380e-01 1.304083e+01 7.463848e-01 (3 -> 10) < Excitation energies: 29 4.830805e-01 1.314539e+01 7.039680e-01 (2 -> 10) < Excitation energies: 30 4.885943e-01 1.329543e+01 5.461084e-01 (3 -> 12) < Excitation energies: 31 4.916764e-01 1.337930e+01 7.951187e-01 (3 -> 11) < Excitation energies: 32 4.931322e-01 1.341892e+01 8.122888e-01 (2 -> 11) < Excitation energies: 33 4.970904e-01 1.352663e+01 -7.257111e-01 (2 -> 12) < Excitation energies: 34 5.041323e-01 1.371825e+01 6.667655e-01 (2 -> 13) < Excitation energies: 35 5.056855e-01 1.376051e+01 5.800410e-01 (3 -> 13) < Excitation energies: 36 7.121759e-01 1.937945e+01 8.826177e-01 (1 -> 7) < Excitation energies: 37 7.179589e-01 1.953681e+01 8.833470e-01 (1 -> 8) < Excitation energies: 38 7.199055e-01 1.958978e+01 9.326115e-01 (1 -> 9) < Excitation energies: 39 7.306617e-01 1.988248e+01 9.270980e-01 (1 -> 10) < Excitation energies: 40 7.479971e-01 2.035420e+01 8.028363e-01 (1 -> 12) < Excitation energies: 41 7.502351e-01 2.041510e+01 7.138269e-01 (1 -> 13) < Excitation energies: 42 7.505546e-01 2.042379e+01 6.571975e-01 (1 -> 11) < Excitation energies: 43 1.111090e+00 3.023454e+01 -7.233280e-01 (0 -> 7) < Excitation energies: 44 1.153561e+00 3.139024e+01 8.588259e-01 (0 -> 8) < Excitation energies: 45 1.156542e+00 3.147136e+01 9.350851e-01 (0 -> 9) < Excitation energies: 46 1.166756e+00 3.174930e+01 9.249432e-01 (0 -> 10) < Excitation energies: 47 1.175528e+00 3.198801e+01 8.493298e-01 (0 -> 11) < Excitation energies: 48 1.181629e+00 3.215403e+01 9.818218e-01 (0 -> 12) < Excitation energies: 49 1.184753e+00 3.223904e+01 9.851069e-01 (0 -> 13) > Excitation energies: 1 -5.328447e-02 -1.449956e+00 1.695674e-03 (6 -> 7) > Excitation energies: 2 -4.215011e-02 -1.146972e+00 2.271786e-02 (6 -> 7) > Excitation energies: 3 -1.260571e-02 -3.430217e-01 2.745748e-02 (6 -> 7) > Excitation energies: 4 3.152116e-02 8.577412e-01 9.701801e-01 (6 -> 7) > Excitation energies: 5 3.870800e-02 1.053307e+00 9.972955e-01 (6 -> 8) > Excitation energies: 6 4.555106e-02 1.239517e+00 9.980838e-01 (6 -> 9) > Excitation energies: 7 7.941111e-02 2.160903e+00 3.973036e-02 (6 -> 7) > Excitation energies: 8 8.870969e-02 2.413933e+00 8.322852e-02 (6 -> 7) > Excitation energies: 9 1.586956e-01 4.318361e+00 9.099098e-02 (6 -> 11) > Excitation energies: 10 1.904894e-01 5.183521e+00 3.031485e-02 (6 -> 8) > Excitation energies: 11 1.967857e-01 5.354855e+00 3.081270e-02 (6 -> 9) > Excitation energies: 12 2.042757e-01 5.558670e+00 1.383889e-01 (6 -> 10) > Excitation energies: 13 2.596780e-01 7.066255e+00 9.198521e-01 (5 -> 11) > Excitation energies: 14 2.810628e-01 7.648169e+00 1.351450e-01 (5 -> 11) > Excitation energies: 15 2.844314e-01 7.739833e+00 1.968314e-02 (5 -> 13) > Excitation energies: 16 2.950022e-01 8.027483e+00 1.833057e-01 (5 -> 12) > Excitation energies: 17 2.990746e-01 8.138299e+00 9.364862e-01 (5 -> 12) > Excitation energies: 18 3.007316e-01 8.183388e+00 -1.749839e-01 (5 -> 13) > Excitation energies: 19 3.010918e-01 8.193192e+00 -1.053259e-01 (5 -> 13) > Excitation energies: 20 3.045128e-01 8.286280e+00 7.305039e-01 (5 -> 13) > Excitation energies: 21 3.069295e-01 8.352045e+00 4.860006e-02 (6 -> 11) > Excitation energies: 22 3.414928e-01 9.292566e+00 5.820706e-01 (6 -> 11) > Excitation energies: 23 3.544410e-01 9.644909e+00 9.378360e-01 (6 -> 12) > Excitation energies: 24 3.572252e-01 9.720669e+00 -9.113523e-02 (5 -> 10) > Excitation energies: 25 3.744776e-01 1.019014e+01 8.858828e-01 (6 -> 13) > Excitation energies: 26 4.138390e-01 1.126122e+01 6.230400e-01 (6 -> 11) > Excitation energies: 27 4.894974e-01 1.332001e+01 2.706434e-01 (4 -> 11) > Excitation energies: 28 5.304540e-01 1.443450e+01 1.768930e-01 (4 -> 12) > Excitation energies: 29 5.474338e-01 1.489655e+01 -5.974299e-02 (4 -> 11) > Excitation energies: 30 5.532284e-01 1.505423e+01 1.004667e-01 (4 -> 11) > Excitation energies: 31 5.605405e-01 1.525320e+01 9.179673e-01 (4 -> 11) > Excitation energies: 32 5.860556e-01 1.594751e+01 9.252999e-01 (4 -> 12) > Excitation energies: 33 6.049752e-01 1.646234e+01 9.298422e-01 (4 -> 13) > Excitation energies: 34 6.956590e-01 1.893000e+01 9.686659e-01 (3 -> 11) > Excitation energies: 35 6.966989e-01 1.895829e+01 9.718345e-01 (2 -> 11) > Excitation energies: 36 7.509013e-01 2.043323e+01 9.902066e-01 (3 -> 12) > Excitation energies: 37 7.538276e-01 2.051286e+01 9.919437e-01 (2 -> 12) > Excitation energies: 38 7.716255e-01 2.099717e+01 9.431032e-01 (3 -> 13) > Excitation energies: 39 7.723021e-01 2.101558e+01 9.458961e-01 (2 -> 13) > Excitation energies: 40 8.665374e-01 2.357987e+01 9.320564e-01 (1 -> 11) > Excitation energies: 41 8.888244e-01 2.418634e+01 9.432831e-01 (1 -> 12) > Excitation energies: 42 9.098938e-01 2.475967e+01 9.204697e-01 (1 -> 13) > Excitation energies: 43 9.883138e-01 2.689360e+01 9.766005e-01 (0 -> 7) > Excitation energies: 44 1.013916e+00 2.759028e+01 9.970488e-01 (0 -> 8) > Excitation energies: 45 1.020180e+00 2.776072e+01 9.975487e-01 (0 -> 9) > Excitation energies: 46 1.049750e+00 2.856539e+01 9.854992e-01 (0 -> 10) > Excitation energies: 47 1.386499e+00 3.772887e+01 9.851237e-01 (0 -> 11) > Excitation energies: 48 1.430729e+00 3.893242e+01 9.790805e-01 (0 -> 12) > Excitation energies: 49 1.450799e+00 3.947858e+01 9.775121e-01 (0 -> 13) < Total dipole moment: 0 -9.516280e-02 -3.236123e-02 3.185552e-02 1.054418e-01 -2.418798e-01 -8.225406e-02 8.096867e-02 2.680065e-01 < Total dipole moment: 1 -1.135378e-01 -8.318597e-02 7.833532e-02 1.610812e-01 -2.885844e-01 -2.114377e-01 1.991086e-01 4.094277e-01 < Total dipole moment: 2 -9.388901e-02 -3.791419e-02 7.155827e-03 1.015078e-01 -2.386421e-01 -9.636828e-02 1.818830e-02 2.580072e-01 < Total dipole moment: 3 -2.056004e-01 -3.098566e-02 1.442430e-02 2.084219e-01 -5.225842e-01 -7.875771e-02 3.666291e-02 5.297558e-01 < Total dipole moment: 4 5.545003e-02 8.552644e-02 -1.934748e-02 1.037487e-01 1.409399e-01 2.173866e-01 -4.917639e-02 2.637031e-01 < Total dipole moment: 5 1.156720e-02 6.876795e-02 -5.170869e-03 6.992546e-02 2.940090e-02 1.747907e-01 -1.314304e-02 1.777328e-01 < Total dipole moment: 6 -7.587742e-02 3.380317e-02 -2.454060e-04 8.306682e-02 -1.928612e-01 8.591911e-02 -6.237601e-04 2.111348e-01 < Total dipole moment: 7 -1.113584e-01 -1.018981e-01 9.238566e-02 1.769718e-01 -2.830448e-01 -2.589993e-01 2.348210e-01 4.498176e-01 < Total dipole moment: 8 -1.852202e-01 -5.919218e-02 -8.078819e-03 1.946163e-01 -4.707828e-01 -1.504516e-01 -2.053431e-02 4.946653e-01 < Total dipole moment: 9 -7.555244e-03 -6.195736e-03 7.614594e-02 7.677026e-02 -1.920352e-02 -1.574799e-02 1.935437e-01 1.951306e-01 < Total dipole moment: 10 -1.090016e-01 -2.848441e-02 5.219269e-02 1.241643e-01 -2.770544e-01 -7.240017e-02 1.326606e-01 3.155943e-01 < Total dipole moment: 11 -1.350283e-01 -1.059241e-01 5.892597e-02 1.814520e-01 -3.432079e-01 -2.692323e-01 1.497749e-01 4.612052e-01 < Total dipole moment: 12 -9.276606e-02 -5.855608e-02 9.235977e-02 1.434039e-01 -2.357879e-01 -1.488347e-01 2.347552e-01 3.644965e-01 < Total dipole moment: 13 -1.041106e-02 -4.284323e-03 1.837689e-02 2.155124e-02 -2.646229e-02 -1.088966e-02 4.670941e-02 5.477779e-02 < Total dipole moment: 14 6.748768e-03 4.806710e-02 2.564988e-03 4.860629e-02 1.715366e-02 1.221744e-01 6.519551e-03 1.235449e-01 < Total dipole moment: 15 4.028514e-02 2.823813e-02 1.884121e-04 4.919674e-02 1.023946e-01 7.177418e-02 4.788958e-04 1.250457e-01 < Total dipole moment: 16 -1.903817e-01 -4.467323e-02 8.094653e-02 2.116441e-01 -4.839020e-01 -1.135480e-01 2.057456e-01 5.379457e-01 < Total dipole moment: 17 -1.441073e-01 -2.369018e-01 7.082052e-02 2.861904e-01 -3.662843e-01 -6.021445e-01 1.800078e-01 7.274236e-01 < Total dipole moment: 18 2.725724e-02 1.060319e-01 -5.268458e-02 1.214965e-01 6.928100e-02 2.695063e-01 -1.339109e-01 3.088132e-01 < Total dipole moment: 19 3.531695e-02 -1.521860e-02 -2.783169e-02 4.747100e-02 8.976675e-02 -3.868182e-02 -7.074112e-02 1.206593e-01 < Total dipole moment: 20 -9.767661e-02 -9.783239e-03 4.086134e-03 9.825034e-02 -2.482692e-01 -2.486652e-02 1.038592e-02 2.497275e-01 < Total dipole moment: 21 -8.203725e-02 -4.999605e-02 3.456179e-02 1.020991e-01 -2.085179e-01 -1.270773e-01 8.784734e-02 2.595102e-01 < Total dipole moment: 22 -3.015135e-01 -7.098678e-02 3.366602e-02 3.115813e-01 -7.663711e-01 -1.804304e-01 8.557051e-02 7.919609e-01 < Total dipole moment: 23 -1.480104e-01 -3.109219e-02 5.446584e-03 1.513389e-01 -3.762050e-01 -7.902848e-02 1.384384e-02 3.846653e-01 < Total dipole moment: 24 -2.474789e-01 -6.624328e-02 9.097787e-02 2.718657e-01 -6.290287e-01 -1.683737e-01 2.312427e-01 6.910137e-01 < Total dipole moment: 25 -2.045835e-01 -8.627519e-02 8.030991e-02 2.361091e-01 -5.199995e-01 -2.192897e-01 2.041275e-01 6.001295e-01 < Total dipole moment: 26 -2.148077e-01 -1.539043e-01 8.890554e-02 2.788065e-01 -5.459868e-01 -3.911858e-01 2.259754e-01 7.086557e-01 < Total dipole moment: 27 -1.617328e-01 -2.049821e-01 8.239048e-02 2.737943e-01 -4.110838e-01 -5.210126e-01 2.094158e-01 6.959159e-01 < Total dipole moment: 28 -9.196281e-02 7.064431e-02 -1.583214e-02 1.170403e-01 -2.337462e-01 1.795600e-01 -4.024130e-02 2.974869e-01 < Total dipole moment: 29 -3.327268e-02 9.250553e-02 -2.681047e-02 1.018977e-01 -8.457073e-02 2.351257e-01 -6.814542e-02 2.589982e-01 < Total dipole moment: 30 -7.987036e-02 -2.922706e-03 9.273926e-03 8.046007e-02 -2.030103e-01 -7.428778e-03 2.357197e-02 2.045091e-01 < Total dipole moment: 31 -2.027612e-01 -5.156284e-02 5.733346e-02 2.169285e-01 -5.153677e-01 -1.310597e-01 1.457271e-01 5.513772e-01 < Total dipole moment: 32 -7.930860e-02 -1.415793e-02 3.444960e-02 8.761893e-02 -2.015824e-01 -3.598588e-02 8.756217e-02 2.227051e-01 < Total dipole moment: 33 -4.268682e-02 -1.529239e-02 -1.027547e-03 4.535502e-02 -1.084991e-01 -3.886939e-02 -2.611764e-03 1.152810e-01 < Total dipole moment: 34 -1.094123e-01 -8.798506e-04 9.729125e-03 1.098475e-01 -2.780983e-01 -2.236358e-03 2.472898e-02 2.792046e-01 < Total dipole moment: 35 -8.642643e-02 -8.719444e-03 3.670011e-03 8.694266e-02 -2.196741e-01 -2.216262e-02 9.328240e-03 2.209862e-01 < Total dipole moment: 36 -1.731971e-01 -6.218629e-02 2.259121e-02 1.854042e-01 -4.402231e-01 -1.580618e-01 5.742114e-02 4.712506e-01 < Total dipole moment: 37 -1.757641e-01 -4.058674e-02 1.341727e-01 2.248168e-01 -4.467478e-01 -1.031612e-01 3.410331e-01 5.714275e-01 < Total dipole moment: 38 -1.066545e-01 -2.514964e-01 1.182002e-01 2.976524e-01 -2.710887e-01 -6.392403e-01 3.004350e-01 7.565570e-01 < Total dipole moment: 39 5.442397e-02 1.296468e-01 -1.514811e-02 1.414204e-01 1.383320e-01 3.295293e-01 -3.850266e-02 3.594548e-01 < Total dipole moment: 40 4.517383e-02 -3.268248e-02 3.821366e-02 6.759514e-02 1.148204e-01 -8.307060e-02 9.712946e-02 1.718097e-01 < Total dipole moment: 41 -2.722448e-02 -2.483602e-02 5.268343e-02 6.429264e-02 -6.919773e-02 -6.312688e-02 1.339080e-01 1.634156e-01 < Total dipole moment: 42 -3.853788e-02 -2.460194e-02 6.475931e-02 7.927289e-02 -9.795354e-02 -6.253190e-02 1.646018e-01 2.014916e-01 < Total dipole moment: 43 -2.826827e-01 -7.776412e-02 3.993835e-02 2.958916e-01 -7.185079e-01 -1.976567e-01 1.015132e-01 7.520816e-01 < Total dipole moment: 44 -3.241688e-01 -6.581571e-02 1.152838e-01 3.502963e-01 -8.239551e-01 -1.672869e-01 2.930222e-01 8.903644e-01 < Total dipole moment: 45 -2.455680e-01 -2.695746e-01 1.071275e-01 3.800663e-01 -6.241718e-01 -6.851905e-01 2.722909e-01 9.660325e-01 < Total dipole moment: 46 -8.984221e-02 1.023665e-01 -2.401411e-02 1.383011e-01 -2.283562e-01 2.601897e-01 -6.103780e-02 3.515264e-01 < Total dipole moment: 47 -2.213788e-01 -7.271536e-02 6.968080e-02 2.432108e-01 -5.626888e-01 -1.848240e-01 1.771110e-01 6.181803e-01 < Total dipole moment: 48 -5.284326e-02 -4.836515e-02 -6.601691e-05 7.163520e-02 -1.343142e-01 -1.229320e-01 -1.677983e-04 1.820786e-01 < Total dipole moment: 49 -2.092020e-01 -2.698910e-02 3.789207e-02 2.143122e-01 -5.317386e-01 -6.859948e-02 9.631206e-02 5.447274e-01 > Total dipole moment: 0 6.398106e+00 -2.343986e-01 4.336919e-02 6.402545e+00 1.626237e+01 -5.957819e-01 1.102335e-01 1.627365e+01 > Total dipole moment: 1 6.398108e+00 -2.343986e-01 4.336920e-02 6.402547e+00 1.626237e+01 -5.957819e-01 1.102335e-01 1.627366e+01 > Total dipole moment: 2 6.398541e+00 -2.343992e-01 4.336998e-02 6.402980e+00 1.626347e+01 -5.957836e-01 1.102355e-01 1.627475e+01 > Total dipole moment: 3 6.398738e+00 -2.343994e-01 4.337018e-02 6.403177e+00 1.626397e+01 -5.957839e-01 1.102360e-01 1.627525e+01 > Total dipole moment: 4 7.185795e+00 -2.354476e-01 4.454858e-02 7.189789e+00 1.826447e+01 -5.984482e-01 1.132312e-01 1.827462e+01 > Total dipole moment: 5 7.453221e+00 -2.836995e-01 8.525124e-02 7.459105e+00 1.894420e+01 -7.210924e-01 2.166871e-01 1.895916e+01 > Total dipole moment: 6 7.435383e+00 -2.740545e-01 5.216764e-02 7.440615e+00 1.889886e+01 -6.965773e-01 1.325970e-01 1.891216e+01 > Total dipole moment: 7 6.399463e+00 -2.344442e-01 4.337778e-02 6.403903e+00 1.626582e+01 -5.958980e-01 1.102553e-01 1.627710e+01 > Total dipole moment: 8 6.405513e+00 -2.346361e-01 4.338212e-02 6.409956e+00 1.628119e+01 -5.963855e-01 1.102664e-01 1.629249e+01 > Total dipole moment: 9 6.393866e+00 -2.378808e-01 4.360649e-02 6.398439e+00 1.625159e+01 -6.046327e-01 1.108367e-01 1.626321e+01 > Total dipole moment: 10 6.399292e+00 -2.344701e-01 4.341006e-02 6.403733e+00 1.626538e+01 -5.959638e-01 1.103374e-01 1.627667e+01 > Total dipole moment: 11 6.399234e+00 -2.344468e-01 4.337230e-02 6.403674e+00 1.626523e+01 -5.959044e-01 1.102414e-01 1.627652e+01 > Total dipole moment: 12 6.375787e+00 -2.402776e-01 4.252150e-02 6.380454e+00 1.620564e+01 -6.107249e-01 1.080789e-01 1.621750e+01 > Total dipole moment: 13 6.323241e+00 -6.403792e-01 5.769122e-02 6.355847e+00 1.607208e+01 -1.627682e+00 1.466365e-01 1.615495e+01 > Total dipole moment: 14 6.399444e+00 -2.391011e-01 4.363920e-02 6.404058e+00 1.626577e+01 -6.077345e-01 1.109198e-01 1.627750e+01 > Total dipole moment: 15 6.398134e+00 -2.343636e-01 4.336229e-02 6.402572e+00 1.626244e+01 -5.956931e-01 1.102160e-01 1.627372e+01 > Total dipole moment: 16 6.410374e+00 -2.530990e-01 4.253696e-02 6.415510e+00 1.629355e+01 -6.433137e-01 1.081182e-01 1.630660e+01 > Total dipole moment: 17 6.607760e+00 -7.178814e-01 1.928554e-02 6.646670e+00 1.679525e+01 -1.824673e+00 4.901898e-02 1.689415e+01 > Total dipole moment: 18 6.400379e+00 -2.088641e-01 4.306672e-02 6.403931e+00 1.626814e+01 -5.308797e-01 1.094647e-01 1.627717e+01 > Total dipole moment: 19 6.400850e+00 -2.249942e-01 4.331326e-02 6.404950e+00 1.626934e+01 -5.718784e-01 1.100913e-01 1.627976e+01 > Total dipole moment: 20 6.259916e+00 2.037670e-01 4.769591e-02 6.263413e+00 1.591112e+01 5.179241e-01 1.212309e-01 1.592001e+01 > Total dipole moment: 21 6.396537e+00 -2.339250e-01 4.341617e-02 6.400960e+00 1.625838e+01 -5.945783e-01 1.103529e-01 1.626962e+01 > Total dipole moment: 22 6.164162e+00 -3.237467e-01 5.256084e-02 6.172882e+00 1.566774e+01 -8.228822e-01 1.335964e-01 1.568990e+01 > Total dipole moment: 23 6.096520e+00 -7.473610e-01 2.698416e-02 6.142217e+00 1.549581e+01 -1.899603e+00 6.858690e-02 1.561196e+01 > Total dipole moment: 24 6.391572e+00 -2.390892e-01 4.283897e-02 6.396186e+00 1.624576e+01 -6.077042e-01 1.088858e-01 1.625749e+01 > Total dipole moment: 25 6.026596e+00 7.122936e-01 4.556433e-02 6.068715e+00 1.531808e+01 1.810470e+00 1.158130e-01 1.542514e+01 > Total dipole moment: 26 6.113787e+00 -2.801413e-01 5.420402e-02 6.120442e+00 1.553970e+01 -7.120484e-01 1.377729e-01 1.555661e+01 > Total dipole moment: 27 6.306291e+00 -2.726314e-01 4.433982e-02 6.312337e+00 1.602900e+01 -6.929600e-01 1.127006e-01 1.604436e+01 > Total dipole moment: 28 6.329366e+00 -2.627141e-01 4.068578e-02 6.334946e+00 1.608765e+01 -6.677528e-01 1.034130e-01 1.610183e+01 > Total dipole moment: 29 6.392188e+00 -2.367853e-01 4.336322e-02 6.396719e+00 1.624732e+01 -6.018483e-01 1.102183e-01 1.625884e+01 > Total dipole moment: 30 6.385868e+00 -2.398640e-01 4.343466e-02 6.390519e+00 1.623126e+01 -6.096735e-01 1.103999e-01 1.624308e+01 > Total dipole moment: 31 5.367353e+00 -6.104679e-01 5.273938e-02 5.402216e+00 1.364245e+01 -1.551655e+00 1.340501e-01 1.373107e+01 > Total dipole moment: 32 5.668887e+00 -6.989543e-01 1.483749e-02 5.711833e+00 1.440888e+01 -1.776565e+00 3.771315e-02 1.451803e+01 > Total dipole moment: 33 5.504342e+00 7.005713e-01 3.268129e-02 5.548843e+00 1.399065e+01 1.780675e+00 8.306757e-02 1.410375e+01 > Total dipole moment: 34 5.064601e+00 -7.079556e-01 5.903302e-02 5.114183e+00 1.287293e+01 -1.799444e+00 1.500470e-01 1.299896e+01 > Total dipole moment: 35 5.063245e+00 -7.096137e-01 6.446837e-02 5.113135e+00 1.286949e+01 -1.803659e+00 1.638623e-01 1.299630e+01 > Total dipole moment: 36 5.444968e+00 -7.328449e-01 1.499570e-02 5.494084e+00 1.383973e+01 -1.862706e+00 3.811527e-02 1.396457e+01 > Total dipole moment: 37 5.442738e+00 -7.309599e-01 2.113284e-02 5.491643e+00 1.383406e+01 -1.857915e+00 5.371433e-02 1.395837e+01 > Total dipole moment: 38 5.298768e+00 8.063861e-01 3.511647e-02 5.359891e+00 1.346813e+01 2.049629e+00 8.925718e-02 1.362349e+01 > Total dipole moment: 39 5.297978e+00 8.028603e-01 3.998786e-02 5.358615e+00 1.346612e+01 2.040668e+00 1.016390e-01 1.362024e+01 > Total dipole moment: 40 5.767599e+00 -6.548424e-01 5.742572e-02 5.804939e+00 1.465978e+01 -1.664444e+00 1.459617e-01 1.475469e+01 > Total dipole moment: 41 6.060048e+00 -7.245196e-01 1.657431e-02 6.103227e+00 1.540311e+01 -1.841546e+00 4.212770e-02 1.551286e+01 > Total dipole moment: 42 5.923269e+00 6.852370e-01 3.653918e-02 5.962885e+00 1.505545e+01 1.741699e+00 9.287335e-02 1.515614e+01 > Total dipole moment: 43 6.888769e+00 -2.249498e-01 3.267744e-02 6.892518e+00 1.750951e+01 -5.717655e-01 8.305778e-02 1.751904e+01 > Total dipole moment: 44 7.147685e+00 -2.654527e-01 7.263233e-02 7.152982e+00 1.816761e+01 -6.747135e-01 1.846130e-01 1.818107e+01 > Total dipole moment: 45 7.130532e+00 -2.555385e-01 3.938533e-02 7.135218e+00 1.812401e+01 -6.495142e-01 1.001075e-01 1.813592e+01 > Total dipole moment: 46 5.001838e+00 -4.002905e-01 -1.023584e-02 5.017840e+00 1.271341e+01 -1.017437e+00 -2.601693e-02 1.275408e+01 > Total dipole moment: 47 5.411608e+00 -7.160842e-01 5.910073e-02 5.459100e+00 1.375494e+01 -1.820105e+00 1.502191e-01 1.387565e+01 > Total dipole moment: 48 5.790028e+00 -7.437775e-01 1.540070e-02 5.837625e+00 1.471679e+01 -1.890494e+00 3.914467e-02 1.483777e+01 > Total dipole moment: 49 5.646041e+00 7.923247e-01 3.503559e-02 5.701472e+00 1.435081e+01 2.013889e+00 8.905161e-02 1.449170e+01 < Electronic dipole moment: 0 -6.560722e-02 2.512578e-02 2.717331e-02 7.532597e-02 -1.667570e-01 6.386337e-02 6.906768e-02 1.914596e-01 < Electronic dipole moment: 1 -8.398222e-02 -2.569896e-02 7.365312e-02 1.146221e-01 -2.134616e-01 -6.532026e-02 1.872076e-01 2.913404e-01 < Electronic dipole moment: 2 -6.433343e-02 1.957282e-02 2.473619e-03 6.729045e-02 -1.635193e-01 4.974916e-02 6.287313e-03 1.710353e-01 < Electronic dipole moment: 3 -1.760448e-01 2.650135e-02 9.742087e-03 1.782947e-01 -4.474614e-01 6.735972e-02 2.476192e-02 4.531801e-01 < Electronic dipole moment: 4 8.500561e-02 1.430134e-01 -2.402969e-02 1.680959e-01 2.160627e-01 3.635040e-01 -6.107738e-02 4.272572e-01 < Electronic dipole moment: 5 4.112278e-02 1.262550e-01 -9.853077e-03 1.331483e-01 1.045237e-01 3.209082e-01 -2.504403e-02 3.384294e-01 < Electronic dipole moment: 6 -4.632184e-02 9.129018e-02 -4.927615e-03 1.024885e-01 -1.177384e-01 2.320365e-01 -1.252475e-02 2.604998e-01 < Electronic dipole moment: 7 -8.180279e-02 -4.441114e-02 8.770345e-02 1.278903e-01 -2.079220e-01 -1.128819e-01 2.229200e-01 3.250649e-01 < Electronic dipole moment: 8 -1.556646e-01 -1.705174e-03 -1.276103e-02 1.561961e-01 -3.956600e-01 -4.334121e-03 -3.243530e-02 3.970110e-01 < Electronic dipole moment: 9 2.200033e-02 5.129127e-02 7.146373e-02 9.067455e-02 5.591928e-02 1.303694e-01 1.816427e-01 2.304718e-01 < Electronic dipole moment: 10 -7.944601e-02 2.900260e-02 4.751049e-02 9.700549e-02 -2.019316e-01 7.371726e-02 1.207596e-01 2.465634e-01 < Electronic dipole moment: 11 -1.054728e-01 -4.843710e-02 5.424377e-02 1.281134e-01 -2.680851e-01 -1.231149e-01 1.378739e-01 3.256319e-01 < Electronic dipole moment: 12 -6.321048e-02 -1.069068e-03 8.767756e-02 1.080928e-01 -1.606650e-01 -2.717301e-03 2.228542e-01 2.747447e-01 < Electronic dipole moment: 13 1.914452e-02 5.320269e-02 1.369468e-02 5.817717e-02 4.866051e-02 1.352278e-01 3.480842e-02 1.478716e-01 < Electronic dipole moment: 14 3.630435e-02 1.055541e-01 -2.117220e-03 1.116430e-01 9.227646e-02 2.682918e-01 -5.381439e-03 2.837682e-01 < Electronic dipole moment: 15 6.984071e-02 8.572514e-02 -4.493797e-03 1.106649e-01 1.775174e-01 2.178916e-01 -1.142209e-02 2.812822e-01 < Electronic dipole moment: 16 -1.608261e-01 1.281378e-02 7.626432e-02 1.784530e-01 -4.087792e-01 3.256939e-02 1.938446e-01 4.535824e-01 < Electronic dipole moment: 17 -1.145517e-01 -1.794148e-01 6.613831e-02 2.229037e-01 -2.911615e-01 -4.560271e-01 1.681068e-01 5.665648e-01 < Electronic dipole moment: 18 5.681282e-02 1.635189e-01 -5.736679e-02 1.823652e-01 1.444038e-01 4.156237e-01 -1.458119e-01 4.635263e-01 < Electronic dipole moment: 19 6.487253e-02 4.226841e-02 -3.251390e-02 8.397748e-02 1.648896e-01 1.074356e-01 -8.264211e-02 2.134495e-01 < Electronic dipole moment: 20 -6.812103e-02 4.770377e-02 -5.960748e-04 8.316538e-02 -1.731464e-01 1.212509e-01 -1.515071e-03 2.113853e-01 < Electronic dipole moment: 21 -5.248167e-02 7.490964e-03 2.987959e-02 6.085417e-02 -1.333951e-01 1.904013e-02 7.594635e-02 1.546759e-01 < Electronic dipole moment: 22 -2.719579e-01 -1.349977e-02 2.898381e-02 2.738310e-01 -6.912483e-01 -3.431300e-02 7.366952e-02 6.960092e-01 < Electronic dipole moment: 23 -1.184548e-01 2.639482e-02 7.643748e-04 1.213624e-01 -3.010822e-01 6.708895e-02 1.942847e-03 3.084724e-01 < Electronic dipole moment: 24 -2.179233e-01 -8.756270e-03 8.629566e-02 2.345510e-01 -5.539059e-01 -2.225622e-02 2.193417e-01 5.961693e-01 < Electronic dipole moment: 25 -1.750279e-01 -2.878818e-02 7.562770e-02 1.928291e-01 -4.448767e-01 -7.317228e-02 1.922265e-01 4.901229e-01 < Electronic dipole moment: 26 -1.852521e-01 -9.641731e-02 8.422333e-02 2.251848e-01 -4.708640e-01 -2.450684e-01 2.140744e-01 5.723629e-01 < Electronic dipole moment: 27 -1.321772e-01 -1.474951e-01 7.770827e-02 2.127538e-01 -3.359610e-01 -3.748951e-01 1.975148e-01 5.407664e-01 < Electronic dipole moment: 28 -6.240723e-02 1.281313e-01 -2.051435e-02 1.439901e-01 -1.586234e-01 3.256774e-01 -5.214229e-02 3.659863e-01 < Electronic dipole moment: 29 -3.717100e-03 1.499925e-01 -3.149267e-02 1.533081e-01 -9.447928e-03 3.812431e-01 -8.004641e-02 3.896704e-01 < Electronic dipole moment: 30 -5.031479e-02 5.456430e-02 4.591718e-03 7.436346e-02 -1.278875e-01 1.386887e-01 1.167098e-02 1.890131e-01 < Electronic dipole moment: 31 -1.732056e-01 5.924169e-03 5.265125e-02 1.811282e-01 -4.402448e-01 1.505774e-02 1.338262e-01 4.603821e-01 < Electronic dipole moment: 32 -4.975302e-02 4.332908e-02 2.976739e-02 7.238004e-02 -1.264596e-01 1.101316e-01 7.566118e-02 1.839717e-01 < Electronic dipole moment: 33 -1.313124e-02 4.219462e-02 -5.709756e-03 4.455801e-02 -3.337630e-02 1.072480e-01 -1.451275e-02 1.132552e-01 < Electronic dipole moment: 34 -7.985669e-02 5.660716e-02 5.046917e-03 9.801496e-02 -2.029755e-01 1.438811e-01 1.282799e-02 2.491292e-01 < Electronic dipole moment: 35 -5.687086e-02 4.876756e-02 -1.012198e-03 7.492392e-02 -1.445513e-01 1.239548e-01 -2.572750e-03 1.904377e-01 < Electronic dipole moment: 36 -1.436415e-01 -4.699281e-03 1.790900e-02 1.448299e-01 -3.651003e-01 -1.194438e-02 4.552015e-02 3.681209e-01 < Electronic dipole moment: 37 -1.462085e-01 1.690027e-02 1.294905e-01 1.960366e-01 -3.716250e-01 4.295621e-02 3.291321e-01 4.982753e-01 < Electronic dipole moment: 38 -7.709891e-02 -1.940094e-01 1.135180e-01 2.376347e-01 -1.959659e-01 -4.931229e-01 2.885340e-01 6.040072e-01 < Electronic dipole moment: 39 8.397955e-02 1.871338e-01 -1.983032e-02 2.060700e-01 2.134548e-01 4.756467e-01 -5.040365e-02 5.237779e-01 < Electronic dipole moment: 40 7.472940e-02 2.480453e-02 3.353145e-02 8.558100e-02 1.899432e-01 6.304683e-02 8.522847e-02 2.175252e-01 < Electronic dipole moment: 41 2.331103e-03 3.265099e-02 4.800123e-02 5.810025e-02 5.925075e-03 8.299056e-02 1.220070e-01 1.476761e-01 < Electronic dipole moment: 42 -8.982301e-03 3.288507e-02 6.007710e-02 6.907509e-02 -2.283074e-02 8.358554e-02 1.527008e-01 1.755714e-01 < Electronic dipole moment: 43 -2.531271e-01 -2.027711e-02 3.525614e-02 2.563738e-01 -6.433851e-01 -5.153928e-02 8.961218e-02 6.516372e-01 < Electronic dipole moment: 44 -2.946132e-01 -8.328705e-03 1.106016e-01 3.148000e-01 -7.488323e-01 -2.116946e-02 2.811212e-01 8.001419e-01 < Electronic dipole moment: 45 -2.160125e-01 -2.120876e-01 1.024452e-01 3.195897e-01 -5.490490e-01 -5.390730e-01 2.603899e-01 8.123161e-01 < Electronic dipole moment: 46 -6.028663e-02 1.598535e-01 -2.869632e-02 1.732371e-01 -1.532334e-01 4.063071e-01 -7.293879e-02 4.403249e-01 < Electronic dipole moment: 47 -1.918232e-01 -1.522835e-02 6.499859e-02 2.031080e-01 -4.875660e-01 -3.870661e-02 1.652100e-01 5.162491e-01 < Electronic dipole moment: 48 -2.328768e-02 9.121861e-03 -4.748226e-03 2.545722e-02 -5.919139e-02 2.318546e-02 -1.206879e-02 6.470581e-02 < Electronic dipole moment: 49 -1.796465e-01 3.049790e-02 3.320986e-02 1.852184e-01 -4.566158e-01 7.751796e-02 8.441107e-02 4.707784e-01 > Electronic dipole moment: 0 6.427661e+00 -1.769116e-01 3.868698e-02 6.430212e+00 1.633749e+01 -4.496645e-01 9.833252e-02 1.634397e+01 > Electronic dipole moment: 1 6.427664e+00 -1.769116e-01 3.868699e-02 6.430214e+00 1.633749e+01 -4.496645e-01 9.833253e-02 1.634398e+01 > Electronic dipole moment: 2 6.428097e+00 -1.769122e-01 3.868777e-02 6.430647e+00 1.633860e+01 -4.496661e-01 9.833452e-02 1.634508e+01 > Electronic dipole moment: 3 6.428294e+00 -1.769124e-01 3.868797e-02 6.430844e+00 1.633910e+01 -4.496664e-01 9.833503e-02 1.634558e+01 > Electronic dipole moment: 4 7.215350e+00 -1.779606e-01 3.986638e-02 7.217654e+00 1.833959e+01 -4.523308e-01 1.013302e-01 1.834545e+01 > Electronic dipole moment: 5 7.482776e+00 -2.262125e-01 8.056903e-02 7.486629e+00 1.901932e+01 -5.749750e-01 2.047861e-01 1.902912e+01 > Electronic dipole moment: 6 7.464939e+00 -2.165675e-01 4.748544e-02 7.468231e+00 1.897399e+01 -5.504598e-01 1.206960e-01 1.898235e+01 > Electronic dipole moment: 7 6.429019e+00 -1.769572e-01 3.869557e-02 6.431570e+00 1.634094e+01 -4.497805e-01 9.835434e-02 1.634742e+01 > Electronic dipole moment: 8 6.435068e+00 -1.771491e-01 3.869991e-02 6.437623e+00 1.635632e+01 -4.502681e-01 9.836537e-02 1.636281e+01 > Electronic dipole moment: 9 6.423422e+00 -1.803938e-01 3.892429e-02 6.426072e+00 1.632671e+01 -4.585153e-01 9.893569e-02 1.633345e+01 > Electronic dipole moment: 10 6.428848e+00 -1.769831e-01 3.872785e-02 6.431400e+00 1.634050e+01 -4.498463e-01 9.843640e-02 1.634699e+01 > Electronic dipole moment: 11 6.428789e+00 -1.769598e-01 3.869010e-02 6.431341e+00 1.634036e+01 -4.497870e-01 9.834043e-02 1.634684e+01 > Electronic dipole moment: 12 6.405342e+00 -1.827906e-01 3.783930e-02 6.408061e+00 1.628076e+01 -4.646075e-01 9.617791e-02 1.628767e+01 > Electronic dipole moment: 13 6.352796e+00 -5.828922e-01 5.300901e-02 6.379702e+00 1.614720e+01 -1.481564e+00 1.347355e-01 1.621559e+01 > Electronic dipole moment: 14 6.429000e+00 -1.816141e-01 3.895699e-02 6.431683e+00 1.634089e+01 -4.616171e-01 9.901882e-02 1.634771e+01 > Electronic dipole moment: 15 6.427690e+00 -1.768766e-01 3.868008e-02 6.430240e+00 1.633756e+01 -4.495757e-01 9.831498e-02 1.634404e+01 > Electronic dipole moment: 16 6.439930e+00 -1.956120e-01 3.785475e-02 6.443011e+00 1.636867e+01 -4.971962e-01 9.621720e-02 1.637650e+01 > Electronic dipole moment: 17 6.637316e+00 -6.603944e-01 1.460334e-02 6.670104e+00 1.687038e+01 -1.678555e+00 3.711799e-02 1.695372e+01 > Electronic dipole moment: 18 6.429935e+00 -1.513771e-01 3.838451e-02 6.431831e+00 1.634327e+01 -3.847622e-01 9.756371e-02 1.634809e+01 > Electronic dipole moment: 19 6.430406e+00 -1.675072e-01 3.863105e-02 6.432703e+00 1.634447e+01 -4.257610e-01 9.819036e-02 1.635030e+01 > Electronic dipole moment: 20 6.289471e+00 2.612540e-01 4.301370e-02 6.295042e+00 1.598624e+01 6.640415e-01 1.093299e-01 1.600040e+01 > Electronic dipole moment: 21 6.426092e+00 -1.764380e-01 3.873396e-02 6.428631e+00 1.633350e+01 -4.484608e-01 9.845192e-02 1.633995e+01 > Electronic dipole moment: 22 6.193718e+00 -2.662597e-01 4.787863e-02 6.199623e+00 1.574286e+01 -6.767647e-01 1.216954e-01 1.575787e+01 > Electronic dipole moment: 23 6.126075e+00 -6.898740e-01 2.230195e-02 6.164838e+00 1.557093e+01 -1.753485e+00 5.668591e-02 1.566946e+01 > Electronic dipole moment: 24 6.421128e+00 -1.816022e-01 3.815676e-02 6.423809e+00 1.632088e+01 -4.615868e-01 9.698483e-02 1.632770e+01 > Electronic dipole moment: 25 6.056151e+00 7.697806e-01 4.088212e-02 6.105015e+00 1.539320e+01 1.956588e+00 1.039120e-01 1.551740e+01 > Electronic dipole moment: 26 6.143342e+00 -2.226543e-01 4.952181e-02 6.147575e+00 1.561482e+01 -5.659309e-01 1.258719e-01 1.562558e+01 > Electronic dipole moment: 27 6.335846e+00 -2.151444e-01 3.965761e-02 6.339622e+00 1.610412e+01 -5.468425e-01 1.007996e-01 1.611372e+01 > Electronic dipole moment: 28 6.358921e+00 -2.052271e-01 3.600357e-02 6.362334e+00 1.616277e+01 -5.216354e-01 9.151197e-02 1.617144e+01 > Electronic dipole moment: 29 6.421744e+00 -1.792983e-01 3.868101e-02 6.424363e+00 1.632245e+01 -4.557308e-01 9.831734e-02 1.632910e+01 > Electronic dipole moment: 30 6.415423e+00 -1.823770e-01 3.875245e-02 6.418132e+00 1.630638e+01 -4.635561e-01 9.849893e-02 1.631327e+01 > Electronic dipole moment: 31 5.396909e+00 -5.529809e-01 4.805717e-02 5.425378e+00 1.371758e+01 -1.405538e+00 1.221492e-01 1.378994e+01 > Electronic dipole moment: 32 5.698442e+00 -6.414673e-01 1.015528e-02 5.734442e+00 1.448400e+01 -1.630448e+00 2.581216e-02 1.457550e+01 > Electronic dipole moment: 33 5.533898e+00 7.580583e-01 2.799908e-02 5.585648e+00 1.406577e+01 1.926792e+00 7.116658e-02 1.419730e+01 > Electronic dipole moment: 34 5.094157e+00 -6.504686e-01 5.435081e-02 5.135805e+00 1.294806e+01 -1.653327e+00 1.381460e-01 1.305392e+01 > Electronic dipole moment: 35 5.092800e+00 -6.521267e-01 5.978616e-02 5.134731e+00 1.294461e+01 -1.657541e+00 1.519613e-01 1.305119e+01 > Electronic dipole moment: 36 5.474523e+00 -6.753579e-01 1.031349e-02 5.516033e+00 1.391485e+01 -1.716589e+00 2.621428e-02 1.402036e+01 > Electronic dipole moment: 37 5.472293e+00 -6.734729e-01 1.645063e-02 5.513604e+00 1.390918e+01 -1.711798e+00 4.181334e-02 1.401419e+01 > Electronic dipole moment: 38 5.328323e+00 8.638731e-01 3.043426e-02 5.397984e+00 1.354325e+01 2.195747e+00 7.735619e-02 1.372031e+01 > Electronic dipole moment: 39 5.327534e+00 8.603473e-01 3.530565e-02 5.396671e+00 1.354124e+01 2.186785e+00 8.973802e-02 1.371697e+01 > Electronic dipole moment: 40 5.797155e+00 -5.973553e-01 5.274351e-02 5.828089e+00 1.473490e+01 -1.518326e+00 1.340607e-01 1.481353e+01 > Electronic dipole moment: 41 6.089603e+00 -6.670326e-01 1.189210e-02 6.126038e+00 1.547823e+01 -1.695428e+00 3.022671e-02 1.557084e+01 > Electronic dipole moment: 42 5.952824e+00 7.427241e-01 3.185697e-02 5.999064e+00 1.513057e+01 1.887817e+00 8.097236e-02 1.524810e+01 > Electronic dipole moment: 43 6.918325e+00 -1.674628e-01 2.799523e-02 6.920408e+00 1.758463e+01 -4.256481e-01 7.115679e-02 1.758993e+01 > Electronic dipole moment: 44 7.177241e+00 -2.079657e-01 6.795012e-02 7.180575e+00 1.824273e+01 -5.285961e-01 1.727120e-01 1.825120e+01 > Electronic dipole moment: 45 7.160088e+00 -1.980515e-01 3.470312e-02 7.162910e+00 1.819913e+01 -5.033968e-01 8.820655e-02 1.820631e+01 > Electronic dipole moment: 46 5.031394e+00 -3.428035e-01 -1.491805e-02 5.043080e+00 1.278853e+01 -8.713197e-01 -3.791792e-02 1.281823e+01 > Electronic dipole moment: 47 5.441164e+00 -6.585972e-01 5.441852e-02 5.481147e+00 1.383006e+01 -1.673987e+00 1.383181e-01 1.393169e+01 > Electronic dipole moment: 48 5.819583e+00 -6.862905e-01 1.071849e-02 5.859920e+00 1.479191e+01 -1.744377e+00 2.724368e-02 1.489443e+01 > Electronic dipole moment: 49 5.675596e+00 8.498117e-01 3.035338e-02 5.738946e+00 1.442593e+01 2.160006e+00 7.715062e-02 1.458695e+01 < Transition dipole moment: 0 -> 1 -9.500629e-02 -1.019393e-01 -7.715642e-02 1.592826e-01 -2.414820e-01 -2.591040e-01 -1.961121e-01 4.048560e-01 < Transition dipole moment: 0 -> 2 -7.211196e-02 -1.517750e-01 -1.323678e+00 1.334301e+00 -1.832903e-01 -3.857736e-01 -3.364455e+00 3.391456e+00 < Transition dipole moment: 0 -> 3 -1.447850e-01 -1.330912e+00 1.344386e-01 1.345497e+00 -3.680068e-01 -3.382841e+00 3.417088e-01 3.419913e+00 < Transition dipole moment: 0 -> 4 -6.557239e-03 -5.887546e-02 -1.984621e-01 2.071148e-01 -1.666684e-02 -1.496465e-01 -5.044405e-01 5.264334e-01 < Transition dipole moment: 0 -> 5 -6.549123e-02 -1.964711e-02 -1.516025e-01 1.663082e-01 -1.664621e-01 -4.993798e-02 -3.853351e-01 4.227134e-01 < Transition dipole moment: 0 -> 6 5.544363e-03 -2.436942e-02 4.906101e-02 5.505989e-02 1.409237e-02 -6.194091e-02 1.247007e-01 1.399483e-01 < Transition dipole moment: 0 -> 7 -9.475232e-02 -2.288001e-03 1.482398e-01 1.759496e-01 -2.408364e-01 -5.815520e-03 3.767880e-01 4.472194e-01 < Transition dipole moment: 0 -> 8 1.544745e+00 -2.499467e-01 -8.092000e-02 1.566927e+00 3.926352e+00 -6.353012e-01 -2.056782e-01 3.982731e+00 < Transition dipole moment: 0 -> 9 -9.188242e-02 -5.875238e-02 -6.923500e-01 7.008871e-01 -2.335419e-01 -1.493337e-01 -1.759778e+00 1.781478e+00 < Transition dipole moment: 0 -> 10 -1.551170e-01 -6.384066e-01 4.580449e-02 6.585759e-01 -3.942681e-01 -1.622668e+00 1.164234e-01 1.673933e+00 < Transition dipole moment: 0 -> 11 3.566401e-02 1.046600e-01 -6.474439e-02 1.281307e-01 9.064890e-02 2.660193e-01 -1.645639e-01 3.256758e-01 < Transition dipole moment: 0 -> 12 -4.317563e-02 -3.681830e-02 -1.947123e-01 2.028117e-01 -1.097415e-01 -9.358280e-02 -4.949093e-01 5.154961e-01 < Transition dipole moment: 0 -> 13 -8.015818e-03 1.933822e-02 -6.406290e-02 6.739641e-02 -2.037418e-02 4.915287e-02 -1.628317e-01 1.713046e-01 < Transition dipole moment: 0 -> 14 -4.221321e-04 2.208040e-03 -2.657346e-03 3.480679e-03 -1.072953e-03 5.612280e-03 -6.754302e-03 8.847006e-03 < Transition dipole moment: 0 -> 15 -2.480954e-03 6.958491e-03 1.343130e-02 1.532891e-02 -6.305958e-03 1.768672e-02 3.413897e-02 3.896222e-02 < Transition dipole moment: 0 -> 16 2.409172e-02 -1.048332e-01 -5.915453e-01 6.012456e-01 6.123506e-02 -2.664594e-01 -1.503559e+00 1.528214e+00 < Transition dipole moment: 0 -> 17 -8.993332e-03 -6.486703e-01 1.016991e-01 6.566558e-01 -2.285878e-02 -1.648756e+00 2.584934e-01 1.669053e+00 < Transition dipole moment: 0 -> 18 2.393755e-02 8.091938e-02 1.685549e-02 8.605266e-02 6.084320e-02 2.056766e-01 4.284239e-02 2.187241e-01 < Transition dipole moment: 0 -> 19 8.388618e-02 3.884124e-02 -8.204593e-02 1.236004e-01 2.132174e-01 9.872461e-02 -2.085400e-01 3.141610e-01 < Transition dipole moment: 0 -> 20 -3.291840e-02 1.370695e-02 -6.506166e-03 3.624682e-02 -8.367025e-02 3.483959e-02 -1.653703e-02 9.213024e-02 < Transition dipole moment: 0 -> 21 3.818283e-01 5.264551e-02 5.105715e-02 3.888074e-01 9.705108e-01 1.338116e-01 1.297744e-01 9.882501e-01 < Transition dipole moment: 0 -> 22 -1.809001e-02 5.701674e-03 -1.292145e-02 2.295041e-02 -4.598022e-02 1.449221e-02 -3.284306e-02 5.833414e-02 < Transition dipole moment: 0 -> 23 -1.645244e-02 -3.674810e-03 7.860825e-03 1.860053e-02 -4.181794e-02 -9.340438e-03 1.998023e-02 4.727783e-02 < Transition dipole moment: 0 -> 24 -4.449829e-03 1.740536e-02 -7.023282e-02 7.249412e-02 -1.131034e-02 4.424003e-02 -1.785141e-01 1.842617e-01 < Transition dipole moment: 0 -> 25 2.544195e-04 -3.282357e-02 6.624378e-02 7.393031e-02 6.466701e-04 -8.342922e-02 1.683749e-01 1.879121e-01 < Transition dipole moment: 0 -> 26 2.324666e-03 -8.023411e-02 2.418022e-02 8.383078e-02 5.908714e-03 -2.039348e-01 6.146001e-02 2.130766e-01 < Transition dipole moment: 0 -> 27 3.490228e-03 1.245223e-01 3.415292e-02 1.291681e-01 8.871276e-03 3.165042e-01 8.680807e-02 3.283127e-01 < Transition dipole moment: 0 -> 28 -4.794423e-02 2.250254e-01 7.107878e-01 7.470973e-01 -1.218621e-01 5.719576e-01 1.806643e+00 1.898932e+00 < Transition dipole moment: 0 -> 29 -5.493526e-02 5.941982e-01 -2.249876e-01 6.377373e-01 -1.396315e-01 1.510302e+00 -5.718615e-01 1.620967e+00 < Transition dipole moment: 0 -> 30 1.493815e-01 2.378767e-01 1.494170e-01 3.181597e-01 3.796900e-01 6.046223e-01 3.797803e-01 8.086815e-01 < Transition dipole moment: 0 -> 31 -1.831286e-02 2.517123e-02 5.460952e-02 6.285819e-02 -4.654665e-02 6.397890e-02 1.388036e-01 1.597696e-01 < Transition dipole moment: 0 -> 32 1.283127e-02 -5.841736e-02 -2.326308e-02 6.417476e-02 3.261384e-02 -1.484821e-01 -5.912886e-02 1.631160e-01 < Transition dipole moment: 0 -> 33 -6.581463e-03 -1.767506e-01 9.715903e-02 2.018018e-01 -1.672841e-02 -4.492553e-01 2.469537e-01 5.129291e-01 < Transition dipole moment: 0 -> 34 1.871994e-02 3.071297e-01 -1.289803e-01 3.336390e-01 4.758136e-02 7.806460e-01 -3.278353e-01 8.480260e-01 < Transition dipole moment: 0 -> 35 -1.023493e-02 -8.825009e-02 -2.462028e-01 2.617416e-01 -2.601460e-02 -2.243094e-01 -6.257853e-01 6.652809e-01 < Transition dipole moment: 0 -> 36 7.968680e-02 2.445597e-03 1.516432e-03 7.973874e-02 2.025437e-01 6.216089e-03 3.854387e-03 2.026757e-01 < Transition dipole moment: 0 -> 37 -1.134560e-02 -1.027945e-03 7.870803e-03 1.384662e-02 -2.883764e-02 -2.612776e-03 2.000559e-02 3.519460e-02 < Transition dipole moment: 0 -> 38 1.119224e-01 6.096523e-03 -4.844956e-03 1.121930e-01 2.844784e-01 1.549582e-02 -1.231465e-02 2.851662e-01 < Transition dipole moment: 0 -> 39 1.081303e+00 -2.759982e-02 -1.009699e-02 1.081703e+00 2.748400e+00 -7.015175e-02 -2.566400e-02 2.749415e+00 < Transition dipole moment: 0 -> 40 5.431933e-02 1.456002e-03 1.096069e-02 5.543326e-02 1.380660e-01 3.700789e-03 2.785929e-02 1.408973e-01 < Transition dipole moment: 0 -> 41 1.087410e-01 -6.240039e-03 -1.745014e-03 1.089339e-01 2.763922e-01 -1.586060e-02 -4.435385e-03 2.768824e-01 < Transition dipole moment: 0 -> 42 -3.900937e-02 6.581413e-03 1.364236e-03 3.958418e-02 -9.915195e-02 1.672829e-02 3.467543e-03 1.006130e-01 < Transition dipole moment: 0 -> 43 1.041912e+00 -1.490452e-02 5.656700e-03 1.042034e+00 2.648276e+00 -3.788351e-02 1.437790e-02 2.648586e+00 < Transition dipole moment: 0 -> 44 -9.490343e-02 -6.295306e-02 -2.287321e-01 2.555154e-01 -2.412205e-01 -1.600108e-01 -5.813790e-01 6.494554e-01 < Transition dipole moment: 0 -> 45 -1.056278e-01 -2.092440e-01 5.069894e-02 2.398139e-01 -2.684792e-01 -5.318454e-01 1.288639e-01 6.095462e-01 < Transition dipole moment: 0 -> 46 4.262376e-02 7.065678e-03 -1.549567e-02 4.590016e-02 1.083388e-01 1.795917e-02 -3.938606e-02 1.166666e-01 < Transition dipole moment: 0 -> 47 -7.872122e-01 3.167768e-02 1.465751e-02 7.879856e-01 -2.000894e+00 8.051664e-02 3.725568e-02 2.002860e+00 < Transition dipole moment: 0 -> 48 1.336909e-01 -7.848107e-03 -1.363686e-02 1.346136e-01 3.398085e-01 -1.994790e-02 -3.466144e-02 3.421537e-01 < Transition dipole moment: 0 -> 49 -4.409849e-02 1.991879e-02 -5.459778e-03 4.869543e-02 -1.120872e-01 5.062852e-02 -1.387737e-02 1.237714e-01 > Transition dipole moment: 0 -> 1 -2.063615e-03 1.636030e-05 4.623659e-05 2.064198e-03 -5.245187e-03 4.158374e-05 1.175217e-04 5.246669e-03 > Transition dipole moment: 0 -> 2 -2.773796e-02 7.282970e-05 9.248555e-04 2.775347e-02 -7.050287e-02 1.851147e-04 2.350749e-03 7.054230e-02 > Transition dipole moment: 0 -> 3 -3.330834e-02 2.623779e-04 5.033904e-04 3.331317e-02 -8.466137e-02 6.668982e-04 1.279491e-03 8.467366e-02 > Transition dipole moment: 0 -> 4 -1.183129e+00 4.520201e-03 2.232756e-02 1.183348e+00 -3.007213e+00 1.148921e-02 5.675102e-02 3.007771e+00 > Transition dipole moment: 0 -> 5 -9.246080e-03 8.297706e-02 -1.529463e-01 1.742506e-01 -2.350120e-02 2.109067e-01 -3.887509e-01 4.429009e-01 > Transition dipole moment: 0 -> 6 9.403215e-02 -1.660615e-01 -8.474726e-02 2.088075e-01 2.390059e-01 -4.220864e-01 -2.154061e-01 5.307359e-01 > Transition dipole moment: 0 -> 7 -5.333508e-02 2.402852e-04 2.788313e-03 5.340845e-02 -1.355643e-01 6.107441e-04 7.087187e-03 1.357508e-01 > Transition dipole moment: 0 -> 8 -1.148583e-01 -1.152893e-03 1.977535e-03 1.148811e-01 -2.919408e-01 -2.930362e-03 5.026394e-03 2.919988e-01 > Transition dipole moment: 0 -> 9 8.992792e-02 -1.075888e-03 -1.243351e-03 8.994295e-02 2.285740e-01 -2.734636e-03 -3.160284e-03 2.286122e-01 > Transition dipole moment: 0 -> 10 -2.488283e-03 2.698553e-03 -7.972555e-03 8.776980e-03 -6.324585e-03 6.859040e-03 -2.026422e-02 2.230886e-02 > Transition dipole moment: 0 -> 11 3.061892e-03 -3.833255e-03 -4.581391e-03 6.712539e-03 7.782556e-03 -9.743165e-03 -1.164474e-02 1.706158e-02 > Transition dipole moment: 0 -> 12 -1.520251e-02 -5.215421e-03 -3.119491e-02 3.509187e-02 -3.864093e-02 -1.325628e-02 -7.928956e-02 8.919464e-02 > Transition dipole moment: 0 -> 13 1.507047e-01 6.337063e-01 -2.392573e-02 6.518190e-01 3.830532e-01 1.610721e+00 -6.081316e-02 1.656759e+00 > Transition dipole moment: 0 -> 14 -1.061358e-02 1.189045e-01 -2.645754e-03 1.194065e-01 -2.697703e-02 3.022251e-01 -6.724837e-03 3.035012e-01 > Transition dipole moment: 0 -> 15 -2.022123e-02 -9.951285e-04 8.580090e-03 2.198878e-02 -5.139726e-02 -2.529365e-03 2.180842e-02 5.588992e-02 > Transition dipole moment: 0 -> 16 -1.664466e-03 7.257667e-03 5.207427e-02 5.260394e-02 -4.230651e-03 1.844715e-02 1.323596e-01 1.337059e-01 > Transition dipole moment: 0 -> 17 -3.016452e-02 2.652916e-02 2.730058e-01 2.759454e-01 -7.667058e-02 6.743040e-02 6.939116e-01 7.013833e-01 > Transition dipole moment: 0 -> 18 7.932866e-02 -6.124421e-02 2.347121e-02 1.029310e-01 2.016334e-01 -1.556673e-01 5.965789e-02 2.616245e-01 > Transition dipole moment: 0 -> 19 2.815433e-02 -3.497098e-02 1.119141e-02 4.626968e-02 7.156118e-02 -8.888737e-02 2.844573e-02 1.176058e-01 > Transition dipole moment: 0 -> 20 -2.164295e-01 2.770439e-01 -7.577433e-03 3.516425e-01 -5.501091e-01 7.041755e-01 -1.925992e-02 8.937864e-01 > Transition dipole moment: 0 -> 21 -2.415555e-03 1.695148e-02 -6.392028e-03 1.827692e-02 -6.139729e-03 4.308638e-02 -1.624692e-02 4.645530e-02 > Transition dipole moment: 0 -> 22 3.611966e-01 -5.096145e-02 -8.144924e-03 3.648649e-01 9.180703e-01 -1.295311e-01 -2.070234e-02 9.273941e-01 > Transition dipole moment: 0 -> 23 -1.149962e-02 3.028958e-03 1.526062e-01 1.530688e-01 -2.922911e-02 7.698845e-03 3.878863e-01 3.890622e-01 > Transition dipole moment: 0 -> 24 4.642675e-03 5.805225e-04 2.583498e-02 2.625524e-02 1.180051e-02 1.475541e-03 6.566598e-02 6.673418e-02 > Transition dipole moment: 0 -> 25 2.336080e-02 -8.605984e-02 -8.596311e-03 8.958749e-02 5.937724e-02 -2.187423e-01 -2.184965e-02 2.277087e-01 > Transition dipole moment: 0 -> 26 2.864855e-01 -1.113358e-01 5.089427e-03 3.074012e-01 7.281736e-01 -2.829874e-01 1.293603e-02 7.813361e-01 > Transition dipole moment: 0 -> 27 8.102164e-02 1.523983e-02 -4.036760e-04 8.244345e-02 2.059365e-01 3.873578e-02 -1.026042e-03 2.095504e-01 > Transition dipole moment: 0 -> 28 -1.271233e-03 -7.001864e-06 -8.696871e-02 8.697800e-02 -3.231152e-03 -1.779697e-05 -2.210525e-01 2.210761e-01 > Transition dipole moment: 0 -> 29 -1.702971e-02 -1.837241e-03 -1.553375e-02 2.312323e-02 -4.328522e-02 -4.669801e-03 -3.948285e-02 5.877340e-02 > Transition dipole moment: 0 -> 30 2.711191e-02 4.210512e-03 4.562533e-03 2.781368e-02 6.891161e-02 1.070206e-02 1.159680e-02 7.069533e-02 > Transition dipole moment: 0 -> 31 2.971835e-01 -6.055655e-03 -3.574965e-03 2.972667e-01 7.553653e-01 -1.539194e-02 -9.086657e-03 7.555767e-01 > Transition dipole moment: 0 -> 32 5.672263e-03 -3.014449e-03 8.177928e-02 8.203116e-02 1.441746e-02 -7.661967e-03 2.078622e-01 2.085025e-01 > Transition dipole moment: 0 -> 33 8.800368e-02 -6.435649e-02 -4.608191e-03 1.091221e-01 2.236831e-01 -1.635779e-01 -1.171286e-02 2.773609e-01 > Transition dipole moment: 0 -> 34 1.812418e-02 3.534589e-02 3.242304e-02 5.127447e-02 4.606709e-02 8.984031e-02 8.241116e-02 1.303267e-01 > Transition dipole moment: 0 -> 35 1.027031e-02 -8.206985e-03 1.186272e-01 1.193534e-01 2.610452e-02 -2.086008e-02 3.015202e-01 3.033662e-01 > Transition dipole moment: 0 -> 36 7.993538e-03 4.276400e-03 1.438072e-02 1.699969e-02 2.031755e-02 1.086953e-02 3.655215e-02 4.320890e-02 > Transition dipole moment: 0 -> 37 6.595509e-02 2.845688e-02 5.231816e-03 7.202250e-02 1.676412e-01 7.233018e-02 1.329795e-02 1.830630e-01 > Transition dipole moment: 0 -> 38 -2.818838e-02 1.860618e-02 2.395731e-04 3.377620e-02 -7.164772e-02 4.729219e-02 6.089343e-04 8.585055e-02 > Transition dipole moment: 0 -> 39 1.414964e-02 -1.150341e-02 2.467912e-03 1.840194e-02 3.596480e-02 -2.923876e-02 6.272809e-03 4.677307e-02 > Transition dipole moment: 0 -> 40 -6.322769e-01 -5.220796e-02 6.871474e-03 6.344659e-01 -1.607088e+00 -1.326994e-01 1.746555e-02 1.612652e+00 > Transition dipole moment: 0 -> 41 -2.451062e-02 5.702679e-03 -1.941545e-01 1.957786e-01 -6.229979e-02 1.449477e-02 -4.934915e-01 4.976196e-01 > Transition dipole moment: 0 -> 42 -3.055396e-01 2.803066e-01 4.121209e-03 4.146604e-01 -7.766042e-01 7.124685e-01 1.047507e-02 1.053962e+00 > Transition dipole moment: 0 -> 43 4.199184e-01 -1.047500e-02 -1.537948e-02 4.203305e-01 1.067326e+00 -2.662480e-02 -3.909075e-02 1.068374e+00 > Transition dipole moment: 0 -> 44 -3.649528e-03 -6.385082e-02 1.453835e-01 1.588289e-01 -9.276176e-03 -1.622926e-01 3.695280e-01 4.037028e-01 > Transition dipole moment: 0 -> 45 -1.170444e-02 1.407577e-01 7.124674e-02 1.581955e-01 -2.974973e-02 3.577705e-01 1.810912e-01 4.020930e-01 > Transition dipole moment: 0 -> 46 1.769771e-02 1.169423e-02 5.048523e-01 5.052977e-01 4.498309e-02 2.972378e-02 1.283207e+00 1.284339e+00 > Transition dipole moment: 0 -> 47 -4.156925e-01 -4.596795e-02 4.678653e-03 4.182526e-01 -1.056585e+00 -1.168389e-01 1.189195e-02 1.063092e+00 > Transition dipole moment: 0 -> 48 -4.742064e-03 4.015791e-03 -1.447763e-01 1.449096e-01 -1.205313e-02 1.020712e-02 -3.679847e-01 3.683235e-01 > Transition dipole moment: 0 -> 49 -1.479950e-01 2.063525e-01 1.902547e-03 2.539439e-01 -3.761659e-01 5.244958e-01 4.835794e-03 6.454611e-01 < Core repulsion: 2.190779e+01 5.961461e+02 > Core repulsion: 2.185489e+01 5.947066e+02 < (inc. core rep.): -1.185591e+01 -3.226184e+02 > (inc. core rep.): 4.090989e+00 1.113224e+02 < Atom coordinates: 0 C 1.179654e-04 4.070798e-02 -1.188489e-03 6.242460e-05 2.154173e-02 -6.289213e-04 < Atom coordinates: 1 C 2.822991e+00 -2.543244e-02 2.590963e-03 1.493862e+00 -1.345827e-02 1.371079e-03 < Atom coordinates: 2 H -6.612862e-01 1.970307e+00 7.012371e-04 -3.499376e-01 1.042642e+00 3.710787e-04 < Atom coordinates: 3 H -6.954902e-01 -9.806890e-01 -1.739737e+00 -3.680376e-01 -5.189583e-01 -9.206289e-01 < Atom coordinates: 4 H -6.990807e-01 -9.812559e-01 1.702589e+00 -3.699376e-01 -5.192583e-01 9.009711e-01 < Atom coordinates: 5 H 3.496182e+00 8.986313e-01 -1.667799e+00 1.850100e+00 4.755352e-01 -8.825614e-01 < Atom coordinates: 6 H 3.458317e+00 9.931300e-01 1.718462e+00 1.830062e+00 5.255417e-01 9.093711e-01 < Atom coordinates: 7 H 3.515009e+00 -1.962591e+00 -1.188489e-03 1.860062e+00 -1.038558e+00 -6.289213e-04 > Atom coordinates: 0 C 0.000000e+00 3.779452e-02 0.000000e+00 0.000000e+00 2.000000e-02 0.000000e+00 > Atom coordinates: 1 C 2.822873e+00 -2.834589e-02 3.779452e-03 1.493800e+00 -1.500000e-02 2.000000e-03 > Atom coordinates: 2 H -6.614042e-01 1.967394e+00 1.889726e-03 -3.500000e-01 1.041100e+00 1.000000e-03 > Atom coordinates: 3 H -6.956082e-01 -9.836025e-01 -1.738548e+00 -3.681000e-01 -5.205000e-01 -9.200000e-01 > Atom coordinates: 4 H -6.991987e-01 -9.841694e-01 1.703777e+00 -3.700000e-01 -5.208000e-01 9.016000e-01 > Atom coordinates: 5 H 3.499584e+00 9.826576e-01 -1.702076e+00 1.851900e+00 5.200000e-01 -9.007000e-01 > Atom coordinates: 6 H 3.458199e+00 9.902165e-01 1.719651e+00 1.830000e+00 5.240000e-01 9.100000e-01 > Atom coordinates: 7 H 3.514891e+00 -1.965504e+00 0.000000e+00 1.860000e+00 -1.040100e+00 0.000000e+00 < Energy of MO: 0 occ -1.269825e+00 -3.455397e+01 < Energy of MO: 1 occ -8.285863e-01 -2.254716e+01 < Energy of MO: 2 occ -5.663729e-01 -1.541191e+01 < Energy of MO: 3 occ -5.653717e-01 -1.538467e+01 < Energy of MO: 4 occ -4.989722e-01 -1.357783e+01 < Energy of MO: 5 occ -4.421119e-01 -1.203057e+01 < Energy of MO: 6 occ -4.378590e-01 -1.191485e+01 < Energy of MO: 7 unocc 1.453597e-01 3.955471e+00 < Energy of MO: 8 unocc 1.478249e-01 4.022552e+00 < Energy of MO: 9 unocc 1.508733e-01 4.105504e+00 < Energy of MO: 10 unocc 1.548085e-01 4.212587e+00 < Energy of MO: 11 unocc 1.732411e-01 4.714168e+00 < Energy of MO: 12 unocc 1.806441e-01 4.915616e+00 < Energy of MO: 13 unocc 1.839025e-01 5.004282e+00 > Energy of MO: 0 occ -3.497052e+00 -9.516038e+01 > Energy of MO: 1 occ -3.053191e+00 -8.308223e+01 > Energy of MO: 2 occ -2.775556e+00 -7.552733e+01 > Energy of MO: 3 occ -2.773839e+00 -7.548061e+01 > Energy of MO: 4 occ -2.677510e+00 -7.285934e+01 > Energy of MO: 5 occ -2.619512e+00 -7.128112e+01 > Energy of MO: 6 occ -2.554169e+00 -6.950303e+01 > Energy of MO: 7 unocc -2.493863e+00 -6.786200e+01 > Energy of MO: 8 unocc -2.472863e+00 -6.729057e+01 > Energy of MO: 9 unocc -2.471504e+00 -6.725360e+01 > Energy of MO: 10 unocc -2.408741e+00 -6.554570e+01 > Energy of MO: 11 unocc -2.069090e+00 -5.630326e+01 > Energy of MO: 12 unocc -2.012355e+00 -5.475940e+01 > Energy of MO: 13 unocc -1.993471e+00 -5.424554e+01 < Electronic energy(SCF): -1.212493e+01 -3.299388e+02 > Electronic energy(SCF): 4.050411e+00 1.102182e+02 < Core repulsion energy: 2.189056e+01 5.956771e+02 > Core repulsion energy: 2.183771e+01 5.942391e+02 < Total Dipole moment(SCF): -4.878641e-02 -1.636788e-02 3.994702e-02 6.514434e-02 -1.240027e-01 -4.160300e-02 1.015352e-01 1.655804e-01 > Total Dipole moment(SCF): 6.641369e+00 -1.593613e-01 3.157908e-02 6.643356e+00 1.688068e+01 -4.050561e-01 8.026604e-02 1.688573e+01 < Electronic Dipole moment(SCF): -1.765373e-03 4.285062e-02 7.698524e-03 4.357246e-02 -4.487132e-03 1.089154e-01 1.956770e-02 1.107502e-01 > Electronic Dipole moment(SCF): 6.686521e+00 -1.462942e-01 1.815720e-02 6.688146e+00 1.699545e+01 -3.718429e-01 4.615101e-02 1.699958e+01 < Core Dipole moment: -4.702103e-02 -5.921850e-02 3.224849e-02 8.220568e-02 -1.195156e-01 -1.505184e-01 8.196751e-02 2.089460e-01 > Core Dipole moment: -4.515237e-02 -1.306707e-02 1.342188e-02 4.888386e-02 -1.147659e-01 -3.321319e-02 3.411503e-02 1.242504e-01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.182050e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.149962e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 4.175410e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 3.624554e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 3.772826e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 3.790192e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 3.956620e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 4.000514e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -7.102100e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.536237e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Excitation energies: 1 2.694214e-01 7.331389e+00 5.600218e-01 (5 -> 9) < Excitation energies: 2 2.862561e-01 7.789487e+00 7.919800e-01 (6 -> 7) < Excitation energies: 3 2.888398e-01 7.859794e+00 6.507762e-01 (5 -> 8) < Excitation energies: 4 2.928925e-01 7.970074e+00 6.780659e-01 (6 -> 10) < Excitation energies: 5 2.971947e-01 8.087145e+00 -5.443795e-01 (5 -> 10) < Excitation energies: 6 3.006958e-01 8.182413e+00 5.777174e-01 (5 -> 13) < Excitation energies: 7 3.238145e-01 8.811512e+00 -6.466067e-01 (6 -> 9) < Excitation energies: 8 3.247137e-01 8.835980e+00 -6.969252e-01 (4 -> 7) < Excitation energies: 9 3.363894e-01 9.153694e+00 8.090308e-01 (6 -> 11) < Excitation energies: 10 3.392399e-01 9.231262e+00 8.879933e-01 (5 -> 11) < Excitation energies: 11 3.423464e-01 9.315793e+00 5.805013e-01 (5 -> 7) < Excitation energies: 12 3.476711e-01 9.460688e+00 5.419520e-01 (6 -> 8) < Excitation energies: 13 3.499666e-01 9.523151e+00 6.853858e-01 (5 -> 12) < Excitation energies: 14 3.607670e-01 9.817050e+00 6.490826e-01 (6 -> 13) < Excitation energies: 15 3.635826e-01 9.893664e+00 6.302382e-01 (6 -> 12) < Excitation energies: 16 3.884861e-01 1.057133e+01 6.901595e-01 (4 -> 8) < Excitation energies: 17 3.937076e-01 1.071341e+01 8.811948e-01 (4 -> 9) < Excitation energies: 18 3.993771e-01 1.086769e+01 8.097320e-01 (4 -> 10) < Excitation energies: 19 4.038378e-01 1.098907e+01 -8.138510e-01 (4 -> 12) < Excitation energies: 20 4.047086e-01 1.101277e+01 9.354757e-01 (4 -> 13) < Excitation energies: 21 4.127465e-01 1.123149e+01 7.651660e-01 (4 -> 11) < Excitation energies: 22 4.363582e-01 1.187401e+01 -6.201422e-01 (3 -> 7) < Excitation energies: 23 4.379067e-01 1.191614e+01 -6.061972e-01 (2 -> 7) < Excitation energies: 24 4.654511e-01 1.266567e+01 6.400044e-01 (3 -> 8) < Excitation energies: 25 4.694022e-01 1.277319e+01 6.182859e-01 (2 -> 8) < Excitation energies: 26 4.730598e-01 1.287272e+01 5.543211e-01 (3 -> 9) < Excitation energies: 27 4.747342e-01 1.291828e+01 6.297645e-01 (2 -> 9) < Excitation energies: 28 4.780431e-01 1.300832e+01 7.606345e-01 (3 -> 10) < Excitation energies: 29 4.823126e-01 1.312450e+01 7.729410e-01 (2 -> 10) < Excitation energies: 30 4.884643e-01 1.329190e+01 5.913022e-01 (2 -> 13) < Excitation energies: 31 4.914566e-01 1.337332e+01 8.137395e-01 (2 -> 11) < Excitation energies: 32 4.920128e-01 1.338846e+01 7.543279e-01 (3 -> 11) < Excitation energies: 33 4.970121e-01 1.352450e+01 8.239592e-01 (2 -> 12) < Excitation energies: 34 5.036307e-01 1.370460e+01 6.889459e-01 (3 -> 13) < Excitation energies: 35 5.058309e-01 1.376447e+01 5.391790e-01 (2 -> 13) < Excitation energies: 36 7.103714e-01 1.933034e+01 -7.705845e-01 (1 -> 7) < Excitation energies: 37 7.158906e-01 1.948053e+01 7.601948e-01 (1 -> 8) < Excitation energies: 38 7.178833e-01 1.953476e+01 9.323925e-01 (1 -> 9) < Excitation energies: 39 7.281259e-01 1.981347e+01 9.146641e-01 (1 -> 10) < Excitation energies: 40 7.455815e-01 2.028847e+01 -7.045074e-01 (1 -> 11) < Excitation energies: 41 7.481821e-01 2.035923e+01 8.871446e-01 (1 -> 13) < Excitation energies: 42 7.486327e-01 2.037149e+01 6.412302e-01 (1 -> 11) < Excitation energies: 43 1.110002e+00 3.020493e+01 -6.139840e-01 (0 -> 7) < Excitation energies: 44 1.151697e+00 3.133953e+01 7.288932e-01 (0 -> 8) < Excitation energies: 45 1.155332e+00 3.143844e+01 9.305386e-01 (0 -> 9) < Excitation energies: 46 1.164631e+00 3.169148e+01 9.219444e-01 (0 -> 10) < Excitation energies: 47 1.173764e+00 3.194000e+01 8.458764e-01 (0 -> 11) < Excitation energies: 48 1.180585e+00 3.212560e+01 9.759942e-01 (0 -> 12) < Excitation energies: 49 1.183468e+00 3.220405e+01 9.824966e-01 (0 -> 13) > Excitation energies: 1 -5.316756e-02 -1.446775e+00 1.809603e-03 (6 -> 7) > Excitation energies: 2 -3.590738e-02 -9.770973e-01 3.028101e-02 (6 -> 7) > Excitation energies: 3 -2.056741e-02 -5.596721e-01 2.153824e-02 (6 -> 7) > Excitation energies: 4 2.501923e-02 6.808132e-01 9.734720e-01 (6 -> 7) > Excitation energies: 5 4.155852e-02 1.130874e+00 8.981672e-01 (6 -> 8) > Excitation energies: 6 4.365853e-02 1.188018e+00 8.980235e-01 (6 -> 9) > Excitation energies: 7 8.129605e-02 2.212196e+00 5.671402e-02 (6 -> 7) > Excitation energies: 8 8.340572e-02 2.269603e+00 7.850390e-02 (6 -> 7) > Excitation energies: 9 1.520650e-01 4.137933e+00 8.719966e-02 (6 -> 11) > Excitation energies: 10 1.892472e-01 5.149719e+00 4.313863e-02 (6 -> 8) > Excitation energies: 11 1.906932e-01 5.189068e+00 4.283085e-02 (6 -> 9) > Excitation energies: 12 2.030931e-01 5.526489e+00 1.727876e-01 (6 -> 10) > Excitation energies: 13 2.577144e-01 7.012822e+00 9.188243e-01 (5 -> 11) > Excitation energies: 14 2.776200e-01 7.554485e+00 1.201177e-02 (5 -> 13) > Excitation energies: 15 2.786970e-01 7.583791e+00 1.221635e-01 (5 -> 11) > Excitation energies: 16 2.994259e-01 8.147859e+00 6.816504e-01 (5 -> 12) > Excitation energies: 17 3.004087e-01 8.174601e+00 5.527429e-01 (5 -> 12) > Excitation energies: 18 3.008996e-01 8.187960e+00 2.615484e-01 (5 -> 12) > Excitation energies: 19 3.012362e-01 8.197119e+00 -2.272478e-01 (5 -> 13) > Excitation energies: 20 3.021930e-01 8.223155e+00 4.746308e-01 (5 -> 13) > Excitation energies: 21 3.023978e-01 8.228727e+00 4.079354e-01 (5 -> 13) > Excitation energies: 22 3.391827e-01 9.229704e+00 5.587342e-01 (6 -> 11) > Excitation energies: 23 3.463449e-01 9.424600e+00 9.185667e-01 (6 -> 12) > Excitation energies: 24 3.629374e-01 9.876109e+00 8.774132e-02 (5 -> 10) > Excitation energies: 25 3.653647e-01 9.942160e+00 8.767773e-01 (6 -> 13) > Excitation energies: 26 4.113584e-01 1.119372e+01 5.953763e-01 (6 -> 11) > Excitation energies: 27 4.876723e-01 1.327034e+01 2.590387e-01 (4 -> 11) > Excitation energies: 28 5.306542e-01 1.443995e+01 1.638358e-01 (4 -> 12) > Excitation energies: 29 5.456768e-01 1.484874e+01 9.333803e-02 (4 -> 11) > Excitation energies: 30 5.487257e-01 1.493171e+01 5.056526e-02 (4 -> 12) > Excitation energies: 31 5.592008e-01 1.521675e+01 9.235786e-01 (4 -> 11) > Excitation energies: 32 5.873344e-01 1.598231e+01 9.192838e-01 (4 -> 12) > Excitation energies: 33 6.043010e-01 1.644400e+01 9.223464e-01 (4 -> 13) > Excitation energies: 34 6.986861e-01 1.901237e+01 9.946793e-01 (2 -> 11) > Excitation energies: 35 7.025157e-01 1.911658e+01 9.912882e-01 (3 -> 11) > Excitation energies: 36 7.572530e-01 2.060607e+01 9.781735e-01 (2 -> 12) > Excitation energies: 37 7.590256e-01 2.065430e+01 9.751792e-01 (3 -> 12) > Excitation energies: 38 7.740411e-01 2.106290e+01 9.949078e-01 (2 -> 13) > Excitation energies: 39 7.781559e-01 2.117487e+01 9.911826e-01 (3 -> 13) > Excitation energies: 40 8.675121e-01 2.360640e+01 9.345807e-01 (1 -> 11) > Excitation energies: 41 8.921136e-01 2.427584e+01 9.433915e-01 (1 -> 12) > Excitation energies: 42 9.107063e-01 2.478178e+01 9.227330e-01 (1 -> 13) > Excitation energies: 43 9.754928e-01 2.654472e+01 9.737184e-01 (0 -> 7) > Excitation energies: 44 1.006641e+00 2.739232e+01 9.815556e-01 (0 -> 8) > Excitation energies: 45 1.008032e+00 2.743017e+01 9.809177e-01 (0 -> 9) > Excitation energies: 46 1.042917e+00 2.837945e+01 9.846879e-01 (0 -> 10) > Excitation energies: 47 1.380451e+00 3.756429e+01 9.849439e-01 (0 -> 11) > Excitation energies: 48 1.426108e+00 3.880668e+01 9.785948e-01 (0 -> 12) > Excitation energies: 49 1.444389e+00 3.930414e+01 9.770593e-01 (0 -> 13) < Total dipole moment: 0 -4.878641e-02 -1.636788e-02 3.994702e-02 6.514434e-02 -1.240027e-01 -4.160300e-02 1.015352e-01 1.655804e-01 < Total dipole moment: 1 -6.044065e-02 -5.891634e-02 8.326658e-02 1.185645e-01 -1.536249e-01 -1.497504e-01 2.116426e-01 3.013609e-01 < Total dipole moment: 2 3.166336e-03 -7.921844e-03 5.450260e-02 5.516625e-02 8.048026e-03 -2.013532e-02 1.385318e-01 1.402186e-01 < Total dipole moment: 3 -1.194732e-01 1.285915e-02 8.636730e-02 1.479815e-01 -3.036706e-01 3.268471e-02 2.195238e-01 3.761314e-01 < Total dipole moment: 4 8.437788e-02 6.774464e-02 -6.005086e-02 1.237541e-01 2.144672e-01 1.721897e-01 -1.526341e-01 3.145515e-01 < Total dipole moment: 5 1.692085e-02 6.440032e-02 -4.656269e-02 8.125147e-02 4.300851e-02 1.636893e-01 -1.183506e-01 2.065207e-01 < Total dipole moment: 6 -2.845535e-02 3.035480e-02 -7.071527e-03 4.220340e-02 -7.232630e-02 7.715423e-02 -1.797403e-02 1.072704e-01 < Total dipole moment: 7 -6.017967e-02 -7.577721e-02 9.631379e-02 1.365288e-01 -1.529615e-01 -1.926065e-01 2.448053e-01 3.470218e-01 < Total dipole moment: 8 -9.899788e-02 -2.474244e-02 6.335026e-02 1.201084e-01 -2.516276e-01 -6.288903e-02 1.610203e-01 3.052851e-01 < Total dipole moment: 9 -1.988123e-02 1.808457e-02 8.109316e-02 8.543077e-02 -5.053305e-02 4.596639e-02 2.061183e-01 2.171434e-01 < Total dipole moment: 10 -1.218572e-01 6.706650e-03 5.908165e-02 1.355905e-01 -3.097301e-01 1.704661e-02 1.501706e-01 3.446368e-01 < Total dipole moment: 11 -5.807672e-02 -8.107922e-02 6.542497e-02 1.192777e-01 -1.476163e-01 -2.060829e-01 1.662937e-01 3.031738e-01 < Total dipole moment: 12 -5.103677e-02 -3.073394e-02 1.009473e-01 1.172164e-01 -1.297226e-01 -7.811789e-02 2.565826e-01 2.979345e-01 < Total dipole moment: 13 3.444525e-02 6.745755e-03 1.040810e-02 3.661023e-02 8.755110e-02 1.714600e-02 2.645475e-02 9.305393e-02 < Total dipole moment: 14 3.682295e-02 5.006099e-02 -2.328652e-02 6.636485e-02 9.359461e-02 1.272424e-01 -5.918844e-02 1.686827e-01 < Total dipole moment: 15 8.352574e-02 2.510685e-02 -1.664721e-02 8.879208e-02 2.123013e-01 6.381527e-02 -4.231300e-02 2.256870e-01 < Total dipole moment: 16 -1.027587e-01 -1.186430e-02 9.524295e-02 1.406105e-01 -2.611865e-01 -3.015604e-02 2.420835e-01 3.573964e-01 < Total dipole moment: 17 -9.798675e-02 -2.173889e-01 7.824322e-02 2.509609e-01 -2.490575e-01 -5.525477e-01 1.988745e-01 6.378790e-01 < Total dipole moment: 18 4.208436e-02 6.277253e-02 -1.074491e-01 1.313652e-01 1.069678e-01 1.595519e-01 -2.731085e-01 3.338970e-01 < Total dipole moment: 19 5.726934e-02 -1.342969e-02 -3.593553e-02 6.893109e-02 1.455642e-01 -3.413488e-02 -9.133902e-02 1.752054e-01 < Total dipole moment: 20 -4.879976e-02 -3.457497e-03 1.544062e-03 4.894645e-02 -1.240367e-01 -8.788083e-03 3.924614e-03 1.244095e-01 < Total dipole moment: 21 -6.636734e-02 -2.934833e-02 4.078819e-02 8.324437e-02 -1.686890e-01 -7.459602e-02 1.036733e-01 2.115861e-01 < Total dipole moment: 22 -2.365940e-01 -3.135090e-02 1.057109e-01 2.610257e-01 -6.013621e-01 -7.968605e-02 2.686904e-01 6.634612e-01 < Total dipole moment: 23 -6.121338e-02 1.093204e-02 8.163066e-02 1.026165e-01 -1.555889e-01 2.778647e-02 2.074845e-01 2.608253e-01 < Total dipole moment: 24 -1.788679e-01 -3.504083e-02 1.086814e-01 2.122103e-01 -4.546369e-01 -8.906494e-02 2.762406e-01 5.393850e-01 < Total dipole moment: 25 -8.642977e-02 -1.782203e-02 9.169550e-02 1.272627e-01 -2.196826e-01 -4.529908e-02 2.330668e-01 3.234696e-01 < Total dipole moment: 26 -1.293984e-01 -1.392826e-01 8.181204e-02 2.069705e-01 -3.288980e-01 -3.540211e-01 2.079455e-01 5.260667e-01 < Total dipole moment: 27 -1.418613e-01 -2.014331e-01 1.133637e-01 2.712033e-01 -3.605754e-01 -5.119919e-01 2.881419e-01 6.893302e-01 < Total dipole moment: 28 -7.936382e-02 3.643902e-02 -5.701826e-02 1.042953e-01 -2.017227e-01 9.261877e-02 -1.449260e-01 2.650921e-01 < Total dipole moment: 29 1.946991e-02 8.343483e-02 -7.346824e-02 1.128629e-01 4.948758e-02 2.120702e-01 -1.867377e-01 2.868689e-01 < Total dipole moment: 30 -5.305144e-02 -6.793912e-03 2.003551e-02 5.711422e-02 -1.348433e-01 -1.726841e-02 5.092519e-02 1.451699e-01 < Total dipole moment: 31 -6.062034e-02 1.544392e-02 5.878231e-02 8.584114e-02 -1.540816e-01 3.925454e-02 1.494098e-01 2.181864e-01 < Total dipole moment: 32 -1.934493e-01 -2.506108e-02 7.913025e-02 2.105048e-01 -4.916992e-01 -6.369893e-02 2.011291e-01 5.350500e-01 < Total dipole moment: 33 5.734248e-02 -7.481045e-04 -8.647003e-03 5.799561e-02 1.457501e-01 -1.901492e-03 -2.197849e-02 1.474102e-01 < Total dipole moment: 34 -8.481507e-02 1.776981e-03 1.386396e-02 8.595908e-02 -2.155785e-01 4.516636e-03 3.523868e-02 2.184862e-01 < Total dipole moment: 35 -4.526632e-02 -3.399955e-03 5.999925e-03 4.578863e-02 -1.150555e-01 -8.641826e-03 1.525029e-02 1.163831e-01 < Total dipole moment: 36 -5.920204e-02 -2.568890e-03 1.299902e-01 1.428599e-01 -1.504766e-01 -6.529467e-03 3.304023e-01 3.631137e-01 < Total dipole moment: 37 -7.585722e-02 1.143520e-02 1.625525e-01 1.797453e-01 -1.928099e-01 2.906538e-02 4.131673e-01 4.568672e-01 < Total dipole moment: 38 -5.635392e-02 -2.212248e-01 1.430677e-01 2.694152e-01 -1.432374e-01 -5.622975e-01 3.636420e-01 6.847853e-01 < Total dipole moment: 39 6.942074e-02 1.022134e-01 -6.491240e-02 1.395723e-01 1.764499e-01 2.598006e-01 -1.649909e-01 3.547575e-01 < Total dipole moment: 40 3.452860e-02 -5.662788e-03 7.432393e-02 8.214827e-02 8.776297e-02 -1.439337e-02 1.889126e-01 2.088001e-01 < Total dipole moment: 41 7.458500e-03 1.234731e-02 6.140637e-02 6.307795e-02 1.895762e-02 3.138373e-02 1.560794e-01 1.603282e-01 < Total dipole moment: 42 3.070504e-02 2.582680e-04 6.875941e-02 7.530420e-02 7.804443e-02 6.564518e-04 1.747690e-01 1.914042e-01 < Total dipole moment: 43 -1.783932e-01 -2.740048e-02 1.151073e-01 2.140669e-01 -4.534305e-01 -6.964509e-02 2.925737e-01 5.441039e-01 < Total dipole moment: 44 -1.874730e-01 -2.150525e-02 1.366429e-01 2.329805e-01 -4.765089e-01 -5.466089e-02 3.473118e-01 5.921774e-01 < Total dipole moment: 45 -1.648303e-01 -2.433198e-01 1.160220e-01 3.159662e-01 -4.189569e-01 -6.184574e-01 2.948987e-01 8.031062e-01 < Total dipole moment: 46 -3.979474e-02 7.159590e-02 -8.943112e-02 1.212746e-01 -1.011482e-01 1.819787e-01 -2.273113e-01 3.082493e-01 < Total dipole moment: 47 -1.788857e-01 -2.762754e-02 1.078651e-01 2.107090e-01 -4.546823e-01 -7.022220e-02 2.741658e-01 5.355689e-01 < Total dipole moment: 48 3.369437e-02 -3.711176e-02 -4.607886e-03 5.033712e-02 8.564256e-02 -9.432870e-02 -1.171208e-02 1.279442e-01 < Total dipole moment: 49 -1.172387e-01 -5.300715e-03 3.910348e-02 1.237016e-01 -2.979911e-01 -1.347308e-02 9.939114e-02 3.144182e-01 > Total dipole moment: 0 6.641369e+00 -1.593613e-01 3.157908e-02 6.643356e+00 1.688068e+01 -4.050561e-01 8.026604e-02 1.688573e+01 > Total dipole moment: 1 6.641373e+00 -1.593613e-01 3.157911e-02 6.643359e+00 1.688069e+01 -4.050562e-01 8.026612e-02 1.688574e+01 > Total dipole moment: 2 6.642368e+00 -1.593687e-01 3.158749e-02 6.644354e+00 1.688322e+01 -4.050749e-01 8.028741e-02 1.688827e+01 > Total dipole moment: 3 6.642841e+00 -1.593891e-01 3.158640e-02 6.644828e+00 1.688442e+01 -4.051267e-01 8.028463e-02 1.688947e+01 > Total dipole moment: 4 7.657619e+00 -1.667026e-01 4.016340e-02 7.659539e+00 1.946373e+01 -4.237159e-01 1.020852e-01 1.946861e+01 > Total dipole moment: 5 7.774472e+00 -1.879164e-01 3.692527e-02 7.776831e+00 1.976074e+01 -4.776360e-01 9.385469e-02 1.976674e+01 > Total dipole moment: 6 7.766287e+00 -1.871579e-01 3.296038e-02 7.768612e+00 1.973994e+01 -4.757081e-01 8.377695e-02 1.974585e+01 > Total dipole moment: 7 6.644756e+00 -1.595023e-01 3.161026e-02 6.646745e+00 1.688929e+01 -4.054144e-01 8.034530e-02 1.689434e+01 > Total dipole moment: 8 6.652750e+00 -1.596685e-01 3.166311e-02 6.654741e+00 1.690961e+01 -4.058370e-01 8.047961e-02 1.691467e+01 > Total dipole moment: 9 6.637541e+00 -1.625069e-01 3.161968e-02 6.639605e+00 1.687095e+01 -4.130513e-01 8.036923e-02 1.687620e+01 > Total dipole moment: 10 6.644139e+00 -1.594326e-01 3.159279e-02 6.646126e+00 1.688772e+01 -4.052374e-01 8.030088e-02 1.689277e+01 > Total dipole moment: 11 6.643974e+00 -1.593869e-01 3.157966e-02 6.645961e+00 1.688730e+01 -4.051212e-01 8.026749e-02 1.689235e+01 > Total dipole moment: 12 6.609878e+00 -1.672846e-01 3.052566e-02 6.612065e+00 1.680064e+01 -4.251950e-01 7.758850e-02 1.680620e+01 > Total dipole moment: 13 6.542210e+00 -5.408055e-01 3.443585e-02 6.564614e+00 1.662864e+01 -1.374591e+00 8.752721e-02 1.668559e+01 > Total dipole moment: 14 6.641341e+00 -1.593089e-01 3.157529e-02 6.643327e+00 1.688061e+01 -4.049230e-01 8.025639e-02 1.688566e+01 > Total dipole moment: 15 6.643052e+00 -1.634511e-01 3.162824e-02 6.645138e+00 1.688496e+01 -4.154513e-01 8.039098e-02 1.689026e+01 > Total dipole moment: 16 6.752081e+00 -4.195326e-01 2.581830e-02 6.765151e+00 1.716208e+01 -1.066346e+00 6.562360e-02 1.719530e+01 > Total dipole moment: 17 6.707231e+00 -2.944217e-01 2.755011e-02 6.713746e+00 1.704808e+01 -7.483454e-01 7.002540e-02 1.706464e+01 > Total dipole moment: 18 6.653730e+00 -1.755887e-01 3.054461e-02 6.656116e+00 1.691210e+01 -4.463020e-01 7.763667e-02 1.691816e+01 > Total dipole moment: 19 6.641534e+00 -1.389127e-01 3.073021e-02 6.643057e+00 1.688110e+01 -3.530810e-01 7.810843e-02 1.688497e+01 > Total dipole moment: 20 6.562083e+00 1.793171e-02 3.054429e-02 6.562179e+00 1.667916e+01 4.557786e-02 7.763587e-02 1.667940e+01 > Total dipole moment: 21 6.567049e+00 -3.582999e-02 3.070520e-02 6.567219e+00 1.669178e+01 -9.107078e-02 7.804486e-02 1.669221e+01 > Total dipole moment: 22 6.455234e+00 -1.823391e-01 3.222072e-02 6.457889e+00 1.640757e+01 -4.634599e-01 8.189692e-02 1.641432e+01 > Total dipole moment: 23 6.427333e+00 -6.720451e-01 2.121546e-02 6.462407e+00 1.633665e+01 -1.708169e+00 5.392433e-02 1.642580e+01 > Total dipole moment: 24 6.636814e+00 -1.613070e-01 3.129088e-02 6.638847e+00 1.686910e+01 -4.100017e-01 7.953350e-02 1.687427e+01 > Total dipole moment: 25 6.338577e+00 7.789195e-01 2.590310e-02 6.386309e+00 1.611106e+01 1.979816e+00 6.583913e-02 1.623238e+01 > Total dipole moment: 26 6.428582e+00 -1.930964e-01 3.249100e-02 6.431563e+00 1.633983e+01 -4.908023e-01 8.258391e-02 1.634741e+01 > Total dipole moment: 27 6.559848e+00 -1.949015e-01 3.157512e-02 6.562818e+00 1.667347e+01 -4.953904e-01 8.025597e-02 1.668102e+01 > Total dipole moment: 28 6.579752e+00 -1.853811e-01 3.000995e-02 6.582432e+00 1.672407e+01 -4.711918e-01 7.627771e-02 1.673088e+01 > Total dipole moment: 29 6.631709e+00 -1.636735e-01 3.155464e-02 6.633804e+00 1.685613e+01 -4.160167e-01 8.020392e-02 1.686145e+01 > Total dipole moment: 30 6.635284e+00 -1.623697e-01 3.144755e-02 6.637345e+00 1.686521e+01 -4.127026e-01 7.993173e-02 1.687045e+01 > Total dipole moment: 31 5.626410e+00 -5.435870e-01 3.013595e-02 5.652688e+00 1.430091e+01 -1.381661e+00 7.659796e-02 1.436770e+01 > Total dipole moment: 32 5.959639e+00 -6.325460e-01 1.702633e-02 5.993137e+00 1.514789e+01 -1.607772e+00 4.327662e-02 1.523304e+01 > Total dipole moment: 33 5.804940e+00 7.617332e-01 2.076267e-02 5.854742e+00 1.475469e+01 1.936133e+00 5.277346e-02 1.488127e+01 > Total dipole moment: 34 5.284952e+00 -6.249258e-01 3.625105e-02 5.321895e+00 1.343301e+01 -1.588403e+00 9.214099e-02 1.352691e+01 > Total dipole moment: 35 5.286159e+00 -6.199595e-01 3.312024e-02 5.322492e+00 1.343608e+01 -1.575780e+00 8.418327e-02 1.352843e+01 > Total dipole moment: 36 5.682779e+00 -6.596787e-01 2.126579e-02 5.720979e+00 1.444419e+01 -1.676736e+00 5.405225e-02 1.454128e+01 > Total dipole moment: 37 5.684977e+00 -6.576674e-01 1.828450e-02 5.722921e+00 1.444977e+01 -1.671624e+00 4.647457e-02 1.454622e+01 > Total dipole moment: 38 5.540090e+00 8.627884e-01 2.562038e-02 5.606929e+00 1.408151e+01 2.192990e+00 6.512052e-02 1.425140e+01 > Total dipole moment: 39 5.542249e+00 8.687727e-01 2.247329e-02 5.609973e+00 1.408699e+01 2.208200e+00 5.712141e-02 1.425913e+01 > Total dipole moment: 40 5.983142e+00 -5.777565e-01 3.363939e-02 6.011067e+00 1.520763e+01 -1.468511e+00 8.550281e-02 1.527861e+01 > Total dipole moment: 41 6.295002e+00 -6.542351e-01 1.928653e-02 6.328938e+00 1.600030e+01 -1.662900e+00 4.902148e-02 1.608656e+01 > Total dipole moment: 42 6.163208e+00 7.530006e-01 2.397222e-02 6.209083e+00 1.566531e+01 1.913937e+00 6.093133e-02 1.578192e+01 > Total dipole moment: 43 7.265553e+00 -1.638091e-01 3.731479e-02 7.267496e+00 1.846720e+01 -4.163612e-01 9.484476e-02 1.847214e+01 > Total dipole moment: 44 7.361254e+00 -1.766517e-01 3.494954e-02 7.363456e+00 1.871044e+01 -4.490040e-01 8.883289e-02 1.871604e+01 > Total dipole moment: 45 7.373623e+00 -1.756886e-01 2.889316e-02 7.375773e+00 1.874188e+01 -4.465561e-01 7.343911e-02 1.874735e+01 > Total dipole moment: 46 5.241937e+00 -3.266159e-01 -4.876268e-03 5.252105e+00 1.332368e+01 -8.301750e-01 -1.239424e-02 1.334952e+01 > Total dipole moment: 47 5.637494e+00 -6.311158e-01 3.353433e-02 5.672810e+00 1.432908e+01 -1.604137e+00 8.523578e-02 1.441885e+01 > Total dipole moment: 48 6.034028e+00 -6.713425e-01 1.859466e-02 6.071288e+00 1.533697e+01 -1.706383e+00 4.726291e-02 1.543168e+01 > Total dipole moment: 49 5.893547e+00 8.522304e-01 2.292395e-02 5.954890e+00 1.497991e+01 2.166154e+00 5.826689e-02 1.513582e+01 < Electronic dipole moment: 0 -1.765373e-03 4.285062e-02 7.698524e-03 4.357246e-02 -4.487132e-03 1.089154e-01 1.956770e-02 1.107502e-01 < Electronic dipole moment: 1 -1.341962e-02 3.021589e-04 5.101808e-02 5.275436e-02 -3.410928e-02 7.680115e-04 1.296751e-01 1.340882e-01 < Electronic dipole moment: 2 5.018737e-02 5.129665e-02 2.225411e-02 7.513564e-02 1.275636e-01 1.303831e-01 5.656432e-02 1.909758e-01 < Electronic dipole moment: 3 -7.245217e-02 7.207765e-02 5.411880e-02 1.156432e-01 -1.841551e-01 1.832031e-01 1.375563e-01 2.939357e-01 < Electronic dipole moment: 4 1.313989e-01 1.269631e-01 -9.229935e-02 2.047058e-01 3.339828e-01 3.227082e-01 -2.346016e-01 5.203105e-01 < Electronic dipole moment: 5 6.394188e-02 1.236188e-01 -7.881119e-02 1.599418e-01 1.625241e-01 3.142078e-01 -2.003181e-01 4.065316e-01 < Electronic dipole moment: 6 1.856568e-02 8.957330e-02 -3.932002e-02 9.956970e-02 4.718927e-02 2.276727e-01 -9.994154e-02 2.530810e-01 < Electronic dipole moment: 7 -1.315863e-02 -1.655872e-02 6.406529e-02 6.746631e-02 -3.344591e-02 -4.208807e-02 1.628378e-01 1.714823e-01 < Electronic dipole moment: 8 -5.197685e-02 3.447605e-02 3.110176e-02 6.969584e-02 -1.321120e-01 8.762941e-02 7.905282e-02 1.771492e-01 < Electronic dipole moment: 9 2.713980e-02 7.730306e-02 4.884467e-02 9.538414e-02 6.898252e-02 1.964848e-01 1.241508e-01 2.424424e-01 < Electronic dipole moment: 10 -7.483613e-02 6.592515e-02 2.683316e-02 1.032792e-01 -1.902145e-01 1.675650e-01 6.820311e-02 2.625095e-01 < Electronic dipole moment: 11 -1.105568e-02 -2.186072e-02 3.317648e-02 4.124073e-02 -2.810075e-02 -5.556442e-02 8.432622e-02 1.048235e-01 < Electronic dipole moment: 12 -4.015740e-03 2.848456e-02 6.869885e-02 7.447837e-02 -1.020700e-02 7.240054e-02 1.746151e-01 1.893052e-01 < Electronic dipole moment: 13 8.146628e-02 6.596425e-02 -2.184040e-02 1.070749e-01 2.070667e-01 1.676644e-01 -5.551276e-02 2.721574e-01 < Electronic dipole moment: 14 8.384398e-02 1.092795e-01 -5.553501e-02 1.485125e-01 2.131102e-01 2.777608e-01 -1.411559e-01 3.774811e-01 < Electronic dipole moment: 15 1.305468e-01 8.432535e-02 -4.889571e-02 1.629233e-01 3.318169e-01 2.143337e-01 -1.242805e-01 4.141099e-01 < Electronic dipole moment: 16 -5.573762e-02 4.735420e-02 6.299446e-02 9.652670e-02 -1.416709e-01 1.203624e-01 1.601160e-01 2.453465e-01 < Electronic dipole moment: 17 -5.096572e-02 -1.581704e-01 4.599473e-02 1.724265e-01 -1.295420e-01 -4.020292e-01 1.169070e-01 4.382646e-01 < Electronic dipole moment: 18 8.910540e-02 1.219910e-01 -1.396976e-01 2.057596e-01 2.264834e-01 3.100703e-01 -3.550761e-01 5.229888e-01 < Electronic dipole moment: 19 1.042904e-01 4.578880e-02 -6.818402e-02 1.327485e-01 2.650797e-01 1.163836e-01 -1.733065e-01 3.374130e-01 < Electronic dipole moment: 20 -1.778732e-03 5.576100e-02 -3.070443e-02 6.368057e-02 -4.521086e-03 1.417304e-01 -7.804290e-02 1.618599e-01 < Electronic dipole moment: 21 -1.934631e-02 2.987017e-02 8.539697e-03 3.659827e-02 -4.917342e-02 7.592241e-02 2.170575e-02 9.302354e-02 < Electronic dipole moment: 22 -1.895730e-01 2.786760e-02 7.346241e-02 2.052102e-01 -4.818465e-01 7.083239e-02 1.867229e-01 5.215925e-01 < Electronic dipole moment: 23 -1.419235e-02 7.015053e-02 4.938217e-02 8.695469e-02 -3.607337e-02 1.783049e-01 1.255170e-01 2.210168e-01 < Electronic dipole moment: 24 -1.318469e-01 2.417766e-02 7.643289e-02 1.543054e-01 -3.351214e-01 6.145350e-02 1.942731e-01 3.922052e-01 < Electronic dipole moment: 25 -3.940874e-02 4.139647e-02 5.944701e-02 8.246613e-02 -1.001670e-01 1.052194e-01 1.510992e-01 2.096080e-01 < Electronic dipole moment: 26 -8.237739e-02 -8.006408e-02 4.956355e-02 1.251113e-01 -2.093825e-01 -2.035026e-01 1.259780e-01 3.180013e-01 < Electronic dipole moment: 27 -9.484023e-02 -1.422146e-01 8.111522e-02 1.892071e-01 -2.410599e-01 -3.614734e-01 2.061744e-01 4.809166e-01 < Electronic dipole moment: 28 -3.234279e-02 9.565752e-02 -8.926675e-02 1.347775e-01 -8.220718e-02 2.431372e-01 -2.268935e-01 3.425703e-01 < Electronic dipole moment: 29 6.649094e-02 1.426533e-01 -1.057167e-01 1.895971e-01 1.690031e-01 3.625887e-01 -2.687052e-01 4.819077e-01 < Electronic dipole moment: 30 -6.030407e-03 5.242459e-02 -1.221299e-02 5.416512e-02 -1.532777e-02 1.332500e-01 -3.104232e-02 1.376740e-01 < Electronic dipole moment: 31 -1.359931e-02 7.466242e-02 2.653382e-02 8.039565e-02 -3.456601e-02 1.897730e-01 6.744224e-02 2.043454e-01 < Electronic dipole moment: 32 -1.464283e-01 3.415741e-02 4.688175e-02 1.574988e-01 -3.721836e-01 8.681950e-02 1.191616e-01 4.003221e-01 < Electronic dipole moment: 33 1.043635e-01 5.847039e-02 -4.089550e-02 1.264238e-01 2.652657e-01 1.486169e-01 -1.039460e-01 3.213373e-01 < Electronic dipole moment: 34 -3.779404e-02 6.099548e-02 -1.838453e-02 7.407313e-02 -9.606289e-02 1.550351e-01 -4.672883e-02 1.882752e-01 < Electronic dipole moment: 35 1.754710e-03 5.581854e-02 -2.624857e-02 6.170718e-02 4.460028e-03 1.418766e-01 -6.671722e-02 1.568440e-01 < Electronic dipole moment: 36 -1.218101e-02 5.664961e-02 9.774176e-02 1.136266e-01 -3.096104e-02 1.439890e-01 2.484348e-01 2.888101e-01 < Electronic dipole moment: 37 -2.883619e-02 7.065369e-02 1.303040e-01 1.510053e-01 -7.329430e-02 1.795838e-01 3.311997e-01 3.838172e-01 < Electronic dipole moment: 38 -9.332887e-03 -1.620063e-01 1.108193e-01 1.965046e-01 -2.372184e-02 -4.117791e-01 2.816745e-01 4.994650e-01 < Electronic dipole moment: 39 1.164418e-01 1.614319e-01 -9.716089e-02 2.214931e-01 2.959655e-01 4.103190e-01 -2.469584e-01 5.629793e-01 < Electronic dipole moment: 40 8.154963e-02 5.355571e-02 4.207543e-02 1.062492e-01 2.072785e-01 1.361251e-01 1.069451e-01 2.700587e-01 < Electronic dipole moment: 41 5.447953e-02 7.156580e-02 2.915787e-02 9.455086e-02 1.384732e-01 1.819022e-01 7.411194e-02 2.403244e-01 < Electronic dipole moment: 42 7.772607e-02 5.947677e-02 3.651092e-02 1.044599e-01 1.975600e-01 1.511749e-01 9.280151e-02 2.655107e-01 < Electronic dipole moment: 43 -1.313722e-01 3.181802e-02 8.285883e-02 1.585454e-01 -3.339149e-01 8.087335e-02 2.106062e-01 4.029822e-01 < Electronic dipole moment: 44 -1.404520e-01 3.771325e-02 1.043945e-01 1.790175e-01 -3.569934e-01 9.585754e-02 2.653443e-01 4.550171e-01 < Electronic dipole moment: 45 -1.178093e-01 -1.841013e-01 8.377354e-02 2.340733e-01 -2.994413e-01 -4.679389e-01 2.129311e-01 5.949551e-01 < Electronic dipole moment: 46 7.226290e-03 1.308144e-01 -1.216796e-01 1.788031e-01 1.836740e-02 3.324971e-01 -3.092788e-01 4.544723e-01 < Electronic dipole moment: 47 -1.318647e-01 3.159096e-02 7.561659e-02 1.552551e-01 -3.351667e-01 8.029623e-02 1.921982e-01 3.946193e-01 < Electronic dipole moment: 48 8.071540e-02 2.210674e-02 -3.685638e-02 9.144439e-02 2.051581e-01 5.618973e-02 -9.367959e-02 2.324285e-01 < Electronic dipole moment: 49 -7.021766e-02 5.391778e-02 6.854983e-03 8.879548e-02 -1.784755e-01 1.370454e-01 1.742363e-02 2.256957e-01 > Electronic dipole moment: 0 6.686521e+00 -1.462942e-01 1.815720e-02 6.688146e+00 1.699545e+01 -3.718429e-01 4.615101e-02 1.699958e+01 > Electronic dipole moment: 1 6.686525e+00 -1.462942e-01 1.815723e-02 6.688150e+00 1.699545e+01 -3.718430e-01 4.615109e-02 1.699958e+01 > Electronic dipole moment: 2 6.687520e+00 -1.463016e-01 1.816561e-02 6.689145e+00 1.699798e+01 -3.718617e-01 4.617238e-02 1.700211e+01 > Electronic dipole moment: 3 6.687993e+00 -1.463220e-01 1.816451e-02 6.689618e+00 1.699919e+01 -3.719135e-01 4.616960e-02 1.700332e+01 > Electronic dipole moment: 4 7.702772e+00 -1.536356e-01 2.674151e-02 7.704350e+00 1.957850e+01 -3.905027e-01 6.797016e-02 1.958251e+01 > Electronic dipole moment: 5 7.819625e+00 -1.748494e-01 2.350338e-02 7.821615e+00 1.987551e+01 -4.444228e-01 5.973966e-02 1.988057e+01 > Electronic dipole moment: 6 7.811440e+00 -1.740908e-01 1.953850e-02 7.813404e+00 1.985470e+01 -4.424949e-01 4.966191e-02 1.985970e+01 > Electronic dipole moment: 7 6.689908e+00 -1.464352e-01 1.818838e-02 6.691535e+00 1.700405e+01 -3.722013e-01 4.623026e-02 1.700819e+01 > Electronic dipole moment: 8 6.697903e+00 -1.466014e-01 1.824123e-02 6.699532e+00 1.702437e+01 -3.726238e-01 4.636458e-02 1.702851e+01 > Electronic dipole moment: 9 6.682693e+00 -1.494398e-01 1.819780e-02 6.684388e+00 1.698571e+01 -3.798382e-01 4.625420e-02 1.699002e+01 > Electronic dipole moment: 10 6.689291e+00 -1.463656e-01 1.817091e-02 6.690917e+00 1.700249e+01 -3.720242e-01 4.618585e-02 1.700662e+01 > Electronic dipole moment: 11 6.689126e+00 -1.463198e-01 1.815777e-02 6.690751e+00 1.700207e+01 -3.719080e-01 4.615246e-02 1.700620e+01 > Electronic dipole moment: 12 6.655030e+00 -1.542175e-01 1.710377e-02 6.656839e+00 1.691540e+01 -3.919819e-01 4.347346e-02 1.692000e+01 > Electronic dipole moment: 13 6.587362e+00 -5.277384e-01 2.101396e-02 6.608501e+00 1.674341e+01 -1.341377e+00 5.341218e-02 1.679714e+01 > Electronic dipole moment: 14 6.686493e+00 -1.462419e-01 1.815340e-02 6.688117e+00 1.699537e+01 -3.717098e-01 4.614136e-02 1.699950e+01 > Electronic dipole moment: 15 6.688205e+00 -1.503840e-01 1.820635e-02 6.689920e+00 1.699972e+01 -3.822381e-01 4.627595e-02 1.700408e+01 > Electronic dipole moment: 16 6.797233e+00 -4.064655e-01 1.239642e-02 6.809387e+00 1.727685e+01 -1.033132e+00 3.150856e-02 1.730774e+01 > Electronic dipole moment: 17 6.752383e+00 -2.813546e-01 1.412822e-02 6.758257e+00 1.716285e+01 -7.151322e-01 3.591036e-02 1.717778e+01 > Electronic dipole moment: 18 6.698882e+00 -1.625216e-01 1.712273e-02 6.700875e+00 1.702686e+01 -4.130888e-01 4.352164e-02 1.703193e+01 > Electronic dipole moment: 19 6.686686e+00 -1.258457e-01 1.730833e-02 6.687893e+00 1.699586e+01 -3.198678e-01 4.399340e-02 1.699893e+01 > Electronic dipole moment: 20 6.607236e+00 3.099878e-02 1.712241e-02 6.607330e+00 1.679392e+01 7.879106e-02 4.352084e-02 1.679416e+01 > Electronic dipole moment: 21 6.612202e+00 -2.276292e-02 1.728332e-02 6.612263e+00 1.680654e+01 -5.785759e-02 4.392982e-02 1.680670e+01 > Electronic dipole moment: 22 6.500386e+00 -1.692721e-01 1.879884e-02 6.502617e+00 1.652234e+01 -4.302468e-01 4.778188e-02 1.652801e+01 > Electronic dipole moment: 23 6.472485e+00 -6.589781e-01 7.793576e-03 6.505950e+00 1.645142e+01 -1.674955e+00 1.980930e-02 1.653648e+01 > Electronic dipole moment: 24 6.681966e+00 -1.482400e-01 1.786900e-02 6.683634e+00 1.698387e+01 -3.767885e-01 4.541847e-02 1.698811e+01 > Electronic dipole moment: 25 6.383729e+00 7.919865e-01 1.248122e-02 6.432682e+00 1.622582e+01 2.013029e+00 3.172410e-02 1.635025e+01 > Electronic dipole moment: 26 6.473734e+00 -1.800294e-01 1.906912e-02 6.476265e+00 1.645459e+01 -4.575891e-01 4.846887e-02 1.646103e+01 > Electronic dipole moment: 27 6.605000e+00 -1.818345e-01 1.815324e-02 6.607528e+00 1.678824e+01 -4.621772e-01 4.614094e-02 1.679466e+01 > Electronic dipole moment: 28 6.624905e+00 -1.723140e-01 1.658807e-02 6.627166e+00 1.683883e+01 -4.379786e-01 4.216267e-02 1.684458e+01 > Electronic dipole moment: 29 6.676862e+00 -1.506064e-01 1.813276e-02 6.678585e+00 1.697089e+01 -3.828035e-01 4.608889e-02 1.697527e+01 > Electronic dipole moment: 30 6.680436e+00 -1.493026e-01 1.802567e-02 6.682129e+00 1.697998e+01 -3.794894e-01 4.581669e-02 1.698428e+01 > Electronic dipole moment: 31 5.671563e+00 -5.305199e-01 1.671407e-02 5.696346e+00 1.441568e+01 -1.348447e+00 4.248293e-02 1.447867e+01 > Electronic dipole moment: 32 6.004791e+00 -6.194790e-01 3.604446e-03 6.036661e+00 1.526266e+01 -1.574559e+00 9.161591e-03 1.534367e+01 > Electronic dipole moment: 33 5.850093e+00 7.748003e-01 7.340790e-03 5.901182e+00 1.486945e+01 1.969346e+00 1.865843e-02 1.499931e+01 > Electronic dipole moment: 34 5.330104e+00 -6.118587e-01 2.282916e-02 5.365156e+00 1.354778e+01 -1.555190e+00 5.802596e-02 1.363687e+01 > Electronic dipole moment: 35 5.331311e+00 -6.068924e-01 1.969836e-02 5.365779e+00 1.355084e+01 -1.542567e+00 5.006823e-02 1.363845e+01 > Electronic dipole moment: 36 5.727931e+00 -6.466116e-01 7.843904e-03 5.764318e+00 1.455895e+01 -1.643523e+00 1.993722e-02 1.465144e+01 > Electronic dipole moment: 37 5.730129e+00 -6.446004e-01 4.862617e-03 5.766274e+00 1.456454e+01 -1.638411e+00 1.235954e-02 1.465641e+01 > Electronic dipole moment: 38 5.585242e+00 8.758555e-01 1.219849e-02 5.653512e+00 1.419627e+01 2.226203e+00 3.100548e-02 1.436980e+01 > Electronic dipole moment: 39 5.587401e+00 8.818397e-01 9.051405e-03 5.656569e+00 1.420176e+01 2.241414e+00 2.300638e-02 1.437757e+01 > Electronic dipole moment: 40 6.028294e+00 -5.646895e-01 2.021750e-02 6.054718e+00 1.532240e+01 -1.435298e+00 5.138778e-02 1.538956e+01 > Electronic dipole moment: 41 6.340155e+00 -6.411681e-01 5.864645e-03 6.372495e+00 1.611507e+01 -1.629687e+00 1.490644e-02 1.619727e+01 > Electronic dipole moment: 42 6.208360e+00 7.660677e-01 1.055034e-02 6.255454e+00 1.578008e+01 1.947150e+00 2.681630e-02 1.589978e+01 > Electronic dipole moment: 43 7.310706e+00 -1.507420e-01 2.389291e-02 7.312299e+00 1.858196e+01 -3.831480e-01 6.072972e-02 1.858601e+01 > Electronic dipole moment: 44 7.406406e+00 -1.635847e-01 2.152766e-02 7.408244e+00 1.882521e+01 -4.157908e-01 5.471786e-02 1.882988e+01 > Electronic dipole moment: 45 7.418776e+00 -1.626216e-01 1.547128e-02 7.420574e+00 1.885665e+01 -4.133429e-01 3.932408e-02 1.886122e+01 > Electronic dipole moment: 46 5.287089e+00 -3.135489e-01 -1.829815e-02 5.296410e+00 1.343844e+01 -7.969618e-01 -4.650927e-02 1.346213e+01 > Electronic dipole moment: 47 5.682646e+00 -6.180487e-01 2.011244e-02 5.716192e+00 1.444385e+01 -1.570923e+00 5.112075e-02 1.452911e+01 > Electronic dipole moment: 48 6.079181e+00 -6.582754e-01 5.172774e-03 6.114719e+00 1.545174e+01 -1.673170e+00 1.314788e-02 1.554207e+01 > Electronic dipole moment: 49 5.938699e+00 8.652975e-01 9.502069e-03 6.001415e+00 1.509467e+01 2.199367e+00 2.415186e-02 1.525408e+01 < Transition dipole moment: 0 -> 1 -9.532306e-02 -1.088643e-01 -1.083953e-01 1.807968e-01 -2.422871e-01 -2.767056e-01 -2.755135e-01 4.595397e-01 < Transition dipole moment: 0 -> 2 -1.231737e-01 -3.692097e-01 -1.290998e+00 1.348393e+00 -3.130764e-01 -9.384377e-01 -3.281391e+00 3.427274e+00 < Transition dipole moment: 0 -> 3 1.461383e-01 1.281068e+00 -3.354970e-01 1.332310e+00 3.714466e-01 3.256150e+00 -8.527484e-01 3.386394e+00 < Transition dipole moment: 0 -> 4 1.475049e-03 -7.859381e-02 2.119134e-01 2.260231e-01 3.749201e-03 -1.997656e-01 5.386302e-01 5.744936e-01 < Transition dipole moment: 0 -> 5 7.425876e-02 1.157567e-02 1.785448e-01 1.937179e-01 1.887470e-01 2.942241e-02 4.538158e-01 4.923818e-01 < Transition dipole moment: 0 -> 6 1.668752e-02 -4.137240e-02 5.781696e-02 7.302704e-02 4.241546e-02 -1.051582e-01 1.469561e-01 1.856163e-01 < Transition dipole moment: 0 -> 7 -3.255059e-02 -2.436809e-02 1.525295e-01 1.578562e-01 -8.273536e-02 -6.193753e-02 3.876913e-01 4.012306e-01 < Transition dipole moment: 0 -> 8 1.532828e+00 -2.885260e-01 -1.403891e-01 1.566052e+00 3.896060e+00 -7.333600e-01 -3.568336e-01 3.980507e+00 < Transition dipole moment: 0 -> 9 -1.732721e-01 -1.784647e-01 -6.655901e-01 7.105512e-01 -4.404137e-01 -4.536122e-01 -1.691762e+00 1.806041e+00 < Transition dipole moment: 0 -> 10 -1.469033e-01 -5.849453e-01 1.784660e-01 6.289608e-01 -3.733910e-01 -1.486783e+00 4.536154e-01 1.598659e+00 < Transition dipole moment: 0 -> 11 6.161218e-02 1.599387e-01 -7.470961e-02 1.869705e-01 1.566026e-01 4.065236e-01 -1.898929e-01 4.752317e-01 < Transition dipole moment: 0 -> 12 -5.737456e-02 -6.417104e-02 -2.023977e-01 2.199422e-01 -1.458316e-01 -1.631065e-01 -5.144437e-01 5.590375e-01 < Transition dipole moment: 0 -> 13 1.281918e-02 -3.162007e-02 8.079245e-02 8.770165e-02 3.258310e-02 -8.037021e-02 2.053540e-01 2.229154e-01 < Transition dipole moment: 0 -> 14 5.063421e-03 1.341957e-02 -1.928419e-03 1.447211e-02 1.286993e-02 3.410915e-02 -4.901552e-03 3.678443e-02 < Transition dipole moment: 0 -> 15 3.610845e-05 1.677386e-03 -7.395263e-03 7.583195e-03 9.177854e-05 4.263491e-03 -1.879689e-02 1.927456e-02 < Transition dipole moment: 0 -> 16 3.057133e-02 -1.644240e-01 -5.760077e-01 5.997956e-01 7.770459e-02 -4.179243e-01 -1.464066e+00 1.524529e+00 < Transition dipole moment: 0 -> 17 -3.957489e-03 -6.410406e-01 1.631055e-01 6.614772e-01 -1.005894e-02 -1.629363e+00 4.145729e-01 1.681308e+00 < Transition dipole moment: 0 -> 18 -1.561901e-02 2.467302e-02 -6.714909e-03 2.996333e-02 -3.969958e-02 6.271256e-02 -1.706760e-02 7.615921e-02 < Transition dipole moment: 0 -> 19 9.114800e-02 7.464283e-02 -7.058594e-02 1.373386e-01 2.316752e-01 1.897232e-01 -1.794116e-01 3.490799e-01 < Transition dipole moment: 0 -> 20 -5.302008e-02 1.601576e-02 2.570203e-02 6.105921e-02 -1.347636e-01 4.070800e-02 6.532805e-02 1.551971e-01 < Transition dipole moment: 0 -> 21 3.853209e-01 6.994536e-02 6.894295e-02 3.976402e-01 9.793883e-01 1.777834e-01 1.752355e-01 1.010701e+00 < Transition dipole moment: 0 -> 22 -3.072552e-02 9.892285e-03 -1.968510e-03 3.233868e-02 -7.809651e-02 2.514369e-02 -5.003455e-03 8.219674e-02 < Transition dipole moment: 0 -> 23 -1.995757e-02 -3.437848e-03 1.055194e-02 2.283565e-02 -5.072708e-02 -8.738140e-03 2.682036e-02 5.804243e-02 < Transition dipole moment: 0 -> 24 8.761159e-04 -2.291716e-02 -1.432396e-01 1.450639e-01 2.226865e-03 -5.824962e-02 -3.640787e-01 3.687157e-01 < Transition dipole moment: 0 -> 25 1.062920e-03 -4.439423e-02 1.225255e-01 1.303245e-01 2.701674e-03 -1.128389e-01 3.114288e-01 3.312519e-01 < Transition dipole moment: 0 -> 26 1.207139e-02 -1.264587e-01 -8.480934e-02 1.527421e-01 3.068242e-02 -3.214259e-01 -2.155639e-01 3.882316e-01 < Transition dipole moment: 0 -> 27 1.910036e-03 1.161655e-01 1.142091e-01 1.629165e-01 4.854828e-03 2.952633e-01 2.902907e-01 4.140926e-01 < Transition dipole moment: 0 -> 28 -5.907013e-02 2.957425e-01 6.553586e-01 7.214207e-01 -1.501413e-01 7.517026e-01 1.665756e+00 1.833669e+00 < Transition dipole moment: 0 -> 29 -3.328460e-02 5.562263e-01 -3.024115e-01 6.339939e-01 -8.460102e-02 1.413786e+00 -7.686536e-01 1.611452e+00 < Transition dipole moment: 0 -> 30 1.515817e-01 1.877825e-01 1.860171e-01 3.046992e-01 3.852822e-01 4.772955e-01 4.728085e-01 7.744684e-01 < Transition dipole moment: 0 -> 31 1.116537e-02 1.019461e-02 -7.133071e-02 7.291547e-02 2.837955e-02 2.591212e-02 -1.813046e-01 1.853327e-01 < Transition dipole moment: 0 -> 32 -2.458513e-02 -3.993261e-02 8.211026e-02 9.455758e-02 -6.248917e-02 -1.014986e-01 2.087035e-01 2.403414e-01 < Transition dipole moment: 0 -> 33 -5.825058e-03 -2.085107e-01 1.124989e-01 2.369951e-01 -1.480582e-02 -5.299815e-01 2.859438e-01 6.023815e-01 < Transition dipole moment: 0 -> 34 1.472073e-02 3.292476e-01 -1.023025e-01 3.450891e-01 3.741636e-02 8.368640e-01 -2.600272e-01 8.771291e-01 < Transition dipole moment: 0 -> 35 1.057005e-02 6.876951e-02 2.465553e-01 2.561845e-01 2.686640e-02 1.747947e-01 6.266813e-01 6.511562e-01 < Transition dipole moment: 0 -> 36 -7.157960e-02 -3.457936e-03 -1.676255e-04 7.166327e-02 -1.819372e-01 -8.789198e-03 -4.260617e-04 1.821499e-01 < Transition dipole moment: 0 -> 37 -3.118518e-02 2.529122e-03 6.439595e-03 3.194339e-02 -7.926484e-02 6.428388e-03 1.636782e-02 8.119202e-02 < Transition dipole moment: 0 -> 38 9.626671e-02 7.499510e-03 -4.736642e-03 9.667450e-02 2.446856e-01 1.906186e-02 -1.203935e-02 2.457221e-01 < Transition dipole moment: 0 -> 39 1.071551e+00 -3.396129e-02 -1.230870e-02 1.072160e+00 2.723612e+00 -8.632099e-02 -3.128561e-02 2.725159e+00 < Transition dipole moment: 0 -> 40 -9.932406e-02 -3.569555e-03 -1.206705e-02 1.001181e-01 -2.524566e-01 -9.072906e-03 -3.067139e-02 2.544748e-01 < Transition dipole moment: 0 -> 41 9.034633e-02 -4.567090e-03 -1.956419e-03 9.048284e-02 2.296375e-01 -1.160839e-02 -4.972722e-03 2.299845e-01 < Transition dipole moment: 0 -> 42 -6.175296e-02 9.588050e-03 1.793532e-03 6.251860e-02 -1.569604e-01 2.437040e-02 4.558704e-03 1.589065e-01 < Transition dipole moment: 0 -> 43 1.037253e+00 -1.431402e-02 7.615476e-03 1.037380e+00 2.636436e+00 -3.638263e-02 1.935661e-02 2.636758e+00 < Transition dipole moment: 0 -> 44 -1.416336e-01 -8.973329e-02 -2.261826e-01 2.815506e-01 -3.599968e-01 -2.280793e-01 -5.748990e-01 7.156303e-01 < Transition dipole moment: 0 -> 45 -1.027764e-01 -1.980451e-01 8.124192e-02 2.374555e-01 -2.612315e-01 -5.033806e-01 2.064964e-01 6.035517e-01 < Transition dipole moment: 0 -> 46 5.812721e-02 -7.770536e-03 -2.587930e-02 6.410063e-02 1.477447e-01 -1.975074e-02 -6.577862e-02 1.629276e-01 < Transition dipole moment: 0 -> 47 -7.676772e-01 3.898727e-02 1.524206e-02 7.688177e-01 -1.951241e+00 9.909577e-02 3.874145e-02 1.954140e+00 < Transition dipole moment: 0 -> 48 -1.889892e-01 8.120308e-03 2.339171e-02 1.906044e-01 -4.803627e-01 2.063977e-02 5.945581e-02 4.844681e-01 < Transition dipole moment: 0 -> 49 -2.761028e-02 1.912675e-02 -1.578978e-03 3.362519e-02 -7.017836e-02 4.861535e-02 -4.013362e-03 8.546673e-02 > Transition dipole moment: 0 -> 1 -2.100611e-03 4.355023e-05 4.345176e-06 2.101067e-03 -5.339221e-03 1.106937e-04 1.104434e-05 5.340380e-03 > Transition dipole moment: 0 -> 2 -3.503182e-02 3.574796e-04 5.098547e-04 3.503736e-02 -8.904203e-02 9.086226e-04 1.295922e-03 8.905609e-02 > Transition dipole moment: 0 -> 3 -2.350297e-02 -9.141349e-05 -4.397857e-03 2.391106e-02 -5.973859e-02 -2.323500e-04 -1.117824e-02 6.077587e-02 > Transition dipole moment: 0 -> 4 -1.131506e+00 2.479629e-02 -4.990827e-03 1.131789e+00 -2.876002e+00 6.302591e-02 -1.268542e-02 2.876721e+00 > Transition dipole moment: 0 -> 5 -7.119794e-02 1.524926e-01 -7.196551e-02 1.830360e-01 -1.809672e-01 3.875977e-01 -1.829181e-01 4.652313e-01 > Transition dipole moment: 0 -> 6 7.825090e-02 -8.124315e-02 -1.443770e-01 1.832167e-01 1.988940e-01 -2.064995e-01 -3.669697e-01 4.656905e-01 > Transition dipole moment: 0 -> 7 -7.509667e-02 1.958262e-03 1.899885e-03 7.514622e-02 -1.908767e-01 4.977406e-03 4.829026e-03 1.910027e-01 > Transition dipole moment: 0 -> 8 -1.059674e-01 -2.317496e-04 -3.295317e-04 1.059681e-01 -2.693423e-01 -5.890489e-04 -8.375861e-04 2.693442e-01 > Transition dipole moment: 0 -> 9 4.850988e-02 1.908515e-04 -1.761482e-04 4.851057e-02 1.232998e-01 4.850961e-04 -4.477242e-04 1.233016e-01 > Transition dipole moment: 0 -> 10 -6.086375e-03 5.677610e-03 -5.459456e-03 9.954138e-03 -1.547003e-02 1.443105e-02 -1.387656e-02 2.530090e-02 > Transition dipole moment: 0 -> 11 4.159078e-03 -3.671313e-03 -5.790322e-03 8.018996e-03 1.057132e-02 -9.331548e-03 -1.471753e-02 2.038226e-02 > Transition dipole moment: 0 -> 12 -9.038018e-03 -5.442431e-03 -4.136186e-02 4.268617e-02 -2.297236e-02 -1.383328e-02 -1.051314e-01 1.084974e-01 > Transition dipole moment: 0 -> 13 1.549891e-01 6.476092e-01 -3.037084e-02 6.665896e-01 3.939430e-01 1.646059e+00 -7.719499e-02 1.694302e+00 > Transition dipole moment: 0 -> 14 -9.029566e-03 1.077808e-02 6.112990e-03 1.533195e-02 -2.295087e-02 2.739515e-02 1.553767e-02 3.896994e-02 > Transition dipole moment: 0 -> 15 -7.369394e-03 1.069546e-01 -5.373810e-03 1.073428e-01 -1.873113e-02 2.718515e-01 -1.365886e-02 2.728382e-01 > Transition dipole moment: 0 -> 16 -2.124773e-02 2.365304e-02 2.108127e-01 2.131969e-01 -5.400635e-02 6.012003e-02 5.358324e-01 5.418925e-01 > Transition dipole moment: 0 -> 17 -8.077958e-02 7.401951e-02 1.726274e-01 2.044614e-01 -2.053212e-01 1.881389e-01 4.387753e-01 5.196891e-01 > Transition dipole moment: 0 -> 18 6.260875e-02 -5.044209e-02 7.070390e-02 1.070668e-01 1.591356e-01 -1.282110e-01 1.797114e-01 2.721367e-01 > Transition dipole moment: 0 -> 19 6.023249e-02 -7.753881e-02 5.666204e-02 1.133614e-01 1.530958e-01 -1.970840e-01 1.440206e-01 2.881360e-01 > Transition dipole moment: 0 -> 20 -1.285268e-01 1.739474e-01 -3.278481e-04 2.162798e-01 -3.266827e-01 4.421302e-01 -8.333069e-04 5.497285e-01 > Transition dipole moment: 0 -> 21 -1.051014e-01 1.657376e-01 -2.779958e-02 1.982122e-01 -2.671412e-01 4.212630e-01 -7.065949e-02 5.038052e-01 > Transition dipole moment: 0 -> 22 4.187789e-01 -7.550010e-02 -8.798870e-03 4.256212e-01 1.064430e+00 -1.919022e-01 -2.236450e-02 1.081821e+00 > Transition dipole moment: 0 -> 23 3.011707e-03 2.095442e-03 1.401922e-01 1.402402e-01 7.654996e-03 5.326084e-03 3.563332e-01 3.564552e-01 > Transition dipole moment: 0 -> 24 -1.740134e-03 2.198412e-04 -2.579471e-02 2.585427e-02 -4.422981e-03 5.587807e-04 -6.556362e-02 6.571502e-02 > Transition dipole moment: 0 -> 25 3.959920e-02 -7.361492e-02 -7.209386e-03 8.390011e-02 1.006512e-01 -1.871105e-01 -1.832444e-02 2.132529e-01 > Transition dipole moment: 0 -> 26 3.147562e-01 -9.898963e-02 -3.690704e-03 3.299758e-01 8.000306e-01 -2.516066e-01 -9.380837e-03 8.387150e-01 > Transition dipole moment: 0 -> 27 6.136158e-02 1.728728e-02 1.208407e-04 6.375035e-02 1.559656e-01 4.393988e-02 3.071465e-04 1.620373e-01 > Transition dipole moment: 0 -> 28 -3.270146e-04 -1.168684e-03 -8.790015e-02 8.790853e-02 -8.311883e-04 -2.970498e-03 -2.234199e-01 2.234412e-01 > Transition dipole moment: 0 -> 29 2.537625e-02 3.734592e-03 -6.904294e-03 2.656257e-02 6.450000e-02 9.492389e-03 -1.754897e-02 6.751534e-02 > Transition dipole moment: 0 -> 30 -1.036835e-02 -3.652675e-03 -1.830543e-02 2.135260e-02 -2.635373e-02 -9.284176e-03 -4.652778e-02 5.427291e-02 > Transition dipole moment: 0 -> 31 3.244815e-01 -6.576332e-03 -2.457249e-03 3.245574e-01 8.247498e-01 -1.671537e-02 -6.245705e-03 8.249428e-01 > Transition dipole moment: 0 -> 32 3.472751e-03 -2.703932e-03 8.143097e-02 8.154982e-02 8.826853e-03 -6.872710e-03 2.069769e-01 2.072790e-01 > Transition dipole moment: 0 -> 33 8.927251e-02 -6.663323e-02 -4.760665e-03 1.114999e-01 2.269081e-01 -1.693648e-01 -1.210041e-02 2.834046e-01 > Transition dipole moment: 0 -> 34 1.045951e-02 2.977705e-03 1.239581e-01 1.244342e-01 2.658542e-02 7.568574e-03 3.150702e-01 3.162804e-01 > Transition dipole moment: 0 -> 35 2.435773e-02 3.662602e-02 -4.475214e-03 4.421303e-02 6.191120e-02 9.309408e-02 -1.137486e-02 1.123783e-01 > Transition dipole moment: 0 -> 36 6.980766e-02 2.914011e-02 5.902620e-03 7.587554e-02 1.774334e-01 7.406679e-02 1.500297e-02 1.928564e-01 > Transition dipole moment: 0 -> 37 -1.057981e-02 -3.918486e-03 1.577064e-02 1.939072e-02 -2.689120e-02 -9.959799e-03 4.008497e-02 4.928630e-02 > Transition dipole moment: 0 -> 38 -1.968778e-05 -1.582555e-03 4.196105e-04 1.637358e-03 -5.004136e-05 -4.022455e-03 1.066544e-03 4.161750e-03 > Transition dipole moment: 0 -> 39 -2.888823e-02 1.797549e-02 -1.336385e-04 3.402449e-02 -7.342658e-02 4.568915e-02 -3.396753e-04 8.648166e-02 > Transition dipole moment: 0 -> 40 -6.367791e-01 -5.141906e-02 5.503517e-03 6.388754e-01 -1.618531e+00 -1.306942e-01 1.398855e-02 1.623860e+00 > Transition dipole moment: 0 -> 41 -1.545593e-02 6.599333e-03 -1.921949e-01 1.929282e-01 -3.928506e-02 1.677384e-02 -4.885107e-01 4.903748e-01 > Transition dipole moment: 0 -> 42 -2.866850e-01 2.812263e-01 3.558751e-03 4.016083e-01 -7.286808e-01 7.148061e-01 9.045444e-03 1.020787e+00 > Transition dipole moment: 0 -> 43 4.031337e-01 -1.514327e-02 -2.917598e-03 4.034286e-01 1.024664e+00 -3.849035e-02 -7.415796e-03 1.025413e+00 > Transition dipole moment: 0 -> 44 -1.864583e-04 -9.017459e-02 1.197542e-01 1.499085e-01 -4.739298e-04 -2.292010e-01 3.043850e-01 3.810296e-01 > Transition dipole moment: 0 -> 45 -1.539562e-02 1.097786e-01 1.121308e-01 1.576759e-01 -3.913177e-02 2.790295e-01 2.850082e-01 4.007723e-01 > Transition dipole moment: 0 -> 46 8.651220e-03 1.570612e-02 5.092480e-01 5.095636e-01 2.198921e-02 3.992097e-02 1.294380e+00 1.295182e+00 > Transition dipole moment: 0 -> 47 -4.249136e-01 -4.536106e-02 3.383920e-03 4.273413e-01 -1.080023e+00 -1.152963e-01 8.601068e-03 1.086194e+00 > Transition dipole moment: 0 -> 48 -2.071364e-03 4.684938e-03 -1.458796e-01 1.459695e-01 -5.264883e-03 1.190793e-02 -3.707890e-01 3.710176e-01 > Transition dipole moment: 0 -> 49 -1.434689e-01 2.070188e-01 1.601961e-03 2.518783e-01 -3.646615e-01 5.261895e-01 4.071779e-03 6.402109e-01 < Core repulsion: 2.189056e+01 5.956771e+02 > Core repulsion: 2.183771e+01 5.942391e+02 < (inc. core rep.): -1.185551e+01 -3.226074e+02 > (inc. core rep.): 3.997244e+00 1.087714e+02 < Atom coordinates: 0 C 1.220527e-03 4.081728e-02 -2.928698e-03 6.458752e-04 2.159958e-02 -1.549800e-03 < Atom coordinates: 1 C 2.824093e+00 -2.532313e-02 8.507548e-04 1.494446e+00 -1.340042e-02 4.502001e-04 < Atom coordinates: 2 H -6.601836e-01 1.970417e+00 -1.038971e-03 -3.493541e-01 1.042700e+00 -5.497999e-04 < Atom coordinates: 3 H -6.943877e-01 -9.805797e-01 -1.741477e+00 -3.674541e-01 -5.189004e-01 -9.215498e-01 < Atom coordinates: 4 H -6.979782e-01 -9.811466e-01 1.700848e+00 -3.693541e-01 -5.192004e-01 9.000502e-01 < Atom coordinates: 5 H 3.497284e+00 8.987406e-01 -1.669540e+00 1.850683e+00 4.755930e-01 -8.834823e-01 < Atom coordinates: 6 H 3.426518e+00 9.899775e-01 1.768651e+00 1.813235e+00 5.238735e-01 9.359300e-01 < Atom coordinates: 7 H 3.516111e+00 -1.962481e+00 -2.928698e-03 1.860646e+00 -1.038500e+00 -1.549800e-03 > Atom coordinates: 0 C 1.102562e-03 3.790383e-02 -1.740208e-03 5.834506e-04 2.005784e-02 -9.208787e-04 > Atom coordinates: 1 C 2.823976e+00 -2.823659e-02 2.039244e-03 1.494383e+00 -1.494216e-02 1.079121e-03 > Atom coordinates: 2 H -6.603016e-01 1.967503e+00 1.495177e-04 -3.494165e-01 1.041158e+00 7.912134e-05 > Atom coordinates: 3 H -6.945056e-01 -9.834932e-01 -1.740288e+00 -3.675165e-01 -5.204422e-01 -9.209209e-01 > Atom coordinates: 4 H -6.980961e-01 -9.840601e-01 1.702037e+00 -3.694165e-01 -5.207422e-01 9.006791e-01 > Atom coordinates: 5 H 3.500686e+00 9.827669e-01 -1.703817e+00 1.852483e+00 5.200578e-01 -9.016209e-01 > Atom coordinates: 6 H 3.426400e+00 9.870640e-01 1.769840e+00 1.813173e+00 5.223318e-01 9.365589e-01 > Atom coordinates: 7 H 3.515993e+00 -1.965395e+00 -1.740208e-03 1.860583e+00 -1.040042e+00 -9.208787e-04 < Energy of MO: 0 occ -1.266048e+00 -3.445120e+01 < Energy of MO: 1 occ -8.254668e-01 -2.246227e+01 < Energy of MO: 2 occ -5.666973e-01 -1.542074e+01 < Energy of MO: 3 occ -5.627689e-01 -1.531384e+01 < Energy of MO: 4 occ -4.986065e-01 -1.356788e+01 < Energy of MO: 5 occ -4.422483e-01 -1.203429e+01 < Energy of MO: 6 occ -4.351503e-01 -1.184114e+01 < Energy of MO: 7 unocc 1.404729e-01 3.822493e+00 < Energy of MO: 8 unocc 1.476918e-01 4.018931e+00 < Energy of MO: 9 unocc 1.505769e-01 4.097438e+00 < Energy of MO: 10 unocc 1.533961e-01 4.174154e+00 < Energy of MO: 11 unocc 1.733797e-01 4.717940e+00 < Energy of MO: 12 unocc 1.791394e-01 4.874669e+00 < Energy of MO: 13 unocc 1.841296e-01 5.010463e+00 > Energy of MO: 0 occ -3.480780e+00 -9.471759e+01 > Energy of MO: 1 occ -3.039041e+00 -8.269716e+01 > Energy of MO: 2 occ -2.761135e+00 -7.513492e+01 > Energy of MO: 3 occ -2.760091e+00 -7.510651e+01 > Energy of MO: 4 occ -2.662147e+00 -7.244129e+01 > Energy of MO: 5 occ -2.604947e+00 -7.088479e+01 > Energy of MO: 6 occ -2.544835e+00 -6.924904e+01 > Energy of MO: 7 unocc -2.482971e+00 -6.756561e+01 > Energy of MO: 8 unocc -2.459719e+00 -6.693290e+01 > Energy of MO: 9 unocc -2.458182e+00 -6.689106e+01 > Energy of MO: 10 unocc -2.391543e+00 -6.507772e+01 > Energy of MO: 11 unocc -2.054372e+00 -5.590276e+01 > Energy of MO: 12 unocc -1.995016e+00 -5.428758e+01 > Energy of MO: 13 unocc -1.975366e+00 -5.375288e+01 < Electronic energy(SCF): -1.212233e+01 -3.298681e+02 > Electronic energy(SCF): 3.921177e+00 1.067015e+02 < Core repulsion energy: 2.183187e+01 5.940802e+02 > Core repulsion energy: 2.187415e+01 5.952307e+02 < Total Dipole moment(SCF): -1.356222e-01 -2.744402e-02 -1.122400e-02 1.388255e-01 -3.447172e-01 -6.975576e-02 -2.852858e-02 3.528593e-01 > Total Dipole moment(SCF): 6.735856e+00 -1.812527e-01 -3.278114e-02 6.738374e+00 1.712084e+01 -4.606985e-01 -8.332137e-02 1.712724e+01 < Electronic Dipole moment(SCF): -8.250217e-02 7.554803e-02 -1.892721e-02 1.134564e-01 -2.096996e-01 1.920240e-01 -4.810818e-02 2.883774e-01 > Electronic Dipole moment(SCF): 6.790892e+00 -1.620867e-01 -2.429472e-03 6.792827e+00 1.726073e+01 -4.119833e-01 -6.175103e-03 1.726565e+01 < Core Dipole moment: -5.311999e-02 -1.029921e-01 7.703207e-03 1.161397e-01 -1.350176e-01 -2.617797e-01 1.957960e-02 2.951978e-01 > Core Dipole moment: -5.503578e-02 -1.916603e-02 -3.035167e-02 6.570766e-02 -1.398870e-01 -4.871520e-02 -7.714626e-02 1.670123e-01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.190706e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.153627e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 4.357129e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 3.662234e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 3.673437e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 3.805912e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 3.939960e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 4.004658e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -7.751333e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.540692e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Excitation energies: 1 2.682575e-01 7.299715e+00 5.466365e-01 (6 -> 7) < Excitation energies: 2 2.836521e-01 7.718629e+00 -6.689506e-01 (6 -> 7) < Excitation energies: 3 2.888932e-01 7.861246e+00 7.503295e-01 (5 -> 8) < Excitation energies: 4 2.911619e-01 7.922982e+00 6.525064e-01 (6 -> 10) < Excitation energies: 5 2.966696e-01 8.072855e+00 4.717193e-01 (5 -> 10) < Excitation energies: 6 3.007887e-01 8.184941e+00 5.738652e-01 (5 -> 13) < Excitation energies: 7 3.214774e-01 8.747915e+00 5.290206e-01 (5 -> 7) < Excitation energies: 8 3.243357e-01 8.825693e+00 6.924399e-01 (4 -> 8) < Excitation energies: 9 3.345790e-01 9.104431e+00 8.081229e-01 (6 -> 11) < Excitation energies: 10 3.393267e-01 9.233624e+00 6.223683e-01 (5 -> 11) < Excitation energies: 11 3.397297e-01 9.244590e+00 -6.394752e-01 (5 -> 11) < Excitation energies: 12 3.462514e-01 9.422055e+00 5.252341e-01 (6 -> 8) < Excitation energies: 13 3.484459e-01 9.481770e+00 6.584595e-01 (5 -> 12) < Excitation energies: 14 3.587767e-01 9.762890e+00 6.962489e-01 (6 -> 13) < Excitation energies: 15 3.624443e-01 9.862691e+00 6.667397e-01 (6 -> 12) < Excitation energies: 16 3.849158e-01 1.047418e+01 7.628377e-01 (4 -> 7) < Excitation energies: 17 3.935158e-01 1.070819e+01 7.976166e-01 (4 -> 9) < Excitation energies: 18 3.968443e-01 1.079877e+01 7.216995e-01 (4 -> 10) < Excitation energies: 19 4.034559e-01 1.097868e+01 8.424792e-01 (4 -> 12) < Excitation energies: 20 4.044685e-01 1.100624e+01 9.411005e-01 (4 -> 13) < Excitation energies: 21 4.116119e-01 1.120062e+01 7.923629e-01 (4 -> 11) < Excitation energies: 22 4.342523e-01 1.181670e+01 6.792588e-01 (3 -> 8) < Excitation energies: 23 4.382658e-01 1.192592e+01 6.698582e-01 (2 -> 8) < Excitation energies: 24 4.611226e-01 1.254788e+01 7.048380e-01 (3 -> 7) < Excitation energies: 25 4.662086e-01 1.268628e+01 7.487042e-01 (2 -> 7) < Excitation energies: 26 4.708649e-01 1.281299e+01 -5.934308e-01 (3 -> 10) < Excitation energies: 27 4.725016e-01 1.285753e+01 6.270595e-01 (3 -> 9) < Excitation energies: 28 4.745578e-01 1.291348e+01 -7.294827e-01 (2 -> 9) < Excitation energies: 29 4.804971e-01 1.307510e+01 6.801705e-01 (2 -> 10) < Excitation energies: 30 4.870335e-01 1.325296e+01 6.722478e-01 (3 -> 12) < Excitation energies: 31 4.892371e-01 1.331292e+01 8.004746e-01 (3 -> 11) < Excitation energies: 32 4.917516e-01 1.338135e+01 8.085856e-01 (2 -> 11) < Excitation energies: 33 4.960111e-01 1.349726e+01 -8.099345e-01 (2 -> 12) < Excitation energies: 34 5.021549e-01 1.366444e+01 7.571704e-01 (3 -> 13) < Excitation energies: 35 5.047378e-01 1.373472e+01 -6.381966e-01 (2 -> 13) < Excitation energies: 36 7.066881e-01 1.923012e+01 -7.602206e-01 (1 -> 7) < Excitation energies: 37 7.108158e-01 1.934244e+01 7.763983e-01 (1 -> 8) < Excitation energies: 38 7.149346e-01 1.945451e+01 8.265624e-01 (1 -> 9) < Excitation energies: 39 7.241416e-01 1.970505e+01 8.183867e-01 (1 -> 10) < Excitation energies: 40 7.423567e-01 2.020071e+01 8.129672e-01 (1 -> 12) < Excitation energies: 41 7.450063e-01 2.027282e+01 -7.517583e-01 (1 -> 11) < Excitation energies: 42 7.455333e-01 2.028716e+01 9.204157e-01 (1 -> 13) < Excitation energies: 43 1.106287e+00 3.010383e+01 6.950328e-01 (0 -> 8) < Excitation energies: 44 1.145528e+00 3.117165e+01 8.269875e-01 (0 -> 7) < Excitation energies: 45 1.151699e+00 3.133958e+01 8.052151e-01 (0 -> 9) < Excitation energies: 46 1.158882e+00 3.153503e+01 7.858012e-01 (0 -> 10) < Excitation energies: 47 1.169771e+00 3.183134e+01 8.328969e-01 (0 -> 11) < Excitation energies: 48 1.175547e+00 3.198852e+01 9.705935e-01 (0 -> 12) < Excitation energies: 49 1.180059e+00 3.211130e+01 9.823496e-01 (0 -> 13) > Excitation energies: 1 -5.048537e-02 -1.373788e+00 8.028431e-04 (6 -> 7) > Excitation energies: 2 -3.335566e-02 -9.076609e-01 8.561176e-02 (6 -> 7) > Excitation energies: 3 -2.010670e-02 -5.471355e-01 2.484573e-02 (6 -> 9) > Excitation energies: 4 2.189223e-02 5.957226e-01 9.724005e-01 (6 -> 7) > Excitation energies: 5 4.267944e-02 1.161376e+00 9.646236e-01 (6 -> 8) > Excitation energies: 6 4.570519e-02 1.243711e+00 9.644411e-01 (6 -> 9) > Excitation energies: 7 7.925386e-02 2.156625e+00 7.005630e-02 (6 -> 7) > Excitation energies: 8 8.173840e-02 2.224233e+00 6.180833e-02 (6 -> 7) > Excitation energies: 9 1.475373e-01 4.014726e+00 8.199553e-02 (6 -> 11) > Excitation energies: 10 1.860897e-01 5.063798e+00 5.505211e-02 (6 -> 8) > Excitation energies: 11 1.881126e-01 5.118844e+00 5.326817e-02 (6 -> 9) > Excitation energies: 12 2.031223e-01 5.527283e+00 1.959099e-01 (6 -> 10) > Excitation energies: 13 2.566897e-01 6.984939e+00 9.213504e-01 (5 -> 11) > Excitation energies: 14 2.742889e-01 7.463841e+00 3.365251e-02 (5 -> 11) > Excitation energies: 15 2.758363e-01 7.505948e+00 1.280490e-01 (5 -> 11) > Excitation energies: 16 2.991374e-01 8.140009e+00 -2.368933e-01 (5 -> 13) > Excitation energies: 17 2.996659e-01 8.154389e+00 1.264076e-01 (5 -> 12) > Excitation energies: 18 3.000356e-01 8.164450e+00 5.715397e-01 (5 -> 13) > Excitation energies: 19 3.007550e-01 8.184025e+00 3.117402e-01 (5 -> 12) > Excitation energies: 20 3.012703e-01 8.198048e+00 1.076430e-01 (5 -> 12) > Excitation energies: 21 3.020101e-01 8.218178e+00 8.117811e-01 (5 -> 12) > Excitation energies: 22 3.402894e-01 9.259819e+00 5.278084e-01 (6 -> 11) > Excitation energies: 23 3.439433e-01 9.359249e+00 9.005644e-01 (6 -> 12) > Excitation energies: 24 3.663290e-01 9.968400e+00 1.440360e-01 (6 -> 13) > Excitation energies: 25 3.668130e-01 9.981570e+00 8.298888e-01 (6 -> 13) > Excitation energies: 26 4.107952e-01 1.117840e+01 5.692893e-01 (6 -> 11) > Excitation energies: 27 4.872158e-01 1.325792e+01 2.656765e-01 (4 -> 11) > Excitation energies: 28 5.330950e-01 1.450637e+01 1.659211e-01 (4 -> 12) > Excitation energies: 29 5.438177e-01 1.479815e+01 1.210674e-01 (4 -> 11) > Excitation energies: 30 5.482461e-01 1.491866e+01 7.098440e-02 (4 -> 12) > Excitation energies: 31 5.569623e-01 1.515584e+01 9.175049e-01 (4 -> 11) > Excitation energies: 32 5.875156e-01 1.598724e+01 9.064966e-01 (4 -> 12) > Excitation energies: 33 6.056709e-01 1.648128e+01 9.186177e-01 (4 -> 13) > Excitation energies: 34 6.991308e-01 1.902447e+01 9.951398e-01 (2 -> 11) > Excitation energies: 35 7.034598e-01 1.914227e+01 9.918955e-01 (3 -> 11) > Excitation energies: 36 7.601424e-01 2.068469e+01 9.956996e-01 (2 -> 12) > Excitation energies: 37 7.625515e-01 2.075025e+01 9.925476e-01 (3 -> 12) > Excitation energies: 38 7.778525e-01 2.116661e+01 9.966701e-01 (2 -> 13) > Excitation energies: 39 7.824765e-01 2.129244e+01 9.929030e-01 (3 -> 13) > Excitation energies: 40 8.674338e-01 2.360426e+01 9.356116e-01 (1 -> 11) > Excitation energies: 41 8.943073e-01 2.433554e+01 9.406446e-01 (1 -> 12) > Excitation energies: 42 9.144804e-01 2.488448e+01 9.216807e-01 (1 -> 13) > Excitation energies: 43 9.714842e-01 2.643564e+01 9.705394e-01 (0 -> 7) > Excitation energies: 44 1.003293e+00 2.730122e+01 9.905532e-01 (0 -> 8) > Excitation energies: 45 1.005193e+00 2.735291e+01 9.900198e-01 (0 -> 9) > Excitation energies: 46 1.044141e+00 2.841276e+01 9.848828e-01 (0 -> 10) > Excitation energies: 47 1.379063e+00 3.752651e+01 9.848816e-01 (0 -> 11) > Excitation energies: 48 1.427388e+00 3.884152e+01 9.781969e-01 (0 -> 12) > Excitation energies: 49 1.446617e+00 3.936477e+01 9.769355e-01 (0 -> 13) < Total dipole moment: 0 -1.356222e-01 -2.744402e-02 -1.122400e-02 1.388255e-01 -3.447172e-01 -6.975576e-02 -2.852858e-02 3.528593e-01 < Total dipole moment: 1 -1.536498e-01 -5.762309e-02 -2.498727e-02 1.659911e-01 -3.905388e-01 -1.464633e-01 -6.351132e-02 4.219073e-01 < Total dipole moment: 2 -1.852971e-01 -4.919021e-02 -4.655041e-02 1.972857e-01 -4.709784e-01 -1.250291e-01 -1.183194e-01 5.014503e-01 < Total dipole moment: 3 -2.583241e-01 -3.956624e-02 2.515627e-02 2.625446e-01 -6.565945e-01 -1.005674e-01 6.394089e-02 6.673219e-01 < Total dipole moment: 4 8.626336e-02 1.012779e-01 -2.460274e-03 1.330588e-01 2.192596e-01 2.574228e-01 -6.253395e-03 3.382017e-01 < Total dipole moment: 5 8.993385e-03 6.930416e-02 1.913538e-03 6.991143e-02 2.285891e-02 1.761536e-01 4.863730e-03 1.776972e-01 < Total dipole moment: 6 -8.792525e-02 1.374093e-02 -2.249992e-03 8.902092e-02 -2.234837e-01 3.492597e-02 -5.718911e-03 2.262687e-01 < Total dipole moment: 7 -1.456796e-01 -3.951196e-02 -9.518806e-03 1.512427e-01 -3.702807e-01 -1.004294e-01 -2.419440e-02 3.844206e-01 < Total dipole moment: 8 -2.654291e-01 -6.589304e-02 -2.655940e-02 2.747724e-01 -6.746535e-01 -1.674834e-01 -6.750727e-02 6.984020e-01 < Total dipole moment: 9 -4.233741e-02 1.731648e-02 4.472067e-02 6.397073e-02 -1.076110e-01 4.401410e-02 1.136686e-01 1.625974e-01 < Total dipole moment: 10 -1.541766e-01 -4.180516e-02 -5.064652e-03 1.598241e-01 -3.918780e-01 -1.062581e-01 -1.287306e-02 4.062325e-01 < Total dipole moment: 11 -1.998169e-01 -4.812652e-02 -2.637206e-02 2.072159e-01 -5.078840e-01 -1.223254e-01 -6.703110e-02 5.266904e-01 < Total dipole moment: 12 -5.494131e-02 1.480432e-02 4.345364e-02 7.159563e-02 -1.396469e-01 3.762884e-02 1.104481e-01 1.819780e-01 < Total dipole moment: 13 -1.073178e-02 1.278795e-03 -1.161351e-02 1.586442e-02 -2.727746e-02 3.250372e-03 -2.951860e-02 4.032335e-02 < Total dipole moment: 14 2.111172e-02 7.180523e-02 -2.709577e-03 7.489351e-02 5.366064e-02 1.825107e-01 -6.887058e-03 1.903603e-01 < Total dipole moment: 15 8.701822e-02 4.161939e-02 -2.024518e-02 9.856070e-02 2.211783e-01 1.057860e-01 -5.145813e-02 2.505164e-01 < Total dipole moment: 16 -3.444080e-01 -1.067485e-01 -1.272324e-01 3.823614e-01 -8.753981e-01 -2.713278e-01 -3.233926e-01 9.718659e-01 < Total dipole moment: 17 -9.770481e-02 -1.740423e-01 7.419785e-02 2.129373e-01 -2.483409e-01 -4.423715e-01 1.885922e-01 5.412326e-01 < Total dipole moment: 18 3.394812e-02 7.262410e-02 -2.054734e-02 8.275825e-02 8.628752e-02 1.845921e-01 -5.222614e-02 2.103505e-01 < Total dipole moment: 19 3.960382e-02 -1.074312e-02 -6.378020e-02 7.584056e-02 1.006629e-01 -2.730628e-02 -1.621131e-01 1.927675e-01 < Total dipole moment: 20 -1.364916e-01 -1.401457e-02 -3.987939e-02 1.428871e-01 -3.469271e-01 -3.562149e-02 -1.013633e-01 3.631829e-01 < Total dipole moment: 21 -1.396574e-01 -3.293207e-02 -9.154902e-03 1.437794e-01 -3.549737e-01 -8.370498e-02 -2.326944e-02 3.654508e-01 < Total dipole moment: 22 -4.742606e-01 -8.080782e-02 1.137407e-02 4.812301e-01 -1.205450e+00 -2.053930e-01 2.891001e-02 1.223165e+00 < Total dipole moment: 23 -1.988695e-01 -2.808582e-02 -3.196403e-03 2.008684e-01 -5.054759e-01 -7.138706e-02 -8.124449e-03 5.105566e-01 < Total dipole moment: 24 -4.695214e-01 -1.036322e-01 -9.347534e-02 4.898241e-01 -1.193405e+00 -2.634069e-01 -2.375907e-01 1.245009e+00 < Total dipole moment: 25 -3.085421e-01 -6.338769e-02 -1.332396e-01 3.420073e-01 -7.842359e-01 -1.611155e-01 -3.386612e-01 8.692960e-01 < Total dipole moment: 26 -2.144238e-01 -4.578557e-02 2.848389e-02 2.211001e-01 -5.450112e-01 -1.163753e-01 7.239884e-02 5.619804e-01 < Total dipole moment: 27 -2.634992e-01 -1.170257e-01 3.739419e-02 2.907321e-01 -6.697483e-01 -2.974497e-01 9.504658e-02 7.389675e-01 < Total dipole moment: 28 -9.502567e-02 -1.085033e-01 5.592037e-02 1.546930e-01 -2.415312e-01 -2.757879e-01 1.421354e-01 3.931905e-01 < Total dipole moment: 29 -2.679384e-02 7.313310e-02 -3.528335e-04 7.788764e-02 -6.810316e-02 1.858858e-01 -8.968135e-04 1.979707e-01 < Total dipole moment: 30 -1.102875e-01 -7.320250e-03 -2.914199e-02 1.143074e-01 -2.803230e-01 -1.860622e-02 -7.407157e-02 2.905405e-01 < Total dipole moment: 31 -3.819237e-01 -6.751205e-02 3.528283e-02 3.894463e-01 -9.707534e-01 -1.715986e-01 8.968002e-02 9.898741e-01 < Total dipole moment: 32 -1.176386e-01 -6.055950e-03 1.331620e-02 1.185447e-01 -2.990075e-01 -1.539269e-02 3.384640e-02 3.013105e-01 < Total dipole moment: 33 3.792848e-03 -8.080130e-04 -4.583872e-02 4.600247e-02 9.640460e-03 -2.053765e-03 -1.165104e-01 1.169266e-01 < Total dipole moment: 34 -2.268315e-01 -1.316763e-03 -2.599901e-02 2.283204e-01 -5.765482e-01 -3.346879e-03 -6.608291e-02 5.803326e-01 < Total dipole moment: 35 -1.126991e-01 -2.184234e-03 -3.809568e-02 1.189838e-01 -2.864527e-01 -5.551771e-03 -9.682957e-02 3.024268e-01 < Total dipole moment: 36 -3.168777e-01 -1.019421e-01 -9.564567e-02 3.463405e-01 -8.054229e-01 -2.591111e-01 -2.431071e-01 8.803100e-01 < Total dipole moment: 37 -2.719661e-01 -6.684521e-02 -2.416476e-02 2.811010e-01 -6.912690e-01 -1.699036e-01 -6.142071e-02 7.144876e-01 < Total dipole moment: 38 -1.488626e-02 -1.561219e-01 1.138751e-01 1.938122e-01 -3.783712e-02 -3.968223e-01 2.894416e-01 4.926216e-01 < Total dipole moment: 39 7.937343e-02 9.580818e-02 2.030343e-02 1.260618e-01 2.017472e-01 2.435202e-01 5.160619e-02 3.204172e-01 < Total dipole moment: 40 6.547812e-02 -1.561702e-02 -2.078832e-02 7.045162e-02 1.664288e-01 -3.969452e-02 -5.283864e-02 1.790702e-01 < Total dipole moment: 41 -3.184806e-02 -2.412912e-02 6.856498e-03 4.054041e-02 -8.094972e-02 -6.133011e-02 1.742748e-02 1.030435e-01 < Total dipole moment: 42 -8.102994e-02 5.588487e-03 -8.863050e-03 8.170457e-02 -2.059576e-01 1.420452e-02 -2.252763e-02 2.076723e-01 < Total dipole moment: 43 -4.056375e-01 -7.320495e-02 1.096378e-03 4.121917e-01 -1.031028e+00 -1.860685e-01 2.786715e-03 1.047687e+00 < Total dipole moment: 44 -5.541889e-01 -1.365099e-01 -1.579609e-01 5.922094e-01 -1.408608e+00 -3.469736e-01 -4.014966e-01 1.505246e+00 < Total dipole moment: 45 -2.048781e-01 -1.517595e-01 8.226217e-02 2.679050e-01 -5.207483e-01 -3.857343e-01 2.090896e-01 6.809466e-01 < Total dipole moment: 46 -1.523513e-01 3.975914e-02 -4.064447e-03 1.575063e-01 -3.872384e-01 1.010577e-01 -1.033080e-02 4.003411e-01 < Total dipole moment: 47 -3.525184e-01 -6.053934e-02 5.635270e-03 3.577233e-01 -8.960125e-01 -1.538757e-01 1.432343e-02 9.092421e-01 < Total dipole moment: 48 -7.045941e-02 -3.834102e-02 -7.017768e-02 1.065808e-01 -1.790900e-01 -9.745317e-02 -1.783739e-01 2.709015e-01 < Total dipole moment: 49 -2.868950e-01 -1.729319e-02 -3.985683e-02 2.901661e-01 -7.292145e-01 -4.395492e-02 -1.013060e-01 7.375288e-01 > Total dipole moment: 0 6.735856e+00 -1.812527e-01 -3.278114e-02 6.738374e+00 1.712084e+01 -4.606985e-01 -8.332137e-02 1.712724e+01 > Total dipole moment: 1 6.735857e+00 -1.812527e-01 -3.278114e-02 6.738375e+00 1.712084e+01 -4.606985e-01 -8.332136e-02 1.712724e+01 > Total dipole moment: 2 6.744596e+00 -1.814605e-01 -3.275016e-02 6.747116e+00 1.714306e+01 -4.612267e-01 -8.324262e-02 1.714946e+01 > Total dipole moment: 3 6.737468e+00 -1.813017e-01 -3.277777e-02 6.739986e+00 1.712494e+01 -4.608231e-01 -8.331280e-02 1.713134e+01 > Total dipole moment: 4 7.861434e+00 -2.081250e-01 -2.884086e-02 7.864241e+00 1.998178e+01 -5.290010e-01 -7.330617e-02 1.998891e+01 > Total dipole moment: 5 7.896689e+00 -2.232337e-01 -3.099201e-02 7.899905e+00 2.007139e+01 -5.674036e-01 -7.877386e-02 2.007956e+01 > Total dipole moment: 6 7.886755e+00 -2.216049e-01 -3.178638e-02 7.889932e+00 2.004614e+01 -5.632636e-01 -8.079294e-02 2.005421e+01 > Total dipole moment: 7 6.742730e+00 -1.816228e-01 -3.283124e-02 6.745255e+00 1.713831e+01 -4.616391e-01 -8.344870e-02 1.714473e+01 > Total dipole moment: 8 6.746419e+00 -1.816145e-01 -3.281862e-02 6.748943e+00 1.714769e+01 -4.616182e-01 -8.341662e-02 1.715411e+01 > Total dipole moment: 9 6.732071e+00 -1.841501e-01 -3.371956e-02 6.734674e+00 1.711122e+01 -4.680629e-01 -8.570659e-02 1.711784e+01 > Total dipole moment: 10 6.739637e+00 -1.813848e-01 -3.277622e-02 6.742157e+00 1.713045e+01 -4.610343e-01 -8.330885e-02 1.713686e+01 > Total dipole moment: 11 6.739279e+00 -1.813339e-01 -3.277855e-02 6.741798e+00 1.712954e+01 -4.609049e-01 -8.331478e-02 1.713594e+01 > Total dipole moment: 12 6.696432e+00 -1.913055e-01 -3.626091e-02 6.699262e+00 1.702064e+01 -4.862502e-01 -9.216607e-02 1.702783e+01 > Total dipole moment: 13 6.629567e+00 -5.865639e-01 -1.526236e-01 6.657215e+00 1.685068e+01 -1.490897e+00 -3.879306e-01 1.692096e+01 > Total dipole moment: 14 6.735873e+00 -1.818965e-01 -3.293468e-02 6.738409e+00 1.712089e+01 -4.623350e-01 -8.371162e-02 1.712733e+01 > Total dipole moment: 15 6.737405e+00 -1.869804e-01 -3.504892e-02 6.740091e+00 1.712478e+01 -4.752569e-01 -8.908548e-02 1.713161e+01 > Total dipole moment: 16 6.735199e+00 -1.487489e-01 -3.389674e-02 6.736927e+00 1.711917e+01 -3.780820e-01 -8.615693e-02 1.712356e+01 > Total dipole moment: 17 6.739721e+00 -1.901258e-01 -3.192064e-02 6.742478e+00 1.713067e+01 -4.832516e-01 -8.113419e-02 1.713767e+01 > Total dipole moment: 18 6.609020e+00 5.064071e-02 -6.223783e-02 6.609507e+00 1.679846e+01 1.287159e-01 -1.581928e-01 1.679969e+01 > Total dipole moment: 19 6.761241e+00 -2.347177e-01 -2.727261e-02 6.765369e+00 1.718537e+01 -5.965929e-01 -6.932006e-02 1.719586e+01 > Total dipole moment: 20 6.733537e+00 -1.884787e-01 -3.325682e-02 6.736257e+00 1.711495e+01 -4.790652e-01 -8.453042e-02 1.712186e+01 > Total dipole moment: 21 6.841433e+00 -5.021285e-01 -9.807590e-04 6.859836e+00 1.738919e+01 -1.276284e+00 -2.492841e-03 1.743597e+01 > Total dipole moment: 22 6.571453e+00 -2.012883e-01 -6.975290e-02 6.574905e+00 1.670297e+01 -5.116238e-01 -1.772942e-01 1.671175e+01 > Total dipole moment: 23 6.550915e+00 -6.633894e-01 1.900853e-02 6.584446e+00 1.665077e+01 -1.686168e+00 4.831486e-02 1.673600e+01 > Total dipole moment: 24 6.723463e+00 -1.551314e-01 -3.307003e-02 6.725334e+00 1.708934e+01 -3.943048e-01 -8.405566e-02 1.709410e+01 > Total dipole moment: 25 6.426222e+00 7.131794e-01 -2.055790e-02 6.465708e+00 1.633383e+01 1.812722e+00 -5.225298e-02 1.643419e+01 > Total dipole moment: 26 6.552127e+00 -2.206742e-01 -7.976711e-02 6.556327e+00 1.665385e+01 -5.608981e-01 -2.027478e-01 1.666452e+01 > Total dipole moment: 27 6.651535e+00 -2.206958e-01 -4.626065e-02 6.655356e+00 1.690652e+01 -5.609528e-01 -1.175829e-01 1.691623e+01 > Total dipole moment: 28 6.678267e+00 -2.074208e-01 -3.269613e-02 6.681567e+00 1.697446e+01 -5.272112e-01 -8.310529e-02 1.698285e+01 > Total dipole moment: 29 6.719620e+00 -1.884605e-01 -3.497300e-02 6.722353e+00 1.707957e+01 -4.790189e-01 -8.889253e-02 1.708652e+01 > Total dipole moment: 30 6.728588e+00 -1.852066e-01 -3.267229e-02 6.731216e+00 1.710237e+01 -4.707483e-01 -8.304469e-02 1.710905e+01 > Total dipole moment: 31 5.759968e+00 -5.646460e-01 -1.554218e-01 5.789664e+00 1.464038e+01 -1.435187e+00 -3.950428e-01 1.471586e+01 > Total dipole moment: 32 6.111552e+00 -6.270883e-01 1.596865e-02 6.143660e+00 1.553402e+01 -1.593900e+00 4.058827e-02 1.561563e+01 > Total dipole moment: 33 5.930060e+00 7.583411e-01 -2.162728e-02 5.978391e+00 1.507271e+01 1.927511e+00 -5.497107e-02 1.519556e+01 > Total dipole moment: 34 5.377066e+00 -6.620954e-01 -1.699053e-01 5.420339e+00 1.366714e+01 -1.682879e+00 -4.318564e-01 1.377713e+01 > Total dipole moment: 35 5.378819e+00 -6.578120e-01 -1.747606e-01 5.421712e+00 1.367160e+01 -1.671992e+00 -4.441972e-01 1.378062e+01 > Total dipole moment: 36 5.793420e+00 -6.699918e-01 2.908188e-02 5.832105e+00 1.472541e+01 -1.702950e+00 7.391877e-02 1.482373e+01 > Total dipole moment: 37 5.796765e+00 -6.679550e-01 2.485177e-02 5.835175e+00 1.473391e+01 -1.697773e+00 6.316691e-02 1.483154e+01 > Total dipole moment: 38 5.634377e+00 8.501193e-01 -1.006569e-02 5.698158e+00 1.432116e+01 2.160788e+00 -2.558444e-02 1.448328e+01 > Total dipole moment: 39 5.637362e+00 8.554540e-01 -1.465171e-02 5.701917e+00 1.432875e+01 2.174348e+00 -3.724093e-02 1.449283e+01 > Total dipole moment: 40 6.075126e+00 -6.110106e-01 -1.600533e-01 6.107872e+00 1.544143e+01 -1.553034e+00 -4.068149e-01 1.552467e+01 > Total dipole moment: 41 6.407203e+00 -6.570176e-01 2.203494e-02 6.440839e+00 1.628549e+01 -1.669972e+00 5.600724e-02 1.637098e+01 > Total dipole moment: 42 6.263761e+00 7.400052e-01 -2.005918e-02 6.307354e+00 1.592090e+01 1.880906e+00 -5.098535e-02 1.603170e+01 > Total dipole moment: 43 7.436738e+00 -1.884914e-01 -3.333227e-02 7.439201e+00 1.890231e+01 -4.790974e-01 -8.472220e-02 1.890857e+01 > Total dipole moment: 44 7.469712e+00 -1.961639e-01 -3.079229e-02 7.472351e+00 1.898612e+01 -4.985991e-01 -7.826620e-02 1.899283e+01 > Total dipole moment: 45 7.469271e+00 -1.943159e-01 -3.162133e-02 7.471865e+00 1.898500e+01 -4.939017e-01 -8.037343e-02 1.899159e+01 > Total dipole moment: 46 5.334769e+00 -3.474087e-01 -1.266434e-01 5.347569e+00 1.355963e+01 -8.830249e-01 -3.218956e-01 1.359217e+01 > Total dipole moment: 47 5.727034e+00 -6.683875e-01 -1.738396e-01 5.768525e+00 1.455667e+01 -1.698872e+00 -4.418564e-01 1.466213e+01 > Total dipole moment: 48 6.142773e+00 -6.809322e-01 2.528273e-02 6.180450e+00 1.561337e+01 -1.730757e+00 6.426230e-02 1.570914e+01 > Total dipole moment: 49 5.985600e+00 8.390196e-01 -1.456636e-02 6.044135e+00 1.521388e+01 2.132576e+00 -3.702400e-02 1.536266e+01 < Electronic dipole moment: 0 -8.250217e-02 7.554803e-02 -1.892721e-02 1.134564e-01 -2.096996e-01 1.920240e-01 -4.810818e-02 2.883774e-01 < Electronic dipole moment: 1 -1.005298e-01 4.536896e-02 -3.269048e-02 1.150358e-01 -2.555212e-01 1.153164e-01 -8.309093e-02 2.923920e-01 < Electronic dipole moment: 2 -1.321771e-01 5.380184e-02 -5.425362e-02 1.526725e-01 -3.359608e-01 1.367507e-01 -1.378990e-01 3.880548e-01 < Electronic dipole moment: 3 -2.052041e-01 6.342581e-02 1.745307e-02 2.154905e-01 -5.215769e-01 1.612124e-01 4.436128e-02 5.477224e-01 < Electronic dipole moment: 4 1.393833e-01 2.042700e-01 -1.016348e-02 2.475020e-01 3.542772e-01 5.192026e-01 -2.583300e-02 6.290874e-01 < Electronic dipole moment: 5 6.211338e-02 1.722962e-01 -5.789669e-03 1.832418e-01 1.578765e-01 4.379334e-01 -1.471587e-02 4.657544e-01 < Electronic dipole moment: 6 -3.480526e-02 1.167330e-01 -9.953199e-03 1.222173e-01 -8.846615e-02 2.967057e-01 -2.529851e-02 3.106454e-01 < Electronic dipole moment: 7 -9.255961e-02 6.348009e-02 -1.722201e-02 1.135500e-01 -2.352631e-01 1.613503e-01 -4.377400e-02 2.886153e-01 < Electronic dipole moment: 8 -2.123091e-01 3.709901e-02 -3.426261e-02 2.182325e-01 -5.396359e-01 9.429630e-02 -8.708688e-02 5.546917e-01 < Electronic dipole moment: 9 1.078258e-02 1.203085e-01 3.701746e-02 1.263357e-01 2.740660e-02 3.057938e-01 9.408902e-02 3.211133e-01 < Electronic dipole moment: 10 -1.010566e-01 6.118689e-02 -1.276786e-02 1.188247e-01 -2.568604e-01 1.555216e-01 -3.245267e-02 3.020222e-01 < Electronic dipole moment: 11 -1.466969e-01 5.486553e-02 -3.407527e-02 1.602851e-01 -3.728664e-01 1.394543e-01 -8.661071e-02 4.074043e-01 < Electronic dipole moment: 12 -1.821323e-03 1.177964e-01 3.575043e-02 1.231154e-01 -4.629341e-03 2.994086e-01 9.086854e-02 3.129281e-01 < Electronic dipole moment: 13 4.238821e-02 1.042708e-01 -1.931671e-02 1.142029e-01 1.077401e-01 2.650301e-01 -4.909820e-02 2.902749e-01 < Electronic dipole moment: 14 7.423171e-02 1.747973e-01 -1.041278e-02 1.901916e-01 1.886782e-01 4.442905e-01 -2.646666e-02 4.834190e-01 < Electronic dipole moment: 15 1.401382e-01 1.446114e-01 -2.794839e-02 2.033035e-01 3.561959e-01 3.675657e-01 -7.103774e-02 5.167460e-01 < Electronic dipole moment: 16 -2.912880e-01 -3.756499e-03 -1.349356e-01 3.210459e-01 -7.403805e-01 -9.548071e-03 -3.429722e-01 8.160174e-01 < Electronic dipole moment: 17 -4.458482e-02 -7.105025e-02 6.649465e-02 1.070396e-01 -1.133233e-01 -1.805918e-01 1.690126e-01 2.720677e-01 < Electronic dipole moment: 18 8.706811e-02 1.756161e-01 -2.825055e-02 1.980404e-01 2.213051e-01 4.463718e-01 -7.180574e-02 5.033685e-01 < Electronic dipole moment: 19 9.272381e-02 9.224893e-02 -7.148340e-02 1.490552e-01 2.356805e-01 2.344735e-01 -1.816927e-01 3.788606e-01 < Electronic dipole moment: 20 -8.337160e-02 8.897748e-02 -4.758260e-02 1.308890e-01 -2.119095e-01 2.261582e-01 -1.209429e-01 3.326866e-01 < Electronic dipole moment: 21 -8.653738e-02 7.005998e-02 -1.685811e-02 1.126113e-01 -2.199561e-01 1.780748e-01 -4.284905e-02 2.862296e-01 < Electronic dipole moment: 22 -4.211406e-01 2.218423e-02 3.670865e-03 4.217405e-01 -1.070433e+00 5.638670e-02 9.330411e-03 1.071958e+00 < Electronic dipole moment: 23 -1.457495e-01 7.490623e-02 -1.089961e-02 1.642335e-01 -3.704583e-01 1.903927e-01 -2.770405e-02 4.174401e-01 < Electronic dipole moment: 24 -4.164014e-01 -6.401778e-04 -1.011786e-01 4.285180e-01 -1.058387e+00 -1.627170e-03 -2.571703e-01 1.089184e+00 < Electronic dipole moment: 25 -2.554221e-01 3.960436e-02 -1.409428e-01 2.944042e-01 -6.492183e-01 1.006643e-01 -3.582408e-01 7.483009e-01 < Electronic dipole moment: 26 -1.613039e-01 5.720648e-02 2.078068e-02 1.724046e-01 -4.099936e-01 1.454044e-01 5.281924e-02 4.382089e-01 < Electronic dipole moment: 27 -2.103792e-01 -1.403364e-02 2.969099e-02 2.129270e-01 -5.347307e-01 -3.566996e-02 7.546697e-02 5.412066e-01 < Electronic dipole moment: 28 -4.190568e-02 -5.511248e-03 4.821716e-02 6.411985e-02 -1.065136e-01 -1.400820e-02 1.225558e-01 1.629764e-01 < Electronic dipole moment: 29 2.632615e-02 1.761252e-01 -8.056041e-03 1.782639e-01 6.691442e-02 4.476656e-01 -2.047642e-02 4.531019e-01 < Electronic dipole moment: 30 -5.716753e-02 9.567180e-02 -3.684520e-02 1.173831e-01 -1.453054e-01 2.431735e-01 -9.365118e-02 2.983581e-01 < Electronic dipole moment: 31 -3.288037e-01 3.548000e-02 2.757962e-02 3.318604e-01 -8.357358e-01 9.018117e-02 7.010042e-02 8.435052e-01 < Electronic dipole moment: 32 -6.451860e-02 9.693610e-02 5.612988e-03 1.165794e-01 -1.639900e-01 2.463870e-01 1.426680e-02 2.963154e-01 < Electronic dipole moment: 33 5.691284e-02 1.021840e-01 -5.354193e-02 1.286366e-01 1.446580e-01 2.597260e-01 -1.360900e-01 3.269618e-01 < Electronic dipole moment: 34 -1.737115e-01 1.016753e-01 -3.370222e-02 2.040818e-01 -4.415306e-01 2.584329e-01 -8.566251e-02 5.187243e-01 < Electronic dipole moment: 35 -5.957916e-02 1.008078e-01 -4.579888e-02 1.257356e-01 -1.514351e-01 2.562280e-01 -1.164092e-01 3.195880e-01 < Electronic dipole moment: 36 -2.637577e-01 1.049935e-03 -1.033489e-01 2.832847e-01 -6.704053e-01 2.668670e-03 -2.626867e-01 7.200380e-01 < Electronic dipole moment: 37 -2.188461e-01 3.614685e-02 -3.186797e-02 2.240888e-01 -5.562514e-01 9.187613e-02 -8.100031e-02 5.695770e-01 < Electronic dipole moment: 38 3.823373e-02 -5.312982e-02 1.061719e-01 1.247279e-01 9.718046e-02 -1.350426e-01 2.698620e-01 3.170269e-01 < Electronic dipole moment: 39 1.324934e-01 1.988002e-01 1.260023e-02 2.392380e-01 3.367647e-01 5.052999e-01 3.202659e-02 6.080824e-01 < Electronic dipole moment: 40 1.185981e-01 8.737503e-02 -2.849152e-02 1.500389e-01 3.014464e-01 2.220852e-01 -7.241824e-02 3.813610e-01 < Electronic dipole moment: 41 2.127193e-02 7.886293e-02 -8.467090e-04 8.168583e-02 5.406786e-02 2.004496e-01 -2.152120e-03 2.076247e-01 < Electronic dipole moment: 42 -2.790995e-02 1.085805e-01 -1.656626e-02 1.133276e-01 -7.094003e-02 2.759843e-01 -4.210723e-02 2.880500e-01 < Electronic dipole moment: 43 -3.525175e-01 2.978710e-02 -6.606829e-03 3.538355e-01 -8.960104e-01 7.571128e-02 -1.679289e-02 8.993602e-01 < Electronic dipole moment: 44 -5.010689e-01 -3.351785e-02 -1.656641e-01 5.288082e-01 -1.273590e+00 -8.519390e-02 -4.210762e-01 1.344097e+00 < Electronic dipole moment: 45 -1.517581e-01 -4.876749e-02 7.455896e-02 1.759768e-01 -3.857308e-01 -1.239546e-01 1.895100e-01 4.472885e-01 < Electronic dipole moment: 46 -9.923129e-02 1.427512e-01 -1.176765e-02 1.742505e-01 -2.522208e-01 3.628374e-01 -2.991040e-02 4.429006e-01 < Electronic dipole moment: 47 -2.993984e-01 4.245271e-02 -2.067937e-03 3.024002e-01 -7.609949e-01 1.079040e-01 -5.256172e-03 7.686248e-01 < Electronic dipole moment: 48 -1.733942e-02 6.465103e-02 -7.788089e-02 1.026930e-01 -4.407243e-02 1.643266e-01 -1.979535e-01 2.610195e-01 < Electronic dipole moment: 49 -2.337750e-01 8.569886e-02 -4.756004e-02 2.534897e-01 -5.941970e-01 2.178248e-01 -1.208856e-01 6.443066e-01 > Electronic dipole moment: 0 6.790892e+00 -1.620867e-01 -2.429472e-03 6.792827e+00 1.726073e+01 -4.119833e-01 -6.175103e-03 1.726565e+01 > Electronic dipole moment: 1 6.790893e+00 -1.620867e-01 -2.429469e-03 6.792827e+00 1.726073e+01 -4.119833e-01 -6.175096e-03 1.726565e+01 > Electronic dipole moment: 2 6.799632e+00 -1.622945e-01 -2.398492e-03 6.801569e+00 1.728294e+01 -4.125115e-01 -6.096359e-03 1.728787e+01 > Electronic dipole moment: 3 6.792504e+00 -1.621357e-01 -2.426099e-03 6.794439e+00 1.726483e+01 -4.121079e-01 -6.166531e-03 1.726974e+01 > Electronic dipole moment: 4 7.916469e+00 -1.889589e-01 1.510810e-03 7.918724e+00 2.012166e+01 -4.802858e-01 3.840098e-03 2.012739e+01 > Electronic dipole moment: 5 7.951725e+00 -2.040677e-01 -6.403434e-04 7.954343e+00 2.021127e+01 -5.186884e-01 -1.627591e-03 2.021793e+01 > Electronic dipole moment: 6 7.941791e+00 -2.024389e-01 -1.434713e-03 7.944371e+00 2.018602e+01 -5.145484e-01 -3.646678e-03 2.019258e+01 > Electronic dipole moment: 7 6.797765e+00 -1.624567e-01 -2.479570e-03 6.799707e+00 1.727820e+01 -4.129239e-01 -6.302439e-03 1.728313e+01 > Electronic dipole moment: 8 6.801455e+00 -1.624485e-01 -2.466949e-03 6.803395e+00 1.728758e+01 -4.129030e-01 -6.270360e-03 1.729251e+01 > Electronic dipole moment: 9 6.787107e+00 -1.649840e-01 -3.367889e-03 6.789113e+00 1.725111e+01 -4.193477e-01 -8.560322e-03 1.725621e+01 > Electronic dipole moment: 10 6.794673e+00 -1.622188e-01 -2.424546e-03 6.796609e+00 1.727034e+01 -4.123191e-01 -6.162582e-03 1.727526e+01 > Electronic dipole moment: 11 6.794315e+00 -1.621679e-01 -2.426880e-03 6.796250e+00 1.726943e+01 -4.121897e-01 -6.168515e-03 1.727435e+01 > Electronic dipole moment: 12 6.751468e+00 -1.721395e-01 -5.909243e-03 6.753664e+00 1.716052e+01 -4.375350e-01 -1.501980e-02 1.716611e+01 > Electronic dipole moment: 13 6.684603e+00 -5.673978e-01 -1.222719e-01 6.709755e+00 1.699057e+01 -1.442182e+00 -3.107843e-01 1.705450e+01 > Electronic dipole moment: 14 6.790909e+00 -1.627305e-01 -2.583010e-03 6.792859e+00 1.726077e+01 -4.136198e-01 -6.565357e-03 1.726573e+01 > Electronic dipole moment: 15 6.792441e+00 -1.678144e-01 -4.697247e-03 6.794516e+00 1.726467e+01 -4.265417e-01 -1.193921e-02 1.726994e+01 > Electronic dipole moment: 16 6.790235e+00 -1.295829e-01 -3.545070e-03 6.791472e+00 1.725906e+01 -3.293668e-01 -9.010670e-03 1.726220e+01 > Electronic dipole moment: 17 6.794757e+00 -1.709597e-01 -1.568971e-03 6.796907e+00 1.727055e+01 -4.345364e-01 -3.987926e-03 1.727602e+01 > Electronic dipole moment: 18 6.664055e+00 6.980674e-02 -3.188616e-02 6.664497e+00 1.693834e+01 1.774311e-01 -8.104654e-02 1.693947e+01 > Electronic dipole moment: 19 6.816277e+00 -2.155516e-01 3.079064e-03 6.819685e+00 1.732525e+01 -5.478777e-01 7.826203e-03 1.733391e+01 > Electronic dipole moment: 20 6.788573e+00 -1.693127e-01 -2.905148e-03 6.790685e+00 1.725483e+01 -4.303500e-01 -7.384151e-03 1.726020e+01 > Electronic dipole moment: 21 6.896469e+00 -4.829625e-01 2.937091e-02 6.913422e+00 1.752908e+01 -1.227569e+00 7.465342e-02 1.757217e+01 > Electronic dipole moment: 22 6.626489e+00 -1.821222e-01 -3.940123e-02 6.629108e+00 1.684286e+01 -4.629086e-01 -1.001480e-01 1.684952e+01 > Electronic dipole moment: 23 6.605951e+00 -6.442234e-01 4.936020e-02 6.637473e+00 1.679066e+01 -1.637453e+00 1.254611e-01 1.687078e+01 > Electronic dipole moment: 24 6.778499e+00 -1.359654e-01 -2.718364e-03 6.779863e+00 1.722923e+01 -3.455896e-01 -6.909393e-03 1.723270e+01 > Electronic dipole moment: 25 6.481258e+00 7.323454e-01 9.793769e-03 6.522510e+00 1.647372e+01 1.861437e+00 2.489328e-02 1.657857e+01 > Electronic dipole moment: 26 6.607162e+00 -2.015082e-01 -4.941544e-02 6.610419e+00 1.679374e+01 -5.121829e-01 -1.256015e-01 1.680201e+01 > Electronic dipole moment: 27 6.706570e+00 -2.015298e-01 -1.590898e-02 6.709616e+00 1.704640e+01 -5.122376e-01 -4.043659e-02 1.705415e+01 > Electronic dipole moment: 28 6.733303e+00 -1.882548e-01 -2.344461e-03 6.735934e+00 1.711435e+01 -4.784960e-01 -5.959028e-03 1.712104e+01 > Electronic dipole moment: 29 6.774656e+00 -1.692944e-01 -4.621335e-03 6.776772e+00 1.721946e+01 -4.303037e-01 -1.174626e-02 1.722484e+01 > Electronic dipole moment: 30 6.783624e+00 -1.660406e-01 -2.320619e-03 6.785656e+00 1.724226e+01 -4.220331e-01 -5.898427e-03 1.724742e+01 > Electronic dipole moment: 31 5.815004e+00 -5.454800e-01 -1.250701e-01 5.841871e+00 1.478027e+01 -1.386472e+00 -3.178965e-01 1.484856e+01 > Electronic dipole moment: 32 6.166588e+00 -6.079222e-01 4.632032e-02 6.196654e+00 1.567391e+01 -1.545185e+00 1.177345e-01 1.575033e+01 > Electronic dipole moment: 33 5.985096e+00 7.775072e-01 8.724392e-03 6.035393e+00 1.521260e+01 1.976227e+00 2.217520e-02 1.534044e+01 > Electronic dipole moment: 34 5.432101e+00 -6.429294e-01 -1.395537e-01 5.471797e+00 1.380703e+01 -1.634164e+00 -3.547101e-01 1.390792e+01 > Electronic dipole moment: 35 5.433855e+00 -6.386460e-01 -1.444089e-01 5.473162e+00 1.381149e+01 -1.623276e+00 -3.670510e-01 1.391139e+01 > Electronic dipole moment: 36 5.848456e+00 -6.508258e-01 5.943355e-02 5.884857e+00 1.486529e+01 -1.654234e+00 1.510650e-01 1.495782e+01 > Electronic dipole moment: 37 5.851801e+00 -6.487890e-01 5.520344e-02 5.887916e+00 1.487380e+01 -1.649057e+00 1.403132e-01 1.496559e+01 > Electronic dipole moment: 38 5.689413e+00 8.692853e-01 2.028598e-02 5.755474e+00 1.446105e+01 2.209503e+00 5.156182e-02 1.462896e+01 > Electronic dipole moment: 39 5.692397e+00 8.746200e-01 1.569996e-02 5.759218e+00 1.446863e+01 2.223063e+00 3.990534e-02 1.463848e+01 > Electronic dipole moment: 40 6.130162e+00 -5.918446e-01 -1.297016e-01 6.160031e+00 1.558132e+01 -1.504319e+00 -3.296687e-01 1.565724e+01 > Electronic dipole moment: 41 6.462239e+00 -6.378515e-01 5.238661e-02 6.493853e+00 1.642538e+01 -1.621257e+00 1.331535e-01 1.650573e+01 > Electronic dipole moment: 42 6.318797e+00 7.591713e-01 1.029249e-02 6.364247e+00 1.606078e+01 1.929621e+00 2.616092e-02 1.617631e+01 > Electronic dipole moment: 43 7.491774e+00 -1.693254e-01 -2.980604e-03 7.493688e+00 1.904219e+01 -4.303822e-01 -7.575940e-03 1.904706e+01 > Electronic dipole moment: 44 7.524748e+00 -1.769979e-01 -4.406155e-04 7.526829e+00 1.912601e+01 -4.498839e-01 -1.119933e-03 1.913130e+01 > Electronic dipole moment: 45 7.524307e+00 -1.751498e-01 -1.269663e-03 7.526345e+00 1.912488e+01 -4.451865e-01 -3.227163e-03 1.913007e+01 > Electronic dipole moment: 46 5.389805e+00 -3.282426e-01 -9.629176e-02 5.400650e+00 1.369952e+01 -8.343097e-01 -2.447493e-01 1.372708e+01 > Electronic dipole moment: 47 5.782070e+00 -6.492215e-01 -1.434880e-01 5.820172e+00 1.469656e+01 -1.650157e+00 -3.647101e-01 1.479341e+01 > Electronic dipole moment: 48 6.197809e+00 -6.617661e-01 5.563440e-02 6.233286e+00 1.575326e+01 -1.682042e+00 1.414086e-01 1.584344e+01 > Electronic dipole moment: 49 6.040635e+00 8.581856e-01 1.578531e-02 6.101312e+00 1.535377e+01 2.181291e+00 4.012226e-02 1.550799e+01 < Transition dipole moment: 0 -> 1 -1.268436e-01 -1.770703e-01 -2.089537e-01 3.018358e-01 -3.224043e-01 -4.500678e-01 -5.311075e-01 7.671902e-01 < Transition dipole moment: 0 -> 2 1.418314e-01 2.858833e-01 1.255484e+00 1.295409e+00 3.604995e-01 7.266429e-01 3.191123e+00 3.292603e+00 < Transition dipole moment: 0 -> 3 1.616426e-01 1.308734e+00 -2.028941e-01 1.334196e+00 4.108545e-01 3.326470e+00 -5.157055e-01 3.391188e+00 < Transition dipole moment: 0 -> 4 5.694020e-04 -8.636656e-02 4.444237e-01 4.527383e-01 1.447276e-03 -2.195219e-01 1.129613e+00 1.150746e+00 < Transition dipole moment: 0 -> 5 -7.586120e-02 3.741484e-03 -2.119996e-01 2.251949e-01 -1.928200e-01 9.509905e-03 -5.388493e-01 5.723884e-01 < Transition dipole moment: 0 -> 6 1.681614e-02 -4.954648e-02 4.770524e-02 7.080555e-02 4.274236e-02 -1.259346e-01 1.212547e-01 1.799698e-01 < Transition dipole moment: 0 -> 7 -5.399124e-02 6.274193e-03 1.396042e-01 1.498124e-01 -1.372321e-01 1.594741e-02 3.548386e-01 3.807852e-01 < Transition dipole moment: 0 -> 8 1.519573e+00 -2.937438e-01 -1.756177e-01 1.557636e+00 3.862370e+00 -7.466224e-01 -4.463758e-01 3.959115e+00 < Transition dipole moment: 0 -> 9 -2.261422e-01 -1.392726e-01 -6.660269e-01 7.170279e-01 -5.747963e-01 -3.539958e-01 -1.692872e+00 1.822503e+00 < Transition dipole moment: 0 -> 10 -6.297624e-02 -2.706106e-01 1.031623e-02 2.780333e-01 -1.600697e-01 -6.878237e-01 2.622123e-02 7.066904e-01 < Transition dipole moment: 0 -> 11 1.501987e-01 5.495539e-01 -1.737381e-01 5.956123e-01 3.817671e-01 1.396827e+00 -4.415982e-01 1.513896e+00 < Transition dipole moment: 0 -> 12 -7.442487e-02 -6.847129e-02 -1.999836e-01 2.241001e-01 -1.891692e-01 -1.740367e-01 -5.083078e-01 5.696056e-01 < Transition dipole moment: 0 -> 13 -2.679114e-02 2.889520e-02 -1.152526e-01 1.218026e-01 -6.809630e-02 7.344429e-02 -2.929430e-01 3.095913e-01 < Transition dipole moment: 0 -> 14 1.016754e-02 9.399379e-03 4.673197e-03 1.461389e-02 2.584330e-02 2.389084e-02 1.187809e-02 3.714482e-02 < Transition dipole moment: 0 -> 15 -2.293436e-03 -2.255162e-03 1.234669e-02 1.275878e-02 -5.829333e-03 -5.732052e-03 3.138216e-02 3.242958e-02 < Transition dipole moment: 0 -> 16 6.706770e-02 -1.896358e-01 -5.639384e-01 5.987373e-01 1.704691e-01 -4.820061e-01 -1.433389e+00 1.521839e+00 < Transition dipole moment: 0 -> 17 -1.683567e-03 -6.323429e-01 1.926636e-01 6.610443e-01 -4.279200e-03 -1.607256e+00 4.897021e-01 1.680207e+00 < Transition dipole moment: 0 -> 18 2.456511e-02 1.119185e-01 9.636945e-02 1.497207e-01 6.243829e-02 2.844686e-01 2.449468e-01 3.805520e-01 < Transition dipole moment: 0 -> 19 8.590908e-02 7.616313e-02 -8.569673e-02 1.432659e-01 2.183592e-01 1.935874e-01 -2.178194e-01 3.641457e-01 < Transition dipole moment: 0 -> 20 -5.362966e-02 1.766733e-02 1.929644e-02 5.967099e-02 -1.363130e-01 4.490587e-02 4.904667e-02 1.516686e-01 < Transition dipole moment: 0 -> 21 3.926749e-01 7.608831e-02 8.989702e-02 4.099567e-01 9.980803e-01 1.933972e-01 2.284955e-01 1.042006e+00 < Transition dipole moment: 0 -> 22 -2.468667e-02 7.856932e-04 -1.249116e-02 2.767811e-02 -6.274726e-02 1.997033e-03 -3.174937e-02 7.035076e-02 < Transition dipole moment: 0 -> 23 -2.025652e-02 -1.148744e-02 -6.234495e-04 2.329542e-02 -5.148696e-02 -2.919816e-02 -1.584651e-03 5.921107e-02 < Transition dipole moment: 0 -> 24 -1.085194e-02 1.998189e-02 -5.380241e-02 5.841010e-02 -2.758289e-02 5.078891e-02 -1.367521e-01 1.484637e-01 < Transition dipole moment: 0 -> 25 -9.800688e-04 7.193696e-02 1.917226e-01 2.047765e-01 -2.491087e-03 1.828455e-01 4.873102e-01 5.204901e-01 < Transition dipole moment: 0 -> 26 1.533200e-02 -5.545850e-03 -1.174077e-01 1.185344e-01 3.897006e-02 -1.409615e-02 -2.984207e-01 3.012844e-01 < Transition dipole moment: 0 -> 27 -5.513432e-02 3.421325e-01 6.379719e-01 7.260183e-01 -1.401375e-01 8.696142e-01 1.621563e+00 1.845355e+00 < Transition dipole moment: 0 -> 28 -2.750107e-02 -5.509685e-02 2.190575e-01 2.275482e-01 -6.990075e-02 -1.400423e-01 5.567888e-01 5.783699e-01 < Transition dipole moment: 0 -> 29 -4.242735e-02 5.399895e-01 -2.510797e-01 5.970174e-01 -1.078396e-01 1.372517e+00 -6.381810e-01 1.517467e+00 < Transition dipole moment: 0 -> 30 1.386473e-01 1.509831e-01 1.691427e-01 2.657597e-01 3.524063e-01 3.837609e-01 4.299178e-01 6.754939e-01 < Transition dipole moment: 0 -> 31 4.937874e-02 5.248901e-02 1.420723e-01 1.593044e-01 1.255083e-01 1.334138e-01 3.611119e-01 4.049115e-01 < Transition dipole moment: 0 -> 32 6.578359e-03 -2.845433e-02 -7.762794e-02 8.293986e-02 1.672053e-02 -7.232370e-02 -1.973106e-01 2.108121e-01 < Transition dipole moment: 0 -> 33 -1.557419e-02 -2.881604e-01 1.314593e-01 3.171127e-01 -3.958564e-02 -7.324307e-01 3.341362e-01 8.060203e-01 < Transition dipole moment: 0 -> 34 2.224522e-02 3.195415e-01 -1.567640e-01 3.566182e-01 5.654171e-02 8.121936e-01 -3.984545e-01 9.064334e-01 < Transition dipole moment: 0 -> 35 -2.290343e-02 -1.075452e-01 -2.342177e-01 2.587440e-01 -5.821471e-02 -2.733527e-01 -5.953221e-01 6.576618e-01 < Transition dipole moment: 0 -> 36 -1.477015e-01 -6.216851e-03 1.281556e-04 1.478324e-01 -3.754199e-01 -1.580166e-02 3.257392e-04 3.757524e-01 < Transition dipole moment: 0 -> 37 3.638932e-02 3.620231e-03 7.957834e-03 3.742480e-02 9.249244e-02 9.201712e-03 2.022680e-02 9.512437e-02 < Transition dipole moment: 0 -> 38 1.317215e-01 1.067337e-02 -4.876611e-03 1.322432e-01 3.348029e-01 2.712901e-02 -1.239511e-02 3.361288e-01 < Transition dipole moment: 0 -> 39 1.039723e+00 -3.120096e-02 -2.153398e-02 1.040414e+00 2.642712e+00 -7.930496e-02 -5.473394e-02 2.644468e+00 < Transition dipole moment: 0 -> 40 1.423528e-01 1.158076e-03 9.226948e-03 1.426562e-01 3.618248e-01 2.943537e-03 2.345257e-02 3.625960e-01 < Transition dipole moment: 0 -> 41 1.555768e-01 -1.406144e-02 -3.321678e-03 1.562463e-01 3.954369e-01 -3.574062e-02 -8.442864e-03 3.971386e-01 < Transition dipole moment: 0 -> 42 5.786989e-03 1.159636e-03 -2.279322e-05 5.902077e-03 1.470906e-02 2.947500e-03 -5.793459e-05 1.500159e-02 < Transition dipole moment: 0 -> 43 1.037180e+00 -1.106833e-02 1.089173e-02 1.037296e+00 2.636249e+00 -2.813290e-02 2.768403e-02 2.636545e+00 < Transition dipole moment: 0 -> 44 -1.727292e-01 -1.000248e-01 -2.279591e-01 3.029945e-01 -4.390340e-01 -2.542377e-01 -5.794143e-01 7.701354e-01 < Transition dipole moment: 0 -> 45 -1.020672e-01 -1.979529e-01 8.377344e-02 2.379518e-01 -2.594290e-01 -5.031463e-01 2.129309e-01 6.048133e-01 < Transition dipole moment: 0 -> 46 6.643608e-02 1.287077e-03 7.756392e-03 6.689971e-02 1.688637e-01 3.271424e-03 1.971479e-02 1.700421e-01 < Transition dipole moment: 0 -> 47 -7.724708e-01 4.128707e-02 3.237701e-02 7.742506e-01 -1.963425e+00 1.049413e-01 8.229416e-02 1.967949e+00 < Transition dipole moment: 0 -> 48 7.824131e-02 -2.259016e-03 -2.423580e-02 8.194010e-02 1.988696e-01 -5.741848e-03 -6.160127e-02 2.082710e-01 < Transition dipole moment: 0 -> 49 -4.286098e-02 3.045249e-02 5.415262e-04 5.258052e-02 -1.089418e-01 7.740252e-02 1.376423e-03 1.336464e-01 > Transition dipole moment: 0 -> 1 -8.933939e-04 2.646535e-05 6.083995e-06 8.938065e-04 -2.270781e-03 6.726822e-05 1.546398e-05 2.271830e-03 > Transition dipole moment: 0 -> 2 -9.499108e-02 2.415396e-03 9.027258e-04 9.502607e-02 -2.414433e-01 6.139326e-03 2.294501e-03 2.415322e-01 > Transition dipole moment: 0 -> 3 -2.489877e-02 1.043487e-04 -3.968929e-03 2.521333e-02 -6.328638e-02 2.652280e-04 -1.008801e-02 6.408592e-02 > Transition dipole moment: 0 -> 4 -1.082199e+00 3.078480e-02 -7.121246e-04 1.082637e+00 -2.750675e+00 7.824718e-02 -1.810041e-03 2.751789e+00 > Transition dipole moment: 0 -> 5 1.259997e-01 -1.564217e-01 5.396282e-02 2.079800e-01 3.202594e-01 -3.975843e-01 1.371598e-01 5.286324e-01 > Transition dipole moment: 0 -> 6 8.431765e-02 -6.636196e-02 -1.444505e-01 1.799426e-01 2.143141e-01 -1.686753e-01 -3.671567e-01 4.573685e-01 > Transition dipole moment: 0 -> 7 -8.860663e-02 1.478271e-03 4.948610e-03 8.875702e-02 -2.252156e-01 3.757391e-03 1.257812e-02 2.255979e-01 > Transition dipole moment: 0 -> 8 -8.045472e-02 -7.939107e-04 -3.606858e-03 8.053944e-02 -2.044955e-01 -2.017920e-03 -9.167721e-03 2.047109e-01 > Transition dipole moment: 0 -> 9 2.040150e-02 -3.987741e-03 -3.704945e-04 2.079088e-02 5.185545e-02 -1.013583e-02 -9.417034e-04 5.284515e-02 > Transition dipole moment: 0 -> 10 2.591772e-03 -6.878429e-03 4.231950e-03 8.481714e-03 6.587628e-03 -1.748323e-02 1.075655e-02 2.155837e-02 > Transition dipole moment: 0 -> 11 5.963819e-04 -2.181975e-03 -8.052876e-03 8.364538e-03 1.515852e-03 -5.546028e-03 -2.046837e-02 2.126054e-02 > Transition dipole moment: 0 -> 12 -6.537278e-03 -6.612355e-03 -5.138085e-02 5.221543e-02 -1.661611e-02 -1.680693e-02 -1.305971e-01 1.327184e-01 > Transition dipole moment: 0 -> 13 1.360276e-01 6.592838e-01 -7.327165e-02 6.771465e-01 3.457477e-01 1.675733e+00 -1.862380e-01 1.721135e+00 > Transition dipole moment: 0 -> 14 1.044000e-02 2.101772e-02 -8.070599e-03 2.481678e-02 2.653585e-02 5.342173e-02 -2.051342e-02 6.307799e-02 > Transition dipole moment: 0 -> 15 -7.808292e-03 1.091204e-01 -9.068622e-03 1.097747e-01 -1.984670e-02 2.773565e-01 -2.305014e-02 2.790194e-01 > Transition dipole moment: 0 -> 16 8.038164e-02 -9.877389e-02 5.190742e-02 1.375204e-01 2.043098e-01 -2.510582e-01 1.319355e-01 3.495421e-01 > Transition dipole moment: 0 -> 17 -1.224867e-02 -7.393943e-03 3.720327e-02 3.985955e-02 -3.113303e-02 -1.879353e-02 9.456130e-02 1.013129e-01 > Transition dipole moment: 0 -> 18 -1.799598e-01 2.511207e-01 -5.568836e-02 3.139241e-01 -4.574124e-01 6.382852e-01 -1.415457e-01 7.979156e-01 > Transition dipole moment: 0 -> 19 -9.481850e-03 -1.469426e-02 7.908282e-02 8.099333e-02 -2.410046e-02 -3.734910e-02 2.010085e-01 2.058645e-01 > Transition dipole moment: 0 -> 20 -1.331416e-02 -2.730468e-02 2.873215e-02 4.181326e-02 -3.384123e-02 -6.940158e-02 7.302986e-02 1.062787e-01 > Transition dipole moment: 0 -> 21 -9.944088e-02 8.717608e-02 2.334072e-01 2.682668e-01 -2.527536e-01 2.215795e-01 5.932620e-01 6.818663e-01 > Transition dipole moment: 0 -> 22 4.455410e-01 -8.360079e-02 1.387605e-02 4.535288e-01 1.132452e+00 -2.124920e-01 3.526942e-02 1.152756e+00 > Transition dipole moment: 0 -> 23 -1.202977e-01 1.807330e-02 1.380156e-01 1.839741e-01 -3.057663e-01 4.593775e-02 3.508007e-01 4.676157e-01 > Transition dipole moment: 0 -> 24 1.541745e-03 -9.582628e-03 2.343860e-02 2.536872e-02 3.918727e-03 -2.435662e-02 5.957500e-02 6.448086e-02 > Transition dipole moment: 0 -> 25 3.776928e-02 -5.870308e-02 -9.462724e-03 7.044227e-02 9.599994e-02 -1.492084e-01 -2.405185e-02 1.790464e-01 > Transition dipole moment: 0 -> 26 3.422074e-01 -8.929539e-02 -2.186006e-02 3.543408e-01 8.698045e-01 -2.269663e-01 -5.556275e-02 9.006447e-01 > Transition dipole moment: 0 -> 27 4.943296e-02 1.829060e-02 3.482362e-03 5.282320e-02 1.256461e-01 4.649007e-02 8.851283e-03 1.342632e-01 > Transition dipole moment: 0 -> 28 1.314321e-02 -4.549752e-03 -8.394056e-02 8.508503e-02 3.340672e-02 -1.156432e-02 -2.133557e-01 2.162646e-01 > Transition dipole moment: 0 -> 29 3.628095e-02 4.293193e-03 -6.396088e-03 3.708974e-02 9.221698e-02 1.091221e-02 -1.625724e-02 9.427272e-02 > Transition dipole moment: 0 -> 30 4.450632e-04 -5.846185e-03 -2.240730e-02 2.316167e-02 1.131238e-03 -1.485952e-02 -5.695369e-02 5.887112e-02 > Transition dipole moment: 0 -> 31 3.479032e-01 5.058016e-04 4.694051e-03 3.479352e-01 8.842818e-01 1.285620e-03 1.193109e-02 8.843632e-01 > Transition dipole moment: 0 -> 32 -2.848046e-02 -1.118530e-04 8.222990e-02 8.702244e-02 -7.239011e-02 -2.843020e-04 2.090076e-01 2.211890e-01 > Transition dipole moment: 0 -> 33 9.199456e-02 -6.252954e-02 -6.176497e-03 1.114051e-01 2.338269e-01 -1.589343e-01 -1.569909e-02 2.831635e-01 > Transition dipole moment: 0 -> 34 1.380154e-02 3.524768e-03 1.219375e-01 1.227667e-01 3.508001e-02 8.959068e-03 3.099342e-01 3.120418e-01 > Transition dipole moment: 0 -> 35 2.686995e-02 3.760711e-02 5.533194e-03 4.655003e-02 6.829661e-02 9.558776e-02 1.406398e-02 1.183184e-01 > Transition dipole moment: 0 -> 36 7.229071e-02 2.997446e-02 -3.681706e-03 7.834520e-02 1.837447e-01 7.618750e-02 -9.357965e-03 1.991337e-01 > Transition dipole moment: 0 -> 37 -1.247467e-03 -3.381782e-03 1.618800e-02 1.658445e-02 -3.170746e-03 -8.595634e-03 4.114581e-02 4.215348e-02 > Transition dipole moment: 0 -> 38 5.961586e-03 -7.565217e-04 1.838067e-03 6.284212e-03 1.515284e-02 -1.922887e-03 4.671901e-03 1.597288e-02 > Transition dipole moment: 0 -> 39 -2.949387e-02 1.810252e-02 6.764123e-04 3.461282e-02 -7.496595e-02 4.601203e-02 1.719269e-03 8.797703e-02 > Transition dipole moment: 0 -> 40 -6.494530e-01 -6.009731e-02 6.097488e-03 6.522561e-01 -1.650745e+00 -1.527522e-01 1.549827e-02 1.657870e+00 > Transition dipole moment: 0 -> 41 7.985362e-02 7.585640e-04 -1.869411e-01 2.032834e-01 2.029677e-01 1.928078e-03 -4.751569e-01 5.166950e-01 > Transition dipole moment: 0 -> 42 -2.873652e-01 2.797611e-01 -5.523356e-04 4.010553e-01 -7.304097e-01 7.110819e-01 -1.403897e-03 1.019381e+00 > Transition dipole moment: 0 -> 43 3.922869e-01 -2.682148e-02 -1.135427e-02 3.933666e-01 9.970940e-01 -6.817341e-02 -2.885969e-02 9.998384e-01 > Transition dipole moment: 0 -> 44 -9.031122e-03 1.236228e-01 -8.776226e-02 1.518762e-01 -2.295483e-02 3.142180e-01 -2.230695e-01 3.860309e-01 > Transition dipole moment: 0 -> 45 -1.254857e-02 8.351016e-02 1.313583e-01 1.561615e-01 -3.189530e-02 2.122617e-01 3.338797e-01 3.969231e-01 > Transition dipole moment: 0 -> 46 2.535212e-02 4.278375e-02 5.042561e-01 5.067024e-01 6.443867e-02 1.087455e-01 1.281691e+00 1.287909e+00 > Transition dipole moment: 0 -> 47 -4.300534e-01 -4.881626e-02 -1.638321e-03 4.328182e-01 -1.093087e+00 -1.240786e-01 -4.164198e-03 1.100114e+00 > Transition dipole moment: 0 -> 48 4.533946e-02 1.146347e-03 -1.418609e-01 1.489345e-01 1.152414e-01 2.913723e-03 -3.605744e-01 3.785538e-01 > Transition dipole moment: 0 -> 49 -1.462255e-01 2.061792e-01 -5.719417e-03 2.528328e-01 -3.716681e-01 5.240553e-01 -1.453731e-02 6.426371e-01 < Core repulsion: 2.189056e+01 5.956771e+02 > Core repulsion: 2.187415e+01 5.952307e+02 < (inc. core rep.): -1.185551e+01 -3.226074e+02 > (inc. core rep.): 3.870692e+00 1.053277e+02 < Atom coordinates: 0 C 1.220527e-03 4.081728e-02 -2.928698e-03 6.458752e-04 2.159958e-02 -1.549800e-03 < Atom coordinates: 1 C 2.824093e+00 -2.532313e-02 8.507548e-04 1.494446e+00 -1.340042e-02 4.502001e-04 < Atom coordinates: 2 H -6.601836e-01 1.970417e+00 -1.038971e-03 -3.493541e-01 1.042700e+00 -5.497999e-04 < Atom coordinates: 3 H -6.943877e-01 -9.805797e-01 -1.741477e+00 -3.674541e-01 -5.189004e-01 -9.215498e-01 < Atom coordinates: 4 H -6.979782e-01 -9.811466e-01 1.700848e+00 -3.693541e-01 -5.192004e-01 9.000502e-01 < Atom coordinates: 5 H 3.497284e+00 8.987406e-01 -1.669540e+00 1.850683e+00 4.755930e-01 -8.834823e-01 < Atom coordinates: 6 H 3.426518e+00 9.899775e-01 1.768651e+00 1.813235e+00 5.238735e-01 9.359300e-01 < Atom coordinates: 7 H 3.516111e+00 -1.962481e+00 -2.928698e-03 1.860646e+00 -1.038500e+00 -1.549800e-03 > Atom coordinates: 0 C 1.726483e-03 3.828884e-02 1.023135e-03 9.136155e-04 2.026158e-02 5.414196e-04 > Atom coordinates: 1 C 2.824599e+00 -2.785157e-02 4.802587e-03 1.494714e+00 -1.473842e-02 2.541420e-03 > Atom coordinates: 2 H -6.596777e-01 1.967888e+00 2.912861e-03 -3.490864e-01 1.041362e+00 1.541420e-03 > Atom coordinates: 3 H -6.938817e-01 -9.831081e-01 -1.737525e+00 -3.671864e-01 -5.202384e-01 -9.194586e-01 > Atom coordinates: 4 H -7.160905e-01 -9.951642e-01 1.622340e+00 -3.789388e-01 -5.266182e-01 8.585053e-01 > Atom coordinates: 5 H 3.501310e+00 9.831519e-01 -1.701053e+00 1.852814e+00 5.202616e-01 -9.001586e-01 > Atom coordinates: 6 H 3.427024e+00 9.874491e-01 1.772603e+00 1.813503e+00 5.225355e-01 9.380212e-01 > Atom coordinates: 7 H 3.516617e+00 -1.965010e+00 1.023135e-03 1.860914e+00 -1.039838e+00 5.414196e-04 < Energy of MO: 0 occ -1.264435e+00 -3.440730e+01 < Energy of MO: 1 occ -8.250172e-01 -2.245004e+01 < Energy of MO: 2 occ -5.657434e-01 -1.539478e+01 < Energy of MO: 3 occ -5.625170e-01 -1.530699e+01 < Energy of MO: 4 occ -4.987124e-01 -1.357076e+01 < Energy of MO: 5 occ -4.406816e-01 -1.199165e+01 < Energy of MO: 6 occ -4.360333e-01 -1.186517e+01 < Energy of MO: 7 unocc 1.408917e-01 3.833890e+00 < Energy of MO: 8 unocc 1.455217e-01 3.959878e+00 < Energy of MO: 9 unocc 1.497083e-01 4.073804e+00 < Energy of MO: 10 unocc 1.548388e-01 4.213413e+00 < Energy of MO: 11 unocc 1.723755e-01 4.690614e+00 < Energy of MO: 12 unocc 1.801692e-01 4.902693e+00 < Energy of MO: 13 unocc 1.831651e-01 4.984216e+00 > Energy of MO: 0 occ -3.496415e+00 -9.514305e+01 > Energy of MO: 1 occ -3.052460e+00 -8.306234e+01 > Energy of MO: 2 occ -2.773687e+00 -7.547646e+01 > Energy of MO: 3 occ -2.772786e+00 -7.545194e+01 > Energy of MO: 4 occ -2.675349e+00 -7.280052e+01 > Energy of MO: 5 occ -2.619952e+00 -7.129309e+01 > Energy of MO: 6 occ -2.554245e+00 -6.950510e+01 > Energy of MO: 7 unocc -2.493923e+00 -6.786364e+01 > Energy of MO: 8 unocc -2.471759e+00 -6.726052e+01 > Energy of MO: 9 unocc -2.469238e+00 -6.719193e+01 > Energy of MO: 10 unocc -2.403915e+00 -6.541438e+01 > Energy of MO: 11 unocc -2.066936e+00 -5.624463e+01 > Energy of MO: 12 unocc -2.005169e+00 -5.456386e+01 > Energy of MO: 13 unocc -2.003906e+00 -5.452950e+01 < Electronic energy(SCF): -1.212223e+01 -3.298654e+02 > Electronic energy(SCF): 4.041563e+00 1.099774e+02 < Core repulsion energy: 2.180795e+01 5.934291e+02 > Core repulsion energy: 2.190796e+01 5.961506e+02 < Total Dipole moment(SCF): -1.523547e-01 -5.144138e-02 9.739598e-02 1.880004e-01 -3.872472e-01 -1.307510e-01 2.475559e-01 4.778495e-01 > Total Dipole moment(SCF): 6.746283e+00 -1.613276e-01 -1.333200e-02 6.748225e+00 1.714734e+01 -4.100538e-01 -3.388656e-02 1.715228e+01 < Electronic Dipole moment(SCF): -8.027512e-02 3.049770e-02 1.922056e-02 8.799793e-02 -2.040390e-01 7.751744e-02 4.885381e-02 2.236685e-01 > Electronic Dipole moment(SCF): 6.756124e+00 -1.421992e-01 4.207824e-02 6.757752e+00 1.717236e+01 -3.614343e-01 1.069522e-01 1.717649e+01 < Core Dipole moment: -7.207960e-02 -8.193908e-02 7.817542e-02 1.342419e-01 -1.832081e-01 -2.082684e-01 1.987021e-01 3.412088e-01 > Core Dipole moment: -9.840996e-03 -1.912840e-02 -5.541024e-02 5.943934e-02 -2.501332e-02 -4.861954e-02 -1.408388e-01 1.510798e-01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.192899e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.145080e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 4.153750e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 3.645423e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 3.813919e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 3.797214e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 3.963290e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 4.006200e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -7.419312e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.545003e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Excitation energies: 1 2.679453e-01 7.291222e+00 -5.183805e-01 (5 -> 9) < Excitation energies: 2 2.840052e-01 7.728237e+00 6.478042e-01 (6 -> 7) < Excitation energies: 3 2.878523e-01 7.832923e+00 -5.889137e-01 (5 -> 8) < Excitation energies: 4 2.926462e-01 7.963373e+00 5.779388e-01 (6 -> 10) < Excitation energies: 5 2.953441e-01 8.036787e+00 -5.083540e-01 (6 -> 10) < Excitation energies: 6 3.002572e-01 8.170479e+00 6.230590e-01 (5 -> 13) < Excitation energies: 7 3.209219e-01 8.732799e+00 6.257397e-01 (6 -> 9) < Excitation energies: 8 3.245040e-01 8.830273e+00 -6.223919e-01 (4 -> 8) < Excitation energies: 9 3.351484e-01 9.119926e+00 7.604012e-01 (6 -> 11) < Excitation energies: 10 3.378138e-01 9.192455e+00 7.857742e-01 (5 -> 11) < Excitation energies: 11 3.393239e-01 9.233548e+00 3.963952e-01 (6 -> 8) < Excitation energies: 12 3.446998e-01 9.379833e+00 -6.112403e-01 (6 -> 9) < Excitation energies: 13 3.486643e-01 9.487715e+00 6.566886e-01 (5 -> 12) < Excitation energies: 14 3.590080e-01 9.769183e+00 -4.946429e-01 (5 -> 13) < Excitation energies: 15 3.619976e-01 9.850535e+00 5.832837e-01 (6 -> 13) < Excitation energies: 16 3.857088e-01 1.049575e+01 6.945973e-01 (4 -> 7) < Excitation energies: 17 3.920095e-01 1.066721e+01 8.178680e-01 (4 -> 9) < Excitation energies: 18 3.989230e-01 1.085534e+01 8.789303e-01 (4 -> 10) < Excitation energies: 19 4.018701e-01 1.093553e+01 6.903281e-01 (4 -> 12) < Excitation energies: 20 4.041128e-01 1.099656e+01 9.012743e-01 (4 -> 13) < Excitation energies: 21 4.121987e-01 1.121659e+01 6.293964e-01 (4 -> 11) < Excitation energies: 22 4.341647e-01 1.181432e+01 -5.386398e-01 (3 -> 8) < Excitation energies: 23 4.371551e-01 1.189569e+01 -5.423454e-01 (2 -> 8) < Excitation energies: 24 4.618154e-01 1.256674e+01 6.249650e-01 (3 -> 7) < Excitation energies: 25 4.660474e-01 1.268190e+01 6.200163e-01 (2 -> 7) < Excitation energies: 26 4.681199e-01 1.273829e+01 6.933858e-01 (3 -> 9) < Excitation energies: 27 4.717236e-01 1.283636e+01 7.521403e-01 (2 -> 9) < Excitation energies: 28 4.763379e-01 1.296192e+01 7.427254e-01 (3 -> 10) < Excitation energies: 29 4.791149e-01 1.303749e+01 6.724374e-01 (2 -> 10) < Excitation energies: 30 4.851090e-01 1.320059e+01 5.529792e-01 (3 -> 11) < Excitation energies: 31 4.887675e-01 1.330015e+01 -6.534045e-01 (2 -> 11) < Excitation energies: 32 4.898175e-01 1.332872e+01 5.110894e-01 (3 -> 12) < Excitation energies: 33 4.951530e-01 1.347391e+01 5.961980e-01 (2 -> 12) < Excitation energies: 34 5.019143e-01 1.365789e+01 7.898247e-01 (2 -> 13) < Excitation energies: 35 5.039944e-01 1.371450e+01 7.012336e-01 (3 -> 13) < Excitation energies: 36 7.060449e-01 1.921261e+01 7.578122e-01 (1 -> 7) < Excitation energies: 37 7.104889e-01 1.933354e+01 7.424601e-01 (1 -> 8) < Excitation energies: 38 7.135410e-01 1.941659e+01 8.901107e-01 (1 -> 9) < Excitation energies: 39 7.242887e-01 1.970906e+01 9.357851e-01 (1 -> 10) < Excitation energies: 40 7.412680e-01 2.017109e+01 7.965704e-01 (1 -> 11) < Excitation energies: 41 7.444724e-01 2.025829e+01 9.741884e-01 (1 -> 13) < Excitation energies: 42 7.457070e-01 2.029188e+01 8.026478e-01 (1 -> 12) < Excitation energies: 43 1.104698e+00 3.006061e+01 -5.433329e-01 (0 -> 8) < Excitation energies: 44 1.144800e+00 3.115184e+01 7.177362e-01 (0 -> 7) < Excitation energies: 45 1.148402e+00 3.124985e+01 8.488374e-01 (0 -> 9) < Excitation energies: 46 1.158682e+00 3.152959e+01 9.402604e-01 (0 -> 10) < Excitation energies: 47 1.166934e+00 3.175414e+01 8.349344e-01 (0 -> 11) < Excitation energies: 48 1.174399e+00 3.195727e+01 9.740441e-01 (0 -> 12) < Excitation energies: 49 1.177925e+00 3.205323e+01 9.862241e-01 (0 -> 13) > Excitation energies: 1 -4.697280e-02 -1.278205e+00 1.063331e-02 (6 -> 7) > Excitation energies: 2 -2.984853e-02 -8.122262e-01 7.597232e-02 (6 -> 7) > Excitation energies: 3 -2.064649e-02 -5.618241e-01 2.537368e-02 (6 -> 9) > Excitation energies: 4 2.216775e-02 6.032201e-01 9.729475e-01 (6 -> 7) > Excitation energies: 5 4.108080e-02 1.117874e+00 9.824163e-01 (6 -> 8) > Excitation energies: 6 4.482766e-02 1.219833e+00 9.822647e-01 (6 -> 9) > Excitation energies: 7 8.260119e-02 2.247711e+00 5.058618e-02 (6 -> 7) > Excitation energies: 8 8.686039e-02 2.363610e+00 6.088797e-02 (6 -> 7) > Excitation energies: 9 1.503316e-01 4.090763e+00 8.452224e-02 (6 -> 11) > Excitation energies: 10 1.879358e-01 5.114034e+00 4.809001e-02 (6 -> 8) > Excitation energies: 11 1.908761e-01 5.194043e+00 4.672251e-02 (6 -> 9) > Excitation energies: 12 2.055425e-01 5.593141e+00 1.787039e-01 (6 -> 10) > Excitation energies: 13 2.558484e-01 6.962046e+00 8.951298e-01 (5 -> 11) > Excitation energies: 14 2.757307e-01 7.503074e+00 4.660411e-02 (5 -> 11) > Excitation energies: 15 2.773870e-01 7.548144e+00 1.016589e-01 (5 -> 11) > Excitation energies: 16 2.976686e-01 8.100041e+00 -6.307480e-01 (5 -> 13) > Excitation energies: 17 2.998031e-01 8.158122e+00 1.058212e-01 (6 -> 11) > Excitation energies: 18 3.001686e-01 8.168069e+00 3.835472e-02 (5 -> 13) > Excitation energies: 19 3.023776e-01 8.228180e+00 -5.355593e-02 (5 -> 13) > Excitation energies: 20 3.027160e-01 8.237387e+00 6.298682e-02 (6 -> 11) > Excitation energies: 21 3.055626e-01 8.314849e+00 8.491818e-01 (5 -> 12) > Excitation energies: 22 3.397064e-01 9.243954e+00 5.452249e-01 (6 -> 11) > Excitation energies: 23 3.471497e-01 9.446500e+00 8.997427e-01 (6 -> 12) > Excitation energies: 24 3.499678e-01 9.523185e+00 8.527319e-01 (6 -> 13) > Excitation energies: 25 3.664517e-01 9.971738e+00 9.862308e-01 (3 -> 10) > Excitation energies: 26 4.111237e-01 1.118733e+01 5.799413e-01 (6 -> 11) > Excitation energies: 27 4.894827e-01 1.331961e+01 -2.634113e-01 (4 -> 11) > Excitation energies: 28 5.355128e-01 1.457216e+01 1.474409e-01 (4 -> 12) > Excitation energies: 29 5.461312e-01 1.486110e+01 6.866985e-02 (4 -> 11) > Excitation energies: 30 5.508503e-01 1.498952e+01 1.229018e-01 (4 -> 11) > Excitation energies: 31 5.598933e-01 1.523559e+01 9.184443e-01 (4 -> 11) > Excitation energies: 32 5.891248e-01 1.603103e+01 6.876712e-01 (4 -> 13) > Excitation energies: 33 5.937913e-01 1.615801e+01 6.756946e-01 (4 -> 12) > Excitation energies: 34 6.989042e-01 1.901830e+01 9.975401e-01 (2 -> 11) > Excitation energies: 35 7.033756e-01 1.913998e+01 9.945602e-01 (3 -> 11) > Excitation energies: 36 7.614303e-01 2.071974e+01 8.520037e-01 (2 -> 13) > Excitation energies: 37 7.624051e-01 2.074627e+01 8.489666e-01 (2 -> 12) > Excitation energies: 38 7.648975e-01 2.081409e+01 9.917170e-01 (3 -> 12) > Excitation energies: 39 7.664709e-01 2.085690e+01 9.925224e-01 (3 -> 13) > Excitation energies: 40 8.712385e-01 2.370779e+01 9.295492e-01 (1 -> 11) > Excitation energies: 41 8.961636e-01 2.438605e+01 7.197024e-01 (1 -> 12) > Excitation energies: 42 9.011273e-01 2.452112e+01 6.971535e-01 (1 -> 13) > Excitation energies: 43 9.752678e-01 2.653860e+01 9.750739e-01 (0 -> 7) > Excitation energies: 44 1.006755e+00 2.739542e+01 9.957819e-01 (0 -> 8) > Excitation energies: 45 1.009673e+00 2.747481e+01 9.948638e-01 (0 -> 9) > Excitation energies: 46 1.046785e+00 2.848470e+01 9.846047e-01 (0 -> 10) > Excitation energies: 47 1.382052e+00 3.760785e+01 9.853382e-01 (0 -> 11) > Excitation energies: 48 1.431225e+00 3.894594e+01 8.266816e-01 (0 -> 12) > Excitation energies: 49 1.432879e+00 3.899094e+01 8.259568e-01 (0 -> 13) < Total dipole moment: 0 -1.523547e-01 -5.144138e-02 9.739598e-02 1.880004e-01 -3.872472e-01 -1.307510e-01 2.475559e-01 4.778495e-01 < Total dipole moment: 1 -1.685636e-01 -8.317422e-02 1.423757e-01 2.358018e-01 -4.284460e-01 -2.114078e-01 3.618830e-01 5.993484e-01 < Total dipole moment: 2 -1.996259e-01 -7.683645e-02 2.165865e-01 3.044077e-01 -5.073986e-01 -1.952988e-01 5.505081e-01 7.737274e-01 < Total dipole moment: 3 -2.200112e-01 -8.474080e-02 1.340618e-01 2.712167e-01 -5.592129e-01 -2.153897e-01 3.407511e-01 6.893643e-01 < Total dipole moment: 4 2.175438e-02 6.189931e-02 -3.150896e-02 7.278456e-02 5.529413e-02 1.573324e-01 -8.008781e-02 1.849999e-01 < Total dipole moment: 5 -1.633123e-02 4.944449e-02 -2.033874e-02 5.590287e-02 -4.150985e-02 1.256754e-01 -5.169593e-02 1.420910e-01 < Total dipole moment: 6 -1.562404e-01 -6.778034e-03 5.306076e-02 1.651437e-01 -3.971236e-01 -1.722805e-02 1.348670e-01 4.197536e-01 < Total dipole moment: 7 -1.308551e-01 -7.501490e-02 1.140759e-01 1.891127e-01 -3.326005e-01 -1.906689e-01 2.899521e-01 4.806765e-01 < Total dipole moment: 8 -2.318719e-01 -1.127252e-01 1.510690e-01 2.988200e-01 -5.893597e-01 -2.865190e-01 3.839793e-01 7.595249e-01 < Total dipole moment: 9 -9.117582e-04 -1.579594e-02 8.856654e-02 8.996875e-02 -2.317459e-03 -4.014930e-02 2.251137e-01 2.286778e-01 < Total dipole moment: 10 -1.533999e-01 -5.596764e-02 1.232276e-01 2.045701e-01 -3.899037e-01 -1.422556e-01 3.132133e-01 5.199655e-01 < Total dipole moment: 11 -1.590264e-01 -7.170943e-02 1.289767e-01 2.169485e-01 -4.042049e-01 -1.822672e-01 3.278262e-01 5.514281e-01 < Total dipole moment: 12 -5.234321e-02 -5.954047e-02 8.449121e-02 1.158604e-01 -1.330432e-01 -1.513368e-01 2.147553e-01 2.944879e-01 < Total dipole moment: 13 -3.375284e-04 -2.940359e-03 1.931310e-02 1.953856e-02 -8.579118e-04 -7.473648e-03 4.908901e-02 4.966208e-02 < Total dipole moment: 14 6.011464e-03 4.068523e-02 -1.182278e-02 4.279257e-02 1.527962e-02 1.034116e-01 -3.005053e-02 1.087679e-01 < Total dipole moment: 15 5.124828e-02 2.954745e-02 -8.765807e-03 5.980198e-02 1.302602e-01 7.510215e-02 -2.228046e-02 1.520015e-01 < Total dipole moment: 16 -3.313950e-01 -1.352556e-01 2.302446e-01 4.255929e-01 -8.423222e-01 -3.437856e-01 5.852236e-01 1.081750e+00 < Total dipole moment: 17 -1.530839e-01 -1.428968e-01 8.445808e-02 2.258037e-01 -3.891004e-01 -3.632075e-01 2.146711e-01 5.739360e-01 < Total dipole moment: 18 -5.323049e-02 6.565717e-02 -8.163218e-02 1.175081e-01 -1.352984e-01 1.668839e-01 -2.074884e-01 2.986759e-01 < Total dipole moment: 19 -2.984163e-02 -5.057192e-02 2.975777e-02 6.582984e-02 -7.584988e-02 -1.285410e-01 7.563673e-02 1.673228e-01 < Total dipole moment: 20 -1.328161e-01 -1.902996e-02 3.845884e-02 1.395756e-01 -3.375849e-01 -4.836935e-02 9.775265e-02 3.547658e-01 < Total dipole moment: 21 -6.504769e-02 -5.705743e-02 5.419709e-02 1.020984e-01 -1.653348e-01 -1.450256e-01 1.377553e-01 2.595082e-01 < Total dipole moment: 22 -4.172889e-01 -1.258143e-01 1.898141e-01 4.753826e-01 -1.060643e+00 -3.197882e-01 4.824595e-01 1.208302e+00 < Total dipole moment: 23 -2.293249e-01 -8.818801e-02 1.807400e-01 3.050147e-01 -5.828859e-01 -2.241516e-01 4.593954e-01 7.752703e-01 < Total dipole moment: 24 -4.420575e-01 -1.312827e-01 2.367791e-01 5.183766e-01 -1.123598e+00 -3.336874e-01 6.018325e-01 1.317582e+00 < Total dipole moment: 25 -3.487426e-01 -1.161681e-01 2.287315e-01 4.329371e-01 -8.864154e-01 -2.952698e-01 5.813776e-01 1.100417e+00 < Total dipole moment: 26 -3.419371e-01 -1.275857e-01 1.423736e-01 3.917516e-01 -8.691177e-01 -3.242906e-01 3.618776e-01 9.957336e-01 < Total dipole moment: 27 -2.340783e-01 -1.285353e-01 1.498363e-01 3.062105e-01 -5.949679e-01 -3.267041e-01 3.808458e-01 7.783097e-01 < Total dipole moment: 28 -1.987856e-01 3.415525e-02 -2.055370e-02 2.027431e-01 -5.052627e-01 8.681400e-02 -5.224231e-02 5.153216e-01 < Total dipole moment: 29 -1.371494e-01 3.164954e-02 2.641859e-03 1.407787e-01 -3.485991e-01 8.044513e-02 6.714937e-03 3.578238e-01 < Total dipole moment: 30 -2.407507e-01 -3.376581e-02 9.170456e-02 2.598284e-01 -6.119275e-01 -8.582414e-02 2.330898e-01 6.604179e-01 < Total dipole moment: 31 -2.108872e-01 -5.395676e-02 1.355740e-01 2.564470e-01 -5.360220e-01 -1.371444e-01 3.445947e-01 6.518234e-01 < Total dipole moment: 32 -1.902493e-01 -4.909859e-02 9.323600e-02 2.174820e-01 -4.835657e-01 -1.247962e-01 2.369823e-01 5.527843e-01 < Total dipole moment: 33 -1.474472e-01 -3.904928e-02 4.339326e-02 1.585828e-01 -3.747735e-01 -9.925340e-02 1.102947e-01 4.030773e-01 < Total dipole moment: 34 -1.424858e-01 -7.238213e-03 5.454635e-02 1.527412e-01 -3.621627e-01 -1.839771e-02 1.386430e-01 3.882296e-01 < Total dipole moment: 35 -1.885237e-01 -2.228605e-02 5.320132e-02 1.971503e-01 -4.791795e-01 -5.664549e-02 1.352243e-01 5.011061e-01 < Total dipole moment: 36 -3.260145e-01 -1.724600e-01 3.620909e-01 5.168537e-01 -8.286465e-01 -4.383497e-01 9.203436e-01 1.313711e+00 < Total dipole moment: 37 -2.042966e-01 -1.124644e-01 2.697827e-01 3.566063e-01 -5.192703e-01 -2.858561e-01 6.857194e-01 9.064030e-01 < Total dipole moment: 38 -4.413820e-02 -1.482133e-01 1.476926e-01 2.138421e-01 -1.121881e-01 -3.767207e-01 3.753972e-01 5.435326e-01 < Total dipole moment: 39 2.027141e-03 6.712266e-02 7.122322e-03 6.752991e-02 5.152480e-03 1.706088e-01 1.810314e-02 1.716439e-01 < Total dipole moment: 40 9.010977e-03 -6.179943e-02 1.611294e-01 1.728093e-01 2.290362e-02 -1.570785e-01 4.095501e-01 4.392375e-01 < Total dipole moment: 41 -8.227453e-02 -2.457789e-02 1.438550e-01 1.675334e-01 -2.091210e-01 -6.247077e-02 3.656431e-01 4.258275e-01 < Total dipole moment: 42 7.763002e-02 -4.962229e-02 1.027857e-01 1.380351e-01 1.973159e-01 -1.261273e-01 2.612551e-01 3.508502e-01 < Total dipole moment: 43 -3.908821e-01 -1.473686e-01 2.318848e-01 4.777833e-01 -9.935234e-01 -3.745736e-01 5.893925e-01 1.214404e+00 < Total dipole moment: 44 -5.486515e-01 -1.785480e-01 3.344678e-01 6.669082e-01 -1.394533e+00 -4.538238e-01 8.501324e-01 1.695112e+00 < Total dipole moment: 45 -3.294944e-01 -1.777694e-01 1.593980e-01 4.069106e-01 -8.374915e-01 -4.518447e-01 4.051494e-01 1.034264e+00 < Total dipole moment: 46 -2.467120e-01 3.523412e-02 -6.347466e-04 2.492161e-01 -6.270794e-01 8.955621e-02 -1.613365e-03 6.334442e-01 < Total dipole moment: 47 -3.530622e-01 -1.237087e-01 2.295189e-01 4.389028e-01 -8.973949e-01 -3.144362e-01 5.833790e-01 1.115580e+00 < Total dipole moment: 48 -1.166210e-01 -7.355036e-02 4.808535e-02 1.460216e-01 -2.964211e-01 -1.869464e-01 1.222208e-01 3.711501e-01 < Total dipole moment: 49 -3.327584e-01 -5.302611e-02 1.361253e-01 3.634144e-01 -8.457877e-01 -1.347789e-01 3.459960e-01 9.237075e-01 > Total dipole moment: 0 6.746283e+00 -1.613276e-01 -1.333200e-02 6.748225e+00 1.714734e+01 -4.100538e-01 -3.388656e-02 1.715228e+01 > Total dipole moment: 1 6.746415e+00 -1.613300e-01 -1.333026e-02 6.748357e+00 1.714768e+01 -4.100600e-01 -3.388214e-02 1.715262e+01 > Total dipole moment: 2 6.753006e+00 -1.614508e-01 -1.324303e-02 6.754948e+00 1.716443e+01 -4.103671e-01 -3.366042e-02 1.716937e+01 > Total dipole moment: 3 6.748135e+00 -1.613788e-01 -1.329028e-02 6.750078e+00 1.715205e+01 -4.101841e-01 -3.378053e-02 1.715699e+01 > Total dipole moment: 4 7.847856e+00 -1.816062e-01 1.272729e-03 7.849957e+00 1.994726e+01 -4.615969e-01 3.234954e-03 1.995261e+01 > Total dipole moment: 5 7.917371e+00 -2.110766e-01 2.245174e-02 7.920216e+00 2.012395e+01 -5.365032e-01 5.706663e-02 2.013118e+01 > Total dipole moment: 6 7.901075e+00 -1.946786e-01 1.784687e-02 7.903493e+00 2.008253e+01 -4.948237e-01 4.536223e-02 2.008868e+01 > Total dipole moment: 7 6.749695e+00 -1.614991e-01 -1.334684e-02 6.751640e+00 1.715602e+01 -4.104898e-01 -3.392428e-02 1.716096e+01 > Total dipole moment: 8 6.755073e+00 -1.615940e-01 -1.343379e-02 6.757019e+00 1.716969e+01 -4.107311e-01 -3.414529e-02 1.717463e+01 > Total dipole moment: 9 6.742347e+00 -1.636123e-01 -1.484602e-02 6.744348e+00 1.713734e+01 -4.158610e-01 -3.773483e-02 1.714243e+01 > Total dipole moment: 10 6.749137e+00 -1.614417e-01 -1.325190e-02 6.751081e+00 1.715460e+01 -4.103439e-01 -3.368299e-02 1.715954e+01 > Total dipole moment: 11 6.748913e+00 -1.613584e-01 -1.327042e-02 6.750854e+00 1.715403e+01 -4.101322e-01 -3.373004e-02 1.715896e+01 > Total dipole moment: 12 6.713327e+00 -1.676168e-01 -1.073344e-02 6.715428e+00 1.706358e+01 -4.260395e-01 -2.728169e-02 1.706892e+01 > Total dipole moment: 13 6.653101e+00 -4.161442e-01 -2.038041e-01 6.669217e+00 1.691050e+01 -1.057733e+00 -5.180184e-01 1.695146e+01 > Total dipole moment: 14 6.746956e+00 -1.609735e-01 -1.400694e-02 6.748890e+00 1.714905e+01 -4.091539e-01 -3.560209e-02 1.715397e+01 > Total dipole moment: 15 6.749810e+00 -1.603826e-01 -1.662316e-02 6.751735e+00 1.715631e+01 -4.076521e-01 -4.225186e-02 1.716120e+01 > Total dipole moment: 16 6.667671e+00 7.286591e-02 -1.307482e-01 6.669351e+00 1.694753e+01 1.852067e-01 -3.323289e-01 1.695180e+01 > Total dipole moment: 17 6.746203e+00 -1.688380e-01 -1.288460e-02 6.748328e+00 1.714714e+01 -4.291435e-01 -3.274940e-02 1.715254e+01 > Total dipole moment: 18 6.746035e+00 -1.607955e-01 -1.377887e-02 6.747965e+00 1.714671e+01 -4.087016e-01 -3.502241e-02 1.715162e+01 > Total dipole moment: 19 6.748416e+00 -1.602904e-01 -1.423628e-02 6.750334e+00 1.715277e+01 -4.074178e-01 -3.618503e-02 1.715764e+01 > Total dipole moment: 20 6.744433e+00 -1.636550e-01 -1.362205e-02 6.746432e+00 1.714264e+01 -4.159695e-01 -3.462379e-02 1.714772e+01 > Total dipole moment: 21 6.893628e+00 -4.737484e-01 1.807975e-01 6.912252e+00 1.752186e+01 -1.204149e+00 4.595414e-01 1.756920e+01 > Total dipole moment: 22 6.588523e+00 -2.050850e-01 -7.926614e-02 6.592190e+00 1.674636e+01 -5.212742e-01 -2.014745e-01 1.675568e+01 > Total dipole moment: 23 6.565297e+00 -5.927462e-01 2.553792e-01 6.596946e+00 1.668732e+01 -1.506611e+00 6.491092e-01 1.676777e+01 > Total dipole moment: 24 6.522746e+00 5.184391e-01 -1.389205e-01 6.544791e+00 1.657917e+01 1.317741e+00 -3.531007e-01 1.663520e+01 > Total dipole moment: 25 5.025446e+00 -2.786354e-01 8.495104e-03 5.033172e+00 1.277341e+01 -7.082208e-01 2.159241e-02 1.279305e+01 > Total dipole moment: 26 6.571558e+00 -2.162917e-01 -9.695477e-02 6.575832e+00 1.670324e+01 -5.497588e-01 -2.464345e-01 1.671410e+01 > Total dipole moment: 27 6.664469e+00 -1.884986e-01 -3.384894e-02 6.667220e+00 1.693939e+01 -4.791157e-01 -8.603545e-02 1.694639e+01 > Total dipole moment: 28 6.690301e+00 -1.782816e-01 -3.426704e-03 6.692677e+00 1.700505e+01 -4.531468e-01 -8.709814e-03 1.701109e+01 > Total dipole moment: 29 6.740825e+00 -1.630735e-01 -1.437774e-02 6.742813e+00 1.713347e+01 -4.144915e-01 -3.654457e-02 1.713852e+01 > Total dipole moment: 30 6.722695e+00 -1.685660e-01 -1.558874e-02 6.724826e+00 1.708739e+01 -4.284522e-01 -3.962262e-02 1.709281e+01 > Total dipole moment: 31 5.753781e+00 -4.368307e-01 -2.097951e-01 5.774152e+00 1.462466e+01 -1.110313e+00 -5.332460e-01 1.467643e+01 > Total dipole moment: 32 6.027821e+00 6.573362e-02 2.255594e-02 6.028221e+00 1.532120e+01 1.670782e-01 5.733150e-02 1.532221e+01 > Total dipole moment: 33 6.039352e+00 -6.795832e-02 5.867569e-02 6.040019e+00 1.535050e+01 -1.727328e-01 1.491388e-01 1.535220e+01 > Total dipole moment: 34 5.404538e+00 -5.050404e-01 -2.381525e-01 5.433306e+00 1.373697e+01 -1.283685e+00 -6.053233e-01 1.381009e+01 > Total dipole moment: 35 5.402617e+00 -4.990509e-01 -2.417843e-01 5.431002e+00 1.373209e+01 -1.268461e+00 -6.145545e-01 1.380423e+01 > Total dipole moment: 36 5.750647e+00 3.208137e-01 -4.755934e-02 5.759786e+00 1.461669e+01 8.154273e-01 -1.208838e-01 1.463992e+01 > Total dipole moment: 37 5.777371e+00 -2.792107e-01 1.499745e-01 5.786058e+00 1.468461e+01 -7.096831e-01 3.811973e-01 1.470669e+01 > Total dipole moment: 38 5.789030e+00 -6.262524e-01 2.641888e-01 5.828796e+00 1.471425e+01 -1.591775e+00 6.715011e-01 1.481532e+01 > Total dipole moment: 39 5.736370e+00 6.742354e-01 -1.653377e-01 5.778224e+00 1.458040e+01 1.713736e+00 -4.202465e-01 1.468678e+01 > Total dipole moment: 40 6.102141e+00 -4.696255e-01 -2.169769e-01 6.124031e+00 1.551010e+01 -1.193669e+00 -5.515004e-01 1.556574e+01 > Total dipole moment: 41 6.509888e+00 -4.132614e-01 1.357737e-01 6.524405e+00 1.654649e+01 -1.050406e+00 3.451025e-01 1.658339e+01 > Total dipole moment: 42 6.359414e+00 6.354357e-02 9.260218e-03 6.359738e+00 1.616402e+01 1.615117e-01 2.353713e-02 1.616485e+01 > Total dipole moment: 43 7.431211e+00 -1.677515e-01 -3.160510e-02 7.433171e+00 1.888826e+01 -4.263820e-01 -8.033216e-02 1.889324e+01 > Total dipole moment: 44 7.494649e+00 -1.869551e-01 -3.113113e-03 7.496981e+00 1.904950e+01 -4.751925e-01 -7.912745e-03 1.905543e+01 > Total dipole moment: 45 7.480111e+00 -1.694633e-01 -8.113876e-03 7.482034e+00 1.901255e+01 -4.307328e-01 -2.062342e-02 1.901744e+01 > Total dipole moment: 46 5.350187e+00 -2.947002e-01 9.206318e-03 5.358305e+00 1.359882e+01 -7.490533e-01 2.340013e-02 1.361946e+01 > Total dipole moment: 47 5.753856e+00 -5.115598e-01 -2.413530e-01 5.781591e+00 1.462484e+01 -1.300256e+00 -6.134583e-01 1.469534e+01 > Total dipole moment: 48 6.306640e+00 -4.963800e-01 1.839808e-01 6.328819e+00 1.602988e+01 -1.261672e+00 4.676327e-01 1.608626e+01 > Total dipole moment: 49 6.101760e+00 2.909301e-01 -4.445540e-02 6.108853e+00 1.550913e+01 7.394707e-01 -1.129944e-01 1.552716e+01 < Electronic dipole moment: 0 -8.027512e-02 3.049770e-02 1.922056e-02 8.799793e-02 -2.040390e-01 7.751744e-02 4.885381e-02 2.236685e-01 < Electronic dipole moment: 1 -9.648398e-02 -1.235141e-03 6.420029e-02 1.158981e-01 -2.452379e-01 -3.139416e-03 1.631809e-01 2.945836e-01 < Electronic dipole moment: 2 -1.275463e-01 5.102629e-03 1.384111e-01 1.882863e-01 -3.241905e-01 1.296959e-02 3.518060e-01 4.785761e-01 < Electronic dipole moment: 3 -1.479316e-01 -2.801719e-03 5.588637e-02 1.581610e-01 -3.760048e-01 -7.121261e-03 1.420490e-01 4.020053e-01 < Electronic dipole moment: 4 9.383398e-02 1.438384e-01 -1.096844e-01 2.037767e-01 2.385022e-01 3.656008e-01 -2.787899e-01 5.179489e-01 < Electronic dipole moment: 5 5.574837e-02 1.313836e-01 -9.851416e-02 1.734202e-01 1.416983e-01 3.339438e-01 -2.503981e-01 4.407903e-01 < Electronic dipole moment: 6 -8.416080e-02 7.516105e-02 -2.511466e-02 1.155983e-01 -2.139155e-01 1.910404e-01 -6.383511e-02 2.938217e-01 < Electronic dipole moment: 7 -5.877547e-02 6.924180e-03 3.590049e-02 6.921955e-02 -1.493924e-01 1.759951e-02 9.124996e-02 1.759386e-01 < Electronic dipole moment: 8 -1.597923e-01 -3.078614e-02 7.289363e-02 1.783111e-01 -4.061516e-01 -7.825059e-02 1.852772e-01 4.532216e-01 < Electronic dipole moment: 9 7.116784e-02 6.614313e-02 1.039113e-02 9.771260e-02 1.808906e-01 1.681191e-01 2.641161e-02 2.483607e-01 < Electronic dipole moment: 10 -8.132029e-02 2.597144e-02 4.505217e-02 9.652566e-02 -2.066956e-01 6.601284e-02 1.145112e-01 2.453438e-01 < Electronic dipole moment: 11 -8.694680e-02 1.022965e-02 5.080131e-02 1.012184e-01 -2.209968e-01 2.600118e-02 1.291241e-01 2.572716e-01 < Electronic dipole moment: 12 1.973639e-02 2.239861e-02 6.315789e-03 3.051413e-02 5.016492e-02 5.693160e-02 1.605314e-02 7.755920e-02 < Electronic dipole moment: 13 7.174207e-02 7.899872e-02 -5.886232e-02 1.218708e-01 1.823502e-01 2.007948e-01 -1.496131e-01 3.097648e-01 < Electronic dipole moment: 14 7.809106e-02 1.226243e-01 -8.999820e-02 1.709813e-01 1.984877e-01 3.116800e-01 -2.287527e-01 4.345913e-01 < Electronic dipole moment: 15 1.233279e-01 1.114865e-01 -8.694123e-02 1.876107e-01 3.134683e-01 2.833706e-01 -2.209826e-01 4.768590e-01 < Electronic dipole moment: 16 -2.593154e-01 -5.331656e-02 1.520692e-01 3.053067e-01 -6.591141e-01 -1.355172e-01 3.865215e-01 7.760124e-01 < Electronic dipole moment: 17 -8.100425e-02 -6.095771e-02 6.282660e-03 1.015727e-01 -2.058923e-01 -1.549391e-01 1.596893e-02 2.581720e-01 < Electronic dipole moment: 18 1.884911e-02 1.475962e-01 -1.598076e-01 2.183539e-01 4.790967e-02 3.751523e-01 -4.061905e-01 5.550003e-01 < Electronic dipole moment: 19 4.223797e-02 3.136716e-02 -4.841765e-02 7.149974e-02 1.073582e-01 7.972738e-02 -1.230654e-01 1.817343e-01 < Electronic dipole moment: 20 -6.073649e-02 6.290912e-02 -3.971658e-02 9.604106e-02 -1.543768e-01 1.598991e-01 -1.009495e-01 2.441121e-01 < Electronic dipole moment: 21 7.031912e-03 2.488165e-02 -2.397833e-02 3.526336e-02 1.787334e-02 6.324285e-02 -6.094685e-02 8.963054e-02 < Electronic dipole moment: 22 -3.452093e-01 -4.387527e-02 1.116387e-01 3.654554e-01 -8.774346e-01 -1.115198e-01 2.837574e-01 9.288953e-01 < Electronic dipole moment: 23 -1.572453e-01 -6.248927e-03 1.025646e-01 1.878420e-01 -3.996778e-01 -1.588319e-02 2.606932e-01 4.774469e-01 < Electronic dipole moment: 24 -3.699779e-01 -4.934361e-02 1.586037e-01 4.055534e-01 -9.403902e-01 -1.254190e-01 4.031304e-01 1.030814e+00 < Electronic dipole moment: 25 -2.766630e-01 -3.422898e-02 1.505561e-01 3.168299e-01 -7.032073e-01 -8.700142e-02 3.826755e-01 8.053014e-01 < Electronic dipole moment: 26 -2.698575e-01 -4.564663e-02 6.419815e-02 2.811194e-01 -6.859096e-01 -1.160222e-01 1.631755e-01 7.145343e-01 < Electronic dipole moment: 27 -1.619987e-01 -4.659619e-02 7.166083e-02 1.831668e-01 -4.117598e-01 -1.184357e-01 1.821437e-01 4.655636e-01 < Electronic dipole moment: 28 -1.267060e-01 1.160943e-01 -9.872912e-02 1.981912e-01 -3.220546e-01 2.950824e-01 -2.509444e-01 5.037518e-01 < Electronic dipole moment: 29 -6.506981e-02 1.135886e-01 -7.553356e-02 1.511350e-01 -1.653910e-01 2.887135e-01 -1.919872e-01 3.841468e-01 < Electronic dipole moment: 30 -1.686711e-01 4.817327e-02 1.352914e-02 1.759365e-01 -4.287194e-01 1.224443e-01 3.438765e-02 4.471861e-01 < Electronic dipole moment: 31 -1.388076e-01 2.798232e-02 5.739856e-02 1.527913e-01 -3.528139e-01 7.112397e-02 1.458926e-01 3.883567e-01 < Electronic dipole moment: 32 -1.181697e-01 3.284049e-02 1.506059e-02 1.235694e-01 -3.003576e-01 8.347222e-02 3.828020e-02 3.140823e-01 < Electronic dipole moment: 33 -7.536761e-02 4.288980e-02 -3.478216e-02 9.343238e-02 -1.915654e-01 1.090150e-01 -8.840746e-02 2.374815e-01 < Electronic dipole moment: 34 -7.040616e-02 7.470087e-02 -2.362906e-02 1.053356e-01 -1.789546e-01 1.898707e-01 -6.005910e-02 2.677363e-01 < Electronic dipole moment: 35 -1.164441e-01 5.965303e-02 -2.497410e-02 1.331969e-01 -2.959714e-01 1.516229e-01 -6.347784e-02 3.385528e-01 < Electronic dipole moment: 36 -2.539349e-01 -9.052095e-02 2.839155e-01 3.915163e-01 -6.454383e-01 -2.300813e-01 7.216414e-01 9.951354e-01 < Electronic dipole moment: 37 -1.322170e-01 -3.052534e-02 1.916073e-01 2.347903e-01 -3.360622e-01 -7.758768e-02 4.870172e-01 5.967775e-01 < Electronic dipole moment: 38 2.794140e-02 -6.627422e-02 6.951717e-02 1.000282e-01 7.101997e-02 -1.684523e-01 1.766951e-01 2.542463e-01 < Electronic dipole moment: 39 7.410674e-02 1.490617e-01 -7.105310e-02 1.809966e-01 1.883606e-01 3.788772e-01 -1.805990e-01 4.600475e-01 < Electronic dipole moment: 40 8.109058e-02 2.013965e-02 8.295397e-02 1.177397e-01 2.061117e-01 5.118990e-02 2.108480e-01 2.992646e-01 < Electronic dipole moment: 41 -1.019493e-02 5.736119e-02 6.567962e-02 8.779553e-02 -2.591294e-02 1.457976e-01 1.669410e-01 2.231540e-01 < Electronic dipole moment: 42 1.497096e-01 3.231679e-02 2.461023e-02 1.551226e-01 3.805240e-01 8.214110e-02 6.255298e-02 3.942823e-01 < Electronic dipole moment: 43 -3.188025e-01 -6.542948e-02 1.537094e-01 3.599203e-01 -8.103153e-01 -1.663052e-01 3.906904e-01 9.148263e-01 < Electronic dipole moment: 44 -4.765719e-01 -9.660892e-02 2.562923e-01 5.496725e-01 -1.211325e+00 -2.455554e-01 6.514303e-01 1.397128e+00 < Electronic dipole moment: 45 -2.574148e-01 -9.583028e-02 8.122258e-02 2.864314e-01 -6.542834e-01 -2.435763e-01 2.064472e-01 7.280362e-01 < Electronic dipole moment: 46 -1.746324e-01 1.171732e-01 -7.881017e-02 2.245820e-01 -4.438713e-01 2.978246e-01 -2.003155e-01 5.708306e-01 < Electronic dipole moment: 47 -2.809826e-01 -4.176961e-02 1.513435e-01 3.218708e-01 -7.141867e-01 -1.061678e-01 3.846768e-01 8.181140e-01 < Electronic dipole moment: 48 -4.454142e-02 8.388723e-03 -3.009007e-02 5.440332e-02 -1.132130e-01 2.132201e-02 -7.648134e-02 1.382795e-01 < Electronic dipole moment: 49 -2.606788e-01 2.891297e-02 5.794985e-02 2.686030e-01 -6.625796e-01 7.348947e-02 1.472938e-01 6.827210e-01 > Electronic dipole moment: 0 6.756124e+00 -1.421992e-01 4.207824e-02 6.757752e+00 1.717236e+01 -3.614343e-01 1.069522e-01 1.717649e+01 > Electronic dipole moment: 1 6.756256e+00 -1.422016e-01 4.207998e-02 6.757883e+00 1.717269e+01 -3.614404e-01 1.069567e-01 1.717683e+01 > Electronic dipole moment: 2 6.762847e+00 -1.423224e-01 4.216721e-02 6.764475e+00 1.718944e+01 -3.617475e-01 1.071784e-01 1.719359e+01 > Electronic dipole moment: 3 6.757976e+00 -1.422504e-01 4.211996e-02 6.759604e+00 1.717707e+01 -3.615646e-01 1.070583e-01 1.718120e+01 > Electronic dipole moment: 4 7.857697e+00 -1.624778e-01 5.668297e-02 7.859581e+00 1.997228e+01 -4.129774e-01 1.440738e-01 1.997707e+01 > Electronic dipole moment: 5 7.927212e+00 -1.919482e-01 7.786197e-02 7.929918e+00 2.014897e+01 -4.878837e-01 1.979054e-01 2.015584e+01 > Electronic dipole moment: 6 7.910916e+00 -1.755502e-01 7.325711e-02 7.913202e+00 2.010755e+01 -4.462042e-01 1.862010e-01 2.011336e+01 > Electronic dipole moment: 7 6.759536e+00 -1.423707e-01 4.206340e-02 6.761166e+00 1.718103e+01 -3.618703e-01 1.069145e-01 1.718517e+01 > Electronic dipole moment: 8 6.764914e+00 -1.424656e-01 4.197645e-02 6.766545e+00 1.719470e+01 -3.621116e-01 1.066935e-01 1.719884e+01 > Electronic dipole moment: 9 6.752188e+00 -1.444839e-01 4.056421e-02 6.753855e+00 1.716235e+01 -3.672415e-01 1.031040e-01 1.716659e+01 > Electronic dipole moment: 10 6.758978e+00 -1.423133e-01 4.215833e-02 6.760608e+00 1.717961e+01 -3.617243e-01 1.071558e-01 1.718375e+01 > Electronic dipole moment: 11 6.758754e+00 -1.422300e-01 4.213982e-02 6.760381e+00 1.717904e+01 -3.615126e-01 1.071088e-01 1.718318e+01 > Electronic dipole moment: 12 6.723168e+00 -1.484884e-01 4.467680e-02 6.724956e+00 1.708859e+01 -3.774200e-01 1.135571e-01 1.709314e+01 > Electronic dipole moment: 13 6.662942e+00 -3.970158e-01 -1.483938e-01 6.676409e+00 1.693551e+01 -1.009114e+00 -3.771796e-01 1.696974e+01 > Electronic dipole moment: 14 6.756797e+00 -1.418451e-01 4.140330e-02 6.758412e+00 1.717407e+01 -3.605343e-01 1.052367e-01 1.717817e+01 > Electronic dipole moment: 15 6.759651e+00 -1.412542e-01 3.878708e-02 6.761238e+00 1.718132e+01 -3.590325e-01 9.858694e-02 1.718536e+01 > Electronic dipole moment: 16 6.677512e+00 9.199430e-02 -7.533798e-02 6.678571e+00 1.697255e+01 2.338262e-01 -1.914901e-01 1.697524e+01 > Electronic dipole moment: 17 6.756044e+00 -1.497096e-01 4.252563e-02 6.757836e+00 1.717215e+01 -3.805240e-01 1.080894e-01 1.717671e+01 > Electronic dipole moment: 18 6.755876e+00 -1.416671e-01 4.163136e-02 6.757489e+00 1.717173e+01 -3.600820e-01 1.058164e-01 1.717583e+01 > Electronic dipole moment: 19 6.758257e+00 -1.411621e-01 4.117395e-02 6.759856e+00 1.717778e+01 -3.587982e-01 1.046538e-01 1.718184e+01 > Electronic dipole moment: 20 6.754274e+00 -1.445266e-01 4.178819e-02 6.755949e+00 1.716766e+01 -3.673500e-01 1.062150e-01 1.717191e+01 > Electronic dipole moment: 21 6.903469e+00 -4.546200e-01 2.362077e-01 6.922453e+00 1.754687e+01 -1.155529e+00 6.003802e-01 1.759512e+01 > Electronic dipole moment: 22 6.598364e+00 -1.859566e-01 -2.385591e-02 6.601027e+00 1.677137e+01 -4.726547e-01 -6.063568e-02 1.677814e+01 > Electronic dipole moment: 23 6.575138e+00 -5.736178e-01 3.107894e-01 6.607425e+00 1.671234e+01 -1.457991e+00 7.899481e-01 1.679440e+01 > Electronic dipole moment: 24 6.532587e+00 5.375675e-01 -8.351023e-02 6.555199e+00 1.660418e+01 1.366361e+00 -2.122619e-01 1.666166e+01 > Electronic dipole moment: 25 5.035287e+00 -2.595070e-01 6.390534e-02 5.042375e+00 1.279843e+01 -6.596012e-01 1.624312e-01 1.281644e+01 > Electronic dipole moment: 26 6.581399e+00 -1.971633e-01 -4.154453e-02 6.584483e+00 1.672825e+01 -5.011392e-01 -1.055957e-01 1.673609e+01 > Electronic dipole moment: 27 6.674310e+00 -1.693702e-01 2.156129e-02 6.676494e+00 1.696441e+01 -4.304961e-01 5.480336e-02 1.696996e+01 > Electronic dipole moment: 28 6.700142e+00 -1.591532e-01 5.198353e-02 6.702234e+00 1.703007e+01 -4.045272e-01 1.321290e-01 1.703538e+01 > Electronic dipole moment: 29 6.750666e+00 -1.439451e-01 4.103250e-02 6.752325e+00 1.715849e+01 -3.658720e-01 1.042942e-01 1.716270e+01 > Electronic dipole moment: 30 6.732536e+00 -1.494376e-01 3.982150e-02 6.734312e+00 1.711240e+01 -3.798326e-01 1.012162e-01 1.711692e+01 > Electronic dipole moment: 31 5.763622e+00 -4.177023e-01 -1.543848e-01 5.780800e+00 1.464967e+01 -1.061693e+00 -3.924072e-01 1.469333e+01 > Electronic dipole moment: 32 6.037662e+00 8.486202e-02 7.796618e-02 6.038761e+00 1.534621e+01 2.156978e-01 1.981703e-01 1.534900e+01 > Electronic dipole moment: 33 6.049193e+00 -4.882992e-02 1.140859e-01 6.050465e+00 1.537552e+01 -1.241133e-01 2.899776e-01 1.537875e+01 > Electronic dipole moment: 34 5.414379e+00 -4.859120e-01 -1.827422e-01 5.439210e+00 1.376198e+01 -1.235065e+00 -4.644845e-01 1.382510e+01 > Electronic dipole moment: 35 5.412458e+00 -4.799226e-01 -1.863740e-01 5.436889e+00 1.375710e+01 -1.219842e+00 -4.737157e-01 1.381920e+01 > Electronic dipole moment: 36 5.760488e+00 3.399421e-01 7.850901e-03 5.770516e+00 1.464170e+01 8.640469e-01 1.995500e-02 1.466719e+01 > Electronic dipole moment: 37 5.787212e+00 -2.600824e-01 2.053848e-01 5.796693e+00 1.470963e+01 -6.610635e-01 5.220361e-01 1.473373e+01 > Electronic dipole moment: 38 5.798871e+00 -6.071240e-01 3.195990e-01 5.839319e+00 1.473926e+01 -1.543156e+00 8.123399e-01 1.484207e+01 > Electronic dipole moment: 39 5.746211e+00 6.933638e-01 -1.099274e-01 5.788936e+00 1.460542e+01 1.762355e+00 -2.794077e-01 1.471401e+01 > Electronic dipole moment: 40 6.111982e+00 -4.504971e-01 -1.615667e-01 6.130692e+00 1.553511e+01 -1.145050e+00 -4.106616e-01 1.558267e+01 > Electronic dipole moment: 41 6.519729e+00 -3.941330e-01 1.911840e-01 6.534428e+00 1.657150e+01 -1.001786e+00 4.859413e-01 1.660886e+01 > Electronic dipole moment: 42 6.369255e+00 8.267196e-02 6.467045e-02 6.370120e+00 1.618904e+01 2.101312e-01 1.643759e-01 1.619123e+01 > Electronic dipole moment: 43 7.441052e+00 -1.486231e-01 2.380514e-02 7.442574e+00 1.891327e+01 -3.777624e-01 6.050664e-02 1.891714e+01 > Electronic dipole moment: 44 7.504490e+00 -1.678267e-01 5.229712e-02 7.506548e+00 1.907451e+01 -4.265730e-01 1.329261e-01 1.907975e+01 > Electronic dipole moment: 45 7.489952e+00 -1.503349e-01 4.729636e-02 7.491610e+00 1.903756e+01 -3.821133e-01 1.202154e-01 1.904178e+01 > Electronic dipole moment: 46 5.360028e+00 -2.755718e-01 6.461655e-02 5.367496e+00 1.362383e+01 -7.004338e-01 1.642389e-01 1.364282e+01 > Electronic dipole moment: 47 5.763697e+00 -4.924314e-01 -1.859428e-01 5.787682e+00 1.464986e+01 -1.251636e+00 -4.726195e-01 1.471082e+01 > Electronic dipole moment: 48 6.316481e+00 -4.772516e-01 2.393910e-01 6.339007e+00 1.605490e+01 -1.213053e+00 6.084715e-01 1.611215e+01 > Electronic dipole moment: 49 6.111601e+00 3.100585e-01 1.095484e-02 6.119471e+00 1.553414e+01 7.880902e-01 2.784442e-02 1.555415e+01 < Transition dipole moment: 0 -> 1 1.364698e-01 1.746509e-01 -4.398992e-02 2.259692e-01 3.468716e-01 4.439185e-01 -1.118112e-01 5.743564e-01 < Transition dipole moment: 0 -> 2 -1.698944e-02 1.313254e-01 -1.330014e+00 1.336590e+00 -4.318286e-02 3.337959e-01 -3.380560e+00 3.397274e+00 < Transition dipole moment: 0 -> 3 2.010590e-01 1.325895e+00 1.562664e-01 1.350127e+00 5.110410e-01 3.370091e+00 3.971897e-01 3.431681e+00 < Transition dipole moment: 0 -> 4 -2.485364e-03 1.025831e-02 -2.355017e-01 2.357381e-01 -6.317167e-03 2.607402e-02 -5.985858e-01 5.991867e-01 < Transition dipole moment: 0 -> 5 1.046712e-01 -1.080273e-01 3.101857e-01 3.447335e-01 2.660477e-01 -2.745781e-01 7.884137e-01 8.762252e-01 < Transition dipole moment: 0 -> 6 3.523536e-02 -2.201235e-04 5.020293e-02 6.133444e-02 8.955937e-02 -5.594984e-04 1.276032e-01 1.558966e-01 < Transition dipole moment: 0 -> 7 3.973330e-03 -6.170993e-02 1.100428e-01 1.262273e-01 1.009920e-02 -1.568510e-01 2.797010e-01 3.208378e-01 < Transition dipole moment: 0 -> 8 1.531264e+00 -2.849782e-01 -1.519460e-01 1.564951e+00 3.892087e+00 -7.243424e-01 -3.862083e-01 3.977709e+00 < Transition dipole moment: 0 -> 9 8.119554e-02 -3.790782e-02 6.916499e-01 6.974305e-01 2.063785e-01 -9.635208e-02 1.757999e+00 1.772692e+00 < Transition dipole moment: 0 -> 10 -1.202139e-01 -4.101033e-01 -6.488585e-02 4.322572e-01 -3.055533e-01 -1.042379e+00 -1.649234e-01 1.098688e+00 < Transition dipole moment: 0 -> 11 1.945035e-01 4.676253e-01 2.137373e-02 5.069140e-01 4.943788e-01 1.188585e+00 5.432663e-02 1.288447e+00 < Transition dipole moment: 0 -> 12 -4.369551e-02 -6.816505e-02 -2.089744e-01 2.241117e-01 -1.110629e-01 -1.732583e-01 -5.311599e-01 5.696352e-01 < Transition dipole moment: 0 -> 13 5.302183e-03 -5.382987e-02 7.016059e-02 8.859050e-02 1.347681e-02 -1.368219e-01 1.783305e-01 2.251746e-01 < Transition dipole moment: 0 -> 14 -6.522934e-03 -4.894998e-03 -7.048870e-03 1.077944e-02 -1.657965e-02 -1.244185e-02 -1.791644e-02 2.739860e-02 < Transition dipole moment: 0 -> 15 2.542302e-03 4.857723e-04 -3.904900e-03 4.684818e-03 6.461887e-03 1.234710e-03 -9.925268e-03 1.190762e-02 < Transition dipole moment: 0 -> 16 -2.772324e-02 8.787559e-02 -6.050335e-01 6.120100e-01 -7.046547e-02 2.233575e-01 -1.537842e+00 1.555575e+00 < Transition dipole moment: 0 -> 17 4.621473e-02 -6.474931e-01 -6.995101e-02 6.528984e-01 1.174661e-01 -1.645764e+00 -1.777978e-01 1.659502e+00 < Transition dipole moment: 0 -> 18 3.687275e-02 1.116367e-01 -7.515386e-02 1.395366e-01 9.372119e-02 2.837523e-01 -1.910221e-01 3.546667e-01 < Transition dipole moment: 0 -> 19 -1.488250e-01 -1.255562e-01 1.247294e-01 2.312372e-01 -3.782754e-01 -3.191320e-01 3.170305e-01 5.877464e-01 < Transition dipole moment: 0 -> 20 1.781128e-02 4.611498e-02 -1.693679e-02 5.225599e-02 4.527177e-02 1.172126e-01 -4.304904e-02 1.328215e-01 < Transition dipole moment: 0 -> 21 3.788098e-01 7.685844e-02 6.629958e-02 3.921731e-01 9.628388e-01 1.953547e-01 1.685167e-01 9.968048e-01 < Transition dipole moment: 0 -> 22 -1.915397e-02 2.415978e-02 -2.744710e-02 4.127848e-02 -4.868454e-02 6.140806e-02 -6.976358e-02 1.049194e-01 < Transition dipole moment: 0 -> 23 -3.029631e-02 -2.507833e-03 1.395145e-02 3.344844e-02 -7.700555e-02 -6.374276e-03 3.546105e-02 8.501748e-02 < Transition dipole moment: 0 -> 24 -8.236095e-03 5.232124e-02 -2.409036e-01 2.466574e-01 -2.093407e-02 1.329873e-01 -6.123159e-01 6.269407e-01 < Transition dipole moment: 0 -> 25 3.302763e-03 -9.108695e-02 6.337275e-02 1.110128e-01 8.394789e-03 -2.315200e-01 1.610775e-01 2.821665e-01 < Transition dipole moment: 0 -> 26 1.238053e-02 -1.765773e-01 -1.025293e-01 2.045607e-01 3.146816e-02 -4.488148e-01 -2.606035e-01 5.199415e-01 < Transition dipole moment: 0 -> 27 1.244304e-02 4.744415e-02 1.384245e-01 1.468575e-01 3.162707e-02 1.205910e-01 3.518400e-01 3.732745e-01 < Transition dipole moment: 0 -> 28 -2.316257e-02 -4.102820e-02 7.120758e-01 7.136328e-01 -5.887340e-02 -1.042833e-01 1.809916e+00 1.813874e+00 < Transition dipole moment: 0 -> 29 -8.398337e-02 5.719070e-01 5.060743e-02 5.802516e-01 -2.134645e-01 1.453643e+00 1.286313e-01 1.474853e+00 < Transition dipole moment: 0 -> 30 1.053311e-01 2.676526e-01 2.051009e-01 3.532689e-01 2.677251e-01 6.803051e-01 5.213145e-01 8.979201e-01 < Transition dipole moment: 0 -> 31 -5.839700e-02 -1.303131e-02 1.025999e-01 1.187719e-01 -1.484304e-01 -3.312229e-02 2.607830e-01 3.018881e-01 < Transition dipole moment: 0 -> 32 -6.527838e-02 -1.141576e-01 -4.191125e-03 1.315705e-01 -1.659211e-01 -2.901597e-01 -1.065278e-02 3.344188e-01 < Transition dipole moment: 0 -> 33 -2.076238e-02 -2.278492e-01 1.003178e-01 2.498199e-01 -5.277271e-02 -5.791350e-01 2.549826e-01 6.349790e-01 < Transition dipole moment: 0 -> 34 2.807412e-02 3.410804e-01 -3.377240e-02 3.438962e-01 7.135730e-02 8.669402e-01 -8.584089e-02 8.740972e-01 < Transition dipole moment: 0 -> 35 3.808621e-03 -1.985920e-02 -2.447523e-01 2.455862e-01 9.680551e-03 -5.047705e-02 -6.220985e-01 6.242180e-01 < Transition dipole moment: 0 -> 36 -1.945532e-01 -3.241820e-03 6.606121e-03 1.946923e-01 -4.945050e-01 -8.239885e-03 1.679109e-02 4.948586e-01 < Transition dipole moment: 0 -> 37 -1.093204e-01 -3.383395e-03 1.615427e-02 1.105593e-01 -2.778649e-01 -8.599734e-03 4.106007e-02 2.810138e-01 < Transition dipole moment: 0 -> 38 9.369438e-02 9.886257e-03 -2.856662e-04 9.421495e-02 2.381474e-01 2.512836e-02 -7.260913e-04 2.394706e-01 < Transition dipole moment: 0 -> 39 1.042980e+00 -3.753337e-02 -5.848067e-03 1.043672e+00 2.650992e+00 -9.540034e-02 -1.486431e-02 2.652750e+00 < Transition dipole moment: 0 -> 40 -4.134261e-03 5.797808e-03 1.067901e-02 1.283542e-02 -1.050825e-02 1.473656e-02 2.714334e-02 3.262438e-02 < Transition dipole moment: 0 -> 41 1.142874e-01 -6.372588e-03 6.848099e-04 1.144670e-01 2.904897e-01 -1.619751e-02 1.740613e-03 2.909462e-01 < Transition dipole moment: 0 -> 42 -1.079389e-01 1.128958e-02 3.020465e-03 1.085698e-01 -2.743535e-01 2.869525e-02 7.677257e-03 2.759568e-01 < Transition dipole moment: 0 -> 43 1.040200e+00 -1.188456e-02 2.902390e-03 1.040272e+00 2.643925e+00 -3.020755e-02 7.377140e-03 2.644108e+00 < Transition dipole moment: 0 -> 44 -4.213760e-02 1.107239e-02 -2.404187e-01 2.443344e-01 -1.071031e-01 2.814321e-02 -6.110834e-01 6.210363e-01 < Transition dipole moment: 0 -> 45 -1.891106e-01 -2.160200e-01 -2.991074e-02 2.886557e-01 -4.806714e-01 -5.490681e-01 -7.602554e-02 7.336897e-01 < Transition dipole moment: 0 -> 46 8.396261e-02 9.616282e-04 -5.318289e-02 9.939349e-02 2.134117e-01 2.444216e-03 -1.351775e-01 2.526331e-01 < Transition dipole moment: 0 -> 47 -7.182366e-01 4.978874e-02 -1.365700e-03 7.199615e-01 -1.825576e+00 1.265504e-01 -3.471263e-03 1.829960e+00 < Transition dipole moment: 0 -> 48 -2.866550e-01 1.118053e-02 2.017405e-02 2.875815e-01 -7.286046e-01 2.841808e-02 5.127733e-02 7.309593e-01 < Transition dipole moment: 0 -> 49 -5.795545e-02 2.694201e-02 -1.664950e-03 6.393339e-02 -1.473081e-01 6.847978e-02 -4.231882e-03 1.625025e-01 > Transition dipole moment: 0 -> 1 -1.200714e-02 3.166038e-04 -5.972860e-05 1.201147e-02 -3.051912e-02 8.047268e-04 -1.518150e-04 3.053011e-02 > Transition dipole moment: 0 -> 2 -8.559310e-02 2.039932e-03 -2.513038e-04 8.561778e-02 -2.175560e-01 5.184990e-03 -6.387507e-04 2.176187e-01 > Transition dipole moment: 0 -> 3 -2.766223e-02 8.627823e-05 -4.619823e-03 2.804548e-02 -7.031038e-02 2.192974e-04 -1.174242e-02 7.128452e-02 > Transition dipole moment: 0 -> 4 -1.097751e+00 2.735749e-02 -1.134463e-02 1.098150e+00 -2.790205e+00 6.953582e-02 -2.883519e-02 2.791220e+00 > Transition dipole moment: 0 -> 5 1.310859e-01 -1.399064e-01 8.277832e-02 2.088290e-01 3.331872e-01 -3.556066e-01 2.104015e-01 5.307905e-01 > Transition dipole moment: 0 -> 6 5.032521e-02 -9.350467e-02 -1.292391e-01 1.672678e-01 1.279139e-01 -2.376652e-01 -3.284932e-01 4.251523e-01 > Transition dipole moment: 0 -> 7 -6.424130e-02 1.190523e-03 1.492478e-03 6.426966e-02 -1.632851e-01 3.026007e-03 3.793503e-03 1.633572e-01 > Transition dipole moment: 0 -> 8 -8.223030e-02 -5.050878e-04 -5.601488e-03 8.242241e-02 -2.090086e-01 -1.283805e-03 -1.423756e-02 2.094969e-01 > Transition dipole moment: 0 -> 9 2.721425e-02 -4.651383e-03 5.126741e-03 2.808085e-02 6.917173e-02 -1.182264e-02 1.303088e-02 7.137441e-02 > Transition dipole moment: 0 -> 10 1.241828e-03 -5.001113e-03 4.171158e-03 6.629617e-03 3.156412e-03 -1.271156e-02 1.060203e-02 1.685081e-02 > Transition dipole moment: 0 -> 11 2.213255e-03 -2.546052e-03 -6.122652e-03 6.990547e-03 5.625533e-03 -6.471419e-03 -1.556223e-02 1.776820e-02 > Transition dipole moment: 0 -> 12 1.716940e-03 -3.624214e-03 -4.605858e-02 4.623284e-02 4.364027e-03 -9.211835e-03 -1.170693e-01 1.175122e-01 > Transition dipole moment: 0 -> 13 1.421333e-01 6.729193e-01 -1.168321e-01 6.976188e-01 3.612669e-01 1.710391e+00 -2.969576e-01 1.773171e+00 > Transition dipole moment: 0 -> 14 -4.981425e-03 4.954855e-02 -1.200879e-02 5.122582e-02 -1.266152e-02 1.259399e-01 -3.052331e-02 1.302031e-01 > Transition dipole moment: 0 -> 15 -1.597742e-02 1.044420e-01 -1.598024e-02 1.068587e-01 -4.061056e-02 2.654652e-01 -4.061772e-02 2.716077e-01 > Transition dipole moment: 0 -> 16 -2.194267e-01 1.474070e-01 1.417420e-01 2.999462e-01 -5.577272e-01 3.746713e-01 3.602724e-01 7.623873e-01 > Transition dipole moment: 0 -> 17 -1.373020e-02 1.940587e-02 3.974638e-02 4.631286e-02 -3.489870e-02 4.932482e-02 1.010252e-01 1.177156e-01 > Transition dipole moment: 0 -> 18 -8.541901e-04 -8.964665e-03 3.465374e-03 9.649025e-03 -2.171135e-03 -2.278591e-02 8.808103e-03 2.452538e-02 > Transition dipole moment: 0 -> 19 -1.101481e-02 1.692291e-02 -4.450924e-03 2.067660e-02 -2.799686e-02 4.301376e-02 -1.131312e-02 5.255468e-02 > Transition dipole moment: 0 -> 20 1.327360e-02 5.074347e-03 1.824120e-02 2.312313e-02 3.373814e-02 1.289771e-02 4.636453e-02 5.877314e-02 > Transition dipole moment: 0 -> 21 7.279124e-03 -8.383831e-02 2.492984e-01 2.631189e-01 1.850169e-02 -2.130958e-01 6.336535e-01 6.687816e-01 > Transition dipole moment: 0 -> 22 4.265132e-01 -2.634259e-02 3.568694e-02 4.288135e-01 1.084089e+00 -6.695620e-02 9.070718e-02 1.089935e+00 > Transition dipole moment: 0 -> 23 -4.711611e-02 -2.382577e-03 1.091462e-01 1.189054e-01 -1.197572e-01 -6.055908e-03 2.774221e-01 3.022275e-01 > Transition dipole moment: 0 -> 24 -5.287386e-02 7.173322e-02 4.458733e-02 9.964602e-02 -1.343920e-01 1.823277e-01 1.133297e-01 2.532750e-01 > Transition dipole moment: 0 -> 25 -5.561591e-02 -1.796878e-03 -1.620015e-02 5.795518e-02 -1.413616e-01 -4.567209e-03 -4.117667e-02 1.473074e-01 > Transition dipole moment: 0 -> 26 3.030328e-01 -4.848869e-02 -1.736672e-04 3.068877e-01 7.702328e-01 -1.232460e-01 -4.414181e-04 7.800310e-01 > Transition dipole moment: 0 -> 27 -5.732421e-02 -1.056791e-02 -3.790322e-03 5.841328e-02 -1.457036e-01 -2.686094e-02 -9.634040e-03 1.484718e-01 > Transition dipole moment: 0 -> 28 2.169526e-02 -1.414029e-02 -8.436752e-02 8.825254e-02 5.514385e-02 -3.594103e-02 -2.144409e-01 2.243156e-01 > Transition dipole moment: 0 -> 29 2.172894e-02 1.223962e-03 -1.100423e-02 2.438725e-02 5.522947e-02 3.111002e-03 -2.796998e-02 6.198622e-02 > Transition dipole moment: 0 -> 30 3.166471e-02 8.599323e-03 2.248102e-02 3.977435e-02 8.048369e-02 2.185730e-02 5.714108e-02 1.010963e-01 > Transition dipole moment: 0 -> 31 3.328608e-01 1.789282e-04 1.208541e-02 3.330802e-01 8.460479e-01 4.547903e-04 3.071807e-02 8.466055e-01 > Transition dipole moment: 0 -> 32 -2.458673e-02 5.372509e-02 -3.993581e-02 7.131452e-02 -6.249324e-02 1.365556e-01 -1.015067e-01 1.812635e-01 > Transition dipole moment: 0 -> 33 -7.451170e-02 3.326608e-02 6.990798e-02 1.074512e-01 -1.893899e-01 8.455395e-02 1.776884e-01 2.731137e-01 > Transition dipole moment: 0 -> 34 1.454598e-02 6.216918e-03 1.217343e-01 1.227578e-01 3.697221e-02 1.580183e-02 3.094178e-01 3.120192e-01 > Transition dipole moment: 0 -> 35 2.385017e-02 4.175860e-02 8.100839e-03 4.876715e-02 6.062110e-02 1.061398e-01 2.059028e-02 1.239538e-01 > Transition dipole moment: 0 -> 36 -2.711907e-02 -9.792680e-03 1.310970e-02 3.167341e-02 -6.892981e-02 -2.489051e-02 3.332154e-02 8.050578e-02 > Transition dipole moment: 0 -> 37 6.399381e-02 2.911628e-02 -2.958363e-03 7.036844e-02 1.626561e-01 7.400623e-02 -7.519411e-03 1.788588e-01 > Transition dipole moment: 0 -> 38 -6.913759e-03 -5.170018e-04 1.564571e-02 1.711302e-02 -1.757303e-02 -1.314088e-03 3.976743e-02 4.349697e-02 > Transition dipole moment: 0 -> 39 3.645328e-02 -1.441891e-02 2.420786e-03 3.927604e-02 9.265502e-02 -3.664923e-02 6.153025e-03 9.982975e-02 > Transition dipole moment: 0 -> 40 -6.434253e-01 -2.616913e-02 -1.592914e-02 6.441542e-01 -1.635424e+00 -6.651531e-02 -4.048784e-02 1.637277e+00 > Transition dipole moment: 0 -> 41 -1.200121e-02 -1.147101e-02 -1.657726e-01 1.666018e-01 -3.050403e-02 -2.915640e-02 -4.213519e-01 4.234596e-01 > Transition dipole moment: 0 -> 42 2.293322e-01 -1.492877e-01 -1.273742e-01 3.018349e-01 5.829045e-01 -3.794515e-01 -3.237531e-01 7.671879e-01 > Transition dipole moment: 0 -> 43 3.880953e-01 -1.247294e-02 2.141864e-02 3.888860e-01 9.864401e-01 -3.170305e-02 5.444077e-02 9.884498e-01 > Transition dipole moment: 0 -> 44 -1.305396e-02 1.110183e-01 -1.002028e-01 1.501202e-01 -3.317986e-02 2.821804e-01 -2.546903e-01 3.815676e-01 > Transition dipole moment: 0 -> 45 -1.199186e-02 1.076763e-01 1.159714e-01 1.587053e-01 -3.048026e-02 2.736859e-01 2.947700e-01 4.033887e-01 > Transition dipole moment: 0 -> 46 -4.733025e-02 9.260858e-02 5.010827e-01 5.117620e-01 -1.203015e-01 2.353876e-01 1.273625e+00 1.300770e+00 > Transition dipole moment: 0 -> 47 -4.369553e-01 -2.979710e-02 -1.727019e-02 4.383105e-01 -1.110630e+00 -7.573670e-02 -4.389646e-02 1.114074e+00 > Transition dipole moment: 0 -> 48 3.953597e-02 -1.351097e-02 -1.320065e-01 1.384607e-01 1.004904e-01 -3.434148e-02 -3.355271e-01 3.519320e-01 > Transition dipole moment: 0 -> 49 1.036153e-01 -1.400001e-01 -8.922844e-02 1.956984e-01 2.633640e-01 -3.558447e-01 -2.267961e-01 4.974159e-01 < Core repulsion: 2.189056e+01 5.956771e+02 > Core repulsion: 2.187415e+01 5.952307e+02 < (inc. core rep.): -1.185551e+01 -3.226074e+02 > (inc. core rep.): 3.870692e+00 1.053277e+02 < Atom coordinates: 0 C 1.220527e-03 4.081728e-02 -2.928698e-03 6.458752e-04 2.159958e-02 -1.549800e-03 < Atom coordinates: 1 C 2.824093e+00 -2.532313e-02 8.507548e-04 1.494446e+00 -1.340042e-02 4.502001e-04 < Atom coordinates: 2 H -6.601836e-01 1.970417e+00 -1.038971e-03 -3.493541e-01 1.042700e+00 -5.497999e-04 < Atom coordinates: 3 H -6.943877e-01 -9.805797e-01 -1.741477e+00 -3.674541e-01 -5.189004e-01 -9.215498e-01 < Atom coordinates: 4 H -6.979782e-01 -9.811466e-01 1.700848e+00 -3.693541e-01 -5.192004e-01 9.000502e-01 < Atom coordinates: 5 H 3.497284e+00 8.987406e-01 -1.669540e+00 1.850683e+00 4.755930e-01 -8.834823e-01 < Atom coordinates: 6 H 3.426518e+00 9.899775e-01 1.768651e+00 1.813235e+00 5.238735e-01 9.359300e-01 < Atom coordinates: 7 H 3.516111e+00 -1.962481e+00 -2.928698e-03 1.860646e+00 -1.038500e+00 -1.549800e-03 > Atom coordinates: 0 C 1.726483e-03 3.828884e-02 1.023135e-03 9.136155e-04 2.026158e-02 5.414196e-04 > Atom coordinates: 1 C 2.824599e+00 -2.785157e-02 4.802587e-03 1.494714e+00 -1.473842e-02 2.541420e-03 > Atom coordinates: 2 H -6.596777e-01 1.967888e+00 2.912861e-03 -3.490864e-01 1.041362e+00 1.541420e-03 > Atom coordinates: 3 H -6.938817e-01 -9.831081e-01 -1.737525e+00 -3.671864e-01 -5.202384e-01 -9.194586e-01 > Atom coordinates: 4 H -7.160905e-01 -9.951642e-01 1.622340e+00 -3.789388e-01 -5.266182e-01 8.585053e-01 > Atom coordinates: 5 H 3.501310e+00 9.831519e-01 -1.701053e+00 1.852814e+00 5.202616e-01 -9.001586e-01 > Atom coordinates: 6 H 3.427024e+00 9.874491e-01 1.772603e+00 1.813503e+00 5.225355e-01 9.380212e-01 > Atom coordinates: 7 H 3.516617e+00 -1.965010e+00 1.023135e-03 1.860914e+00 -1.039838e+00 5.414196e-04 < Energy of MO: 0 occ -1.268201e+00 -3.450978e+01 < Energy of MO: 1 occ -8.277445e-01 -2.252425e+01 < Energy of MO: 2 occ -5.659393e-01 -1.540012e+01 < Energy of MO: 3 occ -5.647861e-01 -1.536873e+01 < Energy of MO: 4 occ -4.990053e-01 -1.357873e+01 < Energy of MO: 5 occ -4.415262e-01 -1.201464e+01 < Energy of MO: 6 occ -4.376770e-01 -1.190989e+01 < Energy of MO: 7 unocc 1.453705e-01 3.955765e+00 < Energy of MO: 8 unocc 1.475806e-01 4.015903e+00 < Energy of MO: 9 unocc 1.506015e-01 4.098107e+00 < Energy of MO: 10 unocc 1.538925e-01 4.187661e+00 < Energy of MO: 11 unocc 1.733310e-01 4.716614e+00 < Energy of MO: 12 unocc 1.801290e-01 4.901600e+00 < Energy of MO: 13 unocc 1.834543e-01 4.992086e+00 > Energy of MO: 0 occ -3.485948e+00 -9.485823e+01 > Energy of MO: 1 occ -3.045338e+00 -8.286852e+01 > Energy of MO: 2 occ -2.765654e+00 -7.525787e+01 > Energy of MO: 3 occ -2.763433e+00 -7.519745e+01 > Energy of MO: 4 occ -2.667620e+00 -7.259021e+01 > Energy of MO: 5 occ -2.609859e+00 -7.101845e+01 > Energy of MO: 6 occ -2.548502e+00 -6.934884e+01 > Energy of MO: 7 unocc -2.486641e+00 -6.766548e+01 > Energy of MO: 8 unocc -2.464155e+00 -6.705359e+01 > Energy of MO: 9 unocc -2.462701e+00 -6.701405e+01 > Energy of MO: 10 unocc -2.396532e+00 -6.521347e+01 > Energy of MO: 11 unocc -2.059383e+00 -5.603910e+01 > Energy of MO: 12 unocc -2.000129e+00 -5.442671e+01 > Energy of MO: 13 unocc -1.981529e+00 -5.392059e+01 < Electronic energy(SCF): -1.212527e+01 -3.299479e+02 > Electronic energy(SCF): 3.964267e+00 1.078741e+02 < Core repulsion energy: 2.186739e+01 5.950468e+02 > Core repulsion energy: 2.187367e+01 5.952177e+02 < Total Dipole moment(SCF): -2.473722e-02 -5.090651e-03 2.676535e-02 3.679985e-02 -6.287575e-02 -1.293915e-02 6.803074e-02 9.353590e-02 > Total Dipole moment(SCF): 6.715396e+00 -1.588733e-01 -1.558894e-02 6.717293e+00 1.706884e+01 -4.038156e-01 -3.962314e-02 1.707366e+01 < Electronic Dipole moment(SCF): 1.350677e-02 5.285876e-02 7.799871e-03 5.511189e-02 3.433080e-02 1.343536e-01 1.982530e-02 1.400805e-01 > Electronic Dipole moment(SCF): 6.749046e+00 -1.523063e-01 5.985690e-03 6.750767e+00 1.715437e+01 -3.871240e-01 1.521411e-02 1.715874e+01 < Core Dipole moment: -3.824399e-02 -5.794942e-02 1.896548e-02 7.197518e-02 -9.720655e-02 -1.472928e-01 4.820544e-02 1.829427e-01 > Core Dipole moment: -3.365013e-02 -6.566979e-03 -2.157463e-02 4.050829e-02 -8.553012e-02 -1.669160e-02 -5.483725e-02 1.029618e-01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.178272e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.158607e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 4.174722e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 3.621348e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 3.776431e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 3.846551e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 3.984014e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 3.965720e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -7.514964e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.534711e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Excitation energies: 1 2.691650e-01 7.324411e+00 5.847014e-01 (5 -> 9) < Excitation energies: 2 2.861578e-01 7.786814e+00 8.071125e-01 (6 -> 7) < Excitation energies: 3 2.884261e-01 7.848537e+00 -6.160067e-01 (5 -> 7) < Excitation energies: 4 2.928599e-01 7.969189e+00 6.902511e-01 (6 -> 10) < Excitation energies: 5 2.964294e-01 8.066320e+00 5.613351e-01 (5 -> 10) < Excitation energies: 6 3.005722e-01 8.179052e+00 6.130289e-01 (5 -> 13) < Excitation energies: 7 3.232930e-01 8.797319e+00 -6.864021e-01 (6 -> 9) < Excitation energies: 8 3.247379e-01 8.836638e+00 -7.242629e-01 (4 -> 7) < Excitation energies: 9 3.363442e-01 9.152464e+00 8.087309e-01 (6 -> 11) < Excitation energies: 10 3.388833e-01 9.221559e+00 8.886670e-01 (5 -> 11) < Excitation energies: 11 3.417851e-01 9.300520e+00 5.600519e-01 (5 -> 7) < Excitation energies: 12 3.473690e-01 9.452467e+00 4.893938e-01 (6 -> 8) < Excitation energies: 13 3.492313e-01 9.503142e+00 6.890338e-01 (5 -> 12) < Excitation energies: 14 3.601584e-01 9.800488e+00 5.232161e-01 (6 -> 13) < Excitation energies: 15 3.629770e-01 9.877186e+00 5.014052e-01 (6 -> 12) < Excitation energies: 16 3.884728e-01 1.057097e+01 7.340988e-01 (4 -> 8) < Excitation energies: 17 3.933702e-01 1.070423e+01 9.009443e-01 (4 -> 9) < Excitation energies: 18 3.993364e-01 1.086658e+01 8.584574e-01 (4 -> 10) < Excitation energies: 19 4.034423e-01 1.097831e+01 8.489464e-01 (4 -> 12) < Excitation energies: 20 4.044708e-01 1.100630e+01 9.584261e-01 (4 -> 13) < Excitation energies: 21 4.123812e-01 1.122155e+01 7.889265e-01 (4 -> 11) < Excitation energies: 22 4.359766e-01 1.186362e+01 -6.401241e-01 (3 -> 7) < Excitation energies: 23 4.375206e-01 1.190564e+01 -6.358727e-01 (2 -> 7) < Excitation energies: 24 4.651633e-01 1.265784e+01 5.966297e-01 (3 -> 8) < Excitation energies: 25 4.686762e-01 1.275343e+01 5.740992e-01 (2 -> 8) < Excitation energies: 26 4.719067e-01 1.284134e+01 7.489641e-01 (3 -> 9) < Excitation energies: 27 4.742034e-01 1.290383e+01 8.383311e-01 (2 -> 9) < Excitation energies: 28 4.776619e-01 1.299795e+01 6.437097e-01 (3 -> 10) < Excitation energies: 29 4.810684e-01 1.309064e+01 6.377006e-01 (2 -> 10) < Excitation energies: 30 4.878657e-01 1.327561e+01 5.315094e-01 (3 -> 12) < Excitation energies: 31 4.906763e-01 1.335209e+01 6.090537e-01 (3 -> 11) < Excitation energies: 32 4.917555e-01 1.338146e+01 5.890215e-01 (2 -> 11) < Excitation energies: 33 4.961012e-01 1.349971e+01 7.016089e-01 (2 -> 12) < Excitation energies: 34 5.029363e-01 1.368570e+01 7.769955e-01 (2 -> 13) < Excitation energies: 35 5.050667e-01 1.374367e+01 7.469618e-01 (3 -> 13) < Excitation energies: 36 7.095800e-01 1.930881e+01 -7.897043e-01 (1 -> 7) < Excitation energies: 37 7.150647e-01 1.945806e+01 7.932359e-01 (1 -> 8) < Excitation energies: 38 7.167256e-01 1.950325e+01 9.542383e-01 (1 -> 9) < Excitation energies: 39 7.270817e-01 1.978506e+01 9.515783e-01 (1 -> 10) < Excitation energies: 40 7.447946e-01 2.026705e+01 7.285707e-01 (1 -> 12) < Excitation energies: 41 7.472117e-01 2.033283e+01 9.691153e-01 (1 -> 13) < Excitation energies: 42 7.476587e-01 2.034499e+01 7.148596e-01 (1 -> 11) < Excitation energies: 43 1.108454e+00 3.016282e+01 -6.401746e-01 (0 -> 7) < Excitation energies: 44 1.150103e+00 3.129613e+01 7.687769e-01 (0 -> 8) < Excitation energies: 45 1.153306e+00 3.138331e+01 9.578929e-01 (0 -> 9) < Excitation energies: 46 1.162817e+00 3.164211e+01 9.617169e-01 (0 -> 10) < Excitation energies: 47 1.172073e+00 3.189400e+01 8.460339e-01 (0 -> 11) < Excitation energies: 48 1.178713e+00 3.207467e+01 9.828701e-01 (0 -> 12) < Excitation energies: 49 1.181690e+00 3.215568e+01 9.896218e-01 (0 -> 13) > Excitation energies: 1 -5.065799e-02 -1.378485e+00 1.361641e-03 (6 -> 7) > Excitation energies: 2 -3.490301e-02 -9.497667e-01 8.920735e-02 (6 -> 7) > Excitation energies: 3 -1.852973e-02 -5.042237e-01 2.706355e-02 (6 -> 7) > Excitation energies: 4 2.351832e-02 6.399711e-01 9.719450e-01 (6 -> 7) > Excitation energies: 5 4.257377e-02 1.158501e+00 9.786927e-01 (6 -> 8) > Excitation energies: 6 4.558679e-02 1.240490e+00 9.785168e-01 (6 -> 9) > Excitation energies: 7 7.954712e-02 2.164605e+00 6.683516e-02 (6 -> 7) > Excitation energies: 8 8.219698e-02 2.236711e+00 6.390304e-02 (5 -> 7) > Excitation energies: 9 1.488167e-01 4.049540e+00 8.299752e-02 (6 -> 11) > Excitation energies: 10 1.871293e-01 5.092089e+00 5.151442e-02 (6 -> 8) > Excitation energies: 11 1.891609e-01 5.147371e+00 4.945014e-02 (6 -> 9) > Excitation energies: 12 2.034443e-01 5.536045e+00 1.874060e-01 (6 -> 10) > Excitation energies: 13 2.566807e-01 6.984693e+00 9.203241e-01 (5 -> 11) > Excitation energies: 14 2.745875e-01 7.471966e+00 4.612333e-02 (5 -> 11) > Excitation energies: 15 2.759204e-01 7.508236e+00 1.282117e-01 (5 -> 11) > Excitation energies: 16 2.981477e-01 8.113078e+00 1.090257e-01 (5 -> 12) > Excitation energies: 17 2.994960e-01 8.149766e+00 2.590706e-01 (5 -> 13) > Excitation energies: 18 2.996983e-01 8.155271e+00 7.945984e-02 (5 -> 12) > Excitation energies: 19 3.006229e-01 8.180432e+00 5.790070e-01 (5 -> 13) > Excitation energies: 20 3.011638e-01 8.195151e+00 2.470129e-01 (5 -> 12) > Excitation energies: 21 3.017987e-01 8.212426e+00 8.399658e-01 (5 -> 12) > Excitation energies: 22 3.404482e-01 9.264142e+00 5.410217e-01 (6 -> 11) > Excitation energies: 23 3.456700e-01 9.406236e+00 9.205185e-01 (6 -> 12) > Excitation energies: 24 3.647935e-01 9.926617e+00 8.943133e-02 (5 -> 10) > Excitation energies: 25 3.676511e-01 1.000438e+01 8.475533e-01 (6 -> 13) > Excitation energies: 26 4.113729e-01 1.119412e+01 5.793135e-01 (6 -> 11) > Excitation energies: 27 4.883311e-01 1.328827e+01 2.713414e-01 (4 -> 11) > Excitation energies: 28 5.342699e-01 1.453834e+01 1.722073e-01 (4 -> 12) > Excitation energies: 29 5.454668e-01 1.484303e+01 1.374901e-01 (4 -> 11) > Excitation energies: 30 5.499457e-01 1.496490e+01 6.982690e-02 (4 -> 12) > Excitation energies: 31 5.577022e-01 1.517597e+01 9.137967e-01 (4 -> 11) > Excitation energies: 32 5.876800e-01 1.599171e+01 9.078546e-01 (4 -> 12) > Excitation energies: 33 6.046750e-01 1.645418e+01 9.188795e-01 (4 -> 13) > Excitation energies: 34 6.983731e-01 1.900385e+01 9.082812e-01 (2 -> 11) > Excitation energies: 35 7.019138e-01 1.910020e+01 9.048662e-01 (3 -> 11) > Excitation energies: 36 7.591313e-01 2.065718e+01 7.810623e-01 (2 -> 12) > Excitation energies: 37 7.609889e-01 2.070773e+01 -7.769647e-01 (3 -> 12) > Excitation energies: 38 7.759321e-01 2.111436e+01 9.059797e-01 (2 -> 13) > Excitation energies: 39 7.797695e-01 2.121878e+01 9.019571e-01 (3 -> 13) > Excitation energies: 40 8.687389e-01 2.363978e+01 9.345026e-01 (1 -> 11) > Excitation energies: 41 8.952701e-01 2.436173e+01 9.404719e-01 (1 -> 12) > Excitation energies: 42 9.143542e-01 2.488104e+01 9.207427e-01 (1 -> 13) > Excitation energies: 43 9.727570e-01 2.647028e+01 9.701378e-01 (0 -> 7) > Excitation energies: 44 1.004038e+00 2.732148e+01 9.923361e-01 (0 -> 8) > Excitation energies: 45 1.005952e+00 2.737355e+01 9.920391e-01 (0 -> 9) > Excitation energies: 46 1.044516e+00 2.842296e+01 9.848584e-01 (0 -> 10) > Excitation energies: 47 1.379500e+00 3.753840e+01 9.849042e-01 (0 -> 11) > Excitation energies: 48 1.427692e+00 3.884980e+01 9.781607e-01 (0 -> 12) > Excitation energies: 49 1.445881e+00 3.934474e+01 9.768791e-01 (0 -> 13) < Total dipole moment: 0 -2.473722e-02 -5.090651e-03 2.676535e-02 3.679985e-02 -6.287575e-02 -1.293915e-02 6.803074e-02 9.353590e-02 < Total dipole moment: 1 -3.499409e-02 -3.554596e-02 7.107566e-02 8.683231e-02 -8.894613e-02 -9.034883e-02 1.806563e-01 2.207058e-01 < Total dipole moment: 2 3.893169e-02 1.303341e-02 3.706151e-02 5.530915e-02 9.895452e-02 3.312764e-02 9.420099e-02 1.405819e-01 < Total dipole moment: 3 -1.103526e-01 1.241757e-02 6.373426e-02 1.280388e-01 -2.804883e-01 3.156231e-02 1.619964e-01 3.254423e-01 < Total dipole moment: 4 1.162087e-01 6.665078e-02 -6.984359e-02 1.510791e-01 2.953730e-01 1.694094e-01 -1.775247e-01 3.840050e-01 < Total dipole moment: 5 2.752670e-02 5.823673e-02 -4.946602e-02 8.121652e-02 6.996590e-02 1.480230e-01 -1.257301e-01 2.064319e-01 < Total dipole moment: 6 -3.519183e-02 3.475373e-02 -1.446067e-02 5.153055e-02 -8.944873e-02 8.833518e-02 -3.675535e-02 1.309776e-01 < Total dipole moment: 7 -2.988728e-02 -5.112817e-02 8.268507e-02 1.017062e-01 -7.596590e-02 -1.299549e-01 2.101645e-01 2.585115e-01 < Total dipole moment: 8 -7.022176e-02 -2.389744e-02 4.321220e-02 8.584566e-02 -1.784859e-01 -6.074125e-02 1.098345e-01 2.181980e-01 < Total dipole moment: 9 2.776887e-03 2.452475e-02 6.940892e-02 7.366663e-02 7.058144e-03 6.233571e-02 1.764199e-01 1.872419e-01 < Total dipole moment: 10 -1.210737e-01 1.772421e-02 5.116783e-02 1.326316e-01 -3.077386e-01 4.505045e-02 1.300557e-01 3.371158e-01 < Total dipole moment: 11 -3.472833e-02 -4.625898e-02 5.767632e-02 8.168542e-02 -8.827062e-02 -1.175786e-01 1.465986e-01 2.076237e-01 < Total dipole moment: 12 -2.980860e-02 -2.179013e-02 9.181463e-02 9.896105e-02 -7.576593e-02 -5.538501e-02 2.333696e-01 2.515340e-01 < Total dipole moment: 13 3.522538e-02 2.088866e-02 3.571042e-03 4.110859e-02 8.953401e-02 5.309369e-02 9.076686e-03 1.044876e-01 < Total dipole moment: 14 4.270031e-02 4.636112e-02 -2.553213e-02 6.800411e-02 1.085334e-01 1.178382e-01 -6.489621e-02 1.728492e-01 < Total dipole moment: 15 8.000736e-02 3.584963e-02 -1.661631e-02 8.923270e-02 2.033585e-01 9.112068e-02 -4.223446e-02 2.268069e-01 < Total dipole moment: 16 -8.430487e-02 -1.472895e-02 8.776394e-02 1.225837e-01 -2.142816e-01 -3.743726e-02 2.230737e-01 3.115767e-01 < Total dipole moment: 17 -3.701170e-02 -1.498715e-01 4.313092e-02 1.602861e-01 -9.407438e-02 -3.809356e-01 1.096279e-01 4.074066e-01 < Total dipole moment: 18 5.851239e-02 5.191715e-02 -1.177483e-01 1.413639e-01 1.487237e-01 1.319603e-01 -2.992864e-01 3.593112e-01 < Total dipole moment: 19 8.150004e-02 -7.945702e-03 -4.669548e-02 9.426483e-02 2.071525e-01 -2.019596e-02 -1.186881e-01 2.395973e-01 < Total dipole moment: 20 -5.149653e-02 -2.792519e-03 -8.898647e-04 5.157986e-02 -1.308911e-01 -7.097878e-03 -2.261811e-03 1.311030e-01 < Total dipole moment: 21 -5.034269e-02 -1.940253e-02 3.243260e-02 6.295012e-02 -1.279584e-01 -4.931632e-02 8.243548e-02 1.600033e-01 < Total dipole moment: 22 -1.728816e-01 -2.869213e-02 8.290584e-02 1.938676e-01 -4.394213e-01 -7.292813e-02 2.107257e-01 4.927625e-01 < Total dipole moment: 23 -3.946926e-02 1.026503e-02 6.109409e-02 7.345530e-02 -1.003209e-01 2.609111e-02 1.552857e-01 1.867048e-01 < Total dipole moment: 24 -1.084050e-01 -2.479863e-02 9.055551e-02 1.434117e-01 -2.755380e-01 -6.303185e-02 2.301692e-01 3.645162e-01 < Total dipole moment: 25 -8.695442e-02 -2.255555e-02 8.482908e-02 1.235548e-01 -2.210161e-01 -5.733051e-02 2.156141e-01 3.140451e-01 < Total dipole moment: 26 -9.873652e-02 -1.003868e-01 6.658758e-02 1.557572e-01 -2.509632e-01 -2.551579e-01 1.692488e-01 3.958955e-01 < Total dipole moment: 27 -3.172949e-02 -1.138711e-01 6.845211e-02 1.365982e-01 -8.064833e-02 -2.894315e-01 1.739879e-01 3.471982e-01 < Total dipole moment: 28 8.708401e-04 3.631352e-02 -6.850434e-02 7.753887e-02 2.213455e-03 9.229979e-02 -1.741207e-01 1.970842e-01 < Total dipole moment: 29 2.999206e-03 5.831870e-02 -7.341352e-02 9.380624e-02 7.623224e-03 1.482314e-01 -1.865986e-01 2.384317e-01 < Total dipole moment: 30 -1.910636e-02 3.665525e-03 3.260435e-03 1.972611e-02 -4.856354e-02 9.316837e-03 8.287201e-03 5.013879e-02 < Total dipole moment: 31 -1.082679e-01 3.936971e-03 5.235909e-02 1.203283e-01 -2.751895e-01 1.000678e-02 1.330836e-01 3.058442e-01 < Total dipole moment: 32 -8.398362e-02 3.102625e-03 5.472452e-02 1.002878e-01 -2.134651e-01 7.886088e-03 1.390959e-01 2.549063e-01 < Total dipole moment: 33 4.160181e-02 4.337768e-03 -1.187287e-02 4.347979e-02 1.057413e-01 1.102551e-02 -3.017782e-02 1.105146e-01 < Total dipole moment: 34 -1.082224e-02 1.228959e-02 1.244622e-03 1.642267e-02 -2.750741e-02 3.123704e-02 3.163515e-03 4.174228e-02 < Total dipole moment: 35 -4.093553e-02 5.757961e-04 4.698597e-03 4.120832e-02 -1.040477e-01 1.463528e-03 1.194265e-02 1.047411e-01 < Total dipole moment: 36 -4.082232e-02 3.879660e-03 1.031479e-01 1.110000e-01 -1.037600e-01 9.861113e-03 2.621759e-01 2.821339e-01 < Total dipole moment: 37 -6.935413e-02 1.315089e-02 1.482736e-01 1.642193e-01 -1.762807e-01 3.342624e-02 3.768739e-01 4.174040e-01 < Total dipole moment: 38 -1.648410e-03 -1.421672e-01 1.026031e-01 1.753329e-01 -4.189841e-03 -3.613531e-01 2.607912e-01 4.456519e-01 < Total dipole moment: 39 8.087242e-02 8.981092e-02 -7.807314e-02 1.438811e-01 2.055572e-01 2.282766e-01 -1.984422e-01 3.657093e-01 < Total dipole moment: 40 5.689270e-02 1.423781e-02 4.924311e-02 7.657923e-02 1.446068e-01 3.618892e-02 1.251635e-01 1.946450e-01 < Total dipole moment: 41 -2.433034e-02 2.325933e-02 5.919257e-02 6.809349e-02 -6.184158e-02 5.911932e-02 1.504525e-01 1.730764e-01 < Total dipole moment: 42 3.794739e-02 1.481308e-02 5.696085e-02 7.002835e-02 9.645267e-02 3.765110e-02 1.447801e-01 1.779944e-01 < Total dipole moment: 43 -1.210613e-01 -1.853563e-02 8.313779e-02 1.480246e-01 -3.077071e-01 -4.711287e-02 2.113152e-01 3.762412e-01 < Total dipole moment: 44 -1.407657e-01 -1.374395e-02 1.176684e-01 1.839829e-01 -3.577908e-01 -3.493365e-02 2.990832e-01 4.676380e-01 < Total dipole moment: 45 -7.165954e-02 -1.658497e-01 7.343912e-02 1.950244e-01 -1.821404e-01 -4.215479e-01 1.866637e-01 4.957026e-01 < Total dipole moment: 46 1.302377e-02 6.515763e-02 -1.098178e-01 1.283553e-01 3.310313e-02 1.656142e-01 -2.791292e-01 3.262468e-01 < Total dipole moment: 47 -1.257148e-01 -1.059830e-02 7.938578e-02 1.490592e-01 -3.195352e-01 -2.693819e-02 2.017786e-01 3.788707e-01 < Total dipole moment: 48 7.862002e-02 -1.103500e-02 -2.695008e-02 8.384024e-02 1.998322e-01 -2.804818e-02 -6.850027e-02 2.131007e-01 < Total dipole moment: 49 -9.543955e-02 1.046889e-03 3.024508e-02 1.001228e-01 -2.425832e-01 2.660927e-03 7.687533e-02 2.544867e-01 > Total dipole moment: 0 6.715396e+00 -1.588733e-01 -1.558894e-02 6.717293e+00 1.706884e+01 -4.038156e-01 -3.962314e-02 1.707366e+01 > Total dipole moment: 1 6.715398e+00 -1.588733e-01 -1.558893e-02 6.717295e+00 1.706884e+01 -4.038157e-01 -3.962311e-02 1.707367e+01 > Total dipole moment: 2 6.724522e+00 -1.590283e-01 -1.552845e-02 6.726420e+00 1.709203e+01 -4.042097e-01 -3.946939e-02 1.709686e+01 > Total dipole moment: 3 6.717107e+00 -1.589188e-01 -1.558103e-02 6.719005e+00 1.707319e+01 -4.039314e-01 -3.960302e-02 1.707801e+01 > Total dipole moment: 4 7.797856e+00 -1.774155e-01 -8.463455e-03 7.799879e+00 1.982018e+01 -4.509453e-01 -2.151196e-02 1.982532e+01 > Total dipole moment: 5 7.862004e+00 -2.011923e-01 -9.400768e-03 7.864584e+00 1.998323e+01 -5.113799e-01 -2.389437e-02 1.998978e+01 > Total dipole moment: 6 7.852407e+00 -1.996518e-01 -1.343678e-02 7.854957e+00 1.995883e+01 -5.074643e-01 -3.415288e-02 1.996531e+01 > Total dipole moment: 7 6.721447e+00 -1.591491e-01 -1.560895e-02 6.723349e+00 1.708422e+01 -4.045167e-01 -3.967399e-02 1.708905e+01 > Total dipole moment: 8 6.726210e+00 -1.591050e-01 -1.559789e-02 6.728110e+00 1.709632e+01 -4.044047e-01 -3.964590e-02 1.710115e+01 > Total dipole moment: 9 6.711145e+00 -1.617552e-01 -1.650186e-02 6.713115e+00 1.705803e+01 -4.111407e-01 -4.194355e-02 1.706304e+01 > Total dipole moment: 10 6.718584e+00 -1.589790e-01 -1.557448e-02 6.720483e+00 1.707694e+01 -4.040843e-01 -3.958638e-02 1.708177e+01 > Total dipole moment: 11 6.718227e+00 -1.589366e-01 -1.558463e-02 6.720124e+00 1.707603e+01 -4.039766e-01 -3.961218e-02 1.708086e+01 > Total dipole moment: 12 6.678941e+00 -1.680454e-01 -1.796213e-02 6.681079e+00 1.697618e+01 -4.271290e-01 -4.565519e-02 1.698161e+01 > Total dipole moment: 13 6.614516e+00 -5.538623e-01 -1.317523e-01 6.638971e+00 1.681243e+01 -1.407778e+00 -3.348810e-01 1.687459e+01 > Total dipole moment: 14 6.715469e+00 -1.594150e-01 -1.587403e-02 6.717379e+00 1.706902e+01 -4.051927e-01 -4.034776e-02 1.707388e+01 > Total dipole moment: 15 6.716769e+00 -1.647028e-01 -1.780410e-02 6.718812e+00 1.707233e+01 -4.186329e-01 -4.525353e-02 1.707752e+01 > Total dipole moment: 16 6.720404e+00 -1.587348e-01 -1.518915e-02 6.722296e+00 1.708157e+01 -4.034638e-01 -3.860697e-02 1.708637e+01 > Total dipole moment: 17 6.704969e+00 -9.526716e-02 -1.874827e-02 6.705672e+00 1.704233e+01 -2.421450e-01 -4.765335e-02 1.704412e+01 > Total dipole moment: 18 6.717734e+00 -1.597056e-01 -1.538891e-02 6.719649e+00 1.707478e+01 -4.059312e-01 -3.911471e-02 1.707965e+01 > Total dipole moment: 19 6.594978e+00 5.455389e-02 -4.387078e-02 6.595349e+00 1.676276e+01 1.386622e-01 -1.115084e-01 1.676371e+01 > Total dipole moment: 20 6.714181e+00 -1.771374e-01 -1.534197e-02 6.716535e+00 1.706575e+01 -4.502385e-01 -3.899541e-02 1.707173e+01 > Total dipole moment: 21 6.855410e+00 -5.187638e-01 2.135916e-02 6.875043e+00 1.742472e+01 -1.318566e+00 5.428959e-02 1.747462e+01 > Total dipole moment: 22 6.542444e+00 -1.820971e-01 -5.501118e-02 6.545209e+00 1.662924e+01 -4.628447e-01 -1.398245e-01 1.663627e+01 > Total dipole moment: 23 6.512013e+00 -6.585780e-01 4.052836e-02 6.545355e+00 1.655189e+01 -1.673939e+00 1.030128e-01 1.663664e+01 > Total dipole moment: 24 6.710162e+00 -1.610401e-01 -1.618743e-02 6.712114e+00 1.705553e+01 -4.093232e-01 -4.114434e-02 1.706050e+01 > Total dipole moment: 25 6.433711e+00 7.681683e-01 -5.311992e-03 6.479410e+00 1.635287e+01 1.952490e+00 -1.350174e-02 1.646902e+01 > Total dipole moment: 26 6.452993e+00 -2.069756e-01 -6.546145e-02 6.456643e+00 1.640188e+01 -5.260797e-01 -1.663864e-01 1.641115e+01 > Total dipole moment: 27 6.626328e+00 -1.991653e-01 -2.880308e-02 6.629383e+00 1.684245e+01 -5.062279e-01 -7.321014e-02 1.685021e+01 > Total dipole moment: 28 6.654201e+00 -1.863989e-01 -1.498796e-02 6.656828e+00 1.691330e+01 -4.737789e-01 -3.809561e-02 1.691997e+01 > Total dipole moment: 29 6.693972e+00 -1.681399e-01 -1.830349e-02 6.696108e+00 1.701438e+01 -4.273691e-01 -4.652285e-02 1.701981e+01 > Total dipole moment: 30 6.708069e+00 -1.627749e-01 -1.548184e-02 6.710061e+00 1.705021e+01 -4.137327e-01 -3.935092e-02 1.705528e+01 > Total dipole moment: 31 5.733885e+00 -5.356906e-01 -1.331255e-01 5.760393e+00 1.457409e+01 -1.361590e+00 -3.383714e-01 1.464146e+01 > Total dipole moment: 32 6.076966e+00 -6.079354e-01 3.287150e-02 6.107387e+00 1.544611e+01 -1.545218e+00 8.355103e-02 1.552343e+01 > Total dipole moment: 33 5.896660e+00 7.690692e-01 -1.099501e-02 5.946611e+00 1.498782e+01 1.954779e+00 -2.794654e-02 1.511478e+01 > Total dipole moment: 34 5.357940e+00 -6.328455e-01 -1.512112e-01 5.397303e+00 1.361853e+01 -1.608533e+00 -3.843407e-01 1.371858e+01 > Total dipole moment: 35 5.361735e+00 -6.285081e-01 -1.511100e-01 5.400561e+00 1.362817e+01 -1.597509e+00 -3.840834e-01 1.372686e+01 > Total dipole moment: 36 5.772559e+00 -6.483856e-01 4.250089e-02 5.809014e+00 1.467238e+01 -1.648032e+00 1.080265e-01 1.476504e+01 > Total dipole moment: 37 5.779517e+00 -6.488952e-01 4.289684e-02 5.815989e+00 1.469007e+01 -1.649327e+00 1.090329e-01 1.478277e+01 > Total dipole moment: 38 5.614631e+00 8.687444e-01 -3.630906e-03 5.681444e+00 1.427097e+01 2.208128e+00 -9.228844e-03 1.444079e+01 > Total dipole moment: 39 5.619664e+00 8.736983e-01 -3.270890e-03 5.687177e+00 1.428376e+01 2.220720e+00 -8.313775e-03 1.445536e+01 > Total dipole moment: 40 6.058674e+00 -5.830167e-01 -1.385481e-01 6.088237e+00 1.539962e+01 -1.481881e+00 -3.521542e-01 1.547476e+01 > Total dipole moment: 41 6.387673e+00 -6.385709e-01 3.849214e-02 6.419628e+00 1.623585e+01 -1.623086e+00 9.783729e-02 1.631707e+01 > Total dipole moment: 42 6.244110e+00 7.546091e-01 -1.001075e-02 6.289550e+00 1.587095e+01 1.918025e+00 -2.544478e-02 1.598645e+01 > Total dipole moment: 43 7.386675e+00 -1.599105e-01 -1.604170e-02 7.388423e+00 1.877506e+01 -4.064520e-01 -4.077395e-02 1.877950e+01 > Total dipole moment: 44 7.450953e+00 -1.754291e-01 -1.232140e-02 7.453028e+00 1.893844e+01 -4.458965e-01 -3.131788e-02 1.894371e+01 > Total dipole moment: 45 7.447903e+00 -1.738153e-01 -1.660532e-02 7.449950e+00 1.893069e+01 -4.417944e-01 -4.220653e-02 1.893589e+01 > Total dipole moment: 46 5.313158e+00 -3.238130e-01 -9.191656e-02 5.323810e+00 1.350470e+01 -8.230507e-01 -2.336286e-01 1.353178e+01 > Total dipole moment: 47 5.706988e+00 -6.399029e-01 -1.523032e-01 5.744770e+00 1.450572e+01 -1.626471e+00 -3.871162e-01 1.460175e+01 > Total dipole moment: 48 6.121626e+00 -6.613731e-01 4.143562e-02 6.157389e+00 1.555962e+01 -1.681043e+00 1.053189e-01 1.565052e+01 > Total dipole moment: 49 5.965066e+00 8.567221e-01 -5.230454e-03 6.026277e+00 1.516169e+01 2.177571e+00 -1.329449e-02 1.531727e+01 < Electronic dipole moment: 0 1.350677e-02 5.285876e-02 7.799871e-03 5.511189e-02 3.433080e-02 1.343536e-01 1.982530e-02 1.400805e-01 < Electronic dipole moment: 1 3.249901e-03 2.240346e-02 5.211018e-02 5.681503e-02 8.260427e-03 5.694392e-02 1.324509e-01 1.444094e-01 < Electronic dipole moment: 2 7.717569e-02 7.098283e-02 1.809604e-02 1.064054e-01 1.961611e-01 1.804204e-01 4.599555e-02 2.704557e-01 < Electronic dipole moment: 3 -7.210859e-02 7.036698e-02 4.476878e-02 1.102516e-01 -1.832818e-01 1.788551e-01 1.137909e-01 2.802315e-01 < Electronic dipole moment: 4 1.544527e-01 1.246002e-01 -8.880907e-02 2.174118e-01 3.925796e-01 3.167022e-01 -2.257302e-01 5.526057e-01 < Electronic dipole moment: 5 6.577069e-02 1.161861e-01 -6.843150e-02 1.500262e-01 1.671725e-01 2.953158e-01 -1.739356e-01 3.813288e-01 < Electronic dipole moment: 6 3.052163e-03 9.270314e-02 -3.342614e-02 9.859257e-02 7.757827e-03 2.356279e-01 -8.496080e-02 2.505974e-01 < Electronic dipole moment: 7 8.356713e-03 6.821241e-03 6.371959e-02 6.462624e-02 2.124065e-02 1.733787e-02 1.619591e-01 1.642635e-01 < Electronic dipole moment: 8 -3.197777e-02 3.405197e-02 2.424673e-02 5.263096e-02 -8.127939e-02 8.655150e-02 6.162904e-02 1.337746e-01 < Electronic dipole moment: 9 4.102088e-02 8.247417e-02 5.044345e-02 1.050202e-01 1.042647e-01 2.096285e-01 1.282145e-01 2.669348e-01 < Electronic dipole moment: 10 -8.282968e-02 7.567362e-02 3.220235e-02 1.167229e-01 -2.105321e-01 1.923432e-01 8.185023e-02 2.966802e-01 < Electronic dipole moment: 11 3.515665e-03 1.169044e-02 3.871084e-02 4.059009e-02 8.935932e-03 2.971413e-02 9.839316e-02 1.031697e-01 < Electronic dipole moment: 12 8.435389e-03 3.615928e-02 7.284916e-02 8.176582e-02 2.144062e-02 9.190774e-02 1.851641e-01 2.078280e-01 < Electronic dipole moment: 13 7.346938e-02 7.883808e-02 -1.539443e-02 1.088585e-01 1.867406e-01 2.003864e-01 -3.912876e-02 2.766908e-01 < Electronic dipole moment: 14 8.094430e-02 1.043105e-01 -4.449760e-02 1.393295e-01 2.057399e-01 2.651310e-01 -1.131017e-01 3.541403e-01 < Electronic dipole moment: 15 1.182513e-01 9.379904e-02 -3.558179e-02 1.550732e-01 3.005650e-01 2.384134e-01 -9.043990e-02 3.941569e-01 < Electronic dipole moment: 16 -4.606087e-02 4.322047e-02 6.879846e-02 9.339615e-02 -1.170751e-01 1.098555e-01 1.748683e-01 2.373894e-01 < Electronic dipole moment: 17 1.232293e-03 -9.192213e-02 2.416544e-02 9.505349e-02 3.132177e-03 -2.336428e-01 6.142244e-02 2.416019e-01 < Electronic dipole moment: 18 9.675638e-02 1.098666e-01 -1.367138e-01 2.003075e-01 2.459302e-01 2.792530e-01 -3.474918e-01 5.091311e-01 < Electronic dipole moment: 19 1.197440e-01 5.000371e-02 -6.566096e-02 1.454317e-01 3.043590e-01 1.270968e-01 -1.668935e-01 3.696505e-01 < Electronic dipole moment: 20 -1.325254e-02 5.515690e-02 -1.985534e-02 6.010114e-02 -3.368459e-02 1.401949e-01 -5.046725e-02 1.527619e-01 < Electronic dipole moment: 21 -1.209869e-02 3.854689e-02 1.346713e-02 4.258643e-02 -3.075182e-02 9.797643e-02 3.423003e-02 1.082439e-01 < Electronic dipole moment: 22 -1.346376e-01 2.925729e-02 6.394036e-02 1.518935e-01 -3.422147e-01 7.436462e-02 1.625202e-01 3.860749e-01 < Electronic dipole moment: 23 -1.225269e-03 6.821445e-02 4.212861e-02 8.018436e-02 -3.114323e-03 1.733839e-01 1.070803e-01 2.038084e-01 < Electronic dipole moment: 24 -7.016097e-02 3.315078e-02 7.159004e-02 1.055778e-01 -1.783314e-01 8.426090e-02 1.819638e-01 2.683520e-01 < Electronic dipole moment: 25 -4.871043e-02 3.539386e-02 6.586361e-02 8.923814e-02 -1.238096e-01 8.996224e-02 1.674086e-01 2.268208e-01 < Electronic dipole moment: 26 -6.049252e-02 -4.243740e-02 4.762210e-02 8.790986e-02 -1.537567e-01 -1.078651e-01 1.210433e-01 2.234446e-01 < Electronic dipole moment: 27 6.514504e-03 -5.592169e-02 4.948663e-02 7.495732e-02 1.655822e-02 -1.421388e-01 1.257825e-01 1.905226e-01 < Electronic dipole moment: 28 3.911483e-02 9.426294e-02 -8.746982e-02 1.344115e-01 9.942001e-02 2.395925e-01 -2.223262e-01 3.416399e-01 < Electronic dipole moment: 29 4.124320e-02 1.162681e-01 -9.237899e-02 1.541206e-01 1.048298e-01 2.955241e-01 -2.348040e-01 3.917355e-01 < Electronic dipole moment: 30 1.913763e-02 6.161494e-02 -1.570504e-02 6.640255e-02 4.864301e-02 1.566096e-01 -3.991824e-02 1.687785e-01 < Electronic dipole moment: 31 -7.002388e-02 6.188639e-02 3.339362e-02 9.923911e-02 -1.779830e-01 1.572995e-01 8.487812e-02 2.522407e-01 < Electronic dipole moment: 32 -4.573963e-02 6.105204e-02 3.575904e-02 8.425067e-02 -1.162586e-01 1.551788e-01 9.089044e-02 2.141439e-01 < Electronic dipole moment: 33 7.984580e-02 6.228718e-02 -3.083834e-02 1.058586e-01 2.029478e-01 1.583183e-01 -7.838327e-02 2.690658e-01 < Electronic dipole moment: 34 2.742175e-02 7.023901e-02 -1.772085e-02 7.745643e-02 6.969915e-02 1.785298e-01 -4.504193e-02 1.968747e-01 < Electronic dipole moment: 35 -2.691533e-03 5.852521e-02 -1.426688e-02 6.029916e-02 -6.841197e-03 1.487563e-01 -3.626280e-02 1.532652e-01 < Electronic dipole moment: 36 -2.578332e-03 6.182907e-02 8.418242e-02 1.044804e-01 -6.553467e-03 1.571539e-01 2.139704e-01 2.655628e-01 < Electronic dipole moment: 37 -3.111014e-02 7.110031e-02 1.293081e-01 1.508101e-01 -7.907411e-02 1.807190e-01 3.286684e-01 3.833210e-01 < Electronic dipole moment: 38 3.659558e-02 -8.421779e-02 8.363766e-02 1.242060e-01 9.301671e-02 -2.140603e-01 2.125858e-01 3.157002e-01 < Electronic dipole moment: 39 1.191164e-01 1.477603e-01 -9.703861e-02 2.131627e-01 3.027638e-01 3.755694e-01 -2.466476e-01 5.418056e-01 < Electronic dipole moment: 40 9.513669e-02 7.218723e-02 3.027764e-02 1.232020e-01 2.418134e-01 1.834817e-01 7.695809e-02 3.131482e-01 < Electronic dipole moment: 41 1.391365e-02 8.120874e-02 4.022710e-02 9.168789e-02 3.536498e-02 2.064121e-01 1.022471e-01 2.330474e-01 < Electronic dipole moment: 42 7.619139e-02 7.276249e-02 3.799537e-02 1.119962e-01 1.936592e-01 1.849438e-01 9.657463e-02 2.846661e-01 < Electronic dipole moment: 43 -8.281729e-02 3.941379e-02 6.417231e-02 1.119385e-01 -2.105006e-01 1.001799e-01 1.631098e-01 2.845194e-01 < Electronic dipole moment: 44 -1.025217e-01 4.420546e-02 9.870288e-02 1.490204e-01 -2.605842e-01 1.123591e-01 2.508777e-01 3.787721e-01 < Electronic dipole moment: 45 -3.341555e-02 -1.079002e-01 5.447364e-02 1.254051e-01 -8.493386e-02 -2.742551e-01 1.384582e-01 3.187480e-01 < Electronic dipole moment: 46 5.126776e-02 1.231070e-01 -1.287833e-01 1.853884e-01 1.303097e-01 3.129070e-01 -3.273346e-01 4.712105e-01 < Electronic dipole moment: 47 -8.747080e-02 4.735112e-02 6.042031e-02 1.163782e-01 -2.223287e-01 1.203546e-01 1.535731e-01 2.958039e-01 < Electronic dipole moment: 48 1.168640e-01 4.691441e-02 -4.591555e-02 1.340388e-01 2.970388e-01 1.192446e-01 -1.167057e-01 3.406927e-01 < Electronic dipole moment: 49 -5.719555e-02 5.899630e-02 1.127960e-02 8.294049e-02 -1.453766e-01 1.499537e-01 2.866989e-02 2.108137e-01 > Electronic dipole moment: 0 6.749046e+00 -1.523063e-01 5.985690e-03 6.750767e+00 1.715437e+01 -3.871240e-01 1.521411e-02 1.715874e+01 > Electronic dipole moment: 1 6.749048e+00 -1.523063e-01 5.985704e-03 6.750769e+00 1.715437e+01 -3.871241e-01 1.521414e-02 1.715875e+01 > Electronic dipole moment: 2 6.758172e+00 -1.524613e-01 6.046179e-03 6.759894e+00 1.717756e+01 -3.875181e-01 1.536786e-02 1.718194e+01 > Electronic dipole moment: 3 6.750758e+00 -1.523518e-01 5.993604e-03 6.752479e+00 1.715872e+01 -3.872398e-01 1.523423e-02 1.716309e+01 > Electronic dipole moment: 4 7.831506e+00 -1.708485e-01 1.311117e-02 7.833381e+00 1.990571e+01 -4.342537e-01 3.332529e-02 1.991047e+01 > Electronic dipole moment: 5 7.895655e+00 -1.946253e-01 1.217386e-02 7.898062e+00 2.006876e+01 -4.946883e-01 3.094288e-02 2.007488e+01 > Electronic dipole moment: 6 7.886058e+00 -1.930848e-01 8.137854e-03 7.888425e+00 2.004436e+01 -4.907727e-01 2.068437e-02 2.005038e+01 > Electronic dipole moment: 7 6.755097e+00 -1.525821e-01 5.965683e-03 6.756823e+00 1.716975e+01 -3.878251e-01 1.516326e-02 1.717413e+01 > Electronic dipole moment: 8 6.759860e+00 -1.525380e-01 5.976736e-03 6.761584e+00 1.718185e+01 -3.877131e-01 1.519135e-02 1.718623e+01 > Electronic dipole moment: 9 6.744795e+00 -1.551882e-01 5.072769e-03 6.746582e+00 1.714356e+01 -3.944492e-01 1.289370e-02 1.714811e+01 > Electronic dipole moment: 10 6.752234e+00 -1.524120e-01 6.000153e-03 6.753957e+00 1.716247e+01 -3.873927e-01 1.525087e-02 1.716685e+01 > Electronic dipole moment: 11 6.751877e+00 -1.523696e-01 5.990003e-03 6.753598e+00 1.716156e+01 -3.872850e-01 1.522507e-02 1.716594e+01 > Electronic dipole moment: 12 6.712591e+00 -1.614785e-01 3.612499e-03 6.714534e+00 1.706171e+01 -4.104374e-01 9.182059e-03 1.706665e+01 > Electronic dipole moment: 13 6.648166e+00 -5.472953e-01 -1.101776e-01 6.671565e+00 1.689796e+01 -1.391086e+00 -2.800437e-01 1.695743e+01 > Electronic dipole moment: 14 6.749119e+00 -1.528480e-01 5.700601e-03 6.750852e+00 1.715455e+01 -3.885011e-01 1.448949e-02 1.715896e+01 > Electronic dipole moment: 15 6.750419e+00 -1.581358e-01 3.770526e-03 6.752273e+00 1.715786e+01 -4.019413e-01 9.583723e-03 1.716257e+01 > Electronic dipole moment: 16 6.754054e+00 -1.521678e-01 6.385482e-03 6.755771e+00 1.716710e+01 -3.867722e-01 1.623028e-02 1.717146e+01 > Electronic dipole moment: 17 6.738619e+00 -8.870018e-02 2.826363e-03 6.739204e+00 1.712786e+01 -2.254534e-01 7.183899e-03 1.712935e+01 > Electronic dipole moment: 18 6.751384e+00 -1.531386e-01 6.185722e-03 6.753123e+00 1.716031e+01 -3.892396e-01 1.572254e-02 1.716473e+01 > Electronic dipole moment: 19 6.628628e+00 6.112086e-02 -2.229615e-02 6.628947e+00 1.684830e+01 1.553538e-01 -5.667117e-02 1.684911e+01 > Electronic dipole moment: 20 6.747831e+00 -1.705705e-01 6.232658e-03 6.749990e+00 1.715128e+01 -4.335469e-01 1.584184e-02 1.715677e+01 > Electronic dipole moment: 21 6.889060e+00 -5.121969e-01 4.293379e-02 6.908208e+00 1.751025e+01 -1.301875e+00 1.091268e-01 1.755892e+01 > Electronic dipole moment: 22 6.576094e+00 -1.755301e-01 -3.343655e-02 6.578521e+00 1.671477e+01 -4.461531e-01 -8.498725e-02 1.672094e+01 > Electronic dipole moment: 23 6.545663e+00 -6.520110e-01 6.210299e-02 6.578349e+00 1.663742e+01 -1.657247e+00 1.578501e-01 1.672050e+01 > Electronic dipole moment: 24 6.743813e+00 -1.544731e-01 5.387204e-03 6.745584e+00 1.714107e+01 -3.926316e-01 1.369291e-02 1.714557e+01 > Electronic dipole moment: 25 6.467361e+00 7.747353e-01 1.626264e-02 6.513620e+00 1.643840e+01 1.969181e+00 4.133551e-02 1.655597e+01 > Electronic dipole moment: 26 6.486643e+00 -2.004086e-01 -4.388682e-02 6.489887e+00 1.648741e+01 -5.093881e-01 -1.115492e-01 1.649565e+01 > Electronic dipole moment: 27 6.659978e+00 -1.925983e-01 -7.228451e-03 6.662766e+00 1.692798e+01 -4.895363e-01 -1.837289e-02 1.693507e+01 > Electronic dipole moment: 28 6.687851e+00 -1.798320e-01 6.586667e-03 6.690272e+00 1.699883e+01 -4.570873e-01 1.674164e-02 1.700498e+01 > Electronic dipole moment: 29 6.727622e+00 -1.615729e-01 3.271136e-03 6.729563e+00 1.709991e+01 -4.106775e-01 8.314399e-03 1.710485e+01 > Electronic dipole moment: 30 6.741719e+00 -1.562080e-01 6.092788e-03 6.743531e+00 1.713574e+01 -3.970411e-01 1.548633e-02 1.714035e+01 > Electronic dipole moment: 31 5.767535e+00 -5.291236e-01 -1.115509e-01 5.792830e+00 1.465962e+01 -1.344898e+00 -2.835342e-01 1.472391e+01 > Electronic dipole moment: 32 6.110616e+00 -6.013684e-01 5.444613e-02 6.140377e+00 1.553164e+01 -1.528526e+00 1.383883e-01 1.560729e+01 > Electronic dipole moment: 33 5.930310e+00 7.756362e-01 1.057962e-02 5.980828e+00 1.507335e+01 1.971471e+00 2.689071e-02 1.520175e+01 > Electronic dipole moment: 34 5.391590e+00 -6.262786e-01 -1.296366e-01 5.429390e+00 1.370406e+01 -1.591842e+00 -3.295035e-01 1.380013e+01 > Electronic dipole moment: 35 5.395385e+00 -6.219411e-01 -1.295354e-01 5.432658e+00 1.371370e+01 -1.580817e+00 -3.292461e-01 1.380844e+01 > Electronic dipole moment: 36 5.806209e+00 -6.418186e-01 6.407552e-02 5.841926e+00 1.475791e+01 -1.631341e+00 1.628638e-01 1.484870e+01 > Electronic dipole moment: 37 5.813168e+00 -6.423283e-01 6.447147e-02 5.848902e+00 1.477560e+01 -1.632636e+00 1.638702e-01 1.486643e+01 > Electronic dipole moment: 38 5.648281e+00 8.753113e-01 1.794372e-02 5.715730e+00 1.435650e+01 2.224820e+00 4.560841e-02 1.452794e+01 > Electronic dipole moment: 39 5.653314e+00 8.802653e-01 1.830374e-02 5.721465e+00 1.436929e+01 2.237412e+00 4.652347e-02 1.454252e+01 > Electronic dipole moment: 40 6.092324e+00 -5.764497e-01 -1.169735e-01 6.120652e+00 1.548515e+01 -1.465189e+00 -2.973169e-01 1.555715e+01 > Electronic dipole moment: 41 6.421323e+00 -6.320039e-01 6.006677e-02 6.452629e+00 1.632138e+01 -1.606394e+00 1.526745e-01 1.640095e+01 > Electronic dipole moment: 42 6.277760e+00 7.611760e-01 1.156388e-02 6.323748e+00 1.595648e+01 1.934717e+00 2.939247e-02 1.607337e+01 > Electronic dipole moment: 43 7.420325e+00 -1.533435e-01 5.532925e-03 7.421912e+00 1.886059e+01 -3.897604e-01 1.406330e-02 1.886462e+01 > Electronic dipole moment: 44 7.484603e+00 -1.688622e-01 9.253230e-03 7.486513e+00 1.902397e+01 -4.292049e-01 2.351937e-02 1.902882e+01 > Electronic dipole moment: 45 7.481554e+00 -1.672483e-01 4.969306e-03 7.483424e+00 1.901622e+01 -4.251028e-01 1.263072e-02 1.902097e+01 > Electronic dipole moment: 46 5.346808e+00 -3.172460e-01 -7.034193e-02 5.356673e+00 1.359023e+01 -8.063591e-01 -1.787914e-01 1.361531e+01 > Electronic dipole moment: 47 5.740638e+00 -6.333359e-01 -1.307286e-01 5.776948e+00 1.459125e+01 -1.609780e+00 -3.322789e-01 1.468354e+01 > Electronic dipole moment: 48 6.155276e+00 -6.548061e-01 6.301025e-02 6.190328e+00 1.564515e+01 -1.664352e+00 1.601561e-01 1.573425e+01 > Electronic dipole moment: 49 5.998716e+00 8.632891e-01 1.634418e-02 6.060538e+00 1.524722e+01 2.194262e+00 4.154276e-02 1.540436e+01 < Transition dipole moment: 0 -> 1 -1.034246e-01 -1.177511e-01 -8.204567e-02 1.768996e-01 -2.628791e-01 -2.992935e-01 -2.085393e-01 4.496339e-01 < Transition dipole moment: 0 -> 2 -1.144361e-01 -2.859516e-01 -1.321022e+00 1.356453e+00 -2.908676e-01 -7.268165e-01 -3.357704e+00 3.447759e+00 < Transition dipole moment: 0 -> 3 1.538229e-01 1.299995e+00 -2.699943e-01 1.336617e+00 3.909789e-01 3.304259e+00 -6.862571e-01 3.397343e+00 < Transition dipole moment: 0 -> 4 6.400098e-03 -6.329902e-02 2.015093e-01 2.113143e-01 1.626743e-02 -1.608901e-01 5.121857e-01 5.371075e-01 < Transition dipole moment: 0 -> 5 -6.361793e-02 -7.340469e-02 -1.499964e-01 1.787020e-01 -1.617007e-01 -1.865762e-01 -3.812530e-01 4.542154e-01 < Transition dipole moment: 0 -> 6 1.309307e-02 -5.038114e-02 6.409666e-02 8.257160e-02 3.327927e-02 -1.280561e-01 1.629175e-01 2.098761e-01 < Transition dipole moment: 0 -> 7 -3.831442e-02 -3.424918e-02 1.444767e-01 1.533445e-01 -9.738556e-02 -8.705275e-02 3.672233e-01 3.897628e-01 < Transition dipole moment: 0 -> 8 1.533597e+00 -2.860780e-01 -1.516621e-01 1.567406e+00 3.898015e+00 -7.271379e-01 -3.854867e-01 3.983949e+00 < Transition dipole moment: 0 -> 9 -1.600855e-01 -1.226757e-01 -6.811610e-01 7.103922e-01 -4.068968e-01 -3.118105e-01 -1.731339e+00 1.805637e+00 < Transition dipole moment: 0 -> 10 -1.625732e-01 -5.944126e-01 1.158167e-01 6.270326e-01 -4.132199e-01 -1.510846e+00 2.943766e-01 1.593758e+00 < Transition dipole moment: 0 -> 11 7.031408e-02 1.743859e-01 -6.266556e-02 1.981956e-01 1.787206e-01 4.432449e-01 -1.592800e-01 5.037630e-01 < Transition dipole moment: 0 -> 12 -5.956327e-02 -6.323369e-02 -2.018340e-01 2.197345e-01 -1.513948e-01 -1.607240e-01 -5.130109e-01 5.585095e-01 < Transition dipole moment: 0 -> 13 9.656737e-03 -2.847190e-02 7.011119e-02 7.628552e-02 2.454498e-02 -7.236837e-02 1.782049e-01 1.938985e-01 < Transition dipole moment: 0 -> 14 6.297123e-03 1.796989e-02 -5.205520e-03 1.974001e-02 1.600569e-02 4.567491e-02 -1.323112e-02 5.017411e-02 < Transition dipole moment: 0 -> 15 -9.645541e-04 1.844958e-03 -9.713889e-03 9.934479e-03 -2.451652e-03 4.689415e-03 -2.469025e-02 2.525093e-02 < Transition dipole moment: 0 -> 16 2.789934e-02 -1.365983e-01 -5.869222e-01 6.032538e-01 7.091307e-02 -3.471982e-01 -1.491808e+00 1.533319e+00 < Transition dipole moment: 0 -> 17 3.523866e-03 -6.499421e-01 1.489922e-01 6.668101e-01 8.956777e-03 -1.651988e+00 3.787005e-01 1.694863e+00 < Transition dipole moment: 0 -> 18 -1.810084e-02 9.776992e-03 -3.441226e-03 2.085838e-02 -4.600775e-02 2.485064e-02 -8.746726e-03 5.301672e-02 < Transition dipole moment: 0 -> 19 -8.241570e-02 -3.147858e-02 6.996568e-02 1.125986e-01 -2.094799e-01 -8.001059e-02 1.778351e-01 2.861972e-01 < Transition dipole moment: 0 -> 20 4.898089e-03 5.743028e-02 -1.082991e-02 5.864738e-02 1.244970e-02 1.459733e-01 -2.752689e-02 1.490668e-01 < Transition dipole moment: 0 -> 21 3.924934e-01 7.892660e-02 6.550142e-02 4.056734e-01 9.976188e-01 2.006115e-01 1.664880e-01 1.031119e+00 < Transition dipole moment: 0 -> 22 -2.658082e-02 7.891303e-03 -5.062098e-04 2.773209e-02 -6.756171e-02 2.005770e-02 -1.286657e-03 7.048795e-02 < Transition dipole moment: 0 -> 23 -2.809889e-02 -4.106212e-04 9.946012e-03 2.981006e-02 -7.142028e-02 -1.043695e-03 2.528025e-02 7.576963e-02 < Transition dipole moment: 0 -> 24 -3.642107e-05 -1.572251e-02 -1.297820e-01 1.307308e-01 -9.257315e-05 -3.996264e-02 -3.298729e-01 3.322847e-01 < Transition dipole moment: 0 -> 25 1.449327e-03 -5.168553e-02 1.205186e-01 1.311421e-01 3.683824e-03 -1.313715e-01 3.063279e-01 3.333299e-01 < Transition dipole moment: 0 -> 26 9.428948e-03 -1.079166e-01 -1.177407e-01 1.599930e-01 2.396600e-02 -2.742966e-01 -2.992671e-01 4.066618e-01 < Transition dipole moment: 0 -> 27 7.900952e-03 7.883630e-02 2.508969e-02 8.310884e-02 2.008222e-02 2.003819e-01 6.377165e-02 2.112417e-01 < Transition dipole moment: 0 -> 28 -5.405092e-02 2.602982e-01 6.900413e-01 7.394820e-01 -1.373838e-01 6.616122e-01 1.753910e+00 1.879576e+00 < Transition dipole moment: 0 -> 29 -4.382705e-02 5.756878e-01 -2.585906e-01 6.326187e-01 -1.113973e-01 1.463253e+00 -6.572720e-01 1.607957e+00 < Transition dipole moment: 0 -> 30 -1.513147e-01 -2.063637e-01 -1.645781e-01 3.042500e-01 -3.846037e-01 -5.245244e-01 -4.183159e-01 7.733266e-01 < Transition dipole moment: 0 -> 31 -1.132424e-02 -3.917168e-03 1.013536e-01 1.020595e-01 -2.878335e-02 -9.956449e-03 2.576153e-01 2.594094e-01 < Transition dipole moment: 0 -> 32 -6.306360e-03 -8.894748e-04 4.654374e-02 4.697746e-02 -1.602917e-02 -2.260820e-03 1.183024e-01 1.194048e-01 < Transition dipole moment: 0 -> 33 -9.292644e-03 -1.883291e-01 1.238983e-01 2.256214e-01 -2.361955e-02 -4.786849e-01 3.149182e-01 5.734724e-01 < Transition dipole moment: 0 -> 34 1.972912e-02 3.507856e-01 -6.355776e-02 3.570426e-01 5.014643e-02 8.916084e-01 -1.615477e-01 9.075119e-01 < Transition dipole moment: 0 -> 35 -3.410345e-03 -3.217028e-02 -2.528014e-01 2.548630e-01 -8.668233e-03 -8.176871e-02 -6.425573e-01 6.477972e-01 < Transition dipole moment: 0 -> 36 -5.031876e-02 -4.508037e-03 -1.050846e-03 5.053123e-02 -1.278976e-01 -1.145829e-02 -2.670986e-03 1.284376e-01 < Transition dipole moment: 0 -> 37 -2.507290e-02 1.623207e-03 3.874647e-03 2.542239e-02 -6.372897e-02 4.125782e-03 9.848373e-03 6.461729e-02 < Transition dipole moment: 0 -> 38 6.011935e-02 7.090157e-03 -1.865881e-03 6.056475e-02 1.528082e-01 1.802138e-02 -4.742599e-03 1.539403e-01 < Transition dipole moment: 0 -> 39 1.075702e+00 -3.519867e-02 -1.317100e-02 1.076358e+00 2.734162e+00 -8.946611e-02 -3.347736e-02 2.735830e+00 < Transition dipole moment: 0 -> 40 -9.427517e-02 -3.293323e-03 -1.035313e-02 9.489911e-02 -2.396236e-01 -8.370795e-03 -2.631502e-02 2.412095e-01 < Transition dipole moment: 0 -> 41 7.636499e-02 -1.492923e-03 8.921621e-04 7.638479e-02 1.941005e-01 -3.794633e-03 2.267650e-03 1.941508e-01 < Transition dipole moment: 0 -> 42 -7.221378e-02 1.047948e-02 4.842015e-03 7.313067e-02 -1.835492e-01 2.663618e-02 1.230718e-02 1.858797e-01 < Transition dipole moment: 0 -> 43 1.038502e+00 -1.397401e-02 6.497921e-03 1.038617e+00 2.639610e+00 -3.551840e-02 1.651607e-02 2.639900e+00 < Transition dipole moment: 0 -> 44 -1.293768e-01 -7.684017e-02 -2.331096e-01 2.774578e-01 -3.288431e-01 -1.953083e-01 -5.925056e-01 7.052276e-01 < Transition dipole moment: 0 -> 45 -1.215259e-01 -2.027882e-01 6.893499e-02 2.462592e-01 -3.088880e-01 -5.154362e-01 1.752153e-01 6.259287e-01 < Transition dipole moment: 0 -> 46 4.452928e-02 -1.281350e-02 -2.002373e-02 5.047764e-02 1.131822e-01 -3.256868e-02 -5.089525e-02 1.283014e-01 < Transition dipole moment: 0 -> 47 -7.686087e-01 4.122989e-02 1.429970e-02 7.698466e-01 -1.953609e+00 1.047960e-01 3.634622e-02 1.956755e+00 < Transition dipole moment: 0 -> 48 -1.798839e-01 1.300198e-02 2.432364e-02 1.819860e-01 -4.572194e-01 3.304775e-02 6.182454e-02 4.625624e-01 < Transition dipole moment: 0 -> 49 3.194130e-03 1.682363e-02 -5.440502e-03 1.796764e-02 8.118670e-03 4.276142e-02 -1.382838e-02 4.566920e-02 > Transition dipole moment: 0 -> 1 -1.533393e-03 4.099767e-05 4.846205e-06 1.533948e-03 -3.897496e-03 1.042057e-04 1.231783e-05 3.898909e-03 > Transition dipole moment: 0 -> 2 -1.003423e-01 2.549512e-03 3.925591e-04 1.003755e-01 -2.550447e-01 6.480214e-03 9.977858e-04 2.551290e-01 > Transition dipole moment: 0 -> 3 -2.949475e-02 4.097659e-04 -4.005092e-03 2.976825e-02 -7.496819e-02 1.041521e-03 -1.017993e-02 7.566336e-02 > Transition dipole moment: 0 -> 4 -1.094390e+00 2.769583e-02 -5.620504e-03 1.094754e+00 -2.781662e+00 7.039578e-02 -1.428590e-02 2.782589e+00 > Transition dipole moment: 0 -> 5 1.517124e-01 -1.588184e-01 5.622905e-02 2.267193e-01 3.856146e-01 -4.036763e-01 1.429200e-01 5.762632e-01 > Transition dipole moment: 0 -> 6 8.503079e-02 -6.724792e-02 -1.463874e-01 1.821587e-01 2.161268e-01 -1.709272e-01 -3.720798e-01 4.630014e-01 > Transition dipole moment: 0 -> 7 -8.436683e-02 1.140821e-03 4.197735e-03 8.447890e-02 -2.144391e-01 2.899679e-03 1.066958e-02 2.147240e-01 > Transition dipole moment: 0 -> 8 -7.353789e-02 -1.574891e-03 -4.631844e-03 7.370044e-02 -1.869147e-01 -4.002975e-03 -1.177298e-02 1.873279e-01 > Transition dipole moment: 0 -> 9 2.971585e-02 -3.999807e-03 3.960140e-04 2.998645e-02 7.553018e-02 -1.016650e-02 1.006567e-03 7.621797e-02 > Transition dipole moment: 0 -> 10 4.395971e-03 -6.384861e-03 3.650237e-03 8.568270e-03 1.117345e-02 -1.622870e-02 9.277980e-03 2.177837e-02 > Transition dipole moment: 0 -> 11 1.206261e-03 -1.759438e-03 -7.976891e-03 8.257207e-03 3.066011e-03 -4.472045e-03 -2.027524e-02 2.098773e-02 > Transition dipole moment: 0 -> 12 -5.526190e-03 -7.414866e-03 -4.813258e-02 4.901290e-02 -1.404618e-02 -1.884671e-02 -1.223408e-01 1.245784e-01 > Transition dipole moment: 0 -> 13 1.396291e-01 6.589204e-01 -7.911956e-02 6.781831e-01 3.549018e-01 1.674809e+00 -2.011019e-01 1.723770e+00 > Transition dipole moment: 0 -> 14 -9.320390e-03 4.173465e-02 7.571026e-04 4.276942e-02 -2.369007e-02 1.060789e-01 1.924363e-03 1.087091e-01 > Transition dipole moment: 0 -> 15 -4.984525e-03 1.081585e-01 -1.354278e-02 1.091170e-01 -1.266940e-02 2.749116e-01 -3.442231e-02 2.773478e-01 > Transition dipole moment: 0 -> 16 2.268419e-02 -2.970087e-02 2.873346e-02 4.714155e-02 5.765747e-02 -7.549209e-02 7.303319e-02 1.198219e-01 > Transition dipole moment: 0 -> 17 -1.002082e-01 1.005435e-01 2.431938e-02 1.440212e-01 -2.547039e-01 2.555562e-01 6.181372e-02 3.660655e-01 > Transition dipole moment: 0 -> 18 1.952026e-02 -1.942681e-02 1.827269e-02 3.305045e-02 4.961556e-02 -4.937804e-02 4.644455e-02 8.400589e-02 > Transition dipole moment: 0 -> 19 -1.356312e-01 2.526453e-01 -7.159401e-02 2.955523e-01 -3.447402e-01 6.421604e-01 -1.819739e-01 7.512192e-01 > Transition dipole moment: 0 -> 20 -3.130633e-02 5.709883e-02 7.147087e-02 9.668737e-02 -7.957276e-02 1.451308e-01 1.816609e-01 2.457548e-01 > Transition dipole moment: 0 -> 21 -8.889792e-02 6.144887e-02 2.356496e-01 2.592480e-01 -2.259560e-01 1.561875e-01 5.989617e-01 6.589429e-01 > Transition dipole moment: 0 -> 22 4.404821e-01 -7.333923e-02 7.090306e-03 4.466021e-01 1.119594e+00 -1.864098e-01 1.802176e-02 1.135149e+00 > Transition dipole moment: 0 -> 23 -7.476559e-02 9.956085e-03 1.425929e-01 1.613126e-01 -1.900352e-01 2.530585e-02 3.624351e-01 4.100158e-01 > Transition dipole moment: 0 -> 24 -6.305063e-03 2.207072e-03 -3.034284e-02 3.106948e-02 -1.602587e-02 5.609818e-03 -7.712382e-02 7.897076e-02 > Transition dipole moment: 0 -> 25 3.985989e-02 -6.387978e-02 -9.412216e-03 7.588166e-02 1.013137e-01 -1.623662e-01 -2.392347e-02 1.928720e-01 > Transition dipole moment: 0 -> 26 3.146205e-01 -8.731653e-02 -2.813762e-02 3.277224e-01 7.996857e-01 -2.219365e-01 -7.151871e-02 8.329874e-01 > Transition dipole moment: 0 -> 27 5.892113e-02 1.681926e-02 4.425365e-03 6.143428e-02 1.497626e-01 4.275030e-02 1.124816e-02 1.561504e-01 > Transition dipole moment: 0 -> 28 1.131445e-02 -4.850339e-03 -8.425402e-02 8.514860e-02 2.875847e-02 -1.232833e-02 -2.141524e-01 2.164262e-01 > Transition dipole moment: 0 -> 29 4.058907e-02 4.215930e-03 -6.086668e-03 4.125887e-02 1.031671e-01 1.071583e-02 -1.547077e-02 1.048696e-01 > Transition dipole moment: 0 -> 30 -2.986929e-03 -5.472017e-03 -2.090024e-02 2.181020e-02 -7.592019e-03 -1.390848e-02 -5.312312e-02 5.543600e-02 > Transition dipole moment: 0 -> 31 3.373330e-01 -5.236014e-04 2.653946e-03 3.373439e-01 8.574152e-01 -1.330862e-03 6.745660e-03 8.574428e-01 > Transition dipole moment: 0 -> 32 -2.409604e-02 -1.076651e-03 8.235134e-02 8.581096e-02 -6.124603e-02 -2.736575e-03 2.093163e-01 2.181098e-01 > Transition dipole moment: 0 -> 33 9.318457e-02 -6.431103e-02 -8.124911e-03 1.135134e-01 2.368516e-01 -1.634624e-01 -2.065147e-02 2.885223e-01 > Transition dipole moment: 0 -> 34 1.831364e-02 1.023065e-02 1.213447e-01 1.231446e-01 4.654864e-02 2.600372e-02 3.084275e-01 3.130024e-01 > Transition dipole moment: 0 -> 35 2.900663e-02 3.689928e-02 -1.617969e-02 4.964598e-02 7.372751e-02 9.378863e-02 -4.112467e-02 1.261875e-01 > Transition dipole moment: 0 -> 36 6.590386e-02 2.666453e-02 3.991452e-03 7.120567e-02 1.675109e-01 6.777449e-02 1.014526e-02 1.809868e-01 > Transition dipole moment: 0 -> 37 2.936369e-02 1.421139e-02 -1.746472e-02 3.700279e-02 7.463507e-02 3.612177e-02 -4.439091e-02 9.405173e-02 > Transition dipole moment: 0 -> 38 -5.490170e-04 2.051315e-03 1.492551e-03 2.595577e-03 -1.395462e-03 5.213923e-03 3.793687e-03 6.597300e-03 > Transition dipole moment: 0 -> 39 -2.871046e-02 1.648771e-02 1.334892e-04 3.310820e-02 -7.297474e-02 4.190759e-02 3.392957e-04 8.415268e-02 > Transition dipole moment: 0 -> 40 -6.490790e-01 -5.811980e-02 3.242310e-03 6.516839e-01 -1.649794e+00 -1.477258e-01 8.241131e-03 1.656416e+00 > Transition dipole moment: 0 -> 41 6.750627e-02 4.873729e-03 -1.869713e-01 1.988444e-01 1.715839e-01 1.238779e-02 -4.752337e-01 5.054122e-01 > Transition dipole moment: 0 -> 42 -2.887486e-01 2.795507e-01 1.002024e-03 4.019021e-01 -7.339258e-01 7.105471e-01 2.546892e-03 1.021534e+00 > Transition dipole moment: 0 -> 43 3.972668e-01 -2.183662e-02 -5.737008e-03 3.979078e-01 1.009752e+00 -5.550317e-02 -1.458202e-02 1.011381e+00 > Transition dipole moment: 0 -> 44 -1.453470e-02 1.274286e-01 -8.023639e-02 1.512851e-01 -3.694353e-02 3.238913e-01 -2.039406e-01 3.845285e-01 > Transition dipole moment: 0 -> 45 -1.333288e-02 7.679994e-02 1.343592e-01 1.553332e-01 -3.388880e-02 1.952060e-01 3.415071e-01 3.948176e-01 > Transition dipole moment: 0 -> 46 1.474821e-02 4.645437e-02 5.025416e-01 5.048996e-01 3.748622e-02 1.180752e-01 1.277334e+00 1.283327e+00 > Transition dipole moment: 0 -> 47 -4.288363e-01 -4.802828e-02 -2.739357e-03 4.315262e-01 -1.089993e+00 -1.220757e-01 -6.962752e-03 1.096830e+00 > Transition dipole moment: 0 -> 48 3.957634e-02 4.282571e-03 -1.415931e-01 1.470824e-01 1.005930e-01 1.088521e-02 -3.598937e-01 3.738461e-01 > Transition dipole moment: 0 -> 49 -1.441346e-01 2.053589e-01 -4.192227e-03 2.509276e-01 -3.663537e-01 5.219704e-01 -1.065558e-02 6.377944e-01 < Core repulsion: 2.186739e+01 5.950468e+02 > Core repulsion: 2.187415e+01 5.952307e+02 < (inc. core rep.): -1.185610e+01 -3.226235e+02 > (inc. core rep.): 3.870692e+00 1.053277e+02 < Atom coordinates: 0 C 6.664489e-04 4.073717e-02 -2.090165e-03 3.526696e-04 2.155718e-02 -1.106068e-03 < Atom coordinates: 1 C 2.823539e+00 -2.540325e-02 1.689287e-03 1.494153e+00 -1.344282e-02 8.939322e-04 < Atom coordinates: 2 H -6.607377e-01 1.970337e+00 -2.004391e-04 -3.496473e-01 1.042657e+00 -1.060678e-04 < Atom coordinates: 3 H -6.949418e-01 -9.806598e-01 -1.740638e+00 -3.677473e-01 -5.189428e-01 -9.211061e-01 < Atom coordinates: 4 H -6.985322e-01 -9.812267e-01 1.701687e+00 -3.696473e-01 -5.192428e-01 9.004939e-01 < Atom coordinates: 5 H 3.513264e+00 9.010512e-01 -1.693724e+00 1.859139e+00 4.768157e-01 -8.962799e-01 < Atom coordinates: 6 H 3.425964e+00 9.898974e-01 1.769490e+00 1.812942e+00 5.238311e-01 9.363737e-01 < Atom coordinates: 7 H 3.515557e+00 -1.962562e+00 -2.090165e-03 1.860353e+00 -1.038543e+00 -1.106068e-03 > Atom coordinates: 0 C 1.726483e-03 3.828884e-02 1.023135e-03 9.136155e-04 2.026158e-02 5.414196e-04 > Atom coordinates: 1 C 2.824599e+00 -2.785157e-02 4.802587e-03 1.494714e+00 -1.473842e-02 2.541420e-03 > Atom coordinates: 2 H -6.596777e-01 1.967888e+00 2.912861e-03 -3.490864e-01 1.041362e+00 1.541420e-03 > Atom coordinates: 3 H -6.938817e-01 -9.831081e-01 -1.737525e+00 -3.671864e-01 -5.202384e-01 -9.194586e-01 > Atom coordinates: 4 H -7.160905e-01 -9.951642e-01 1.622340e+00 -3.789388e-01 -5.266182e-01 8.585053e-01 > Atom coordinates: 5 H 3.501310e+00 9.831519e-01 -1.701053e+00 1.852814e+00 5.202616e-01 -9.001586e-01 > Atom coordinates: 6 H 3.427024e+00 9.874491e-01 1.772603e+00 1.813503e+00 5.225355e-01 9.380212e-01 > Atom coordinates: 7 H 3.516617e+00 -1.965010e+00 1.023135e-03 1.860914e+00 -1.039838e+00 5.414196e-04 < Transition Rate: 0.600000 > Transition Rate: 0.400000 MPI processes: 1 MKL_NUM_THREADS:2 OMP_NUM_THREADS:2 command: ../src/molds < c2h6_pm3_directCIS_singlet_MC.in > temp.dat command: diff c2h6_pm3_directCIS_singlet_MC.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < Energy of MO: 0 occ -1.267346e+00 -3.448652e+01 < Energy of MO: 1 occ -8.274441e-01 -2.251608e+01 < Energy of MO: 2 occ -5.676823e-01 -1.544755e+01 < Energy of MO: 3 occ -5.623206e-01 -1.530165e+01 < Energy of MO: 4 occ -4.990213e-01 -1.357917e+01 < Energy of MO: 5 occ -4.428108e-01 -1.204959e+01 < Energy of MO: 6 occ -4.364713e-01 -1.187708e+01 < Energy of MO: 7 unocc 1.458240e-01 3.968104e+00 < Energy of MO: 8 unocc 1.466731e-01 3.991211e+00 < Energy of MO: 9 unocc 1.509548e-01 4.107723e+00 < Energy of MO: 10 unocc 1.540652e-01 4.192360e+00 < Energy of MO: 11 unocc 1.736394e-01 4.725006e+00 < Energy of MO: 12 unocc 1.783150e-01 4.852237e+00 < Energy of MO: 13 unocc 1.840269e-01 5.007667e+00 > Energy of MO: 0 occ -3.510045e+00 -9.551394e+01 > Energy of MO: 1 occ -3.065410e+00 -8.341473e+01 > Energy of MO: 2 occ -2.785450e+00 -7.579655e+01 > Energy of MO: 3 occ -2.783610e+00 -7.574649e+01 > Energy of MO: 4 occ -2.689211e+00 -7.317775e+01 > Energy of MO: 5 occ -2.630753e+00 -7.158701e+01 > Energy of MO: 6 occ -2.562924e+00 -6.974127e+01 > Energy of MO: 7 unocc -2.502274e+00 -6.809087e+01 > Energy of MO: 8 unocc -2.483355e+00 -6.757607e+01 > Energy of MO: 9 unocc -2.481353e+00 -6.752159e+01 > Energy of MO: 10 unocc -2.419834e+00 -6.584756e+01 > Energy of MO: 11 unocc -2.080647e+00 -5.661773e+01 > Energy of MO: 12 unocc -2.024323e+00 -5.508507e+01 > Energy of MO: 13 unocc -2.005299e+00 -5.456740e+01 < Electronic energy(SCF): -1.212596e+01 -3.299667e+02 > Electronic energy(SCF): 4.144028e+00 1.127656e+02 < Total Dipole moment(SCF): -1.756247e-02 -3.270272e-02 -1.363573e-02 3.954543e-02 -4.463936e-02 -8.312204e-02 -3.465858e-02 1.005145e-01 > Total Dipole moment(SCF): 6.569508e+00 -1.642166e-01 -1.821230e-02 6.571585e+00 1.669803e+01 -4.173971e-01 -4.629105e-02 1.670331e+01 < Electronic Dipole moment(SCF): 1.012444e-02 -2.136713e-02 5.086683e-04 2.364989e-02 2.573377e-02 -5.430985e-02 1.292906e-03 6.011205e-02 > Electronic Dipole moment(SCF): 6.597195e+00 -1.528810e-01 -4.067894e-03 6.598967e+00 1.676840e+01 -3.885849e-01 -1.033956e-02 1.677291e+01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.174044e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.159704e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 4.160154e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 3.677095e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 3.744781e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 3.752872e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 3.744436e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 4.258139e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -6.642274e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.524534e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Excitation energies: 1 2.692493e-01 7.326706e+00 -6.090879e-01 (6 -> 8) < Excitation energies: 2 2.853618e-01 7.765152e+00 8.573696e-01 (6 -> 7) < Excitation energies: 3 2.895809e-01 7.879962e+00 -7.894735e-01 (5 -> 7) < Excitation energies: 4 2.934327e-01 7.984775e+00 7.664218e-01 (6 -> 10) < Excitation energies: 5 2.951240e-01 8.030797e+00 5.755698e-01 (6 -> 12) < Excitation energies: 6 3.012362e-01 8.197119e+00 5.901889e-01 (5 -> 13) < Excitation energies: 7 3.232280e-01 8.795551e+00 7.109278e-01 (6 -> 9) < Excitation energies: 8 3.247585e-01 8.837200e+00 8.508117e-01 (4 -> 7) < Excitation energies: 9 3.350517e-01 9.117294e+00 8.497680e-01 (6 -> 11) < Excitation energies: 10 3.402924e-01 9.259902e+00 8.920155e-01 (5 -> 11) < Excitation energies: 11 3.425944e-01 9.322544e+00 5.908558e-01 (5 -> 9) < Excitation energies: 12 3.464747e-01 9.428131e+00 5.803904e-01 (5 -> 8) < Excitation energies: 13 3.490881e-01 9.499246e+00 6.903454e-01 (5 -> 12) < Excitation energies: 14 3.606868e-01 9.814866e+00 5.942548e-01 (6 -> 12) < Excitation energies: 15 3.618430e-01 9.846328e+00 6.409886e-01 (6 -> 13) < Excitation energies: 16 3.879885e-01 1.055779e+01 8.831510e-01 (4 -> 8) < Excitation energies: 17 3.940770e-01 1.072347e+01 8.997927e-01 (4 -> 9) < Excitation energies: 18 4.002150e-01 1.089049e+01 8.967807e-01 (4 -> 10) < Excitation energies: 19 4.018487e-01 1.093495e+01 9.719655e-01 (4 -> 12) < Excitation energies: 20 4.052586e-01 1.102774e+01 9.665813e-01 (4 -> 13) < Excitation energies: 21 4.123003e-01 1.121935e+01 8.585628e-01 (4 -> 11) < Excitation energies: 22 4.336865e-01 1.180131e+01 -7.758796e-01 (3 -> 7) < Excitation energies: 23 4.391969e-01 1.195125e+01 7.673005e-01 (2 -> 7) < Excitation energies: 24 4.635314e-01 1.261343e+01 8.269670e-01 (3 -> 8) < Excitation energies: 25 4.691340e-01 1.276589e+01 7.569170e-01 (3 -> 9) < Excitation energies: 26 4.719833e-01 1.284342e+01 7.527175e-01 (2 -> 8) < Excitation energies: 27 4.755831e-01 1.294138e+01 8.423186e-01 (2 -> 9) < Excitation energies: 28 4.765290e-01 1.296712e+01 8.264832e-01 (3 -> 10) < Excitation energies: 29 4.811608e-01 1.309316e+01 6.626313e-01 (2 -> 10) < Excitation energies: 30 4.873764e-01 1.326229e+01 5.356953e-01 (3 -> 12) < Excitation energies: 31 4.887782e-01 1.330044e+01 7.903449e-01 (3 -> 11) < Excitation energies: 32 4.931974e-01 1.342069e+01 8.266399e-01 (2 -> 11) < Excitation energies: 33 4.949827e-01 1.346927e+01 -7.421999e-01 (2 -> 12) < Excitation energies: 34 5.032875e-01 1.369526e+01 7.210432e-01 (2 -> 13) < Excitation energies: 35 5.036422e-01 1.370491e+01 6.324255e-01 (3 -> 13) < Excitation energies: 36 7.092532e-01 1.929992e+01 9.173550e-01 (1 -> 7) < Excitation energies: 37 7.140467e-01 1.943036e+01 9.307018e-01 (1 -> 8) < Excitation energies: 38 7.171695e-01 1.951533e+01 9.462074e-01 (1 -> 9) < Excitation energies: 39 7.269535e-01 1.978157e+01 9.547449e-01 (1 -> 10) < Excitation energies: 40 7.439535e-01 2.024417e+01 9.833087e-01 (1 -> 12) < Excitation energies: 41 7.468233e-01 2.032226e+01 9.741888e-01 (1 -> 11) < Excitation energies: 42 7.477853e-01 2.034844e+01 9.754320e-01 (1 -> 13) < Excitation energies: 43 1.107625e+00 3.014025e+01 -7.755024e-01 (0 -> 7) < Excitation energies: 44 1.149009e+00 3.126638e+01 9.354525e-01 (0 -> 8) < Excitation energies: 45 1.152999e+00 3.137495e+01 9.464152e-01 (0 -> 9) < Excitation energies: 46 1.162344e+00 3.162924e+01 9.557928e-01 (0 -> 10) < Excitation energies: 47 1.171343e+00 3.187412e+01 8.386448e-01 (0 -> 11) < Excitation energies: 48 1.176330e+00 3.200982e+01 9.933799e-01 (0 -> 12) < Excitation energies: 49 1.181425e+00 3.214846e+01 9.928423e-01 (0 -> 13) > Excitation energies: 1 -5.303959e-02 -1.443292e+00 1.214425e-03 (6 -> 7) > Excitation energies: 2 -3.826123e-02 -1.041149e+00 2.816008e-02 (6 -> 7) > Excitation energies: 3 -1.758898e-02 -4.786244e-01 1.979767e-02 (6 -> 8) > Excitation energies: 4 2.750948e-02 7.485770e-01 9.723150e-01 (6 -> 7) > Excitation energies: 5 4.169096e-02 1.134478e+00 9.453740e-01 (6 -> 8) > Excitation energies: 6 4.277136e-02 1.163877e+00 9.455202e-01 (6 -> 9) > Excitation energies: 7 8.157242e-02 2.219716e+00 2.220605e-02 (6 -> 7) > Excitation energies: 8 8.445842e-02 2.298249e+00 9.613951e-02 (6 -> 7) > Excitation energies: 9 1.545061e-01 4.204360e+00 8.909494e-02 (6 -> 11) > Excitation energies: 10 1.907243e-01 5.189914e+00 3.785990e-02 (6 -> 8) > Excitation energies: 11 1.923020e-01 5.232845e+00 3.954327e-02 (6 -> 9) > Excitation energies: 12 2.036665e-01 5.542093e+00 1.598197e-01 (6 -> 10) > Excitation energies: 13 2.584249e-01 7.032155e+00 9.194840e-01 (5 -> 11) > Excitation energies: 14 2.780443e-01 7.566032e+00 5.325486e-02 (5 -> 11) > Excitation energies: 15 2.810220e-01 7.647060e+00 1.089223e-01 (5 -> 11) > Excitation energies: 16 2.986250e-01 8.126066e+00 3.951398e-01 (5 -> 12) > Excitation energies: 17 2.998558e-01 8.159556e+00 7.280660e-01 (5 -> 12) > Excitation energies: 18 3.007711e-01 8.184463e+00 -1.782898e-01 (5 -> 13) > Excitation energies: 19 3.009903e-01 8.190428e+00 4.142595e-01 (5 -> 12) > Excitation energies: 20 3.025964e-01 8.234133e+00 4.004886e-01 (5 -> 13) > Excitation energies: 21 3.030874e-01 8.247495e+00 5.716154e-01 (5 -> 13) > Excitation energies: 22 3.391970e-01 9.230093e+00 5.650921e-01 (6 -> 11) > Excitation energies: 23 3.492974e-01 9.504943e+00 9.277702e-01 (6 -> 12) > Excitation energies: 24 3.623146e-01 9.859161e+00 8.841939e-02 (5 -> 10) > Excitation energies: 25 3.682891e-01 1.002174e+01 8.816883e-01 (6 -> 13) > Excitation energies: 26 4.117865e-01 1.120537e+01 6.117353e-01 (6 -> 11) > Excitation energies: 27 4.886518e-01 1.329700e+01 2.652807e-01 (4 -> 11) > Excitation energies: 28 5.310270e-01 1.445009e+01 1.724768e-01 (4 -> 12) > Excitation energies: 29 5.483104e-01 1.492040e+01 8.499975e-02 (4 -> 11) > Excitation energies: 30 5.494074e-01 1.495026e+01 4.540571e-02 (4 -> 11) > Excitation energies: 31 5.599053e-01 1.523592e+01 9.224381e-01 (4 -> 11) > Excitation energies: 32 5.870227e-01 1.597383e+01 9.215673e-01 (4 -> 12) > Excitation energies: 33 6.041003e-01 1.643854e+01 9.251364e-01 (4 -> 13) > Excitation energies: 34 6.962321e-01 1.894559e+01 7.340718e-01 (3 -> 11) > Excitation energies: 35 7.015947e-01 1.909152e+01 7.329375e-01 (2 -> 11) > Excitation energies: 36 7.543925e-01 2.052823e+01 7.946493e-01 (3 -> 12) > Excitation energies: 37 7.578463e-01 2.062221e+01 7.937667e-01 (2 -> 12) > Excitation energies: 38 7.713604e-01 2.098995e+01 -7.287578e-01 (3 -> 13) > Excitation energies: 39 7.769700e-01 2.114260e+01 7.274521e-01 (2 -> 13) > Excitation energies: 40 8.677384e-01 2.361255e+01 9.337980e-01 (1 -> 11) > Excitation energies: 41 8.914251e-01 2.425711e+01 9.437601e-01 (1 -> 12) > Excitation energies: 42 9.104229e-01 2.477406e+01 9.219123e-01 (1 -> 13) > Excitation energies: 43 9.794645e-01 2.665280e+01 9.749269e-01 (0 -> 7) > Excitation energies: 44 1.009394e+00 2.746722e+01 9.933860e-01 (0 -> 8) > Excitation energies: 45 1.011013e+00 2.751128e+01 9.940338e-01 (0 -> 9) > Excitation energies: 46 1.044997e+00 2.843604e+01 9.850225e-01 (0 -> 10) > Excitation energies: 47 1.382207e+00 3.761207e+01 9.850134e-01 (0 -> 11) > Excitation energies: 48 1.427453e+00 3.884329e+01 9.787201e-01 (0 -> 12) > Excitation energies: 49 1.445876e+00 3.934459e+01 9.771652e-01 (0 -> 13) < Total dipole moment: 0 -1.756247e-02 -3.270272e-02 -1.363573e-02 3.954543e-02 -4.463936e-02 -8.312204e-02 -3.465858e-02 1.005145e-01 < Total dipole moment: 1 -2.481910e-02 -8.193952e-02 -1.653058e-02 8.719710e-02 -6.308388e-02 -2.082695e-01 -4.201655e-02 2.216330e-01 < Total dipole moment: 2 -3.897313e-02 -3.848382e-02 -3.566963e-02 6.536231e-02 -9.905982e-02 -9.781612e-02 -9.066318e-02 1.661344e-01 < Total dipole moment: 3 -9.143994e-02 -5.150514e-02 -4.032905e-02 1.124299e-01 -2.324172e-01 -1.309130e-01 -1.025062e-01 2.857683e-01 < Total dipole moment: 4 1.043005e-01 8.521569e-02 2.357815e-02 1.367342e-01 2.651054e-01 2.165967e-01 5.992968e-02 3.475437e-01 < Total dipole moment: 5 6.136801e-02 4.044671e-02 9.203236e-03 7.407205e-02 1.559820e-01 1.028053e-01 2.339230e-02 1.882724e-01 < Total dipole moment: 6 1.579476e-02 2.971093e-02 5.732276e-03 3.413316e-02 4.014628e-02 7.551766e-02 1.456999e-02 8.675785e-02 < Total dipole moment: 7 -1.877718e-02 -1.127666e-01 -9.607304e-03 1.147222e-01 -4.772683e-02 -2.866241e-01 -2.441933e-02 2.915948e-01 < Total dipole moment: 8 -1.021154e-01 -6.574314e-02 -5.457577e-02 1.331474e-01 -2.595516e-01 -1.671024e-01 -1.387178e-01 3.384271e-01 < Total dipole moment: 9 1.872865e-02 -1.616807e-02 -4.880447e-03 2.521880e-02 4.760350e-02 -4.109516e-02 -1.240486e-02 6.409981e-02 < Total dipole moment: 10 -3.567218e-02 -3.174745e-02 -5.693828e-03 4.809183e-02 -9.066965e-02 -8.069398e-02 -1.447227e-02 1.222373e-01 < Total dipole moment: 11 -4.608258e-02 -1.014867e-01 -1.989905e-02 1.132216e-01 -1.171302e-01 -2.579535e-01 -5.057834e-02 2.877806e-01 < Total dipole moment: 12 -2.256161e-02 -8.379659e-02 -1.780586e-02 8.858862e-02 -5.734591e-02 -2.129897e-01 -4.525799e-02 2.251698e-01 < Total dipole moment: 13 1.788377e-02 -2.108934e-02 -2.122683e-03 2.773257e-02 4.545601e-02 -5.360377e-02 -5.395323e-03 7.048917e-02 < Total dipole moment: 14 4.509204e-02 1.927922e-02 8.383813e-03 4.975207e-02 1.146126e-01 4.900290e-02 2.130953e-02 1.264572e-01 < Total dipole moment: 15 4.702750e-02 8.175319e-03 7.118331e-03 4.826067e-02 1.195320e-01 2.077959e-02 1.809300e-02 1.226664e-01 < Total dipole moment: 16 -6.418639e-02 -5.469067e-02 -5.516997e-02 1.007705e-01 -1.631456e-01 -1.390098e-01 -1.402281e-01 2.561330e-01 < Total dipole moment: 17 -5.675696e-02 -1.853971e-01 -7.156132e-03 1.940223e-01 -1.442618e-01 -4.712326e-01 -1.818908e-02 4.931556e-01 < Total dipole moment: 18 9.646258e-02 1.124838e-01 2.131851e-02 1.497067e-01 2.451835e-01 2.859053e-01 5.418626e-02 3.805167e-01 < Total dipole moment: 19 3.092566e-02 -2.606535e-02 -1.070249e-02 4.183709e-02 7.860519e-02 -6.625153e-02 -2.720302e-02 1.063393e-01 < Total dipole moment: 20 -3.169170e-02 -2.757919e-02 -1.563037e-02 4.482504e-02 -8.055229e-02 -7.009932e-02 -3.972845e-02 1.139339e-01 < Total dipole moment: 21 -4.544101e-02 -5.112496e-02 -2.245302e-02 7.199156e-02 -1.154996e-01 -1.299467e-01 -5.706990e-02 1.829843e-01 < Total dipole moment: 22 -1.370129e-01 -6.868753e-02 -3.641791e-02 1.575334e-01 -3.482520e-01 -1.745863e-01 -9.256510e-02 4.004100e-01 < Total dipole moment: 23 -8.037588e-02 -3.578590e-02 -5.086798e-02 1.016291e-01 -2.042952e-01 -9.095871e-02 -1.292935e-01 2.583153e-01 < Total dipole moment: 24 -8.605657e-02 -5.952327e-02 -3.675041e-02 1.109024e-01 -2.187340e-01 -1.512931e-01 -9.341025e-02 2.818859e-01 < Total dipole moment: 25 -7.589704e-02 -1.366126e-01 -9.352272e-03 1.565594e-01 -1.929111e-01 -3.472347e-01 -2.377111e-02 3.979343e-01 < Total dipole moment: 26 -6.082474e-02 -6.729329e-02 -3.836304e-02 9.848735e-02 -1.546011e-01 -1.710425e-01 -9.750914e-02 2.503299e-01 < Total dipole moment: 27 -5.179928e-02 -1.444904e-01 -1.103225e-02 1.538908e-01 -1.316607e-01 -3.672582e-01 -2.804119e-02 3.911514e-01 < Total dipole moment: 28 3.548421e-02 6.724772e-02 2.429402e-02 7.982220e-02 9.019189e-02 1.709267e-01 6.174926e-02 2.028878e-01 < Total dipole moment: 29 3.967060e-02 5.526455e-02 5.261469e-03 6.823203e-02 1.008326e-01 1.404685e-01 1.337332e-02 1.734286e-01 < Total dipole moment: 30 8.141835e-03 1.909074e-02 -1.735468e-04 2.075515e-02 2.069449e-02 4.852384e-02 -4.411120e-04 5.275433e-02 < Total dipole moment: 31 -6.886189e-02 -3.267510e-02 -8.116677e-03 7.665183e-02 -1.750295e-01 -8.305183e-02 -2.063054e-02 1.948296e-01 < Total dipole moment: 32 -2.994064e-02 -5.479513e-03 -2.328298e-02 3.832185e-02 -7.610153e-02 -1.392754e-02 -5.917946e-02 9.740445e-02 < Total dipole moment: 33 -1.369097e-02 -2.123413e-02 -1.105333e-02 2.757729e-02 -3.479898e-02 -5.397178e-02 -2.809477e-02 7.009449e-02 < Total dipole moment: 34 -2.260702e-02 -1.300922e-02 -1.064289e-02 2.817070e-02 -5.746132e-02 -3.306616e-02 -2.705153e-02 7.160279e-02 < Total dipole moment: 35 -2.377035e-02 -1.591624e-02 -7.711328e-03 2.962804e-02 -6.041822e-02 -4.045506e-02 -1.960024e-02 7.530699e-02 < Total dipole moment: 36 -8.084799e-02 -6.336854e-02 -5.646654e-02 1.172196e-01 -2.054951e-01 -1.610668e-01 -1.435237e-01 2.979426e-01 < Total dipole moment: 37 -3.972223e-02 -5.101624e-02 -5.460464e-02 8.462966e-02 -1.009639e-01 -1.296704e-01 -1.387912e-01 2.151072e-01 < Total dipole moment: 38 -2.205876e-02 -1.948506e-01 7.184167e-04 1.960966e-01 -5.606778e-02 -4.952610e-01 1.826034e-03 4.984279e-01 < Total dipole moment: 39 1.356997e-01 1.283428e-01 2.846139e-02 1.889348e-01 3.449144e-01 3.262150e-01 7.234164e-02 4.802244e-01 < Total dipole moment: 40 6.055888e-02 -2.439874e-02 -6.975164e-03 6.566071e-02 1.539253e-01 -6.201542e-02 -1.772910e-02 1.668929e-01 < Total dipole moment: 41 -1.172409e-03 -3.531115e-02 -1.084302e-02 3.695704e-02 -2.979966e-03 -8.975201e-02 -2.756022e-02 9.393545e-02 < Total dipole moment: 42 -1.348026e-03 -2.704361e-02 -1.076649e-02 2.913917e-02 -3.426341e-03 -6.873801e-02 -2.736569e-02 7.406440e-02 < Total dipole moment: 43 -1.152645e-01 -8.562352e-02 -5.651433e-02 1.543086e-01 -2.929731e-01 -2.176333e-01 -1.436451e-01 3.922135e-01 < Total dipole moment: 44 -9.484123e-02 -7.692594e-02 -6.751944e-02 1.395397e-01 -2.410624e-01 -1.955263e-01 -1.716173e-01 3.546747e-01 < Total dipole moment: 45 -7.304335e-02 -2.178390e-01 -1.060895e-02 2.300037e-01 -1.856577e-01 -5.536915e-01 -2.696528e-02 5.846112e-01 < Total dipole moment: 46 8.245651e-02 9.978343e-02 1.685998e-02 1.305376e-01 2.095836e-01 2.536242e-01 4.285380e-02 3.317936e-01 < Total dipole moment: 47 -7.844070e-02 -6.845067e-02 -3.640787e-02 1.102904e-01 -1.993764e-01 -1.739843e-01 -9.253959e-02 2.803303e-01 < Total dipole moment: 48 7.874246e-03 -5.059963e-02 -1.872072e-02 5.452332e-02 2.001434e-02 -1.286115e-01 -4.758335e-02 1.385845e-01 < Total dipole moment: 49 -5.487432e-02 -5.067466e-02 -2.311265e-02 7.818764e-02 -1.394766e-01 -1.288022e-01 -5.874650e-02 1.987332e-01 > Total dipole moment: 0 6.569508e+00 -1.642166e-01 -1.821230e-02 6.571585e+00 1.669803e+01 -4.173971e-01 -4.629105e-02 1.670331e+01 > Total dipole moment: 1 6.569509e+00 -1.642166e-01 -1.821229e-02 6.571587e+00 1.669803e+01 -4.173971e-01 -4.629102e-02 1.670331e+01 > Total dipole moment: 2 6.570293e+00 -1.642197e-01 -1.820739e-02 6.572370e+00 1.670002e+01 -4.174050e-01 -4.627859e-02 1.670530e+01 > Total dipole moment: 3 6.570034e+00 -1.642295e-01 -1.821570e-02 6.572111e+00 1.669936e+01 -4.174297e-01 -4.629970e-02 1.670464e+01 > Total dipole moment: 4 7.501746e+00 -1.678247e-01 -1.234017e-02 7.503633e+00 1.906754e+01 -4.265680e-01 -3.136559e-02 1.907234e+01 > Total dipole moment: 5 7.671965e+00 -1.964467e-01 -2.742183e-02 7.674529e+00 1.950019e+01 -4.993179e-01 -6.969935e-02 1.950671e+01 > Total dipole moment: 6 7.668526e+00 -2.010473e-01 -2.056624e-02 7.671189e+00 1.949145e+01 -5.110114e-01 -5.227419e-02 1.949822e+01 > Total dipole moment: 7 6.570027e+00 -1.642368e-01 -1.821155e-02 6.572104e+00 1.669935e+01 -4.174485e-01 -4.628914e-02 1.670463e+01 > Total dipole moment: 8 6.579783e+00 -1.645711e-01 -1.817257e-02 6.581866e+00 1.672414e+01 -4.182981e-01 -4.619008e-02 1.672944e+01 > Total dipole moment: 9 6.565457e+00 -1.675041e-01 -1.846451e-02 6.567619e+00 1.668773e+01 -4.257532e-01 -4.693211e-02 1.669323e+01 > Total dipole moment: 10 6.571462e+00 -1.642767e-01 -1.822971e-02 6.573541e+00 1.670299e+01 -4.175498e-01 -4.633530e-02 1.670828e+01 > Total dipole moment: 11 6.571737e+00 -1.642849e-01 -1.821475e-02 6.573815e+00 1.670369e+01 -4.175707e-01 -4.629729e-02 1.670898e+01 > Total dipole moment: 12 6.541659e+00 -1.713674e-01 -1.938030e-02 6.543932e+00 1.662724e+01 -4.355725e-01 -4.925981e-02 1.663302e+01 > Total dipole moment: 13 6.478925e+00 -5.511621e-01 -4.223443e-02 6.502463e+00 1.646779e+01 -1.400915e+00 -1.073492e-01 1.652762e+01 > Total dipole moment: 14 6.569562e+00 -1.654648e-01 -1.829006e-02 6.571671e+00 1.669817e+01 -4.205697e-01 -4.648871e-02 1.670353e+01 > Total dipole moment: 15 6.571245e+00 -1.665667e-01 -1.851959e-02 6.573381e+00 1.670244e+01 -4.233704e-01 -4.707211e-02 1.670787e+01 > Total dipole moment: 16 6.609354e+00 -2.469722e-01 -1.643204e-02 6.613987e+00 1.679930e+01 -6.277408e-01 -4.176608e-02 1.681108e+01 > Total dipole moment: 17 6.695715e+00 -4.560941e-01 -1.202386e-02 6.711242e+00 1.701881e+01 -1.159276e+00 -3.056162e-02 1.705828e+01 > Total dipole moment: 18 6.574415e+00 -1.492467e-01 -1.811221e-02 6.576134e+00 1.671050e+01 -3.793474e-01 -4.603666e-02 1.671487e+01 > Total dipole moment: 19 6.605332e+00 -2.504760e-01 -1.640991e-02 6.610100e+00 1.678908e+01 -6.366467e-01 -4.170985e-02 1.680120e+01 > Total dipole moment: 20 6.533392e+00 -4.078058e-02 -2.021112e-02 6.533550e+00 1.660623e+01 -1.036539e-01 -5.137154e-02 1.660663e+01 > Total dipole moment: 21 6.448529e+00 1.009657e-01 -2.412617e-02 6.449365e+00 1.639053e+01 2.566294e-01 -6.132261e-02 1.639265e+01 > Total dipole moment: 22 6.367518e+00 -2.171300e-01 -2.846700e-02 6.371283e+00 1.618462e+01 -5.518896e-01 -7.235592e-02 1.619419e+01 > Total dipole moment: 23 6.323972e+00 -6.777691e-01 -1.106705e-02 6.360198e+00 1.607394e+01 -1.722718e+00 -2.812964e-02 1.616601e+01 > Total dipole moment: 24 6.564576e+00 -1.647284e-01 -1.855016e-02 6.566669e+00 1.668549e+01 -4.186978e-01 -4.714981e-02 1.669081e+01 > Total dipole moment: 25 6.230519e+00 7.763175e-01 -1.727381e-02 6.278721e+00 1.583640e+01 1.973203e+00 -4.390566e-02 1.595892e+01 > Total dipole moment: 26 6.105894e+00 -2.243784e-01 -3.610806e-02 6.110122e+00 1.551964e+01 -5.703131e-01 -9.177756e-02 1.553038e+01 > Total dipole moment: 27 6.482175e+00 -2.010208e-01 -2.075571e-02 6.485325e+00 1.647605e+01 -5.109440e-01 -5.275576e-02 1.648405e+01 > Total dipole moment: 28 6.504110e+00 -1.921225e-01 -1.891352e-02 6.506975e+00 1.653180e+01 -4.883268e-01 -4.807337e-02 1.653908e+01 > Total dipole moment: 29 6.560864e+00 -1.681013e-01 -1.844611e-02 6.563044e+00 1.667606e+01 -4.272709e-01 -4.688534e-02 1.668160e+01 > Total dipole moment: 30 6.564802e+00 -1.660579e-01 -1.834494e-02 6.566927e+00 1.668606e+01 -4.220773e-01 -4.662818e-02 1.669147e+01 > Total dipole moment: 31 5.536138e+00 -5.453505e-01 -4.422342e-02 5.563109e+00 1.407146e+01 -1.386143e+00 -1.124047e-01 1.414002e+01 > Total dipole moment: 32 5.870066e+00 -6.348142e-01 -9.630194e-03 5.904300e+00 1.492022e+01 -1.613537e+00 -2.447752e-02 1.500724e+01 > Total dipole moment: 33 5.711843e+00 7.578495e-01 -1.582008e-02 5.761921e+00 1.451806e+01 1.926262e+00 -4.021063e-02 1.464535e+01 > Total dipole moment: 34 5.216171e+00 -6.287756e-01 -4.702576e-02 5.254142e+00 1.325819e+01 -1.598188e+00 -1.195276e-01 1.335470e+01 > Total dipole moment: 35 5.223725e+00 -6.290963e-01 -4.678950e-02 5.261678e+00 1.327739e+01 -1.599004e+00 -1.189271e-01 1.337385e+01 > Total dipole moment: 36 5.608240e+00 -6.630162e-01 -7.441780e-03 5.647300e+00 1.425473e+01 -1.685219e+00 -1.891512e-02 1.435401e+01 > Total dipole moment: 37 5.615672e+00 -6.654151e-01 -6.416129e-03 5.654961e+00 1.427362e+01 -1.691317e+00 -1.630818e-02 1.437348e+01 > Total dipole moment: 38 5.464143e+00 8.621690e-01 -1.317845e-02 5.531760e+00 1.388847e+01 2.191416e+00 -3.349630e-02 1.406033e+01 > Total dipole moment: 39 5.472965e+00 8.624400e-01 -1.294803e-02 5.540515e+00 1.391089e+01 2.192104e+00 -3.291062e-02 1.408259e+01 > Total dipole moment: 40 5.921730e+00 -5.801977e-01 -4.402902e-02 5.950248e+00 1.505154e+01 -1.474716e+00 -1.119106e-01 1.512403e+01 > Total dipole moment: 41 6.227599e+00 -6.571798e-01 -7.734142e-03 6.262183e+00 1.582898e+01 -1.670385e+00 -1.965823e-02 1.591688e+01 > Total dipole moment: 42 6.093388e+00 7.474040e-01 -1.480270e-02 6.139072e+00 1.548785e+01 1.899712e+00 -3.762473e-02 1.560397e+01 > Total dipole moment: 43 7.142454e+00 -1.628370e-01 -9.407839e-03 7.144316e+00 1.815431e+01 -4.138905e-01 -2.391235e-02 1.815904e+01 > Total dipole moment: 44 7.303601e+00 -1.823612e-01 -2.439560e-02 7.305918e+00 1.856391e+01 -4.635159e-01 -6.200745e-02 1.856979e+01 > Total dipole moment: 45 7.305966e+00 -1.881059e-01 -1.586022e-02 7.308404e+00 1.856992e+01 -4.781175e-01 -4.031266e-02 1.857611e+01 > Total dipole moment: 46 5.171120e+00 -3.320642e-01 -6.092117e-02 5.182129e+00 1.314368e+01 -8.440232e-01 -1.548462e-01 1.317166e+01 > Total dipole moment: 47 5.570733e+00 -6.363987e-01 -4.717221e-02 5.607164e+00 1.415939e+01 -1.617565e+00 -1.198998e-01 1.425199e+01 > Total dipole moment: 48 5.961389e+00 -6.756337e-01 -7.249196e-03 5.999558e+00 1.515234e+01 -1.717290e+00 -1.842562e-02 1.524936e+01 > Total dipole moment: 49 5.819869e+00 8.493988e-01 -1.350086e-02 5.881542e+00 1.479263e+01 2.158957e+00 -3.431576e-02 1.494939e+01 < Electronic dipole moment: 0 1.012444e-02 -2.136713e-02 5.086683e-04 2.364989e-02 2.573377e-02 -5.430985e-02 1.292906e-03 6.011205e-02 < Electronic dipole moment: 1 2.867808e-03 -7.060394e-02 -2.386179e-03 7.070244e-02 7.289242e-03 -1.794574e-01 -6.065063e-03 1.797077e-01 < Electronic dipole moment: 2 -1.128621e-02 -2.714823e-02 -2.152523e-02 3.643817e-02 -2.868670e-02 -6.900394e-02 -5.471169e-02 9.261662e-02 < Electronic dipole moment: 3 -6.375303e-02 -4.016955e-02 -2.618465e-02 7.977266e-02 -1.620441e-01 -1.021008e-01 -6.655475e-02 2.027619e-01 < Electronic dipole moment: 4 1.319874e-01 9.655127e-02 3.772255e-02 1.678267e-01 3.354786e-01 2.454089e-01 9.588117e-02 4.265731e-01 < Electronic dipole moment: 5 8.905492e-02 5.178229e-02 2.334764e-02 1.056281e-01 2.263551e-01 1.316175e-01 5.934379e-02 2.684799e-01 < Electronic dipole moment: 6 4.348167e-02 4.104651e-02 1.987668e-02 6.301233e-02 1.105194e-01 1.043298e-01 5.052148e-02 1.601614e-01 < Electronic dipole moment: 7 8.909737e-03 -1.014310e-01 4.537098e-03 1.019226e-01 2.264630e-02 -2.578119e-01 1.153215e-02 2.590614e-01 < Electronic dipole moment: 8 -7.442852e-02 -5.440755e-02 -4.043137e-02 1.006702e-01 -1.891785e-01 -1.382902e-01 -1.027663e-01 2.558781e-01 < Electronic dipole moment: 9 4.641557e-02 -4.832491e-03 9.263954e-03 4.757708e-02 1.179766e-01 -1.228297e-02 2.354663e-02 1.209289e-01 < Electronic dipole moment: 10 -7.985263e-03 -2.041186e-02 8.450573e-03 2.349087e-02 -2.029652e-02 -5.188179e-02 2.147922e-02 5.970784e-02 < Electronic dipole moment: 11 -1.839566e-02 -9.015110e-02 -5.754646e-03 9.218859e-02 -4.675712e-02 -2.291413e-01 -1.462686e-02 2.343201e-01 < Electronic dipole moment: 12 5.125301e-03 -7.246100e-02 -3.661460e-03 7.273426e-02 1.302722e-02 -1.841775e-01 -9.306505e-03 1.848721e-01 < Electronic dipole moment: 13 4.557068e-02 -9.753758e-03 1.202172e-02 4.812842e-02 1.158291e-01 -2.479159e-02 3.055617e-02 1.223303e-01 < Electronic dipole moment: 14 7.277895e-02 3.061481e-02 2.252821e-02 8.210702e-02 1.849857e-01 7.781509e-02 5.726102e-02 2.086953e-01 < Electronic dipole moment: 15 7.471441e-02 1.951090e-02 2.126273e-02 8.009384e-02 1.899051e-01 4.959178e-02 5.404448e-02 2.035783e-01 < Electronic dipole moment: 16 -3.649947e-02 -4.335508e-02 -4.102557e-02 6.996408e-02 -9.277243e-02 -1.101976e-01 -1.042766e-01 1.778310e-01 < Electronic dipole moment: 17 -2.907005e-02 -1.740615e-01 6.988270e-03 1.766107e-01 -7.388871e-02 -4.424204e-01 1.776241e-02 4.488996e-01 < Electronic dipole moment: 18 1.241495e-01 1.238194e-01 3.546291e-02 1.788909e-01 3.155566e-01 3.147175e-01 9.013775e-02 4.546954e-01 < Electronic dipole moment: 19 5.861257e-02 -1.472977e-02 3.441911e-03 6.053302e-02 1.489783e-01 -3.743935e-02 8.748466e-03 1.538596e-01 < Electronic dipole moment: 20 -4.004792e-03 -1.624361e-02 -1.485971e-03 1.679587e-02 -1.017917e-02 -4.128713e-02 -3.776962e-03 4.269085e-02 < Electronic dipole moment: 21 -1.775410e-02 -3.978938e-02 -8.308619e-03 4.435578e-02 -4.512643e-02 -1.011345e-01 -2.111841e-02 1.127412e-01 < Electronic dipole moment: 22 -1.093260e-01 -5.735195e-02 -2.227350e-02 1.254493e-01 -2.778789e-01 -1.457741e-01 -5.661361e-02 3.188603e-01 < Electronic dipole moment: 23 -5.268897e-02 -2.445032e-02 -3.672358e-02 6.872094e-02 -1.339220e-01 -6.214652e-02 -9.334205e-02 1.746712e-01 < Electronic dipole moment: 24 -5.836966e-02 -4.818768e-02 -2.260601e-02 7.899432e-02 -1.483609e-01 -1.224809e-01 -5.745876e-02 2.007836e-01 < Electronic dipole moment: 25 -4.821013e-02 -1.252770e-01 4.792130e-03 1.343187e-01 -1.225379e-01 -3.184225e-01 1.218038e-02 3.414042e-01 < Electronic dipole moment: 26 -3.313782e-02 -5.595771e-02 -2.421864e-02 6.939685e-02 -8.422796e-02 -1.422303e-01 -6.155765e-02 1.763892e-01 < Electronic dipole moment: 27 -2.411237e-02 -1.331549e-01 3.112150e-03 1.353562e-01 -6.128755e-02 -3.384460e-01 7.910297e-03 3.440413e-01 < Electronic dipole moment: 28 6.317113e-02 7.858330e-02 3.843842e-02 1.079048e-01 1.605650e-01 1.997389e-01 9.770075e-02 2.742666e-01 < Electronic dipole moment: 29 6.735751e-02 6.660013e-02 1.940587e-02 9.669126e-02 1.712058e-01 1.692807e-01 4.932481e-02 2.457647e-01 < Electronic dipole moment: 30 3.582875e-02 3.042633e-02 1.397085e-02 4.903718e-02 9.106761e-02 7.733602e-02 3.551038e-02 1.246401e-01 < Electronic dipole moment: 31 -4.117498e-02 -2.133951e-02 6.027724e-03 4.676631e-02 -1.046564e-01 -5.423965e-02 1.532095e-02 1.188681e-01 < Electronic dipole moment: 32 -2.253725e-03 5.856071e-03 -9.138584e-03 1.108542e-02 -5.728399e-03 1.488465e-02 -2.322797e-02 2.817634e-02 < Electronic dipole moment: 33 1.399594e-02 -9.898542e-03 3.091072e-03 1.741902e-02 3.557415e-02 -2.515959e-02 7.856722e-03 4.427475e-02 < Electronic dipole moment: 34 5.079894e-03 -1.673641e-03 3.501514e-03 6.392730e-03 1.291181e-02 -4.253971e-03 8.899962e-03 1.624870e-02 < Electronic dipole moment: 35 3.916561e-03 -4.580658e-03 6.433073e-03 8.815118e-03 9.954906e-03 -1.164287e-02 1.635124e-02 2.240580e-02 < Electronic dipole moment: 36 -5.316108e-02 -5.203296e-02 -4.232214e-02 8.558442e-02 -1.351220e-01 -1.322546e-01 -1.075722e-01 2.175339e-01 < Electronic dipole moment: 37 -1.203532e-02 -3.968066e-02 -4.046023e-02 5.793474e-02 -3.059074e-02 -1.008582e-01 -1.028397e-01 1.472555e-01 < Electronic dipole moment: 38 5.628154e-03 -1.835151e-01 1.486282e-02 1.842019e-01 1.430534e-02 -4.664488e-01 3.777752e-02 4.681947e-01 < Electronic dipole moment: 39 1.633867e-01 1.396784e-01 4.260579e-02 2.191358e-01 4.152875e-01 3.550272e-01 1.082931e-01 5.569879e-01 < Electronic dipole moment: 40 8.824579e-02 -1.306315e-02 7.169237e-03 8.949505e-02 2.242985e-01 -3.320323e-02 1.822239e-02 2.274738e-01 < Electronic dipole moment: 41 2.651450e-02 -2.397557e-02 3.301377e-03 3.589911e-02 6.739316e-02 -6.093982e-02 8.391265e-03 9.124644e-02 < Electronic dipole moment: 42 2.633889e-02 -1.570803e-02 3.377912e-03 3.085270e-02 6.694679e-02 -3.992583e-02 8.585799e-03 7.841977e-02 < Electronic dipole moment: 43 -8.757755e-02 -7.428794e-02 -4.236993e-02 1.224081e-01 -2.226000e-01 -1.888211e-01 -1.076936e-01 3.111303e-01 < Electronic dipole moment: 44 -6.715432e-02 -6.559036e-02 -5.337504e-02 1.079847e-01 -1.706893e-01 -1.667141e-01 -1.356659e-01 2.744698e-01 < Electronic dipole moment: 45 -4.535644e-02 -2.065034e-01 3.535446e-03 2.114553e-01 -1.152846e-01 -5.248793e-01 8.986210e-03 5.374659e-01 < Electronic dipole moment: 46 1.101434e-01 1.111190e-01 3.100438e-02 1.595001e-01 2.799567e-01 2.824364e-01 7.880529e-02 4.054089e-01 < Electronic dipole moment: 47 -5.075378e-02 -5.711509e-02 -2.226347e-02 7.958481e-02 -1.290033e-01 -1.451721e-01 -5.658810e-02 2.022844e-01 < Electronic dipole moment: 48 3.556116e-02 -3.926405e-02 -4.576324e-03 5.317146e-02 9.038747e-02 -9.979927e-02 -1.163186e-02 1.351484e-01 < Electronic dipole moment: 49 -2.718740e-02 -3.933908e-02 -8.968246e-03 4.865334e-02 -6.910350e-02 -9.998999e-02 -2.279501e-02 1.236645e-01 > Electronic dipole moment: 0 6.597195e+00 -1.528810e-01 -4.067894e-03 6.598967e+00 1.676840e+01 -3.885849e-01 -1.033956e-02 1.677291e+01 > Electronic dipole moment: 1 6.597196e+00 -1.528811e-01 -4.067885e-03 6.598969e+00 1.676840e+01 -3.885850e-01 -1.033953e-02 1.677291e+01 > Electronic dipole moment: 2 6.597980e+00 -1.528841e-01 -4.062993e-03 6.599752e+00 1.677040e+01 -3.885928e-01 -1.032710e-02 1.677490e+01 > Electronic dipole moment: 3 6.597721e+00 -1.528939e-01 -4.071300e-03 6.599493e+00 1.676974e+01 -3.886176e-01 -1.034821e-02 1.677424e+01 > Electronic dipole moment: 4 7.529433e+00 -1.564891e-01 1.804232e-03 7.531059e+00 1.913791e+01 -3.977558e-01 4.585901e-03 1.914205e+01 > Electronic dipole moment: 5 7.699652e+00 -1.851111e-01 -1.327743e-02 7.701888e+00 1.957057e+01 -4.705057e-01 -3.374786e-02 1.957625e+01 > Electronic dipole moment: 6 7.696213e+00 -1.897117e-01 -6.421843e-03 7.698553e+00 1.956183e+01 -4.821992e-01 -1.632270e-02 1.956777e+01 > Electronic dipole moment: 7 6.597714e+00 -1.529012e-01 -4.067145e-03 6.599486e+00 1.676972e+01 -3.886363e-01 -1.033765e-02 1.677422e+01 > Electronic dipole moment: 8 6.607470e+00 -1.532355e-01 -4.028171e-03 6.609248e+00 1.679452e+01 -3.894859e-01 -1.023859e-02 1.679904e+01 > Electronic dipole moment: 9 6.593144e+00 -1.561686e-01 -4.320109e-03 6.594995e+00 1.675810e+01 -3.969410e-01 -1.098063e-02 1.676281e+01 > Electronic dipole moment: 10 6.599149e+00 -1.529411e-01 -4.085305e-03 6.600922e+00 1.677337e+01 -3.887376e-01 -1.038381e-02 1.677787e+01 > Electronic dipole moment: 11 6.599424e+00 -1.529493e-01 -4.070351e-03 6.601197e+00 1.677407e+01 -3.887585e-01 -1.034580e-02 1.677857e+01 > Electronic dipole moment: 12 6.569346e+00 -1.600318e-01 -5.235894e-03 6.571297e+00 1.669762e+01 -4.067603e-01 -1.330832e-02 1.670257e+01 > Electronic dipole moment: 13 6.506611e+00 -5.398265e-01 -2.809003e-02 6.529027e+00 1.653816e+01 -1.372102e+00 -7.139774e-02 1.659513e+01 > Electronic dipole moment: 14 6.597249e+00 -1.541292e-01 -4.145661e-03 6.599051e+00 1.676854e+01 -3.917575e-01 -1.053722e-02 1.677312e+01 > Electronic dipole moment: 15 6.598932e+00 -1.552311e-01 -4.375187e-03 6.600759e+00 1.677281e+01 -3.945583e-01 -1.112062e-02 1.677746e+01 > Electronic dipole moment: 16 6.637040e+00 -2.356366e-01 -2.287636e-03 6.641222e+00 1.686968e+01 -5.989286e-01 -5.814592e-03 1.688031e+01 > Electronic dipole moment: 17 6.723402e+00 -4.447586e-01 2.120538e-03 6.738097e+00 1.708919e+01 -1.130464e+00 5.389870e-03 1.712654e+01 > Electronic dipole moment: 18 6.602102e+00 -1.379111e-01 -3.967812e-03 6.603543e+00 1.678087e+01 -3.505352e-01 -1.008517e-02 1.678454e+01 > Electronic dipole moment: 19 6.633019e+00 -2.391405e-01 -2.265512e-03 6.637329e+00 1.685946e+01 -6.078345e-01 -5.758359e-03 1.687041e+01 > Electronic dipole moment: 20 6.561079e+00 -2.944500e-02 -6.066715e-03 6.561148e+00 1.667660e+01 -7.484174e-02 -1.542005e-02 1.667678e+01 > Electronic dipole moment: 21 6.476216e+00 1.123013e-01 -9.981766e-03 6.477198e+00 1.646090e+01 2.854416e-01 -2.537112e-02 1.646340e+01 > Electronic dipole moment: 22 6.395205e+00 -2.057944e-01 -1.432260e-02 6.398532e+00 1.625499e+01 -5.230774e-01 -3.640443e-02 1.626345e+01 > Electronic dipole moment: 23 6.351659e+00 -6.664336e-01 3.077350e-03 6.386526e+00 1.614431e+01 -1.693905e+00 7.821844e-03 1.623293e+01 > Electronic dipole moment: 24 6.592263e+00 -1.533928e-01 -4.405759e-03 6.594049e+00 1.675587e+01 -3.898857e-01 -1.119833e-02 1.676040e+01 > Electronic dipole moment: 25 6.258206e+00 7.876530e-01 -3.129410e-03 6.307579e+00 1.590678e+01 2.002015e+00 -7.954168e-03 1.603227e+01 > Electronic dipole moment: 26 6.133581e+00 -2.130428e-01 -2.196366e-02 6.137319e+00 1.559001e+01 -5.415009e-01 -5.582608e-02 1.559951e+01 > Electronic dipole moment: 27 6.509862e+00 -1.896852e-01 -6.611308e-03 6.512629e+00 1.654642e+01 -4.821318e-01 -1.680427e-02 1.655345e+01 > Electronic dipole moment: 28 6.531797e+00 -1.807869e-01 -4.769116e-03 6.534300e+00 1.660218e+01 -4.595146e-01 -1.212189e-02 1.660854e+01 > Electronic dipole moment: 29 6.588551e+00 -1.567657e-01 -4.301708e-03 6.590417e+00 1.674643e+01 -3.984587e-01 -1.093385e-02 1.675117e+01 > Electronic dipole moment: 30 6.592489e+00 -1.547224e-01 -4.200535e-03 6.594305e+00 1.675644e+01 -3.932651e-01 -1.067670e-02 1.676106e+01 > Electronic dipole moment: 31 5.563825e+00 -5.340149e-01 -3.007902e-02 5.589474e+00 1.414183e+01 -1.357331e+00 -7.645326e-02 1.420703e+01 > Electronic dipole moment: 32 5.897753e+00 -6.234786e-01 4.514207e-03 5.930618e+00 1.499060e+01 -1.584725e+00 1.147397e-02 1.507413e+01 > Electronic dipole moment: 33 5.739530e+00 7.691851e-01 -1.675676e-03 5.790842e+00 1.458843e+01 1.955074e+00 -4.259143e-03 1.471886e+01 > Electronic dipole moment: 34 5.243858e+00 -6.174400e-01 -3.288135e-02 5.280186e+00 1.332856e+01 -1.569376e+00 -8.357608e-02 1.342090e+01 > Electronic dipole moment: 35 5.251412e+00 -6.177607e-01 -3.264510e-02 5.287724e+00 1.334776e+01 -1.570191e+00 -8.297558e-02 1.344006e+01 > Electronic dipole moment: 36 5.635927e+00 -6.516806e-01 6.702621e-03 5.673482e+00 1.432510e+01 -1.656407e+00 1.703637e-02 1.442056e+01 > Electronic dipole moment: 37 5.643359e+00 -6.540795e-01 7.728273e-03 5.681142e+00 1.434399e+01 -1.662505e+00 1.964331e-02 1.444003e+01 > Electronic dipole moment: 38 5.491830e+00 8.735046e-01 9.659464e-04 5.560864e+00 1.395884e+01 2.220228e+00 2.455191e-03 1.413431e+01 > Electronic dipole moment: 39 5.500651e+00 8.737756e-01 1.196368e-03 5.569619e+00 1.398126e+01 2.220917e+00 3.040866e-03 1.415656e+01 > Electronic dipole moment: 40 5.949417e+00 -5.688621e-01 -2.988462e-02 5.976626e+00 1.512191e+01 -1.445904e+00 -7.595915e-02 1.519107e+01 > Electronic dipole moment: 41 6.255286e+00 -6.458442e-01 6.410259e-03 6.288541e+00 1.589935e+01 -1.641573e+00 1.629326e-02 1.598388e+01 > Electronic dipole moment: 42 6.121075e+00 7.587396e-01 -6.583038e-04 6.167921e+00 1.555822e+01 1.928524e+00 -1.673242e-03 1.567729e+01 > Electronic dipole moment: 43 7.170141e+00 -1.515015e-01 4.736562e-03 7.171743e+00 1.822468e+01 -3.850784e-01 1.203914e-02 1.822876e+01 > Electronic dipole moment: 44 7.331288e+00 -1.710256e-01 -1.025120e-02 7.333290e+00 1.863428e+01 -4.347037e-01 -2.605596e-02 1.863937e+01 > Electronic dipole moment: 45 7.333653e+00 -1.767703e-01 -1.715818e-03 7.335783e+00 1.864029e+01 -4.493053e-01 -4.361176e-03 1.864570e+01 > Electronic dipole moment: 46 5.198807e+00 -3.207286e-01 -4.677677e-02 5.208901e+00 1.321405e+01 -8.152110e-01 -1.188947e-01 1.323971e+01 > Electronic dipole moment: 47 5.598420e+00 -6.250632e-01 -3.302781e-02 5.633303e+00 1.422977e+01 -1.588752e+00 -8.394833e-02 1.431843e+01 > Electronic dipole moment: 48 5.989076e+00 -6.642981e-01 6.895205e-03 6.025809e+00 1.522272e+01 -1.688478e+00 1.752587e-02 1.531608e+01 > Electronic dipole moment: 49 5.847555e+00 8.607344e-01 6.435458e-04 5.910564e+00 1.486301e+01 2.187769e+00 1.635730e-03 1.502316e+01 < Transition dipole moment: 0 -> 1 -1.118444e-01 -1.561784e-01 -2.573410e-02 1.938121e-01 -2.842803e-01 -3.969660e-01 -6.540957e-02 4.926212e-01 < Transition dipole moment: 0 -> 2 3.500864e-02 6.457831e-02 1.359872e+00 1.361854e+00 8.898311e-02 1.641417e-01 3.456449e+00 3.461489e+00 < Transition dipole moment: 0 -> 3 1.620835e-01 1.345262e+00 -7.365429e-02 1.356992e+00 4.119752e-01 3.419316e+00 -1.872106e-01 3.449129e+00 < Transition dipole moment: 0 -> 4 -1.749022e-03 -9.050795e-02 -1.317183e-01 1.598263e-01 -4.445571e-03 -2.300483e-01 -3.347945e-01 4.062380e-01 < Transition dipole moment: 0 -> 5 -2.060249e-02 -1.358927e-02 -1.975793e-02 3.161497e-02 -5.236631e-02 -3.454047e-02 -5.021965e-02 8.035726e-02 < Transition dipole moment: 0 -> 6 -2.355488e-03 2.308803e-03 1.808612e-02 1.838441e-02 -5.987055e-03 5.868393e-03 4.597035e-02 4.672853e-02 < Transition dipole moment: 0 -> 7 -6.284093e-02 -5.323691e-03 1.589540e-01 1.710079e-01 -1.597258e-01 -1.353148e-02 4.040208e-01 4.346587e-01 < Transition dipole moment: 0 -> 8 -1.548297e+00 2.493868e-01 5.129108e-02 1.569092e+00 -3.935380e+00 6.338781e-01 1.303689e-01 3.988235e+00 < Transition dipole moment: 0 -> 9 5.792669e-02 2.826650e-02 6.839943e-01 6.870245e-01 1.472350e-01 7.184628e-02 1.738540e+00 1.746243e+00 < Transition dipole moment: 0 -> 10 -1.559158e-01 -6.352135e-01 2.343820e-02 6.544886e-01 -3.962984e-01 -1.614552e+00 5.957398e-02 1.663544e+00 < Transition dipole moment: 0 -> 11 4.371942e-02 1.174372e-01 -2.539840e-02 1.278592e-01 1.111237e-01 2.984957e-01 -6.455631e-02 3.249856e-01 < Transition dipole moment: 0 -> 12 -1.835135e-02 -1.988203e-02 -2.396885e-01 2.412108e-01 -4.664449e-02 -5.053510e-02 -6.092276e-01 6.130969e-01 < Transition dipole moment: 0 -> 13 1.226145e-03 3.436391e-03 -3.688926e-02 3.706926e-02 3.116549e-03 8.734437e-03 -9.376317e-02 9.422067e-02 < Transition dipole moment: 0 -> 14 -4.024922e-03 7.641114e-03 -4.159243e-03 9.585715e-03 -1.023033e-02 1.942178e-02 -1.057174e-02 2.436446e-02 < Transition dipole moment: 0 -> 15 -2.384050e-03 -1.768759e-03 2.179608e-03 3.682783e-03 -6.059652e-03 -4.495739e-03 5.540011e-03 9.360704e-03 < Transition dipole moment: 0 -> 16 7.450206e-03 -3.664228e-02 -6.123607e-01 6.135013e-01 1.893654e-02 -9.313540e-02 -1.556466e+00 1.559365e+00 < Transition dipole moment: 0 -> 17 -4.651214e-03 -6.666583e-01 4.862223e-02 6.684452e-01 -1.182221e-02 -1.694477e+00 1.235854e-01 1.699019e+00 < Transition dipole moment: 0 -> 18 4.208700e-03 6.234557e-02 1.747129e-02 6.488397e-02 1.069745e-02 1.584667e-01 4.440761e-02 1.649186e-01 < Transition dipole moment: 0 -> 19 -2.322641e-03 -2.435729e-02 -2.689451e-02 3.635913e-02 -5.903567e-03 -6.191006e-02 -6.835903e-02 9.241572e-02 < Transition dipole moment: 0 -> 20 -1.309714e-02 1.722918e-02 -1.333568e-02 2.542086e-02 -3.328961e-02 4.379221e-02 -3.389593e-02 6.461339e-02 < Transition dipole moment: 0 -> 21 4.028466e-01 6.174913e-02 1.869918e-02 4.079804e-01 1.023934e+00 1.569507e-01 4.752858e-02 1.036983e+00 < Transition dipole moment: 0 -> 22 -8.601329e-03 -2.077280e-03 -4.300465e-03 9.838290e-03 -2.186240e-02 -5.279921e-03 -1.093069e-02 2.500644e-02 < Transition dipole moment: 0 -> 23 1.363854e-02 -1.117716e-03 2.597930e-04 1.368673e-02 3.466572e-02 -2.840951e-03 6.603281e-04 3.478820e-02 < Transition dipole moment: 0 -> 24 -2.478471e-03 5.419958e-03 1.717469e-02 1.817935e-02 -6.299647e-03 1.377616e-02 4.365371e-02 4.620730e-02 < Transition dipole moment: 0 -> 25 -1.105736e-03 1.531997e-02 -3.839056e-02 4.134923e-02 -2.810501e-03 3.893948e-02 -9.757908e-02 1.050993e-01 < Transition dipole moment: 0 -> 26 -1.993180e-03 6.246820e-04 2.615843e-03 3.347481e-03 -5.066159e-03 1.587784e-03 6.648811e-03 8.508449e-03 < Transition dipole moment: 0 -> 27 3.354249e-03 4.601006e-02 -1.493655e-01 1.563273e-01 8.525652e-03 1.169459e-01 -3.796494e-01 3.973445e-01 < Transition dipole moment: 0 -> 28 -1.924436e-02 8.941509e-02 7.431029e-01 7.487105e-01 -4.891429e-02 2.272705e-01 1.888780e+00 1.903033e+00 < Transition dipole moment: 0 -> 29 -9.485346e-02 6.244805e-01 -8.089179e-02 6.368019e-01 -2.410935e-01 1.587272e+00 -2.056065e-01 1.618589e+00 < Transition dipole moment: 0 -> 30 1.234456e-01 3.129465e-01 1.489131e-02 3.367433e-01 3.137674e-01 7.954308e-01 3.784994e-02 8.559163e-01 < Transition dipole moment: 0 -> 31 4.299735e-02 1.243232e-01 6.373826e-02 1.461766e-01 1.092884e-01 3.159982e-01 1.620065e-01 3.715440e-01 < Transition dipole moment: 0 -> 32 1.073663e-02 -3.119279e-03 1.969313e-02 2.264563e-02 2.728979e-02 -7.928418e-03 5.005496e-02 5.755946e-02 < Transition dipole moment: 0 -> 33 -5.049212e-03 -4.498664e-02 1.043535e-01 1.137495e-01 -1.283382e-02 -1.143447e-01 2.652403e-01 2.891225e-01 < Transition dipole moment: 0 -> 34 3.305217e-02 3.172199e-01 -1.388295e-01 3.478427e-01 8.401024e-02 8.062927e-01 -3.528695e-01 8.841281e-01 < Transition dipole moment: 0 -> 35 -1.494908e-02 -1.471995e-01 -2.666062e-01 3.049099e-01 -3.799678e-02 -3.741440e-01 -6.776454e-01 7.750037e-01 < Transition dipole moment: 0 -> 36 3.954567e-02 4.870303e-04 1.030319e-03 3.956209e-02 1.005151e-01 1.237908e-03 2.618810e-03 1.005568e-01 < Transition dipole moment: 0 -> 37 2.760136e-02 4.405296e-04 5.786873e-03 2.820491e-02 7.015567e-02 1.119715e-03 1.470877e-02 7.168974e-02 < Transition dipole moment: 0 -> 38 5.694093e-02 1.267048e-03 6.591126e-04 5.695884e-02 1.447294e-01 3.220516e-03 1.675298e-03 1.447750e-01 < Transition dipole moment: 0 -> 39 1.083132e+00 -2.032955e-02 -2.610359e-03 1.083326e+00 2.753049e+00 -5.167256e-02 -6.634871e-03 2.753542e+00 < Transition dipole moment: 0 -> 40 2.792473e-02 3.658863e-04 7.821329e-03 2.900169e-02 7.097761e-02 9.299904e-04 1.987984e-02 7.371495e-02 < Transition dipole moment: 0 -> 41 1.032320e-03 4.708500e-03 2.592559e-03 5.473300e-03 2.623897e-03 1.196782e-02 6.589628e-03 1.391174e-02 < Transition dipole moment: 0 -> 42 8.032183e-02 -5.645468e-03 3.350375e-04 8.052068e-02 2.041578e-01 -1.434935e-02 8.515807e-04 2.046632e-01 < Transition dipole moment: 0 -> 43 1.040201e+00 -1.199663e-02 2.954886e-03 1.040274e+00 2.643928e+00 -3.049241e-02 7.510573e-03 2.644114e+00 < Transition dipole moment: 0 -> 44 -3.749651e-02 -1.814612e-02 -2.385025e-01 2.421130e-01 -9.530663e-02 -4.612285e-02 -6.062130e-01 6.153901e-01 < Transition dipole moment: 0 -> 45 -1.547467e-01 -2.241018e-01 1.376219e-02 2.726858e-01 -3.933270e-01 -5.696100e-01 3.498001e-02 6.930983e-01 < Transition dipole moment: 0 -> 46 3.804169e-02 4.191453e-03 4.178408e-03 3.849932e-02 9.669236e-02 1.065361e-02 1.062046e-02 9.785553e-02 < Transition dipole moment: 0 -> 47 -7.926593e-01 3.568011e-02 4.913767e-03 7.934771e-01 -2.014739e+00 9.068981e-02 1.248955e-02 2.016818e+00 < Transition dipole moment: 0 -> 48 2.401292e-03 -4.424909e-03 -6.948841e-03 8.580933e-03 6.103476e-03 -1.124700e-02 -1.766220e-02 2.181056e-02 < Transition dipole moment: 0 -> 49 -1.126068e-03 5.031786e-03 -3.464105e-03 6.211837e-03 -2.862181e-03 1.278953e-02 -8.804879e-03 1.578892e-02 > Transition dipole moment: 0 -> 1 -1.439809e-03 1.999898e-05 -3.105492e-06 1.439951e-03 -3.659630e-03 5.083233e-05 -7.893375e-06 3.659991e-03 > Transition dipole moment: 0 -> 2 -3.333316e-02 4.193204e-04 -3.371033e-04 3.333750e-02 -8.472446e-02 1.065806e-03 -8.568314e-04 8.473550e-02 > Transition dipole moment: 0 -> 3 -1.078189e-02 -7.811557e-05 -3.193556e-03 1.124517e-02 -2.740482e-02 -1.985500e-04 -8.117212e-03 2.858239e-02 > Transition dipole moment: 0 -> 4 -1.152947e+00 1.628560e-02 -6.981784e-03 1.153083e+00 -2.930500e+00 4.139388e-02 -1.774593e-02 2.930846e+00 > Transition dipole moment: 0 -> 5 6.363880e-02 -8.148394e-02 -1.501098e-01 1.822704e-01 1.617537e-01 -2.071116e-01 -3.815412e-01 4.632852e-01 > Transition dipole moment: 0 -> 6 6.578582e-02 -1.568865e-01 7.157440e-02 1.845645e-01 1.672109e-01 -3.987659e-01 1.819240e-01 4.691163e-01 > Transition dipole moment: 0 -> 7 -2.956963e-02 6.307540e-04 -1.699088e-03 2.962512e-02 -7.515853e-02 1.603217e-03 -4.318652e-03 7.529957e-02 > Transition dipole moment: 0 -> 8 -1.296246e-01 2.521708e-04 6.504970e-04 1.296265e-01 -3.294730e-01 6.409544e-04 1.653399e-03 3.294777e-01 > Transition dipole moment: 0 -> 9 6.505510e-02 -1.206462e-04 -9.157868e-04 6.506165e-02 1.653536e-01 -3.066521e-04 -2.327698e-03 1.653703e-01 > Transition dipole moment: 0 -> 10 1.338964e-03 -1.439350e-03 -8.392913e-03 8.620066e-03 3.403307e-03 -3.658463e-03 -2.133266e-02 2.191003e-02 > Transition dipole moment: 0 -> 11 6.074786e-03 -6.116503e-03 2.191311e-03 8.894745e-03 1.544057e-02 -1.554660e-02 5.569759e-03 2.260819e-02 > Transition dipole moment: 0 -> 12 -1.130138e-03 -2.474187e-03 -3.733531e-02 3.743427e-02 -2.872524e-03 -6.288757e-03 -9.489692e-02 9.514844e-02 > Transition dipole moment: 0 -> 13 1.558012e-01 6.442948e-01 -2.876171e-02 6.634885e-01 3.960073e-01 1.637634e+00 -7.310498e-02 1.686420e+00 > Transition dipole moment: 0 -> 14 2.832263e-03 4.173370e-02 -7.684684e-03 4.252972e-02 7.198895e-03 1.060765e-01 -1.953252e-02 1.080998e-01 > Transition dipole moment: 0 -> 15 -1.006747e-02 9.920846e-02 -1.325919e-03 9.972678e-02 -2.558897e-02 2.521628e-01 -3.370152e-03 2.534803e-01 > Transition dipole moment: 0 -> 16 2.929000e-02 -2.450142e-02 1.185030e-01 1.245038e-01 7.444777e-02 -6.227640e-02 3.012047e-01 3.164570e-01 > Transition dipole moment: 0 -> 17 -4.107450e-02 1.438108e-02 2.209773e-01 2.252219e-01 -1.044010e-01 3.655306e-02 5.616684e-01 5.724571e-01 > Transition dipole moment: 0 -> 18 6.554184e-02 -5.910528e-02 4.235363e-02 9.789279e-02 1.665908e-01 -1.502307e-01 1.076522e-01 2.488187e-01 > Transition dipole moment: 0 -> 19 3.422265e-02 -4.024394e-02 1.092497e-01 1.213518e-01 8.698532e-02 -1.022899e-01 2.776850e-01 3.084455e-01 > Transition dipole moment: 0 -> 20 -1.153629e-01 1.411392e-01 3.966141e-02 1.865527e-01 -2.932234e-01 3.587402e-01 1.008093e-01 4.741697e-01 > Transition dipole moment: 0 -> 21 -1.728221e-01 2.349992e-01 5.079480e-03 2.917498e-01 -4.392701e-01 5.973086e-01 1.291075e-02 7.415541e-01 > Transition dipole moment: 0 -> 22 3.938412e-01 -6.419467e-02 -6.847755e-03 3.990974e-01 1.001045e+00 -1.631666e-01 -1.740526e-02 1.014405e+00 > Transition dipole moment: 0 -> 23 -9.025817e-03 2.720293e-05 1.468038e-01 1.470810e-01 -2.294134e-02 6.914298e-05 3.731382e-01 3.738428e-01 > Transition dipole moment: 0 -> 24 1.533849e-02 -1.199535e-03 -2.080836e-02 2.587849e-02 3.898655e-02 -3.048913e-03 -5.288959e-02 6.577656e-02 > Transition dipole moment: 0 -> 25 4.836417e-02 -7.802063e-02 -6.971113e-03 9.205927e-02 1.229295e-01 -1.983087e-01 -1.771880e-02 2.339914e-01 > Transition dipole moment: 0 -> 26 2.330147e-01 -1.046934e-01 -7.961779e-03 2.555777e-01 5.922644e-01 -2.661042e-01 -2.023683e-02 6.496138e-01 > Transition dipole moment: 0 -> 27 7.492792e-02 1.657779e-02 1.294554e-03 7.675084e-02 1.904478e-01 4.213656e-02 3.290430e-03 1.950812e-01 > Transition dipole moment: 0 -> 28 3.399426e-03 -3.129108e-03 -8.595582e-02 8.607991e-02 8.640480e-03 -7.953401e-03 -2.184780e-01 2.187934e-01 > Transition dipole moment: 0 -> 29 2.114930e-02 3.305312e-03 7.285439e-03 2.261185e-02 5.375617e-02 8.401266e-03 1.851774e-02 5.747359e-02 > Transition dipole moment: 0 -> 30 1.292314e-02 -4.585300e-04 -1.662054e-02 2.105849e-02 3.284734e-02 -1.165467e-03 -4.224520e-02 5.352535e-02 > Transition dipole moment: 0 -> 31 2.988735e-01 -7.171521e-03 4.758208e-03 2.989974e-01 7.596608e-01 -1.822819e-02 1.209416e-02 7.599757e-01 > Transition dipole moment: 0 -> 32 -5.627068e-03 -2.643791e-04 8.265145e-02 8.284320e-02 -1.430258e-02 -6.719848e-04 2.100791e-01 2.105664e-01 > Transition dipole moment: 0 -> 33 8.894100e-02 -6.707057e-02 -1.685308e-03 1.114083e-01 2.260655e-01 -1.704764e-01 -4.283625e-03 2.831716e-01 > Transition dipole moment: 0 -> 34 -8.096249e-05 4.761609e-03 -1.220202e-01 1.221131e-01 -2.057862e-04 1.210281e-02 -3.101444e-01 3.103805e-01 > Transition dipole moment: 0 -> 35 1.885624e-02 3.624337e-02 2.201199e-02 4.640762e-02 4.792779e-02 9.212148e-02 5.594891e-02 1.179564e-01 > Transition dipole moment: 0 -> 36 -6.667015e-02 -2.833227e-02 4.686303e-03 7.259192e-02 -1.694586e-01 -7.201347e-02 1.191140e-02 1.845103e-01 > Transition dipole moment: 0 -> 37 1.812408e-02 7.064825e-03 1.406022e-02 2.400174e-02 4.606682e-02 1.795700e-02 3.573752e-02 6.100636e-02 > Transition dipole moment: 0 -> 38 6.291376e-03 -3.341617e-03 4.855848e-04 7.140281e-03 1.599109e-02 -8.493545e-03 1.234234e-03 1.814879e-02 > Transition dipole moment: 0 -> 39 -2.980923e-02 1.956097e-02 4.580206e-04 3.565714e-02 -7.576751e-02 4.971904e-02 1.164172e-03 9.063142e-02 > Transition dipole moment: 0 -> 40 -6.359486e-01 -5.155845e-02 6.506935e-03 6.380684e-01 -1.616421e+00 -1.310485e-01 1.653898e-02 1.621808e+00 > Transition dipole moment: 0 -> 41 1.730292e-02 8.862506e-04 -1.939157e-01 1.946881e-01 4.397964e-02 2.252625e-03 -4.928846e-01 4.948480e-01 > Transition dipole moment: 0 -> 42 -2.928318e-01 2.812706e-01 1.204926e-03 4.060358e-01 -7.443044e-01 7.149186e-01 3.062616e-03 1.032040e+00 > Transition dipole moment: 0 -> 43 4.110646e-01 -1.200120e-02 -3.944208e-03 4.112586e-01 1.044822e+00 -3.050401e-02 -1.002518e-02 1.045315e+00 > Transition dipole moment: 0 -> 44 -3.611821e-03 2.356213e-02 1.540597e-01 1.558930e-01 -9.180336e-03 5.988898e-02 3.915809e-01 3.962405e-01 > Transition dipole moment: 0 -> 45 -1.218145e-02 1.532108e-01 -3.510608e-02 1.576527e-01 -3.096216e-02 3.894232e-01 -8.923079e-02 4.007134e-01 > Transition dipole moment: 0 -> 46 1.342253e-02 1.545762e-02 5.063457e-01 5.067594e-01 3.411668e-02 3.928937e-02 1.287003e+00 1.288054e+00 > Transition dipole moment: 0 -> 47 -4.212823e-01 -4.524982e-02 2.423036e-03 4.237124e-01 -1.070793e+00 -1.150136e-01 6.158746e-03 1.076970e+00 > Transition dipole moment: 0 -> 48 1.128239e-02 8.142052e-04 -1.454683e-01 1.459075e-01 2.867698e-02 2.069504e-03 -3.697437e-01 3.708598e-01 > Transition dipole moment: 0 -> 49 -1.437808e-01 2.066169e-01 -1.254135e-03 2.517242e-01 -3.654545e-01 5.251679e-01 -3.187693e-03 6.398191e-01 < (inc. core rep.): -1.185671e+01 -3.226400e+02 > (inc. core rep.): 4.090989e+00 1.113224e+02 < Energy of MO: 0 occ -1.270923e+00 -3.458385e+01 < Energy of MO: 1 occ -8.305417e-01 -2.260037e+01 < Energy of MO: 2 occ -5.669559e-01 -1.542778e+01 < Energy of MO: 3 occ -5.648142e-01 -1.536950e+01 < Energy of MO: 4 occ -4.996473e-01 -1.359620e+01 < Energy of MO: 5 occ -4.425299e-01 -1.204195e+01 < Energy of MO: 6 occ -4.384160e-01 -1.193000e+01 < Energy of MO: 7 unocc 1.457715e-01 3.966677e+00 < Energy of MO: 8 unocc 1.483982e-01 4.038153e+00 < Energy of MO: 9 unocc 1.508288e-01 4.104294e+00 < Energy of MO: 10 unocc 1.560210e-01 4.245581e+00 < Energy of MO: 11 unocc 1.738398e-01 4.730459e+00 < Energy of MO: 12 unocc 1.808359e-01 4.920834e+00 < Energy of MO: 13 unocc 1.839963e-01 5.006834e+00 > Energy of MO: 0 occ -3.536667e+00 -9.623838e+01 > Energy of MO: 1 occ -3.087485e+00 -8.401543e+01 > Energy of MO: 2 occ -2.807666e+00 -7.640108e+01 > Energy of MO: 3 occ -2.801162e+00 -7.622410e+01 > Energy of MO: 4 occ -2.710865e+00 -7.376698e+01 > Energy of MO: 5 occ -2.652649e+00 -7.218283e+01 > Energy of MO: 6 occ -2.580907e+00 -7.023061e+01 > Energy of MO: 7 unocc -2.518803e+00 -6.854067e+01 > Energy of MO: 8 unocc -2.504984e+00 -6.816463e+01 > Energy of MO: 9 unocc -2.498964e+00 -6.800083e+01 > Energy of MO: 10 unocc -2.441798e+00 -6.644523e+01 > Energy of MO: 11 unocc -2.103187e+00 -5.723110e+01 > Energy of MO: 12 unocc -2.047859e+00 -5.572552e+01 > Energy of MO: 13 unocc -2.027243e+00 -5.516454e+01 < Electronic energy(SCF): -1.212575e+01 -3.299611e+02 > Electronic energy(SCF): 4.324247e+00 1.176697e+02 < Total Dipole moment(SCF): -9.516280e-02 -3.236123e-02 3.185552e-02 1.054418e-01 -2.418798e-01 -8.225406e-02 8.096867e-02 2.680065e-01 > Total Dipole moment(SCF): 6.398106e+00 -2.343986e-01 4.336919e-02 6.402545e+00 1.626237e+01 -5.957819e-01 1.102335e-01 1.627365e+01 < Electronic Dipole moment(SCF): -6.560722e-02 2.512578e-02 2.717331e-02 7.532597e-02 -1.667570e-01 6.386337e-02 6.906768e-02 1.914596e-01 > Electronic Dipole moment(SCF): 6.427661e+00 -1.769116e-01 3.868698e-02 6.430212e+00 1.633749e+01 -4.496645e-01 9.833252e-02 1.634397e+01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.169490e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.140277e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 4.161543e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 3.663331e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 3.767790e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 3.616478e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 3.876352e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 4.012179e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -5.829581e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.504221e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Excitation energies: 1 2.698368e-01 7.342693e+00 5.552405e-01 (5 -> 9) < Excitation energies: 2 2.864341e-01 7.794330e+00 8.194365e-01 (6 -> 7) < Excitation energies: 3 2.892145e-01 7.869989e+00 7.181694e-01 (5 -> 7) < Excitation energies: 4 2.944230e-01 8.011721e+00 -6.347186e-01 (6 -> 10) < Excitation energies: 5 2.969906e-01 8.081590e+00 4.555720e-01 (5 -> 10) < Excitation energies: 6 3.008738e-01 8.187259e+00 5.779903e-01 (5 -> 13) < Excitation energies: 7 3.245130e-01 8.830519e+00 -6.522664e-01 (6 -> 9) < Excitation energies: 8 3.251790e-01 8.848643e+00 -7.939783e-01 (4 -> 7) < Excitation energies: 9 3.366993e-01 9.162126e+00 8.261022e-01 (6 -> 11) < Excitation energies: 10 3.398507e-01 9.247883e+00 8.753582e-01 (5 -> 11) < Excitation energies: 11 3.435659e-01 9.348978e+00 4.637147e-01 (5 -> 9) < Excitation energies: 12 3.477066e-01 9.461653e+00 4.665513e-01 (6 -> 8) < Excitation energies: 13 3.505407e-01 9.538774e+00 6.614689e-01 (5 -> 12) < Excitation energies: 14 3.617243e-01 9.843099e+00 5.710785e-01 (6 -> 13) < Excitation energies: 15 3.640292e-01 9.905819e+00 5.546098e-01 (6 -> 12) < Excitation energies: 16 3.895481e-01 1.060023e+01 8.075113e-01 (4 -> 8) < Excitation energies: 17 3.943489e-01 1.073087e+01 8.900738e-01 (4 -> 9) < Excitation energies: 18 4.011423e-01 1.091573e+01 8.252666e-01 (4 -> 10) < Excitation energies: 19 4.046667e-01 1.101163e+01 8.634860e-01 (4 -> 12) < Excitation energies: 20 4.055085e-01 1.103453e+01 9.518572e-01 (4 -> 13) < Excitation energies: 21 4.140163e-01 1.126605e+01 8.115755e-01 (4 -> 11) < Excitation energies: 22 4.357182e-01 1.185659e+01 -7.237143e-01 (3 -> 7) < Excitation energies: 23 4.383690e-01 1.192872e+01 -7.171431e-01 (2 -> 7) < Excitation energies: 24 4.663472e-01 1.269006e+01 7.150952e-01 (3 -> 8) < Excitation energies: 25 4.704169e-01 1.280080e+01 6.390093e-01 (2 -> 8) < Excitation energies: 26 4.732044e-01 1.287665e+01 6.887897e-01 (3 -> 9) < Excitation energies: 27 4.754722e-01 1.293836e+01 8.239125e-01 (2 -> 9) < Excitation energies: 28 4.792380e-01 1.304083e+01 7.463848e-01 (3 -> 10) < Excitation energies: 29 4.830805e-01 1.314539e+01 7.039680e-01 (2 -> 10) < Excitation energies: 30 4.885943e-01 1.329543e+01 5.461084e-01 (3 -> 12) < Excitation energies: 31 4.916764e-01 1.337930e+01 7.951187e-01 (3 -> 11) < Excitation energies: 32 4.931322e-01 1.341892e+01 8.122888e-01 (2 -> 11) < Excitation energies: 33 4.970904e-01 1.352663e+01 -7.257111e-01 (2 -> 12) < Excitation energies: 34 5.041323e-01 1.371825e+01 6.667655e-01 (2 -> 13) < Excitation energies: 35 5.056855e-01 1.376051e+01 5.800410e-01 (3 -> 13) < Excitation energies: 36 7.121759e-01 1.937945e+01 8.826177e-01 (1 -> 7) < Excitation energies: 37 7.179589e-01 1.953681e+01 8.833470e-01 (1 -> 8) < Excitation energies: 38 7.199055e-01 1.958978e+01 9.326115e-01 (1 -> 9) < Excitation energies: 39 7.306617e-01 1.988248e+01 9.270980e-01 (1 -> 10) < Excitation energies: 40 7.479971e-01 2.035420e+01 8.028363e-01 (1 -> 12) < Excitation energies: 41 7.502351e-01 2.041510e+01 7.138269e-01 (1 -> 13) < Excitation energies: 42 7.505546e-01 2.042379e+01 6.571975e-01 (1 -> 11) < Excitation energies: 43 1.111090e+00 3.023454e+01 -7.233280e-01 (0 -> 7) < Excitation energies: 44 1.153561e+00 3.139024e+01 8.588259e-01 (0 -> 8) < Excitation energies: 45 1.156542e+00 3.147136e+01 9.350851e-01 (0 -> 9) < Excitation energies: 46 1.166756e+00 3.174930e+01 9.249432e-01 (0 -> 10) < Excitation energies: 47 1.175528e+00 3.198801e+01 8.493298e-01 (0 -> 11) < Excitation energies: 48 1.181629e+00 3.215403e+01 9.818218e-01 (0 -> 12) < Excitation energies: 49 1.184753e+00 3.223904e+01 9.851069e-01 (0 -> 13) > Excitation energies: 1 -5.328447e-02 -1.449956e+00 1.695674e-03 (6 -> 7) > Excitation energies: 2 -4.215011e-02 -1.146972e+00 2.271786e-02 (6 -> 7) > Excitation energies: 3 -1.260571e-02 -3.430217e-01 2.745748e-02 (6 -> 7) > Excitation energies: 4 3.152116e-02 8.577412e-01 9.701801e-01 (6 -> 7) > Excitation energies: 5 3.870800e-02 1.053307e+00 9.972955e-01 (6 -> 8) > Excitation energies: 6 4.555106e-02 1.239517e+00 9.980838e-01 (6 -> 9) > Excitation energies: 7 7.941111e-02 2.160903e+00 3.973036e-02 (6 -> 7) > Excitation energies: 8 8.870969e-02 2.413933e+00 8.322852e-02 (6 -> 7) > Excitation energies: 9 1.586956e-01 4.318361e+00 9.099098e-02 (6 -> 11) > Excitation energies: 10 1.904894e-01 5.183521e+00 3.031485e-02 (6 -> 8) > Excitation energies: 11 1.967857e-01 5.354855e+00 3.081270e-02 (6 -> 9) > Excitation energies: 12 2.042757e-01 5.558670e+00 1.383889e-01 (6 -> 10) > Excitation energies: 13 2.596780e-01 7.066255e+00 9.198521e-01 (5 -> 11) > Excitation energies: 14 2.810628e-01 7.648169e+00 1.351450e-01 (5 -> 11) > Excitation energies: 15 2.844314e-01 7.739833e+00 1.968314e-02 (5 -> 13) > Excitation energies: 16 2.950022e-01 8.027483e+00 1.833057e-01 (5 -> 12) > Excitation energies: 17 2.990746e-01 8.138299e+00 9.364862e-01 (5 -> 12) > Excitation energies: 18 3.007316e-01 8.183388e+00 -1.749839e-01 (5 -> 13) > Excitation energies: 19 3.010918e-01 8.193192e+00 -1.053259e-01 (5 -> 13) > Excitation energies: 20 3.045128e-01 8.286280e+00 7.305039e-01 (5 -> 13) > Excitation energies: 21 3.069295e-01 8.352045e+00 4.860006e-02 (6 -> 11) > Excitation energies: 22 3.414928e-01 9.292566e+00 5.820706e-01 (6 -> 11) > Excitation energies: 23 3.544410e-01 9.644909e+00 9.378360e-01 (6 -> 12) > Excitation energies: 24 3.572252e-01 9.720669e+00 -9.113523e-02 (5 -> 10) > Excitation energies: 25 3.744776e-01 1.019014e+01 8.858828e-01 (6 -> 13) > Excitation energies: 26 4.138390e-01 1.126122e+01 6.230400e-01 (6 -> 11) > Excitation energies: 27 4.894974e-01 1.332001e+01 2.706434e-01 (4 -> 11) > Excitation energies: 28 5.304540e-01 1.443450e+01 1.768930e-01 (4 -> 12) > Excitation energies: 29 5.474338e-01 1.489655e+01 -5.974299e-02 (4 -> 11) > Excitation energies: 30 5.532284e-01 1.505423e+01 1.004667e-01 (4 -> 11) > Excitation energies: 31 5.605405e-01 1.525320e+01 9.179673e-01 (4 -> 11) > Excitation energies: 32 5.860556e-01 1.594751e+01 9.252999e-01 (4 -> 12) > Excitation energies: 33 6.049752e-01 1.646234e+01 9.298422e-01 (4 -> 13) > Excitation energies: 34 6.956590e-01 1.893000e+01 9.686659e-01 (3 -> 11) > Excitation energies: 35 6.966989e-01 1.895829e+01 9.718345e-01 (2 -> 11) > Excitation energies: 36 7.509013e-01 2.043323e+01 9.902066e-01 (3 -> 12) > Excitation energies: 37 7.538276e-01 2.051286e+01 9.919437e-01 (2 -> 12) > Excitation energies: 38 7.716255e-01 2.099717e+01 9.431032e-01 (3 -> 13) > Excitation energies: 39 7.723021e-01 2.101558e+01 9.458961e-01 (2 -> 13) > Excitation energies: 40 8.665374e-01 2.357987e+01 9.320564e-01 (1 -> 11) > Excitation energies: 41 8.888244e-01 2.418634e+01 9.432831e-01 (1 -> 12) > Excitation energies: 42 9.098938e-01 2.475967e+01 9.204697e-01 (1 -> 13) > Excitation energies: 43 9.883138e-01 2.689360e+01 9.766005e-01 (0 -> 7) > Excitation energies: 44 1.013916e+00 2.759028e+01 9.970488e-01 (0 -> 8) > Excitation energies: 45 1.020180e+00 2.776072e+01 9.975487e-01 (0 -> 9) > Excitation energies: 46 1.049750e+00 2.856539e+01 9.854992e-01 (0 -> 10) > Excitation energies: 47 1.386499e+00 3.772887e+01 9.851237e-01 (0 -> 11) > Excitation energies: 48 1.430729e+00 3.893242e+01 9.790805e-01 (0 -> 12) > Excitation energies: 49 1.450799e+00 3.947858e+01 9.775121e-01 (0 -> 13) < Total dipole moment: 0 -9.516280e-02 -3.236123e-02 3.185552e-02 1.054418e-01 -2.418798e-01 -8.225406e-02 8.096867e-02 2.680065e-01 < Total dipole moment: 1 -1.135378e-01 -8.318597e-02 7.833532e-02 1.610812e-01 -2.885844e-01 -2.114377e-01 1.991086e-01 4.094277e-01 < Total dipole moment: 2 -9.388901e-02 -3.791419e-02 7.155827e-03 1.015078e-01 -2.386421e-01 -9.636828e-02 1.818830e-02 2.580072e-01 < Total dipole moment: 3 -2.056004e-01 -3.098566e-02 1.442430e-02 2.084219e-01 -5.225842e-01 -7.875771e-02 3.666291e-02 5.297558e-01 < Total dipole moment: 4 5.545003e-02 8.552644e-02 -1.934748e-02 1.037487e-01 1.409399e-01 2.173866e-01 -4.917639e-02 2.637031e-01 < Total dipole moment: 5 1.156720e-02 6.876795e-02 -5.170869e-03 6.992546e-02 2.940090e-02 1.747907e-01 -1.314304e-02 1.777328e-01 < Total dipole moment: 6 -7.587742e-02 3.380317e-02 -2.454060e-04 8.306682e-02 -1.928612e-01 8.591911e-02 -6.237601e-04 2.111348e-01 < Total dipole moment: 7 -1.113584e-01 -1.018981e-01 9.238566e-02 1.769718e-01 -2.830448e-01 -2.589993e-01 2.348210e-01 4.498176e-01 < Total dipole moment: 8 -1.852202e-01 -5.919218e-02 -8.078819e-03 1.946163e-01 -4.707828e-01 -1.504516e-01 -2.053431e-02 4.946653e-01 < Total dipole moment: 9 -7.555244e-03 -6.195736e-03 7.614594e-02 7.677026e-02 -1.920352e-02 -1.574799e-02 1.935437e-01 1.951306e-01 < Total dipole moment: 10 -1.090016e-01 -2.848441e-02 5.219269e-02 1.241643e-01 -2.770544e-01 -7.240017e-02 1.326606e-01 3.155943e-01 < Total dipole moment: 11 -1.350283e-01 -1.059241e-01 5.892597e-02 1.814520e-01 -3.432079e-01 -2.692323e-01 1.497749e-01 4.612052e-01 < Total dipole moment: 12 -9.276606e-02 -5.855608e-02 9.235977e-02 1.434039e-01 -2.357879e-01 -1.488347e-01 2.347552e-01 3.644965e-01 < Total dipole moment: 13 -1.041106e-02 -4.284323e-03 1.837689e-02 2.155124e-02 -2.646229e-02 -1.088966e-02 4.670941e-02 5.477779e-02 < Total dipole moment: 14 6.748768e-03 4.806710e-02 2.564988e-03 4.860629e-02 1.715366e-02 1.221744e-01 6.519551e-03 1.235449e-01 < Total dipole moment: 15 4.028514e-02 2.823813e-02 1.884121e-04 4.919674e-02 1.023946e-01 7.177418e-02 4.788958e-04 1.250457e-01 < Total dipole moment: 16 -1.903817e-01 -4.467323e-02 8.094653e-02 2.116441e-01 -4.839020e-01 -1.135480e-01 2.057456e-01 5.379457e-01 < Total dipole moment: 17 -1.441073e-01 -2.369018e-01 7.082052e-02 2.861904e-01 -3.662843e-01 -6.021445e-01 1.800078e-01 7.274236e-01 < Total dipole moment: 18 2.725724e-02 1.060319e-01 -5.268458e-02 1.214965e-01 6.928100e-02 2.695063e-01 -1.339109e-01 3.088132e-01 < Total dipole moment: 19 3.531695e-02 -1.521860e-02 -2.783169e-02 4.747100e-02 8.976675e-02 -3.868182e-02 -7.074112e-02 1.206593e-01 < Total dipole moment: 20 -9.767661e-02 -9.783239e-03 4.086134e-03 9.825034e-02 -2.482692e-01 -2.486652e-02 1.038592e-02 2.497275e-01 < Total dipole moment: 21 -8.203725e-02 -4.999605e-02 3.456179e-02 1.020991e-01 -2.085179e-01 -1.270773e-01 8.784734e-02 2.595102e-01 < Total dipole moment: 22 -3.015135e-01 -7.098678e-02 3.366602e-02 3.115813e-01 -7.663711e-01 -1.804304e-01 8.557051e-02 7.919609e-01 < Total dipole moment: 23 -1.480104e-01 -3.109219e-02 5.446584e-03 1.513389e-01 -3.762050e-01 -7.902848e-02 1.384384e-02 3.846653e-01 < Total dipole moment: 24 -2.474789e-01 -6.624328e-02 9.097787e-02 2.718657e-01 -6.290287e-01 -1.683737e-01 2.312427e-01 6.910137e-01 < Total dipole moment: 25 -2.045835e-01 -8.627519e-02 8.030991e-02 2.361091e-01 -5.199995e-01 -2.192897e-01 2.041275e-01 6.001295e-01 < Total dipole moment: 26 -2.148077e-01 -1.539043e-01 8.890554e-02 2.788065e-01 -5.459868e-01 -3.911858e-01 2.259754e-01 7.086557e-01 < Total dipole moment: 27 -1.617328e-01 -2.049821e-01 8.239048e-02 2.737943e-01 -4.110838e-01 -5.210126e-01 2.094158e-01 6.959159e-01 < Total dipole moment: 28 -9.196281e-02 7.064431e-02 -1.583214e-02 1.170403e-01 -2.337462e-01 1.795600e-01 -4.024130e-02 2.974869e-01 < Total dipole moment: 29 -3.327268e-02 9.250553e-02 -2.681047e-02 1.018977e-01 -8.457073e-02 2.351257e-01 -6.814542e-02 2.589982e-01 < Total dipole moment: 30 -7.987036e-02 -2.922706e-03 9.273926e-03 8.046007e-02 -2.030103e-01 -7.428778e-03 2.357197e-02 2.045091e-01 < Total dipole moment: 31 -2.027612e-01 -5.156284e-02 5.733346e-02 2.169285e-01 -5.153677e-01 -1.310597e-01 1.457271e-01 5.513772e-01 < Total dipole moment: 32 -7.930860e-02 -1.415793e-02 3.444960e-02 8.761893e-02 -2.015824e-01 -3.598588e-02 8.756217e-02 2.227051e-01 < Total dipole moment: 33 -4.268682e-02 -1.529239e-02 -1.027547e-03 4.535502e-02 -1.084991e-01 -3.886939e-02 -2.611764e-03 1.152810e-01 < Total dipole moment: 34 -1.094123e-01 -8.798506e-04 9.729125e-03 1.098475e-01 -2.780983e-01 -2.236358e-03 2.472898e-02 2.792046e-01 < Total dipole moment: 35 -8.642643e-02 -8.719444e-03 3.670011e-03 8.694266e-02 -2.196741e-01 -2.216262e-02 9.328240e-03 2.209862e-01 < Total dipole moment: 36 -1.731971e-01 -6.218629e-02 2.259121e-02 1.854042e-01 -4.402231e-01 -1.580618e-01 5.742114e-02 4.712506e-01 < Total dipole moment: 37 -1.757641e-01 -4.058674e-02 1.341727e-01 2.248168e-01 -4.467478e-01 -1.031612e-01 3.410331e-01 5.714275e-01 < Total dipole moment: 38 -1.066545e-01 -2.514964e-01 1.182002e-01 2.976524e-01 -2.710887e-01 -6.392403e-01 3.004350e-01 7.565570e-01 < Total dipole moment: 39 5.442397e-02 1.296468e-01 -1.514811e-02 1.414204e-01 1.383320e-01 3.295293e-01 -3.850266e-02 3.594548e-01 < Total dipole moment: 40 4.517383e-02 -3.268248e-02 3.821366e-02 6.759514e-02 1.148204e-01 -8.307060e-02 9.712946e-02 1.718097e-01 < Total dipole moment: 41 -2.722448e-02 -2.483602e-02 5.268343e-02 6.429264e-02 -6.919773e-02 -6.312688e-02 1.339080e-01 1.634156e-01 < Total dipole moment: 42 -3.853788e-02 -2.460194e-02 6.475931e-02 7.927289e-02 -9.795354e-02 -6.253190e-02 1.646018e-01 2.014916e-01 < Total dipole moment: 43 -2.826827e-01 -7.776412e-02 3.993835e-02 2.958916e-01 -7.185079e-01 -1.976567e-01 1.015132e-01 7.520816e-01 < Total dipole moment: 44 -3.241688e-01 -6.581571e-02 1.152838e-01 3.502963e-01 -8.239551e-01 -1.672869e-01 2.930222e-01 8.903644e-01 < Total dipole moment: 45 -2.455680e-01 -2.695746e-01 1.071275e-01 3.800663e-01 -6.241718e-01 -6.851905e-01 2.722909e-01 9.660325e-01 < Total dipole moment: 46 -8.984221e-02 1.023665e-01 -2.401411e-02 1.383011e-01 -2.283562e-01 2.601897e-01 -6.103780e-02 3.515264e-01 < Total dipole moment: 47 -2.213788e-01 -7.271536e-02 6.968080e-02 2.432108e-01 -5.626888e-01 -1.848240e-01 1.771110e-01 6.181803e-01 < Total dipole moment: 48 -5.284326e-02 -4.836515e-02 -6.601691e-05 7.163520e-02 -1.343142e-01 -1.229320e-01 -1.677983e-04 1.820786e-01 < Total dipole moment: 49 -2.092020e-01 -2.698910e-02 3.789207e-02 2.143122e-01 -5.317386e-01 -6.859948e-02 9.631206e-02 5.447274e-01 > Total dipole moment: 0 6.398106e+00 -2.343986e-01 4.336919e-02 6.402545e+00 1.626237e+01 -5.957819e-01 1.102335e-01 1.627365e+01 > Total dipole moment: 1 6.398108e+00 -2.343986e-01 4.336920e-02 6.402547e+00 1.626237e+01 -5.957819e-01 1.102335e-01 1.627366e+01 > Total dipole moment: 2 6.398541e+00 -2.343992e-01 4.336998e-02 6.402980e+00 1.626347e+01 -5.957836e-01 1.102355e-01 1.627475e+01 > Total dipole moment: 3 6.398738e+00 -2.343994e-01 4.337018e-02 6.403177e+00 1.626397e+01 -5.957839e-01 1.102360e-01 1.627525e+01 > Total dipole moment: 4 7.185795e+00 -2.354476e-01 4.454858e-02 7.189789e+00 1.826447e+01 -5.984482e-01 1.132312e-01 1.827462e+01 > Total dipole moment: 5 7.453221e+00 -2.836995e-01 8.525124e-02 7.459105e+00 1.894420e+01 -7.210924e-01 2.166871e-01 1.895916e+01 > Total dipole moment: 6 7.435383e+00 -2.740545e-01 5.216764e-02 7.440615e+00 1.889886e+01 -6.965773e-01 1.325970e-01 1.891216e+01 > Total dipole moment: 7 6.399463e+00 -2.344442e-01 4.337778e-02 6.403903e+00 1.626582e+01 -5.958980e-01 1.102553e-01 1.627710e+01 > Total dipole moment: 8 6.405513e+00 -2.346361e-01 4.338212e-02 6.409956e+00 1.628119e+01 -5.963855e-01 1.102664e-01 1.629249e+01 > Total dipole moment: 9 6.393866e+00 -2.378808e-01 4.360649e-02 6.398439e+00 1.625159e+01 -6.046327e-01 1.108367e-01 1.626321e+01 > Total dipole moment: 10 6.399292e+00 -2.344701e-01 4.341006e-02 6.403733e+00 1.626538e+01 -5.959638e-01 1.103374e-01 1.627667e+01 > Total dipole moment: 11 6.399234e+00 -2.344468e-01 4.337230e-02 6.403674e+00 1.626523e+01 -5.959044e-01 1.102414e-01 1.627652e+01 > Total dipole moment: 12 6.375787e+00 -2.402776e-01 4.252150e-02 6.380454e+00 1.620564e+01 -6.107249e-01 1.080789e-01 1.621750e+01 > Total dipole moment: 13 6.323241e+00 -6.403792e-01 5.769122e-02 6.355847e+00 1.607208e+01 -1.627682e+00 1.466365e-01 1.615495e+01 > Total dipole moment: 14 6.399444e+00 -2.391011e-01 4.363920e-02 6.404058e+00 1.626577e+01 -6.077345e-01 1.109198e-01 1.627750e+01 > Total dipole moment: 15 6.398134e+00 -2.343636e-01 4.336229e-02 6.402572e+00 1.626244e+01 -5.956931e-01 1.102160e-01 1.627372e+01 > Total dipole moment: 16 6.410374e+00 -2.530990e-01 4.253696e-02 6.415510e+00 1.629355e+01 -6.433137e-01 1.081182e-01 1.630660e+01 > Total dipole moment: 17 6.607760e+00 -7.178814e-01 1.928554e-02 6.646670e+00 1.679525e+01 -1.824673e+00 4.901898e-02 1.689415e+01 > Total dipole moment: 18 6.400379e+00 -2.088641e-01 4.306672e-02 6.403931e+00 1.626814e+01 -5.308797e-01 1.094647e-01 1.627717e+01 > Total dipole moment: 19 6.400850e+00 -2.249942e-01 4.331326e-02 6.404950e+00 1.626934e+01 -5.718784e-01 1.100913e-01 1.627976e+01 > Total dipole moment: 20 6.259916e+00 2.037670e-01 4.769591e-02 6.263413e+00 1.591112e+01 5.179241e-01 1.212309e-01 1.592001e+01 > Total dipole moment: 21 6.396537e+00 -2.339250e-01 4.341617e-02 6.400960e+00 1.625838e+01 -5.945783e-01 1.103529e-01 1.626962e+01 > Total dipole moment: 22 6.164162e+00 -3.237467e-01 5.256084e-02 6.172882e+00 1.566774e+01 -8.228822e-01 1.335964e-01 1.568990e+01 > Total dipole moment: 23 6.096520e+00 -7.473610e-01 2.698416e-02 6.142217e+00 1.549581e+01 -1.899603e+00 6.858690e-02 1.561196e+01 > Total dipole moment: 24 6.391572e+00 -2.390892e-01 4.283897e-02 6.396186e+00 1.624576e+01 -6.077042e-01 1.088858e-01 1.625749e+01 > Total dipole moment: 25 6.026596e+00 7.122936e-01 4.556433e-02 6.068715e+00 1.531808e+01 1.810470e+00 1.158130e-01 1.542514e+01 > Total dipole moment: 26 6.113787e+00 -2.801413e-01 5.420402e-02 6.120442e+00 1.553970e+01 -7.120484e-01 1.377729e-01 1.555661e+01 > Total dipole moment: 27 6.306291e+00 -2.726314e-01 4.433982e-02 6.312337e+00 1.602900e+01 -6.929600e-01 1.127006e-01 1.604436e+01 > Total dipole moment: 28 6.329366e+00 -2.627141e-01 4.068578e-02 6.334946e+00 1.608765e+01 -6.677528e-01 1.034130e-01 1.610183e+01 > Total dipole moment: 29 6.392188e+00 -2.367853e-01 4.336322e-02 6.396719e+00 1.624732e+01 -6.018483e-01 1.102183e-01 1.625884e+01 > Total dipole moment: 30 6.385868e+00 -2.398640e-01 4.343466e-02 6.390519e+00 1.623126e+01 -6.096735e-01 1.103999e-01 1.624308e+01 > Total dipole moment: 31 5.367353e+00 -6.104679e-01 5.273938e-02 5.402216e+00 1.364245e+01 -1.551655e+00 1.340501e-01 1.373107e+01 > Total dipole moment: 32 5.668887e+00 -6.989543e-01 1.483749e-02 5.711833e+00 1.440888e+01 -1.776565e+00 3.771315e-02 1.451803e+01 > Total dipole moment: 33 5.504342e+00 7.005713e-01 3.268129e-02 5.548843e+00 1.399065e+01 1.780675e+00 8.306757e-02 1.410375e+01 > Total dipole moment: 34 5.064601e+00 -7.079556e-01 5.903302e-02 5.114183e+00 1.287293e+01 -1.799444e+00 1.500470e-01 1.299896e+01 > Total dipole moment: 35 5.063245e+00 -7.096137e-01 6.446837e-02 5.113135e+00 1.286949e+01 -1.803659e+00 1.638623e-01 1.299630e+01 > Total dipole moment: 36 5.444968e+00 -7.328449e-01 1.499570e-02 5.494084e+00 1.383973e+01 -1.862706e+00 3.811527e-02 1.396457e+01 > Total dipole moment: 37 5.442738e+00 -7.309599e-01 2.113284e-02 5.491643e+00 1.383406e+01 -1.857915e+00 5.371433e-02 1.395837e+01 > Total dipole moment: 38 5.298768e+00 8.063861e-01 3.511647e-02 5.359891e+00 1.346813e+01 2.049629e+00 8.925718e-02 1.362349e+01 > Total dipole moment: 39 5.297978e+00 8.028603e-01 3.998786e-02 5.358615e+00 1.346612e+01 2.040668e+00 1.016390e-01 1.362024e+01 > Total dipole moment: 40 5.767599e+00 -6.548424e-01 5.742572e-02 5.804939e+00 1.465978e+01 -1.664444e+00 1.459617e-01 1.475469e+01 > Total dipole moment: 41 6.060048e+00 -7.245196e-01 1.657431e-02 6.103227e+00 1.540311e+01 -1.841546e+00 4.212770e-02 1.551286e+01 > Total dipole moment: 42 5.923269e+00 6.852370e-01 3.653918e-02 5.962885e+00 1.505545e+01 1.741699e+00 9.287335e-02 1.515614e+01 > Total dipole moment: 43 6.888769e+00 -2.249498e-01 3.267744e-02 6.892518e+00 1.750951e+01 -5.717655e-01 8.305778e-02 1.751904e+01 > Total dipole moment: 44 7.147685e+00 -2.654527e-01 7.263233e-02 7.152982e+00 1.816761e+01 -6.747135e-01 1.846130e-01 1.818107e+01 > Total dipole moment: 45 7.130532e+00 -2.555385e-01 3.938533e-02 7.135218e+00 1.812401e+01 -6.495142e-01 1.001075e-01 1.813592e+01 > Total dipole moment: 46 5.001838e+00 -4.002905e-01 -1.023584e-02 5.017840e+00 1.271341e+01 -1.017437e+00 -2.601693e-02 1.275408e+01 > Total dipole moment: 47 5.411608e+00 -7.160842e-01 5.910073e-02 5.459100e+00 1.375494e+01 -1.820105e+00 1.502191e-01 1.387565e+01 > Total dipole moment: 48 5.790028e+00 -7.437775e-01 1.540070e-02 5.837625e+00 1.471679e+01 -1.890494e+00 3.914467e-02 1.483777e+01 > Total dipole moment: 49 5.646041e+00 7.923247e-01 3.503559e-02 5.701472e+00 1.435081e+01 2.013889e+00 8.905161e-02 1.449170e+01 < Electronic dipole moment: 0 -6.560722e-02 2.512578e-02 2.717331e-02 7.532597e-02 -1.667570e-01 6.386337e-02 6.906768e-02 1.914596e-01 < Electronic dipole moment: 1 -8.398222e-02 -2.569896e-02 7.365312e-02 1.146221e-01 -2.134616e-01 -6.532026e-02 1.872076e-01 2.913404e-01 < Electronic dipole moment: 2 -6.433343e-02 1.957282e-02 2.473619e-03 6.729045e-02 -1.635193e-01 4.974916e-02 6.287313e-03 1.710353e-01 < Electronic dipole moment: 3 -1.760448e-01 2.650135e-02 9.742087e-03 1.782947e-01 -4.474614e-01 6.735972e-02 2.476192e-02 4.531801e-01 < Electronic dipole moment: 4 8.500561e-02 1.430134e-01 -2.402969e-02 1.680959e-01 2.160627e-01 3.635040e-01 -6.107738e-02 4.272572e-01 < Electronic dipole moment: 5 4.112278e-02 1.262550e-01 -9.853077e-03 1.331483e-01 1.045237e-01 3.209082e-01 -2.504403e-02 3.384294e-01 < Electronic dipole moment: 6 -4.632184e-02 9.129018e-02 -4.927615e-03 1.024885e-01 -1.177384e-01 2.320365e-01 -1.252475e-02 2.604998e-01 < Electronic dipole moment: 7 -8.180279e-02 -4.441114e-02 8.770345e-02 1.278903e-01 -2.079220e-01 -1.128819e-01 2.229200e-01 3.250649e-01 < Electronic dipole moment: 8 -1.556646e-01 -1.705174e-03 -1.276103e-02 1.561961e-01 -3.956600e-01 -4.334121e-03 -3.243530e-02 3.970110e-01 < Electronic dipole moment: 9 2.200033e-02 5.129127e-02 7.146373e-02 9.067455e-02 5.591928e-02 1.303694e-01 1.816427e-01 2.304718e-01 < Electronic dipole moment: 10 -7.944601e-02 2.900260e-02 4.751049e-02 9.700549e-02 -2.019316e-01 7.371726e-02 1.207596e-01 2.465634e-01 < Electronic dipole moment: 11 -1.054728e-01 -4.843710e-02 5.424377e-02 1.281134e-01 -2.680851e-01 -1.231149e-01 1.378739e-01 3.256319e-01 < Electronic dipole moment: 12 -6.321048e-02 -1.069068e-03 8.767756e-02 1.080928e-01 -1.606650e-01 -2.717301e-03 2.228542e-01 2.747447e-01 < Electronic dipole moment: 13 1.914452e-02 5.320269e-02 1.369468e-02 5.817717e-02 4.866051e-02 1.352278e-01 3.480842e-02 1.478716e-01 < Electronic dipole moment: 14 3.630435e-02 1.055541e-01 -2.117220e-03 1.116430e-01 9.227646e-02 2.682918e-01 -5.381439e-03 2.837682e-01 < Electronic dipole moment: 15 6.984071e-02 8.572514e-02 -4.493797e-03 1.106649e-01 1.775174e-01 2.178916e-01 -1.142209e-02 2.812822e-01 < Electronic dipole moment: 16 -1.608261e-01 1.281378e-02 7.626432e-02 1.784530e-01 -4.087792e-01 3.256939e-02 1.938446e-01 4.535824e-01 < Electronic dipole moment: 17 -1.145517e-01 -1.794148e-01 6.613831e-02 2.229037e-01 -2.911615e-01 -4.560271e-01 1.681068e-01 5.665648e-01 < Electronic dipole moment: 18 5.681282e-02 1.635189e-01 -5.736679e-02 1.823652e-01 1.444038e-01 4.156237e-01 -1.458119e-01 4.635263e-01 < Electronic dipole moment: 19 6.487253e-02 4.226841e-02 -3.251390e-02 8.397748e-02 1.648896e-01 1.074356e-01 -8.264211e-02 2.134495e-01 < Electronic dipole moment: 20 -6.812103e-02 4.770377e-02 -5.960748e-04 8.316538e-02 -1.731464e-01 1.212509e-01 -1.515071e-03 2.113853e-01 < Electronic dipole moment: 21 -5.248167e-02 7.490964e-03 2.987959e-02 6.085417e-02 -1.333951e-01 1.904013e-02 7.594635e-02 1.546759e-01 < Electronic dipole moment: 22 -2.719579e-01 -1.349977e-02 2.898381e-02 2.738310e-01 -6.912483e-01 -3.431300e-02 7.366952e-02 6.960092e-01 < Electronic dipole moment: 23 -1.184548e-01 2.639482e-02 7.643748e-04 1.213624e-01 -3.010822e-01 6.708895e-02 1.942847e-03 3.084724e-01 < Electronic dipole moment: 24 -2.179233e-01 -8.756270e-03 8.629566e-02 2.345510e-01 -5.539059e-01 -2.225622e-02 2.193417e-01 5.961693e-01 < Electronic dipole moment: 25 -1.750279e-01 -2.878818e-02 7.562770e-02 1.928291e-01 -4.448767e-01 -7.317228e-02 1.922265e-01 4.901229e-01 < Electronic dipole moment: 26 -1.852521e-01 -9.641731e-02 8.422333e-02 2.251848e-01 -4.708640e-01 -2.450684e-01 2.140744e-01 5.723629e-01 < Electronic dipole moment: 27 -1.321772e-01 -1.474951e-01 7.770827e-02 2.127538e-01 -3.359610e-01 -3.748951e-01 1.975148e-01 5.407664e-01 < Electronic dipole moment: 28 -6.240723e-02 1.281313e-01 -2.051435e-02 1.439901e-01 -1.586234e-01 3.256774e-01 -5.214229e-02 3.659863e-01 < Electronic dipole moment: 29 -3.717100e-03 1.499925e-01 -3.149267e-02 1.533081e-01 -9.447928e-03 3.812431e-01 -8.004641e-02 3.896704e-01 < Electronic dipole moment: 30 -5.031479e-02 5.456430e-02 4.591718e-03 7.436346e-02 -1.278875e-01 1.386887e-01 1.167098e-02 1.890131e-01 < Electronic dipole moment: 31 -1.732056e-01 5.924169e-03 5.265125e-02 1.811282e-01 -4.402448e-01 1.505774e-02 1.338262e-01 4.603821e-01 < Electronic dipole moment: 32 -4.975302e-02 4.332908e-02 2.976739e-02 7.238004e-02 -1.264596e-01 1.101316e-01 7.566118e-02 1.839717e-01 < Electronic dipole moment: 33 -1.313124e-02 4.219462e-02 -5.709756e-03 4.455801e-02 -3.337630e-02 1.072480e-01 -1.451275e-02 1.132552e-01 < Electronic dipole moment: 34 -7.985669e-02 5.660716e-02 5.046917e-03 9.801496e-02 -2.029755e-01 1.438811e-01 1.282799e-02 2.491292e-01 < Electronic dipole moment: 35 -5.687086e-02 4.876756e-02 -1.012198e-03 7.492392e-02 -1.445513e-01 1.239548e-01 -2.572750e-03 1.904377e-01 < Electronic dipole moment: 36 -1.436415e-01 -4.699281e-03 1.790900e-02 1.448299e-01 -3.651003e-01 -1.194438e-02 4.552015e-02 3.681209e-01 < Electronic dipole moment: 37 -1.462085e-01 1.690027e-02 1.294905e-01 1.960366e-01 -3.716250e-01 4.295621e-02 3.291321e-01 4.982753e-01 < Electronic dipole moment: 38 -7.709891e-02 -1.940094e-01 1.135180e-01 2.376347e-01 -1.959659e-01 -4.931229e-01 2.885340e-01 6.040072e-01 < Electronic dipole moment: 39 8.397955e-02 1.871338e-01 -1.983032e-02 2.060700e-01 2.134548e-01 4.756467e-01 -5.040365e-02 5.237779e-01 < Electronic dipole moment: 40 7.472940e-02 2.480453e-02 3.353145e-02 8.558100e-02 1.899432e-01 6.304683e-02 8.522847e-02 2.175252e-01 < Electronic dipole moment: 41 2.331103e-03 3.265099e-02 4.800123e-02 5.810025e-02 5.925075e-03 8.299056e-02 1.220070e-01 1.476761e-01 < Electronic dipole moment: 42 -8.982301e-03 3.288507e-02 6.007710e-02 6.907509e-02 -2.283074e-02 8.358554e-02 1.527008e-01 1.755714e-01 < Electronic dipole moment: 43 -2.531271e-01 -2.027711e-02 3.525614e-02 2.563738e-01 -6.433851e-01 -5.153928e-02 8.961218e-02 6.516372e-01 < Electronic dipole moment: 44 -2.946132e-01 -8.328705e-03 1.106016e-01 3.148000e-01 -7.488323e-01 -2.116946e-02 2.811212e-01 8.001419e-01 < Electronic dipole moment: 45 -2.160125e-01 -2.120876e-01 1.024452e-01 3.195897e-01 -5.490490e-01 -5.390730e-01 2.603899e-01 8.123161e-01 < Electronic dipole moment: 46 -6.028663e-02 1.598535e-01 -2.869632e-02 1.732371e-01 -1.532334e-01 4.063071e-01 -7.293879e-02 4.403249e-01 < Electronic dipole moment: 47 -1.918232e-01 -1.522835e-02 6.499859e-02 2.031080e-01 -4.875660e-01 -3.870661e-02 1.652100e-01 5.162491e-01 < Electronic dipole moment: 48 -2.328768e-02 9.121861e-03 -4.748226e-03 2.545722e-02 -5.919139e-02 2.318546e-02 -1.206879e-02 6.470581e-02 < Electronic dipole moment: 49 -1.796465e-01 3.049790e-02 3.320986e-02 1.852184e-01 -4.566158e-01 7.751796e-02 8.441107e-02 4.707784e-01 > Electronic dipole moment: 0 6.427661e+00 -1.769116e-01 3.868698e-02 6.430212e+00 1.633749e+01 -4.496645e-01 9.833252e-02 1.634397e+01 > Electronic dipole moment: 1 6.427664e+00 -1.769116e-01 3.868699e-02 6.430214e+00 1.633749e+01 -4.496645e-01 9.833253e-02 1.634398e+01 > Electronic dipole moment: 2 6.428097e+00 -1.769122e-01 3.868777e-02 6.430647e+00 1.633860e+01 -4.496661e-01 9.833452e-02 1.634508e+01 > Electronic dipole moment: 3 6.428294e+00 -1.769124e-01 3.868797e-02 6.430844e+00 1.633910e+01 -4.496664e-01 9.833503e-02 1.634558e+01 > Electronic dipole moment: 4 7.215350e+00 -1.779606e-01 3.986638e-02 7.217654e+00 1.833959e+01 -4.523308e-01 1.013302e-01 1.834545e+01 > Electronic dipole moment: 5 7.482776e+00 -2.262125e-01 8.056903e-02 7.486629e+00 1.901932e+01 -5.749750e-01 2.047861e-01 1.902912e+01 > Electronic dipole moment: 6 7.464939e+00 -2.165675e-01 4.748544e-02 7.468231e+00 1.897399e+01 -5.504598e-01 1.206960e-01 1.898235e+01 > Electronic dipole moment: 7 6.429019e+00 -1.769572e-01 3.869557e-02 6.431570e+00 1.634094e+01 -4.497805e-01 9.835434e-02 1.634742e+01 > Electronic dipole moment: 8 6.435068e+00 -1.771491e-01 3.869991e-02 6.437623e+00 1.635632e+01 -4.502681e-01 9.836537e-02 1.636281e+01 > Electronic dipole moment: 9 6.423422e+00 -1.803938e-01 3.892429e-02 6.426072e+00 1.632671e+01 -4.585153e-01 9.893569e-02 1.633345e+01 > Electronic dipole moment: 10 6.428848e+00 -1.769831e-01 3.872785e-02 6.431400e+00 1.634050e+01 -4.498463e-01 9.843640e-02 1.634699e+01 > Electronic dipole moment: 11 6.428789e+00 -1.769598e-01 3.869010e-02 6.431341e+00 1.634036e+01 -4.497870e-01 9.834043e-02 1.634684e+01 > Electronic dipole moment: 12 6.405342e+00 -1.827906e-01 3.783930e-02 6.408061e+00 1.628076e+01 -4.646075e-01 9.617791e-02 1.628767e+01 > Electronic dipole moment: 13 6.352796e+00 -5.828922e-01 5.300901e-02 6.379702e+00 1.614720e+01 -1.481564e+00 1.347355e-01 1.621559e+01 > Electronic dipole moment: 14 6.429000e+00 -1.816141e-01 3.895699e-02 6.431683e+00 1.634089e+01 -4.616171e-01 9.901882e-02 1.634771e+01 > Electronic dipole moment: 15 6.427690e+00 -1.768766e-01 3.868008e-02 6.430240e+00 1.633756e+01 -4.495757e-01 9.831498e-02 1.634404e+01 > Electronic dipole moment: 16 6.439930e+00 -1.956120e-01 3.785475e-02 6.443011e+00 1.636867e+01 -4.971962e-01 9.621720e-02 1.637650e+01 > Electronic dipole moment: 17 6.637316e+00 -6.603944e-01 1.460334e-02 6.670104e+00 1.687038e+01 -1.678555e+00 3.711799e-02 1.695372e+01 > Electronic dipole moment: 18 6.429935e+00 -1.513771e-01 3.838451e-02 6.431831e+00 1.634327e+01 -3.847622e-01 9.756371e-02 1.634809e+01 > Electronic dipole moment: 19 6.430406e+00 -1.675072e-01 3.863105e-02 6.432703e+00 1.634447e+01 -4.257610e-01 9.819036e-02 1.635030e+01 > Electronic dipole moment: 20 6.289471e+00 2.612540e-01 4.301370e-02 6.295042e+00 1.598624e+01 6.640415e-01 1.093299e-01 1.600040e+01 > Electronic dipole moment: 21 6.426092e+00 -1.764380e-01 3.873396e-02 6.428631e+00 1.633350e+01 -4.484608e-01 9.845192e-02 1.633995e+01 > Electronic dipole moment: 22 6.193718e+00 -2.662597e-01 4.787863e-02 6.199623e+00 1.574286e+01 -6.767647e-01 1.216954e-01 1.575787e+01 > Electronic dipole moment: 23 6.126075e+00 -6.898740e-01 2.230195e-02 6.164838e+00 1.557093e+01 -1.753485e+00 5.668591e-02 1.566946e+01 > Electronic dipole moment: 24 6.421128e+00 -1.816022e-01 3.815676e-02 6.423809e+00 1.632088e+01 -4.615868e-01 9.698483e-02 1.632770e+01 > Electronic dipole moment: 25 6.056151e+00 7.697806e-01 4.088212e-02 6.105015e+00 1.539320e+01 1.956588e+00 1.039120e-01 1.551740e+01 > Electronic dipole moment: 26 6.143342e+00 -2.226543e-01 4.952181e-02 6.147575e+00 1.561482e+01 -5.659309e-01 1.258719e-01 1.562558e+01 > Electronic dipole moment: 27 6.335846e+00 -2.151444e-01 3.965761e-02 6.339622e+00 1.610412e+01 -5.468425e-01 1.007996e-01 1.611372e+01 > Electronic dipole moment: 28 6.358921e+00 -2.052271e-01 3.600357e-02 6.362334e+00 1.616277e+01 -5.216354e-01 9.151197e-02 1.617144e+01 > Electronic dipole moment: 29 6.421744e+00 -1.792983e-01 3.868101e-02 6.424363e+00 1.632245e+01 -4.557308e-01 9.831734e-02 1.632910e+01 > Electronic dipole moment: 30 6.415423e+00 -1.823770e-01 3.875245e-02 6.418132e+00 1.630638e+01 -4.635561e-01 9.849893e-02 1.631327e+01 > Electronic dipole moment: 31 5.396909e+00 -5.529809e-01 4.805717e-02 5.425378e+00 1.371758e+01 -1.405538e+00 1.221492e-01 1.378994e+01 > Electronic dipole moment: 32 5.698442e+00 -6.414673e-01 1.015528e-02 5.734442e+00 1.448400e+01 -1.630448e+00 2.581216e-02 1.457550e+01 > Electronic dipole moment: 33 5.533898e+00 7.580583e-01 2.799908e-02 5.585648e+00 1.406577e+01 1.926792e+00 7.116658e-02 1.419730e+01 > Electronic dipole moment: 34 5.094157e+00 -6.504686e-01 5.435081e-02 5.135805e+00 1.294806e+01 -1.653327e+00 1.381460e-01 1.305392e+01 > Electronic dipole moment: 35 5.092800e+00 -6.521267e-01 5.978616e-02 5.134731e+00 1.294461e+01 -1.657541e+00 1.519613e-01 1.305119e+01 > Electronic dipole moment: 36 5.474523e+00 -6.753579e-01 1.031349e-02 5.516033e+00 1.391485e+01 -1.716589e+00 2.621428e-02 1.402036e+01 > Electronic dipole moment: 37 5.472293e+00 -6.734729e-01 1.645063e-02 5.513604e+00 1.390918e+01 -1.711798e+00 4.181334e-02 1.401419e+01 > Electronic dipole moment: 38 5.328323e+00 8.638731e-01 3.043426e-02 5.397984e+00 1.354325e+01 2.195747e+00 7.735619e-02 1.372031e+01 > Electronic dipole moment: 39 5.327534e+00 8.603473e-01 3.530565e-02 5.396671e+00 1.354124e+01 2.186785e+00 8.973802e-02 1.371697e+01 > Electronic dipole moment: 40 5.797155e+00 -5.973553e-01 5.274351e-02 5.828089e+00 1.473490e+01 -1.518326e+00 1.340607e-01 1.481353e+01 > Electronic dipole moment: 41 6.089603e+00 -6.670326e-01 1.189210e-02 6.126038e+00 1.547823e+01 -1.695428e+00 3.022671e-02 1.557084e+01 > Electronic dipole moment: 42 5.952824e+00 7.427241e-01 3.185697e-02 5.999064e+00 1.513057e+01 1.887817e+00 8.097236e-02 1.524810e+01 > Electronic dipole moment: 43 6.918325e+00 -1.674628e-01 2.799523e-02 6.920408e+00 1.758463e+01 -4.256481e-01 7.115679e-02 1.758993e+01 > Electronic dipole moment: 44 7.177241e+00 -2.079657e-01 6.795012e-02 7.180575e+00 1.824273e+01 -5.285961e-01 1.727120e-01 1.825120e+01 > Electronic dipole moment: 45 7.160088e+00 -1.980515e-01 3.470312e-02 7.162910e+00 1.819913e+01 -5.033968e-01 8.820655e-02 1.820631e+01 > Electronic dipole moment: 46 5.031394e+00 -3.428035e-01 -1.491805e-02 5.043080e+00 1.278853e+01 -8.713197e-01 -3.791792e-02 1.281823e+01 > Electronic dipole moment: 47 5.441164e+00 -6.585972e-01 5.441852e-02 5.481147e+00 1.383006e+01 -1.673987e+00 1.383181e-01 1.393169e+01 > Electronic dipole moment: 48 5.819583e+00 -6.862905e-01 1.071849e-02 5.859920e+00 1.479191e+01 -1.744377e+00 2.724368e-02 1.489443e+01 > Electronic dipole moment: 49 5.675596e+00 8.498117e-01 3.035338e-02 5.738946e+00 1.442593e+01 2.160006e+00 7.715062e-02 1.458695e+01 < Transition dipole moment: 0 -> 1 -9.500629e-02 -1.019393e-01 -7.715642e-02 1.592826e-01 -2.414820e-01 -2.591040e-01 -1.961121e-01 4.048560e-01 < Transition dipole moment: 0 -> 2 -7.211196e-02 -1.517750e-01 -1.323678e+00 1.334301e+00 -1.832903e-01 -3.857736e-01 -3.364455e+00 3.391456e+00 < Transition dipole moment: 0 -> 3 -1.447850e-01 -1.330912e+00 1.344386e-01 1.345497e+00 -3.680068e-01 -3.382841e+00 3.417088e-01 3.419913e+00 < Transition dipole moment: 0 -> 4 -6.557239e-03 -5.887546e-02 -1.984621e-01 2.071148e-01 -1.666684e-02 -1.496465e-01 -5.044405e-01 5.264334e-01 < Transition dipole moment: 0 -> 5 -6.549123e-02 -1.964711e-02 -1.516025e-01 1.663082e-01 -1.664621e-01 -4.993798e-02 -3.853351e-01 4.227134e-01 < Transition dipole moment: 0 -> 6 5.544363e-03 -2.436942e-02 4.906101e-02 5.505989e-02 1.409237e-02 -6.194091e-02 1.247007e-01 1.399483e-01 < Transition dipole moment: 0 -> 7 -9.475232e-02 -2.288001e-03 1.482398e-01 1.759496e-01 -2.408364e-01 -5.815520e-03 3.767880e-01 4.472194e-01 < Transition dipole moment: 0 -> 8 1.544745e+00 -2.499467e-01 -8.092000e-02 1.566927e+00 3.926352e+00 -6.353012e-01 -2.056782e-01 3.982731e+00 < Transition dipole moment: 0 -> 9 -9.188242e-02 -5.875238e-02 -6.923500e-01 7.008871e-01 -2.335419e-01 -1.493337e-01 -1.759778e+00 1.781478e+00 < Transition dipole moment: 0 -> 10 -1.551170e-01 -6.384066e-01 4.580449e-02 6.585759e-01 -3.942681e-01 -1.622668e+00 1.164234e-01 1.673933e+00 < Transition dipole moment: 0 -> 11 3.566401e-02 1.046600e-01 -6.474439e-02 1.281307e-01 9.064890e-02 2.660193e-01 -1.645639e-01 3.256758e-01 < Transition dipole moment: 0 -> 12 -4.317563e-02 -3.681830e-02 -1.947123e-01 2.028117e-01 -1.097415e-01 -9.358280e-02 -4.949093e-01 5.154961e-01 < Transition dipole moment: 0 -> 13 -8.015818e-03 1.933822e-02 -6.406290e-02 6.739641e-02 -2.037418e-02 4.915287e-02 -1.628317e-01 1.713046e-01 < Transition dipole moment: 0 -> 14 -4.221321e-04 2.208040e-03 -2.657346e-03 3.480679e-03 -1.072953e-03 5.612280e-03 -6.754302e-03 8.847006e-03 < Transition dipole moment: 0 -> 15 -2.480954e-03 6.958491e-03 1.343130e-02 1.532891e-02 -6.305958e-03 1.768672e-02 3.413897e-02 3.896222e-02 < Transition dipole moment: 0 -> 16 2.409172e-02 -1.048332e-01 -5.915453e-01 6.012456e-01 6.123506e-02 -2.664594e-01 -1.503559e+00 1.528214e+00 < Transition dipole moment: 0 -> 17 -8.993332e-03 -6.486703e-01 1.016991e-01 6.566558e-01 -2.285878e-02 -1.648756e+00 2.584934e-01 1.669053e+00 < Transition dipole moment: 0 -> 18 2.393755e-02 8.091938e-02 1.685549e-02 8.605266e-02 6.084320e-02 2.056766e-01 4.284239e-02 2.187241e-01 < Transition dipole moment: 0 -> 19 8.388618e-02 3.884124e-02 -8.204593e-02 1.236004e-01 2.132174e-01 9.872461e-02 -2.085400e-01 3.141610e-01 < Transition dipole moment: 0 -> 20 -3.291840e-02 1.370695e-02 -6.506166e-03 3.624682e-02 -8.367025e-02 3.483959e-02 -1.653703e-02 9.213024e-02 < Transition dipole moment: 0 -> 21 3.818283e-01 5.264551e-02 5.105715e-02 3.888074e-01 9.705108e-01 1.338116e-01 1.297744e-01 9.882501e-01 < Transition dipole moment: 0 -> 22 -1.809001e-02 5.701674e-03 -1.292145e-02 2.295041e-02 -4.598022e-02 1.449221e-02 -3.284306e-02 5.833414e-02 < Transition dipole moment: 0 -> 23 -1.645244e-02 -3.674810e-03 7.860825e-03 1.860053e-02 -4.181794e-02 -9.340438e-03 1.998023e-02 4.727783e-02 < Transition dipole moment: 0 -> 24 -4.449829e-03 1.740536e-02 -7.023282e-02 7.249412e-02 -1.131034e-02 4.424003e-02 -1.785141e-01 1.842617e-01 < Transition dipole moment: 0 -> 25 2.544195e-04 -3.282357e-02 6.624378e-02 7.393031e-02 6.466701e-04 -8.342922e-02 1.683749e-01 1.879121e-01 < Transition dipole moment: 0 -> 26 2.324666e-03 -8.023411e-02 2.418022e-02 8.383078e-02 5.908714e-03 -2.039348e-01 6.146001e-02 2.130766e-01 < Transition dipole moment: 0 -> 27 3.490228e-03 1.245223e-01 3.415292e-02 1.291681e-01 8.871276e-03 3.165042e-01 8.680807e-02 3.283127e-01 < Transition dipole moment: 0 -> 28 -4.794423e-02 2.250254e-01 7.107878e-01 7.470973e-01 -1.218621e-01 5.719576e-01 1.806643e+00 1.898932e+00 < Transition dipole moment: 0 -> 29 -5.493526e-02 5.941982e-01 -2.249876e-01 6.377373e-01 -1.396315e-01 1.510302e+00 -5.718615e-01 1.620967e+00 < Transition dipole moment: 0 -> 30 1.493815e-01 2.378767e-01 1.494170e-01 3.181597e-01 3.796900e-01 6.046223e-01 3.797803e-01 8.086815e-01 < Transition dipole moment: 0 -> 31 -1.831286e-02 2.517123e-02 5.460952e-02 6.285819e-02 -4.654665e-02 6.397890e-02 1.388036e-01 1.597696e-01 < Transition dipole moment: 0 -> 32 1.283127e-02 -5.841736e-02 -2.326308e-02 6.417476e-02 3.261384e-02 -1.484821e-01 -5.912886e-02 1.631160e-01 < Transition dipole moment: 0 -> 33 -6.581463e-03 -1.767506e-01 9.715903e-02 2.018018e-01 -1.672841e-02 -4.492553e-01 2.469537e-01 5.129291e-01 < Transition dipole moment: 0 -> 34 1.871994e-02 3.071297e-01 -1.289803e-01 3.336390e-01 4.758136e-02 7.806460e-01 -3.278353e-01 8.480260e-01 < Transition dipole moment: 0 -> 35 -1.023493e-02 -8.825009e-02 -2.462028e-01 2.617416e-01 -2.601460e-02 -2.243094e-01 -6.257853e-01 6.652809e-01 < Transition dipole moment: 0 -> 36 7.968680e-02 2.445597e-03 1.516432e-03 7.973874e-02 2.025437e-01 6.216089e-03 3.854387e-03 2.026757e-01 < Transition dipole moment: 0 -> 37 -1.134560e-02 -1.027945e-03 7.870803e-03 1.384662e-02 -2.883764e-02 -2.612776e-03 2.000559e-02 3.519460e-02 < Transition dipole moment: 0 -> 38 1.119224e-01 6.096523e-03 -4.844956e-03 1.121930e-01 2.844784e-01 1.549582e-02 -1.231465e-02 2.851662e-01 < Transition dipole moment: 0 -> 39 1.081303e+00 -2.759982e-02 -1.009699e-02 1.081703e+00 2.748400e+00 -7.015175e-02 -2.566400e-02 2.749415e+00 < Transition dipole moment: 0 -> 40 5.431933e-02 1.456002e-03 1.096069e-02 5.543326e-02 1.380660e-01 3.700789e-03 2.785929e-02 1.408973e-01 < Transition dipole moment: 0 -> 41 1.087410e-01 -6.240039e-03 -1.745014e-03 1.089339e-01 2.763922e-01 -1.586060e-02 -4.435385e-03 2.768824e-01 < Transition dipole moment: 0 -> 42 -3.900937e-02 6.581413e-03 1.364236e-03 3.958418e-02 -9.915195e-02 1.672829e-02 3.467543e-03 1.006130e-01 < Transition dipole moment: 0 -> 43 1.041912e+00 -1.490452e-02 5.656700e-03 1.042034e+00 2.648276e+00 -3.788351e-02 1.437790e-02 2.648586e+00 < Transition dipole moment: 0 -> 44 -9.490343e-02 -6.295306e-02 -2.287321e-01 2.555154e-01 -2.412205e-01 -1.600108e-01 -5.813790e-01 6.494554e-01 < Transition dipole moment: 0 -> 45 -1.056278e-01 -2.092440e-01 5.069894e-02 2.398139e-01 -2.684792e-01 -5.318454e-01 1.288639e-01 6.095462e-01 < Transition dipole moment: 0 -> 46 4.262376e-02 7.065678e-03 -1.549567e-02 4.590016e-02 1.083388e-01 1.795917e-02 -3.938606e-02 1.166666e-01 < Transition dipole moment: 0 -> 47 -7.872122e-01 3.167768e-02 1.465751e-02 7.879856e-01 -2.000894e+00 8.051664e-02 3.725568e-02 2.002860e+00 < Transition dipole moment: 0 -> 48 1.336909e-01 -7.848107e-03 -1.363686e-02 1.346136e-01 3.398085e-01 -1.994790e-02 -3.466144e-02 3.421537e-01 < Transition dipole moment: 0 -> 49 -4.409849e-02 1.991879e-02 -5.459778e-03 4.869543e-02 -1.120872e-01 5.062852e-02 -1.387737e-02 1.237714e-01 > Transition dipole moment: 0 -> 1 -2.063615e-03 1.636030e-05 4.623659e-05 2.064198e-03 -5.245187e-03 4.158374e-05 1.175217e-04 5.246669e-03 > Transition dipole moment: 0 -> 2 -2.773796e-02 7.282970e-05 9.248555e-04 2.775347e-02 -7.050287e-02 1.851147e-04 2.350749e-03 7.054230e-02 > Transition dipole moment: 0 -> 3 -3.330834e-02 2.623779e-04 5.033904e-04 3.331317e-02 -8.466137e-02 6.668982e-04 1.279491e-03 8.467366e-02 > Transition dipole moment: 0 -> 4 -1.183129e+00 4.520201e-03 2.232756e-02 1.183348e+00 -3.007213e+00 1.148921e-02 5.675102e-02 3.007771e+00 > Transition dipole moment: 0 -> 5 -9.246080e-03 8.297706e-02 -1.529463e-01 1.742506e-01 -2.350120e-02 2.109067e-01 -3.887509e-01 4.429009e-01 > Transition dipole moment: 0 -> 6 9.403215e-02 -1.660615e-01 -8.474726e-02 2.088075e-01 2.390059e-01 -4.220864e-01 -2.154061e-01 5.307359e-01 > Transition dipole moment: 0 -> 7 -5.333508e-02 2.402852e-04 2.788313e-03 5.340845e-02 -1.355643e-01 6.107441e-04 7.087187e-03 1.357508e-01 > Transition dipole moment: 0 -> 8 -1.148583e-01 -1.152893e-03 1.977535e-03 1.148811e-01 -2.919408e-01 -2.930362e-03 5.026394e-03 2.919988e-01 > Transition dipole moment: 0 -> 9 8.992792e-02 -1.075888e-03 -1.243351e-03 8.994295e-02 2.285740e-01 -2.734636e-03 -3.160284e-03 2.286122e-01 > Transition dipole moment: 0 -> 10 -2.488283e-03 2.698553e-03 -7.972555e-03 8.776980e-03 -6.324585e-03 6.859040e-03 -2.026422e-02 2.230886e-02 > Transition dipole moment: 0 -> 11 3.061892e-03 -3.833255e-03 -4.581391e-03 6.712539e-03 7.782556e-03 -9.743165e-03 -1.164474e-02 1.706158e-02 > Transition dipole moment: 0 -> 12 -1.520251e-02 -5.215421e-03 -3.119491e-02 3.509187e-02 -3.864093e-02 -1.325628e-02 -7.928956e-02 8.919464e-02 > Transition dipole moment: 0 -> 13 1.507047e-01 6.337063e-01 -2.392573e-02 6.518190e-01 3.830532e-01 1.610721e+00 -6.081316e-02 1.656759e+00 > Transition dipole moment: 0 -> 14 -1.061358e-02 1.189045e-01 -2.645754e-03 1.194065e-01 -2.697703e-02 3.022251e-01 -6.724837e-03 3.035012e-01 > Transition dipole moment: 0 -> 15 -2.022123e-02 -9.951285e-04 8.580090e-03 2.198878e-02 -5.139726e-02 -2.529365e-03 2.180842e-02 5.588992e-02 > Transition dipole moment: 0 -> 16 -1.664466e-03 7.257667e-03 5.207427e-02 5.260394e-02 -4.230651e-03 1.844715e-02 1.323596e-01 1.337059e-01 > Transition dipole moment: 0 -> 17 -3.016452e-02 2.652916e-02 2.730058e-01 2.759454e-01 -7.667058e-02 6.743040e-02 6.939116e-01 7.013833e-01 > Transition dipole moment: 0 -> 18 7.932866e-02 -6.124421e-02 2.347121e-02 1.029310e-01 2.016334e-01 -1.556673e-01 5.965789e-02 2.616245e-01 > Transition dipole moment: 0 -> 19 2.815433e-02 -3.497098e-02 1.119141e-02 4.626968e-02 7.156118e-02 -8.888737e-02 2.844573e-02 1.176058e-01 > Transition dipole moment: 0 -> 20 -2.164295e-01 2.770439e-01 -7.577433e-03 3.516425e-01 -5.501091e-01 7.041755e-01 -1.925992e-02 8.937864e-01 > Transition dipole moment: 0 -> 21 -2.415555e-03 1.695148e-02 -6.392028e-03 1.827692e-02 -6.139729e-03 4.308638e-02 -1.624692e-02 4.645530e-02 > Transition dipole moment: 0 -> 22 3.611966e-01 -5.096145e-02 -8.144924e-03 3.648649e-01 9.180703e-01 -1.295311e-01 -2.070234e-02 9.273941e-01 > Transition dipole moment: 0 -> 23 -1.149962e-02 3.028958e-03 1.526062e-01 1.530688e-01 -2.922911e-02 7.698845e-03 3.878863e-01 3.890622e-01 > Transition dipole moment: 0 -> 24 4.642675e-03 5.805225e-04 2.583498e-02 2.625524e-02 1.180051e-02 1.475541e-03 6.566598e-02 6.673418e-02 > Transition dipole moment: 0 -> 25 2.336080e-02 -8.605984e-02 -8.596311e-03 8.958749e-02 5.937724e-02 -2.187423e-01 -2.184965e-02 2.277087e-01 > Transition dipole moment: 0 -> 26 2.864855e-01 -1.113358e-01 5.089427e-03 3.074012e-01 7.281736e-01 -2.829874e-01 1.293603e-02 7.813361e-01 > Transition dipole moment: 0 -> 27 8.102164e-02 1.523983e-02 -4.036760e-04 8.244345e-02 2.059365e-01 3.873578e-02 -1.026042e-03 2.095504e-01 > Transition dipole moment: 0 -> 28 -1.271233e-03 -7.001864e-06 -8.696871e-02 8.697800e-02 -3.231152e-03 -1.779697e-05 -2.210525e-01 2.210761e-01 > Transition dipole moment: 0 -> 29 -1.702971e-02 -1.837241e-03 -1.553375e-02 2.312323e-02 -4.328522e-02 -4.669801e-03 -3.948285e-02 5.877340e-02 > Transition dipole moment: 0 -> 30 2.711191e-02 4.210512e-03 4.562533e-03 2.781368e-02 6.891161e-02 1.070206e-02 1.159680e-02 7.069533e-02 > Transition dipole moment: 0 -> 31 2.971835e-01 -6.055655e-03 -3.574965e-03 2.972667e-01 7.553653e-01 -1.539194e-02 -9.086657e-03 7.555767e-01 > Transition dipole moment: 0 -> 32 5.672263e-03 -3.014449e-03 8.177928e-02 8.203116e-02 1.441746e-02 -7.661967e-03 2.078622e-01 2.085025e-01 > Transition dipole moment: 0 -> 33 8.800368e-02 -6.435649e-02 -4.608191e-03 1.091221e-01 2.236831e-01 -1.635779e-01 -1.171286e-02 2.773609e-01 > Transition dipole moment: 0 -> 34 1.812418e-02 3.534589e-02 3.242304e-02 5.127447e-02 4.606709e-02 8.984031e-02 8.241116e-02 1.303267e-01 > Transition dipole moment: 0 -> 35 1.027031e-02 -8.206985e-03 1.186272e-01 1.193534e-01 2.610452e-02 -2.086008e-02 3.015202e-01 3.033662e-01 > Transition dipole moment: 0 -> 36 7.993538e-03 4.276400e-03 1.438072e-02 1.699969e-02 2.031755e-02 1.086953e-02 3.655215e-02 4.320890e-02 > Transition dipole moment: 0 -> 37 6.595509e-02 2.845688e-02 5.231816e-03 7.202250e-02 1.676412e-01 7.233018e-02 1.329795e-02 1.830630e-01 > Transition dipole moment: 0 -> 38 -2.818838e-02 1.860618e-02 2.395731e-04 3.377620e-02 -7.164772e-02 4.729219e-02 6.089343e-04 8.585055e-02 > Transition dipole moment: 0 -> 39 1.414964e-02 -1.150341e-02 2.467912e-03 1.840194e-02 3.596480e-02 -2.923876e-02 6.272809e-03 4.677307e-02 > Transition dipole moment: 0 -> 40 -6.322769e-01 -5.220796e-02 6.871474e-03 6.344659e-01 -1.607088e+00 -1.326994e-01 1.746555e-02 1.612652e+00 > Transition dipole moment: 0 -> 41 -2.451062e-02 5.702679e-03 -1.941545e-01 1.957786e-01 -6.229979e-02 1.449477e-02 -4.934915e-01 4.976196e-01 > Transition dipole moment: 0 -> 42 -3.055396e-01 2.803066e-01 4.121209e-03 4.146604e-01 -7.766042e-01 7.124685e-01 1.047507e-02 1.053962e+00 > Transition dipole moment: 0 -> 43 4.199184e-01 -1.047500e-02 -1.537948e-02 4.203305e-01 1.067326e+00 -2.662480e-02 -3.909075e-02 1.068374e+00 > Transition dipole moment: 0 -> 44 -3.649528e-03 -6.385082e-02 1.453835e-01 1.588289e-01 -9.276176e-03 -1.622926e-01 3.695280e-01 4.037028e-01 > Transition dipole moment: 0 -> 45 -1.170444e-02 1.407577e-01 7.124674e-02 1.581955e-01 -2.974973e-02 3.577705e-01 1.810912e-01 4.020930e-01 > Transition dipole moment: 0 -> 46 1.769771e-02 1.169423e-02 5.048523e-01 5.052977e-01 4.498309e-02 2.972378e-02 1.283207e+00 1.284339e+00 > Transition dipole moment: 0 -> 47 -4.156925e-01 -4.596795e-02 4.678653e-03 4.182526e-01 -1.056585e+00 -1.168389e-01 1.189195e-02 1.063092e+00 > Transition dipole moment: 0 -> 48 -4.742064e-03 4.015791e-03 -1.447763e-01 1.449096e-01 -1.205313e-02 1.020712e-02 -3.679847e-01 3.683235e-01 > Transition dipole moment: 0 -> 49 -1.479950e-01 2.063525e-01 1.902547e-03 2.539439e-01 -3.761659e-01 5.244958e-01 4.835794e-03 6.454611e-01 < Core repulsion: 2.190779e+01 5.961461e+02 > Core repulsion: 2.185489e+01 5.947066e+02 < (inc. core rep.): -1.185591e+01 -3.226184e+02 > (inc. core rep.): 4.090989e+00 1.113224e+02 < Atom coordinates: 0 C 1.179654e-04 4.070798e-02 -1.188489e-03 6.242460e-05 2.154173e-02 -6.289213e-04 < Atom coordinates: 1 C 2.822991e+00 -2.543244e-02 2.590963e-03 1.493862e+00 -1.345827e-02 1.371079e-03 < Atom coordinates: 2 H -6.612862e-01 1.970307e+00 7.012371e-04 -3.499376e-01 1.042642e+00 3.710787e-04 < Atom coordinates: 3 H -6.954902e-01 -9.806890e-01 -1.739737e+00 -3.680376e-01 -5.189583e-01 -9.206289e-01 < Atom coordinates: 4 H -6.990807e-01 -9.812559e-01 1.702589e+00 -3.699376e-01 -5.192583e-01 9.009711e-01 < Atom coordinates: 5 H 3.496182e+00 8.986313e-01 -1.667799e+00 1.850100e+00 4.755352e-01 -8.825614e-01 < Atom coordinates: 6 H 3.458317e+00 9.931300e-01 1.718462e+00 1.830062e+00 5.255417e-01 9.093711e-01 < Atom coordinates: 7 H 3.515009e+00 -1.962591e+00 -1.188489e-03 1.860062e+00 -1.038558e+00 -6.289213e-04 > Atom coordinates: 0 C 0.000000e+00 3.779452e-02 0.000000e+00 0.000000e+00 2.000000e-02 0.000000e+00 > Atom coordinates: 1 C 2.822873e+00 -2.834589e-02 3.779452e-03 1.493800e+00 -1.500000e-02 2.000000e-03 > Atom coordinates: 2 H -6.614042e-01 1.967394e+00 1.889726e-03 -3.500000e-01 1.041100e+00 1.000000e-03 > Atom coordinates: 3 H -6.956082e-01 -9.836025e-01 -1.738548e+00 -3.681000e-01 -5.205000e-01 -9.200000e-01 > Atom coordinates: 4 H -6.991987e-01 -9.841694e-01 1.703777e+00 -3.700000e-01 -5.208000e-01 9.016000e-01 > Atom coordinates: 5 H 3.499584e+00 9.826576e-01 -1.702076e+00 1.851900e+00 5.200000e-01 -9.007000e-01 > Atom coordinates: 6 H 3.458199e+00 9.902165e-01 1.719651e+00 1.830000e+00 5.240000e-01 9.100000e-01 > Atom coordinates: 7 H 3.514891e+00 -1.965504e+00 0.000000e+00 1.860000e+00 -1.040100e+00 0.000000e+00 < Energy of MO: 0 occ -1.269825e+00 -3.455397e+01 < Energy of MO: 1 occ -8.285863e-01 -2.254716e+01 < Energy of MO: 2 occ -5.663729e-01 -1.541191e+01 < Energy of MO: 3 occ -5.653717e-01 -1.538467e+01 < Energy of MO: 4 occ -4.989722e-01 -1.357783e+01 < Energy of MO: 5 occ -4.421119e-01 -1.203057e+01 < Energy of MO: 6 occ -4.378590e-01 -1.191485e+01 < Energy of MO: 7 unocc 1.453597e-01 3.955471e+00 < Energy of MO: 8 unocc 1.478249e-01 4.022552e+00 < Energy of MO: 9 unocc 1.508733e-01 4.105504e+00 < Energy of MO: 10 unocc 1.548085e-01 4.212587e+00 < Energy of MO: 11 unocc 1.732411e-01 4.714168e+00 < Energy of MO: 12 unocc 1.806441e-01 4.915616e+00 < Energy of MO: 13 unocc 1.839025e-01 5.004282e+00 > Energy of MO: 0 occ -3.497052e+00 -9.516038e+01 > Energy of MO: 1 occ -3.053191e+00 -8.308223e+01 > Energy of MO: 2 occ -2.775556e+00 -7.552733e+01 > Energy of MO: 3 occ -2.773839e+00 -7.548061e+01 > Energy of MO: 4 occ -2.677510e+00 -7.285934e+01 > Energy of MO: 5 occ -2.619512e+00 -7.128112e+01 > Energy of MO: 6 occ -2.554169e+00 -6.950303e+01 > Energy of MO: 7 unocc -2.493863e+00 -6.786200e+01 > Energy of MO: 8 unocc -2.472863e+00 -6.729057e+01 > Energy of MO: 9 unocc -2.471504e+00 -6.725360e+01 > Energy of MO: 10 unocc -2.408741e+00 -6.554570e+01 > Energy of MO: 11 unocc -2.069090e+00 -5.630326e+01 > Energy of MO: 12 unocc -2.012355e+00 -5.475940e+01 > Energy of MO: 13 unocc -1.993471e+00 -5.424554e+01 < Electronic energy(SCF): -1.212493e+01 -3.299388e+02 > Electronic energy(SCF): 4.050411e+00 1.102182e+02 < Core repulsion energy: 2.189056e+01 5.956771e+02 > Core repulsion energy: 2.183771e+01 5.942391e+02 < Total Dipole moment(SCF): -4.878641e-02 -1.636788e-02 3.994702e-02 6.514434e-02 -1.240027e-01 -4.160300e-02 1.015352e-01 1.655804e-01 > Total Dipole moment(SCF): 6.641369e+00 -1.593613e-01 3.157908e-02 6.643356e+00 1.688068e+01 -4.050561e-01 8.026604e-02 1.688573e+01 < Electronic Dipole moment(SCF): -1.765373e-03 4.285062e-02 7.698524e-03 4.357246e-02 -4.487132e-03 1.089154e-01 1.956770e-02 1.107502e-01 > Electronic Dipole moment(SCF): 6.686521e+00 -1.462942e-01 1.815720e-02 6.688146e+00 1.699545e+01 -3.718429e-01 4.615101e-02 1.699958e+01 < Core Dipole moment: -4.702103e-02 -5.921850e-02 3.224849e-02 8.220568e-02 -1.195156e-01 -1.505184e-01 8.196751e-02 2.089460e-01 > Core Dipole moment: -4.515237e-02 -1.306707e-02 1.342188e-02 4.888386e-02 -1.147659e-01 -3.321319e-02 3.411503e-02 1.242504e-01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.182050e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.149962e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 4.175410e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 3.624554e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 3.772826e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 3.790192e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 3.956620e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 4.000514e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -7.102100e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.536237e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Excitation energies: 1 2.694214e-01 7.331389e+00 5.600218e-01 (5 -> 9) < Excitation energies: 2 2.862561e-01 7.789487e+00 7.919800e-01 (6 -> 7) < Excitation energies: 3 2.888398e-01 7.859794e+00 6.507762e-01 (5 -> 8) < Excitation energies: 4 2.928925e-01 7.970074e+00 6.780659e-01 (6 -> 10) < Excitation energies: 5 2.971947e-01 8.087145e+00 -5.443795e-01 (5 -> 10) < Excitation energies: 6 3.006958e-01 8.182413e+00 5.777174e-01 (5 -> 13) < Excitation energies: 7 3.238145e-01 8.811512e+00 -6.466067e-01 (6 -> 9) < Excitation energies: 8 3.247137e-01 8.835980e+00 -6.969252e-01 (4 -> 7) < Excitation energies: 9 3.363894e-01 9.153694e+00 8.090308e-01 (6 -> 11) < Excitation energies: 10 3.392399e-01 9.231262e+00 8.879933e-01 (5 -> 11) < Excitation energies: 11 3.423464e-01 9.315793e+00 5.805013e-01 (5 -> 7) < Excitation energies: 12 3.476711e-01 9.460688e+00 5.419520e-01 (6 -> 8) < Excitation energies: 13 3.499666e-01 9.523151e+00 6.853858e-01 (5 -> 12) < Excitation energies: 14 3.607670e-01 9.817050e+00 6.490826e-01 (6 -> 13) < Excitation energies: 15 3.635826e-01 9.893664e+00 6.302382e-01 (6 -> 12) < Excitation energies: 16 3.884861e-01 1.057133e+01 6.901595e-01 (4 -> 8) < Excitation energies: 17 3.937076e-01 1.071341e+01 8.811948e-01 (4 -> 9) < Excitation energies: 18 3.993771e-01 1.086769e+01 8.097320e-01 (4 -> 10) < Excitation energies: 19 4.038378e-01 1.098907e+01 -8.138510e-01 (4 -> 12) < Excitation energies: 20 4.047086e-01 1.101277e+01 9.354757e-01 (4 -> 13) < Excitation energies: 21 4.127465e-01 1.123149e+01 7.651660e-01 (4 -> 11) < Excitation energies: 22 4.363582e-01 1.187401e+01 -6.201422e-01 (3 -> 7) < Excitation energies: 23 4.379067e-01 1.191614e+01 -6.061972e-01 (2 -> 7) < Excitation energies: 24 4.654511e-01 1.266567e+01 6.400044e-01 (3 -> 8) < Excitation energies: 25 4.694022e-01 1.277319e+01 6.182859e-01 (2 -> 8) < Excitation energies: 26 4.730598e-01 1.287272e+01 5.543211e-01 (3 -> 9) < Excitation energies: 27 4.747342e-01 1.291828e+01 6.297645e-01 (2 -> 9) < Excitation energies: 28 4.780431e-01 1.300832e+01 7.606345e-01 (3 -> 10) < Excitation energies: 29 4.823126e-01 1.312450e+01 7.729410e-01 (2 -> 10) < Excitation energies: 30 4.884643e-01 1.329190e+01 5.913022e-01 (2 -> 13) < Excitation energies: 31 4.914566e-01 1.337332e+01 8.137395e-01 (2 -> 11) < Excitation energies: 32 4.920128e-01 1.338846e+01 7.543279e-01 (3 -> 11) < Excitation energies: 33 4.970121e-01 1.352450e+01 8.239592e-01 (2 -> 12) < Excitation energies: 34 5.036307e-01 1.370460e+01 6.889459e-01 (3 -> 13) < Excitation energies: 35 5.058309e-01 1.376447e+01 5.391790e-01 (2 -> 13) < Excitation energies: 36 7.103714e-01 1.933034e+01 -7.705845e-01 (1 -> 7) < Excitation energies: 37 7.158906e-01 1.948053e+01 7.601948e-01 (1 -> 8) < Excitation energies: 38 7.178833e-01 1.953476e+01 9.323925e-01 (1 -> 9) < Excitation energies: 39 7.281259e-01 1.981347e+01 9.146641e-01 (1 -> 10) < Excitation energies: 40 7.455815e-01 2.028847e+01 -7.045074e-01 (1 -> 11) < Excitation energies: 41 7.481821e-01 2.035923e+01 8.871446e-01 (1 -> 13) < Excitation energies: 42 7.486327e-01 2.037149e+01 6.412302e-01 (1 -> 11) < Excitation energies: 43 1.110002e+00 3.020493e+01 -6.139840e-01 (0 -> 7) < Excitation energies: 44 1.151697e+00 3.133953e+01 7.288932e-01 (0 -> 8) < Excitation energies: 45 1.155332e+00 3.143844e+01 9.305386e-01 (0 -> 9) < Excitation energies: 46 1.164631e+00 3.169148e+01 9.219444e-01 (0 -> 10) < Excitation energies: 47 1.173764e+00 3.194000e+01 8.458764e-01 (0 -> 11) < Excitation energies: 48 1.180585e+00 3.212560e+01 9.759942e-01 (0 -> 12) < Excitation energies: 49 1.183468e+00 3.220405e+01 9.824966e-01 (0 -> 13) > Excitation energies: 1 -5.316756e-02 -1.446775e+00 1.809603e-03 (6 -> 7) > Excitation energies: 2 -3.590738e-02 -9.770973e-01 3.028101e-02 (6 -> 7) > Excitation energies: 3 -2.056741e-02 -5.596721e-01 2.153824e-02 (6 -> 7) > Excitation energies: 4 2.501923e-02 6.808132e-01 9.734720e-01 (6 -> 7) > Excitation energies: 5 4.155852e-02 1.130874e+00 8.981672e-01 (6 -> 8) > Excitation energies: 6 4.365853e-02 1.188018e+00 8.980235e-01 (6 -> 9) > Excitation energies: 7 8.129605e-02 2.212196e+00 5.671402e-02 (6 -> 7) > Excitation energies: 8 8.340572e-02 2.269603e+00 7.850390e-02 (6 -> 7) > Excitation energies: 9 1.520650e-01 4.137933e+00 8.719966e-02 (6 -> 11) > Excitation energies: 10 1.892472e-01 5.149719e+00 4.313863e-02 (6 -> 8) > Excitation energies: 11 1.906932e-01 5.189068e+00 4.283085e-02 (6 -> 9) > Excitation energies: 12 2.030931e-01 5.526489e+00 1.727876e-01 (6 -> 10) > Excitation energies: 13 2.577144e-01 7.012822e+00 9.188243e-01 (5 -> 11) > Excitation energies: 14 2.776200e-01 7.554485e+00 1.201177e-02 (5 -> 13) > Excitation energies: 15 2.786970e-01 7.583791e+00 1.221635e-01 (5 -> 11) > Excitation energies: 16 2.994259e-01 8.147859e+00 6.816504e-01 (5 -> 12) > Excitation energies: 17 3.004087e-01 8.174601e+00 5.527429e-01 (5 -> 12) > Excitation energies: 18 3.008996e-01 8.187960e+00 2.615484e-01 (5 -> 12) > Excitation energies: 19 3.012362e-01 8.197119e+00 -2.272478e-01 (5 -> 13) > Excitation energies: 20 3.021930e-01 8.223155e+00 4.746308e-01 (5 -> 13) > Excitation energies: 21 3.023978e-01 8.228727e+00 4.079354e-01 (5 -> 13) > Excitation energies: 22 3.391827e-01 9.229704e+00 5.587342e-01 (6 -> 11) > Excitation energies: 23 3.463449e-01 9.424600e+00 9.185667e-01 (6 -> 12) > Excitation energies: 24 3.629374e-01 9.876109e+00 8.774132e-02 (5 -> 10) > Excitation energies: 25 3.653647e-01 9.942160e+00 8.767773e-01 (6 -> 13) > Excitation energies: 26 4.113584e-01 1.119372e+01 5.953763e-01 (6 -> 11) > Excitation energies: 27 4.876723e-01 1.327034e+01 2.590387e-01 (4 -> 11) > Excitation energies: 28 5.306542e-01 1.443995e+01 1.638358e-01 (4 -> 12) > Excitation energies: 29 5.456768e-01 1.484874e+01 9.333803e-02 (4 -> 11) > Excitation energies: 30 5.487257e-01 1.493171e+01 5.056526e-02 (4 -> 12) > Excitation energies: 31 5.592008e-01 1.521675e+01 9.235786e-01 (4 -> 11) > Excitation energies: 32 5.873344e-01 1.598231e+01 9.192838e-01 (4 -> 12) > Excitation energies: 33 6.043010e-01 1.644400e+01 9.223464e-01 (4 -> 13) > Excitation energies: 34 6.986861e-01 1.901237e+01 9.946793e-01 (2 -> 11) > Excitation energies: 35 7.025157e-01 1.911658e+01 9.912882e-01 (3 -> 11) > Excitation energies: 36 7.572530e-01 2.060607e+01 9.781735e-01 (2 -> 12) > Excitation energies: 37 7.590256e-01 2.065430e+01 9.751792e-01 (3 -> 12) > Excitation energies: 38 7.740411e-01 2.106290e+01 9.949078e-01 (2 -> 13) > Excitation energies: 39 7.781559e-01 2.117487e+01 9.911826e-01 (3 -> 13) > Excitation energies: 40 8.675121e-01 2.360640e+01 9.345807e-01 (1 -> 11) > Excitation energies: 41 8.921136e-01 2.427584e+01 9.433915e-01 (1 -> 12) > Excitation energies: 42 9.107063e-01 2.478178e+01 9.227330e-01 (1 -> 13) > Excitation energies: 43 9.754928e-01 2.654472e+01 9.737184e-01 (0 -> 7) > Excitation energies: 44 1.006641e+00 2.739232e+01 9.815556e-01 (0 -> 8) > Excitation energies: 45 1.008032e+00 2.743017e+01 9.809177e-01 (0 -> 9) > Excitation energies: 46 1.042917e+00 2.837945e+01 9.846879e-01 (0 -> 10) > Excitation energies: 47 1.380451e+00 3.756429e+01 9.849439e-01 (0 -> 11) > Excitation energies: 48 1.426108e+00 3.880668e+01 9.785948e-01 (0 -> 12) > Excitation energies: 49 1.444389e+00 3.930414e+01 9.770593e-01 (0 -> 13) < Total dipole moment: 0 -4.878641e-02 -1.636788e-02 3.994702e-02 6.514434e-02 -1.240027e-01 -4.160300e-02 1.015352e-01 1.655804e-01 < Total dipole moment: 1 -6.044065e-02 -5.891634e-02 8.326658e-02 1.185645e-01 -1.536249e-01 -1.497504e-01 2.116426e-01 3.013609e-01 < Total dipole moment: 2 3.166336e-03 -7.921844e-03 5.450260e-02 5.516625e-02 8.048026e-03 -2.013532e-02 1.385318e-01 1.402186e-01 < Total dipole moment: 3 -1.194732e-01 1.285915e-02 8.636730e-02 1.479815e-01 -3.036706e-01 3.268471e-02 2.195238e-01 3.761314e-01 < Total dipole moment: 4 8.437788e-02 6.774464e-02 -6.005086e-02 1.237541e-01 2.144672e-01 1.721897e-01 -1.526341e-01 3.145515e-01 < Total dipole moment: 5 1.692085e-02 6.440032e-02 -4.656269e-02 8.125147e-02 4.300851e-02 1.636893e-01 -1.183506e-01 2.065207e-01 < Total dipole moment: 6 -2.845535e-02 3.035480e-02 -7.071527e-03 4.220340e-02 -7.232630e-02 7.715423e-02 -1.797403e-02 1.072704e-01 < Total dipole moment: 7 -6.017967e-02 -7.577721e-02 9.631379e-02 1.365288e-01 -1.529615e-01 -1.926065e-01 2.448053e-01 3.470218e-01 < Total dipole moment: 8 -9.899788e-02 -2.474244e-02 6.335026e-02 1.201084e-01 -2.516276e-01 -6.288903e-02 1.610203e-01 3.052851e-01 < Total dipole moment: 9 -1.988123e-02 1.808457e-02 8.109316e-02 8.543077e-02 -5.053305e-02 4.596639e-02 2.061183e-01 2.171434e-01 < Total dipole moment: 10 -1.218572e-01 6.706650e-03 5.908165e-02 1.355905e-01 -3.097301e-01 1.704661e-02 1.501706e-01 3.446368e-01 < Total dipole moment: 11 -5.807672e-02 -8.107922e-02 6.542497e-02 1.192777e-01 -1.476163e-01 -2.060829e-01 1.662937e-01 3.031738e-01 < Total dipole moment: 12 -5.103677e-02 -3.073394e-02 1.009473e-01 1.172164e-01 -1.297226e-01 -7.811789e-02 2.565826e-01 2.979345e-01 < Total dipole moment: 13 3.444525e-02 6.745755e-03 1.040810e-02 3.661023e-02 8.755110e-02 1.714600e-02 2.645475e-02 9.305393e-02 < Total dipole moment: 14 3.682295e-02 5.006099e-02 -2.328652e-02 6.636485e-02 9.359461e-02 1.272424e-01 -5.918844e-02 1.686827e-01 < Total dipole moment: 15 8.352574e-02 2.510685e-02 -1.664721e-02 8.879208e-02 2.123013e-01 6.381527e-02 -4.231300e-02 2.256870e-01 < Total dipole moment: 16 -1.027587e-01 -1.186430e-02 9.524295e-02 1.406105e-01 -2.611865e-01 -3.015604e-02 2.420835e-01 3.573964e-01 < Total dipole moment: 17 -9.798675e-02 -2.173889e-01 7.824322e-02 2.509609e-01 -2.490575e-01 -5.525477e-01 1.988745e-01 6.378790e-01 < Total dipole moment: 18 4.208436e-02 6.277253e-02 -1.074491e-01 1.313652e-01 1.069678e-01 1.595519e-01 -2.731085e-01 3.338970e-01 < Total dipole moment: 19 5.726934e-02 -1.342969e-02 -3.593553e-02 6.893109e-02 1.455642e-01 -3.413488e-02 -9.133902e-02 1.752054e-01 < Total dipole moment: 20 -4.879976e-02 -3.457497e-03 1.544062e-03 4.894645e-02 -1.240367e-01 -8.788083e-03 3.924614e-03 1.244095e-01 < Total dipole moment: 21 -6.636734e-02 -2.934833e-02 4.078819e-02 8.324437e-02 -1.686890e-01 -7.459602e-02 1.036733e-01 2.115861e-01 < Total dipole moment: 22 -2.365940e-01 -3.135090e-02 1.057109e-01 2.610257e-01 -6.013621e-01 -7.968605e-02 2.686904e-01 6.634612e-01 < Total dipole moment: 23 -6.121338e-02 1.093204e-02 8.163066e-02 1.026165e-01 -1.555889e-01 2.778647e-02 2.074845e-01 2.608253e-01 < Total dipole moment: 24 -1.788679e-01 -3.504083e-02 1.086814e-01 2.122103e-01 -4.546369e-01 -8.906494e-02 2.762406e-01 5.393850e-01 < Total dipole moment: 25 -8.642977e-02 -1.782203e-02 9.169550e-02 1.272627e-01 -2.196826e-01 -4.529908e-02 2.330668e-01 3.234696e-01 < Total dipole moment: 26 -1.293984e-01 -1.392826e-01 8.181204e-02 2.069705e-01 -3.288980e-01 -3.540211e-01 2.079455e-01 5.260667e-01 < Total dipole moment: 27 -1.418613e-01 -2.014331e-01 1.133637e-01 2.712033e-01 -3.605754e-01 -5.119919e-01 2.881419e-01 6.893302e-01 < Total dipole moment: 28 -7.936382e-02 3.643902e-02 -5.701826e-02 1.042953e-01 -2.017227e-01 9.261877e-02 -1.449260e-01 2.650921e-01 < Total dipole moment: 29 1.946991e-02 8.343483e-02 -7.346824e-02 1.128629e-01 4.948758e-02 2.120702e-01 -1.867377e-01 2.868689e-01 < Total dipole moment: 30 -5.305144e-02 -6.793912e-03 2.003551e-02 5.711422e-02 -1.348433e-01 -1.726841e-02 5.092519e-02 1.451699e-01 < Total dipole moment: 31 -6.062034e-02 1.544392e-02 5.878231e-02 8.584114e-02 -1.540816e-01 3.925454e-02 1.494098e-01 2.181864e-01 < Total dipole moment: 32 -1.934493e-01 -2.506108e-02 7.913025e-02 2.105048e-01 -4.916992e-01 -6.369893e-02 2.011291e-01 5.350500e-01 < Total dipole moment: 33 5.734248e-02 -7.481045e-04 -8.647003e-03 5.799561e-02 1.457501e-01 -1.901492e-03 -2.197849e-02 1.474102e-01 < Total dipole moment: 34 -8.481507e-02 1.776981e-03 1.386396e-02 8.595908e-02 -2.155785e-01 4.516636e-03 3.523868e-02 2.184862e-01 < Total dipole moment: 35 -4.526632e-02 -3.399955e-03 5.999925e-03 4.578863e-02 -1.150555e-01 -8.641826e-03 1.525029e-02 1.163831e-01 < Total dipole moment: 36 -5.920204e-02 -2.568890e-03 1.299902e-01 1.428599e-01 -1.504766e-01 -6.529467e-03 3.304023e-01 3.631137e-01 < Total dipole moment: 37 -7.585722e-02 1.143520e-02 1.625525e-01 1.797453e-01 -1.928099e-01 2.906538e-02 4.131673e-01 4.568672e-01 < Total dipole moment: 38 -5.635392e-02 -2.212248e-01 1.430677e-01 2.694152e-01 -1.432374e-01 -5.622975e-01 3.636420e-01 6.847853e-01 < Total dipole moment: 39 6.942074e-02 1.022134e-01 -6.491240e-02 1.395723e-01 1.764499e-01 2.598006e-01 -1.649909e-01 3.547575e-01 < Total dipole moment: 40 3.452860e-02 -5.662788e-03 7.432393e-02 8.214827e-02 8.776297e-02 -1.439337e-02 1.889126e-01 2.088001e-01 < Total dipole moment: 41 7.458500e-03 1.234731e-02 6.140637e-02 6.307795e-02 1.895762e-02 3.138373e-02 1.560794e-01 1.603282e-01 < Total dipole moment: 42 3.070504e-02 2.582680e-04 6.875941e-02 7.530420e-02 7.804443e-02 6.564518e-04 1.747690e-01 1.914042e-01 < Total dipole moment: 43 -1.783932e-01 -2.740048e-02 1.151073e-01 2.140669e-01 -4.534305e-01 -6.964509e-02 2.925737e-01 5.441039e-01 < Total dipole moment: 44 -1.874730e-01 -2.150525e-02 1.366429e-01 2.329805e-01 -4.765089e-01 -5.466089e-02 3.473118e-01 5.921774e-01 < Total dipole moment: 45 -1.648303e-01 -2.433198e-01 1.160220e-01 3.159662e-01 -4.189569e-01 -6.184574e-01 2.948987e-01 8.031062e-01 < Total dipole moment: 46 -3.979474e-02 7.159590e-02 -8.943112e-02 1.212746e-01 -1.011482e-01 1.819787e-01 -2.273113e-01 3.082493e-01 < Total dipole moment: 47 -1.788857e-01 -2.762754e-02 1.078651e-01 2.107090e-01 -4.546823e-01 -7.022220e-02 2.741658e-01 5.355689e-01 < Total dipole moment: 48 3.369437e-02 -3.711176e-02 -4.607886e-03 5.033712e-02 8.564256e-02 -9.432870e-02 -1.171208e-02 1.279442e-01 < Total dipole moment: 49 -1.172387e-01 -5.300715e-03 3.910348e-02 1.237016e-01 -2.979911e-01 -1.347308e-02 9.939114e-02 3.144182e-01 > Total dipole moment: 0 6.641369e+00 -1.593613e-01 3.157908e-02 6.643356e+00 1.688068e+01 -4.050561e-01 8.026604e-02 1.688573e+01 > Total dipole moment: 1 6.641373e+00 -1.593613e-01 3.157911e-02 6.643359e+00 1.688069e+01 -4.050562e-01 8.026612e-02 1.688574e+01 > Total dipole moment: 2 6.642368e+00 -1.593687e-01 3.158749e-02 6.644354e+00 1.688322e+01 -4.050749e-01 8.028741e-02 1.688827e+01 > Total dipole moment: 3 6.642841e+00 -1.593891e-01 3.158640e-02 6.644828e+00 1.688442e+01 -4.051267e-01 8.028463e-02 1.688947e+01 > Total dipole moment: 4 7.657619e+00 -1.667026e-01 4.016340e-02 7.659539e+00 1.946373e+01 -4.237159e-01 1.020852e-01 1.946861e+01 > Total dipole moment: 5 7.774472e+00 -1.879164e-01 3.692527e-02 7.776831e+00 1.976074e+01 -4.776360e-01 9.385469e-02 1.976674e+01 > Total dipole moment: 6 7.766287e+00 -1.871579e-01 3.296038e-02 7.768612e+00 1.973994e+01 -4.757081e-01 8.377695e-02 1.974585e+01 > Total dipole moment: 7 6.644756e+00 -1.595023e-01 3.161026e-02 6.646745e+00 1.688929e+01 -4.054144e-01 8.034530e-02 1.689434e+01 > Total dipole moment: 8 6.652750e+00 -1.596685e-01 3.166311e-02 6.654741e+00 1.690961e+01 -4.058370e-01 8.047961e-02 1.691467e+01 > Total dipole moment: 9 6.637541e+00 -1.625069e-01 3.161968e-02 6.639605e+00 1.687095e+01 -4.130513e-01 8.036923e-02 1.687620e+01 > Total dipole moment: 10 6.644139e+00 -1.594326e-01 3.159279e-02 6.646126e+00 1.688772e+01 -4.052374e-01 8.030088e-02 1.689277e+01 > Total dipole moment: 11 6.643974e+00 -1.593869e-01 3.157966e-02 6.645961e+00 1.688730e+01 -4.051212e-01 8.026749e-02 1.689235e+01 > Total dipole moment: 12 6.609878e+00 -1.672846e-01 3.052566e-02 6.612065e+00 1.680064e+01 -4.251950e-01 7.758850e-02 1.680620e+01 > Total dipole moment: 13 6.542210e+00 -5.408055e-01 3.443585e-02 6.564614e+00 1.662864e+01 -1.374591e+00 8.752721e-02 1.668559e+01 > Total dipole moment: 14 6.641341e+00 -1.593089e-01 3.157529e-02 6.643327e+00 1.688061e+01 -4.049230e-01 8.025639e-02 1.688566e+01 > Total dipole moment: 15 6.643052e+00 -1.634511e-01 3.162824e-02 6.645138e+00 1.688496e+01 -4.154513e-01 8.039098e-02 1.689026e+01 > Total dipole moment: 16 6.752081e+00 -4.195326e-01 2.581830e-02 6.765151e+00 1.716208e+01 -1.066346e+00 6.562360e-02 1.719530e+01 > Total dipole moment: 17 6.707231e+00 -2.944217e-01 2.755011e-02 6.713746e+00 1.704808e+01 -7.483454e-01 7.002540e-02 1.706464e+01 > Total dipole moment: 18 6.653730e+00 -1.755887e-01 3.054461e-02 6.656116e+00 1.691210e+01 -4.463020e-01 7.763667e-02 1.691816e+01 > Total dipole moment: 19 6.641534e+00 -1.389127e-01 3.073021e-02 6.643057e+00 1.688110e+01 -3.530810e-01 7.810843e-02 1.688497e+01 > Total dipole moment: 20 6.562083e+00 1.793171e-02 3.054429e-02 6.562179e+00 1.667916e+01 4.557786e-02 7.763587e-02 1.667940e+01 > Total dipole moment: 21 6.567049e+00 -3.582999e-02 3.070520e-02 6.567219e+00 1.669178e+01 -9.107078e-02 7.804486e-02 1.669221e+01 > Total dipole moment: 22 6.455234e+00 -1.823391e-01 3.222072e-02 6.457889e+00 1.640757e+01 -4.634599e-01 8.189692e-02 1.641432e+01 > Total dipole moment: 23 6.427333e+00 -6.720451e-01 2.121546e-02 6.462407e+00 1.633665e+01 -1.708169e+00 5.392433e-02 1.642580e+01 > Total dipole moment: 24 6.636814e+00 -1.613070e-01 3.129088e-02 6.638847e+00 1.686910e+01 -4.100017e-01 7.953350e-02 1.687427e+01 > Total dipole moment: 25 6.338577e+00 7.789195e-01 2.590310e-02 6.386309e+00 1.611106e+01 1.979816e+00 6.583913e-02 1.623238e+01 > Total dipole moment: 26 6.428582e+00 -1.930964e-01 3.249100e-02 6.431563e+00 1.633983e+01 -4.908023e-01 8.258391e-02 1.634741e+01 > Total dipole moment: 27 6.559848e+00 -1.949015e-01 3.157512e-02 6.562818e+00 1.667347e+01 -4.953904e-01 8.025597e-02 1.668102e+01 > Total dipole moment: 28 6.579752e+00 -1.853811e-01 3.000995e-02 6.582432e+00 1.672407e+01 -4.711918e-01 7.627771e-02 1.673088e+01 > Total dipole moment: 29 6.631709e+00 -1.636735e-01 3.155464e-02 6.633804e+00 1.685613e+01 -4.160167e-01 8.020392e-02 1.686145e+01 > Total dipole moment: 30 6.635284e+00 -1.623697e-01 3.144755e-02 6.637345e+00 1.686521e+01 -4.127026e-01 7.993173e-02 1.687045e+01 > Total dipole moment: 31 5.626410e+00 -5.435870e-01 3.013595e-02 5.652688e+00 1.430091e+01 -1.381661e+00 7.659796e-02 1.436770e+01 > Total dipole moment: 32 5.959639e+00 -6.325460e-01 1.702633e-02 5.993137e+00 1.514789e+01 -1.607772e+00 4.327662e-02 1.523304e+01 > Total dipole moment: 33 5.804940e+00 7.617332e-01 2.076267e-02 5.854742e+00 1.475469e+01 1.936133e+00 5.277346e-02 1.488127e+01 > Total dipole moment: 34 5.284952e+00 -6.249258e-01 3.625105e-02 5.321895e+00 1.343301e+01 -1.588403e+00 9.214099e-02 1.352691e+01 > Total dipole moment: 35 5.286159e+00 -6.199595e-01 3.312024e-02 5.322492e+00 1.343608e+01 -1.575780e+00 8.418327e-02 1.352843e+01 > Total dipole moment: 36 5.682779e+00 -6.596787e-01 2.126579e-02 5.720979e+00 1.444419e+01 -1.676736e+00 5.405225e-02 1.454128e+01 > Total dipole moment: 37 5.684977e+00 -6.576674e-01 1.828450e-02 5.722921e+00 1.444977e+01 -1.671624e+00 4.647457e-02 1.454622e+01 > Total dipole moment: 38 5.540090e+00 8.627884e-01 2.562038e-02 5.606929e+00 1.408151e+01 2.192990e+00 6.512052e-02 1.425140e+01 > Total dipole moment: 39 5.542249e+00 8.687727e-01 2.247329e-02 5.609973e+00 1.408699e+01 2.208200e+00 5.712141e-02 1.425913e+01 > Total dipole moment: 40 5.983142e+00 -5.777565e-01 3.363939e-02 6.011067e+00 1.520763e+01 -1.468511e+00 8.550281e-02 1.527861e+01 > Total dipole moment: 41 6.295002e+00 -6.542351e-01 1.928653e-02 6.328938e+00 1.600030e+01 -1.662900e+00 4.902148e-02 1.608656e+01 > Total dipole moment: 42 6.163208e+00 7.530006e-01 2.397222e-02 6.209083e+00 1.566531e+01 1.913937e+00 6.093133e-02 1.578192e+01 > Total dipole moment: 43 7.265553e+00 -1.638091e-01 3.731479e-02 7.267496e+00 1.846720e+01 -4.163612e-01 9.484476e-02 1.847214e+01 > Total dipole moment: 44 7.361254e+00 -1.766517e-01 3.494954e-02 7.363456e+00 1.871044e+01 -4.490040e-01 8.883289e-02 1.871604e+01 > Total dipole moment: 45 7.373623e+00 -1.756886e-01 2.889316e-02 7.375773e+00 1.874188e+01 -4.465561e-01 7.343911e-02 1.874735e+01 > Total dipole moment: 46 5.241937e+00 -3.266159e-01 -4.876268e-03 5.252105e+00 1.332368e+01 -8.301750e-01 -1.239424e-02 1.334952e+01 > Total dipole moment: 47 5.637494e+00 -6.311158e-01 3.353433e-02 5.672810e+00 1.432908e+01 -1.604137e+00 8.523578e-02 1.441885e+01 > Total dipole moment: 48 6.034028e+00 -6.713425e-01 1.859466e-02 6.071288e+00 1.533697e+01 -1.706383e+00 4.726291e-02 1.543168e+01 > Total dipole moment: 49 5.893547e+00 8.522304e-01 2.292395e-02 5.954890e+00 1.497991e+01 2.166154e+00 5.826689e-02 1.513582e+01 < Electronic dipole moment: 0 -1.765373e-03 4.285062e-02 7.698524e-03 4.357246e-02 -4.487132e-03 1.089154e-01 1.956770e-02 1.107502e-01 < Electronic dipole moment: 1 -1.341962e-02 3.021589e-04 5.101808e-02 5.275436e-02 -3.410928e-02 7.680115e-04 1.296751e-01 1.340882e-01 < Electronic dipole moment: 2 5.018737e-02 5.129665e-02 2.225411e-02 7.513564e-02 1.275636e-01 1.303831e-01 5.656432e-02 1.909758e-01 < Electronic dipole moment: 3 -7.245217e-02 7.207765e-02 5.411880e-02 1.156432e-01 -1.841551e-01 1.832031e-01 1.375563e-01 2.939357e-01 < Electronic dipole moment: 4 1.313989e-01 1.269631e-01 -9.229935e-02 2.047058e-01 3.339828e-01 3.227082e-01 -2.346016e-01 5.203105e-01 < Electronic dipole moment: 5 6.394188e-02 1.236188e-01 -7.881119e-02 1.599418e-01 1.625241e-01 3.142078e-01 -2.003181e-01 4.065316e-01 < Electronic dipole moment: 6 1.856568e-02 8.957330e-02 -3.932002e-02 9.956970e-02 4.718927e-02 2.276727e-01 -9.994154e-02 2.530810e-01 < Electronic dipole moment: 7 -1.315863e-02 -1.655872e-02 6.406529e-02 6.746631e-02 -3.344591e-02 -4.208807e-02 1.628378e-01 1.714823e-01 < Electronic dipole moment: 8 -5.197685e-02 3.447605e-02 3.110176e-02 6.969584e-02 -1.321120e-01 8.762941e-02 7.905282e-02 1.771492e-01 < Electronic dipole moment: 9 2.713980e-02 7.730306e-02 4.884467e-02 9.538414e-02 6.898252e-02 1.964848e-01 1.241508e-01 2.424424e-01 < Electronic dipole moment: 10 -7.483613e-02 6.592515e-02 2.683316e-02 1.032792e-01 -1.902145e-01 1.675650e-01 6.820311e-02 2.625095e-01 < Electronic dipole moment: 11 -1.105568e-02 -2.186072e-02 3.317648e-02 4.124073e-02 -2.810075e-02 -5.556442e-02 8.432622e-02 1.048235e-01 < Electronic dipole moment: 12 -4.015740e-03 2.848456e-02 6.869885e-02 7.447837e-02 -1.020700e-02 7.240054e-02 1.746151e-01 1.893052e-01 < Electronic dipole moment: 13 8.146628e-02 6.596425e-02 -2.184040e-02 1.070749e-01 2.070667e-01 1.676644e-01 -5.551276e-02 2.721574e-01 < Electronic dipole moment: 14 8.384398e-02 1.092795e-01 -5.553501e-02 1.485125e-01 2.131102e-01 2.777608e-01 -1.411559e-01 3.774811e-01 < Electronic dipole moment: 15 1.305468e-01 8.432535e-02 -4.889571e-02 1.629233e-01 3.318169e-01 2.143337e-01 -1.242805e-01 4.141099e-01 < Electronic dipole moment: 16 -5.573762e-02 4.735420e-02 6.299446e-02 9.652670e-02 -1.416709e-01 1.203624e-01 1.601160e-01 2.453465e-01 < Electronic dipole moment: 17 -5.096572e-02 -1.581704e-01 4.599473e-02 1.724265e-01 -1.295420e-01 -4.020292e-01 1.169070e-01 4.382646e-01 < Electronic dipole moment: 18 8.910540e-02 1.219910e-01 -1.396976e-01 2.057596e-01 2.264834e-01 3.100703e-01 -3.550761e-01 5.229888e-01 < Electronic dipole moment: 19 1.042904e-01 4.578880e-02 -6.818402e-02 1.327485e-01 2.650797e-01 1.163836e-01 -1.733065e-01 3.374130e-01 < Electronic dipole moment: 20 -1.778732e-03 5.576100e-02 -3.070443e-02 6.368057e-02 -4.521086e-03 1.417304e-01 -7.804290e-02 1.618599e-01 < Electronic dipole moment: 21 -1.934631e-02 2.987017e-02 8.539697e-03 3.659827e-02 -4.917342e-02 7.592241e-02 2.170575e-02 9.302354e-02 < Electronic dipole moment: 22 -1.895730e-01 2.786760e-02 7.346241e-02 2.052102e-01 -4.818465e-01 7.083239e-02 1.867229e-01 5.215925e-01 < Electronic dipole moment: 23 -1.419235e-02 7.015053e-02 4.938217e-02 8.695469e-02 -3.607337e-02 1.783049e-01 1.255170e-01 2.210168e-01 < Electronic dipole moment: 24 -1.318469e-01 2.417766e-02 7.643289e-02 1.543054e-01 -3.351214e-01 6.145350e-02 1.942731e-01 3.922052e-01 < Electronic dipole moment: 25 -3.940874e-02 4.139647e-02 5.944701e-02 8.246613e-02 -1.001670e-01 1.052194e-01 1.510992e-01 2.096080e-01 < Electronic dipole moment: 26 -8.237739e-02 -8.006408e-02 4.956355e-02 1.251113e-01 -2.093825e-01 -2.035026e-01 1.259780e-01 3.180013e-01 < Electronic dipole moment: 27 -9.484023e-02 -1.422146e-01 8.111522e-02 1.892071e-01 -2.410599e-01 -3.614734e-01 2.061744e-01 4.809166e-01 < Electronic dipole moment: 28 -3.234279e-02 9.565752e-02 -8.926675e-02 1.347775e-01 -8.220718e-02 2.431372e-01 -2.268935e-01 3.425703e-01 < Electronic dipole moment: 29 6.649094e-02 1.426533e-01 -1.057167e-01 1.895971e-01 1.690031e-01 3.625887e-01 -2.687052e-01 4.819077e-01 < Electronic dipole moment: 30 -6.030407e-03 5.242459e-02 -1.221299e-02 5.416512e-02 -1.532777e-02 1.332500e-01 -3.104232e-02 1.376740e-01 < Electronic dipole moment: 31 -1.359931e-02 7.466242e-02 2.653382e-02 8.039565e-02 -3.456601e-02 1.897730e-01 6.744224e-02 2.043454e-01 < Electronic dipole moment: 32 -1.464283e-01 3.415741e-02 4.688175e-02 1.574988e-01 -3.721836e-01 8.681950e-02 1.191616e-01 4.003221e-01 < Electronic dipole moment: 33 1.043635e-01 5.847039e-02 -4.089550e-02 1.264238e-01 2.652657e-01 1.486169e-01 -1.039460e-01 3.213373e-01 < Electronic dipole moment: 34 -3.779404e-02 6.099548e-02 -1.838453e-02 7.407313e-02 -9.606289e-02 1.550351e-01 -4.672883e-02 1.882752e-01 < Electronic dipole moment: 35 1.754710e-03 5.581854e-02 -2.624857e-02 6.170718e-02 4.460028e-03 1.418766e-01 -6.671722e-02 1.568440e-01 < Electronic dipole moment: 36 -1.218101e-02 5.664961e-02 9.774176e-02 1.136266e-01 -3.096104e-02 1.439890e-01 2.484348e-01 2.888101e-01 < Electronic dipole moment: 37 -2.883619e-02 7.065369e-02 1.303040e-01 1.510053e-01 -7.329430e-02 1.795838e-01 3.311997e-01 3.838172e-01 < Electronic dipole moment: 38 -9.332887e-03 -1.620063e-01 1.108193e-01 1.965046e-01 -2.372184e-02 -4.117791e-01 2.816745e-01 4.994650e-01 < Electronic dipole moment: 39 1.164418e-01 1.614319e-01 -9.716089e-02 2.214931e-01 2.959655e-01 4.103190e-01 -2.469584e-01 5.629793e-01 < Electronic dipole moment: 40 8.154963e-02 5.355571e-02 4.207543e-02 1.062492e-01 2.072785e-01 1.361251e-01 1.069451e-01 2.700587e-01 < Electronic dipole moment: 41 5.447953e-02 7.156580e-02 2.915787e-02 9.455086e-02 1.384732e-01 1.819022e-01 7.411194e-02 2.403244e-01 < Electronic dipole moment: 42 7.772607e-02 5.947677e-02 3.651092e-02 1.044599e-01 1.975600e-01 1.511749e-01 9.280151e-02 2.655107e-01 < Electronic dipole moment: 43 -1.313722e-01 3.181802e-02 8.285883e-02 1.585454e-01 -3.339149e-01 8.087335e-02 2.106062e-01 4.029822e-01 < Electronic dipole moment: 44 -1.404520e-01 3.771325e-02 1.043945e-01 1.790175e-01 -3.569934e-01 9.585754e-02 2.653443e-01 4.550171e-01 < Electronic dipole moment: 45 -1.178093e-01 -1.841013e-01 8.377354e-02 2.340733e-01 -2.994413e-01 -4.679389e-01 2.129311e-01 5.949551e-01 < Electronic dipole moment: 46 7.226290e-03 1.308144e-01 -1.216796e-01 1.788031e-01 1.836740e-02 3.324971e-01 -3.092788e-01 4.544723e-01 < Electronic dipole moment: 47 -1.318647e-01 3.159096e-02 7.561659e-02 1.552551e-01 -3.351667e-01 8.029623e-02 1.921982e-01 3.946193e-01 < Electronic dipole moment: 48 8.071540e-02 2.210674e-02 -3.685638e-02 9.144439e-02 2.051581e-01 5.618973e-02 -9.367959e-02 2.324285e-01 < Electronic dipole moment: 49 -7.021766e-02 5.391778e-02 6.854983e-03 8.879548e-02 -1.784755e-01 1.370454e-01 1.742363e-02 2.256957e-01 > Electronic dipole moment: 0 6.686521e+00 -1.462942e-01 1.815720e-02 6.688146e+00 1.699545e+01 -3.718429e-01 4.615101e-02 1.699958e+01 > Electronic dipole moment: 1 6.686525e+00 -1.462942e-01 1.815723e-02 6.688150e+00 1.699545e+01 -3.718430e-01 4.615109e-02 1.699958e+01 > Electronic dipole moment: 2 6.687520e+00 -1.463016e-01 1.816561e-02 6.689145e+00 1.699798e+01 -3.718617e-01 4.617238e-02 1.700211e+01 > Electronic dipole moment: 3 6.687993e+00 -1.463220e-01 1.816451e-02 6.689618e+00 1.699919e+01 -3.719135e-01 4.616960e-02 1.700332e+01 > Electronic dipole moment: 4 7.702772e+00 -1.536356e-01 2.674151e-02 7.704350e+00 1.957850e+01 -3.905027e-01 6.797016e-02 1.958251e+01 > Electronic dipole moment: 5 7.819625e+00 -1.748494e-01 2.350338e-02 7.821615e+00 1.987551e+01 -4.444228e-01 5.973966e-02 1.988057e+01 > Electronic dipole moment: 6 7.811440e+00 -1.740908e-01 1.953850e-02 7.813404e+00 1.985470e+01 -4.424949e-01 4.966191e-02 1.985970e+01 > Electronic dipole moment: 7 6.689908e+00 -1.464352e-01 1.818838e-02 6.691535e+00 1.700405e+01 -3.722013e-01 4.623026e-02 1.700819e+01 > Electronic dipole moment: 8 6.697903e+00 -1.466014e-01 1.824123e-02 6.699532e+00 1.702437e+01 -3.726238e-01 4.636458e-02 1.702851e+01 > Electronic dipole moment: 9 6.682693e+00 -1.494398e-01 1.819780e-02 6.684388e+00 1.698571e+01 -3.798382e-01 4.625420e-02 1.699002e+01 > Electronic dipole moment: 10 6.689291e+00 -1.463656e-01 1.817091e-02 6.690917e+00 1.700249e+01 -3.720242e-01 4.618585e-02 1.700662e+01 > Electronic dipole moment: 11 6.689126e+00 -1.463198e-01 1.815777e-02 6.690751e+00 1.700207e+01 -3.719080e-01 4.615246e-02 1.700620e+01 > Electronic dipole moment: 12 6.655030e+00 -1.542175e-01 1.710377e-02 6.656839e+00 1.691540e+01 -3.919819e-01 4.347346e-02 1.692000e+01 > Electronic dipole moment: 13 6.587362e+00 -5.277384e-01 2.101396e-02 6.608501e+00 1.674341e+01 -1.341377e+00 5.341218e-02 1.679714e+01 > Electronic dipole moment: 14 6.686493e+00 -1.462419e-01 1.815340e-02 6.688117e+00 1.699537e+01 -3.717098e-01 4.614136e-02 1.699950e+01 > Electronic dipole moment: 15 6.688205e+00 -1.503840e-01 1.820635e-02 6.689920e+00 1.699972e+01 -3.822381e-01 4.627595e-02 1.700408e+01 > Electronic dipole moment: 16 6.797233e+00 -4.064655e-01 1.239642e-02 6.809387e+00 1.727685e+01 -1.033132e+00 3.150856e-02 1.730774e+01 > Electronic dipole moment: 17 6.752383e+00 -2.813546e-01 1.412822e-02 6.758257e+00 1.716285e+01 -7.151322e-01 3.591036e-02 1.717778e+01 > Electronic dipole moment: 18 6.698882e+00 -1.625216e-01 1.712273e-02 6.700875e+00 1.702686e+01 -4.130888e-01 4.352164e-02 1.703193e+01 > Electronic dipole moment: 19 6.686686e+00 -1.258457e-01 1.730833e-02 6.687893e+00 1.699586e+01 -3.198678e-01 4.399340e-02 1.699893e+01 > Electronic dipole moment: 20 6.607236e+00 3.099878e-02 1.712241e-02 6.607330e+00 1.679392e+01 7.879106e-02 4.352084e-02 1.679416e+01 > Electronic dipole moment: 21 6.612202e+00 -2.276292e-02 1.728332e-02 6.612263e+00 1.680654e+01 -5.785759e-02 4.392982e-02 1.680670e+01 > Electronic dipole moment: 22 6.500386e+00 -1.692721e-01 1.879884e-02 6.502617e+00 1.652234e+01 -4.302468e-01 4.778188e-02 1.652801e+01 > Electronic dipole moment: 23 6.472485e+00 -6.589781e-01 7.793576e-03 6.505950e+00 1.645142e+01 -1.674955e+00 1.980930e-02 1.653648e+01 > Electronic dipole moment: 24 6.681966e+00 -1.482400e-01 1.786900e-02 6.683634e+00 1.698387e+01 -3.767885e-01 4.541847e-02 1.698811e+01 > Electronic dipole moment: 25 6.383729e+00 7.919865e-01 1.248122e-02 6.432682e+00 1.622582e+01 2.013029e+00 3.172410e-02 1.635025e+01 > Electronic dipole moment: 26 6.473734e+00 -1.800294e-01 1.906912e-02 6.476265e+00 1.645459e+01 -4.575891e-01 4.846887e-02 1.646103e+01 > Electronic dipole moment: 27 6.605000e+00 -1.818345e-01 1.815324e-02 6.607528e+00 1.678824e+01 -4.621772e-01 4.614094e-02 1.679466e+01 > Electronic dipole moment: 28 6.624905e+00 -1.723140e-01 1.658807e-02 6.627166e+00 1.683883e+01 -4.379786e-01 4.216267e-02 1.684458e+01 > Electronic dipole moment: 29 6.676862e+00 -1.506064e-01 1.813276e-02 6.678585e+00 1.697089e+01 -3.828035e-01 4.608889e-02 1.697527e+01 > Electronic dipole moment: 30 6.680436e+00 -1.493026e-01 1.802567e-02 6.682129e+00 1.697998e+01 -3.794894e-01 4.581669e-02 1.698428e+01 > Electronic dipole moment: 31 5.671563e+00 -5.305199e-01 1.671407e-02 5.696346e+00 1.441568e+01 -1.348447e+00 4.248293e-02 1.447867e+01 > Electronic dipole moment: 32 6.004791e+00 -6.194790e-01 3.604446e-03 6.036661e+00 1.526266e+01 -1.574559e+00 9.161591e-03 1.534367e+01 > Electronic dipole moment: 33 5.850093e+00 7.748003e-01 7.340790e-03 5.901182e+00 1.486945e+01 1.969346e+00 1.865843e-02 1.499931e+01 > Electronic dipole moment: 34 5.330104e+00 -6.118587e-01 2.282916e-02 5.365156e+00 1.354778e+01 -1.555190e+00 5.802596e-02 1.363687e+01 > Electronic dipole moment: 35 5.331311e+00 -6.068924e-01 1.969836e-02 5.365779e+00 1.355084e+01 -1.542567e+00 5.006823e-02 1.363845e+01 > Electronic dipole moment: 36 5.727931e+00 -6.466116e-01 7.843904e-03 5.764318e+00 1.455895e+01 -1.643523e+00 1.993722e-02 1.465144e+01 > Electronic dipole moment: 37 5.730129e+00 -6.446004e-01 4.862617e-03 5.766274e+00 1.456454e+01 -1.638411e+00 1.235954e-02 1.465641e+01 > Electronic dipole moment: 38 5.585242e+00 8.758555e-01 1.219849e-02 5.653512e+00 1.419627e+01 2.226203e+00 3.100548e-02 1.436980e+01 > Electronic dipole moment: 39 5.587401e+00 8.818397e-01 9.051405e-03 5.656569e+00 1.420176e+01 2.241414e+00 2.300638e-02 1.437757e+01 > Electronic dipole moment: 40 6.028294e+00 -5.646895e-01 2.021750e-02 6.054718e+00 1.532240e+01 -1.435298e+00 5.138778e-02 1.538956e+01 > Electronic dipole moment: 41 6.340155e+00 -6.411681e-01 5.864645e-03 6.372495e+00 1.611507e+01 -1.629687e+00 1.490644e-02 1.619727e+01 > Electronic dipole moment: 42 6.208360e+00 7.660677e-01 1.055034e-02 6.255454e+00 1.578008e+01 1.947150e+00 2.681630e-02 1.589978e+01 > Electronic dipole moment: 43 7.310706e+00 -1.507420e-01 2.389291e-02 7.312299e+00 1.858196e+01 -3.831480e-01 6.072972e-02 1.858601e+01 > Electronic dipole moment: 44 7.406406e+00 -1.635847e-01 2.152766e-02 7.408244e+00 1.882521e+01 -4.157908e-01 5.471786e-02 1.882988e+01 > Electronic dipole moment: 45 7.418776e+00 -1.626216e-01 1.547128e-02 7.420574e+00 1.885665e+01 -4.133429e-01 3.932408e-02 1.886122e+01 > Electronic dipole moment: 46 5.287089e+00 -3.135489e-01 -1.829815e-02 5.296410e+00 1.343844e+01 -7.969618e-01 -4.650927e-02 1.346213e+01 > Electronic dipole moment: 47 5.682646e+00 -6.180487e-01 2.011244e-02 5.716192e+00 1.444385e+01 -1.570923e+00 5.112075e-02 1.452911e+01 > Electronic dipole moment: 48 6.079181e+00 -6.582754e-01 5.172774e-03 6.114719e+00 1.545174e+01 -1.673170e+00 1.314788e-02 1.554207e+01 > Electronic dipole moment: 49 5.938699e+00 8.652975e-01 9.502069e-03 6.001415e+00 1.509467e+01 2.199367e+00 2.415186e-02 1.525408e+01 < Transition dipole moment: 0 -> 1 -9.532306e-02 -1.088643e-01 -1.083953e-01 1.807968e-01 -2.422871e-01 -2.767056e-01 -2.755135e-01 4.595397e-01 < Transition dipole moment: 0 -> 2 -1.231737e-01 -3.692097e-01 -1.290998e+00 1.348393e+00 -3.130764e-01 -9.384377e-01 -3.281391e+00 3.427274e+00 < Transition dipole moment: 0 -> 3 1.461383e-01 1.281068e+00 -3.354970e-01 1.332310e+00 3.714466e-01 3.256150e+00 -8.527484e-01 3.386394e+00 < Transition dipole moment: 0 -> 4 1.475049e-03 -7.859381e-02 2.119134e-01 2.260231e-01 3.749201e-03 -1.997656e-01 5.386302e-01 5.744936e-01 < Transition dipole moment: 0 -> 5 7.425876e-02 1.157567e-02 1.785448e-01 1.937179e-01 1.887470e-01 2.942241e-02 4.538158e-01 4.923818e-01 < Transition dipole moment: 0 -> 6 1.668752e-02 -4.137240e-02 5.781696e-02 7.302704e-02 4.241546e-02 -1.051582e-01 1.469561e-01 1.856163e-01 < Transition dipole moment: 0 -> 7 -3.255059e-02 -2.436809e-02 1.525295e-01 1.578562e-01 -8.273536e-02 -6.193753e-02 3.876913e-01 4.012306e-01 < Transition dipole moment: 0 -> 8 1.532828e+00 -2.885260e-01 -1.403891e-01 1.566052e+00 3.896060e+00 -7.333600e-01 -3.568336e-01 3.980507e+00 < Transition dipole moment: 0 -> 9 -1.732721e-01 -1.784647e-01 -6.655901e-01 7.105512e-01 -4.404137e-01 -4.536122e-01 -1.691762e+00 1.806041e+00 < Transition dipole moment: 0 -> 10 -1.469033e-01 -5.849453e-01 1.784660e-01 6.289608e-01 -3.733910e-01 -1.486783e+00 4.536154e-01 1.598659e+00 < Transition dipole moment: 0 -> 11 6.161218e-02 1.599387e-01 -7.470961e-02 1.869705e-01 1.566026e-01 4.065236e-01 -1.898929e-01 4.752317e-01 < Transition dipole moment: 0 -> 12 -5.737456e-02 -6.417104e-02 -2.023977e-01 2.199422e-01 -1.458316e-01 -1.631065e-01 -5.144437e-01 5.590375e-01 < Transition dipole moment: 0 -> 13 1.281918e-02 -3.162007e-02 8.079245e-02 8.770165e-02 3.258310e-02 -8.037021e-02 2.053540e-01 2.229154e-01 < Transition dipole moment: 0 -> 14 5.063421e-03 1.341957e-02 -1.928419e-03 1.447211e-02 1.286993e-02 3.410915e-02 -4.901552e-03 3.678443e-02 < Transition dipole moment: 0 -> 15 3.610845e-05 1.677386e-03 -7.395263e-03 7.583195e-03 9.177854e-05 4.263491e-03 -1.879689e-02 1.927456e-02 < Transition dipole moment: 0 -> 16 3.057133e-02 -1.644240e-01 -5.760077e-01 5.997956e-01 7.770459e-02 -4.179243e-01 -1.464066e+00 1.524529e+00 < Transition dipole moment: 0 -> 17 -3.957489e-03 -6.410406e-01 1.631055e-01 6.614772e-01 -1.005894e-02 -1.629363e+00 4.145729e-01 1.681308e+00 < Transition dipole moment: 0 -> 18 -1.561901e-02 2.467302e-02 -6.714909e-03 2.996333e-02 -3.969958e-02 6.271256e-02 -1.706760e-02 7.615921e-02 < Transition dipole moment: 0 -> 19 9.114800e-02 7.464283e-02 -7.058594e-02 1.373386e-01 2.316752e-01 1.897232e-01 -1.794116e-01 3.490799e-01 < Transition dipole moment: 0 -> 20 -5.302008e-02 1.601576e-02 2.570203e-02 6.105921e-02 -1.347636e-01 4.070800e-02 6.532805e-02 1.551971e-01 < Transition dipole moment: 0 -> 21 3.853209e-01 6.994536e-02 6.894295e-02 3.976402e-01 9.793883e-01 1.777834e-01 1.752355e-01 1.010701e+00 < Transition dipole moment: 0 -> 22 -3.072552e-02 9.892285e-03 -1.968510e-03 3.233868e-02 -7.809651e-02 2.514369e-02 -5.003455e-03 8.219674e-02 < Transition dipole moment: 0 -> 23 -1.995757e-02 -3.437848e-03 1.055194e-02 2.283565e-02 -5.072708e-02 -8.738140e-03 2.682036e-02 5.804243e-02 < Transition dipole moment: 0 -> 24 8.761159e-04 -2.291716e-02 -1.432396e-01 1.450639e-01 2.226865e-03 -5.824962e-02 -3.640787e-01 3.687157e-01 < Transition dipole moment: 0 -> 25 1.062920e-03 -4.439423e-02 1.225255e-01 1.303245e-01 2.701674e-03 -1.128389e-01 3.114288e-01 3.312519e-01 < Transition dipole moment: 0 -> 26 1.207139e-02 -1.264587e-01 -8.480934e-02 1.527421e-01 3.068242e-02 -3.214259e-01 -2.155639e-01 3.882316e-01 < Transition dipole moment: 0 -> 27 1.910036e-03 1.161655e-01 1.142091e-01 1.629165e-01 4.854828e-03 2.952633e-01 2.902907e-01 4.140926e-01 < Transition dipole moment: 0 -> 28 -5.907013e-02 2.957425e-01 6.553586e-01 7.214207e-01 -1.501413e-01 7.517026e-01 1.665756e+00 1.833669e+00 < Transition dipole moment: 0 -> 29 -3.328460e-02 5.562263e-01 -3.024115e-01 6.339939e-01 -8.460102e-02 1.413786e+00 -7.686536e-01 1.611452e+00 < Transition dipole moment: 0 -> 30 1.515817e-01 1.877825e-01 1.860171e-01 3.046992e-01 3.852822e-01 4.772955e-01 4.728085e-01 7.744684e-01 < Transition dipole moment: 0 -> 31 1.116537e-02 1.019461e-02 -7.133071e-02 7.291547e-02 2.837955e-02 2.591212e-02 -1.813046e-01 1.853327e-01 < Transition dipole moment: 0 -> 32 -2.458513e-02 -3.993261e-02 8.211026e-02 9.455758e-02 -6.248917e-02 -1.014986e-01 2.087035e-01 2.403414e-01 < Transition dipole moment: 0 -> 33 -5.825058e-03 -2.085107e-01 1.124989e-01 2.369951e-01 -1.480582e-02 -5.299815e-01 2.859438e-01 6.023815e-01 < Transition dipole moment: 0 -> 34 1.472073e-02 3.292476e-01 -1.023025e-01 3.450891e-01 3.741636e-02 8.368640e-01 -2.600272e-01 8.771291e-01 < Transition dipole moment: 0 -> 35 1.057005e-02 6.876951e-02 2.465553e-01 2.561845e-01 2.686640e-02 1.747947e-01 6.266813e-01 6.511562e-01 < Transition dipole moment: 0 -> 36 -7.157960e-02 -3.457936e-03 -1.676255e-04 7.166327e-02 -1.819372e-01 -8.789198e-03 -4.260617e-04 1.821499e-01 < Transition dipole moment: 0 -> 37 -3.118518e-02 2.529122e-03 6.439595e-03 3.194339e-02 -7.926484e-02 6.428388e-03 1.636782e-02 8.119202e-02 < Transition dipole moment: 0 -> 38 9.626671e-02 7.499510e-03 -4.736642e-03 9.667450e-02 2.446856e-01 1.906186e-02 -1.203935e-02 2.457221e-01 < Transition dipole moment: 0 -> 39 1.071551e+00 -3.396129e-02 -1.230870e-02 1.072160e+00 2.723612e+00 -8.632099e-02 -3.128561e-02 2.725159e+00 < Transition dipole moment: 0 -> 40 -9.932406e-02 -3.569555e-03 -1.206705e-02 1.001181e-01 -2.524566e-01 -9.072906e-03 -3.067139e-02 2.544748e-01 < Transition dipole moment: 0 -> 41 9.034633e-02 -4.567090e-03 -1.956419e-03 9.048284e-02 2.296375e-01 -1.160839e-02 -4.972722e-03 2.299845e-01 < Transition dipole moment: 0 -> 42 -6.175296e-02 9.588050e-03 1.793532e-03 6.251860e-02 -1.569604e-01 2.437040e-02 4.558704e-03 1.589065e-01 < Transition dipole moment: 0 -> 43 1.037253e+00 -1.431402e-02 7.615476e-03 1.037380e+00 2.636436e+00 -3.638263e-02 1.935661e-02 2.636758e+00 < Transition dipole moment: 0 -> 44 -1.416336e-01 -8.973329e-02 -2.261826e-01 2.815506e-01 -3.599968e-01 -2.280793e-01 -5.748990e-01 7.156303e-01 < Transition dipole moment: 0 -> 45 -1.027764e-01 -1.980451e-01 8.124192e-02 2.374555e-01 -2.612315e-01 -5.033806e-01 2.064964e-01 6.035517e-01 < Transition dipole moment: 0 -> 46 5.812721e-02 -7.770536e-03 -2.587930e-02 6.410063e-02 1.477447e-01 -1.975074e-02 -6.577862e-02 1.629276e-01 < Transition dipole moment: 0 -> 47 -7.676772e-01 3.898727e-02 1.524206e-02 7.688177e-01 -1.951241e+00 9.909577e-02 3.874145e-02 1.954140e+00 < Transition dipole moment: 0 -> 48 -1.889892e-01 8.120308e-03 2.339171e-02 1.906044e-01 -4.803627e-01 2.063977e-02 5.945581e-02 4.844681e-01 < Transition dipole moment: 0 -> 49 -2.761028e-02 1.912675e-02 -1.578978e-03 3.362519e-02 -7.017836e-02 4.861535e-02 -4.013362e-03 8.546673e-02 > Transition dipole moment: 0 -> 1 -2.100611e-03 4.355023e-05 4.345176e-06 2.101067e-03 -5.339221e-03 1.106937e-04 1.104434e-05 5.340380e-03 > Transition dipole moment: 0 -> 2 -3.503182e-02 3.574796e-04 5.098547e-04 3.503736e-02 -8.904203e-02 9.086226e-04 1.295922e-03 8.905609e-02 > Transition dipole moment: 0 -> 3 -2.350297e-02 -9.141349e-05 -4.397857e-03 2.391106e-02 -5.973859e-02 -2.323500e-04 -1.117824e-02 6.077587e-02 > Transition dipole moment: 0 -> 4 -1.131506e+00 2.479629e-02 -4.990827e-03 1.131789e+00 -2.876002e+00 6.302591e-02 -1.268542e-02 2.876721e+00 > Transition dipole moment: 0 -> 5 -7.119794e-02 1.524926e-01 -7.196551e-02 1.830360e-01 -1.809672e-01 3.875977e-01 -1.829181e-01 4.652313e-01 > Transition dipole moment: 0 -> 6 7.825090e-02 -8.124315e-02 -1.443770e-01 1.832167e-01 1.988940e-01 -2.064995e-01 -3.669697e-01 4.656905e-01 > Transition dipole moment: 0 -> 7 -7.509667e-02 1.958262e-03 1.899885e-03 7.514622e-02 -1.908767e-01 4.977406e-03 4.829026e-03 1.910027e-01 > Transition dipole moment: 0 -> 8 -1.059674e-01 -2.317496e-04 -3.295317e-04 1.059681e-01 -2.693423e-01 -5.890489e-04 -8.375861e-04 2.693442e-01 > Transition dipole moment: 0 -> 9 4.850988e-02 1.908515e-04 -1.761482e-04 4.851057e-02 1.232998e-01 4.850961e-04 -4.477242e-04 1.233016e-01 > Transition dipole moment: 0 -> 10 -6.086375e-03 5.677610e-03 -5.459456e-03 9.954138e-03 -1.547003e-02 1.443105e-02 -1.387656e-02 2.530090e-02 > Transition dipole moment: 0 -> 11 4.159078e-03 -3.671313e-03 -5.790322e-03 8.018996e-03 1.057132e-02 -9.331548e-03 -1.471753e-02 2.038226e-02 > Transition dipole moment: 0 -> 12 -9.038018e-03 -5.442431e-03 -4.136186e-02 4.268617e-02 -2.297236e-02 -1.383328e-02 -1.051314e-01 1.084974e-01 > Transition dipole moment: 0 -> 13 1.549891e-01 6.476092e-01 -3.037084e-02 6.665896e-01 3.939430e-01 1.646059e+00 -7.719499e-02 1.694302e+00 > Transition dipole moment: 0 -> 14 -9.029566e-03 1.077808e-02 6.112990e-03 1.533195e-02 -2.295087e-02 2.739515e-02 1.553767e-02 3.896994e-02 > Transition dipole moment: 0 -> 15 -7.369394e-03 1.069546e-01 -5.373810e-03 1.073428e-01 -1.873113e-02 2.718515e-01 -1.365886e-02 2.728382e-01 > Transition dipole moment: 0 -> 16 -2.124773e-02 2.365304e-02 2.108127e-01 2.131969e-01 -5.400635e-02 6.012003e-02 5.358324e-01 5.418925e-01 > Transition dipole moment: 0 -> 17 -8.077958e-02 7.401951e-02 1.726274e-01 2.044614e-01 -2.053212e-01 1.881389e-01 4.387753e-01 5.196891e-01 > Transition dipole moment: 0 -> 18 6.260875e-02 -5.044209e-02 7.070390e-02 1.070668e-01 1.591356e-01 -1.282110e-01 1.797114e-01 2.721367e-01 > Transition dipole moment: 0 -> 19 6.023249e-02 -7.753881e-02 5.666204e-02 1.133614e-01 1.530958e-01 -1.970840e-01 1.440206e-01 2.881360e-01 > Transition dipole moment: 0 -> 20 -1.285268e-01 1.739474e-01 -3.278481e-04 2.162798e-01 -3.266827e-01 4.421302e-01 -8.333069e-04 5.497285e-01 > Transition dipole moment: 0 -> 21 -1.051014e-01 1.657376e-01 -2.779958e-02 1.982122e-01 -2.671412e-01 4.212630e-01 -7.065949e-02 5.038052e-01 > Transition dipole moment: 0 -> 22 4.187789e-01 -7.550010e-02 -8.798870e-03 4.256212e-01 1.064430e+00 -1.919022e-01 -2.236450e-02 1.081821e+00 > Transition dipole moment: 0 -> 23 3.011707e-03 2.095442e-03 1.401922e-01 1.402402e-01 7.654996e-03 5.326084e-03 3.563332e-01 3.564552e-01 > Transition dipole moment: 0 -> 24 -1.740134e-03 2.198412e-04 -2.579471e-02 2.585427e-02 -4.422981e-03 5.587807e-04 -6.556362e-02 6.571502e-02 > Transition dipole moment: 0 -> 25 3.959920e-02 -7.361492e-02 -7.209386e-03 8.390011e-02 1.006512e-01 -1.871105e-01 -1.832444e-02 2.132529e-01 > Transition dipole moment: 0 -> 26 3.147562e-01 -9.898963e-02 -3.690704e-03 3.299758e-01 8.000306e-01 -2.516066e-01 -9.380837e-03 8.387150e-01 > Transition dipole moment: 0 -> 27 6.136158e-02 1.728728e-02 1.208407e-04 6.375035e-02 1.559656e-01 4.393988e-02 3.071465e-04 1.620373e-01 > Transition dipole moment: 0 -> 28 -3.270146e-04 -1.168684e-03 -8.790015e-02 8.790853e-02 -8.311883e-04 -2.970498e-03 -2.234199e-01 2.234412e-01 > Transition dipole moment: 0 -> 29 2.537625e-02 3.734592e-03 -6.904294e-03 2.656257e-02 6.450000e-02 9.492389e-03 -1.754897e-02 6.751534e-02 > Transition dipole moment: 0 -> 30 -1.036835e-02 -3.652675e-03 -1.830543e-02 2.135260e-02 -2.635373e-02 -9.284176e-03 -4.652778e-02 5.427291e-02 > Transition dipole moment: 0 -> 31 3.244815e-01 -6.576332e-03 -2.457249e-03 3.245574e-01 8.247498e-01 -1.671537e-02 -6.245705e-03 8.249428e-01 > Transition dipole moment: 0 -> 32 3.472751e-03 -2.703932e-03 8.143097e-02 8.154982e-02 8.826853e-03 -6.872710e-03 2.069769e-01 2.072790e-01 > Transition dipole moment: 0 -> 33 8.927251e-02 -6.663323e-02 -4.760665e-03 1.114999e-01 2.269081e-01 -1.693648e-01 -1.210041e-02 2.834046e-01 > Transition dipole moment: 0 -> 34 1.045951e-02 2.977705e-03 1.239581e-01 1.244342e-01 2.658542e-02 7.568574e-03 3.150702e-01 3.162804e-01 > Transition dipole moment: 0 -> 35 2.435773e-02 3.662602e-02 -4.475214e-03 4.421303e-02 6.191120e-02 9.309408e-02 -1.137486e-02 1.123783e-01 > Transition dipole moment: 0 -> 36 6.980766e-02 2.914011e-02 5.902620e-03 7.587554e-02 1.774334e-01 7.406679e-02 1.500297e-02 1.928564e-01 > Transition dipole moment: 0 -> 37 -1.057981e-02 -3.918486e-03 1.577064e-02 1.939072e-02 -2.689120e-02 -9.959799e-03 4.008497e-02 4.928630e-02 > Transition dipole moment: 0 -> 38 -1.968778e-05 -1.582555e-03 4.196105e-04 1.637358e-03 -5.004136e-05 -4.022455e-03 1.066544e-03 4.161750e-03 > Transition dipole moment: 0 -> 39 -2.888823e-02 1.797549e-02 -1.336385e-04 3.402449e-02 -7.342658e-02 4.568915e-02 -3.396753e-04 8.648166e-02 > Transition dipole moment: 0 -> 40 -6.367791e-01 -5.141906e-02 5.503517e-03 6.388754e-01 -1.618531e+00 -1.306942e-01 1.398855e-02 1.623860e+00 > Transition dipole moment: 0 -> 41 -1.545593e-02 6.599333e-03 -1.921949e-01 1.929282e-01 -3.928506e-02 1.677384e-02 -4.885107e-01 4.903748e-01 > Transition dipole moment: 0 -> 42 -2.866850e-01 2.812263e-01 3.558751e-03 4.016083e-01 -7.286808e-01 7.148061e-01 9.045444e-03 1.020787e+00 > Transition dipole moment: 0 -> 43 4.031337e-01 -1.514327e-02 -2.917598e-03 4.034286e-01 1.024664e+00 -3.849035e-02 -7.415796e-03 1.025413e+00 > Transition dipole moment: 0 -> 44 -1.864583e-04 -9.017459e-02 1.197542e-01 1.499085e-01 -4.739298e-04 -2.292010e-01 3.043850e-01 3.810296e-01 > Transition dipole moment: 0 -> 45 -1.539562e-02 1.097786e-01 1.121308e-01 1.576759e-01 -3.913177e-02 2.790295e-01 2.850082e-01 4.007723e-01 > Transition dipole moment: 0 -> 46 8.651220e-03 1.570612e-02 5.092480e-01 5.095636e-01 2.198921e-02 3.992097e-02 1.294380e+00 1.295182e+00 > Transition dipole moment: 0 -> 47 -4.249136e-01 -4.536106e-02 3.383920e-03 4.273413e-01 -1.080023e+00 -1.152963e-01 8.601068e-03 1.086194e+00 > Transition dipole moment: 0 -> 48 -2.071364e-03 4.684938e-03 -1.458796e-01 1.459695e-01 -5.264883e-03 1.190793e-02 -3.707890e-01 3.710176e-01 > Transition dipole moment: 0 -> 49 -1.434689e-01 2.070188e-01 1.601961e-03 2.518783e-01 -3.646615e-01 5.261895e-01 4.071779e-03 6.402109e-01 < Core repulsion: 2.189056e+01 5.956771e+02 > Core repulsion: 2.183771e+01 5.942391e+02 < (inc. core rep.): -1.185551e+01 -3.226074e+02 > (inc. core rep.): 3.997244e+00 1.087714e+02 < Atom coordinates: 0 C 1.220527e-03 4.081728e-02 -2.928698e-03 6.458752e-04 2.159958e-02 -1.549800e-03 < Atom coordinates: 1 C 2.824093e+00 -2.532313e-02 8.507548e-04 1.494446e+00 -1.340042e-02 4.502001e-04 < Atom coordinates: 2 H -6.601836e-01 1.970417e+00 -1.038971e-03 -3.493541e-01 1.042700e+00 -5.497999e-04 < Atom coordinates: 3 H -6.943877e-01 -9.805797e-01 -1.741477e+00 -3.674541e-01 -5.189004e-01 -9.215498e-01 < Atom coordinates: 4 H -6.979782e-01 -9.811466e-01 1.700848e+00 -3.693541e-01 -5.192004e-01 9.000502e-01 < Atom coordinates: 5 H 3.497284e+00 8.987406e-01 -1.669540e+00 1.850683e+00 4.755930e-01 -8.834823e-01 < Atom coordinates: 6 H 3.426518e+00 9.899775e-01 1.768651e+00 1.813235e+00 5.238735e-01 9.359300e-01 < Atom coordinates: 7 H 3.516111e+00 -1.962481e+00 -2.928698e-03 1.860646e+00 -1.038500e+00 -1.549800e-03 > Atom coordinates: 0 C 1.102562e-03 3.790383e-02 -1.740208e-03 5.834506e-04 2.005784e-02 -9.208787e-04 > Atom coordinates: 1 C 2.823976e+00 -2.823659e-02 2.039244e-03 1.494383e+00 -1.494216e-02 1.079121e-03 > Atom coordinates: 2 H -6.603016e-01 1.967503e+00 1.495177e-04 -3.494165e-01 1.041158e+00 7.912134e-05 > Atom coordinates: 3 H -6.945056e-01 -9.834932e-01 -1.740288e+00 -3.675165e-01 -5.204422e-01 -9.209209e-01 > Atom coordinates: 4 H -6.980961e-01 -9.840601e-01 1.702037e+00 -3.694165e-01 -5.207422e-01 9.006791e-01 > Atom coordinates: 5 H 3.500686e+00 9.827669e-01 -1.703817e+00 1.852483e+00 5.200578e-01 -9.016209e-01 > Atom coordinates: 6 H 3.426400e+00 9.870640e-01 1.769840e+00 1.813173e+00 5.223318e-01 9.365589e-01 > Atom coordinates: 7 H 3.515993e+00 -1.965395e+00 -1.740208e-03 1.860583e+00 -1.040042e+00 -9.208787e-04 < Energy of MO: 0 occ -1.266048e+00 -3.445120e+01 < Energy of MO: 1 occ -8.254668e-01 -2.246227e+01 < Energy of MO: 2 occ -5.666973e-01 -1.542074e+01 < Energy of MO: 3 occ -5.627689e-01 -1.531384e+01 < Energy of MO: 4 occ -4.986065e-01 -1.356788e+01 < Energy of MO: 5 occ -4.422483e-01 -1.203429e+01 < Energy of MO: 6 occ -4.351503e-01 -1.184114e+01 < Energy of MO: 7 unocc 1.404729e-01 3.822493e+00 < Energy of MO: 8 unocc 1.476918e-01 4.018931e+00 < Energy of MO: 9 unocc 1.505769e-01 4.097438e+00 < Energy of MO: 10 unocc 1.533961e-01 4.174154e+00 < Energy of MO: 11 unocc 1.733797e-01 4.717940e+00 < Energy of MO: 12 unocc 1.791394e-01 4.874669e+00 < Energy of MO: 13 unocc 1.841296e-01 5.010463e+00 > Energy of MO: 0 occ -3.480780e+00 -9.471759e+01 > Energy of MO: 1 occ -3.039041e+00 -8.269716e+01 > Energy of MO: 2 occ -2.761135e+00 -7.513492e+01 > Energy of MO: 3 occ -2.760091e+00 -7.510651e+01 > Energy of MO: 4 occ -2.662147e+00 -7.244129e+01 > Energy of MO: 5 occ -2.604947e+00 -7.088479e+01 > Energy of MO: 6 occ -2.544835e+00 -6.924904e+01 > Energy of MO: 7 unocc -2.482971e+00 -6.756561e+01 > Energy of MO: 8 unocc -2.459719e+00 -6.693290e+01 > Energy of MO: 9 unocc -2.458182e+00 -6.689106e+01 > Energy of MO: 10 unocc -2.391543e+00 -6.507772e+01 > Energy of MO: 11 unocc -2.054372e+00 -5.590276e+01 > Energy of MO: 12 unocc -1.995016e+00 -5.428758e+01 > Energy of MO: 13 unocc -1.975366e+00 -5.375288e+01 < Electronic energy(SCF): -1.212233e+01 -3.298681e+02 > Electronic energy(SCF): 3.921177e+00 1.067015e+02 < Core repulsion energy: 2.183187e+01 5.940802e+02 > Core repulsion energy: 2.187415e+01 5.952307e+02 < Total Dipole moment(SCF): -1.356222e-01 -2.744402e-02 -1.122400e-02 1.388255e-01 -3.447172e-01 -6.975576e-02 -2.852858e-02 3.528593e-01 > Total Dipole moment(SCF): 6.735856e+00 -1.812527e-01 -3.278114e-02 6.738374e+00 1.712084e+01 -4.606985e-01 -8.332137e-02 1.712724e+01 < Electronic Dipole moment(SCF): -8.250217e-02 7.554803e-02 -1.892721e-02 1.134564e-01 -2.096996e-01 1.920240e-01 -4.810818e-02 2.883774e-01 > Electronic Dipole moment(SCF): 6.790892e+00 -1.620867e-01 -2.429472e-03 6.792827e+00 1.726073e+01 -4.119833e-01 -6.175103e-03 1.726565e+01 < Core Dipole moment: -5.311999e-02 -1.029921e-01 7.703207e-03 1.161397e-01 -1.350176e-01 -2.617797e-01 1.957960e-02 2.951978e-01 > Core Dipole moment: -5.503578e-02 -1.916603e-02 -3.035167e-02 6.570766e-02 -1.398870e-01 -4.871520e-02 -7.714626e-02 1.670123e-01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.190706e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.153627e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 4.357129e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 3.662234e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 3.673437e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 3.805912e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 3.939960e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 4.004658e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -7.751333e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.540692e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Excitation energies: 1 2.682575e-01 7.299715e+00 5.466365e-01 (6 -> 7) < Excitation energies: 2 2.836521e-01 7.718629e+00 -6.689506e-01 (6 -> 7) < Excitation energies: 3 2.888932e-01 7.861246e+00 7.503295e-01 (5 -> 8) < Excitation energies: 4 2.911619e-01 7.922982e+00 6.525064e-01 (6 -> 10) < Excitation energies: 5 2.966696e-01 8.072855e+00 4.717193e-01 (5 -> 10) < Excitation energies: 6 3.007887e-01 8.184941e+00 5.738652e-01 (5 -> 13) < Excitation energies: 7 3.214774e-01 8.747915e+00 5.290206e-01 (5 -> 7) < Excitation energies: 8 3.243357e-01 8.825693e+00 6.924399e-01 (4 -> 8) < Excitation energies: 9 3.345790e-01 9.104431e+00 8.081229e-01 (6 -> 11) < Excitation energies: 10 3.393267e-01 9.233624e+00 6.223683e-01 (5 -> 11) < Excitation energies: 11 3.397297e-01 9.244590e+00 -6.394752e-01 (5 -> 11) < Excitation energies: 12 3.462514e-01 9.422055e+00 5.252341e-01 (6 -> 8) < Excitation energies: 13 3.484459e-01 9.481770e+00 6.584595e-01 (5 -> 12) < Excitation energies: 14 3.587767e-01 9.762890e+00 6.962489e-01 (6 -> 13) < Excitation energies: 15 3.624443e-01 9.862691e+00 6.667397e-01 (6 -> 12) < Excitation energies: 16 3.849158e-01 1.047418e+01 7.628377e-01 (4 -> 7) < Excitation energies: 17 3.935158e-01 1.070819e+01 7.976166e-01 (4 -> 9) < Excitation energies: 18 3.968443e-01 1.079877e+01 7.216995e-01 (4 -> 10) < Excitation energies: 19 4.034559e-01 1.097868e+01 8.424792e-01 (4 -> 12) < Excitation energies: 20 4.044685e-01 1.100624e+01 9.411005e-01 (4 -> 13) < Excitation energies: 21 4.116119e-01 1.120062e+01 7.923629e-01 (4 -> 11) < Excitation energies: 22 4.342523e-01 1.181670e+01 6.792588e-01 (3 -> 8) < Excitation energies: 23 4.382658e-01 1.192592e+01 6.698582e-01 (2 -> 8) < Excitation energies: 24 4.611226e-01 1.254788e+01 7.048380e-01 (3 -> 7) < Excitation energies: 25 4.662086e-01 1.268628e+01 7.487042e-01 (2 -> 7) < Excitation energies: 26 4.708649e-01 1.281299e+01 -5.934308e-01 (3 -> 10) < Excitation energies: 27 4.725016e-01 1.285753e+01 6.270595e-01 (3 -> 9) < Excitation energies: 28 4.745578e-01 1.291348e+01 -7.294827e-01 (2 -> 9) < Excitation energies: 29 4.804971e-01 1.307510e+01 6.801705e-01 (2 -> 10) < Excitation energies: 30 4.870335e-01 1.325296e+01 6.722478e-01 (3 -> 12) < Excitation energies: 31 4.892371e-01 1.331292e+01 8.004746e-01 (3 -> 11) < Excitation energies: 32 4.917516e-01 1.338135e+01 8.085856e-01 (2 -> 11) < Excitation energies: 33 4.960111e-01 1.349726e+01 -8.099345e-01 (2 -> 12) < Excitation energies: 34 5.021549e-01 1.366444e+01 7.571704e-01 (3 -> 13) < Excitation energies: 35 5.047378e-01 1.373472e+01 -6.381966e-01 (2 -> 13) < Excitation energies: 36 7.066881e-01 1.923012e+01 -7.602206e-01 (1 -> 7) < Excitation energies: 37 7.108158e-01 1.934244e+01 7.763983e-01 (1 -> 8) < Excitation energies: 38 7.149346e-01 1.945451e+01 8.265624e-01 (1 -> 9) < Excitation energies: 39 7.241416e-01 1.970505e+01 8.183867e-01 (1 -> 10) < Excitation energies: 40 7.423567e-01 2.020071e+01 8.129672e-01 (1 -> 12) < Excitation energies: 41 7.450063e-01 2.027282e+01 -7.517583e-01 (1 -> 11) < Excitation energies: 42 7.455333e-01 2.028716e+01 9.204157e-01 (1 -> 13) < Excitation energies: 43 1.106287e+00 3.010383e+01 6.950328e-01 (0 -> 8) < Excitation energies: 44 1.145528e+00 3.117165e+01 8.269875e-01 (0 -> 7) < Excitation energies: 45 1.151699e+00 3.133958e+01 8.052151e-01 (0 -> 9) < Excitation energies: 46 1.158882e+00 3.153503e+01 7.858012e-01 (0 -> 10) < Excitation energies: 47 1.169771e+00 3.183134e+01 8.328969e-01 (0 -> 11) < Excitation energies: 48 1.175547e+00 3.198852e+01 9.705935e-01 (0 -> 12) < Excitation energies: 49 1.180059e+00 3.211130e+01 9.823496e-01 (0 -> 13) > Excitation energies: 1 -5.048537e-02 -1.373788e+00 8.028431e-04 (6 -> 7) > Excitation energies: 2 -3.335566e-02 -9.076609e-01 8.561176e-02 (6 -> 7) > Excitation energies: 3 -2.010670e-02 -5.471355e-01 2.484573e-02 (6 -> 9) > Excitation energies: 4 2.189223e-02 5.957226e-01 9.724005e-01 (6 -> 7) > Excitation energies: 5 4.267944e-02 1.161376e+00 9.646236e-01 (6 -> 8) > Excitation energies: 6 4.570519e-02 1.243711e+00 9.644411e-01 (6 -> 9) > Excitation energies: 7 7.925386e-02 2.156625e+00 7.005630e-02 (6 -> 7) > Excitation energies: 8 8.173840e-02 2.224233e+00 6.180833e-02 (6 -> 7) > Excitation energies: 9 1.475373e-01 4.014726e+00 8.199553e-02 (6 -> 11) > Excitation energies: 10 1.860897e-01 5.063798e+00 5.505211e-02 (6 -> 8) > Excitation energies: 11 1.881126e-01 5.118844e+00 5.326817e-02 (6 -> 9) > Excitation energies: 12 2.031223e-01 5.527283e+00 1.959099e-01 (6 -> 10) > Excitation energies: 13 2.566897e-01 6.984939e+00 9.213504e-01 (5 -> 11) > Excitation energies: 14 2.742889e-01 7.463841e+00 3.365251e-02 (5 -> 11) > Excitation energies: 15 2.758363e-01 7.505948e+00 1.280490e-01 (5 -> 11) > Excitation energies: 16 2.991374e-01 8.140009e+00 -2.368933e-01 (5 -> 13) > Excitation energies: 17 2.996659e-01 8.154389e+00 1.264076e-01 (5 -> 12) > Excitation energies: 18 3.000356e-01 8.164450e+00 5.715397e-01 (5 -> 13) > Excitation energies: 19 3.007550e-01 8.184025e+00 3.117402e-01 (5 -> 12) > Excitation energies: 20 3.012703e-01 8.198048e+00 1.076430e-01 (5 -> 12) > Excitation energies: 21 3.020101e-01 8.218178e+00 8.117811e-01 (5 -> 12) > Excitation energies: 22 3.402894e-01 9.259819e+00 5.278084e-01 (6 -> 11) > Excitation energies: 23 3.439433e-01 9.359249e+00 9.005644e-01 (6 -> 12) > Excitation energies: 24 3.663290e-01 9.968400e+00 1.440360e-01 (6 -> 13) > Excitation energies: 25 3.668130e-01 9.981570e+00 8.298888e-01 (6 -> 13) > Excitation energies: 26 4.107952e-01 1.117840e+01 5.692893e-01 (6 -> 11) > Excitation energies: 27 4.872158e-01 1.325792e+01 2.656765e-01 (4 -> 11) > Excitation energies: 28 5.330950e-01 1.450637e+01 1.659211e-01 (4 -> 12) > Excitation energies: 29 5.438177e-01 1.479815e+01 1.210674e-01 (4 -> 11) > Excitation energies: 30 5.482461e-01 1.491866e+01 7.098440e-02 (4 -> 12) > Excitation energies: 31 5.569623e-01 1.515584e+01 9.175049e-01 (4 -> 11) > Excitation energies: 32 5.875156e-01 1.598724e+01 9.064966e-01 (4 -> 12) > Excitation energies: 33 6.056709e-01 1.648128e+01 9.186177e-01 (4 -> 13) > Excitation energies: 34 6.991308e-01 1.902447e+01 9.951398e-01 (2 -> 11) > Excitation energies: 35 7.034598e-01 1.914227e+01 9.918955e-01 (3 -> 11) > Excitation energies: 36 7.601424e-01 2.068469e+01 9.956996e-01 (2 -> 12) > Excitation energies: 37 7.625515e-01 2.075025e+01 9.925476e-01 (3 -> 12) > Excitation energies: 38 7.778525e-01 2.116661e+01 9.966701e-01 (2 -> 13) > Excitation energies: 39 7.824765e-01 2.129244e+01 9.929030e-01 (3 -> 13) > Excitation energies: 40 8.674338e-01 2.360426e+01 9.356116e-01 (1 -> 11) > Excitation energies: 41 8.943073e-01 2.433554e+01 9.406446e-01 (1 -> 12) > Excitation energies: 42 9.144804e-01 2.488448e+01 9.216807e-01 (1 -> 13) > Excitation energies: 43 9.714842e-01 2.643564e+01 9.705394e-01 (0 -> 7) > Excitation energies: 44 1.003293e+00 2.730122e+01 9.905532e-01 (0 -> 8) > Excitation energies: 45 1.005193e+00 2.735291e+01 9.900198e-01 (0 -> 9) > Excitation energies: 46 1.044141e+00 2.841276e+01 9.848828e-01 (0 -> 10) > Excitation energies: 47 1.379063e+00 3.752651e+01 9.848816e-01 (0 -> 11) > Excitation energies: 48 1.427388e+00 3.884152e+01 9.781969e-01 (0 -> 12) > Excitation energies: 49 1.446617e+00 3.936477e+01 9.769355e-01 (0 -> 13) < Total dipole moment: 0 -1.356222e-01 -2.744402e-02 -1.122400e-02 1.388255e-01 -3.447172e-01 -6.975576e-02 -2.852858e-02 3.528593e-01 < Total dipole moment: 1 -1.536498e-01 -5.762309e-02 -2.498727e-02 1.659911e-01 -3.905388e-01 -1.464633e-01 -6.351132e-02 4.219073e-01 < Total dipole moment: 2 -1.852971e-01 -4.919021e-02 -4.655041e-02 1.972857e-01 -4.709784e-01 -1.250291e-01 -1.183194e-01 5.014503e-01 < Total dipole moment: 3 -2.583241e-01 -3.956624e-02 2.515627e-02 2.625446e-01 -6.565945e-01 -1.005674e-01 6.394089e-02 6.673219e-01 < Total dipole moment: 4 8.626336e-02 1.012779e-01 -2.460274e-03 1.330588e-01 2.192596e-01 2.574228e-01 -6.253395e-03 3.382017e-01 < Total dipole moment: 5 8.993385e-03 6.930416e-02 1.913538e-03 6.991143e-02 2.285891e-02 1.761536e-01 4.863730e-03 1.776972e-01 < Total dipole moment: 6 -8.792525e-02 1.374093e-02 -2.249992e-03 8.902092e-02 -2.234837e-01 3.492597e-02 -5.718911e-03 2.262687e-01 < Total dipole moment: 7 -1.456796e-01 -3.951196e-02 -9.518806e-03 1.512427e-01 -3.702807e-01 -1.004294e-01 -2.419440e-02 3.844206e-01 < Total dipole moment: 8 -2.654291e-01 -6.589304e-02 -2.655940e-02 2.747724e-01 -6.746535e-01 -1.674834e-01 -6.750727e-02 6.984020e-01 < Total dipole moment: 9 -4.233741e-02 1.731648e-02 4.472067e-02 6.397073e-02 -1.076110e-01 4.401410e-02 1.136686e-01 1.625974e-01 < Total dipole moment: 10 -1.541766e-01 -4.180516e-02 -5.064652e-03 1.598241e-01 -3.918780e-01 -1.062581e-01 -1.287306e-02 4.062325e-01 < Total dipole moment: 11 -1.998169e-01 -4.812652e-02 -2.637206e-02 2.072159e-01 -5.078840e-01 -1.223254e-01 -6.703110e-02 5.266904e-01 < Total dipole moment: 12 -5.494131e-02 1.480432e-02 4.345364e-02 7.159563e-02 -1.396469e-01 3.762884e-02 1.104481e-01 1.819780e-01 < Total dipole moment: 13 -1.073178e-02 1.278795e-03 -1.161351e-02 1.586442e-02 -2.727746e-02 3.250372e-03 -2.951860e-02 4.032335e-02 < Total dipole moment: 14 2.111172e-02 7.180523e-02 -2.709577e-03 7.489351e-02 5.366064e-02 1.825107e-01 -6.887058e-03 1.903603e-01 < Total dipole moment: 15 8.701822e-02 4.161939e-02 -2.024518e-02 9.856070e-02 2.211783e-01 1.057860e-01 -5.145813e-02 2.505164e-01 < Total dipole moment: 16 -3.444080e-01 -1.067485e-01 -1.272324e-01 3.823614e-01 -8.753981e-01 -2.713278e-01 -3.233926e-01 9.718659e-01 < Total dipole moment: 17 -9.770481e-02 -1.740423e-01 7.419785e-02 2.129373e-01 -2.483409e-01 -4.423715e-01 1.885922e-01 5.412326e-01 < Total dipole moment: 18 3.394812e-02 7.262410e-02 -2.054734e-02 8.275825e-02 8.628752e-02 1.845921e-01 -5.222614e-02 2.103505e-01 < Total dipole moment: 19 3.960382e-02 -1.074312e-02 -6.378020e-02 7.584056e-02 1.006629e-01 -2.730628e-02 -1.621131e-01 1.927675e-01 < Total dipole moment: 20 -1.364916e-01 -1.401457e-02 -3.987939e-02 1.428871e-01 -3.469271e-01 -3.562149e-02 -1.013633e-01 3.631829e-01 < Total dipole moment: 21 -1.396574e-01 -3.293207e-02 -9.154902e-03 1.437794e-01 -3.549737e-01 -8.370498e-02 -2.326944e-02 3.654508e-01 < Total dipole moment: 22 -4.742606e-01 -8.080782e-02 1.137407e-02 4.812301e-01 -1.205450e+00 -2.053930e-01 2.891001e-02 1.223165e+00 < Total dipole moment: 23 -1.988695e-01 -2.808582e-02 -3.196403e-03 2.008684e-01 -5.054759e-01 -7.138706e-02 -8.124449e-03 5.105566e-01 < Total dipole moment: 24 -4.695214e-01 -1.036322e-01 -9.347534e-02 4.898241e-01 -1.193405e+00 -2.634069e-01 -2.375907e-01 1.245009e+00 < Total dipole moment: 25 -3.085421e-01 -6.338769e-02 -1.332396e-01 3.420073e-01 -7.842359e-01 -1.611155e-01 -3.386612e-01 8.692960e-01 < Total dipole moment: 26 -2.144238e-01 -4.578557e-02 2.848389e-02 2.211001e-01 -5.450112e-01 -1.163753e-01 7.239884e-02 5.619804e-01 < Total dipole moment: 27 -2.634992e-01 -1.170257e-01 3.739419e-02 2.907321e-01 -6.697483e-01 -2.974497e-01 9.504658e-02 7.389675e-01 < Total dipole moment: 28 -9.502567e-02 -1.085033e-01 5.592037e-02 1.546930e-01 -2.415312e-01 -2.757879e-01 1.421354e-01 3.931905e-01 < Total dipole moment: 29 -2.679384e-02 7.313310e-02 -3.528335e-04 7.788764e-02 -6.810316e-02 1.858858e-01 -8.968135e-04 1.979707e-01 < Total dipole moment: 30 -1.102875e-01 -7.320250e-03 -2.914199e-02 1.143074e-01 -2.803230e-01 -1.860622e-02 -7.407157e-02 2.905405e-01 < Total dipole moment: 31 -3.819237e-01 -6.751205e-02 3.528283e-02 3.894463e-01 -9.707534e-01 -1.715986e-01 8.968002e-02 9.898741e-01 < Total dipole moment: 32 -1.176386e-01 -6.055950e-03 1.331620e-02 1.185447e-01 -2.990075e-01 -1.539269e-02 3.384640e-02 3.013105e-01 < Total dipole moment: 33 3.792848e-03 -8.080130e-04 -4.583872e-02 4.600247e-02 9.640460e-03 -2.053765e-03 -1.165104e-01 1.169266e-01 < Total dipole moment: 34 -2.268315e-01 -1.316763e-03 -2.599901e-02 2.283204e-01 -5.765482e-01 -3.346879e-03 -6.608291e-02 5.803326e-01 < Total dipole moment: 35 -1.126991e-01 -2.184234e-03 -3.809568e-02 1.189838e-01 -2.864527e-01 -5.551771e-03 -9.682957e-02 3.024268e-01 < Total dipole moment: 36 -3.168777e-01 -1.019421e-01 -9.564567e-02 3.463405e-01 -8.054229e-01 -2.591111e-01 -2.431071e-01 8.803100e-01 < Total dipole moment: 37 -2.719661e-01 -6.684521e-02 -2.416476e-02 2.811010e-01 -6.912690e-01 -1.699036e-01 -6.142071e-02 7.144876e-01 < Total dipole moment: 38 -1.488626e-02 -1.561219e-01 1.138751e-01 1.938122e-01 -3.783712e-02 -3.968223e-01 2.894416e-01 4.926216e-01 < Total dipole moment: 39 7.937343e-02 9.580818e-02 2.030343e-02 1.260618e-01 2.017472e-01 2.435202e-01 5.160619e-02 3.204172e-01 < Total dipole moment: 40 6.547812e-02 -1.561702e-02 -2.078832e-02 7.045162e-02 1.664288e-01 -3.969452e-02 -5.283864e-02 1.790702e-01 < Total dipole moment: 41 -3.184806e-02 -2.412912e-02 6.856498e-03 4.054041e-02 -8.094972e-02 -6.133011e-02 1.742748e-02 1.030435e-01 < Total dipole moment: 42 -8.102994e-02 5.588487e-03 -8.863050e-03 8.170457e-02 -2.059576e-01 1.420452e-02 -2.252763e-02 2.076723e-01 < Total dipole moment: 43 -4.056375e-01 -7.320495e-02 1.096378e-03 4.121917e-01 -1.031028e+00 -1.860685e-01 2.786715e-03 1.047687e+00 < Total dipole moment: 44 -5.541889e-01 -1.365099e-01 -1.579609e-01 5.922094e-01 -1.408608e+00 -3.469736e-01 -4.014966e-01 1.505246e+00 < Total dipole moment: 45 -2.048781e-01 -1.517595e-01 8.226217e-02 2.679050e-01 -5.207483e-01 -3.857343e-01 2.090896e-01 6.809466e-01 < Total dipole moment: 46 -1.523513e-01 3.975914e-02 -4.064447e-03 1.575063e-01 -3.872384e-01 1.010577e-01 -1.033080e-02 4.003411e-01 < Total dipole moment: 47 -3.525184e-01 -6.053934e-02 5.635270e-03 3.577233e-01 -8.960125e-01 -1.538757e-01 1.432343e-02 9.092421e-01 < Total dipole moment: 48 -7.045941e-02 -3.834102e-02 -7.017768e-02 1.065808e-01 -1.790900e-01 -9.745317e-02 -1.783739e-01 2.709015e-01 < Total dipole moment: 49 -2.868950e-01 -1.729319e-02 -3.985683e-02 2.901661e-01 -7.292145e-01 -4.395492e-02 -1.013060e-01 7.375288e-01 > Total dipole moment: 0 6.735856e+00 -1.812527e-01 -3.278114e-02 6.738374e+00 1.712084e+01 -4.606985e-01 -8.332137e-02 1.712724e+01 > Total dipole moment: 1 6.735857e+00 -1.812527e-01 -3.278114e-02 6.738375e+00 1.712084e+01 -4.606985e-01 -8.332136e-02 1.712724e+01 > Total dipole moment: 2 6.744596e+00 -1.814605e-01 -3.275016e-02 6.747116e+00 1.714306e+01 -4.612267e-01 -8.324262e-02 1.714946e+01 > Total dipole moment: 3 6.737468e+00 -1.813017e-01 -3.277777e-02 6.739986e+00 1.712494e+01 -4.608231e-01 -8.331280e-02 1.713134e+01 > Total dipole moment: 4 7.861434e+00 -2.081250e-01 -2.884086e-02 7.864241e+00 1.998178e+01 -5.290010e-01 -7.330617e-02 1.998891e+01 > Total dipole moment: 5 7.896689e+00 -2.232337e-01 -3.099201e-02 7.899905e+00 2.007139e+01 -5.674036e-01 -7.877386e-02 2.007956e+01 > Total dipole moment: 6 7.886755e+00 -2.216049e-01 -3.178638e-02 7.889932e+00 2.004614e+01 -5.632636e-01 -8.079294e-02 2.005421e+01 > Total dipole moment: 7 6.742730e+00 -1.816228e-01 -3.283124e-02 6.745255e+00 1.713831e+01 -4.616391e-01 -8.344870e-02 1.714473e+01 > Total dipole moment: 8 6.746419e+00 -1.816145e-01 -3.281862e-02 6.748943e+00 1.714769e+01 -4.616182e-01 -8.341662e-02 1.715411e+01 > Total dipole moment: 9 6.732071e+00 -1.841501e-01 -3.371956e-02 6.734674e+00 1.711122e+01 -4.680629e-01 -8.570659e-02 1.711784e+01 > Total dipole moment: 10 6.739637e+00 -1.813848e-01 -3.277622e-02 6.742157e+00 1.713045e+01 -4.610343e-01 -8.330885e-02 1.713686e+01 > Total dipole moment: 11 6.739279e+00 -1.813339e-01 -3.277855e-02 6.741798e+00 1.712954e+01 -4.609049e-01 -8.331478e-02 1.713594e+01 > Total dipole moment: 12 6.696432e+00 -1.913055e-01 -3.626091e-02 6.699262e+00 1.702064e+01 -4.862502e-01 -9.216607e-02 1.702783e+01 > Total dipole moment: 13 6.629567e+00 -5.865639e-01 -1.526236e-01 6.657215e+00 1.685068e+01 -1.490897e+00 -3.879306e-01 1.692096e+01 > Total dipole moment: 14 6.735873e+00 -1.818965e-01 -3.293468e-02 6.738409e+00 1.712089e+01 -4.623350e-01 -8.371162e-02 1.712733e+01 > Total dipole moment: 15 6.737405e+00 -1.869804e-01 -3.504892e-02 6.740091e+00 1.712478e+01 -4.752569e-01 -8.908548e-02 1.713161e+01 > Total dipole moment: 16 6.735199e+00 -1.487489e-01 -3.389674e-02 6.736927e+00 1.711917e+01 -3.780820e-01 -8.615693e-02 1.712356e+01 > Total dipole moment: 17 6.739721e+00 -1.901258e-01 -3.192064e-02 6.742478e+00 1.713067e+01 -4.832516e-01 -8.113419e-02 1.713767e+01 > Total dipole moment: 18 6.609020e+00 5.064071e-02 -6.223783e-02 6.609507e+00 1.679846e+01 1.287159e-01 -1.581928e-01 1.679969e+01 > Total dipole moment: 19 6.761241e+00 -2.347177e-01 -2.727261e-02 6.765369e+00 1.718537e+01 -5.965929e-01 -6.932006e-02 1.719586e+01 > Total dipole moment: 20 6.733537e+00 -1.884787e-01 -3.325682e-02 6.736257e+00 1.711495e+01 -4.790652e-01 -8.453042e-02 1.712186e+01 > Total dipole moment: 21 6.841433e+00 -5.021285e-01 -9.807590e-04 6.859836e+00 1.738919e+01 -1.276284e+00 -2.492841e-03 1.743597e+01 > Total dipole moment: 22 6.571453e+00 -2.012883e-01 -6.975290e-02 6.574905e+00 1.670297e+01 -5.116238e-01 -1.772942e-01 1.671175e+01 > Total dipole moment: 23 6.550915e+00 -6.633894e-01 1.900853e-02 6.584446e+00 1.665077e+01 -1.686168e+00 4.831486e-02 1.673600e+01 > Total dipole moment: 24 6.723463e+00 -1.551314e-01 -3.307003e-02 6.725334e+00 1.708934e+01 -3.943048e-01 -8.405566e-02 1.709410e+01 > Total dipole moment: 25 6.426222e+00 7.131794e-01 -2.055790e-02 6.465708e+00 1.633383e+01 1.812722e+00 -5.225298e-02 1.643419e+01 > Total dipole moment: 26 6.552127e+00 -2.206742e-01 -7.976711e-02 6.556327e+00 1.665385e+01 -5.608981e-01 -2.027478e-01 1.666452e+01 > Total dipole moment: 27 6.651535e+00 -2.206958e-01 -4.626065e-02 6.655356e+00 1.690652e+01 -5.609528e-01 -1.175829e-01 1.691623e+01 > Total dipole moment: 28 6.678267e+00 -2.074208e-01 -3.269613e-02 6.681567e+00 1.697446e+01 -5.272112e-01 -8.310529e-02 1.698285e+01 > Total dipole moment: 29 6.719620e+00 -1.884605e-01 -3.497300e-02 6.722353e+00 1.707957e+01 -4.790189e-01 -8.889253e-02 1.708652e+01 > Total dipole moment: 30 6.728588e+00 -1.852066e-01 -3.267229e-02 6.731216e+00 1.710237e+01 -4.707483e-01 -8.304469e-02 1.710905e+01 > Total dipole moment: 31 5.759968e+00 -5.646460e-01 -1.554218e-01 5.789664e+00 1.464038e+01 -1.435187e+00 -3.950428e-01 1.471586e+01 > Total dipole moment: 32 6.111552e+00 -6.270883e-01 1.596865e-02 6.143660e+00 1.553402e+01 -1.593900e+00 4.058827e-02 1.561563e+01 > Total dipole moment: 33 5.930060e+00 7.583411e-01 -2.162728e-02 5.978391e+00 1.507271e+01 1.927511e+00 -5.497107e-02 1.519556e+01 > Total dipole moment: 34 5.377066e+00 -6.620954e-01 -1.699053e-01 5.420339e+00 1.366714e+01 -1.682879e+00 -4.318564e-01 1.377713e+01 > Total dipole moment: 35 5.378819e+00 -6.578120e-01 -1.747606e-01 5.421712e+00 1.367160e+01 -1.671992e+00 -4.441972e-01 1.378062e+01 > Total dipole moment: 36 5.793420e+00 -6.699918e-01 2.908188e-02 5.832105e+00 1.472541e+01 -1.702950e+00 7.391877e-02 1.482373e+01 > Total dipole moment: 37 5.796765e+00 -6.679550e-01 2.485177e-02 5.835175e+00 1.473391e+01 -1.697773e+00 6.316691e-02 1.483154e+01 > Total dipole moment: 38 5.634377e+00 8.501193e-01 -1.006569e-02 5.698158e+00 1.432116e+01 2.160788e+00 -2.558444e-02 1.448328e+01 > Total dipole moment: 39 5.637362e+00 8.554540e-01 -1.465171e-02 5.701917e+00 1.432875e+01 2.174348e+00 -3.724093e-02 1.449283e+01 > Total dipole moment: 40 6.075126e+00 -6.110106e-01 -1.600533e-01 6.107872e+00 1.544143e+01 -1.553034e+00 -4.068149e-01 1.552467e+01 > Total dipole moment: 41 6.407203e+00 -6.570176e-01 2.203494e-02 6.440839e+00 1.628549e+01 -1.669972e+00 5.600724e-02 1.637098e+01 > Total dipole moment: 42 6.263761e+00 7.400052e-01 -2.005918e-02 6.307354e+00 1.592090e+01 1.880906e+00 -5.098535e-02 1.603170e+01 > Total dipole moment: 43 7.436738e+00 -1.884914e-01 -3.333227e-02 7.439201e+00 1.890231e+01 -4.790974e-01 -8.472220e-02 1.890857e+01 > Total dipole moment: 44 7.469712e+00 -1.961639e-01 -3.079229e-02 7.472351e+00 1.898612e+01 -4.985991e-01 -7.826620e-02 1.899283e+01 > Total dipole moment: 45 7.469271e+00 -1.943159e-01 -3.162133e-02 7.471865e+00 1.898500e+01 -4.939017e-01 -8.037343e-02 1.899159e+01 > Total dipole moment: 46 5.334769e+00 -3.474087e-01 -1.266434e-01 5.347569e+00 1.355963e+01 -8.830249e-01 -3.218956e-01 1.359217e+01 > Total dipole moment: 47 5.727034e+00 -6.683875e-01 -1.738396e-01 5.768525e+00 1.455667e+01 -1.698872e+00 -4.418564e-01 1.466213e+01 > Total dipole moment: 48 6.142773e+00 -6.809322e-01 2.528273e-02 6.180450e+00 1.561337e+01 -1.730757e+00 6.426230e-02 1.570914e+01 > Total dipole moment: 49 5.985600e+00 8.390196e-01 -1.456636e-02 6.044135e+00 1.521388e+01 2.132576e+00 -3.702400e-02 1.536266e+01 < Electronic dipole moment: 0 -8.250217e-02 7.554803e-02 -1.892721e-02 1.134564e-01 -2.096996e-01 1.920240e-01 -4.810818e-02 2.883774e-01 < Electronic dipole moment: 1 -1.005298e-01 4.536896e-02 -3.269048e-02 1.150358e-01 -2.555212e-01 1.153164e-01 -8.309093e-02 2.923920e-01 < Electronic dipole moment: 2 -1.321771e-01 5.380184e-02 -5.425362e-02 1.526725e-01 -3.359608e-01 1.367507e-01 -1.378990e-01 3.880548e-01 < Electronic dipole moment: 3 -2.052041e-01 6.342581e-02 1.745307e-02 2.154905e-01 -5.215769e-01 1.612124e-01 4.436128e-02 5.477224e-01 < Electronic dipole moment: 4 1.393833e-01 2.042700e-01 -1.016348e-02 2.475020e-01 3.542772e-01 5.192026e-01 -2.583300e-02 6.290874e-01 < Electronic dipole moment: 5 6.211338e-02 1.722962e-01 -5.789669e-03 1.832418e-01 1.578765e-01 4.379334e-01 -1.471587e-02 4.657544e-01 < Electronic dipole moment: 6 -3.480526e-02 1.167330e-01 -9.953199e-03 1.222173e-01 -8.846615e-02 2.967057e-01 -2.529851e-02 3.106454e-01 < Electronic dipole moment: 7 -9.255961e-02 6.348009e-02 -1.722201e-02 1.135500e-01 -2.352631e-01 1.613503e-01 -4.377400e-02 2.886153e-01 < Electronic dipole moment: 8 -2.123091e-01 3.709901e-02 -3.426261e-02 2.182325e-01 -5.396359e-01 9.429630e-02 -8.708688e-02 5.546917e-01 < Electronic dipole moment: 9 1.078258e-02 1.203085e-01 3.701746e-02 1.263357e-01 2.740660e-02 3.057938e-01 9.408902e-02 3.211133e-01 < Electronic dipole moment: 10 -1.010566e-01 6.118689e-02 -1.276786e-02 1.188247e-01 -2.568604e-01 1.555216e-01 -3.245267e-02 3.020222e-01 < Electronic dipole moment: 11 -1.466969e-01 5.486553e-02 -3.407527e-02 1.602851e-01 -3.728664e-01 1.394543e-01 -8.661071e-02 4.074043e-01 < Electronic dipole moment: 12 -1.821323e-03 1.177964e-01 3.575043e-02 1.231154e-01 -4.629341e-03 2.994086e-01 9.086854e-02 3.129281e-01 < Electronic dipole moment: 13 4.238821e-02 1.042708e-01 -1.931671e-02 1.142029e-01 1.077401e-01 2.650301e-01 -4.909820e-02 2.902749e-01 < Electronic dipole moment: 14 7.423171e-02 1.747973e-01 -1.041278e-02 1.901916e-01 1.886782e-01 4.442905e-01 -2.646666e-02 4.834190e-01 < Electronic dipole moment: 15 1.401382e-01 1.446114e-01 -2.794839e-02 2.033035e-01 3.561959e-01 3.675657e-01 -7.103774e-02 5.167460e-01 < Electronic dipole moment: 16 -2.912880e-01 -3.756499e-03 -1.349356e-01 3.210459e-01 -7.403805e-01 -9.548071e-03 -3.429722e-01 8.160174e-01 < Electronic dipole moment: 17 -4.458482e-02 -7.105025e-02 6.649465e-02 1.070396e-01 -1.133233e-01 -1.805918e-01 1.690126e-01 2.720677e-01 < Electronic dipole moment: 18 8.706811e-02 1.756161e-01 -2.825055e-02 1.980404e-01 2.213051e-01 4.463718e-01 -7.180574e-02 5.033685e-01 < Electronic dipole moment: 19 9.272381e-02 9.224893e-02 -7.148340e-02 1.490552e-01 2.356805e-01 2.344735e-01 -1.816927e-01 3.788606e-01 < Electronic dipole moment: 20 -8.337160e-02 8.897748e-02 -4.758260e-02 1.308890e-01 -2.119095e-01 2.261582e-01 -1.209429e-01 3.326866e-01 < Electronic dipole moment: 21 -8.653738e-02 7.005998e-02 -1.685811e-02 1.126113e-01 -2.199561e-01 1.780748e-01 -4.284905e-02 2.862296e-01 < Electronic dipole moment: 22 -4.211406e-01 2.218423e-02 3.670865e-03 4.217405e-01 -1.070433e+00 5.638670e-02 9.330411e-03 1.071958e+00 < Electronic dipole moment: 23 -1.457495e-01 7.490623e-02 -1.089961e-02 1.642335e-01 -3.704583e-01 1.903927e-01 -2.770405e-02 4.174401e-01 < Electronic dipole moment: 24 -4.164014e-01 -6.401778e-04 -1.011786e-01 4.285180e-01 -1.058387e+00 -1.627170e-03 -2.571703e-01 1.089184e+00 < Electronic dipole moment: 25 -2.554221e-01 3.960436e-02 -1.409428e-01 2.944042e-01 -6.492183e-01 1.006643e-01 -3.582408e-01 7.483009e-01 < Electronic dipole moment: 26 -1.613039e-01 5.720648e-02 2.078068e-02 1.724046e-01 -4.099936e-01 1.454044e-01 5.281924e-02 4.382089e-01 < Electronic dipole moment: 27 -2.103792e-01 -1.403364e-02 2.969099e-02 2.129270e-01 -5.347307e-01 -3.566996e-02 7.546697e-02 5.412066e-01 < Electronic dipole moment: 28 -4.190568e-02 -5.511248e-03 4.821716e-02 6.411985e-02 -1.065136e-01 -1.400820e-02 1.225558e-01 1.629764e-01 < Electronic dipole moment: 29 2.632615e-02 1.761252e-01 -8.056041e-03 1.782639e-01 6.691442e-02 4.476656e-01 -2.047642e-02 4.531019e-01 < Electronic dipole moment: 30 -5.716753e-02 9.567180e-02 -3.684520e-02 1.173831e-01 -1.453054e-01 2.431735e-01 -9.365118e-02 2.983581e-01 < Electronic dipole moment: 31 -3.288037e-01 3.548000e-02 2.757962e-02 3.318604e-01 -8.357358e-01 9.018117e-02 7.010042e-02 8.435052e-01 < Electronic dipole moment: 32 -6.451860e-02 9.693610e-02 5.612988e-03 1.165794e-01 -1.639900e-01 2.463870e-01 1.426680e-02 2.963154e-01 < Electronic dipole moment: 33 5.691284e-02 1.021840e-01 -5.354193e-02 1.286366e-01 1.446580e-01 2.597260e-01 -1.360900e-01 3.269618e-01 < Electronic dipole moment: 34 -1.737115e-01 1.016753e-01 -3.370222e-02 2.040818e-01 -4.415306e-01 2.584329e-01 -8.566251e-02 5.187243e-01 < Electronic dipole moment: 35 -5.957916e-02 1.008078e-01 -4.579888e-02 1.257356e-01 -1.514351e-01 2.562280e-01 -1.164092e-01 3.195880e-01 < Electronic dipole moment: 36 -2.637577e-01 1.049935e-03 -1.033489e-01 2.832847e-01 -6.704053e-01 2.668670e-03 -2.626867e-01 7.200380e-01 < Electronic dipole moment: 37 -2.188461e-01 3.614685e-02 -3.186797e-02 2.240888e-01 -5.562514e-01 9.187613e-02 -8.100031e-02 5.695770e-01 < Electronic dipole moment: 38 3.823373e-02 -5.312982e-02 1.061719e-01 1.247279e-01 9.718046e-02 -1.350426e-01 2.698620e-01 3.170269e-01 < Electronic dipole moment: 39 1.324934e-01 1.988002e-01 1.260023e-02 2.392380e-01 3.367647e-01 5.052999e-01 3.202659e-02 6.080824e-01 < Electronic dipole moment: 40 1.185981e-01 8.737503e-02 -2.849152e-02 1.500389e-01 3.014464e-01 2.220852e-01 -7.241824e-02 3.813610e-01 < Electronic dipole moment: 41 2.127193e-02 7.886293e-02 -8.467090e-04 8.168583e-02 5.406786e-02 2.004496e-01 -2.152120e-03 2.076247e-01 < Electronic dipole moment: 42 -2.790995e-02 1.085805e-01 -1.656626e-02 1.133276e-01 -7.094003e-02 2.759843e-01 -4.210723e-02 2.880500e-01 < Electronic dipole moment: 43 -3.525175e-01 2.978710e-02 -6.606829e-03 3.538355e-01 -8.960104e-01 7.571128e-02 -1.679289e-02 8.993602e-01 < Electronic dipole moment: 44 -5.010689e-01 -3.351785e-02 -1.656641e-01 5.288082e-01 -1.273590e+00 -8.519390e-02 -4.210762e-01 1.344097e+00 < Electronic dipole moment: 45 -1.517581e-01 -4.876749e-02 7.455896e-02 1.759768e-01 -3.857308e-01 -1.239546e-01 1.895100e-01 4.472885e-01 < Electronic dipole moment: 46 -9.923129e-02 1.427512e-01 -1.176765e-02 1.742505e-01 -2.522208e-01 3.628374e-01 -2.991040e-02 4.429006e-01 < Electronic dipole moment: 47 -2.993984e-01 4.245271e-02 -2.067937e-03 3.024002e-01 -7.609949e-01 1.079040e-01 -5.256172e-03 7.686248e-01 < Electronic dipole moment: 48 -1.733942e-02 6.465103e-02 -7.788089e-02 1.026930e-01 -4.407243e-02 1.643266e-01 -1.979535e-01 2.610195e-01 < Electronic dipole moment: 49 -2.337750e-01 8.569886e-02 -4.756004e-02 2.534897e-01 -5.941970e-01 2.178248e-01 -1.208856e-01 6.443066e-01 > Electronic dipole moment: 0 6.790892e+00 -1.620867e-01 -2.429472e-03 6.792827e+00 1.726073e+01 -4.119833e-01 -6.175103e-03 1.726565e+01 > Electronic dipole moment: 1 6.790893e+00 -1.620867e-01 -2.429469e-03 6.792827e+00 1.726073e+01 -4.119833e-01 -6.175096e-03 1.726565e+01 > Electronic dipole moment: 2 6.799632e+00 -1.622945e-01 -2.398492e-03 6.801569e+00 1.728294e+01 -4.125115e-01 -6.096359e-03 1.728787e+01 > Electronic dipole moment: 3 6.792504e+00 -1.621357e-01 -2.426099e-03 6.794439e+00 1.726483e+01 -4.121079e-01 -6.166531e-03 1.726974e+01 > Electronic dipole moment: 4 7.916469e+00 -1.889589e-01 1.510810e-03 7.918724e+00 2.012166e+01 -4.802858e-01 3.840098e-03 2.012739e+01 > Electronic dipole moment: 5 7.951725e+00 -2.040677e-01 -6.403434e-04 7.954343e+00 2.021127e+01 -5.186884e-01 -1.627591e-03 2.021793e+01 > Electronic dipole moment: 6 7.941791e+00 -2.024389e-01 -1.434713e-03 7.944371e+00 2.018602e+01 -5.145484e-01 -3.646678e-03 2.019258e+01 > Electronic dipole moment: 7 6.797765e+00 -1.624567e-01 -2.479570e-03 6.799707e+00 1.727820e+01 -4.129239e-01 -6.302439e-03 1.728313e+01 > Electronic dipole moment: 8 6.801455e+00 -1.624485e-01 -2.466949e-03 6.803395e+00 1.728758e+01 -4.129030e-01 -6.270360e-03 1.729251e+01 > Electronic dipole moment: 9 6.787107e+00 -1.649840e-01 -3.367889e-03 6.789113e+00 1.725111e+01 -4.193477e-01 -8.560322e-03 1.725621e+01 > Electronic dipole moment: 10 6.794673e+00 -1.622188e-01 -2.424546e-03 6.796609e+00 1.727034e+01 -4.123191e-01 -6.162582e-03 1.727526e+01 > Electronic dipole moment: 11 6.794315e+00 -1.621679e-01 -2.426880e-03 6.796250e+00 1.726943e+01 -4.121897e-01 -6.168515e-03 1.727435e+01 > Electronic dipole moment: 12 6.751468e+00 -1.721395e-01 -5.909243e-03 6.753664e+00 1.716052e+01 -4.375350e-01 -1.501980e-02 1.716611e+01 > Electronic dipole moment: 13 6.684603e+00 -5.673978e-01 -1.222719e-01 6.709755e+00 1.699057e+01 -1.442182e+00 -3.107843e-01 1.705450e+01 > Electronic dipole moment: 14 6.790909e+00 -1.627305e-01 -2.583010e-03 6.792859e+00 1.726077e+01 -4.136198e-01 -6.565357e-03 1.726573e+01 > Electronic dipole moment: 15 6.792441e+00 -1.678144e-01 -4.697247e-03 6.794516e+00 1.726467e+01 -4.265417e-01 -1.193921e-02 1.726994e+01 > Electronic dipole moment: 16 6.790235e+00 -1.295829e-01 -3.545070e-03 6.791472e+00 1.725906e+01 -3.293668e-01 -9.010670e-03 1.726220e+01 > Electronic dipole moment: 17 6.794757e+00 -1.709597e-01 -1.568971e-03 6.796907e+00 1.727055e+01 -4.345364e-01 -3.987926e-03 1.727602e+01 > Electronic dipole moment: 18 6.664055e+00 6.980674e-02 -3.188616e-02 6.664497e+00 1.693834e+01 1.774311e-01 -8.104654e-02 1.693947e+01 > Electronic dipole moment: 19 6.816277e+00 -2.155516e-01 3.079064e-03 6.819685e+00 1.732525e+01 -5.478777e-01 7.826203e-03 1.733391e+01 > Electronic dipole moment: 20 6.788573e+00 -1.693127e-01 -2.905148e-03 6.790685e+00 1.725483e+01 -4.303500e-01 -7.384151e-03 1.726020e+01 > Electronic dipole moment: 21 6.896469e+00 -4.829625e-01 2.937091e-02 6.913422e+00 1.752908e+01 -1.227569e+00 7.465342e-02 1.757217e+01 > Electronic dipole moment: 22 6.626489e+00 -1.821222e-01 -3.940123e-02 6.629108e+00 1.684286e+01 -4.629086e-01 -1.001480e-01 1.684952e+01 > Electronic dipole moment: 23 6.605951e+00 -6.442234e-01 4.936020e-02 6.637473e+00 1.679066e+01 -1.637453e+00 1.254611e-01 1.687078e+01 > Electronic dipole moment: 24 6.778499e+00 -1.359654e-01 -2.718364e-03 6.779863e+00 1.722923e+01 -3.455896e-01 -6.909393e-03 1.723270e+01 > Electronic dipole moment: 25 6.481258e+00 7.323454e-01 9.793769e-03 6.522510e+00 1.647372e+01 1.861437e+00 2.489328e-02 1.657857e+01 > Electronic dipole moment: 26 6.607162e+00 -2.015082e-01 -4.941544e-02 6.610419e+00 1.679374e+01 -5.121829e-01 -1.256015e-01 1.680201e+01 > Electronic dipole moment: 27 6.706570e+00 -2.015298e-01 -1.590898e-02 6.709616e+00 1.704640e+01 -5.122376e-01 -4.043659e-02 1.705415e+01 > Electronic dipole moment: 28 6.733303e+00 -1.882548e-01 -2.344461e-03 6.735934e+00 1.711435e+01 -4.784960e-01 -5.959028e-03 1.712104e+01 > Electronic dipole moment: 29 6.774656e+00 -1.692944e-01 -4.621335e-03 6.776772e+00 1.721946e+01 -4.303037e-01 -1.174626e-02 1.722484e+01 > Electronic dipole moment: 30 6.783624e+00 -1.660406e-01 -2.320619e-03 6.785656e+00 1.724226e+01 -4.220331e-01 -5.898427e-03 1.724742e+01 > Electronic dipole moment: 31 5.815004e+00 -5.454800e-01 -1.250701e-01 5.841871e+00 1.478027e+01 -1.386472e+00 -3.178965e-01 1.484856e+01 > Electronic dipole moment: 32 6.166588e+00 -6.079222e-01 4.632032e-02 6.196654e+00 1.567391e+01 -1.545185e+00 1.177345e-01 1.575033e+01 > Electronic dipole moment: 33 5.985096e+00 7.775072e-01 8.724392e-03 6.035393e+00 1.521260e+01 1.976227e+00 2.217520e-02 1.534044e+01 > Electronic dipole moment: 34 5.432101e+00 -6.429294e-01 -1.395537e-01 5.471797e+00 1.380703e+01 -1.634164e+00 -3.547101e-01 1.390792e+01 > Electronic dipole moment: 35 5.433855e+00 -6.386460e-01 -1.444089e-01 5.473162e+00 1.381149e+01 -1.623276e+00 -3.670510e-01 1.391139e+01 > Electronic dipole moment: 36 5.848456e+00 -6.508258e-01 5.943355e-02 5.884857e+00 1.486529e+01 -1.654234e+00 1.510650e-01 1.495782e+01 > Electronic dipole moment: 37 5.851801e+00 -6.487890e-01 5.520344e-02 5.887916e+00 1.487380e+01 -1.649057e+00 1.403132e-01 1.496559e+01 > Electronic dipole moment: 38 5.689413e+00 8.692853e-01 2.028598e-02 5.755474e+00 1.446105e+01 2.209503e+00 5.156182e-02 1.462896e+01 > Electronic dipole moment: 39 5.692397e+00 8.746200e-01 1.569996e-02 5.759218e+00 1.446863e+01 2.223063e+00 3.990534e-02 1.463848e+01 > Electronic dipole moment: 40 6.130162e+00 -5.918446e-01 -1.297016e-01 6.160031e+00 1.558132e+01 -1.504319e+00 -3.296687e-01 1.565724e+01 > Electronic dipole moment: 41 6.462239e+00 -6.378515e-01 5.238661e-02 6.493853e+00 1.642538e+01 -1.621257e+00 1.331535e-01 1.650573e+01 > Electronic dipole moment: 42 6.318797e+00 7.591713e-01 1.029249e-02 6.364247e+00 1.606078e+01 1.929621e+00 2.616092e-02 1.617631e+01 > Electronic dipole moment: 43 7.491774e+00 -1.693254e-01 -2.980604e-03 7.493688e+00 1.904219e+01 -4.303822e-01 -7.575940e-03 1.904706e+01 > Electronic dipole moment: 44 7.524748e+00 -1.769979e-01 -4.406155e-04 7.526829e+00 1.912601e+01 -4.498839e-01 -1.119933e-03 1.913130e+01 > Electronic dipole moment: 45 7.524307e+00 -1.751498e-01 -1.269663e-03 7.526345e+00 1.912488e+01 -4.451865e-01 -3.227163e-03 1.913007e+01 > Electronic dipole moment: 46 5.389805e+00 -3.282426e-01 -9.629176e-02 5.400650e+00 1.369952e+01 -8.343097e-01 -2.447493e-01 1.372708e+01 > Electronic dipole moment: 47 5.782070e+00 -6.492215e-01 -1.434880e-01 5.820172e+00 1.469656e+01 -1.650157e+00 -3.647101e-01 1.479341e+01 > Electronic dipole moment: 48 6.197809e+00 -6.617661e-01 5.563440e-02 6.233286e+00 1.575326e+01 -1.682042e+00 1.414086e-01 1.584344e+01 > Electronic dipole moment: 49 6.040635e+00 8.581856e-01 1.578531e-02 6.101312e+00 1.535377e+01 2.181291e+00 4.012226e-02 1.550799e+01 < Transition dipole moment: 0 -> 1 -1.268436e-01 -1.770703e-01 -2.089537e-01 3.018358e-01 -3.224043e-01 -4.500678e-01 -5.311075e-01 7.671902e-01 < Transition dipole moment: 0 -> 2 1.418314e-01 2.858833e-01 1.255484e+00 1.295409e+00 3.604995e-01 7.266429e-01 3.191123e+00 3.292603e+00 < Transition dipole moment: 0 -> 3 1.616426e-01 1.308734e+00 -2.028941e-01 1.334196e+00 4.108545e-01 3.326470e+00 -5.157055e-01 3.391188e+00 < Transition dipole moment: 0 -> 4 5.694020e-04 -8.636656e-02 4.444237e-01 4.527383e-01 1.447276e-03 -2.195219e-01 1.129613e+00 1.150746e+00 < Transition dipole moment: 0 -> 5 -7.586120e-02 3.741484e-03 -2.119996e-01 2.251949e-01 -1.928200e-01 9.509905e-03 -5.388493e-01 5.723884e-01 < Transition dipole moment: 0 -> 6 1.681614e-02 -4.954648e-02 4.770524e-02 7.080555e-02 4.274236e-02 -1.259346e-01 1.212547e-01 1.799698e-01 < Transition dipole moment: 0 -> 7 -5.399124e-02 6.274193e-03 1.396042e-01 1.498124e-01 -1.372321e-01 1.594741e-02 3.548386e-01 3.807852e-01 < Transition dipole moment: 0 -> 8 1.519573e+00 -2.937438e-01 -1.756177e-01 1.557636e+00 3.862370e+00 -7.466224e-01 -4.463758e-01 3.959115e+00 < Transition dipole moment: 0 -> 9 -2.261422e-01 -1.392726e-01 -6.660269e-01 7.170279e-01 -5.747963e-01 -3.539958e-01 -1.692872e+00 1.822503e+00 < Transition dipole moment: 0 -> 10 -6.297624e-02 -2.706106e-01 1.031623e-02 2.780333e-01 -1.600697e-01 -6.878237e-01 2.622123e-02 7.066904e-01 < Transition dipole moment: 0 -> 11 1.501987e-01 5.495539e-01 -1.737381e-01 5.956123e-01 3.817671e-01 1.396827e+00 -4.415982e-01 1.513896e+00 < Transition dipole moment: 0 -> 12 -7.442487e-02 -6.847129e-02 -1.999836e-01 2.241001e-01 -1.891692e-01 -1.740367e-01 -5.083078e-01 5.696056e-01 < Transition dipole moment: 0 -> 13 -2.679114e-02 2.889520e-02 -1.152526e-01 1.218026e-01 -6.809630e-02 7.344429e-02 -2.929430e-01 3.095913e-01 < Transition dipole moment: 0 -> 14 1.016754e-02 9.399379e-03 4.673197e-03 1.461389e-02 2.584330e-02 2.389084e-02 1.187809e-02 3.714482e-02 < Transition dipole moment: 0 -> 15 -2.293436e-03 -2.255162e-03 1.234669e-02 1.275878e-02 -5.829333e-03 -5.732052e-03 3.138216e-02 3.242958e-02 < Transition dipole moment: 0 -> 16 6.706770e-02 -1.896358e-01 -5.639384e-01 5.987373e-01 1.704691e-01 -4.820061e-01 -1.433389e+00 1.521839e+00 < Transition dipole moment: 0 -> 17 -1.683567e-03 -6.323429e-01 1.926636e-01 6.610443e-01 -4.279200e-03 -1.607256e+00 4.897021e-01 1.680207e+00 < Transition dipole moment: 0 -> 18 2.456511e-02 1.119185e-01 9.636945e-02 1.497207e-01 6.243829e-02 2.844686e-01 2.449468e-01 3.805520e-01 < Transition dipole moment: 0 -> 19 8.590908e-02 7.616313e-02 -8.569673e-02 1.432659e-01 2.183592e-01 1.935874e-01 -2.178194e-01 3.641457e-01 < Transition dipole moment: 0 -> 20 -5.362966e-02 1.766733e-02 1.929644e-02 5.967099e-02 -1.363130e-01 4.490587e-02 4.904667e-02 1.516686e-01 < Transition dipole moment: 0 -> 21 3.926749e-01 7.608831e-02 8.989702e-02 4.099567e-01 9.980803e-01 1.933972e-01 2.284955e-01 1.042006e+00 < Transition dipole moment: 0 -> 22 -2.468667e-02 7.856932e-04 -1.249116e-02 2.767811e-02 -6.274726e-02 1.997033e-03 -3.174937e-02 7.035076e-02 < Transition dipole moment: 0 -> 23 -2.025652e-02 -1.148744e-02 -6.234495e-04 2.329542e-02 -5.148696e-02 -2.919816e-02 -1.584651e-03 5.921107e-02 < Transition dipole moment: 0 -> 24 -1.085194e-02 1.998189e-02 -5.380241e-02 5.841010e-02 -2.758289e-02 5.078891e-02 -1.367521e-01 1.484637e-01 < Transition dipole moment: 0 -> 25 -9.800688e-04 7.193696e-02 1.917226e-01 2.047765e-01 -2.491087e-03 1.828455e-01 4.873102e-01 5.204901e-01 < Transition dipole moment: 0 -> 26 1.533200e-02 -5.545850e-03 -1.174077e-01 1.185344e-01 3.897006e-02 -1.409615e-02 -2.984207e-01 3.012844e-01 < Transition dipole moment: 0 -> 27 -5.513432e-02 3.421325e-01 6.379719e-01 7.260183e-01 -1.401375e-01 8.696142e-01 1.621563e+00 1.845355e+00 < Transition dipole moment: 0 -> 28 -2.750107e-02 -5.509685e-02 2.190575e-01 2.275482e-01 -6.990075e-02 -1.400423e-01 5.567888e-01 5.783699e-01 < Transition dipole moment: 0 -> 29 -4.242735e-02 5.399895e-01 -2.510797e-01 5.970174e-01 -1.078396e-01 1.372517e+00 -6.381810e-01 1.517467e+00 < Transition dipole moment: 0 -> 30 1.386473e-01 1.509831e-01 1.691427e-01 2.657597e-01 3.524063e-01 3.837609e-01 4.299178e-01 6.754939e-01 < Transition dipole moment: 0 -> 31 4.937874e-02 5.248901e-02 1.420723e-01 1.593044e-01 1.255083e-01 1.334138e-01 3.611119e-01 4.049115e-01 < Transition dipole moment: 0 -> 32 6.578359e-03 -2.845433e-02 -7.762794e-02 8.293986e-02 1.672053e-02 -7.232370e-02 -1.973106e-01 2.108121e-01 < Transition dipole moment: 0 -> 33 -1.557419e-02 -2.881604e-01 1.314593e-01 3.171127e-01 -3.958564e-02 -7.324307e-01 3.341362e-01 8.060203e-01 < Transition dipole moment: 0 -> 34 2.224522e-02 3.195415e-01 -1.567640e-01 3.566182e-01 5.654171e-02 8.121936e-01 -3.984545e-01 9.064334e-01 < Transition dipole moment: 0 -> 35 -2.290343e-02 -1.075452e-01 -2.342177e-01 2.587440e-01 -5.821471e-02 -2.733527e-01 -5.953221e-01 6.576618e-01 < Transition dipole moment: 0 -> 36 -1.477015e-01 -6.216851e-03 1.281556e-04 1.478324e-01 -3.754199e-01 -1.580166e-02 3.257392e-04 3.757524e-01 < Transition dipole moment: 0 -> 37 3.638932e-02 3.620231e-03 7.957834e-03 3.742480e-02 9.249244e-02 9.201712e-03 2.022680e-02 9.512437e-02 < Transition dipole moment: 0 -> 38 1.317215e-01 1.067337e-02 -4.876611e-03 1.322432e-01 3.348029e-01 2.712901e-02 -1.239511e-02 3.361288e-01 < Transition dipole moment: 0 -> 39 1.039723e+00 -3.120096e-02 -2.153398e-02 1.040414e+00 2.642712e+00 -7.930496e-02 -5.473394e-02 2.644468e+00 < Transition dipole moment: 0 -> 40 1.423528e-01 1.158076e-03 9.226948e-03 1.426562e-01 3.618248e-01 2.943537e-03 2.345257e-02 3.625960e-01 < Transition dipole moment: 0 -> 41 1.555768e-01 -1.406144e-02 -3.321678e-03 1.562463e-01 3.954369e-01 -3.574062e-02 -8.442864e-03 3.971386e-01 < Transition dipole moment: 0 -> 42 5.786989e-03 1.159636e-03 -2.279322e-05 5.902077e-03 1.470906e-02 2.947500e-03 -5.793459e-05 1.500159e-02 < Transition dipole moment: 0 -> 43 1.037180e+00 -1.106833e-02 1.089173e-02 1.037296e+00 2.636249e+00 -2.813290e-02 2.768403e-02 2.636545e+00 < Transition dipole moment: 0 -> 44 -1.727292e-01 -1.000248e-01 -2.279591e-01 3.029945e-01 -4.390340e-01 -2.542377e-01 -5.794143e-01 7.701354e-01 < Transition dipole moment: 0 -> 45 -1.020672e-01 -1.979529e-01 8.377344e-02 2.379518e-01 -2.594290e-01 -5.031463e-01 2.129309e-01 6.048133e-01 < Transition dipole moment: 0 -> 46 6.643608e-02 1.287077e-03 7.756392e-03 6.689971e-02 1.688637e-01 3.271424e-03 1.971479e-02 1.700421e-01 < Transition dipole moment: 0 -> 47 -7.724708e-01 4.128707e-02 3.237701e-02 7.742506e-01 -1.963425e+00 1.049413e-01 8.229416e-02 1.967949e+00 < Transition dipole moment: 0 -> 48 7.824131e-02 -2.259016e-03 -2.423580e-02 8.194010e-02 1.988696e-01 -5.741848e-03 -6.160127e-02 2.082710e-01 < Transition dipole moment: 0 -> 49 -4.286098e-02 3.045249e-02 5.415262e-04 5.258052e-02 -1.089418e-01 7.740252e-02 1.376423e-03 1.336464e-01 > Transition dipole moment: 0 -> 1 -8.933939e-04 2.646535e-05 6.083995e-06 8.938065e-04 -2.270781e-03 6.726822e-05 1.546398e-05 2.271830e-03 > Transition dipole moment: 0 -> 2 -9.499108e-02 2.415396e-03 9.027258e-04 9.502607e-02 -2.414433e-01 6.139326e-03 2.294501e-03 2.415322e-01 > Transition dipole moment: 0 -> 3 -2.489877e-02 1.043487e-04 -3.968929e-03 2.521333e-02 -6.328638e-02 2.652280e-04 -1.008801e-02 6.408592e-02 > Transition dipole moment: 0 -> 4 -1.082199e+00 3.078480e-02 -7.121246e-04 1.082637e+00 -2.750675e+00 7.824718e-02 -1.810041e-03 2.751789e+00 > Transition dipole moment: 0 -> 5 1.259997e-01 -1.564217e-01 5.396282e-02 2.079800e-01 3.202594e-01 -3.975843e-01 1.371598e-01 5.286324e-01 > Transition dipole moment: 0 -> 6 8.431765e-02 -6.636196e-02 -1.444505e-01 1.799426e-01 2.143141e-01 -1.686753e-01 -3.671567e-01 4.573685e-01 > Transition dipole moment: 0 -> 7 -8.860663e-02 1.478271e-03 4.948610e-03 8.875702e-02 -2.252156e-01 3.757391e-03 1.257812e-02 2.255979e-01 > Transition dipole moment: 0 -> 8 -8.045472e-02 -7.939107e-04 -3.606858e-03 8.053944e-02 -2.044955e-01 -2.017920e-03 -9.167721e-03 2.047109e-01 > Transition dipole moment: 0 -> 9 2.040150e-02 -3.987741e-03 -3.704945e-04 2.079088e-02 5.185545e-02 -1.013583e-02 -9.417034e-04 5.284515e-02 > Transition dipole moment: 0 -> 10 2.591772e-03 -6.878429e-03 4.231950e-03 8.481714e-03 6.587628e-03 -1.748323e-02 1.075655e-02 2.155837e-02 > Transition dipole moment: 0 -> 11 5.963819e-04 -2.181975e-03 -8.052876e-03 8.364538e-03 1.515852e-03 -5.546028e-03 -2.046837e-02 2.126054e-02 > Transition dipole moment: 0 -> 12 -6.537278e-03 -6.612355e-03 -5.138085e-02 5.221543e-02 -1.661611e-02 -1.680693e-02 -1.305971e-01 1.327184e-01 > Transition dipole moment: 0 -> 13 1.360276e-01 6.592838e-01 -7.327165e-02 6.771465e-01 3.457477e-01 1.675733e+00 -1.862380e-01 1.721135e+00 > Transition dipole moment: 0 -> 14 1.044000e-02 2.101772e-02 -8.070599e-03 2.481678e-02 2.653585e-02 5.342173e-02 -2.051342e-02 6.307799e-02 > Transition dipole moment: 0 -> 15 -7.808292e-03 1.091204e-01 -9.068622e-03 1.097747e-01 -1.984670e-02 2.773565e-01 -2.305014e-02 2.790194e-01 > Transition dipole moment: 0 -> 16 8.038164e-02 -9.877389e-02 5.190742e-02 1.375204e-01 2.043098e-01 -2.510582e-01 1.319355e-01 3.495421e-01 > Transition dipole moment: 0 -> 17 -1.224867e-02 -7.393943e-03 3.720327e-02 3.985955e-02 -3.113303e-02 -1.879353e-02 9.456130e-02 1.013129e-01 > Transition dipole moment: 0 -> 18 -1.799598e-01 2.511207e-01 -5.568836e-02 3.139241e-01 -4.574124e-01 6.382852e-01 -1.415457e-01 7.979156e-01 > Transition dipole moment: 0 -> 19 -9.481850e-03 -1.469426e-02 7.908282e-02 8.099333e-02 -2.410046e-02 -3.734910e-02 2.010085e-01 2.058645e-01 > Transition dipole moment: 0 -> 20 -1.331416e-02 -2.730468e-02 2.873215e-02 4.181326e-02 -3.384123e-02 -6.940158e-02 7.302986e-02 1.062787e-01 > Transition dipole moment: 0 -> 21 -9.944088e-02 8.717608e-02 2.334072e-01 2.682668e-01 -2.527536e-01 2.215795e-01 5.932620e-01 6.818663e-01 > Transition dipole moment: 0 -> 22 4.455410e-01 -8.360079e-02 1.387605e-02 4.535288e-01 1.132452e+00 -2.124920e-01 3.526942e-02 1.152756e+00 > Transition dipole moment: 0 -> 23 -1.202977e-01 1.807330e-02 1.380156e-01 1.839741e-01 -3.057663e-01 4.593775e-02 3.508007e-01 4.676157e-01 > Transition dipole moment: 0 -> 24 1.541745e-03 -9.582628e-03 2.343860e-02 2.536872e-02 3.918727e-03 -2.435662e-02 5.957500e-02 6.448086e-02 > Transition dipole moment: 0 -> 25 3.776928e-02 -5.870308e-02 -9.462724e-03 7.044227e-02 9.599994e-02 -1.492084e-01 -2.405185e-02 1.790464e-01 > Transition dipole moment: 0 -> 26 3.422074e-01 -8.929539e-02 -2.186006e-02 3.543408e-01 8.698045e-01 -2.269663e-01 -5.556275e-02 9.006447e-01 > Transition dipole moment: 0 -> 27 4.943296e-02 1.829060e-02 3.482362e-03 5.282320e-02 1.256461e-01 4.649007e-02 8.851283e-03 1.342632e-01 > Transition dipole moment: 0 -> 28 1.314321e-02 -4.549752e-03 -8.394056e-02 8.508503e-02 3.340672e-02 -1.156432e-02 -2.133557e-01 2.162646e-01 > Transition dipole moment: 0 -> 29 3.628095e-02 4.293193e-03 -6.396088e-03 3.708974e-02 9.221698e-02 1.091221e-02 -1.625724e-02 9.427272e-02 > Transition dipole moment: 0 -> 30 4.450632e-04 -5.846185e-03 -2.240730e-02 2.316167e-02 1.131238e-03 -1.485952e-02 -5.695369e-02 5.887112e-02 > Transition dipole moment: 0 -> 31 3.479032e-01 5.058016e-04 4.694051e-03 3.479352e-01 8.842818e-01 1.285620e-03 1.193109e-02 8.843632e-01 > Transition dipole moment: 0 -> 32 -2.848046e-02 -1.118530e-04 8.222990e-02 8.702244e-02 -7.239011e-02 -2.843020e-04 2.090076e-01 2.211890e-01 > Transition dipole moment: 0 -> 33 9.199456e-02 -6.252954e-02 -6.176497e-03 1.114051e-01 2.338269e-01 -1.589343e-01 -1.569909e-02 2.831635e-01 > Transition dipole moment: 0 -> 34 1.380154e-02 3.524768e-03 1.219375e-01 1.227667e-01 3.508001e-02 8.959068e-03 3.099342e-01 3.120418e-01 > Transition dipole moment: 0 -> 35 2.686995e-02 3.760711e-02 5.533194e-03 4.655003e-02 6.829661e-02 9.558776e-02 1.406398e-02 1.183184e-01 > Transition dipole moment: 0 -> 36 7.229071e-02 2.997446e-02 -3.681706e-03 7.834520e-02 1.837447e-01 7.618750e-02 -9.357965e-03 1.991337e-01 > Transition dipole moment: 0 -> 37 -1.247467e-03 -3.381782e-03 1.618800e-02 1.658445e-02 -3.170746e-03 -8.595634e-03 4.114581e-02 4.215348e-02 > Transition dipole moment: 0 -> 38 5.961586e-03 -7.565217e-04 1.838067e-03 6.284212e-03 1.515284e-02 -1.922887e-03 4.671901e-03 1.597288e-02 > Transition dipole moment: 0 -> 39 -2.949387e-02 1.810252e-02 6.764123e-04 3.461282e-02 -7.496595e-02 4.601203e-02 1.719269e-03 8.797703e-02 > Transition dipole moment: 0 -> 40 -6.494530e-01 -6.009731e-02 6.097488e-03 6.522561e-01 -1.650745e+00 -1.527522e-01 1.549827e-02 1.657870e+00 > Transition dipole moment: 0 -> 41 7.985362e-02 7.585640e-04 -1.869411e-01 2.032834e-01 2.029677e-01 1.928078e-03 -4.751569e-01 5.166950e-01 > Transition dipole moment: 0 -> 42 -2.873652e-01 2.797611e-01 -5.523356e-04 4.010553e-01 -7.304097e-01 7.110819e-01 -1.403897e-03 1.019381e+00 > Transition dipole moment: 0 -> 43 3.922869e-01 -2.682148e-02 -1.135427e-02 3.933666e-01 9.970940e-01 -6.817341e-02 -2.885969e-02 9.998384e-01 > Transition dipole moment: 0 -> 44 -9.031122e-03 1.236228e-01 -8.776226e-02 1.518762e-01 -2.295483e-02 3.142180e-01 -2.230695e-01 3.860309e-01 > Transition dipole moment: 0 -> 45 -1.254857e-02 8.351016e-02 1.313583e-01 1.561615e-01 -3.189530e-02 2.122617e-01 3.338797e-01 3.969231e-01 > Transition dipole moment: 0 -> 46 2.535212e-02 4.278375e-02 5.042561e-01 5.067024e-01 6.443867e-02 1.087455e-01 1.281691e+00 1.287909e+00 > Transition dipole moment: 0 -> 47 -4.300534e-01 -4.881626e-02 -1.638321e-03 4.328182e-01 -1.093087e+00 -1.240786e-01 -4.164198e-03 1.100114e+00 > Transition dipole moment: 0 -> 48 4.533946e-02 1.146347e-03 -1.418609e-01 1.489345e-01 1.152414e-01 2.913723e-03 -3.605744e-01 3.785538e-01 > Transition dipole moment: 0 -> 49 -1.462255e-01 2.061792e-01 -5.719417e-03 2.528328e-01 -3.716681e-01 5.240553e-01 -1.453731e-02 6.426371e-01 < Core repulsion: 2.189056e+01 5.956771e+02 > Core repulsion: 2.187415e+01 5.952307e+02 < (inc. core rep.): -1.185551e+01 -3.226074e+02 > (inc. core rep.): 3.870692e+00 1.053277e+02 < Atom coordinates: 0 C 1.220527e-03 4.081728e-02 -2.928698e-03 6.458752e-04 2.159958e-02 -1.549800e-03 < Atom coordinates: 1 C 2.824093e+00 -2.532313e-02 8.507548e-04 1.494446e+00 -1.340042e-02 4.502001e-04 < Atom coordinates: 2 H -6.601836e-01 1.970417e+00 -1.038971e-03 -3.493541e-01 1.042700e+00 -5.497999e-04 < Atom coordinates: 3 H -6.943877e-01 -9.805797e-01 -1.741477e+00 -3.674541e-01 -5.189004e-01 -9.215498e-01 < Atom coordinates: 4 H -6.979782e-01 -9.811466e-01 1.700848e+00 -3.693541e-01 -5.192004e-01 9.000502e-01 < Atom coordinates: 5 H 3.497284e+00 8.987406e-01 -1.669540e+00 1.850683e+00 4.755930e-01 -8.834823e-01 < Atom coordinates: 6 H 3.426518e+00 9.899775e-01 1.768651e+00 1.813235e+00 5.238735e-01 9.359300e-01 < Atom coordinates: 7 H 3.516111e+00 -1.962481e+00 -2.928698e-03 1.860646e+00 -1.038500e+00 -1.549800e-03 > Atom coordinates: 0 C 1.726483e-03 3.828884e-02 1.023135e-03 9.136155e-04 2.026158e-02 5.414196e-04 > Atom coordinates: 1 C 2.824599e+00 -2.785157e-02 4.802587e-03 1.494714e+00 -1.473842e-02 2.541420e-03 > Atom coordinates: 2 H -6.596777e-01 1.967888e+00 2.912861e-03 -3.490864e-01 1.041362e+00 1.541420e-03 > Atom coordinates: 3 H -6.938817e-01 -9.831081e-01 -1.737525e+00 -3.671864e-01 -5.202384e-01 -9.194586e-01 > Atom coordinates: 4 H -7.160905e-01 -9.951642e-01 1.622340e+00 -3.789388e-01 -5.266182e-01 8.585053e-01 > Atom coordinates: 5 H 3.501310e+00 9.831519e-01 -1.701053e+00 1.852814e+00 5.202616e-01 -9.001586e-01 > Atom coordinates: 6 H 3.427024e+00 9.874491e-01 1.772603e+00 1.813503e+00 5.225355e-01 9.380212e-01 > Atom coordinates: 7 H 3.516617e+00 -1.965010e+00 1.023135e-03 1.860914e+00 -1.039838e+00 5.414196e-04 < Energy of MO: 0 occ -1.264435e+00 -3.440730e+01 < Energy of MO: 1 occ -8.250172e-01 -2.245004e+01 < Energy of MO: 2 occ -5.657434e-01 -1.539478e+01 < Energy of MO: 3 occ -5.625170e-01 -1.530699e+01 < Energy of MO: 4 occ -4.987124e-01 -1.357076e+01 < Energy of MO: 5 occ -4.406816e-01 -1.199165e+01 < Energy of MO: 6 occ -4.360333e-01 -1.186517e+01 < Energy of MO: 7 unocc 1.408917e-01 3.833890e+00 < Energy of MO: 8 unocc 1.455217e-01 3.959878e+00 < Energy of MO: 9 unocc 1.497083e-01 4.073804e+00 < Energy of MO: 10 unocc 1.548388e-01 4.213413e+00 < Energy of MO: 11 unocc 1.723755e-01 4.690614e+00 < Energy of MO: 12 unocc 1.801692e-01 4.902693e+00 < Energy of MO: 13 unocc 1.831651e-01 4.984216e+00 > Energy of MO: 0 occ -3.496415e+00 -9.514305e+01 > Energy of MO: 1 occ -3.052460e+00 -8.306234e+01 > Energy of MO: 2 occ -2.773687e+00 -7.547646e+01 > Energy of MO: 3 occ -2.772786e+00 -7.545194e+01 > Energy of MO: 4 occ -2.675349e+00 -7.280052e+01 > Energy of MO: 5 occ -2.619952e+00 -7.129309e+01 > Energy of MO: 6 occ -2.554245e+00 -6.950510e+01 > Energy of MO: 7 unocc -2.493923e+00 -6.786364e+01 > Energy of MO: 8 unocc -2.471759e+00 -6.726052e+01 > Energy of MO: 9 unocc -2.469238e+00 -6.719193e+01 > Energy of MO: 10 unocc -2.403915e+00 -6.541438e+01 > Energy of MO: 11 unocc -2.066936e+00 -5.624463e+01 > Energy of MO: 12 unocc -2.005169e+00 -5.456386e+01 > Energy of MO: 13 unocc -2.003906e+00 -5.452950e+01 < Electronic energy(SCF): -1.212223e+01 -3.298654e+02 > Electronic energy(SCF): 4.041563e+00 1.099774e+02 < Core repulsion energy: 2.180795e+01 5.934291e+02 > Core repulsion energy: 2.190796e+01 5.961506e+02 < Total Dipole moment(SCF): -1.523547e-01 -5.144138e-02 9.739598e-02 1.880004e-01 -3.872472e-01 -1.307510e-01 2.475559e-01 4.778495e-01 > Total Dipole moment(SCF): 6.746283e+00 -1.613276e-01 -1.333200e-02 6.748225e+00 1.714734e+01 -4.100538e-01 -3.388656e-02 1.715228e+01 < Electronic Dipole moment(SCF): -8.027512e-02 3.049770e-02 1.922056e-02 8.799793e-02 -2.040390e-01 7.751744e-02 4.885381e-02 2.236685e-01 > Electronic Dipole moment(SCF): 6.756124e+00 -1.421992e-01 4.207824e-02 6.757752e+00 1.717236e+01 -3.614343e-01 1.069522e-01 1.717649e+01 < Core Dipole moment: -7.207960e-02 -8.193908e-02 7.817542e-02 1.342419e-01 -1.832081e-01 -2.082684e-01 1.987021e-01 3.412088e-01 > Core Dipole moment: -9.840996e-03 -1.912840e-02 -5.541024e-02 5.943934e-02 -2.501332e-02 -4.861954e-02 -1.408388e-01 1.510798e-01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.192899e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.145080e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 4.153750e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 3.645423e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 3.813919e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 3.797214e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 3.963290e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 4.006200e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -7.419312e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.545003e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Excitation energies: 1 2.679453e-01 7.291222e+00 -5.183805e-01 (5 -> 9) < Excitation energies: 2 2.840052e-01 7.728237e+00 6.478042e-01 (6 -> 7) < Excitation energies: 3 2.878523e-01 7.832923e+00 -5.889137e-01 (5 -> 8) < Excitation energies: 4 2.926462e-01 7.963373e+00 5.779388e-01 (6 -> 10) < Excitation energies: 5 2.953441e-01 8.036787e+00 -5.083540e-01 (6 -> 10) < Excitation energies: 6 3.002572e-01 8.170479e+00 6.230590e-01 (5 -> 13) < Excitation energies: 7 3.209219e-01 8.732799e+00 6.257397e-01 (6 -> 9) < Excitation energies: 8 3.245040e-01 8.830273e+00 -6.223919e-01 (4 -> 8) < Excitation energies: 9 3.351484e-01 9.119926e+00 7.604012e-01 (6 -> 11) < Excitation energies: 10 3.378138e-01 9.192455e+00 7.857742e-01 (5 -> 11) < Excitation energies: 11 3.393239e-01 9.233548e+00 3.963952e-01 (6 -> 8) < Excitation energies: 12 3.446998e-01 9.379833e+00 -6.112403e-01 (6 -> 9) < Excitation energies: 13 3.486643e-01 9.487715e+00 6.566886e-01 (5 -> 12) < Excitation energies: 14 3.590080e-01 9.769183e+00 -4.946429e-01 (5 -> 13) < Excitation energies: 15 3.619976e-01 9.850535e+00 5.832837e-01 (6 -> 13) < Excitation energies: 16 3.857088e-01 1.049575e+01 6.945973e-01 (4 -> 7) < Excitation energies: 17 3.920095e-01 1.066721e+01 8.178680e-01 (4 -> 9) < Excitation energies: 18 3.989230e-01 1.085534e+01 8.789303e-01 (4 -> 10) < Excitation energies: 19 4.018701e-01 1.093553e+01 6.903281e-01 (4 -> 12) < Excitation energies: 20 4.041128e-01 1.099656e+01 9.012743e-01 (4 -> 13) < Excitation energies: 21 4.121987e-01 1.121659e+01 6.293964e-01 (4 -> 11) < Excitation energies: 22 4.341647e-01 1.181432e+01 -5.386398e-01 (3 -> 8) < Excitation energies: 23 4.371551e-01 1.189569e+01 -5.423454e-01 (2 -> 8) < Excitation energies: 24 4.618154e-01 1.256674e+01 6.249650e-01 (3 -> 7) < Excitation energies: 25 4.660474e-01 1.268190e+01 6.200163e-01 (2 -> 7) < Excitation energies: 26 4.681199e-01 1.273829e+01 6.933858e-01 (3 -> 9) < Excitation energies: 27 4.717236e-01 1.283636e+01 7.521403e-01 (2 -> 9) < Excitation energies: 28 4.763379e-01 1.296192e+01 7.427254e-01 (3 -> 10) < Excitation energies: 29 4.791149e-01 1.303749e+01 6.724374e-01 (2 -> 10) < Excitation energies: 30 4.851090e-01 1.320059e+01 5.529792e-01 (3 -> 11) < Excitation energies: 31 4.887675e-01 1.330015e+01 -6.534045e-01 (2 -> 11) < Excitation energies: 32 4.898175e-01 1.332872e+01 5.110894e-01 (3 -> 12) < Excitation energies: 33 4.951530e-01 1.347391e+01 5.961980e-01 (2 -> 12) < Excitation energies: 34 5.019143e-01 1.365789e+01 7.898247e-01 (2 -> 13) < Excitation energies: 35 5.039944e-01 1.371450e+01 7.012336e-01 (3 -> 13) < Excitation energies: 36 7.060449e-01 1.921261e+01 7.578122e-01 (1 -> 7) < Excitation energies: 37 7.104889e-01 1.933354e+01 7.424601e-01 (1 -> 8) < Excitation energies: 38 7.135410e-01 1.941659e+01 8.901107e-01 (1 -> 9) < Excitation energies: 39 7.242887e-01 1.970906e+01 9.357851e-01 (1 -> 10) < Excitation energies: 40 7.412680e-01 2.017109e+01 7.965704e-01 (1 -> 11) < Excitation energies: 41 7.444724e-01 2.025829e+01 9.741884e-01 (1 -> 13) < Excitation energies: 42 7.457070e-01 2.029188e+01 8.026478e-01 (1 -> 12) < Excitation energies: 43 1.104698e+00 3.006061e+01 -5.433329e-01 (0 -> 8) < Excitation energies: 44 1.144800e+00 3.115184e+01 7.177362e-01 (0 -> 7) < Excitation energies: 45 1.148402e+00 3.124985e+01 8.488374e-01 (0 -> 9) < Excitation energies: 46 1.158682e+00 3.152959e+01 9.402604e-01 (0 -> 10) < Excitation energies: 47 1.166934e+00 3.175414e+01 8.349344e-01 (0 -> 11) < Excitation energies: 48 1.174399e+00 3.195727e+01 9.740441e-01 (0 -> 12) < Excitation energies: 49 1.177925e+00 3.205323e+01 9.862241e-01 (0 -> 13) > Excitation energies: 1 -4.697280e-02 -1.278205e+00 1.063331e-02 (6 -> 7) > Excitation energies: 2 -2.984853e-02 -8.122262e-01 7.597232e-02 (6 -> 7) > Excitation energies: 3 -2.064649e-02 -5.618241e-01 2.537368e-02 (6 -> 9) > Excitation energies: 4 2.216775e-02 6.032201e-01 9.729475e-01 (6 -> 7) > Excitation energies: 5 4.108080e-02 1.117874e+00 9.824163e-01 (6 -> 8) > Excitation energies: 6 4.482766e-02 1.219833e+00 9.822647e-01 (6 -> 9) > Excitation energies: 7 8.260119e-02 2.247711e+00 5.058618e-02 (6 -> 7) > Excitation energies: 8 8.686039e-02 2.363610e+00 6.088797e-02 (6 -> 7) > Excitation energies: 9 1.503316e-01 4.090763e+00 8.452224e-02 (6 -> 11) > Excitation energies: 10 1.879358e-01 5.114034e+00 4.809001e-02 (6 -> 8) > Excitation energies: 11 1.908761e-01 5.194043e+00 4.672251e-02 (6 -> 9) > Excitation energies: 12 2.055425e-01 5.593141e+00 1.787039e-01 (6 -> 10) > Excitation energies: 13 2.558484e-01 6.962046e+00 8.951298e-01 (5 -> 11) > Excitation energies: 14 2.757307e-01 7.503074e+00 4.660411e-02 (5 -> 11) > Excitation energies: 15 2.773870e-01 7.548144e+00 1.016589e-01 (5 -> 11) > Excitation energies: 16 2.976686e-01 8.100041e+00 -6.307480e-01 (5 -> 13) > Excitation energies: 17 2.998031e-01 8.158122e+00 1.058212e-01 (6 -> 11) > Excitation energies: 18 3.001686e-01 8.168069e+00 3.835472e-02 (5 -> 13) > Excitation energies: 19 3.023776e-01 8.228180e+00 -5.355593e-02 (5 -> 13) > Excitation energies: 20 3.027160e-01 8.237387e+00 6.298682e-02 (6 -> 11) > Excitation energies: 21 3.055626e-01 8.314849e+00 8.491818e-01 (5 -> 12) > Excitation energies: 22 3.397064e-01 9.243954e+00 5.452249e-01 (6 -> 11) > Excitation energies: 23 3.471497e-01 9.446500e+00 8.997427e-01 (6 -> 12) > Excitation energies: 24 3.499678e-01 9.523185e+00 8.527319e-01 (6 -> 13) > Excitation energies: 25 3.664517e-01 9.971738e+00 9.862308e-01 (3 -> 10) > Excitation energies: 26 4.111237e-01 1.118733e+01 5.799413e-01 (6 -> 11) > Excitation energies: 27 4.894827e-01 1.331961e+01 -2.634113e-01 (4 -> 11) > Excitation energies: 28 5.355128e-01 1.457216e+01 1.474409e-01 (4 -> 12) > Excitation energies: 29 5.461312e-01 1.486110e+01 6.866985e-02 (4 -> 11) > Excitation energies: 30 5.508503e-01 1.498952e+01 1.229018e-01 (4 -> 11) > Excitation energies: 31 5.598933e-01 1.523559e+01 9.184443e-01 (4 -> 11) > Excitation energies: 32 5.891248e-01 1.603103e+01 6.876712e-01 (4 -> 13) > Excitation energies: 33 5.937913e-01 1.615801e+01 6.756946e-01 (4 -> 12) > Excitation energies: 34 6.989042e-01 1.901830e+01 9.975401e-01 (2 -> 11) > Excitation energies: 35 7.033756e-01 1.913998e+01 9.945602e-01 (3 -> 11) > Excitation energies: 36 7.614303e-01 2.071974e+01 8.520037e-01 (2 -> 13) > Excitation energies: 37 7.624051e-01 2.074627e+01 8.489666e-01 (2 -> 12) > Excitation energies: 38 7.648975e-01 2.081409e+01 9.917170e-01 (3 -> 12) > Excitation energies: 39 7.664709e-01 2.085690e+01 9.925224e-01 (3 -> 13) > Excitation energies: 40 8.712385e-01 2.370779e+01 9.295492e-01 (1 -> 11) > Excitation energies: 41 8.961636e-01 2.438605e+01 7.197024e-01 (1 -> 12) > Excitation energies: 42 9.011273e-01 2.452112e+01 6.971535e-01 (1 -> 13) > Excitation energies: 43 9.752678e-01 2.653860e+01 9.750739e-01 (0 -> 7) > Excitation energies: 44 1.006755e+00 2.739542e+01 9.957819e-01 (0 -> 8) > Excitation energies: 45 1.009673e+00 2.747481e+01 9.948638e-01 (0 -> 9) > Excitation energies: 46 1.046785e+00 2.848470e+01 9.846047e-01 (0 -> 10) > Excitation energies: 47 1.382052e+00 3.760785e+01 9.853382e-01 (0 -> 11) > Excitation energies: 48 1.431225e+00 3.894594e+01 8.266816e-01 (0 -> 12) > Excitation energies: 49 1.432879e+00 3.899094e+01 8.259568e-01 (0 -> 13) < Total dipole moment: 0 -1.523547e-01 -5.144138e-02 9.739598e-02 1.880004e-01 -3.872472e-01 -1.307510e-01 2.475559e-01 4.778495e-01 < Total dipole moment: 1 -1.685636e-01 -8.317422e-02 1.423757e-01 2.358018e-01 -4.284460e-01 -2.114078e-01 3.618830e-01 5.993484e-01 < Total dipole moment: 2 -1.996259e-01 -7.683645e-02 2.165865e-01 3.044077e-01 -5.073986e-01 -1.952988e-01 5.505081e-01 7.737274e-01 < Total dipole moment: 3 -2.200112e-01 -8.474080e-02 1.340618e-01 2.712167e-01 -5.592129e-01 -2.153897e-01 3.407511e-01 6.893643e-01 < Total dipole moment: 4 2.175438e-02 6.189931e-02 -3.150896e-02 7.278456e-02 5.529413e-02 1.573324e-01 -8.008781e-02 1.849999e-01 < Total dipole moment: 5 -1.633123e-02 4.944449e-02 -2.033874e-02 5.590287e-02 -4.150985e-02 1.256754e-01 -5.169593e-02 1.420910e-01 < Total dipole moment: 6 -1.562404e-01 -6.778034e-03 5.306076e-02 1.651437e-01 -3.971236e-01 -1.722805e-02 1.348670e-01 4.197536e-01 < Total dipole moment: 7 -1.308551e-01 -7.501490e-02 1.140759e-01 1.891127e-01 -3.326005e-01 -1.906689e-01 2.899521e-01 4.806765e-01 < Total dipole moment: 8 -2.318719e-01 -1.127252e-01 1.510690e-01 2.988200e-01 -5.893597e-01 -2.865190e-01 3.839793e-01 7.595249e-01 < Total dipole moment: 9 -9.117582e-04 -1.579594e-02 8.856654e-02 8.996875e-02 -2.317459e-03 -4.014930e-02 2.251137e-01 2.286778e-01 < Total dipole moment: 10 -1.533999e-01 -5.596764e-02 1.232276e-01 2.045701e-01 -3.899037e-01 -1.422556e-01 3.132133e-01 5.199655e-01 < Total dipole moment: 11 -1.590264e-01 -7.170943e-02 1.289767e-01 2.169485e-01 -4.042049e-01 -1.822672e-01 3.278262e-01 5.514281e-01 < Total dipole moment: 12 -5.234321e-02 -5.954047e-02 8.449121e-02 1.158604e-01 -1.330432e-01 -1.513368e-01 2.147553e-01 2.944879e-01 < Total dipole moment: 13 -3.375284e-04 -2.940359e-03 1.931310e-02 1.953856e-02 -8.579118e-04 -7.473648e-03 4.908901e-02 4.966208e-02 < Total dipole moment: 14 6.011464e-03 4.068523e-02 -1.182278e-02 4.279257e-02 1.527962e-02 1.034116e-01 -3.005053e-02 1.087679e-01 < Total dipole moment: 15 5.124828e-02 2.954745e-02 -8.765807e-03 5.980198e-02 1.302602e-01 7.510215e-02 -2.228046e-02 1.520015e-01 < Total dipole moment: 16 -3.313950e-01 -1.352556e-01 2.302446e-01 4.255929e-01 -8.423222e-01 -3.437856e-01 5.852236e-01 1.081750e+00 < Total dipole moment: 17 -1.530839e-01 -1.428968e-01 8.445808e-02 2.258037e-01 -3.891004e-01 -3.632075e-01 2.146711e-01 5.739360e-01 < Total dipole moment: 18 -5.323049e-02 6.565717e-02 -8.163218e-02 1.175081e-01 -1.352984e-01 1.668839e-01 -2.074884e-01 2.986759e-01 < Total dipole moment: 19 -2.984163e-02 -5.057192e-02 2.975777e-02 6.582984e-02 -7.584988e-02 -1.285410e-01 7.563673e-02 1.673228e-01 < Total dipole moment: 20 -1.328161e-01 -1.902996e-02 3.845884e-02 1.395756e-01 -3.375849e-01 -4.836935e-02 9.775265e-02 3.547658e-01 < Total dipole moment: 21 -6.504769e-02 -5.705743e-02 5.419709e-02 1.020984e-01 -1.653348e-01 -1.450256e-01 1.377553e-01 2.595082e-01 < Total dipole moment: 22 -4.172889e-01 -1.258143e-01 1.898141e-01 4.753826e-01 -1.060643e+00 -3.197882e-01 4.824595e-01 1.208302e+00 < Total dipole moment: 23 -2.293249e-01 -8.818801e-02 1.807400e-01 3.050147e-01 -5.828859e-01 -2.241516e-01 4.593954e-01 7.752703e-01 < Total dipole moment: 24 -4.420575e-01 -1.312827e-01 2.367791e-01 5.183766e-01 -1.123598e+00 -3.336874e-01 6.018325e-01 1.317582e+00 < Total dipole moment: 25 -3.487426e-01 -1.161681e-01 2.287315e-01 4.329371e-01 -8.864154e-01 -2.952698e-01 5.813776e-01 1.100417e+00 < Total dipole moment: 26 -3.419371e-01 -1.275857e-01 1.423736e-01 3.917516e-01 -8.691177e-01 -3.242906e-01 3.618776e-01 9.957336e-01 < Total dipole moment: 27 -2.340783e-01 -1.285353e-01 1.498363e-01 3.062105e-01 -5.949679e-01 -3.267041e-01 3.808458e-01 7.783097e-01 < Total dipole moment: 28 -1.987856e-01 3.415525e-02 -2.055370e-02 2.027431e-01 -5.052627e-01 8.681400e-02 -5.224231e-02 5.153216e-01 < Total dipole moment: 29 -1.371494e-01 3.164954e-02 2.641859e-03 1.407787e-01 -3.485991e-01 8.044513e-02 6.714937e-03 3.578238e-01 < Total dipole moment: 30 -2.407507e-01 -3.376581e-02 9.170456e-02 2.598284e-01 -6.119275e-01 -8.582414e-02 2.330898e-01 6.604179e-01 < Total dipole moment: 31 -2.108872e-01 -5.395676e-02 1.355740e-01 2.564470e-01 -5.360220e-01 -1.371444e-01 3.445947e-01 6.518234e-01 < Total dipole moment: 32 -1.902493e-01 -4.909859e-02 9.323600e-02 2.174820e-01 -4.835657e-01 -1.247962e-01 2.369823e-01 5.527843e-01 < Total dipole moment: 33 -1.474472e-01 -3.904928e-02 4.339326e-02 1.585828e-01 -3.747735e-01 -9.925340e-02 1.102947e-01 4.030773e-01 < Total dipole moment: 34 -1.424858e-01 -7.238213e-03 5.454635e-02 1.527412e-01 -3.621627e-01 -1.839771e-02 1.386430e-01 3.882296e-01 < Total dipole moment: 35 -1.885237e-01 -2.228605e-02 5.320132e-02 1.971503e-01 -4.791795e-01 -5.664549e-02 1.352243e-01 5.011061e-01 < Total dipole moment: 36 -3.260145e-01 -1.724600e-01 3.620909e-01 5.168537e-01 -8.286465e-01 -4.383497e-01 9.203436e-01 1.313711e+00 < Total dipole moment: 37 -2.042966e-01 -1.124644e-01 2.697827e-01 3.566063e-01 -5.192703e-01 -2.858561e-01 6.857194e-01 9.064030e-01 < Total dipole moment: 38 -4.413820e-02 -1.482133e-01 1.476926e-01 2.138421e-01 -1.121881e-01 -3.767207e-01 3.753972e-01 5.435326e-01 < Total dipole moment: 39 2.027141e-03 6.712266e-02 7.122322e-03 6.752991e-02 5.152480e-03 1.706088e-01 1.810314e-02 1.716439e-01 < Total dipole moment: 40 9.010977e-03 -6.179943e-02 1.611294e-01 1.728093e-01 2.290362e-02 -1.570785e-01 4.095501e-01 4.392375e-01 < Total dipole moment: 41 -8.227453e-02 -2.457789e-02 1.438550e-01 1.675334e-01 -2.091210e-01 -6.247077e-02 3.656431e-01 4.258275e-01 < Total dipole moment: 42 7.763002e-02 -4.962229e-02 1.027857e-01 1.380351e-01 1.973159e-01 -1.261273e-01 2.612551e-01 3.508502e-01 < Total dipole moment: 43 -3.908821e-01 -1.473686e-01 2.318848e-01 4.777833e-01 -9.935234e-01 -3.745736e-01 5.893925e-01 1.214404e+00 < Total dipole moment: 44 -5.486515e-01 -1.785480e-01 3.344678e-01 6.669082e-01 -1.394533e+00 -4.538238e-01 8.501324e-01 1.695112e+00 < Total dipole moment: 45 -3.294944e-01 -1.777694e-01 1.593980e-01 4.069106e-01 -8.374915e-01 -4.518447e-01 4.051494e-01 1.034264e+00 < Total dipole moment: 46 -2.467120e-01 3.523412e-02 -6.347466e-04 2.492161e-01 -6.270794e-01 8.955621e-02 -1.613365e-03 6.334442e-01 < Total dipole moment: 47 -3.530622e-01 -1.237087e-01 2.295189e-01 4.389028e-01 -8.973949e-01 -3.144362e-01 5.833790e-01 1.115580e+00 < Total dipole moment: 48 -1.166210e-01 -7.355036e-02 4.808535e-02 1.460216e-01 -2.964211e-01 -1.869464e-01 1.222208e-01 3.711501e-01 < Total dipole moment: 49 -3.327584e-01 -5.302611e-02 1.361253e-01 3.634144e-01 -8.457877e-01 -1.347789e-01 3.459960e-01 9.237075e-01 > Total dipole moment: 0 6.746283e+00 -1.613276e-01 -1.333200e-02 6.748225e+00 1.714734e+01 -4.100538e-01 -3.388656e-02 1.715228e+01 > Total dipole moment: 1 6.746415e+00 -1.613300e-01 -1.333026e-02 6.748357e+00 1.714768e+01 -4.100600e-01 -3.388214e-02 1.715262e+01 > Total dipole moment: 2 6.753006e+00 -1.614508e-01 -1.324303e-02 6.754948e+00 1.716443e+01 -4.103671e-01 -3.366042e-02 1.716937e+01 > Total dipole moment: 3 6.748135e+00 -1.613788e-01 -1.329028e-02 6.750078e+00 1.715205e+01 -4.101841e-01 -3.378053e-02 1.715699e+01 > Total dipole moment: 4 7.847856e+00 -1.816062e-01 1.272729e-03 7.849957e+00 1.994726e+01 -4.615969e-01 3.234954e-03 1.995261e+01 > Total dipole moment: 5 7.917371e+00 -2.110766e-01 2.245174e-02 7.920216e+00 2.012395e+01 -5.365032e-01 5.706663e-02 2.013118e+01 > Total dipole moment: 6 7.901075e+00 -1.946786e-01 1.784687e-02 7.903493e+00 2.008253e+01 -4.948237e-01 4.536223e-02 2.008868e+01 > Total dipole moment: 7 6.749695e+00 -1.614991e-01 -1.334684e-02 6.751640e+00 1.715602e+01 -4.104898e-01 -3.392428e-02 1.716096e+01 > Total dipole moment: 8 6.755073e+00 -1.615940e-01 -1.343379e-02 6.757019e+00 1.716969e+01 -4.107311e-01 -3.414529e-02 1.717463e+01 > Total dipole moment: 9 6.742347e+00 -1.636123e-01 -1.484602e-02 6.744348e+00 1.713734e+01 -4.158610e-01 -3.773483e-02 1.714243e+01 > Total dipole moment: 10 6.749137e+00 -1.614417e-01 -1.325190e-02 6.751081e+00 1.715460e+01 -4.103439e-01 -3.368299e-02 1.715954e+01 > Total dipole moment: 11 6.748913e+00 -1.613584e-01 -1.327042e-02 6.750854e+00 1.715403e+01 -4.101322e-01 -3.373004e-02 1.715896e+01 > Total dipole moment: 12 6.713327e+00 -1.676168e-01 -1.073344e-02 6.715428e+00 1.706358e+01 -4.260395e-01 -2.728169e-02 1.706892e+01 > Total dipole moment: 13 6.653101e+00 -4.161442e-01 -2.038041e-01 6.669217e+00 1.691050e+01 -1.057733e+00 -5.180184e-01 1.695146e+01 > Total dipole moment: 14 6.746956e+00 -1.609735e-01 -1.400694e-02 6.748890e+00 1.714905e+01 -4.091539e-01 -3.560209e-02 1.715397e+01 > Total dipole moment: 15 6.749810e+00 -1.603826e-01 -1.662316e-02 6.751735e+00 1.715631e+01 -4.076521e-01 -4.225186e-02 1.716120e+01 > Total dipole moment: 16 6.667671e+00 7.286591e-02 -1.307482e-01 6.669351e+00 1.694753e+01 1.852067e-01 -3.323289e-01 1.695180e+01 > Total dipole moment: 17 6.746203e+00 -1.688380e-01 -1.288460e-02 6.748328e+00 1.714714e+01 -4.291435e-01 -3.274940e-02 1.715254e+01 > Total dipole moment: 18 6.746035e+00 -1.607955e-01 -1.377887e-02 6.747965e+00 1.714671e+01 -4.087016e-01 -3.502241e-02 1.715162e+01 > Total dipole moment: 19 6.748416e+00 -1.602904e-01 -1.423628e-02 6.750334e+00 1.715277e+01 -4.074178e-01 -3.618503e-02 1.715764e+01 > Total dipole moment: 20 6.744433e+00 -1.636550e-01 -1.362205e-02 6.746432e+00 1.714264e+01 -4.159695e-01 -3.462379e-02 1.714772e+01 > Total dipole moment: 21 6.893628e+00 -4.737484e-01 1.807975e-01 6.912252e+00 1.752186e+01 -1.204149e+00 4.595414e-01 1.756920e+01 > Total dipole moment: 22 6.588523e+00 -2.050850e-01 -7.926614e-02 6.592190e+00 1.674636e+01 -5.212742e-01 -2.014745e-01 1.675568e+01 > Total dipole moment: 23 6.565297e+00 -5.927462e-01 2.553792e-01 6.596946e+00 1.668732e+01 -1.506611e+00 6.491092e-01 1.676777e+01 > Total dipole moment: 24 6.522746e+00 5.184391e-01 -1.389205e-01 6.544791e+00 1.657917e+01 1.317741e+00 -3.531007e-01 1.663520e+01 > Total dipole moment: 25 5.025446e+00 -2.786354e-01 8.495104e-03 5.033172e+00 1.277341e+01 -7.082208e-01 2.159241e-02 1.279305e+01 > Total dipole moment: 26 6.571558e+00 -2.162917e-01 -9.695477e-02 6.575832e+00 1.670324e+01 -5.497588e-01 -2.464345e-01 1.671410e+01 > Total dipole moment: 27 6.664469e+00 -1.884986e-01 -3.384894e-02 6.667220e+00 1.693939e+01 -4.791157e-01 -8.603545e-02 1.694639e+01 > Total dipole moment: 28 6.690301e+00 -1.782816e-01 -3.426704e-03 6.692677e+00 1.700505e+01 -4.531468e-01 -8.709814e-03 1.701109e+01 > Total dipole moment: 29 6.740825e+00 -1.630735e-01 -1.437774e-02 6.742813e+00 1.713347e+01 -4.144915e-01 -3.654457e-02 1.713852e+01 > Total dipole moment: 30 6.722695e+00 -1.685660e-01 -1.558874e-02 6.724826e+00 1.708739e+01 -4.284522e-01 -3.962262e-02 1.709281e+01 > Total dipole moment: 31 5.753781e+00 -4.368307e-01 -2.097951e-01 5.774152e+00 1.462466e+01 -1.110313e+00 -5.332460e-01 1.467643e+01 > Total dipole moment: 32 6.027821e+00 6.573362e-02 2.255594e-02 6.028221e+00 1.532120e+01 1.670782e-01 5.733150e-02 1.532221e+01 > Total dipole moment: 33 6.039352e+00 -6.795832e-02 5.867569e-02 6.040019e+00 1.535050e+01 -1.727328e-01 1.491388e-01 1.535220e+01 > Total dipole moment: 34 5.404538e+00 -5.050404e-01 -2.381525e-01 5.433306e+00 1.373697e+01 -1.283685e+00 -6.053233e-01 1.381009e+01 > Total dipole moment: 35 5.402617e+00 -4.990509e-01 -2.417843e-01 5.431002e+00 1.373209e+01 -1.268461e+00 -6.145545e-01 1.380423e+01 > Total dipole moment: 36 5.750647e+00 3.208137e-01 -4.755934e-02 5.759786e+00 1.461669e+01 8.154273e-01 -1.208838e-01 1.463992e+01 > Total dipole moment: 37 5.777371e+00 -2.792107e-01 1.499745e-01 5.786058e+00 1.468461e+01 -7.096831e-01 3.811973e-01 1.470669e+01 > Total dipole moment: 38 5.789030e+00 -6.262524e-01 2.641888e-01 5.828796e+00 1.471425e+01 -1.591775e+00 6.715011e-01 1.481532e+01 > Total dipole moment: 39 5.736370e+00 6.742354e-01 -1.653377e-01 5.778224e+00 1.458040e+01 1.713736e+00 -4.202465e-01 1.468678e+01 > Total dipole moment: 40 6.102141e+00 -4.696255e-01 -2.169769e-01 6.124031e+00 1.551010e+01 -1.193669e+00 -5.515004e-01 1.556574e+01 > Total dipole moment: 41 6.509888e+00 -4.132614e-01 1.357737e-01 6.524405e+00 1.654649e+01 -1.050406e+00 3.451025e-01 1.658339e+01 > Total dipole moment: 42 6.359414e+00 6.354357e-02 9.260218e-03 6.359738e+00 1.616402e+01 1.615117e-01 2.353713e-02 1.616485e+01 > Total dipole moment: 43 7.431211e+00 -1.677515e-01 -3.160510e-02 7.433171e+00 1.888826e+01 -4.263820e-01 -8.033216e-02 1.889324e+01 > Total dipole moment: 44 7.494649e+00 -1.869551e-01 -3.113113e-03 7.496981e+00 1.904950e+01 -4.751925e-01 -7.912745e-03 1.905543e+01 > Total dipole moment: 45 7.480111e+00 -1.694633e-01 -8.113876e-03 7.482034e+00 1.901255e+01 -4.307328e-01 -2.062342e-02 1.901744e+01 > Total dipole moment: 46 5.350187e+00 -2.947002e-01 9.206318e-03 5.358305e+00 1.359882e+01 -7.490533e-01 2.340013e-02 1.361946e+01 > Total dipole moment: 47 5.753856e+00 -5.115598e-01 -2.413530e-01 5.781591e+00 1.462484e+01 -1.300256e+00 -6.134583e-01 1.469534e+01 > Total dipole moment: 48 6.306640e+00 -4.963800e-01 1.839808e-01 6.328819e+00 1.602988e+01 -1.261672e+00 4.676327e-01 1.608626e+01 > Total dipole moment: 49 6.101760e+00 2.909301e-01 -4.445540e-02 6.108853e+00 1.550913e+01 7.394707e-01 -1.129944e-01 1.552716e+01 < Electronic dipole moment: 0 -8.027512e-02 3.049770e-02 1.922056e-02 8.799793e-02 -2.040390e-01 7.751744e-02 4.885381e-02 2.236685e-01 < Electronic dipole moment: 1 -9.648398e-02 -1.235141e-03 6.420029e-02 1.158981e-01 -2.452379e-01 -3.139416e-03 1.631809e-01 2.945836e-01 < Electronic dipole moment: 2 -1.275463e-01 5.102629e-03 1.384111e-01 1.882863e-01 -3.241905e-01 1.296959e-02 3.518060e-01 4.785761e-01 < Electronic dipole moment: 3 -1.479316e-01 -2.801719e-03 5.588637e-02 1.581610e-01 -3.760048e-01 -7.121261e-03 1.420490e-01 4.020053e-01 < Electronic dipole moment: 4 9.383398e-02 1.438384e-01 -1.096844e-01 2.037767e-01 2.385022e-01 3.656008e-01 -2.787899e-01 5.179489e-01 < Electronic dipole moment: 5 5.574837e-02 1.313836e-01 -9.851416e-02 1.734202e-01 1.416983e-01 3.339438e-01 -2.503981e-01 4.407903e-01 < Electronic dipole moment: 6 -8.416080e-02 7.516105e-02 -2.511466e-02 1.155983e-01 -2.139155e-01 1.910404e-01 -6.383511e-02 2.938217e-01 < Electronic dipole moment: 7 -5.877547e-02 6.924180e-03 3.590049e-02 6.921955e-02 -1.493924e-01 1.759951e-02 9.124996e-02 1.759386e-01 < Electronic dipole moment: 8 -1.597923e-01 -3.078614e-02 7.289363e-02 1.783111e-01 -4.061516e-01 -7.825059e-02 1.852772e-01 4.532216e-01 < Electronic dipole moment: 9 7.116784e-02 6.614313e-02 1.039113e-02 9.771260e-02 1.808906e-01 1.681191e-01 2.641161e-02 2.483607e-01 < Electronic dipole moment: 10 -8.132029e-02 2.597144e-02 4.505217e-02 9.652566e-02 -2.066956e-01 6.601284e-02 1.145112e-01 2.453438e-01 < Electronic dipole moment: 11 -8.694680e-02 1.022965e-02 5.080131e-02 1.012184e-01 -2.209968e-01 2.600118e-02 1.291241e-01 2.572716e-01 < Electronic dipole moment: 12 1.973639e-02 2.239861e-02 6.315789e-03 3.051413e-02 5.016492e-02 5.693160e-02 1.605314e-02 7.755920e-02 < Electronic dipole moment: 13 7.174207e-02 7.899872e-02 -5.886232e-02 1.218708e-01 1.823502e-01 2.007948e-01 -1.496131e-01 3.097648e-01 < Electronic dipole moment: 14 7.809106e-02 1.226243e-01 -8.999820e-02 1.709813e-01 1.984877e-01 3.116800e-01 -2.287527e-01 4.345913e-01 < Electronic dipole moment: 15 1.233279e-01 1.114865e-01 -8.694123e-02 1.876107e-01 3.134683e-01 2.833706e-01 -2.209826e-01 4.768590e-01 < Electronic dipole moment: 16 -2.593154e-01 -5.331656e-02 1.520692e-01 3.053067e-01 -6.591141e-01 -1.355172e-01 3.865215e-01 7.760124e-01 < Electronic dipole moment: 17 -8.100425e-02 -6.095771e-02 6.282660e-03 1.015727e-01 -2.058923e-01 -1.549391e-01 1.596893e-02 2.581720e-01 < Electronic dipole moment: 18 1.884911e-02 1.475962e-01 -1.598076e-01 2.183539e-01 4.790967e-02 3.751523e-01 -4.061905e-01 5.550003e-01 < Electronic dipole moment: 19 4.223797e-02 3.136716e-02 -4.841765e-02 7.149974e-02 1.073582e-01 7.972738e-02 -1.230654e-01 1.817343e-01 < Electronic dipole moment: 20 -6.073649e-02 6.290912e-02 -3.971658e-02 9.604106e-02 -1.543768e-01 1.598991e-01 -1.009495e-01 2.441121e-01 < Electronic dipole moment: 21 7.031912e-03 2.488165e-02 -2.397833e-02 3.526336e-02 1.787334e-02 6.324285e-02 -6.094685e-02 8.963054e-02 < Electronic dipole moment: 22 -3.452093e-01 -4.387527e-02 1.116387e-01 3.654554e-01 -8.774346e-01 -1.115198e-01 2.837574e-01 9.288953e-01 < Electronic dipole moment: 23 -1.572453e-01 -6.248927e-03 1.025646e-01 1.878420e-01 -3.996778e-01 -1.588319e-02 2.606932e-01 4.774469e-01 < Electronic dipole moment: 24 -3.699779e-01 -4.934361e-02 1.586037e-01 4.055534e-01 -9.403902e-01 -1.254190e-01 4.031304e-01 1.030814e+00 < Electronic dipole moment: 25 -2.766630e-01 -3.422898e-02 1.505561e-01 3.168299e-01 -7.032073e-01 -8.700142e-02 3.826755e-01 8.053014e-01 < Electronic dipole moment: 26 -2.698575e-01 -4.564663e-02 6.419815e-02 2.811194e-01 -6.859096e-01 -1.160222e-01 1.631755e-01 7.145343e-01 < Electronic dipole moment: 27 -1.619987e-01 -4.659619e-02 7.166083e-02 1.831668e-01 -4.117598e-01 -1.184357e-01 1.821437e-01 4.655636e-01 < Electronic dipole moment: 28 -1.267060e-01 1.160943e-01 -9.872912e-02 1.981912e-01 -3.220546e-01 2.950824e-01 -2.509444e-01 5.037518e-01 < Electronic dipole moment: 29 -6.506981e-02 1.135886e-01 -7.553356e-02 1.511350e-01 -1.653910e-01 2.887135e-01 -1.919872e-01 3.841468e-01 < Electronic dipole moment: 30 -1.686711e-01 4.817327e-02 1.352914e-02 1.759365e-01 -4.287194e-01 1.224443e-01 3.438765e-02 4.471861e-01 < Electronic dipole moment: 31 -1.388076e-01 2.798232e-02 5.739856e-02 1.527913e-01 -3.528139e-01 7.112397e-02 1.458926e-01 3.883567e-01 < Electronic dipole moment: 32 -1.181697e-01 3.284049e-02 1.506059e-02 1.235694e-01 -3.003576e-01 8.347222e-02 3.828020e-02 3.140823e-01 < Electronic dipole moment: 33 -7.536761e-02 4.288980e-02 -3.478216e-02 9.343238e-02 -1.915654e-01 1.090150e-01 -8.840746e-02 2.374815e-01 < Electronic dipole moment: 34 -7.040616e-02 7.470087e-02 -2.362906e-02 1.053356e-01 -1.789546e-01 1.898707e-01 -6.005910e-02 2.677363e-01 < Electronic dipole moment: 35 -1.164441e-01 5.965303e-02 -2.497410e-02 1.331969e-01 -2.959714e-01 1.516229e-01 -6.347784e-02 3.385528e-01 < Electronic dipole moment: 36 -2.539349e-01 -9.052095e-02 2.839155e-01 3.915163e-01 -6.454383e-01 -2.300813e-01 7.216414e-01 9.951354e-01 < Electronic dipole moment: 37 -1.322170e-01 -3.052534e-02 1.916073e-01 2.347903e-01 -3.360622e-01 -7.758768e-02 4.870172e-01 5.967775e-01 < Electronic dipole moment: 38 2.794140e-02 -6.627422e-02 6.951717e-02 1.000282e-01 7.101997e-02 -1.684523e-01 1.766951e-01 2.542463e-01 < Electronic dipole moment: 39 7.410674e-02 1.490617e-01 -7.105310e-02 1.809966e-01 1.883606e-01 3.788772e-01 -1.805990e-01 4.600475e-01 < Electronic dipole moment: 40 8.109058e-02 2.013965e-02 8.295397e-02 1.177397e-01 2.061117e-01 5.118990e-02 2.108480e-01 2.992646e-01 < Electronic dipole moment: 41 -1.019493e-02 5.736119e-02 6.567962e-02 8.779553e-02 -2.591294e-02 1.457976e-01 1.669410e-01 2.231540e-01 < Electronic dipole moment: 42 1.497096e-01 3.231679e-02 2.461023e-02 1.551226e-01 3.805240e-01 8.214110e-02 6.255298e-02 3.942823e-01 < Electronic dipole moment: 43 -3.188025e-01 -6.542948e-02 1.537094e-01 3.599203e-01 -8.103153e-01 -1.663052e-01 3.906904e-01 9.148263e-01 < Electronic dipole moment: 44 -4.765719e-01 -9.660892e-02 2.562923e-01 5.496725e-01 -1.211325e+00 -2.455554e-01 6.514303e-01 1.397128e+00 < Electronic dipole moment: 45 -2.574148e-01 -9.583028e-02 8.122258e-02 2.864314e-01 -6.542834e-01 -2.435763e-01 2.064472e-01 7.280362e-01 < Electronic dipole moment: 46 -1.746324e-01 1.171732e-01 -7.881017e-02 2.245820e-01 -4.438713e-01 2.978246e-01 -2.003155e-01 5.708306e-01 < Electronic dipole moment: 47 -2.809826e-01 -4.176961e-02 1.513435e-01 3.218708e-01 -7.141867e-01 -1.061678e-01 3.846768e-01 8.181140e-01 < Electronic dipole moment: 48 -4.454142e-02 8.388723e-03 -3.009007e-02 5.440332e-02 -1.132130e-01 2.132201e-02 -7.648134e-02 1.382795e-01 < Electronic dipole moment: 49 -2.606788e-01 2.891297e-02 5.794985e-02 2.686030e-01 -6.625796e-01 7.348947e-02 1.472938e-01 6.827210e-01 > Electronic dipole moment: 0 6.756124e+00 -1.421992e-01 4.207824e-02 6.757752e+00 1.717236e+01 -3.614343e-01 1.069522e-01 1.717649e+01 > Electronic dipole moment: 1 6.756256e+00 -1.422016e-01 4.207998e-02 6.757883e+00 1.717269e+01 -3.614404e-01 1.069567e-01 1.717683e+01 > Electronic dipole moment: 2 6.762847e+00 -1.423224e-01 4.216721e-02 6.764475e+00 1.718944e+01 -3.617475e-01 1.071784e-01 1.719359e+01 > Electronic dipole moment: 3 6.757976e+00 -1.422504e-01 4.211996e-02 6.759604e+00 1.717707e+01 -3.615646e-01 1.070583e-01 1.718120e+01 > Electronic dipole moment: 4 7.857697e+00 -1.624778e-01 5.668297e-02 7.859581e+00 1.997228e+01 -4.129774e-01 1.440738e-01 1.997707e+01 > Electronic dipole moment: 5 7.927212e+00 -1.919482e-01 7.786197e-02 7.929918e+00 2.014897e+01 -4.878837e-01 1.979054e-01 2.015584e+01 > Electronic dipole moment: 6 7.910916e+00 -1.755502e-01 7.325711e-02 7.913202e+00 2.010755e+01 -4.462042e-01 1.862010e-01 2.011336e+01 > Electronic dipole moment: 7 6.759536e+00 -1.423707e-01 4.206340e-02 6.761166e+00 1.718103e+01 -3.618703e-01 1.069145e-01 1.718517e+01 > Electronic dipole moment: 8 6.764914e+00 -1.424656e-01 4.197645e-02 6.766545e+00 1.719470e+01 -3.621116e-01 1.066935e-01 1.719884e+01 > Electronic dipole moment: 9 6.752188e+00 -1.444839e-01 4.056421e-02 6.753855e+00 1.716235e+01 -3.672415e-01 1.031040e-01 1.716659e+01 > Electronic dipole moment: 10 6.758978e+00 -1.423133e-01 4.215833e-02 6.760608e+00 1.717961e+01 -3.617243e-01 1.071558e-01 1.718375e+01 > Electronic dipole moment: 11 6.758754e+00 -1.422300e-01 4.213982e-02 6.760381e+00 1.717904e+01 -3.615126e-01 1.071088e-01 1.718318e+01 > Electronic dipole moment: 12 6.723168e+00 -1.484884e-01 4.467680e-02 6.724956e+00 1.708859e+01 -3.774200e-01 1.135571e-01 1.709314e+01 > Electronic dipole moment: 13 6.662942e+00 -3.970158e-01 -1.483938e-01 6.676409e+00 1.693551e+01 -1.009114e+00 -3.771796e-01 1.696974e+01 > Electronic dipole moment: 14 6.756797e+00 -1.418451e-01 4.140330e-02 6.758412e+00 1.717407e+01 -3.605343e-01 1.052367e-01 1.717817e+01 > Electronic dipole moment: 15 6.759651e+00 -1.412542e-01 3.878708e-02 6.761238e+00 1.718132e+01 -3.590325e-01 9.858694e-02 1.718536e+01 > Electronic dipole moment: 16 6.677512e+00 9.199430e-02 -7.533798e-02 6.678571e+00 1.697255e+01 2.338262e-01 -1.914901e-01 1.697524e+01 > Electronic dipole moment: 17 6.756044e+00 -1.497096e-01 4.252563e-02 6.757836e+00 1.717215e+01 -3.805240e-01 1.080894e-01 1.717671e+01 > Electronic dipole moment: 18 6.755876e+00 -1.416671e-01 4.163136e-02 6.757489e+00 1.717173e+01 -3.600820e-01 1.058164e-01 1.717583e+01 > Electronic dipole moment: 19 6.758257e+00 -1.411621e-01 4.117395e-02 6.759856e+00 1.717778e+01 -3.587982e-01 1.046538e-01 1.718184e+01 > Electronic dipole moment: 20 6.754274e+00 -1.445266e-01 4.178819e-02 6.755949e+00 1.716766e+01 -3.673500e-01 1.062150e-01 1.717191e+01 > Electronic dipole moment: 21 6.903469e+00 -4.546200e-01 2.362077e-01 6.922453e+00 1.754687e+01 -1.155529e+00 6.003802e-01 1.759512e+01 > Electronic dipole moment: 22 6.598364e+00 -1.859566e-01 -2.385591e-02 6.601027e+00 1.677137e+01 -4.726547e-01 -6.063568e-02 1.677814e+01 > Electronic dipole moment: 23 6.575138e+00 -5.736178e-01 3.107894e-01 6.607425e+00 1.671234e+01 -1.457991e+00 7.899481e-01 1.679440e+01 > Electronic dipole moment: 24 6.532587e+00 5.375675e-01 -8.351023e-02 6.555199e+00 1.660418e+01 1.366361e+00 -2.122619e-01 1.666166e+01 > Electronic dipole moment: 25 5.035287e+00 -2.595070e-01 6.390534e-02 5.042375e+00 1.279843e+01 -6.596012e-01 1.624312e-01 1.281644e+01 > Electronic dipole moment: 26 6.581399e+00 -1.971633e-01 -4.154453e-02 6.584483e+00 1.672825e+01 -5.011392e-01 -1.055957e-01 1.673609e+01 > Electronic dipole moment: 27 6.674310e+00 -1.693702e-01 2.156129e-02 6.676494e+00 1.696441e+01 -4.304961e-01 5.480336e-02 1.696996e+01 > Electronic dipole moment: 28 6.700142e+00 -1.591532e-01 5.198353e-02 6.702234e+00 1.703007e+01 -4.045272e-01 1.321290e-01 1.703538e+01 > Electronic dipole moment: 29 6.750666e+00 -1.439451e-01 4.103250e-02 6.752325e+00 1.715849e+01 -3.658720e-01 1.042942e-01 1.716270e+01 > Electronic dipole moment: 30 6.732536e+00 -1.494376e-01 3.982150e-02 6.734312e+00 1.711240e+01 -3.798326e-01 1.012162e-01 1.711692e+01 > Electronic dipole moment: 31 5.763622e+00 -4.177023e-01 -1.543848e-01 5.780800e+00 1.464967e+01 -1.061693e+00 -3.924072e-01 1.469333e+01 > Electronic dipole moment: 32 6.037662e+00 8.486202e-02 7.796618e-02 6.038761e+00 1.534621e+01 2.156978e-01 1.981703e-01 1.534900e+01 > Electronic dipole moment: 33 6.049193e+00 -4.882992e-02 1.140859e-01 6.050465e+00 1.537552e+01 -1.241133e-01 2.899776e-01 1.537875e+01 > Electronic dipole moment: 34 5.414379e+00 -4.859120e-01 -1.827422e-01 5.439210e+00 1.376198e+01 -1.235065e+00 -4.644845e-01 1.382510e+01 > Electronic dipole moment: 35 5.412458e+00 -4.799226e-01 -1.863740e-01 5.436889e+00 1.375710e+01 -1.219842e+00 -4.737157e-01 1.381920e+01 > Electronic dipole moment: 36 5.760488e+00 3.399421e-01 7.850901e-03 5.770516e+00 1.464170e+01 8.640469e-01 1.995500e-02 1.466719e+01 > Electronic dipole moment: 37 5.787212e+00 -2.600824e-01 2.053848e-01 5.796693e+00 1.470963e+01 -6.610635e-01 5.220361e-01 1.473373e+01 > Electronic dipole moment: 38 5.798871e+00 -6.071240e-01 3.195990e-01 5.839319e+00 1.473926e+01 -1.543156e+00 8.123399e-01 1.484207e+01 > Electronic dipole moment: 39 5.746211e+00 6.933638e-01 -1.099274e-01 5.788936e+00 1.460542e+01 1.762355e+00 -2.794077e-01 1.471401e+01 > Electronic dipole moment: 40 6.111982e+00 -4.504971e-01 -1.615667e-01 6.130692e+00 1.553511e+01 -1.145050e+00 -4.106616e-01 1.558267e+01 > Electronic dipole moment: 41 6.519729e+00 -3.941330e-01 1.911840e-01 6.534428e+00 1.657150e+01 -1.001786e+00 4.859413e-01 1.660886e+01 > Electronic dipole moment: 42 6.369255e+00 8.267196e-02 6.467045e-02 6.370120e+00 1.618904e+01 2.101312e-01 1.643759e-01 1.619123e+01 > Electronic dipole moment: 43 7.441052e+00 -1.486231e-01 2.380514e-02 7.442574e+00 1.891327e+01 -3.777624e-01 6.050664e-02 1.891714e+01 > Electronic dipole moment: 44 7.504490e+00 -1.678267e-01 5.229712e-02 7.506548e+00 1.907451e+01 -4.265730e-01 1.329261e-01 1.907975e+01 > Electronic dipole moment: 45 7.489952e+00 -1.503349e-01 4.729636e-02 7.491610e+00 1.903756e+01 -3.821133e-01 1.202154e-01 1.904178e+01 > Electronic dipole moment: 46 5.360028e+00 -2.755718e-01 6.461655e-02 5.367496e+00 1.362383e+01 -7.004338e-01 1.642389e-01 1.364282e+01 > Electronic dipole moment: 47 5.763697e+00 -4.924314e-01 -1.859428e-01 5.787682e+00 1.464986e+01 -1.251636e+00 -4.726195e-01 1.471082e+01 > Electronic dipole moment: 48 6.316481e+00 -4.772516e-01 2.393910e-01 6.339007e+00 1.605490e+01 -1.213053e+00 6.084715e-01 1.611215e+01 > Electronic dipole moment: 49 6.111601e+00 3.100585e-01 1.095484e-02 6.119471e+00 1.553414e+01 7.880902e-01 2.784442e-02 1.555415e+01 < Transition dipole moment: 0 -> 1 1.364698e-01 1.746509e-01 -4.398992e-02 2.259692e-01 3.468716e-01 4.439185e-01 -1.118112e-01 5.743564e-01 < Transition dipole moment: 0 -> 2 -1.698944e-02 1.313254e-01 -1.330014e+00 1.336590e+00 -4.318286e-02 3.337959e-01 -3.380560e+00 3.397274e+00 < Transition dipole moment: 0 -> 3 2.010590e-01 1.325895e+00 1.562664e-01 1.350127e+00 5.110410e-01 3.370091e+00 3.971897e-01 3.431681e+00 < Transition dipole moment: 0 -> 4 -2.485364e-03 1.025831e-02 -2.355017e-01 2.357381e-01 -6.317167e-03 2.607402e-02 -5.985858e-01 5.991867e-01 < Transition dipole moment: 0 -> 5 1.046712e-01 -1.080273e-01 3.101857e-01 3.447335e-01 2.660477e-01 -2.745781e-01 7.884137e-01 8.762252e-01 < Transition dipole moment: 0 -> 6 3.523536e-02 -2.201235e-04 5.020293e-02 6.133444e-02 8.955937e-02 -5.594984e-04 1.276032e-01 1.558966e-01 < Transition dipole moment: 0 -> 7 3.973330e-03 -6.170993e-02 1.100428e-01 1.262273e-01 1.009920e-02 -1.568510e-01 2.797010e-01 3.208378e-01 < Transition dipole moment: 0 -> 8 1.531264e+00 -2.849782e-01 -1.519460e-01 1.564951e+00 3.892087e+00 -7.243424e-01 -3.862083e-01 3.977709e+00 < Transition dipole moment: 0 -> 9 8.119554e-02 -3.790782e-02 6.916499e-01 6.974305e-01 2.063785e-01 -9.635208e-02 1.757999e+00 1.772692e+00 < Transition dipole moment: 0 -> 10 -1.202139e-01 -4.101033e-01 -6.488585e-02 4.322572e-01 -3.055533e-01 -1.042379e+00 -1.649234e-01 1.098688e+00 < Transition dipole moment: 0 -> 11 1.945035e-01 4.676253e-01 2.137373e-02 5.069140e-01 4.943788e-01 1.188585e+00 5.432663e-02 1.288447e+00 < Transition dipole moment: 0 -> 12 -4.369551e-02 -6.816505e-02 -2.089744e-01 2.241117e-01 -1.110629e-01 -1.732583e-01 -5.311599e-01 5.696352e-01 < Transition dipole moment: 0 -> 13 5.302183e-03 -5.382987e-02 7.016059e-02 8.859050e-02 1.347681e-02 -1.368219e-01 1.783305e-01 2.251746e-01 < Transition dipole moment: 0 -> 14 -6.522934e-03 -4.894998e-03 -7.048870e-03 1.077944e-02 -1.657965e-02 -1.244185e-02 -1.791644e-02 2.739860e-02 < Transition dipole moment: 0 -> 15 2.542302e-03 4.857723e-04 -3.904900e-03 4.684818e-03 6.461887e-03 1.234710e-03 -9.925268e-03 1.190762e-02 < Transition dipole moment: 0 -> 16 -2.772324e-02 8.787559e-02 -6.050335e-01 6.120100e-01 -7.046547e-02 2.233575e-01 -1.537842e+00 1.555575e+00 < Transition dipole moment: 0 -> 17 4.621473e-02 -6.474931e-01 -6.995101e-02 6.528984e-01 1.174661e-01 -1.645764e+00 -1.777978e-01 1.659502e+00 < Transition dipole moment: 0 -> 18 3.687275e-02 1.116367e-01 -7.515386e-02 1.395366e-01 9.372119e-02 2.837523e-01 -1.910221e-01 3.546667e-01 < Transition dipole moment: 0 -> 19 -1.488250e-01 -1.255562e-01 1.247294e-01 2.312372e-01 -3.782754e-01 -3.191320e-01 3.170305e-01 5.877464e-01 < Transition dipole moment: 0 -> 20 1.781128e-02 4.611498e-02 -1.693679e-02 5.225599e-02 4.527177e-02 1.172126e-01 -4.304904e-02 1.328215e-01 < Transition dipole moment: 0 -> 21 3.788098e-01 7.685844e-02 6.629958e-02 3.921731e-01 9.628388e-01 1.953547e-01 1.685167e-01 9.968048e-01 < Transition dipole moment: 0 -> 22 -1.915397e-02 2.415978e-02 -2.744710e-02 4.127848e-02 -4.868454e-02 6.140806e-02 -6.976358e-02 1.049194e-01 < Transition dipole moment: 0 -> 23 -3.029631e-02 -2.507833e-03 1.395145e-02 3.344844e-02 -7.700555e-02 -6.374276e-03 3.546105e-02 8.501748e-02 < Transition dipole moment: 0 -> 24 -8.236095e-03 5.232124e-02 -2.409036e-01 2.466574e-01 -2.093407e-02 1.329873e-01 -6.123159e-01 6.269407e-01 < Transition dipole moment: 0 -> 25 3.302763e-03 -9.108695e-02 6.337275e-02 1.110128e-01 8.394789e-03 -2.315200e-01 1.610775e-01 2.821665e-01 < Transition dipole moment: 0 -> 26 1.238053e-02 -1.765773e-01 -1.025293e-01 2.045607e-01 3.146816e-02 -4.488148e-01 -2.606035e-01 5.199415e-01 < Transition dipole moment: 0 -> 27 1.244304e-02 4.744415e-02 1.384245e-01 1.468575e-01 3.162707e-02 1.205910e-01 3.518400e-01 3.732745e-01 < Transition dipole moment: 0 -> 28 -2.316257e-02 -4.102820e-02 7.120758e-01 7.136328e-01 -5.887340e-02 -1.042833e-01 1.809916e+00 1.813874e+00 < Transition dipole moment: 0 -> 29 -8.398337e-02 5.719070e-01 5.060743e-02 5.802516e-01 -2.134645e-01 1.453643e+00 1.286313e-01 1.474853e+00 < Transition dipole moment: 0 -> 30 1.053311e-01 2.676526e-01 2.051009e-01 3.532689e-01 2.677251e-01 6.803051e-01 5.213145e-01 8.979201e-01 < Transition dipole moment: 0 -> 31 -5.839700e-02 -1.303131e-02 1.025999e-01 1.187719e-01 -1.484304e-01 -3.312229e-02 2.607830e-01 3.018881e-01 < Transition dipole moment: 0 -> 32 -6.527838e-02 -1.141576e-01 -4.191125e-03 1.315705e-01 -1.659211e-01 -2.901597e-01 -1.065278e-02 3.344188e-01 < Transition dipole moment: 0 -> 33 -2.076238e-02 -2.278492e-01 1.003178e-01 2.498199e-01 -5.277271e-02 -5.791350e-01 2.549826e-01 6.349790e-01 < Transition dipole moment: 0 -> 34 2.807412e-02 3.410804e-01 -3.377240e-02 3.438962e-01 7.135730e-02 8.669402e-01 -8.584089e-02 8.740972e-01 < Transition dipole moment: 0 -> 35 3.808621e-03 -1.985920e-02 -2.447523e-01 2.455862e-01 9.680551e-03 -5.047705e-02 -6.220985e-01 6.242180e-01 < Transition dipole moment: 0 -> 36 -1.945532e-01 -3.241820e-03 6.606121e-03 1.946923e-01 -4.945050e-01 -8.239885e-03 1.679109e-02 4.948586e-01 < Transition dipole moment: 0 -> 37 -1.093204e-01 -3.383395e-03 1.615427e-02 1.105593e-01 -2.778649e-01 -8.599734e-03 4.106007e-02 2.810138e-01 < Transition dipole moment: 0 -> 38 9.369438e-02 9.886257e-03 -2.856662e-04 9.421495e-02 2.381474e-01 2.512836e-02 -7.260913e-04 2.394706e-01 < Transition dipole moment: 0 -> 39 1.042980e+00 -3.753337e-02 -5.848067e-03 1.043672e+00 2.650992e+00 -9.540034e-02 -1.486431e-02 2.652750e+00 < Transition dipole moment: 0 -> 40 -4.134261e-03 5.797808e-03 1.067901e-02 1.283542e-02 -1.050825e-02 1.473656e-02 2.714334e-02 3.262438e-02 < Transition dipole moment: 0 -> 41 1.142874e-01 -6.372588e-03 6.848099e-04 1.144670e-01 2.904897e-01 -1.619751e-02 1.740613e-03 2.909462e-01 < Transition dipole moment: 0 -> 42 -1.079389e-01 1.128958e-02 3.020465e-03 1.085698e-01 -2.743535e-01 2.869525e-02 7.677257e-03 2.759568e-01 < Transition dipole moment: 0 -> 43 1.040200e+00 -1.188456e-02 2.902390e-03 1.040272e+00 2.643925e+00 -3.020755e-02 7.377140e-03 2.644108e+00 < Transition dipole moment: 0 -> 44 -4.213760e-02 1.107239e-02 -2.404187e-01 2.443344e-01 -1.071031e-01 2.814321e-02 -6.110834e-01 6.210363e-01 < Transition dipole moment: 0 -> 45 -1.891106e-01 -2.160200e-01 -2.991074e-02 2.886557e-01 -4.806714e-01 -5.490681e-01 -7.602554e-02 7.336897e-01 < Transition dipole moment: 0 -> 46 8.396261e-02 9.616282e-04 -5.318289e-02 9.939349e-02 2.134117e-01 2.444216e-03 -1.351775e-01 2.526331e-01 < Transition dipole moment: 0 -> 47 -7.182366e-01 4.978874e-02 -1.365700e-03 7.199615e-01 -1.825576e+00 1.265504e-01 -3.471263e-03 1.829960e+00 < Transition dipole moment: 0 -> 48 -2.866550e-01 1.118053e-02 2.017405e-02 2.875815e-01 -7.286046e-01 2.841808e-02 5.127733e-02 7.309593e-01 < Transition dipole moment: 0 -> 49 -5.795545e-02 2.694201e-02 -1.664950e-03 6.393339e-02 -1.473081e-01 6.847978e-02 -4.231882e-03 1.625025e-01 > Transition dipole moment: 0 -> 1 -1.200714e-02 3.166038e-04 -5.972860e-05 1.201147e-02 -3.051912e-02 8.047268e-04 -1.518150e-04 3.053011e-02 > Transition dipole moment: 0 -> 2 -8.559310e-02 2.039932e-03 -2.513038e-04 8.561778e-02 -2.175560e-01 5.184990e-03 -6.387507e-04 2.176187e-01 > Transition dipole moment: 0 -> 3 -2.766223e-02 8.627823e-05 -4.619823e-03 2.804548e-02 -7.031038e-02 2.192974e-04 -1.174242e-02 7.128452e-02 > Transition dipole moment: 0 -> 4 -1.097751e+00 2.735749e-02 -1.134463e-02 1.098150e+00 -2.790205e+00 6.953582e-02 -2.883519e-02 2.791220e+00 > Transition dipole moment: 0 -> 5 1.310859e-01 -1.399064e-01 8.277832e-02 2.088290e-01 3.331872e-01 -3.556066e-01 2.104015e-01 5.307905e-01 > Transition dipole moment: 0 -> 6 5.032521e-02 -9.350467e-02 -1.292391e-01 1.672678e-01 1.279139e-01 -2.376652e-01 -3.284932e-01 4.251523e-01 > Transition dipole moment: 0 -> 7 -6.424130e-02 1.190523e-03 1.492478e-03 6.426966e-02 -1.632851e-01 3.026007e-03 3.793503e-03 1.633572e-01 > Transition dipole moment: 0 -> 8 -8.223030e-02 -5.050878e-04 -5.601488e-03 8.242241e-02 -2.090086e-01 -1.283805e-03 -1.423756e-02 2.094969e-01 > Transition dipole moment: 0 -> 9 2.721425e-02 -4.651383e-03 5.126741e-03 2.808085e-02 6.917173e-02 -1.182264e-02 1.303088e-02 7.137441e-02 > Transition dipole moment: 0 -> 10 1.241828e-03 -5.001113e-03 4.171158e-03 6.629617e-03 3.156412e-03 -1.271156e-02 1.060203e-02 1.685081e-02 > Transition dipole moment: 0 -> 11 2.213255e-03 -2.546052e-03 -6.122652e-03 6.990547e-03 5.625533e-03 -6.471419e-03 -1.556223e-02 1.776820e-02 > Transition dipole moment: 0 -> 12 1.716940e-03 -3.624214e-03 -4.605858e-02 4.623284e-02 4.364027e-03 -9.211835e-03 -1.170693e-01 1.175122e-01 > Transition dipole moment: 0 -> 13 1.421333e-01 6.729193e-01 -1.168321e-01 6.976188e-01 3.612669e-01 1.710391e+00 -2.969576e-01 1.773171e+00 > Transition dipole moment: 0 -> 14 -4.981425e-03 4.954855e-02 -1.200879e-02 5.122582e-02 -1.266152e-02 1.259399e-01 -3.052331e-02 1.302031e-01 > Transition dipole moment: 0 -> 15 -1.597742e-02 1.044420e-01 -1.598024e-02 1.068587e-01 -4.061056e-02 2.654652e-01 -4.061772e-02 2.716077e-01 > Transition dipole moment: 0 -> 16 -2.194267e-01 1.474070e-01 1.417420e-01 2.999462e-01 -5.577272e-01 3.746713e-01 3.602724e-01 7.623873e-01 > Transition dipole moment: 0 -> 17 -1.373020e-02 1.940587e-02 3.974638e-02 4.631286e-02 -3.489870e-02 4.932482e-02 1.010252e-01 1.177156e-01 > Transition dipole moment: 0 -> 18 -8.541901e-04 -8.964665e-03 3.465374e-03 9.649025e-03 -2.171135e-03 -2.278591e-02 8.808103e-03 2.452538e-02 > Transition dipole moment: 0 -> 19 -1.101481e-02 1.692291e-02 -4.450924e-03 2.067660e-02 -2.799686e-02 4.301376e-02 -1.131312e-02 5.255468e-02 > Transition dipole moment: 0 -> 20 1.327360e-02 5.074347e-03 1.824120e-02 2.312313e-02 3.373814e-02 1.289771e-02 4.636453e-02 5.877314e-02 > Transition dipole moment: 0 -> 21 7.279124e-03 -8.383831e-02 2.492984e-01 2.631189e-01 1.850169e-02 -2.130958e-01 6.336535e-01 6.687816e-01 > Transition dipole moment: 0 -> 22 4.265132e-01 -2.634259e-02 3.568694e-02 4.288135e-01 1.084089e+00 -6.695620e-02 9.070718e-02 1.089935e+00 > Transition dipole moment: 0 -> 23 -4.711611e-02 -2.382577e-03 1.091462e-01 1.189054e-01 -1.197572e-01 -6.055908e-03 2.774221e-01 3.022275e-01 > Transition dipole moment: 0 -> 24 -5.287386e-02 7.173322e-02 4.458733e-02 9.964602e-02 -1.343920e-01 1.823277e-01 1.133297e-01 2.532750e-01 > Transition dipole moment: 0 -> 25 -5.561591e-02 -1.796878e-03 -1.620015e-02 5.795518e-02 -1.413616e-01 -4.567209e-03 -4.117667e-02 1.473074e-01 > Transition dipole moment: 0 -> 26 3.030328e-01 -4.848869e-02 -1.736672e-04 3.068877e-01 7.702328e-01 -1.232460e-01 -4.414181e-04 7.800310e-01 > Transition dipole moment: 0 -> 27 -5.732421e-02 -1.056791e-02 -3.790322e-03 5.841328e-02 -1.457036e-01 -2.686094e-02 -9.634040e-03 1.484718e-01 > Transition dipole moment: 0 -> 28 2.169526e-02 -1.414029e-02 -8.436752e-02 8.825254e-02 5.514385e-02 -3.594103e-02 -2.144409e-01 2.243156e-01 > Transition dipole moment: 0 -> 29 2.172894e-02 1.223962e-03 -1.100423e-02 2.438725e-02 5.522947e-02 3.111002e-03 -2.796998e-02 6.198622e-02 > Transition dipole moment: 0 -> 30 3.166471e-02 8.599323e-03 2.248102e-02 3.977435e-02 8.048369e-02 2.185730e-02 5.714108e-02 1.010963e-01 > Transition dipole moment: 0 -> 31 3.328608e-01 1.789282e-04 1.208541e-02 3.330802e-01 8.460479e-01 4.547903e-04 3.071807e-02 8.466055e-01 > Transition dipole moment: 0 -> 32 -2.458673e-02 5.372509e-02 -3.993581e-02 7.131452e-02 -6.249324e-02 1.365556e-01 -1.015067e-01 1.812635e-01 > Transition dipole moment: 0 -> 33 -7.451170e-02 3.326608e-02 6.990798e-02 1.074512e-01 -1.893899e-01 8.455395e-02 1.776884e-01 2.731137e-01 > Transition dipole moment: 0 -> 34 1.454598e-02 6.216918e-03 1.217343e-01 1.227578e-01 3.697221e-02 1.580183e-02 3.094178e-01 3.120192e-01 > Transition dipole moment: 0 -> 35 2.385017e-02 4.175860e-02 8.100839e-03 4.876715e-02 6.062110e-02 1.061398e-01 2.059028e-02 1.239538e-01 > Transition dipole moment: 0 -> 36 -2.711907e-02 -9.792680e-03 1.310970e-02 3.167341e-02 -6.892981e-02 -2.489051e-02 3.332154e-02 8.050578e-02 > Transition dipole moment: 0 -> 37 6.399381e-02 2.911628e-02 -2.958363e-03 7.036844e-02 1.626561e-01 7.400623e-02 -7.519411e-03 1.788588e-01 > Transition dipole moment: 0 -> 38 -6.913759e-03 -5.170018e-04 1.564571e-02 1.711302e-02 -1.757303e-02 -1.314088e-03 3.976743e-02 4.349697e-02 > Transition dipole moment: 0 -> 39 3.645328e-02 -1.441891e-02 2.420786e-03 3.927604e-02 9.265502e-02 -3.664923e-02 6.153025e-03 9.982975e-02 > Transition dipole moment: 0 -> 40 -6.434253e-01 -2.616913e-02 -1.592914e-02 6.441542e-01 -1.635424e+00 -6.651531e-02 -4.048784e-02 1.637277e+00 > Transition dipole moment: 0 -> 41 -1.200121e-02 -1.147101e-02 -1.657726e-01 1.666018e-01 -3.050403e-02 -2.915640e-02 -4.213519e-01 4.234596e-01 > Transition dipole moment: 0 -> 42 2.293322e-01 -1.492877e-01 -1.273742e-01 3.018349e-01 5.829045e-01 -3.794515e-01 -3.237531e-01 7.671879e-01 > Transition dipole moment: 0 -> 43 3.880953e-01 -1.247294e-02 2.141864e-02 3.888860e-01 9.864401e-01 -3.170305e-02 5.444077e-02 9.884498e-01 > Transition dipole moment: 0 -> 44 -1.305396e-02 1.110183e-01 -1.002028e-01 1.501202e-01 -3.317986e-02 2.821804e-01 -2.546903e-01 3.815676e-01 > Transition dipole moment: 0 -> 45 -1.199186e-02 1.076763e-01 1.159714e-01 1.587053e-01 -3.048026e-02 2.736859e-01 2.947700e-01 4.033887e-01 > Transition dipole moment: 0 -> 46 -4.733025e-02 9.260858e-02 5.010827e-01 5.117620e-01 -1.203015e-01 2.353876e-01 1.273625e+00 1.300770e+00 > Transition dipole moment: 0 -> 47 -4.369553e-01 -2.979710e-02 -1.727019e-02 4.383105e-01 -1.110630e+00 -7.573670e-02 -4.389646e-02 1.114074e+00 > Transition dipole moment: 0 -> 48 3.953597e-02 -1.351097e-02 -1.320065e-01 1.384607e-01 1.004904e-01 -3.434148e-02 -3.355271e-01 3.519320e-01 > Transition dipole moment: 0 -> 49 1.036153e-01 -1.400001e-01 -8.922844e-02 1.956984e-01 2.633640e-01 -3.558447e-01 -2.267961e-01 4.974159e-01 < Core repulsion: 2.189056e+01 5.956771e+02 > Core repulsion: 2.187415e+01 5.952307e+02 < (inc. core rep.): -1.185551e+01 -3.226074e+02 > (inc. core rep.): 3.870692e+00 1.053277e+02 < Atom coordinates: 0 C 1.220527e-03 4.081728e-02 -2.928698e-03 6.458752e-04 2.159958e-02 -1.549800e-03 < Atom coordinates: 1 C 2.824093e+00 -2.532313e-02 8.507548e-04 1.494446e+00 -1.340042e-02 4.502001e-04 < Atom coordinates: 2 H -6.601836e-01 1.970417e+00 -1.038971e-03 -3.493541e-01 1.042700e+00 -5.497999e-04 < Atom coordinates: 3 H -6.943877e-01 -9.805797e-01 -1.741477e+00 -3.674541e-01 -5.189004e-01 -9.215498e-01 < Atom coordinates: 4 H -6.979782e-01 -9.811466e-01 1.700848e+00 -3.693541e-01 -5.192004e-01 9.000502e-01 < Atom coordinates: 5 H 3.497284e+00 8.987406e-01 -1.669540e+00 1.850683e+00 4.755930e-01 -8.834823e-01 < Atom coordinates: 6 H 3.426518e+00 9.899775e-01 1.768651e+00 1.813235e+00 5.238735e-01 9.359300e-01 < Atom coordinates: 7 H 3.516111e+00 -1.962481e+00 -2.928698e-03 1.860646e+00 -1.038500e+00 -1.549800e-03 > Atom coordinates: 0 C 1.726483e-03 3.828884e-02 1.023135e-03 9.136155e-04 2.026158e-02 5.414196e-04 > Atom coordinates: 1 C 2.824599e+00 -2.785157e-02 4.802587e-03 1.494714e+00 -1.473842e-02 2.541420e-03 > Atom coordinates: 2 H -6.596777e-01 1.967888e+00 2.912861e-03 -3.490864e-01 1.041362e+00 1.541420e-03 > Atom coordinates: 3 H -6.938817e-01 -9.831081e-01 -1.737525e+00 -3.671864e-01 -5.202384e-01 -9.194586e-01 > Atom coordinates: 4 H -7.160905e-01 -9.951642e-01 1.622340e+00 -3.789388e-01 -5.266182e-01 8.585053e-01 > Atom coordinates: 5 H 3.501310e+00 9.831519e-01 -1.701053e+00 1.852814e+00 5.202616e-01 -9.001586e-01 > Atom coordinates: 6 H 3.427024e+00 9.874491e-01 1.772603e+00 1.813503e+00 5.225355e-01 9.380212e-01 > Atom coordinates: 7 H 3.516617e+00 -1.965010e+00 1.023135e-03 1.860914e+00 -1.039838e+00 5.414196e-04 < Energy of MO: 0 occ -1.268201e+00 -3.450978e+01 < Energy of MO: 1 occ -8.277445e-01 -2.252425e+01 < Energy of MO: 2 occ -5.659393e-01 -1.540012e+01 < Energy of MO: 3 occ -5.647861e-01 -1.536873e+01 < Energy of MO: 4 occ -4.990053e-01 -1.357873e+01 < Energy of MO: 5 occ -4.415262e-01 -1.201464e+01 < Energy of MO: 6 occ -4.376770e-01 -1.190989e+01 < Energy of MO: 7 unocc 1.453705e-01 3.955765e+00 < Energy of MO: 8 unocc 1.475806e-01 4.015903e+00 < Energy of MO: 9 unocc 1.506015e-01 4.098107e+00 < Energy of MO: 10 unocc 1.538925e-01 4.187661e+00 < Energy of MO: 11 unocc 1.733310e-01 4.716614e+00 < Energy of MO: 12 unocc 1.801290e-01 4.901600e+00 < Energy of MO: 13 unocc 1.834543e-01 4.992086e+00 > Energy of MO: 0 occ -3.485948e+00 -9.485823e+01 > Energy of MO: 1 occ -3.045338e+00 -8.286852e+01 > Energy of MO: 2 occ -2.765654e+00 -7.525787e+01 > Energy of MO: 3 occ -2.763433e+00 -7.519745e+01 > Energy of MO: 4 occ -2.667620e+00 -7.259021e+01 > Energy of MO: 5 occ -2.609859e+00 -7.101845e+01 > Energy of MO: 6 occ -2.548502e+00 -6.934884e+01 > Energy of MO: 7 unocc -2.486641e+00 -6.766548e+01 > Energy of MO: 8 unocc -2.464155e+00 -6.705359e+01 > Energy of MO: 9 unocc -2.462701e+00 -6.701405e+01 > Energy of MO: 10 unocc -2.396532e+00 -6.521347e+01 > Energy of MO: 11 unocc -2.059383e+00 -5.603910e+01 > Energy of MO: 12 unocc -2.000129e+00 -5.442671e+01 > Energy of MO: 13 unocc -1.981529e+00 -5.392059e+01 < Electronic energy(SCF): -1.212527e+01 -3.299479e+02 > Electronic energy(SCF): 3.964267e+00 1.078741e+02 < Core repulsion energy: 2.186739e+01 5.950468e+02 > Core repulsion energy: 2.187367e+01 5.952177e+02 < Total Dipole moment(SCF): -2.473722e-02 -5.090651e-03 2.676535e-02 3.679985e-02 -6.287575e-02 -1.293915e-02 6.803074e-02 9.353590e-02 > Total Dipole moment(SCF): 6.715396e+00 -1.588733e-01 -1.558894e-02 6.717293e+00 1.706884e+01 -4.038156e-01 -3.962314e-02 1.707366e+01 < Electronic Dipole moment(SCF): 1.350677e-02 5.285876e-02 7.799871e-03 5.511189e-02 3.433080e-02 1.343536e-01 1.982530e-02 1.400805e-01 > Electronic Dipole moment(SCF): 6.749046e+00 -1.523063e-01 5.985690e-03 6.750767e+00 1.715437e+01 -3.871240e-01 1.521411e-02 1.715874e+01 < Core Dipole moment: -3.824399e-02 -5.794942e-02 1.896548e-02 7.197518e-02 -9.720655e-02 -1.472928e-01 4.820544e-02 1.829427e-01 > Core Dipole moment: -3.365013e-02 -6.566979e-03 -2.157463e-02 4.050829e-02 -8.553012e-02 -1.669160e-02 -5.483725e-02 1.029618e-01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.178272e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.158607e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 4.174722e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 3.621348e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 3.776431e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 3.846551e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 3.984014e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 3.965720e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -7.514964e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.534711e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Excitation energies: 1 2.691650e-01 7.324411e+00 5.847014e-01 (5 -> 9) < Excitation energies: 2 2.861578e-01 7.786814e+00 8.071125e-01 (6 -> 7) < Excitation energies: 3 2.884261e-01 7.848537e+00 -6.160067e-01 (5 -> 7) < Excitation energies: 4 2.928599e-01 7.969189e+00 6.902511e-01 (6 -> 10) < Excitation energies: 5 2.964294e-01 8.066320e+00 5.613351e-01 (5 -> 10) < Excitation energies: 6 3.005722e-01 8.179052e+00 6.130289e-01 (5 -> 13) < Excitation energies: 7 3.232930e-01 8.797319e+00 -6.864021e-01 (6 -> 9) < Excitation energies: 8 3.247379e-01 8.836638e+00 -7.242629e-01 (4 -> 7) < Excitation energies: 9 3.363442e-01 9.152464e+00 8.087309e-01 (6 -> 11) < Excitation energies: 10 3.388833e-01 9.221559e+00 8.886670e-01 (5 -> 11) < Excitation energies: 11 3.417851e-01 9.300520e+00 5.600519e-01 (5 -> 7) < Excitation energies: 12 3.473690e-01 9.452467e+00 4.893938e-01 (6 -> 8) < Excitation energies: 13 3.492313e-01 9.503142e+00 6.890338e-01 (5 -> 12) < Excitation energies: 14 3.601584e-01 9.800488e+00 5.232161e-01 (6 -> 13) < Excitation energies: 15 3.629770e-01 9.877186e+00 5.014052e-01 (6 -> 12) < Excitation energies: 16 3.884728e-01 1.057097e+01 7.340988e-01 (4 -> 8) < Excitation energies: 17 3.933702e-01 1.070423e+01 9.009443e-01 (4 -> 9) < Excitation energies: 18 3.993364e-01 1.086658e+01 8.584574e-01 (4 -> 10) < Excitation energies: 19 4.034423e-01 1.097831e+01 8.489464e-01 (4 -> 12) < Excitation energies: 20 4.044708e-01 1.100630e+01 9.584261e-01 (4 -> 13) < Excitation energies: 21 4.123812e-01 1.122155e+01 7.889265e-01 (4 -> 11) < Excitation energies: 22 4.359766e-01 1.186362e+01 -6.401241e-01 (3 -> 7) < Excitation energies: 23 4.375206e-01 1.190564e+01 -6.358727e-01 (2 -> 7) < Excitation energies: 24 4.651633e-01 1.265784e+01 5.966297e-01 (3 -> 8) < Excitation energies: 25 4.686762e-01 1.275343e+01 5.740992e-01 (2 -> 8) < Excitation energies: 26 4.719067e-01 1.284134e+01 7.489641e-01 (3 -> 9) < Excitation energies: 27 4.742034e-01 1.290383e+01 8.383311e-01 (2 -> 9) < Excitation energies: 28 4.776619e-01 1.299795e+01 6.437097e-01 (3 -> 10) < Excitation energies: 29 4.810684e-01 1.309064e+01 6.377006e-01 (2 -> 10) < Excitation energies: 30 4.878657e-01 1.327561e+01 5.315094e-01 (3 -> 12) < Excitation energies: 31 4.906763e-01 1.335209e+01 6.090537e-01 (3 -> 11) < Excitation energies: 32 4.917555e-01 1.338146e+01 5.890215e-01 (2 -> 11) < Excitation energies: 33 4.961012e-01 1.349971e+01 7.016089e-01 (2 -> 12) < Excitation energies: 34 5.029363e-01 1.368570e+01 7.769955e-01 (2 -> 13) < Excitation energies: 35 5.050667e-01 1.374367e+01 7.469618e-01 (3 -> 13) < Excitation energies: 36 7.095800e-01 1.930881e+01 -7.897043e-01 (1 -> 7) < Excitation energies: 37 7.150647e-01 1.945806e+01 7.932359e-01 (1 -> 8) < Excitation energies: 38 7.167256e-01 1.950325e+01 9.542383e-01 (1 -> 9) < Excitation energies: 39 7.270817e-01 1.978506e+01 9.515783e-01 (1 -> 10) < Excitation energies: 40 7.447946e-01 2.026705e+01 7.285707e-01 (1 -> 12) < Excitation energies: 41 7.472117e-01 2.033283e+01 9.691153e-01 (1 -> 13) < Excitation energies: 42 7.476587e-01 2.034499e+01 7.148596e-01 (1 -> 11) < Excitation energies: 43 1.108454e+00 3.016282e+01 -6.401746e-01 (0 -> 7) < Excitation energies: 44 1.150103e+00 3.129613e+01 7.687769e-01 (0 -> 8) < Excitation energies: 45 1.153306e+00 3.138331e+01 9.578929e-01 (0 -> 9) < Excitation energies: 46 1.162817e+00 3.164211e+01 9.617169e-01 (0 -> 10) < Excitation energies: 47 1.172073e+00 3.189400e+01 8.460339e-01 (0 -> 11) < Excitation energies: 48 1.178713e+00 3.207467e+01 9.828701e-01 (0 -> 12) < Excitation energies: 49 1.181690e+00 3.215568e+01 9.896218e-01 (0 -> 13) > Excitation energies: 1 -5.065799e-02 -1.378485e+00 1.361641e-03 (6 -> 7) > Excitation energies: 2 -3.490301e-02 -9.497667e-01 8.920735e-02 (6 -> 7) > Excitation energies: 3 -1.852973e-02 -5.042237e-01 2.706355e-02 (6 -> 7) > Excitation energies: 4 2.351832e-02 6.399711e-01 9.719450e-01 (6 -> 7) > Excitation energies: 5 4.257377e-02 1.158501e+00 9.786927e-01 (6 -> 8) > Excitation energies: 6 4.558679e-02 1.240490e+00 9.785168e-01 (6 -> 9) > Excitation energies: 7 7.954712e-02 2.164605e+00 6.683516e-02 (6 -> 7) > Excitation energies: 8 8.219698e-02 2.236711e+00 6.390304e-02 (5 -> 7) > Excitation energies: 9 1.488167e-01 4.049540e+00 8.299752e-02 (6 -> 11) > Excitation energies: 10 1.871293e-01 5.092089e+00 5.151442e-02 (6 -> 8) > Excitation energies: 11 1.891609e-01 5.147371e+00 4.945014e-02 (6 -> 9) > Excitation energies: 12 2.034443e-01 5.536045e+00 1.874060e-01 (6 -> 10) > Excitation energies: 13 2.566807e-01 6.984693e+00 9.203241e-01 (5 -> 11) > Excitation energies: 14 2.745875e-01 7.471966e+00 4.612333e-02 (5 -> 11) > Excitation energies: 15 2.759204e-01 7.508236e+00 1.282117e-01 (5 -> 11) > Excitation energies: 16 2.981477e-01 8.113078e+00 1.090257e-01 (5 -> 12) > Excitation energies: 17 2.994960e-01 8.149766e+00 2.590706e-01 (5 -> 13) > Excitation energies: 18 2.996983e-01 8.155271e+00 7.945984e-02 (5 -> 12) > Excitation energies: 19 3.006229e-01 8.180432e+00 5.790070e-01 (5 -> 13) > Excitation energies: 20 3.011638e-01 8.195151e+00 2.470129e-01 (5 -> 12) > Excitation energies: 21 3.017987e-01 8.212426e+00 8.399658e-01 (5 -> 12) > Excitation energies: 22 3.404482e-01 9.264142e+00 5.410217e-01 (6 -> 11) > Excitation energies: 23 3.456700e-01 9.406236e+00 9.205185e-01 (6 -> 12) > Excitation energies: 24 3.647935e-01 9.926617e+00 8.943133e-02 (5 -> 10) > Excitation energies: 25 3.676511e-01 1.000438e+01 8.475533e-01 (6 -> 13) > Excitation energies: 26 4.113729e-01 1.119412e+01 5.793135e-01 (6 -> 11) > Excitation energies: 27 4.883311e-01 1.328827e+01 2.713414e-01 (4 -> 11) > Excitation energies: 28 5.342699e-01 1.453834e+01 1.722073e-01 (4 -> 12) > Excitation energies: 29 5.454668e-01 1.484303e+01 1.374901e-01 (4 -> 11) > Excitation energies: 30 5.499457e-01 1.496490e+01 6.982690e-02 (4 -> 12) > Excitation energies: 31 5.577022e-01 1.517597e+01 9.137967e-01 (4 -> 11) > Excitation energies: 32 5.876800e-01 1.599171e+01 9.078546e-01 (4 -> 12) > Excitation energies: 33 6.046750e-01 1.645418e+01 9.188795e-01 (4 -> 13) > Excitation energies: 34 6.983731e-01 1.900385e+01 9.082812e-01 (2 -> 11) > Excitation energies: 35 7.019138e-01 1.910020e+01 9.048662e-01 (3 -> 11) > Excitation energies: 36 7.591313e-01 2.065718e+01 7.810623e-01 (2 -> 12) > Excitation energies: 37 7.609889e-01 2.070773e+01 -7.769647e-01 (3 -> 12) > Excitation energies: 38 7.759321e-01 2.111436e+01 9.059797e-01 (2 -> 13) > Excitation energies: 39 7.797695e-01 2.121878e+01 9.019571e-01 (3 -> 13) > Excitation energies: 40 8.687389e-01 2.363978e+01 9.345026e-01 (1 -> 11) > Excitation energies: 41 8.952701e-01 2.436173e+01 9.404719e-01 (1 -> 12) > Excitation energies: 42 9.143542e-01 2.488104e+01 9.207427e-01 (1 -> 13) > Excitation energies: 43 9.727570e-01 2.647028e+01 9.701378e-01 (0 -> 7) > Excitation energies: 44 1.004038e+00 2.732148e+01 9.923361e-01 (0 -> 8) > Excitation energies: 45 1.005952e+00 2.737355e+01 9.920391e-01 (0 -> 9) > Excitation energies: 46 1.044516e+00 2.842296e+01 9.848584e-01 (0 -> 10) > Excitation energies: 47 1.379500e+00 3.753840e+01 9.849042e-01 (0 -> 11) > Excitation energies: 48 1.427692e+00 3.884980e+01 9.781607e-01 (0 -> 12) > Excitation energies: 49 1.445881e+00 3.934474e+01 9.768791e-01 (0 -> 13) < Total dipole moment: 0 -2.473722e-02 -5.090651e-03 2.676535e-02 3.679985e-02 -6.287575e-02 -1.293915e-02 6.803074e-02 9.353590e-02 < Total dipole moment: 1 -3.499409e-02 -3.554596e-02 7.107566e-02 8.683231e-02 -8.894613e-02 -9.034883e-02 1.806563e-01 2.207058e-01 < Total dipole moment: 2 3.893169e-02 1.303341e-02 3.706151e-02 5.530915e-02 9.895452e-02 3.312764e-02 9.420099e-02 1.405819e-01 < Total dipole moment: 3 -1.103526e-01 1.241757e-02 6.373426e-02 1.280388e-01 -2.804883e-01 3.156231e-02 1.619964e-01 3.254423e-01 < Total dipole moment: 4 1.162087e-01 6.665078e-02 -6.984359e-02 1.510791e-01 2.953730e-01 1.694094e-01 -1.775247e-01 3.840050e-01 < Total dipole moment: 5 2.752670e-02 5.823673e-02 -4.946602e-02 8.121652e-02 6.996590e-02 1.480230e-01 -1.257301e-01 2.064319e-01 < Total dipole moment: 6 -3.519183e-02 3.475373e-02 -1.446067e-02 5.153055e-02 -8.944873e-02 8.833518e-02 -3.675535e-02 1.309776e-01 < Total dipole moment: 7 -2.988728e-02 -5.112817e-02 8.268507e-02 1.017062e-01 -7.596590e-02 -1.299549e-01 2.101645e-01 2.585115e-01 < Total dipole moment: 8 -7.022176e-02 -2.389744e-02 4.321220e-02 8.584566e-02 -1.784859e-01 -6.074125e-02 1.098345e-01 2.181980e-01 < Total dipole moment: 9 2.776887e-03 2.452475e-02 6.940892e-02 7.366663e-02 7.058144e-03 6.233571e-02 1.764199e-01 1.872419e-01 < Total dipole moment: 10 -1.210737e-01 1.772421e-02 5.116783e-02 1.326316e-01 -3.077386e-01 4.505045e-02 1.300557e-01 3.371158e-01 < Total dipole moment: 11 -3.472833e-02 -4.625898e-02 5.767632e-02 8.168542e-02 -8.827062e-02 -1.175786e-01 1.465986e-01 2.076237e-01 < Total dipole moment: 12 -2.980860e-02 -2.179013e-02 9.181463e-02 9.896105e-02 -7.576593e-02 -5.538501e-02 2.333696e-01 2.515340e-01 < Total dipole moment: 13 3.522538e-02 2.088866e-02 3.571042e-03 4.110859e-02 8.953401e-02 5.309369e-02 9.076686e-03 1.044876e-01 < Total dipole moment: 14 4.270031e-02 4.636112e-02 -2.553213e-02 6.800411e-02 1.085334e-01 1.178382e-01 -6.489621e-02 1.728492e-01 < Total dipole moment: 15 8.000736e-02 3.584963e-02 -1.661631e-02 8.923270e-02 2.033585e-01 9.112068e-02 -4.223446e-02 2.268069e-01 < Total dipole moment: 16 -8.430487e-02 -1.472895e-02 8.776394e-02 1.225837e-01 -2.142816e-01 -3.743726e-02 2.230737e-01 3.115767e-01 < Total dipole moment: 17 -3.701170e-02 -1.498715e-01 4.313092e-02 1.602861e-01 -9.407438e-02 -3.809356e-01 1.096279e-01 4.074066e-01 < Total dipole moment: 18 5.851239e-02 5.191715e-02 -1.177483e-01 1.413639e-01 1.487237e-01 1.319603e-01 -2.992864e-01 3.593112e-01 < Total dipole moment: 19 8.150004e-02 -7.945702e-03 -4.669548e-02 9.426483e-02 2.071525e-01 -2.019596e-02 -1.186881e-01 2.395973e-01 < Total dipole moment: 20 -5.149653e-02 -2.792519e-03 -8.898647e-04 5.157986e-02 -1.308911e-01 -7.097878e-03 -2.261811e-03 1.311030e-01 < Total dipole moment: 21 -5.034269e-02 -1.940253e-02 3.243260e-02 6.295012e-02 -1.279584e-01 -4.931632e-02 8.243548e-02 1.600033e-01 < Total dipole moment: 22 -1.728816e-01 -2.869213e-02 8.290584e-02 1.938676e-01 -4.394213e-01 -7.292813e-02 2.107257e-01 4.927625e-01 < Total dipole moment: 23 -3.946926e-02 1.026503e-02 6.109409e-02 7.345530e-02 -1.003209e-01 2.609111e-02 1.552857e-01 1.867048e-01 < Total dipole moment: 24 -1.084050e-01 -2.479863e-02 9.055551e-02 1.434117e-01 -2.755380e-01 -6.303185e-02 2.301692e-01 3.645162e-01 < Total dipole moment: 25 -8.695442e-02 -2.255555e-02 8.482908e-02 1.235548e-01 -2.210161e-01 -5.733051e-02 2.156141e-01 3.140451e-01 < Total dipole moment: 26 -9.873652e-02 -1.003868e-01 6.658758e-02 1.557572e-01 -2.509632e-01 -2.551579e-01 1.692488e-01 3.958955e-01 < Total dipole moment: 27 -3.172949e-02 -1.138711e-01 6.845211e-02 1.365982e-01 -8.064833e-02 -2.894315e-01 1.739879e-01 3.471982e-01 < Total dipole moment: 28 8.708401e-04 3.631352e-02 -6.850434e-02 7.753887e-02 2.213455e-03 9.229979e-02 -1.741207e-01 1.970842e-01 < Total dipole moment: 29 2.999206e-03 5.831870e-02 -7.341352e-02 9.380624e-02 7.623224e-03 1.482314e-01 -1.865986e-01 2.384317e-01 < Total dipole moment: 30 -1.910636e-02 3.665525e-03 3.260435e-03 1.972611e-02 -4.856354e-02 9.316837e-03 8.287201e-03 5.013879e-02 < Total dipole moment: 31 -1.082679e-01 3.936971e-03 5.235909e-02 1.203283e-01 -2.751895e-01 1.000678e-02 1.330836e-01 3.058442e-01 < Total dipole moment: 32 -8.398362e-02 3.102625e-03 5.472452e-02 1.002878e-01 -2.134651e-01 7.886088e-03 1.390959e-01 2.549063e-01 < Total dipole moment: 33 4.160181e-02 4.337768e-03 -1.187287e-02 4.347979e-02 1.057413e-01 1.102551e-02 -3.017782e-02 1.105146e-01 < Total dipole moment: 34 -1.082224e-02 1.228959e-02 1.244622e-03 1.642267e-02 -2.750741e-02 3.123704e-02 3.163515e-03 4.174228e-02 < Total dipole moment: 35 -4.093553e-02 5.757961e-04 4.698597e-03 4.120832e-02 -1.040477e-01 1.463528e-03 1.194265e-02 1.047411e-01 < Total dipole moment: 36 -4.082232e-02 3.879660e-03 1.031479e-01 1.110000e-01 -1.037600e-01 9.861113e-03 2.621759e-01 2.821339e-01 < Total dipole moment: 37 -6.935413e-02 1.315089e-02 1.482736e-01 1.642193e-01 -1.762807e-01 3.342624e-02 3.768739e-01 4.174040e-01 < Total dipole moment: 38 -1.648410e-03 -1.421672e-01 1.026031e-01 1.753329e-01 -4.189841e-03 -3.613531e-01 2.607912e-01 4.456519e-01 < Total dipole moment: 39 8.087242e-02 8.981092e-02 -7.807314e-02 1.438811e-01 2.055572e-01 2.282766e-01 -1.984422e-01 3.657093e-01 < Total dipole moment: 40 5.689270e-02 1.423781e-02 4.924311e-02 7.657923e-02 1.446068e-01 3.618892e-02 1.251635e-01 1.946450e-01 < Total dipole moment: 41 -2.433034e-02 2.325933e-02 5.919257e-02 6.809349e-02 -6.184158e-02 5.911932e-02 1.504525e-01 1.730764e-01 < Total dipole moment: 42 3.794739e-02 1.481308e-02 5.696085e-02 7.002835e-02 9.645267e-02 3.765110e-02 1.447801e-01 1.779944e-01 < Total dipole moment: 43 -1.210613e-01 -1.853563e-02 8.313779e-02 1.480246e-01 -3.077071e-01 -4.711287e-02 2.113152e-01 3.762412e-01 < Total dipole moment: 44 -1.407657e-01 -1.374395e-02 1.176684e-01 1.839829e-01 -3.577908e-01 -3.493365e-02 2.990832e-01 4.676380e-01 < Total dipole moment: 45 -7.165954e-02 -1.658497e-01 7.343912e-02 1.950244e-01 -1.821404e-01 -4.215479e-01 1.866637e-01 4.957026e-01 < Total dipole moment: 46 1.302377e-02 6.515763e-02 -1.098178e-01 1.283553e-01 3.310313e-02 1.656142e-01 -2.791292e-01 3.262468e-01 < Total dipole moment: 47 -1.257148e-01 -1.059830e-02 7.938578e-02 1.490592e-01 -3.195352e-01 -2.693819e-02 2.017786e-01 3.788707e-01 < Total dipole moment: 48 7.862002e-02 -1.103500e-02 -2.695008e-02 8.384024e-02 1.998322e-01 -2.804818e-02 -6.850027e-02 2.131007e-01 < Total dipole moment: 49 -9.543955e-02 1.046889e-03 3.024508e-02 1.001228e-01 -2.425832e-01 2.660927e-03 7.687533e-02 2.544867e-01 > Total dipole moment: 0 6.715396e+00 -1.588733e-01 -1.558894e-02 6.717293e+00 1.706884e+01 -4.038156e-01 -3.962314e-02 1.707366e+01 > Total dipole moment: 1 6.715398e+00 -1.588733e-01 -1.558893e-02 6.717295e+00 1.706884e+01 -4.038157e-01 -3.962311e-02 1.707367e+01 > Total dipole moment: 2 6.724522e+00 -1.590283e-01 -1.552845e-02 6.726420e+00 1.709203e+01 -4.042097e-01 -3.946939e-02 1.709686e+01 > Total dipole moment: 3 6.717107e+00 -1.589188e-01 -1.558103e-02 6.719005e+00 1.707319e+01 -4.039314e-01 -3.960302e-02 1.707801e+01 > Total dipole moment: 4 7.797856e+00 -1.774155e-01 -8.463455e-03 7.799879e+00 1.982018e+01 -4.509453e-01 -2.151196e-02 1.982532e+01 > Total dipole moment: 5 7.862004e+00 -2.011923e-01 -9.400768e-03 7.864584e+00 1.998323e+01 -5.113799e-01 -2.389437e-02 1.998978e+01 > Total dipole moment: 6 7.852407e+00 -1.996518e-01 -1.343678e-02 7.854957e+00 1.995883e+01 -5.074643e-01 -3.415288e-02 1.996531e+01 > Total dipole moment: 7 6.721447e+00 -1.591491e-01 -1.560895e-02 6.723349e+00 1.708422e+01 -4.045167e-01 -3.967399e-02 1.708905e+01 > Total dipole moment: 8 6.726210e+00 -1.591050e-01 -1.559789e-02 6.728110e+00 1.709632e+01 -4.044047e-01 -3.964590e-02 1.710115e+01 > Total dipole moment: 9 6.711145e+00 -1.617552e-01 -1.650186e-02 6.713115e+00 1.705803e+01 -4.111407e-01 -4.194355e-02 1.706304e+01 > Total dipole moment: 10 6.718584e+00 -1.589790e-01 -1.557448e-02 6.720483e+00 1.707694e+01 -4.040843e-01 -3.958638e-02 1.708177e+01 > Total dipole moment: 11 6.718227e+00 -1.589366e-01 -1.558463e-02 6.720124e+00 1.707603e+01 -4.039766e-01 -3.961218e-02 1.708086e+01 > Total dipole moment: 12 6.678941e+00 -1.680454e-01 -1.796213e-02 6.681079e+00 1.697618e+01 -4.271290e-01 -4.565519e-02 1.698161e+01 > Total dipole moment: 13 6.614516e+00 -5.538623e-01 -1.317523e-01 6.638971e+00 1.681243e+01 -1.407778e+00 -3.348810e-01 1.687459e+01 > Total dipole moment: 14 6.715469e+00 -1.594150e-01 -1.587403e-02 6.717379e+00 1.706902e+01 -4.051927e-01 -4.034776e-02 1.707388e+01 > Total dipole moment: 15 6.716769e+00 -1.647028e-01 -1.780410e-02 6.718812e+00 1.707233e+01 -4.186329e-01 -4.525353e-02 1.707752e+01 > Total dipole moment: 16 6.720404e+00 -1.587348e-01 -1.518915e-02 6.722296e+00 1.708157e+01 -4.034638e-01 -3.860697e-02 1.708637e+01 > Total dipole moment: 17 6.704969e+00 -9.526716e-02 -1.874827e-02 6.705672e+00 1.704233e+01 -2.421450e-01 -4.765335e-02 1.704412e+01 > Total dipole moment: 18 6.717734e+00 -1.597056e-01 -1.538891e-02 6.719649e+00 1.707478e+01 -4.059312e-01 -3.911471e-02 1.707965e+01 > Total dipole moment: 19 6.594978e+00 5.455389e-02 -4.387078e-02 6.595349e+00 1.676276e+01 1.386622e-01 -1.115084e-01 1.676371e+01 > Total dipole moment: 20 6.714181e+00 -1.771374e-01 -1.534197e-02 6.716535e+00 1.706575e+01 -4.502385e-01 -3.899541e-02 1.707173e+01 > Total dipole moment: 21 6.855410e+00 -5.187638e-01 2.135916e-02 6.875043e+00 1.742472e+01 -1.318566e+00 5.428959e-02 1.747462e+01 > Total dipole moment: 22 6.542444e+00 -1.820971e-01 -5.501118e-02 6.545209e+00 1.662924e+01 -4.628447e-01 -1.398245e-01 1.663627e+01 > Total dipole moment: 23 6.512013e+00 -6.585780e-01 4.052836e-02 6.545355e+00 1.655189e+01 -1.673939e+00 1.030128e-01 1.663664e+01 > Total dipole moment: 24 6.710162e+00 -1.610401e-01 -1.618743e-02 6.712114e+00 1.705553e+01 -4.093232e-01 -4.114434e-02 1.706050e+01 > Total dipole moment: 25 6.433711e+00 7.681683e-01 -5.311992e-03 6.479410e+00 1.635287e+01 1.952490e+00 -1.350174e-02 1.646902e+01 > Total dipole moment: 26 6.452993e+00 -2.069756e-01 -6.546145e-02 6.456643e+00 1.640188e+01 -5.260797e-01 -1.663864e-01 1.641115e+01 > Total dipole moment: 27 6.626328e+00 -1.991653e-01 -2.880308e-02 6.629383e+00 1.684245e+01 -5.062279e-01 -7.321014e-02 1.685021e+01 > Total dipole moment: 28 6.654201e+00 -1.863989e-01 -1.498796e-02 6.656828e+00 1.691330e+01 -4.737789e-01 -3.809561e-02 1.691997e+01 > Total dipole moment: 29 6.693972e+00 -1.681399e-01 -1.830349e-02 6.696108e+00 1.701438e+01 -4.273691e-01 -4.652285e-02 1.701981e+01 > Total dipole moment: 30 6.708069e+00 -1.627749e-01 -1.548184e-02 6.710061e+00 1.705021e+01 -4.137327e-01 -3.935092e-02 1.705528e+01 > Total dipole moment: 31 5.733885e+00 -5.356906e-01 -1.331255e-01 5.760393e+00 1.457409e+01 -1.361590e+00 -3.383714e-01 1.464146e+01 > Total dipole moment: 32 6.076966e+00 -6.079354e-01 3.287150e-02 6.107387e+00 1.544611e+01 -1.545218e+00 8.355103e-02 1.552343e+01 > Total dipole moment: 33 5.896660e+00 7.690692e-01 -1.099501e-02 5.946611e+00 1.498782e+01 1.954779e+00 -2.794654e-02 1.511478e+01 > Total dipole moment: 34 5.357940e+00 -6.328455e-01 -1.512112e-01 5.397303e+00 1.361853e+01 -1.608533e+00 -3.843407e-01 1.371858e+01 > Total dipole moment: 35 5.361735e+00 -6.285081e-01 -1.511100e-01 5.400561e+00 1.362817e+01 -1.597509e+00 -3.840834e-01 1.372686e+01 > Total dipole moment: 36 5.772559e+00 -6.483856e-01 4.250089e-02 5.809014e+00 1.467238e+01 -1.648032e+00 1.080265e-01 1.476504e+01 > Total dipole moment: 37 5.779517e+00 -6.488952e-01 4.289684e-02 5.815989e+00 1.469007e+01 -1.649327e+00 1.090329e-01 1.478277e+01 > Total dipole moment: 38 5.614631e+00 8.687444e-01 -3.630906e-03 5.681444e+00 1.427097e+01 2.208128e+00 -9.228844e-03 1.444079e+01 > Total dipole moment: 39 5.619664e+00 8.736983e-01 -3.270890e-03 5.687177e+00 1.428376e+01 2.220720e+00 -8.313775e-03 1.445536e+01 > Total dipole moment: 40 6.058674e+00 -5.830167e-01 -1.385481e-01 6.088237e+00 1.539962e+01 -1.481881e+00 -3.521542e-01 1.547476e+01 > Total dipole moment: 41 6.387673e+00 -6.385709e-01 3.849214e-02 6.419628e+00 1.623585e+01 -1.623086e+00 9.783729e-02 1.631707e+01 > Total dipole moment: 42 6.244110e+00 7.546091e-01 -1.001075e-02 6.289550e+00 1.587095e+01 1.918025e+00 -2.544478e-02 1.598645e+01 > Total dipole moment: 43 7.386675e+00 -1.599105e-01 -1.604170e-02 7.388423e+00 1.877506e+01 -4.064520e-01 -4.077395e-02 1.877950e+01 > Total dipole moment: 44 7.450953e+00 -1.754291e-01 -1.232140e-02 7.453028e+00 1.893844e+01 -4.458965e-01 -3.131788e-02 1.894371e+01 > Total dipole moment: 45 7.447903e+00 -1.738153e-01 -1.660532e-02 7.449950e+00 1.893069e+01 -4.417944e-01 -4.220653e-02 1.893589e+01 > Total dipole moment: 46 5.313158e+00 -3.238130e-01 -9.191656e-02 5.323810e+00 1.350470e+01 -8.230507e-01 -2.336286e-01 1.353178e+01 > Total dipole moment: 47 5.706988e+00 -6.399029e-01 -1.523032e-01 5.744770e+00 1.450572e+01 -1.626471e+00 -3.871162e-01 1.460175e+01 > Total dipole moment: 48 6.121626e+00 -6.613731e-01 4.143562e-02 6.157389e+00 1.555962e+01 -1.681043e+00 1.053189e-01 1.565052e+01 > Total dipole moment: 49 5.965066e+00 8.567221e-01 -5.230454e-03 6.026277e+00 1.516169e+01 2.177571e+00 -1.329449e-02 1.531727e+01 < Electronic dipole moment: 0 1.350677e-02 5.285876e-02 7.799871e-03 5.511189e-02 3.433080e-02 1.343536e-01 1.982530e-02 1.400805e-01 < Electronic dipole moment: 1 3.249901e-03 2.240346e-02 5.211018e-02 5.681503e-02 8.260427e-03 5.694392e-02 1.324509e-01 1.444094e-01 < Electronic dipole moment: 2 7.717569e-02 7.098283e-02 1.809604e-02 1.064054e-01 1.961611e-01 1.804204e-01 4.599555e-02 2.704557e-01 < Electronic dipole moment: 3 -7.210859e-02 7.036698e-02 4.476878e-02 1.102516e-01 -1.832818e-01 1.788551e-01 1.137909e-01 2.802315e-01 < Electronic dipole moment: 4 1.544527e-01 1.246002e-01 -8.880907e-02 2.174118e-01 3.925796e-01 3.167022e-01 -2.257302e-01 5.526057e-01 < Electronic dipole moment: 5 6.577069e-02 1.161861e-01 -6.843150e-02 1.500262e-01 1.671725e-01 2.953158e-01 -1.739356e-01 3.813288e-01 < Electronic dipole moment: 6 3.052163e-03 9.270314e-02 -3.342614e-02 9.859257e-02 7.757827e-03 2.356279e-01 -8.496080e-02 2.505974e-01 < Electronic dipole moment: 7 8.356713e-03 6.821241e-03 6.371959e-02 6.462624e-02 2.124065e-02 1.733787e-02 1.619591e-01 1.642635e-01 < Electronic dipole moment: 8 -3.197777e-02 3.405197e-02 2.424673e-02 5.263096e-02 -8.127939e-02 8.655150e-02 6.162904e-02 1.337746e-01 < Electronic dipole moment: 9 4.102088e-02 8.247417e-02 5.044345e-02 1.050202e-01 1.042647e-01 2.096285e-01 1.282145e-01 2.669348e-01 < Electronic dipole moment: 10 -8.282968e-02 7.567362e-02 3.220235e-02 1.167229e-01 -2.105321e-01 1.923432e-01 8.185023e-02 2.966802e-01 < Electronic dipole moment: 11 3.515665e-03 1.169044e-02 3.871084e-02 4.059009e-02 8.935932e-03 2.971413e-02 9.839316e-02 1.031697e-01 < Electronic dipole moment: 12 8.435389e-03 3.615928e-02 7.284916e-02 8.176582e-02 2.144062e-02 9.190774e-02 1.851641e-01 2.078280e-01 < Electronic dipole moment: 13 7.346938e-02 7.883808e-02 -1.539443e-02 1.088585e-01 1.867406e-01 2.003864e-01 -3.912876e-02 2.766908e-01 < Electronic dipole moment: 14 8.094430e-02 1.043105e-01 -4.449760e-02 1.393295e-01 2.057399e-01 2.651310e-01 -1.131017e-01 3.541403e-01 < Electronic dipole moment: 15 1.182513e-01 9.379904e-02 -3.558179e-02 1.550732e-01 3.005650e-01 2.384134e-01 -9.043990e-02 3.941569e-01 < Electronic dipole moment: 16 -4.606087e-02 4.322047e-02 6.879846e-02 9.339615e-02 -1.170751e-01 1.098555e-01 1.748683e-01 2.373894e-01 < Electronic dipole moment: 17 1.232293e-03 -9.192213e-02 2.416544e-02 9.505349e-02 3.132177e-03 -2.336428e-01 6.142244e-02 2.416019e-01 < Electronic dipole moment: 18 9.675638e-02 1.098666e-01 -1.367138e-01 2.003075e-01 2.459302e-01 2.792530e-01 -3.474918e-01 5.091311e-01 < Electronic dipole moment: 19 1.197440e-01 5.000371e-02 -6.566096e-02 1.454317e-01 3.043590e-01 1.270968e-01 -1.668935e-01 3.696505e-01 < Electronic dipole moment: 20 -1.325254e-02 5.515690e-02 -1.985534e-02 6.010114e-02 -3.368459e-02 1.401949e-01 -5.046725e-02 1.527619e-01 < Electronic dipole moment: 21 -1.209869e-02 3.854689e-02 1.346713e-02 4.258643e-02 -3.075182e-02 9.797643e-02 3.423003e-02 1.082439e-01 < Electronic dipole moment: 22 -1.346376e-01 2.925729e-02 6.394036e-02 1.518935e-01 -3.422147e-01 7.436462e-02 1.625202e-01 3.860749e-01 < Electronic dipole moment: 23 -1.225269e-03 6.821445e-02 4.212861e-02 8.018436e-02 -3.114323e-03 1.733839e-01 1.070803e-01 2.038084e-01 < Electronic dipole moment: 24 -7.016097e-02 3.315078e-02 7.159004e-02 1.055778e-01 -1.783314e-01 8.426090e-02 1.819638e-01 2.683520e-01 < Electronic dipole moment: 25 -4.871043e-02 3.539386e-02 6.586361e-02 8.923814e-02 -1.238096e-01 8.996224e-02 1.674086e-01 2.268208e-01 < Electronic dipole moment: 26 -6.049252e-02 -4.243740e-02 4.762210e-02 8.790986e-02 -1.537567e-01 -1.078651e-01 1.210433e-01 2.234446e-01 < Electronic dipole moment: 27 6.514504e-03 -5.592169e-02 4.948663e-02 7.495732e-02 1.655822e-02 -1.421388e-01 1.257825e-01 1.905226e-01 < Electronic dipole moment: 28 3.911483e-02 9.426294e-02 -8.746982e-02 1.344115e-01 9.942001e-02 2.395925e-01 -2.223262e-01 3.416399e-01 < Electronic dipole moment: 29 4.124320e-02 1.162681e-01 -9.237899e-02 1.541206e-01 1.048298e-01 2.955241e-01 -2.348040e-01 3.917355e-01 < Electronic dipole moment: 30 1.913763e-02 6.161494e-02 -1.570504e-02 6.640255e-02 4.864301e-02 1.566096e-01 -3.991824e-02 1.687785e-01 < Electronic dipole moment: 31 -7.002388e-02 6.188639e-02 3.339362e-02 9.923911e-02 -1.779830e-01 1.572995e-01 8.487812e-02 2.522407e-01 < Electronic dipole moment: 32 -4.573963e-02 6.105204e-02 3.575904e-02 8.425067e-02 -1.162586e-01 1.551788e-01 9.089044e-02 2.141439e-01 < Electronic dipole moment: 33 7.984580e-02 6.228718e-02 -3.083834e-02 1.058586e-01 2.029478e-01 1.583183e-01 -7.838327e-02 2.690658e-01 < Electronic dipole moment: 34 2.742175e-02 7.023901e-02 -1.772085e-02 7.745643e-02 6.969915e-02 1.785298e-01 -4.504193e-02 1.968747e-01 < Electronic dipole moment: 35 -2.691533e-03 5.852521e-02 -1.426688e-02 6.029916e-02 -6.841197e-03 1.487563e-01 -3.626280e-02 1.532652e-01 < Electronic dipole moment: 36 -2.578332e-03 6.182907e-02 8.418242e-02 1.044804e-01 -6.553467e-03 1.571539e-01 2.139704e-01 2.655628e-01 < Electronic dipole moment: 37 -3.111014e-02 7.110031e-02 1.293081e-01 1.508101e-01 -7.907411e-02 1.807190e-01 3.286684e-01 3.833210e-01 < Electronic dipole moment: 38 3.659558e-02 -8.421779e-02 8.363766e-02 1.242060e-01 9.301671e-02 -2.140603e-01 2.125858e-01 3.157002e-01 < Electronic dipole moment: 39 1.191164e-01 1.477603e-01 -9.703861e-02 2.131627e-01 3.027638e-01 3.755694e-01 -2.466476e-01 5.418056e-01 < Electronic dipole moment: 40 9.513669e-02 7.218723e-02 3.027764e-02 1.232020e-01 2.418134e-01 1.834817e-01 7.695809e-02 3.131482e-01 < Electronic dipole moment: 41 1.391365e-02 8.120874e-02 4.022710e-02 9.168789e-02 3.536498e-02 2.064121e-01 1.022471e-01 2.330474e-01 < Electronic dipole moment: 42 7.619139e-02 7.276249e-02 3.799537e-02 1.119962e-01 1.936592e-01 1.849438e-01 9.657463e-02 2.846661e-01 < Electronic dipole moment: 43 -8.281729e-02 3.941379e-02 6.417231e-02 1.119385e-01 -2.105006e-01 1.001799e-01 1.631098e-01 2.845194e-01 < Electronic dipole moment: 44 -1.025217e-01 4.420546e-02 9.870288e-02 1.490204e-01 -2.605842e-01 1.123591e-01 2.508777e-01 3.787721e-01 < Electronic dipole moment: 45 -3.341555e-02 -1.079002e-01 5.447364e-02 1.254051e-01 -8.493386e-02 -2.742551e-01 1.384582e-01 3.187480e-01 < Electronic dipole moment: 46 5.126776e-02 1.231070e-01 -1.287833e-01 1.853884e-01 1.303097e-01 3.129070e-01 -3.273346e-01 4.712105e-01 < Electronic dipole moment: 47 -8.747080e-02 4.735112e-02 6.042031e-02 1.163782e-01 -2.223287e-01 1.203546e-01 1.535731e-01 2.958039e-01 < Electronic dipole moment: 48 1.168640e-01 4.691441e-02 -4.591555e-02 1.340388e-01 2.970388e-01 1.192446e-01 -1.167057e-01 3.406927e-01 < Electronic dipole moment: 49 -5.719555e-02 5.899630e-02 1.127960e-02 8.294049e-02 -1.453766e-01 1.499537e-01 2.866989e-02 2.108137e-01 > Electronic dipole moment: 0 6.749046e+00 -1.523063e-01 5.985690e-03 6.750767e+00 1.715437e+01 -3.871240e-01 1.521411e-02 1.715874e+01 > Electronic dipole moment: 1 6.749048e+00 -1.523063e-01 5.985704e-03 6.750769e+00 1.715437e+01 -3.871241e-01 1.521414e-02 1.715875e+01 > Electronic dipole moment: 2 6.758172e+00 -1.524613e-01 6.046179e-03 6.759894e+00 1.717756e+01 -3.875181e-01 1.536786e-02 1.718194e+01 > Electronic dipole moment: 3 6.750758e+00 -1.523518e-01 5.993604e-03 6.752479e+00 1.715872e+01 -3.872398e-01 1.523423e-02 1.716309e+01 > Electronic dipole moment: 4 7.831506e+00 -1.708485e-01 1.311117e-02 7.833381e+00 1.990571e+01 -4.342537e-01 3.332529e-02 1.991047e+01 > Electronic dipole moment: 5 7.895655e+00 -1.946253e-01 1.217386e-02 7.898062e+00 2.006876e+01 -4.946883e-01 3.094288e-02 2.007488e+01 > Electronic dipole moment: 6 7.886058e+00 -1.930848e-01 8.137854e-03 7.888425e+00 2.004436e+01 -4.907727e-01 2.068437e-02 2.005038e+01 > Electronic dipole moment: 7 6.755097e+00 -1.525821e-01 5.965683e-03 6.756823e+00 1.716975e+01 -3.878251e-01 1.516326e-02 1.717413e+01 > Electronic dipole moment: 8 6.759860e+00 -1.525380e-01 5.976736e-03 6.761584e+00 1.718185e+01 -3.877131e-01 1.519135e-02 1.718623e+01 > Electronic dipole moment: 9 6.744795e+00 -1.551882e-01 5.072769e-03 6.746582e+00 1.714356e+01 -3.944492e-01 1.289370e-02 1.714811e+01 > Electronic dipole moment: 10 6.752234e+00 -1.524120e-01 6.000153e-03 6.753957e+00 1.716247e+01 -3.873927e-01 1.525087e-02 1.716685e+01 > Electronic dipole moment: 11 6.751877e+00 -1.523696e-01 5.990003e-03 6.753598e+00 1.716156e+01 -3.872850e-01 1.522507e-02 1.716594e+01 > Electronic dipole moment: 12 6.712591e+00 -1.614785e-01 3.612499e-03 6.714534e+00 1.706171e+01 -4.104374e-01 9.182059e-03 1.706665e+01 > Electronic dipole moment: 13 6.648166e+00 -5.472953e-01 -1.101776e-01 6.671565e+00 1.689796e+01 -1.391086e+00 -2.800437e-01 1.695743e+01 > Electronic dipole moment: 14 6.749119e+00 -1.528480e-01 5.700601e-03 6.750852e+00 1.715455e+01 -3.885011e-01 1.448949e-02 1.715896e+01 > Electronic dipole moment: 15 6.750419e+00 -1.581358e-01 3.770526e-03 6.752273e+00 1.715786e+01 -4.019413e-01 9.583723e-03 1.716257e+01 > Electronic dipole moment: 16 6.754054e+00 -1.521678e-01 6.385482e-03 6.755771e+00 1.716710e+01 -3.867722e-01 1.623028e-02 1.717146e+01 > Electronic dipole moment: 17 6.738619e+00 -8.870018e-02 2.826363e-03 6.739204e+00 1.712786e+01 -2.254534e-01 7.183899e-03 1.712935e+01 > Electronic dipole moment: 18 6.751384e+00 -1.531386e-01 6.185722e-03 6.753123e+00 1.716031e+01 -3.892396e-01 1.572254e-02 1.716473e+01 > Electronic dipole moment: 19 6.628628e+00 6.112086e-02 -2.229615e-02 6.628947e+00 1.684830e+01 1.553538e-01 -5.667117e-02 1.684911e+01 > Electronic dipole moment: 20 6.747831e+00 -1.705705e-01 6.232658e-03 6.749990e+00 1.715128e+01 -4.335469e-01 1.584184e-02 1.715677e+01 > Electronic dipole moment: 21 6.889060e+00 -5.121969e-01 4.293379e-02 6.908208e+00 1.751025e+01 -1.301875e+00 1.091268e-01 1.755892e+01 > Electronic dipole moment: 22 6.576094e+00 -1.755301e-01 -3.343655e-02 6.578521e+00 1.671477e+01 -4.461531e-01 -8.498725e-02 1.672094e+01 > Electronic dipole moment: 23 6.545663e+00 -6.520110e-01 6.210299e-02 6.578349e+00 1.663742e+01 -1.657247e+00 1.578501e-01 1.672050e+01 > Electronic dipole moment: 24 6.743813e+00 -1.544731e-01 5.387204e-03 6.745584e+00 1.714107e+01 -3.926316e-01 1.369291e-02 1.714557e+01 > Electronic dipole moment: 25 6.467361e+00 7.747353e-01 1.626264e-02 6.513620e+00 1.643840e+01 1.969181e+00 4.133551e-02 1.655597e+01 > Electronic dipole moment: 26 6.486643e+00 -2.004086e-01 -4.388682e-02 6.489887e+00 1.648741e+01 -5.093881e-01 -1.115492e-01 1.649565e+01 > Electronic dipole moment: 27 6.659978e+00 -1.925983e-01 -7.228451e-03 6.662766e+00 1.692798e+01 -4.895363e-01 -1.837289e-02 1.693507e+01 > Electronic dipole moment: 28 6.687851e+00 -1.798320e-01 6.586667e-03 6.690272e+00 1.699883e+01 -4.570873e-01 1.674164e-02 1.700498e+01 > Electronic dipole moment: 29 6.727622e+00 -1.615729e-01 3.271136e-03 6.729563e+00 1.709991e+01 -4.106775e-01 8.314399e-03 1.710485e+01 > Electronic dipole moment: 30 6.741719e+00 -1.562080e-01 6.092788e-03 6.743531e+00 1.713574e+01 -3.970411e-01 1.548633e-02 1.714035e+01 > Electronic dipole moment: 31 5.767535e+00 -5.291236e-01 -1.115509e-01 5.792830e+00 1.465962e+01 -1.344898e+00 -2.835342e-01 1.472391e+01 > Electronic dipole moment: 32 6.110616e+00 -6.013684e-01 5.444613e-02 6.140377e+00 1.553164e+01 -1.528526e+00 1.383883e-01 1.560729e+01 > Electronic dipole moment: 33 5.930310e+00 7.756362e-01 1.057962e-02 5.980828e+00 1.507335e+01 1.971471e+00 2.689071e-02 1.520175e+01 > Electronic dipole moment: 34 5.391590e+00 -6.262786e-01 -1.296366e-01 5.429390e+00 1.370406e+01 -1.591842e+00 -3.295035e-01 1.380013e+01 > Electronic dipole moment: 35 5.395385e+00 -6.219411e-01 -1.295354e-01 5.432658e+00 1.371370e+01 -1.580817e+00 -3.292461e-01 1.380844e+01 > Electronic dipole moment: 36 5.806209e+00 -6.418186e-01 6.407552e-02 5.841926e+00 1.475791e+01 -1.631341e+00 1.628638e-01 1.484870e+01 > Electronic dipole moment: 37 5.813168e+00 -6.423283e-01 6.447147e-02 5.848902e+00 1.477560e+01 -1.632636e+00 1.638702e-01 1.486643e+01 > Electronic dipole moment: 38 5.648281e+00 8.753113e-01 1.794372e-02 5.715730e+00 1.435650e+01 2.224820e+00 4.560841e-02 1.452794e+01 > Electronic dipole moment: 39 5.653314e+00 8.802653e-01 1.830374e-02 5.721465e+00 1.436929e+01 2.237412e+00 4.652347e-02 1.454252e+01 > Electronic dipole moment: 40 6.092324e+00 -5.764497e-01 -1.169735e-01 6.120652e+00 1.548515e+01 -1.465189e+00 -2.973169e-01 1.555715e+01 > Electronic dipole moment: 41 6.421323e+00 -6.320039e-01 6.006677e-02 6.452629e+00 1.632138e+01 -1.606394e+00 1.526745e-01 1.640095e+01 > Electronic dipole moment: 42 6.277760e+00 7.611760e-01 1.156388e-02 6.323748e+00 1.595648e+01 1.934717e+00 2.939247e-02 1.607337e+01 > Electronic dipole moment: 43 7.420325e+00 -1.533435e-01 5.532925e-03 7.421912e+00 1.886059e+01 -3.897604e-01 1.406330e-02 1.886462e+01 > Electronic dipole moment: 44 7.484603e+00 -1.688622e-01 9.253230e-03 7.486513e+00 1.902397e+01 -4.292049e-01 2.351937e-02 1.902882e+01 > Electronic dipole moment: 45 7.481554e+00 -1.672483e-01 4.969306e-03 7.483424e+00 1.901622e+01 -4.251028e-01 1.263072e-02 1.902097e+01 > Electronic dipole moment: 46 5.346808e+00 -3.172460e-01 -7.034193e-02 5.356673e+00 1.359023e+01 -8.063591e-01 -1.787914e-01 1.361531e+01 > Electronic dipole moment: 47 5.740638e+00 -6.333359e-01 -1.307286e-01 5.776948e+00 1.459125e+01 -1.609780e+00 -3.322789e-01 1.468354e+01 > Electronic dipole moment: 48 6.155276e+00 -6.548061e-01 6.301025e-02 6.190328e+00 1.564515e+01 -1.664352e+00 1.601561e-01 1.573425e+01 > Electronic dipole moment: 49 5.998716e+00 8.632891e-01 1.634418e-02 6.060538e+00 1.524722e+01 2.194262e+00 4.154276e-02 1.540436e+01 < Transition dipole moment: 0 -> 1 -1.034246e-01 -1.177511e-01 -8.204567e-02 1.768996e-01 -2.628791e-01 -2.992935e-01 -2.085393e-01 4.496339e-01 < Transition dipole moment: 0 -> 2 -1.144361e-01 -2.859516e-01 -1.321022e+00 1.356453e+00 -2.908676e-01 -7.268165e-01 -3.357704e+00 3.447759e+00 < Transition dipole moment: 0 -> 3 1.538229e-01 1.299995e+00 -2.699943e-01 1.336617e+00 3.909789e-01 3.304259e+00 -6.862571e-01 3.397343e+00 < Transition dipole moment: 0 -> 4 6.400098e-03 -6.329902e-02 2.015093e-01 2.113143e-01 1.626743e-02 -1.608901e-01 5.121857e-01 5.371075e-01 < Transition dipole moment: 0 -> 5 -6.361793e-02 -7.340469e-02 -1.499964e-01 1.787020e-01 -1.617007e-01 -1.865762e-01 -3.812530e-01 4.542154e-01 < Transition dipole moment: 0 -> 6 1.309307e-02 -5.038114e-02 6.409666e-02 8.257160e-02 3.327927e-02 -1.280561e-01 1.629175e-01 2.098761e-01 < Transition dipole moment: 0 -> 7 -3.831442e-02 -3.424918e-02 1.444767e-01 1.533445e-01 -9.738556e-02 -8.705275e-02 3.672233e-01 3.897628e-01 < Transition dipole moment: 0 -> 8 1.533597e+00 -2.860780e-01 -1.516621e-01 1.567406e+00 3.898015e+00 -7.271379e-01 -3.854867e-01 3.983949e+00 < Transition dipole moment: 0 -> 9 -1.600855e-01 -1.226757e-01 -6.811610e-01 7.103922e-01 -4.068968e-01 -3.118105e-01 -1.731339e+00 1.805637e+00 < Transition dipole moment: 0 -> 10 -1.625732e-01 -5.944126e-01 1.158167e-01 6.270326e-01 -4.132199e-01 -1.510846e+00 2.943766e-01 1.593758e+00 < Transition dipole moment: 0 -> 11 7.031408e-02 1.743859e-01 -6.266556e-02 1.981956e-01 1.787206e-01 4.432449e-01 -1.592800e-01 5.037630e-01 < Transition dipole moment: 0 -> 12 -5.956327e-02 -6.323369e-02 -2.018340e-01 2.197345e-01 -1.513948e-01 -1.607240e-01 -5.130109e-01 5.585095e-01 < Transition dipole moment: 0 -> 13 9.656737e-03 -2.847190e-02 7.011119e-02 7.628552e-02 2.454498e-02 -7.236837e-02 1.782049e-01 1.938985e-01 < Transition dipole moment: 0 -> 14 6.297123e-03 1.796989e-02 -5.205520e-03 1.974001e-02 1.600569e-02 4.567491e-02 -1.323112e-02 5.017411e-02 < Transition dipole moment: 0 -> 15 -9.645541e-04 1.844958e-03 -9.713889e-03 9.934479e-03 -2.451652e-03 4.689415e-03 -2.469025e-02 2.525093e-02 < Transition dipole moment: 0 -> 16 2.789934e-02 -1.365983e-01 -5.869222e-01 6.032538e-01 7.091307e-02 -3.471982e-01 -1.491808e+00 1.533319e+00 < Transition dipole moment: 0 -> 17 3.523866e-03 -6.499421e-01 1.489922e-01 6.668101e-01 8.956777e-03 -1.651988e+00 3.787005e-01 1.694863e+00 < Transition dipole moment: 0 -> 18 -1.810084e-02 9.776992e-03 -3.441226e-03 2.085838e-02 -4.600775e-02 2.485064e-02 -8.746726e-03 5.301672e-02 < Transition dipole moment: 0 -> 19 -8.241570e-02 -3.147858e-02 6.996568e-02 1.125986e-01 -2.094799e-01 -8.001059e-02 1.778351e-01 2.861972e-01 < Transition dipole moment: 0 -> 20 4.898089e-03 5.743028e-02 -1.082991e-02 5.864738e-02 1.244970e-02 1.459733e-01 -2.752689e-02 1.490668e-01 < Transition dipole moment: 0 -> 21 3.924934e-01 7.892660e-02 6.550142e-02 4.056734e-01 9.976188e-01 2.006115e-01 1.664880e-01 1.031119e+00 < Transition dipole moment: 0 -> 22 -2.658082e-02 7.891303e-03 -5.062098e-04 2.773209e-02 -6.756171e-02 2.005770e-02 -1.286657e-03 7.048795e-02 < Transition dipole moment: 0 -> 23 -2.809889e-02 -4.106212e-04 9.946012e-03 2.981006e-02 -7.142028e-02 -1.043695e-03 2.528025e-02 7.576963e-02 < Transition dipole moment: 0 -> 24 -3.642107e-05 -1.572251e-02 -1.297820e-01 1.307308e-01 -9.257315e-05 -3.996264e-02 -3.298729e-01 3.322847e-01 < Transition dipole moment: 0 -> 25 1.449327e-03 -5.168553e-02 1.205186e-01 1.311421e-01 3.683824e-03 -1.313715e-01 3.063279e-01 3.333299e-01 < Transition dipole moment: 0 -> 26 9.428948e-03 -1.079166e-01 -1.177407e-01 1.599930e-01 2.396600e-02 -2.742966e-01 -2.992671e-01 4.066618e-01 < Transition dipole moment: 0 -> 27 7.900952e-03 7.883630e-02 2.508969e-02 8.310884e-02 2.008222e-02 2.003819e-01 6.377165e-02 2.112417e-01 < Transition dipole moment: 0 -> 28 -5.405092e-02 2.602982e-01 6.900413e-01 7.394820e-01 -1.373838e-01 6.616122e-01 1.753910e+00 1.879576e+00 < Transition dipole moment: 0 -> 29 -4.382705e-02 5.756878e-01 -2.585906e-01 6.326187e-01 -1.113973e-01 1.463253e+00 -6.572720e-01 1.607957e+00 < Transition dipole moment: 0 -> 30 -1.513147e-01 -2.063637e-01 -1.645781e-01 3.042500e-01 -3.846037e-01 -5.245244e-01 -4.183159e-01 7.733266e-01 < Transition dipole moment: 0 -> 31 -1.132424e-02 -3.917168e-03 1.013536e-01 1.020595e-01 -2.878335e-02 -9.956449e-03 2.576153e-01 2.594094e-01 < Transition dipole moment: 0 -> 32 -6.306360e-03 -8.894748e-04 4.654374e-02 4.697746e-02 -1.602917e-02 -2.260820e-03 1.183024e-01 1.194048e-01 < Transition dipole moment: 0 -> 33 -9.292644e-03 -1.883291e-01 1.238983e-01 2.256214e-01 -2.361955e-02 -4.786849e-01 3.149182e-01 5.734724e-01 < Transition dipole moment: 0 -> 34 1.972912e-02 3.507856e-01 -6.355776e-02 3.570426e-01 5.014643e-02 8.916084e-01 -1.615477e-01 9.075119e-01 < Transition dipole moment: 0 -> 35 -3.410345e-03 -3.217028e-02 -2.528014e-01 2.548630e-01 -8.668233e-03 -8.176871e-02 -6.425573e-01 6.477972e-01 < Transition dipole moment: 0 -> 36 -5.031876e-02 -4.508037e-03 -1.050846e-03 5.053123e-02 -1.278976e-01 -1.145829e-02 -2.670986e-03 1.284376e-01 < Transition dipole moment: 0 -> 37 -2.507290e-02 1.623207e-03 3.874647e-03 2.542239e-02 -6.372897e-02 4.125782e-03 9.848373e-03 6.461729e-02 < Transition dipole moment: 0 -> 38 6.011935e-02 7.090157e-03 -1.865881e-03 6.056475e-02 1.528082e-01 1.802138e-02 -4.742599e-03 1.539403e-01 < Transition dipole moment: 0 -> 39 1.075702e+00 -3.519867e-02 -1.317100e-02 1.076358e+00 2.734162e+00 -8.946611e-02 -3.347736e-02 2.735830e+00 < Transition dipole moment: 0 -> 40 -9.427517e-02 -3.293323e-03 -1.035313e-02 9.489911e-02 -2.396236e-01 -8.370795e-03 -2.631502e-02 2.412095e-01 < Transition dipole moment: 0 -> 41 7.636499e-02 -1.492923e-03 8.921621e-04 7.638479e-02 1.941005e-01 -3.794633e-03 2.267650e-03 1.941508e-01 < Transition dipole moment: 0 -> 42 -7.221378e-02 1.047948e-02 4.842015e-03 7.313067e-02 -1.835492e-01 2.663618e-02 1.230718e-02 1.858797e-01 < Transition dipole moment: 0 -> 43 1.038502e+00 -1.397401e-02 6.497921e-03 1.038617e+00 2.639610e+00 -3.551840e-02 1.651607e-02 2.639900e+00 < Transition dipole moment: 0 -> 44 -1.293768e-01 -7.684017e-02 -2.331096e-01 2.774578e-01 -3.288431e-01 -1.953083e-01 -5.925056e-01 7.052276e-01 < Transition dipole moment: 0 -> 45 -1.215259e-01 -2.027882e-01 6.893499e-02 2.462592e-01 -3.088880e-01 -5.154362e-01 1.752153e-01 6.259287e-01 < Transition dipole moment: 0 -> 46 4.452928e-02 -1.281350e-02 -2.002373e-02 5.047764e-02 1.131822e-01 -3.256868e-02 -5.089525e-02 1.283014e-01 < Transition dipole moment: 0 -> 47 -7.686087e-01 4.122989e-02 1.429970e-02 7.698466e-01 -1.953609e+00 1.047960e-01 3.634622e-02 1.956755e+00 < Transition dipole moment: 0 -> 48 -1.798839e-01 1.300198e-02 2.432364e-02 1.819860e-01 -4.572194e-01 3.304775e-02 6.182454e-02 4.625624e-01 < Transition dipole moment: 0 -> 49 3.194130e-03 1.682363e-02 -5.440502e-03 1.796764e-02 8.118670e-03 4.276142e-02 -1.382838e-02 4.566920e-02 > Transition dipole moment: 0 -> 1 -1.533393e-03 4.099767e-05 4.846205e-06 1.533948e-03 -3.897496e-03 1.042057e-04 1.231783e-05 3.898909e-03 > Transition dipole moment: 0 -> 2 -1.003423e-01 2.549512e-03 3.925591e-04 1.003755e-01 -2.550447e-01 6.480214e-03 9.977858e-04 2.551290e-01 > Transition dipole moment: 0 -> 3 -2.949475e-02 4.097659e-04 -4.005092e-03 2.976825e-02 -7.496819e-02 1.041521e-03 -1.017993e-02 7.566336e-02 > Transition dipole moment: 0 -> 4 -1.094390e+00 2.769583e-02 -5.620504e-03 1.094754e+00 -2.781662e+00 7.039578e-02 -1.428590e-02 2.782589e+00 > Transition dipole moment: 0 -> 5 1.517124e-01 -1.588184e-01 5.622905e-02 2.267193e-01 3.856146e-01 -4.036763e-01 1.429200e-01 5.762632e-01 > Transition dipole moment: 0 -> 6 8.503079e-02 -6.724792e-02 -1.463874e-01 1.821587e-01 2.161268e-01 -1.709272e-01 -3.720798e-01 4.630014e-01 > Transition dipole moment: 0 -> 7 -8.436683e-02 1.140821e-03 4.197735e-03 8.447890e-02 -2.144391e-01 2.899679e-03 1.066958e-02 2.147240e-01 > Transition dipole moment: 0 -> 8 -7.353789e-02 -1.574891e-03 -4.631844e-03 7.370044e-02 -1.869147e-01 -4.002975e-03 -1.177298e-02 1.873279e-01 > Transition dipole moment: 0 -> 9 2.971585e-02 -3.999807e-03 3.960140e-04 2.998645e-02 7.553018e-02 -1.016650e-02 1.006567e-03 7.621797e-02 > Transition dipole moment: 0 -> 10 4.395971e-03 -6.384861e-03 3.650237e-03 8.568270e-03 1.117345e-02 -1.622870e-02 9.277980e-03 2.177837e-02 > Transition dipole moment: 0 -> 11 1.206261e-03 -1.759438e-03 -7.976891e-03 8.257207e-03 3.066011e-03 -4.472045e-03 -2.027524e-02 2.098773e-02 > Transition dipole moment: 0 -> 12 -5.526190e-03 -7.414866e-03 -4.813258e-02 4.901290e-02 -1.404618e-02 -1.884671e-02 -1.223408e-01 1.245784e-01 > Transition dipole moment: 0 -> 13 1.396291e-01 6.589204e-01 -7.911956e-02 6.781831e-01 3.549018e-01 1.674809e+00 -2.011019e-01 1.723770e+00 > Transition dipole moment: 0 -> 14 -9.320390e-03 4.173465e-02 7.571026e-04 4.276942e-02 -2.369007e-02 1.060789e-01 1.924363e-03 1.087091e-01 > Transition dipole moment: 0 -> 15 -4.984525e-03 1.081585e-01 -1.354278e-02 1.091170e-01 -1.266940e-02 2.749116e-01 -3.442231e-02 2.773478e-01 > Transition dipole moment: 0 -> 16 2.268419e-02 -2.970087e-02 2.873346e-02 4.714155e-02 5.765747e-02 -7.549209e-02 7.303319e-02 1.198219e-01 > Transition dipole moment: 0 -> 17 -1.002082e-01 1.005435e-01 2.431938e-02 1.440212e-01 -2.547039e-01 2.555562e-01 6.181372e-02 3.660655e-01 > Transition dipole moment: 0 -> 18 1.952026e-02 -1.942681e-02 1.827269e-02 3.305045e-02 4.961556e-02 -4.937804e-02 4.644455e-02 8.400589e-02 > Transition dipole moment: 0 -> 19 -1.356312e-01 2.526453e-01 -7.159401e-02 2.955523e-01 -3.447402e-01 6.421604e-01 -1.819739e-01 7.512192e-01 > Transition dipole moment: 0 -> 20 -3.130633e-02 5.709883e-02 7.147087e-02 9.668737e-02 -7.957276e-02 1.451308e-01 1.816609e-01 2.457548e-01 > Transition dipole moment: 0 -> 21 -8.889792e-02 6.144887e-02 2.356496e-01 2.592480e-01 -2.259560e-01 1.561875e-01 5.989617e-01 6.589429e-01 > Transition dipole moment: 0 -> 22 4.404821e-01 -7.333923e-02 7.090306e-03 4.466021e-01 1.119594e+00 -1.864098e-01 1.802176e-02 1.135149e+00 > Transition dipole moment: 0 -> 23 -7.476559e-02 9.956085e-03 1.425929e-01 1.613126e-01 -1.900352e-01 2.530585e-02 3.624351e-01 4.100158e-01 > Transition dipole moment: 0 -> 24 -6.305063e-03 2.207072e-03 -3.034284e-02 3.106948e-02 -1.602587e-02 5.609818e-03 -7.712382e-02 7.897076e-02 > Transition dipole moment: 0 -> 25 3.985989e-02 -6.387978e-02 -9.412216e-03 7.588166e-02 1.013137e-01 -1.623662e-01 -2.392347e-02 1.928720e-01 > Transition dipole moment: 0 -> 26 3.146205e-01 -8.731653e-02 -2.813762e-02 3.277224e-01 7.996857e-01 -2.219365e-01 -7.151871e-02 8.329874e-01 > Transition dipole moment: 0 -> 27 5.892113e-02 1.681926e-02 4.425365e-03 6.143428e-02 1.497626e-01 4.275030e-02 1.124816e-02 1.561504e-01 > Transition dipole moment: 0 -> 28 1.131445e-02 -4.850339e-03 -8.425402e-02 8.514860e-02 2.875847e-02 -1.232833e-02 -2.141524e-01 2.164262e-01 > Transition dipole moment: 0 -> 29 4.058907e-02 4.215930e-03 -6.086668e-03 4.125887e-02 1.031671e-01 1.071583e-02 -1.547077e-02 1.048696e-01 > Transition dipole moment: 0 -> 30 -2.986929e-03 -5.472017e-03 -2.090024e-02 2.181020e-02 -7.592019e-03 -1.390848e-02 -5.312312e-02 5.543600e-02 > Transition dipole moment: 0 -> 31 3.373330e-01 -5.236014e-04 2.653946e-03 3.373439e-01 8.574152e-01 -1.330862e-03 6.745660e-03 8.574428e-01 > Transition dipole moment: 0 -> 32 -2.409604e-02 -1.076651e-03 8.235134e-02 8.581096e-02 -6.124603e-02 -2.736575e-03 2.093163e-01 2.181098e-01 > Transition dipole moment: 0 -> 33 9.318457e-02 -6.431103e-02 -8.124911e-03 1.135134e-01 2.368516e-01 -1.634624e-01 -2.065147e-02 2.885223e-01 > Transition dipole moment: 0 -> 34 1.831364e-02 1.023065e-02 1.213447e-01 1.231446e-01 4.654864e-02 2.600372e-02 3.084275e-01 3.130024e-01 > Transition dipole moment: 0 -> 35 2.900663e-02 3.689928e-02 -1.617969e-02 4.964598e-02 7.372751e-02 9.378863e-02 -4.112467e-02 1.261875e-01 > Transition dipole moment: 0 -> 36 6.590386e-02 2.666453e-02 3.991452e-03 7.120567e-02 1.675109e-01 6.777449e-02 1.014526e-02 1.809868e-01 > Transition dipole moment: 0 -> 37 2.936369e-02 1.421139e-02 -1.746472e-02 3.700279e-02 7.463507e-02 3.612177e-02 -4.439091e-02 9.405173e-02 > Transition dipole moment: 0 -> 38 -5.490170e-04 2.051315e-03 1.492551e-03 2.595577e-03 -1.395462e-03 5.213923e-03 3.793687e-03 6.597300e-03 > Transition dipole moment: 0 -> 39 -2.871046e-02 1.648771e-02 1.334892e-04 3.310820e-02 -7.297474e-02 4.190759e-02 3.392957e-04 8.415268e-02 > Transition dipole moment: 0 -> 40 -6.490790e-01 -5.811980e-02 3.242310e-03 6.516839e-01 -1.649794e+00 -1.477258e-01 8.241131e-03 1.656416e+00 > Transition dipole moment: 0 -> 41 6.750627e-02 4.873729e-03 -1.869713e-01 1.988444e-01 1.715839e-01 1.238779e-02 -4.752337e-01 5.054122e-01 > Transition dipole moment: 0 -> 42 -2.887486e-01 2.795507e-01 1.002024e-03 4.019021e-01 -7.339258e-01 7.105471e-01 2.546892e-03 1.021534e+00 > Transition dipole moment: 0 -> 43 3.972668e-01 -2.183662e-02 -5.737008e-03 3.979078e-01 1.009752e+00 -5.550317e-02 -1.458202e-02 1.011381e+00 > Transition dipole moment: 0 -> 44 -1.453470e-02 1.274286e-01 -8.023639e-02 1.512851e-01 -3.694353e-02 3.238913e-01 -2.039406e-01 3.845285e-01 > Transition dipole moment: 0 -> 45 -1.333288e-02 7.679994e-02 1.343592e-01 1.553332e-01 -3.388880e-02 1.952060e-01 3.415071e-01 3.948176e-01 > Transition dipole moment: 0 -> 46 1.474821e-02 4.645437e-02 5.025416e-01 5.048996e-01 3.748622e-02 1.180752e-01 1.277334e+00 1.283327e+00 > Transition dipole moment: 0 -> 47 -4.288363e-01 -4.802828e-02 -2.739357e-03 4.315262e-01 -1.089993e+00 -1.220757e-01 -6.962752e-03 1.096830e+00 > Transition dipole moment: 0 -> 48 3.957634e-02 4.282571e-03 -1.415931e-01 1.470824e-01 1.005930e-01 1.088521e-02 -3.598937e-01 3.738461e-01 > Transition dipole moment: 0 -> 49 -1.441346e-01 2.053589e-01 -4.192227e-03 2.509276e-01 -3.663537e-01 5.219704e-01 -1.065558e-02 6.377944e-01 < Core repulsion: 2.186739e+01 5.950468e+02 > Core repulsion: 2.187415e+01 5.952307e+02 < (inc. core rep.): -1.185610e+01 -3.226235e+02 > (inc. core rep.): 3.870692e+00 1.053277e+02 < Atom coordinates: 0 C 6.664489e-04 4.073717e-02 -2.090165e-03 3.526696e-04 2.155718e-02 -1.106068e-03 < Atom coordinates: 1 C 2.823539e+00 -2.540325e-02 1.689287e-03 1.494153e+00 -1.344282e-02 8.939322e-04 < Atom coordinates: 2 H -6.607377e-01 1.970337e+00 -2.004391e-04 -3.496473e-01 1.042657e+00 -1.060678e-04 < Atom coordinates: 3 H -6.949418e-01 -9.806598e-01 -1.740638e+00 -3.677473e-01 -5.189428e-01 -9.211061e-01 < Atom coordinates: 4 H -6.985322e-01 -9.812267e-01 1.701687e+00 -3.696473e-01 -5.192428e-01 9.004939e-01 < Atom coordinates: 5 H 3.513264e+00 9.010512e-01 -1.693724e+00 1.859139e+00 4.768157e-01 -8.962799e-01 < Atom coordinates: 6 H 3.425964e+00 9.898974e-01 1.769490e+00 1.812942e+00 5.238311e-01 9.363737e-01 < Atom coordinates: 7 H 3.515557e+00 -1.962562e+00 -2.090165e-03 1.860353e+00 -1.038543e+00 -1.106068e-03 > Atom coordinates: 0 C 1.726483e-03 3.828884e-02 1.023135e-03 9.136155e-04 2.026158e-02 5.414196e-04 > Atom coordinates: 1 C 2.824599e+00 -2.785157e-02 4.802587e-03 1.494714e+00 -1.473842e-02 2.541420e-03 > Atom coordinates: 2 H -6.596777e-01 1.967888e+00 2.912861e-03 -3.490864e-01 1.041362e+00 1.541420e-03 > Atom coordinates: 3 H -6.938817e-01 -9.831081e-01 -1.737525e+00 -3.671864e-01 -5.202384e-01 -9.194586e-01 > Atom coordinates: 4 H -7.160905e-01 -9.951642e-01 1.622340e+00 -3.789388e-01 -5.266182e-01 8.585053e-01 > Atom coordinates: 5 H 3.501310e+00 9.831519e-01 -1.701053e+00 1.852814e+00 5.202616e-01 -9.001586e-01 > Atom coordinates: 6 H 3.427024e+00 9.874491e-01 1.772603e+00 1.813503e+00 5.225355e-01 9.380212e-01 > Atom coordinates: 7 H 3.516617e+00 -1.965010e+00 1.023135e-03 1.860914e+00 -1.039838e+00 5.414196e-04 < Transition Rate: 0.600000 > Transition Rate: 0.400000 MPI processes: 2 MKL_NUM_THREADS:4 OMP_NUM_THREADS:2 command: mpirun -np 2 ../src/molds c2h6_pm3_directCIS_singlet_MC.in > temp.dat command: diff c2h6_pm3_directCIS_singlet_MC.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < Energy of MO: 0 occ -1.267346e+00 -3.448652e+01 < Energy of MO: 1 occ -8.274441e-01 -2.251608e+01 < Energy of MO: 2 occ -5.676823e-01 -1.544755e+01 < Energy of MO: 3 occ -5.623206e-01 -1.530165e+01 < Energy of MO: 4 occ -4.990213e-01 -1.357917e+01 < Energy of MO: 5 occ -4.428108e-01 -1.204959e+01 < Energy of MO: 6 occ -4.364713e-01 -1.187708e+01 < Energy of MO: 7 unocc 1.458240e-01 3.968104e+00 < Energy of MO: 8 unocc 1.466731e-01 3.991211e+00 < Energy of MO: 9 unocc 1.509548e-01 4.107723e+00 < Energy of MO: 10 unocc 1.540652e-01 4.192360e+00 < Energy of MO: 11 unocc 1.736394e-01 4.725006e+00 < Energy of MO: 12 unocc 1.783150e-01 4.852237e+00 < Energy of MO: 13 unocc 1.840269e-01 5.007667e+00 > Energy of MO: 0 occ -3.510045e+00 -9.551394e+01 > Energy of MO: 1 occ -3.065410e+00 -8.341473e+01 > Energy of MO: 2 occ -2.785450e+00 -7.579655e+01 > Energy of MO: 3 occ -2.783610e+00 -7.574649e+01 > Energy of MO: 4 occ -2.689211e+00 -7.317775e+01 > Energy of MO: 5 occ -2.630753e+00 -7.158701e+01 > Energy of MO: 6 occ -2.562924e+00 -6.974127e+01 > Energy of MO: 7 unocc -2.502274e+00 -6.809087e+01 > Energy of MO: 8 unocc -2.483355e+00 -6.757607e+01 > Energy of MO: 9 unocc -2.481353e+00 -6.752159e+01 > Energy of MO: 10 unocc -2.419834e+00 -6.584756e+01 > Energy of MO: 11 unocc -2.080647e+00 -5.661773e+01 > Energy of MO: 12 unocc -2.024323e+00 -5.508507e+01 > Energy of MO: 13 unocc -2.005299e+00 -5.456740e+01 < Electronic energy(SCF): -1.212596e+01 -3.299667e+02 > Electronic energy(SCF): 4.144028e+00 1.127656e+02 < Total Dipole moment(SCF): -1.756247e-02 -3.270272e-02 -1.363573e-02 3.954543e-02 -4.463936e-02 -8.312204e-02 -3.465858e-02 1.005145e-01 > Total Dipole moment(SCF): 6.569508e+00 -1.642166e-01 -1.821230e-02 6.571585e+00 1.669803e+01 -4.173971e-01 -4.629105e-02 1.670331e+01 < Electronic Dipole moment(SCF): 1.012444e-02 -2.136713e-02 5.086683e-04 2.364989e-02 2.573377e-02 -5.430985e-02 1.292906e-03 6.011205e-02 > Electronic Dipole moment(SCF): 6.597195e+00 -1.528810e-01 -4.067894e-03 6.598967e+00 1.676840e+01 -3.885849e-01 -1.033956e-02 1.677291e+01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.174044e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.159704e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 4.160154e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 3.677095e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 3.744781e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 3.752872e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 3.744436e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 4.258139e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -6.642274e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.524534e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Excitation energies: 1 2.692493e-01 7.326706e+00 -6.090879e-01 (6 -> 8) < Excitation energies: 2 2.853618e-01 7.765152e+00 8.573696e-01 (6 -> 7) < Excitation energies: 3 2.895809e-01 7.879962e+00 -7.894735e-01 (5 -> 7) < Excitation energies: 4 2.934327e-01 7.984775e+00 7.664218e-01 (6 -> 10) < Excitation energies: 5 2.951240e-01 8.030797e+00 5.755698e-01 (6 -> 12) < Excitation energies: 6 3.012362e-01 8.197119e+00 5.901889e-01 (5 -> 13) < Excitation energies: 7 3.232280e-01 8.795551e+00 7.109278e-01 (6 -> 9) < Excitation energies: 8 3.247585e-01 8.837200e+00 8.508117e-01 (4 -> 7) < Excitation energies: 9 3.350517e-01 9.117294e+00 8.497680e-01 (6 -> 11) < Excitation energies: 10 3.402924e-01 9.259902e+00 8.920155e-01 (5 -> 11) < Excitation energies: 11 3.425944e-01 9.322544e+00 5.908558e-01 (5 -> 9) < Excitation energies: 12 3.464747e-01 9.428131e+00 5.803904e-01 (5 -> 8) < Excitation energies: 13 3.490881e-01 9.499246e+00 6.903454e-01 (5 -> 12) < Excitation energies: 14 3.606868e-01 9.814866e+00 5.942548e-01 (6 -> 12) < Excitation energies: 15 3.618430e-01 9.846328e+00 6.409886e-01 (6 -> 13) < Excitation energies: 16 3.879885e-01 1.055779e+01 8.831510e-01 (4 -> 8) < Excitation energies: 17 3.940770e-01 1.072347e+01 8.997927e-01 (4 -> 9) < Excitation energies: 18 4.002150e-01 1.089049e+01 8.967807e-01 (4 -> 10) < Excitation energies: 19 4.018487e-01 1.093495e+01 9.719655e-01 (4 -> 12) < Excitation energies: 20 4.052586e-01 1.102774e+01 9.665813e-01 (4 -> 13) < Excitation energies: 21 4.123003e-01 1.121935e+01 8.585628e-01 (4 -> 11) < Excitation energies: 22 4.336865e-01 1.180131e+01 -7.758796e-01 (3 -> 7) < Excitation energies: 23 4.391969e-01 1.195125e+01 7.673005e-01 (2 -> 7) < Excitation energies: 24 4.635314e-01 1.261343e+01 8.269670e-01 (3 -> 8) < Excitation energies: 25 4.691340e-01 1.276589e+01 7.569170e-01 (3 -> 9) < Excitation energies: 26 4.719833e-01 1.284342e+01 7.527175e-01 (2 -> 8) < Excitation energies: 27 4.755831e-01 1.294138e+01 8.423186e-01 (2 -> 9) < Excitation energies: 28 4.765290e-01 1.296712e+01 8.264832e-01 (3 -> 10) < Excitation energies: 29 4.811608e-01 1.309316e+01 6.626313e-01 (2 -> 10) < Excitation energies: 30 4.873764e-01 1.326229e+01 5.356953e-01 (3 -> 12) < Excitation energies: 31 4.887782e-01 1.330044e+01 7.903449e-01 (3 -> 11) < Excitation energies: 32 4.931974e-01 1.342069e+01 8.266399e-01 (2 -> 11) < Excitation energies: 33 4.949827e-01 1.346927e+01 -7.421999e-01 (2 -> 12) < Excitation energies: 34 5.032875e-01 1.369526e+01 7.210432e-01 (2 -> 13) < Excitation energies: 35 5.036422e-01 1.370491e+01 6.324255e-01 (3 -> 13) < Excitation energies: 36 7.092532e-01 1.929992e+01 9.173550e-01 (1 -> 7) < Excitation energies: 37 7.140467e-01 1.943036e+01 9.307018e-01 (1 -> 8) < Excitation energies: 38 7.171695e-01 1.951533e+01 9.462074e-01 (1 -> 9) < Excitation energies: 39 7.269535e-01 1.978157e+01 9.547449e-01 (1 -> 10) < Excitation energies: 40 7.439535e-01 2.024417e+01 9.833087e-01 (1 -> 12) < Excitation energies: 41 7.468233e-01 2.032226e+01 9.741888e-01 (1 -> 11) < Excitation energies: 42 7.477853e-01 2.034844e+01 9.754320e-01 (1 -> 13) < Excitation energies: 43 1.107625e+00 3.014025e+01 -7.755024e-01 (0 -> 7) < Excitation energies: 44 1.149009e+00 3.126638e+01 9.354525e-01 (0 -> 8) < Excitation energies: 45 1.152999e+00 3.137495e+01 9.464152e-01 (0 -> 9) < Excitation energies: 46 1.162344e+00 3.162924e+01 9.557928e-01 (0 -> 10) < Excitation energies: 47 1.171343e+00 3.187412e+01 8.386448e-01 (0 -> 11) < Excitation energies: 48 1.176330e+00 3.200982e+01 9.933799e-01 (0 -> 12) < Excitation energies: 49 1.181425e+00 3.214846e+01 9.928423e-01 (0 -> 13) > Excitation energies: 1 -5.303959e-02 -1.443292e+00 1.214425e-03 (6 -> 7) > Excitation energies: 2 -3.826123e-02 -1.041149e+00 2.816008e-02 (6 -> 7) > Excitation energies: 3 -1.758898e-02 -4.786244e-01 1.979767e-02 (6 -> 8) > Excitation energies: 4 2.750948e-02 7.485770e-01 9.723150e-01 (6 -> 7) > Excitation energies: 5 4.169096e-02 1.134478e+00 9.453740e-01 (6 -> 8) > Excitation energies: 6 4.277136e-02 1.163877e+00 9.455202e-01 (6 -> 9) > Excitation energies: 7 8.157242e-02 2.219716e+00 2.220605e-02 (6 -> 7) > Excitation energies: 8 8.445842e-02 2.298249e+00 9.613951e-02 (6 -> 7) > Excitation energies: 9 1.545061e-01 4.204360e+00 8.909494e-02 (6 -> 11) > Excitation energies: 10 1.907243e-01 5.189914e+00 3.785990e-02 (6 -> 8) > Excitation energies: 11 1.923020e-01 5.232845e+00 3.954327e-02 (6 -> 9) > Excitation energies: 12 2.036665e-01 5.542093e+00 1.598197e-01 (6 -> 10) > Excitation energies: 13 2.584249e-01 7.032155e+00 9.194840e-01 (5 -> 11) > Excitation energies: 14 2.780443e-01 7.566032e+00 5.325486e-02 (5 -> 11) > Excitation energies: 15 2.810220e-01 7.647060e+00 1.089223e-01 (5 -> 11) > Excitation energies: 16 2.986250e-01 8.126066e+00 3.951398e-01 (5 -> 12) > Excitation energies: 17 2.998558e-01 8.159556e+00 7.280660e-01 (5 -> 12) > Excitation energies: 18 3.007711e-01 8.184463e+00 -1.782898e-01 (5 -> 13) > Excitation energies: 19 3.009903e-01 8.190428e+00 4.142595e-01 (5 -> 12) > Excitation energies: 20 3.025964e-01 8.234133e+00 4.004886e-01 (5 -> 13) > Excitation energies: 21 3.030874e-01 8.247495e+00 5.716154e-01 (5 -> 13) > Excitation energies: 22 3.391970e-01 9.230093e+00 5.650921e-01 (6 -> 11) > Excitation energies: 23 3.492974e-01 9.504943e+00 9.277702e-01 (6 -> 12) > Excitation energies: 24 3.623146e-01 9.859161e+00 8.841939e-02 (5 -> 10) > Excitation energies: 25 3.682891e-01 1.002174e+01 8.816883e-01 (6 -> 13) > Excitation energies: 26 4.117865e-01 1.120537e+01 6.117353e-01 (6 -> 11) > Excitation energies: 27 4.886518e-01 1.329700e+01 2.652807e-01 (4 -> 11) > Excitation energies: 28 5.310270e-01 1.445009e+01 1.724768e-01 (4 -> 12) > Excitation energies: 29 5.483104e-01 1.492040e+01 8.499975e-02 (4 -> 11) > Excitation energies: 30 5.494074e-01 1.495026e+01 4.540571e-02 (4 -> 11) > Excitation energies: 31 5.599053e-01 1.523592e+01 9.224381e-01 (4 -> 11) > Excitation energies: 32 5.870227e-01 1.597383e+01 9.215673e-01 (4 -> 12) > Excitation energies: 33 6.041003e-01 1.643854e+01 9.251364e-01 (4 -> 13) > Excitation energies: 34 6.962321e-01 1.894559e+01 7.340718e-01 (3 -> 11) > Excitation energies: 35 7.015947e-01 1.909152e+01 7.329375e-01 (2 -> 11) > Excitation energies: 36 7.543925e-01 2.052823e+01 7.946493e-01 (3 -> 12) > Excitation energies: 37 7.578463e-01 2.062221e+01 7.937667e-01 (2 -> 12) > Excitation energies: 38 7.713604e-01 2.098995e+01 -7.287578e-01 (3 -> 13) > Excitation energies: 39 7.769700e-01 2.114260e+01 7.274521e-01 (2 -> 13) > Excitation energies: 40 8.677384e-01 2.361255e+01 9.337980e-01 (1 -> 11) > Excitation energies: 41 8.914251e-01 2.425711e+01 9.437601e-01 (1 -> 12) > Excitation energies: 42 9.104229e-01 2.477406e+01 9.219123e-01 (1 -> 13) > Excitation energies: 43 9.794645e-01 2.665280e+01 9.749269e-01 (0 -> 7) > Excitation energies: 44 1.009394e+00 2.746722e+01 9.933860e-01 (0 -> 8) > Excitation energies: 45 1.011013e+00 2.751128e+01 9.940338e-01 (0 -> 9) > Excitation energies: 46 1.044997e+00 2.843604e+01 9.850225e-01 (0 -> 10) > Excitation energies: 47 1.382207e+00 3.761207e+01 9.850134e-01 (0 -> 11) > Excitation energies: 48 1.427453e+00 3.884329e+01 9.787201e-01 (0 -> 12) > Excitation energies: 49 1.445876e+00 3.934459e+01 9.771652e-01 (0 -> 13) < Total dipole moment: 0 -1.756247e-02 -3.270272e-02 -1.363573e-02 3.954543e-02 -4.463936e-02 -8.312204e-02 -3.465858e-02 1.005145e-01 < Total dipole moment: 1 -2.481910e-02 -8.193952e-02 -1.653058e-02 8.719710e-02 -6.308388e-02 -2.082695e-01 -4.201655e-02 2.216330e-01 < Total dipole moment: 2 -3.897313e-02 -3.848382e-02 -3.566963e-02 6.536231e-02 -9.905982e-02 -9.781612e-02 -9.066318e-02 1.661344e-01 < Total dipole moment: 3 -9.143994e-02 -5.150514e-02 -4.032905e-02 1.124299e-01 -2.324172e-01 -1.309130e-01 -1.025062e-01 2.857683e-01 < Total dipole moment: 4 1.043005e-01 8.521569e-02 2.357815e-02 1.367342e-01 2.651054e-01 2.165967e-01 5.992968e-02 3.475437e-01 < Total dipole moment: 5 6.136801e-02 4.044671e-02 9.203236e-03 7.407205e-02 1.559820e-01 1.028053e-01 2.339230e-02 1.882724e-01 < Total dipole moment: 6 1.579476e-02 2.971093e-02 5.732276e-03 3.413316e-02 4.014628e-02 7.551766e-02 1.456999e-02 8.675785e-02 < Total dipole moment: 7 -1.877718e-02 -1.127666e-01 -9.607304e-03 1.147222e-01 -4.772683e-02 -2.866241e-01 -2.441933e-02 2.915948e-01 < Total dipole moment: 8 -1.021154e-01 -6.574314e-02 -5.457577e-02 1.331474e-01 -2.595516e-01 -1.671024e-01 -1.387178e-01 3.384271e-01 < Total dipole moment: 9 1.872865e-02 -1.616807e-02 -4.880447e-03 2.521880e-02 4.760350e-02 -4.109516e-02 -1.240486e-02 6.409981e-02 < Total dipole moment: 10 -3.567218e-02 -3.174745e-02 -5.693828e-03 4.809183e-02 -9.066965e-02 -8.069398e-02 -1.447227e-02 1.222373e-01 < Total dipole moment: 11 -4.608258e-02 -1.014867e-01 -1.989905e-02 1.132216e-01 -1.171302e-01 -2.579535e-01 -5.057834e-02 2.877806e-01 < Total dipole moment: 12 -2.256161e-02 -8.379659e-02 -1.780586e-02 8.858862e-02 -5.734591e-02 -2.129897e-01 -4.525799e-02 2.251698e-01 < Total dipole moment: 13 1.788377e-02 -2.108934e-02 -2.122683e-03 2.773257e-02 4.545601e-02 -5.360377e-02 -5.395323e-03 7.048917e-02 < Total dipole moment: 14 4.509204e-02 1.927922e-02 8.383813e-03 4.975207e-02 1.146126e-01 4.900290e-02 2.130953e-02 1.264572e-01 < Total dipole moment: 15 4.702750e-02 8.175319e-03 7.118331e-03 4.826067e-02 1.195320e-01 2.077959e-02 1.809300e-02 1.226664e-01 < Total dipole moment: 16 -6.418639e-02 -5.469067e-02 -5.516997e-02 1.007705e-01 -1.631456e-01 -1.390098e-01 -1.402281e-01 2.561330e-01 < Total dipole moment: 17 -5.675696e-02 -1.853971e-01 -7.156132e-03 1.940223e-01 -1.442618e-01 -4.712326e-01 -1.818908e-02 4.931556e-01 < Total dipole moment: 18 9.646258e-02 1.124838e-01 2.131851e-02 1.497067e-01 2.451835e-01 2.859053e-01 5.418626e-02 3.805167e-01 < Total dipole moment: 19 3.092566e-02 -2.606535e-02 -1.070249e-02 4.183709e-02 7.860519e-02 -6.625153e-02 -2.720302e-02 1.063393e-01 < Total dipole moment: 20 -3.169170e-02 -2.757919e-02 -1.563037e-02 4.482504e-02 -8.055229e-02 -7.009932e-02 -3.972845e-02 1.139339e-01 < Total dipole moment: 21 -4.544101e-02 -5.112496e-02 -2.245302e-02 7.199156e-02 -1.154996e-01 -1.299467e-01 -5.706990e-02 1.829843e-01 < Total dipole moment: 22 -1.370129e-01 -6.868753e-02 -3.641791e-02 1.575334e-01 -3.482520e-01 -1.745863e-01 -9.256510e-02 4.004100e-01 < Total dipole moment: 23 -8.037588e-02 -3.578590e-02 -5.086798e-02 1.016291e-01 -2.042952e-01 -9.095871e-02 -1.292935e-01 2.583153e-01 < Total dipole moment: 24 -8.605657e-02 -5.952327e-02 -3.675041e-02 1.109024e-01 -2.187340e-01 -1.512931e-01 -9.341025e-02 2.818859e-01 < Total dipole moment: 25 -7.589704e-02 -1.366126e-01 -9.352272e-03 1.565594e-01 -1.929111e-01 -3.472347e-01 -2.377111e-02 3.979343e-01 < Total dipole moment: 26 -6.082474e-02 -6.729329e-02 -3.836304e-02 9.848735e-02 -1.546011e-01 -1.710425e-01 -9.750914e-02 2.503299e-01 < Total dipole moment: 27 -5.179928e-02 -1.444904e-01 -1.103225e-02 1.538908e-01 -1.316607e-01 -3.672582e-01 -2.804119e-02 3.911514e-01 < Total dipole moment: 28 3.548421e-02 6.724772e-02 2.429402e-02 7.982220e-02 9.019189e-02 1.709267e-01 6.174926e-02 2.028878e-01 < Total dipole moment: 29 3.967060e-02 5.526455e-02 5.261469e-03 6.823203e-02 1.008326e-01 1.404685e-01 1.337332e-02 1.734286e-01 < Total dipole moment: 30 8.141835e-03 1.909074e-02 -1.735468e-04 2.075515e-02 2.069449e-02 4.852384e-02 -4.411120e-04 5.275433e-02 < Total dipole moment: 31 -6.886189e-02 -3.267510e-02 -8.116677e-03 7.665183e-02 -1.750295e-01 -8.305183e-02 -2.063054e-02 1.948296e-01 < Total dipole moment: 32 -2.994064e-02 -5.479513e-03 -2.328298e-02 3.832185e-02 -7.610153e-02 -1.392754e-02 -5.917946e-02 9.740445e-02 < Total dipole moment: 33 -1.369097e-02 -2.123413e-02 -1.105333e-02 2.757729e-02 -3.479898e-02 -5.397178e-02 -2.809477e-02 7.009449e-02 < Total dipole moment: 34 -2.260702e-02 -1.300922e-02 -1.064289e-02 2.817070e-02 -5.746132e-02 -3.306616e-02 -2.705153e-02 7.160279e-02 < Total dipole moment: 35 -2.377035e-02 -1.591624e-02 -7.711328e-03 2.962804e-02 -6.041822e-02 -4.045506e-02 -1.960024e-02 7.530699e-02 < Total dipole moment: 36 -8.084799e-02 -6.336854e-02 -5.646654e-02 1.172196e-01 -2.054951e-01 -1.610668e-01 -1.435237e-01 2.979426e-01 < Total dipole moment: 37 -3.972223e-02 -5.101624e-02 -5.460464e-02 8.462966e-02 -1.009639e-01 -1.296704e-01 -1.387912e-01 2.151072e-01 < Total dipole moment: 38 -2.205876e-02 -1.948506e-01 7.184167e-04 1.960966e-01 -5.606778e-02 -4.952610e-01 1.826034e-03 4.984279e-01 < Total dipole moment: 39 1.356997e-01 1.283428e-01 2.846139e-02 1.889348e-01 3.449144e-01 3.262150e-01 7.234164e-02 4.802244e-01 < Total dipole moment: 40 6.055888e-02 -2.439874e-02 -6.975164e-03 6.566071e-02 1.539253e-01 -6.201542e-02 -1.772910e-02 1.668929e-01 < Total dipole moment: 41 -1.172409e-03 -3.531115e-02 -1.084302e-02 3.695704e-02 -2.979966e-03 -8.975201e-02 -2.756022e-02 9.393545e-02 < Total dipole moment: 42 -1.348026e-03 -2.704361e-02 -1.076649e-02 2.913917e-02 -3.426341e-03 -6.873801e-02 -2.736569e-02 7.406440e-02 < Total dipole moment: 43 -1.152645e-01 -8.562352e-02 -5.651433e-02 1.543086e-01 -2.929731e-01 -2.176333e-01 -1.436451e-01 3.922135e-01 < Total dipole moment: 44 -9.484123e-02 -7.692594e-02 -6.751944e-02 1.395397e-01 -2.410624e-01 -1.955263e-01 -1.716173e-01 3.546747e-01 < Total dipole moment: 45 -7.304335e-02 -2.178390e-01 -1.060895e-02 2.300037e-01 -1.856577e-01 -5.536915e-01 -2.696528e-02 5.846112e-01 < Total dipole moment: 46 8.245651e-02 9.978343e-02 1.685998e-02 1.305376e-01 2.095836e-01 2.536242e-01 4.285380e-02 3.317936e-01 < Total dipole moment: 47 -7.844070e-02 -6.845067e-02 -3.640787e-02 1.102904e-01 -1.993764e-01 -1.739843e-01 -9.253959e-02 2.803303e-01 < Total dipole moment: 48 7.874246e-03 -5.059963e-02 -1.872072e-02 5.452332e-02 2.001434e-02 -1.286115e-01 -4.758335e-02 1.385845e-01 < Total dipole moment: 49 -5.487432e-02 -5.067466e-02 -2.311265e-02 7.818764e-02 -1.394766e-01 -1.288022e-01 -5.874650e-02 1.987332e-01 > Total dipole moment: 0 6.569508e+00 -1.642166e-01 -1.821230e-02 6.571585e+00 1.669803e+01 -4.173971e-01 -4.629105e-02 1.670331e+01 > Total dipole moment: 1 6.569509e+00 -1.642166e-01 -1.821229e-02 6.571587e+00 1.669803e+01 -4.173971e-01 -4.629102e-02 1.670331e+01 > Total dipole moment: 2 6.570293e+00 -1.642197e-01 -1.820739e-02 6.572370e+00 1.670002e+01 -4.174050e-01 -4.627859e-02 1.670530e+01 > Total dipole moment: 3 6.570034e+00 -1.642295e-01 -1.821570e-02 6.572111e+00 1.669936e+01 -4.174297e-01 -4.629970e-02 1.670464e+01 > Total dipole moment: 4 7.501746e+00 -1.678247e-01 -1.234017e-02 7.503633e+00 1.906754e+01 -4.265680e-01 -3.136559e-02 1.907234e+01 > Total dipole moment: 5 7.671965e+00 -1.964467e-01 -2.742183e-02 7.674529e+00 1.950019e+01 -4.993179e-01 -6.969935e-02 1.950671e+01 > Total dipole moment: 6 7.668526e+00 -2.010473e-01 -2.056624e-02 7.671189e+00 1.949145e+01 -5.110114e-01 -5.227419e-02 1.949822e+01 > Total dipole moment: 7 6.570027e+00 -1.642368e-01 -1.821155e-02 6.572104e+00 1.669935e+01 -4.174485e-01 -4.628914e-02 1.670463e+01 > Total dipole moment: 8 6.579783e+00 -1.645711e-01 -1.817257e-02 6.581866e+00 1.672414e+01 -4.182981e-01 -4.619008e-02 1.672944e+01 > Total dipole moment: 9 6.565457e+00 -1.675041e-01 -1.846451e-02 6.567619e+00 1.668773e+01 -4.257532e-01 -4.693211e-02 1.669323e+01 > Total dipole moment: 10 6.571462e+00 -1.642767e-01 -1.822971e-02 6.573541e+00 1.670299e+01 -4.175498e-01 -4.633530e-02 1.670828e+01 > Total dipole moment: 11 6.571737e+00 -1.642849e-01 -1.821475e-02 6.573815e+00 1.670369e+01 -4.175707e-01 -4.629729e-02 1.670898e+01 > Total dipole moment: 12 6.541659e+00 -1.713674e-01 -1.938030e-02 6.543932e+00 1.662724e+01 -4.355725e-01 -4.925981e-02 1.663302e+01 > Total dipole moment: 13 6.478925e+00 -5.511621e-01 -4.223443e-02 6.502463e+00 1.646779e+01 -1.400915e+00 -1.073492e-01 1.652762e+01 > Total dipole moment: 14 6.569562e+00 -1.654648e-01 -1.829006e-02 6.571671e+00 1.669817e+01 -4.205697e-01 -4.648871e-02 1.670353e+01 > Total dipole moment: 15 6.571245e+00 -1.665667e-01 -1.851959e-02 6.573381e+00 1.670244e+01 -4.233704e-01 -4.707211e-02 1.670787e+01 > Total dipole moment: 16 6.609354e+00 -2.469722e-01 -1.643204e-02 6.613987e+00 1.679930e+01 -6.277408e-01 -4.176608e-02 1.681108e+01 > Total dipole moment: 17 6.695715e+00 -4.560941e-01 -1.202386e-02 6.711242e+00 1.701881e+01 -1.159276e+00 -3.056162e-02 1.705828e+01 > Total dipole moment: 18 6.574415e+00 -1.492467e-01 -1.811221e-02 6.576134e+00 1.671050e+01 -3.793474e-01 -4.603666e-02 1.671487e+01 > Total dipole moment: 19 6.605332e+00 -2.504760e-01 -1.640991e-02 6.610100e+00 1.678908e+01 -6.366467e-01 -4.170985e-02 1.680120e+01 > Total dipole moment: 20 6.533392e+00 -4.078058e-02 -2.021112e-02 6.533550e+00 1.660623e+01 -1.036539e-01 -5.137154e-02 1.660663e+01 > Total dipole moment: 21 6.448529e+00 1.009657e-01 -2.412617e-02 6.449365e+00 1.639053e+01 2.566294e-01 -6.132261e-02 1.639265e+01 > Total dipole moment: 22 6.367518e+00 -2.171300e-01 -2.846700e-02 6.371283e+00 1.618462e+01 -5.518896e-01 -7.235592e-02 1.619419e+01 > Total dipole moment: 23 6.323972e+00 -6.777691e-01 -1.106705e-02 6.360198e+00 1.607394e+01 -1.722718e+00 -2.812964e-02 1.616601e+01 > Total dipole moment: 24 6.564576e+00 -1.647284e-01 -1.855016e-02 6.566669e+00 1.668549e+01 -4.186978e-01 -4.714981e-02 1.669081e+01 > Total dipole moment: 25 6.230519e+00 7.763175e-01 -1.727381e-02 6.278721e+00 1.583640e+01 1.973203e+00 -4.390566e-02 1.595892e+01 > Total dipole moment: 26 6.105894e+00 -2.243784e-01 -3.610806e-02 6.110122e+00 1.551964e+01 -5.703131e-01 -9.177756e-02 1.553038e+01 > Total dipole moment: 27 6.482175e+00 -2.010208e-01 -2.075571e-02 6.485325e+00 1.647605e+01 -5.109440e-01 -5.275576e-02 1.648405e+01 > Total dipole moment: 28 6.504110e+00 -1.921225e-01 -1.891352e-02 6.506975e+00 1.653180e+01 -4.883268e-01 -4.807337e-02 1.653908e+01 > Total dipole moment: 29 6.560864e+00 -1.681013e-01 -1.844611e-02 6.563044e+00 1.667606e+01 -4.272709e-01 -4.688534e-02 1.668160e+01 > Total dipole moment: 30 6.564802e+00 -1.660579e-01 -1.834494e-02 6.566927e+00 1.668606e+01 -4.220773e-01 -4.662818e-02 1.669147e+01 > Total dipole moment: 31 5.536138e+00 -5.453505e-01 -4.422342e-02 5.563109e+00 1.407146e+01 -1.386143e+00 -1.124047e-01 1.414002e+01 > Total dipole moment: 32 5.870066e+00 -6.348142e-01 -9.630194e-03 5.904300e+00 1.492022e+01 -1.613537e+00 -2.447752e-02 1.500724e+01 > Total dipole moment: 33 5.711843e+00 7.578495e-01 -1.582008e-02 5.761921e+00 1.451806e+01 1.926262e+00 -4.021063e-02 1.464535e+01 > Total dipole moment: 34 5.216171e+00 -6.287756e-01 -4.702576e-02 5.254142e+00 1.325819e+01 -1.598188e+00 -1.195276e-01 1.335470e+01 > Total dipole moment: 35 5.223725e+00 -6.290963e-01 -4.678950e-02 5.261678e+00 1.327739e+01 -1.599004e+00 -1.189271e-01 1.337385e+01 > Total dipole moment: 36 5.608240e+00 -6.630162e-01 -7.441780e-03 5.647300e+00 1.425473e+01 -1.685219e+00 -1.891512e-02 1.435401e+01 > Total dipole moment: 37 5.615672e+00 -6.654151e-01 -6.416129e-03 5.654961e+00 1.427362e+01 -1.691317e+00 -1.630818e-02 1.437348e+01 > Total dipole moment: 38 5.464143e+00 8.621690e-01 -1.317845e-02 5.531760e+00 1.388847e+01 2.191416e+00 -3.349630e-02 1.406033e+01 > Total dipole moment: 39 5.472965e+00 8.624400e-01 -1.294803e-02 5.540515e+00 1.391089e+01 2.192104e+00 -3.291062e-02 1.408259e+01 > Total dipole moment: 40 5.921730e+00 -5.801977e-01 -4.402902e-02 5.950248e+00 1.505154e+01 -1.474716e+00 -1.119106e-01 1.512403e+01 > Total dipole moment: 41 6.227599e+00 -6.571798e-01 -7.734142e-03 6.262183e+00 1.582898e+01 -1.670385e+00 -1.965823e-02 1.591688e+01 > Total dipole moment: 42 6.093388e+00 7.474040e-01 -1.480270e-02 6.139072e+00 1.548785e+01 1.899712e+00 -3.762473e-02 1.560397e+01 > Total dipole moment: 43 7.142454e+00 -1.628370e-01 -9.407839e-03 7.144316e+00 1.815431e+01 -4.138905e-01 -2.391235e-02 1.815904e+01 > Total dipole moment: 44 7.303601e+00 -1.823612e-01 -2.439560e-02 7.305918e+00 1.856391e+01 -4.635159e-01 -6.200745e-02 1.856979e+01 > Total dipole moment: 45 7.305966e+00 -1.881059e-01 -1.586022e-02 7.308404e+00 1.856992e+01 -4.781175e-01 -4.031266e-02 1.857611e+01 > Total dipole moment: 46 5.171120e+00 -3.320642e-01 -6.092117e-02 5.182129e+00 1.314368e+01 -8.440232e-01 -1.548462e-01 1.317166e+01 > Total dipole moment: 47 5.570733e+00 -6.363987e-01 -4.717221e-02 5.607164e+00 1.415939e+01 -1.617565e+00 -1.198998e-01 1.425199e+01 > Total dipole moment: 48 5.961389e+00 -6.756337e-01 -7.249196e-03 5.999558e+00 1.515234e+01 -1.717290e+00 -1.842562e-02 1.524936e+01 > Total dipole moment: 49 5.819869e+00 8.493988e-01 -1.350086e-02 5.881542e+00 1.479263e+01 2.158957e+00 -3.431576e-02 1.494939e+01 < Electronic dipole moment: 0 1.012444e-02 -2.136713e-02 5.086683e-04 2.364989e-02 2.573377e-02 -5.430985e-02 1.292906e-03 6.011205e-02 < Electronic dipole moment: 1 2.867808e-03 -7.060394e-02 -2.386179e-03 7.070244e-02 7.289242e-03 -1.794574e-01 -6.065063e-03 1.797077e-01 < Electronic dipole moment: 2 -1.128621e-02 -2.714823e-02 -2.152523e-02 3.643817e-02 -2.868670e-02 -6.900394e-02 -5.471169e-02 9.261662e-02 < Electronic dipole moment: 3 -6.375303e-02 -4.016955e-02 -2.618465e-02 7.977266e-02 -1.620441e-01 -1.021008e-01 -6.655475e-02 2.027619e-01 < Electronic dipole moment: 4 1.319874e-01 9.655127e-02 3.772255e-02 1.678267e-01 3.354786e-01 2.454089e-01 9.588117e-02 4.265731e-01 < Electronic dipole moment: 5 8.905492e-02 5.178229e-02 2.334764e-02 1.056281e-01 2.263551e-01 1.316175e-01 5.934379e-02 2.684799e-01 < Electronic dipole moment: 6 4.348167e-02 4.104651e-02 1.987668e-02 6.301233e-02 1.105194e-01 1.043298e-01 5.052148e-02 1.601614e-01 < Electronic dipole moment: 7 8.909737e-03 -1.014310e-01 4.537098e-03 1.019226e-01 2.264630e-02 -2.578119e-01 1.153215e-02 2.590614e-01 < Electronic dipole moment: 8 -7.442852e-02 -5.440755e-02 -4.043137e-02 1.006702e-01 -1.891785e-01 -1.382902e-01 -1.027663e-01 2.558781e-01 < Electronic dipole moment: 9 4.641557e-02 -4.832491e-03 9.263954e-03 4.757708e-02 1.179766e-01 -1.228297e-02 2.354663e-02 1.209289e-01 < Electronic dipole moment: 10 -7.985263e-03 -2.041186e-02 8.450573e-03 2.349087e-02 -2.029652e-02 -5.188179e-02 2.147922e-02 5.970784e-02 < Electronic dipole moment: 11 -1.839566e-02 -9.015110e-02 -5.754646e-03 9.218859e-02 -4.675712e-02 -2.291413e-01 -1.462686e-02 2.343201e-01 < Electronic dipole moment: 12 5.125301e-03 -7.246100e-02 -3.661460e-03 7.273426e-02 1.302722e-02 -1.841775e-01 -9.306505e-03 1.848721e-01 < Electronic dipole moment: 13 4.557068e-02 -9.753758e-03 1.202172e-02 4.812842e-02 1.158291e-01 -2.479159e-02 3.055617e-02 1.223303e-01 < Electronic dipole moment: 14 7.277895e-02 3.061481e-02 2.252821e-02 8.210702e-02 1.849857e-01 7.781509e-02 5.726102e-02 2.086953e-01 < Electronic dipole moment: 15 7.471441e-02 1.951090e-02 2.126273e-02 8.009384e-02 1.899051e-01 4.959178e-02 5.404448e-02 2.035783e-01 < Electronic dipole moment: 16 -3.649947e-02 -4.335508e-02 -4.102557e-02 6.996408e-02 -9.277243e-02 -1.101976e-01 -1.042766e-01 1.778310e-01 < Electronic dipole moment: 17 -2.907005e-02 -1.740615e-01 6.988270e-03 1.766107e-01 -7.388871e-02 -4.424204e-01 1.776241e-02 4.488996e-01 < Electronic dipole moment: 18 1.241495e-01 1.238194e-01 3.546291e-02 1.788909e-01 3.155566e-01 3.147175e-01 9.013775e-02 4.546954e-01 < Electronic dipole moment: 19 5.861257e-02 -1.472977e-02 3.441911e-03 6.053302e-02 1.489783e-01 -3.743935e-02 8.748466e-03 1.538596e-01 < Electronic dipole moment: 20 -4.004792e-03 -1.624361e-02 -1.485971e-03 1.679587e-02 -1.017917e-02 -4.128713e-02 -3.776962e-03 4.269085e-02 < Electronic dipole moment: 21 -1.775410e-02 -3.978938e-02 -8.308619e-03 4.435578e-02 -4.512643e-02 -1.011345e-01 -2.111841e-02 1.127412e-01 < Electronic dipole moment: 22 -1.093260e-01 -5.735195e-02 -2.227350e-02 1.254493e-01 -2.778789e-01 -1.457741e-01 -5.661361e-02 3.188603e-01 < Electronic dipole moment: 23 -5.268897e-02 -2.445032e-02 -3.672358e-02 6.872094e-02 -1.339220e-01 -6.214652e-02 -9.334205e-02 1.746712e-01 < Electronic dipole moment: 24 -5.836966e-02 -4.818768e-02 -2.260601e-02 7.899432e-02 -1.483609e-01 -1.224809e-01 -5.745876e-02 2.007836e-01 < Electronic dipole moment: 25 -4.821013e-02 -1.252770e-01 4.792130e-03 1.343187e-01 -1.225379e-01 -3.184225e-01 1.218038e-02 3.414042e-01 < Electronic dipole moment: 26 -3.313782e-02 -5.595771e-02 -2.421864e-02 6.939685e-02 -8.422796e-02 -1.422303e-01 -6.155765e-02 1.763892e-01 < Electronic dipole moment: 27 -2.411237e-02 -1.331549e-01 3.112150e-03 1.353562e-01 -6.128755e-02 -3.384460e-01 7.910297e-03 3.440413e-01 < Electronic dipole moment: 28 6.317113e-02 7.858330e-02 3.843842e-02 1.079048e-01 1.605650e-01 1.997389e-01 9.770075e-02 2.742666e-01 < Electronic dipole moment: 29 6.735751e-02 6.660013e-02 1.940587e-02 9.669126e-02 1.712058e-01 1.692807e-01 4.932481e-02 2.457647e-01 < Electronic dipole moment: 30 3.582875e-02 3.042633e-02 1.397085e-02 4.903718e-02 9.106761e-02 7.733602e-02 3.551038e-02 1.246401e-01 < Electronic dipole moment: 31 -4.117498e-02 -2.133951e-02 6.027724e-03 4.676631e-02 -1.046564e-01 -5.423965e-02 1.532095e-02 1.188681e-01 < Electronic dipole moment: 32 -2.253725e-03 5.856071e-03 -9.138584e-03 1.108542e-02 -5.728399e-03 1.488465e-02 -2.322797e-02 2.817634e-02 < Electronic dipole moment: 33 1.399594e-02 -9.898542e-03 3.091072e-03 1.741902e-02 3.557415e-02 -2.515959e-02 7.856722e-03 4.427475e-02 < Electronic dipole moment: 34 5.079894e-03 -1.673641e-03 3.501514e-03 6.392730e-03 1.291181e-02 -4.253971e-03 8.899962e-03 1.624870e-02 < Electronic dipole moment: 35 3.916561e-03 -4.580658e-03 6.433073e-03 8.815118e-03 9.954906e-03 -1.164287e-02 1.635124e-02 2.240580e-02 < Electronic dipole moment: 36 -5.316108e-02 -5.203296e-02 -4.232214e-02 8.558442e-02 -1.351220e-01 -1.322546e-01 -1.075722e-01 2.175339e-01 < Electronic dipole moment: 37 -1.203532e-02 -3.968066e-02 -4.046023e-02 5.793474e-02 -3.059074e-02 -1.008582e-01 -1.028397e-01 1.472555e-01 < Electronic dipole moment: 38 5.628154e-03 -1.835151e-01 1.486282e-02 1.842019e-01 1.430534e-02 -4.664488e-01 3.777752e-02 4.681947e-01 < Electronic dipole moment: 39 1.633867e-01 1.396784e-01 4.260579e-02 2.191358e-01 4.152875e-01 3.550272e-01 1.082931e-01 5.569879e-01 < Electronic dipole moment: 40 8.824579e-02 -1.306315e-02 7.169237e-03 8.949505e-02 2.242985e-01 -3.320323e-02 1.822239e-02 2.274738e-01 < Electronic dipole moment: 41 2.651450e-02 -2.397557e-02 3.301377e-03 3.589911e-02 6.739316e-02 -6.093982e-02 8.391265e-03 9.124644e-02 < Electronic dipole moment: 42 2.633889e-02 -1.570803e-02 3.377912e-03 3.085270e-02 6.694679e-02 -3.992583e-02 8.585799e-03 7.841977e-02 < Electronic dipole moment: 43 -8.757755e-02 -7.428794e-02 -4.236993e-02 1.224081e-01 -2.226000e-01 -1.888211e-01 -1.076936e-01 3.111303e-01 < Electronic dipole moment: 44 -6.715432e-02 -6.559036e-02 -5.337504e-02 1.079847e-01 -1.706893e-01 -1.667141e-01 -1.356659e-01 2.744698e-01 < Electronic dipole moment: 45 -4.535644e-02 -2.065034e-01 3.535446e-03 2.114553e-01 -1.152846e-01 -5.248793e-01 8.986210e-03 5.374659e-01 < Electronic dipole moment: 46 1.101434e-01 1.111190e-01 3.100438e-02 1.595001e-01 2.799567e-01 2.824364e-01 7.880529e-02 4.054089e-01 < Electronic dipole moment: 47 -5.075378e-02 -5.711509e-02 -2.226347e-02 7.958481e-02 -1.290033e-01 -1.451721e-01 -5.658810e-02 2.022844e-01 < Electronic dipole moment: 48 3.556116e-02 -3.926405e-02 -4.576324e-03 5.317146e-02 9.038747e-02 -9.979927e-02 -1.163186e-02 1.351484e-01 < Electronic dipole moment: 49 -2.718740e-02 -3.933908e-02 -8.968246e-03 4.865334e-02 -6.910350e-02 -9.998999e-02 -2.279501e-02 1.236645e-01 > Electronic dipole moment: 0 6.597195e+00 -1.528810e-01 -4.067894e-03 6.598967e+00 1.676840e+01 -3.885849e-01 -1.033956e-02 1.677291e+01 > Electronic dipole moment: 1 6.597196e+00 -1.528811e-01 -4.067885e-03 6.598969e+00 1.676840e+01 -3.885850e-01 -1.033953e-02 1.677291e+01 > Electronic dipole moment: 2 6.597980e+00 -1.528841e-01 -4.062993e-03 6.599752e+00 1.677040e+01 -3.885928e-01 -1.032710e-02 1.677490e+01 > Electronic dipole moment: 3 6.597721e+00 -1.528939e-01 -4.071300e-03 6.599493e+00 1.676974e+01 -3.886176e-01 -1.034821e-02 1.677424e+01 > Electronic dipole moment: 4 7.529433e+00 -1.564891e-01 1.804232e-03 7.531059e+00 1.913791e+01 -3.977558e-01 4.585901e-03 1.914205e+01 > Electronic dipole moment: 5 7.699652e+00 -1.851111e-01 -1.327743e-02 7.701888e+00 1.957057e+01 -4.705057e-01 -3.374786e-02 1.957625e+01 > Electronic dipole moment: 6 7.696213e+00 -1.897117e-01 -6.421843e-03 7.698553e+00 1.956183e+01 -4.821992e-01 -1.632270e-02 1.956777e+01 > Electronic dipole moment: 7 6.597714e+00 -1.529012e-01 -4.067145e-03 6.599486e+00 1.676972e+01 -3.886363e-01 -1.033765e-02 1.677422e+01 > Electronic dipole moment: 8 6.607470e+00 -1.532355e-01 -4.028171e-03 6.609248e+00 1.679452e+01 -3.894859e-01 -1.023859e-02 1.679904e+01 > Electronic dipole moment: 9 6.593144e+00 -1.561686e-01 -4.320109e-03 6.594995e+00 1.675810e+01 -3.969410e-01 -1.098063e-02 1.676281e+01 > Electronic dipole moment: 10 6.599149e+00 -1.529411e-01 -4.085305e-03 6.600922e+00 1.677337e+01 -3.887376e-01 -1.038381e-02 1.677787e+01 > Electronic dipole moment: 11 6.599424e+00 -1.529493e-01 -4.070351e-03 6.601197e+00 1.677407e+01 -3.887585e-01 -1.034580e-02 1.677857e+01 > Electronic dipole moment: 12 6.569346e+00 -1.600318e-01 -5.235894e-03 6.571297e+00 1.669762e+01 -4.067603e-01 -1.330832e-02 1.670257e+01 > Electronic dipole moment: 13 6.506611e+00 -5.398265e-01 -2.809003e-02 6.529027e+00 1.653816e+01 -1.372102e+00 -7.139774e-02 1.659513e+01 > Electronic dipole moment: 14 6.597249e+00 -1.541292e-01 -4.145661e-03 6.599051e+00 1.676854e+01 -3.917575e-01 -1.053722e-02 1.677312e+01 > Electronic dipole moment: 15 6.598932e+00 -1.552311e-01 -4.375187e-03 6.600759e+00 1.677281e+01 -3.945583e-01 -1.112062e-02 1.677746e+01 > Electronic dipole moment: 16 6.637040e+00 -2.356366e-01 -2.287636e-03 6.641222e+00 1.686968e+01 -5.989286e-01 -5.814592e-03 1.688031e+01 > Electronic dipole moment: 17 6.723402e+00 -4.447586e-01 2.120538e-03 6.738097e+00 1.708919e+01 -1.130464e+00 5.389870e-03 1.712654e+01 > Electronic dipole moment: 18 6.602102e+00 -1.379111e-01 -3.967812e-03 6.603543e+00 1.678087e+01 -3.505352e-01 -1.008517e-02 1.678454e+01 > Electronic dipole moment: 19 6.633019e+00 -2.391405e-01 -2.265512e-03 6.637329e+00 1.685946e+01 -6.078345e-01 -5.758359e-03 1.687041e+01 > Electronic dipole moment: 20 6.561079e+00 -2.944500e-02 -6.066715e-03 6.561148e+00 1.667660e+01 -7.484174e-02 -1.542005e-02 1.667678e+01 > Electronic dipole moment: 21 6.476216e+00 1.123013e-01 -9.981766e-03 6.477198e+00 1.646090e+01 2.854416e-01 -2.537112e-02 1.646340e+01 > Electronic dipole moment: 22 6.395205e+00 -2.057944e-01 -1.432260e-02 6.398532e+00 1.625499e+01 -5.230774e-01 -3.640443e-02 1.626345e+01 > Electronic dipole moment: 23 6.351659e+00 -6.664336e-01 3.077350e-03 6.386526e+00 1.614431e+01 -1.693905e+00 7.821844e-03 1.623293e+01 > Electronic dipole moment: 24 6.592263e+00 -1.533928e-01 -4.405759e-03 6.594049e+00 1.675587e+01 -3.898857e-01 -1.119833e-02 1.676040e+01 > Electronic dipole moment: 25 6.258206e+00 7.876530e-01 -3.129410e-03 6.307579e+00 1.590678e+01 2.002015e+00 -7.954168e-03 1.603227e+01 > Electronic dipole moment: 26 6.133581e+00 -2.130428e-01 -2.196366e-02 6.137319e+00 1.559001e+01 -5.415009e-01 -5.582608e-02 1.559951e+01 > Electronic dipole moment: 27 6.509862e+00 -1.896852e-01 -6.611308e-03 6.512629e+00 1.654642e+01 -4.821318e-01 -1.680427e-02 1.655345e+01 > Electronic dipole moment: 28 6.531797e+00 -1.807869e-01 -4.769116e-03 6.534300e+00 1.660218e+01 -4.595146e-01 -1.212189e-02 1.660854e+01 > Electronic dipole moment: 29 6.588551e+00 -1.567657e-01 -4.301708e-03 6.590417e+00 1.674643e+01 -3.984587e-01 -1.093385e-02 1.675117e+01 > Electronic dipole moment: 30 6.592489e+00 -1.547224e-01 -4.200535e-03 6.594305e+00 1.675644e+01 -3.932651e-01 -1.067670e-02 1.676106e+01 > Electronic dipole moment: 31 5.563825e+00 -5.340149e-01 -3.007902e-02 5.589474e+00 1.414183e+01 -1.357331e+00 -7.645326e-02 1.420703e+01 > Electronic dipole moment: 32 5.897753e+00 -6.234786e-01 4.514207e-03 5.930618e+00 1.499060e+01 -1.584725e+00 1.147397e-02 1.507413e+01 > Electronic dipole moment: 33 5.739530e+00 7.691851e-01 -1.675676e-03 5.790842e+00 1.458843e+01 1.955074e+00 -4.259143e-03 1.471886e+01 > Electronic dipole moment: 34 5.243858e+00 -6.174400e-01 -3.288135e-02 5.280186e+00 1.332856e+01 -1.569376e+00 -8.357608e-02 1.342090e+01 > Electronic dipole moment: 35 5.251412e+00 -6.177607e-01 -3.264510e-02 5.287724e+00 1.334776e+01 -1.570191e+00 -8.297558e-02 1.344006e+01 > Electronic dipole moment: 36 5.635927e+00 -6.516806e-01 6.702621e-03 5.673482e+00 1.432510e+01 -1.656407e+00 1.703637e-02 1.442056e+01 > Electronic dipole moment: 37 5.643359e+00 -6.540795e-01 7.728273e-03 5.681142e+00 1.434399e+01 -1.662505e+00 1.964331e-02 1.444003e+01 > Electronic dipole moment: 38 5.491830e+00 8.735046e-01 9.659464e-04 5.560864e+00 1.395884e+01 2.220228e+00 2.455191e-03 1.413431e+01 > Electronic dipole moment: 39 5.500651e+00 8.737756e-01 1.196368e-03 5.569619e+00 1.398126e+01 2.220917e+00 3.040866e-03 1.415656e+01 > Electronic dipole moment: 40 5.949417e+00 -5.688621e-01 -2.988462e-02 5.976626e+00 1.512191e+01 -1.445904e+00 -7.595915e-02 1.519107e+01 > Electronic dipole moment: 41 6.255286e+00 -6.458442e-01 6.410259e-03 6.288541e+00 1.589935e+01 -1.641573e+00 1.629326e-02 1.598388e+01 > Electronic dipole moment: 42 6.121075e+00 7.587396e-01 -6.583038e-04 6.167921e+00 1.555822e+01 1.928524e+00 -1.673242e-03 1.567729e+01 > Electronic dipole moment: 43 7.170141e+00 -1.515015e-01 4.736562e-03 7.171743e+00 1.822468e+01 -3.850784e-01 1.203914e-02 1.822876e+01 > Electronic dipole moment: 44 7.331288e+00 -1.710256e-01 -1.025120e-02 7.333290e+00 1.863428e+01 -4.347037e-01 -2.605596e-02 1.863937e+01 > Electronic dipole moment: 45 7.333653e+00 -1.767703e-01 -1.715818e-03 7.335783e+00 1.864029e+01 -4.493053e-01 -4.361176e-03 1.864570e+01 > Electronic dipole moment: 46 5.198807e+00 -3.207286e-01 -4.677677e-02 5.208901e+00 1.321405e+01 -8.152110e-01 -1.188947e-01 1.323971e+01 > Electronic dipole moment: 47 5.598420e+00 -6.250632e-01 -3.302781e-02 5.633303e+00 1.422977e+01 -1.588752e+00 -8.394833e-02 1.431843e+01 > Electronic dipole moment: 48 5.989076e+00 -6.642981e-01 6.895205e-03 6.025809e+00 1.522272e+01 -1.688478e+00 1.752587e-02 1.531608e+01 > Electronic dipole moment: 49 5.847555e+00 8.607344e-01 6.435458e-04 5.910564e+00 1.486301e+01 2.187769e+00 1.635730e-03 1.502316e+01 < Transition dipole moment: 0 -> 1 -1.118444e-01 -1.561784e-01 -2.573410e-02 1.938121e-01 -2.842803e-01 -3.969660e-01 -6.540957e-02 4.926212e-01 < Transition dipole moment: 0 -> 2 3.500864e-02 6.457831e-02 1.359872e+00 1.361854e+00 8.898311e-02 1.641417e-01 3.456449e+00 3.461489e+00 < Transition dipole moment: 0 -> 3 1.620835e-01 1.345262e+00 -7.365429e-02 1.356992e+00 4.119752e-01 3.419316e+00 -1.872106e-01 3.449129e+00 < Transition dipole moment: 0 -> 4 -1.749022e-03 -9.050795e-02 -1.317183e-01 1.598263e-01 -4.445571e-03 -2.300483e-01 -3.347945e-01 4.062380e-01 < Transition dipole moment: 0 -> 5 -2.060249e-02 -1.358927e-02 -1.975793e-02 3.161497e-02 -5.236631e-02 -3.454047e-02 -5.021965e-02 8.035726e-02 < Transition dipole moment: 0 -> 6 -2.355488e-03 2.308803e-03 1.808612e-02 1.838441e-02 -5.987055e-03 5.868393e-03 4.597035e-02 4.672853e-02 < Transition dipole moment: 0 -> 7 -6.284093e-02 -5.323691e-03 1.589540e-01 1.710079e-01 -1.597258e-01 -1.353148e-02 4.040208e-01 4.346587e-01 < Transition dipole moment: 0 -> 8 -1.548297e+00 2.493868e-01 5.129108e-02 1.569092e+00 -3.935380e+00 6.338781e-01 1.303689e-01 3.988235e+00 < Transition dipole moment: 0 -> 9 5.792669e-02 2.826650e-02 6.839943e-01 6.870245e-01 1.472350e-01 7.184628e-02 1.738540e+00 1.746243e+00 < Transition dipole moment: 0 -> 10 -1.559158e-01 -6.352135e-01 2.343820e-02 6.544886e-01 -3.962984e-01 -1.614552e+00 5.957398e-02 1.663544e+00 < Transition dipole moment: 0 -> 11 4.371942e-02 1.174372e-01 -2.539840e-02 1.278592e-01 1.111237e-01 2.984957e-01 -6.455631e-02 3.249856e-01 < Transition dipole moment: 0 -> 12 -1.835135e-02 -1.988203e-02 -2.396885e-01 2.412108e-01 -4.664449e-02 -5.053510e-02 -6.092276e-01 6.130969e-01 < Transition dipole moment: 0 -> 13 1.226145e-03 3.436391e-03 -3.688926e-02 3.706926e-02 3.116549e-03 8.734437e-03 -9.376317e-02 9.422067e-02 < Transition dipole moment: 0 -> 14 -4.024922e-03 7.641114e-03 -4.159243e-03 9.585715e-03 -1.023033e-02 1.942178e-02 -1.057174e-02 2.436446e-02 < Transition dipole moment: 0 -> 15 -2.384050e-03 -1.768759e-03 2.179608e-03 3.682783e-03 -6.059652e-03 -4.495739e-03 5.540011e-03 9.360704e-03 < Transition dipole moment: 0 -> 16 7.450206e-03 -3.664228e-02 -6.123607e-01 6.135013e-01 1.893654e-02 -9.313540e-02 -1.556466e+00 1.559365e+00 < Transition dipole moment: 0 -> 17 -4.651214e-03 -6.666583e-01 4.862223e-02 6.684452e-01 -1.182221e-02 -1.694477e+00 1.235854e-01 1.699019e+00 < Transition dipole moment: 0 -> 18 4.208700e-03 6.234557e-02 1.747129e-02 6.488397e-02 1.069745e-02 1.584667e-01 4.440761e-02 1.649186e-01 < Transition dipole moment: 0 -> 19 -2.322641e-03 -2.435729e-02 -2.689451e-02 3.635913e-02 -5.903567e-03 -6.191006e-02 -6.835903e-02 9.241572e-02 < Transition dipole moment: 0 -> 20 -1.309714e-02 1.722918e-02 -1.333568e-02 2.542086e-02 -3.328961e-02 4.379221e-02 -3.389593e-02 6.461339e-02 < Transition dipole moment: 0 -> 21 4.028466e-01 6.174913e-02 1.869918e-02 4.079804e-01 1.023934e+00 1.569507e-01 4.752858e-02 1.036983e+00 < Transition dipole moment: 0 -> 22 -8.601329e-03 -2.077280e-03 -4.300465e-03 9.838290e-03 -2.186240e-02 -5.279921e-03 -1.093069e-02 2.500644e-02 < Transition dipole moment: 0 -> 23 1.363854e-02 -1.117716e-03 2.597930e-04 1.368673e-02 3.466572e-02 -2.840951e-03 6.603281e-04 3.478820e-02 < Transition dipole moment: 0 -> 24 -2.478471e-03 5.419958e-03 1.717469e-02 1.817935e-02 -6.299647e-03 1.377616e-02 4.365371e-02 4.620730e-02 < Transition dipole moment: 0 -> 25 -1.105736e-03 1.531997e-02 -3.839056e-02 4.134923e-02 -2.810501e-03 3.893948e-02 -9.757908e-02 1.050993e-01 < Transition dipole moment: 0 -> 26 -1.993180e-03 6.246820e-04 2.615843e-03 3.347481e-03 -5.066159e-03 1.587784e-03 6.648811e-03 8.508449e-03 < Transition dipole moment: 0 -> 27 3.354249e-03 4.601006e-02 -1.493655e-01 1.563273e-01 8.525652e-03 1.169459e-01 -3.796494e-01 3.973445e-01 < Transition dipole moment: 0 -> 28 -1.924436e-02 8.941509e-02 7.431029e-01 7.487105e-01 -4.891429e-02 2.272705e-01 1.888780e+00 1.903033e+00 < Transition dipole moment: 0 -> 29 -9.485346e-02 6.244805e-01 -8.089179e-02 6.368019e-01 -2.410935e-01 1.587272e+00 -2.056065e-01 1.618589e+00 < Transition dipole moment: 0 -> 30 1.234456e-01 3.129465e-01 1.489131e-02 3.367433e-01 3.137674e-01 7.954308e-01 3.784994e-02 8.559163e-01 < Transition dipole moment: 0 -> 31 4.299735e-02 1.243232e-01 6.373826e-02 1.461766e-01 1.092884e-01 3.159982e-01 1.620065e-01 3.715440e-01 < Transition dipole moment: 0 -> 32 1.073663e-02 -3.119279e-03 1.969313e-02 2.264563e-02 2.728979e-02 -7.928418e-03 5.005496e-02 5.755946e-02 < Transition dipole moment: 0 -> 33 -5.049212e-03 -4.498664e-02 1.043535e-01 1.137495e-01 -1.283382e-02 -1.143447e-01 2.652403e-01 2.891225e-01 < Transition dipole moment: 0 -> 34 3.305217e-02 3.172199e-01 -1.388295e-01 3.478427e-01 8.401024e-02 8.062927e-01 -3.528695e-01 8.841281e-01 < Transition dipole moment: 0 -> 35 -1.494908e-02 -1.471995e-01 -2.666062e-01 3.049099e-01 -3.799678e-02 -3.741440e-01 -6.776454e-01 7.750037e-01 < Transition dipole moment: 0 -> 36 3.954567e-02 4.870303e-04 1.030319e-03 3.956209e-02 1.005151e-01 1.237908e-03 2.618810e-03 1.005568e-01 < Transition dipole moment: 0 -> 37 2.760136e-02 4.405296e-04 5.786873e-03 2.820491e-02 7.015567e-02 1.119715e-03 1.470877e-02 7.168974e-02 < Transition dipole moment: 0 -> 38 5.694093e-02 1.267048e-03 6.591126e-04 5.695884e-02 1.447294e-01 3.220516e-03 1.675298e-03 1.447750e-01 < Transition dipole moment: 0 -> 39 1.083132e+00 -2.032955e-02 -2.610359e-03 1.083326e+00 2.753049e+00 -5.167256e-02 -6.634871e-03 2.753542e+00 < Transition dipole moment: 0 -> 40 2.792473e-02 3.658863e-04 7.821329e-03 2.900169e-02 7.097761e-02 9.299904e-04 1.987984e-02 7.371495e-02 < Transition dipole moment: 0 -> 41 1.032320e-03 4.708500e-03 2.592559e-03 5.473300e-03 2.623897e-03 1.196782e-02 6.589628e-03 1.391174e-02 < Transition dipole moment: 0 -> 42 8.032183e-02 -5.645468e-03 3.350375e-04 8.052068e-02 2.041578e-01 -1.434935e-02 8.515807e-04 2.046632e-01 < Transition dipole moment: 0 -> 43 1.040201e+00 -1.199663e-02 2.954886e-03 1.040274e+00 2.643928e+00 -3.049241e-02 7.510573e-03 2.644114e+00 < Transition dipole moment: 0 -> 44 -3.749651e-02 -1.814612e-02 -2.385025e-01 2.421130e-01 -9.530663e-02 -4.612285e-02 -6.062130e-01 6.153901e-01 < Transition dipole moment: 0 -> 45 -1.547467e-01 -2.241018e-01 1.376219e-02 2.726858e-01 -3.933270e-01 -5.696100e-01 3.498001e-02 6.930983e-01 < Transition dipole moment: 0 -> 46 3.804169e-02 4.191453e-03 4.178408e-03 3.849932e-02 9.669236e-02 1.065361e-02 1.062046e-02 9.785553e-02 < Transition dipole moment: 0 -> 47 -7.926593e-01 3.568011e-02 4.913767e-03 7.934771e-01 -2.014739e+00 9.068981e-02 1.248955e-02 2.016818e+00 < Transition dipole moment: 0 -> 48 2.401292e-03 -4.424909e-03 -6.948841e-03 8.580933e-03 6.103476e-03 -1.124700e-02 -1.766220e-02 2.181056e-02 < Transition dipole moment: 0 -> 49 -1.126068e-03 5.031786e-03 -3.464105e-03 6.211837e-03 -2.862181e-03 1.278953e-02 -8.804879e-03 1.578892e-02 > Transition dipole moment: 0 -> 1 -1.439809e-03 1.999898e-05 -3.105492e-06 1.439951e-03 -3.659630e-03 5.083233e-05 -7.893375e-06 3.659991e-03 > Transition dipole moment: 0 -> 2 -3.333316e-02 4.193204e-04 -3.371033e-04 3.333750e-02 -8.472446e-02 1.065806e-03 -8.568314e-04 8.473550e-02 > Transition dipole moment: 0 -> 3 -1.078189e-02 -7.811557e-05 -3.193556e-03 1.124517e-02 -2.740482e-02 -1.985500e-04 -8.117212e-03 2.858239e-02 > Transition dipole moment: 0 -> 4 -1.152947e+00 1.628560e-02 -6.981784e-03 1.153083e+00 -2.930500e+00 4.139388e-02 -1.774593e-02 2.930846e+00 > Transition dipole moment: 0 -> 5 6.363880e-02 -8.148394e-02 -1.501098e-01 1.822704e-01 1.617537e-01 -2.071116e-01 -3.815412e-01 4.632852e-01 > Transition dipole moment: 0 -> 6 6.578582e-02 -1.568865e-01 7.157440e-02 1.845645e-01 1.672109e-01 -3.987659e-01 1.819240e-01 4.691163e-01 > Transition dipole moment: 0 -> 7 -2.956963e-02 6.307540e-04 -1.699088e-03 2.962512e-02 -7.515853e-02 1.603217e-03 -4.318652e-03 7.529957e-02 > Transition dipole moment: 0 -> 8 -1.296246e-01 2.521708e-04 6.504970e-04 1.296265e-01 -3.294730e-01 6.409544e-04 1.653399e-03 3.294777e-01 > Transition dipole moment: 0 -> 9 6.505510e-02 -1.206462e-04 -9.157868e-04 6.506165e-02 1.653536e-01 -3.066521e-04 -2.327698e-03 1.653703e-01 > Transition dipole moment: 0 -> 10 1.338964e-03 -1.439350e-03 -8.392913e-03 8.620066e-03 3.403307e-03 -3.658463e-03 -2.133266e-02 2.191003e-02 > Transition dipole moment: 0 -> 11 6.074786e-03 -6.116503e-03 2.191311e-03 8.894745e-03 1.544057e-02 -1.554660e-02 5.569759e-03 2.260819e-02 > Transition dipole moment: 0 -> 12 -1.130138e-03 -2.474187e-03 -3.733531e-02 3.743427e-02 -2.872524e-03 -6.288757e-03 -9.489692e-02 9.514844e-02 > Transition dipole moment: 0 -> 13 1.558012e-01 6.442948e-01 -2.876171e-02 6.634885e-01 3.960073e-01 1.637634e+00 -7.310498e-02 1.686420e+00 > Transition dipole moment: 0 -> 14 2.832263e-03 4.173370e-02 -7.684684e-03 4.252972e-02 7.198895e-03 1.060765e-01 -1.953252e-02 1.080998e-01 > Transition dipole moment: 0 -> 15 -1.006747e-02 9.920846e-02 -1.325919e-03 9.972678e-02 -2.558897e-02 2.521628e-01 -3.370152e-03 2.534803e-01 > Transition dipole moment: 0 -> 16 2.929000e-02 -2.450142e-02 1.185030e-01 1.245038e-01 7.444777e-02 -6.227640e-02 3.012047e-01 3.164570e-01 > Transition dipole moment: 0 -> 17 -4.107450e-02 1.438108e-02 2.209773e-01 2.252219e-01 -1.044010e-01 3.655306e-02 5.616684e-01 5.724571e-01 > Transition dipole moment: 0 -> 18 6.554184e-02 -5.910528e-02 4.235363e-02 9.789279e-02 1.665908e-01 -1.502307e-01 1.076522e-01 2.488187e-01 > Transition dipole moment: 0 -> 19 3.422265e-02 -4.024394e-02 1.092497e-01 1.213518e-01 8.698532e-02 -1.022899e-01 2.776850e-01 3.084455e-01 > Transition dipole moment: 0 -> 20 -1.153629e-01 1.411392e-01 3.966141e-02 1.865527e-01 -2.932234e-01 3.587402e-01 1.008093e-01 4.741697e-01 > Transition dipole moment: 0 -> 21 -1.728221e-01 2.349992e-01 5.079480e-03 2.917498e-01 -4.392701e-01 5.973086e-01 1.291075e-02 7.415541e-01 > Transition dipole moment: 0 -> 22 3.938412e-01 -6.419467e-02 -6.847755e-03 3.990974e-01 1.001045e+00 -1.631666e-01 -1.740526e-02 1.014405e+00 > Transition dipole moment: 0 -> 23 -9.025817e-03 2.720293e-05 1.468038e-01 1.470810e-01 -2.294134e-02 6.914298e-05 3.731382e-01 3.738428e-01 > Transition dipole moment: 0 -> 24 1.533849e-02 -1.199535e-03 -2.080836e-02 2.587849e-02 3.898655e-02 -3.048913e-03 -5.288959e-02 6.577656e-02 > Transition dipole moment: 0 -> 25 4.836417e-02 -7.802063e-02 -6.971113e-03 9.205927e-02 1.229295e-01 -1.983087e-01 -1.771880e-02 2.339914e-01 > Transition dipole moment: 0 -> 26 2.330147e-01 -1.046934e-01 -7.961779e-03 2.555777e-01 5.922644e-01 -2.661042e-01 -2.023683e-02 6.496138e-01 > Transition dipole moment: 0 -> 27 7.492792e-02 1.657779e-02 1.294554e-03 7.675084e-02 1.904478e-01 4.213656e-02 3.290430e-03 1.950812e-01 > Transition dipole moment: 0 -> 28 3.399426e-03 -3.129108e-03 -8.595582e-02 8.607991e-02 8.640480e-03 -7.953401e-03 -2.184780e-01 2.187934e-01 > Transition dipole moment: 0 -> 29 2.114930e-02 3.305312e-03 7.285439e-03 2.261185e-02 5.375617e-02 8.401266e-03 1.851774e-02 5.747359e-02 > Transition dipole moment: 0 -> 30 1.292314e-02 -4.585300e-04 -1.662054e-02 2.105849e-02 3.284734e-02 -1.165467e-03 -4.224520e-02 5.352535e-02 > Transition dipole moment: 0 -> 31 2.988735e-01 -7.171521e-03 4.758208e-03 2.989974e-01 7.596608e-01 -1.822819e-02 1.209416e-02 7.599757e-01 > Transition dipole moment: 0 -> 32 -5.627068e-03 -2.643791e-04 8.265145e-02 8.284320e-02 -1.430258e-02 -6.719848e-04 2.100791e-01 2.105664e-01 > Transition dipole moment: 0 -> 33 8.894100e-02 -6.707057e-02 -1.685308e-03 1.114083e-01 2.260655e-01 -1.704764e-01 -4.283625e-03 2.831716e-01 > Transition dipole moment: 0 -> 34 -8.096249e-05 4.761609e-03 -1.220202e-01 1.221131e-01 -2.057862e-04 1.210281e-02 -3.101444e-01 3.103805e-01 > Transition dipole moment: 0 -> 35 1.885624e-02 3.624337e-02 2.201199e-02 4.640762e-02 4.792779e-02 9.212148e-02 5.594891e-02 1.179564e-01 > Transition dipole moment: 0 -> 36 -6.667015e-02 -2.833227e-02 4.686303e-03 7.259192e-02 -1.694586e-01 -7.201347e-02 1.191140e-02 1.845103e-01 > Transition dipole moment: 0 -> 37 1.812408e-02 7.064825e-03 1.406022e-02 2.400174e-02 4.606682e-02 1.795700e-02 3.573752e-02 6.100636e-02 > Transition dipole moment: 0 -> 38 6.291376e-03 -3.341617e-03 4.855848e-04 7.140281e-03 1.599109e-02 -8.493545e-03 1.234234e-03 1.814879e-02 > Transition dipole moment: 0 -> 39 -2.980923e-02 1.956097e-02 4.580206e-04 3.565714e-02 -7.576751e-02 4.971904e-02 1.164172e-03 9.063142e-02 > Transition dipole moment: 0 -> 40 -6.359486e-01 -5.155845e-02 6.506935e-03 6.380684e-01 -1.616421e+00 -1.310485e-01 1.653898e-02 1.621808e+00 > Transition dipole moment: 0 -> 41 1.730292e-02 8.862506e-04 -1.939157e-01 1.946881e-01 4.397964e-02 2.252625e-03 -4.928846e-01 4.948480e-01 > Transition dipole moment: 0 -> 42 -2.928318e-01 2.812706e-01 1.204926e-03 4.060358e-01 -7.443044e-01 7.149186e-01 3.062616e-03 1.032040e+00 > Transition dipole moment: 0 -> 43 4.110646e-01 -1.200120e-02 -3.944208e-03 4.112586e-01 1.044822e+00 -3.050401e-02 -1.002518e-02 1.045315e+00 > Transition dipole moment: 0 -> 44 -3.611821e-03 2.356213e-02 1.540597e-01 1.558930e-01 -9.180336e-03 5.988898e-02 3.915809e-01 3.962405e-01 > Transition dipole moment: 0 -> 45 -1.218145e-02 1.532108e-01 -3.510608e-02 1.576527e-01 -3.096216e-02 3.894232e-01 -8.923079e-02 4.007134e-01 > Transition dipole moment: 0 -> 46 1.342253e-02 1.545762e-02 5.063457e-01 5.067594e-01 3.411668e-02 3.928937e-02 1.287003e+00 1.288054e+00 > Transition dipole moment: 0 -> 47 -4.212823e-01 -4.524982e-02 2.423036e-03 4.237124e-01 -1.070793e+00 -1.150136e-01 6.158746e-03 1.076970e+00 > Transition dipole moment: 0 -> 48 1.128239e-02 8.142052e-04 -1.454683e-01 1.459075e-01 2.867698e-02 2.069504e-03 -3.697437e-01 3.708598e-01 > Transition dipole moment: 0 -> 49 -1.437808e-01 2.066169e-01 -1.254135e-03 2.517242e-01 -3.654545e-01 5.251679e-01 -3.187693e-03 6.398191e-01 < (inc. core rep.): -1.185671e+01 -3.226400e+02 > (inc. core rep.): 4.090989e+00 1.113224e+02 < Energy of MO: 0 occ -1.270923e+00 -3.458385e+01 < Energy of MO: 1 occ -8.305417e-01 -2.260037e+01 < Energy of MO: 2 occ -5.669559e-01 -1.542778e+01 < Energy of MO: 3 occ -5.648142e-01 -1.536950e+01 < Energy of MO: 4 occ -4.996473e-01 -1.359620e+01 < Energy of MO: 5 occ -4.425299e-01 -1.204195e+01 < Energy of MO: 6 occ -4.384160e-01 -1.193000e+01 < Energy of MO: 7 unocc 1.457715e-01 3.966677e+00 < Energy of MO: 8 unocc 1.483982e-01 4.038153e+00 < Energy of MO: 9 unocc 1.508288e-01 4.104294e+00 < Energy of MO: 10 unocc 1.560210e-01 4.245581e+00 < Energy of MO: 11 unocc 1.738398e-01 4.730459e+00 < Energy of MO: 12 unocc 1.808359e-01 4.920834e+00 < Energy of MO: 13 unocc 1.839963e-01 5.006834e+00 > Energy of MO: 0 occ -3.536667e+00 -9.623838e+01 > Energy of MO: 1 occ -3.087485e+00 -8.401543e+01 > Energy of MO: 2 occ -2.807666e+00 -7.640108e+01 > Energy of MO: 3 occ -2.801162e+00 -7.622410e+01 > Energy of MO: 4 occ -2.710865e+00 -7.376698e+01 > Energy of MO: 5 occ -2.652649e+00 -7.218283e+01 > Energy of MO: 6 occ -2.580907e+00 -7.023061e+01 > Energy of MO: 7 unocc -2.518803e+00 -6.854067e+01 > Energy of MO: 8 unocc -2.504984e+00 -6.816463e+01 > Energy of MO: 9 unocc -2.498964e+00 -6.800083e+01 > Energy of MO: 10 unocc -2.441798e+00 -6.644523e+01 > Energy of MO: 11 unocc -2.103187e+00 -5.723110e+01 > Energy of MO: 12 unocc -2.047859e+00 -5.572552e+01 > Energy of MO: 13 unocc -2.027243e+00 -5.516454e+01 < Electronic energy(SCF): -1.212575e+01 -3.299611e+02 > Electronic energy(SCF): 4.324247e+00 1.176697e+02 < Total Dipole moment(SCF): -9.516280e-02 -3.236123e-02 3.185552e-02 1.054418e-01 -2.418798e-01 -8.225406e-02 8.096867e-02 2.680065e-01 > Total Dipole moment(SCF): 6.398106e+00 -2.343986e-01 4.336919e-02 6.402545e+00 1.626237e+01 -5.957819e-01 1.102335e-01 1.627365e+01 < Electronic Dipole moment(SCF): -6.560722e-02 2.512578e-02 2.717331e-02 7.532597e-02 -1.667570e-01 6.386337e-02 6.906768e-02 1.914596e-01 > Electronic Dipole moment(SCF): 6.427661e+00 -1.769116e-01 3.868698e-02 6.430212e+00 1.633749e+01 -4.496645e-01 9.833252e-02 1.634397e+01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.169490e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.140277e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 4.161543e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 3.663331e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 3.767790e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 3.616478e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 3.876352e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 4.012179e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -5.829581e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.504221e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Excitation energies: 1 2.698368e-01 7.342693e+00 5.552405e-01 (5 -> 9) < Excitation energies: 2 2.864341e-01 7.794330e+00 8.194365e-01 (6 -> 7) < Excitation energies: 3 2.892145e-01 7.869989e+00 7.181694e-01 (5 -> 7) < Excitation energies: 4 2.944230e-01 8.011721e+00 -6.347186e-01 (6 -> 10) < Excitation energies: 5 2.969906e-01 8.081590e+00 4.555720e-01 (5 -> 10) < Excitation energies: 6 3.008738e-01 8.187259e+00 5.779903e-01 (5 -> 13) < Excitation energies: 7 3.245130e-01 8.830519e+00 -6.522664e-01 (6 -> 9) < Excitation energies: 8 3.251790e-01 8.848643e+00 -7.939783e-01 (4 -> 7) < Excitation energies: 9 3.366993e-01 9.162126e+00 8.261022e-01 (6 -> 11) < Excitation energies: 10 3.398507e-01 9.247883e+00 8.753582e-01 (5 -> 11) < Excitation energies: 11 3.435659e-01 9.348978e+00 4.637147e-01 (5 -> 9) < Excitation energies: 12 3.477066e-01 9.461653e+00 4.665513e-01 (6 -> 8) < Excitation energies: 13 3.505407e-01 9.538774e+00 6.614689e-01 (5 -> 12) < Excitation energies: 14 3.617243e-01 9.843099e+00 5.710785e-01 (6 -> 13) < Excitation energies: 15 3.640292e-01 9.905819e+00 5.546098e-01 (6 -> 12) < Excitation energies: 16 3.895481e-01 1.060023e+01 8.075113e-01 (4 -> 8) < Excitation energies: 17 3.943489e-01 1.073087e+01 8.900738e-01 (4 -> 9) < Excitation energies: 18 4.011423e-01 1.091573e+01 8.252666e-01 (4 -> 10) < Excitation energies: 19 4.046667e-01 1.101163e+01 8.634860e-01 (4 -> 12) < Excitation energies: 20 4.055085e-01 1.103453e+01 9.518572e-01 (4 -> 13) < Excitation energies: 21 4.140163e-01 1.126605e+01 8.115755e-01 (4 -> 11) < Excitation energies: 22 4.357182e-01 1.185659e+01 -7.237143e-01 (3 -> 7) < Excitation energies: 23 4.383690e-01 1.192872e+01 -7.171431e-01 (2 -> 7) < Excitation energies: 24 4.663472e-01 1.269006e+01 7.150952e-01 (3 -> 8) < Excitation energies: 25 4.704169e-01 1.280080e+01 6.390093e-01 (2 -> 8) < Excitation energies: 26 4.732044e-01 1.287665e+01 6.887897e-01 (3 -> 9) < Excitation energies: 27 4.754722e-01 1.293836e+01 8.239125e-01 (2 -> 9) < Excitation energies: 28 4.792380e-01 1.304083e+01 7.463848e-01 (3 -> 10) < Excitation energies: 29 4.830805e-01 1.314539e+01 7.039680e-01 (2 -> 10) < Excitation energies: 30 4.885943e-01 1.329543e+01 5.461084e-01 (3 -> 12) < Excitation energies: 31 4.916764e-01 1.337930e+01 7.951187e-01 (3 -> 11) < Excitation energies: 32 4.931322e-01 1.341892e+01 8.122888e-01 (2 -> 11) < Excitation energies: 33 4.970904e-01 1.352663e+01 -7.257111e-01 (2 -> 12) < Excitation energies: 34 5.041323e-01 1.371825e+01 6.667655e-01 (2 -> 13) < Excitation energies: 35 5.056855e-01 1.376051e+01 5.800410e-01 (3 -> 13) < Excitation energies: 36 7.121759e-01 1.937945e+01 8.826177e-01 (1 -> 7) < Excitation energies: 37 7.179589e-01 1.953681e+01 8.833470e-01 (1 -> 8) < Excitation energies: 38 7.199055e-01 1.958978e+01 9.326115e-01 (1 -> 9) < Excitation energies: 39 7.306617e-01 1.988248e+01 9.270980e-01 (1 -> 10) < Excitation energies: 40 7.479971e-01 2.035420e+01 8.028363e-01 (1 -> 12) < Excitation energies: 41 7.502351e-01 2.041510e+01 7.138269e-01 (1 -> 13) < Excitation energies: 42 7.505546e-01 2.042379e+01 6.571975e-01 (1 -> 11) < Excitation energies: 43 1.111090e+00 3.023454e+01 -7.233280e-01 (0 -> 7) < Excitation energies: 44 1.153561e+00 3.139024e+01 8.588259e-01 (0 -> 8) < Excitation energies: 45 1.156542e+00 3.147136e+01 9.350851e-01 (0 -> 9) < Excitation energies: 46 1.166756e+00 3.174930e+01 9.249432e-01 (0 -> 10) < Excitation energies: 47 1.175528e+00 3.198801e+01 8.493298e-01 (0 -> 11) < Excitation energies: 48 1.181629e+00 3.215403e+01 9.818218e-01 (0 -> 12) < Excitation energies: 49 1.184753e+00 3.223904e+01 9.851069e-01 (0 -> 13) > Excitation energies: 1 -5.328447e-02 -1.449956e+00 1.695674e-03 (6 -> 7) > Excitation energies: 2 -4.215011e-02 -1.146972e+00 2.271786e-02 (6 -> 7) > Excitation energies: 3 -1.260571e-02 -3.430217e-01 2.745748e-02 (6 -> 7) > Excitation energies: 4 3.152116e-02 8.577412e-01 9.701801e-01 (6 -> 7) > Excitation energies: 5 3.870800e-02 1.053307e+00 9.972955e-01 (6 -> 8) > Excitation energies: 6 4.555106e-02 1.239517e+00 9.980838e-01 (6 -> 9) > Excitation energies: 7 7.941111e-02 2.160903e+00 3.973036e-02 (6 -> 7) > Excitation energies: 8 8.870969e-02 2.413933e+00 8.322852e-02 (6 -> 7) > Excitation energies: 9 1.586956e-01 4.318361e+00 9.099098e-02 (6 -> 11) > Excitation energies: 10 1.904894e-01 5.183521e+00 3.031485e-02 (6 -> 8) > Excitation energies: 11 1.967857e-01 5.354855e+00 3.081270e-02 (6 -> 9) > Excitation energies: 12 2.042757e-01 5.558670e+00 1.383889e-01 (6 -> 10) > Excitation energies: 13 2.596780e-01 7.066255e+00 9.198521e-01 (5 -> 11) > Excitation energies: 14 2.810628e-01 7.648169e+00 1.351450e-01 (5 -> 11) > Excitation energies: 15 2.844314e-01 7.739833e+00 1.968314e-02 (5 -> 13) > Excitation energies: 16 2.950022e-01 8.027483e+00 1.833057e-01 (5 -> 12) > Excitation energies: 17 2.990746e-01 8.138299e+00 9.364862e-01 (5 -> 12) > Excitation energies: 18 3.007316e-01 8.183388e+00 -1.749839e-01 (5 -> 13) > Excitation energies: 19 3.010918e-01 8.193192e+00 -1.053259e-01 (5 -> 13) > Excitation energies: 20 3.045128e-01 8.286280e+00 7.305039e-01 (5 -> 13) > Excitation energies: 21 3.069295e-01 8.352045e+00 4.860006e-02 (6 -> 11) > Excitation energies: 22 3.414928e-01 9.292566e+00 5.820706e-01 (6 -> 11) > Excitation energies: 23 3.544410e-01 9.644909e+00 9.378360e-01 (6 -> 12) > Excitation energies: 24 3.572252e-01 9.720669e+00 -9.113523e-02 (5 -> 10) > Excitation energies: 25 3.744776e-01 1.019014e+01 8.858828e-01 (6 -> 13) > Excitation energies: 26 4.138390e-01 1.126122e+01 6.230400e-01 (6 -> 11) > Excitation energies: 27 4.894974e-01 1.332001e+01 2.706434e-01 (4 -> 11) > Excitation energies: 28 5.304540e-01 1.443450e+01 1.768930e-01 (4 -> 12) > Excitation energies: 29 5.474338e-01 1.489655e+01 -5.974299e-02 (4 -> 11) > Excitation energies: 30 5.532284e-01 1.505423e+01 1.004667e-01 (4 -> 11) > Excitation energies: 31 5.605405e-01 1.525320e+01 9.179673e-01 (4 -> 11) > Excitation energies: 32 5.860556e-01 1.594751e+01 9.252999e-01 (4 -> 12) > Excitation energies: 33 6.049752e-01 1.646234e+01 9.298422e-01 (4 -> 13) > Excitation energies: 34 6.956590e-01 1.893000e+01 9.686659e-01 (3 -> 11) > Excitation energies: 35 6.966989e-01 1.895829e+01 9.718345e-01 (2 -> 11) > Excitation energies: 36 7.509013e-01 2.043323e+01 9.902066e-01 (3 -> 12) > Excitation energies: 37 7.538276e-01 2.051286e+01 9.919437e-01 (2 -> 12) > Excitation energies: 38 7.716255e-01 2.099717e+01 9.431032e-01 (3 -> 13) > Excitation energies: 39 7.723021e-01 2.101558e+01 9.458961e-01 (2 -> 13) > Excitation energies: 40 8.665374e-01 2.357987e+01 9.320564e-01 (1 -> 11) > Excitation energies: 41 8.888244e-01 2.418634e+01 9.432831e-01 (1 -> 12) > Excitation energies: 42 9.098938e-01 2.475967e+01 9.204697e-01 (1 -> 13) > Excitation energies: 43 9.883138e-01 2.689360e+01 9.766005e-01 (0 -> 7) > Excitation energies: 44 1.013916e+00 2.759028e+01 9.970488e-01 (0 -> 8) > Excitation energies: 45 1.020180e+00 2.776072e+01 9.975487e-01 (0 -> 9) > Excitation energies: 46 1.049750e+00 2.856539e+01 9.854992e-01 (0 -> 10) > Excitation energies: 47 1.386499e+00 3.772887e+01 9.851237e-01 (0 -> 11) > Excitation energies: 48 1.430729e+00 3.893242e+01 9.790805e-01 (0 -> 12) > Excitation energies: 49 1.450799e+00 3.947858e+01 9.775121e-01 (0 -> 13) < Total dipole moment: 0 -9.516280e-02 -3.236123e-02 3.185552e-02 1.054418e-01 -2.418798e-01 -8.225406e-02 8.096867e-02 2.680065e-01 < Total dipole moment: 1 -1.135378e-01 -8.318597e-02 7.833532e-02 1.610812e-01 -2.885844e-01 -2.114377e-01 1.991086e-01 4.094277e-01 < Total dipole moment: 2 -9.388901e-02 -3.791419e-02 7.155827e-03 1.015078e-01 -2.386421e-01 -9.636828e-02 1.818830e-02 2.580072e-01 < Total dipole moment: 3 -2.056004e-01 -3.098566e-02 1.442430e-02 2.084219e-01 -5.225842e-01 -7.875771e-02 3.666291e-02 5.297558e-01 < Total dipole moment: 4 5.545003e-02 8.552644e-02 -1.934748e-02 1.037487e-01 1.409399e-01 2.173866e-01 -4.917639e-02 2.637031e-01 < Total dipole moment: 5 1.156720e-02 6.876795e-02 -5.170869e-03 6.992546e-02 2.940090e-02 1.747907e-01 -1.314304e-02 1.777328e-01 < Total dipole moment: 6 -7.587742e-02 3.380317e-02 -2.454060e-04 8.306682e-02 -1.928612e-01 8.591911e-02 -6.237601e-04 2.111348e-01 < Total dipole moment: 7 -1.113584e-01 -1.018981e-01 9.238566e-02 1.769718e-01 -2.830448e-01 -2.589993e-01 2.348210e-01 4.498176e-01 < Total dipole moment: 8 -1.852202e-01 -5.919218e-02 -8.078819e-03 1.946163e-01 -4.707828e-01 -1.504516e-01 -2.053431e-02 4.946653e-01 < Total dipole moment: 9 -7.555244e-03 -6.195736e-03 7.614594e-02 7.677026e-02 -1.920352e-02 -1.574799e-02 1.935437e-01 1.951306e-01 < Total dipole moment: 10 -1.090016e-01 -2.848441e-02 5.219269e-02 1.241643e-01 -2.770544e-01 -7.240017e-02 1.326606e-01 3.155943e-01 < Total dipole moment: 11 -1.350283e-01 -1.059241e-01 5.892597e-02 1.814520e-01 -3.432079e-01 -2.692323e-01 1.497749e-01 4.612052e-01 < Total dipole moment: 12 -9.276606e-02 -5.855608e-02 9.235977e-02 1.434039e-01 -2.357879e-01 -1.488347e-01 2.347552e-01 3.644965e-01 < Total dipole moment: 13 -1.041106e-02 -4.284323e-03 1.837689e-02 2.155124e-02 -2.646229e-02 -1.088966e-02 4.670941e-02 5.477779e-02 < Total dipole moment: 14 6.748768e-03 4.806710e-02 2.564988e-03 4.860629e-02 1.715366e-02 1.221744e-01 6.519551e-03 1.235449e-01 < Total dipole moment: 15 4.028514e-02 2.823813e-02 1.884121e-04 4.919674e-02 1.023946e-01 7.177418e-02 4.788958e-04 1.250457e-01 < Total dipole moment: 16 -1.903817e-01 -4.467323e-02 8.094653e-02 2.116441e-01 -4.839020e-01 -1.135480e-01 2.057456e-01 5.379457e-01 < Total dipole moment: 17 -1.441073e-01 -2.369018e-01 7.082052e-02 2.861904e-01 -3.662843e-01 -6.021445e-01 1.800078e-01 7.274236e-01 < Total dipole moment: 18 2.725724e-02 1.060319e-01 -5.268458e-02 1.214965e-01 6.928100e-02 2.695063e-01 -1.339109e-01 3.088132e-01 < Total dipole moment: 19 3.531695e-02 -1.521860e-02 -2.783169e-02 4.747100e-02 8.976675e-02 -3.868182e-02 -7.074112e-02 1.206593e-01 < Total dipole moment: 20 -9.767661e-02 -9.783239e-03 4.086134e-03 9.825034e-02 -2.482692e-01 -2.486652e-02 1.038592e-02 2.497275e-01 < Total dipole moment: 21 -8.203725e-02 -4.999605e-02 3.456179e-02 1.020991e-01 -2.085179e-01 -1.270773e-01 8.784734e-02 2.595102e-01 < Total dipole moment: 22 -3.015135e-01 -7.098678e-02 3.366602e-02 3.115813e-01 -7.663711e-01 -1.804304e-01 8.557051e-02 7.919609e-01 < Total dipole moment: 23 -1.480104e-01 -3.109219e-02 5.446584e-03 1.513389e-01 -3.762050e-01 -7.902848e-02 1.384384e-02 3.846653e-01 < Total dipole moment: 24 -2.474789e-01 -6.624328e-02 9.097787e-02 2.718657e-01 -6.290287e-01 -1.683737e-01 2.312427e-01 6.910137e-01 < Total dipole moment: 25 -2.045835e-01 -8.627519e-02 8.030991e-02 2.361091e-01 -5.199995e-01 -2.192897e-01 2.041275e-01 6.001295e-01 < Total dipole moment: 26 -2.148077e-01 -1.539043e-01 8.890554e-02 2.788065e-01 -5.459868e-01 -3.911858e-01 2.259754e-01 7.086557e-01 < Total dipole moment: 27 -1.617328e-01 -2.049821e-01 8.239048e-02 2.737943e-01 -4.110838e-01 -5.210126e-01 2.094158e-01 6.959159e-01 < Total dipole moment: 28 -9.196281e-02 7.064431e-02 -1.583214e-02 1.170403e-01 -2.337462e-01 1.795600e-01 -4.024130e-02 2.974869e-01 < Total dipole moment: 29 -3.327268e-02 9.250553e-02 -2.681047e-02 1.018977e-01 -8.457073e-02 2.351257e-01 -6.814542e-02 2.589982e-01 < Total dipole moment: 30 -7.987036e-02 -2.922706e-03 9.273926e-03 8.046007e-02 -2.030103e-01 -7.428778e-03 2.357197e-02 2.045091e-01 < Total dipole moment: 31 -2.027612e-01 -5.156284e-02 5.733346e-02 2.169285e-01 -5.153677e-01 -1.310597e-01 1.457271e-01 5.513772e-01 < Total dipole moment: 32 -7.930860e-02 -1.415793e-02 3.444960e-02 8.761893e-02 -2.015824e-01 -3.598588e-02 8.756217e-02 2.227051e-01 < Total dipole moment: 33 -4.268682e-02 -1.529239e-02 -1.027547e-03 4.535502e-02 -1.084991e-01 -3.886939e-02 -2.611764e-03 1.152810e-01 < Total dipole moment: 34 -1.094123e-01 -8.798506e-04 9.729125e-03 1.098475e-01 -2.780983e-01 -2.236358e-03 2.472898e-02 2.792046e-01 < Total dipole moment: 35 -8.642643e-02 -8.719444e-03 3.670011e-03 8.694266e-02 -2.196741e-01 -2.216262e-02 9.328240e-03 2.209862e-01 < Total dipole moment: 36 -1.731971e-01 -6.218629e-02 2.259121e-02 1.854042e-01 -4.402231e-01 -1.580618e-01 5.742114e-02 4.712506e-01 < Total dipole moment: 37 -1.757641e-01 -4.058674e-02 1.341727e-01 2.248168e-01 -4.467478e-01 -1.031612e-01 3.410331e-01 5.714275e-01 < Total dipole moment: 38 -1.066545e-01 -2.514964e-01 1.182002e-01 2.976524e-01 -2.710887e-01 -6.392403e-01 3.004350e-01 7.565570e-01 < Total dipole moment: 39 5.442397e-02 1.296468e-01 -1.514811e-02 1.414204e-01 1.383320e-01 3.295293e-01 -3.850266e-02 3.594548e-01 < Total dipole moment: 40 4.517383e-02 -3.268248e-02 3.821366e-02 6.759514e-02 1.148204e-01 -8.307060e-02 9.712946e-02 1.718097e-01 < Total dipole moment: 41 -2.722448e-02 -2.483602e-02 5.268343e-02 6.429264e-02 -6.919773e-02 -6.312688e-02 1.339080e-01 1.634156e-01 < Total dipole moment: 42 -3.853788e-02 -2.460194e-02 6.475931e-02 7.927289e-02 -9.795354e-02 -6.253190e-02 1.646018e-01 2.014916e-01 < Total dipole moment: 43 -2.826827e-01 -7.776412e-02 3.993835e-02 2.958916e-01 -7.185079e-01 -1.976567e-01 1.015132e-01 7.520816e-01 < Total dipole moment: 44 -3.241688e-01 -6.581571e-02 1.152838e-01 3.502963e-01 -8.239551e-01 -1.672869e-01 2.930222e-01 8.903644e-01 < Total dipole moment: 45 -2.455680e-01 -2.695746e-01 1.071275e-01 3.800663e-01 -6.241718e-01 -6.851905e-01 2.722909e-01 9.660325e-01 < Total dipole moment: 46 -8.984221e-02 1.023665e-01 -2.401411e-02 1.383011e-01 -2.283562e-01 2.601897e-01 -6.103780e-02 3.515264e-01 < Total dipole moment: 47 -2.213788e-01 -7.271536e-02 6.968080e-02 2.432108e-01 -5.626888e-01 -1.848240e-01 1.771110e-01 6.181803e-01 < Total dipole moment: 48 -5.284326e-02 -4.836515e-02 -6.601691e-05 7.163520e-02 -1.343142e-01 -1.229320e-01 -1.677983e-04 1.820786e-01 < Total dipole moment: 49 -2.092020e-01 -2.698910e-02 3.789207e-02 2.143122e-01 -5.317386e-01 -6.859948e-02 9.631206e-02 5.447274e-01 > Total dipole moment: 0 6.398106e+00 -2.343986e-01 4.336919e-02 6.402545e+00 1.626237e+01 -5.957819e-01 1.102335e-01 1.627365e+01 > Total dipole moment: 1 6.398108e+00 -2.343986e-01 4.336920e-02 6.402547e+00 1.626237e+01 -5.957819e-01 1.102335e-01 1.627366e+01 > Total dipole moment: 2 6.398541e+00 -2.343992e-01 4.336998e-02 6.402980e+00 1.626347e+01 -5.957836e-01 1.102355e-01 1.627475e+01 > Total dipole moment: 3 6.398738e+00 -2.343994e-01 4.337018e-02 6.403177e+00 1.626397e+01 -5.957839e-01 1.102360e-01 1.627525e+01 > Total dipole moment: 4 7.185795e+00 -2.354476e-01 4.454858e-02 7.189789e+00 1.826447e+01 -5.984482e-01 1.132312e-01 1.827462e+01 > Total dipole moment: 5 7.453221e+00 -2.836995e-01 8.525124e-02 7.459105e+00 1.894420e+01 -7.210924e-01 2.166871e-01 1.895916e+01 > Total dipole moment: 6 7.435383e+00 -2.740545e-01 5.216764e-02 7.440615e+00 1.889886e+01 -6.965773e-01 1.325970e-01 1.891216e+01 > Total dipole moment: 7 6.399463e+00 -2.344442e-01 4.337778e-02 6.403903e+00 1.626582e+01 -5.958980e-01 1.102553e-01 1.627710e+01 > Total dipole moment: 8 6.405513e+00 -2.346361e-01 4.338212e-02 6.409956e+00 1.628119e+01 -5.963855e-01 1.102664e-01 1.629249e+01 > Total dipole moment: 9 6.393866e+00 -2.378808e-01 4.360649e-02 6.398439e+00 1.625159e+01 -6.046327e-01 1.108367e-01 1.626321e+01 > Total dipole moment: 10 6.399292e+00 -2.344701e-01 4.341006e-02 6.403733e+00 1.626538e+01 -5.959638e-01 1.103374e-01 1.627667e+01 > Total dipole moment: 11 6.399234e+00 -2.344468e-01 4.337230e-02 6.403674e+00 1.626523e+01 -5.959044e-01 1.102414e-01 1.627652e+01 > Total dipole moment: 12 6.375787e+00 -2.402776e-01 4.252150e-02 6.380454e+00 1.620564e+01 -6.107249e-01 1.080789e-01 1.621750e+01 > Total dipole moment: 13 6.323241e+00 -6.403792e-01 5.769122e-02 6.355847e+00 1.607208e+01 -1.627682e+00 1.466365e-01 1.615495e+01 > Total dipole moment: 14 6.399444e+00 -2.391011e-01 4.363920e-02 6.404058e+00 1.626577e+01 -6.077345e-01 1.109198e-01 1.627750e+01 > Total dipole moment: 15 6.398134e+00 -2.343636e-01 4.336229e-02 6.402572e+00 1.626244e+01 -5.956931e-01 1.102160e-01 1.627372e+01 > Total dipole moment: 16 6.410374e+00 -2.530990e-01 4.253696e-02 6.415510e+00 1.629355e+01 -6.433137e-01 1.081182e-01 1.630660e+01 > Total dipole moment: 17 6.607760e+00 -7.178814e-01 1.928554e-02 6.646670e+00 1.679525e+01 -1.824673e+00 4.901898e-02 1.689415e+01 > Total dipole moment: 18 6.400379e+00 -2.088641e-01 4.306672e-02 6.403931e+00 1.626814e+01 -5.308797e-01 1.094647e-01 1.627717e+01 > Total dipole moment: 19 6.400850e+00 -2.249942e-01 4.331326e-02 6.404950e+00 1.626934e+01 -5.718784e-01 1.100913e-01 1.627976e+01 > Total dipole moment: 20 6.259916e+00 2.037670e-01 4.769591e-02 6.263413e+00 1.591112e+01 5.179241e-01 1.212309e-01 1.592001e+01 > Total dipole moment: 21 6.396537e+00 -2.339250e-01 4.341617e-02 6.400960e+00 1.625838e+01 -5.945783e-01 1.103529e-01 1.626962e+01 > Total dipole moment: 22 6.164162e+00 -3.237467e-01 5.256084e-02 6.172882e+00 1.566774e+01 -8.228822e-01 1.335964e-01 1.568990e+01 > Total dipole moment: 23 6.096520e+00 -7.473610e-01 2.698416e-02 6.142217e+00 1.549581e+01 -1.899603e+00 6.858690e-02 1.561196e+01 > Total dipole moment: 24 6.391572e+00 -2.390892e-01 4.283897e-02 6.396186e+00 1.624576e+01 -6.077042e-01 1.088858e-01 1.625749e+01 > Total dipole moment: 25 6.026596e+00 7.122936e-01 4.556433e-02 6.068715e+00 1.531808e+01 1.810470e+00 1.158130e-01 1.542514e+01 > Total dipole moment: 26 6.113787e+00 -2.801413e-01 5.420402e-02 6.120442e+00 1.553970e+01 -7.120484e-01 1.377729e-01 1.555661e+01 > Total dipole moment: 27 6.306291e+00 -2.726314e-01 4.433982e-02 6.312337e+00 1.602900e+01 -6.929600e-01 1.127006e-01 1.604436e+01 > Total dipole moment: 28 6.329366e+00 -2.627141e-01 4.068578e-02 6.334946e+00 1.608765e+01 -6.677528e-01 1.034130e-01 1.610183e+01 > Total dipole moment: 29 6.392188e+00 -2.367853e-01 4.336322e-02 6.396719e+00 1.624732e+01 -6.018483e-01 1.102183e-01 1.625884e+01 > Total dipole moment: 30 6.385868e+00 -2.398640e-01 4.343466e-02 6.390519e+00 1.623126e+01 -6.096735e-01 1.103999e-01 1.624308e+01 > Total dipole moment: 31 5.367353e+00 -6.104679e-01 5.273938e-02 5.402216e+00 1.364245e+01 -1.551655e+00 1.340501e-01 1.373107e+01 > Total dipole moment: 32 5.668887e+00 -6.989543e-01 1.483749e-02 5.711833e+00 1.440888e+01 -1.776565e+00 3.771315e-02 1.451803e+01 > Total dipole moment: 33 5.504342e+00 7.005713e-01 3.268129e-02 5.548843e+00 1.399065e+01 1.780675e+00 8.306757e-02 1.410375e+01 > Total dipole moment: 34 5.064601e+00 -7.079556e-01 5.903302e-02 5.114183e+00 1.287293e+01 -1.799444e+00 1.500470e-01 1.299896e+01 > Total dipole moment: 35 5.063245e+00 -7.096137e-01 6.446837e-02 5.113135e+00 1.286949e+01 -1.803659e+00 1.638623e-01 1.299630e+01 > Total dipole moment: 36 5.444968e+00 -7.328449e-01 1.499570e-02 5.494084e+00 1.383973e+01 -1.862706e+00 3.811527e-02 1.396457e+01 > Total dipole moment: 37 5.442738e+00 -7.309599e-01 2.113284e-02 5.491643e+00 1.383406e+01 -1.857915e+00 5.371433e-02 1.395837e+01 > Total dipole moment: 38 5.298768e+00 8.063861e-01 3.511647e-02 5.359891e+00 1.346813e+01 2.049629e+00 8.925718e-02 1.362349e+01 > Total dipole moment: 39 5.297978e+00 8.028603e-01 3.998786e-02 5.358615e+00 1.346612e+01 2.040668e+00 1.016390e-01 1.362024e+01 > Total dipole moment: 40 5.767599e+00 -6.548424e-01 5.742572e-02 5.804939e+00 1.465978e+01 -1.664444e+00 1.459617e-01 1.475469e+01 > Total dipole moment: 41 6.060048e+00 -7.245196e-01 1.657431e-02 6.103227e+00 1.540311e+01 -1.841546e+00 4.212770e-02 1.551286e+01 > Total dipole moment: 42 5.923269e+00 6.852370e-01 3.653918e-02 5.962885e+00 1.505545e+01 1.741699e+00 9.287335e-02 1.515614e+01 > Total dipole moment: 43 6.888769e+00 -2.249498e-01 3.267744e-02 6.892518e+00 1.750951e+01 -5.717655e-01 8.305778e-02 1.751904e+01 > Total dipole moment: 44 7.147685e+00 -2.654527e-01 7.263233e-02 7.152982e+00 1.816761e+01 -6.747135e-01 1.846130e-01 1.818107e+01 > Total dipole moment: 45 7.130532e+00 -2.555385e-01 3.938533e-02 7.135218e+00 1.812401e+01 -6.495142e-01 1.001075e-01 1.813592e+01 > Total dipole moment: 46 5.001838e+00 -4.002905e-01 -1.023584e-02 5.017840e+00 1.271341e+01 -1.017437e+00 -2.601693e-02 1.275408e+01 > Total dipole moment: 47 5.411608e+00 -7.160842e-01 5.910073e-02 5.459100e+00 1.375494e+01 -1.820105e+00 1.502191e-01 1.387565e+01 > Total dipole moment: 48 5.790028e+00 -7.437775e-01 1.540070e-02 5.837625e+00 1.471679e+01 -1.890494e+00 3.914467e-02 1.483777e+01 > Total dipole moment: 49 5.646041e+00 7.923247e-01 3.503559e-02 5.701472e+00 1.435081e+01 2.013889e+00 8.905161e-02 1.449170e+01 < Electronic dipole moment: 0 -6.560722e-02 2.512578e-02 2.717331e-02 7.532597e-02 -1.667570e-01 6.386337e-02 6.906768e-02 1.914596e-01 < Electronic dipole moment: 1 -8.398222e-02 -2.569896e-02 7.365312e-02 1.146221e-01 -2.134616e-01 -6.532026e-02 1.872076e-01 2.913404e-01 < Electronic dipole moment: 2 -6.433343e-02 1.957282e-02 2.473619e-03 6.729045e-02 -1.635193e-01 4.974916e-02 6.287313e-03 1.710353e-01 < Electronic dipole moment: 3 -1.760448e-01 2.650135e-02 9.742087e-03 1.782947e-01 -4.474614e-01 6.735972e-02 2.476192e-02 4.531801e-01 < Electronic dipole moment: 4 8.500561e-02 1.430134e-01 -2.402969e-02 1.680959e-01 2.160627e-01 3.635040e-01 -6.107738e-02 4.272572e-01 < Electronic dipole moment: 5 4.112278e-02 1.262550e-01 -9.853077e-03 1.331483e-01 1.045237e-01 3.209082e-01 -2.504403e-02 3.384294e-01 < Electronic dipole moment: 6 -4.632184e-02 9.129018e-02 -4.927615e-03 1.024885e-01 -1.177384e-01 2.320365e-01 -1.252475e-02 2.604998e-01 < Electronic dipole moment: 7 -8.180279e-02 -4.441114e-02 8.770345e-02 1.278903e-01 -2.079220e-01 -1.128819e-01 2.229200e-01 3.250649e-01 < Electronic dipole moment: 8 -1.556646e-01 -1.705174e-03 -1.276103e-02 1.561961e-01 -3.956600e-01 -4.334121e-03 -3.243530e-02 3.970110e-01 < Electronic dipole moment: 9 2.200033e-02 5.129127e-02 7.146373e-02 9.067455e-02 5.591928e-02 1.303694e-01 1.816427e-01 2.304718e-01 < Electronic dipole moment: 10 -7.944601e-02 2.900260e-02 4.751049e-02 9.700549e-02 -2.019316e-01 7.371726e-02 1.207596e-01 2.465634e-01 < Electronic dipole moment: 11 -1.054728e-01 -4.843710e-02 5.424377e-02 1.281134e-01 -2.680851e-01 -1.231149e-01 1.378739e-01 3.256319e-01 < Electronic dipole moment: 12 -6.321048e-02 -1.069068e-03 8.767756e-02 1.080928e-01 -1.606650e-01 -2.717301e-03 2.228542e-01 2.747447e-01 < Electronic dipole moment: 13 1.914452e-02 5.320269e-02 1.369468e-02 5.817717e-02 4.866051e-02 1.352278e-01 3.480842e-02 1.478716e-01 < Electronic dipole moment: 14 3.630435e-02 1.055541e-01 -2.117220e-03 1.116430e-01 9.227646e-02 2.682918e-01 -5.381439e-03 2.837682e-01 < Electronic dipole moment: 15 6.984071e-02 8.572514e-02 -4.493797e-03 1.106649e-01 1.775174e-01 2.178916e-01 -1.142209e-02 2.812822e-01 < Electronic dipole moment: 16 -1.608261e-01 1.281378e-02 7.626432e-02 1.784530e-01 -4.087792e-01 3.256939e-02 1.938446e-01 4.535824e-01 < Electronic dipole moment: 17 -1.145517e-01 -1.794148e-01 6.613831e-02 2.229037e-01 -2.911615e-01 -4.560271e-01 1.681068e-01 5.665648e-01 < Electronic dipole moment: 18 5.681282e-02 1.635189e-01 -5.736679e-02 1.823652e-01 1.444038e-01 4.156237e-01 -1.458119e-01 4.635263e-01 < Electronic dipole moment: 19 6.487253e-02 4.226841e-02 -3.251390e-02 8.397748e-02 1.648896e-01 1.074356e-01 -8.264211e-02 2.134495e-01 < Electronic dipole moment: 20 -6.812103e-02 4.770377e-02 -5.960748e-04 8.316538e-02 -1.731464e-01 1.212509e-01 -1.515071e-03 2.113853e-01 < Electronic dipole moment: 21 -5.248167e-02 7.490964e-03 2.987959e-02 6.085417e-02 -1.333951e-01 1.904013e-02 7.594635e-02 1.546759e-01 < Electronic dipole moment: 22 -2.719579e-01 -1.349977e-02 2.898381e-02 2.738310e-01 -6.912483e-01 -3.431300e-02 7.366952e-02 6.960092e-01 < Electronic dipole moment: 23 -1.184548e-01 2.639482e-02 7.643748e-04 1.213624e-01 -3.010822e-01 6.708895e-02 1.942847e-03 3.084724e-01 < Electronic dipole moment: 24 -2.179233e-01 -8.756270e-03 8.629566e-02 2.345510e-01 -5.539059e-01 -2.225622e-02 2.193417e-01 5.961693e-01 < Electronic dipole moment: 25 -1.750279e-01 -2.878818e-02 7.562770e-02 1.928291e-01 -4.448767e-01 -7.317228e-02 1.922265e-01 4.901229e-01 < Electronic dipole moment: 26 -1.852521e-01 -9.641731e-02 8.422333e-02 2.251848e-01 -4.708640e-01 -2.450684e-01 2.140744e-01 5.723629e-01 < Electronic dipole moment: 27 -1.321772e-01 -1.474951e-01 7.770827e-02 2.127538e-01 -3.359610e-01 -3.748951e-01 1.975148e-01 5.407664e-01 < Electronic dipole moment: 28 -6.240723e-02 1.281313e-01 -2.051435e-02 1.439901e-01 -1.586234e-01 3.256774e-01 -5.214229e-02 3.659863e-01 < Electronic dipole moment: 29 -3.717100e-03 1.499925e-01 -3.149267e-02 1.533081e-01 -9.447928e-03 3.812431e-01 -8.004641e-02 3.896704e-01 < Electronic dipole moment: 30 -5.031479e-02 5.456430e-02 4.591718e-03 7.436346e-02 -1.278875e-01 1.386887e-01 1.167098e-02 1.890131e-01 < Electronic dipole moment: 31 -1.732056e-01 5.924169e-03 5.265125e-02 1.811282e-01 -4.402448e-01 1.505774e-02 1.338262e-01 4.603821e-01 < Electronic dipole moment: 32 -4.975302e-02 4.332908e-02 2.976739e-02 7.238004e-02 -1.264596e-01 1.101316e-01 7.566118e-02 1.839717e-01 < Electronic dipole moment: 33 -1.313124e-02 4.219462e-02 -5.709756e-03 4.455801e-02 -3.337630e-02 1.072480e-01 -1.451275e-02 1.132552e-01 < Electronic dipole moment: 34 -7.985669e-02 5.660716e-02 5.046917e-03 9.801496e-02 -2.029755e-01 1.438811e-01 1.282799e-02 2.491292e-01 < Electronic dipole moment: 35 -5.687086e-02 4.876756e-02 -1.012198e-03 7.492392e-02 -1.445513e-01 1.239548e-01 -2.572750e-03 1.904377e-01 < Electronic dipole moment: 36 -1.436415e-01 -4.699281e-03 1.790900e-02 1.448299e-01 -3.651003e-01 -1.194438e-02 4.552015e-02 3.681209e-01 < Electronic dipole moment: 37 -1.462085e-01 1.690027e-02 1.294905e-01 1.960366e-01 -3.716250e-01 4.295621e-02 3.291321e-01 4.982753e-01 < Electronic dipole moment: 38 -7.709891e-02 -1.940094e-01 1.135180e-01 2.376347e-01 -1.959659e-01 -4.931229e-01 2.885340e-01 6.040072e-01 < Electronic dipole moment: 39 8.397955e-02 1.871338e-01 -1.983032e-02 2.060700e-01 2.134548e-01 4.756467e-01 -5.040365e-02 5.237779e-01 < Electronic dipole moment: 40 7.472940e-02 2.480453e-02 3.353145e-02 8.558100e-02 1.899432e-01 6.304683e-02 8.522847e-02 2.175252e-01 < Electronic dipole moment: 41 2.331103e-03 3.265099e-02 4.800123e-02 5.810025e-02 5.925075e-03 8.299056e-02 1.220070e-01 1.476761e-01 < Electronic dipole moment: 42 -8.982301e-03 3.288507e-02 6.007710e-02 6.907509e-02 -2.283074e-02 8.358554e-02 1.527008e-01 1.755714e-01 < Electronic dipole moment: 43 -2.531271e-01 -2.027711e-02 3.525614e-02 2.563738e-01 -6.433851e-01 -5.153928e-02 8.961218e-02 6.516372e-01 < Electronic dipole moment: 44 -2.946132e-01 -8.328705e-03 1.106016e-01 3.148000e-01 -7.488323e-01 -2.116946e-02 2.811212e-01 8.001419e-01 < Electronic dipole moment: 45 -2.160125e-01 -2.120876e-01 1.024452e-01 3.195897e-01 -5.490490e-01 -5.390730e-01 2.603899e-01 8.123161e-01 < Electronic dipole moment: 46 -6.028663e-02 1.598535e-01 -2.869632e-02 1.732371e-01 -1.532334e-01 4.063071e-01 -7.293879e-02 4.403249e-01 < Electronic dipole moment: 47 -1.918232e-01 -1.522835e-02 6.499859e-02 2.031080e-01 -4.875660e-01 -3.870661e-02 1.652100e-01 5.162491e-01 < Electronic dipole moment: 48 -2.328768e-02 9.121861e-03 -4.748226e-03 2.545722e-02 -5.919139e-02 2.318546e-02 -1.206879e-02 6.470581e-02 < Electronic dipole moment: 49 -1.796465e-01 3.049790e-02 3.320986e-02 1.852184e-01 -4.566158e-01 7.751796e-02 8.441107e-02 4.707784e-01 > Electronic dipole moment: 0 6.427661e+00 -1.769116e-01 3.868698e-02 6.430212e+00 1.633749e+01 -4.496645e-01 9.833252e-02 1.634397e+01 > Electronic dipole moment: 1 6.427664e+00 -1.769116e-01 3.868699e-02 6.430214e+00 1.633749e+01 -4.496645e-01 9.833253e-02 1.634398e+01 > Electronic dipole moment: 2 6.428097e+00 -1.769122e-01 3.868777e-02 6.430647e+00 1.633860e+01 -4.496661e-01 9.833452e-02 1.634508e+01 > Electronic dipole moment: 3 6.428294e+00 -1.769124e-01 3.868797e-02 6.430844e+00 1.633910e+01 -4.496664e-01 9.833503e-02 1.634558e+01 > Electronic dipole moment: 4 7.215350e+00 -1.779606e-01 3.986638e-02 7.217654e+00 1.833959e+01 -4.523308e-01 1.013302e-01 1.834545e+01 > Electronic dipole moment: 5 7.482776e+00 -2.262125e-01 8.056903e-02 7.486629e+00 1.901932e+01 -5.749750e-01 2.047861e-01 1.902912e+01 > Electronic dipole moment: 6 7.464939e+00 -2.165675e-01 4.748544e-02 7.468231e+00 1.897399e+01 -5.504598e-01 1.206960e-01 1.898235e+01 > Electronic dipole moment: 7 6.429019e+00 -1.769572e-01 3.869557e-02 6.431570e+00 1.634094e+01 -4.497805e-01 9.835434e-02 1.634742e+01 > Electronic dipole moment: 8 6.435068e+00 -1.771491e-01 3.869991e-02 6.437623e+00 1.635632e+01 -4.502681e-01 9.836537e-02 1.636281e+01 > Electronic dipole moment: 9 6.423422e+00 -1.803938e-01 3.892429e-02 6.426072e+00 1.632671e+01 -4.585153e-01 9.893569e-02 1.633345e+01 > Electronic dipole moment: 10 6.428848e+00 -1.769831e-01 3.872785e-02 6.431400e+00 1.634050e+01 -4.498463e-01 9.843640e-02 1.634699e+01 > Electronic dipole moment: 11 6.428789e+00 -1.769598e-01 3.869010e-02 6.431341e+00 1.634036e+01 -4.497870e-01 9.834043e-02 1.634684e+01 > Electronic dipole moment: 12 6.405342e+00 -1.827906e-01 3.783930e-02 6.408061e+00 1.628076e+01 -4.646075e-01 9.617791e-02 1.628767e+01 > Electronic dipole moment: 13 6.352796e+00 -5.828922e-01 5.300901e-02 6.379702e+00 1.614720e+01 -1.481564e+00 1.347355e-01 1.621559e+01 > Electronic dipole moment: 14 6.429000e+00 -1.816141e-01 3.895699e-02 6.431683e+00 1.634089e+01 -4.616171e-01 9.901882e-02 1.634771e+01 > Electronic dipole moment: 15 6.427690e+00 -1.768766e-01 3.868008e-02 6.430240e+00 1.633756e+01 -4.495757e-01 9.831498e-02 1.634404e+01 > Electronic dipole moment: 16 6.439930e+00 -1.956120e-01 3.785475e-02 6.443011e+00 1.636867e+01 -4.971962e-01 9.621720e-02 1.637650e+01 > Electronic dipole moment: 17 6.637316e+00 -6.603944e-01 1.460334e-02 6.670104e+00 1.687038e+01 -1.678555e+00 3.711799e-02 1.695372e+01 > Electronic dipole moment: 18 6.429935e+00 -1.513771e-01 3.838451e-02 6.431831e+00 1.634327e+01 -3.847622e-01 9.756371e-02 1.634809e+01 > Electronic dipole moment: 19 6.430406e+00 -1.675072e-01 3.863105e-02 6.432703e+00 1.634447e+01 -4.257610e-01 9.819036e-02 1.635030e+01 > Electronic dipole moment: 20 6.289471e+00 2.612540e-01 4.301370e-02 6.295042e+00 1.598624e+01 6.640415e-01 1.093299e-01 1.600040e+01 > Electronic dipole moment: 21 6.426092e+00 -1.764380e-01 3.873396e-02 6.428631e+00 1.633350e+01 -4.484608e-01 9.845192e-02 1.633995e+01 > Electronic dipole moment: 22 6.193718e+00 -2.662597e-01 4.787863e-02 6.199623e+00 1.574286e+01 -6.767647e-01 1.216954e-01 1.575787e+01 > Electronic dipole moment: 23 6.126075e+00 -6.898740e-01 2.230195e-02 6.164838e+00 1.557093e+01 -1.753485e+00 5.668591e-02 1.566946e+01 > Electronic dipole moment: 24 6.421128e+00 -1.816022e-01 3.815676e-02 6.423809e+00 1.632088e+01 -4.615868e-01 9.698483e-02 1.632770e+01 > Electronic dipole moment: 25 6.056151e+00 7.697806e-01 4.088212e-02 6.105015e+00 1.539320e+01 1.956588e+00 1.039120e-01 1.551740e+01 > Electronic dipole moment: 26 6.143342e+00 -2.226543e-01 4.952181e-02 6.147575e+00 1.561482e+01 -5.659309e-01 1.258719e-01 1.562558e+01 > Electronic dipole moment: 27 6.335846e+00 -2.151444e-01 3.965761e-02 6.339622e+00 1.610412e+01 -5.468425e-01 1.007996e-01 1.611372e+01 > Electronic dipole moment: 28 6.358921e+00 -2.052271e-01 3.600357e-02 6.362334e+00 1.616277e+01 -5.216354e-01 9.151197e-02 1.617144e+01 > Electronic dipole moment: 29 6.421744e+00 -1.792983e-01 3.868101e-02 6.424363e+00 1.632245e+01 -4.557308e-01 9.831734e-02 1.632910e+01 > Electronic dipole moment: 30 6.415423e+00 -1.823770e-01 3.875245e-02 6.418132e+00 1.630638e+01 -4.635561e-01 9.849893e-02 1.631327e+01 > Electronic dipole moment: 31 5.396909e+00 -5.529809e-01 4.805717e-02 5.425378e+00 1.371758e+01 -1.405538e+00 1.221492e-01 1.378994e+01 > Electronic dipole moment: 32 5.698442e+00 -6.414673e-01 1.015528e-02 5.734442e+00 1.448400e+01 -1.630448e+00 2.581216e-02 1.457550e+01 > Electronic dipole moment: 33 5.533898e+00 7.580583e-01 2.799908e-02 5.585648e+00 1.406577e+01 1.926792e+00 7.116658e-02 1.419730e+01 > Electronic dipole moment: 34 5.094157e+00 -6.504686e-01 5.435081e-02 5.135805e+00 1.294806e+01 -1.653327e+00 1.381460e-01 1.305392e+01 > Electronic dipole moment: 35 5.092800e+00 -6.521267e-01 5.978616e-02 5.134731e+00 1.294461e+01 -1.657541e+00 1.519613e-01 1.305119e+01 > Electronic dipole moment: 36 5.474523e+00 -6.753579e-01 1.031349e-02 5.516033e+00 1.391485e+01 -1.716589e+00 2.621428e-02 1.402036e+01 > Electronic dipole moment: 37 5.472293e+00 -6.734729e-01 1.645063e-02 5.513604e+00 1.390918e+01 -1.711798e+00 4.181334e-02 1.401419e+01 > Electronic dipole moment: 38 5.328323e+00 8.638731e-01 3.043426e-02 5.397984e+00 1.354325e+01 2.195747e+00 7.735619e-02 1.372031e+01 > Electronic dipole moment: 39 5.327534e+00 8.603473e-01 3.530565e-02 5.396671e+00 1.354124e+01 2.186785e+00 8.973802e-02 1.371697e+01 > Electronic dipole moment: 40 5.797155e+00 -5.973553e-01 5.274351e-02 5.828089e+00 1.473490e+01 -1.518326e+00 1.340607e-01 1.481353e+01 > Electronic dipole moment: 41 6.089603e+00 -6.670326e-01 1.189210e-02 6.126038e+00 1.547823e+01 -1.695428e+00 3.022671e-02 1.557084e+01 > Electronic dipole moment: 42 5.952824e+00 7.427241e-01 3.185697e-02 5.999064e+00 1.513057e+01 1.887817e+00 8.097236e-02 1.524810e+01 > Electronic dipole moment: 43 6.918325e+00 -1.674628e-01 2.799523e-02 6.920408e+00 1.758463e+01 -4.256481e-01 7.115679e-02 1.758993e+01 > Electronic dipole moment: 44 7.177241e+00 -2.079657e-01 6.795012e-02 7.180575e+00 1.824273e+01 -5.285961e-01 1.727120e-01 1.825120e+01 > Electronic dipole moment: 45 7.160088e+00 -1.980515e-01 3.470312e-02 7.162910e+00 1.819913e+01 -5.033968e-01 8.820655e-02 1.820631e+01 > Electronic dipole moment: 46 5.031394e+00 -3.428035e-01 -1.491805e-02 5.043080e+00 1.278853e+01 -8.713197e-01 -3.791792e-02 1.281823e+01 > Electronic dipole moment: 47 5.441164e+00 -6.585972e-01 5.441852e-02 5.481147e+00 1.383006e+01 -1.673987e+00 1.383181e-01 1.393169e+01 > Electronic dipole moment: 48 5.819583e+00 -6.862905e-01 1.071849e-02 5.859920e+00 1.479191e+01 -1.744377e+00 2.724368e-02 1.489443e+01 > Electronic dipole moment: 49 5.675596e+00 8.498117e-01 3.035338e-02 5.738946e+00 1.442593e+01 2.160006e+00 7.715062e-02 1.458695e+01 < Transition dipole moment: 0 -> 1 -9.500629e-02 -1.019393e-01 -7.715642e-02 1.592826e-01 -2.414820e-01 -2.591040e-01 -1.961121e-01 4.048560e-01 < Transition dipole moment: 0 -> 2 -7.211196e-02 -1.517750e-01 -1.323678e+00 1.334301e+00 -1.832903e-01 -3.857736e-01 -3.364455e+00 3.391456e+00 < Transition dipole moment: 0 -> 3 -1.447850e-01 -1.330912e+00 1.344386e-01 1.345497e+00 -3.680068e-01 -3.382841e+00 3.417088e-01 3.419913e+00 < Transition dipole moment: 0 -> 4 -6.557239e-03 -5.887546e-02 -1.984621e-01 2.071148e-01 -1.666684e-02 -1.496465e-01 -5.044405e-01 5.264334e-01 < Transition dipole moment: 0 -> 5 -6.549123e-02 -1.964711e-02 -1.516025e-01 1.663082e-01 -1.664621e-01 -4.993798e-02 -3.853351e-01 4.227134e-01 < Transition dipole moment: 0 -> 6 5.544363e-03 -2.436942e-02 4.906101e-02 5.505989e-02 1.409237e-02 -6.194091e-02 1.247007e-01 1.399483e-01 < Transition dipole moment: 0 -> 7 -9.475232e-02 -2.288001e-03 1.482398e-01 1.759496e-01 -2.408364e-01 -5.815520e-03 3.767880e-01 4.472194e-01 < Transition dipole moment: 0 -> 8 1.544745e+00 -2.499467e-01 -8.092000e-02 1.566927e+00 3.926352e+00 -6.353012e-01 -2.056782e-01 3.982731e+00 < Transition dipole moment: 0 -> 9 -9.188242e-02 -5.875238e-02 -6.923500e-01 7.008871e-01 -2.335419e-01 -1.493337e-01 -1.759778e+00 1.781478e+00 < Transition dipole moment: 0 -> 10 -1.551170e-01 -6.384066e-01 4.580449e-02 6.585759e-01 -3.942681e-01 -1.622668e+00 1.164234e-01 1.673933e+00 < Transition dipole moment: 0 -> 11 3.566401e-02 1.046600e-01 -6.474439e-02 1.281307e-01 9.064890e-02 2.660193e-01 -1.645639e-01 3.256758e-01 < Transition dipole moment: 0 -> 12 -4.317563e-02 -3.681830e-02 -1.947123e-01 2.028117e-01 -1.097415e-01 -9.358280e-02 -4.949093e-01 5.154961e-01 < Transition dipole moment: 0 -> 13 -8.015818e-03 1.933822e-02 -6.406290e-02 6.739641e-02 -2.037418e-02 4.915287e-02 -1.628317e-01 1.713046e-01 < Transition dipole moment: 0 -> 14 -4.221321e-04 2.208040e-03 -2.657346e-03 3.480679e-03 -1.072953e-03 5.612280e-03 -6.754302e-03 8.847006e-03 < Transition dipole moment: 0 -> 15 -2.480954e-03 6.958491e-03 1.343130e-02 1.532891e-02 -6.305958e-03 1.768672e-02 3.413897e-02 3.896222e-02 < Transition dipole moment: 0 -> 16 2.409172e-02 -1.048332e-01 -5.915453e-01 6.012456e-01 6.123506e-02 -2.664594e-01 -1.503559e+00 1.528214e+00 < Transition dipole moment: 0 -> 17 -8.993332e-03 -6.486703e-01 1.016991e-01 6.566558e-01 -2.285878e-02 -1.648756e+00 2.584934e-01 1.669053e+00 < Transition dipole moment: 0 -> 18 2.393755e-02 8.091938e-02 1.685549e-02 8.605266e-02 6.084320e-02 2.056766e-01 4.284239e-02 2.187241e-01 < Transition dipole moment: 0 -> 19 8.388618e-02 3.884124e-02 -8.204593e-02 1.236004e-01 2.132174e-01 9.872461e-02 -2.085400e-01 3.141610e-01 < Transition dipole moment: 0 -> 20 -3.291840e-02 1.370695e-02 -6.506166e-03 3.624682e-02 -8.367025e-02 3.483959e-02 -1.653703e-02 9.213024e-02 < Transition dipole moment: 0 -> 21 3.818283e-01 5.264551e-02 5.105715e-02 3.888074e-01 9.705108e-01 1.338116e-01 1.297744e-01 9.882501e-01 < Transition dipole moment: 0 -> 22 -1.809001e-02 5.701674e-03 -1.292145e-02 2.295041e-02 -4.598022e-02 1.449221e-02 -3.284306e-02 5.833414e-02 < Transition dipole moment: 0 -> 23 -1.645244e-02 -3.674810e-03 7.860825e-03 1.860053e-02 -4.181794e-02 -9.340438e-03 1.998023e-02 4.727783e-02 < Transition dipole moment: 0 -> 24 -4.449829e-03 1.740536e-02 -7.023282e-02 7.249412e-02 -1.131034e-02 4.424003e-02 -1.785141e-01 1.842617e-01 < Transition dipole moment: 0 -> 25 2.544195e-04 -3.282357e-02 6.624378e-02 7.393031e-02 6.466701e-04 -8.342922e-02 1.683749e-01 1.879121e-01 < Transition dipole moment: 0 -> 26 2.324666e-03 -8.023411e-02 2.418022e-02 8.383078e-02 5.908714e-03 -2.039348e-01 6.146001e-02 2.130766e-01 < Transition dipole moment: 0 -> 27 3.490228e-03 1.245223e-01 3.415292e-02 1.291681e-01 8.871276e-03 3.165042e-01 8.680807e-02 3.283127e-01 < Transition dipole moment: 0 -> 28 -4.794423e-02 2.250254e-01 7.107878e-01 7.470973e-01 -1.218621e-01 5.719576e-01 1.806643e+00 1.898932e+00 < Transition dipole moment: 0 -> 29 -5.493526e-02 5.941982e-01 -2.249876e-01 6.377373e-01 -1.396315e-01 1.510302e+00 -5.718615e-01 1.620967e+00 < Transition dipole moment: 0 -> 30 1.493815e-01 2.378767e-01 1.494170e-01 3.181597e-01 3.796900e-01 6.046223e-01 3.797803e-01 8.086815e-01 < Transition dipole moment: 0 -> 31 -1.831286e-02 2.517123e-02 5.460952e-02 6.285819e-02 -4.654665e-02 6.397890e-02 1.388036e-01 1.597696e-01 < Transition dipole moment: 0 -> 32 1.283127e-02 -5.841736e-02 -2.326308e-02 6.417476e-02 3.261384e-02 -1.484821e-01 -5.912886e-02 1.631160e-01 < Transition dipole moment: 0 -> 33 -6.581463e-03 -1.767506e-01 9.715903e-02 2.018018e-01 -1.672841e-02 -4.492553e-01 2.469537e-01 5.129291e-01 < Transition dipole moment: 0 -> 34 1.871994e-02 3.071297e-01 -1.289803e-01 3.336390e-01 4.758136e-02 7.806460e-01 -3.278353e-01 8.480260e-01 < Transition dipole moment: 0 -> 35 -1.023493e-02 -8.825009e-02 -2.462028e-01 2.617416e-01 -2.601460e-02 -2.243094e-01 -6.257853e-01 6.652809e-01 < Transition dipole moment: 0 -> 36 7.968680e-02 2.445597e-03 1.516432e-03 7.973874e-02 2.025437e-01 6.216089e-03 3.854387e-03 2.026757e-01 < Transition dipole moment: 0 -> 37 -1.134560e-02 -1.027945e-03 7.870803e-03 1.384662e-02 -2.883764e-02 -2.612776e-03 2.000559e-02 3.519460e-02 < Transition dipole moment: 0 -> 38 1.119224e-01 6.096523e-03 -4.844956e-03 1.121930e-01 2.844784e-01 1.549582e-02 -1.231465e-02 2.851662e-01 < Transition dipole moment: 0 -> 39 1.081303e+00 -2.759982e-02 -1.009699e-02 1.081703e+00 2.748400e+00 -7.015175e-02 -2.566400e-02 2.749415e+00 < Transition dipole moment: 0 -> 40 5.431933e-02 1.456002e-03 1.096069e-02 5.543326e-02 1.380660e-01 3.700789e-03 2.785929e-02 1.408973e-01 < Transition dipole moment: 0 -> 41 1.087410e-01 -6.240039e-03 -1.745014e-03 1.089339e-01 2.763922e-01 -1.586060e-02 -4.435385e-03 2.768824e-01 < Transition dipole moment: 0 -> 42 -3.900937e-02 6.581413e-03 1.364236e-03 3.958418e-02 -9.915195e-02 1.672829e-02 3.467543e-03 1.006130e-01 < Transition dipole moment: 0 -> 43 1.041912e+00 -1.490452e-02 5.656700e-03 1.042034e+00 2.648276e+00 -3.788351e-02 1.437790e-02 2.648586e+00 < Transition dipole moment: 0 -> 44 -9.490343e-02 -6.295306e-02 -2.287321e-01 2.555154e-01 -2.412205e-01 -1.600108e-01 -5.813790e-01 6.494554e-01 < Transition dipole moment: 0 -> 45 -1.056278e-01 -2.092440e-01 5.069894e-02 2.398139e-01 -2.684792e-01 -5.318454e-01 1.288639e-01 6.095462e-01 < Transition dipole moment: 0 -> 46 4.262376e-02 7.065678e-03 -1.549567e-02 4.590016e-02 1.083388e-01 1.795917e-02 -3.938606e-02 1.166666e-01 < Transition dipole moment: 0 -> 47 -7.872122e-01 3.167768e-02 1.465751e-02 7.879856e-01 -2.000894e+00 8.051664e-02 3.725568e-02 2.002860e+00 < Transition dipole moment: 0 -> 48 1.336909e-01 -7.848107e-03 -1.363686e-02 1.346136e-01 3.398085e-01 -1.994790e-02 -3.466144e-02 3.421537e-01 < Transition dipole moment: 0 -> 49 -4.409849e-02 1.991879e-02 -5.459778e-03 4.869543e-02 -1.120872e-01 5.062852e-02 -1.387737e-02 1.237714e-01 > Transition dipole moment: 0 -> 1 -2.063615e-03 1.636030e-05 4.623659e-05 2.064198e-03 -5.245187e-03 4.158374e-05 1.175217e-04 5.246669e-03 > Transition dipole moment: 0 -> 2 -2.773796e-02 7.282970e-05 9.248555e-04 2.775347e-02 -7.050287e-02 1.851147e-04 2.350749e-03 7.054230e-02 > Transition dipole moment: 0 -> 3 -3.330834e-02 2.623779e-04 5.033904e-04 3.331317e-02 -8.466137e-02 6.668982e-04 1.279491e-03 8.467366e-02 > Transition dipole moment: 0 -> 4 -1.183129e+00 4.520201e-03 2.232756e-02 1.183348e+00 -3.007213e+00 1.148921e-02 5.675102e-02 3.007771e+00 > Transition dipole moment: 0 -> 5 -9.246080e-03 8.297706e-02 -1.529463e-01 1.742506e-01 -2.350120e-02 2.109067e-01 -3.887509e-01 4.429009e-01 > Transition dipole moment: 0 -> 6 9.403215e-02 -1.660615e-01 -8.474726e-02 2.088075e-01 2.390059e-01 -4.220864e-01 -2.154061e-01 5.307359e-01 > Transition dipole moment: 0 -> 7 -5.333508e-02 2.402852e-04 2.788313e-03 5.340845e-02 -1.355643e-01 6.107441e-04 7.087187e-03 1.357508e-01 > Transition dipole moment: 0 -> 8 -1.148583e-01 -1.152893e-03 1.977535e-03 1.148811e-01 -2.919408e-01 -2.930362e-03 5.026394e-03 2.919988e-01 > Transition dipole moment: 0 -> 9 8.992792e-02 -1.075888e-03 -1.243351e-03 8.994295e-02 2.285740e-01 -2.734636e-03 -3.160284e-03 2.286122e-01 > Transition dipole moment: 0 -> 10 -2.488283e-03 2.698553e-03 -7.972555e-03 8.776980e-03 -6.324585e-03 6.859040e-03 -2.026422e-02 2.230886e-02 > Transition dipole moment: 0 -> 11 3.061892e-03 -3.833255e-03 -4.581391e-03 6.712539e-03 7.782556e-03 -9.743165e-03 -1.164474e-02 1.706158e-02 > Transition dipole moment: 0 -> 12 -1.520251e-02 -5.215421e-03 -3.119491e-02 3.509187e-02 -3.864093e-02 -1.325628e-02 -7.928956e-02 8.919464e-02 > Transition dipole moment: 0 -> 13 1.507047e-01 6.337063e-01 -2.392573e-02 6.518190e-01 3.830532e-01 1.610721e+00 -6.081316e-02 1.656759e+00 > Transition dipole moment: 0 -> 14 -1.061358e-02 1.189045e-01 -2.645754e-03 1.194065e-01 -2.697703e-02 3.022251e-01 -6.724837e-03 3.035012e-01 > Transition dipole moment: 0 -> 15 -2.022123e-02 -9.951285e-04 8.580090e-03 2.198878e-02 -5.139726e-02 -2.529365e-03 2.180842e-02 5.588992e-02 > Transition dipole moment: 0 -> 16 -1.664466e-03 7.257667e-03 5.207427e-02 5.260394e-02 -4.230651e-03 1.844715e-02 1.323596e-01 1.337059e-01 > Transition dipole moment: 0 -> 17 -3.016452e-02 2.652916e-02 2.730058e-01 2.759454e-01 -7.667058e-02 6.743040e-02 6.939116e-01 7.013833e-01 > Transition dipole moment: 0 -> 18 7.932866e-02 -6.124421e-02 2.347121e-02 1.029310e-01 2.016334e-01 -1.556673e-01 5.965789e-02 2.616245e-01 > Transition dipole moment: 0 -> 19 2.815433e-02 -3.497098e-02 1.119141e-02 4.626968e-02 7.156118e-02 -8.888737e-02 2.844573e-02 1.176058e-01 > Transition dipole moment: 0 -> 20 -2.164295e-01 2.770439e-01 -7.577433e-03 3.516425e-01 -5.501091e-01 7.041755e-01 -1.925992e-02 8.937864e-01 > Transition dipole moment: 0 -> 21 -2.415555e-03 1.695148e-02 -6.392028e-03 1.827692e-02 -6.139729e-03 4.308638e-02 -1.624692e-02 4.645530e-02 > Transition dipole moment: 0 -> 22 3.611966e-01 -5.096145e-02 -8.144924e-03 3.648649e-01 9.180703e-01 -1.295311e-01 -2.070234e-02 9.273941e-01 > Transition dipole moment: 0 -> 23 -1.149962e-02 3.028958e-03 1.526062e-01 1.530688e-01 -2.922911e-02 7.698845e-03 3.878863e-01 3.890622e-01 > Transition dipole moment: 0 -> 24 4.642675e-03 5.805225e-04 2.583498e-02 2.625524e-02 1.180051e-02 1.475541e-03 6.566598e-02 6.673418e-02 > Transition dipole moment: 0 -> 25 2.336080e-02 -8.605984e-02 -8.596311e-03 8.958749e-02 5.937724e-02 -2.187423e-01 -2.184965e-02 2.277087e-01 > Transition dipole moment: 0 -> 26 2.864855e-01 -1.113358e-01 5.089427e-03 3.074012e-01 7.281736e-01 -2.829874e-01 1.293603e-02 7.813361e-01 > Transition dipole moment: 0 -> 27 8.102164e-02 1.523983e-02 -4.036760e-04 8.244345e-02 2.059365e-01 3.873578e-02 -1.026042e-03 2.095504e-01 > Transition dipole moment: 0 -> 28 -1.271233e-03 -7.001864e-06 -8.696871e-02 8.697800e-02 -3.231152e-03 -1.779697e-05 -2.210525e-01 2.210761e-01 > Transition dipole moment: 0 -> 29 -1.702971e-02 -1.837241e-03 -1.553375e-02 2.312323e-02 -4.328522e-02 -4.669801e-03 -3.948285e-02 5.877340e-02 > Transition dipole moment: 0 -> 30 2.711191e-02 4.210512e-03 4.562533e-03 2.781368e-02 6.891161e-02 1.070206e-02 1.159680e-02 7.069533e-02 > Transition dipole moment: 0 -> 31 2.971835e-01 -6.055655e-03 -3.574965e-03 2.972667e-01 7.553653e-01 -1.539194e-02 -9.086657e-03 7.555767e-01 > Transition dipole moment: 0 -> 32 5.672263e-03 -3.014449e-03 8.177928e-02 8.203116e-02 1.441746e-02 -7.661967e-03 2.078622e-01 2.085025e-01 > Transition dipole moment: 0 -> 33 8.800368e-02 -6.435649e-02 -4.608191e-03 1.091221e-01 2.236831e-01 -1.635779e-01 -1.171286e-02 2.773609e-01 > Transition dipole moment: 0 -> 34 1.812418e-02 3.534589e-02 3.242304e-02 5.127447e-02 4.606709e-02 8.984031e-02 8.241116e-02 1.303267e-01 > Transition dipole moment: 0 -> 35 1.027031e-02 -8.206985e-03 1.186272e-01 1.193534e-01 2.610452e-02 -2.086008e-02 3.015202e-01 3.033662e-01 > Transition dipole moment: 0 -> 36 7.993538e-03 4.276400e-03 1.438072e-02 1.699969e-02 2.031755e-02 1.086953e-02 3.655215e-02 4.320890e-02 > Transition dipole moment: 0 -> 37 6.595509e-02 2.845688e-02 5.231816e-03 7.202250e-02 1.676412e-01 7.233018e-02 1.329795e-02 1.830630e-01 > Transition dipole moment: 0 -> 38 -2.818838e-02 1.860618e-02 2.395731e-04 3.377620e-02 -7.164772e-02 4.729219e-02 6.089343e-04 8.585055e-02 > Transition dipole moment: 0 -> 39 1.414964e-02 -1.150341e-02 2.467912e-03 1.840194e-02 3.596480e-02 -2.923876e-02 6.272809e-03 4.677307e-02 > Transition dipole moment: 0 -> 40 -6.322769e-01 -5.220796e-02 6.871474e-03 6.344659e-01 -1.607088e+00 -1.326994e-01 1.746555e-02 1.612652e+00 > Transition dipole moment: 0 -> 41 -2.451062e-02 5.702679e-03 -1.941545e-01 1.957786e-01 -6.229979e-02 1.449477e-02 -4.934915e-01 4.976196e-01 > Transition dipole moment: 0 -> 42 -3.055396e-01 2.803066e-01 4.121209e-03 4.146604e-01 -7.766042e-01 7.124685e-01 1.047507e-02 1.053962e+00 > Transition dipole moment: 0 -> 43 4.199184e-01 -1.047500e-02 -1.537948e-02 4.203305e-01 1.067326e+00 -2.662480e-02 -3.909075e-02 1.068374e+00 > Transition dipole moment: 0 -> 44 -3.649528e-03 -6.385082e-02 1.453835e-01 1.588289e-01 -9.276176e-03 -1.622926e-01 3.695280e-01 4.037028e-01 > Transition dipole moment: 0 -> 45 -1.170444e-02 1.407577e-01 7.124674e-02 1.581955e-01 -2.974973e-02 3.577705e-01 1.810912e-01 4.020930e-01 > Transition dipole moment: 0 -> 46 1.769771e-02 1.169423e-02 5.048523e-01 5.052977e-01 4.498309e-02 2.972378e-02 1.283207e+00 1.284339e+00 > Transition dipole moment: 0 -> 47 -4.156925e-01 -4.596795e-02 4.678653e-03 4.182526e-01 -1.056585e+00 -1.168389e-01 1.189195e-02 1.063092e+00 > Transition dipole moment: 0 -> 48 -4.742064e-03 4.015791e-03 -1.447763e-01 1.449096e-01 -1.205313e-02 1.020712e-02 -3.679847e-01 3.683235e-01 > Transition dipole moment: 0 -> 49 -1.479950e-01 2.063525e-01 1.902547e-03 2.539439e-01 -3.761659e-01 5.244958e-01 4.835794e-03 6.454611e-01 < Core repulsion: 2.190779e+01 5.961461e+02 > Core repulsion: 2.185489e+01 5.947066e+02 < (inc. core rep.): -1.185591e+01 -3.226184e+02 > (inc. core rep.): 4.090989e+00 1.113224e+02 < Atom coordinates: 0 C 1.179654e-04 4.070798e-02 -1.188489e-03 6.242460e-05 2.154173e-02 -6.289213e-04 < Atom coordinates: 1 C 2.822991e+00 -2.543244e-02 2.590963e-03 1.493862e+00 -1.345827e-02 1.371079e-03 < Atom coordinates: 2 H -6.612862e-01 1.970307e+00 7.012371e-04 -3.499376e-01 1.042642e+00 3.710787e-04 < Atom coordinates: 3 H -6.954902e-01 -9.806890e-01 -1.739737e+00 -3.680376e-01 -5.189583e-01 -9.206289e-01 < Atom coordinates: 4 H -6.990807e-01 -9.812559e-01 1.702589e+00 -3.699376e-01 -5.192583e-01 9.009711e-01 < Atom coordinates: 5 H 3.496182e+00 8.986313e-01 -1.667799e+00 1.850100e+00 4.755352e-01 -8.825614e-01 < Atom coordinates: 6 H 3.458317e+00 9.931300e-01 1.718462e+00 1.830062e+00 5.255417e-01 9.093711e-01 < Atom coordinates: 7 H 3.515009e+00 -1.962591e+00 -1.188489e-03 1.860062e+00 -1.038558e+00 -6.289213e-04 > Atom coordinates: 0 C 0.000000e+00 3.779452e-02 0.000000e+00 0.000000e+00 2.000000e-02 0.000000e+00 > Atom coordinates: 1 C 2.822873e+00 -2.834589e-02 3.779452e-03 1.493800e+00 -1.500000e-02 2.000000e-03 > Atom coordinates: 2 H -6.614042e-01 1.967394e+00 1.889726e-03 -3.500000e-01 1.041100e+00 1.000000e-03 > Atom coordinates: 3 H -6.956082e-01 -9.836025e-01 -1.738548e+00 -3.681000e-01 -5.205000e-01 -9.200000e-01 > Atom coordinates: 4 H -6.991987e-01 -9.841694e-01 1.703777e+00 -3.700000e-01 -5.208000e-01 9.016000e-01 > Atom coordinates: 5 H 3.499584e+00 9.826576e-01 -1.702076e+00 1.851900e+00 5.200000e-01 -9.007000e-01 > Atom coordinates: 6 H 3.458199e+00 9.902165e-01 1.719651e+00 1.830000e+00 5.240000e-01 9.100000e-01 > Atom coordinates: 7 H 3.514891e+00 -1.965504e+00 0.000000e+00 1.860000e+00 -1.040100e+00 0.000000e+00 < Energy of MO: 0 occ -1.269825e+00 -3.455397e+01 < Energy of MO: 1 occ -8.285863e-01 -2.254716e+01 < Energy of MO: 2 occ -5.663729e-01 -1.541191e+01 < Energy of MO: 3 occ -5.653717e-01 -1.538467e+01 < Energy of MO: 4 occ -4.989722e-01 -1.357783e+01 < Energy of MO: 5 occ -4.421119e-01 -1.203057e+01 < Energy of MO: 6 occ -4.378590e-01 -1.191485e+01 < Energy of MO: 7 unocc 1.453597e-01 3.955471e+00 < Energy of MO: 8 unocc 1.478249e-01 4.022552e+00 < Energy of MO: 9 unocc 1.508733e-01 4.105504e+00 < Energy of MO: 10 unocc 1.548085e-01 4.212587e+00 < Energy of MO: 11 unocc 1.732411e-01 4.714168e+00 < Energy of MO: 12 unocc 1.806441e-01 4.915616e+00 < Energy of MO: 13 unocc 1.839025e-01 5.004282e+00 > Energy of MO: 0 occ -3.497052e+00 -9.516038e+01 > Energy of MO: 1 occ -3.053191e+00 -8.308223e+01 > Energy of MO: 2 occ -2.775556e+00 -7.552733e+01 > Energy of MO: 3 occ -2.773839e+00 -7.548061e+01 > Energy of MO: 4 occ -2.677510e+00 -7.285934e+01 > Energy of MO: 5 occ -2.619512e+00 -7.128112e+01 > Energy of MO: 6 occ -2.554169e+00 -6.950303e+01 > Energy of MO: 7 unocc -2.493863e+00 -6.786200e+01 > Energy of MO: 8 unocc -2.472863e+00 -6.729057e+01 > Energy of MO: 9 unocc -2.471504e+00 -6.725360e+01 > Energy of MO: 10 unocc -2.408741e+00 -6.554570e+01 > Energy of MO: 11 unocc -2.069090e+00 -5.630326e+01 > Energy of MO: 12 unocc -2.012355e+00 -5.475940e+01 > Energy of MO: 13 unocc -1.993471e+00 -5.424554e+01 < Electronic energy(SCF): -1.212493e+01 -3.299388e+02 > Electronic energy(SCF): 4.050411e+00 1.102182e+02 < Core repulsion energy: 2.189056e+01 5.956771e+02 > Core repulsion energy: 2.183771e+01 5.942391e+02 < Total Dipole moment(SCF): -4.878641e-02 -1.636788e-02 3.994702e-02 6.514434e-02 -1.240027e-01 -4.160300e-02 1.015352e-01 1.655804e-01 > Total Dipole moment(SCF): 6.641369e+00 -1.593613e-01 3.157908e-02 6.643356e+00 1.688068e+01 -4.050561e-01 8.026604e-02 1.688573e+01 < Electronic Dipole moment(SCF): -1.765373e-03 4.285062e-02 7.698524e-03 4.357246e-02 -4.487132e-03 1.089154e-01 1.956770e-02 1.107502e-01 > Electronic Dipole moment(SCF): 6.686521e+00 -1.462942e-01 1.815720e-02 6.688146e+00 1.699545e+01 -3.718429e-01 4.615101e-02 1.699958e+01 < Core Dipole moment: -4.702103e-02 -5.921850e-02 3.224849e-02 8.220568e-02 -1.195156e-01 -1.505184e-01 8.196751e-02 2.089460e-01 > Core Dipole moment: -4.515237e-02 -1.306707e-02 1.342188e-02 4.888386e-02 -1.147659e-01 -3.321319e-02 3.411503e-02 1.242504e-01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.182050e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.149962e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 4.175410e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 3.624554e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 3.772826e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 3.790192e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 3.956620e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 4.000514e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -7.102100e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.536237e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Excitation energies: 1 2.694214e-01 7.331389e+00 5.600218e-01 (5 -> 9) < Excitation energies: 2 2.862561e-01 7.789487e+00 7.919800e-01 (6 -> 7) < Excitation energies: 3 2.888398e-01 7.859794e+00 6.507762e-01 (5 -> 8) < Excitation energies: 4 2.928925e-01 7.970074e+00 6.780659e-01 (6 -> 10) < Excitation energies: 5 2.971947e-01 8.087145e+00 -5.443795e-01 (5 -> 10) < Excitation energies: 6 3.006958e-01 8.182413e+00 5.777174e-01 (5 -> 13) < Excitation energies: 7 3.238145e-01 8.811512e+00 -6.466067e-01 (6 -> 9) < Excitation energies: 8 3.247137e-01 8.835980e+00 -6.969252e-01 (4 -> 7) < Excitation energies: 9 3.363894e-01 9.153694e+00 8.090308e-01 (6 -> 11) < Excitation energies: 10 3.392399e-01 9.231262e+00 8.879933e-01 (5 -> 11) < Excitation energies: 11 3.423464e-01 9.315793e+00 5.805013e-01 (5 -> 7) < Excitation energies: 12 3.476711e-01 9.460688e+00 5.419520e-01 (6 -> 8) < Excitation energies: 13 3.499666e-01 9.523151e+00 6.853858e-01 (5 -> 12) < Excitation energies: 14 3.607670e-01 9.817050e+00 6.490826e-01 (6 -> 13) < Excitation energies: 15 3.635826e-01 9.893664e+00 6.302382e-01 (6 -> 12) < Excitation energies: 16 3.884861e-01 1.057133e+01 6.901595e-01 (4 -> 8) < Excitation energies: 17 3.937076e-01 1.071341e+01 8.811948e-01 (4 -> 9) < Excitation energies: 18 3.993771e-01 1.086769e+01 8.097320e-01 (4 -> 10) < Excitation energies: 19 4.038378e-01 1.098907e+01 -8.138510e-01 (4 -> 12) < Excitation energies: 20 4.047086e-01 1.101277e+01 9.354757e-01 (4 -> 13) < Excitation energies: 21 4.127465e-01 1.123149e+01 7.651660e-01 (4 -> 11) < Excitation energies: 22 4.363582e-01 1.187401e+01 -6.201422e-01 (3 -> 7) < Excitation energies: 23 4.379067e-01 1.191614e+01 -6.061972e-01 (2 -> 7) < Excitation energies: 24 4.654511e-01 1.266567e+01 6.400044e-01 (3 -> 8) < Excitation energies: 25 4.694022e-01 1.277319e+01 6.182859e-01 (2 -> 8) < Excitation energies: 26 4.730598e-01 1.287272e+01 5.543211e-01 (3 -> 9) < Excitation energies: 27 4.747342e-01 1.291828e+01 6.297645e-01 (2 -> 9) < Excitation energies: 28 4.780431e-01 1.300832e+01 7.606345e-01 (3 -> 10) < Excitation energies: 29 4.823126e-01 1.312450e+01 7.729410e-01 (2 -> 10) < Excitation energies: 30 4.884643e-01 1.329190e+01 5.913022e-01 (2 -> 13) < Excitation energies: 31 4.914566e-01 1.337332e+01 8.137395e-01 (2 -> 11) < Excitation energies: 32 4.920128e-01 1.338846e+01 7.543279e-01 (3 -> 11) < Excitation energies: 33 4.970121e-01 1.352450e+01 8.239592e-01 (2 -> 12) < Excitation energies: 34 5.036307e-01 1.370460e+01 6.889459e-01 (3 -> 13) < Excitation energies: 35 5.058309e-01 1.376447e+01 5.391790e-01 (2 -> 13) < Excitation energies: 36 7.103714e-01 1.933034e+01 -7.705845e-01 (1 -> 7) < Excitation energies: 37 7.158906e-01 1.948053e+01 7.601948e-01 (1 -> 8) < Excitation energies: 38 7.178833e-01 1.953476e+01 9.323925e-01 (1 -> 9) < Excitation energies: 39 7.281259e-01 1.981347e+01 9.146641e-01 (1 -> 10) < Excitation energies: 40 7.455815e-01 2.028847e+01 -7.045074e-01 (1 -> 11) < Excitation energies: 41 7.481821e-01 2.035923e+01 8.871446e-01 (1 -> 13) < Excitation energies: 42 7.486327e-01 2.037149e+01 6.412302e-01 (1 -> 11) < Excitation energies: 43 1.110002e+00 3.020493e+01 -6.139840e-01 (0 -> 7) < Excitation energies: 44 1.151697e+00 3.133953e+01 7.288932e-01 (0 -> 8) < Excitation energies: 45 1.155332e+00 3.143844e+01 9.305386e-01 (0 -> 9) < Excitation energies: 46 1.164631e+00 3.169148e+01 9.219444e-01 (0 -> 10) < Excitation energies: 47 1.173764e+00 3.194000e+01 8.458764e-01 (0 -> 11) < Excitation energies: 48 1.180585e+00 3.212560e+01 9.759942e-01 (0 -> 12) < Excitation energies: 49 1.183468e+00 3.220405e+01 9.824966e-01 (0 -> 13) > Excitation energies: 1 -5.316756e-02 -1.446775e+00 1.809603e-03 (6 -> 7) > Excitation energies: 2 -3.590738e-02 -9.770973e-01 3.028101e-02 (6 -> 7) > Excitation energies: 3 -2.056741e-02 -5.596721e-01 2.153824e-02 (6 -> 7) > Excitation energies: 4 2.501923e-02 6.808132e-01 9.734720e-01 (6 -> 7) > Excitation energies: 5 4.155852e-02 1.130874e+00 8.981672e-01 (6 -> 8) > Excitation energies: 6 4.365853e-02 1.188018e+00 8.980235e-01 (6 -> 9) > Excitation energies: 7 8.129605e-02 2.212196e+00 5.671402e-02 (6 -> 7) > Excitation energies: 8 8.340572e-02 2.269603e+00 7.850390e-02 (6 -> 7) > Excitation energies: 9 1.520650e-01 4.137933e+00 8.719966e-02 (6 -> 11) > Excitation energies: 10 1.892472e-01 5.149719e+00 4.313863e-02 (6 -> 8) > Excitation energies: 11 1.906932e-01 5.189068e+00 4.283085e-02 (6 -> 9) > Excitation energies: 12 2.030931e-01 5.526489e+00 1.727876e-01 (6 -> 10) > Excitation energies: 13 2.577144e-01 7.012822e+00 9.188243e-01 (5 -> 11) > Excitation energies: 14 2.776200e-01 7.554485e+00 1.201177e-02 (5 -> 13) > Excitation energies: 15 2.786970e-01 7.583791e+00 1.221635e-01 (5 -> 11) > Excitation energies: 16 2.994259e-01 8.147859e+00 6.816504e-01 (5 -> 12) > Excitation energies: 17 3.004087e-01 8.174601e+00 5.527429e-01 (5 -> 12) > Excitation energies: 18 3.008996e-01 8.187960e+00 2.615484e-01 (5 -> 12) > Excitation energies: 19 3.012362e-01 8.197119e+00 -2.272478e-01 (5 -> 13) > Excitation energies: 20 3.021930e-01 8.223155e+00 4.746308e-01 (5 -> 13) > Excitation energies: 21 3.023978e-01 8.228727e+00 4.079354e-01 (5 -> 13) > Excitation energies: 22 3.391827e-01 9.229704e+00 5.587342e-01 (6 -> 11) > Excitation energies: 23 3.463449e-01 9.424600e+00 9.185667e-01 (6 -> 12) > Excitation energies: 24 3.629374e-01 9.876109e+00 8.774132e-02 (5 -> 10) > Excitation energies: 25 3.653647e-01 9.942160e+00 8.767773e-01 (6 -> 13) > Excitation energies: 26 4.113584e-01 1.119372e+01 5.953763e-01 (6 -> 11) > Excitation energies: 27 4.876723e-01 1.327034e+01 2.590387e-01 (4 -> 11) > Excitation energies: 28 5.306542e-01 1.443995e+01 1.638358e-01 (4 -> 12) > Excitation energies: 29 5.456768e-01 1.484874e+01 9.333803e-02 (4 -> 11) > Excitation energies: 30 5.487257e-01 1.493171e+01 5.056526e-02 (4 -> 12) > Excitation energies: 31 5.592008e-01 1.521675e+01 9.235786e-01 (4 -> 11) > Excitation energies: 32 5.873344e-01 1.598231e+01 9.192838e-01 (4 -> 12) > Excitation energies: 33 6.043010e-01 1.644400e+01 9.223464e-01 (4 -> 13) > Excitation energies: 34 6.986861e-01 1.901237e+01 9.946793e-01 (2 -> 11) > Excitation energies: 35 7.025157e-01 1.911658e+01 9.912882e-01 (3 -> 11) > Excitation energies: 36 7.572530e-01 2.060607e+01 9.781735e-01 (2 -> 12) > Excitation energies: 37 7.590256e-01 2.065430e+01 9.751792e-01 (3 -> 12) > Excitation energies: 38 7.740411e-01 2.106290e+01 9.949078e-01 (2 -> 13) > Excitation energies: 39 7.781559e-01 2.117487e+01 9.911826e-01 (3 -> 13) > Excitation energies: 40 8.675121e-01 2.360640e+01 9.345807e-01 (1 -> 11) > Excitation energies: 41 8.921136e-01 2.427584e+01 9.433915e-01 (1 -> 12) > Excitation energies: 42 9.107063e-01 2.478178e+01 9.227330e-01 (1 -> 13) > Excitation energies: 43 9.754928e-01 2.654472e+01 9.737184e-01 (0 -> 7) > Excitation energies: 44 1.006641e+00 2.739232e+01 9.815556e-01 (0 -> 8) > Excitation energies: 45 1.008032e+00 2.743017e+01 9.809177e-01 (0 -> 9) > Excitation energies: 46 1.042917e+00 2.837945e+01 9.846879e-01 (0 -> 10) > Excitation energies: 47 1.380451e+00 3.756429e+01 9.849439e-01 (0 -> 11) > Excitation energies: 48 1.426108e+00 3.880668e+01 9.785948e-01 (0 -> 12) > Excitation energies: 49 1.444389e+00 3.930414e+01 9.770593e-01 (0 -> 13) < Total dipole moment: 0 -4.878641e-02 -1.636788e-02 3.994702e-02 6.514434e-02 -1.240027e-01 -4.160300e-02 1.015352e-01 1.655804e-01 < Total dipole moment: 1 -6.044065e-02 -5.891634e-02 8.326658e-02 1.185645e-01 -1.536249e-01 -1.497504e-01 2.116426e-01 3.013609e-01 < Total dipole moment: 2 3.166336e-03 -7.921844e-03 5.450260e-02 5.516625e-02 8.048026e-03 -2.013532e-02 1.385318e-01 1.402186e-01 < Total dipole moment: 3 -1.194732e-01 1.285915e-02 8.636730e-02 1.479815e-01 -3.036706e-01 3.268471e-02 2.195238e-01 3.761314e-01 < Total dipole moment: 4 8.437788e-02 6.774464e-02 -6.005086e-02 1.237541e-01 2.144672e-01 1.721897e-01 -1.526341e-01 3.145515e-01 < Total dipole moment: 5 1.692085e-02 6.440032e-02 -4.656269e-02 8.125147e-02 4.300851e-02 1.636893e-01 -1.183506e-01 2.065207e-01 < Total dipole moment: 6 -2.845535e-02 3.035480e-02 -7.071527e-03 4.220340e-02 -7.232630e-02 7.715423e-02 -1.797403e-02 1.072704e-01 < Total dipole moment: 7 -6.017967e-02 -7.577721e-02 9.631379e-02 1.365288e-01 -1.529615e-01 -1.926065e-01 2.448053e-01 3.470218e-01 < Total dipole moment: 8 -9.899788e-02 -2.474244e-02 6.335026e-02 1.201084e-01 -2.516276e-01 -6.288903e-02 1.610203e-01 3.052851e-01 < Total dipole moment: 9 -1.988123e-02 1.808457e-02 8.109316e-02 8.543077e-02 -5.053305e-02 4.596639e-02 2.061183e-01 2.171434e-01 < Total dipole moment: 10 -1.218572e-01 6.706650e-03 5.908165e-02 1.355905e-01 -3.097301e-01 1.704661e-02 1.501706e-01 3.446368e-01 < Total dipole moment: 11 -5.807672e-02 -8.107922e-02 6.542497e-02 1.192777e-01 -1.476163e-01 -2.060829e-01 1.662937e-01 3.031738e-01 < Total dipole moment: 12 -5.103677e-02 -3.073394e-02 1.009473e-01 1.172164e-01 -1.297226e-01 -7.811789e-02 2.565826e-01 2.979345e-01 < Total dipole moment: 13 3.444525e-02 6.745755e-03 1.040810e-02 3.661023e-02 8.755110e-02 1.714600e-02 2.645475e-02 9.305393e-02 < Total dipole moment: 14 3.682295e-02 5.006099e-02 -2.328652e-02 6.636485e-02 9.359461e-02 1.272424e-01 -5.918844e-02 1.686827e-01 < Total dipole moment: 15 8.352574e-02 2.510685e-02 -1.664721e-02 8.879208e-02 2.123013e-01 6.381527e-02 -4.231300e-02 2.256870e-01 < Total dipole moment: 16 -1.027587e-01 -1.186430e-02 9.524295e-02 1.406105e-01 -2.611865e-01 -3.015604e-02 2.420835e-01 3.573964e-01 < Total dipole moment: 17 -9.798675e-02 -2.173889e-01 7.824322e-02 2.509609e-01 -2.490575e-01 -5.525477e-01 1.988745e-01 6.378790e-01 < Total dipole moment: 18 4.208436e-02 6.277253e-02 -1.074491e-01 1.313652e-01 1.069678e-01 1.595519e-01 -2.731085e-01 3.338970e-01 < Total dipole moment: 19 5.726934e-02 -1.342969e-02 -3.593553e-02 6.893109e-02 1.455642e-01 -3.413488e-02 -9.133902e-02 1.752054e-01 < Total dipole moment: 20 -4.879976e-02 -3.457497e-03 1.544062e-03 4.894645e-02 -1.240367e-01 -8.788083e-03 3.924614e-03 1.244095e-01 < Total dipole moment: 21 -6.636734e-02 -2.934833e-02 4.078819e-02 8.324437e-02 -1.686890e-01 -7.459602e-02 1.036733e-01 2.115861e-01 < Total dipole moment: 22 -2.365940e-01 -3.135090e-02 1.057109e-01 2.610257e-01 -6.013621e-01 -7.968605e-02 2.686904e-01 6.634612e-01 < Total dipole moment: 23 -6.121338e-02 1.093204e-02 8.163066e-02 1.026165e-01 -1.555889e-01 2.778647e-02 2.074845e-01 2.608253e-01 < Total dipole moment: 24 -1.788679e-01 -3.504083e-02 1.086814e-01 2.122103e-01 -4.546369e-01 -8.906494e-02 2.762406e-01 5.393850e-01 < Total dipole moment: 25 -8.642977e-02 -1.782203e-02 9.169550e-02 1.272627e-01 -2.196826e-01 -4.529908e-02 2.330668e-01 3.234696e-01 < Total dipole moment: 26 -1.293984e-01 -1.392826e-01 8.181204e-02 2.069705e-01 -3.288980e-01 -3.540211e-01 2.079455e-01 5.260667e-01 < Total dipole moment: 27 -1.418613e-01 -2.014331e-01 1.133637e-01 2.712033e-01 -3.605754e-01 -5.119919e-01 2.881419e-01 6.893302e-01 < Total dipole moment: 28 -7.936382e-02 3.643902e-02 -5.701826e-02 1.042953e-01 -2.017227e-01 9.261877e-02 -1.449260e-01 2.650921e-01 < Total dipole moment: 29 1.946991e-02 8.343483e-02 -7.346824e-02 1.128629e-01 4.948758e-02 2.120702e-01 -1.867377e-01 2.868689e-01 < Total dipole moment: 30 -5.305144e-02 -6.793912e-03 2.003551e-02 5.711422e-02 -1.348433e-01 -1.726841e-02 5.092519e-02 1.451699e-01 < Total dipole moment: 31 -6.062034e-02 1.544392e-02 5.878231e-02 8.584114e-02 -1.540816e-01 3.925454e-02 1.494098e-01 2.181864e-01 < Total dipole moment: 32 -1.934493e-01 -2.506108e-02 7.913025e-02 2.105048e-01 -4.916992e-01 -6.369893e-02 2.011291e-01 5.350500e-01 < Total dipole moment: 33 5.734248e-02 -7.481045e-04 -8.647003e-03 5.799561e-02 1.457501e-01 -1.901492e-03 -2.197849e-02 1.474102e-01 < Total dipole moment: 34 -8.481507e-02 1.776981e-03 1.386396e-02 8.595908e-02 -2.155785e-01 4.516636e-03 3.523868e-02 2.184862e-01 < Total dipole moment: 35 -4.526632e-02 -3.399955e-03 5.999925e-03 4.578863e-02 -1.150555e-01 -8.641826e-03 1.525029e-02 1.163831e-01 < Total dipole moment: 36 -5.920204e-02 -2.568890e-03 1.299902e-01 1.428599e-01 -1.504766e-01 -6.529467e-03 3.304023e-01 3.631137e-01 < Total dipole moment: 37 -7.585722e-02 1.143520e-02 1.625525e-01 1.797453e-01 -1.928099e-01 2.906538e-02 4.131673e-01 4.568672e-01 < Total dipole moment: 38 -5.635392e-02 -2.212248e-01 1.430677e-01 2.694152e-01 -1.432374e-01 -5.622975e-01 3.636420e-01 6.847853e-01 < Total dipole moment: 39 6.942074e-02 1.022134e-01 -6.491240e-02 1.395723e-01 1.764499e-01 2.598006e-01 -1.649909e-01 3.547575e-01 < Total dipole moment: 40 3.452860e-02 -5.662788e-03 7.432393e-02 8.214827e-02 8.776297e-02 -1.439337e-02 1.889126e-01 2.088001e-01 < Total dipole moment: 41 7.458500e-03 1.234731e-02 6.140637e-02 6.307795e-02 1.895762e-02 3.138373e-02 1.560794e-01 1.603282e-01 < Total dipole moment: 42 3.070504e-02 2.582680e-04 6.875941e-02 7.530420e-02 7.804443e-02 6.564518e-04 1.747690e-01 1.914042e-01 < Total dipole moment: 43 -1.783932e-01 -2.740048e-02 1.151073e-01 2.140669e-01 -4.534305e-01 -6.964509e-02 2.925737e-01 5.441039e-01 < Total dipole moment: 44 -1.874730e-01 -2.150525e-02 1.366429e-01 2.329805e-01 -4.765089e-01 -5.466089e-02 3.473118e-01 5.921774e-01 < Total dipole moment: 45 -1.648303e-01 -2.433198e-01 1.160220e-01 3.159662e-01 -4.189569e-01 -6.184574e-01 2.948987e-01 8.031062e-01 < Total dipole moment: 46 -3.979474e-02 7.159590e-02 -8.943112e-02 1.212746e-01 -1.011482e-01 1.819787e-01 -2.273113e-01 3.082493e-01 < Total dipole moment: 47 -1.788857e-01 -2.762754e-02 1.078651e-01 2.107090e-01 -4.546823e-01 -7.022220e-02 2.741658e-01 5.355689e-01 < Total dipole moment: 48 3.369437e-02 -3.711176e-02 -4.607886e-03 5.033712e-02 8.564256e-02 -9.432870e-02 -1.171208e-02 1.279442e-01 < Total dipole moment: 49 -1.172387e-01 -5.300715e-03 3.910348e-02 1.237016e-01 -2.979911e-01 -1.347308e-02 9.939114e-02 3.144182e-01 > Total dipole moment: 0 6.641369e+00 -1.593613e-01 3.157908e-02 6.643356e+00 1.688068e+01 -4.050561e-01 8.026604e-02 1.688573e+01 > Total dipole moment: 1 6.641373e+00 -1.593613e-01 3.157911e-02 6.643359e+00 1.688069e+01 -4.050562e-01 8.026612e-02 1.688574e+01 > Total dipole moment: 2 6.642368e+00 -1.593687e-01 3.158749e-02 6.644354e+00 1.688322e+01 -4.050749e-01 8.028741e-02 1.688827e+01 > Total dipole moment: 3 6.642841e+00 -1.593891e-01 3.158640e-02 6.644828e+00 1.688442e+01 -4.051267e-01 8.028463e-02 1.688947e+01 > Total dipole moment: 4 7.657619e+00 -1.667026e-01 4.016340e-02 7.659539e+00 1.946373e+01 -4.237159e-01 1.020852e-01 1.946861e+01 > Total dipole moment: 5 7.774472e+00 -1.879164e-01 3.692527e-02 7.776831e+00 1.976074e+01 -4.776360e-01 9.385469e-02 1.976674e+01 > Total dipole moment: 6 7.766287e+00 -1.871579e-01 3.296038e-02 7.768612e+00 1.973994e+01 -4.757081e-01 8.377695e-02 1.974585e+01 > Total dipole moment: 7 6.644756e+00 -1.595023e-01 3.161026e-02 6.646745e+00 1.688929e+01 -4.054144e-01 8.034530e-02 1.689434e+01 > Total dipole moment: 8 6.652750e+00 -1.596685e-01 3.166311e-02 6.654741e+00 1.690961e+01 -4.058370e-01 8.047961e-02 1.691467e+01 > Total dipole moment: 9 6.637541e+00 -1.625069e-01 3.161968e-02 6.639605e+00 1.687095e+01 -4.130513e-01 8.036923e-02 1.687620e+01 > Total dipole moment: 10 6.644139e+00 -1.594326e-01 3.159279e-02 6.646126e+00 1.688772e+01 -4.052374e-01 8.030088e-02 1.689277e+01 > Total dipole moment: 11 6.643974e+00 -1.593869e-01 3.157966e-02 6.645961e+00 1.688730e+01 -4.051212e-01 8.026749e-02 1.689235e+01 > Total dipole moment: 12 6.609878e+00 -1.672846e-01 3.052566e-02 6.612065e+00 1.680064e+01 -4.251950e-01 7.758850e-02 1.680620e+01 > Total dipole moment: 13 6.542210e+00 -5.408055e-01 3.443585e-02 6.564614e+00 1.662864e+01 -1.374591e+00 8.752721e-02 1.668559e+01 > Total dipole moment: 14 6.641341e+00 -1.593089e-01 3.157529e-02 6.643327e+00 1.688061e+01 -4.049230e-01 8.025639e-02 1.688566e+01 > Total dipole moment: 15 6.643052e+00 -1.634511e-01 3.162824e-02 6.645138e+00 1.688496e+01 -4.154513e-01 8.039098e-02 1.689026e+01 > Total dipole moment: 16 6.752081e+00 -4.195326e-01 2.581830e-02 6.765151e+00 1.716208e+01 -1.066346e+00 6.562360e-02 1.719530e+01 > Total dipole moment: 17 6.707231e+00 -2.944217e-01 2.755011e-02 6.713746e+00 1.704808e+01 -7.483454e-01 7.002540e-02 1.706464e+01 > Total dipole moment: 18 6.653730e+00 -1.755887e-01 3.054461e-02 6.656116e+00 1.691210e+01 -4.463020e-01 7.763667e-02 1.691816e+01 > Total dipole moment: 19 6.641534e+00 -1.389127e-01 3.073021e-02 6.643057e+00 1.688110e+01 -3.530810e-01 7.810843e-02 1.688497e+01 > Total dipole moment: 20 6.562083e+00 1.793171e-02 3.054429e-02 6.562179e+00 1.667916e+01 4.557786e-02 7.763587e-02 1.667940e+01 > Total dipole moment: 21 6.567049e+00 -3.582999e-02 3.070520e-02 6.567219e+00 1.669178e+01 -9.107078e-02 7.804486e-02 1.669221e+01 > Total dipole moment: 22 6.455234e+00 -1.823391e-01 3.222072e-02 6.457889e+00 1.640757e+01 -4.634599e-01 8.189692e-02 1.641432e+01 > Total dipole moment: 23 6.427333e+00 -6.720451e-01 2.121546e-02 6.462407e+00 1.633665e+01 -1.708169e+00 5.392433e-02 1.642580e+01 > Total dipole moment: 24 6.636814e+00 -1.613070e-01 3.129088e-02 6.638847e+00 1.686910e+01 -4.100017e-01 7.953350e-02 1.687427e+01 > Total dipole moment: 25 6.338577e+00 7.789195e-01 2.590310e-02 6.386309e+00 1.611106e+01 1.979816e+00 6.583913e-02 1.623238e+01 > Total dipole moment: 26 6.428582e+00 -1.930964e-01 3.249100e-02 6.431563e+00 1.633983e+01 -4.908023e-01 8.258391e-02 1.634741e+01 > Total dipole moment: 27 6.559848e+00 -1.949015e-01 3.157512e-02 6.562818e+00 1.667347e+01 -4.953904e-01 8.025597e-02 1.668102e+01 > Total dipole moment: 28 6.579752e+00 -1.853811e-01 3.000995e-02 6.582432e+00 1.672407e+01 -4.711918e-01 7.627771e-02 1.673088e+01 > Total dipole moment: 29 6.631709e+00 -1.636735e-01 3.155464e-02 6.633804e+00 1.685613e+01 -4.160167e-01 8.020392e-02 1.686145e+01 > Total dipole moment: 30 6.635284e+00 -1.623697e-01 3.144755e-02 6.637345e+00 1.686521e+01 -4.127026e-01 7.993173e-02 1.687045e+01 > Total dipole moment: 31 5.626410e+00 -5.435870e-01 3.013595e-02 5.652688e+00 1.430091e+01 -1.381661e+00 7.659796e-02 1.436770e+01 > Total dipole moment: 32 5.959639e+00 -6.325460e-01 1.702633e-02 5.993137e+00 1.514789e+01 -1.607772e+00 4.327662e-02 1.523304e+01 > Total dipole moment: 33 5.804940e+00 7.617332e-01 2.076267e-02 5.854742e+00 1.475469e+01 1.936133e+00 5.277346e-02 1.488127e+01 > Total dipole moment: 34 5.284952e+00 -6.249258e-01 3.625105e-02 5.321895e+00 1.343301e+01 -1.588403e+00 9.214099e-02 1.352691e+01 > Total dipole moment: 35 5.286159e+00 -6.199595e-01 3.312024e-02 5.322492e+00 1.343608e+01 -1.575780e+00 8.418327e-02 1.352843e+01 > Total dipole moment: 36 5.682779e+00 -6.596787e-01 2.126579e-02 5.720979e+00 1.444419e+01 -1.676736e+00 5.405225e-02 1.454128e+01 > Total dipole moment: 37 5.684977e+00 -6.576674e-01 1.828450e-02 5.722921e+00 1.444977e+01 -1.671624e+00 4.647457e-02 1.454622e+01 > Total dipole moment: 38 5.540090e+00 8.627884e-01 2.562038e-02 5.606929e+00 1.408151e+01 2.192990e+00 6.512052e-02 1.425140e+01 > Total dipole moment: 39 5.542249e+00 8.687727e-01 2.247329e-02 5.609973e+00 1.408699e+01 2.208200e+00 5.712141e-02 1.425913e+01 > Total dipole moment: 40 5.983142e+00 -5.777565e-01 3.363939e-02 6.011067e+00 1.520763e+01 -1.468511e+00 8.550281e-02 1.527861e+01 > Total dipole moment: 41 6.295002e+00 -6.542351e-01 1.928653e-02 6.328938e+00 1.600030e+01 -1.662900e+00 4.902148e-02 1.608656e+01 > Total dipole moment: 42 6.163208e+00 7.530006e-01 2.397222e-02 6.209083e+00 1.566531e+01 1.913937e+00 6.093133e-02 1.578192e+01 > Total dipole moment: 43 7.265553e+00 -1.638091e-01 3.731479e-02 7.267496e+00 1.846720e+01 -4.163612e-01 9.484476e-02 1.847214e+01 > Total dipole moment: 44 7.361254e+00 -1.766517e-01 3.494954e-02 7.363456e+00 1.871044e+01 -4.490040e-01 8.883289e-02 1.871604e+01 > Total dipole moment: 45 7.373623e+00 -1.756886e-01 2.889316e-02 7.375773e+00 1.874188e+01 -4.465561e-01 7.343911e-02 1.874735e+01 > Total dipole moment: 46 5.241937e+00 -3.266159e-01 -4.876268e-03 5.252105e+00 1.332368e+01 -8.301750e-01 -1.239424e-02 1.334952e+01 > Total dipole moment: 47 5.637494e+00 -6.311158e-01 3.353433e-02 5.672810e+00 1.432908e+01 -1.604137e+00 8.523578e-02 1.441885e+01 > Total dipole moment: 48 6.034028e+00 -6.713425e-01 1.859466e-02 6.071288e+00 1.533697e+01 -1.706383e+00 4.726291e-02 1.543168e+01 > Total dipole moment: 49 5.893547e+00 8.522304e-01 2.292395e-02 5.954890e+00 1.497991e+01 2.166154e+00 5.826689e-02 1.513582e+01 < Electronic dipole moment: 0 -1.765373e-03 4.285062e-02 7.698524e-03 4.357246e-02 -4.487132e-03 1.089154e-01 1.956770e-02 1.107502e-01 < Electronic dipole moment: 1 -1.341962e-02 3.021589e-04 5.101808e-02 5.275436e-02 -3.410928e-02 7.680115e-04 1.296751e-01 1.340882e-01 < Electronic dipole moment: 2 5.018737e-02 5.129665e-02 2.225411e-02 7.513564e-02 1.275636e-01 1.303831e-01 5.656432e-02 1.909758e-01 < Electronic dipole moment: 3 -7.245217e-02 7.207765e-02 5.411880e-02 1.156432e-01 -1.841551e-01 1.832031e-01 1.375563e-01 2.939357e-01 < Electronic dipole moment: 4 1.313989e-01 1.269631e-01 -9.229935e-02 2.047058e-01 3.339828e-01 3.227082e-01 -2.346016e-01 5.203105e-01 < Electronic dipole moment: 5 6.394188e-02 1.236188e-01 -7.881119e-02 1.599418e-01 1.625241e-01 3.142078e-01 -2.003181e-01 4.065316e-01 < Electronic dipole moment: 6 1.856568e-02 8.957330e-02 -3.932002e-02 9.956970e-02 4.718927e-02 2.276727e-01 -9.994154e-02 2.530810e-01 < Electronic dipole moment: 7 -1.315863e-02 -1.655872e-02 6.406529e-02 6.746631e-02 -3.344591e-02 -4.208807e-02 1.628378e-01 1.714823e-01 < Electronic dipole moment: 8 -5.197685e-02 3.447605e-02 3.110176e-02 6.969584e-02 -1.321120e-01 8.762941e-02 7.905282e-02 1.771492e-01 < Electronic dipole moment: 9 2.713980e-02 7.730306e-02 4.884467e-02 9.538414e-02 6.898252e-02 1.964848e-01 1.241508e-01 2.424424e-01 < Electronic dipole moment: 10 -7.483613e-02 6.592515e-02 2.683316e-02 1.032792e-01 -1.902145e-01 1.675650e-01 6.820311e-02 2.625095e-01 < Electronic dipole moment: 11 -1.105568e-02 -2.186072e-02 3.317648e-02 4.124073e-02 -2.810075e-02 -5.556442e-02 8.432622e-02 1.048235e-01 < Electronic dipole moment: 12 -4.015740e-03 2.848456e-02 6.869885e-02 7.447837e-02 -1.020700e-02 7.240054e-02 1.746151e-01 1.893052e-01 < Electronic dipole moment: 13 8.146628e-02 6.596425e-02 -2.184040e-02 1.070749e-01 2.070667e-01 1.676644e-01 -5.551276e-02 2.721574e-01 < Electronic dipole moment: 14 8.384398e-02 1.092795e-01 -5.553501e-02 1.485125e-01 2.131102e-01 2.777608e-01 -1.411559e-01 3.774811e-01 < Electronic dipole moment: 15 1.305468e-01 8.432535e-02 -4.889571e-02 1.629233e-01 3.318169e-01 2.143337e-01 -1.242805e-01 4.141099e-01 < Electronic dipole moment: 16 -5.573762e-02 4.735420e-02 6.299446e-02 9.652670e-02 -1.416709e-01 1.203624e-01 1.601160e-01 2.453465e-01 < Electronic dipole moment: 17 -5.096572e-02 -1.581704e-01 4.599473e-02 1.724265e-01 -1.295420e-01 -4.020292e-01 1.169070e-01 4.382646e-01 < Electronic dipole moment: 18 8.910540e-02 1.219910e-01 -1.396976e-01 2.057596e-01 2.264834e-01 3.100703e-01 -3.550761e-01 5.229888e-01 < Electronic dipole moment: 19 1.042904e-01 4.578880e-02 -6.818402e-02 1.327485e-01 2.650797e-01 1.163836e-01 -1.733065e-01 3.374130e-01 < Electronic dipole moment: 20 -1.778732e-03 5.576100e-02 -3.070443e-02 6.368057e-02 -4.521086e-03 1.417304e-01 -7.804290e-02 1.618599e-01 < Electronic dipole moment: 21 -1.934631e-02 2.987017e-02 8.539697e-03 3.659827e-02 -4.917342e-02 7.592241e-02 2.170575e-02 9.302354e-02 < Electronic dipole moment: 22 -1.895730e-01 2.786760e-02 7.346241e-02 2.052102e-01 -4.818465e-01 7.083239e-02 1.867229e-01 5.215925e-01 < Electronic dipole moment: 23 -1.419235e-02 7.015053e-02 4.938217e-02 8.695469e-02 -3.607337e-02 1.783049e-01 1.255170e-01 2.210168e-01 < Electronic dipole moment: 24 -1.318469e-01 2.417766e-02 7.643289e-02 1.543054e-01 -3.351214e-01 6.145350e-02 1.942731e-01 3.922052e-01 < Electronic dipole moment: 25 -3.940874e-02 4.139647e-02 5.944701e-02 8.246613e-02 -1.001670e-01 1.052194e-01 1.510992e-01 2.096080e-01 < Electronic dipole moment: 26 -8.237739e-02 -8.006408e-02 4.956355e-02 1.251113e-01 -2.093825e-01 -2.035026e-01 1.259780e-01 3.180013e-01 < Electronic dipole moment: 27 -9.484023e-02 -1.422146e-01 8.111522e-02 1.892071e-01 -2.410599e-01 -3.614734e-01 2.061744e-01 4.809166e-01 < Electronic dipole moment: 28 -3.234279e-02 9.565752e-02 -8.926675e-02 1.347775e-01 -8.220718e-02 2.431372e-01 -2.268935e-01 3.425703e-01 < Electronic dipole moment: 29 6.649094e-02 1.426533e-01 -1.057167e-01 1.895971e-01 1.690031e-01 3.625887e-01 -2.687052e-01 4.819077e-01 < Electronic dipole moment: 30 -6.030407e-03 5.242459e-02 -1.221299e-02 5.416512e-02 -1.532777e-02 1.332500e-01 -3.104232e-02 1.376740e-01 < Electronic dipole moment: 31 -1.359931e-02 7.466242e-02 2.653382e-02 8.039565e-02 -3.456601e-02 1.897730e-01 6.744224e-02 2.043454e-01 < Electronic dipole moment: 32 -1.464283e-01 3.415741e-02 4.688175e-02 1.574988e-01 -3.721836e-01 8.681950e-02 1.191616e-01 4.003221e-01 < Electronic dipole moment: 33 1.043635e-01 5.847039e-02 -4.089550e-02 1.264238e-01 2.652657e-01 1.486169e-01 -1.039460e-01 3.213373e-01 < Electronic dipole moment: 34 -3.779404e-02 6.099548e-02 -1.838453e-02 7.407313e-02 -9.606289e-02 1.550351e-01 -4.672883e-02 1.882752e-01 < Electronic dipole moment: 35 1.754710e-03 5.581854e-02 -2.624857e-02 6.170718e-02 4.460028e-03 1.418766e-01 -6.671722e-02 1.568440e-01 < Electronic dipole moment: 36 -1.218101e-02 5.664961e-02 9.774176e-02 1.136266e-01 -3.096104e-02 1.439890e-01 2.484348e-01 2.888101e-01 < Electronic dipole moment: 37 -2.883619e-02 7.065369e-02 1.303040e-01 1.510053e-01 -7.329430e-02 1.795838e-01 3.311997e-01 3.838172e-01 < Electronic dipole moment: 38 -9.332887e-03 -1.620063e-01 1.108193e-01 1.965046e-01 -2.372184e-02 -4.117791e-01 2.816745e-01 4.994650e-01 < Electronic dipole moment: 39 1.164418e-01 1.614319e-01 -9.716089e-02 2.214931e-01 2.959655e-01 4.103190e-01 -2.469584e-01 5.629793e-01 < Electronic dipole moment: 40 8.154963e-02 5.355571e-02 4.207543e-02 1.062492e-01 2.072785e-01 1.361251e-01 1.069451e-01 2.700587e-01 < Electronic dipole moment: 41 5.447953e-02 7.156580e-02 2.915787e-02 9.455086e-02 1.384732e-01 1.819022e-01 7.411194e-02 2.403244e-01 < Electronic dipole moment: 42 7.772607e-02 5.947677e-02 3.651092e-02 1.044599e-01 1.975600e-01 1.511749e-01 9.280151e-02 2.655107e-01 < Electronic dipole moment: 43 -1.313722e-01 3.181802e-02 8.285883e-02 1.585454e-01 -3.339149e-01 8.087335e-02 2.106062e-01 4.029822e-01 < Electronic dipole moment: 44 -1.404520e-01 3.771325e-02 1.043945e-01 1.790175e-01 -3.569934e-01 9.585754e-02 2.653443e-01 4.550171e-01 < Electronic dipole moment: 45 -1.178093e-01 -1.841013e-01 8.377354e-02 2.340733e-01 -2.994413e-01 -4.679389e-01 2.129311e-01 5.949551e-01 < Electronic dipole moment: 46 7.226290e-03 1.308144e-01 -1.216796e-01 1.788031e-01 1.836740e-02 3.324971e-01 -3.092788e-01 4.544723e-01 < Electronic dipole moment: 47 -1.318647e-01 3.159096e-02 7.561659e-02 1.552551e-01 -3.351667e-01 8.029623e-02 1.921982e-01 3.946193e-01 < Electronic dipole moment: 48 8.071540e-02 2.210674e-02 -3.685638e-02 9.144439e-02 2.051581e-01 5.618973e-02 -9.367959e-02 2.324285e-01 < Electronic dipole moment: 49 -7.021766e-02 5.391778e-02 6.854983e-03 8.879548e-02 -1.784755e-01 1.370454e-01 1.742363e-02 2.256957e-01 > Electronic dipole moment: 0 6.686521e+00 -1.462942e-01 1.815720e-02 6.688146e+00 1.699545e+01 -3.718429e-01 4.615101e-02 1.699958e+01 > Electronic dipole moment: 1 6.686525e+00 -1.462942e-01 1.815723e-02 6.688150e+00 1.699545e+01 -3.718430e-01 4.615109e-02 1.699958e+01 > Electronic dipole moment: 2 6.687520e+00 -1.463016e-01 1.816561e-02 6.689145e+00 1.699798e+01 -3.718617e-01 4.617238e-02 1.700211e+01 > Electronic dipole moment: 3 6.687993e+00 -1.463220e-01 1.816451e-02 6.689618e+00 1.699919e+01 -3.719135e-01 4.616960e-02 1.700332e+01 > Electronic dipole moment: 4 7.702772e+00 -1.536356e-01 2.674151e-02 7.704350e+00 1.957850e+01 -3.905027e-01 6.797016e-02 1.958251e+01 > Electronic dipole moment: 5 7.819625e+00 -1.748494e-01 2.350338e-02 7.821615e+00 1.987551e+01 -4.444228e-01 5.973966e-02 1.988057e+01 > Electronic dipole moment: 6 7.811440e+00 -1.740908e-01 1.953850e-02 7.813404e+00 1.985470e+01 -4.424949e-01 4.966191e-02 1.985970e+01 > Electronic dipole moment: 7 6.689908e+00 -1.464352e-01 1.818838e-02 6.691535e+00 1.700405e+01 -3.722013e-01 4.623026e-02 1.700819e+01 > Electronic dipole moment: 8 6.697903e+00 -1.466014e-01 1.824123e-02 6.699532e+00 1.702437e+01 -3.726238e-01 4.636458e-02 1.702851e+01 > Electronic dipole moment: 9 6.682693e+00 -1.494398e-01 1.819780e-02 6.684388e+00 1.698571e+01 -3.798382e-01 4.625420e-02 1.699002e+01 > Electronic dipole moment: 10 6.689291e+00 -1.463656e-01 1.817091e-02 6.690917e+00 1.700249e+01 -3.720242e-01 4.618585e-02 1.700662e+01 > Electronic dipole moment: 11 6.689126e+00 -1.463198e-01 1.815777e-02 6.690751e+00 1.700207e+01 -3.719080e-01 4.615246e-02 1.700620e+01 > Electronic dipole moment: 12 6.655030e+00 -1.542175e-01 1.710377e-02 6.656839e+00 1.691540e+01 -3.919819e-01 4.347346e-02 1.692000e+01 > Electronic dipole moment: 13 6.587362e+00 -5.277384e-01 2.101396e-02 6.608501e+00 1.674341e+01 -1.341377e+00 5.341218e-02 1.679714e+01 > Electronic dipole moment: 14 6.686493e+00 -1.462419e-01 1.815340e-02 6.688117e+00 1.699537e+01 -3.717098e-01 4.614136e-02 1.699950e+01 > Electronic dipole moment: 15 6.688205e+00 -1.503840e-01 1.820635e-02 6.689920e+00 1.699972e+01 -3.822381e-01 4.627595e-02 1.700408e+01 > Electronic dipole moment: 16 6.797233e+00 -4.064655e-01 1.239642e-02 6.809387e+00 1.727685e+01 -1.033132e+00 3.150856e-02 1.730774e+01 > Electronic dipole moment: 17 6.752383e+00 -2.813546e-01 1.412822e-02 6.758257e+00 1.716285e+01 -7.151322e-01 3.591036e-02 1.717778e+01 > Electronic dipole moment: 18 6.698882e+00 -1.625216e-01 1.712273e-02 6.700875e+00 1.702686e+01 -4.130888e-01 4.352164e-02 1.703193e+01 > Electronic dipole moment: 19 6.686686e+00 -1.258457e-01 1.730833e-02 6.687893e+00 1.699586e+01 -3.198678e-01 4.399340e-02 1.699893e+01 > Electronic dipole moment: 20 6.607236e+00 3.099878e-02 1.712241e-02 6.607330e+00 1.679392e+01 7.879106e-02 4.352084e-02 1.679416e+01 > Electronic dipole moment: 21 6.612202e+00 -2.276292e-02 1.728332e-02 6.612263e+00 1.680654e+01 -5.785759e-02 4.392982e-02 1.680670e+01 > Electronic dipole moment: 22 6.500386e+00 -1.692721e-01 1.879884e-02 6.502617e+00 1.652234e+01 -4.302468e-01 4.778188e-02 1.652801e+01 > Electronic dipole moment: 23 6.472485e+00 -6.589781e-01 7.793576e-03 6.505950e+00 1.645142e+01 -1.674955e+00 1.980930e-02 1.653648e+01 > Electronic dipole moment: 24 6.681966e+00 -1.482400e-01 1.786900e-02 6.683634e+00 1.698387e+01 -3.767885e-01 4.541847e-02 1.698811e+01 > Electronic dipole moment: 25 6.383729e+00 7.919865e-01 1.248122e-02 6.432682e+00 1.622582e+01 2.013029e+00 3.172410e-02 1.635025e+01 > Electronic dipole moment: 26 6.473734e+00 -1.800294e-01 1.906912e-02 6.476265e+00 1.645459e+01 -4.575891e-01 4.846887e-02 1.646103e+01 > Electronic dipole moment: 27 6.605000e+00 -1.818345e-01 1.815324e-02 6.607528e+00 1.678824e+01 -4.621772e-01 4.614094e-02 1.679466e+01 > Electronic dipole moment: 28 6.624905e+00 -1.723140e-01 1.658807e-02 6.627166e+00 1.683883e+01 -4.379786e-01 4.216267e-02 1.684458e+01 > Electronic dipole moment: 29 6.676862e+00 -1.506064e-01 1.813276e-02 6.678585e+00 1.697089e+01 -3.828035e-01 4.608889e-02 1.697527e+01 > Electronic dipole moment: 30 6.680436e+00 -1.493026e-01 1.802567e-02 6.682129e+00 1.697998e+01 -3.794894e-01 4.581669e-02 1.698428e+01 > Electronic dipole moment: 31 5.671563e+00 -5.305199e-01 1.671407e-02 5.696346e+00 1.441568e+01 -1.348447e+00 4.248293e-02 1.447867e+01 > Electronic dipole moment: 32 6.004791e+00 -6.194790e-01 3.604446e-03 6.036661e+00 1.526266e+01 -1.574559e+00 9.161591e-03 1.534367e+01 > Electronic dipole moment: 33 5.850093e+00 7.748003e-01 7.340790e-03 5.901182e+00 1.486945e+01 1.969346e+00 1.865843e-02 1.499931e+01 > Electronic dipole moment: 34 5.330104e+00 -6.118587e-01 2.282916e-02 5.365156e+00 1.354778e+01 -1.555190e+00 5.802596e-02 1.363687e+01 > Electronic dipole moment: 35 5.331311e+00 -6.068924e-01 1.969836e-02 5.365779e+00 1.355084e+01 -1.542567e+00 5.006823e-02 1.363845e+01 > Electronic dipole moment: 36 5.727931e+00 -6.466116e-01 7.843904e-03 5.764318e+00 1.455895e+01 -1.643523e+00 1.993722e-02 1.465144e+01 > Electronic dipole moment: 37 5.730129e+00 -6.446004e-01 4.862617e-03 5.766274e+00 1.456454e+01 -1.638411e+00 1.235954e-02 1.465641e+01 > Electronic dipole moment: 38 5.585242e+00 8.758555e-01 1.219849e-02 5.653512e+00 1.419627e+01 2.226203e+00 3.100548e-02 1.436980e+01 > Electronic dipole moment: 39 5.587401e+00 8.818397e-01 9.051405e-03 5.656569e+00 1.420176e+01 2.241414e+00 2.300638e-02 1.437757e+01 > Electronic dipole moment: 40 6.028294e+00 -5.646895e-01 2.021750e-02 6.054718e+00 1.532240e+01 -1.435298e+00 5.138778e-02 1.538956e+01 > Electronic dipole moment: 41 6.340155e+00 -6.411681e-01 5.864645e-03 6.372495e+00 1.611507e+01 -1.629687e+00 1.490644e-02 1.619727e+01 > Electronic dipole moment: 42 6.208360e+00 7.660677e-01 1.055034e-02 6.255454e+00 1.578008e+01 1.947150e+00 2.681630e-02 1.589978e+01 > Electronic dipole moment: 43 7.310706e+00 -1.507420e-01 2.389291e-02 7.312299e+00 1.858196e+01 -3.831480e-01 6.072972e-02 1.858601e+01 > Electronic dipole moment: 44 7.406406e+00 -1.635847e-01 2.152766e-02 7.408244e+00 1.882521e+01 -4.157908e-01 5.471786e-02 1.882988e+01 > Electronic dipole moment: 45 7.418776e+00 -1.626216e-01 1.547128e-02 7.420574e+00 1.885665e+01 -4.133429e-01 3.932408e-02 1.886122e+01 > Electronic dipole moment: 46 5.287089e+00 -3.135489e-01 -1.829815e-02 5.296410e+00 1.343844e+01 -7.969618e-01 -4.650927e-02 1.346213e+01 > Electronic dipole moment: 47 5.682646e+00 -6.180487e-01 2.011244e-02 5.716192e+00 1.444385e+01 -1.570923e+00 5.112075e-02 1.452911e+01 > Electronic dipole moment: 48 6.079181e+00 -6.582754e-01 5.172774e-03 6.114719e+00 1.545174e+01 -1.673170e+00 1.314788e-02 1.554207e+01 > Electronic dipole moment: 49 5.938699e+00 8.652975e-01 9.502069e-03 6.001415e+00 1.509467e+01 2.199367e+00 2.415186e-02 1.525408e+01 < Transition dipole moment: 0 -> 1 -9.532306e-02 -1.088643e-01 -1.083953e-01 1.807968e-01 -2.422871e-01 -2.767056e-01 -2.755135e-01 4.595397e-01 < Transition dipole moment: 0 -> 2 -1.231737e-01 -3.692097e-01 -1.290998e+00 1.348393e+00 -3.130764e-01 -9.384377e-01 -3.281391e+00 3.427274e+00 < Transition dipole moment: 0 -> 3 1.461383e-01 1.281068e+00 -3.354970e-01 1.332310e+00 3.714466e-01 3.256150e+00 -8.527484e-01 3.386394e+00 < Transition dipole moment: 0 -> 4 1.475049e-03 -7.859381e-02 2.119134e-01 2.260231e-01 3.749201e-03 -1.997656e-01 5.386302e-01 5.744936e-01 < Transition dipole moment: 0 -> 5 7.425876e-02 1.157567e-02 1.785448e-01 1.937179e-01 1.887470e-01 2.942241e-02 4.538158e-01 4.923818e-01 < Transition dipole moment: 0 -> 6 1.668752e-02 -4.137240e-02 5.781696e-02 7.302704e-02 4.241546e-02 -1.051582e-01 1.469561e-01 1.856163e-01 < Transition dipole moment: 0 -> 7 -3.255059e-02 -2.436809e-02 1.525295e-01 1.578562e-01 -8.273536e-02 -6.193753e-02 3.876913e-01 4.012306e-01 < Transition dipole moment: 0 -> 8 1.532828e+00 -2.885260e-01 -1.403891e-01 1.566052e+00 3.896060e+00 -7.333600e-01 -3.568336e-01 3.980507e+00 < Transition dipole moment: 0 -> 9 -1.732721e-01 -1.784647e-01 -6.655901e-01 7.105512e-01 -4.404137e-01 -4.536122e-01 -1.691762e+00 1.806041e+00 < Transition dipole moment: 0 -> 10 -1.469033e-01 -5.849453e-01 1.784660e-01 6.289608e-01 -3.733910e-01 -1.486783e+00 4.536154e-01 1.598659e+00 < Transition dipole moment: 0 -> 11 6.161218e-02 1.599387e-01 -7.470961e-02 1.869705e-01 1.566026e-01 4.065236e-01 -1.898929e-01 4.752317e-01 < Transition dipole moment: 0 -> 12 -5.737456e-02 -6.417104e-02 -2.023977e-01 2.199422e-01 -1.458316e-01 -1.631065e-01 -5.144437e-01 5.590375e-01 < Transition dipole moment: 0 -> 13 1.281918e-02 -3.162007e-02 8.079245e-02 8.770165e-02 3.258310e-02 -8.037021e-02 2.053540e-01 2.229154e-01 < Transition dipole moment: 0 -> 14 5.063421e-03 1.341957e-02 -1.928419e-03 1.447211e-02 1.286993e-02 3.410915e-02 -4.901552e-03 3.678443e-02 < Transition dipole moment: 0 -> 15 3.610845e-05 1.677386e-03 -7.395263e-03 7.583195e-03 9.177854e-05 4.263491e-03 -1.879689e-02 1.927456e-02 < Transition dipole moment: 0 -> 16 3.057133e-02 -1.644240e-01 -5.760077e-01 5.997956e-01 7.770459e-02 -4.179243e-01 -1.464066e+00 1.524529e+00 < Transition dipole moment: 0 -> 17 -3.957489e-03 -6.410406e-01 1.631055e-01 6.614772e-01 -1.005894e-02 -1.629363e+00 4.145729e-01 1.681308e+00 < Transition dipole moment: 0 -> 18 -1.561901e-02 2.467302e-02 -6.714909e-03 2.996333e-02 -3.969958e-02 6.271256e-02 -1.706760e-02 7.615921e-02 < Transition dipole moment: 0 -> 19 9.114800e-02 7.464283e-02 -7.058594e-02 1.373386e-01 2.316752e-01 1.897232e-01 -1.794116e-01 3.490799e-01 < Transition dipole moment: 0 -> 20 -5.302008e-02 1.601576e-02 2.570203e-02 6.105921e-02 -1.347636e-01 4.070800e-02 6.532805e-02 1.551971e-01 < Transition dipole moment: 0 -> 21 3.853209e-01 6.994536e-02 6.894295e-02 3.976402e-01 9.793883e-01 1.777834e-01 1.752355e-01 1.010701e+00 < Transition dipole moment: 0 -> 22 -3.072552e-02 9.892285e-03 -1.968510e-03 3.233868e-02 -7.809651e-02 2.514369e-02 -5.003455e-03 8.219674e-02 < Transition dipole moment: 0 -> 23 -1.995757e-02 -3.437848e-03 1.055194e-02 2.283565e-02 -5.072708e-02 -8.738140e-03 2.682036e-02 5.804243e-02 < Transition dipole moment: 0 -> 24 8.761159e-04 -2.291716e-02 -1.432396e-01 1.450639e-01 2.226865e-03 -5.824962e-02 -3.640787e-01 3.687157e-01 < Transition dipole moment: 0 -> 25 1.062920e-03 -4.439423e-02 1.225255e-01 1.303245e-01 2.701674e-03 -1.128389e-01 3.114288e-01 3.312519e-01 < Transition dipole moment: 0 -> 26 1.207139e-02 -1.264587e-01 -8.480934e-02 1.527421e-01 3.068242e-02 -3.214259e-01 -2.155639e-01 3.882316e-01 < Transition dipole moment: 0 -> 27 1.910036e-03 1.161655e-01 1.142091e-01 1.629165e-01 4.854828e-03 2.952633e-01 2.902907e-01 4.140926e-01 < Transition dipole moment: 0 -> 28 -5.907013e-02 2.957425e-01 6.553586e-01 7.214207e-01 -1.501413e-01 7.517026e-01 1.665756e+00 1.833669e+00 < Transition dipole moment: 0 -> 29 -3.328460e-02 5.562263e-01 -3.024115e-01 6.339939e-01 -8.460102e-02 1.413786e+00 -7.686536e-01 1.611452e+00 < Transition dipole moment: 0 -> 30 1.515817e-01 1.877825e-01 1.860171e-01 3.046992e-01 3.852822e-01 4.772955e-01 4.728085e-01 7.744684e-01 < Transition dipole moment: 0 -> 31 1.116537e-02 1.019461e-02 -7.133071e-02 7.291547e-02 2.837955e-02 2.591212e-02 -1.813046e-01 1.853327e-01 < Transition dipole moment: 0 -> 32 -2.458513e-02 -3.993261e-02 8.211026e-02 9.455758e-02 -6.248917e-02 -1.014986e-01 2.087035e-01 2.403414e-01 < Transition dipole moment: 0 -> 33 -5.825058e-03 -2.085107e-01 1.124989e-01 2.369951e-01 -1.480582e-02 -5.299815e-01 2.859438e-01 6.023815e-01 < Transition dipole moment: 0 -> 34 1.472073e-02 3.292476e-01 -1.023025e-01 3.450891e-01 3.741636e-02 8.368640e-01 -2.600272e-01 8.771291e-01 < Transition dipole moment: 0 -> 35 1.057005e-02 6.876951e-02 2.465553e-01 2.561845e-01 2.686640e-02 1.747947e-01 6.266813e-01 6.511562e-01 < Transition dipole moment: 0 -> 36 -7.157960e-02 -3.457936e-03 -1.676255e-04 7.166327e-02 -1.819372e-01 -8.789198e-03 -4.260617e-04 1.821499e-01 < Transition dipole moment: 0 -> 37 -3.118518e-02 2.529122e-03 6.439595e-03 3.194339e-02 -7.926484e-02 6.428388e-03 1.636782e-02 8.119202e-02 < Transition dipole moment: 0 -> 38 9.626671e-02 7.499510e-03 -4.736642e-03 9.667450e-02 2.446856e-01 1.906186e-02 -1.203935e-02 2.457221e-01 < Transition dipole moment: 0 -> 39 1.071551e+00 -3.396129e-02 -1.230870e-02 1.072160e+00 2.723612e+00 -8.632099e-02 -3.128561e-02 2.725159e+00 < Transition dipole moment: 0 -> 40 -9.932406e-02 -3.569555e-03 -1.206705e-02 1.001181e-01 -2.524566e-01 -9.072906e-03 -3.067139e-02 2.544748e-01 < Transition dipole moment: 0 -> 41 9.034633e-02 -4.567090e-03 -1.956419e-03 9.048284e-02 2.296375e-01 -1.160839e-02 -4.972722e-03 2.299845e-01 < Transition dipole moment: 0 -> 42 -6.175296e-02 9.588050e-03 1.793532e-03 6.251860e-02 -1.569604e-01 2.437040e-02 4.558704e-03 1.589065e-01 < Transition dipole moment: 0 -> 43 1.037253e+00 -1.431402e-02 7.615476e-03 1.037380e+00 2.636436e+00 -3.638263e-02 1.935661e-02 2.636758e+00 < Transition dipole moment: 0 -> 44 -1.416336e-01 -8.973329e-02 -2.261826e-01 2.815506e-01 -3.599968e-01 -2.280793e-01 -5.748990e-01 7.156303e-01 < Transition dipole moment: 0 -> 45 -1.027764e-01 -1.980451e-01 8.124192e-02 2.374555e-01 -2.612315e-01 -5.033806e-01 2.064964e-01 6.035517e-01 < Transition dipole moment: 0 -> 46 5.812721e-02 -7.770536e-03 -2.587930e-02 6.410063e-02 1.477447e-01 -1.975074e-02 -6.577862e-02 1.629276e-01 < Transition dipole moment: 0 -> 47 -7.676772e-01 3.898727e-02 1.524206e-02 7.688177e-01 -1.951241e+00 9.909577e-02 3.874145e-02 1.954140e+00 < Transition dipole moment: 0 -> 48 -1.889892e-01 8.120308e-03 2.339171e-02 1.906044e-01 -4.803627e-01 2.063977e-02 5.945581e-02 4.844681e-01 < Transition dipole moment: 0 -> 49 -2.761028e-02 1.912675e-02 -1.578978e-03 3.362519e-02 -7.017836e-02 4.861535e-02 -4.013362e-03 8.546673e-02 > Transition dipole moment: 0 -> 1 -2.100611e-03 4.355023e-05 4.345176e-06 2.101067e-03 -5.339221e-03 1.106937e-04 1.104434e-05 5.340380e-03 > Transition dipole moment: 0 -> 2 -3.503182e-02 3.574796e-04 5.098547e-04 3.503736e-02 -8.904203e-02 9.086226e-04 1.295922e-03 8.905609e-02 > Transition dipole moment: 0 -> 3 -2.350297e-02 -9.141349e-05 -4.397857e-03 2.391106e-02 -5.973859e-02 -2.323500e-04 -1.117824e-02 6.077587e-02 > Transition dipole moment: 0 -> 4 -1.131506e+00 2.479629e-02 -4.990827e-03 1.131789e+00 -2.876002e+00 6.302591e-02 -1.268542e-02 2.876721e+00 > Transition dipole moment: 0 -> 5 -7.119794e-02 1.524926e-01 -7.196551e-02 1.830360e-01 -1.809672e-01 3.875977e-01 -1.829181e-01 4.652313e-01 > Transition dipole moment: 0 -> 6 7.825090e-02 -8.124315e-02 -1.443770e-01 1.832167e-01 1.988940e-01 -2.064995e-01 -3.669697e-01 4.656905e-01 > Transition dipole moment: 0 -> 7 -7.509667e-02 1.958262e-03 1.899885e-03 7.514622e-02 -1.908767e-01 4.977406e-03 4.829026e-03 1.910027e-01 > Transition dipole moment: 0 -> 8 -1.059674e-01 -2.317496e-04 -3.295317e-04 1.059681e-01 -2.693423e-01 -5.890489e-04 -8.375861e-04 2.693442e-01 > Transition dipole moment: 0 -> 9 4.850988e-02 1.908515e-04 -1.761482e-04 4.851057e-02 1.232998e-01 4.850961e-04 -4.477242e-04 1.233016e-01 > Transition dipole moment: 0 -> 10 -6.086375e-03 5.677610e-03 -5.459456e-03 9.954138e-03 -1.547003e-02 1.443105e-02 -1.387656e-02 2.530090e-02 > Transition dipole moment: 0 -> 11 4.159078e-03 -3.671313e-03 -5.790322e-03 8.018996e-03 1.057132e-02 -9.331548e-03 -1.471753e-02 2.038226e-02 > Transition dipole moment: 0 -> 12 -9.038018e-03 -5.442431e-03 -4.136186e-02 4.268617e-02 -2.297236e-02 -1.383328e-02 -1.051314e-01 1.084974e-01 > Transition dipole moment: 0 -> 13 1.549891e-01 6.476092e-01 -3.037084e-02 6.665896e-01 3.939430e-01 1.646059e+00 -7.719499e-02 1.694302e+00 > Transition dipole moment: 0 -> 14 -9.029566e-03 1.077808e-02 6.112990e-03 1.533195e-02 -2.295087e-02 2.739515e-02 1.553767e-02 3.896994e-02 > Transition dipole moment: 0 -> 15 -7.369394e-03 1.069546e-01 -5.373810e-03 1.073428e-01 -1.873113e-02 2.718515e-01 -1.365886e-02 2.728382e-01 > Transition dipole moment: 0 -> 16 -2.124773e-02 2.365304e-02 2.108127e-01 2.131969e-01 -5.400635e-02 6.012003e-02 5.358324e-01 5.418925e-01 > Transition dipole moment: 0 -> 17 -8.077958e-02 7.401951e-02 1.726274e-01 2.044614e-01 -2.053212e-01 1.881389e-01 4.387753e-01 5.196891e-01 > Transition dipole moment: 0 -> 18 6.260875e-02 -5.044209e-02 7.070390e-02 1.070668e-01 1.591356e-01 -1.282110e-01 1.797114e-01 2.721367e-01 > Transition dipole moment: 0 -> 19 6.023249e-02 -7.753881e-02 5.666204e-02 1.133614e-01 1.530958e-01 -1.970840e-01 1.440206e-01 2.881360e-01 > Transition dipole moment: 0 -> 20 -1.285268e-01 1.739474e-01 -3.278481e-04 2.162798e-01 -3.266827e-01 4.421302e-01 -8.333069e-04 5.497285e-01 > Transition dipole moment: 0 -> 21 -1.051014e-01 1.657376e-01 -2.779958e-02 1.982122e-01 -2.671412e-01 4.212630e-01 -7.065949e-02 5.038052e-01 > Transition dipole moment: 0 -> 22 4.187789e-01 -7.550010e-02 -8.798870e-03 4.256212e-01 1.064430e+00 -1.919022e-01 -2.236450e-02 1.081821e+00 > Transition dipole moment: 0 -> 23 3.011707e-03 2.095442e-03 1.401922e-01 1.402402e-01 7.654996e-03 5.326084e-03 3.563332e-01 3.564552e-01 > Transition dipole moment: 0 -> 24 -1.740134e-03 2.198412e-04 -2.579471e-02 2.585427e-02 -4.422981e-03 5.587807e-04 -6.556362e-02 6.571502e-02 > Transition dipole moment: 0 -> 25 3.959920e-02 -7.361492e-02 -7.209386e-03 8.390011e-02 1.006512e-01 -1.871105e-01 -1.832444e-02 2.132529e-01 > Transition dipole moment: 0 -> 26 3.147562e-01 -9.898963e-02 -3.690704e-03 3.299758e-01 8.000306e-01 -2.516066e-01 -9.380837e-03 8.387150e-01 > Transition dipole moment: 0 -> 27 6.136158e-02 1.728728e-02 1.208407e-04 6.375035e-02 1.559656e-01 4.393988e-02 3.071465e-04 1.620373e-01 > Transition dipole moment: 0 -> 28 -3.270146e-04 -1.168684e-03 -8.790015e-02 8.790853e-02 -8.311883e-04 -2.970498e-03 -2.234199e-01 2.234412e-01 > Transition dipole moment: 0 -> 29 2.537625e-02 3.734592e-03 -6.904294e-03 2.656257e-02 6.450000e-02 9.492389e-03 -1.754897e-02 6.751534e-02 > Transition dipole moment: 0 -> 30 -1.036835e-02 -3.652675e-03 -1.830543e-02 2.135260e-02 -2.635373e-02 -9.284176e-03 -4.652778e-02 5.427291e-02 > Transition dipole moment: 0 -> 31 3.244815e-01 -6.576332e-03 -2.457249e-03 3.245574e-01 8.247498e-01 -1.671537e-02 -6.245705e-03 8.249428e-01 > Transition dipole moment: 0 -> 32 3.472751e-03 -2.703932e-03 8.143097e-02 8.154982e-02 8.826853e-03 -6.872710e-03 2.069769e-01 2.072790e-01 > Transition dipole moment: 0 -> 33 8.927251e-02 -6.663323e-02 -4.760665e-03 1.114999e-01 2.269081e-01 -1.693648e-01 -1.210041e-02 2.834046e-01 > Transition dipole moment: 0 -> 34 1.045951e-02 2.977705e-03 1.239581e-01 1.244342e-01 2.658542e-02 7.568574e-03 3.150702e-01 3.162804e-01 > Transition dipole moment: 0 -> 35 2.435773e-02 3.662602e-02 -4.475214e-03 4.421303e-02 6.191120e-02 9.309408e-02 -1.137486e-02 1.123783e-01 > Transition dipole moment: 0 -> 36 6.980766e-02 2.914011e-02 5.902620e-03 7.587554e-02 1.774334e-01 7.406679e-02 1.500297e-02 1.928564e-01 > Transition dipole moment: 0 -> 37 -1.057981e-02 -3.918486e-03 1.577064e-02 1.939072e-02 -2.689120e-02 -9.959799e-03 4.008497e-02 4.928630e-02 > Transition dipole moment: 0 -> 38 -1.968778e-05 -1.582555e-03 4.196105e-04 1.637358e-03 -5.004136e-05 -4.022455e-03 1.066544e-03 4.161750e-03 > Transition dipole moment: 0 -> 39 -2.888823e-02 1.797549e-02 -1.336385e-04 3.402449e-02 -7.342658e-02 4.568915e-02 -3.396753e-04 8.648166e-02 > Transition dipole moment: 0 -> 40 -6.367791e-01 -5.141906e-02 5.503517e-03 6.388754e-01 -1.618531e+00 -1.306942e-01 1.398855e-02 1.623860e+00 > Transition dipole moment: 0 -> 41 -1.545593e-02 6.599333e-03 -1.921949e-01 1.929282e-01 -3.928506e-02 1.677384e-02 -4.885107e-01 4.903748e-01 > Transition dipole moment: 0 -> 42 -2.866850e-01 2.812263e-01 3.558751e-03 4.016083e-01 -7.286808e-01 7.148061e-01 9.045444e-03 1.020787e+00 > Transition dipole moment: 0 -> 43 4.031337e-01 -1.514327e-02 -2.917598e-03 4.034286e-01 1.024664e+00 -3.849035e-02 -7.415796e-03 1.025413e+00 > Transition dipole moment: 0 -> 44 -1.864583e-04 -9.017459e-02 1.197542e-01 1.499085e-01 -4.739298e-04 -2.292010e-01 3.043850e-01 3.810296e-01 > Transition dipole moment: 0 -> 45 -1.539562e-02 1.097786e-01 1.121308e-01 1.576759e-01 -3.913177e-02 2.790295e-01 2.850082e-01 4.007723e-01 > Transition dipole moment: 0 -> 46 8.651220e-03 1.570612e-02 5.092480e-01 5.095636e-01 2.198921e-02 3.992097e-02 1.294380e+00 1.295182e+00 > Transition dipole moment: 0 -> 47 -4.249136e-01 -4.536106e-02 3.383920e-03 4.273413e-01 -1.080023e+00 -1.152963e-01 8.601068e-03 1.086194e+00 > Transition dipole moment: 0 -> 48 -2.071364e-03 4.684938e-03 -1.458796e-01 1.459695e-01 -5.264883e-03 1.190793e-02 -3.707890e-01 3.710176e-01 > Transition dipole moment: 0 -> 49 -1.434689e-01 2.070188e-01 1.601961e-03 2.518783e-01 -3.646615e-01 5.261895e-01 4.071779e-03 6.402109e-01 < Core repulsion: 2.189056e+01 5.956771e+02 > Core repulsion: 2.183771e+01 5.942391e+02 < (inc. core rep.): -1.185551e+01 -3.226074e+02 > (inc. core rep.): 3.997244e+00 1.087714e+02 < Atom coordinates: 0 C 1.220527e-03 4.081728e-02 -2.928698e-03 6.458752e-04 2.159958e-02 -1.549800e-03 < Atom coordinates: 1 C 2.824093e+00 -2.532313e-02 8.507548e-04 1.494446e+00 -1.340042e-02 4.502001e-04 < Atom coordinates: 2 H -6.601836e-01 1.970417e+00 -1.038971e-03 -3.493541e-01 1.042700e+00 -5.497999e-04 < Atom coordinates: 3 H -6.943877e-01 -9.805797e-01 -1.741477e+00 -3.674541e-01 -5.189004e-01 -9.215498e-01 < Atom coordinates: 4 H -6.979782e-01 -9.811466e-01 1.700848e+00 -3.693541e-01 -5.192004e-01 9.000502e-01 < Atom coordinates: 5 H 3.497284e+00 8.987406e-01 -1.669540e+00 1.850683e+00 4.755930e-01 -8.834823e-01 < Atom coordinates: 6 H 3.426518e+00 9.899775e-01 1.768651e+00 1.813235e+00 5.238735e-01 9.359300e-01 < Atom coordinates: 7 H 3.516111e+00 -1.962481e+00 -2.928698e-03 1.860646e+00 -1.038500e+00 -1.549800e-03 > Atom coordinates: 0 C 1.102562e-03 3.790383e-02 -1.740208e-03 5.834506e-04 2.005784e-02 -9.208787e-04 > Atom coordinates: 1 C 2.823976e+00 -2.823659e-02 2.039244e-03 1.494383e+00 -1.494216e-02 1.079121e-03 > Atom coordinates: 2 H -6.603016e-01 1.967503e+00 1.495177e-04 -3.494165e-01 1.041158e+00 7.912134e-05 > Atom coordinates: 3 H -6.945056e-01 -9.834932e-01 -1.740288e+00 -3.675165e-01 -5.204422e-01 -9.209209e-01 > Atom coordinates: 4 H -6.980961e-01 -9.840601e-01 1.702037e+00 -3.694165e-01 -5.207422e-01 9.006791e-01 > Atom coordinates: 5 H 3.500686e+00 9.827669e-01 -1.703817e+00 1.852483e+00 5.200578e-01 -9.016209e-01 > Atom coordinates: 6 H 3.426400e+00 9.870640e-01 1.769840e+00 1.813173e+00 5.223318e-01 9.365589e-01 > Atom coordinates: 7 H 3.515993e+00 -1.965395e+00 -1.740208e-03 1.860583e+00 -1.040042e+00 -9.208787e-04 < Energy of MO: 0 occ -1.266048e+00 -3.445120e+01 < Energy of MO: 1 occ -8.254668e-01 -2.246227e+01 < Energy of MO: 2 occ -5.666973e-01 -1.542074e+01 < Energy of MO: 3 occ -5.627689e-01 -1.531384e+01 < Energy of MO: 4 occ -4.986065e-01 -1.356788e+01 < Energy of MO: 5 occ -4.422483e-01 -1.203429e+01 < Energy of MO: 6 occ -4.351503e-01 -1.184114e+01 < Energy of MO: 7 unocc 1.404729e-01 3.822493e+00 < Energy of MO: 8 unocc 1.476918e-01 4.018931e+00 < Energy of MO: 9 unocc 1.505769e-01 4.097438e+00 < Energy of MO: 10 unocc 1.533961e-01 4.174154e+00 < Energy of MO: 11 unocc 1.733797e-01 4.717940e+00 < Energy of MO: 12 unocc 1.791394e-01 4.874669e+00 < Energy of MO: 13 unocc 1.841296e-01 5.010463e+00 > Energy of MO: 0 occ -3.480780e+00 -9.471759e+01 > Energy of MO: 1 occ -3.039041e+00 -8.269716e+01 > Energy of MO: 2 occ -2.761135e+00 -7.513492e+01 > Energy of MO: 3 occ -2.760091e+00 -7.510651e+01 > Energy of MO: 4 occ -2.662147e+00 -7.244129e+01 > Energy of MO: 5 occ -2.604947e+00 -7.088479e+01 > Energy of MO: 6 occ -2.544835e+00 -6.924904e+01 > Energy of MO: 7 unocc -2.482971e+00 -6.756561e+01 > Energy of MO: 8 unocc -2.459719e+00 -6.693290e+01 > Energy of MO: 9 unocc -2.458182e+00 -6.689106e+01 > Energy of MO: 10 unocc -2.391543e+00 -6.507772e+01 > Energy of MO: 11 unocc -2.054372e+00 -5.590276e+01 > Energy of MO: 12 unocc -1.995016e+00 -5.428758e+01 > Energy of MO: 13 unocc -1.975366e+00 -5.375288e+01 < Electronic energy(SCF): -1.212233e+01 -3.298681e+02 > Electronic energy(SCF): 3.921177e+00 1.067015e+02 < Core repulsion energy: 2.183187e+01 5.940802e+02 > Core repulsion energy: 2.187415e+01 5.952307e+02 < Total Dipole moment(SCF): -1.356222e-01 -2.744402e-02 -1.122400e-02 1.388255e-01 -3.447172e-01 -6.975576e-02 -2.852858e-02 3.528593e-01 > Total Dipole moment(SCF): 6.735856e+00 -1.812527e-01 -3.278114e-02 6.738374e+00 1.712084e+01 -4.606985e-01 -8.332137e-02 1.712724e+01 < Electronic Dipole moment(SCF): -8.250217e-02 7.554803e-02 -1.892721e-02 1.134564e-01 -2.096996e-01 1.920240e-01 -4.810818e-02 2.883774e-01 > Electronic Dipole moment(SCF): 6.790892e+00 -1.620867e-01 -2.429472e-03 6.792827e+00 1.726073e+01 -4.119833e-01 -6.175103e-03 1.726565e+01 < Core Dipole moment: -5.311999e-02 -1.029921e-01 7.703207e-03 1.161397e-01 -1.350176e-01 -2.617797e-01 1.957960e-02 2.951978e-01 > Core Dipole moment: -5.503578e-02 -1.916603e-02 -3.035167e-02 6.570766e-02 -1.398870e-01 -4.871520e-02 -7.714626e-02 1.670123e-01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.190706e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.153627e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 4.357129e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 3.662234e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 3.673437e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 3.805912e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 3.939960e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 4.004658e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -7.751333e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.540692e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Excitation energies: 1 2.682575e-01 7.299715e+00 5.466365e-01 (6 -> 7) < Excitation energies: 2 2.836521e-01 7.718629e+00 -6.689506e-01 (6 -> 7) < Excitation energies: 3 2.888932e-01 7.861246e+00 7.503295e-01 (5 -> 8) < Excitation energies: 4 2.911619e-01 7.922982e+00 6.525064e-01 (6 -> 10) < Excitation energies: 5 2.966696e-01 8.072855e+00 4.717193e-01 (5 -> 10) < Excitation energies: 6 3.007887e-01 8.184941e+00 5.738652e-01 (5 -> 13) < Excitation energies: 7 3.214774e-01 8.747915e+00 5.290206e-01 (5 -> 7) < Excitation energies: 8 3.243357e-01 8.825693e+00 6.924399e-01 (4 -> 8) < Excitation energies: 9 3.345790e-01 9.104431e+00 8.081229e-01 (6 -> 11) < Excitation energies: 10 3.393267e-01 9.233624e+00 6.223683e-01 (5 -> 11) < Excitation energies: 11 3.397297e-01 9.244590e+00 -6.394752e-01 (5 -> 11) < Excitation energies: 12 3.462514e-01 9.422055e+00 5.252341e-01 (6 -> 8) < Excitation energies: 13 3.484459e-01 9.481770e+00 6.584595e-01 (5 -> 12) < Excitation energies: 14 3.587767e-01 9.762890e+00 6.962489e-01 (6 -> 13) < Excitation energies: 15 3.624443e-01 9.862691e+00 6.667397e-01 (6 -> 12) < Excitation energies: 16 3.849158e-01 1.047418e+01 7.628377e-01 (4 -> 7) < Excitation energies: 17 3.935158e-01 1.070819e+01 7.976166e-01 (4 -> 9) < Excitation energies: 18 3.968443e-01 1.079877e+01 7.216995e-01 (4 -> 10) < Excitation energies: 19 4.034559e-01 1.097868e+01 8.424792e-01 (4 -> 12) < Excitation energies: 20 4.044685e-01 1.100624e+01 9.411005e-01 (4 -> 13) < Excitation energies: 21 4.116119e-01 1.120062e+01 7.923629e-01 (4 -> 11) < Excitation energies: 22 4.342523e-01 1.181670e+01 6.792588e-01 (3 -> 8) < Excitation energies: 23 4.382658e-01 1.192592e+01 6.698582e-01 (2 -> 8) < Excitation energies: 24 4.611226e-01 1.254788e+01 7.048380e-01 (3 -> 7) < Excitation energies: 25 4.662086e-01 1.268628e+01 7.487042e-01 (2 -> 7) < Excitation energies: 26 4.708649e-01 1.281299e+01 -5.934308e-01 (3 -> 10) < Excitation energies: 27 4.725016e-01 1.285753e+01 6.270595e-01 (3 -> 9) < Excitation energies: 28 4.745578e-01 1.291348e+01 -7.294827e-01 (2 -> 9) < Excitation energies: 29 4.804971e-01 1.307510e+01 6.801705e-01 (2 -> 10) < Excitation energies: 30 4.870335e-01 1.325296e+01 6.722478e-01 (3 -> 12) < Excitation energies: 31 4.892371e-01 1.331292e+01 8.004746e-01 (3 -> 11) < Excitation energies: 32 4.917516e-01 1.338135e+01 8.085856e-01 (2 -> 11) < Excitation energies: 33 4.960111e-01 1.349726e+01 -8.099345e-01 (2 -> 12) < Excitation energies: 34 5.021549e-01 1.366444e+01 7.571704e-01 (3 -> 13) < Excitation energies: 35 5.047378e-01 1.373472e+01 -6.381966e-01 (2 -> 13) < Excitation energies: 36 7.066881e-01 1.923012e+01 -7.602206e-01 (1 -> 7) < Excitation energies: 37 7.108158e-01 1.934244e+01 7.763983e-01 (1 -> 8) < Excitation energies: 38 7.149346e-01 1.945451e+01 8.265624e-01 (1 -> 9) < Excitation energies: 39 7.241416e-01 1.970505e+01 8.183867e-01 (1 -> 10) < Excitation energies: 40 7.423567e-01 2.020071e+01 8.129672e-01 (1 -> 12) < Excitation energies: 41 7.450063e-01 2.027282e+01 -7.517583e-01 (1 -> 11) < Excitation energies: 42 7.455333e-01 2.028716e+01 9.204157e-01 (1 -> 13) < Excitation energies: 43 1.106287e+00 3.010383e+01 6.950328e-01 (0 -> 8) < Excitation energies: 44 1.145528e+00 3.117165e+01 8.269875e-01 (0 -> 7) < Excitation energies: 45 1.151699e+00 3.133958e+01 8.052151e-01 (0 -> 9) < Excitation energies: 46 1.158882e+00 3.153503e+01 7.858012e-01 (0 -> 10) < Excitation energies: 47 1.169771e+00 3.183134e+01 8.328969e-01 (0 -> 11) < Excitation energies: 48 1.175547e+00 3.198852e+01 9.705935e-01 (0 -> 12) < Excitation energies: 49 1.180059e+00 3.211130e+01 9.823496e-01 (0 -> 13) > Excitation energies: 1 -5.048537e-02 -1.373788e+00 8.028431e-04 (6 -> 7) > Excitation energies: 2 -3.335566e-02 -9.076609e-01 8.561176e-02 (6 -> 7) > Excitation energies: 3 -2.010670e-02 -5.471355e-01 2.484573e-02 (6 -> 9) > Excitation energies: 4 2.189223e-02 5.957226e-01 9.724005e-01 (6 -> 7) > Excitation energies: 5 4.267944e-02 1.161376e+00 9.646236e-01 (6 -> 8) > Excitation energies: 6 4.570519e-02 1.243711e+00 9.644411e-01 (6 -> 9) > Excitation energies: 7 7.925386e-02 2.156625e+00 7.005630e-02 (6 -> 7) > Excitation energies: 8 8.173840e-02 2.224233e+00 6.180833e-02 (6 -> 7) > Excitation energies: 9 1.475373e-01 4.014726e+00 8.199553e-02 (6 -> 11) > Excitation energies: 10 1.860897e-01 5.063798e+00 5.505211e-02 (6 -> 8) > Excitation energies: 11 1.881126e-01 5.118844e+00 5.326817e-02 (6 -> 9) > Excitation energies: 12 2.031223e-01 5.527283e+00 1.959099e-01 (6 -> 10) > Excitation energies: 13 2.566897e-01 6.984939e+00 9.213504e-01 (5 -> 11) > Excitation energies: 14 2.742889e-01 7.463841e+00 3.365251e-02 (5 -> 11) > Excitation energies: 15 2.758363e-01 7.505948e+00 1.280490e-01 (5 -> 11) > Excitation energies: 16 2.991374e-01 8.140009e+00 -2.368933e-01 (5 -> 13) > Excitation energies: 17 2.996659e-01 8.154389e+00 1.264076e-01 (5 -> 12) > Excitation energies: 18 3.000356e-01 8.164450e+00 5.715397e-01 (5 -> 13) > Excitation energies: 19 3.007550e-01 8.184025e+00 3.117402e-01 (5 -> 12) > Excitation energies: 20 3.012703e-01 8.198048e+00 1.076430e-01 (5 -> 12) > Excitation energies: 21 3.020101e-01 8.218178e+00 8.117811e-01 (5 -> 12) > Excitation energies: 22 3.402894e-01 9.259819e+00 5.278084e-01 (6 -> 11) > Excitation energies: 23 3.439433e-01 9.359249e+00 9.005644e-01 (6 -> 12) > Excitation energies: 24 3.663290e-01 9.968400e+00 1.440360e-01 (6 -> 13) > Excitation energies: 25 3.668130e-01 9.981570e+00 8.298888e-01 (6 -> 13) > Excitation energies: 26 4.107952e-01 1.117840e+01 5.692893e-01 (6 -> 11) > Excitation energies: 27 4.872158e-01 1.325792e+01 2.656765e-01 (4 -> 11) > Excitation energies: 28 5.330950e-01 1.450637e+01 1.659211e-01 (4 -> 12) > Excitation energies: 29 5.438177e-01 1.479815e+01 1.210674e-01 (4 -> 11) > Excitation energies: 30 5.482461e-01 1.491866e+01 7.098440e-02 (4 -> 12) > Excitation energies: 31 5.569623e-01 1.515584e+01 9.175049e-01 (4 -> 11) > Excitation energies: 32 5.875156e-01 1.598724e+01 9.064966e-01 (4 -> 12) > Excitation energies: 33 6.056709e-01 1.648128e+01 9.186177e-01 (4 -> 13) > Excitation energies: 34 6.991308e-01 1.902447e+01 9.951398e-01 (2 -> 11) > Excitation energies: 35 7.034598e-01 1.914227e+01 9.918955e-01 (3 -> 11) > Excitation energies: 36 7.601424e-01 2.068469e+01 9.956996e-01 (2 -> 12) > Excitation energies: 37 7.625515e-01 2.075025e+01 9.925476e-01 (3 -> 12) > Excitation energies: 38 7.778525e-01 2.116661e+01 9.966701e-01 (2 -> 13) > Excitation energies: 39 7.824765e-01 2.129244e+01 9.929030e-01 (3 -> 13) > Excitation energies: 40 8.674338e-01 2.360426e+01 9.356116e-01 (1 -> 11) > Excitation energies: 41 8.943073e-01 2.433554e+01 9.406446e-01 (1 -> 12) > Excitation energies: 42 9.144804e-01 2.488448e+01 9.216807e-01 (1 -> 13) > Excitation energies: 43 9.714842e-01 2.643564e+01 9.705394e-01 (0 -> 7) > Excitation energies: 44 1.003293e+00 2.730122e+01 9.905532e-01 (0 -> 8) > Excitation energies: 45 1.005193e+00 2.735291e+01 9.900198e-01 (0 -> 9) > Excitation energies: 46 1.044141e+00 2.841276e+01 9.848828e-01 (0 -> 10) > Excitation energies: 47 1.379063e+00 3.752651e+01 9.848816e-01 (0 -> 11) > Excitation energies: 48 1.427388e+00 3.884152e+01 9.781969e-01 (0 -> 12) > Excitation energies: 49 1.446617e+00 3.936477e+01 9.769355e-01 (0 -> 13) < Total dipole moment: 0 -1.356222e-01 -2.744402e-02 -1.122400e-02 1.388255e-01 -3.447172e-01 -6.975576e-02 -2.852858e-02 3.528593e-01 < Total dipole moment: 1 -1.536498e-01 -5.762309e-02 -2.498727e-02 1.659911e-01 -3.905388e-01 -1.464633e-01 -6.351132e-02 4.219073e-01 < Total dipole moment: 2 -1.852971e-01 -4.919021e-02 -4.655041e-02 1.972857e-01 -4.709784e-01 -1.250291e-01 -1.183194e-01 5.014503e-01 < Total dipole moment: 3 -2.583241e-01 -3.956624e-02 2.515627e-02 2.625446e-01 -6.565945e-01 -1.005674e-01 6.394089e-02 6.673219e-01 < Total dipole moment: 4 8.626336e-02 1.012779e-01 -2.460274e-03 1.330588e-01 2.192596e-01 2.574228e-01 -6.253395e-03 3.382017e-01 < Total dipole moment: 5 8.993385e-03 6.930416e-02 1.913538e-03 6.991143e-02 2.285891e-02 1.761536e-01 4.863730e-03 1.776972e-01 < Total dipole moment: 6 -8.792525e-02 1.374093e-02 -2.249992e-03 8.902092e-02 -2.234837e-01 3.492597e-02 -5.718911e-03 2.262687e-01 < Total dipole moment: 7 -1.456796e-01 -3.951196e-02 -9.518806e-03 1.512427e-01 -3.702807e-01 -1.004294e-01 -2.419440e-02 3.844206e-01 < Total dipole moment: 8 -2.654291e-01 -6.589304e-02 -2.655940e-02 2.747724e-01 -6.746535e-01 -1.674834e-01 -6.750727e-02 6.984020e-01 < Total dipole moment: 9 -4.233741e-02 1.731648e-02 4.472067e-02 6.397073e-02 -1.076110e-01 4.401410e-02 1.136686e-01 1.625974e-01 < Total dipole moment: 10 -1.541766e-01 -4.180516e-02 -5.064652e-03 1.598241e-01 -3.918780e-01 -1.062581e-01 -1.287306e-02 4.062325e-01 < Total dipole moment: 11 -1.998169e-01 -4.812652e-02 -2.637206e-02 2.072159e-01 -5.078840e-01 -1.223254e-01 -6.703110e-02 5.266904e-01 < Total dipole moment: 12 -5.494131e-02 1.480432e-02 4.345364e-02 7.159563e-02 -1.396469e-01 3.762884e-02 1.104481e-01 1.819780e-01 < Total dipole moment: 13 -1.073178e-02 1.278795e-03 -1.161351e-02 1.586442e-02 -2.727746e-02 3.250372e-03 -2.951860e-02 4.032335e-02 < Total dipole moment: 14 2.111172e-02 7.180523e-02 -2.709577e-03 7.489351e-02 5.366064e-02 1.825107e-01 -6.887058e-03 1.903603e-01 < Total dipole moment: 15 8.701822e-02 4.161939e-02 -2.024518e-02 9.856070e-02 2.211783e-01 1.057860e-01 -5.145813e-02 2.505164e-01 < Total dipole moment: 16 -3.444080e-01 -1.067485e-01 -1.272324e-01 3.823614e-01 -8.753981e-01 -2.713278e-01 -3.233926e-01 9.718659e-01 < Total dipole moment: 17 -9.770481e-02 -1.740423e-01 7.419785e-02 2.129373e-01 -2.483409e-01 -4.423715e-01 1.885922e-01 5.412326e-01 < Total dipole moment: 18 3.394812e-02 7.262410e-02 -2.054734e-02 8.275825e-02 8.628752e-02 1.845921e-01 -5.222614e-02 2.103505e-01 < Total dipole moment: 19 3.960382e-02 -1.074312e-02 -6.378020e-02 7.584056e-02 1.006629e-01 -2.730628e-02 -1.621131e-01 1.927675e-01 < Total dipole moment: 20 -1.364916e-01 -1.401457e-02 -3.987939e-02 1.428871e-01 -3.469271e-01 -3.562149e-02 -1.013633e-01 3.631829e-01 < Total dipole moment: 21 -1.396574e-01 -3.293207e-02 -9.154902e-03 1.437794e-01 -3.549737e-01 -8.370498e-02 -2.326944e-02 3.654508e-01 < Total dipole moment: 22 -4.742606e-01 -8.080782e-02 1.137407e-02 4.812301e-01 -1.205450e+00 -2.053930e-01 2.891001e-02 1.223165e+00 < Total dipole moment: 23 -1.988695e-01 -2.808582e-02 -3.196403e-03 2.008684e-01 -5.054759e-01 -7.138706e-02 -8.124449e-03 5.105566e-01 < Total dipole moment: 24 -4.695214e-01 -1.036322e-01 -9.347534e-02 4.898241e-01 -1.193405e+00 -2.634069e-01 -2.375907e-01 1.245009e+00 < Total dipole moment: 25 -3.085421e-01 -6.338769e-02 -1.332396e-01 3.420073e-01 -7.842359e-01 -1.611155e-01 -3.386612e-01 8.692960e-01 < Total dipole moment: 26 -2.144238e-01 -4.578557e-02 2.848389e-02 2.211001e-01 -5.450112e-01 -1.163753e-01 7.239884e-02 5.619804e-01 < Total dipole moment: 27 -2.634992e-01 -1.170257e-01 3.739419e-02 2.907321e-01 -6.697483e-01 -2.974497e-01 9.504658e-02 7.389675e-01 < Total dipole moment: 28 -9.502567e-02 -1.085033e-01 5.592037e-02 1.546930e-01 -2.415312e-01 -2.757879e-01 1.421354e-01 3.931905e-01 < Total dipole moment: 29 -2.679384e-02 7.313310e-02 -3.528335e-04 7.788764e-02 -6.810316e-02 1.858858e-01 -8.968135e-04 1.979707e-01 < Total dipole moment: 30 -1.102875e-01 -7.320250e-03 -2.914199e-02 1.143074e-01 -2.803230e-01 -1.860622e-02 -7.407157e-02 2.905405e-01 < Total dipole moment: 31 -3.819237e-01 -6.751205e-02 3.528283e-02 3.894463e-01 -9.707534e-01 -1.715986e-01 8.968002e-02 9.898741e-01 < Total dipole moment: 32 -1.176386e-01 -6.055950e-03 1.331620e-02 1.185447e-01 -2.990075e-01 -1.539269e-02 3.384640e-02 3.013105e-01 < Total dipole moment: 33 3.792848e-03 -8.080130e-04 -4.583872e-02 4.600247e-02 9.640460e-03 -2.053765e-03 -1.165104e-01 1.169266e-01 < Total dipole moment: 34 -2.268315e-01 -1.316763e-03 -2.599901e-02 2.283204e-01 -5.765482e-01 -3.346879e-03 -6.608291e-02 5.803326e-01 < Total dipole moment: 35 -1.126991e-01 -2.184234e-03 -3.809568e-02 1.189838e-01 -2.864527e-01 -5.551771e-03 -9.682957e-02 3.024268e-01 < Total dipole moment: 36 -3.168777e-01 -1.019421e-01 -9.564567e-02 3.463405e-01 -8.054229e-01 -2.591111e-01 -2.431071e-01 8.803100e-01 < Total dipole moment: 37 -2.719661e-01 -6.684521e-02 -2.416476e-02 2.811010e-01 -6.912690e-01 -1.699036e-01 -6.142071e-02 7.144876e-01 < Total dipole moment: 38 -1.488626e-02 -1.561219e-01 1.138751e-01 1.938122e-01 -3.783712e-02 -3.968223e-01 2.894416e-01 4.926216e-01 < Total dipole moment: 39 7.937343e-02 9.580818e-02 2.030343e-02 1.260618e-01 2.017472e-01 2.435202e-01 5.160619e-02 3.204172e-01 < Total dipole moment: 40 6.547812e-02 -1.561702e-02 -2.078832e-02 7.045162e-02 1.664288e-01 -3.969452e-02 -5.283864e-02 1.790702e-01 < Total dipole moment: 41 -3.184806e-02 -2.412912e-02 6.856498e-03 4.054041e-02 -8.094972e-02 -6.133011e-02 1.742748e-02 1.030435e-01 < Total dipole moment: 42 -8.102994e-02 5.588487e-03 -8.863050e-03 8.170457e-02 -2.059576e-01 1.420452e-02 -2.252763e-02 2.076723e-01 < Total dipole moment: 43 -4.056375e-01 -7.320495e-02 1.096378e-03 4.121917e-01 -1.031028e+00 -1.860685e-01 2.786715e-03 1.047687e+00 < Total dipole moment: 44 -5.541889e-01 -1.365099e-01 -1.579609e-01 5.922094e-01 -1.408608e+00 -3.469736e-01 -4.014966e-01 1.505246e+00 < Total dipole moment: 45 -2.048781e-01 -1.517595e-01 8.226217e-02 2.679050e-01 -5.207483e-01 -3.857343e-01 2.090896e-01 6.809466e-01 < Total dipole moment: 46 -1.523513e-01 3.975914e-02 -4.064447e-03 1.575063e-01 -3.872384e-01 1.010577e-01 -1.033080e-02 4.003411e-01 < Total dipole moment: 47 -3.525184e-01 -6.053934e-02 5.635270e-03 3.577233e-01 -8.960125e-01 -1.538757e-01 1.432343e-02 9.092421e-01 < Total dipole moment: 48 -7.045941e-02 -3.834102e-02 -7.017768e-02 1.065808e-01 -1.790900e-01 -9.745317e-02 -1.783739e-01 2.709015e-01 < Total dipole moment: 49 -2.868950e-01 -1.729319e-02 -3.985683e-02 2.901661e-01 -7.292145e-01 -4.395492e-02 -1.013060e-01 7.375288e-01 > Total dipole moment: 0 6.735856e+00 -1.812527e-01 -3.278114e-02 6.738374e+00 1.712084e+01 -4.606985e-01 -8.332137e-02 1.712724e+01 > Total dipole moment: 1 6.735857e+00 -1.812527e-01 -3.278114e-02 6.738375e+00 1.712084e+01 -4.606985e-01 -8.332136e-02 1.712724e+01 > Total dipole moment: 2 6.744596e+00 -1.814605e-01 -3.275016e-02 6.747116e+00 1.714306e+01 -4.612267e-01 -8.324262e-02 1.714946e+01 > Total dipole moment: 3 6.737468e+00 -1.813017e-01 -3.277777e-02 6.739986e+00 1.712494e+01 -4.608231e-01 -8.331280e-02 1.713134e+01 > Total dipole moment: 4 7.861434e+00 -2.081250e-01 -2.884086e-02 7.864241e+00 1.998178e+01 -5.290010e-01 -7.330617e-02 1.998891e+01 > Total dipole moment: 5 7.896689e+00 -2.232337e-01 -3.099201e-02 7.899905e+00 2.007139e+01 -5.674036e-01 -7.877386e-02 2.007956e+01 > Total dipole moment: 6 7.886755e+00 -2.216049e-01 -3.178638e-02 7.889932e+00 2.004614e+01 -5.632636e-01 -8.079294e-02 2.005421e+01 > Total dipole moment: 7 6.742730e+00 -1.816228e-01 -3.283124e-02 6.745255e+00 1.713831e+01 -4.616391e-01 -8.344870e-02 1.714473e+01 > Total dipole moment: 8 6.746419e+00 -1.816145e-01 -3.281862e-02 6.748943e+00 1.714769e+01 -4.616182e-01 -8.341662e-02 1.715411e+01 > Total dipole moment: 9 6.732071e+00 -1.841501e-01 -3.371956e-02 6.734674e+00 1.711122e+01 -4.680629e-01 -8.570659e-02 1.711784e+01 > Total dipole moment: 10 6.739637e+00 -1.813848e-01 -3.277622e-02 6.742157e+00 1.713045e+01 -4.610343e-01 -8.330885e-02 1.713686e+01 > Total dipole moment: 11 6.739279e+00 -1.813339e-01 -3.277855e-02 6.741798e+00 1.712954e+01 -4.609049e-01 -8.331478e-02 1.713594e+01 > Total dipole moment: 12 6.696432e+00 -1.913055e-01 -3.626091e-02 6.699262e+00 1.702064e+01 -4.862502e-01 -9.216607e-02 1.702783e+01 > Total dipole moment: 13 6.629567e+00 -5.865639e-01 -1.526236e-01 6.657215e+00 1.685068e+01 -1.490897e+00 -3.879306e-01 1.692096e+01 > Total dipole moment: 14 6.735873e+00 -1.818965e-01 -3.293468e-02 6.738409e+00 1.712089e+01 -4.623350e-01 -8.371162e-02 1.712733e+01 > Total dipole moment: 15 6.737405e+00 -1.869804e-01 -3.504892e-02 6.740091e+00 1.712478e+01 -4.752569e-01 -8.908548e-02 1.713161e+01 > Total dipole moment: 16 6.735199e+00 -1.487489e-01 -3.389674e-02 6.736927e+00 1.711917e+01 -3.780820e-01 -8.615693e-02 1.712356e+01 > Total dipole moment: 17 6.739721e+00 -1.901258e-01 -3.192064e-02 6.742478e+00 1.713067e+01 -4.832516e-01 -8.113419e-02 1.713767e+01 > Total dipole moment: 18 6.609020e+00 5.064071e-02 -6.223783e-02 6.609507e+00 1.679846e+01 1.287159e-01 -1.581928e-01 1.679969e+01 > Total dipole moment: 19 6.761241e+00 -2.347177e-01 -2.727261e-02 6.765369e+00 1.718537e+01 -5.965929e-01 -6.932006e-02 1.719586e+01 > Total dipole moment: 20 6.733537e+00 -1.884787e-01 -3.325682e-02 6.736257e+00 1.711495e+01 -4.790652e-01 -8.453042e-02 1.712186e+01 > Total dipole moment: 21 6.841433e+00 -5.021285e-01 -9.807590e-04 6.859836e+00 1.738919e+01 -1.276284e+00 -2.492841e-03 1.743597e+01 > Total dipole moment: 22 6.571453e+00 -2.012883e-01 -6.975290e-02 6.574905e+00 1.670297e+01 -5.116238e-01 -1.772942e-01 1.671175e+01 > Total dipole moment: 23 6.550915e+00 -6.633894e-01 1.900853e-02 6.584446e+00 1.665077e+01 -1.686168e+00 4.831486e-02 1.673600e+01 > Total dipole moment: 24 6.723463e+00 -1.551314e-01 -3.307003e-02 6.725334e+00 1.708934e+01 -3.943048e-01 -8.405566e-02 1.709410e+01 > Total dipole moment: 25 6.426222e+00 7.131794e-01 -2.055790e-02 6.465708e+00 1.633383e+01 1.812722e+00 -5.225298e-02 1.643419e+01 > Total dipole moment: 26 6.552127e+00 -2.206742e-01 -7.976711e-02 6.556327e+00 1.665385e+01 -5.608981e-01 -2.027478e-01 1.666452e+01 > Total dipole moment: 27 6.651535e+00 -2.206958e-01 -4.626065e-02 6.655356e+00 1.690652e+01 -5.609528e-01 -1.175829e-01 1.691623e+01 > Total dipole moment: 28 6.678267e+00 -2.074208e-01 -3.269613e-02 6.681567e+00 1.697446e+01 -5.272112e-01 -8.310529e-02 1.698285e+01 > Total dipole moment: 29 6.719620e+00 -1.884605e-01 -3.497300e-02 6.722353e+00 1.707957e+01 -4.790189e-01 -8.889253e-02 1.708652e+01 > Total dipole moment: 30 6.728588e+00 -1.852066e-01 -3.267229e-02 6.731216e+00 1.710237e+01 -4.707483e-01 -8.304469e-02 1.710905e+01 > Total dipole moment: 31 5.759968e+00 -5.646460e-01 -1.554218e-01 5.789664e+00 1.464038e+01 -1.435187e+00 -3.950428e-01 1.471586e+01 > Total dipole moment: 32 6.111552e+00 -6.270883e-01 1.596865e-02 6.143660e+00 1.553402e+01 -1.593900e+00 4.058827e-02 1.561563e+01 > Total dipole moment: 33 5.930060e+00 7.583411e-01 -2.162728e-02 5.978391e+00 1.507271e+01 1.927511e+00 -5.497107e-02 1.519556e+01 > Total dipole moment: 34 5.377066e+00 -6.620954e-01 -1.699053e-01 5.420339e+00 1.366714e+01 -1.682879e+00 -4.318564e-01 1.377713e+01 > Total dipole moment: 35 5.378819e+00 -6.578120e-01 -1.747606e-01 5.421712e+00 1.367160e+01 -1.671992e+00 -4.441972e-01 1.378062e+01 > Total dipole moment: 36 5.793420e+00 -6.699918e-01 2.908188e-02 5.832105e+00 1.472541e+01 -1.702950e+00 7.391877e-02 1.482373e+01 > Total dipole moment: 37 5.796765e+00 -6.679550e-01 2.485177e-02 5.835175e+00 1.473391e+01 -1.697773e+00 6.316691e-02 1.483154e+01 > Total dipole moment: 38 5.634377e+00 8.501193e-01 -1.006569e-02 5.698158e+00 1.432116e+01 2.160788e+00 -2.558444e-02 1.448328e+01 > Total dipole moment: 39 5.637362e+00 8.554540e-01 -1.465171e-02 5.701917e+00 1.432875e+01 2.174348e+00 -3.724093e-02 1.449283e+01 > Total dipole moment: 40 6.075126e+00 -6.110106e-01 -1.600533e-01 6.107872e+00 1.544143e+01 -1.553034e+00 -4.068149e-01 1.552467e+01 > Total dipole moment: 41 6.407203e+00 -6.570176e-01 2.203494e-02 6.440839e+00 1.628549e+01 -1.669972e+00 5.600724e-02 1.637098e+01 > Total dipole moment: 42 6.263761e+00 7.400052e-01 -2.005918e-02 6.307354e+00 1.592090e+01 1.880906e+00 -5.098535e-02 1.603170e+01 > Total dipole moment: 43 7.436738e+00 -1.884914e-01 -3.333227e-02 7.439201e+00 1.890231e+01 -4.790974e-01 -8.472220e-02 1.890857e+01 > Total dipole moment: 44 7.469712e+00 -1.961639e-01 -3.079229e-02 7.472351e+00 1.898612e+01 -4.985991e-01 -7.826620e-02 1.899283e+01 > Total dipole moment: 45 7.469271e+00 -1.943159e-01 -3.162133e-02 7.471865e+00 1.898500e+01 -4.939017e-01 -8.037343e-02 1.899159e+01 > Total dipole moment: 46 5.334769e+00 -3.474087e-01 -1.266434e-01 5.347569e+00 1.355963e+01 -8.830249e-01 -3.218956e-01 1.359217e+01 > Total dipole moment: 47 5.727034e+00 -6.683875e-01 -1.738396e-01 5.768525e+00 1.455667e+01 -1.698872e+00 -4.418564e-01 1.466213e+01 > Total dipole moment: 48 6.142773e+00 -6.809322e-01 2.528273e-02 6.180450e+00 1.561337e+01 -1.730757e+00 6.426230e-02 1.570914e+01 > Total dipole moment: 49 5.985600e+00 8.390196e-01 -1.456636e-02 6.044135e+00 1.521388e+01 2.132576e+00 -3.702400e-02 1.536266e+01 < Electronic dipole moment: 0 -8.250217e-02 7.554803e-02 -1.892721e-02 1.134564e-01 -2.096996e-01 1.920240e-01 -4.810818e-02 2.883774e-01 < Electronic dipole moment: 1 -1.005298e-01 4.536896e-02 -3.269048e-02 1.150358e-01 -2.555212e-01 1.153164e-01 -8.309093e-02 2.923920e-01 < Electronic dipole moment: 2 -1.321771e-01 5.380184e-02 -5.425362e-02 1.526725e-01 -3.359608e-01 1.367507e-01 -1.378990e-01 3.880548e-01 < Electronic dipole moment: 3 -2.052041e-01 6.342581e-02 1.745307e-02 2.154905e-01 -5.215769e-01 1.612124e-01 4.436128e-02 5.477224e-01 < Electronic dipole moment: 4 1.393833e-01 2.042700e-01 -1.016348e-02 2.475020e-01 3.542772e-01 5.192026e-01 -2.583300e-02 6.290874e-01 < Electronic dipole moment: 5 6.211338e-02 1.722962e-01 -5.789669e-03 1.832418e-01 1.578765e-01 4.379334e-01 -1.471587e-02 4.657544e-01 < Electronic dipole moment: 6 -3.480526e-02 1.167330e-01 -9.953199e-03 1.222173e-01 -8.846615e-02 2.967057e-01 -2.529851e-02 3.106454e-01 < Electronic dipole moment: 7 -9.255961e-02 6.348009e-02 -1.722201e-02 1.135500e-01 -2.352631e-01 1.613503e-01 -4.377400e-02 2.886153e-01 < Electronic dipole moment: 8 -2.123091e-01 3.709901e-02 -3.426261e-02 2.182325e-01 -5.396359e-01 9.429630e-02 -8.708688e-02 5.546917e-01 < Electronic dipole moment: 9 1.078258e-02 1.203085e-01 3.701746e-02 1.263357e-01 2.740660e-02 3.057938e-01 9.408902e-02 3.211133e-01 < Electronic dipole moment: 10 -1.010566e-01 6.118689e-02 -1.276786e-02 1.188247e-01 -2.568604e-01 1.555216e-01 -3.245267e-02 3.020222e-01 < Electronic dipole moment: 11 -1.466969e-01 5.486553e-02 -3.407527e-02 1.602851e-01 -3.728664e-01 1.394543e-01 -8.661071e-02 4.074043e-01 < Electronic dipole moment: 12 -1.821323e-03 1.177964e-01 3.575043e-02 1.231154e-01 -4.629341e-03 2.994086e-01 9.086854e-02 3.129281e-01 < Electronic dipole moment: 13 4.238821e-02 1.042708e-01 -1.931671e-02 1.142029e-01 1.077401e-01 2.650301e-01 -4.909820e-02 2.902749e-01 < Electronic dipole moment: 14 7.423171e-02 1.747973e-01 -1.041278e-02 1.901916e-01 1.886782e-01 4.442905e-01 -2.646666e-02 4.834190e-01 < Electronic dipole moment: 15 1.401382e-01 1.446114e-01 -2.794839e-02 2.033035e-01 3.561959e-01 3.675657e-01 -7.103774e-02 5.167460e-01 < Electronic dipole moment: 16 -2.912880e-01 -3.756499e-03 -1.349356e-01 3.210459e-01 -7.403805e-01 -9.548071e-03 -3.429722e-01 8.160174e-01 < Electronic dipole moment: 17 -4.458482e-02 -7.105025e-02 6.649465e-02 1.070396e-01 -1.133233e-01 -1.805918e-01 1.690126e-01 2.720677e-01 < Electronic dipole moment: 18 8.706811e-02 1.756161e-01 -2.825055e-02 1.980404e-01 2.213051e-01 4.463718e-01 -7.180574e-02 5.033685e-01 < Electronic dipole moment: 19 9.272381e-02 9.224893e-02 -7.148340e-02 1.490552e-01 2.356805e-01 2.344735e-01 -1.816927e-01 3.788606e-01 < Electronic dipole moment: 20 -8.337160e-02 8.897748e-02 -4.758260e-02 1.308890e-01 -2.119095e-01 2.261582e-01 -1.209429e-01 3.326866e-01 < Electronic dipole moment: 21 -8.653738e-02 7.005998e-02 -1.685811e-02 1.126113e-01 -2.199561e-01 1.780748e-01 -4.284905e-02 2.862296e-01 < Electronic dipole moment: 22 -4.211406e-01 2.218423e-02 3.670865e-03 4.217405e-01 -1.070433e+00 5.638670e-02 9.330411e-03 1.071958e+00 < Electronic dipole moment: 23 -1.457495e-01 7.490623e-02 -1.089961e-02 1.642335e-01 -3.704583e-01 1.903927e-01 -2.770405e-02 4.174401e-01 < Electronic dipole moment: 24 -4.164014e-01 -6.401778e-04 -1.011786e-01 4.285180e-01 -1.058387e+00 -1.627170e-03 -2.571703e-01 1.089184e+00 < Electronic dipole moment: 25 -2.554221e-01 3.960436e-02 -1.409428e-01 2.944042e-01 -6.492183e-01 1.006643e-01 -3.582408e-01 7.483009e-01 < Electronic dipole moment: 26 -1.613039e-01 5.720648e-02 2.078068e-02 1.724046e-01 -4.099936e-01 1.454044e-01 5.281924e-02 4.382089e-01 < Electronic dipole moment: 27 -2.103792e-01 -1.403364e-02 2.969099e-02 2.129270e-01 -5.347307e-01 -3.566996e-02 7.546697e-02 5.412066e-01 < Electronic dipole moment: 28 -4.190568e-02 -5.511248e-03 4.821716e-02 6.411985e-02 -1.065136e-01 -1.400820e-02 1.225558e-01 1.629764e-01 < Electronic dipole moment: 29 2.632615e-02 1.761252e-01 -8.056041e-03 1.782639e-01 6.691442e-02 4.476656e-01 -2.047642e-02 4.531019e-01 < Electronic dipole moment: 30 -5.716753e-02 9.567180e-02 -3.684520e-02 1.173831e-01 -1.453054e-01 2.431735e-01 -9.365118e-02 2.983581e-01 < Electronic dipole moment: 31 -3.288037e-01 3.548000e-02 2.757962e-02 3.318604e-01 -8.357358e-01 9.018117e-02 7.010042e-02 8.435052e-01 < Electronic dipole moment: 32 -6.451860e-02 9.693610e-02 5.612988e-03 1.165794e-01 -1.639900e-01 2.463870e-01 1.426680e-02 2.963154e-01 < Electronic dipole moment: 33 5.691284e-02 1.021840e-01 -5.354193e-02 1.286366e-01 1.446580e-01 2.597260e-01 -1.360900e-01 3.269618e-01 < Electronic dipole moment: 34 -1.737115e-01 1.016753e-01 -3.370222e-02 2.040818e-01 -4.415306e-01 2.584329e-01 -8.566251e-02 5.187243e-01 < Electronic dipole moment: 35 -5.957916e-02 1.008078e-01 -4.579888e-02 1.257356e-01 -1.514351e-01 2.562280e-01 -1.164092e-01 3.195880e-01 < Electronic dipole moment: 36 -2.637577e-01 1.049935e-03 -1.033489e-01 2.832847e-01 -6.704053e-01 2.668670e-03 -2.626867e-01 7.200380e-01 < Electronic dipole moment: 37 -2.188461e-01 3.614685e-02 -3.186797e-02 2.240888e-01 -5.562514e-01 9.187613e-02 -8.100031e-02 5.695770e-01 < Electronic dipole moment: 38 3.823373e-02 -5.312982e-02 1.061719e-01 1.247279e-01 9.718046e-02 -1.350426e-01 2.698620e-01 3.170269e-01 < Electronic dipole moment: 39 1.324934e-01 1.988002e-01 1.260023e-02 2.392380e-01 3.367647e-01 5.052999e-01 3.202659e-02 6.080824e-01 < Electronic dipole moment: 40 1.185981e-01 8.737503e-02 -2.849152e-02 1.500389e-01 3.014464e-01 2.220852e-01 -7.241824e-02 3.813610e-01 < Electronic dipole moment: 41 2.127193e-02 7.886293e-02 -8.467090e-04 8.168583e-02 5.406786e-02 2.004496e-01 -2.152120e-03 2.076247e-01 < Electronic dipole moment: 42 -2.790995e-02 1.085805e-01 -1.656626e-02 1.133276e-01 -7.094003e-02 2.759843e-01 -4.210723e-02 2.880500e-01 < Electronic dipole moment: 43 -3.525175e-01 2.978710e-02 -6.606829e-03 3.538355e-01 -8.960104e-01 7.571128e-02 -1.679289e-02 8.993602e-01 < Electronic dipole moment: 44 -5.010689e-01 -3.351785e-02 -1.656641e-01 5.288082e-01 -1.273590e+00 -8.519390e-02 -4.210762e-01 1.344097e+00 < Electronic dipole moment: 45 -1.517581e-01 -4.876749e-02 7.455896e-02 1.759768e-01 -3.857308e-01 -1.239546e-01 1.895100e-01 4.472885e-01 < Electronic dipole moment: 46 -9.923129e-02 1.427512e-01 -1.176765e-02 1.742505e-01 -2.522208e-01 3.628374e-01 -2.991040e-02 4.429006e-01 < Electronic dipole moment: 47 -2.993984e-01 4.245271e-02 -2.067937e-03 3.024002e-01 -7.609949e-01 1.079040e-01 -5.256172e-03 7.686248e-01 < Electronic dipole moment: 48 -1.733942e-02 6.465103e-02 -7.788089e-02 1.026930e-01 -4.407243e-02 1.643266e-01 -1.979535e-01 2.610195e-01 < Electronic dipole moment: 49 -2.337750e-01 8.569886e-02 -4.756004e-02 2.534897e-01 -5.941970e-01 2.178248e-01 -1.208856e-01 6.443066e-01 > Electronic dipole moment: 0 6.790892e+00 -1.620867e-01 -2.429472e-03 6.792827e+00 1.726073e+01 -4.119833e-01 -6.175103e-03 1.726565e+01 > Electronic dipole moment: 1 6.790893e+00 -1.620867e-01 -2.429469e-03 6.792827e+00 1.726073e+01 -4.119833e-01 -6.175096e-03 1.726565e+01 > Electronic dipole moment: 2 6.799632e+00 -1.622945e-01 -2.398492e-03 6.801569e+00 1.728294e+01 -4.125115e-01 -6.096359e-03 1.728787e+01 > Electronic dipole moment: 3 6.792504e+00 -1.621357e-01 -2.426099e-03 6.794439e+00 1.726483e+01 -4.121079e-01 -6.166531e-03 1.726974e+01 > Electronic dipole moment: 4 7.916469e+00 -1.889589e-01 1.510810e-03 7.918724e+00 2.012166e+01 -4.802858e-01 3.840098e-03 2.012739e+01 > Electronic dipole moment: 5 7.951725e+00 -2.040677e-01 -6.403434e-04 7.954343e+00 2.021127e+01 -5.186884e-01 -1.627591e-03 2.021793e+01 > Electronic dipole moment: 6 7.941791e+00 -2.024389e-01 -1.434713e-03 7.944371e+00 2.018602e+01 -5.145484e-01 -3.646678e-03 2.019258e+01 > Electronic dipole moment: 7 6.797765e+00 -1.624567e-01 -2.479570e-03 6.799707e+00 1.727820e+01 -4.129239e-01 -6.302439e-03 1.728313e+01 > Electronic dipole moment: 8 6.801455e+00 -1.624485e-01 -2.466949e-03 6.803395e+00 1.728758e+01 -4.129030e-01 -6.270360e-03 1.729251e+01 > Electronic dipole moment: 9 6.787107e+00 -1.649840e-01 -3.367889e-03 6.789113e+00 1.725111e+01 -4.193477e-01 -8.560322e-03 1.725621e+01 > Electronic dipole moment: 10 6.794673e+00 -1.622188e-01 -2.424546e-03 6.796609e+00 1.727034e+01 -4.123191e-01 -6.162582e-03 1.727526e+01 > Electronic dipole moment: 11 6.794315e+00 -1.621679e-01 -2.426880e-03 6.796250e+00 1.726943e+01 -4.121897e-01 -6.168515e-03 1.727435e+01 > Electronic dipole moment: 12 6.751468e+00 -1.721395e-01 -5.909243e-03 6.753664e+00 1.716052e+01 -4.375350e-01 -1.501980e-02 1.716611e+01 > Electronic dipole moment: 13 6.684603e+00 -5.673978e-01 -1.222719e-01 6.709755e+00 1.699057e+01 -1.442182e+00 -3.107843e-01 1.705450e+01 > Electronic dipole moment: 14 6.790909e+00 -1.627305e-01 -2.583010e-03 6.792859e+00 1.726077e+01 -4.136198e-01 -6.565357e-03 1.726573e+01 > Electronic dipole moment: 15 6.792441e+00 -1.678144e-01 -4.697247e-03 6.794516e+00 1.726467e+01 -4.265417e-01 -1.193921e-02 1.726994e+01 > Electronic dipole moment: 16 6.790235e+00 -1.295829e-01 -3.545070e-03 6.791472e+00 1.725906e+01 -3.293668e-01 -9.010670e-03 1.726220e+01 > Electronic dipole moment: 17 6.794757e+00 -1.709597e-01 -1.568971e-03 6.796907e+00 1.727055e+01 -4.345364e-01 -3.987926e-03 1.727602e+01 > Electronic dipole moment: 18 6.664055e+00 6.980674e-02 -3.188616e-02 6.664497e+00 1.693834e+01 1.774311e-01 -8.104654e-02 1.693947e+01 > Electronic dipole moment: 19 6.816277e+00 -2.155516e-01 3.079064e-03 6.819685e+00 1.732525e+01 -5.478777e-01 7.826203e-03 1.733391e+01 > Electronic dipole moment: 20 6.788573e+00 -1.693127e-01 -2.905148e-03 6.790685e+00 1.725483e+01 -4.303500e-01 -7.384151e-03 1.726020e+01 > Electronic dipole moment: 21 6.896469e+00 -4.829625e-01 2.937091e-02 6.913422e+00 1.752908e+01 -1.227569e+00 7.465342e-02 1.757217e+01 > Electronic dipole moment: 22 6.626489e+00 -1.821222e-01 -3.940123e-02 6.629108e+00 1.684286e+01 -4.629086e-01 -1.001480e-01 1.684952e+01 > Electronic dipole moment: 23 6.605951e+00 -6.442234e-01 4.936020e-02 6.637473e+00 1.679066e+01 -1.637453e+00 1.254611e-01 1.687078e+01 > Electronic dipole moment: 24 6.778499e+00 -1.359654e-01 -2.718364e-03 6.779863e+00 1.722923e+01 -3.455896e-01 -6.909393e-03 1.723270e+01 > Electronic dipole moment: 25 6.481258e+00 7.323454e-01 9.793769e-03 6.522510e+00 1.647372e+01 1.861437e+00 2.489328e-02 1.657857e+01 > Electronic dipole moment: 26 6.607162e+00 -2.015082e-01 -4.941544e-02 6.610419e+00 1.679374e+01 -5.121829e-01 -1.256015e-01 1.680201e+01 > Electronic dipole moment: 27 6.706570e+00 -2.015298e-01 -1.590898e-02 6.709616e+00 1.704640e+01 -5.122376e-01 -4.043659e-02 1.705415e+01 > Electronic dipole moment: 28 6.733303e+00 -1.882548e-01 -2.344461e-03 6.735934e+00 1.711435e+01 -4.784960e-01 -5.959028e-03 1.712104e+01 > Electronic dipole moment: 29 6.774656e+00 -1.692944e-01 -4.621335e-03 6.776772e+00 1.721946e+01 -4.303037e-01 -1.174626e-02 1.722484e+01 > Electronic dipole moment: 30 6.783624e+00 -1.660406e-01 -2.320619e-03 6.785656e+00 1.724226e+01 -4.220331e-01 -5.898427e-03 1.724742e+01 > Electronic dipole moment: 31 5.815004e+00 -5.454800e-01 -1.250701e-01 5.841871e+00 1.478027e+01 -1.386472e+00 -3.178965e-01 1.484856e+01 > Electronic dipole moment: 32 6.166588e+00 -6.079222e-01 4.632032e-02 6.196654e+00 1.567391e+01 -1.545185e+00 1.177345e-01 1.575033e+01 > Electronic dipole moment: 33 5.985096e+00 7.775072e-01 8.724392e-03 6.035393e+00 1.521260e+01 1.976227e+00 2.217520e-02 1.534044e+01 > Electronic dipole moment: 34 5.432101e+00 -6.429294e-01 -1.395537e-01 5.471797e+00 1.380703e+01 -1.634164e+00 -3.547101e-01 1.390792e+01 > Electronic dipole moment: 35 5.433855e+00 -6.386460e-01 -1.444089e-01 5.473162e+00 1.381149e+01 -1.623276e+00 -3.670510e-01 1.391139e+01 > Electronic dipole moment: 36 5.848456e+00 -6.508258e-01 5.943355e-02 5.884857e+00 1.486529e+01 -1.654234e+00 1.510650e-01 1.495782e+01 > Electronic dipole moment: 37 5.851801e+00 -6.487890e-01 5.520344e-02 5.887916e+00 1.487380e+01 -1.649057e+00 1.403132e-01 1.496559e+01 > Electronic dipole moment: 38 5.689413e+00 8.692853e-01 2.028598e-02 5.755474e+00 1.446105e+01 2.209503e+00 5.156182e-02 1.462896e+01 > Electronic dipole moment: 39 5.692397e+00 8.746200e-01 1.569996e-02 5.759218e+00 1.446863e+01 2.223063e+00 3.990534e-02 1.463848e+01 > Electronic dipole moment: 40 6.130162e+00 -5.918446e-01 -1.297016e-01 6.160031e+00 1.558132e+01 -1.504319e+00 -3.296687e-01 1.565724e+01 > Electronic dipole moment: 41 6.462239e+00 -6.378515e-01 5.238661e-02 6.493853e+00 1.642538e+01 -1.621257e+00 1.331535e-01 1.650573e+01 > Electronic dipole moment: 42 6.318797e+00 7.591713e-01 1.029249e-02 6.364247e+00 1.606078e+01 1.929621e+00 2.616092e-02 1.617631e+01 > Electronic dipole moment: 43 7.491774e+00 -1.693254e-01 -2.980604e-03 7.493688e+00 1.904219e+01 -4.303822e-01 -7.575940e-03 1.904706e+01 > Electronic dipole moment: 44 7.524748e+00 -1.769979e-01 -4.406155e-04 7.526829e+00 1.912601e+01 -4.498839e-01 -1.119933e-03 1.913130e+01 > Electronic dipole moment: 45 7.524307e+00 -1.751498e-01 -1.269663e-03 7.526345e+00 1.912488e+01 -4.451865e-01 -3.227163e-03 1.913007e+01 > Electronic dipole moment: 46 5.389805e+00 -3.282426e-01 -9.629176e-02 5.400650e+00 1.369952e+01 -8.343097e-01 -2.447493e-01 1.372708e+01 > Electronic dipole moment: 47 5.782070e+00 -6.492215e-01 -1.434880e-01 5.820172e+00 1.469656e+01 -1.650157e+00 -3.647101e-01 1.479341e+01 > Electronic dipole moment: 48 6.197809e+00 -6.617661e-01 5.563440e-02 6.233286e+00 1.575326e+01 -1.682042e+00 1.414086e-01 1.584344e+01 > Electronic dipole moment: 49 6.040635e+00 8.581856e-01 1.578531e-02 6.101312e+00 1.535377e+01 2.181291e+00 4.012226e-02 1.550799e+01 < Transition dipole moment: 0 -> 1 -1.268436e-01 -1.770703e-01 -2.089537e-01 3.018358e-01 -3.224043e-01 -4.500678e-01 -5.311075e-01 7.671902e-01 < Transition dipole moment: 0 -> 2 1.418314e-01 2.858833e-01 1.255484e+00 1.295409e+00 3.604995e-01 7.266429e-01 3.191123e+00 3.292603e+00 < Transition dipole moment: 0 -> 3 1.616426e-01 1.308734e+00 -2.028941e-01 1.334196e+00 4.108545e-01 3.326470e+00 -5.157055e-01 3.391188e+00 < Transition dipole moment: 0 -> 4 5.694020e-04 -8.636656e-02 4.444237e-01 4.527383e-01 1.447276e-03 -2.195219e-01 1.129613e+00 1.150746e+00 < Transition dipole moment: 0 -> 5 -7.586120e-02 3.741484e-03 -2.119996e-01 2.251949e-01 -1.928200e-01 9.509905e-03 -5.388493e-01 5.723884e-01 < Transition dipole moment: 0 -> 6 1.681614e-02 -4.954648e-02 4.770524e-02 7.080555e-02 4.274236e-02 -1.259346e-01 1.212547e-01 1.799698e-01 < Transition dipole moment: 0 -> 7 -5.399124e-02 6.274193e-03 1.396042e-01 1.498124e-01 -1.372321e-01 1.594741e-02 3.548386e-01 3.807852e-01 < Transition dipole moment: 0 -> 8 1.519573e+00 -2.937438e-01 -1.756177e-01 1.557636e+00 3.862370e+00 -7.466224e-01 -4.463758e-01 3.959115e+00 < Transition dipole moment: 0 -> 9 -2.261422e-01 -1.392726e-01 -6.660269e-01 7.170279e-01 -5.747963e-01 -3.539958e-01 -1.692872e+00 1.822503e+00 < Transition dipole moment: 0 -> 10 -6.297624e-02 -2.706106e-01 1.031623e-02 2.780333e-01 -1.600697e-01 -6.878237e-01 2.622123e-02 7.066904e-01 < Transition dipole moment: 0 -> 11 1.501987e-01 5.495539e-01 -1.737381e-01 5.956123e-01 3.817671e-01 1.396827e+00 -4.415982e-01 1.513896e+00 < Transition dipole moment: 0 -> 12 -7.442487e-02 -6.847129e-02 -1.999836e-01 2.241001e-01 -1.891692e-01 -1.740367e-01 -5.083078e-01 5.696056e-01 < Transition dipole moment: 0 -> 13 -2.679114e-02 2.889520e-02 -1.152526e-01 1.218026e-01 -6.809630e-02 7.344429e-02 -2.929430e-01 3.095913e-01 < Transition dipole moment: 0 -> 14 1.016754e-02 9.399379e-03 4.673197e-03 1.461389e-02 2.584330e-02 2.389084e-02 1.187809e-02 3.714482e-02 < Transition dipole moment: 0 -> 15 -2.293436e-03 -2.255162e-03 1.234669e-02 1.275878e-02 -5.829333e-03 -5.732052e-03 3.138216e-02 3.242958e-02 < Transition dipole moment: 0 -> 16 6.706770e-02 -1.896358e-01 -5.639384e-01 5.987373e-01 1.704691e-01 -4.820061e-01 -1.433389e+00 1.521839e+00 < Transition dipole moment: 0 -> 17 -1.683567e-03 -6.323429e-01 1.926636e-01 6.610443e-01 -4.279200e-03 -1.607256e+00 4.897021e-01 1.680207e+00 < Transition dipole moment: 0 -> 18 2.456511e-02 1.119185e-01 9.636945e-02 1.497207e-01 6.243829e-02 2.844686e-01 2.449468e-01 3.805520e-01 < Transition dipole moment: 0 -> 19 8.590908e-02 7.616313e-02 -8.569673e-02 1.432659e-01 2.183592e-01 1.935874e-01 -2.178194e-01 3.641457e-01 < Transition dipole moment: 0 -> 20 -5.362966e-02 1.766733e-02 1.929644e-02 5.967099e-02 -1.363130e-01 4.490587e-02 4.904667e-02 1.516686e-01 < Transition dipole moment: 0 -> 21 3.926749e-01 7.608831e-02 8.989702e-02 4.099567e-01 9.980803e-01 1.933972e-01 2.284955e-01 1.042006e+00 < Transition dipole moment: 0 -> 22 -2.468667e-02 7.856932e-04 -1.249116e-02 2.767811e-02 -6.274726e-02 1.997033e-03 -3.174937e-02 7.035076e-02 < Transition dipole moment: 0 -> 23 -2.025652e-02 -1.148744e-02 -6.234495e-04 2.329542e-02 -5.148696e-02 -2.919816e-02 -1.584651e-03 5.921107e-02 < Transition dipole moment: 0 -> 24 -1.085194e-02 1.998189e-02 -5.380241e-02 5.841010e-02 -2.758289e-02 5.078891e-02 -1.367521e-01 1.484637e-01 < Transition dipole moment: 0 -> 25 -9.800688e-04 7.193696e-02 1.917226e-01 2.047765e-01 -2.491087e-03 1.828455e-01 4.873102e-01 5.204901e-01 < Transition dipole moment: 0 -> 26 1.533200e-02 -5.545850e-03 -1.174077e-01 1.185344e-01 3.897006e-02 -1.409615e-02 -2.984207e-01 3.012844e-01 < Transition dipole moment: 0 -> 27 -5.513432e-02 3.421325e-01 6.379719e-01 7.260183e-01 -1.401375e-01 8.696142e-01 1.621563e+00 1.845355e+00 < Transition dipole moment: 0 -> 28 -2.750107e-02 -5.509685e-02 2.190575e-01 2.275482e-01 -6.990075e-02 -1.400423e-01 5.567888e-01 5.783699e-01 < Transition dipole moment: 0 -> 29 -4.242735e-02 5.399895e-01 -2.510797e-01 5.970174e-01 -1.078396e-01 1.372517e+00 -6.381810e-01 1.517467e+00 < Transition dipole moment: 0 -> 30 1.386473e-01 1.509831e-01 1.691427e-01 2.657597e-01 3.524063e-01 3.837609e-01 4.299178e-01 6.754939e-01 < Transition dipole moment: 0 -> 31 4.937874e-02 5.248901e-02 1.420723e-01 1.593044e-01 1.255083e-01 1.334138e-01 3.611119e-01 4.049115e-01 < Transition dipole moment: 0 -> 32 6.578359e-03 -2.845433e-02 -7.762794e-02 8.293986e-02 1.672053e-02 -7.232370e-02 -1.973106e-01 2.108121e-01 < Transition dipole moment: 0 -> 33 -1.557419e-02 -2.881604e-01 1.314593e-01 3.171127e-01 -3.958564e-02 -7.324307e-01 3.341362e-01 8.060203e-01 < Transition dipole moment: 0 -> 34 2.224522e-02 3.195415e-01 -1.567640e-01 3.566182e-01 5.654171e-02 8.121936e-01 -3.984545e-01 9.064334e-01 < Transition dipole moment: 0 -> 35 -2.290343e-02 -1.075452e-01 -2.342177e-01 2.587440e-01 -5.821471e-02 -2.733527e-01 -5.953221e-01 6.576618e-01 < Transition dipole moment: 0 -> 36 -1.477015e-01 -6.216851e-03 1.281556e-04 1.478324e-01 -3.754199e-01 -1.580166e-02 3.257392e-04 3.757524e-01 < Transition dipole moment: 0 -> 37 3.638932e-02 3.620231e-03 7.957834e-03 3.742480e-02 9.249244e-02 9.201712e-03 2.022680e-02 9.512437e-02 < Transition dipole moment: 0 -> 38 1.317215e-01 1.067337e-02 -4.876611e-03 1.322432e-01 3.348029e-01 2.712901e-02 -1.239511e-02 3.361288e-01 < Transition dipole moment: 0 -> 39 1.039723e+00 -3.120096e-02 -2.153398e-02 1.040414e+00 2.642712e+00 -7.930496e-02 -5.473394e-02 2.644468e+00 < Transition dipole moment: 0 -> 40 1.423528e-01 1.158076e-03 9.226948e-03 1.426562e-01 3.618248e-01 2.943537e-03 2.345257e-02 3.625960e-01 < Transition dipole moment: 0 -> 41 1.555768e-01 -1.406144e-02 -3.321678e-03 1.562463e-01 3.954369e-01 -3.574062e-02 -8.442864e-03 3.971386e-01 < Transition dipole moment: 0 -> 42 5.786989e-03 1.159636e-03 -2.279322e-05 5.902077e-03 1.470906e-02 2.947500e-03 -5.793459e-05 1.500159e-02 < Transition dipole moment: 0 -> 43 1.037180e+00 -1.106833e-02 1.089173e-02 1.037296e+00 2.636249e+00 -2.813290e-02 2.768403e-02 2.636545e+00 < Transition dipole moment: 0 -> 44 -1.727292e-01 -1.000248e-01 -2.279591e-01 3.029945e-01 -4.390340e-01 -2.542377e-01 -5.794143e-01 7.701354e-01 < Transition dipole moment: 0 -> 45 -1.020672e-01 -1.979529e-01 8.377344e-02 2.379518e-01 -2.594290e-01 -5.031463e-01 2.129309e-01 6.048133e-01 < Transition dipole moment: 0 -> 46 6.643608e-02 1.287077e-03 7.756392e-03 6.689971e-02 1.688637e-01 3.271424e-03 1.971479e-02 1.700421e-01 < Transition dipole moment: 0 -> 47 -7.724708e-01 4.128707e-02 3.237701e-02 7.742506e-01 -1.963425e+00 1.049413e-01 8.229416e-02 1.967949e+00 < Transition dipole moment: 0 -> 48 7.824131e-02 -2.259016e-03 -2.423580e-02 8.194010e-02 1.988696e-01 -5.741848e-03 -6.160127e-02 2.082710e-01 < Transition dipole moment: 0 -> 49 -4.286098e-02 3.045249e-02 5.415262e-04 5.258052e-02 -1.089418e-01 7.740252e-02 1.376423e-03 1.336464e-01 > Transition dipole moment: 0 -> 1 -8.933939e-04 2.646535e-05 6.083995e-06 8.938065e-04 -2.270781e-03 6.726822e-05 1.546398e-05 2.271830e-03 > Transition dipole moment: 0 -> 2 -9.499108e-02 2.415396e-03 9.027258e-04 9.502607e-02 -2.414433e-01 6.139326e-03 2.294501e-03 2.415322e-01 > Transition dipole moment: 0 -> 3 -2.489877e-02 1.043487e-04 -3.968929e-03 2.521333e-02 -6.328638e-02 2.652280e-04 -1.008801e-02 6.408592e-02 > Transition dipole moment: 0 -> 4 -1.082199e+00 3.078480e-02 -7.121246e-04 1.082637e+00 -2.750675e+00 7.824718e-02 -1.810041e-03 2.751789e+00 > Transition dipole moment: 0 -> 5 1.259997e-01 -1.564217e-01 5.396282e-02 2.079800e-01 3.202594e-01 -3.975843e-01 1.371598e-01 5.286324e-01 > Transition dipole moment: 0 -> 6 8.431765e-02 -6.636196e-02 -1.444505e-01 1.799426e-01 2.143141e-01 -1.686753e-01 -3.671567e-01 4.573685e-01 > Transition dipole moment: 0 -> 7 -8.860663e-02 1.478271e-03 4.948610e-03 8.875702e-02 -2.252156e-01 3.757391e-03 1.257812e-02 2.255979e-01 > Transition dipole moment: 0 -> 8 -8.045472e-02 -7.939107e-04 -3.606858e-03 8.053944e-02 -2.044955e-01 -2.017920e-03 -9.167721e-03 2.047109e-01 > Transition dipole moment: 0 -> 9 2.040150e-02 -3.987741e-03 -3.704945e-04 2.079088e-02 5.185545e-02 -1.013583e-02 -9.417034e-04 5.284515e-02 > Transition dipole moment: 0 -> 10 2.591772e-03 -6.878429e-03 4.231950e-03 8.481714e-03 6.587628e-03 -1.748323e-02 1.075655e-02 2.155837e-02 > Transition dipole moment: 0 -> 11 5.963819e-04 -2.181975e-03 -8.052876e-03 8.364538e-03 1.515852e-03 -5.546028e-03 -2.046837e-02 2.126054e-02 > Transition dipole moment: 0 -> 12 -6.537278e-03 -6.612355e-03 -5.138085e-02 5.221543e-02 -1.661611e-02 -1.680693e-02 -1.305971e-01 1.327184e-01 > Transition dipole moment: 0 -> 13 1.360276e-01 6.592838e-01 -7.327165e-02 6.771465e-01 3.457477e-01 1.675733e+00 -1.862380e-01 1.721135e+00 > Transition dipole moment: 0 -> 14 1.044000e-02 2.101772e-02 -8.070599e-03 2.481678e-02 2.653585e-02 5.342173e-02 -2.051342e-02 6.307799e-02 > Transition dipole moment: 0 -> 15 -7.808292e-03 1.091204e-01 -9.068622e-03 1.097747e-01 -1.984670e-02 2.773565e-01 -2.305014e-02 2.790194e-01 > Transition dipole moment: 0 -> 16 8.038164e-02 -9.877389e-02 5.190742e-02 1.375204e-01 2.043098e-01 -2.510582e-01 1.319355e-01 3.495421e-01 > Transition dipole moment: 0 -> 17 -1.224867e-02 -7.393943e-03 3.720327e-02 3.985955e-02 -3.113303e-02 -1.879353e-02 9.456130e-02 1.013129e-01 > Transition dipole moment: 0 -> 18 -1.799598e-01 2.511207e-01 -5.568836e-02 3.139241e-01 -4.574124e-01 6.382852e-01 -1.415457e-01 7.979156e-01 > Transition dipole moment: 0 -> 19 -9.481850e-03 -1.469426e-02 7.908282e-02 8.099333e-02 -2.410046e-02 -3.734910e-02 2.010085e-01 2.058645e-01 > Transition dipole moment: 0 -> 20 -1.331416e-02 -2.730468e-02 2.873215e-02 4.181326e-02 -3.384123e-02 -6.940158e-02 7.302986e-02 1.062787e-01 > Transition dipole moment: 0 -> 21 -9.944088e-02 8.717608e-02 2.334072e-01 2.682668e-01 -2.527536e-01 2.215795e-01 5.932620e-01 6.818663e-01 > Transition dipole moment: 0 -> 22 4.455410e-01 -8.360079e-02 1.387605e-02 4.535288e-01 1.132452e+00 -2.124920e-01 3.526942e-02 1.152756e+00 > Transition dipole moment: 0 -> 23 -1.202977e-01 1.807330e-02 1.380156e-01 1.839741e-01 -3.057663e-01 4.593775e-02 3.508007e-01 4.676157e-01 > Transition dipole moment: 0 -> 24 1.541745e-03 -9.582628e-03 2.343860e-02 2.536872e-02 3.918727e-03 -2.435662e-02 5.957500e-02 6.448086e-02 > Transition dipole moment: 0 -> 25 3.776928e-02 -5.870308e-02 -9.462724e-03 7.044227e-02 9.599994e-02 -1.492084e-01 -2.405185e-02 1.790464e-01 > Transition dipole moment: 0 -> 26 3.422074e-01 -8.929539e-02 -2.186006e-02 3.543408e-01 8.698045e-01 -2.269663e-01 -5.556275e-02 9.006447e-01 > Transition dipole moment: 0 -> 27 4.943296e-02 1.829060e-02 3.482362e-03 5.282320e-02 1.256461e-01 4.649007e-02 8.851283e-03 1.342632e-01 > Transition dipole moment: 0 -> 28 1.314321e-02 -4.549752e-03 -8.394056e-02 8.508503e-02 3.340672e-02 -1.156432e-02 -2.133557e-01 2.162646e-01 > Transition dipole moment: 0 -> 29 3.628095e-02 4.293193e-03 -6.396088e-03 3.708974e-02 9.221698e-02 1.091221e-02 -1.625724e-02 9.427272e-02 > Transition dipole moment: 0 -> 30 4.450632e-04 -5.846185e-03 -2.240730e-02 2.316167e-02 1.131238e-03 -1.485952e-02 -5.695369e-02 5.887112e-02 > Transition dipole moment: 0 -> 31 3.479032e-01 5.058016e-04 4.694051e-03 3.479352e-01 8.842818e-01 1.285620e-03 1.193109e-02 8.843632e-01 > Transition dipole moment: 0 -> 32 -2.848046e-02 -1.118530e-04 8.222990e-02 8.702244e-02 -7.239011e-02 -2.843020e-04 2.090076e-01 2.211890e-01 > Transition dipole moment: 0 -> 33 9.199456e-02 -6.252954e-02 -6.176497e-03 1.114051e-01 2.338269e-01 -1.589343e-01 -1.569909e-02 2.831635e-01 > Transition dipole moment: 0 -> 34 1.380154e-02 3.524768e-03 1.219375e-01 1.227667e-01 3.508001e-02 8.959068e-03 3.099342e-01 3.120418e-01 > Transition dipole moment: 0 -> 35 2.686995e-02 3.760711e-02 5.533194e-03 4.655003e-02 6.829661e-02 9.558776e-02 1.406398e-02 1.183184e-01 > Transition dipole moment: 0 -> 36 7.229071e-02 2.997446e-02 -3.681706e-03 7.834520e-02 1.837447e-01 7.618750e-02 -9.357965e-03 1.991337e-01 > Transition dipole moment: 0 -> 37 -1.247467e-03 -3.381782e-03 1.618800e-02 1.658445e-02 -3.170746e-03 -8.595634e-03 4.114581e-02 4.215348e-02 > Transition dipole moment: 0 -> 38 5.961586e-03 -7.565217e-04 1.838067e-03 6.284212e-03 1.515284e-02 -1.922887e-03 4.671901e-03 1.597288e-02 > Transition dipole moment: 0 -> 39 -2.949387e-02 1.810252e-02 6.764123e-04 3.461282e-02 -7.496595e-02 4.601203e-02 1.719269e-03 8.797703e-02 > Transition dipole moment: 0 -> 40 -6.494530e-01 -6.009731e-02 6.097488e-03 6.522561e-01 -1.650745e+00 -1.527522e-01 1.549827e-02 1.657870e+00 > Transition dipole moment: 0 -> 41 7.985362e-02 7.585640e-04 -1.869411e-01 2.032834e-01 2.029677e-01 1.928078e-03 -4.751569e-01 5.166950e-01 > Transition dipole moment: 0 -> 42 -2.873652e-01 2.797611e-01 -5.523356e-04 4.010553e-01 -7.304097e-01 7.110819e-01 -1.403897e-03 1.019381e+00 > Transition dipole moment: 0 -> 43 3.922869e-01 -2.682148e-02 -1.135427e-02 3.933666e-01 9.970940e-01 -6.817341e-02 -2.885969e-02 9.998384e-01 > Transition dipole moment: 0 -> 44 -9.031122e-03 1.236228e-01 -8.776226e-02 1.518762e-01 -2.295483e-02 3.142180e-01 -2.230695e-01 3.860309e-01 > Transition dipole moment: 0 -> 45 -1.254857e-02 8.351016e-02 1.313583e-01 1.561615e-01 -3.189530e-02 2.122617e-01 3.338797e-01 3.969231e-01 > Transition dipole moment: 0 -> 46 2.535212e-02 4.278375e-02 5.042561e-01 5.067024e-01 6.443867e-02 1.087455e-01 1.281691e+00 1.287909e+00 > Transition dipole moment: 0 -> 47 -4.300534e-01 -4.881626e-02 -1.638321e-03 4.328182e-01 -1.093087e+00 -1.240786e-01 -4.164198e-03 1.100114e+00 > Transition dipole moment: 0 -> 48 4.533946e-02 1.146347e-03 -1.418609e-01 1.489345e-01 1.152414e-01 2.913723e-03 -3.605744e-01 3.785538e-01 > Transition dipole moment: 0 -> 49 -1.462255e-01 2.061792e-01 -5.719417e-03 2.528328e-01 -3.716681e-01 5.240553e-01 -1.453731e-02 6.426371e-01 < Core repulsion: 2.189056e+01 5.956771e+02 > Core repulsion: 2.187415e+01 5.952307e+02 < (inc. core rep.): -1.185551e+01 -3.226074e+02 > (inc. core rep.): 3.870692e+00 1.053277e+02 < Atom coordinates: 0 C 1.220527e-03 4.081728e-02 -2.928698e-03 6.458752e-04 2.159958e-02 -1.549800e-03 < Atom coordinates: 1 C 2.824093e+00 -2.532313e-02 8.507548e-04 1.494446e+00 -1.340042e-02 4.502001e-04 < Atom coordinates: 2 H -6.601836e-01 1.970417e+00 -1.038971e-03 -3.493541e-01 1.042700e+00 -5.497999e-04 < Atom coordinates: 3 H -6.943877e-01 -9.805797e-01 -1.741477e+00 -3.674541e-01 -5.189004e-01 -9.215498e-01 < Atom coordinates: 4 H -6.979782e-01 -9.811466e-01 1.700848e+00 -3.693541e-01 -5.192004e-01 9.000502e-01 < Atom coordinates: 5 H 3.497284e+00 8.987406e-01 -1.669540e+00 1.850683e+00 4.755930e-01 -8.834823e-01 < Atom coordinates: 6 H 3.426518e+00 9.899775e-01 1.768651e+00 1.813235e+00 5.238735e-01 9.359300e-01 < Atom coordinates: 7 H 3.516111e+00 -1.962481e+00 -2.928698e-03 1.860646e+00 -1.038500e+00 -1.549800e-03 > Atom coordinates: 0 C 1.726483e-03 3.828884e-02 1.023135e-03 9.136155e-04 2.026158e-02 5.414196e-04 > Atom coordinates: 1 C 2.824599e+00 -2.785157e-02 4.802587e-03 1.494714e+00 -1.473842e-02 2.541420e-03 > Atom coordinates: 2 H -6.596777e-01 1.967888e+00 2.912861e-03 -3.490864e-01 1.041362e+00 1.541420e-03 > Atom coordinates: 3 H -6.938817e-01 -9.831081e-01 -1.737525e+00 -3.671864e-01 -5.202384e-01 -9.194586e-01 > Atom coordinates: 4 H -7.160905e-01 -9.951642e-01 1.622340e+00 -3.789388e-01 -5.266182e-01 8.585053e-01 > Atom coordinates: 5 H 3.501310e+00 9.831519e-01 -1.701053e+00 1.852814e+00 5.202616e-01 -9.001586e-01 > Atom coordinates: 6 H 3.427024e+00 9.874491e-01 1.772603e+00 1.813503e+00 5.225355e-01 9.380212e-01 > Atom coordinates: 7 H 3.516617e+00 -1.965010e+00 1.023135e-03 1.860914e+00 -1.039838e+00 5.414196e-04 < Energy of MO: 0 occ -1.264435e+00 -3.440730e+01 < Energy of MO: 1 occ -8.250172e-01 -2.245004e+01 < Energy of MO: 2 occ -5.657434e-01 -1.539478e+01 < Energy of MO: 3 occ -5.625170e-01 -1.530699e+01 < Energy of MO: 4 occ -4.987124e-01 -1.357076e+01 < Energy of MO: 5 occ -4.406816e-01 -1.199165e+01 < Energy of MO: 6 occ -4.360333e-01 -1.186517e+01 < Energy of MO: 7 unocc 1.408917e-01 3.833890e+00 < Energy of MO: 8 unocc 1.455217e-01 3.959878e+00 < Energy of MO: 9 unocc 1.497083e-01 4.073804e+00 < Energy of MO: 10 unocc 1.548388e-01 4.213413e+00 < Energy of MO: 11 unocc 1.723755e-01 4.690614e+00 < Energy of MO: 12 unocc 1.801692e-01 4.902693e+00 < Energy of MO: 13 unocc 1.831651e-01 4.984216e+00 > Energy of MO: 0 occ -3.496415e+00 -9.514305e+01 > Energy of MO: 1 occ -3.052460e+00 -8.306234e+01 > Energy of MO: 2 occ -2.773687e+00 -7.547646e+01 > Energy of MO: 3 occ -2.772786e+00 -7.545194e+01 > Energy of MO: 4 occ -2.675349e+00 -7.280052e+01 > Energy of MO: 5 occ -2.619952e+00 -7.129309e+01 > Energy of MO: 6 occ -2.554245e+00 -6.950510e+01 > Energy of MO: 7 unocc -2.493923e+00 -6.786364e+01 > Energy of MO: 8 unocc -2.471759e+00 -6.726052e+01 > Energy of MO: 9 unocc -2.469238e+00 -6.719193e+01 > Energy of MO: 10 unocc -2.403915e+00 -6.541438e+01 > Energy of MO: 11 unocc -2.066936e+00 -5.624463e+01 > Energy of MO: 12 unocc -2.005169e+00 -5.456386e+01 > Energy of MO: 13 unocc -2.003906e+00 -5.452950e+01 < Electronic energy(SCF): -1.212223e+01 -3.298654e+02 > Electronic energy(SCF): 4.041563e+00 1.099774e+02 < Core repulsion energy: 2.180795e+01 5.934291e+02 > Core repulsion energy: 2.190796e+01 5.961506e+02 < Total Dipole moment(SCF): -1.523547e-01 -5.144138e-02 9.739598e-02 1.880004e-01 -3.872472e-01 -1.307510e-01 2.475559e-01 4.778495e-01 > Total Dipole moment(SCF): 6.746283e+00 -1.613276e-01 -1.333200e-02 6.748225e+00 1.714734e+01 -4.100538e-01 -3.388656e-02 1.715228e+01 < Electronic Dipole moment(SCF): -8.027512e-02 3.049770e-02 1.922056e-02 8.799793e-02 -2.040390e-01 7.751744e-02 4.885381e-02 2.236685e-01 > Electronic Dipole moment(SCF): 6.756124e+00 -1.421992e-01 4.207824e-02 6.757752e+00 1.717236e+01 -3.614343e-01 1.069522e-01 1.717649e+01 < Core Dipole moment: -7.207960e-02 -8.193908e-02 7.817542e-02 1.342419e-01 -1.832081e-01 -2.082684e-01 1.987021e-01 3.412088e-01 > Core Dipole moment: -9.840996e-03 -1.912840e-02 -5.541024e-02 5.943934e-02 -2.501332e-02 -4.861954e-02 -1.408388e-01 1.510798e-01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.192899e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.145080e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 4.153750e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 3.645423e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 3.813919e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 3.797214e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 3.963290e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 4.006200e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -7.419312e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.545003e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Excitation energies: 1 2.679453e-01 7.291222e+00 -5.183805e-01 (5 -> 9) < Excitation energies: 2 2.840052e-01 7.728237e+00 6.478042e-01 (6 -> 7) < Excitation energies: 3 2.878523e-01 7.832923e+00 -5.889137e-01 (5 -> 8) < Excitation energies: 4 2.926462e-01 7.963373e+00 5.779388e-01 (6 -> 10) < Excitation energies: 5 2.953441e-01 8.036787e+00 -5.083540e-01 (6 -> 10) < Excitation energies: 6 3.002572e-01 8.170479e+00 6.230590e-01 (5 -> 13) < Excitation energies: 7 3.209219e-01 8.732799e+00 6.257397e-01 (6 -> 9) < Excitation energies: 8 3.245040e-01 8.830273e+00 -6.223919e-01 (4 -> 8) < Excitation energies: 9 3.351484e-01 9.119926e+00 7.604012e-01 (6 -> 11) < Excitation energies: 10 3.378138e-01 9.192455e+00 7.857742e-01 (5 -> 11) < Excitation energies: 11 3.393239e-01 9.233548e+00 3.963952e-01 (6 -> 8) < Excitation energies: 12 3.446998e-01 9.379833e+00 -6.112403e-01 (6 -> 9) < Excitation energies: 13 3.486643e-01 9.487715e+00 6.566886e-01 (5 -> 12) < Excitation energies: 14 3.590080e-01 9.769183e+00 -4.946429e-01 (5 -> 13) < Excitation energies: 15 3.619976e-01 9.850535e+00 5.832837e-01 (6 -> 13) < Excitation energies: 16 3.857088e-01 1.049575e+01 6.945973e-01 (4 -> 7) < Excitation energies: 17 3.920095e-01 1.066721e+01 8.178680e-01 (4 -> 9) < Excitation energies: 18 3.989230e-01 1.085534e+01 8.789303e-01 (4 -> 10) < Excitation energies: 19 4.018701e-01 1.093553e+01 6.903281e-01 (4 -> 12) < Excitation energies: 20 4.041128e-01 1.099656e+01 9.012743e-01 (4 -> 13) < Excitation energies: 21 4.121987e-01 1.121659e+01 6.293964e-01 (4 -> 11) < Excitation energies: 22 4.341647e-01 1.181432e+01 -5.386398e-01 (3 -> 8) < Excitation energies: 23 4.371551e-01 1.189569e+01 -5.423454e-01 (2 -> 8) < Excitation energies: 24 4.618154e-01 1.256674e+01 6.249650e-01 (3 -> 7) < Excitation energies: 25 4.660474e-01 1.268190e+01 6.200163e-01 (2 -> 7) < Excitation energies: 26 4.681199e-01 1.273829e+01 6.933858e-01 (3 -> 9) < Excitation energies: 27 4.717236e-01 1.283636e+01 7.521403e-01 (2 -> 9) < Excitation energies: 28 4.763379e-01 1.296192e+01 7.427254e-01 (3 -> 10) < Excitation energies: 29 4.791149e-01 1.303749e+01 6.724374e-01 (2 -> 10) < Excitation energies: 30 4.851090e-01 1.320059e+01 5.529792e-01 (3 -> 11) < Excitation energies: 31 4.887675e-01 1.330015e+01 -6.534045e-01 (2 -> 11) < Excitation energies: 32 4.898175e-01 1.332872e+01 5.110894e-01 (3 -> 12) < Excitation energies: 33 4.951530e-01 1.347391e+01 5.961980e-01 (2 -> 12) < Excitation energies: 34 5.019143e-01 1.365789e+01 7.898247e-01 (2 -> 13) < Excitation energies: 35 5.039944e-01 1.371450e+01 7.012336e-01 (3 -> 13) < Excitation energies: 36 7.060449e-01 1.921261e+01 7.578122e-01 (1 -> 7) < Excitation energies: 37 7.104889e-01 1.933354e+01 7.424601e-01 (1 -> 8) < Excitation energies: 38 7.135410e-01 1.941659e+01 8.901107e-01 (1 -> 9) < Excitation energies: 39 7.242887e-01 1.970906e+01 9.357851e-01 (1 -> 10) < Excitation energies: 40 7.412680e-01 2.017109e+01 7.965704e-01 (1 -> 11) < Excitation energies: 41 7.444724e-01 2.025829e+01 9.741884e-01 (1 -> 13) < Excitation energies: 42 7.457070e-01 2.029188e+01 8.026478e-01 (1 -> 12) < Excitation energies: 43 1.104698e+00 3.006061e+01 -5.433329e-01 (0 -> 8) < Excitation energies: 44 1.144800e+00 3.115184e+01 7.177362e-01 (0 -> 7) < Excitation energies: 45 1.148402e+00 3.124985e+01 8.488374e-01 (0 -> 9) < Excitation energies: 46 1.158682e+00 3.152959e+01 9.402604e-01 (0 -> 10) < Excitation energies: 47 1.166934e+00 3.175414e+01 8.349344e-01 (0 -> 11) < Excitation energies: 48 1.174399e+00 3.195727e+01 9.740441e-01 (0 -> 12) < Excitation energies: 49 1.177925e+00 3.205323e+01 9.862241e-01 (0 -> 13) > Excitation energies: 1 -4.697280e-02 -1.278205e+00 1.063331e-02 (6 -> 7) > Excitation energies: 2 -2.984853e-02 -8.122262e-01 7.597232e-02 (6 -> 7) > Excitation energies: 3 -2.064649e-02 -5.618241e-01 2.537368e-02 (6 -> 9) > Excitation energies: 4 2.216775e-02 6.032201e-01 9.729475e-01 (6 -> 7) > Excitation energies: 5 4.108080e-02 1.117874e+00 9.824163e-01 (6 -> 8) > Excitation energies: 6 4.482766e-02 1.219833e+00 9.822647e-01 (6 -> 9) > Excitation energies: 7 8.260119e-02 2.247711e+00 5.058618e-02 (6 -> 7) > Excitation energies: 8 8.686039e-02 2.363610e+00 6.088797e-02 (6 -> 7) > Excitation energies: 9 1.503316e-01 4.090763e+00 8.452224e-02 (6 -> 11) > Excitation energies: 10 1.879358e-01 5.114034e+00 4.809001e-02 (6 -> 8) > Excitation energies: 11 1.908761e-01 5.194043e+00 4.672251e-02 (6 -> 9) > Excitation energies: 12 2.055425e-01 5.593141e+00 1.787039e-01 (6 -> 10) > Excitation energies: 13 2.558484e-01 6.962046e+00 8.951298e-01 (5 -> 11) > Excitation energies: 14 2.757307e-01 7.503074e+00 4.660411e-02 (5 -> 11) > Excitation energies: 15 2.773870e-01 7.548144e+00 1.016589e-01 (5 -> 11) > Excitation energies: 16 2.976686e-01 8.100041e+00 -6.307480e-01 (5 -> 13) > Excitation energies: 17 2.998031e-01 8.158122e+00 1.058212e-01 (6 -> 11) > Excitation energies: 18 3.001686e-01 8.168069e+00 3.835472e-02 (5 -> 13) > Excitation energies: 19 3.023776e-01 8.228180e+00 -5.355593e-02 (5 -> 13) > Excitation energies: 20 3.027160e-01 8.237387e+00 6.298682e-02 (6 -> 11) > Excitation energies: 21 3.055626e-01 8.314849e+00 8.491818e-01 (5 -> 12) > Excitation energies: 22 3.397064e-01 9.243954e+00 5.452249e-01 (6 -> 11) > Excitation energies: 23 3.471497e-01 9.446500e+00 8.997427e-01 (6 -> 12) > Excitation energies: 24 3.499678e-01 9.523185e+00 8.527319e-01 (6 -> 13) > Excitation energies: 25 3.664517e-01 9.971738e+00 9.862308e-01 (3 -> 10) > Excitation energies: 26 4.111237e-01 1.118733e+01 5.799413e-01 (6 -> 11) > Excitation energies: 27 4.894827e-01 1.331961e+01 -2.634113e-01 (4 -> 11) > Excitation energies: 28 5.355128e-01 1.457216e+01 1.474409e-01 (4 -> 12) > Excitation energies: 29 5.461312e-01 1.486110e+01 6.866985e-02 (4 -> 11) > Excitation energies: 30 5.508503e-01 1.498952e+01 1.229018e-01 (4 -> 11) > Excitation energies: 31 5.598933e-01 1.523559e+01 9.184443e-01 (4 -> 11) > Excitation energies: 32 5.891248e-01 1.603103e+01 6.876712e-01 (4 -> 13) > Excitation energies: 33 5.937913e-01 1.615801e+01 6.756946e-01 (4 -> 12) > Excitation energies: 34 6.989042e-01 1.901830e+01 9.975401e-01 (2 -> 11) > Excitation energies: 35 7.033756e-01 1.913998e+01 9.945602e-01 (3 -> 11) > Excitation energies: 36 7.614303e-01 2.071974e+01 8.520037e-01 (2 -> 13) > Excitation energies: 37 7.624051e-01 2.074627e+01 8.489666e-01 (2 -> 12) > Excitation energies: 38 7.648975e-01 2.081409e+01 9.917170e-01 (3 -> 12) > Excitation energies: 39 7.664709e-01 2.085690e+01 9.925224e-01 (3 -> 13) > Excitation energies: 40 8.712385e-01 2.370779e+01 9.295492e-01 (1 -> 11) > Excitation energies: 41 8.961636e-01 2.438605e+01 7.197024e-01 (1 -> 12) > Excitation energies: 42 9.011273e-01 2.452112e+01 6.971535e-01 (1 -> 13) > Excitation energies: 43 9.752678e-01 2.653860e+01 9.750739e-01 (0 -> 7) > Excitation energies: 44 1.006755e+00 2.739542e+01 9.957819e-01 (0 -> 8) > Excitation energies: 45 1.009673e+00 2.747481e+01 9.948638e-01 (0 -> 9) > Excitation energies: 46 1.046785e+00 2.848470e+01 9.846047e-01 (0 -> 10) > Excitation energies: 47 1.382052e+00 3.760785e+01 9.853382e-01 (0 -> 11) > Excitation energies: 48 1.431225e+00 3.894594e+01 8.266816e-01 (0 -> 12) > Excitation energies: 49 1.432879e+00 3.899094e+01 8.259568e-01 (0 -> 13) < Total dipole moment: 0 -1.523547e-01 -5.144138e-02 9.739598e-02 1.880004e-01 -3.872472e-01 -1.307510e-01 2.475559e-01 4.778495e-01 < Total dipole moment: 1 -1.685636e-01 -8.317422e-02 1.423757e-01 2.358018e-01 -4.284460e-01 -2.114078e-01 3.618830e-01 5.993484e-01 < Total dipole moment: 2 -1.996259e-01 -7.683645e-02 2.165865e-01 3.044077e-01 -5.073986e-01 -1.952988e-01 5.505081e-01 7.737274e-01 < Total dipole moment: 3 -2.200112e-01 -8.474080e-02 1.340618e-01 2.712167e-01 -5.592129e-01 -2.153897e-01 3.407511e-01 6.893643e-01 < Total dipole moment: 4 2.175438e-02 6.189931e-02 -3.150896e-02 7.278456e-02 5.529413e-02 1.573324e-01 -8.008781e-02 1.849999e-01 < Total dipole moment: 5 -1.633123e-02 4.944449e-02 -2.033874e-02 5.590287e-02 -4.150985e-02 1.256754e-01 -5.169593e-02 1.420910e-01 < Total dipole moment: 6 -1.562404e-01 -6.778034e-03 5.306076e-02 1.651437e-01 -3.971236e-01 -1.722805e-02 1.348670e-01 4.197536e-01 < Total dipole moment: 7 -1.308551e-01 -7.501490e-02 1.140759e-01 1.891127e-01 -3.326005e-01 -1.906689e-01 2.899521e-01 4.806765e-01 < Total dipole moment: 8 -2.318719e-01 -1.127252e-01 1.510690e-01 2.988200e-01 -5.893597e-01 -2.865190e-01 3.839793e-01 7.595249e-01 < Total dipole moment: 9 -9.117582e-04 -1.579594e-02 8.856654e-02 8.996875e-02 -2.317459e-03 -4.014930e-02 2.251137e-01 2.286778e-01 < Total dipole moment: 10 -1.533999e-01 -5.596764e-02 1.232276e-01 2.045701e-01 -3.899037e-01 -1.422556e-01 3.132133e-01 5.199655e-01 < Total dipole moment: 11 -1.590264e-01 -7.170943e-02 1.289767e-01 2.169485e-01 -4.042049e-01 -1.822672e-01 3.278262e-01 5.514281e-01 < Total dipole moment: 12 -5.234321e-02 -5.954047e-02 8.449121e-02 1.158604e-01 -1.330432e-01 -1.513368e-01 2.147553e-01 2.944879e-01 < Total dipole moment: 13 -3.375284e-04 -2.940359e-03 1.931310e-02 1.953856e-02 -8.579118e-04 -7.473648e-03 4.908901e-02 4.966208e-02 < Total dipole moment: 14 6.011464e-03 4.068523e-02 -1.182278e-02 4.279257e-02 1.527962e-02 1.034116e-01 -3.005053e-02 1.087679e-01 < Total dipole moment: 15 5.124828e-02 2.954745e-02 -8.765807e-03 5.980198e-02 1.302602e-01 7.510215e-02 -2.228046e-02 1.520015e-01 < Total dipole moment: 16 -3.313950e-01 -1.352556e-01 2.302446e-01 4.255929e-01 -8.423222e-01 -3.437856e-01 5.852236e-01 1.081750e+00 < Total dipole moment: 17 -1.530839e-01 -1.428968e-01 8.445808e-02 2.258037e-01 -3.891004e-01 -3.632075e-01 2.146711e-01 5.739360e-01 < Total dipole moment: 18 -5.323049e-02 6.565717e-02 -8.163218e-02 1.175081e-01 -1.352984e-01 1.668839e-01 -2.074884e-01 2.986759e-01 < Total dipole moment: 19 -2.984163e-02 -5.057192e-02 2.975777e-02 6.582984e-02 -7.584988e-02 -1.285410e-01 7.563673e-02 1.673228e-01 < Total dipole moment: 20 -1.328161e-01 -1.902996e-02 3.845884e-02 1.395756e-01 -3.375849e-01 -4.836935e-02 9.775265e-02 3.547658e-01 < Total dipole moment: 21 -6.504769e-02 -5.705743e-02 5.419709e-02 1.020984e-01 -1.653348e-01 -1.450256e-01 1.377553e-01 2.595082e-01 < Total dipole moment: 22 -4.172889e-01 -1.258143e-01 1.898141e-01 4.753826e-01 -1.060643e+00 -3.197882e-01 4.824595e-01 1.208302e+00 < Total dipole moment: 23 -2.293249e-01 -8.818801e-02 1.807400e-01 3.050147e-01 -5.828859e-01 -2.241516e-01 4.593954e-01 7.752703e-01 < Total dipole moment: 24 -4.420575e-01 -1.312827e-01 2.367791e-01 5.183766e-01 -1.123598e+00 -3.336874e-01 6.018325e-01 1.317582e+00 < Total dipole moment: 25 -3.487426e-01 -1.161681e-01 2.287315e-01 4.329371e-01 -8.864154e-01 -2.952698e-01 5.813776e-01 1.100417e+00 < Total dipole moment: 26 -3.419371e-01 -1.275857e-01 1.423736e-01 3.917516e-01 -8.691177e-01 -3.242906e-01 3.618776e-01 9.957336e-01 < Total dipole moment: 27 -2.340783e-01 -1.285353e-01 1.498363e-01 3.062105e-01 -5.949679e-01 -3.267041e-01 3.808458e-01 7.783097e-01 < Total dipole moment: 28 -1.987856e-01 3.415525e-02 -2.055370e-02 2.027431e-01 -5.052627e-01 8.681400e-02 -5.224231e-02 5.153216e-01 < Total dipole moment: 29 -1.371494e-01 3.164954e-02 2.641859e-03 1.407787e-01 -3.485991e-01 8.044513e-02 6.714937e-03 3.578238e-01 < Total dipole moment: 30 -2.407507e-01 -3.376581e-02 9.170456e-02 2.598284e-01 -6.119275e-01 -8.582414e-02 2.330898e-01 6.604179e-01 < Total dipole moment: 31 -2.108872e-01 -5.395676e-02 1.355740e-01 2.564470e-01 -5.360220e-01 -1.371444e-01 3.445947e-01 6.518234e-01 < Total dipole moment: 32 -1.902493e-01 -4.909859e-02 9.323600e-02 2.174820e-01 -4.835657e-01 -1.247962e-01 2.369823e-01 5.527843e-01 < Total dipole moment: 33 -1.474472e-01 -3.904928e-02 4.339326e-02 1.585828e-01 -3.747735e-01 -9.925340e-02 1.102947e-01 4.030773e-01 < Total dipole moment: 34 -1.424858e-01 -7.238213e-03 5.454635e-02 1.527412e-01 -3.621627e-01 -1.839771e-02 1.386430e-01 3.882296e-01 < Total dipole moment: 35 -1.885237e-01 -2.228605e-02 5.320132e-02 1.971503e-01 -4.791795e-01 -5.664549e-02 1.352243e-01 5.011061e-01 < Total dipole moment: 36 -3.260145e-01 -1.724600e-01 3.620909e-01 5.168537e-01 -8.286465e-01 -4.383497e-01 9.203436e-01 1.313711e+00 < Total dipole moment: 37 -2.042966e-01 -1.124644e-01 2.697827e-01 3.566063e-01 -5.192703e-01 -2.858561e-01 6.857194e-01 9.064030e-01 < Total dipole moment: 38 -4.413820e-02 -1.482133e-01 1.476926e-01 2.138421e-01 -1.121881e-01 -3.767207e-01 3.753972e-01 5.435326e-01 < Total dipole moment: 39 2.027141e-03 6.712266e-02 7.122322e-03 6.752991e-02 5.152480e-03 1.706088e-01 1.810314e-02 1.716439e-01 < Total dipole moment: 40 9.010977e-03 -6.179943e-02 1.611294e-01 1.728093e-01 2.290362e-02 -1.570785e-01 4.095501e-01 4.392375e-01 < Total dipole moment: 41 -8.227453e-02 -2.457789e-02 1.438550e-01 1.675334e-01 -2.091210e-01 -6.247077e-02 3.656431e-01 4.258275e-01 < Total dipole moment: 42 7.763002e-02 -4.962229e-02 1.027857e-01 1.380351e-01 1.973159e-01 -1.261273e-01 2.612551e-01 3.508502e-01 < Total dipole moment: 43 -3.908821e-01 -1.473686e-01 2.318848e-01 4.777833e-01 -9.935234e-01 -3.745736e-01 5.893925e-01 1.214404e+00 < Total dipole moment: 44 -5.486515e-01 -1.785480e-01 3.344678e-01 6.669082e-01 -1.394533e+00 -4.538238e-01 8.501324e-01 1.695112e+00 < Total dipole moment: 45 -3.294944e-01 -1.777694e-01 1.593980e-01 4.069106e-01 -8.374915e-01 -4.518447e-01 4.051494e-01 1.034264e+00 < Total dipole moment: 46 -2.467120e-01 3.523412e-02 -6.347466e-04 2.492161e-01 -6.270794e-01 8.955621e-02 -1.613365e-03 6.334442e-01 < Total dipole moment: 47 -3.530622e-01 -1.237087e-01 2.295189e-01 4.389028e-01 -8.973949e-01 -3.144362e-01 5.833790e-01 1.115580e+00 < Total dipole moment: 48 -1.166210e-01 -7.355036e-02 4.808535e-02 1.460216e-01 -2.964211e-01 -1.869464e-01 1.222208e-01 3.711501e-01 < Total dipole moment: 49 -3.327584e-01 -5.302611e-02 1.361253e-01 3.634144e-01 -8.457877e-01 -1.347789e-01 3.459960e-01 9.237075e-01 > Total dipole moment: 0 6.746283e+00 -1.613276e-01 -1.333200e-02 6.748225e+00 1.714734e+01 -4.100538e-01 -3.388656e-02 1.715228e+01 > Total dipole moment: 1 6.746415e+00 -1.613300e-01 -1.333026e-02 6.748357e+00 1.714768e+01 -4.100600e-01 -3.388214e-02 1.715262e+01 > Total dipole moment: 2 6.753006e+00 -1.614508e-01 -1.324303e-02 6.754948e+00 1.716443e+01 -4.103671e-01 -3.366042e-02 1.716937e+01 > Total dipole moment: 3 6.748135e+00 -1.613788e-01 -1.329028e-02 6.750078e+00 1.715205e+01 -4.101841e-01 -3.378053e-02 1.715699e+01 > Total dipole moment: 4 7.847856e+00 -1.816062e-01 1.272729e-03 7.849957e+00 1.994726e+01 -4.615969e-01 3.234954e-03 1.995261e+01 > Total dipole moment: 5 7.917371e+00 -2.110766e-01 2.245174e-02 7.920216e+00 2.012395e+01 -5.365032e-01 5.706663e-02 2.013118e+01 > Total dipole moment: 6 7.901075e+00 -1.946786e-01 1.784687e-02 7.903493e+00 2.008253e+01 -4.948237e-01 4.536223e-02 2.008868e+01 > Total dipole moment: 7 6.749695e+00 -1.614991e-01 -1.334684e-02 6.751640e+00 1.715602e+01 -4.104898e-01 -3.392428e-02 1.716096e+01 > Total dipole moment: 8 6.755073e+00 -1.615940e-01 -1.343379e-02 6.757019e+00 1.716969e+01 -4.107311e-01 -3.414529e-02 1.717463e+01 > Total dipole moment: 9 6.742347e+00 -1.636123e-01 -1.484602e-02 6.744348e+00 1.713734e+01 -4.158610e-01 -3.773483e-02 1.714243e+01 > Total dipole moment: 10 6.749137e+00 -1.614417e-01 -1.325190e-02 6.751081e+00 1.715460e+01 -4.103439e-01 -3.368299e-02 1.715954e+01 > Total dipole moment: 11 6.748913e+00 -1.613584e-01 -1.327042e-02 6.750854e+00 1.715403e+01 -4.101322e-01 -3.373004e-02 1.715896e+01 > Total dipole moment: 12 6.713327e+00 -1.676168e-01 -1.073344e-02 6.715428e+00 1.706358e+01 -4.260395e-01 -2.728169e-02 1.706892e+01 > Total dipole moment: 13 6.653101e+00 -4.161442e-01 -2.038041e-01 6.669217e+00 1.691050e+01 -1.057733e+00 -5.180184e-01 1.695146e+01 > Total dipole moment: 14 6.746956e+00 -1.609735e-01 -1.400694e-02 6.748890e+00 1.714905e+01 -4.091539e-01 -3.560209e-02 1.715397e+01 > Total dipole moment: 15 6.749810e+00 -1.603826e-01 -1.662316e-02 6.751735e+00 1.715631e+01 -4.076521e-01 -4.225186e-02 1.716120e+01 > Total dipole moment: 16 6.667671e+00 7.286591e-02 -1.307482e-01 6.669351e+00 1.694753e+01 1.852067e-01 -3.323289e-01 1.695180e+01 > Total dipole moment: 17 6.746203e+00 -1.688380e-01 -1.288460e-02 6.748328e+00 1.714714e+01 -4.291435e-01 -3.274940e-02 1.715254e+01 > Total dipole moment: 18 6.746035e+00 -1.607955e-01 -1.377887e-02 6.747965e+00 1.714671e+01 -4.087016e-01 -3.502241e-02 1.715162e+01 > Total dipole moment: 19 6.748416e+00 -1.602904e-01 -1.423628e-02 6.750334e+00 1.715277e+01 -4.074178e-01 -3.618503e-02 1.715764e+01 > Total dipole moment: 20 6.744433e+00 -1.636550e-01 -1.362205e-02 6.746432e+00 1.714264e+01 -4.159695e-01 -3.462379e-02 1.714772e+01 > Total dipole moment: 21 6.893628e+00 -4.737484e-01 1.807975e-01 6.912252e+00 1.752186e+01 -1.204149e+00 4.595414e-01 1.756920e+01 > Total dipole moment: 22 6.588523e+00 -2.050850e-01 -7.926614e-02 6.592190e+00 1.674636e+01 -5.212742e-01 -2.014745e-01 1.675568e+01 > Total dipole moment: 23 6.565297e+00 -5.927462e-01 2.553792e-01 6.596946e+00 1.668732e+01 -1.506611e+00 6.491092e-01 1.676777e+01 > Total dipole moment: 24 6.522746e+00 5.184391e-01 -1.389205e-01 6.544791e+00 1.657917e+01 1.317741e+00 -3.531007e-01 1.663520e+01 > Total dipole moment: 25 5.025446e+00 -2.786354e-01 8.495104e-03 5.033172e+00 1.277341e+01 -7.082208e-01 2.159241e-02 1.279305e+01 > Total dipole moment: 26 6.571558e+00 -2.162917e-01 -9.695477e-02 6.575832e+00 1.670324e+01 -5.497588e-01 -2.464345e-01 1.671410e+01 > Total dipole moment: 27 6.664469e+00 -1.884986e-01 -3.384894e-02 6.667220e+00 1.693939e+01 -4.791157e-01 -8.603545e-02 1.694639e+01 > Total dipole moment: 28 6.690301e+00 -1.782816e-01 -3.426704e-03 6.692677e+00 1.700505e+01 -4.531468e-01 -8.709814e-03 1.701109e+01 > Total dipole moment: 29 6.740825e+00 -1.630735e-01 -1.437774e-02 6.742813e+00 1.713347e+01 -4.144915e-01 -3.654457e-02 1.713852e+01 > Total dipole moment: 30 6.722695e+00 -1.685660e-01 -1.558874e-02 6.724826e+00 1.708739e+01 -4.284522e-01 -3.962262e-02 1.709281e+01 > Total dipole moment: 31 5.753781e+00 -4.368307e-01 -2.097951e-01 5.774152e+00 1.462466e+01 -1.110313e+00 -5.332460e-01 1.467643e+01 > Total dipole moment: 32 6.027821e+00 6.573362e-02 2.255594e-02 6.028221e+00 1.532120e+01 1.670782e-01 5.733150e-02 1.532221e+01 > Total dipole moment: 33 6.039352e+00 -6.795832e-02 5.867569e-02 6.040019e+00 1.535050e+01 -1.727328e-01 1.491388e-01 1.535220e+01 > Total dipole moment: 34 5.404538e+00 -5.050404e-01 -2.381525e-01 5.433306e+00 1.373697e+01 -1.283685e+00 -6.053233e-01 1.381009e+01 > Total dipole moment: 35 5.402617e+00 -4.990509e-01 -2.417843e-01 5.431002e+00 1.373209e+01 -1.268461e+00 -6.145545e-01 1.380423e+01 > Total dipole moment: 36 5.750647e+00 3.208137e-01 -4.755934e-02 5.759786e+00 1.461669e+01 8.154273e-01 -1.208838e-01 1.463992e+01 > Total dipole moment: 37 5.777371e+00 -2.792107e-01 1.499745e-01 5.786058e+00 1.468461e+01 -7.096831e-01 3.811973e-01 1.470669e+01 > Total dipole moment: 38 5.789030e+00 -6.262524e-01 2.641888e-01 5.828796e+00 1.471425e+01 -1.591775e+00 6.715011e-01 1.481532e+01 > Total dipole moment: 39 5.736370e+00 6.742354e-01 -1.653377e-01 5.778224e+00 1.458040e+01 1.713736e+00 -4.202465e-01 1.468678e+01 > Total dipole moment: 40 6.102141e+00 -4.696255e-01 -2.169769e-01 6.124031e+00 1.551010e+01 -1.193669e+00 -5.515004e-01 1.556574e+01 > Total dipole moment: 41 6.509888e+00 -4.132614e-01 1.357737e-01 6.524405e+00 1.654649e+01 -1.050406e+00 3.451025e-01 1.658339e+01 > Total dipole moment: 42 6.359414e+00 6.354357e-02 9.260218e-03 6.359738e+00 1.616402e+01 1.615117e-01 2.353713e-02 1.616485e+01 > Total dipole moment: 43 7.431211e+00 -1.677515e-01 -3.160510e-02 7.433171e+00 1.888826e+01 -4.263820e-01 -8.033216e-02 1.889324e+01 > Total dipole moment: 44 7.494649e+00 -1.869551e-01 -3.113113e-03 7.496981e+00 1.904950e+01 -4.751925e-01 -7.912745e-03 1.905543e+01 > Total dipole moment: 45 7.480111e+00 -1.694633e-01 -8.113876e-03 7.482034e+00 1.901255e+01 -4.307328e-01 -2.062342e-02 1.901744e+01 > Total dipole moment: 46 5.350187e+00 -2.947002e-01 9.206318e-03 5.358305e+00 1.359882e+01 -7.490533e-01 2.340013e-02 1.361946e+01 > Total dipole moment: 47 5.753856e+00 -5.115598e-01 -2.413530e-01 5.781591e+00 1.462484e+01 -1.300256e+00 -6.134583e-01 1.469534e+01 > Total dipole moment: 48 6.306640e+00 -4.963800e-01 1.839808e-01 6.328819e+00 1.602988e+01 -1.261672e+00 4.676327e-01 1.608626e+01 > Total dipole moment: 49 6.101760e+00 2.909301e-01 -4.445540e-02 6.108853e+00 1.550913e+01 7.394707e-01 -1.129944e-01 1.552716e+01 < Electronic dipole moment: 0 -8.027512e-02 3.049770e-02 1.922056e-02 8.799793e-02 -2.040390e-01 7.751744e-02 4.885381e-02 2.236685e-01 < Electronic dipole moment: 1 -9.648398e-02 -1.235141e-03 6.420029e-02 1.158981e-01 -2.452379e-01 -3.139416e-03 1.631809e-01 2.945836e-01 < Electronic dipole moment: 2 -1.275463e-01 5.102629e-03 1.384111e-01 1.882863e-01 -3.241905e-01 1.296959e-02 3.518060e-01 4.785761e-01 < Electronic dipole moment: 3 -1.479316e-01 -2.801719e-03 5.588637e-02 1.581610e-01 -3.760048e-01 -7.121261e-03 1.420490e-01 4.020053e-01 < Electronic dipole moment: 4 9.383398e-02 1.438384e-01 -1.096844e-01 2.037767e-01 2.385022e-01 3.656008e-01 -2.787899e-01 5.179489e-01 < Electronic dipole moment: 5 5.574837e-02 1.313836e-01 -9.851416e-02 1.734202e-01 1.416983e-01 3.339438e-01 -2.503981e-01 4.407903e-01 < Electronic dipole moment: 6 -8.416080e-02 7.516105e-02 -2.511466e-02 1.155983e-01 -2.139155e-01 1.910404e-01 -6.383511e-02 2.938217e-01 < Electronic dipole moment: 7 -5.877547e-02 6.924180e-03 3.590049e-02 6.921955e-02 -1.493924e-01 1.759951e-02 9.124996e-02 1.759386e-01 < Electronic dipole moment: 8 -1.597923e-01 -3.078614e-02 7.289363e-02 1.783111e-01 -4.061516e-01 -7.825059e-02 1.852772e-01 4.532216e-01 < Electronic dipole moment: 9 7.116784e-02 6.614313e-02 1.039113e-02 9.771260e-02 1.808906e-01 1.681191e-01 2.641161e-02 2.483607e-01 < Electronic dipole moment: 10 -8.132029e-02 2.597144e-02 4.505217e-02 9.652566e-02 -2.066956e-01 6.601284e-02 1.145112e-01 2.453438e-01 < Electronic dipole moment: 11 -8.694680e-02 1.022965e-02 5.080131e-02 1.012184e-01 -2.209968e-01 2.600118e-02 1.291241e-01 2.572716e-01 < Electronic dipole moment: 12 1.973639e-02 2.239861e-02 6.315789e-03 3.051413e-02 5.016492e-02 5.693160e-02 1.605314e-02 7.755920e-02 < Electronic dipole moment: 13 7.174207e-02 7.899872e-02 -5.886232e-02 1.218708e-01 1.823502e-01 2.007948e-01 -1.496131e-01 3.097648e-01 < Electronic dipole moment: 14 7.809106e-02 1.226243e-01 -8.999820e-02 1.709813e-01 1.984877e-01 3.116800e-01 -2.287527e-01 4.345913e-01 < Electronic dipole moment: 15 1.233279e-01 1.114865e-01 -8.694123e-02 1.876107e-01 3.134683e-01 2.833706e-01 -2.209826e-01 4.768590e-01 < Electronic dipole moment: 16 -2.593154e-01 -5.331656e-02 1.520692e-01 3.053067e-01 -6.591141e-01 -1.355172e-01 3.865215e-01 7.760124e-01 < Electronic dipole moment: 17 -8.100425e-02 -6.095771e-02 6.282660e-03 1.015727e-01 -2.058923e-01 -1.549391e-01 1.596893e-02 2.581720e-01 < Electronic dipole moment: 18 1.884911e-02 1.475962e-01 -1.598076e-01 2.183539e-01 4.790967e-02 3.751523e-01 -4.061905e-01 5.550003e-01 < Electronic dipole moment: 19 4.223797e-02 3.136716e-02 -4.841765e-02 7.149974e-02 1.073582e-01 7.972738e-02 -1.230654e-01 1.817343e-01 < Electronic dipole moment: 20 -6.073649e-02 6.290912e-02 -3.971658e-02 9.604106e-02 -1.543768e-01 1.598991e-01 -1.009495e-01 2.441121e-01 < Electronic dipole moment: 21 7.031912e-03 2.488165e-02 -2.397833e-02 3.526336e-02 1.787334e-02 6.324285e-02 -6.094685e-02 8.963054e-02 < Electronic dipole moment: 22 -3.452093e-01 -4.387527e-02 1.116387e-01 3.654554e-01 -8.774346e-01 -1.115198e-01 2.837574e-01 9.288953e-01 < Electronic dipole moment: 23 -1.572453e-01 -6.248927e-03 1.025646e-01 1.878420e-01 -3.996778e-01 -1.588319e-02 2.606932e-01 4.774469e-01 < Electronic dipole moment: 24 -3.699779e-01 -4.934361e-02 1.586037e-01 4.055534e-01 -9.403902e-01 -1.254190e-01 4.031304e-01 1.030814e+00 < Electronic dipole moment: 25 -2.766630e-01 -3.422898e-02 1.505561e-01 3.168299e-01 -7.032073e-01 -8.700142e-02 3.826755e-01 8.053014e-01 < Electronic dipole moment: 26 -2.698575e-01 -4.564663e-02 6.419815e-02 2.811194e-01 -6.859096e-01 -1.160222e-01 1.631755e-01 7.145343e-01 < Electronic dipole moment: 27 -1.619987e-01 -4.659619e-02 7.166083e-02 1.831668e-01 -4.117598e-01 -1.184357e-01 1.821437e-01 4.655636e-01 < Electronic dipole moment: 28 -1.267060e-01 1.160943e-01 -9.872912e-02 1.981912e-01 -3.220546e-01 2.950824e-01 -2.509444e-01 5.037518e-01 < Electronic dipole moment: 29 -6.506981e-02 1.135886e-01 -7.553356e-02 1.511350e-01 -1.653910e-01 2.887135e-01 -1.919872e-01 3.841468e-01 < Electronic dipole moment: 30 -1.686711e-01 4.817327e-02 1.352914e-02 1.759365e-01 -4.287194e-01 1.224443e-01 3.438765e-02 4.471861e-01 < Electronic dipole moment: 31 -1.388076e-01 2.798232e-02 5.739856e-02 1.527913e-01 -3.528139e-01 7.112397e-02 1.458926e-01 3.883567e-01 < Electronic dipole moment: 32 -1.181697e-01 3.284049e-02 1.506059e-02 1.235694e-01 -3.003576e-01 8.347222e-02 3.828020e-02 3.140823e-01 < Electronic dipole moment: 33 -7.536761e-02 4.288980e-02 -3.478216e-02 9.343238e-02 -1.915654e-01 1.090150e-01 -8.840746e-02 2.374815e-01 < Electronic dipole moment: 34 -7.040616e-02 7.470087e-02 -2.362906e-02 1.053356e-01 -1.789546e-01 1.898707e-01 -6.005910e-02 2.677363e-01 < Electronic dipole moment: 35 -1.164441e-01 5.965303e-02 -2.497410e-02 1.331969e-01 -2.959714e-01 1.516229e-01 -6.347784e-02 3.385528e-01 < Electronic dipole moment: 36 -2.539349e-01 -9.052095e-02 2.839155e-01 3.915163e-01 -6.454383e-01 -2.300813e-01 7.216414e-01 9.951354e-01 < Electronic dipole moment: 37 -1.322170e-01 -3.052534e-02 1.916073e-01 2.347903e-01 -3.360622e-01 -7.758768e-02 4.870172e-01 5.967775e-01 < Electronic dipole moment: 38 2.794140e-02 -6.627422e-02 6.951717e-02 1.000282e-01 7.101997e-02 -1.684523e-01 1.766951e-01 2.542463e-01 < Electronic dipole moment: 39 7.410674e-02 1.490617e-01 -7.105310e-02 1.809966e-01 1.883606e-01 3.788772e-01 -1.805990e-01 4.600475e-01 < Electronic dipole moment: 40 8.109058e-02 2.013965e-02 8.295397e-02 1.177397e-01 2.061117e-01 5.118990e-02 2.108480e-01 2.992646e-01 < Electronic dipole moment: 41 -1.019493e-02 5.736119e-02 6.567962e-02 8.779553e-02 -2.591294e-02 1.457976e-01 1.669410e-01 2.231540e-01 < Electronic dipole moment: 42 1.497096e-01 3.231679e-02 2.461023e-02 1.551226e-01 3.805240e-01 8.214110e-02 6.255298e-02 3.942823e-01 < Electronic dipole moment: 43 -3.188025e-01 -6.542948e-02 1.537094e-01 3.599203e-01 -8.103153e-01 -1.663052e-01 3.906904e-01 9.148263e-01 < Electronic dipole moment: 44 -4.765719e-01 -9.660892e-02 2.562923e-01 5.496725e-01 -1.211325e+00 -2.455554e-01 6.514303e-01 1.397128e+00 < Electronic dipole moment: 45 -2.574148e-01 -9.583028e-02 8.122258e-02 2.864314e-01 -6.542834e-01 -2.435763e-01 2.064472e-01 7.280362e-01 < Electronic dipole moment: 46 -1.746324e-01 1.171732e-01 -7.881017e-02 2.245820e-01 -4.438713e-01 2.978246e-01 -2.003155e-01 5.708306e-01 < Electronic dipole moment: 47 -2.809826e-01 -4.176961e-02 1.513435e-01 3.218708e-01 -7.141867e-01 -1.061678e-01 3.846768e-01 8.181140e-01 < Electronic dipole moment: 48 -4.454142e-02 8.388723e-03 -3.009007e-02 5.440332e-02 -1.132130e-01 2.132201e-02 -7.648134e-02 1.382795e-01 < Electronic dipole moment: 49 -2.606788e-01 2.891297e-02 5.794985e-02 2.686030e-01 -6.625796e-01 7.348947e-02 1.472938e-01 6.827210e-01 > Electronic dipole moment: 0 6.756124e+00 -1.421992e-01 4.207824e-02 6.757752e+00 1.717236e+01 -3.614343e-01 1.069522e-01 1.717649e+01 > Electronic dipole moment: 1 6.756256e+00 -1.422016e-01 4.207998e-02 6.757883e+00 1.717269e+01 -3.614404e-01 1.069567e-01 1.717683e+01 > Electronic dipole moment: 2 6.762847e+00 -1.423224e-01 4.216721e-02 6.764475e+00 1.718944e+01 -3.617475e-01 1.071784e-01 1.719359e+01 > Electronic dipole moment: 3 6.757976e+00 -1.422504e-01 4.211996e-02 6.759604e+00 1.717707e+01 -3.615646e-01 1.070583e-01 1.718120e+01 > Electronic dipole moment: 4 7.857697e+00 -1.624778e-01 5.668297e-02 7.859581e+00 1.997228e+01 -4.129774e-01 1.440738e-01 1.997707e+01 > Electronic dipole moment: 5 7.927212e+00 -1.919482e-01 7.786197e-02 7.929918e+00 2.014897e+01 -4.878837e-01 1.979054e-01 2.015584e+01 > Electronic dipole moment: 6 7.910916e+00 -1.755502e-01 7.325711e-02 7.913202e+00 2.010755e+01 -4.462042e-01 1.862010e-01 2.011336e+01 > Electronic dipole moment: 7 6.759536e+00 -1.423707e-01 4.206340e-02 6.761166e+00 1.718103e+01 -3.618703e-01 1.069145e-01 1.718517e+01 > Electronic dipole moment: 8 6.764914e+00 -1.424656e-01 4.197645e-02 6.766545e+00 1.719470e+01 -3.621116e-01 1.066935e-01 1.719884e+01 > Electronic dipole moment: 9 6.752188e+00 -1.444839e-01 4.056421e-02 6.753855e+00 1.716235e+01 -3.672415e-01 1.031040e-01 1.716659e+01 > Electronic dipole moment: 10 6.758978e+00 -1.423133e-01 4.215833e-02 6.760608e+00 1.717961e+01 -3.617243e-01 1.071558e-01 1.718375e+01 > Electronic dipole moment: 11 6.758754e+00 -1.422300e-01 4.213982e-02 6.760381e+00 1.717904e+01 -3.615126e-01 1.071088e-01 1.718318e+01 > Electronic dipole moment: 12 6.723168e+00 -1.484884e-01 4.467680e-02 6.724956e+00 1.708859e+01 -3.774200e-01 1.135571e-01 1.709314e+01 > Electronic dipole moment: 13 6.662942e+00 -3.970158e-01 -1.483938e-01 6.676409e+00 1.693551e+01 -1.009114e+00 -3.771796e-01 1.696974e+01 > Electronic dipole moment: 14 6.756797e+00 -1.418451e-01 4.140330e-02 6.758412e+00 1.717407e+01 -3.605343e-01 1.052367e-01 1.717817e+01 > Electronic dipole moment: 15 6.759651e+00 -1.412542e-01 3.878708e-02 6.761238e+00 1.718132e+01 -3.590325e-01 9.858694e-02 1.718536e+01 > Electronic dipole moment: 16 6.677512e+00 9.199430e-02 -7.533798e-02 6.678571e+00 1.697255e+01 2.338262e-01 -1.914901e-01 1.697524e+01 > Electronic dipole moment: 17 6.756044e+00 -1.497096e-01 4.252563e-02 6.757836e+00 1.717215e+01 -3.805240e-01 1.080894e-01 1.717671e+01 > Electronic dipole moment: 18 6.755876e+00 -1.416671e-01 4.163136e-02 6.757489e+00 1.717173e+01 -3.600820e-01 1.058164e-01 1.717583e+01 > Electronic dipole moment: 19 6.758257e+00 -1.411621e-01 4.117395e-02 6.759856e+00 1.717778e+01 -3.587982e-01 1.046538e-01 1.718184e+01 > Electronic dipole moment: 20 6.754274e+00 -1.445266e-01 4.178819e-02 6.755949e+00 1.716766e+01 -3.673500e-01 1.062150e-01 1.717191e+01 > Electronic dipole moment: 21 6.903469e+00 -4.546200e-01 2.362077e-01 6.922453e+00 1.754687e+01 -1.155529e+00 6.003802e-01 1.759512e+01 > Electronic dipole moment: 22 6.598364e+00 -1.859566e-01 -2.385591e-02 6.601027e+00 1.677137e+01 -4.726547e-01 -6.063568e-02 1.677814e+01 > Electronic dipole moment: 23 6.575138e+00 -5.736178e-01 3.107894e-01 6.607425e+00 1.671234e+01 -1.457991e+00 7.899481e-01 1.679440e+01 > Electronic dipole moment: 24 6.532587e+00 5.375675e-01 -8.351023e-02 6.555199e+00 1.660418e+01 1.366361e+00 -2.122619e-01 1.666166e+01 > Electronic dipole moment: 25 5.035287e+00 -2.595070e-01 6.390534e-02 5.042375e+00 1.279843e+01 -6.596012e-01 1.624312e-01 1.281644e+01 > Electronic dipole moment: 26 6.581399e+00 -1.971633e-01 -4.154453e-02 6.584483e+00 1.672825e+01 -5.011392e-01 -1.055957e-01 1.673609e+01 > Electronic dipole moment: 27 6.674310e+00 -1.693702e-01 2.156129e-02 6.676494e+00 1.696441e+01 -4.304961e-01 5.480336e-02 1.696996e+01 > Electronic dipole moment: 28 6.700142e+00 -1.591532e-01 5.198353e-02 6.702234e+00 1.703007e+01 -4.045272e-01 1.321290e-01 1.703538e+01 > Electronic dipole moment: 29 6.750666e+00 -1.439451e-01 4.103250e-02 6.752325e+00 1.715849e+01 -3.658720e-01 1.042942e-01 1.716270e+01 > Electronic dipole moment: 30 6.732536e+00 -1.494376e-01 3.982150e-02 6.734312e+00 1.711240e+01 -3.798326e-01 1.012162e-01 1.711692e+01 > Electronic dipole moment: 31 5.763622e+00 -4.177023e-01 -1.543848e-01 5.780800e+00 1.464967e+01 -1.061693e+00 -3.924072e-01 1.469333e+01 > Electronic dipole moment: 32 6.037662e+00 8.486202e-02 7.796618e-02 6.038761e+00 1.534621e+01 2.156978e-01 1.981703e-01 1.534900e+01 > Electronic dipole moment: 33 6.049193e+00 -4.882992e-02 1.140859e-01 6.050465e+00 1.537552e+01 -1.241133e-01 2.899776e-01 1.537875e+01 > Electronic dipole moment: 34 5.414379e+00 -4.859120e-01 -1.827422e-01 5.439210e+00 1.376198e+01 -1.235065e+00 -4.644845e-01 1.382510e+01 > Electronic dipole moment: 35 5.412458e+00 -4.799226e-01 -1.863740e-01 5.436889e+00 1.375710e+01 -1.219842e+00 -4.737157e-01 1.381920e+01 > Electronic dipole moment: 36 5.760488e+00 3.399421e-01 7.850901e-03 5.770516e+00 1.464170e+01 8.640469e-01 1.995500e-02 1.466719e+01 > Electronic dipole moment: 37 5.787212e+00 -2.600824e-01 2.053848e-01 5.796693e+00 1.470963e+01 -6.610635e-01 5.220361e-01 1.473373e+01 > Electronic dipole moment: 38 5.798871e+00 -6.071240e-01 3.195990e-01 5.839319e+00 1.473926e+01 -1.543156e+00 8.123399e-01 1.484207e+01 > Electronic dipole moment: 39 5.746211e+00 6.933638e-01 -1.099274e-01 5.788936e+00 1.460542e+01 1.762355e+00 -2.794077e-01 1.471401e+01 > Electronic dipole moment: 40 6.111982e+00 -4.504971e-01 -1.615667e-01 6.130692e+00 1.553511e+01 -1.145050e+00 -4.106616e-01 1.558267e+01 > Electronic dipole moment: 41 6.519729e+00 -3.941330e-01 1.911840e-01 6.534428e+00 1.657150e+01 -1.001786e+00 4.859413e-01 1.660886e+01 > Electronic dipole moment: 42 6.369255e+00 8.267196e-02 6.467045e-02 6.370120e+00 1.618904e+01 2.101312e-01 1.643759e-01 1.619123e+01 > Electronic dipole moment: 43 7.441052e+00 -1.486231e-01 2.380514e-02 7.442574e+00 1.891327e+01 -3.777624e-01 6.050664e-02 1.891714e+01 > Electronic dipole moment: 44 7.504490e+00 -1.678267e-01 5.229712e-02 7.506548e+00 1.907451e+01 -4.265730e-01 1.329261e-01 1.907975e+01 > Electronic dipole moment: 45 7.489952e+00 -1.503349e-01 4.729636e-02 7.491610e+00 1.903756e+01 -3.821133e-01 1.202154e-01 1.904178e+01 > Electronic dipole moment: 46 5.360028e+00 -2.755718e-01 6.461655e-02 5.367496e+00 1.362383e+01 -7.004338e-01 1.642389e-01 1.364282e+01 > Electronic dipole moment: 47 5.763697e+00 -4.924314e-01 -1.859428e-01 5.787682e+00 1.464986e+01 -1.251636e+00 -4.726195e-01 1.471082e+01 > Electronic dipole moment: 48 6.316481e+00 -4.772516e-01 2.393910e-01 6.339007e+00 1.605490e+01 -1.213053e+00 6.084715e-01 1.611215e+01 > Electronic dipole moment: 49 6.111601e+00 3.100585e-01 1.095484e-02 6.119471e+00 1.553414e+01 7.880902e-01 2.784442e-02 1.555415e+01 < Transition dipole moment: 0 -> 1 1.364698e-01 1.746509e-01 -4.398992e-02 2.259692e-01 3.468716e-01 4.439185e-01 -1.118112e-01 5.743564e-01 < Transition dipole moment: 0 -> 2 -1.698944e-02 1.313254e-01 -1.330014e+00 1.336590e+00 -4.318286e-02 3.337959e-01 -3.380560e+00 3.397274e+00 < Transition dipole moment: 0 -> 3 2.010590e-01 1.325895e+00 1.562664e-01 1.350127e+00 5.110410e-01 3.370091e+00 3.971897e-01 3.431681e+00 < Transition dipole moment: 0 -> 4 -2.485364e-03 1.025831e-02 -2.355017e-01 2.357381e-01 -6.317167e-03 2.607402e-02 -5.985858e-01 5.991867e-01 < Transition dipole moment: 0 -> 5 1.046712e-01 -1.080273e-01 3.101857e-01 3.447335e-01 2.660477e-01 -2.745781e-01 7.884137e-01 8.762252e-01 < Transition dipole moment: 0 -> 6 3.523536e-02 -2.201235e-04 5.020293e-02 6.133444e-02 8.955937e-02 -5.594984e-04 1.276032e-01 1.558966e-01 < Transition dipole moment: 0 -> 7 3.973330e-03 -6.170993e-02 1.100428e-01 1.262273e-01 1.009920e-02 -1.568510e-01 2.797010e-01 3.208378e-01 < Transition dipole moment: 0 -> 8 1.531264e+00 -2.849782e-01 -1.519460e-01 1.564951e+00 3.892087e+00 -7.243424e-01 -3.862083e-01 3.977709e+00 < Transition dipole moment: 0 -> 9 8.119554e-02 -3.790782e-02 6.916499e-01 6.974305e-01 2.063785e-01 -9.635208e-02 1.757999e+00 1.772692e+00 < Transition dipole moment: 0 -> 10 -1.202139e-01 -4.101033e-01 -6.488585e-02 4.322572e-01 -3.055533e-01 -1.042379e+00 -1.649234e-01 1.098688e+00 < Transition dipole moment: 0 -> 11 1.945035e-01 4.676253e-01 2.137373e-02 5.069140e-01 4.943788e-01 1.188585e+00 5.432663e-02 1.288447e+00 < Transition dipole moment: 0 -> 12 -4.369551e-02 -6.816505e-02 -2.089744e-01 2.241117e-01 -1.110629e-01 -1.732583e-01 -5.311599e-01 5.696352e-01 < Transition dipole moment: 0 -> 13 5.302183e-03 -5.382987e-02 7.016059e-02 8.859050e-02 1.347681e-02 -1.368219e-01 1.783305e-01 2.251746e-01 < Transition dipole moment: 0 -> 14 -6.522934e-03 -4.894998e-03 -7.048870e-03 1.077944e-02 -1.657965e-02 -1.244185e-02 -1.791644e-02 2.739860e-02 < Transition dipole moment: 0 -> 15 2.542302e-03 4.857723e-04 -3.904900e-03 4.684818e-03 6.461887e-03 1.234710e-03 -9.925268e-03 1.190762e-02 < Transition dipole moment: 0 -> 16 -2.772324e-02 8.787559e-02 -6.050335e-01 6.120100e-01 -7.046547e-02 2.233575e-01 -1.537842e+00 1.555575e+00 < Transition dipole moment: 0 -> 17 4.621473e-02 -6.474931e-01 -6.995101e-02 6.528984e-01 1.174661e-01 -1.645764e+00 -1.777978e-01 1.659502e+00 < Transition dipole moment: 0 -> 18 3.687275e-02 1.116367e-01 -7.515386e-02 1.395366e-01 9.372119e-02 2.837523e-01 -1.910221e-01 3.546667e-01 < Transition dipole moment: 0 -> 19 -1.488250e-01 -1.255562e-01 1.247294e-01 2.312372e-01 -3.782754e-01 -3.191320e-01 3.170305e-01 5.877464e-01 < Transition dipole moment: 0 -> 20 1.781128e-02 4.611498e-02 -1.693679e-02 5.225599e-02 4.527177e-02 1.172126e-01 -4.304904e-02 1.328215e-01 < Transition dipole moment: 0 -> 21 3.788098e-01 7.685844e-02 6.629958e-02 3.921731e-01 9.628388e-01 1.953547e-01 1.685167e-01 9.968048e-01 < Transition dipole moment: 0 -> 22 -1.915397e-02 2.415978e-02 -2.744710e-02 4.127848e-02 -4.868454e-02 6.140806e-02 -6.976358e-02 1.049194e-01 < Transition dipole moment: 0 -> 23 -3.029631e-02 -2.507833e-03 1.395145e-02 3.344844e-02 -7.700555e-02 -6.374276e-03 3.546105e-02 8.501748e-02 < Transition dipole moment: 0 -> 24 -8.236095e-03 5.232124e-02 -2.409036e-01 2.466574e-01 -2.093407e-02 1.329873e-01 -6.123159e-01 6.269407e-01 < Transition dipole moment: 0 -> 25 3.302763e-03 -9.108695e-02 6.337275e-02 1.110128e-01 8.394789e-03 -2.315200e-01 1.610775e-01 2.821665e-01 < Transition dipole moment: 0 -> 26 1.238053e-02 -1.765773e-01 -1.025293e-01 2.045607e-01 3.146816e-02 -4.488148e-01 -2.606035e-01 5.199415e-01 < Transition dipole moment: 0 -> 27 1.244304e-02 4.744415e-02 1.384245e-01 1.468575e-01 3.162707e-02 1.205910e-01 3.518400e-01 3.732745e-01 < Transition dipole moment: 0 -> 28 -2.316257e-02 -4.102820e-02 7.120758e-01 7.136328e-01 -5.887340e-02 -1.042833e-01 1.809916e+00 1.813874e+00 < Transition dipole moment: 0 -> 29 -8.398337e-02 5.719070e-01 5.060743e-02 5.802516e-01 -2.134645e-01 1.453643e+00 1.286313e-01 1.474853e+00 < Transition dipole moment: 0 -> 30 1.053311e-01 2.676526e-01 2.051009e-01 3.532689e-01 2.677251e-01 6.803051e-01 5.213145e-01 8.979201e-01 < Transition dipole moment: 0 -> 31 -5.839700e-02 -1.303131e-02 1.025999e-01 1.187719e-01 -1.484304e-01 -3.312229e-02 2.607830e-01 3.018881e-01 < Transition dipole moment: 0 -> 32 -6.527838e-02 -1.141576e-01 -4.191125e-03 1.315705e-01 -1.659211e-01 -2.901597e-01 -1.065278e-02 3.344188e-01 < Transition dipole moment: 0 -> 33 -2.076238e-02 -2.278492e-01 1.003178e-01 2.498199e-01 -5.277271e-02 -5.791350e-01 2.549826e-01 6.349790e-01 < Transition dipole moment: 0 -> 34 2.807412e-02 3.410804e-01 -3.377240e-02 3.438962e-01 7.135730e-02 8.669402e-01 -8.584089e-02 8.740972e-01 < Transition dipole moment: 0 -> 35 3.808621e-03 -1.985920e-02 -2.447523e-01 2.455862e-01 9.680551e-03 -5.047705e-02 -6.220985e-01 6.242180e-01 < Transition dipole moment: 0 -> 36 -1.945532e-01 -3.241820e-03 6.606121e-03 1.946923e-01 -4.945050e-01 -8.239885e-03 1.679109e-02 4.948586e-01 < Transition dipole moment: 0 -> 37 -1.093204e-01 -3.383395e-03 1.615427e-02 1.105593e-01 -2.778649e-01 -8.599734e-03 4.106007e-02 2.810138e-01 < Transition dipole moment: 0 -> 38 9.369438e-02 9.886257e-03 -2.856662e-04 9.421495e-02 2.381474e-01 2.512836e-02 -7.260913e-04 2.394706e-01 < Transition dipole moment: 0 -> 39 1.042980e+00 -3.753337e-02 -5.848067e-03 1.043672e+00 2.650992e+00 -9.540034e-02 -1.486431e-02 2.652750e+00 < Transition dipole moment: 0 -> 40 -4.134261e-03 5.797808e-03 1.067901e-02 1.283542e-02 -1.050825e-02 1.473656e-02 2.714334e-02 3.262438e-02 < Transition dipole moment: 0 -> 41 1.142874e-01 -6.372588e-03 6.848099e-04 1.144670e-01 2.904897e-01 -1.619751e-02 1.740613e-03 2.909462e-01 < Transition dipole moment: 0 -> 42 -1.079389e-01 1.128958e-02 3.020465e-03 1.085698e-01 -2.743535e-01 2.869525e-02 7.677257e-03 2.759568e-01 < Transition dipole moment: 0 -> 43 1.040200e+00 -1.188456e-02 2.902390e-03 1.040272e+00 2.643925e+00 -3.020755e-02 7.377140e-03 2.644108e+00 < Transition dipole moment: 0 -> 44 -4.213760e-02 1.107239e-02 -2.404187e-01 2.443344e-01 -1.071031e-01 2.814321e-02 -6.110834e-01 6.210363e-01 < Transition dipole moment: 0 -> 45 -1.891106e-01 -2.160200e-01 -2.991074e-02 2.886557e-01 -4.806714e-01 -5.490681e-01 -7.602554e-02 7.336897e-01 < Transition dipole moment: 0 -> 46 8.396261e-02 9.616282e-04 -5.318289e-02 9.939349e-02 2.134117e-01 2.444216e-03 -1.351775e-01 2.526331e-01 < Transition dipole moment: 0 -> 47 -7.182366e-01 4.978874e-02 -1.365700e-03 7.199615e-01 -1.825576e+00 1.265504e-01 -3.471263e-03 1.829960e+00 < Transition dipole moment: 0 -> 48 -2.866550e-01 1.118053e-02 2.017405e-02 2.875815e-01 -7.286046e-01 2.841808e-02 5.127733e-02 7.309593e-01 < Transition dipole moment: 0 -> 49 -5.795545e-02 2.694201e-02 -1.664950e-03 6.393339e-02 -1.473081e-01 6.847978e-02 -4.231882e-03 1.625025e-01 > Transition dipole moment: 0 -> 1 -1.200714e-02 3.166038e-04 -5.972860e-05 1.201147e-02 -3.051912e-02 8.047268e-04 -1.518150e-04 3.053011e-02 > Transition dipole moment: 0 -> 2 -8.559310e-02 2.039932e-03 -2.513038e-04 8.561778e-02 -2.175560e-01 5.184990e-03 -6.387507e-04 2.176187e-01 > Transition dipole moment: 0 -> 3 -2.766223e-02 8.627823e-05 -4.619823e-03 2.804548e-02 -7.031038e-02 2.192974e-04 -1.174242e-02 7.128452e-02 > Transition dipole moment: 0 -> 4 -1.097751e+00 2.735749e-02 -1.134463e-02 1.098150e+00 -2.790205e+00 6.953582e-02 -2.883519e-02 2.791220e+00 > Transition dipole moment: 0 -> 5 1.310859e-01 -1.399064e-01 8.277832e-02 2.088290e-01 3.331872e-01 -3.556066e-01 2.104015e-01 5.307905e-01 > Transition dipole moment: 0 -> 6 5.032521e-02 -9.350467e-02 -1.292391e-01 1.672678e-01 1.279139e-01 -2.376652e-01 -3.284932e-01 4.251523e-01 > Transition dipole moment: 0 -> 7 -6.424130e-02 1.190523e-03 1.492478e-03 6.426966e-02 -1.632851e-01 3.026007e-03 3.793503e-03 1.633572e-01 > Transition dipole moment: 0 -> 8 -8.223030e-02 -5.050878e-04 -5.601488e-03 8.242241e-02 -2.090086e-01 -1.283805e-03 -1.423756e-02 2.094969e-01 > Transition dipole moment: 0 -> 9 2.721425e-02 -4.651383e-03 5.126741e-03 2.808085e-02 6.917173e-02 -1.182264e-02 1.303088e-02 7.137441e-02 > Transition dipole moment: 0 -> 10 1.241828e-03 -5.001113e-03 4.171158e-03 6.629617e-03 3.156412e-03 -1.271156e-02 1.060203e-02 1.685081e-02 > Transition dipole moment: 0 -> 11 2.213255e-03 -2.546052e-03 -6.122652e-03 6.990547e-03 5.625533e-03 -6.471419e-03 -1.556223e-02 1.776820e-02 > Transition dipole moment: 0 -> 12 1.716940e-03 -3.624214e-03 -4.605858e-02 4.623284e-02 4.364027e-03 -9.211835e-03 -1.170693e-01 1.175122e-01 > Transition dipole moment: 0 -> 13 1.421333e-01 6.729193e-01 -1.168321e-01 6.976188e-01 3.612669e-01 1.710391e+00 -2.969576e-01 1.773171e+00 > Transition dipole moment: 0 -> 14 -4.981425e-03 4.954855e-02 -1.200879e-02 5.122582e-02 -1.266152e-02 1.259399e-01 -3.052331e-02 1.302031e-01 > Transition dipole moment: 0 -> 15 -1.597742e-02 1.044420e-01 -1.598024e-02 1.068587e-01 -4.061056e-02 2.654652e-01 -4.061772e-02 2.716077e-01 > Transition dipole moment: 0 -> 16 -2.194267e-01 1.474070e-01 1.417420e-01 2.999462e-01 -5.577272e-01 3.746713e-01 3.602724e-01 7.623873e-01 > Transition dipole moment: 0 -> 17 -1.373020e-02 1.940587e-02 3.974638e-02 4.631286e-02 -3.489870e-02 4.932482e-02 1.010252e-01 1.177156e-01 > Transition dipole moment: 0 -> 18 -8.541901e-04 -8.964665e-03 3.465374e-03 9.649025e-03 -2.171135e-03 -2.278591e-02 8.808103e-03 2.452538e-02 > Transition dipole moment: 0 -> 19 -1.101481e-02 1.692291e-02 -4.450924e-03 2.067660e-02 -2.799686e-02 4.301376e-02 -1.131312e-02 5.255468e-02 > Transition dipole moment: 0 -> 20 1.327360e-02 5.074347e-03 1.824120e-02 2.312313e-02 3.373814e-02 1.289771e-02 4.636453e-02 5.877314e-02 > Transition dipole moment: 0 -> 21 7.279124e-03 -8.383831e-02 2.492984e-01 2.631189e-01 1.850169e-02 -2.130958e-01 6.336535e-01 6.687816e-01 > Transition dipole moment: 0 -> 22 4.265132e-01 -2.634259e-02 3.568694e-02 4.288135e-01 1.084089e+00 -6.695620e-02 9.070718e-02 1.089935e+00 > Transition dipole moment: 0 -> 23 -4.711611e-02 -2.382577e-03 1.091462e-01 1.189054e-01 -1.197572e-01 -6.055908e-03 2.774221e-01 3.022275e-01 > Transition dipole moment: 0 -> 24 -5.287386e-02 7.173322e-02 4.458733e-02 9.964602e-02 -1.343920e-01 1.823277e-01 1.133297e-01 2.532750e-01 > Transition dipole moment: 0 -> 25 -5.561591e-02 -1.796878e-03 -1.620015e-02 5.795518e-02 -1.413616e-01 -4.567209e-03 -4.117667e-02 1.473074e-01 > Transition dipole moment: 0 -> 26 3.030328e-01 -4.848869e-02 -1.736672e-04 3.068877e-01 7.702328e-01 -1.232460e-01 -4.414181e-04 7.800310e-01 > Transition dipole moment: 0 -> 27 -5.732421e-02 -1.056791e-02 -3.790322e-03 5.841328e-02 -1.457036e-01 -2.686094e-02 -9.634040e-03 1.484718e-01 > Transition dipole moment: 0 -> 28 2.169526e-02 -1.414029e-02 -8.436752e-02 8.825254e-02 5.514385e-02 -3.594103e-02 -2.144409e-01 2.243156e-01 > Transition dipole moment: 0 -> 29 2.172894e-02 1.223962e-03 -1.100423e-02 2.438725e-02 5.522947e-02 3.111002e-03 -2.796998e-02 6.198622e-02 > Transition dipole moment: 0 -> 30 3.166471e-02 8.599323e-03 2.248102e-02 3.977435e-02 8.048369e-02 2.185730e-02 5.714108e-02 1.010963e-01 > Transition dipole moment: 0 -> 31 3.328608e-01 1.789282e-04 1.208541e-02 3.330802e-01 8.460479e-01 4.547903e-04 3.071807e-02 8.466055e-01 > Transition dipole moment: 0 -> 32 -2.458673e-02 5.372509e-02 -3.993581e-02 7.131452e-02 -6.249324e-02 1.365556e-01 -1.015067e-01 1.812635e-01 > Transition dipole moment: 0 -> 33 -7.451170e-02 3.326608e-02 6.990798e-02 1.074512e-01 -1.893899e-01 8.455395e-02 1.776884e-01 2.731137e-01 > Transition dipole moment: 0 -> 34 1.454598e-02 6.216918e-03 1.217343e-01 1.227578e-01 3.697221e-02 1.580183e-02 3.094178e-01 3.120192e-01 > Transition dipole moment: 0 -> 35 2.385017e-02 4.175860e-02 8.100839e-03 4.876715e-02 6.062110e-02 1.061398e-01 2.059028e-02 1.239538e-01 > Transition dipole moment: 0 -> 36 -2.711907e-02 -9.792680e-03 1.310970e-02 3.167341e-02 -6.892981e-02 -2.489051e-02 3.332154e-02 8.050578e-02 > Transition dipole moment: 0 -> 37 6.399381e-02 2.911628e-02 -2.958363e-03 7.036844e-02 1.626561e-01 7.400623e-02 -7.519411e-03 1.788588e-01 > Transition dipole moment: 0 -> 38 -6.913759e-03 -5.170018e-04 1.564571e-02 1.711302e-02 -1.757303e-02 -1.314088e-03 3.976743e-02 4.349697e-02 > Transition dipole moment: 0 -> 39 3.645328e-02 -1.441891e-02 2.420786e-03 3.927604e-02 9.265502e-02 -3.664923e-02 6.153025e-03 9.982975e-02 > Transition dipole moment: 0 -> 40 -6.434253e-01 -2.616913e-02 -1.592914e-02 6.441542e-01 -1.635424e+00 -6.651531e-02 -4.048784e-02 1.637277e+00 > Transition dipole moment: 0 -> 41 -1.200121e-02 -1.147101e-02 -1.657726e-01 1.666018e-01 -3.050403e-02 -2.915640e-02 -4.213519e-01 4.234596e-01 > Transition dipole moment: 0 -> 42 2.293322e-01 -1.492877e-01 -1.273742e-01 3.018349e-01 5.829045e-01 -3.794515e-01 -3.237531e-01 7.671879e-01 > Transition dipole moment: 0 -> 43 3.880953e-01 -1.247294e-02 2.141864e-02 3.888860e-01 9.864401e-01 -3.170305e-02 5.444077e-02 9.884498e-01 > Transition dipole moment: 0 -> 44 -1.305396e-02 1.110183e-01 -1.002028e-01 1.501202e-01 -3.317986e-02 2.821804e-01 -2.546903e-01 3.815676e-01 > Transition dipole moment: 0 -> 45 -1.199186e-02 1.076763e-01 1.159714e-01 1.587053e-01 -3.048026e-02 2.736859e-01 2.947700e-01 4.033887e-01 > Transition dipole moment: 0 -> 46 -4.733025e-02 9.260858e-02 5.010827e-01 5.117620e-01 -1.203015e-01 2.353876e-01 1.273625e+00 1.300770e+00 > Transition dipole moment: 0 -> 47 -4.369553e-01 -2.979710e-02 -1.727019e-02 4.383105e-01 -1.110630e+00 -7.573670e-02 -4.389646e-02 1.114074e+00 > Transition dipole moment: 0 -> 48 3.953597e-02 -1.351097e-02 -1.320065e-01 1.384607e-01 1.004904e-01 -3.434148e-02 -3.355271e-01 3.519320e-01 > Transition dipole moment: 0 -> 49 1.036153e-01 -1.400001e-01 -8.922844e-02 1.956984e-01 2.633640e-01 -3.558447e-01 -2.267961e-01 4.974159e-01 < Core repulsion: 2.189056e+01 5.956771e+02 > Core repulsion: 2.187415e+01 5.952307e+02 < (inc. core rep.): -1.185551e+01 -3.226074e+02 > (inc. core rep.): 3.870692e+00 1.053277e+02 < Atom coordinates: 0 C 1.220527e-03 4.081728e-02 -2.928698e-03 6.458752e-04 2.159958e-02 -1.549800e-03 < Atom coordinates: 1 C 2.824093e+00 -2.532313e-02 8.507548e-04 1.494446e+00 -1.340042e-02 4.502001e-04 < Atom coordinates: 2 H -6.601836e-01 1.970417e+00 -1.038971e-03 -3.493541e-01 1.042700e+00 -5.497999e-04 < Atom coordinates: 3 H -6.943877e-01 -9.805797e-01 -1.741477e+00 -3.674541e-01 -5.189004e-01 -9.215498e-01 < Atom coordinates: 4 H -6.979782e-01 -9.811466e-01 1.700848e+00 -3.693541e-01 -5.192004e-01 9.000502e-01 < Atom coordinates: 5 H 3.497284e+00 8.987406e-01 -1.669540e+00 1.850683e+00 4.755930e-01 -8.834823e-01 < Atom coordinates: 6 H 3.426518e+00 9.899775e-01 1.768651e+00 1.813235e+00 5.238735e-01 9.359300e-01 < Atom coordinates: 7 H 3.516111e+00 -1.962481e+00 -2.928698e-03 1.860646e+00 -1.038500e+00 -1.549800e-03 > Atom coordinates: 0 C 1.726483e-03 3.828884e-02 1.023135e-03 9.136155e-04 2.026158e-02 5.414196e-04 > Atom coordinates: 1 C 2.824599e+00 -2.785157e-02 4.802587e-03 1.494714e+00 -1.473842e-02 2.541420e-03 > Atom coordinates: 2 H -6.596777e-01 1.967888e+00 2.912861e-03 -3.490864e-01 1.041362e+00 1.541420e-03 > Atom coordinates: 3 H -6.938817e-01 -9.831081e-01 -1.737525e+00 -3.671864e-01 -5.202384e-01 -9.194586e-01 > Atom coordinates: 4 H -7.160905e-01 -9.951642e-01 1.622340e+00 -3.789388e-01 -5.266182e-01 8.585053e-01 > Atom coordinates: 5 H 3.501310e+00 9.831519e-01 -1.701053e+00 1.852814e+00 5.202616e-01 -9.001586e-01 > Atom coordinates: 6 H 3.427024e+00 9.874491e-01 1.772603e+00 1.813503e+00 5.225355e-01 9.380212e-01 > Atom coordinates: 7 H 3.516617e+00 -1.965010e+00 1.023135e-03 1.860914e+00 -1.039838e+00 5.414196e-04 < Energy of MO: 0 occ -1.268201e+00 -3.450978e+01 < Energy of MO: 1 occ -8.277445e-01 -2.252425e+01 < Energy of MO: 2 occ -5.659393e-01 -1.540012e+01 < Energy of MO: 3 occ -5.647861e-01 -1.536873e+01 < Energy of MO: 4 occ -4.990053e-01 -1.357873e+01 < Energy of MO: 5 occ -4.415262e-01 -1.201464e+01 < Energy of MO: 6 occ -4.376770e-01 -1.190989e+01 < Energy of MO: 7 unocc 1.453705e-01 3.955765e+00 < Energy of MO: 8 unocc 1.475806e-01 4.015903e+00 < Energy of MO: 9 unocc 1.506015e-01 4.098107e+00 < Energy of MO: 10 unocc 1.538925e-01 4.187661e+00 < Energy of MO: 11 unocc 1.733310e-01 4.716614e+00 < Energy of MO: 12 unocc 1.801290e-01 4.901600e+00 < Energy of MO: 13 unocc 1.834543e-01 4.992086e+00 > Energy of MO: 0 occ -3.485948e+00 -9.485823e+01 > Energy of MO: 1 occ -3.045338e+00 -8.286852e+01 > Energy of MO: 2 occ -2.765654e+00 -7.525787e+01 > Energy of MO: 3 occ -2.763433e+00 -7.519745e+01 > Energy of MO: 4 occ -2.667620e+00 -7.259021e+01 > Energy of MO: 5 occ -2.609859e+00 -7.101845e+01 > Energy of MO: 6 occ -2.548502e+00 -6.934884e+01 > Energy of MO: 7 unocc -2.486641e+00 -6.766548e+01 > Energy of MO: 8 unocc -2.464155e+00 -6.705359e+01 > Energy of MO: 9 unocc -2.462701e+00 -6.701405e+01 > Energy of MO: 10 unocc -2.396532e+00 -6.521347e+01 > Energy of MO: 11 unocc -2.059383e+00 -5.603910e+01 > Energy of MO: 12 unocc -2.000129e+00 -5.442671e+01 > Energy of MO: 13 unocc -1.981529e+00 -5.392059e+01 < Electronic energy(SCF): -1.212527e+01 -3.299479e+02 > Electronic energy(SCF): 3.964267e+00 1.078741e+02 < Core repulsion energy: 2.186739e+01 5.950468e+02 > Core repulsion energy: 2.187367e+01 5.952177e+02 < Total Dipole moment(SCF): -2.473722e-02 -5.090651e-03 2.676535e-02 3.679985e-02 -6.287575e-02 -1.293915e-02 6.803074e-02 9.353590e-02 > Total Dipole moment(SCF): 6.715396e+00 -1.588733e-01 -1.558894e-02 6.717293e+00 1.706884e+01 -4.038156e-01 -3.962314e-02 1.707366e+01 < Electronic Dipole moment(SCF): 1.350677e-02 5.285876e-02 7.799871e-03 5.511189e-02 3.433080e-02 1.343536e-01 1.982530e-02 1.400805e-01 > Electronic Dipole moment(SCF): 6.749046e+00 -1.523063e-01 5.985690e-03 6.750767e+00 1.715437e+01 -3.871240e-01 1.521411e-02 1.715874e+01 < Core Dipole moment: -3.824399e-02 -5.794942e-02 1.896548e-02 7.197518e-02 -9.720655e-02 -1.472928e-01 4.820544e-02 1.829427e-01 > Core Dipole moment: -3.365013e-02 -6.566979e-03 -2.157463e-02 4.050829e-02 -8.553012e-02 -1.669160e-02 -5.483725e-02 1.029618e-01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.178272e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.158607e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 4.174722e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 3.621348e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 3.776431e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 3.846551e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 3.984014e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 3.965720e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -7.514964e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.534711e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Excitation energies: 1 2.691650e-01 7.324411e+00 5.847014e-01 (5 -> 9) < Excitation energies: 2 2.861578e-01 7.786814e+00 8.071125e-01 (6 -> 7) < Excitation energies: 3 2.884261e-01 7.848537e+00 -6.160067e-01 (5 -> 7) < Excitation energies: 4 2.928599e-01 7.969189e+00 6.902511e-01 (6 -> 10) < Excitation energies: 5 2.964294e-01 8.066320e+00 5.613351e-01 (5 -> 10) < Excitation energies: 6 3.005722e-01 8.179052e+00 6.130289e-01 (5 -> 13) < Excitation energies: 7 3.232930e-01 8.797319e+00 -6.864021e-01 (6 -> 9) < Excitation energies: 8 3.247379e-01 8.836638e+00 -7.242629e-01 (4 -> 7) < Excitation energies: 9 3.363442e-01 9.152464e+00 8.087309e-01 (6 -> 11) < Excitation energies: 10 3.388833e-01 9.221559e+00 8.886670e-01 (5 -> 11) < Excitation energies: 11 3.417851e-01 9.300520e+00 5.600519e-01 (5 -> 7) < Excitation energies: 12 3.473690e-01 9.452467e+00 4.893938e-01 (6 -> 8) < Excitation energies: 13 3.492313e-01 9.503142e+00 6.890338e-01 (5 -> 12) < Excitation energies: 14 3.601584e-01 9.800488e+00 5.232161e-01 (6 -> 13) < Excitation energies: 15 3.629770e-01 9.877186e+00 5.014052e-01 (6 -> 12) < Excitation energies: 16 3.884728e-01 1.057097e+01 7.340988e-01 (4 -> 8) < Excitation energies: 17 3.933702e-01 1.070423e+01 9.009443e-01 (4 -> 9) < Excitation energies: 18 3.993364e-01 1.086658e+01 8.584574e-01 (4 -> 10) < Excitation energies: 19 4.034423e-01 1.097831e+01 8.489464e-01 (4 -> 12) < Excitation energies: 20 4.044708e-01 1.100630e+01 9.584261e-01 (4 -> 13) < Excitation energies: 21 4.123812e-01 1.122155e+01 7.889265e-01 (4 -> 11) < Excitation energies: 22 4.359766e-01 1.186362e+01 -6.401241e-01 (3 -> 7) < Excitation energies: 23 4.375206e-01 1.190564e+01 -6.358727e-01 (2 -> 7) < Excitation energies: 24 4.651633e-01 1.265784e+01 5.966297e-01 (3 -> 8) < Excitation energies: 25 4.686762e-01 1.275343e+01 5.740992e-01 (2 -> 8) < Excitation energies: 26 4.719067e-01 1.284134e+01 7.489641e-01 (3 -> 9) < Excitation energies: 27 4.742034e-01 1.290383e+01 8.383311e-01 (2 -> 9) < Excitation energies: 28 4.776619e-01 1.299795e+01 6.437097e-01 (3 -> 10) < Excitation energies: 29 4.810684e-01 1.309064e+01 6.377006e-01 (2 -> 10) < Excitation energies: 30 4.878657e-01 1.327561e+01 5.315094e-01 (3 -> 12) < Excitation energies: 31 4.906763e-01 1.335209e+01 6.090537e-01 (3 -> 11) < Excitation energies: 32 4.917555e-01 1.338146e+01 5.890215e-01 (2 -> 11) < Excitation energies: 33 4.961012e-01 1.349971e+01 7.016089e-01 (2 -> 12) < Excitation energies: 34 5.029363e-01 1.368570e+01 7.769955e-01 (2 -> 13) < Excitation energies: 35 5.050667e-01 1.374367e+01 7.469618e-01 (3 -> 13) < Excitation energies: 36 7.095800e-01 1.930881e+01 -7.897043e-01 (1 -> 7) < Excitation energies: 37 7.150647e-01 1.945806e+01 7.932359e-01 (1 -> 8) < Excitation energies: 38 7.167256e-01 1.950325e+01 9.542383e-01 (1 -> 9) < Excitation energies: 39 7.270817e-01 1.978506e+01 9.515783e-01 (1 -> 10) < Excitation energies: 40 7.447946e-01 2.026705e+01 7.285707e-01 (1 -> 12) < Excitation energies: 41 7.472117e-01 2.033283e+01 9.691153e-01 (1 -> 13) < Excitation energies: 42 7.476587e-01 2.034499e+01 7.148596e-01 (1 -> 11) < Excitation energies: 43 1.108454e+00 3.016282e+01 -6.401746e-01 (0 -> 7) < Excitation energies: 44 1.150103e+00 3.129613e+01 7.687769e-01 (0 -> 8) < Excitation energies: 45 1.153306e+00 3.138331e+01 9.578929e-01 (0 -> 9) < Excitation energies: 46 1.162817e+00 3.164211e+01 9.617169e-01 (0 -> 10) < Excitation energies: 47 1.172073e+00 3.189400e+01 8.460339e-01 (0 -> 11) < Excitation energies: 48 1.178713e+00 3.207467e+01 9.828701e-01 (0 -> 12) < Excitation energies: 49 1.181690e+00 3.215568e+01 9.896218e-01 (0 -> 13) > Excitation energies: 1 -5.065799e-02 -1.378485e+00 1.361641e-03 (6 -> 7) > Excitation energies: 2 -3.490301e-02 -9.497667e-01 8.920735e-02 (6 -> 7) > Excitation energies: 3 -1.852973e-02 -5.042237e-01 2.706355e-02 (6 -> 7) > Excitation energies: 4 2.351832e-02 6.399711e-01 9.719450e-01 (6 -> 7) > Excitation energies: 5 4.257377e-02 1.158501e+00 9.786927e-01 (6 -> 8) > Excitation energies: 6 4.558679e-02 1.240490e+00 9.785168e-01 (6 -> 9) > Excitation energies: 7 7.954712e-02 2.164605e+00 6.683516e-02 (6 -> 7) > Excitation energies: 8 8.219698e-02 2.236711e+00 6.390304e-02 (5 -> 7) > Excitation energies: 9 1.488167e-01 4.049540e+00 8.299752e-02 (6 -> 11) > Excitation energies: 10 1.871293e-01 5.092089e+00 5.151442e-02 (6 -> 8) > Excitation energies: 11 1.891609e-01 5.147371e+00 4.945014e-02 (6 -> 9) > Excitation energies: 12 2.034443e-01 5.536045e+00 1.874060e-01 (6 -> 10) > Excitation energies: 13 2.566807e-01 6.984693e+00 9.203241e-01 (5 -> 11) > Excitation energies: 14 2.745875e-01 7.471966e+00 4.612333e-02 (5 -> 11) > Excitation energies: 15 2.759204e-01 7.508236e+00 1.282117e-01 (5 -> 11) > Excitation energies: 16 2.981477e-01 8.113078e+00 1.090257e-01 (5 -> 12) > Excitation energies: 17 2.994960e-01 8.149766e+00 2.590706e-01 (5 -> 13) > Excitation energies: 18 2.996983e-01 8.155271e+00 7.945984e-02 (5 -> 12) > Excitation energies: 19 3.006229e-01 8.180432e+00 5.790070e-01 (5 -> 13) > Excitation energies: 20 3.011638e-01 8.195151e+00 2.470129e-01 (5 -> 12) > Excitation energies: 21 3.017987e-01 8.212426e+00 8.399658e-01 (5 -> 12) > Excitation energies: 22 3.404482e-01 9.264142e+00 5.410217e-01 (6 -> 11) > Excitation energies: 23 3.456700e-01 9.406236e+00 9.205185e-01 (6 -> 12) > Excitation energies: 24 3.647935e-01 9.926617e+00 8.943133e-02 (5 -> 10) > Excitation energies: 25 3.676511e-01 1.000438e+01 8.475533e-01 (6 -> 13) > Excitation energies: 26 4.113729e-01 1.119412e+01 5.793135e-01 (6 -> 11) > Excitation energies: 27 4.883311e-01 1.328827e+01 2.713414e-01 (4 -> 11) > Excitation energies: 28 5.342699e-01 1.453834e+01 1.722073e-01 (4 -> 12) > Excitation energies: 29 5.454668e-01 1.484303e+01 1.374901e-01 (4 -> 11) > Excitation energies: 30 5.499457e-01 1.496490e+01 6.982690e-02 (4 -> 12) > Excitation energies: 31 5.577022e-01 1.517597e+01 9.137967e-01 (4 -> 11) > Excitation energies: 32 5.876800e-01 1.599171e+01 9.078546e-01 (4 -> 12) > Excitation energies: 33 6.046750e-01 1.645418e+01 9.188795e-01 (4 -> 13) > Excitation energies: 34 6.983731e-01 1.900385e+01 9.082812e-01 (2 -> 11) > Excitation energies: 35 7.019138e-01 1.910020e+01 9.048662e-01 (3 -> 11) > Excitation energies: 36 7.591313e-01 2.065718e+01 7.810623e-01 (2 -> 12) > Excitation energies: 37 7.609889e-01 2.070773e+01 -7.769647e-01 (3 -> 12) > Excitation energies: 38 7.759321e-01 2.111436e+01 9.059797e-01 (2 -> 13) > Excitation energies: 39 7.797695e-01 2.121878e+01 9.019571e-01 (3 -> 13) > Excitation energies: 40 8.687389e-01 2.363978e+01 9.345026e-01 (1 -> 11) > Excitation energies: 41 8.952701e-01 2.436173e+01 9.404719e-01 (1 -> 12) > Excitation energies: 42 9.143542e-01 2.488104e+01 9.207427e-01 (1 -> 13) > Excitation energies: 43 9.727570e-01 2.647028e+01 9.701378e-01 (0 -> 7) > Excitation energies: 44 1.004038e+00 2.732148e+01 9.923361e-01 (0 -> 8) > Excitation energies: 45 1.005952e+00 2.737355e+01 9.920391e-01 (0 -> 9) > Excitation energies: 46 1.044516e+00 2.842296e+01 9.848584e-01 (0 -> 10) > Excitation energies: 47 1.379500e+00 3.753840e+01 9.849042e-01 (0 -> 11) > Excitation energies: 48 1.427692e+00 3.884980e+01 9.781607e-01 (0 -> 12) > Excitation energies: 49 1.445881e+00 3.934474e+01 9.768791e-01 (0 -> 13) < Total dipole moment: 0 -2.473722e-02 -5.090651e-03 2.676535e-02 3.679985e-02 -6.287575e-02 -1.293915e-02 6.803074e-02 9.353590e-02 < Total dipole moment: 1 -3.499409e-02 -3.554596e-02 7.107566e-02 8.683231e-02 -8.894613e-02 -9.034883e-02 1.806563e-01 2.207058e-01 < Total dipole moment: 2 3.893169e-02 1.303341e-02 3.706151e-02 5.530915e-02 9.895452e-02 3.312764e-02 9.420099e-02 1.405819e-01 < Total dipole moment: 3 -1.103526e-01 1.241757e-02 6.373426e-02 1.280388e-01 -2.804883e-01 3.156231e-02 1.619964e-01 3.254423e-01 < Total dipole moment: 4 1.162087e-01 6.665078e-02 -6.984359e-02 1.510791e-01 2.953730e-01 1.694094e-01 -1.775247e-01 3.840050e-01 < Total dipole moment: 5 2.752670e-02 5.823673e-02 -4.946602e-02 8.121652e-02 6.996590e-02 1.480230e-01 -1.257301e-01 2.064319e-01 < Total dipole moment: 6 -3.519183e-02 3.475373e-02 -1.446067e-02 5.153055e-02 -8.944873e-02 8.833518e-02 -3.675535e-02 1.309776e-01 < Total dipole moment: 7 -2.988728e-02 -5.112817e-02 8.268507e-02 1.017062e-01 -7.596590e-02 -1.299549e-01 2.101645e-01 2.585115e-01 < Total dipole moment: 8 -7.022176e-02 -2.389744e-02 4.321220e-02 8.584566e-02 -1.784859e-01 -6.074125e-02 1.098345e-01 2.181980e-01 < Total dipole moment: 9 2.776887e-03 2.452475e-02 6.940892e-02 7.366663e-02 7.058144e-03 6.233571e-02 1.764199e-01 1.872419e-01 < Total dipole moment: 10 -1.210737e-01 1.772421e-02 5.116783e-02 1.326316e-01 -3.077386e-01 4.505045e-02 1.300557e-01 3.371158e-01 < Total dipole moment: 11 -3.472833e-02 -4.625898e-02 5.767632e-02 8.168542e-02 -8.827062e-02 -1.175786e-01 1.465986e-01 2.076237e-01 < Total dipole moment: 12 -2.980860e-02 -2.179013e-02 9.181463e-02 9.896105e-02 -7.576593e-02 -5.538501e-02 2.333696e-01 2.515340e-01 < Total dipole moment: 13 3.522538e-02 2.088866e-02 3.571042e-03 4.110859e-02 8.953401e-02 5.309369e-02 9.076686e-03 1.044876e-01 < Total dipole moment: 14 4.270031e-02 4.636112e-02 -2.553213e-02 6.800411e-02 1.085334e-01 1.178382e-01 -6.489621e-02 1.728492e-01 < Total dipole moment: 15 8.000736e-02 3.584963e-02 -1.661631e-02 8.923270e-02 2.033585e-01 9.112068e-02 -4.223446e-02 2.268069e-01 < Total dipole moment: 16 -8.430487e-02 -1.472895e-02 8.776394e-02 1.225837e-01 -2.142816e-01 -3.743726e-02 2.230737e-01 3.115767e-01 < Total dipole moment: 17 -3.701170e-02 -1.498715e-01 4.313092e-02 1.602861e-01 -9.407438e-02 -3.809356e-01 1.096279e-01 4.074066e-01 < Total dipole moment: 18 5.851239e-02 5.191715e-02 -1.177483e-01 1.413639e-01 1.487237e-01 1.319603e-01 -2.992864e-01 3.593112e-01 < Total dipole moment: 19 8.150004e-02 -7.945702e-03 -4.669548e-02 9.426483e-02 2.071525e-01 -2.019596e-02 -1.186881e-01 2.395973e-01 < Total dipole moment: 20 -5.149653e-02 -2.792519e-03 -8.898647e-04 5.157986e-02 -1.308911e-01 -7.097878e-03 -2.261811e-03 1.311030e-01 < Total dipole moment: 21 -5.034269e-02 -1.940253e-02 3.243260e-02 6.295012e-02 -1.279584e-01 -4.931632e-02 8.243548e-02 1.600033e-01 < Total dipole moment: 22 -1.728816e-01 -2.869213e-02 8.290584e-02 1.938676e-01 -4.394213e-01 -7.292813e-02 2.107257e-01 4.927625e-01 < Total dipole moment: 23 -3.946926e-02 1.026503e-02 6.109409e-02 7.345530e-02 -1.003209e-01 2.609111e-02 1.552857e-01 1.867048e-01 < Total dipole moment: 24 -1.084050e-01 -2.479863e-02 9.055551e-02 1.434117e-01 -2.755380e-01 -6.303185e-02 2.301692e-01 3.645162e-01 < Total dipole moment: 25 -8.695442e-02 -2.255555e-02 8.482908e-02 1.235548e-01 -2.210161e-01 -5.733051e-02 2.156141e-01 3.140451e-01 < Total dipole moment: 26 -9.873652e-02 -1.003868e-01 6.658758e-02 1.557572e-01 -2.509632e-01 -2.551579e-01 1.692488e-01 3.958955e-01 < Total dipole moment: 27 -3.172949e-02 -1.138711e-01 6.845211e-02 1.365982e-01 -8.064833e-02 -2.894315e-01 1.739879e-01 3.471982e-01 < Total dipole moment: 28 8.708401e-04 3.631352e-02 -6.850434e-02 7.753887e-02 2.213455e-03 9.229979e-02 -1.741207e-01 1.970842e-01 < Total dipole moment: 29 2.999206e-03 5.831870e-02 -7.341352e-02 9.380624e-02 7.623224e-03 1.482314e-01 -1.865986e-01 2.384317e-01 < Total dipole moment: 30 -1.910636e-02 3.665525e-03 3.260435e-03 1.972611e-02 -4.856354e-02 9.316837e-03 8.287201e-03 5.013879e-02 < Total dipole moment: 31 -1.082679e-01 3.936971e-03 5.235909e-02 1.203283e-01 -2.751895e-01 1.000678e-02 1.330836e-01 3.058442e-01 < Total dipole moment: 32 -8.398362e-02 3.102625e-03 5.472452e-02 1.002878e-01 -2.134651e-01 7.886088e-03 1.390959e-01 2.549063e-01 < Total dipole moment: 33 4.160181e-02 4.337768e-03 -1.187287e-02 4.347979e-02 1.057413e-01 1.102551e-02 -3.017782e-02 1.105146e-01 < Total dipole moment: 34 -1.082224e-02 1.228959e-02 1.244622e-03 1.642267e-02 -2.750741e-02 3.123704e-02 3.163515e-03 4.174228e-02 < Total dipole moment: 35 -4.093553e-02 5.757961e-04 4.698597e-03 4.120832e-02 -1.040477e-01 1.463528e-03 1.194265e-02 1.047411e-01 < Total dipole moment: 36 -4.082232e-02 3.879660e-03 1.031479e-01 1.110000e-01 -1.037600e-01 9.861113e-03 2.621759e-01 2.821339e-01 < Total dipole moment: 37 -6.935413e-02 1.315089e-02 1.482736e-01 1.642193e-01 -1.762807e-01 3.342624e-02 3.768739e-01 4.174040e-01 < Total dipole moment: 38 -1.648410e-03 -1.421672e-01 1.026031e-01 1.753329e-01 -4.189841e-03 -3.613531e-01 2.607912e-01 4.456519e-01 < Total dipole moment: 39 8.087242e-02 8.981092e-02 -7.807314e-02 1.438811e-01 2.055572e-01 2.282766e-01 -1.984422e-01 3.657093e-01 < Total dipole moment: 40 5.689270e-02 1.423781e-02 4.924311e-02 7.657923e-02 1.446068e-01 3.618892e-02 1.251635e-01 1.946450e-01 < Total dipole moment: 41 -2.433034e-02 2.325933e-02 5.919257e-02 6.809349e-02 -6.184158e-02 5.911932e-02 1.504525e-01 1.730764e-01 < Total dipole moment: 42 3.794739e-02 1.481308e-02 5.696085e-02 7.002835e-02 9.645267e-02 3.765110e-02 1.447801e-01 1.779944e-01 < Total dipole moment: 43 -1.210613e-01 -1.853563e-02 8.313779e-02 1.480246e-01 -3.077071e-01 -4.711287e-02 2.113152e-01 3.762412e-01 < Total dipole moment: 44 -1.407657e-01 -1.374395e-02 1.176684e-01 1.839829e-01 -3.577908e-01 -3.493365e-02 2.990832e-01 4.676380e-01 < Total dipole moment: 45 -7.165954e-02 -1.658497e-01 7.343912e-02 1.950244e-01 -1.821404e-01 -4.215479e-01 1.866637e-01 4.957026e-01 < Total dipole moment: 46 1.302377e-02 6.515763e-02 -1.098178e-01 1.283553e-01 3.310313e-02 1.656142e-01 -2.791292e-01 3.262468e-01 < Total dipole moment: 47 -1.257148e-01 -1.059830e-02 7.938578e-02 1.490592e-01 -3.195352e-01 -2.693819e-02 2.017786e-01 3.788707e-01 < Total dipole moment: 48 7.862002e-02 -1.103500e-02 -2.695008e-02 8.384024e-02 1.998322e-01 -2.804818e-02 -6.850027e-02 2.131007e-01 < Total dipole moment: 49 -9.543955e-02 1.046889e-03 3.024508e-02 1.001228e-01 -2.425832e-01 2.660927e-03 7.687533e-02 2.544867e-01 > Total dipole moment: 0 6.715396e+00 -1.588733e-01 -1.558894e-02 6.717293e+00 1.706884e+01 -4.038156e-01 -3.962314e-02 1.707366e+01 > Total dipole moment: 1 6.715398e+00 -1.588733e-01 -1.558893e-02 6.717295e+00 1.706884e+01 -4.038157e-01 -3.962311e-02 1.707367e+01 > Total dipole moment: 2 6.724522e+00 -1.590283e-01 -1.552845e-02 6.726420e+00 1.709203e+01 -4.042097e-01 -3.946939e-02 1.709686e+01 > Total dipole moment: 3 6.717107e+00 -1.589188e-01 -1.558103e-02 6.719005e+00 1.707319e+01 -4.039314e-01 -3.960302e-02 1.707801e+01 > Total dipole moment: 4 7.797856e+00 -1.774155e-01 -8.463455e-03 7.799879e+00 1.982018e+01 -4.509453e-01 -2.151196e-02 1.982532e+01 > Total dipole moment: 5 7.862004e+00 -2.011923e-01 -9.400768e-03 7.864584e+00 1.998323e+01 -5.113799e-01 -2.389437e-02 1.998978e+01 > Total dipole moment: 6 7.852407e+00 -1.996518e-01 -1.343678e-02 7.854957e+00 1.995883e+01 -5.074643e-01 -3.415288e-02 1.996531e+01 > Total dipole moment: 7 6.721447e+00 -1.591491e-01 -1.560895e-02 6.723349e+00 1.708422e+01 -4.045167e-01 -3.967399e-02 1.708905e+01 > Total dipole moment: 8 6.726210e+00 -1.591050e-01 -1.559789e-02 6.728110e+00 1.709632e+01 -4.044047e-01 -3.964590e-02 1.710115e+01 > Total dipole moment: 9 6.711145e+00 -1.617552e-01 -1.650186e-02 6.713115e+00 1.705803e+01 -4.111407e-01 -4.194355e-02 1.706304e+01 > Total dipole moment: 10 6.718584e+00 -1.589790e-01 -1.557448e-02 6.720483e+00 1.707694e+01 -4.040843e-01 -3.958638e-02 1.708177e+01 > Total dipole moment: 11 6.718227e+00 -1.589366e-01 -1.558463e-02 6.720124e+00 1.707603e+01 -4.039766e-01 -3.961218e-02 1.708086e+01 > Total dipole moment: 12 6.678941e+00 -1.680454e-01 -1.796213e-02 6.681079e+00 1.697618e+01 -4.271290e-01 -4.565519e-02 1.698161e+01 > Total dipole moment: 13 6.614516e+00 -5.538623e-01 -1.317523e-01 6.638971e+00 1.681243e+01 -1.407778e+00 -3.348810e-01 1.687459e+01 > Total dipole moment: 14 6.715469e+00 -1.594150e-01 -1.587403e-02 6.717379e+00 1.706902e+01 -4.051927e-01 -4.034776e-02 1.707388e+01 > Total dipole moment: 15 6.716769e+00 -1.647028e-01 -1.780410e-02 6.718812e+00 1.707233e+01 -4.186329e-01 -4.525353e-02 1.707752e+01 > Total dipole moment: 16 6.720404e+00 -1.587348e-01 -1.518915e-02 6.722296e+00 1.708157e+01 -4.034638e-01 -3.860697e-02 1.708637e+01 > Total dipole moment: 17 6.704969e+00 -9.526716e-02 -1.874827e-02 6.705672e+00 1.704233e+01 -2.421450e-01 -4.765335e-02 1.704412e+01 > Total dipole moment: 18 6.717734e+00 -1.597056e-01 -1.538891e-02 6.719649e+00 1.707478e+01 -4.059312e-01 -3.911471e-02 1.707965e+01 > Total dipole moment: 19 6.594978e+00 5.455389e-02 -4.387078e-02 6.595349e+00 1.676276e+01 1.386622e-01 -1.115084e-01 1.676371e+01 > Total dipole moment: 20 6.714181e+00 -1.771374e-01 -1.534197e-02 6.716535e+00 1.706575e+01 -4.502385e-01 -3.899541e-02 1.707173e+01 > Total dipole moment: 21 6.855410e+00 -5.187638e-01 2.135916e-02 6.875043e+00 1.742472e+01 -1.318566e+00 5.428959e-02 1.747462e+01 > Total dipole moment: 22 6.542444e+00 -1.820971e-01 -5.501118e-02 6.545209e+00 1.662924e+01 -4.628447e-01 -1.398245e-01 1.663627e+01 > Total dipole moment: 23 6.512013e+00 -6.585780e-01 4.052836e-02 6.545355e+00 1.655189e+01 -1.673939e+00 1.030128e-01 1.663664e+01 > Total dipole moment: 24 6.710162e+00 -1.610401e-01 -1.618743e-02 6.712114e+00 1.705553e+01 -4.093232e-01 -4.114434e-02 1.706050e+01 > Total dipole moment: 25 6.433711e+00 7.681683e-01 -5.311992e-03 6.479410e+00 1.635287e+01 1.952490e+00 -1.350174e-02 1.646902e+01 > Total dipole moment: 26 6.452993e+00 -2.069756e-01 -6.546145e-02 6.456643e+00 1.640188e+01 -5.260797e-01 -1.663864e-01 1.641115e+01 > Total dipole moment: 27 6.626328e+00 -1.991653e-01 -2.880308e-02 6.629383e+00 1.684245e+01 -5.062279e-01 -7.321014e-02 1.685021e+01 > Total dipole moment: 28 6.654201e+00 -1.863989e-01 -1.498796e-02 6.656828e+00 1.691330e+01 -4.737789e-01 -3.809561e-02 1.691997e+01 > Total dipole moment: 29 6.693972e+00 -1.681399e-01 -1.830349e-02 6.696108e+00 1.701438e+01 -4.273691e-01 -4.652285e-02 1.701981e+01 > Total dipole moment: 30 6.708069e+00 -1.627749e-01 -1.548184e-02 6.710061e+00 1.705021e+01 -4.137327e-01 -3.935092e-02 1.705528e+01 > Total dipole moment: 31 5.733885e+00 -5.356906e-01 -1.331255e-01 5.760393e+00 1.457409e+01 -1.361590e+00 -3.383714e-01 1.464146e+01 > Total dipole moment: 32 6.076966e+00 -6.079354e-01 3.287150e-02 6.107387e+00 1.544611e+01 -1.545218e+00 8.355103e-02 1.552343e+01 > Total dipole moment: 33 5.896660e+00 7.690692e-01 -1.099501e-02 5.946611e+00 1.498782e+01 1.954779e+00 -2.794654e-02 1.511478e+01 > Total dipole moment: 34 5.357940e+00 -6.328455e-01 -1.512112e-01 5.397303e+00 1.361853e+01 -1.608533e+00 -3.843407e-01 1.371858e+01 > Total dipole moment: 35 5.361735e+00 -6.285081e-01 -1.511100e-01 5.400561e+00 1.362817e+01 -1.597509e+00 -3.840834e-01 1.372686e+01 > Total dipole moment: 36 5.772559e+00 -6.483856e-01 4.250089e-02 5.809014e+00 1.467238e+01 -1.648032e+00 1.080265e-01 1.476504e+01 > Total dipole moment: 37 5.779517e+00 -6.488952e-01 4.289684e-02 5.815989e+00 1.469007e+01 -1.649327e+00 1.090329e-01 1.478277e+01 > Total dipole moment: 38 5.614631e+00 8.687444e-01 -3.630906e-03 5.681444e+00 1.427097e+01 2.208128e+00 -9.228844e-03 1.444079e+01 > Total dipole moment: 39 5.619664e+00 8.736983e-01 -3.270890e-03 5.687177e+00 1.428376e+01 2.220720e+00 -8.313775e-03 1.445536e+01 > Total dipole moment: 40 6.058674e+00 -5.830167e-01 -1.385481e-01 6.088237e+00 1.539962e+01 -1.481881e+00 -3.521542e-01 1.547476e+01 > Total dipole moment: 41 6.387673e+00 -6.385709e-01 3.849214e-02 6.419628e+00 1.623585e+01 -1.623086e+00 9.783729e-02 1.631707e+01 > Total dipole moment: 42 6.244110e+00 7.546091e-01 -1.001075e-02 6.289550e+00 1.587095e+01 1.918025e+00 -2.544478e-02 1.598645e+01 > Total dipole moment: 43 7.386675e+00 -1.599105e-01 -1.604170e-02 7.388423e+00 1.877506e+01 -4.064520e-01 -4.077395e-02 1.877950e+01 > Total dipole moment: 44 7.450953e+00 -1.754291e-01 -1.232140e-02 7.453028e+00 1.893844e+01 -4.458965e-01 -3.131788e-02 1.894371e+01 > Total dipole moment: 45 7.447903e+00 -1.738153e-01 -1.660532e-02 7.449950e+00 1.893069e+01 -4.417944e-01 -4.220653e-02 1.893589e+01 > Total dipole moment: 46 5.313158e+00 -3.238130e-01 -9.191656e-02 5.323810e+00 1.350470e+01 -8.230507e-01 -2.336286e-01 1.353178e+01 > Total dipole moment: 47 5.706988e+00 -6.399029e-01 -1.523032e-01 5.744770e+00 1.450572e+01 -1.626471e+00 -3.871162e-01 1.460175e+01 > Total dipole moment: 48 6.121626e+00 -6.613731e-01 4.143562e-02 6.157389e+00 1.555962e+01 -1.681043e+00 1.053189e-01 1.565052e+01 > Total dipole moment: 49 5.965066e+00 8.567221e-01 -5.230454e-03 6.026277e+00 1.516169e+01 2.177571e+00 -1.329449e-02 1.531727e+01 < Electronic dipole moment: 0 1.350677e-02 5.285876e-02 7.799871e-03 5.511189e-02 3.433080e-02 1.343536e-01 1.982530e-02 1.400805e-01 < Electronic dipole moment: 1 3.249901e-03 2.240346e-02 5.211018e-02 5.681503e-02 8.260427e-03 5.694392e-02 1.324509e-01 1.444094e-01 < Electronic dipole moment: 2 7.717569e-02 7.098283e-02 1.809604e-02 1.064054e-01 1.961611e-01 1.804204e-01 4.599555e-02 2.704557e-01 < Electronic dipole moment: 3 -7.210859e-02 7.036698e-02 4.476878e-02 1.102516e-01 -1.832818e-01 1.788551e-01 1.137909e-01 2.802315e-01 < Electronic dipole moment: 4 1.544527e-01 1.246002e-01 -8.880907e-02 2.174118e-01 3.925796e-01 3.167022e-01 -2.257302e-01 5.526057e-01 < Electronic dipole moment: 5 6.577069e-02 1.161861e-01 -6.843150e-02 1.500262e-01 1.671725e-01 2.953158e-01 -1.739356e-01 3.813288e-01 < Electronic dipole moment: 6 3.052163e-03 9.270314e-02 -3.342614e-02 9.859257e-02 7.757827e-03 2.356279e-01 -8.496080e-02 2.505974e-01 < Electronic dipole moment: 7 8.356713e-03 6.821241e-03 6.371959e-02 6.462624e-02 2.124065e-02 1.733787e-02 1.619591e-01 1.642635e-01 < Electronic dipole moment: 8 -3.197777e-02 3.405197e-02 2.424673e-02 5.263096e-02 -8.127939e-02 8.655150e-02 6.162904e-02 1.337746e-01 < Electronic dipole moment: 9 4.102088e-02 8.247417e-02 5.044345e-02 1.050202e-01 1.042647e-01 2.096285e-01 1.282145e-01 2.669348e-01 < Electronic dipole moment: 10 -8.282968e-02 7.567362e-02 3.220235e-02 1.167229e-01 -2.105321e-01 1.923432e-01 8.185023e-02 2.966802e-01 < Electronic dipole moment: 11 3.515665e-03 1.169044e-02 3.871084e-02 4.059009e-02 8.935932e-03 2.971413e-02 9.839316e-02 1.031697e-01 < Electronic dipole moment: 12 8.435389e-03 3.615928e-02 7.284916e-02 8.176582e-02 2.144062e-02 9.190774e-02 1.851641e-01 2.078280e-01 < Electronic dipole moment: 13 7.346938e-02 7.883808e-02 -1.539443e-02 1.088585e-01 1.867406e-01 2.003864e-01 -3.912876e-02 2.766908e-01 < Electronic dipole moment: 14 8.094430e-02 1.043105e-01 -4.449760e-02 1.393295e-01 2.057399e-01 2.651310e-01 -1.131017e-01 3.541403e-01 < Electronic dipole moment: 15 1.182513e-01 9.379904e-02 -3.558179e-02 1.550732e-01 3.005650e-01 2.384134e-01 -9.043990e-02 3.941569e-01 < Electronic dipole moment: 16 -4.606087e-02 4.322047e-02 6.879846e-02 9.339615e-02 -1.170751e-01 1.098555e-01 1.748683e-01 2.373894e-01 < Electronic dipole moment: 17 1.232293e-03 -9.192213e-02 2.416544e-02 9.505349e-02 3.132177e-03 -2.336428e-01 6.142244e-02 2.416019e-01 < Electronic dipole moment: 18 9.675638e-02 1.098666e-01 -1.367138e-01 2.003075e-01 2.459302e-01 2.792530e-01 -3.474918e-01 5.091311e-01 < Electronic dipole moment: 19 1.197440e-01 5.000371e-02 -6.566096e-02 1.454317e-01 3.043590e-01 1.270968e-01 -1.668935e-01 3.696505e-01 < Electronic dipole moment: 20 -1.325254e-02 5.515690e-02 -1.985534e-02 6.010114e-02 -3.368459e-02 1.401949e-01 -5.046725e-02 1.527619e-01 < Electronic dipole moment: 21 -1.209869e-02 3.854689e-02 1.346713e-02 4.258643e-02 -3.075182e-02 9.797643e-02 3.423003e-02 1.082439e-01 < Electronic dipole moment: 22 -1.346376e-01 2.925729e-02 6.394036e-02 1.518935e-01 -3.422147e-01 7.436462e-02 1.625202e-01 3.860749e-01 < Electronic dipole moment: 23 -1.225269e-03 6.821445e-02 4.212861e-02 8.018436e-02 -3.114323e-03 1.733839e-01 1.070803e-01 2.038084e-01 < Electronic dipole moment: 24 -7.016097e-02 3.315078e-02 7.159004e-02 1.055778e-01 -1.783314e-01 8.426090e-02 1.819638e-01 2.683520e-01 < Electronic dipole moment: 25 -4.871043e-02 3.539386e-02 6.586361e-02 8.923814e-02 -1.238096e-01 8.996224e-02 1.674086e-01 2.268208e-01 < Electronic dipole moment: 26 -6.049252e-02 -4.243740e-02 4.762210e-02 8.790986e-02 -1.537567e-01 -1.078651e-01 1.210433e-01 2.234446e-01 < Electronic dipole moment: 27 6.514504e-03 -5.592169e-02 4.948663e-02 7.495732e-02 1.655822e-02 -1.421388e-01 1.257825e-01 1.905226e-01 < Electronic dipole moment: 28 3.911483e-02 9.426294e-02 -8.746982e-02 1.344115e-01 9.942001e-02 2.395925e-01 -2.223262e-01 3.416399e-01 < Electronic dipole moment: 29 4.124320e-02 1.162681e-01 -9.237899e-02 1.541206e-01 1.048298e-01 2.955241e-01 -2.348040e-01 3.917355e-01 < Electronic dipole moment: 30 1.913763e-02 6.161494e-02 -1.570504e-02 6.640255e-02 4.864301e-02 1.566096e-01 -3.991824e-02 1.687785e-01 < Electronic dipole moment: 31 -7.002388e-02 6.188639e-02 3.339362e-02 9.923911e-02 -1.779830e-01 1.572995e-01 8.487812e-02 2.522407e-01 < Electronic dipole moment: 32 -4.573963e-02 6.105204e-02 3.575904e-02 8.425067e-02 -1.162586e-01 1.551788e-01 9.089044e-02 2.141439e-01 < Electronic dipole moment: 33 7.984580e-02 6.228718e-02 -3.083834e-02 1.058586e-01 2.029478e-01 1.583183e-01 -7.838327e-02 2.690658e-01 < Electronic dipole moment: 34 2.742175e-02 7.023901e-02 -1.772085e-02 7.745643e-02 6.969915e-02 1.785298e-01 -4.504193e-02 1.968747e-01 < Electronic dipole moment: 35 -2.691533e-03 5.852521e-02 -1.426688e-02 6.029916e-02 -6.841197e-03 1.487563e-01 -3.626280e-02 1.532652e-01 < Electronic dipole moment: 36 -2.578332e-03 6.182907e-02 8.418242e-02 1.044804e-01 -6.553467e-03 1.571539e-01 2.139704e-01 2.655628e-01 < Electronic dipole moment: 37 -3.111014e-02 7.110031e-02 1.293081e-01 1.508101e-01 -7.907411e-02 1.807190e-01 3.286684e-01 3.833210e-01 < Electronic dipole moment: 38 3.659558e-02 -8.421779e-02 8.363766e-02 1.242060e-01 9.301671e-02 -2.140603e-01 2.125858e-01 3.157002e-01 < Electronic dipole moment: 39 1.191164e-01 1.477603e-01 -9.703861e-02 2.131627e-01 3.027638e-01 3.755694e-01 -2.466476e-01 5.418056e-01 < Electronic dipole moment: 40 9.513669e-02 7.218723e-02 3.027764e-02 1.232020e-01 2.418134e-01 1.834817e-01 7.695809e-02 3.131482e-01 < Electronic dipole moment: 41 1.391365e-02 8.120874e-02 4.022710e-02 9.168789e-02 3.536498e-02 2.064121e-01 1.022471e-01 2.330474e-01 < Electronic dipole moment: 42 7.619139e-02 7.276249e-02 3.799537e-02 1.119962e-01 1.936592e-01 1.849438e-01 9.657463e-02 2.846661e-01 < Electronic dipole moment: 43 -8.281729e-02 3.941379e-02 6.417231e-02 1.119385e-01 -2.105006e-01 1.001799e-01 1.631098e-01 2.845194e-01 < Electronic dipole moment: 44 -1.025217e-01 4.420546e-02 9.870288e-02 1.490204e-01 -2.605842e-01 1.123591e-01 2.508777e-01 3.787721e-01 < Electronic dipole moment: 45 -3.341555e-02 -1.079002e-01 5.447364e-02 1.254051e-01 -8.493386e-02 -2.742551e-01 1.384582e-01 3.187480e-01 < Electronic dipole moment: 46 5.126776e-02 1.231070e-01 -1.287833e-01 1.853884e-01 1.303097e-01 3.129070e-01 -3.273346e-01 4.712105e-01 < Electronic dipole moment: 47 -8.747080e-02 4.735112e-02 6.042031e-02 1.163782e-01 -2.223287e-01 1.203546e-01 1.535731e-01 2.958039e-01 < Electronic dipole moment: 48 1.168640e-01 4.691441e-02 -4.591555e-02 1.340388e-01 2.970388e-01 1.192446e-01 -1.167057e-01 3.406927e-01 < Electronic dipole moment: 49 -5.719555e-02 5.899630e-02 1.127960e-02 8.294049e-02 -1.453766e-01 1.499537e-01 2.866989e-02 2.108137e-01 > Electronic dipole moment: 0 6.749046e+00 -1.523063e-01 5.985690e-03 6.750767e+00 1.715437e+01 -3.871240e-01 1.521411e-02 1.715874e+01 > Electronic dipole moment: 1 6.749048e+00 -1.523063e-01 5.985704e-03 6.750769e+00 1.715437e+01 -3.871241e-01 1.521414e-02 1.715875e+01 > Electronic dipole moment: 2 6.758172e+00 -1.524613e-01 6.046179e-03 6.759894e+00 1.717756e+01 -3.875181e-01 1.536786e-02 1.718194e+01 > Electronic dipole moment: 3 6.750758e+00 -1.523518e-01 5.993604e-03 6.752479e+00 1.715872e+01 -3.872398e-01 1.523423e-02 1.716309e+01 > Electronic dipole moment: 4 7.831506e+00 -1.708485e-01 1.311117e-02 7.833381e+00 1.990571e+01 -4.342537e-01 3.332529e-02 1.991047e+01 > Electronic dipole moment: 5 7.895655e+00 -1.946253e-01 1.217386e-02 7.898062e+00 2.006876e+01 -4.946883e-01 3.094288e-02 2.007488e+01 > Electronic dipole moment: 6 7.886058e+00 -1.930848e-01 8.137854e-03 7.888425e+00 2.004436e+01 -4.907727e-01 2.068437e-02 2.005038e+01 > Electronic dipole moment: 7 6.755097e+00 -1.525821e-01 5.965683e-03 6.756823e+00 1.716975e+01 -3.878251e-01 1.516326e-02 1.717413e+01 > Electronic dipole moment: 8 6.759860e+00 -1.525380e-01 5.976736e-03 6.761584e+00 1.718185e+01 -3.877131e-01 1.519135e-02 1.718623e+01 > Electronic dipole moment: 9 6.744795e+00 -1.551882e-01 5.072769e-03 6.746582e+00 1.714356e+01 -3.944492e-01 1.289370e-02 1.714811e+01 > Electronic dipole moment: 10 6.752234e+00 -1.524120e-01 6.000153e-03 6.753957e+00 1.716247e+01 -3.873927e-01 1.525087e-02 1.716685e+01 > Electronic dipole moment: 11 6.751877e+00 -1.523696e-01 5.990003e-03 6.753598e+00 1.716156e+01 -3.872850e-01 1.522507e-02 1.716594e+01 > Electronic dipole moment: 12 6.712591e+00 -1.614785e-01 3.612499e-03 6.714534e+00 1.706171e+01 -4.104374e-01 9.182059e-03 1.706665e+01 > Electronic dipole moment: 13 6.648166e+00 -5.472953e-01 -1.101776e-01 6.671565e+00 1.689796e+01 -1.391086e+00 -2.800437e-01 1.695743e+01 > Electronic dipole moment: 14 6.749119e+00 -1.528480e-01 5.700601e-03 6.750852e+00 1.715455e+01 -3.885011e-01 1.448949e-02 1.715896e+01 > Electronic dipole moment: 15 6.750419e+00 -1.581358e-01 3.770526e-03 6.752273e+00 1.715786e+01 -4.019413e-01 9.583723e-03 1.716257e+01 > Electronic dipole moment: 16 6.754054e+00 -1.521678e-01 6.385482e-03 6.755771e+00 1.716710e+01 -3.867722e-01 1.623028e-02 1.717146e+01 > Electronic dipole moment: 17 6.738619e+00 -8.870018e-02 2.826363e-03 6.739204e+00 1.712786e+01 -2.254534e-01 7.183899e-03 1.712935e+01 > Electronic dipole moment: 18 6.751384e+00 -1.531386e-01 6.185722e-03 6.753123e+00 1.716031e+01 -3.892396e-01 1.572254e-02 1.716473e+01 > Electronic dipole moment: 19 6.628628e+00 6.112086e-02 -2.229615e-02 6.628947e+00 1.684830e+01 1.553538e-01 -5.667117e-02 1.684911e+01 > Electronic dipole moment: 20 6.747831e+00 -1.705705e-01 6.232658e-03 6.749990e+00 1.715128e+01 -4.335469e-01 1.584184e-02 1.715677e+01 > Electronic dipole moment: 21 6.889060e+00 -5.121969e-01 4.293379e-02 6.908208e+00 1.751025e+01 -1.301875e+00 1.091268e-01 1.755892e+01 > Electronic dipole moment: 22 6.576094e+00 -1.755301e-01 -3.343655e-02 6.578521e+00 1.671477e+01 -4.461531e-01 -8.498725e-02 1.672094e+01 > Electronic dipole moment: 23 6.545663e+00 -6.520110e-01 6.210299e-02 6.578349e+00 1.663742e+01 -1.657247e+00 1.578501e-01 1.672050e+01 > Electronic dipole moment: 24 6.743813e+00 -1.544731e-01 5.387204e-03 6.745584e+00 1.714107e+01 -3.926316e-01 1.369291e-02 1.714557e+01 > Electronic dipole moment: 25 6.467361e+00 7.747353e-01 1.626264e-02 6.513620e+00 1.643840e+01 1.969181e+00 4.133551e-02 1.655597e+01 > Electronic dipole moment: 26 6.486643e+00 -2.004086e-01 -4.388682e-02 6.489887e+00 1.648741e+01 -5.093881e-01 -1.115492e-01 1.649565e+01 > Electronic dipole moment: 27 6.659978e+00 -1.925983e-01 -7.228451e-03 6.662766e+00 1.692798e+01 -4.895363e-01 -1.837289e-02 1.693507e+01 > Electronic dipole moment: 28 6.687851e+00 -1.798320e-01 6.586667e-03 6.690272e+00 1.699883e+01 -4.570873e-01 1.674164e-02 1.700498e+01 > Electronic dipole moment: 29 6.727622e+00 -1.615729e-01 3.271136e-03 6.729563e+00 1.709991e+01 -4.106775e-01 8.314399e-03 1.710485e+01 > Electronic dipole moment: 30 6.741719e+00 -1.562080e-01 6.092788e-03 6.743531e+00 1.713574e+01 -3.970411e-01 1.548633e-02 1.714035e+01 > Electronic dipole moment: 31 5.767535e+00 -5.291236e-01 -1.115509e-01 5.792830e+00 1.465962e+01 -1.344898e+00 -2.835342e-01 1.472391e+01 > Electronic dipole moment: 32 6.110616e+00 -6.013684e-01 5.444613e-02 6.140377e+00 1.553164e+01 -1.528526e+00 1.383883e-01 1.560729e+01 > Electronic dipole moment: 33 5.930310e+00 7.756362e-01 1.057962e-02 5.980828e+00 1.507335e+01 1.971471e+00 2.689071e-02 1.520175e+01 > Electronic dipole moment: 34 5.391590e+00 -6.262786e-01 -1.296366e-01 5.429390e+00 1.370406e+01 -1.591842e+00 -3.295035e-01 1.380013e+01 > Electronic dipole moment: 35 5.395385e+00 -6.219411e-01 -1.295354e-01 5.432658e+00 1.371370e+01 -1.580817e+00 -3.292461e-01 1.380844e+01 > Electronic dipole moment: 36 5.806209e+00 -6.418186e-01 6.407552e-02 5.841926e+00 1.475791e+01 -1.631341e+00 1.628638e-01 1.484870e+01 > Electronic dipole moment: 37 5.813168e+00 -6.423283e-01 6.447147e-02 5.848902e+00 1.477560e+01 -1.632636e+00 1.638702e-01 1.486643e+01 > Electronic dipole moment: 38 5.648281e+00 8.753113e-01 1.794372e-02 5.715730e+00 1.435650e+01 2.224820e+00 4.560841e-02 1.452794e+01 > Electronic dipole moment: 39 5.653314e+00 8.802653e-01 1.830374e-02 5.721465e+00 1.436929e+01 2.237412e+00 4.652347e-02 1.454252e+01 > Electronic dipole moment: 40 6.092324e+00 -5.764497e-01 -1.169735e-01 6.120652e+00 1.548515e+01 -1.465189e+00 -2.973169e-01 1.555715e+01 > Electronic dipole moment: 41 6.421323e+00 -6.320039e-01 6.006677e-02 6.452629e+00 1.632138e+01 -1.606394e+00 1.526745e-01 1.640095e+01 > Electronic dipole moment: 42 6.277760e+00 7.611760e-01 1.156388e-02 6.323748e+00 1.595648e+01 1.934717e+00 2.939247e-02 1.607337e+01 > Electronic dipole moment: 43 7.420325e+00 -1.533435e-01 5.532925e-03 7.421912e+00 1.886059e+01 -3.897604e-01 1.406330e-02 1.886462e+01 > Electronic dipole moment: 44 7.484603e+00 -1.688622e-01 9.253230e-03 7.486513e+00 1.902397e+01 -4.292049e-01 2.351937e-02 1.902882e+01 > Electronic dipole moment: 45 7.481554e+00 -1.672483e-01 4.969306e-03 7.483424e+00 1.901622e+01 -4.251028e-01 1.263072e-02 1.902097e+01 > Electronic dipole moment: 46 5.346808e+00 -3.172460e-01 -7.034193e-02 5.356673e+00 1.359023e+01 -8.063591e-01 -1.787914e-01 1.361531e+01 > Electronic dipole moment: 47 5.740638e+00 -6.333359e-01 -1.307286e-01 5.776948e+00 1.459125e+01 -1.609780e+00 -3.322789e-01 1.468354e+01 > Electronic dipole moment: 48 6.155276e+00 -6.548061e-01 6.301025e-02 6.190328e+00 1.564515e+01 -1.664352e+00 1.601561e-01 1.573425e+01 > Electronic dipole moment: 49 5.998716e+00 8.632891e-01 1.634418e-02 6.060538e+00 1.524722e+01 2.194262e+00 4.154276e-02 1.540436e+01 < Transition dipole moment: 0 -> 1 -1.034246e-01 -1.177511e-01 -8.204567e-02 1.768996e-01 -2.628791e-01 -2.992935e-01 -2.085393e-01 4.496339e-01 < Transition dipole moment: 0 -> 2 -1.144361e-01 -2.859516e-01 -1.321022e+00 1.356453e+00 -2.908676e-01 -7.268165e-01 -3.357704e+00 3.447759e+00 < Transition dipole moment: 0 -> 3 1.538229e-01 1.299995e+00 -2.699943e-01 1.336617e+00 3.909789e-01 3.304259e+00 -6.862571e-01 3.397343e+00 < Transition dipole moment: 0 -> 4 6.400098e-03 -6.329902e-02 2.015093e-01 2.113143e-01 1.626743e-02 -1.608901e-01 5.121857e-01 5.371075e-01 < Transition dipole moment: 0 -> 5 -6.361793e-02 -7.340469e-02 -1.499964e-01 1.787020e-01 -1.617007e-01 -1.865762e-01 -3.812530e-01 4.542154e-01 < Transition dipole moment: 0 -> 6 1.309307e-02 -5.038114e-02 6.409666e-02 8.257160e-02 3.327927e-02 -1.280561e-01 1.629175e-01 2.098761e-01 < Transition dipole moment: 0 -> 7 -3.831442e-02 -3.424918e-02 1.444767e-01 1.533445e-01 -9.738556e-02 -8.705275e-02 3.672233e-01 3.897628e-01 < Transition dipole moment: 0 -> 8 1.533597e+00 -2.860780e-01 -1.516621e-01 1.567406e+00 3.898015e+00 -7.271379e-01 -3.854867e-01 3.983949e+00 < Transition dipole moment: 0 -> 9 -1.600855e-01 -1.226757e-01 -6.811610e-01 7.103922e-01 -4.068968e-01 -3.118105e-01 -1.731339e+00 1.805637e+00 < Transition dipole moment: 0 -> 10 -1.625732e-01 -5.944126e-01 1.158167e-01 6.270326e-01 -4.132199e-01 -1.510846e+00 2.943766e-01 1.593758e+00 < Transition dipole moment: 0 -> 11 7.031408e-02 1.743859e-01 -6.266556e-02 1.981956e-01 1.787206e-01 4.432449e-01 -1.592800e-01 5.037630e-01 < Transition dipole moment: 0 -> 12 -5.956327e-02 -6.323369e-02 -2.018340e-01 2.197345e-01 -1.513948e-01 -1.607240e-01 -5.130109e-01 5.585095e-01 < Transition dipole moment: 0 -> 13 9.656737e-03 -2.847190e-02 7.011119e-02 7.628552e-02 2.454498e-02 -7.236837e-02 1.782049e-01 1.938985e-01 < Transition dipole moment: 0 -> 14 6.297123e-03 1.796989e-02 -5.205520e-03 1.974001e-02 1.600569e-02 4.567491e-02 -1.323112e-02 5.017411e-02 < Transition dipole moment: 0 -> 15 -9.645541e-04 1.844958e-03 -9.713889e-03 9.934479e-03 -2.451652e-03 4.689415e-03 -2.469025e-02 2.525093e-02 < Transition dipole moment: 0 -> 16 2.789934e-02 -1.365983e-01 -5.869222e-01 6.032538e-01 7.091307e-02 -3.471982e-01 -1.491808e+00 1.533319e+00 < Transition dipole moment: 0 -> 17 3.523866e-03 -6.499421e-01 1.489922e-01 6.668101e-01 8.956777e-03 -1.651988e+00 3.787005e-01 1.694863e+00 < Transition dipole moment: 0 -> 18 -1.810084e-02 9.776992e-03 -3.441226e-03 2.085838e-02 -4.600775e-02 2.485064e-02 -8.746726e-03 5.301672e-02 < Transition dipole moment: 0 -> 19 -8.241570e-02 -3.147858e-02 6.996568e-02 1.125986e-01 -2.094799e-01 -8.001059e-02 1.778351e-01 2.861972e-01 < Transition dipole moment: 0 -> 20 4.898089e-03 5.743028e-02 -1.082991e-02 5.864738e-02 1.244970e-02 1.459733e-01 -2.752689e-02 1.490668e-01 < Transition dipole moment: 0 -> 21 3.924934e-01 7.892660e-02 6.550142e-02 4.056734e-01 9.976188e-01 2.006115e-01 1.664880e-01 1.031119e+00 < Transition dipole moment: 0 -> 22 -2.658082e-02 7.891303e-03 -5.062098e-04 2.773209e-02 -6.756171e-02 2.005770e-02 -1.286657e-03 7.048795e-02 < Transition dipole moment: 0 -> 23 -2.809889e-02 -4.106212e-04 9.946012e-03 2.981006e-02 -7.142028e-02 -1.043695e-03 2.528025e-02 7.576963e-02 < Transition dipole moment: 0 -> 24 -3.642107e-05 -1.572251e-02 -1.297820e-01 1.307308e-01 -9.257315e-05 -3.996264e-02 -3.298729e-01 3.322847e-01 < Transition dipole moment: 0 -> 25 1.449327e-03 -5.168553e-02 1.205186e-01 1.311421e-01 3.683824e-03 -1.313715e-01 3.063279e-01 3.333299e-01 < Transition dipole moment: 0 -> 26 9.428948e-03 -1.079166e-01 -1.177407e-01 1.599930e-01 2.396600e-02 -2.742966e-01 -2.992671e-01 4.066618e-01 < Transition dipole moment: 0 -> 27 7.900952e-03 7.883630e-02 2.508969e-02 8.310884e-02 2.008222e-02 2.003819e-01 6.377165e-02 2.112417e-01 < Transition dipole moment: 0 -> 28 -5.405092e-02 2.602982e-01 6.900413e-01 7.394820e-01 -1.373838e-01 6.616122e-01 1.753910e+00 1.879576e+00 < Transition dipole moment: 0 -> 29 -4.382705e-02 5.756878e-01 -2.585906e-01 6.326187e-01 -1.113973e-01 1.463253e+00 -6.572720e-01 1.607957e+00 < Transition dipole moment: 0 -> 30 -1.513147e-01 -2.063637e-01 -1.645781e-01 3.042500e-01 -3.846037e-01 -5.245244e-01 -4.183159e-01 7.733266e-01 < Transition dipole moment: 0 -> 31 -1.132424e-02 -3.917168e-03 1.013536e-01 1.020595e-01 -2.878335e-02 -9.956449e-03 2.576153e-01 2.594094e-01 < Transition dipole moment: 0 -> 32 -6.306360e-03 -8.894748e-04 4.654374e-02 4.697746e-02 -1.602917e-02 -2.260820e-03 1.183024e-01 1.194048e-01 < Transition dipole moment: 0 -> 33 -9.292644e-03 -1.883291e-01 1.238983e-01 2.256214e-01 -2.361955e-02 -4.786849e-01 3.149182e-01 5.734724e-01 < Transition dipole moment: 0 -> 34 1.972912e-02 3.507856e-01 -6.355776e-02 3.570426e-01 5.014643e-02 8.916084e-01 -1.615477e-01 9.075119e-01 < Transition dipole moment: 0 -> 35 -3.410345e-03 -3.217028e-02 -2.528014e-01 2.548630e-01 -8.668233e-03 -8.176871e-02 -6.425573e-01 6.477972e-01 < Transition dipole moment: 0 -> 36 -5.031876e-02 -4.508037e-03 -1.050846e-03 5.053123e-02 -1.278976e-01 -1.145829e-02 -2.670986e-03 1.284376e-01 < Transition dipole moment: 0 -> 37 -2.507290e-02 1.623207e-03 3.874647e-03 2.542239e-02 -6.372897e-02 4.125782e-03 9.848373e-03 6.461729e-02 < Transition dipole moment: 0 -> 38 6.011935e-02 7.090157e-03 -1.865881e-03 6.056475e-02 1.528082e-01 1.802138e-02 -4.742599e-03 1.539403e-01 < Transition dipole moment: 0 -> 39 1.075702e+00 -3.519867e-02 -1.317100e-02 1.076358e+00 2.734162e+00 -8.946611e-02 -3.347736e-02 2.735830e+00 < Transition dipole moment: 0 -> 40 -9.427517e-02 -3.293323e-03 -1.035313e-02 9.489911e-02 -2.396236e-01 -8.370795e-03 -2.631502e-02 2.412095e-01 < Transition dipole moment: 0 -> 41 7.636499e-02 -1.492923e-03 8.921621e-04 7.638479e-02 1.941005e-01 -3.794633e-03 2.267650e-03 1.941508e-01 < Transition dipole moment: 0 -> 42 -7.221378e-02 1.047948e-02 4.842015e-03 7.313067e-02 -1.835492e-01 2.663618e-02 1.230718e-02 1.858797e-01 < Transition dipole moment: 0 -> 43 1.038502e+00 -1.397401e-02 6.497921e-03 1.038617e+00 2.639610e+00 -3.551840e-02 1.651607e-02 2.639900e+00 < Transition dipole moment: 0 -> 44 -1.293768e-01 -7.684017e-02 -2.331096e-01 2.774578e-01 -3.288431e-01 -1.953083e-01 -5.925056e-01 7.052276e-01 < Transition dipole moment: 0 -> 45 -1.215259e-01 -2.027882e-01 6.893499e-02 2.462592e-01 -3.088880e-01 -5.154362e-01 1.752153e-01 6.259287e-01 < Transition dipole moment: 0 -> 46 4.452928e-02 -1.281350e-02 -2.002373e-02 5.047764e-02 1.131822e-01 -3.256868e-02 -5.089525e-02 1.283014e-01 < Transition dipole moment: 0 -> 47 -7.686087e-01 4.122989e-02 1.429970e-02 7.698466e-01 -1.953609e+00 1.047960e-01 3.634622e-02 1.956755e+00 < Transition dipole moment: 0 -> 48 -1.798839e-01 1.300198e-02 2.432364e-02 1.819860e-01 -4.572194e-01 3.304775e-02 6.182454e-02 4.625624e-01 < Transition dipole moment: 0 -> 49 3.194130e-03 1.682363e-02 -5.440502e-03 1.796764e-02 8.118670e-03 4.276142e-02 -1.382838e-02 4.566920e-02 > Transition dipole moment: 0 -> 1 -1.533393e-03 4.099767e-05 4.846205e-06 1.533948e-03 -3.897496e-03 1.042057e-04 1.231783e-05 3.898909e-03 > Transition dipole moment: 0 -> 2 -1.003423e-01 2.549512e-03 3.925591e-04 1.003755e-01 -2.550447e-01 6.480214e-03 9.977858e-04 2.551290e-01 > Transition dipole moment: 0 -> 3 -2.949475e-02 4.097659e-04 -4.005092e-03 2.976825e-02 -7.496819e-02 1.041521e-03 -1.017993e-02 7.566336e-02 > Transition dipole moment: 0 -> 4 -1.094390e+00 2.769583e-02 -5.620504e-03 1.094754e+00 -2.781662e+00 7.039578e-02 -1.428590e-02 2.782589e+00 > Transition dipole moment: 0 -> 5 1.517124e-01 -1.588184e-01 5.622905e-02 2.267193e-01 3.856146e-01 -4.036763e-01 1.429200e-01 5.762632e-01 > Transition dipole moment: 0 -> 6 8.503079e-02 -6.724792e-02 -1.463874e-01 1.821587e-01 2.161268e-01 -1.709272e-01 -3.720798e-01 4.630014e-01 > Transition dipole moment: 0 -> 7 -8.436683e-02 1.140821e-03 4.197735e-03 8.447890e-02 -2.144391e-01 2.899679e-03 1.066958e-02 2.147240e-01 > Transition dipole moment: 0 -> 8 -7.353789e-02 -1.574891e-03 -4.631844e-03 7.370044e-02 -1.869147e-01 -4.002975e-03 -1.177298e-02 1.873279e-01 > Transition dipole moment: 0 -> 9 2.971585e-02 -3.999807e-03 3.960140e-04 2.998645e-02 7.553018e-02 -1.016650e-02 1.006567e-03 7.621797e-02 > Transition dipole moment: 0 -> 10 4.395971e-03 -6.384861e-03 3.650237e-03 8.568270e-03 1.117345e-02 -1.622870e-02 9.277980e-03 2.177837e-02 > Transition dipole moment: 0 -> 11 1.206261e-03 -1.759438e-03 -7.976891e-03 8.257207e-03 3.066011e-03 -4.472045e-03 -2.027524e-02 2.098773e-02 > Transition dipole moment: 0 -> 12 -5.526190e-03 -7.414866e-03 -4.813258e-02 4.901290e-02 -1.404618e-02 -1.884671e-02 -1.223408e-01 1.245784e-01 > Transition dipole moment: 0 -> 13 1.396291e-01 6.589204e-01 -7.911956e-02 6.781831e-01 3.549018e-01 1.674809e+00 -2.011019e-01 1.723770e+00 > Transition dipole moment: 0 -> 14 -9.320390e-03 4.173465e-02 7.571026e-04 4.276942e-02 -2.369007e-02 1.060789e-01 1.924363e-03 1.087091e-01 > Transition dipole moment: 0 -> 15 -4.984525e-03 1.081585e-01 -1.354278e-02 1.091170e-01 -1.266940e-02 2.749116e-01 -3.442231e-02 2.773478e-01 > Transition dipole moment: 0 -> 16 2.268419e-02 -2.970087e-02 2.873346e-02 4.714155e-02 5.765747e-02 -7.549209e-02 7.303319e-02 1.198219e-01 > Transition dipole moment: 0 -> 17 -1.002082e-01 1.005435e-01 2.431938e-02 1.440212e-01 -2.547039e-01 2.555562e-01 6.181372e-02 3.660655e-01 > Transition dipole moment: 0 -> 18 1.952026e-02 -1.942681e-02 1.827269e-02 3.305045e-02 4.961556e-02 -4.937804e-02 4.644455e-02 8.400589e-02 > Transition dipole moment: 0 -> 19 -1.356312e-01 2.526453e-01 -7.159401e-02 2.955523e-01 -3.447402e-01 6.421604e-01 -1.819739e-01 7.512192e-01 > Transition dipole moment: 0 -> 20 -3.130633e-02 5.709883e-02 7.147087e-02 9.668737e-02 -7.957276e-02 1.451308e-01 1.816609e-01 2.457548e-01 > Transition dipole moment: 0 -> 21 -8.889792e-02 6.144887e-02 2.356496e-01 2.592480e-01 -2.259560e-01 1.561875e-01 5.989617e-01 6.589429e-01 > Transition dipole moment: 0 -> 22 4.404821e-01 -7.333923e-02 7.090306e-03 4.466021e-01 1.119594e+00 -1.864098e-01 1.802176e-02 1.135149e+00 > Transition dipole moment: 0 -> 23 -7.476559e-02 9.956085e-03 1.425929e-01 1.613126e-01 -1.900352e-01 2.530585e-02 3.624351e-01 4.100158e-01 > Transition dipole moment: 0 -> 24 -6.305063e-03 2.207072e-03 -3.034284e-02 3.106948e-02 -1.602587e-02 5.609818e-03 -7.712382e-02 7.897076e-02 > Transition dipole moment: 0 -> 25 3.985989e-02 -6.387978e-02 -9.412216e-03 7.588166e-02 1.013137e-01 -1.623662e-01 -2.392347e-02 1.928720e-01 > Transition dipole moment: 0 -> 26 3.146205e-01 -8.731653e-02 -2.813762e-02 3.277224e-01 7.996857e-01 -2.219365e-01 -7.151871e-02 8.329874e-01 > Transition dipole moment: 0 -> 27 5.892113e-02 1.681926e-02 4.425365e-03 6.143428e-02 1.497626e-01 4.275030e-02 1.124816e-02 1.561504e-01 > Transition dipole moment: 0 -> 28 1.131445e-02 -4.850339e-03 -8.425402e-02 8.514860e-02 2.875847e-02 -1.232833e-02 -2.141524e-01 2.164262e-01 > Transition dipole moment: 0 -> 29 4.058907e-02 4.215930e-03 -6.086668e-03 4.125887e-02 1.031671e-01 1.071583e-02 -1.547077e-02 1.048696e-01 > Transition dipole moment: 0 -> 30 -2.986929e-03 -5.472017e-03 -2.090024e-02 2.181020e-02 -7.592019e-03 -1.390848e-02 -5.312312e-02 5.543600e-02 > Transition dipole moment: 0 -> 31 3.373330e-01 -5.236014e-04 2.653946e-03 3.373439e-01 8.574152e-01 -1.330862e-03 6.745660e-03 8.574428e-01 > Transition dipole moment: 0 -> 32 -2.409604e-02 -1.076651e-03 8.235134e-02 8.581096e-02 -6.124603e-02 -2.736575e-03 2.093163e-01 2.181098e-01 > Transition dipole moment: 0 -> 33 9.318457e-02 -6.431103e-02 -8.124911e-03 1.135134e-01 2.368516e-01 -1.634624e-01 -2.065147e-02 2.885223e-01 > Transition dipole moment: 0 -> 34 1.831364e-02 1.023065e-02 1.213447e-01 1.231446e-01 4.654864e-02 2.600372e-02 3.084275e-01 3.130024e-01 > Transition dipole moment: 0 -> 35 2.900663e-02 3.689928e-02 -1.617969e-02 4.964598e-02 7.372751e-02 9.378863e-02 -4.112467e-02 1.261875e-01 > Transition dipole moment: 0 -> 36 6.590386e-02 2.666453e-02 3.991452e-03 7.120567e-02 1.675109e-01 6.777449e-02 1.014526e-02 1.809868e-01 > Transition dipole moment: 0 -> 37 2.936369e-02 1.421139e-02 -1.746472e-02 3.700279e-02 7.463507e-02 3.612177e-02 -4.439091e-02 9.405173e-02 > Transition dipole moment: 0 -> 38 -5.490170e-04 2.051315e-03 1.492551e-03 2.595577e-03 -1.395462e-03 5.213923e-03 3.793687e-03 6.597300e-03 > Transition dipole moment: 0 -> 39 -2.871046e-02 1.648771e-02 1.334892e-04 3.310820e-02 -7.297474e-02 4.190759e-02 3.392957e-04 8.415268e-02 > Transition dipole moment: 0 -> 40 -6.490790e-01 -5.811980e-02 3.242310e-03 6.516839e-01 -1.649794e+00 -1.477258e-01 8.241131e-03 1.656416e+00 > Transition dipole moment: 0 -> 41 6.750627e-02 4.873729e-03 -1.869713e-01 1.988444e-01 1.715839e-01 1.238779e-02 -4.752337e-01 5.054122e-01 > Transition dipole moment: 0 -> 42 -2.887486e-01 2.795507e-01 1.002024e-03 4.019021e-01 -7.339258e-01 7.105471e-01 2.546892e-03 1.021534e+00 > Transition dipole moment: 0 -> 43 3.972668e-01 -2.183662e-02 -5.737008e-03 3.979078e-01 1.009752e+00 -5.550317e-02 -1.458202e-02 1.011381e+00 > Transition dipole moment: 0 -> 44 -1.453470e-02 1.274286e-01 -8.023639e-02 1.512851e-01 -3.694353e-02 3.238913e-01 -2.039406e-01 3.845285e-01 > Transition dipole moment: 0 -> 45 -1.333288e-02 7.679994e-02 1.343592e-01 1.553332e-01 -3.388880e-02 1.952060e-01 3.415071e-01 3.948176e-01 > Transition dipole moment: 0 -> 46 1.474821e-02 4.645437e-02 5.025416e-01 5.048996e-01 3.748622e-02 1.180752e-01 1.277334e+00 1.283327e+00 > Transition dipole moment: 0 -> 47 -4.288363e-01 -4.802828e-02 -2.739357e-03 4.315262e-01 -1.089993e+00 -1.220757e-01 -6.962752e-03 1.096830e+00 > Transition dipole moment: 0 -> 48 3.957634e-02 4.282571e-03 -1.415931e-01 1.470824e-01 1.005930e-01 1.088521e-02 -3.598937e-01 3.738461e-01 > Transition dipole moment: 0 -> 49 -1.441346e-01 2.053589e-01 -4.192227e-03 2.509276e-01 -3.663537e-01 5.219704e-01 -1.065558e-02 6.377944e-01 < Core repulsion: 2.186739e+01 5.950468e+02 > Core repulsion: 2.187415e+01 5.952307e+02 < (inc. core rep.): -1.185610e+01 -3.226235e+02 > (inc. core rep.): 3.870692e+00 1.053277e+02 < Atom coordinates: 0 C 6.664489e-04 4.073717e-02 -2.090165e-03 3.526696e-04 2.155718e-02 -1.106068e-03 < Atom coordinates: 1 C 2.823539e+00 -2.540325e-02 1.689287e-03 1.494153e+00 -1.344282e-02 8.939322e-04 < Atom coordinates: 2 H -6.607377e-01 1.970337e+00 -2.004391e-04 -3.496473e-01 1.042657e+00 -1.060678e-04 < Atom coordinates: 3 H -6.949418e-01 -9.806598e-01 -1.740638e+00 -3.677473e-01 -5.189428e-01 -9.211061e-01 < Atom coordinates: 4 H -6.985322e-01 -9.812267e-01 1.701687e+00 -3.696473e-01 -5.192428e-01 9.004939e-01 < Atom coordinates: 5 H 3.513264e+00 9.010512e-01 -1.693724e+00 1.859139e+00 4.768157e-01 -8.962799e-01 < Atom coordinates: 6 H 3.425964e+00 9.898974e-01 1.769490e+00 1.812942e+00 5.238311e-01 9.363737e-01 < Atom coordinates: 7 H 3.515557e+00 -1.962562e+00 -2.090165e-03 1.860353e+00 -1.038543e+00 -1.106068e-03 > Atom coordinates: 0 C 1.726483e-03 3.828884e-02 1.023135e-03 9.136155e-04 2.026158e-02 5.414196e-04 > Atom coordinates: 1 C 2.824599e+00 -2.785157e-02 4.802587e-03 1.494714e+00 -1.473842e-02 2.541420e-03 > Atom coordinates: 2 H -6.596777e-01 1.967888e+00 2.912861e-03 -3.490864e-01 1.041362e+00 1.541420e-03 > Atom coordinates: 3 H -6.938817e-01 -9.831081e-01 -1.737525e+00 -3.671864e-01 -5.202384e-01 -9.194586e-01 > Atom coordinates: 4 H -7.160905e-01 -9.951642e-01 1.622340e+00 -3.789388e-01 -5.266182e-01 8.585053e-01 > Atom coordinates: 5 H 3.501310e+00 9.831519e-01 -1.701053e+00 1.852814e+00 5.202616e-01 -9.001586e-01 > Atom coordinates: 6 H 3.427024e+00 9.874491e-01 1.772603e+00 1.813503e+00 5.225355e-01 9.380212e-01 > Atom coordinates: 7 H 3.516617e+00 -1.965010e+00 1.023135e-03 1.860914e+00 -1.039838e+00 5.414196e-04 < Transition Rate: 0.600000 > Transition Rate: 0.400000 ------------------------------------------------ ---------- Test of PM3/PDDG/RPMD ------------- ------------------------------------------------ >>> C2H6 <<< MPI processes: 1 MKL_NUM_THREADS:1 OMP_NUM_THREADS:1 command: ../src/molds < c2h6_pm3pddg_rpmd.in > temp.dat command: diff c2h6_pm3pddg_rpmd.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < Energy of MO: 0 occ -1.297915e+00 -3.531835e+01 < Energy of MO: 1 occ -8.489217e-01 -2.310052e+01 < Energy of MO: 2 occ -5.686044e-01 -1.547264e+01 < Energy of MO: 3 occ -5.624446e-01 -1.530502e+01 < Energy of MO: 4 occ -5.002636e-01 -1.361297e+01 < Energy of MO: 5 occ -4.383585e-01 -1.192844e+01 < Energy of MO: 6 occ -4.311909e-01 -1.173340e+01 < Energy of MO: 7 unocc 1.409515e-01 3.835518e+00 < Energy of MO: 8 unocc 1.510588e-01 4.110553e+00 < Energy of MO: 9 unocc 1.612480e-01 4.387815e+00 < Energy of MO: 10 unocc 1.661442e-01 4.521050e+00 < Energy of MO: 11 unocc 1.796343e-01 4.888138e+00 < Energy of MO: 12 unocc 1.902056e-01 5.175800e+00 < Energy of MO: 13 unocc 1.967719e-01 5.354478e+00 > Energy of MO: 0 occ -3.520321e+00 -9.579358e+01 > Energy of MO: 1 occ -3.069958e+00 -8.353849e+01 > Energy of MO: 2 occ -2.770885e+00 -7.540023e+01 > Energy of MO: 3 occ -2.769276e+00 -7.535644e+01 > Energy of MO: 4 occ -2.674209e+00 -7.276951e+01 > Energy of MO: 5 occ -2.609027e+00 -7.099579e+01 > Energy of MO: 6 occ -2.550163e+00 -6.939403e+01 > Energy of MO: 7 unocc -2.486547e+00 -6.766292e+01 > Energy of MO: 8 unocc -2.451997e+00 -6.672277e+01 > Energy of MO: 9 unocc -2.450017e+00 -6.666889e+01 > Energy of MO: 10 unocc -2.397879e+00 -6.525012e+01 > Energy of MO: 11 unocc -2.048599e+00 -5.574566e+01 > Energy of MO: 12 unocc -1.979886e+00 -5.387587e+01 > Energy of MO: 13 unocc -1.958877e+00 -5.330417e+01 < Electronic energy(SCF): -1.229895e+01 -3.346740e+02 > Electronic energy(SCF): 3.817393e+00 1.038774e+02 < Core repulsion energy: 2.186917e+01 5.950952e+02 > Core repulsion energy: 2.184850e+01 5.945327e+02 < Total Dipole moment(SCF): -1.767077e-02 -3.214506e-02 -9.724561e-03 3.794902e-02 -4.491462e-02 -8.170460e-02 -2.471737e-02 9.645680e-02 > Total Dipole moment(SCF): 6.769482e+00 -1.778004e-01 -2.303844e-02 6.771856e+00 1.720631e+01 -4.519236e-01 -5.855789e-02 1.721234e+01 < Electronic Dipole moment(SCF): -4.175535e-03 -2.395764e-02 5.385741e-03 2.490803e-02 -1.061315e-02 -6.089426e-02 1.368919e-02 6.330991e-02 > Electronic Dipole moment(SCF): 6.807421e+00 -1.616314e-01 -1.283058e-02 6.809352e+00 1.730274e+01 -4.108261e-01 -3.261209e-02 1.730765e+01 < Core Dipole moment: -1.349523e-02 -8.187417e-03 -1.511030e-02 2.185123e-02 -3.430146e-02 -2.081034e-02 -3.840656e-02 5.554030e-02 > Core Dipole moment: -3.793922e-02 -1.616900e-02 -1.020786e-02 4.248555e-02 -9.643190e-02 -4.109751e-02 -2.594580e-02 1.079875e-01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.693777e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.691454e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.317303e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.706716e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.848992e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.817825e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.795944e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.365529e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -7.812730e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.549048e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Energy of MO: 0 occ -1.296716e+00 -3.528572e+01 < Energy of MO: 1 occ -8.482190e-01 -2.308140e+01 < Energy of MO: 2 occ -5.686266e-01 -1.547324e+01 < Energy of MO: 3 occ -5.620132e-01 -1.529328e+01 < Energy of MO: 4 occ -4.991836e-01 -1.358358e+01 < Energy of MO: 5 occ -4.385480e-01 -1.193359e+01 < Energy of MO: 6 occ -4.313831e-01 -1.173863e+01 < Energy of MO: 7 unocc 1.408110e-01 3.831693e+00 < Energy of MO: 8 unocc 1.506251e-01 4.098751e+00 < Energy of MO: 9 unocc 1.612541e-01 4.387981e+00 < Energy of MO: 10 unocc 1.663367e-01 4.526289e+00 < Energy of MO: 11 unocc 1.789305e-01 4.868986e+00 < Energy of MO: 12 unocc 1.900729e-01 5.172188e+00 < Energy of MO: 13 unocc 1.965842e-01 5.349370e+00 > Energy of MO: 0 occ -3.516374e+00 -9.568618e+01 > Energy of MO: 1 occ -3.064923e+00 -8.340147e+01 > Energy of MO: 2 occ -2.767503e+00 -7.530820e+01 > Energy of MO: 3 occ -2.763729e+00 -7.520550e+01 > Energy of MO: 4 occ -2.669294e+00 -7.263576e+01 > Energy of MO: 5 occ -2.603603e+00 -7.084822e+01 > Energy of MO: 6 occ -2.546885e+00 -6.930481e+01 > Energy of MO: 7 unocc -2.482571e+00 -6.755473e+01 > Energy of MO: 8 unocc -2.448340e+00 -6.662327e+01 > Energy of MO: 9 unocc -2.445039e+00 -6.653344e+01 > Energy of MO: 10 unocc -2.392771e+00 -6.511112e+01 > Energy of MO: 11 unocc -2.040963e+00 -5.553788e+01 > Energy of MO: 12 unocc -1.971397e+00 -5.364488e+01 > Energy of MO: 13 unocc -1.956054e+00 -5.322737e+01 < Electronic energy(SCF): -1.229878e+01 -3.346696e+02 > Electronic energy(SCF): 3.768431e+00 1.025450e+02 < Core repulsion energy: 2.185311e+01 5.946582e+02 > Core repulsion energy: 2.185523e+01 5.947159e+02 < Total Dipole moment(SCF): -1.910801e-02 -4.503296e-02 -1.174052e-02 5.030828e-02 -4.856772e-02 -1.144624e-01 -2.984142e-02 1.278709e-01 > Total Dipole moment(SCF): 6.766195e+00 -1.320928e-01 -4.104997e-02 6.767609e+00 1.719796e+01 -3.357464e-01 -1.043386e-01 1.720155e+01 < Electronic Dipole moment(SCF): 2.306292e-02 -4.494687e-02 7.556174e-03 5.108047e-02 5.862011e-02 -1.142436e-01 1.920588e-02 1.298336e-01 > Electronic Dipole moment(SCF): 6.812814e+00 -1.234733e-01 -1.971660e-03 6.813933e+00 1.731645e+01 -3.138379e-01 -5.011462e-03 1.731929e+01 < Core Dipole moment: -4.217093e-02 -8.608975e-05 -1.929669e-02 4.637626e-02 -1.071878e-01 -2.188184e-04 -4.904730e-02 1.178767e-01 > Core Dipole moment: -4.661882e-02 -8.619443e-03 -3.907831e-02 6.143878e-02 -1.184932e-01 -2.190844e-02 -9.932718e-02 1.561618e-01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.709888e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.686167e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.216830e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.751061e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.850629e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.817966e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.863837e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.460228e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -7.980970e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.546687e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Energy of MO: 0 occ -1.295735e+00 -3.525902e+01 < Energy of MO: 1 occ -8.495138e-01 -2.311663e+01 < Energy of MO: 2 occ -5.677336e-01 -1.544894e+01 < Energy of MO: 3 occ -5.618485e-01 -1.528880e+01 < Energy of MO: 4 occ -4.991806e-01 -1.358350e+01 < Energy of MO: 5 occ -4.386827e-01 -1.193726e+01 < Energy of MO: 6 occ -4.317529e-01 -1.174869e+01 < Energy of MO: 7 unocc 1.405738e-01 3.825238e+00 < Energy of MO: 8 unocc 1.508256e-01 4.104206e+00 < Energy of MO: 9 unocc 1.615387e-01 4.395726e+00 < Energy of MO: 10 unocc 1.660657e-01 4.518915e+00 < Energy of MO: 11 unocc 1.791985e-01 4.876278e+00 < Energy of MO: 12 unocc 1.901046e-01 5.173052e+00 < Energy of MO: 13 unocc 1.966357e-01 5.350773e+00 > Energy of MO: 0 occ -3.514630e+00 -9.563871e+01 > Energy of MO: 1 occ -3.066599e+00 -8.344708e+01 > Energy of MO: 2 occ -2.765583e+00 -7.525594e+01 > Energy of MO: 3 occ -2.764478e+00 -7.522587e+01 > Energy of MO: 4 occ -2.670149e+00 -7.265902e+01 > Energy of MO: 5 occ -2.604736e+00 -7.087905e+01 > Energy of MO: 6 occ -2.545877e+00 -6.927740e+01 > Energy of MO: 7 unocc -2.482511e+00 -6.755311e+01 > Energy of MO: 8 unocc -2.446441e+00 -6.657159e+01 > Energy of MO: 9 unocc -2.446337e+00 -6.656874e+01 > Energy of MO: 10 unocc -2.393636e+00 -6.513467e+01 > Energy of MO: 11 unocc -2.044195e+00 -5.562582e+01 > Energy of MO: 12 unocc -1.975422e+00 -5.375439e+01 > Energy of MO: 13 unocc -1.955954e+00 -5.322465e+01 < Electronic energy(SCF): -1.229896e+01 -3.346743e+02 > Electronic energy(SCF): 3.779855e+00 1.028559e+02 < Core repulsion energy: 2.184272e+01 5.943754e+02 > Core repulsion energy: 2.183525e+01 5.941723e+02 < Total Dipole moment(SCF): 7.708811e-04 -2.567247e-02 -2.258148e-02 3.419931e-02 1.959385e-03 -6.525291e-02 -5.739641e-02 8.692600e-02 > Total Dipole moment(SCF): 6.822909e+00 -1.650119e-01 -2.397351e-02 6.824946e+00 1.734211e+01 -4.194185e-01 -6.093461e-02 1.734729e+01 < Electronic Dipole moment(SCF): 2.157063e-02 -2.166151e-03 1.174669e-02 2.465703e-02 5.482708e-02 -5.505807e-03 2.985711e-02 6.267192e-02 > Electronic Dipole moment(SCF): 6.826361e+00 -1.560322e-01 -1.770527e-02 6.828167e+00 1.735088e+01 -3.965944e-01 -4.500231e-02 1.735547e+01 < Core Dipole moment: -2.079975e-02 -2.350632e-02 -3.432817e-02 4.651451e-02 -5.286770e-02 -5.974711e-02 -8.725351e-02 1.182281e-01 > Core Dipole moment: -3.452343e-03 -8.979713e-03 -6.268245e-03 1.148237e-02 -8.774983e-03 -2.282416e-02 -1.593229e-02 2.918528e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.696594e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.687856e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.325685e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.632242e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.864605e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.864767e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.848834e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.308363e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -7.939445e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.549925e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Beads harmonic 5.253573e-05 1.429581e-03 > Beads harmonic 7.015976e-05 1.909160e-03 < (inc. core rep.) -3.689669e+01 -1.004018e+03 < Total -3.689664e+01 -1.004017e+03 > (inc. core rep.) 1.136568e+01 3.092784e+02 > Total 1.136575e+01 3.092803e+02 < Energy of MO: 0 occ -1.297916e+00 -3.531838e+01 < Energy of MO: 1 occ -8.489241e-01 -2.310059e+01 < Energy of MO: 2 occ -5.686037e-01 -1.547262e+01 < Energy of MO: 3 occ -5.624455e-01 -1.530504e+01 < Energy of MO: 4 occ -5.002641e-01 -1.361299e+01 < Energy of MO: 5 occ -4.383584e-01 -1.192843e+01 < Energy of MO: 6 occ -4.311923e-01 -1.173343e+01 < Energy of MO: 7 unocc 1.409516e-01 3.835518e+00 < Energy of MO: 8 unocc 1.510600e-01 4.110584e+00 < Energy of MO: 9 unocc 1.612496e-01 4.387859e+00 < Energy of MO: 10 unocc 1.661443e-01 4.521053e+00 < Energy of MO: 11 unocc 1.796342e-01 4.888136e+00 < Energy of MO: 12 unocc 1.902070e-01 5.175837e+00 < Energy of MO: 13 unocc 1.967713e-01 5.354462e+00 > Energy of MO: 0 occ -3.519705e+00 -9.577681e+01 > Energy of MO: 1 occ -3.069494e+00 -8.352585e+01 > Energy of MO: 2 occ -2.770463e+00 -7.538873e+01 > Energy of MO: 3 occ -2.768854e+00 -7.534497e+01 > Energy of MO: 4 occ -2.673778e+00 -7.275778e+01 > Energy of MO: 5 occ -2.608587e+00 -7.098384e+01 > Energy of MO: 6 occ -2.549755e+00 -6.938293e+01 > Energy of MO: 7 unocc -2.486165e+00 -6.765254e+01 > Energy of MO: 8 unocc -2.451575e+00 -6.671129e+01 > Energy of MO: 9 unocc -2.449596e+00 -6.665742e+01 > Energy of MO: 10 unocc -2.397422e+00 -6.523770e+01 > Energy of MO: 11 unocc -2.048111e+00 -5.573237e+01 > Energy of MO: 12 unocc -1.979404e+00 -5.386276e+01 > Energy of MO: 13 unocc -1.958384e+00 -5.329076e+01 < Electronic energy(SCF): -1.229895e+01 -3.346741e+02 > Electronic energy(SCF): 3.813655e+00 1.037757e+02 < Core repulsion energy: 2.186919e+01 5.950958e+02 > Core repulsion energy: 2.184549e+01 5.944507e+02 < Total Dipole moment(SCF): -1.766411e-02 -3.213543e-02 -9.720737e-03 3.793678e-02 -4.489770e-02 -8.168013e-02 -2.470765e-02 9.642570e-02 > Total Dipole moment(SCF): 6.771660e+00 -1.778842e-01 -2.305962e-02 6.774035e+00 1.721185e+01 -4.521367e-01 -5.861171e-02 1.721788e+01 < Electronic Dipole moment(SCF): -4.170311e-03 -2.395647e-02 5.385718e-03 2.490602e-02 -1.059988e-02 -6.089129e-02 1.368913e-02 6.330481e-02 > Electronic Dipole moment(SCF): 6.809794e+00 -1.616969e-01 -1.285545e-02 6.811725e+00 1.730877e+01 -4.109926e-01 -3.267530e-02 1.731368e+01 < Core Dipole moment: -1.349380e-02 -8.178957e-03 -1.510646e-02 2.184452e-02 -3.429783e-02 -2.078884e-02 -3.839679e-02 5.552324e-02 > Core Dipole moment: -3.813427e-02 -1.618736e-02 -1.020417e-02 4.266589e-02 -9.692766e-02 -4.114418e-02 -2.593641e-02 1.084459e-01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.693770e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.691445e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.317255e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.706718e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.848973e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.817805e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.795928e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.365473e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -7.823894e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.549417e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Energy of MO: 0 occ -1.296718e+00 -3.528576e+01 < Energy of MO: 1 occ -8.482216e-01 -2.308147e+01 < Energy of MO: 2 occ -5.686260e-01 -1.547322e+01 < Energy of MO: 3 occ -5.620142e-01 -1.529331e+01 < Energy of MO: 4 occ -4.991843e-01 -1.358361e+01 < Energy of MO: 5 occ -4.385479e-01 -1.193359e+01 < Energy of MO: 6 occ -4.313845e-01 -1.173866e+01 < Energy of MO: 7 unocc 1.408111e-01 3.831696e+00 < Energy of MO: 8 unocc 1.506263e-01 4.098784e+00 < Energy of MO: 9 unocc 1.612557e-01 4.388026e+00 < Energy of MO: 10 unocc 1.663368e-01 4.526292e+00 < Energy of MO: 11 unocc 1.789306e-01 4.868987e+00 < Energy of MO: 12 unocc 1.900743e-01 5.172226e+00 < Energy of MO: 13 unocc 1.965837e-01 5.349357e+00 > Energy of MO: 0 occ -3.515763e+00 -9.566956e+01 > Energy of MO: 1 occ -3.064464e+00 -8.338898e+01 > Energy of MO: 2 occ -2.767085e+00 -7.529681e+01 > Energy of MO: 3 occ -2.763311e+00 -7.519413e+01 > Energy of MO: 4 occ -2.668868e+00 -7.262417e+01 > Energy of MO: 5 occ -2.603170e+00 -7.083642e+01 > Energy of MO: 6 occ -2.546481e+00 -6.929382e+01 > Energy of MO: 7 unocc -2.482193e+00 -6.754445e+01 > Energy of MO: 8 unocc -2.447922e+00 -6.661189e+01 > Energy of MO: 9 unocc -2.444622e+00 -6.652208e+01 > Energy of MO: 10 unocc -2.392320e+00 -6.509887e+01 > Energy of MO: 11 unocc -2.040481e+00 -5.552477e+01 > Energy of MO: 12 unocc -1.970921e+00 -5.363193e+01 > Energy of MO: 13 unocc -1.955571e+00 -5.321421e+01 < Electronic energy(SCF): -1.229879e+01 -3.346697e+02 > Electronic energy(SCF): 3.764739e+00 1.024446e+02 < Core repulsion energy: 2.185314e+01 5.946589e+02 > Core repulsion energy: 2.185223e+01 5.946341e+02 < Total Dipole moment(SCF): -1.909655e-02 -4.502045e-02 -1.173560e-02 5.029158e-02 -4.853861e-02 -1.144306e-01 -2.982892e-02 1.278285e-01 > Total Dipole moment(SCF): 6.768342e+00 -1.321544e-01 -4.102294e-02 6.769756e+00 1.720341e+01 -3.359031e-01 -1.042699e-01 1.720701e+01 < Electronic Dipole moment(SCF): 2.306851e-02 -4.494290e-02 7.556060e-03 5.107950e-02 5.863431e-02 -1.142335e-01 1.920559e-02 1.298312e-01 > Electronic Dipole moment(SCF): 6.815154e+00 -1.235195e-01 -1.943286e-03 6.816274e+00 1.732240e+01 -3.139552e-01 -4.939342e-03 1.732524e+01 < Core Dipole moment: -4.216506e-02 -7.754062e-05 -1.929166e-02 4.636881e-02 -1.071729e-01 -1.970886e-04 -4.903451e-02 1.178578e-01 > Core Dipole moment: -4.681263e-02 -8.634960e-03 -3.907966e-02 6.158900e-02 -1.189859e-01 -2.194788e-02 -9.933060e-02 1.565436e-01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.709879e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.686158e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.216792e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.751060e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.850610e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.817946e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.863812e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.460159e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -7.991996e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.547056e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Energy of MO: 0 occ -1.295736e+00 -3.525906e+01 < Energy of MO: 1 occ -8.495162e-01 -2.311670e+01 < Energy of MO: 2 occ -5.677330e-01 -1.544892e+01 < Energy of MO: 3 occ -5.618495e-01 -1.528883e+01 < Energy of MO: 4 occ -4.991814e-01 -1.358352e+01 < Energy of MO: 5 occ -4.386826e-01 -1.193726e+01 < Energy of MO: 6 occ -4.317542e-01 -1.174872e+01 < Energy of MO: 7 unocc 1.405739e-01 3.825240e+00 < Energy of MO: 8 unocc 1.508268e-01 4.104240e+00 < Energy of MO: 9 unocc 1.615402e-01 4.395767e+00 < Energy of MO: 10 unocc 1.660660e-01 4.518922e+00 < Energy of MO: 11 unocc 1.791984e-01 4.876276e+00 < Energy of MO: 12 unocc 1.901060e-01 5.173090e+00 < Energy of MO: 13 unocc 1.966351e-01 5.350756e+00 > Energy of MO: 0 occ -3.514015e+00 -9.562199e+01 > Energy of MO: 1 occ -3.066135e+00 -8.343444e+01 > Energy of MO: 2 occ -2.765160e+00 -7.524444e+01 > Energy of MO: 3 occ -2.764056e+00 -7.521438e+01 > Energy of MO: 4 occ -2.669717e+00 -7.264728e+01 > Energy of MO: 5 occ -2.604297e+00 -7.086709e+01 > Energy of MO: 6 occ -2.545470e+00 -6.926631e+01 > Energy of MO: 7 unocc -2.482129e+00 -6.754269e+01 > Energy of MO: 8 unocc -2.446020e+00 -6.656012e+01 > Energy of MO: 9 unocc -2.445914e+00 -6.655725e+01 > Energy of MO: 10 unocc -2.393179e+00 -6.512224e+01 > Energy of MO: 11 unocc -2.043707e+00 -5.561255e+01 > Energy of MO: 12 unocc -1.974941e+00 -5.374130e+01 > Energy of MO: 13 unocc -1.955461e+00 -5.321122e+01 < Electronic energy(SCF): -1.229896e+01 -3.346744e+02 > Electronic energy(SCF): 3.776118e+00 1.027542e+02 < Core repulsion energy: 2.184274e+01 5.943761e+02 > Core repulsion energy: 2.183226e+01 5.940908e+02 < Total Dipole moment(SCF): 7.715686e-04 -2.566267e-02 -2.257125e-02 3.418522e-02 1.961132e-03 -6.522802e-02 -5.737041e-02 8.689019e-02 > Total Dipole moment(SCF): 6.825071e+00 -1.651204e-01 -2.399506e-02 6.827111e+00 1.734760e+01 -4.196943e-01 -6.098938e-02 1.735279e+01 < Electronic Dipole moment(SCF): 2.156984e-02 -2.167186e-03 1.174642e-02 2.465630e-02 5.482508e-02 -5.508438e-03 2.985643e-02 6.267008e-02 > Electronic Dipole moment(SCF): 6.828716e+00 -1.561177e-01 -1.772740e-02 6.830523e+00 1.735687e+01 -3.968117e-01 -4.505857e-02 1.736146e+01 < Core Dipole moment: -2.079827e-02 -2.349549e-02 -3.431767e-02 4.650063e-02 -5.286395e-02 -5.971958e-02 -8.722684e-02 1.181928e-01 > Core Dipole moment: -3.644066e-03 -9.002705e-03 -6.267662e-03 1.155904e-02 -9.262294e-03 -2.288260e-02 -1.593081e-02 2.938016e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.696587e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.687847e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.325638e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.632252e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.864583e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.864744e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.848810e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.308311e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -7.950591e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.550287e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Beads kinetic 3.885185e-06 1.057221e-04 < Beads harmonic 5.252146e-05 1.429193e-03 > Beads kinetic 6.207914e-03 1.689273e-01 > Beads harmonic 7.015994e-05 1.909164e-03 < (inc. core rep.) -3.689669e+01 -1.004018e+03 < Total -3.689664e+01 -1.004017e+03 < Error 5.540741e-10 1.507724e-08 > (inc. core rep.) 1.135451e+01 3.089745e+02 > Total 1.136079e+01 3.091453e+02 > Error 4.958927e-03 1.349404e-01 < Energy of MO: 0 occ -1.297920e+00 -3.531848e+01 < Energy of MO: 1 occ -8.489313e-01 -2.310078e+01 < Energy of MO: 2 occ -5.686017e-01 -1.547256e+01 < Energy of MO: 3 occ -5.624482e-01 -1.530512e+01 < Energy of MO: 4 occ -5.002659e-01 -1.361304e+01 < Energy of MO: 5 occ -4.383580e-01 -1.192842e+01 < Energy of MO: 6 occ -4.311965e-01 -1.173355e+01 < Energy of MO: 7 unocc 1.409517e-01 3.835521e+00 < Energy of MO: 8 unocc 1.510633e-01 4.110675e+00 < Energy of MO: 9 unocc 1.612544e-01 4.387990e+00 < Energy of MO: 10 unocc 1.661446e-01 4.521061e+00 < Energy of MO: 11 unocc 1.796340e-01 4.888128e+00 < Energy of MO: 12 unocc 1.902111e-01 5.175948e+00 < Energy of MO: 13 unocc 1.967696e-01 5.354415e+00 > Energy of MO: 0 occ -3.517857e+00 -9.572653e+01 > Energy of MO: 1 occ -3.068100e+00 -8.348792e+01 > Energy of MO: 2 occ -2.769194e+00 -7.535421e+01 > Energy of MO: 3 occ -2.767589e+00 -7.531052e+01 > Energy of MO: 4 occ -2.672484e+00 -7.272258e+01 > Energy of MO: 5 occ -2.607269e+00 -7.094796e+01 > Energy of MO: 6 occ -2.548531e+00 -6.934960e+01 > Energy of MO: 7 unocc -2.485020e+00 -6.762138e+01 > Energy of MO: 8 unocc -2.450309e+00 -6.667683e+01 > Energy of MO: 9 unocc -2.448331e+00 -6.662301e+01 > Energy of MO: 10 unocc -2.396053e+00 -6.520044e+01 > Energy of MO: 11 unocc -2.046645e+00 -5.569250e+01 > Energy of MO: 12 unocc -1.977959e+00 -5.382343e+01 > Energy of MO: 13 unocc -1.956906e+00 -5.325055e+01 < Electronic energy(SCF): -1.229895e+01 -3.346742e+02 > Electronic energy(SCF): 3.802442e+00 1.034705e+02 < Core repulsion energy: 2.186925e+01 5.950974e+02 > Core repulsion energy: 2.183645e+01 5.942048e+02 < Total Dipole moment(SCF): -1.764415e-02 -3.210655e-02 -9.709265e-03 3.790009e-02 -4.484698e-02 -8.160673e-02 -2.467850e-02 9.633243e-02 > Total Dipole moment(SCF): 6.778191e+00 -1.781358e-01 -2.312400e-02 6.780571e+00 1.722845e+01 -4.527762e-01 -5.877537e-02 1.723450e+01 < Electronic Dipole moment(SCF): -4.154642e-03 -2.395297e-02 5.385650e-03 2.490002e-02 -1.056005e-02 -6.088238e-02 1.368896e-02 6.328955e-02 > Electronic Dipole moment(SCF): 6.816911e+00 -1.618934e-01 -1.293091e-02 6.818845e+00 1.732686e+01 -4.114919e-01 -3.286710e-02 1.733178e+01 < Core Dipole moment: -1.348951e-02 -8.153583e-03 -1.509492e-02 2.182440e-02 -3.428693e-02 -2.072435e-02 -3.836746e-02 5.547210e-02 > Core Dipole moment: -3.871954e-02 -1.624247e-02 -1.019309e-02 4.320787e-02 -9.841528e-02 -4.128426e-02 -2.590826e-02 1.098235e-01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.693751e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.691417e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.317111e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.706721e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.848915e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.817747e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.795882e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.365306e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -7.857406e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.550522e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Energy of MO: 0 occ -1.296722e+00 -3.528589e+01 < Energy of MO: 1 occ -8.482295e-01 -2.308169e+01 < Energy of MO: 2 occ -5.686241e-01 -1.547317e+01 < Energy of MO: 3 occ -5.620172e-01 -1.529339e+01 < Energy of MO: 4 occ -4.991866e-01 -1.358367e+01 < Energy of MO: 5 occ -4.385477e-01 -1.193358e+01 < Energy of MO: 6 occ -4.313887e-01 -1.173878e+01 < Energy of MO: 7 unocc 1.408115e-01 3.831706e+00 < Energy of MO: 8 unocc 1.506300e-01 4.098884e+00 < Energy of MO: 9 unocc 1.612606e-01 4.388159e+00 < Energy of MO: 10 unocc 1.663372e-01 4.526301e+00 < Energy of MO: 11 unocc 1.789307e-01 4.868990e+00 < Energy of MO: 12 unocc 1.900784e-01 5.172339e+00 < Energy of MO: 13 unocc 1.965822e-01 5.349317e+00 > Energy of MO: 0 occ -3.513926e+00 -9.561956e+01 > Energy of MO: 1 occ -3.063082e+00 -8.335138e+01 > Energy of MO: 2 occ -2.765822e+00 -7.526244e+01 > Energy of MO: 3 occ -2.762054e+00 -7.515991e+01 > Energy of MO: 4 occ -2.667584e+00 -7.258925e+01 > Energy of MO: 5 occ -2.601865e+00 -7.080091e+01 > Energy of MO: 6 occ -2.545264e+00 -6.926072e+01 > Energy of MO: 7 unocc -2.481055e+00 -6.751348e+01 > Energy of MO: 8 unocc -2.446664e+00 -6.657764e+01 > Energy of MO: 9 unocc -2.443365e+00 -6.648788e+01 > Energy of MO: 10 unocc -2.390965e+00 -6.506198e+01 > Energy of MO: 11 unocc -2.039032e+00 -5.548533e+01 > Energy of MO: 12 unocc -1.969491e+00 -5.359301e+01 > Energy of MO: 13 unocc -1.954110e+00 -5.317448e+01 < Electronic energy(SCF): -1.229879e+01 -3.346698e+02 > Electronic energy(SCF): 3.753646e+00 1.021427e+02 < Core repulsion energy: 2.185321e+01 5.946609e+02 > Core repulsion energy: 2.184322e+01 5.943890e+02 < Total Dipole moment(SCF): -1.906220e-02 -4.498292e-02 -1.172084e-02 5.024151e-02 -4.845128e-02 -1.143352e-01 -2.979142e-02 1.277012e-01 > Total Dipole moment(SCF): 6.774783e+00 -1.323444e-01 -4.093750e-02 6.776199e+00 1.721978e+01 -3.363861e-01 -1.040528e-01 1.722338e+01 < Electronic Dipole moment(SCF): 2.308527e-02 -4.493102e-02 7.555716e-03 5.107656e-02 5.867691e-02 -1.142033e-01 1.920472e-02 1.298237e-01 > Electronic Dipole moment(SCF): 6.822177e+00 -1.236629e-01 -1.853754e-03 6.823298e+00 1.734025e+01 -3.143198e-01 -4.711775e-03 1.734310e+01 < Core Dipole moment: -4.214747e-02 -5.190058e-05 -1.927656e-02 4.634649e-02 -1.071282e-01 -1.319182e-04 -4.899614e-02 1.178011e-01 > Core Dipole moment: -4.739421e-02 -8.681537e-03 -3.908374e-02 6.204127e-02 -1.204641e-01 -2.206627e-02 -9.934099e-02 1.576932e-01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.709854e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.686132e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.216677e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.751056e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.850556e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.817883e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.863737e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.459950e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -8.025140e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.548160e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Energy of MO: 0 occ -1.295741e+00 -3.525919e+01 < Energy of MO: 1 occ -8.495234e-01 -2.311689e+01 < Energy of MO: 2 occ -5.677312e-01 -1.544888e+01 < Energy of MO: 3 occ -5.618525e-01 -1.528891e+01 < Energy of MO: 4 occ -4.991835e-01 -1.358358e+01 < Energy of MO: 5 occ -4.386822e-01 -1.193725e+01 < Energy of MO: 6 occ -4.317583e-01 -1.174884e+01 < Energy of MO: 7 unocc 1.405741e-01 3.825246e+00 < Energy of MO: 8 unocc 1.508306e-01 4.104343e+00 < Energy of MO: 9 unocc 1.615447e-01 4.395891e+00 < Energy of MO: 10 unocc 1.660668e-01 4.518943e+00 < Energy of MO: 11 unocc 1.791982e-01 4.876269e+00 < Energy of MO: 12 unocc 1.901102e-01 5.173203e+00 < Energy of MO: 13 unocc 1.966333e-01 5.350707e+00 > Energy of MO: 0 occ -3.512173e+00 -9.557186e+01 > Energy of MO: 1 occ -3.064741e+00 -8.339650e+01 > Energy of MO: 2 occ -2.763892e+00 -7.520994e+01 > Energy of MO: 3 occ -2.762789e+00 -7.517990e+01 > Energy of MO: 4 occ -2.668422e+00 -7.261204e+01 > Energy of MO: 5 occ -2.602978e+00 -7.083120e+01 > Energy of MO: 6 occ -2.544247e+00 -6.923303e+01 > Energy of MO: 7 unocc -2.480980e+00 -6.751145e+01 > Energy of MO: 8 unocc -2.444756e+00 -6.652574e+01 > Energy of MO: 9 unocc -2.444647e+00 -6.652277e+01 > Energy of MO: 10 unocc -2.391810e+00 -6.508497e+01 > Energy of MO: 11 unocc -2.042244e+00 -5.557273e+01 > Energy of MO: 12 unocc -1.973498e+00 -5.370204e+01 > Energy of MO: 13 unocc -1.953981e+00 -5.317095e+01 < Electronic energy(SCF): -1.229896e+01 -3.346745e+02 > Electronic energy(SCF): 3.764913e+00 1.024493e+02 < Core repulsion energy: 2.184282e+01 5.943780e+02 > Core repulsion energy: 2.182328e+01 5.938465e+02 < Total Dipole moment(SCF): 7.736333e-04 -2.563330e-02 -2.254057e-02 3.414297e-02 1.966380e-03 -6.515337e-02 -5.729243e-02 8.678278e-02 > Total Dipole moment(SCF): 6.831559e+00 -1.654464e-01 -2.404996e-02 6.833604e+00 1.736409e+01 -4.205229e-01 -6.112892e-02 1.736929e+01 < Electronic Dipole moment(SCF): 2.156748e-02 -2.170292e-03 1.174563e-02 2.465413e-02 5.481907e-02 -5.516334e-03 2.985441e-02 6.266455e-02 > Electronic Dipole moment(SCF): 6.835778e+00 -1.563747e-01 -1.778405e-02 6.837590e+00 1.737482e+01 -3.974649e-01 -4.520255e-02 1.737942e+01 < Core Dipole moment: -2.079384e-02 -2.346301e-02 -3.428620e-02 4.645902e-02 -5.285269e-02 -5.963704e-02 -8.714683e-02 1.180871e-01 > Core Dipole moment: -4.219383e-03 -9.071684e-03 -6.265916e-03 1.180510e-02 -1.072460e-02 -2.305792e-02 -1.592637e-02 3.000557e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.696568e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.687819e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.325496e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.632285e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.864518e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.864675e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.848737e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.308156e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -7.984041e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.551374e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Beads kinetic 1.553185e-05 4.226464e-04 < Beads harmonic 5.247868e-05 1.428029e-03 > Beads kinetic 2.480620e-02 6.750165e-01 > Beads harmonic 7.016060e-05 1.909182e-03 < (inc. core rep.) -3.689670e+01 -1.004018e+03 < Total -3.689664e+01 -1.004017e+03 < Error 2.215110e-09 6.027669e-08 > (inc. core rep.) 1.132100e+01 3.080626e+02 > Total 1.134588e+01 3.087395e+02 > Error 1.987254e-02 5.407638e-01 < Energy of MO: 0 occ -1.297926e+00 -3.531865e+01 < Energy of MO: 1 occ -8.489434e-01 -2.310111e+01 < Energy of MO: 2 occ -5.685982e-01 -1.547247e+01 < Energy of MO: 3 occ -5.624527e-01 -1.530524e+01 < Energy of MO: 4 occ -5.002688e-01 -1.361312e+01 < Energy of MO: 5 occ -4.383574e-01 -1.192841e+01 < Energy of MO: 6 occ -4.312034e-01 -1.173374e+01 < Energy of MO: 7 unocc 1.409518e-01 3.835525e+00 < Energy of MO: 8 unocc 1.510689e-01 4.110827e+00 < Energy of MO: 9 unocc 1.612624e-01 4.388209e+00 < Energy of MO: 10 unocc 1.661451e-01 4.521075e+00 < Energy of MO: 11 unocc 1.796335e-01 4.888115e+00 < Energy of MO: 12 unocc 1.902178e-01 5.176132e+00 < Energy of MO: 13 unocc 1.967667e-01 5.354337e+00 > Energy of MO: 0 occ -3.514778e+00 -9.564274e+01 > Energy of MO: 1 occ -3.065776e+00 -8.342467e+01 > Energy of MO: 2 occ -2.767079e+00 -7.529665e+01 > Energy of MO: 3 occ -2.765478e+00 -7.525308e+01 > Energy of MO: 4 occ -2.670328e+00 -7.266390e+01 > Energy of MO: 5 occ -2.605069e+00 -7.088810e+01 > Energy of MO: 6 occ -2.546489e+00 -6.929403e+01 > Energy of MO: 7 unocc -2.483110e+00 -6.756940e+01 > Energy of MO: 8 unocc -2.448198e+00 -6.661939e+01 > Energy of MO: 9 unocc -2.446223e+00 -6.656564e+01 > Energy of MO: 10 unocc -2.393768e+00 -6.513827e+01 > Energy of MO: 11 unocc -2.044203e+00 -5.562603e+01 > Energy of MO: 12 unocc -1.975550e+00 -5.375787e+01 > Energy of MO: 13 unocc -1.954443e+00 -5.318353e+01 < Electronic energy(SCF): -1.229896e+01 -3.346743e+02 > Electronic energy(SCF): 3.783757e+00 1.029621e+02 < Core repulsion energy: 2.186935e+01 5.951001e+02 > Core repulsion energy: 2.182142e+01 5.937959e+02 < Total Dipole moment(SCF): -1.761090e-02 -3.205845e-02 -9.690154e-03 3.783896e-02 -4.476245e-02 -8.148446e-02 -2.462992e-02 9.617706e-02 > Total Dipole moment(SCF): 6.789076e+00 -1.785553e-01 -2.323413e-02 6.791463e+00 1.725611e+01 -4.538423e-01 -5.905528e-02 1.726218e+01 < Electronic Dipole moment(SCF): -4.128532e-03 -2.394713e-02 5.385535e-03 2.489003e-02 -1.049368e-02 -6.086754e-02 1.368867e-02 6.326417e-02 > Electronic Dipole moment(SCF): 6.828771e+00 -1.622209e-01 -1.305944e-02 6.830710e+00 1.735701e+01 -4.123245e-01 -3.319380e-02 1.736194e+01 < Core Dipole moment: -1.348237e-02 -8.111317e-03 -1.507569e-02 2.179092e-02 -3.426877e-02 -2.061691e-02 -3.831859e-02 5.538700e-02 > Core Dipole moment: -3.969548e-02 -1.633439e-02 -1.017469e-02 4.411425e-02 -1.008959e-01 -4.151788e-02 -2.586148e-02 1.121273e-01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.693718e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.691372e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.316871e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.706727e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.848819e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.817651e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.795805e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.365026e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -7.913327e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.552361e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Energy of MO: 0 occ -1.296730e+00 -3.528610e+01 < Energy of MO: 1 occ -8.482428e-01 -2.308205e+01 < Energy of MO: 2 occ -5.686210e-01 -1.547309e+01 < Energy of MO: 3 occ -5.620221e-01 -1.529352e+01 < Energy of MO: 4 occ -4.991904e-01 -1.358377e+01 < Energy of MO: 5 occ -4.385473e-01 -1.193357e+01 < Energy of MO: 6 occ -4.313957e-01 -1.173897e+01 < Energy of MO: 7 unocc 1.408121e-01 3.831723e+00 < Energy of MO: 8 unocc 1.506361e-01 4.099050e+00 < Energy of MO: 9 unocc 1.612687e-01 4.388380e+00 < Energy of MO: 10 unocc 1.663378e-01 4.526317e+00 < Energy of MO: 11 unocc 1.789309e-01 4.868995e+00 < Energy of MO: 12 unocc 1.900853e-01 5.172527e+00 < Energy of MO: 13 unocc 1.965797e-01 5.349250e+00 > Energy of MO: 0 occ -3.510866e+00 -9.553630e+01 > Energy of MO: 1 occ -3.060779e+00 -8.328871e+01 > Energy of MO: 2 occ -2.763716e+00 -7.520515e+01 > Energy of MO: 3 occ -2.759958e+00 -7.510288e+01 > Energy of MO: 4 occ -2.665446e+00 -7.253106e+01 > Energy of MO: 5 occ -2.599689e+00 -7.074169e+01 > Energy of MO: 6 occ -2.543237e+00 -6.920555e+01 > Energy of MO: 7 unocc -2.479157e+00 -6.746183e+01 > Energy of MO: 8 unocc -2.444566e+00 -6.652057e+01 > Energy of MO: 9 unocc -2.441271e+00 -6.643089e+01 > Energy of MO: 10 unocc -2.388704e+00 -6.500047e+01 > Energy of MO: 11 unocc -2.036617e+00 -5.541961e+01 > Energy of MO: 12 unocc -1.967109e+00 -5.352819e+01 > Energy of MO: 13 unocc -1.951679e+00 -5.310830e+01 < Electronic energy(SCF): -1.229880e+01 -3.346700e+02 > Electronic energy(SCF): 3.735160e+00 1.016397e+02 < Core repulsion energy: 2.185333e+01 5.946642e+02 > Core repulsion energy: 2.182824e+01 5.939814e+02 < Total Dipole moment(SCF): -1.900496e-02 -4.492042e-02 -1.169627e-02 5.015810e-02 -4.830579e-02 -1.141763e-01 -2.972895e-02 1.274892e-01 > Total Dipole moment(SCF): 6.785515e+00 -1.326588e-01 -4.078251e-02 6.786934e+00 1.724706e+01 -3.371851e-01 -1.036588e-01 1.725067e+01 < Electronic Dipole moment(SCF): 2.311318e-02 -4.491123e-02 7.555141e-03 5.107169e-02 5.874787e-02 -1.141530e-01 1.920326e-02 1.298113e-01 > Electronic Dipole moment(SCF): 6.833879e+00 -1.238995e-01 -1.691866e-03 6.835002e+00 1.736999e+01 -3.149212e-01 -4.300295e-03 1.737285e+01 < Core Dipole moment: -4.211814e-02 -9.191710e-06 -1.925141e-02 4.630934e-02 -1.070537e-01 -2.336300e-05 -4.893220e-02 1.177066e-01 > Core Dipole moment: -4.836397e-02 -8.759260e-03 -3.909064e-02 6.280029e-02 -1.229290e-01 -2.226382e-02 -9.935853e-02 1.596225e-01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.709812e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.686087e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.216486e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.751051e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.850464e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.817779e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.863612e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.459603e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -8.080446e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.549995e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Energy of MO: 0 occ -1.295749e+00 -3.525940e+01 < Energy of MO: 1 occ -8.495354e-01 -2.311722e+01 < Energy of MO: 2 occ -5.677282e-01 -1.544879e+01 < Energy of MO: 3 occ -5.618576e-01 -1.528904e+01 < Energy of MO: 4 occ -4.991872e-01 -1.358368e+01 < Energy of MO: 5 occ -4.386815e-01 -1.193723e+01 < Energy of MO: 6 occ -4.317651e-01 -1.174902e+01 < Energy of MO: 7 unocc 1.405744e-01 3.825256e+00 < Energy of MO: 8 unocc 1.508369e-01 4.104513e+00 < Energy of MO: 9 unocc 1.615523e-01 4.396097e+00 < Energy of MO: 10 unocc 1.660681e-01 4.518979e+00 < Energy of MO: 11 unocc 1.791977e-01 4.876257e+00 < Energy of MO: 12 unocc 1.901171e-01 5.173392e+00 < Energy of MO: 13 unocc 1.966303e-01 5.350625e+00 > Energy of MO: 0 occ -3.509104e+00 -9.548835e+01 > Energy of MO: 1 occ -3.062417e+00 -8.333327e+01 > Energy of MO: 2 occ -2.761778e+00 -7.515241e+01 > Energy of MO: 3 occ -2.760676e+00 -7.512243e+01 > Energy of MO: 4 occ -2.666263e+00 -7.255330e+01 > Energy of MO: 5 occ -2.600778e+00 -7.077134e+01 > Energy of MO: 6 occ -2.542209e+00 -6.917757e+01 > Energy of MO: 7 unocc -2.479065e+00 -6.745934e+01 > Energy of MO: 8 unocc -2.442650e+00 -6.646842e+01 > Energy of MO: 9 unocc -2.442536e+00 -6.646532e+01 > Energy of MO: 10 unocc -2.389526e+00 -6.502282e+01 > Energy of MO: 11 unocc -2.039805e+00 -5.550637e+01 > Energy of MO: 12 unocc -1.971094e+00 -5.363662e+01 > Energy of MO: 13 unocc -1.951516e+00 -5.310387e+01 < Electronic energy(SCF): -1.229897e+01 -3.346747e+02 > Electronic energy(SCF): 3.746244e+00 1.019413e+02 < Core repulsion energy: 2.184293e+01 5.943812e+02 > Core repulsion energy: 2.180835e+01 5.934401e+02 < Total Dipole moment(SCF): 7.770819e-04 -2.558439e-02 -2.248946e-02 3.407258e-02 1.975146e-03 -6.502903e-02 -5.716253e-02 8.660387e-02 > Total Dipole moment(SCF): 6.842365e+00 -1.659892e-01 -2.413349e-02 6.844420e+00 1.739156e+01 -4.219026e-01 -6.134121e-02 1.739678e+01 < Electronic Dipole moment(SCF): 2.156354e-02 -2.175472e-03 1.174429e-02 2.465051e-02 5.480907e-02 -5.529498e-03 2.985102e-02 6.265535e-02 > Electronic Dipole moment(SCF): 6.847543e+00 -1.568026e-01 -1.787045e-02 6.849362e+00 1.740472e+01 -3.985524e-01 -4.542217e-02 1.740934e+01 < Core Dipole moment: -2.078646e-02 -2.340891e-02 -3.423376e-02 4.638970e-02 -5.283393e-02 -5.949954e-02 -8.701355e-02 1.179109e-01 > Core Dipole moment: -5.178736e-03 -9.186668e-03 -6.263033e-03 1.226539e-02 -1.316304e-02 -2.335019e-02 -1.591904e-02 3.117551e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.696535e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.687773e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.325258e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.632338e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.864409e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.864560e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.848615e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.307896e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -8.039834e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.553180e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Beads kinetic 3.491332e-05 9.500474e-04 < Beads harmonic 5.240746e-05 1.426091e-03 > Beads kinetic 5.571889e-02 1.516200e+00 > Beads harmonic 7.016206e-05 1.909222e-03 < (inc. core rep.) -3.689672e+01 -1.004019e+03 < Total -3.689664e+01 -1.004017e+03 < Error 4.979285e-09 1.354943e-07 > (inc. core rep.) 1.126516e+01 3.065431e+02 > Total 1.132095e+01 3.080612e+02 > Error 4.479951e-02 1.219066e+00 < Energy of MO: 0 occ -1.297935e+00 -3.531889e+01 < Energy of MO: 1 occ -8.489603e-01 -2.310157e+01 < Energy of MO: 2 occ -5.685934e-01 -1.547234e+01 < Energy of MO: 3 occ -5.624589e-01 -1.530541e+01 < Energy of MO: 4 occ -5.002729e-01 -1.361323e+01 < Energy of MO: 5 occ -4.383566e-01 -1.192838e+01 < Energy of MO: 6 occ -4.312131e-01 -1.173400e+01 < Energy of MO: 7 unocc 1.409520e-01 3.835530e+00 < Energy of MO: 8 unocc 1.510767e-01 4.111040e+00 < Energy of MO: 9 unocc 1.612737e-01 4.388515e+00 < Energy of MO: 10 unocc 1.661459e-01 4.521095e+00 < Energy of MO: 11 unocc 1.796328e-01 4.888097e+00 < Energy of MO: 12 unocc 1.902273e-01 5.176391e+00 < Energy of MO: 13 unocc 1.967626e-01 5.354227e+00 > Energy of MO: 0 occ -3.510469e+00 -9.552550e+01 > Energy of MO: 1 occ -3.062520e+00 -8.333607e+01 > Energy of MO: 2 occ -2.764114e+00 -7.521598e+01 > Energy of MO: 3 occ -2.762519e+00 -7.517257e+01 > Energy of MO: 4 occ -2.667307e+00 -7.258171e+01 > Energy of MO: 5 occ -2.601984e+00 -7.080414e+01 > Energy of MO: 6 occ -2.543628e+00 -6.921618e+01 > Energy of MO: 7 unocc -2.480431e+00 -6.749651e+01 > Energy of MO: 8 unocc -2.445241e+00 -6.653894e+01 > Energy of MO: 9 unocc -2.443269e+00 -6.648527e+01 > Energy of MO: 10 unocc -2.390565e+00 -6.505111e+01 > Energy of MO: 11 unocc -2.040782e+00 -5.553294e+01 > Energy of MO: 12 unocc -1.972177e+00 -5.366609e+01 > Energy of MO: 13 unocc -1.950996e+00 -5.308971e+01 < Electronic energy(SCF): -1.229897e+01 -3.346746e+02 > Electronic energy(SCF): 3.757606e+00 1.022505e+02 < Core repulsion energy: 2.186949e+01 5.951038e+02 > Core repulsion energy: 2.180045e+01 5.932252e+02 < Total Dipole moment(SCF): -1.756436e-02 -3.199115e-02 -9.663414e-03 3.775344e-02 -4.464415e-02 -8.131341e-02 -2.456195e-02 9.595968e-02 > Total Dipole moment(SCF): 6.804309e+00 -1.791420e-01 -2.339723e-02 6.806707e+00 1.729483e+01 -4.553337e-01 -5.946985e-02 1.730093e+01 < Electronic Dipole moment(SCF): -4.091991e-03 -2.393896e-02 5.385370e-03 2.487610e-02 -1.040080e-02 -6.084678e-02 1.368825e-02 6.322876e-02 > Electronic Dipole moment(SCF): 6.845372e+00 -1.626788e-01 -1.324822e-02 6.847317e+00 1.739920e+01 -4.134884e-01 -3.367361e-02 1.740415e+01 < Core Dipole moment: -1.347237e-02 -8.052190e-03 -1.504878e-02 2.174416e-02 -3.424334e-02 -2.046663e-02 -3.825020e-02 5.526814e-02 > Core Dipole moment: -4.106276e-02 -1.646321e-02 -1.014902e-02 4.538932e-02 -1.043712e-01 -4.184531e-02 -2.579624e-02 1.153682e-01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.693672e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.691308e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.316535e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.706735e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.848685e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.817516e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.795696e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.364635e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -7.991752e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.554927e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Energy of MO: 0 occ -1.296741e+00 -3.528640e+01 < Energy of MO: 1 occ -8.482613e-01 -2.308255e+01 < Energy of MO: 2 occ -5.686166e-01 -1.547297e+01 < Energy of MO: 3 occ -5.620290e-01 -1.529371e+01 < Energy of MO: 4 occ -4.991957e-01 -1.358391e+01 < Energy of MO: 5 occ -4.385467e-01 -1.193356e+01 < Energy of MO: 6 occ -4.314055e-01 -1.173924e+01 < Energy of MO: 7 unocc 1.408130e-01 3.831746e+00 < Energy of MO: 8 unocc 1.506446e-01 4.099282e+00 < Energy of MO: 9 unocc 1.612801e-01 4.388690e+00 < Energy of MO: 10 unocc 1.663386e-01 4.526340e+00 < Energy of MO: 11 unocc 1.789311e-01 4.869003e+00 < Energy of MO: 12 unocc 1.900950e-01 5.172790e+00 < Energy of MO: 13 unocc 1.965763e-01 5.349157e+00 > Energy of MO: 0 occ -3.506586e+00 -9.541982e+01 > Energy of MO: 1 occ -3.057554e+00 -8.320094e+01 > Energy of MO: 2 occ -2.760767e+00 -7.512489e+01 > Energy of MO: 3 occ -2.757022e+00 -7.502298e+01 > Energy of MO: 4 occ -2.662453e+00 -7.244960e+01 > Energy of MO: 5 occ -2.596638e+00 -7.065869e+01 > Energy of MO: 6 occ -2.540398e+00 -6.912829e+01 > Energy of MO: 7 unocc -2.476497e+00 -6.738944e+01 > Energy of MO: 8 unocc -2.441629e+00 -6.644065e+01 > Energy of MO: 9 unocc -2.438338e+00 -6.635109e+01 > Energy of MO: 10 unocc -2.385536e+00 -6.491427e+01 > Energy of MO: 11 unocc -2.033236e+00 -5.532761e+01 > Energy of MO: 12 unocc -1.963775e+00 -5.343747e+01 > Energy of MO: 13 unocc -1.948276e+00 -5.301572e+01 < Electronic energy(SCF): -1.229881e+01 -3.346702e+02 > Electronic energy(SCF): 3.709299e+00 1.009360e+02 < Core repulsion energy: 2.185350e+01 5.946688e+02 > Core repulsion energy: 2.180733e+01 5.934124e+02 < Total Dipole moment(SCF): -1.892486e-02 -4.483297e-02 -1.166188e-02 5.004144e-02 -4.810221e-02 -1.139541e-01 -2.964154e-02 1.271927e-01 > Total Dipole moment(SCF): 6.800527e+00 -1.331006e-01 -4.056449e-02 6.801950e+00 1.728522e+01 -3.383079e-01 -1.031047e-01 1.728884e+01 < Electronic Dipole moment(SCF): 2.315224e-02 -4.488352e-02 7.554330e-03 5.106491e-02 5.884714e-02 -1.140826e-01 1.920120e-02 1.297941e-01 > Electronic Dipole moment(SCF): 6.850249e+00 -1.242323e-01 -1.464007e-03 6.851376e+00 1.741160e+01 -3.157670e-01 -3.721136e-03 1.741446e+01 < Core Dipole moment: -4.207710e-02 5.054925e-05 -1.921621e-02 4.625741e-02 -1.069493e-01 1.284834e-04 -4.884274e-02 1.175746e-01 > Core Dipole moment: -4.972261e-02 -8.868277e-03 -3.910048e-02 6.387356e-02 -1.263823e-01 -2.254092e-02 -9.938353e-02 1.623504e-01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.709753e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.686025e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.216218e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.751043e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.850336e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.817634e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.863437e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.459117e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -8.157964e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.552557e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Energy of MO: 0 occ -1.295760e+00 -3.525970e+01 < Energy of MO: 1 occ -8.495522e-01 -2.311768e+01 < Energy of MO: 2 occ -5.677240e-01 -1.544868e+01 < Energy of MO: 3 occ -5.618646e-01 -1.528924e+01 < Energy of MO: 4 occ -4.991923e-01 -1.358382e+01 < Energy of MO: 5 occ -4.386805e-01 -1.193720e+01 < Energy of MO: 6 occ -4.317745e-01 -1.174928e+01 < Energy of MO: 7 unocc 1.405750e-01 3.825270e+00 < Energy of MO: 8 unocc 1.508456e-01 4.104751e+00 < Energy of MO: 9 unocc 1.615629e-01 4.396385e+00 < Energy of MO: 10 unocc 1.660699e-01 4.519029e+00 < Energy of MO: 11 unocc 1.791971e-01 4.876242e+00 < Energy of MO: 12 unocc 1.901268e-01 5.173655e+00 < Energy of MO: 13 unocc 1.966261e-01 5.350510e+00 > Energy of MO: 0 occ -3.504811e+00 -9.537153e+01 > Energy of MO: 1 occ -3.059163e+00 -8.324472e+01 > Energy of MO: 2 occ -2.758816e+00 -7.507181e+01 > Energy of MO: 3 occ -2.757717e+00 -7.504191e+01 > Energy of MO: 4 occ -2.663241e+00 -7.247107e+01 > Energy of MO: 5 occ -2.597695e+00 -7.068744e+01 > Energy of MO: 6 occ -2.539354e+00 -6.909989e+01 > Energy of MO: 7 unocc -2.476381e+00 -6.738630e+01 > Energy of MO: 8 unocc -2.439701e+00 -6.638816e+01 > Energy of MO: 9 unocc -2.439579e+00 -6.638486e+01 > Energy of MO: 10 unocc -2.386325e+00 -6.493572e+01 > Energy of MO: 11 unocc -2.036392e+00 -5.541349e+01 > Energy of MO: 12 unocc -1.967729e+00 -5.354507e+01 > Energy of MO: 13 unocc -1.948067e+00 -5.301001e+01 < Electronic energy(SCF): -1.229898e+01 -3.346749e+02 > Electronic energy(SCF): 3.720123e+00 1.012305e+02 < Core repulsion energy: 2.184310e+01 5.943857e+02 > Core repulsion energy: 2.178751e+01 5.928729e+02 < Total Dipole moment(SCF): 7.819258e-04 -2.551596e-02 -2.241797e-02 3.397412e-02 1.987458e-03 -6.485511e-02 -5.698081e-02 8.635362e-02 > Total Dipole moment(SCF): 6.857481e+00 -1.667483e-01 -2.429338e-02 6.859552e+00 1.742998e+01 -4.238321e-01 -6.174763e-02 1.743524e+01 < Electronic Dipole moment(SCF): 2.155805e-02 -2.182728e-03 1.174242e-02 2.464545e-02 5.479511e-02 -5.547941e-03 2.984626e-02 6.264250e-02 > Electronic Dipole moment(SCF): 6.864004e+00 -1.574006e-01 -1.803434e-02 6.865832e+00 1.744656e+01 -4.000726e-01 -4.583872e-02 1.745121e+01 < Core Dipole moment: -2.077612e-02 -2.333323e-02 -3.416039e-02 4.629276e-02 -5.280765e-02 -5.930717e-02 -8.682707e-02 1.176645e-01 > Core Dipole moment: -6.522852e-03 -9.347686e-03 -6.259044e-03 1.300394e-02 -1.657944e-02 -2.375945e-02 -1.590891e-02 3.305273e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.696489e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.687709e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.324926e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.632413e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.864257e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.864400e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.848445e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.307534e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -8.118050e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.555701e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Beads kinetic 6.198524e-05 1.686718e-03 < Beads harmonic 5.230793e-05 1.423383e-03 > Beads kinetic 9.882065e-02 2.689068e+00 > Beads harmonic 7.016487e-05 1.909299e-03 < (inc. core rep.) -3.689675e+01 -1.004020e+03 < Total -3.689664e+01 -1.004017e+03 < Error 8.839990e-09 2.405503e-07 > (inc. core rep.) 1.118703e+01 3.044170e+02 > Total 1.128592e+01 3.071079e+02 > Error 7.983072e-02 2.172322e+00 < Energy of MO: 0 occ -1.297946e+00 -3.531920e+01 < Energy of MO: 1 occ -8.489820e-01 -2.310216e+01 < Energy of MO: 2 occ -5.685872e-01 -1.547217e+01 < Energy of MO: 3 occ -5.624670e-01 -1.530563e+01 < Energy of MO: 4 occ -5.002781e-01 -1.361337e+01 < Energy of MO: 5 occ -4.383555e-01 -1.192835e+01 < Energy of MO: 6 occ -4.312256e-01 -1.173434e+01 < Energy of MO: 7 unocc 1.409523e-01 3.835537e+00 < Energy of MO: 8 unocc 1.510868e-01 4.111313e+00 < Energy of MO: 9 unocc 1.612881e-01 4.388907e+00 < Energy of MO: 10 unocc 1.661468e-01 4.521120e+00 < Energy of MO: 11 unocc 1.796320e-01 4.888074e+00 < Energy of MO: 12 unocc 1.902395e-01 5.176723e+00 < Energy of MO: 13 unocc 1.967575e-01 5.354086e+00 > Energy of MO: 0 occ -3.504935e+00 -9.537490e+01 > Energy of MO: 1 occ -3.058331e+00 -8.322209e+01 > Energy of MO: 2 occ -2.760298e+00 -7.511214e+01 > Energy of MO: 3 occ -2.758711e+00 -7.506896e+01 > Energy of MO: 4 occ -2.663423e+00 -7.247600e+01 > Energy of MO: 5 occ -2.598009e+00 -7.069600e+01 > Energy of MO: 6 occ -2.539947e+00 -6.911603e+01 > Energy of MO: 7 unocc -2.476982e+00 -6.740265e+01 > Energy of MO: 8 unocc -2.441439e+00 -6.643546e+01 > Energy of MO: 9 unocc -2.439470e+00 -6.638189e+01 > Energy of MO: 10 unocc -2.386441e+00 -6.493889e+01 > Energy of MO: 11 unocc -2.036383e+00 -5.541324e+01 > Energy of MO: 12 unocc -1.967841e+00 -5.354811e+01 > Energy of MO: 13 unocc -1.946566e+00 -5.296917e+01 < Electronic energy(SCF): -1.229898e+01 -3.346749e+02 > Electronic energy(SCF): 3.724001e+00 1.013360e+02 < Core repulsion energy: 2.186967e+01 5.951087e+02 > Core repulsion energy: 2.177359e+01 5.924944e+02 < Total Dipole moment(SCF): -1.750454e-02 -3.190472e-02 -9.629061e-03 3.764358e-02 -4.449211e-02 -8.109373e-02 -2.447464e-02 9.568046e-02 > Total Dipole moment(SCF): 6.823878e+00 -1.798954e-01 -2.362608e-02 6.826290e+00 1.734457e+01 -4.572485e-01 -6.005151e-02 1.735070e+01 < Electronic Dipole moment(SCF): -4.045031e-03 -2.392847e-02 5.385150e-03 2.485828e-02 -1.028144e-02 -6.082013e-02 1.368769e-02 6.318345e-02 > Electronic Dipole moment(SCF): 6.866701e+00 -1.632663e-01 -1.350989e-02 6.868655e+00 1.745342e+01 -4.149816e-01 -3.433872e-02 1.745838e+01 < Core Dipole moment: -1.345951e-02 -7.976249e-03 -1.501421e-02 2.168422e-02 -3.421067e-02 -2.027361e-02 -3.816233e-02 5.511581e-02 > Core Dipole moment: -4.282237e-02 -1.662906e-02 -1.011619e-02 4.703848e-02 -1.088436e-01 -4.226687e-02 -2.571279e-02 1.195599e-01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.693614e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.691226e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.316102e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.706744e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.848511e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.817343e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.795557e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.364133e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -8.092790e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.558213e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Energy of MO: 0 occ -1.296755e+00 -3.528679e+01 < Energy of MO: 1 occ -8.482851e-01 -2.308320e+01 < Energy of MO: 2 occ -5.686110e-01 -1.547282e+01 < Energy of MO: 3 occ -5.620379e-01 -1.529395e+01 < Energy of MO: 4 occ -4.992025e-01 -1.358410e+01 < Energy of MO: 5 occ -4.385459e-01 -1.193354e+01 < Energy of MO: 6 occ -4.314181e-01 -1.173958e+01 < Energy of MO: 7 unocc 1.408141e-01 3.831776e+00 < Energy of MO: 8 unocc 1.506556e-01 4.099581e+00 < Energy of MO: 9 unocc 1.612947e-01 4.389087e+00 < Energy of MO: 10 unocc 1.663396e-01 4.526368e+00 < Energy of MO: 11 unocc 1.789315e-01 4.869013e+00 < Energy of MO: 12 unocc 1.901074e-01 5.173127e+00 < Energy of MO: 13 unocc 1.965719e-01 5.349037e+00 > Energy of MO: 0 occ -3.501090e+00 -9.527028e+01 > Energy of MO: 1 occ -3.053407e+00 -8.308810e+01 > Energy of MO: 2 occ -2.756973e+00 -7.502164e+01 > Energy of MO: 3 occ -2.753244e+00 -7.492019e+01 > Energy of MO: 4 occ -2.658605e+00 -7.234490e+01 > Energy of MO: 5 occ -2.592712e+00 -7.055185e+01 > Energy of MO: 6 occ -2.536746e+00 -6.902893e+01 > Energy of MO: 7 unocc -2.473072e+00 -6.729626e+01 > Energy of MO: 8 unocc -2.437854e+00 -6.633792e+01 > Energy of MO: 9 unocc -2.434568e+00 -6.624849e+01 > Energy of MO: 10 unocc -2.381461e+00 -6.480336e+01 > Energy of MO: 11 unocc -2.028892e+00 -5.520941e+01 > Energy of MO: 12 unocc -1.959493e+00 -5.332096e+01 > Energy of MO: 13 unocc -1.943907e+00 -5.289682e+01 < Electronic energy(SCF): -1.229882e+01 -3.346705e+02 > Electronic energy(SCF): 3.676079e+00 1.000320e+02 < Core repulsion energy: 2.185372e+01 5.946747e+02 > Core repulsion energy: 2.178055e+01 5.926837e+02 < Total Dipole moment(SCF): -1.882195e-02 -4.472065e-02 -1.161770e-02 4.989162e-02 -4.784063e-02 -1.136686e-01 -2.952926e-02 1.268119e-01 > Total Dipole moment(SCF): 6.819801e+00 -1.336727e-01 -4.031102e-02 6.821230e+00 1.733421e+01 -3.397622e-01 -1.024604e-01 1.733784e+01 < Electronic Dipole moment(SCF): 2.320241e-02 -4.484792e-02 7.553278e-03 5.105624e-02 5.897466e-02 -1.139921e-01 1.919852e-02 1.297721e-01 > Electronic Dipole moment(SCF): 6.871272e+00 -1.246639e-01 -1.197589e-03 6.872403e+00 1.746504e+01 -3.168641e-01 -3.043968e-03 1.746791e+01 < Core Dipole moment: -4.202436e-02 1.272709e-04 -1.917098e-02 4.619079e-02 -1.068153e-01 3.234904e-04 -4.872778e-02 1.174053e-01 > Core Dipole moment: -5.147109e-02 -9.008786e-03 -3.911343e-02 6.527091e-02 -1.308265e-01 -2.289806e-02 -9.941643e-02 1.659021e-01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.709678e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.685945e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.215873e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.751031e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.850171e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.817447e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.863212e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.458493e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -8.257776e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.555836e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Energy of MO: 0 occ -1.295774e+00 -3.526008e+01 < Energy of MO: 1 occ -8.495738e-01 -2.311826e+01 < Energy of MO: 2 occ -5.677186e-01 -1.544853e+01 < Energy of MO: 3 occ -5.618736e-01 -1.528948e+01 < Energy of MO: 4 occ -4.991988e-01 -1.358400e+01 < Energy of MO: 5 occ -4.386792e-01 -1.193716e+01 < Energy of MO: 6 occ -4.317867e-01 -1.174961e+01 < Energy of MO: 7 unocc 1.405756e-01 3.825288e+00 < Energy of MO: 8 unocc 1.508569e-01 4.105057e+00 < Energy of MO: 9 unocc 1.615765e-01 4.396756e+00 < Energy of MO: 10 unocc 1.660723e-01 4.519092e+00 < Energy of MO: 11 unocc 1.791964e-01 4.876222e+00 < Energy of MO: 12 unocc 1.901393e-01 5.173994e+00 < Energy of MO: 13 unocc 1.966207e-01 5.350363e+00 > Energy of MO: 0 occ -3.499298e+00 -9.522151e+01 > Energy of MO: 1 occ -3.054978e+00 -8.313083e+01 > Energy of MO: 2 occ -2.755006e+00 -7.496813e+01 > Energy of MO: 3 occ -2.753910e+00 -7.493830e+01 > Energy of MO: 4 occ -2.659356e+00 -7.236534e+01 > Energy of MO: 5 occ -2.593725e+00 -7.057941e+01 > Energy of MO: 6 occ -2.535682e+00 -6.899998e+01 > Energy of MO: 7 unocc -2.472926e+00 -6.729227e+01 > Energy of MO: 8 unocc -2.435908e+00 -6.628496e+01 > Energy of MO: 9 unocc -2.435778e+00 -6.628141e+01 > Energy of MO: 10 unocc -2.382205e+00 -6.482362e+01 > Energy of MO: 11 unocc -2.032005e+00 -5.529410e+01 > Energy of MO: 12 unocc -1.963407e+00 -5.342744e+01 > Energy of MO: 13 unocc -1.943636e+00 -5.288945e+01 < Electronic energy(SCF): -1.229899e+01 -3.346752e+02 > Electronic energy(SCF): 3.686582e+00 1.003178e+02 < Core repulsion energy: 2.184331e+01 5.943915e+02 > Core repulsion energy: 2.176081e+01 5.921466e+02 < Total Dipole moment(SCF): 7.881807e-04 -2.542809e-02 -2.232614e-02 3.384768e-02 2.003356e-03 -6.463177e-02 -5.674741e-02 8.603225e-02 > Total Dipole moment(SCF): 6.876888e+00 -1.677238e-01 -2.447042e-02 6.878976e+00 1.747931e+01 -4.263116e-01 -6.219761e-02 1.748462e+01 < Electronic Dipole moment(SCF): 2.155101e-02 -2.192066e-03 1.173999e-02 2.463896e-02 5.477721e-02 -5.571676e-03 2.984010e-02 6.262601e-02 > Electronic Dipole moment(SCF): 6.885141e+00 -1.581691e-01 -1.821643e-02 6.886981e+00 1.750029e+01 -4.020257e-01 -4.630156e-02 1.750496e+01 < Core Dipole moment: -2.076283e-02 -2.323602e-02 -3.406614e-02 4.616827e-02 -5.277385e-02 -5.906009e-02 -8.658750e-02 1.173481e-01 > Core Dipole moment: -8.252734e-03 -9.554775e-03 -6.253985e-03 1.408949e-02 -2.097636e-02 -2.428582e-02 -1.589605e-02 3.581191e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.696430e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.687626e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.324498e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.632508e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.864061e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.864193e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.848226e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.307067e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -8.218714e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.558929e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Beads kinetic 9.668564e-05 2.630971e-03 < Beads harmonic 5.218025e-05 1.419908e-03 > Beads kinetic 1.539387e-01 4.188917e+00 > Beads harmonic 7.016980e-05 1.909433e-03 < (inc. core rep.) -3.689678e+01 -1.004021e+03 < Total -3.689664e+01 -1.004017e+03 < Error 1.378834e-08 3.752030e-07 > (inc. core rep.) 1.108666e+01 3.016858e+02 > Total 1.124067e+01 3.058767e+02 > Error 1.250792e-01 3.403605e+00 MPI processes: 1 MKL_NUM_THREADS:2 OMP_NUM_THREADS:2 command: ../src/molds < c2h6_pm3pddg_rpmd.in > temp.dat command: diff c2h6_pm3pddg_rpmd.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < Energy of MO: 0 occ -1.297915e+00 -3.531835e+01 < Energy of MO: 1 occ -8.489217e-01 -2.310052e+01 < Energy of MO: 2 occ -5.686044e-01 -1.547264e+01 < Energy of MO: 3 occ -5.624446e-01 -1.530502e+01 < Energy of MO: 4 occ -5.002636e-01 -1.361297e+01 < Energy of MO: 5 occ -4.383585e-01 -1.192844e+01 < Energy of MO: 6 occ -4.311909e-01 -1.173340e+01 < Energy of MO: 7 unocc 1.409515e-01 3.835518e+00 < Energy of MO: 8 unocc 1.510588e-01 4.110553e+00 < Energy of MO: 9 unocc 1.612480e-01 4.387815e+00 < Energy of MO: 10 unocc 1.661442e-01 4.521050e+00 < Energy of MO: 11 unocc 1.796343e-01 4.888138e+00 < Energy of MO: 12 unocc 1.902056e-01 5.175800e+00 < Energy of MO: 13 unocc 1.967719e-01 5.354478e+00 > Energy of MO: 0 occ -3.520321e+00 -9.579358e+01 > Energy of MO: 1 occ -3.069958e+00 -8.353849e+01 > Energy of MO: 2 occ -2.770885e+00 -7.540023e+01 > Energy of MO: 3 occ -2.769276e+00 -7.535644e+01 > Energy of MO: 4 occ -2.674209e+00 -7.276951e+01 > Energy of MO: 5 occ -2.609027e+00 -7.099579e+01 > Energy of MO: 6 occ -2.550163e+00 -6.939403e+01 > Energy of MO: 7 unocc -2.486547e+00 -6.766292e+01 > Energy of MO: 8 unocc -2.451997e+00 -6.672277e+01 > Energy of MO: 9 unocc -2.450017e+00 -6.666889e+01 > Energy of MO: 10 unocc -2.397879e+00 -6.525012e+01 > Energy of MO: 11 unocc -2.048599e+00 -5.574566e+01 > Energy of MO: 12 unocc -1.979886e+00 -5.387587e+01 > Energy of MO: 13 unocc -1.958877e+00 -5.330417e+01 < Electronic energy(SCF): -1.229895e+01 -3.346740e+02 > Electronic energy(SCF): 3.817393e+00 1.038774e+02 < Core repulsion energy: 2.186917e+01 5.950952e+02 > Core repulsion energy: 2.184850e+01 5.945327e+02 < Total Dipole moment(SCF): -1.767077e-02 -3.214506e-02 -9.724561e-03 3.794902e-02 -4.491462e-02 -8.170460e-02 -2.471737e-02 9.645680e-02 > Total Dipole moment(SCF): 6.769482e+00 -1.778004e-01 -2.303844e-02 6.771856e+00 1.720631e+01 -4.519236e-01 -5.855789e-02 1.721234e+01 < Electronic Dipole moment(SCF): -4.175535e-03 -2.395764e-02 5.385741e-03 2.490803e-02 -1.061315e-02 -6.089426e-02 1.368919e-02 6.330991e-02 > Electronic Dipole moment(SCF): 6.807421e+00 -1.616314e-01 -1.283058e-02 6.809352e+00 1.730274e+01 -4.108261e-01 -3.261209e-02 1.730765e+01 < Core Dipole moment: -1.349523e-02 -8.187417e-03 -1.511030e-02 2.185123e-02 -3.430146e-02 -2.081034e-02 -3.840656e-02 5.554030e-02 > Core Dipole moment: -3.793922e-02 -1.616900e-02 -1.020786e-02 4.248555e-02 -9.643190e-02 -4.109751e-02 -2.594580e-02 1.079875e-01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.693777e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.691454e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.317303e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.706716e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.848992e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.817825e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.795944e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.365529e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -7.812730e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.549048e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Energy of MO: 0 occ -1.296716e+00 -3.528572e+01 < Energy of MO: 1 occ -8.482190e-01 -2.308140e+01 < Energy of MO: 2 occ -5.686266e-01 -1.547324e+01 < Energy of MO: 3 occ -5.620132e-01 -1.529328e+01 < Energy of MO: 4 occ -4.991836e-01 -1.358358e+01 < Energy of MO: 5 occ -4.385480e-01 -1.193359e+01 < Energy of MO: 6 occ -4.313831e-01 -1.173863e+01 < Energy of MO: 7 unocc 1.408110e-01 3.831693e+00 < Energy of MO: 8 unocc 1.506251e-01 4.098751e+00 < Energy of MO: 9 unocc 1.612541e-01 4.387981e+00 < Energy of MO: 10 unocc 1.663367e-01 4.526289e+00 < Energy of MO: 11 unocc 1.789305e-01 4.868986e+00 < Energy of MO: 12 unocc 1.900729e-01 5.172188e+00 < Energy of MO: 13 unocc 1.965842e-01 5.349370e+00 > Energy of MO: 0 occ -3.516374e+00 -9.568618e+01 > Energy of MO: 1 occ -3.064923e+00 -8.340147e+01 > Energy of MO: 2 occ -2.767503e+00 -7.530820e+01 > Energy of MO: 3 occ -2.763729e+00 -7.520550e+01 > Energy of MO: 4 occ -2.669294e+00 -7.263576e+01 > Energy of MO: 5 occ -2.603603e+00 -7.084822e+01 > Energy of MO: 6 occ -2.546885e+00 -6.930481e+01 > Energy of MO: 7 unocc -2.482571e+00 -6.755473e+01 > Energy of MO: 8 unocc -2.448340e+00 -6.662327e+01 > Energy of MO: 9 unocc -2.445039e+00 -6.653344e+01 > Energy of MO: 10 unocc -2.392771e+00 -6.511112e+01 > Energy of MO: 11 unocc -2.040963e+00 -5.553788e+01 > Energy of MO: 12 unocc -1.971397e+00 -5.364488e+01 > Energy of MO: 13 unocc -1.956054e+00 -5.322737e+01 < Electronic energy(SCF): -1.229878e+01 -3.346696e+02 > Electronic energy(SCF): 3.768431e+00 1.025450e+02 < Core repulsion energy: 2.185311e+01 5.946582e+02 > Core repulsion energy: 2.185523e+01 5.947159e+02 < Total Dipole moment(SCF): -1.910801e-02 -4.503296e-02 -1.174052e-02 5.030828e-02 -4.856772e-02 -1.144624e-01 -2.984142e-02 1.278709e-01 > Total Dipole moment(SCF): 6.766195e+00 -1.320928e-01 -4.104997e-02 6.767609e+00 1.719796e+01 -3.357464e-01 -1.043386e-01 1.720155e+01 < Electronic Dipole moment(SCF): 2.306292e-02 -4.494687e-02 7.556174e-03 5.108047e-02 5.862011e-02 -1.142436e-01 1.920588e-02 1.298336e-01 > Electronic Dipole moment(SCF): 6.812814e+00 -1.234733e-01 -1.971660e-03 6.813933e+00 1.731645e+01 -3.138379e-01 -5.011462e-03 1.731929e+01 < Core Dipole moment: -4.217093e-02 -8.608975e-05 -1.929669e-02 4.637626e-02 -1.071878e-01 -2.188184e-04 -4.904730e-02 1.178767e-01 > Core Dipole moment: -4.661882e-02 -8.619443e-03 -3.907831e-02 6.143878e-02 -1.184932e-01 -2.190844e-02 -9.932718e-02 1.561618e-01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.709888e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.686167e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.216830e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.751061e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.850629e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.817966e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.863837e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.460228e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -7.980970e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.546687e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Energy of MO: 0 occ -1.295735e+00 -3.525902e+01 < Energy of MO: 1 occ -8.495138e-01 -2.311663e+01 < Energy of MO: 2 occ -5.677336e-01 -1.544894e+01 < Energy of MO: 3 occ -5.618485e-01 -1.528880e+01 < Energy of MO: 4 occ -4.991806e-01 -1.358350e+01 < Energy of MO: 5 occ -4.386827e-01 -1.193726e+01 < Energy of MO: 6 occ -4.317529e-01 -1.174869e+01 < Energy of MO: 7 unocc 1.405738e-01 3.825238e+00 < Energy of MO: 8 unocc 1.508256e-01 4.104206e+00 < Energy of MO: 9 unocc 1.615387e-01 4.395726e+00 < Energy of MO: 10 unocc 1.660657e-01 4.518915e+00 < Energy of MO: 11 unocc 1.791985e-01 4.876278e+00 < Energy of MO: 12 unocc 1.901046e-01 5.173052e+00 < Energy of MO: 13 unocc 1.966357e-01 5.350773e+00 > Energy of MO: 0 occ -3.514630e+00 -9.563871e+01 > Energy of MO: 1 occ -3.066599e+00 -8.344708e+01 > Energy of MO: 2 occ -2.765583e+00 -7.525594e+01 > Energy of MO: 3 occ -2.764478e+00 -7.522587e+01 > Energy of MO: 4 occ -2.670149e+00 -7.265902e+01 > Energy of MO: 5 occ -2.604736e+00 -7.087905e+01 > Energy of MO: 6 occ -2.545877e+00 -6.927740e+01 > Energy of MO: 7 unocc -2.482511e+00 -6.755311e+01 > Energy of MO: 8 unocc -2.446441e+00 -6.657159e+01 > Energy of MO: 9 unocc -2.446337e+00 -6.656874e+01 > Energy of MO: 10 unocc -2.393636e+00 -6.513467e+01 > Energy of MO: 11 unocc -2.044195e+00 -5.562582e+01 > Energy of MO: 12 unocc -1.975422e+00 -5.375439e+01 > Energy of MO: 13 unocc -1.955954e+00 -5.322465e+01 < Electronic energy(SCF): -1.229896e+01 -3.346743e+02 > Electronic energy(SCF): 3.779855e+00 1.028559e+02 < Core repulsion energy: 2.184272e+01 5.943754e+02 > Core repulsion energy: 2.183525e+01 5.941723e+02 < Total Dipole moment(SCF): 7.708811e-04 -2.567247e-02 -2.258148e-02 3.419931e-02 1.959385e-03 -6.525291e-02 -5.739641e-02 8.692600e-02 > Total Dipole moment(SCF): 6.822909e+00 -1.650119e-01 -2.397351e-02 6.824946e+00 1.734211e+01 -4.194185e-01 -6.093461e-02 1.734729e+01 < Electronic Dipole moment(SCF): 2.157063e-02 -2.166151e-03 1.174669e-02 2.465703e-02 5.482708e-02 -5.505807e-03 2.985711e-02 6.267192e-02 > Electronic Dipole moment(SCF): 6.826361e+00 -1.560322e-01 -1.770527e-02 6.828167e+00 1.735088e+01 -3.965944e-01 -4.500231e-02 1.735547e+01 < Core Dipole moment: -2.079975e-02 -2.350632e-02 -3.432817e-02 4.651451e-02 -5.286770e-02 -5.974711e-02 -8.725351e-02 1.182281e-01 > Core Dipole moment: -3.452343e-03 -8.979713e-03 -6.268245e-03 1.148237e-02 -8.774983e-03 -2.282416e-02 -1.593229e-02 2.918528e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.696594e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.687856e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.325685e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.632242e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.864605e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.864767e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.848834e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.308363e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -7.939445e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.549925e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Beads harmonic 5.253573e-05 1.429581e-03 > Beads harmonic 7.015976e-05 1.909160e-03 < (inc. core rep.) -3.689669e+01 -1.004018e+03 < Total -3.689664e+01 -1.004017e+03 > (inc. core rep.) 1.136568e+01 3.092784e+02 > Total 1.136575e+01 3.092803e+02 < Energy of MO: 0 occ -1.297916e+00 -3.531838e+01 < Energy of MO: 1 occ -8.489241e-01 -2.310059e+01 < Energy of MO: 2 occ -5.686037e-01 -1.547262e+01 < Energy of MO: 3 occ -5.624455e-01 -1.530504e+01 < Energy of MO: 4 occ -5.002641e-01 -1.361299e+01 < Energy of MO: 5 occ -4.383584e-01 -1.192843e+01 < Energy of MO: 6 occ -4.311923e-01 -1.173343e+01 < Energy of MO: 7 unocc 1.409516e-01 3.835518e+00 < Energy of MO: 8 unocc 1.510600e-01 4.110584e+00 < Energy of MO: 9 unocc 1.612496e-01 4.387859e+00 < Energy of MO: 10 unocc 1.661443e-01 4.521053e+00 < Energy of MO: 11 unocc 1.796342e-01 4.888136e+00 < Energy of MO: 12 unocc 1.902070e-01 5.175837e+00 < Energy of MO: 13 unocc 1.967713e-01 5.354462e+00 > Energy of MO: 0 occ -3.519705e+00 -9.577681e+01 > Energy of MO: 1 occ -3.069494e+00 -8.352585e+01 > Energy of MO: 2 occ -2.770463e+00 -7.538873e+01 > Energy of MO: 3 occ -2.768854e+00 -7.534497e+01 > Energy of MO: 4 occ -2.673778e+00 -7.275778e+01 > Energy of MO: 5 occ -2.608587e+00 -7.098384e+01 > Energy of MO: 6 occ -2.549755e+00 -6.938293e+01 > Energy of MO: 7 unocc -2.486165e+00 -6.765254e+01 > Energy of MO: 8 unocc -2.451575e+00 -6.671129e+01 > Energy of MO: 9 unocc -2.449596e+00 -6.665742e+01 > Energy of MO: 10 unocc -2.397422e+00 -6.523770e+01 > Energy of MO: 11 unocc -2.048111e+00 -5.573237e+01 > Energy of MO: 12 unocc -1.979404e+00 -5.386276e+01 > Energy of MO: 13 unocc -1.958384e+00 -5.329076e+01 < Electronic energy(SCF): -1.229895e+01 -3.346741e+02 > Electronic energy(SCF): 3.813655e+00 1.037757e+02 < Core repulsion energy: 2.186919e+01 5.950958e+02 > Core repulsion energy: 2.184549e+01 5.944507e+02 < Total Dipole moment(SCF): -1.766411e-02 -3.213543e-02 -9.720737e-03 3.793678e-02 -4.489770e-02 -8.168013e-02 -2.470765e-02 9.642570e-02 > Total Dipole moment(SCF): 6.771660e+00 -1.778842e-01 -2.305962e-02 6.774035e+00 1.721185e+01 -4.521367e-01 -5.861171e-02 1.721788e+01 < Electronic Dipole moment(SCF): -4.170311e-03 -2.395647e-02 5.385718e-03 2.490602e-02 -1.059988e-02 -6.089129e-02 1.368913e-02 6.330481e-02 > Electronic Dipole moment(SCF): 6.809794e+00 -1.616969e-01 -1.285545e-02 6.811725e+00 1.730877e+01 -4.109926e-01 -3.267530e-02 1.731368e+01 < Core Dipole moment: -1.349380e-02 -8.178957e-03 -1.510646e-02 2.184452e-02 -3.429783e-02 -2.078884e-02 -3.839679e-02 5.552324e-02 > Core Dipole moment: -3.813427e-02 -1.618736e-02 -1.020417e-02 4.266589e-02 -9.692766e-02 -4.114418e-02 -2.593641e-02 1.084459e-01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.693770e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.691445e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.317255e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.706718e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.848973e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.817805e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.795928e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.365473e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -7.823894e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.549417e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Energy of MO: 0 occ -1.296718e+00 -3.528576e+01 < Energy of MO: 1 occ -8.482216e-01 -2.308147e+01 < Energy of MO: 2 occ -5.686260e-01 -1.547322e+01 < Energy of MO: 3 occ -5.620142e-01 -1.529331e+01 < Energy of MO: 4 occ -4.991843e-01 -1.358361e+01 < Energy of MO: 5 occ -4.385479e-01 -1.193359e+01 < Energy of MO: 6 occ -4.313845e-01 -1.173866e+01 < Energy of MO: 7 unocc 1.408111e-01 3.831696e+00 < Energy of MO: 8 unocc 1.506263e-01 4.098784e+00 < Energy of MO: 9 unocc 1.612557e-01 4.388026e+00 < Energy of MO: 10 unocc 1.663368e-01 4.526292e+00 < Energy of MO: 11 unocc 1.789306e-01 4.868987e+00 < Energy of MO: 12 unocc 1.900743e-01 5.172226e+00 < Energy of MO: 13 unocc 1.965837e-01 5.349357e+00 > Energy of MO: 0 occ -3.515763e+00 -9.566956e+01 > Energy of MO: 1 occ -3.064464e+00 -8.338898e+01 > Energy of MO: 2 occ -2.767085e+00 -7.529681e+01 > Energy of MO: 3 occ -2.763311e+00 -7.519413e+01 > Energy of MO: 4 occ -2.668868e+00 -7.262417e+01 > Energy of MO: 5 occ -2.603170e+00 -7.083642e+01 > Energy of MO: 6 occ -2.546481e+00 -6.929382e+01 > Energy of MO: 7 unocc -2.482193e+00 -6.754445e+01 > Energy of MO: 8 unocc -2.447922e+00 -6.661189e+01 > Energy of MO: 9 unocc -2.444622e+00 -6.652208e+01 > Energy of MO: 10 unocc -2.392320e+00 -6.509887e+01 > Energy of MO: 11 unocc -2.040481e+00 -5.552477e+01 > Energy of MO: 12 unocc -1.970921e+00 -5.363193e+01 > Energy of MO: 13 unocc -1.955571e+00 -5.321421e+01 < Electronic energy(SCF): -1.229879e+01 -3.346697e+02 > Electronic energy(SCF): 3.764739e+00 1.024446e+02 < Core repulsion energy: 2.185314e+01 5.946589e+02 > Core repulsion energy: 2.185223e+01 5.946341e+02 < Total Dipole moment(SCF): -1.909655e-02 -4.502045e-02 -1.173560e-02 5.029158e-02 -4.853861e-02 -1.144306e-01 -2.982892e-02 1.278285e-01 > Total Dipole moment(SCF): 6.768342e+00 -1.321544e-01 -4.102294e-02 6.769756e+00 1.720341e+01 -3.359031e-01 -1.042699e-01 1.720701e+01 < Electronic Dipole moment(SCF): 2.306851e-02 -4.494290e-02 7.556060e-03 5.107950e-02 5.863431e-02 -1.142335e-01 1.920559e-02 1.298312e-01 > Electronic Dipole moment(SCF): 6.815154e+00 -1.235195e-01 -1.943286e-03 6.816274e+00 1.732240e+01 -3.139552e-01 -4.939342e-03 1.732524e+01 < Core Dipole moment: -4.216506e-02 -7.754062e-05 -1.929166e-02 4.636881e-02 -1.071729e-01 -1.970886e-04 -4.903451e-02 1.178578e-01 > Core Dipole moment: -4.681263e-02 -8.634960e-03 -3.907966e-02 6.158900e-02 -1.189859e-01 -2.194788e-02 -9.933060e-02 1.565436e-01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.709879e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.686158e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.216792e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.751060e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.850610e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.817946e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.863812e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.460159e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -7.991996e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.547056e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Energy of MO: 0 occ -1.295736e+00 -3.525906e+01 < Energy of MO: 1 occ -8.495162e-01 -2.311670e+01 < Energy of MO: 2 occ -5.677330e-01 -1.544892e+01 < Energy of MO: 3 occ -5.618495e-01 -1.528883e+01 < Energy of MO: 4 occ -4.991814e-01 -1.358352e+01 < Energy of MO: 5 occ -4.386826e-01 -1.193726e+01 < Energy of MO: 6 occ -4.317542e-01 -1.174872e+01 < Energy of MO: 7 unocc 1.405739e-01 3.825240e+00 < Energy of MO: 8 unocc 1.508268e-01 4.104240e+00 < Energy of MO: 9 unocc 1.615402e-01 4.395767e+00 < Energy of MO: 10 unocc 1.660660e-01 4.518922e+00 < Energy of MO: 11 unocc 1.791984e-01 4.876276e+00 < Energy of MO: 12 unocc 1.901060e-01 5.173090e+00 < Energy of MO: 13 unocc 1.966351e-01 5.350756e+00 > Energy of MO: 0 occ -3.514015e+00 -9.562199e+01 > Energy of MO: 1 occ -3.066135e+00 -8.343444e+01 > Energy of MO: 2 occ -2.765160e+00 -7.524444e+01 > Energy of MO: 3 occ -2.764056e+00 -7.521438e+01 > Energy of MO: 4 occ -2.669717e+00 -7.264728e+01 > Energy of MO: 5 occ -2.604297e+00 -7.086709e+01 > Energy of MO: 6 occ -2.545470e+00 -6.926631e+01 > Energy of MO: 7 unocc -2.482129e+00 -6.754269e+01 > Energy of MO: 8 unocc -2.446020e+00 -6.656012e+01 > Energy of MO: 9 unocc -2.445914e+00 -6.655725e+01 > Energy of MO: 10 unocc -2.393179e+00 -6.512224e+01 > Energy of MO: 11 unocc -2.043707e+00 -5.561255e+01 > Energy of MO: 12 unocc -1.974941e+00 -5.374130e+01 > Energy of MO: 13 unocc -1.955461e+00 -5.321122e+01 < Electronic energy(SCF): -1.229896e+01 -3.346744e+02 > Electronic energy(SCF): 3.776118e+00 1.027542e+02 < Core repulsion energy: 2.184274e+01 5.943761e+02 > Core repulsion energy: 2.183226e+01 5.940908e+02 < Total Dipole moment(SCF): 7.715686e-04 -2.566267e-02 -2.257125e-02 3.418522e-02 1.961132e-03 -6.522802e-02 -5.737041e-02 8.689019e-02 > Total Dipole moment(SCF): 6.825071e+00 -1.651204e-01 -2.399506e-02 6.827111e+00 1.734760e+01 -4.196943e-01 -6.098938e-02 1.735279e+01 < Electronic Dipole moment(SCF): 2.156984e-02 -2.167186e-03 1.174642e-02 2.465630e-02 5.482508e-02 -5.508438e-03 2.985643e-02 6.267008e-02 > Electronic Dipole moment(SCF): 6.828716e+00 -1.561177e-01 -1.772740e-02 6.830523e+00 1.735687e+01 -3.968117e-01 -4.505857e-02 1.736146e+01 < Core Dipole moment: -2.079827e-02 -2.349549e-02 -3.431767e-02 4.650063e-02 -5.286395e-02 -5.971958e-02 -8.722684e-02 1.181928e-01 > Core Dipole moment: -3.644066e-03 -9.002705e-03 -6.267662e-03 1.155904e-02 -9.262294e-03 -2.288260e-02 -1.593081e-02 2.938016e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.696587e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.687847e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.325638e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.632252e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.864583e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.864744e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.848810e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.308311e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -7.950591e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.550287e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Beads kinetic 3.885185e-06 1.057221e-04 < Beads harmonic 5.252146e-05 1.429193e-03 > Beads kinetic 6.207914e-03 1.689273e-01 > Beads harmonic 7.015994e-05 1.909164e-03 < (inc. core rep.) -3.689669e+01 -1.004018e+03 < Total -3.689664e+01 -1.004017e+03 < Error 5.540741e-10 1.507724e-08 > (inc. core rep.) 1.135451e+01 3.089745e+02 > Total 1.136079e+01 3.091453e+02 > Error 4.958927e-03 1.349404e-01 < Energy of MO: 0 occ -1.297920e+00 -3.531848e+01 < Energy of MO: 1 occ -8.489313e-01 -2.310078e+01 < Energy of MO: 2 occ -5.686017e-01 -1.547256e+01 < Energy of MO: 3 occ -5.624482e-01 -1.530512e+01 < Energy of MO: 4 occ -5.002659e-01 -1.361304e+01 < Energy of MO: 5 occ -4.383580e-01 -1.192842e+01 < Energy of MO: 6 occ -4.311965e-01 -1.173355e+01 < Energy of MO: 7 unocc 1.409517e-01 3.835521e+00 < Energy of MO: 8 unocc 1.510633e-01 4.110675e+00 < Energy of MO: 9 unocc 1.612544e-01 4.387990e+00 < Energy of MO: 10 unocc 1.661446e-01 4.521061e+00 < Energy of MO: 11 unocc 1.796340e-01 4.888128e+00 < Energy of MO: 12 unocc 1.902111e-01 5.175948e+00 < Energy of MO: 13 unocc 1.967696e-01 5.354415e+00 > Energy of MO: 0 occ -3.517857e+00 -9.572653e+01 > Energy of MO: 1 occ -3.068100e+00 -8.348792e+01 > Energy of MO: 2 occ -2.769194e+00 -7.535421e+01 > Energy of MO: 3 occ -2.767589e+00 -7.531052e+01 > Energy of MO: 4 occ -2.672484e+00 -7.272258e+01 > Energy of MO: 5 occ -2.607269e+00 -7.094796e+01 > Energy of MO: 6 occ -2.548531e+00 -6.934960e+01 > Energy of MO: 7 unocc -2.485020e+00 -6.762138e+01 > Energy of MO: 8 unocc -2.450309e+00 -6.667683e+01 > Energy of MO: 9 unocc -2.448331e+00 -6.662301e+01 > Energy of MO: 10 unocc -2.396053e+00 -6.520044e+01 > Energy of MO: 11 unocc -2.046645e+00 -5.569250e+01 > Energy of MO: 12 unocc -1.977959e+00 -5.382343e+01 > Energy of MO: 13 unocc -1.956906e+00 -5.325055e+01 < Electronic energy(SCF): -1.229895e+01 -3.346742e+02 > Electronic energy(SCF): 3.802442e+00 1.034705e+02 < Core repulsion energy: 2.186925e+01 5.950974e+02 > Core repulsion energy: 2.183645e+01 5.942048e+02 < Total Dipole moment(SCF): -1.764415e-02 -3.210655e-02 -9.709265e-03 3.790009e-02 -4.484698e-02 -8.160673e-02 -2.467850e-02 9.633243e-02 > Total Dipole moment(SCF): 6.778191e+00 -1.781358e-01 -2.312400e-02 6.780571e+00 1.722845e+01 -4.527762e-01 -5.877537e-02 1.723450e+01 < Electronic Dipole moment(SCF): -4.154642e-03 -2.395297e-02 5.385650e-03 2.490002e-02 -1.056005e-02 -6.088238e-02 1.368896e-02 6.328955e-02 > Electronic Dipole moment(SCF): 6.816911e+00 -1.618934e-01 -1.293091e-02 6.818845e+00 1.732686e+01 -4.114919e-01 -3.286710e-02 1.733178e+01 < Core Dipole moment: -1.348951e-02 -8.153583e-03 -1.509492e-02 2.182440e-02 -3.428693e-02 -2.072435e-02 -3.836746e-02 5.547210e-02 > Core Dipole moment: -3.871954e-02 -1.624247e-02 -1.019309e-02 4.320787e-02 -9.841528e-02 -4.128426e-02 -2.590826e-02 1.098235e-01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.693751e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.691417e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.317111e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.706721e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.848915e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.817747e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.795882e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.365306e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -7.857406e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.550522e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Energy of MO: 0 occ -1.296722e+00 -3.528589e+01 < Energy of MO: 1 occ -8.482295e-01 -2.308169e+01 < Energy of MO: 2 occ -5.686241e-01 -1.547317e+01 < Energy of MO: 3 occ -5.620172e-01 -1.529339e+01 < Energy of MO: 4 occ -4.991866e-01 -1.358367e+01 < Energy of MO: 5 occ -4.385477e-01 -1.193358e+01 < Energy of MO: 6 occ -4.313887e-01 -1.173878e+01 < Energy of MO: 7 unocc 1.408115e-01 3.831706e+00 < Energy of MO: 8 unocc 1.506300e-01 4.098884e+00 < Energy of MO: 9 unocc 1.612606e-01 4.388159e+00 < Energy of MO: 10 unocc 1.663372e-01 4.526301e+00 < Energy of MO: 11 unocc 1.789307e-01 4.868990e+00 < Energy of MO: 12 unocc 1.900784e-01 5.172339e+00 < Energy of MO: 13 unocc 1.965822e-01 5.349317e+00 > Energy of MO: 0 occ -3.513926e+00 -9.561956e+01 > Energy of MO: 1 occ -3.063082e+00 -8.335138e+01 > Energy of MO: 2 occ -2.765822e+00 -7.526244e+01 > Energy of MO: 3 occ -2.762054e+00 -7.515991e+01 > Energy of MO: 4 occ -2.667584e+00 -7.258925e+01 > Energy of MO: 5 occ -2.601865e+00 -7.080091e+01 > Energy of MO: 6 occ -2.545264e+00 -6.926072e+01 > Energy of MO: 7 unocc -2.481055e+00 -6.751348e+01 > Energy of MO: 8 unocc -2.446664e+00 -6.657764e+01 > Energy of MO: 9 unocc -2.443365e+00 -6.648788e+01 > Energy of MO: 10 unocc -2.390965e+00 -6.506198e+01 > Energy of MO: 11 unocc -2.039032e+00 -5.548533e+01 > Energy of MO: 12 unocc -1.969491e+00 -5.359301e+01 > Energy of MO: 13 unocc -1.954110e+00 -5.317448e+01 < Electronic energy(SCF): -1.229879e+01 -3.346698e+02 > Electronic energy(SCF): 3.753646e+00 1.021427e+02 < Core repulsion energy: 2.185321e+01 5.946609e+02 > Core repulsion energy: 2.184322e+01 5.943890e+02 < Total Dipole moment(SCF): -1.906220e-02 -4.498292e-02 -1.172084e-02 5.024151e-02 -4.845128e-02 -1.143352e-01 -2.979142e-02 1.277012e-01 > Total Dipole moment(SCF): 6.774783e+00 -1.323444e-01 -4.093750e-02 6.776199e+00 1.721978e+01 -3.363861e-01 -1.040528e-01 1.722338e+01 < Electronic Dipole moment(SCF): 2.308527e-02 -4.493102e-02 7.555716e-03 5.107656e-02 5.867691e-02 -1.142033e-01 1.920472e-02 1.298237e-01 > Electronic Dipole moment(SCF): 6.822177e+00 -1.236629e-01 -1.853754e-03 6.823298e+00 1.734025e+01 -3.143198e-01 -4.711775e-03 1.734310e+01 < Core Dipole moment: -4.214747e-02 -5.190058e-05 -1.927656e-02 4.634649e-02 -1.071282e-01 -1.319182e-04 -4.899614e-02 1.178011e-01 > Core Dipole moment: -4.739421e-02 -8.681537e-03 -3.908374e-02 6.204127e-02 -1.204641e-01 -2.206627e-02 -9.934099e-02 1.576932e-01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.709854e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.686132e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.216677e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.751056e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.850556e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.817883e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.863737e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.459950e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -8.025140e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.548160e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Energy of MO: 0 occ -1.295741e+00 -3.525919e+01 < Energy of MO: 1 occ -8.495234e-01 -2.311689e+01 < Energy of MO: 2 occ -5.677312e-01 -1.544888e+01 < Energy of MO: 3 occ -5.618525e-01 -1.528891e+01 < Energy of MO: 4 occ -4.991835e-01 -1.358358e+01 < Energy of MO: 5 occ -4.386822e-01 -1.193725e+01 < Energy of MO: 6 occ -4.317583e-01 -1.174884e+01 < Energy of MO: 7 unocc 1.405741e-01 3.825246e+00 < Energy of MO: 8 unocc 1.508306e-01 4.104343e+00 < Energy of MO: 9 unocc 1.615447e-01 4.395891e+00 < Energy of MO: 10 unocc 1.660668e-01 4.518943e+00 < Energy of MO: 11 unocc 1.791982e-01 4.876269e+00 < Energy of MO: 12 unocc 1.901102e-01 5.173203e+00 < Energy of MO: 13 unocc 1.966333e-01 5.350707e+00 > Energy of MO: 0 occ -3.512173e+00 -9.557186e+01 > Energy of MO: 1 occ -3.064741e+00 -8.339650e+01 > Energy of MO: 2 occ -2.763892e+00 -7.520994e+01 > Energy of MO: 3 occ -2.762789e+00 -7.517990e+01 > Energy of MO: 4 occ -2.668422e+00 -7.261204e+01 > Energy of MO: 5 occ -2.602978e+00 -7.083120e+01 > Energy of MO: 6 occ -2.544247e+00 -6.923303e+01 > Energy of MO: 7 unocc -2.480980e+00 -6.751145e+01 > Energy of MO: 8 unocc -2.444756e+00 -6.652574e+01 > Energy of MO: 9 unocc -2.444647e+00 -6.652277e+01 > Energy of MO: 10 unocc -2.391810e+00 -6.508497e+01 > Energy of MO: 11 unocc -2.042244e+00 -5.557273e+01 > Energy of MO: 12 unocc -1.973498e+00 -5.370204e+01 > Energy of MO: 13 unocc -1.953981e+00 -5.317095e+01 < Electronic energy(SCF): -1.229896e+01 -3.346745e+02 > Electronic energy(SCF): 3.764913e+00 1.024493e+02 < Core repulsion energy: 2.184282e+01 5.943780e+02 > Core repulsion energy: 2.182328e+01 5.938465e+02 < Total Dipole moment(SCF): 7.736333e-04 -2.563330e-02 -2.254057e-02 3.414297e-02 1.966380e-03 -6.515337e-02 -5.729243e-02 8.678278e-02 > Total Dipole moment(SCF): 6.831559e+00 -1.654464e-01 -2.404996e-02 6.833604e+00 1.736409e+01 -4.205229e-01 -6.112892e-02 1.736929e+01 < Electronic Dipole moment(SCF): 2.156748e-02 -2.170292e-03 1.174563e-02 2.465413e-02 5.481907e-02 -5.516334e-03 2.985441e-02 6.266455e-02 > Electronic Dipole moment(SCF): 6.835778e+00 -1.563747e-01 -1.778405e-02 6.837590e+00 1.737482e+01 -3.974649e-01 -4.520255e-02 1.737942e+01 < Core Dipole moment: -2.079384e-02 -2.346301e-02 -3.428620e-02 4.645902e-02 -5.285269e-02 -5.963704e-02 -8.714683e-02 1.180871e-01 > Core Dipole moment: -4.219383e-03 -9.071684e-03 -6.265916e-03 1.180510e-02 -1.072460e-02 -2.305792e-02 -1.592637e-02 3.000557e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.696568e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.687819e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.325496e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.632285e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.864518e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.864675e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.848737e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.308156e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -7.984041e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.551374e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Beads kinetic 1.553185e-05 4.226464e-04 < Beads harmonic 5.247868e-05 1.428029e-03 > Beads kinetic 2.480620e-02 6.750165e-01 > Beads harmonic 7.016060e-05 1.909182e-03 < (inc. core rep.) -3.689670e+01 -1.004018e+03 < Total -3.689664e+01 -1.004017e+03 < Error 2.215110e-09 6.027669e-08 > (inc. core rep.) 1.132100e+01 3.080626e+02 > Total 1.134588e+01 3.087395e+02 > Error 1.987254e-02 5.407638e-01 < Energy of MO: 0 occ -1.297926e+00 -3.531865e+01 < Energy of MO: 1 occ -8.489434e-01 -2.310111e+01 < Energy of MO: 2 occ -5.685982e-01 -1.547247e+01 < Energy of MO: 3 occ -5.624527e-01 -1.530524e+01 < Energy of MO: 4 occ -5.002688e-01 -1.361312e+01 < Energy of MO: 5 occ -4.383574e-01 -1.192841e+01 < Energy of MO: 6 occ -4.312034e-01 -1.173374e+01 < Energy of MO: 7 unocc 1.409518e-01 3.835525e+00 < Energy of MO: 8 unocc 1.510689e-01 4.110827e+00 < Energy of MO: 9 unocc 1.612624e-01 4.388209e+00 < Energy of MO: 10 unocc 1.661451e-01 4.521075e+00 < Energy of MO: 11 unocc 1.796335e-01 4.888115e+00 < Energy of MO: 12 unocc 1.902178e-01 5.176132e+00 < Energy of MO: 13 unocc 1.967667e-01 5.354337e+00 > Energy of MO: 0 occ -3.514778e+00 -9.564274e+01 > Energy of MO: 1 occ -3.065776e+00 -8.342467e+01 > Energy of MO: 2 occ -2.767079e+00 -7.529665e+01 > Energy of MO: 3 occ -2.765478e+00 -7.525308e+01 > Energy of MO: 4 occ -2.670328e+00 -7.266390e+01 > Energy of MO: 5 occ -2.605069e+00 -7.088810e+01 > Energy of MO: 6 occ -2.546489e+00 -6.929403e+01 > Energy of MO: 7 unocc -2.483110e+00 -6.756940e+01 > Energy of MO: 8 unocc -2.448198e+00 -6.661939e+01 > Energy of MO: 9 unocc -2.446223e+00 -6.656564e+01 > Energy of MO: 10 unocc -2.393768e+00 -6.513827e+01 > Energy of MO: 11 unocc -2.044203e+00 -5.562603e+01 > Energy of MO: 12 unocc -1.975550e+00 -5.375787e+01 > Energy of MO: 13 unocc -1.954443e+00 -5.318353e+01 < Electronic energy(SCF): -1.229896e+01 -3.346743e+02 > Electronic energy(SCF): 3.783757e+00 1.029621e+02 < Core repulsion energy: 2.186935e+01 5.951001e+02 > Core repulsion energy: 2.182142e+01 5.937959e+02 < Total Dipole moment(SCF): -1.761090e-02 -3.205845e-02 -9.690154e-03 3.783896e-02 -4.476245e-02 -8.148446e-02 -2.462992e-02 9.617706e-02 > Total Dipole moment(SCF): 6.789076e+00 -1.785553e-01 -2.323413e-02 6.791463e+00 1.725611e+01 -4.538423e-01 -5.905528e-02 1.726218e+01 < Electronic Dipole moment(SCF): -4.128532e-03 -2.394713e-02 5.385535e-03 2.489003e-02 -1.049368e-02 -6.086754e-02 1.368867e-02 6.326417e-02 > Electronic Dipole moment(SCF): 6.828771e+00 -1.622209e-01 -1.305944e-02 6.830710e+00 1.735701e+01 -4.123245e-01 -3.319380e-02 1.736194e+01 < Core Dipole moment: -1.348237e-02 -8.111317e-03 -1.507569e-02 2.179092e-02 -3.426877e-02 -2.061691e-02 -3.831859e-02 5.538700e-02 > Core Dipole moment: -3.969548e-02 -1.633439e-02 -1.017469e-02 4.411425e-02 -1.008959e-01 -4.151788e-02 -2.586148e-02 1.121273e-01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.693718e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.691372e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.316871e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.706727e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.848819e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.817651e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.795805e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.365026e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -7.913327e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.552361e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Energy of MO: 0 occ -1.296730e+00 -3.528610e+01 < Energy of MO: 1 occ -8.482428e-01 -2.308205e+01 < Energy of MO: 2 occ -5.686210e-01 -1.547309e+01 < Energy of MO: 3 occ -5.620221e-01 -1.529352e+01 < Energy of MO: 4 occ -4.991904e-01 -1.358377e+01 < Energy of MO: 5 occ -4.385473e-01 -1.193357e+01 < Energy of MO: 6 occ -4.313957e-01 -1.173897e+01 < Energy of MO: 7 unocc 1.408121e-01 3.831723e+00 < Energy of MO: 8 unocc 1.506361e-01 4.099050e+00 < Energy of MO: 9 unocc 1.612687e-01 4.388380e+00 < Energy of MO: 10 unocc 1.663378e-01 4.526317e+00 < Energy of MO: 11 unocc 1.789309e-01 4.868995e+00 < Energy of MO: 12 unocc 1.900853e-01 5.172527e+00 < Energy of MO: 13 unocc 1.965797e-01 5.349250e+00 > Energy of MO: 0 occ -3.510866e+00 -9.553630e+01 > Energy of MO: 1 occ -3.060779e+00 -8.328871e+01 > Energy of MO: 2 occ -2.763716e+00 -7.520515e+01 > Energy of MO: 3 occ -2.759958e+00 -7.510288e+01 > Energy of MO: 4 occ -2.665446e+00 -7.253106e+01 > Energy of MO: 5 occ -2.599689e+00 -7.074169e+01 > Energy of MO: 6 occ -2.543237e+00 -6.920555e+01 > Energy of MO: 7 unocc -2.479157e+00 -6.746183e+01 > Energy of MO: 8 unocc -2.444566e+00 -6.652057e+01 > Energy of MO: 9 unocc -2.441271e+00 -6.643089e+01 > Energy of MO: 10 unocc -2.388704e+00 -6.500047e+01 > Energy of MO: 11 unocc -2.036617e+00 -5.541961e+01 > Energy of MO: 12 unocc -1.967109e+00 -5.352819e+01 > Energy of MO: 13 unocc -1.951679e+00 -5.310830e+01 < Electronic energy(SCF): -1.229880e+01 -3.346700e+02 > Electronic energy(SCF): 3.735160e+00 1.016397e+02 < Core repulsion energy: 2.185333e+01 5.946642e+02 > Core repulsion energy: 2.182824e+01 5.939814e+02 < Total Dipole moment(SCF): -1.900496e-02 -4.492042e-02 -1.169627e-02 5.015810e-02 -4.830579e-02 -1.141763e-01 -2.972895e-02 1.274892e-01 > Total Dipole moment(SCF): 6.785515e+00 -1.326588e-01 -4.078251e-02 6.786934e+00 1.724706e+01 -3.371851e-01 -1.036588e-01 1.725067e+01 < Electronic Dipole moment(SCF): 2.311318e-02 -4.491123e-02 7.555141e-03 5.107169e-02 5.874787e-02 -1.141530e-01 1.920326e-02 1.298113e-01 > Electronic Dipole moment(SCF): 6.833879e+00 -1.238995e-01 -1.691866e-03 6.835002e+00 1.736999e+01 -3.149212e-01 -4.300295e-03 1.737285e+01 < Core Dipole moment: -4.211814e-02 -9.191710e-06 -1.925141e-02 4.630934e-02 -1.070537e-01 -2.336300e-05 -4.893220e-02 1.177066e-01 > Core Dipole moment: -4.836397e-02 -8.759260e-03 -3.909064e-02 6.280029e-02 -1.229290e-01 -2.226382e-02 -9.935853e-02 1.596225e-01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.709812e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.686087e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.216486e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.751051e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.850464e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.817779e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.863612e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.459603e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -8.080446e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.549995e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Energy of MO: 0 occ -1.295749e+00 -3.525940e+01 < Energy of MO: 1 occ -8.495354e-01 -2.311722e+01 < Energy of MO: 2 occ -5.677282e-01 -1.544879e+01 < Energy of MO: 3 occ -5.618576e-01 -1.528904e+01 < Energy of MO: 4 occ -4.991872e-01 -1.358368e+01 < Energy of MO: 5 occ -4.386815e-01 -1.193723e+01 < Energy of MO: 6 occ -4.317651e-01 -1.174902e+01 < Energy of MO: 7 unocc 1.405744e-01 3.825256e+00 < Energy of MO: 8 unocc 1.508369e-01 4.104513e+00 < Energy of MO: 9 unocc 1.615523e-01 4.396097e+00 < Energy of MO: 10 unocc 1.660681e-01 4.518979e+00 < Energy of MO: 11 unocc 1.791977e-01 4.876257e+00 < Energy of MO: 12 unocc 1.901171e-01 5.173392e+00 < Energy of MO: 13 unocc 1.966303e-01 5.350625e+00 > Energy of MO: 0 occ -3.509104e+00 -9.548835e+01 > Energy of MO: 1 occ -3.062417e+00 -8.333327e+01 > Energy of MO: 2 occ -2.761778e+00 -7.515241e+01 > Energy of MO: 3 occ -2.760676e+00 -7.512243e+01 > Energy of MO: 4 occ -2.666263e+00 -7.255330e+01 > Energy of MO: 5 occ -2.600778e+00 -7.077134e+01 > Energy of MO: 6 occ -2.542209e+00 -6.917757e+01 > Energy of MO: 7 unocc -2.479065e+00 -6.745934e+01 > Energy of MO: 8 unocc -2.442650e+00 -6.646842e+01 > Energy of MO: 9 unocc -2.442536e+00 -6.646532e+01 > Energy of MO: 10 unocc -2.389526e+00 -6.502282e+01 > Energy of MO: 11 unocc -2.039805e+00 -5.550637e+01 > Energy of MO: 12 unocc -1.971094e+00 -5.363662e+01 > Energy of MO: 13 unocc -1.951516e+00 -5.310387e+01 < Electronic energy(SCF): -1.229897e+01 -3.346747e+02 > Electronic energy(SCF): 3.746244e+00 1.019413e+02 < Core repulsion energy: 2.184293e+01 5.943812e+02 > Core repulsion energy: 2.180835e+01 5.934401e+02 < Total Dipole moment(SCF): 7.770819e-04 -2.558439e-02 -2.248946e-02 3.407258e-02 1.975146e-03 -6.502903e-02 -5.716253e-02 8.660387e-02 > Total Dipole moment(SCF): 6.842365e+00 -1.659892e-01 -2.413349e-02 6.844420e+00 1.739156e+01 -4.219026e-01 -6.134121e-02 1.739678e+01 < Electronic Dipole moment(SCF): 2.156354e-02 -2.175472e-03 1.174429e-02 2.465051e-02 5.480907e-02 -5.529498e-03 2.985102e-02 6.265535e-02 > Electronic Dipole moment(SCF): 6.847543e+00 -1.568026e-01 -1.787045e-02 6.849362e+00 1.740472e+01 -3.985524e-01 -4.542217e-02 1.740934e+01 < Core Dipole moment: -2.078646e-02 -2.340891e-02 -3.423376e-02 4.638970e-02 -5.283393e-02 -5.949954e-02 -8.701355e-02 1.179109e-01 > Core Dipole moment: -5.178736e-03 -9.186668e-03 -6.263033e-03 1.226539e-02 -1.316304e-02 -2.335019e-02 -1.591904e-02 3.117551e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.696535e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.687773e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.325258e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.632338e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.864409e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.864560e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.848615e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.307896e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -8.039834e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.553180e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Beads kinetic 3.491332e-05 9.500474e-04 < Beads harmonic 5.240746e-05 1.426091e-03 > Beads kinetic 5.571889e-02 1.516200e+00 > Beads harmonic 7.016206e-05 1.909222e-03 < (inc. core rep.) -3.689672e+01 -1.004019e+03 < Total -3.689664e+01 -1.004017e+03 < Error 4.979285e-09 1.354943e-07 > (inc. core rep.) 1.126516e+01 3.065431e+02 > Total 1.132095e+01 3.080612e+02 > Error 4.479951e-02 1.219066e+00 < Energy of MO: 0 occ -1.297935e+00 -3.531889e+01 < Energy of MO: 1 occ -8.489603e-01 -2.310157e+01 < Energy of MO: 2 occ -5.685934e-01 -1.547234e+01 < Energy of MO: 3 occ -5.624589e-01 -1.530541e+01 < Energy of MO: 4 occ -5.002729e-01 -1.361323e+01 < Energy of MO: 5 occ -4.383566e-01 -1.192838e+01 < Energy of MO: 6 occ -4.312131e-01 -1.173400e+01 < Energy of MO: 7 unocc 1.409520e-01 3.835530e+00 < Energy of MO: 8 unocc 1.510767e-01 4.111040e+00 < Energy of MO: 9 unocc 1.612737e-01 4.388515e+00 < Energy of MO: 10 unocc 1.661459e-01 4.521095e+00 < Energy of MO: 11 unocc 1.796328e-01 4.888097e+00 < Energy of MO: 12 unocc 1.902273e-01 5.176391e+00 < Energy of MO: 13 unocc 1.967626e-01 5.354227e+00 > Energy of MO: 0 occ -3.510469e+00 -9.552550e+01 > Energy of MO: 1 occ -3.062520e+00 -8.333607e+01 > Energy of MO: 2 occ -2.764114e+00 -7.521598e+01 > Energy of MO: 3 occ -2.762519e+00 -7.517257e+01 > Energy of MO: 4 occ -2.667307e+00 -7.258171e+01 > Energy of MO: 5 occ -2.601984e+00 -7.080414e+01 > Energy of MO: 6 occ -2.543628e+00 -6.921618e+01 > Energy of MO: 7 unocc -2.480431e+00 -6.749651e+01 > Energy of MO: 8 unocc -2.445241e+00 -6.653894e+01 > Energy of MO: 9 unocc -2.443269e+00 -6.648527e+01 > Energy of MO: 10 unocc -2.390565e+00 -6.505111e+01 > Energy of MO: 11 unocc -2.040782e+00 -5.553294e+01 > Energy of MO: 12 unocc -1.972177e+00 -5.366609e+01 > Energy of MO: 13 unocc -1.950996e+00 -5.308971e+01 < Electronic energy(SCF): -1.229897e+01 -3.346746e+02 > Electronic energy(SCF): 3.757606e+00 1.022505e+02 < Core repulsion energy: 2.186949e+01 5.951038e+02 > Core repulsion energy: 2.180045e+01 5.932252e+02 < Total Dipole moment(SCF): -1.756436e-02 -3.199115e-02 -9.663414e-03 3.775344e-02 -4.464415e-02 -8.131341e-02 -2.456195e-02 9.595968e-02 > Total Dipole moment(SCF): 6.804309e+00 -1.791420e-01 -2.339723e-02 6.806707e+00 1.729483e+01 -4.553337e-01 -5.946985e-02 1.730093e+01 < Electronic Dipole moment(SCF): -4.091991e-03 -2.393896e-02 5.385370e-03 2.487610e-02 -1.040080e-02 -6.084678e-02 1.368825e-02 6.322876e-02 > Electronic Dipole moment(SCF): 6.845372e+00 -1.626788e-01 -1.324822e-02 6.847317e+00 1.739920e+01 -4.134884e-01 -3.367361e-02 1.740415e+01 < Core Dipole moment: -1.347237e-02 -8.052190e-03 -1.504878e-02 2.174416e-02 -3.424334e-02 -2.046663e-02 -3.825020e-02 5.526814e-02 > Core Dipole moment: -4.106276e-02 -1.646321e-02 -1.014902e-02 4.538932e-02 -1.043712e-01 -4.184531e-02 -2.579624e-02 1.153682e-01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.693672e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.691308e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.316535e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.706735e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.848685e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.817516e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.795696e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.364635e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -7.991752e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.554927e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Energy of MO: 0 occ -1.296741e+00 -3.528640e+01 < Energy of MO: 1 occ -8.482613e-01 -2.308255e+01 < Energy of MO: 2 occ -5.686166e-01 -1.547297e+01 < Energy of MO: 3 occ -5.620290e-01 -1.529371e+01 < Energy of MO: 4 occ -4.991957e-01 -1.358391e+01 < Energy of MO: 5 occ -4.385467e-01 -1.193356e+01 < Energy of MO: 6 occ -4.314055e-01 -1.173924e+01 < Energy of MO: 7 unocc 1.408130e-01 3.831746e+00 < Energy of MO: 8 unocc 1.506446e-01 4.099282e+00 < Energy of MO: 9 unocc 1.612801e-01 4.388690e+00 < Energy of MO: 10 unocc 1.663386e-01 4.526340e+00 < Energy of MO: 11 unocc 1.789311e-01 4.869003e+00 < Energy of MO: 12 unocc 1.900950e-01 5.172790e+00 < Energy of MO: 13 unocc 1.965763e-01 5.349157e+00 > Energy of MO: 0 occ -3.506586e+00 -9.541982e+01 > Energy of MO: 1 occ -3.057554e+00 -8.320094e+01 > Energy of MO: 2 occ -2.760767e+00 -7.512489e+01 > Energy of MO: 3 occ -2.757022e+00 -7.502298e+01 > Energy of MO: 4 occ -2.662453e+00 -7.244960e+01 > Energy of MO: 5 occ -2.596638e+00 -7.065869e+01 > Energy of MO: 6 occ -2.540398e+00 -6.912829e+01 > Energy of MO: 7 unocc -2.476497e+00 -6.738944e+01 > Energy of MO: 8 unocc -2.441629e+00 -6.644065e+01 > Energy of MO: 9 unocc -2.438338e+00 -6.635109e+01 > Energy of MO: 10 unocc -2.385536e+00 -6.491427e+01 > Energy of MO: 11 unocc -2.033236e+00 -5.532761e+01 > Energy of MO: 12 unocc -1.963775e+00 -5.343747e+01 > Energy of MO: 13 unocc -1.948276e+00 -5.301572e+01 < Electronic energy(SCF): -1.229881e+01 -3.346702e+02 > Electronic energy(SCF): 3.709299e+00 1.009360e+02 < Core repulsion energy: 2.185350e+01 5.946688e+02 > Core repulsion energy: 2.180733e+01 5.934124e+02 < Total Dipole moment(SCF): -1.892486e-02 -4.483297e-02 -1.166188e-02 5.004144e-02 -4.810221e-02 -1.139541e-01 -2.964154e-02 1.271927e-01 > Total Dipole moment(SCF): 6.800527e+00 -1.331006e-01 -4.056449e-02 6.801950e+00 1.728522e+01 -3.383079e-01 -1.031047e-01 1.728884e+01 < Electronic Dipole moment(SCF): 2.315224e-02 -4.488352e-02 7.554330e-03 5.106491e-02 5.884714e-02 -1.140826e-01 1.920120e-02 1.297941e-01 > Electronic Dipole moment(SCF): 6.850249e+00 -1.242323e-01 -1.464007e-03 6.851376e+00 1.741160e+01 -3.157670e-01 -3.721136e-03 1.741446e+01 < Core Dipole moment: -4.207710e-02 5.054925e-05 -1.921621e-02 4.625741e-02 -1.069493e-01 1.284834e-04 -4.884274e-02 1.175746e-01 > Core Dipole moment: -4.972261e-02 -8.868277e-03 -3.910048e-02 6.387356e-02 -1.263823e-01 -2.254092e-02 -9.938353e-02 1.623504e-01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.709753e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.686025e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.216218e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.751043e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.850336e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.817634e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.863437e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.459117e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -8.157964e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.552557e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Energy of MO: 0 occ -1.295760e+00 -3.525970e+01 < Energy of MO: 1 occ -8.495522e-01 -2.311768e+01 < Energy of MO: 2 occ -5.677240e-01 -1.544868e+01 < Energy of MO: 3 occ -5.618646e-01 -1.528924e+01 < Energy of MO: 4 occ -4.991923e-01 -1.358382e+01 < Energy of MO: 5 occ -4.386805e-01 -1.193720e+01 < Energy of MO: 6 occ -4.317745e-01 -1.174928e+01 < Energy of MO: 7 unocc 1.405750e-01 3.825270e+00 < Energy of MO: 8 unocc 1.508456e-01 4.104751e+00 < Energy of MO: 9 unocc 1.615629e-01 4.396385e+00 < Energy of MO: 10 unocc 1.660699e-01 4.519029e+00 < Energy of MO: 11 unocc 1.791971e-01 4.876242e+00 < Energy of MO: 12 unocc 1.901268e-01 5.173655e+00 < Energy of MO: 13 unocc 1.966261e-01 5.350510e+00 > Energy of MO: 0 occ -3.504811e+00 -9.537153e+01 > Energy of MO: 1 occ -3.059163e+00 -8.324472e+01 > Energy of MO: 2 occ -2.758816e+00 -7.507181e+01 > Energy of MO: 3 occ -2.757717e+00 -7.504191e+01 > Energy of MO: 4 occ -2.663241e+00 -7.247107e+01 > Energy of MO: 5 occ -2.597695e+00 -7.068744e+01 > Energy of MO: 6 occ -2.539354e+00 -6.909989e+01 > Energy of MO: 7 unocc -2.476381e+00 -6.738630e+01 > Energy of MO: 8 unocc -2.439701e+00 -6.638816e+01 > Energy of MO: 9 unocc -2.439579e+00 -6.638486e+01 > Energy of MO: 10 unocc -2.386325e+00 -6.493572e+01 > Energy of MO: 11 unocc -2.036392e+00 -5.541349e+01 > Energy of MO: 12 unocc -1.967729e+00 -5.354507e+01 > Energy of MO: 13 unocc -1.948067e+00 -5.301001e+01 < Electronic energy(SCF): -1.229898e+01 -3.346749e+02 > Electronic energy(SCF): 3.720123e+00 1.012305e+02 < Core repulsion energy: 2.184310e+01 5.943857e+02 > Core repulsion energy: 2.178751e+01 5.928729e+02 < Total Dipole moment(SCF): 7.819258e-04 -2.551596e-02 -2.241797e-02 3.397412e-02 1.987458e-03 -6.485511e-02 -5.698081e-02 8.635362e-02 > Total Dipole moment(SCF): 6.857481e+00 -1.667483e-01 -2.429338e-02 6.859552e+00 1.742998e+01 -4.238321e-01 -6.174763e-02 1.743524e+01 < Electronic Dipole moment(SCF): 2.155805e-02 -2.182728e-03 1.174242e-02 2.464545e-02 5.479511e-02 -5.547941e-03 2.984626e-02 6.264250e-02 > Electronic Dipole moment(SCF): 6.864004e+00 -1.574006e-01 -1.803434e-02 6.865832e+00 1.744656e+01 -4.000726e-01 -4.583872e-02 1.745121e+01 < Core Dipole moment: -2.077612e-02 -2.333323e-02 -3.416039e-02 4.629276e-02 -5.280765e-02 -5.930717e-02 -8.682707e-02 1.176645e-01 > Core Dipole moment: -6.522852e-03 -9.347686e-03 -6.259044e-03 1.300394e-02 -1.657944e-02 -2.375945e-02 -1.590891e-02 3.305273e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.696489e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.687709e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.324926e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.632413e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.864257e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.864400e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.848445e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.307534e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -8.118050e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.555701e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Beads kinetic 6.198524e-05 1.686718e-03 < Beads harmonic 5.230793e-05 1.423383e-03 > Beads kinetic 9.882065e-02 2.689068e+00 > Beads harmonic 7.016487e-05 1.909299e-03 < (inc. core rep.) -3.689675e+01 -1.004020e+03 < Total -3.689664e+01 -1.004017e+03 < Error 8.839990e-09 2.405503e-07 > (inc. core rep.) 1.118703e+01 3.044170e+02 > Total 1.128592e+01 3.071079e+02 > Error 7.983072e-02 2.172322e+00 < Energy of MO: 0 occ -1.297946e+00 -3.531920e+01 < Energy of MO: 1 occ -8.489820e-01 -2.310216e+01 < Energy of MO: 2 occ -5.685872e-01 -1.547217e+01 < Energy of MO: 3 occ -5.624670e-01 -1.530563e+01 < Energy of MO: 4 occ -5.002781e-01 -1.361337e+01 < Energy of MO: 5 occ -4.383555e-01 -1.192835e+01 < Energy of MO: 6 occ -4.312256e-01 -1.173434e+01 < Energy of MO: 7 unocc 1.409523e-01 3.835537e+00 < Energy of MO: 8 unocc 1.510868e-01 4.111313e+00 < Energy of MO: 9 unocc 1.612881e-01 4.388907e+00 < Energy of MO: 10 unocc 1.661468e-01 4.521120e+00 < Energy of MO: 11 unocc 1.796320e-01 4.888074e+00 < Energy of MO: 12 unocc 1.902395e-01 5.176723e+00 < Energy of MO: 13 unocc 1.967575e-01 5.354086e+00 > Energy of MO: 0 occ -3.504935e+00 -9.537490e+01 > Energy of MO: 1 occ -3.058331e+00 -8.322209e+01 > Energy of MO: 2 occ -2.760298e+00 -7.511214e+01 > Energy of MO: 3 occ -2.758711e+00 -7.506896e+01 > Energy of MO: 4 occ -2.663423e+00 -7.247600e+01 > Energy of MO: 5 occ -2.598009e+00 -7.069600e+01 > Energy of MO: 6 occ -2.539947e+00 -6.911603e+01 > Energy of MO: 7 unocc -2.476982e+00 -6.740265e+01 > Energy of MO: 8 unocc -2.441439e+00 -6.643546e+01 > Energy of MO: 9 unocc -2.439470e+00 -6.638189e+01 > Energy of MO: 10 unocc -2.386441e+00 -6.493889e+01 > Energy of MO: 11 unocc -2.036383e+00 -5.541324e+01 > Energy of MO: 12 unocc -1.967841e+00 -5.354811e+01 > Energy of MO: 13 unocc -1.946566e+00 -5.296917e+01 < Electronic energy(SCF): -1.229898e+01 -3.346749e+02 > Electronic energy(SCF): 3.724001e+00 1.013360e+02 < Core repulsion energy: 2.186967e+01 5.951087e+02 > Core repulsion energy: 2.177359e+01 5.924944e+02 < Total Dipole moment(SCF): -1.750454e-02 -3.190472e-02 -9.629061e-03 3.764358e-02 -4.449211e-02 -8.109373e-02 -2.447464e-02 9.568046e-02 > Total Dipole moment(SCF): 6.823878e+00 -1.798954e-01 -2.362608e-02 6.826290e+00 1.734457e+01 -4.572485e-01 -6.005151e-02 1.735070e+01 < Electronic Dipole moment(SCF): -4.045031e-03 -2.392847e-02 5.385150e-03 2.485828e-02 -1.028144e-02 -6.082013e-02 1.368769e-02 6.318345e-02 > Electronic Dipole moment(SCF): 6.866701e+00 -1.632663e-01 -1.350989e-02 6.868655e+00 1.745342e+01 -4.149816e-01 -3.433872e-02 1.745838e+01 < Core Dipole moment: -1.345951e-02 -7.976249e-03 -1.501421e-02 2.168422e-02 -3.421067e-02 -2.027361e-02 -3.816233e-02 5.511581e-02 > Core Dipole moment: -4.282237e-02 -1.662906e-02 -1.011619e-02 4.703848e-02 -1.088436e-01 -4.226687e-02 -2.571279e-02 1.195599e-01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.693614e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.691226e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.316102e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.706744e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.848511e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.817343e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.795557e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.364133e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -8.092790e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.558213e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Energy of MO: 0 occ -1.296755e+00 -3.528679e+01 < Energy of MO: 1 occ -8.482851e-01 -2.308320e+01 < Energy of MO: 2 occ -5.686110e-01 -1.547282e+01 < Energy of MO: 3 occ -5.620379e-01 -1.529395e+01 < Energy of MO: 4 occ -4.992025e-01 -1.358410e+01 < Energy of MO: 5 occ -4.385459e-01 -1.193354e+01 < Energy of MO: 6 occ -4.314181e-01 -1.173958e+01 < Energy of MO: 7 unocc 1.408141e-01 3.831776e+00 < Energy of MO: 8 unocc 1.506556e-01 4.099581e+00 < Energy of MO: 9 unocc 1.612947e-01 4.389087e+00 < Energy of MO: 10 unocc 1.663396e-01 4.526368e+00 < Energy of MO: 11 unocc 1.789315e-01 4.869013e+00 < Energy of MO: 12 unocc 1.901074e-01 5.173127e+00 < Energy of MO: 13 unocc 1.965719e-01 5.349037e+00 > Energy of MO: 0 occ -3.501090e+00 -9.527028e+01 > Energy of MO: 1 occ -3.053407e+00 -8.308810e+01 > Energy of MO: 2 occ -2.756973e+00 -7.502164e+01 > Energy of MO: 3 occ -2.753244e+00 -7.492019e+01 > Energy of MO: 4 occ -2.658605e+00 -7.234490e+01 > Energy of MO: 5 occ -2.592712e+00 -7.055185e+01 > Energy of MO: 6 occ -2.536746e+00 -6.902893e+01 > Energy of MO: 7 unocc -2.473072e+00 -6.729626e+01 > Energy of MO: 8 unocc -2.437854e+00 -6.633792e+01 > Energy of MO: 9 unocc -2.434568e+00 -6.624849e+01 > Energy of MO: 10 unocc -2.381461e+00 -6.480336e+01 > Energy of MO: 11 unocc -2.028892e+00 -5.520941e+01 > Energy of MO: 12 unocc -1.959493e+00 -5.332096e+01 > Energy of MO: 13 unocc -1.943907e+00 -5.289682e+01 < Electronic energy(SCF): -1.229882e+01 -3.346705e+02 > Electronic energy(SCF): 3.676079e+00 1.000320e+02 < Core repulsion energy: 2.185372e+01 5.946747e+02 > Core repulsion energy: 2.178055e+01 5.926837e+02 < Total Dipole moment(SCF): -1.882195e-02 -4.472065e-02 -1.161770e-02 4.989162e-02 -4.784063e-02 -1.136686e-01 -2.952926e-02 1.268119e-01 > Total Dipole moment(SCF): 6.819801e+00 -1.336727e-01 -4.031102e-02 6.821230e+00 1.733421e+01 -3.397622e-01 -1.024604e-01 1.733784e+01 < Electronic Dipole moment(SCF): 2.320241e-02 -4.484792e-02 7.553278e-03 5.105624e-02 5.897466e-02 -1.139921e-01 1.919852e-02 1.297721e-01 > Electronic Dipole moment(SCF): 6.871272e+00 -1.246639e-01 -1.197589e-03 6.872403e+00 1.746504e+01 -3.168641e-01 -3.043968e-03 1.746791e+01 < Core Dipole moment: -4.202436e-02 1.272709e-04 -1.917098e-02 4.619079e-02 -1.068153e-01 3.234904e-04 -4.872778e-02 1.174053e-01 > Core Dipole moment: -5.147109e-02 -9.008786e-03 -3.911343e-02 6.527091e-02 -1.308265e-01 -2.289806e-02 -9.941643e-02 1.659021e-01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.709678e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.685945e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.215873e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.751031e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.850171e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.817447e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.863212e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.458493e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -8.257776e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.555836e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Energy of MO: 0 occ -1.295774e+00 -3.526008e+01 < Energy of MO: 1 occ -8.495738e-01 -2.311826e+01 < Energy of MO: 2 occ -5.677186e-01 -1.544853e+01 < Energy of MO: 3 occ -5.618736e-01 -1.528948e+01 < Energy of MO: 4 occ -4.991988e-01 -1.358400e+01 < Energy of MO: 5 occ -4.386792e-01 -1.193716e+01 < Energy of MO: 6 occ -4.317867e-01 -1.174961e+01 < Energy of MO: 7 unocc 1.405756e-01 3.825288e+00 < Energy of MO: 8 unocc 1.508569e-01 4.105057e+00 < Energy of MO: 9 unocc 1.615765e-01 4.396756e+00 < Energy of MO: 10 unocc 1.660723e-01 4.519092e+00 < Energy of MO: 11 unocc 1.791964e-01 4.876222e+00 < Energy of MO: 12 unocc 1.901393e-01 5.173994e+00 < Energy of MO: 13 unocc 1.966207e-01 5.350363e+00 > Energy of MO: 0 occ -3.499298e+00 -9.522151e+01 > Energy of MO: 1 occ -3.054978e+00 -8.313083e+01 > Energy of MO: 2 occ -2.755006e+00 -7.496813e+01 > Energy of MO: 3 occ -2.753910e+00 -7.493830e+01 > Energy of MO: 4 occ -2.659356e+00 -7.236534e+01 > Energy of MO: 5 occ -2.593725e+00 -7.057941e+01 > Energy of MO: 6 occ -2.535682e+00 -6.899998e+01 > Energy of MO: 7 unocc -2.472926e+00 -6.729227e+01 > Energy of MO: 8 unocc -2.435908e+00 -6.628496e+01 > Energy of MO: 9 unocc -2.435778e+00 -6.628141e+01 > Energy of MO: 10 unocc -2.382205e+00 -6.482362e+01 > Energy of MO: 11 unocc -2.032005e+00 -5.529410e+01 > Energy of MO: 12 unocc -1.963407e+00 -5.342744e+01 > Energy of MO: 13 unocc -1.943636e+00 -5.288945e+01 < Electronic energy(SCF): -1.229899e+01 -3.346752e+02 > Electronic energy(SCF): 3.686582e+00 1.003178e+02 < Core repulsion energy: 2.184331e+01 5.943915e+02 > Core repulsion energy: 2.176081e+01 5.921466e+02 < Total Dipole moment(SCF): 7.881807e-04 -2.542809e-02 -2.232614e-02 3.384768e-02 2.003356e-03 -6.463177e-02 -5.674741e-02 8.603225e-02 > Total Dipole moment(SCF): 6.876888e+00 -1.677238e-01 -2.447042e-02 6.878976e+00 1.747931e+01 -4.263116e-01 -6.219761e-02 1.748462e+01 < Electronic Dipole moment(SCF): 2.155101e-02 -2.192066e-03 1.173999e-02 2.463896e-02 5.477721e-02 -5.571676e-03 2.984010e-02 6.262601e-02 > Electronic Dipole moment(SCF): 6.885141e+00 -1.581691e-01 -1.821643e-02 6.886981e+00 1.750029e+01 -4.020257e-01 -4.630156e-02 1.750496e+01 < Core Dipole moment: -2.076283e-02 -2.323602e-02 -3.406614e-02 4.616827e-02 -5.277385e-02 -5.906009e-02 -8.658750e-02 1.173481e-01 > Core Dipole moment: -8.252734e-03 -9.554775e-03 -6.253985e-03 1.408949e-02 -2.097636e-02 -2.428582e-02 -1.589605e-02 3.581191e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.696430e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.687626e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.324498e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.632508e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.864061e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.864193e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.848226e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.307067e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -8.218714e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.558929e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Beads kinetic 9.668564e-05 2.630971e-03 < Beads harmonic 5.218025e-05 1.419908e-03 > Beads kinetic 1.539387e-01 4.188917e+00 > Beads harmonic 7.016980e-05 1.909433e-03 < (inc. core rep.) -3.689678e+01 -1.004021e+03 < Total -3.689664e+01 -1.004017e+03 < Error 1.378834e-08 3.752030e-07 > (inc. core rep.) 1.108666e+01 3.016858e+02 > Total 1.124067e+01 3.058767e+02 > Error 1.250792e-01 3.403605e+00 MPI processes: 2 MKL_NUM_THREADS:4 OMP_NUM_THREADS:2 command: mpirun -np 2 ../src/molds c2h6_pm3pddg_rpmd.in > temp.dat command: diff c2h6_pm3pddg_rpmd.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < Energy of MO: 0 occ -1.297915e+00 -3.531835e+01 < Energy of MO: 1 occ -8.489217e-01 -2.310052e+01 < Energy of MO: 2 occ -5.686044e-01 -1.547264e+01 < Energy of MO: 3 occ -5.624446e-01 -1.530502e+01 < Energy of MO: 4 occ -5.002636e-01 -1.361297e+01 < Energy of MO: 5 occ -4.383585e-01 -1.192844e+01 < Energy of MO: 6 occ -4.311909e-01 -1.173340e+01 < Energy of MO: 7 unocc 1.409515e-01 3.835518e+00 < Energy of MO: 8 unocc 1.510588e-01 4.110553e+00 < Energy of MO: 9 unocc 1.612480e-01 4.387815e+00 < Energy of MO: 10 unocc 1.661442e-01 4.521050e+00 < Energy of MO: 11 unocc 1.796343e-01 4.888138e+00 < Energy of MO: 12 unocc 1.902056e-01 5.175800e+00 < Energy of MO: 13 unocc 1.967719e-01 5.354478e+00 > Energy of MO: 0 occ -3.520321e+00 -9.579358e+01 > Energy of MO: 1 occ -3.069958e+00 -8.353849e+01 > Energy of MO: 2 occ -2.770885e+00 -7.540023e+01 > Energy of MO: 3 occ -2.769276e+00 -7.535644e+01 > Energy of MO: 4 occ -2.674209e+00 -7.276951e+01 > Energy of MO: 5 occ -2.609027e+00 -7.099579e+01 > Energy of MO: 6 occ -2.550163e+00 -6.939403e+01 > Energy of MO: 7 unocc -2.486547e+00 -6.766292e+01 > Energy of MO: 8 unocc -2.451997e+00 -6.672277e+01 > Energy of MO: 9 unocc -2.450017e+00 -6.666889e+01 > Energy of MO: 10 unocc -2.397879e+00 -6.525012e+01 > Energy of MO: 11 unocc -2.048599e+00 -5.574566e+01 > Energy of MO: 12 unocc -1.979886e+00 -5.387587e+01 > Energy of MO: 13 unocc -1.958877e+00 -5.330417e+01 < Electronic energy(SCF): -1.229895e+01 -3.346740e+02 > Electronic energy(SCF): 3.817393e+00 1.038774e+02 < Core repulsion energy: 2.186917e+01 5.950952e+02 > Core repulsion energy: 2.184850e+01 5.945327e+02 < Total Dipole moment(SCF): -1.767077e-02 -3.214506e-02 -9.724561e-03 3.794902e-02 -4.491462e-02 -8.170460e-02 -2.471737e-02 9.645680e-02 > Total Dipole moment(SCF): 6.769482e+00 -1.778004e-01 -2.303844e-02 6.771856e+00 1.720631e+01 -4.519236e-01 -5.855789e-02 1.721234e+01 < Electronic Dipole moment(SCF): -4.175535e-03 -2.395764e-02 5.385741e-03 2.490803e-02 -1.061315e-02 -6.089426e-02 1.368919e-02 6.330991e-02 > Electronic Dipole moment(SCF): 6.807421e+00 -1.616314e-01 -1.283058e-02 6.809352e+00 1.730274e+01 -4.108261e-01 -3.261209e-02 1.730765e+01 < Core Dipole moment: -1.349523e-02 -8.187417e-03 -1.511030e-02 2.185123e-02 -3.430146e-02 -2.081034e-02 -3.840656e-02 5.554030e-02 > Core Dipole moment: -3.793922e-02 -1.616900e-02 -1.020786e-02 4.248555e-02 -9.643190e-02 -4.109751e-02 -2.594580e-02 1.079875e-01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.693777e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.691454e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.317303e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.706716e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.848992e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.817825e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.795944e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.365529e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -7.812730e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.549048e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Energy of MO: 0 occ -1.296716e+00 -3.528572e+01 < Energy of MO: 1 occ -8.482190e-01 -2.308140e+01 < Energy of MO: 2 occ -5.686266e-01 -1.547324e+01 < Energy of MO: 3 occ -5.620132e-01 -1.529328e+01 < Energy of MO: 4 occ -4.991836e-01 -1.358358e+01 < Energy of MO: 5 occ -4.385480e-01 -1.193359e+01 < Energy of MO: 6 occ -4.313831e-01 -1.173863e+01 < Energy of MO: 7 unocc 1.408110e-01 3.831693e+00 < Energy of MO: 8 unocc 1.506251e-01 4.098751e+00 < Energy of MO: 9 unocc 1.612541e-01 4.387981e+00 < Energy of MO: 10 unocc 1.663367e-01 4.526289e+00 < Energy of MO: 11 unocc 1.789305e-01 4.868986e+00 < Energy of MO: 12 unocc 1.900729e-01 5.172188e+00 < Energy of MO: 13 unocc 1.965842e-01 5.349370e+00 > Energy of MO: 0 occ -3.516374e+00 -9.568618e+01 > Energy of MO: 1 occ -3.064923e+00 -8.340147e+01 > Energy of MO: 2 occ -2.767503e+00 -7.530820e+01 > Energy of MO: 3 occ -2.763729e+00 -7.520550e+01 > Energy of MO: 4 occ -2.669294e+00 -7.263576e+01 > Energy of MO: 5 occ -2.603603e+00 -7.084822e+01 > Energy of MO: 6 occ -2.546885e+00 -6.930481e+01 > Energy of MO: 7 unocc -2.482571e+00 -6.755473e+01 > Energy of MO: 8 unocc -2.448340e+00 -6.662327e+01 > Energy of MO: 9 unocc -2.445039e+00 -6.653344e+01 > Energy of MO: 10 unocc -2.392771e+00 -6.511112e+01 > Energy of MO: 11 unocc -2.040963e+00 -5.553788e+01 > Energy of MO: 12 unocc -1.971397e+00 -5.364488e+01 > Energy of MO: 13 unocc -1.956054e+00 -5.322737e+01 < Electronic energy(SCF): -1.229878e+01 -3.346696e+02 > Electronic energy(SCF): 3.768431e+00 1.025450e+02 < Core repulsion energy: 2.185311e+01 5.946582e+02 > Core repulsion energy: 2.185523e+01 5.947159e+02 < Total Dipole moment(SCF): -1.910801e-02 -4.503296e-02 -1.174052e-02 5.030828e-02 -4.856772e-02 -1.144624e-01 -2.984142e-02 1.278709e-01 > Total Dipole moment(SCF): 6.766195e+00 -1.320928e-01 -4.104997e-02 6.767609e+00 1.719796e+01 -3.357464e-01 -1.043386e-01 1.720155e+01 < Electronic Dipole moment(SCF): 2.306292e-02 -4.494687e-02 7.556174e-03 5.108047e-02 5.862011e-02 -1.142436e-01 1.920588e-02 1.298336e-01 > Electronic Dipole moment(SCF): 6.812814e+00 -1.234733e-01 -1.971660e-03 6.813933e+00 1.731645e+01 -3.138379e-01 -5.011462e-03 1.731929e+01 < Core Dipole moment: -4.217093e-02 -8.608975e-05 -1.929669e-02 4.637626e-02 -1.071878e-01 -2.188184e-04 -4.904730e-02 1.178767e-01 > Core Dipole moment: -4.661882e-02 -8.619443e-03 -3.907831e-02 6.143878e-02 -1.184932e-01 -2.190844e-02 -9.932718e-02 1.561618e-01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.709888e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.686167e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.216830e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.751061e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.850629e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.817966e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.863837e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.460228e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -7.980970e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.546687e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Energy of MO: 0 occ -1.295735e+00 -3.525902e+01 < Energy of MO: 1 occ -8.495138e-01 -2.311663e+01 < Energy of MO: 2 occ -5.677336e-01 -1.544894e+01 < Energy of MO: 3 occ -5.618485e-01 -1.528880e+01 < Energy of MO: 4 occ -4.991806e-01 -1.358350e+01 < Energy of MO: 5 occ -4.386827e-01 -1.193726e+01 < Energy of MO: 6 occ -4.317529e-01 -1.174869e+01 < Energy of MO: 7 unocc 1.405738e-01 3.825238e+00 < Energy of MO: 8 unocc 1.508256e-01 4.104206e+00 < Energy of MO: 9 unocc 1.615387e-01 4.395726e+00 < Energy of MO: 10 unocc 1.660657e-01 4.518915e+00 < Energy of MO: 11 unocc 1.791985e-01 4.876278e+00 < Energy of MO: 12 unocc 1.901046e-01 5.173052e+00 < Energy of MO: 13 unocc 1.966357e-01 5.350773e+00 > Energy of MO: 0 occ -3.514630e+00 -9.563871e+01 > Energy of MO: 1 occ -3.066599e+00 -8.344708e+01 > Energy of MO: 2 occ -2.765583e+00 -7.525594e+01 > Energy of MO: 3 occ -2.764478e+00 -7.522587e+01 > Energy of MO: 4 occ -2.670149e+00 -7.265902e+01 > Energy of MO: 5 occ -2.604736e+00 -7.087905e+01 > Energy of MO: 6 occ -2.545877e+00 -6.927740e+01 > Energy of MO: 7 unocc -2.482511e+00 -6.755311e+01 > Energy of MO: 8 unocc -2.446441e+00 -6.657159e+01 > Energy of MO: 9 unocc -2.446337e+00 -6.656874e+01 > Energy of MO: 10 unocc -2.393636e+00 -6.513467e+01 > Energy of MO: 11 unocc -2.044195e+00 -5.562582e+01 > Energy of MO: 12 unocc -1.975422e+00 -5.375439e+01 > Energy of MO: 13 unocc -1.955954e+00 -5.322465e+01 < Electronic energy(SCF): -1.229896e+01 -3.346743e+02 > Electronic energy(SCF): 3.779855e+00 1.028559e+02 < Core repulsion energy: 2.184272e+01 5.943754e+02 > Core repulsion energy: 2.183525e+01 5.941723e+02 < Total Dipole moment(SCF): 7.708811e-04 -2.567247e-02 -2.258148e-02 3.419931e-02 1.959385e-03 -6.525291e-02 -5.739641e-02 8.692600e-02 > Total Dipole moment(SCF): 6.822909e+00 -1.650119e-01 -2.397351e-02 6.824946e+00 1.734211e+01 -4.194185e-01 -6.093461e-02 1.734729e+01 < Electronic Dipole moment(SCF): 2.157063e-02 -2.166151e-03 1.174669e-02 2.465703e-02 5.482708e-02 -5.505807e-03 2.985711e-02 6.267192e-02 > Electronic Dipole moment(SCF): 6.826361e+00 -1.560322e-01 -1.770527e-02 6.828167e+00 1.735088e+01 -3.965944e-01 -4.500231e-02 1.735547e+01 < Core Dipole moment: -2.079975e-02 -2.350632e-02 -3.432817e-02 4.651451e-02 -5.286770e-02 -5.974711e-02 -8.725351e-02 1.182281e-01 > Core Dipole moment: -3.452343e-03 -8.979713e-03 -6.268245e-03 1.148237e-02 -8.774983e-03 -2.282416e-02 -1.593229e-02 2.918528e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.696594e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.687856e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.325685e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.632242e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.864605e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.864767e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.848834e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.308363e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -7.939445e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.549925e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Beads harmonic 5.253573e-05 1.429581e-03 > Beads harmonic 7.015976e-05 1.909160e-03 < (inc. core rep.) -3.689669e+01 -1.004018e+03 < Total -3.689664e+01 -1.004017e+03 > (inc. core rep.) 1.136568e+01 3.092784e+02 > Total 1.136575e+01 3.092803e+02 < Energy of MO: 0 occ -1.297916e+00 -3.531838e+01 < Energy of MO: 1 occ -8.489241e-01 -2.310059e+01 < Energy of MO: 2 occ -5.686037e-01 -1.547262e+01 < Energy of MO: 3 occ -5.624455e-01 -1.530504e+01 < Energy of MO: 4 occ -5.002641e-01 -1.361299e+01 < Energy of MO: 5 occ -4.383584e-01 -1.192843e+01 < Energy of MO: 6 occ -4.311923e-01 -1.173343e+01 < Energy of MO: 7 unocc 1.409516e-01 3.835518e+00 < Energy of MO: 8 unocc 1.510600e-01 4.110584e+00 < Energy of MO: 9 unocc 1.612496e-01 4.387859e+00 < Energy of MO: 10 unocc 1.661443e-01 4.521053e+00 < Energy of MO: 11 unocc 1.796342e-01 4.888136e+00 < Energy of MO: 12 unocc 1.902070e-01 5.175837e+00 < Energy of MO: 13 unocc 1.967713e-01 5.354462e+00 > Energy of MO: 0 occ -3.519705e+00 -9.577681e+01 > Energy of MO: 1 occ -3.069494e+00 -8.352585e+01 > Energy of MO: 2 occ -2.770463e+00 -7.538873e+01 > Energy of MO: 3 occ -2.768854e+00 -7.534497e+01 > Energy of MO: 4 occ -2.673778e+00 -7.275778e+01 > Energy of MO: 5 occ -2.608587e+00 -7.098384e+01 > Energy of MO: 6 occ -2.549755e+00 -6.938293e+01 > Energy of MO: 7 unocc -2.486165e+00 -6.765254e+01 > Energy of MO: 8 unocc -2.451575e+00 -6.671129e+01 > Energy of MO: 9 unocc -2.449596e+00 -6.665742e+01 > Energy of MO: 10 unocc -2.397422e+00 -6.523770e+01 > Energy of MO: 11 unocc -2.048111e+00 -5.573237e+01 > Energy of MO: 12 unocc -1.979404e+00 -5.386276e+01 > Energy of MO: 13 unocc -1.958384e+00 -5.329076e+01 < Electronic energy(SCF): -1.229895e+01 -3.346741e+02 > Electronic energy(SCF): 3.813655e+00 1.037757e+02 < Core repulsion energy: 2.186919e+01 5.950958e+02 > Core repulsion energy: 2.184549e+01 5.944507e+02 < Total Dipole moment(SCF): -1.766411e-02 -3.213543e-02 -9.720737e-03 3.793678e-02 -4.489770e-02 -8.168013e-02 -2.470765e-02 9.642570e-02 > Total Dipole moment(SCF): 6.771660e+00 -1.778842e-01 -2.305962e-02 6.774035e+00 1.721185e+01 -4.521367e-01 -5.861171e-02 1.721788e+01 < Electronic Dipole moment(SCF): -4.170311e-03 -2.395647e-02 5.385718e-03 2.490602e-02 -1.059988e-02 -6.089129e-02 1.368913e-02 6.330481e-02 > Electronic Dipole moment(SCF): 6.809794e+00 -1.616969e-01 -1.285545e-02 6.811725e+00 1.730877e+01 -4.109926e-01 -3.267530e-02 1.731368e+01 < Core Dipole moment: -1.349380e-02 -8.178957e-03 -1.510646e-02 2.184452e-02 -3.429783e-02 -2.078884e-02 -3.839679e-02 5.552324e-02 > Core Dipole moment: -3.813427e-02 -1.618736e-02 -1.020417e-02 4.266589e-02 -9.692766e-02 -4.114418e-02 -2.593641e-02 1.084459e-01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.693770e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.691445e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.317255e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.706718e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.848973e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.817805e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.795928e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.365473e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -7.823894e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.549417e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Energy of MO: 0 occ -1.296718e+00 -3.528576e+01 < Energy of MO: 1 occ -8.482216e-01 -2.308147e+01 < Energy of MO: 2 occ -5.686260e-01 -1.547322e+01 < Energy of MO: 3 occ -5.620142e-01 -1.529331e+01 < Energy of MO: 4 occ -4.991843e-01 -1.358361e+01 < Energy of MO: 5 occ -4.385479e-01 -1.193359e+01 < Energy of MO: 6 occ -4.313845e-01 -1.173866e+01 < Energy of MO: 7 unocc 1.408111e-01 3.831696e+00 < Energy of MO: 8 unocc 1.506263e-01 4.098784e+00 < Energy of MO: 9 unocc 1.612557e-01 4.388026e+00 < Energy of MO: 10 unocc 1.663368e-01 4.526292e+00 < Energy of MO: 11 unocc 1.789306e-01 4.868987e+00 < Energy of MO: 12 unocc 1.900743e-01 5.172226e+00 < Energy of MO: 13 unocc 1.965837e-01 5.349357e+00 > Energy of MO: 0 occ -3.515763e+00 -9.566956e+01 > Energy of MO: 1 occ -3.064464e+00 -8.338898e+01 > Energy of MO: 2 occ -2.767085e+00 -7.529681e+01 > Energy of MO: 3 occ -2.763311e+00 -7.519413e+01 > Energy of MO: 4 occ -2.668868e+00 -7.262417e+01 > Energy of MO: 5 occ -2.603170e+00 -7.083642e+01 > Energy of MO: 6 occ -2.546481e+00 -6.929382e+01 > Energy of MO: 7 unocc -2.482193e+00 -6.754445e+01 > Energy of MO: 8 unocc -2.447922e+00 -6.661189e+01 > Energy of MO: 9 unocc -2.444622e+00 -6.652208e+01 > Energy of MO: 10 unocc -2.392320e+00 -6.509887e+01 > Energy of MO: 11 unocc -2.040481e+00 -5.552477e+01 > Energy of MO: 12 unocc -1.970921e+00 -5.363193e+01 > Energy of MO: 13 unocc -1.955571e+00 -5.321421e+01 < Electronic energy(SCF): -1.229879e+01 -3.346697e+02 > Electronic energy(SCF): 3.764739e+00 1.024446e+02 < Core repulsion energy: 2.185314e+01 5.946589e+02 > Core repulsion energy: 2.185223e+01 5.946341e+02 < Total Dipole moment(SCF): -1.909655e-02 -4.502045e-02 -1.173560e-02 5.029158e-02 -4.853861e-02 -1.144306e-01 -2.982892e-02 1.278285e-01 > Total Dipole moment(SCF): 6.768342e+00 -1.321544e-01 -4.102294e-02 6.769756e+00 1.720341e+01 -3.359031e-01 -1.042699e-01 1.720701e+01 < Electronic Dipole moment(SCF): 2.306851e-02 -4.494290e-02 7.556060e-03 5.107950e-02 5.863431e-02 -1.142335e-01 1.920559e-02 1.298312e-01 > Electronic Dipole moment(SCF): 6.815154e+00 -1.235195e-01 -1.943286e-03 6.816274e+00 1.732240e+01 -3.139552e-01 -4.939342e-03 1.732524e+01 < Core Dipole moment: -4.216506e-02 -7.754062e-05 -1.929166e-02 4.636881e-02 -1.071729e-01 -1.970886e-04 -4.903451e-02 1.178578e-01 > Core Dipole moment: -4.681263e-02 -8.634960e-03 -3.907966e-02 6.158900e-02 -1.189859e-01 -2.194788e-02 -9.933060e-02 1.565436e-01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.709879e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.686158e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.216792e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.751060e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.850610e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.817946e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.863812e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.460159e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -7.991996e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.547056e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Energy of MO: 0 occ -1.295736e+00 -3.525906e+01 < Energy of MO: 1 occ -8.495162e-01 -2.311670e+01 < Energy of MO: 2 occ -5.677330e-01 -1.544892e+01 < Energy of MO: 3 occ -5.618495e-01 -1.528883e+01 < Energy of MO: 4 occ -4.991814e-01 -1.358352e+01 < Energy of MO: 5 occ -4.386826e-01 -1.193726e+01 < Energy of MO: 6 occ -4.317542e-01 -1.174872e+01 < Energy of MO: 7 unocc 1.405739e-01 3.825240e+00 < Energy of MO: 8 unocc 1.508268e-01 4.104240e+00 < Energy of MO: 9 unocc 1.615402e-01 4.395767e+00 < Energy of MO: 10 unocc 1.660660e-01 4.518922e+00 < Energy of MO: 11 unocc 1.791984e-01 4.876276e+00 < Energy of MO: 12 unocc 1.901060e-01 5.173090e+00 < Energy of MO: 13 unocc 1.966351e-01 5.350756e+00 > Energy of MO: 0 occ -3.514015e+00 -9.562199e+01 > Energy of MO: 1 occ -3.066135e+00 -8.343444e+01 > Energy of MO: 2 occ -2.765160e+00 -7.524444e+01 > Energy of MO: 3 occ -2.764056e+00 -7.521438e+01 > Energy of MO: 4 occ -2.669717e+00 -7.264728e+01 > Energy of MO: 5 occ -2.604297e+00 -7.086709e+01 > Energy of MO: 6 occ -2.545470e+00 -6.926631e+01 > Energy of MO: 7 unocc -2.482129e+00 -6.754269e+01 > Energy of MO: 8 unocc -2.446020e+00 -6.656012e+01 > Energy of MO: 9 unocc -2.445914e+00 -6.655725e+01 > Energy of MO: 10 unocc -2.393179e+00 -6.512224e+01 > Energy of MO: 11 unocc -2.043707e+00 -5.561255e+01 > Energy of MO: 12 unocc -1.974941e+00 -5.374130e+01 > Energy of MO: 13 unocc -1.955461e+00 -5.321122e+01 < Electronic energy(SCF): -1.229896e+01 -3.346744e+02 > Electronic energy(SCF): 3.776118e+00 1.027542e+02 < Core repulsion energy: 2.184274e+01 5.943761e+02 > Core repulsion energy: 2.183226e+01 5.940908e+02 < Total Dipole moment(SCF): 7.715686e-04 -2.566267e-02 -2.257125e-02 3.418522e-02 1.961132e-03 -6.522802e-02 -5.737041e-02 8.689019e-02 > Total Dipole moment(SCF): 6.825071e+00 -1.651204e-01 -2.399506e-02 6.827111e+00 1.734760e+01 -4.196943e-01 -6.098938e-02 1.735279e+01 < Electronic Dipole moment(SCF): 2.156984e-02 -2.167186e-03 1.174642e-02 2.465630e-02 5.482508e-02 -5.508438e-03 2.985643e-02 6.267008e-02 > Electronic Dipole moment(SCF): 6.828716e+00 -1.561177e-01 -1.772740e-02 6.830523e+00 1.735687e+01 -3.968117e-01 -4.505857e-02 1.736146e+01 < Core Dipole moment: -2.079827e-02 -2.349549e-02 -3.431767e-02 4.650063e-02 -5.286395e-02 -5.971958e-02 -8.722684e-02 1.181928e-01 > Core Dipole moment: -3.644066e-03 -9.002705e-03 -6.267662e-03 1.155904e-02 -9.262294e-03 -2.288260e-02 -1.593081e-02 2.938016e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.696587e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.687847e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.325638e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.632252e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.864583e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.864744e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.848810e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.308311e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -7.950591e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.550287e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Beads kinetic 3.885185e-06 1.057221e-04 < Beads harmonic 5.252146e-05 1.429193e-03 > Beads kinetic 6.207914e-03 1.689273e-01 > Beads harmonic 7.015994e-05 1.909164e-03 < (inc. core rep.) -3.689669e+01 -1.004018e+03 < Total -3.689664e+01 -1.004017e+03 < Error 5.540741e-10 1.507724e-08 > (inc. core rep.) 1.135451e+01 3.089745e+02 > Total 1.136079e+01 3.091453e+02 > Error 4.958927e-03 1.349404e-01 < Energy of MO: 0 occ -1.297920e+00 -3.531848e+01 < Energy of MO: 1 occ -8.489313e-01 -2.310078e+01 < Energy of MO: 2 occ -5.686017e-01 -1.547256e+01 < Energy of MO: 3 occ -5.624482e-01 -1.530512e+01 < Energy of MO: 4 occ -5.002659e-01 -1.361304e+01 < Energy of MO: 5 occ -4.383580e-01 -1.192842e+01 < Energy of MO: 6 occ -4.311965e-01 -1.173355e+01 < Energy of MO: 7 unocc 1.409517e-01 3.835521e+00 < Energy of MO: 8 unocc 1.510633e-01 4.110675e+00 < Energy of MO: 9 unocc 1.612544e-01 4.387990e+00 < Energy of MO: 10 unocc 1.661446e-01 4.521061e+00 < Energy of MO: 11 unocc 1.796340e-01 4.888128e+00 < Energy of MO: 12 unocc 1.902111e-01 5.175948e+00 < Energy of MO: 13 unocc 1.967696e-01 5.354415e+00 > Energy of MO: 0 occ -3.517857e+00 -9.572653e+01 > Energy of MO: 1 occ -3.068100e+00 -8.348792e+01 > Energy of MO: 2 occ -2.769194e+00 -7.535421e+01 > Energy of MO: 3 occ -2.767589e+00 -7.531052e+01 > Energy of MO: 4 occ -2.672484e+00 -7.272258e+01 > Energy of MO: 5 occ -2.607269e+00 -7.094796e+01 > Energy of MO: 6 occ -2.548531e+00 -6.934960e+01 > Energy of MO: 7 unocc -2.485020e+00 -6.762138e+01 > Energy of MO: 8 unocc -2.450309e+00 -6.667683e+01 > Energy of MO: 9 unocc -2.448331e+00 -6.662301e+01 > Energy of MO: 10 unocc -2.396053e+00 -6.520044e+01 > Energy of MO: 11 unocc -2.046645e+00 -5.569250e+01 > Energy of MO: 12 unocc -1.977959e+00 -5.382343e+01 > Energy of MO: 13 unocc -1.956906e+00 -5.325055e+01 < Electronic energy(SCF): -1.229895e+01 -3.346742e+02 > Electronic energy(SCF): 3.802442e+00 1.034705e+02 < Core repulsion energy: 2.186925e+01 5.950974e+02 > Core repulsion energy: 2.183645e+01 5.942048e+02 < Total Dipole moment(SCF): -1.764415e-02 -3.210655e-02 -9.709265e-03 3.790009e-02 -4.484698e-02 -8.160673e-02 -2.467850e-02 9.633243e-02 > Total Dipole moment(SCF): 6.778191e+00 -1.781358e-01 -2.312400e-02 6.780571e+00 1.722845e+01 -4.527762e-01 -5.877537e-02 1.723450e+01 < Electronic Dipole moment(SCF): -4.154642e-03 -2.395297e-02 5.385650e-03 2.490002e-02 -1.056005e-02 -6.088238e-02 1.368896e-02 6.328955e-02 > Electronic Dipole moment(SCF): 6.816911e+00 -1.618934e-01 -1.293091e-02 6.818845e+00 1.732686e+01 -4.114919e-01 -3.286710e-02 1.733178e+01 < Core Dipole moment: -1.348951e-02 -8.153583e-03 -1.509492e-02 2.182440e-02 -3.428693e-02 -2.072435e-02 -3.836746e-02 5.547210e-02 > Core Dipole moment: -3.871954e-02 -1.624247e-02 -1.019309e-02 4.320787e-02 -9.841528e-02 -4.128426e-02 -2.590826e-02 1.098235e-01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.693751e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.691417e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.317111e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.706721e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.848915e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.817747e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.795882e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.365306e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -7.857406e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.550522e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Energy of MO: 0 occ -1.296722e+00 -3.528589e+01 < Energy of MO: 1 occ -8.482295e-01 -2.308169e+01 < Energy of MO: 2 occ -5.686241e-01 -1.547317e+01 < Energy of MO: 3 occ -5.620172e-01 -1.529339e+01 < Energy of MO: 4 occ -4.991866e-01 -1.358367e+01 < Energy of MO: 5 occ -4.385477e-01 -1.193358e+01 < Energy of MO: 6 occ -4.313887e-01 -1.173878e+01 < Energy of MO: 7 unocc 1.408115e-01 3.831706e+00 < Energy of MO: 8 unocc 1.506300e-01 4.098884e+00 < Energy of MO: 9 unocc 1.612606e-01 4.388159e+00 < Energy of MO: 10 unocc 1.663372e-01 4.526301e+00 < Energy of MO: 11 unocc 1.789307e-01 4.868990e+00 < Energy of MO: 12 unocc 1.900784e-01 5.172339e+00 < Energy of MO: 13 unocc 1.965822e-01 5.349317e+00 > Energy of MO: 0 occ -3.513926e+00 -9.561956e+01 > Energy of MO: 1 occ -3.063082e+00 -8.335138e+01 > Energy of MO: 2 occ -2.765822e+00 -7.526244e+01 > Energy of MO: 3 occ -2.762054e+00 -7.515991e+01 > Energy of MO: 4 occ -2.667584e+00 -7.258925e+01 > Energy of MO: 5 occ -2.601865e+00 -7.080091e+01 > Energy of MO: 6 occ -2.545264e+00 -6.926072e+01 > Energy of MO: 7 unocc -2.481055e+00 -6.751348e+01 > Energy of MO: 8 unocc -2.446664e+00 -6.657764e+01 > Energy of MO: 9 unocc -2.443365e+00 -6.648788e+01 > Energy of MO: 10 unocc -2.390965e+00 -6.506198e+01 > Energy of MO: 11 unocc -2.039032e+00 -5.548533e+01 > Energy of MO: 12 unocc -1.969491e+00 -5.359301e+01 > Energy of MO: 13 unocc -1.954110e+00 -5.317448e+01 < Electronic energy(SCF): -1.229879e+01 -3.346698e+02 > Electronic energy(SCF): 3.753646e+00 1.021427e+02 < Core repulsion energy: 2.185321e+01 5.946609e+02 > Core repulsion energy: 2.184322e+01 5.943890e+02 < Total Dipole moment(SCF): -1.906220e-02 -4.498292e-02 -1.172084e-02 5.024151e-02 -4.845128e-02 -1.143352e-01 -2.979142e-02 1.277012e-01 > Total Dipole moment(SCF): 6.774783e+00 -1.323444e-01 -4.093750e-02 6.776199e+00 1.721978e+01 -3.363861e-01 -1.040528e-01 1.722338e+01 < Electronic Dipole moment(SCF): 2.308527e-02 -4.493102e-02 7.555716e-03 5.107656e-02 5.867691e-02 -1.142033e-01 1.920472e-02 1.298237e-01 > Electronic Dipole moment(SCF): 6.822177e+00 -1.236629e-01 -1.853754e-03 6.823298e+00 1.734025e+01 -3.143198e-01 -4.711775e-03 1.734310e+01 < Core Dipole moment: -4.214747e-02 -5.190058e-05 -1.927656e-02 4.634649e-02 -1.071282e-01 -1.319182e-04 -4.899614e-02 1.178011e-01 > Core Dipole moment: -4.739421e-02 -8.681537e-03 -3.908374e-02 6.204127e-02 -1.204641e-01 -2.206627e-02 -9.934099e-02 1.576932e-01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.709854e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.686132e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.216677e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.751056e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.850556e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.817883e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.863737e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.459950e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -8.025140e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.548160e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Energy of MO: 0 occ -1.295741e+00 -3.525919e+01 < Energy of MO: 1 occ -8.495234e-01 -2.311689e+01 < Energy of MO: 2 occ -5.677312e-01 -1.544888e+01 < Energy of MO: 3 occ -5.618525e-01 -1.528891e+01 < Energy of MO: 4 occ -4.991835e-01 -1.358358e+01 < Energy of MO: 5 occ -4.386822e-01 -1.193725e+01 < Energy of MO: 6 occ -4.317583e-01 -1.174884e+01 < Energy of MO: 7 unocc 1.405741e-01 3.825246e+00 < Energy of MO: 8 unocc 1.508306e-01 4.104343e+00 < Energy of MO: 9 unocc 1.615447e-01 4.395891e+00 < Energy of MO: 10 unocc 1.660668e-01 4.518943e+00 < Energy of MO: 11 unocc 1.791982e-01 4.876269e+00 < Energy of MO: 12 unocc 1.901102e-01 5.173203e+00 < Energy of MO: 13 unocc 1.966333e-01 5.350707e+00 > Energy of MO: 0 occ -3.512173e+00 -9.557186e+01 > Energy of MO: 1 occ -3.064741e+00 -8.339650e+01 > Energy of MO: 2 occ -2.763892e+00 -7.520994e+01 > Energy of MO: 3 occ -2.762789e+00 -7.517990e+01 > Energy of MO: 4 occ -2.668422e+00 -7.261204e+01 > Energy of MO: 5 occ -2.602978e+00 -7.083120e+01 > Energy of MO: 6 occ -2.544247e+00 -6.923303e+01 > Energy of MO: 7 unocc -2.480980e+00 -6.751145e+01 > Energy of MO: 8 unocc -2.444756e+00 -6.652574e+01 > Energy of MO: 9 unocc -2.444647e+00 -6.652277e+01 > Energy of MO: 10 unocc -2.391810e+00 -6.508497e+01 > Energy of MO: 11 unocc -2.042244e+00 -5.557273e+01 > Energy of MO: 12 unocc -1.973498e+00 -5.370204e+01 > Energy of MO: 13 unocc -1.953981e+00 -5.317095e+01 < Electronic energy(SCF): -1.229896e+01 -3.346745e+02 > Electronic energy(SCF): 3.764913e+00 1.024493e+02 < Core repulsion energy: 2.184282e+01 5.943780e+02 > Core repulsion energy: 2.182328e+01 5.938465e+02 < Total Dipole moment(SCF): 7.736333e-04 -2.563330e-02 -2.254057e-02 3.414297e-02 1.966380e-03 -6.515337e-02 -5.729243e-02 8.678278e-02 > Total Dipole moment(SCF): 6.831559e+00 -1.654464e-01 -2.404996e-02 6.833604e+00 1.736409e+01 -4.205229e-01 -6.112892e-02 1.736929e+01 < Electronic Dipole moment(SCF): 2.156748e-02 -2.170292e-03 1.174563e-02 2.465413e-02 5.481907e-02 -5.516334e-03 2.985441e-02 6.266455e-02 > Electronic Dipole moment(SCF): 6.835778e+00 -1.563747e-01 -1.778405e-02 6.837590e+00 1.737482e+01 -3.974649e-01 -4.520255e-02 1.737942e+01 < Core Dipole moment: -2.079384e-02 -2.346301e-02 -3.428620e-02 4.645902e-02 -5.285269e-02 -5.963704e-02 -8.714683e-02 1.180871e-01 > Core Dipole moment: -4.219383e-03 -9.071684e-03 -6.265916e-03 1.180510e-02 -1.072460e-02 -2.305792e-02 -1.592637e-02 3.000557e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.696568e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.687819e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.325496e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.632285e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.864518e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.864675e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.848737e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.308156e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -7.984041e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.551374e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Beads kinetic 1.553185e-05 4.226464e-04 < Beads harmonic 5.247868e-05 1.428029e-03 > Beads kinetic 2.480620e-02 6.750165e-01 > Beads harmonic 7.016060e-05 1.909182e-03 < (inc. core rep.) -3.689670e+01 -1.004018e+03 < Total -3.689664e+01 -1.004017e+03 < Error 2.215110e-09 6.027669e-08 > (inc. core rep.) 1.132100e+01 3.080626e+02 > Total 1.134588e+01 3.087395e+02 > Error 1.987254e-02 5.407638e-01 < Energy of MO: 0 occ -1.297926e+00 -3.531865e+01 < Energy of MO: 1 occ -8.489434e-01 -2.310111e+01 < Energy of MO: 2 occ -5.685982e-01 -1.547247e+01 < Energy of MO: 3 occ -5.624527e-01 -1.530524e+01 < Energy of MO: 4 occ -5.002688e-01 -1.361312e+01 < Energy of MO: 5 occ -4.383574e-01 -1.192841e+01 < Energy of MO: 6 occ -4.312034e-01 -1.173374e+01 < Energy of MO: 7 unocc 1.409518e-01 3.835525e+00 < Energy of MO: 8 unocc 1.510689e-01 4.110827e+00 < Energy of MO: 9 unocc 1.612624e-01 4.388209e+00 < Energy of MO: 10 unocc 1.661451e-01 4.521075e+00 < Energy of MO: 11 unocc 1.796335e-01 4.888115e+00 < Energy of MO: 12 unocc 1.902178e-01 5.176132e+00 < Energy of MO: 13 unocc 1.967667e-01 5.354337e+00 > Energy of MO: 0 occ -3.514778e+00 -9.564274e+01 > Energy of MO: 1 occ -3.065776e+00 -8.342467e+01 > Energy of MO: 2 occ -2.767079e+00 -7.529665e+01 > Energy of MO: 3 occ -2.765478e+00 -7.525308e+01 > Energy of MO: 4 occ -2.670328e+00 -7.266390e+01 > Energy of MO: 5 occ -2.605069e+00 -7.088810e+01 > Energy of MO: 6 occ -2.546489e+00 -6.929403e+01 > Energy of MO: 7 unocc -2.483110e+00 -6.756940e+01 > Energy of MO: 8 unocc -2.448198e+00 -6.661939e+01 > Energy of MO: 9 unocc -2.446223e+00 -6.656564e+01 > Energy of MO: 10 unocc -2.393768e+00 -6.513827e+01 > Energy of MO: 11 unocc -2.044203e+00 -5.562603e+01 > Energy of MO: 12 unocc -1.975550e+00 -5.375787e+01 > Energy of MO: 13 unocc -1.954443e+00 -5.318353e+01 < Electronic energy(SCF): -1.229896e+01 -3.346743e+02 > Electronic energy(SCF): 3.783757e+00 1.029621e+02 < Core repulsion energy: 2.186935e+01 5.951001e+02 > Core repulsion energy: 2.182142e+01 5.937959e+02 < Total Dipole moment(SCF): -1.761090e-02 -3.205845e-02 -9.690154e-03 3.783896e-02 -4.476245e-02 -8.148446e-02 -2.462992e-02 9.617706e-02 > Total Dipole moment(SCF): 6.789076e+00 -1.785553e-01 -2.323413e-02 6.791463e+00 1.725611e+01 -4.538423e-01 -5.905528e-02 1.726218e+01 < Electronic Dipole moment(SCF): -4.128532e-03 -2.394713e-02 5.385535e-03 2.489003e-02 -1.049368e-02 -6.086754e-02 1.368867e-02 6.326417e-02 > Electronic Dipole moment(SCF): 6.828771e+00 -1.622209e-01 -1.305944e-02 6.830710e+00 1.735701e+01 -4.123245e-01 -3.319380e-02 1.736194e+01 < Core Dipole moment: -1.348237e-02 -8.111317e-03 -1.507569e-02 2.179092e-02 -3.426877e-02 -2.061691e-02 -3.831859e-02 5.538700e-02 > Core Dipole moment: -3.969548e-02 -1.633439e-02 -1.017469e-02 4.411425e-02 -1.008959e-01 -4.151788e-02 -2.586148e-02 1.121273e-01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.693718e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.691372e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.316871e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.706727e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.848819e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.817651e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.795805e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.365026e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -7.913327e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.552361e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Energy of MO: 0 occ -1.296730e+00 -3.528610e+01 < Energy of MO: 1 occ -8.482428e-01 -2.308205e+01 < Energy of MO: 2 occ -5.686210e-01 -1.547309e+01 < Energy of MO: 3 occ -5.620221e-01 -1.529352e+01 < Energy of MO: 4 occ -4.991904e-01 -1.358377e+01 < Energy of MO: 5 occ -4.385473e-01 -1.193357e+01 < Energy of MO: 6 occ -4.313957e-01 -1.173897e+01 < Energy of MO: 7 unocc 1.408121e-01 3.831723e+00 < Energy of MO: 8 unocc 1.506361e-01 4.099050e+00 < Energy of MO: 9 unocc 1.612687e-01 4.388380e+00 < Energy of MO: 10 unocc 1.663378e-01 4.526317e+00 < Energy of MO: 11 unocc 1.789309e-01 4.868995e+00 < Energy of MO: 12 unocc 1.900853e-01 5.172527e+00 < Energy of MO: 13 unocc 1.965797e-01 5.349250e+00 > Energy of MO: 0 occ -3.510866e+00 -9.553630e+01 > Energy of MO: 1 occ -3.060779e+00 -8.328871e+01 > Energy of MO: 2 occ -2.763716e+00 -7.520515e+01 > Energy of MO: 3 occ -2.759958e+00 -7.510288e+01 > Energy of MO: 4 occ -2.665446e+00 -7.253106e+01 > Energy of MO: 5 occ -2.599689e+00 -7.074169e+01 > Energy of MO: 6 occ -2.543237e+00 -6.920555e+01 > Energy of MO: 7 unocc -2.479157e+00 -6.746183e+01 > Energy of MO: 8 unocc -2.444566e+00 -6.652057e+01 > Energy of MO: 9 unocc -2.441271e+00 -6.643089e+01 > Energy of MO: 10 unocc -2.388704e+00 -6.500047e+01 > Energy of MO: 11 unocc -2.036617e+00 -5.541961e+01 > Energy of MO: 12 unocc -1.967109e+00 -5.352819e+01 > Energy of MO: 13 unocc -1.951679e+00 -5.310830e+01 < Electronic energy(SCF): -1.229880e+01 -3.346700e+02 > Electronic energy(SCF): 3.735160e+00 1.016397e+02 < Core repulsion energy: 2.185333e+01 5.946642e+02 > Core repulsion energy: 2.182824e+01 5.939814e+02 < Total Dipole moment(SCF): -1.900496e-02 -4.492042e-02 -1.169627e-02 5.015810e-02 -4.830579e-02 -1.141763e-01 -2.972895e-02 1.274892e-01 > Total Dipole moment(SCF): 6.785515e+00 -1.326588e-01 -4.078251e-02 6.786934e+00 1.724706e+01 -3.371851e-01 -1.036588e-01 1.725067e+01 < Electronic Dipole moment(SCF): 2.311318e-02 -4.491123e-02 7.555141e-03 5.107169e-02 5.874787e-02 -1.141530e-01 1.920326e-02 1.298113e-01 > Electronic Dipole moment(SCF): 6.833879e+00 -1.238995e-01 -1.691866e-03 6.835002e+00 1.736999e+01 -3.149212e-01 -4.300295e-03 1.737285e+01 < Core Dipole moment: -4.211814e-02 -9.191710e-06 -1.925141e-02 4.630934e-02 -1.070537e-01 -2.336300e-05 -4.893220e-02 1.177066e-01 > Core Dipole moment: -4.836397e-02 -8.759260e-03 -3.909064e-02 6.280029e-02 -1.229290e-01 -2.226382e-02 -9.935853e-02 1.596225e-01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.709812e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.686087e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.216486e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.751051e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.850464e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.817779e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.863612e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.459603e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -8.080446e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.549995e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Energy of MO: 0 occ -1.295749e+00 -3.525940e+01 < Energy of MO: 1 occ -8.495354e-01 -2.311722e+01 < Energy of MO: 2 occ -5.677282e-01 -1.544879e+01 < Energy of MO: 3 occ -5.618576e-01 -1.528904e+01 < Energy of MO: 4 occ -4.991872e-01 -1.358368e+01 < Energy of MO: 5 occ -4.386815e-01 -1.193723e+01 < Energy of MO: 6 occ -4.317651e-01 -1.174902e+01 < Energy of MO: 7 unocc 1.405744e-01 3.825256e+00 < Energy of MO: 8 unocc 1.508369e-01 4.104513e+00 < Energy of MO: 9 unocc 1.615523e-01 4.396097e+00 < Energy of MO: 10 unocc 1.660681e-01 4.518979e+00 < Energy of MO: 11 unocc 1.791977e-01 4.876257e+00 < Energy of MO: 12 unocc 1.901171e-01 5.173392e+00 < Energy of MO: 13 unocc 1.966303e-01 5.350625e+00 > Energy of MO: 0 occ -3.509104e+00 -9.548835e+01 > Energy of MO: 1 occ -3.062417e+00 -8.333327e+01 > Energy of MO: 2 occ -2.761778e+00 -7.515241e+01 > Energy of MO: 3 occ -2.760676e+00 -7.512243e+01 > Energy of MO: 4 occ -2.666263e+00 -7.255330e+01 > Energy of MO: 5 occ -2.600778e+00 -7.077134e+01 > Energy of MO: 6 occ -2.542209e+00 -6.917757e+01 > Energy of MO: 7 unocc -2.479065e+00 -6.745934e+01 > Energy of MO: 8 unocc -2.442650e+00 -6.646842e+01 > Energy of MO: 9 unocc -2.442536e+00 -6.646532e+01 > Energy of MO: 10 unocc -2.389526e+00 -6.502282e+01 > Energy of MO: 11 unocc -2.039805e+00 -5.550637e+01 > Energy of MO: 12 unocc -1.971094e+00 -5.363662e+01 > Energy of MO: 13 unocc -1.951516e+00 -5.310387e+01 < Electronic energy(SCF): -1.229897e+01 -3.346747e+02 > Electronic energy(SCF): 3.746244e+00 1.019413e+02 < Core repulsion energy: 2.184293e+01 5.943812e+02 > Core repulsion energy: 2.180835e+01 5.934401e+02 < Total Dipole moment(SCF): 7.770819e-04 -2.558439e-02 -2.248946e-02 3.407258e-02 1.975146e-03 -6.502903e-02 -5.716253e-02 8.660387e-02 > Total Dipole moment(SCF): 6.842365e+00 -1.659892e-01 -2.413349e-02 6.844420e+00 1.739156e+01 -4.219026e-01 -6.134121e-02 1.739678e+01 < Electronic Dipole moment(SCF): 2.156354e-02 -2.175472e-03 1.174429e-02 2.465051e-02 5.480907e-02 -5.529498e-03 2.985102e-02 6.265535e-02 > Electronic Dipole moment(SCF): 6.847543e+00 -1.568026e-01 -1.787045e-02 6.849362e+00 1.740472e+01 -3.985524e-01 -4.542217e-02 1.740934e+01 < Core Dipole moment: -2.078646e-02 -2.340891e-02 -3.423376e-02 4.638970e-02 -5.283393e-02 -5.949954e-02 -8.701355e-02 1.179109e-01 > Core Dipole moment: -5.178736e-03 -9.186668e-03 -6.263033e-03 1.226539e-02 -1.316304e-02 -2.335019e-02 -1.591904e-02 3.117551e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.696535e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.687773e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.325258e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.632338e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.864409e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.864560e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.848615e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.307896e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -8.039834e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.553180e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Beads kinetic 3.491332e-05 9.500474e-04 < Beads harmonic 5.240746e-05 1.426091e-03 > Beads kinetic 5.571889e-02 1.516200e+00 > Beads harmonic 7.016206e-05 1.909222e-03 < (inc. core rep.) -3.689672e+01 -1.004019e+03 < Total -3.689664e+01 -1.004017e+03 < Error 4.979285e-09 1.354943e-07 > (inc. core rep.) 1.126516e+01 3.065431e+02 > Total 1.132095e+01 3.080612e+02 > Error 4.479951e-02 1.219066e+00 < Energy of MO: 0 occ -1.297935e+00 -3.531889e+01 < Energy of MO: 1 occ -8.489603e-01 -2.310157e+01 < Energy of MO: 2 occ -5.685934e-01 -1.547234e+01 < Energy of MO: 3 occ -5.624589e-01 -1.530541e+01 < Energy of MO: 4 occ -5.002729e-01 -1.361323e+01 < Energy of MO: 5 occ -4.383566e-01 -1.192838e+01 < Energy of MO: 6 occ -4.312131e-01 -1.173400e+01 < Energy of MO: 7 unocc 1.409520e-01 3.835530e+00 < Energy of MO: 8 unocc 1.510767e-01 4.111040e+00 < Energy of MO: 9 unocc 1.612737e-01 4.388515e+00 < Energy of MO: 10 unocc 1.661459e-01 4.521095e+00 < Energy of MO: 11 unocc 1.796328e-01 4.888097e+00 < Energy of MO: 12 unocc 1.902273e-01 5.176391e+00 < Energy of MO: 13 unocc 1.967626e-01 5.354227e+00 > Energy of MO: 0 occ -3.510469e+00 -9.552550e+01 > Energy of MO: 1 occ -3.062520e+00 -8.333607e+01 > Energy of MO: 2 occ -2.764114e+00 -7.521598e+01 > Energy of MO: 3 occ -2.762519e+00 -7.517257e+01 > Energy of MO: 4 occ -2.667307e+00 -7.258171e+01 > Energy of MO: 5 occ -2.601984e+00 -7.080414e+01 > Energy of MO: 6 occ -2.543628e+00 -6.921618e+01 > Energy of MO: 7 unocc -2.480431e+00 -6.749651e+01 > Energy of MO: 8 unocc -2.445241e+00 -6.653894e+01 > Energy of MO: 9 unocc -2.443269e+00 -6.648527e+01 > Energy of MO: 10 unocc -2.390565e+00 -6.505111e+01 > Energy of MO: 11 unocc -2.040782e+00 -5.553294e+01 > Energy of MO: 12 unocc -1.972177e+00 -5.366609e+01 > Energy of MO: 13 unocc -1.950996e+00 -5.308971e+01 < Electronic energy(SCF): -1.229897e+01 -3.346746e+02 > Electronic energy(SCF): 3.757606e+00 1.022505e+02 < Core repulsion energy: 2.186949e+01 5.951038e+02 > Core repulsion energy: 2.180045e+01 5.932252e+02 < Total Dipole moment(SCF): -1.756436e-02 -3.199115e-02 -9.663414e-03 3.775344e-02 -4.464415e-02 -8.131341e-02 -2.456195e-02 9.595968e-02 > Total Dipole moment(SCF): 6.804309e+00 -1.791420e-01 -2.339723e-02 6.806707e+00 1.729483e+01 -4.553337e-01 -5.946985e-02 1.730093e+01 < Electronic Dipole moment(SCF): -4.091991e-03 -2.393896e-02 5.385370e-03 2.487610e-02 -1.040080e-02 -6.084678e-02 1.368825e-02 6.322876e-02 > Electronic Dipole moment(SCF): 6.845372e+00 -1.626788e-01 -1.324822e-02 6.847317e+00 1.739920e+01 -4.134884e-01 -3.367361e-02 1.740415e+01 < Core Dipole moment: -1.347237e-02 -8.052190e-03 -1.504878e-02 2.174416e-02 -3.424334e-02 -2.046663e-02 -3.825020e-02 5.526814e-02 > Core Dipole moment: -4.106276e-02 -1.646321e-02 -1.014902e-02 4.538932e-02 -1.043712e-01 -4.184531e-02 -2.579624e-02 1.153682e-01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.693672e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.691308e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.316535e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.706735e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.848685e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.817516e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.795696e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.364635e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -7.991752e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.554927e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Energy of MO: 0 occ -1.296741e+00 -3.528640e+01 < Energy of MO: 1 occ -8.482613e-01 -2.308255e+01 < Energy of MO: 2 occ -5.686166e-01 -1.547297e+01 < Energy of MO: 3 occ -5.620290e-01 -1.529371e+01 < Energy of MO: 4 occ -4.991957e-01 -1.358391e+01 < Energy of MO: 5 occ -4.385467e-01 -1.193356e+01 < Energy of MO: 6 occ -4.314055e-01 -1.173924e+01 < Energy of MO: 7 unocc 1.408130e-01 3.831746e+00 < Energy of MO: 8 unocc 1.506446e-01 4.099282e+00 < Energy of MO: 9 unocc 1.612801e-01 4.388690e+00 < Energy of MO: 10 unocc 1.663386e-01 4.526340e+00 < Energy of MO: 11 unocc 1.789311e-01 4.869003e+00 < Energy of MO: 12 unocc 1.900950e-01 5.172790e+00 < Energy of MO: 13 unocc 1.965763e-01 5.349157e+00 > Energy of MO: 0 occ -3.506586e+00 -9.541982e+01 > Energy of MO: 1 occ -3.057554e+00 -8.320094e+01 > Energy of MO: 2 occ -2.760767e+00 -7.512489e+01 > Energy of MO: 3 occ -2.757022e+00 -7.502298e+01 > Energy of MO: 4 occ -2.662453e+00 -7.244960e+01 > Energy of MO: 5 occ -2.596638e+00 -7.065869e+01 > Energy of MO: 6 occ -2.540398e+00 -6.912829e+01 > Energy of MO: 7 unocc -2.476497e+00 -6.738944e+01 > Energy of MO: 8 unocc -2.441629e+00 -6.644065e+01 > Energy of MO: 9 unocc -2.438338e+00 -6.635109e+01 > Energy of MO: 10 unocc -2.385536e+00 -6.491427e+01 > Energy of MO: 11 unocc -2.033236e+00 -5.532761e+01 > Energy of MO: 12 unocc -1.963775e+00 -5.343747e+01 > Energy of MO: 13 unocc -1.948276e+00 -5.301572e+01 < Electronic energy(SCF): -1.229881e+01 -3.346702e+02 > Electronic energy(SCF): 3.709299e+00 1.009360e+02 < Core repulsion energy: 2.185350e+01 5.946688e+02 > Core repulsion energy: 2.180733e+01 5.934124e+02 < Total Dipole moment(SCF): -1.892486e-02 -4.483297e-02 -1.166188e-02 5.004144e-02 -4.810221e-02 -1.139541e-01 -2.964154e-02 1.271927e-01 > Total Dipole moment(SCF): 6.800527e+00 -1.331006e-01 -4.056449e-02 6.801950e+00 1.728522e+01 -3.383079e-01 -1.031047e-01 1.728884e+01 < Electronic Dipole moment(SCF): 2.315224e-02 -4.488352e-02 7.554330e-03 5.106491e-02 5.884714e-02 -1.140826e-01 1.920120e-02 1.297941e-01 > Electronic Dipole moment(SCF): 6.850249e+00 -1.242323e-01 -1.464007e-03 6.851376e+00 1.741160e+01 -3.157670e-01 -3.721136e-03 1.741446e+01 < Core Dipole moment: -4.207710e-02 5.054925e-05 -1.921621e-02 4.625741e-02 -1.069493e-01 1.284834e-04 -4.884274e-02 1.175746e-01 > Core Dipole moment: -4.972261e-02 -8.868277e-03 -3.910048e-02 6.387356e-02 -1.263823e-01 -2.254092e-02 -9.938353e-02 1.623504e-01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.709753e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.686025e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.216218e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.751043e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.850336e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.817634e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.863437e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.459117e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -8.157964e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.552557e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Energy of MO: 0 occ -1.295760e+00 -3.525970e+01 < Energy of MO: 1 occ -8.495522e-01 -2.311768e+01 < Energy of MO: 2 occ -5.677240e-01 -1.544868e+01 < Energy of MO: 3 occ -5.618646e-01 -1.528924e+01 < Energy of MO: 4 occ -4.991923e-01 -1.358382e+01 < Energy of MO: 5 occ -4.386805e-01 -1.193720e+01 < Energy of MO: 6 occ -4.317745e-01 -1.174928e+01 < Energy of MO: 7 unocc 1.405750e-01 3.825270e+00 < Energy of MO: 8 unocc 1.508456e-01 4.104751e+00 < Energy of MO: 9 unocc 1.615629e-01 4.396385e+00 < Energy of MO: 10 unocc 1.660699e-01 4.519029e+00 < Energy of MO: 11 unocc 1.791971e-01 4.876242e+00 < Energy of MO: 12 unocc 1.901268e-01 5.173655e+00 < Energy of MO: 13 unocc 1.966261e-01 5.350510e+00 > Energy of MO: 0 occ -3.504811e+00 -9.537153e+01 > Energy of MO: 1 occ -3.059163e+00 -8.324472e+01 > Energy of MO: 2 occ -2.758816e+00 -7.507181e+01 > Energy of MO: 3 occ -2.757717e+00 -7.504191e+01 > Energy of MO: 4 occ -2.663241e+00 -7.247107e+01 > Energy of MO: 5 occ -2.597695e+00 -7.068744e+01 > Energy of MO: 6 occ -2.539354e+00 -6.909989e+01 > Energy of MO: 7 unocc -2.476381e+00 -6.738630e+01 > Energy of MO: 8 unocc -2.439701e+00 -6.638816e+01 > Energy of MO: 9 unocc -2.439579e+00 -6.638486e+01 > Energy of MO: 10 unocc -2.386325e+00 -6.493572e+01 > Energy of MO: 11 unocc -2.036392e+00 -5.541349e+01 > Energy of MO: 12 unocc -1.967729e+00 -5.354507e+01 > Energy of MO: 13 unocc -1.948067e+00 -5.301001e+01 < Electronic energy(SCF): -1.229898e+01 -3.346749e+02 > Electronic energy(SCF): 3.720123e+00 1.012305e+02 < Core repulsion energy: 2.184310e+01 5.943857e+02 > Core repulsion energy: 2.178751e+01 5.928729e+02 < Total Dipole moment(SCF): 7.819258e-04 -2.551596e-02 -2.241797e-02 3.397412e-02 1.987458e-03 -6.485511e-02 -5.698081e-02 8.635362e-02 > Total Dipole moment(SCF): 6.857481e+00 -1.667483e-01 -2.429338e-02 6.859552e+00 1.742998e+01 -4.238321e-01 -6.174763e-02 1.743524e+01 < Electronic Dipole moment(SCF): 2.155805e-02 -2.182728e-03 1.174242e-02 2.464545e-02 5.479511e-02 -5.547941e-03 2.984626e-02 6.264250e-02 > Electronic Dipole moment(SCF): 6.864004e+00 -1.574006e-01 -1.803434e-02 6.865832e+00 1.744656e+01 -4.000726e-01 -4.583872e-02 1.745121e+01 < Core Dipole moment: -2.077612e-02 -2.333323e-02 -3.416039e-02 4.629276e-02 -5.280765e-02 -5.930717e-02 -8.682707e-02 1.176645e-01 > Core Dipole moment: -6.522852e-03 -9.347686e-03 -6.259044e-03 1.300394e-02 -1.657944e-02 -2.375945e-02 -1.590891e-02 3.305273e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.696489e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.687709e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.324926e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.632413e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.864257e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.864400e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.848445e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.307534e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -8.118050e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.555701e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Beads kinetic 6.198524e-05 1.686718e-03 < Beads harmonic 5.230793e-05 1.423383e-03 > Beads kinetic 9.882065e-02 2.689068e+00 > Beads harmonic 7.016487e-05 1.909299e-03 < (inc. core rep.) -3.689675e+01 -1.004020e+03 < Total -3.689664e+01 -1.004017e+03 < Error 8.839990e-09 2.405503e-07 > (inc. core rep.) 1.118703e+01 3.044170e+02 > Total 1.128592e+01 3.071079e+02 > Error 7.983072e-02 2.172322e+00 < Energy of MO: 0 occ -1.297946e+00 -3.531920e+01 < Energy of MO: 1 occ -8.489820e-01 -2.310216e+01 < Energy of MO: 2 occ -5.685872e-01 -1.547217e+01 < Energy of MO: 3 occ -5.624670e-01 -1.530563e+01 < Energy of MO: 4 occ -5.002781e-01 -1.361337e+01 < Energy of MO: 5 occ -4.383555e-01 -1.192835e+01 < Energy of MO: 6 occ -4.312256e-01 -1.173434e+01 < Energy of MO: 7 unocc 1.409523e-01 3.835537e+00 < Energy of MO: 8 unocc 1.510868e-01 4.111313e+00 < Energy of MO: 9 unocc 1.612881e-01 4.388907e+00 < Energy of MO: 10 unocc 1.661468e-01 4.521120e+00 < Energy of MO: 11 unocc 1.796320e-01 4.888074e+00 < Energy of MO: 12 unocc 1.902395e-01 5.176723e+00 < Energy of MO: 13 unocc 1.967575e-01 5.354086e+00 > Energy of MO: 0 occ -3.504935e+00 -9.537490e+01 > Energy of MO: 1 occ -3.058331e+00 -8.322209e+01 > Energy of MO: 2 occ -2.760298e+00 -7.511214e+01 > Energy of MO: 3 occ -2.758711e+00 -7.506896e+01 > Energy of MO: 4 occ -2.663423e+00 -7.247600e+01 > Energy of MO: 5 occ -2.598009e+00 -7.069600e+01 > Energy of MO: 6 occ -2.539947e+00 -6.911603e+01 > Energy of MO: 7 unocc -2.476982e+00 -6.740265e+01 > Energy of MO: 8 unocc -2.441439e+00 -6.643546e+01 > Energy of MO: 9 unocc -2.439470e+00 -6.638189e+01 > Energy of MO: 10 unocc -2.386441e+00 -6.493889e+01 > Energy of MO: 11 unocc -2.036383e+00 -5.541324e+01 > Energy of MO: 12 unocc -1.967841e+00 -5.354811e+01 > Energy of MO: 13 unocc -1.946566e+00 -5.296917e+01 < Electronic energy(SCF): -1.229898e+01 -3.346749e+02 > Electronic energy(SCF): 3.724001e+00 1.013360e+02 < Core repulsion energy: 2.186967e+01 5.951087e+02 > Core repulsion energy: 2.177359e+01 5.924944e+02 < Total Dipole moment(SCF): -1.750454e-02 -3.190472e-02 -9.629061e-03 3.764358e-02 -4.449211e-02 -8.109373e-02 -2.447464e-02 9.568046e-02 > Total Dipole moment(SCF): 6.823878e+00 -1.798954e-01 -2.362608e-02 6.826290e+00 1.734457e+01 -4.572485e-01 -6.005151e-02 1.735070e+01 < Electronic Dipole moment(SCF): -4.045031e-03 -2.392847e-02 5.385150e-03 2.485828e-02 -1.028144e-02 -6.082013e-02 1.368769e-02 6.318345e-02 > Electronic Dipole moment(SCF): 6.866701e+00 -1.632663e-01 -1.350989e-02 6.868655e+00 1.745342e+01 -4.149816e-01 -3.433872e-02 1.745838e+01 < Core Dipole moment: -1.345951e-02 -7.976249e-03 -1.501421e-02 2.168422e-02 -3.421067e-02 -2.027361e-02 -3.816233e-02 5.511581e-02 > Core Dipole moment: -4.282237e-02 -1.662906e-02 -1.011619e-02 4.703848e-02 -1.088436e-01 -4.226687e-02 -2.571279e-02 1.195599e-01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.693614e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.691226e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.316102e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.706744e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.848511e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.817343e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.795557e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.364133e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -8.092790e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.558213e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Energy of MO: 0 occ -1.296755e+00 -3.528679e+01 < Energy of MO: 1 occ -8.482851e-01 -2.308320e+01 < Energy of MO: 2 occ -5.686110e-01 -1.547282e+01 < Energy of MO: 3 occ -5.620379e-01 -1.529395e+01 < Energy of MO: 4 occ -4.992025e-01 -1.358410e+01 < Energy of MO: 5 occ -4.385459e-01 -1.193354e+01 < Energy of MO: 6 occ -4.314181e-01 -1.173958e+01 < Energy of MO: 7 unocc 1.408141e-01 3.831776e+00 < Energy of MO: 8 unocc 1.506556e-01 4.099581e+00 < Energy of MO: 9 unocc 1.612947e-01 4.389087e+00 < Energy of MO: 10 unocc 1.663396e-01 4.526368e+00 < Energy of MO: 11 unocc 1.789315e-01 4.869013e+00 < Energy of MO: 12 unocc 1.901074e-01 5.173127e+00 < Energy of MO: 13 unocc 1.965719e-01 5.349037e+00 > Energy of MO: 0 occ -3.501090e+00 -9.527028e+01 > Energy of MO: 1 occ -3.053407e+00 -8.308810e+01 > Energy of MO: 2 occ -2.756973e+00 -7.502164e+01 > Energy of MO: 3 occ -2.753244e+00 -7.492019e+01 > Energy of MO: 4 occ -2.658605e+00 -7.234490e+01 > Energy of MO: 5 occ -2.592712e+00 -7.055185e+01 > Energy of MO: 6 occ -2.536746e+00 -6.902893e+01 > Energy of MO: 7 unocc -2.473072e+00 -6.729626e+01 > Energy of MO: 8 unocc -2.437854e+00 -6.633792e+01 > Energy of MO: 9 unocc -2.434568e+00 -6.624849e+01 > Energy of MO: 10 unocc -2.381461e+00 -6.480336e+01 > Energy of MO: 11 unocc -2.028892e+00 -5.520941e+01 > Energy of MO: 12 unocc -1.959493e+00 -5.332096e+01 > Energy of MO: 13 unocc -1.943907e+00 -5.289682e+01 < Electronic energy(SCF): -1.229882e+01 -3.346705e+02 > Electronic energy(SCF): 3.676079e+00 1.000320e+02 < Core repulsion energy: 2.185372e+01 5.946747e+02 > Core repulsion energy: 2.178055e+01 5.926837e+02 < Total Dipole moment(SCF): -1.882195e-02 -4.472065e-02 -1.161770e-02 4.989162e-02 -4.784063e-02 -1.136686e-01 -2.952926e-02 1.268119e-01 > Total Dipole moment(SCF): 6.819801e+00 -1.336727e-01 -4.031102e-02 6.821230e+00 1.733421e+01 -3.397622e-01 -1.024604e-01 1.733784e+01 < Electronic Dipole moment(SCF): 2.320241e-02 -4.484792e-02 7.553278e-03 5.105624e-02 5.897466e-02 -1.139921e-01 1.919852e-02 1.297721e-01 > Electronic Dipole moment(SCF): 6.871272e+00 -1.246639e-01 -1.197589e-03 6.872403e+00 1.746504e+01 -3.168641e-01 -3.043968e-03 1.746791e+01 < Core Dipole moment: -4.202436e-02 1.272709e-04 -1.917098e-02 4.619079e-02 -1.068153e-01 3.234904e-04 -4.872778e-02 1.174053e-01 > Core Dipole moment: -5.147109e-02 -9.008786e-03 -3.911343e-02 6.527091e-02 -1.308265e-01 -2.289806e-02 -9.941643e-02 1.659021e-01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.709678e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.685945e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.215873e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.751031e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.850171e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.817447e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.863212e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.458493e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -8.257776e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.555836e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Energy of MO: 0 occ -1.295774e+00 -3.526008e+01 < Energy of MO: 1 occ -8.495738e-01 -2.311826e+01 < Energy of MO: 2 occ -5.677186e-01 -1.544853e+01 < Energy of MO: 3 occ -5.618736e-01 -1.528948e+01 < Energy of MO: 4 occ -4.991988e-01 -1.358400e+01 < Energy of MO: 5 occ -4.386792e-01 -1.193716e+01 < Energy of MO: 6 occ -4.317867e-01 -1.174961e+01 < Energy of MO: 7 unocc 1.405756e-01 3.825288e+00 < Energy of MO: 8 unocc 1.508569e-01 4.105057e+00 < Energy of MO: 9 unocc 1.615765e-01 4.396756e+00 < Energy of MO: 10 unocc 1.660723e-01 4.519092e+00 < Energy of MO: 11 unocc 1.791964e-01 4.876222e+00 < Energy of MO: 12 unocc 1.901393e-01 5.173994e+00 < Energy of MO: 13 unocc 1.966207e-01 5.350363e+00 > Energy of MO: 0 occ -3.499298e+00 -9.522151e+01 > Energy of MO: 1 occ -3.054978e+00 -8.313083e+01 > Energy of MO: 2 occ -2.755006e+00 -7.496813e+01 > Energy of MO: 3 occ -2.753910e+00 -7.493830e+01 > Energy of MO: 4 occ -2.659356e+00 -7.236534e+01 > Energy of MO: 5 occ -2.593725e+00 -7.057941e+01 > Energy of MO: 6 occ -2.535682e+00 -6.899998e+01 > Energy of MO: 7 unocc -2.472926e+00 -6.729227e+01 > Energy of MO: 8 unocc -2.435908e+00 -6.628496e+01 > Energy of MO: 9 unocc -2.435778e+00 -6.628141e+01 > Energy of MO: 10 unocc -2.382205e+00 -6.482362e+01 > Energy of MO: 11 unocc -2.032005e+00 -5.529410e+01 > Energy of MO: 12 unocc -1.963407e+00 -5.342744e+01 > Energy of MO: 13 unocc -1.943636e+00 -5.288945e+01 < Electronic energy(SCF): -1.229899e+01 -3.346752e+02 > Electronic energy(SCF): 3.686582e+00 1.003178e+02 < Core repulsion energy: 2.184331e+01 5.943915e+02 > Core repulsion energy: 2.176081e+01 5.921466e+02 < Total Dipole moment(SCF): 7.881807e-04 -2.542809e-02 -2.232614e-02 3.384768e-02 2.003356e-03 -6.463177e-02 -5.674741e-02 8.603225e-02 > Total Dipole moment(SCF): 6.876888e+00 -1.677238e-01 -2.447042e-02 6.878976e+00 1.747931e+01 -4.263116e-01 -6.219761e-02 1.748462e+01 < Electronic Dipole moment(SCF): 2.155101e-02 -2.192066e-03 1.173999e-02 2.463896e-02 5.477721e-02 -5.571676e-03 2.984010e-02 6.262601e-02 > Electronic Dipole moment(SCF): 6.885141e+00 -1.581691e-01 -1.821643e-02 6.886981e+00 1.750029e+01 -4.020257e-01 -4.630156e-02 1.750496e+01 < Core Dipole moment: -2.076283e-02 -2.323602e-02 -3.406614e-02 4.616827e-02 -5.277385e-02 -5.906009e-02 -8.658750e-02 1.173481e-01 > Core Dipole moment: -8.252734e-03 -9.554775e-03 -6.253985e-03 1.408949e-02 -2.097636e-02 -2.428582e-02 -1.589605e-02 3.581191e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.696430e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.687626e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.324498e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.632508e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.864061e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.864193e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.848226e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.307067e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -8.218714e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.558929e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Beads kinetic 9.668564e-05 2.630971e-03 < Beads harmonic 5.218025e-05 1.419908e-03 > Beads kinetic 1.539387e-01 4.188917e+00 > Beads harmonic 7.016980e-05 1.909433e-03 < (inc. core rep.) -3.689678e+01 -1.004021e+03 < Total -3.689664e+01 -1.004017e+03 < Error 1.378834e-08 3.752030e-07 > (inc. core rep.) 1.108666e+01 3.016858e+02 > Total 1.124067e+01 3.058767e+02 > Error 1.250792e-01 3.403605e+00 --------------------------------------------------- --------- Test of PM3/PDDG/CIS/RPMD --------- --------- With Davidson for the CIS --------- --------------------------------------------------- >>> C2H6 <<< MPI processes: 1 MKL_NUM_THREADS:1 OMP_NUM_THREADS:1 command: ../src/molds < c2h6_pm3pddg_davidsonCIS_singlet_rpmd.in > temp.dat command: diff c2h6_pm3pddg_davidsonCIS_singlet_rpmd.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < Energy of MO: 0 occ -1.295234e+00 -3.524540e+01 < Energy of MO: 1 occ -8.485505e-01 -2.309042e+01 < Energy of MO: 2 occ -5.676494e-01 -1.544665e+01 < Energy of MO: 3 occ -5.617235e-01 -1.528540e+01 < Energy of MO: 4 occ -4.992231e-01 -1.358466e+01 < Energy of MO: 5 occ -4.385534e-01 -1.193374e+01 < Energy of MO: 6 occ -4.311155e-01 -1.173134e+01 < Energy of MO: 7 unocc 1.404763e-01 3.822585e+00 < Energy of MO: 8 unocc 1.504912e-01 4.095106e+00 < Energy of MO: 9 unocc 1.605897e-01 4.369903e+00 < Energy of MO: 10 unocc 1.661613e-01 4.521514e+00 < Energy of MO: 11 unocc 1.793232e-01 4.879672e+00 < Energy of MO: 12 unocc 1.897419e-01 5.163181e+00 < Energy of MO: 13 unocc 1.966618e-01 5.351484e+00 > Energy of MO: 0 occ -3.520321e+00 -9.579358e+01 > Energy of MO: 1 occ -3.069958e+00 -8.353849e+01 > Energy of MO: 2 occ -2.770885e+00 -7.540023e+01 > Energy of MO: 3 occ -2.769276e+00 -7.535644e+01 > Energy of MO: 4 occ -2.674209e+00 -7.276951e+01 > Energy of MO: 5 occ -2.609027e+00 -7.099579e+01 > Energy of MO: 6 occ -2.550163e+00 -6.939403e+01 > Energy of MO: 7 unocc -2.486547e+00 -6.766292e+01 > Energy of MO: 8 unocc -2.451997e+00 -6.672277e+01 > Energy of MO: 9 unocc -2.450017e+00 -6.666889e+01 > Energy of MO: 10 unocc -2.397879e+00 -6.525012e+01 > Energy of MO: 11 unocc -2.048599e+00 -5.574566e+01 > Energy of MO: 12 unocc -1.979886e+00 -5.387587e+01 > Energy of MO: 13 unocc -1.958877e+00 -5.330417e+01 < Electronic energy(SCF): -1.229847e+01 -3.346609e+02 > Electronic energy(SCF): 3.817393e+00 1.038774e+02 < Core repulsion energy: 2.183452e+01 5.941522e+02 > Core repulsion energy: 2.184850e+01 5.945327e+02 < Total Dipole moment(SCF): -4.146491e-02 -3.786438e-02 -9.690314e-03 5.698204e-02 -1.053933e-01 -9.624168e-02 -2.463033e-02 1.448339e-01 > Total Dipole moment(SCF): 6.769482e+00 -1.778004e-01 -2.303844e-02 6.771856e+00 1.720631e+01 -4.519236e-01 -5.855789e-02 1.721234e+01 < Electronic Dipole moment(SCF): -1.100486e-02 -8.962111e-03 2.293329e-03 1.437657e-02 -2.797158e-02 -2.277942e-02 5.829062e-03 3.654161e-02 > Electronic Dipole moment(SCF): 6.807421e+00 -1.616314e-01 -1.283058e-02 6.809352e+00 1.730274e+01 -4.108261e-01 -3.261209e-02 1.730765e+01 < Core Dipole moment: -3.046005e-02 -2.890227e-02 -1.198364e-02 4.366650e-02 -7.742174e-02 -7.346226e-02 -3.045939e-02 1.109892e-01 > Core Dipole moment: -3.793922e-02 -1.616900e-02 -1.020786e-02 4.248555e-02 -9.643190e-02 -4.109751e-02 -2.594580e-02 1.079875e-01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.699684e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.688082e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.322787e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.632865e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.880780e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.909380e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.796538e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.335306e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -7.812730e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.549048e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 > > Davidson iter=11 > Dimension of the expansion vectors reaches to the dimension of the CIS-matrix. > Hence, we go to the Direct-CIS. > ====== DONE: Davidson-CIS ===== < Davidson for PM3/PDDG-CIS met convergence criterion(^^b > ====== START: Direct-CIS ===== < ====== DONE: Davidson-CIS ===== > ====== DONE: Direct-CIS ===== < Excitation energies: 1 2.784048e-01 7.575841e+00 -6.052166e-01 (6 -> 9) < Excitation energies: 2 2.786854e-01 7.583475e+00 7.961128e-01 (6 -> 7) < Excitation energies: 3 2.840534e-01 7.729549e+00 8.977023e-01 (5 -> 7) < Excitation energies: 4 2.894151e-01 7.875449e+00 8.658274e-01 (6 -> 8) > Excitation energies: 1 -5.254033e-02 -1.429707e+00 3.363756e-04 (6 -> 7) > Excitation energies: 2 -3.408792e-02 -9.275870e-01 3.419609e-02 (6 -> 7) > Excitation energies: 3 -1.954586e-02 -5.318742e-01 2.957284e-02 (6 -> 8) > Excitation energies: 4 2.620120e-02 7.129767e-01 9.777954e-01 (6 -> 7) < Total dipole moment: 0 -4.146491e-02 -3.786438e-02 -9.690314e-03 5.698204e-02 -1.053933e-01 -9.624168e-02 -2.463033e-02 1.448339e-01 < Total dipole moment: 1 -3.908257e-02 -2.771782e-02 1.056973e-02 4.906571e-02 -9.933799e-02 -7.045168e-02 2.686558e-02 1.247126e-01 < Total dipole moment: 2 -2.873296e-02 -3.035989e-02 -3.184884e-03 4.192194e-02 -7.303191e-02 -7.716717e-02 -8.095168e-03 1.065550e-01 < Total dipole moment: 3 -1.185313e-01 -4.325884e-02 -1.900989e-02 1.276024e-01 -3.012765e-01 -1.099530e-01 -4.831834e-02 3.243330e-01 < Total dipole moment: 4 3.884015e-02 -7.285256e-02 -2.985046e-02 8.779011e-02 9.872183e-02 -1.851728e-01 -7.587232e-02 2.231402e-01 > Total dipole moment: 0 6.769482e+00 -1.778004e-01 -2.303844e-02 6.771856e+00 1.720631e+01 -4.519236e-01 -5.855789e-02 1.721234e+01 > Total dipole moment: 1 6.769482e+00 -1.778004e-01 -2.303844e-02 6.771856e+00 1.720631e+01 -4.519236e-01 -5.855789e-02 1.721234e+01 > Total dipole moment: 2 6.770837e+00 -1.778195e-01 -2.303634e-02 6.773211e+00 1.720976e+01 -4.519721e-01 -5.855256e-02 1.721579e+01 > Total dipole moment: 3 6.770687e+00 -1.778329e-01 -2.304933e-02 6.773061e+00 1.720937e+01 -4.520063e-01 -5.858558e-02 1.721541e+01 > Total dipole moment: 4 7.876057e+00 -1.933804e-01 -2.131981e-02 7.878460e+00 2.001894e+01 -4.915240e-01 -5.418956e-02 2.002505e+01 < Electronic dipole moment: 0 -1.100486e-02 -8.962111e-03 2.293329e-03 1.437657e-02 -2.797158e-02 -2.277942e-02 5.829062e-03 3.654161e-02 < Electronic dipole moment: 1 -8.622515e-03 1.184451e-03 2.255337e-02 2.417448e-02 -2.191625e-02 3.010575e-03 5.732497e-02 6.144540e-02 < Electronic dipole moment: 2 1.727092e-03 -1.457622e-03 8.798759e-03 9.084364e-03 4.389832e-03 -3.704907e-03 2.236422e-02 2.309016e-02 < Electronic dipole moment: 3 -8.807123e-02 -1.435657e-02 -7.026251e-03 8.950990e-02 -2.238548e-01 -3.649076e-02 -1.785895e-02 2.275115e-01 < Electronic dipole moment: 4 6.930020e-02 -4.395029e-02 -1.786682e-02 8.398434e-02 1.761436e-01 -1.117105e-01 -4.541293e-02 2.134669e-01 > Electronic dipole moment: 0 6.807421e+00 -1.616314e-01 -1.283058e-02 6.809352e+00 1.730274e+01 -4.108261e-01 -3.261209e-02 1.730765e+01 > Electronic dipole moment: 1 6.807421e+00 -1.616314e-01 -1.283058e-02 6.809352e+00 1.730274e+01 -4.108261e-01 -3.261209e-02 1.730765e+01 > Electronic dipole moment: 2 6.808777e+00 -1.616505e-01 -1.282848e-02 6.810707e+00 1.730619e+01 -4.108746e-01 -3.260675e-02 1.731109e+01 > Electronic dipole moment: 3 6.808626e+00 -1.616639e-01 -1.284147e-02 6.810557e+00 1.730580e+01 -4.109088e-01 -3.263977e-02 1.731071e+01 > Electronic dipole moment: 4 7.913996e+00 -1.772114e-01 -1.111195e-02 7.915988e+00 2.011538e+01 -4.504265e-01 -2.824375e-02 2.012044e+01 < Transition dipole moment: 0 -> 1 1.592238e-01 3.050807e-01 6.733018e-01 7.561493e-01 4.047066e-01 7.754379e-01 1.711363e+00 1.921940e+00 < Transition dipole moment: 0 -> 2 1.968330e-02 7.334975e-02 1.098300e+00 1.100923e+00 5.002996e-02 1.864365e-01 2.791602e+00 2.798268e+00 < Transition dipole moment: 0 -> 3 1.730502e-01 1.275400e+00 -2.317130e-01 1.307778e+00 4.398498e-01 3.241745e+00 -5.889559e-01 3.324041e+00 < Transition dipole moment: 0 -> 4 9.387913e-03 3.209049e-02 1.259508e-01 1.303132e-01 2.386170e-02 8.156591e-02 3.201349e-01 3.312231e-01 > Transition dipole moment: 0 -> 1 -3.767511e-04 6.559590e-06 8.524214e-07 3.768092e-04 -9.576061e-04 1.667282e-05 2.166640e-06 9.577537e-04 > Transition dipole moment: 0 -> 2 -3.826010e-02 6.355105e-04 -8.205348e-05 3.826546e-02 -9.724749e-02 1.615307e-03 -2.085592e-04 9.726113e-02 > Transition dipole moment: 0 -> 3 -1.322634e-02 6.112111e-05 -4.174477e-03 1.386961e-02 -3.361800e-02 1.553544e-04 -1.061047e-02 3.525303e-02 > Transition dipole moment: 0 -> 4 -1.095592e+00 1.949611e-02 -2.277162e-03 1.095768e+00 -2.784718e+00 4.955418e-02 -5.787968e-03 2.785165e+00 < Energy of MO: 0 occ -1.297334e+00 -3.530254e+01 < Energy of MO: 1 occ -8.478291e-01 -2.307079e+01 < Energy of MO: 2 occ -5.670938e-01 -1.543153e+01 < Energy of MO: 3 occ -5.634436e-01 -1.533220e+01 < Energy of MO: 4 occ -5.009805e-01 -1.363248e+01 < Energy of MO: 5 occ -4.362453e-01 -1.187093e+01 < Energy of MO: 6 occ -4.318324e-01 -1.175085e+01 < Energy of MO: 7 unocc 1.407371e-01 3.829682e+00 < Energy of MO: 8 unocc 1.507078e-01 4.101001e+00 < Energy of MO: 9 unocc 1.615033e-01 4.394762e+00 < Energy of MO: 10 unocc 1.651288e-01 4.493418e+00 < Energy of MO: 11 unocc 1.794502e-01 4.883127e+00 < Energy of MO: 12 unocc 1.913588e-01 5.207179e+00 < Energy of MO: 13 unocc 1.954314e-01 5.318003e+00 > Energy of MO: 0 occ -3.516374e+00 -9.568618e+01 > Energy of MO: 1 occ -3.064923e+00 -8.340147e+01 > Energy of MO: 2 occ -2.767503e+00 -7.530820e+01 > Energy of MO: 3 occ -2.763729e+00 -7.520550e+01 > Energy of MO: 4 occ -2.669294e+00 -7.263576e+01 > Energy of MO: 5 occ -2.603603e+00 -7.084822e+01 > Energy of MO: 6 occ -2.546885e+00 -6.930481e+01 > Energy of MO: 7 unocc -2.482571e+00 -6.755473e+01 > Energy of MO: 8 unocc -2.448340e+00 -6.662327e+01 > Energy of MO: 9 unocc -2.445039e+00 -6.653344e+01 > Energy of MO: 10 unocc -2.392771e+00 -6.511112e+01 > Energy of MO: 11 unocc -2.040963e+00 -5.553788e+01 > Energy of MO: 12 unocc -1.971397e+00 -5.364488e+01 > Energy of MO: 13 unocc -1.956054e+00 -5.322737e+01 < Electronic energy(SCF): -1.229899e+01 -3.346752e+02 > Electronic energy(SCF): 3.768431e+00 1.025450e+02 < Core repulsion energy: 2.185813e+01 5.947949e+02 > Core repulsion energy: 2.185523e+01 5.947159e+02 < Total Dipole moment(SCF): -2.919233e-02 -3.833149e-02 -3.166028e-02 5.765300e-02 -7.419951e-02 -9.742894e-02 -8.047242e-02 1.465393e-01 > Total Dipole moment(SCF): 6.766195e+00 -1.320928e-01 -4.104997e-02 6.767609e+00 1.719796e+01 -3.357464e-01 -1.043386e-01 1.720155e+01 < Electronic Dipole moment(SCF): 3.333518e-02 -1.882096e-02 2.588580e-02 4.621187e-02 8.472959e-02 -4.783812e-02 6.579515e-02 1.174589e-01 > Electronic Dipole moment(SCF): 6.812814e+00 -1.234733e-01 -1.971660e-03 6.813933e+00 1.731645e+01 -3.138379e-01 -5.011462e-03 1.731929e+01 < Core Dipole moment: -6.252751e-02 -1.951053e-02 -5.754608e-02 8.718888e-02 -1.589291e-01 -4.959082e-02 -1.462676e-01 2.216121e-01 > Core Dipole moment: -4.661882e-02 -8.619443e-03 -3.907831e-02 6.143878e-02 -1.184932e-01 -2.190844e-02 -9.932718e-02 1.561618e-01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.707030e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.667600e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.070266e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.663586e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.915640e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.911777e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.975585e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.209450e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -7.980970e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.546687e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 > > Davidson iter=10 > > Davidson iter=11 > Dimension of the expansion vectors reaches to the dimension of the CIS-matrix. > Hence, we go to the Direct-CIS. > ====== DONE: Davidson-CIS ===== < Davidson for PM3/PDDG-CIS met convergence criterion(^^b > ====== START: Direct-CIS ===== < ====== DONE: Davidson-CIS ===== > ====== DONE: Direct-CIS ===== < Excitation energies: 1 2.777865e-01 7.559017e+00 -6.164769e-01 (6 -> 9) < Excitation energies: 2 2.792249e-01 7.598156e+00 8.903907e-01 (6 -> 7) < Excitation energies: 3 2.825126e-01 7.687622e+00 8.884748e-01 (5 -> 7) < Excitation energies: 4 2.906636e-01 7.909423e+00 8.425806e-01 (6 -> 8) > Excitation energies: 1 -5.252355e-02 -1.429250e+00 7.698387e-03 (6 -> 7) > Excitation energies: 2 -3.467460e-02 -9.435514e-01 1.977389e-02 (6 -> 7) > Excitation energies: 3 -1.921247e-02 -5.228022e-01 2.379499e-02 (6 -> 8) > Excitation energies: 4 2.561978e-02 6.971553e-01 9.784488e-01 (6 -> 7) < Total dipole moment: 0 -2.919233e-02 -3.833149e-02 -3.166028e-02 5.765300e-02 -7.419951e-02 -9.742894e-02 -8.047242e-02 1.465393e-01 < Total dipole moment: 1 -2.447982e-02 -2.309823e-02 1.577630e-02 3.717097e-02 -6.222150e-02 -5.870985e-02 4.009937e-02 9.447920e-02 < Total dipole moment: 2 -2.229723e-02 -3.715310e-02 -1.572089e-02 4.609409e-02 -5.667391e-02 -9.443378e-02 -3.995852e-02 1.171595e-01 < Total dipole moment: 3 -1.048478e-01 -4.942901e-02 -4.976822e-02 1.261474e-01 -2.664967e-01 -1.256360e-01 -1.264982e-01 3.206349e-01 < Total dipole moment: 4 9.040621e-02 -7.039291e-02 -9.218878e-02 1.470619e-01 2.297897e-01 -1.789210e-01 -2.343206e-01 3.737943e-01 > Total dipole moment: 0 6.766195e+00 -1.320928e-01 -4.104997e-02 6.767609e+00 1.719796e+01 -3.357464e-01 -1.043386e-01 1.720155e+01 > Total dipole moment: 1 6.766265e+00 -1.320932e-01 -4.104931e-02 6.767679e+00 1.719813e+01 -3.357475e-01 -1.043370e-01 1.720173e+01 > Total dipole moment: 2 6.766674e+00 -1.320960e-01 -4.104574e-02 6.768088e+00 1.719917e+01 -3.357546e-01 -1.043279e-01 1.720277e+01 > Total dipole moment: 3 6.766905e+00 -1.321081e-01 -4.105331e-02 6.768319e+00 1.719976e+01 -3.357855e-01 -1.043471e-01 1.720335e+01 > Total dipole moment: 4 7.894834e+00 -1.390138e-01 -3.044360e-02 7.896116e+00 2.006667e+01 -3.533380e-01 -7.737994e-02 2.006993e+01 < Electronic dipole moment: 0 3.333518e-02 -1.882096e-02 2.588580e-02 4.621187e-02 8.472959e-02 -4.783812e-02 6.579515e-02 1.174589e-01 < Electronic dipole moment: 1 3.804769e-02 -3.587700e-03 7.332238e-02 8.268416e-02 9.670761e-02 -9.119024e-03 1.863669e-01 2.101622e-01 < Electronic dipole moment: 2 4.023028e-02 -1.764257e-02 4.182519e-02 6.065544e-02 1.022552e-01 -4.484296e-02 1.063090e-01 1.541708e-01 < Electronic dipole moment: 3 -4.232034e-02 -2.991849e-02 7.777856e-03 5.240823e-02 -1.075676e-01 -7.604523e-02 1.976934e-02 1.332085e-01 < Electronic dipole moment: 4 1.529337e-01 -5.088238e-02 -3.464270e-02 1.648571e-01 3.887188e-01 -1.293301e-01 -8.805299e-02 4.190250e-01 > Electronic dipole moment: 0 6.812814e+00 -1.234733e-01 -1.971660e-03 6.813933e+00 1.731645e+01 -3.138379e-01 -5.011462e-03 1.731929e+01 > Electronic dipole moment: 1 6.812884e+00 -1.234737e-01 -1.971004e-03 6.814003e+00 1.731663e+01 -3.138390e-01 -5.009792e-03 1.731947e+01 > Electronic dipole moment: 2 6.813293e+00 -1.234765e-01 -1.967432e-03 6.814412e+00 1.731767e+01 -3.138461e-01 -5.000714e-03 1.732051e+01 > Electronic dipole moment: 3 6.813524e+00 -1.234887e-01 -1.975001e-03 6.814643e+00 1.731825e+01 -3.138770e-01 -5.019953e-03 1.732110e+01 > Electronic dipole moment: 4 7.941452e+00 -1.303944e-01 8.634707e-03 7.942528e+00 2.018516e+01 -3.314296e-01 2.194724e-02 2.018790e+01 < Transition dipole moment: 0 -> 1 -1.730946e-01 -2.568549e-01 -2.758185e-01 4.147433e-01 -4.399628e-01 -6.528601e-01 -7.010607e-01 1.054173e+00 < Transition dipole moment: 0 -> 2 9.233002e-04 -1.415446e-01 -1.268441e+00 1.276315e+00 2.346795e-03 -3.597705e-01 -3.224057e+00 3.244069e+00 < Transition dipole moment: 0 -> 3 8.253589e-02 1.278429e+00 -2.114541e-01 1.298425e+00 2.097854e-01 3.249444e+00 -5.374628e-01 3.300267e+00 < Transition dipole moment: 0 -> 4 1.122289e-03 -1.093359e-01 -1.462527e-01 1.826074e-01 2.852575e-03 -2.779042e-01 -3.717374e-01 4.641418e-01 > Transition dipole moment: 0 -> 1 -8.541600e-03 7.638423e-05 -7.366301e-05 8.542259e-03 -2.171059e-02 1.941494e-04 -1.872327e-04 2.171226e-02 > Transition dipole moment: 0 -> 2 -2.188458e-02 1.524671e-05 -7.264466e-04 2.189663e-02 -5.562505e-02 3.875328e-05 -1.846443e-03 5.565570e-02 > Transition dipole moment: 0 -> 3 -6.613418e-03 -5.485170e-04 -3.415099e-03 7.463315e-03 -1.680964e-02 -1.394191e-03 -8.680316e-03 1.896986e-02 > Transition dipole moment: 0 -> 4 -1.085762e+00 1.018631e-02 -1.191672e-02 1.085875e+00 -2.759732e+00 2.589102e-02 -3.028928e-02 2.760020e+00 < Energy of MO: 0 occ -1.296123e+00 -3.526958e+01 < Energy of MO: 1 occ -8.481351e-01 -2.307912e+01 < Energy of MO: 2 occ -5.675668e-01 -1.544440e+01 < Energy of MO: 3 occ -5.620088e-01 -1.529316e+01 < Energy of MO: 4 occ -5.007309e-01 -1.362569e+01 < Energy of MO: 5 occ -4.374538e-01 -1.190382e+01 < Energy of MO: 6 occ -4.308117e-01 -1.172308e+01 < Energy of MO: 7 unocc 1.406779e-01 3.828071e+00 < Energy of MO: 8 unocc 1.507372e-01 4.101802e+00 < Energy of MO: 9 unocc 1.605369e-01 4.368465e+00 < Energy of MO: 10 unocc 1.654864e-01 4.503151e+00 < Energy of MO: 11 unocc 1.799541e-01 4.896840e+00 < Energy of MO: 12 unocc 1.897700e-01 5.163945e+00 < Energy of MO: 13 unocc 1.964071e-01 5.344552e+00 > Energy of MO: 0 occ -3.514630e+00 -9.563871e+01 > Energy of MO: 1 occ -3.066599e+00 -8.344708e+01 > Energy of MO: 2 occ -2.765583e+00 -7.525594e+01 > Energy of MO: 3 occ -2.764478e+00 -7.522587e+01 > Energy of MO: 4 occ -2.670149e+00 -7.265902e+01 > Energy of MO: 5 occ -2.604736e+00 -7.087905e+01 > Energy of MO: 6 occ -2.545877e+00 -6.927740e+01 > Energy of MO: 7 unocc -2.482511e+00 -6.755311e+01 > Energy of MO: 8 unocc -2.446441e+00 -6.657159e+01 > Energy of MO: 9 unocc -2.446337e+00 -6.656874e+01 > Energy of MO: 10 unocc -2.393636e+00 -6.513467e+01 > Energy of MO: 11 unocc -2.044195e+00 -5.562582e+01 > Energy of MO: 12 unocc -1.975422e+00 -5.375439e+01 > Energy of MO: 13 unocc -1.955954e+00 -5.322465e+01 < Electronic energy(SCF): -1.229884e+01 -3.346710e+02 > Electronic energy(SCF): 3.779855e+00 1.028559e+02 < Core repulsion energy: 2.184416e+01 5.944145e+02 > Core repulsion energy: 2.183525e+01 5.941723e+02 < Total Dipole moment(SCF): 5.489089e-03 -1.377223e-02 -1.816963e-02 2.345080e-02 1.395188e-02 -3.500553e-02 -4.618261e-02 5.960600e-02 > Total Dipole moment(SCF): 6.822909e+00 -1.650119e-01 -2.397351e-02 6.824946e+00 1.734211e+01 -4.194185e-01 -6.093461e-02 1.734729e+01 < Electronic Dipole moment(SCF): 5.525566e-03 -6.147964e-03 -1.298803e-02 1.539540e-02 1.404459e-02 -1.562657e-02 -3.301229e-02 3.913121e-02 > Electronic Dipole moment(SCF): 6.826361e+00 -1.560322e-01 -1.770527e-02 6.828167e+00 1.735088e+01 -3.965944e-01 -4.500231e-02 1.735547e+01 < Core Dipole moment: -3.647665e-05 -7.624266e-03 -5.181602e-03 9.218447e-03 -9.271441e-05 -1.937896e-02 -1.317032e-02 2.343096e-02 > Core Dipole moment: -3.452343e-03 -8.979713e-03 -6.268245e-03 1.148237e-02 -8.774983e-03 -2.282416e-02 -1.593229e-02 2.918528e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.684651e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.689056e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.283178e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.726774e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.839961e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.868400e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.763985e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.254781e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -7.939445e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.549925e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 > > Davidson iter=11 > Dimension of the expansion vectors reaches to the dimension of the CIS-matrix. > Hence, we go to the Direct-CIS. > ====== DONE: Davidson-CIS ===== < Davidson for PM3/PDDG-CIS met convergence criterion(^^b > ====== START: Direct-CIS ===== < ====== DONE: Davidson-CIS ===== > ====== DONE: Direct-CIS ===== < Excitation energies: 1 2.779770e-01 7.564199e+00 6.419120e-01 (6 -> 9) < Excitation energies: 2 2.786179e-01 7.581641e+00 8.820037e-01 (6 -> 7) < Excitation energies: 3 2.832583e-01 7.707912e+00 8.987327e-01 (5 -> 7) < Excitation energies: 4 2.893216e-01 7.872906e+00 8.724954e-01 (6 -> 8) > Excitation energies: 1 -5.251883e-02 -1.429122e+00 6.008538e-04 (6 -> 7) > Excitation energies: 2 -3.273039e-02 -8.906462e-01 2.340930e-02 (6 -> 7) > Excitation energies: 3 -2.073079e-02 -5.641180e-01 1.492455e-02 (6 -> 8) > Excitation energies: 4 2.562642e-02 6.973360e-01 9.782117e-01 (6 -> 7) < Total dipole moment: 0 5.489089e-03 -1.377223e-02 -1.816963e-02 2.345080e-02 1.395188e-02 -3.500553e-02 -4.618261e-02 5.960600e-02 < Total dipole moment: 1 1.048142e-02 -9.546889e-03 4.996429e-04 1.418636e-02 2.664112e-02 -2.426578e-02 1.269966e-03 3.605815e-02 < Total dipole moment: 2 3.051494e-02 -1.511332e-02 -1.563678e-02 3.747109e-02 7.756125e-02 -3.841422e-02 -3.974475e-02 9.524203e-02 < Total dipole moment: 3 -2.207850e-02 -1.219180e-02 -2.703694e-02 3.697426e-02 -5.611796e-02 -3.098847e-02 -6.872105e-02 9.397922e-02 < Total dipole moment: 4 1.985625e-02 -2.307950e-02 -4.270187e-02 5.244410e-02 5.046956e-02 -5.866226e-02 -1.085374e-01 1.332996e-01 > Total dipole moment: 0 6.822909e+00 -1.650119e-01 -2.397351e-02 6.824946e+00 1.734211e+01 -4.194185e-01 -6.093461e-02 1.734729e+01 > Total dipole moment: 1 6.822909e+00 -1.650119e-01 -2.397351e-02 6.824946e+00 1.734211e+01 -4.194185e-01 -6.093461e-02 1.734729e+01 > Total dipole moment: 2 6.823587e+00 -1.650240e-01 -2.397304e-02 6.825624e+00 1.734383e+01 -4.194492e-01 -6.093339e-02 1.734901e+01 > Total dipole moment: 3 6.823553e+00 -1.650250e-01 -2.397646e-02 6.825590e+00 1.734374e+01 -4.194517e-01 -6.094209e-02 1.734892e+01 > Total dipole moment: 4 7.947564e+00 -1.849586e-01 -2.290962e-02 7.949749e+00 2.020070e+01 -4.701181e-01 -5.823045e-02 2.020625e+01 < Electronic dipole moment: 0 5.525566e-03 -6.147964e-03 -1.298803e-02 1.539540e-02 1.404459e-02 -1.562657e-02 -3.301229e-02 3.913121e-02 < Electronic dipole moment: 1 1.051790e-02 -1.922623e-03 5.681245e-03 1.210781e-02 2.673383e-02 -4.886822e-03 1.444029e-02 3.077500e-02 < Electronic dipole moment: 2 3.055141e-02 -7.489049e-03 -1.045518e-02 3.314793e-02 7.765396e-02 -1.903527e-02 -2.657442e-02 8.425366e-02 < Electronic dipole moment: 3 -2.204202e-02 -4.567533e-03 -2.185533e-02 3.137465e-02 -5.602525e-02 -1.160951e-02 -5.555073e-02 7.974643e-02 < Electronic dipole moment: 4 1.989272e-02 -1.545524e-02 -3.752027e-02 4.519243e-02 5.056227e-02 -3.928330e-02 -9.536703e-02 1.148677e-01 > Electronic dipole moment: 0 6.826361e+00 -1.560322e-01 -1.770527e-02 6.828167e+00 1.735088e+01 -3.965944e-01 -4.500231e-02 1.735547e+01 > Electronic dipole moment: 1 6.826361e+00 -1.560322e-01 -1.770527e-02 6.828167e+00 1.735088e+01 -3.965944e-01 -4.500231e-02 1.735547e+01 > Electronic dipole moment: 2 6.827039e+00 -1.560442e-01 -1.770479e-02 6.828845e+00 1.735261e+01 -3.966250e-01 -4.500110e-02 1.735720e+01 > Electronic dipole moment: 3 6.827005e+00 -1.560452e-01 -1.770821e-02 6.828811e+00 1.735252e+01 -3.966275e-01 -4.500980e-02 1.735711e+01 > Electronic dipole moment: 4 7.951016e+00 -1.759789e-01 -1.664137e-02 7.952981e+00 2.020947e+01 -4.472939e-01 -4.229815e-02 2.021447e+01 < Transition dipole moment: 0 -> 1 -1.723508e-01 -2.820369e-01 -3.623511e-01 4.904568e-01 -4.380721e-01 -7.168664e-01 -9.210047e-01 1.246617e+00 < Transition dipole moment: 0 -> 2 1.335578e-02 8.341189e-02 1.259226e+00 1.262056e+00 3.394702e-02 2.120119e-01 3.200634e+00 3.207828e+00 < Transition dipole moment: 0 -> 3 1.521686e-01 1.280612e+00 -1.607352e-01 1.299600e+00 3.867740e-01 3.254993e+00 -4.085481e-01 3.303254e+00 < Transition dipole moment: 0 -> 4 -1.850367e-03 1.975637e-02 3.444704e-02 3.975345e-02 -4.703164e-03 5.021571e-02 8.755566e-02 1.010432e-01 > Transition dipole moment: 0 -> 1 -6.666213e-04 1.666259e-05 2.316687e-06 6.668335e-04 -1.694383e-03 4.235209e-05 5.888432e-06 1.694922e-03 > Transition dipole moment: 0 -> 2 -2.557487e-02 -1.489076e-04 -1.758343e-04 2.557590e-02 -6.500484e-02 -3.784855e-04 -4.469264e-04 6.500748e-02 > Transition dipole moment: 0 -> 3 -1.181602e-02 -1.117850e-03 -2.556316e-03 1.214095e-02 -3.003333e-02 -2.841291e-03 -6.497508e-03 3.085922e-02 > Transition dipole moment: 0 -> 4 -1.086564e+00 2.942344e-02 -5.258468e-04 1.086963e+00 -2.761772e+00 7.478694e-02 -1.336569e-03 2.762784e+00 < Beads harmonic 1.660746e-04 4.519156e-03 > Beads harmonic 7.015976e-05 1.909160e-03 < (inc. core rep.) -3.606212e+01 -9.813081e+02 < Total -3.606196e+01 -9.813036e+02 > (inc. core rep.) 1.120810e+01 3.049903e+02 > Total 1.120817e+01 3.049922e+02 < Energy of MO: 0 occ -1.295233e+00 -3.524536e+01 < Energy of MO: 1 occ -8.485499e-01 -2.309040e+01 < Energy of MO: 2 occ -5.676484e-01 -1.544662e+01 < Energy of MO: 3 occ -5.617226e-01 -1.528537e+01 < Energy of MO: 4 occ -4.992251e-01 -1.358472e+01 < Energy of MO: 5 occ -4.385521e-01 -1.193371e+01 < Energy of MO: 6 occ -4.311143e-01 -1.173131e+01 < Energy of MO: 7 unocc 1.404760e-01 3.822576e+00 < Energy of MO: 8 unocc 1.504913e-01 4.095111e+00 < Energy of MO: 9 unocc 1.605888e-01 4.369879e+00 < Energy of MO: 10 unocc 1.661605e-01 4.521494e+00 < Energy of MO: 11 unocc 1.793238e-01 4.879688e+00 < Energy of MO: 12 unocc 1.897417e-01 5.163177e+00 < Energy of MO: 13 unocc 1.966610e-01 5.351460e+00 > Energy of MO: 0 occ -3.519705e+00 -9.577681e+01 > Energy of MO: 1 occ -3.069494e+00 -8.352585e+01 > Energy of MO: 2 occ -2.770463e+00 -7.538873e+01 > Energy of MO: 3 occ -2.768854e+00 -7.534497e+01 > Energy of MO: 4 occ -2.673778e+00 -7.275778e+01 > Energy of MO: 5 occ -2.608587e+00 -7.098384e+01 > Energy of MO: 6 occ -2.549755e+00 -6.938293e+01 > Energy of MO: 7 unocc -2.486165e+00 -6.765254e+01 > Energy of MO: 8 unocc -2.451575e+00 -6.671129e+01 > Energy of MO: 9 unocc -2.449596e+00 -6.665742e+01 > Energy of MO: 10 unocc -2.397422e+00 -6.523770e+01 > Energy of MO: 11 unocc -2.048111e+00 -5.573237e+01 > Energy of MO: 12 unocc -1.979404e+00 -5.386276e+01 > Energy of MO: 13 unocc -1.958384e+00 -5.329076e+01 < Electronic energy(SCF): -1.229847e+01 -3.346610e+02 > Electronic energy(SCF): 3.813655e+00 1.037757e+02 < Core repulsion energy: 2.183449e+01 5.941516e+02 > Core repulsion energy: 2.184549e+01 5.944507e+02 < Total Dipole moment(SCF): -4.145596e-02 -3.785323e-02 -9.692350e-03 5.696846e-02 -1.053706e-01 -9.621333e-02 -2.463550e-02 1.447994e-01 > Total Dipole moment(SCF): 6.771660e+00 -1.778842e-01 -2.305962e-02 6.774035e+00 1.721185e+01 -4.521367e-01 -5.861171e-02 1.721788e+01 < Electronic Dipole moment(SCF): -1.099656e-02 -8.958007e-03 2.297317e-03 1.436830e-02 -2.795048e-02 -2.276899e-02 5.839199e-03 3.652057e-02 > Electronic Dipole moment(SCF): 6.809794e+00 -1.616969e-01 -1.285545e-02 6.811725e+00 1.730877e+01 -4.109926e-01 -3.267530e-02 1.731368e+01 < Core Dipole moment: -3.045939e-02 -2.889522e-02 -1.198967e-02 4.366304e-02 -7.742007e-02 -7.344434e-02 -3.047470e-02 1.109804e-01 > Core Dipole moment: -3.813427e-02 -1.618736e-02 -1.020417e-02 4.266589e-02 -9.692766e-02 -4.114418e-02 -2.593641e-02 1.084459e-01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.699669e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.688065e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.322765e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.632771e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.880743e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.909334e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.796469e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.335261e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -7.823894e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.549417e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 > > Davidson iter=11 > Dimension of the expansion vectors reaches to the dimension of the CIS-matrix. > Hence, we go to the Direct-CIS. > ====== DONE: Davidson-CIS ===== < Davidson for PM3/PDDG-CIS met convergence criterion(^^b > ====== START: Direct-CIS ===== < ====== DONE: Davidson-CIS ===== > ====== DONE: Direct-CIS ===== < Excitation energies: 1 2.784036e-01 7.575809e+00 -6.049866e-01 (6 -> 9) < Excitation energies: 2 2.786847e-01 7.583458e+00 7.956469e-01 (6 -> 7) < Excitation energies: 3 2.840524e-01 7.729521e+00 8.977067e-01 (5 -> 7) < Excitation energies: 4 2.894145e-01 7.875432e+00 8.658260e-01 (6 -> 8) > Excitation energies: 1 -5.252158e-02 -1.429196e+00 3.383196e-04 (6 -> 7) > Excitation energies: 2 -3.401550e-02 -9.256162e-01 3.427735e-02 (6 -> 7) > Excitation energies: 3 -1.959190e-02 -5.331269e-01 2.979985e-02 (6 -> 8) > Excitation energies: 4 2.616451e-02 7.119783e-01 9.778168e-01 (6 -> 7) < Total dipole moment: 0 -4.145596e-02 -3.785323e-02 -9.692350e-03 5.696846e-02 -1.053706e-01 -9.621333e-02 -2.463550e-02 1.447994e-01 < Total dipole moment: 1 -3.906443e-02 -2.772517e-02 1.056793e-02 4.905503e-02 -9.929190e-02 -7.047037e-02 2.686100e-02 1.246855e-01 < Total dipole moment: 2 -2.872488e-02 -3.032607e-02 -3.181036e-03 4.189163e-02 -7.301138e-02 -7.708120e-02 -8.085389e-03 1.064779e-01 < Total dipole moment: 3 -1.185132e-01 -4.324677e-02 -1.901500e-02 1.275823e-01 -3.012306e-01 -1.099224e-01 -4.833132e-02 3.242819e-01 < Total dipole moment: 4 3.884296e-02 -7.283846e-02 -2.986063e-02 8.778311e-02 9.872898e-02 -1.851369e-01 -7.589816e-02 2.231225e-01 > Total dipole moment: 0 6.771660e+00 -1.778842e-01 -2.305962e-02 6.774035e+00 1.721185e+01 -4.521367e-01 -5.861171e-02 1.721788e+01 > Total dipole moment: 1 6.771660e+00 -1.778842e-01 -2.305962e-02 6.774035e+00 1.721185e+01 -4.521367e-01 -5.861171e-02 1.721788e+01 > Total dipole moment: 2 6.773023e+00 -1.779035e-01 -2.305752e-02 6.775398e+00 1.721531e+01 -4.521856e-01 -5.860638e-02 1.722135e+01 > Total dipole moment: 3 6.772880e+00 -1.779172e-01 -2.307069e-02 6.775256e+00 1.721495e+01 -4.522206e-01 -5.863987e-02 1.722099e+01 > Total dipole moment: 4 7.879320e+00 -1.935074e-01 -2.134842e-02 7.881725e+00 2.002724e+01 -4.918467e-01 -5.426228e-02 2.003335e+01 < Electronic dipole moment: 0 -1.099656e-02 -8.958007e-03 2.297317e-03 1.436830e-02 -2.795048e-02 -2.276899e-02 5.839199e-03 3.652057e-02 < Electronic dipole moment: 1 -8.605039e-03 1.170051e-03 2.255760e-02 2.417149e-02 -2.187183e-02 2.973974e-03 5.733570e-02 6.143781e-02 < Electronic dipole moment: 2 1.734512e-03 -1.430848e-03 8.808631e-03 9.091085e-03 4.408690e-03 -3.636853e-03 2.238931e-02 2.310724e-02 < Electronic dipole moment: 3 -8.805383e-02 -1.435155e-02 -7.025333e-03 8.949190e-02 -2.238106e-01 -3.647801e-02 -1.785662e-02 2.274658e-01 < Electronic dipole moment: 4 6.930236e-02 -4.394324e-02 -1.787096e-02 8.398331e-02 1.761491e-01 -1.116926e-01 -4.542346e-02 2.134643e-01 > Electronic dipole moment: 0 6.809794e+00 -1.616969e-01 -1.285545e-02 6.811725e+00 1.730877e+01 -4.109926e-01 -3.267530e-02 1.731368e+01 > Electronic dipole moment: 1 6.809794e+00 -1.616969e-01 -1.285545e-02 6.811726e+00 1.730877e+01 -4.109926e-01 -3.267530e-02 1.731368e+01 > Electronic dipole moment: 2 6.811157e+00 -1.617161e-01 -1.285335e-02 6.813089e+00 1.731224e+01 -4.110414e-01 -3.266997e-02 1.731715e+01 > Electronic dipole moment: 3 6.811014e+00 -1.617299e-01 -1.286653e-02 6.812946e+00 1.731187e+01 -4.110764e-01 -3.270346e-02 1.731679e+01 > Electronic dipole moment: 4 7.917454e+00 -1.773200e-01 -1.114425e-02 7.919447e+00 2.012417e+01 -4.507025e-01 -2.832587e-02 2.012923e+01 < Transition dipole moment: 0 -> 1 1.592804e-01 3.051511e-01 6.744291e-01 7.571935e-01 4.048506e-01 7.756168e-01 1.714228e+00 1.924594e+00 < Transition dipole moment: 0 -> 2 1.949267e-02 7.313010e-02 1.097596e+00 1.100202e+00 4.954544e-02 1.858782e-01 2.789811e+00 2.796436e+00 < Transition dipole moment: 0 -> 3 1.730053e-01 1.275410e+00 -2.317809e-01 1.307794e+00 4.397357e-01 3.241770e+00 -5.891284e-01 3.324081e+00 < Transition dipole moment: 0 -> 4 9.384489e-03 3.209791e-02 1.259394e-01 1.303038e-01 2.385300e-02 8.158477e-02 3.201060e-01 3.311992e-01 > Transition dipole moment: 0 -> 1 -3.787308e-04 6.597048e-06 8.593243e-07 3.787892e-04 -9.626379e-04 1.676803e-05 2.184185e-06 9.627864e-04 > Transition dipole moment: 0 -> 2 -3.833087e-02 6.369086e-04 -8.201556e-05 3.833625e-02 -9.742738e-02 1.618861e-03 -2.084628e-04 9.744105e-02 > Transition dipole moment: 0 -> 3 -1.318632e-02 6.077455e-05 -4.200331e-03 1.383928e-02 -3.351630e-02 1.544735e-04 -1.067618e-02 3.517594e-02 > Transition dipole moment: 0 -> 4 -1.095044e+00 1.949477e-02 -2.261202e-03 1.095220e+00 -2.783325e+00 4.955076e-02 -5.747404e-03 2.783772e+00 < Energy of MO: 0 occ -1.297333e+00 -3.530250e+01 < Energy of MO: 1 occ -8.478286e-01 -2.307077e+01 < Energy of MO: 2 occ -5.670927e-01 -1.543150e+01 < Energy of MO: 3 occ -5.634427e-01 -1.533218e+01 < Energy of MO: 4 occ -5.009822e-01 -1.363253e+01 < Energy of MO: 5 occ -4.362440e-01 -1.187090e+01 < Energy of MO: 6 occ -4.318313e-01 -1.175082e+01 < Energy of MO: 7 unocc 1.407368e-01 3.829674e+00 < Energy of MO: 8 unocc 1.507079e-01 4.101003e+00 < Energy of MO: 9 unocc 1.615024e-01 4.394739e+00 < Energy of MO: 10 unocc 1.651277e-01 4.493389e+00 < Energy of MO: 11 unocc 1.794511e-01 4.883151e+00 < Energy of MO: 12 unocc 1.913585e-01 5.207171e+00 < Energy of MO: 13 unocc 1.954307e-01 5.317983e+00 > Energy of MO: 0 occ -3.515763e+00 -9.566956e+01 > Energy of MO: 1 occ -3.064464e+00 -8.338898e+01 > Energy of MO: 2 occ -2.767085e+00 -7.529681e+01 > Energy of MO: 3 occ -2.763311e+00 -7.519413e+01 > Energy of MO: 4 occ -2.668868e+00 -7.262417e+01 > Energy of MO: 5 occ -2.603170e+00 -7.083642e+01 > Energy of MO: 6 occ -2.546481e+00 -6.929382e+01 > Energy of MO: 7 unocc -2.482193e+00 -6.754445e+01 > Energy of MO: 8 unocc -2.447922e+00 -6.661189e+01 > Energy of MO: 9 unocc -2.444622e+00 -6.652208e+01 > Energy of MO: 10 unocc -2.392320e+00 -6.509887e+01 > Energy of MO: 11 unocc -2.040481e+00 -5.552477e+01 > Energy of MO: 12 unocc -1.970921e+00 -5.363193e+01 > Energy of MO: 13 unocc -1.955571e+00 -5.321421e+01 < Electronic energy(SCF): -1.229899e+01 -3.346752e+02 > Electronic energy(SCF): 3.764739e+00 1.024446e+02 < Core repulsion energy: 2.185811e+01 5.947942e+02 > Core repulsion energy: 2.185223e+01 5.946341e+02 < Total Dipole moment(SCF): -2.918059e-02 -3.832191e-02 -3.165191e-02 5.763609e-02 -7.416968e-02 -9.740460e-02 -8.045115e-02 1.464964e-01 > Total Dipole moment(SCF): 6.768342e+00 -1.321544e-01 -4.102294e-02 6.769756e+00 1.720341e+01 -3.359031e-01 -1.042699e-01 1.720701e+01 < Electronic Dipole moment(SCF): 3.334086e-02 -1.881673e-02 2.589089e-02 4.621710e-02 8.474402e-02 -4.782736e-02 6.580808e-02 1.174722e-01 > Electronic Dipole moment(SCF): 6.815154e+00 -1.235195e-01 -1.943283e-03 6.816274e+00 1.732240e+01 -3.139552e-01 -4.939333e-03 1.732524e+01 < Core Dipole moment: -6.252145e-02 -1.950519e-02 -5.754280e-02 8.718117e-02 -1.589137e-01 -4.957725e-02 -1.462592e-01 2.215925e-01 > Core Dipole moment: -4.681263e-02 -8.634961e-03 -3.907966e-02 6.158899e-02 -1.189859e-01 -2.194789e-02 -9.933060e-02 1.565436e-01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.707015e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.667588e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.070240e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.663523e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.915609e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.911729e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.975537e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.209396e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -7.991996e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.547056e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 > > Davidson iter=10 > > Davidson iter=11 > Dimension of the expansion vectors reaches to the dimension of the CIS-matrix. > Hence, we go to the Direct-CIS. > ====== DONE: Davidson-CIS ===== < Davidson for PM3/PDDG-CIS met convergence criterion(^^b > ====== START: Direct-CIS ===== < ====== DONE: Davidson-CIS ===== > ====== DONE: Direct-CIS ===== < Excitation energies: 1 2.777858e-01 7.558996e+00 -6.164759e-01 (6 -> 9) < Excitation energies: 2 2.792241e-01 7.598134e+00 8.903656e-01 (6 -> 7) < Excitation energies: 3 2.825116e-01 7.687593e+00 8.884821e-01 (5 -> 7) < Excitation energies: 4 2.906630e-01 7.909406e+00 8.425856e-01 (6 -> 8) > Excitation energies: 1 -5.250506e-02 -1.428747e+00 7.701431e-03 (6 -> 7) > Excitation energies: 2 -3.459985e-02 -9.415173e-01 1.985201e-02 (6 -> 7) > Excitation energies: 3 -1.925824e-02 -5.240477e-01 2.402118e-02 (6 -> 8) > Excitation energies: 4 2.558323e-02 6.961606e-01 9.784715e-01 (6 -> 7) < Total dipole moment: 0 -2.918059e-02 -3.832191e-02 -3.165191e-02 5.763609e-02 -7.416968e-02 -9.740460e-02 -8.045115e-02 1.464964e-01 < Total dipole moment: 1 -2.446785e-02 -2.308841e-02 1.578414e-02 3.716032e-02 -6.219108e-02 -5.868489e-02 4.011930e-02 9.445213e-02 < Total dipole moment: 2 -2.227446e-02 -3.714011e-02 -1.571437e-02 4.607038e-02 -5.661604e-02 -9.440075e-02 -3.994195e-02 1.170993e-01 < Total dipole moment: 3 -1.048292e-01 -4.941835e-02 -4.975760e-02 1.261235e-01 -2.664492e-01 -1.256089e-01 -1.264712e-01 3.205741e-01 < Total dipole moment: 4 9.040691e-02 -7.038224e-02 -9.217562e-02 1.470490e-01 2.297915e-01 -1.788938e-01 -2.342871e-01 3.737614e-01 > Total dipole moment: 0 6.768342e+00 -1.321544e-01 -4.102294e-02 6.769756e+00 1.720341e+01 -3.359031e-01 -1.042699e-01 1.720701e+01 > Total dipole moment: 1 6.768412e+00 -1.321549e-01 -4.102228e-02 6.769826e+00 1.720359e+01 -3.359042e-01 -1.042683e-01 1.720718e+01 > Total dipole moment: 2 6.768825e+00 -1.321577e-01 -4.101867e-02 6.770239e+00 1.720464e+01 -3.359114e-01 -1.042591e-01 1.720823e+01 > Total dipole moment: 3 6.769064e+00 -1.321701e-01 -4.102634e-02 6.770479e+00 1.720525e+01 -3.359430e-01 -1.042786e-01 1.720884e+01 > Total dipole moment: 4 7.898016e+00 -1.391079e-01 -3.040067e-02 7.899300e+00 2.007476e+01 -3.535770e-01 -7.727080e-02 2.007802e+01 < Electronic dipole moment: 0 3.334086e-02 -1.881673e-02 2.589089e-02 4.621710e-02 8.474402e-02 -4.782736e-02 6.580808e-02 1.174722e-01 < Electronic dipole moment: 1 3.805360e-02 -3.583221e-03 7.332694e-02 8.269073e-02 9.672261e-02 -9.107640e-03 1.863785e-01 2.101789e-01 < Electronic dipole moment: 2 4.024699e-02 -1.763492e-02 4.182843e-02 6.066653e-02 1.022977e-01 -4.482351e-02 1.063173e-01 1.541990e-01 < Electronic dipole moment: 3 -4.230771e-02 -2.991317e-02 7.785199e-03 5.239608e-02 -1.075355e-01 -7.603170e-02 1.978801e-02 1.331776e-01 < Electronic dipole moment: 4 1.529284e-01 -5.087706e-02 -3.463282e-02 1.648484e-01 3.887052e-01 -1.293166e-01 -8.802787e-02 4.190029e-01 > Electronic dipole moment: 0 6.815154e+00 -1.235195e-01 -1.943283e-03 6.816274e+00 1.732240e+01 -3.139552e-01 -4.939333e-03 1.732524e+01 > Electronic dipole moment: 1 6.815224e+00 -1.235199e-01 -1.942624e-03 6.816344e+00 1.732258e+01 -3.139563e-01 -4.937660e-03 1.732542e+01 > Electronic dipole moment: 2 6.815637e+00 -1.235227e-01 -1.939014e-03 6.816757e+00 1.732363e+01 -3.139635e-01 -4.928482e-03 1.732647e+01 > Electronic dipole moment: 3 6.815877e+00 -1.235351e-01 -1.946683e-03 6.816997e+00 1.732423e+01 -3.139951e-01 -4.947976e-03 1.732708e+01 > Electronic dipole moment: 4 7.944829e+00 -1.304729e-01 8.678992e-03 7.945905e+00 2.019374e+01 -3.316291e-01 2.205980e-02 2.019648e+01 < Transition dipole moment: 0 -> 1 -1.731313e-01 -2.568473e-01 -2.759653e-01 4.148515e-01 -4.400559e-01 -6.528408e-01 -7.014339e-01 1.054448e+00 < Transition dipole moment: 0 -> 2 9.507768e-04 -1.415992e-01 -1.268401e+00 1.276281e+00 2.416634e-03 -3.599093e-01 -3.223955e+00 3.243983e+00 < Transition dipole moment: 0 -> 3 8.251437e-02 1.278434e+00 -2.115248e-01 1.298440e+00 2.097306e-01 3.249456e+00 -5.376426e-01 3.300305e+00 < Transition dipole moment: 0 -> 4 1.118843e-03 -1.093312e-01 -1.462370e-01 1.825920e-01 2.843815e-03 -2.778922e-01 -3.716975e-01 4.641026e-01 > Transition dipole moment: 0 -> 1 -8.540330e-03 7.646370e-05 -7.362924e-05 8.540990e-03 -2.170736e-02 1.943514e-04 -1.871469e-04 2.170904e-02 > Transition dipole moment: 0 -> 2 -2.195923e-02 1.616149e-05 -7.266068e-04 2.197125e-02 -5.581481e-02 4.107843e-05 -1.846851e-03 5.584537e-02 > Transition dipole moment: 0 -> 3 -6.622376e-03 -5.521940e-04 -3.442063e-03 7.483888e-03 -1.683240e-02 -1.403537e-03 -8.748854e-03 1.902215e-02 > Transition dipole moment: 0 -> 4 -1.085196e+00 1.018974e-02 -1.190960e-02 1.085309e+00 -2.758294e+00 2.589974e-02 -3.027120e-02 2.758581e+00 < Energy of MO: 0 occ -1.296121e+00 -3.526954e+01 < Energy of MO: 1 occ -8.481346e-01 -2.307910e+01 < Energy of MO: 2 occ -5.675656e-01 -1.544437e+01 < Energy of MO: 3 occ -5.620083e-01 -1.529315e+01 < Energy of MO: 4 occ -5.007327e-01 -1.362574e+01 < Energy of MO: 5 occ -4.374523e-01 -1.190378e+01 < Energy of MO: 6 occ -4.308109e-01 -1.172306e+01 < Energy of MO: 7 unocc 1.406776e-01 3.828062e+00 < Energy of MO: 8 unocc 1.507374e-01 4.101806e+00 < Energy of MO: 9 unocc 1.605364e-01 4.368452e+00 < Energy of MO: 10 unocc 1.654854e-01 4.503124e+00 < Energy of MO: 11 unocc 1.799546e-01 4.896853e+00 < Energy of MO: 12 unocc 1.897702e-01 5.163951e+00 < Energy of MO: 13 unocc 1.964060e-01 5.344523e+00 > Energy of MO: 0 occ -3.514015e+00 -9.562199e+01 > Energy of MO: 1 occ -3.066135e+00 -8.343444e+01 > Energy of MO: 2 occ -2.765160e+00 -7.524444e+01 > Energy of MO: 3 occ -2.764056e+00 -7.521438e+01 > Energy of MO: 4 occ -2.669717e+00 -7.264728e+01 > Energy of MO: 5 occ -2.604297e+00 -7.086709e+01 > Energy of MO: 6 occ -2.545470e+00 -6.926631e+01 > Energy of MO: 7 unocc -2.482129e+00 -6.754269e+01 > Energy of MO: 8 unocc -2.446020e+00 -6.656012e+01 > Energy of MO: 9 unocc -2.445914e+00 -6.655725e+01 > Energy of MO: 10 unocc -2.393179e+00 -6.512224e+01 > Energy of MO: 11 unocc -2.043707e+00 -5.561255e+01 > Energy of MO: 12 unocc -1.974941e+00 -5.374130e+01 > Energy of MO: 13 unocc -1.955461e+00 -5.321122e+01 < Electronic energy(SCF): -1.229884e+01 -3.346711e+02 > Electronic energy(SCF): 3.776118e+00 1.027542e+02 < Core repulsion energy: 2.184413e+01 5.944139e+02 > Core repulsion energy: 2.183226e+01 5.940908e+02 < Total Dipole moment(SCF): 5.484051e-03 -1.376863e-02 -1.816611e-02 2.344478e-02 1.393907e-02 -3.499637e-02 -4.617366e-02 5.959069e-02 > Total Dipole moment(SCF): 6.825071e+00 -1.651204e-01 -2.399506e-02 6.827111e+00 1.734760e+01 -4.196943e-01 -6.098938e-02 1.735279e+01 < Electronic Dipole moment(SCF): 5.523218e-03 -6.147233e-03 -1.298529e-02 1.539195e-02 1.403862e-02 -1.562471e-02 -3.300533e-02 3.912245e-02 > Electronic Dipole moment(SCF): 6.828716e+00 -1.561177e-01 -1.772740e-02 6.830523e+00 1.735687e+01 -3.968117e-01 -4.505857e-02 1.736146e+01 < Core Dipole moment: -3.916705e-05 -7.621397e-03 -5.180820e-03 9.215646e-03 -9.955272e-05 -1.937166e-02 -1.316833e-02 2.342384e-02 > Core Dipole moment: -3.644066e-03 -9.002705e-03 -6.267662e-03 1.155904e-02 -9.262294e-03 -2.288260e-02 -1.593081e-02 2.938016e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.684640e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.689042e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.283136e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.726716e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.839928e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.868362e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.763938e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.254732e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -7.950591e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.550287e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 > > Davidson iter=11 > Dimension of the expansion vectors reaches to the dimension of the CIS-matrix. > Hence, we go to the Direct-CIS. > ====== DONE: Davidson-CIS ===== < Davidson for PM3/PDDG-CIS met convergence criterion(^^b > ====== START: Direct-CIS ===== < ====== DONE: Davidson-CIS ===== > ====== DONE: Direct-CIS ===== < Excitation energies: 1 2.779762e-01 7.564178e+00 6.418890e-01 (6 -> 9) < Excitation energies: 2 2.786173e-01 7.581624e+00 8.819449e-01 (6 -> 7) < Excitation energies: 3 2.832571e-01 7.707880e+00 8.987384e-01 (5 -> 7) < Excitation energies: 4 2.893214e-01 7.872898e+00 8.724943e-01 (6 -> 8) > Excitation energies: 1 -5.250021e-02 -1.428615e+00 6.003717e-04 (6 -> 7) > Excitation energies: 2 -3.265690e-02 -8.886465e-01 2.347456e-02 (6 -> 7) > Excitation energies: 3 -2.077589e-02 -5.653452e-01 1.498655e-02 (6 -> 8) > Excitation energies: 4 2.559017e-02 6.963494e-01 9.782351e-01 (6 -> 7) < Total dipole moment: 0 5.484051e-03 -1.376863e-02 -1.816611e-02 2.344478e-02 1.393907e-02 -3.499637e-02 -4.617366e-02 5.959069e-02 < Total dipole moment: 1 1.047777e-02 -9.544173e-03 4.997571e-04 1.418184e-02 2.663183e-02 -2.425887e-02 1.270256e-03 3.604665e-02 < Total dipole moment: 2 3.050432e-02 -1.510874e-02 -1.563291e-02 3.745898e-02 7.753426e-02 -3.840259e-02 -3.973490e-02 9.521126e-02 < Total dipole moment: 3 -2.208451e-02 -1.218992e-02 -2.703211e-02 3.697370e-02 -5.613323e-02 -3.098370e-02 -6.870878e-02 9.397780e-02 < Total dipole moment: 4 1.985772e-02 -2.307295e-02 -4.269314e-02 5.243467e-02 5.047330e-02 -5.864561e-02 -1.085152e-01 1.332757e-01 > Total dipole moment: 0 6.825071e+00 -1.651204e-01 -2.399506e-02 6.827111e+00 1.734760e+01 -4.196943e-01 -6.098938e-02 1.735279e+01 > Total dipole moment: 1 6.825072e+00 -1.651204e-01 -2.399506e-02 6.827111e+00 1.734761e+01 -4.196943e-01 -6.098938e-02 1.735279e+01 > Total dipole moment: 2 6.825754e+00 -1.651325e-01 -2.399459e-02 6.827793e+00 1.734934e+01 -4.197252e-01 -6.098817e-02 1.735452e+01 > Total dipole moment: 3 6.825726e+00 -1.651337e-01 -2.399810e-02 6.827766e+00 1.734927e+01 -4.197281e-01 -6.099709e-02 1.735445e+01 > Total dipole moment: 4 7.950800e+00 -1.851275e-01 -2.294211e-02 7.952988e+00 2.020892e+01 -4.705472e-01 -5.831305e-02 2.021448e+01 < Electronic dipole moment: 0 5.523218e-03 -6.147233e-03 -1.298529e-02 1.539195e-02 1.403862e-02 -1.562471e-02 -3.300533e-02 3.912245e-02 < Electronic dipole moment: 1 1.051693e-02 -1.922776e-03 5.680577e-03 1.210669e-02 2.673138e-02 -4.887210e-03 1.443859e-02 3.077214e-02 < Electronic dipole moment: 2 3.054349e-02 -7.487342e-03 -1.045209e-02 3.313927e-02 7.763381e-02 -1.903093e-02 -2.656657e-02 8.423163e-02 < Electronic dipole moment: 3 -2.204534e-02 -4.568526e-03 -2.185129e-02 3.137431e-02 -5.603368e-02 -1.161204e-02 -5.554045e-02 7.974556e-02 < Electronic dipole moment: 4 1.989689e-02 -1.545156e-02 -3.751232e-02 4.518640e-02 5.057286e-02 -3.927395e-02 -9.534683e-02 1.148524e-01 > Electronic dipole moment: 0 6.828716e+00 -1.561177e-01 -1.772740e-02 6.830523e+00 1.735687e+01 -3.968117e-01 -4.505857e-02 1.736146e+01 > Electronic dipole moment: 1 6.828716e+00 -1.561177e-01 -1.772740e-02 6.830523e+00 1.735687e+01 -3.968117e-01 -4.505857e-02 1.736146e+01 > Electronic dipole moment: 2 6.829398e+00 -1.561298e-01 -1.772693e-02 6.831205e+00 1.735860e+01 -3.968426e-01 -4.505736e-02 1.736320e+01 > Electronic dipole moment: 3 6.829371e+00 -1.561310e-01 -1.773043e-02 6.831178e+00 1.735853e+01 -3.968455e-01 -4.506628e-02 1.736313e+01 > Electronic dipole moment: 4 7.954444e+00 -1.761248e-01 -1.667445e-02 7.956411e+00 2.021818e+01 -4.476646e-01 -4.238224e-02 2.022318e+01 < Transition dipole moment: 0 -> 1 -1.723882e-01 -2.820099e-01 -3.626460e-01 4.906724e-01 -4.381672e-01 -7.167979e-01 -9.217543e-01 1.247165e+00 < Transition dipole moment: 0 -> 2 1.330325e-02 8.341701e-02 1.259134e+00 1.261964e+00 3.381351e-02 2.120249e-01 3.200400e+00 3.207594e+00 < Transition dipole moment: 0 -> 3 1.521316e-01 1.280630e+00 -1.607860e-01 1.299619e+00 3.866801e-01 3.255038e+00 -4.086774e-01 3.303303e+00 < Transition dipole moment: 0 -> 4 -1.850264e-03 1.975135e-02 3.445152e-02 3.975483e-02 -4.702904e-03 5.020293e-02 8.756705e-02 1.010467e-01 > Transition dipole moment: 0 -> 1 -6.657263e-04 1.664622e-05 2.317995e-06 6.659385e-04 -1.692108e-03 4.231047e-05 5.891756e-06 1.692647e-03 > Transition dipole moment: 0 -> 2 -2.563269e-02 -1.485021e-04 -1.749088e-04 2.563372e-02 -6.515181e-02 -3.774547e-04 -4.445740e-04 6.515442e-02 > Transition dipole moment: 0 -> 3 -1.179183e-02 -1.114691e-03 -2.588714e-03 1.212399e-02 -2.997184e-02 -2.833262e-03 -6.579857e-03 3.081612e-02 > Transition dipole moment: 0 -> 4 -1.086000e+00 2.941248e-02 -5.111031e-04 1.086398e+00 -2.760337e+00 7.475907e-02 -1.299095e-03 2.761349e+00 < Beads kinetic 4.267001e-06 1.161119e-04 < Beads harmonic 1.660371e-04 4.518136e-03 > Beads kinetic 6.207903e-03 1.689270e-01 > Beads harmonic 7.015994e-05 1.909164e-03 < (inc. core rep.) -3.606213e+01 -9.813082e+02 < Total -3.606196e+01 -9.813036e+02 < Error 1.336531e-11 3.636915e-10 > (inc. core rep.) 1.119699e+01 3.046879e+02 > Total 1.120326e+01 3.048588e+02 > Error 4.903085e-03 1.334208e-01 < Energy of MO: 0 occ -1.295228e+00 -3.524524e+01 < Energy of MO: 1 occ -8.485481e-01 -2.309035e+01 < Energy of MO: 2 occ -5.676455e-01 -1.544654e+01 < Energy of MO: 3 occ -5.617198e-01 -1.528530e+01 < Energy of MO: 4 occ -4.992312e-01 -1.358488e+01 < Energy of MO: 5 occ -4.385481e-01 -1.193360e+01 < Energy of MO: 6 occ -4.311108e-01 -1.173121e+01 < Energy of MO: 7 unocc 1.404750e-01 3.822551e+00 < Energy of MO: 8 unocc 1.504919e-01 4.095125e+00 < Energy of MO: 9 unocc 1.605861e-01 4.369806e+00 < Energy of MO: 10 unocc 1.661583e-01 4.521433e+00 < Energy of MO: 11 unocc 1.793256e-01 4.879736e+00 < Energy of MO: 12 unocc 1.897413e-01 5.163164e+00 < Energy of MO: 13 unocc 1.966583e-01 5.351388e+00 > Energy of MO: 0 occ -3.517857e+00 -9.572653e+01 > Energy of MO: 1 occ -3.068100e+00 -8.348792e+01 > Energy of MO: 2 occ -2.769194e+00 -7.535421e+01 > Energy of MO: 3 occ -2.767589e+00 -7.531052e+01 > Energy of MO: 4 occ -2.672484e+00 -7.272258e+01 > Energy of MO: 5 occ -2.607269e+00 -7.094796e+01 > Energy of MO: 6 occ -2.548531e+00 -6.934960e+01 > Energy of MO: 7 unocc -2.485020e+00 -6.762138e+01 > Energy of MO: 8 unocc -2.450309e+00 -6.667683e+01 > Energy of MO: 9 unocc -2.448331e+00 -6.662301e+01 > Energy of MO: 10 unocc -2.396053e+00 -6.520044e+01 > Energy of MO: 11 unocc -2.046645e+00 -5.569250e+01 > Energy of MO: 12 unocc -1.977959e+00 -5.382343e+01 > Energy of MO: 13 unocc -1.956906e+00 -5.325055e+01 < Electronic energy(SCF): -1.229847e+01 -3.346610e+02 > Electronic energy(SCF): 3.802442e+00 1.034705e+02 < Core repulsion energy: 2.183443e+01 5.941498e+02 > Core repulsion energy: 2.183645e+01 5.942048e+02 < Total Dipole moment(SCF): -4.142911e-02 -3.781978e-02 -9.698461e-03 5.692774e-02 -1.053023e-01 -9.612832e-02 -2.465103e-02 1.446959e-01 > Total Dipole moment(SCF): 6.778191e+00 -1.781358e-01 -2.312400e-02 6.780571e+00 1.722845e+01 -4.527762e-01 -5.877537e-02 1.723450e+01 < Electronic Dipole moment(SCF): -1.097167e-02 -8.945688e-03 2.309290e-03 1.434349e-02 -2.788721e-02 -2.273768e-02 5.869630e-03 3.645752e-02 > Electronic Dipole moment(SCF): 6.816911e+00 -1.618934e-01 -1.293091e-02 6.818845e+00 1.732686e+01 -4.114919e-01 -3.286710e-02 1.733178e+01 < Core Dipole moment: -3.045744e-02 -2.887410e-02 -1.200775e-02 4.365267e-02 -7.741512e-02 -7.339065e-02 -3.052066e-02 1.109540e-01 > Core Dipole moment: -3.871954e-02 -1.624247e-02 -1.019309e-02 4.320787e-02 -9.841528e-02 -4.128426e-02 -2.590826e-02 1.098235e-01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.699626e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.688014e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.322699e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.632487e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.880632e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.909196e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.796261e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.335126e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -7.857406e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.550522e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 > > Davidson iter=11 > Dimension of the expansion vectors reaches to the dimension of the CIS-matrix. > Hence, we go to the Direct-CIS. > ====== DONE: Davidson-CIS ===== < Davidson for PM3/PDDG-CIS met convergence criterion(^^b > ====== START: Direct-CIS ===== < ====== DONE: Davidson-CIS ===== > ====== DONE: Direct-CIS ===== < Excitation energies: 1 2.784002e-01 7.575714e+00 -6.042966e-01 (6 -> 9) < Excitation energies: 2 2.786828e-01 7.583405e+00 7.942513e-01 (6 -> 7) < Excitation energies: 3 2.840493e-01 7.729437e+00 8.977196e-01 (5 -> 7) < Excitation energies: 4 2.894126e-01 7.875381e+00 8.658216e-01 (6 -> 8) > Excitation energies: 1 -5.246541e-02 -1.427668e+00 3.442116e-04 (6 -> 7) > Excitation energies: 2 -3.379735e-02 -9.196800e-01 3.452289e-02 (6 -> 7) > Excitation energies: 3 -1.972991e-02 -5.368824e-01 3.047719e-02 (6 -> 8) > Excitation energies: 4 2.605434e-02 7.089804e-01 9.778809e-01 (6 -> 7) < Total dipole moment: 0 -4.142911e-02 -3.781978e-02 -9.698461e-03 5.692774e-02 -1.053023e-01 -9.612832e-02 -2.465103e-02 1.446959e-01 < Total dipole moment: 1 -3.900995e-02 -2.774691e-02 1.056243e-02 4.902277e-02 -9.915342e-02 -7.052564e-02 2.684703e-02 1.246035e-01 < Total dipole moment: 2 -2.870082e-02 -3.022494e-02 -3.169379e-03 4.180106e-02 -7.295021e-02 -7.682414e-02 -8.055760e-03 1.062477e-01 < Total dipole moment: 3 -1.184591e-01 -4.321059e-02 -1.903033e-02 1.275221e-01 -3.010932e-01 -1.098304e-01 -4.837027e-02 3.241288e-01 < Total dipole moment: 4 3.885141e-02 -7.279616e-02 -2.989117e-02 8.776215e-02 9.875045e-02 -1.850294e-01 -7.597579e-02 2.230692e-01 > Total dipole moment: 0 6.778191e+00 -1.781358e-01 -2.312400e-02 6.780571e+00 1.722845e+01 -4.527762e-01 -5.877537e-02 1.723450e+01 > Total dipole moment: 1 6.778192e+00 -1.781358e-01 -2.312400e-02 6.780571e+00 1.722845e+01 -4.527762e-01 -5.877537e-02 1.723450e+01 > Total dipole moment: 2 6.779578e+00 -1.781555e-01 -2.312190e-02 6.781958e+00 1.723197e+01 -4.528261e-01 -5.877003e-02 1.723802e+01 > Total dipole moment: 3 6.779459e+00 -1.781702e-01 -2.313564e-02 6.781840e+00 1.723167e+01 -4.528637e-01 -5.880495e-02 1.723772e+01 > Total dipole moment: 4 7.889106e+00 -1.938882e-01 -2.143549e-02 7.891517e+00 2.005211e+01 -4.928147e-01 -5.448360e-02 2.005824e+01 < Electronic dipole moment: 0 -1.097167e-02 -8.945688e-03 2.309290e-03 1.434349e-02 -2.788721e-02 -2.273768e-02 5.869630e-03 3.645752e-02 < Electronic dipole moment: 1 -8.552505e-03 1.127182e-03 2.257018e-02 2.416256e-02 -2.173830e-02 2.865010e-03 5.736770e-02 6.141510e-02 < Electronic dipole moment: 2 1.756628e-03 -1.350841e-03 8.838372e-03 9.111933e-03 4.464905e-03 -3.433495e-03 2.246490e-02 2.316023e-02 < Electronic dipole moment: 3 -8.800170e-02 -1.433650e-02 -7.022575e-03 8.943797e-02 -2.236780e-01 -3.643975e-02 -1.784961e-02 2.273287e-01 < Electronic dipole moment: 4 6.930885e-02 -4.392206e-02 -1.788342e-02 8.398024e-02 1.761656e-01 -1.116388e-01 -4.545513e-02 2.134565e-01 > Electronic dipole moment: 0 6.816911e+00 -1.618934e-01 -1.293091e-02 6.818845e+00 1.732686e+01 -4.114919e-01 -3.286710e-02 1.733178e+01 > Electronic dipole moment: 1 6.816911e+00 -1.618934e-01 -1.293091e-02 6.818845e+00 1.732686e+01 -4.114919e-01 -3.286710e-02 1.733178e+01 > Electronic dipole moment: 2 6.818297e+00 -1.619130e-01 -1.292881e-02 6.820232e+00 1.733039e+01 -4.115419e-01 -3.286176e-02 1.733530e+01 > Electronic dipole moment: 3 6.818179e+00 -1.619278e-01 -1.294255e-02 6.820114e+00 1.733009e+01 -4.115794e-01 -3.289669e-02 1.733500e+01 > Electronic dipole moment: 4 7.927826e+00 -1.776457e-01 -1.124240e-02 7.929824e+00 2.015053e+01 -4.515304e-01 -2.857533e-02 2.015561e+01 < Transition dipole moment: 0 -> 1 1.594488e-01 3.053605e-01 6.777891e-01 7.603072e-01 4.052785e-01 7.761490e-01 1.722769e+00 1.932509e+00 < Transition dipole moment: 0 -> 2 1.892276e-02 7.247573e-02 1.095486e+00 1.098044e+00 4.809686e-02 1.842150e-01 2.784448e+00 2.790949e+00 < Transition dipole moment: 0 -> 3 1.728707e-01 1.275440e+00 -2.319847e-01 1.307842e+00 4.393935e-01 3.241847e+00 -5.896465e-01 3.324202e+00 < Transition dipole moment: 0 -> 4 9.374227e-03 3.212016e-02 1.259053e-01 1.302756e-01 2.382691e-02 8.164132e-02 3.200194e-01 3.311276e-01 > Transition dipole moment: 0 -> 1 -3.847188e-04 6.710408e-06 8.803425e-07 3.847784e-04 -9.778579e-04 1.705616e-05 2.237608e-06 9.780092e-04 > Transition dipole moment: 0 -> 2 -3.854414e-02 6.411130e-04 -8.191640e-05 3.854956e-02 -9.796945e-02 1.629547e-03 -2.082108e-04 9.798322e-02 > Transition dipole moment: 0 -> 3 -1.306580e-02 5.974967e-05 -4.276797e-03 1.374808e-02 -3.320995e-02 1.518685e-04 -1.087054e-02 3.494413e-02 > Transition dipole moment: 0 -> 4 -1.093387e+00 1.949029e-02 -2.213279e-03 1.093563e+00 -2.779114e+00 4.953938e-02 -5.625596e-03 2.779561e+00 < Energy of MO: 0 occ -1.297328e+00 -3.530237e+01 < Energy of MO: 1 occ -8.478270e-01 -2.307073e+01 < Energy of MO: 2 occ -5.670897e-01 -1.543142e+01 < Energy of MO: 3 occ -5.634401e-01 -1.533211e+01 < Energy of MO: 4 occ -5.009875e-01 -1.363267e+01 < Energy of MO: 5 occ -4.362402e-01 -1.187080e+01 < Energy of MO: 6 occ -4.318282e-01 -1.175074e+01 < Energy of MO: 7 unocc 1.407359e-01 3.829649e+00 < Energy of MO: 8 unocc 1.507082e-01 4.101012e+00 < Energy of MO: 9 unocc 1.614999e-01 4.394671e+00 < Energy of MO: 10 unocc 1.651244e-01 4.493300e+00 < Energy of MO: 11 unocc 1.794537e-01 4.883223e+00 < Energy of MO: 12 unocc 1.913576e-01 5.207146e+00 < Energy of MO: 13 unocc 1.954285e-01 5.317922e+00 > Energy of MO: 0 occ -3.513926e+00 -9.561956e+01 > Energy of MO: 1 occ -3.063082e+00 -8.335138e+01 > Energy of MO: 2 occ -2.765822e+00 -7.526244e+01 > Energy of MO: 3 occ -2.762054e+00 -7.515991e+01 > Energy of MO: 4 occ -2.667584e+00 -7.258925e+01 > Energy of MO: 5 occ -2.601865e+00 -7.080091e+01 > Energy of MO: 6 occ -2.545264e+00 -6.926072e+01 > Energy of MO: 7 unocc -2.481055e+00 -6.751348e+01 > Energy of MO: 8 unocc -2.446664e+00 -6.657764e+01 > Energy of MO: 9 unocc -2.443365e+00 -6.648788e+01 > Energy of MO: 10 unocc -2.390965e+00 -6.506198e+01 > Energy of MO: 11 unocc -2.039032e+00 -5.548533e+01 > Energy of MO: 12 unocc -1.969491e+00 -5.359301e+01 > Energy of MO: 13 unocc -1.954110e+00 -5.317448e+01 < Electronic energy(SCF): -1.229899e+01 -3.346752e+02 > Electronic energy(SCF): 3.753646e+00 1.021427e+02 < Core repulsion energy: 2.185804e+01 5.947924e+02 > Core repulsion energy: 2.184322e+01 5.943890e+02 < Total Dipole moment(SCF): -2.914539e-02 -3.829319e-02 -3.162681e-02 5.758539e-02 -7.408020e-02 -9.733161e-02 -8.038734e-02 1.463675e-01 > Total Dipole moment(SCF): 6.774783e+00 -1.323445e-01 -4.093749e-02 6.776199e+00 1.721978e+01 -3.363861e-01 -1.040527e-01 1.722338e+01 < Electronic Dipole moment(SCF): 3.335788e-02 -1.880402e-02 2.590616e-02 4.623277e-02 8.478730e-02 -4.779507e-02 6.584690e-02 1.175120e-01 > Electronic Dipole moment(SCF): 6.822177e+00 -1.236629e-01 -1.853745e-03 6.823298e+00 1.734025e+01 -3.143198e-01 -4.711750e-03 1.734310e+01 < Core Dipole moment: -6.250327e-02 -1.948917e-02 -5.753297e-02 8.715807e-02 -1.588675e-01 -4.953654e-02 -1.462342e-01 2.215337e-01 > Core Dipole moment: -4.739420e-02 -8.681539e-03 -3.908374e-02 6.204126e-02 -1.204641e-01 -2.206628e-02 -9.934098e-02 1.576932e-01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.706970e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.667552e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.070162e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.663332e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.915517e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.911584e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.975393e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.209235e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -8.025140e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.548160e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 > Davidson iter=10 > > Davidson iter=11 > Dimension of the expansion vectors reaches to the dimension of the CIS-matrix. > Hence, we go to the Direct-CIS. < Davidson for PM3/PDDG-CIS met convergence criterion(^^b > ====== DONE: Davidson-CIS ===== < ====== DONE: Davidson-CIS ===== > ====== START: Direct-CIS ===== > > ====== DONE: Direct-CIS ===== < Excitation energies: 1 2.777835e-01 7.558933e+00 -6.164728e-01 (6 -> 9) < Excitation energies: 2 2.792216e-01 7.598068e+00 8.902903e-01 (6 -> 7) < Excitation energies: 3 2.825085e-01 7.687509e+00 8.885039e-01 (5 -> 7) < Excitation energies: 4 2.906611e-01 7.909355e+00 8.426006e-01 (6 -> 8) > Excitation energies: 1 -5.245039e-02 -1.427259e+00 7.704745e-03 (6 -> 7) > Excitation energies: 2 -3.437437e-02 -9.353816e-01 2.006459e-02 (6 -> 7) > Excitation energies: 3 -1.939609e-02 -5.277986e-01 2.469798e-02 (6 -> 8) > Excitation energies: 4 2.547312e-02 6.931645e-01 9.785399e-01 (6 -> 7) < Total dipole moment: 0 -2.914539e-02 -3.829319e-02 -3.162681e-02 5.758539e-02 -7.408020e-02 -9.733161e-02 -8.038734e-02 1.463675e-01 < Total dipole moment: 1 -2.443196e-02 -2.305896e-02 1.580766e-02 3.712840e-02 -6.209985e-02 -5.861004e-02 4.017907e-02 9.437100e-02 < Total dipole moment: 2 -2.220617e-02 -3.710114e-02 -1.569482e-02 4.599930e-02 -5.644247e-02 -9.430170e-02 -3.989227e-02 1.169186e-01 < Total dipole moment: 3 -1.047731e-01 -4.938637e-02 -4.972573e-02 1.260518e-01 -2.663067e-01 -1.255277e-01 -1.263902e-01 3.203918e-01 < Total dipole moment: 4 9.040900e-02 -7.035023e-02 -9.213614e-02 1.470102e-01 2.297968e-01 -1.788125e-01 -2.341868e-01 3.736628e-01 > Total dipole moment: 0 6.774783e+00 -1.323445e-01 -4.093749e-02 6.776199e+00 1.721978e+01 -3.363861e-01 -1.040527e-01 1.722338e+01 > Total dipole moment: 1 6.774853e+00 -1.323449e-01 -4.093682e-02 6.776269e+00 1.721996e+01 -3.363872e-01 -1.040511e-01 1.722356e+01 > Total dipole moment: 2 6.775277e+00 -1.323478e-01 -4.093310e-02 6.776693e+00 1.722104e+01 -3.363947e-01 -1.040416e-01 1.722464e+01 > Total dipole moment: 3 6.775546e+00 -1.323610e-01 -4.094106e-02 6.776962e+00 1.722172e+01 -3.364283e-01 -1.040618e-01 1.722532e+01 > Total dipole moment: 4 7.907574e+00 -1.393849e-01 -3.027213e-02 7.908861e+00 2.009905e+01 -3.542811e-01 -7.694410e-02 2.010232e+01 < Electronic dipole moment: 0 3.335788e-02 -1.880402e-02 2.590616e-02 4.623277e-02 8.478730e-02 -4.779507e-02 6.584690e-02 1.175120e-01 < Electronic dipole moment: 1 3.807131e-02 -3.569789e-03 7.334063e-02 8.271043e-02 9.676764e-02 -9.073502e-03 1.864133e-01 2.102290e-01 < Electronic dipole moment: 2 4.029710e-02 -1.761197e-02 4.183814e-02 6.069981e-02 1.024250e-01 -4.476517e-02 1.063420e-01 1.542836e-01 < Electronic dipole moment: 3 -4.226982e-02 -2.989720e-02 7.807232e-03 5.235965e-02 -1.074392e-01 -7.599111e-02 1.984401e-02 1.330850e-01 < Electronic dipole moment: 4 1.529123e-01 -5.086106e-02 -3.460317e-02 1.648223e-01 3.886643e-01 -1.292759e-01 -8.795252e-02 4.189366e-01 > Electronic dipole moment: 0 6.822177e+00 -1.236629e-01 -1.853745e-03 6.823298e+00 1.734025e+01 -3.143198e-01 -4.711750e-03 1.734310e+01 > Electronic dipole moment: 1 6.822247e+00 -1.236633e-01 -1.853083e-03 6.823368e+00 1.734043e+01 -3.143209e-01 -4.710069e-03 1.734328e+01 > Electronic dipole moment: 2 6.822671e+00 -1.236663e-01 -1.849363e-03 6.823792e+00 1.734150e+01 -3.143284e-01 -4.700614e-03 1.734435e+01 > Electronic dipole moment: 3 6.822940e+00 -1.236795e-01 -1.857321e-03 6.824061e+00 1.734219e+01 -3.143620e-01 -4.720840e-03 1.734504e+01 > Electronic dipole moment: 4 7.954968e+00 -1.307033e-01 8.811609e-03 7.956047e+00 2.021952e+01 -3.322148e-01 2.239688e-02 2.022226e+01 < Transition dipole moment: 0 -> 1 -1.732410e-01 -2.568245e-01 -2.764059e-01 4.151765e-01 -4.403349e-01 -6.527830e-01 -7.025540e-01 1.055274e+00 < Transition dipole moment: 0 -> 2 1.033283e-03 -1.417631e-01 -1.268280e+00 1.276179e+00 2.626345e-03 -3.603259e-01 -3.223647e+00 3.243723e+00 < Transition dipole moment: 0 -> 3 8.244984e-02 1.278449e+00 -2.117372e-01 1.298485e+00 2.095666e-01 3.249495e+00 -5.381824e-01 3.300421e+00 < Transition dipole moment: 0 -> 4 1.108506e-03 -1.093170e-01 -1.461900e-01 1.825457e-01 2.817542e-03 -2.778561e-01 -3.715780e-01 4.639850e-01 > Transition dipole moment: 0 -> 1 -8.529928e-03 7.659306e-05 -7.342499e-05 8.530588e-03 -2.168092e-02 1.946802e-04 -1.866277e-04 2.168260e-02 > Transition dipole moment: 0 -> 2 -2.215840e-02 1.914991e-05 -7.258119e-04 2.217029e-02 -5.632105e-02 4.867422e-05 -1.844830e-03 5.635128e-02 > Transition dipole moment: 0 -> 3 -6.664261e-03 -5.621360e-04 -3.522261e-03 7.558750e-03 -1.693887e-02 -1.428808e-03 -8.952697e-03 1.921243e-02 > Transition dipole moment: 0 -> 4 -1.083482e+00 1.019414e-02 -1.188628e-02 1.083595e+00 -2.753937e+00 2.591093e-02 -3.021191e-02 2.754225e+00 < Energy of MO: 0 occ -1.296117e+00 -3.526942e+01 < Energy of MO: 1 occ -8.481329e-01 -2.307905e+01 < Energy of MO: 2 occ -5.675619e-01 -1.544427e+01 < Energy of MO: 3 occ -5.620069e-01 -1.529311e+01 < Energy of MO: 4 occ -5.007379e-01 -1.362588e+01 < Energy of MO: 5 occ -4.374478e-01 -1.190366e+01 < Energy of MO: 6 occ -4.308087e-01 -1.172300e+01 < Energy of MO: 7 unocc 1.406766e-01 3.828035e+00 < Energy of MO: 8 unocc 1.507379e-01 4.101820e+00 < Energy of MO: 9 unocc 1.605349e-01 4.368411e+00 < Energy of MO: 10 unocc 1.654825e-01 4.503044e+00 < Energy of MO: 11 unocc 1.799560e-01 4.896892e+00 < Energy of MO: 12 unocc 1.897708e-01 5.163966e+00 < Energy of MO: 13 unocc 1.964028e-01 5.344434e+00 > Energy of MO: 0 occ -3.512173e+00 -9.557186e+01 > Energy of MO: 1 occ -3.064741e+00 -8.339650e+01 > Energy of MO: 2 occ -2.763892e+00 -7.520994e+01 > Energy of MO: 3 occ -2.762789e+00 -7.517990e+01 > Energy of MO: 4 occ -2.668422e+00 -7.261204e+01 > Energy of MO: 5 occ -2.602978e+00 -7.083120e+01 > Energy of MO: 6 occ -2.544247e+00 -6.923303e+01 > Energy of MO: 7 unocc -2.480980e+00 -6.751145e+01 > Energy of MO: 8 unocc -2.444756e+00 -6.652574e+01 > Energy of MO: 9 unocc -2.444647e+00 -6.652277e+01 > Energy of MO: 10 unocc -2.391810e+00 -6.508497e+01 > Energy of MO: 11 unocc -2.042244e+00 -5.557273e+01 > Energy of MO: 12 unocc -1.973498e+00 -5.370204e+01 > Energy of MO: 13 unocc -1.953981e+00 -5.317095e+01 < Electronic energy(SCF): -1.229884e+01 -3.346711e+02 > Electronic energy(SCF): 3.764913e+00 1.024493e+02 < Core repulsion energy: 2.184407e+01 5.944122e+02 > Core repulsion energy: 2.182328e+01 5.938465e+02 < Total Dipole moment(SCF): 5.468940e-03 -1.375783e-02 -1.815555e-02 2.342672e-02 1.390066e-02 -3.496893e-02 -4.614681e-02 5.954480e-02 > Total Dipole moment(SCF): 6.831559e+00 -1.654464e-01 -2.404996e-02 6.833604e+00 1.736409e+01 -4.205229e-01 -6.112892e-02 1.736929e+01 < Electronic Dipole moment(SCF): 5.516178e-03 -6.145038e-03 -1.297708e-02 1.538162e-02 1.402073e-02 -1.561913e-02 -3.298444e-02 3.909618e-02 > Electronic Dipole moment(SCF): 6.835778e+00 -1.563747e-01 -1.778405e-02 6.837590e+00 1.737482e+01 -3.974649e-01 -4.520255e-02 1.737942e+01 < Core Dipole moment: -4.723767e-05 -7.612794e-03 -5.178474e-03 9.207250e-03 -1.200662e-04 -1.934980e-02 -1.316237e-02 2.340250e-02 > Core Dipole moment: -4.219383e-03 -9.071684e-03 -6.265916e-03 1.180510e-02 -1.072460e-02 -2.305792e-02 -1.592637e-02 3.000557e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.684604e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.688997e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.283010e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.726540e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.839829e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.868250e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.763797e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.254585e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -7.984041e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.551374e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 > > Davidson iter=11 > Dimension of the expansion vectors reaches to the dimension of the CIS-matrix. > Hence, we go to the Direct-CIS. > ====== DONE: Davidson-CIS ===== < Davidson for PM3/PDDG-CIS met convergence criterion(^^b > ====== START: Direct-CIS ===== < ====== DONE: Davidson-CIS ===== > ====== DONE: Direct-CIS ===== < Excitation energies: 1 2.779739e-01 7.564115e+00 6.418197e-01 (6 -> 9) < Excitation energies: 2 2.786154e-01 7.581573e+00 8.817682e-01 (6 -> 7) < Excitation energies: 3 2.832535e-01 7.707783e+00 8.987556e-01 (5 -> 7) < Excitation energies: 4 2.893205e-01 7.872875e+00 8.724910e-01 (6 -> 8) > Excitation energies: 1 -5.244433e-02 -1.427094e+00 6.002327e-04 (6 -> 7) > Excitation energies: 2 -3.243546e-02 -8.826208e-01 2.367510e-02 (6 -> 7) > Excitation energies: 3 -2.091111e-02 -5.690247e-01 1.532026e-02 (6 -> 9) > Excitation energies: 4 2.548137e-02 6.933889e-01 9.783049e-01 (6 -> 7) < Total dipole moment: 0 5.468940e-03 -1.375783e-02 -1.815555e-02 2.342672e-02 1.390066e-02 -3.496893e-02 -4.614681e-02 5.954480e-02 < Total dipole moment: 1 1.046682e-02 -9.536029e-03 5.000961e-04 1.416828e-02 2.660401e-02 -2.423817e-02 1.271118e-03 3.601219e-02 < Total dipole moment: 2 3.047246e-02 -1.509501e-02 -1.562129e-02 3.742266e-02 7.745329e-02 -3.836770e-02 -3.970538e-02 9.511893e-02 < Total dipole moment: 3 -2.210254e-02 -1.218429e-02 -2.701763e-02 3.697204e-02 -5.617906e-02 -3.096939e-02 -6.867198e-02 9.397356e-02 < Total dipole moment: 4 1.986215e-02 -2.305331e-02 -4.266696e-02 5.240638e-02 5.048455e-02 -5.859567e-02 -1.084486e-01 1.332038e-01 > Total dipole moment: 0 6.831559e+00 -1.654464e-01 -2.404996e-02 6.833604e+00 1.736409e+01 -4.205229e-01 -6.112892e-02 1.736929e+01 > Total dipole moment: 1 6.831559e+00 -1.654464e-01 -2.404996e-02 6.833605e+00 1.736409e+01 -4.205229e-01 -6.112892e-02 1.736929e+01 > Total dipole moment: 2 6.832255e+00 -1.654589e-01 -2.404950e-02 6.834300e+00 1.736586e+01 -4.205545e-01 -6.112774e-02 1.737106e+01 > Total dipole moment: 3 6.832247e+00 -1.654605e-01 -2.405327e-02 6.834293e+00 1.736584e+01 -4.205587e-01 -6.113732e-02 1.737104e+01 > Total dipole moment: 4 7.960501e+00 -1.856359e-01 -2.302706e-02 7.962699e+00 2.023358e+01 -4.718395e-01 -5.852896e-02 2.023917e+01 < Electronic dipole moment: 0 5.516178e-03 -6.145038e-03 -1.297708e-02 1.538162e-02 1.402073e-02 -1.561913e-02 -3.298444e-02 3.909618e-02 < Electronic dipole moment: 1 1.051406e-02 -1.923235e-03 5.678570e-03 1.210332e-02 2.672407e-02 -4.888376e-03 1.443349e-02 3.076358e-02 < Electronic dipole moment: 2 3.051970e-02 -7.482217e-03 -1.044282e-02 3.311326e-02 7.757336e-02 -1.901790e-02 -2.654301e-02 8.416554e-02 < Electronic dipole moment: 3 -2.205530e-02 -4.571499e-03 -2.183916e-02 3.137329e-02 -5.605899e-02 -1.161959e-02 -5.550961e-02 7.974297e-02 < Electronic dipole moment: 4 1.990938e-02 -1.544051e-02 -3.748848e-02 4.516834e-02 5.060461e-02 -3.924587e-02 -9.528624e-02 1.148065e-01 > Electronic dipole moment: 0 6.835778e+00 -1.563747e-01 -1.778405e-02 6.837590e+00 1.737482e+01 -3.974649e-01 -4.520255e-02 1.737942e+01 > Electronic dipole moment: 1 6.835779e+00 -1.563747e-01 -1.778405e-02 6.837590e+00 1.737482e+01 -3.974649e-01 -4.520255e-02 1.737942e+01 > Electronic dipole moment: 2 6.836474e+00 -1.563872e-01 -1.778358e-02 6.838286e+00 1.737659e+01 -3.974966e-01 -4.520137e-02 1.738119e+01 > Electronic dipole moment: 3 6.836466e+00 -1.563888e-01 -1.778735e-02 6.838278e+00 1.737657e+01 -3.975007e-01 -4.521095e-02 1.738117e+01 > Electronic dipole moment: 4 7.964721e+00 -1.765642e-01 -1.676114e-02 7.966695e+00 2.024431e+01 -4.487816e-01 -4.260258e-02 2.024932e+01 < Transition dipole moment: 0 -> 1 -1.725004e-01 -2.819291e-01 -3.635306e-01 4.913195e-01 -4.384523e-01 -7.165924e-01 -9.240028e-01 1.248810e+00 < Transition dipole moment: 0 -> 2 1.314559e-02 8.343268e-02 1.258857e+00 1.261687e+00 3.341277e-02 2.120648e-01 3.199696e+00 3.206890e+00 < Transition dipole moment: 0 -> 3 1.520208e-01 1.280683e+00 -1.609388e-01 1.299677e+00 3.863985e-01 3.255172e+00 -4.090657e-01 3.303450e+00 < Transition dipole moment: 0 -> 4 -1.849959e-03 1.973627e-02 3.446496e-02 3.975898e-02 -4.702129e-03 5.016461e-02 8.760122e-02 1.010573e-01 > Transition dipole moment: 0 -> 1 -6.644852e-04 1.663370e-05 2.324958e-06 6.646974e-04 -1.688953e-03 4.227867e-05 5.909456e-06 1.689493e-03 > Transition dipole moment: 0 -> 2 -2.581066e-02 -1.472380e-04 -1.720454e-04 2.581165e-02 -6.560416e-02 -3.742417e-04 -4.372960e-04 6.560668e-02 > Transition dipole moment: 0 -> 3 -1.171802e-02 -1.105231e-03 -2.684409e-03 1.207227e-02 -2.978425e-02 -2.809218e-03 -6.823090e-03 3.068465e-02 > Transition dipole moment: 0 -> 4 -1.084294e+00 2.938005e-02 -4.698231e-04 1.084692e+00 -2.756001e+00 7.467665e-02 -1.194172e-03 2.757013e+00 < Beads kinetic 1.706718e-05 4.644254e-04 < Beads harmonic 1.659248e-04 4.515080e-03 > Beads kinetic 2.480616e-02 6.750154e-01 > Beads harmonic 7.016060e-05 1.909182e-03 < (inc. core rep.) -3.606214e+01 -9.813086e+02 < Total -3.606196e+01 -9.813036e+02 < Error 6.147616e-11 1.672865e-09 > (inc. core rep.) 1.116364e+01 3.037806e+02 > Total 1.118852e+01 3.044575e+02 > Error 1.965003e-02 5.347089e-01 < Energy of MO: 0 occ -1.295221e+00 -3.524504e+01 < Energy of MO: 1 occ -8.485452e-01 -2.309027e+01 < Energy of MO: 2 occ -5.676408e-01 -1.544642e+01 < Energy of MO: 3 occ -5.617151e-01 -1.528517e+01 < Energy of MO: 4 occ -4.992414e-01 -1.358516e+01 < Energy of MO: 5 occ -4.385415e-01 -1.193342e+01 < Energy of MO: 6 occ -4.311048e-01 -1.173105e+01 < Energy of MO: 7 unocc 1.404735e-01 3.822508e+00 < Energy of MO: 8 unocc 1.504927e-01 4.095149e+00 < Energy of MO: 9 unocc 1.605817e-01 4.369684e+00 < Energy of MO: 10 unocc 1.661546e-01 4.521332e+00 < Energy of MO: 11 unocc 1.793285e-01 4.879817e+00 < Energy of MO: 12 unocc 1.897405e-01 5.163143e+00 < Energy of MO: 13 unocc 1.966540e-01 5.351269e+00 > Energy of MO: 0 occ -3.514778e+00 -9.564274e+01 > Energy of MO: 1 occ -3.065776e+00 -8.342467e+01 > Energy of MO: 2 occ -2.767079e+00 -7.529665e+01 > Energy of MO: 3 occ -2.765478e+00 -7.525308e+01 > Energy of MO: 4 occ -2.670328e+00 -7.266390e+01 > Energy of MO: 5 occ -2.605069e+00 -7.088810e+01 > Energy of MO: 6 occ -2.546489e+00 -6.929403e+01 > Energy of MO: 7 unocc -2.483110e+00 -6.756940e+01 > Energy of MO: 8 unocc -2.448198e+00 -6.661939e+01 > Energy of MO: 9 unocc -2.446223e+00 -6.656564e+01 > Energy of MO: 10 unocc -2.393768e+00 -6.513827e+01 > Energy of MO: 11 unocc -2.044203e+00 -5.562603e+01 > Energy of MO: 12 unocc -1.975550e+00 -5.375787e+01 > Energy of MO: 13 unocc -1.954443e+00 -5.318353e+01 < Electronic energy(SCF): -1.229847e+01 -3.346611e+02 > Electronic energy(SCF): 3.783757e+00 1.029621e+02 < Core repulsion energy: 2.183432e+01 5.941468e+02 > Core repulsion energy: 2.182142e+01 5.937959e+02 < Total Dipole moment(SCF): -4.138448e-02 -3.776407e-02 -9.708656e-03 5.685998e-02 -1.051889e-01 -9.598671e-02 -2.467695e-02 1.445237e-01 > Total Dipole moment(SCF): 6.789076e+00 -1.785553e-01 -2.323413e-02 6.791463e+00 1.725611e+01 -4.538423e-01 -5.905528e-02 1.726218e+01 < Electronic Dipole moment(SCF): -1.093022e-02 -8.925129e-03 2.329272e-03 1.430221e-02 -2.778186e-02 -2.268542e-02 5.920421e-03 3.635260e-02 > Electronic Dipole moment(SCF): 6.828771e+00 -1.622209e-01 -1.305944e-02 6.830710e+00 1.735701e+01 -4.123245e-01 -3.319380e-02 1.736194e+01 < Core Dipole moment: -3.045425e-02 -2.883894e-02 -1.203793e-02 4.363551e-02 -7.740700e-02 -7.330129e-02 -3.059737e-02 1.109104e-01 > Core Dipole moment: -3.969548e-02 -1.633439e-02 -1.017469e-02 4.411425e-02 -1.008959e-01 -4.151788e-02 -2.586148e-02 1.121273e-01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.699553e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.687930e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.322590e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.632013e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.880446e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.908965e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.795914e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.334901e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -7.913327e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.552361e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 > > Davidson iter=11 > Dimension of the expansion vectors reaches to the dimension of the CIS-matrix. > Hence, we go to the Direct-CIS. > ====== DONE: Davidson-CIS ===== < Davidson for PM3/PDDG-CIS met convergence criterion(^^b > ====== START: Direct-CIS ===== < ====== DONE: Davidson-CIS ===== > ====== DONE: Direct-CIS ===== < Excitation energies: 1 2.783943e-01 7.575556e+00 -6.031469e-01 (6 -> 9) < Excitation energies: 2 2.786796e-01 7.583318e+00 7.919319e-01 (6 -> 7) < Excitation energies: 3 2.840441e-01 7.729296e+00 8.977411e-01 (5 -> 7) < Excitation energies: 4 2.894095e-01 7.875295e+00 8.658144e-01 (6 -> 8) > Excitation energies: 1 -5.237204e-02 -1.425127e+00 3.542196e-04 (6 -> 7) > Excitation energies: 2 -3.343086e-02 -9.097072e-01 3.493814e-02 (6 -> 7) > Excitation energies: 3 -1.995961e-02 -5.431330e-01 3.159382e-02 (6 -> 8) > Excitation energies: 4 2.587040e-02 7.039750e-01 9.779869e-01 (6 -> 7) < Total dipole moment: 0 -4.138448e-02 -3.776407e-02 -9.708656e-03 5.685998e-02 -1.051889e-01 -9.598671e-02 -2.467695e-02 1.445237e-01 < Total dipole moment: 1 -3.891886e-02 -2.778210e-02 1.055298e-02 4.896824e-02 -9.892190e-02 -7.061508e-02 2.682300e-02 1.244649e-01 < Total dipole moment: 2 -2.866122e-02 -3.005749e-02 -3.149582e-03 4.165139e-02 -7.284957e-02 -7.639854e-02 -8.005441e-03 1.058673e-01 < Total dipole moment: 3 -1.183693e-01 -4.315037e-02 -1.905589e-02 1.274220e-01 -3.008647e-01 -1.096773e-01 -4.843526e-02 3.238744e-01 < Total dipole moment: 4 3.886548e-02 -7.272567e-02 -2.994222e-02 8.772734e-02 9.878622e-02 -1.848503e-01 -7.610555e-02 2.229807e-01 > Total dipole moment: 0 6.789076e+00 -1.785553e-01 -2.323413e-02 6.791463e+00 1.725611e+01 -4.538423e-01 -5.905528e-02 1.726218e+01 > Total dipole moment: 1 6.789076e+00 -1.785553e-01 -2.323413e-02 6.791463e+00 1.725611e+01 -4.538423e-01 -5.905528e-02 1.726218e+01 > Total dipole moment: 2 6.790503e+00 -1.785757e-01 -2.323203e-02 6.792890e+00 1.725974e+01 -4.538942e-01 -5.904994e-02 1.726581e+01 > Total dipole moment: 3 6.790425e+00 -1.785921e-01 -2.324673e-02 6.792813e+00 1.725954e+01 -4.539360e-01 -5.908731e-02 1.726561e+01 > Total dipole moment: 4 7.905407e+00 -1.945224e-01 -2.158466e-02 7.907829e+00 2.009354e+01 -4.944268e-01 -5.486274e-02 2.009970e+01 < Electronic dipole moment: 0 -1.093022e-02 -8.925129e-03 2.329272e-03 1.430221e-02 -2.778186e-02 -2.268542e-02 5.920421e-03 3.635260e-02 < Electronic dipole moment: 1 -8.464611e-03 1.056836e-03 2.259091e-02 2.414779e-02 -2.151490e-02 2.686209e-03 5.742037e-02 6.137757e-02 < Electronic dipole moment: 2 1.793032e-03 -1.218553e-03 8.888346e-03 9.148909e-03 4.557433e-03 -3.097255e-03 2.259193e-02 2.325421e-02 < Electronic dipole moment: 3 -8.791500e-02 -1.431143e-02 -7.017965e-03 8.934829e-02 -2.234577e-01 -3.637602e-02 -1.783789e-02 2.271007e-01 < Electronic dipole moment: 4 6.931974e-02 -4.388673e-02 -1.790429e-02 8.397520e-02 1.761932e-01 -1.115490e-01 -4.550818e-02 2.134437e-01 > Electronic dipole moment: 0 6.828771e+00 -1.622209e-01 -1.305944e-02 6.830710e+00 1.735701e+01 -4.123245e-01 -3.319380e-02 1.736194e+01 > Electronic dipole moment: 1 6.828772e+00 -1.622209e-01 -1.305944e-02 6.830711e+00 1.735701e+01 -4.123245e-01 -3.319380e-02 1.736194e+01 > Electronic dipole moment: 2 6.830198e+00 -1.622413e-01 -1.305734e-02 6.832137e+00 1.736064e+01 -4.123763e-01 -3.318846e-02 1.736556e+01 > Electronic dipole moment: 3 6.830120e+00 -1.622577e-01 -1.307205e-02 6.832060e+00 1.736044e+01 -4.124181e-01 -3.322584e-02 1.736537e+01 > Electronic dipole moment: 4 7.945102e+00 -1.781880e-01 -1.140997e-02 7.947108e+00 2.019444e+01 -4.529089e-01 -2.900126e-02 2.019954e+01 < Transition dipole moment: 0 -> 1 1.597241e-01 3.057038e-01 6.833179e-01 7.654345e-01 4.059782e-01 7.770217e-01 1.736821e+00 1.945541e+00 < Transition dipole moment: 0 -> 2 1.797942e-02 7.140032e-02 1.091981e+00 1.094461e+00 4.569915e-02 1.814815e-01 2.775540e+00 2.781843e+00 < Transition dipole moment: 0 -> 3 1.726465e-01 1.275490e+00 -2.323253e-01 1.307921e+00 4.388238e-01 3.241973e+00 -5.905122e-01 3.324404e+00 < Transition dipole moment: 0 -> 4 9.357153e-03 3.215721e-02 1.258488e-01 1.302289e-01 2.378352e-02 8.173550e-02 3.198757e-01 3.310088e-01 > Transition dipole moment: 0 -> 1 -3.948469e-04 6.902353e-06 9.163740e-07 3.949083e-04 -1.003601e-03 1.754404e-05 2.329191e-06 1.003757e-03 > Transition dipole moment: 0 -> 2 -3.890282e-02 6.481528e-04 -8.180874e-05 3.890830e-02 -9.888112e-02 1.647440e-03 -2.079371e-04 9.889506e-02 > Transition dipole moment: 0 -> 3 -1.286320e-02 5.808884e-05 -4.400621e-03 1.359525e-02 -3.269501e-02 1.476471e-04 -1.118526e-02 3.455569e-02 > Transition dipole moment: 0 -> 4 -1.090583e+00 1.948135e-02 -2.133282e-03 1.090759e+00 -2.771985e+00 4.951667e-02 -5.422263e-03 2.772433e+00 < Energy of MO: 0 occ -1.297320e+00 -3.530215e+01 < Energy of MO: 1 occ -8.478243e-01 -2.307066e+01 < Energy of MO: 2 occ -5.670846e-01 -1.543128e+01 < Energy of MO: 3 occ -5.634358e-01 -1.533199e+01 < Energy of MO: 4 occ -5.009962e-01 -1.363291e+01 < Energy of MO: 5 occ -4.362339e-01 -1.187062e+01 < Energy of MO: 6 occ -4.318231e-01 -1.175060e+01 < Energy of MO: 7 unocc 1.407344e-01 3.829608e+00 < Energy of MO: 8 unocc 1.507087e-01 4.101025e+00 < Energy of MO: 9 unocc 1.614957e-01 4.394556e+00 < Energy of MO: 10 unocc 1.651190e-01 4.493152e+00 < Energy of MO: 11 unocc 1.794581e-01 4.883342e+00 < Energy of MO: 12 unocc 1.913561e-01 5.207106e+00 < Energy of MO: 13 unocc 1.954247e-01 5.317820e+00 > Energy of MO: 0 occ -3.510866e+00 -9.553630e+01 > Energy of MO: 1 occ -3.060779e+00 -8.328870e+01 > Energy of MO: 2 occ -2.763716e+00 -7.520515e+01 > Energy of MO: 3 occ -2.759958e+00 -7.510288e+01 > Energy of MO: 4 occ -2.665446e+00 -7.253106e+01 > Energy of MO: 5 occ -2.599689e+00 -7.074169e+01 > Energy of MO: 6 occ -2.543237e+00 -6.920555e+01 > Energy of MO: 7 unocc -2.479157e+00 -6.746183e+01 > Energy of MO: 8 unocc -2.444566e+00 -6.652057e+01 > Energy of MO: 9 unocc -2.441271e+00 -6.643089e+01 > Energy of MO: 10 unocc -2.388704e+00 -6.500047e+01 > Energy of MO: 11 unocc -2.036617e+00 -5.541961e+01 > Energy of MO: 12 unocc -1.967109e+00 -5.352819e+01 > Energy of MO: 13 unocc -1.951679e+00 -5.310830e+01 < Electronic energy(SCF): -1.229899e+01 -3.346753e+02 > Electronic energy(SCF): 3.735160e+00 1.016397e+02 < Core repulsion energy: 2.185793e+01 5.947892e+02 > Core repulsion energy: 2.182824e+01 5.939814e+02 < Total Dipole moment(SCF): -2.908675e-02 -3.824535e-02 -3.158499e-02 5.750093e-02 -7.393115e-02 -9.721001e-02 -8.028105e-02 1.461528e-01 > Total Dipole moment(SCF): 6.785515e+00 -1.326588e-01 -4.078247e-02 6.786934e+00 1.724706e+01 -3.371851e-01 -1.036587e-01 1.725067e+01 < Electronic Dipole moment(SCF): 3.338624e-02 -1.878286e-02 2.593160e-02 4.625889e-02 8.485937e-02 -4.774127e-02 6.591158e-02 1.175784e-01 > Electronic Dipole moment(SCF): 6.833879e+00 -1.238995e-01 -1.691835e-03 6.835002e+00 1.736999e+01 -3.149212e-01 -4.300217e-03 1.737285e+01 < Core Dipole moment: -6.247298e-02 -1.946250e-02 -5.751659e-02 8.711958e-02 -1.587905e-01 -4.946874e-02 -1.461926e-01 2.214359e-01 > Core Dipole moment: -4.836396e-02 -8.759265e-03 -3.909064e-02 6.280028e-02 -1.229290e-01 -2.226384e-02 -9.935851e-02 1.596224e-01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.706895e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.667492e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.070032e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.663015e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.915362e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.911343e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.975153e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.208966e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -8.080446e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.549995e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 > > Davidson iter=10 > > Davidson iter=11 > Dimension of the expansion vectors reaches to the dimension of the CIS-matrix. > Hence, we go to the Direct-CIS. > ====== DONE: Davidson-CIS ===== < Davidson for PM3/PDDG-CIS met convergence criterion(^^b > ====== START: Direct-CIS ===== < ====== DONE: Davidson-CIS ===== > ====== DONE: Direct-CIS ===== < Excitation energies: 1 2.777796e-01 7.558828e+00 -6.164675e-01 (6 -> 9) < Excitation energies: 2 2.792176e-01 7.597958e+00 8.901645e-01 (6 -> 7) < Excitation energies: 3 2.825033e-01 7.687368e+00 8.885402e-01 (5 -> 7) < Excitation energies: 4 2.906579e-01 7.909269e+00 8.426255e-01 (6 -> 8) > Excitation energies: 1 -5.235941e-02 -1.424783e+00 7.710986e-03 (6 -> 7) > Excitation energies: 2 -3.399526e-02 -9.250654e-01 2.041561e-02 (6 -> 7) > Excitation energies: 3 -1.962548e-02 -5.340408e-01 2.581472e-02 (6 -> 8) > Excitation energies: 4 2.528965e-02 6.881720e-01 9.786533e-01 (6 -> 7) < Total dipole moment: 0 -2.908675e-02 -3.824535e-02 -3.158499e-02 5.750093e-02 -7.393115e-02 -9.721001e-02 -8.028105e-02 1.461528e-01 < Total dipole moment: 1 -2.437215e-02 -2.300992e-02 1.584683e-02 3.707533e-02 -6.194783e-02 -5.848539e-02 4.027864e-02 9.423610e-02 < Total dipole moment: 2 -2.209244e-02 -3.703624e-02 -1.566229e-02 4.588100e-02 -5.615339e-02 -9.413674e-02 -3.980958e-02 1.166179e-01 < Total dipole moment: 3 -1.046797e-01 -4.933309e-02 -4.967262e-02 1.259324e-01 -2.660693e-01 -1.253922e-01 -1.262552e-01 3.200882e-01 < Total dipole moment: 4 9.041246e-02 -7.029687e-02 -9.207038e-02 1.469456e-01 2.298056e-01 -1.786769e-01 -2.340196e-01 3.734986e-01 > Total dipole moment: 0 6.785515e+00 -1.326588e-01 -4.078247e-02 6.786934e+00 1.724706e+01 -3.371851e-01 -1.036587e-01 1.725067e+01 > Total dipole moment: 1 6.785585e+00 -1.326592e-01 -4.078181e-02 6.787005e+00 1.724724e+01 -3.371862e-01 -1.036570e-01 1.725085e+01 > Total dipole moment: 2 6.786028e+00 -1.326623e-01 -4.077790e-02 6.787447e+00 1.724837e+01 -3.371941e-01 -1.036471e-01 1.725197e+01 > Total dipole moment: 3 6.786347e+00 -1.326769e-01 -4.078634e-02 6.787766e+00 1.724918e+01 -3.372312e-01 -1.036686e-01 1.725278e+01 > Total dipole moment: 4 7.923491e+00 -1.398412e-01 -3.004295e-02 7.924782e+00 2.013951e+01 -3.554410e-01 -7.636157e-02 2.014279e+01 < Electronic dipole moment: 0 3.338624e-02 -1.878286e-02 2.593160e-02 4.625889e-02 8.485937e-02 -4.774127e-02 6.591158e-02 1.175784e-01 < Electronic dipole moment: 1 3.810084e-02 -3.547421e-03 7.336342e-02 8.274328e-02 9.684269e-02 -9.016648e-03 1.864713e-01 2.103125e-01 < Electronic dipole moment: 2 4.038054e-02 -1.757374e-02 4.185430e-02 6.075531e-02 1.026371e-01 -4.466800e-02 1.063830e-01 1.544246e-01 < Electronic dipole moment: 3 -4.220671e-02 -2.987059e-02 7.843974e-03 5.229901e-02 -1.072788e-01 -7.592349e-02 1.993740e-02 1.329309e-01 < Electronic dipole moment: 4 1.528854e-01 -5.083437e-02 -3.455379e-02 1.647788e-01 3.885961e-01 -1.292081e-01 -8.782699e-02 4.188261e-01 > Electronic dipole moment: 0 6.833879e+00 -1.238995e-01 -1.691835e-03 6.835002e+00 1.736999e+01 -3.149212e-01 -4.300217e-03 1.737285e+01 > Electronic dipole moment: 1 6.833949e+00 -1.239000e-01 -1.691168e-03 6.835073e+00 1.737017e+01 -3.149224e-01 -4.298522e-03 1.737303e+01 > Electronic dipole moment: 2 6.834392e+00 -1.239031e-01 -1.687263e-03 6.835515e+00 1.737130e+01 -3.149302e-01 -4.288596e-03 1.737415e+01 > Electronic dipole moment: 3 6.834711e+00 -1.239177e-01 -1.695700e-03 6.835834e+00 1.737211e+01 -3.149673e-01 -4.310041e-03 1.737496e+01 > Electronic dipole moment: 4 7.971855e+00 -1.310820e-01 9.047689e-03 7.972937e+00 2.026244e+01 -3.331772e-01 2.299694e-02 2.026519e+01 < Transition dipole moment: 0 -> 1 -1.734239e-01 -2.567870e-01 -2.771412e-01 4.157194e-01 -4.407996e-01 -6.526875e-01 -7.044227e-01 1.056654e+00 < Transition dipole moment: 0 -> 2 1.171051e-03 -1.420366e-01 -1.268077e+00 1.276008e+00 2.976515e-03 -3.610211e-01 -3.223132e+00 3.243289e+00 < Transition dipole moment: 0 -> 3 8.234242e-02 1.278475e+00 -2.120916e-01 1.298561e+00 2.092936e-01 3.249559e+00 -5.390831e-01 3.300613e+00 < Transition dipole moment: 0 -> 4 1.091284e-03 -1.092933e-01 -1.461116e-01 1.824687e-01 2.773768e-03 -2.777959e-01 -3.713788e-01 4.637893e-01 > Transition dipole moment: 0 -> 1 -8.513031e-03 7.679841e-05 -7.311299e-05 8.513692e-03 -2.163797e-02 1.952021e-04 -1.858347e-04 2.163965e-02 > Transition dipole moment: 0 -> 2 -2.248418e-02 2.407886e-05 -7.244919e-04 2.249587e-02 -5.714911e-02 6.120237e-05 -1.841475e-03 5.717880e-02 > Transition dipole moment: 0 -> 3 -6.734085e-03 -5.780941e-04 -3.652408e-03 7.682590e-03 -1.711634e-02 -1.469369e-03 -9.283498e-03 1.952720e-02 > Transition dipole moment: 0 -> 4 -1.080583e+00 1.020000e-02 -1.184993e-02 1.080696e+00 -2.746568e+00 2.592581e-02 -3.011951e-02 2.746856e+00 < Energy of MO: 0 occ -1.296110e+00 -3.526923e+01 < Energy of MO: 1 occ -8.481301e-01 -2.307898e+01 < Energy of MO: 2 occ -5.675557e-01 -1.544410e+01 < Energy of MO: 3 occ -5.620045e-01 -1.529304e+01 < Energy of MO: 4 occ -5.007467e-01 -1.362612e+01 < Energy of MO: 5 occ -4.374403e-01 -1.190345e+01 < Energy of MO: 6 occ -4.308051e-01 -1.172290e+01 < Energy of MO: 7 unocc 1.406749e-01 3.827990e+00 < Energy of MO: 8 unocc 1.507387e-01 4.101843e+00 < Energy of MO: 9 unocc 1.605324e-01 4.368343e+00 < Energy of MO: 10 unocc 1.654776e-01 4.502911e+00 < Energy of MO: 11 unocc 1.799584e-01 4.896958e+00 < Energy of MO: 12 unocc 1.897717e-01 5.163993e+00 < Energy of MO: 13 unocc 1.963974e-01 5.344287e+00 > Energy of MO: 0 occ -3.509104e+00 -9.548835e+01 > Energy of MO: 1 occ -3.062417e+00 -8.333327e+01 > Energy of MO: 2 occ -2.761778e+00 -7.515241e+01 > Energy of MO: 3 occ -2.760676e+00 -7.512243e+01 > Energy of MO: 4 occ -2.666263e+00 -7.255330e+01 > Energy of MO: 5 occ -2.600778e+00 -7.077134e+01 > Energy of MO: 6 occ -2.542209e+00 -6.917757e+01 > Energy of MO: 7 unocc -2.479065e+00 -6.745934e+01 > Energy of MO: 8 unocc -2.442650e+00 -6.646842e+01 > Energy of MO: 9 unocc -2.442536e+00 -6.646532e+01 > Energy of MO: 10 unocc -2.389526e+00 -6.502282e+01 > Energy of MO: 11 unocc -2.039805e+00 -5.550637e+01 > Energy of MO: 12 unocc -1.971094e+00 -5.363662e+01 > Energy of MO: 13 unocc -1.951516e+00 -5.310387e+01 < Electronic energy(SCF): -1.229884e+01 -3.346712e+02 > Electronic energy(SCF): 3.746244e+00 1.019413e+02 < Core repulsion energy: 2.184397e+01 5.944094e+02 > Core repulsion energy: 2.180835e+01 5.934401e+02 < Total Dipole moment(SCF): 5.443769e-03 -1.373984e-02 -1.813795e-02 2.339665e-02 1.383668e-02 -3.492320e-02 -4.610209e-02 5.946837e-02 > Total Dipole moment(SCF): 6.842365e+00 -1.659892e-01 -2.413349e-02 6.844420e+00 1.739156e+01 -4.219026e-01 -6.134121e-02 1.739678e+01 < Electronic Dipole moment(SCF): 5.504455e-03 -6.141377e-03 -1.296338e-02 1.536440e-02 1.399093e-02 -1.560983e-02 -3.294964e-02 3.905243e-02 > Electronic Dipole moment(SCF): 6.847543e+00 -1.568026e-01 -1.787045e-02 6.849362e+00 1.740472e+01 -3.985524e-01 -4.542217e-02 1.740934e+01 < Core Dipole moment: -6.068681e-05 -7.598465e-03 -5.174570e-03 9.193287e-03 -1.542505e-04 -1.931338e-02 -1.315245e-02 2.336701e-02 > Core Dipole moment: -5.178736e-03 -9.186668e-03 -6.263033e-03 1.226539e-02 -1.316304e-02 -2.335019e-02 -1.591904e-02 3.117551e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.684545e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.688923e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.282800e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.726247e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.839665e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.868064e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.763561e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.254340e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -8.039834e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.553180e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 > > Davidson iter=11 > Dimension of the expansion vectors reaches to the dimension of the CIS-matrix. > Hence, we go to the Direct-CIS. > ====== DONE: Davidson-CIS ===== < Davidson for PM3/PDDG-CIS met convergence criterion(^^b > ====== START: Direct-CIS ===== < ====== DONE: Davidson-CIS ===== > ====== DONE: Direct-CIS ===== < Excitation energies: 1 2.779700e-01 7.564010e+00 6.417036e-01 (6 -> 9) < Excitation energies: 2 2.786123e-01 7.581488e+00 8.814727e-01 (6 -> 7) < Excitation energies: 3 2.832476e-01 7.707621e+00 8.987841e-01 (5 -> 7) < Excitation energies: 4 2.893191e-01 7.872836e+00 8.724856e-01 (6 -> 8) > Excitation energies: 1 -5.235164e-02 -1.424572e+00 6.000125e-04 (6 -> 7) > Excitation energies: 2 -3.206372e-02 -8.725051e-01 2.401489e-02 (6 -> 7) > Excitation energies: 3 -2.113603e-02 -5.751452e-01 1.664840e-02 (6 -> 9) > Excitation energies: 4 2.529988e-02 6.884502e-01 9.784206e-01 (6 -> 7) < Total dipole moment: 0 5.443769e-03 -1.373984e-02 -1.813795e-02 2.339665e-02 1.383668e-02 -3.492320e-02 -4.610209e-02 5.946837e-02 < Total dipole moment: 1 1.044862e-02 -9.522467e-03 5.006487e-04 1.414573e-02 2.655774e-02 -2.420370e-02 1.272522e-03 3.595486e-02 < Total dipole moment: 2 3.041936e-02 -1.507213e-02 -1.560194e-02 3.736210e-02 7.731831e-02 -3.830955e-02 -3.965617e-02 9.496502e-02 < Total dipole moment: 3 -2.213259e-02 -1.217490e-02 -2.699350e-02 3.696930e-02 -5.625544e-02 -3.094553e-02 -6.861066e-02 9.396660e-02 < Total dipole moment: 4 1.986953e-02 -2.302058e-02 -4.262333e-02 5.235927e-02 5.050331e-02 -5.851248e-02 -1.083377e-01 1.330840e-01 > Total dipole moment: 0 6.842365e+00 -1.659892e-01 -2.413349e-02 6.844420e+00 1.739156e+01 -4.219026e-01 -6.134121e-02 1.739678e+01 > Total dipole moment: 1 6.842365e+00 -1.659892e-01 -2.413348e-02 6.844421e+00 1.739156e+01 -4.219026e-01 -6.134121e-02 1.739679e+01 > Total dipole moment: 2 6.843084e+00 -1.660022e-01 -2.413304e-02 6.845139e+00 1.739339e+01 -4.219357e-01 -6.134007e-02 1.739861e+01 > Total dipole moment: 3 6.843111e+00 -1.660047e-01 -2.413726e-02 6.845166e+00 1.739346e+01 -4.219419e-01 -6.135080e-02 1.739868e+01 > Total dipole moment: 4 7.976654e+00 -1.864818e-01 -2.315915e-02 7.978867e+00 2.027464e+01 -4.739895e-01 -5.886469e-02 2.028026e+01 < Electronic dipole moment: 0 5.504455e-03 -6.141377e-03 -1.296338e-02 1.536440e-02 1.399093e-02 -1.560983e-02 -3.294964e-02 3.905243e-02 < Electronic dipole moment: 1 1.050930e-02 -1.924002e-03 5.675219e-03 1.209774e-02 2.671199e-02 -4.890325e-03 1.442497e-02 3.074939e-02 < Electronic dipole moment: 2 3.048004e-02 -7.473668e-03 -1.042737e-02 3.306991e-02 7.747256e-02 -1.899617e-02 -2.650372e-02 8.405533e-02 < Electronic dipole moment: 3 -2.207190e-02 -4.576439e-03 -2.181894e-02 3.137162e-02 -5.610119e-02 -1.163215e-02 -5.545821e-02 7.973872e-02 < Electronic dipole moment: 4 1.993022e-02 -1.542211e-02 -3.744876e-02 4.513829e-02 5.065756e-02 -3.919910e-02 -9.518528e-02 1.147301e-01 > Electronic dipole moment: 0 6.847543e+00 -1.568026e-01 -1.787045e-02 6.849362e+00 1.740472e+01 -3.985524e-01 -4.542217e-02 1.740934e+01 > Electronic dipole moment: 1 6.847544e+00 -1.568026e-01 -1.787045e-02 6.849362e+00 1.740472e+01 -3.985525e-01 -4.542217e-02 1.740935e+01 > Electronic dipole moment: 2 6.848262e+00 -1.568156e-01 -1.787000e-02 6.850081e+00 1.740655e+01 -3.985855e-01 -4.542103e-02 1.741117e+01 > Electronic dipole moment: 3 6.848289e+00 -1.568180e-01 -1.787422e-02 6.850108e+00 1.740662e+01 -3.985917e-01 -4.543176e-02 1.741124e+01 > Electronic dipole moment: 4 7.981832e+00 -1.772951e-01 -1.689611e-02 7.983819e+00 2.028780e+01 -4.506393e-01 -4.294565e-02 2.029285e+01 < Transition dipole moment: 0 -> 1 -1.726870e-01 -2.817948e-01 -3.650046e-01 4.923996e-01 -4.389265e-01 -7.162510e-01 -9.277492e-01 1.251555e+00 < Transition dipole moment: 0 -> 2 1.288256e-02 8.345982e-02 1.258394e+00 1.261225e+00 3.274420e-02 2.121337e-01 3.198520e+00 3.205714e+00 < Transition dipole moment: 0 -> 3 1.518364e-01 1.280771e+00 -1.611941e-01 1.299774e+00 3.859296e-01 3.255396e+00 -4.097146e-01 3.303696e+00 < Transition dipole moment: 0 -> 4 -1.849455e-03 1.971116e-02 3.448738e-02 3.976594e-02 -4.700846e-03 5.010078e-02 8.765819e-02 1.010749e-01 > Transition dipole moment: 0 -> 1 -6.624053e-04 1.661197e-05 2.335248e-06 6.626177e-04 -1.683667e-03 4.222341e-05 5.935608e-06 1.684206e-03 > Transition dipole moment: 0 -> 2 -2.611074e-02 -1.452730e-04 -1.667563e-04 2.611168e-02 -6.636690e-02 -3.692471e-04 -4.238522e-04 6.636928e-02 > Transition dipole moment: 0 -> 3 -1.159503e-02 -1.089430e-03 -2.838935e-03 1.198713e-02 -2.947164e-02 -2.769055e-03 -7.215854e-03 3.046824e-02 > Transition dipole moment: 0 -> 4 -1.081409e+00 2.932443e-02 -4.041637e-04 1.081807e+00 -2.748668e+00 7.453528e-02 -1.027282e-03 2.749679e+00 < Beads kinetic 3.839799e-05 1.044871e-03 < Beads harmonic 1.657381e-04 4.509999e-03 > Beads kinetic 5.571880e-02 1.516198e+00 > Beads harmonic 7.016207e-05 1.909222e-03 < (inc. core rep.) -3.606216e+01 -9.813091e+02 < Total -3.606196e+01 -9.813036e+02 < Error 1.656701e-10 4.508150e-09 > (inc. core rep.) 1.110808e+01 3.022686e+02 > Total 1.116387e+01 3.037867e+02 > Error 4.430003e-02 1.205475e+00 < Energy of MO: 0 occ -1.295211e+00 -3.524476e+01 < Energy of MO: 1 occ -8.485411e-01 -2.309016e+01 < Energy of MO: 2 occ -5.676341e-01 -1.544623e+01 < Energy of MO: 3 occ -5.617085e-01 -1.528499e+01 < Energy of MO: 4 occ -4.992556e-01 -1.358554e+01 < Energy of MO: 5 occ -4.385323e-01 -1.193317e+01 < Energy of MO: 6 occ -4.310964e-01 -1.173082e+01 < Energy of MO: 7 unocc 1.404713e-01 3.822448e+00 < Energy of MO: 8 unocc 1.504940e-01 4.095182e+00 < Energy of MO: 9 unocc 1.605754e-01 4.369513e+00 < Energy of MO: 10 unocc 1.661494e-01 4.521191e+00 < Energy of MO: 11 unocc 1.793327e-01 4.879930e+00 < Energy of MO: 12 unocc 1.897394e-01 5.163112e+00 < Energy of MO: 13 unocc 1.966479e-01 5.351104e+00 > Energy of MO: 0 occ -3.510469e+00 -9.552550e+01 > Energy of MO: 1 occ -3.062520e+00 -8.333607e+01 > Energy of MO: 2 occ -2.764114e+00 -7.521598e+01 > Energy of MO: 3 occ -2.762519e+00 -7.517257e+01 > Energy of MO: 4 occ -2.667307e+00 -7.258171e+01 > Energy of MO: 5 occ -2.601984e+00 -7.080414e+01 > Energy of MO: 6 occ -2.543628e+00 -6.921618e+01 > Energy of MO: 7 unocc -2.480431e+00 -6.749651e+01 > Energy of MO: 8 unocc -2.445241e+00 -6.653894e+01 > Energy of MO: 9 unocc -2.443269e+00 -6.648527e+01 > Energy of MO: 10 unocc -2.390565e+00 -6.505111e+01 > Energy of MO: 11 unocc -2.040782e+00 -5.553294e+01 > Energy of MO: 12 unocc -1.972177e+00 -5.366609e+01 > Energy of MO: 13 unocc -1.950996e+00 -5.308971e+01 < Electronic energy(SCF): -1.229847e+01 -3.346612e+02 > Electronic energy(SCF): 3.757606e+00 1.022505e+02 < Core repulsion energy: 2.183416e+01 5.941426e+02 > Core repulsion energy: 2.180045e+01 5.932252e+02 < Total Dipole moment(SCF): -4.132219e-02 -3.768612e-02 -9.722949e-03 5.676534e-02 -1.050306e-01 -9.578859e-02 -2.471328e-02 1.442831e-01 > Total Dipole moment(SCF): 6.804309e+00 -1.791420e-01 -2.339723e-02 6.806707e+00 1.729483e+01 -4.553337e-01 -5.946985e-02 1.730093e+01 < Electronic Dipole moment(SCF): -1.087229e-02 -8.896288e-03 2.357307e-03 1.424456e-02 -2.763461e-02 -2.261211e-02 5.991677e-03 3.620607e-02 > Electronic Dipole moment(SCF): 6.845372e+00 -1.626788e-01 -1.324822e-02 6.847317e+00 1.739920e+01 -4.134884e-01 -3.367361e-02 1.740415e+01 < Core Dipole moment: -3.044990e-02 -2.878983e-02 -1.208026e-02 4.361174e-02 -7.739595e-02 -7.317647e-02 -3.070495e-02 1.108500e-01 > Core Dipole moment: -4.106276e-02 -1.646321e-02 -1.014902e-02 4.538932e-02 -1.043712e-01 -4.184531e-02 -2.579624e-02 1.153682e-01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.699451e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.687812e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.322439e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.631348e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.880185e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.908642e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.795427e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.334588e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -7.991752e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.554927e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 > > Davidson iter=11 > Dimension of the expansion vectors reaches to the dimension of the CIS-matrix. > Hence, we go to the Direct-CIS. > ====== DONE: Davidson-CIS ===== < Davidson for PM3/PDDG-CIS met convergence criterion(^^b > ====== START: Direct-CIS ===== < ====== DONE: Davidson-CIS ===== > ====== DONE: Direct-CIS ===== < Excitation energies: 1 2.783862e-01 7.575333e+00 -6.015385e-01 (6 -> 9) < Excitation energies: 2 2.786751e-01 7.583195e+00 7.886998e-01 (6 -> 7) < Excitation energies: 3 2.840369e-01 7.729100e+00 8.977710e-01 (5 -> 7) < Excitation energies: 4 2.894050e-01 7.875175e+00 8.658042e-01 (6 -> 8) > Excitation energies: 1 -5.224185e-02 -1.421585e+00 3.688325e-04 (6 -> 7) > Excitation energies: 2 -3.291160e-02 -8.955775e-01 3.552735e-02 (6 -> 7) > Excitation energies: 3 -2.028048e-02 -5.518644e-01 3.313128e-02 (6 -> 8) > Excitation energies: 4 2.561230e-02 6.969518e-01 9.781339e-01 (6 -> 7) < Total dipole moment: 0 -4.132219e-02 -3.768612e-02 -9.722949e-03 5.676534e-02 -1.050306e-01 -9.578859e-02 -2.471328e-02 1.442831e-01 < Total dipole moment: 1 -3.879080e-02 -2.782916e-02 1.053916e-02 4.889031e-02 -9.859640e-02 -7.073468e-02 2.678787e-02 1.242668e-01 < Total dipole moment: 2 -2.860682e-02 -2.982542e-02 -3.121132e-03 4.144451e-02 -7.271131e-02 -7.580866e-02 -7.933129e-03 1.053415e-01 < Total dipole moment: 3 -1.182440e-01 -4.306619e-02 -1.909174e-02 1.272825e-01 -3.005462e-01 -1.094634e-01 -4.852636e-02 3.235198e-01 < Total dipole moment: 4 3.888519e-02 -7.262702e-02 -3.001400e-02 8.767886e-02 9.883631e-02 -1.845995e-01 -7.628799e-02 2.228575e-01 > Total dipole moment: 0 6.804309e+00 -1.791420e-01 -2.339723e-02 6.806707e+00 1.729483e+01 -4.553337e-01 -5.946985e-02 1.730093e+01 > Total dipole moment: 1 6.804309e+00 -1.791420e-01 -2.339723e-02 6.806707e+00 1.729483e+01 -4.553337e-01 -5.946985e-02 1.730093e+01 > Total dipole moment: 2 6.805794e+00 -1.791635e-01 -2.339514e-02 6.808192e+00 1.729861e+01 -4.553883e-01 -5.946452e-02 1.730470e+01 > Total dipole moment: 3 6.805775e+00 -1.791824e-01 -2.341123e-02 6.808173e+00 1.729856e+01 -4.554363e-01 -5.950543e-02 1.730465e+01 > Total dipole moment: 4 7.928204e+00 -1.954068e-01 -2.180593e-02 7.930641e+00 2.015149e+01 -4.966747e-01 -5.542516e-02 2.015768e+01 < Electronic dipole moment: 0 -1.087229e-02 -8.896288e-03 2.357307e-03 1.424456e-02 -2.763461e-02 -2.261211e-02 5.991677e-03 3.620607e-02 < Electronic dipole moment: 1 -8.340896e-03 9.606769e-04 2.261941e-02 2.412740e-02 -2.120045e-02 2.441798e-03 5.749283e-02 6.132574e-02 < Electronic dipole moment: 2 1.843080e-03 -1.035583e-03 8.959123e-03 9.205176e-03 4.684644e-03 -2.632189e-03 2.277183e-02 2.339723e-02 < Electronic dipole moment: 3 -8.779406e-02 -1.427636e-02 -7.011481e-03 8.922316e-02 -2.231503e-01 -3.628689e-02 -1.782141e-02 2.267827e-01 < Electronic dipole moment: 4 6.933509e-02 -4.383718e-02 -1.793374e-02 8.396828e-02 1.762323e-01 -1.114230e-01 -4.558304e-02 2.134261e-01 > Electronic dipole moment: 0 6.845372e+00 -1.626788e-01 -1.324822e-02 6.847317e+00 1.739920e+01 -4.134884e-01 -3.367361e-02 1.740415e+01 > Electronic dipole moment: 1 6.845372e+00 -1.626788e-01 -1.324822e-02 6.847317e+00 1.739920e+01 -4.134884e-01 -3.367361e-02 1.740415e+01 > Electronic dipole moment: 2 6.846856e+00 -1.627003e-01 -1.324612e-02 6.848802e+00 1.740298e+01 -4.135430e-01 -3.366829e-02 1.740792e+01 > Electronic dipole moment: 3 6.846837e+00 -1.627192e-01 -1.326222e-02 6.848784e+00 1.740293e+01 -4.135910e-01 -3.370920e-02 1.740787e+01 > Electronic dipole moment: 4 7.969266e+00 -1.789436e-01 -1.165691e-02 7.971284e+00 2.025586e+01 -4.548294e-01 -2.962892e-02 2.026099e+01 < Transition dipole moment: 0 -> 1 1.600986e-01 3.061730e-01 6.909100e-01 7.724830e-01 4.069301e-01 7.782142e-01 1.756118e+00 1.963456e+00 < Transition dipole moment: 0 -> 2 1.667249e-02 6.992651e-02 1.087102e+00 1.089477e+00 4.237725e-02 1.777355e-01 2.763139e+00 2.769174e+00 < Transition dipole moment: 0 -> 3 1.723332e-01 1.275559e+00 -2.328039e-01 1.308032e+00 4.380275e-01 3.242149e+00 -5.917286e-01 3.324686e+00 < Transition dipole moment: 0 -> 4 9.333312e-03 3.220903e-02 1.257701e-01 1.301639e-01 2.372292e-02 8.186719e-02 3.196758e-01 3.308438e-01 > Transition dipole moment: 0 -> 1 -4.095606e-04 7.180953e-06 9.698721e-07 4.096247e-04 -1.040999e-03 1.825217e-05 2.465170e-06 1.041162e-03 > Transition dipole moment: 0 -> 2 -3.940620e-02 6.579396e-04 -8.177342e-05 3.941178e-02 -1.001606e-01 1.672316e-03 -2.078474e-04 1.001748e-01 > Transition dipole moment: 0 -> 3 -1.257660e-02 5.595529e-05 -4.566470e-03 1.338008e-02 -3.196652e-02 1.422242e-04 -1.160681e-02 3.400878e-02 > Transition dipole moment: 0 -> 4 -1.086565e+00 1.946511e-02 -2.020372e-03 1.086741e+00 -2.761772e+00 4.947539e-02 -5.135274e-03 2.762220e+00 < Energy of MO: 0 occ -1.297309e+00 -3.530184e+01 < Energy of MO: 1 occ -8.478205e-01 -2.307056e+01 < Energy of MO: 2 occ -5.670775e-01 -1.543109e+01 < Energy of MO: 3 occ -5.634297e-01 -1.533183e+01 < Energy of MO: 4 occ -5.010085e-01 -1.363324e+01 < Energy of MO: 5 occ -4.362251e-01 -1.187038e+01 < Energy of MO: 6 occ -4.318159e-01 -1.175040e+01 < Energy of MO: 7 unocc 1.407323e-01 3.829550e+00 < Energy of MO: 8 unocc 1.507094e-01 4.101045e+00 < Energy of MO: 9 unocc 1.614897e-01 4.394395e+00 < Energy of MO: 10 unocc 1.651114e-01 4.492945e+00 < Energy of MO: 11 unocc 1.794643e-01 4.883510e+00 < Energy of MO: 12 unocc 1.913540e-01 5.207050e+00 < Energy of MO: 13 unocc 1.954195e-01 5.317679e+00 > Energy of MO: 0 occ -3.506586e+00 -9.541982e+01 > Energy of MO: 1 occ -3.057554e+00 -8.320094e+01 > Energy of MO: 2 occ -2.760767e+00 -7.512489e+01 > Energy of MO: 3 occ -2.757022e+00 -7.502298e+01 > Energy of MO: 4 occ -2.662453e+00 -7.244960e+01 > Energy of MO: 5 occ -2.596638e+00 -7.065869e+01 > Energy of MO: 6 occ -2.540397e+00 -6.912829e+01 > Energy of MO: 7 unocc -2.476497e+00 -6.738944e+01 > Energy of MO: 8 unocc -2.441629e+00 -6.644065e+01 > Energy of MO: 9 unocc -2.438338e+00 -6.635109e+01 > Energy of MO: 10 unocc -2.385536e+00 -6.491427e+01 > Energy of MO: 11 unocc -2.033236e+00 -5.532761e+01 > Energy of MO: 12 unocc -1.963775e+00 -5.343747e+01 > Energy of MO: 13 unocc -1.948276e+00 -5.301572e+01 < Electronic energy(SCF): -1.229899e+01 -3.346753e+02 > Electronic energy(SCF): 3.709298e+00 1.009360e+02 < Core repulsion energy: 2.185776e+01 5.947848e+02 > Core repulsion energy: 2.180733e+01 5.934124e+02 < Total Dipole moment(SCF): -2.900472e-02 -3.817842e-02 -3.152648e-02 5.738279e-02 -7.372267e-02 -9.703988e-02 -8.013233e-02 1.458525e-01 > Total Dipole moment(SCF): 6.800527e+00 -1.331006e-01 -4.056442e-02 6.801950e+00 1.728522e+01 -3.383080e-01 -1.031045e-01 1.728884e+01 < Electronic Dipole moment(SCF): 3.342589e-02 -1.875322e-02 2.596722e-02 4.629546e-02 8.496016e-02 -4.766594e-02 6.600211e-02 1.176714e-01 > Electronic Dipole moment(SCF): 6.850249e+00 -1.242323e-01 -1.463953e-03 6.851376e+00 1.741160e+01 -3.157670e-01 -3.720999e-03 1.741446e+01 < Core Dipole moment: -6.243062e-02 -1.942520e-02 -5.749370e-02 8.706575e-02 -1.586828e-01 -4.937395e-02 -1.461344e-01 2.212991e-01 > Core Dipole moment: -4.972261e-02 -8.868286e-03 -3.910047e-02 6.387355e-02 -1.263823e-01 -2.254094e-02 -9.938350e-02 1.623504e-01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.706790e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.667408e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.069850e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.662572e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.915146e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.911006e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.974818e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.208590e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -8.157965e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.552557e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 > > Davidson iter=10 > > Davidson iter=11 > Dimension of the expansion vectors reaches to the dimension of the CIS-matrix. > Hence, we go to the Direct-CIS. > ====== DONE: Davidson-CIS ===== < Davidson for PM3/PDDG-CIS met convergence criterion(^^b > ====== START: Direct-CIS ===== < ====== DONE: Davidson-CIS ===== > ====== DONE: Direct-CIS ===== < Excitation energies: 1 2.777742e-01 7.558680e+00 -6.164600e-01 (6 -> 9) < Excitation energies: 2 2.792119e-01 7.597804e+00 8.899875e-01 (6 -> 7) < Excitation energies: 3 2.824961e-01 7.687171e+00 8.885910e-01 (5 -> 7) < Excitation energies: 4 2.906535e-01 7.909148e+00 8.426603e-01 (6 -> 8) > Excitation energies: 1 -5.223275e-02 -1.421337e+00 7.719129e-03 (6 -> 7) > Excitation energies: 2 -3.345863e-02 -9.104629e-01 2.092735e-02 (6 -> 7) > Excitation energies: 3 -1.994574e-02 -5.427557e-01 2.735386e-02 (6 -> 8) > Excitation energies: 4 2.503258e-02 6.811766e-01 9.788102e-01 (6 -> 7) < Total dipole moment: 0 -2.900472e-02 -3.817842e-02 -3.152648e-02 5.738279e-02 -7.372267e-02 -9.703988e-02 -8.013233e-02 1.458525e-01 < Total dipole moment: 1 -2.428844e-02 -2.294134e-02 1.590163e-02 3.700129e-02 -6.173506e-02 -5.831109e-02 4.041792e-02 9.404791e-02 < Total dipole moment: 2 -2.193337e-02 -3.694548e-02 -1.561684e-02 4.571572e-02 -5.574908e-02 -9.390606e-02 -3.969406e-02 1.161978e-01 < Total dipole moment: 3 -1.045491e-01 -4.925856e-02 -4.959824e-02 1.257653e-01 -2.657373e-01 -1.252028e-01 -1.260662e-01 3.196635e-01 < Total dipole moment: 4 9.041727e-02 -7.022216e-02 -9.197840e-02 1.468552e-01 2.298178e-01 -1.784870e-01 -2.337858e-01 3.732688e-01 > Total dipole moment: 0 6.800527e+00 -1.331006e-01 -4.056442e-02 6.801950e+00 1.728522e+01 -3.383080e-01 -1.031045e-01 1.728884e+01 > Total dipole moment: 1 6.800598e+00 -1.331010e-01 -4.056375e-02 6.802021e+00 1.728540e+01 -3.383091e-01 -1.031028e-01 1.728902e+01 > Total dipole moment: 2 6.801068e+00 -1.331044e-01 -4.055956e-02 6.802492e+00 1.728659e+01 -3.383176e-01 -1.030921e-01 1.729021e+01 > Total dipole moment: 3 6.801459e+00 -1.331210e-01 -4.056869e-02 6.802883e+00 1.728759e+01 -3.383598e-01 -1.031153e-01 1.729121e+01 > Total dipole moment: 4 7.945732e+00 -1.404860e-01 -2.972113e-02 7.947030e+00 2.019604e+01 -3.570798e-01 -7.554359e-02 2.019934e+01 < Electronic dipole moment: 0 3.342589e-02 -1.875322e-02 2.596722e-02 4.629546e-02 8.496016e-02 -4.766594e-02 6.600211e-02 1.176714e-01 < Electronic dipole moment: 1 3.814218e-02 -3.516142e-03 7.339533e-02 8.278927e-02 9.694776e-02 -8.937144e-03 1.865524e-01 2.104294e-01 < Electronic dipole moment: 2 4.049724e-02 -1.752028e-02 4.187686e-02 6.083304e-02 1.029337e-01 -4.453211e-02 1.064404e-01 1.546222e-01 < Electronic dipole moment: 3 -4.211845e-02 -2.983335e-02 7.895454e-03 5.221428e-02 -1.070545e-01 -7.582884e-02 2.006825e-02 1.327155e-01 < Electronic dipole moment: 4 1.528479e-01 -5.079695e-02 -3.448470e-02 1.647179e-01 3.885007e-01 -1.291130e-01 -8.765139e-02 4.186713e-01 > Electronic dipole moment: 0 6.850249e+00 -1.242323e-01 -1.463953e-03 6.851376e+00 1.741160e+01 -3.157670e-01 -3.720999e-03 1.741446e+01 > Electronic dipole moment: 1 6.850320e+00 -1.242327e-01 -1.463279e-03 6.851447e+00 1.741178e+01 -3.157682e-01 -3.719284e-03 1.741464e+01 > Electronic dipole moment: 2 6.850791e+00 -1.242361e-01 -1.459096e-03 6.851917e+00 1.741298e+01 -3.157766e-01 -3.708653e-03 1.741584e+01 > Electronic dipole moment: 3 6.851182e+00 -1.242527e-01 -1.468220e-03 6.852309e+00 1.741397e+01 -3.158188e-01 -3.731844e-03 1.741683e+01 > Electronic dipole moment: 4 7.995455e+00 -1.316177e-01 9.379340e-03 7.996544e+00 2.032242e+01 -3.345389e-01 2.383991e-02 2.032519e+01 < Transition dipole moment: 0 -> 1 -1.736796e-01 -2.567351e-01 -2.781720e-01 4.164819e-01 -4.414496e-01 -6.525556e-01 -7.070429e-01 1.058592e+00 < Transition dipole moment: 0 -> 2 1.364464e-03 -1.424202e-01 -1.267792e+00 1.275768e+00 3.468122e-03 -3.619961e-01 -3.222407e+00 3.242678e+00 < Transition dipole moment: 0 -> 3 8.219233e-02 1.278509e+00 -2.125885e-01 1.298667e+00 2.089121e-01 3.249647e+00 -5.403461e-01 3.300882e+00 < Transition dipole moment: 0 -> 4 1.067187e-03 -1.092601e-01 -1.460021e-01 1.823610e-01 2.712519e-03 -2.777116e-01 -3.711004e-01 4.635155e-01 > Transition dipole moment: 0 -> 1 -8.487985e-03 7.708614e-05 -7.267040e-05 8.488646e-03 -2.157431e-02 1.959335e-04 -1.847098e-04 2.157599e-02 > Transition dipole moment: 0 -> 2 -2.295714e-02 3.117891e-05 -7.228834e-04 2.296854e-02 -5.835125e-02 7.924890e-05 -1.837387e-03 5.838022e-02 > Transition dipole moment: 0 -> 3 -6.829864e-03 -5.995094e-04 -3.827166e-03 7.851984e-03 -1.735979e-02 -1.523801e-03 -9.727687e-03 1.995776e-02 > Transition dipole moment: 0 -> 4 -1.076435e+00 1.020868e-02 -1.179903e-02 1.076549e+00 -2.736027e+00 2.594788e-02 -2.999015e-02 2.736314e+00 < Energy of MO: 0 occ -1.296100e+00 -3.526897e+01 < Energy of MO: 1 occ -8.481262e-01 -2.307887e+01 < Energy of MO: 2 occ -5.675470e-01 -1.544386e+01 < Energy of MO: 3 occ -5.620012e-01 -1.529295e+01 < Energy of MO: 4 occ -5.007589e-01 -1.362645e+01 < Energy of MO: 5 occ -4.374298e-01 -1.190317e+01 < Energy of MO: 6 occ -4.307999e-01 -1.172276e+01 < Energy of MO: 7 unocc 1.406726e-01 3.827927e+00 < Energy of MO: 8 unocc 1.507399e-01 4.101875e+00 < Energy of MO: 9 unocc 1.605289e-01 4.368248e+00 < Energy of MO: 10 unocc 1.654707e-01 4.502724e+00 < Energy of MO: 11 unocc 1.799618e-01 4.897050e+00 < Energy of MO: 12 unocc 1.897731e-01 5.164029e+00 < Energy of MO: 13 unocc 1.963898e-01 5.344082e+00 > Energy of MO: 0 occ -3.504811e+00 -9.537153e+01 > Energy of MO: 1 occ -3.059163e+00 -8.324471e+01 > Energy of MO: 2 occ -2.758816e+00 -7.507181e+01 > Energy of MO: 3 occ -2.757717e+00 -7.504191e+01 > Energy of MO: 4 occ -2.663241e+00 -7.247107e+01 > Energy of MO: 5 occ -2.597695e+00 -7.068744e+01 > Energy of MO: 6 occ -2.539354e+00 -6.909989e+01 > Energy of MO: 7 unocc -2.476381e+00 -6.738630e+01 > Energy of MO: 8 unocc -2.439701e+00 -6.638816e+01 > Energy of MO: 9 unocc -2.439579e+00 -6.638486e+01 > Energy of MO: 10 unocc -2.386325e+00 -6.493572e+01 > Energy of MO: 11 unocc -2.036392e+00 -5.541349e+01 > Energy of MO: 12 unocc -1.967729e+00 -5.354507e+01 > Energy of MO: 13 unocc -1.948067e+00 -5.301001e+01 < Electronic energy(SCF): -1.229884e+01 -3.346713e+02 > Electronic energy(SCF): 3.720123e+00 1.012305e+02 < Core repulsion energy: 2.184382e+01 5.944055e+02 > Core repulsion energy: 2.178751e+01 5.928729e+02 < Total Dipole moment(SCF): 5.408556e-03 -1.371468e-02 -1.811334e-02 2.335461e-02 1.374718e-02 -3.485924e-02 -4.603952e-02 5.936151e-02 > Total Dipole moment(SCF): 6.857481e+00 -1.667483e-01 -2.429338e-02 6.859552e+00 1.742998e+01 -4.238321e-01 -6.174763e-02 1.743524e+01 < Electronic Dipole moment(SCF): 5.488067e-03 -6.136251e-03 -1.294422e-02 1.534032e-02 1.394928e-02 -1.559680e-02 -3.290093e-02 3.899120e-02 > Electronic Dipole moment(SCF): 6.864004e+00 -1.574006e-01 -1.803434e-02 6.865832e+00 1.744656e+01 -4.000726e-01 -4.583872e-02 1.745121e+01 < Core Dipole moment: -7.951162e-05 -7.578428e-03 -5.169116e-03 9.173803e-03 -2.020984e-04 -1.926245e-02 -1.313859e-02 2.331749e-02 > Core Dipole moment: -6.522852e-03 -9.347686e-03 -6.259044e-03 1.300394e-02 -1.657944e-02 -2.375945e-02 -1.590891e-02 3.305273e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.684462e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.688819e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.282505e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.725837e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.839435e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.867802e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.763232e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.253998e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -8.118050e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.555701e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 > > Davidson iter=11 > Dimension of the expansion vectors reaches to the dimension of the CIS-matrix. > Hence, we go to the Direct-CIS. > ====== DONE: Davidson-CIS ===== < Davidson for PM3/PDDG-CIS met convergence criterion(^^b > ====== START: Direct-CIS ===== < ====== DONE: Davidson-CIS ===== > ====== DONE: Direct-CIS ===== < Excitation energies: 1 2.779646e-01 7.563863e+00 6.415401e-01 (6 -> 9) < Excitation energies: 2 2.786080e-01 7.581369e+00 8.810569e-01 (6 -> 7) < Excitation energies: 3 2.832393e-01 7.707395e+00 8.988240e-01 (5 -> 7) < Excitation energies: 4 2.893171e-01 7.872782e+00 8.724780e-01 (6 -> 8) > Excitation energies: 1 -5.222262e-02 -1.421061e+00 5.941722e-04 (6 -> 7) > Excitation energies: 2 -3.153650e-02 -8.581587e-01 2.449118e-02 (6 -> 7) > Excitation energies: 3 -2.145063e-02 -5.837060e-01 1.845638e-02 (6 -> 9) > Excitation energies: 4 2.504534e-02 6.815238e-01 9.785808e-01 (6 -> 7) < Total dipole moment: 0 5.408556e-03 -1.371468e-02 -1.811334e-02 2.335461e-02 1.374718e-02 -3.485924e-02 -4.603952e-02 5.936151e-02 < Total dipole moment: 1 1.042321e-02 -9.503508e-03 5.013968e-04 1.411423e-02 2.649316e-02 -2.415551e-02 1.274424e-03 3.587479e-02 < Total dipole moment: 2 3.034497e-02 -1.504012e-02 -1.557483e-02 3.727731e-02 7.712924e-02 -3.822817e-02 -3.958728e-02 9.474949e-02 < Total dipole moment: 3 -2.217467e-02 -1.216175e-02 -2.695975e-02 3.696555e-02 -5.636241e-02 -3.091208e-02 -6.852485e-02 9.395708e-02 < Total dipole moment: 4 1.987989e-02 -2.297479e-02 -4.256231e-02 5.229341e-02 5.052964e-02 -5.839609e-02 -1.081826e-01 1.329166e-01 > Total dipole moment: 0 6.857481e+00 -1.667483e-01 -2.429338e-02 6.859552e+00 1.742998e+01 -4.238321e-01 -6.174763e-02 1.743524e+01 > Total dipole moment: 1 6.857482e+00 -1.667483e-01 -2.429338e-02 6.859552e+00 1.742998e+01 -4.238321e-01 -6.174763e-02 1.743525e+01 > Total dipole moment: 2 6.858233e+00 -1.667621e-01 -2.429296e-02 6.860304e+00 1.743189e+01 -4.238671e-01 -6.174657e-02 1.743716e+01 > Total dipole moment: 3 6.858315e+00 -1.667659e-01 -2.429786e-02 6.860385e+00 1.743210e+01 -4.238767e-01 -6.175902e-02 1.743736e+01 > Total dipole moment: 4 7.999229e+00 -1.876581e-01 -2.339963e-02 8.001464e+00 2.033202e+01 -4.769794e-01 -5.947595e-02 2.033770e+01 < Electronic dipole moment: 0 5.488067e-03 -6.136251e-03 -1.294422e-02 1.534032e-02 1.394928e-02 -1.559680e-02 -3.290093e-02 3.899120e-02 < Electronic dipole moment: 1 1.050272e-02 -1.925080e-03 5.670513e-03 1.208999e-02 2.669526e-02 -4.893066e-03 1.441301e-02 3.072969e-02 < Electronic dipole moment: 2 3.042448e-02 -7.461689e-03 -1.040572e-02 3.300917e-02 7.733134e-02 -1.896573e-02 -2.644870e-02 8.390095e-02 < Electronic dipole moment: 3 -2.209516e-02 -4.583318e-03 -2.179063e-02 3.136932e-02 -5.616031e-02 -1.164963e-02 -5.538627e-02 7.973289e-02 < Electronic dipole moment: 4 1.995940e-02 -1.539636e-02 -3.739319e-02 4.509630e-02 5.073174e-02 -3.913365e-02 -9.504403e-02 1.146234e-01 > Electronic dipole moment: 0 6.864004e+00 -1.574006e-01 -1.803434e-02 6.865832e+00 1.744656e+01 -4.000726e-01 -4.583872e-02 1.745121e+01 > Electronic dipole moment: 1 6.864005e+00 -1.574007e-01 -1.803434e-02 6.865833e+00 1.744656e+01 -4.000726e-01 -4.583872e-02 1.745121e+01 > Electronic dipole moment: 2 6.864756e+00 -1.574144e-01 -1.803392e-02 6.866584e+00 1.744847e+01 -4.001077e-01 -4.583766e-02 1.745312e+01 > Electronic dipole moment: 3 6.864838e+00 -1.574182e-01 -1.803882e-02 6.866666e+00 1.744868e+01 -4.001172e-01 -4.585011e-02 1.745333e+01 > Electronic dipole moment: 4 8.005752e+00 -1.783104e-01 -1.714059e-02 8.007756e+00 2.034860e+01 -4.532199e-01 -4.356704e-02 2.035369e+01 < Transition dipole moment: 0 -> 1 -1.729475e-01 -2.816074e-01 -3.670672e-01 4.939149e-01 -4.395888e-01 -7.157749e-01 -9.329921e-01 1.255407e+00 < Transition dipole moment: 0 -> 2 1.251374e-02 8.349994e-02 1.257743e+00 1.260574e+00 3.180677e-02 2.122357e-01 3.196865e+00 3.204060e+00 < Transition dipole moment: 0 -> 3 1.515786e-01 1.280894e+00 -1.615528e-01 1.299909e+00 3.852744e-01 3.255708e+00 -4.106263e-01 3.304041e+00 < Transition dipole moment: 0 -> 4 -1.848757e-03 1.967604e-02 3.451878e-02 3.977575e-02 -4.699072e-03 5.001151e-02 8.773800e-02 1.010999e-01 > Transition dipole moment: 0 -> 1 -6.533584e-04 1.642443e-05 2.334851e-06 6.535690e-04 -1.660672e-03 4.174674e-05 5.934601e-06 1.661207e-03 > Transition dipole moment: 0 -> 2 -2.652620e-02 -1.409534e-04 -1.612850e-04 2.652706e-02 -6.742288e-02 -3.582680e-04 -4.099457e-04 6.742508e-02 > Transition dipole moment: 0 -> 3 -1.141458e-02 -1.069390e-03 -3.050408e-03 1.186344e-02 -2.901298e-02 -2.718120e-03 -7.753365e-03 3.015387e-02 > Transition dipole moment: 0 -> 4 -1.077280e+00 2.924233e-02 -2.997523e-04 1.077677e+00 -2.738174e+00 7.432660e-02 -7.618945e-04 2.739183e+00 < Beads kinetic 6.825489e-05 1.857325e-03 < Beads harmonic 1.654776e-04 4.502911e-03 > Beads kinetic 9.882047e-02 2.689063e+00 > Beads harmonic 7.016489e-05 1.909299e-03 < (inc. core rep.) -3.606219e+01 -9.813099e+02 < Total -3.606196e+01 -9.813036e+02 < Error 3.619363e-10 9.848866e-09 > (inc. core rep.) 1.103033e+01 3.001530e+02 > Total 1.112922e+01 3.028440e+02 > Error 7.894549e-02 2.148233e+00 < Energy of MO: 0 occ -1.295197e+00 -3.524440e+01 < Energy of MO: 1 occ -8.485358e-01 -2.309002e+01 < Energy of MO: 2 occ -5.676256e-01 -1.544600e+01 < Energy of MO: 3 occ -5.616999e-01 -1.528475e+01 < Energy of MO: 4 occ -4.992739e-01 -1.358604e+01 < Energy of MO: 5 occ -4.385205e-01 -1.193284e+01 < Energy of MO: 6 occ -4.310856e-01 -1.173053e+01 < Energy of MO: 7 unocc 1.404684e-01 3.822370e+00 < Energy of MO: 8 unocc 1.504955e-01 4.095225e+00 < Energy of MO: 9 unocc 1.605672e-01 4.369292e+00 < Energy of MO: 10 unocc 1.661427e-01 4.521010e+00 < Energy of MO: 11 unocc 1.793381e-01 4.880077e+00 < Energy of MO: 12 unocc 1.897379e-01 5.163072e+00 < Energy of MO: 13 unocc 1.966401e-01 5.350892e+00 > Energy of MO: 0 occ -3.504935e+00 -9.537490e+01 > Energy of MO: 1 occ -3.058331e+00 -8.322209e+01 > Energy of MO: 2 occ -2.760298e+00 -7.511214e+01 > Energy of MO: 3 occ -2.758711e+00 -7.506896e+01 > Energy of MO: 4 occ -2.663423e+00 -7.247600e+01 > Energy of MO: 5 occ -2.598009e+00 -7.069600e+01 > Energy of MO: 6 occ -2.539947e+00 -6.911603e+01 > Energy of MO: 7 unocc -2.476982e+00 -6.740265e+01 > Energy of MO: 8 unocc -2.441439e+00 -6.643546e+01 > Energy of MO: 9 unocc -2.439470e+00 -6.638189e+01 > Energy of MO: 10 unocc -2.386441e+00 -6.493889e+01 > Energy of MO: 11 unocc -2.036383e+00 -5.541324e+01 > Energy of MO: 12 unocc -1.967841e+00 -5.354811e+01 > Energy of MO: 13 unocc -1.946566e+00 -5.296917e+01 < Electronic energy(SCF): -1.229848e+01 -3.346614e+02 > Electronic energy(SCF): 3.724001e+00 1.013360e+02 < Core repulsion energy: 2.183397e+01 5.941372e+02 > Core repulsion energy: 2.177359e+01 5.924944e+02 < Total Dipole moment(SCF): -4.124248e-02 -3.758600e-02 -9.741358e-03 5.664401e-02 -1.048279e-01 -9.553411e-02 -2.476007e-02 1.439747e-01 > Total Dipole moment(SCF): 6.823878e+00 -1.798954e-01 -2.362608e-02 6.826290e+00 1.734457e+01 -4.572485e-01 -6.005151e-02 1.735070e+01 < Electronic Dipole moment(SCF): -1.079796e-02 -8.859110e-03 2.393449e-03 1.417068e-02 -2.744567e-02 -2.251762e-02 6.083542e-03 3.601829e-02 > Electronic Dipole moment(SCF): 6.866701e+00 -1.632663e-01 -1.350989e-02 6.868655e+00 1.745342e+01 -4.149816e-01 -3.433872e-02 1.745838e+01 < Core Dipole moment: -3.044452e-02 -2.872689e-02 -1.213481e-02 4.358161e-02 -7.738227e-02 -7.301649e-02 -3.084361e-02 1.107734e-01 > Core Dipole moment: -4.282237e-02 -1.662906e-02 -1.011619e-02 4.703848e-02 -1.088436e-01 -4.226687e-02 -2.571279e-02 1.195599e-01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.699319e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.687660e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.322246e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.630490e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.879850e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.908227e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.794798e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.334187e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -8.092790e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.558213e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 > > Davidson iter=11 > Dimension of the expansion vectors reaches to the dimension of the CIS-matrix. > Hence, we go to the Direct-CIS. > ====== DONE: Davidson-CIS ===== < Davidson for PM3/PDDG-CIS met convergence criterion(^^b > ====== START: Direct-CIS ===== < ====== DONE: Davidson-CIS ===== > ====== DONE: Direct-CIS ===== < Excitation energies: 1 2.783756e-01 7.575045e+00 -5.994748e-01 (6 -> 9) < Excitation energies: 2 2.786693e-01 7.583039e+00 7.845725e-01 (6 -> 7) < Excitation energies: 3 2.840277e-01 7.728848e+00 8.978090e-01 (5 -> 7) < Excitation energies: 4 2.893993e-01 7.875020e+00 8.657910e-01 (6 -> 8) > Excitation energies: 1 -5.207557e-02 -1.417060e+00 3.900705e-04 (6 -> 7) > Excitation energies: 2 -3.223349e-02 -8.771248e-01 3.630748e-02 (6 -> 7) > Excitation energies: 3 -2.069175e-02 -5.630556e-01 3.506362e-02 (6 -> 8) > Excitation energies: 4 2.527962e-02 6.878990e-01 9.783203e-01 (6 -> 7) < Total dipole moment: 0 -4.124248e-02 -3.758600e-02 -9.741358e-03 5.664401e-02 -1.048279e-01 -9.553411e-02 -2.476007e-02 1.439747e-01 < Total dipole moment: 1 -3.862532e-02 -2.788585e-02 1.052047e-02 4.878746e-02 -9.817579e-02 -7.087878e-02 2.674037e-02 1.240054e-01 < Total dipole moment: 2 -2.853856e-02 -2.953106e-02 -3.083386e-03 4.118301e-02 -7.253780e-02 -7.506049e-02 -7.837187e-03 1.046768e-01 < Total dipole moment: 3 -1.180838e-01 -4.295822e-02 -1.913789e-02 1.271041e-01 -3.001392e-01 -1.091889e-01 -4.864369e-02 3.230665e-01 < Total dipole moment: 4 3.891052e-02 -7.250023e-02 -3.010680e-02 8.761696e-02 9.890070e-02 -1.842772e-01 -7.652387e-02 2.227001e-01 > Total dipole moment: 0 6.823878e+00 -1.798954e-01 -2.362608e-02 6.826290e+00 1.734457e+01 -4.572485e-01 -6.005151e-02 1.735070e+01 > Total dipole moment: 1 6.823879e+00 -1.798954e-01 -2.362608e-02 6.826290e+00 1.734457e+01 -4.572485e-01 -6.005151e-02 1.735070e+01 > Total dipole moment: 2 6.825442e+00 -1.799183e-01 -2.362400e-02 6.827854e+00 1.734855e+01 -4.573068e-01 -6.004624e-02 1.735468e+01 > Total dipole moment: 3 6.825500e+00 -1.799404e-01 -2.364196e-02 6.827912e+00 1.734869e+01 -4.573629e-01 -6.009188e-02 1.735483e+01 > Total dipole moment: 4 7.957461e+00 -1.965394e-01 -2.211697e-02 7.959919e+00 2.022585e+01 -4.995535e-01 -5.621574e-02 2.023210e+01 < Electronic dipole moment: 0 -1.079796e-02 -8.859110e-03 2.393449e-03 1.417068e-02 -2.744567e-02 -2.251762e-02 6.083542e-03 3.601829e-02 < Electronic dipole moment: 1 -8.180801e-03 8.410389e-04 2.265528e-02 2.410175e-02 -2.079353e-02 2.137708e-03 5.758398e-02 6.126056e-02 < Electronic dipole moment: 2 1.905960e-03 -8.041720e-04 9.051421e-03 9.284805e-03 4.844468e-03 -2.044002e-03 2.300642e-02 2.359962e-02 < Electronic dipole moment: 3 -8.763929e-02 -1.423133e-02 -7.003087e-03 8.906300e-02 -2.227569e-01 -3.617244e-02 -1.780008e-02 2.263756e-01 < Electronic dipole moment: 4 6.935504e-02 -4.377334e-02 -1.797199e-02 8.395963e-02 1.762830e-01 -1.112608e-01 -4.568026e-02 2.134041e-01 > Electronic dipole moment: 0 6.866701e+00 -1.632663e-01 -1.350989e-02 6.868655e+00 1.745342e+01 -4.149816e-01 -3.433872e-02 1.745838e+01 > Electronic dipole moment: 1 6.866701e+00 -1.632663e-01 -1.350989e-02 6.868655e+00 1.745342e+01 -4.149816e-01 -3.433872e-02 1.745838e+01 > Electronic dipole moment: 2 6.868264e+00 -1.632892e-01 -1.350782e-02 6.870218e+00 1.745739e+01 -4.150399e-01 -3.433345e-02 1.746236e+01 > Electronic dipole moment: 3 6.868322e+00 -1.633113e-01 -1.352577e-02 6.870277e+00 1.745754e+01 -4.150960e-01 -3.437909e-02 1.746251e+01 > Electronic dipole moment: 4 8.000283e+00 -1.799104e-01 -1.200078e-02 8.002315e+00 2.033470e+01 -4.572867e-01 -3.050295e-02 2.033986e+01 < Transition dipole moment: 0 -> 1 1.605621e-01 3.067574e-01 7.004212e-01 7.813259e-01 4.081083e-01 7.796997e-01 1.780293e+00 1.985933e+00 < Transition dipole moment: 0 -> 2 1.501569e-02 6.808566e-02 1.080879e+00 1.083126e+00 3.816609e-02 1.730565e-01 2.747322e+00 2.753031e+00 < Transition dipole moment: 0 -> 3 1.719313e-01 1.275647e+00 -2.334220e-01 1.308175e+00 4.370058e-01 3.242371e+00 -5.932998e-01 3.325049e+00 < Transition dipole moment: 0 -> 4 9.302770e-03 3.227554e-02 1.256698e-01 1.300813e-01 2.364529e-02 8.203626e-02 3.194208e-01 3.306338e-01 > Transition dipole moment: 0 -> 1 -4.309409e-04 7.583646e-06 1.048446e-06 4.310089e-04 -1.095343e-03 1.927571e-05 2.664884e-06 1.095516e-03 > Transition dipole moment: 0 -> 2 -4.006514e-02 6.706113e-04 -8.181879e-05 4.007083e-02 -1.018354e-01 1.704524e-03 -2.079627e-04 1.018499e-01 > Transition dipole moment: 0 -> 3 -1.220154e-02 5.350625e-05 -4.767053e-03 1.309982e-02 -3.101323e-02 1.359993e-04 -1.211664e-02 3.329643e-02 > Transition dipole moment: 0 -> 4 -1.081241e+00 1.943826e-02 -1.872281e-03 1.081418e+00 -2.748242e+00 4.940714e-02 -4.758866e-03 2.748690e+00 < Energy of MO: 0 occ -1.297294e+00 -3.530145e+01 < Energy of MO: 1 occ -8.478157e-01 -2.307042e+01 < Energy of MO: 2 occ -5.670684e-01 -1.543084e+01 < Energy of MO: 3 occ -5.634219e-01 -1.533161e+01 < Energy of MO: 4 occ -5.010242e-01 -1.363367e+01 < Energy of MO: 5 occ -4.362137e-01 -1.187008e+01 < Energy of MO: 6 occ -4.318066e-01 -1.175015e+01 < Energy of MO: 7 unocc 1.407295e-01 3.829476e+00 < Energy of MO: 8 unocc 1.507103e-01 4.101069e+00 < Energy of MO: 9 unocc 1.614821e-01 4.394187e+00 < Energy of MO: 10 unocc 1.651016e-01 4.492680e+00 < Energy of MO: 11 unocc 1.794722e-01 4.883726e+00 < Energy of MO: 12 unocc 1.913514e-01 5.206977e+00 < Energy of MO: 13 unocc 1.954129e-01 5.317497e+00 > Energy of MO: 0 occ -3.501090e+00 -9.527028e+01 > Energy of MO: 1 occ -3.053407e+00 -8.308810e+01 > Energy of MO: 2 occ -2.756973e+00 -7.502164e+01 > Energy of MO: 3 occ -2.753244e+00 -7.492019e+01 > Energy of MO: 4 occ -2.658605e+00 -7.234490e+01 > Energy of MO: 5 occ -2.592712e+00 -7.055185e+01 > Energy of MO: 6 occ -2.536746e+00 -6.902893e+01 > Energy of MO: 7 unocc -2.473072e+00 -6.729626e+01 > Energy of MO: 8 unocc -2.437854e+00 -6.633792e+01 > Energy of MO: 9 unocc -2.434568e+00 -6.624849e+01 > Energy of MO: 10 unocc -2.381461e+00 -6.480336e+01 > Energy of MO: 11 unocc -2.028892e+00 -5.520941e+01 > Energy of MO: 12 unocc -1.959493e+00 -5.332096e+01 > Energy of MO: 13 unocc -1.943907e+00 -5.289682e+01 < Electronic energy(SCF): -1.229900e+01 -3.346754e+02 > Electronic energy(SCF): 3.676079e+00 1.000320e+02 < Core repulsion energy: 2.185756e+01 5.947791e+02 > Core repulsion energy: 2.178055e+01 5.926838e+02 < Total Dipole moment(SCF): -2.889939e-02 -3.809244e-02 -3.145132e-02 5.723106e-02 -7.345493e-02 -9.682135e-02 -7.994129e-02 1.454669e-01 > Total Dipole moment(SCF): 6.819801e+00 -1.336727e-01 -4.031091e-02 6.821230e+00 1.733421e+01 -3.397622e-01 -1.024601e-01 1.733784e+01 < Electronic Dipole moment(SCF): 3.347680e-02 -1.871511e-02 2.601300e-02 4.634251e-02 8.508956e-02 -4.756909e-02 6.611846e-02 1.177909e-01 > Electronic Dipole moment(SCF): 6.871272e+00 -1.246639e-01 -1.197505e-03 6.872403e+00 1.746504e+01 -3.168642e-01 -3.043754e-03 1.746791e+01 < Core Dipole moment: -6.237619e-02 -1.937733e-02 -5.746432e-02 8.699665e-02 -1.585445e-01 -4.925226e-02 -1.460598e-01 2.211235e-01 > Core Dipole moment: -5.147108e-02 -9.008800e-03 -3.911341e-02 6.527089e-02 -1.308265e-01 -2.289809e-02 -9.941638e-02 1.659021e-01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.706655e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.667300e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.069616e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.662001e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.914868e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.910573e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.974386e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.208107e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -8.257777e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.555836e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 > Davidson iter=10 > > Davidson iter=11 > Dimension of the expansion vectors reaches to the dimension of the CIS-matrix. > Hence, we go to the Direct-CIS. < Davidson for PM3/PDDG-CIS met convergence criterion(^^b > ====== DONE: Davidson-CIS ===== < ====== DONE: Davidson-CIS ===== > ====== START: Direct-CIS ===== > > ====== DONE: Direct-CIS ===== < Excitation energies: 1 2.777672e-01 7.558491e+00 -6.164498e-01 (6 -> 9) < Excitation energies: 2 2.792046e-01 7.597605e+00 8.897585e-01 (6 -> 7) < Excitation energies: 3 2.824867e-01 7.686917e+00 8.886561e-01 (5 -> 7) < Excitation energies: 4 2.906478e-01 7.908993e+00 8.427050e-01 (6 -> 8) > Excitation energies: 1 -5.207123e-02 -1.416942e+00 7.725193e-03 (6 -> 7) > Excitation energies: 2 -3.275734e-02 -8.913796e-01 2.159137e-02 (6 -> 7) > Excitation energies: 3 -2.035672e-02 -5.539388e-01 2.929007e-02 (6 -> 8) > Excitation energies: 4 2.470210e-02 6.721838e-01 9.790094e-01 (6 -> 7) < Total dipole moment: 0 -2.889939e-02 -3.809244e-02 -3.145132e-02 5.723106e-02 -7.345493e-02 -9.682135e-02 -7.994129e-02 1.454669e-01 < Total dipole moment: 1 -2.418086e-02 -2.285331e-02 1.597200e-02 3.690654e-02 -6.146163e-02 -5.808734e-02 4.059678e-02 9.380709e-02 < Total dipole moment: 2 -2.172913e-02 -3.682896e-02 -1.555856e-02 4.550381e-02 -5.522995e-02 -9.360991e-02 -3.954592e-02 1.156592e-01 < Total dipole moment: 3 -1.043813e-01 -4.916282e-02 -4.950260e-02 1.255506e-01 -2.653109e-01 -1.249595e-01 -1.258231e-01 3.191178e-01 < Total dipole moment: 4 9.042339e-02 -7.012607e-02 -9.186027e-02 1.467391e-01 2.298334e-01 -1.782427e-01 -2.334856e-01 3.729737e-01 > Total dipole moment: 0 6.819801e+00 -1.336727e-01 -4.031091e-02 6.821230e+00 1.733421e+01 -3.397622e-01 -1.024601e-01 1.733784e+01 > Total dipole moment: 1 6.819873e+00 -1.336732e-01 -4.031023e-02 6.821302e+00 1.733439e+01 -3.397635e-01 -1.024584e-01 1.733802e+01 > Total dipole moment: 2 6.820381e+00 -1.336769e-01 -4.030568e-02 6.821810e+00 1.733568e+01 -3.397727e-01 -1.024468e-01 1.733932e+01 > Total dipole moment: 3 6.820869e+00 -1.336961e-01 -4.031570e-02 6.822298e+00 1.733692e+01 -3.398218e-01 -1.024723e-01 1.734056e+01 > Total dipole moment: 4 7.974251e+00 -1.413140e-01 -2.934445e-02 7.975557e+00 2.026853e+01 -3.591844e-01 -7.458616e-02 2.027185e+01 < Electronic dipole moment: 0 3.347680e-02 -1.871511e-02 2.601300e-02 4.634251e-02 8.508956e-02 -4.756909e-02 6.611846e-02 1.177909e-01 < Electronic dipole moment: 1 3.819533e-02 -3.475988e-03 7.343632e-02 8.284841e-02 9.708287e-02 -8.835081e-03 1.866565e-01 2.105797e-01 < Electronic dipole moment: 2 4.064706e-02 -1.745164e-02 4.190576e-02 6.093304e-02 1.033145e-01 -4.435765e-02 1.065138e-01 1.548764e-01 < Electronic dipole moment: 3 -4.200513e-02 -2.978549e-02 7.961715e-03 5.210562e-02 -1.067664e-01 -7.570719e-02 2.023666e-02 1.324393e-01 < Electronic dipole moment: 4 1.527996e-01 -5.074874e-02 -3.439596e-02 1.646397e-01 3.883779e-01 -1.289905e-01 -8.742582e-02 4.184724e-01 > Electronic dipole moment: 0 6.871272e+00 -1.246639e-01 -1.197505e-03 6.872403e+00 1.746504e+01 -3.168642e-01 -3.043754e-03 1.746791e+01 > Electronic dipole moment: 1 6.871344e+00 -1.246644e-01 -1.196822e-03 6.872475e+00 1.746522e+01 -3.168654e-01 -3.042018e-03 1.746809e+01 > Electronic dipole moment: 2 6.871852e+00 -1.246681e-01 -1.192268e-03 6.872983e+00 1.746651e+01 -3.168746e-01 -3.030443e-03 1.746938e+01 > Electronic dipole moment: 3 6.872340e+00 -1.246873e-01 -1.202295e-03 6.873471e+00 1.746775e+01 -3.169237e-01 -3.055930e-03 1.747063e+01 > Electronic dipole moment: 4 8.025722e+00 -1.323052e-01 9.768958e-03 8.026818e+00 2.039935e+01 -3.362863e-01 2.483022e-02 2.040214e+01 < Transition dipole moment: 0 -> 1 -1.740079e-01 -2.566696e-01 -2.795001e-01 4.174666e-01 -4.422840e-01 -6.523892e-01 -7.104186e-01 1.061094e+00 < Transition dipole moment: 0 -> 2 1.614063e-03 -1.429146e-01 -1.267423e+00 1.275456e+00 4.102540e-03 -3.632526e-01 -3.221469e+00 3.241887e+00 < Transition dipole moment: 0 -> 3 8.199984e-02 1.278553e+00 -2.132288e-01 1.298803e+00 2.084229e-01 3.249759e+00 -5.419736e-01 3.301228e+00 < Transition dipole moment: 0 -> 4 1.036227e-03 -1.092175e-01 -1.458615e-01 1.822227e-01 2.633828e-03 -2.776032e-01 -3.707430e-01 4.631639e-01 > Transition dipole moment: 0 -> 1 -8.449701e-03 7.736950e-05 -7.198305e-05 8.450362e-03 -2.147700e-02 1.966537e-04 -1.829627e-04 2.147868e-02 > Transition dipole moment: 0 -> 2 -2.356195e-02 4.031025e-05 -7.205708e-04 2.357300e-02 -5.988852e-02 1.024584e-04 -1.831509e-03 5.991660e-02 > Transition dipole moment: 0 -> 3 -6.949546e-03 -6.250952e-04 -4.039215e-03 8.062393e-03 -1.766399e-02 -1.588834e-03 -1.026666e-02 2.049256e-02 > Transition dipole moment: 0 -> 4 -1.070952e+00 1.021516e-02 -1.172494e-02 1.071065e+00 -2.722090e+00 2.596435e-02 -2.980183e-02 2.722377e+00 < Energy of MO: 0 occ -1.296088e+00 -3.526863e+01 < Energy of MO: 1 occ -8.481212e-01 -2.307874e+01 < Energy of MO: 2 occ -5.675359e-01 -1.544356e+01 < Energy of MO: 3 occ -5.619969e-01 -1.529284e+01 < Energy of MO: 4 occ -5.007747e-01 -1.362688e+01 < Energy of MO: 5 occ -4.374163e-01 -1.190280e+01 < Energy of MO: 6 occ -4.307933e-01 -1.172258e+01 < Energy of MO: 7 unocc 1.406696e-01 3.827846e+00 < Energy of MO: 8 unocc 1.507414e-01 4.101916e+00 < Energy of MO: 9 unocc 1.605244e-01 4.368125e+00 < Energy of MO: 10 unocc 1.654619e-01 4.502483e+00 < Energy of MO: 11 unocc 1.799662e-01 4.897169e+00 < Energy of MO: 12 unocc 1.897748e-01 5.164076e+00 < Energy of MO: 13 unocc 1.963801e-01 5.343818e+00 > Energy of MO: 0 occ -3.499298e+00 -9.522151e+01 > Energy of MO: 1 occ -3.054978e+00 -8.313083e+01 > Energy of MO: 2 occ -2.755006e+00 -7.496813e+01 > Energy of MO: 3 occ -2.753910e+00 -7.493830e+01 > Energy of MO: 4 occ -2.659356e+00 -7.236534e+01 > Energy of MO: 5 occ -2.593725e+00 -7.057941e+01 > Energy of MO: 6 occ -2.535682e+00 -6.899998e+01 > Energy of MO: 7 unocc -2.472926e+00 -6.729227e+01 > Energy of MO: 8 unocc -2.435908e+00 -6.628496e+01 > Energy of MO: 9 unocc -2.435778e+00 -6.628141e+01 > Energy of MO: 10 unocc -2.382205e+00 -6.482362e+01 > Energy of MO: 11 unocc -2.032005e+00 -5.529410e+01 > Energy of MO: 12 unocc -1.963407e+00 -5.342744e+01 > Energy of MO: 13 unocc -1.943636e+00 -5.288945e+01 < Electronic energy(SCF): -1.229885e+01 -3.346714e+02 > Electronic energy(SCF): 3.686582e+00 1.003178e+02 < Core repulsion energy: 2.184364e+01 5.944004e+02 > Core repulsion energy: 2.176081e+01 5.921466e+02 < Total Dipole moment(SCF): 5.363328e-03 -1.368236e-02 -1.808171e-02 2.330065e-02 1.363222e-02 -3.477709e-02 -4.595913e-02 5.922437e-02 > Total Dipole moment(SCF): 6.876888e+00 -1.677238e-01 -2.447042e-02 6.878976e+00 1.747931e+01 -4.263116e-01 -6.219760e-02 1.748462e+01 < Electronic Dipole moment(SCF): 5.467036e-03 -6.129655e-03 -1.291958e-02 1.530937e-02 1.389582e-02 -1.558003e-02 -3.283832e-02 3.891254e-02 > Electronic Dipole moment(SCF): 6.885141e+00 -1.581691e-01 -1.821643e-02 6.886981e+00 1.750029e+01 -4.020257e-01 -4.630156e-02 1.750496e+01 < Core Dipole moment: -1.037082e-04 -7.552704e-03 -5.162126e-03 9.148860e-03 -2.635999e-04 -1.919706e-02 -1.312082e-02 2.325409e-02 > Core Dipole moment: -8.252734e-03 -9.554775e-03 -6.253985e-03 1.408949e-02 -2.097636e-02 -2.428582e-02 -1.589605e-02 3.581191e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.684355e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.688686e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.282126e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.725310e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.839140e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.867466e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.762807e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.253557e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -8.218714e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.558929e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 > > Davidson iter=11 > Dimension of the expansion vectors reaches to the dimension of the CIS-matrix. > Hence, we go to the Direct-CIS. > ====== DONE: Davidson-CIS ===== < Davidson for PM3/PDDG-CIS met convergence criterion(^^b > ====== START: Direct-CIS ===== < ====== DONE: Davidson-CIS ===== > ====== DONE: Direct-CIS ===== < Excitation energies: 1 2.779577e-01 7.563673e+00 6.413281e-01 (6 -> 9) < Excitation energies: 2 2.786024e-01 7.581217e+00 8.805187e-01 (6 -> 7) < Excitation energies: 3 2.832286e-01 7.707104e+00 8.988751e-01 (5 -> 7) < Excitation energies: 4 2.893145e-01 7.872713e+00 8.724682e-01 (6 -> 8) > Excitation energies: 1 -5.205789e-02 -1.416579e+00 5.909640e-04 (6 -> 7) > Excitation energies: 2 -3.084860e-02 -8.394399e-01 2.511752e-02 (6 -> 7) > Excitation energies: 3 -2.185332e-02 -5.946639e-01 2.072867e-02 (6 -> 9) > Excitation energies: 4 2.471784e-02 6.726120e-01 9.787839e-01 (6 -> 7) < Total dipole moment: 0 5.363328e-03 -1.368236e-02 -1.808171e-02 2.330065e-02 1.363222e-02 -3.477709e-02 -4.595913e-02 5.922437e-02 < Total dipole moment: 1 1.039069e-02 -9.479178e-03 5.023151e-04 1.407386e-02 2.641050e-02 -2.409367e-02 1.276758e-03 3.577219e-02 < Total dipole moment: 2 3.024928e-02 -1.499897e-02 -1.553999e-02 3.716826e-02 7.688602e-02 -3.812359e-02 -3.949872e-02 9.447231e-02 < Total dipole moment: 3 -2.222880e-02 -1.214480e-02 -2.691637e-02 3.696088e-02 -5.649999e-02 -3.086902e-02 -6.841461e-02 9.394521e-02 < Total dipole moment: 4 1.989324e-02 -2.291597e-02 -4.248391e-02 5.220886e-02 5.056358e-02 -5.824659e-02 -1.079834e-01 1.327017e-01 > Total dipole moment: 0 6.876888e+00 -1.677238e-01 -2.447042e-02 6.878976e+00 1.747931e+01 -4.263116e-01 -6.219760e-02 1.748462e+01 > Total dipole moment: 1 6.876888e+00 -1.677238e-01 -2.447042e-02 6.878977e+00 1.747931e+01 -4.263116e-01 -6.219760e-02 1.748462e+01 > Total dipole moment: 2 6.877684e+00 -1.677387e-01 -2.447004e-02 6.879773e+00 1.748133e+01 -4.263493e-01 -6.219665e-02 1.748664e+01 > Total dipole moment: 3 6.877843e+00 -1.677443e-01 -2.447587e-02 6.879932e+00 1.748174e+01 -4.263635e-01 -6.221146e-02 1.748705e+01 > Total dipole moment: 4 8.028169e+00 -1.891641e-01 -2.367238e-02 8.030432e+00 2.040557e+01 -4.808073e-01 -6.016919e-02 2.041133e+01 < Electronic dipole moment: 0 5.467036e-03 -6.129655e-03 -1.291958e-02 1.530937e-02 1.389582e-02 -1.558003e-02 -3.283832e-02 3.891254e-02 < Electronic dipole moment: 1 1.049440e-02 -1.926474e-03 5.664441e-03 1.208013e-02 2.667410e-02 -4.896608e-03 1.439758e-02 3.070463e-02 < Electronic dipole moment: 2 3.035299e-02 -7.446266e-03 -1.037786e-02 3.293100e-02 7.714962e-02 -1.892652e-02 -2.637790e-02 8.370228e-02 < Electronic dipole moment: 3 -2.212509e-02 -4.592100e-03 -2.175425e-02 3.136645e-02 -5.623639e-02 -1.167196e-02 -5.529379e-02 7.972558e-02 < Electronic dipole moment: 4 1.999695e-02 -1.536326e-02 -3.732179e-02 4.504246e-02 5.082718e-02 -3.904953e-02 -9.486254e-02 1.144865e-01 > Electronic dipole moment: 0 6.885141e+00 -1.581691e-01 -1.821643e-02 6.886981e+00 1.750029e+01 -4.020257e-01 -4.630156e-02 1.750496e+01 > Electronic dipole moment: 1 6.885141e+00 -1.581691e-01 -1.821643e-02 6.886982e+00 1.750029e+01 -4.020258e-01 -4.630156e-02 1.750496e+01 > Electronic dipole moment: 2 6.885937e+00 -1.581839e-01 -1.821605e-02 6.887778e+00 1.750231e+01 -4.020635e-01 -4.630060e-02 1.750699e+01 > Electronic dipole moment: 3 6.886096e+00 -1.581895e-01 -1.822188e-02 6.887937e+00 1.750271e+01 -4.020777e-01 -4.631541e-02 1.750739e+01 > Electronic dipole moment: 4 8.036422e+00 -1.796093e-01 -1.741839e-02 8.038447e+00 2.042655e+01 -4.565215e-01 -4.427314e-02 2.043170e+01 < Transition dipole moment: 0 -> 1 -1.732813e-01 -2.813680e-01 -3.697177e-01 4.958685e-01 -4.404371e-01 -7.151662e-01 -9.397289e-01 1.260372e+00 < Transition dipole moment: 0 -> 2 1.203861e-02 8.355520e-02 1.256900e+00 1.259732e+00 3.059910e-02 2.123762e-01 3.194723e+00 3.201920e+00 < Transition dipole moment: 0 -> 3 1.512479e-01 1.281051e+00 -1.620163e-01 1.300083e+00 3.844339e-01 3.256107e+00 -4.118044e-01 3.304483e+00 < Transition dipole moment: 0 -> 4 -1.847873e-03 1.963093e-02 3.455918e-02 3.978851e-02 -4.696826e-03 4.989687e-02 8.784069e-02 1.011323e-01 > Transition dipole moment: 0 -> 1 -6.464191e-04 1.629830e-05 2.343893e-06 6.466288e-04 -1.643034e-03 4.142614e-05 5.957582e-06 1.643567e-03 > Transition dipole moment: 0 -> 2 -2.706589e-02 -1.348036e-04 -1.551505e-04 2.706667e-02 -6.879465e-02 -3.426366e-04 -3.943532e-04 6.879664e-02 > Transition dipole moment: 0 -> 3 -1.116918e-02 -1.045053e-03 -3.308700e-03 1.169573e-02 -2.838923e-02 -2.656259e-03 -8.409878e-03 2.972760e-02 > Transition dipole moment: 0 -> 4 -1.071823e+00 2.913142e-02 -1.751957e-04 1.072219e+00 -2.724303e+00 7.404469e-02 -4.453032e-04 2.725310e+00 < Beads kinetic 1.066309e-04 2.901598e-03 < Beads harmonic 1.651443e-04 4.493841e-03 > Beads kinetic 1.539384e-01 4.188910e+00 > Beads harmonic 7.016982e-05 1.909433e-03 < (inc. core rep.) -3.606223e+01 -9.813110e+02 < Total -3.606196e+01 -9.813036e+02 < Error 6.995009e-10 1.903454e-08 > (inc. core rep.) 1.093046e+01 2.974352e+02 > Total 1.108447e+01 3.016261e+02 > Error 1.237016e-01 3.366118e+00 MPI processes: 1 MKL_NUM_THREADS:2 OMP_NUM_THREADS:2 command: ../src/molds < c2h6_pm3pddg_davidsonCIS_singlet_rpmd.in > temp.dat command: diff c2h6_pm3pddg_davidsonCIS_singlet_rpmd.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < Energy of MO: 0 occ -1.295234e+00 -3.524540e+01 < Energy of MO: 1 occ -8.485505e-01 -2.309042e+01 < Energy of MO: 2 occ -5.676494e-01 -1.544665e+01 < Energy of MO: 3 occ -5.617235e-01 -1.528540e+01 < Energy of MO: 4 occ -4.992231e-01 -1.358466e+01 < Energy of MO: 5 occ -4.385534e-01 -1.193374e+01 < Energy of MO: 6 occ -4.311155e-01 -1.173134e+01 < Energy of MO: 7 unocc 1.404763e-01 3.822585e+00 < Energy of MO: 8 unocc 1.504912e-01 4.095106e+00 < Energy of MO: 9 unocc 1.605897e-01 4.369903e+00 < Energy of MO: 10 unocc 1.661613e-01 4.521514e+00 < Energy of MO: 11 unocc 1.793232e-01 4.879672e+00 < Energy of MO: 12 unocc 1.897419e-01 5.163181e+00 < Energy of MO: 13 unocc 1.966618e-01 5.351484e+00 > Energy of MO: 0 occ -3.520321e+00 -9.579358e+01 > Energy of MO: 1 occ -3.069958e+00 -8.353849e+01 > Energy of MO: 2 occ -2.770885e+00 -7.540023e+01 > Energy of MO: 3 occ -2.769276e+00 -7.535644e+01 > Energy of MO: 4 occ -2.674209e+00 -7.276951e+01 > Energy of MO: 5 occ -2.609027e+00 -7.099579e+01 > Energy of MO: 6 occ -2.550163e+00 -6.939403e+01 > Energy of MO: 7 unocc -2.486547e+00 -6.766292e+01 > Energy of MO: 8 unocc -2.451997e+00 -6.672277e+01 > Energy of MO: 9 unocc -2.450017e+00 -6.666889e+01 > Energy of MO: 10 unocc -2.397879e+00 -6.525012e+01 > Energy of MO: 11 unocc -2.048599e+00 -5.574566e+01 > Energy of MO: 12 unocc -1.979886e+00 -5.387587e+01 > Energy of MO: 13 unocc -1.958877e+00 -5.330417e+01 < Electronic energy(SCF): -1.229847e+01 -3.346609e+02 > Electronic energy(SCF): 3.817393e+00 1.038774e+02 < Core repulsion energy: 2.183452e+01 5.941522e+02 > Core repulsion energy: 2.184850e+01 5.945327e+02 < Total Dipole moment(SCF): -4.146491e-02 -3.786438e-02 -9.690314e-03 5.698204e-02 -1.053933e-01 -9.624168e-02 -2.463033e-02 1.448339e-01 > Total Dipole moment(SCF): 6.769482e+00 -1.778004e-01 -2.303844e-02 6.771856e+00 1.720631e+01 -4.519236e-01 -5.855789e-02 1.721234e+01 < Electronic Dipole moment(SCF): -1.100486e-02 -8.962111e-03 2.293329e-03 1.437657e-02 -2.797158e-02 -2.277942e-02 5.829062e-03 3.654161e-02 > Electronic Dipole moment(SCF): 6.807421e+00 -1.616314e-01 -1.283058e-02 6.809352e+00 1.730274e+01 -4.108261e-01 -3.261209e-02 1.730765e+01 < Core Dipole moment: -3.046005e-02 -2.890227e-02 -1.198364e-02 4.366650e-02 -7.742174e-02 -7.346226e-02 -3.045939e-02 1.109892e-01 > Core Dipole moment: -3.793922e-02 -1.616900e-02 -1.020786e-02 4.248555e-02 -9.643190e-02 -4.109751e-02 -2.594580e-02 1.079875e-01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.699684e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.688082e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.322787e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.632865e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.880780e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.909380e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.796538e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.335306e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -7.812730e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.549048e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 > > Davidson iter=11 > Dimension of the expansion vectors reaches to the dimension of the CIS-matrix. > Hence, we go to the Direct-CIS. > ====== DONE: Davidson-CIS ===== < Davidson for PM3/PDDG-CIS met convergence criterion(^^b > ====== START: Direct-CIS ===== < ====== DONE: Davidson-CIS ===== > ====== DONE: Direct-CIS ===== < Excitation energies: 1 2.784048e-01 7.575841e+00 -6.052166e-01 (6 -> 9) < Excitation energies: 2 2.786854e-01 7.583475e+00 7.961128e-01 (6 -> 7) < Excitation energies: 3 2.840534e-01 7.729549e+00 8.977023e-01 (5 -> 7) < Excitation energies: 4 2.894151e-01 7.875449e+00 8.658274e-01 (6 -> 8) > Excitation energies: 1 -5.254033e-02 -1.429707e+00 3.363756e-04 (6 -> 7) > Excitation energies: 2 -3.408792e-02 -9.275870e-01 3.419609e-02 (6 -> 7) > Excitation energies: 3 -1.954586e-02 -5.318742e-01 2.957284e-02 (6 -> 8) > Excitation energies: 4 2.620120e-02 7.129767e-01 9.777954e-01 (6 -> 7) < Total dipole moment: 0 -4.146491e-02 -3.786438e-02 -9.690314e-03 5.698204e-02 -1.053933e-01 -9.624168e-02 -2.463033e-02 1.448339e-01 < Total dipole moment: 1 -3.908257e-02 -2.771782e-02 1.056973e-02 4.906571e-02 -9.933799e-02 -7.045168e-02 2.686558e-02 1.247126e-01 < Total dipole moment: 2 -2.873296e-02 -3.035989e-02 -3.184884e-03 4.192194e-02 -7.303191e-02 -7.716717e-02 -8.095168e-03 1.065550e-01 < Total dipole moment: 3 -1.185313e-01 -4.325884e-02 -1.900989e-02 1.276024e-01 -3.012765e-01 -1.099530e-01 -4.831834e-02 3.243330e-01 < Total dipole moment: 4 3.884015e-02 -7.285256e-02 -2.985046e-02 8.779011e-02 9.872183e-02 -1.851728e-01 -7.587232e-02 2.231402e-01 > Total dipole moment: 0 6.769482e+00 -1.778004e-01 -2.303844e-02 6.771856e+00 1.720631e+01 -4.519236e-01 -5.855789e-02 1.721234e+01 > Total dipole moment: 1 6.769482e+00 -1.778004e-01 -2.303844e-02 6.771856e+00 1.720631e+01 -4.519236e-01 -5.855789e-02 1.721234e+01 > Total dipole moment: 2 6.770837e+00 -1.778195e-01 -2.303634e-02 6.773211e+00 1.720976e+01 -4.519721e-01 -5.855256e-02 1.721579e+01 > Total dipole moment: 3 6.770687e+00 -1.778329e-01 -2.304933e-02 6.773061e+00 1.720937e+01 -4.520063e-01 -5.858558e-02 1.721541e+01 > Total dipole moment: 4 7.876057e+00 -1.933804e-01 -2.131981e-02 7.878460e+00 2.001894e+01 -4.915240e-01 -5.418956e-02 2.002505e+01 < Electronic dipole moment: 0 -1.100486e-02 -8.962111e-03 2.293329e-03 1.437657e-02 -2.797158e-02 -2.277942e-02 5.829062e-03 3.654161e-02 < Electronic dipole moment: 1 -8.622515e-03 1.184451e-03 2.255337e-02 2.417448e-02 -2.191625e-02 3.010575e-03 5.732497e-02 6.144540e-02 < Electronic dipole moment: 2 1.727092e-03 -1.457622e-03 8.798759e-03 9.084364e-03 4.389832e-03 -3.704907e-03 2.236422e-02 2.309016e-02 < Electronic dipole moment: 3 -8.807123e-02 -1.435657e-02 -7.026251e-03 8.950990e-02 -2.238548e-01 -3.649076e-02 -1.785895e-02 2.275115e-01 < Electronic dipole moment: 4 6.930020e-02 -4.395029e-02 -1.786682e-02 8.398434e-02 1.761436e-01 -1.117105e-01 -4.541293e-02 2.134669e-01 > Electronic dipole moment: 0 6.807421e+00 -1.616314e-01 -1.283058e-02 6.809352e+00 1.730274e+01 -4.108261e-01 -3.261209e-02 1.730765e+01 > Electronic dipole moment: 1 6.807421e+00 -1.616314e-01 -1.283058e-02 6.809352e+00 1.730274e+01 -4.108261e-01 -3.261209e-02 1.730765e+01 > Electronic dipole moment: 2 6.808777e+00 -1.616505e-01 -1.282848e-02 6.810707e+00 1.730619e+01 -4.108746e-01 -3.260675e-02 1.731109e+01 > Electronic dipole moment: 3 6.808626e+00 -1.616639e-01 -1.284147e-02 6.810557e+00 1.730580e+01 -4.109088e-01 -3.263977e-02 1.731071e+01 > Electronic dipole moment: 4 7.913996e+00 -1.772114e-01 -1.111195e-02 7.915988e+00 2.011538e+01 -4.504265e-01 -2.824375e-02 2.012044e+01 < Transition dipole moment: 0 -> 1 1.592238e-01 3.050807e-01 6.733018e-01 7.561493e-01 4.047066e-01 7.754379e-01 1.711363e+00 1.921940e+00 < Transition dipole moment: 0 -> 2 1.968330e-02 7.334975e-02 1.098300e+00 1.100923e+00 5.002996e-02 1.864365e-01 2.791602e+00 2.798268e+00 < Transition dipole moment: 0 -> 3 1.730502e-01 1.275400e+00 -2.317130e-01 1.307778e+00 4.398498e-01 3.241745e+00 -5.889559e-01 3.324041e+00 < Transition dipole moment: 0 -> 4 9.387913e-03 3.209049e-02 1.259508e-01 1.303132e-01 2.386170e-02 8.156591e-02 3.201349e-01 3.312231e-01 > Transition dipole moment: 0 -> 1 -3.767511e-04 6.559590e-06 8.524214e-07 3.768092e-04 -9.576061e-04 1.667282e-05 2.166640e-06 9.577537e-04 > Transition dipole moment: 0 -> 2 -3.826010e-02 6.355105e-04 -8.205348e-05 3.826546e-02 -9.724749e-02 1.615307e-03 -2.085592e-04 9.726113e-02 > Transition dipole moment: 0 -> 3 -1.322634e-02 6.112111e-05 -4.174477e-03 1.386961e-02 -3.361800e-02 1.553544e-04 -1.061047e-02 3.525303e-02 > Transition dipole moment: 0 -> 4 -1.095592e+00 1.949611e-02 -2.277162e-03 1.095768e+00 -2.784718e+00 4.955418e-02 -5.787968e-03 2.785165e+00 < Energy of MO: 0 occ -1.297334e+00 -3.530254e+01 < Energy of MO: 1 occ -8.478291e-01 -2.307079e+01 < Energy of MO: 2 occ -5.670938e-01 -1.543153e+01 < Energy of MO: 3 occ -5.634436e-01 -1.533220e+01 < Energy of MO: 4 occ -5.009805e-01 -1.363248e+01 < Energy of MO: 5 occ -4.362453e-01 -1.187093e+01 < Energy of MO: 6 occ -4.318324e-01 -1.175085e+01 < Energy of MO: 7 unocc 1.407371e-01 3.829682e+00 < Energy of MO: 8 unocc 1.507078e-01 4.101001e+00 < Energy of MO: 9 unocc 1.615033e-01 4.394762e+00 < Energy of MO: 10 unocc 1.651288e-01 4.493418e+00 < Energy of MO: 11 unocc 1.794502e-01 4.883127e+00 < Energy of MO: 12 unocc 1.913588e-01 5.207179e+00 < Energy of MO: 13 unocc 1.954314e-01 5.318003e+00 > Energy of MO: 0 occ -3.516374e+00 -9.568618e+01 > Energy of MO: 1 occ -3.064923e+00 -8.340147e+01 > Energy of MO: 2 occ -2.767503e+00 -7.530820e+01 > Energy of MO: 3 occ -2.763729e+00 -7.520550e+01 > Energy of MO: 4 occ -2.669294e+00 -7.263576e+01 > Energy of MO: 5 occ -2.603603e+00 -7.084822e+01 > Energy of MO: 6 occ -2.546885e+00 -6.930481e+01 > Energy of MO: 7 unocc -2.482571e+00 -6.755473e+01 > Energy of MO: 8 unocc -2.448340e+00 -6.662327e+01 > Energy of MO: 9 unocc -2.445039e+00 -6.653344e+01 > Energy of MO: 10 unocc -2.392771e+00 -6.511112e+01 > Energy of MO: 11 unocc -2.040963e+00 -5.553788e+01 > Energy of MO: 12 unocc -1.971397e+00 -5.364488e+01 > Energy of MO: 13 unocc -1.956054e+00 -5.322737e+01 < Electronic energy(SCF): -1.229899e+01 -3.346752e+02 > Electronic energy(SCF): 3.768431e+00 1.025450e+02 < Core repulsion energy: 2.185813e+01 5.947949e+02 > Core repulsion energy: 2.185523e+01 5.947159e+02 < Total Dipole moment(SCF): -2.919233e-02 -3.833149e-02 -3.166028e-02 5.765300e-02 -7.419951e-02 -9.742894e-02 -8.047242e-02 1.465393e-01 > Total Dipole moment(SCF): 6.766195e+00 -1.320928e-01 -4.104997e-02 6.767609e+00 1.719796e+01 -3.357464e-01 -1.043386e-01 1.720155e+01 < Electronic Dipole moment(SCF): 3.333518e-02 -1.882096e-02 2.588580e-02 4.621187e-02 8.472959e-02 -4.783812e-02 6.579515e-02 1.174589e-01 > Electronic Dipole moment(SCF): 6.812814e+00 -1.234733e-01 -1.971660e-03 6.813933e+00 1.731645e+01 -3.138379e-01 -5.011462e-03 1.731929e+01 < Core Dipole moment: -6.252751e-02 -1.951053e-02 -5.754608e-02 8.718888e-02 -1.589291e-01 -4.959082e-02 -1.462676e-01 2.216121e-01 > Core Dipole moment: -4.661882e-02 -8.619443e-03 -3.907831e-02 6.143878e-02 -1.184932e-01 -2.190844e-02 -9.932718e-02 1.561618e-01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.707030e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.667600e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.070266e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.663586e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.915640e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.911777e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.975585e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.209450e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -7.980970e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.546687e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 > > Davidson iter=10 > > Davidson iter=11 > Dimension of the expansion vectors reaches to the dimension of the CIS-matrix. > Hence, we go to the Direct-CIS. > ====== DONE: Davidson-CIS ===== < Davidson for PM3/PDDG-CIS met convergence criterion(^^b > ====== START: Direct-CIS ===== < ====== DONE: Davidson-CIS ===== > ====== DONE: Direct-CIS ===== < Excitation energies: 1 2.777865e-01 7.559017e+00 -6.164769e-01 (6 -> 9) < Excitation energies: 2 2.792249e-01 7.598156e+00 8.903907e-01 (6 -> 7) < Excitation energies: 3 2.825126e-01 7.687622e+00 8.884748e-01 (5 -> 7) < Excitation energies: 4 2.906636e-01 7.909423e+00 8.425806e-01 (6 -> 8) > Excitation energies: 1 -5.252355e-02 -1.429250e+00 7.698387e-03 (6 -> 7) > Excitation energies: 2 -3.467460e-02 -9.435514e-01 1.977389e-02 (6 -> 7) > Excitation energies: 3 -1.921247e-02 -5.228022e-01 2.379499e-02 (6 -> 8) > Excitation energies: 4 2.561978e-02 6.971553e-01 9.784488e-01 (6 -> 7) < Total dipole moment: 0 -2.919233e-02 -3.833149e-02 -3.166028e-02 5.765300e-02 -7.419951e-02 -9.742894e-02 -8.047242e-02 1.465393e-01 < Total dipole moment: 1 -2.447982e-02 -2.309823e-02 1.577630e-02 3.717097e-02 -6.222150e-02 -5.870985e-02 4.009937e-02 9.447920e-02 < Total dipole moment: 2 -2.229723e-02 -3.715310e-02 -1.572089e-02 4.609409e-02 -5.667391e-02 -9.443378e-02 -3.995852e-02 1.171595e-01 < Total dipole moment: 3 -1.048478e-01 -4.942901e-02 -4.976822e-02 1.261474e-01 -2.664967e-01 -1.256360e-01 -1.264982e-01 3.206349e-01 < Total dipole moment: 4 9.040621e-02 -7.039291e-02 -9.218878e-02 1.470619e-01 2.297897e-01 -1.789210e-01 -2.343206e-01 3.737943e-01 > Total dipole moment: 0 6.766195e+00 -1.320928e-01 -4.104997e-02 6.767609e+00 1.719796e+01 -3.357464e-01 -1.043386e-01 1.720155e+01 > Total dipole moment: 1 6.766265e+00 -1.320932e-01 -4.104931e-02 6.767679e+00 1.719813e+01 -3.357475e-01 -1.043370e-01 1.720173e+01 > Total dipole moment: 2 6.766674e+00 -1.320960e-01 -4.104574e-02 6.768088e+00 1.719917e+01 -3.357546e-01 -1.043279e-01 1.720277e+01 > Total dipole moment: 3 6.766905e+00 -1.321081e-01 -4.105331e-02 6.768319e+00 1.719976e+01 -3.357855e-01 -1.043471e-01 1.720335e+01 > Total dipole moment: 4 7.894834e+00 -1.390138e-01 -3.044360e-02 7.896116e+00 2.006667e+01 -3.533380e-01 -7.737994e-02 2.006993e+01 < Electronic dipole moment: 0 3.333518e-02 -1.882096e-02 2.588580e-02 4.621187e-02 8.472959e-02 -4.783812e-02 6.579515e-02 1.174589e-01 < Electronic dipole moment: 1 3.804769e-02 -3.587700e-03 7.332238e-02 8.268416e-02 9.670761e-02 -9.119024e-03 1.863669e-01 2.101622e-01 < Electronic dipole moment: 2 4.023028e-02 -1.764257e-02 4.182519e-02 6.065544e-02 1.022552e-01 -4.484296e-02 1.063090e-01 1.541708e-01 < Electronic dipole moment: 3 -4.232034e-02 -2.991849e-02 7.777856e-03 5.240823e-02 -1.075676e-01 -7.604523e-02 1.976934e-02 1.332085e-01 < Electronic dipole moment: 4 1.529337e-01 -5.088238e-02 -3.464270e-02 1.648571e-01 3.887188e-01 -1.293301e-01 -8.805299e-02 4.190250e-01 > Electronic dipole moment: 0 6.812814e+00 -1.234733e-01 -1.971660e-03 6.813933e+00 1.731645e+01 -3.138379e-01 -5.011462e-03 1.731929e+01 > Electronic dipole moment: 1 6.812884e+00 -1.234737e-01 -1.971004e-03 6.814003e+00 1.731663e+01 -3.138390e-01 -5.009792e-03 1.731947e+01 > Electronic dipole moment: 2 6.813293e+00 -1.234765e-01 -1.967432e-03 6.814412e+00 1.731767e+01 -3.138461e-01 -5.000714e-03 1.732051e+01 > Electronic dipole moment: 3 6.813524e+00 -1.234887e-01 -1.975001e-03 6.814643e+00 1.731825e+01 -3.138770e-01 -5.019953e-03 1.732110e+01 > Electronic dipole moment: 4 7.941452e+00 -1.303944e-01 8.634707e-03 7.942528e+00 2.018516e+01 -3.314296e-01 2.194724e-02 2.018790e+01 < Transition dipole moment: 0 -> 1 -1.730946e-01 -2.568549e-01 -2.758185e-01 4.147433e-01 -4.399628e-01 -6.528601e-01 -7.010607e-01 1.054173e+00 < Transition dipole moment: 0 -> 2 9.233002e-04 -1.415446e-01 -1.268441e+00 1.276315e+00 2.346795e-03 -3.597705e-01 -3.224057e+00 3.244069e+00 < Transition dipole moment: 0 -> 3 8.253589e-02 1.278429e+00 -2.114541e-01 1.298425e+00 2.097854e-01 3.249444e+00 -5.374628e-01 3.300267e+00 < Transition dipole moment: 0 -> 4 1.122289e-03 -1.093359e-01 -1.462527e-01 1.826074e-01 2.852575e-03 -2.779042e-01 -3.717374e-01 4.641418e-01 > Transition dipole moment: 0 -> 1 -8.541600e-03 7.638423e-05 -7.366301e-05 8.542259e-03 -2.171059e-02 1.941494e-04 -1.872327e-04 2.171226e-02 > Transition dipole moment: 0 -> 2 -2.188458e-02 1.524671e-05 -7.264466e-04 2.189663e-02 -5.562505e-02 3.875328e-05 -1.846443e-03 5.565570e-02 > Transition dipole moment: 0 -> 3 -6.613418e-03 -5.485170e-04 -3.415099e-03 7.463315e-03 -1.680964e-02 -1.394191e-03 -8.680316e-03 1.896986e-02 > Transition dipole moment: 0 -> 4 -1.085762e+00 1.018631e-02 -1.191672e-02 1.085875e+00 -2.759732e+00 2.589102e-02 -3.028928e-02 2.760020e+00 < Energy of MO: 0 occ -1.296123e+00 -3.526958e+01 < Energy of MO: 1 occ -8.481351e-01 -2.307912e+01 < Energy of MO: 2 occ -5.675668e-01 -1.544440e+01 < Energy of MO: 3 occ -5.620088e-01 -1.529316e+01 < Energy of MO: 4 occ -5.007309e-01 -1.362569e+01 < Energy of MO: 5 occ -4.374538e-01 -1.190382e+01 < Energy of MO: 6 occ -4.308117e-01 -1.172308e+01 < Energy of MO: 7 unocc 1.406779e-01 3.828071e+00 < Energy of MO: 8 unocc 1.507372e-01 4.101802e+00 < Energy of MO: 9 unocc 1.605369e-01 4.368465e+00 < Energy of MO: 10 unocc 1.654864e-01 4.503151e+00 < Energy of MO: 11 unocc 1.799541e-01 4.896840e+00 < Energy of MO: 12 unocc 1.897700e-01 5.163945e+00 < Energy of MO: 13 unocc 1.964071e-01 5.344552e+00 > Energy of MO: 0 occ -3.514630e+00 -9.563871e+01 > Energy of MO: 1 occ -3.066599e+00 -8.344708e+01 > Energy of MO: 2 occ -2.765583e+00 -7.525594e+01 > Energy of MO: 3 occ -2.764478e+00 -7.522587e+01 > Energy of MO: 4 occ -2.670149e+00 -7.265902e+01 > Energy of MO: 5 occ -2.604736e+00 -7.087905e+01 > Energy of MO: 6 occ -2.545877e+00 -6.927740e+01 > Energy of MO: 7 unocc -2.482511e+00 -6.755311e+01 > Energy of MO: 8 unocc -2.446441e+00 -6.657159e+01 > Energy of MO: 9 unocc -2.446337e+00 -6.656874e+01 > Energy of MO: 10 unocc -2.393636e+00 -6.513467e+01 > Energy of MO: 11 unocc -2.044195e+00 -5.562582e+01 > Energy of MO: 12 unocc -1.975422e+00 -5.375439e+01 > Energy of MO: 13 unocc -1.955954e+00 -5.322465e+01 < Electronic energy(SCF): -1.229884e+01 -3.346710e+02 > Electronic energy(SCF): 3.779855e+00 1.028559e+02 < Core repulsion energy: 2.184416e+01 5.944145e+02 > Core repulsion energy: 2.183525e+01 5.941723e+02 < Total Dipole moment(SCF): 5.489089e-03 -1.377223e-02 -1.816963e-02 2.345080e-02 1.395188e-02 -3.500553e-02 -4.618261e-02 5.960600e-02 > Total Dipole moment(SCF): 6.822909e+00 -1.650119e-01 -2.397351e-02 6.824946e+00 1.734211e+01 -4.194185e-01 -6.093461e-02 1.734729e+01 < Electronic Dipole moment(SCF): 5.525566e-03 -6.147964e-03 -1.298803e-02 1.539540e-02 1.404459e-02 -1.562657e-02 -3.301229e-02 3.913121e-02 > Electronic Dipole moment(SCF): 6.826361e+00 -1.560322e-01 -1.770527e-02 6.828167e+00 1.735088e+01 -3.965944e-01 -4.500231e-02 1.735547e+01 < Core Dipole moment: -3.647665e-05 -7.624266e-03 -5.181602e-03 9.218447e-03 -9.271441e-05 -1.937896e-02 -1.317032e-02 2.343096e-02 > Core Dipole moment: -3.452343e-03 -8.979713e-03 -6.268245e-03 1.148237e-02 -8.774983e-03 -2.282416e-02 -1.593229e-02 2.918528e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.684651e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.689056e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.283178e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.726774e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.839961e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.868400e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.763985e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.254781e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -7.939445e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.549925e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 > > Davidson iter=11 > Dimension of the expansion vectors reaches to the dimension of the CIS-matrix. > Hence, we go to the Direct-CIS. > ====== DONE: Davidson-CIS ===== < Davidson for PM3/PDDG-CIS met convergence criterion(^^b > ====== START: Direct-CIS ===== < ====== DONE: Davidson-CIS ===== > ====== DONE: Direct-CIS ===== < Excitation energies: 1 2.779770e-01 7.564199e+00 6.419120e-01 (6 -> 9) < Excitation energies: 2 2.786179e-01 7.581641e+00 8.820037e-01 (6 -> 7) < Excitation energies: 3 2.832583e-01 7.707912e+00 8.987327e-01 (5 -> 7) < Excitation energies: 4 2.893216e-01 7.872906e+00 8.724954e-01 (6 -> 8) > Excitation energies: 1 -5.251883e-02 -1.429122e+00 6.008538e-04 (6 -> 7) > Excitation energies: 2 -3.273039e-02 -8.906462e-01 2.340930e-02 (6 -> 7) > Excitation energies: 3 -2.073079e-02 -5.641180e-01 1.492455e-02 (6 -> 8) > Excitation energies: 4 2.562642e-02 6.973360e-01 9.782117e-01 (6 -> 7) < Total dipole moment: 0 5.489089e-03 -1.377223e-02 -1.816963e-02 2.345080e-02 1.395188e-02 -3.500553e-02 -4.618261e-02 5.960600e-02 < Total dipole moment: 1 1.048142e-02 -9.546889e-03 4.996429e-04 1.418636e-02 2.664112e-02 -2.426578e-02 1.269966e-03 3.605815e-02 < Total dipole moment: 2 3.051494e-02 -1.511332e-02 -1.563678e-02 3.747109e-02 7.756125e-02 -3.841422e-02 -3.974475e-02 9.524203e-02 < Total dipole moment: 3 -2.207850e-02 -1.219180e-02 -2.703694e-02 3.697426e-02 -5.611796e-02 -3.098847e-02 -6.872105e-02 9.397922e-02 < Total dipole moment: 4 1.985625e-02 -2.307950e-02 -4.270187e-02 5.244410e-02 5.046956e-02 -5.866226e-02 -1.085374e-01 1.332996e-01 > Total dipole moment: 0 6.822909e+00 -1.650119e-01 -2.397351e-02 6.824946e+00 1.734211e+01 -4.194185e-01 -6.093461e-02 1.734729e+01 > Total dipole moment: 1 6.822909e+00 -1.650119e-01 -2.397351e-02 6.824946e+00 1.734211e+01 -4.194185e-01 -6.093461e-02 1.734729e+01 > Total dipole moment: 2 6.823587e+00 -1.650240e-01 -2.397304e-02 6.825624e+00 1.734383e+01 -4.194492e-01 -6.093339e-02 1.734901e+01 > Total dipole moment: 3 6.823553e+00 -1.650250e-01 -2.397646e-02 6.825590e+00 1.734374e+01 -4.194517e-01 -6.094209e-02 1.734892e+01 > Total dipole moment: 4 7.947564e+00 -1.849586e-01 -2.290962e-02 7.949749e+00 2.020070e+01 -4.701181e-01 -5.823045e-02 2.020625e+01 < Electronic dipole moment: 0 5.525566e-03 -6.147964e-03 -1.298803e-02 1.539540e-02 1.404459e-02 -1.562657e-02 -3.301229e-02 3.913121e-02 < Electronic dipole moment: 1 1.051790e-02 -1.922623e-03 5.681245e-03 1.210781e-02 2.673383e-02 -4.886822e-03 1.444029e-02 3.077500e-02 < Electronic dipole moment: 2 3.055141e-02 -7.489049e-03 -1.045518e-02 3.314793e-02 7.765396e-02 -1.903527e-02 -2.657442e-02 8.425366e-02 < Electronic dipole moment: 3 -2.204202e-02 -4.567533e-03 -2.185533e-02 3.137465e-02 -5.602525e-02 -1.160951e-02 -5.555073e-02 7.974643e-02 < Electronic dipole moment: 4 1.989272e-02 -1.545524e-02 -3.752027e-02 4.519243e-02 5.056227e-02 -3.928330e-02 -9.536703e-02 1.148677e-01 > Electronic dipole moment: 0 6.826361e+00 -1.560322e-01 -1.770527e-02 6.828167e+00 1.735088e+01 -3.965944e-01 -4.500231e-02 1.735547e+01 > Electronic dipole moment: 1 6.826361e+00 -1.560322e-01 -1.770527e-02 6.828167e+00 1.735088e+01 -3.965944e-01 -4.500231e-02 1.735547e+01 > Electronic dipole moment: 2 6.827039e+00 -1.560442e-01 -1.770479e-02 6.828845e+00 1.735261e+01 -3.966250e-01 -4.500110e-02 1.735720e+01 > Electronic dipole moment: 3 6.827005e+00 -1.560452e-01 -1.770821e-02 6.828811e+00 1.735252e+01 -3.966275e-01 -4.500980e-02 1.735711e+01 > Electronic dipole moment: 4 7.951016e+00 -1.759789e-01 -1.664137e-02 7.952981e+00 2.020947e+01 -4.472939e-01 -4.229815e-02 2.021447e+01 < Transition dipole moment: 0 -> 1 -1.723508e-01 -2.820369e-01 -3.623511e-01 4.904568e-01 -4.380721e-01 -7.168664e-01 -9.210047e-01 1.246617e+00 < Transition dipole moment: 0 -> 2 1.335578e-02 8.341189e-02 1.259226e+00 1.262056e+00 3.394702e-02 2.120119e-01 3.200634e+00 3.207828e+00 < Transition dipole moment: 0 -> 3 1.521686e-01 1.280612e+00 -1.607352e-01 1.299600e+00 3.867740e-01 3.254993e+00 -4.085481e-01 3.303254e+00 < Transition dipole moment: 0 -> 4 -1.850367e-03 1.975637e-02 3.444704e-02 3.975345e-02 -4.703164e-03 5.021571e-02 8.755566e-02 1.010432e-01 > Transition dipole moment: 0 -> 1 -6.666213e-04 1.666259e-05 2.316687e-06 6.668335e-04 -1.694383e-03 4.235209e-05 5.888432e-06 1.694922e-03 > Transition dipole moment: 0 -> 2 -2.557487e-02 -1.489076e-04 -1.758343e-04 2.557590e-02 -6.500484e-02 -3.784855e-04 -4.469264e-04 6.500748e-02 > Transition dipole moment: 0 -> 3 -1.181602e-02 -1.117850e-03 -2.556316e-03 1.214095e-02 -3.003333e-02 -2.841291e-03 -6.497508e-03 3.085922e-02 > Transition dipole moment: 0 -> 4 -1.086564e+00 2.942344e-02 -5.258468e-04 1.086963e+00 -2.761772e+00 7.478694e-02 -1.336569e-03 2.762784e+00 < Beads harmonic 1.660746e-04 4.519156e-03 > Beads harmonic 7.015976e-05 1.909160e-03 < (inc. core rep.) -3.606212e+01 -9.813081e+02 < Total -3.606196e+01 -9.813036e+02 > (inc. core rep.) 1.120810e+01 3.049903e+02 > Total 1.120817e+01 3.049922e+02 < Energy of MO: 0 occ -1.295233e+00 -3.524536e+01 < Energy of MO: 1 occ -8.485499e-01 -2.309040e+01 < Energy of MO: 2 occ -5.676484e-01 -1.544662e+01 < Energy of MO: 3 occ -5.617226e-01 -1.528537e+01 < Energy of MO: 4 occ -4.992251e-01 -1.358472e+01 < Energy of MO: 5 occ -4.385521e-01 -1.193371e+01 < Energy of MO: 6 occ -4.311143e-01 -1.173131e+01 < Energy of MO: 7 unocc 1.404760e-01 3.822576e+00 < Energy of MO: 8 unocc 1.504913e-01 4.095111e+00 < Energy of MO: 9 unocc 1.605888e-01 4.369879e+00 < Energy of MO: 10 unocc 1.661605e-01 4.521494e+00 < Energy of MO: 11 unocc 1.793238e-01 4.879688e+00 < Energy of MO: 12 unocc 1.897417e-01 5.163177e+00 < Energy of MO: 13 unocc 1.966610e-01 5.351460e+00 > Energy of MO: 0 occ -3.519705e+00 -9.577681e+01 > Energy of MO: 1 occ -3.069494e+00 -8.352585e+01 > Energy of MO: 2 occ -2.770463e+00 -7.538873e+01 > Energy of MO: 3 occ -2.768854e+00 -7.534497e+01 > Energy of MO: 4 occ -2.673778e+00 -7.275778e+01 > Energy of MO: 5 occ -2.608587e+00 -7.098384e+01 > Energy of MO: 6 occ -2.549755e+00 -6.938293e+01 > Energy of MO: 7 unocc -2.486165e+00 -6.765254e+01 > Energy of MO: 8 unocc -2.451575e+00 -6.671129e+01 > Energy of MO: 9 unocc -2.449596e+00 -6.665742e+01 > Energy of MO: 10 unocc -2.397422e+00 -6.523770e+01 > Energy of MO: 11 unocc -2.048111e+00 -5.573237e+01 > Energy of MO: 12 unocc -1.979404e+00 -5.386276e+01 > Energy of MO: 13 unocc -1.958384e+00 -5.329076e+01 < Electronic energy(SCF): -1.229847e+01 -3.346610e+02 > Electronic energy(SCF): 3.813655e+00 1.037757e+02 < Core repulsion energy: 2.183449e+01 5.941516e+02 > Core repulsion energy: 2.184549e+01 5.944507e+02 < Total Dipole moment(SCF): -4.145596e-02 -3.785323e-02 -9.692350e-03 5.696846e-02 -1.053706e-01 -9.621333e-02 -2.463550e-02 1.447994e-01 > Total Dipole moment(SCF): 6.771660e+00 -1.778842e-01 -2.305962e-02 6.774035e+00 1.721185e+01 -4.521367e-01 -5.861171e-02 1.721788e+01 < Electronic Dipole moment(SCF): -1.099656e-02 -8.958007e-03 2.297317e-03 1.436830e-02 -2.795048e-02 -2.276899e-02 5.839199e-03 3.652057e-02 > Electronic Dipole moment(SCF): 6.809794e+00 -1.616969e-01 -1.285545e-02 6.811725e+00 1.730877e+01 -4.109926e-01 -3.267530e-02 1.731368e+01 < Core Dipole moment: -3.045939e-02 -2.889522e-02 -1.198967e-02 4.366304e-02 -7.742007e-02 -7.344434e-02 -3.047470e-02 1.109804e-01 > Core Dipole moment: -3.813427e-02 -1.618736e-02 -1.020417e-02 4.266589e-02 -9.692766e-02 -4.114418e-02 -2.593641e-02 1.084459e-01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.699669e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.688065e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.322765e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.632771e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.880743e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.909334e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.796469e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.335261e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -7.823894e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.549417e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 > > Davidson iter=11 > Dimension of the expansion vectors reaches to the dimension of the CIS-matrix. > Hence, we go to the Direct-CIS. > ====== DONE: Davidson-CIS ===== < Davidson for PM3/PDDG-CIS met convergence criterion(^^b > ====== START: Direct-CIS ===== < ====== DONE: Davidson-CIS ===== > ====== DONE: Direct-CIS ===== < Excitation energies: 1 2.784036e-01 7.575809e+00 -6.049866e-01 (6 -> 9) < Excitation energies: 2 2.786847e-01 7.583458e+00 7.956469e-01 (6 -> 7) < Excitation energies: 3 2.840524e-01 7.729521e+00 8.977067e-01 (5 -> 7) < Excitation energies: 4 2.894145e-01 7.875432e+00 8.658260e-01 (6 -> 8) > Excitation energies: 1 -5.252158e-02 -1.429196e+00 3.383196e-04 (6 -> 7) > Excitation energies: 2 -3.401550e-02 -9.256162e-01 3.427735e-02 (6 -> 7) > Excitation energies: 3 -1.959190e-02 -5.331269e-01 2.979985e-02 (6 -> 8) > Excitation energies: 4 2.616451e-02 7.119783e-01 9.778168e-01 (6 -> 7) < Total dipole moment: 0 -4.145596e-02 -3.785323e-02 -9.692350e-03 5.696846e-02 -1.053706e-01 -9.621333e-02 -2.463550e-02 1.447994e-01 < Total dipole moment: 1 -3.906443e-02 -2.772517e-02 1.056793e-02 4.905503e-02 -9.929190e-02 -7.047037e-02 2.686100e-02 1.246855e-01 < Total dipole moment: 2 -2.872488e-02 -3.032607e-02 -3.181036e-03 4.189163e-02 -7.301138e-02 -7.708120e-02 -8.085389e-03 1.064779e-01 < Total dipole moment: 3 -1.185132e-01 -4.324677e-02 -1.901500e-02 1.275823e-01 -3.012306e-01 -1.099224e-01 -4.833132e-02 3.242819e-01 < Total dipole moment: 4 3.884296e-02 -7.283846e-02 -2.986063e-02 8.778311e-02 9.872898e-02 -1.851369e-01 -7.589816e-02 2.231225e-01 > Total dipole moment: 0 6.771660e+00 -1.778842e-01 -2.305962e-02 6.774035e+00 1.721185e+01 -4.521367e-01 -5.861171e-02 1.721788e+01 > Total dipole moment: 1 6.771660e+00 -1.778842e-01 -2.305962e-02 6.774035e+00 1.721185e+01 -4.521367e-01 -5.861171e-02 1.721788e+01 > Total dipole moment: 2 6.773023e+00 -1.779035e-01 -2.305752e-02 6.775398e+00 1.721531e+01 -4.521856e-01 -5.860638e-02 1.722135e+01 > Total dipole moment: 3 6.772880e+00 -1.779172e-01 -2.307069e-02 6.775256e+00 1.721495e+01 -4.522206e-01 -5.863987e-02 1.722099e+01 > Total dipole moment: 4 7.879320e+00 -1.935074e-01 -2.134842e-02 7.881725e+00 2.002724e+01 -4.918467e-01 -5.426228e-02 2.003335e+01 < Electronic dipole moment: 0 -1.099656e-02 -8.958007e-03 2.297317e-03 1.436830e-02 -2.795048e-02 -2.276899e-02 5.839199e-03 3.652057e-02 < Electronic dipole moment: 1 -8.605039e-03 1.170051e-03 2.255760e-02 2.417149e-02 -2.187183e-02 2.973974e-03 5.733570e-02 6.143781e-02 < Electronic dipole moment: 2 1.734512e-03 -1.430848e-03 8.808631e-03 9.091085e-03 4.408690e-03 -3.636853e-03 2.238931e-02 2.310724e-02 < Electronic dipole moment: 3 -8.805383e-02 -1.435155e-02 -7.025333e-03 8.949190e-02 -2.238106e-01 -3.647801e-02 -1.785662e-02 2.274658e-01 < Electronic dipole moment: 4 6.930236e-02 -4.394324e-02 -1.787096e-02 8.398331e-02 1.761491e-01 -1.116926e-01 -4.542346e-02 2.134643e-01 > Electronic dipole moment: 0 6.809794e+00 -1.616969e-01 -1.285545e-02 6.811725e+00 1.730877e+01 -4.109926e-01 -3.267530e-02 1.731368e+01 > Electronic dipole moment: 1 6.809794e+00 -1.616969e-01 -1.285545e-02 6.811726e+00 1.730877e+01 -4.109926e-01 -3.267530e-02 1.731368e+01 > Electronic dipole moment: 2 6.811157e+00 -1.617161e-01 -1.285335e-02 6.813089e+00 1.731224e+01 -4.110414e-01 -3.266997e-02 1.731715e+01 > Electronic dipole moment: 3 6.811014e+00 -1.617299e-01 -1.286653e-02 6.812946e+00 1.731187e+01 -4.110764e-01 -3.270346e-02 1.731679e+01 > Electronic dipole moment: 4 7.917454e+00 -1.773200e-01 -1.114425e-02 7.919447e+00 2.012417e+01 -4.507025e-01 -2.832587e-02 2.012923e+01 < Transition dipole moment: 0 -> 1 1.592804e-01 3.051511e-01 6.744291e-01 7.571935e-01 4.048506e-01 7.756168e-01 1.714228e+00 1.924594e+00 < Transition dipole moment: 0 -> 2 1.949267e-02 7.313010e-02 1.097596e+00 1.100202e+00 4.954544e-02 1.858782e-01 2.789811e+00 2.796436e+00 < Transition dipole moment: 0 -> 3 1.730053e-01 1.275410e+00 -2.317809e-01 1.307794e+00 4.397357e-01 3.241770e+00 -5.891284e-01 3.324081e+00 < Transition dipole moment: 0 -> 4 9.384489e-03 3.209791e-02 1.259394e-01 1.303038e-01 2.385300e-02 8.158477e-02 3.201060e-01 3.311992e-01 > Transition dipole moment: 0 -> 1 -3.787308e-04 6.597048e-06 8.593243e-07 3.787892e-04 -9.626379e-04 1.676803e-05 2.184185e-06 9.627864e-04 > Transition dipole moment: 0 -> 2 -3.833087e-02 6.369086e-04 -8.201556e-05 3.833625e-02 -9.742738e-02 1.618861e-03 -2.084628e-04 9.744105e-02 > Transition dipole moment: 0 -> 3 -1.318632e-02 6.077455e-05 -4.200331e-03 1.383928e-02 -3.351630e-02 1.544735e-04 -1.067618e-02 3.517594e-02 > Transition dipole moment: 0 -> 4 -1.095044e+00 1.949477e-02 -2.261202e-03 1.095220e+00 -2.783325e+00 4.955076e-02 -5.747404e-03 2.783772e+00 < Energy of MO: 0 occ -1.297333e+00 -3.530250e+01 < Energy of MO: 1 occ -8.478286e-01 -2.307077e+01 < Energy of MO: 2 occ -5.670927e-01 -1.543150e+01 < Energy of MO: 3 occ -5.634427e-01 -1.533218e+01 < Energy of MO: 4 occ -5.009822e-01 -1.363253e+01 < Energy of MO: 5 occ -4.362440e-01 -1.187090e+01 < Energy of MO: 6 occ -4.318313e-01 -1.175082e+01 < Energy of MO: 7 unocc 1.407368e-01 3.829674e+00 < Energy of MO: 8 unocc 1.507079e-01 4.101003e+00 < Energy of MO: 9 unocc 1.615024e-01 4.394739e+00 < Energy of MO: 10 unocc 1.651277e-01 4.493389e+00 < Energy of MO: 11 unocc 1.794511e-01 4.883151e+00 < Energy of MO: 12 unocc 1.913585e-01 5.207171e+00 < Energy of MO: 13 unocc 1.954307e-01 5.317983e+00 > Energy of MO: 0 occ -3.515763e+00 -9.566956e+01 > Energy of MO: 1 occ -3.064464e+00 -8.338898e+01 > Energy of MO: 2 occ -2.767085e+00 -7.529681e+01 > Energy of MO: 3 occ -2.763311e+00 -7.519413e+01 > Energy of MO: 4 occ -2.668868e+00 -7.262417e+01 > Energy of MO: 5 occ -2.603170e+00 -7.083642e+01 > Energy of MO: 6 occ -2.546481e+00 -6.929382e+01 > Energy of MO: 7 unocc -2.482193e+00 -6.754445e+01 > Energy of MO: 8 unocc -2.447922e+00 -6.661189e+01 > Energy of MO: 9 unocc -2.444622e+00 -6.652208e+01 > Energy of MO: 10 unocc -2.392320e+00 -6.509887e+01 > Energy of MO: 11 unocc -2.040481e+00 -5.552477e+01 > Energy of MO: 12 unocc -1.970921e+00 -5.363193e+01 > Energy of MO: 13 unocc -1.955571e+00 -5.321421e+01 < Electronic energy(SCF): -1.229899e+01 -3.346752e+02 > Electronic energy(SCF): 3.764739e+00 1.024446e+02 < Core repulsion energy: 2.185811e+01 5.947942e+02 > Core repulsion energy: 2.185223e+01 5.946341e+02 < Total Dipole moment(SCF): -2.918059e-02 -3.832191e-02 -3.165191e-02 5.763609e-02 -7.416968e-02 -9.740460e-02 -8.045115e-02 1.464964e-01 > Total Dipole moment(SCF): 6.768342e+00 -1.321544e-01 -4.102294e-02 6.769756e+00 1.720341e+01 -3.359031e-01 -1.042699e-01 1.720701e+01 < Electronic Dipole moment(SCF): 3.334086e-02 -1.881673e-02 2.589089e-02 4.621710e-02 8.474402e-02 -4.782736e-02 6.580808e-02 1.174722e-01 > Electronic Dipole moment(SCF): 6.815154e+00 -1.235195e-01 -1.943283e-03 6.816274e+00 1.732240e+01 -3.139552e-01 -4.939333e-03 1.732524e+01 < Core Dipole moment: -6.252145e-02 -1.950519e-02 -5.754280e-02 8.718117e-02 -1.589137e-01 -4.957725e-02 -1.462592e-01 2.215925e-01 > Core Dipole moment: -4.681263e-02 -8.634961e-03 -3.907966e-02 6.158899e-02 -1.189859e-01 -2.194789e-02 -9.933060e-02 1.565436e-01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.707015e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.667588e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.070240e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.663523e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.915609e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.911729e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.975537e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.209396e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -7.991996e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.547056e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 > > Davidson iter=10 > > Davidson iter=11 > Dimension of the expansion vectors reaches to the dimension of the CIS-matrix. > Hence, we go to the Direct-CIS. > ====== DONE: Davidson-CIS ===== < Davidson for PM3/PDDG-CIS met convergence criterion(^^b > ====== START: Direct-CIS ===== < ====== DONE: Davidson-CIS ===== > ====== DONE: Direct-CIS ===== < Excitation energies: 1 2.777858e-01 7.558996e+00 -6.164759e-01 (6 -> 9) < Excitation energies: 2 2.792241e-01 7.598134e+00 8.903656e-01 (6 -> 7) < Excitation energies: 3 2.825116e-01 7.687593e+00 8.884821e-01 (5 -> 7) < Excitation energies: 4 2.906630e-01 7.909406e+00 8.425856e-01 (6 -> 8) > Excitation energies: 1 -5.250506e-02 -1.428747e+00 7.701431e-03 (6 -> 7) > Excitation energies: 2 -3.459985e-02 -9.415173e-01 1.985201e-02 (6 -> 7) > Excitation energies: 3 -1.925824e-02 -5.240477e-01 2.402118e-02 (6 -> 8) > Excitation energies: 4 2.558323e-02 6.961606e-01 9.784715e-01 (6 -> 7) < Total dipole moment: 0 -2.918059e-02 -3.832191e-02 -3.165191e-02 5.763609e-02 -7.416968e-02 -9.740460e-02 -8.045115e-02 1.464964e-01 < Total dipole moment: 1 -2.446785e-02 -2.308841e-02 1.578414e-02 3.716032e-02 -6.219108e-02 -5.868489e-02 4.011930e-02 9.445213e-02 < Total dipole moment: 2 -2.227446e-02 -3.714011e-02 -1.571437e-02 4.607038e-02 -5.661604e-02 -9.440075e-02 -3.994195e-02 1.170993e-01 < Total dipole moment: 3 -1.048292e-01 -4.941835e-02 -4.975760e-02 1.261235e-01 -2.664492e-01 -1.256089e-01 -1.264712e-01 3.205741e-01 < Total dipole moment: 4 9.040691e-02 -7.038224e-02 -9.217562e-02 1.470490e-01 2.297915e-01 -1.788938e-01 -2.342871e-01 3.737614e-01 > Total dipole moment: 0 6.768342e+00 -1.321544e-01 -4.102294e-02 6.769756e+00 1.720341e+01 -3.359031e-01 -1.042699e-01 1.720701e+01 > Total dipole moment: 1 6.768412e+00 -1.321549e-01 -4.102228e-02 6.769826e+00 1.720359e+01 -3.359042e-01 -1.042683e-01 1.720718e+01 > Total dipole moment: 2 6.768825e+00 -1.321577e-01 -4.101867e-02 6.770239e+00 1.720464e+01 -3.359114e-01 -1.042591e-01 1.720823e+01 > Total dipole moment: 3 6.769064e+00 -1.321701e-01 -4.102634e-02 6.770479e+00 1.720525e+01 -3.359430e-01 -1.042786e-01 1.720884e+01 > Total dipole moment: 4 7.898016e+00 -1.391079e-01 -3.040067e-02 7.899300e+00 2.007476e+01 -3.535770e-01 -7.727080e-02 2.007802e+01 < Electronic dipole moment: 0 3.334086e-02 -1.881673e-02 2.589089e-02 4.621710e-02 8.474402e-02 -4.782736e-02 6.580808e-02 1.174722e-01 < Electronic dipole moment: 1 3.805360e-02 -3.583221e-03 7.332694e-02 8.269073e-02 9.672261e-02 -9.107640e-03 1.863785e-01 2.101789e-01 < Electronic dipole moment: 2 4.024699e-02 -1.763492e-02 4.182843e-02 6.066653e-02 1.022977e-01 -4.482351e-02 1.063173e-01 1.541990e-01 < Electronic dipole moment: 3 -4.230771e-02 -2.991317e-02 7.785199e-03 5.239608e-02 -1.075355e-01 -7.603170e-02 1.978801e-02 1.331776e-01 < Electronic dipole moment: 4 1.529284e-01 -5.087706e-02 -3.463282e-02 1.648484e-01 3.887052e-01 -1.293166e-01 -8.802787e-02 4.190029e-01 > Electronic dipole moment: 0 6.815154e+00 -1.235195e-01 -1.943283e-03 6.816274e+00 1.732240e+01 -3.139552e-01 -4.939333e-03 1.732524e+01 > Electronic dipole moment: 1 6.815224e+00 -1.235199e-01 -1.942624e-03 6.816344e+00 1.732258e+01 -3.139563e-01 -4.937660e-03 1.732542e+01 > Electronic dipole moment: 2 6.815637e+00 -1.235227e-01 -1.939014e-03 6.816757e+00 1.732363e+01 -3.139635e-01 -4.928482e-03 1.732647e+01 > Electronic dipole moment: 3 6.815877e+00 -1.235351e-01 -1.946683e-03 6.816997e+00 1.732423e+01 -3.139951e-01 -4.947976e-03 1.732708e+01 > Electronic dipole moment: 4 7.944829e+00 -1.304729e-01 8.678992e-03 7.945905e+00 2.019374e+01 -3.316291e-01 2.205980e-02 2.019648e+01 < Transition dipole moment: 0 -> 1 -1.731313e-01 -2.568473e-01 -2.759653e-01 4.148515e-01 -4.400559e-01 -6.528408e-01 -7.014339e-01 1.054448e+00 < Transition dipole moment: 0 -> 2 9.507768e-04 -1.415992e-01 -1.268401e+00 1.276281e+00 2.416634e-03 -3.599093e-01 -3.223955e+00 3.243983e+00 < Transition dipole moment: 0 -> 3 8.251437e-02 1.278434e+00 -2.115248e-01 1.298440e+00 2.097306e-01 3.249456e+00 -5.376426e-01 3.300305e+00 < Transition dipole moment: 0 -> 4 1.118843e-03 -1.093312e-01 -1.462370e-01 1.825920e-01 2.843815e-03 -2.778922e-01 -3.716975e-01 4.641026e-01 > Transition dipole moment: 0 -> 1 -8.540330e-03 7.646370e-05 -7.362924e-05 8.540990e-03 -2.170736e-02 1.943514e-04 -1.871469e-04 2.170904e-02 > Transition dipole moment: 0 -> 2 -2.195923e-02 1.616149e-05 -7.266068e-04 2.197125e-02 -5.581481e-02 4.107843e-05 -1.846851e-03 5.584537e-02 > Transition dipole moment: 0 -> 3 -6.622376e-03 -5.521940e-04 -3.442063e-03 7.483888e-03 -1.683240e-02 -1.403537e-03 -8.748854e-03 1.902215e-02 > Transition dipole moment: 0 -> 4 -1.085196e+00 1.018974e-02 -1.190960e-02 1.085309e+00 -2.758294e+00 2.589974e-02 -3.027120e-02 2.758581e+00 < Energy of MO: 0 occ -1.296121e+00 -3.526954e+01 < Energy of MO: 1 occ -8.481346e-01 -2.307910e+01 < Energy of MO: 2 occ -5.675656e-01 -1.544437e+01 < Energy of MO: 3 occ -5.620083e-01 -1.529315e+01 < Energy of MO: 4 occ -5.007327e-01 -1.362574e+01 < Energy of MO: 5 occ -4.374523e-01 -1.190378e+01 < Energy of MO: 6 occ -4.308109e-01 -1.172306e+01 < Energy of MO: 7 unocc 1.406776e-01 3.828062e+00 < Energy of MO: 8 unocc 1.507374e-01 4.101806e+00 < Energy of MO: 9 unocc 1.605364e-01 4.368452e+00 < Energy of MO: 10 unocc 1.654854e-01 4.503124e+00 < Energy of MO: 11 unocc 1.799546e-01 4.896853e+00 < Energy of MO: 12 unocc 1.897702e-01 5.163951e+00 < Energy of MO: 13 unocc 1.964060e-01 5.344523e+00 > Energy of MO: 0 occ -3.514015e+00 -9.562199e+01 > Energy of MO: 1 occ -3.066135e+00 -8.343444e+01 > Energy of MO: 2 occ -2.765160e+00 -7.524444e+01 > Energy of MO: 3 occ -2.764056e+00 -7.521438e+01 > Energy of MO: 4 occ -2.669717e+00 -7.264728e+01 > Energy of MO: 5 occ -2.604297e+00 -7.086709e+01 > Energy of MO: 6 occ -2.545470e+00 -6.926631e+01 > Energy of MO: 7 unocc -2.482129e+00 -6.754269e+01 > Energy of MO: 8 unocc -2.446020e+00 -6.656012e+01 > Energy of MO: 9 unocc -2.445914e+00 -6.655725e+01 > Energy of MO: 10 unocc -2.393179e+00 -6.512224e+01 > Energy of MO: 11 unocc -2.043707e+00 -5.561255e+01 > Energy of MO: 12 unocc -1.974941e+00 -5.374130e+01 > Energy of MO: 13 unocc -1.955461e+00 -5.321122e+01 < Electronic energy(SCF): -1.229884e+01 -3.346711e+02 > Electronic energy(SCF): 3.776118e+00 1.027542e+02 < Core repulsion energy: 2.184413e+01 5.944139e+02 > Core repulsion energy: 2.183226e+01 5.940908e+02 < Total Dipole moment(SCF): 5.484051e-03 -1.376863e-02 -1.816611e-02 2.344478e-02 1.393907e-02 -3.499637e-02 -4.617366e-02 5.959069e-02 > Total Dipole moment(SCF): 6.825071e+00 -1.651204e-01 -2.399506e-02 6.827111e+00 1.734760e+01 -4.196943e-01 -6.098938e-02 1.735279e+01 < Electronic Dipole moment(SCF): 5.523218e-03 -6.147233e-03 -1.298529e-02 1.539195e-02 1.403862e-02 -1.562471e-02 -3.300533e-02 3.912245e-02 > Electronic Dipole moment(SCF): 6.828716e+00 -1.561177e-01 -1.772740e-02 6.830523e+00 1.735687e+01 -3.968117e-01 -4.505857e-02 1.736146e+01 < Core Dipole moment: -3.916705e-05 -7.621397e-03 -5.180820e-03 9.215646e-03 -9.955272e-05 -1.937166e-02 -1.316833e-02 2.342384e-02 > Core Dipole moment: -3.644066e-03 -9.002705e-03 -6.267662e-03 1.155904e-02 -9.262294e-03 -2.288260e-02 -1.593081e-02 2.938016e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.684640e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.689042e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.283136e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.726716e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.839928e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.868362e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.763938e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.254732e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -7.950591e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.550287e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 > > Davidson iter=11 > Dimension of the expansion vectors reaches to the dimension of the CIS-matrix. > Hence, we go to the Direct-CIS. > ====== DONE: Davidson-CIS ===== < Davidson for PM3/PDDG-CIS met convergence criterion(^^b > ====== START: Direct-CIS ===== < ====== DONE: Davidson-CIS ===== > ====== DONE: Direct-CIS ===== < Excitation energies: 1 2.779762e-01 7.564178e+00 6.418890e-01 (6 -> 9) < Excitation energies: 2 2.786173e-01 7.581624e+00 8.819449e-01 (6 -> 7) < Excitation energies: 3 2.832571e-01 7.707880e+00 8.987384e-01 (5 -> 7) < Excitation energies: 4 2.893214e-01 7.872898e+00 8.724943e-01 (6 -> 8) > Excitation energies: 1 -5.250021e-02 -1.428615e+00 6.003717e-04 (6 -> 7) > Excitation energies: 2 -3.265690e-02 -8.886465e-01 2.347456e-02 (6 -> 7) > Excitation energies: 3 -2.077589e-02 -5.653452e-01 1.498655e-02 (6 -> 8) > Excitation energies: 4 2.559017e-02 6.963494e-01 9.782351e-01 (6 -> 7) < Total dipole moment: 0 5.484051e-03 -1.376863e-02 -1.816611e-02 2.344478e-02 1.393907e-02 -3.499637e-02 -4.617366e-02 5.959069e-02 < Total dipole moment: 1 1.047777e-02 -9.544173e-03 4.997571e-04 1.418184e-02 2.663183e-02 -2.425887e-02 1.270256e-03 3.604665e-02 < Total dipole moment: 2 3.050432e-02 -1.510874e-02 -1.563291e-02 3.745898e-02 7.753426e-02 -3.840259e-02 -3.973490e-02 9.521126e-02 < Total dipole moment: 3 -2.208451e-02 -1.218992e-02 -2.703211e-02 3.697370e-02 -5.613323e-02 -3.098370e-02 -6.870878e-02 9.397780e-02 < Total dipole moment: 4 1.985772e-02 -2.307295e-02 -4.269314e-02 5.243467e-02 5.047330e-02 -5.864561e-02 -1.085152e-01 1.332757e-01 > Total dipole moment: 0 6.825071e+00 -1.651204e-01 -2.399506e-02 6.827111e+00 1.734760e+01 -4.196943e-01 -6.098938e-02 1.735279e+01 > Total dipole moment: 1 6.825072e+00 -1.651204e-01 -2.399506e-02 6.827111e+00 1.734761e+01 -4.196943e-01 -6.098938e-02 1.735279e+01 > Total dipole moment: 2 6.825754e+00 -1.651325e-01 -2.399459e-02 6.827793e+00 1.734934e+01 -4.197252e-01 -6.098817e-02 1.735452e+01 > Total dipole moment: 3 6.825726e+00 -1.651337e-01 -2.399810e-02 6.827766e+00 1.734927e+01 -4.197281e-01 -6.099709e-02 1.735445e+01 > Total dipole moment: 4 7.950800e+00 -1.851275e-01 -2.294211e-02 7.952988e+00 2.020892e+01 -4.705472e-01 -5.831305e-02 2.021448e+01 < Electronic dipole moment: 0 5.523218e-03 -6.147233e-03 -1.298529e-02 1.539195e-02 1.403862e-02 -1.562471e-02 -3.300533e-02 3.912245e-02 < Electronic dipole moment: 1 1.051693e-02 -1.922776e-03 5.680577e-03 1.210669e-02 2.673138e-02 -4.887210e-03 1.443859e-02 3.077214e-02 < Electronic dipole moment: 2 3.054349e-02 -7.487342e-03 -1.045209e-02 3.313927e-02 7.763381e-02 -1.903093e-02 -2.656657e-02 8.423163e-02 < Electronic dipole moment: 3 -2.204534e-02 -4.568526e-03 -2.185129e-02 3.137431e-02 -5.603368e-02 -1.161204e-02 -5.554045e-02 7.974556e-02 < Electronic dipole moment: 4 1.989689e-02 -1.545156e-02 -3.751232e-02 4.518640e-02 5.057286e-02 -3.927395e-02 -9.534683e-02 1.148524e-01 > Electronic dipole moment: 0 6.828716e+00 -1.561177e-01 -1.772740e-02 6.830523e+00 1.735687e+01 -3.968117e-01 -4.505857e-02 1.736146e+01 > Electronic dipole moment: 1 6.828716e+00 -1.561177e-01 -1.772740e-02 6.830523e+00 1.735687e+01 -3.968117e-01 -4.505857e-02 1.736146e+01 > Electronic dipole moment: 2 6.829398e+00 -1.561298e-01 -1.772693e-02 6.831205e+00 1.735860e+01 -3.968426e-01 -4.505736e-02 1.736320e+01 > Electronic dipole moment: 3 6.829371e+00 -1.561310e-01 -1.773043e-02 6.831178e+00 1.735853e+01 -3.968455e-01 -4.506628e-02 1.736313e+01 > Electronic dipole moment: 4 7.954444e+00 -1.761248e-01 -1.667445e-02 7.956411e+00 2.021818e+01 -4.476646e-01 -4.238224e-02 2.022318e+01 < Transition dipole moment: 0 -> 1 -1.723882e-01 -2.820099e-01 -3.626460e-01 4.906724e-01 -4.381672e-01 -7.167979e-01 -9.217543e-01 1.247165e+00 < Transition dipole moment: 0 -> 2 1.330325e-02 8.341701e-02 1.259134e+00 1.261964e+00 3.381351e-02 2.120249e-01 3.200400e+00 3.207594e+00 < Transition dipole moment: 0 -> 3 1.521316e-01 1.280630e+00 -1.607860e-01 1.299619e+00 3.866801e-01 3.255038e+00 -4.086774e-01 3.303303e+00 < Transition dipole moment: 0 -> 4 -1.850264e-03 1.975135e-02 3.445152e-02 3.975483e-02 -4.702904e-03 5.020293e-02 8.756705e-02 1.010467e-01 > Transition dipole moment: 0 -> 1 -6.657263e-04 1.664622e-05 2.317995e-06 6.659385e-04 -1.692108e-03 4.231047e-05 5.891756e-06 1.692647e-03 > Transition dipole moment: 0 -> 2 -2.563269e-02 -1.485021e-04 -1.749088e-04 2.563372e-02 -6.515181e-02 -3.774547e-04 -4.445740e-04 6.515442e-02 > Transition dipole moment: 0 -> 3 -1.179183e-02 -1.114691e-03 -2.588714e-03 1.212399e-02 -2.997184e-02 -2.833262e-03 -6.579857e-03 3.081612e-02 > Transition dipole moment: 0 -> 4 -1.086000e+00 2.941248e-02 -5.111031e-04 1.086398e+00 -2.760337e+00 7.475907e-02 -1.299095e-03 2.761349e+00 < Beads kinetic 4.267001e-06 1.161119e-04 < Beads harmonic 1.660371e-04 4.518136e-03 > Beads kinetic 6.207903e-03 1.689270e-01 > Beads harmonic 7.015994e-05 1.909164e-03 < (inc. core rep.) -3.606213e+01 -9.813082e+02 < Total -3.606196e+01 -9.813036e+02 < Error 1.336531e-11 3.636915e-10 > (inc. core rep.) 1.119699e+01 3.046879e+02 > Total 1.120326e+01 3.048588e+02 > Error 4.903085e-03 1.334208e-01 < Energy of MO: 0 occ -1.295228e+00 -3.524524e+01 < Energy of MO: 1 occ -8.485481e-01 -2.309035e+01 < Energy of MO: 2 occ -5.676455e-01 -1.544654e+01 < Energy of MO: 3 occ -5.617198e-01 -1.528530e+01 < Energy of MO: 4 occ -4.992312e-01 -1.358488e+01 < Energy of MO: 5 occ -4.385481e-01 -1.193360e+01 < Energy of MO: 6 occ -4.311108e-01 -1.173121e+01 < Energy of MO: 7 unocc 1.404750e-01 3.822551e+00 < Energy of MO: 8 unocc 1.504919e-01 4.095125e+00 < Energy of MO: 9 unocc 1.605861e-01 4.369806e+00 < Energy of MO: 10 unocc 1.661583e-01 4.521433e+00 < Energy of MO: 11 unocc 1.793256e-01 4.879736e+00 < Energy of MO: 12 unocc 1.897413e-01 5.163164e+00 < Energy of MO: 13 unocc 1.966583e-01 5.351388e+00 > Energy of MO: 0 occ -3.517857e+00 -9.572653e+01 > Energy of MO: 1 occ -3.068100e+00 -8.348792e+01 > Energy of MO: 2 occ -2.769194e+00 -7.535421e+01 > Energy of MO: 3 occ -2.767589e+00 -7.531052e+01 > Energy of MO: 4 occ -2.672484e+00 -7.272258e+01 > Energy of MO: 5 occ -2.607269e+00 -7.094796e+01 > Energy of MO: 6 occ -2.548531e+00 -6.934960e+01 > Energy of MO: 7 unocc -2.485020e+00 -6.762138e+01 > Energy of MO: 8 unocc -2.450309e+00 -6.667683e+01 > Energy of MO: 9 unocc -2.448331e+00 -6.662301e+01 > Energy of MO: 10 unocc -2.396053e+00 -6.520044e+01 > Energy of MO: 11 unocc -2.046645e+00 -5.569250e+01 > Energy of MO: 12 unocc -1.977959e+00 -5.382343e+01 > Energy of MO: 13 unocc -1.956906e+00 -5.325055e+01 < Electronic energy(SCF): -1.229847e+01 -3.346610e+02 > Electronic energy(SCF): 3.802442e+00 1.034705e+02 < Core repulsion energy: 2.183443e+01 5.941498e+02 > Core repulsion energy: 2.183645e+01 5.942048e+02 < Total Dipole moment(SCF): -4.142911e-02 -3.781978e-02 -9.698461e-03 5.692774e-02 -1.053023e-01 -9.612832e-02 -2.465103e-02 1.446959e-01 > Total Dipole moment(SCF): 6.778191e+00 -1.781358e-01 -2.312400e-02 6.780571e+00 1.722845e+01 -4.527762e-01 -5.877537e-02 1.723450e+01 < Electronic Dipole moment(SCF): -1.097167e-02 -8.945688e-03 2.309290e-03 1.434349e-02 -2.788721e-02 -2.273768e-02 5.869630e-03 3.645752e-02 > Electronic Dipole moment(SCF): 6.816911e+00 -1.618934e-01 -1.293091e-02 6.818845e+00 1.732686e+01 -4.114919e-01 -3.286710e-02 1.733178e+01 < Core Dipole moment: -3.045744e-02 -2.887410e-02 -1.200775e-02 4.365267e-02 -7.741512e-02 -7.339065e-02 -3.052066e-02 1.109540e-01 > Core Dipole moment: -3.871954e-02 -1.624247e-02 -1.019309e-02 4.320787e-02 -9.841528e-02 -4.128426e-02 -2.590826e-02 1.098235e-01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.699626e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.688014e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.322699e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.632487e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.880632e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.909196e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.796261e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.335126e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -7.857406e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.550522e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 > > Davidson iter=11 > Dimension of the expansion vectors reaches to the dimension of the CIS-matrix. > Hence, we go to the Direct-CIS. > ====== DONE: Davidson-CIS ===== < Davidson for PM3/PDDG-CIS met convergence criterion(^^b > ====== START: Direct-CIS ===== < ====== DONE: Davidson-CIS ===== > ====== DONE: Direct-CIS ===== < Excitation energies: 1 2.784002e-01 7.575714e+00 -6.042966e-01 (6 -> 9) < Excitation energies: 2 2.786828e-01 7.583405e+00 7.942513e-01 (6 -> 7) < Excitation energies: 3 2.840493e-01 7.729437e+00 8.977196e-01 (5 -> 7) < Excitation energies: 4 2.894126e-01 7.875381e+00 8.658216e-01 (6 -> 8) > Excitation energies: 1 -5.246541e-02 -1.427668e+00 3.442116e-04 (6 -> 7) > Excitation energies: 2 -3.379735e-02 -9.196800e-01 3.452289e-02 (6 -> 7) > Excitation energies: 3 -1.972991e-02 -5.368824e-01 3.047719e-02 (6 -> 8) > Excitation energies: 4 2.605434e-02 7.089804e-01 9.778809e-01 (6 -> 7) < Total dipole moment: 0 -4.142911e-02 -3.781978e-02 -9.698461e-03 5.692774e-02 -1.053023e-01 -9.612832e-02 -2.465103e-02 1.446959e-01 < Total dipole moment: 1 -3.900995e-02 -2.774691e-02 1.056243e-02 4.902277e-02 -9.915342e-02 -7.052564e-02 2.684703e-02 1.246035e-01 < Total dipole moment: 2 -2.870082e-02 -3.022494e-02 -3.169379e-03 4.180106e-02 -7.295021e-02 -7.682414e-02 -8.055760e-03 1.062477e-01 < Total dipole moment: 3 -1.184591e-01 -4.321059e-02 -1.903033e-02 1.275221e-01 -3.010932e-01 -1.098304e-01 -4.837027e-02 3.241288e-01 < Total dipole moment: 4 3.885141e-02 -7.279616e-02 -2.989117e-02 8.776215e-02 9.875045e-02 -1.850294e-01 -7.597579e-02 2.230692e-01 > Total dipole moment: 0 6.778191e+00 -1.781358e-01 -2.312400e-02 6.780571e+00 1.722845e+01 -4.527762e-01 -5.877537e-02 1.723450e+01 > Total dipole moment: 1 6.778192e+00 -1.781358e-01 -2.312400e-02 6.780571e+00 1.722845e+01 -4.527762e-01 -5.877537e-02 1.723450e+01 > Total dipole moment: 2 6.779578e+00 -1.781555e-01 -2.312190e-02 6.781958e+00 1.723197e+01 -4.528261e-01 -5.877003e-02 1.723802e+01 > Total dipole moment: 3 6.779459e+00 -1.781702e-01 -2.313564e-02 6.781840e+00 1.723167e+01 -4.528637e-01 -5.880495e-02 1.723772e+01 > Total dipole moment: 4 7.889106e+00 -1.938882e-01 -2.143549e-02 7.891517e+00 2.005211e+01 -4.928147e-01 -5.448360e-02 2.005824e+01 < Electronic dipole moment: 0 -1.097167e-02 -8.945688e-03 2.309290e-03 1.434349e-02 -2.788721e-02 -2.273768e-02 5.869630e-03 3.645752e-02 < Electronic dipole moment: 1 -8.552505e-03 1.127182e-03 2.257018e-02 2.416256e-02 -2.173830e-02 2.865010e-03 5.736770e-02 6.141510e-02 < Electronic dipole moment: 2 1.756628e-03 -1.350841e-03 8.838372e-03 9.111933e-03 4.464905e-03 -3.433495e-03 2.246490e-02 2.316023e-02 < Electronic dipole moment: 3 -8.800170e-02 -1.433650e-02 -7.022575e-03 8.943797e-02 -2.236780e-01 -3.643975e-02 -1.784961e-02 2.273287e-01 < Electronic dipole moment: 4 6.930885e-02 -4.392206e-02 -1.788342e-02 8.398024e-02 1.761656e-01 -1.116388e-01 -4.545513e-02 2.134565e-01 > Electronic dipole moment: 0 6.816911e+00 -1.618934e-01 -1.293091e-02 6.818845e+00 1.732686e+01 -4.114919e-01 -3.286710e-02 1.733178e+01 > Electronic dipole moment: 1 6.816911e+00 -1.618934e-01 -1.293091e-02 6.818845e+00 1.732686e+01 -4.114919e-01 -3.286710e-02 1.733178e+01 > Electronic dipole moment: 2 6.818297e+00 -1.619130e-01 -1.292881e-02 6.820232e+00 1.733039e+01 -4.115419e-01 -3.286176e-02 1.733530e+01 > Electronic dipole moment: 3 6.818179e+00 -1.619278e-01 -1.294255e-02 6.820114e+00 1.733009e+01 -4.115794e-01 -3.289669e-02 1.733500e+01 > Electronic dipole moment: 4 7.927826e+00 -1.776457e-01 -1.124240e-02 7.929824e+00 2.015053e+01 -4.515304e-01 -2.857533e-02 2.015561e+01 < Transition dipole moment: 0 -> 1 1.594488e-01 3.053605e-01 6.777891e-01 7.603072e-01 4.052785e-01 7.761490e-01 1.722769e+00 1.932509e+00 < Transition dipole moment: 0 -> 2 1.892276e-02 7.247573e-02 1.095486e+00 1.098044e+00 4.809686e-02 1.842150e-01 2.784448e+00 2.790949e+00 < Transition dipole moment: 0 -> 3 1.728707e-01 1.275440e+00 -2.319847e-01 1.307842e+00 4.393935e-01 3.241847e+00 -5.896465e-01 3.324202e+00 < Transition dipole moment: 0 -> 4 9.374227e-03 3.212016e-02 1.259053e-01 1.302756e-01 2.382691e-02 8.164132e-02 3.200194e-01 3.311276e-01 > Transition dipole moment: 0 -> 1 -3.847188e-04 6.710408e-06 8.803425e-07 3.847784e-04 -9.778579e-04 1.705616e-05 2.237608e-06 9.780092e-04 > Transition dipole moment: 0 -> 2 -3.854414e-02 6.411130e-04 -8.191640e-05 3.854956e-02 -9.796945e-02 1.629547e-03 -2.082108e-04 9.798322e-02 > Transition dipole moment: 0 -> 3 -1.306580e-02 5.974967e-05 -4.276797e-03 1.374808e-02 -3.320995e-02 1.518685e-04 -1.087054e-02 3.494413e-02 > Transition dipole moment: 0 -> 4 -1.093387e+00 1.949029e-02 -2.213279e-03 1.093563e+00 -2.779114e+00 4.953938e-02 -5.625596e-03 2.779561e+00 < Energy of MO: 0 occ -1.297328e+00 -3.530237e+01 < Energy of MO: 1 occ -8.478270e-01 -2.307073e+01 < Energy of MO: 2 occ -5.670897e-01 -1.543142e+01 < Energy of MO: 3 occ -5.634401e-01 -1.533211e+01 < Energy of MO: 4 occ -5.009875e-01 -1.363267e+01 < Energy of MO: 5 occ -4.362402e-01 -1.187080e+01 < Energy of MO: 6 occ -4.318282e-01 -1.175074e+01 < Energy of MO: 7 unocc 1.407359e-01 3.829649e+00 < Energy of MO: 8 unocc 1.507082e-01 4.101012e+00 < Energy of MO: 9 unocc 1.614999e-01 4.394671e+00 < Energy of MO: 10 unocc 1.651244e-01 4.493300e+00 < Energy of MO: 11 unocc 1.794537e-01 4.883223e+00 < Energy of MO: 12 unocc 1.913576e-01 5.207146e+00 < Energy of MO: 13 unocc 1.954285e-01 5.317922e+00 > Energy of MO: 0 occ -3.513926e+00 -9.561956e+01 > Energy of MO: 1 occ -3.063082e+00 -8.335138e+01 > Energy of MO: 2 occ -2.765822e+00 -7.526244e+01 > Energy of MO: 3 occ -2.762054e+00 -7.515991e+01 > Energy of MO: 4 occ -2.667584e+00 -7.258925e+01 > Energy of MO: 5 occ -2.601865e+00 -7.080091e+01 > Energy of MO: 6 occ -2.545264e+00 -6.926072e+01 > Energy of MO: 7 unocc -2.481055e+00 -6.751348e+01 > Energy of MO: 8 unocc -2.446664e+00 -6.657764e+01 > Energy of MO: 9 unocc -2.443365e+00 -6.648788e+01 > Energy of MO: 10 unocc -2.390965e+00 -6.506198e+01 > Energy of MO: 11 unocc -2.039032e+00 -5.548533e+01 > Energy of MO: 12 unocc -1.969491e+00 -5.359301e+01 > Energy of MO: 13 unocc -1.954110e+00 -5.317448e+01 < Electronic energy(SCF): -1.229899e+01 -3.346752e+02 > Electronic energy(SCF): 3.753646e+00 1.021427e+02 < Core repulsion energy: 2.185804e+01 5.947924e+02 > Core repulsion energy: 2.184322e+01 5.943890e+02 < Total Dipole moment(SCF): -2.914539e-02 -3.829319e-02 -3.162681e-02 5.758539e-02 -7.408020e-02 -9.733161e-02 -8.038734e-02 1.463675e-01 > Total Dipole moment(SCF): 6.774783e+00 -1.323445e-01 -4.093749e-02 6.776199e+00 1.721978e+01 -3.363861e-01 -1.040527e-01 1.722338e+01 < Electronic Dipole moment(SCF): 3.335788e-02 -1.880402e-02 2.590616e-02 4.623277e-02 8.478730e-02 -4.779507e-02 6.584690e-02 1.175120e-01 > Electronic Dipole moment(SCF): 6.822177e+00 -1.236629e-01 -1.853745e-03 6.823298e+00 1.734025e+01 -3.143198e-01 -4.711750e-03 1.734310e+01 < Core Dipole moment: -6.250327e-02 -1.948917e-02 -5.753297e-02 8.715807e-02 -1.588675e-01 -4.953654e-02 -1.462342e-01 2.215337e-01 > Core Dipole moment: -4.739420e-02 -8.681539e-03 -3.908374e-02 6.204126e-02 -1.204641e-01 -2.206628e-02 -9.934098e-02 1.576932e-01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.706970e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.667552e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.070162e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.663332e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.915517e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.911584e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.975393e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.209235e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -8.025140e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.548160e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 > Davidson iter=10 > > Davidson iter=11 > Dimension of the expansion vectors reaches to the dimension of the CIS-matrix. > Hence, we go to the Direct-CIS. < Davidson for PM3/PDDG-CIS met convergence criterion(^^b > ====== DONE: Davidson-CIS ===== < ====== DONE: Davidson-CIS ===== > ====== START: Direct-CIS ===== > > ====== DONE: Direct-CIS ===== < Excitation energies: 1 2.777835e-01 7.558933e+00 -6.164728e-01 (6 -> 9) < Excitation energies: 2 2.792216e-01 7.598068e+00 8.902903e-01 (6 -> 7) < Excitation energies: 3 2.825085e-01 7.687509e+00 8.885039e-01 (5 -> 7) < Excitation energies: 4 2.906611e-01 7.909355e+00 8.426006e-01 (6 -> 8) > Excitation energies: 1 -5.245039e-02 -1.427259e+00 7.704745e-03 (6 -> 7) > Excitation energies: 2 -3.437437e-02 -9.353816e-01 2.006459e-02 (6 -> 7) > Excitation energies: 3 -1.939609e-02 -5.277986e-01 2.469798e-02 (6 -> 8) > Excitation energies: 4 2.547312e-02 6.931645e-01 9.785399e-01 (6 -> 7) < Total dipole moment: 0 -2.914539e-02 -3.829319e-02 -3.162681e-02 5.758539e-02 -7.408020e-02 -9.733161e-02 -8.038734e-02 1.463675e-01 < Total dipole moment: 1 -2.443196e-02 -2.305896e-02 1.580766e-02 3.712840e-02 -6.209985e-02 -5.861004e-02 4.017907e-02 9.437100e-02 < Total dipole moment: 2 -2.220617e-02 -3.710114e-02 -1.569482e-02 4.599930e-02 -5.644247e-02 -9.430170e-02 -3.989227e-02 1.169186e-01 < Total dipole moment: 3 -1.047731e-01 -4.938637e-02 -4.972573e-02 1.260518e-01 -2.663067e-01 -1.255277e-01 -1.263902e-01 3.203918e-01 < Total dipole moment: 4 9.040900e-02 -7.035023e-02 -9.213614e-02 1.470102e-01 2.297968e-01 -1.788125e-01 -2.341868e-01 3.736628e-01 > Total dipole moment: 0 6.774783e+00 -1.323445e-01 -4.093749e-02 6.776199e+00 1.721978e+01 -3.363861e-01 -1.040527e-01 1.722338e+01 > Total dipole moment: 1 6.774853e+00 -1.323449e-01 -4.093682e-02 6.776269e+00 1.721996e+01 -3.363872e-01 -1.040511e-01 1.722356e+01 > Total dipole moment: 2 6.775277e+00 -1.323478e-01 -4.093310e-02 6.776693e+00 1.722104e+01 -3.363947e-01 -1.040416e-01 1.722464e+01 > Total dipole moment: 3 6.775546e+00 -1.323610e-01 -4.094106e-02 6.776962e+00 1.722172e+01 -3.364283e-01 -1.040618e-01 1.722532e+01 > Total dipole moment: 4 7.907574e+00 -1.393849e-01 -3.027213e-02 7.908861e+00 2.009905e+01 -3.542811e-01 -7.694410e-02 2.010232e+01 < Electronic dipole moment: 0 3.335788e-02 -1.880402e-02 2.590616e-02 4.623277e-02 8.478730e-02 -4.779507e-02 6.584690e-02 1.175120e-01 < Electronic dipole moment: 1 3.807131e-02 -3.569789e-03 7.334063e-02 8.271043e-02 9.676764e-02 -9.073502e-03 1.864133e-01 2.102290e-01 < Electronic dipole moment: 2 4.029710e-02 -1.761197e-02 4.183814e-02 6.069981e-02 1.024250e-01 -4.476517e-02 1.063420e-01 1.542836e-01 < Electronic dipole moment: 3 -4.226982e-02 -2.989720e-02 7.807232e-03 5.235965e-02 -1.074392e-01 -7.599111e-02 1.984401e-02 1.330850e-01 < Electronic dipole moment: 4 1.529123e-01 -5.086106e-02 -3.460317e-02 1.648223e-01 3.886643e-01 -1.292759e-01 -8.795252e-02 4.189366e-01 > Electronic dipole moment: 0 6.822177e+00 -1.236629e-01 -1.853745e-03 6.823298e+00 1.734025e+01 -3.143198e-01 -4.711750e-03 1.734310e+01 > Electronic dipole moment: 1 6.822247e+00 -1.236633e-01 -1.853083e-03 6.823368e+00 1.734043e+01 -3.143209e-01 -4.710069e-03 1.734328e+01 > Electronic dipole moment: 2 6.822671e+00 -1.236663e-01 -1.849363e-03 6.823792e+00 1.734150e+01 -3.143284e-01 -4.700614e-03 1.734435e+01 > Electronic dipole moment: 3 6.822940e+00 -1.236795e-01 -1.857321e-03 6.824061e+00 1.734219e+01 -3.143620e-01 -4.720840e-03 1.734504e+01 > Electronic dipole moment: 4 7.954968e+00 -1.307033e-01 8.811609e-03 7.956047e+00 2.021952e+01 -3.322148e-01 2.239688e-02 2.022226e+01 < Transition dipole moment: 0 -> 1 -1.732410e-01 -2.568245e-01 -2.764059e-01 4.151765e-01 -4.403349e-01 -6.527830e-01 -7.025540e-01 1.055274e+00 < Transition dipole moment: 0 -> 2 1.033283e-03 -1.417631e-01 -1.268280e+00 1.276179e+00 2.626345e-03 -3.603259e-01 -3.223647e+00 3.243723e+00 < Transition dipole moment: 0 -> 3 8.244984e-02 1.278449e+00 -2.117372e-01 1.298485e+00 2.095666e-01 3.249495e+00 -5.381824e-01 3.300421e+00 < Transition dipole moment: 0 -> 4 1.108506e-03 -1.093170e-01 -1.461900e-01 1.825457e-01 2.817542e-03 -2.778561e-01 -3.715780e-01 4.639850e-01 > Transition dipole moment: 0 -> 1 -8.529928e-03 7.659306e-05 -7.342499e-05 8.530588e-03 -2.168092e-02 1.946802e-04 -1.866277e-04 2.168260e-02 > Transition dipole moment: 0 -> 2 -2.215840e-02 1.914991e-05 -7.258119e-04 2.217029e-02 -5.632105e-02 4.867422e-05 -1.844830e-03 5.635128e-02 > Transition dipole moment: 0 -> 3 -6.664261e-03 -5.621360e-04 -3.522261e-03 7.558750e-03 -1.693887e-02 -1.428808e-03 -8.952697e-03 1.921243e-02 > Transition dipole moment: 0 -> 4 -1.083482e+00 1.019414e-02 -1.188628e-02 1.083595e+00 -2.753937e+00 2.591093e-02 -3.021191e-02 2.754225e+00 < Energy of MO: 0 occ -1.296117e+00 -3.526942e+01 < Energy of MO: 1 occ -8.481329e-01 -2.307905e+01 < Energy of MO: 2 occ -5.675619e-01 -1.544427e+01 < Energy of MO: 3 occ -5.620069e-01 -1.529311e+01 < Energy of MO: 4 occ -5.007379e-01 -1.362588e+01 < Energy of MO: 5 occ -4.374478e-01 -1.190366e+01 < Energy of MO: 6 occ -4.308087e-01 -1.172300e+01 < Energy of MO: 7 unocc 1.406766e-01 3.828035e+00 < Energy of MO: 8 unocc 1.507379e-01 4.101820e+00 < Energy of MO: 9 unocc 1.605349e-01 4.368411e+00 < Energy of MO: 10 unocc 1.654825e-01 4.503044e+00 < Energy of MO: 11 unocc 1.799560e-01 4.896892e+00 < Energy of MO: 12 unocc 1.897708e-01 5.163966e+00 < Energy of MO: 13 unocc 1.964028e-01 5.344434e+00 > Energy of MO: 0 occ -3.512173e+00 -9.557186e+01 > Energy of MO: 1 occ -3.064741e+00 -8.339650e+01 > Energy of MO: 2 occ -2.763892e+00 -7.520994e+01 > Energy of MO: 3 occ -2.762789e+00 -7.517990e+01 > Energy of MO: 4 occ -2.668422e+00 -7.261204e+01 > Energy of MO: 5 occ -2.602978e+00 -7.083120e+01 > Energy of MO: 6 occ -2.544247e+00 -6.923303e+01 > Energy of MO: 7 unocc -2.480980e+00 -6.751145e+01 > Energy of MO: 8 unocc -2.444756e+00 -6.652574e+01 > Energy of MO: 9 unocc -2.444647e+00 -6.652277e+01 > Energy of MO: 10 unocc -2.391810e+00 -6.508497e+01 > Energy of MO: 11 unocc -2.042244e+00 -5.557273e+01 > Energy of MO: 12 unocc -1.973498e+00 -5.370204e+01 > Energy of MO: 13 unocc -1.953981e+00 -5.317095e+01 < Electronic energy(SCF): -1.229884e+01 -3.346711e+02 > Electronic energy(SCF): 3.764913e+00 1.024493e+02 < Core repulsion energy: 2.184407e+01 5.944122e+02 > Core repulsion energy: 2.182328e+01 5.938465e+02 < Total Dipole moment(SCF): 5.468940e-03 -1.375783e-02 -1.815555e-02 2.342672e-02 1.390066e-02 -3.496893e-02 -4.614681e-02 5.954480e-02 > Total Dipole moment(SCF): 6.831559e+00 -1.654464e-01 -2.404996e-02 6.833604e+00 1.736409e+01 -4.205229e-01 -6.112892e-02 1.736929e+01 < Electronic Dipole moment(SCF): 5.516178e-03 -6.145038e-03 -1.297708e-02 1.538162e-02 1.402073e-02 -1.561913e-02 -3.298444e-02 3.909618e-02 > Electronic Dipole moment(SCF): 6.835778e+00 -1.563747e-01 -1.778405e-02 6.837590e+00 1.737482e+01 -3.974649e-01 -4.520255e-02 1.737942e+01 < Core Dipole moment: -4.723767e-05 -7.612794e-03 -5.178474e-03 9.207250e-03 -1.200662e-04 -1.934980e-02 -1.316237e-02 2.340250e-02 > Core Dipole moment: -4.219383e-03 -9.071684e-03 -6.265916e-03 1.180510e-02 -1.072460e-02 -2.305792e-02 -1.592637e-02 3.000557e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.684604e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.688997e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.283010e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.726540e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.839829e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.868250e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.763797e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.254585e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -7.984041e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.551374e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 > > Davidson iter=11 > Dimension of the expansion vectors reaches to the dimension of the CIS-matrix. > Hence, we go to the Direct-CIS. > ====== DONE: Davidson-CIS ===== < Davidson for PM3/PDDG-CIS met convergence criterion(^^b > ====== START: Direct-CIS ===== < ====== DONE: Davidson-CIS ===== > ====== DONE: Direct-CIS ===== < Excitation energies: 1 2.779739e-01 7.564115e+00 6.418197e-01 (6 -> 9) < Excitation energies: 2 2.786154e-01 7.581573e+00 8.817682e-01 (6 -> 7) < Excitation energies: 3 2.832535e-01 7.707783e+00 8.987556e-01 (5 -> 7) < Excitation energies: 4 2.893205e-01 7.872875e+00 8.724910e-01 (6 -> 8) > Excitation energies: 1 -5.244433e-02 -1.427094e+00 6.002327e-04 (6 -> 7) > Excitation energies: 2 -3.243546e-02 -8.826208e-01 2.367510e-02 (6 -> 7) > Excitation energies: 3 -2.091111e-02 -5.690247e-01 1.532026e-02 (6 -> 9) > Excitation energies: 4 2.548137e-02 6.933889e-01 9.783049e-01 (6 -> 7) < Total dipole moment: 0 5.468940e-03 -1.375783e-02 -1.815555e-02 2.342672e-02 1.390066e-02 -3.496893e-02 -4.614681e-02 5.954480e-02 < Total dipole moment: 1 1.046682e-02 -9.536029e-03 5.000961e-04 1.416828e-02 2.660401e-02 -2.423817e-02 1.271118e-03 3.601219e-02 < Total dipole moment: 2 3.047246e-02 -1.509501e-02 -1.562129e-02 3.742266e-02 7.745329e-02 -3.836770e-02 -3.970538e-02 9.511893e-02 < Total dipole moment: 3 -2.210254e-02 -1.218429e-02 -2.701763e-02 3.697204e-02 -5.617906e-02 -3.096939e-02 -6.867198e-02 9.397356e-02 < Total dipole moment: 4 1.986215e-02 -2.305331e-02 -4.266696e-02 5.240638e-02 5.048455e-02 -5.859567e-02 -1.084486e-01 1.332038e-01 > Total dipole moment: 0 6.831559e+00 -1.654464e-01 -2.404996e-02 6.833604e+00 1.736409e+01 -4.205229e-01 -6.112892e-02 1.736929e+01 > Total dipole moment: 1 6.831559e+00 -1.654464e-01 -2.404996e-02 6.833605e+00 1.736409e+01 -4.205229e-01 -6.112892e-02 1.736929e+01 > Total dipole moment: 2 6.832255e+00 -1.654589e-01 -2.404950e-02 6.834300e+00 1.736586e+01 -4.205545e-01 -6.112774e-02 1.737106e+01 > Total dipole moment: 3 6.832247e+00 -1.654605e-01 -2.405327e-02 6.834293e+00 1.736584e+01 -4.205587e-01 -6.113732e-02 1.737104e+01 > Total dipole moment: 4 7.960501e+00 -1.856359e-01 -2.302706e-02 7.962699e+00 2.023358e+01 -4.718395e-01 -5.852896e-02 2.023917e+01 < Electronic dipole moment: 0 5.516178e-03 -6.145038e-03 -1.297708e-02 1.538162e-02 1.402073e-02 -1.561913e-02 -3.298444e-02 3.909618e-02 < Electronic dipole moment: 1 1.051406e-02 -1.923235e-03 5.678570e-03 1.210332e-02 2.672407e-02 -4.888376e-03 1.443349e-02 3.076358e-02 < Electronic dipole moment: 2 3.051970e-02 -7.482217e-03 -1.044282e-02 3.311326e-02 7.757336e-02 -1.901790e-02 -2.654301e-02 8.416554e-02 < Electronic dipole moment: 3 -2.205530e-02 -4.571499e-03 -2.183916e-02 3.137329e-02 -5.605899e-02 -1.161959e-02 -5.550961e-02 7.974297e-02 < Electronic dipole moment: 4 1.990938e-02 -1.544051e-02 -3.748848e-02 4.516834e-02 5.060461e-02 -3.924587e-02 -9.528624e-02 1.148065e-01 > Electronic dipole moment: 0 6.835778e+00 -1.563747e-01 -1.778405e-02 6.837590e+00 1.737482e+01 -3.974649e-01 -4.520255e-02 1.737942e+01 > Electronic dipole moment: 1 6.835779e+00 -1.563747e-01 -1.778405e-02 6.837590e+00 1.737482e+01 -3.974649e-01 -4.520255e-02 1.737942e+01 > Electronic dipole moment: 2 6.836474e+00 -1.563872e-01 -1.778358e-02 6.838286e+00 1.737659e+01 -3.974966e-01 -4.520137e-02 1.738119e+01 > Electronic dipole moment: 3 6.836466e+00 -1.563888e-01 -1.778735e-02 6.838278e+00 1.737657e+01 -3.975007e-01 -4.521095e-02 1.738117e+01 > Electronic dipole moment: 4 7.964721e+00 -1.765642e-01 -1.676114e-02 7.966695e+00 2.024431e+01 -4.487816e-01 -4.260258e-02 2.024932e+01 < Transition dipole moment: 0 -> 1 -1.725004e-01 -2.819291e-01 -3.635306e-01 4.913195e-01 -4.384523e-01 -7.165924e-01 -9.240028e-01 1.248810e+00 < Transition dipole moment: 0 -> 2 1.314559e-02 8.343268e-02 1.258857e+00 1.261687e+00 3.341277e-02 2.120648e-01 3.199696e+00 3.206890e+00 < Transition dipole moment: 0 -> 3 1.520208e-01 1.280683e+00 -1.609388e-01 1.299677e+00 3.863985e-01 3.255172e+00 -4.090657e-01 3.303450e+00 < Transition dipole moment: 0 -> 4 -1.849959e-03 1.973627e-02 3.446496e-02 3.975898e-02 -4.702129e-03 5.016461e-02 8.760122e-02 1.010573e-01 > Transition dipole moment: 0 -> 1 -6.644852e-04 1.663370e-05 2.324958e-06 6.646974e-04 -1.688953e-03 4.227867e-05 5.909456e-06 1.689493e-03 > Transition dipole moment: 0 -> 2 -2.581066e-02 -1.472380e-04 -1.720454e-04 2.581165e-02 -6.560416e-02 -3.742417e-04 -4.372960e-04 6.560668e-02 > Transition dipole moment: 0 -> 3 -1.171802e-02 -1.105231e-03 -2.684409e-03 1.207227e-02 -2.978425e-02 -2.809218e-03 -6.823090e-03 3.068465e-02 > Transition dipole moment: 0 -> 4 -1.084294e+00 2.938005e-02 -4.698231e-04 1.084692e+00 -2.756001e+00 7.467665e-02 -1.194172e-03 2.757013e+00 < Beads kinetic 1.706718e-05 4.644254e-04 < Beads harmonic 1.659248e-04 4.515080e-03 > Beads kinetic 2.480616e-02 6.750154e-01 > Beads harmonic 7.016060e-05 1.909182e-03 < (inc. core rep.) -3.606214e+01 -9.813086e+02 < Total -3.606196e+01 -9.813036e+02 < Error 6.147616e-11 1.672865e-09 > (inc. core rep.) 1.116364e+01 3.037806e+02 > Total 1.118852e+01 3.044575e+02 > Error 1.965003e-02 5.347089e-01 < Energy of MO: 0 occ -1.295221e+00 -3.524504e+01 < Energy of MO: 1 occ -8.485452e-01 -2.309027e+01 < Energy of MO: 2 occ -5.676408e-01 -1.544642e+01 < Energy of MO: 3 occ -5.617151e-01 -1.528517e+01 < Energy of MO: 4 occ -4.992414e-01 -1.358516e+01 < Energy of MO: 5 occ -4.385415e-01 -1.193342e+01 < Energy of MO: 6 occ -4.311048e-01 -1.173105e+01 < Energy of MO: 7 unocc 1.404735e-01 3.822508e+00 < Energy of MO: 8 unocc 1.504927e-01 4.095149e+00 < Energy of MO: 9 unocc 1.605817e-01 4.369684e+00 < Energy of MO: 10 unocc 1.661546e-01 4.521332e+00 < Energy of MO: 11 unocc 1.793285e-01 4.879817e+00 < Energy of MO: 12 unocc 1.897405e-01 5.163143e+00 < Energy of MO: 13 unocc 1.966540e-01 5.351269e+00 > Energy of MO: 0 occ -3.514778e+00 -9.564274e+01 > Energy of MO: 1 occ -3.065776e+00 -8.342467e+01 > Energy of MO: 2 occ -2.767079e+00 -7.529665e+01 > Energy of MO: 3 occ -2.765478e+00 -7.525308e+01 > Energy of MO: 4 occ -2.670328e+00 -7.266390e+01 > Energy of MO: 5 occ -2.605069e+00 -7.088810e+01 > Energy of MO: 6 occ -2.546489e+00 -6.929403e+01 > Energy of MO: 7 unocc -2.483110e+00 -6.756940e+01 > Energy of MO: 8 unocc -2.448198e+00 -6.661939e+01 > Energy of MO: 9 unocc -2.446223e+00 -6.656564e+01 > Energy of MO: 10 unocc -2.393768e+00 -6.513827e+01 > Energy of MO: 11 unocc -2.044203e+00 -5.562603e+01 > Energy of MO: 12 unocc -1.975550e+00 -5.375787e+01 > Energy of MO: 13 unocc -1.954443e+00 -5.318353e+01 < Electronic energy(SCF): -1.229847e+01 -3.346611e+02 > Electronic energy(SCF): 3.783757e+00 1.029621e+02 < Core repulsion energy: 2.183432e+01 5.941468e+02 > Core repulsion energy: 2.182142e+01 5.937959e+02 < Total Dipole moment(SCF): -4.138448e-02 -3.776407e-02 -9.708656e-03 5.685998e-02 -1.051889e-01 -9.598671e-02 -2.467695e-02 1.445237e-01 > Total Dipole moment(SCF): 6.789076e+00 -1.785553e-01 -2.323413e-02 6.791463e+00 1.725611e+01 -4.538423e-01 -5.905528e-02 1.726218e+01 < Electronic Dipole moment(SCF): -1.093022e-02 -8.925129e-03 2.329272e-03 1.430221e-02 -2.778186e-02 -2.268542e-02 5.920421e-03 3.635260e-02 > Electronic Dipole moment(SCF): 6.828771e+00 -1.622209e-01 -1.305944e-02 6.830710e+00 1.735701e+01 -4.123245e-01 -3.319380e-02 1.736194e+01 < Core Dipole moment: -3.045425e-02 -2.883894e-02 -1.203793e-02 4.363551e-02 -7.740700e-02 -7.330129e-02 -3.059737e-02 1.109104e-01 > Core Dipole moment: -3.969548e-02 -1.633439e-02 -1.017469e-02 4.411425e-02 -1.008959e-01 -4.151788e-02 -2.586148e-02 1.121273e-01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.699553e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.687930e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.322590e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.632013e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.880446e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.908965e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.795914e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.334901e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -7.913327e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.552361e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 > > Davidson iter=11 > Dimension of the expansion vectors reaches to the dimension of the CIS-matrix. > Hence, we go to the Direct-CIS. > ====== DONE: Davidson-CIS ===== < Davidson for PM3/PDDG-CIS met convergence criterion(^^b > ====== START: Direct-CIS ===== < ====== DONE: Davidson-CIS ===== > ====== DONE: Direct-CIS ===== < Excitation energies: 1 2.783943e-01 7.575556e+00 -6.031469e-01 (6 -> 9) < Excitation energies: 2 2.786796e-01 7.583318e+00 7.919319e-01 (6 -> 7) < Excitation energies: 3 2.840441e-01 7.729296e+00 8.977411e-01 (5 -> 7) < Excitation energies: 4 2.894095e-01 7.875295e+00 8.658144e-01 (6 -> 8) > Excitation energies: 1 -5.237204e-02 -1.425127e+00 3.542196e-04 (6 -> 7) > Excitation energies: 2 -3.343086e-02 -9.097072e-01 3.493814e-02 (6 -> 7) > Excitation energies: 3 -1.995961e-02 -5.431330e-01 3.159382e-02 (6 -> 8) > Excitation energies: 4 2.587040e-02 7.039750e-01 9.779869e-01 (6 -> 7) < Total dipole moment: 0 -4.138448e-02 -3.776407e-02 -9.708656e-03 5.685998e-02 -1.051889e-01 -9.598671e-02 -2.467695e-02 1.445237e-01 < Total dipole moment: 1 -3.891886e-02 -2.778210e-02 1.055298e-02 4.896824e-02 -9.892190e-02 -7.061508e-02 2.682300e-02 1.244649e-01 < Total dipole moment: 2 -2.866122e-02 -3.005749e-02 -3.149582e-03 4.165139e-02 -7.284957e-02 -7.639854e-02 -8.005441e-03 1.058673e-01 < Total dipole moment: 3 -1.183693e-01 -4.315037e-02 -1.905589e-02 1.274220e-01 -3.008647e-01 -1.096773e-01 -4.843526e-02 3.238744e-01 < Total dipole moment: 4 3.886548e-02 -7.272567e-02 -2.994222e-02 8.772734e-02 9.878622e-02 -1.848503e-01 -7.610555e-02 2.229807e-01 > Total dipole moment: 0 6.789076e+00 -1.785553e-01 -2.323413e-02 6.791463e+00 1.725611e+01 -4.538423e-01 -5.905528e-02 1.726218e+01 > Total dipole moment: 1 6.789076e+00 -1.785553e-01 -2.323413e-02 6.791463e+00 1.725611e+01 -4.538423e-01 -5.905528e-02 1.726218e+01 > Total dipole moment: 2 6.790503e+00 -1.785757e-01 -2.323203e-02 6.792890e+00 1.725974e+01 -4.538942e-01 -5.904994e-02 1.726581e+01 > Total dipole moment: 3 6.790425e+00 -1.785921e-01 -2.324673e-02 6.792813e+00 1.725954e+01 -4.539360e-01 -5.908731e-02 1.726561e+01 > Total dipole moment: 4 7.905407e+00 -1.945224e-01 -2.158466e-02 7.907829e+00 2.009354e+01 -4.944268e-01 -5.486274e-02 2.009970e+01 < Electronic dipole moment: 0 -1.093022e-02 -8.925129e-03 2.329272e-03 1.430221e-02 -2.778186e-02 -2.268542e-02 5.920421e-03 3.635260e-02 < Electronic dipole moment: 1 -8.464611e-03 1.056836e-03 2.259091e-02 2.414779e-02 -2.151490e-02 2.686209e-03 5.742037e-02 6.137757e-02 < Electronic dipole moment: 2 1.793032e-03 -1.218553e-03 8.888346e-03 9.148909e-03 4.557433e-03 -3.097255e-03 2.259193e-02 2.325421e-02 < Electronic dipole moment: 3 -8.791500e-02 -1.431143e-02 -7.017965e-03 8.934829e-02 -2.234577e-01 -3.637602e-02 -1.783789e-02 2.271007e-01 < Electronic dipole moment: 4 6.931974e-02 -4.388673e-02 -1.790429e-02 8.397520e-02 1.761932e-01 -1.115490e-01 -4.550818e-02 2.134437e-01 > Electronic dipole moment: 0 6.828771e+00 -1.622209e-01 -1.305944e-02 6.830710e+00 1.735701e+01 -4.123245e-01 -3.319380e-02 1.736194e+01 > Electronic dipole moment: 1 6.828772e+00 -1.622209e-01 -1.305944e-02 6.830711e+00 1.735701e+01 -4.123245e-01 -3.319380e-02 1.736194e+01 > Electronic dipole moment: 2 6.830198e+00 -1.622413e-01 -1.305734e-02 6.832137e+00 1.736064e+01 -4.123763e-01 -3.318846e-02 1.736556e+01 > Electronic dipole moment: 3 6.830120e+00 -1.622577e-01 -1.307205e-02 6.832060e+00 1.736044e+01 -4.124181e-01 -3.322584e-02 1.736537e+01 > Electronic dipole moment: 4 7.945102e+00 -1.781880e-01 -1.140997e-02 7.947108e+00 2.019444e+01 -4.529089e-01 -2.900126e-02 2.019954e+01 < Transition dipole moment: 0 -> 1 1.597241e-01 3.057038e-01 6.833179e-01 7.654345e-01 4.059782e-01 7.770217e-01 1.736821e+00 1.945541e+00 < Transition dipole moment: 0 -> 2 1.797942e-02 7.140032e-02 1.091981e+00 1.094461e+00 4.569915e-02 1.814815e-01 2.775540e+00 2.781843e+00 < Transition dipole moment: 0 -> 3 1.726465e-01 1.275490e+00 -2.323253e-01 1.307921e+00 4.388238e-01 3.241973e+00 -5.905122e-01 3.324404e+00 < Transition dipole moment: 0 -> 4 9.357153e-03 3.215721e-02 1.258488e-01 1.302289e-01 2.378352e-02 8.173550e-02 3.198757e-01 3.310088e-01 > Transition dipole moment: 0 -> 1 -3.948469e-04 6.902353e-06 9.163740e-07 3.949083e-04 -1.003601e-03 1.754404e-05 2.329191e-06 1.003757e-03 > Transition dipole moment: 0 -> 2 -3.890282e-02 6.481528e-04 -8.180874e-05 3.890830e-02 -9.888112e-02 1.647440e-03 -2.079371e-04 9.889506e-02 > Transition dipole moment: 0 -> 3 -1.286320e-02 5.808884e-05 -4.400621e-03 1.359525e-02 -3.269501e-02 1.476471e-04 -1.118526e-02 3.455569e-02 > Transition dipole moment: 0 -> 4 -1.090583e+00 1.948135e-02 -2.133282e-03 1.090759e+00 -2.771985e+00 4.951667e-02 -5.422263e-03 2.772433e+00 < Energy of MO: 0 occ -1.297320e+00 -3.530215e+01 < Energy of MO: 1 occ -8.478243e-01 -2.307066e+01 < Energy of MO: 2 occ -5.670846e-01 -1.543128e+01 < Energy of MO: 3 occ -5.634358e-01 -1.533199e+01 < Energy of MO: 4 occ -5.009962e-01 -1.363291e+01 < Energy of MO: 5 occ -4.362339e-01 -1.187062e+01 < Energy of MO: 6 occ -4.318231e-01 -1.175060e+01 < Energy of MO: 7 unocc 1.407344e-01 3.829608e+00 < Energy of MO: 8 unocc 1.507087e-01 4.101025e+00 < Energy of MO: 9 unocc 1.614957e-01 4.394556e+00 < Energy of MO: 10 unocc 1.651190e-01 4.493152e+00 < Energy of MO: 11 unocc 1.794581e-01 4.883342e+00 < Energy of MO: 12 unocc 1.913561e-01 5.207106e+00 < Energy of MO: 13 unocc 1.954247e-01 5.317820e+00 > Energy of MO: 0 occ -3.510866e+00 -9.553630e+01 > Energy of MO: 1 occ -3.060779e+00 -8.328870e+01 > Energy of MO: 2 occ -2.763716e+00 -7.520515e+01 > Energy of MO: 3 occ -2.759958e+00 -7.510288e+01 > Energy of MO: 4 occ -2.665446e+00 -7.253106e+01 > Energy of MO: 5 occ -2.599689e+00 -7.074169e+01 > Energy of MO: 6 occ -2.543237e+00 -6.920555e+01 > Energy of MO: 7 unocc -2.479157e+00 -6.746183e+01 > Energy of MO: 8 unocc -2.444566e+00 -6.652057e+01 > Energy of MO: 9 unocc -2.441271e+00 -6.643089e+01 > Energy of MO: 10 unocc -2.388704e+00 -6.500047e+01 > Energy of MO: 11 unocc -2.036617e+00 -5.541961e+01 > Energy of MO: 12 unocc -1.967109e+00 -5.352819e+01 > Energy of MO: 13 unocc -1.951679e+00 -5.310830e+01 < Electronic energy(SCF): -1.229899e+01 -3.346753e+02 > Electronic energy(SCF): 3.735160e+00 1.016397e+02 < Core repulsion energy: 2.185793e+01 5.947892e+02 > Core repulsion energy: 2.182824e+01 5.939814e+02 < Total Dipole moment(SCF): -2.908675e-02 -3.824535e-02 -3.158499e-02 5.750093e-02 -7.393115e-02 -9.721001e-02 -8.028105e-02 1.461528e-01 > Total Dipole moment(SCF): 6.785515e+00 -1.326588e-01 -4.078247e-02 6.786934e+00 1.724706e+01 -3.371851e-01 -1.036587e-01 1.725067e+01 < Electronic Dipole moment(SCF): 3.338624e-02 -1.878286e-02 2.593160e-02 4.625889e-02 8.485937e-02 -4.774127e-02 6.591158e-02 1.175784e-01 > Electronic Dipole moment(SCF): 6.833879e+00 -1.238995e-01 -1.691835e-03 6.835002e+00 1.736999e+01 -3.149212e-01 -4.300217e-03 1.737285e+01 < Core Dipole moment: -6.247298e-02 -1.946250e-02 -5.751659e-02 8.711958e-02 -1.587905e-01 -4.946874e-02 -1.461926e-01 2.214359e-01 > Core Dipole moment: -4.836396e-02 -8.759265e-03 -3.909064e-02 6.280028e-02 -1.229290e-01 -2.226384e-02 -9.935851e-02 1.596224e-01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.706895e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.667492e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.070032e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.663015e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.915362e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.911343e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.975153e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.208966e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -8.080446e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.549995e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 > > Davidson iter=10 > > Davidson iter=11 > Dimension of the expansion vectors reaches to the dimension of the CIS-matrix. > Hence, we go to the Direct-CIS. > ====== DONE: Davidson-CIS ===== < Davidson for PM3/PDDG-CIS met convergence criterion(^^b > ====== START: Direct-CIS ===== < ====== DONE: Davidson-CIS ===== > ====== DONE: Direct-CIS ===== < Excitation energies: 1 2.777796e-01 7.558828e+00 -6.164675e-01 (6 -> 9) < Excitation energies: 2 2.792176e-01 7.597958e+00 8.901645e-01 (6 -> 7) < Excitation energies: 3 2.825033e-01 7.687368e+00 8.885402e-01 (5 -> 7) < Excitation energies: 4 2.906579e-01 7.909269e+00 8.426255e-01 (6 -> 8) > Excitation energies: 1 -5.235941e-02 -1.424783e+00 7.710986e-03 (6 -> 7) > Excitation energies: 2 -3.399526e-02 -9.250654e-01 2.041561e-02 (6 -> 7) > Excitation energies: 3 -1.962548e-02 -5.340408e-01 2.581472e-02 (6 -> 8) > Excitation energies: 4 2.528965e-02 6.881720e-01 9.786533e-01 (6 -> 7) < Total dipole moment: 0 -2.908675e-02 -3.824535e-02 -3.158499e-02 5.750093e-02 -7.393115e-02 -9.721001e-02 -8.028105e-02 1.461528e-01 < Total dipole moment: 1 -2.437215e-02 -2.300992e-02 1.584683e-02 3.707533e-02 -6.194783e-02 -5.848539e-02 4.027864e-02 9.423610e-02 < Total dipole moment: 2 -2.209244e-02 -3.703624e-02 -1.566229e-02 4.588100e-02 -5.615339e-02 -9.413674e-02 -3.980958e-02 1.166179e-01 < Total dipole moment: 3 -1.046797e-01 -4.933309e-02 -4.967262e-02 1.259324e-01 -2.660693e-01 -1.253922e-01 -1.262552e-01 3.200882e-01 < Total dipole moment: 4 9.041246e-02 -7.029687e-02 -9.207038e-02 1.469456e-01 2.298056e-01 -1.786769e-01 -2.340196e-01 3.734986e-01 > Total dipole moment: 0 6.785515e+00 -1.326588e-01 -4.078247e-02 6.786934e+00 1.724706e+01 -3.371851e-01 -1.036587e-01 1.725067e+01 > Total dipole moment: 1 6.785585e+00 -1.326592e-01 -4.078181e-02 6.787005e+00 1.724724e+01 -3.371862e-01 -1.036570e-01 1.725085e+01 > Total dipole moment: 2 6.786028e+00 -1.326623e-01 -4.077790e-02 6.787447e+00 1.724837e+01 -3.371941e-01 -1.036471e-01 1.725197e+01 > Total dipole moment: 3 6.786347e+00 -1.326769e-01 -4.078634e-02 6.787766e+00 1.724918e+01 -3.372312e-01 -1.036686e-01 1.725278e+01 > Total dipole moment: 4 7.923491e+00 -1.398412e-01 -3.004295e-02 7.924782e+00 2.013951e+01 -3.554410e-01 -7.636157e-02 2.014279e+01 < Electronic dipole moment: 0 3.338624e-02 -1.878286e-02 2.593160e-02 4.625889e-02 8.485937e-02 -4.774127e-02 6.591158e-02 1.175784e-01 < Electronic dipole moment: 1 3.810084e-02 -3.547421e-03 7.336342e-02 8.274328e-02 9.684269e-02 -9.016648e-03 1.864713e-01 2.103125e-01 < Electronic dipole moment: 2 4.038054e-02 -1.757374e-02 4.185430e-02 6.075531e-02 1.026371e-01 -4.466800e-02 1.063830e-01 1.544246e-01 < Electronic dipole moment: 3 -4.220671e-02 -2.987059e-02 7.843974e-03 5.229901e-02 -1.072788e-01 -7.592349e-02 1.993740e-02 1.329309e-01 < Electronic dipole moment: 4 1.528854e-01 -5.083437e-02 -3.455379e-02 1.647788e-01 3.885961e-01 -1.292081e-01 -8.782699e-02 4.188261e-01 > Electronic dipole moment: 0 6.833879e+00 -1.238995e-01 -1.691835e-03 6.835002e+00 1.736999e+01 -3.149212e-01 -4.300217e-03 1.737285e+01 > Electronic dipole moment: 1 6.833949e+00 -1.239000e-01 -1.691168e-03 6.835073e+00 1.737017e+01 -3.149224e-01 -4.298522e-03 1.737303e+01 > Electronic dipole moment: 2 6.834392e+00 -1.239031e-01 -1.687263e-03 6.835515e+00 1.737130e+01 -3.149302e-01 -4.288596e-03 1.737415e+01 > Electronic dipole moment: 3 6.834711e+00 -1.239177e-01 -1.695700e-03 6.835834e+00 1.737211e+01 -3.149673e-01 -4.310041e-03 1.737496e+01 > Electronic dipole moment: 4 7.971855e+00 -1.310820e-01 9.047689e-03 7.972937e+00 2.026244e+01 -3.331772e-01 2.299694e-02 2.026519e+01 < Transition dipole moment: 0 -> 1 -1.734239e-01 -2.567870e-01 -2.771412e-01 4.157194e-01 -4.407996e-01 -6.526875e-01 -7.044227e-01 1.056654e+00 < Transition dipole moment: 0 -> 2 1.171051e-03 -1.420366e-01 -1.268077e+00 1.276008e+00 2.976515e-03 -3.610211e-01 -3.223132e+00 3.243289e+00 < Transition dipole moment: 0 -> 3 8.234242e-02 1.278475e+00 -2.120916e-01 1.298561e+00 2.092936e-01 3.249559e+00 -5.390831e-01 3.300613e+00 < Transition dipole moment: 0 -> 4 1.091284e-03 -1.092933e-01 -1.461116e-01 1.824687e-01 2.773768e-03 -2.777959e-01 -3.713788e-01 4.637893e-01 > Transition dipole moment: 0 -> 1 -8.513031e-03 7.679841e-05 -7.311299e-05 8.513692e-03 -2.163797e-02 1.952021e-04 -1.858347e-04 2.163965e-02 > Transition dipole moment: 0 -> 2 -2.248418e-02 2.407886e-05 -7.244919e-04 2.249587e-02 -5.714911e-02 6.120237e-05 -1.841475e-03 5.717880e-02 > Transition dipole moment: 0 -> 3 -6.734085e-03 -5.780941e-04 -3.652408e-03 7.682590e-03 -1.711634e-02 -1.469369e-03 -9.283498e-03 1.952720e-02 > Transition dipole moment: 0 -> 4 -1.080583e+00 1.020000e-02 -1.184993e-02 1.080696e+00 -2.746568e+00 2.592581e-02 -3.011951e-02 2.746856e+00 < Energy of MO: 0 occ -1.296110e+00 -3.526923e+01 < Energy of MO: 1 occ -8.481301e-01 -2.307898e+01 < Energy of MO: 2 occ -5.675557e-01 -1.544410e+01 < Energy of MO: 3 occ -5.620045e-01 -1.529304e+01 < Energy of MO: 4 occ -5.007467e-01 -1.362612e+01 < Energy of MO: 5 occ -4.374403e-01 -1.190345e+01 < Energy of MO: 6 occ -4.308051e-01 -1.172290e+01 < Energy of MO: 7 unocc 1.406749e-01 3.827990e+00 < Energy of MO: 8 unocc 1.507387e-01 4.101843e+00 < Energy of MO: 9 unocc 1.605324e-01 4.368343e+00 < Energy of MO: 10 unocc 1.654776e-01 4.502911e+00 < Energy of MO: 11 unocc 1.799584e-01 4.896958e+00 < Energy of MO: 12 unocc 1.897717e-01 5.163993e+00 < Energy of MO: 13 unocc 1.963974e-01 5.344287e+00 > Energy of MO: 0 occ -3.509104e+00 -9.548835e+01 > Energy of MO: 1 occ -3.062417e+00 -8.333327e+01 > Energy of MO: 2 occ -2.761778e+00 -7.515241e+01 > Energy of MO: 3 occ -2.760676e+00 -7.512243e+01 > Energy of MO: 4 occ -2.666263e+00 -7.255330e+01 > Energy of MO: 5 occ -2.600778e+00 -7.077134e+01 > Energy of MO: 6 occ -2.542209e+00 -6.917757e+01 > Energy of MO: 7 unocc -2.479065e+00 -6.745934e+01 > Energy of MO: 8 unocc -2.442650e+00 -6.646842e+01 > Energy of MO: 9 unocc -2.442536e+00 -6.646532e+01 > Energy of MO: 10 unocc -2.389526e+00 -6.502282e+01 > Energy of MO: 11 unocc -2.039805e+00 -5.550637e+01 > Energy of MO: 12 unocc -1.971094e+00 -5.363662e+01 > Energy of MO: 13 unocc -1.951516e+00 -5.310387e+01 < Electronic energy(SCF): -1.229884e+01 -3.346712e+02 > Electronic energy(SCF): 3.746244e+00 1.019413e+02 < Core repulsion energy: 2.184397e+01 5.944094e+02 > Core repulsion energy: 2.180835e+01 5.934401e+02 < Total Dipole moment(SCF): 5.443769e-03 -1.373984e-02 -1.813795e-02 2.339665e-02 1.383668e-02 -3.492320e-02 -4.610209e-02 5.946837e-02 > Total Dipole moment(SCF): 6.842365e+00 -1.659892e-01 -2.413349e-02 6.844420e+00 1.739156e+01 -4.219026e-01 -6.134121e-02 1.739678e+01 < Electronic Dipole moment(SCF): 5.504455e-03 -6.141377e-03 -1.296338e-02 1.536440e-02 1.399093e-02 -1.560983e-02 -3.294964e-02 3.905243e-02 > Electronic Dipole moment(SCF): 6.847543e+00 -1.568026e-01 -1.787045e-02 6.849362e+00 1.740472e+01 -3.985524e-01 -4.542217e-02 1.740934e+01 < Core Dipole moment: -6.068681e-05 -7.598465e-03 -5.174570e-03 9.193287e-03 -1.542505e-04 -1.931338e-02 -1.315245e-02 2.336701e-02 > Core Dipole moment: -5.178736e-03 -9.186668e-03 -6.263033e-03 1.226539e-02 -1.316304e-02 -2.335019e-02 -1.591904e-02 3.117551e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.684545e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.688923e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.282800e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.726247e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.839665e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.868064e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.763561e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.254340e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -8.039834e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.553180e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 > > Davidson iter=11 > Dimension of the expansion vectors reaches to the dimension of the CIS-matrix. > Hence, we go to the Direct-CIS. > ====== DONE: Davidson-CIS ===== < Davidson for PM3/PDDG-CIS met convergence criterion(^^b > ====== START: Direct-CIS ===== < ====== DONE: Davidson-CIS ===== > ====== DONE: Direct-CIS ===== < Excitation energies: 1 2.779700e-01 7.564010e+00 6.417036e-01 (6 -> 9) < Excitation energies: 2 2.786123e-01 7.581488e+00 8.814727e-01 (6 -> 7) < Excitation energies: 3 2.832476e-01 7.707621e+00 8.987841e-01 (5 -> 7) < Excitation energies: 4 2.893191e-01 7.872836e+00 8.724856e-01 (6 -> 8) > Excitation energies: 1 -5.235164e-02 -1.424572e+00 6.000125e-04 (6 -> 7) > Excitation energies: 2 -3.206372e-02 -8.725051e-01 2.401489e-02 (6 -> 7) > Excitation energies: 3 -2.113603e-02 -5.751452e-01 1.664840e-02 (6 -> 9) > Excitation energies: 4 2.529988e-02 6.884502e-01 9.784206e-01 (6 -> 7) < Total dipole moment: 0 5.443769e-03 -1.373984e-02 -1.813795e-02 2.339665e-02 1.383668e-02 -3.492320e-02 -4.610209e-02 5.946837e-02 < Total dipole moment: 1 1.044862e-02 -9.522467e-03 5.006487e-04 1.414573e-02 2.655774e-02 -2.420370e-02 1.272522e-03 3.595486e-02 < Total dipole moment: 2 3.041936e-02 -1.507213e-02 -1.560194e-02 3.736210e-02 7.731831e-02 -3.830955e-02 -3.965617e-02 9.496502e-02 < Total dipole moment: 3 -2.213259e-02 -1.217490e-02 -2.699350e-02 3.696930e-02 -5.625544e-02 -3.094553e-02 -6.861066e-02 9.396660e-02 < Total dipole moment: 4 1.986953e-02 -2.302058e-02 -4.262333e-02 5.235927e-02 5.050331e-02 -5.851248e-02 -1.083377e-01 1.330840e-01 > Total dipole moment: 0 6.842365e+00 -1.659892e-01 -2.413349e-02 6.844420e+00 1.739156e+01 -4.219026e-01 -6.134121e-02 1.739678e+01 > Total dipole moment: 1 6.842365e+00 -1.659892e-01 -2.413348e-02 6.844421e+00 1.739156e+01 -4.219026e-01 -6.134121e-02 1.739679e+01 > Total dipole moment: 2 6.843084e+00 -1.660022e-01 -2.413304e-02 6.845139e+00 1.739339e+01 -4.219357e-01 -6.134007e-02 1.739861e+01 > Total dipole moment: 3 6.843111e+00 -1.660047e-01 -2.413726e-02 6.845166e+00 1.739346e+01 -4.219419e-01 -6.135080e-02 1.739868e+01 > Total dipole moment: 4 7.976654e+00 -1.864818e-01 -2.315915e-02 7.978867e+00 2.027464e+01 -4.739895e-01 -5.886469e-02 2.028026e+01 < Electronic dipole moment: 0 5.504455e-03 -6.141377e-03 -1.296338e-02 1.536440e-02 1.399093e-02 -1.560983e-02 -3.294964e-02 3.905243e-02 < Electronic dipole moment: 1 1.050930e-02 -1.924002e-03 5.675219e-03 1.209774e-02 2.671199e-02 -4.890325e-03 1.442497e-02 3.074939e-02 < Electronic dipole moment: 2 3.048004e-02 -7.473668e-03 -1.042737e-02 3.306991e-02 7.747256e-02 -1.899617e-02 -2.650372e-02 8.405533e-02 < Electronic dipole moment: 3 -2.207190e-02 -4.576439e-03 -2.181894e-02 3.137162e-02 -5.610119e-02 -1.163215e-02 -5.545821e-02 7.973872e-02 < Electronic dipole moment: 4 1.993022e-02 -1.542211e-02 -3.744876e-02 4.513829e-02 5.065756e-02 -3.919910e-02 -9.518528e-02 1.147301e-01 > Electronic dipole moment: 0 6.847543e+00 -1.568026e-01 -1.787045e-02 6.849362e+00 1.740472e+01 -3.985524e-01 -4.542217e-02 1.740934e+01 > Electronic dipole moment: 1 6.847544e+00 -1.568026e-01 -1.787045e-02 6.849362e+00 1.740472e+01 -3.985525e-01 -4.542217e-02 1.740935e+01 > Electronic dipole moment: 2 6.848262e+00 -1.568156e-01 -1.787000e-02 6.850081e+00 1.740655e+01 -3.985855e-01 -4.542103e-02 1.741117e+01 > Electronic dipole moment: 3 6.848289e+00 -1.568180e-01 -1.787422e-02 6.850108e+00 1.740662e+01 -3.985917e-01 -4.543176e-02 1.741124e+01 > Electronic dipole moment: 4 7.981832e+00 -1.772951e-01 -1.689611e-02 7.983819e+00 2.028780e+01 -4.506393e-01 -4.294565e-02 2.029285e+01 < Transition dipole moment: 0 -> 1 -1.726870e-01 -2.817948e-01 -3.650046e-01 4.923996e-01 -4.389265e-01 -7.162510e-01 -9.277492e-01 1.251555e+00 < Transition dipole moment: 0 -> 2 1.288256e-02 8.345982e-02 1.258394e+00 1.261225e+00 3.274420e-02 2.121337e-01 3.198520e+00 3.205714e+00 < Transition dipole moment: 0 -> 3 1.518364e-01 1.280771e+00 -1.611941e-01 1.299774e+00 3.859296e-01 3.255396e+00 -4.097146e-01 3.303696e+00 < Transition dipole moment: 0 -> 4 -1.849455e-03 1.971116e-02 3.448738e-02 3.976594e-02 -4.700846e-03 5.010078e-02 8.765819e-02 1.010749e-01 > Transition dipole moment: 0 -> 1 -6.624053e-04 1.661197e-05 2.335248e-06 6.626177e-04 -1.683667e-03 4.222341e-05 5.935608e-06 1.684206e-03 > Transition dipole moment: 0 -> 2 -2.611074e-02 -1.452730e-04 -1.667563e-04 2.611168e-02 -6.636690e-02 -3.692471e-04 -4.238522e-04 6.636928e-02 > Transition dipole moment: 0 -> 3 -1.159503e-02 -1.089430e-03 -2.838935e-03 1.198713e-02 -2.947164e-02 -2.769055e-03 -7.215854e-03 3.046824e-02 > Transition dipole moment: 0 -> 4 -1.081409e+00 2.932443e-02 -4.041637e-04 1.081807e+00 -2.748668e+00 7.453528e-02 -1.027282e-03 2.749679e+00 < Beads kinetic 3.839799e-05 1.044871e-03 < Beads harmonic 1.657381e-04 4.509999e-03 > Beads kinetic 5.571880e-02 1.516198e+00 > Beads harmonic 7.016207e-05 1.909222e-03 < (inc. core rep.) -3.606216e+01 -9.813091e+02 < Total -3.606196e+01 -9.813036e+02 < Error 1.656701e-10 4.508150e-09 > (inc. core rep.) 1.110808e+01 3.022686e+02 > Total 1.116387e+01 3.037867e+02 > Error 4.430003e-02 1.205475e+00 < Energy of MO: 0 occ -1.295211e+00 -3.524476e+01 < Energy of MO: 1 occ -8.485411e-01 -2.309016e+01 < Energy of MO: 2 occ -5.676341e-01 -1.544623e+01 < Energy of MO: 3 occ -5.617085e-01 -1.528499e+01 < Energy of MO: 4 occ -4.992556e-01 -1.358554e+01 < Energy of MO: 5 occ -4.385323e-01 -1.193317e+01 < Energy of MO: 6 occ -4.310964e-01 -1.173082e+01 < Energy of MO: 7 unocc 1.404713e-01 3.822448e+00 < Energy of MO: 8 unocc 1.504940e-01 4.095182e+00 < Energy of MO: 9 unocc 1.605754e-01 4.369513e+00 < Energy of MO: 10 unocc 1.661494e-01 4.521191e+00 < Energy of MO: 11 unocc 1.793327e-01 4.879930e+00 < Energy of MO: 12 unocc 1.897394e-01 5.163112e+00 < Energy of MO: 13 unocc 1.966479e-01 5.351104e+00 > Energy of MO: 0 occ -3.510469e+00 -9.552550e+01 > Energy of MO: 1 occ -3.062520e+00 -8.333607e+01 > Energy of MO: 2 occ -2.764114e+00 -7.521598e+01 > Energy of MO: 3 occ -2.762519e+00 -7.517257e+01 > Energy of MO: 4 occ -2.667307e+00 -7.258171e+01 > Energy of MO: 5 occ -2.601984e+00 -7.080414e+01 > Energy of MO: 6 occ -2.543628e+00 -6.921618e+01 > Energy of MO: 7 unocc -2.480431e+00 -6.749651e+01 > Energy of MO: 8 unocc -2.445241e+00 -6.653894e+01 > Energy of MO: 9 unocc -2.443269e+00 -6.648527e+01 > Energy of MO: 10 unocc -2.390565e+00 -6.505111e+01 > Energy of MO: 11 unocc -2.040782e+00 -5.553294e+01 > Energy of MO: 12 unocc -1.972177e+00 -5.366609e+01 > Energy of MO: 13 unocc -1.950996e+00 -5.308971e+01 < Electronic energy(SCF): -1.229847e+01 -3.346612e+02 > Electronic energy(SCF): 3.757606e+00 1.022505e+02 < Core repulsion energy: 2.183416e+01 5.941426e+02 > Core repulsion energy: 2.180045e+01 5.932252e+02 < Total Dipole moment(SCF): -4.132219e-02 -3.768612e-02 -9.722949e-03 5.676534e-02 -1.050306e-01 -9.578859e-02 -2.471328e-02 1.442831e-01 > Total Dipole moment(SCF): 6.804309e+00 -1.791420e-01 -2.339723e-02 6.806707e+00 1.729483e+01 -4.553337e-01 -5.946985e-02 1.730093e+01 < Electronic Dipole moment(SCF): -1.087229e-02 -8.896288e-03 2.357307e-03 1.424456e-02 -2.763461e-02 -2.261211e-02 5.991677e-03 3.620607e-02 > Electronic Dipole moment(SCF): 6.845372e+00 -1.626788e-01 -1.324822e-02 6.847317e+00 1.739920e+01 -4.134884e-01 -3.367361e-02 1.740415e+01 < Core Dipole moment: -3.044990e-02 -2.878983e-02 -1.208026e-02 4.361174e-02 -7.739595e-02 -7.317647e-02 -3.070495e-02 1.108500e-01 > Core Dipole moment: -4.106276e-02 -1.646321e-02 -1.014902e-02 4.538932e-02 -1.043712e-01 -4.184531e-02 -2.579624e-02 1.153682e-01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.699451e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.687812e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.322439e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.631348e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.880185e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.908642e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.795427e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.334588e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -7.991752e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.554927e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 > > Davidson iter=11 > Dimension of the expansion vectors reaches to the dimension of the CIS-matrix. > Hence, we go to the Direct-CIS. > ====== DONE: Davidson-CIS ===== < Davidson for PM3/PDDG-CIS met convergence criterion(^^b > ====== START: Direct-CIS ===== < ====== DONE: Davidson-CIS ===== > ====== DONE: Direct-CIS ===== < Excitation energies: 1 2.783862e-01 7.575333e+00 -6.015385e-01 (6 -> 9) < Excitation energies: 2 2.786751e-01 7.583195e+00 7.886998e-01 (6 -> 7) < Excitation energies: 3 2.840369e-01 7.729100e+00 8.977710e-01 (5 -> 7) < Excitation energies: 4 2.894050e-01 7.875175e+00 8.658042e-01 (6 -> 8) > Excitation energies: 1 -5.224185e-02 -1.421585e+00 3.688325e-04 (6 -> 7) > Excitation energies: 2 -3.291160e-02 -8.955775e-01 3.552735e-02 (6 -> 7) > Excitation energies: 3 -2.028048e-02 -5.518644e-01 3.313128e-02 (6 -> 8) > Excitation energies: 4 2.561230e-02 6.969518e-01 9.781339e-01 (6 -> 7) < Total dipole moment: 0 -4.132219e-02 -3.768612e-02 -9.722949e-03 5.676534e-02 -1.050306e-01 -9.578859e-02 -2.471328e-02 1.442831e-01 < Total dipole moment: 1 -3.879080e-02 -2.782916e-02 1.053916e-02 4.889031e-02 -9.859640e-02 -7.073468e-02 2.678787e-02 1.242668e-01 < Total dipole moment: 2 -2.860682e-02 -2.982542e-02 -3.121132e-03 4.144451e-02 -7.271131e-02 -7.580866e-02 -7.933129e-03 1.053415e-01 < Total dipole moment: 3 -1.182440e-01 -4.306619e-02 -1.909174e-02 1.272825e-01 -3.005462e-01 -1.094634e-01 -4.852636e-02 3.235198e-01 < Total dipole moment: 4 3.888519e-02 -7.262702e-02 -3.001400e-02 8.767886e-02 9.883631e-02 -1.845995e-01 -7.628799e-02 2.228575e-01 > Total dipole moment: 0 6.804309e+00 -1.791420e-01 -2.339723e-02 6.806707e+00 1.729483e+01 -4.553337e-01 -5.946985e-02 1.730093e+01 > Total dipole moment: 1 6.804309e+00 -1.791420e-01 -2.339723e-02 6.806707e+00 1.729483e+01 -4.553337e-01 -5.946985e-02 1.730093e+01 > Total dipole moment: 2 6.805794e+00 -1.791635e-01 -2.339514e-02 6.808192e+00 1.729861e+01 -4.553883e-01 -5.946452e-02 1.730470e+01 > Total dipole moment: 3 6.805775e+00 -1.791824e-01 -2.341123e-02 6.808173e+00 1.729856e+01 -4.554363e-01 -5.950543e-02 1.730465e+01 > Total dipole moment: 4 7.928204e+00 -1.954068e-01 -2.180593e-02 7.930641e+00 2.015149e+01 -4.966747e-01 -5.542516e-02 2.015768e+01 < Electronic dipole moment: 0 -1.087229e-02 -8.896288e-03 2.357307e-03 1.424456e-02 -2.763461e-02 -2.261211e-02 5.991677e-03 3.620607e-02 < Electronic dipole moment: 1 -8.340896e-03 9.606769e-04 2.261941e-02 2.412740e-02 -2.120045e-02 2.441798e-03 5.749283e-02 6.132574e-02 < Electronic dipole moment: 2 1.843080e-03 -1.035583e-03 8.959123e-03 9.205176e-03 4.684644e-03 -2.632189e-03 2.277183e-02 2.339723e-02 < Electronic dipole moment: 3 -8.779406e-02 -1.427636e-02 -7.011481e-03 8.922316e-02 -2.231503e-01 -3.628689e-02 -1.782141e-02 2.267827e-01 < Electronic dipole moment: 4 6.933509e-02 -4.383718e-02 -1.793374e-02 8.396828e-02 1.762323e-01 -1.114230e-01 -4.558304e-02 2.134261e-01 > Electronic dipole moment: 0 6.845372e+00 -1.626788e-01 -1.324822e-02 6.847317e+00 1.739920e+01 -4.134884e-01 -3.367361e-02 1.740415e+01 > Electronic dipole moment: 1 6.845372e+00 -1.626788e-01 -1.324822e-02 6.847317e+00 1.739920e+01 -4.134884e-01 -3.367361e-02 1.740415e+01 > Electronic dipole moment: 2 6.846856e+00 -1.627003e-01 -1.324612e-02 6.848802e+00 1.740298e+01 -4.135430e-01 -3.366829e-02 1.740792e+01 > Electronic dipole moment: 3 6.846837e+00 -1.627192e-01 -1.326222e-02 6.848784e+00 1.740293e+01 -4.135910e-01 -3.370920e-02 1.740787e+01 > Electronic dipole moment: 4 7.969266e+00 -1.789436e-01 -1.165691e-02 7.971284e+00 2.025586e+01 -4.548294e-01 -2.962892e-02 2.026099e+01 < Transition dipole moment: 0 -> 1 1.600986e-01 3.061730e-01 6.909100e-01 7.724830e-01 4.069301e-01 7.782142e-01 1.756118e+00 1.963456e+00 < Transition dipole moment: 0 -> 2 1.667249e-02 6.992651e-02 1.087102e+00 1.089477e+00 4.237725e-02 1.777355e-01 2.763139e+00 2.769174e+00 < Transition dipole moment: 0 -> 3 1.723332e-01 1.275559e+00 -2.328039e-01 1.308032e+00 4.380275e-01 3.242149e+00 -5.917286e-01 3.324686e+00 < Transition dipole moment: 0 -> 4 9.333312e-03 3.220903e-02 1.257701e-01 1.301639e-01 2.372292e-02 8.186719e-02 3.196758e-01 3.308438e-01 > Transition dipole moment: 0 -> 1 -4.095606e-04 7.180953e-06 9.698721e-07 4.096247e-04 -1.040999e-03 1.825217e-05 2.465170e-06 1.041162e-03 > Transition dipole moment: 0 -> 2 -3.940620e-02 6.579396e-04 -8.177342e-05 3.941178e-02 -1.001606e-01 1.672316e-03 -2.078474e-04 1.001748e-01 > Transition dipole moment: 0 -> 3 -1.257660e-02 5.595529e-05 -4.566470e-03 1.338008e-02 -3.196652e-02 1.422242e-04 -1.160681e-02 3.400878e-02 > Transition dipole moment: 0 -> 4 -1.086565e+00 1.946511e-02 -2.020372e-03 1.086741e+00 -2.761772e+00 4.947539e-02 -5.135274e-03 2.762220e+00 < Energy of MO: 0 occ -1.297309e+00 -3.530184e+01 < Energy of MO: 1 occ -8.478205e-01 -2.307056e+01 < Energy of MO: 2 occ -5.670775e-01 -1.543109e+01 < Energy of MO: 3 occ -5.634297e-01 -1.533183e+01 < Energy of MO: 4 occ -5.010085e-01 -1.363324e+01 < Energy of MO: 5 occ -4.362251e-01 -1.187038e+01 < Energy of MO: 6 occ -4.318159e-01 -1.175040e+01 < Energy of MO: 7 unocc 1.407323e-01 3.829550e+00 < Energy of MO: 8 unocc 1.507094e-01 4.101045e+00 < Energy of MO: 9 unocc 1.614897e-01 4.394395e+00 < Energy of MO: 10 unocc 1.651114e-01 4.492945e+00 < Energy of MO: 11 unocc 1.794643e-01 4.883510e+00 < Energy of MO: 12 unocc 1.913540e-01 5.207050e+00 < Energy of MO: 13 unocc 1.954195e-01 5.317679e+00 > Energy of MO: 0 occ -3.506586e+00 -9.541982e+01 > Energy of MO: 1 occ -3.057554e+00 -8.320094e+01 > Energy of MO: 2 occ -2.760767e+00 -7.512489e+01 > Energy of MO: 3 occ -2.757022e+00 -7.502298e+01 > Energy of MO: 4 occ -2.662453e+00 -7.244960e+01 > Energy of MO: 5 occ -2.596638e+00 -7.065869e+01 > Energy of MO: 6 occ -2.540397e+00 -6.912829e+01 > Energy of MO: 7 unocc -2.476497e+00 -6.738944e+01 > Energy of MO: 8 unocc -2.441629e+00 -6.644065e+01 > Energy of MO: 9 unocc -2.438338e+00 -6.635109e+01 > Energy of MO: 10 unocc -2.385536e+00 -6.491427e+01 > Energy of MO: 11 unocc -2.033236e+00 -5.532761e+01 > Energy of MO: 12 unocc -1.963775e+00 -5.343747e+01 > Energy of MO: 13 unocc -1.948276e+00 -5.301572e+01 < Electronic energy(SCF): -1.229899e+01 -3.346753e+02 > Electronic energy(SCF): 3.709298e+00 1.009360e+02 < Core repulsion energy: 2.185776e+01 5.947848e+02 > Core repulsion energy: 2.180733e+01 5.934124e+02 < Total Dipole moment(SCF): -2.900472e-02 -3.817842e-02 -3.152648e-02 5.738279e-02 -7.372267e-02 -9.703988e-02 -8.013233e-02 1.458525e-01 > Total Dipole moment(SCF): 6.800527e+00 -1.331006e-01 -4.056442e-02 6.801950e+00 1.728522e+01 -3.383080e-01 -1.031045e-01 1.728884e+01 < Electronic Dipole moment(SCF): 3.342589e-02 -1.875322e-02 2.596722e-02 4.629546e-02 8.496016e-02 -4.766594e-02 6.600211e-02 1.176714e-01 > Electronic Dipole moment(SCF): 6.850249e+00 -1.242323e-01 -1.463953e-03 6.851376e+00 1.741160e+01 -3.157670e-01 -3.720999e-03 1.741446e+01 < Core Dipole moment: -6.243062e-02 -1.942520e-02 -5.749370e-02 8.706575e-02 -1.586828e-01 -4.937395e-02 -1.461344e-01 2.212991e-01 > Core Dipole moment: -4.972261e-02 -8.868286e-03 -3.910047e-02 6.387355e-02 -1.263823e-01 -2.254094e-02 -9.938350e-02 1.623504e-01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.706790e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.667408e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.069850e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.662572e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.915146e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.911006e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.974818e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.208590e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -8.157965e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.552557e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 > > Davidson iter=10 > > Davidson iter=11 > Dimension of the expansion vectors reaches to the dimension of the CIS-matrix. > Hence, we go to the Direct-CIS. > ====== DONE: Davidson-CIS ===== < Davidson for PM3/PDDG-CIS met convergence criterion(^^b > ====== START: Direct-CIS ===== < ====== DONE: Davidson-CIS ===== > ====== DONE: Direct-CIS ===== < Excitation energies: 1 2.777742e-01 7.558680e+00 -6.164600e-01 (6 -> 9) < Excitation energies: 2 2.792119e-01 7.597804e+00 8.899875e-01 (6 -> 7) < Excitation energies: 3 2.824961e-01 7.687171e+00 8.885910e-01 (5 -> 7) < Excitation energies: 4 2.906535e-01 7.909148e+00 8.426603e-01 (6 -> 8) > Excitation energies: 1 -5.223275e-02 -1.421337e+00 7.719129e-03 (6 -> 7) > Excitation energies: 2 -3.345863e-02 -9.104629e-01 2.092735e-02 (6 -> 7) > Excitation energies: 3 -1.994574e-02 -5.427557e-01 2.735386e-02 (6 -> 8) > Excitation energies: 4 2.503258e-02 6.811766e-01 9.788102e-01 (6 -> 7) < Total dipole moment: 0 -2.900472e-02 -3.817842e-02 -3.152648e-02 5.738279e-02 -7.372267e-02 -9.703988e-02 -8.013233e-02 1.458525e-01 < Total dipole moment: 1 -2.428844e-02 -2.294134e-02 1.590163e-02 3.700129e-02 -6.173506e-02 -5.831109e-02 4.041792e-02 9.404791e-02 < Total dipole moment: 2 -2.193337e-02 -3.694548e-02 -1.561684e-02 4.571572e-02 -5.574908e-02 -9.390606e-02 -3.969406e-02 1.161978e-01 < Total dipole moment: 3 -1.045491e-01 -4.925856e-02 -4.959824e-02 1.257653e-01 -2.657373e-01 -1.252028e-01 -1.260662e-01 3.196635e-01 < Total dipole moment: 4 9.041727e-02 -7.022216e-02 -9.197840e-02 1.468552e-01 2.298178e-01 -1.784870e-01 -2.337858e-01 3.732688e-01 > Total dipole moment: 0 6.800527e+00 -1.331006e-01 -4.056442e-02 6.801950e+00 1.728522e+01 -3.383080e-01 -1.031045e-01 1.728884e+01 > Total dipole moment: 1 6.800598e+00 -1.331010e-01 -4.056375e-02 6.802021e+00 1.728540e+01 -3.383091e-01 -1.031028e-01 1.728902e+01 > Total dipole moment: 2 6.801068e+00 -1.331044e-01 -4.055956e-02 6.802492e+00 1.728659e+01 -3.383176e-01 -1.030921e-01 1.729021e+01 > Total dipole moment: 3 6.801459e+00 -1.331210e-01 -4.056869e-02 6.802883e+00 1.728759e+01 -3.383598e-01 -1.031153e-01 1.729121e+01 > Total dipole moment: 4 7.945732e+00 -1.404860e-01 -2.972113e-02 7.947030e+00 2.019604e+01 -3.570798e-01 -7.554359e-02 2.019934e+01 < Electronic dipole moment: 0 3.342589e-02 -1.875322e-02 2.596722e-02 4.629546e-02 8.496016e-02 -4.766594e-02 6.600211e-02 1.176714e-01 < Electronic dipole moment: 1 3.814218e-02 -3.516142e-03 7.339533e-02 8.278927e-02 9.694776e-02 -8.937144e-03 1.865524e-01 2.104294e-01 < Electronic dipole moment: 2 4.049724e-02 -1.752028e-02 4.187686e-02 6.083304e-02 1.029337e-01 -4.453211e-02 1.064404e-01 1.546222e-01 < Electronic dipole moment: 3 -4.211845e-02 -2.983335e-02 7.895454e-03 5.221428e-02 -1.070545e-01 -7.582884e-02 2.006825e-02 1.327155e-01 < Electronic dipole moment: 4 1.528479e-01 -5.079695e-02 -3.448470e-02 1.647179e-01 3.885007e-01 -1.291130e-01 -8.765139e-02 4.186713e-01 > Electronic dipole moment: 0 6.850249e+00 -1.242323e-01 -1.463953e-03 6.851376e+00 1.741160e+01 -3.157670e-01 -3.720999e-03 1.741446e+01 > Electronic dipole moment: 1 6.850320e+00 -1.242327e-01 -1.463279e-03 6.851447e+00 1.741178e+01 -3.157682e-01 -3.719284e-03 1.741464e+01 > Electronic dipole moment: 2 6.850791e+00 -1.242361e-01 -1.459096e-03 6.851917e+00 1.741298e+01 -3.157766e-01 -3.708653e-03 1.741584e+01 > Electronic dipole moment: 3 6.851182e+00 -1.242527e-01 -1.468220e-03 6.852309e+00 1.741397e+01 -3.158188e-01 -3.731844e-03 1.741683e+01 > Electronic dipole moment: 4 7.995455e+00 -1.316177e-01 9.379340e-03 7.996544e+00 2.032242e+01 -3.345389e-01 2.383991e-02 2.032519e+01 < Transition dipole moment: 0 -> 1 -1.736796e-01 -2.567351e-01 -2.781720e-01 4.164819e-01 -4.414496e-01 -6.525556e-01 -7.070429e-01 1.058592e+00 < Transition dipole moment: 0 -> 2 1.364464e-03 -1.424202e-01 -1.267792e+00 1.275768e+00 3.468122e-03 -3.619961e-01 -3.222407e+00 3.242678e+00 < Transition dipole moment: 0 -> 3 8.219233e-02 1.278509e+00 -2.125885e-01 1.298667e+00 2.089121e-01 3.249647e+00 -5.403461e-01 3.300882e+00 < Transition dipole moment: 0 -> 4 1.067187e-03 -1.092601e-01 -1.460021e-01 1.823610e-01 2.712519e-03 -2.777116e-01 -3.711004e-01 4.635155e-01 > Transition dipole moment: 0 -> 1 -8.487985e-03 7.708614e-05 -7.267040e-05 8.488646e-03 -2.157431e-02 1.959335e-04 -1.847098e-04 2.157599e-02 > Transition dipole moment: 0 -> 2 -2.295714e-02 3.117891e-05 -7.228834e-04 2.296854e-02 -5.835125e-02 7.924890e-05 -1.837387e-03 5.838022e-02 > Transition dipole moment: 0 -> 3 -6.829864e-03 -5.995094e-04 -3.827166e-03 7.851984e-03 -1.735979e-02 -1.523801e-03 -9.727687e-03 1.995776e-02 > Transition dipole moment: 0 -> 4 -1.076435e+00 1.020868e-02 -1.179903e-02 1.076549e+00 -2.736027e+00 2.594788e-02 -2.999015e-02 2.736314e+00 < Energy of MO: 0 occ -1.296100e+00 -3.526897e+01 < Energy of MO: 1 occ -8.481262e-01 -2.307887e+01 < Energy of MO: 2 occ -5.675470e-01 -1.544386e+01 < Energy of MO: 3 occ -5.620012e-01 -1.529295e+01 < Energy of MO: 4 occ -5.007589e-01 -1.362645e+01 < Energy of MO: 5 occ -4.374298e-01 -1.190317e+01 < Energy of MO: 6 occ -4.307999e-01 -1.172276e+01 < Energy of MO: 7 unocc 1.406726e-01 3.827927e+00 < Energy of MO: 8 unocc 1.507399e-01 4.101875e+00 < Energy of MO: 9 unocc 1.605289e-01 4.368248e+00 < Energy of MO: 10 unocc 1.654707e-01 4.502724e+00 < Energy of MO: 11 unocc 1.799618e-01 4.897050e+00 < Energy of MO: 12 unocc 1.897731e-01 5.164029e+00 < Energy of MO: 13 unocc 1.963898e-01 5.344082e+00 > Energy of MO: 0 occ -3.504811e+00 -9.537153e+01 > Energy of MO: 1 occ -3.059163e+00 -8.324471e+01 > Energy of MO: 2 occ -2.758816e+00 -7.507181e+01 > Energy of MO: 3 occ -2.757717e+00 -7.504191e+01 > Energy of MO: 4 occ -2.663241e+00 -7.247107e+01 > Energy of MO: 5 occ -2.597695e+00 -7.068744e+01 > Energy of MO: 6 occ -2.539354e+00 -6.909989e+01 > Energy of MO: 7 unocc -2.476381e+00 -6.738630e+01 > Energy of MO: 8 unocc -2.439701e+00 -6.638816e+01 > Energy of MO: 9 unocc -2.439579e+00 -6.638486e+01 > Energy of MO: 10 unocc -2.386325e+00 -6.493572e+01 > Energy of MO: 11 unocc -2.036392e+00 -5.541349e+01 > Energy of MO: 12 unocc -1.967729e+00 -5.354507e+01 > Energy of MO: 13 unocc -1.948067e+00 -5.301001e+01 < Electronic energy(SCF): -1.229884e+01 -3.346713e+02 > Electronic energy(SCF): 3.720123e+00 1.012305e+02 < Core repulsion energy: 2.184382e+01 5.944055e+02 > Core repulsion energy: 2.178751e+01 5.928729e+02 < Total Dipole moment(SCF): 5.408556e-03 -1.371468e-02 -1.811334e-02 2.335461e-02 1.374718e-02 -3.485924e-02 -4.603952e-02 5.936151e-02 > Total Dipole moment(SCF): 6.857481e+00 -1.667483e-01 -2.429338e-02 6.859552e+00 1.742998e+01 -4.238321e-01 -6.174763e-02 1.743524e+01 < Electronic Dipole moment(SCF): 5.488067e-03 -6.136251e-03 -1.294422e-02 1.534032e-02 1.394928e-02 -1.559680e-02 -3.290093e-02 3.899120e-02 > Electronic Dipole moment(SCF): 6.864004e+00 -1.574006e-01 -1.803434e-02 6.865832e+00 1.744656e+01 -4.000726e-01 -4.583872e-02 1.745121e+01 < Core Dipole moment: -7.951162e-05 -7.578428e-03 -5.169116e-03 9.173803e-03 -2.020984e-04 -1.926245e-02 -1.313859e-02 2.331749e-02 > Core Dipole moment: -6.522852e-03 -9.347686e-03 -6.259044e-03 1.300394e-02 -1.657944e-02 -2.375945e-02 -1.590891e-02 3.305273e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.684462e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.688819e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.282505e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.725837e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.839435e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.867802e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.763232e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.253998e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -8.118050e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.555701e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 > > Davidson iter=11 > Dimension of the expansion vectors reaches to the dimension of the CIS-matrix. > Hence, we go to the Direct-CIS. > ====== DONE: Davidson-CIS ===== < Davidson for PM3/PDDG-CIS met convergence criterion(^^b > ====== START: Direct-CIS ===== < ====== DONE: Davidson-CIS ===== > ====== DONE: Direct-CIS ===== < Excitation energies: 1 2.779646e-01 7.563863e+00 6.415401e-01 (6 -> 9) < Excitation energies: 2 2.786080e-01 7.581369e+00 8.810569e-01 (6 -> 7) < Excitation energies: 3 2.832393e-01 7.707395e+00 8.988240e-01 (5 -> 7) < Excitation energies: 4 2.893171e-01 7.872782e+00 8.724780e-01 (6 -> 8) > Excitation energies: 1 -5.222262e-02 -1.421061e+00 5.941722e-04 (6 -> 7) > Excitation energies: 2 -3.153650e-02 -8.581587e-01 2.449118e-02 (6 -> 7) > Excitation energies: 3 -2.145063e-02 -5.837060e-01 1.845638e-02 (6 -> 9) > Excitation energies: 4 2.504534e-02 6.815238e-01 9.785808e-01 (6 -> 7) < Total dipole moment: 0 5.408556e-03 -1.371468e-02 -1.811334e-02 2.335461e-02 1.374718e-02 -3.485924e-02 -4.603952e-02 5.936151e-02 < Total dipole moment: 1 1.042321e-02 -9.503508e-03 5.013968e-04 1.411423e-02 2.649316e-02 -2.415551e-02 1.274424e-03 3.587479e-02 < Total dipole moment: 2 3.034497e-02 -1.504012e-02 -1.557483e-02 3.727731e-02 7.712924e-02 -3.822817e-02 -3.958728e-02 9.474949e-02 < Total dipole moment: 3 -2.217467e-02 -1.216175e-02 -2.695975e-02 3.696555e-02 -5.636241e-02 -3.091208e-02 -6.852485e-02 9.395708e-02 < Total dipole moment: 4 1.987989e-02 -2.297479e-02 -4.256231e-02 5.229341e-02 5.052964e-02 -5.839609e-02 -1.081826e-01 1.329166e-01 > Total dipole moment: 0 6.857481e+00 -1.667483e-01 -2.429338e-02 6.859552e+00 1.742998e+01 -4.238321e-01 -6.174763e-02 1.743524e+01 > Total dipole moment: 1 6.857482e+00 -1.667483e-01 -2.429338e-02 6.859552e+00 1.742998e+01 -4.238321e-01 -6.174763e-02 1.743525e+01 > Total dipole moment: 2 6.858233e+00 -1.667621e-01 -2.429296e-02 6.860304e+00 1.743189e+01 -4.238671e-01 -6.174657e-02 1.743716e+01 > Total dipole moment: 3 6.858315e+00 -1.667659e-01 -2.429786e-02 6.860385e+00 1.743210e+01 -4.238767e-01 -6.175902e-02 1.743736e+01 > Total dipole moment: 4 7.999229e+00 -1.876581e-01 -2.339963e-02 8.001464e+00 2.033202e+01 -4.769794e-01 -5.947595e-02 2.033770e+01 < Electronic dipole moment: 0 5.488067e-03 -6.136251e-03 -1.294422e-02 1.534032e-02 1.394928e-02 -1.559680e-02 -3.290093e-02 3.899120e-02 < Electronic dipole moment: 1 1.050272e-02 -1.925080e-03 5.670513e-03 1.208999e-02 2.669526e-02 -4.893066e-03 1.441301e-02 3.072969e-02 < Electronic dipole moment: 2 3.042448e-02 -7.461689e-03 -1.040572e-02 3.300917e-02 7.733134e-02 -1.896573e-02 -2.644870e-02 8.390095e-02 < Electronic dipole moment: 3 -2.209516e-02 -4.583318e-03 -2.179063e-02 3.136932e-02 -5.616031e-02 -1.164963e-02 -5.538627e-02 7.973289e-02 < Electronic dipole moment: 4 1.995940e-02 -1.539636e-02 -3.739319e-02 4.509630e-02 5.073174e-02 -3.913365e-02 -9.504403e-02 1.146234e-01 > Electronic dipole moment: 0 6.864004e+00 -1.574006e-01 -1.803434e-02 6.865832e+00 1.744656e+01 -4.000726e-01 -4.583872e-02 1.745121e+01 > Electronic dipole moment: 1 6.864005e+00 -1.574007e-01 -1.803434e-02 6.865833e+00 1.744656e+01 -4.000726e-01 -4.583872e-02 1.745121e+01 > Electronic dipole moment: 2 6.864756e+00 -1.574144e-01 -1.803392e-02 6.866584e+00 1.744847e+01 -4.001077e-01 -4.583766e-02 1.745312e+01 > Electronic dipole moment: 3 6.864838e+00 -1.574182e-01 -1.803882e-02 6.866666e+00 1.744868e+01 -4.001172e-01 -4.585011e-02 1.745333e+01 > Electronic dipole moment: 4 8.005752e+00 -1.783104e-01 -1.714059e-02 8.007756e+00 2.034860e+01 -4.532199e-01 -4.356704e-02 2.035369e+01 < Transition dipole moment: 0 -> 1 -1.729475e-01 -2.816074e-01 -3.670672e-01 4.939149e-01 -4.395888e-01 -7.157749e-01 -9.329921e-01 1.255407e+00 < Transition dipole moment: 0 -> 2 1.251374e-02 8.349994e-02 1.257743e+00 1.260574e+00 3.180677e-02 2.122357e-01 3.196865e+00 3.204060e+00 < Transition dipole moment: 0 -> 3 1.515786e-01 1.280894e+00 -1.615528e-01 1.299909e+00 3.852744e-01 3.255708e+00 -4.106263e-01 3.304041e+00 < Transition dipole moment: 0 -> 4 -1.848757e-03 1.967604e-02 3.451878e-02 3.977575e-02 -4.699072e-03 5.001151e-02 8.773800e-02 1.010999e-01 > Transition dipole moment: 0 -> 1 -6.533584e-04 1.642443e-05 2.334851e-06 6.535690e-04 -1.660672e-03 4.174674e-05 5.934601e-06 1.661207e-03 > Transition dipole moment: 0 -> 2 -2.652620e-02 -1.409534e-04 -1.612850e-04 2.652706e-02 -6.742288e-02 -3.582680e-04 -4.099457e-04 6.742508e-02 > Transition dipole moment: 0 -> 3 -1.141458e-02 -1.069390e-03 -3.050408e-03 1.186344e-02 -2.901298e-02 -2.718120e-03 -7.753365e-03 3.015387e-02 > Transition dipole moment: 0 -> 4 -1.077280e+00 2.924233e-02 -2.997523e-04 1.077677e+00 -2.738174e+00 7.432660e-02 -7.618945e-04 2.739183e+00 < Beads kinetic 6.825489e-05 1.857325e-03 < Beads harmonic 1.654776e-04 4.502911e-03 > Beads kinetic 9.882047e-02 2.689063e+00 > Beads harmonic 7.016489e-05 1.909299e-03 < (inc. core rep.) -3.606219e+01 -9.813099e+02 < Total -3.606196e+01 -9.813036e+02 < Error 3.619363e-10 9.848866e-09 > (inc. core rep.) 1.103033e+01 3.001530e+02 > Total 1.112922e+01 3.028440e+02 > Error 7.894549e-02 2.148233e+00 < Energy of MO: 0 occ -1.295197e+00 -3.524440e+01 < Energy of MO: 1 occ -8.485358e-01 -2.309002e+01 < Energy of MO: 2 occ -5.676256e-01 -1.544600e+01 < Energy of MO: 3 occ -5.616999e-01 -1.528475e+01 < Energy of MO: 4 occ -4.992739e-01 -1.358604e+01 < Energy of MO: 5 occ -4.385205e-01 -1.193284e+01 < Energy of MO: 6 occ -4.310856e-01 -1.173053e+01 < Energy of MO: 7 unocc 1.404684e-01 3.822370e+00 < Energy of MO: 8 unocc 1.504955e-01 4.095225e+00 < Energy of MO: 9 unocc 1.605672e-01 4.369292e+00 < Energy of MO: 10 unocc 1.661427e-01 4.521010e+00 < Energy of MO: 11 unocc 1.793381e-01 4.880077e+00 < Energy of MO: 12 unocc 1.897379e-01 5.163072e+00 < Energy of MO: 13 unocc 1.966401e-01 5.350892e+00 > Energy of MO: 0 occ -3.504935e+00 -9.537490e+01 > Energy of MO: 1 occ -3.058331e+00 -8.322209e+01 > Energy of MO: 2 occ -2.760298e+00 -7.511214e+01 > Energy of MO: 3 occ -2.758711e+00 -7.506896e+01 > Energy of MO: 4 occ -2.663423e+00 -7.247600e+01 > Energy of MO: 5 occ -2.598009e+00 -7.069600e+01 > Energy of MO: 6 occ -2.539947e+00 -6.911603e+01 > Energy of MO: 7 unocc -2.476982e+00 -6.740265e+01 > Energy of MO: 8 unocc -2.441439e+00 -6.643546e+01 > Energy of MO: 9 unocc -2.439470e+00 -6.638189e+01 > Energy of MO: 10 unocc -2.386441e+00 -6.493889e+01 > Energy of MO: 11 unocc -2.036383e+00 -5.541324e+01 > Energy of MO: 12 unocc -1.967841e+00 -5.354811e+01 > Energy of MO: 13 unocc -1.946566e+00 -5.296917e+01 < Electronic energy(SCF): -1.229848e+01 -3.346614e+02 > Electronic energy(SCF): 3.724001e+00 1.013360e+02 < Core repulsion energy: 2.183397e+01 5.941372e+02 > Core repulsion energy: 2.177359e+01 5.924944e+02 < Total Dipole moment(SCF): -4.124248e-02 -3.758600e-02 -9.741358e-03 5.664401e-02 -1.048279e-01 -9.553411e-02 -2.476007e-02 1.439747e-01 > Total Dipole moment(SCF): 6.823878e+00 -1.798954e-01 -2.362608e-02 6.826290e+00 1.734457e+01 -4.572485e-01 -6.005151e-02 1.735070e+01 < Electronic Dipole moment(SCF): -1.079796e-02 -8.859110e-03 2.393449e-03 1.417068e-02 -2.744567e-02 -2.251762e-02 6.083542e-03 3.601829e-02 > Electronic Dipole moment(SCF): 6.866701e+00 -1.632663e-01 -1.350989e-02 6.868655e+00 1.745342e+01 -4.149816e-01 -3.433872e-02 1.745838e+01 < Core Dipole moment: -3.044452e-02 -2.872689e-02 -1.213481e-02 4.358161e-02 -7.738227e-02 -7.301649e-02 -3.084361e-02 1.107734e-01 > Core Dipole moment: -4.282237e-02 -1.662906e-02 -1.011619e-02 4.703848e-02 -1.088436e-01 -4.226687e-02 -2.571279e-02 1.195599e-01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.699319e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.687660e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.322246e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.630490e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.879850e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.908227e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.794798e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.334187e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -8.092790e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.558213e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 > > Davidson iter=11 > Dimension of the expansion vectors reaches to the dimension of the CIS-matrix. > Hence, we go to the Direct-CIS. > ====== DONE: Davidson-CIS ===== < Davidson for PM3/PDDG-CIS met convergence criterion(^^b > ====== START: Direct-CIS ===== < ====== DONE: Davidson-CIS ===== > ====== DONE: Direct-CIS ===== < Excitation energies: 1 2.783756e-01 7.575045e+00 -5.994748e-01 (6 -> 9) < Excitation energies: 2 2.786693e-01 7.583039e+00 7.845725e-01 (6 -> 7) < Excitation energies: 3 2.840277e-01 7.728848e+00 8.978090e-01 (5 -> 7) < Excitation energies: 4 2.893993e-01 7.875020e+00 8.657910e-01 (6 -> 8) > Excitation energies: 1 -5.207557e-02 -1.417060e+00 3.900705e-04 (6 -> 7) > Excitation energies: 2 -3.223349e-02 -8.771248e-01 3.630748e-02 (6 -> 7) > Excitation energies: 3 -2.069175e-02 -5.630556e-01 3.506362e-02 (6 -> 8) > Excitation energies: 4 2.527962e-02 6.878990e-01 9.783203e-01 (6 -> 7) < Total dipole moment: 0 -4.124248e-02 -3.758600e-02 -9.741358e-03 5.664401e-02 -1.048279e-01 -9.553411e-02 -2.476007e-02 1.439747e-01 < Total dipole moment: 1 -3.862532e-02 -2.788585e-02 1.052047e-02 4.878746e-02 -9.817579e-02 -7.087878e-02 2.674037e-02 1.240054e-01 < Total dipole moment: 2 -2.853856e-02 -2.953106e-02 -3.083386e-03 4.118301e-02 -7.253780e-02 -7.506049e-02 -7.837187e-03 1.046768e-01 < Total dipole moment: 3 -1.180838e-01 -4.295822e-02 -1.913789e-02 1.271041e-01 -3.001392e-01 -1.091889e-01 -4.864369e-02 3.230665e-01 < Total dipole moment: 4 3.891052e-02 -7.250023e-02 -3.010680e-02 8.761696e-02 9.890070e-02 -1.842772e-01 -7.652387e-02 2.227001e-01 > Total dipole moment: 0 6.823878e+00 -1.798954e-01 -2.362608e-02 6.826290e+00 1.734457e+01 -4.572485e-01 -6.005151e-02 1.735070e+01 > Total dipole moment: 1 6.823879e+00 -1.798954e-01 -2.362608e-02 6.826290e+00 1.734457e+01 -4.572485e-01 -6.005151e-02 1.735070e+01 > Total dipole moment: 2 6.825442e+00 -1.799183e-01 -2.362400e-02 6.827854e+00 1.734855e+01 -4.573068e-01 -6.004624e-02 1.735468e+01 > Total dipole moment: 3 6.825500e+00 -1.799404e-01 -2.364196e-02 6.827912e+00 1.734869e+01 -4.573629e-01 -6.009188e-02 1.735483e+01 > Total dipole moment: 4 7.957461e+00 -1.965394e-01 -2.211697e-02 7.959919e+00 2.022585e+01 -4.995535e-01 -5.621574e-02 2.023210e+01 < Electronic dipole moment: 0 -1.079796e-02 -8.859110e-03 2.393449e-03 1.417068e-02 -2.744567e-02 -2.251762e-02 6.083542e-03 3.601829e-02 < Electronic dipole moment: 1 -8.180801e-03 8.410389e-04 2.265528e-02 2.410175e-02 -2.079353e-02 2.137708e-03 5.758398e-02 6.126056e-02 < Electronic dipole moment: 2 1.905960e-03 -8.041720e-04 9.051421e-03 9.284805e-03 4.844468e-03 -2.044002e-03 2.300642e-02 2.359962e-02 < Electronic dipole moment: 3 -8.763929e-02 -1.423133e-02 -7.003087e-03 8.906300e-02 -2.227569e-01 -3.617244e-02 -1.780008e-02 2.263756e-01 < Electronic dipole moment: 4 6.935504e-02 -4.377334e-02 -1.797199e-02 8.395963e-02 1.762830e-01 -1.112608e-01 -4.568026e-02 2.134041e-01 > Electronic dipole moment: 0 6.866701e+00 -1.632663e-01 -1.350989e-02 6.868655e+00 1.745342e+01 -4.149816e-01 -3.433872e-02 1.745838e+01 > Electronic dipole moment: 1 6.866701e+00 -1.632663e-01 -1.350989e-02 6.868655e+00 1.745342e+01 -4.149816e-01 -3.433872e-02 1.745838e+01 > Electronic dipole moment: 2 6.868264e+00 -1.632892e-01 -1.350782e-02 6.870218e+00 1.745739e+01 -4.150399e-01 -3.433345e-02 1.746236e+01 > Electronic dipole moment: 3 6.868322e+00 -1.633113e-01 -1.352577e-02 6.870277e+00 1.745754e+01 -4.150960e-01 -3.437909e-02 1.746251e+01 > Electronic dipole moment: 4 8.000283e+00 -1.799104e-01 -1.200078e-02 8.002315e+00 2.033470e+01 -4.572867e-01 -3.050295e-02 2.033986e+01 < Transition dipole moment: 0 -> 1 1.605621e-01 3.067574e-01 7.004212e-01 7.813259e-01 4.081083e-01 7.796997e-01 1.780293e+00 1.985933e+00 < Transition dipole moment: 0 -> 2 1.501569e-02 6.808566e-02 1.080879e+00 1.083126e+00 3.816609e-02 1.730565e-01 2.747322e+00 2.753031e+00 < Transition dipole moment: 0 -> 3 1.719313e-01 1.275647e+00 -2.334220e-01 1.308175e+00 4.370058e-01 3.242371e+00 -5.932998e-01 3.325049e+00 < Transition dipole moment: 0 -> 4 9.302770e-03 3.227554e-02 1.256698e-01 1.300813e-01 2.364529e-02 8.203626e-02 3.194208e-01 3.306338e-01 > Transition dipole moment: 0 -> 1 -4.309409e-04 7.583646e-06 1.048446e-06 4.310089e-04 -1.095343e-03 1.927571e-05 2.664884e-06 1.095516e-03 > Transition dipole moment: 0 -> 2 -4.006514e-02 6.706113e-04 -8.181879e-05 4.007083e-02 -1.018354e-01 1.704524e-03 -2.079627e-04 1.018499e-01 > Transition dipole moment: 0 -> 3 -1.220154e-02 5.350625e-05 -4.767053e-03 1.309982e-02 -3.101323e-02 1.359993e-04 -1.211664e-02 3.329643e-02 > Transition dipole moment: 0 -> 4 -1.081241e+00 1.943826e-02 -1.872281e-03 1.081418e+00 -2.748242e+00 4.940714e-02 -4.758866e-03 2.748690e+00 < Energy of MO: 0 occ -1.297294e+00 -3.530145e+01 < Energy of MO: 1 occ -8.478157e-01 -2.307042e+01 < Energy of MO: 2 occ -5.670684e-01 -1.543084e+01 < Energy of MO: 3 occ -5.634219e-01 -1.533161e+01 < Energy of MO: 4 occ -5.010242e-01 -1.363367e+01 < Energy of MO: 5 occ -4.362137e-01 -1.187008e+01 < Energy of MO: 6 occ -4.318066e-01 -1.175015e+01 < Energy of MO: 7 unocc 1.407295e-01 3.829476e+00 < Energy of MO: 8 unocc 1.507103e-01 4.101069e+00 < Energy of MO: 9 unocc 1.614821e-01 4.394187e+00 < Energy of MO: 10 unocc 1.651016e-01 4.492680e+00 < Energy of MO: 11 unocc 1.794722e-01 4.883726e+00 < Energy of MO: 12 unocc 1.913514e-01 5.206977e+00 < Energy of MO: 13 unocc 1.954129e-01 5.317497e+00 > Energy of MO: 0 occ -3.501090e+00 -9.527028e+01 > Energy of MO: 1 occ -3.053407e+00 -8.308810e+01 > Energy of MO: 2 occ -2.756973e+00 -7.502164e+01 > Energy of MO: 3 occ -2.753244e+00 -7.492019e+01 > Energy of MO: 4 occ -2.658605e+00 -7.234490e+01 > Energy of MO: 5 occ -2.592712e+00 -7.055185e+01 > Energy of MO: 6 occ -2.536746e+00 -6.902893e+01 > Energy of MO: 7 unocc -2.473072e+00 -6.729626e+01 > Energy of MO: 8 unocc -2.437854e+00 -6.633792e+01 > Energy of MO: 9 unocc -2.434568e+00 -6.624849e+01 > Energy of MO: 10 unocc -2.381461e+00 -6.480336e+01 > Energy of MO: 11 unocc -2.028892e+00 -5.520941e+01 > Energy of MO: 12 unocc -1.959493e+00 -5.332096e+01 > Energy of MO: 13 unocc -1.943907e+00 -5.289682e+01 < Electronic energy(SCF): -1.229900e+01 -3.346754e+02 > Electronic energy(SCF): 3.676079e+00 1.000320e+02 < Core repulsion energy: 2.185756e+01 5.947791e+02 > Core repulsion energy: 2.178055e+01 5.926838e+02 < Total Dipole moment(SCF): -2.889939e-02 -3.809244e-02 -3.145132e-02 5.723106e-02 -7.345493e-02 -9.682135e-02 -7.994129e-02 1.454669e-01 > Total Dipole moment(SCF): 6.819801e+00 -1.336727e-01 -4.031091e-02 6.821230e+00 1.733421e+01 -3.397622e-01 -1.024601e-01 1.733784e+01 < Electronic Dipole moment(SCF): 3.347680e-02 -1.871511e-02 2.601300e-02 4.634251e-02 8.508956e-02 -4.756909e-02 6.611846e-02 1.177909e-01 > Electronic Dipole moment(SCF): 6.871272e+00 -1.246639e-01 -1.197505e-03 6.872403e+00 1.746504e+01 -3.168642e-01 -3.043754e-03 1.746791e+01 < Core Dipole moment: -6.237619e-02 -1.937733e-02 -5.746432e-02 8.699665e-02 -1.585445e-01 -4.925226e-02 -1.460598e-01 2.211235e-01 > Core Dipole moment: -5.147108e-02 -9.008800e-03 -3.911341e-02 6.527089e-02 -1.308265e-01 -2.289809e-02 -9.941638e-02 1.659021e-01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.706655e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.667300e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.069616e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.662001e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.914868e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.910573e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.974386e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.208107e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -8.257777e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.555836e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 > Davidson iter=10 > > Davidson iter=11 > Dimension of the expansion vectors reaches to the dimension of the CIS-matrix. > Hence, we go to the Direct-CIS. < Davidson for PM3/PDDG-CIS met convergence criterion(^^b > ====== DONE: Davidson-CIS ===== < ====== DONE: Davidson-CIS ===== > ====== START: Direct-CIS ===== > > ====== DONE: Direct-CIS ===== < Excitation energies: 1 2.777672e-01 7.558491e+00 -6.164498e-01 (6 -> 9) < Excitation energies: 2 2.792046e-01 7.597605e+00 8.897585e-01 (6 -> 7) < Excitation energies: 3 2.824867e-01 7.686917e+00 8.886561e-01 (5 -> 7) < Excitation energies: 4 2.906478e-01 7.908993e+00 8.427050e-01 (6 -> 8) > Excitation energies: 1 -5.207123e-02 -1.416942e+00 7.725193e-03 (6 -> 7) > Excitation energies: 2 -3.275734e-02 -8.913796e-01 2.159137e-02 (6 -> 7) > Excitation energies: 3 -2.035672e-02 -5.539388e-01 2.929007e-02 (6 -> 8) > Excitation energies: 4 2.470210e-02 6.721838e-01 9.790094e-01 (6 -> 7) < Total dipole moment: 0 -2.889939e-02 -3.809244e-02 -3.145132e-02 5.723106e-02 -7.345493e-02 -9.682135e-02 -7.994129e-02 1.454669e-01 < Total dipole moment: 1 -2.418086e-02 -2.285331e-02 1.597200e-02 3.690654e-02 -6.146163e-02 -5.808734e-02 4.059678e-02 9.380709e-02 < Total dipole moment: 2 -2.172913e-02 -3.682896e-02 -1.555856e-02 4.550381e-02 -5.522995e-02 -9.360991e-02 -3.954592e-02 1.156592e-01 < Total dipole moment: 3 -1.043813e-01 -4.916282e-02 -4.950260e-02 1.255506e-01 -2.653109e-01 -1.249595e-01 -1.258231e-01 3.191178e-01 < Total dipole moment: 4 9.042339e-02 -7.012607e-02 -9.186027e-02 1.467391e-01 2.298334e-01 -1.782427e-01 -2.334856e-01 3.729737e-01 > Total dipole moment: 0 6.819801e+00 -1.336727e-01 -4.031091e-02 6.821230e+00 1.733421e+01 -3.397622e-01 -1.024601e-01 1.733784e+01 > Total dipole moment: 1 6.819873e+00 -1.336732e-01 -4.031023e-02 6.821302e+00 1.733439e+01 -3.397635e-01 -1.024584e-01 1.733802e+01 > Total dipole moment: 2 6.820381e+00 -1.336769e-01 -4.030568e-02 6.821810e+00 1.733568e+01 -3.397727e-01 -1.024468e-01 1.733932e+01 > Total dipole moment: 3 6.820869e+00 -1.336961e-01 -4.031570e-02 6.822298e+00 1.733692e+01 -3.398218e-01 -1.024723e-01 1.734056e+01 > Total dipole moment: 4 7.974251e+00 -1.413140e-01 -2.934445e-02 7.975557e+00 2.026853e+01 -3.591844e-01 -7.458616e-02 2.027185e+01 < Electronic dipole moment: 0 3.347680e-02 -1.871511e-02 2.601300e-02 4.634251e-02 8.508956e-02 -4.756909e-02 6.611846e-02 1.177909e-01 < Electronic dipole moment: 1 3.819533e-02 -3.475988e-03 7.343632e-02 8.284841e-02 9.708287e-02 -8.835081e-03 1.866565e-01 2.105797e-01 < Electronic dipole moment: 2 4.064706e-02 -1.745164e-02 4.190576e-02 6.093304e-02 1.033145e-01 -4.435765e-02 1.065138e-01 1.548764e-01 < Electronic dipole moment: 3 -4.200513e-02 -2.978549e-02 7.961715e-03 5.210562e-02 -1.067664e-01 -7.570719e-02 2.023666e-02 1.324393e-01 < Electronic dipole moment: 4 1.527996e-01 -5.074874e-02 -3.439596e-02 1.646397e-01 3.883779e-01 -1.289905e-01 -8.742582e-02 4.184724e-01 > Electronic dipole moment: 0 6.871272e+00 -1.246639e-01 -1.197505e-03 6.872403e+00 1.746504e+01 -3.168642e-01 -3.043754e-03 1.746791e+01 > Electronic dipole moment: 1 6.871344e+00 -1.246644e-01 -1.196822e-03 6.872475e+00 1.746522e+01 -3.168654e-01 -3.042018e-03 1.746809e+01 > Electronic dipole moment: 2 6.871852e+00 -1.246681e-01 -1.192268e-03 6.872983e+00 1.746651e+01 -3.168746e-01 -3.030443e-03 1.746938e+01 > Electronic dipole moment: 3 6.872340e+00 -1.246873e-01 -1.202295e-03 6.873471e+00 1.746775e+01 -3.169237e-01 -3.055930e-03 1.747063e+01 > Electronic dipole moment: 4 8.025722e+00 -1.323052e-01 9.768958e-03 8.026818e+00 2.039935e+01 -3.362863e-01 2.483022e-02 2.040214e+01 < Transition dipole moment: 0 -> 1 -1.740079e-01 -2.566696e-01 -2.795001e-01 4.174666e-01 -4.422840e-01 -6.523892e-01 -7.104186e-01 1.061094e+00 < Transition dipole moment: 0 -> 2 1.614063e-03 -1.429146e-01 -1.267423e+00 1.275456e+00 4.102540e-03 -3.632526e-01 -3.221469e+00 3.241887e+00 < Transition dipole moment: 0 -> 3 8.199984e-02 1.278553e+00 -2.132288e-01 1.298803e+00 2.084229e-01 3.249759e+00 -5.419736e-01 3.301228e+00 < Transition dipole moment: 0 -> 4 1.036227e-03 -1.092175e-01 -1.458615e-01 1.822227e-01 2.633828e-03 -2.776032e-01 -3.707430e-01 4.631639e-01 > Transition dipole moment: 0 -> 1 -8.449701e-03 7.736950e-05 -7.198305e-05 8.450362e-03 -2.147700e-02 1.966537e-04 -1.829627e-04 2.147868e-02 > Transition dipole moment: 0 -> 2 -2.356195e-02 4.031025e-05 -7.205708e-04 2.357300e-02 -5.988852e-02 1.024584e-04 -1.831509e-03 5.991660e-02 > Transition dipole moment: 0 -> 3 -6.949546e-03 -6.250952e-04 -4.039215e-03 8.062393e-03 -1.766399e-02 -1.588834e-03 -1.026666e-02 2.049256e-02 > Transition dipole moment: 0 -> 4 -1.070952e+00 1.021516e-02 -1.172494e-02 1.071065e+00 -2.722090e+00 2.596435e-02 -2.980183e-02 2.722377e+00 < Energy of MO: 0 occ -1.296088e+00 -3.526863e+01 < Energy of MO: 1 occ -8.481212e-01 -2.307874e+01 < Energy of MO: 2 occ -5.675359e-01 -1.544356e+01 < Energy of MO: 3 occ -5.619969e-01 -1.529284e+01 < Energy of MO: 4 occ -5.007747e-01 -1.362688e+01 < Energy of MO: 5 occ -4.374163e-01 -1.190280e+01 < Energy of MO: 6 occ -4.307933e-01 -1.172258e+01 < Energy of MO: 7 unocc 1.406696e-01 3.827846e+00 < Energy of MO: 8 unocc 1.507414e-01 4.101916e+00 < Energy of MO: 9 unocc 1.605244e-01 4.368125e+00 < Energy of MO: 10 unocc 1.654619e-01 4.502483e+00 < Energy of MO: 11 unocc 1.799662e-01 4.897169e+00 < Energy of MO: 12 unocc 1.897748e-01 5.164076e+00 < Energy of MO: 13 unocc 1.963801e-01 5.343818e+00 > Energy of MO: 0 occ -3.499298e+00 -9.522151e+01 > Energy of MO: 1 occ -3.054978e+00 -8.313083e+01 > Energy of MO: 2 occ -2.755006e+00 -7.496813e+01 > Energy of MO: 3 occ -2.753910e+00 -7.493830e+01 > Energy of MO: 4 occ -2.659356e+00 -7.236534e+01 > Energy of MO: 5 occ -2.593725e+00 -7.057941e+01 > Energy of MO: 6 occ -2.535682e+00 -6.899998e+01 > Energy of MO: 7 unocc -2.472926e+00 -6.729227e+01 > Energy of MO: 8 unocc -2.435908e+00 -6.628496e+01 > Energy of MO: 9 unocc -2.435778e+00 -6.628141e+01 > Energy of MO: 10 unocc -2.382205e+00 -6.482362e+01 > Energy of MO: 11 unocc -2.032005e+00 -5.529410e+01 > Energy of MO: 12 unocc -1.963407e+00 -5.342744e+01 > Energy of MO: 13 unocc -1.943636e+00 -5.288945e+01 < Electronic energy(SCF): -1.229885e+01 -3.346714e+02 > Electronic energy(SCF): 3.686582e+00 1.003178e+02 < Core repulsion energy: 2.184364e+01 5.944004e+02 > Core repulsion energy: 2.176081e+01 5.921466e+02 < Total Dipole moment(SCF): 5.363328e-03 -1.368236e-02 -1.808171e-02 2.330065e-02 1.363222e-02 -3.477709e-02 -4.595913e-02 5.922437e-02 > Total Dipole moment(SCF): 6.876888e+00 -1.677238e-01 -2.447042e-02 6.878976e+00 1.747931e+01 -4.263116e-01 -6.219760e-02 1.748462e+01 < Electronic Dipole moment(SCF): 5.467036e-03 -6.129655e-03 -1.291958e-02 1.530937e-02 1.389582e-02 -1.558003e-02 -3.283832e-02 3.891254e-02 > Electronic Dipole moment(SCF): 6.885141e+00 -1.581691e-01 -1.821643e-02 6.886981e+00 1.750029e+01 -4.020257e-01 -4.630156e-02 1.750496e+01 < Core Dipole moment: -1.037082e-04 -7.552704e-03 -5.162126e-03 9.148860e-03 -2.635999e-04 -1.919706e-02 -1.312082e-02 2.325409e-02 > Core Dipole moment: -8.252734e-03 -9.554775e-03 -6.253985e-03 1.408949e-02 -2.097636e-02 -2.428582e-02 -1.589605e-02 3.581191e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.684355e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.688686e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.282126e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.725310e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.839140e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.867466e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.762807e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.253557e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -8.218714e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.558929e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 > > Davidson iter=11 > Dimension of the expansion vectors reaches to the dimension of the CIS-matrix. > Hence, we go to the Direct-CIS. > ====== DONE: Davidson-CIS ===== < Davidson for PM3/PDDG-CIS met convergence criterion(^^b > ====== START: Direct-CIS ===== < ====== DONE: Davidson-CIS ===== > ====== DONE: Direct-CIS ===== < Excitation energies: 1 2.779577e-01 7.563673e+00 6.413281e-01 (6 -> 9) < Excitation energies: 2 2.786024e-01 7.581217e+00 8.805187e-01 (6 -> 7) < Excitation energies: 3 2.832286e-01 7.707104e+00 8.988751e-01 (5 -> 7) < Excitation energies: 4 2.893145e-01 7.872713e+00 8.724682e-01 (6 -> 8) > Excitation energies: 1 -5.205789e-02 -1.416579e+00 5.909640e-04 (6 -> 7) > Excitation energies: 2 -3.084860e-02 -8.394399e-01 2.511752e-02 (6 -> 7) > Excitation energies: 3 -2.185332e-02 -5.946639e-01 2.072867e-02 (6 -> 9) > Excitation energies: 4 2.471784e-02 6.726120e-01 9.787839e-01 (6 -> 7) < Total dipole moment: 0 5.363328e-03 -1.368236e-02 -1.808171e-02 2.330065e-02 1.363222e-02 -3.477709e-02 -4.595913e-02 5.922437e-02 < Total dipole moment: 1 1.039069e-02 -9.479178e-03 5.023151e-04 1.407386e-02 2.641050e-02 -2.409367e-02 1.276758e-03 3.577219e-02 < Total dipole moment: 2 3.024928e-02 -1.499897e-02 -1.553999e-02 3.716826e-02 7.688602e-02 -3.812359e-02 -3.949872e-02 9.447231e-02 < Total dipole moment: 3 -2.222880e-02 -1.214480e-02 -2.691637e-02 3.696088e-02 -5.649999e-02 -3.086902e-02 -6.841461e-02 9.394521e-02 < Total dipole moment: 4 1.989324e-02 -2.291597e-02 -4.248391e-02 5.220886e-02 5.056358e-02 -5.824659e-02 -1.079834e-01 1.327017e-01 > Total dipole moment: 0 6.876888e+00 -1.677238e-01 -2.447042e-02 6.878976e+00 1.747931e+01 -4.263116e-01 -6.219760e-02 1.748462e+01 > Total dipole moment: 1 6.876888e+00 -1.677238e-01 -2.447042e-02 6.878977e+00 1.747931e+01 -4.263116e-01 -6.219760e-02 1.748462e+01 > Total dipole moment: 2 6.877684e+00 -1.677387e-01 -2.447004e-02 6.879773e+00 1.748133e+01 -4.263493e-01 -6.219665e-02 1.748664e+01 > Total dipole moment: 3 6.877843e+00 -1.677443e-01 -2.447587e-02 6.879932e+00 1.748174e+01 -4.263635e-01 -6.221146e-02 1.748705e+01 > Total dipole moment: 4 8.028169e+00 -1.891641e-01 -2.367238e-02 8.030432e+00 2.040557e+01 -4.808073e-01 -6.016919e-02 2.041133e+01 < Electronic dipole moment: 0 5.467036e-03 -6.129655e-03 -1.291958e-02 1.530937e-02 1.389582e-02 -1.558003e-02 -3.283832e-02 3.891254e-02 < Electronic dipole moment: 1 1.049440e-02 -1.926474e-03 5.664441e-03 1.208013e-02 2.667410e-02 -4.896608e-03 1.439758e-02 3.070463e-02 < Electronic dipole moment: 2 3.035299e-02 -7.446266e-03 -1.037786e-02 3.293100e-02 7.714962e-02 -1.892652e-02 -2.637790e-02 8.370228e-02 < Electronic dipole moment: 3 -2.212509e-02 -4.592100e-03 -2.175425e-02 3.136645e-02 -5.623639e-02 -1.167196e-02 -5.529379e-02 7.972558e-02 < Electronic dipole moment: 4 1.999695e-02 -1.536326e-02 -3.732179e-02 4.504246e-02 5.082718e-02 -3.904953e-02 -9.486254e-02 1.144865e-01 > Electronic dipole moment: 0 6.885141e+00 -1.581691e-01 -1.821643e-02 6.886981e+00 1.750029e+01 -4.020257e-01 -4.630156e-02 1.750496e+01 > Electronic dipole moment: 1 6.885141e+00 -1.581691e-01 -1.821643e-02 6.886982e+00 1.750029e+01 -4.020258e-01 -4.630156e-02 1.750496e+01 > Electronic dipole moment: 2 6.885937e+00 -1.581839e-01 -1.821605e-02 6.887778e+00 1.750231e+01 -4.020635e-01 -4.630060e-02 1.750699e+01 > Electronic dipole moment: 3 6.886096e+00 -1.581895e-01 -1.822188e-02 6.887937e+00 1.750271e+01 -4.020777e-01 -4.631541e-02 1.750739e+01 > Electronic dipole moment: 4 8.036422e+00 -1.796093e-01 -1.741839e-02 8.038447e+00 2.042655e+01 -4.565215e-01 -4.427314e-02 2.043170e+01 < Transition dipole moment: 0 -> 1 -1.732813e-01 -2.813680e-01 -3.697177e-01 4.958685e-01 -4.404371e-01 -7.151662e-01 -9.397289e-01 1.260372e+00 < Transition dipole moment: 0 -> 2 1.203861e-02 8.355520e-02 1.256900e+00 1.259732e+00 3.059910e-02 2.123762e-01 3.194723e+00 3.201920e+00 < Transition dipole moment: 0 -> 3 1.512479e-01 1.281051e+00 -1.620163e-01 1.300083e+00 3.844339e-01 3.256107e+00 -4.118044e-01 3.304483e+00 < Transition dipole moment: 0 -> 4 -1.847873e-03 1.963093e-02 3.455918e-02 3.978851e-02 -4.696826e-03 4.989687e-02 8.784069e-02 1.011323e-01 > Transition dipole moment: 0 -> 1 -6.464191e-04 1.629830e-05 2.343893e-06 6.466288e-04 -1.643034e-03 4.142614e-05 5.957582e-06 1.643567e-03 > Transition dipole moment: 0 -> 2 -2.706589e-02 -1.348036e-04 -1.551505e-04 2.706667e-02 -6.879465e-02 -3.426366e-04 -3.943532e-04 6.879664e-02 > Transition dipole moment: 0 -> 3 -1.116918e-02 -1.045053e-03 -3.308700e-03 1.169573e-02 -2.838923e-02 -2.656259e-03 -8.409878e-03 2.972760e-02 > Transition dipole moment: 0 -> 4 -1.071823e+00 2.913142e-02 -1.751957e-04 1.072219e+00 -2.724303e+00 7.404469e-02 -4.453032e-04 2.725310e+00 < Beads kinetic 1.066309e-04 2.901598e-03 < Beads harmonic 1.651443e-04 4.493841e-03 > Beads kinetic 1.539384e-01 4.188910e+00 > Beads harmonic 7.016982e-05 1.909433e-03 < (inc. core rep.) -3.606223e+01 -9.813110e+02 < Total -3.606196e+01 -9.813036e+02 < Error 6.995009e-10 1.903454e-08 > (inc. core rep.) 1.093046e+01 2.974352e+02 > Total 1.108447e+01 3.016261e+02 > Error 1.237016e-01 3.366118e+00 MPI processes: 2 MKL_NUM_THREADS:4 OMP_NUM_THREADS:2 command: mpirun -np 2 ../src/molds c2h6_pm3pddg_davidsonCIS_singlet_rpmd.in > temp.dat command: diff c2h6_pm3pddg_davidsonCIS_singlet_rpmd.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < Energy of MO: 0 occ -1.295234e+00 -3.524540e+01 < Energy of MO: 1 occ -8.485505e-01 -2.309042e+01 < Energy of MO: 2 occ -5.676494e-01 -1.544665e+01 < Energy of MO: 3 occ -5.617235e-01 -1.528540e+01 < Energy of MO: 4 occ -4.992231e-01 -1.358466e+01 < Energy of MO: 5 occ -4.385534e-01 -1.193374e+01 < Energy of MO: 6 occ -4.311155e-01 -1.173134e+01 < Energy of MO: 7 unocc 1.404763e-01 3.822585e+00 < Energy of MO: 8 unocc 1.504912e-01 4.095106e+00 < Energy of MO: 9 unocc 1.605897e-01 4.369903e+00 < Energy of MO: 10 unocc 1.661613e-01 4.521514e+00 < Energy of MO: 11 unocc 1.793232e-01 4.879672e+00 < Energy of MO: 12 unocc 1.897419e-01 5.163181e+00 < Energy of MO: 13 unocc 1.966618e-01 5.351484e+00 > Energy of MO: 0 occ -3.520321e+00 -9.579358e+01 > Energy of MO: 1 occ -3.069958e+00 -8.353849e+01 > Energy of MO: 2 occ -2.770885e+00 -7.540023e+01 > Energy of MO: 3 occ -2.769276e+00 -7.535644e+01 > Energy of MO: 4 occ -2.674209e+00 -7.276951e+01 > Energy of MO: 5 occ -2.609027e+00 -7.099579e+01 > Energy of MO: 6 occ -2.550163e+00 -6.939403e+01 > Energy of MO: 7 unocc -2.486547e+00 -6.766292e+01 > Energy of MO: 8 unocc -2.451997e+00 -6.672277e+01 > Energy of MO: 9 unocc -2.450017e+00 -6.666889e+01 > Energy of MO: 10 unocc -2.397879e+00 -6.525012e+01 > Energy of MO: 11 unocc -2.048599e+00 -5.574566e+01 > Energy of MO: 12 unocc -1.979886e+00 -5.387587e+01 > Energy of MO: 13 unocc -1.958877e+00 -5.330417e+01 < Electronic energy(SCF): -1.229847e+01 -3.346609e+02 > Electronic energy(SCF): 3.817393e+00 1.038774e+02 < Core repulsion energy: 2.183452e+01 5.941522e+02 > Core repulsion energy: 2.184850e+01 5.945327e+02 < Total Dipole moment(SCF): -4.146491e-02 -3.786438e-02 -9.690314e-03 5.698204e-02 -1.053933e-01 -9.624168e-02 -2.463033e-02 1.448339e-01 > Total Dipole moment(SCF): 6.769482e+00 -1.778004e-01 -2.303844e-02 6.771856e+00 1.720631e+01 -4.519236e-01 -5.855789e-02 1.721234e+01 < Electronic Dipole moment(SCF): -1.100486e-02 -8.962111e-03 2.293329e-03 1.437657e-02 -2.797158e-02 -2.277942e-02 5.829062e-03 3.654161e-02 > Electronic Dipole moment(SCF): 6.807421e+00 -1.616314e-01 -1.283058e-02 6.809352e+00 1.730274e+01 -4.108261e-01 -3.261209e-02 1.730765e+01 < Core Dipole moment: -3.046005e-02 -2.890227e-02 -1.198364e-02 4.366650e-02 -7.742174e-02 -7.346226e-02 -3.045939e-02 1.109892e-01 > Core Dipole moment: -3.793922e-02 -1.616900e-02 -1.020786e-02 4.248555e-02 -9.643190e-02 -4.109751e-02 -2.594580e-02 1.079875e-01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.699684e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.688082e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.322787e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.632865e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.880780e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.909380e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.796538e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.335306e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -7.812730e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.549048e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 > > Davidson iter=11 > Dimension of the expansion vectors reaches to the dimension of the CIS-matrix. > Hence, we go to the Direct-CIS. > ====== DONE: Davidson-CIS ===== < Davidson for PM3/PDDG-CIS met convergence criterion(^^b > ====== START: Direct-CIS ===== < ====== DONE: Davidson-CIS ===== > ====== DONE: Direct-CIS ===== < Excitation energies: 1 2.784048e-01 7.575841e+00 -6.052166e-01 (6 -> 9) < Excitation energies: 2 2.786854e-01 7.583475e+00 7.961128e-01 (6 -> 7) < Excitation energies: 3 2.840534e-01 7.729549e+00 8.977023e-01 (5 -> 7) < Excitation energies: 4 2.894151e-01 7.875449e+00 8.658274e-01 (6 -> 8) > Excitation energies: 1 -5.254033e-02 -1.429707e+00 3.363756e-04 (6 -> 7) > Excitation energies: 2 -3.408792e-02 -9.275870e-01 3.419609e-02 (6 -> 7) > Excitation energies: 3 -1.954586e-02 -5.318742e-01 2.957284e-02 (6 -> 8) > Excitation energies: 4 2.620120e-02 7.129767e-01 9.777954e-01 (6 -> 7) < Total dipole moment: 0 -4.146491e-02 -3.786438e-02 -9.690314e-03 5.698204e-02 -1.053933e-01 -9.624168e-02 -2.463033e-02 1.448339e-01 < Total dipole moment: 1 -3.908257e-02 -2.771782e-02 1.056973e-02 4.906571e-02 -9.933799e-02 -7.045168e-02 2.686558e-02 1.247126e-01 < Total dipole moment: 2 -2.873296e-02 -3.035989e-02 -3.184884e-03 4.192194e-02 -7.303191e-02 -7.716717e-02 -8.095168e-03 1.065550e-01 < Total dipole moment: 3 -1.185313e-01 -4.325884e-02 -1.900989e-02 1.276024e-01 -3.012765e-01 -1.099530e-01 -4.831834e-02 3.243330e-01 < Total dipole moment: 4 3.884015e-02 -7.285256e-02 -2.985046e-02 8.779011e-02 9.872183e-02 -1.851728e-01 -7.587232e-02 2.231402e-01 > Total dipole moment: 0 6.769482e+00 -1.778004e-01 -2.303844e-02 6.771856e+00 1.720631e+01 -4.519236e-01 -5.855789e-02 1.721234e+01 > Total dipole moment: 1 6.769482e+00 -1.778004e-01 -2.303844e-02 6.771856e+00 1.720631e+01 -4.519236e-01 -5.855789e-02 1.721234e+01 > Total dipole moment: 2 6.770837e+00 -1.778195e-01 -2.303634e-02 6.773211e+00 1.720976e+01 -4.519721e-01 -5.855256e-02 1.721579e+01 > Total dipole moment: 3 6.770687e+00 -1.778329e-01 -2.304933e-02 6.773061e+00 1.720937e+01 -4.520063e-01 -5.858558e-02 1.721541e+01 > Total dipole moment: 4 7.876057e+00 -1.933804e-01 -2.131981e-02 7.878460e+00 2.001894e+01 -4.915240e-01 -5.418956e-02 2.002505e+01 < Electronic dipole moment: 0 -1.100486e-02 -8.962111e-03 2.293329e-03 1.437657e-02 -2.797158e-02 -2.277942e-02 5.829062e-03 3.654161e-02 < Electronic dipole moment: 1 -8.622515e-03 1.184451e-03 2.255337e-02 2.417448e-02 -2.191625e-02 3.010575e-03 5.732497e-02 6.144540e-02 < Electronic dipole moment: 2 1.727092e-03 -1.457622e-03 8.798759e-03 9.084364e-03 4.389832e-03 -3.704907e-03 2.236422e-02 2.309016e-02 < Electronic dipole moment: 3 -8.807123e-02 -1.435657e-02 -7.026251e-03 8.950990e-02 -2.238548e-01 -3.649076e-02 -1.785895e-02 2.275115e-01 < Electronic dipole moment: 4 6.930020e-02 -4.395029e-02 -1.786682e-02 8.398434e-02 1.761436e-01 -1.117105e-01 -4.541293e-02 2.134669e-01 > Electronic dipole moment: 0 6.807421e+00 -1.616314e-01 -1.283058e-02 6.809352e+00 1.730274e+01 -4.108261e-01 -3.261209e-02 1.730765e+01 > Electronic dipole moment: 1 6.807421e+00 -1.616314e-01 -1.283058e-02 6.809352e+00 1.730274e+01 -4.108261e-01 -3.261209e-02 1.730765e+01 > Electronic dipole moment: 2 6.808777e+00 -1.616505e-01 -1.282848e-02 6.810707e+00 1.730619e+01 -4.108746e-01 -3.260675e-02 1.731109e+01 > Electronic dipole moment: 3 6.808626e+00 -1.616639e-01 -1.284147e-02 6.810557e+00 1.730580e+01 -4.109088e-01 -3.263977e-02 1.731071e+01 > Electronic dipole moment: 4 7.913996e+00 -1.772114e-01 -1.111195e-02 7.915988e+00 2.011538e+01 -4.504265e-01 -2.824375e-02 2.012044e+01 < Transition dipole moment: 0 -> 1 1.592238e-01 3.050807e-01 6.733018e-01 7.561493e-01 4.047066e-01 7.754379e-01 1.711363e+00 1.921940e+00 < Transition dipole moment: 0 -> 2 1.968330e-02 7.334975e-02 1.098300e+00 1.100923e+00 5.002996e-02 1.864365e-01 2.791602e+00 2.798268e+00 < Transition dipole moment: 0 -> 3 1.730502e-01 1.275400e+00 -2.317130e-01 1.307778e+00 4.398498e-01 3.241745e+00 -5.889559e-01 3.324041e+00 < Transition dipole moment: 0 -> 4 9.387913e-03 3.209049e-02 1.259508e-01 1.303132e-01 2.386170e-02 8.156591e-02 3.201349e-01 3.312231e-01 > Transition dipole moment: 0 -> 1 -3.767511e-04 6.559590e-06 8.524214e-07 3.768092e-04 -9.576061e-04 1.667282e-05 2.166640e-06 9.577537e-04 > Transition dipole moment: 0 -> 2 -3.826010e-02 6.355105e-04 -8.205348e-05 3.826546e-02 -9.724749e-02 1.615307e-03 -2.085592e-04 9.726113e-02 > Transition dipole moment: 0 -> 3 -1.322634e-02 6.112111e-05 -4.174477e-03 1.386961e-02 -3.361800e-02 1.553544e-04 -1.061047e-02 3.525303e-02 > Transition dipole moment: 0 -> 4 -1.095592e+00 1.949611e-02 -2.277162e-03 1.095768e+00 -2.784718e+00 4.955418e-02 -5.787968e-03 2.785165e+00 < Energy of MO: 0 occ -1.297334e+00 -3.530254e+01 < Energy of MO: 1 occ -8.478291e-01 -2.307079e+01 < Energy of MO: 2 occ -5.670938e-01 -1.543153e+01 < Energy of MO: 3 occ -5.634436e-01 -1.533220e+01 < Energy of MO: 4 occ -5.009805e-01 -1.363248e+01 < Energy of MO: 5 occ -4.362453e-01 -1.187093e+01 < Energy of MO: 6 occ -4.318324e-01 -1.175085e+01 < Energy of MO: 7 unocc 1.407371e-01 3.829682e+00 < Energy of MO: 8 unocc 1.507078e-01 4.101001e+00 < Energy of MO: 9 unocc 1.615033e-01 4.394762e+00 < Energy of MO: 10 unocc 1.651288e-01 4.493418e+00 < Energy of MO: 11 unocc 1.794502e-01 4.883127e+00 < Energy of MO: 12 unocc 1.913588e-01 5.207179e+00 < Energy of MO: 13 unocc 1.954314e-01 5.318003e+00 > Energy of MO: 0 occ -3.516374e+00 -9.568618e+01 > Energy of MO: 1 occ -3.064923e+00 -8.340147e+01 > Energy of MO: 2 occ -2.767503e+00 -7.530820e+01 > Energy of MO: 3 occ -2.763729e+00 -7.520550e+01 > Energy of MO: 4 occ -2.669294e+00 -7.263576e+01 > Energy of MO: 5 occ -2.603603e+00 -7.084822e+01 > Energy of MO: 6 occ -2.546885e+00 -6.930481e+01 > Energy of MO: 7 unocc -2.482571e+00 -6.755473e+01 > Energy of MO: 8 unocc -2.448340e+00 -6.662327e+01 > Energy of MO: 9 unocc -2.445039e+00 -6.653344e+01 > Energy of MO: 10 unocc -2.392771e+00 -6.511112e+01 > Energy of MO: 11 unocc -2.040963e+00 -5.553788e+01 > Energy of MO: 12 unocc -1.971397e+00 -5.364488e+01 > Energy of MO: 13 unocc -1.956054e+00 -5.322737e+01 < Electronic energy(SCF): -1.229899e+01 -3.346752e+02 > Electronic energy(SCF): 3.768431e+00 1.025450e+02 < Core repulsion energy: 2.185813e+01 5.947949e+02 > Core repulsion energy: 2.185523e+01 5.947159e+02 < Total Dipole moment(SCF): -2.919233e-02 -3.833149e-02 -3.166028e-02 5.765300e-02 -7.419951e-02 -9.742894e-02 -8.047242e-02 1.465393e-01 > Total Dipole moment(SCF): 6.766195e+00 -1.320928e-01 -4.104997e-02 6.767609e+00 1.719796e+01 -3.357464e-01 -1.043386e-01 1.720155e+01 < Electronic Dipole moment(SCF): 3.333518e-02 -1.882096e-02 2.588580e-02 4.621187e-02 8.472959e-02 -4.783812e-02 6.579515e-02 1.174589e-01 > Electronic Dipole moment(SCF): 6.812814e+00 -1.234733e-01 -1.971660e-03 6.813933e+00 1.731645e+01 -3.138379e-01 -5.011462e-03 1.731929e+01 < Core Dipole moment: -6.252751e-02 -1.951053e-02 -5.754608e-02 8.718888e-02 -1.589291e-01 -4.959082e-02 -1.462676e-01 2.216121e-01 > Core Dipole moment: -4.661882e-02 -8.619443e-03 -3.907831e-02 6.143878e-02 -1.184932e-01 -2.190844e-02 -9.932718e-02 1.561618e-01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.707030e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.667600e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.070266e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.663586e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.915640e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.911777e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.975585e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.209450e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -7.980970e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.546687e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 > > Davidson iter=10 > > Davidson iter=11 > Dimension of the expansion vectors reaches to the dimension of the CIS-matrix. > Hence, we go to the Direct-CIS. > ====== DONE: Davidson-CIS ===== < Davidson for PM3/PDDG-CIS met convergence criterion(^^b > ====== START: Direct-CIS ===== < ====== DONE: Davidson-CIS ===== > ====== DONE: Direct-CIS ===== < Excitation energies: 1 2.777865e-01 7.559017e+00 -6.164769e-01 (6 -> 9) < Excitation energies: 2 2.792249e-01 7.598156e+00 8.903907e-01 (6 -> 7) < Excitation energies: 3 2.825126e-01 7.687622e+00 8.884748e-01 (5 -> 7) < Excitation energies: 4 2.906636e-01 7.909423e+00 8.425806e-01 (6 -> 8) > Excitation energies: 1 -5.252355e-02 -1.429250e+00 7.698387e-03 (6 -> 7) > Excitation energies: 2 -3.467460e-02 -9.435514e-01 1.977389e-02 (6 -> 7) > Excitation energies: 3 -1.921247e-02 -5.228022e-01 2.379499e-02 (6 -> 8) > Excitation energies: 4 2.561978e-02 6.971553e-01 9.784488e-01 (6 -> 7) < Total dipole moment: 0 -2.919233e-02 -3.833149e-02 -3.166028e-02 5.765300e-02 -7.419951e-02 -9.742894e-02 -8.047242e-02 1.465393e-01 < Total dipole moment: 1 -2.447982e-02 -2.309823e-02 1.577630e-02 3.717097e-02 -6.222150e-02 -5.870985e-02 4.009937e-02 9.447920e-02 < Total dipole moment: 2 -2.229723e-02 -3.715310e-02 -1.572089e-02 4.609409e-02 -5.667391e-02 -9.443378e-02 -3.995852e-02 1.171595e-01 < Total dipole moment: 3 -1.048478e-01 -4.942901e-02 -4.976822e-02 1.261474e-01 -2.664967e-01 -1.256360e-01 -1.264982e-01 3.206349e-01 < Total dipole moment: 4 9.040621e-02 -7.039291e-02 -9.218878e-02 1.470619e-01 2.297897e-01 -1.789210e-01 -2.343206e-01 3.737943e-01 > Total dipole moment: 0 6.766195e+00 -1.320928e-01 -4.104997e-02 6.767609e+00 1.719796e+01 -3.357464e-01 -1.043386e-01 1.720155e+01 > Total dipole moment: 1 6.766265e+00 -1.320932e-01 -4.104931e-02 6.767679e+00 1.719813e+01 -3.357475e-01 -1.043370e-01 1.720173e+01 > Total dipole moment: 2 6.766674e+00 -1.320960e-01 -4.104574e-02 6.768088e+00 1.719917e+01 -3.357546e-01 -1.043279e-01 1.720277e+01 > Total dipole moment: 3 6.766905e+00 -1.321081e-01 -4.105331e-02 6.768319e+00 1.719976e+01 -3.357855e-01 -1.043471e-01 1.720335e+01 > Total dipole moment: 4 7.894834e+00 -1.390138e-01 -3.044360e-02 7.896116e+00 2.006667e+01 -3.533380e-01 -7.737994e-02 2.006993e+01 < Electronic dipole moment: 0 3.333518e-02 -1.882096e-02 2.588580e-02 4.621187e-02 8.472959e-02 -4.783812e-02 6.579515e-02 1.174589e-01 < Electronic dipole moment: 1 3.804769e-02 -3.587700e-03 7.332238e-02 8.268416e-02 9.670761e-02 -9.119024e-03 1.863669e-01 2.101622e-01 < Electronic dipole moment: 2 4.023028e-02 -1.764257e-02 4.182519e-02 6.065544e-02 1.022552e-01 -4.484296e-02 1.063090e-01 1.541708e-01 < Electronic dipole moment: 3 -4.232034e-02 -2.991849e-02 7.777856e-03 5.240823e-02 -1.075676e-01 -7.604523e-02 1.976934e-02 1.332085e-01 < Electronic dipole moment: 4 1.529337e-01 -5.088238e-02 -3.464270e-02 1.648571e-01 3.887188e-01 -1.293301e-01 -8.805299e-02 4.190250e-01 > Electronic dipole moment: 0 6.812814e+00 -1.234733e-01 -1.971660e-03 6.813933e+00 1.731645e+01 -3.138379e-01 -5.011462e-03 1.731929e+01 > Electronic dipole moment: 1 6.812884e+00 -1.234737e-01 -1.971004e-03 6.814003e+00 1.731663e+01 -3.138390e-01 -5.009792e-03 1.731947e+01 > Electronic dipole moment: 2 6.813293e+00 -1.234765e-01 -1.967432e-03 6.814412e+00 1.731767e+01 -3.138461e-01 -5.000714e-03 1.732051e+01 > Electronic dipole moment: 3 6.813524e+00 -1.234887e-01 -1.975001e-03 6.814643e+00 1.731825e+01 -3.138770e-01 -5.019953e-03 1.732110e+01 > Electronic dipole moment: 4 7.941452e+00 -1.303944e-01 8.634707e-03 7.942528e+00 2.018516e+01 -3.314296e-01 2.194724e-02 2.018790e+01 < Transition dipole moment: 0 -> 1 -1.730946e-01 -2.568549e-01 -2.758185e-01 4.147433e-01 -4.399628e-01 -6.528601e-01 -7.010607e-01 1.054173e+00 < Transition dipole moment: 0 -> 2 9.233002e-04 -1.415446e-01 -1.268441e+00 1.276315e+00 2.346795e-03 -3.597705e-01 -3.224057e+00 3.244069e+00 < Transition dipole moment: 0 -> 3 8.253589e-02 1.278429e+00 -2.114541e-01 1.298425e+00 2.097854e-01 3.249444e+00 -5.374628e-01 3.300267e+00 < Transition dipole moment: 0 -> 4 1.122289e-03 -1.093359e-01 -1.462527e-01 1.826074e-01 2.852575e-03 -2.779042e-01 -3.717374e-01 4.641418e-01 > Transition dipole moment: 0 -> 1 -8.541600e-03 7.638423e-05 -7.366301e-05 8.542259e-03 -2.171059e-02 1.941494e-04 -1.872327e-04 2.171226e-02 > Transition dipole moment: 0 -> 2 -2.188458e-02 1.524671e-05 -7.264466e-04 2.189663e-02 -5.562505e-02 3.875328e-05 -1.846443e-03 5.565570e-02 > Transition dipole moment: 0 -> 3 -6.613418e-03 -5.485170e-04 -3.415099e-03 7.463315e-03 -1.680964e-02 -1.394191e-03 -8.680316e-03 1.896986e-02 > Transition dipole moment: 0 -> 4 -1.085762e+00 1.018631e-02 -1.191672e-02 1.085875e+00 -2.759732e+00 2.589102e-02 -3.028928e-02 2.760020e+00 < Energy of MO: 0 occ -1.296123e+00 -3.526958e+01 < Energy of MO: 1 occ -8.481351e-01 -2.307912e+01 < Energy of MO: 2 occ -5.675668e-01 -1.544440e+01 < Energy of MO: 3 occ -5.620088e-01 -1.529316e+01 < Energy of MO: 4 occ -5.007309e-01 -1.362569e+01 < Energy of MO: 5 occ -4.374538e-01 -1.190382e+01 < Energy of MO: 6 occ -4.308117e-01 -1.172308e+01 < Energy of MO: 7 unocc 1.406779e-01 3.828071e+00 < Energy of MO: 8 unocc 1.507372e-01 4.101802e+00 < Energy of MO: 9 unocc 1.605369e-01 4.368465e+00 < Energy of MO: 10 unocc 1.654864e-01 4.503151e+00 < Energy of MO: 11 unocc 1.799541e-01 4.896840e+00 < Energy of MO: 12 unocc 1.897700e-01 5.163945e+00 < Energy of MO: 13 unocc 1.964071e-01 5.344552e+00 > Energy of MO: 0 occ -3.514630e+00 -9.563871e+01 > Energy of MO: 1 occ -3.066599e+00 -8.344708e+01 > Energy of MO: 2 occ -2.765583e+00 -7.525594e+01 > Energy of MO: 3 occ -2.764478e+00 -7.522587e+01 > Energy of MO: 4 occ -2.670149e+00 -7.265902e+01 > Energy of MO: 5 occ -2.604736e+00 -7.087905e+01 > Energy of MO: 6 occ -2.545877e+00 -6.927740e+01 > Energy of MO: 7 unocc -2.482511e+00 -6.755311e+01 > Energy of MO: 8 unocc -2.446441e+00 -6.657159e+01 > Energy of MO: 9 unocc -2.446337e+00 -6.656874e+01 > Energy of MO: 10 unocc -2.393636e+00 -6.513467e+01 > Energy of MO: 11 unocc -2.044195e+00 -5.562582e+01 > Energy of MO: 12 unocc -1.975422e+00 -5.375439e+01 > Energy of MO: 13 unocc -1.955954e+00 -5.322465e+01 < Electronic energy(SCF): -1.229884e+01 -3.346710e+02 > Electronic energy(SCF): 3.779855e+00 1.028559e+02 < Core repulsion energy: 2.184416e+01 5.944145e+02 > Core repulsion energy: 2.183525e+01 5.941723e+02 < Total Dipole moment(SCF): 5.489089e-03 -1.377223e-02 -1.816963e-02 2.345080e-02 1.395188e-02 -3.500553e-02 -4.618261e-02 5.960600e-02 > Total Dipole moment(SCF): 6.822909e+00 -1.650119e-01 -2.397351e-02 6.824946e+00 1.734211e+01 -4.194185e-01 -6.093461e-02 1.734729e+01 < Electronic Dipole moment(SCF): 5.525566e-03 -6.147964e-03 -1.298803e-02 1.539540e-02 1.404459e-02 -1.562657e-02 -3.301229e-02 3.913121e-02 > Electronic Dipole moment(SCF): 6.826361e+00 -1.560322e-01 -1.770527e-02 6.828167e+00 1.735088e+01 -3.965944e-01 -4.500231e-02 1.735547e+01 < Core Dipole moment: -3.647665e-05 -7.624266e-03 -5.181602e-03 9.218447e-03 -9.271441e-05 -1.937896e-02 -1.317032e-02 2.343096e-02 > Core Dipole moment: -3.452343e-03 -8.979713e-03 -6.268245e-03 1.148237e-02 -8.774983e-03 -2.282416e-02 -1.593229e-02 2.918528e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.684651e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.689056e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.283178e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.726774e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.839961e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.868400e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.763985e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.254781e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -7.939445e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.549925e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 > > Davidson iter=11 > Dimension of the expansion vectors reaches to the dimension of the CIS-matrix. > Hence, we go to the Direct-CIS. > ====== DONE: Davidson-CIS ===== < Davidson for PM3/PDDG-CIS met convergence criterion(^^b > ====== START: Direct-CIS ===== < ====== DONE: Davidson-CIS ===== > ====== DONE: Direct-CIS ===== < Excitation energies: 1 2.779770e-01 7.564199e+00 6.419120e-01 (6 -> 9) < Excitation energies: 2 2.786179e-01 7.581641e+00 8.820037e-01 (6 -> 7) < Excitation energies: 3 2.832583e-01 7.707912e+00 8.987327e-01 (5 -> 7) < Excitation energies: 4 2.893216e-01 7.872906e+00 8.724954e-01 (6 -> 8) > Excitation energies: 1 -5.251883e-02 -1.429122e+00 6.008538e-04 (6 -> 7) > Excitation energies: 2 -3.273039e-02 -8.906462e-01 2.340930e-02 (6 -> 7) > Excitation energies: 3 -2.073079e-02 -5.641180e-01 1.492455e-02 (6 -> 8) > Excitation energies: 4 2.562642e-02 6.973360e-01 9.782117e-01 (6 -> 7) < Total dipole moment: 0 5.489089e-03 -1.377223e-02 -1.816963e-02 2.345080e-02 1.395188e-02 -3.500553e-02 -4.618261e-02 5.960600e-02 < Total dipole moment: 1 1.048142e-02 -9.546889e-03 4.996429e-04 1.418636e-02 2.664112e-02 -2.426578e-02 1.269966e-03 3.605815e-02 < Total dipole moment: 2 3.051494e-02 -1.511332e-02 -1.563678e-02 3.747109e-02 7.756125e-02 -3.841422e-02 -3.974475e-02 9.524203e-02 < Total dipole moment: 3 -2.207850e-02 -1.219180e-02 -2.703694e-02 3.697426e-02 -5.611796e-02 -3.098847e-02 -6.872105e-02 9.397922e-02 < Total dipole moment: 4 1.985625e-02 -2.307950e-02 -4.270187e-02 5.244410e-02 5.046956e-02 -5.866226e-02 -1.085374e-01 1.332996e-01 > Total dipole moment: 0 6.822909e+00 -1.650119e-01 -2.397351e-02 6.824946e+00 1.734211e+01 -4.194185e-01 -6.093461e-02 1.734729e+01 > Total dipole moment: 1 6.822909e+00 -1.650119e-01 -2.397351e-02 6.824946e+00 1.734211e+01 -4.194185e-01 -6.093461e-02 1.734729e+01 > Total dipole moment: 2 6.823587e+00 -1.650240e-01 -2.397304e-02 6.825624e+00 1.734383e+01 -4.194492e-01 -6.093339e-02 1.734901e+01 > Total dipole moment: 3 6.823553e+00 -1.650250e-01 -2.397646e-02 6.825590e+00 1.734374e+01 -4.194517e-01 -6.094209e-02 1.734892e+01 > Total dipole moment: 4 7.947564e+00 -1.849586e-01 -2.290962e-02 7.949749e+00 2.020070e+01 -4.701181e-01 -5.823045e-02 2.020625e+01 < Electronic dipole moment: 0 5.525566e-03 -6.147964e-03 -1.298803e-02 1.539540e-02 1.404459e-02 -1.562657e-02 -3.301229e-02 3.913121e-02 < Electronic dipole moment: 1 1.051790e-02 -1.922623e-03 5.681245e-03 1.210781e-02 2.673383e-02 -4.886822e-03 1.444029e-02 3.077500e-02 < Electronic dipole moment: 2 3.055141e-02 -7.489049e-03 -1.045518e-02 3.314793e-02 7.765396e-02 -1.903527e-02 -2.657442e-02 8.425366e-02 < Electronic dipole moment: 3 -2.204202e-02 -4.567533e-03 -2.185533e-02 3.137465e-02 -5.602525e-02 -1.160951e-02 -5.555073e-02 7.974643e-02 < Electronic dipole moment: 4 1.989272e-02 -1.545524e-02 -3.752027e-02 4.519243e-02 5.056227e-02 -3.928330e-02 -9.536703e-02 1.148677e-01 > Electronic dipole moment: 0 6.826361e+00 -1.560322e-01 -1.770527e-02 6.828167e+00 1.735088e+01 -3.965944e-01 -4.500231e-02 1.735547e+01 > Electronic dipole moment: 1 6.826361e+00 -1.560322e-01 -1.770527e-02 6.828167e+00 1.735088e+01 -3.965944e-01 -4.500231e-02 1.735547e+01 > Electronic dipole moment: 2 6.827039e+00 -1.560442e-01 -1.770479e-02 6.828845e+00 1.735261e+01 -3.966250e-01 -4.500110e-02 1.735720e+01 > Electronic dipole moment: 3 6.827005e+00 -1.560452e-01 -1.770821e-02 6.828811e+00 1.735252e+01 -3.966275e-01 -4.500980e-02 1.735711e+01 > Electronic dipole moment: 4 7.951016e+00 -1.759789e-01 -1.664137e-02 7.952981e+00 2.020947e+01 -4.472939e-01 -4.229815e-02 2.021447e+01 < Transition dipole moment: 0 -> 1 -1.723508e-01 -2.820369e-01 -3.623511e-01 4.904568e-01 -4.380721e-01 -7.168664e-01 -9.210047e-01 1.246617e+00 < Transition dipole moment: 0 -> 2 1.335578e-02 8.341189e-02 1.259226e+00 1.262056e+00 3.394702e-02 2.120119e-01 3.200634e+00 3.207828e+00 < Transition dipole moment: 0 -> 3 1.521686e-01 1.280612e+00 -1.607352e-01 1.299600e+00 3.867740e-01 3.254993e+00 -4.085481e-01 3.303254e+00 < Transition dipole moment: 0 -> 4 -1.850367e-03 1.975637e-02 3.444704e-02 3.975345e-02 -4.703164e-03 5.021571e-02 8.755566e-02 1.010432e-01 > Transition dipole moment: 0 -> 1 -6.666213e-04 1.666259e-05 2.316687e-06 6.668335e-04 -1.694383e-03 4.235209e-05 5.888432e-06 1.694922e-03 > Transition dipole moment: 0 -> 2 -2.557487e-02 -1.489076e-04 -1.758343e-04 2.557590e-02 -6.500484e-02 -3.784855e-04 -4.469264e-04 6.500748e-02 > Transition dipole moment: 0 -> 3 -1.181602e-02 -1.117850e-03 -2.556316e-03 1.214095e-02 -3.003333e-02 -2.841291e-03 -6.497508e-03 3.085922e-02 > Transition dipole moment: 0 -> 4 -1.086564e+00 2.942344e-02 -5.258468e-04 1.086963e+00 -2.761772e+00 7.478694e-02 -1.336569e-03 2.762784e+00 < Beads harmonic 1.660746e-04 4.519156e-03 > Beads harmonic 7.015976e-05 1.909160e-03 < (inc. core rep.) -3.606212e+01 -9.813081e+02 < Total -3.606196e+01 -9.813036e+02 > (inc. core rep.) 1.120810e+01 3.049903e+02 > Total 1.120817e+01 3.049922e+02 < Energy of MO: 0 occ -1.295233e+00 -3.524536e+01 < Energy of MO: 1 occ -8.485499e-01 -2.309040e+01 < Energy of MO: 2 occ -5.676484e-01 -1.544662e+01 < Energy of MO: 3 occ -5.617226e-01 -1.528537e+01 < Energy of MO: 4 occ -4.992251e-01 -1.358472e+01 < Energy of MO: 5 occ -4.385521e-01 -1.193371e+01 < Energy of MO: 6 occ -4.311143e-01 -1.173131e+01 < Energy of MO: 7 unocc 1.404760e-01 3.822576e+00 < Energy of MO: 8 unocc 1.504913e-01 4.095111e+00 < Energy of MO: 9 unocc 1.605888e-01 4.369879e+00 < Energy of MO: 10 unocc 1.661605e-01 4.521494e+00 < Energy of MO: 11 unocc 1.793238e-01 4.879688e+00 < Energy of MO: 12 unocc 1.897417e-01 5.163177e+00 < Energy of MO: 13 unocc 1.966610e-01 5.351460e+00 > Energy of MO: 0 occ -3.519705e+00 -9.577681e+01 > Energy of MO: 1 occ -3.069494e+00 -8.352585e+01 > Energy of MO: 2 occ -2.770463e+00 -7.538873e+01 > Energy of MO: 3 occ -2.768854e+00 -7.534497e+01 > Energy of MO: 4 occ -2.673778e+00 -7.275778e+01 > Energy of MO: 5 occ -2.608587e+00 -7.098384e+01 > Energy of MO: 6 occ -2.549755e+00 -6.938293e+01 > Energy of MO: 7 unocc -2.486165e+00 -6.765254e+01 > Energy of MO: 8 unocc -2.451575e+00 -6.671129e+01 > Energy of MO: 9 unocc -2.449596e+00 -6.665742e+01 > Energy of MO: 10 unocc -2.397422e+00 -6.523770e+01 > Energy of MO: 11 unocc -2.048111e+00 -5.573237e+01 > Energy of MO: 12 unocc -1.979404e+00 -5.386276e+01 > Energy of MO: 13 unocc -1.958384e+00 -5.329076e+01 < Electronic energy(SCF): -1.229847e+01 -3.346610e+02 > Electronic energy(SCF): 3.813655e+00 1.037757e+02 < Core repulsion energy: 2.183449e+01 5.941516e+02 > Core repulsion energy: 2.184549e+01 5.944507e+02 < Total Dipole moment(SCF): -4.145596e-02 -3.785323e-02 -9.692350e-03 5.696846e-02 -1.053706e-01 -9.621333e-02 -2.463550e-02 1.447994e-01 > Total Dipole moment(SCF): 6.771660e+00 -1.778842e-01 -2.305962e-02 6.774035e+00 1.721185e+01 -4.521367e-01 -5.861171e-02 1.721788e+01 < Electronic Dipole moment(SCF): -1.099656e-02 -8.958007e-03 2.297317e-03 1.436830e-02 -2.795048e-02 -2.276899e-02 5.839199e-03 3.652057e-02 > Electronic Dipole moment(SCF): 6.809794e+00 -1.616969e-01 -1.285545e-02 6.811725e+00 1.730877e+01 -4.109926e-01 -3.267530e-02 1.731368e+01 < Core Dipole moment: -3.045939e-02 -2.889522e-02 -1.198967e-02 4.366304e-02 -7.742007e-02 -7.344434e-02 -3.047470e-02 1.109804e-01 > Core Dipole moment: -3.813427e-02 -1.618736e-02 -1.020417e-02 4.266589e-02 -9.692766e-02 -4.114418e-02 -2.593641e-02 1.084459e-01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.699669e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.688065e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.322765e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.632771e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.880743e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.909334e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.796469e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.335261e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -7.823894e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.549417e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 > > Davidson iter=11 > Dimension of the expansion vectors reaches to the dimension of the CIS-matrix. > Hence, we go to the Direct-CIS. > ====== DONE: Davidson-CIS ===== < Davidson for PM3/PDDG-CIS met convergence criterion(^^b > ====== START: Direct-CIS ===== < ====== DONE: Davidson-CIS ===== > ====== DONE: Direct-CIS ===== < Excitation energies: 1 2.784036e-01 7.575809e+00 -6.049866e-01 (6 -> 9) < Excitation energies: 2 2.786847e-01 7.583458e+00 7.956469e-01 (6 -> 7) < Excitation energies: 3 2.840524e-01 7.729521e+00 8.977067e-01 (5 -> 7) < Excitation energies: 4 2.894145e-01 7.875432e+00 8.658260e-01 (6 -> 8) > Excitation energies: 1 -5.252158e-02 -1.429196e+00 3.383196e-04 (6 -> 7) > Excitation energies: 2 -3.401550e-02 -9.256162e-01 3.427735e-02 (6 -> 7) > Excitation energies: 3 -1.959190e-02 -5.331269e-01 2.979985e-02 (6 -> 8) > Excitation energies: 4 2.616451e-02 7.119783e-01 9.778168e-01 (6 -> 7) < Total dipole moment: 0 -4.145596e-02 -3.785323e-02 -9.692350e-03 5.696846e-02 -1.053706e-01 -9.621333e-02 -2.463550e-02 1.447994e-01 < Total dipole moment: 1 -3.906443e-02 -2.772517e-02 1.056793e-02 4.905503e-02 -9.929190e-02 -7.047037e-02 2.686100e-02 1.246855e-01 < Total dipole moment: 2 -2.872488e-02 -3.032607e-02 -3.181036e-03 4.189163e-02 -7.301138e-02 -7.708120e-02 -8.085389e-03 1.064779e-01 < Total dipole moment: 3 -1.185132e-01 -4.324677e-02 -1.901500e-02 1.275823e-01 -3.012306e-01 -1.099224e-01 -4.833132e-02 3.242819e-01 < Total dipole moment: 4 3.884296e-02 -7.283846e-02 -2.986063e-02 8.778311e-02 9.872898e-02 -1.851369e-01 -7.589816e-02 2.231225e-01 > Total dipole moment: 0 6.771660e+00 -1.778842e-01 -2.305962e-02 6.774035e+00 1.721185e+01 -4.521367e-01 -5.861171e-02 1.721788e+01 > Total dipole moment: 1 6.771660e+00 -1.778842e-01 -2.305962e-02 6.774035e+00 1.721185e+01 -4.521367e-01 -5.861171e-02 1.721788e+01 > Total dipole moment: 2 6.773023e+00 -1.779035e-01 -2.305752e-02 6.775398e+00 1.721531e+01 -4.521856e-01 -5.860638e-02 1.722135e+01 > Total dipole moment: 3 6.772880e+00 -1.779172e-01 -2.307069e-02 6.775256e+00 1.721495e+01 -4.522206e-01 -5.863987e-02 1.722099e+01 > Total dipole moment: 4 7.879320e+00 -1.935074e-01 -2.134842e-02 7.881725e+00 2.002724e+01 -4.918467e-01 -5.426228e-02 2.003335e+01 < Electronic dipole moment: 0 -1.099656e-02 -8.958007e-03 2.297317e-03 1.436830e-02 -2.795048e-02 -2.276899e-02 5.839199e-03 3.652057e-02 < Electronic dipole moment: 1 -8.605039e-03 1.170051e-03 2.255760e-02 2.417149e-02 -2.187183e-02 2.973974e-03 5.733570e-02 6.143781e-02 < Electronic dipole moment: 2 1.734512e-03 -1.430848e-03 8.808631e-03 9.091085e-03 4.408690e-03 -3.636853e-03 2.238931e-02 2.310724e-02 < Electronic dipole moment: 3 -8.805383e-02 -1.435155e-02 -7.025333e-03 8.949190e-02 -2.238106e-01 -3.647801e-02 -1.785662e-02 2.274658e-01 < Electronic dipole moment: 4 6.930236e-02 -4.394324e-02 -1.787096e-02 8.398331e-02 1.761491e-01 -1.116926e-01 -4.542346e-02 2.134643e-01 > Electronic dipole moment: 0 6.809794e+00 -1.616969e-01 -1.285545e-02 6.811725e+00 1.730877e+01 -4.109926e-01 -3.267530e-02 1.731368e+01 > Electronic dipole moment: 1 6.809794e+00 -1.616969e-01 -1.285545e-02 6.811726e+00 1.730877e+01 -4.109926e-01 -3.267530e-02 1.731368e+01 > Electronic dipole moment: 2 6.811157e+00 -1.617161e-01 -1.285335e-02 6.813089e+00 1.731224e+01 -4.110414e-01 -3.266997e-02 1.731715e+01 > Electronic dipole moment: 3 6.811014e+00 -1.617299e-01 -1.286653e-02 6.812946e+00 1.731187e+01 -4.110764e-01 -3.270346e-02 1.731679e+01 > Electronic dipole moment: 4 7.917454e+00 -1.773200e-01 -1.114425e-02 7.919447e+00 2.012417e+01 -4.507025e-01 -2.832587e-02 2.012923e+01 < Transition dipole moment: 0 -> 1 1.592804e-01 3.051511e-01 6.744291e-01 7.571935e-01 4.048506e-01 7.756168e-01 1.714228e+00 1.924594e+00 < Transition dipole moment: 0 -> 2 1.949267e-02 7.313010e-02 1.097596e+00 1.100202e+00 4.954544e-02 1.858782e-01 2.789811e+00 2.796436e+00 < Transition dipole moment: 0 -> 3 1.730053e-01 1.275410e+00 -2.317809e-01 1.307794e+00 4.397357e-01 3.241770e+00 -5.891284e-01 3.324081e+00 < Transition dipole moment: 0 -> 4 9.384489e-03 3.209791e-02 1.259394e-01 1.303038e-01 2.385300e-02 8.158477e-02 3.201060e-01 3.311992e-01 > Transition dipole moment: 0 -> 1 -3.787308e-04 6.597048e-06 8.593243e-07 3.787892e-04 -9.626379e-04 1.676803e-05 2.184185e-06 9.627864e-04 > Transition dipole moment: 0 -> 2 -3.833087e-02 6.369086e-04 -8.201556e-05 3.833625e-02 -9.742738e-02 1.618861e-03 -2.084628e-04 9.744105e-02 > Transition dipole moment: 0 -> 3 -1.318632e-02 6.077455e-05 -4.200331e-03 1.383928e-02 -3.351630e-02 1.544735e-04 -1.067618e-02 3.517594e-02 > Transition dipole moment: 0 -> 4 -1.095044e+00 1.949477e-02 -2.261202e-03 1.095220e+00 -2.783325e+00 4.955076e-02 -5.747404e-03 2.783772e+00 < Energy of MO: 0 occ -1.297333e+00 -3.530250e+01 < Energy of MO: 1 occ -8.478286e-01 -2.307077e+01 < Energy of MO: 2 occ -5.670927e-01 -1.543150e+01 < Energy of MO: 3 occ -5.634427e-01 -1.533218e+01 < Energy of MO: 4 occ -5.009822e-01 -1.363253e+01 < Energy of MO: 5 occ -4.362440e-01 -1.187090e+01 < Energy of MO: 6 occ -4.318313e-01 -1.175082e+01 < Energy of MO: 7 unocc 1.407368e-01 3.829674e+00 < Energy of MO: 8 unocc 1.507079e-01 4.101003e+00 < Energy of MO: 9 unocc 1.615024e-01 4.394739e+00 < Energy of MO: 10 unocc 1.651277e-01 4.493389e+00 < Energy of MO: 11 unocc 1.794511e-01 4.883151e+00 < Energy of MO: 12 unocc 1.913585e-01 5.207171e+00 < Energy of MO: 13 unocc 1.954307e-01 5.317983e+00 > Energy of MO: 0 occ -3.515763e+00 -9.566956e+01 > Energy of MO: 1 occ -3.064464e+00 -8.338898e+01 > Energy of MO: 2 occ -2.767085e+00 -7.529681e+01 > Energy of MO: 3 occ -2.763311e+00 -7.519413e+01 > Energy of MO: 4 occ -2.668868e+00 -7.262417e+01 > Energy of MO: 5 occ -2.603170e+00 -7.083642e+01 > Energy of MO: 6 occ -2.546481e+00 -6.929382e+01 > Energy of MO: 7 unocc -2.482193e+00 -6.754445e+01 > Energy of MO: 8 unocc -2.447922e+00 -6.661189e+01 > Energy of MO: 9 unocc -2.444622e+00 -6.652208e+01 > Energy of MO: 10 unocc -2.392320e+00 -6.509887e+01 > Energy of MO: 11 unocc -2.040481e+00 -5.552477e+01 > Energy of MO: 12 unocc -1.970921e+00 -5.363193e+01 > Energy of MO: 13 unocc -1.955571e+00 -5.321421e+01 < Electronic energy(SCF): -1.229899e+01 -3.346752e+02 > Electronic energy(SCF): 3.764739e+00 1.024446e+02 < Core repulsion energy: 2.185811e+01 5.947942e+02 > Core repulsion energy: 2.185223e+01 5.946341e+02 < Total Dipole moment(SCF): -2.918059e-02 -3.832191e-02 -3.165191e-02 5.763609e-02 -7.416968e-02 -9.740460e-02 -8.045115e-02 1.464964e-01 > Total Dipole moment(SCF): 6.768342e+00 -1.321544e-01 -4.102294e-02 6.769756e+00 1.720341e+01 -3.359031e-01 -1.042699e-01 1.720701e+01 < Electronic Dipole moment(SCF): 3.334086e-02 -1.881673e-02 2.589089e-02 4.621710e-02 8.474402e-02 -4.782736e-02 6.580808e-02 1.174722e-01 > Electronic Dipole moment(SCF): 6.815154e+00 -1.235195e-01 -1.943283e-03 6.816274e+00 1.732240e+01 -3.139552e-01 -4.939333e-03 1.732524e+01 < Core Dipole moment: -6.252145e-02 -1.950519e-02 -5.754280e-02 8.718117e-02 -1.589137e-01 -4.957725e-02 -1.462592e-01 2.215925e-01 > Core Dipole moment: -4.681263e-02 -8.634961e-03 -3.907966e-02 6.158899e-02 -1.189859e-01 -2.194789e-02 -9.933060e-02 1.565436e-01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.707015e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.667588e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.070240e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.663523e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.915609e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.911729e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.975537e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.209396e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -7.991996e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.547056e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 > > Davidson iter=10 > > Davidson iter=11 > Dimension of the expansion vectors reaches to the dimension of the CIS-matrix. > Hence, we go to the Direct-CIS. > ====== DONE: Davidson-CIS ===== < Davidson for PM3/PDDG-CIS met convergence criterion(^^b > ====== START: Direct-CIS ===== < ====== DONE: Davidson-CIS ===== > ====== DONE: Direct-CIS ===== < Excitation energies: 1 2.777858e-01 7.558996e+00 -6.164759e-01 (6 -> 9) < Excitation energies: 2 2.792241e-01 7.598134e+00 8.903656e-01 (6 -> 7) < Excitation energies: 3 2.825116e-01 7.687593e+00 8.884821e-01 (5 -> 7) < Excitation energies: 4 2.906630e-01 7.909406e+00 8.425856e-01 (6 -> 8) > Excitation energies: 1 -5.250506e-02 -1.428747e+00 7.701431e-03 (6 -> 7) > Excitation energies: 2 -3.459985e-02 -9.415173e-01 1.985201e-02 (6 -> 7) > Excitation energies: 3 -1.925824e-02 -5.240477e-01 2.402118e-02 (6 -> 8) > Excitation energies: 4 2.558323e-02 6.961606e-01 9.784715e-01 (6 -> 7) < Total dipole moment: 0 -2.918059e-02 -3.832191e-02 -3.165191e-02 5.763609e-02 -7.416968e-02 -9.740460e-02 -8.045115e-02 1.464964e-01 < Total dipole moment: 1 -2.446785e-02 -2.308841e-02 1.578414e-02 3.716032e-02 -6.219108e-02 -5.868489e-02 4.011930e-02 9.445213e-02 < Total dipole moment: 2 -2.227446e-02 -3.714011e-02 -1.571437e-02 4.607038e-02 -5.661604e-02 -9.440075e-02 -3.994195e-02 1.170993e-01 < Total dipole moment: 3 -1.048292e-01 -4.941835e-02 -4.975760e-02 1.261235e-01 -2.664492e-01 -1.256089e-01 -1.264712e-01 3.205741e-01 < Total dipole moment: 4 9.040691e-02 -7.038224e-02 -9.217562e-02 1.470490e-01 2.297915e-01 -1.788938e-01 -2.342871e-01 3.737614e-01 > Total dipole moment: 0 6.768342e+00 -1.321544e-01 -4.102294e-02 6.769756e+00 1.720341e+01 -3.359031e-01 -1.042699e-01 1.720701e+01 > Total dipole moment: 1 6.768412e+00 -1.321549e-01 -4.102228e-02 6.769826e+00 1.720359e+01 -3.359042e-01 -1.042683e-01 1.720718e+01 > Total dipole moment: 2 6.768825e+00 -1.321577e-01 -4.101867e-02 6.770239e+00 1.720464e+01 -3.359114e-01 -1.042591e-01 1.720823e+01 > Total dipole moment: 3 6.769064e+00 -1.321701e-01 -4.102634e-02 6.770479e+00 1.720525e+01 -3.359430e-01 -1.042786e-01 1.720884e+01 > Total dipole moment: 4 7.898016e+00 -1.391079e-01 -3.040067e-02 7.899300e+00 2.007476e+01 -3.535770e-01 -7.727080e-02 2.007802e+01 < Electronic dipole moment: 0 3.334086e-02 -1.881673e-02 2.589089e-02 4.621710e-02 8.474402e-02 -4.782736e-02 6.580808e-02 1.174722e-01 < Electronic dipole moment: 1 3.805360e-02 -3.583221e-03 7.332694e-02 8.269073e-02 9.672261e-02 -9.107640e-03 1.863785e-01 2.101789e-01 < Electronic dipole moment: 2 4.024699e-02 -1.763492e-02 4.182843e-02 6.066653e-02 1.022977e-01 -4.482351e-02 1.063173e-01 1.541990e-01 < Electronic dipole moment: 3 -4.230771e-02 -2.991317e-02 7.785199e-03 5.239608e-02 -1.075355e-01 -7.603170e-02 1.978801e-02 1.331776e-01 < Electronic dipole moment: 4 1.529284e-01 -5.087706e-02 -3.463282e-02 1.648484e-01 3.887052e-01 -1.293166e-01 -8.802787e-02 4.190029e-01 > Electronic dipole moment: 0 6.815154e+00 -1.235195e-01 -1.943283e-03 6.816274e+00 1.732240e+01 -3.139552e-01 -4.939333e-03 1.732524e+01 > Electronic dipole moment: 1 6.815224e+00 -1.235199e-01 -1.942624e-03 6.816344e+00 1.732258e+01 -3.139563e-01 -4.937660e-03 1.732542e+01 > Electronic dipole moment: 2 6.815637e+00 -1.235227e-01 -1.939014e-03 6.816757e+00 1.732363e+01 -3.139635e-01 -4.928482e-03 1.732647e+01 > Electronic dipole moment: 3 6.815877e+00 -1.235351e-01 -1.946683e-03 6.816997e+00 1.732423e+01 -3.139951e-01 -4.947976e-03 1.732708e+01 > Electronic dipole moment: 4 7.944829e+00 -1.304729e-01 8.678992e-03 7.945905e+00 2.019374e+01 -3.316291e-01 2.205980e-02 2.019648e+01 < Transition dipole moment: 0 -> 1 -1.731313e-01 -2.568473e-01 -2.759653e-01 4.148515e-01 -4.400559e-01 -6.528408e-01 -7.014339e-01 1.054448e+00 < Transition dipole moment: 0 -> 2 9.507768e-04 -1.415992e-01 -1.268401e+00 1.276281e+00 2.416634e-03 -3.599093e-01 -3.223955e+00 3.243983e+00 < Transition dipole moment: 0 -> 3 8.251437e-02 1.278434e+00 -2.115248e-01 1.298440e+00 2.097306e-01 3.249456e+00 -5.376426e-01 3.300305e+00 < Transition dipole moment: 0 -> 4 1.118843e-03 -1.093312e-01 -1.462370e-01 1.825920e-01 2.843815e-03 -2.778922e-01 -3.716975e-01 4.641026e-01 > Transition dipole moment: 0 -> 1 -8.540330e-03 7.646370e-05 -7.362924e-05 8.540990e-03 -2.170736e-02 1.943514e-04 -1.871469e-04 2.170904e-02 > Transition dipole moment: 0 -> 2 -2.195923e-02 1.616149e-05 -7.266068e-04 2.197125e-02 -5.581481e-02 4.107843e-05 -1.846851e-03 5.584537e-02 > Transition dipole moment: 0 -> 3 -6.622376e-03 -5.521940e-04 -3.442063e-03 7.483888e-03 -1.683240e-02 -1.403537e-03 -8.748854e-03 1.902215e-02 > Transition dipole moment: 0 -> 4 -1.085196e+00 1.018974e-02 -1.190960e-02 1.085309e+00 -2.758294e+00 2.589974e-02 -3.027120e-02 2.758581e+00 < Energy of MO: 0 occ -1.296121e+00 -3.526954e+01 < Energy of MO: 1 occ -8.481346e-01 -2.307910e+01 < Energy of MO: 2 occ -5.675656e-01 -1.544437e+01 < Energy of MO: 3 occ -5.620083e-01 -1.529315e+01 < Energy of MO: 4 occ -5.007327e-01 -1.362574e+01 < Energy of MO: 5 occ -4.374523e-01 -1.190378e+01 < Energy of MO: 6 occ -4.308109e-01 -1.172306e+01 < Energy of MO: 7 unocc 1.406776e-01 3.828062e+00 < Energy of MO: 8 unocc 1.507374e-01 4.101806e+00 < Energy of MO: 9 unocc 1.605364e-01 4.368452e+00 < Energy of MO: 10 unocc 1.654854e-01 4.503124e+00 < Energy of MO: 11 unocc 1.799546e-01 4.896853e+00 < Energy of MO: 12 unocc 1.897702e-01 5.163951e+00 < Energy of MO: 13 unocc 1.964060e-01 5.344523e+00 > Energy of MO: 0 occ -3.514015e+00 -9.562199e+01 > Energy of MO: 1 occ -3.066135e+00 -8.343444e+01 > Energy of MO: 2 occ -2.765160e+00 -7.524444e+01 > Energy of MO: 3 occ -2.764056e+00 -7.521438e+01 > Energy of MO: 4 occ -2.669717e+00 -7.264728e+01 > Energy of MO: 5 occ -2.604297e+00 -7.086709e+01 > Energy of MO: 6 occ -2.545470e+00 -6.926631e+01 > Energy of MO: 7 unocc -2.482129e+00 -6.754269e+01 > Energy of MO: 8 unocc -2.446020e+00 -6.656012e+01 > Energy of MO: 9 unocc -2.445914e+00 -6.655725e+01 > Energy of MO: 10 unocc -2.393179e+00 -6.512224e+01 > Energy of MO: 11 unocc -2.043707e+00 -5.561255e+01 > Energy of MO: 12 unocc -1.974941e+00 -5.374130e+01 > Energy of MO: 13 unocc -1.955461e+00 -5.321122e+01 < Electronic energy(SCF): -1.229884e+01 -3.346711e+02 > Electronic energy(SCF): 3.776118e+00 1.027542e+02 < Core repulsion energy: 2.184413e+01 5.944139e+02 > Core repulsion energy: 2.183226e+01 5.940908e+02 < Total Dipole moment(SCF): 5.484051e-03 -1.376863e-02 -1.816611e-02 2.344478e-02 1.393907e-02 -3.499637e-02 -4.617366e-02 5.959069e-02 > Total Dipole moment(SCF): 6.825071e+00 -1.651204e-01 -2.399506e-02 6.827111e+00 1.734760e+01 -4.196943e-01 -6.098938e-02 1.735279e+01 < Electronic Dipole moment(SCF): 5.523218e-03 -6.147233e-03 -1.298529e-02 1.539195e-02 1.403862e-02 -1.562471e-02 -3.300533e-02 3.912245e-02 > Electronic Dipole moment(SCF): 6.828716e+00 -1.561177e-01 -1.772740e-02 6.830523e+00 1.735687e+01 -3.968117e-01 -4.505857e-02 1.736146e+01 < Core Dipole moment: -3.916705e-05 -7.621397e-03 -5.180820e-03 9.215646e-03 -9.955272e-05 -1.937166e-02 -1.316833e-02 2.342384e-02 > Core Dipole moment: -3.644066e-03 -9.002705e-03 -6.267662e-03 1.155904e-02 -9.262294e-03 -2.288260e-02 -1.593081e-02 2.938016e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.684640e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.689042e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.283136e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.726716e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.839928e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.868362e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.763938e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.254732e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -7.950591e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.550287e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 > > Davidson iter=11 > Dimension of the expansion vectors reaches to the dimension of the CIS-matrix. > Hence, we go to the Direct-CIS. > ====== DONE: Davidson-CIS ===== < Davidson for PM3/PDDG-CIS met convergence criterion(^^b > ====== START: Direct-CIS ===== < ====== DONE: Davidson-CIS ===== > ====== DONE: Direct-CIS ===== < Excitation energies: 1 2.779762e-01 7.564178e+00 6.418890e-01 (6 -> 9) < Excitation energies: 2 2.786173e-01 7.581624e+00 8.819449e-01 (6 -> 7) < Excitation energies: 3 2.832571e-01 7.707880e+00 8.987384e-01 (5 -> 7) < Excitation energies: 4 2.893214e-01 7.872898e+00 8.724943e-01 (6 -> 8) > Excitation energies: 1 -5.250021e-02 -1.428615e+00 6.003717e-04 (6 -> 7) > Excitation energies: 2 -3.265690e-02 -8.886465e-01 2.347456e-02 (6 -> 7) > Excitation energies: 3 -2.077589e-02 -5.653452e-01 1.498655e-02 (6 -> 8) > Excitation energies: 4 2.559017e-02 6.963494e-01 9.782351e-01 (6 -> 7) < Total dipole moment: 0 5.484051e-03 -1.376863e-02 -1.816611e-02 2.344478e-02 1.393907e-02 -3.499637e-02 -4.617366e-02 5.959069e-02 < Total dipole moment: 1 1.047777e-02 -9.544173e-03 4.997571e-04 1.418184e-02 2.663183e-02 -2.425887e-02 1.270256e-03 3.604665e-02 < Total dipole moment: 2 3.050432e-02 -1.510874e-02 -1.563291e-02 3.745898e-02 7.753426e-02 -3.840259e-02 -3.973490e-02 9.521126e-02 < Total dipole moment: 3 -2.208451e-02 -1.218992e-02 -2.703211e-02 3.697370e-02 -5.613323e-02 -3.098370e-02 -6.870878e-02 9.397780e-02 < Total dipole moment: 4 1.985772e-02 -2.307295e-02 -4.269314e-02 5.243467e-02 5.047330e-02 -5.864561e-02 -1.085152e-01 1.332757e-01 > Total dipole moment: 0 6.825071e+00 -1.651204e-01 -2.399506e-02 6.827111e+00 1.734760e+01 -4.196943e-01 -6.098938e-02 1.735279e+01 > Total dipole moment: 1 6.825072e+00 -1.651204e-01 -2.399506e-02 6.827111e+00 1.734761e+01 -4.196943e-01 -6.098938e-02 1.735279e+01 > Total dipole moment: 2 6.825754e+00 -1.651325e-01 -2.399459e-02 6.827793e+00 1.734934e+01 -4.197252e-01 -6.098817e-02 1.735452e+01 > Total dipole moment: 3 6.825726e+00 -1.651337e-01 -2.399810e-02 6.827766e+00 1.734927e+01 -4.197281e-01 -6.099709e-02 1.735445e+01 > Total dipole moment: 4 7.950800e+00 -1.851275e-01 -2.294211e-02 7.952988e+00 2.020892e+01 -4.705472e-01 -5.831305e-02 2.021448e+01 < Electronic dipole moment: 0 5.523218e-03 -6.147233e-03 -1.298529e-02 1.539195e-02 1.403862e-02 -1.562471e-02 -3.300533e-02 3.912245e-02 < Electronic dipole moment: 1 1.051693e-02 -1.922776e-03 5.680577e-03 1.210669e-02 2.673138e-02 -4.887210e-03 1.443859e-02 3.077214e-02 < Electronic dipole moment: 2 3.054349e-02 -7.487342e-03 -1.045209e-02 3.313927e-02 7.763381e-02 -1.903093e-02 -2.656657e-02 8.423163e-02 < Electronic dipole moment: 3 -2.204534e-02 -4.568526e-03 -2.185129e-02 3.137431e-02 -5.603368e-02 -1.161204e-02 -5.554045e-02 7.974556e-02 < Electronic dipole moment: 4 1.989689e-02 -1.545156e-02 -3.751232e-02 4.518640e-02 5.057286e-02 -3.927395e-02 -9.534683e-02 1.148524e-01 > Electronic dipole moment: 0 6.828716e+00 -1.561177e-01 -1.772740e-02 6.830523e+00 1.735687e+01 -3.968117e-01 -4.505857e-02 1.736146e+01 > Electronic dipole moment: 1 6.828716e+00 -1.561177e-01 -1.772740e-02 6.830523e+00 1.735687e+01 -3.968117e-01 -4.505857e-02 1.736146e+01 > Electronic dipole moment: 2 6.829398e+00 -1.561298e-01 -1.772693e-02 6.831205e+00 1.735860e+01 -3.968426e-01 -4.505736e-02 1.736320e+01 > Electronic dipole moment: 3 6.829371e+00 -1.561310e-01 -1.773043e-02 6.831178e+00 1.735853e+01 -3.968455e-01 -4.506628e-02 1.736313e+01 > Electronic dipole moment: 4 7.954444e+00 -1.761248e-01 -1.667445e-02 7.956411e+00 2.021818e+01 -4.476646e-01 -4.238224e-02 2.022318e+01 < Transition dipole moment: 0 -> 1 -1.723882e-01 -2.820099e-01 -3.626460e-01 4.906724e-01 -4.381672e-01 -7.167979e-01 -9.217543e-01 1.247165e+00 < Transition dipole moment: 0 -> 2 1.330325e-02 8.341701e-02 1.259134e+00 1.261964e+00 3.381351e-02 2.120249e-01 3.200400e+00 3.207594e+00 < Transition dipole moment: 0 -> 3 1.521316e-01 1.280630e+00 -1.607860e-01 1.299619e+00 3.866801e-01 3.255038e+00 -4.086774e-01 3.303303e+00 < Transition dipole moment: 0 -> 4 -1.850264e-03 1.975135e-02 3.445152e-02 3.975483e-02 -4.702904e-03 5.020293e-02 8.756705e-02 1.010467e-01 > Transition dipole moment: 0 -> 1 -6.657263e-04 1.664622e-05 2.317995e-06 6.659385e-04 -1.692108e-03 4.231047e-05 5.891756e-06 1.692647e-03 > Transition dipole moment: 0 -> 2 -2.563269e-02 -1.485021e-04 -1.749088e-04 2.563372e-02 -6.515181e-02 -3.774547e-04 -4.445740e-04 6.515442e-02 > Transition dipole moment: 0 -> 3 -1.179183e-02 -1.114691e-03 -2.588714e-03 1.212399e-02 -2.997184e-02 -2.833262e-03 -6.579857e-03 3.081612e-02 > Transition dipole moment: 0 -> 4 -1.086000e+00 2.941248e-02 -5.111031e-04 1.086398e+00 -2.760337e+00 7.475907e-02 -1.299095e-03 2.761349e+00 < Beads kinetic 4.267001e-06 1.161119e-04 < Beads harmonic 1.660371e-04 4.518136e-03 > Beads kinetic 6.207903e-03 1.689270e-01 > Beads harmonic 7.015994e-05 1.909164e-03 < (inc. core rep.) -3.606213e+01 -9.813082e+02 < Total -3.606196e+01 -9.813036e+02 < Error 1.336531e-11 3.636915e-10 > (inc. core rep.) 1.119699e+01 3.046879e+02 > Total 1.120326e+01 3.048588e+02 > Error 4.903085e-03 1.334208e-01 < Energy of MO: 0 occ -1.295228e+00 -3.524524e+01 < Energy of MO: 1 occ -8.485481e-01 -2.309035e+01 < Energy of MO: 2 occ -5.676455e-01 -1.544654e+01 < Energy of MO: 3 occ -5.617198e-01 -1.528530e+01 < Energy of MO: 4 occ -4.992312e-01 -1.358488e+01 < Energy of MO: 5 occ -4.385481e-01 -1.193360e+01 < Energy of MO: 6 occ -4.311108e-01 -1.173121e+01 < Energy of MO: 7 unocc 1.404750e-01 3.822551e+00 < Energy of MO: 8 unocc 1.504919e-01 4.095125e+00 < Energy of MO: 9 unocc 1.605861e-01 4.369806e+00 < Energy of MO: 10 unocc 1.661583e-01 4.521433e+00 < Energy of MO: 11 unocc 1.793256e-01 4.879736e+00 < Energy of MO: 12 unocc 1.897413e-01 5.163164e+00 < Energy of MO: 13 unocc 1.966583e-01 5.351388e+00 > Energy of MO: 0 occ -3.517857e+00 -9.572653e+01 > Energy of MO: 1 occ -3.068100e+00 -8.348792e+01 > Energy of MO: 2 occ -2.769194e+00 -7.535421e+01 > Energy of MO: 3 occ -2.767589e+00 -7.531052e+01 > Energy of MO: 4 occ -2.672484e+00 -7.272258e+01 > Energy of MO: 5 occ -2.607269e+00 -7.094796e+01 > Energy of MO: 6 occ -2.548531e+00 -6.934960e+01 > Energy of MO: 7 unocc -2.485020e+00 -6.762138e+01 > Energy of MO: 8 unocc -2.450309e+00 -6.667683e+01 > Energy of MO: 9 unocc -2.448331e+00 -6.662301e+01 > Energy of MO: 10 unocc -2.396053e+00 -6.520044e+01 > Energy of MO: 11 unocc -2.046645e+00 -5.569250e+01 > Energy of MO: 12 unocc -1.977959e+00 -5.382343e+01 > Energy of MO: 13 unocc -1.956906e+00 -5.325055e+01 < Electronic energy(SCF): -1.229847e+01 -3.346610e+02 > Electronic energy(SCF): 3.802442e+00 1.034705e+02 < Core repulsion energy: 2.183443e+01 5.941498e+02 > Core repulsion energy: 2.183645e+01 5.942048e+02 < Total Dipole moment(SCF): -4.142911e-02 -3.781978e-02 -9.698461e-03 5.692774e-02 -1.053023e-01 -9.612832e-02 -2.465103e-02 1.446959e-01 > Total Dipole moment(SCF): 6.778191e+00 -1.781358e-01 -2.312400e-02 6.780571e+00 1.722845e+01 -4.527762e-01 -5.877537e-02 1.723450e+01 < Electronic Dipole moment(SCF): -1.097167e-02 -8.945688e-03 2.309290e-03 1.434349e-02 -2.788721e-02 -2.273768e-02 5.869630e-03 3.645752e-02 > Electronic Dipole moment(SCF): 6.816911e+00 -1.618934e-01 -1.293091e-02 6.818845e+00 1.732686e+01 -4.114919e-01 -3.286710e-02 1.733178e+01 < Core Dipole moment: -3.045744e-02 -2.887410e-02 -1.200775e-02 4.365267e-02 -7.741512e-02 -7.339065e-02 -3.052066e-02 1.109540e-01 > Core Dipole moment: -3.871954e-02 -1.624247e-02 -1.019309e-02 4.320787e-02 -9.841528e-02 -4.128426e-02 -2.590826e-02 1.098235e-01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.699626e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.688014e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.322699e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.632487e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.880632e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.909196e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.796261e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.335126e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -7.857406e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.550522e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 > > Davidson iter=11 > Dimension of the expansion vectors reaches to the dimension of the CIS-matrix. > Hence, we go to the Direct-CIS. > ====== DONE: Davidson-CIS ===== < Davidson for PM3/PDDG-CIS met convergence criterion(^^b > ====== START: Direct-CIS ===== < ====== DONE: Davidson-CIS ===== > ====== DONE: Direct-CIS ===== < Excitation energies: 1 2.784002e-01 7.575714e+00 -6.042966e-01 (6 -> 9) < Excitation energies: 2 2.786828e-01 7.583405e+00 7.942513e-01 (6 -> 7) < Excitation energies: 3 2.840493e-01 7.729437e+00 8.977196e-01 (5 -> 7) < Excitation energies: 4 2.894126e-01 7.875381e+00 8.658216e-01 (6 -> 8) > Excitation energies: 1 -5.246541e-02 -1.427668e+00 3.442116e-04 (6 -> 7) > Excitation energies: 2 -3.379735e-02 -9.196800e-01 3.452289e-02 (6 -> 7) > Excitation energies: 3 -1.972991e-02 -5.368824e-01 3.047719e-02 (6 -> 8) > Excitation energies: 4 2.605434e-02 7.089804e-01 9.778809e-01 (6 -> 7) < Total dipole moment: 0 -4.142911e-02 -3.781978e-02 -9.698461e-03 5.692774e-02 -1.053023e-01 -9.612832e-02 -2.465103e-02 1.446959e-01 < Total dipole moment: 1 -3.900995e-02 -2.774691e-02 1.056243e-02 4.902277e-02 -9.915342e-02 -7.052564e-02 2.684703e-02 1.246035e-01 < Total dipole moment: 2 -2.870082e-02 -3.022494e-02 -3.169379e-03 4.180106e-02 -7.295021e-02 -7.682414e-02 -8.055760e-03 1.062477e-01 < Total dipole moment: 3 -1.184591e-01 -4.321059e-02 -1.903033e-02 1.275221e-01 -3.010932e-01 -1.098304e-01 -4.837027e-02 3.241288e-01 < Total dipole moment: 4 3.885141e-02 -7.279616e-02 -2.989117e-02 8.776215e-02 9.875045e-02 -1.850294e-01 -7.597579e-02 2.230692e-01 > Total dipole moment: 0 6.778191e+00 -1.781358e-01 -2.312400e-02 6.780571e+00 1.722845e+01 -4.527762e-01 -5.877537e-02 1.723450e+01 > Total dipole moment: 1 6.778192e+00 -1.781358e-01 -2.312400e-02 6.780571e+00 1.722845e+01 -4.527762e-01 -5.877537e-02 1.723450e+01 > Total dipole moment: 2 6.779578e+00 -1.781555e-01 -2.312190e-02 6.781958e+00 1.723197e+01 -4.528261e-01 -5.877003e-02 1.723802e+01 > Total dipole moment: 3 6.779459e+00 -1.781702e-01 -2.313564e-02 6.781840e+00 1.723167e+01 -4.528637e-01 -5.880495e-02 1.723772e+01 > Total dipole moment: 4 7.889106e+00 -1.938882e-01 -2.143549e-02 7.891517e+00 2.005211e+01 -4.928147e-01 -5.448360e-02 2.005824e+01 < Electronic dipole moment: 0 -1.097167e-02 -8.945688e-03 2.309290e-03 1.434349e-02 -2.788721e-02 -2.273768e-02 5.869630e-03 3.645752e-02 < Electronic dipole moment: 1 -8.552505e-03 1.127182e-03 2.257018e-02 2.416256e-02 -2.173830e-02 2.865010e-03 5.736770e-02 6.141510e-02 < Electronic dipole moment: 2 1.756628e-03 -1.350841e-03 8.838372e-03 9.111933e-03 4.464905e-03 -3.433495e-03 2.246490e-02 2.316023e-02 < Electronic dipole moment: 3 -8.800170e-02 -1.433650e-02 -7.022575e-03 8.943797e-02 -2.236780e-01 -3.643975e-02 -1.784961e-02 2.273287e-01 < Electronic dipole moment: 4 6.930885e-02 -4.392206e-02 -1.788342e-02 8.398024e-02 1.761656e-01 -1.116388e-01 -4.545513e-02 2.134565e-01 > Electronic dipole moment: 0 6.816911e+00 -1.618934e-01 -1.293091e-02 6.818845e+00 1.732686e+01 -4.114919e-01 -3.286710e-02 1.733178e+01 > Electronic dipole moment: 1 6.816911e+00 -1.618934e-01 -1.293091e-02 6.818845e+00 1.732686e+01 -4.114919e-01 -3.286710e-02 1.733178e+01 > Electronic dipole moment: 2 6.818297e+00 -1.619130e-01 -1.292881e-02 6.820232e+00 1.733039e+01 -4.115419e-01 -3.286176e-02 1.733530e+01 > Electronic dipole moment: 3 6.818179e+00 -1.619278e-01 -1.294255e-02 6.820114e+00 1.733009e+01 -4.115794e-01 -3.289669e-02 1.733500e+01 > Electronic dipole moment: 4 7.927826e+00 -1.776457e-01 -1.124240e-02 7.929824e+00 2.015053e+01 -4.515304e-01 -2.857533e-02 2.015561e+01 < Transition dipole moment: 0 -> 1 1.594488e-01 3.053605e-01 6.777891e-01 7.603072e-01 4.052785e-01 7.761490e-01 1.722769e+00 1.932509e+00 < Transition dipole moment: 0 -> 2 1.892276e-02 7.247573e-02 1.095486e+00 1.098044e+00 4.809686e-02 1.842150e-01 2.784448e+00 2.790949e+00 < Transition dipole moment: 0 -> 3 1.728707e-01 1.275440e+00 -2.319847e-01 1.307842e+00 4.393935e-01 3.241847e+00 -5.896465e-01 3.324202e+00 < Transition dipole moment: 0 -> 4 9.374227e-03 3.212016e-02 1.259053e-01 1.302756e-01 2.382691e-02 8.164132e-02 3.200194e-01 3.311276e-01 > Transition dipole moment: 0 -> 1 -3.847188e-04 6.710408e-06 8.803425e-07 3.847784e-04 -9.778579e-04 1.705616e-05 2.237608e-06 9.780092e-04 > Transition dipole moment: 0 -> 2 -3.854414e-02 6.411130e-04 -8.191640e-05 3.854956e-02 -9.796945e-02 1.629547e-03 -2.082108e-04 9.798322e-02 > Transition dipole moment: 0 -> 3 -1.306580e-02 5.974967e-05 -4.276797e-03 1.374808e-02 -3.320995e-02 1.518685e-04 -1.087054e-02 3.494413e-02 > Transition dipole moment: 0 -> 4 -1.093387e+00 1.949029e-02 -2.213279e-03 1.093563e+00 -2.779114e+00 4.953938e-02 -5.625596e-03 2.779561e+00 < Energy of MO: 0 occ -1.297328e+00 -3.530237e+01 < Energy of MO: 1 occ -8.478270e-01 -2.307073e+01 < Energy of MO: 2 occ -5.670897e-01 -1.543142e+01 < Energy of MO: 3 occ -5.634401e-01 -1.533211e+01 < Energy of MO: 4 occ -5.009875e-01 -1.363267e+01 < Energy of MO: 5 occ -4.362402e-01 -1.187080e+01 < Energy of MO: 6 occ -4.318282e-01 -1.175074e+01 < Energy of MO: 7 unocc 1.407359e-01 3.829649e+00 < Energy of MO: 8 unocc 1.507082e-01 4.101012e+00 < Energy of MO: 9 unocc 1.614999e-01 4.394671e+00 < Energy of MO: 10 unocc 1.651244e-01 4.493300e+00 < Energy of MO: 11 unocc 1.794537e-01 4.883223e+00 < Energy of MO: 12 unocc 1.913576e-01 5.207146e+00 < Energy of MO: 13 unocc 1.954285e-01 5.317922e+00 > Energy of MO: 0 occ -3.513926e+00 -9.561956e+01 > Energy of MO: 1 occ -3.063082e+00 -8.335138e+01 > Energy of MO: 2 occ -2.765822e+00 -7.526244e+01 > Energy of MO: 3 occ -2.762054e+00 -7.515991e+01 > Energy of MO: 4 occ -2.667584e+00 -7.258925e+01 > Energy of MO: 5 occ -2.601865e+00 -7.080091e+01 > Energy of MO: 6 occ -2.545264e+00 -6.926072e+01 > Energy of MO: 7 unocc -2.481055e+00 -6.751348e+01 > Energy of MO: 8 unocc -2.446664e+00 -6.657764e+01 > Energy of MO: 9 unocc -2.443365e+00 -6.648788e+01 > Energy of MO: 10 unocc -2.390965e+00 -6.506198e+01 > Energy of MO: 11 unocc -2.039032e+00 -5.548533e+01 > Energy of MO: 12 unocc -1.969491e+00 -5.359301e+01 > Energy of MO: 13 unocc -1.954110e+00 -5.317448e+01 < Electronic energy(SCF): -1.229899e+01 -3.346752e+02 > Electronic energy(SCF): 3.753646e+00 1.021427e+02 < Core repulsion energy: 2.185804e+01 5.947924e+02 > Core repulsion energy: 2.184322e+01 5.943890e+02 < Total Dipole moment(SCF): -2.914539e-02 -3.829319e-02 -3.162681e-02 5.758539e-02 -7.408020e-02 -9.733161e-02 -8.038734e-02 1.463675e-01 > Total Dipole moment(SCF): 6.774783e+00 -1.323445e-01 -4.093749e-02 6.776199e+00 1.721978e+01 -3.363861e-01 -1.040527e-01 1.722338e+01 < Electronic Dipole moment(SCF): 3.335788e-02 -1.880402e-02 2.590616e-02 4.623277e-02 8.478730e-02 -4.779507e-02 6.584690e-02 1.175120e-01 > Electronic Dipole moment(SCF): 6.822177e+00 -1.236629e-01 -1.853745e-03 6.823298e+00 1.734025e+01 -3.143198e-01 -4.711750e-03 1.734310e+01 < Core Dipole moment: -6.250327e-02 -1.948917e-02 -5.753297e-02 8.715807e-02 -1.588675e-01 -4.953654e-02 -1.462342e-01 2.215337e-01 > Core Dipole moment: -4.739420e-02 -8.681539e-03 -3.908374e-02 6.204126e-02 -1.204641e-01 -2.206628e-02 -9.934098e-02 1.576932e-01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.706970e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.667552e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.070162e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.663332e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.915517e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.911584e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.975393e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.209235e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -8.025140e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.548160e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 > Davidson iter=10 > > Davidson iter=11 > Dimension of the expansion vectors reaches to the dimension of the CIS-matrix. > Hence, we go to the Direct-CIS. < Davidson for PM3/PDDG-CIS met convergence criterion(^^b > ====== DONE: Davidson-CIS ===== < ====== DONE: Davidson-CIS ===== > ====== START: Direct-CIS ===== > > ====== DONE: Direct-CIS ===== < Excitation energies: 1 2.777835e-01 7.558933e+00 -6.164728e-01 (6 -> 9) < Excitation energies: 2 2.792216e-01 7.598068e+00 8.902903e-01 (6 -> 7) < Excitation energies: 3 2.825085e-01 7.687509e+00 8.885039e-01 (5 -> 7) < Excitation energies: 4 2.906611e-01 7.909355e+00 8.426006e-01 (6 -> 8) > Excitation energies: 1 -5.245039e-02 -1.427259e+00 7.704745e-03 (6 -> 7) > Excitation energies: 2 -3.437437e-02 -9.353816e-01 2.006459e-02 (6 -> 7) > Excitation energies: 3 -1.939609e-02 -5.277986e-01 2.469798e-02 (6 -> 8) > Excitation energies: 4 2.547312e-02 6.931645e-01 9.785399e-01 (6 -> 7) < Total dipole moment: 0 -2.914539e-02 -3.829319e-02 -3.162681e-02 5.758539e-02 -7.408020e-02 -9.733161e-02 -8.038734e-02 1.463675e-01 < Total dipole moment: 1 -2.443196e-02 -2.305896e-02 1.580766e-02 3.712840e-02 -6.209985e-02 -5.861004e-02 4.017907e-02 9.437100e-02 < Total dipole moment: 2 -2.220617e-02 -3.710114e-02 -1.569482e-02 4.599930e-02 -5.644247e-02 -9.430170e-02 -3.989227e-02 1.169186e-01 < Total dipole moment: 3 -1.047731e-01 -4.938637e-02 -4.972573e-02 1.260518e-01 -2.663067e-01 -1.255277e-01 -1.263902e-01 3.203918e-01 < Total dipole moment: 4 9.040900e-02 -7.035023e-02 -9.213614e-02 1.470102e-01 2.297968e-01 -1.788125e-01 -2.341868e-01 3.736628e-01 > Total dipole moment: 0 6.774783e+00 -1.323445e-01 -4.093749e-02 6.776199e+00 1.721978e+01 -3.363861e-01 -1.040527e-01 1.722338e+01 > Total dipole moment: 1 6.774853e+00 -1.323449e-01 -4.093682e-02 6.776269e+00 1.721996e+01 -3.363872e-01 -1.040511e-01 1.722356e+01 > Total dipole moment: 2 6.775277e+00 -1.323478e-01 -4.093310e-02 6.776693e+00 1.722104e+01 -3.363947e-01 -1.040416e-01 1.722464e+01 > Total dipole moment: 3 6.775546e+00 -1.323610e-01 -4.094106e-02 6.776962e+00 1.722172e+01 -3.364283e-01 -1.040618e-01 1.722532e+01 > Total dipole moment: 4 7.907574e+00 -1.393849e-01 -3.027213e-02 7.908861e+00 2.009905e+01 -3.542811e-01 -7.694410e-02 2.010232e+01 < Electronic dipole moment: 0 3.335788e-02 -1.880402e-02 2.590616e-02 4.623277e-02 8.478730e-02 -4.779507e-02 6.584690e-02 1.175120e-01 < Electronic dipole moment: 1 3.807131e-02 -3.569789e-03 7.334063e-02 8.271043e-02 9.676764e-02 -9.073502e-03 1.864133e-01 2.102290e-01 < Electronic dipole moment: 2 4.029710e-02 -1.761197e-02 4.183814e-02 6.069981e-02 1.024250e-01 -4.476517e-02 1.063420e-01 1.542836e-01 < Electronic dipole moment: 3 -4.226982e-02 -2.989720e-02 7.807232e-03 5.235965e-02 -1.074392e-01 -7.599111e-02 1.984401e-02 1.330850e-01 < Electronic dipole moment: 4 1.529123e-01 -5.086106e-02 -3.460317e-02 1.648223e-01 3.886643e-01 -1.292759e-01 -8.795252e-02 4.189366e-01 > Electronic dipole moment: 0 6.822177e+00 -1.236629e-01 -1.853745e-03 6.823298e+00 1.734025e+01 -3.143198e-01 -4.711750e-03 1.734310e+01 > Electronic dipole moment: 1 6.822247e+00 -1.236633e-01 -1.853083e-03 6.823368e+00 1.734043e+01 -3.143209e-01 -4.710069e-03 1.734328e+01 > Electronic dipole moment: 2 6.822671e+00 -1.236663e-01 -1.849363e-03 6.823792e+00 1.734150e+01 -3.143284e-01 -4.700614e-03 1.734435e+01 > Electronic dipole moment: 3 6.822940e+00 -1.236795e-01 -1.857321e-03 6.824061e+00 1.734219e+01 -3.143620e-01 -4.720840e-03 1.734504e+01 > Electronic dipole moment: 4 7.954968e+00 -1.307033e-01 8.811609e-03 7.956047e+00 2.021952e+01 -3.322148e-01 2.239688e-02 2.022226e+01 < Transition dipole moment: 0 -> 1 -1.732410e-01 -2.568245e-01 -2.764059e-01 4.151765e-01 -4.403349e-01 -6.527830e-01 -7.025540e-01 1.055274e+00 < Transition dipole moment: 0 -> 2 1.033283e-03 -1.417631e-01 -1.268280e+00 1.276179e+00 2.626345e-03 -3.603259e-01 -3.223647e+00 3.243723e+00 < Transition dipole moment: 0 -> 3 8.244984e-02 1.278449e+00 -2.117372e-01 1.298485e+00 2.095666e-01 3.249495e+00 -5.381824e-01 3.300421e+00 < Transition dipole moment: 0 -> 4 1.108506e-03 -1.093170e-01 -1.461900e-01 1.825457e-01 2.817542e-03 -2.778561e-01 -3.715780e-01 4.639850e-01 > Transition dipole moment: 0 -> 1 -8.529928e-03 7.659306e-05 -7.342499e-05 8.530588e-03 -2.168092e-02 1.946802e-04 -1.866277e-04 2.168260e-02 > Transition dipole moment: 0 -> 2 -2.215840e-02 1.914991e-05 -7.258119e-04 2.217029e-02 -5.632105e-02 4.867422e-05 -1.844830e-03 5.635128e-02 > Transition dipole moment: 0 -> 3 -6.664261e-03 -5.621360e-04 -3.522261e-03 7.558750e-03 -1.693887e-02 -1.428808e-03 -8.952697e-03 1.921243e-02 > Transition dipole moment: 0 -> 4 -1.083482e+00 1.019414e-02 -1.188628e-02 1.083595e+00 -2.753937e+00 2.591093e-02 -3.021191e-02 2.754225e+00 < Energy of MO: 0 occ -1.296117e+00 -3.526942e+01 < Energy of MO: 1 occ -8.481329e-01 -2.307905e+01 < Energy of MO: 2 occ -5.675619e-01 -1.544427e+01 < Energy of MO: 3 occ -5.620069e-01 -1.529311e+01 < Energy of MO: 4 occ -5.007379e-01 -1.362588e+01 < Energy of MO: 5 occ -4.374478e-01 -1.190366e+01 < Energy of MO: 6 occ -4.308087e-01 -1.172300e+01 < Energy of MO: 7 unocc 1.406766e-01 3.828035e+00 < Energy of MO: 8 unocc 1.507379e-01 4.101820e+00 < Energy of MO: 9 unocc 1.605349e-01 4.368411e+00 < Energy of MO: 10 unocc 1.654825e-01 4.503044e+00 < Energy of MO: 11 unocc 1.799560e-01 4.896892e+00 < Energy of MO: 12 unocc 1.897708e-01 5.163966e+00 < Energy of MO: 13 unocc 1.964028e-01 5.344434e+00 > Energy of MO: 0 occ -3.512173e+00 -9.557186e+01 > Energy of MO: 1 occ -3.064741e+00 -8.339650e+01 > Energy of MO: 2 occ -2.763892e+00 -7.520994e+01 > Energy of MO: 3 occ -2.762789e+00 -7.517990e+01 > Energy of MO: 4 occ -2.668422e+00 -7.261204e+01 > Energy of MO: 5 occ -2.602978e+00 -7.083120e+01 > Energy of MO: 6 occ -2.544247e+00 -6.923303e+01 > Energy of MO: 7 unocc -2.480980e+00 -6.751145e+01 > Energy of MO: 8 unocc -2.444756e+00 -6.652574e+01 > Energy of MO: 9 unocc -2.444647e+00 -6.652277e+01 > Energy of MO: 10 unocc -2.391810e+00 -6.508497e+01 > Energy of MO: 11 unocc -2.042244e+00 -5.557273e+01 > Energy of MO: 12 unocc -1.973498e+00 -5.370204e+01 > Energy of MO: 13 unocc -1.953981e+00 -5.317095e+01 < Electronic energy(SCF): -1.229884e+01 -3.346711e+02 > Electronic energy(SCF): 3.764913e+00 1.024493e+02 < Core repulsion energy: 2.184407e+01 5.944122e+02 > Core repulsion energy: 2.182328e+01 5.938465e+02 < Total Dipole moment(SCF): 5.468940e-03 -1.375783e-02 -1.815555e-02 2.342672e-02 1.390066e-02 -3.496893e-02 -4.614681e-02 5.954480e-02 > Total Dipole moment(SCF): 6.831559e+00 -1.654464e-01 -2.404996e-02 6.833604e+00 1.736409e+01 -4.205229e-01 -6.112892e-02 1.736929e+01 < Electronic Dipole moment(SCF): 5.516178e-03 -6.145038e-03 -1.297708e-02 1.538162e-02 1.402073e-02 -1.561913e-02 -3.298444e-02 3.909618e-02 > Electronic Dipole moment(SCF): 6.835778e+00 -1.563747e-01 -1.778405e-02 6.837590e+00 1.737482e+01 -3.974649e-01 -4.520255e-02 1.737942e+01 < Core Dipole moment: -4.723767e-05 -7.612794e-03 -5.178474e-03 9.207250e-03 -1.200662e-04 -1.934980e-02 -1.316237e-02 2.340250e-02 > Core Dipole moment: -4.219383e-03 -9.071684e-03 -6.265916e-03 1.180510e-02 -1.072460e-02 -2.305792e-02 -1.592637e-02 3.000557e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.684604e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.688997e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.283010e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.726540e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.839829e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.868250e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.763797e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.254585e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -7.984041e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.551374e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 > > Davidson iter=11 > Dimension of the expansion vectors reaches to the dimension of the CIS-matrix. > Hence, we go to the Direct-CIS. > ====== DONE: Davidson-CIS ===== < Davidson for PM3/PDDG-CIS met convergence criterion(^^b > ====== START: Direct-CIS ===== < ====== DONE: Davidson-CIS ===== > ====== DONE: Direct-CIS ===== < Excitation energies: 1 2.779739e-01 7.564115e+00 6.418197e-01 (6 -> 9) < Excitation energies: 2 2.786154e-01 7.581573e+00 8.817682e-01 (6 -> 7) < Excitation energies: 3 2.832535e-01 7.707783e+00 8.987556e-01 (5 -> 7) < Excitation energies: 4 2.893205e-01 7.872875e+00 8.724910e-01 (6 -> 8) > Excitation energies: 1 -5.244433e-02 -1.427094e+00 6.002327e-04 (6 -> 7) > Excitation energies: 2 -3.243546e-02 -8.826208e-01 2.367510e-02 (6 -> 7) > Excitation energies: 3 -2.091111e-02 -5.690247e-01 1.532026e-02 (6 -> 9) > Excitation energies: 4 2.548137e-02 6.933889e-01 9.783049e-01 (6 -> 7) < Total dipole moment: 0 5.468940e-03 -1.375783e-02 -1.815555e-02 2.342672e-02 1.390066e-02 -3.496893e-02 -4.614681e-02 5.954480e-02 < Total dipole moment: 1 1.046682e-02 -9.536029e-03 5.000961e-04 1.416828e-02 2.660401e-02 -2.423817e-02 1.271118e-03 3.601219e-02 < Total dipole moment: 2 3.047246e-02 -1.509501e-02 -1.562129e-02 3.742266e-02 7.745329e-02 -3.836770e-02 -3.970538e-02 9.511893e-02 < Total dipole moment: 3 -2.210254e-02 -1.218429e-02 -2.701763e-02 3.697204e-02 -5.617906e-02 -3.096939e-02 -6.867198e-02 9.397356e-02 < Total dipole moment: 4 1.986215e-02 -2.305331e-02 -4.266696e-02 5.240638e-02 5.048455e-02 -5.859567e-02 -1.084486e-01 1.332038e-01 > Total dipole moment: 0 6.831559e+00 -1.654464e-01 -2.404996e-02 6.833604e+00 1.736409e+01 -4.205229e-01 -6.112892e-02 1.736929e+01 > Total dipole moment: 1 6.831559e+00 -1.654464e-01 -2.404996e-02 6.833605e+00 1.736409e+01 -4.205229e-01 -6.112892e-02 1.736929e+01 > Total dipole moment: 2 6.832255e+00 -1.654589e-01 -2.404950e-02 6.834300e+00 1.736586e+01 -4.205545e-01 -6.112774e-02 1.737106e+01 > Total dipole moment: 3 6.832247e+00 -1.654605e-01 -2.405327e-02 6.834293e+00 1.736584e+01 -4.205587e-01 -6.113732e-02 1.737104e+01 > Total dipole moment: 4 7.960501e+00 -1.856359e-01 -2.302706e-02 7.962699e+00 2.023358e+01 -4.718395e-01 -5.852896e-02 2.023917e+01 < Electronic dipole moment: 0 5.516178e-03 -6.145038e-03 -1.297708e-02 1.538162e-02 1.402073e-02 -1.561913e-02 -3.298444e-02 3.909618e-02 < Electronic dipole moment: 1 1.051406e-02 -1.923235e-03 5.678570e-03 1.210332e-02 2.672407e-02 -4.888376e-03 1.443349e-02 3.076358e-02 < Electronic dipole moment: 2 3.051970e-02 -7.482217e-03 -1.044282e-02 3.311326e-02 7.757336e-02 -1.901790e-02 -2.654301e-02 8.416554e-02 < Electronic dipole moment: 3 -2.205530e-02 -4.571499e-03 -2.183916e-02 3.137329e-02 -5.605899e-02 -1.161959e-02 -5.550961e-02 7.974297e-02 < Electronic dipole moment: 4 1.990938e-02 -1.544051e-02 -3.748848e-02 4.516834e-02 5.060461e-02 -3.924587e-02 -9.528624e-02 1.148065e-01 > Electronic dipole moment: 0 6.835778e+00 -1.563747e-01 -1.778405e-02 6.837590e+00 1.737482e+01 -3.974649e-01 -4.520255e-02 1.737942e+01 > Electronic dipole moment: 1 6.835779e+00 -1.563747e-01 -1.778405e-02 6.837590e+00 1.737482e+01 -3.974649e-01 -4.520255e-02 1.737942e+01 > Electronic dipole moment: 2 6.836474e+00 -1.563872e-01 -1.778358e-02 6.838286e+00 1.737659e+01 -3.974966e-01 -4.520137e-02 1.738119e+01 > Electronic dipole moment: 3 6.836466e+00 -1.563888e-01 -1.778735e-02 6.838278e+00 1.737657e+01 -3.975007e-01 -4.521095e-02 1.738117e+01 > Electronic dipole moment: 4 7.964721e+00 -1.765642e-01 -1.676114e-02 7.966695e+00 2.024431e+01 -4.487816e-01 -4.260258e-02 2.024932e+01 < Transition dipole moment: 0 -> 1 -1.725004e-01 -2.819291e-01 -3.635306e-01 4.913195e-01 -4.384523e-01 -7.165924e-01 -9.240028e-01 1.248810e+00 < Transition dipole moment: 0 -> 2 1.314559e-02 8.343268e-02 1.258857e+00 1.261687e+00 3.341277e-02 2.120648e-01 3.199696e+00 3.206890e+00 < Transition dipole moment: 0 -> 3 1.520208e-01 1.280683e+00 -1.609388e-01 1.299677e+00 3.863985e-01 3.255172e+00 -4.090657e-01 3.303450e+00 < Transition dipole moment: 0 -> 4 -1.849959e-03 1.973627e-02 3.446496e-02 3.975898e-02 -4.702129e-03 5.016461e-02 8.760122e-02 1.010573e-01 > Transition dipole moment: 0 -> 1 -6.644852e-04 1.663370e-05 2.324958e-06 6.646974e-04 -1.688953e-03 4.227867e-05 5.909456e-06 1.689493e-03 > Transition dipole moment: 0 -> 2 -2.581066e-02 -1.472380e-04 -1.720454e-04 2.581165e-02 -6.560416e-02 -3.742417e-04 -4.372960e-04 6.560668e-02 > Transition dipole moment: 0 -> 3 -1.171802e-02 -1.105231e-03 -2.684409e-03 1.207227e-02 -2.978425e-02 -2.809218e-03 -6.823090e-03 3.068465e-02 > Transition dipole moment: 0 -> 4 -1.084294e+00 2.938005e-02 -4.698231e-04 1.084692e+00 -2.756001e+00 7.467665e-02 -1.194172e-03 2.757013e+00 < Beads kinetic 1.706718e-05 4.644254e-04 < Beads harmonic 1.659248e-04 4.515080e-03 > Beads kinetic 2.480616e-02 6.750154e-01 > Beads harmonic 7.016060e-05 1.909182e-03 < (inc. core rep.) -3.606214e+01 -9.813086e+02 < Total -3.606196e+01 -9.813036e+02 < Error 6.147616e-11 1.672865e-09 > (inc. core rep.) 1.116364e+01 3.037806e+02 > Total 1.118852e+01 3.044575e+02 > Error 1.965003e-02 5.347089e-01 < Energy of MO: 0 occ -1.295221e+00 -3.524504e+01 < Energy of MO: 1 occ -8.485452e-01 -2.309027e+01 < Energy of MO: 2 occ -5.676408e-01 -1.544642e+01 < Energy of MO: 3 occ -5.617151e-01 -1.528517e+01 < Energy of MO: 4 occ -4.992414e-01 -1.358516e+01 < Energy of MO: 5 occ -4.385415e-01 -1.193342e+01 < Energy of MO: 6 occ -4.311048e-01 -1.173105e+01 < Energy of MO: 7 unocc 1.404735e-01 3.822508e+00 < Energy of MO: 8 unocc 1.504927e-01 4.095149e+00 < Energy of MO: 9 unocc 1.605817e-01 4.369684e+00 < Energy of MO: 10 unocc 1.661546e-01 4.521332e+00 < Energy of MO: 11 unocc 1.793285e-01 4.879817e+00 < Energy of MO: 12 unocc 1.897405e-01 5.163143e+00 < Energy of MO: 13 unocc 1.966540e-01 5.351269e+00 > Energy of MO: 0 occ -3.514778e+00 -9.564274e+01 > Energy of MO: 1 occ -3.065776e+00 -8.342467e+01 > Energy of MO: 2 occ -2.767079e+00 -7.529665e+01 > Energy of MO: 3 occ -2.765478e+00 -7.525308e+01 > Energy of MO: 4 occ -2.670328e+00 -7.266390e+01 > Energy of MO: 5 occ -2.605069e+00 -7.088810e+01 > Energy of MO: 6 occ -2.546489e+00 -6.929403e+01 > Energy of MO: 7 unocc -2.483110e+00 -6.756940e+01 > Energy of MO: 8 unocc -2.448198e+00 -6.661939e+01 > Energy of MO: 9 unocc -2.446223e+00 -6.656564e+01 > Energy of MO: 10 unocc -2.393768e+00 -6.513827e+01 > Energy of MO: 11 unocc -2.044203e+00 -5.562603e+01 > Energy of MO: 12 unocc -1.975550e+00 -5.375787e+01 > Energy of MO: 13 unocc -1.954443e+00 -5.318353e+01 < Electronic energy(SCF): -1.229847e+01 -3.346611e+02 > Electronic energy(SCF): 3.783757e+00 1.029621e+02 < Core repulsion energy: 2.183432e+01 5.941468e+02 > Core repulsion energy: 2.182142e+01 5.937959e+02 < Total Dipole moment(SCF): -4.138448e-02 -3.776407e-02 -9.708656e-03 5.685998e-02 -1.051889e-01 -9.598671e-02 -2.467695e-02 1.445237e-01 > Total Dipole moment(SCF): 6.789076e+00 -1.785553e-01 -2.323413e-02 6.791463e+00 1.725611e+01 -4.538423e-01 -5.905528e-02 1.726218e+01 < Electronic Dipole moment(SCF): -1.093022e-02 -8.925129e-03 2.329272e-03 1.430221e-02 -2.778186e-02 -2.268542e-02 5.920421e-03 3.635260e-02 > Electronic Dipole moment(SCF): 6.828771e+00 -1.622209e-01 -1.305944e-02 6.830710e+00 1.735701e+01 -4.123245e-01 -3.319380e-02 1.736194e+01 < Core Dipole moment: -3.045425e-02 -2.883894e-02 -1.203793e-02 4.363551e-02 -7.740700e-02 -7.330129e-02 -3.059737e-02 1.109104e-01 > Core Dipole moment: -3.969548e-02 -1.633439e-02 -1.017469e-02 4.411425e-02 -1.008959e-01 -4.151788e-02 -2.586148e-02 1.121273e-01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.699553e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.687930e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.322590e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.632013e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.880446e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.908965e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.795914e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.334901e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -7.913327e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.552361e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 > > Davidson iter=11 > Dimension of the expansion vectors reaches to the dimension of the CIS-matrix. > Hence, we go to the Direct-CIS. > ====== DONE: Davidson-CIS ===== < Davidson for PM3/PDDG-CIS met convergence criterion(^^b > ====== START: Direct-CIS ===== < ====== DONE: Davidson-CIS ===== > ====== DONE: Direct-CIS ===== < Excitation energies: 1 2.783943e-01 7.575556e+00 -6.031469e-01 (6 -> 9) < Excitation energies: 2 2.786796e-01 7.583318e+00 7.919319e-01 (6 -> 7) < Excitation energies: 3 2.840441e-01 7.729296e+00 8.977411e-01 (5 -> 7) < Excitation energies: 4 2.894095e-01 7.875295e+00 8.658144e-01 (6 -> 8) > Excitation energies: 1 -5.237204e-02 -1.425127e+00 3.542196e-04 (6 -> 7) > Excitation energies: 2 -3.343086e-02 -9.097072e-01 3.493814e-02 (6 -> 7) > Excitation energies: 3 -1.995961e-02 -5.431330e-01 3.159382e-02 (6 -> 8) > Excitation energies: 4 2.587040e-02 7.039750e-01 9.779869e-01 (6 -> 7) < Total dipole moment: 0 -4.138448e-02 -3.776407e-02 -9.708656e-03 5.685998e-02 -1.051889e-01 -9.598671e-02 -2.467695e-02 1.445237e-01 < Total dipole moment: 1 -3.891886e-02 -2.778210e-02 1.055298e-02 4.896824e-02 -9.892190e-02 -7.061508e-02 2.682300e-02 1.244649e-01 < Total dipole moment: 2 -2.866122e-02 -3.005749e-02 -3.149582e-03 4.165139e-02 -7.284957e-02 -7.639854e-02 -8.005441e-03 1.058673e-01 < Total dipole moment: 3 -1.183693e-01 -4.315037e-02 -1.905589e-02 1.274220e-01 -3.008647e-01 -1.096773e-01 -4.843526e-02 3.238744e-01 < Total dipole moment: 4 3.886548e-02 -7.272567e-02 -2.994222e-02 8.772734e-02 9.878622e-02 -1.848503e-01 -7.610555e-02 2.229807e-01 > Total dipole moment: 0 6.789076e+00 -1.785553e-01 -2.323413e-02 6.791463e+00 1.725611e+01 -4.538423e-01 -5.905528e-02 1.726218e+01 > Total dipole moment: 1 6.789076e+00 -1.785553e-01 -2.323413e-02 6.791463e+00 1.725611e+01 -4.538423e-01 -5.905528e-02 1.726218e+01 > Total dipole moment: 2 6.790503e+00 -1.785757e-01 -2.323203e-02 6.792890e+00 1.725974e+01 -4.538942e-01 -5.904994e-02 1.726581e+01 > Total dipole moment: 3 6.790425e+00 -1.785921e-01 -2.324673e-02 6.792813e+00 1.725954e+01 -4.539360e-01 -5.908731e-02 1.726561e+01 > Total dipole moment: 4 7.905407e+00 -1.945224e-01 -2.158466e-02 7.907829e+00 2.009354e+01 -4.944268e-01 -5.486274e-02 2.009970e+01 < Electronic dipole moment: 0 -1.093022e-02 -8.925129e-03 2.329272e-03 1.430221e-02 -2.778186e-02 -2.268542e-02 5.920421e-03 3.635260e-02 < Electronic dipole moment: 1 -8.464611e-03 1.056836e-03 2.259091e-02 2.414779e-02 -2.151490e-02 2.686209e-03 5.742037e-02 6.137757e-02 < Electronic dipole moment: 2 1.793032e-03 -1.218553e-03 8.888346e-03 9.148909e-03 4.557433e-03 -3.097255e-03 2.259193e-02 2.325421e-02 < Electronic dipole moment: 3 -8.791500e-02 -1.431143e-02 -7.017965e-03 8.934829e-02 -2.234577e-01 -3.637602e-02 -1.783789e-02 2.271007e-01 < Electronic dipole moment: 4 6.931974e-02 -4.388673e-02 -1.790429e-02 8.397520e-02 1.761932e-01 -1.115490e-01 -4.550818e-02 2.134437e-01 > Electronic dipole moment: 0 6.828771e+00 -1.622209e-01 -1.305944e-02 6.830710e+00 1.735701e+01 -4.123245e-01 -3.319380e-02 1.736194e+01 > Electronic dipole moment: 1 6.828772e+00 -1.622209e-01 -1.305944e-02 6.830711e+00 1.735701e+01 -4.123245e-01 -3.319380e-02 1.736194e+01 > Electronic dipole moment: 2 6.830198e+00 -1.622413e-01 -1.305734e-02 6.832137e+00 1.736064e+01 -4.123763e-01 -3.318846e-02 1.736556e+01 > Electronic dipole moment: 3 6.830120e+00 -1.622577e-01 -1.307205e-02 6.832060e+00 1.736044e+01 -4.124181e-01 -3.322584e-02 1.736537e+01 > Electronic dipole moment: 4 7.945102e+00 -1.781880e-01 -1.140997e-02 7.947108e+00 2.019444e+01 -4.529089e-01 -2.900126e-02 2.019954e+01 < Transition dipole moment: 0 -> 1 1.597241e-01 3.057038e-01 6.833179e-01 7.654345e-01 4.059782e-01 7.770217e-01 1.736821e+00 1.945541e+00 < Transition dipole moment: 0 -> 2 1.797942e-02 7.140032e-02 1.091981e+00 1.094461e+00 4.569915e-02 1.814815e-01 2.775540e+00 2.781843e+00 < Transition dipole moment: 0 -> 3 1.726465e-01 1.275490e+00 -2.323253e-01 1.307921e+00 4.388238e-01 3.241973e+00 -5.905122e-01 3.324404e+00 < Transition dipole moment: 0 -> 4 9.357153e-03 3.215721e-02 1.258488e-01 1.302289e-01 2.378352e-02 8.173550e-02 3.198757e-01 3.310088e-01 > Transition dipole moment: 0 -> 1 -3.948469e-04 6.902353e-06 9.163740e-07 3.949083e-04 -1.003601e-03 1.754404e-05 2.329191e-06 1.003757e-03 > Transition dipole moment: 0 -> 2 -3.890282e-02 6.481528e-04 -8.180874e-05 3.890830e-02 -9.888112e-02 1.647440e-03 -2.079371e-04 9.889506e-02 > Transition dipole moment: 0 -> 3 -1.286320e-02 5.808884e-05 -4.400621e-03 1.359525e-02 -3.269501e-02 1.476471e-04 -1.118526e-02 3.455569e-02 > Transition dipole moment: 0 -> 4 -1.090583e+00 1.948135e-02 -2.133282e-03 1.090759e+00 -2.771985e+00 4.951667e-02 -5.422263e-03 2.772433e+00 < Energy of MO: 0 occ -1.297320e+00 -3.530215e+01 < Energy of MO: 1 occ -8.478243e-01 -2.307066e+01 < Energy of MO: 2 occ -5.670846e-01 -1.543128e+01 < Energy of MO: 3 occ -5.634358e-01 -1.533199e+01 < Energy of MO: 4 occ -5.009962e-01 -1.363291e+01 < Energy of MO: 5 occ -4.362339e-01 -1.187062e+01 < Energy of MO: 6 occ -4.318231e-01 -1.175060e+01 < Energy of MO: 7 unocc 1.407344e-01 3.829608e+00 < Energy of MO: 8 unocc 1.507087e-01 4.101025e+00 < Energy of MO: 9 unocc 1.614957e-01 4.394556e+00 < Energy of MO: 10 unocc 1.651190e-01 4.493152e+00 < Energy of MO: 11 unocc 1.794581e-01 4.883342e+00 < Energy of MO: 12 unocc 1.913561e-01 5.207106e+00 < Energy of MO: 13 unocc 1.954247e-01 5.317820e+00 > Energy of MO: 0 occ -3.510866e+00 -9.553630e+01 > Energy of MO: 1 occ -3.060779e+00 -8.328870e+01 > Energy of MO: 2 occ -2.763716e+00 -7.520515e+01 > Energy of MO: 3 occ -2.759958e+00 -7.510288e+01 > Energy of MO: 4 occ -2.665446e+00 -7.253106e+01 > Energy of MO: 5 occ -2.599689e+00 -7.074169e+01 > Energy of MO: 6 occ -2.543237e+00 -6.920555e+01 > Energy of MO: 7 unocc -2.479157e+00 -6.746183e+01 > Energy of MO: 8 unocc -2.444566e+00 -6.652057e+01 > Energy of MO: 9 unocc -2.441271e+00 -6.643089e+01 > Energy of MO: 10 unocc -2.388704e+00 -6.500047e+01 > Energy of MO: 11 unocc -2.036617e+00 -5.541961e+01 > Energy of MO: 12 unocc -1.967109e+00 -5.352819e+01 > Energy of MO: 13 unocc -1.951679e+00 -5.310830e+01 < Electronic energy(SCF): -1.229899e+01 -3.346753e+02 > Electronic energy(SCF): 3.735160e+00 1.016397e+02 < Core repulsion energy: 2.185793e+01 5.947892e+02 > Core repulsion energy: 2.182824e+01 5.939814e+02 < Total Dipole moment(SCF): -2.908675e-02 -3.824535e-02 -3.158499e-02 5.750093e-02 -7.393115e-02 -9.721001e-02 -8.028105e-02 1.461528e-01 > Total Dipole moment(SCF): 6.785515e+00 -1.326588e-01 -4.078247e-02 6.786934e+00 1.724706e+01 -3.371851e-01 -1.036587e-01 1.725067e+01 < Electronic Dipole moment(SCF): 3.338624e-02 -1.878286e-02 2.593160e-02 4.625889e-02 8.485937e-02 -4.774127e-02 6.591158e-02 1.175784e-01 > Electronic Dipole moment(SCF): 6.833879e+00 -1.238995e-01 -1.691835e-03 6.835002e+00 1.736999e+01 -3.149212e-01 -4.300217e-03 1.737285e+01 < Core Dipole moment: -6.247298e-02 -1.946250e-02 -5.751659e-02 8.711958e-02 -1.587905e-01 -4.946874e-02 -1.461926e-01 2.214359e-01 > Core Dipole moment: -4.836396e-02 -8.759265e-03 -3.909064e-02 6.280028e-02 -1.229290e-01 -2.226384e-02 -9.935851e-02 1.596224e-01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.706895e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.667492e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.070032e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.663015e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.915362e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.911343e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.975153e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.208966e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -8.080446e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.549995e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 > > Davidson iter=10 > > Davidson iter=11 > Dimension of the expansion vectors reaches to the dimension of the CIS-matrix. > Hence, we go to the Direct-CIS. > ====== DONE: Davidson-CIS ===== < Davidson for PM3/PDDG-CIS met convergence criterion(^^b > ====== START: Direct-CIS ===== < ====== DONE: Davidson-CIS ===== > ====== DONE: Direct-CIS ===== < Excitation energies: 1 2.777796e-01 7.558828e+00 -6.164675e-01 (6 -> 9) < Excitation energies: 2 2.792176e-01 7.597958e+00 8.901645e-01 (6 -> 7) < Excitation energies: 3 2.825033e-01 7.687368e+00 8.885402e-01 (5 -> 7) < Excitation energies: 4 2.906579e-01 7.909269e+00 8.426255e-01 (6 -> 8) > Excitation energies: 1 -5.235941e-02 -1.424783e+00 7.710986e-03 (6 -> 7) > Excitation energies: 2 -3.399526e-02 -9.250654e-01 2.041561e-02 (6 -> 7) > Excitation energies: 3 -1.962548e-02 -5.340408e-01 2.581472e-02 (6 -> 8) > Excitation energies: 4 2.528965e-02 6.881720e-01 9.786533e-01 (6 -> 7) < Total dipole moment: 0 -2.908675e-02 -3.824535e-02 -3.158499e-02 5.750093e-02 -7.393115e-02 -9.721001e-02 -8.028105e-02 1.461528e-01 < Total dipole moment: 1 -2.437215e-02 -2.300992e-02 1.584683e-02 3.707533e-02 -6.194783e-02 -5.848539e-02 4.027864e-02 9.423610e-02 < Total dipole moment: 2 -2.209244e-02 -3.703624e-02 -1.566229e-02 4.588100e-02 -5.615339e-02 -9.413674e-02 -3.980958e-02 1.166179e-01 < Total dipole moment: 3 -1.046797e-01 -4.933309e-02 -4.967262e-02 1.259324e-01 -2.660693e-01 -1.253922e-01 -1.262552e-01 3.200882e-01 < Total dipole moment: 4 9.041246e-02 -7.029687e-02 -9.207038e-02 1.469456e-01 2.298056e-01 -1.786769e-01 -2.340196e-01 3.734986e-01 > Total dipole moment: 0 6.785515e+00 -1.326588e-01 -4.078247e-02 6.786934e+00 1.724706e+01 -3.371851e-01 -1.036587e-01 1.725067e+01 > Total dipole moment: 1 6.785585e+00 -1.326592e-01 -4.078181e-02 6.787005e+00 1.724724e+01 -3.371862e-01 -1.036570e-01 1.725085e+01 > Total dipole moment: 2 6.786028e+00 -1.326623e-01 -4.077790e-02 6.787447e+00 1.724837e+01 -3.371941e-01 -1.036471e-01 1.725197e+01 > Total dipole moment: 3 6.786347e+00 -1.326769e-01 -4.078634e-02 6.787766e+00 1.724918e+01 -3.372312e-01 -1.036686e-01 1.725278e+01 > Total dipole moment: 4 7.923491e+00 -1.398412e-01 -3.004295e-02 7.924782e+00 2.013951e+01 -3.554410e-01 -7.636157e-02 2.014279e+01 < Electronic dipole moment: 0 3.338624e-02 -1.878286e-02 2.593160e-02 4.625889e-02 8.485937e-02 -4.774127e-02 6.591158e-02 1.175784e-01 < Electronic dipole moment: 1 3.810084e-02 -3.547421e-03 7.336342e-02 8.274328e-02 9.684269e-02 -9.016648e-03 1.864713e-01 2.103125e-01 < Electronic dipole moment: 2 4.038054e-02 -1.757374e-02 4.185430e-02 6.075531e-02 1.026371e-01 -4.466800e-02 1.063830e-01 1.544246e-01 < Electronic dipole moment: 3 -4.220671e-02 -2.987059e-02 7.843974e-03 5.229901e-02 -1.072788e-01 -7.592349e-02 1.993740e-02 1.329309e-01 < Electronic dipole moment: 4 1.528854e-01 -5.083437e-02 -3.455379e-02 1.647788e-01 3.885961e-01 -1.292081e-01 -8.782699e-02 4.188261e-01 > Electronic dipole moment: 0 6.833879e+00 -1.238995e-01 -1.691835e-03 6.835002e+00 1.736999e+01 -3.149212e-01 -4.300217e-03 1.737285e+01 > Electronic dipole moment: 1 6.833949e+00 -1.239000e-01 -1.691168e-03 6.835073e+00 1.737017e+01 -3.149224e-01 -4.298522e-03 1.737303e+01 > Electronic dipole moment: 2 6.834392e+00 -1.239031e-01 -1.687263e-03 6.835515e+00 1.737130e+01 -3.149302e-01 -4.288596e-03 1.737415e+01 > Electronic dipole moment: 3 6.834711e+00 -1.239177e-01 -1.695700e-03 6.835834e+00 1.737211e+01 -3.149673e-01 -4.310041e-03 1.737496e+01 > Electronic dipole moment: 4 7.971855e+00 -1.310820e-01 9.047689e-03 7.972937e+00 2.026244e+01 -3.331772e-01 2.299694e-02 2.026519e+01 < Transition dipole moment: 0 -> 1 -1.734239e-01 -2.567870e-01 -2.771412e-01 4.157194e-01 -4.407996e-01 -6.526875e-01 -7.044227e-01 1.056654e+00 < Transition dipole moment: 0 -> 2 1.171051e-03 -1.420366e-01 -1.268077e+00 1.276008e+00 2.976515e-03 -3.610211e-01 -3.223132e+00 3.243289e+00 < Transition dipole moment: 0 -> 3 8.234242e-02 1.278475e+00 -2.120916e-01 1.298561e+00 2.092936e-01 3.249559e+00 -5.390831e-01 3.300613e+00 < Transition dipole moment: 0 -> 4 1.091284e-03 -1.092933e-01 -1.461116e-01 1.824687e-01 2.773768e-03 -2.777959e-01 -3.713788e-01 4.637893e-01 > Transition dipole moment: 0 -> 1 -8.513031e-03 7.679841e-05 -7.311299e-05 8.513692e-03 -2.163797e-02 1.952021e-04 -1.858347e-04 2.163965e-02 > Transition dipole moment: 0 -> 2 -2.248418e-02 2.407886e-05 -7.244919e-04 2.249587e-02 -5.714911e-02 6.120237e-05 -1.841475e-03 5.717880e-02 > Transition dipole moment: 0 -> 3 -6.734085e-03 -5.780941e-04 -3.652408e-03 7.682590e-03 -1.711634e-02 -1.469369e-03 -9.283498e-03 1.952720e-02 > Transition dipole moment: 0 -> 4 -1.080583e+00 1.020000e-02 -1.184993e-02 1.080696e+00 -2.746568e+00 2.592581e-02 -3.011951e-02 2.746856e+00 < Energy of MO: 0 occ -1.296110e+00 -3.526923e+01 < Energy of MO: 1 occ -8.481301e-01 -2.307898e+01 < Energy of MO: 2 occ -5.675557e-01 -1.544410e+01 < Energy of MO: 3 occ -5.620045e-01 -1.529304e+01 < Energy of MO: 4 occ -5.007467e-01 -1.362612e+01 < Energy of MO: 5 occ -4.374403e-01 -1.190345e+01 < Energy of MO: 6 occ -4.308051e-01 -1.172290e+01 < Energy of MO: 7 unocc 1.406749e-01 3.827990e+00 < Energy of MO: 8 unocc 1.507387e-01 4.101843e+00 < Energy of MO: 9 unocc 1.605324e-01 4.368343e+00 < Energy of MO: 10 unocc 1.654776e-01 4.502911e+00 < Energy of MO: 11 unocc 1.799584e-01 4.896958e+00 < Energy of MO: 12 unocc 1.897717e-01 5.163993e+00 < Energy of MO: 13 unocc 1.963974e-01 5.344287e+00 > Energy of MO: 0 occ -3.509104e+00 -9.548835e+01 > Energy of MO: 1 occ -3.062417e+00 -8.333327e+01 > Energy of MO: 2 occ -2.761778e+00 -7.515241e+01 > Energy of MO: 3 occ -2.760676e+00 -7.512243e+01 > Energy of MO: 4 occ -2.666263e+00 -7.255330e+01 > Energy of MO: 5 occ -2.600778e+00 -7.077134e+01 > Energy of MO: 6 occ -2.542209e+00 -6.917757e+01 > Energy of MO: 7 unocc -2.479065e+00 -6.745934e+01 > Energy of MO: 8 unocc -2.442650e+00 -6.646842e+01 > Energy of MO: 9 unocc -2.442536e+00 -6.646532e+01 > Energy of MO: 10 unocc -2.389526e+00 -6.502282e+01 > Energy of MO: 11 unocc -2.039805e+00 -5.550637e+01 > Energy of MO: 12 unocc -1.971094e+00 -5.363662e+01 > Energy of MO: 13 unocc -1.951516e+00 -5.310387e+01 < Electronic energy(SCF): -1.229884e+01 -3.346712e+02 > Electronic energy(SCF): 3.746244e+00 1.019413e+02 < Core repulsion energy: 2.184397e+01 5.944094e+02 > Core repulsion energy: 2.180835e+01 5.934401e+02 < Total Dipole moment(SCF): 5.443769e-03 -1.373984e-02 -1.813795e-02 2.339665e-02 1.383668e-02 -3.492320e-02 -4.610209e-02 5.946837e-02 > Total Dipole moment(SCF): 6.842365e+00 -1.659892e-01 -2.413349e-02 6.844420e+00 1.739156e+01 -4.219026e-01 -6.134121e-02 1.739678e+01 < Electronic Dipole moment(SCF): 5.504455e-03 -6.141377e-03 -1.296338e-02 1.536440e-02 1.399093e-02 -1.560983e-02 -3.294964e-02 3.905243e-02 > Electronic Dipole moment(SCF): 6.847543e+00 -1.568026e-01 -1.787045e-02 6.849362e+00 1.740472e+01 -3.985524e-01 -4.542217e-02 1.740934e+01 < Core Dipole moment: -6.068681e-05 -7.598465e-03 -5.174570e-03 9.193287e-03 -1.542505e-04 -1.931338e-02 -1.315245e-02 2.336701e-02 > Core Dipole moment: -5.178736e-03 -9.186668e-03 -6.263033e-03 1.226539e-02 -1.316304e-02 -2.335019e-02 -1.591904e-02 3.117551e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.684545e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.688923e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.282800e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.726247e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.839665e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.868064e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.763561e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.254340e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -8.039834e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.553180e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 > > Davidson iter=11 > Dimension of the expansion vectors reaches to the dimension of the CIS-matrix. > Hence, we go to the Direct-CIS. > ====== DONE: Davidson-CIS ===== < Davidson for PM3/PDDG-CIS met convergence criterion(^^b > ====== START: Direct-CIS ===== < ====== DONE: Davidson-CIS ===== > ====== DONE: Direct-CIS ===== < Excitation energies: 1 2.779700e-01 7.564010e+00 6.417036e-01 (6 -> 9) < Excitation energies: 2 2.786123e-01 7.581488e+00 8.814727e-01 (6 -> 7) < Excitation energies: 3 2.832476e-01 7.707621e+00 8.987841e-01 (5 -> 7) < Excitation energies: 4 2.893191e-01 7.872836e+00 8.724856e-01 (6 -> 8) > Excitation energies: 1 -5.235164e-02 -1.424572e+00 6.000125e-04 (6 -> 7) > Excitation energies: 2 -3.206372e-02 -8.725051e-01 2.401489e-02 (6 -> 7) > Excitation energies: 3 -2.113603e-02 -5.751452e-01 1.664840e-02 (6 -> 9) > Excitation energies: 4 2.529988e-02 6.884502e-01 9.784206e-01 (6 -> 7) < Total dipole moment: 0 5.443769e-03 -1.373984e-02 -1.813795e-02 2.339665e-02 1.383668e-02 -3.492320e-02 -4.610209e-02 5.946837e-02 < Total dipole moment: 1 1.044862e-02 -9.522467e-03 5.006487e-04 1.414573e-02 2.655774e-02 -2.420370e-02 1.272522e-03 3.595486e-02 < Total dipole moment: 2 3.041936e-02 -1.507213e-02 -1.560194e-02 3.736210e-02 7.731831e-02 -3.830955e-02 -3.965617e-02 9.496502e-02 < Total dipole moment: 3 -2.213259e-02 -1.217490e-02 -2.699350e-02 3.696930e-02 -5.625544e-02 -3.094553e-02 -6.861066e-02 9.396660e-02 < Total dipole moment: 4 1.986953e-02 -2.302058e-02 -4.262333e-02 5.235927e-02 5.050331e-02 -5.851248e-02 -1.083377e-01 1.330840e-01 > Total dipole moment: 0 6.842365e+00 -1.659892e-01 -2.413349e-02 6.844420e+00 1.739156e+01 -4.219026e-01 -6.134121e-02 1.739678e+01 > Total dipole moment: 1 6.842365e+00 -1.659892e-01 -2.413348e-02 6.844421e+00 1.739156e+01 -4.219026e-01 -6.134121e-02 1.739679e+01 > Total dipole moment: 2 6.843084e+00 -1.660022e-01 -2.413304e-02 6.845139e+00 1.739339e+01 -4.219357e-01 -6.134007e-02 1.739861e+01 > Total dipole moment: 3 6.843111e+00 -1.660047e-01 -2.413726e-02 6.845166e+00 1.739346e+01 -4.219419e-01 -6.135080e-02 1.739868e+01 > Total dipole moment: 4 7.976654e+00 -1.864818e-01 -2.315915e-02 7.978867e+00 2.027464e+01 -4.739895e-01 -5.886469e-02 2.028026e+01 < Electronic dipole moment: 0 5.504455e-03 -6.141377e-03 -1.296338e-02 1.536440e-02 1.399093e-02 -1.560983e-02 -3.294964e-02 3.905243e-02 < Electronic dipole moment: 1 1.050930e-02 -1.924002e-03 5.675219e-03 1.209774e-02 2.671199e-02 -4.890325e-03 1.442497e-02 3.074939e-02 < Electronic dipole moment: 2 3.048004e-02 -7.473668e-03 -1.042737e-02 3.306991e-02 7.747256e-02 -1.899617e-02 -2.650372e-02 8.405533e-02 < Electronic dipole moment: 3 -2.207190e-02 -4.576439e-03 -2.181894e-02 3.137162e-02 -5.610119e-02 -1.163215e-02 -5.545821e-02 7.973872e-02 < Electronic dipole moment: 4 1.993022e-02 -1.542211e-02 -3.744876e-02 4.513829e-02 5.065756e-02 -3.919910e-02 -9.518528e-02 1.147301e-01 > Electronic dipole moment: 0 6.847543e+00 -1.568026e-01 -1.787045e-02 6.849362e+00 1.740472e+01 -3.985524e-01 -4.542217e-02 1.740934e+01 > Electronic dipole moment: 1 6.847544e+00 -1.568026e-01 -1.787045e-02 6.849362e+00 1.740472e+01 -3.985525e-01 -4.542217e-02 1.740935e+01 > Electronic dipole moment: 2 6.848262e+00 -1.568156e-01 -1.787000e-02 6.850081e+00 1.740655e+01 -3.985855e-01 -4.542103e-02 1.741117e+01 > Electronic dipole moment: 3 6.848289e+00 -1.568180e-01 -1.787422e-02 6.850108e+00 1.740662e+01 -3.985917e-01 -4.543176e-02 1.741124e+01 > Electronic dipole moment: 4 7.981832e+00 -1.772951e-01 -1.689611e-02 7.983819e+00 2.028780e+01 -4.506393e-01 -4.294565e-02 2.029285e+01 < Transition dipole moment: 0 -> 1 -1.726870e-01 -2.817948e-01 -3.650046e-01 4.923996e-01 -4.389265e-01 -7.162510e-01 -9.277492e-01 1.251555e+00 < Transition dipole moment: 0 -> 2 1.288256e-02 8.345982e-02 1.258394e+00 1.261225e+00 3.274420e-02 2.121337e-01 3.198520e+00 3.205714e+00 < Transition dipole moment: 0 -> 3 1.518364e-01 1.280771e+00 -1.611941e-01 1.299774e+00 3.859296e-01 3.255396e+00 -4.097146e-01 3.303696e+00 < Transition dipole moment: 0 -> 4 -1.849455e-03 1.971116e-02 3.448738e-02 3.976594e-02 -4.700846e-03 5.010078e-02 8.765819e-02 1.010749e-01 > Transition dipole moment: 0 -> 1 -6.624053e-04 1.661197e-05 2.335248e-06 6.626177e-04 -1.683667e-03 4.222341e-05 5.935608e-06 1.684206e-03 > Transition dipole moment: 0 -> 2 -2.611074e-02 -1.452730e-04 -1.667563e-04 2.611168e-02 -6.636690e-02 -3.692471e-04 -4.238522e-04 6.636928e-02 > Transition dipole moment: 0 -> 3 -1.159503e-02 -1.089430e-03 -2.838935e-03 1.198713e-02 -2.947164e-02 -2.769055e-03 -7.215854e-03 3.046824e-02 > Transition dipole moment: 0 -> 4 -1.081409e+00 2.932443e-02 -4.041637e-04 1.081807e+00 -2.748668e+00 7.453528e-02 -1.027282e-03 2.749679e+00 < Beads kinetic 3.839799e-05 1.044871e-03 < Beads harmonic 1.657381e-04 4.509999e-03 > Beads kinetic 5.571880e-02 1.516198e+00 > Beads harmonic 7.016207e-05 1.909222e-03 < (inc. core rep.) -3.606216e+01 -9.813091e+02 < Total -3.606196e+01 -9.813036e+02 < Error 1.656701e-10 4.508150e-09 > (inc. core rep.) 1.110808e+01 3.022686e+02 > Total 1.116387e+01 3.037867e+02 > Error 4.430003e-02 1.205475e+00 < Energy of MO: 0 occ -1.295211e+00 -3.524476e+01 < Energy of MO: 1 occ -8.485411e-01 -2.309016e+01 < Energy of MO: 2 occ -5.676341e-01 -1.544623e+01 < Energy of MO: 3 occ -5.617085e-01 -1.528499e+01 < Energy of MO: 4 occ -4.992556e-01 -1.358554e+01 < Energy of MO: 5 occ -4.385323e-01 -1.193317e+01 < Energy of MO: 6 occ -4.310964e-01 -1.173082e+01 < Energy of MO: 7 unocc 1.404713e-01 3.822448e+00 < Energy of MO: 8 unocc 1.504940e-01 4.095182e+00 < Energy of MO: 9 unocc 1.605754e-01 4.369513e+00 < Energy of MO: 10 unocc 1.661494e-01 4.521191e+00 < Energy of MO: 11 unocc 1.793327e-01 4.879930e+00 < Energy of MO: 12 unocc 1.897394e-01 5.163112e+00 < Energy of MO: 13 unocc 1.966479e-01 5.351104e+00 > Energy of MO: 0 occ -3.510469e+00 -9.552550e+01 > Energy of MO: 1 occ -3.062520e+00 -8.333607e+01 > Energy of MO: 2 occ -2.764114e+00 -7.521598e+01 > Energy of MO: 3 occ -2.762519e+00 -7.517257e+01 > Energy of MO: 4 occ -2.667307e+00 -7.258171e+01 > Energy of MO: 5 occ -2.601984e+00 -7.080414e+01 > Energy of MO: 6 occ -2.543628e+00 -6.921618e+01 > Energy of MO: 7 unocc -2.480431e+00 -6.749651e+01 > Energy of MO: 8 unocc -2.445241e+00 -6.653894e+01 > Energy of MO: 9 unocc -2.443269e+00 -6.648527e+01 > Energy of MO: 10 unocc -2.390565e+00 -6.505111e+01 > Energy of MO: 11 unocc -2.040782e+00 -5.553294e+01 > Energy of MO: 12 unocc -1.972177e+00 -5.366609e+01 > Energy of MO: 13 unocc -1.950996e+00 -5.308971e+01 < Electronic energy(SCF): -1.229847e+01 -3.346612e+02 > Electronic energy(SCF): 3.757606e+00 1.022505e+02 < Core repulsion energy: 2.183416e+01 5.941426e+02 > Core repulsion energy: 2.180045e+01 5.932252e+02 < Total Dipole moment(SCF): -4.132219e-02 -3.768612e-02 -9.722949e-03 5.676534e-02 -1.050306e-01 -9.578859e-02 -2.471328e-02 1.442831e-01 > Total Dipole moment(SCF): 6.804309e+00 -1.791420e-01 -2.339723e-02 6.806707e+00 1.729483e+01 -4.553337e-01 -5.946985e-02 1.730093e+01 < Electronic Dipole moment(SCF): -1.087229e-02 -8.896288e-03 2.357307e-03 1.424456e-02 -2.763461e-02 -2.261211e-02 5.991677e-03 3.620607e-02 > Electronic Dipole moment(SCF): 6.845372e+00 -1.626788e-01 -1.324822e-02 6.847317e+00 1.739920e+01 -4.134884e-01 -3.367361e-02 1.740415e+01 < Core Dipole moment: -3.044990e-02 -2.878983e-02 -1.208026e-02 4.361174e-02 -7.739595e-02 -7.317647e-02 -3.070495e-02 1.108500e-01 > Core Dipole moment: -4.106276e-02 -1.646321e-02 -1.014902e-02 4.538932e-02 -1.043712e-01 -4.184531e-02 -2.579624e-02 1.153682e-01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.699451e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.687812e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.322439e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.631348e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.880185e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.908642e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.795427e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.334588e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -7.991752e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.554927e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 > > Davidson iter=11 > Dimension of the expansion vectors reaches to the dimension of the CIS-matrix. > Hence, we go to the Direct-CIS. > ====== DONE: Davidson-CIS ===== < Davidson for PM3/PDDG-CIS met convergence criterion(^^b > ====== START: Direct-CIS ===== < ====== DONE: Davidson-CIS ===== > ====== DONE: Direct-CIS ===== < Excitation energies: 1 2.783862e-01 7.575333e+00 -6.015385e-01 (6 -> 9) < Excitation energies: 2 2.786751e-01 7.583195e+00 7.886998e-01 (6 -> 7) < Excitation energies: 3 2.840369e-01 7.729100e+00 8.977710e-01 (5 -> 7) < Excitation energies: 4 2.894050e-01 7.875175e+00 8.658042e-01 (6 -> 8) > Excitation energies: 1 -5.224185e-02 -1.421585e+00 3.688325e-04 (6 -> 7) > Excitation energies: 2 -3.291160e-02 -8.955775e-01 3.552735e-02 (6 -> 7) > Excitation energies: 3 -2.028048e-02 -5.518644e-01 3.313128e-02 (6 -> 8) > Excitation energies: 4 2.561230e-02 6.969518e-01 9.781339e-01 (6 -> 7) < Total dipole moment: 0 -4.132219e-02 -3.768612e-02 -9.722949e-03 5.676534e-02 -1.050306e-01 -9.578859e-02 -2.471328e-02 1.442831e-01 < Total dipole moment: 1 -3.879080e-02 -2.782916e-02 1.053916e-02 4.889031e-02 -9.859640e-02 -7.073468e-02 2.678787e-02 1.242668e-01 < Total dipole moment: 2 -2.860682e-02 -2.982542e-02 -3.121132e-03 4.144451e-02 -7.271131e-02 -7.580866e-02 -7.933129e-03 1.053415e-01 < Total dipole moment: 3 -1.182440e-01 -4.306619e-02 -1.909174e-02 1.272825e-01 -3.005462e-01 -1.094634e-01 -4.852636e-02 3.235198e-01 < Total dipole moment: 4 3.888519e-02 -7.262702e-02 -3.001400e-02 8.767886e-02 9.883631e-02 -1.845995e-01 -7.628799e-02 2.228575e-01 > Total dipole moment: 0 6.804309e+00 -1.791420e-01 -2.339723e-02 6.806707e+00 1.729483e+01 -4.553337e-01 -5.946985e-02 1.730093e+01 > Total dipole moment: 1 6.804309e+00 -1.791420e-01 -2.339723e-02 6.806707e+00 1.729483e+01 -4.553337e-01 -5.946985e-02 1.730093e+01 > Total dipole moment: 2 6.805794e+00 -1.791635e-01 -2.339514e-02 6.808192e+00 1.729861e+01 -4.553883e-01 -5.946452e-02 1.730470e+01 > Total dipole moment: 3 6.805775e+00 -1.791824e-01 -2.341123e-02 6.808173e+00 1.729856e+01 -4.554363e-01 -5.950543e-02 1.730465e+01 > Total dipole moment: 4 7.928204e+00 -1.954068e-01 -2.180593e-02 7.930641e+00 2.015149e+01 -4.966747e-01 -5.542516e-02 2.015768e+01 < Electronic dipole moment: 0 -1.087229e-02 -8.896288e-03 2.357307e-03 1.424456e-02 -2.763461e-02 -2.261211e-02 5.991677e-03 3.620607e-02 < Electronic dipole moment: 1 -8.340896e-03 9.606769e-04 2.261941e-02 2.412740e-02 -2.120045e-02 2.441798e-03 5.749283e-02 6.132574e-02 < Electronic dipole moment: 2 1.843080e-03 -1.035583e-03 8.959123e-03 9.205176e-03 4.684644e-03 -2.632189e-03 2.277183e-02 2.339723e-02 < Electronic dipole moment: 3 -8.779406e-02 -1.427636e-02 -7.011481e-03 8.922316e-02 -2.231503e-01 -3.628689e-02 -1.782141e-02 2.267827e-01 < Electronic dipole moment: 4 6.933509e-02 -4.383718e-02 -1.793374e-02 8.396828e-02 1.762323e-01 -1.114230e-01 -4.558304e-02 2.134261e-01 > Electronic dipole moment: 0 6.845372e+00 -1.626788e-01 -1.324822e-02 6.847317e+00 1.739920e+01 -4.134884e-01 -3.367361e-02 1.740415e+01 > Electronic dipole moment: 1 6.845372e+00 -1.626788e-01 -1.324822e-02 6.847317e+00 1.739920e+01 -4.134884e-01 -3.367361e-02 1.740415e+01 > Electronic dipole moment: 2 6.846856e+00 -1.627003e-01 -1.324612e-02 6.848802e+00 1.740298e+01 -4.135430e-01 -3.366829e-02 1.740792e+01 > Electronic dipole moment: 3 6.846837e+00 -1.627192e-01 -1.326222e-02 6.848784e+00 1.740293e+01 -4.135910e-01 -3.370920e-02 1.740787e+01 > Electronic dipole moment: 4 7.969266e+00 -1.789436e-01 -1.165691e-02 7.971284e+00 2.025586e+01 -4.548294e-01 -2.962892e-02 2.026099e+01 < Transition dipole moment: 0 -> 1 1.600986e-01 3.061730e-01 6.909100e-01 7.724830e-01 4.069301e-01 7.782142e-01 1.756118e+00 1.963456e+00 < Transition dipole moment: 0 -> 2 1.667249e-02 6.992651e-02 1.087102e+00 1.089477e+00 4.237725e-02 1.777355e-01 2.763139e+00 2.769174e+00 < Transition dipole moment: 0 -> 3 1.723332e-01 1.275559e+00 -2.328039e-01 1.308032e+00 4.380275e-01 3.242149e+00 -5.917286e-01 3.324686e+00 < Transition dipole moment: 0 -> 4 9.333312e-03 3.220903e-02 1.257701e-01 1.301639e-01 2.372292e-02 8.186719e-02 3.196758e-01 3.308438e-01 > Transition dipole moment: 0 -> 1 -4.095606e-04 7.180953e-06 9.698721e-07 4.096247e-04 -1.040999e-03 1.825217e-05 2.465170e-06 1.041162e-03 > Transition dipole moment: 0 -> 2 -3.940620e-02 6.579396e-04 -8.177342e-05 3.941178e-02 -1.001606e-01 1.672316e-03 -2.078474e-04 1.001748e-01 > Transition dipole moment: 0 -> 3 -1.257660e-02 5.595529e-05 -4.566470e-03 1.338008e-02 -3.196652e-02 1.422242e-04 -1.160681e-02 3.400878e-02 > Transition dipole moment: 0 -> 4 -1.086565e+00 1.946511e-02 -2.020372e-03 1.086741e+00 -2.761772e+00 4.947539e-02 -5.135274e-03 2.762220e+00 < Energy of MO: 0 occ -1.297309e+00 -3.530184e+01 < Energy of MO: 1 occ -8.478205e-01 -2.307056e+01 < Energy of MO: 2 occ -5.670775e-01 -1.543109e+01 < Energy of MO: 3 occ -5.634297e-01 -1.533183e+01 < Energy of MO: 4 occ -5.010085e-01 -1.363324e+01 < Energy of MO: 5 occ -4.362251e-01 -1.187038e+01 < Energy of MO: 6 occ -4.318159e-01 -1.175040e+01 < Energy of MO: 7 unocc 1.407323e-01 3.829550e+00 < Energy of MO: 8 unocc 1.507094e-01 4.101045e+00 < Energy of MO: 9 unocc 1.614897e-01 4.394395e+00 < Energy of MO: 10 unocc 1.651114e-01 4.492945e+00 < Energy of MO: 11 unocc 1.794643e-01 4.883510e+00 < Energy of MO: 12 unocc 1.913540e-01 5.207050e+00 < Energy of MO: 13 unocc 1.954195e-01 5.317679e+00 > Energy of MO: 0 occ -3.506586e+00 -9.541982e+01 > Energy of MO: 1 occ -3.057554e+00 -8.320094e+01 > Energy of MO: 2 occ -2.760767e+00 -7.512489e+01 > Energy of MO: 3 occ -2.757022e+00 -7.502298e+01 > Energy of MO: 4 occ -2.662453e+00 -7.244960e+01 > Energy of MO: 5 occ -2.596638e+00 -7.065869e+01 > Energy of MO: 6 occ -2.540397e+00 -6.912829e+01 > Energy of MO: 7 unocc -2.476497e+00 -6.738944e+01 > Energy of MO: 8 unocc -2.441629e+00 -6.644065e+01 > Energy of MO: 9 unocc -2.438338e+00 -6.635109e+01 > Energy of MO: 10 unocc -2.385536e+00 -6.491427e+01 > Energy of MO: 11 unocc -2.033236e+00 -5.532761e+01 > Energy of MO: 12 unocc -1.963775e+00 -5.343747e+01 > Energy of MO: 13 unocc -1.948276e+00 -5.301572e+01 < Electronic energy(SCF): -1.229899e+01 -3.346753e+02 > Electronic energy(SCF): 3.709298e+00 1.009360e+02 < Core repulsion energy: 2.185776e+01 5.947848e+02 > Core repulsion energy: 2.180733e+01 5.934124e+02 < Total Dipole moment(SCF): -2.900472e-02 -3.817842e-02 -3.152648e-02 5.738279e-02 -7.372267e-02 -9.703988e-02 -8.013233e-02 1.458525e-01 > Total Dipole moment(SCF): 6.800527e+00 -1.331006e-01 -4.056442e-02 6.801950e+00 1.728522e+01 -3.383080e-01 -1.031045e-01 1.728884e+01 < Electronic Dipole moment(SCF): 3.342589e-02 -1.875322e-02 2.596722e-02 4.629546e-02 8.496016e-02 -4.766594e-02 6.600211e-02 1.176714e-01 > Electronic Dipole moment(SCF): 6.850249e+00 -1.242323e-01 -1.463953e-03 6.851376e+00 1.741160e+01 -3.157670e-01 -3.720999e-03 1.741446e+01 < Core Dipole moment: -6.243062e-02 -1.942520e-02 -5.749370e-02 8.706575e-02 -1.586828e-01 -4.937395e-02 -1.461344e-01 2.212991e-01 > Core Dipole moment: -4.972261e-02 -8.868286e-03 -3.910047e-02 6.387355e-02 -1.263823e-01 -2.254094e-02 -9.938350e-02 1.623504e-01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.706790e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.667408e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.069850e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.662572e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.915146e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.911006e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.974818e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.208590e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -8.157965e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.552557e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 > > Davidson iter=10 > > Davidson iter=11 > Dimension of the expansion vectors reaches to the dimension of the CIS-matrix. > Hence, we go to the Direct-CIS. > ====== DONE: Davidson-CIS ===== < Davidson for PM3/PDDG-CIS met convergence criterion(^^b > ====== START: Direct-CIS ===== < ====== DONE: Davidson-CIS ===== > ====== DONE: Direct-CIS ===== < Excitation energies: 1 2.777742e-01 7.558680e+00 -6.164600e-01 (6 -> 9) < Excitation energies: 2 2.792119e-01 7.597804e+00 8.899875e-01 (6 -> 7) < Excitation energies: 3 2.824961e-01 7.687171e+00 8.885910e-01 (5 -> 7) < Excitation energies: 4 2.906535e-01 7.909148e+00 8.426603e-01 (6 -> 8) > Excitation energies: 1 -5.223275e-02 -1.421337e+00 7.719129e-03 (6 -> 7) > Excitation energies: 2 -3.345863e-02 -9.104629e-01 2.092735e-02 (6 -> 7) > Excitation energies: 3 -1.994574e-02 -5.427557e-01 2.735386e-02 (6 -> 8) > Excitation energies: 4 2.503258e-02 6.811766e-01 9.788102e-01 (6 -> 7) < Total dipole moment: 0 -2.900472e-02 -3.817842e-02 -3.152648e-02 5.738279e-02 -7.372267e-02 -9.703988e-02 -8.013233e-02 1.458525e-01 < Total dipole moment: 1 -2.428844e-02 -2.294134e-02 1.590163e-02 3.700129e-02 -6.173506e-02 -5.831109e-02 4.041792e-02 9.404791e-02 < Total dipole moment: 2 -2.193337e-02 -3.694548e-02 -1.561684e-02 4.571572e-02 -5.574908e-02 -9.390606e-02 -3.969406e-02 1.161978e-01 < Total dipole moment: 3 -1.045491e-01 -4.925856e-02 -4.959824e-02 1.257653e-01 -2.657373e-01 -1.252028e-01 -1.260662e-01 3.196635e-01 < Total dipole moment: 4 9.041727e-02 -7.022216e-02 -9.197840e-02 1.468552e-01 2.298178e-01 -1.784870e-01 -2.337858e-01 3.732688e-01 > Total dipole moment: 0 6.800527e+00 -1.331006e-01 -4.056442e-02 6.801950e+00 1.728522e+01 -3.383080e-01 -1.031045e-01 1.728884e+01 > Total dipole moment: 1 6.800598e+00 -1.331010e-01 -4.056375e-02 6.802021e+00 1.728540e+01 -3.383091e-01 -1.031028e-01 1.728902e+01 > Total dipole moment: 2 6.801068e+00 -1.331044e-01 -4.055956e-02 6.802492e+00 1.728659e+01 -3.383176e-01 -1.030921e-01 1.729021e+01 > Total dipole moment: 3 6.801459e+00 -1.331210e-01 -4.056869e-02 6.802883e+00 1.728759e+01 -3.383598e-01 -1.031153e-01 1.729121e+01 > Total dipole moment: 4 7.945732e+00 -1.404860e-01 -2.972113e-02 7.947030e+00 2.019604e+01 -3.570798e-01 -7.554359e-02 2.019934e+01 < Electronic dipole moment: 0 3.342589e-02 -1.875322e-02 2.596722e-02 4.629546e-02 8.496016e-02 -4.766594e-02 6.600211e-02 1.176714e-01 < Electronic dipole moment: 1 3.814218e-02 -3.516142e-03 7.339533e-02 8.278927e-02 9.694776e-02 -8.937144e-03 1.865524e-01 2.104294e-01 < Electronic dipole moment: 2 4.049724e-02 -1.752028e-02 4.187686e-02 6.083304e-02 1.029337e-01 -4.453211e-02 1.064404e-01 1.546222e-01 < Electronic dipole moment: 3 -4.211845e-02 -2.983335e-02 7.895454e-03 5.221428e-02 -1.070545e-01 -7.582884e-02 2.006825e-02 1.327155e-01 < Electronic dipole moment: 4 1.528479e-01 -5.079695e-02 -3.448470e-02 1.647179e-01 3.885007e-01 -1.291130e-01 -8.765139e-02 4.186713e-01 > Electronic dipole moment: 0 6.850249e+00 -1.242323e-01 -1.463953e-03 6.851376e+00 1.741160e+01 -3.157670e-01 -3.720999e-03 1.741446e+01 > Electronic dipole moment: 1 6.850320e+00 -1.242327e-01 -1.463279e-03 6.851447e+00 1.741178e+01 -3.157682e-01 -3.719284e-03 1.741464e+01 > Electronic dipole moment: 2 6.850791e+00 -1.242361e-01 -1.459096e-03 6.851917e+00 1.741298e+01 -3.157766e-01 -3.708653e-03 1.741584e+01 > Electronic dipole moment: 3 6.851182e+00 -1.242527e-01 -1.468220e-03 6.852309e+00 1.741397e+01 -3.158188e-01 -3.731844e-03 1.741683e+01 > Electronic dipole moment: 4 7.995455e+00 -1.316177e-01 9.379340e-03 7.996544e+00 2.032242e+01 -3.345389e-01 2.383991e-02 2.032519e+01 < Transition dipole moment: 0 -> 1 -1.736796e-01 -2.567351e-01 -2.781720e-01 4.164819e-01 -4.414496e-01 -6.525556e-01 -7.070429e-01 1.058592e+00 < Transition dipole moment: 0 -> 2 1.364464e-03 -1.424202e-01 -1.267792e+00 1.275768e+00 3.468122e-03 -3.619961e-01 -3.222407e+00 3.242678e+00 < Transition dipole moment: 0 -> 3 8.219233e-02 1.278509e+00 -2.125885e-01 1.298667e+00 2.089121e-01 3.249647e+00 -5.403461e-01 3.300882e+00 < Transition dipole moment: 0 -> 4 1.067187e-03 -1.092601e-01 -1.460021e-01 1.823610e-01 2.712519e-03 -2.777116e-01 -3.711004e-01 4.635155e-01 > Transition dipole moment: 0 -> 1 -8.487985e-03 7.708614e-05 -7.267040e-05 8.488646e-03 -2.157431e-02 1.959335e-04 -1.847098e-04 2.157599e-02 > Transition dipole moment: 0 -> 2 -2.295714e-02 3.117891e-05 -7.228834e-04 2.296854e-02 -5.835125e-02 7.924890e-05 -1.837387e-03 5.838022e-02 > Transition dipole moment: 0 -> 3 -6.829864e-03 -5.995094e-04 -3.827166e-03 7.851984e-03 -1.735979e-02 -1.523801e-03 -9.727687e-03 1.995776e-02 > Transition dipole moment: 0 -> 4 -1.076435e+00 1.020868e-02 -1.179903e-02 1.076549e+00 -2.736027e+00 2.594788e-02 -2.999015e-02 2.736314e+00 < Energy of MO: 0 occ -1.296100e+00 -3.526897e+01 < Energy of MO: 1 occ -8.481262e-01 -2.307887e+01 < Energy of MO: 2 occ -5.675470e-01 -1.544386e+01 < Energy of MO: 3 occ -5.620012e-01 -1.529295e+01 < Energy of MO: 4 occ -5.007589e-01 -1.362645e+01 < Energy of MO: 5 occ -4.374298e-01 -1.190317e+01 < Energy of MO: 6 occ -4.307999e-01 -1.172276e+01 < Energy of MO: 7 unocc 1.406726e-01 3.827927e+00 < Energy of MO: 8 unocc 1.507399e-01 4.101875e+00 < Energy of MO: 9 unocc 1.605289e-01 4.368248e+00 < Energy of MO: 10 unocc 1.654707e-01 4.502724e+00 < Energy of MO: 11 unocc 1.799618e-01 4.897050e+00 < Energy of MO: 12 unocc 1.897731e-01 5.164029e+00 < Energy of MO: 13 unocc 1.963898e-01 5.344082e+00 > Energy of MO: 0 occ -3.504811e+00 -9.537153e+01 > Energy of MO: 1 occ -3.059163e+00 -8.324471e+01 > Energy of MO: 2 occ -2.758816e+00 -7.507181e+01 > Energy of MO: 3 occ -2.757717e+00 -7.504191e+01 > Energy of MO: 4 occ -2.663241e+00 -7.247107e+01 > Energy of MO: 5 occ -2.597695e+00 -7.068744e+01 > Energy of MO: 6 occ -2.539354e+00 -6.909989e+01 > Energy of MO: 7 unocc -2.476381e+00 -6.738630e+01 > Energy of MO: 8 unocc -2.439701e+00 -6.638816e+01 > Energy of MO: 9 unocc -2.439579e+00 -6.638486e+01 > Energy of MO: 10 unocc -2.386325e+00 -6.493572e+01 > Energy of MO: 11 unocc -2.036392e+00 -5.541349e+01 > Energy of MO: 12 unocc -1.967729e+00 -5.354507e+01 > Energy of MO: 13 unocc -1.948067e+00 -5.301001e+01 < Electronic energy(SCF): -1.229884e+01 -3.346713e+02 > Electronic energy(SCF): 3.720123e+00 1.012305e+02 < Core repulsion energy: 2.184382e+01 5.944055e+02 > Core repulsion energy: 2.178751e+01 5.928729e+02 < Total Dipole moment(SCF): 5.408556e-03 -1.371468e-02 -1.811334e-02 2.335461e-02 1.374718e-02 -3.485924e-02 -4.603952e-02 5.936151e-02 > Total Dipole moment(SCF): 6.857481e+00 -1.667483e-01 -2.429338e-02 6.859552e+00 1.742998e+01 -4.238321e-01 -6.174763e-02 1.743524e+01 < Electronic Dipole moment(SCF): 5.488067e-03 -6.136251e-03 -1.294422e-02 1.534032e-02 1.394928e-02 -1.559680e-02 -3.290093e-02 3.899120e-02 > Electronic Dipole moment(SCF): 6.864004e+00 -1.574006e-01 -1.803434e-02 6.865832e+00 1.744656e+01 -4.000726e-01 -4.583872e-02 1.745121e+01 < Core Dipole moment: -7.951162e-05 -7.578428e-03 -5.169116e-03 9.173803e-03 -2.020984e-04 -1.926245e-02 -1.313859e-02 2.331749e-02 > Core Dipole moment: -6.522852e-03 -9.347686e-03 -6.259044e-03 1.300394e-02 -1.657944e-02 -2.375945e-02 -1.590891e-02 3.305273e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.684462e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.688819e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.282505e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.725837e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.839435e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.867802e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.763232e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.253998e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -8.118050e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.555701e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 > > Davidson iter=11 > Dimension of the expansion vectors reaches to the dimension of the CIS-matrix. > Hence, we go to the Direct-CIS. > ====== DONE: Davidson-CIS ===== < Davidson for PM3/PDDG-CIS met convergence criterion(^^b > ====== START: Direct-CIS ===== < ====== DONE: Davidson-CIS ===== > ====== DONE: Direct-CIS ===== < Excitation energies: 1 2.779646e-01 7.563863e+00 6.415401e-01 (6 -> 9) < Excitation energies: 2 2.786080e-01 7.581369e+00 8.810569e-01 (6 -> 7) < Excitation energies: 3 2.832393e-01 7.707395e+00 8.988240e-01 (5 -> 7) < Excitation energies: 4 2.893171e-01 7.872782e+00 8.724780e-01 (6 -> 8) > Excitation energies: 1 -5.222262e-02 -1.421061e+00 5.941722e-04 (6 -> 7) > Excitation energies: 2 -3.153650e-02 -8.581587e-01 2.449118e-02 (6 -> 7) > Excitation energies: 3 -2.145063e-02 -5.837060e-01 1.845638e-02 (6 -> 9) > Excitation energies: 4 2.504534e-02 6.815238e-01 9.785808e-01 (6 -> 7) < Total dipole moment: 0 5.408556e-03 -1.371468e-02 -1.811334e-02 2.335461e-02 1.374718e-02 -3.485924e-02 -4.603952e-02 5.936151e-02 < Total dipole moment: 1 1.042321e-02 -9.503508e-03 5.013968e-04 1.411423e-02 2.649316e-02 -2.415551e-02 1.274424e-03 3.587479e-02 < Total dipole moment: 2 3.034497e-02 -1.504012e-02 -1.557483e-02 3.727731e-02 7.712924e-02 -3.822817e-02 -3.958728e-02 9.474949e-02 < Total dipole moment: 3 -2.217467e-02 -1.216175e-02 -2.695975e-02 3.696555e-02 -5.636241e-02 -3.091208e-02 -6.852485e-02 9.395708e-02 < Total dipole moment: 4 1.987989e-02 -2.297479e-02 -4.256231e-02 5.229341e-02 5.052964e-02 -5.839609e-02 -1.081826e-01 1.329166e-01 > Total dipole moment: 0 6.857481e+00 -1.667483e-01 -2.429338e-02 6.859552e+00 1.742998e+01 -4.238321e-01 -6.174763e-02 1.743524e+01 > Total dipole moment: 1 6.857482e+00 -1.667483e-01 -2.429338e-02 6.859552e+00 1.742998e+01 -4.238321e-01 -6.174763e-02 1.743525e+01 > Total dipole moment: 2 6.858233e+00 -1.667621e-01 -2.429296e-02 6.860304e+00 1.743189e+01 -4.238671e-01 -6.174657e-02 1.743716e+01 > Total dipole moment: 3 6.858315e+00 -1.667659e-01 -2.429786e-02 6.860385e+00 1.743210e+01 -4.238767e-01 -6.175902e-02 1.743736e+01 > Total dipole moment: 4 7.999229e+00 -1.876581e-01 -2.339963e-02 8.001464e+00 2.033202e+01 -4.769794e-01 -5.947595e-02 2.033770e+01 < Electronic dipole moment: 0 5.488067e-03 -6.136251e-03 -1.294422e-02 1.534032e-02 1.394928e-02 -1.559680e-02 -3.290093e-02 3.899120e-02 < Electronic dipole moment: 1 1.050272e-02 -1.925080e-03 5.670513e-03 1.208999e-02 2.669526e-02 -4.893066e-03 1.441301e-02 3.072969e-02 < Electronic dipole moment: 2 3.042448e-02 -7.461689e-03 -1.040572e-02 3.300917e-02 7.733134e-02 -1.896573e-02 -2.644870e-02 8.390095e-02 < Electronic dipole moment: 3 -2.209516e-02 -4.583318e-03 -2.179063e-02 3.136932e-02 -5.616031e-02 -1.164963e-02 -5.538627e-02 7.973289e-02 < Electronic dipole moment: 4 1.995940e-02 -1.539636e-02 -3.739319e-02 4.509630e-02 5.073174e-02 -3.913365e-02 -9.504403e-02 1.146234e-01 > Electronic dipole moment: 0 6.864004e+00 -1.574006e-01 -1.803434e-02 6.865832e+00 1.744656e+01 -4.000726e-01 -4.583872e-02 1.745121e+01 > Electronic dipole moment: 1 6.864005e+00 -1.574007e-01 -1.803434e-02 6.865833e+00 1.744656e+01 -4.000726e-01 -4.583872e-02 1.745121e+01 > Electronic dipole moment: 2 6.864756e+00 -1.574144e-01 -1.803392e-02 6.866584e+00 1.744847e+01 -4.001077e-01 -4.583766e-02 1.745312e+01 > Electronic dipole moment: 3 6.864838e+00 -1.574182e-01 -1.803882e-02 6.866666e+00 1.744868e+01 -4.001172e-01 -4.585011e-02 1.745333e+01 > Electronic dipole moment: 4 8.005752e+00 -1.783104e-01 -1.714059e-02 8.007756e+00 2.034860e+01 -4.532199e-01 -4.356704e-02 2.035369e+01 < Transition dipole moment: 0 -> 1 -1.729475e-01 -2.816074e-01 -3.670672e-01 4.939149e-01 -4.395888e-01 -7.157749e-01 -9.329921e-01 1.255407e+00 < Transition dipole moment: 0 -> 2 1.251374e-02 8.349994e-02 1.257743e+00 1.260574e+00 3.180677e-02 2.122357e-01 3.196865e+00 3.204060e+00 < Transition dipole moment: 0 -> 3 1.515786e-01 1.280894e+00 -1.615528e-01 1.299909e+00 3.852744e-01 3.255708e+00 -4.106263e-01 3.304041e+00 < Transition dipole moment: 0 -> 4 -1.848757e-03 1.967604e-02 3.451878e-02 3.977575e-02 -4.699072e-03 5.001151e-02 8.773800e-02 1.010999e-01 > Transition dipole moment: 0 -> 1 -6.533584e-04 1.642443e-05 2.334851e-06 6.535690e-04 -1.660672e-03 4.174674e-05 5.934601e-06 1.661207e-03 > Transition dipole moment: 0 -> 2 -2.652620e-02 -1.409534e-04 -1.612850e-04 2.652706e-02 -6.742288e-02 -3.582680e-04 -4.099457e-04 6.742508e-02 > Transition dipole moment: 0 -> 3 -1.141458e-02 -1.069390e-03 -3.050408e-03 1.186344e-02 -2.901298e-02 -2.718120e-03 -7.753365e-03 3.015387e-02 > Transition dipole moment: 0 -> 4 -1.077280e+00 2.924233e-02 -2.997523e-04 1.077677e+00 -2.738174e+00 7.432660e-02 -7.618945e-04 2.739183e+00 < Beads kinetic 6.825489e-05 1.857325e-03 < Beads harmonic 1.654776e-04 4.502911e-03 > Beads kinetic 9.882047e-02 2.689063e+00 > Beads harmonic 7.016489e-05 1.909299e-03 < (inc. core rep.) -3.606219e+01 -9.813099e+02 < Total -3.606196e+01 -9.813036e+02 < Error 3.619363e-10 9.848866e-09 > (inc. core rep.) 1.103033e+01 3.001530e+02 > Total 1.112922e+01 3.028440e+02 > Error 7.894549e-02 2.148233e+00 < Energy of MO: 0 occ -1.295197e+00 -3.524440e+01 < Energy of MO: 1 occ -8.485358e-01 -2.309002e+01 < Energy of MO: 2 occ -5.676256e-01 -1.544600e+01 < Energy of MO: 3 occ -5.616999e-01 -1.528475e+01 < Energy of MO: 4 occ -4.992739e-01 -1.358604e+01 < Energy of MO: 5 occ -4.385205e-01 -1.193284e+01 < Energy of MO: 6 occ -4.310856e-01 -1.173053e+01 < Energy of MO: 7 unocc 1.404684e-01 3.822370e+00 < Energy of MO: 8 unocc 1.504955e-01 4.095225e+00 < Energy of MO: 9 unocc 1.605672e-01 4.369292e+00 < Energy of MO: 10 unocc 1.661427e-01 4.521010e+00 < Energy of MO: 11 unocc 1.793381e-01 4.880077e+00 < Energy of MO: 12 unocc 1.897379e-01 5.163072e+00 < Energy of MO: 13 unocc 1.966401e-01 5.350892e+00 > Energy of MO: 0 occ -3.504935e+00 -9.537490e+01 > Energy of MO: 1 occ -3.058331e+00 -8.322209e+01 > Energy of MO: 2 occ -2.760298e+00 -7.511214e+01 > Energy of MO: 3 occ -2.758711e+00 -7.506896e+01 > Energy of MO: 4 occ -2.663423e+00 -7.247600e+01 > Energy of MO: 5 occ -2.598009e+00 -7.069600e+01 > Energy of MO: 6 occ -2.539947e+00 -6.911603e+01 > Energy of MO: 7 unocc -2.476982e+00 -6.740265e+01 > Energy of MO: 8 unocc -2.441439e+00 -6.643546e+01 > Energy of MO: 9 unocc -2.439470e+00 -6.638189e+01 > Energy of MO: 10 unocc -2.386441e+00 -6.493889e+01 > Energy of MO: 11 unocc -2.036383e+00 -5.541324e+01 > Energy of MO: 12 unocc -1.967841e+00 -5.354811e+01 > Energy of MO: 13 unocc -1.946566e+00 -5.296917e+01 < Electronic energy(SCF): -1.229848e+01 -3.346614e+02 > Electronic energy(SCF): 3.724001e+00 1.013360e+02 < Core repulsion energy: 2.183397e+01 5.941372e+02 > Core repulsion energy: 2.177359e+01 5.924944e+02 < Total Dipole moment(SCF): -4.124248e-02 -3.758600e-02 -9.741358e-03 5.664401e-02 -1.048279e-01 -9.553411e-02 -2.476007e-02 1.439747e-01 > Total Dipole moment(SCF): 6.823878e+00 -1.798954e-01 -2.362608e-02 6.826290e+00 1.734457e+01 -4.572485e-01 -6.005151e-02 1.735070e+01 < Electronic Dipole moment(SCF): -1.079796e-02 -8.859110e-03 2.393449e-03 1.417068e-02 -2.744567e-02 -2.251762e-02 6.083542e-03 3.601829e-02 > Electronic Dipole moment(SCF): 6.866701e+00 -1.632663e-01 -1.350989e-02 6.868655e+00 1.745342e+01 -4.149816e-01 -3.433872e-02 1.745838e+01 < Core Dipole moment: -3.044452e-02 -2.872689e-02 -1.213481e-02 4.358161e-02 -7.738227e-02 -7.301649e-02 -3.084361e-02 1.107734e-01 > Core Dipole moment: -4.282237e-02 -1.662906e-02 -1.011619e-02 4.703848e-02 -1.088436e-01 -4.226687e-02 -2.571279e-02 1.195599e-01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.699319e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.687660e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.322246e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.630490e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.879850e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.908227e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.794798e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.334187e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -8.092790e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.558213e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 > > Davidson iter=11 > Dimension of the expansion vectors reaches to the dimension of the CIS-matrix. > Hence, we go to the Direct-CIS. > ====== DONE: Davidson-CIS ===== < Davidson for PM3/PDDG-CIS met convergence criterion(^^b > ====== START: Direct-CIS ===== < ====== DONE: Davidson-CIS ===== > ====== DONE: Direct-CIS ===== < Excitation energies: 1 2.783756e-01 7.575045e+00 -5.994748e-01 (6 -> 9) < Excitation energies: 2 2.786693e-01 7.583039e+00 7.845725e-01 (6 -> 7) < Excitation energies: 3 2.840277e-01 7.728848e+00 8.978090e-01 (5 -> 7) < Excitation energies: 4 2.893993e-01 7.875020e+00 8.657910e-01 (6 -> 8) > Excitation energies: 1 -5.207557e-02 -1.417060e+00 3.900705e-04 (6 -> 7) > Excitation energies: 2 -3.223349e-02 -8.771248e-01 3.630748e-02 (6 -> 7) > Excitation energies: 3 -2.069175e-02 -5.630556e-01 3.506362e-02 (6 -> 8) > Excitation energies: 4 2.527962e-02 6.878990e-01 9.783203e-01 (6 -> 7) < Total dipole moment: 0 -4.124248e-02 -3.758600e-02 -9.741358e-03 5.664401e-02 -1.048279e-01 -9.553411e-02 -2.476007e-02 1.439747e-01 < Total dipole moment: 1 -3.862532e-02 -2.788585e-02 1.052047e-02 4.878746e-02 -9.817579e-02 -7.087878e-02 2.674037e-02 1.240054e-01 < Total dipole moment: 2 -2.853856e-02 -2.953106e-02 -3.083386e-03 4.118301e-02 -7.253780e-02 -7.506049e-02 -7.837187e-03 1.046768e-01 < Total dipole moment: 3 -1.180838e-01 -4.295822e-02 -1.913789e-02 1.271041e-01 -3.001392e-01 -1.091889e-01 -4.864369e-02 3.230665e-01 < Total dipole moment: 4 3.891052e-02 -7.250023e-02 -3.010680e-02 8.761696e-02 9.890070e-02 -1.842772e-01 -7.652387e-02 2.227001e-01 > Total dipole moment: 0 6.823878e+00 -1.798954e-01 -2.362608e-02 6.826290e+00 1.734457e+01 -4.572485e-01 -6.005151e-02 1.735070e+01 > Total dipole moment: 1 6.823879e+00 -1.798954e-01 -2.362608e-02 6.826290e+00 1.734457e+01 -4.572485e-01 -6.005151e-02 1.735070e+01 > Total dipole moment: 2 6.825442e+00 -1.799183e-01 -2.362400e-02 6.827854e+00 1.734855e+01 -4.573068e-01 -6.004624e-02 1.735468e+01 > Total dipole moment: 3 6.825500e+00 -1.799404e-01 -2.364196e-02 6.827912e+00 1.734869e+01 -4.573629e-01 -6.009188e-02 1.735483e+01 > Total dipole moment: 4 7.957461e+00 -1.965394e-01 -2.211697e-02 7.959919e+00 2.022585e+01 -4.995535e-01 -5.621574e-02 2.023210e+01 < Electronic dipole moment: 0 -1.079796e-02 -8.859110e-03 2.393449e-03 1.417068e-02 -2.744567e-02 -2.251762e-02 6.083542e-03 3.601829e-02 < Electronic dipole moment: 1 -8.180801e-03 8.410389e-04 2.265528e-02 2.410175e-02 -2.079353e-02 2.137708e-03 5.758398e-02 6.126056e-02 < Electronic dipole moment: 2 1.905960e-03 -8.041720e-04 9.051421e-03 9.284805e-03 4.844468e-03 -2.044002e-03 2.300642e-02 2.359962e-02 < Electronic dipole moment: 3 -8.763929e-02 -1.423133e-02 -7.003087e-03 8.906300e-02 -2.227569e-01 -3.617244e-02 -1.780008e-02 2.263756e-01 < Electronic dipole moment: 4 6.935504e-02 -4.377334e-02 -1.797199e-02 8.395963e-02 1.762830e-01 -1.112608e-01 -4.568026e-02 2.134041e-01 > Electronic dipole moment: 0 6.866701e+00 -1.632663e-01 -1.350989e-02 6.868655e+00 1.745342e+01 -4.149816e-01 -3.433872e-02 1.745838e+01 > Electronic dipole moment: 1 6.866701e+00 -1.632663e-01 -1.350989e-02 6.868655e+00 1.745342e+01 -4.149816e-01 -3.433872e-02 1.745838e+01 > Electronic dipole moment: 2 6.868264e+00 -1.632892e-01 -1.350782e-02 6.870218e+00 1.745739e+01 -4.150399e-01 -3.433345e-02 1.746236e+01 > Electronic dipole moment: 3 6.868322e+00 -1.633113e-01 -1.352577e-02 6.870277e+00 1.745754e+01 -4.150960e-01 -3.437909e-02 1.746251e+01 > Electronic dipole moment: 4 8.000283e+00 -1.799104e-01 -1.200078e-02 8.002315e+00 2.033470e+01 -4.572867e-01 -3.050295e-02 2.033986e+01 < Transition dipole moment: 0 -> 1 1.605621e-01 3.067574e-01 7.004212e-01 7.813259e-01 4.081083e-01 7.796997e-01 1.780293e+00 1.985933e+00 < Transition dipole moment: 0 -> 2 1.501569e-02 6.808566e-02 1.080879e+00 1.083126e+00 3.816609e-02 1.730565e-01 2.747322e+00 2.753031e+00 < Transition dipole moment: 0 -> 3 1.719313e-01 1.275647e+00 -2.334220e-01 1.308175e+00 4.370058e-01 3.242371e+00 -5.932998e-01 3.325049e+00 < Transition dipole moment: 0 -> 4 9.302770e-03 3.227554e-02 1.256698e-01 1.300813e-01 2.364529e-02 8.203626e-02 3.194208e-01 3.306338e-01 > Transition dipole moment: 0 -> 1 -4.309409e-04 7.583646e-06 1.048446e-06 4.310089e-04 -1.095343e-03 1.927571e-05 2.664884e-06 1.095516e-03 > Transition dipole moment: 0 -> 2 -4.006514e-02 6.706113e-04 -8.181879e-05 4.007083e-02 -1.018354e-01 1.704524e-03 -2.079627e-04 1.018499e-01 > Transition dipole moment: 0 -> 3 -1.220154e-02 5.350625e-05 -4.767053e-03 1.309982e-02 -3.101323e-02 1.359993e-04 -1.211664e-02 3.329643e-02 > Transition dipole moment: 0 -> 4 -1.081241e+00 1.943826e-02 -1.872281e-03 1.081418e+00 -2.748242e+00 4.940714e-02 -4.758866e-03 2.748690e+00 < Energy of MO: 0 occ -1.297294e+00 -3.530145e+01 < Energy of MO: 1 occ -8.478157e-01 -2.307042e+01 < Energy of MO: 2 occ -5.670684e-01 -1.543084e+01 < Energy of MO: 3 occ -5.634219e-01 -1.533161e+01 < Energy of MO: 4 occ -5.010242e-01 -1.363367e+01 < Energy of MO: 5 occ -4.362137e-01 -1.187008e+01 < Energy of MO: 6 occ -4.318066e-01 -1.175015e+01 < Energy of MO: 7 unocc 1.407295e-01 3.829476e+00 < Energy of MO: 8 unocc 1.507103e-01 4.101069e+00 < Energy of MO: 9 unocc 1.614821e-01 4.394187e+00 < Energy of MO: 10 unocc 1.651016e-01 4.492680e+00 < Energy of MO: 11 unocc 1.794722e-01 4.883726e+00 < Energy of MO: 12 unocc 1.913514e-01 5.206977e+00 < Energy of MO: 13 unocc 1.954129e-01 5.317497e+00 > Energy of MO: 0 occ -3.501090e+00 -9.527028e+01 > Energy of MO: 1 occ -3.053407e+00 -8.308810e+01 > Energy of MO: 2 occ -2.756973e+00 -7.502164e+01 > Energy of MO: 3 occ -2.753244e+00 -7.492019e+01 > Energy of MO: 4 occ -2.658605e+00 -7.234490e+01 > Energy of MO: 5 occ -2.592712e+00 -7.055185e+01 > Energy of MO: 6 occ -2.536746e+00 -6.902893e+01 > Energy of MO: 7 unocc -2.473072e+00 -6.729626e+01 > Energy of MO: 8 unocc -2.437854e+00 -6.633792e+01 > Energy of MO: 9 unocc -2.434568e+00 -6.624849e+01 > Energy of MO: 10 unocc -2.381461e+00 -6.480336e+01 > Energy of MO: 11 unocc -2.028892e+00 -5.520941e+01 > Energy of MO: 12 unocc -1.959493e+00 -5.332096e+01 > Energy of MO: 13 unocc -1.943907e+00 -5.289682e+01 < Electronic energy(SCF): -1.229900e+01 -3.346754e+02 > Electronic energy(SCF): 3.676079e+00 1.000320e+02 < Core repulsion energy: 2.185756e+01 5.947791e+02 > Core repulsion energy: 2.178055e+01 5.926838e+02 < Total Dipole moment(SCF): -2.889939e-02 -3.809244e-02 -3.145132e-02 5.723106e-02 -7.345493e-02 -9.682135e-02 -7.994129e-02 1.454669e-01 > Total Dipole moment(SCF): 6.819801e+00 -1.336727e-01 -4.031091e-02 6.821230e+00 1.733421e+01 -3.397622e-01 -1.024601e-01 1.733784e+01 < Electronic Dipole moment(SCF): 3.347680e-02 -1.871511e-02 2.601300e-02 4.634251e-02 8.508956e-02 -4.756909e-02 6.611846e-02 1.177909e-01 > Electronic Dipole moment(SCF): 6.871272e+00 -1.246639e-01 -1.197505e-03 6.872403e+00 1.746504e+01 -3.168642e-01 -3.043754e-03 1.746791e+01 < Core Dipole moment: -6.237619e-02 -1.937733e-02 -5.746432e-02 8.699665e-02 -1.585445e-01 -4.925226e-02 -1.460598e-01 2.211235e-01 > Core Dipole moment: -5.147108e-02 -9.008800e-03 -3.911341e-02 6.527089e-02 -1.308265e-01 -2.289809e-02 -9.941638e-02 1.659021e-01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.706655e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.667300e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.069616e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.662001e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.914868e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.910573e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.974386e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.208107e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -8.257777e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.555836e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 > Davidson iter=10 > > Davidson iter=11 > Dimension of the expansion vectors reaches to the dimension of the CIS-matrix. > Hence, we go to the Direct-CIS. < Davidson for PM3/PDDG-CIS met convergence criterion(^^b > ====== DONE: Davidson-CIS ===== < ====== DONE: Davidson-CIS ===== > ====== START: Direct-CIS ===== > > ====== DONE: Direct-CIS ===== < Excitation energies: 1 2.777672e-01 7.558491e+00 -6.164498e-01 (6 -> 9) < Excitation energies: 2 2.792046e-01 7.597605e+00 8.897585e-01 (6 -> 7) < Excitation energies: 3 2.824867e-01 7.686917e+00 8.886561e-01 (5 -> 7) < Excitation energies: 4 2.906478e-01 7.908993e+00 8.427050e-01 (6 -> 8) > Excitation energies: 1 -5.207123e-02 -1.416942e+00 7.725193e-03 (6 -> 7) > Excitation energies: 2 -3.275734e-02 -8.913796e-01 2.159137e-02 (6 -> 7) > Excitation energies: 3 -2.035672e-02 -5.539388e-01 2.929007e-02 (6 -> 8) > Excitation energies: 4 2.470210e-02 6.721838e-01 9.790094e-01 (6 -> 7) < Total dipole moment: 0 -2.889939e-02 -3.809244e-02 -3.145132e-02 5.723106e-02 -7.345493e-02 -9.682135e-02 -7.994129e-02 1.454669e-01 < Total dipole moment: 1 -2.418086e-02 -2.285331e-02 1.597200e-02 3.690654e-02 -6.146163e-02 -5.808734e-02 4.059678e-02 9.380709e-02 < Total dipole moment: 2 -2.172913e-02 -3.682896e-02 -1.555856e-02 4.550381e-02 -5.522995e-02 -9.360991e-02 -3.954592e-02 1.156592e-01 < Total dipole moment: 3 -1.043813e-01 -4.916282e-02 -4.950260e-02 1.255506e-01 -2.653109e-01 -1.249595e-01 -1.258231e-01 3.191178e-01 < Total dipole moment: 4 9.042339e-02 -7.012607e-02 -9.186027e-02 1.467391e-01 2.298334e-01 -1.782427e-01 -2.334856e-01 3.729737e-01 > Total dipole moment: 0 6.819801e+00 -1.336727e-01 -4.031091e-02 6.821230e+00 1.733421e+01 -3.397622e-01 -1.024601e-01 1.733784e+01 > Total dipole moment: 1 6.819873e+00 -1.336732e-01 -4.031023e-02 6.821302e+00 1.733439e+01 -3.397635e-01 -1.024584e-01 1.733802e+01 > Total dipole moment: 2 6.820381e+00 -1.336769e-01 -4.030568e-02 6.821810e+00 1.733568e+01 -3.397727e-01 -1.024468e-01 1.733932e+01 > Total dipole moment: 3 6.820869e+00 -1.336961e-01 -4.031570e-02 6.822298e+00 1.733692e+01 -3.398218e-01 -1.024723e-01 1.734056e+01 > Total dipole moment: 4 7.974251e+00 -1.413140e-01 -2.934445e-02 7.975557e+00 2.026853e+01 -3.591844e-01 -7.458616e-02 2.027185e+01 < Electronic dipole moment: 0 3.347680e-02 -1.871511e-02 2.601300e-02 4.634251e-02 8.508956e-02 -4.756909e-02 6.611846e-02 1.177909e-01 < Electronic dipole moment: 1 3.819533e-02 -3.475988e-03 7.343632e-02 8.284841e-02 9.708287e-02 -8.835081e-03 1.866565e-01 2.105797e-01 < Electronic dipole moment: 2 4.064706e-02 -1.745164e-02 4.190576e-02 6.093304e-02 1.033145e-01 -4.435765e-02 1.065138e-01 1.548764e-01 < Electronic dipole moment: 3 -4.200513e-02 -2.978549e-02 7.961715e-03 5.210562e-02 -1.067664e-01 -7.570719e-02 2.023666e-02 1.324393e-01 < Electronic dipole moment: 4 1.527996e-01 -5.074874e-02 -3.439596e-02 1.646397e-01 3.883779e-01 -1.289905e-01 -8.742582e-02 4.184724e-01 > Electronic dipole moment: 0 6.871272e+00 -1.246639e-01 -1.197505e-03 6.872403e+00 1.746504e+01 -3.168642e-01 -3.043754e-03 1.746791e+01 > Electronic dipole moment: 1 6.871344e+00 -1.246644e-01 -1.196822e-03 6.872475e+00 1.746522e+01 -3.168654e-01 -3.042018e-03 1.746809e+01 > Electronic dipole moment: 2 6.871852e+00 -1.246681e-01 -1.192268e-03 6.872983e+00 1.746651e+01 -3.168746e-01 -3.030443e-03 1.746938e+01 > Electronic dipole moment: 3 6.872340e+00 -1.246873e-01 -1.202295e-03 6.873471e+00 1.746775e+01 -3.169237e-01 -3.055930e-03 1.747063e+01 > Electronic dipole moment: 4 8.025722e+00 -1.323052e-01 9.768958e-03 8.026818e+00 2.039935e+01 -3.362863e-01 2.483022e-02 2.040214e+01 < Transition dipole moment: 0 -> 1 -1.740079e-01 -2.566696e-01 -2.795001e-01 4.174666e-01 -4.422840e-01 -6.523892e-01 -7.104186e-01 1.061094e+00 < Transition dipole moment: 0 -> 2 1.614063e-03 -1.429146e-01 -1.267423e+00 1.275456e+00 4.102540e-03 -3.632526e-01 -3.221469e+00 3.241887e+00 < Transition dipole moment: 0 -> 3 8.199984e-02 1.278553e+00 -2.132288e-01 1.298803e+00 2.084229e-01 3.249759e+00 -5.419736e-01 3.301228e+00 < Transition dipole moment: 0 -> 4 1.036227e-03 -1.092175e-01 -1.458615e-01 1.822227e-01 2.633828e-03 -2.776032e-01 -3.707430e-01 4.631639e-01 > Transition dipole moment: 0 -> 1 -8.449701e-03 7.736950e-05 -7.198305e-05 8.450362e-03 -2.147700e-02 1.966537e-04 -1.829627e-04 2.147868e-02 > Transition dipole moment: 0 -> 2 -2.356195e-02 4.031025e-05 -7.205708e-04 2.357300e-02 -5.988852e-02 1.024584e-04 -1.831509e-03 5.991660e-02 > Transition dipole moment: 0 -> 3 -6.949546e-03 -6.250952e-04 -4.039215e-03 8.062393e-03 -1.766399e-02 -1.588834e-03 -1.026666e-02 2.049256e-02 > Transition dipole moment: 0 -> 4 -1.070952e+00 1.021516e-02 -1.172494e-02 1.071065e+00 -2.722090e+00 2.596435e-02 -2.980183e-02 2.722377e+00 < Energy of MO: 0 occ -1.296088e+00 -3.526863e+01 < Energy of MO: 1 occ -8.481212e-01 -2.307874e+01 < Energy of MO: 2 occ -5.675359e-01 -1.544356e+01 < Energy of MO: 3 occ -5.619969e-01 -1.529284e+01 < Energy of MO: 4 occ -5.007747e-01 -1.362688e+01 < Energy of MO: 5 occ -4.374163e-01 -1.190280e+01 < Energy of MO: 6 occ -4.307933e-01 -1.172258e+01 < Energy of MO: 7 unocc 1.406696e-01 3.827846e+00 < Energy of MO: 8 unocc 1.507414e-01 4.101916e+00 < Energy of MO: 9 unocc 1.605244e-01 4.368125e+00 < Energy of MO: 10 unocc 1.654619e-01 4.502483e+00 < Energy of MO: 11 unocc 1.799662e-01 4.897169e+00 < Energy of MO: 12 unocc 1.897748e-01 5.164076e+00 < Energy of MO: 13 unocc 1.963801e-01 5.343818e+00 > Energy of MO: 0 occ -3.499298e+00 -9.522151e+01 > Energy of MO: 1 occ -3.054978e+00 -8.313083e+01 > Energy of MO: 2 occ -2.755006e+00 -7.496813e+01 > Energy of MO: 3 occ -2.753910e+00 -7.493830e+01 > Energy of MO: 4 occ -2.659356e+00 -7.236534e+01 > Energy of MO: 5 occ -2.593725e+00 -7.057941e+01 > Energy of MO: 6 occ -2.535682e+00 -6.899998e+01 > Energy of MO: 7 unocc -2.472926e+00 -6.729227e+01 > Energy of MO: 8 unocc -2.435908e+00 -6.628496e+01 > Energy of MO: 9 unocc -2.435778e+00 -6.628141e+01 > Energy of MO: 10 unocc -2.382205e+00 -6.482362e+01 > Energy of MO: 11 unocc -2.032005e+00 -5.529410e+01 > Energy of MO: 12 unocc -1.963407e+00 -5.342744e+01 > Energy of MO: 13 unocc -1.943636e+00 -5.288945e+01 < Electronic energy(SCF): -1.229885e+01 -3.346714e+02 > Electronic energy(SCF): 3.686582e+00 1.003178e+02 < Core repulsion energy: 2.184364e+01 5.944004e+02 > Core repulsion energy: 2.176081e+01 5.921466e+02 < Total Dipole moment(SCF): 5.363328e-03 -1.368236e-02 -1.808171e-02 2.330065e-02 1.363222e-02 -3.477709e-02 -4.595913e-02 5.922437e-02 > Total Dipole moment(SCF): 6.876888e+00 -1.677238e-01 -2.447042e-02 6.878976e+00 1.747931e+01 -4.263116e-01 -6.219760e-02 1.748462e+01 < Electronic Dipole moment(SCF): 5.467036e-03 -6.129655e-03 -1.291958e-02 1.530937e-02 1.389582e-02 -1.558003e-02 -3.283832e-02 3.891254e-02 > Electronic Dipole moment(SCF): 6.885141e+00 -1.581691e-01 -1.821643e-02 6.886981e+00 1.750029e+01 -4.020257e-01 -4.630156e-02 1.750496e+01 < Core Dipole moment: -1.037082e-04 -7.552704e-03 -5.162126e-03 9.148860e-03 -2.635999e-04 -1.919706e-02 -1.312082e-02 2.325409e-02 > Core Dipole moment: -8.252734e-03 -9.554775e-03 -6.253985e-03 1.408949e-02 -2.097636e-02 -2.428582e-02 -1.589605e-02 3.581191e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.684355e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.688686e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.282126e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.725310e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.839140e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.867466e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.762807e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.253557e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -8.218714e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.558929e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 > > Davidson iter=11 > Dimension of the expansion vectors reaches to the dimension of the CIS-matrix. > Hence, we go to the Direct-CIS. > ====== DONE: Davidson-CIS ===== < Davidson for PM3/PDDG-CIS met convergence criterion(^^b > ====== START: Direct-CIS ===== < ====== DONE: Davidson-CIS ===== > ====== DONE: Direct-CIS ===== < Excitation energies: 1 2.779577e-01 7.563673e+00 6.413281e-01 (6 -> 9) < Excitation energies: 2 2.786024e-01 7.581217e+00 8.805187e-01 (6 -> 7) < Excitation energies: 3 2.832286e-01 7.707104e+00 8.988751e-01 (5 -> 7) < Excitation energies: 4 2.893145e-01 7.872713e+00 8.724682e-01 (6 -> 8) > Excitation energies: 1 -5.205789e-02 -1.416579e+00 5.909640e-04 (6 -> 7) > Excitation energies: 2 -3.084860e-02 -8.394399e-01 2.511752e-02 (6 -> 7) > Excitation energies: 3 -2.185332e-02 -5.946639e-01 2.072867e-02 (6 -> 9) > Excitation energies: 4 2.471784e-02 6.726120e-01 9.787839e-01 (6 -> 7) < Total dipole moment: 0 5.363328e-03 -1.368236e-02 -1.808171e-02 2.330065e-02 1.363222e-02 -3.477709e-02 -4.595913e-02 5.922437e-02 < Total dipole moment: 1 1.039069e-02 -9.479178e-03 5.023151e-04 1.407386e-02 2.641050e-02 -2.409367e-02 1.276758e-03 3.577219e-02 < Total dipole moment: 2 3.024928e-02 -1.499897e-02 -1.553999e-02 3.716826e-02 7.688602e-02 -3.812359e-02 -3.949872e-02 9.447231e-02 < Total dipole moment: 3 -2.222880e-02 -1.214480e-02 -2.691637e-02 3.696088e-02 -5.649999e-02 -3.086902e-02 -6.841461e-02 9.394521e-02 < Total dipole moment: 4 1.989324e-02 -2.291597e-02 -4.248391e-02 5.220886e-02 5.056358e-02 -5.824659e-02 -1.079834e-01 1.327017e-01 > Total dipole moment: 0 6.876888e+00 -1.677238e-01 -2.447042e-02 6.878976e+00 1.747931e+01 -4.263116e-01 -6.219760e-02 1.748462e+01 > Total dipole moment: 1 6.876888e+00 -1.677238e-01 -2.447042e-02 6.878977e+00 1.747931e+01 -4.263116e-01 -6.219760e-02 1.748462e+01 > Total dipole moment: 2 6.877684e+00 -1.677387e-01 -2.447004e-02 6.879773e+00 1.748133e+01 -4.263493e-01 -6.219665e-02 1.748664e+01 > Total dipole moment: 3 6.877843e+00 -1.677443e-01 -2.447587e-02 6.879932e+00 1.748174e+01 -4.263635e-01 -6.221146e-02 1.748705e+01 > Total dipole moment: 4 8.028169e+00 -1.891641e-01 -2.367238e-02 8.030432e+00 2.040557e+01 -4.808073e-01 -6.016919e-02 2.041133e+01 < Electronic dipole moment: 0 5.467036e-03 -6.129655e-03 -1.291958e-02 1.530937e-02 1.389582e-02 -1.558003e-02 -3.283832e-02 3.891254e-02 < Electronic dipole moment: 1 1.049440e-02 -1.926474e-03 5.664441e-03 1.208013e-02 2.667410e-02 -4.896608e-03 1.439758e-02 3.070463e-02 < Electronic dipole moment: 2 3.035299e-02 -7.446266e-03 -1.037786e-02 3.293100e-02 7.714962e-02 -1.892652e-02 -2.637790e-02 8.370228e-02 < Electronic dipole moment: 3 -2.212509e-02 -4.592100e-03 -2.175425e-02 3.136645e-02 -5.623639e-02 -1.167196e-02 -5.529379e-02 7.972558e-02 < Electronic dipole moment: 4 1.999695e-02 -1.536326e-02 -3.732179e-02 4.504246e-02 5.082718e-02 -3.904953e-02 -9.486254e-02 1.144865e-01 > Electronic dipole moment: 0 6.885141e+00 -1.581691e-01 -1.821643e-02 6.886981e+00 1.750029e+01 -4.020257e-01 -4.630156e-02 1.750496e+01 > Electronic dipole moment: 1 6.885141e+00 -1.581691e-01 -1.821643e-02 6.886982e+00 1.750029e+01 -4.020258e-01 -4.630156e-02 1.750496e+01 > Electronic dipole moment: 2 6.885937e+00 -1.581839e-01 -1.821605e-02 6.887778e+00 1.750231e+01 -4.020635e-01 -4.630060e-02 1.750699e+01 > Electronic dipole moment: 3 6.886096e+00 -1.581895e-01 -1.822188e-02 6.887937e+00 1.750271e+01 -4.020777e-01 -4.631541e-02 1.750739e+01 > Electronic dipole moment: 4 8.036422e+00 -1.796093e-01 -1.741839e-02 8.038447e+00 2.042655e+01 -4.565215e-01 -4.427314e-02 2.043170e+01 < Transition dipole moment: 0 -> 1 -1.732813e-01 -2.813680e-01 -3.697177e-01 4.958685e-01 -4.404371e-01 -7.151662e-01 -9.397289e-01 1.260372e+00 < Transition dipole moment: 0 -> 2 1.203861e-02 8.355520e-02 1.256900e+00 1.259732e+00 3.059910e-02 2.123762e-01 3.194723e+00 3.201920e+00 < Transition dipole moment: 0 -> 3 1.512479e-01 1.281051e+00 -1.620163e-01 1.300083e+00 3.844339e-01 3.256107e+00 -4.118044e-01 3.304483e+00 < Transition dipole moment: 0 -> 4 -1.847873e-03 1.963093e-02 3.455918e-02 3.978851e-02 -4.696826e-03 4.989687e-02 8.784069e-02 1.011323e-01 > Transition dipole moment: 0 -> 1 -6.464191e-04 1.629830e-05 2.343893e-06 6.466288e-04 -1.643034e-03 4.142614e-05 5.957582e-06 1.643567e-03 > Transition dipole moment: 0 -> 2 -2.706589e-02 -1.348036e-04 -1.551505e-04 2.706667e-02 -6.879465e-02 -3.426366e-04 -3.943532e-04 6.879664e-02 > Transition dipole moment: 0 -> 3 -1.116918e-02 -1.045053e-03 -3.308700e-03 1.169573e-02 -2.838923e-02 -2.656259e-03 -8.409878e-03 2.972760e-02 > Transition dipole moment: 0 -> 4 -1.071823e+00 2.913142e-02 -1.751957e-04 1.072219e+00 -2.724303e+00 7.404469e-02 -4.453032e-04 2.725310e+00 < Beads kinetic 1.066309e-04 2.901598e-03 < Beads harmonic 1.651443e-04 4.493841e-03 > Beads kinetic 1.539384e-01 4.188910e+00 > Beads harmonic 7.016982e-05 1.909433e-03 < (inc. core rep.) -3.606223e+01 -9.813110e+02 < Total -3.606196e+01 -9.813036e+02 < Error 6.995009e-10 1.903454e-08 > (inc. core rep.) 1.093046e+01 2.974352e+02 > Total 1.108447e+01 3.016261e+02 > Error 1.237016e-01 3.366118e+00 ------------------------------------------- ------------ Test of PM3-D/HF ------------- ------------------------------------------- >>> C2H6 <<< MPI processes: 1 MKL_NUM_THREADS:1 OMP_NUM_THREADS:1 command: ../src/molds < c2h6_pm3d.in > temp.dat command: diff c2h6_pm3d.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < Energy of MO: 0 occ -1.268122e+00 -3.450763e+01 < Energy of MO: 1 occ -8.274263e-01 -2.251560e+01 < Energy of MO: 2 occ -5.674492e-01 -1.544120e+01 < Energy of MO: 3 occ -5.620921e-01 -1.529543e+01 < Energy of MO: 4 occ -4.989198e-01 -1.357641e+01 < Energy of MO: 5 occ -4.423141e-01 -1.203607e+01 < Energy of MO: 6 occ -4.359763e-01 -1.186361e+01 < Energy of MO: 7 unocc 1.469330e-01 3.998283e+00 < Energy of MO: 8 unocc 1.474896e-01 4.013429e+00 < Energy of MO: 9 unocc 1.517265e-01 4.128721e+00 < Energy of MO: 10 unocc 1.551291e-01 4.221311e+00 < Energy of MO: 11 unocc 1.741803e-01 4.739725e+00 < Energy of MO: 12 unocc 1.789752e-01 4.870201e+00 < Energy of MO: 13 unocc 1.847028e-01 5.026060e+00 > Energy of MO: 0 occ -3.508053e+00 -9.545975e+01 > Energy of MO: 1 occ -3.062847e+00 -8.334499e+01 > Energy of MO: 2 occ -2.783131e+00 -7.573345e+01 > Energy of MO: 3 occ -2.781290e+00 -7.568336e+01 > Energy of MO: 4 occ -2.686236e+00 -7.309678e+01 > Energy of MO: 5 occ -2.627659e+00 -7.150281e+01 > Energy of MO: 6 occ -2.560424e+00 -6.967324e+01 > Energy of MO: 7 unocc -2.499688e+00 -6.802052e+01 > Energy of MO: 8 unocc -2.480540e+00 -6.749946e+01 > Energy of MO: 9 unocc -2.478541e+00 -6.744506e+01 > Energy of MO: 10 unocc -2.416710e+00 -6.576255e+01 > Energy of MO: 11 unocc -2.076528e+00 -5.650565e+01 > Energy of MO: 12 unocc -2.020282e+00 -5.497510e+01 > Energy of MO: 13 unocc -2.001165e+00 -5.445491e+01 < Electronic energy(SCF): -1.215373e+01 -3.307223e+02 > Electronic energy(SCF): 4.093703e+00 1.113962e+02 < Total Dipole moment(SCF): -1.768761e-02 -3.275124e-02 -1.369312e-02 3.966103e-02 -4.495743e-02 -8.324538e-02 -3.480445e-02 1.008083e-01 > Total Dipole moment(SCF): 6.588741e+00 -1.645494e-01 -1.830137e-02 6.590821e+00 1.674691e+01 -4.182430e-01 -4.651746e-02 1.675220e+01 < Electronic Dipole moment(SCF): 9.999302e-03 -2.141566e-02 4.512801e-04 2.363938e-02 2.541570e-02 -5.443319e-02 1.147040e-03 6.008532e-02 > Electronic Dipole moment(SCF): 6.616428e+00 -1.532138e-01 -4.156972e-03 6.618203e+00 1.681729e+01 -3.894308e-01 -1.056597e-02 1.682180e+01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.239098e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.224978e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 4.374680e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 3.895904e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 3.963020e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 3.971307e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 3.963670e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 4.472183e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -6.749394e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.525269e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 MPI processes: 1 MKL_NUM_THREADS:2 OMP_NUM_THREADS:2 command: ../src/molds < c2h6_pm3d.in > temp.dat command: diff c2h6_pm3d.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < Energy of MO: 0 occ -1.268122e+00 -3.450763e+01 < Energy of MO: 1 occ -8.274263e-01 -2.251560e+01 < Energy of MO: 2 occ -5.674492e-01 -1.544120e+01 < Energy of MO: 3 occ -5.620921e-01 -1.529543e+01 < Energy of MO: 4 occ -4.989198e-01 -1.357641e+01 < Energy of MO: 5 occ -4.423141e-01 -1.203607e+01 < Energy of MO: 6 occ -4.359763e-01 -1.186361e+01 < Energy of MO: 7 unocc 1.469330e-01 3.998283e+00 < Energy of MO: 8 unocc 1.474896e-01 4.013429e+00 < Energy of MO: 9 unocc 1.517265e-01 4.128721e+00 < Energy of MO: 10 unocc 1.551291e-01 4.221311e+00 < Energy of MO: 11 unocc 1.741803e-01 4.739725e+00 < Energy of MO: 12 unocc 1.789752e-01 4.870201e+00 < Energy of MO: 13 unocc 1.847028e-01 5.026060e+00 > Energy of MO: 0 occ -3.508053e+00 -9.545975e+01 > Energy of MO: 1 occ -3.062847e+00 -8.334499e+01 > Energy of MO: 2 occ -2.783131e+00 -7.573345e+01 > Energy of MO: 3 occ -2.781290e+00 -7.568336e+01 > Energy of MO: 4 occ -2.686236e+00 -7.309678e+01 > Energy of MO: 5 occ -2.627659e+00 -7.150281e+01 > Energy of MO: 6 occ -2.560424e+00 -6.967324e+01 > Energy of MO: 7 unocc -2.499688e+00 -6.802052e+01 > Energy of MO: 8 unocc -2.480540e+00 -6.749946e+01 > Energy of MO: 9 unocc -2.478541e+00 -6.744506e+01 > Energy of MO: 10 unocc -2.416710e+00 -6.576255e+01 > Energy of MO: 11 unocc -2.076528e+00 -5.650565e+01 > Energy of MO: 12 unocc -2.020282e+00 -5.497510e+01 > Energy of MO: 13 unocc -2.001165e+00 -5.445491e+01 < Electronic energy(SCF): -1.215373e+01 -3.307223e+02 > Electronic energy(SCF): 4.093703e+00 1.113962e+02 < Total Dipole moment(SCF): -1.768761e-02 -3.275124e-02 -1.369312e-02 3.966103e-02 -4.495743e-02 -8.324538e-02 -3.480445e-02 1.008083e-01 > Total Dipole moment(SCF): 6.588741e+00 -1.645494e-01 -1.830137e-02 6.590821e+00 1.674691e+01 -4.182430e-01 -4.651746e-02 1.675220e+01 < Electronic Dipole moment(SCF): 9.999302e-03 -2.141566e-02 4.512801e-04 2.363938e-02 2.541570e-02 -5.443319e-02 1.147040e-03 6.008532e-02 > Electronic Dipole moment(SCF): 6.616428e+00 -1.532138e-01 -4.156972e-03 6.618203e+00 1.681729e+01 -3.894308e-01 -1.056597e-02 1.682180e+01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.239098e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.224978e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 4.374680e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 3.895904e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 3.963020e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 3.971307e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 3.963670e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 4.472183e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -6.749394e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.525269e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 MPI processes: 2 MKL_NUM_THREADS:4 OMP_NUM_THREADS:2 command: mpirun -np 2 ../src/molds c2h6_pm3d.in > temp.dat command: diff c2h6_pm3d.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < Energy of MO: 0 occ -1.268122e+00 -3.450763e+01 < Energy of MO: 1 occ -8.274263e-01 -2.251560e+01 < Energy of MO: 2 occ -5.674492e-01 -1.544120e+01 < Energy of MO: 3 occ -5.620921e-01 -1.529543e+01 < Energy of MO: 4 occ -4.989198e-01 -1.357641e+01 < Energy of MO: 5 occ -4.423141e-01 -1.203607e+01 < Energy of MO: 6 occ -4.359763e-01 -1.186361e+01 < Energy of MO: 7 unocc 1.469330e-01 3.998283e+00 < Energy of MO: 8 unocc 1.474896e-01 4.013429e+00 < Energy of MO: 9 unocc 1.517265e-01 4.128721e+00 < Energy of MO: 10 unocc 1.551291e-01 4.221311e+00 < Energy of MO: 11 unocc 1.741803e-01 4.739725e+00 < Energy of MO: 12 unocc 1.789752e-01 4.870201e+00 < Energy of MO: 13 unocc 1.847028e-01 5.026060e+00 > Energy of MO: 0 occ -3.508053e+00 -9.545975e+01 > Energy of MO: 1 occ -3.062847e+00 -8.334499e+01 > Energy of MO: 2 occ -2.783131e+00 -7.573345e+01 > Energy of MO: 3 occ -2.781290e+00 -7.568336e+01 > Energy of MO: 4 occ -2.686236e+00 -7.309678e+01 > Energy of MO: 5 occ -2.627659e+00 -7.150281e+01 > Energy of MO: 6 occ -2.560424e+00 -6.967324e+01 > Energy of MO: 7 unocc -2.499688e+00 -6.802052e+01 > Energy of MO: 8 unocc -2.480540e+00 -6.749946e+01 > Energy of MO: 9 unocc -2.478541e+00 -6.744506e+01 > Energy of MO: 10 unocc -2.416710e+00 -6.576255e+01 > Energy of MO: 11 unocc -2.076528e+00 -5.650565e+01 > Energy of MO: 12 unocc -2.020282e+00 -5.497510e+01 > Energy of MO: 13 unocc -2.001165e+00 -5.445491e+01 < Electronic energy(SCF): -1.215373e+01 -3.307223e+02 > Electronic energy(SCF): 4.093703e+00 1.113962e+02 < Total Dipole moment(SCF): -1.768761e-02 -3.275124e-02 -1.369312e-02 3.966103e-02 -4.495743e-02 -8.324538e-02 -3.480445e-02 1.008083e-01 > Total Dipole moment(SCF): 6.588741e+00 -1.645494e-01 -1.830137e-02 6.590821e+00 1.674691e+01 -4.182430e-01 -4.651746e-02 1.675220e+01 < Electronic Dipole moment(SCF): 9.999302e-03 -2.141566e-02 4.512801e-04 2.363938e-02 2.541570e-02 -5.443319e-02 1.147040e-03 6.008532e-02 > Electronic Dipole moment(SCF): 6.616428e+00 -1.532138e-01 -4.156972e-03 6.618203e+00 1.681729e+01 -3.894308e-01 -1.056597e-02 1.682180e+01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.239098e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.224978e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 4.374680e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 3.895904e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 3.963020e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 3.971307e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 3.963670e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 4.472183e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -6.749394e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.525269e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 --------------------------------------------------- ------ Test of vdw correction in PM3/HF --------- --------------------------------------------------- >>> C2H6 <<< MPI processes: 1 MKL_NUM_THREADS:1 OMP_NUM_THREADS:1 command: ../src/molds < c2h6_pm3_vdw.in > temp.dat command: diff c2h6_pm3_vdw.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < Energy of MO: 0 occ -1.267346e+00 -3.448652e+01 < Energy of MO: 1 occ -8.274441e-01 -2.251608e+01 < Energy of MO: 2 occ -5.676823e-01 -1.544755e+01 < Energy of MO: 3 occ -5.623206e-01 -1.530165e+01 < Energy of MO: 4 occ -4.990213e-01 -1.357917e+01 < Energy of MO: 5 occ -4.428108e-01 -1.204959e+01 < Energy of MO: 6 occ -4.364713e-01 -1.187708e+01 < Energy of MO: 7 unocc 1.458240e-01 3.968104e+00 < Energy of MO: 8 unocc 1.466731e-01 3.991211e+00 < Energy of MO: 9 unocc 1.509548e-01 4.107723e+00 < Energy of MO: 10 unocc 1.540652e-01 4.192360e+00 < Energy of MO: 11 unocc 1.736394e-01 4.725006e+00 < Energy of MO: 12 unocc 1.783150e-01 4.852237e+00 < Energy of MO: 13 unocc 1.840269e-01 5.007667e+00 > Energy of MO: 0 occ -3.510045e+00 -9.551394e+01 > Energy of MO: 1 occ -3.065410e+00 -8.341473e+01 > Energy of MO: 2 occ -2.785450e+00 -7.579655e+01 > Energy of MO: 3 occ -2.783610e+00 -7.574649e+01 > Energy of MO: 4 occ -2.689211e+00 -7.317775e+01 > Energy of MO: 5 occ -2.630753e+00 -7.158701e+01 > Energy of MO: 6 occ -2.562924e+00 -6.974127e+01 > Energy of MO: 7 unocc -2.502274e+00 -6.809087e+01 > Energy of MO: 8 unocc -2.483355e+00 -6.757607e+01 > Energy of MO: 9 unocc -2.481353e+00 -6.752159e+01 > Energy of MO: 10 unocc -2.419834e+00 -6.584756e+01 > Energy of MO: 11 unocc -2.080647e+00 -5.661773e+01 > Energy of MO: 12 unocc -2.024323e+00 -5.508507e+01 > Energy of MO: 13 unocc -2.005299e+00 -5.456740e+01 < Electronic energy(SCF): -1.212780e+01 -3.300168e+02 > Electronic energy(SCF): 4.142189e+00 1.127156e+02 < Total Dipole moment(SCF): -1.756247e-02 -3.270272e-02 -1.363573e-02 3.954543e-02 -4.463936e-02 -8.312204e-02 -3.465858e-02 1.005145e-01 > Total Dipole moment(SCF): 6.569508e+00 -1.642166e-01 -1.821230e-02 6.571585e+00 1.669803e+01 -4.173971e-01 -4.629105e-02 1.670331e+01 < Electronic Dipole moment(SCF): 1.012444e-02 -2.136713e-02 5.086683e-04 2.364989e-02 2.573377e-02 -5.430985e-02 1.292906e-03 6.011205e-02 > Electronic Dipole moment(SCF): 6.597195e+00 -1.528810e-01 -4.067894e-03 6.598967e+00 1.676840e+01 -3.885849e-01 -1.033956e-02 1.677291e+01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.174044e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.159704e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 4.160154e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 3.677095e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 3.744781e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 3.752872e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 3.744436e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 4.258139e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -6.642274e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.524534e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 MPI processes: 1 MKL_NUM_THREADS:2 OMP_NUM_THREADS:2 command: ../src/molds < c2h6_pm3_vdw.in > temp.dat command: diff c2h6_pm3_vdw.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < Energy of MO: 0 occ -1.267346e+00 -3.448652e+01 < Energy of MO: 1 occ -8.274441e-01 -2.251608e+01 < Energy of MO: 2 occ -5.676823e-01 -1.544755e+01 < Energy of MO: 3 occ -5.623206e-01 -1.530165e+01 < Energy of MO: 4 occ -4.990213e-01 -1.357917e+01 < Energy of MO: 5 occ -4.428108e-01 -1.204959e+01 < Energy of MO: 6 occ -4.364713e-01 -1.187708e+01 < Energy of MO: 7 unocc 1.458240e-01 3.968104e+00 < Energy of MO: 8 unocc 1.466731e-01 3.991211e+00 < Energy of MO: 9 unocc 1.509548e-01 4.107723e+00 < Energy of MO: 10 unocc 1.540652e-01 4.192360e+00 < Energy of MO: 11 unocc 1.736394e-01 4.725006e+00 < Energy of MO: 12 unocc 1.783150e-01 4.852237e+00 < Energy of MO: 13 unocc 1.840269e-01 5.007667e+00 > Energy of MO: 0 occ -3.510045e+00 -9.551394e+01 > Energy of MO: 1 occ -3.065410e+00 -8.341473e+01 > Energy of MO: 2 occ -2.785450e+00 -7.579655e+01 > Energy of MO: 3 occ -2.783610e+00 -7.574649e+01 > Energy of MO: 4 occ -2.689211e+00 -7.317775e+01 > Energy of MO: 5 occ -2.630753e+00 -7.158701e+01 > Energy of MO: 6 occ -2.562924e+00 -6.974127e+01 > Energy of MO: 7 unocc -2.502274e+00 -6.809087e+01 > Energy of MO: 8 unocc -2.483355e+00 -6.757607e+01 > Energy of MO: 9 unocc -2.481353e+00 -6.752159e+01 > Energy of MO: 10 unocc -2.419834e+00 -6.584756e+01 > Energy of MO: 11 unocc -2.080647e+00 -5.661773e+01 > Energy of MO: 12 unocc -2.024323e+00 -5.508507e+01 > Energy of MO: 13 unocc -2.005299e+00 -5.456740e+01 < Electronic energy(SCF): -1.212780e+01 -3.300168e+02 > Electronic energy(SCF): 4.142189e+00 1.127156e+02 < Total Dipole moment(SCF): -1.756247e-02 -3.270272e-02 -1.363573e-02 3.954543e-02 -4.463936e-02 -8.312204e-02 -3.465858e-02 1.005145e-01 > Total Dipole moment(SCF): 6.569508e+00 -1.642166e-01 -1.821230e-02 6.571585e+00 1.669803e+01 -4.173971e-01 -4.629105e-02 1.670331e+01 < Electronic Dipole moment(SCF): 1.012444e-02 -2.136713e-02 5.086683e-04 2.364989e-02 2.573377e-02 -5.430985e-02 1.292906e-03 6.011205e-02 > Electronic Dipole moment(SCF): 6.597195e+00 -1.528810e-01 -4.067894e-03 6.598967e+00 1.676840e+01 -3.885849e-01 -1.033956e-02 1.677291e+01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.174044e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.159704e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 4.160154e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 3.677095e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 3.744781e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 3.752872e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 3.744436e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 4.258139e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -6.642274e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.524534e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 MPI processes: 2 MKL_NUM_THREADS:4 OMP_NUM_THREADS:2 command: mpirun -np 2 ../src/molds c2h6_pm3_vdw.in > temp.dat command: diff c2h6_pm3_vdw.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < Energy of MO: 0 occ -1.267346e+00 -3.448652e+01 < Energy of MO: 1 occ -8.274441e-01 -2.251608e+01 < Energy of MO: 2 occ -5.676823e-01 -1.544755e+01 < Energy of MO: 3 occ -5.623206e-01 -1.530165e+01 < Energy of MO: 4 occ -4.990213e-01 -1.357917e+01 < Energy of MO: 5 occ -4.428108e-01 -1.204959e+01 < Energy of MO: 6 occ -4.364713e-01 -1.187708e+01 < Energy of MO: 7 unocc 1.458240e-01 3.968104e+00 < Energy of MO: 8 unocc 1.466731e-01 3.991211e+00 < Energy of MO: 9 unocc 1.509548e-01 4.107723e+00 < Energy of MO: 10 unocc 1.540652e-01 4.192360e+00 < Energy of MO: 11 unocc 1.736394e-01 4.725006e+00 < Energy of MO: 12 unocc 1.783150e-01 4.852237e+00 < Energy of MO: 13 unocc 1.840269e-01 5.007667e+00 > Energy of MO: 0 occ -3.510045e+00 -9.551394e+01 > Energy of MO: 1 occ -3.065410e+00 -8.341473e+01 > Energy of MO: 2 occ -2.785450e+00 -7.579655e+01 > Energy of MO: 3 occ -2.783610e+00 -7.574649e+01 > Energy of MO: 4 occ -2.689211e+00 -7.317775e+01 > Energy of MO: 5 occ -2.630753e+00 -7.158701e+01 > Energy of MO: 6 occ -2.562924e+00 -6.974127e+01 > Energy of MO: 7 unocc -2.502274e+00 -6.809087e+01 > Energy of MO: 8 unocc -2.483355e+00 -6.757607e+01 > Energy of MO: 9 unocc -2.481353e+00 -6.752159e+01 > Energy of MO: 10 unocc -2.419834e+00 -6.584756e+01 > Energy of MO: 11 unocc -2.080647e+00 -5.661773e+01 > Energy of MO: 12 unocc -2.024323e+00 -5.508507e+01 > Energy of MO: 13 unocc -2.005299e+00 -5.456740e+01 < Electronic energy(SCF): -1.212780e+01 -3.300168e+02 > Electronic energy(SCF): 4.142189e+00 1.127156e+02 < Total Dipole moment(SCF): -1.756247e-02 -3.270272e-02 -1.363573e-02 3.954543e-02 -4.463936e-02 -8.312204e-02 -3.465858e-02 1.005145e-01 > Total Dipole moment(SCF): 6.569508e+00 -1.642166e-01 -1.821230e-02 6.571585e+00 1.669803e+01 -4.173971e-01 -4.629105e-02 1.670331e+01 < Electronic Dipole moment(SCF): 1.012444e-02 -2.136713e-02 5.086683e-04 2.364989e-02 2.573377e-02 -5.430985e-02 1.292906e-03 6.011205e-02 > Electronic Dipole moment(SCF): 6.597195e+00 -1.528810e-01 -4.067894e-03 6.598967e+00 1.676840e+01 -3.885849e-01 -1.033956e-02 1.677291e+01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.174044e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.159704e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 4.160154e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 3.677095e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 3.744781e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 3.752872e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 3.744436e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 4.258139e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -6.642274e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.524534e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 --------------------------------------------------- ---- Test of vdw correction in PM3/HF-Force ----- --------------------------------------------------- >>> C2H6 <<< MPI processes: 1 MKL_NUM_THREADS:1 OMP_NUM_THREADS:1 command: ../src/molds < c2h6_pm3_vdw_force.in > temp.dat command: diff c2h6_pm3_vdw_force.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < Energy of MO: 0 occ -1.267346e+00 -3.448652e+01 < Energy of MO: 1 occ -8.274441e-01 -2.251608e+01 < Energy of MO: 2 occ -5.676823e-01 -1.544755e+01 < Energy of MO: 3 occ -5.623206e-01 -1.530165e+01 < Energy of MO: 4 occ -4.990213e-01 -1.357917e+01 < Energy of MO: 5 occ -4.428108e-01 -1.204959e+01 < Energy of MO: 6 occ -4.364713e-01 -1.187708e+01 < Energy of MO: 7 unocc 1.458240e-01 3.968104e+00 < Energy of MO: 8 unocc 1.466731e-01 3.991211e+00 < Energy of MO: 9 unocc 1.509548e-01 4.107723e+00 < Energy of MO: 10 unocc 1.540652e-01 4.192360e+00 < Energy of MO: 11 unocc 1.736394e-01 4.725006e+00 < Energy of MO: 12 unocc 1.783150e-01 4.852237e+00 < Energy of MO: 13 unocc 1.840269e-01 5.007667e+00 > Energy of MO: 0 occ -3.510045e+00 -9.551394e+01 > Energy of MO: 1 occ -3.065410e+00 -8.341473e+01 > Energy of MO: 2 occ -2.785450e+00 -7.579655e+01 > Energy of MO: 3 occ -2.783610e+00 -7.574649e+01 > Energy of MO: 4 occ -2.689211e+00 -7.317775e+01 > Energy of MO: 5 occ -2.630753e+00 -7.158701e+01 > Energy of MO: 6 occ -2.562924e+00 -6.974127e+01 > Energy of MO: 7 unocc -2.502274e+00 -6.809087e+01 > Energy of MO: 8 unocc -2.483355e+00 -6.757607e+01 > Energy of MO: 9 unocc -2.481353e+00 -6.752159e+01 > Energy of MO: 10 unocc -2.419834e+00 -6.584756e+01 > Energy of MO: 11 unocc -2.080647e+00 -5.661773e+01 > Energy of MO: 12 unocc -2.024323e+00 -5.508507e+01 > Energy of MO: 13 unocc -2.005299e+00 -5.456740e+01 < Electronic energy(SCF): -1.212780e+01 -3.300168e+02 > Electronic energy(SCF): 4.142189e+00 1.127156e+02 < Total Dipole moment(SCF): -1.756247e-02 -3.270272e-02 -1.363573e-02 3.954543e-02 -4.463936e-02 -8.312204e-02 -3.465858e-02 1.005145e-01 > Total Dipole moment(SCF): 6.569508e+00 -1.642166e-01 -1.821230e-02 6.571585e+00 1.669803e+01 -4.173971e-01 -4.629105e-02 1.670331e+01 < Electronic Dipole moment(SCF): 1.012444e-02 -2.136713e-02 5.086683e-04 2.364989e-02 2.573377e-02 -5.430985e-02 1.292906e-03 6.011205e-02 > Electronic Dipole moment(SCF): 6.597195e+00 -1.528810e-01 -4.067894e-03 6.598967e+00 1.676840e+01 -3.885849e-01 -1.033956e-02 1.677291e+01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.174044e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.159704e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 4.160154e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 3.677095e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 3.744781e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 3.752872e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 3.744436e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 4.258139e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -6.642274e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.524534e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < (inc. core rep. and vdW): -1.212780e+01 -3.300168e+02 < Total: -1.212780e+01 -3.300168e+02 > (inc. core rep. and vdW): 4.142189e+00 1.127156e+02 > Total: 4.142189e+00 1.127156e+02 < Energy of MO: 0 occ -1.267348e+00 -3.448656e+01 < Energy of MO: 1 occ -8.274464e-01 -2.251614e+01 < Energy of MO: 2 occ -5.676818e-01 -1.544753e+01 < Energy of MO: 3 occ -5.623215e-01 -1.530167e+01 < Energy of MO: 4 occ -4.990220e-01 -1.357919e+01 < Energy of MO: 5 occ -4.428107e-01 -1.204959e+01 < Energy of MO: 6 occ -4.364726e-01 -1.187712e+01 < Energy of MO: 7 unocc 1.458246e-01 3.968122e+00 < Energy of MO: 8 unocc 1.466743e-01 3.991244e+00 < Energy of MO: 9 unocc 1.509549e-01 4.107726e+00 < Energy of MO: 10 unocc 1.540661e-01 4.192387e+00 < Energy of MO: 11 unocc 1.736397e-01 4.725015e+00 < Energy of MO: 12 unocc 1.783163e-01 4.852272e+00 < Energy of MO: 13 unocc 1.840265e-01 5.007655e+00 > Energy of MO: 0 occ -3.509450e+00 -9.549775e+01 > Energy of MO: 1 occ -3.064964e+00 -8.340258e+01 > Energy of MO: 2 occ -2.785043e+00 -7.578547e+01 > Energy of MO: 3 occ -2.783204e+00 -7.573543e+01 > Energy of MO: 4 occ -2.688795e+00 -7.316642e+01 > Energy of MO: 5 occ -2.630331e+00 -7.157552e+01 > Energy of MO: 6 occ -2.562529e+00 -6.973052e+01 > Energy of MO: 7 unocc -2.501911e+00 -6.808100e+01 > Energy of MO: 8 unocc -2.482945e+00 -6.756493e+01 > Energy of MO: 9 unocc -2.480944e+00 -6.751047e+01 > Energy of MO: 10 unocc -2.419395e+00 -6.583561e+01 > Energy of MO: 11 unocc -2.080176e+00 -5.660492e+01 > Energy of MO: 12 unocc -2.023853e+00 -5.507230e+01 > Energy of MO: 13 unocc -2.004817e+00 -5.455429e+01 < Electronic energy(SCF): -1.212780e+01 -3.300168e+02 > Electronic energy(SCF): 4.138591e+00 1.126177e+02 < Core repulsion energy: 2.185491e+01 5.947072e+02 > Core repulsion energy: 2.185189e+01 5.946249e+02 < Empirical van der Waals correction: -1.839024e-03 -5.004280e-02 > Empirical van der Waals correction: -1.838717e-03 -5.003443e-02 < Total Dipole moment(SCF): -1.755173e-02 -3.269112e-02 -1.362973e-02 3.952900e-02 -4.461206e-02 -8.309255e-02 -3.464331e-02 1.004727e-01 > Total Dipole moment(SCF): 6.571679e+00 -1.642990e-01 -1.820392e-02 6.573758e+00 1.670355e+01 -4.176065e-01 -4.626975e-02 1.670883e+01 < Electronic Dipole moment(SCF): 1.013134e-02 -2.136516e-02 5.094149e-04 2.365108e-02 2.575130e-02 -5.430482e-02 1.294804e-03 6.011505e-02 > Electronic Dipole moment(SCF): 6.599548e+00 -1.529469e-01 -4.061001e-03 6.601322e+00 1.677438e+01 -3.887524e-01 -1.032204e-02 1.677889e+01 < Core Dipole moment: -2.768307e-02 -1.132596e-02 -1.413914e-02 3.308391e-02 -7.036336e-02 -2.878773e-02 -3.593812e-02 8.409092e-02 > Core Dipole moment: -2.786938e-02 -1.135208e-02 -1.414292e-02 3.325048e-02 -7.083691e-02 -2.885412e-02 -3.594772e-02 8.451429e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.174061e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.159674e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 4.160252e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 3.677079e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 3.744796e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 3.752787e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 3.744365e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 4.258069e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -6.652894e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.524904e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Core kinetic: 1.252350e-06 3.407845e-05 < Core repulsion: 2.185491e+01 5.947072e+02 < VdW correction: -1.839024e-03 -5.004280e-02 > Core kinetic: 2.073108e-03 5.641260e-02 > Core repulsion: 2.185189e+01 5.946249e+02 > VdW correction: -1.838717e-03 -5.003443e-02 < (inc. core rep. and vdW): -1.212780e+01 -3.300168e+02 < Total: -1.212780e+01 -3.300168e+02 < Error: 1.999307e-10 5.440436e-09 > (inc. core rep. and vdW): 4.138591e+00 1.126177e+02 > Total: 4.140664e+00 1.126741e+02 > Error: 1.524860e-03 4.149388e-02 < Atom coordinates: 0 C -4.719246e-07 3.779167e-02 -6.708922e-07 -2.497317e-07 1.999849e-02 -3.550209e-07 < Atom coordinates: 1 C 2.822873e+00 -2.834425e-02 3.779459e-03 1.493800e+00 -1.499913e-02 2.000004e-03 < Atom coordinates: 2 H -6.614137e-01 1.967402e+00 1.889522e-03 -3.500051e-01 1.041104e+00 9.998920e-04 < Atom coordinates: 3 H -6.956083e-01 -9.835897e-01 -1.738528e+00 -3.681001e-01 -5.204932e-01 -9.199896e-01 < Atom coordinates: 4 H -6.992014e-01 -9.841608e-01 1.703765e+00 -3.700015e-01 -5.207955e-01 9.015934e-01 < Atom coordinates: 5 H 3.499589e+00 9.826513e-01 -1.702067e+00 1.851903e+00 5.199967e-01 -9.006949e-01 < Atom coordinates: 6 H 3.458206e+00 9.902096e-01 1.719642e+00 1.830004e+00 5.239963e-01 9.099951e-01 < Atom coordinates: 7 H 3.514897e+00 -1.965506e+00 6.416567e-07 1.860003e+00 -1.040101e+00 3.395501e-07 > Atom coordinates: 0 C -4.543877e-06 3.779801e-02 -1.726562e-07 -2.404516e-06 2.000184e-02 -9.136574e-08 > Atom coordinates: 1 C 2.822901e+00 -2.834729e-02 3.779438e-03 1.493815e+00 -1.500074e-02 1.999992e-03 > Atom coordinates: 2 H -6.617499e-01 1.967823e+00 1.887632e-03 -3.501829e-01 1.041327e+00 9.988917e-04 > Atom coordinates: 3 H -6.959636e-01 -9.838287e-01 -1.738881e+00 -3.682881e-01 -5.206197e-01 -9.201764e-01 > Atom coordinates: 4 H -6.995601e-01 -9.844037e-01 1.704111e+00 -3.701913e-01 -5.209240e-01 9.017767e-01 > Atom coordinates: 5 H 3.499848e+00 9.829937e-01 -1.702638e+00 1.852040e+00 5.201779e-01 -9.009970e-01 > Atom coordinates: 6 H 3.458452e+00 9.905546e-01 1.720216e+00 1.830134e+00 5.241789e-01 9.102992e-01 > Atom coordinates: 7 H 3.515161e+00 -1.966172e+00 -3.754505e-07 1.860143e+00 -1.040453e+00 -1.986798e-07 < Center of Mass: 1.409688e+00 4.008514e-03 9.965584e-04 7.459748e-01 2.121214e-03 5.273560e-04 > Center of Mass: 1.409688e+00 4.008514e-03 9.965583e-04 7.459748e-01 2.121214e-03 5.273559e-04 < Atom momenta: 0 C -1.199428e-04 -7.260347e-04 -1.705063e-04 -9.994077e-03 -6.049589e-02 -1.420721e-02 < Atom momenta: 1 C -3.419052e-06 4.173206e-04 1.696795e-06 -2.848880e-04 3.477269e-02 1.413832e-04 < Atom momenta: 2 H -2.039834e-04 1.690524e-04 -4.352394e-06 -1.699665e-02 1.408607e-02 -3.626575e-04 < Atom momenta: 3 H -2.386376e-06 2.727614e-04 4.187582e-04 -1.988417e-04 2.272749e-02 3.489248e-02 < Atom momenta: 4 H -5.885375e-05 1.821325e-04 -2.657999e-04 -4.903912e-03 1.517595e-02 -2.214742e-02 < Atom momenta: 5 H 1.067624e-04 -1.344689e-04 2.035201e-04 8.895840e-03 -1.120445e-02 1.695804e-02 < Atom momenta: 6 H 1.509211e-04 -1.478233e-04 -1.969984e-04 1.257531e-02 -1.231718e-02 -1.641463e-02 < Atom momenta: 7 H 1.309019e-04 -3.293987e-05 1.368187e-05 1.090723e-02 -2.744672e-03 1.140024e-03 > Atom momenta: 0 C -1.152923e-03 8.862759e-04 -4.372011e-05 -9.606582e-02 7.384778e-02 -3.642921e-03 > Atom momenta: 1 C 7.009934e-03 -3.565712e-04 -3.760649e-06 5.840936e-01 -2.971083e-02 -3.133511e-04 > Atom momenta: 2 H -7.370105e-03 9.141996e-03 -4.466336e-05 -6.141043e-01 7.617448e-01 -3.721516e-03 > Atom momenta: 3 H -7.576794e-03 -4.822014e-03 -7.105749e-03 -6.313264e-01 -4.017880e-01 -5.920772e-01 > Atom momenta: 4 H -7.706160e-03 -4.995049e-03 7.116851e-03 -6.421057e-01 -4.162059e-01 5.930023e-01 > Atom momenta: 5 H 5.637423e-03 7.164844e-03 -1.196585e-02 4.697309e-01 5.970012e-01 -9.970384e-01 > Atom momenta: 6 H 5.394211e-03 7.207670e-03 1.205490e-02 4.494655e-01 6.005696e-01 1.004459e+00 > Atom momenta: 7 H 5.764414e-03 -1.422715e-02 -8.012979e-06 4.803123e-01 -1.185459e+00 -6.676709e-04 < Energy of MO: 0 occ -1.267352e+00 -3.448667e+01 < Energy of MO: 1 occ -8.274535e-01 -2.251634e+01 < Energy of MO: 2 occ -5.676799e-01 -1.544748e+01 < Energy of MO: 3 occ -5.623241e-01 -1.530174e+01 < Energy of MO: 4 occ -4.990242e-01 -1.357925e+01 < Energy of MO: 5 occ -4.428102e-01 -1.204957e+01 < Energy of MO: 6 occ -4.364763e-01 -1.187722e+01 < Energy of MO: 7 unocc 1.458266e-01 3.968175e+00 < Energy of MO: 8 unocc 1.466779e-01 3.991340e+00 < Energy of MO: 9 unocc 1.509550e-01 4.107728e+00 < Energy of MO: 10 unocc 1.540689e-01 4.192462e+00 < Energy of MO: 11 unocc 1.736407e-01 4.725041e+00 < Energy of MO: 12 unocc 1.783200e-01 4.852374e+00 < Energy of MO: 13 unocc 1.840250e-01 5.007614e+00 > Energy of MO: 0 occ -3.507663e+00 -9.544914e+01 > Energy of MO: 1 occ -3.063622e+00 -8.336607e+01 > Energy of MO: 2 occ -2.783818e+00 -7.575216e+01 > Energy of MO: 3 occ -2.781982e+00 -7.570218e+01 > Energy of MO: 4 occ -2.687543e+00 -7.313236e+01 > Energy of MO: 5 occ -2.629062e+00 -7.154099e+01 > Energy of MO: 6 occ -2.561342e+00 -6.969822e+01 > Energy of MO: 7 unocc -2.500819e+00 -6.805130e+01 > Energy of MO: 8 unocc -2.481714e+00 -6.753142e+01 > Energy of MO: 9 unocc -2.479715e+00 -6.747702e+01 > Energy of MO: 10 unocc -2.418074e+00 -6.579967e+01 > Energy of MO: 11 unocc -2.078762e+00 -5.656644e+01 > Energy of MO: 12 unocc -2.022443e+00 -5.503391e+01 > Energy of MO: 13 unocc -2.003370e+00 -5.451490e+01 < Electronic energy(SCF): -1.212780e+01 -3.300169e+02 > Electronic energy(SCF): 4.127794e+00 1.123239e+02 < Core repulsion energy: 2.185498e+01 5.947090e+02 > Core repulsion energy: 2.184289e+01 5.943799e+02 < Empirical van der Waals correction: -1.838982e-03 -5.004165e-02 > Empirical van der Waals correction: -1.837757e-03 -5.000832e-02 < Total Dipole moment(SCF): -1.752111e-02 -3.265956e-02 -1.361388e-02 3.948384e-02 -4.453422e-02 -8.301234e-02 -3.460304e-02 1.003579e-01 > Total Dipole moment(SCF): 6.578200e+00 -1.645468e-01 -1.818951e-02 6.580282e+00 1.672012e+01 -4.182364e-01 -4.623313e-02 1.672541e+01 < Electronic Dipole moment(SCF): 1.015043e-02 -2.136245e-02 5.094804e-04 2.365682e-02 2.579982e-02 -5.429795e-02 1.294970e-03 6.012966e-02 > Electronic Dipole moment(SCF): 6.606616e+00 -1.531452e-01 -4.051027e-03 6.608392e+00 1.679235e+01 -3.892564e-01 -1.029669e-02 1.679686e+01 < Core Dipole moment: -2.767154e-02 -1.129711e-02 -1.412336e-02 3.305764e-02 -7.033405e-02 -2.871438e-02 -3.589801e-02 8.402417e-02 > Core Dipole moment: -2.841693e-02 -1.140161e-02 -1.413848e-02 3.372559e-02 -7.222864e-02 -2.898000e-02 -3.593645e-02 8.572191e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.174054e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.159625e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 4.160257e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 3.677023e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 3.744747e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 3.752643e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 3.744229e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 4.257883e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -6.684807e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.526014e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Core kinetic: 5.006334e-06 1.362304e-04 < Core repulsion: 2.185498e+01 5.947090e+02 < VdW correction: -1.838982e-03 -5.004165e-02 > Core kinetic: 8.283164e-03 2.253982e-01 > Core repulsion: 2.184289e+01 5.943799e+02 > VdW correction: -1.837757e-03 -5.000832e-02 < (inc. core rep. and vdW): -1.212780e+01 -3.300169e+02 < Total: -1.212780e+01 -3.300168e+02 < Error: 7.976322e-10 2.170485e-08 > (inc. core rep. and vdW): 4.127794e+00 1.123239e+02 > Total: 4.136077e+00 1.125493e+02 > Error: 6.112373e-03 1.663275e-01 < Atom coordinates: 0 C -1.887488e-06 3.778310e-02 -2.683183e-06 -9.988154e-07 1.999395e-02 -1.419879e-06 < Atom coordinates: 1 C 2.822873e+00 -2.833933e-02 3.779479e-03 1.493800e+00 -1.499652e-02 2.000014e-03 < Atom coordinates: 2 H -6.614424e-01 1.967426e+00 1.888910e-03 -3.500202e-01 1.041117e+00 9.995680e-04 < Atom coordinates: 3 H -6.956086e-01 -9.835513e-01 -1.738470e+00 -3.681002e-01 -5.204729e-01 -9.199584e-01 < Atom coordinates: 4 H -6.992097e-01 -9.841352e-01 1.703727e+00 -3.700058e-01 -5.207819e-01 9.015736e-01 < Atom coordinates: 5 H 3.499604e+00 9.826324e-01 -1.702038e+00 1.851911e+00 5.199867e-01 -9.006798e-01 < Atom coordinates: 6 H 3.458227e+00 9.901888e-01 1.719614e+00 1.830015e+00 5.239853e-01 9.099804e-01 < Atom coordinates: 7 H 3.514915e+00 -1.965510e+00 2.566528e-06 1.860013e+00 -1.040103e+00 1.358148e-06 > Atom coordinates: 0 C -1.814305e-05 3.780847e-02 -6.880043e-07 -9.600889e-06 2.000738e-02 -3.640762e-07 > Atom coordinates: 1 C 2.822983e+00 -2.835150e-02 3.779393e-03 1.493858e+00 -1.500297e-02 1.999969e-03 > Atom coordinates: 2 H -6.627867e-01 1.969109e+00 1.881348e-03 -3.507316e-01 1.042007e+00 9.955664e-04 > Atom coordinates: 3 H -6.970295e-01 -9.845070e-01 -1.739881e+00 -3.688521e-01 -5.209787e-01 -9.207054e-01 > Atom coordinates: 4 H -7.006442e-01 -9.851064e-01 1.705112e+00 -3.707650e-01 -5.212958e-01 9.023065e-01 > Atom coordinates: 5 H 3.500641e+00 9.840016e-01 -1.704321e+00 1.852460e+00 5.207112e-01 -9.018878e-01 > Atom coordinates: 6 H 3.459211e+00 9.915686e-01 1.721912e+00 1.830535e+00 5.247155e-01 9.111966e-01 > Atom coordinates: 7 H 3.515972e+00 -1.968173e+00 -1.503123e-06 1.860572e+00 -1.041512e+00 -7.954186e-07 < Center of Mass: 1.409688e+00 4.008515e-03 9.965586e-04 7.459748e-01 2.121215e-03 5.273561e-04 > Center of Mass: 1.409688e+00 4.008513e-03 9.965584e-04 7.459748e-01 2.121214e-03 5.273560e-04 < Atom momenta: 0 C -2.398264e-04 -1.451588e-03 -3.409183e-04 -1.998322e-02 -1.209517e-01 -2.840657e-02 < Atom momenta: 1 C -6.853178e-06 8.344088e-04 3.398646e-06 -5.710321e-04 6.952602e-02 2.831877e-04 < Atom momenta: 2 H -4.078734e-04 3.379110e-04 -8.701882e-06 -3.398551e-02 2.815599e-02 -7.250729e-04 < Atom momenta: 3 H -4.858003e-06 5.453555e-04 8.372302e-04 -4.047867e-04 4.544103e-02 6.976111e-02 < Atom momenta: 4 H -1.177554e-04 3.641547e-04 -5.314091e-04 -9.811817e-03 3.034271e-02 -4.427896e-02 < Atom momenta: 5 H 2.135491e-04 -2.688559e-04 4.069000e-04 1.779370e-02 -2.240206e-02 3.390441e-02 < Atom momenta: 6 H 3.018553e-04 -2.955649e-04 -3.938614e-04 2.515170e-02 -2.462756e-02 -3.281798e-02 < Atom momenta: 7 H 2.617620e-04 -6.582114e-05 2.736181e-05 2.181097e-02 -5.484460e-03 2.279887e-03 > Atom momenta: 0 C -2.297569e-03 1.773911e-03 -8.685953e-05 -1.914420e-01 1.478088e-01 -7.237457e-03 > Atom momenta: 1 C 1.401657e-02 -7.136583e-04 -7.519379e-06 1.167913e+00 -5.946464e-02 -6.265424e-04 > Atom momenta: 2 H -1.473483e-02 1.826788e-02 -8.929015e-05 -1.227761e+00 1.522147e+00 -7.439985e-03 > Atom momenta: 3 H -1.514893e-02 -9.637055e-03 -1.420023e-02 -1.262265e+00 -8.029950e-01 -1.183215e+00 > Atom momenta: 4 H -1.540739e-02 -9.982608e-03 1.422191e-02 -1.283800e+00 -8.317877e-01 1.185022e+00 > Atom momenta: 5 H 1.126827e-02 1.432243e-02 -2.391947e-02 9.389136e-01 1.193397e+00 -1.993058e+00 > Atom momenta: 6 H 1.078213e-02 1.440810e-02 2.409751e-02 8.984068e-01 1.200536e+00 2.007893e+00 > Atom momenta: 7 H 1.152175e-02 -2.843899e-02 -1.606093e-05 9.600347e-01 -2.369642e+00 -1.338256e-03 < Energy of MO: 0 occ -1.267358e+00 -3.448685e+01 < Energy of MO: 1 occ -8.274652e-01 -2.251665e+01 < Energy of MO: 2 occ -5.676768e-01 -1.544740e+01 < Energy of MO: 3 occ -5.623284e-01 -1.530186e+01 < Energy of MO: 4 occ -4.990278e-01 -1.357935e+01 < Energy of MO: 5 occ -4.428093e-01 -1.204955e+01 < Energy of MO: 6 occ -4.364826e-01 -1.187739e+01 < Energy of MO: 7 unocc 1.458298e-01 3.968262e+00 < Energy of MO: 8 unocc 1.466838e-01 3.991500e+00 < Energy of MO: 9 unocc 1.509552e-01 4.107732e+00 < Energy of MO: 10 unocc 1.540735e-01 4.192587e+00 < Energy of MO: 11 unocc 1.736423e-01 4.725086e+00 < Energy of MO: 12 unocc 1.783262e-01 4.852543e+00 < Energy of MO: 13 unocc 1.840225e-01 5.007547e+00 > Energy of MO: 0 occ -3.504684e+00 -9.536808e+01 > Energy of MO: 1 occ -3.061383e+00 -8.330513e+01 > Energy of MO: 2 occ -2.781775e+00 -7.569655e+01 > Energy of MO: 3 occ -2.779942e+00 -7.564667e+01 > Energy of MO: 4 occ -2.685454e+00 -7.307550e+01 > Energy of MO: 5 occ -2.626941e+00 -7.148328e+01 > Energy of MO: 6 occ -2.559360e+00 -6.964430e+01 > Energy of MO: 7 unocc -2.498997e+00 -6.800172e+01 > Energy of MO: 8 unocc -2.479660e+00 -6.747552e+01 > Energy of MO: 9 unocc -2.477664e+00 -6.742121e+01 > Energy of MO: 10 unocc -2.415868e+00 -6.573963e+01 > Energy of MO: 11 unocc -2.076402e+00 -5.650221e+01 > Energy of MO: 12 unocc -2.020089e+00 -5.496986e+01 > Energy of MO: 13 unocc -2.000954e+00 -5.444916e+01 < Electronic energy(SCF): -1.212781e+01 -3.300171e+02 > Electronic energy(SCF): 4.109782e+00 1.118338e+02 < Core repulsion energy: 2.185509e+01 5.947120e+02 > Core repulsion energy: 2.182792e+01 5.939726e+02 < Empirical van der Waals correction: -1.838912e-03 -5.003975e-02 > Empirical van der Waals correction: -1.836178e-03 -4.996533e-02 < Total Dipole moment(SCF): -1.747120e-02 -3.260805e-02 -1.358814e-02 3.941022e-02 -4.440738e-02 -8.288140e-02 -3.453762e-02 1.001708e-01 > Total Dipole moment(SCF): 6.589084e+00 -1.649604e-01 -1.817187e-02 6.591174e+00 1.674779e+01 -4.192876e-01 -4.618830e-02 1.675310e+01 < Electronic Dipole moment(SCF): 1.018112e-02 -2.135901e-02 5.089284e-04 2.366688e-02 2.587783e-02 -5.428920e-02 1.293567e-03 6.015523e-02 > Electronic Dipole moment(SCF): 6.618414e+00 -1.534761e-01 -4.040721e-03 6.620195e+00 1.682233e+01 -3.900975e-01 -1.027049e-02 1.682686e+01 < Core Dipole moment: -2.765232e-02 -1.124904e-02 -1.409707e-02 3.301392e-02 -7.028521e-02 -2.859221e-02 -3.583119e-02 8.391304e-02 > Core Dipole moment: -2.933003e-02 -1.148423e-02 -1.413115e-02 3.452286e-02 -7.454952e-02 -2.919001e-02 -3.591782e-02 8.774838e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.174013e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.159571e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 4.160125e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 3.676922e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 3.744620e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 3.752485e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 3.744067e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 4.257626e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -6.738156e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.527861e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Core kinetic: 1.125280e-05 3.062068e-04 < Core repulsion: 2.185509e+01 5.947120e+02 < VdW correction: -1.838912e-03 -5.003975e-02 > Core kinetic: 1.860249e-02 5.062037e-01 > Core repulsion: 2.182792e+01 5.939726e+02 > VdW correction: -1.836178e-03 -4.996533e-02 < (inc. core rep. and vdW): -1.212781e+01 -3.300171e+02 < Total: -1.212780e+01 -3.300168e+02 < Error: 1.806463e-09 4.915674e-08 > (inc. core rep. and vdW): 4.109782e+00 1.118338e+02 > Total: 4.128384e+00 1.123400e+02 > Error: 1.380483e-02 3.756515e-01 < Atom coordinates: 0 C -4.245968e-06 3.776882e-02 -6.035775e-06 -2.246869e-06 1.998640e-02 -3.193994e-06 < Atom coordinates: 1 C 2.822873e+00 -2.833112e-02 3.779512e-03 1.493800e+00 -1.499218e-02 2.000032e-03 < Atom coordinates: 2 H -6.614902e-01 1.967465e+00 1.887890e-03 -3.500456e-01 1.041138e+00 9.990282e-04 < Atom coordinates: 3 H -6.956092e-01 -9.834874e-01 -1.738371e+00 -3.681005e-01 -5.204391e-01 -9.199065e-01 < Atom coordinates: 4 H -6.992235e-01 -9.840925e-01 1.703665e+00 -3.700131e-01 -5.207593e-01 9.015407e-01 < Atom coordinates: 5 H 3.499629e+00 9.826009e-01 -1.701990e+00 1.851924e+00 5.199700e-01 -9.006546e-01 < Atom coordinates: 6 H 3.458263e+00 9.901541e-01 1.719568e+00 1.830034e+00 5.239670e-01 9.099560e-01 < Atom coordinates: 7 H 3.514946e+00 -1.965518e+00 5.774352e-06 1.860029e+00 -1.040107e+00 3.055656e-06 > Atom coordinates: 0 C -4.069972e-05 3.782592e-02 -1.539527e-06 -2.153737e-05 2.001662e-02 -8.146825e-07 > Atom coordinates: 1 C 2.823121e+00 -2.835853e-02 3.779319e-03 1.493931e+00 -1.500669e-02 1.999930e-03 > Atom coordinates: 2 H -6.645139e-01 1.971250e+00 1.870882e-03 -3.516456e-01 1.043140e+00 9.900282e-04 > Atom coordinates: 3 H -6.988053e-01 -9.856365e-01 -1.741545e+00 -3.697918e-01 -5.215763e-01 -9.215860e-01 > Atom coordinates: 4 H -7.024503e-01 -9.862763e-01 1.706779e+00 -3.717207e-01 -5.219149e-01 9.031884e-01 > Atom coordinates: 5 H 3.501962e+00 9.856804e-01 -1.707125e+00 1.853159e+00 5.215996e-01 -9.033714e-01 > Atom coordinates: 6 H 3.460475e+00 9.932574e-01 1.724737e+00 1.831204e+00 5.256092e-01 9.126913e-01 > Atom coordinates: 7 H 3.517322e+00 -1.971506e+00 -3.388257e-06 1.861287e+00 -1.043276e+00 -1.792988e-06 < Center of Mass: 1.409688e+00 4.008516e-03 9.965591e-04 7.459748e-01 2.121215e-03 5.273564e-04 > Center of Mass: 1.409688e+00 4.008511e-03 9.965585e-04 7.459748e-01 2.121213e-03 5.273560e-04 < Atom momenta: 0 C -3.595881e-04 -2.176188e-03 -5.111438e-04 -2.996220e-02 -1.813280e-01 -4.259039e-02 < Atom momenta: 1 C -1.032311e-05 1.251038e-03 5.110521e-06 -8.601593e-04 1.042411e-01 4.258275e-04 < Atom momenta: 2 H -6.115765e-04 5.063842e-04 -1.304488e-05 -5.095881e-02 4.219379e-02 -1.086947e-03 < Atom momenta: 3 H -7.500522e-06 8.176176e-04 1.255131e-03 -6.249712e-04 6.812691e-02 1.045821e-01 < Atom momenta: 4 H -1.767535e-04 5.459593e-04 -7.966367e-04 -1.472775e-02 4.549134e-02 -6.637871e-02 < Atom momenta: 5 H 3.203855e-04 -4.030803e-04 6.100003e-04 2.669570e-02 -3.358614e-02 5.082747e-02 < Atom momenta: 6 H 4.528173e-04 -4.431446e-04 -5.904543e-04 3.773041e-02 -3.692444e-02 -4.919883e-02 < Atom momenta: 7 H 3.925389e-04 -9.858598e-05 4.103811e-05 3.270779e-02 -8.214548e-03 3.419447e-03 > Atom momenta: 0 C -3.425570e-03 2.664260e-03 -1.289330e-04 -2.854311e-01 2.219959e-01 -1.074317e-02 > Atom momenta: 1 C 2.101647e-02 -1.071780e-03 -1.127233e-05 1.751169e+00 -8.930465e-02 -9.392522e-04 > Atom momenta: 2 H -2.208882e-02 2.736162e-02 -1.337816e-04 -1.840522e+00 2.279871e+00 -1.114717e-02 > Atom momenta: 3 H -2.271175e-02 -1.443821e-02 -2.127222e-02 -1.892427e+00 -1.203045e+00 -1.772479e+00 > Atom momenta: 4 H -2.309878e-02 -1.495520e-02 2.130348e-02 -1.924675e+00 -1.246123e+00 1.775085e+00 > Atom momenta: 5 H 1.688599e-02 2.146555e-02 -3.584877e-02 1.407003e+00 1.788589e+00 -2.987051e+00 > Atom momenta: 6 H 1.615749e-02 2.159414e-02 3.611567e-02 1.346302e+00 1.799303e+00 3.009291e+00 > Atom momenta: 7 H 1.726497e-02 -4.262037e-02 -2.418636e-05 1.438581e+00 -3.551287e+00 -2.015297e-03 < Energy of MO: 0 occ -1.267368e+00 -3.448711e+01 < Energy of MO: 1 occ -8.274816e-01 -2.251710e+01 < Energy of MO: 2 occ -5.676724e-01 -1.544728e+01 < Energy of MO: 3 occ -5.623346e-01 -1.530203e+01 < Energy of MO: 4 occ -4.990329e-01 -1.357949e+01 < Energy of MO: 5 occ -4.428080e-01 -1.204952e+01 < Energy of MO: 6 occ -4.364914e-01 -1.187763e+01 < Energy of MO: 7 unocc 1.458343e-01 3.968384e+00 < Energy of MO: 8 unocc 1.466920e-01 3.991725e+00 < Energy of MO: 9 unocc 1.509553e-01 4.107735e+00 < Energy of MO: 10 unocc 1.540799e-01 4.192762e+00 < Energy of MO: 11 unocc 1.736447e-01 4.725149e+00 < Energy of MO: 12 unocc 1.783349e-01 4.852779e+00 < Energy of MO: 13 unocc 1.840190e-01 5.007453e+00 > Energy of MO: 0 occ -3.500510e+00 -9.525450e+01 > Energy of MO: 1 occ -3.058240e+00 -8.321962e+01 > Energy of MO: 2 occ -2.778906e+00 -7.561849e+01 > Energy of MO: 3 occ -2.777079e+00 -7.556877e+01 > Energy of MO: 4 occ -2.682521e+00 -7.299570e+01 > Energy of MO: 5 occ -2.623961e+00 -7.140219e+01 > Energy of MO: 6 occ -2.556581e+00 -6.956866e+01 > Energy of MO: 7 unocc -2.496439e+00 -6.793209e+01 > Energy of MO: 8 unocc -2.476778e+00 -6.739710e+01 > Energy of MO: 9 unocc -2.474787e+00 -6.734292e+01 > Energy of MO: 10 unocc -2.412768e+00 -6.565529e+01 > Energy of MO: 11 unocc -2.073090e+00 -5.641210e+01 > Energy of MO: 12 unocc -2.016787e+00 -5.488001e+01 > Energy of MO: 13 unocc -1.997566e+00 -5.435696e+01 < Electronic energy(SCF): -1.212782e+01 -3.300173e+02 > Electronic energy(SCF): 4.084532e+00 1.111467e+02 < Core repulsion energy: 2.185525e+01 5.947163e+02 > Core repulsion energy: 2.180703e+01 5.934043e+02 < Empirical van der Waals correction: -1.838814e-03 -5.003708e-02 > Empirical van der Waals correction: -1.834010e-03 -4.990634e-02 < Total Dipole moment(SCF): -1.740200e-02 -3.253703e-02 -1.355303e-02 3.930868e-02 -4.423149e-02 -8.270089e-02 -3.444836e-02 9.991272e-02 > Total Dipole moment(SCF): 6.604358e+00 -1.655407e-01 -1.818559e-02 6.606457e+00 1.678661e+01 -4.207625e-01 -4.622317e-02 1.679194e+01 < Electronic Dipole moment(SCF): 1.022343e-02 -2.135523e-02 5.072636e-04 2.368167e-02 2.598537e-02 -5.427959e-02 1.289336e-03 6.019282e-02 > Electronic Dipole moment(SCF): 6.634968e+00 -1.539406e-01 -4.064584e-03 6.636754e+00 1.686441e+01 -3.912780e-01 -1.033114e-02 1.686895e+01 < Core Dipole moment: -2.762543e-02 -1.118180e-02 -1.406029e-02 3.295283e-02 -7.021686e-02 -2.842129e-02 -3.573770e-02 8.375774e-02 > Core Dipole moment: -3.060946e-02 -1.160009e-02 -1.412101e-02 3.564974e-02 -7.780149e-02 -2.948450e-02 -3.589203e-02 9.061261e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.173942e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.159491e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 4.159801e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 3.676815e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 3.744431e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 3.752273e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 3.743848e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 4.257166e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -6.813181e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.530439e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Core kinetic: 1.997658e-05 5.435948e-04 < Core repulsion: 2.185525e+01 5.947163e+02 < VdW correction: -1.838814e-03 -5.003708e-02 > Core kinetic: 3.298543e-02 8.975864e-01 > Core repulsion: 2.180703e+01 5.934043e+02 > VdW correction: -1.834010e-03 -4.990634e-02 < (inc. core rep. and vdW): -1.212782e+01 -3.300173e+02 < Total: -1.212780e+01 -3.300168e+02 < Error: 3.207925e-09 8.729277e-08 > (inc. core rep. and vdW): 4.084532e+00 1.111467e+02 > Total: 4.117517e+00 1.120442e+02 > Error: 2.467210e-02 6.713674e-01 < Atom coordinates: 0 C -7.546168e-06 3.774885e-02 -1.072683e-05 -3.993260e-06 1.997583e-02 -5.676394e-06 < Atom coordinates: 1 C 2.822873e+00 -2.831964e-02 3.779559e-03 1.493800e+00 -1.498611e-02 2.000057e-03 < Atom coordinates: 2 H -6.615571e-01 1.967521e+00 1.886463e-03 -3.500810e-01 1.041167e+00 9.982730e-04 < Atom coordinates: 3 H -6.956101e-01 -9.833979e-01 -1.738234e+00 -3.681010e-01 -5.203918e-01 -9.198338e-01 < Atom coordinates: 4 H -6.992429e-01 -9.840328e-01 1.703578e+00 -3.700234e-01 -5.207277e-01 9.014945e-01 < Atom coordinates: 5 H 3.499664e+00 9.825568e-01 -1.701924e+00 1.851942e+00 5.199466e-01 -9.006192e-01 < Atom coordinates: 6 H 3.458312e+00 9.901057e-01 1.719503e+00 1.830060e+00 5.239413e-01 9.099218e-01 < Atom coordinates: 7 H 3.514989e+00 -1.965529e+00 1.026471e-05 1.860052e+00 -1.040113e+00 5.431849e-06 > Atom coordinates: 0 C -7.204974e-05 3.785040e-02 -2.716967e-06 -3.812708e-05 2.002957e-02 -1.437757e-06 > Atom coordinates: 1 C 2.823314e+00 -2.836837e-02 3.779216e-03 1.494033e+00 -1.501189e-02 1.999875e-03 > Atom coordinates: 2 H -6.669302e-01 1.974241e+00 1.856252e-03 -3.529243e-01 1.044724e+00 9.822864e-04 > Atom coordinates: 3 H -7.012899e-01 -9.872154e-01 -1.743871e+00 -3.711066e-01 -5.224119e-01 -9.228170e-01 > Atom coordinates: 4 H -7.049773e-01 -9.879118e-01 1.709108e+00 -3.730579e-01 -5.227804e-01 9.044212e-01 > Atom coordinates: 5 H 3.503809e+00 9.880283e-01 -1.711046e+00 1.854136e+00 5.228420e-01 -9.054464e-01 > Atom coordinates: 6 H 3.462242e+00 9.956193e-01 1.728687e+00 1.832139e+00 5.268590e-01 9.147817e-01 > Atom coordinates: 7 H 3.519211e+00 -1.976168e+00 -6.040148e-06 1.862286e+00 -1.045743e+00 -3.196309e-06 < Center of Mass: 1.409688e+00 4.008517e-03 9.965598e-04 7.459748e-01 2.121216e-03 5.273567e-04 > Center of Mass: 1.409688e+00 4.008509e-03 9.965587e-04 7.459748e-01 2.121212e-03 5.273561e-04 < Atom momenta: 0 C -4.791636e-04 -2.899367e-03 -6.810911e-04 -3.992568e-02 -2.415859e-01 -5.675103e-02 < Atom momenta: 1 C -1.385193e-05 1.666985e-03 6.837569e-06 -1.154194e-03 1.388994e-01 5.697314e-04 < Atom momenta: 2 H -8.149999e-04 6.742808e-04 -1.737757e-05 -6.790880e-02 5.618356e-02 -1.447963e-03 < Atom momenta: 3 H -1.039997e-05 1.089384e-03 1.672175e-03 -8.665637e-04 9.077147e-02 1.393318e-01 < Atom momenta: 4 H -2.358967e-04 7.274399e-04 -1.061292e-03 -1.965578e-02 6.061297e-02 -8.843075e-02 < Atom momenta: 5 H 4.272979e-04 -5.370625e-04 8.126816e-04 3.560404e-02 -4.475003e-02 6.771562e-02 < Atom momenta: 6 H 6.038230e-04 -5.904833e-04 -7.866427e-04 5.031276e-02 -4.920124e-02 -6.554597e-02 < Atom momenta: 7 H 5.231912e-04 -1.311770e-04 5.470902e-05 4.359422e-02 -1.093015e-02 4.558557e-03 > Atom momenta: 0 C -4.528382e-03 3.558636e-03 -1.695797e-04 -3.773215e-01 2.965187e-01 -1.413000e-02 > Atom momenta: 1 C 2.800587e-02 -1.431435e-03 -1.500928e-05 2.333552e+00 -1.192725e-01 -1.250628e-03 > Atom momenta: 2 H -2.942675e-02 3.640740e-02 -1.779510e-04 -2.451945e+00 3.033599e+00 -1.482753e-02 > Atom momenta: 3 H -3.026056e-02 -1.921869e-02 -2.831060e-02 -2.521422e+00 -1.601372e+00 -2.358943e+00 > Atom momenta: 4 H -3.077548e-02 -1.990540e-02 2.835000e-02 -2.564327e+00 -1.658592e+00 2.362226e+00 > Atom momenta: 5 H 2.248412e-02 2.858719e-02 -4.774190e-02 1.873460e+00 2.381990e+00 -3.978032e+00 > Atom momenta: 6 H 2.151409e-02 2.875878e-02 4.809749e-02 1.792633e+00 2.396288e+00 4.007660e+00 > Atom momenta: 7 H 2.298710e-02 -5.675648e-02 -3.244371e-05 1.915370e+00 -4.729159e+00 -2.703329e-03 < Energy of MO: 0 occ -1.267380e+00 -3.448745e+01 < Energy of MO: 1 occ -8.275026e-01 -2.251767e+01 < Energy of MO: 2 occ -5.676668e-01 -1.544712e+01 < Energy of MO: 3 occ -5.623424e-01 -1.530224e+01 < Energy of MO: 4 occ -4.990395e-01 -1.357966e+01 < Energy of MO: 5 occ -4.428064e-01 -1.204947e+01 < Energy of MO: 6 occ -4.365027e-01 -1.187794e+01 < Energy of MO: 7 unocc 1.458399e-01 3.968537e+00 < Energy of MO: 8 unocc 1.467027e-01 3.992015e+00 < Energy of MO: 9 unocc 1.509555e-01 4.107740e+00 < Energy of MO: 10 unocc 1.540882e-01 4.192987e+00 < Energy of MO: 11 unocc 1.736476e-01 4.725230e+00 < Energy of MO: 12 unocc 1.783461e-01 4.853082e+00 < Energy of MO: 13 unocc 1.840146e-01 5.007332e+00 > Energy of MO: 0 occ -3.495139e+00 -9.510833e+01 > Energy of MO: 1 occ -3.054189e+00 -8.310938e+01 > Energy of MO: 2 occ -2.775207e+00 -7.551783e+01 > Energy of MO: 3 occ -2.773388e+00 -7.546832e+01 > Energy of MO: 4 occ -2.678740e+00 -7.289282e+01 > Energy of MO: 5 occ -2.620112e+00 -7.129745e+01 > Energy of MO: 6 occ -2.552998e+00 -6.947116e+01 > Energy of MO: 7 unocc -2.493137e+00 -6.784226e+01 > Energy of MO: 8 unocc -2.473065e+00 -6.729605e+01 > Energy of MO: 9 unocc -2.471079e+00 -6.724202e+01 > Energy of MO: 10 unocc -2.408767e+00 -6.554641e+01 > Energy of MO: 11 unocc -2.068821e+00 -5.629593e+01 > Energy of MO: 12 unocc -2.012532e+00 -5.476421e+01 > Energy of MO: 13 unocc -1.993201e+00 -5.423818e+01 < Electronic energy(SCF): -1.212783e+01 -3.300176e+02 > Electronic energy(SCF): 4.052016e+00 1.102619e+02 < Core repulsion energy: 2.185545e+01 5.947217e+02 > Core repulsion energy: 2.178030e+01 5.926768e+02 < Empirical van der Waals correction: -1.838688e-03 -5.003365e-02 > Empirical van der Waals correction: -1.831303e-03 -4.983268e-02 < Total Dipole moment(SCF): -1.731299e-02 -3.244540e-02 -1.350752e-02 3.917775e-02 -4.400524e-02 -8.246799e-02 -3.433269e-02 9.957994e-02 > Total Dipole moment(SCF): 6.624051e+00 -1.662888e-01 -1.819948e-02 6.626163e+00 1.683666e+01 -4.226640e-01 -4.625848e-02 1.684203e+01 < Electronic Dipole moment(SCF): 1.027788e-02 -2.134996e-02 5.055169e-04 2.370045e-02 2.612378e-02 -5.426621e-02 1.284896e-03 6.024055e-02 > Electronic Dipole moment(SCF): 6.656307e+00 -1.545394e-01 -4.091337e-03 6.658102e+00 1.691865e+01 -3.928001e-01 -1.039914e-02 1.692321e+01 < Core Dipole moment: -2.759087e-02 -1.109543e-02 -1.401303e-02 3.287446e-02 -7.012902e-02 -2.820178e-02 -3.561758e-02 8.355855e-02 > Core Dipole moment: -3.225626e-02 -1.174937e-02 -1.410815e-02 3.711541e-02 -8.198726e-02 -2.986392e-02 -3.585934e-02 9.433799e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.173851e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.159399e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 4.159428e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 3.676650e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 3.744179e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 3.752015e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 3.743579e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 4.256647e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -6.910184e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.533741e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Core kinetic: 3.115648e-05 8.478176e-04 < Core repulsion: 2.185545e+01 5.947217e+02 < VdW correction: -1.838688e-03 -5.003365e-02 > Core kinetic: 5.136896e-02 1.397832e+00 > Core repulsion: 2.178030e+01 5.926768e+02 > VdW correction: -1.831303e-03 -4.983268e-02 < (inc. core rep. and vdW): -1.212783e+01 -3.300176e+02 < Total: -1.212780e+01 -3.300168e+02 < Error: 4.976553e-09 1.354200e-07 > (inc. core rep. and vdW): 4.052016e+00 1.102619e+02 > Total: 4.103385e+00 1.116597e+02 > Error: 3.880404e-02 1.055920e+00 < Atom coordinates: 0 C -1.178636e-05 3.772320e-02 -1.675381e-05 -6.237071e-06 1.996226e-02 -8.865734e-06 < Atom coordinates: 1 C 2.822873e+00 -2.830489e-02 3.779620e-03 1.493800e+00 -1.497830e-02 2.000089e-03 < Atom coordinates: 2 H -6.616431e-01 1.967592e+00 1.884630e-03 -3.501265e-01 1.041205e+00 9.973032e-04 < Atom coordinates: 3 H -6.956112e-01 -9.832830e-01 -1.738058e+00 -3.681016e-01 -5.203310e-01 -9.197405e-01 < Atom coordinates: 4 H -6.992678e-01 -9.839561e-01 1.703466e+00 -3.700366e-01 -5.206871e-01 9.014353e-01 < Atom coordinates: 5 H 3.499709e+00 9.825001e-01 -1.701838e+00 1.851966e+00 5.199167e-01 -9.005739e-01 < Atom coordinates: 6 H 3.458376e+00 9.900434e-01 1.719420e+00 1.830094e+00 5.239084e-01 9.098779e-01 < Atom coordinates: 7 H 3.515044e+00 -1.965543e+00 1.603700e-05 1.860081e+00 -1.040120e+00 8.486416e-06 > Atom coordinates: 0 C -1.119609e-04 3.788192e-02 -4.208128e-06 -5.924716e-05 2.004625e-02 -2.226846e-06 > Atom coordinates: 1 C 2.823562e+00 -2.838105e-02 3.779083e-03 1.494165e+00 -1.501861e-02 1.999805e-03 > Atom coordinates: 2 H -6.700340e-01 1.978079e+00 1.837501e-03 -3.545667e-01 1.046754e+00 9.723637e-04 > Atom coordinates: 3 H -7.044818e-01 -9.892416e-01 -1.746856e+00 -3.727957e-01 -5.234841e-01 -9.243963e-01 > Atom coordinates: 4 H -7.082234e-01 -9.900103e-01 1.712097e+00 -3.747757e-01 -5.238909e-01 9.060026e-01 > Atom coordinates: 5 H 3.506180e+00 9.910429e-01 -1.716080e+00 1.855390e+00 5.244373e-01 -9.081106e-01 > Atom coordinates: 6 H 3.464510e+00 9.986521e-01 1.733759e+00 1.833340e+00 5.284639e-01 9.174658e-01 > Atom coordinates: 7 H 3.521634e+00 -1.982153e+00 -9.474245e-06 1.863569e+00 -1.048910e+00 -5.013554e-06 < Center of Mass: 1.409688e+00 4.008519e-03 9.965607e-04 7.459748e-01 2.121217e-03 5.273572e-04 > Center of Mass: 1.409688e+00 4.008507e-03 9.965589e-04 7.459748e-01 2.121210e-03 5.273563e-04 < Atom momenta: 0 C -5.984898e-04 -3.620654e-03 -8.506680e-04 -4.986838e-02 -3.016862e-01 -7.088079e-02 < Atom momenta: 1 C -1.746069e-05 2.082025e-03 8.584891e-06 -1.454889e-03 1.734820e-01 7.153248e-04 < Atom momenta: 2 H -1.018051e-03 8.414103e-04 -2.169637e-05 -8.482774e-02 7.010940e-02 -1.807822e-03 < Atom momenta: 3 H -1.364204e-05 1.360490e-03 2.088078e-03 -1.136705e-03 1.133610e-01 1.739863e-01 < Atom momenta: 4 H -2.952335e-04 9.084893e-04 -1.325184e-03 -2.459994e-02 7.569868e-02 -1.104192e-01 < Atom momenta: 5 H 5.343120e-04 -6.707226e-04 1.014805e-03 4.452084e-02 -5.588708e-02 8.455727e-02 < Atom momenta: 6 H 7.548873e-04 -7.375012e-04 -9.822920e-04 6.289999e-02 -6.145132e-02 -8.184819e-02 < Atom momenta: 7 H 6.536774e-04 -1.635369e-04 6.837275e-05 5.446681e-02 -1.362650e-02 5.697070e-03 > Atom momenta: 0 C -5.597213e-03 4.458278e-03 -2.085177e-04 -4.663804e-01 3.714801e-01 -1.737446e-02 > Atom momenta: 1 C 3.498058e-02 -1.793085e-03 -1.872822e-05 2.914711e+00 -1.494065e-01 -1.560505e-03 > Atom momenta: 2 H -3.674333e-02 4.538968e-02 -2.215673e-04 -3.061590e+00 3.782036e+00 -1.846180e-02 > Atom momenta: 3 H -3.779071e-02 -2.397180e-02 -3.530444e-02 -3.148861e+00 -1.997419e+00 -2.941696e+00 > Atom momenta: 4 H -3.843270e-02 -2.482588e-02 3.535012e-02 -3.202354e+00 -2.068584e+00 2.945502e+00 > Atom momenta: 5 H 2.805627e-02 3.568050e-02 -5.958742e-02 2.337752e+00 2.973031e+00 -4.965044e+00 > Atom momenta: 6 H 2.684580e-02 3.589527e-02 6.003145e-02 2.236891e+00 2.990926e+00 5.002042e+00 > Atom momenta: 7 H 2.868130e-02 -7.083297e-02 -4.089198e-05 2.389832e+00 -5.902064e+00 -3.407271e-03 MPI processes: 1 MKL_NUM_THREADS:2 OMP_NUM_THREADS:2 command: ../src/molds < c2h6_pm3_vdw_force.in > temp.dat command: diff c2h6_pm3_vdw_force.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < Energy of MO: 0 occ -1.267346e+00 -3.448652e+01 < Energy of MO: 1 occ -8.274441e-01 -2.251608e+01 < Energy of MO: 2 occ -5.676823e-01 -1.544755e+01 < Energy of MO: 3 occ -5.623206e-01 -1.530165e+01 < Energy of MO: 4 occ -4.990213e-01 -1.357917e+01 < Energy of MO: 5 occ -4.428108e-01 -1.204959e+01 < Energy of MO: 6 occ -4.364713e-01 -1.187708e+01 < Energy of MO: 7 unocc 1.458240e-01 3.968104e+00 < Energy of MO: 8 unocc 1.466731e-01 3.991211e+00 < Energy of MO: 9 unocc 1.509548e-01 4.107723e+00 < Energy of MO: 10 unocc 1.540652e-01 4.192360e+00 < Energy of MO: 11 unocc 1.736394e-01 4.725006e+00 < Energy of MO: 12 unocc 1.783150e-01 4.852237e+00 < Energy of MO: 13 unocc 1.840269e-01 5.007667e+00 > Energy of MO: 0 occ -3.510045e+00 -9.551394e+01 > Energy of MO: 1 occ -3.065410e+00 -8.341473e+01 > Energy of MO: 2 occ -2.785450e+00 -7.579655e+01 > Energy of MO: 3 occ -2.783610e+00 -7.574649e+01 > Energy of MO: 4 occ -2.689211e+00 -7.317775e+01 > Energy of MO: 5 occ -2.630753e+00 -7.158701e+01 > Energy of MO: 6 occ -2.562924e+00 -6.974127e+01 > Energy of MO: 7 unocc -2.502274e+00 -6.809087e+01 > Energy of MO: 8 unocc -2.483355e+00 -6.757607e+01 > Energy of MO: 9 unocc -2.481353e+00 -6.752159e+01 > Energy of MO: 10 unocc -2.419834e+00 -6.584756e+01 > Energy of MO: 11 unocc -2.080647e+00 -5.661773e+01 > Energy of MO: 12 unocc -2.024323e+00 -5.508507e+01 > Energy of MO: 13 unocc -2.005299e+00 -5.456740e+01 < Electronic energy(SCF): -1.212780e+01 -3.300168e+02 > Electronic energy(SCF): 4.142189e+00 1.127156e+02 < Total Dipole moment(SCF): -1.756247e-02 -3.270272e-02 -1.363573e-02 3.954543e-02 -4.463936e-02 -8.312204e-02 -3.465858e-02 1.005145e-01 > Total Dipole moment(SCF): 6.569508e+00 -1.642166e-01 -1.821230e-02 6.571585e+00 1.669803e+01 -4.173971e-01 -4.629105e-02 1.670331e+01 < Electronic Dipole moment(SCF): 1.012444e-02 -2.136713e-02 5.086683e-04 2.364989e-02 2.573377e-02 -5.430985e-02 1.292906e-03 6.011205e-02 > Electronic Dipole moment(SCF): 6.597195e+00 -1.528810e-01 -4.067894e-03 6.598967e+00 1.676840e+01 -3.885849e-01 -1.033956e-02 1.677291e+01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.174044e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.159704e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 4.160154e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 3.677095e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 3.744781e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 3.752872e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 3.744436e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 4.258139e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -6.642274e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.524534e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < (inc. core rep. and vdW): -1.212780e+01 -3.300168e+02 < Total: -1.212780e+01 -3.300168e+02 > (inc. core rep. and vdW): 4.142189e+00 1.127156e+02 > Total: 4.142189e+00 1.127156e+02 < Energy of MO: 0 occ -1.267348e+00 -3.448656e+01 < Energy of MO: 1 occ -8.274464e-01 -2.251614e+01 < Energy of MO: 2 occ -5.676818e-01 -1.544753e+01 < Energy of MO: 3 occ -5.623215e-01 -1.530167e+01 < Energy of MO: 4 occ -4.990220e-01 -1.357919e+01 < Energy of MO: 5 occ -4.428107e-01 -1.204959e+01 < Energy of MO: 6 occ -4.364726e-01 -1.187712e+01 < Energy of MO: 7 unocc 1.458246e-01 3.968122e+00 < Energy of MO: 8 unocc 1.466743e-01 3.991244e+00 < Energy of MO: 9 unocc 1.509549e-01 4.107726e+00 < Energy of MO: 10 unocc 1.540661e-01 4.192387e+00 < Energy of MO: 11 unocc 1.736397e-01 4.725015e+00 < Energy of MO: 12 unocc 1.783163e-01 4.852272e+00 < Energy of MO: 13 unocc 1.840265e-01 5.007655e+00 > Energy of MO: 0 occ -3.509450e+00 -9.549775e+01 > Energy of MO: 1 occ -3.064964e+00 -8.340258e+01 > Energy of MO: 2 occ -2.785043e+00 -7.578547e+01 > Energy of MO: 3 occ -2.783204e+00 -7.573543e+01 > Energy of MO: 4 occ -2.688795e+00 -7.316642e+01 > Energy of MO: 5 occ -2.630331e+00 -7.157552e+01 > Energy of MO: 6 occ -2.562529e+00 -6.973052e+01 > Energy of MO: 7 unocc -2.501911e+00 -6.808100e+01 > Energy of MO: 8 unocc -2.482945e+00 -6.756493e+01 > Energy of MO: 9 unocc -2.480944e+00 -6.751047e+01 > Energy of MO: 10 unocc -2.419395e+00 -6.583561e+01 > Energy of MO: 11 unocc -2.080176e+00 -5.660492e+01 > Energy of MO: 12 unocc -2.023853e+00 -5.507230e+01 > Energy of MO: 13 unocc -2.004817e+00 -5.455429e+01 < Electronic energy(SCF): -1.212780e+01 -3.300168e+02 > Electronic energy(SCF): 4.138591e+00 1.126177e+02 < Core repulsion energy: 2.185491e+01 5.947072e+02 > Core repulsion energy: 2.185189e+01 5.946249e+02 < Empirical van der Waals correction: -1.839024e-03 -5.004280e-02 > Empirical van der Waals correction: -1.838717e-03 -5.003443e-02 < Total Dipole moment(SCF): -1.755173e-02 -3.269112e-02 -1.362973e-02 3.952900e-02 -4.461206e-02 -8.309255e-02 -3.464331e-02 1.004727e-01 > Total Dipole moment(SCF): 6.571679e+00 -1.642990e-01 -1.820392e-02 6.573758e+00 1.670355e+01 -4.176065e-01 -4.626975e-02 1.670883e+01 < Electronic Dipole moment(SCF): 1.013134e-02 -2.136516e-02 5.094149e-04 2.365108e-02 2.575130e-02 -5.430482e-02 1.294804e-03 6.011505e-02 > Electronic Dipole moment(SCF): 6.599548e+00 -1.529469e-01 -4.061001e-03 6.601322e+00 1.677438e+01 -3.887524e-01 -1.032204e-02 1.677889e+01 < Core Dipole moment: -2.768307e-02 -1.132596e-02 -1.413914e-02 3.308391e-02 -7.036336e-02 -2.878773e-02 -3.593812e-02 8.409092e-02 > Core Dipole moment: -2.786938e-02 -1.135208e-02 -1.414292e-02 3.325048e-02 -7.083691e-02 -2.885412e-02 -3.594772e-02 8.451429e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.174061e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.159674e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 4.160252e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 3.677079e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 3.744796e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 3.752787e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 3.744365e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 4.258069e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -6.652894e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.524904e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Core kinetic: 1.252350e-06 3.407845e-05 < Core repulsion: 2.185491e+01 5.947072e+02 < VdW correction: -1.839024e-03 -5.004280e-02 > Core kinetic: 2.073108e-03 5.641260e-02 > Core repulsion: 2.185189e+01 5.946249e+02 > VdW correction: -1.838717e-03 -5.003443e-02 < (inc. core rep. and vdW): -1.212780e+01 -3.300168e+02 < Total: -1.212780e+01 -3.300168e+02 < Error: 1.999307e-10 5.440436e-09 > (inc. core rep. and vdW): 4.138591e+00 1.126177e+02 > Total: 4.140664e+00 1.126741e+02 > Error: 1.524860e-03 4.149388e-02 < Atom coordinates: 0 C -4.719246e-07 3.779167e-02 -6.708922e-07 -2.497317e-07 1.999849e-02 -3.550209e-07 < Atom coordinates: 1 C 2.822873e+00 -2.834425e-02 3.779459e-03 1.493800e+00 -1.499913e-02 2.000004e-03 < Atom coordinates: 2 H -6.614137e-01 1.967402e+00 1.889522e-03 -3.500051e-01 1.041104e+00 9.998920e-04 < Atom coordinates: 3 H -6.956083e-01 -9.835897e-01 -1.738528e+00 -3.681001e-01 -5.204932e-01 -9.199896e-01 < Atom coordinates: 4 H -6.992014e-01 -9.841608e-01 1.703765e+00 -3.700015e-01 -5.207955e-01 9.015934e-01 < Atom coordinates: 5 H 3.499589e+00 9.826513e-01 -1.702067e+00 1.851903e+00 5.199967e-01 -9.006949e-01 < Atom coordinates: 6 H 3.458206e+00 9.902096e-01 1.719642e+00 1.830004e+00 5.239963e-01 9.099951e-01 < Atom coordinates: 7 H 3.514897e+00 -1.965506e+00 6.416567e-07 1.860003e+00 -1.040101e+00 3.395501e-07 > Atom coordinates: 0 C -4.543877e-06 3.779801e-02 -1.726562e-07 -2.404516e-06 2.000184e-02 -9.136574e-08 > Atom coordinates: 1 C 2.822901e+00 -2.834729e-02 3.779438e-03 1.493815e+00 -1.500074e-02 1.999992e-03 > Atom coordinates: 2 H -6.617499e-01 1.967823e+00 1.887632e-03 -3.501829e-01 1.041327e+00 9.988917e-04 > Atom coordinates: 3 H -6.959636e-01 -9.838287e-01 -1.738881e+00 -3.682881e-01 -5.206197e-01 -9.201764e-01 > Atom coordinates: 4 H -6.995601e-01 -9.844037e-01 1.704111e+00 -3.701913e-01 -5.209240e-01 9.017767e-01 > Atom coordinates: 5 H 3.499848e+00 9.829937e-01 -1.702638e+00 1.852040e+00 5.201779e-01 -9.009970e-01 > Atom coordinates: 6 H 3.458452e+00 9.905546e-01 1.720216e+00 1.830134e+00 5.241789e-01 9.102992e-01 > Atom coordinates: 7 H 3.515161e+00 -1.966172e+00 -3.754505e-07 1.860143e+00 -1.040453e+00 -1.986798e-07 < Center of Mass: 1.409688e+00 4.008514e-03 9.965584e-04 7.459748e-01 2.121214e-03 5.273560e-04 > Center of Mass: 1.409688e+00 4.008514e-03 9.965583e-04 7.459748e-01 2.121214e-03 5.273559e-04 < Atom momenta: 0 C -1.199428e-04 -7.260347e-04 -1.705063e-04 -9.994077e-03 -6.049589e-02 -1.420721e-02 < Atom momenta: 1 C -3.419052e-06 4.173206e-04 1.696795e-06 -2.848880e-04 3.477269e-02 1.413832e-04 < Atom momenta: 2 H -2.039834e-04 1.690524e-04 -4.352394e-06 -1.699665e-02 1.408607e-02 -3.626575e-04 < Atom momenta: 3 H -2.386376e-06 2.727614e-04 4.187582e-04 -1.988417e-04 2.272749e-02 3.489248e-02 < Atom momenta: 4 H -5.885375e-05 1.821325e-04 -2.657999e-04 -4.903912e-03 1.517595e-02 -2.214742e-02 < Atom momenta: 5 H 1.067624e-04 -1.344689e-04 2.035201e-04 8.895840e-03 -1.120445e-02 1.695804e-02 < Atom momenta: 6 H 1.509211e-04 -1.478233e-04 -1.969984e-04 1.257531e-02 -1.231718e-02 -1.641463e-02 < Atom momenta: 7 H 1.309019e-04 -3.293987e-05 1.368187e-05 1.090723e-02 -2.744672e-03 1.140024e-03 > Atom momenta: 0 C -1.152923e-03 8.862759e-04 -4.372011e-05 -9.606582e-02 7.384778e-02 -3.642921e-03 > Atom momenta: 1 C 7.009934e-03 -3.565712e-04 -3.760649e-06 5.840936e-01 -2.971083e-02 -3.133511e-04 > Atom momenta: 2 H -7.370105e-03 9.141996e-03 -4.466336e-05 -6.141043e-01 7.617448e-01 -3.721516e-03 > Atom momenta: 3 H -7.576794e-03 -4.822014e-03 -7.105749e-03 -6.313264e-01 -4.017880e-01 -5.920772e-01 > Atom momenta: 4 H -7.706160e-03 -4.995049e-03 7.116851e-03 -6.421057e-01 -4.162059e-01 5.930023e-01 > Atom momenta: 5 H 5.637423e-03 7.164844e-03 -1.196585e-02 4.697309e-01 5.970012e-01 -9.970384e-01 > Atom momenta: 6 H 5.394211e-03 7.207670e-03 1.205490e-02 4.494655e-01 6.005696e-01 1.004459e+00 > Atom momenta: 7 H 5.764414e-03 -1.422715e-02 -8.012979e-06 4.803123e-01 -1.185459e+00 -6.676709e-04 < Energy of MO: 0 occ -1.267352e+00 -3.448667e+01 < Energy of MO: 1 occ -8.274535e-01 -2.251634e+01 < Energy of MO: 2 occ -5.676799e-01 -1.544748e+01 < Energy of MO: 3 occ -5.623241e-01 -1.530174e+01 < Energy of MO: 4 occ -4.990242e-01 -1.357925e+01 < Energy of MO: 5 occ -4.428102e-01 -1.204957e+01 < Energy of MO: 6 occ -4.364763e-01 -1.187722e+01 < Energy of MO: 7 unocc 1.458266e-01 3.968175e+00 < Energy of MO: 8 unocc 1.466779e-01 3.991340e+00 < Energy of MO: 9 unocc 1.509550e-01 4.107728e+00 < Energy of MO: 10 unocc 1.540689e-01 4.192462e+00 < Energy of MO: 11 unocc 1.736407e-01 4.725041e+00 < Energy of MO: 12 unocc 1.783200e-01 4.852374e+00 < Energy of MO: 13 unocc 1.840250e-01 5.007614e+00 > Energy of MO: 0 occ -3.507663e+00 -9.544914e+01 > Energy of MO: 1 occ -3.063622e+00 -8.336607e+01 > Energy of MO: 2 occ -2.783818e+00 -7.575216e+01 > Energy of MO: 3 occ -2.781982e+00 -7.570218e+01 > Energy of MO: 4 occ -2.687543e+00 -7.313236e+01 > Energy of MO: 5 occ -2.629062e+00 -7.154099e+01 > Energy of MO: 6 occ -2.561342e+00 -6.969822e+01 > Energy of MO: 7 unocc -2.500819e+00 -6.805130e+01 > Energy of MO: 8 unocc -2.481714e+00 -6.753142e+01 > Energy of MO: 9 unocc -2.479715e+00 -6.747702e+01 > Energy of MO: 10 unocc -2.418074e+00 -6.579967e+01 > Energy of MO: 11 unocc -2.078762e+00 -5.656644e+01 > Energy of MO: 12 unocc -2.022443e+00 -5.503391e+01 > Energy of MO: 13 unocc -2.003370e+00 -5.451490e+01 < Electronic energy(SCF): -1.212780e+01 -3.300169e+02 > Electronic energy(SCF): 4.127794e+00 1.123239e+02 < Core repulsion energy: 2.185498e+01 5.947090e+02 > Core repulsion energy: 2.184289e+01 5.943799e+02 < Empirical van der Waals correction: -1.838982e-03 -5.004165e-02 > Empirical van der Waals correction: -1.837757e-03 -5.000832e-02 < Total Dipole moment(SCF): -1.752111e-02 -3.265956e-02 -1.361388e-02 3.948384e-02 -4.453422e-02 -8.301234e-02 -3.460304e-02 1.003579e-01 > Total Dipole moment(SCF): 6.578200e+00 -1.645468e-01 -1.818951e-02 6.580282e+00 1.672012e+01 -4.182364e-01 -4.623313e-02 1.672541e+01 < Electronic Dipole moment(SCF): 1.015043e-02 -2.136245e-02 5.094804e-04 2.365682e-02 2.579982e-02 -5.429795e-02 1.294970e-03 6.012966e-02 > Electronic Dipole moment(SCF): 6.606616e+00 -1.531452e-01 -4.051027e-03 6.608392e+00 1.679235e+01 -3.892564e-01 -1.029669e-02 1.679686e+01 < Core Dipole moment: -2.767154e-02 -1.129711e-02 -1.412336e-02 3.305764e-02 -7.033405e-02 -2.871438e-02 -3.589801e-02 8.402417e-02 > Core Dipole moment: -2.841693e-02 -1.140161e-02 -1.413848e-02 3.372559e-02 -7.222864e-02 -2.898000e-02 -3.593645e-02 8.572191e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.174054e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.159625e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 4.160257e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 3.677023e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 3.744747e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 3.752643e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 3.744229e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 4.257883e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -6.684807e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.526014e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Core kinetic: 5.006334e-06 1.362304e-04 < Core repulsion: 2.185498e+01 5.947090e+02 < VdW correction: -1.838982e-03 -5.004165e-02 > Core kinetic: 8.283164e-03 2.253982e-01 > Core repulsion: 2.184289e+01 5.943799e+02 > VdW correction: -1.837757e-03 -5.000832e-02 < (inc. core rep. and vdW): -1.212780e+01 -3.300169e+02 < Total: -1.212780e+01 -3.300168e+02 < Error: 7.976322e-10 2.170485e-08 > (inc. core rep. and vdW): 4.127794e+00 1.123239e+02 > Total: 4.136077e+00 1.125493e+02 > Error: 6.112373e-03 1.663275e-01 < Atom coordinates: 0 C -1.887488e-06 3.778310e-02 -2.683183e-06 -9.988154e-07 1.999395e-02 -1.419879e-06 < Atom coordinates: 1 C 2.822873e+00 -2.833933e-02 3.779479e-03 1.493800e+00 -1.499652e-02 2.000014e-03 < Atom coordinates: 2 H -6.614424e-01 1.967426e+00 1.888910e-03 -3.500202e-01 1.041117e+00 9.995680e-04 < Atom coordinates: 3 H -6.956086e-01 -9.835513e-01 -1.738470e+00 -3.681002e-01 -5.204729e-01 -9.199584e-01 < Atom coordinates: 4 H -6.992097e-01 -9.841352e-01 1.703727e+00 -3.700058e-01 -5.207819e-01 9.015736e-01 < Atom coordinates: 5 H 3.499604e+00 9.826324e-01 -1.702038e+00 1.851911e+00 5.199867e-01 -9.006798e-01 < Atom coordinates: 6 H 3.458227e+00 9.901888e-01 1.719614e+00 1.830015e+00 5.239853e-01 9.099804e-01 < Atom coordinates: 7 H 3.514915e+00 -1.965510e+00 2.566528e-06 1.860013e+00 -1.040103e+00 1.358148e-06 > Atom coordinates: 0 C -1.814305e-05 3.780847e-02 -6.880043e-07 -9.600889e-06 2.000738e-02 -3.640762e-07 > Atom coordinates: 1 C 2.822983e+00 -2.835150e-02 3.779393e-03 1.493858e+00 -1.500297e-02 1.999969e-03 > Atom coordinates: 2 H -6.627867e-01 1.969109e+00 1.881348e-03 -3.507316e-01 1.042007e+00 9.955664e-04 > Atom coordinates: 3 H -6.970295e-01 -9.845070e-01 -1.739881e+00 -3.688521e-01 -5.209787e-01 -9.207054e-01 > Atom coordinates: 4 H -7.006442e-01 -9.851064e-01 1.705112e+00 -3.707650e-01 -5.212958e-01 9.023065e-01 > Atom coordinates: 5 H 3.500641e+00 9.840016e-01 -1.704321e+00 1.852460e+00 5.207112e-01 -9.018878e-01 > Atom coordinates: 6 H 3.459211e+00 9.915686e-01 1.721912e+00 1.830535e+00 5.247155e-01 9.111966e-01 > Atom coordinates: 7 H 3.515972e+00 -1.968173e+00 -1.503123e-06 1.860572e+00 -1.041512e+00 -7.954186e-07 < Center of Mass: 1.409688e+00 4.008515e-03 9.965586e-04 7.459748e-01 2.121215e-03 5.273561e-04 > Center of Mass: 1.409688e+00 4.008513e-03 9.965584e-04 7.459748e-01 2.121214e-03 5.273560e-04 < Atom momenta: 0 C -2.398264e-04 -1.451588e-03 -3.409183e-04 -1.998322e-02 -1.209517e-01 -2.840657e-02 < Atom momenta: 1 C -6.853178e-06 8.344088e-04 3.398646e-06 -5.710321e-04 6.952602e-02 2.831877e-04 < Atom momenta: 2 H -4.078734e-04 3.379110e-04 -8.701882e-06 -3.398551e-02 2.815599e-02 -7.250729e-04 < Atom momenta: 3 H -4.858003e-06 5.453555e-04 8.372302e-04 -4.047867e-04 4.544103e-02 6.976111e-02 < Atom momenta: 4 H -1.177554e-04 3.641547e-04 -5.314091e-04 -9.811817e-03 3.034271e-02 -4.427896e-02 < Atom momenta: 5 H 2.135491e-04 -2.688559e-04 4.069000e-04 1.779370e-02 -2.240206e-02 3.390441e-02 < Atom momenta: 6 H 3.018553e-04 -2.955649e-04 -3.938614e-04 2.515170e-02 -2.462756e-02 -3.281798e-02 < Atom momenta: 7 H 2.617620e-04 -6.582114e-05 2.736181e-05 2.181097e-02 -5.484460e-03 2.279887e-03 > Atom momenta: 0 C -2.297569e-03 1.773911e-03 -8.685953e-05 -1.914420e-01 1.478088e-01 -7.237457e-03 > Atom momenta: 1 C 1.401657e-02 -7.136583e-04 -7.519379e-06 1.167913e+00 -5.946464e-02 -6.265424e-04 > Atom momenta: 2 H -1.473483e-02 1.826788e-02 -8.929015e-05 -1.227761e+00 1.522147e+00 -7.439985e-03 > Atom momenta: 3 H -1.514893e-02 -9.637055e-03 -1.420023e-02 -1.262265e+00 -8.029950e-01 -1.183215e+00 > Atom momenta: 4 H -1.540739e-02 -9.982608e-03 1.422191e-02 -1.283800e+00 -8.317877e-01 1.185022e+00 > Atom momenta: 5 H 1.126827e-02 1.432243e-02 -2.391947e-02 9.389136e-01 1.193397e+00 -1.993058e+00 > Atom momenta: 6 H 1.078213e-02 1.440810e-02 2.409751e-02 8.984068e-01 1.200536e+00 2.007893e+00 > Atom momenta: 7 H 1.152175e-02 -2.843899e-02 -1.606093e-05 9.600347e-01 -2.369642e+00 -1.338256e-03 < Energy of MO: 0 occ -1.267358e+00 -3.448685e+01 < Energy of MO: 1 occ -8.274652e-01 -2.251665e+01 < Energy of MO: 2 occ -5.676768e-01 -1.544740e+01 < Energy of MO: 3 occ -5.623284e-01 -1.530186e+01 < Energy of MO: 4 occ -4.990278e-01 -1.357935e+01 < Energy of MO: 5 occ -4.428093e-01 -1.204955e+01 < Energy of MO: 6 occ -4.364826e-01 -1.187739e+01 < Energy of MO: 7 unocc 1.458298e-01 3.968262e+00 < Energy of MO: 8 unocc 1.466838e-01 3.991500e+00 < Energy of MO: 9 unocc 1.509552e-01 4.107732e+00 < Energy of MO: 10 unocc 1.540735e-01 4.192587e+00 < Energy of MO: 11 unocc 1.736423e-01 4.725086e+00 < Energy of MO: 12 unocc 1.783262e-01 4.852543e+00 < Energy of MO: 13 unocc 1.840225e-01 5.007547e+00 > Energy of MO: 0 occ -3.504684e+00 -9.536808e+01 > Energy of MO: 1 occ -3.061383e+00 -8.330513e+01 > Energy of MO: 2 occ -2.781775e+00 -7.569655e+01 > Energy of MO: 3 occ -2.779942e+00 -7.564667e+01 > Energy of MO: 4 occ -2.685454e+00 -7.307550e+01 > Energy of MO: 5 occ -2.626941e+00 -7.148328e+01 > Energy of MO: 6 occ -2.559360e+00 -6.964430e+01 > Energy of MO: 7 unocc -2.498997e+00 -6.800172e+01 > Energy of MO: 8 unocc -2.479660e+00 -6.747552e+01 > Energy of MO: 9 unocc -2.477664e+00 -6.742121e+01 > Energy of MO: 10 unocc -2.415868e+00 -6.573963e+01 > Energy of MO: 11 unocc -2.076402e+00 -5.650221e+01 > Energy of MO: 12 unocc -2.020089e+00 -5.496986e+01 > Energy of MO: 13 unocc -2.000954e+00 -5.444916e+01 < Electronic energy(SCF): -1.212781e+01 -3.300171e+02 > Electronic energy(SCF): 4.109782e+00 1.118338e+02 < Core repulsion energy: 2.185509e+01 5.947120e+02 > Core repulsion energy: 2.182792e+01 5.939726e+02 < Empirical van der Waals correction: -1.838912e-03 -5.003975e-02 > Empirical van der Waals correction: -1.836178e-03 -4.996533e-02 < Total Dipole moment(SCF): -1.747120e-02 -3.260805e-02 -1.358814e-02 3.941022e-02 -4.440738e-02 -8.288140e-02 -3.453762e-02 1.001708e-01 > Total Dipole moment(SCF): 6.589084e+00 -1.649604e-01 -1.817187e-02 6.591174e+00 1.674779e+01 -4.192876e-01 -4.618830e-02 1.675310e+01 < Electronic Dipole moment(SCF): 1.018112e-02 -2.135901e-02 5.089284e-04 2.366688e-02 2.587783e-02 -5.428920e-02 1.293567e-03 6.015523e-02 > Electronic Dipole moment(SCF): 6.618414e+00 -1.534761e-01 -4.040721e-03 6.620195e+00 1.682233e+01 -3.900975e-01 -1.027049e-02 1.682686e+01 < Core Dipole moment: -2.765232e-02 -1.124904e-02 -1.409707e-02 3.301392e-02 -7.028521e-02 -2.859221e-02 -3.583119e-02 8.391304e-02 > Core Dipole moment: -2.933003e-02 -1.148423e-02 -1.413115e-02 3.452286e-02 -7.454952e-02 -2.919001e-02 -3.591782e-02 8.774838e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.174013e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.159571e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 4.160125e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 3.676922e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 3.744620e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 3.752485e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 3.744067e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 4.257626e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -6.738156e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.527861e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Core kinetic: 1.125280e-05 3.062068e-04 < Core repulsion: 2.185509e+01 5.947120e+02 < VdW correction: -1.838912e-03 -5.003975e-02 > Core kinetic: 1.860249e-02 5.062037e-01 > Core repulsion: 2.182792e+01 5.939726e+02 > VdW correction: -1.836178e-03 -4.996533e-02 < (inc. core rep. and vdW): -1.212781e+01 -3.300171e+02 < Total: -1.212780e+01 -3.300168e+02 < Error: 1.806463e-09 4.915674e-08 > (inc. core rep. and vdW): 4.109782e+00 1.118338e+02 > Total: 4.128384e+00 1.123400e+02 > Error: 1.380483e-02 3.756515e-01 < Atom coordinates: 0 C -4.245968e-06 3.776882e-02 -6.035775e-06 -2.246869e-06 1.998640e-02 -3.193994e-06 < Atom coordinates: 1 C 2.822873e+00 -2.833112e-02 3.779512e-03 1.493800e+00 -1.499218e-02 2.000032e-03 < Atom coordinates: 2 H -6.614902e-01 1.967465e+00 1.887890e-03 -3.500456e-01 1.041138e+00 9.990282e-04 < Atom coordinates: 3 H -6.956092e-01 -9.834874e-01 -1.738371e+00 -3.681005e-01 -5.204391e-01 -9.199065e-01 < Atom coordinates: 4 H -6.992235e-01 -9.840925e-01 1.703665e+00 -3.700131e-01 -5.207593e-01 9.015407e-01 < Atom coordinates: 5 H 3.499629e+00 9.826009e-01 -1.701990e+00 1.851924e+00 5.199700e-01 -9.006546e-01 < Atom coordinates: 6 H 3.458263e+00 9.901541e-01 1.719568e+00 1.830034e+00 5.239670e-01 9.099560e-01 < Atom coordinates: 7 H 3.514946e+00 -1.965518e+00 5.774352e-06 1.860029e+00 -1.040107e+00 3.055656e-06 > Atom coordinates: 0 C -4.069972e-05 3.782592e-02 -1.539527e-06 -2.153737e-05 2.001662e-02 -8.146825e-07 > Atom coordinates: 1 C 2.823121e+00 -2.835853e-02 3.779319e-03 1.493931e+00 -1.500669e-02 1.999930e-03 > Atom coordinates: 2 H -6.645139e-01 1.971250e+00 1.870882e-03 -3.516456e-01 1.043140e+00 9.900282e-04 > Atom coordinates: 3 H -6.988053e-01 -9.856365e-01 -1.741545e+00 -3.697918e-01 -5.215763e-01 -9.215860e-01 > Atom coordinates: 4 H -7.024503e-01 -9.862763e-01 1.706779e+00 -3.717207e-01 -5.219149e-01 9.031884e-01 > Atom coordinates: 5 H 3.501962e+00 9.856804e-01 -1.707125e+00 1.853159e+00 5.215996e-01 -9.033714e-01 > Atom coordinates: 6 H 3.460475e+00 9.932574e-01 1.724737e+00 1.831204e+00 5.256092e-01 9.126913e-01 > Atom coordinates: 7 H 3.517322e+00 -1.971506e+00 -3.388257e-06 1.861287e+00 -1.043276e+00 -1.792988e-06 < Center of Mass: 1.409688e+00 4.008516e-03 9.965591e-04 7.459748e-01 2.121215e-03 5.273564e-04 > Center of Mass: 1.409688e+00 4.008511e-03 9.965585e-04 7.459748e-01 2.121213e-03 5.273560e-04 < Atom momenta: 0 C -3.595881e-04 -2.176188e-03 -5.111438e-04 -2.996220e-02 -1.813280e-01 -4.259039e-02 < Atom momenta: 1 C -1.032311e-05 1.251038e-03 5.110521e-06 -8.601593e-04 1.042411e-01 4.258275e-04 < Atom momenta: 2 H -6.115765e-04 5.063842e-04 -1.304488e-05 -5.095881e-02 4.219379e-02 -1.086947e-03 < Atom momenta: 3 H -7.500522e-06 8.176176e-04 1.255131e-03 -6.249712e-04 6.812691e-02 1.045821e-01 < Atom momenta: 4 H -1.767535e-04 5.459593e-04 -7.966367e-04 -1.472775e-02 4.549134e-02 -6.637871e-02 < Atom momenta: 5 H 3.203855e-04 -4.030803e-04 6.100003e-04 2.669570e-02 -3.358614e-02 5.082747e-02 < Atom momenta: 6 H 4.528173e-04 -4.431446e-04 -5.904543e-04 3.773041e-02 -3.692444e-02 -4.919883e-02 < Atom momenta: 7 H 3.925389e-04 -9.858598e-05 4.103811e-05 3.270779e-02 -8.214548e-03 3.419447e-03 > Atom momenta: 0 C -3.425570e-03 2.664260e-03 -1.289330e-04 -2.854311e-01 2.219959e-01 -1.074317e-02 > Atom momenta: 1 C 2.101647e-02 -1.071780e-03 -1.127233e-05 1.751169e+00 -8.930465e-02 -9.392522e-04 > Atom momenta: 2 H -2.208882e-02 2.736162e-02 -1.337816e-04 -1.840522e+00 2.279871e+00 -1.114717e-02 > Atom momenta: 3 H -2.271175e-02 -1.443821e-02 -2.127222e-02 -1.892427e+00 -1.203045e+00 -1.772479e+00 > Atom momenta: 4 H -2.309878e-02 -1.495520e-02 2.130348e-02 -1.924675e+00 -1.246123e+00 1.775085e+00 > Atom momenta: 5 H 1.688599e-02 2.146555e-02 -3.584877e-02 1.407003e+00 1.788589e+00 -2.987051e+00 > Atom momenta: 6 H 1.615749e-02 2.159414e-02 3.611567e-02 1.346302e+00 1.799303e+00 3.009291e+00 > Atom momenta: 7 H 1.726497e-02 -4.262037e-02 -2.418636e-05 1.438581e+00 -3.551287e+00 -2.015297e-03 < Energy of MO: 0 occ -1.267368e+00 -3.448711e+01 < Energy of MO: 1 occ -8.274816e-01 -2.251710e+01 < Energy of MO: 2 occ -5.676724e-01 -1.544728e+01 < Energy of MO: 3 occ -5.623346e-01 -1.530203e+01 < Energy of MO: 4 occ -4.990329e-01 -1.357949e+01 < Energy of MO: 5 occ -4.428080e-01 -1.204952e+01 < Energy of MO: 6 occ -4.364914e-01 -1.187763e+01 < Energy of MO: 7 unocc 1.458343e-01 3.968384e+00 < Energy of MO: 8 unocc 1.466920e-01 3.991725e+00 < Energy of MO: 9 unocc 1.509553e-01 4.107735e+00 < Energy of MO: 10 unocc 1.540799e-01 4.192762e+00 < Energy of MO: 11 unocc 1.736447e-01 4.725149e+00 < Energy of MO: 12 unocc 1.783349e-01 4.852779e+00 < Energy of MO: 13 unocc 1.840190e-01 5.007453e+00 > Energy of MO: 0 occ -3.500510e+00 -9.525450e+01 > Energy of MO: 1 occ -3.058240e+00 -8.321962e+01 > Energy of MO: 2 occ -2.778906e+00 -7.561849e+01 > Energy of MO: 3 occ -2.777079e+00 -7.556877e+01 > Energy of MO: 4 occ -2.682521e+00 -7.299570e+01 > Energy of MO: 5 occ -2.623961e+00 -7.140219e+01 > Energy of MO: 6 occ -2.556581e+00 -6.956866e+01 > Energy of MO: 7 unocc -2.496439e+00 -6.793209e+01 > Energy of MO: 8 unocc -2.476778e+00 -6.739710e+01 > Energy of MO: 9 unocc -2.474787e+00 -6.734292e+01 > Energy of MO: 10 unocc -2.412768e+00 -6.565529e+01 > Energy of MO: 11 unocc -2.073090e+00 -5.641210e+01 > Energy of MO: 12 unocc -2.016787e+00 -5.488001e+01 > Energy of MO: 13 unocc -1.997566e+00 -5.435696e+01 < Electronic energy(SCF): -1.212782e+01 -3.300173e+02 > Electronic energy(SCF): 4.084532e+00 1.111467e+02 < Core repulsion energy: 2.185525e+01 5.947163e+02 > Core repulsion energy: 2.180703e+01 5.934043e+02 < Empirical van der Waals correction: -1.838814e-03 -5.003708e-02 > Empirical van der Waals correction: -1.834010e-03 -4.990634e-02 < Total Dipole moment(SCF): -1.740200e-02 -3.253703e-02 -1.355303e-02 3.930868e-02 -4.423149e-02 -8.270089e-02 -3.444836e-02 9.991272e-02 > Total Dipole moment(SCF): 6.604358e+00 -1.655407e-01 -1.818559e-02 6.606457e+00 1.678661e+01 -4.207625e-01 -4.622317e-02 1.679194e+01 < Electronic Dipole moment(SCF): 1.022343e-02 -2.135523e-02 5.072636e-04 2.368167e-02 2.598537e-02 -5.427959e-02 1.289336e-03 6.019282e-02 > Electronic Dipole moment(SCF): 6.634968e+00 -1.539406e-01 -4.064584e-03 6.636754e+00 1.686441e+01 -3.912780e-01 -1.033114e-02 1.686895e+01 < Core Dipole moment: -2.762543e-02 -1.118180e-02 -1.406029e-02 3.295283e-02 -7.021686e-02 -2.842129e-02 -3.573770e-02 8.375774e-02 > Core Dipole moment: -3.060946e-02 -1.160009e-02 -1.412101e-02 3.564974e-02 -7.780149e-02 -2.948450e-02 -3.589203e-02 9.061261e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.173942e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.159491e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 4.159801e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 3.676815e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 3.744431e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 3.752273e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 3.743848e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 4.257166e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -6.813181e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.530439e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Core kinetic: 1.997658e-05 5.435948e-04 < Core repulsion: 2.185525e+01 5.947163e+02 < VdW correction: -1.838814e-03 -5.003708e-02 > Core kinetic: 3.298543e-02 8.975864e-01 > Core repulsion: 2.180703e+01 5.934043e+02 > VdW correction: -1.834010e-03 -4.990634e-02 < (inc. core rep. and vdW): -1.212782e+01 -3.300173e+02 < Total: -1.212780e+01 -3.300168e+02 < Error: 3.207925e-09 8.729277e-08 > (inc. core rep. and vdW): 4.084532e+00 1.111467e+02 > Total: 4.117517e+00 1.120442e+02 > Error: 2.467210e-02 6.713674e-01 < Atom coordinates: 0 C -7.546168e-06 3.774885e-02 -1.072683e-05 -3.993260e-06 1.997583e-02 -5.676394e-06 < Atom coordinates: 1 C 2.822873e+00 -2.831964e-02 3.779559e-03 1.493800e+00 -1.498611e-02 2.000057e-03 < Atom coordinates: 2 H -6.615571e-01 1.967521e+00 1.886463e-03 -3.500810e-01 1.041167e+00 9.982730e-04 < Atom coordinates: 3 H -6.956101e-01 -9.833979e-01 -1.738234e+00 -3.681010e-01 -5.203918e-01 -9.198338e-01 < Atom coordinates: 4 H -6.992429e-01 -9.840328e-01 1.703578e+00 -3.700234e-01 -5.207277e-01 9.014945e-01 < Atom coordinates: 5 H 3.499664e+00 9.825568e-01 -1.701924e+00 1.851942e+00 5.199466e-01 -9.006192e-01 < Atom coordinates: 6 H 3.458312e+00 9.901057e-01 1.719503e+00 1.830060e+00 5.239413e-01 9.099218e-01 < Atom coordinates: 7 H 3.514989e+00 -1.965529e+00 1.026471e-05 1.860052e+00 -1.040113e+00 5.431849e-06 > Atom coordinates: 0 C -7.204974e-05 3.785040e-02 -2.716967e-06 -3.812708e-05 2.002957e-02 -1.437757e-06 > Atom coordinates: 1 C 2.823314e+00 -2.836837e-02 3.779216e-03 1.494033e+00 -1.501189e-02 1.999875e-03 > Atom coordinates: 2 H -6.669302e-01 1.974241e+00 1.856252e-03 -3.529243e-01 1.044724e+00 9.822864e-04 > Atom coordinates: 3 H -7.012899e-01 -9.872154e-01 -1.743871e+00 -3.711066e-01 -5.224119e-01 -9.228170e-01 > Atom coordinates: 4 H -7.049773e-01 -9.879118e-01 1.709108e+00 -3.730579e-01 -5.227804e-01 9.044212e-01 > Atom coordinates: 5 H 3.503809e+00 9.880283e-01 -1.711046e+00 1.854136e+00 5.228420e-01 -9.054464e-01 > Atom coordinates: 6 H 3.462242e+00 9.956193e-01 1.728687e+00 1.832139e+00 5.268590e-01 9.147817e-01 > Atom coordinates: 7 H 3.519211e+00 -1.976168e+00 -6.040148e-06 1.862286e+00 -1.045743e+00 -3.196309e-06 < Center of Mass: 1.409688e+00 4.008517e-03 9.965598e-04 7.459748e-01 2.121216e-03 5.273567e-04 > Center of Mass: 1.409688e+00 4.008509e-03 9.965587e-04 7.459748e-01 2.121212e-03 5.273561e-04 < Atom momenta: 0 C -4.791636e-04 -2.899367e-03 -6.810911e-04 -3.992568e-02 -2.415859e-01 -5.675103e-02 < Atom momenta: 1 C -1.385193e-05 1.666985e-03 6.837569e-06 -1.154194e-03 1.388994e-01 5.697314e-04 < Atom momenta: 2 H -8.149999e-04 6.742808e-04 -1.737757e-05 -6.790880e-02 5.618356e-02 -1.447963e-03 < Atom momenta: 3 H -1.039997e-05 1.089384e-03 1.672175e-03 -8.665637e-04 9.077147e-02 1.393318e-01 < Atom momenta: 4 H -2.358967e-04 7.274399e-04 -1.061292e-03 -1.965578e-02 6.061297e-02 -8.843075e-02 < Atom momenta: 5 H 4.272979e-04 -5.370625e-04 8.126816e-04 3.560404e-02 -4.475003e-02 6.771562e-02 < Atom momenta: 6 H 6.038230e-04 -5.904833e-04 -7.866427e-04 5.031276e-02 -4.920124e-02 -6.554597e-02 < Atom momenta: 7 H 5.231912e-04 -1.311770e-04 5.470902e-05 4.359422e-02 -1.093015e-02 4.558557e-03 > Atom momenta: 0 C -4.528382e-03 3.558636e-03 -1.695797e-04 -3.773215e-01 2.965187e-01 -1.413000e-02 > Atom momenta: 1 C 2.800587e-02 -1.431435e-03 -1.500928e-05 2.333552e+00 -1.192725e-01 -1.250628e-03 > Atom momenta: 2 H -2.942675e-02 3.640740e-02 -1.779510e-04 -2.451945e+00 3.033599e+00 -1.482753e-02 > Atom momenta: 3 H -3.026056e-02 -1.921869e-02 -2.831060e-02 -2.521422e+00 -1.601372e+00 -2.358943e+00 > Atom momenta: 4 H -3.077548e-02 -1.990540e-02 2.835000e-02 -2.564327e+00 -1.658592e+00 2.362226e+00 > Atom momenta: 5 H 2.248412e-02 2.858719e-02 -4.774190e-02 1.873460e+00 2.381990e+00 -3.978032e+00 > Atom momenta: 6 H 2.151409e-02 2.875878e-02 4.809749e-02 1.792633e+00 2.396288e+00 4.007660e+00 > Atom momenta: 7 H 2.298710e-02 -5.675648e-02 -3.244371e-05 1.915370e+00 -4.729159e+00 -2.703329e-03 < Energy of MO: 0 occ -1.267380e+00 -3.448745e+01 < Energy of MO: 1 occ -8.275026e-01 -2.251767e+01 < Energy of MO: 2 occ -5.676668e-01 -1.544712e+01 < Energy of MO: 3 occ -5.623424e-01 -1.530224e+01 < Energy of MO: 4 occ -4.990395e-01 -1.357966e+01 < Energy of MO: 5 occ -4.428064e-01 -1.204947e+01 < Energy of MO: 6 occ -4.365027e-01 -1.187794e+01 < Energy of MO: 7 unocc 1.458399e-01 3.968537e+00 < Energy of MO: 8 unocc 1.467027e-01 3.992015e+00 < Energy of MO: 9 unocc 1.509555e-01 4.107740e+00 < Energy of MO: 10 unocc 1.540882e-01 4.192987e+00 < Energy of MO: 11 unocc 1.736476e-01 4.725230e+00 < Energy of MO: 12 unocc 1.783461e-01 4.853082e+00 < Energy of MO: 13 unocc 1.840146e-01 5.007332e+00 > Energy of MO: 0 occ -3.495139e+00 -9.510833e+01 > Energy of MO: 1 occ -3.054189e+00 -8.310938e+01 > Energy of MO: 2 occ -2.775207e+00 -7.551783e+01 > Energy of MO: 3 occ -2.773388e+00 -7.546832e+01 > Energy of MO: 4 occ -2.678740e+00 -7.289282e+01 > Energy of MO: 5 occ -2.620112e+00 -7.129745e+01 > Energy of MO: 6 occ -2.552998e+00 -6.947116e+01 > Energy of MO: 7 unocc -2.493137e+00 -6.784226e+01 > Energy of MO: 8 unocc -2.473065e+00 -6.729605e+01 > Energy of MO: 9 unocc -2.471079e+00 -6.724202e+01 > Energy of MO: 10 unocc -2.408767e+00 -6.554641e+01 > Energy of MO: 11 unocc -2.068821e+00 -5.629593e+01 > Energy of MO: 12 unocc -2.012532e+00 -5.476421e+01 > Energy of MO: 13 unocc -1.993201e+00 -5.423818e+01 < Electronic energy(SCF): -1.212783e+01 -3.300176e+02 > Electronic energy(SCF): 4.052016e+00 1.102619e+02 < Core repulsion energy: 2.185545e+01 5.947217e+02 > Core repulsion energy: 2.178030e+01 5.926768e+02 < Empirical van der Waals correction: -1.838688e-03 -5.003365e-02 > Empirical van der Waals correction: -1.831303e-03 -4.983268e-02 < Total Dipole moment(SCF): -1.731299e-02 -3.244540e-02 -1.350752e-02 3.917775e-02 -4.400524e-02 -8.246799e-02 -3.433269e-02 9.957994e-02 > Total Dipole moment(SCF): 6.624051e+00 -1.662888e-01 -1.819948e-02 6.626163e+00 1.683666e+01 -4.226640e-01 -4.625848e-02 1.684203e+01 < Electronic Dipole moment(SCF): 1.027788e-02 -2.134996e-02 5.055169e-04 2.370045e-02 2.612378e-02 -5.426621e-02 1.284896e-03 6.024055e-02 > Electronic Dipole moment(SCF): 6.656307e+00 -1.545394e-01 -4.091337e-03 6.658102e+00 1.691865e+01 -3.928001e-01 -1.039914e-02 1.692321e+01 < Core Dipole moment: -2.759087e-02 -1.109543e-02 -1.401303e-02 3.287446e-02 -7.012902e-02 -2.820178e-02 -3.561758e-02 8.355855e-02 > Core Dipole moment: -3.225626e-02 -1.174937e-02 -1.410815e-02 3.711541e-02 -8.198726e-02 -2.986392e-02 -3.585934e-02 9.433799e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.173851e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.159399e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 4.159428e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 3.676650e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 3.744179e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 3.752015e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 3.743579e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 4.256647e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -6.910184e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.533741e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Core kinetic: 3.115648e-05 8.478176e-04 < Core repulsion: 2.185545e+01 5.947217e+02 < VdW correction: -1.838688e-03 -5.003365e-02 > Core kinetic: 5.136896e-02 1.397832e+00 > Core repulsion: 2.178030e+01 5.926768e+02 > VdW correction: -1.831303e-03 -4.983268e-02 < (inc. core rep. and vdW): -1.212783e+01 -3.300176e+02 < Total: -1.212780e+01 -3.300168e+02 < Error: 4.976553e-09 1.354200e-07 > (inc. core rep. and vdW): 4.052016e+00 1.102619e+02 > Total: 4.103385e+00 1.116597e+02 > Error: 3.880404e-02 1.055920e+00 < Atom coordinates: 0 C -1.178636e-05 3.772320e-02 -1.675381e-05 -6.237071e-06 1.996226e-02 -8.865734e-06 < Atom coordinates: 1 C 2.822873e+00 -2.830489e-02 3.779620e-03 1.493800e+00 -1.497830e-02 2.000089e-03 < Atom coordinates: 2 H -6.616431e-01 1.967592e+00 1.884630e-03 -3.501265e-01 1.041205e+00 9.973032e-04 < Atom coordinates: 3 H -6.956112e-01 -9.832830e-01 -1.738058e+00 -3.681016e-01 -5.203310e-01 -9.197405e-01 < Atom coordinates: 4 H -6.992678e-01 -9.839561e-01 1.703466e+00 -3.700366e-01 -5.206871e-01 9.014353e-01 < Atom coordinates: 5 H 3.499709e+00 9.825001e-01 -1.701838e+00 1.851966e+00 5.199167e-01 -9.005739e-01 < Atom coordinates: 6 H 3.458376e+00 9.900434e-01 1.719420e+00 1.830094e+00 5.239084e-01 9.098779e-01 < Atom coordinates: 7 H 3.515044e+00 -1.965543e+00 1.603700e-05 1.860081e+00 -1.040120e+00 8.486416e-06 > Atom coordinates: 0 C -1.119609e-04 3.788192e-02 -4.208128e-06 -5.924716e-05 2.004625e-02 -2.226846e-06 > Atom coordinates: 1 C 2.823562e+00 -2.838105e-02 3.779083e-03 1.494165e+00 -1.501861e-02 1.999805e-03 > Atom coordinates: 2 H -6.700340e-01 1.978079e+00 1.837501e-03 -3.545667e-01 1.046754e+00 9.723637e-04 > Atom coordinates: 3 H -7.044818e-01 -9.892416e-01 -1.746856e+00 -3.727957e-01 -5.234841e-01 -9.243963e-01 > Atom coordinates: 4 H -7.082234e-01 -9.900103e-01 1.712097e+00 -3.747757e-01 -5.238909e-01 9.060026e-01 > Atom coordinates: 5 H 3.506180e+00 9.910429e-01 -1.716080e+00 1.855390e+00 5.244373e-01 -9.081106e-01 > Atom coordinates: 6 H 3.464510e+00 9.986521e-01 1.733759e+00 1.833340e+00 5.284639e-01 9.174658e-01 > Atom coordinates: 7 H 3.521634e+00 -1.982153e+00 -9.474245e-06 1.863569e+00 -1.048910e+00 -5.013554e-06 < Center of Mass: 1.409688e+00 4.008519e-03 9.965607e-04 7.459748e-01 2.121217e-03 5.273572e-04 > Center of Mass: 1.409688e+00 4.008507e-03 9.965589e-04 7.459748e-01 2.121210e-03 5.273563e-04 < Atom momenta: 0 C -5.984898e-04 -3.620654e-03 -8.506680e-04 -4.986838e-02 -3.016862e-01 -7.088079e-02 < Atom momenta: 1 C -1.746069e-05 2.082025e-03 8.584891e-06 -1.454889e-03 1.734820e-01 7.153248e-04 < Atom momenta: 2 H -1.018051e-03 8.414103e-04 -2.169637e-05 -8.482774e-02 7.010940e-02 -1.807822e-03 < Atom momenta: 3 H -1.364204e-05 1.360490e-03 2.088078e-03 -1.136705e-03 1.133610e-01 1.739863e-01 < Atom momenta: 4 H -2.952335e-04 9.084893e-04 -1.325184e-03 -2.459994e-02 7.569868e-02 -1.104192e-01 < Atom momenta: 5 H 5.343120e-04 -6.707226e-04 1.014805e-03 4.452084e-02 -5.588708e-02 8.455727e-02 < Atom momenta: 6 H 7.548873e-04 -7.375012e-04 -9.822920e-04 6.289999e-02 -6.145132e-02 -8.184819e-02 < Atom momenta: 7 H 6.536774e-04 -1.635369e-04 6.837275e-05 5.446681e-02 -1.362650e-02 5.697070e-03 > Atom momenta: 0 C -5.597213e-03 4.458278e-03 -2.085177e-04 -4.663804e-01 3.714801e-01 -1.737446e-02 > Atom momenta: 1 C 3.498058e-02 -1.793085e-03 -1.872822e-05 2.914711e+00 -1.494065e-01 -1.560505e-03 > Atom momenta: 2 H -3.674333e-02 4.538968e-02 -2.215673e-04 -3.061590e+00 3.782036e+00 -1.846180e-02 > Atom momenta: 3 H -3.779071e-02 -2.397180e-02 -3.530444e-02 -3.148861e+00 -1.997419e+00 -2.941696e+00 > Atom momenta: 4 H -3.843270e-02 -2.482588e-02 3.535012e-02 -3.202354e+00 -2.068584e+00 2.945502e+00 > Atom momenta: 5 H 2.805627e-02 3.568050e-02 -5.958742e-02 2.337752e+00 2.973031e+00 -4.965044e+00 > Atom momenta: 6 H 2.684580e-02 3.589527e-02 6.003145e-02 2.236891e+00 2.990926e+00 5.002042e+00 > Atom momenta: 7 H 2.868130e-02 -7.083297e-02 -4.089198e-05 2.389832e+00 -5.902064e+00 -3.407271e-03 MPI processes: 2 MKL_NUM_THREADS:4 OMP_NUM_THREADS:2 command: mpirun -np 2 ../src/molds c2h6_pm3_vdw_force.in > temp.dat command: diff c2h6_pm3_vdw_force.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < Energy of MO: 0 occ -1.267346e+00 -3.448652e+01 < Energy of MO: 1 occ -8.274441e-01 -2.251608e+01 < Energy of MO: 2 occ -5.676823e-01 -1.544755e+01 < Energy of MO: 3 occ -5.623206e-01 -1.530165e+01 < Energy of MO: 4 occ -4.990213e-01 -1.357917e+01 < Energy of MO: 5 occ -4.428108e-01 -1.204959e+01 < Energy of MO: 6 occ -4.364713e-01 -1.187708e+01 < Energy of MO: 7 unocc 1.458240e-01 3.968104e+00 < Energy of MO: 8 unocc 1.466731e-01 3.991211e+00 < Energy of MO: 9 unocc 1.509548e-01 4.107723e+00 < Energy of MO: 10 unocc 1.540652e-01 4.192360e+00 < Energy of MO: 11 unocc 1.736394e-01 4.725006e+00 < Energy of MO: 12 unocc 1.783150e-01 4.852237e+00 < Energy of MO: 13 unocc 1.840269e-01 5.007667e+00 > Energy of MO: 0 occ -3.510045e+00 -9.551394e+01 > Energy of MO: 1 occ -3.065410e+00 -8.341473e+01 > Energy of MO: 2 occ -2.785450e+00 -7.579655e+01 > Energy of MO: 3 occ -2.783610e+00 -7.574649e+01 > Energy of MO: 4 occ -2.689211e+00 -7.317775e+01 > Energy of MO: 5 occ -2.630753e+00 -7.158701e+01 > Energy of MO: 6 occ -2.562924e+00 -6.974127e+01 > Energy of MO: 7 unocc -2.502274e+00 -6.809087e+01 > Energy of MO: 8 unocc -2.483355e+00 -6.757607e+01 > Energy of MO: 9 unocc -2.481353e+00 -6.752159e+01 > Energy of MO: 10 unocc -2.419834e+00 -6.584756e+01 > Energy of MO: 11 unocc -2.080647e+00 -5.661773e+01 > Energy of MO: 12 unocc -2.024323e+00 -5.508507e+01 > Energy of MO: 13 unocc -2.005299e+00 -5.456740e+01 < Electronic energy(SCF): -1.212780e+01 -3.300168e+02 > Electronic energy(SCF): 4.142189e+00 1.127156e+02 < Total Dipole moment(SCF): -1.756247e-02 -3.270272e-02 -1.363573e-02 3.954543e-02 -4.463936e-02 -8.312204e-02 -3.465858e-02 1.005145e-01 > Total Dipole moment(SCF): 6.569508e+00 -1.642166e-01 -1.821230e-02 6.571585e+00 1.669803e+01 -4.173971e-01 -4.629105e-02 1.670331e+01 < Electronic Dipole moment(SCF): 1.012444e-02 -2.136713e-02 5.086683e-04 2.364989e-02 2.573377e-02 -5.430985e-02 1.292906e-03 6.011205e-02 > Electronic Dipole moment(SCF): 6.597195e+00 -1.528810e-01 -4.067894e-03 6.598967e+00 1.676840e+01 -3.885849e-01 -1.033956e-02 1.677291e+01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.174044e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.159704e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 4.160154e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 3.677095e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 3.744781e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 3.752872e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 3.744436e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 4.258139e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -6.642274e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.524534e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < (inc. core rep. and vdW): -1.212780e+01 -3.300168e+02 < Total: -1.212780e+01 -3.300168e+02 > (inc. core rep. and vdW): 4.142189e+00 1.127156e+02 > Total: 4.142189e+00 1.127156e+02 < Energy of MO: 0 occ -1.267348e+00 -3.448656e+01 < Energy of MO: 1 occ -8.274464e-01 -2.251614e+01 < Energy of MO: 2 occ -5.676818e-01 -1.544753e+01 < Energy of MO: 3 occ -5.623215e-01 -1.530167e+01 < Energy of MO: 4 occ -4.990220e-01 -1.357919e+01 < Energy of MO: 5 occ -4.428107e-01 -1.204959e+01 < Energy of MO: 6 occ -4.364726e-01 -1.187712e+01 < Energy of MO: 7 unocc 1.458246e-01 3.968122e+00 < Energy of MO: 8 unocc 1.466743e-01 3.991244e+00 < Energy of MO: 9 unocc 1.509549e-01 4.107726e+00 < Energy of MO: 10 unocc 1.540661e-01 4.192387e+00 < Energy of MO: 11 unocc 1.736397e-01 4.725015e+00 < Energy of MO: 12 unocc 1.783163e-01 4.852272e+00 < Energy of MO: 13 unocc 1.840265e-01 5.007655e+00 > Energy of MO: 0 occ -3.509450e+00 -9.549775e+01 > Energy of MO: 1 occ -3.064964e+00 -8.340258e+01 > Energy of MO: 2 occ -2.785043e+00 -7.578547e+01 > Energy of MO: 3 occ -2.783204e+00 -7.573543e+01 > Energy of MO: 4 occ -2.688795e+00 -7.316642e+01 > Energy of MO: 5 occ -2.630331e+00 -7.157552e+01 > Energy of MO: 6 occ -2.562529e+00 -6.973052e+01 > Energy of MO: 7 unocc -2.501911e+00 -6.808100e+01 > Energy of MO: 8 unocc -2.482945e+00 -6.756493e+01 > Energy of MO: 9 unocc -2.480944e+00 -6.751047e+01 > Energy of MO: 10 unocc -2.419395e+00 -6.583561e+01 > Energy of MO: 11 unocc -2.080176e+00 -5.660492e+01 > Energy of MO: 12 unocc -2.023853e+00 -5.507230e+01 > Energy of MO: 13 unocc -2.004817e+00 -5.455429e+01 < Electronic energy(SCF): -1.212780e+01 -3.300168e+02 > Electronic energy(SCF): 4.138591e+00 1.126177e+02 < Core repulsion energy: 2.185491e+01 5.947072e+02 > Core repulsion energy: 2.185189e+01 5.946249e+02 < Empirical van der Waals correction: -1.839024e-03 -5.004280e-02 > Empirical van der Waals correction: -1.838717e-03 -5.003443e-02 < Total Dipole moment(SCF): -1.755173e-02 -3.269112e-02 -1.362973e-02 3.952900e-02 -4.461206e-02 -8.309255e-02 -3.464331e-02 1.004727e-01 > Total Dipole moment(SCF): 6.571679e+00 -1.642990e-01 -1.820392e-02 6.573758e+00 1.670355e+01 -4.176065e-01 -4.626975e-02 1.670883e+01 < Electronic Dipole moment(SCF): 1.013134e-02 -2.136516e-02 5.094149e-04 2.365108e-02 2.575130e-02 -5.430482e-02 1.294804e-03 6.011505e-02 > Electronic Dipole moment(SCF): 6.599548e+00 -1.529469e-01 -4.061001e-03 6.601322e+00 1.677438e+01 -3.887524e-01 -1.032204e-02 1.677889e+01 < Core Dipole moment: -2.768307e-02 -1.132596e-02 -1.413914e-02 3.308391e-02 -7.036336e-02 -2.878773e-02 -3.593812e-02 8.409092e-02 > Core Dipole moment: -2.786938e-02 -1.135208e-02 -1.414292e-02 3.325048e-02 -7.083691e-02 -2.885412e-02 -3.594772e-02 8.451429e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.174061e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.159674e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 4.160252e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 3.677079e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 3.744796e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 3.752787e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 3.744365e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 4.258069e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -6.652894e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.524904e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Core kinetic: 1.252350e-06 3.407845e-05 < Core repulsion: 2.185491e+01 5.947072e+02 < VdW correction: -1.839024e-03 -5.004280e-02 > Core kinetic: 2.073108e-03 5.641260e-02 > Core repulsion: 2.185189e+01 5.946249e+02 > VdW correction: -1.838717e-03 -5.003443e-02 < (inc. core rep. and vdW): -1.212780e+01 -3.300168e+02 < Total: -1.212780e+01 -3.300168e+02 < Error: 1.999307e-10 5.440436e-09 > (inc. core rep. and vdW): 4.138591e+00 1.126177e+02 > Total: 4.140664e+00 1.126741e+02 > Error: 1.524860e-03 4.149388e-02 < Atom coordinates: 0 C -4.719246e-07 3.779167e-02 -6.708922e-07 -2.497317e-07 1.999849e-02 -3.550209e-07 < Atom coordinates: 1 C 2.822873e+00 -2.834425e-02 3.779459e-03 1.493800e+00 -1.499913e-02 2.000004e-03 < Atom coordinates: 2 H -6.614137e-01 1.967402e+00 1.889522e-03 -3.500051e-01 1.041104e+00 9.998920e-04 < Atom coordinates: 3 H -6.956083e-01 -9.835897e-01 -1.738528e+00 -3.681001e-01 -5.204932e-01 -9.199896e-01 < Atom coordinates: 4 H -6.992014e-01 -9.841608e-01 1.703765e+00 -3.700015e-01 -5.207955e-01 9.015934e-01 < Atom coordinates: 5 H 3.499589e+00 9.826513e-01 -1.702067e+00 1.851903e+00 5.199967e-01 -9.006949e-01 < Atom coordinates: 6 H 3.458206e+00 9.902096e-01 1.719642e+00 1.830004e+00 5.239963e-01 9.099951e-01 < Atom coordinates: 7 H 3.514897e+00 -1.965506e+00 6.416567e-07 1.860003e+00 -1.040101e+00 3.395501e-07 > Atom coordinates: 0 C -4.543877e-06 3.779801e-02 -1.726562e-07 -2.404516e-06 2.000184e-02 -9.136574e-08 > Atom coordinates: 1 C 2.822901e+00 -2.834729e-02 3.779438e-03 1.493815e+00 -1.500074e-02 1.999992e-03 > Atom coordinates: 2 H -6.617499e-01 1.967823e+00 1.887632e-03 -3.501829e-01 1.041327e+00 9.988917e-04 > Atom coordinates: 3 H -6.959636e-01 -9.838287e-01 -1.738881e+00 -3.682881e-01 -5.206197e-01 -9.201764e-01 > Atom coordinates: 4 H -6.995601e-01 -9.844037e-01 1.704111e+00 -3.701913e-01 -5.209240e-01 9.017767e-01 > Atom coordinates: 5 H 3.499848e+00 9.829937e-01 -1.702638e+00 1.852040e+00 5.201779e-01 -9.009970e-01 > Atom coordinates: 6 H 3.458452e+00 9.905546e-01 1.720216e+00 1.830134e+00 5.241789e-01 9.102992e-01 > Atom coordinates: 7 H 3.515161e+00 -1.966172e+00 -3.754505e-07 1.860143e+00 -1.040453e+00 -1.986798e-07 < Center of Mass: 1.409688e+00 4.008514e-03 9.965584e-04 7.459748e-01 2.121214e-03 5.273560e-04 > Center of Mass: 1.409688e+00 4.008514e-03 9.965583e-04 7.459748e-01 2.121214e-03 5.273559e-04 < Atom momenta: 0 C -1.199428e-04 -7.260347e-04 -1.705063e-04 -9.994077e-03 -6.049589e-02 -1.420721e-02 < Atom momenta: 1 C -3.419052e-06 4.173206e-04 1.696795e-06 -2.848880e-04 3.477269e-02 1.413832e-04 < Atom momenta: 2 H -2.039834e-04 1.690524e-04 -4.352394e-06 -1.699665e-02 1.408607e-02 -3.626575e-04 < Atom momenta: 3 H -2.386376e-06 2.727614e-04 4.187582e-04 -1.988417e-04 2.272749e-02 3.489248e-02 < Atom momenta: 4 H -5.885375e-05 1.821325e-04 -2.657999e-04 -4.903912e-03 1.517595e-02 -2.214742e-02 < Atom momenta: 5 H 1.067624e-04 -1.344689e-04 2.035201e-04 8.895840e-03 -1.120445e-02 1.695804e-02 < Atom momenta: 6 H 1.509211e-04 -1.478233e-04 -1.969984e-04 1.257531e-02 -1.231718e-02 -1.641463e-02 < Atom momenta: 7 H 1.309019e-04 -3.293987e-05 1.368187e-05 1.090723e-02 -2.744672e-03 1.140024e-03 > Atom momenta: 0 C -1.152923e-03 8.862759e-04 -4.372011e-05 -9.606582e-02 7.384778e-02 -3.642921e-03 > Atom momenta: 1 C 7.009934e-03 -3.565712e-04 -3.760649e-06 5.840936e-01 -2.971083e-02 -3.133511e-04 > Atom momenta: 2 H -7.370105e-03 9.141996e-03 -4.466336e-05 -6.141043e-01 7.617448e-01 -3.721516e-03 > Atom momenta: 3 H -7.576794e-03 -4.822014e-03 -7.105749e-03 -6.313264e-01 -4.017880e-01 -5.920772e-01 > Atom momenta: 4 H -7.706160e-03 -4.995049e-03 7.116851e-03 -6.421057e-01 -4.162059e-01 5.930023e-01 > Atom momenta: 5 H 5.637423e-03 7.164844e-03 -1.196585e-02 4.697309e-01 5.970012e-01 -9.970384e-01 > Atom momenta: 6 H 5.394211e-03 7.207670e-03 1.205490e-02 4.494655e-01 6.005696e-01 1.004459e+00 > Atom momenta: 7 H 5.764414e-03 -1.422715e-02 -8.012979e-06 4.803123e-01 -1.185459e+00 -6.676709e-04 < Energy of MO: 0 occ -1.267352e+00 -3.448667e+01 < Energy of MO: 1 occ -8.274535e-01 -2.251634e+01 < Energy of MO: 2 occ -5.676799e-01 -1.544748e+01 < Energy of MO: 3 occ -5.623241e-01 -1.530174e+01 < Energy of MO: 4 occ -4.990242e-01 -1.357925e+01 < Energy of MO: 5 occ -4.428102e-01 -1.204957e+01 < Energy of MO: 6 occ -4.364763e-01 -1.187722e+01 < Energy of MO: 7 unocc 1.458266e-01 3.968175e+00 < Energy of MO: 8 unocc 1.466779e-01 3.991340e+00 < Energy of MO: 9 unocc 1.509550e-01 4.107728e+00 < Energy of MO: 10 unocc 1.540689e-01 4.192462e+00 < Energy of MO: 11 unocc 1.736407e-01 4.725041e+00 < Energy of MO: 12 unocc 1.783200e-01 4.852374e+00 < Energy of MO: 13 unocc 1.840250e-01 5.007614e+00 > Energy of MO: 0 occ -3.507663e+00 -9.544914e+01 > Energy of MO: 1 occ -3.063622e+00 -8.336607e+01 > Energy of MO: 2 occ -2.783818e+00 -7.575216e+01 > Energy of MO: 3 occ -2.781982e+00 -7.570218e+01 > Energy of MO: 4 occ -2.687543e+00 -7.313236e+01 > Energy of MO: 5 occ -2.629062e+00 -7.154099e+01 > Energy of MO: 6 occ -2.561342e+00 -6.969822e+01 > Energy of MO: 7 unocc -2.500819e+00 -6.805130e+01 > Energy of MO: 8 unocc -2.481714e+00 -6.753142e+01 > Energy of MO: 9 unocc -2.479715e+00 -6.747702e+01 > Energy of MO: 10 unocc -2.418074e+00 -6.579967e+01 > Energy of MO: 11 unocc -2.078762e+00 -5.656644e+01 > Energy of MO: 12 unocc -2.022443e+00 -5.503391e+01 > Energy of MO: 13 unocc -2.003370e+00 -5.451490e+01 < Electronic energy(SCF): -1.212780e+01 -3.300169e+02 > Electronic energy(SCF): 4.127794e+00 1.123239e+02 < Core repulsion energy: 2.185498e+01 5.947090e+02 > Core repulsion energy: 2.184289e+01 5.943799e+02 < Empirical van der Waals correction: -1.838982e-03 -5.004165e-02 > Empirical van der Waals correction: -1.837757e-03 -5.000832e-02 < Total Dipole moment(SCF): -1.752111e-02 -3.265956e-02 -1.361388e-02 3.948384e-02 -4.453422e-02 -8.301234e-02 -3.460304e-02 1.003579e-01 > Total Dipole moment(SCF): 6.578200e+00 -1.645468e-01 -1.818951e-02 6.580282e+00 1.672012e+01 -4.182364e-01 -4.623313e-02 1.672541e+01 < Electronic Dipole moment(SCF): 1.015043e-02 -2.136245e-02 5.094804e-04 2.365682e-02 2.579982e-02 -5.429795e-02 1.294970e-03 6.012966e-02 > Electronic Dipole moment(SCF): 6.606616e+00 -1.531452e-01 -4.051027e-03 6.608392e+00 1.679235e+01 -3.892564e-01 -1.029669e-02 1.679686e+01 < Core Dipole moment: -2.767154e-02 -1.129711e-02 -1.412336e-02 3.305764e-02 -7.033405e-02 -2.871438e-02 -3.589801e-02 8.402417e-02 > Core Dipole moment: -2.841693e-02 -1.140161e-02 -1.413848e-02 3.372559e-02 -7.222864e-02 -2.898000e-02 -3.593645e-02 8.572191e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.174054e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.159625e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 4.160257e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 3.677023e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 3.744747e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 3.752643e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 3.744229e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 4.257883e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -6.684807e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.526014e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Core kinetic: 5.006334e-06 1.362304e-04 < Core repulsion: 2.185498e+01 5.947090e+02 < VdW correction: -1.838982e-03 -5.004165e-02 > Core kinetic: 8.283164e-03 2.253982e-01 > Core repulsion: 2.184289e+01 5.943799e+02 > VdW correction: -1.837757e-03 -5.000832e-02 < (inc. core rep. and vdW): -1.212780e+01 -3.300169e+02 < Total: -1.212780e+01 -3.300168e+02 < Error: 7.976322e-10 2.170485e-08 > (inc. core rep. and vdW): 4.127794e+00 1.123239e+02 > Total: 4.136077e+00 1.125493e+02 > Error: 6.112373e-03 1.663275e-01 < Atom coordinates: 0 C -1.887488e-06 3.778310e-02 -2.683183e-06 -9.988154e-07 1.999395e-02 -1.419879e-06 < Atom coordinates: 1 C 2.822873e+00 -2.833933e-02 3.779479e-03 1.493800e+00 -1.499652e-02 2.000014e-03 < Atom coordinates: 2 H -6.614424e-01 1.967426e+00 1.888910e-03 -3.500202e-01 1.041117e+00 9.995680e-04 < Atom coordinates: 3 H -6.956086e-01 -9.835513e-01 -1.738470e+00 -3.681002e-01 -5.204729e-01 -9.199584e-01 < Atom coordinates: 4 H -6.992097e-01 -9.841352e-01 1.703727e+00 -3.700058e-01 -5.207819e-01 9.015736e-01 < Atom coordinates: 5 H 3.499604e+00 9.826324e-01 -1.702038e+00 1.851911e+00 5.199867e-01 -9.006798e-01 < Atom coordinates: 6 H 3.458227e+00 9.901888e-01 1.719614e+00 1.830015e+00 5.239853e-01 9.099804e-01 < Atom coordinates: 7 H 3.514915e+00 -1.965510e+00 2.566528e-06 1.860013e+00 -1.040103e+00 1.358148e-06 > Atom coordinates: 0 C -1.814305e-05 3.780847e-02 -6.880043e-07 -9.600889e-06 2.000738e-02 -3.640762e-07 > Atom coordinates: 1 C 2.822983e+00 -2.835150e-02 3.779393e-03 1.493858e+00 -1.500297e-02 1.999969e-03 > Atom coordinates: 2 H -6.627867e-01 1.969109e+00 1.881348e-03 -3.507316e-01 1.042007e+00 9.955664e-04 > Atom coordinates: 3 H -6.970295e-01 -9.845070e-01 -1.739881e+00 -3.688521e-01 -5.209787e-01 -9.207054e-01 > Atom coordinates: 4 H -7.006442e-01 -9.851064e-01 1.705112e+00 -3.707650e-01 -5.212958e-01 9.023065e-01 > Atom coordinates: 5 H 3.500641e+00 9.840016e-01 -1.704321e+00 1.852460e+00 5.207112e-01 -9.018878e-01 > Atom coordinates: 6 H 3.459211e+00 9.915686e-01 1.721912e+00 1.830535e+00 5.247155e-01 9.111966e-01 > Atom coordinates: 7 H 3.515972e+00 -1.968173e+00 -1.503123e-06 1.860572e+00 -1.041512e+00 -7.954186e-07 < Center of Mass: 1.409688e+00 4.008515e-03 9.965586e-04 7.459748e-01 2.121215e-03 5.273561e-04 > Center of Mass: 1.409688e+00 4.008513e-03 9.965584e-04 7.459748e-01 2.121214e-03 5.273560e-04 < Atom momenta: 0 C -2.398264e-04 -1.451588e-03 -3.409183e-04 -1.998322e-02 -1.209517e-01 -2.840657e-02 < Atom momenta: 1 C -6.853178e-06 8.344088e-04 3.398646e-06 -5.710321e-04 6.952602e-02 2.831877e-04 < Atom momenta: 2 H -4.078734e-04 3.379110e-04 -8.701882e-06 -3.398551e-02 2.815599e-02 -7.250729e-04 < Atom momenta: 3 H -4.858003e-06 5.453555e-04 8.372302e-04 -4.047867e-04 4.544103e-02 6.976111e-02 < Atom momenta: 4 H -1.177554e-04 3.641547e-04 -5.314091e-04 -9.811817e-03 3.034271e-02 -4.427896e-02 < Atom momenta: 5 H 2.135491e-04 -2.688559e-04 4.069000e-04 1.779370e-02 -2.240206e-02 3.390441e-02 < Atom momenta: 6 H 3.018553e-04 -2.955649e-04 -3.938614e-04 2.515170e-02 -2.462756e-02 -3.281798e-02 < Atom momenta: 7 H 2.617620e-04 -6.582114e-05 2.736181e-05 2.181097e-02 -5.484460e-03 2.279887e-03 > Atom momenta: 0 C -2.297569e-03 1.773911e-03 -8.685953e-05 -1.914420e-01 1.478088e-01 -7.237457e-03 > Atom momenta: 1 C 1.401657e-02 -7.136583e-04 -7.519379e-06 1.167913e+00 -5.946464e-02 -6.265424e-04 > Atom momenta: 2 H -1.473483e-02 1.826788e-02 -8.929015e-05 -1.227761e+00 1.522147e+00 -7.439985e-03 > Atom momenta: 3 H -1.514893e-02 -9.637055e-03 -1.420023e-02 -1.262265e+00 -8.029950e-01 -1.183215e+00 > Atom momenta: 4 H -1.540739e-02 -9.982608e-03 1.422191e-02 -1.283800e+00 -8.317877e-01 1.185022e+00 > Atom momenta: 5 H 1.126827e-02 1.432243e-02 -2.391947e-02 9.389136e-01 1.193397e+00 -1.993058e+00 > Atom momenta: 6 H 1.078213e-02 1.440810e-02 2.409751e-02 8.984068e-01 1.200536e+00 2.007893e+00 > Atom momenta: 7 H 1.152175e-02 -2.843899e-02 -1.606093e-05 9.600347e-01 -2.369642e+00 -1.338256e-03 < Energy of MO: 0 occ -1.267358e+00 -3.448685e+01 < Energy of MO: 1 occ -8.274652e-01 -2.251665e+01 < Energy of MO: 2 occ -5.676768e-01 -1.544740e+01 < Energy of MO: 3 occ -5.623284e-01 -1.530186e+01 < Energy of MO: 4 occ -4.990278e-01 -1.357935e+01 < Energy of MO: 5 occ -4.428093e-01 -1.204955e+01 < Energy of MO: 6 occ -4.364826e-01 -1.187739e+01 < Energy of MO: 7 unocc 1.458298e-01 3.968262e+00 < Energy of MO: 8 unocc 1.466838e-01 3.991500e+00 < Energy of MO: 9 unocc 1.509552e-01 4.107732e+00 < Energy of MO: 10 unocc 1.540735e-01 4.192587e+00 < Energy of MO: 11 unocc 1.736423e-01 4.725086e+00 < Energy of MO: 12 unocc 1.783262e-01 4.852543e+00 < Energy of MO: 13 unocc 1.840225e-01 5.007547e+00 > Energy of MO: 0 occ -3.504684e+00 -9.536808e+01 > Energy of MO: 1 occ -3.061383e+00 -8.330513e+01 > Energy of MO: 2 occ -2.781775e+00 -7.569655e+01 > Energy of MO: 3 occ -2.779942e+00 -7.564667e+01 > Energy of MO: 4 occ -2.685454e+00 -7.307550e+01 > Energy of MO: 5 occ -2.626941e+00 -7.148328e+01 > Energy of MO: 6 occ -2.559360e+00 -6.964430e+01 > Energy of MO: 7 unocc -2.498997e+00 -6.800172e+01 > Energy of MO: 8 unocc -2.479660e+00 -6.747552e+01 > Energy of MO: 9 unocc -2.477664e+00 -6.742121e+01 > Energy of MO: 10 unocc -2.415868e+00 -6.573963e+01 > Energy of MO: 11 unocc -2.076402e+00 -5.650221e+01 > Energy of MO: 12 unocc -2.020089e+00 -5.496986e+01 > Energy of MO: 13 unocc -2.000954e+00 -5.444916e+01 < Electronic energy(SCF): -1.212781e+01 -3.300171e+02 > Electronic energy(SCF): 4.109782e+00 1.118338e+02 < Core repulsion energy: 2.185509e+01 5.947120e+02 > Core repulsion energy: 2.182792e+01 5.939726e+02 < Empirical van der Waals correction: -1.838912e-03 -5.003975e-02 > Empirical van der Waals correction: -1.836178e-03 -4.996533e-02 < Total Dipole moment(SCF): -1.747120e-02 -3.260805e-02 -1.358814e-02 3.941022e-02 -4.440738e-02 -8.288140e-02 -3.453762e-02 1.001708e-01 > Total Dipole moment(SCF): 6.589084e+00 -1.649604e-01 -1.817187e-02 6.591174e+00 1.674779e+01 -4.192876e-01 -4.618830e-02 1.675310e+01 < Electronic Dipole moment(SCF): 1.018112e-02 -2.135901e-02 5.089284e-04 2.366688e-02 2.587783e-02 -5.428920e-02 1.293567e-03 6.015523e-02 > Electronic Dipole moment(SCF): 6.618414e+00 -1.534761e-01 -4.040721e-03 6.620195e+00 1.682233e+01 -3.900975e-01 -1.027049e-02 1.682686e+01 < Core Dipole moment: -2.765232e-02 -1.124904e-02 -1.409707e-02 3.301392e-02 -7.028521e-02 -2.859221e-02 -3.583119e-02 8.391304e-02 > Core Dipole moment: -2.933003e-02 -1.148423e-02 -1.413115e-02 3.452286e-02 -7.454952e-02 -2.919001e-02 -3.591782e-02 8.774838e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.174013e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.159571e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 4.160125e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 3.676922e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 3.744620e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 3.752485e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 3.744067e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 4.257626e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -6.738156e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.527861e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Core kinetic: 1.125280e-05 3.062068e-04 < Core repulsion: 2.185509e+01 5.947120e+02 < VdW correction: -1.838912e-03 -5.003975e-02 > Core kinetic: 1.860249e-02 5.062037e-01 > Core repulsion: 2.182792e+01 5.939726e+02 > VdW correction: -1.836178e-03 -4.996533e-02 < (inc. core rep. and vdW): -1.212781e+01 -3.300171e+02 < Total: -1.212780e+01 -3.300168e+02 < Error: 1.806463e-09 4.915674e-08 > (inc. core rep. and vdW): 4.109782e+00 1.118338e+02 > Total: 4.128384e+00 1.123400e+02 > Error: 1.380483e-02 3.756515e-01 < Atom coordinates: 0 C -4.245968e-06 3.776882e-02 -6.035775e-06 -2.246869e-06 1.998640e-02 -3.193994e-06 < Atom coordinates: 1 C 2.822873e+00 -2.833112e-02 3.779512e-03 1.493800e+00 -1.499218e-02 2.000032e-03 < Atom coordinates: 2 H -6.614902e-01 1.967465e+00 1.887890e-03 -3.500456e-01 1.041138e+00 9.990282e-04 < Atom coordinates: 3 H -6.956092e-01 -9.834874e-01 -1.738371e+00 -3.681005e-01 -5.204391e-01 -9.199065e-01 < Atom coordinates: 4 H -6.992235e-01 -9.840925e-01 1.703665e+00 -3.700131e-01 -5.207593e-01 9.015407e-01 < Atom coordinates: 5 H 3.499629e+00 9.826009e-01 -1.701990e+00 1.851924e+00 5.199700e-01 -9.006546e-01 < Atom coordinates: 6 H 3.458263e+00 9.901541e-01 1.719568e+00 1.830034e+00 5.239670e-01 9.099560e-01 < Atom coordinates: 7 H 3.514946e+00 -1.965518e+00 5.774352e-06 1.860029e+00 -1.040107e+00 3.055656e-06 > Atom coordinates: 0 C -4.069972e-05 3.782592e-02 -1.539527e-06 -2.153737e-05 2.001662e-02 -8.146825e-07 > Atom coordinates: 1 C 2.823121e+00 -2.835853e-02 3.779319e-03 1.493931e+00 -1.500669e-02 1.999930e-03 > Atom coordinates: 2 H -6.645139e-01 1.971250e+00 1.870882e-03 -3.516456e-01 1.043140e+00 9.900282e-04 > Atom coordinates: 3 H -6.988053e-01 -9.856365e-01 -1.741545e+00 -3.697918e-01 -5.215763e-01 -9.215860e-01 > Atom coordinates: 4 H -7.024503e-01 -9.862763e-01 1.706779e+00 -3.717207e-01 -5.219149e-01 9.031884e-01 > Atom coordinates: 5 H 3.501962e+00 9.856804e-01 -1.707125e+00 1.853159e+00 5.215996e-01 -9.033714e-01 > Atom coordinates: 6 H 3.460475e+00 9.932574e-01 1.724737e+00 1.831204e+00 5.256092e-01 9.126913e-01 > Atom coordinates: 7 H 3.517322e+00 -1.971506e+00 -3.388257e-06 1.861287e+00 -1.043276e+00 -1.792988e-06 < Center of Mass: 1.409688e+00 4.008516e-03 9.965591e-04 7.459748e-01 2.121215e-03 5.273564e-04 > Center of Mass: 1.409688e+00 4.008511e-03 9.965585e-04 7.459748e-01 2.121213e-03 5.273560e-04 < Atom momenta: 0 C -3.595881e-04 -2.176188e-03 -5.111438e-04 -2.996220e-02 -1.813280e-01 -4.259039e-02 < Atom momenta: 1 C -1.032311e-05 1.251038e-03 5.110521e-06 -8.601593e-04 1.042411e-01 4.258275e-04 < Atom momenta: 2 H -6.115765e-04 5.063842e-04 -1.304488e-05 -5.095881e-02 4.219379e-02 -1.086947e-03 < Atom momenta: 3 H -7.500522e-06 8.176176e-04 1.255131e-03 -6.249712e-04 6.812691e-02 1.045821e-01 < Atom momenta: 4 H -1.767535e-04 5.459593e-04 -7.966367e-04 -1.472775e-02 4.549134e-02 -6.637871e-02 < Atom momenta: 5 H 3.203855e-04 -4.030803e-04 6.100003e-04 2.669570e-02 -3.358614e-02 5.082747e-02 < Atom momenta: 6 H 4.528173e-04 -4.431446e-04 -5.904543e-04 3.773041e-02 -3.692444e-02 -4.919883e-02 < Atom momenta: 7 H 3.925389e-04 -9.858598e-05 4.103811e-05 3.270779e-02 -8.214548e-03 3.419447e-03 > Atom momenta: 0 C -3.425570e-03 2.664260e-03 -1.289330e-04 -2.854311e-01 2.219959e-01 -1.074317e-02 > Atom momenta: 1 C 2.101647e-02 -1.071780e-03 -1.127233e-05 1.751169e+00 -8.930465e-02 -9.392522e-04 > Atom momenta: 2 H -2.208882e-02 2.736162e-02 -1.337816e-04 -1.840522e+00 2.279871e+00 -1.114717e-02 > Atom momenta: 3 H -2.271175e-02 -1.443821e-02 -2.127222e-02 -1.892427e+00 -1.203045e+00 -1.772479e+00 > Atom momenta: 4 H -2.309878e-02 -1.495520e-02 2.130348e-02 -1.924675e+00 -1.246123e+00 1.775085e+00 > Atom momenta: 5 H 1.688599e-02 2.146555e-02 -3.584877e-02 1.407003e+00 1.788589e+00 -2.987051e+00 > Atom momenta: 6 H 1.615749e-02 2.159414e-02 3.611567e-02 1.346302e+00 1.799303e+00 3.009291e+00 > Atom momenta: 7 H 1.726497e-02 -4.262037e-02 -2.418636e-05 1.438581e+00 -3.551287e+00 -2.015297e-03 < Energy of MO: 0 occ -1.267368e+00 -3.448711e+01 < Energy of MO: 1 occ -8.274816e-01 -2.251710e+01 < Energy of MO: 2 occ -5.676724e-01 -1.544728e+01 < Energy of MO: 3 occ -5.623346e-01 -1.530203e+01 < Energy of MO: 4 occ -4.990329e-01 -1.357949e+01 < Energy of MO: 5 occ -4.428080e-01 -1.204952e+01 < Energy of MO: 6 occ -4.364914e-01 -1.187763e+01 < Energy of MO: 7 unocc 1.458343e-01 3.968384e+00 < Energy of MO: 8 unocc 1.466920e-01 3.991725e+00 < Energy of MO: 9 unocc 1.509553e-01 4.107735e+00 < Energy of MO: 10 unocc 1.540799e-01 4.192762e+00 < Energy of MO: 11 unocc 1.736447e-01 4.725149e+00 < Energy of MO: 12 unocc 1.783349e-01 4.852779e+00 < Energy of MO: 13 unocc 1.840190e-01 5.007453e+00 > Energy of MO: 0 occ -3.500510e+00 -9.525450e+01 > Energy of MO: 1 occ -3.058240e+00 -8.321962e+01 > Energy of MO: 2 occ -2.778906e+00 -7.561849e+01 > Energy of MO: 3 occ -2.777079e+00 -7.556877e+01 > Energy of MO: 4 occ -2.682521e+00 -7.299570e+01 > Energy of MO: 5 occ -2.623961e+00 -7.140219e+01 > Energy of MO: 6 occ -2.556581e+00 -6.956866e+01 > Energy of MO: 7 unocc -2.496439e+00 -6.793209e+01 > Energy of MO: 8 unocc -2.476778e+00 -6.739710e+01 > Energy of MO: 9 unocc -2.474787e+00 -6.734292e+01 > Energy of MO: 10 unocc -2.412768e+00 -6.565529e+01 > Energy of MO: 11 unocc -2.073090e+00 -5.641210e+01 > Energy of MO: 12 unocc -2.016787e+00 -5.488001e+01 > Energy of MO: 13 unocc -1.997566e+00 -5.435696e+01 < Electronic energy(SCF): -1.212782e+01 -3.300173e+02 > Electronic energy(SCF): 4.084532e+00 1.111467e+02 < Core repulsion energy: 2.185525e+01 5.947163e+02 > Core repulsion energy: 2.180703e+01 5.934043e+02 < Empirical van der Waals correction: -1.838814e-03 -5.003708e-02 > Empirical van der Waals correction: -1.834010e-03 -4.990634e-02 < Total Dipole moment(SCF): -1.740200e-02 -3.253703e-02 -1.355303e-02 3.930868e-02 -4.423149e-02 -8.270089e-02 -3.444836e-02 9.991272e-02 > Total Dipole moment(SCF): 6.604358e+00 -1.655407e-01 -1.818559e-02 6.606457e+00 1.678661e+01 -4.207625e-01 -4.622317e-02 1.679194e+01 < Electronic Dipole moment(SCF): 1.022343e-02 -2.135523e-02 5.072636e-04 2.368167e-02 2.598537e-02 -5.427959e-02 1.289336e-03 6.019282e-02 > Electronic Dipole moment(SCF): 6.634968e+00 -1.539406e-01 -4.064584e-03 6.636754e+00 1.686441e+01 -3.912780e-01 -1.033114e-02 1.686895e+01 < Core Dipole moment: -2.762543e-02 -1.118180e-02 -1.406029e-02 3.295283e-02 -7.021686e-02 -2.842129e-02 -3.573770e-02 8.375774e-02 > Core Dipole moment: -3.060946e-02 -1.160009e-02 -1.412101e-02 3.564974e-02 -7.780149e-02 -2.948450e-02 -3.589203e-02 9.061261e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.173942e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.159491e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 4.159801e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 3.676815e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 3.744431e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 3.752273e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 3.743848e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 4.257166e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -6.813181e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.530439e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Core kinetic: 1.997658e-05 5.435948e-04 < Core repulsion: 2.185525e+01 5.947163e+02 < VdW correction: -1.838814e-03 -5.003708e-02 > Core kinetic: 3.298543e-02 8.975864e-01 > Core repulsion: 2.180703e+01 5.934043e+02 > VdW correction: -1.834010e-03 -4.990634e-02 < (inc. core rep. and vdW): -1.212782e+01 -3.300173e+02 < Total: -1.212780e+01 -3.300168e+02 < Error: 3.207925e-09 8.729277e-08 > (inc. core rep. and vdW): 4.084532e+00 1.111467e+02 > Total: 4.117517e+00 1.120442e+02 > Error: 2.467210e-02 6.713674e-01 < Atom coordinates: 0 C -7.546168e-06 3.774885e-02 -1.072683e-05 -3.993260e-06 1.997583e-02 -5.676394e-06 < Atom coordinates: 1 C 2.822873e+00 -2.831964e-02 3.779559e-03 1.493800e+00 -1.498611e-02 2.000057e-03 < Atom coordinates: 2 H -6.615571e-01 1.967521e+00 1.886463e-03 -3.500810e-01 1.041167e+00 9.982730e-04 < Atom coordinates: 3 H -6.956101e-01 -9.833979e-01 -1.738234e+00 -3.681010e-01 -5.203918e-01 -9.198338e-01 < Atom coordinates: 4 H -6.992429e-01 -9.840328e-01 1.703578e+00 -3.700234e-01 -5.207277e-01 9.014945e-01 < Atom coordinates: 5 H 3.499664e+00 9.825568e-01 -1.701924e+00 1.851942e+00 5.199466e-01 -9.006192e-01 < Atom coordinates: 6 H 3.458312e+00 9.901057e-01 1.719503e+00 1.830060e+00 5.239413e-01 9.099218e-01 < Atom coordinates: 7 H 3.514989e+00 -1.965529e+00 1.026471e-05 1.860052e+00 -1.040113e+00 5.431849e-06 > Atom coordinates: 0 C -7.204974e-05 3.785040e-02 -2.716967e-06 -3.812708e-05 2.002957e-02 -1.437757e-06 > Atom coordinates: 1 C 2.823314e+00 -2.836837e-02 3.779216e-03 1.494033e+00 -1.501189e-02 1.999875e-03 > Atom coordinates: 2 H -6.669302e-01 1.974241e+00 1.856252e-03 -3.529243e-01 1.044724e+00 9.822864e-04 > Atom coordinates: 3 H -7.012899e-01 -9.872154e-01 -1.743871e+00 -3.711066e-01 -5.224119e-01 -9.228170e-01 > Atom coordinates: 4 H -7.049773e-01 -9.879118e-01 1.709108e+00 -3.730579e-01 -5.227804e-01 9.044212e-01 > Atom coordinates: 5 H 3.503809e+00 9.880283e-01 -1.711046e+00 1.854136e+00 5.228420e-01 -9.054464e-01 > Atom coordinates: 6 H 3.462242e+00 9.956193e-01 1.728687e+00 1.832139e+00 5.268590e-01 9.147817e-01 > Atom coordinates: 7 H 3.519211e+00 -1.976168e+00 -6.040148e-06 1.862286e+00 -1.045743e+00 -3.196309e-06 < Center of Mass: 1.409688e+00 4.008517e-03 9.965598e-04 7.459748e-01 2.121216e-03 5.273567e-04 > Center of Mass: 1.409688e+00 4.008509e-03 9.965587e-04 7.459748e-01 2.121212e-03 5.273561e-04 < Atom momenta: 0 C -4.791636e-04 -2.899367e-03 -6.810911e-04 -3.992568e-02 -2.415859e-01 -5.675103e-02 < Atom momenta: 1 C -1.385193e-05 1.666985e-03 6.837569e-06 -1.154194e-03 1.388994e-01 5.697314e-04 < Atom momenta: 2 H -8.149999e-04 6.742808e-04 -1.737757e-05 -6.790880e-02 5.618356e-02 -1.447963e-03 < Atom momenta: 3 H -1.039997e-05 1.089384e-03 1.672175e-03 -8.665637e-04 9.077147e-02 1.393318e-01 < Atom momenta: 4 H -2.358967e-04 7.274399e-04 -1.061292e-03 -1.965578e-02 6.061297e-02 -8.843075e-02 < Atom momenta: 5 H 4.272979e-04 -5.370625e-04 8.126816e-04 3.560404e-02 -4.475003e-02 6.771562e-02 < Atom momenta: 6 H 6.038230e-04 -5.904833e-04 -7.866427e-04 5.031276e-02 -4.920124e-02 -6.554597e-02 < Atom momenta: 7 H 5.231912e-04 -1.311770e-04 5.470902e-05 4.359422e-02 -1.093015e-02 4.558557e-03 > Atom momenta: 0 C -4.528382e-03 3.558636e-03 -1.695797e-04 -3.773215e-01 2.965187e-01 -1.413000e-02 > Atom momenta: 1 C 2.800587e-02 -1.431435e-03 -1.500928e-05 2.333552e+00 -1.192725e-01 -1.250628e-03 > Atom momenta: 2 H -2.942675e-02 3.640740e-02 -1.779510e-04 -2.451945e+00 3.033599e+00 -1.482753e-02 > Atom momenta: 3 H -3.026056e-02 -1.921869e-02 -2.831060e-02 -2.521422e+00 -1.601372e+00 -2.358943e+00 > Atom momenta: 4 H -3.077548e-02 -1.990540e-02 2.835000e-02 -2.564327e+00 -1.658592e+00 2.362226e+00 > Atom momenta: 5 H 2.248412e-02 2.858719e-02 -4.774190e-02 1.873460e+00 2.381990e+00 -3.978032e+00 > Atom momenta: 6 H 2.151409e-02 2.875878e-02 4.809749e-02 1.792633e+00 2.396288e+00 4.007660e+00 > Atom momenta: 7 H 2.298710e-02 -5.675648e-02 -3.244371e-05 1.915370e+00 -4.729159e+00 -2.703329e-03 < Energy of MO: 0 occ -1.267380e+00 -3.448745e+01 < Energy of MO: 1 occ -8.275026e-01 -2.251767e+01 < Energy of MO: 2 occ -5.676668e-01 -1.544712e+01 < Energy of MO: 3 occ -5.623424e-01 -1.530224e+01 < Energy of MO: 4 occ -4.990395e-01 -1.357966e+01 < Energy of MO: 5 occ -4.428064e-01 -1.204947e+01 < Energy of MO: 6 occ -4.365027e-01 -1.187794e+01 < Energy of MO: 7 unocc 1.458399e-01 3.968537e+00 < Energy of MO: 8 unocc 1.467027e-01 3.992015e+00 < Energy of MO: 9 unocc 1.509555e-01 4.107740e+00 < Energy of MO: 10 unocc 1.540882e-01 4.192987e+00 < Energy of MO: 11 unocc 1.736476e-01 4.725230e+00 < Energy of MO: 12 unocc 1.783461e-01 4.853082e+00 < Energy of MO: 13 unocc 1.840146e-01 5.007332e+00 > Energy of MO: 0 occ -3.495139e+00 -9.510833e+01 > Energy of MO: 1 occ -3.054189e+00 -8.310938e+01 > Energy of MO: 2 occ -2.775207e+00 -7.551783e+01 > Energy of MO: 3 occ -2.773388e+00 -7.546832e+01 > Energy of MO: 4 occ -2.678740e+00 -7.289282e+01 > Energy of MO: 5 occ -2.620112e+00 -7.129745e+01 > Energy of MO: 6 occ -2.552998e+00 -6.947116e+01 > Energy of MO: 7 unocc -2.493137e+00 -6.784226e+01 > Energy of MO: 8 unocc -2.473065e+00 -6.729605e+01 > Energy of MO: 9 unocc -2.471079e+00 -6.724202e+01 > Energy of MO: 10 unocc -2.408767e+00 -6.554641e+01 > Energy of MO: 11 unocc -2.068821e+00 -5.629593e+01 > Energy of MO: 12 unocc -2.012532e+00 -5.476421e+01 > Energy of MO: 13 unocc -1.993201e+00 -5.423818e+01 < Electronic energy(SCF): -1.212783e+01 -3.300176e+02 > Electronic energy(SCF): 4.052016e+00 1.102619e+02 < Core repulsion energy: 2.185545e+01 5.947217e+02 > Core repulsion energy: 2.178030e+01 5.926768e+02 < Empirical van der Waals correction: -1.838688e-03 -5.003365e-02 > Empirical van der Waals correction: -1.831303e-03 -4.983268e-02 < Total Dipole moment(SCF): -1.731299e-02 -3.244540e-02 -1.350752e-02 3.917775e-02 -4.400524e-02 -8.246799e-02 -3.433269e-02 9.957994e-02 > Total Dipole moment(SCF): 6.624051e+00 -1.662888e-01 -1.819948e-02 6.626163e+00 1.683666e+01 -4.226640e-01 -4.625848e-02 1.684203e+01 < Electronic Dipole moment(SCF): 1.027788e-02 -2.134996e-02 5.055169e-04 2.370045e-02 2.612378e-02 -5.426621e-02 1.284896e-03 6.024055e-02 > Electronic Dipole moment(SCF): 6.656307e+00 -1.545394e-01 -4.091337e-03 6.658102e+00 1.691865e+01 -3.928001e-01 -1.039914e-02 1.692321e+01 < Core Dipole moment: -2.759087e-02 -1.109543e-02 -1.401303e-02 3.287446e-02 -7.012902e-02 -2.820178e-02 -3.561758e-02 8.355855e-02 > Core Dipole moment: -3.225626e-02 -1.174937e-02 -1.410815e-02 3.711541e-02 -8.198726e-02 -2.986392e-02 -3.585934e-02 9.433799e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.173851e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.159399e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 4.159428e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 3.676650e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 3.744179e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 3.752015e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 3.743579e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 4.256647e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -6.910184e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.533741e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Core kinetic: 3.115648e-05 8.478176e-04 < Core repulsion: 2.185545e+01 5.947217e+02 < VdW correction: -1.838688e-03 -5.003365e-02 > Core kinetic: 5.136896e-02 1.397832e+00 > Core repulsion: 2.178030e+01 5.926768e+02 > VdW correction: -1.831303e-03 -4.983268e-02 < (inc. core rep. and vdW): -1.212783e+01 -3.300176e+02 < Total: -1.212780e+01 -3.300168e+02 < Error: 4.976553e-09 1.354200e-07 > (inc. core rep. and vdW): 4.052016e+00 1.102619e+02 > Total: 4.103385e+00 1.116597e+02 > Error: 3.880404e-02 1.055920e+00 < Atom coordinates: 0 C -1.178636e-05 3.772320e-02 -1.675381e-05 -6.237071e-06 1.996226e-02 -8.865734e-06 < Atom coordinates: 1 C 2.822873e+00 -2.830489e-02 3.779620e-03 1.493800e+00 -1.497830e-02 2.000089e-03 < Atom coordinates: 2 H -6.616431e-01 1.967592e+00 1.884630e-03 -3.501265e-01 1.041205e+00 9.973032e-04 < Atom coordinates: 3 H -6.956112e-01 -9.832830e-01 -1.738058e+00 -3.681016e-01 -5.203310e-01 -9.197405e-01 < Atom coordinates: 4 H -6.992678e-01 -9.839561e-01 1.703466e+00 -3.700366e-01 -5.206871e-01 9.014353e-01 < Atom coordinates: 5 H 3.499709e+00 9.825001e-01 -1.701838e+00 1.851966e+00 5.199167e-01 -9.005739e-01 < Atom coordinates: 6 H 3.458376e+00 9.900434e-01 1.719420e+00 1.830094e+00 5.239084e-01 9.098779e-01 < Atom coordinates: 7 H 3.515044e+00 -1.965543e+00 1.603700e-05 1.860081e+00 -1.040120e+00 8.486416e-06 > Atom coordinates: 0 C -1.119609e-04 3.788192e-02 -4.208128e-06 -5.924716e-05 2.004625e-02 -2.226846e-06 > Atom coordinates: 1 C 2.823562e+00 -2.838105e-02 3.779083e-03 1.494165e+00 -1.501861e-02 1.999805e-03 > Atom coordinates: 2 H -6.700340e-01 1.978079e+00 1.837501e-03 -3.545667e-01 1.046754e+00 9.723637e-04 > Atom coordinates: 3 H -7.044818e-01 -9.892416e-01 -1.746856e+00 -3.727957e-01 -5.234841e-01 -9.243963e-01 > Atom coordinates: 4 H -7.082234e-01 -9.900103e-01 1.712097e+00 -3.747757e-01 -5.238909e-01 9.060026e-01 > Atom coordinates: 5 H 3.506180e+00 9.910429e-01 -1.716080e+00 1.855390e+00 5.244373e-01 -9.081106e-01 > Atom coordinates: 6 H 3.464510e+00 9.986521e-01 1.733759e+00 1.833340e+00 5.284639e-01 9.174658e-01 > Atom coordinates: 7 H 3.521634e+00 -1.982153e+00 -9.474245e-06 1.863569e+00 -1.048910e+00 -5.013554e-06 < Center of Mass: 1.409688e+00 4.008519e-03 9.965607e-04 7.459748e-01 2.121217e-03 5.273572e-04 > Center of Mass: 1.409688e+00 4.008507e-03 9.965589e-04 7.459748e-01 2.121210e-03 5.273563e-04 < Atom momenta: 0 C -5.984898e-04 -3.620654e-03 -8.506680e-04 -4.986838e-02 -3.016862e-01 -7.088079e-02 < Atom momenta: 1 C -1.746069e-05 2.082025e-03 8.584891e-06 -1.454889e-03 1.734820e-01 7.153248e-04 < Atom momenta: 2 H -1.018051e-03 8.414103e-04 -2.169637e-05 -8.482774e-02 7.010940e-02 -1.807822e-03 < Atom momenta: 3 H -1.364204e-05 1.360490e-03 2.088078e-03 -1.136705e-03 1.133610e-01 1.739863e-01 < Atom momenta: 4 H -2.952335e-04 9.084893e-04 -1.325184e-03 -2.459994e-02 7.569868e-02 -1.104192e-01 < Atom momenta: 5 H 5.343120e-04 -6.707226e-04 1.014805e-03 4.452084e-02 -5.588708e-02 8.455727e-02 < Atom momenta: 6 H 7.548873e-04 -7.375012e-04 -9.822920e-04 6.289999e-02 -6.145132e-02 -8.184819e-02 < Atom momenta: 7 H 6.536774e-04 -1.635369e-04 6.837275e-05 5.446681e-02 -1.362650e-02 5.697070e-03 > Atom momenta: 0 C -5.597213e-03 4.458278e-03 -2.085177e-04 -4.663804e-01 3.714801e-01 -1.737446e-02 > Atom momenta: 1 C 3.498058e-02 -1.793085e-03 -1.872822e-05 2.914711e+00 -1.494065e-01 -1.560505e-03 > Atom momenta: 2 H -3.674333e-02 4.538968e-02 -2.215673e-04 -3.061590e+00 3.782036e+00 -1.846180e-02 > Atom momenta: 3 H -3.779071e-02 -2.397180e-02 -3.530444e-02 -3.148861e+00 -1.997419e+00 -2.941696e+00 > Atom momenta: 4 H -3.843270e-02 -2.482588e-02 3.535012e-02 -3.202354e+00 -2.068584e+00 2.945502e+00 > Atom momenta: 5 H 2.805627e-02 3.568050e-02 -5.958742e-02 2.337752e+00 2.973031e+00 -4.965044e+00 > Atom momenta: 6 H 2.684580e-02 3.589527e-02 6.003145e-02 2.236891e+00 2.990926e+00 5.002042e+00 > Atom momenta: 7 H 2.868130e-02 -7.083297e-02 -4.089198e-05 2.389832e+00 -5.902064e+00 -3.407271e-03 --------------------------------------------------- ------ Test of vdw correction in PM3/HF-MC ------ --------------------------------------------------- >>> C2H6 <<< MPI processes: 1 MKL_NUM_THREADS:1 OMP_NUM_THREADS:1 command: ../src/molds < c2h6_pm3_vdw_MC.in > temp.dat command: diff c2h6_pm3_vdw_MC.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < Energy of MO: 0 occ -1.267346e+00 -3.448652e+01 < Energy of MO: 1 occ -8.274441e-01 -2.251608e+01 < Energy of MO: 2 occ -5.676823e-01 -1.544755e+01 < Energy of MO: 3 occ -5.623206e-01 -1.530165e+01 < Energy of MO: 4 occ -4.990213e-01 -1.357917e+01 < Energy of MO: 5 occ -4.428108e-01 -1.204959e+01 < Energy of MO: 6 occ -4.364713e-01 -1.187708e+01 < Energy of MO: 7 unocc 1.458240e-01 3.968104e+00 < Energy of MO: 8 unocc 1.466731e-01 3.991211e+00 < Energy of MO: 9 unocc 1.509548e-01 4.107723e+00 < Energy of MO: 10 unocc 1.540652e-01 4.192360e+00 < Energy of MO: 11 unocc 1.736394e-01 4.725006e+00 < Energy of MO: 12 unocc 1.783150e-01 4.852237e+00 < Energy of MO: 13 unocc 1.840269e-01 5.007667e+00 > Energy of MO: 0 occ -3.510045e+00 -9.551394e+01 > Energy of MO: 1 occ -3.065410e+00 -8.341473e+01 > Energy of MO: 2 occ -2.785450e+00 -7.579655e+01 > Energy of MO: 3 occ -2.783610e+00 -7.574649e+01 > Energy of MO: 4 occ -2.689211e+00 -7.317775e+01 > Energy of MO: 5 occ -2.630753e+00 -7.158701e+01 > Energy of MO: 6 occ -2.562924e+00 -6.974127e+01 > Energy of MO: 7 unocc -2.502274e+00 -6.809087e+01 > Energy of MO: 8 unocc -2.483355e+00 -6.757607e+01 > Energy of MO: 9 unocc -2.481353e+00 -6.752159e+01 > Energy of MO: 10 unocc -2.419834e+00 -6.584756e+01 > Energy of MO: 11 unocc -2.080647e+00 -5.661773e+01 > Energy of MO: 12 unocc -2.024323e+00 -5.508507e+01 > Energy of MO: 13 unocc -2.005299e+00 -5.456740e+01 < Electronic energy(SCF): -1.212780e+01 -3.300168e+02 > Electronic energy(SCF): 4.142189e+00 1.127156e+02 < Total Dipole moment(SCF): -1.756247e-02 -3.270272e-02 -1.363573e-02 3.954543e-02 -4.463936e-02 -8.312204e-02 -3.465858e-02 1.005145e-01 > Total Dipole moment(SCF): 6.569508e+00 -1.642166e-01 -1.821230e-02 6.571585e+00 1.669803e+01 -4.173971e-01 -4.629105e-02 1.670331e+01 < Electronic Dipole moment(SCF): 1.012444e-02 -2.136713e-02 5.086683e-04 2.364989e-02 2.573377e-02 -5.430985e-02 1.292906e-03 6.011205e-02 > Electronic Dipole moment(SCF): 6.597195e+00 -1.528810e-01 -4.067894e-03 6.598967e+00 1.676840e+01 -3.885849e-01 -1.033956e-02 1.677291e+01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.174044e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.159704e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 4.160154e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 3.677095e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 3.744781e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 3.752872e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 3.744436e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 4.258139e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -6.642274e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.524534e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < (inc. core rep. and vdW): -1.212780e+01 -3.300168e+02 > (inc. core rep. and vdW): 4.142189e+00 1.127156e+02 < Energy of MO: 0 occ -1.270923e+00 -3.458385e+01 < Energy of MO: 1 occ -8.305417e-01 -2.260037e+01 < Energy of MO: 2 occ -5.669559e-01 -1.542778e+01 < Energy of MO: 3 occ -5.648142e-01 -1.536950e+01 < Energy of MO: 4 occ -4.996473e-01 -1.359620e+01 < Energy of MO: 5 occ -4.425299e-01 -1.204195e+01 < Energy of MO: 6 occ -4.384160e-01 -1.193000e+01 < Energy of MO: 7 unocc 1.457715e-01 3.966677e+00 < Energy of MO: 8 unocc 1.483982e-01 4.038153e+00 < Energy of MO: 9 unocc 1.508288e-01 4.104294e+00 < Energy of MO: 10 unocc 1.560210e-01 4.245581e+00 < Energy of MO: 11 unocc 1.738398e-01 4.730459e+00 < Energy of MO: 12 unocc 1.808359e-01 4.920834e+00 < Energy of MO: 13 unocc 1.839963e-01 5.006834e+00 > Energy of MO: 0 occ -3.536667e+00 -9.623838e+01 > Energy of MO: 1 occ -3.087485e+00 -8.401543e+01 > Energy of MO: 2 occ -2.807666e+00 -7.640108e+01 > Energy of MO: 3 occ -2.801162e+00 -7.622410e+01 > Energy of MO: 4 occ -2.710865e+00 -7.376698e+01 > Energy of MO: 5 occ -2.652649e+00 -7.218283e+01 > Energy of MO: 6 occ -2.580907e+00 -7.023061e+01 > Energy of MO: 7 unocc -2.518803e+00 -6.854067e+01 > Energy of MO: 8 unocc -2.504984e+00 -6.816463e+01 > Energy of MO: 9 unocc -2.498964e+00 -6.800083e+01 > Energy of MO: 10 unocc -2.441798e+00 -6.644523e+01 > Energy of MO: 11 unocc -2.103187e+00 -5.723110e+01 > Energy of MO: 12 unocc -2.047859e+00 -5.572552e+01 > Energy of MO: 13 unocc -2.027243e+00 -5.516454e+01 < Electronic energy(SCF): -1.212759e+01 -3.300111e+02 > Electronic energy(SCF): 4.322411e+00 1.176197e+02 < Total Dipole moment(SCF): -9.516280e-02 -3.236123e-02 3.185552e-02 1.054418e-01 -2.418798e-01 -8.225406e-02 8.096867e-02 2.680065e-01 > Total Dipole moment(SCF): 6.398106e+00 -2.343986e-01 4.336919e-02 6.402545e+00 1.626237e+01 -5.957819e-01 1.102335e-01 1.627365e+01 < Electronic Dipole moment(SCF): -6.560722e-02 2.512578e-02 2.717331e-02 7.532597e-02 -1.667570e-01 6.386337e-02 6.906768e-02 1.914596e-01 > Electronic Dipole moment(SCF): 6.427661e+00 -1.769116e-01 3.868698e-02 6.430212e+00 1.633749e+01 -4.496645e-01 9.833252e-02 1.634397e+01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.169490e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.140277e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 4.161543e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 3.663331e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 3.767790e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 3.616478e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 3.876352e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 4.012179e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -5.829581e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.504221e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Core repulsion: 2.190779e+01 5.961461e+02 < VdW correction: -1.835719e-03 -4.995287e-02 > Core repulsion: 2.185489e+01 5.947066e+02 > VdW correction: -1.839038e-03 -5.004318e-02 < (inc. core rep. and vdW): -1.212759e+01 -3.300111e+02 > (inc. core rep. and vdW): 4.142189e+00 1.127156e+02 < Atom coordinates: 0 C 1.179654e-04 4.070798e-02 -1.188489e-03 6.242460e-05 2.154173e-02 -6.289213e-04 < Atom coordinates: 1 C 2.822991e+00 -2.543244e-02 2.590963e-03 1.493862e+00 -1.345827e-02 1.371079e-03 < Atom coordinates: 2 H -6.612862e-01 1.970307e+00 7.012371e-04 -3.499376e-01 1.042642e+00 3.710787e-04 < Atom coordinates: 3 H -6.954902e-01 -9.806890e-01 -1.739737e+00 -3.680376e-01 -5.189583e-01 -9.206289e-01 < Atom coordinates: 4 H -6.990807e-01 -9.812559e-01 1.702589e+00 -3.699376e-01 -5.192583e-01 9.009711e-01 < Atom coordinates: 5 H 3.496182e+00 8.986313e-01 -1.667799e+00 1.850100e+00 4.755352e-01 -8.825614e-01 < Atom coordinates: 6 H 3.458317e+00 9.931300e-01 1.718462e+00 1.830062e+00 5.255417e-01 9.093711e-01 < Atom coordinates: 7 H 3.515009e+00 -1.962591e+00 -1.188489e-03 1.860062e+00 -1.038558e+00 -6.289213e-04 > Atom coordinates: 0 C 0.000000e+00 3.779452e-02 0.000000e+00 0.000000e+00 2.000000e-02 0.000000e+00 > Atom coordinates: 1 C 2.822873e+00 -2.834589e-02 3.779452e-03 1.493800e+00 -1.500000e-02 2.000000e-03 > Atom coordinates: 2 H -6.614042e-01 1.967394e+00 1.889726e-03 -3.500000e-01 1.041100e+00 1.000000e-03 > Atom coordinates: 3 H -6.956082e-01 -9.836025e-01 -1.738548e+00 -3.681000e-01 -5.205000e-01 -9.200000e-01 > Atom coordinates: 4 H -6.991987e-01 -9.841694e-01 1.703777e+00 -3.700000e-01 -5.208000e-01 9.016000e-01 > Atom coordinates: 5 H 3.499584e+00 9.826576e-01 -1.702076e+00 1.851900e+00 5.200000e-01 -9.007000e-01 > Atom coordinates: 6 H 3.458199e+00 9.902165e-01 1.719651e+00 1.830000e+00 5.240000e-01 9.100000e-01 > Atom coordinates: 7 H 3.514891e+00 -1.965504e+00 0.000000e+00 1.860000e+00 -1.040100e+00 0.000000e+00 < Energy of MO: 0 occ -1.269825e+00 -3.455397e+01 < Energy of MO: 1 occ -8.285863e-01 -2.254716e+01 < Energy of MO: 2 occ -5.663729e-01 -1.541191e+01 < Energy of MO: 3 occ -5.653717e-01 -1.538467e+01 < Energy of MO: 4 occ -4.989722e-01 -1.357783e+01 < Energy of MO: 5 occ -4.421119e-01 -1.203057e+01 < Energy of MO: 6 occ -4.378590e-01 -1.191485e+01 < Energy of MO: 7 unocc 1.453597e-01 3.955471e+00 < Energy of MO: 8 unocc 1.478249e-01 4.022552e+00 < Energy of MO: 9 unocc 1.508733e-01 4.105504e+00 < Energy of MO: 10 unocc 1.548085e-01 4.212587e+00 < Energy of MO: 11 unocc 1.732411e-01 4.714168e+00 < Energy of MO: 12 unocc 1.806441e-01 4.915616e+00 < Energy of MO: 13 unocc 1.839025e-01 5.004282e+00 > Energy of MO: 0 occ -3.497052e+00 -9.516038e+01 > Energy of MO: 1 occ -3.053191e+00 -8.308223e+01 > Energy of MO: 2 occ -2.775556e+00 -7.552733e+01 > Energy of MO: 3 occ -2.773839e+00 -7.548061e+01 > Energy of MO: 4 occ -2.677510e+00 -7.285934e+01 > Energy of MO: 5 occ -2.619512e+00 -7.128112e+01 > Energy of MO: 6 occ -2.554169e+00 -6.950303e+01 > Energy of MO: 7 unocc -2.493863e+00 -6.786200e+01 > Energy of MO: 8 unocc -2.472863e+00 -6.729057e+01 > Energy of MO: 9 unocc -2.471504e+00 -6.725360e+01 > Energy of MO: 10 unocc -2.408741e+00 -6.554570e+01 > Energy of MO: 11 unocc -2.069090e+00 -5.630326e+01 > Energy of MO: 12 unocc -2.012355e+00 -5.475940e+01 > Energy of MO: 13 unocc -1.993471e+00 -5.424554e+01 < Electronic energy(SCF): -1.212678e+01 -3.299892e+02 > Electronic energy(SCF): 4.048558e+00 1.101678e+02 < Core repulsion energy: 2.189056e+01 5.956771e+02 > Core repulsion energy: 2.183771e+01 5.942391e+02 < Empirical van der Waals correction: -1.849242e-03 -5.032083e-02 > Empirical van der Waals correction: -1.853147e-03 -5.042710e-02 < Total Dipole moment(SCF): -4.878641e-02 -1.636788e-02 3.994702e-02 6.514434e-02 -1.240027e-01 -4.160300e-02 1.015352e-01 1.655804e-01 > Total Dipole moment(SCF): 6.641369e+00 -1.593613e-01 3.157908e-02 6.643356e+00 1.688068e+01 -4.050561e-01 8.026604e-02 1.688573e+01 < Electronic Dipole moment(SCF): -1.765373e-03 4.285062e-02 7.698524e-03 4.357246e-02 -4.487132e-03 1.089154e-01 1.956770e-02 1.107502e-01 > Electronic Dipole moment(SCF): 6.686521e+00 -1.462942e-01 1.815720e-02 6.688146e+00 1.699545e+01 -3.718429e-01 4.615101e-02 1.699958e+01 < Core Dipole moment: -4.702103e-02 -5.921850e-02 3.224849e-02 8.220568e-02 -1.195156e-01 -1.505184e-01 8.196751e-02 2.089460e-01 > Core Dipole moment: -4.515237e-02 -1.306707e-02 1.342188e-02 4.888386e-02 -1.147659e-01 -3.321319e-02 3.411503e-02 1.242504e-01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.182050e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.149962e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 4.175410e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 3.624554e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 3.772826e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 3.790192e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 3.956620e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 4.000514e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -7.102100e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.536237e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Core repulsion: 2.190779e+01 5.961461e+02 < VdW correction: -1.835719e-03 -4.995287e-02 > Core repulsion: 2.183771e+01 5.942391e+02 > VdW correction: -1.853147e-03 -5.042710e-02 < (inc. core rep. and vdW): -1.212759e+01 -3.300111e+02 > (inc. core rep. and vdW): 4.048558e+00 1.101678e+02 < Atom coordinates: 0 C 1.179654e-04 4.070798e-02 -1.188489e-03 6.242460e-05 2.154173e-02 -6.289213e-04 < Atom coordinates: 1 C 2.822991e+00 -2.543244e-02 2.590963e-03 1.493862e+00 -1.345827e-02 1.371079e-03 < Atom coordinates: 2 H -6.612862e-01 1.970307e+00 7.012371e-04 -3.499376e-01 1.042642e+00 3.710787e-04 < Atom coordinates: 3 H -6.954902e-01 -9.806890e-01 -1.739737e+00 -3.680376e-01 -5.189583e-01 -9.206289e-01 < Atom coordinates: 4 H -6.990807e-01 -9.812559e-01 1.702589e+00 -3.699376e-01 -5.192583e-01 9.009711e-01 < Atom coordinates: 5 H 3.496182e+00 8.986313e-01 -1.667799e+00 1.850100e+00 4.755352e-01 -8.825614e-01 < Atom coordinates: 6 H 3.458317e+00 9.931300e-01 1.718462e+00 1.830062e+00 5.255417e-01 9.093711e-01 < Atom coordinates: 7 H 3.515009e+00 -1.962591e+00 -1.188489e-03 1.860062e+00 -1.038558e+00 -6.289213e-04 > Atom coordinates: 0 C 1.102562e-03 3.790383e-02 -1.740208e-03 5.834506e-04 2.005784e-02 -9.208787e-04 > Atom coordinates: 1 C 2.823976e+00 -2.823659e-02 2.039244e-03 1.494383e+00 -1.494216e-02 1.079121e-03 > Atom coordinates: 2 H -6.603016e-01 1.967503e+00 1.495177e-04 -3.494165e-01 1.041158e+00 7.912134e-05 > Atom coordinates: 3 H -6.945056e-01 -9.834932e-01 -1.740288e+00 -3.675165e-01 -5.204422e-01 -9.209209e-01 > Atom coordinates: 4 H -6.980961e-01 -9.840601e-01 1.702037e+00 -3.694165e-01 -5.207422e-01 9.006791e-01 > Atom coordinates: 5 H 3.500686e+00 9.827669e-01 -1.703817e+00 1.852483e+00 5.200578e-01 -9.016209e-01 > Atom coordinates: 6 H 3.426400e+00 9.870640e-01 1.769840e+00 1.813173e+00 5.223318e-01 9.365589e-01 > Atom coordinates: 7 H 3.515993e+00 -1.965395e+00 -1.740208e-03 1.860583e+00 -1.040042e+00 -9.208787e-04 < Energy of MO: 0 occ -1.267163e+00 -3.448155e+01 < Energy of MO: 1 occ -8.273984e-01 -2.251484e+01 < Energy of MO: 2 occ -5.672060e-01 -1.543458e+01 < Energy of MO: 3 occ -5.623284e-01 -1.530186e+01 < Energy of MO: 4 occ -4.992229e-01 -1.358466e+01 < Energy of MO: 5 occ -4.426537e-01 -1.204532e+01 < Energy of MO: 6 occ -4.357286e-01 -1.185687e+01 < Energy of MO: 7 unocc 1.407026e-01 3.828743e+00 < Energy of MO: 8 unocc 1.478798e-01 4.024046e+00 < Energy of MO: 9 unocc 1.506241e-01 4.098724e+00 < Energy of MO: 10 unocc 1.551403e-01 4.221617e+00 < Energy of MO: 11 unocc 1.738838e-01 4.731657e+00 < Energy of MO: 12 unocc 1.793866e-01 4.881397e+00 < Energy of MO: 13 unocc 1.842203e-01 5.012930e+00 > Energy of MO: 0 occ -3.480780e+00 -9.471759e+01 > Energy of MO: 1 occ -3.039041e+00 -8.269716e+01 > Energy of MO: 2 occ -2.761135e+00 -7.513492e+01 > Energy of MO: 3 occ -2.760091e+00 -7.510651e+01 > Energy of MO: 4 occ -2.662147e+00 -7.244129e+01 > Energy of MO: 5 occ -2.604947e+00 -7.088479e+01 > Energy of MO: 6 occ -2.544835e+00 -6.924904e+01 > Energy of MO: 7 unocc -2.482971e+00 -6.756561e+01 > Energy of MO: 8 unocc -2.459719e+00 -6.693290e+01 > Energy of MO: 9 unocc -2.458182e+00 -6.689106e+01 > Energy of MO: 10 unocc -2.391543e+00 -6.507772e+01 > Energy of MO: 11 unocc -2.054372e+00 -5.590276e+01 > Energy of MO: 12 unocc -1.995016e+00 -5.428758e+01 > Energy of MO: 13 unocc -1.975366e+00 -5.375288e+01 < Electronic energy(SCF): -1.212499e+01 -3.299404e+02 > Electronic energy(SCF): 3.919335e+00 1.066514e+02 < Core repulsion energy: 2.184911e+01 5.945493e+02 > Core repulsion energy: 2.187415e+01 5.952307e+02 < Empirical van der Waals correction: -1.841313e-03 -5.010508e-02 > Empirical van der Waals correction: -1.842508e-03 -5.013759e-02 < Total Dipole moment(SCF): -1.820808e-01 -4.350650e-02 -1.929087e-02 1.881977e-01 -4.628033e-01 -1.105825e-01 -4.903251e-02 4.783509e-01 > Total Dipole moment(SCF): 6.735856e+00 -1.812527e-01 -3.278114e-02 6.738374e+00 1.712084e+01 -4.606985e-01 -8.332137e-02 1.712724e+01 < Electronic Dipole moment(SCF): -1.464263e-01 5.775406e-02 5.722077e-04 1.574056e-01 -3.721785e-01 1.467962e-01 1.454407e-03 4.000851e-01 > Electronic Dipole moment(SCF): 6.790892e+00 -1.620867e-01 -2.429472e-03 6.792827e+00 1.726073e+01 -4.119833e-01 -6.175103e-03 1.726565e+01 < Core Dipole moment: -3.565454e-02 -1.012606e-01 -1.986308e-02 1.091764e-01 -9.062481e-02 -2.573787e-01 -5.048692e-02 2.774988e-01 > Core Dipole moment: -5.503578e-02 -1.916603e-02 -3.035167e-02 6.570766e-02 -1.398870e-01 -4.871520e-02 -7.714626e-02 1.670123e-01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.178326e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.143991e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 4.343771e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 3.702581e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 3.668460e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 3.632136e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 3.860356e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 4.015868e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -7.751333e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.540692e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Core repulsion: 2.190779e+01 5.961461e+02 < VdW correction: -1.835719e-03 -4.995287e-02 > Core repulsion: 2.187415e+01 5.952307e+02 > VdW correction: -1.842508e-03 -5.013759e-02 < (inc. core rep. and vdW): -1.212759e+01 -3.300111e+02 > (inc. core rep. and vdW): 3.919335e+00 1.066514e+02 < Atom coordinates: 0 C 1.179654e-04 4.070798e-02 -1.188489e-03 6.242460e-05 2.154173e-02 -6.289213e-04 < Atom coordinates: 1 C 2.822991e+00 -2.543244e-02 2.590963e-03 1.493862e+00 -1.345827e-02 1.371079e-03 < Atom coordinates: 2 H -6.612862e-01 1.970307e+00 7.012371e-04 -3.499376e-01 1.042642e+00 3.710787e-04 < Atom coordinates: 3 H -6.954902e-01 -9.806890e-01 -1.739737e+00 -3.680376e-01 -5.189583e-01 -9.206289e-01 < Atom coordinates: 4 H -6.990807e-01 -9.812559e-01 1.702589e+00 -3.699376e-01 -5.192583e-01 9.009711e-01 < Atom coordinates: 5 H 3.496182e+00 8.986313e-01 -1.667799e+00 1.850100e+00 4.755352e-01 -8.825614e-01 < Atom coordinates: 6 H 3.458317e+00 9.931300e-01 1.718462e+00 1.830062e+00 5.255417e-01 9.093711e-01 < Atom coordinates: 7 H 3.515009e+00 -1.962591e+00 -1.188489e-03 1.860062e+00 -1.038558e+00 -6.289213e-04 > Atom coordinates: 0 C 1.726483e-03 3.828884e-02 1.023135e-03 9.136155e-04 2.026158e-02 5.414196e-04 > Atom coordinates: 1 C 2.824599e+00 -2.785157e-02 4.802587e-03 1.494714e+00 -1.473842e-02 2.541420e-03 > Atom coordinates: 2 H -6.596777e-01 1.967888e+00 2.912861e-03 -3.490864e-01 1.041362e+00 1.541420e-03 > Atom coordinates: 3 H -6.938817e-01 -9.831081e-01 -1.737525e+00 -3.671864e-01 -5.202384e-01 -9.194586e-01 > Atom coordinates: 4 H -7.160905e-01 -9.951642e-01 1.622340e+00 -3.789388e-01 -5.266182e-01 8.585053e-01 > Atom coordinates: 5 H 3.501310e+00 9.831519e-01 -1.701053e+00 1.852814e+00 5.202616e-01 -9.001586e-01 > Atom coordinates: 6 H 3.427024e+00 9.874491e-01 1.772603e+00 1.813503e+00 5.225355e-01 9.380212e-01 > Atom coordinates: 7 H 3.516617e+00 -1.965010e+00 1.023135e-03 1.860914e+00 -1.039838e+00 5.414196e-04 < Energy of MO: 0 occ -1.265566e+00 -3.443808e+01 < Energy of MO: 1 occ -8.269457e-01 -2.250252e+01 < Energy of MO: 2 occ -5.664344e-01 -1.541359e+01 < Energy of MO: 3 occ -5.618235e-01 -1.528812e+01 < Energy of MO: 4 occ -4.993953e-01 -1.358935e+01 < Energy of MO: 5 occ -4.415345e-01 -1.201486e+01 < Energy of MO: 6 occ -4.361762e-01 -1.186905e+01 < Energy of MO: 7 unocc 1.409821e-01 3.836348e+00 < Energy of MO: 8 unocc 1.461115e-01 3.975928e+00 < Energy of MO: 9 unocc 1.499630e-01 4.080732e+00 < Energy of MO: 10 unocc 1.560123e-01 4.245345e+00 < Energy of MO: 11 unocc 1.730921e-01 4.710112e+00 < Energy of MO: 12 unocc 1.800516e-01 4.899494e+00 < Energy of MO: 13 unocc 1.834913e-01 4.993092e+00 > Energy of MO: 0 occ -3.496415e+00 -9.514305e+01 > Energy of MO: 1 occ -3.052460e+00 -8.306234e+01 > Energy of MO: 2 occ -2.773687e+00 -7.547646e+01 > Energy of MO: 3 occ -2.772786e+00 -7.545194e+01 > Energy of MO: 4 occ -2.675349e+00 -7.280052e+01 > Energy of MO: 5 occ -2.619952e+00 -7.129309e+01 > Energy of MO: 6 occ -2.554245e+00 -6.950510e+01 > Energy of MO: 7 unocc -2.493923e+00 -6.786364e+01 > Energy of MO: 8 unocc -2.471759e+00 -6.726052e+01 > Energy of MO: 9 unocc -2.469238e+00 -6.719193e+01 > Energy of MO: 10 unocc -2.403915e+00 -6.541438e+01 > Energy of MO: 11 unocc -2.066936e+00 -5.624463e+01 > Energy of MO: 12 unocc -2.005169e+00 -5.456386e+01 > Energy of MO: 13 unocc -2.003906e+00 -5.452950e+01 < Electronic energy(SCF): -1.212488e+01 -3.299374e+02 > Electronic energy(SCF): 4.039698e+00 1.099267e+02 < Core repulsion energy: 2.182517e+01 5.938980e+02 > Core repulsion energy: 2.190796e+01 5.961506e+02 < Empirical van der Waals correction: -1.830324e-03 -4.980606e-02 > Empirical van der Waals correction: -1.865044e-03 -5.075083e-02 < Total Dipole moment(SCF): -1.988183e-01 -6.746960e-02 8.942222e-02 2.282043e-01 -5.053459e-01 -1.714907e-01 2.272886e-01 5.800376e-01 > Total Dipole moment(SCF): 6.746283e+00 -1.613276e-01 -1.333200e-02 6.748225e+00 1.714734e+01 -4.100538e-01 -3.388656e-02 1.715228e+01 < Electronic Dipole moment(SCF): -1.442042e-01 1.273799e-02 3.881308e-02 1.498785e-01 -3.665306e-01 3.237675e-02 9.865304e-02 3.809532e-01 > Electronic Dipole moment(SCF): 6.756124e+00 -1.421992e-01 4.207824e-02 6.757752e+00 1.717236e+01 -3.614343e-01 1.069522e-01 1.717649e+01 < Core Dipole moment: -5.461415e-02 -8.020759e-02 5.060913e-02 1.094406e-01 -1.388153e-01 -2.038674e-01 1.286356e-01 2.781703e-01 > Core Dipole moment: -9.840996e-03 -1.912840e-02 -5.541024e-02 5.943934e-02 -2.501332e-02 -4.861954e-02 -1.408388e-01 1.510798e-01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.180522e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.135101e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 4.140258e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 3.684584e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 3.809304e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 3.623675e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 3.881105e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 4.017307e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -7.419312e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.545003e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Core repulsion: 2.190779e+01 5.961461e+02 < VdW correction: -1.835719e-03 -4.995287e-02 > Core repulsion: 2.187415e+01 5.952307e+02 > VdW correction: -1.842508e-03 -5.013759e-02 < (inc. core rep. and vdW): -1.212759e+01 -3.300111e+02 > (inc. core rep. and vdW): 3.919335e+00 1.066514e+02 < Atom coordinates: 0 C 1.179654e-04 4.070798e-02 -1.188489e-03 6.242460e-05 2.154173e-02 -6.289213e-04 < Atom coordinates: 1 C 2.822991e+00 -2.543244e-02 2.590963e-03 1.493862e+00 -1.345827e-02 1.371079e-03 < Atom coordinates: 2 H -6.612862e-01 1.970307e+00 7.012371e-04 -3.499376e-01 1.042642e+00 3.710787e-04 < Atom coordinates: 3 H -6.954902e-01 -9.806890e-01 -1.739737e+00 -3.680376e-01 -5.189583e-01 -9.206289e-01 < Atom coordinates: 4 H -6.990807e-01 -9.812559e-01 1.702589e+00 -3.699376e-01 -5.192583e-01 9.009711e-01 < Atom coordinates: 5 H 3.496182e+00 8.986313e-01 -1.667799e+00 1.850100e+00 4.755352e-01 -8.825614e-01 < Atom coordinates: 6 H 3.458317e+00 9.931300e-01 1.718462e+00 1.830062e+00 5.255417e-01 9.093711e-01 < Atom coordinates: 7 H 3.515009e+00 -1.962591e+00 -1.188489e-03 1.860062e+00 -1.038558e+00 -6.289213e-04 > Atom coordinates: 0 C 1.726483e-03 3.828884e-02 1.023135e-03 9.136155e-04 2.026158e-02 5.414196e-04 > Atom coordinates: 1 C 2.824599e+00 -2.785157e-02 4.802587e-03 1.494714e+00 -1.473842e-02 2.541420e-03 > Atom coordinates: 2 H -6.596777e-01 1.967888e+00 2.912861e-03 -3.490864e-01 1.041362e+00 1.541420e-03 > Atom coordinates: 3 H -6.938817e-01 -9.831081e-01 -1.737525e+00 -3.671864e-01 -5.202384e-01 -9.194586e-01 > Atom coordinates: 4 H -7.160905e-01 -9.951642e-01 1.622340e+00 -3.789388e-01 -5.266182e-01 8.585053e-01 > Atom coordinates: 5 H 3.501310e+00 9.831519e-01 -1.701053e+00 1.852814e+00 5.202616e-01 -9.001586e-01 > Atom coordinates: 6 H 3.427024e+00 9.874491e-01 1.772603e+00 1.813503e+00 5.225355e-01 9.380212e-01 > Atom coordinates: 7 H 3.516617e+00 -1.965010e+00 1.023135e-03 1.860914e+00 -1.039838e+00 5.414196e-04 < Energy of MO: 0 occ -1.269293e+00 -3.453949e+01 < Energy of MO: 1 occ -8.297112e-01 -2.257777e+01 < Energy of MO: 2 occ -5.666672e-01 -1.541992e+01 < Energy of MO: 3 occ -5.640918e-01 -1.534984e+01 < Energy of MO: 4 occ -4.996845e-01 -1.359722e+01 < Energy of MO: 5 occ -4.420741e-01 -1.202954e+01 < Energy of MO: 6 occ -4.381067e-01 -1.192159e+01 < Energy of MO: 7 unocc 1.457831e-01 3.966993e+00 < Energy of MO: 8 unocc 1.480118e-01 4.027638e+00 < Energy of MO: 9 unocc 1.506276e-01 4.098819e+00 < Energy of MO: 10 unocc 1.551598e-01 4.222148e+00 < Energy of MO: 11 unocc 1.739130e-01 4.732453e+00 < Energy of MO: 12 unocc 1.802438e-01 4.904722e+00 < Energy of MO: 13 unocc 1.836537e-01 4.997511e+00 > Energy of MO: 0 occ -3.485948e+00 -9.485823e+01 > Energy of MO: 1 occ -3.045338e+00 -8.286852e+01 > Energy of MO: 2 occ -2.765654e+00 -7.525787e+01 > Energy of MO: 3 occ -2.763433e+00 -7.519745e+01 > Energy of MO: 4 occ -2.667620e+00 -7.259021e+01 > Energy of MO: 5 occ -2.609859e+00 -7.101845e+01 > Energy of MO: 6 occ -2.548502e+00 -6.934884e+01 > Energy of MO: 7 unocc -2.486641e+00 -6.766548e+01 > Energy of MO: 8 unocc -2.464155e+00 -6.705359e+01 > Energy of MO: 9 unocc -2.462701e+00 -6.701405e+01 > Energy of MO: 10 unocc -2.396532e+00 -6.521347e+01 > Energy of MO: 11 unocc -2.059383e+00 -5.603910e+01 > Energy of MO: 12 unocc -2.000129e+00 -5.442671e+01 > Energy of MO: 13 unocc -1.981529e+00 -5.392059e+01 < Electronic energy(SCF): -1.212795e+01 -3.300209e+02 > Electronic energy(SCF): 3.962440e+00 1.078244e+02 < Core repulsion energy: 2.188459e+01 5.955148e+02 > Core repulsion energy: 2.187367e+01 5.952177e+02 < Empirical van der Waals correction: -1.831793e-03 -4.984601e-02 > Empirical van der Waals correction: -1.826826e-03 -4.971086e-02 < Total Dipole moment(SCF): -7.120117e-02 -2.112740e-02 1.872389e-02 7.659345e-02 -1.809753e-01 -5.370052e-02 4.759138e-02 1.946812e-01 > Total Dipole moment(SCF): 6.715396e+00 -1.588733e-01 -1.558894e-02 6.717293e+00 1.706884e+01 -4.038156e-01 -3.962314e-02 1.707366e+01 < Electronic Dipole moment(SCF): -5.042263e-02 3.509052e-02 2.732469e-02 6.723411e-02 -1.281616e-01 8.919123e-02 6.945246e-02 1.708921e-01 > Electronic Dipole moment(SCF): 6.749046e+00 -1.523063e-01 5.985690e-03 6.750767e+00 1.715437e+01 -3.871240e-01 1.521411e-02 1.715874e+01 < Core Dipole moment: -2.077854e-02 -5.621793e-02 -8.600808e-03 6.054896e-02 -5.281379e-02 -1.428917e-01 -2.186108e-02 1.539001e-01 > Core Dipole moment: -3.365013e-02 -6.566979e-03 -2.157463e-02 4.050829e-02 -8.553012e-02 -1.669160e-02 -5.483725e-02 1.029618e-01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.165800e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.148723e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 4.161294e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 3.660298e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 3.771632e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 3.671011e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 3.903540e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 3.977455e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -7.514964e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.534711e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Core repulsion: 2.188459e+01 5.955148e+02 < VdW correction: -1.831793e-03 -4.984601e-02 > Core repulsion: 2.187415e+01 5.952307e+02 > VdW correction: -1.842508e-03 -5.013759e-02 < (inc. core rep. and vdW): -1.212795e+01 -3.300209e+02 > (inc. core rep. and vdW): 3.919335e+00 1.066514e+02 < Atom coordinates: 0 C -4.361129e-04 4.062786e-02 -3.499568e-04 -2.307810e-04 2.149934e-02 -1.851892e-04 < Atom coordinates: 1 C 2.822437e+00 -2.551255e-02 3.429496e-03 1.493569e+00 -1.350066e-02 1.814811e-03 < Atom coordinates: 2 H -6.618403e-01 1.970227e+00 1.539769e-03 -3.502308e-01 1.042599e+00 8.148108e-04 < Atom coordinates: 3 H -6.960443e-01 -9.807691e-01 -1.738898e+00 -3.683308e-01 -5.190007e-01 -9.201852e-01 < Atom coordinates: 4 H -6.996348e-01 -9.813360e-01 1.703427e+00 -3.702308e-01 -5.193007e-01 9.014148e-01 < Atom coordinates: 5 H 3.512162e+00 9.009419e-01 -1.691983e+00 1.858556e+00 4.767579e-01 -8.953590e-01 < Atom coordinates: 6 H 3.457763e+00 9.930498e-01 1.719301e+00 1.829769e+00 5.254993e-01 9.098148e-01 < Atom coordinates: 7 H 3.514455e+00 -1.962671e+00 -3.499568e-04 1.859769e+00 -1.038601e+00 -1.851892e-04 > Atom coordinates: 0 C 1.726483e-03 3.828884e-02 1.023135e-03 9.136155e-04 2.026158e-02 5.414196e-04 > Atom coordinates: 1 C 2.824599e+00 -2.785157e-02 4.802587e-03 1.494714e+00 -1.473842e-02 2.541420e-03 > Atom coordinates: 2 H -6.596777e-01 1.967888e+00 2.912861e-03 -3.490864e-01 1.041362e+00 1.541420e-03 > Atom coordinates: 3 H -6.938817e-01 -9.831081e-01 -1.737525e+00 -3.671864e-01 -5.202384e-01 -9.194586e-01 > Atom coordinates: 4 H -7.160905e-01 -9.951642e-01 1.622340e+00 -3.789388e-01 -5.266182e-01 8.585053e-01 > Atom coordinates: 5 H 3.501310e+00 9.831519e-01 -1.701053e+00 1.852814e+00 5.202616e-01 -9.001586e-01 > Atom coordinates: 6 H 3.427024e+00 9.874491e-01 1.772603e+00 1.813503e+00 5.225355e-01 9.380212e-01 > Atom coordinates: 7 H 3.516617e+00 -1.965010e+00 1.023135e-03 1.860914e+00 -1.039838e+00 5.414196e-04 MPI processes: 1 MKL_NUM_THREADS:2 OMP_NUM_THREADS:2 command: ../src/molds < c2h6_pm3_vdw_MC.in > temp.dat command: diff c2h6_pm3_vdw_MC.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < Energy of MO: 0 occ -1.267346e+00 -3.448652e+01 < Energy of MO: 1 occ -8.274441e-01 -2.251608e+01 < Energy of MO: 2 occ -5.676823e-01 -1.544755e+01 < Energy of MO: 3 occ -5.623206e-01 -1.530165e+01 < Energy of MO: 4 occ -4.990213e-01 -1.357917e+01 < Energy of MO: 5 occ -4.428108e-01 -1.204959e+01 < Energy of MO: 6 occ -4.364713e-01 -1.187708e+01 < Energy of MO: 7 unocc 1.458240e-01 3.968104e+00 < Energy of MO: 8 unocc 1.466731e-01 3.991211e+00 < Energy of MO: 9 unocc 1.509548e-01 4.107723e+00 < Energy of MO: 10 unocc 1.540652e-01 4.192360e+00 < Energy of MO: 11 unocc 1.736394e-01 4.725006e+00 < Energy of MO: 12 unocc 1.783150e-01 4.852237e+00 < Energy of MO: 13 unocc 1.840269e-01 5.007667e+00 > Energy of MO: 0 occ -3.510045e+00 -9.551394e+01 > Energy of MO: 1 occ -3.065410e+00 -8.341473e+01 > Energy of MO: 2 occ -2.785450e+00 -7.579655e+01 > Energy of MO: 3 occ -2.783610e+00 -7.574649e+01 > Energy of MO: 4 occ -2.689211e+00 -7.317775e+01 > Energy of MO: 5 occ -2.630753e+00 -7.158701e+01 > Energy of MO: 6 occ -2.562924e+00 -6.974127e+01 > Energy of MO: 7 unocc -2.502274e+00 -6.809087e+01 > Energy of MO: 8 unocc -2.483355e+00 -6.757607e+01 > Energy of MO: 9 unocc -2.481353e+00 -6.752159e+01 > Energy of MO: 10 unocc -2.419834e+00 -6.584756e+01 > Energy of MO: 11 unocc -2.080647e+00 -5.661773e+01 > Energy of MO: 12 unocc -2.024323e+00 -5.508507e+01 > Energy of MO: 13 unocc -2.005299e+00 -5.456740e+01 < Electronic energy(SCF): -1.212780e+01 -3.300168e+02 > Electronic energy(SCF): 4.142189e+00 1.127156e+02 < Total Dipole moment(SCF): -1.756247e-02 -3.270272e-02 -1.363573e-02 3.954543e-02 -4.463936e-02 -8.312204e-02 -3.465858e-02 1.005145e-01 > Total Dipole moment(SCF): 6.569508e+00 -1.642166e-01 -1.821230e-02 6.571585e+00 1.669803e+01 -4.173971e-01 -4.629105e-02 1.670331e+01 < Electronic Dipole moment(SCF): 1.012444e-02 -2.136713e-02 5.086683e-04 2.364989e-02 2.573377e-02 -5.430985e-02 1.292906e-03 6.011205e-02 > Electronic Dipole moment(SCF): 6.597195e+00 -1.528810e-01 -4.067894e-03 6.598967e+00 1.676840e+01 -3.885849e-01 -1.033956e-02 1.677291e+01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.174044e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.159704e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 4.160154e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 3.677095e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 3.744781e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 3.752872e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 3.744436e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 4.258139e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -6.642274e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.524534e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < (inc. core rep. and vdW): -1.212780e+01 -3.300168e+02 > (inc. core rep. and vdW): 4.142189e+00 1.127156e+02 < Energy of MO: 0 occ -1.270923e+00 -3.458385e+01 < Energy of MO: 1 occ -8.305417e-01 -2.260037e+01 < Energy of MO: 2 occ -5.669559e-01 -1.542778e+01 < Energy of MO: 3 occ -5.648142e-01 -1.536950e+01 < Energy of MO: 4 occ -4.996473e-01 -1.359620e+01 < Energy of MO: 5 occ -4.425299e-01 -1.204195e+01 < Energy of MO: 6 occ -4.384160e-01 -1.193000e+01 < Energy of MO: 7 unocc 1.457715e-01 3.966677e+00 < Energy of MO: 8 unocc 1.483982e-01 4.038153e+00 < Energy of MO: 9 unocc 1.508288e-01 4.104294e+00 < Energy of MO: 10 unocc 1.560210e-01 4.245581e+00 < Energy of MO: 11 unocc 1.738398e-01 4.730459e+00 < Energy of MO: 12 unocc 1.808359e-01 4.920834e+00 < Energy of MO: 13 unocc 1.839963e-01 5.006834e+00 > Energy of MO: 0 occ -3.536667e+00 -9.623838e+01 > Energy of MO: 1 occ -3.087485e+00 -8.401543e+01 > Energy of MO: 2 occ -2.807666e+00 -7.640108e+01 > Energy of MO: 3 occ -2.801162e+00 -7.622410e+01 > Energy of MO: 4 occ -2.710865e+00 -7.376698e+01 > Energy of MO: 5 occ -2.652649e+00 -7.218283e+01 > Energy of MO: 6 occ -2.580907e+00 -7.023061e+01 > Energy of MO: 7 unocc -2.518803e+00 -6.854067e+01 > Energy of MO: 8 unocc -2.504984e+00 -6.816463e+01 > Energy of MO: 9 unocc -2.498964e+00 -6.800083e+01 > Energy of MO: 10 unocc -2.441798e+00 -6.644523e+01 > Energy of MO: 11 unocc -2.103187e+00 -5.723110e+01 > Energy of MO: 12 unocc -2.047859e+00 -5.572552e+01 > Energy of MO: 13 unocc -2.027243e+00 -5.516454e+01 < Electronic energy(SCF): -1.212759e+01 -3.300111e+02 > Electronic energy(SCF): 4.322411e+00 1.176197e+02 < Total Dipole moment(SCF): -9.516280e-02 -3.236123e-02 3.185552e-02 1.054418e-01 -2.418798e-01 -8.225406e-02 8.096867e-02 2.680065e-01 > Total Dipole moment(SCF): 6.398106e+00 -2.343986e-01 4.336919e-02 6.402545e+00 1.626237e+01 -5.957819e-01 1.102335e-01 1.627365e+01 < Electronic Dipole moment(SCF): -6.560722e-02 2.512578e-02 2.717331e-02 7.532597e-02 -1.667570e-01 6.386337e-02 6.906768e-02 1.914596e-01 > Electronic Dipole moment(SCF): 6.427661e+00 -1.769116e-01 3.868698e-02 6.430212e+00 1.633749e+01 -4.496645e-01 9.833252e-02 1.634397e+01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.169490e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.140277e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 4.161543e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 3.663331e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 3.767790e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 3.616478e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 3.876352e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 4.012179e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -5.829581e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.504221e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Core repulsion: 2.190779e+01 5.961461e+02 < VdW correction: -1.835719e-03 -4.995287e-02 > Core repulsion: 2.185489e+01 5.947066e+02 > VdW correction: -1.839038e-03 -5.004318e-02 < (inc. core rep. and vdW): -1.212759e+01 -3.300111e+02 > (inc. core rep. and vdW): 4.142189e+00 1.127156e+02 < Atom coordinates: 0 C 1.179654e-04 4.070798e-02 -1.188489e-03 6.242460e-05 2.154173e-02 -6.289213e-04 < Atom coordinates: 1 C 2.822991e+00 -2.543244e-02 2.590963e-03 1.493862e+00 -1.345827e-02 1.371079e-03 < Atom coordinates: 2 H -6.612862e-01 1.970307e+00 7.012371e-04 -3.499376e-01 1.042642e+00 3.710787e-04 < Atom coordinates: 3 H -6.954902e-01 -9.806890e-01 -1.739737e+00 -3.680376e-01 -5.189583e-01 -9.206289e-01 < Atom coordinates: 4 H -6.990807e-01 -9.812559e-01 1.702589e+00 -3.699376e-01 -5.192583e-01 9.009711e-01 < Atom coordinates: 5 H 3.496182e+00 8.986313e-01 -1.667799e+00 1.850100e+00 4.755352e-01 -8.825614e-01 < Atom coordinates: 6 H 3.458317e+00 9.931300e-01 1.718462e+00 1.830062e+00 5.255417e-01 9.093711e-01 < Atom coordinates: 7 H 3.515009e+00 -1.962591e+00 -1.188489e-03 1.860062e+00 -1.038558e+00 -6.289213e-04 > Atom coordinates: 0 C 0.000000e+00 3.779452e-02 0.000000e+00 0.000000e+00 2.000000e-02 0.000000e+00 > Atom coordinates: 1 C 2.822873e+00 -2.834589e-02 3.779452e-03 1.493800e+00 -1.500000e-02 2.000000e-03 > Atom coordinates: 2 H -6.614042e-01 1.967394e+00 1.889726e-03 -3.500000e-01 1.041100e+00 1.000000e-03 > Atom coordinates: 3 H -6.956082e-01 -9.836025e-01 -1.738548e+00 -3.681000e-01 -5.205000e-01 -9.200000e-01 > Atom coordinates: 4 H -6.991987e-01 -9.841694e-01 1.703777e+00 -3.700000e-01 -5.208000e-01 9.016000e-01 > Atom coordinates: 5 H 3.499584e+00 9.826576e-01 -1.702076e+00 1.851900e+00 5.200000e-01 -9.007000e-01 > Atom coordinates: 6 H 3.458199e+00 9.902165e-01 1.719651e+00 1.830000e+00 5.240000e-01 9.100000e-01 > Atom coordinates: 7 H 3.514891e+00 -1.965504e+00 0.000000e+00 1.860000e+00 -1.040100e+00 0.000000e+00 < Energy of MO: 0 occ -1.269825e+00 -3.455397e+01 < Energy of MO: 1 occ -8.285863e-01 -2.254716e+01 < Energy of MO: 2 occ -5.663729e-01 -1.541191e+01 < Energy of MO: 3 occ -5.653717e-01 -1.538467e+01 < Energy of MO: 4 occ -4.989722e-01 -1.357783e+01 < Energy of MO: 5 occ -4.421119e-01 -1.203057e+01 < Energy of MO: 6 occ -4.378590e-01 -1.191485e+01 < Energy of MO: 7 unocc 1.453597e-01 3.955471e+00 < Energy of MO: 8 unocc 1.478249e-01 4.022552e+00 < Energy of MO: 9 unocc 1.508733e-01 4.105504e+00 < Energy of MO: 10 unocc 1.548085e-01 4.212587e+00 < Energy of MO: 11 unocc 1.732411e-01 4.714168e+00 < Energy of MO: 12 unocc 1.806441e-01 4.915616e+00 < Energy of MO: 13 unocc 1.839025e-01 5.004282e+00 > Energy of MO: 0 occ -3.497052e+00 -9.516038e+01 > Energy of MO: 1 occ -3.053191e+00 -8.308223e+01 > Energy of MO: 2 occ -2.775556e+00 -7.552733e+01 > Energy of MO: 3 occ -2.773839e+00 -7.548061e+01 > Energy of MO: 4 occ -2.677510e+00 -7.285934e+01 > Energy of MO: 5 occ -2.619512e+00 -7.128112e+01 > Energy of MO: 6 occ -2.554169e+00 -6.950303e+01 > Energy of MO: 7 unocc -2.493863e+00 -6.786200e+01 > Energy of MO: 8 unocc -2.472863e+00 -6.729057e+01 > Energy of MO: 9 unocc -2.471504e+00 -6.725360e+01 > Energy of MO: 10 unocc -2.408741e+00 -6.554570e+01 > Energy of MO: 11 unocc -2.069090e+00 -5.630326e+01 > Energy of MO: 12 unocc -2.012355e+00 -5.475940e+01 > Energy of MO: 13 unocc -1.993471e+00 -5.424554e+01 < Electronic energy(SCF): -1.212678e+01 -3.299892e+02 > Electronic energy(SCF): 4.048558e+00 1.101678e+02 < Core repulsion energy: 2.189056e+01 5.956771e+02 > Core repulsion energy: 2.183771e+01 5.942391e+02 < Empirical van der Waals correction: -1.849242e-03 -5.032083e-02 > Empirical van der Waals correction: -1.853147e-03 -5.042710e-02 < Total Dipole moment(SCF): -4.878641e-02 -1.636788e-02 3.994702e-02 6.514434e-02 -1.240027e-01 -4.160300e-02 1.015352e-01 1.655804e-01 > Total Dipole moment(SCF): 6.641369e+00 -1.593613e-01 3.157908e-02 6.643356e+00 1.688068e+01 -4.050561e-01 8.026604e-02 1.688573e+01 < Electronic Dipole moment(SCF): -1.765373e-03 4.285062e-02 7.698524e-03 4.357246e-02 -4.487132e-03 1.089154e-01 1.956770e-02 1.107502e-01 > Electronic Dipole moment(SCF): 6.686521e+00 -1.462942e-01 1.815720e-02 6.688146e+00 1.699545e+01 -3.718429e-01 4.615101e-02 1.699958e+01 < Core Dipole moment: -4.702103e-02 -5.921850e-02 3.224849e-02 8.220568e-02 -1.195156e-01 -1.505184e-01 8.196751e-02 2.089460e-01 > Core Dipole moment: -4.515237e-02 -1.306707e-02 1.342188e-02 4.888386e-02 -1.147659e-01 -3.321319e-02 3.411503e-02 1.242504e-01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.182050e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.149962e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 4.175410e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 3.624554e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 3.772826e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 3.790192e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 3.956620e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 4.000514e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -7.102100e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.536237e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Core repulsion: 2.190779e+01 5.961461e+02 < VdW correction: -1.835719e-03 -4.995287e-02 > Core repulsion: 2.183771e+01 5.942391e+02 > VdW correction: -1.853147e-03 -5.042710e-02 < (inc. core rep. and vdW): -1.212759e+01 -3.300111e+02 > (inc. core rep. and vdW): 4.048558e+00 1.101678e+02 < Atom coordinates: 0 C 1.179654e-04 4.070798e-02 -1.188489e-03 6.242460e-05 2.154173e-02 -6.289213e-04 < Atom coordinates: 1 C 2.822991e+00 -2.543244e-02 2.590963e-03 1.493862e+00 -1.345827e-02 1.371079e-03 < Atom coordinates: 2 H -6.612862e-01 1.970307e+00 7.012371e-04 -3.499376e-01 1.042642e+00 3.710787e-04 < Atom coordinates: 3 H -6.954902e-01 -9.806890e-01 -1.739737e+00 -3.680376e-01 -5.189583e-01 -9.206289e-01 < Atom coordinates: 4 H -6.990807e-01 -9.812559e-01 1.702589e+00 -3.699376e-01 -5.192583e-01 9.009711e-01 < Atom coordinates: 5 H 3.496182e+00 8.986313e-01 -1.667799e+00 1.850100e+00 4.755352e-01 -8.825614e-01 < Atom coordinates: 6 H 3.458317e+00 9.931300e-01 1.718462e+00 1.830062e+00 5.255417e-01 9.093711e-01 < Atom coordinates: 7 H 3.515009e+00 -1.962591e+00 -1.188489e-03 1.860062e+00 -1.038558e+00 -6.289213e-04 > Atom coordinates: 0 C 1.102562e-03 3.790383e-02 -1.740208e-03 5.834506e-04 2.005784e-02 -9.208787e-04 > Atom coordinates: 1 C 2.823976e+00 -2.823659e-02 2.039244e-03 1.494383e+00 -1.494216e-02 1.079121e-03 > Atom coordinates: 2 H -6.603016e-01 1.967503e+00 1.495177e-04 -3.494165e-01 1.041158e+00 7.912134e-05 > Atom coordinates: 3 H -6.945056e-01 -9.834932e-01 -1.740288e+00 -3.675165e-01 -5.204422e-01 -9.209209e-01 > Atom coordinates: 4 H -6.980961e-01 -9.840601e-01 1.702037e+00 -3.694165e-01 -5.207422e-01 9.006791e-01 > Atom coordinates: 5 H 3.500686e+00 9.827669e-01 -1.703817e+00 1.852483e+00 5.200578e-01 -9.016209e-01 > Atom coordinates: 6 H 3.426400e+00 9.870640e-01 1.769840e+00 1.813173e+00 5.223318e-01 9.365589e-01 > Atom coordinates: 7 H 3.515993e+00 -1.965395e+00 -1.740208e-03 1.860583e+00 -1.040042e+00 -9.208787e-04 < Energy of MO: 0 occ -1.267163e+00 -3.448155e+01 < Energy of MO: 1 occ -8.273984e-01 -2.251484e+01 < Energy of MO: 2 occ -5.672060e-01 -1.543458e+01 < Energy of MO: 3 occ -5.623284e-01 -1.530186e+01 < Energy of MO: 4 occ -4.992229e-01 -1.358466e+01 < Energy of MO: 5 occ -4.426537e-01 -1.204532e+01 < Energy of MO: 6 occ -4.357286e-01 -1.185687e+01 < Energy of MO: 7 unocc 1.407026e-01 3.828743e+00 < Energy of MO: 8 unocc 1.478798e-01 4.024046e+00 < Energy of MO: 9 unocc 1.506241e-01 4.098724e+00 < Energy of MO: 10 unocc 1.551403e-01 4.221617e+00 < Energy of MO: 11 unocc 1.738838e-01 4.731657e+00 < Energy of MO: 12 unocc 1.793866e-01 4.881397e+00 < Energy of MO: 13 unocc 1.842203e-01 5.012930e+00 > Energy of MO: 0 occ -3.480780e+00 -9.471759e+01 > Energy of MO: 1 occ -3.039041e+00 -8.269716e+01 > Energy of MO: 2 occ -2.761135e+00 -7.513492e+01 > Energy of MO: 3 occ -2.760091e+00 -7.510651e+01 > Energy of MO: 4 occ -2.662147e+00 -7.244129e+01 > Energy of MO: 5 occ -2.604947e+00 -7.088479e+01 > Energy of MO: 6 occ -2.544835e+00 -6.924904e+01 > Energy of MO: 7 unocc -2.482971e+00 -6.756561e+01 > Energy of MO: 8 unocc -2.459719e+00 -6.693290e+01 > Energy of MO: 9 unocc -2.458182e+00 -6.689106e+01 > Energy of MO: 10 unocc -2.391543e+00 -6.507772e+01 > Energy of MO: 11 unocc -2.054372e+00 -5.590276e+01 > Energy of MO: 12 unocc -1.995016e+00 -5.428758e+01 > Energy of MO: 13 unocc -1.975366e+00 -5.375288e+01 < Electronic energy(SCF): -1.212499e+01 -3.299404e+02 > Electronic energy(SCF): 3.919335e+00 1.066514e+02 < Core repulsion energy: 2.184911e+01 5.945493e+02 > Core repulsion energy: 2.187415e+01 5.952307e+02 < Empirical van der Waals correction: -1.841313e-03 -5.010508e-02 > Empirical van der Waals correction: -1.842508e-03 -5.013759e-02 < Total Dipole moment(SCF): -1.820808e-01 -4.350650e-02 -1.929087e-02 1.881977e-01 -4.628033e-01 -1.105825e-01 -4.903251e-02 4.783509e-01 > Total Dipole moment(SCF): 6.735856e+00 -1.812527e-01 -3.278114e-02 6.738374e+00 1.712084e+01 -4.606985e-01 -8.332137e-02 1.712724e+01 < Electronic Dipole moment(SCF): -1.464263e-01 5.775406e-02 5.722077e-04 1.574056e-01 -3.721785e-01 1.467962e-01 1.454407e-03 4.000851e-01 > Electronic Dipole moment(SCF): 6.790892e+00 -1.620867e-01 -2.429472e-03 6.792827e+00 1.726073e+01 -4.119833e-01 -6.175103e-03 1.726565e+01 < Core Dipole moment: -3.565454e-02 -1.012606e-01 -1.986308e-02 1.091764e-01 -9.062481e-02 -2.573787e-01 -5.048692e-02 2.774988e-01 > Core Dipole moment: -5.503578e-02 -1.916603e-02 -3.035167e-02 6.570766e-02 -1.398870e-01 -4.871520e-02 -7.714626e-02 1.670123e-01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.178326e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.143991e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 4.343771e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 3.702581e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 3.668460e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 3.632136e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 3.860356e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 4.015868e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -7.751333e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.540692e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Core repulsion: 2.190779e+01 5.961461e+02 < VdW correction: -1.835719e-03 -4.995287e-02 > Core repulsion: 2.187415e+01 5.952307e+02 > VdW correction: -1.842508e-03 -5.013759e-02 < (inc. core rep. and vdW): -1.212759e+01 -3.300111e+02 > (inc. core rep. and vdW): 3.919335e+00 1.066514e+02 < Atom coordinates: 0 C 1.179654e-04 4.070798e-02 -1.188489e-03 6.242460e-05 2.154173e-02 -6.289213e-04 < Atom coordinates: 1 C 2.822991e+00 -2.543244e-02 2.590963e-03 1.493862e+00 -1.345827e-02 1.371079e-03 < Atom coordinates: 2 H -6.612862e-01 1.970307e+00 7.012371e-04 -3.499376e-01 1.042642e+00 3.710787e-04 < Atom coordinates: 3 H -6.954902e-01 -9.806890e-01 -1.739737e+00 -3.680376e-01 -5.189583e-01 -9.206289e-01 < Atom coordinates: 4 H -6.990807e-01 -9.812559e-01 1.702589e+00 -3.699376e-01 -5.192583e-01 9.009711e-01 < Atom coordinates: 5 H 3.496182e+00 8.986313e-01 -1.667799e+00 1.850100e+00 4.755352e-01 -8.825614e-01 < Atom coordinates: 6 H 3.458317e+00 9.931300e-01 1.718462e+00 1.830062e+00 5.255417e-01 9.093711e-01 < Atom coordinates: 7 H 3.515009e+00 -1.962591e+00 -1.188489e-03 1.860062e+00 -1.038558e+00 -6.289213e-04 > Atom coordinates: 0 C 1.726483e-03 3.828884e-02 1.023135e-03 9.136155e-04 2.026158e-02 5.414196e-04 > Atom coordinates: 1 C 2.824599e+00 -2.785157e-02 4.802587e-03 1.494714e+00 -1.473842e-02 2.541420e-03 > Atom coordinates: 2 H -6.596777e-01 1.967888e+00 2.912861e-03 -3.490864e-01 1.041362e+00 1.541420e-03 > Atom coordinates: 3 H -6.938817e-01 -9.831081e-01 -1.737525e+00 -3.671864e-01 -5.202384e-01 -9.194586e-01 > Atom coordinates: 4 H -7.160905e-01 -9.951642e-01 1.622340e+00 -3.789388e-01 -5.266182e-01 8.585053e-01 > Atom coordinates: 5 H 3.501310e+00 9.831519e-01 -1.701053e+00 1.852814e+00 5.202616e-01 -9.001586e-01 > Atom coordinates: 6 H 3.427024e+00 9.874491e-01 1.772603e+00 1.813503e+00 5.225355e-01 9.380212e-01 > Atom coordinates: 7 H 3.516617e+00 -1.965010e+00 1.023135e-03 1.860914e+00 -1.039838e+00 5.414196e-04 < Energy of MO: 0 occ -1.265566e+00 -3.443808e+01 < Energy of MO: 1 occ -8.269457e-01 -2.250252e+01 < Energy of MO: 2 occ -5.664344e-01 -1.541359e+01 < Energy of MO: 3 occ -5.618235e-01 -1.528812e+01 < Energy of MO: 4 occ -4.993953e-01 -1.358935e+01 < Energy of MO: 5 occ -4.415345e-01 -1.201486e+01 < Energy of MO: 6 occ -4.361762e-01 -1.186905e+01 < Energy of MO: 7 unocc 1.409821e-01 3.836348e+00 < Energy of MO: 8 unocc 1.461115e-01 3.975928e+00 < Energy of MO: 9 unocc 1.499630e-01 4.080732e+00 < Energy of MO: 10 unocc 1.560123e-01 4.245345e+00 < Energy of MO: 11 unocc 1.730921e-01 4.710112e+00 < Energy of MO: 12 unocc 1.800516e-01 4.899494e+00 < Energy of MO: 13 unocc 1.834913e-01 4.993092e+00 > Energy of MO: 0 occ -3.496415e+00 -9.514305e+01 > Energy of MO: 1 occ -3.052460e+00 -8.306234e+01 > Energy of MO: 2 occ -2.773687e+00 -7.547646e+01 > Energy of MO: 3 occ -2.772786e+00 -7.545194e+01 > Energy of MO: 4 occ -2.675349e+00 -7.280052e+01 > Energy of MO: 5 occ -2.619952e+00 -7.129309e+01 > Energy of MO: 6 occ -2.554245e+00 -6.950510e+01 > Energy of MO: 7 unocc -2.493923e+00 -6.786364e+01 > Energy of MO: 8 unocc -2.471759e+00 -6.726052e+01 > Energy of MO: 9 unocc -2.469238e+00 -6.719193e+01 > Energy of MO: 10 unocc -2.403915e+00 -6.541438e+01 > Energy of MO: 11 unocc -2.066936e+00 -5.624463e+01 > Energy of MO: 12 unocc -2.005169e+00 -5.456386e+01 > Energy of MO: 13 unocc -2.003906e+00 -5.452950e+01 < Electronic energy(SCF): -1.212488e+01 -3.299374e+02 > Electronic energy(SCF): 4.039698e+00 1.099267e+02 < Core repulsion energy: 2.182517e+01 5.938980e+02 > Core repulsion energy: 2.190796e+01 5.961506e+02 < Empirical van der Waals correction: -1.830324e-03 -4.980606e-02 > Empirical van der Waals correction: -1.865044e-03 -5.075083e-02 < Total Dipole moment(SCF): -1.988183e-01 -6.746960e-02 8.942222e-02 2.282043e-01 -5.053459e-01 -1.714907e-01 2.272886e-01 5.800376e-01 > Total Dipole moment(SCF): 6.746283e+00 -1.613276e-01 -1.333200e-02 6.748225e+00 1.714734e+01 -4.100538e-01 -3.388656e-02 1.715228e+01 < Electronic Dipole moment(SCF): -1.442042e-01 1.273799e-02 3.881308e-02 1.498785e-01 -3.665306e-01 3.237675e-02 9.865304e-02 3.809532e-01 > Electronic Dipole moment(SCF): 6.756124e+00 -1.421992e-01 4.207824e-02 6.757752e+00 1.717236e+01 -3.614343e-01 1.069522e-01 1.717649e+01 < Core Dipole moment: -5.461415e-02 -8.020759e-02 5.060913e-02 1.094406e-01 -1.388153e-01 -2.038674e-01 1.286356e-01 2.781703e-01 > Core Dipole moment: -9.840996e-03 -1.912840e-02 -5.541024e-02 5.943934e-02 -2.501332e-02 -4.861954e-02 -1.408388e-01 1.510798e-01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.180522e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.135101e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 4.140258e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 3.684584e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 3.809304e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 3.623675e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 3.881105e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 4.017307e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -7.419312e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.545003e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Core repulsion: 2.190779e+01 5.961461e+02 < VdW correction: -1.835719e-03 -4.995287e-02 > Core repulsion: 2.187415e+01 5.952307e+02 > VdW correction: -1.842508e-03 -5.013759e-02 < (inc. core rep. and vdW): -1.212759e+01 -3.300111e+02 > (inc. core rep. and vdW): 3.919335e+00 1.066514e+02 < Atom coordinates: 0 C 1.179654e-04 4.070798e-02 -1.188489e-03 6.242460e-05 2.154173e-02 -6.289213e-04 < Atom coordinates: 1 C 2.822991e+00 -2.543244e-02 2.590963e-03 1.493862e+00 -1.345827e-02 1.371079e-03 < Atom coordinates: 2 H -6.612862e-01 1.970307e+00 7.012371e-04 -3.499376e-01 1.042642e+00 3.710787e-04 < Atom coordinates: 3 H -6.954902e-01 -9.806890e-01 -1.739737e+00 -3.680376e-01 -5.189583e-01 -9.206289e-01 < Atom coordinates: 4 H -6.990807e-01 -9.812559e-01 1.702589e+00 -3.699376e-01 -5.192583e-01 9.009711e-01 < Atom coordinates: 5 H 3.496182e+00 8.986313e-01 -1.667799e+00 1.850100e+00 4.755352e-01 -8.825614e-01 < Atom coordinates: 6 H 3.458317e+00 9.931300e-01 1.718462e+00 1.830062e+00 5.255417e-01 9.093711e-01 < Atom coordinates: 7 H 3.515009e+00 -1.962591e+00 -1.188489e-03 1.860062e+00 -1.038558e+00 -6.289213e-04 > Atom coordinates: 0 C 1.726483e-03 3.828884e-02 1.023135e-03 9.136155e-04 2.026158e-02 5.414196e-04 > Atom coordinates: 1 C 2.824599e+00 -2.785157e-02 4.802587e-03 1.494714e+00 -1.473842e-02 2.541420e-03 > Atom coordinates: 2 H -6.596777e-01 1.967888e+00 2.912861e-03 -3.490864e-01 1.041362e+00 1.541420e-03 > Atom coordinates: 3 H -6.938817e-01 -9.831081e-01 -1.737525e+00 -3.671864e-01 -5.202384e-01 -9.194586e-01 > Atom coordinates: 4 H -7.160905e-01 -9.951642e-01 1.622340e+00 -3.789388e-01 -5.266182e-01 8.585053e-01 > Atom coordinates: 5 H 3.501310e+00 9.831519e-01 -1.701053e+00 1.852814e+00 5.202616e-01 -9.001586e-01 > Atom coordinates: 6 H 3.427024e+00 9.874491e-01 1.772603e+00 1.813503e+00 5.225355e-01 9.380212e-01 > Atom coordinates: 7 H 3.516617e+00 -1.965010e+00 1.023135e-03 1.860914e+00 -1.039838e+00 5.414196e-04 < Energy of MO: 0 occ -1.269293e+00 -3.453949e+01 < Energy of MO: 1 occ -8.297112e-01 -2.257777e+01 < Energy of MO: 2 occ -5.666672e-01 -1.541992e+01 < Energy of MO: 3 occ -5.640918e-01 -1.534984e+01 < Energy of MO: 4 occ -4.996845e-01 -1.359722e+01 < Energy of MO: 5 occ -4.420741e-01 -1.202954e+01 < Energy of MO: 6 occ -4.381067e-01 -1.192159e+01 < Energy of MO: 7 unocc 1.457831e-01 3.966993e+00 < Energy of MO: 8 unocc 1.480118e-01 4.027638e+00 < Energy of MO: 9 unocc 1.506276e-01 4.098819e+00 < Energy of MO: 10 unocc 1.551598e-01 4.222148e+00 < Energy of MO: 11 unocc 1.739130e-01 4.732453e+00 < Energy of MO: 12 unocc 1.802438e-01 4.904722e+00 < Energy of MO: 13 unocc 1.836537e-01 4.997511e+00 > Energy of MO: 0 occ -3.485948e+00 -9.485823e+01 > Energy of MO: 1 occ -3.045338e+00 -8.286852e+01 > Energy of MO: 2 occ -2.765654e+00 -7.525787e+01 > Energy of MO: 3 occ -2.763433e+00 -7.519745e+01 > Energy of MO: 4 occ -2.667620e+00 -7.259021e+01 > Energy of MO: 5 occ -2.609859e+00 -7.101845e+01 > Energy of MO: 6 occ -2.548502e+00 -6.934884e+01 > Energy of MO: 7 unocc -2.486641e+00 -6.766548e+01 > Energy of MO: 8 unocc -2.464155e+00 -6.705359e+01 > Energy of MO: 9 unocc -2.462701e+00 -6.701405e+01 > Energy of MO: 10 unocc -2.396532e+00 -6.521347e+01 > Energy of MO: 11 unocc -2.059383e+00 -5.603910e+01 > Energy of MO: 12 unocc -2.000129e+00 -5.442671e+01 > Energy of MO: 13 unocc -1.981529e+00 -5.392059e+01 < Electronic energy(SCF): -1.212795e+01 -3.300209e+02 > Electronic energy(SCF): 3.962440e+00 1.078244e+02 < Core repulsion energy: 2.188459e+01 5.955148e+02 > Core repulsion energy: 2.187367e+01 5.952177e+02 < Empirical van der Waals correction: -1.831793e-03 -4.984601e-02 > Empirical van der Waals correction: -1.826826e-03 -4.971086e-02 < Total Dipole moment(SCF): -7.120117e-02 -2.112740e-02 1.872389e-02 7.659345e-02 -1.809753e-01 -5.370052e-02 4.759138e-02 1.946812e-01 > Total Dipole moment(SCF): 6.715396e+00 -1.588733e-01 -1.558894e-02 6.717293e+00 1.706884e+01 -4.038156e-01 -3.962314e-02 1.707366e+01 < Electronic Dipole moment(SCF): -5.042263e-02 3.509052e-02 2.732469e-02 6.723411e-02 -1.281616e-01 8.919123e-02 6.945246e-02 1.708921e-01 > Electronic Dipole moment(SCF): 6.749046e+00 -1.523063e-01 5.985690e-03 6.750767e+00 1.715437e+01 -3.871240e-01 1.521411e-02 1.715874e+01 < Core Dipole moment: -2.077854e-02 -5.621793e-02 -8.600808e-03 6.054896e-02 -5.281379e-02 -1.428917e-01 -2.186108e-02 1.539001e-01 > Core Dipole moment: -3.365013e-02 -6.566979e-03 -2.157463e-02 4.050829e-02 -8.553012e-02 -1.669160e-02 -5.483725e-02 1.029618e-01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.165800e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.148723e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 4.161294e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 3.660298e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 3.771632e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 3.671011e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 3.903540e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 3.977455e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -7.514964e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.534711e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Core repulsion: 2.188459e+01 5.955148e+02 < VdW correction: -1.831793e-03 -4.984601e-02 > Core repulsion: 2.187415e+01 5.952307e+02 > VdW correction: -1.842508e-03 -5.013759e-02 < (inc. core rep. and vdW): -1.212795e+01 -3.300209e+02 > (inc. core rep. and vdW): 3.919335e+00 1.066514e+02 < Atom coordinates: 0 C -4.361129e-04 4.062786e-02 -3.499568e-04 -2.307810e-04 2.149934e-02 -1.851892e-04 < Atom coordinates: 1 C 2.822437e+00 -2.551255e-02 3.429496e-03 1.493569e+00 -1.350066e-02 1.814811e-03 < Atom coordinates: 2 H -6.618403e-01 1.970227e+00 1.539769e-03 -3.502308e-01 1.042599e+00 8.148108e-04 < Atom coordinates: 3 H -6.960443e-01 -9.807691e-01 -1.738898e+00 -3.683308e-01 -5.190007e-01 -9.201852e-01 < Atom coordinates: 4 H -6.996348e-01 -9.813360e-01 1.703427e+00 -3.702308e-01 -5.193007e-01 9.014148e-01 < Atom coordinates: 5 H 3.512162e+00 9.009419e-01 -1.691983e+00 1.858556e+00 4.767579e-01 -8.953590e-01 < Atom coordinates: 6 H 3.457763e+00 9.930498e-01 1.719301e+00 1.829769e+00 5.254993e-01 9.098148e-01 < Atom coordinates: 7 H 3.514455e+00 -1.962671e+00 -3.499568e-04 1.859769e+00 -1.038601e+00 -1.851892e-04 > Atom coordinates: 0 C 1.726483e-03 3.828884e-02 1.023135e-03 9.136155e-04 2.026158e-02 5.414196e-04 > Atom coordinates: 1 C 2.824599e+00 -2.785157e-02 4.802587e-03 1.494714e+00 -1.473842e-02 2.541420e-03 > Atom coordinates: 2 H -6.596777e-01 1.967888e+00 2.912861e-03 -3.490864e-01 1.041362e+00 1.541420e-03 > Atom coordinates: 3 H -6.938817e-01 -9.831081e-01 -1.737525e+00 -3.671864e-01 -5.202384e-01 -9.194586e-01 > Atom coordinates: 4 H -7.160905e-01 -9.951642e-01 1.622340e+00 -3.789388e-01 -5.266182e-01 8.585053e-01 > Atom coordinates: 5 H 3.501310e+00 9.831519e-01 -1.701053e+00 1.852814e+00 5.202616e-01 -9.001586e-01 > Atom coordinates: 6 H 3.427024e+00 9.874491e-01 1.772603e+00 1.813503e+00 5.225355e-01 9.380212e-01 > Atom coordinates: 7 H 3.516617e+00 -1.965010e+00 1.023135e-03 1.860914e+00 -1.039838e+00 5.414196e-04 MPI processes: 2 MKL_NUM_THREADS:4 OMP_NUM_THREADS:2 command: mpirun -np 2 ../src/molds c2h6_pm3_vdw_MC.in > temp.dat command: diff c2h6_pm3_vdw_MC.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < Energy of MO: 0 occ -1.267346e+00 -3.448652e+01 < Energy of MO: 1 occ -8.274441e-01 -2.251608e+01 < Energy of MO: 2 occ -5.676823e-01 -1.544755e+01 < Energy of MO: 3 occ -5.623206e-01 -1.530165e+01 < Energy of MO: 4 occ -4.990213e-01 -1.357917e+01 < Energy of MO: 5 occ -4.428108e-01 -1.204959e+01 < Energy of MO: 6 occ -4.364713e-01 -1.187708e+01 < Energy of MO: 7 unocc 1.458240e-01 3.968104e+00 < Energy of MO: 8 unocc 1.466731e-01 3.991211e+00 < Energy of MO: 9 unocc 1.509548e-01 4.107723e+00 < Energy of MO: 10 unocc 1.540652e-01 4.192360e+00 < Energy of MO: 11 unocc 1.736394e-01 4.725006e+00 < Energy of MO: 12 unocc 1.783150e-01 4.852237e+00 < Energy of MO: 13 unocc 1.840269e-01 5.007667e+00 > Energy of MO: 0 occ -3.510045e+00 -9.551394e+01 > Energy of MO: 1 occ -3.065410e+00 -8.341473e+01 > Energy of MO: 2 occ -2.785450e+00 -7.579655e+01 > Energy of MO: 3 occ -2.783610e+00 -7.574649e+01 > Energy of MO: 4 occ -2.689211e+00 -7.317775e+01 > Energy of MO: 5 occ -2.630753e+00 -7.158701e+01 > Energy of MO: 6 occ -2.562924e+00 -6.974127e+01 > Energy of MO: 7 unocc -2.502274e+00 -6.809087e+01 > Energy of MO: 8 unocc -2.483355e+00 -6.757607e+01 > Energy of MO: 9 unocc -2.481353e+00 -6.752159e+01 > Energy of MO: 10 unocc -2.419834e+00 -6.584756e+01 > Energy of MO: 11 unocc -2.080647e+00 -5.661773e+01 > Energy of MO: 12 unocc -2.024323e+00 -5.508507e+01 > Energy of MO: 13 unocc -2.005299e+00 -5.456740e+01 < Electronic energy(SCF): -1.212780e+01 -3.300168e+02 > Electronic energy(SCF): 4.142189e+00 1.127156e+02 < Total Dipole moment(SCF): -1.756247e-02 -3.270272e-02 -1.363573e-02 3.954543e-02 -4.463936e-02 -8.312204e-02 -3.465858e-02 1.005145e-01 > Total Dipole moment(SCF): 6.569508e+00 -1.642166e-01 -1.821230e-02 6.571585e+00 1.669803e+01 -4.173971e-01 -4.629105e-02 1.670331e+01 < Electronic Dipole moment(SCF): 1.012444e-02 -2.136713e-02 5.086683e-04 2.364989e-02 2.573377e-02 -5.430985e-02 1.292906e-03 6.011205e-02 > Electronic Dipole moment(SCF): 6.597195e+00 -1.528810e-01 -4.067894e-03 6.598967e+00 1.676840e+01 -3.885849e-01 -1.033956e-02 1.677291e+01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.174044e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.159704e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 4.160154e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 3.677095e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 3.744781e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 3.752872e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 3.744436e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 4.258139e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -6.642274e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.524534e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < (inc. core rep. and vdW): -1.212780e+01 -3.300168e+02 > (inc. core rep. and vdW): 4.142189e+00 1.127156e+02 < Energy of MO: 0 occ -1.270923e+00 -3.458385e+01 < Energy of MO: 1 occ -8.305417e-01 -2.260037e+01 < Energy of MO: 2 occ -5.669559e-01 -1.542778e+01 < Energy of MO: 3 occ -5.648142e-01 -1.536950e+01 < Energy of MO: 4 occ -4.996473e-01 -1.359620e+01 < Energy of MO: 5 occ -4.425299e-01 -1.204195e+01 < Energy of MO: 6 occ -4.384160e-01 -1.193000e+01 < Energy of MO: 7 unocc 1.457715e-01 3.966677e+00 < Energy of MO: 8 unocc 1.483982e-01 4.038153e+00 < Energy of MO: 9 unocc 1.508288e-01 4.104294e+00 < Energy of MO: 10 unocc 1.560210e-01 4.245581e+00 < Energy of MO: 11 unocc 1.738398e-01 4.730459e+00 < Energy of MO: 12 unocc 1.808359e-01 4.920834e+00 < Energy of MO: 13 unocc 1.839963e-01 5.006834e+00 > Energy of MO: 0 occ -3.536667e+00 -9.623838e+01 > Energy of MO: 1 occ -3.087485e+00 -8.401543e+01 > Energy of MO: 2 occ -2.807666e+00 -7.640108e+01 > Energy of MO: 3 occ -2.801162e+00 -7.622410e+01 > Energy of MO: 4 occ -2.710865e+00 -7.376698e+01 > Energy of MO: 5 occ -2.652649e+00 -7.218283e+01 > Energy of MO: 6 occ -2.580907e+00 -7.023061e+01 > Energy of MO: 7 unocc -2.518803e+00 -6.854067e+01 > Energy of MO: 8 unocc -2.504984e+00 -6.816463e+01 > Energy of MO: 9 unocc -2.498964e+00 -6.800083e+01 > Energy of MO: 10 unocc -2.441798e+00 -6.644523e+01 > Energy of MO: 11 unocc -2.103187e+00 -5.723110e+01 > Energy of MO: 12 unocc -2.047859e+00 -5.572552e+01 > Energy of MO: 13 unocc -2.027243e+00 -5.516454e+01 < Electronic energy(SCF): -1.212759e+01 -3.300111e+02 > Electronic energy(SCF): 4.322411e+00 1.176197e+02 < Total Dipole moment(SCF): -9.516280e-02 -3.236123e-02 3.185552e-02 1.054418e-01 -2.418798e-01 -8.225406e-02 8.096867e-02 2.680065e-01 > Total Dipole moment(SCF): 6.398106e+00 -2.343986e-01 4.336919e-02 6.402545e+00 1.626237e+01 -5.957819e-01 1.102335e-01 1.627365e+01 < Electronic Dipole moment(SCF): -6.560722e-02 2.512578e-02 2.717331e-02 7.532597e-02 -1.667570e-01 6.386337e-02 6.906768e-02 1.914596e-01 > Electronic Dipole moment(SCF): 6.427661e+00 -1.769116e-01 3.868698e-02 6.430212e+00 1.633749e+01 -4.496645e-01 9.833252e-02 1.634397e+01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.169490e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.140277e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 4.161543e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 3.663331e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 3.767790e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 3.616478e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 3.876352e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 4.012179e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -5.829581e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.504221e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Core repulsion: 2.190779e+01 5.961461e+02 < VdW correction: -1.835719e-03 -4.995287e-02 > Core repulsion: 2.185489e+01 5.947066e+02 > VdW correction: -1.839038e-03 -5.004318e-02 < (inc. core rep. and vdW): -1.212759e+01 -3.300111e+02 > (inc. core rep. and vdW): 4.142189e+00 1.127156e+02 < Atom coordinates: 0 C 1.179654e-04 4.070798e-02 -1.188489e-03 6.242460e-05 2.154173e-02 -6.289213e-04 < Atom coordinates: 1 C 2.822991e+00 -2.543244e-02 2.590963e-03 1.493862e+00 -1.345827e-02 1.371079e-03 < Atom coordinates: 2 H -6.612862e-01 1.970307e+00 7.012371e-04 -3.499376e-01 1.042642e+00 3.710787e-04 < Atom coordinates: 3 H -6.954902e-01 -9.806890e-01 -1.739737e+00 -3.680376e-01 -5.189583e-01 -9.206289e-01 < Atom coordinates: 4 H -6.990807e-01 -9.812559e-01 1.702589e+00 -3.699376e-01 -5.192583e-01 9.009711e-01 < Atom coordinates: 5 H 3.496182e+00 8.986313e-01 -1.667799e+00 1.850100e+00 4.755352e-01 -8.825614e-01 < Atom coordinates: 6 H 3.458317e+00 9.931300e-01 1.718462e+00 1.830062e+00 5.255417e-01 9.093711e-01 < Atom coordinates: 7 H 3.515009e+00 -1.962591e+00 -1.188489e-03 1.860062e+00 -1.038558e+00 -6.289213e-04 > Atom coordinates: 0 C 0.000000e+00 3.779452e-02 0.000000e+00 0.000000e+00 2.000000e-02 0.000000e+00 > Atom coordinates: 1 C 2.822873e+00 -2.834589e-02 3.779452e-03 1.493800e+00 -1.500000e-02 2.000000e-03 > Atom coordinates: 2 H -6.614042e-01 1.967394e+00 1.889726e-03 -3.500000e-01 1.041100e+00 1.000000e-03 > Atom coordinates: 3 H -6.956082e-01 -9.836025e-01 -1.738548e+00 -3.681000e-01 -5.205000e-01 -9.200000e-01 > Atom coordinates: 4 H -6.991987e-01 -9.841694e-01 1.703777e+00 -3.700000e-01 -5.208000e-01 9.016000e-01 > Atom coordinates: 5 H 3.499584e+00 9.826576e-01 -1.702076e+00 1.851900e+00 5.200000e-01 -9.007000e-01 > Atom coordinates: 6 H 3.458199e+00 9.902165e-01 1.719651e+00 1.830000e+00 5.240000e-01 9.100000e-01 > Atom coordinates: 7 H 3.514891e+00 -1.965504e+00 0.000000e+00 1.860000e+00 -1.040100e+00 0.000000e+00 < Energy of MO: 0 occ -1.269825e+00 -3.455397e+01 < Energy of MO: 1 occ -8.285863e-01 -2.254716e+01 < Energy of MO: 2 occ -5.663729e-01 -1.541191e+01 < Energy of MO: 3 occ -5.653717e-01 -1.538467e+01 < Energy of MO: 4 occ -4.989722e-01 -1.357783e+01 < Energy of MO: 5 occ -4.421119e-01 -1.203057e+01 < Energy of MO: 6 occ -4.378590e-01 -1.191485e+01 < Energy of MO: 7 unocc 1.453597e-01 3.955471e+00 < Energy of MO: 8 unocc 1.478249e-01 4.022552e+00 < Energy of MO: 9 unocc 1.508733e-01 4.105504e+00 < Energy of MO: 10 unocc 1.548085e-01 4.212587e+00 < Energy of MO: 11 unocc 1.732411e-01 4.714168e+00 < Energy of MO: 12 unocc 1.806441e-01 4.915616e+00 < Energy of MO: 13 unocc 1.839025e-01 5.004282e+00 > Energy of MO: 0 occ -3.497052e+00 -9.516038e+01 > Energy of MO: 1 occ -3.053191e+00 -8.308223e+01 > Energy of MO: 2 occ -2.775556e+00 -7.552733e+01 > Energy of MO: 3 occ -2.773839e+00 -7.548061e+01 > Energy of MO: 4 occ -2.677510e+00 -7.285934e+01 > Energy of MO: 5 occ -2.619512e+00 -7.128112e+01 > Energy of MO: 6 occ -2.554169e+00 -6.950303e+01 > Energy of MO: 7 unocc -2.493863e+00 -6.786200e+01 > Energy of MO: 8 unocc -2.472863e+00 -6.729057e+01 > Energy of MO: 9 unocc -2.471504e+00 -6.725360e+01 > Energy of MO: 10 unocc -2.408741e+00 -6.554570e+01 > Energy of MO: 11 unocc -2.069090e+00 -5.630326e+01 > Energy of MO: 12 unocc -2.012355e+00 -5.475940e+01 > Energy of MO: 13 unocc -1.993471e+00 -5.424554e+01 < Electronic energy(SCF): -1.212678e+01 -3.299892e+02 > Electronic energy(SCF): 4.048558e+00 1.101678e+02 < Core repulsion energy: 2.189056e+01 5.956771e+02 > Core repulsion energy: 2.183771e+01 5.942391e+02 < Empirical van der Waals correction: -1.849242e-03 -5.032083e-02 > Empirical van der Waals correction: -1.853147e-03 -5.042710e-02 < Total Dipole moment(SCF): -4.878641e-02 -1.636788e-02 3.994702e-02 6.514434e-02 -1.240027e-01 -4.160300e-02 1.015352e-01 1.655804e-01 > Total Dipole moment(SCF): 6.641369e+00 -1.593613e-01 3.157908e-02 6.643356e+00 1.688068e+01 -4.050561e-01 8.026604e-02 1.688573e+01 < Electronic Dipole moment(SCF): -1.765373e-03 4.285062e-02 7.698524e-03 4.357246e-02 -4.487132e-03 1.089154e-01 1.956770e-02 1.107502e-01 > Electronic Dipole moment(SCF): 6.686521e+00 -1.462942e-01 1.815720e-02 6.688146e+00 1.699545e+01 -3.718429e-01 4.615101e-02 1.699958e+01 < Core Dipole moment: -4.702103e-02 -5.921850e-02 3.224849e-02 8.220568e-02 -1.195156e-01 -1.505184e-01 8.196751e-02 2.089460e-01 > Core Dipole moment: -4.515237e-02 -1.306707e-02 1.342188e-02 4.888386e-02 -1.147659e-01 -3.321319e-02 3.411503e-02 1.242504e-01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.182050e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.149962e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 4.175410e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 3.624554e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 3.772826e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 3.790192e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 3.956620e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 4.000514e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -7.102100e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.536237e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Core repulsion: 2.190779e+01 5.961461e+02 < VdW correction: -1.835719e-03 -4.995287e-02 > Core repulsion: 2.183771e+01 5.942391e+02 > VdW correction: -1.853147e-03 -5.042710e-02 < (inc. core rep. and vdW): -1.212759e+01 -3.300111e+02 > (inc. core rep. and vdW): 4.048558e+00 1.101678e+02 < Atom coordinates: 0 C 1.179654e-04 4.070798e-02 -1.188489e-03 6.242460e-05 2.154173e-02 -6.289213e-04 < Atom coordinates: 1 C 2.822991e+00 -2.543244e-02 2.590963e-03 1.493862e+00 -1.345827e-02 1.371079e-03 < Atom coordinates: 2 H -6.612862e-01 1.970307e+00 7.012371e-04 -3.499376e-01 1.042642e+00 3.710787e-04 < Atom coordinates: 3 H -6.954902e-01 -9.806890e-01 -1.739737e+00 -3.680376e-01 -5.189583e-01 -9.206289e-01 < Atom coordinates: 4 H -6.990807e-01 -9.812559e-01 1.702589e+00 -3.699376e-01 -5.192583e-01 9.009711e-01 < Atom coordinates: 5 H 3.496182e+00 8.986313e-01 -1.667799e+00 1.850100e+00 4.755352e-01 -8.825614e-01 < Atom coordinates: 6 H 3.458317e+00 9.931300e-01 1.718462e+00 1.830062e+00 5.255417e-01 9.093711e-01 < Atom coordinates: 7 H 3.515009e+00 -1.962591e+00 -1.188489e-03 1.860062e+00 -1.038558e+00 -6.289213e-04 > Atom coordinates: 0 C 1.102562e-03 3.790383e-02 -1.740208e-03 5.834506e-04 2.005784e-02 -9.208787e-04 > Atom coordinates: 1 C 2.823976e+00 -2.823659e-02 2.039244e-03 1.494383e+00 -1.494216e-02 1.079121e-03 > Atom coordinates: 2 H -6.603016e-01 1.967503e+00 1.495177e-04 -3.494165e-01 1.041158e+00 7.912134e-05 > Atom coordinates: 3 H -6.945056e-01 -9.834932e-01 -1.740288e+00 -3.675165e-01 -5.204422e-01 -9.209209e-01 > Atom coordinates: 4 H -6.980961e-01 -9.840601e-01 1.702037e+00 -3.694165e-01 -5.207422e-01 9.006791e-01 > Atom coordinates: 5 H 3.500686e+00 9.827669e-01 -1.703817e+00 1.852483e+00 5.200578e-01 -9.016209e-01 > Atom coordinates: 6 H 3.426400e+00 9.870640e-01 1.769840e+00 1.813173e+00 5.223318e-01 9.365589e-01 > Atom coordinates: 7 H 3.515993e+00 -1.965395e+00 -1.740208e-03 1.860583e+00 -1.040042e+00 -9.208787e-04 < Energy of MO: 0 occ -1.267163e+00 -3.448155e+01 < Energy of MO: 1 occ -8.273984e-01 -2.251484e+01 < Energy of MO: 2 occ -5.672060e-01 -1.543458e+01 < Energy of MO: 3 occ -5.623284e-01 -1.530186e+01 < Energy of MO: 4 occ -4.992229e-01 -1.358466e+01 < Energy of MO: 5 occ -4.426537e-01 -1.204532e+01 < Energy of MO: 6 occ -4.357286e-01 -1.185687e+01 < Energy of MO: 7 unocc 1.407026e-01 3.828743e+00 < Energy of MO: 8 unocc 1.478798e-01 4.024046e+00 < Energy of MO: 9 unocc 1.506241e-01 4.098724e+00 < Energy of MO: 10 unocc 1.551403e-01 4.221617e+00 < Energy of MO: 11 unocc 1.738838e-01 4.731657e+00 < Energy of MO: 12 unocc 1.793866e-01 4.881397e+00 < Energy of MO: 13 unocc 1.842203e-01 5.012930e+00 > Energy of MO: 0 occ -3.480780e+00 -9.471759e+01 > Energy of MO: 1 occ -3.039041e+00 -8.269716e+01 > Energy of MO: 2 occ -2.761135e+00 -7.513492e+01 > Energy of MO: 3 occ -2.760091e+00 -7.510651e+01 > Energy of MO: 4 occ -2.662147e+00 -7.244129e+01 > Energy of MO: 5 occ -2.604947e+00 -7.088479e+01 > Energy of MO: 6 occ -2.544835e+00 -6.924904e+01 > Energy of MO: 7 unocc -2.482971e+00 -6.756561e+01 > Energy of MO: 8 unocc -2.459719e+00 -6.693290e+01 > Energy of MO: 9 unocc -2.458182e+00 -6.689106e+01 > Energy of MO: 10 unocc -2.391543e+00 -6.507772e+01 > Energy of MO: 11 unocc -2.054372e+00 -5.590276e+01 > Energy of MO: 12 unocc -1.995016e+00 -5.428758e+01 > Energy of MO: 13 unocc -1.975366e+00 -5.375288e+01 < Electronic energy(SCF): -1.212499e+01 -3.299404e+02 > Electronic energy(SCF): 3.919335e+00 1.066514e+02 < Core repulsion energy: 2.184911e+01 5.945493e+02 > Core repulsion energy: 2.187415e+01 5.952307e+02 < Empirical van der Waals correction: -1.841313e-03 -5.010508e-02 > Empirical van der Waals correction: -1.842508e-03 -5.013759e-02 < Total Dipole moment(SCF): -1.820808e-01 -4.350650e-02 -1.929087e-02 1.881977e-01 -4.628033e-01 -1.105825e-01 -4.903251e-02 4.783509e-01 > Total Dipole moment(SCF): 6.735856e+00 -1.812527e-01 -3.278114e-02 6.738374e+00 1.712084e+01 -4.606985e-01 -8.332137e-02 1.712724e+01 < Electronic Dipole moment(SCF): -1.464263e-01 5.775406e-02 5.722077e-04 1.574056e-01 -3.721785e-01 1.467962e-01 1.454407e-03 4.000851e-01 > Electronic Dipole moment(SCF): 6.790892e+00 -1.620867e-01 -2.429472e-03 6.792827e+00 1.726073e+01 -4.119833e-01 -6.175103e-03 1.726565e+01 < Core Dipole moment: -3.565454e-02 -1.012606e-01 -1.986308e-02 1.091764e-01 -9.062481e-02 -2.573787e-01 -5.048692e-02 2.774988e-01 > Core Dipole moment: -5.503578e-02 -1.916603e-02 -3.035167e-02 6.570766e-02 -1.398870e-01 -4.871520e-02 -7.714626e-02 1.670123e-01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.178326e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.143991e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 4.343771e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 3.702581e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 3.668460e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 3.632136e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 3.860356e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 4.015868e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -7.751333e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.540692e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Core repulsion: 2.190779e+01 5.961461e+02 < VdW correction: -1.835719e-03 -4.995287e-02 > Core repulsion: 2.187415e+01 5.952307e+02 > VdW correction: -1.842508e-03 -5.013759e-02 < (inc. core rep. and vdW): -1.212759e+01 -3.300111e+02 > (inc. core rep. and vdW): 3.919335e+00 1.066514e+02 < Atom coordinates: 0 C 1.179654e-04 4.070798e-02 -1.188489e-03 6.242460e-05 2.154173e-02 -6.289213e-04 < Atom coordinates: 1 C 2.822991e+00 -2.543244e-02 2.590963e-03 1.493862e+00 -1.345827e-02 1.371079e-03 < Atom coordinates: 2 H -6.612862e-01 1.970307e+00 7.012371e-04 -3.499376e-01 1.042642e+00 3.710787e-04 < Atom coordinates: 3 H -6.954902e-01 -9.806890e-01 -1.739737e+00 -3.680376e-01 -5.189583e-01 -9.206289e-01 < Atom coordinates: 4 H -6.990807e-01 -9.812559e-01 1.702589e+00 -3.699376e-01 -5.192583e-01 9.009711e-01 < Atom coordinates: 5 H 3.496182e+00 8.986313e-01 -1.667799e+00 1.850100e+00 4.755352e-01 -8.825614e-01 < Atom coordinates: 6 H 3.458317e+00 9.931300e-01 1.718462e+00 1.830062e+00 5.255417e-01 9.093711e-01 < Atom coordinates: 7 H 3.515009e+00 -1.962591e+00 -1.188489e-03 1.860062e+00 -1.038558e+00 -6.289213e-04 > Atom coordinates: 0 C 1.726483e-03 3.828884e-02 1.023135e-03 9.136155e-04 2.026158e-02 5.414196e-04 > Atom coordinates: 1 C 2.824599e+00 -2.785157e-02 4.802587e-03 1.494714e+00 -1.473842e-02 2.541420e-03 > Atom coordinates: 2 H -6.596777e-01 1.967888e+00 2.912861e-03 -3.490864e-01 1.041362e+00 1.541420e-03 > Atom coordinates: 3 H -6.938817e-01 -9.831081e-01 -1.737525e+00 -3.671864e-01 -5.202384e-01 -9.194586e-01 > Atom coordinates: 4 H -7.160905e-01 -9.951642e-01 1.622340e+00 -3.789388e-01 -5.266182e-01 8.585053e-01 > Atom coordinates: 5 H 3.501310e+00 9.831519e-01 -1.701053e+00 1.852814e+00 5.202616e-01 -9.001586e-01 > Atom coordinates: 6 H 3.427024e+00 9.874491e-01 1.772603e+00 1.813503e+00 5.225355e-01 9.380212e-01 > Atom coordinates: 7 H 3.516617e+00 -1.965010e+00 1.023135e-03 1.860914e+00 -1.039838e+00 5.414196e-04 < Energy of MO: 0 occ -1.265566e+00 -3.443808e+01 < Energy of MO: 1 occ -8.269457e-01 -2.250252e+01 < Energy of MO: 2 occ -5.664344e-01 -1.541359e+01 < Energy of MO: 3 occ -5.618235e-01 -1.528812e+01 < Energy of MO: 4 occ -4.993953e-01 -1.358935e+01 < Energy of MO: 5 occ -4.415345e-01 -1.201486e+01 < Energy of MO: 6 occ -4.361762e-01 -1.186905e+01 < Energy of MO: 7 unocc 1.409821e-01 3.836348e+00 < Energy of MO: 8 unocc 1.461115e-01 3.975928e+00 < Energy of MO: 9 unocc 1.499630e-01 4.080732e+00 < Energy of MO: 10 unocc 1.560123e-01 4.245345e+00 < Energy of MO: 11 unocc 1.730921e-01 4.710112e+00 < Energy of MO: 12 unocc 1.800516e-01 4.899494e+00 < Energy of MO: 13 unocc 1.834913e-01 4.993092e+00 > Energy of MO: 0 occ -3.496415e+00 -9.514305e+01 > Energy of MO: 1 occ -3.052460e+00 -8.306234e+01 > Energy of MO: 2 occ -2.773687e+00 -7.547646e+01 > Energy of MO: 3 occ -2.772786e+00 -7.545194e+01 > Energy of MO: 4 occ -2.675349e+00 -7.280052e+01 > Energy of MO: 5 occ -2.619952e+00 -7.129309e+01 > Energy of MO: 6 occ -2.554245e+00 -6.950510e+01 > Energy of MO: 7 unocc -2.493923e+00 -6.786364e+01 > Energy of MO: 8 unocc -2.471759e+00 -6.726052e+01 > Energy of MO: 9 unocc -2.469238e+00 -6.719193e+01 > Energy of MO: 10 unocc -2.403915e+00 -6.541438e+01 > Energy of MO: 11 unocc -2.066936e+00 -5.624463e+01 > Energy of MO: 12 unocc -2.005169e+00 -5.456386e+01 > Energy of MO: 13 unocc -2.003906e+00 -5.452950e+01 < Electronic energy(SCF): -1.212488e+01 -3.299374e+02 > Electronic energy(SCF): 4.039698e+00 1.099267e+02 < Core repulsion energy: 2.182517e+01 5.938980e+02 > Core repulsion energy: 2.190796e+01 5.961506e+02 < Empirical van der Waals correction: -1.830324e-03 -4.980606e-02 > Empirical van der Waals correction: -1.865044e-03 -5.075083e-02 < Total Dipole moment(SCF): -1.988183e-01 -6.746960e-02 8.942222e-02 2.282043e-01 -5.053459e-01 -1.714907e-01 2.272886e-01 5.800376e-01 > Total Dipole moment(SCF): 6.746283e+00 -1.613276e-01 -1.333200e-02 6.748225e+00 1.714734e+01 -4.100538e-01 -3.388656e-02 1.715228e+01 < Electronic Dipole moment(SCF): -1.442042e-01 1.273799e-02 3.881308e-02 1.498785e-01 -3.665306e-01 3.237675e-02 9.865304e-02 3.809532e-01 > Electronic Dipole moment(SCF): 6.756124e+00 -1.421992e-01 4.207824e-02 6.757752e+00 1.717236e+01 -3.614343e-01 1.069522e-01 1.717649e+01 < Core Dipole moment: -5.461415e-02 -8.020759e-02 5.060913e-02 1.094406e-01 -1.388153e-01 -2.038674e-01 1.286356e-01 2.781703e-01 > Core Dipole moment: -9.840996e-03 -1.912840e-02 -5.541024e-02 5.943934e-02 -2.501332e-02 -4.861954e-02 -1.408388e-01 1.510798e-01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.180522e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.135101e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 4.140258e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 3.684584e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 3.809304e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 3.623675e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 3.881105e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 4.017307e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -7.419312e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.545003e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Core repulsion: 2.190779e+01 5.961461e+02 < VdW correction: -1.835719e-03 -4.995287e-02 > Core repulsion: 2.187415e+01 5.952307e+02 > VdW correction: -1.842508e-03 -5.013759e-02 < (inc. core rep. and vdW): -1.212759e+01 -3.300111e+02 > (inc. core rep. and vdW): 3.919335e+00 1.066514e+02 < Atom coordinates: 0 C 1.179654e-04 4.070798e-02 -1.188489e-03 6.242460e-05 2.154173e-02 -6.289213e-04 < Atom coordinates: 1 C 2.822991e+00 -2.543244e-02 2.590963e-03 1.493862e+00 -1.345827e-02 1.371079e-03 < Atom coordinates: 2 H -6.612862e-01 1.970307e+00 7.012371e-04 -3.499376e-01 1.042642e+00 3.710787e-04 < Atom coordinates: 3 H -6.954902e-01 -9.806890e-01 -1.739737e+00 -3.680376e-01 -5.189583e-01 -9.206289e-01 < Atom coordinates: 4 H -6.990807e-01 -9.812559e-01 1.702589e+00 -3.699376e-01 -5.192583e-01 9.009711e-01 < Atom coordinates: 5 H 3.496182e+00 8.986313e-01 -1.667799e+00 1.850100e+00 4.755352e-01 -8.825614e-01 < Atom coordinates: 6 H 3.458317e+00 9.931300e-01 1.718462e+00 1.830062e+00 5.255417e-01 9.093711e-01 < Atom coordinates: 7 H 3.515009e+00 -1.962591e+00 -1.188489e-03 1.860062e+00 -1.038558e+00 -6.289213e-04 > Atom coordinates: 0 C 1.726483e-03 3.828884e-02 1.023135e-03 9.136155e-04 2.026158e-02 5.414196e-04 > Atom coordinates: 1 C 2.824599e+00 -2.785157e-02 4.802587e-03 1.494714e+00 -1.473842e-02 2.541420e-03 > Atom coordinates: 2 H -6.596777e-01 1.967888e+00 2.912861e-03 -3.490864e-01 1.041362e+00 1.541420e-03 > Atom coordinates: 3 H -6.938817e-01 -9.831081e-01 -1.737525e+00 -3.671864e-01 -5.202384e-01 -9.194586e-01 > Atom coordinates: 4 H -7.160905e-01 -9.951642e-01 1.622340e+00 -3.789388e-01 -5.266182e-01 8.585053e-01 > Atom coordinates: 5 H 3.501310e+00 9.831519e-01 -1.701053e+00 1.852814e+00 5.202616e-01 -9.001586e-01 > Atom coordinates: 6 H 3.427024e+00 9.874491e-01 1.772603e+00 1.813503e+00 5.225355e-01 9.380212e-01 > Atom coordinates: 7 H 3.516617e+00 -1.965010e+00 1.023135e-03 1.860914e+00 -1.039838e+00 5.414196e-04 < Energy of MO: 0 occ -1.269293e+00 -3.453949e+01 < Energy of MO: 1 occ -8.297112e-01 -2.257777e+01 < Energy of MO: 2 occ -5.666672e-01 -1.541992e+01 < Energy of MO: 3 occ -5.640918e-01 -1.534984e+01 < Energy of MO: 4 occ -4.996845e-01 -1.359722e+01 < Energy of MO: 5 occ -4.420741e-01 -1.202954e+01 < Energy of MO: 6 occ -4.381067e-01 -1.192159e+01 < Energy of MO: 7 unocc 1.457831e-01 3.966993e+00 < Energy of MO: 8 unocc 1.480118e-01 4.027638e+00 < Energy of MO: 9 unocc 1.506276e-01 4.098819e+00 < Energy of MO: 10 unocc 1.551598e-01 4.222148e+00 < Energy of MO: 11 unocc 1.739130e-01 4.732453e+00 < Energy of MO: 12 unocc 1.802438e-01 4.904722e+00 < Energy of MO: 13 unocc 1.836537e-01 4.997511e+00 > Energy of MO: 0 occ -3.485948e+00 -9.485823e+01 > Energy of MO: 1 occ -3.045338e+00 -8.286852e+01 > Energy of MO: 2 occ -2.765654e+00 -7.525787e+01 > Energy of MO: 3 occ -2.763433e+00 -7.519745e+01 > Energy of MO: 4 occ -2.667620e+00 -7.259021e+01 > Energy of MO: 5 occ -2.609859e+00 -7.101845e+01 > Energy of MO: 6 occ -2.548502e+00 -6.934884e+01 > Energy of MO: 7 unocc -2.486641e+00 -6.766548e+01 > Energy of MO: 8 unocc -2.464155e+00 -6.705359e+01 > Energy of MO: 9 unocc -2.462701e+00 -6.701405e+01 > Energy of MO: 10 unocc -2.396532e+00 -6.521347e+01 > Energy of MO: 11 unocc -2.059383e+00 -5.603910e+01 > Energy of MO: 12 unocc -2.000129e+00 -5.442671e+01 > Energy of MO: 13 unocc -1.981529e+00 -5.392059e+01 < Electronic energy(SCF): -1.212795e+01 -3.300209e+02 > Electronic energy(SCF): 3.962440e+00 1.078244e+02 < Core repulsion energy: 2.188459e+01 5.955148e+02 > Core repulsion energy: 2.187367e+01 5.952177e+02 < Empirical van der Waals correction: -1.831793e-03 -4.984601e-02 > Empirical van der Waals correction: -1.826826e-03 -4.971086e-02 < Total Dipole moment(SCF): -7.120117e-02 -2.112740e-02 1.872389e-02 7.659345e-02 -1.809753e-01 -5.370052e-02 4.759138e-02 1.946812e-01 > Total Dipole moment(SCF): 6.715396e+00 -1.588733e-01 -1.558894e-02 6.717293e+00 1.706884e+01 -4.038156e-01 -3.962314e-02 1.707366e+01 < Electronic Dipole moment(SCF): -5.042263e-02 3.509052e-02 2.732469e-02 6.723411e-02 -1.281616e-01 8.919123e-02 6.945246e-02 1.708921e-01 > Electronic Dipole moment(SCF): 6.749046e+00 -1.523063e-01 5.985690e-03 6.750767e+00 1.715437e+01 -3.871240e-01 1.521411e-02 1.715874e+01 < Core Dipole moment: -2.077854e-02 -5.621793e-02 -8.600808e-03 6.054896e-02 -5.281379e-02 -1.428917e-01 -2.186108e-02 1.539001e-01 > Core Dipole moment: -3.365013e-02 -6.566979e-03 -2.157463e-02 4.050829e-02 -8.553012e-02 -1.669160e-02 -5.483725e-02 1.029618e-01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.165800e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.148723e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 4.161294e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 3.660298e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 3.771632e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 3.671011e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 3.903540e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 3.977455e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -7.514964e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 3.534711e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.000000e+00 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.000000e+00 < Core repulsion: 2.188459e+01 5.955148e+02 < VdW correction: -1.831793e-03 -4.984601e-02 > Core repulsion: 2.187415e+01 5.952307e+02 > VdW correction: -1.842508e-03 -5.013759e-02 < (inc. core rep. and vdW): -1.212795e+01 -3.300209e+02 > (inc. core rep. and vdW): 3.919335e+00 1.066514e+02 < Atom coordinates: 0 C -4.361129e-04 4.062786e-02 -3.499568e-04 -2.307810e-04 2.149934e-02 -1.851892e-04 < Atom coordinates: 1 C 2.822437e+00 -2.551255e-02 3.429496e-03 1.493569e+00 -1.350066e-02 1.814811e-03 < Atom coordinates: 2 H -6.618403e-01 1.970227e+00 1.539769e-03 -3.502308e-01 1.042599e+00 8.148108e-04 < Atom coordinates: 3 H -6.960443e-01 -9.807691e-01 -1.738898e+00 -3.683308e-01 -5.190007e-01 -9.201852e-01 < Atom coordinates: 4 H -6.996348e-01 -9.813360e-01 1.703427e+00 -3.702308e-01 -5.193007e-01 9.014148e-01 < Atom coordinates: 5 H 3.512162e+00 9.009419e-01 -1.691983e+00 1.858556e+00 4.767579e-01 -8.953590e-01 < Atom coordinates: 6 H 3.457763e+00 9.930498e-01 1.719301e+00 1.829769e+00 5.254993e-01 9.098148e-01 < Atom coordinates: 7 H 3.514455e+00 -1.962671e+00 -3.499568e-04 1.859769e+00 -1.038601e+00 -1.851892e-04 > Atom coordinates: 0 C 1.726483e-03 3.828884e-02 1.023135e-03 9.136155e-04 2.026158e-02 5.414196e-04 > Atom coordinates: 1 C 2.824599e+00 -2.785157e-02 4.802587e-03 1.494714e+00 -1.473842e-02 2.541420e-03 > Atom coordinates: 2 H -6.596777e-01 1.967888e+00 2.912861e-03 -3.490864e-01 1.041362e+00 1.541420e-03 > Atom coordinates: 3 H -6.938817e-01 -9.831081e-01 -1.737525e+00 -3.671864e-01 -5.202384e-01 -9.194586e-01 > Atom coordinates: 4 H -7.160905e-01 -9.951642e-01 1.622340e+00 -3.789388e-01 -5.266182e-01 8.585053e-01 > Atom coordinates: 5 H 3.501310e+00 9.831519e-01 -1.701053e+00 1.852814e+00 5.202616e-01 -9.001586e-01 > Atom coordinates: 6 H 3.427024e+00 9.874491e-01 1.772603e+00 1.813503e+00 5.225355e-01 9.380212e-01 > Atom coordinates: 7 H 3.516617e+00 -1.965010e+00 1.023135e-03 1.860914e+00 -1.039838e+00 5.414196e-04 ------------------------------------------- ---- Test of PM3/PDDG/HF/FREQUENCIES --- ------------------------------------------- >>> C2H6 H2O cluster <<< MPI processes: 1 MKL_NUM_THREADS:1 OMP_NUM_THREADS:1 command: ../src/molds < c2h6-h2o-cluster_pm3pddg_freq.in > temp.dat command: diff c2h6-h2o-cluster_pm3pddg_freq.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < < < < PM3/PDDG-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.387976e+00 -3.776906e+01 < Energy of MO: 1 occ -1.280239e+00 -3.483735e+01 < Energy of MO: 2 occ -8.856034e-01 -2.409869e+01 < Energy of MO: 3 occ -6.514673e-01 -1.772747e+01 < Energy of MO: 4 occ -5.941222e-01 -1.616702e+01 < Energy of MO: 5 occ -5.725736e-01 -1.558065e+01 < Energy of MO: 6 occ -5.321928e-01 -1.448182e+01 < Energy of MO: 7 occ -5.153275e-01 -1.402289e+01 < Energy of MO: 8 occ -4.584308e-01 -1.247464e+01 < Energy of MO: 9 occ -4.506845e-01 -1.226385e+01 < Energy of MO: 10 occ -4.503307e-01 -1.225422e+01 < Energy of MO: 11 unocc 1.195125e-01 3.252126e+00 < Energy of MO: 12 unocc 1.293829e-01 3.520717e+00 < Energy of MO: 13 unocc 1.483866e-01 4.037838e+00 < Energy of MO: 14 unocc 1.487107e-01 4.046657e+00 < Energy of MO: 15 unocc 1.642826e-01 4.470393e+00 < Energy of MO: 16 unocc 1.683903e-01 4.582169e+00 < Energy of MO: 17 unocc 1.782135e-01 4.849474e+00 < Energy of MO: 18 unocc 1.787551e-01 4.864212e+00 < Energy of MO: 19 unocc 2.109656e-01 5.740713e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -2.435583e+01 -6.627613e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 4.481923e+01 1.219603e+03 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -1.551839e+00 6.425579e+00 1.187710e+01 1.359271e+01 -3.944383e+00 1.633220e+01 3.018859e+01 3.454924e+01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): -1.584937e+00 7.634443e+00 1.418951e+01 1.619070e+01 -4.028509e+00 1.940482e+01 3.606614e+01 4.115267e+01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: 3.309780e-02 -1.208864e+00 -2.312406e+00 2.609534e+00 8.412623e-02 -3.072626e+00 -5.877550e+00 6.632775e+00 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.682794e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.595610e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.625424e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 9.532284e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.703561e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 9.303993e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.153211e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.296813e-02 < Mulliken charge(SCF): 0 8 O 6.000000e+00 -4.107243e-01 < Mulliken charge(SCF): 0 9 H 1.000000e+00 1.978409e-01 < Mulliken charge(SCF): 0 10 H 1.000000e+00 2.045709e-01 < < | normal frequencies | normalized normal mode ... < | i-th | [a.u.] | [cm-1] | [a.u.] in mass-weighted coordinates ... < Normal mode(mw): 6 1.392988e-04 3.057254e+01 -2.412775e-03 4.261852e-03 1.756452e-02 -1.552464e-03 9.839801e-02 -3.352613e-02 -2.909604e-02 -1.069741e-02 -3.057340e-01 -9.351555e-04 -2.769330e-01 1.680221e-01 2.751867e-02 2.667716e-01 1.683412e-01 -1.392501e-02 -3.054853e-02 -5.165568e-02 -1.427572e-03 9.555752e-02 -4.622330e-02 1.446246e-02 3.322737e-02 6.303059e-02 -8.149190e-03 -1.787813e-01 5.604067e-02 6.536150e-02 6.122206e-01 -3.378790e-01 -1.579550e-02 -3.316304e-01 1.738954e-01 < Normal mode(mw): 7 6.195461e-04 1.359746e+02 1.443928e-01 2.478551e-01 4.615751e-01 1.465199e-01 -1.353116e-01 -2.418174e-01 1.300234e-01 1.073210e-01 2.058941e-01 -1.293865e-01 1.085482e-01 1.935575e-01 1.385363e-01 1.074785e-01 1.985104e-01 -2.963816e-02 -6.100272e-02 -1.167488e-01 1.626176e-01 -6.519420e-02 -1.057495e-01 -2.798014e-02 -6.629058e-02 -1.249205e-01 -2.015980e-01 -1.298583e-01 -2.308739e-01 -1.997106e-01 9.920196e-02 1.597184e-01 -2.455344e-01 -1.011679e-01 -2.490062e-01 < Normal mode(mw): 8 7.481575e-04 1.642016e+02 1.335590e-03 9.942234e-02 -5.397543e-02 -3.624217e-04 4.865266e-03 -5.819323e-03 1.806705e-02 3.540579e-02 -7.633749e-02 -9.852898e-06 -2.144675e-02 1.405046e-02 -1.443866e-02 8.506437e-02 9.390063e-03 2.008883e-02 -4.521253e-01 -2.670541e-01 -6.968266e-04 4.473177e-01 -2.479027e-01 -2.237181e-02 -1.506622e-02 5.233875e-01 -3.493249e-03 -1.617837e-01 8.809932e-02 -1.141955e-02 -9.093470e-02 5.838091e-02 2.134081e-02 2.964004e-01 -1.585271e-01 < Normal mode(mw): 9 1.328232e-03 2.915133e+02 1.120394e-02 -1.501200e-02 -2.622228e-02 1.094153e-02 -8.626915e-02 -3.803194e-02 1.794516e-02 1.019217e-03 -1.632171e-01 -7.737442e-03 -1.392539e-01 7.636851e-02 -3.697165e-03 1.403915e-01 7.111351e-02 1.098144e-02 1.444836e-01 9.499732e-02 5.335533e-03 -2.026981e-01 8.729289e-02 -9.658450e-03 -2.698031e-02 -2.158867e-01 -4.449551e-02 -1.347569e-01 1.801644e-01 2.138663e-02 2.281818e-01 -1.059391e-01 6.629135e-02 7.415201e-01 -3.408071e-01 < Normal mode(mw): 10 1.401436e-03 3.075797e+02 -9.641302e-02 1.174649e-01 2.437959e-01 -8.787766e-02 2.124617e-01 4.144790e-01 -6.010813e-02 2.103315e-02 6.559922e-02 3.837395e-02 6.441227e-02 2.070979e-02 -6.626937e-02 -4.129427e-02 9.916132e-03 -2.247167e-02 8.059799e-02 1.325753e-01 2.311888e-02 3.536651e-02 1.071528e-01 -2.152429e-02 6.306260e-02 1.047123e-01 1.203020e-01 -3.484825e-01 -5.875647e-01 1.062483e-01 -7.175358e-02 -2.784530e-01 1.595321e-01 9.811131e-02 -9.363169e-02 < Normal mode(mw): 11 1.676203e-03 3.678840e+02 1.635875e-02 -1.260958e-01 4.765274e-02 1.168883e-02 -2.744254e-02 -7.675002e-02 2.860665e-03 -3.505186e-02 4.447562e-01 -1.148987e-02 3.676237e-01 -2.148890e-01 2.528643e-02 -3.991870e-01 -1.831349e-01 -2.882589e-02 -6.541156e-02 -7.222609e-02 -4.654357e-03 7.093539e-02 -6.099356e-02 2.807820e-02 1.201793e-03 4.787380e-02 -4.827756e-02 -8.084869e-03 1.059218e-01 5.983944e-02 5.183057e-01 -2.851918e-01 2.444559e-02 1.039058e-01 2.187859e-03 < Normal mode(mw): 12 2.180751e-03 4.786194e+02 6.063312e-02 1.265460e-01 1.973134e-01 4.256163e-02 -1.256567e-01 -2.443463e-01 6.028597e-02 5.281836e-02 9.942109e-03 -9.387180e-02 3.003732e-02 1.112706e-01 6.668867e-02 2.838210e-02 7.387064e-02 -2.897464e-02 -6.525605e-02 -1.077069e-01 2.568002e-02 -3.179126e-02 -7.094346e-02 -3.403636e-02 -5.474923e-02 -9.690431e-02 -2.488673e-01 5.477187e-02 5.184933e-02 2.555339e-01 -3.294739e-01 -4.154787e-01 3.840946e-01 1.487065e-01 4.517256e-01 < Normal mode(mw): 13 3.761547e-03 8.255640e+02 1.569862e-05 -1.234939e-01 7.100348e-02 -1.689135e-04 -1.330135e-01 6.978954e-02 4.457749e-01 1.465254e-01 -1.008594e-01 -1.240877e-02 1.399434e-01 -7.586931e-02 -4.332906e-01 1.667501e-01 -6.750270e-02 -4.374051e-01 1.487236e-01 -7.998792e-02 -9.936380e-03 1.588840e-01 -8.508079e-02 4.466935e-01 1.488930e-01 -8.326474e-02 -1.254136e-04 -2.612618e-03 -5.911375e-05 4.229984e-04 -7.905592e-03 1.922643e-03 1.178260e-03 -5.787580e-03 4.776829e-03 < Normal mode(mw): 14 3.965336e-03 8.702906e+02 -5.710767e-02 -9.623305e-02 -1.730071e-01 -9.515585e-03 -2.373543e-02 -4.552202e-02 2.421368e-01 7.821424e-02 1.492508e-01 -5.671846e-01 7.790110e-02 1.521379e-01 2.603809e-01 8.270983e-02 1.425944e-01 2.811715e-01 1.208929e-01 2.008243e-01 -3.831027e-01 6.560176e-02 1.154555e-01 2.616281e-01 9.933945e-02 2.014168e-01 2.787699e-02 -2.762137e-02 -5.041995e-02 6.598010e-03 -8.657927e-03 -7.186083e-03 1.731019e-02 8.266971e-03 9.124389e-04 < Normal mode(mw): 15 4.945617e-03 1.085437e+03 4.184922e-01 -7.895643e-02 -1.381207e-01 -4.465508e-01 7.390074e-02 1.328399e-01 3.837299e-01 7.352907e-02 3.687278e-02 9.062601e-02 -1.549848e-02 -2.183797e-02 3.852816e-01 -3.676793e-05 8.359300e-02 -3.463353e-01 2.746877e-02 -5.204974e-02 -9.270068e-02 1.156364e-02 2.100309e-02 -3.496523e-01 -5.922056e-02 -1.113854e-02 5.846241e-03 -5.693840e-03 -1.036848e-02 -4.805322e-04 -5.762862e-05 1.852545e-03 3.110169e-03 2.396079e-03 1.253468e-03 < Normal mode(mw): 16 5.022861e-03 1.102390e+03 -7.713088e-04 3.248627e-01 -1.875741e-01 2.528061e-04 -3.313865e-01 1.874060e-01 -4.170055e-01 -6.775789e-02 4.265411e-02 9.366652e-04 -5.178697e-02 3.091421e-02 4.166174e-01 -6.794952e-02 3.968568e-02 -4.088095e-01 6.730960e-02 -3.685456e-02 3.257352e-03 6.847591e-02 -3.735743e-02 4.070680e-01 6.706845e-02 -3.577617e-02 -3.529330e-04 -2.939476e-04 4.026484e-04 5.179981e-04 4.160579e-03 -2.429848e-03 6.140996e-04 4.174905e-03 -1.860216e-03 < Normal mode(mw): 17 5.149816e-03 1.130254e+03 1.602248e-01 1.570102e-01 2.706571e-01 -2.514502e-01 -1.773821e-01 -3.073692e-01 -5.032123e-02 4.669895e-03 -3.765676e-02 5.102825e-01 -4.783049e-02 -7.500439e-02 -4.976045e-02 -3.776614e-02 -1.366383e-02 1.814049e-01 1.254438e-01 1.398536e-01 -5.226897e-01 3.362542e-02 5.136461e-02 1.790376e-01 4.765382e-02 1.705041e-01 2.191041e-02 -1.579750e-02 -2.780103e-02 -1.047171e-02 1.017559e-02 1.680350e-02 -9.826787e-03 -2.686032e-03 -1.466708e-02 < Normal mode(mw): 18 5.893518e-03 1.293477e+03 -2.096104e-01 -1.599298e-02 -1.217633e-02 -1.516340e-01 1.982972e-01 1.213548e-02 2.079400e-01 9.282466e-02 3.083343e-02 2.196743e-01 -3.633575e-02 -1.024280e-01 2.091695e-01 1.003083e-03 1.099360e-01 1.135719e-01 -4.563223e-01 -2.356820e-01 1.140875e-01 -4.416685e-01 2.110248e-01 3.912620e-01 2.031603e-01 -2.425252e-02 -5.055196e-03 2.160340e-03 2.131050e-03 3.552245e-03 -6.459115e-03 -3.985862e-03 8.116593e-03 5.766845e-03 6.203277e-03 < Normal mode(mw): 19 5.897346e-03 1.294318e+03 -1.766755e-01 -3.520680e-03 -1.416129e-02 -1.207894e-01 -1.125690e-01 1.859327e-01 1.668209e-01 7.665848e-02 3.884694e-02 1.831061e-01 -5.345013e-02 -7.198248e-02 1.760422e-01 -1.526085e-02 8.186278e-02 3.738277e-01 -1.008668e-01 1.703810e-01 7.845183e-02 4.768561e-01 -2.797314e-01 5.657470e-02 1.459554e-02 -5.456090e-01 -4.422556e-03 1.205687e-03 3.001952e-03 3.937106e-03 -1.540972e-03 -6.448076e-03 5.887558e-03 -9.854232e-04 7.661288e-03 < Normal mode(mw): 20 5.963321e-03 1.308797e+03 -8.265017e-03 -2.190427e-01 1.362327e-01 9.415789e-04 -3.949331e-03 -9.131173e-03 -1.952970e-01 -1.172102e-01 -4.021612e-01 -4.419782e-03 6.235263e-01 -3.626229e-01 2.169857e-01 2.545986e-01 2.901533e-01 1.935384e-02 2.343273e-02 2.176997e-02 1.300987e-02 9.551901e-03 -1.197152e-02 -2.201911e-02 -9.694515e-03 1.436643e-02 -1.590644e-04 1.370825e-03 3.647426e-04 -2.285644e-03 -2.321617e-02 1.183283e-02 5.907960e-04 3.449781e-03 -1.650327e-03 < Normal mode(mw): 21 6.053097e-03 1.328501e+03 -3.341963e-01 -9.826787e-03 -3.411469e-02 3.048798e-02 -9.483611e-02 -1.506814e-01 2.364105e-01 1.157617e-01 4.408639e-02 2.288068e-01 -8.831024e-02 -9.914850e-02 2.171758e-01 -3.681030e-02 9.927193e-02 -3.194091e-03 4.134979e-01 2.247707e-01 4.497223e-01 -5.723927e-02 -1.724067e-01 -1.807588e-02 -3.759787e-02 4.396704e-01 -2.263471e-02 1.656530e-02 2.908863e-02 1.617069e-02 -1.431802e-02 -2.552895e-02 1.176014e-02 3.647435e-04 1.139769e-02 < Normal mode(mw): 22 6.090611e-03 1.336734e+03 1.162106e-02 -1.248983e-01 -1.986875e-01 4.808489e-02 -3.030452e-04 -1.371120e-03 -1.581104e-01 -8.015031e-02 6.233059e-01 2.029617e-01 -4.410479e-02 -1.165563e-01 -1.445491e-01 6.026850e-01 2.564426e-01 -3.802987e-02 8.809874e-03 -1.748520e-02 -4.069325e-02 9.565541e-03 1.502651e-02 -4.365101e-02 -2.168017e-02 -3.210737e-03 -1.356792e-02 -1.433299e-02 -3.071546e-02 7.044598e-03 -1.131077e-02 -4.371003e-03 6.295261e-02 2.556906e-02 5.996439e-02 < Normal mode(mw): 23 6.444619e-03 1.414430e+03 4.208526e-01 -1.333610e-02 -2.297826e-02 -5.177442e-01 -1.995257e-02 -3.031609e-02 -1.804894e-01 -1.119516e-01 3.105146e-02 -1.766946e-01 5.207982e-02 8.864473e-02 -1.828256e-01 8.064695e-02 -8.398978e-02 2.444750e-01 4.263803e-03 1.675061e-01 4.508759e-01 -8.757001e-02 -1.842061e-01 2.402910e-01 1.369201e-01 8.514155e-02 -1.826129e-02 1.331776e-02 2.347183e-02 9.161453e-03 -8.808588e-03 -1.537948e-02 2.501164e-03 -3.717134e-03 1.704400e-03 < Normal mode(mw): 24 8.347793e-03 1.832128e+03 -1.361112e-03 4.905869e-04 -3.865114e-04 -5.698388e-03 -6.764454e-03 -1.199739e-02 5.561020e-03 -1.206351e-04 -4.231332e-02 -9.373877e-03 -1.016552e-03 6.005833e-05 4.567297e-03 -3.984101e-02 -2.332052e-02 3.782029e-03 4.055630e-03 1.538046e-03 3.312571e-02 -1.584273e-03 -7.057418e-03 3.508417e-03 -8.580372e-04 3.697115e-03 -3.427124e-02 -1.104676e-01 -2.227443e-01 -3.230490e-01 3.036308e-01 5.311363e-01 4.428165e-01 1.975878e-01 4.666109e-01 < Normal mode(mw): 25 1.359612e-02 2.984003e+03 2.605745e-04 5.741275e-03 1.711553e-02 -9.220358e-02 -1.194518e-01 -2.130293e-01 3.152302e-03 -1.429273e-02 3.688935e-04 -9.120842e-03 -1.796224e-02 -3.015213e-02 8.085055e-03 1.425901e-02 -2.540980e-02 -6.610350e-04 -3.291134e-03 -2.833261e-02 3.068862e-01 4.411750e-01 7.991995e-01 -3.294110e-03 -1.611022e-02 -1.774007e-02 4.717173e-03 -2.015254e-03 -3.302981e-03 1.209873e-03 -1.210120e-03 -2.140478e-03 -7.612751e-03 -1.940866e-03 -6.221236e-03 < Normal mode(mw): 26 1.374182e-02 3.015981e+03 -1.697236e-02 -2.506131e-01 1.649594e-01 3.528007e-03 4.171457e-02 -2.244999e-02 -2.108225e-01 5.430132e-01 1.141515e-02 5.588137e-03 -1.052742e-02 2.696096e-02 2.635573e-01 3.315467e-01 -6.062441e-01 -3.565365e-02 -5.291660e-02 8.928952e-02 -5.017831e-03 -4.618901e-03 -1.177852e-02 2.928505e-02 -8.437410e-02 -2.110862e-03 -7.557114e-05 -2.056569e-04 7.146107e-05 7.392893e-05 2.167464e-04 8.319135e-05 -2.913881e-04 -2.783894e-04 7.304625e-05 < Normal mode(mw): 27 1.377972e-02 3.024299e+03 1.302287e-01 -1.219049e-01 -1.433216e-01 -2.018763e-02 1.964146e-02 4.033050e-03 -2.589163e-01 7.046846e-01 -1.460250e-02 1.973380e-02 7.351115e-03 1.793899e-02 -2.061033e-01 -2.938241e-01 4.877524e-01 1.409202e-02 2.305084e-02 -3.653513e-02 1.301860e-02 1.564117e-02 2.631365e-02 3.692525e-02 -1.047366e-01 -1.576982e-03 9.351458e-04 1.065807e-04 3.303278e-04 -3.125620e-03 2.836518e-05 -2.995506e-04 7.220713e-04 4.538392e-04 5.995465e-04 < Normal mode(mw): 28 1.383054e-02 3.035453e+03 8.616236e-03 -3.745580e-02 2.483216e-02 4.278689e-03 -2.657031e-01 1.432363e-01 -5.053107e-02 1.195094e-01 2.181159e-03 -1.173084e-02 -2.064008e-02 -2.617394e-02 3.272087e-02 3.284158e-02 -6.264716e-02 2.386192e-01 3.013009e-01 -5.172383e-01 -1.991663e-03 -2.105083e-02 4.211800e-03 -2.515210e-01 6.350280e-01 1.909856e-02 2.542111e-05 -1.923717e-05 3.765085e-05 -1.363043e-04 -3.731534e-05 -2.100769e-05 -5.141874e-05 -1.909075e-04 1.667824e-04 < Normal mode(mw): 29 1.385130e-02 3.040009e+03 -5.504620e-02 -4.033856e-02 -6.946694e-02 -1.269857e-01 6.448941e-02 1.449224e-01 2.810958e-02 -8.293593e-02 -4.189306e-03 1.367339e-01 1.845959e-01 3.151639e-01 2.843551e-02 3.650718e-02 -7.342124e-02 2.300601e-01 3.274077e-01 -5.181708e-01 -2.566529e-03 8.547129e-03 1.728740e-02 2.070197e-01 -5.568046e-01 4.159142e-03 5.803448e-04 -2.768289e-04 -4.450937e-04 4.968348e-06 1.174263e-04 1.514532e-04 -1.627673e-03 2.853045e-04 2.760124e-04 < Normal mode(mw): 30 1.385752e-02 3.041373e+03 -9.010251e-02 -1.111646e-01 -2.001168e-01 5.433924e-02 -4.484056e-02 -6.589734e-02 -2.238450e-03 -1.730291e-02 -1.532715e-02 3.170216e-01 4.141798e-01 7.067487e-01 -1.039874e-02 -1.502486e-02 -3.551299e-03 -9.384287e-02 -1.333026e-01 2.065730e-01 1.867025e-02 1.281077e-02 2.422522e-02 -1.059385e-01 2.759739e-01 -2.528388e-03 -1.542325e-04 1.318682e-04 2.057911e-04 -8.161382e-04 6.890775e-04 1.108552e-03 1.633480e-03 7.354003e-05 3.697002e-04 < Normal mode(mw): 31 1.704227e-02 3.740345e+03 6.801940e-04 4.643486e-05 2.824066e-04 4.881612e-04 1.645295e-03 3.026499e-03 -7.295095e-04 1.151830e-03 -2.854393e-03 -2.657931e-04 7.127136e-06 -1.057020e-06 -6.569627e-04 -2.747250e-03 -6.363625e-04 -2.603829e-04 -1.677133e-04 -1.108307e-03 -1.033661e-02 3.035135e-03 6.321839e-03 -2.821489e-04 -7.487443e-04 -6.361843e-04 -2.611898e-01 3.975878e-02 3.283177e-02 5.136510e-01 1.094139e-01 3.029947e-01 5.356392e-01 -2.742165e-01 -4.463331e-01 < Normal mode(mw): 32 1.779541e-02 3.905640e+03 -2.382894e-05 -5.188009e-04 -8.904419e-04 -3.161561e-04 -1.207258e-03 -2.243567e-03 -6.081425e-04 1.596856e-03 -2.178596e-03 4.298628e-05 1.126972e-04 1.367546e-04 -4.736184e-04 -2.387939e-03 4.851179e-04 1.261729e-04 1.484707e-04 6.563578e-04 7.623905e-03 -2.203050e-03 -4.561347e-03 1.165371e-04 4.138042e-04 4.133789e-04 -5.039536e-02 -7.566914e-02 -1.570976e-01 6.842033e-01 1.017954e-01 3.176352e-01 -4.890412e-01 2.080106e-01 3.242384e-01 < 'i' following the frequency means the imaginary frequency. < < | normal frequencies | normalized normal mode ... < | i-th | [a.u.] | [cm-1] | [angst.] in non-mass-weighted coordinates ... < 'i' following the frequency means the imaginary frequency. < < ********** DONE: PM3/PDDG-SCF ********** < < > Error in pm3::Pm3Pddg::DoSCF: SCF did not met convergence criterion. maxIterationsSCF=500 > > key value pairs: > backtrace: > ../src/molds(+0x2a18f) [0x55b1cea2218f] > ../src/molds(+0x2a302) [0x55b1cea22302] > ../src/molds(+0x1edc5) [0x55b1cea16dc5] > ../src/molds(+0xf2e3f) [0x55b1ceaeae3f] > ../src/molds(+0xf3628) [0x55b1ceaeb628] > ../src/molds(+0x29292) [0x55b1cea21292] > /lib/x86_64-linux-gnu/libc.so.6(__libc_start_main+0xea) [0x7f1a5e31ed0a] > ../src/molds(+0x2939a) [0x55b1cea2139a] < >>>>> The MolDS finished normally! <<<<< > >>>>> The MolDS finished abnormally.............. <<<<< MPI processes: 1 MKL_NUM_THREADS:2 OMP_NUM_THREADS:2 command: ../src/molds < c2h6-h2o-cluster_pm3pddg_freq.in > temp.dat command: diff c2h6-h2o-cluster_pm3pddg_freq.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < < < < PM3/PDDG-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.387976e+00 -3.776906e+01 < Energy of MO: 1 occ -1.280239e+00 -3.483735e+01 < Energy of MO: 2 occ -8.856034e-01 -2.409869e+01 < Energy of MO: 3 occ -6.514673e-01 -1.772747e+01 < Energy of MO: 4 occ -5.941222e-01 -1.616702e+01 < Energy of MO: 5 occ -5.725736e-01 -1.558065e+01 < Energy of MO: 6 occ -5.321928e-01 -1.448182e+01 < Energy of MO: 7 occ -5.153275e-01 -1.402289e+01 < Energy of MO: 8 occ -4.584308e-01 -1.247464e+01 < Energy of MO: 9 occ -4.506845e-01 -1.226385e+01 < Energy of MO: 10 occ -4.503307e-01 -1.225422e+01 < Energy of MO: 11 unocc 1.195125e-01 3.252126e+00 < Energy of MO: 12 unocc 1.293829e-01 3.520717e+00 < Energy of MO: 13 unocc 1.483866e-01 4.037838e+00 < Energy of MO: 14 unocc 1.487107e-01 4.046657e+00 < Energy of MO: 15 unocc 1.642826e-01 4.470393e+00 < Energy of MO: 16 unocc 1.683903e-01 4.582169e+00 < Energy of MO: 17 unocc 1.782135e-01 4.849474e+00 < Energy of MO: 18 unocc 1.787551e-01 4.864212e+00 < Energy of MO: 19 unocc 2.109656e-01 5.740713e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -2.435583e+01 -6.627613e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 4.481923e+01 1.219603e+03 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -1.551839e+00 6.425579e+00 1.187710e+01 1.359271e+01 -3.944383e+00 1.633220e+01 3.018859e+01 3.454924e+01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): -1.584937e+00 7.634443e+00 1.418951e+01 1.619070e+01 -4.028509e+00 1.940482e+01 3.606614e+01 4.115267e+01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: 3.309780e-02 -1.208864e+00 -2.312406e+00 2.609534e+00 8.412623e-02 -3.072626e+00 -5.877550e+00 6.632775e+00 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.682794e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.595610e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.625424e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 9.532284e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.703561e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 9.303993e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.153211e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.296813e-02 < Mulliken charge(SCF): 0 8 O 6.000000e+00 -4.107243e-01 < Mulliken charge(SCF): 0 9 H 1.000000e+00 1.978409e-01 < Mulliken charge(SCF): 0 10 H 1.000000e+00 2.045709e-01 < < | normal frequencies | normalized normal mode ... < | i-th | [a.u.] | [cm-1] | [a.u.] in mass-weighted coordinates ... < Normal mode(mw): 6 1.392988e-04 3.057254e+01 -2.412775e-03 4.261852e-03 1.756452e-02 -1.552464e-03 9.839801e-02 -3.352613e-02 -2.909604e-02 -1.069741e-02 -3.057340e-01 -9.351555e-04 -2.769330e-01 1.680221e-01 2.751867e-02 2.667716e-01 1.683412e-01 -1.392501e-02 -3.054853e-02 -5.165568e-02 -1.427572e-03 9.555752e-02 -4.622330e-02 1.446246e-02 3.322737e-02 6.303059e-02 -8.149190e-03 -1.787813e-01 5.604067e-02 6.536150e-02 6.122206e-01 -3.378790e-01 -1.579550e-02 -3.316304e-01 1.738954e-01 < Normal mode(mw): 7 6.195461e-04 1.359746e+02 1.443928e-01 2.478551e-01 4.615751e-01 1.465199e-01 -1.353116e-01 -2.418174e-01 1.300234e-01 1.073210e-01 2.058941e-01 -1.293865e-01 1.085482e-01 1.935575e-01 1.385363e-01 1.074785e-01 1.985104e-01 -2.963816e-02 -6.100272e-02 -1.167488e-01 1.626176e-01 -6.519420e-02 -1.057495e-01 -2.798014e-02 -6.629058e-02 -1.249205e-01 -2.015980e-01 -1.298583e-01 -2.308739e-01 -1.997106e-01 9.920196e-02 1.597184e-01 -2.455344e-01 -1.011679e-01 -2.490062e-01 < Normal mode(mw): 8 7.481575e-04 1.642016e+02 1.335590e-03 9.942234e-02 -5.397543e-02 -3.624217e-04 4.865266e-03 -5.819323e-03 1.806705e-02 3.540579e-02 -7.633749e-02 -9.852898e-06 -2.144675e-02 1.405046e-02 -1.443866e-02 8.506437e-02 9.390063e-03 2.008883e-02 -4.521253e-01 -2.670541e-01 -6.968266e-04 4.473177e-01 -2.479027e-01 -2.237181e-02 -1.506622e-02 5.233875e-01 -3.493249e-03 -1.617837e-01 8.809932e-02 -1.141955e-02 -9.093470e-02 5.838091e-02 2.134081e-02 2.964004e-01 -1.585271e-01 < Normal mode(mw): 9 1.328232e-03 2.915133e+02 1.120394e-02 -1.501200e-02 -2.622228e-02 1.094153e-02 -8.626915e-02 -3.803194e-02 1.794516e-02 1.019217e-03 -1.632171e-01 -7.737442e-03 -1.392539e-01 7.636851e-02 -3.697165e-03 1.403915e-01 7.111351e-02 1.098144e-02 1.444836e-01 9.499732e-02 5.335533e-03 -2.026981e-01 8.729289e-02 -9.658450e-03 -2.698031e-02 -2.158867e-01 -4.449551e-02 -1.347569e-01 1.801644e-01 2.138663e-02 2.281818e-01 -1.059391e-01 6.629135e-02 7.415201e-01 -3.408071e-01 < Normal mode(mw): 10 1.401436e-03 3.075797e+02 -9.641302e-02 1.174649e-01 2.437959e-01 -8.787766e-02 2.124617e-01 4.144790e-01 -6.010813e-02 2.103315e-02 6.559922e-02 3.837395e-02 6.441227e-02 2.070979e-02 -6.626937e-02 -4.129427e-02 9.916132e-03 -2.247167e-02 8.059799e-02 1.325753e-01 2.311888e-02 3.536651e-02 1.071528e-01 -2.152429e-02 6.306260e-02 1.047123e-01 1.203020e-01 -3.484825e-01 -5.875647e-01 1.062483e-01 -7.175358e-02 -2.784530e-01 1.595321e-01 9.811131e-02 -9.363169e-02 < Normal mode(mw): 11 1.676203e-03 3.678840e+02 1.635875e-02 -1.260958e-01 4.765274e-02 1.168883e-02 -2.744254e-02 -7.675002e-02 2.860665e-03 -3.505186e-02 4.447562e-01 -1.148987e-02 3.676237e-01 -2.148890e-01 2.528643e-02 -3.991870e-01 -1.831349e-01 -2.882589e-02 -6.541156e-02 -7.222609e-02 -4.654357e-03 7.093539e-02 -6.099356e-02 2.807820e-02 1.201793e-03 4.787380e-02 -4.827756e-02 -8.084869e-03 1.059218e-01 5.983944e-02 5.183057e-01 -2.851918e-01 2.444559e-02 1.039058e-01 2.187859e-03 < Normal mode(mw): 12 2.180751e-03 4.786194e+02 6.063312e-02 1.265460e-01 1.973134e-01 4.256163e-02 -1.256567e-01 -2.443463e-01 6.028597e-02 5.281836e-02 9.942109e-03 -9.387180e-02 3.003732e-02 1.112706e-01 6.668867e-02 2.838210e-02 7.387064e-02 -2.897464e-02 -6.525605e-02 -1.077069e-01 2.568002e-02 -3.179126e-02 -7.094346e-02 -3.403636e-02 -5.474923e-02 -9.690431e-02 -2.488673e-01 5.477187e-02 5.184933e-02 2.555339e-01 -3.294739e-01 -4.154787e-01 3.840946e-01 1.487065e-01 4.517256e-01 < Normal mode(mw): 13 3.761547e-03 8.255640e+02 1.569862e-05 -1.234939e-01 7.100348e-02 -1.689135e-04 -1.330135e-01 6.978954e-02 4.457749e-01 1.465254e-01 -1.008594e-01 -1.240877e-02 1.399434e-01 -7.586931e-02 -4.332906e-01 1.667501e-01 -6.750270e-02 -4.374051e-01 1.487236e-01 -7.998792e-02 -9.936380e-03 1.588840e-01 -8.508079e-02 4.466935e-01 1.488930e-01 -8.326474e-02 -1.254136e-04 -2.612618e-03 -5.911375e-05 4.229984e-04 -7.905592e-03 1.922643e-03 1.178260e-03 -5.787580e-03 4.776829e-03 < Normal mode(mw): 14 3.965336e-03 8.702906e+02 -5.710767e-02 -9.623305e-02 -1.730071e-01 -9.515585e-03 -2.373543e-02 -4.552202e-02 2.421368e-01 7.821424e-02 1.492508e-01 -5.671846e-01 7.790110e-02 1.521379e-01 2.603809e-01 8.270983e-02 1.425944e-01 2.811715e-01 1.208929e-01 2.008243e-01 -3.831027e-01 6.560176e-02 1.154555e-01 2.616281e-01 9.933945e-02 2.014168e-01 2.787699e-02 -2.762137e-02 -5.041995e-02 6.598010e-03 -8.657927e-03 -7.186083e-03 1.731019e-02 8.266971e-03 9.124389e-04 < Normal mode(mw): 15 4.945617e-03 1.085437e+03 4.184922e-01 -7.895643e-02 -1.381207e-01 -4.465508e-01 7.390074e-02 1.328399e-01 3.837299e-01 7.352907e-02 3.687278e-02 9.062601e-02 -1.549848e-02 -2.183797e-02 3.852816e-01 -3.676793e-05 8.359300e-02 -3.463353e-01 2.746877e-02 -5.204974e-02 -9.270068e-02 1.156364e-02 2.100309e-02 -3.496523e-01 -5.922056e-02 -1.113854e-02 5.846241e-03 -5.693840e-03 -1.036848e-02 -4.805322e-04 -5.762862e-05 1.852545e-03 3.110169e-03 2.396079e-03 1.253468e-03 < Normal mode(mw): 16 5.022861e-03 1.102390e+03 -7.713088e-04 3.248627e-01 -1.875741e-01 2.528061e-04 -3.313865e-01 1.874060e-01 -4.170055e-01 -6.775789e-02 4.265411e-02 9.366652e-04 -5.178697e-02 3.091421e-02 4.166174e-01 -6.794952e-02 3.968568e-02 -4.088095e-01 6.730960e-02 -3.685456e-02 3.257352e-03 6.847591e-02 -3.735743e-02 4.070680e-01 6.706845e-02 -3.577617e-02 -3.529330e-04 -2.939476e-04 4.026484e-04 5.179981e-04 4.160579e-03 -2.429848e-03 6.140996e-04 4.174905e-03 -1.860216e-03 < Normal mode(mw): 17 5.149816e-03 1.130254e+03 1.602248e-01 1.570102e-01 2.706571e-01 -2.514502e-01 -1.773821e-01 -3.073692e-01 -5.032123e-02 4.669895e-03 -3.765676e-02 5.102825e-01 -4.783049e-02 -7.500439e-02 -4.976045e-02 -3.776614e-02 -1.366383e-02 1.814049e-01 1.254438e-01 1.398536e-01 -5.226897e-01 3.362542e-02 5.136461e-02 1.790376e-01 4.765382e-02 1.705041e-01 2.191041e-02 -1.579750e-02 -2.780103e-02 -1.047171e-02 1.017559e-02 1.680350e-02 -9.826787e-03 -2.686032e-03 -1.466708e-02 < Normal mode(mw): 18 5.893518e-03 1.293477e+03 -2.096104e-01 -1.599298e-02 -1.217633e-02 -1.516340e-01 1.982972e-01 1.213548e-02 2.079400e-01 9.282466e-02 3.083343e-02 2.196743e-01 -3.633575e-02 -1.024280e-01 2.091695e-01 1.003083e-03 1.099360e-01 1.135719e-01 -4.563223e-01 -2.356820e-01 1.140875e-01 -4.416685e-01 2.110248e-01 3.912620e-01 2.031603e-01 -2.425252e-02 -5.055196e-03 2.160340e-03 2.131050e-03 3.552245e-03 -6.459115e-03 -3.985862e-03 8.116593e-03 5.766845e-03 6.203277e-03 < Normal mode(mw): 19 5.897346e-03 1.294318e+03 -1.766755e-01 -3.520680e-03 -1.416129e-02 -1.207894e-01 -1.125690e-01 1.859327e-01 1.668209e-01 7.665848e-02 3.884694e-02 1.831061e-01 -5.345013e-02 -7.198248e-02 1.760422e-01 -1.526085e-02 8.186278e-02 3.738277e-01 -1.008668e-01 1.703810e-01 7.845183e-02 4.768561e-01 -2.797314e-01 5.657470e-02 1.459554e-02 -5.456090e-01 -4.422556e-03 1.205687e-03 3.001952e-03 3.937106e-03 -1.540972e-03 -6.448076e-03 5.887558e-03 -9.854232e-04 7.661288e-03 < Normal mode(mw): 20 5.963321e-03 1.308797e+03 -8.265017e-03 -2.190427e-01 1.362327e-01 9.415789e-04 -3.949331e-03 -9.131173e-03 -1.952970e-01 -1.172102e-01 -4.021612e-01 -4.419782e-03 6.235263e-01 -3.626229e-01 2.169857e-01 2.545986e-01 2.901533e-01 1.935384e-02 2.343273e-02 2.176997e-02 1.300987e-02 9.551901e-03 -1.197152e-02 -2.201911e-02 -9.694515e-03 1.436643e-02 -1.590644e-04 1.370825e-03 3.647426e-04 -2.285644e-03 -2.321617e-02 1.183283e-02 5.907960e-04 3.449781e-03 -1.650327e-03 < Normal mode(mw): 21 6.053097e-03 1.328501e+03 -3.341963e-01 -9.826787e-03 -3.411469e-02 3.048798e-02 -9.483611e-02 -1.506814e-01 2.364105e-01 1.157617e-01 4.408639e-02 2.288068e-01 -8.831024e-02 -9.914850e-02 2.171758e-01 -3.681030e-02 9.927193e-02 -3.194091e-03 4.134979e-01 2.247707e-01 4.497223e-01 -5.723927e-02 -1.724067e-01 -1.807588e-02 -3.759787e-02 4.396704e-01 -2.263471e-02 1.656530e-02 2.908863e-02 1.617069e-02 -1.431802e-02 -2.552895e-02 1.176014e-02 3.647435e-04 1.139769e-02 < Normal mode(mw): 22 6.090611e-03 1.336734e+03 1.162106e-02 -1.248983e-01 -1.986875e-01 4.808489e-02 -3.030452e-04 -1.371120e-03 -1.581104e-01 -8.015031e-02 6.233059e-01 2.029617e-01 -4.410479e-02 -1.165563e-01 -1.445491e-01 6.026850e-01 2.564426e-01 -3.802987e-02 8.809874e-03 -1.748520e-02 -4.069325e-02 9.565541e-03 1.502651e-02 -4.365101e-02 -2.168017e-02 -3.210737e-03 -1.356792e-02 -1.433299e-02 -3.071546e-02 7.044598e-03 -1.131077e-02 -4.371003e-03 6.295261e-02 2.556906e-02 5.996439e-02 < Normal mode(mw): 23 6.444619e-03 1.414430e+03 4.208526e-01 -1.333610e-02 -2.297826e-02 -5.177442e-01 -1.995257e-02 -3.031609e-02 -1.804894e-01 -1.119516e-01 3.105146e-02 -1.766946e-01 5.207982e-02 8.864473e-02 -1.828256e-01 8.064695e-02 -8.398978e-02 2.444750e-01 4.263803e-03 1.675061e-01 4.508759e-01 -8.757001e-02 -1.842061e-01 2.402910e-01 1.369201e-01 8.514155e-02 -1.826129e-02 1.331776e-02 2.347183e-02 9.161453e-03 -8.808588e-03 -1.537948e-02 2.501164e-03 -3.717134e-03 1.704400e-03 < Normal mode(mw): 24 8.347793e-03 1.832128e+03 -1.361112e-03 4.905869e-04 -3.865114e-04 -5.698388e-03 -6.764454e-03 -1.199739e-02 5.561020e-03 -1.206351e-04 -4.231332e-02 -9.373877e-03 -1.016552e-03 6.005833e-05 4.567297e-03 -3.984101e-02 -2.332052e-02 3.782029e-03 4.055630e-03 1.538046e-03 3.312571e-02 -1.584273e-03 -7.057418e-03 3.508417e-03 -8.580372e-04 3.697115e-03 -3.427124e-02 -1.104676e-01 -2.227443e-01 -3.230490e-01 3.036308e-01 5.311363e-01 4.428165e-01 1.975878e-01 4.666109e-01 < Normal mode(mw): 25 1.359612e-02 2.984003e+03 2.605745e-04 5.741275e-03 1.711553e-02 -9.220358e-02 -1.194518e-01 -2.130293e-01 3.152302e-03 -1.429273e-02 3.688935e-04 -9.120842e-03 -1.796224e-02 -3.015213e-02 8.085055e-03 1.425901e-02 -2.540980e-02 -6.610350e-04 -3.291134e-03 -2.833261e-02 3.068862e-01 4.411750e-01 7.991995e-01 -3.294110e-03 -1.611022e-02 -1.774007e-02 4.717173e-03 -2.015254e-03 -3.302981e-03 1.209873e-03 -1.210120e-03 -2.140478e-03 -7.612751e-03 -1.940866e-03 -6.221236e-03 < Normal mode(mw): 26 1.374182e-02 3.015981e+03 -1.697236e-02 -2.506131e-01 1.649594e-01 3.528007e-03 4.171457e-02 -2.244999e-02 -2.108225e-01 5.430132e-01 1.141515e-02 5.588137e-03 -1.052742e-02 2.696096e-02 2.635573e-01 3.315467e-01 -6.062441e-01 -3.565365e-02 -5.291660e-02 8.928952e-02 -5.017831e-03 -4.618901e-03 -1.177852e-02 2.928505e-02 -8.437410e-02 -2.110862e-03 -7.557114e-05 -2.056569e-04 7.146107e-05 7.392893e-05 2.167464e-04 8.319135e-05 -2.913881e-04 -2.783894e-04 7.304625e-05 < Normal mode(mw): 27 1.377972e-02 3.024299e+03 1.302287e-01 -1.219049e-01 -1.433216e-01 -2.018763e-02 1.964146e-02 4.033050e-03 -2.589163e-01 7.046846e-01 -1.460250e-02 1.973380e-02 7.351115e-03 1.793899e-02 -2.061033e-01 -2.938241e-01 4.877524e-01 1.409202e-02 2.305084e-02 -3.653513e-02 1.301860e-02 1.564117e-02 2.631365e-02 3.692525e-02 -1.047366e-01 -1.576982e-03 9.351458e-04 1.065807e-04 3.303278e-04 -3.125620e-03 2.836518e-05 -2.995506e-04 7.220713e-04 4.538392e-04 5.995465e-04 < Normal mode(mw): 28 1.383054e-02 3.035453e+03 8.616236e-03 -3.745580e-02 2.483216e-02 4.278689e-03 -2.657031e-01 1.432363e-01 -5.053107e-02 1.195094e-01 2.181159e-03 -1.173084e-02 -2.064008e-02 -2.617394e-02 3.272087e-02 3.284158e-02 -6.264716e-02 2.386192e-01 3.013009e-01 -5.172383e-01 -1.991663e-03 -2.105083e-02 4.211800e-03 -2.515210e-01 6.350280e-01 1.909856e-02 2.542111e-05 -1.923717e-05 3.765085e-05 -1.363043e-04 -3.731534e-05 -2.100769e-05 -5.141874e-05 -1.909075e-04 1.667824e-04 < Normal mode(mw): 29 1.385130e-02 3.040009e+03 -5.504620e-02 -4.033856e-02 -6.946694e-02 -1.269857e-01 6.448941e-02 1.449224e-01 2.810958e-02 -8.293593e-02 -4.189306e-03 1.367339e-01 1.845959e-01 3.151639e-01 2.843551e-02 3.650718e-02 -7.342124e-02 2.300601e-01 3.274077e-01 -5.181708e-01 -2.566529e-03 8.547129e-03 1.728740e-02 2.070197e-01 -5.568046e-01 4.159142e-03 5.803448e-04 -2.768289e-04 -4.450937e-04 4.968348e-06 1.174263e-04 1.514532e-04 -1.627673e-03 2.853045e-04 2.760124e-04 < Normal mode(mw): 30 1.385752e-02 3.041373e+03 -9.010251e-02 -1.111646e-01 -2.001168e-01 5.433924e-02 -4.484056e-02 -6.589734e-02 -2.238450e-03 -1.730291e-02 -1.532715e-02 3.170216e-01 4.141798e-01 7.067487e-01 -1.039874e-02 -1.502486e-02 -3.551299e-03 -9.384287e-02 -1.333026e-01 2.065730e-01 1.867025e-02 1.281077e-02 2.422522e-02 -1.059385e-01 2.759739e-01 -2.528388e-03 -1.542325e-04 1.318682e-04 2.057911e-04 -8.161382e-04 6.890775e-04 1.108552e-03 1.633480e-03 7.354003e-05 3.697002e-04 < Normal mode(mw): 31 1.704227e-02 3.740345e+03 6.801940e-04 4.643486e-05 2.824066e-04 4.881612e-04 1.645295e-03 3.026499e-03 -7.295095e-04 1.151830e-03 -2.854393e-03 -2.657931e-04 7.127136e-06 -1.057020e-06 -6.569627e-04 -2.747250e-03 -6.363625e-04 -2.603829e-04 -1.677133e-04 -1.108307e-03 -1.033661e-02 3.035135e-03 6.321839e-03 -2.821489e-04 -7.487443e-04 -6.361843e-04 -2.611898e-01 3.975878e-02 3.283177e-02 5.136510e-01 1.094139e-01 3.029947e-01 5.356392e-01 -2.742165e-01 -4.463331e-01 < Normal mode(mw): 32 1.779541e-02 3.905640e+03 -2.382894e-05 -5.188009e-04 -8.904419e-04 -3.161561e-04 -1.207258e-03 -2.243567e-03 -6.081425e-04 1.596856e-03 -2.178596e-03 4.298628e-05 1.126972e-04 1.367546e-04 -4.736184e-04 -2.387939e-03 4.851179e-04 1.261729e-04 1.484707e-04 6.563578e-04 7.623905e-03 -2.203050e-03 -4.561347e-03 1.165371e-04 4.138042e-04 4.133789e-04 -5.039536e-02 -7.566914e-02 -1.570976e-01 6.842033e-01 1.017954e-01 3.176352e-01 -4.890412e-01 2.080106e-01 3.242384e-01 < 'i' following the frequency means the imaginary frequency. < < | normal frequencies | normalized normal mode ... < | i-th | [a.u.] | [cm-1] | [angst.] in non-mass-weighted coordinates ... < 'i' following the frequency means the imaginary frequency. < < ********** DONE: PM3/PDDG-SCF ********** < < > Error in pm3::Pm3Pddg::DoSCF: SCF did not met convergence criterion. maxIterationsSCF=500 > > key value pairs: > backtrace: > ../src/molds(+0x2a18f) [0x559e0af6418f] > ../src/molds(+0x2a302) [0x559e0af64302] > ../src/molds(+0x1edc5) [0x559e0af58dc5] > ../src/molds(+0xf2e3f) [0x559e0b02ce3f] > ../src/molds(+0xf3628) [0x559e0b02d628] > ../src/molds(+0x29292) [0x559e0af63292] > /lib/x86_64-linux-gnu/libc.so.6(__libc_start_main+0xea) [0x7fc4f95aed0a] > ../src/molds(+0x2939a) [0x559e0af6339a] < >>>>> The MolDS finished normally! <<<<< > >>>>> The MolDS finished abnormally.............. <<<<< MPI processes: 2 MKL_NUM_THREADS:4 OMP_NUM_THREADS:2 command: mpirun -np 2 ../src/molds c2h6-h2o-cluster_pm3pddg_freq.in > temp.dat command: diff c2h6-h2o-cluster_pm3pddg_freq.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < < < < PM3/PDDG-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.387976e+00 -3.776906e+01 < Energy of MO: 1 occ -1.280239e+00 -3.483735e+01 < Energy of MO: 2 occ -8.856034e-01 -2.409869e+01 < Energy of MO: 3 occ -6.514673e-01 -1.772747e+01 < Energy of MO: 4 occ -5.941222e-01 -1.616702e+01 < Energy of MO: 5 occ -5.725736e-01 -1.558065e+01 < Energy of MO: 6 occ -5.321928e-01 -1.448182e+01 < Energy of MO: 7 occ -5.153275e-01 -1.402289e+01 < Energy of MO: 8 occ -4.584308e-01 -1.247464e+01 < Energy of MO: 9 occ -4.506845e-01 -1.226385e+01 < Energy of MO: 10 occ -4.503307e-01 -1.225422e+01 < Energy of MO: 11 unocc 1.195125e-01 3.252126e+00 < Energy of MO: 12 unocc 1.293829e-01 3.520717e+00 < Energy of MO: 13 unocc 1.483866e-01 4.037838e+00 < Energy of MO: 14 unocc 1.487107e-01 4.046657e+00 < Energy of MO: 15 unocc 1.642826e-01 4.470393e+00 < Energy of MO: 16 unocc 1.683903e-01 4.582169e+00 < Energy of MO: 17 unocc 1.782135e-01 4.849474e+00 < Energy of MO: 18 unocc 1.787551e-01 4.864212e+00 < Energy of MO: 19 unocc 2.109656e-01 5.740713e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -2.435583e+01 -6.627613e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 4.481923e+01 1.219603e+03 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -1.551839e+00 6.425579e+00 1.187710e+01 1.359271e+01 -3.944383e+00 1.633220e+01 3.018859e+01 3.454924e+01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): -1.584937e+00 7.634443e+00 1.418951e+01 1.619070e+01 -4.028509e+00 1.940482e+01 3.606614e+01 4.115267e+01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: 3.309780e-02 -1.208864e+00 -2.312406e+00 2.609534e+00 8.412623e-02 -3.072626e+00 -5.877550e+00 6.632775e+00 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.682794e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.595610e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.625424e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 9.532284e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.703561e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 9.303993e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.153211e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.296813e-02 < Mulliken charge(SCF): 0 8 O 6.000000e+00 -4.107243e-01 < Mulliken charge(SCF): 0 9 H 1.000000e+00 1.978409e-01 < Mulliken charge(SCF): 0 10 H 1.000000e+00 2.045709e-01 < < | normal frequencies | normalized normal mode ... < | i-th | [a.u.] | [cm-1] | [a.u.] in mass-weighted coordinates ... < Normal mode(mw): 6 1.392988e-04 3.057254e+01 -2.412775e-03 4.261852e-03 1.756452e-02 -1.552464e-03 9.839801e-02 -3.352613e-02 -2.909604e-02 -1.069741e-02 -3.057340e-01 -9.351555e-04 -2.769330e-01 1.680221e-01 2.751867e-02 2.667716e-01 1.683412e-01 -1.392501e-02 -3.054853e-02 -5.165568e-02 -1.427572e-03 9.555752e-02 -4.622330e-02 1.446246e-02 3.322737e-02 6.303059e-02 -8.149190e-03 -1.787813e-01 5.604067e-02 6.536150e-02 6.122206e-01 -3.378790e-01 -1.579550e-02 -3.316304e-01 1.738954e-01 < Normal mode(mw): 7 6.195461e-04 1.359746e+02 1.443928e-01 2.478551e-01 4.615751e-01 1.465199e-01 -1.353116e-01 -2.418174e-01 1.300234e-01 1.073210e-01 2.058941e-01 -1.293865e-01 1.085482e-01 1.935575e-01 1.385363e-01 1.074785e-01 1.985104e-01 -2.963816e-02 -6.100272e-02 -1.167488e-01 1.626176e-01 -6.519420e-02 -1.057495e-01 -2.798014e-02 -6.629058e-02 -1.249205e-01 -2.015980e-01 -1.298583e-01 -2.308739e-01 -1.997106e-01 9.920196e-02 1.597184e-01 -2.455344e-01 -1.011679e-01 -2.490062e-01 < Normal mode(mw): 8 7.481575e-04 1.642016e+02 1.335590e-03 9.942234e-02 -5.397543e-02 -3.624217e-04 4.865266e-03 -5.819323e-03 1.806705e-02 3.540579e-02 -7.633749e-02 -9.852898e-06 -2.144675e-02 1.405046e-02 -1.443866e-02 8.506437e-02 9.390063e-03 2.008883e-02 -4.521253e-01 -2.670541e-01 -6.968266e-04 4.473177e-01 -2.479027e-01 -2.237181e-02 -1.506622e-02 5.233875e-01 -3.493249e-03 -1.617837e-01 8.809932e-02 -1.141955e-02 -9.093470e-02 5.838091e-02 2.134081e-02 2.964004e-01 -1.585271e-01 < Normal mode(mw): 9 1.328232e-03 2.915133e+02 1.120394e-02 -1.501200e-02 -2.622228e-02 1.094153e-02 -8.626915e-02 -3.803194e-02 1.794516e-02 1.019217e-03 -1.632171e-01 -7.737442e-03 -1.392539e-01 7.636851e-02 -3.697165e-03 1.403915e-01 7.111351e-02 1.098144e-02 1.444836e-01 9.499732e-02 5.335533e-03 -2.026981e-01 8.729289e-02 -9.658450e-03 -2.698031e-02 -2.158867e-01 -4.449551e-02 -1.347569e-01 1.801644e-01 2.138663e-02 2.281818e-01 -1.059391e-01 6.629135e-02 7.415201e-01 -3.408071e-01 < Normal mode(mw): 10 1.401436e-03 3.075797e+02 -9.641302e-02 1.174649e-01 2.437959e-01 -8.787766e-02 2.124617e-01 4.144790e-01 -6.010813e-02 2.103315e-02 6.559922e-02 3.837395e-02 6.441227e-02 2.070979e-02 -6.626937e-02 -4.129427e-02 9.916132e-03 -2.247167e-02 8.059799e-02 1.325753e-01 2.311888e-02 3.536651e-02 1.071528e-01 -2.152429e-02 6.306260e-02 1.047123e-01 1.203020e-01 -3.484825e-01 -5.875647e-01 1.062483e-01 -7.175358e-02 -2.784530e-01 1.595321e-01 9.811131e-02 -9.363169e-02 < Normal mode(mw): 11 1.676203e-03 3.678840e+02 1.635875e-02 -1.260958e-01 4.765274e-02 1.168883e-02 -2.744254e-02 -7.675002e-02 2.860665e-03 -3.505186e-02 4.447562e-01 -1.148987e-02 3.676237e-01 -2.148890e-01 2.528643e-02 -3.991870e-01 -1.831349e-01 -2.882589e-02 -6.541156e-02 -7.222609e-02 -4.654357e-03 7.093539e-02 -6.099356e-02 2.807820e-02 1.201793e-03 4.787380e-02 -4.827756e-02 -8.084869e-03 1.059218e-01 5.983944e-02 5.183057e-01 -2.851918e-01 2.444559e-02 1.039058e-01 2.187859e-03 < Normal mode(mw): 12 2.180751e-03 4.786194e+02 6.063312e-02 1.265460e-01 1.973134e-01 4.256163e-02 -1.256567e-01 -2.443463e-01 6.028597e-02 5.281836e-02 9.942109e-03 -9.387180e-02 3.003732e-02 1.112706e-01 6.668867e-02 2.838210e-02 7.387064e-02 -2.897464e-02 -6.525605e-02 -1.077069e-01 2.568002e-02 -3.179126e-02 -7.094346e-02 -3.403636e-02 -5.474923e-02 -9.690431e-02 -2.488673e-01 5.477187e-02 5.184933e-02 2.555339e-01 -3.294739e-01 -4.154787e-01 3.840946e-01 1.487065e-01 4.517256e-01 < Normal mode(mw): 13 3.761547e-03 8.255640e+02 1.569862e-05 -1.234939e-01 7.100348e-02 -1.689135e-04 -1.330135e-01 6.978954e-02 4.457749e-01 1.465254e-01 -1.008594e-01 -1.240877e-02 1.399434e-01 -7.586931e-02 -4.332906e-01 1.667501e-01 -6.750270e-02 -4.374051e-01 1.487236e-01 -7.998792e-02 -9.936380e-03 1.588840e-01 -8.508079e-02 4.466935e-01 1.488930e-01 -8.326474e-02 -1.254136e-04 -2.612618e-03 -5.911375e-05 4.229984e-04 -7.905592e-03 1.922643e-03 1.178260e-03 -5.787580e-03 4.776829e-03 < Normal mode(mw): 14 3.965336e-03 8.702906e+02 -5.710767e-02 -9.623305e-02 -1.730071e-01 -9.515585e-03 -2.373543e-02 -4.552202e-02 2.421368e-01 7.821424e-02 1.492508e-01 -5.671846e-01 7.790110e-02 1.521379e-01 2.603809e-01 8.270983e-02 1.425944e-01 2.811715e-01 1.208929e-01 2.008243e-01 -3.831027e-01 6.560176e-02 1.154555e-01 2.616281e-01 9.933945e-02 2.014168e-01 2.787699e-02 -2.762137e-02 -5.041995e-02 6.598010e-03 -8.657927e-03 -7.186083e-03 1.731019e-02 8.266971e-03 9.124389e-04 < Normal mode(mw): 15 4.945617e-03 1.085437e+03 4.184922e-01 -7.895643e-02 -1.381207e-01 -4.465508e-01 7.390074e-02 1.328399e-01 3.837299e-01 7.352907e-02 3.687278e-02 9.062601e-02 -1.549848e-02 -2.183797e-02 3.852816e-01 -3.676793e-05 8.359300e-02 -3.463353e-01 2.746877e-02 -5.204974e-02 -9.270068e-02 1.156364e-02 2.100309e-02 -3.496523e-01 -5.922056e-02 -1.113854e-02 5.846241e-03 -5.693840e-03 -1.036848e-02 -4.805322e-04 -5.762862e-05 1.852545e-03 3.110169e-03 2.396079e-03 1.253468e-03 < Normal mode(mw): 16 5.022861e-03 1.102390e+03 -7.713088e-04 3.248627e-01 -1.875741e-01 2.528061e-04 -3.313865e-01 1.874060e-01 -4.170055e-01 -6.775789e-02 4.265411e-02 9.366652e-04 -5.178697e-02 3.091421e-02 4.166174e-01 -6.794952e-02 3.968568e-02 -4.088095e-01 6.730960e-02 -3.685456e-02 3.257352e-03 6.847591e-02 -3.735743e-02 4.070680e-01 6.706845e-02 -3.577617e-02 -3.529330e-04 -2.939476e-04 4.026484e-04 5.179981e-04 4.160579e-03 -2.429848e-03 6.140996e-04 4.174905e-03 -1.860216e-03 < Normal mode(mw): 17 5.149816e-03 1.130254e+03 1.602248e-01 1.570102e-01 2.706571e-01 -2.514502e-01 -1.773821e-01 -3.073692e-01 -5.032123e-02 4.669895e-03 -3.765676e-02 5.102825e-01 -4.783049e-02 -7.500439e-02 -4.976045e-02 -3.776614e-02 -1.366383e-02 1.814049e-01 1.254438e-01 1.398536e-01 -5.226897e-01 3.362542e-02 5.136461e-02 1.790376e-01 4.765382e-02 1.705041e-01 2.191041e-02 -1.579750e-02 -2.780103e-02 -1.047171e-02 1.017559e-02 1.680350e-02 -9.826787e-03 -2.686032e-03 -1.466708e-02 < Normal mode(mw): 18 5.893518e-03 1.293477e+03 -2.096104e-01 -1.599298e-02 -1.217633e-02 -1.516340e-01 1.982972e-01 1.213548e-02 2.079400e-01 9.282466e-02 3.083343e-02 2.196743e-01 -3.633575e-02 -1.024280e-01 2.091695e-01 1.003083e-03 1.099360e-01 1.135719e-01 -4.563223e-01 -2.356820e-01 1.140875e-01 -4.416685e-01 2.110248e-01 3.912620e-01 2.031603e-01 -2.425252e-02 -5.055196e-03 2.160340e-03 2.131050e-03 3.552245e-03 -6.459115e-03 -3.985862e-03 8.116593e-03 5.766845e-03 6.203277e-03 < Normal mode(mw): 19 5.897346e-03 1.294318e+03 -1.766755e-01 -3.520680e-03 -1.416129e-02 -1.207894e-01 -1.125690e-01 1.859327e-01 1.668209e-01 7.665848e-02 3.884694e-02 1.831061e-01 -5.345013e-02 -7.198248e-02 1.760422e-01 -1.526085e-02 8.186278e-02 3.738277e-01 -1.008668e-01 1.703810e-01 7.845183e-02 4.768561e-01 -2.797314e-01 5.657470e-02 1.459554e-02 -5.456090e-01 -4.422556e-03 1.205687e-03 3.001952e-03 3.937106e-03 -1.540972e-03 -6.448076e-03 5.887558e-03 -9.854232e-04 7.661288e-03 < Normal mode(mw): 20 5.963321e-03 1.308797e+03 -8.265017e-03 -2.190427e-01 1.362327e-01 9.415789e-04 -3.949331e-03 -9.131173e-03 -1.952970e-01 -1.172102e-01 -4.021612e-01 -4.419782e-03 6.235263e-01 -3.626229e-01 2.169857e-01 2.545986e-01 2.901533e-01 1.935384e-02 2.343273e-02 2.176997e-02 1.300987e-02 9.551901e-03 -1.197152e-02 -2.201911e-02 -9.694515e-03 1.436643e-02 -1.590644e-04 1.370825e-03 3.647426e-04 -2.285644e-03 -2.321617e-02 1.183283e-02 5.907960e-04 3.449781e-03 -1.650327e-03 < Normal mode(mw): 21 6.053097e-03 1.328501e+03 -3.341963e-01 -9.826787e-03 -3.411469e-02 3.048798e-02 -9.483611e-02 -1.506814e-01 2.364105e-01 1.157617e-01 4.408639e-02 2.288068e-01 -8.831024e-02 -9.914850e-02 2.171758e-01 -3.681030e-02 9.927193e-02 -3.194091e-03 4.134979e-01 2.247707e-01 4.497223e-01 -5.723927e-02 -1.724067e-01 -1.807588e-02 -3.759787e-02 4.396704e-01 -2.263471e-02 1.656530e-02 2.908863e-02 1.617069e-02 -1.431802e-02 -2.552895e-02 1.176014e-02 3.647435e-04 1.139769e-02 < Normal mode(mw): 22 6.090611e-03 1.336734e+03 1.162106e-02 -1.248983e-01 -1.986875e-01 4.808489e-02 -3.030452e-04 -1.371120e-03 -1.581104e-01 -8.015031e-02 6.233059e-01 2.029617e-01 -4.410479e-02 -1.165563e-01 -1.445491e-01 6.026850e-01 2.564426e-01 -3.802987e-02 8.809874e-03 -1.748520e-02 -4.069325e-02 9.565541e-03 1.502651e-02 -4.365101e-02 -2.168017e-02 -3.210737e-03 -1.356792e-02 -1.433299e-02 -3.071546e-02 7.044598e-03 -1.131077e-02 -4.371003e-03 6.295261e-02 2.556906e-02 5.996439e-02 < Normal mode(mw): 23 6.444619e-03 1.414430e+03 4.208526e-01 -1.333610e-02 -2.297826e-02 -5.177442e-01 -1.995257e-02 -3.031609e-02 -1.804894e-01 -1.119516e-01 3.105146e-02 -1.766946e-01 5.207982e-02 8.864473e-02 -1.828256e-01 8.064695e-02 -8.398978e-02 2.444750e-01 4.263803e-03 1.675061e-01 4.508759e-01 -8.757001e-02 -1.842061e-01 2.402910e-01 1.369201e-01 8.514155e-02 -1.826129e-02 1.331776e-02 2.347183e-02 9.161453e-03 -8.808588e-03 -1.537948e-02 2.501164e-03 -3.717134e-03 1.704400e-03 < Normal mode(mw): 24 8.347793e-03 1.832128e+03 -1.361112e-03 4.905869e-04 -3.865114e-04 -5.698388e-03 -6.764454e-03 -1.199739e-02 5.561020e-03 -1.206351e-04 -4.231332e-02 -9.373877e-03 -1.016552e-03 6.005833e-05 4.567297e-03 -3.984101e-02 -2.332052e-02 3.782029e-03 4.055630e-03 1.538046e-03 3.312571e-02 -1.584273e-03 -7.057418e-03 3.508417e-03 -8.580372e-04 3.697115e-03 -3.427124e-02 -1.104676e-01 -2.227443e-01 -3.230490e-01 3.036308e-01 5.311363e-01 4.428165e-01 1.975878e-01 4.666109e-01 < Normal mode(mw): 25 1.359612e-02 2.984003e+03 2.605745e-04 5.741275e-03 1.711553e-02 -9.220358e-02 -1.194518e-01 -2.130293e-01 3.152302e-03 -1.429273e-02 3.688935e-04 -9.120842e-03 -1.796224e-02 -3.015213e-02 8.085055e-03 1.425901e-02 -2.540980e-02 -6.610350e-04 -3.291134e-03 -2.833261e-02 3.068862e-01 4.411750e-01 7.991995e-01 -3.294110e-03 -1.611022e-02 -1.774007e-02 4.717173e-03 -2.015254e-03 -3.302981e-03 1.209873e-03 -1.210120e-03 -2.140478e-03 -7.612751e-03 -1.940866e-03 -6.221236e-03 < Normal mode(mw): 26 1.374182e-02 3.015981e+03 -1.697236e-02 -2.506131e-01 1.649594e-01 3.528007e-03 4.171457e-02 -2.244999e-02 -2.108225e-01 5.430132e-01 1.141515e-02 5.588137e-03 -1.052742e-02 2.696096e-02 2.635573e-01 3.315467e-01 -6.062441e-01 -3.565365e-02 -5.291660e-02 8.928952e-02 -5.017831e-03 -4.618901e-03 -1.177852e-02 2.928505e-02 -8.437410e-02 -2.110862e-03 -7.557114e-05 -2.056569e-04 7.146107e-05 7.392893e-05 2.167464e-04 8.319135e-05 -2.913881e-04 -2.783894e-04 7.304625e-05 < Normal mode(mw): 27 1.377972e-02 3.024299e+03 1.302287e-01 -1.219049e-01 -1.433216e-01 -2.018763e-02 1.964146e-02 4.033050e-03 -2.589163e-01 7.046846e-01 -1.460250e-02 1.973380e-02 7.351115e-03 1.793899e-02 -2.061033e-01 -2.938241e-01 4.877524e-01 1.409202e-02 2.305084e-02 -3.653513e-02 1.301860e-02 1.564117e-02 2.631365e-02 3.692525e-02 -1.047366e-01 -1.576982e-03 9.351458e-04 1.065807e-04 3.303278e-04 -3.125620e-03 2.836518e-05 -2.995506e-04 7.220713e-04 4.538392e-04 5.995465e-04 < Normal mode(mw): 28 1.383054e-02 3.035453e+03 8.616236e-03 -3.745580e-02 2.483216e-02 4.278689e-03 -2.657031e-01 1.432363e-01 -5.053107e-02 1.195094e-01 2.181159e-03 -1.173084e-02 -2.064008e-02 -2.617394e-02 3.272087e-02 3.284158e-02 -6.264716e-02 2.386192e-01 3.013009e-01 -5.172383e-01 -1.991663e-03 -2.105083e-02 4.211800e-03 -2.515210e-01 6.350280e-01 1.909856e-02 2.542111e-05 -1.923717e-05 3.765085e-05 -1.363043e-04 -3.731534e-05 -2.100769e-05 -5.141874e-05 -1.909075e-04 1.667824e-04 < Normal mode(mw): 29 1.385130e-02 3.040009e+03 -5.504620e-02 -4.033856e-02 -6.946694e-02 -1.269857e-01 6.448941e-02 1.449224e-01 2.810958e-02 -8.293593e-02 -4.189306e-03 1.367339e-01 1.845959e-01 3.151639e-01 2.843551e-02 3.650718e-02 -7.342124e-02 2.300601e-01 3.274077e-01 -5.181708e-01 -2.566529e-03 8.547129e-03 1.728740e-02 2.070197e-01 -5.568046e-01 4.159142e-03 5.803448e-04 -2.768289e-04 -4.450937e-04 4.968348e-06 1.174263e-04 1.514532e-04 -1.627673e-03 2.853045e-04 2.760124e-04 < Normal mode(mw): 30 1.385752e-02 3.041373e+03 -9.010251e-02 -1.111646e-01 -2.001168e-01 5.433924e-02 -4.484056e-02 -6.589734e-02 -2.238450e-03 -1.730291e-02 -1.532715e-02 3.170216e-01 4.141798e-01 7.067487e-01 -1.039874e-02 -1.502486e-02 -3.551299e-03 -9.384287e-02 -1.333026e-01 2.065730e-01 1.867025e-02 1.281077e-02 2.422522e-02 -1.059385e-01 2.759739e-01 -2.528388e-03 -1.542325e-04 1.318682e-04 2.057911e-04 -8.161382e-04 6.890775e-04 1.108552e-03 1.633480e-03 7.354003e-05 3.697002e-04 < Normal mode(mw): 31 1.704227e-02 3.740345e+03 6.801940e-04 4.643486e-05 2.824066e-04 4.881612e-04 1.645295e-03 3.026499e-03 -7.295095e-04 1.151830e-03 -2.854393e-03 -2.657931e-04 7.127136e-06 -1.057020e-06 -6.569627e-04 -2.747250e-03 -6.363625e-04 -2.603829e-04 -1.677133e-04 -1.108307e-03 -1.033661e-02 3.035135e-03 6.321839e-03 -2.821489e-04 -7.487443e-04 -6.361843e-04 -2.611898e-01 3.975878e-02 3.283177e-02 5.136510e-01 1.094139e-01 3.029947e-01 5.356392e-01 -2.742165e-01 -4.463331e-01 < Normal mode(mw): 32 1.779541e-02 3.905640e+03 -2.382894e-05 -5.188009e-04 -8.904419e-04 -3.161561e-04 -1.207258e-03 -2.243567e-03 -6.081425e-04 1.596856e-03 -2.178596e-03 4.298628e-05 1.126972e-04 1.367546e-04 -4.736184e-04 -2.387939e-03 4.851179e-04 1.261729e-04 1.484707e-04 6.563578e-04 7.623905e-03 -2.203050e-03 -4.561347e-03 1.165371e-04 4.138042e-04 4.133789e-04 -5.039536e-02 -7.566914e-02 -1.570976e-01 6.842033e-01 1.017954e-01 3.176352e-01 -4.890412e-01 2.080106e-01 3.242384e-01 < 'i' following the frequency means the imaginary frequency. < < | normal frequencies | normalized normal mode ... < | i-th | [a.u.] | [cm-1] | [angst.] in non-mass-weighted coordinates ... < 'i' following the frequency means the imaginary frequency. < < ********** DONE: PM3/PDDG-SCF ********** < < > Error in pm3::Pm3Pddg::DoSCF: SCF did not met convergence criterion. maxIterationsSCF=500 > > key value pairs: > backtrace: > ../src/molds(+0x2a18f) [0x55b01cbec18f] > ../src/molds(+0x2a302) [0x55b01cbec302] > ../src/molds(+0x1edc5) [0x55b01cbe0dc5] > ../src/molds(+0xf2e3f) [0x55b01ccb4e3f] > ../src/molds(+0xf3628) [0x55b01ccb5628] > ../src/molds(+0x29292) [0x55b01cbeb292] > /lib/x86_64-linux-gnu/libc.so.6(__libc_start_main+0xea) [0x7f6c02876d0a] > ../src/molds(+0x2939a) [0x55b01cbeb39a] < >>>>> The MolDS finished normally! <<<<< > >>>>> The MolDS finished abnormally.............. <<<<< ------------------------------------------- ----- Test of PM3-D/HF/FREQUENCIES ---- ------------------------------------------- >>> C2H6 NH3 cluster <<< MPI processes: 1 MKL_NUM_THREADS:1 OMP_NUM_THREADS:1 command: ../src/molds < c2h6-nh3-cluster_pm3d_freq.in > temp.dat command: diff c2h6-nh3-cluster_pm3d_freq.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < < < < PM3-D-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.256835e+00 -3.420049e+01 < Energy of MO: 1 occ -1.082932e+00 -2.946832e+01 < Energy of MO: 2 occ -8.223838e-01 -2.237838e+01 < Energy of MO: 3 occ -5.704672e-01 -1.552333e+01 < Energy of MO: 4 occ -5.702899e-01 -1.551850e+01 < Energy of MO: 5 occ -5.432034e-01 -1.478143e+01 < Energy of MO: 6 occ -5.417638e-01 -1.474226e+01 < Energy of MO: 7 occ -4.895530e-01 -1.332152e+01 < Energy of MO: 8 occ -4.323065e-01 -1.176375e+01 < Energy of MO: 9 occ -4.225048e-01 -1.149703e+01 < Energy of MO: 10 occ -3.460219e-01 -9.415810e+00 < Energy of MO: 11 unocc 1.151541e-01 3.133529e+00 < Energy of MO: 12 unocc 1.649741e-01 4.489209e+00 < Energy of MO: 13 unocc 1.670317e-01 4.545199e+00 < Energy of MO: 14 unocc 1.706789e-01 4.644445e+00 < Energy of MO: 15 unocc 1.828741e-01 4.976298e+00 < Energy of MO: 16 unocc 1.927910e-01 5.246153e+00 < Energy of MO: 17 unocc 1.928969e-01 5.249033e+00 < Energy of MO: 18 unocc 1.996445e-01 5.432646e+00 < Energy of MO: 19 unocc 2.009216e-01 5.467398e+00 < Energy of MO: 20 unocc 2.093470e-01 5.696668e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.991274e+01 -5.418577e+02 < Note that this electronic energy includes core-repulsions and vdW correction. < < | [a.u.] | [eV] | < Core repulsion energy: 4.509521e+01 1.227113e+03 < < | [a.u.] | [eV] | < Empirical van der Waals correction: -5.192488e-03 -1.412959e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): 3.822290e+00 -5.298352e+00 1.672818e-02 6.533201e+00 9.715293e+00 -1.346707e+01 4.251879e-02 1.660574e+01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 3.300847e+00 -4.099919e+00 4.368220e-02 5.263728e+00 8.389918e+00 -1.042096e+01 1.110291e-01 1.337907e+01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: 5.214427e-01 -1.198433e+00 -2.695403e-02 1.307238e+00 1.325375e+00 -3.046113e+00 -6.851031e-02 3.322668e+00 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -9.693801e-02 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.054062e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 2.854559e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 2.998349e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 2.998344e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 3.529103e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 3.529099e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 1.050456e-01 < Mulliken charge(SCF): 0 8 N 5.000000e+00 3.169789e-02 < Mulliken charge(SCF): 0 9 H 1.000000e+00 2.938746e-03 < Mulliken charge(SCF): 0 10 H 1.000000e+00 1.783816e-03 < Mulliken charge(SCF): 0 11 H 1.000000e+00 1.783639e-03 < < | normal frequencies | normalized normal mode ... < | i-th | [a.u.] | [cm-1] | [a.u.] in mass-weighted coordinates ... < Normal mode(mw): 6 5.671348e-05 1.244717e+01 -1.419876e-02 -1.000256e-02 1.557220e-01 1.472344e-02 1.032357e-02 -1.672314e-01 -1.713848e-03 -1.230554e-03 1.733083e-02 -6.118070e-02 -5.477861e-02 8.870705e-02 4.385566e-02 4.260784e-02 1.041088e-01 -4.435570e-02 -3.791072e-02 -1.045623e-01 6.151490e-02 4.994427e-02 -8.967194e-02 2.291351e-03 1.614641e-03 -2.539789e-02 -2.432455e-04 -1.261988e-04 7.984635e-03 4.798005e-02 3.289086e-02 -5.343713e-01 4.179656e-01 1.373444e-01 3.259976e-01 -4.672619e-01 -1.711200e-01 2.278261e-01 < Normal mode(mw): 7 3.319039e-04 7.284447e+01 -2.250293e-01 4.837932e-01 9.578801e-03 -1.847492e-01 -3.251115e-01 -3.654089e-02 9.326225e-02 2.122772e-01 2.141800e-02 -1.499935e-01 2.003342e-01 -1.370749e-03 -1.500394e-01 2.002904e-01 -8.952078e-04 2.568140e-02 -1.485503e-01 -6.412192e-03 2.575244e-02 -1.485148e-01 -7.230400e-03 -1.879334e-01 -1.548528e-01 -2.637000e-02 3.416135e-01 -1.732845e-01 1.995370e-02 2.331159e-01 -2.108721e-01 7.875448e-03 1.256747e-01 7.403231e-02 1.597023e-02 1.255932e-01 7.407321e-02 1.570784e-02 < Normal mode(mw): 8 5.324337e-04 1.168557e+02 -5.366084e-03 -3.694401e-03 5.993819e-02 1.879090e-02 1.289445e-02 -2.096159e-01 -4.556226e-02 -3.126511e-02 5.083797e-01 -5.143378e-02 4.181746e-01 -1.783396e-01 8.677103e-02 -3.939393e-01 -2.158921e-01 -5.396649e-02 1.856701e-01 3.771423e-02 4.845166e-02 -1.894498e-01 2.382745e-02 2.526358e-02 1.733353e-02 -2.818577e-01 -7.506567e-03 -5.140374e-03 8.364835e-02 -8.200607e-03 -5.587430e-03 9.133777e-02 6.794762e-02 -1.823814e-01 1.060369e-01 -8.763340e-02 1.688463e-01 1.136919e-01 < Normal mode(mw): 9 1.118153e-03 2.454061e+02 -1.133565e-03 -7.899275e-04 1.272916e-02 -2.816337e-03 -1.932971e-03 3.149410e-02 2.468099e-02 1.693163e-02 -2.753990e-01 5.046005e-03 -2.495048e-01 1.275497e-01 -3.027181e-02 2.321850e-01 1.540045e-01 -2.640768e-02 2.853502e-01 2.003059e-01 -6.384832e-03 -3.078489e-01 1.656255e-01 2.944354e-02 2.020150e-02 -3.285290e-01 1.417212e-02 9.736994e-03 -1.583317e-01 -1.169888e-02 -7.976833e-03 1.304158e-01 1.331528e-01 -3.897724e-01 1.213609e-01 -1.567626e-01 3.735320e-01 1.423107e-01 < Normal mode(mw): 10 1.474164e-03 3.235416e+02 1.248371e-01 -1.112928e-01 4.343887e-03 1.074548e-01 -3.066311e-05 9.636052e-03 4.931795e-03 -4.706603e-02 -2.442649e-03 5.372812e-02 -4.526196e-02 2.065851e-03 5.373278e-02 -4.527505e-02 1.985293e-03 3.572519e-02 -6.862977e-03 1.778034e-03 3.554586e-02 -6.937576e-03 3.738872e-03 -2.814697e-02 -2.049028e-02 -3.755937e-03 -3.691664e-01 6.331925e-02 -2.919602e-02 3.809716e-01 -5.370267e-01 1.113394e-03 1.897298e-02 4.285130e-01 2.826681e-02 1.894331e-02 4.286803e-01 2.783882e-02 < Normal mode(mw): 11 1.806322e-03 3.964418e+02 1.350175e-03 9.526345e-04 -1.528066e-02 -1.686216e-02 -1.146696e-02 1.879501e-01 -5.047552e-03 -3.451642e-03 5.605974e-02 4.475240e-02 7.611320e-02 -5.658886e-02 -3.318091e-02 -6.818420e-02 -7.244659e-02 4.706108e-02 -3.412517e-01 -1.625484e-01 -2.126513e-02 3.590372e-01 -1.256129e-01 -3.401445e-02 -2.331611e-02 3.796549e-01 2.345113e-02 1.596688e-02 -2.612654e-01 -1.068752e-02 -7.282678e-03 1.190878e-01 1.458994e-01 -4.202455e-01 1.088324e-01 -1.673968e-01 4.053516e-01 1.315166e-01 < Normal mode(mw): 12 1.834311e-03 4.025846e+02 -1.016199e-01 6.305112e-02 -5.227682e-03 -9.991404e-02 5.624303e-01 2.559779e-02 -1.455090e-01 -3.469183e-02 -1.518177e-02 3.151313e-02 -2.565504e-02 1.796371e-03 3.162215e-02 -2.556785e-02 7.323690e-04 -8.665655e-02 2.055501e-01 6.824899e-03 -8.630392e-02 2.056736e-01 3.005591e-03 5.482689e-02 1.711178e-01 1.537479e-02 1.652705e-01 -5.968355e-01 -2.184453e-02 1.431955e-01 -2.725634e-01 -3.946195e-03 6.832400e-02 -7.909821e-02 2.604895e-03 6.860184e-02 -7.903399e-02 -9.467837e-05 < Normal mode(mw): 13 4.045334e-03 8.878481e+02 1.417609e-02 9.723795e-03 -1.581719e-01 1.174300e-02 8.054632e-03 -1.310232e-01 -1.628051e-02 -1.117300e-02 1.817453e-01 -4.545021e-01 -3.855205e-02 1.291583e-01 4.239778e-01 1.761919e-02 2.113420e-01 4.223110e-01 -7.764475e-03 2.006790e-01 -4.512489e-01 -1.208020e-02 1.221248e-01 -1.694215e-02 -1.162573e-02 1.891082e-01 1.193727e-03 8.192819e-04 -1.332461e-02 -4.274971e-04 -2.907189e-04 4.763127e-03 5.993394e-03 -1.678631e-02 4.175677e-03 -6.819876e-03 1.621698e-02 5.056648e-03 < Normal mode(mw): 14 4.140680e-03 9.087740e+02 3.367928e-02 -1.935295e-01 -8.879570e-03 2.142193e-02 -1.082314e-01 -4.733405e-03 5.234367e-01 1.921919e-01 5.872558e-02 -2.692383e-01 1.647126e-01 -2.061283e-02 -2.704223e-01 1.639079e-01 -7.549487e-03 -2.674428e-01 1.833980e-01 -6.405069e-03 -2.663171e-01 1.841617e-01 -1.883406e-02 4.315169e-01 1.776102e-01 4.959132e-02 -2.693771e-02 -9.663846e-03 -3.008133e-03 2.459787e-02 -3.740316e-02 -9.535906e-05 2.002101e-03 2.462891e-02 2.043855e-03 2.060477e-03 2.468051e-02 1.351744e-03 < Normal mode(mw): 15 5.112414e-03 1.122045e+03 -3.418813e-02 -2.345238e-02 3.815197e-01 3.401201e-02 2.332996e-02 -3.795435e-01 7.897082e-03 5.421900e-03 -8.819571e-02 4.049532e-01 3.115852e-02 -3.892675e-02 -3.912752e-01 -2.178537e-02 -1.135399e-01 4.067374e-01 8.939212e-03 1.142807e-01 -4.204426e-01 -1.832797e-02 3.847208e-02 -8.405018e-03 -5.769737e-03 9.385505e-02 4.058769e-04 2.788930e-04 -4.532371e-03 -1.269390e-04 -8.640064e-05 1.414933e-03 1.774577e-03 -5.285690e-03 1.207756e-03 -2.017732e-03 5.118370e-03 1.507601e-03 < Normal mode(mw): 16 5.156911e-03 1.131811e+03 1.809928e-01 3.493169e-01 3.769231e-02 -1.525051e-01 -3.813494e-01 -3.710839e-02 -2.997210e-01 -6.386059e-02 -3.078602e-02 3.073189e-01 -6.591110e-02 1.772622e-02 3.063152e-01 -6.661072e-02 2.912198e-02 -3.467535e-01 9.936452e-02 -2.741501e-02 -3.471696e-01 9.906794e-02 -2.257712e-02 3.344756e-01 7.010594e-02 3.428404e-02 -1.672387e-02 6.185906e-03 -1.118297e-03 9.210894e-03 -1.309162e-02 2.056574e-05 1.577438e-04 1.422919e-02 9.278537e-04 1.630961e-04 1.423781e-02 8.509390e-04 < Normal mode(mw): 17 5.290002e-03 1.161021e+03 -4.663599e-01 1.056762e-01 -3.529725e-02 5.027722e-01 -1.402193e-01 3.643675e-02 -4.051092e-01 -8.547621e-02 -4.156231e-02 -1.912600e-01 -1.564091e-02 2.203438e-02 -1.841500e-01 -1.076206e-02 -5.730235e-02 1.416439e-01 3.270533e-02 5.235115e-02 1.483124e-01 3.728077e-02 -2.206163e-02 4.337203e-01 9.506195e-02 4.471509e-02 -2.144351e-02 1.113326e-02 -1.237167e-03 1.068005e-02 -1.428665e-02 7.891674e-05 1.999106e-04 1.943338e-02 1.206454e-03 1.967966e-04 1.943770e-02 1.218766e-03 < Normal mode(mw): 18 6.207582e-03 1.362406e+03 -2.945081e-01 -1.121604e-02 -2.708333e-02 -2.903337e-01 2.911857e-03 -2.584144e-02 3.255459e-01 1.526333e-01 3.856077e-02 3.441163e-01 -4.296802e-02 -8.649826e-02 3.237988e-01 -5.690955e-02 1.402153e-01 3.138147e-01 -9.521486e-02 1.100010e-01 3.293555e-01 -8.455253e-02 -6.341271e-02 4.062135e-01 1.839921e-01 4.771962e-02 -9.631436e-03 -1.079545e-02 -1.526924e-03 8.150748e-03 -1.267704e-02 -4.867269e-05 2.073296e-03 1.231033e-02 8.878311e-04 2.062066e-03 1.230740e-02 9.959307e-04 < Normal mode(mw): 19 6.415370e-03 1.408011e+03 4.308531e-03 2.956526e-03 -4.805592e-02 2.175261e-02 1.492738e-02 -2.427248e-01 -1.124421e-02 -7.714887e-03 1.254584e-01 4.700302e-02 -6.370819e-02 1.265555e-02 -4.919573e-02 6.220206e-02 1.177248e-02 -2.357645e-01 3.286314e-01 7.779517e-02 2.218159e-01 -3.382112e-01 7.780895e-02 -6.715936e-02 -4.607869e-02 7.494130e-01 1.823911e-03 1.251284e-03 -2.035091e-02 -8.674807e-04 -5.906953e-04 9.667867e-03 8.681841e-03 -2.204087e-02 7.139082e-03 -1.004839e-02 2.109996e-02 8.113979e-03 < Normal mode(mw): 20 6.457065e-03 1.417162e+03 -9.342256e-02 -8.362986e-02 -1.351729e-02 5.043415e-02 -2.384507e-01 -1.014504e-02 -5.619949e-03 -7.777398e-03 -9.760394e-04 1.144176e-01 1.386899e-01 -1.140604e-01 9.088106e-02 1.225488e-01 1.485249e-01 7.848227e-02 4.653015e-01 3.800756e-01 1.395025e-01 5.071559e-01 -3.007422e-01 -2.767945e-01 -1.465925e-01 -3.381169e-02 4.720371e-03 1.008638e-02 1.042943e-03 -5.721857e-03 8.807022e-03 2.860073e-05 -2.138105e-03 -6.845296e-03 -8.938185e-04 -2.187149e-03 -6.881335e-03 -3.372402e-04 < Normal mode(mw): 21 6.509000e-03 1.428560e+03 2.251231e-02 1.544337e-02 -2.511795e-01 -3.587151e-03 -2.458113e-03 4.000883e-02 -6.425135e-02 -4.408522e-02 7.169000e-01 2.380182e-01 -3.579222e-01 8.798540e-02 -2.537254e-01 3.471545e-01 8.727768e-02 3.807832e-02 -5.832572e-02 -1.806133e-02 -3.491069e-02 6.049091e-02 -1.729135e-02 1.231538e-02 8.448986e-03 -1.373781e-01 -3.568426e-04 -2.438226e-04 3.977423e-03 1.903970e-04 1.282712e-04 -2.113739e-03 -1.808265e-03 3.988607e-03 -1.465338e-03 2.083006e-03 -3.801864e-03 -1.596515e-03 < Normal mode(mw): 22 6.515187e-03 1.429918e+03 4.919445e-02 -2.410753e-01 -1.041281e-02 -2.352213e-02 6.444830e-02 1.854355e-03 -2.719875e-01 -1.445547e-01 -3.327241e-02 1.068109e-01 5.275907e-01 -3.067255e-01 4.503785e-02 4.851948e-01 3.826108e-01 -1.513394e-02 -1.391876e-01 -1.070213e-01 -3.233459e-02 -1.509917e-01 8.492461e-02 8.292188e-02 4.086637e-02 9.946281e-03 -4.040773e-03 2.898147e-03 -1.840368e-04 6.850798e-03 -8.843014e-03 7.007693e-05 1.915297e-03 -5.679023e-03 2.276852e-03 2.348961e-03 -5.380127e-03 -2.574302e-03 < Normal mode(mw): 23 6.592238e-03 1.446829e+03 -6.501265e-03 -3.991598e-03 -8.286153e-04 9.271500e-03 3.091902e-03 1.021188e-03 -2.439379e-04 -5.118540e-05 -2.353490e-05 5.538691e-03 7.776038e-03 -6.249069e-03 4.257896e-03 6.899517e-03 8.029859e-03 -7.380936e-03 2.541279e-04 -4.797549e-03 -8.116690e-03 -2.500303e-04 3.408772e-03 -9.636284e-03 -2.247220e-03 -1.002320e-03 1.426166e-01 -3.780547e-01 -1.046254e-02 -3.372688e-01 4.072525e-01 -5.163988e-03 -8.094896e-02 5.056288e-01 -1.262934e-01 -1.075026e-01 4.873971e-01 1.704353e-01 < Normal mode(mw): 24 6.662857e-03 1.462328e+03 4.667891e-01 2.428890e-02 4.332798e-02 -4.618036e-01 -5.635239e-02 -4.485234e-02 -2.544843e-01 -1.418246e-01 -3.152932e-02 -2.849568e-01 3.583588e-02 9.605622e-02 -2.638069e-01 5.034652e-02 -1.399373e-01 2.627345e-01 2.594162e-02 1.980708e-01 2.933677e-01 4.695983e-02 -1.437496e-01 2.384728e-01 1.251200e-01 2.906523e-02 -2.384891e-03 -1.567868e-02 -1.177705e-03 -5.487326e-04 -1.312530e-03 -1.292672e-04 6.353048e-04 1.417186e-02 -1.156916e-03 2.656025e-04 1.392065e-02 2.964150e-03 < Normal mode(mw): 25 8.187536e-03 1.796956e+03 -1.129554e-04 -1.891452e-04 -2.063871e-05 1.109894e-03 2.449099e-05 8.899730e-05 4.942470e-04 7.004225e-05 4.545054e-05 2.016106e-04 -1.756738e-04 -7.313421e-05 1.946457e-04 -1.909284e-04 8.531510e-05 -8.708335e-04 8.704647e-04 2.277536e-04 -8.084707e-04 8.711350e-04 -2.584348e-04 -6.018114e-03 -2.480561e-03 -6.245433e-04 -2.411952e-01 -8.939757e-02 -2.383402e-02 -1.764608e-01 1.907465e-01 -1.341106e-02 5.036814e-01 4.572913e-02 4.143997e-01 5.754255e-01 9.844164e-02 -3.117634e-01 < Normal mode(mw): 26 8.187708e-03 1.796994e+03 6.437370e-06 3.025317e-06 -8.802988e-05 -6.961516e-05 -5.702133e-05 9.336538e-04 -1.607108e-05 -1.441459e-05 2.493797e-04 2.904939e-04 -2.261226e-04 4.341386e-05 -2.912094e-04 2.174944e-04 2.052148e-05 7.764090e-04 -1.110992e-03 -4.983461e-04 -7.085021e-04 1.194001e-03 -4.958600e-04 3.953079e-04 2.919280e-04 -5.262646e-03 2.000222e-02 1.468105e-02 -2.574114e-01 -6.844194e-02 -4.309575e-02 7.400210e-01 2.635159e-01 3.158987e-01 1.595983e-01 -2.698793e-01 -3.277058e-01 6.314714e-02 < Normal mode(mw): 27 1.362473e-02 2.990283e+03 1.932818e-03 1.576317e-02 1.142356e-03 6.251200e-02 -2.516929e-01 -9.873208e-03 8.393751e-03 -3.769599e-02 -1.565781e-03 -5.436234e-04 -7.089748e-03 -1.606017e-02 -3.302988e-03 -8.983354e-03 1.472769e-02 6.672673e-02 4.403906e-02 -1.165354e-01 4.454266e-02 2.881752e-02 1.309847e-01 -3.674248e-01 8.685637e-01 2.047808e-02 6.655230e-03 -1.698145e-02 -4.476833e-04 7.993683e-03 -1.115914e-03 6.468234e-04 -2.380053e-03 -4.689369e-03 5.487458e-03 -1.320632e-03 -3.962145e-03 -6.350094e-03 < Normal mode(mw): 28 1.418239e-02 3.112675e+03 1.993059e-02 1.369478e-02 -2.223921e-01 -1.740881e-02 -1.194316e-02 1.942253e-01 2.998615e-03 2.000138e-03 -3.324001e-02 1.265874e-01 2.368391e-01 4.333921e-01 -1.987953e-01 -2.863943e-01 3.721059e-01 1.733914e-01 2.460349e-01 -3.232042e-01 -1.107000e-01 -2.030169e-01 -3.762616e-01 -2.211423e-03 -1.526817e-03 2.471153e-02 1.520899e-05 1.061880e-05 -1.703046e-04 4.628211e-06 3.230698e-06 -5.300353e-05 -9.887240e-05 -2.033326e-04 1.975359e-04 6.017297e-05 1.767935e-04 2.351985e-04 < Normal mode(mw): 29 1.421003e-02 3.118740e+03 1.762743e-02 -2.938098e-01 -1.649358e-02 7.301086e-03 -7.440195e-03 2.198103e-04 -3.178201e-01 7.127368e-01 1.534377e-02 9.899778e-02 1.322876e-01 3.506484e-01 1.580911e-01 1.728251e-01 -3.088229e-01 -1.881022e-03 -1.067478e-02 1.189514e-02 3.457341e-04 -9.176323e-03 -1.333598e-02 -2.541903e-02 4.570176e-02 5.351094e-04 4.424763e-04 -8.659731e-04 -1.361174e-05 2.209224e-04 1.092453e-04 2.648136e-05 -1.623453e-04 -2.681002e-04 3.738532e-04 -9.071171e-05 -2.189231e-04 -4.263913e-04 < Normal mode(mw): 30 1.424537e-02 3.126498e+03 1.719417e-02 1.178379e-02 -1.918384e-01 1.998428e-02 1.371074e-02 -2.229577e-01 2.744874e-03 1.927706e-03 -3.079429e-02 1.169402e-01 2.053670e-01 3.735073e-01 -1.790010e-01 -2.479459e-01 3.190863e-01 -2.078781e-01 -2.835949e-01 3.691790e-01 1.360842e-01 2.343305e-01 4.318322e-01 2.774720e-03 1.912486e-03 -3.099099e-02 -2.381514e-05 -1.651086e-05 2.663931e-04 1.052112e-06 5.994211e-07 -1.026458e-05 1.403776e-04 3.018827e-04 -3.131944e-04 -7.949717e-05 -2.600873e-04 -3.674430e-04 < Normal mode(mw): 31 1.458785e-02 3.201662e+03 -6.345703e-03 -1.012285e-02 -1.191801e-03 -1.308449e-01 -1.240290e-01 -1.935893e-02 -5.235519e-03 6.242324e-04 -4.309526e-04 7.378947e-03 1.382431e-02 3.160100e-02 1.270792e-02 1.748002e-02 -2.787360e-02 2.500311e-01 3.472439e-01 -5.240400e-01 1.494530e-01 2.782450e-01 5.983247e-01 6.587873e-02 -2.111320e-01 -7.078928e-03 -1.417603e-03 4.117536e-03 1.261346e-04 -2.645908e-03 -1.024569e-04 -2.430802e-04 8.365473e-04 9.188202e-04 -1.523058e-03 5.438433e-04 7.178685e-04 1.747030e-03 < Normal mode(mw): 32 1.469050e-02 3.224192e+03 -1.485961e-01 -8.944822e-03 -1.386965e-02 4.132999e-03 5.289323e-03 6.957104e-04 2.035002e-01 -5.291118e-01 -1.429885e-02 1.170489e-01 2.514054e-01 5.003303e-01 2.010801e-01 3.090595e-01 -4.373467e-01 -1.165518e-02 -1.393460e-02 2.058863e-02 -7.671112e-03 -1.120126e-02 -2.386651e-02 -3.644685e-03 6.732637e-03 8.733807e-05 2.661344e-05 -1.007848e-04 -3.808523e-06 8.394211e-05 9.802694e-05 1.353522e-05 -4.089276e-05 -3.001752e-05 6.662809e-05 -2.813084e-05 -2.126144e-05 -7.596045e-05 < Normal mode(mw): 33 1.660938e-02 3.645336e+03 1.195830e-05 -6.129310e-05 -2.633686e-06 1.159414e-05 -4.384800e-05 -1.541374e-06 -6.913763e-06 1.136320e-04 6.339109e-06 5.609560e-05 -5.065981e-05 4.211177e-05 6.340338e-05 -4.571064e-05 -3.748625e-05 1.921957e-05 2.003994e-04 -1.746639e-04 -1.432726e-05 1.759612e-04 1.972365e-04 -2.499452e-03 -1.238114e-03 -2.929657e-04 -2.584119e-01 -9.688149e-02 -2.841514e-02 6.002083e-01 4.988337e-01 8.447629e-02 2.139240e-01 -4.768532e-02 -3.265160e-01 1.516411e-01 -8.872432e-02 3.482576e-01 < Normal mode(mw): 34 1.661349e-02 3.646240e+03 2.501255e-06 1.541789e-06 -2.758972e-05 4.008200e-06 2.669940e-06 -4.462884e-05 -9.428239e-07 -3.512899e-07 1.035220e-05 3.106473e-05 1.440933e-05 4.033781e-05 -3.724347e-05 -1.908183e-05 3.194695e-05 -5.872508e-05 -3.228197e-04 1.745213e-04 2.329378e-05 2.994682e-04 2.211094e-04 2.464814e-04 1.700136e-04 -2.820032e-03 2.406774e-02 1.671131e-02 -2.758552e-01 5.733201e-03 4.142317e-03 -4.784353e-02 -4.440197e-01 5.626441e-02 5.087169e-01 3.483250e-01 -1.228700e-01 5.702268e-01 < Normal mode(mw): 35 1.739850e-02 3.818528e+03 -4.173009e-05 1.405641e-05 -2.878253e-06 -7.792539e-04 1.515681e-03 2.336050e-05 -2.572619e-06 2.483870e-05 1.295920e-06 -3.628813e-05 -2.104975e-05 -1.339342e-05 -3.785504e-05 -2.214140e-05 4.103784e-06 1.460668e-04 6.262392e-04 -5.262045e-04 4.371144e-05 5.560059e-04 6.159054e-04 4.707803e-03 -1.156453e-02 -2.891220e-04 4.496591e-02 -1.166262e-01 -3.136292e-03 4.556360e-01 3.368751e-01 6.147310e-02 -3.551745e-01 2.233144e-02 4.505649e-01 -2.701004e-01 8.074625e-02 -5.002078e-01 < 'i' following the frequency means the imaginary frequency. < < | normal frequencies | normalized normal mode ... < | i-th | [a.u.] | [cm-1] | [angst.] in non-mass-weighted coordinates ... < 'i' following the frequency means the imaginary frequency. < < ********** DONE: PM3-D-SCF ********** < < > Error in pm3::Pm3D::DoSCF: SCF did not met convergence criterion. maxIterationsSCF=500 > > key value pairs: > backtrace: > ../src/molds(+0x2a18f) [0x556407c9e18f] > ../src/molds(+0x2a302) [0x556407c9e302] > ../src/molds(+0x1edc5) [0x556407c92dc5] > ../src/molds(+0xf2e3f) [0x556407d66e3f] > ../src/molds(+0xf3628) [0x556407d67628] > ../src/molds(+0x29292) [0x556407c9d292] > /lib/x86_64-linux-gnu/libc.so.6(__libc_start_main+0xea) [0x7f6028a76d0a] > ../src/molds(+0x2939a) [0x556407c9d39a] < >>>>> The MolDS finished normally! <<<<< > >>>>> The MolDS finished abnormally.............. <<<<< MPI processes: 1 MKL_NUM_THREADS:2 OMP_NUM_THREADS:2 command: ../src/molds < c2h6-nh3-cluster_pm3d_freq.in > temp.dat command: diff c2h6-nh3-cluster_pm3d_freq.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < < < < PM3-D-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.256835e+00 -3.420049e+01 < Energy of MO: 1 occ -1.082932e+00 -2.946832e+01 < Energy of MO: 2 occ -8.223838e-01 -2.237838e+01 < Energy of MO: 3 occ -5.704672e-01 -1.552333e+01 < Energy of MO: 4 occ -5.702899e-01 -1.551850e+01 < Energy of MO: 5 occ -5.432034e-01 -1.478143e+01 < Energy of MO: 6 occ -5.417638e-01 -1.474226e+01 < Energy of MO: 7 occ -4.895530e-01 -1.332152e+01 < Energy of MO: 8 occ -4.323065e-01 -1.176375e+01 < Energy of MO: 9 occ -4.225048e-01 -1.149703e+01 < Energy of MO: 10 occ -3.460219e-01 -9.415810e+00 < Energy of MO: 11 unocc 1.151541e-01 3.133529e+00 < Energy of MO: 12 unocc 1.649741e-01 4.489209e+00 < Energy of MO: 13 unocc 1.670317e-01 4.545199e+00 < Energy of MO: 14 unocc 1.706789e-01 4.644445e+00 < Energy of MO: 15 unocc 1.828741e-01 4.976298e+00 < Energy of MO: 16 unocc 1.927910e-01 5.246153e+00 < Energy of MO: 17 unocc 1.928969e-01 5.249033e+00 < Energy of MO: 18 unocc 1.996445e-01 5.432646e+00 < Energy of MO: 19 unocc 2.009216e-01 5.467398e+00 < Energy of MO: 20 unocc 2.093470e-01 5.696668e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.991274e+01 -5.418577e+02 < Note that this electronic energy includes core-repulsions and vdW correction. < < | [a.u.] | [eV] | < Core repulsion energy: 4.509521e+01 1.227113e+03 < < | [a.u.] | [eV] | < Empirical van der Waals correction: -5.192488e-03 -1.412959e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): 3.822290e+00 -5.298352e+00 1.672818e-02 6.533201e+00 9.715293e+00 -1.346707e+01 4.251879e-02 1.660574e+01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 3.300847e+00 -4.099919e+00 4.368220e-02 5.263728e+00 8.389918e+00 -1.042096e+01 1.110291e-01 1.337907e+01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: 5.214427e-01 -1.198433e+00 -2.695403e-02 1.307238e+00 1.325375e+00 -3.046113e+00 -6.851031e-02 3.322668e+00 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -9.693801e-02 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.054062e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 2.854559e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 2.998349e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 2.998344e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 3.529103e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 3.529099e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 1.050456e-01 < Mulliken charge(SCF): 0 8 N 5.000000e+00 3.169789e-02 < Mulliken charge(SCF): 0 9 H 1.000000e+00 2.938746e-03 < Mulliken charge(SCF): 0 10 H 1.000000e+00 1.783816e-03 < Mulliken charge(SCF): 0 11 H 1.000000e+00 1.783639e-03 < < | normal frequencies | normalized normal mode ... < | i-th | [a.u.] | [cm-1] | [a.u.] in mass-weighted coordinates ... < Normal mode(mw): 6 5.671348e-05 1.244717e+01 -1.419876e-02 -1.000256e-02 1.557220e-01 1.472344e-02 1.032357e-02 -1.672314e-01 -1.713848e-03 -1.230554e-03 1.733083e-02 -6.118070e-02 -5.477861e-02 8.870705e-02 4.385566e-02 4.260784e-02 1.041088e-01 -4.435570e-02 -3.791072e-02 -1.045623e-01 6.151490e-02 4.994427e-02 -8.967194e-02 2.291351e-03 1.614641e-03 -2.539789e-02 -2.432455e-04 -1.261988e-04 7.984635e-03 4.798005e-02 3.289086e-02 -5.343713e-01 4.179656e-01 1.373444e-01 3.259976e-01 -4.672619e-01 -1.711200e-01 2.278261e-01 < Normal mode(mw): 7 3.319039e-04 7.284447e+01 -2.250293e-01 4.837932e-01 9.578801e-03 -1.847492e-01 -3.251115e-01 -3.654089e-02 9.326225e-02 2.122772e-01 2.141800e-02 -1.499935e-01 2.003342e-01 -1.370749e-03 -1.500394e-01 2.002904e-01 -8.952078e-04 2.568140e-02 -1.485503e-01 -6.412192e-03 2.575244e-02 -1.485148e-01 -7.230400e-03 -1.879334e-01 -1.548528e-01 -2.637000e-02 3.416135e-01 -1.732845e-01 1.995370e-02 2.331159e-01 -2.108721e-01 7.875448e-03 1.256747e-01 7.403231e-02 1.597023e-02 1.255932e-01 7.407321e-02 1.570784e-02 < Normal mode(mw): 8 5.324337e-04 1.168557e+02 -5.366084e-03 -3.694401e-03 5.993819e-02 1.879090e-02 1.289445e-02 -2.096159e-01 -4.556226e-02 -3.126511e-02 5.083797e-01 -5.143378e-02 4.181746e-01 -1.783396e-01 8.677103e-02 -3.939393e-01 -2.158921e-01 -5.396649e-02 1.856701e-01 3.771423e-02 4.845166e-02 -1.894498e-01 2.382745e-02 2.526358e-02 1.733353e-02 -2.818577e-01 -7.506567e-03 -5.140374e-03 8.364835e-02 -8.200607e-03 -5.587430e-03 9.133777e-02 6.794762e-02 -1.823814e-01 1.060369e-01 -8.763340e-02 1.688463e-01 1.136919e-01 < Normal mode(mw): 9 1.118153e-03 2.454061e+02 -1.133565e-03 -7.899275e-04 1.272916e-02 -2.816337e-03 -1.932971e-03 3.149410e-02 2.468099e-02 1.693163e-02 -2.753990e-01 5.046005e-03 -2.495048e-01 1.275497e-01 -3.027181e-02 2.321850e-01 1.540045e-01 -2.640768e-02 2.853502e-01 2.003059e-01 -6.384832e-03 -3.078489e-01 1.656255e-01 2.944354e-02 2.020150e-02 -3.285290e-01 1.417212e-02 9.736994e-03 -1.583317e-01 -1.169888e-02 -7.976833e-03 1.304158e-01 1.331528e-01 -3.897724e-01 1.213609e-01 -1.567626e-01 3.735320e-01 1.423107e-01 < Normal mode(mw): 10 1.474164e-03 3.235416e+02 1.248371e-01 -1.112928e-01 4.343887e-03 1.074548e-01 -3.066311e-05 9.636052e-03 4.931795e-03 -4.706603e-02 -2.442649e-03 5.372812e-02 -4.526196e-02 2.065851e-03 5.373278e-02 -4.527505e-02 1.985293e-03 3.572519e-02 -6.862977e-03 1.778034e-03 3.554586e-02 -6.937576e-03 3.738872e-03 -2.814697e-02 -2.049028e-02 -3.755937e-03 -3.691664e-01 6.331925e-02 -2.919602e-02 3.809716e-01 -5.370267e-01 1.113394e-03 1.897298e-02 4.285130e-01 2.826681e-02 1.894331e-02 4.286803e-01 2.783882e-02 < Normal mode(mw): 11 1.806322e-03 3.964418e+02 1.350175e-03 9.526345e-04 -1.528066e-02 -1.686216e-02 -1.146696e-02 1.879501e-01 -5.047552e-03 -3.451642e-03 5.605974e-02 4.475240e-02 7.611320e-02 -5.658886e-02 -3.318091e-02 -6.818420e-02 -7.244659e-02 4.706108e-02 -3.412517e-01 -1.625484e-01 -2.126513e-02 3.590372e-01 -1.256129e-01 -3.401445e-02 -2.331611e-02 3.796549e-01 2.345113e-02 1.596688e-02 -2.612654e-01 -1.068752e-02 -7.282678e-03 1.190878e-01 1.458994e-01 -4.202455e-01 1.088324e-01 -1.673968e-01 4.053516e-01 1.315166e-01 < Normal mode(mw): 12 1.834311e-03 4.025846e+02 -1.016199e-01 6.305112e-02 -5.227682e-03 -9.991404e-02 5.624303e-01 2.559779e-02 -1.455090e-01 -3.469183e-02 -1.518177e-02 3.151313e-02 -2.565504e-02 1.796371e-03 3.162215e-02 -2.556785e-02 7.323690e-04 -8.665655e-02 2.055501e-01 6.824899e-03 -8.630392e-02 2.056736e-01 3.005591e-03 5.482689e-02 1.711178e-01 1.537479e-02 1.652705e-01 -5.968355e-01 -2.184453e-02 1.431955e-01 -2.725634e-01 -3.946195e-03 6.832400e-02 -7.909821e-02 2.604895e-03 6.860184e-02 -7.903399e-02 -9.467837e-05 < Normal mode(mw): 13 4.045334e-03 8.878481e+02 1.417609e-02 9.723795e-03 -1.581719e-01 1.174300e-02 8.054632e-03 -1.310232e-01 -1.628051e-02 -1.117300e-02 1.817453e-01 -4.545021e-01 -3.855205e-02 1.291583e-01 4.239778e-01 1.761919e-02 2.113420e-01 4.223110e-01 -7.764475e-03 2.006790e-01 -4.512489e-01 -1.208020e-02 1.221248e-01 -1.694215e-02 -1.162573e-02 1.891082e-01 1.193727e-03 8.192819e-04 -1.332461e-02 -4.274971e-04 -2.907189e-04 4.763127e-03 5.993394e-03 -1.678631e-02 4.175677e-03 -6.819876e-03 1.621698e-02 5.056648e-03 < Normal mode(mw): 14 4.140680e-03 9.087740e+02 3.367928e-02 -1.935295e-01 -8.879570e-03 2.142193e-02 -1.082314e-01 -4.733405e-03 5.234367e-01 1.921919e-01 5.872558e-02 -2.692383e-01 1.647126e-01 -2.061283e-02 -2.704223e-01 1.639079e-01 -7.549487e-03 -2.674428e-01 1.833980e-01 -6.405069e-03 -2.663171e-01 1.841617e-01 -1.883406e-02 4.315169e-01 1.776102e-01 4.959132e-02 -2.693771e-02 -9.663846e-03 -3.008133e-03 2.459787e-02 -3.740316e-02 -9.535906e-05 2.002101e-03 2.462891e-02 2.043855e-03 2.060477e-03 2.468051e-02 1.351744e-03 < Normal mode(mw): 15 5.112414e-03 1.122045e+03 -3.418813e-02 -2.345238e-02 3.815197e-01 3.401201e-02 2.332996e-02 -3.795435e-01 7.897082e-03 5.421900e-03 -8.819571e-02 4.049532e-01 3.115852e-02 -3.892675e-02 -3.912752e-01 -2.178537e-02 -1.135399e-01 4.067374e-01 8.939212e-03 1.142807e-01 -4.204426e-01 -1.832797e-02 3.847208e-02 -8.405018e-03 -5.769737e-03 9.385505e-02 4.058769e-04 2.788930e-04 -4.532371e-03 -1.269390e-04 -8.640064e-05 1.414933e-03 1.774577e-03 -5.285690e-03 1.207756e-03 -2.017732e-03 5.118370e-03 1.507601e-03 < Normal mode(mw): 16 5.156911e-03 1.131811e+03 1.809928e-01 3.493169e-01 3.769231e-02 -1.525051e-01 -3.813494e-01 -3.710839e-02 -2.997210e-01 -6.386059e-02 -3.078602e-02 3.073189e-01 -6.591110e-02 1.772622e-02 3.063152e-01 -6.661072e-02 2.912198e-02 -3.467535e-01 9.936452e-02 -2.741501e-02 -3.471696e-01 9.906794e-02 -2.257712e-02 3.344756e-01 7.010594e-02 3.428404e-02 -1.672387e-02 6.185906e-03 -1.118297e-03 9.210894e-03 -1.309162e-02 2.056574e-05 1.577438e-04 1.422919e-02 9.278537e-04 1.630961e-04 1.423781e-02 8.509390e-04 < Normal mode(mw): 17 5.290002e-03 1.161021e+03 -4.663599e-01 1.056762e-01 -3.529725e-02 5.027722e-01 -1.402193e-01 3.643675e-02 -4.051092e-01 -8.547621e-02 -4.156231e-02 -1.912600e-01 -1.564091e-02 2.203438e-02 -1.841500e-01 -1.076206e-02 -5.730235e-02 1.416439e-01 3.270533e-02 5.235115e-02 1.483124e-01 3.728077e-02 -2.206163e-02 4.337203e-01 9.506195e-02 4.471509e-02 -2.144351e-02 1.113326e-02 -1.237167e-03 1.068005e-02 -1.428665e-02 7.891674e-05 1.999106e-04 1.943338e-02 1.206454e-03 1.967966e-04 1.943770e-02 1.218766e-03 < Normal mode(mw): 18 6.207582e-03 1.362406e+03 -2.945081e-01 -1.121604e-02 -2.708333e-02 -2.903337e-01 2.911857e-03 -2.584144e-02 3.255459e-01 1.526333e-01 3.856077e-02 3.441163e-01 -4.296802e-02 -8.649826e-02 3.237988e-01 -5.690955e-02 1.402153e-01 3.138147e-01 -9.521486e-02 1.100010e-01 3.293555e-01 -8.455253e-02 -6.341271e-02 4.062135e-01 1.839921e-01 4.771962e-02 -9.631436e-03 -1.079545e-02 -1.526924e-03 8.150748e-03 -1.267704e-02 -4.867269e-05 2.073296e-03 1.231033e-02 8.878311e-04 2.062066e-03 1.230740e-02 9.959307e-04 < Normal mode(mw): 19 6.415370e-03 1.408011e+03 4.308531e-03 2.956526e-03 -4.805592e-02 2.175261e-02 1.492738e-02 -2.427248e-01 -1.124421e-02 -7.714887e-03 1.254584e-01 4.700302e-02 -6.370819e-02 1.265555e-02 -4.919573e-02 6.220206e-02 1.177248e-02 -2.357645e-01 3.286314e-01 7.779517e-02 2.218159e-01 -3.382112e-01 7.780895e-02 -6.715936e-02 -4.607869e-02 7.494130e-01 1.823911e-03 1.251284e-03 -2.035091e-02 -8.674807e-04 -5.906953e-04 9.667867e-03 8.681841e-03 -2.204087e-02 7.139082e-03 -1.004839e-02 2.109996e-02 8.113979e-03 < Normal mode(mw): 20 6.457065e-03 1.417162e+03 -9.342256e-02 -8.362986e-02 -1.351729e-02 5.043415e-02 -2.384507e-01 -1.014504e-02 -5.619949e-03 -7.777398e-03 -9.760394e-04 1.144176e-01 1.386899e-01 -1.140604e-01 9.088106e-02 1.225488e-01 1.485249e-01 7.848227e-02 4.653015e-01 3.800756e-01 1.395025e-01 5.071559e-01 -3.007422e-01 -2.767945e-01 -1.465925e-01 -3.381169e-02 4.720371e-03 1.008638e-02 1.042943e-03 -5.721857e-03 8.807022e-03 2.860073e-05 -2.138105e-03 -6.845296e-03 -8.938185e-04 -2.187149e-03 -6.881335e-03 -3.372402e-04 < Normal mode(mw): 21 6.509000e-03 1.428560e+03 2.251231e-02 1.544337e-02 -2.511795e-01 -3.587151e-03 -2.458113e-03 4.000883e-02 -6.425135e-02 -4.408522e-02 7.169000e-01 2.380182e-01 -3.579222e-01 8.798540e-02 -2.537254e-01 3.471545e-01 8.727768e-02 3.807832e-02 -5.832572e-02 -1.806133e-02 -3.491069e-02 6.049091e-02 -1.729135e-02 1.231538e-02 8.448986e-03 -1.373781e-01 -3.568426e-04 -2.438226e-04 3.977423e-03 1.903970e-04 1.282712e-04 -2.113739e-03 -1.808265e-03 3.988607e-03 -1.465338e-03 2.083006e-03 -3.801864e-03 -1.596515e-03 < Normal mode(mw): 22 6.515187e-03 1.429918e+03 4.919445e-02 -2.410753e-01 -1.041281e-02 -2.352213e-02 6.444830e-02 1.854355e-03 -2.719875e-01 -1.445547e-01 -3.327241e-02 1.068109e-01 5.275907e-01 -3.067255e-01 4.503785e-02 4.851948e-01 3.826108e-01 -1.513394e-02 -1.391876e-01 -1.070213e-01 -3.233459e-02 -1.509917e-01 8.492461e-02 8.292188e-02 4.086637e-02 9.946281e-03 -4.040773e-03 2.898147e-03 -1.840368e-04 6.850798e-03 -8.843014e-03 7.007693e-05 1.915297e-03 -5.679023e-03 2.276852e-03 2.348961e-03 -5.380127e-03 -2.574302e-03 < Normal mode(mw): 23 6.592238e-03 1.446829e+03 -6.501265e-03 -3.991598e-03 -8.286153e-04 9.271500e-03 3.091902e-03 1.021188e-03 -2.439379e-04 -5.118540e-05 -2.353490e-05 5.538691e-03 7.776038e-03 -6.249069e-03 4.257896e-03 6.899517e-03 8.029859e-03 -7.380936e-03 2.541279e-04 -4.797549e-03 -8.116690e-03 -2.500303e-04 3.408772e-03 -9.636284e-03 -2.247220e-03 -1.002320e-03 1.426166e-01 -3.780547e-01 -1.046254e-02 -3.372688e-01 4.072525e-01 -5.163988e-03 -8.094896e-02 5.056288e-01 -1.262934e-01 -1.075026e-01 4.873971e-01 1.704353e-01 < Normal mode(mw): 24 6.662857e-03 1.462328e+03 4.667891e-01 2.428890e-02 4.332798e-02 -4.618036e-01 -5.635239e-02 -4.485234e-02 -2.544843e-01 -1.418246e-01 -3.152932e-02 -2.849568e-01 3.583588e-02 9.605622e-02 -2.638069e-01 5.034652e-02 -1.399373e-01 2.627345e-01 2.594162e-02 1.980708e-01 2.933677e-01 4.695983e-02 -1.437496e-01 2.384728e-01 1.251200e-01 2.906523e-02 -2.384891e-03 -1.567868e-02 -1.177705e-03 -5.487326e-04 -1.312530e-03 -1.292672e-04 6.353048e-04 1.417186e-02 -1.156916e-03 2.656025e-04 1.392065e-02 2.964150e-03 < Normal mode(mw): 25 8.187536e-03 1.796956e+03 -1.129554e-04 -1.891452e-04 -2.063871e-05 1.109894e-03 2.449099e-05 8.899730e-05 4.942470e-04 7.004225e-05 4.545054e-05 2.016106e-04 -1.756738e-04 -7.313421e-05 1.946457e-04 -1.909284e-04 8.531510e-05 -8.708335e-04 8.704647e-04 2.277536e-04 -8.084707e-04 8.711350e-04 -2.584348e-04 -6.018114e-03 -2.480561e-03 -6.245433e-04 -2.411952e-01 -8.939757e-02 -2.383402e-02 -1.764608e-01 1.907465e-01 -1.341106e-02 5.036814e-01 4.572913e-02 4.143997e-01 5.754255e-01 9.844164e-02 -3.117634e-01 < Normal mode(mw): 26 8.187708e-03 1.796994e+03 6.437370e-06 3.025317e-06 -8.802988e-05 -6.961516e-05 -5.702133e-05 9.336538e-04 -1.607108e-05 -1.441459e-05 2.493797e-04 2.904939e-04 -2.261226e-04 4.341386e-05 -2.912094e-04 2.174944e-04 2.052148e-05 7.764090e-04 -1.110992e-03 -4.983461e-04 -7.085021e-04 1.194001e-03 -4.958600e-04 3.953079e-04 2.919280e-04 -5.262646e-03 2.000222e-02 1.468105e-02 -2.574114e-01 -6.844194e-02 -4.309575e-02 7.400210e-01 2.635159e-01 3.158987e-01 1.595983e-01 -2.698793e-01 -3.277058e-01 6.314714e-02 < Normal mode(mw): 27 1.362473e-02 2.990283e+03 1.932818e-03 1.576317e-02 1.142356e-03 6.251200e-02 -2.516929e-01 -9.873208e-03 8.393751e-03 -3.769599e-02 -1.565781e-03 -5.436234e-04 -7.089748e-03 -1.606017e-02 -3.302988e-03 -8.983354e-03 1.472769e-02 6.672673e-02 4.403906e-02 -1.165354e-01 4.454266e-02 2.881752e-02 1.309847e-01 -3.674248e-01 8.685637e-01 2.047808e-02 6.655230e-03 -1.698145e-02 -4.476833e-04 7.993683e-03 -1.115914e-03 6.468234e-04 -2.380053e-03 -4.689369e-03 5.487458e-03 -1.320632e-03 -3.962145e-03 -6.350094e-03 < Normal mode(mw): 28 1.418239e-02 3.112675e+03 1.993059e-02 1.369478e-02 -2.223921e-01 -1.740881e-02 -1.194316e-02 1.942253e-01 2.998615e-03 2.000138e-03 -3.324001e-02 1.265874e-01 2.368391e-01 4.333921e-01 -1.987953e-01 -2.863943e-01 3.721059e-01 1.733914e-01 2.460349e-01 -3.232042e-01 -1.107000e-01 -2.030169e-01 -3.762616e-01 -2.211423e-03 -1.526817e-03 2.471153e-02 1.520899e-05 1.061880e-05 -1.703046e-04 4.628211e-06 3.230698e-06 -5.300353e-05 -9.887240e-05 -2.033326e-04 1.975359e-04 6.017297e-05 1.767935e-04 2.351985e-04 < Normal mode(mw): 29 1.421003e-02 3.118740e+03 1.762743e-02 -2.938098e-01 -1.649358e-02 7.301086e-03 -7.440195e-03 2.198103e-04 -3.178201e-01 7.127368e-01 1.534377e-02 9.899778e-02 1.322876e-01 3.506484e-01 1.580911e-01 1.728251e-01 -3.088229e-01 -1.881022e-03 -1.067478e-02 1.189514e-02 3.457341e-04 -9.176323e-03 -1.333598e-02 -2.541903e-02 4.570176e-02 5.351094e-04 4.424763e-04 -8.659731e-04 -1.361174e-05 2.209224e-04 1.092453e-04 2.648136e-05 -1.623453e-04 -2.681002e-04 3.738532e-04 -9.071171e-05 -2.189231e-04 -4.263913e-04 < Normal mode(mw): 30 1.424537e-02 3.126498e+03 1.719417e-02 1.178379e-02 -1.918384e-01 1.998428e-02 1.371074e-02 -2.229577e-01 2.744874e-03 1.927706e-03 -3.079429e-02 1.169402e-01 2.053670e-01 3.735073e-01 -1.790010e-01 -2.479459e-01 3.190863e-01 -2.078781e-01 -2.835949e-01 3.691790e-01 1.360842e-01 2.343305e-01 4.318322e-01 2.774720e-03 1.912486e-03 -3.099099e-02 -2.381514e-05 -1.651086e-05 2.663931e-04 1.052112e-06 5.994211e-07 -1.026458e-05 1.403776e-04 3.018827e-04 -3.131944e-04 -7.949717e-05 -2.600873e-04 -3.674430e-04 < Normal mode(mw): 31 1.458785e-02 3.201662e+03 -6.345703e-03 -1.012285e-02 -1.191801e-03 -1.308449e-01 -1.240290e-01 -1.935893e-02 -5.235519e-03 6.242324e-04 -4.309526e-04 7.378947e-03 1.382431e-02 3.160100e-02 1.270792e-02 1.748002e-02 -2.787360e-02 2.500311e-01 3.472439e-01 -5.240400e-01 1.494530e-01 2.782450e-01 5.983247e-01 6.587873e-02 -2.111320e-01 -7.078928e-03 -1.417603e-03 4.117536e-03 1.261346e-04 -2.645908e-03 -1.024569e-04 -2.430802e-04 8.365473e-04 9.188202e-04 -1.523058e-03 5.438433e-04 7.178685e-04 1.747030e-03 < Normal mode(mw): 32 1.469050e-02 3.224192e+03 -1.485961e-01 -8.944822e-03 -1.386965e-02 4.132999e-03 5.289323e-03 6.957104e-04 2.035002e-01 -5.291118e-01 -1.429885e-02 1.170489e-01 2.514054e-01 5.003303e-01 2.010801e-01 3.090595e-01 -4.373467e-01 -1.165518e-02 -1.393460e-02 2.058863e-02 -7.671112e-03 -1.120126e-02 -2.386651e-02 -3.644685e-03 6.732637e-03 8.733807e-05 2.661344e-05 -1.007848e-04 -3.808523e-06 8.394211e-05 9.802694e-05 1.353522e-05 -4.089276e-05 -3.001752e-05 6.662809e-05 -2.813084e-05 -2.126144e-05 -7.596045e-05 < Normal mode(mw): 33 1.660938e-02 3.645336e+03 1.195830e-05 -6.129310e-05 -2.633686e-06 1.159414e-05 -4.384800e-05 -1.541374e-06 -6.913763e-06 1.136320e-04 6.339109e-06 5.609560e-05 -5.065981e-05 4.211177e-05 6.340338e-05 -4.571064e-05 -3.748625e-05 1.921957e-05 2.003994e-04 -1.746639e-04 -1.432726e-05 1.759612e-04 1.972365e-04 -2.499452e-03 -1.238114e-03 -2.929657e-04 -2.584119e-01 -9.688149e-02 -2.841514e-02 6.002083e-01 4.988337e-01 8.447629e-02 2.139240e-01 -4.768532e-02 -3.265160e-01 1.516411e-01 -8.872432e-02 3.482576e-01 < Normal mode(mw): 34 1.661349e-02 3.646240e+03 2.501255e-06 1.541789e-06 -2.758972e-05 4.008200e-06 2.669940e-06 -4.462884e-05 -9.428239e-07 -3.512899e-07 1.035220e-05 3.106473e-05 1.440933e-05 4.033781e-05 -3.724347e-05 -1.908183e-05 3.194695e-05 -5.872508e-05 -3.228197e-04 1.745213e-04 2.329378e-05 2.994682e-04 2.211094e-04 2.464814e-04 1.700136e-04 -2.820032e-03 2.406774e-02 1.671131e-02 -2.758552e-01 5.733201e-03 4.142317e-03 -4.784353e-02 -4.440197e-01 5.626441e-02 5.087169e-01 3.483250e-01 -1.228700e-01 5.702268e-01 < Normal mode(mw): 35 1.739850e-02 3.818528e+03 -4.173009e-05 1.405641e-05 -2.878253e-06 -7.792539e-04 1.515681e-03 2.336050e-05 -2.572619e-06 2.483870e-05 1.295920e-06 -3.628813e-05 -2.104975e-05 -1.339342e-05 -3.785504e-05 -2.214140e-05 4.103784e-06 1.460668e-04 6.262392e-04 -5.262045e-04 4.371144e-05 5.560059e-04 6.159054e-04 4.707803e-03 -1.156453e-02 -2.891220e-04 4.496591e-02 -1.166262e-01 -3.136292e-03 4.556360e-01 3.368751e-01 6.147310e-02 -3.551745e-01 2.233144e-02 4.505649e-01 -2.701004e-01 8.074625e-02 -5.002078e-01 < 'i' following the frequency means the imaginary frequency. < < | normal frequencies | normalized normal mode ... < | i-th | [a.u.] | [cm-1] | [angst.] in non-mass-weighted coordinates ... < 'i' following the frequency means the imaginary frequency. < < ********** DONE: PM3-D-SCF ********** < < > Error in pm3::Pm3D::DoSCF: SCF did not met convergence criterion. maxIterationsSCF=500 > > key value pairs: > backtrace: > ../src/molds(+0x2a18f) [0x564a6693118f] > ../src/molds(+0x2a302) [0x564a66931302] > ../src/molds(+0x1edc5) [0x564a66925dc5] > ../src/molds(+0xf2e3f) [0x564a669f9e3f] > ../src/molds(+0xf3628) [0x564a669fa628] > ../src/molds(+0x29292) [0x564a66930292] > /lib/x86_64-linux-gnu/libc.so.6(__libc_start_main+0xea) [0x7fb8ff6a6d0a] > ../src/molds(+0x2939a) [0x564a6693039a] < >>>>> The MolDS finished normally! <<<<< > >>>>> The MolDS finished abnormally.............. <<<<< MPI processes: 2 MKL_NUM_THREADS:4 OMP_NUM_THREADS:2 command: mpirun -np 2 ../src/molds c2h6-nh3-cluster_pm3d_freq.in > temp.dat command: diff c2h6-nh3-cluster_pm3d_freq.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < < < < PM3-D-SCF met convergence criterion(^^b < < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.256835e+00 -3.420049e+01 < Energy of MO: 1 occ -1.082932e+00 -2.946832e+01 < Energy of MO: 2 occ -8.223838e-01 -2.237838e+01 < Energy of MO: 3 occ -5.704672e-01 -1.552333e+01 < Energy of MO: 4 occ -5.702899e-01 -1.551850e+01 < Energy of MO: 5 occ -5.432034e-01 -1.478143e+01 < Energy of MO: 6 occ -5.417638e-01 -1.474226e+01 < Energy of MO: 7 occ -4.895530e-01 -1.332152e+01 < Energy of MO: 8 occ -4.323065e-01 -1.176375e+01 < Energy of MO: 9 occ -4.225048e-01 -1.149703e+01 < Energy of MO: 10 occ -3.460219e-01 -9.415810e+00 < Energy of MO: 11 unocc 1.151541e-01 3.133529e+00 < Energy of MO: 12 unocc 1.649741e-01 4.489209e+00 < Energy of MO: 13 unocc 1.670317e-01 4.545199e+00 < Energy of MO: 14 unocc 1.706789e-01 4.644445e+00 < Energy of MO: 15 unocc 1.828741e-01 4.976298e+00 < Energy of MO: 16 unocc 1.927910e-01 5.246153e+00 < Energy of MO: 17 unocc 1.928969e-01 5.249033e+00 < Energy of MO: 18 unocc 1.996445e-01 5.432646e+00 < Energy of MO: 19 unocc 2.009216e-01 5.467398e+00 < Energy of MO: 20 unocc 2.093470e-01 5.696668e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.991274e+01 -5.418577e+02 < Note that this electronic energy includes core-repulsions and vdW correction. < < | [a.u.] | [eV] | < Core repulsion energy: 4.509521e+01 1.227113e+03 < < | [a.u.] | [eV] | < Empirical van der Waals correction: -5.192488e-03 -1.412959e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): 3.822290e+00 -5.298352e+00 1.672818e-02 6.533201e+00 9.715293e+00 -1.346707e+01 4.251879e-02 1.660574e+01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 3.300847e+00 -4.099919e+00 4.368220e-02 5.263728e+00 8.389918e+00 -1.042096e+01 1.110291e-01 1.337907e+01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: 5.214427e-01 -1.198433e+00 -2.695403e-02 1.307238e+00 1.325375e+00 -3.046113e+00 -6.851031e-02 3.322668e+00 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -9.693801e-02 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.054062e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 2.854559e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 2.998349e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 2.998344e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 3.529103e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 3.529099e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 1.050456e-01 < Mulliken charge(SCF): 0 8 N 5.000000e+00 3.169789e-02 < Mulliken charge(SCF): 0 9 H 1.000000e+00 2.938746e-03 < Mulliken charge(SCF): 0 10 H 1.000000e+00 1.783816e-03 < Mulliken charge(SCF): 0 11 H 1.000000e+00 1.783639e-03 < < | normal frequencies | normalized normal mode ... < | i-th | [a.u.] | [cm-1] | [a.u.] in mass-weighted coordinates ... < Normal mode(mw): 6 5.671348e-05 1.244717e+01 -1.419876e-02 -1.000256e-02 1.557220e-01 1.472344e-02 1.032357e-02 -1.672314e-01 -1.713848e-03 -1.230554e-03 1.733083e-02 -6.118070e-02 -5.477861e-02 8.870705e-02 4.385566e-02 4.260784e-02 1.041088e-01 -4.435570e-02 -3.791072e-02 -1.045623e-01 6.151490e-02 4.994427e-02 -8.967194e-02 2.291351e-03 1.614641e-03 -2.539789e-02 -2.432455e-04 -1.261988e-04 7.984635e-03 4.798005e-02 3.289086e-02 -5.343713e-01 4.179656e-01 1.373444e-01 3.259976e-01 -4.672619e-01 -1.711200e-01 2.278261e-01 < Normal mode(mw): 7 3.319039e-04 7.284447e+01 -2.250293e-01 4.837932e-01 9.578801e-03 -1.847492e-01 -3.251115e-01 -3.654089e-02 9.326225e-02 2.122772e-01 2.141800e-02 -1.499935e-01 2.003342e-01 -1.370749e-03 -1.500394e-01 2.002904e-01 -8.952078e-04 2.568140e-02 -1.485503e-01 -6.412192e-03 2.575244e-02 -1.485148e-01 -7.230400e-03 -1.879334e-01 -1.548528e-01 -2.637000e-02 3.416135e-01 -1.732845e-01 1.995370e-02 2.331159e-01 -2.108721e-01 7.875448e-03 1.256747e-01 7.403231e-02 1.597023e-02 1.255932e-01 7.407321e-02 1.570784e-02 < Normal mode(mw): 8 5.324337e-04 1.168557e+02 -5.366084e-03 -3.694401e-03 5.993819e-02 1.879090e-02 1.289445e-02 -2.096159e-01 -4.556226e-02 -3.126511e-02 5.083797e-01 -5.143378e-02 4.181746e-01 -1.783396e-01 8.677103e-02 -3.939393e-01 -2.158921e-01 -5.396649e-02 1.856701e-01 3.771423e-02 4.845166e-02 -1.894498e-01 2.382745e-02 2.526358e-02 1.733353e-02 -2.818577e-01 -7.506567e-03 -5.140374e-03 8.364835e-02 -8.200607e-03 -5.587430e-03 9.133777e-02 6.794762e-02 -1.823814e-01 1.060369e-01 -8.763340e-02 1.688463e-01 1.136919e-01 < Normal mode(mw): 9 1.118153e-03 2.454061e+02 -1.133565e-03 -7.899275e-04 1.272916e-02 -2.816337e-03 -1.932971e-03 3.149410e-02 2.468099e-02 1.693163e-02 -2.753990e-01 5.046005e-03 -2.495048e-01 1.275497e-01 -3.027181e-02 2.321850e-01 1.540045e-01 -2.640768e-02 2.853502e-01 2.003059e-01 -6.384832e-03 -3.078489e-01 1.656255e-01 2.944354e-02 2.020150e-02 -3.285290e-01 1.417212e-02 9.736994e-03 -1.583317e-01 -1.169888e-02 -7.976833e-03 1.304158e-01 1.331528e-01 -3.897724e-01 1.213609e-01 -1.567626e-01 3.735320e-01 1.423107e-01 < Normal mode(mw): 10 1.474164e-03 3.235416e+02 1.248371e-01 -1.112928e-01 4.343887e-03 1.074548e-01 -3.066311e-05 9.636052e-03 4.931795e-03 -4.706603e-02 -2.442649e-03 5.372812e-02 -4.526196e-02 2.065851e-03 5.373278e-02 -4.527505e-02 1.985293e-03 3.572519e-02 -6.862977e-03 1.778034e-03 3.554586e-02 -6.937576e-03 3.738872e-03 -2.814697e-02 -2.049028e-02 -3.755937e-03 -3.691664e-01 6.331925e-02 -2.919602e-02 3.809716e-01 -5.370267e-01 1.113394e-03 1.897298e-02 4.285130e-01 2.826681e-02 1.894331e-02 4.286803e-01 2.783882e-02 < Normal mode(mw): 11 1.806322e-03 3.964418e+02 1.350175e-03 9.526345e-04 -1.528066e-02 -1.686216e-02 -1.146696e-02 1.879501e-01 -5.047552e-03 -3.451642e-03 5.605974e-02 4.475240e-02 7.611320e-02 -5.658886e-02 -3.318091e-02 -6.818420e-02 -7.244659e-02 4.706108e-02 -3.412517e-01 -1.625484e-01 -2.126513e-02 3.590372e-01 -1.256129e-01 -3.401445e-02 -2.331611e-02 3.796549e-01 2.345113e-02 1.596688e-02 -2.612654e-01 -1.068752e-02 -7.282678e-03 1.190878e-01 1.458994e-01 -4.202455e-01 1.088324e-01 -1.673968e-01 4.053516e-01 1.315166e-01 < Normal mode(mw): 12 1.834311e-03 4.025846e+02 -1.016199e-01 6.305112e-02 -5.227682e-03 -9.991404e-02 5.624303e-01 2.559779e-02 -1.455090e-01 -3.469183e-02 -1.518177e-02 3.151313e-02 -2.565504e-02 1.796371e-03 3.162215e-02 -2.556785e-02 7.323690e-04 -8.665655e-02 2.055501e-01 6.824899e-03 -8.630392e-02 2.056736e-01 3.005591e-03 5.482689e-02 1.711178e-01 1.537479e-02 1.652705e-01 -5.968355e-01 -2.184453e-02 1.431955e-01 -2.725634e-01 -3.946195e-03 6.832400e-02 -7.909821e-02 2.604895e-03 6.860184e-02 -7.903399e-02 -9.467837e-05 < Normal mode(mw): 13 4.045334e-03 8.878481e+02 1.417609e-02 9.723795e-03 -1.581719e-01 1.174300e-02 8.054632e-03 -1.310232e-01 -1.628051e-02 -1.117300e-02 1.817453e-01 -4.545021e-01 -3.855205e-02 1.291583e-01 4.239778e-01 1.761919e-02 2.113420e-01 4.223110e-01 -7.764475e-03 2.006790e-01 -4.512489e-01 -1.208020e-02 1.221248e-01 -1.694215e-02 -1.162573e-02 1.891082e-01 1.193727e-03 8.192819e-04 -1.332461e-02 -4.274971e-04 -2.907189e-04 4.763127e-03 5.993394e-03 -1.678631e-02 4.175677e-03 -6.819876e-03 1.621698e-02 5.056648e-03 < Normal mode(mw): 14 4.140680e-03 9.087740e+02 3.367928e-02 -1.935295e-01 -8.879570e-03 2.142193e-02 -1.082314e-01 -4.733405e-03 5.234367e-01 1.921919e-01 5.872558e-02 -2.692383e-01 1.647126e-01 -2.061283e-02 -2.704223e-01 1.639079e-01 -7.549487e-03 -2.674428e-01 1.833980e-01 -6.405069e-03 -2.663171e-01 1.841617e-01 -1.883406e-02 4.315169e-01 1.776102e-01 4.959132e-02 -2.693771e-02 -9.663846e-03 -3.008133e-03 2.459787e-02 -3.740316e-02 -9.535906e-05 2.002101e-03 2.462891e-02 2.043855e-03 2.060477e-03 2.468051e-02 1.351744e-03 < Normal mode(mw): 15 5.112414e-03 1.122045e+03 -3.418813e-02 -2.345238e-02 3.815197e-01 3.401201e-02 2.332996e-02 -3.795435e-01 7.897082e-03 5.421900e-03 -8.819571e-02 4.049532e-01 3.115852e-02 -3.892675e-02 -3.912752e-01 -2.178537e-02 -1.135399e-01 4.067374e-01 8.939212e-03 1.142807e-01 -4.204426e-01 -1.832797e-02 3.847208e-02 -8.405018e-03 -5.769737e-03 9.385505e-02 4.058769e-04 2.788930e-04 -4.532371e-03 -1.269390e-04 -8.640064e-05 1.414933e-03 1.774577e-03 -5.285690e-03 1.207756e-03 -2.017732e-03 5.118370e-03 1.507601e-03 < Normal mode(mw): 16 5.156911e-03 1.131811e+03 1.809928e-01 3.493169e-01 3.769231e-02 -1.525051e-01 -3.813494e-01 -3.710839e-02 -2.997210e-01 -6.386059e-02 -3.078602e-02 3.073189e-01 -6.591110e-02 1.772622e-02 3.063152e-01 -6.661072e-02 2.912198e-02 -3.467535e-01 9.936452e-02 -2.741501e-02 -3.471696e-01 9.906794e-02 -2.257712e-02 3.344756e-01 7.010594e-02 3.428404e-02 -1.672387e-02 6.185906e-03 -1.118297e-03 9.210894e-03 -1.309162e-02 2.056574e-05 1.577438e-04 1.422919e-02 9.278537e-04 1.630961e-04 1.423781e-02 8.509390e-04 < Normal mode(mw): 17 5.290002e-03 1.161021e+03 -4.663599e-01 1.056762e-01 -3.529725e-02 5.027722e-01 -1.402193e-01 3.643675e-02 -4.051092e-01 -8.547621e-02 -4.156231e-02 -1.912600e-01 -1.564091e-02 2.203438e-02 -1.841500e-01 -1.076206e-02 -5.730235e-02 1.416439e-01 3.270533e-02 5.235115e-02 1.483124e-01 3.728077e-02 -2.206163e-02 4.337203e-01 9.506195e-02 4.471509e-02 -2.144351e-02 1.113326e-02 -1.237167e-03 1.068005e-02 -1.428665e-02 7.891674e-05 1.999106e-04 1.943338e-02 1.206454e-03 1.967966e-04 1.943770e-02 1.218766e-03 < Normal mode(mw): 18 6.207582e-03 1.362406e+03 -2.945081e-01 -1.121604e-02 -2.708333e-02 -2.903337e-01 2.911857e-03 -2.584144e-02 3.255459e-01 1.526333e-01 3.856077e-02 3.441163e-01 -4.296802e-02 -8.649826e-02 3.237988e-01 -5.690955e-02 1.402153e-01 3.138147e-01 -9.521486e-02 1.100010e-01 3.293555e-01 -8.455253e-02 -6.341271e-02 4.062135e-01 1.839921e-01 4.771962e-02 -9.631436e-03 -1.079545e-02 -1.526924e-03 8.150748e-03 -1.267704e-02 -4.867269e-05 2.073296e-03 1.231033e-02 8.878311e-04 2.062066e-03 1.230740e-02 9.959307e-04 < Normal mode(mw): 19 6.415370e-03 1.408011e+03 4.308531e-03 2.956526e-03 -4.805592e-02 2.175261e-02 1.492738e-02 -2.427248e-01 -1.124421e-02 -7.714887e-03 1.254584e-01 4.700302e-02 -6.370819e-02 1.265555e-02 -4.919573e-02 6.220206e-02 1.177248e-02 -2.357645e-01 3.286314e-01 7.779517e-02 2.218159e-01 -3.382112e-01 7.780895e-02 -6.715936e-02 -4.607869e-02 7.494130e-01 1.823911e-03 1.251284e-03 -2.035091e-02 -8.674807e-04 -5.906953e-04 9.667867e-03 8.681841e-03 -2.204087e-02 7.139082e-03 -1.004839e-02 2.109996e-02 8.113979e-03 < Normal mode(mw): 20 6.457065e-03 1.417162e+03 -9.342256e-02 -8.362986e-02 -1.351729e-02 5.043415e-02 -2.384507e-01 -1.014504e-02 -5.619949e-03 -7.777398e-03 -9.760394e-04 1.144176e-01 1.386899e-01 -1.140604e-01 9.088106e-02 1.225488e-01 1.485249e-01 7.848227e-02 4.653015e-01 3.800756e-01 1.395025e-01 5.071559e-01 -3.007422e-01 -2.767945e-01 -1.465925e-01 -3.381169e-02 4.720371e-03 1.008638e-02 1.042943e-03 -5.721857e-03 8.807022e-03 2.860073e-05 -2.138105e-03 -6.845296e-03 -8.938185e-04 -2.187149e-03 -6.881335e-03 -3.372402e-04 < Normal mode(mw): 21 6.509000e-03 1.428560e+03 2.251231e-02 1.544337e-02 -2.511795e-01 -3.587151e-03 -2.458113e-03 4.000883e-02 -6.425135e-02 -4.408522e-02 7.169000e-01 2.380182e-01 -3.579222e-01 8.798540e-02 -2.537254e-01 3.471545e-01 8.727768e-02 3.807832e-02 -5.832572e-02 -1.806133e-02 -3.491069e-02 6.049091e-02 -1.729135e-02 1.231538e-02 8.448986e-03 -1.373781e-01 -3.568426e-04 -2.438226e-04 3.977423e-03 1.903970e-04 1.282712e-04 -2.113739e-03 -1.808265e-03 3.988607e-03 -1.465338e-03 2.083006e-03 -3.801864e-03 -1.596515e-03 < Normal mode(mw): 22 6.515187e-03 1.429918e+03 4.919445e-02 -2.410753e-01 -1.041281e-02 -2.352213e-02 6.444830e-02 1.854355e-03 -2.719875e-01 -1.445547e-01 -3.327241e-02 1.068109e-01 5.275907e-01 -3.067255e-01 4.503785e-02 4.851948e-01 3.826108e-01 -1.513394e-02 -1.391876e-01 -1.070213e-01 -3.233459e-02 -1.509917e-01 8.492461e-02 8.292188e-02 4.086637e-02 9.946281e-03 -4.040773e-03 2.898147e-03 -1.840368e-04 6.850798e-03 -8.843014e-03 7.007693e-05 1.915297e-03 -5.679023e-03 2.276852e-03 2.348961e-03 -5.380127e-03 -2.574302e-03 < Normal mode(mw): 23 6.592238e-03 1.446829e+03 -6.501265e-03 -3.991598e-03 -8.286153e-04 9.271500e-03 3.091902e-03 1.021188e-03 -2.439379e-04 -5.118540e-05 -2.353490e-05 5.538691e-03 7.776038e-03 -6.249069e-03 4.257896e-03 6.899517e-03 8.029859e-03 -7.380936e-03 2.541279e-04 -4.797549e-03 -8.116690e-03 -2.500303e-04 3.408772e-03 -9.636284e-03 -2.247220e-03 -1.002320e-03 1.426166e-01 -3.780547e-01 -1.046254e-02 -3.372688e-01 4.072525e-01 -5.163988e-03 -8.094896e-02 5.056288e-01 -1.262934e-01 -1.075026e-01 4.873971e-01 1.704353e-01 < Normal mode(mw): 24 6.662857e-03 1.462328e+03 4.667891e-01 2.428890e-02 4.332798e-02 -4.618036e-01 -5.635239e-02 -4.485234e-02 -2.544843e-01 -1.418246e-01 -3.152932e-02 -2.849568e-01 3.583588e-02 9.605622e-02 -2.638069e-01 5.034652e-02 -1.399373e-01 2.627345e-01 2.594162e-02 1.980708e-01 2.933677e-01 4.695983e-02 -1.437496e-01 2.384728e-01 1.251200e-01 2.906523e-02 -2.384891e-03 -1.567868e-02 -1.177705e-03 -5.487326e-04 -1.312530e-03 -1.292672e-04 6.353048e-04 1.417186e-02 -1.156916e-03 2.656025e-04 1.392065e-02 2.964150e-03 < Normal mode(mw): 25 8.187536e-03 1.796956e+03 -1.129554e-04 -1.891452e-04 -2.063871e-05 1.109894e-03 2.449099e-05 8.899730e-05 4.942470e-04 7.004225e-05 4.545054e-05 2.016106e-04 -1.756738e-04 -7.313421e-05 1.946457e-04 -1.909284e-04 8.531510e-05 -8.708335e-04 8.704647e-04 2.277536e-04 -8.084707e-04 8.711350e-04 -2.584348e-04 -6.018114e-03 -2.480561e-03 -6.245433e-04 -2.411952e-01 -8.939757e-02 -2.383402e-02 -1.764608e-01 1.907465e-01 -1.341106e-02 5.036814e-01 4.572913e-02 4.143997e-01 5.754255e-01 9.844164e-02 -3.117634e-01 < Normal mode(mw): 26 8.187708e-03 1.796994e+03 6.437370e-06 3.025317e-06 -8.802988e-05 -6.961516e-05 -5.702133e-05 9.336538e-04 -1.607108e-05 -1.441459e-05 2.493797e-04 2.904939e-04 -2.261226e-04 4.341386e-05 -2.912094e-04 2.174944e-04 2.052148e-05 7.764090e-04 -1.110992e-03 -4.983461e-04 -7.085021e-04 1.194001e-03 -4.958600e-04 3.953079e-04 2.919280e-04 -5.262646e-03 2.000222e-02 1.468105e-02 -2.574114e-01 -6.844194e-02 -4.309575e-02 7.400210e-01 2.635159e-01 3.158987e-01 1.595983e-01 -2.698793e-01 -3.277058e-01 6.314714e-02 < Normal mode(mw): 27 1.362473e-02 2.990283e+03 1.932818e-03 1.576317e-02 1.142356e-03 6.251200e-02 -2.516929e-01 -9.873208e-03 8.393751e-03 -3.769599e-02 -1.565781e-03 -5.436234e-04 -7.089748e-03 -1.606017e-02 -3.302988e-03 -8.983354e-03 1.472769e-02 6.672673e-02 4.403906e-02 -1.165354e-01 4.454266e-02 2.881752e-02 1.309847e-01 -3.674248e-01 8.685637e-01 2.047808e-02 6.655230e-03 -1.698145e-02 -4.476833e-04 7.993683e-03 -1.115914e-03 6.468234e-04 -2.380053e-03 -4.689369e-03 5.487458e-03 -1.320632e-03 -3.962145e-03 -6.350094e-03 < Normal mode(mw): 28 1.418239e-02 3.112675e+03 1.993059e-02 1.369478e-02 -2.223921e-01 -1.740881e-02 -1.194316e-02 1.942253e-01 2.998615e-03 2.000138e-03 -3.324001e-02 1.265874e-01 2.368391e-01 4.333921e-01 -1.987953e-01 -2.863943e-01 3.721059e-01 1.733914e-01 2.460349e-01 -3.232042e-01 -1.107000e-01 -2.030169e-01 -3.762616e-01 -2.211423e-03 -1.526817e-03 2.471153e-02 1.520899e-05 1.061880e-05 -1.703046e-04 4.628211e-06 3.230698e-06 -5.300353e-05 -9.887240e-05 -2.033326e-04 1.975359e-04 6.017297e-05 1.767935e-04 2.351985e-04 < Normal mode(mw): 29 1.421003e-02 3.118740e+03 1.762743e-02 -2.938098e-01 -1.649358e-02 7.301086e-03 -7.440195e-03 2.198103e-04 -3.178201e-01 7.127368e-01 1.534377e-02 9.899778e-02 1.322876e-01 3.506484e-01 1.580911e-01 1.728251e-01 -3.088229e-01 -1.881022e-03 -1.067478e-02 1.189514e-02 3.457341e-04 -9.176323e-03 -1.333598e-02 -2.541903e-02 4.570176e-02 5.351094e-04 4.424763e-04 -8.659731e-04 -1.361174e-05 2.209224e-04 1.092453e-04 2.648136e-05 -1.623453e-04 -2.681002e-04 3.738532e-04 -9.071171e-05 -2.189231e-04 -4.263913e-04 < Normal mode(mw): 30 1.424537e-02 3.126498e+03 1.719417e-02 1.178379e-02 -1.918384e-01 1.998428e-02 1.371074e-02 -2.229577e-01 2.744874e-03 1.927706e-03 -3.079429e-02 1.169402e-01 2.053670e-01 3.735073e-01 -1.790010e-01 -2.479459e-01 3.190863e-01 -2.078781e-01 -2.835949e-01 3.691790e-01 1.360842e-01 2.343305e-01 4.318322e-01 2.774720e-03 1.912486e-03 -3.099099e-02 -2.381514e-05 -1.651086e-05 2.663931e-04 1.052112e-06 5.994211e-07 -1.026458e-05 1.403776e-04 3.018827e-04 -3.131944e-04 -7.949717e-05 -2.600873e-04 -3.674430e-04 < Normal mode(mw): 31 1.458785e-02 3.201662e+03 -6.345703e-03 -1.012285e-02 -1.191801e-03 -1.308449e-01 -1.240290e-01 -1.935893e-02 -5.235519e-03 6.242324e-04 -4.309526e-04 7.378947e-03 1.382431e-02 3.160100e-02 1.270792e-02 1.748002e-02 -2.787360e-02 2.500311e-01 3.472439e-01 -5.240400e-01 1.494530e-01 2.782450e-01 5.983247e-01 6.587873e-02 -2.111320e-01 -7.078928e-03 -1.417603e-03 4.117536e-03 1.261346e-04 -2.645908e-03 -1.024569e-04 -2.430802e-04 8.365473e-04 9.188202e-04 -1.523058e-03 5.438433e-04 7.178685e-04 1.747030e-03 < Normal mode(mw): 32 1.469050e-02 3.224192e+03 -1.485961e-01 -8.944822e-03 -1.386965e-02 4.132999e-03 5.289323e-03 6.957104e-04 2.035002e-01 -5.291118e-01 -1.429885e-02 1.170489e-01 2.514054e-01 5.003303e-01 2.010801e-01 3.090595e-01 -4.373467e-01 -1.165518e-02 -1.393460e-02 2.058863e-02 -7.671112e-03 -1.120126e-02 -2.386651e-02 -3.644685e-03 6.732637e-03 8.733807e-05 2.661344e-05 -1.007848e-04 -3.808523e-06 8.394211e-05 9.802694e-05 1.353522e-05 -4.089276e-05 -3.001752e-05 6.662809e-05 -2.813084e-05 -2.126144e-05 -7.596045e-05 < Normal mode(mw): 33 1.660938e-02 3.645336e+03 1.195830e-05 -6.129310e-05 -2.633686e-06 1.159414e-05 -4.384800e-05 -1.541374e-06 -6.913763e-06 1.136320e-04 6.339109e-06 5.609560e-05 -5.065981e-05 4.211177e-05 6.340338e-05 -4.571064e-05 -3.748625e-05 1.921957e-05 2.003994e-04 -1.746639e-04 -1.432726e-05 1.759612e-04 1.972365e-04 -2.499452e-03 -1.238114e-03 -2.929657e-04 -2.584119e-01 -9.688149e-02 -2.841514e-02 6.002083e-01 4.988337e-01 8.447629e-02 2.139240e-01 -4.768532e-02 -3.265160e-01 1.516411e-01 -8.872432e-02 3.482576e-01 < Normal mode(mw): 34 1.661349e-02 3.646240e+03 2.501255e-06 1.541789e-06 -2.758972e-05 4.008200e-06 2.669940e-06 -4.462884e-05 -9.428239e-07 -3.512899e-07 1.035220e-05 3.106473e-05 1.440933e-05 4.033781e-05 -3.724347e-05 -1.908183e-05 3.194695e-05 -5.872508e-05 -3.228197e-04 1.745213e-04 2.329378e-05 2.994682e-04 2.211094e-04 2.464814e-04 1.700136e-04 -2.820032e-03 2.406774e-02 1.671131e-02 -2.758552e-01 5.733201e-03 4.142317e-03 -4.784353e-02 -4.440197e-01 5.626441e-02 5.087169e-01 3.483250e-01 -1.228700e-01 5.702268e-01 < Normal mode(mw): 35 1.739850e-02 3.818528e+03 -4.173009e-05 1.405641e-05 -2.878253e-06 -7.792539e-04 1.515681e-03 2.336050e-05 -2.572619e-06 2.483870e-05 1.295920e-06 -3.628813e-05 -2.104975e-05 -1.339342e-05 -3.785504e-05 -2.214140e-05 4.103784e-06 1.460668e-04 6.262392e-04 -5.262045e-04 4.371144e-05 5.560059e-04 6.159054e-04 4.707803e-03 -1.156453e-02 -2.891220e-04 4.496591e-02 -1.166262e-01 -3.136292e-03 4.556360e-01 3.368751e-01 6.147310e-02 -3.551745e-01 2.233144e-02 4.505649e-01 -2.701004e-01 8.074625e-02 -5.002078e-01 < 'i' following the frequency means the imaginary frequency. < < | normal frequencies | normalized normal mode ... < | i-th | [a.u.] | [cm-1] | [angst.] in non-mass-weighted coordinates ... < 'i' following the frequency means the imaginary frequency. < < ********** DONE: PM3-D-SCF ********** < < > Error in pm3::Pm3D::DoSCF: SCF did not met convergence criterion. maxIterationsSCF=500 > > key value pairs: > backtrace: > ../src/molds(+0x2a18f) [0x55c661d8b18f] > ../src/molds(+0x2a302) [0x55c661d8b302] > ../src/molds(+0x1edc5) [0x55c661d7fdc5] > ../src/molds(+0xf2e3f) [0x55c661e53e3f] > ../src/molds(+0xf3628) [0x55c661e54628] > ../src/molds(+0x29292) [0x55c661d8a292] > /lib/x86_64-linux-gnu/libc.so.6(__libc_start_main+0xea) [0x7fe7ff5a6d0a] > ../src/molds(+0x2939a) [0x55c661d8a39a] < >>>>> The MolDS finished normally! <<<<< > >>>>> The MolDS finished abnormally.............. <<<<< --------------------------------------------------- ----------- Test of limitation of Heap ---------- --------------------------------------------------- >>> C2H6 <<< MPI processes: 1 MKL_NUM_THREADS:1 OMP_NUM_THREADS:1 command: ../src/molds < c2h6_mndo_directCIS_singlet_force_heap_limit.in > temp.dat command: diff c2h6_mndo_directCIS_singlet_force_heap_limit.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < ./molds(_ZN10MolDS_base14MolDSException12GetBacktraceEi+0x61) [0x4a3cc1] < ./molds(_ZN10MolDS_base14MolDSExceptionC1ESs+0xb2) [0x4a2d4a] < ./molds(_ZNK10MolDS_base13MallocerFreer14CheckLimitHeapEd+0x2e5) [0x4b2dcf] < ./molds(_ZNK10MolDS_base13MallocerFreer6MallocIdEEvPPT_m+0x58) [0x4b942c] < ./molds(_ZNK10MolDS_base13MallocerFreer6MallocIdEEvPPPT_mm+0xc1) [0x4b8fdd] < ./molds(_ZNK10MolDS_base13MallocerFreer6MallocIdEEvPPPPT_mmm+0xda) [0x51822e] < ./molds(_ZNK10MolDS_base13MallocerFreer6MallocIdEEvPPPPPT_mmmm+0xf3) [0x517ba7] < ./molds(_ZNK10MolDS_base13MallocerFreer6MallocIdEEvPPPPPPT_mmmmm+0x102) [0x58bba2] < ./molds(_ZNK10MolDS_base13MallocerFreer6MallocIdEEvPPPPPPPT_mmmmmm+0x10e) [0x58b47a] < ./molds(_ZN10MolDS_mndo4Mndo11SetMoleculeEPN10MolDS_base8MoleculeE+0xc1) [0x58dba1] < ./molds(_ZN8MolDS_md2MD4DoMDEv+0x14c) [0x5d2c72] < ./molds(_ZNK10MolDS_base5MolDS4DoMDEPNS_8MoleculeEPb+0x16e) [0x5f0c8c] < ./molds(_ZN10MolDS_base5MolDS3RunEiPPc+0x394) [0x5f0094] < ./molds(main+0x6e2) [0x5f2ff6] < /lib/x86_64-linux-gnu/libc.so.6(__libc_start_main+0xed) [0x7f234416d76d] < ./molds() [0x48f4f9] > ../src/molds(+0x2a18f) [0x55cb572a718f] > ../src/molds(+0x2a302) [0x55cb572a7302] > ../src/molds(+0x1566e) [0x55cb5729266e] > ../src/molds(+0x3f558) [0x55cb572bc558] > ../src/molds(+0x75ec0) [0x55cb572f2ec0] > ../src/molds(+0x761ba) [0x55cb572f31ba] > ../src/molds(+0xd5470) [0x55cb57352470] > ../src/molds(+0xd57b7) [0x55cb573527b7] > ../src/molds(+0xd4b95) [0x55cb57351b95] > ../src/molds(+0xdbb7c) [0x55cb57358b7c] > ../src/molds(+0xf305a) [0x55cb5737005a] > ../src/molds(+0xf3640) [0x55cb57370640] > ../src/molds(+0x29292) [0x55cb572a6292] > /lib/x86_64-linux-gnu/libc.so.6(__libc_start_main+0xea) [0x7f15c9b16d0a] > ../src/molds(+0x2939a) [0x55cb572a639a] MPI processes: 1 MKL_NUM_THREADS:2 OMP_NUM_THREADS:2 command: ../src/molds < c2h6_mndo_directCIS_singlet_force_heap_limit.in > temp.dat command: diff c2h6_mndo_directCIS_singlet_force_heap_limit.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < ./molds(_ZN10MolDS_base14MolDSException12GetBacktraceEi+0x61) [0x4a3cc1] < ./molds(_ZN10MolDS_base14MolDSExceptionC1ESs+0xb2) [0x4a2d4a] < ./molds(_ZNK10MolDS_base13MallocerFreer14CheckLimitHeapEd+0x2e5) [0x4b2dcf] < ./molds(_ZNK10MolDS_base13MallocerFreer6MallocIdEEvPPT_m+0x58) [0x4b942c] < ./molds(_ZNK10MolDS_base13MallocerFreer6MallocIdEEvPPPT_mm+0xc1) [0x4b8fdd] < ./molds(_ZNK10MolDS_base13MallocerFreer6MallocIdEEvPPPPT_mmm+0xda) [0x51822e] < ./molds(_ZNK10MolDS_base13MallocerFreer6MallocIdEEvPPPPPT_mmmm+0xf3) [0x517ba7] < ./molds(_ZNK10MolDS_base13MallocerFreer6MallocIdEEvPPPPPPT_mmmmm+0x102) [0x58bba2] < ./molds(_ZNK10MolDS_base13MallocerFreer6MallocIdEEvPPPPPPPT_mmmmmm+0x10e) [0x58b47a] < ./molds(_ZN10MolDS_mndo4Mndo11SetMoleculeEPN10MolDS_base8MoleculeE+0xc1) [0x58dba1] < ./molds(_ZN8MolDS_md2MD4DoMDEv+0x14c) [0x5d2c72] < ./molds(_ZNK10MolDS_base5MolDS4DoMDEPNS_8MoleculeEPb+0x16e) [0x5f0c8c] < ./molds(_ZN10MolDS_base5MolDS3RunEiPPc+0x394) [0x5f0094] < ./molds(main+0x6e2) [0x5f2ff6] < /lib/x86_64-linux-gnu/libc.so.6(__libc_start_main+0xed) [0x7f234416d76d] < ./molds() [0x48f4f9] > ../src/molds(+0x2a18f) [0x55635cd6218f] > ../src/molds(+0x2a302) [0x55635cd62302] > ../src/molds(+0x1566e) [0x55635cd4d66e] > ../src/molds(+0x3f558) [0x55635cd77558] > ../src/molds(+0x75ec0) [0x55635cdadec0] > ../src/molds(+0x761ba) [0x55635cdae1ba] > ../src/molds(+0xd5470) [0x55635ce0d470] > ../src/molds(+0xd57b7) [0x55635ce0d7b7] > ../src/molds(+0xd4b95) [0x55635ce0cb95] > ../src/molds(+0xdbb7c) [0x55635ce13b7c] > ../src/molds(+0xf305a) [0x55635ce2b05a] > ../src/molds(+0xf3640) [0x55635ce2b640] > ../src/molds(+0x29292) [0x55635cd61292] > /lib/x86_64-linux-gnu/libc.so.6(__libc_start_main+0xea) [0x7f102bae6d0a] > ../src/molds(+0x2939a) [0x55635cd6139a] make[1]: Leaving directory '/build/molds-0.3.1' fakeroot debian/rules binary dh binary dh: warning: Compatibility levels before 10 are deprecated (level 7 in use) dh_testroot dh_prep dh_install dh_install: warning: Compatibility levels before 10 are deprecated (level 7 in use) dh_installdocs dh_installdocs: warning: Compatibility levels before 10 are deprecated (level 7 in use) dh_installchangelogs dh_installchangelogs: warning: Compatibility levels before 10 are deprecated (level 7 in use) dh_installexamples dh_installexamples: warning: Compatibility levels before 10 are deprecated (level 7 in use) dh_lintian dh_lintian: warning: Compatibility levels before 10 are deprecated (level 7 in use) dh_perl dh_link dh_link: warning: Compatibility levels before 10 are deprecated (level 7 in use) dh_strip_nondeterminism dh_compress dh_compress: warning: Compatibility levels before 10 are deprecated (level 7 in use) dh_fixperms dh_missing dh_missing: warning: Compatibility levels before 10 are deprecated (level 7 in use) dh_strip dh_strip: warning: Compatibility levels before 10 are deprecated (level 7 in use) dh_makeshlibs dh_makeshlibs: warning: Compatibility levels before 10 are deprecated (level 7 in use) dh_shlibdeps dh_shlibdeps: warning: Compatibility levels before 10 are deprecated (level 7 in use) dh_installdeb dh_installdeb: warning: Compatibility levels before 10 are deprecated (level 7 in use) dh_gencontrol dpkg-gencontrol: warning: unknown information field 'Dm-Upload-Allowed' in input data in general section of control info file dpkg-gencontrol: warning: unknown information field 'Dm-Upload-Allowed' in input data in general section of control info file dh_md5sums dh_builddeb dpkg-deb: building package 'molds-dbgsym' in '../molds-dbgsym_0.3.1-1_amd64.deb'. dpkg-deb: building package 'molds' in '../molds_0.3.1-1_amd64.deb'. dpkg-genbuildinfo --build=binary dpkg-genchanges --build=binary >../molds_0.3.1-1_amd64.changes dpkg-genchanges: warning: unknown information field 'Dm-Upload-Allowed' in input data in general section of control info file dpkg-genchanges: info: binary-only upload (no source code included) dpkg-source --after-build . dpkg-source: warning: unknown information field 'Dm-Upload-Allowed' in input data in general section of control info file dpkg-buildpackage: info: binary-only upload (no source included) dpkg-genchanges: warning: unknown information field 'Dm-Upload-Allowed' in input data in general section of control info file dpkg-genchanges: info: including full source code in upload I: copying local configuration I: user script /srv/workspace/pbuilder/1465809/tmp/hooks/B01_cleanup starting I: user script /srv/workspace/pbuilder/1465809/tmp/hooks/B01_cleanup finished I: unmounting dev/ptmx filesystem I: unmounting dev/pts filesystem I: unmounting dev/shm filesystem I: unmounting proc filesystem I: unmounting sys filesystem I: cleaning the build env I: removing directory /srv/workspace/pbuilder/1465809 and its subdirectories I: Current time: Sun Nov 27 14:54:18 +14 2022 I: pbuilder-time-stamp: 1669510458